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 2d3g_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 0.000 176.220 176.300 -0.133 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 3.220 122.917 119.800 -0.173 0.000 2.288 2 Q HA 0.730 5.070 4.340 -0.000 0.000 0.254 2 Q C -0.578 175.163 176.000 -0.431 0.000 0.932 2 Q CA -0.396 55.234 55.803 -0.288 0.000 0.902 2 Q CB 1.938 30.496 28.738 -0.300 0.000 1.203 2 Q HN 0.693 nan 8.270 nan 0.000 0.415 3 I N -1.991 118.284 120.570 -0.490 0.000 3.002 3 I HA 0.635 4.805 4.170 -0.000 0.000 0.310 3 I C -1.156 174.528 176.117 -0.721 0.000 1.087 3 I CA -1.209 59.753 61.300 -0.564 0.000 1.017 3 I CB 1.562 39.395 38.000 -0.277 0.000 1.226 3 I HN 0.261 nan 8.210 nan 0.000 0.443 4 F N 2.297 122.223 119.950 -0.039 0.000 2.492 4 F HA 0.723 5.250 4.527 0.000 0.000 0.327 4 F C -0.198 175.565 175.800 -0.062 0.000 1.079 4 F CA -1.014 56.960 58.000 -0.044 0.000 0.967 4 F CB 2.050 41.027 39.000 -0.038 0.000 1.169 4 F HN 0.106 nan 8.300 nan 0.000 0.472 5 V N 2.791 122.775 119.914 0.118 0.000 2.443 5 V HA 0.413 4.533 4.120 -0.000 0.000 0.293 5 V C -0.625 175.462 176.094 -0.012 0.000 1.021 5 V CA -1.084 61.228 62.300 0.020 0.000 0.848 5 V CB 1.596 33.420 31.823 0.000 0.000 0.998 5 V HN 0.759 nan 8.190 nan 0.000 0.424 6 K N 2.160 122.494 120.400 -0.109 0.000 2.203 6 K HA 0.852 5.172 4.320 -0.000 0.000 0.251 6 K C -0.152 176.397 176.600 -0.084 0.000 0.944 6 K CA -0.562 55.652 56.287 -0.122 0.000 0.829 6 K CB 2.197 34.577 32.500 -0.200 0.000 1.125 6 K HN 0.610 nan 8.250 nan 0.000 0.430 7 T N -1.119 113.422 114.554 -0.022 0.000 2.923 7 T HA 0.287 4.637 4.350 -0.000 0.000 0.281 7 T C 1.150 175.881 174.700 0.051 0.000 0.995 7 T CA -1.066 61.048 62.100 0.025 0.000 0.985 7 T CB 0.562 69.442 68.868 0.019 0.000 1.114 7 T HN 0.582 nan 8.240 nan 0.000 0.548 8 L N 0.630 121.893 121.223 0.067 0.000 2.395 8 L HA 0.052 4.392 4.340 -0.000 0.000 0.218 8 L C 2.833 179.726 176.870 0.037 0.000 1.130 8 L CA 1.107 55.986 54.840 0.065 0.000 0.826 8 L CB -0.734 41.357 42.059 0.054 0.000 0.941 8 L HN 0.978 nan 8.230 nan 0.000 0.451 9 T N -3.847 110.723 114.554 0.026 0.000 3.118 9 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 9 T C 1.537 176.243 174.700 0.010 0.000 1.139 9 T CA 0.672 62.781 62.100 0.016 0.000 1.085 9 T CB 0.337 69.212 68.868 0.012 0.000 0.934 9 T HN 0.476 nan 8.240 nan 0.000 0.518 10 G N 1.079 109.886 108.800 0.011 0.000 2.213 10 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 10 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 10 G C 0.029 174.923 174.900 -0.010 0.000 0.992 10 G CA 0.011 45.111 45.100 0.001 0.000 0.632 10 G HN 0.786 nan 8.290 nan 0.000 0.511 11 K N 1.293 121.690 120.400 -0.005 0.000 2.448 11 K HA 0.428 4.748 4.320 -0.000 0.000 0.278 11 K C -0.588 176.005 176.600 -0.012 0.000 1.009 11 K CA 0.837 