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 2fid_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.224 176.300 -0.126 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 2.014 121.705 119.800 -0.182 0.000 2.304 2 Q HA 0.757 5.097 4.340 0.000 0.000 0.270 2 Q C -1.589 174.118 176.000 -0.489 0.000 1.035 2 Q CA -0.949 54.672 55.803 -0.302 0.000 0.781 2 Q CB 2.456 31.024 28.738 -0.283 0.000 1.261 2 Q HN 0.659 nan 8.270 nan 0.000 0.444 3 I N -0.067 120.174 120.570 -0.548 0.000 3.108 3 I HA 0.633 4.803 4.170 0.000 0.000 0.312 3 I C -1.663 174.032 176.117 -0.703 0.000 1.095 3 I CA -1.038 59.890 61.300 -0.620 0.000 1.000 3 I CB 1.569 39.379 38.000 -0.317 0.000 1.229 3 I HN 0.582 nan 8.210 nan 0.000 0.454 4 F N 2.174 122.093 119.950 -0.051 0.000 2.520 4 F HA 0.655 5.182 4.527 -0.000 0.000 0.322 4 F C -0.135 175.621 175.800 -0.073 0.000 1.103 4 F CA -1.073 56.895 58.000 -0.053 0.000 0.926 4 F CB 2.160 41.133 39.000 -0.046 0.000 1.154 4 F HN 0.132 nan 8.300 nan 0.000 0.453 5 V N 3.060 123.039 119.914 0.109 0.000 2.326 5 V HA 0.312 4.433 4.120 0.000 0.000 0.281 5 V C -0.342 175.733 176.094 -0.032 0.000 1.015 5 V CA -1.104 61.201 62.300 0.009 0.000 0.823 5 V CB 1.257 33.083 31.823 0.004 0.000 1.009 5 V HN 0.645 nan 8.190 nan 0.000 0.436 6 K N 3.144 123.448 120.400 -0.159 0.000 2.227 6 K HA 0.493 4.813 4.320 0.000 0.000 0.280 6 K C 0.619 177.176 176.600 -0.072 0.000 1.041 6 K CA -0.291 55.897 56.287 -0.165 0.000 0.905 6 K CB 1.444 33.756 32.500 -0.313 0.000 1.068 6 K HN 0.853 nan 8.250 nan 0.000 0.470 7 T N -0.491 114.060 114.554 -0.005 0.000 2.824 7 T HA 0.227 4.578 4.350 0.000 0.000 0.277 7 T C 1.090 175.830 174.700 0.066 0.000 0.975 7 T CA -0.695 61.427 62.100 0.037 0.000 0.966 7 T CB 0.507 69.389 68.868 0.024 0.000 1.054 7 T HN 0.460 nan 8.240 nan 0.000 0.533 8 L N 0.778 122.042 121.223 0.069 0.000 2.591 8 L HA 0.169 4.509 4.340 0.000 0.000 0.228 8 L C 1.663 178.556 176.870 0.037 0.000 1.133 8 L CA 0.403 55.281 54.840 0.063 0.000 0.880 8 L CB -0.229 41.860 42.059 0.051 0.000 1.033 8 L HN 0.979 nan 8.230 nan 0.000 0.450 9 T N -4.116 110.455 114.554 0.029 0.000 3.331 9 T HA 0.403 4.753 4.350 0.000 0.000 0.282 9 T C 0.984 175.692 174.700 0.012 0.000 1.010 9 T CA 0.092 62.203 62.100 0.018 0.000 0.928 9 T CB 0.699 69.576 68.868 0.015 0.000 1.154 9 T HN 0.232 nan 8.240 nan 0.000 0.516 10 G N 1.539 110.347 108.800 0.012 0.000 2.212 10 G HA2 -0.225 3.735 3.960 0.000 0.000 0.255 10 G HA3 -0.225 