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 3c0r_1_D 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 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 4.293 123.995 119.800 -0.164 0.000 2.274 2 Q HA 0.740 5.086 4.340 0.009 0.000 0.268 2 Q C -1.679 174.074 176.000 -0.411 0.000 1.015 2 Q CA -0.651 54.987 55.803 -0.276 0.000 0.775 2 Q CB 2.209 30.780 28.738 -0.278 0.000 1.256 2 Q HN 0.714 nan 8.270 nan 0.000 0.442 3 I N -0.877 119.415 120.570 -0.464 0.000 2.957 3 I HA 0.691 4.866 4.170 0.009 0.000 0.310 3 I C -1.364 174.372 176.117 -0.635 0.000 1.063 3 I CA -1.091 59.919 61.300 -0.483 0.000 1.033 3 I CB 1.760 39.609 38.000 -0.253 0.000 1.230 3 I HN 0.364 nan 8.210 nan 0.000 0.447 4 F N 2.246 122.162 119.950 -0.056 0.000 2.522 4 F HA 0.732 5.262 4.527 0.004 0.000 0.324 4 F C -0.314 175.446 175.800 -0.067 0.000 1.077 4 F CA -0.983 56.987 58.000 -0.049 0.000 0.944 4 F CB 2.114 41.092 39.000 -0.036 0.000 1.175 4 F HN 0.115 nan 8.300 nan 0.000 0.468 5 V N 2.203 122.191 119.914 0.123 0.000 2.531 5 V HA 0.437 4.562 4.120 0.009 0.000 0.301 5 V C -0.591 175.532 176.094 0.048 0.000 1.034 5 V CA -1.104 61.220 62.300 0.041 0.000 0.865 5 V CB 1.720 33.553 31.823 0.016 0.000 0.995 5 V HN 0.701 nan 8.190 nan 0.000 0.424 6 K N 2.644 123.054 120.400 0.017 0.000 2.221 6 K HA 0.719 5.044 4.320 0.009 0.000 0.258 6 K C 0.002 176.663 176.600 0.102 0.000 0.944 6 K CA -0.350 55.971 56.287 0.056 0.000 0.823 6 K CB 1.918 34.452 32.500 0.057 0.000 1.113 6 K HN 0.915 nan 8.250 nan 0.000 0.431 7 T N 0.312 114.916 114.554 0.082 0.000 2.936 7 T HA 0.299 4.654 4.350 0.009 0.000 0.282 7 T C 1.268 176.010 174.700 0.070 0.000 1.003 7 T CA -0.870 61.274 62.100 0.074 0.000 1.005 7 T CB 0.693 69.589 68.868 0.047 0.000 1.097 7 T HN 0.558 nan 8.240 nan 0.000 0.532 8 L N 0.830 122.082 121.223 0.050 0.000 2.551 8 L HA 0.090 4.435 4.340 0.009 0.000 0.228 8 L C 1.962 178.846 176.870 0.023 0.000 1.153 8 L CA 0.753 55.611 54.840 0.030 0.000 0.851 8 L CB -0.689 41.380 42.059 0.016 0.000 0.959 8 L HN 0.911 nan 8.230 nan 0.000 0.451 9 T N -3.677 110.892 114.554 0.025 0.000 3.223 9 T HA 0.360 4.716 4.350 0.009 0.000 0.259 9 T C 1.380 176.092 174.700 0.020 0.000 1.015 9 T CA 0.243 62.354 62.100 0.019 0.000 0.908 9 T CB 0.606 69.484 68.868 0.017 0.000 1.054 9 T HN 0.388 nan 8.240 nan 0.000 0.567 10 G N 1.524 110.339 108.800 0.026 0.000 2.189 10 G HA2 -0.301 3.664 3.960 0.009 0.000 0.267 10 G HA3 -0.301 3.664 3.960 0.009 0.000 0.267 10 G C 0.015 174.929 174.900 0.025 0.000 0.975 10 G CA 