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 3l71_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEND 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.023 176.117 -0.156 0.000 1.063 2 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 2 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 3 H N 4.031 123.094 119.070 -0.011 0.000 3.787 3 H HA 0.347 4.903 4.556 0.000 0.000 0.262 3 H C -0.757 174.478 175.328 -0.155 0.000 1.181 3 H CA 0.125 56.111 56.048 -0.103 0.000 1.159 3 H CB 0.847 30.501 29.762 -0.179 0.000 1.563 3 H HN 0.377 nan 8.280 nan 0.000 0.699 4 F N 0.931 120.940 119.950 0.099 0.000 2.334 4 F HA 0.426 4.953 4.527 -0.000 0.000 0.367 4 F C 1.174 176.991 175.800 0.028 0.000 1.115 4 F CA 0.637 58.670 58.000 0.055 0.000 1.116 4 F CB 1.563 40.586 39.000 0.038 0.000 1.230 4 F HN 0.292 nan 8.300 nan 0.000 0.484 5 G N 2.584 111.526 108.800 0.237 0.000 2.260 5 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.179 5 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.179 5 G C 0.399 175.343 174.900 0.072 0.000 1.002 5 G CA -0.349 44.830 45.100 0.132 0.000 0.677 5 G HN 0.544 nan 8.290 nan 0.000 0.486 6 N N 0.153 118.889 118.700 0.060 0.000 2.170 6 N HA 0.269 5.009 4.740 -0.000 0.000 0.222 6 N C 1.940 177.467 175.510 0.029 0.000 1.218 6 N CA 0.044 53.110 53.050 0.027 0.000 0.889 6 N CB 0.572 39.058 38.487 -0.001 0.000 1.083 6 N HN 0.377 nan 8.380 nan 0.000 0.520 7 L N 0.643 121.887 121.223 0.036 0.000 1.950 7 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 7 L C 0.996 177.872 176.870 0.011 0.000 1.079 7 L CA 1.073 55.923 54.840 0.017 0.000 0.754 7 L CB -0.209 41.846 42.059 -0.008 0.000 0.889 7 L HN 0.064 nan 8.230 nan 0.000 0.433 8 A N -0.779 122.050 122.820 0.014 0.000 2.498 8 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 8 A C -0.914 176.671 177.584 0.002 0.000 1.075 8 A CA -0.572 51.468 52.037 0.005 0.000 0.714 8 A CB 1.346 20.347 19.000 0.002 0.000 1.299 8 A HN 0.175 nan 8.150 nan 0.000 0.407 9 R N 1.229 121.724 120.500 -0.007 0.000 2.248 9 R HA 0.520 4.860 4.340 -0.000 0.000 0.337 9 R C -1.530 174.753 176.300 -0.029 0.000 1.106 9 R CA 0.234 56.323 56.100 -0.018 0.000 0.959 9 R CB -0.064 30.225 30.300 -0.019 0.000 1.075 9 R HN 0.421 nan 8.270 nan 0.000 0.480 10 V N 5.893 125.784 119.914 -0.038 0.000 2.555 10 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 10 V C -0.025 176.006 176.094 -0.105 0.000 1.038 10 V CA -0.766 61.504 62.300 -0.051 0.000 0.887 10 V CB 1.847 33.653 31.823 -0.027 0.000 0.991 10 V HN 0.751 nan 8.190 nan 0.000 0.434 11 R N 2.132 122.541 120.500 -0.152 0.000 2.673 11 R HA 0.562 4.902 4.340 -0.000 0.000 0.281 11 R C -0.341 175.791 176.300 -0.280 0.000 0.991 11 R CA -0.982 54.909 56.100 -0.350 0.000 0.896 11 R CB 1.536 31.469 30.300 -0.611 0.000 1.201 11 R HN 0.998 nan 8.270 nan 0.000 0.457 12 H N 0.111 119.178 119.070 -0.004 0.000 2.862 12 H HA -0.153 4.403 4.556 -0.000 0.000 0.290 12 H C -0.586 174.738 175.328 -0.007 0.000 1.211 12 H CA 0.431 56.477 56.048 -0.004 0.000 1.140 12 H CB -1.363 28.400 29.762 0.002 0.000 1.341 12 H HN 0.414 nan 8.280 nan 0.000 0.392 13 I N 1.529 122.133 120.570 0.056 0.000 2.406 13 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 13 I C 0.341 176.442 176.117 -0.027 0.000 0.999 13 I CA -0.669 60.645 61.300 0.025 0.000 1.124 13 I CB 1.577 39.583 38.000 0.010 0.000 1.289 13 I HN 0.089 nan 8.210 nan 0.000 0.441 14 I N 5.093 125.629 120.570 -0.056 0.000 2.493 14 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 14 I C -0.124 175.814 176.117 -0.298 0.000 0.998 14 I CA -0.427 60.752 61.300 -0.202 0.000 1.137 14 I CB 2.268 40.130 38.000 -0.231 0.000 1.310 14 I HN 0.559 nan 8.210 nan 0.000 0.445 15 T N 1.202 115.485 114.554 -0.452 0.000 2.912 15 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 15 T C -1.185 173.214 174.700 -0.501 0.000 1.052 15 T CA -0.816 61.081 62.100 -0.339 0.000 0.996 15 T CB 1.375 70.173 68.868 -0.116 0.000 1.070 15 T HN 0.287 nan 8.240 nan 0.000 0.465 16 Y N 0.263 120.569 120.300 0.010 0.000 2.376 16 Y HA 0.739 5.289 4.550 -0.000 0.000 0.340 16 Y C 0.290 176.194 175.900 0.008 0.000 0.965 16 Y CA -0.910 57.195 58.100 0.009 0.000 1.078 16 Y CB 2.482 40.948 38.460 0.010 0.000 1.193 16 Y HN 0.824 nan 8.280 nan 0.000 0.452 17 S N 3.155 118.937 115.700 0.137 0.000 2.569 17 S HA 0.682 5.152 4.470 -0.000 0.000 0.280 17 S C -1.233 173.410 174.600 0.071 0.000 1.111 17 S CA -0.881 57.368 58.200 0.083 0.000 0.887 17 S CB 1.585 64.810 63.200 0.043 0.000 1.095 17 S HN 0.467 nan 8.310 nan 0.000 0.476 18 L N 1.671 122.926 121.223 0.052 0.000 2.334 18 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 18 L C 0.708 177.602 176.870 0.040 0.000 1.013 18 L CA -0.687 54.182 54.840 0.047 0.000 0.816 18 L CB 1.975 44.057 42.059 0.039 0.000 1.278 18 L HN 0.754 nan 8.230 nan 0.000 0.431 19 S N 2.405 118.142 115.700 0.061 0.000 2.566 19 S HA 0.092 4.562 4.470 -0.000 0.000 0.280 19 S C -1.715 172.905 174.600 0.034 0.000 1.343 19 S CA -0.589 57.663 58.200 0.085 0.000 1.036 19 S CB 0.824 64.122 63.200 0.164 0.000 0.866 19 S HN 0.423 nan 8.310 nan 0.000 0.526 20 P HA 0.086 nan 4.420 nan 0.000 0.225 20 P C 0.440 177.566 177.300 -0.291 0.000 1.156 20 P CA 0.924 63.883 63.100 -0.235 0.000 0.787 20 P CB 0.001 31.454 31.700 -0.411 0.000 0.802 21 F N -0.309 119.643 119.950 0.004 0.000 2.780 21 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 21 F C 1.968 177.771 175.800 0.005 0.000 1.146 21 F CA 0.710 58.712 58.000 0.004 0.000 1.428 21 F CB -0.393 38.609 39.000 0.003 0.000 1.115 21 F HN -0.090 nan 8.300 nan 0.000 0.583 22 E N 0.366 120.651 120.200 0.142 0.000 2.415 22 E HA 0.033 4.383 4.350 -0.000 0.000 0.197 22 E C 0.604 177.232 176.600 0.047 0.000 1.007 22 E CA 0.229 56.682 56.400 0.089 0.000 0.890 22 E CB 0.036 29.782 29.700 0.075 0.000 0.891 22 E HN 0.553 nan 8.360 nan 0.000 0.496 23 Q N 0.051 119.863 119.800 0.020 