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 3mqk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRLGKVLHY AKQGFLIVRT NWVPSLNDRV VDKRLQFVGI VKDVFGPVKM DATA SEQUENCE PYVAIKPKVS NPEIYVGEVL YVDER 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 0.000 176.352 176.300 0.087 0.000 0.000 1 M CA 0.000 55.316 55.300 0.027 0.000 0.000 1 M CB 0.000 32.562 32.600 -0.063 0.000 0.000 2 K N 2.002 122.501 120.400 0.166 0.000 2.527 2 K HA 0.425 4.746 4.320 0.002 0.000 0.240 2 K C 0.022 176.774 176.600 0.253 0.000 0.989 2 K CA -0.669 55.641 56.287 0.038 0.000 0.985 2 K CB 2.421 34.812 32.500 -0.182 0.000 1.221 2 K HN 0.613 nan 8.250 nan 0.000 0.458 3 R N 3.504 124.120 120.500 0.193 0.000 2.473 3 R HA -0.073 4.269 4.340 0.002 0.000 0.315 3 R C 0.474 176.903 176.300 0.215 0.000 0.972 3 R CA -0.187 55.881 56.100 -0.055 0.000 1.047 3 R CB 0.338 30.584 30.300 -0.091 0.000 0.932 3 R HN 0.462 nan 8.270 nan 0.000 0.411 4 L N 4.173 125.423 121.223 0.045 0.000 2.013 4 L HA 0.308 4.649 4.340 0.002 0.000 0.204 4 L C 1.274 178.094 176.870 -0.083 0.000 1.081 4 L CA 2.351 57.188 54.840 -0.004 0.000 0.751 4 L CB -0.830 41.146 42.059 -0.137 0.000 0.901 4 L HN 1.034 nan 8.230 nan 0.000 0.440 5 G N -1.930 106.773 108.800 -0.161 0.000 2.356 5 G HA2 0.037 3.998 3.960 0.002 0.000 0.288 5 G HA3 0.037 3.998 3.960 0.002 0.000 0.288 5 G C -1.175 173.659 174.900 -0.110 0.000 1.302 5 G CA -0.893 44.131 45.100 -0.127 0.000 0.887 5 G HN -0.071 nan 8.290 nan 0.000 0.521 6 K N -0.102 120.256 120.400 -0.070 0.000 2.270 6 K HA 0.433 4.754 4.320 0.002 0.000 0.276 6 K C 0.254 176.836 176.600 -0.030 0.000 1.023 6 K CA -0.370 55.898 56.287 -0.032 0.000 0.955 6 K CB 1.635 34.127 32.500 -0.012 0.000 0.975 6 K HN 0.273 nan 8.250 nan 0.000 0.471 7 V N 6.289 126.207 119.914 0.007 0.000 2.425 7 V HA -0.065 4.056 4.120 0.002 0.000 0.276 7 V C 1.736 177.829 176.094 -0.002 0.000 1.017 7 V CA 0.307 62.614 62.300 0.012 0.000 1.062 7 V CB 0.028 31.900 31.823 0.082 0.000 0.997 7 V HN 0.763 nan 8.190 nan 0.000 0.476 8 L N 5.519 126.689 121.223 -0.087 0.000 2.012 8 L HA -0.017 4.325 4.340 0.002 0.000 0.210 8 L C 1.105 177.972 176.870 -0.005 0.000 1.073 8 L CA 1.502 56.280 54.840 -0.104 0.000 0.748 8 L CB -0.331 41.566 42.059 -0.270 0.000 0.891 8 L HN 0.917 nan 8.230 nan 0.000 0.431 9 H N -5.141 114.011 119.070 0.137 0.000 2.935 9 H HA 0.146 4.704 4.556 0.002 0.000 0.297 9 H C -1.918 173.549 175.328 0.232 0.000 1.423 9 H CA -0.960 55.182 56.048 0.156 0.000 1.161 9 H CB 1.124 30.956 29.762 0.116 0.000 1.841 9 H HN -0.180 