3.735 3.960 0.000 0.000 0.255 10 G C -0.290 174.609 174.900 -0.002 0.000 1.062 10 G CA 0.090 45.193 45.100 0.004 0.000 0.815 10 G HN 0.823 nan 8.290 nan 0.000 0.497 11 K N 0.076 120.475 120.400 -0.001 0.000 2.427 11 K HA 0.658 4.978 4.320 0.000 0.000 0.252 11 K C -0.776 175.818 176.600 -0.009 0.000 0.931 11 K CA -0.614 55.671 56.287 -0.003 0.000 0.793 11 K CB 1.435 33.937 32.500 0.004 0.000 1.211 11 K HN 0.015 nan 8.250 nan 0.000 0.426 12 T N 4.821 119.368 114.554 -0.012 0.000 2.912 12 T HA 0.375 4.725 4.350 0.000 0.000 0.326 12 T C -0.224 174.497 174.700 0.035 0.000 1.080 12 T CA -0.545 61.551 62.100 -0.007 0.000 1.000 12 T CB -0.021 68.814 68.868 -0.056 0.000 1.008 12 T HN 0.414 nan 8.240 nan 0.000 0.473 13 I N 2.828 123.426 120.570 0.048 0.000 2.496 13 I HA 0.195 4.365 4.170 0.000 0.000 0.285 13 I C 0.892 177.083 176.117 0.123 0.000 1.080 13 I CA 0.143 61.479 61.300 0.061 0.000 1.404 13 I CB 0.671 38.690 38.000 0.032 0.000 1.403 13 I HN 0.406 nan 8.210 nan 0.000 0.539 14 T N 7.367 121.998 114.554 0.128 0.000 2.756 14 T HA 0.514 4.864 4.350 0.000 0.000 0.290 14 T C -0.334 174.376 174.700 0.017 0.000 0.985 14 T CA -0.413 61.779 62.100 0.153 0.000 0.955 14 T CB 0.553 69.564 68.868 0.238 0.000 0.930 14 T HN 0.084 nan 8.240 nan 0.000 0.451 15 L N 3.090 124.274 121.223 -0.066 0.000 2.334 15 L HA 0.596 4.936 4.340 0.000 0.000 0.272 15 L C 0.210 177.013 176.870 -0.111 0.000 1.020 15 L CA -0.889 53.905 54.840 -0.077 0.000 0.812 15 L CB 1.527 43.538 42.059 -0.080 0.000 1.264 15 L HN 0.528 nan 8.230 nan 0.000 0.439 16 E N 1.734 121.888 120.200 -0.077 0.000 2.092 16 E HA 0.574 4.925 4.350 0.000 0.000 0.271 16 E C -1.175 175.382 176.600 -0.073 0.000 0.919 16 E CA -0.436 55.917 56.400 -0.078 0.000 0.760 16 E CB 0.807 30.477 29.700 -0.051 0.000 1.106 16 E HN 0.360 nan 8.360 nan 0.000 0.408 17 V N 0.824 120.685 119.914 -0.088 0.000 3.141 17 V HA 0.734 4.854 4.120 0.000 0.000 0.312 17 V C -0.609 175.443 176.094 -0.069 0.000 1.157 17 V CA -0.952 61.302 62.300 -0.077 0.000 1.041 17 V CB 2.195 33.963 31.823 -0.092 0.000 1.071 17 V HN 0.504 nan 8.190 nan 0.000 0.441 18 E N 0.886 121.052 120.200 -0.056 0.000 2.288 18 E HA 0.459 4.809 4.350 0.000 0.000 0.268 18 E C -2.387 174.185 176.600 -0.047 0.000 0.885 18 E CA -1.985 54.387 56.400 -0.048 0.000 0.767 18 E CB 2.257 31.935 29.700 -0.035 0.000 1.220 18 E HN 0.460 nan 8.360 nan 0.000 0.427 19 P HA -0.176 nan 4.420 nan 0.000 0.218 19 P C 1.238 178.521 177.300 -0.029 