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 2kdf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.248 176.300 -0.086 0.000 0.000 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.000 1 M CB 0.000 32.581 32.600 -0.032 0.000 0.000 2 Q N 4.041 123.767 119.800 -0.123 0.000 2.322 2 Q HA 0.701 5.044 4.340 0.004 0.000 0.256 2 Q C -0.469 175.309 176.000 -0.370 0.000 0.960 2 Q CA -0.465 55.192 55.803 -0.243 0.000 0.934 2 Q CB 1.511 30.088 28.738 -0.268 0.000 1.200 2 Q HN 0.699 nan 8.270 nan 0.000 0.435 3 I N -1.686 118.681 120.570 -0.339 0.000 2.577 3 I HA 0.563 4.735 4.170 0.004 0.000 0.305 3 I C -0.862 174.985 176.117 -0.450 0.000 0.986 3 I CA -0.964 60.168 61.300 -0.280 0.000 1.189 3 I CB 0.971 38.912 38.000 -0.099 0.000 1.355 3 I HN 0.263 nan 8.210 nan 0.000 0.476 4 F N 3.597 123.556 119.950 0.016 0.000 2.420 4 F HA 0.566 5.095 4.527 0.002 0.000 0.342 4 F C -0.085 175.709 175.800 -0.010 0.000 1.113 4 F CA -0.730 57.269 58.000 -0.001 0.000 1.059 4 F CB 1.942 40.939 39.000 -0.005 0.000 1.128 4 F HN 0.127 nan 8.300 nan 0.000 0.475 5 V N 4.439 124.430 119.914 0.129 0.000 2.326 5 V HA 0.301 4.423 4.120 0.004 0.000 0.281 5 V C -0.073 176.035 176.094 0.022 0.000 1.015 5 V CA -1.102 61.229 62.300 0.052 0.000 0.823 5 V CB 1.190 33.030 31.823 0.027 0.000 1.009 5 V HN 0.617 nan 8.190 nan 0.000 0.436 6 K N 2.813 123.182 120.400 -0.052 0.000 2.143 6 K HA 0.588 4.910 4.320 0.004 0.000 0.272 6 K C 0.477 177.047 176.600 -0.050 0.000 1.001 6 K CA -0.276 55.969 56.287 -0.071 0.000 0.915 6 K CB 1.944 34.342 32.500 -0.169 0.000 1.047 6 K HN 0.864 nan 8.250 nan 0.000 0.458 7 T N -1.233 113.313 114.554 -0.014 0.000 2.855 7 T HA 0.349 4.701 4.350 0.004 0.000 0.275 7 T C 0.889 175.601 174.700 0.019 0.000 1.022 7 T CA -0.808 61.298 62.100 0.009 0.000 0.977 7 T CB 0.332 69.207 68.868 0.011 0.000 1.559 7 T HN 0.419 nan 8.240 nan 0.000 0.600 8 L N 1.367 122.604 121.223 0.024 0.000 2.851 8 L HA 0.286 4.629 4.340 0.004 0.000 0.237 8 L C 0.989 177.868 176.870 0.015 0.000 1.257 8 L CA -0.036 54.819 54.840 0.025 0.000 1.061 8 L CB -0.342 41.732 42.059 0.025 0.000 1.372 8 L HN 1.023 nan 8.230 nan 0.000 0.493 9 T N -5.181 109.380 114.554 0.011 0.000 3.460 9 T HA 0.246 4.599 4.350 0.004 0.000 0.304 9 T C 1.007 175.709 174.700 0.004 0.000 0.991 9 T CA 0.139 62.243 62.100 0.007 0.000 0.975 9 T CB 0.733 69.605 68.868 0.007 0.000 1.196 9 T HN 0.251 nan 8.240 nan 0.000 0.490 10 G N 1.738 110.540 108.800 0.002 0.000 2.273 10 G HA2 -0.258 3.704 3.960 0.004 0.000 0.280 10 G HA3 -0.258 3.704 3.960 0.004 0.000 0.280 