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 3hoy_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 I N 0.360 120.941 120.570 0.019 0.000 6.005 2 I HA -0.227 3.943 4.170 0.000 0.000 0.126 2 I C -0.092 175.798 176.117 -0.378 0.000 1.326 2 I CA 0.738 61.979 61.300 -0.099 0.000 2.551 2 I CB -0.790 37.173 38.000 -0.062 0.000 2.439 2 I HN 0.197 nan 8.210 nan 0.000 0.301 3 V N 7.367 127.077 119.914 -0.339 0.000 2.521 3 V HA 0.119 4.239 4.120 0.000 0.000 0.286 3 V C -1.705 174.181 176.094 -0.348 0.000 1.034 3 V CA -1.107 60.913 62.300 -0.467 0.000 1.045 3 V CB 0.556 32.241 31.823 -0.230 0.000 0.974 3 V HN 0.588 nan 8.190 nan 0.000 0.480 4 P HA 0.048 nan 4.420 nan 0.000 0.257 4 P C -0.207 176.973 177.300 -0.200 0.000 1.189 4 P CA 0.158 63.071 63.100 -0.311 0.000 0.780 4 P CB 0.189 31.598 31.700 -0.484 0.000 0.772 5 V N 6.345 126.186 119.914 -0.122 0.000 2.599 5 V HA 0.009 4.129 4.120 0.000 0.000 0.300 5 V C 0.845 176.886 176.094 -0.088 0.000 1.034 5 V CA -0.097 62.159 62.300 -0.073 0.000 1.115 5 V CB -0.677 31.123 31.823 -0.038 0.000 0.934 5 V HN 0.712 nan 8.190 nan 0.000 0.485 6 R N 1.565 122.018 120.500 -0.078 0.000 1.171 6 R HA -0.180 4.160 4.340 0.000 0.000 0.411 6 R C -0.136 176.073 176.300 -0.152 0.000 1.357 6 R CA 0.289 56.341 56.100 -0.080 0.000 1.374 6 R CB -1.270 29.009 30.300 -0.034 0.000 3.782 6 R HN 0.893 nan 8.270 nan 0.000 0.482 7 C N 4.622 123.837 119.300 -0.142 0.000 2.576 7 C HA 0.287 4.747 4.460 0.000 0.000 0.401 7 C C 2.008 176.952 174.990 -0.077 0.000 1.314 7 C CA -0.541 58.355 59.018 -0.204 0.000 1.855 7 C CB -0.886 26.776 27.740 -0.131 0.000 2.537 7 C HN 0.624 nan 8.230 nan 0.000 0.578 8 F N 3.437 123.366 119.950 -0.035 0.000 2.025 8 F HA -0.234 4.293 4.527 0.000 0.000 0.297 8 F C 2.733 178.515 175.800 -0.031 0.000 1.171 8 F CA 1.970 59.951 58.000 -0.032 0.000 1.204 8 F CB -0.950 38.033 39.000 -0.029 0.000 0.948 8 F HN 0.699 nan 8.300 nan 0.000 0.512 9 S N -0.123 115.693 115.700 0.193 0.000 2.380 9 S HA -0.329 4.141 4.470 0.000 0.000 0.229 9 S C 2.024 176.638 174.600 0.023 0.000 1.050 9 S CA 1.887 60.133 58.200 0.077 0.000 1.100 9 S CB -0.981 62.241 63.200 0.037 0.000 0.984 9 S HN 0.698 nan 8.310 nan 0.000 0.434 10 C N -1.030 118.267 119.300 -0.004 0.000 2.487 10 C HA 0.716 5.176 4.460 0.000 0.000 0.311 10 C C 2.091 177.074 174.990 -0.012 0.000 1.367 10 C CA 0.571 59.576 59.018 -0.021 0.000 1.865 10 C CB -0.106 27.605 27.740 -0.049 0.000 2.277 10 C HN 0.694 nan 8.230 nan 0.000 0.521 11 G N 0.924 109.717 108.800 -0.012 0.000 2.705 11 G HA2 -0.112 3.849 3.960 0.000 0.000 0.193 11 G HA3 -0.112 3.849 3.960 0.000 0.000 0.193 11 G C 0.118 175.006 174.900 -0.019 0.000 1.015 11 G CA 0.126 45.221 45.100 -0.009 0.000 0.743 11 G HN 0.807 nan 8.290 nan 0.000 0.476 12 K N 2.095 122.479 120.400 -0.026 0.000 2.511 12 K HA 0.368 4.688 4.320 0.000 0.000 0.280 12 K C 0.904 177.485 176.600 -0.031 0.000 1.008 12 K CA -0.061 56.211 56.287 -0.025 0.000 1.050 12 K CB 0.511 32.995 32.500 -0.026 0.000 0.889 12 K HN 0.151 nan 8.250 nan 0.000 0.484 13 V N 4.390 124.292 119.914 -0.021 0.000 2.999 13 V HA -0.024 4.096 4.120 0.000 0.000 0.307 13 V C 0.858 176.937 176.094 -0.024 0.000 1.084 13 V CA 0.013 62.300 62.300 -0.022 0.000 1.155 13 V CB 1.305 33.123 31.823 -0.008 0.000 0.975 13 V HN 0.797 nan 8.190 nan 0.000 0.490 14 V N 1.438 121.334 119.914 -0.030 0.000 3.623 14 V HA 0.173 4.293 4.120 0.000 0.000 0.283 14 V C 1.747 177.846 176.094 0.008 0.000 1.643 14 V CA 0.573 62.863 62.300 -0.017 0.000 1.121 14 V CB 0.243 32.029 31.823 -0.060 0.000 0.933 14 V HN 0.988 nan 8.190 nan 0.000 0.420 15 G N 1.758 110.556 108.800 -0.003 0.000 2.442 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 15 G C 0.983 175.924 174.900 0.067 0.000 1.141 15 G CA 1.779 46.886 45.100 0.012 0.000 0.763 15 G HN 0.697 nan 8.290 nan 0.000 0.554 16 D N 0.839 121.281 120.400 0.070 0.000 2.144 16 D HA 0.007 4.647 4.640 0.000 0.000 0.207 16 D C 1.989 178.370 176.300 0.136 0.000 0.970 16 D CA 0.621 54.677 54.000 0.093 0.000 0.853 16 D CB -0.591 40.246 40.800 0.062 0.000 1.007 16 D HN 0.123 nan 8.370 nan 0.000 0.469 17 K N 0.269 120.740 120.400 0.119 0.000 2.455 17 K HA -0.167 4.153 4.320 0.000 0.000 0.200 17 K C 1.469 178.200 176.600 0.218 0.000 1.045 17 K CA 0.857 57.227 56.287 0.137 0.000 0.932 17 K CB -0.493 32.072 32.500 0.109 0.000 0.754 17 K HN 0.439 nan 8.250 nan 0.000 0.486 18 W N 1.635 122.973 121.300 0.062 0.000 2.329 18 W HA -0.287 4.373 4.660 0.000 0.000 0.324 18 W C 1.353 177.949 176.519 0.129 0.000 1.222 18 W CA 1.777 59.180 57.345 0.097 0.000 1.270 18 W CB -0.123 29.389 29.460 0.087 0.000 1.167 18 W HN 0.194 nan 8.180 nan 0.000 0.467 19 E N 0.337 120.603 120.200 0.109 0.000 2.058 19 E HA -0.214 4.136 4.350 0.000 0.000 0.194 19 E C 2.264 178.806 176.600 -0.098 0.000 0.997 19 E CA 2.000 58.368 56.400 -0.053 0.000 0.801 19 E CB -0.601 29.134 29.700 0.059 0.000 0.746 19 E HN 0.119 nan 8.360 nan 0.000 0.450 20 S N 0.671 116.363 115.700 -0.014 0.000 2.377 20 S HA -0.269 4.201 4.470 0.000 0.000 0.224 20 