0.074 45.188 45.100 0.024 0.000 0.644 10 G HN 0.606 nan 8.290 nan 0.000 0.537 11 K N 1.419 121.837 120.400 0.029 0.000 2.322 11 K HA 0.559 4.884 4.320 0.009 0.000 0.283 11 K C 0.284 176.906 176.600 0.037 0.000 1.042 11 K CA 0.308 56.612 56.287 0.029 0.000 0.958 11 K CB 1.076 33.593 32.500 0.028 0.000 0.984 11 K HN 0.127 nan 8.250 nan 0.000 0.473 12 T N 3.284 117.859 114.554 0.036 0.000 2.823 12 T HA 0.535 4.890 4.350 0.009 0.000 0.279 12 T C -0.620 174.128 174.700 0.079 0.000 0.998 12 T CA -0.702 61.429 62.100 0.052 0.000 0.994 12 T CB 0.649 69.531 68.868 0.024 0.000 0.960 12 T HN 0.469 nan 8.240 nan 0.000 0.448 13 I N 1.919 122.554 120.570 0.108 0.000 2.619 13 I HA 0.445 4.620 4.170 0.009 0.000 0.292 13 I C -0.922 175.264 176.117 0.115 0.000 1.100 13 I CA -0.586 60.770 61.300 0.094 0.000 1.043 13 I CB 2.174 40.202 38.000 0.047 0.000 1.239 13 I HN 0.507 nan 8.210 nan 0.000 0.420 14 T N 7.731 122.330 114.554 0.075 0.000 2.743 14 T HA 0.490 4.845 4.350 0.009 0.000 0.292 14 T C -0.054 174.585 174.700 -0.101 0.000 0.972 14 T CA -0.307 61.770 62.100 -0.038 0.000 0.967 14 T CB 0.646 69.505 68.868 -0.014 0.000 0.926 14 T HN 0.323 nan 8.240 nan 0.000 0.459 15 L N 2.740 123.863 121.223 -0.166 0.000 2.358 15 L HA 0.536 4.881 4.340 0.009 0.000 0.268 15 L C 0.563 177.337 176.870 -0.160 0.000 1.032 15 L CA -0.888 53.873 54.840 -0.132 0.000 0.805 15 L CB 1.237 43.228 42.059 -0.112 0.000 1.253 15 L HN 0.524 nan 8.230 nan 0.000 0.452 16 E N 1.701 121.834 120.200 -0.113 0.000 2.145 16 E HA 0.429 4.784 4.350 0.009 0.000 0.262 16 E C -1.022 175.525 176.600 -0.087 0.000 0.883 16 E CA -0.292 56.044 56.400 -0.106 0.000 0.748 16 E CB 2.207 31.859 29.700 -0.080 0.000 1.140 16 E HN 0.403 nan 8.360 nan 0.000 0.417 17 V N -0.172 119.684 119.914 -0.096 0.000 3.139 17 V HA 0.643 4.768 4.120 0.009 0.000 0.310 17 V C -0.783 175.270 176.094 -0.068 0.000 1.260 17 V CA -0.827 61.426 62.300 -0.079 0.000 1.064 17 V CB 2.456 34.225 31.823 -0.090 0.000 1.160 17 V HN 0.366 nan 8.190 nan 0.000 0.470 18 E N -0.077 120.090 120.200 -0.056 0.000 2.340 18 E HA 0.460 4.816 4.350 0.009 0.000 0.273 18 E C -2.493 174.082 176.600 -0.041 0.000 0.891 18 E CA -2.008 54.364 56.400 -0.045 0.000 0.757 18 E CB 1.987 31.666 29.700 -0.034 0.000 1.231 18 E HN 0.447 nan 8.360 nan 0.000 0.439 19 P HA -0.166 nan 4.420 nan 0.000 0.218 19 P C 1.029 178.318 177.300 -0.020 0.000 1.146 19 P CA 1.491 64.573 63.100 -0.030 0.000 0.813 19 P CB 0.253 31.939 31.700 -0.024 0.000 0.778 20 S N -2.965 112.724 115.700 -0.018 0.000 