57.121 56.287 -0.006 0.000 0.995 11 K CB 0.184 32.685 32.500 0.001 0.000 0.917 11 K HN 0.083 nan 8.250 nan 0.000 0.481 12 T N 5.533 120.082 114.554 -0.009 0.000 2.847 12 T HA 0.352 4.702 4.350 -0.000 0.000 0.291 12 T C -0.377 174.350 174.700 0.045 0.000 0.998 12 T CA -0.692 61.410 62.100 0.002 0.000 0.967 12 T CB 0.288 69.132 68.868 -0.041 0.000 0.954 12 T HN 0.606 nan 8.240 nan 0.000 0.441 13 I N 0.352 120.962 120.570 0.066 0.000 2.707 13 I HA 0.810 4.980 4.170 -0.000 0.000 0.309 13 I C -0.263 175.932 176.117 0.131 0.000 1.001 13 I CA -0.586 60.760 61.300 0.076 0.000 1.129 13 I CB 1.924 39.945 38.000 0.036 0.000 1.308 13 I HN 0.302 nan 8.210 nan 0.000 0.466 14 T N 5.701 120.315 114.554 0.100 0.000 2.824 14 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 14 T C -0.314 174.363 174.700 -0.039 0.000 0.995 14 T CA -0.431 61.696 62.100 0.044 0.000 1.009 14 T CB 1.126 70.043 68.868 0.081 0.000 0.955 14 T HN 0.398 nan 8.240 nan 0.000 0.452 15 L N 2.083 123.239 121.223 -0.111 0.000 2.354 15 L HA 0.623 4.963 4.340 -0.000 0.000 0.264 15 L C -0.305 176.489 176.870 -0.127 0.000 1.008 15 L CA -1.163 53.619 54.840 -0.096 0.000 0.819 15 L CB 2.267 44.274 42.059 -0.087 0.000 1.339 15 L HN 0.470 nan 8.230 nan 0.000 0.420 16 E N 1.973 122.119 120.200 -0.090 0.000 2.109 16 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 16 E C -1.089 175.464 176.600 -0.077 0.000 0.954 16 E CA -0.453 55.895 56.400 -0.087 0.000 0.779 16 E CB 1.369 31.032 29.700 -0.062 0.000 1.093 16 E HN 0.376 nan 8.360 nan 0.000 0.401 17 V N 0.905 120.767 119.914 -0.087 0.000 3.160 17 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 17 V C -0.831 175.224 176.094 -0.066 0.000 1.181 17 V CA -0.934 61.321 62.300 -0.075 0.000 1.047 17 V CB 2.223 33.992 31.823 -0.088 0.000 1.068 17 V HN 0.508 nan 8.190 nan 0.000 0.441 18 E N 1.107 121.276 120.200 -0.053 0.000 2.277 18 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 18 E C -2.365 174.210 176.600 -0.041 0.000 0.901 18 E CA -2.214 54.160 56.400 -0.044 0.000 0.782 18 E CB 1.946 31.627 29.700 -0.032 0.000 1.228 18 E HN 0.465 nan 8.360 nan 0.000 0.424 19 P HA -0.165 nan 4.420 nan 0.000 0.217 19 P C 1.027 178.316 177.300 -0.018 0.000 1.148 19 P CA 1.553 64.635 63.100 -0.029 0.000 0.828 19 P CB 0.255 31.940 31.700 -0.024 0.000 0.783 20 S N -2.945 112.745 115.700 -0.017 0.000 2.593 20 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 20 S C 0.573 175.168 174.600 -0.008 0.000 0.966 20 S CA -0.232 57.962 58.200 -0.010 0.000 0.914 20 S CB -0.776 62.418 63.200 -0.011 0.000 0.776 20 S HN 0.007 nan 8.310 nan 0.000 0.523 21 D N 3.985 124.377 120.400 -0.013 0.000 2.455 21 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 21 D C 0.734 177.034 176.300 0.001 0.000 1.138 21 D CA 0.554 54.546 54.000 -0.012 0.000 0.877 21 D CB 1.211 41.997 40.800 -0.024 