0.000 2.572 23 Q HA 0.569 4.909 4.340 -0.000 0.000 0.284 23 Q C -0.290 175.699 176.000 -0.018 0.000 1.091 23 Q CA -0.968 54.835 55.803 -0.000 0.000 0.840 23 Q CB 1.422 30.155 28.738 -0.008 0.000 1.433 23 Q HN -0.206 nan 8.270 nan 0.000 0.471 24 R N -0.322 120.167 120.500 -0.018 0.000 2.428 24 R HA 0.490 4.830 4.340 -0.000 0.000 0.294 24 R C 0.436 176.712 176.300 -0.040 0.000 1.000 24 R CA 0.153 56.239 56.100 -0.024 0.000 0.960 24 R CB 1.255 31.547 30.300 -0.013 0.000 1.076 24 R HN 0.849 nan 8.270 nan 0.000 0.475 25 A N 3.513 126.305 122.820 -0.048 0.000 1.873 25 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 25 A C 1.092 178.648 177.584 -0.047 0.000 1.186 25 A CA 0.988 52.991 52.037 -0.056 0.000 0.616 25 A CB -0.124 18.841 19.000 -0.059 0.000 0.823 25 A HN 0.649 nan 8.150 nan 0.000 0.442 26 I N 1.442 121.986 120.570 -0.044 0.000 2.697 26 I HA 0.251 4.421 4.170 -0.000 0.000 0.279 26 I C -2.561 173.526 176.117 -0.051 0.000 1.171 26 I CA -1.679 59.590 61.300 -0.051 0.000 1.135 26 I CB 1.365 39.329 38.000 -0.060 0.000 1.445 26 I HN 0.156 nan 8.210 nan 0.000 0.541 27 P HA 0.278 nan 4.420 nan 0.000 0.282 27 P C -0.550 176.727 177.300 -0.039 0.000 1.259 27 P CA -0.299 62.783 63.100 -0.031 0.000 0.826 27 P CB 0.703 32.392 31.700 -0.018 0.000 1.064 28 N N 1.055 119.741 118.700 -0.023 0.000 2.686 28 N HA -0.176 4.564 4.740 -0.000 0.000 0.261 28 N C 1.156 176.623 175.510 -0.071 0.000 1.001 28 N CA 0.441 53.482 53.050 -0.015 0.000 0.764 28 N CB -1.756 36.734 38.487 0.004 0.000 0.898 28 N HN 0.502 nan 8.380 nan 0.000 0.544 29 I N -1.092 119.374 120.570 -0.173 0.000 2.286 29 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 29 I C 1.773 177.618 176.117 -0.452 0.000 1.115 29 I CA 1.642 62.716 61.300 -0.377 0.000 1.392 29 I CB -0.246 37.379 38.000 -0.626 0.000 1.065 29 I HN 0.156 nan 8.210 nan 0.000 0.418 30 F N 0.476 120.428 119.950 0.004 0.000 2.374 30 F HA -0.076 4.451 4.527 -0.000 0.000 0.291 30 F C 2.790 178.594 175.800 0.007 0.000 1.084 30 F CA 0.867 58.869 58.000 0.003 0.000 1.413 30 F CB -0.312 38.685 39.000 -0.004 0.000 1.099 30 F HN 0.012 nan 8.300 nan 0.000 0.534 31 S N -1.361 114.432 115.700 0.156 0.000 2.470 31 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 31 S C 1.224 175.860 174.600 0.061 0.000 1.006 31 S CA 1.344 59.603 58.200 0.098 0.000 0.934 31 S CB -0.056 63.190 63.200 0.077 0.000 0.778 31 S HN 0.380 nan 8.310 nan 0.000 0.517 32 D N 0.735 121.156 120.400 0.036 0.000 2.871 32 D HA 0.438 5.078 4.640 -0.000 0.000 0.291 32 D C 1.958 178.266 176.300 0.013 0.000 1.150 32 D CA 0.722 54.736 54.000 0.023 0.000 0.999 32 D CB -0.384 40.423 40.800 0.011 0.000 1.452 32 D HN 0.230 nan 8.370 nan 0.000 0.465 33 A N 1.507 124.313 122.820 -0.023 0.000 1.837 33 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 33 A C 2.331 179.911 177.584 -0.007 0.000 1.210 33 A CA 1.753 53.768 52.037 -0.037 0.000 0.632 33 A CB -1.309 17.632 19.000 -0.097 0.000 0.843 