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 3oj3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.240 176.300 -0.100 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.078 0.000 0.000 2 Q N 1.914 121.627 119.800 -0.146 0.000 2.340 2 Q HA 0.788 5.130 4.340 0.003 0.000 0.276 2 Q C -2.074 173.701 176.000 -0.375 0.000 1.048 2 Q CA -0.834 54.843 55.803 -0.208 0.000 0.832 2 Q CB 2.946 31.580 28.738 -0.172 0.000 1.373 2 Q HN 0.877 nan 8.270 nan 0.000 0.409 3 I N -1.594 118.727 120.570 -0.415 0.000 3.239 3 I HA 0.713 4.884 4.170 0.003 0.000 0.314 3 I C -1.383 174.386 176.117 -0.581 0.000 1.126 3 I CA -1.263 59.694 61.300 -0.572 0.000 0.973 3 I CB 1.803 39.628 38.000 -0.292 0.000 1.252 3 I HN 0.437 nan 8.210 nan 0.000 0.463 4 F N 1.952 121.883 119.950 -0.032 0.000 2.469 4 F HA 0.721 5.249 4.527 0.001 0.000 0.332 4 F C -0.248 175.513 175.800 -0.064 0.000 1.103 4 F CA -1.078 56.897 58.000 -0.043 0.000 0.979 4 F CB 1.903 40.877 39.000 -0.044 0.000 1.137 4 F HN 0.090 nan 8.300 nan 0.000 0.463 5 V N 2.982 122.963 119.914 0.111 0.000 2.448 5 V HA 0.456 4.578 4.120 0.003 0.000 0.295 5 V C -0.469 175.616 176.094 -0.014 0.000 1.025 5 V CA -1.052 61.259 62.300 0.019 0.000 0.859 5 V CB 1.768 33.597 31.823 0.010 0.000 0.988 5 V HN 0.662 nan 8.190 nan 0.000 0.431 6 K N 2.755 123.092 120.400 -0.105 0.000 2.413 6 K HA 0.539 4.860 4.320 0.003 0.000 0.257 6 K C 0.229 176.822 176.600 -0.012 0.000 0.946 6 K CA -0.416 55.800 56.287 -0.118 0.000 0.823 6 K CB 1.843 34.151 32.500 -0.319 0.000 1.109 6 K HN 0.922 nan 8.250 nan 0.000 0.427 7 T N 0.175 114.752 114.554 0.038 0.000 2.726 7 T HA 0.159 4.511 4.350 0.003 0.000 0.294 7 T C 1.481 176.257 174.700 0.126 0.000 1.013 7 T CA -0.499 61.647 62.100 0.076 0.000 0.996 7 T CB 0.468 69.363 68.868 0.045 0.000 1.016 7 T HN 0.494 nan 8.240 nan 0.000 0.529 8 L N 0.789 122.074 121.223 0.103 0.000 2.131 8 L HA -0.013 4.329 4.340 0.003 0.000 0.206 8 L C 3.329 180.231 176.870 0.054 0.000 1.087 8 L CA 1.562 56.452 54.840 0.083 0.000 0.767 8 L CB -1.230 40.853 42.059 0.040 0.000 0.917 8 L HN 1.052 nan 8.230 nan 0.000 0.441 9 T N -2.593 111.985 114.554 0.040 0.000 2.685 9 T HA -0.167 4.184 4.350 0.003 0.000 0.268 9 T C 1.525 176.240 174.700 0.026 0.000 1.034 9 T CA 1.891 64.006 62.100 0.026 0.000 1.149 9 T CB -0.208 68.672 68.868 0.020 0.000 0.860 9 T HN 0.545 nan 8.240 nan 0.000 0.449 10 G N 0.925 109.745 108.800 0.033 0.000 3.134 10 G HA2 -0.117 3.845 3.960 0.003 0.000 0.195 10 G HA3 -0.117 3.845 3.960 0.003 0.000 0.195 10 G C 0.051 174.958 174.900 0.013 0.000 1.054 10 G CA 0.089 45.204 45.100 0.025 0.000 0.828 10 G HN 0.792 nan 8.290 nan 0.000 0.462 11 K N 2.155 122.562 120.400 0.012 0.000 2.477 11 K HA 0.265 4.586 4.320 0.003 0.000 0.275 11 K C -0.427 176.174 176.600 0.002 0.000 1.054 11 K CA 1.075 57.365 56.287 0.005 0.000 1.135 11 K CB -0.019 32.487 32.500 0.009 0.000 0.854 11 K HN 0.197 nan 8.250 nan 0.000 0.484 12 T N 4.899 119.449 114.554 -0.007 0.000 2.925 12 T HA 0.577 4.928 4.350 0.003 0.000 0.285 12 T C -0.293 174.418 174.700 0.019 0.000 1.021 12 T CA -0.619 61.477 62.100 -0.007 0.000 1.042 12 T CB 0.780 69.622 68.868 -0.043 0.000 1.037 12 T HN 0.514 nan 8.240 nan 0.000 0.481 13 I N 1.297 121.896 120.570 0.049 0.000 2.569 13 I HA 0.296 4.467 4.170 0.003 0.000 0.290 13 I C -0.074 176.110 176.117 0.112 0.000 1.088 13 I CA -0.566 60.769 61.300 0.059 0.000 1.047 13 I CB 2.475 40.496 38.000 0.035 0.000 1.237 13 I HN 0.480 nan 8.210 nan 0.000 0.421 14 T N 6.358 120.982 114.554 0.117 0.000 2.799 14 T HA 0.628 4.979 4.350 0.003 0.000 0.286 14 T C -0.589 174.128 174.700 0.027 0.000 0.973 14 T CA -0.271 61.905 62.100 0.126 0.000 1.035 14 T CB 0.785 69.751 68.868 0.164 0.000 0.932 14 T HN 0.101 nan 8.240 nan 0.000 0.469 15 L N 2.975 124.178 121.223 -0.033 0.000 2.362 15 L HA 0.528 4.870 4.340 0.003 0.000 0.271 15 L C -0.069 176.751 176.870 -0.082 0.000 1.002 15 L CA -0.744 54.066 54.840 -0.050 0.000 0.818 15 L CB 1.927 43.953 42.059 -0.054 0.000 1.298 15 L HN 0.548 nan 8.230 nan 0.000 0.420 16 E N 2.100 122.264 120.200 -0.059 0.000 2.115 16 E HA 0.610 4.962 4.350 0.003 0.000 0.282 16 E C -1.119 175.445 176.600 -0.061 0.000 0.987 16 E CA -0.374 55.988 56.400 -0.063 0.000 0.797 16 E CB 0.933 30.607 29.700 -0.042 0.000 1.086 16 E HN 0.380 nan 8.360 nan 0.000 0.397 17 V N 0.813 120.683 119.914 -0.074 0.000 3.160 17 V HA 0.674 4.796 4.120 0.003 0.000 0.310 17 V C -0.629 175.429 176.094 -0.060 0.000 1.181 17 V CA -1.021 61.240 62.300 -0.065 0.000 1.047 17 V CB 2.131 33.908 31.823 -0.078 0.000 1.068 17 V HN 0.494 nan 8.190 nan 0.000 0.441 18 E N 1.408 121.579 120.200 -0.049 0.000 2.221 18 E HA 0.479 4.830 4.350 0.003 0.000 0.268 18 E C -2.316 174.257 176.600 -0.045 0.000 0.933 18 E CA -2.185 54.189 56.400 -0.043 0.000 0.809 18 E CB 2.201 31.882 29.700 -0.032 0.000 1.190 18 E HN 0.520 nan 8.360 nan 0.000 