S C 1.797 176.355 174.600 -0.071 0.000 1.042 20 S CA 1.718 59.904 58.200 -0.023 0.000 1.086 20 S CB -0.693 62.522 63.200 0.026 0.000 0.995 20 S HN 0.379 nan 8.310 nan 0.000 0.428 21 Y N 1.657 121.856 120.300 -0.168 0.000 2.102 21 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 21 Y C 2.086 177.784 175.900 -0.337 0.000 1.178 21 Y CA 1.527 59.494 58.100 -0.221 0.000 1.146 21 Y CB -0.528 37.804 38.460 -0.213 0.000 0.968 21 Y HN 0.167 nan 8.280 nan 0.000 0.504 22 L N 0.724 121.665 121.223 -0.469 0.000 2.362 22 L HA -0.142 4.198 4.340 0.000 0.000 0.219 22 L C 1.624 178.268 176.870 -0.378 0.000 1.134 22 L CA 1.592 56.098 54.840 -0.556 0.000 0.807 22 L CB -1.002 40.657 42.059 -0.666 0.000 0.927 22 L HN 0.309 nan 8.230 nan 0.000 0.447 23 N N -1.209 117.316 118.700 -0.292 0.000 2.333 23 N HA 0.015 4.755 4.740 0.000 0.000 0.183 23 N C 1.504 176.893 175.510 -0.202 0.000 1.030 23 N CA 0.556 53.486 53.050 -0.199 0.000 0.867 23 N CB -0.057 38.351 38.487 -0.131 0.000 1.027 23 N HN 0.217 nan 8.380 nan 0.000 0.435 24 L N 0.815 121.910 121.223 -0.213 0.000 2.661 24 L HA -0.110 4.230 4.340 0.000 0.000 0.236 24 L C 1.385 178.109 176.870 -0.242 0.000 1.176 24 L CA 0.504 55.229 54.840 -0.190 0.000 0.836 24 L CB -0.606 41.350 42.059 -0.171 0.000 0.960 24 L HN 0.283 nan 8.230 nan 0.000 0.455 25 L N -1.185 119.851 121.223 -0.311 0.000 2.296 25 L HA -0.010 4.330 4.340 0.000 0.000 0.193 25 L C 2.561 179.314 176.870 -0.196 0.000 1.123 25 L CA 0.611 55.268 54.840 -0.305 0.000 0.805 25 L CB -0.384 41.416 42.059 -0.433 0.000 1.004 25 L HN 0.196 nan 8.230 nan 0.000 0.478 26 Q N 0.022 119.715 119.800 -0.178 0.000 2.187 26 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 26 Q C 1.574 177.516 176.000 -0.098 0.000 0.957 26 Q CA 1.173 56.903 55.803 -0.122 0.000 0.857 26 Q CB 0.489 29.163 28.738 -0.108 0.000 0.929 26 Q HN 0.510 nan 8.270 nan 0.000 0.453 27 E N 0.371 120.509 120.200 -0.103 0.000 2.081 27 E HA -0.082 4.268 4.350 0.000 0.000 0.213 27 E C 1.204 177.758 176.600 -0.076 0.000 0.921 27 E CA 0.462 56.815 56.400 -0.079 0.000 0.936 27 E CB -0.093 29.563 29.700 -0.073 0.000 0.981 27 E HN 0.201 nan 8.360 nan 0.000 0.502 28 D N 1.339 121.691 120.400 -0.080 0.000 2.424 28 D HA -0.131 4.509 4.640 0.000 0.000 0.221 28 D C -0.514 175.741 176.300 -0.074 0.000 0.978 28 D CA 0.718 54.675 54.000 -0.071 0.000 0.971 28 D CB -0.439 40.317 40.800 -0.074 0.000 0.869 28 D HN 0.240 nan 8.370 nan 0.000 0.506 29 E N -0.791 119.357 120.200 -0.086 0.000 2.149 29 E HA -0.236 4.114 4.350 