10 G C -0.223 174.675 174.900 -0.003 0.000 1.047 10 G CA 0.475 45.573 45.100 -0.003 0.000 0.869 10 G HN 0.821 nan 8.290 nan 0.000 0.502 11 K N -0.049 120.351 120.400 -0.001 0.000 2.371 11 K HA 0.673 4.995 4.320 0.004 0.000 0.251 11 K C -0.629 175.976 176.600 0.009 0.000 0.934 11 K CA -0.473 55.817 56.287 0.005 0.000 0.798 11 K CB 1.519 34.024 32.500 0.009 0.000 1.204 11 K HN 0.096 nan 8.250 nan 0.000 0.427 12 T N 3.498 118.068 114.554 0.026 0.000 2.876 12 T HA 0.540 4.892 4.350 0.004 0.000 0.289 12 T C -0.342 174.416 174.700 0.097 0.000 1.014 12 T CA -0.641 61.494 62.100 0.058 0.000 0.986 12 T CB 1.126 70.027 68.868 0.055 0.000 1.021 12 T HN 0.421 nan 8.240 nan 0.000 0.458 13 I N 1.741 122.374 120.570 0.106 0.000 2.569 13 I HA 0.438 4.610 4.170 0.004 0.000 0.296 13 I C -0.116 176.032 176.117 0.052 0.000 1.028 13 I CA -0.858 60.487 61.300 0.075 0.000 1.082 13 I CB 2.387 40.404 38.000 0.028 0.000 1.264 13 I HN 0.520 nan 8.210 nan 0.000 0.429 14 T N 6.593 121.135 114.554 -0.020 0.000 2.794 14 T HA 0.668 5.020 4.350 0.004 0.000 0.280 14 T C -0.413 174.169 174.700 -0.198 0.000 0.987 14 T CA -0.457 61.485 62.100 -0.264 0.000 0.993 14 T CB 1.041 69.756 68.868 -0.256 0.000 0.939 14 T HN 0.270 nan 8.240 nan 0.000 0.449 15 L N 2.482 123.565 121.223 -0.233 0.000 2.406 15 L HA 0.409 4.751 4.340 0.004 0.000 0.272 15 L C 0.242 177.025 176.870 -0.146 0.000 0.980 15 L CA -0.752 54.003 54.840 -0.141 0.000 0.831 15 L CB 2.247 44.248 42.059 -0.097 0.000 1.253 15 L HN 0.628 nan 8.230 nan 0.000 0.406 16 E N 3.542 123.676 120.200 -0.110 0.000 2.081 16 E HA 0.298 4.650 4.350 0.004 0.000 0.270 16 E C -0.496 176.063 176.600 -0.069 0.000 1.180 16 E CA -0.255 56.090 56.400 -0.091 0.000 0.926 16 E CB 0.578 30.238 29.700 -0.067 0.000 1.035 16 E HN 0.434 nan 8.360 nan 0.000 0.418 17 V N 0.869 120.741 119.914 -0.070 0.000 3.165 17 V HA 0.634 4.756 4.120 0.004 0.000 0.307 17 V C -0.423 175.646 176.094 -0.042 0.000 1.281 17 V CA -0.835 61.435 62.300 -0.050 0.000 1.056 17 V CB 2.008 33.800 31.823 -0.052 0.000 1.178 17 V HN 0.413 nan 8.190 nan 0.000 0.475 18 E N 0.300 120.480 120.200 -0.033 0.000 2.433 18 E HA 0.482 4.834 4.350 0.004 0.000 0.273 18 E C -2.467 174.117 176.600 -0.026 0.000 0.950 18 E CA -1.814 54.569 56.400 -0.028 0.000 0.796 18 E CB 2.189 31.876 29.700 -0.022 0.000 1.330 18 E HN 0.534 nan 8.360 nan 0.000 0.455 19 P HA -0.034 nan 4.420 nan 0.000 0.237 19 P C 0.510 177.797 177.300 -0.021 0.000 1.178 19 P CA 0.769 63.854 63.100 -0.025 0.000 0.766 19 P CB 0.225 31.910 31.700 -0.025 0.000 0.876 20 S N -2.218 