0.406 19 P HA -0.094 nan 4.420 nan 0.000 0.230 19 P C 1.057 178.340 177.300 -0.029 0.000 1.158 19 P CA 0.961 64.036 63.100 -0.041 0.000 0.769 19 P CB 0.268 31.946 31.700 -0.037 0.000 0.807 20 S N -2.684 113.000 115.700 -0.025 0.000 2.496 20 S HA 0.002 4.474 4.470 0.003 0.000 0.224 20 S C 0.750 175.342 174.600 -0.014 0.000 0.996 20 S CA -0.032 58.157 58.200 -0.018 0.000 0.927 20 S CB -0.810 62.379 63.200 -0.017 0.000 0.774 20 S HN 0.002 nan 8.310 nan 0.000 0.524 21 D N 3.742 124.130 120.400 -0.019 0.000 2.455 21 D HA 0.215 4.856 4.640 0.003 0.000 0.241 21 D C 0.683 176.980 176.300 -0.005 0.000 1.138 21 D CA 0.551 54.541 54.000 -0.016 0.000 0.877 21 D CB 1.220 42.004 40.800 -0.026 0.000 1.187 21 D HN 0.510 nan 8.370 nan 0.000 0.451 22 T N -0.772 113.783 114.554 0.001 0.000 2.816 22 T HA 0.167 4.519 4.350 0.003 0.000 0.282 22 T C 1.753 176.461 174.700 0.013 0.000 0.993 22 T CA -0.887 61.223 62.100 0.016 0.000 0.994 22 T CB 0.784 69.661 68.868 0.015 0.000 1.025 22 T HN 0.124 nan 8.240 nan 0.000 0.529 23 I N 0.463 121.050 120.570 0.029 0.000 2.567 23 I HA -0.076 4.095 4.170 0.003 0.000 0.257 23 I C 2.249 178.368 176.117 0.003 0.000 1.184 23 I CA 1.160 62.466 61.300 0.011 0.000 1.451 23 I CB -1.678 36.336 38.000 0.022 0.000 1.089 23 I HN 0.716 nan 8.210 nan 0.000 0.441 24 E N 0.846 121.051 120.200 0.009 0.000 2.072 24 E HA -0.126 4.225 4.350 0.003 0.000 0.191 24 E C 2.021 178.620 176.600 -0.002 0.000 0.985 24 E CA 0.747 57.149 56.400 0.004 0.000 0.801 24 E CB -0.235 29.470 29.700 0.007 0.000 0.750 24 E HN 0.413 nan 8.360 nan 0.000 0.452 25 N N 0.181 118.879 118.700 -0.003 0.000 2.137 25 N HA -0.155 4.587 4.740 0.003 0.000 0.190 25 N C 1.701 177.203 175.510 -0.014 0.000 1.017 25 N CA 1.349 54.394 53.050 -0.009 0.000 0.859 25 N CB 0.078 38.558 38.487 -0.011 0.000 1.002 25 N HN 0.048 nan 8.380 nan 0.000 0.428 26 V N 1.393 121.297 119.914 -0.017 0.000 2.407 26 V HA -0.119 4.002 4.120 0.003 0.000 0.245 26 V C 2.160 178.243 176.094 -0.017 0.000 1.041 26 V CA 1.256 63.542 62.300 -0.024 0.000 1.040 26 V CB -0.269 31.532 31.823 -0.036 0.000 0.671 26 V HN 0.212 nan 8.190 nan 0.000 0.455 27 K N 0.510 120.903 120.400 -0.012 0.000 2.103 27 K HA -0.146 4.175 4.320 0.003 0.000 0.207 27 K C 2.269 178.866 176.600 -0.005 0.000 1.048 27 K CA 1.467 57.750 56.287 -0.007 0.000 0.930 27 K CB -0.375 32.123 32.500 -0.003 0.000 0.716 27 K HN 0.476 nan 8.250 nan 0.000 0.444 28 A N 1.879 124.696 