0.000 0.000 0.191 29 E C -0.598 175.955 176.600 -0.079 0.000 1.384 29 E CA -0.183 56.168 56.400 -0.082 0.000 0.698 29 E CB -0.834 28.829 29.700 -0.061 0.000 1.086 29 E HN 0.298 nan 8.360 nan 0.000 0.338 30 L N 0.823 121.987 121.223 -0.099 0.000 2.376 30 L HA 0.368 4.708 4.340 0.000 0.000 0.267 30 L C 0.606 177.421 176.870 -0.091 0.000 1.035 30 L CA -0.493 54.297 54.840 -0.083 0.000 0.800 30 L CB 0.536 42.545 42.059 -0.084 0.000 1.290 30 L HN 0.073 nan 8.230 nan 0.000 0.462 31 D N -1.461 118.902 120.400 -0.063 0.000 2.175 31 D HA 0.206 4.846 4.640 0.000 0.000 0.248 31 D C 0.449 176.725 176.300 -0.040 0.000 1.047 31 D CA -0.544 53.426 54.000 -0.049 0.000 0.883 31 D CB 1.135 41.922 40.800 -0.023 0.000 1.180 31 D HN 0.494 nan 8.370 nan 0.000 0.438 32 E N 1.834 122.020 120.200 -0.024 0.000 2.082 32 E HA -0.211 4.139 4.350 0.000 0.000 0.215 32 E C 2.192 178.856 176.600 0.106 0.000 1.048 32 E CA 2.255 58.692 56.400 0.062 0.000 0.869 32 E CB -0.875 28.916 29.700 0.151 0.000 0.773 32 E HN 0.745 nan 8.360 nan 0.000 0.466 33 G N 0.051 108.897 108.800 0.077 0.000 2.656 33 G HA2 -0.418 3.542 3.960 0.000 0.000 0.223 33 G HA3 -0.418 3.542 3.960 0.000 0.000 0.223 33 G C 1.768 176.704 174.900 0.061 0.000 1.130 33 G CA 2.513 47.653 45.100 0.067 0.000 0.758 33 G HN 0.500 nan 8.290 nan 0.000 0.608 34 T N -1.026 113.550 114.554 0.037 0.000 2.781 34 T HA 0.325 4.675 4.350 0.000 0.000 0.252 34 T C 2.653 177.373 174.700 0.034 0.000 1.039 34 T CA 1.817 63.932 62.100 0.025 0.000 1.147 34 T CB -0.757 68.112 68.868 0.002 0.000 0.865 34 T HN 0.612 nan 8.240 nan 0.000 0.423 35 A N 2.624 125.450 122.820 0.011 0.000 1.906 35 A HA -0.147 4.173 4.320 0.000 0.000 0.222 35 A C 2.449 180.097 177.584 0.108 0.000 1.282 35 A CA 2.375 54.412 52.037 -0.000 0.000 0.675 35 A CB -1.465 17.446 19.000 -0.148 0.000 0.838 35 A HN 0.603 nan 8.150 nan 0.000 0.469 36 L N -0.905 120.438 121.223 0.200 0.000 1.951 36 L HA -0.275 4.065 4.340 0.000 0.000 0.222 36 L C 2.862 179.792 176.870 0.099 0.000 1.078 36 L CA 1.955 56.904 54.840 0.180 0.000 0.778 36 L CB -1.027 41.117 42.059 0.142 0.000 0.893 36 L HN 0.405 nan 8.230 nan 0.000 0.436 37 S N -0.730 115.015 115.700 0.075 0.000 2.389 37 S HA -0.317 4.153 4.470 0.000 0.000 0.231 37 S C 2.037 176.661 174.600 0.040 0.000 1.052 37 S CA 2.008 60.238 58.200 0.050 0.000 1.053 37 S CB -0.429 62.795 63.200 0.041 0.000 0.886 37 S HN 0.306 nan 8.310 nan 0.000 0.456 38 R N 0.953 121.476 120.500 0.038 0.000 2.081 38 R HA 0.035 4.375 4.340 0.000 0.000 0.235 38 