33 A HN 0.330 nan 8.150 nan 0.000 0.448 34 L N -0.314 120.894 121.223 -0.025 0.000 2.021 34 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 34 L C -0.215 176.726 176.870 0.119 0.000 1.074 34 L CA 2.048 56.911 54.840 0.039 0.000 0.760 34 L CB -1.905 40.180 42.059 0.044 0.000 0.889 34 L HN 0.261 nan 8.230 nan 0.000 0.433 35 P HA -0.181 nan 4.420 nan 0.000 0.215 35 P C 1.238 178.652 177.300 0.189 0.000 1.163 35 P CA 1.493 64.690 63.100 0.161 0.000 0.894 35 P CB -0.099 31.668 31.700 0.113 0.000 0.791 36 N N -0.773 117.995 118.700 0.114 0.000 2.120 36 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 36 N C 1.697 177.256 175.510 0.082 0.000 1.024 36 N CA 1.188 54.288 53.050 0.083 0.000 0.852 36 N CB -0.689 37.825 38.487 0.045 0.000 1.003 36 N HN -0.013 nan 8.380 nan 0.000 0.424 37 V N 1.046 121.015 119.914 0.092 0.000 2.332 37 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 37 V C 2.135 178.305 176.094 0.127 0.000 1.055 37 V CA 1.449 63.800 62.300 0.086 0.000 1.038 37 V CB -0.642 31.227 31.823 0.076 0.000 0.651 37 V HN 0.533 nan 8.190 nan 0.000 0.450 38 W N 1.424 122.752 121.300 0.046 0.000 2.381 38 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 38 W C 2.694 179.286 176.519 0.122 0.000 1.205 38 W CA 2.022 59.416 57.345 0.083 0.000 1.285 38 W CB -0.280 29.210 29.460 0.051 0.000 1.133 38 W HN 0.174 nan 8.180 nan 0.000 0.521 39 R N 0.800 121.312 120.500 0.020 0.000 2.096 39 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 39 R C 2.433 178.642 176.300 -0.151 0.000 1.139 39 R CA 2.004 58.068 56.100 -0.061 0.000 0.952 39 R CB -0.494 29.832 30.300 0.044 0.000 0.854 39 R HN 0.175 nan 8.270 nan 0.000 0.436 40 R N -0.621 119.827 120.500 -0.087 0.000 2.075 40 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 40 R C 2.297 178.505 176.300 -0.155 0.000 1.126 40 R CA 1.568 57.613 56.100 -0.091 0.000 0.963 40 R CB -0.592 29.689 30.300 -0.032 0.000 0.858 40 R HN 0.261 nan 8.270 nan 0.000 0.435 41 F N 1.967 121.722 119.950 -0.326 0.000 2.075 41 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 41 F C 2.283 177.756 175.800 -0.545 0.000 1.113 41 F CA 1.618 59.375 58.000 -0.405 0.000 1.218 41 F CB -0.325 38.401 39.000 -0.457 0.000 0.984 41 F HN -0.141 nan 8.300 nan 0.000 0.472 42 S N 0.181 115.452 115.700 -0.715 0.000 2.359 42 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 42 S C 2.230 176.509 174.600 -0.535 0.000 1.039 42 S CA 1.840 59.596 58.200 -0.740 0.000 1.042 42 S CB -1.012 61.823 63.200 -0.608 0.000 0.915 42 S HN 0.645 nan 8.310 nan 0.000 0.439 43 S N 0.761 116.250 115.700 -0.352 0.000 2.465 43 S HA -0.082 4.388 4.470 -0.000 0.000 0.241 43 S C 1.617 176.062 174.600 -0.257 0.000 1.000 43 S CA 0.805 58.869 58.200 -0.227 0.000 0.964 43 S CB -0.218 62.894 63.200 -0.147 0.000 0.763 43 S HN 0.365 nan 8.310 nan 0.000 0.512 44 Q N 0.125 119.696 119.800 -0.382 0.000 2.402 44 Q HA 0.279 4.619 4.340 -0.000 0.000 0.231 44 Q C 2.365 178.079 