122.820 -0.006 0.000 1.898 28 A HA -0.178 4.144 4.320 0.003 0.000 0.216 28 A C 1.813 179.393 177.584 -0.006 0.000 1.181 28 A CA 1.404 53.438 52.037 -0.005 0.000 0.620 28 A CB -0.234 18.763 19.000 -0.005 0.000 0.819 28 A HN 0.189 nan 8.150 nan 0.000 0.442 29 K N -0.512 119.883 120.400 -0.009 0.000 2.209 29 K HA 0.001 4.322 4.320 0.003 0.000 0.204 29 K C 1.640 178.235 176.600 -0.007 0.000 1.048 29 K CA 1.240 57.521 56.287 -0.010 0.000 0.940 29 K CB -0.264 32.226 32.500 -0.017 0.000 0.729 29 K HN 0.557 nan 8.250 nan 0.000 0.451 30 I N 0.732 121.298 120.570 -0.006 0.000 2.480 30 I HA -0.206 3.965 4.170 0.003 0.000 0.251 30 I C 2.689 178.806 176.117 0.000 0.000 1.124 30 I CA 0.784 62.083 61.300 -0.002 0.000 1.444 30 I CB -0.139 37.860 38.000 -0.001 0.000 1.098 30 I HN 0.205 nan 8.210 nan 0.000 0.428 31 Q N 1.098 120.898 119.800 -0.000 0.000 2.226 31 Q HA -0.240 4.102 4.340 0.003 0.000 0.204 31 Q C 1.449 177.450 176.000 0.001 0.000 0.975 31 Q CA 1.771 57.574 55.803 0.001 0.000 0.866 31 Q CB 0.144 28.882 28.738 0.001 0.000 0.915 31 Q HN 0.435 nan 8.270 nan 0.000 0.440 32 D N 0.472 120.872 120.400 -0.000 0.000 2.085 32 D HA -0.109 4.533 4.640 0.003 0.000 0.199 32 D C 1.484 177.785 176.300 0.001 0.000 0.981 32 D CA 1.271 55.271 54.000 -0.000 0.000 0.834 32 D CB -0.057 40.741 40.800 -0.002 0.000 0.992 32 D HN 0.252 nan 8.370 nan 0.000 0.457 33 K N 0.198 120.599 120.400 0.002 0.000 2.439 33 K HA -0.013 4.309 4.320 0.003 0.000 0.197 33 K C 0.680 177.283 176.600 0.005 0.000 1.041 33 K CA 0.775 57.065 56.287 0.004 0.000 0.970 33 K CB 0.365 32.868 32.500 0.005 0.000 0.773 33 K HN 0.122 nan 8.250 nan 0.000 0.479 34 E N -1.013 119.190 120.200 0.005 0.000 2.753 34 E HA 0.066 4.418 4.350 0.003 0.000 0.218 34 E C 0.464 177.067 176.600 0.005 0.000 0.956 34 E CA 0.257 56.660 56.400 0.006 0.000 1.244 34 E CB 1.283 30.988 29.700 0.008 0.000 1.114 34 E HN 0.320 nan 8.360 nan 0.000 0.530 35 G N 2.384 111.186 108.800 0.004 0.000 2.233 35 G HA2 -0.308 3.654 3.960 0.003 0.000 0.270 35 G HA3 -0.308 3.654 3.960 0.003 0.000 0.270 35 G C 0.401 175.304 174.900 0.004 0.000 1.011 35 G CA 0.766 45.869 45.100 0.004 0.000 0.762 35 G HN 0.291 nan 8.290 nan 0.000 0.511 36 I N 0.867 121.439 120.570 0.005 0.000 2.365 36 I HA 0.302 4.474 4.170 0.003 0.000 0.291 36 I C -2.015 174.105 176.117 0.005 0.000 1.004 36 I CA -2.578 58.725 61.300 0.006 0.000 1.311 36 I CB 1.483 39.488 38.000 0.007 0.000 1.401 36 I HN -0.169 nan 8.210 nan 0.000 0.491 37 P HA 0.152 nan 4.420 nan 0.000 0.271 37 P C -2.166 175.137 177.300 0.005 0.000 1.226 37 P CA -1.338 61.765 63.100 0.004 0.000 0.765 37 P CB 0.270 31.972 31.700 0.005 0.000 0.835 38 P HA -0.169 nan 4.420 nan 0.000 0.226 38 P C 0.794 178.098 177.300 0.006 0.000 1.146 38 P CA 1.275 64.377 63.100 0.004 0.000 0.773 38 P CB -0.105 31.597 31.700 0.003 0.000 0.772 39 D N -1.159 119.245 120.400 0.006 0.000 2.323 39 D HA -0.115 4.527 4.640 0.003 0.000 0.209 39 D C 1.569 177.873 176.300 0.007 0.000 0.973 39 D CA 0.872 54.876 54.000 0.007 0.000 0.874 39 D CB -0.777 40.027 40.800 0.006 0.000 0.930 39 D HN 0.216 nan 8.370 nan 0.000 0.521 40 Q N -0.247 119.557 119.800 0.007 0.000 2.398 40 Q HA 0.081 4.422 4.340 0.003 0.000 0.204 40 Q C 0.324 176.329 176.000 0.009 0.000 0.932 40 Q CA 0.213 56.020 55.803 0.008 0.000 0.916 40 Q CB 0.350 29.092 28.738 0.008 0.000 1.024 40 Q HN 0.418 nan 8.270 nan 0.000 0.504 41 Q N 1.228 121.033 119.800 0.009 0.000 2.286 41 Q HA 0.239 4.581 4.340 0.003 0.000 0.257 41 Q C -0.497 175.509 176.000 0.010 0.000 0.941 41 Q CA 0.111 55.920 55.803 0.010 0.000 0.912 41 Q CB 0.821 29.564 28.738 0.007 0.000 1.192 41 Q HN -0.105 nan 8.270 nan 0.000 0.410 42 R N 2.934 123.442 120.500 0.013 0.000 2.435 42 R HA 0.436 4.778 4.340 0.003 0.000 0.308 42 R C -0.862 175.448 176.300 0.016 0.000 0.975 42 R CA -0.478 55.629 56.100 0.012 0.000 0.867 42 R CB 0.911 31.219 30.300 0.013 0.000 1.171 42 R HN 0.590 nan 8.270 nan 0.000 0.470 43 L N 4.387 125.613 121.223 0.005 0.000 2.334 43 L HA 0.597 4.938 4.340 0.003 0.000 0.277 43 L C 0.176 177.051 176.870 0.009 0.000 1.075 43 L CA -0.611 54.233 54.840 0.007 0.000 0.804 43 L CB 1.065 43.111 42.059 -0.023 0.000 1.174 43 L HN 0.413 nan 8.230 nan 0.000 0.438 44 I N 2.587 123.192 120.570 0.058 0.000 2.533 44 I HA 0.332 4.504 4.170 0.003 0.000 0.290 44 I C -1.235 174.981 176.117 0.165 0.000 1.056 44 I CA -0.422 60.923 61.300 0.075 0.000 1.057 44 I CB 2.373 40.413 38.000 0.068 0.000 1.240 44 I HN 0.334 nan 8.210 nan 0.000 0.423 45 F N 6.192 126.111 119.950 -0.052 0.000 2.507 45 F HA 0.683 5.211 4.527 0.002 0.000 0.328 45 F C 0.647 176.451 175.800 0.006 0.000 1.136 45 F CA -0.820 57.164 58.000 -0.026 0.000 0.930 45 F CB 1.643 40.586 39.000 -0.095 0.000 1.166 45 F HN 0.680 nan 8.300 nan 0.000 0.436 46 A N 4.321 126.770 122.820 -0.619 0.000 2.415 46 A HA 0.140 4.461 4.320 0.003 0.000 0.292 46 A C 1.692 