2.593 20 S HA 0.039 4.514 4.470 0.009 0.000 0.217 20 S C 0.593 175.187 174.600 -0.010 0.000 0.966 20 S CA -0.197 57.996 58.200 -0.013 0.000 0.914 20 S CB -0.811 62.382 63.200 -0.013 0.000 0.776 20 S HN 0.013 nan 8.310 nan 0.000 0.523 21 D N 3.894 124.285 120.400 -0.015 0.000 2.455 21 D HA 0.226 4.871 4.640 0.009 0.000 0.241 21 D C 0.675 176.975 176.300 -0.001 0.000 1.138 21 D CA 0.534 54.526 54.000 -0.014 0.000 0.877 21 D CB 1.136 41.920 40.800 -0.026 0.000 1.187 21 D HN 0.463 nan 8.370 nan 0.000 0.451 22 T N -0.476 114.081 114.554 0.006 0.000 2.849 22 T HA 0.177 4.532 4.350 0.009 0.000 0.284 22 T C 1.817 176.528 174.700 0.018 0.000 1.004 22 T CA -0.914 61.199 62.100 0.023 0.000 1.021 22 T CB 0.803 69.684 68.868 0.021 0.000 1.013 22 T HN 0.109 nan 8.240 nan 0.000 0.527 23 I N 0.616 121.208 120.570 0.036 0.000 2.264 23 I HA -0.137 4.038 4.170 0.009 0.000 0.248 23 I C 2.486 178.604 176.117 0.001 0.000 1.111 23 I CA 1.356 62.663 61.300 0.011 0.000 1.382 23 I CB -1.550 36.461 38.000 0.018 0.000 1.060 23 I HN 0.806 nan 8.210 nan 0.000 0.418 24 E N 0.865 121.071 120.200 0.010 0.000 2.049 24 E HA -0.246 4.109 4.350 0.009 0.000 0.198 24 E C 1.938 178.536 176.600 -0.003 0.000 1.007 24 E CA 1.426 57.829 56.400 0.004 0.000 0.809 24 E CB -0.129 29.576 29.700 0.008 0.000 0.749 24 E HN 0.510 nan 8.360 nan 0.000 0.450 25 N N 0.450 119.147 118.700 -0.005 0.000 2.061 25 N HA -0.161 4.584 4.740 0.009 0.000 0.193 25 N C 1.984 177.483 175.510 -0.019 0.000 1.030 25 N CA 1.123 54.166 53.050 -0.011 0.000 0.856 25 N CB -0.661 37.818 38.487 -0.013 0.000 1.023 25 N HN 0.021 nan 8.380 nan 0.000 0.424 26 V N 1.472 121.372 119.914 -0.023 0.000 2.287 26 V HA -0.228 3.897 4.120 0.009 0.000 0.248 26 V C 2.247 178.326 176.094 -0.025 0.000 1.053 26 V CA 1.580 63.860 62.300 -0.033 0.000 1.027 26 V CB -0.448 31.348 31.823 -0.046 0.000 0.646 26 V HN 0.318 nan 8.190 nan 0.000 0.447 27 K N 0.107 120.496 120.400 -0.018 0.000 2.063 27 K HA -0.153 4.172 4.320 0.009 0.000 0.208 27 K C 2.311 178.905 176.600 -0.010 0.000 1.048 27 K CA 1.513 57.793 56.287 -0.012 0.000 0.928 27 K CB -0.442 32.054 32.500 -0.006 0.000 0.713 27 K HN 0.487 nan 8.250 nan 0.000 0.442 28 A N 1.604 124.418 122.820 -0.010 0.000 1.933 28 A HA -0.192 4.134 4.320 0.009 0.000 0.218 28 A C 1.854 179.431 177.584 -0.012 0.000 1.175 28 A CA 1.494 53.526 52.037 -0.009 0.000 0.628 28 A CB -0.257 18.738 19.000 -0.008 0.000 0.814 28 A HN 0.187 nan 8.150 nan 0.000 0.444 29 K N -0.576 119.813 120.400 -0.017 0.000 2.148 29 K HA 0.021 4.347 