0.000 1.187 21 D HN 0.483 nan 8.370 nan 0.000 0.451 22 T N -0.595 113.963 114.554 0.006 0.000 2.828 22 T HA 0.155 4.505 4.350 -0.000 0.000 0.290 22 T C 1.821 176.532 174.700 0.018 0.000 1.019 22 T CA -0.900 61.213 62.100 0.022 0.000 1.031 22 T CB 0.787 69.666 68.868 0.019 0.000 1.001 22 T HN 0.106 nan 8.240 nan 0.000 0.531 23 I N 1.659 122.250 120.570 0.036 0.000 2.208 23 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 23 I C 2.759 178.878 176.117 0.003 0.000 1.097 23 I CA 1.553 62.862 61.300 0.014 0.000 1.363 23 I CB -1.497 36.520 38.000 0.029 0.000 1.051 23 I HN 0.880 nan 8.210 nan 0.000 0.413 24 E N 1.284 121.490 120.200 0.011 0.000 2.153 24 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 24 E C 1.560 178.159 176.600 -0.002 0.000 0.988 24 E CA 1.447 57.849 56.400 0.005 0.000 0.811 24 E CB -1.105 28.601 29.700 0.009 0.000 0.746 24 E HN 0.622 nan 8.360 nan 0.000 0.466 25 N N 0.768 119.466 118.700 -0.003 0.000 2.120 25 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 25 N C 2.055 177.555 175.510 -0.016 0.000 1.024 25 N CA 1.492 54.537 53.050 -0.009 0.000 0.852 25 N CB 0.005 38.485 38.487 -0.010 0.000 1.003 25 N HN -0.013 nan 8.380 nan 0.000 0.424 26 V N 1.633 121.535 119.914 -0.021 0.000 2.343 26 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 26 V C 2.002 178.081 176.094 -0.026 0.000 1.051 26 V CA 1.589 63.870 62.300 -0.032 0.000 1.036 26 V CB -0.405 31.391 31.823 -0.045 0.000 0.654 26 V HN 0.267 nan 8.190 nan 0.000 0.451 27 K N 0.472 120.860 120.400 -0.018 0.000 2.097 27 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 27 K C 2.298 178.891 176.600 -0.011 0.000 1.049 27 K CA 1.448 57.727 56.287 -0.013 0.000 0.933 27 K CB -0.434 32.061 32.500 -0.008 0.000 0.717 27 K HN 0.475 nan 8.250 nan 0.000 0.442 28 A N 1.816 124.630 122.820 -0.010 0.000 1.972 28 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 28 A C 1.805 179.382 177.584 -0.012 0.000 1.169 28 A CA 1.514 53.545 52.037 -0.009 0.000 0.635 28 A CB -0.252 18.743 19.000 -0.008 0.000 0.810 28 A HN 0.210 nan 8.150 nan 0.000 0.446 29 K N -0.473 119.917 120.400 -0.017 0.000 2.155 29 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 29 K C 1.669 178.259 176.600 -0.017 0.000 1.052 29 K CA 1.235 57.510 56.287 -0.020 0.000 0.948 29 K CB -0.271 32.213 32.500 -0.028 0.000 0.728 29 K HN 0.522 nan 8.250 nan 0.000 0.448 30 I N 1.289 121.850 120.570 -0.016 0.000 2.315 30 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 30 I C 2.810 178.923 176.117 -0.008 0.000 1.117 30 I CA 1.187 62.480 61.300 -0.012 0.000 1.404 30 I CB -0.204 37.789 38.000 -0.011 0.000 1.071 30 I HN 0.273 nan 8.210 nan 0.000 0.419 31 Q N 0.944 120.740 119.800 -0.007 0.000 2.084 31 Q HA -0.295 4.045 4.340 -0.000 0.000 0.202 31 Q C 1.811 177.808 176.000 -0.005 0.000 0.978 31 Q CA 2.192 57.992 55.803 -0.005 0.000 