nan 8.280 nan 0.000 0.506 10 Y N 1.784 122.256 120.300 0.286 0.000 2.328 10 Y HA 0.593 5.144 4.550 0.002 0.000 0.337 10 Y C -0.517 175.523 175.900 0.235 0.000 1.008 10 Y CA -0.261 57.973 58.100 0.224 0.000 1.129 10 Y CB 0.914 39.458 38.460 0.139 0.000 1.185 10 Y HN 0.839 nan 8.280 nan 0.000 0.476 11 A N 5.342 128.098 122.820 -0.108 0.000 2.327 11 A HA 0.374 4.696 4.320 0.002 0.000 0.283 11 A C 0.985 178.333 177.584 -0.393 0.000 1.127 11 A CA -0.665 51.295 52.037 -0.127 0.000 0.810 11 A CB 0.672 19.707 19.000 0.058 0.000 1.066 11 A HN 0.863 nan 8.150 nan 0.000 0.492 12 K N 0.741 121.010 120.400 -0.219 0.000 2.160 12 K HA -0.176 4.146 4.320 0.002 0.000 0.206 12 K C 1.576 178.059 176.600 -0.195 0.000 1.047 12 K CA 1.969 58.141 56.287 -0.191 0.000 0.930 12 K CB -0.237 32.205 32.500 -0.097 0.000 0.720 12 K HN 0.785 nan 8.250 nan 0.000 0.450 13 Q N -0.734 118.991 119.800 -0.124 0.000 2.515 13 Q HA 0.129 4.471 4.340 0.002 0.000 0.212 13 Q C 0.219 176.085 176.000 -0.223 0.000 0.970 13 Q CA 0.732 56.500 55.803 -0.058 0.000 0.941 13 Q CB 0.310 29.116 28.738 0.115 0.000 0.998 13 Q HN 0.399 nan 8.270 nan 0.000 0.518 14 G N 0.100 108.645 108.800 -0.424 0.000 2.452 14 G HA2 -0.238 3.724 3.960 0.002 0.000 0.275 14 G HA3 -0.238 3.724 3.960 0.002 0.000 0.275 14 G C -0.656 173.840 174.900 -0.675 0.000 1.131 14 G CA -0.553 44.212 45.100 -0.560 0.000 1.031 14 G HN 0.238 nan 8.290 nan 0.000 0.511 15 F N -0.693 119.116 119.950 -0.234 0.000 2.588 15 F HA 0.488 5.016 4.527 0.002 0.000 0.314 15 F C 0.566 176.457 175.800 0.151 0.000 1.134 15 F CA -1.169 56.856 58.000 0.041 0.000 0.961 15 F CB 1.519 40.528 39.000 0.015 0.000 1.239 15 F HN 0.075 nan 8.300 nan 0.000 0.448 16 L N 4.996 126.494 121.223 0.459 0.000 2.367 16 L HA 0.355 4.696 4.340 0.002 0.000 0.275 16 L C -0.469 176.524 176.870 0.207 0.000 1.129 16 L CA -0.375 54.668 54.840 0.339 0.000 0.839 16 L CB 0.463 42.663 42.059 0.234 0.000 1.133 16 L HN 0.385 nan 8.230 nan 0.000 0.453 17 I N 4.329 124.951 120.570 0.087 0.000 2.389 17 I HA 0.386 4.558 4.170 0.002 0.000 0.288 17 I C -0.155 175.904 176.117 -0.097 0.000 0.999 17 I CA -0.450 60.842 61.300 -0.012 0.000 1.129 17 I CB 1.715 39.658 38.000 -0.095 0.000 1.288 17 I HN 0.201 nan 8.210 nan 0.000 0.444 18 V N 6.389 126.263 119.914 -0.066 0.000 2.555 18 V HA 0.482 4.603 4.120 0.002 0.000 0.302 18 V C 0.158 176.157 176.094 -0.159 0.000 1.038 18 V CA -0.918 61.318 62.300 -0.108 0.000 0.887 18 V CB 2.490 34.239 31.823 -0.123 0.000 0.991 18 V HN 0.670 nan 8.190 nan 0.000 0.434 19 R N 1.988 