4.320 0.009 0.000 0.204 29 K C 1.721 178.311 176.600 -0.018 0.000 1.050 29 K CA 1.190 57.464 56.287 -0.021 0.000 0.942 29 K CB -0.256 32.225 32.500 -0.031 0.000 0.724 29 K HN 0.548 nan 8.250 nan 0.000 0.446 30 I N 0.830 121.391 120.570 -0.016 0.000 2.286 30 I HA -0.274 3.901 4.170 0.009 0.000 0.245 30 I C 2.734 178.848 176.117 -0.005 0.000 1.104 30 I CA 1.064 62.358 61.300 -0.010 0.000 1.397 30 I CB -0.248 37.747 38.000 -0.008 0.000 1.072 30 I HN 0.277 nan 8.210 nan 0.000 0.417 31 Q N 1.060 120.857 119.800 -0.005 0.000 2.077 31 Q HA -0.284 4.062 4.340 0.009 0.000 0.206 31 Q C 1.685 177.683 176.000 -0.004 0.000 0.989 31 Q CA 2.140 57.941 55.803 -0.003 0.000 0.853 31 Q CB -0.000 28.736 28.738 -0.003 0.000 0.907 31 Q HN 0.439 nan 8.270 nan 0.000 0.418 32 D N -0.290 120.106 120.400 -0.006 0.000 2.218 32 D HA -0.126 4.519 4.640 0.009 0.000 0.204 32 D C 1.478 177.775 176.300 -0.006 0.000 0.976 32 D CA 1.107 55.103 54.000 -0.006 0.000 0.853 32 D CB 0.061 40.855 40.800 -0.009 0.000 0.939 32 D HN 0.248 nan 8.370 nan 0.000 0.481 33 K N -0.210 120.186 120.400 -0.006 0.000 2.335 33 K HA 0.027 4.353 4.320 0.009 0.000 0.195 33 K C 1.128 177.729 176.600 0.001 0.000 1.058 33 K CA 0.367 56.652 56.287 -0.004 0.000 0.988 33 K CB 0.769 33.265 32.500 -0.006 0.000 0.880 33 K HN -0.157 nan 8.250 nan 0.000 0.513 34 E N -0.881 119.320 120.200 0.001 0.000 2.572 34 E HA 0.111 4.466 4.350 0.009 0.000 0.220 34 E C 0.329 176.931 176.600 0.004 0.000 0.945 34 E CA 0.484 56.886 56.400 0.004 0.000 1.070 34 E CB 1.517 31.221 29.700 0.007 0.000 1.090 34 E HN 0.384 nan 8.360 nan 0.000 0.506 35 G N 2.406 111.208 108.800 0.002 0.000 2.221 35 G HA2 -0.285 3.680 3.960 0.009 0.000 0.265 35 G HA3 -0.285 3.680 3.960 0.009 0.000 0.265 35 G C 0.135 175.037 174.900 0.003 0.000 1.041 35 G CA 0.441 45.543 45.100 0.002 0.000 0.807 35 G HN 0.215 nan 8.290 nan 0.000 0.502 36 I N 0.931 121.502 120.570 0.003 0.000 2.354 36 I HA 0.356 4.531 4.170 0.009 0.000 0.292 36 I C -2.053 174.066 176.117 0.003 0.000 0.989 36 I CA -2.766 58.536 61.300 0.004 0.000 1.188 36 I CB 2.002 40.005 38.000 0.006 0.000 1.342 36 I HN -0.161 nan 8.210 nan 0.000 0.457 37 P HA 0.115 nan 4.420 nan 0.000 0.267 37 P C -2.152 175.150 177.300 0.003 0.000 1.205 37 P CA -1.217 61.885 63.100 0.002 0.000 0.765 37 P CB 0.181 31.882 31.700 0.003 0.000 0.828 38 P HA -0.219 nan 4.420 nan 0.000 0.217 38 P C 0.701 178.003 177.300 0.004 0.000 1.148 38 P CA 1.558 64.660 63.100 0.002 0.000 0.828 38 P CB -0.260 31.441 31.700 0.001 0.000 0.783 39 D N -1.661 118.741 120.400 0.004 0.000 2.350 39 D HA -0.150 4.495 4.640 0.009 0.000 0.216 39 D C 1.463 177.766 176.300 0.005 0.000 0.968 39 D CA 0.811 54.814 54.000 0.005 0.000 0.894 39 D CB -0.887 39.916 40.800 0.005 0.000 0.909 39 D HN 0.124 nan 8.370 nan 0.000 0.520 40 Q N -0.208 119.595 119.800 0.005 0.000 2.280 40 Q HA 0.173 4.519 4.340 0.009 0.000 0.201 40 Q C -0.092 175.913 176.000 0.007 0.000 0.890 40 Q CA 0.194 56.000 55.803 0.006 0.000 0.947 40 Q CB 0.538 29.279 28.738 0.006 0.000 1.081 40 Q HN 0.542 nan 8.270 nan 0.000 0.502 41 Q N 0.707 120.511 119.800 0.007 0.000 2.307 41 Q HA 0.446 4.791 4.340 0.009 0.000 0.262 41 Q C -0.634 175.371 176.000 0.007 0.000 0.961 41 Q CA -0.271 55.536 55.803 0.008 0.000 0.882 41 Q CB 1.667 30.408 28.738 0.005 0.000 1.264 41 Q HN -0.037 nan 8.270 nan 0.000 0.446 42 R N 2.363 122.869 120.500 0.010 0.000 2.387 42 R HA 0.508 4.854 4.340 0.009 0.000 0.314 42 R C -0.833 175.475 176.300 0.014 0.000 0.958 42 R CA -0.491 55.615 56.100 0.010 0.000 0.846 42 R CB 1.279 31.585 30.300 0.011 0.000 1.147 42 R HN 0.406 nan 8.270 nan 0.000 0.447 43 L N 4.515 125.739 121.223 0.002 0.000 2.317 43 L HA 0.589 4.934 4.340 0.009 0.000 0.281 43 L C -0.398 176.474 176.870 0.002 0.000 1.024 43 L CA -0.631 54.210 54.840 0.003 0.000 0.810 43 L CB 1.432 43.474 42.059 -0.028 0.000 1.240 43 L HN 0.484 nan 8.230 nan 0.000 0.427 44 I N 2.831 123.436 120.570 0.059 0.000 2.533 44 I HA 0.372 4.547 4.170 0.009 0.000 0.290 44 I C -1.363 174.869 176.117 0.191 0.000 1.056 44 I CA -0.478 60.874 61.300 0.086 0.000 1.057 44 I CB 2.304 40.362 38.000 0.098 0.000 1.240 44 I HN 0.367 nan 8.210 nan 0.000 0.423 45 F N 5.982 125.905 119.950 -0.044 0.000 2.562 45 F HA 0.661 5.192 4.527 0.007 0.000 0.319 45 F C 0.455 176.268 175.800 0.022 0.000 1.154 45 F CA -0.482 57.510 58.000 -0.014 0.000 0.931 45 F CB 1.685 40.635 39.000 -0.083 0.000 1.198 45 F HN 0.667 nan 8.300 nan 0.000 0.444 46 A N 3.920 126.428 122.820 -0.520 0.000 2.846 46 A HA 0.181 4.506 4.320 0.009 0.000 0.287 46 A C 1.603 179.102 177.584 -0.143 0.000 1.469 46 A CA 1.271 53.057 52.037 -0.420 0.000 0.757 46 A CB -2.192 16.473 19.000 -0.557 0.000 1.033 46 A HN 2.733 nan 8.150 nan 0.000 0.516 47 G N -1.761 106.992 108.800 -0.077 0.000 2.196 47 G HA2 -0.322 3.643 3.960 0.009 0.000 0.268 47 G HA3 -0.322 3.643 3.960 0.009 0.000 0.268 47 G C 0.146 175.044 174.900 -0.003 0.000 0.975 47 G CA 1.320 46.399 45.100 -0.036 0.000 0.648 47 G HN 1.194 nan 8.290 nan 0.000 0.538 48 K N -0.131 120.276 120.400 0.012 0.000 