176.000 -0.476 0.000 0.888 44 Q CA 0.570 56.162 55.803 -0.351 0.000 0.938 44 Q CB -0.297 28.271 28.738 -0.284 0.000 1.086 44 Q HN 0.489 nan 8.270 nan 0.000 0.543 45 V N 1.156 120.588 119.914 -0.804 0.000 2.313 45 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 45 V C 1.680 177.380 176.094 -0.657 0.000 1.070 45 V CA 1.907 63.647 62.300 -0.935 0.000 1.057 45 V CB -0.706 30.258 31.823 -1.431 0.000 0.653 45 V HN 0.202 nan 8.190 nan 0.000 0.450 46 F N -0.139 119.667 119.950 -0.240 0.000 2.804 46 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 46 F C 1.903 177.616 175.800 -0.146 0.000 1.154 46 F CA 0.340 58.245 58.000 -0.158 0.000 1.401 46 F CB -0.578 38.349 39.000 -0.121 0.000 1.106 46 F HN 0.147 nan 8.300 nan 0.000 0.568 47 K N -0.938 119.415 120.400 -0.078 0.000 2.329 47 K HA 0.135 4.455 4.320 -0.000 0.000 0.198 47 K C 1.825 178.321 176.600 -0.173 0.000 1.085 47 K CA 0.469 56.697 56.287 -0.098 0.000 0.961 47 K CB 0.259 32.691 32.500 -0.112 0.000 0.971 47 K HN 0.027 nan 8.250 nan 0.000 0.502 48 V N 1.228 120.998 119.914 -0.241 0.000 2.341 48 V HA -0.047 4.073 4.120 -0.000 0.000 0.240 48 V C 2.230 178.091 176.094 -0.389 0.000 1.035 48 V CA 1.767 63.851 62.300 -0.360 0.000 1.033 48 V CB -0.462 31.169 31.823 -0.319 0.000 0.678 48 V HN 0.263 nan 8.190 nan 0.000 0.464 49 A N 0.977 123.667 122.820 -0.218 0.000 1.869 49 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 49 A C 0.503 178.089 177.584 0.004 0.000 1.203 49 A CA 2.604 54.603 52.037 -0.064 0.000 0.638 49 A CB -2.162 16.815 19.000 -0.039 0.000 0.831 49 A HN 0.507 nan 8.150 nan 0.000 0.450 50 P HA -0.225 nan 4.420 nan 0.000 0.212 50 P C -1.250 176.083 177.300 0.055 0.000 1.128 50 P CA 2.961 66.087 63.100 0.044 0.000 0.961 50 P CB -1.009 30.705 31.700 0.025 0.000 0.782 51 P HA -0.190 nan 4.420 nan 0.000 0.217 51 P C 1.553 178.996 177.300 0.239 0.000 1.148 51 P CA 1.716 64.850 63.100 0.057 0.000 0.828 51 P CB -0.585 31.094 31.700 -0.036 0.000 0.783 52 F N -0.840 119.139 119.950 0.049 0.000 2.206 52 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 52 F C 2.478 178.342 175.800 0.106 0.000 1.090 52 F CA -0.052 57.985 58.000 0.062 0.000 1.323 52 F CB -0.418 38.603 39.000 0.036 0.000 1.028 52 F HN -0.124 nan 8.300 nan 0.000 0.492 53 L N 0.692 122.093 121.223 0.297 0.000 2.027 53 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 53 L C 2.442 179.470 176.870 0.262 0.000 1.074 53 L CA 2.140 57.127 54.840 0.245 0.000 0.745 53 L CB -1.333 40.831 42.059 0.174 0.000 0.898 53 L HN 0.026 nan 8.230 nan 0.000 0.433 54 G N -0.812 108.108 108.800 0.201 0.000 2.476 54 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 54 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 54 G C 1.613 176.624 174.900 0.184 0.000 1.164 54 G CA 1.050 46.248 45.100 0.163 0.000 0.768 54 G HN 0.677 nan 8.290 nan 0.000 0.560 55 A N 0.146 123.095 122.820 0.214 0.000 1.865 55 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 