122.374 120.500 -0.191 0.000 2.404 19 R HA 0.694 5.035 4.340 0.002 0.000 0.291 19 R C -0.171 175.968 176.300 -0.267 0.000 1.025 19 R CA 0.275 56.173 56.100 -0.336 0.000 0.991 19 R CB 1.459 31.534 30.300 -0.376 0.000 1.053 19 R HN 0.948 nan 8.270 nan 0.000 0.479 20 T N 0.835 115.209 114.554 -0.301 0.000 2.681 20 T HA 0.296 4.647 4.350 0.002 0.000 0.296 20 T C -0.779 173.832 174.700 -0.149 0.000 1.157 20 T CA -0.743 61.230 62.100 -0.211 0.000 1.025 20 T CB 0.780 69.467 68.868 -0.302 0.000 1.441 20 T HN 0.760 nan 8.240 nan 0.000 0.504 21 N N 0.094 118.792 118.700 -0.004 0.000 2.282 21 N HA 0.273 5.015 4.740 0.002 0.000 0.240 21 N C -0.470 175.160 175.510 0.200 0.000 1.182 21 N CA -0.605 52.478 53.050 0.055 0.000 0.874 21 N CB -0.060 38.464 38.487 0.063 0.000 1.126 21 N HN 0.716 nan 8.380 nan 0.000 0.516 22 W N -0.518 120.732 121.300 -0.083 0.000 2.961 22 W HA 0.703 5.365 4.660 0.003 0.000 0.368 22 W C -2.050 174.431 176.519 -0.064 0.000 1.213 22 W CA -1.112 56.195 57.345 -0.063 0.000 1.173 22 W CB 0.600 30.032 29.460 -0.048 0.000 1.487 22 W HN -0.215 nan 8.180 nan 0.000 0.585 23 V N 2.890 122.738 119.914 -0.109 0.000 2.293 23 V HA 0.358 4.479 4.120 0.002 0.000 0.275 23 V C -2.058 173.891 176.094 -0.241 0.000 1.021 23 V CA -1.739 60.414 62.300 -0.245 0.000 0.815 23 V CB 0.194 31.998 31.823 -0.031 0.000 1.025 23 V HN 0.323 nan 8.190 nan 0.000 0.448 24 P HA 0.219 nan 4.420 nan 0.000 0.269 24 P C 0.023 177.296 177.300 -0.045 0.000 1.215 24 P CA 0.193 63.173 63.100 -0.200 0.000 0.780 24 P CB 0.507 32.006 31.700 -0.335 0.000 0.898 25 S N 1.206 116.932 115.700 0.043 0.000 2.632 25 S HA 0.288 4.760 4.470 0.002 0.000 0.271 25 S C 0.040 174.653 174.600 0.021 0.000 1.260 25 S CA -0.694 57.527 58.200 0.037 0.000 1.010 25 S CB 0.289 63.525 63.200 0.058 0.000 0.965 25 S HN 0.404 nan 8.310 nan 0.000 0.534 26 L N 2.248 123.483 121.223 0.021 0.000 2.499 26 L HA 0.183 4.524 4.340 0.002 0.000 0.273 26 L C 0.432 177.324 176.870 0.037 0.000 1.195 26 L CA 0.993 55.848 54.840 0.026 0.000 0.882 26 L CB -1.080 40.994 42.059 0.026 0.000 1.133 26 L HN 0.876 nan 8.230 nan 0.000 0.483 27 N N 0.971 119.699 118.700 0.047 0.000 2.967 27 N HA -0.191 4.550 4.740 0.002 0.000 0.241 27 N C -0.929 174.612 175.510 0.052 0.000 0.983 27 N CA 0.827 53.912 53.050 0.058 0.000 0.918 27 N CB -1.018 37.502 38.487 0.055 0.000 1.109 27 N HN 0.715 nan 8.380 nan 0.000 0.567 28 D N 1.292 121.719 120.400 0.044 0.000 2.423 28 D HA 0.026 4.668 4.640 0.002 0.000 0.238 28 D C 0.781 177.097 176.300 0.026 0.000 1.142 28 D CA 