0.844 31 Q CB -0.057 28.679 28.738 -0.004 0.000 0.898 31 Q HN 0.386 nan 8.270 nan 0.000 0.426 32 D N -0.024 120.372 120.400 -0.007 0.000 2.178 32 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 32 D C 1.727 178.024 176.300 -0.006 0.000 0.980 32 D CA 1.231 55.227 54.000 -0.007 0.000 0.842 32 D CB 0.105 40.899 40.800 -0.009 0.000 0.948 32 D HN 0.197 nan 8.370 nan 0.000 0.472 33 K N -0.705 119.691 120.400 -0.006 0.000 2.202 33 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 33 K C 1.286 177.884 176.600 -0.002 0.000 1.051 33 K CA 0.573 56.857 56.287 -0.005 0.000 0.977 33 K CB 0.410 32.907 32.500 -0.006 0.000 0.792 33 K HN -0.049 nan 8.250 nan 0.000 0.469 34 E N -1.050 119.149 120.200 -0.002 0.000 2.490 34 E HA 0.105 4.455 4.350 -0.000 0.000 0.209 34 E C 0.756 177.356 176.600 0.000 0.000 0.971 34 E CA 0.699 57.100 56.400 0.000 0.000 0.988 34 E CB 1.388 31.088 29.700 0.001 0.000 1.029 34 E HN 0.487 nan 8.360 nan 0.000 0.496 35 G N 2.158 110.958 108.800 -0.001 0.000 2.143 35 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 35 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 35 G C 0.323 175.224 174.900 0.000 0.000 0.981 35 G CA 0.253 45.353 45.100 -0.000 0.000 0.665 35 G HN 0.250 nan 8.290 nan 0.000 0.528 36 I N 1.981 122.551 120.570 0.000 0.000 2.337 36 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 36 I C -1.854 174.263 176.117 0.001 0.000 1.046 36 I CA -2.188 59.113 61.300 0.001 0.000 1.324 36 I CB 1.127 39.128 38.000 0.002 0.000 1.409 36 I HN -0.125 nan 8.210 nan 0.000 0.494 37 P HA 0.099 nan 4.420 nan 0.000 0.269 37 P C -2.047 175.254 177.300 0.001 0.000 1.209 37 P CA -1.077 62.024 63.100 0.001 0.000 0.776 37 P CB 0.171 31.872 31.700 0.002 0.000 0.876 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 0.817 178.119 177.300 0.003 0.000 1.150 38 P CA 1.567 64.668 63.100 0.001 0.000 0.843 38 P CB -0.304 31.397 31.700 0.001 0.000 0.787 39 D N -0.916 119.486 120.400 0.004 0.000 2.392 39 D HA -0.160 4.480 4.640 -0.000 0.000 0.228 39 D C 1.369 177.672 176.300 0.005 0.000 1.003 39 D CA 0.876 54.879 54.000 0.005 0.000 0.917 39 D CB -0.975 39.828 40.800 0.005 0.000 0.890 39 D HN 0.287 nan 8.370 nan 0.000 0.532 40 Q N -0.701 119.102 119.800 0.005 0.000 2.282 40 Q HA 0.148 4.488 4.340 -0.000 0.000 0.206 40 Q C 0.043 176.047 176.000 0.007 0.000 0.878 40 Q CA 0.006 55.812 55.803 0.006 0.000 0.944 40 Q CB 0.590 29.331 28.738 0.005 0.000 1.100 40 Q HN 0.392 nan 8.270 nan 0.000 0.509 41 Q N 0.791 120.594 119.800 0.006 0.000 2.293 41 Q HA 0.449 4.789 4.340 -0.000 0.000 0.261 41 Q C -0.776 175.228 176.000 0.007 0.000 0.960 41 Q CA -0.287 55.520 55.803 0.006 0.000 0.882 41 Q CB 1.716 30.456 28.738 0.002 0.000 1.275 41 Q HN -0.010 nan 8.270 nan 0.000 0.445 42 R N 2.375 122.881 120.500 0.011 0.000 2.439 42 R HA 0.494 4.834 4.340 -0.000 0.000 0.310 42 