113.471 115.700 -0.018 0.000 2.574 20 S HA 0.208 4.680 4.470 0.004 0.000 0.242 20 S C 0.264 174.858 174.600 -0.010 0.000 0.982 20 S CA -0.618 57.573 58.200 -0.015 0.000 0.977 20 S CB -0.278 62.913 63.200 -0.015 0.000 0.814 20 S HN -0.087 nan 8.310 nan 0.000 0.464 21 D N 3.487 123.882 120.400 -0.009 0.000 2.225 21 D HA 0.337 4.979 4.640 0.004 0.000 0.249 21 D C 0.381 176.684 176.300 0.005 0.000 1.052 21 D CA 0.140 54.136 54.000 -0.006 0.000 0.909 21 D CB 1.848 42.641 40.800 -0.012 0.000 1.186 21 D HN 0.399 nan 8.370 nan 0.000 0.431 22 T N -0.632 113.926 114.554 0.008 0.000 2.904 22 T HA 0.173 4.525 4.350 0.004 0.000 0.290 22 T C 1.808 176.521 174.700 0.022 0.000 1.018 22 T CA -0.794 61.318 62.100 0.021 0.000 1.075 22 T CB 0.802 69.679 68.868 0.016 0.000 0.986 22 T HN 0.142 nan 8.240 nan 0.000 0.523 23 I N 0.918 121.510 120.570 0.037 0.000 2.264 23 I HA -0.125 4.047 4.170 0.004 0.000 0.248 23 I C 2.514 178.637 176.117 0.012 0.000 1.111 23 I CA 1.558 62.871 61.300 0.022 0.000 1.382 23 I CB -1.288 36.729 38.000 0.029 0.000 1.060 23 I HN 0.934 nan 8.210 nan 0.000 0.418 24 E N 0.928 121.137 120.200 0.015 0.000 2.153 24 E HA -0.227 4.125 4.350 0.004 0.000 0.194 24 E C 1.950 178.553 176.600 0.004 0.000 0.988 24 E CA 1.025 57.430 56.400 0.009 0.000 0.811 24 E CB 0.083 29.790 29.700 0.011 0.000 0.746 24 E HN 0.404 nan 8.360 nan 0.000 0.466 25 N N -0.034 118.668 118.700 0.003 0.000 2.216 25 N HA -0.115 4.627 4.740 0.004 0.000 0.183 25 N C 1.839 177.346 175.510 -0.006 0.000 1.017 25 N CA 1.033 54.082 53.050 -0.002 0.000 0.861 25 N CB 0.080 38.565 38.487 -0.003 0.000 0.986 25 N HN 0.077 nan 8.380 nan 0.000 0.428 26 V N 1.878 121.789 119.914 -0.006 0.000 2.307 26 V HA -0.170 3.952 4.120 0.004 0.000 0.245 26 V C 2.225 178.314 176.094 -0.008 0.000 1.045 26 V CA 1.379 63.673 62.300 -0.011 0.000 1.024 26 V CB -0.324 31.493 31.823 -0.010 0.000 0.651 26 V HN 0.268 nan 8.190 nan 0.000 0.449 27 K N 0.362 120.760 120.400 -0.003 0.000 2.152 27 K HA -0.146 4.176 4.320 0.004 0.000 0.206 27 K C 2.272 178.871 176.600 -0.002 0.000 1.048 27 K CA 1.481 57.767 56.287 -0.001 0.000 0.933 27 K CB -0.386 32.115 32.500 0.002 0.000 0.721 27 K HN 0.491 nan 8.250 nan 0.000 0.447 28 A N 1.868 124.686 122.820 -0.003 0.000 1.930 28 A HA -0.163 4.160 4.320 0.004 0.000 0.217 28 A C 1.922 179.502 177.584 -0.006 0.000 1.175 28 A CA 1.312 53.347 52.037 -0.003 0.000 0.627 28 A CB -0.205 18.793 19.000 -0.003 0.000 0.815 28 A HN 0.181 nan 8.150 nan 0.000 0.443 29 K N -0.369 120.025 120.400 -0.009 0.000 2.026 29 K HA -0.053 4.270 