R C 1.697 178.017 176.300 0.032 0.000 1.131 38 R CA 1.152 57.267 56.100 0.025 0.000 0.960 38 R CB -0.369 29.938 30.300 0.012 0.000 0.856 38 R HN 0.369 nan 8.270 nan 0.000 0.436 39 L N 0.074 121.328 121.223 0.051 0.000 2.700 39 L HA 0.109 4.449 4.340 0.000 0.000 0.240 39 L C 1.208 178.102 176.870 0.041 0.000 1.162 39 L CA 0.666 55.539 54.840 0.054 0.000 0.874 39 L CB -0.210 41.902 42.059 0.088 0.000 1.001 39 L HN 0.690 nan 8.230 nan 0.000 0.447 40 G N 0.095 108.915 108.800 0.034 0.000 2.179 40 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 40 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 40 G C 0.358 175.272 174.900 0.023 0.000 0.977 40 G CA -0.165 44.950 45.100 0.025 0.000 0.641 40 G HN 0.299 nan 8.290 nan 0.000 0.533 41 L N 1.219 122.460 121.223 0.030 0.000 2.415 41 L HA 0.251 4.591 4.340 0.000 0.000 0.269 41 L C 1.696 178.585 176.870 0.031 0.000 1.244 41 L CA -0.037 54.817 54.840 0.024 0.000 1.113 41 L CB 0.317 42.392 42.059 0.027 0.000 1.352 41 L HN 0.254 nan 8.230 nan 0.000 0.433 42 K N 3.779 124.193 120.400 0.023 0.000 2.011 42 K HA -0.007 4.313 4.320 0.000 0.000 0.216 42 K C 0.570 177.197 176.600 0.046 0.000 1.026 42 K CA 0.064 56.370 56.287 0.032 0.000 0.987 42 K CB 0.115 32.627 32.500 0.021 0.000 0.907 42 K HN 0.562 nan 8.250 nan 0.000 0.448 43 R N 1.304 121.814 120.500 0.017 0.000 2.500 43 R HA -0.135 4.206 4.340 0.000 0.000 0.281 43 R C 1.132 177.427 176.300 -0.008 0.000 0.953 43 R CA 0.667 56.758 56.100 -0.015 0.000 1.108 43 R CB -0.551 29.666 30.300 -0.140 0.000 0.901 43 R HN 0.579 nan 8.270 nan 0.000 0.410 44 Y N 1.302 121.609 120.300 0.011 0.000 2.348 44 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 44 Y C 2.144 178.050 175.900 0.010 0.000 1.173 44 Y CA 0.784 58.891 58.100 0.012 0.000 1.263 44 Y CB -1.071 37.398 38.460 0.015 0.000 0.974 44 Y HN 0.765 nan 8.280 nan 0.000 0.547 45 C N -0.193 119.004 119.300 -0.171 0.000 2.442 45 C HA -0.194 4.266 4.460 0.000 0.000 0.279 45 C C 2.602 177.569 174.990 -0.038 0.000 1.237 45 C CA 0.577 59.542 59.018 -0.088 0.000 1.722 45 C CB -1.584 26.061 27.740 -0.159 0.000 2.056 45 C HN 0.729 nan 8.230 nan 0.000 0.469 46 C N 0.681 119.946 119.300 -0.058 0.000 2.432 46 C HA 0.008 4.468 4.460 0.000 0.000 0.280 46 C C 3.015 177.987 174.990 -0.029 0.000 1.353 46 C CA 1.179 60.165 59.018 -0.054 0.000 1.766 46 C CB -1.766 25.946 27.740 -0.047 0.000 1.924 46 C HN 0.751 nan 8.230 nan 0.000 0.509 47 R N 1.956 122.463 120.500 0.012 0.000 2.062 47 R HA -0.167 4.173 4.340 0.000 0.000 0.231 