179.130 177.584 -0.243 0.000 1.452 46 A CA 1.574 53.291 52.037 -0.532 0.000 0.750 46 A CB -2.070 16.426 19.000 -0.839 0.000 1.099 46 A HN 2.699 nan 8.150 nan 0.000 0.391 47 G N -1.374 107.348 108.800 -0.131 0.000 2.245 47 G HA2 -0.349 3.612 3.960 0.003 0.000 0.264 47 G HA3 -0.349 3.612 3.960 0.003 0.000 0.264 47 G C 0.267 175.149 174.900 -0.031 0.000 0.985 47 G CA 1.490 46.547 45.100 -0.071 0.000 0.625 47 G HN 1.421 nan 8.290 nan 0.000 0.536 48 K N 0.714 121.106 120.400 -0.014 0.000 2.138 48 K HA 0.496 4.818 4.320 0.003 0.000 0.263 48 K C 0.240 176.850 176.600 0.017 0.000 0.965 48 K CA -0.626 55.679 56.287 0.031 0.000 0.868 48 K CB 0.777 33.334 32.500 0.096 0.000 1.083 48 K HN 0.247 nan 8.250 nan 0.000 0.443 49 Q N 4.587 124.398 119.800 0.017 0.000 2.286 49 Q HA 0.183 4.525 4.340 0.003 0.000 0.257 49 Q C -0.830 175.145 176.000 -0.041 0.000 0.941 49 Q CA -0.494 55.306 55.803 -0.005 0.000 0.912 49 Q CB 0.735 29.479 28.738 0.011 0.000 1.192 49 Q HN 0.558 nan 8.270 nan 0.000 0.410 50 L N 3.946 125.090 121.223 -0.131 0.000 2.360 50 L HA 0.222 4.564 4.340 0.003 0.000 0.276 50 L C 0.445 177.296 176.870 -0.032 0.000 1.121 50 L CA 0.021 54.700 54.840 -0.268 0.000 0.845 50 L CB 0.581 42.416 42.059 -0.374 0.000 1.143 50 L HN 0.694 nan 8.230 nan 0.000 0.452 51 E N 3.146 123.423 120.200 0.129 0.000 2.283 51 E HA 0.076 4.428 4.350 0.003 0.000 0.278 51 E C -0.792 175.883 176.600 0.124 0.000 1.027 51 E CA -0.918 55.566 56.400 0.139 0.000 0.843 51 E CB 1.031 30.838 29.700 0.179 0.000 1.062 51 E HN 0.437 nan 8.360 nan 0.000 0.401 52 D N 2.733 123.176 120.400 0.072 0.000 2.455 52 D HA 0.161 4.803 4.640 0.003 0.000 0.241 52 D C 0.921 177.256 176.300 0.058 0.000 1.138 52 D CA 1.611 55.644 54.000 0.055 0.000 0.877 52 D CB 1.155 41.976 40.800 0.034 0.000 1.187 52 D HN 0.814 nan 8.370 nan 0.000 0.451 53 G N 2.054 110.885 108.800 0.051 0.000 2.194 53 G HA2 -0.237 3.724 3.960 0.003 0.000 0.236 53 G HA3 -0.237 3.724 3.960 0.003 0.000 0.236 53 G C 0.456 175.380 174.900 0.041 0.000 0.987 53 G CA -0.246 44.876 45.100 0.037 0.000 0.635 53 G HN 0.503 nan 8.290 nan 0.000 0.520 54 R N 0.482 121.028 120.500 0.076 0.000 2.782 54 R HA 0.695 5.037 4.340 0.003 0.000 0.258 54 R C 0.503 176.864 176.300 0.102 0.000 1.055 54 R CA 0.105 56.249 56.100 0.073 0.000 1.065 54 R CB 1.102 31.452 30.300 0.084 0.000 1.172 54 R HN 0.378 nan 8.270 nan 0.000 0.510 55 T N -2.434 112.161 114.554 0.068 0.000 2.948 55 