4.320 0.004 0.000 0.208 29 K C 1.751 178.345 176.600 -0.011 0.000 1.048 29 K CA 1.567 57.846 56.287 -0.013 0.000 0.929 29 K CB -0.361 32.127 32.500 -0.020 0.000 0.713 29 K HN 0.532 nan 8.250 nan 0.000 0.439 30 I N 1.228 121.793 120.570 -0.009 0.000 2.394 30 I HA -0.256 3.916 4.170 0.004 0.000 0.251 30 I C 2.754 178.869 176.117 -0.002 0.000 1.136 30 I CA 0.986 62.283 61.300 -0.005 0.000 1.425 30 I CB -0.260 37.739 38.000 -0.002 0.000 1.079 30 I HN 0.303 nan 8.210 nan 0.000 0.425 31 Q N 0.867 120.665 119.800 -0.002 0.000 2.224 31 Q HA -0.215 4.127 4.340 0.004 0.000 0.203 31 Q C 1.268 177.267 176.000 -0.002 0.000 0.970 31 Q CA 1.424 57.226 55.803 -0.001 0.000 0.865 31 Q CB 0.099 28.837 28.738 -0.001 0.000 0.922 31 Q HN 0.509 nan 8.270 nan 0.000 0.445 32 D N -0.160 120.237 120.400 -0.003 0.000 2.249 32 D HA -0.039 4.603 4.640 0.004 0.000 0.205 32 D C 1.596 177.894 176.300 -0.004 0.000 0.962 32 D CA 0.561 54.559 54.000 -0.004 0.000 0.860 32 D CB 0.296 41.092 40.800 -0.006 0.000 0.955 32 D HN 0.191 nan 8.370 nan 0.000 0.505 33 K N 0.620 121.018 120.400 -0.004 0.000 2.063 33 K HA 0.018 4.340 4.320 0.004 0.000 0.204 33 K C 1.928 178.528 176.600 0.000 0.000 1.039 33 K CA 0.508 56.794 56.287 -0.003 0.000 0.957 33 K CB 0.157 32.654 32.500 -0.005 0.000 0.764 33 K HN 0.014 nan 8.250 nan 0.000 0.447 34 E N -0.307 119.894 120.200 0.001 0.000 2.112 34 E HA -0.050 4.302 4.350 0.004 0.000 0.190 34 E C 0.857 177.458 176.600 0.003 0.000 0.979 34 E CA 0.924 57.326 56.400 0.003 0.000 0.814 34 E CB 0.241 29.944 29.700 0.005 0.000 0.762 34 E HN 0.574 nan 8.360 nan 0.000 0.460 35 G N 1.422 110.223 108.800 0.002 0.000 2.141 35 G HA2 -0.216 3.746 3.960 0.004 0.000 0.195 35 G HA3 -0.216 3.746 3.960 0.004 0.000 0.195 35 G C 0.092 174.993 174.900 0.002 0.000 1.012 35 G CA 0.068 45.169 45.100 0.002 0.000 0.696 35 G HN 0.144 nan 8.290 nan 0.000 0.508 36 I N 1.638 122.210 120.570 0.003 0.000 2.460 36 I HA 0.410 4.582 4.170 0.004 0.000 0.298 36 I C -1.782 174.337 176.117 0.003 0.000 0.989 36 I CA -2.805 58.497 61.300 0.003 0.000 1.173 36 I CB 2.131 40.134 38.000 0.004 0.000 1.338 36 I HN -0.110 nan 8.210 nan 0.000 0.456 37 P HA 0.107 nan 4.420 nan 0.000 0.271 37 P C -2.320 174.982 177.300 0.003 0.000 1.218 37 P CA -1.318 61.784 63.100 0.003 0.000 0.780 37 P CB 0.299 32.001 31.700 0.003 0.000 0.901 38 P HA -0.127 nan 4.420 nan 0.000 0.220 38 P C 0.710 178.013 177.300 0.005 0.000 1.152 38 P CA 1.340 64.442 63.100 0.004 0.000 0.812 38 P CB -0.020 31.682 31.700 0.003 0.000 0.792 39 D N -0.148 120.255 120.400 0.005 0.000 