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 3a9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 0.000 176.221 176.300 -0.131 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 2.300 121.994 119.800 -0.177 0.000 2.256 2 Q HA 0.831 5.074 4.340 -0.162 0.000 0.257 2 Q C -0.790 174.913 176.000 -0.496 0.000 0.936 2 Q CA -0.815 54.787 55.803 -0.334 0.000 0.903 2 Q CB 2.732 31.253 28.738 -0.363 0.000 1.263 2 Q HN 0.684 nan 8.270 nan 0.000 0.440 3 I N -2.255 117.958 120.570 -0.595 0.000 3.067 3 I HA 0.677 4.750 4.170 -0.162 0.000 0.312 3 I C -1.187 174.379 176.117 -0.918 0.000 1.073 3 I CA -1.223 59.683 61.300 -0.657 0.000 1.016 3 I CB 1.683 39.497 38.000 -0.310 0.000 1.227 3 I HN 0.366 nan 8.210 nan 0.000 0.456 4 F N 1.658 121.577 119.950 -0.050 0.000 2.532 4 F HA 0.715 5.082 4.527 -0.266 0.000 0.321 4 F C -0.459 175.291 175.800 -0.084 0.000 1.089 4 F CA -1.035 56.932 58.000 -0.056 0.000 0.926 4 F CB 2.254 41.226 39.000 -0.047 0.000 1.168 4 F HN 0.094 nan 8.300 nan 0.000 0.459 5 V N 2.553 122.519 119.914 0.087 0.000 2.483 5 V HA 0.365 4.388 4.120 -0.162 0.000 0.297 5 V C -0.533 175.549 176.094 -0.020 0.000 1.027 5 V CA -1.086 61.207 62.300 -0.011 0.000 0.855 5 V CB 1.718 33.529 31.823 -0.020 0.000 0.995 5 V HN 0.672 nan 8.190 nan 0.000 0.424 6 K N 3.123 123.455 120.400 -0.113 0.000 2.185 6 K HA 0.611 4.834 4.320 -0.162 0.000 0.269 6 K C 0.290 176.890 176.600 0.001 0.000 0.987 6 K CA -0.339 55.906 56.287 -0.070 0.000 0.865 6 K CB 1.524 33.943 32.500 -0.136 0.000 1.090 6 K HN 0.884 nan 8.250 nan 0.000 0.450 7 T N 0.595 115.166 114.554 0.029 0.000 2.847 7 T HA 0.227 4.480 4.350 -0.162 0.000 0.279 7 T C 1.384 176.122 174.700 0.065 0.000 0.984 7 T CA -0.740 61.386 62.100 0.043 0.000 0.988 7 T CB 0.609 69.494 68.868 0.029 0.000 1.040 7 T HN 0.582 nan 8.240 nan 0.000 0.528 8 L N 0.778 122.035 121.223 0.058 0.000 2.551 8 L HA 0.072 4.315 4.340 -0.162 0.000 0.228 8 L C 2.447 179.340 176.870 0.038 0.000 1.153 8 L CA 0.887 55.760 54.840 0.055 0.000 0.851 8 L CB -0.677 41.407 42.059 0.040 0.000 0.959 8 L HN 0.951 nan 8.230 nan 0.000 0.451 9 T N -4.108 110.465 114.554 0.032 0.000 3.122 9 T HA 0.310 4.562 4.350 -0.162 0.000 0.250 9 T C 1.395 176.109 174.700 0.023 0.000 1.067 9 T CA 0.351 62.465 62.100 0.023 0.000 0.966 9 T CB 0.595 69.473 68.868 0.017 0.000 1.002 9 T HN 0.398 nan 8.240 nan 0.000 0.542 10 G N 1.507 110.326 108.800 0.031 0.000 2.157 10 G HA2 -0.262 3.600 3.960 -0.162 0.000 0.248 10 G HA3 -0.262 3.600 3.960 -0.162 0.000 0.248 10 G C -0.032 174.878 174.900 0.017 0.000 0.979 10 G CA 0.110 45.226 