47 R C 2.426 178.745 176.300 0.032 0.000 1.136 47 R CA 1.974 58.097 56.100 0.038 0.000 0.948 47 R CB -0.213 30.144 30.300 0.095 0.000 0.845 47 R HN 0.585 nan 8.270 nan 0.000 0.430 48 R N -0.143 120.395 120.500 0.064 0.000 2.189 48 R HA -0.065 4.275 4.340 0.000 0.000 0.223 48 R C 1.930 178.238 176.300 0.013 0.000 1.092 48 R CA 1.423 57.557 56.100 0.058 0.000 0.989 48 R CB -0.735 29.624 30.300 0.098 0.000 0.876 48 R HN 0.201 nan 8.270 nan 0.000 0.457 49 M N 0.645 120.226 119.600 -0.031 0.000 2.082 49 M HA -0.059 4.421 4.480 0.000 0.000 0.258 49 M C 1.739 177.990 176.300 -0.082 0.000 1.071 49 M CA 1.642 56.877 55.300 -0.109 0.000 1.103 49 M CB -0.206 32.288 32.600 -0.176 0.000 1.307 49 M HN 0.213 nan 8.290 nan 0.000 0.409 50 I N -0.671 119.853 120.570 -0.077 0.000 2.333 50 I HA -0.149 4.021 4.170 0.000 0.000 0.246 50 I C 2.225 178.269 176.117 -0.120 0.000 1.106 50 I CA 0.835 62.085 61.300 -0.083 0.000 1.411 50 I CB -1.429 36.444 38.000 -0.212 0.000 1.082 50 I HN 0.323 nan 8.210 nan 0.000 0.420 51 L N 0.468 121.611 121.223 -0.133 0.000 2.261 51 L HA -0.167 4.173 4.340 0.000 0.000 0.216 51 L C 1.867 178.764 176.870 0.045 0.000 1.114 51 L CA 1.900 56.711 54.840 -0.049 0.000 0.777 51 L CB -0.745 41.324 42.059 0.017 0.000 0.910 51 L HN 0.123 nan 8.230 nan 0.000 0.440 52 T N -2.522 112.065 114.554 0.056 0.000 2.971 52 T HA 0.060 4.410 4.350 0.000 0.000 0.252 52 T C 0.464 175.232 174.700 0.113 0.000 1.022 52 T CA -0.194 61.955 62.100 0.080 0.000 0.980 52 T CB -0.338 68.573 68.868 0.071 0.000 1.044 52 T HN 0.494 nan 8.240 nan 0.000 0.501 53 H N 1.581 120.640 119.070 -0.019 0.000 3.034 53 H HA 0.226 4.783 4.556 0.000 0.000 0.324 53 H C -0.965 174.321 175.328 -0.069 0.000 1.015 53 H CA 0.060 56.048 56.048 -0.100 0.000 1.429 53 H CB 0.454 30.052 29.762 -0.274 0.000 1.429 53 H HN -0.058 nan 8.280 nan 0.000 0.585 54 V N 5.997 125.972 119.914 0.101 0.000 2.294 54 V HA -0.053 4.067 4.120 0.000 0.000 0.272 54 V C 0.157 176.111 176.094 -0.234 0.000 1.027 54 V CA -0.463 61.771 62.300 -0.110 0.000 0.823 54 V CB 0.944 32.767 31.823 0.001 0.000 1.030 54 V HN 0.824 nan 8.190 nan 0.000 0.457 55 D N 4.233 124.245 120.400 -0.646 0.000 2.848 55 D HA 0.112 4.752 4.640 0.000 0.000 0.232 55 D C 1.446 177.632 176.300 -0.189 0.000 1.107 55 D CA 0.293 54.034 54.000 -0.431 0.000 1.020 55 D CB -0.015 40.483 40.800 -0.503 0.000 1.148 55 D HN 0.535 nan 8.370 nan 0.000 0.453 56 L N 0.864 121.964 121.223 -0.205 0.000 2.051 56 L HA -0.246 4.094 4.340 0.000 0.000 0.214 56 L C 2.462 