T HA 0.318 4.669 4.350 0.003 0.000 0.285 55 T C 1.552 176.323 174.700 0.119 0.000 1.019 55 T CA -0.926 61.212 62.100 0.063 0.000 1.013 55 T CB 0.796 69.672 68.868 0.013 0.000 1.117 55 T HN 0.427 nan 8.240 nan 0.000 0.533 56 L N 1.004 122.259 121.223 0.053 0.000 2.046 56 L HA -0.101 4.241 4.340 0.003 0.000 0.208 56 L C 3.194 180.077 176.870 0.023 0.000 1.077 56 L CA 1.817 56.668 54.840 0.019 0.000 0.747 56 L CB -0.889 41.130 42.059 -0.066 0.000 0.896 56 L HN 0.948 nan 8.230 nan 0.000 0.432 57 S N -1.042 114.655 115.700 -0.004 0.000 2.399 57 S HA -0.200 4.272 4.470 0.003 0.000 0.231 57 S C 1.513 176.097 174.600 -0.028 0.000 1.022 57 S CA 1.294 59.483 58.200 -0.017 0.000 0.983 57 S CB -0.483 62.703 63.200 -0.024 0.000 0.803 57 S HN 0.360 nan 8.310 nan 0.000 0.480 58 D N 0.462 120.826 120.400 -0.060 0.000 2.311 58 D HA -0.047 4.594 4.640 0.003 0.000 0.212 58 D C 0.739 176.855 176.300 -0.307 0.000 0.972 58 D CA 1.031 54.911 54.000 -0.200 0.000 0.887 58 D CB -0.254 40.366 40.800 -0.300 0.000 0.915 58 D HN 0.626 nan 8.370 nan 0.000 0.497 59 Y N -0.306 119.979 120.300 -0.025 0.000 2.467 59 Y HA 0.176 4.727 4.550 0.002 0.000 0.250 59 Y C 0.657 176.564 175.900 0.012 0.000 1.155 59 Y CA -0.315 57.788 58.100 0.006 0.000 1.249 59 Y CB -0.023 38.415 38.460 -0.038 0.000 1.146 59 Y HN -0.101 nan 8.280 nan 0.000 0.524 60 N N 1.130 119.879 118.700 0.081 0.000 2.758 60 N HA -0.218 4.524 4.740 0.003 0.000 0.248 60 N C -0.909 174.604 175.510 0.004 0.000 1.076 60 N CA -0.079 53.004 53.050 0.056 0.000 0.696 60 N CB -0.983 37.566 38.487 0.103 0.000 0.979 60 N HN 0.248 nan 8.380 nan 0.000 0.550 61 I N 1.894 122.368 120.570 -0.159 0.000 2.337 61 I HA 0.113 4.284 4.170 0.003 0.000 0.291 61 I C 0.705 176.719 176.117 -0.172 0.000 1.046 61 I CA 0.008 61.084 61.300 -0.372 0.000 1.324 61 I CB 1.234 38.874 38.000 -0.600 0.000 1.409 61 I HN 0.199 nan 8.210 nan 0.000 0.494 62 Q N 5.215 124.957 119.800 -0.098 0.000 2.486 62 Q HA 0.395 4.736 4.340 0.003 0.000 0.274 62 Q C -0.521 175.435 176.000 -0.074 0.000 1.076 62 Q CA -1.193 54.575 55.803 -0.058 0.000 0.872 62 Q CB 1.494 30.227 28.738 -0.008 0.000 1.383 62 Q HN 0.483 nan 8.270 nan 0.000 0.478 63 K N 0.572 120.931 120.400 -0.068 0.000 2.527 63 K HA -0.101 4.221 4.320 0.003 0.000 0.278 63 K C -0.582 175.958 176.600 -0.100 0.000 0.981 63 K CA 0.546 56.772 56.287 -0.102 0.000 1.009 63 K CB 0.322 32.777 32.500 -0.074 0.000 0.895 63 K HN 0.692 nan 8.250 