0.257 54.280 54.000 0.039 0.000 0.884 28 D CB 0.508 41.343 40.800 0.059 0.000 1.199 28 D HN 0.297 nan 8.370 nan 0.000 0.438 29 R N 0.018 120.504 120.500 -0.022 0.000 2.441 29 R HA 0.505 4.846 4.340 0.002 0.000 0.284 29 R C -1.028 175.233 176.300 -0.065 0.000 1.070 29 R CA -0.688 55.348 56.100 -0.107 0.000 1.047 29 R CB 0.658 30.769 30.300 -0.314 0.000 1.016 29 R HN 0.084 nan 8.270 nan 0.000 0.477 30 V N 3.959 123.852 119.914 -0.035 0.000 2.555 30 V HA 0.465 4.586 4.120 0.002 0.000 0.302 30 V C -0.024 176.086 176.094 0.028 0.000 1.038 30 V CA -0.680 61.635 62.300 0.025 0.000 0.887 30 V CB 1.653 33.505 31.823 0.047 0.000 0.991 30 V HN 0.765 nan 8.190 nan 0.000 0.434 31 V N 0.880 120.833 119.914 0.066 0.000 3.102 31 V HA 0.853 4.975 4.120 0.002 0.000 0.312 31 V C -0.712 175.477 176.094 0.158 0.000 1.135 31 V CA -0.872 61.477 62.300 0.081 0.000 1.022 31 V CB 2.136 33.985 31.823 0.043 0.000 1.056 31 V HN 0.842 nan 8.190 nan 0.000 0.436 32 D N 1.435 121.927 120.400 0.154 0.000 2.506 32 D HA 0.334 4.976 4.640 0.002 0.000 0.272 32 D C 0.866 177.293 176.300 0.213 0.000 1.214 32 D CA -0.202 53.940 54.000 0.238 0.000 1.067 32 D CB 0.799 41.779 40.800 0.301 0.000 1.117 32 D HN 0.683 nan 8.370 nan 0.000 0.578 33 K N -0.437 120.100 120.400 0.228 0.000 2.147 33 K HA -0.056 4.266 4.320 0.002 0.000 0.205 33 K C 1.749 178.356 176.600 0.012 0.000 1.049 33 K CA 1.025 57.375 56.287 0.105 0.000 0.936 33 K CB -0.226 32.372 32.500 0.163 0.000 0.722 33 K HN 0.188 nan 8.250 nan 0.000 0.446 34 R N 0.144 120.679 120.500 0.059 0.000 2.323 34 R HA 0.129 4.470 4.340 0.002 0.000 0.198 34 R C -0.073 176.241 176.300 0.024 0.000 0.988 34 R CA 0.399 56.521 56.100 0.035 0.000 1.041 34 R CB -0.150 30.182 30.300 0.053 0.000 0.926 34 R HN 0.163 nan 8.270 nan 0.000 0.476 35 L N -0.317 120.919 121.223 0.021 0.000 4.696 35 L HA -0.216 4.125 4.340 0.002 0.000 0.398 35 L C -0.815 176.078 176.870 0.039 0.000 0.971 35 L CA 1.104 55.944 54.840 -0.001 0.000 1.427 35 L CB -1.310 40.730 42.059 -0.032 0.000 1.965 35 L HN 0.198 nan 8.230 nan 0.000 0.593 36 Q N -0.343 119.510 119.800 0.088 0.000 2.230 36 Q HA 0.398 4.740 4.340 0.002 0.000 0.248 36 Q C 0.061 176.167 176.000 0.176 0.000 0.915 36 Q CA -0.670 55.211 55.803 0.129 0.000 0.900 36 Q CB 1.113 29.939 28.738 0.147 0.000 1.229 36 Q HN 0.307 nan 8.270 nan 0.000 0.439 37 F N 2.085 122.048 119.950 0.022 0.000 2.578 37 F HA -0.052 4.476 4.527 0.002 0.000 0.381 37 F C 0.459 176.242 175.800 -0.029 0.000 1.069 37 F CA -0.267 57.735 58.000 0.003 0.000 1.231 37 F CB 0.527 