2.221 39 D HA -0.135 4.507 4.640 0.004 0.000 0.204 39 D C 1.566 177.869 176.300 0.005 0.000 0.982 39 D CA 1.012 55.015 54.000 0.005 0.000 0.857 39 D CB -0.384 40.419 40.800 0.005 0.000 0.934 39 D HN 0.325 nan 8.370 nan 0.000 0.475 40 Q N 0.015 119.818 119.800 0.005 0.000 2.217 40 Q HA 0.173 4.515 4.340 0.004 0.000 0.226 40 Q C -0.291 175.713 176.000 0.007 0.000 0.875 40 Q CA 0.084 55.890 55.803 0.006 0.000 0.974 40 Q CB 0.577 29.318 28.738 0.005 0.000 1.079 40 Q HN 0.387 nan 8.270 nan 0.000 0.463 41 Q N 0.436 120.240 119.800 0.007 0.000 2.375 41 Q HA 0.497 4.839 4.340 0.004 0.000 0.271 41 Q C -0.749 175.256 176.000 0.008 0.000 1.074 41 Q CA -0.522 55.286 55.803 0.008 0.000 0.808 41 Q CB 2.414 31.156 28.738 0.007 0.000 1.327 41 Q HN 0.021 nan 8.270 nan 0.000 0.441 42 R N 2.364 122.871 120.500 0.011 0.000 2.473 42 R HA 0.411 4.753 4.340 0.004 0.000 0.303 42 R C -1.154 175.155 176.300 0.015 0.000 1.002 42 R CA -0.493 55.612 56.100 0.009 0.000 0.884 42 R CB 1.139 31.445 30.300 0.009 0.000 1.173 42 R HN 0.510 nan 8.270 nan 0.000 0.464 43 L N 5.381 126.605 121.223 0.003 0.000 2.281 43 L HA 0.399 4.742 4.340 0.004 0.000 0.285 43 L C -0.504 176.369 176.870 0.005 0.000 1.074 43 L CA -0.431 54.416 54.840 0.013 0.000 0.817 43 L CB 0.808 42.858 42.059 -0.014 0.000 1.168 43 L HN 0.409 nan 8.230 nan 0.000 0.434 44 I N 4.274 124.885 120.570 0.069 0.000 2.509 44 I HA 0.466 4.638 4.170 0.004 0.000 0.293 44 I C -0.742 175.483 176.117 0.180 0.000 1.020 44 I CA -0.171 61.165 61.300 0.060 0.000 1.088 44 I CB 1.911 39.926 38.000 0.025 0.000 1.267 44 I HN 0.249 nan 8.210 nan 0.000 0.430 45 F N 5.303 125.232 119.950 -0.035 0.000 2.591 45 F HA 0.663 5.190 4.527 0.001 0.000 0.309 45 F C 0.532 176.334 175.800 0.004 0.000 1.098 45 F CA -0.445 57.577 58.000 0.037 0.000 0.937 45 F CB 1.963 40.968 39.000 0.008 0.000 1.250 45 F HN 0.670 nan 8.300 nan 0.000 0.447 46 A N 3.329 125.907 122.820 -0.403 0.000 2.783 46 A HA 0.136 4.459 4.320 0.004 0.000 0.292 46 A C 1.360 178.919 177.584 -0.042 0.000 1.495 46 A CA 1.543 53.500 52.037 -0.134 0.000 0.787 46 A CB -2.335 16.808 19.000 0.238 0.000 1.017 46 A HN 2.739 nan 8.150 nan 0.000 0.516 47 G N -1.771 106.962 108.800 -0.112 0.000 2.272 47 G HA2 -0.191 3.771 3.960 0.004 0.000 0.280 47 G HA3 -0.191 3.771 3.960 0.004 0.000 0.280 47 G C -0.195 174.699 174.900 -0.010 0.000 1.067 47 G CA 1.017 46.072 45.100 -0.076 0.000 0.902 47 G HN 1.418 nan 8.290 nan 0.000 0.500 48 K N -0.346 120.063 120.400 0.014 0.000 2.588 48 K HA 0.284 4.606 4.320 0.004 0.000 0.250 48 K C -0.123 176.462 