nan 0.000 0.493 64 E N -0.552 119.509 120.200 -0.233 0.000 3.801 64 E HA -0.195 4.157 4.350 0.003 0.000 0.319 64 E C -0.681 175.901 176.600 -0.031 0.000 0.784 64 E CA 0.802 57.060 56.400 -0.236 0.000 1.183 64 E CB -1.334 28.411 29.700 0.075 0.000 1.601 64 E HN 0.736 nan 8.360 nan 0.000 0.441 65 S N 0.388 116.056 115.700 -0.052 0.000 2.584 65 S HA 0.238 4.710 4.470 0.003 0.000 0.270 65 S C 0.273 174.965 174.600 0.153 0.000 1.346 65 S CA 0.210 58.474 58.200 0.107 0.000 1.018 65 S CB 1.106 64.330 63.200 0.039 0.000 0.899 65 S HN 0.172 nan 8.310 nan 0.000 0.542 66 T N 3.052 117.774 114.554 0.279 0.000 2.809 66 T HA 0.498 4.850 4.350 0.003 0.000 0.284 66 T C -0.512 174.317 174.700 0.215 0.000 0.992 66 T CA -0.475 61.759 62.100 0.222 0.000 0.957 66 T CB 0.314 69.278 68.868 0.160 0.000 0.942 66 T HN 0.327 nan 8.240 nan 0.000 0.439 67 L N 2.956 124.240 121.223 0.102 0.000 2.331 67 L HA 0.592 4.934 4.340 0.003 0.000 0.275 67 L C -0.169 176.685 176.870 -0.026 0.000 1.022 67 L CA -1.105 53.802 54.840 0.112 0.000 0.812 67 L CB 1.212 43.303 42.059 0.054 0.000 1.257 67 L HN 0.633 nan 8.230 nan 0.000 0.435 68 H N 1.287 120.401 119.070 0.074 0.000 2.463 68 H HA 0.476 5.034 4.556 0.003 0.000 0.332 68 H C -0.868 174.478 175.328 0.029 0.000 1.127 68 H CA -0.498 55.578 56.048 0.045 0.000 1.238 68 H CB 2.059 31.839 29.762 0.030 0.000 1.478 68 H HN 0.261 nan 8.280 nan 0.000 0.499 69 L N 4.202 125.505 121.223 0.134 0.000 2.280 69 L HA 0.425 4.766 4.340 0.003 0.000 0.287 69 L C -1.219 175.698 176.870 0.077 0.000 1.023 69 L CA -0.347 54.540 54.840 0.079 0.000 0.819 69 L CB 0.560 42.646 42.059 0.045 0.000 1.212 69 L HN 0.410 nan 8.230 nan 0.000 0.420 70 V N 5.557 125.505 119.914 0.056 0.000 2.881 70 V HA 0.610 4.731 4.120 0.003 0.000 0.316 70 V C -0.407 175.702 176.094 0.025 0.000 1.070 70 V CA -0.719 61.603 62.300 0.037 0.000 0.976 70 V CB 1.965 33.804 31.823 0.026 0.000 1.038 70 V HN 0.590 nan 8.190 nan 0.000 0.446 71 L N 2.337 123.572 121.223 0.019 0.000 2.371 71 L HA 0.690 5.032 4.340 0.003 0.000 0.262 71 L C -0.177 176.699 176.870 0.011 0.000 1.006 71 L CA -0.283 54.566 54.840 0.014 0.000 0.818 71 L CB 1.891 43.959 42.059 0.014 0.000 1.354 71 L HN 0.665 nan 8.230 nan 0.000 0.415 72 R N 0.000 120.506 120.500 0.009 0.000 2.786 72 R HA 0.000 4.342 4.340 0.003 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.304 30.300 0.007 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535