39.533 39.000 0.011 0.000 1.086 37 F HN 0.329 nan 8.300 nan 0.000 0.564 38 V N 4.568 124.750 119.914 0.447 0.000 3.473 38 V HA 0.429 4.551 4.120 0.002 0.000 0.253 38 V C 0.871 177.013 176.094 0.080 0.000 1.340 38 V CA 0.528 62.856 62.300 0.046 0.000 1.103 38 V CB 0.135 31.797 31.823 -0.267 0.000 0.881 38 V HN 1.059 nan 8.190 nan 0.000 0.451 39 G N 0.749 109.741 108.800 0.320 0.000 2.344 39 G HA2 0.410 4.371 3.960 0.002 0.000 0.282 39 G HA3 0.410 4.371 3.960 0.002 0.000 0.282 39 G C -1.979 173.120 174.900 0.331 0.000 1.281 39 G CA -0.089 45.167 45.100 0.259 0.000 0.877 39 G HN 0.509 nan 8.290 nan 0.000 0.494 40 I N -1.907 118.795 120.570 0.220 0.000 2.647 40 I HA 0.785 4.957 4.170 0.002 0.000 0.295 40 I C -0.360 175.840 176.117 0.138 0.000 1.078 40 I CA -1.379 60.025 61.300 0.174 0.000 1.048 40 I CB 2.242 40.349 38.000 0.179 0.000 1.239 40 I HN 0.402 nan 8.210 nan 0.000 0.421 41 V N 6.141 126.109 119.914 0.090 0.000 2.493 41 V HA 0.111 4.233 4.120 0.002 0.000 0.292 41 V C 0.871 177.008 176.094 0.070 0.000 1.016 41 V CA 0.244 62.578 62.300 0.058 0.000 1.097 41 V CB 0.381 32.207 31.823 0.006 0.000 0.947 41 V HN 0.770 nan 8.190 nan 0.000 0.479 42 K N 2.117 122.559 120.400 0.070 0.000 2.425 42 K HA 0.321 4.642 4.320 0.002 0.000 0.201 42 K C -0.057 176.531 176.600 -0.020 0.000 1.128 42 K CA 0.113 56.436 56.287 0.060 0.000 1.000 42 K CB 0.622 33.223 32.500 0.168 0.000 0.961 42 K HN 0.700 nan 8.250 nan 0.000 0.555 43 D N -0.351 120.027 120.400 -0.036 0.000 2.803 43 D HA 0.295 4.937 4.640 0.002 0.000 0.218 43 D C -1.500 174.861 176.300 0.102 0.000 1.245 43 D CA -0.349 53.653 54.000 0.004 0.000 0.821 43 D CB 2.329 43.071 40.800 -0.097 0.000 1.626 43 D HN -0.328 nan 8.370 nan 0.000 0.487 44 V N 3.573 123.560 119.914 0.123 0.000 2.656 44 V HA 0.840 4.961 4.120 0.002 0.000 0.307 44 V C -0.524 175.681 176.094 0.184 0.000 1.051 44 V CA -0.639 61.690 62.300 0.048 0.000 0.893 44 V CB 1.370 33.152 31.823 -0.067 0.000 0.999 44 V HN 0.535 nan 8.190 nan 0.000 0.426 45 F N 1.037 120.973 119.950 -0.023 0.000 2.858 45 F HA 0.945 5.473 4.527 0.001 0.000 0.319 45 F C 0.046 175.904 175.800 0.096 0.000 1.166 45 F CA -0.237 57.769 58.000 0.010 0.000 0.899 45 F CB 1.012 40.000 39.000 -0.020 0.000 1.332 45 F HN 1.266 nan 8.300 nan 0.000 0.461 46 G N 0.391 109.331 108.800 0.234 0.000 2.627 46 G HA2 0.106 4.067 3.960 0.002 0.000 0.214 46 G HA3 0.106 4.067 3.960 0.002 0.000 0.214 46 G C -3.160 171.771 174.900 0.052 0.000 1.331 46 G CA -0.689 44.521 45.100 0.183 0.000 0.891 46 G HN 0.738 nan 8.290 nan 