176.600 -0.026 0.000 0.972 48 K CA -0.739 55.569 56.287 0.034 0.000 0.821 48 K CB 1.807 34.376 32.500 0.114 0.000 1.249 48 K HN 0.304 nan 8.250 nan 0.000 0.442 49 Q N 2.425 122.205 119.800 -0.033 0.000 2.332 49 Q HA 0.260 4.602 4.340 0.004 0.000 0.263 49 Q C -0.365 175.527 176.000 -0.180 0.000 0.979 49 Q CA 0.016 55.776 55.803 -0.072 0.000 0.885 49 Q CB 0.745 29.467 28.738 -0.025 0.000 1.218 49 Q HN 0.325 nan 8.270 nan 0.000 0.405 50 L N 2.333 123.382 121.223 -0.290 0.000 2.334 50 L HA 0.314 4.656 4.340 0.004 0.000 0.277 50 L C 0.125 176.928 176.870 -0.111 0.000 1.075 50 L CA -0.679 53.853 54.840 -0.512 0.000 0.804 50 L CB 0.954 42.664 42.059 -0.582 0.000 1.174 50 L HN 0.548 nan 8.230 nan 0.000 0.438 51 E N 0.655 120.903 120.200 0.080 0.000 2.349 51 E HA 0.059 4.411 4.350 0.004 0.000 0.262 51 E C 0.007 176.656 176.600 0.081 0.000 1.088 51 E CA -0.136 56.324 56.400 0.100 0.000 0.899 51 E CB 0.895 30.687 29.700 0.155 0.000 1.044 51 E HN 0.460 nan 8.360 nan 0.000 0.420 52 D N 0.587 121.018 120.400 0.051 0.000 2.269 52 D HA -0.011 4.632 4.640 0.004 0.000 0.208 52 D C 1.605 177.932 176.300 0.045 0.000 0.963 52 D CA 1.097 55.120 54.000 0.039 0.000 0.864 52 D CB 0.138 40.953 40.800 0.025 0.000 0.936 52 D HN 0.579 nan 8.370 nan 0.000 0.505 53 G N -0.219 108.611 108.800 0.051 0.000 2.494 53 G HA2 -0.082 3.880 3.960 0.004 0.000 0.216 53 G HA3 -0.082 3.880 3.960 0.004 0.000 0.216 53 G C 1.035 175.965 174.900 0.050 0.000 1.140 53 G CA -0.093 45.031 45.100 0.040 0.000 0.801 53 G HN 0.012 nan 8.290 nan 0.000 0.536 54 R N 0.600 121.154 120.500 0.090 0.000 2.726 54 R HA 0.365 4.707 4.340 0.004 0.000 0.272 54 R C 0.821 177.187 176.300 0.110 0.000 1.097 54 R CA 0.306 56.466 56.100 0.100 0.000 1.198 54 R CB 0.391 30.828 30.300 0.228 0.000 1.114 54 R HN 0.335 nan 8.270 nan 0.000 0.550 55 T N -2.816 111.782 114.554 0.073 0.000 2.864 55 T HA 0.366 4.718 4.350 0.004 0.000 0.276 55 T C 1.653 176.419 174.700 0.110 0.000 1.006 55 T CA -0.860 61.277 62.100 0.062 0.000 0.970 55 T CB 0.444 69.319 68.868 0.011 0.000 1.420 55 T HN 0.395 nan 8.240 nan 0.000 0.601 56 L N 0.675 121.928 121.223 0.050 0.000 2.270 56 L HA 0.022 4.364 4.340 0.004 0.000 0.210 56 L C 2.975 179.848 176.870 0.005 0.000 1.104 56 L CA 1.002 55.862 54.840 0.033 0.000 0.804 56 L CB -0.483 41.564 42.059 -0.019 0.000 0.937 56 L HN 0.855 nan 8.230 nan 0.000 0.450 57 S N -1.311 114.378 115.700 -0.018 0.000 2.406 57 S HA -0.137 4.335 4.470 0.004 0.000 0.228 57 S C 1.385 175.935 174.600 -0.084 0.000 1.020 57 S CA 0.886 59.059 58.200 -0.046 0.000 0.965 57 