0.000 1.146 19 P CA 1.466 64.543 63.100 -0.039 0.000 0.813 19 P CB 0.247 31.927 31.700 -0.034 0.000 0.778 20 S N -2.472 113.213 115.700 -0.026 0.000 2.489 20 S HA -0.044 4.426 4.470 0.000 0.000 0.228 20 S C 0.786 175.376 174.600 -0.017 0.000 0.995 20 S CA 0.214 58.402 58.200 -0.020 0.000 0.934 20 S CB -0.963 62.226 63.200 -0.019 0.000 0.771 20 S HN 0.050 nan 8.310 nan 0.000 0.522 21 D N 3.688 124.076 120.400 -0.020 0.000 2.488 21 D HA 0.143 4.783 4.640 0.000 0.000 0.238 21 D C 0.580 176.877 176.300 -0.004 0.000 1.138 21 D CA 0.672 54.662 54.000 -0.016 0.000 0.873 21 D CB 1.120 41.904 40.800 -0.025 0.000 1.183 21 D HN 0.529 nan 8.370 nan 0.000 0.458 22 T N -0.393 114.162 114.554 0.002 0.000 2.899 22 T HA 0.128 4.478 4.350 0.000 0.000 0.295 22 T C 1.893 176.606 174.700 0.022 0.000 1.033 22 T CA -0.948 61.162 62.100 0.017 0.000 1.084 22 T CB 0.892 69.769 68.868 0.014 0.000 0.979 22 T HN 0.120 nan 8.240 nan 0.000 0.532 23 I N 0.977 121.576 120.570 0.048 0.000 2.151 23 I HA -0.178 3.992 4.170 0.000 0.000 0.243 23 I C 2.578 178.707 176.117 0.021 0.000 1.080 23 I CA 1.751 63.077 61.300 0.042 0.000 1.339 23 I CB -1.383 36.664 38.000 0.079 0.000 1.039 23 I HN 0.947 nan 8.210 nan 0.000 0.409 24 E N 0.882 121.096 120.200 0.024 0.000 2.097 24 E HA -0.285 4.065 4.350 0.000 0.000 0.196 24 E C 2.099 178.703 176.600 0.006 0.000 1.000 24 E CA 1.727 58.136 56.400 0.015 0.000 0.804 24 E CB -0.186 29.523 29.700 0.015 0.000 0.740 24 E HN 0.527 nan 8.360 nan 0.000 0.454 25 N N -0.385 118.317 118.700 0.004 0.000 2.270 25 N HA -0.123 4.617 4.740 0.000 0.000 0.181 25 N C 1.821 177.325 175.510 -0.009 0.000 1.016 25 N CA 0.898 53.946 53.050 -0.003 0.000 0.870 25 N CB 0.247 38.731 38.487 -0.005 0.000 0.979 25 N HN 0.057 nan 8.380 nan 0.000 0.431 26 V N 1.600 121.507 119.914 -0.010 0.000 2.427 26 V HA -0.169 3.951 4.120 0.000 0.000 0.248 26 V C 2.141 178.227 176.094 -0.014 0.000 1.051 26 V CA 1.522 63.810 62.300 -0.019 0.000 1.048 26 V CB -0.348 31.459 31.823 -0.027 0.000 0.666 26 V HN 0.296 nan 8.190 nan 0.000 0.456 27 K N 0.146 120.542 120.400 -0.006 0.000 2.217 27 K HA -0.001 4.319 4.320 0.000 0.000 0.202 27 K C 2.235 178.834 176.600 -0.002 0.000 1.051 27 K CA 1.152 57.437 56.287 -0.002 0.000 0.952 27 K CB -0.264 32.238 32.500 0.003 0.000 0.736 27 K HN 0.480 nan 8.250 nan 0.000 0.453 28 A N 1.916 124.734 122.820 -0.003 0.000 1.897 28 A HA -0.155 4.166 4.320 0.000 0.000 0.215 28 A C 1.847 179.428 177.584 -0.005 0.000 1.181 