0.000 0.539 47 P HA 0.291 nan 4.420 nan 0.000 0.263 47 P C 1.490 178.759 177.300 -0.051 0.000 1.195 47 P CA 0.360 63.447 63.100 -0.021 0.000 0.762 47 P CB 0.761 32.435 31.700 -0.044 0.000 0.799 48 V N 2.540 122.438 119.914 -0.027 0.000 2.332 48 V HA -0.293 3.829 4.120 0.002 0.000 0.248 48 V C 1.830 177.903 176.094 -0.035 0.000 1.055 48 V CA 1.539 63.822 62.300 -0.028 0.000 1.038 48 V CB -1.266 30.553 31.823 -0.006 0.000 0.651 48 V HN 0.417 nan 8.190 nan 0.000 0.450 49 K N -0.451 119.930 120.400 -0.031 0.000 2.283 49 K HA 0.121 4.442 4.320 0.002 0.000 0.202 49 K C 1.223 177.790 176.600 -0.055 0.000 1.048 49 K CA 1.465 57.735 56.287 -0.028 0.000 0.948 49 K CB 0.007 32.494 32.500 -0.021 0.000 0.742 49 K HN 0.518 nan 8.250 nan 0.000 0.458 50 M N 0.800 120.339 119.600 -0.102 0.000 3.093 50 M HA 0.222 4.703 4.480 0.002 0.000 0.336 50 M C -2.777 173.354 176.300 -0.282 0.000 1.637 50 M CA -2.150 53.048 55.300 -0.170 0.000 0.543 50 M CB 1.552 34.053 32.600 -0.166 0.000 1.571 50 M HN -0.284 nan 8.290 nan 0.000 0.431 51 P HA 0.137 nan 4.420 nan 0.000 0.272 51 P C -1.329 175.651 177.300 -0.533 0.000 1.223 51 P CA 0.244 63.132 63.100 -0.354 0.000 0.784 51 P CB 0.327 31.849 31.700 -0.297 0.000 0.923 52 Y N -0.016 119.914 120.300 -0.616 0.000 2.304 52 Y HA 0.370 4.921 4.550 0.001 0.000 0.327 52 Y C 0.658 176.075 175.900 -0.805 0.000 1.209 52 Y CA -0.074 57.550 58.100 -0.793 0.000 1.299 52 Y CB 0.838 38.514 38.460 -1.306 0.000 1.249 52 Y HN 0.024 nan 8.280 nan 0.000 0.519 53 V N 2.143 121.866 119.914 -0.317 0.000 2.656 53 V HA 0.733 4.855 4.120 0.002 0.000 0.307 53 V C -0.596 175.491 176.094 -0.012 0.000 1.051 53 V CA -1.140 61.045 62.300 -0.192 0.000 0.893 53 V CB 1.683 33.368 31.823 -0.230 0.000 0.999 53 V HN 0.835 nan 8.190 nan 0.000 0.426 54 A N 5.886 128.742 122.820 0.060 0.000 2.273 54 A HA 0.870 5.192 4.320 0.002 0.000 0.315 54 A C -0.702 176.936 177.584 0.089 0.000 1.256 54 A CA -0.391 51.667 52.037 0.036 0.000 0.851 54 A CB 0.307 19.164 19.000 -0.240 0.000 1.172 54 A HN 0.766 nan 8.150 nan 0.000 0.508 55 I N 1.879 122.595 120.570 0.243 0.000 2.378 55 I HA 0.307 4.479 4.170 0.002 0.000 0.291 55 I C 0.019 176.394 176.117 0.430 0.000 0.992 55 I CA -0.929 60.530 61.300 0.265 0.000 1.154 55 I CB 1.990 40.077 38.000 0.145 0.000 1.315 55 I HN 0.512 nan 8.210 nan 0.000 0.448 56 K N 8.648 129.264 120.400 0.359 0.000 2.310 56 K HA 0.332 4.653 4.320 0.002 0.000 0.290 56 K C -2.514 174.146 176.600 0.100 0.000 1.077 56 K CA -1.815 54.584 56.287 0.187 0.000 0.922 56 K CB 0.553 33.152 