S CB -0.360 62.814 63.200 -0.042 0.000 0.798 57 S HN 0.301 nan 8.310 nan 0.000 0.488 58 D N 0.735 121.059 120.400 -0.127 0.000 2.221 58 D HA -0.056 4.586 4.640 0.004 0.000 0.204 58 D C 0.330 176.339 176.300 -0.484 0.000 0.982 58 D CA 1.060 54.869 54.000 -0.319 0.000 0.857 58 D CB -0.284 40.264 40.800 -0.419 0.000 0.934 58 D HN 0.588 nan 8.370 nan 0.000 0.475 59 Y N -0.397 119.853 120.300 -0.083 0.000 2.708 59 Y HA 0.224 4.778 4.550 0.007 0.000 0.287 59 Y C 0.077 175.879 175.900 -0.164 0.000 1.145 59 Y CA -0.690 57.348 58.100 -0.103 0.000 1.249 59 Y CB -0.627 37.752 38.460 -0.136 0.000 1.152 59 Y HN -0.194 nan 8.280 nan 0.000 0.532 60 N N 1.444 120.120 118.700 -0.040 0.000 2.641 60 N HA -0.200 4.543 4.740 0.004 0.000 0.267 60 N C -1.339 174.088 175.510 -0.139 0.000 1.087 60 N CA 0.267 53.286 53.050 -0.053 0.000 0.731 60 N CB -0.842 37.648 38.487 0.005 0.000 0.886 60 N HN 0.346 nan 8.380 nan 0.000 0.547 61 I N 1.014 121.489 120.570 -0.157 0.000 2.433 61 I HA 0.308 4.481 4.170 0.004 0.000 0.292 61 I C 0.544 176.608 176.117 -0.088 0.000 1.001 61 I CA -0.676 60.491 61.300 -0.221 0.000 1.119 61 I CB 1.808 39.646 38.000 -0.270 0.000 1.289 61 I HN 0.274 nan 8.210 nan 0.000 0.438 62 Q N 4.283 124.060 119.800 -0.039 0.000 2.962 62 Q HA 0.420 4.763 4.340 0.004 0.000 0.282 62 Q C -0.658 175.351 176.000 0.015 0.000 1.058 62 Q CA -1.115 54.687 55.803 -0.002 0.000 0.854 62 Q CB 2.047 30.799 28.738 0.024 0.000 1.441 62 Q HN 0.506 nan 8.270 nan 0.000 0.497 63 K N 0.369 120.782 120.400 0.023 0.000 2.336 63 K HA 0.016 4.338 4.320 0.004 0.000 0.262 63 K C -0.459 176.194 176.600 0.087 0.000 0.992 63 K CA 0.169 56.471 56.287 0.026 0.000 0.927 63 K CB 0.405 32.919 32.500 0.023 0.000 0.956 63 K HN 0.646 nan 8.250 nan 0.000 0.495 64 E N -0.753 119.511 120.200 0.106 0.000 2.805 64 E HA -0.185 4.168 4.350 0.004 0.000 0.266 64 E C -0.920 175.895 176.600 0.359 0.000 1.092 64 E CA 0.647 57.258 56.400 0.352 0.000 0.781 64 E CB -1.143 28.751 29.700 0.323 0.000 1.379 64 E HN 0.571 nan 8.360 nan 0.000 0.433 65 S N 0.637 116.475 115.700 0.230 0.000 2.528 65 S HA 0.206 4.678 4.470 0.004 0.000 0.277 65 S C 0.244 175.039 174.600 0.324 0.000 1.297 65 S CA -0.261 58.096 58.200 0.262 0.000 1.052 65 S CB 1.203 64.494 63.200 0.151 0.000 0.917 65 S HN 0.138 nan 8.310 nan 0.000 0.492 66 T N 4.638 119.392 114.554 0.333 0.000 2.889 66 T HA 0.528 4.880 4.350 0.004 0.000 0.291 66 T C -0.169 174.672 174.700 0.236 0.000 0.995 66 T CA -0.313 61.913 62.100 0.209 0.000 1.092 66 T CB 0.338 69.237 68.868 0.052 0.000 0.954 66 T HN 0.349 