28 A CA 1.279 53.314 52.037 -0.003 0.000 0.620 28 A CB -0.178 18.820 19.000 -0.003 0.000 0.821 28 A HN 0.146 nan 8.150 nan 0.000 0.443 29 K N -0.301 120.094 120.400 -0.009 0.000 2.063 29 K HA -0.080 4.240 4.320 0.000 0.000 0.208 29 K C 1.765 178.359 176.600 -0.009 0.000 1.048 29 K CA 1.588 57.868 56.287 -0.012 0.000 0.928 29 K CB -0.403 32.085 32.500 -0.020 0.000 0.713 29 K HN 0.527 nan 8.250 nan 0.000 0.442 30 I N 1.177 121.743 120.570 -0.007 0.000 2.264 30 I HA -0.323 3.847 4.170 0.000 0.000 0.248 30 I C 2.790 178.907 176.117 0.000 0.000 1.111 30 I CA 1.256 62.554 61.300 -0.003 0.000 1.382 30 I CB -0.275 37.724 38.000 -0.001 0.000 1.060 30 I HN 0.309 nan 8.210 nan 0.000 0.418 31 Q N 0.876 120.676 119.800 -0.000 0.000 2.096 31 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 31 Q C 1.693 177.693 176.000 0.000 0.000 0.982 31 Q CA 1.972 57.776 55.803 0.001 0.000 0.850 31 Q CB 0.031 28.769 28.738 0.001 0.000 0.901 31 Q HN 0.442 nan 8.270 nan 0.000 0.422 32 D N 0.108 120.507 120.400 -0.001 0.000 2.190 32 D HA -0.168 4.472 4.640 0.000 0.000 0.200 32 D C 1.523 177.823 176.300 0.000 0.000 0.992 32 D CA 1.420 55.419 54.000 -0.001 0.000 0.854 32 D CB 0.066 40.864 40.800 -0.003 0.000 0.936 32 D HN 0.336 nan 8.370 nan 0.000 0.462 33 K N -0.321 120.079 120.400 0.001 0.000 2.190 33 K HA 0.072 4.392 4.320 0.000 0.000 0.202 33 K C 1.625 178.228 176.600 0.004 0.000 1.045 33 K CA 0.433 56.722 56.287 0.003 0.000 0.976 33 K CB 0.374 32.877 32.500 0.005 0.000 0.849 33 K HN -0.084 nan 8.250 nan 0.000 0.468 34 E N -0.265 119.938 120.200 0.005 0.000 2.452 34 E HA 0.068 4.418 4.350 0.000 0.000 0.197 34 E C 1.022 177.625 176.600 0.005 0.000 1.022 34 E CA 0.549 56.952 56.400 0.006 0.000 0.890 34 E CB 0.833 30.537 29.700 0.007 0.000 0.918 34 E HN 0.493 nan 8.360 nan 0.000 0.496 35 G N 1.934 110.736 108.800 0.004 0.000 2.168 35 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 35 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 35 G C 0.352 175.255 174.900 0.004 0.000 0.977 35 G CA 0.441 45.544 45.100 0.004 0.000 0.659 35 G HN 0.281 nan 8.290 nan 0.000 0.533 36 I N 1.937 122.510 120.570 0.005 0.000 2.396 36 I HA 0.280 4.450 4.170 0.000 0.000 0.289 36 I C -1.806 174.314 176.117 0.005 0.000 1.056 36 I CA -2.231 59.072 61.300 0.006 0.000 1.365 36 I CB 0.982 38.987 38.000 0.007 0.000 1.407 36 I HN -0.136 nan 8.210 nan 0.000 0.509 37 P HA 0.087 nan 4.420 nan 0.000 0.269 37 P C -2.059 175.244 177.300 0.006 0.000 