32.500 0.164 0.000 1.057 56 K HN 0.118 nan 8.250 nan 0.000 0.479 57 P HA 0.169 nan 4.420 nan 0.000 0.281 57 P C -0.800 176.479 177.300 -0.036 0.000 1.286 57 P CA -0.435 62.676 63.100 0.019 0.000 0.772 57 P CB 1.024 32.742 31.700 0.030 0.000 0.862 58 K N 2.187 122.535 120.400 -0.087 0.000 2.708 58 K HA 0.261 4.583 4.320 0.002 0.000 0.219 58 K C -0.207 176.277 176.600 -0.192 0.000 1.068 58 K CA -0.339 55.836 56.287 -0.186 0.000 1.212 58 K CB -0.532 31.741 32.500 -0.379 0.000 0.978 58 K HN 0.248 nan 8.250 nan 0.000 0.475 59 V N -0.392 119.462 119.914 -0.099 0.000 2.876 59 V HA 0.250 4.371 4.120 0.002 0.000 0.312 59 V C 1.243 177.320 176.094 -0.028 0.000 1.085 59 V CA -0.187 62.084 62.300 -0.049 0.000 0.945 59 V CB 1.961 33.802 31.823 0.029 0.000 1.017 59 V HN 0.427 nan 8.190 nan 0.000 0.428 60 S N 4.585 120.274 115.700 -0.018 0.000 2.392 60 S HA -0.134 4.338 4.470 0.002 0.000 0.225 60 S C 0.845 175.425 174.600 -0.034 0.000 1.041 60 S CA 1.670 59.856 58.200 -0.025 0.000 1.100 60 S CB -0.450 62.739 63.200 -0.018 0.000 1.029 60 S HN 0.789 nan 8.310 nan 0.000 0.424 61 N N 1.846 120.527 118.700 -0.031 0.000 2.483 61 N HA 0.458 5.200 4.740 0.002 0.000 0.267 61 N C -2.589 172.878 175.510 -0.071 0.000 0.998 61 N CA -2.071 50.936 53.050 -0.072 0.000 0.918 61 N CB 2.017 40.463 38.487 -0.068 0.000 1.215 61 N HN 0.081 nan 8.380 nan 0.000 0.500 62 P HA 0.098 nan 4.420 nan 0.000 0.228 62 P C 0.414 177.588 177.300 -0.211 0.000 1.166 62 P CA 0.591 63.600 63.100 -0.153 0.000 0.812 62 P CB 0.447 31.872 31.700 -0.459 0.000 0.857 63 E N 0.583 120.559 120.200 -0.373 0.000 2.455 63 E HA -0.136 4.215 4.350 0.002 0.000 0.202 63 E C 1.577 178.134 176.600 -0.073 0.000 1.045 63 E CA 0.760 57.041 56.400 -0.198 0.000 0.872 63 E CB -0.670 28.956 29.700 -0.122 0.000 0.792 63 E HN 0.461 nan 8.360 nan 0.000 0.542 64 I N -3.410 117.096 120.570 -0.106 0.000 3.883 64 I HA 0.038 4.209 4.170 0.002 0.000 0.326 64 I C 0.829 176.802 176.117 -0.240 0.000 1.283 64 I CA 0.043 61.242 61.300 -0.169 0.000 1.161 64 I CB 0.087 37.939 38.000 -0.247 0.000 1.012 64 I HN -0.170 nan 8.210 nan 0.000 0.421 65 Y N 1.773 122.059 120.300 -0.024 0.000 2.458 65 Y HA 0.257 4.808 4.550 0.002 0.000 0.256 65 Y C 1.375 177.292 175.900 0.028 0.000 1.159 65 Y CA -0.479 57.625 58.100 0.008 0.000 1.261 65 Y CB 0.169 38.636 38.460 0.012 0.000 1.119 65 Y HN 0.121 nan 8.280 nan 0.000 0.524 66 V N -1.192 118.809 119.914 0.145 0.000 2.763 66 V HA 0.446 4.567 4.120 0.002 0.000 0.306 66 V C 1.264 177.411 176.094 0.088 0.000 1.059 66 V CA 0.474 