45.100 0.027 0.000 0.650 10 G HN 0.781 nan 8.290 nan 0.000 0.529 11 K N 0.955 121.365 120.400 0.016 0.000 2.270 11 K HA 0.471 4.694 4.320 -0.162 0.000 0.276 11 K C -0.405 176.202 176.600 0.013 0.000 1.023 11 K CA 0.234 56.529 56.287 0.012 0.000 0.955 11 K CB 0.306 32.815 32.500 0.014 0.000 0.975 11 K HN 0.067 nan 8.250 nan 0.000 0.471 12 T N 5.033 119.595 114.554 0.012 0.000 2.770 12 T HA 0.387 4.640 4.350 -0.162 0.000 0.283 12 T C -0.029 174.709 174.700 0.063 0.000 0.988 12 T CA -0.558 61.559 62.100 0.028 0.000 0.957 12 T CB 0.421 69.282 68.868 -0.010 0.000 0.930 12 T HN 0.428 nan 8.240 nan 0.000 0.443 13 I N 2.805 123.422 120.570 0.079 0.000 2.353 13 I HA 0.290 4.363 4.170 -0.162 0.000 0.293 13 I C 0.593 176.787 176.117 0.130 0.000 0.992 13 I CA -0.510 60.834 61.300 0.074 0.000 1.268 13 I CB 1.363 39.381 38.000 0.031 0.000 1.387 13 I HN 0.468 nan 8.210 nan 0.000 0.478 14 T N 7.300 121.925 114.554 0.117 0.000 2.799 14 T HA 0.603 4.856 4.350 -0.162 0.000 0.286 14 T C -0.184 174.484 174.700 -0.053 0.000 0.973 14 T CA -0.430 61.712 62.100 0.070 0.000 1.035 14 T CB 0.719 69.676 68.868 0.149 0.000 0.932 14 T HN 0.271 nan 8.240 nan 0.000 0.469 15 L N 2.540 123.667 121.223 -0.159 0.000 2.354 15 L HA 0.554 4.797 4.340 -0.162 0.000 0.269 15 L C 0.040 176.811 176.870 -0.164 0.000 1.005 15 L CA -1.150 53.609 54.840 -0.134 0.000 0.819 15 L CB 1.775 43.759 42.059 -0.125 0.000 1.311 15 L HN 0.422 nan 8.230 nan 0.000 0.423 16 E N 3.002 123.136 120.200 -0.109 0.000 2.109 16 E HA 0.492 4.745 4.350 -0.162 0.000 0.278 16 E C -0.688 175.858 176.600 -0.090 0.000 0.954 16 E CA -0.213 56.127 56.400 -0.101 0.000 0.779 16 E CB 2.304 31.965 29.700 -0.066 0.000 1.093 16 E HN 0.421 nan 8.360 nan 0.000 0.401 17 V N -0.358 119.496 119.914 -0.100 0.000 3.167 17 V HA 0.643 4.666 4.120 -0.162 0.000 0.310 17 V C -0.560 175.490 176.094 -0.073 0.000 1.207 17 V CA -0.985 61.264 62.300 -0.085 0.000 1.059 17 V CB 2.737 34.498 31.823 -0.104 0.000 1.079 17 V HN 0.357 nan 8.190 nan 0.000 0.446 18 E N 0.580 120.744 120.200 -0.060 0.000 2.312 18 E HA 0.478 4.731 4.350 -0.162 0.000 0.267 18 E C -2.409 174.163 176.600 -0.047 0.000 0.894 18 E CA -1.987 54.383 56.400 -0.048 0.000 0.773 18 E CB 2.170 31.848 29.700 -0.036 0.000 1.241 18 E HN 0.470 nan 8.360 nan 0.000 0.432 19 P HA -0.166 nan 4.420 nan 0.000 0.217 19 P C 1.092 178.376 177.300 -0.027 0.000 1.148 19 P CA 1.479 64.558 63.100 -0.035 0.000 0.828 19 P CB 0.221 31.905 31.700 -0.026 0.000 0.783 20 S N -2.682 113.003 115.700 -0.024 0.000 2.607 20 S HA -0.001 4.372 4.470 -0.162 0.000 0.224 20 S C 