2.156 48 K HA 0.467 4.792 4.320 0.009 0.000 0.271 48 K C -0.010 176.594 176.600 0.007 0.000 0.995 48 K CA -0.697 55.617 56.287 0.044 0.000 0.890 48 K CB 1.122 33.695 32.500 0.122 0.000 1.073 48 K HN 0.064 nan 8.250 nan 0.000 0.454 49 Q N 3.089 122.901 119.800 0.020 0.000 2.402 49 Q HA 0.173 4.519 4.340 0.009 0.000 0.238 49 Q C -0.833 175.157 176.000 -0.015 0.000 1.126 49 Q CA 0.003 55.807 55.803 0.002 0.000 0.904 49 Q CB 0.062 28.812 28.738 0.020 0.000 1.357 49 Q HN 0.406 nan 8.270 nan 0.000 0.491 50 L N 2.588 123.739 121.223 -0.121 0.000 2.490 50 L HA 0.114 4.459 4.340 0.009 0.000 0.274 50 L C 0.470 177.332 176.870 -0.013 0.000 1.201 50 L CA 0.228 54.931 54.840 -0.227 0.000 0.869 50 L CB 0.394 42.210 42.059 -0.405 0.000 1.123 50 L HN 0.485 nan 8.230 nan 0.000 0.484 51 E N 1.416 121.692 120.200 0.126 0.000 2.249 51 E HA 0.046 4.401 4.350 0.009 0.000 0.280 51 E C 0.078 176.735 176.600 0.095 0.000 1.016 51 E CA -0.625 55.842 56.400 0.112 0.000 0.830 51 E CB 1.355 31.136 29.700 0.135 0.000 1.081 51 E HN 0.476 nan 8.360 nan 0.000 0.395 52 D N 2.478 122.911 120.400 0.055 0.000 2.170 52 D HA -0.199 4.446 4.640 0.009 0.000 0.193 52 D C 1.773 178.103 176.300 0.051 0.000 1.004 52 D CA 1.682 55.707 54.000 0.042 0.000 0.860 52 D CB -0.139 40.677 40.800 0.028 0.000 0.931 52 D HN 0.684 nan 8.370 nan 0.000 0.448 53 G N -0.001 108.834 108.800 0.057 0.000 2.430 53 G HA2 -0.115 3.850 3.960 0.009 0.000 0.216 53 G HA3 -0.115 3.850 3.960 0.009 0.000 0.216 53 G C 0.889 175.823 174.900 0.056 0.000 1.146 53 G CA -0.048 45.080 45.100 0.047 0.000 0.793 53 G HN 0.102 nan 8.290 nan 0.000 0.537 54 R N 0.673 121.230 120.500 0.096 0.000 2.726 54 R HA 0.339 4.685 4.340 0.009 0.000 0.272 54 R C 0.595 176.962 176.300 0.111 0.000 1.097 54 R CA 0.163 56.315 56.100 0.086 0.000 1.198 54 R CB -0.156 30.201 30.300 0.095 0.000 1.114 54 R HN 0.273 nan 8.270 nan 0.000 0.550 55 T N -2.773 111.818 114.554 0.063 0.000 2.923 55 T HA 0.321 4.676 4.350 0.009 0.000 0.281 55 T C 1.670 176.443 174.700 0.123 0.000 0.995 55 T CA -0.906 61.233 62.100 0.065 0.000 0.985 55 T CB 0.753 69.630 68.868 0.015 0.000 1.114 55 T HN 0.421 nan 8.240 nan 0.000 0.548 56 L N 0.514 121.780 121.223 0.071 0.000 2.141 56 L HA -0.035 4.311 4.340 0.009 0.000 0.209 56 L C 3.060 179.951 176.870 0.035 0.000 1.094 56 L CA 1.244 56.113 54.840 0.049 0.000 0.763 56 L CB -0.628 41.409 42.059 -0.036 0.000 0.908 56 L HN 0.854 nan 8.230 nan 0.000 0.437 57 S N -0.398 115.308 115.700 0.009 0.000 2.423 57 S HA -0.166 4.309 4.470 0.009 0.000 