R C -0.963 175.346 176.300 0.014 0.000 0.955 42 R CA -0.507 55.599 56.100 0.011 0.000 0.853 42 R CB 1.288 31.596 30.300 0.014 0.000 1.171 42 R HN 0.428 nan 8.270 nan 0.000 0.449 43 L N 4.690 125.913 121.223 0.001 0.000 2.317 43 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 43 L C -0.333 176.536 176.870 -0.001 0.000 1.024 43 L CA -0.729 54.112 54.840 0.001 0.000 0.810 43 L CB 1.503 43.542 42.059 -0.033 0.000 1.240 43 L HN 0.481 nan 8.230 nan 0.000 0.427 44 I N 2.662 123.266 120.570 0.057 0.000 2.582 44 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 44 I C -1.275 174.958 176.117 0.194 0.000 1.066 44 I CA -0.509 60.836 61.300 0.076 0.000 1.053 44 I CB 2.453 40.499 38.000 0.076 0.000 1.241 44 I HN 0.357 nan 8.210 nan 0.000 0.421 45 F N 4.967 124.886 119.950 -0.051 0.000 2.615 45 F HA 0.610 5.137 4.527 -0.000 0.000 0.312 45 F C 0.357 176.160 175.800 0.004 0.000 1.119 45 F CA -0.433 57.561 58.000 -0.010 0.000 0.979 45 F CB 1.885 40.850 39.000 -0.060 0.000 1.266 45 F HN 0.630 nan 8.300 nan 0.000 0.444 46 A N 3.450 125.863 122.820 -0.678 0.000 2.704 46 A HA 0.168 4.488 4.320 -0.000 0.000 0.299 46 A C 1.599 179.072 177.584 -0.185 0.000 1.507 46 A CA 1.693 53.424 52.037 -0.509 0.000 0.776 46 A CB -2.214 16.435 19.000 -0.586 0.000 1.027 46 A HN 2.779 nan 8.150 nan 0.000 0.475 47 G N -2.121 106.600 108.800 -0.133 0.000 2.148 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 47 G C -0.033 174.857 174.900 -0.018 0.000 0.981 47 G CA 1.109 46.167 45.100 -0.070 0.000 0.670 47 G HN 1.285 nan 8.290 nan 0.000 0.528 48 K N -0.228 120.177 120.400 0.008 0.000 2.316 48 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 48 K C -0.094 176.514 176.600 0.013 0.000 0.934 48 K CA -0.796 55.520 56.287 0.048 0.000 0.802 48 K CB 2.009 34.597 32.500 0.147 0.000 1.171 48 K HN 0.195 nan 8.250 nan 0.000 0.426 49 Q N 3.456 123.266 119.800 0.017 0.000 2.293 49 Q HA 0.179 4.519 4.340 -0.000 0.000 0.263 49 Q C -0.772 175.209 176.000 -0.031 0.000 1.002 49 Q CA -0.383 55.417 55.803 -0.006 0.000 0.910 49 Q CB 0.519 29.264 28.738 0.012 0.000 1.185 49 Q HN 0.482 nan 8.270 nan 0.000 0.401 50 L N 4.003 125.144 121.223 -0.136 0.000 2.410 50 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 50 L C 0.145 177.005 176.870 -0.018 0.000 1.152 50 L CA 0.270 54.950 54.840 -0.266 0.000 0.855 50 L CB 0.429 42.247 42.059 -0.401 0.000 1.129 50 L HN 0.634 nan 8.230 nan 0.000 0.463 51 E N 2.050 122.336 120.200 0.144 0.000 2.175 51 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 51 E C -1.042 175.632 176.600 0.124 0.000 0.969 51 E CA -0.938 55.545 56.400 0.137 0.000 0.796 51 E CB 1.445 31.243 29.700 0.164 0.000 1.104 51 E HN 0.435 nan 8.360 nan 0.000 0.395 52 D N 0.841 121.284 120.400 0.070 0.000 2.419 52 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 52 D C 1.245 177.580 176.300 