178.971 176.870 -0.600 0.000 1.076 56 L CA 0.925 55.500 54.840 -0.441 0.000 0.758 56 L CB -0.588 41.091 42.059 -0.633 0.000 0.890 56 L HN 0.449 nan 8.230 nan 0.000 0.433 57 I N 0.035 120.402 120.570 -0.339 0.000 2.227 57 I HA -0.390 3.780 4.170 0.000 0.000 0.250 57 I C 2.502 178.633 176.117 0.023 0.000 1.087 57 I CA 1.622 62.922 61.300 0.000 0.000 1.352 57 I CB -0.119 37.963 38.000 0.136 0.000 1.043 57 I HN 0.359 nan 8.210 nan 0.000 0.425 58 E N 1.090 121.270 120.200 -0.034 0.000 2.209 58 E HA -0.239 4.111 4.350 0.000 0.000 0.196 58 E C 2.052 178.653 176.600 0.001 0.000 0.993 58 E CA 1.303 57.709 56.400 0.010 0.000 0.819 58 E CB -0.154 29.553 29.700 0.012 0.000 0.745 58 E HN 0.679 nan 8.360 nan 0.000 0.477 59 K N -0.454 119.904 120.400 -0.069 0.000 2.098 59 K HA 0.006 4.326 4.320 0.000 0.000 0.203 59 K C 2.104 178.815 176.600 0.186 0.000 1.051 59 K CA 0.381 56.654 56.287 -0.023 0.000 0.957 59 K CB -0.232 32.219 32.500 -0.081 0.000 0.738 59 K HN 0.030 nan 8.250 nan 0.000 0.447 60 F N 2.052 122.112 119.950 0.184 0.000 2.147 60 F HA -0.172 4.355 4.527 0.000 0.000 0.301 60 F C 2.138 178.104 175.800 0.276 0.000 1.084 60 F CA 0.985 59.146 58.000 0.268 0.000 1.268 60 F CB -0.929 38.149 39.000 0.130 0.000 1.009 60 F HN -0.066 nan 8.300 nan 0.000 0.486 61 L N -0.869 120.552 121.223 0.330 0.000 2.156 61 L HA -0.096 4.244 4.340 0.000 0.000 0.208 61 L C 2.226 179.175 176.870 0.131 0.000 1.095 61 L CA 0.751 55.711 54.840 0.200 0.000 0.770 61 L CB -0.430 41.707 42.059 0.131 0.000 0.914 61 L HN -0.070 nan 8.230 nan 0.000 0.439 62 R N -1.216 119.316 120.500 0.053 0.000 2.366 62 R HA -0.086 4.254 4.340 0.000 0.000 0.201 62 R C 0.802 176.977 176.300 -0.208 0.000 1.057 62 R CA 0.337 56.385 56.100 -0.087 0.000 1.086 62 R CB 0.007 30.214 30.300 -0.154 0.000 0.914 62 R HN 0.262 nan 8.270 nan 0.000 0.476 63 Y N -1.627 118.715 120.300 0.070 0.000 3.173 63 Y HA 0.129 4.679 4.550 0.000 0.000 0.210 63 Y C 1.622 177.545 175.900 0.037 0.000 0.894 63 Y CA 0.596 58.729 58.100 0.055 0.000 0.986 63 Y CB 0.034 38.530 38.460 0.060 0.000 1.094 63 Y HN 0.030 nan 8.280 nan 0.000 0.463 64 N N -1.647 117.191 118.700 0.230 0.000 2.714 64 N HA 0.177 4.917 4.740 0.000 0.000 0.312 64 N C -2.326 173.233 175.510 0.081 0.000 1.297 64 N CA -0.039 53.083 53.050 0.119 0.000 1.582 64 N CB -0.823 37.726 38.487 0.103 0.000 0.778 64 N HN 0.297 nan 8.380 nan 0.000 1.341 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.123 63.100 0.039 0.000 0.000 65 P CB 0.000 31.716 31.700 0.027 0.000 0.000