62.848 62.300 0.123 0.000 1.138 66 V CB 0.480 32.377 31.823 0.123 0.000 0.940 66 V HN 0.572 nan 8.190 nan 0.000 0.489 67 G N 2.673 111.520 108.800 0.079 0.000 2.253 67 G HA2 -0.262 3.699 3.960 0.002 0.000 0.251 67 G HA3 -0.262 3.699 3.960 0.002 0.000 0.251 67 G C 0.120 175.059 174.900 0.065 0.000 0.998 67 G CA 0.450 45.586 45.100 0.059 0.000 0.621 67 G HN 1.095 nan 8.290 nan 0.000 0.524 68 E N 0.301 120.560 120.200 0.100 0.000 2.301 68 E HA 0.542 4.893 4.350 0.002 0.000 0.275 68 E C 0.423 177.082 176.600 0.098 0.000 1.030 68 E CA -0.362 56.115 56.400 0.129 0.000 0.852 68 E CB 1.390 31.231 29.700 0.236 0.000 1.060 68 E HN 0.238 nan 8.360 nan 0.000 0.401 69 V N 5.339 125.301 119.914 0.081 0.000 2.455 69 V HA 0.137 4.259 4.120 0.002 0.000 0.273 69 V C -0.204 175.887 176.094 -0.005 0.000 1.045 69 V CA -0.430 61.864 62.300 -0.011 0.000 0.976 69 V CB 0.451 32.253 31.823 -0.035 0.000 0.993 69 V HN 0.515 nan 8.190 nan 0.000 0.475 70 L N 5.692 126.854 121.223 -0.102 0.000 2.334 70 L HA 0.637 4.978 4.340 0.002 0.000 0.270 70 L C -0.582 176.167 176.870 -0.201 0.000 1.018 70 L CA -0.726 54.096 54.840 -0.031 0.000 0.811 70 L CB 1.405 43.452 42.059 -0.019 0.000 1.271 70 L HN 0.493 nan 8.230 nan 0.000 0.443 71 Y N -0.231 120.103 120.300 0.056 0.000 2.512 71 Y HA 0.599 5.151 4.550 0.003 0.000 0.348 71 Y C -0.106 175.848 175.900 0.090 0.000 0.990 71 Y CA -0.879 57.275 58.100 0.091 0.000 1.033 71 Y CB 2.056 40.552 38.460 0.060 0.000 1.259 71 Y HN 0.169 nan 8.280 nan 0.000 0.461 72 V N 1.955 122.056 119.914 0.311 0.000 2.644 72 V HA 0.247 4.368 4.120 0.002 0.000 0.295 72 V C -0.745 175.447 176.094 0.163 0.000 1.053 72 V CA -0.386 62.049 62.300 0.225 0.000 0.987 72 V CB 1.597 33.604 31.823 0.307 0.000 1.006 72 V HN 0.702 nan 8.190 nan 0.000 0.472 73 D N 2.092 122.536 120.400 0.073 0.000 2.438 73 D HA 0.322 4.963 4.640 0.002 0.000 0.257 73 D C 0.735 177.035 176.300 0.000 0.000 1.148 73 D CA -0.453 53.557 54.000 0.017 0.000 0.902 73 D CB 1.369 42.144 40.800 -0.040 0.000 1.062 73 D HN 0.556 nan 8.370 nan 0.000 0.518 74 E N 2.407 122.615 120.200 0.015 0.000 2.013 74 E HA -0.067 4.284 4.350 0.002 0.000 0.202 74 E C 0.535 177.128 176.600 -0.013 0.000 1.018 74 E CA 1.440 57.843 56.400 0.006 0.000 0.834 74 E CB 0.175 29.875 29.700 0.001 0.000 0.770 74 E HN 0.421 nan 8.360 nan 0.000 0.459 75 R N 0.000 120.488 120.500 -0.020 0.000 2.786 75 R HA 0.000 4.341 4.340 0.002 0.000 0.208 75 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 75 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535