0.059 0.000 1.165 52 D CA 1.295 55.329 54.000 0.056 0.000 0.882 52 D CB 0.958 41.779 40.800 0.034 0.000 1.201 52 D HN 0.759 nan 8.370 nan 0.000 0.443 53 G N 1.215 110.044 108.800 0.049 0.000 2.234 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 53 G C 0.421 175.345 174.900 0.039 0.000 0.997 53 G CA -0.109 45.013 45.100 0.036 0.000 0.623 53 G HN 0.510 nan 8.290 nan 0.000 0.514 54 R N 0.748 121.292 120.500 0.072 0.000 2.674 54 R HA 0.653 4.993 4.340 -0.000 0.000 0.266 54 R C 0.576 176.933 176.300 0.096 0.000 1.016 54 R CA 0.086 56.227 56.100 0.069 0.000 1.062 54 R CB 1.033 31.387 30.300 0.091 0.000 1.142 54 R HN 0.353 nan 8.270 nan 0.000 0.517 55 T N -2.051 112.541 114.554 0.064 0.000 2.936 55 T HA 0.290 4.640 4.350 -0.000 0.000 0.282 55 T C 1.534 176.312 174.700 0.129 0.000 1.003 55 T CA -0.927 61.213 62.100 0.067 0.000 1.005 55 T CB 0.765 69.646 68.868 0.021 0.000 1.097 55 T HN 0.410 nan 8.240 nan 0.000 0.532 56 L N 0.948 122.215 121.223 0.073 0.000 2.042 56 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 56 L C 3.154 180.056 176.870 0.055 0.000 1.076 56 L CA 1.831 56.701 54.840 0.049 0.000 0.749 56 L CB -0.807 41.227 42.059 -0.041 0.000 0.893 56 L HN 0.959 nan 8.230 nan 0.000 0.432 57 S N -1.212 114.501 115.700 0.022 0.000 2.399 57 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 57 S C 1.520 176.122 174.600 0.004 0.000 1.022 57 S CA 1.193 59.398 58.200 0.009 0.000 0.983 57 S CB -0.408 62.790 63.200 -0.005 0.000 0.803 57 S HN 0.368 nan 8.310 nan 0.000 0.480 58 D N 0.875 121.259 120.400 -0.026 0.000 2.182 58 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 58 D C 0.987 177.155 176.300 -0.220 0.000 0.986 58 D CA 1.148 55.060 54.000 -0.146 0.000 0.847 58 D CB -0.358 40.293 40.800 -0.249 0.000 0.942 58 D HN 0.619 nan 8.370 nan 0.000 0.467 59 Y N -0.154 120.162 120.300 0.028 0.000 2.466 59 Y HA 0.078 4.628 4.550 -0.000 0.000 0.272 59 Y C 0.737 176.710 175.900 0.122 0.000 1.169 59 Y CA -0.200 57.951 58.100 0.085 0.000 1.285 59 Y CB -0.022 38.491 38.460 0.089 0.000 1.078 59 Y HN -0.171 nan 8.280 nan 0.000 0.523 60 N N 0.730 119.526 118.700 0.161 0.000 2.754 60 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 60 N C -0.828 174.739 175.510 0.095 0.000 1.093 60 N CA 0.318 53.448 53.050 0.133 0.000 0.699 60 N CB -1.542 37.048 38.487 0.172 0.000 1.016 60 N HN 0.372 nan 8.380 nan 0.000 0.552 61 I N 1.109 121.634 120.570 -0.075 0.000 2.436 61 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 61 I C 1.096 177.123 176.117 -0.151 0.000 1.083 61 I CA 0.198 61.294 61.300 -0.338 0.000 1.372 61 I CB 0.610 38.299 38.000 -0.518 0.000 1.408 61 I HN 0.190 nan 8.210 nan 0.000 0.516 62 Q N 4.937 124.679 119.800 -0.098 0.000 2.486 62 Q HA 0.371 4.710 4.340 -0.000 0.000 0.274 62 Q C -0.332 175.633 176.000 -0.058 0.000 1.076 62 Q CA -1.200 54.577 55.803 -0.043 0.000 0.872 62 Q CB 1.458 30.206 28.738 0.016 0.000 1.383 62 Q HN 0.395 nan 8.270 nan 0.000 0.478 63 K N 1.062 121.436 120.400 -0.043 0.000 2.504 63 K HA -0.170 4.150 4.320 -0.000 0.000 0.278 63 K C -0.639 175.943 176.600 -0.030 0.000 1.025 63 K CA 0.935 57.189 56.287 -0.056 0.000 1.093 63 K CB 0.055 32.536 32.500 -0.031 0.000 0.873 63 K HN 0.647 nan 8.250 nan 0.000 0.483 64 E N 0.726 120.869 120.200 -0.095 0.000 3.286 64 E HA -0.200 4.150 4.350 -0.000 0.000 0.292 64 E C -0.776 175.916 176.600 0.153 0.000 0.928 64 E CA 0.692 57.086 56.400 -0.010 0.000 0.982 64 E CB -1.173 28.630 29.700 0.172 0.000 1.500 64 E HN 0.632 nan 8.360 nan 0.000 0.441 65 S N 0.387 116.122 115.700 0.059 0.000 2.573 65 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 65 S C 0.319 175.037 174.600 0.198 0.000 1.346 65 S CA 0.128 58.414 58.200 0.143 0.000 1.034 65 S CB 1.161 64.340 63.200 -0.036 0.000 0.879 65 S HN 0.158 nan 8.310 nan 0.000 0.528 66 T N 3.227 117.964 114.554 0.305 0.000 2.792 66 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 66 T C -0.777 174.081 174.700 0.264 0.000 0.990 66 T CA -0.517 61.737 62.100 0.258 0.000 0.960 66 T CB 0.533 69.519 68.868 0.196 0.000 0.939 66 T HN 0.155 nan 8.240 nan 0.000 0.439 67 L N 3.185 124.485 121.223 0.129 0.000 2.344 67 L HA 0.517 4.856 4.340 -0.000 0.000 0.272 67 L C -0.005 176.867 176.870 0.003 0.000 1.035 67 L CA -0.585 54.345 54.840 0.150 0.000 0.807 67 L CB 0.928 43.010 42.059 0.037 0.000 1.237 67 L HN 0.632 nan 8.230 nan 0.000 0.442 68 H N 1.458 120.582 119.070 0.090 0.000 2.463 68 H HA 0.639 5.195 4.556 -0.000 0.000 0.332 68 H C -0.871 174.476 175.328 0.031 0.000 1.127 68 H CA -0.468 55.611 56.048 0.053 0.000 1.238 68 H CB 1.622 31.408 29.762 0.040 0.000 1.478 68 H HN 0.352 nan 8.280 nan 0.000 0.499 69 L N 3.909 125.187 121.223 0.092 0.000 2.333 69 L HA 0.531 4.870 4.340 -0.000 0.000 0.280 69 L C -1.413 175.494 176.870 0.061 0.000 1.004 69 L CA -0.555 54.319 54.840 0.056 0.000 0.820 69 L CB 1.214 43.287 42.059 0.024 0.000 1.247 69 L HN 0.438 nan 8.230 nan 0.000 0.416 70 V N 5.819 125.763 119.914 0.050 0.000 2.555 70 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 70 V C -0.517 175.592 176.094 0.025 0.000 1.038 70 V CA -0.746 61.577 62.300 0.038 0.000 0.887 70 V CB 1.833 33.677 31.823 0.035 0.000 0.991 70 V HN 0.494 nan 8.190 nan 0.000 0.434 71 L N 5.236 126.471 121.223 0.020 0.000 2.309 71 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 71 L C 0.352 177.229 176.870 0.012 0.000 1.036 71 L CA -0.077 54.771 54.840 0.014 0.000 0.806 71 L CB 1.393 43.460 42.059 0.013 0.000 1.220 71 L HN 0.678 nan 8.230 nan 0.000 0.429 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 72 R CA 0.000 56.105 56.100 0.009 0.000 0.921 72 R CB 0.000 30.305 30.300 0.008 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535