0.639 175.228 174.600 -0.017 0.000 0.969 20 S CA -0.028 58.161 58.200 -0.019 0.000 0.927 20 S CB -0.900 62.290 63.200 -0.017 0.000 0.772 20 S HN 0.044 nan 8.310 nan 0.000 0.533 21 D N 3.718 124.104 120.400 -0.024 0.000 2.443 21 D HA 0.209 4.752 4.640 -0.162 0.000 0.239 21 D C 0.740 177.033 176.300 -0.011 0.000 1.136 21 D CA 0.555 54.541 54.000 -0.022 0.000 0.879 21 D CB 1.090 41.869 40.800 -0.035 0.000 1.195 21 D HN 0.477 nan 8.370 nan 0.000 0.443 22 T N -0.733 113.818 114.554 -0.005 0.000 2.849 22 T HA 0.168 4.421 4.350 -0.162 0.000 0.284 22 T C 1.773 176.479 174.700 0.009 0.000 1.004 22 T CA -0.894 61.212 62.100 0.010 0.000 1.021 22 T CB 0.747 69.621 68.868 0.011 0.000 1.013 22 T HN 0.110 nan 8.240 nan 0.000 0.527 23 I N 1.084 121.674 120.570 0.032 0.000 2.264 23 I HA -0.127 3.946 4.170 -0.162 0.000 0.248 23 I C 2.367 178.485 176.117 0.001 0.000 1.111 23 I CA 1.442 62.752 61.300 0.016 0.000 1.382 23 I CB -1.684 36.342 38.000 0.042 0.000 1.060 23 I HN 0.737 nan 8.210 nan 0.000 0.418 24 E N 1.005 121.210 120.200 0.009 0.000 2.077 24 E HA -0.186 4.067 4.350 -0.162 0.000 0.193 24 E C 1.939 178.535 176.600 -0.006 0.000 0.989 24 E CA 1.082 57.483 56.400 0.002 0.000 0.800 24 E CB -0.378 29.326 29.700 0.006 0.000 0.746 24 E HN 0.435 nan 8.360 nan 0.000 0.452 25 N N 0.291 118.986 118.700 -0.008 0.000 2.104 25 N HA -0.132 4.510 4.740 -0.162 0.000 0.190 25 N C 1.834 177.329 175.510 -0.023 0.000 1.024 25 N CA 1.161 54.202 53.050 -0.015 0.000 0.853 25 N CB -0.415 38.061 38.487 -0.018 0.000 1.008 25 N HN 0.055 nan 8.380 nan 0.000 0.424 26 V N 1.621 121.517 119.914 -0.029 0.000 2.343 26 V HA -0.198 3.825 4.120 -0.162 0.000 0.247 26 V C 2.143 178.217 176.094 -0.032 0.000 1.051 26 V CA 1.487 63.763 62.300 -0.041 0.000 1.036 26 V CB -0.388 31.402 31.823 -0.056 0.000 0.654 26 V HN 0.316 nan 8.190 nan 0.000 0.451 27 K N 0.418 120.804 120.400 -0.023 0.000 2.103 27 K HA -0.139 4.084 4.320 -0.162 0.000 0.207 27 K C 2.277 178.869 176.600 -0.014 0.000 1.048 27 K CA 1.483 57.761 56.287 -0.016 0.000 0.930 27 K CB -0.414 32.080 32.500 -0.009 0.000 0.716 27 K HN 0.486 nan 8.250 nan 0.000 0.444 28 A N 1.817 124.629 122.820 -0.014 0.000 1.930 28 A HA -0.177 4.046 4.320 -0.162 0.000 0.217 28 A C 1.837 179.412 177.584 -0.015 0.000 1.175 28 A CA 1.415 53.445 52.037 -0.012 0.000 0.627 28 A CB -0.226 18.767 19.000 -0.011 0.000 0.815 28 A HN 0.190 nan 8.150 nan 0.000 0.443 29 K N -0.399 119.988 120.400 -0.021 0.000 2.097 29 K HA 0.002 4.225 4.320 -0.162 0.000 0.205 29 K C 1.692 178.280 176.600 -0.021 0.000 1.050 29 K CA 1.350 57.622 56.287 -0.024 0.000 0.938 29 K CB -0.315 32.164 32.500 -0.035 0.000 0.718 29 K HN 0.528 nan 8.250 nan 0.000 0.442 30 I N 1.180 121.737 120.570 -0.020 0.000 2.252 30 I HA -0.297 3.776 4.170 -0.162 0.000 0.245 30 I C 2.787 178.899 176.117 -0.008 0.000 1.102 30 I CA 1.193 62.484 61.300 -0.014 0.000 1.385 30 I CB -0.228 37.764 38.000 -0.014 0.000 1.064 30 I HN 0.267 nan 8.210 nan 0.000 0.414 31 Q N 0.906 120.701 119.800 -0.008 0.000 2.135 31 Q HA -0.267 3.976 4.340 -0.162 0.000 0.204 31 Q C 1.631 177.628 176.000 -0.005 0.000 0.981 31 Q CA 1.902 57.702 55.803 -0.005 0.000 0.856 31 Q CB 0.038 28.773 28.738 -0.005 0.000 0.902 31 Q HN 0.437 nan 8.270 nan 0.000 0.425 32 D N 0.087 120.483 120.400 -0.007 0.000 2.178 32 D HA -0.135 4.408 4.640 -0.162 0.000 0.201 32 D C 1.567 177.864 176.300 -0.005 0.000 0.980 32 D CA 1.139 55.135 54.000 -0.007 0.000 0.842 32 D CB 0.084 40.878 40.800 -0.010 0.000 0.948 32 D HN 0.293 nan 8.370 nan 0.000 0.472 33 K N -0.023 120.374 120.400 -0.005 0.000 2.166 33 K HA 0.033 4.256 4.320 -0.162 0.000 0.201 33 K C 1.358 177.958 176.600 0.001 0.000 1.052 33 K CA 0.621 56.907 56.287 -0.002 0.000 0.969 33 K CB 0.476 32.975 32.500 -0.001 0.000 0.761 33 K HN 0.037 nan 8.250 nan 0.000 0.459 34 E N -0.862 119.339 120.200 0.001 0.000 2.514 34 E HA 0.090 4.343 4.350 -0.162 0.000 0.215 34 E C 0.980 177.582 176.600 0.002 0.000 0.946 34 E CA 0.485 56.887 56.400 0.003 0.000 1.038 34 E CB 1.304 31.007 29.700 0.004 0.000 1.069 34 E HN 0.414 nan 8.360 nan 0.000 0.503 35 G N 2.051 110.851 108.800 0.001 0.000 2.179 35 G HA2 -0.295 3.568 3.960 -0.162 0.000 0.260 35 G HA3 -0.295 3.568 3.960 -0.162 0.000 0.260 35 G C 0.380 175.281 174.900 0.001 0.000 0.977 35 G CA 0.364 45.465 45.100 0.001 0.000 0.641 35 G HN 0.259 nan 8.290 nan 0.000 0.533 36 I N 2.369 122.940 120.570 0.002 0.000 2.396 36 I HA 0.285 4.358 4.170 -0.162 0.000 0.289 36 I C -1.860 174.257 176.117 0.001 0.000 1.056 36 I CA -2.160 59.141 61.300 0.002 0.000 1.365 36 I CB 1.156 39.158 38.000 0.004 0.000 1.407 36 I HN -0.134 nan 8.210 nan 0.000 0.509 37 P HA 0.056 nan 4.420 nan 0.000 0.269 37 P C -2.004 175.297 177.300 0.001 0.000 1.209 37 P CA -0.889 62.211 63.100 0.001 0.000 0.776 37 P CB 0.204 31.905 31.700 0.002 0.000 0.876 38 P HA -0.214 nan 4.420 nan 0.000 0.217 38 P C 0.686 177.988 177.300 0.003 0.000 1.148 38 P CA 1.558 64.658 63.100 0.001 0.000 0.828 38 P CB -0.268 31.432 31.700 0.000 0.000 0.783 39 D N -1.381 119.021 120.400 0.004 0.000 2.378 39 D HA -0.134 4.408 4.640 -0.162 0.000 0.227 39 D C 1.334 177.638 176.300 0.006 0.000 1.012 39 D CA 0.787 