1.209 37 P CA -1.107 61.996 63.100 0.005 0.000 0.776 37 P CB 0.120 31.823 31.700 0.005 0.000 0.876 38 P HA -0.203 nan 4.420 nan 0.000 0.216 38 P C 0.767 178.072 177.300 0.008 0.000 1.150 38 P CA 1.612 64.716 63.100 0.006 0.000 0.843 38 P CB -0.225 31.478 31.700 0.006 0.000 0.787 39 D N -1.395 119.010 120.400 0.008 0.000 2.349 39 D HA -0.109 4.531 4.640 0.000 0.000 0.224 39 D C 1.228 177.534 176.300 0.009 0.000 1.029 39 D CA 0.643 54.648 54.000 0.009 0.000 0.879 39 D CB -0.971 39.834 40.800 0.008 0.000 0.906 39 D HN 0.244 nan 8.370 nan 0.000 0.528 40 Q N -0.364 119.441 119.800 0.008 0.000 2.189 40 Q HA 0.200 4.540 4.340 0.000 0.000 0.221 40 Q C -0.336 175.670 176.000 0.010 0.000 0.848 40 Q CA -0.082 55.727 55.803 0.009 0.000 1.007 40 Q CB 0.560 29.303 28.738 0.008 0.000 1.116 40 Q HN 0.325 nan 8.270 nan 0.000 0.481 41 Q N 0.766 120.572 119.800 0.011 0.000 2.310 41 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 41 Q C -0.891 175.117 176.000 0.013 0.000 1.025 41 Q CA -0.424 55.387 55.803 0.012 0.000 0.772 41 Q CB 1.979 30.723 28.738 0.010 0.000 1.253 41 Q HN 0.036 nan 8.270 nan 0.000 0.450 42 R N 2.817 123.326 120.500 0.016 0.000 2.295 42 R HA 0.485 4.825 4.340 0.000 0.000 0.324 42 R C -0.725 175.587 176.300 0.020 0.000 0.968 42 R CA -0.533 55.576 56.100 0.015 0.000 0.837 42 R CB 1.142 31.451 30.300 0.015 0.000 1.133 42 R HN 0.449 nan 8.270 nan 0.000 0.450 43 L N 4.652 125.881 121.223 0.009 0.000 2.309 43 L HA 0.569 4.909 4.340 0.000 0.000 0.282 43 L C -0.087 176.787 176.870 0.008 0.000 1.036 43 L CA -0.742 54.106 54.840 0.012 0.000 0.806 43 L CB 1.451 43.502 42.059 -0.013 0.000 1.220 43 L HN 0.447 nan 8.230 nan 0.000 0.429 44 I N 2.635 123.241 120.570 0.061 0.000 2.509 44 I HA 0.445 4.616 4.170 0.000 0.000 0.293 44 I C -1.176 175.041 176.117 0.167 0.000 1.020 44 I CA -0.427 60.912 61.300 0.066 0.000 1.088 44 I CB 2.177 40.214 38.000 0.062 0.000 1.267 44 I HN 0.350 nan 8.210 nan 0.000 0.430 45 F N 5.385 125.279 119.950 -0.093 0.000 2.588 45 F HA 0.603 5.130 4.527 0.000 0.000 0.318 45 F C 0.297 176.071 175.800 -0.043 0.000 1.155 45 F CA -0.656 57.309 58.000 -0.059 0.000 0.967 45 F CB 1.775 40.711 39.000 -0.106 0.000 1.236 45 F HN 0.617 nan 8.300 nan 0.000 0.455 46 A N 3.867 126.229 122.820 -0.763 0.000 2.560 46 A HA 0.185 4.505 4.320 0.000 0.000 0.299 46 A C 1.623 179.078 177.584 -0.215 0.000 1.484 46 A CA 1.628 53.340 52.037 -0.543 0.000 0.749 46 A CB -2.083 16.568 19.000 -0.582 0.000 