0.231 57 S C 1.489 176.083 174.600 -0.010 0.000 1.014 57 S CA 1.115 59.313 58.200 -0.002 0.000 0.965 57 S CB -0.155 63.037 63.200 -0.013 0.000 0.785 57 S HN 0.388 nan 8.310 nan 0.000 0.495 58 D N 0.152 120.524 120.400 -0.047 0.000 2.178 58 D HA -0.069 4.576 4.640 0.009 0.000 0.201 58 D C 0.584 176.742 176.300 -0.237 0.000 0.980 58 D CA 1.121 55.014 54.000 -0.178 0.000 0.842 58 D CB -0.240 40.384 40.800 -0.293 0.000 0.948 58 D HN 0.573 nan 8.370 nan 0.000 0.472 59 Y N -0.183 120.142 120.300 0.040 0.000 2.532 59 Y HA 0.115 4.668 4.550 0.005 0.000 0.283 59 Y C 0.795 176.788 175.900 0.155 0.000 1.181 59 Y CA -0.355 57.814 58.100 0.115 0.000 1.256 59 Y CB -0.303 38.244 38.460 0.146 0.000 1.112 59 Y HN -0.168 nan 8.280 nan 0.000 0.521 60 N N 0.587 119.388 118.700 0.168 0.000 2.678 60 N HA -0.261 4.484 4.740 0.009 0.000 0.250 60 N C -0.590 174.980 175.510 0.100 0.000 1.136 60 N CA 0.424 53.559 53.050 0.140 0.000 0.757 60 N CB -1.325 37.268 38.487 0.178 0.000 1.135 60 N HN 0.418 nan 8.380 nan 0.000 0.565 61 I N 0.345 120.871 120.570 -0.074 0.000 2.662 61 I HA -0.014 4.161 4.170 0.009 0.000 0.285 61 I C 0.933 176.949 176.117 -0.170 0.000 1.161 61 I CA 0.591 61.657 61.300 -0.391 0.000 1.415 61 I CB 0.695 38.342 38.000 -0.588 0.000 1.385 61 I HN 0.335 nan 8.210 nan 0.000 0.552 62 Q N 5.199 124.929 119.800 -0.116 0.000 3.078 62 Q HA 0.402 4.747 4.340 0.009 0.000 0.348 62 Q C -0.981 174.993 176.000 -0.044 0.000 0.861 62 Q CA -0.786 54.983 55.803 -0.057 0.000 0.822 62 Q CB 1.113 29.849 28.738 -0.005 0.000 1.395 62 Q HN 0.326 nan 8.270 nan 0.000 0.497 63 K N 1.665 122.053 120.400 -0.020 0.000 2.504 63 K HA -0.089 4.236 4.320 0.009 0.000 0.278 63 K C -0.639 175.989 176.600 0.046 0.000 1.025 63 K CA 1.125 57.405 56.287 -0.012 0.000 1.093 63 K CB -0.063 32.441 32.500 0.006 0.000 0.873 63 K HN 0.548 nan 8.250 nan 0.000 0.483 64 E N -0.133 120.100 120.200 0.055 0.000 2.883 64 E HA -0.207 4.148 4.350 0.009 0.000 0.271 64 E C -0.882 175.904 176.600 0.309 0.000 1.049 64 E CA 0.395 56.984 56.400 0.316 0.000 0.817 64 E CB -1.049 28.859 29.700 0.347 0.000 1.407 64 E HN 0.505 nan 8.360 nan 0.000 0.434 65 S N 0.728 116.521 115.700 0.154 0.000 2.549 65 S HA 0.210 4.685 4.470 0.009 0.000 0.279 65 S C 0.253 174.975 174.600 0.204 0.000 1.321 65 S CA -0.097 58.204 58.200 0.169 0.000 1.054 65 S CB 1.366 64.528 63.200 -0.063 0.000 0.899 65 S HN 0.120 nan 8.310 nan 0.000 0.497 66 T N 4.396 119.113 114.554 0.272 0.000 2.749 66 T HA 0.428 4.784 4.350 0.009 0.000 0.287 66 T C -0.412 174.345 