54.790 54.000 0.005 0.000 0.905 39 D CB -0.975 39.828 40.800 0.005 0.000 0.895 39 D HN 0.256 nan 8.370 nan 0.000 0.532 40 Q N -0.619 119.185 119.800 0.005 0.000 2.219 40 Q HA 0.180 4.423 4.340 -0.162 0.000 0.209 40 Q C -0.132 175.872 176.000 0.007 0.000 0.854 40 Q CA -0.067 55.740 55.803 0.006 0.000 0.960 40 Q CB 0.609 29.351 28.738 0.006 0.000 1.116 40 Q HN 0.382 nan 8.270 nan 0.000 0.500 41 Q N 0.608 120.412 119.800 0.007 0.000 2.312 41 Q HA 0.487 4.729 4.340 -0.162 0.000 0.263 41 Q C -0.749 175.256 176.000 0.008 0.000 0.995 41 Q CA -0.414 55.394 55.803 0.007 0.000 0.853 41 Q CB 1.982 30.722 28.738 0.004 0.000 1.300 41 Q HN 0.009 nan 8.270 nan 0.000 0.448 42 R N 1.908 122.415 120.500 0.012 0.000 2.494 42 R HA 0.557 4.800 4.340 -0.162 0.000 0.305 42 R C -0.956 175.352 176.300 0.015 0.000 0.959 42 R CA -0.619 55.488 56.100 0.011 0.000 0.864 42 R CB 1.423 31.732 30.300 0.015 0.000 1.159 42 R HN 0.430 nan 8.270 nan 0.000 0.446 43 L N 4.289 125.514 121.223 0.003 0.000 2.322 43 L HA 0.550 4.792 4.340 -0.162 0.000 0.281 43 L C -0.532 176.346 176.870 0.014 0.000 1.014 43 L CA -0.954 53.890 54.840 0.008 0.000 0.815 43 L CB 1.494 43.537 42.059 -0.027 0.000 1.247 43 L HN 0.373 nan 8.230 nan 0.000 0.421 44 I N 3.125 123.741 120.570 0.077 0.000 2.474 44 I HA 0.494 4.567 4.170 -0.162 0.000 0.294 44 I C -0.819 175.425 176.117 0.211 0.000 1.005 44 I CA -0.572 60.783 61.300 0.093 0.000 1.113 44 I CB 1.686 39.731 38.000 0.076 0.000 1.289 44 I HN 0.409 nan 8.210 nan 0.000 0.436 45 F N 4.405 124.336 119.950 -0.031 0.000 2.622 45 F HA 0.609 4.997 4.527 -0.231 0.000 0.318 45 F C 0.397 176.195 175.800 -0.005 0.000 1.135 45 F CA -0.363 57.637 58.000 0.000 0.000 1.015 45 F CB 1.678 40.638 39.000 -0.066 0.000 1.275 45 F HN 0.740 nan 8.300 nan 0.000 0.457 46 A N 3.673 126.043 122.820 -0.749 0.000 2.745 46 A HA 0.183 4.405 4.320 -0.162 0.000 0.296 46 A C 1.742 179.192 177.584 -0.222 0.000 1.500 46 A CA 1.701 53.383 52.037 -0.591 0.000 0.766 46 A CB -2.176 16.371 19.000 -0.755 0.000 1.030 46 A HN 2.833 nan 8.150 nan 0.000 0.489 47 G N -2.160 106.552 108.800 -0.146 0.000 2.199 47 G HA2 -0.265 3.598 3.960 -0.162 0.000 0.254 47 G HA3 -0.265 3.598 3.960 -0.162 0.000 0.254 47 G C 0.082 174.965 174.900 -0.028 0.000 0.982 47 G CA 1.046 46.101 45.100 -0.075 0.000 0.632 47 G HN 1.208 nan 8.290 nan 0.000 0.529 48 K N 0.268 120.663 120.400 -0.009 0.000 2.207 48 K HA 0.491 4.714 4.320 -0.162 0.000 0.255 48 K C -0.042 176.553 176.600 -0.008 0.000 0.941 48 K CA -0.686 55.614 56.287 0.021 0.000 0.825 48 K CB 1.902 34.451 32.500 0.082 0.000 1.119 48 