1.072 46 A HN 2.736 nan 8.150 nan 0.000 0.426 47 G N -1.578 107.126 108.800 -0.160 0.000 2.189 47 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 47 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 47 G C 0.131 175.003 174.900 -0.047 0.000 0.975 47 G CA 1.181 46.227 45.100 -0.089 0.000 0.644 47 G HN 1.181 nan 8.290 nan 0.000 0.537 48 K N 0.259 120.637 120.400 -0.038 0.000 2.203 48 K HA 0.461 4.781 4.320 0.000 0.000 0.251 48 K C 0.180 176.755 176.600 -0.042 0.000 0.944 48 K CA -0.687 55.594 56.287 -0.010 0.000 0.829 48 K CB 1.488 34.015 32.500 0.046 0.000 1.125 48 K HN 0.368 nan 8.250 nan 0.000 0.430 49 Q N 1.766 121.553 119.800 -0.022 0.000 2.288 49 Q HA 0.263 4.603 4.340 0.000 0.000 0.258 49 Q C -0.267 175.693 176.000 -0.067 0.000 0.957 49 Q CA -0.284 55.500 55.803 -0.032 0.000 0.919 49 Q CB 0.746 29.482 28.738 -0.002 0.000 1.185 49 Q HN 0.300 nan 8.270 nan 0.000 0.408 50 L N 2.850 123.992 121.223 -0.134 0.000 2.360 50 L HA 0.166 4.506 4.340 0.000 0.000 0.276 50 L C 0.280 177.155 176.870 0.009 0.000 1.121 50 L CA -0.143 54.556 54.840 -0.234 0.000 0.845 50 L CB 0.444 42.319 42.059 -0.307 0.000 1.143 50 L HN 0.556 nan 8.230 nan 0.000 0.452 51 E N 1.647 121.960 120.200 0.189 0.000 2.289 51 E HA 0.007 4.357 4.350 0.000 0.000 0.278 51 E C 0.371 177.056 176.600 0.141 0.000 1.032 51 E CA -0.261 56.240 56.400 0.169 0.000 0.854 51 E CB 1.056 30.873 29.700 0.195 0.000 1.046 51 E HN 0.410 nan 8.360 nan 0.000 0.409 52 D N 2.599 123.048 120.400 0.081 0.000 2.116 52 D HA -0.151 4.489 4.640 0.000 0.000 0.193 52 D C 1.523 177.857 176.300 0.057 0.000 0.998 52 D CA 1.592 55.627 54.000 0.059 0.000 0.836 52 D CB -0.082 40.741 40.800 0.038 0.000 0.951 52 D HN 0.645 nan 8.370 nan 0.000 0.449 53 G N -0.238 108.593 108.800 0.052 0.000 2.920 53 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 53 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 53 G C 0.671 175.590 174.900 0.031 0.000 1.159 53 G CA -0.155 44.965 45.100 0.034 0.000 0.784 53 G HN 0.033 nan 8.290 nan 0.000 0.535 54 R N 0.279 120.814 120.500 0.059 0.000 2.607 54 R HA 0.520 4.860 4.340 0.000 0.000 0.261 54 R C 0.233 176.569 176.300 0.060 0.000 1.051 54 R CA -0.285 55.833 56.100 0.029 0.000 1.110 54 R CB 0.011 30.305 30.300 -0.010 0.000 1.158 54 R HN 0.159 nan 8.270 nan 0.000 0.543 55 T N -2.391 112.171 114.554 0.013 0.000 2.950 55 T HA 0.245 4.596 4.350 0.000 0.000 0.288 55 T C 1.287 176.034 174.700 0.079 0.000 1.035 55 T CA -0.882 61.237 