174.700 0.094 0.000 0.970 66 T CA -0.488 61.708 62.100 0.160 0.000 0.980 66 T CB 0.314 69.212 68.868 0.051 0.000 0.924 66 T HN 0.178 nan 8.240 nan 0.000 0.456 67 L N 3.475 124.693 121.223 -0.008 0.000 2.360 67 L HA 0.450 4.795 4.340 0.009 0.000 0.271 67 L C 0.041 176.795 176.870 -0.193 0.000 1.057 67 L CA -0.433 54.392 54.840 -0.025 0.000 0.803 67 L CB 0.861 42.903 42.059 -0.029 0.000 1.207 67 L HN 0.667 nan 8.230 nan 0.000 0.445 68 H N 2.117 121.245 119.070 0.096 0.000 2.476 68 H HA 0.570 5.132 4.556 0.011 0.000 0.328 68 H C -0.852 174.495 175.328 0.030 0.000 1.073 68 H CA -0.596 55.484 56.048 0.054 0.000 1.229 68 H CB 1.602 31.386 29.762 0.037 0.000 1.432 68 H HN 0.369 nan 8.280 nan 0.000 0.477 69 L N 4.679 125.983 121.223 0.136 0.000 2.287 69 L HA 0.533 4.878 4.340 0.009 0.000 0.287 69 L C -1.383 175.526 176.870 0.064 0.000 1.022 69 L CA -0.542 54.343 54.840 0.076 0.000 0.814 69 L CB 0.935 43.022 42.059 0.046 0.000 1.217 69 L HN 0.438 nan 8.230 nan 0.000 0.420 70 V N 6.095 126.036 119.914 0.045 0.000 2.540 70 V HA 0.462 4.588 4.120 0.009 0.000 0.302 70 V C 0.185 176.291 176.094 0.019 0.000 1.035 70 V CA -0.678 61.639 62.300 0.029 0.000 0.873 70 V CB 1.645 33.481 31.823 0.020 0.000 0.992 70 V HN 0.679 nan 8.190 nan 0.000 0.428 71 L N 3.716 124.948 121.223 0.016 0.000 2.416 71 L HA 0.572 4.918 4.340 0.009 0.000 0.262 71 L C 1.178 178.053 176.870 0.009 0.000 1.093 71 L CA -0.565 54.282 54.840 0.012 0.000 0.801 71 L CB 1.145 43.211 42.059 0.011 0.000 1.191 71 L HN 0.653 nan 8.230 nan 0.000 0.459 72 R N 0.401 120.905 120.500 0.007 0.000 1.855 72 R HA 0.344 4.690 4.340 0.009 0.000 0.168 72 R C 0.218 176.520 176.300 0.005 0.000 1.791 72 R CA -0.288 55.816 56.100 0.006 0.000 1.428 72 R CB -0.221 30.083 30.300 0.006 0.000 1.037 72 R HN 0.440 nan 8.270 nan 0.000 0.483 73 L N 1.884 123.110 121.223 0.005 0.000 3.717 73 L HA -0.240 4.105 4.340 0.009 0.000 0.414 73 L C -0.688 176.184 176.870 0.003 0.000 1.228 73 L CA 0.063 54.905 54.840 0.004 0.000 0.918 73 L CB -1.225 40.836 42.059 0.005 0.000 1.865 73 L HN 0.352 nan 8.230 nan 0.000 0.922 74 R N 0.488 120.990 120.500 0.003 0.000 2.298 74 R HA 0.568 4.913 4.340 0.009 0.000 0.310 74 R C 0.665 176.966 176.300 0.002 0.000 1.068 74 R CA 0.620 56.721 56.100 0.003 0.000 0.957 74 R CB 1.302 31.604 30.300 0.003 0.000 1.003 74 R HN 0.271 nan 8.270 nan 0.000 0.454 75 G N 0.000 108.801 108.800 0.002 0.000 5.446 75 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 75 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925