K HN 0.222 nan 8.250 nan 0.000 0.430 49 Q N 3.545 123.346 119.800 0.002 0.000 2.293 49 Q HA 0.176 4.419 4.340 -0.162 0.000 0.263 49 Q C -0.856 175.114 176.000 -0.049 0.000 1.002 49 Q CA -0.325 55.469 55.803 -0.014 0.000 0.910 49 Q CB 0.502 29.247 28.738 0.011 0.000 1.185 49 Q HN 0.463 nan 8.270 nan 0.000 0.401 50 L N 3.895 125.036 121.223 -0.137 0.000 2.380 50 L HA 0.248 4.491 4.340 -0.162 0.000 0.273 50 L C 0.136 177.002 176.870 -0.006 0.000 1.138 50 L CA -0.077 54.605 54.840 -0.262 0.000 0.832 50 L CB 0.792 42.622 42.059 -0.382 0.000 1.124 50 L HN 0.636 nan 8.230 nan 0.000 0.454 51 E N 2.015 122.320 120.200 0.175 0.000 2.227 51 E HA 0.142 4.395 4.350 -0.162 0.000 0.282 51 E C -1.009 175.672 176.600 0.134 0.000 1.015 51 E CA -0.869 55.625 56.400 0.157 0.000 0.823 51 E CB 1.182 30.992 29.700 0.183 0.000 1.081 51 E HN 0.422 nan 8.360 nan 0.000 0.396 52 D N 1.221 121.666 120.400 0.075 0.000 2.449 52 D HA 0.115 4.658 4.640 -0.162 0.000 0.236 52 D C 1.242 177.576 176.300 0.057 0.000 1.149 52 D CA 1.115 55.149 54.000 0.056 0.000 0.878 52 D CB 1.048 41.868 40.800 0.033 0.000 1.198 52 D HN 0.775 nan 8.370 nan 0.000 0.446 53 G N 1.162 109.989 108.800 0.045 0.000 2.234 53 G HA2 -0.239 3.623 3.960 -0.162 0.000 0.235 53 G HA3 -0.239 3.623 3.960 -0.162 0.000 0.235 53 G C 0.463 175.382 174.900 0.031 0.000 0.997 53 G CA -0.254 44.865 45.100 0.031 0.000 0.623 53 G HN 0.437 nan 8.290 nan 0.000 0.514 54 R N 1.092 121.630 120.500 0.063 0.000 2.549 54 R HA 0.673 4.916 4.340 -0.162 0.000 0.267 54 R C 0.742 177.083 176.300 0.069 0.000 1.045 54 R CA 0.373 56.500 56.100 0.046 0.000 1.115 54 R CB 0.343 30.685 30.300 0.070 0.000 1.121 54 R HN 0.540 nan 8.270 nan 0.000 0.543 55 T N -2.665 111.909 114.554 0.033 0.000 2.936 55 T HA 0.346 4.599 4.350 -0.162 0.000 0.282 55 T C 1.755 176.508 174.700 0.088 0.000 1.003 55 T CA -0.898 61.226 62.100 0.039 0.000 1.005 55 T CB 0.816 69.684 68.868 0.001 0.000 1.097 55 T HN 0.399 nan 8.240 nan 0.000 0.532 56 L N 1.062 122.311 121.223 0.042 0.000 2.042 56 L HA -0.144 4.099 4.340 -0.162 0.000 0.210 56 L C 3.158 180.043 176.870 0.026 0.000 1.076 56 L CA 1.912 56.761 54.840 0.016 0.000 0.749 56 L CB -0.857 41.165 42.059 -0.061 0.000 0.893 56 L HN 0.956 nan 8.230 nan 0.000 0.432 57 S N -1.255 114.447 115.700 0.003 0.000 2.399 57 S HA -0.186 4.186 4.470 -0.162 0.000 0.231 57 S C 1.545 176.137 174.600 -0.012 0.000 1.022 57 S CA 1.171 59.368 58.200 -0.003 0.000 0.983 57 S CB -0.420 62.772 63.200 -0.013 0.000 0.803 57 S HN 0.369 nan 8.310 nan 0.000 0.480 58 D N 0.848 121.218 120.400 -0.050 0.000 2.182 