62.100 0.033 0.000 1.028 55 T CB 0.945 69.809 68.868 -0.007 0.000 1.109 55 T HN 0.124 nan 8.240 nan 0.000 0.514 56 L N 1.876 123.134 121.223 0.059 0.000 2.043 56 L HA -0.110 4.230 4.340 0.000 0.000 0.212 56 L C 3.059 179.947 176.870 0.029 0.000 1.075 56 L CA 2.549 57.415 54.840 0.043 0.000 0.752 56 L CB -1.699 40.336 42.059 -0.040 0.000 0.891 56 L HN 1.026 nan 8.230 nan 0.000 0.432 57 S N -1.602 114.094 115.700 -0.006 0.000 2.399 57 S HA -0.175 4.295 4.470 0.000 0.000 0.231 57 S C 1.625 176.204 174.600 -0.035 0.000 1.022 57 S CA 1.146 59.335 58.200 -0.019 0.000 0.983 57 S CB -0.474 62.710 63.200 -0.026 0.000 0.803 57 S HN 0.435 nan 8.310 nan 0.000 0.480 58 D N 0.536 120.881 120.400 -0.091 0.000 2.218 58 D HA -0.034 4.606 4.640 0.000 0.000 0.204 58 D C 0.855 176.980 176.300 -0.291 0.000 0.976 58 D CA 1.070 54.930 54.000 -0.233 0.000 0.853 58 D CB -0.252 40.313 40.800 -0.390 0.000 0.939 58 D HN 0.662 nan 8.370 nan 0.000 0.481 59 Y N -0.149 120.167 120.300 0.026 0.000 2.467 59 Y HA 0.150 4.700 4.550 0.000 0.000 0.250 59 Y C 0.654 176.622 175.900 0.114 0.000 1.155 59 Y CA -0.294 57.857 58.100 0.085 0.000 1.249 59 Y CB 0.105 38.626 38.460 0.102 0.000 1.146 59 Y HN -0.113 nan 8.280 nan 0.000 0.524 60 N N 1.152 119.942 118.700 0.149 0.000 2.758 60 N HA -0.222 4.518 4.740 0.000 0.000 0.248 60 N C -0.849 174.703 175.510 0.071 0.000 1.076 60 N CA -0.113 53.006 53.050 0.116 0.000 0.696 60 N CB -0.998 37.583 38.487 0.156 0.000 0.979 60 N HN 0.292 nan 8.380 nan 0.000 0.550 61 I N 2.028 122.546 120.570 -0.088 0.000 2.322 61 I HA 0.072 4.242 4.170 0.000 0.000 0.292 61 I C 1.010 177.032 176.117 -0.157 0.000 1.060 61 I CA 0.129 61.238 61.300 -0.319 0.000 1.309 61 I CB 0.955 38.664 38.000 -0.485 0.000 1.415 61 I HN 0.226 nan 8.210 nan 0.000 0.492 62 Q N 5.447 125.185 119.800 -0.103 0.000 2.738 62 Q HA 0.362 4.702 4.340 0.000 0.000 0.197 62 Q C -0.152 175.803 176.000 -0.075 0.000 1.012 62 Q CA -1.132 54.637 55.803 -0.057 0.000 0.968 62 Q CB 0.740 29.476 28.738 -0.003 0.000 1.590 62 Q HN 0.386 nan 8.270 nan 0.000 0.490 63 K N 0.978 121.349 120.400 -0.048 0.000 2.489 63 K HA -0.082 4.238 4.320 0.000 0.000 0.278 63 K C -0.340 176.241 176.600 -0.032 0.000 1.000 63 K CA 0.450 56.704 56.287 -0.055 0.000 1.012 63 K CB 0.842 33.327 32.500 -0.025 0.000 0.903 63 K HN 0.697 nan 8.250 nan 0.000 0.485 64 E N 0.064 120.220 120.200 -0.073 0.000 4.005 64 E HA -0.178 4.172 4.350 0.000 0.000 0.349 64 E C -0.730 175.936 176.600 