nan 8.240 nan 0.000 0.506 67 L N 1.828 123.111 121.223 0.101 0.000 2.309 67 L HA 0.499 4.841 4.340 0.004 0.000 0.261 67 L C -0.748 176.031 176.870 -0.150 0.000 1.021 67 L CA -1.072 53.865 54.840 0.161 0.000 0.823 67 L CB 1.967 44.143 42.059 0.194 0.000 1.366 67 L HN 0.695 nan 8.230 nan 0.000 0.423 68 H N 1.500 120.607 119.070 0.061 0.000 2.673 68 H HA 0.430 4.987 4.556 0.001 0.000 0.293 68 H C -0.852 174.487 175.328 0.019 0.000 1.065 68 H CA -0.407 55.652 56.048 0.017 0.000 1.236 68 H CB 1.223 30.973 29.762 -0.019 0.000 1.389 68 H HN 0.182 nan 8.280 nan 0.000 0.481 69 L N 4.181 125.448 121.223 0.073 0.000 2.326 69 L HA 0.490 4.832 4.340 0.004 0.000 0.278 69 L C -0.794 176.106 176.870 0.048 0.000 1.092 69 L CA -0.239 54.632 54.840 0.052 0.000 0.810 69 L CB 0.713 42.789 42.059 0.028 0.000 1.153 69 L HN 0.367 nan 8.230 nan 0.000 0.439 70 V N 5.013 124.949 119.914 0.038 0.000 3.074 70 V HA 0.490 4.612 4.120 0.004 0.000 0.314 70 V C -0.432 175.674 176.094 0.019 0.000 1.117 70 V CA -0.868 61.449 62.300 0.029 0.000 1.014 70 V CB 2.114 33.953 31.823 0.028 0.000 1.057 70 V HN 0.572 nan 8.190 nan 0.000 0.438 71 L N 3.118 124.350 121.223 0.015 0.000 2.305 71 L HA 0.604 4.946 4.340 0.004 0.000 0.284 71 L C 0.009 176.884 176.870 0.009 0.000 1.013 71 L CA -0.389 54.457 54.840 0.011 0.000 0.819 71 L CB 1.365 43.430 42.059 0.010 0.000 1.227 71 L HN 0.541 nan 8.230 nan 0.000 0.417 72 R N 3.878 124.383 120.500 0.008 0.000 2.486 72 R HA 0.725 5.067 4.340 0.004 0.000 0.286 72 R C -1.211 175.093 176.300 0.005 0.000 0.999 72 R CA -0.387 55.717 56.100 0.006 0.000 0.993 72 R CB 1.414 31.718 30.300 0.006 0.000 1.084 72 R HN 0.600 nan 8.270 nan 0.000 0.487 73 L N 2.029 123.254 121.223 0.005 0.000 2.211 73 L HA 0.651 4.994 4.340 0.004 0.000 0.259 73 L C 0.380 177.252 176.870 0.004 0.000 1.031 73 L CA -1.050 53.793 54.840 0.004 0.000 0.877 73 L CB 1.846 43.907 42.059 0.004 0.000 1.457 73 L HN 0.543 nan 8.230 nan 0.000 0.466 74 R N -1.051 119.451 120.500 0.003 0.000 2.912 74 R HA 0.720 5.063 4.340 0.004 0.000 0.262 74 R C -0.843 175.458 176.300 0.003 0.000 1.057 74 R CA -0.838 55.264 56.100 0.003 0.000 0.981 74 R CB 1.991 32.293 30.300 0.003 0.000 1.201 74 R HN 0.734 nan 8.270 nan 0.000 0.484 75 G N 0.248 109.049 108.800 0.003 0.000 3.846 75 G HA2 0.513 4.475 3.960 0.004 0.000 0.281 75 G HA3 0.513 4.475 3.960 0.004 0.000 0.281 75 G C -0.592 174.309 174.900 0.002 0.000 1.384 75 G CA 0.175 45.276 45.100 0.002 0.000 0.641 75 G HN 0.879 nan 8.290 nan 0.000 0.458 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925