58 D HA -0.069 4.473 4.640 -0.162 0.000 0.201 58 D C 0.992 177.160 176.300 -0.220 0.000 0.986 58 D CA 1.151 55.053 54.000 -0.165 0.000 0.847 58 D CB -0.333 40.305 40.800 -0.271 0.000 0.942 58 D HN 0.638 nan 8.370 nan 0.000 0.467 59 Y N -0.308 120.001 120.300 0.015 0.000 2.457 59 Y HA 0.108 4.572 4.550 -0.142 0.000 0.263 59 Y C 0.420 176.379 175.900 0.099 0.000 1.164 59 Y CA -0.275 57.863 58.100 0.063 0.000 1.274 59 Y CB -0.080 38.412 38.460 0.054 0.000 1.097 59 Y HN -0.162 nan 8.280 nan 0.000 0.523 60 N N 0.876 119.666 118.700 0.150 0.000 2.740 60 N HA -0.216 4.427 4.740 -0.162 0.000 0.248 60 N C -1.038 174.550 175.510 0.130 0.000 1.062 60 N CA 0.165 53.293 53.050 0.130 0.000 0.704 60 N CB -1.044 37.529 38.487 0.143 0.000 0.968 60 N HN 0.272 nan 8.380 nan 0.000 0.547 61 I N 1.161 121.724 120.570 -0.012 0.000 2.308 61 I HA 0.078 4.151 4.170 -0.162 0.000 0.293 61 I C 0.616 176.673 176.117 -0.101 0.000 1.078 61 I CA -0.317 60.848 61.300 -0.224 0.000 1.292 61 I CB 0.661 38.357 38.000 -0.507 0.000 1.423 61 I HN 0.155 nan 8.210 nan 0.000 0.493 62 Q N 6.000 125.788 119.800 -0.021 0.000 2.166 62 Q HA 0.399 4.642 4.340 -0.162 0.000 0.226 62 Q C -0.034 175.955 176.000 -0.019 0.000 0.989 62 Q CA -0.841 54.961 55.803 -0.001 0.000 0.966 62 Q CB 0.727 29.493 28.738 0.047 0.000 1.173 62 Q HN 0.574 nan 8.270 nan 0.000 0.509 63 R N 0.973 121.466 120.500 -0.012 0.000 2.638 63 R HA -0.056 4.187 4.340 -0.162 0.000 0.268 63 R C -0.302 176.010 176.300 0.020 0.000 1.006 63 R CA 0.251 56.338 56.100 -0.023 0.000 1.088 63 R CB 0.136 30.431 30.300 -0.010 0.000 0.950 63 R HN 0.583 nan 8.270 nan 0.000 0.419 64 E N -1.017 119.182 120.200 -0.002 0.000 3.916 64 E HA -0.182 4.071 4.350 -0.162 0.000 0.331 64 E C -0.626 176.117 176.600 0.237 0.000 0.729 64 E CA 1.291 57.790 56.400 0.165 0.000 1.222 64 E CB -1.686 28.153 29.700 0.232 0.000 1.633 64 E HN 0.761 nan 8.360 nan 0.000 0.437 65 S N 0.830 116.599 115.700 0.116 0.000 2.573 65 S HA 0.212 4.585 4.470 -0.162 0.000 0.277 65 S C 0.434 175.166 174.600 0.220 0.000 1.346 65 S CA 0.395 58.707 58.200 0.188 0.000 1.034 65 S CB 0.947 64.174 63.200 0.045 0.000 0.879 65 S HN 0.177 nan 8.310 nan 0.000 0.528 66 T N 3.594 118.317 114.554 0.282 0.000 2.770 66 T HA 0.481 4.733 4.350 -0.162 0.000 0.283 66 T C -0.142 174.659 174.700 0.167 0.000 0.988 66 T CA -0.504 61.706 62.100 0.184 0.000 0.957 66 T CB 0.293 69.226 68.868 0.109 0.000 0.930 66 T HN 0.325 nan 8.240 nan 0.000 0.443 67 L N 3.116 124.354 121.223 0.025 0.000 2.375 67 L HA 0.556 4.798 4.340 -0.162 0.000 0.268 67 L C 0.301 177.047 176.870 -0.207 0.000 1.058 67 L CA -1.169 53.696 54.840 0.040 0.000 0.803 67 L CB 0.844 42.897 42.059 -0.010 0.000 1.212 67 L HN 0.537 nan 8.230 nan 0.000 0.451 68 H N 2.123 121.246 119.070 0.087 0.000 2.481 68 H HA 0.328 4.977 4.556 0.154 0.000 0.333 68 H C -0.964 174.383 175.328 0.032 0.000 1.066 68 H CA -0.757 55.323 56.048 0.053 0.000 1.209 68 H CB 2.720 32.506 29.762 0.041 0.000 1.445 68 H HN 0.236 nan 8.280 nan 0.000 0.488 69 L N 4.551 125.831 121.223 0.094 0.000 2.264 69 L HA 0.297 4.539 4.340 -0.162 0.000 0.289 69 L C -0.963 175.946 176.870 0.064 0.000 1.044 69 L CA -0.411 54.464 54.840 0.059 0.000 0.807 69 L CB 0.820 42.896 42.059 0.029 0.000 1.192 69 L HN 0.296 nan 8.230 nan 0.000 0.425 70 V N 6.470 126.414 119.914 0.050 0.000 2.448 70 V HA 0.428 4.450 4.120 -0.162 0.000 0.295 70 V C 0.201 176.310 176.094 0.025 0.000 1.025 70 V CA -0.704 61.619 62.300 0.038 0.000 0.859 70 V CB 1.667 33.511 31.823 0.034 0.000 0.988 70 V HN 0.644 nan 8.190 nan 0.000 0.431 71 L N 5.542 126.777 121.223 0.020 0.000 2.399 71 L HA 0.698 4.941 4.340 -0.162 0.000 0.266 71 L C 0.377 177.255 176.870 0.012 0.000 1.114 71 L CA -0.453 54.396 54.840 0.015 0.000 0.804 71 L CB 1.049 43.116 42.059 0.013 0.000 1.146 71 L HN 0.778 nan 8.230 nan 0.000 0.451 72 R N 1.057 121.563 120.500 0.010 0.000 2.855 72 R HA 0.684 4.926 4.340 -0.162 0.000 0.266 72 R C -1.631 174.674 176.300 0.008 0.000 1.034 72 R CA -1.110 54.995 56.100 0.009 0.000 0.944 72 R CB 0.956 31.262 30.300 0.009 0.000 1.219 72 R HN 0.134 nan 8.270 nan 0.000 0.474 73 L N 1.639 122.866 121.223 0.007 0.000 2.426 73 L HA 0.321 4.564 4.340 -0.162 0.000 0.271 73 L C 0.876 177.749 176.870 0.006 0.000 1.169 73 L CA -0.018 54.826 54.840 0.006 0.000 0.836 73 L CB 0.475 42.537 42.059 0.005 0.000 1.112 73 L HN 0.603 nan 8.230 nan 0.000 0.465 74 R N 1.382 121.886 120.500 0.006 0.000 2.502 74 R HA 0.208 4.451 4.340 -0.162 0.000 0.292 74 R C 0.215 176.518 176.300 0.006 0.000 0.998 74 R CA 0.131 56.234 56.100 0.006 0.000 1.056 74 R CB 0.191 30.494 30.300 0.005 0.000 0.939 74 R HN 0.849 nan 8.270 nan 0.000 0.411 75 G N 2.386 111.189 108.800 0.006 0.000 2.441 75 G HA2 0.342 4.204 3.960 -0.162 0.000 0.243 75 G HA3 0.342 4.204 3.960 -0.162 0.000 0.243 75 G C -0.003 174.900 174.900 0.006 0.000 1.281 75 G CA -0.202 44.902 45.100 0.006 0.000 0.854 75 G HN 0.783 nan 8.290 nan 0.000 0.560 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 3.863 3.960 -0.162 0.000 0.244 76 G HA3 0.000 3.863 3.960 -0.162 0.000 0.244 76 G CA 0.000 45.103 45.100 0.005 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925