0.111 0.000 0.635 64 E CA 1.615 58.046 56.400 0.052 0.000 1.238 64 E CB -1.417 28.381 29.700 0.163 0.000 1.698 64 E HN 0.764 nan 8.360 nan 0.000 0.418 65 S N 0.429 116.137 115.700 0.013 0.000 2.558 65 S HA 0.235 4.705 4.470 0.000 0.000 0.287 65 S C 0.129 174.803 174.600 0.124 0.000 1.321 65 S CA 0.766 59.011 58.200 0.075 0.000 1.048 65 S CB 0.804 63.931 63.200 -0.122 0.000 0.844 65 S HN 0.218 nan 8.310 nan 0.000 0.512 66 T N 4.263 118.987 114.554 0.283 0.000 2.809 66 T HA 0.514 4.864 4.350 0.000 0.000 0.284 66 T C -0.095 174.786 174.700 0.302 0.000 0.992 66 T CA -0.596 61.656 62.100 0.254 0.000 0.957 66 T CB 0.394 69.390 68.868 0.213 0.000 0.942 66 T HN 0.356 nan 8.240 nan 0.000 0.439 67 L N 2.216 123.534 121.223 0.158 0.000 2.397 67 L HA 0.716 5.056 4.340 0.000 0.000 0.266 67 L C -0.268 176.612 176.870 0.016 0.000 1.040 67 L CA -1.292 53.677 54.840 0.215 0.000 0.800 67 L CB 0.778 42.898 42.059 0.101 0.000 1.324 67 L HN 0.589 nan 8.230 nan 0.000 0.469 68 H N -0.237 118.888 119.070 0.091 0.000 2.679 68 H HA 0.634 5.190 4.556 0.000 0.000 0.367 68 H C -1.267 174.081 175.328 0.033 0.000 1.162 68 H CA -0.546 55.534 56.048 0.054 0.000 1.181 68 H CB 2.317 32.101 29.762 0.037 0.000 1.693 68 H HN 0.272 nan 8.280 nan 0.000 0.538 69 L N 2.511 123.809 121.223 0.126 0.000 2.325 69 L HA 0.562 4.902 4.340 0.000 0.000 0.281 69 L C -1.488 175.424 176.870 0.070 0.000 1.004 69 L CA -0.544 54.340 54.840 0.073 0.000 0.823 69 L CB 1.146 43.228 42.059 0.039 0.000 1.236 69 L HN 0.444 nan 8.230 nan 0.000 0.415 70 V N 5.855 125.800 119.914 0.052 0.000 2.555 70 V HA 0.462 4.582 4.120 0.000 0.000 0.302 70 V C -0.161 175.948 176.094 0.025 0.000 1.038 70 V CA -0.700 61.621 62.300 0.037 0.000 0.887 70 V CB 1.794 33.634 31.823 0.029 0.000 0.991 70 V HN 0.577 nan 8.190 nan 0.000 0.434 71 L N 4.886 126.121 121.223 0.021 0.000 2.349 71 L HA 0.458 4.798 4.340 0.000 0.000 0.275 71 L C 0.663 177.540 176.870 0.012 0.000 1.115 71 L CA 0.332 55.181 54.840 0.015 0.000 0.820 71 L CB 0.520 42.587 42.059 0.014 0.000 1.135 71 L HN 0.521 nan 8.230 nan 0.000 0.445 72 R N 2.873 123.379 120.500 0.011 0.000 2.490 72 R HA 0.715 5.055 4.340 0.000 0.000 0.278 72 R C -0.806 175.499 176.300 0.008 0.000 1.069 72 R CA -0.422 55.684 56.100 0.009 0.000 1.080 72 R CB 0.767 31.072 30.300 0.009 0.000 1.030 72 R HN 0.487 nan 8.270 nan 0.000 0.491 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.844 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502