55 A C 2.229 179.946 177.584 0.221 0.000 1.191 55 A CA 1.900 54.054 52.037 0.195 0.000 0.623 55 A CB -0.873 18.241 19.000 0.188 0.000 0.826 55 A HN 0.521 nan 8.150 nan 0.000 0.444 56 Y N 0.782 121.170 120.300 0.148 0.000 2.114 56 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 56 Y C 1.984 178.024 175.900 0.233 0.000 1.165 56 Y CA 2.042 60.253 58.100 0.184 0.000 1.148 56 Y CB -0.413 38.132 38.460 0.141 0.000 0.972 56 Y HN 0.248 nan 8.280 nan 0.000 0.504 57 L N -0.835 120.477 121.223 0.149 0.000 1.970 57 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 57 L C 2.478 179.378 176.870 0.051 0.000 1.071 57 L CA 1.410 56.285 54.840 0.058 0.000 0.751 57 L CB -1.090 41.053 42.059 0.141 0.000 0.889 57 L HN 0.324 nan 8.230 nan 0.000 0.432 58 L N -0.660 120.633 121.223 0.117 0.000 2.081 58 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 58 L C 2.522 179.496 176.870 0.174 0.000 1.080 58 L CA 1.871 56.816 54.840 0.175 0.000 0.754 58 L CB -0.834 41.316 42.059 0.153 0.000 0.893 58 L HN 0.251 nan 8.230 nan 0.000 0.433 59 Y N -0.323 119.961 120.300 -0.026 0.000 2.145 59 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 59 Y C 2.591 178.402 175.900 -0.149 0.000 1.145 59 Y CA 1.897 59.941 58.100 -0.093 0.000 1.148 59 Y CB -0.713 37.664 38.460 -0.139 0.000 0.981 59 Y HN 0.250 nan 8.280 nan 0.000 0.507 60 S N -0.033 115.364 115.700 -0.506 0.000 2.356 60 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 60 S C 1.585 176.013 174.600 -0.287 0.000 1.032 60 S CA 1.336 59.222 58.200 -0.523 0.000 1.005 60 S CB -1.021 61.932 63.200 -0.411 0.000 0.867 60 S HN 0.765 nan 8.310 nan 0.000 0.449 61 W N 2.496 123.659 121.300 -0.228 0.000 2.311 61 W HA -0.152 4.508 4.660 -0.000 0.000 0.326 61 W C 2.383 178.825 176.519 -0.129 0.000 1.239 61 W CA 1.678 58.943 57.345 -0.133 0.000 1.258 61 W CB -1.240 28.174 29.460 -0.076 0.000 1.165 61 W HN 0.263 nan 8.180 nan 0.000 0.466 62 G N -0.704 107.895 108.800 -0.335 0.000 2.469 62 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 62 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 62 G C 1.392 176.001 174.900 -0.485 0.000 1.136 62 G CA 1.808 46.570 45.100 -0.563 0.000 0.759 62 G HN 0.372 nan 8.290 nan 0.000 0.562 63 T N 0.567 114.842 114.554 -0.465 0.000 2.812 63 T HA -0.066 4.284 4.350 -0.000 0.000 0.264 63 T C 2.496 177.051 174.700 -0.243 0.000 1.042 63 T CA 1.450 63.332 62.100 -0.363 0.000 1.140 63 T CB -0.150 68.385 68.868 -0.556 0.000 0.870 63 T HN 0.407 nan 8.240 nan 0.000 0.445 64 Q N 0.519 120.129 119.800 -0.317 0.000 2.083 64 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 64 Q C 2.370 178.204 176.000 -0.278 0.000 0.969 64 Q CA 1.115 56.775 55.803 -0.238 0.000 0.838 64 Q CB -0.155 28.465 28.738 -0.196 0.000 0.900 64 Q HN 0.358 nan 8.270 nan 0.000 0.436 65 E N 0.726 120.620 120.200 -0.509 0.000 2.209 65 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 65 E C 1.360 177.795 176.600 -0.274 0.000 0.993 65 E CA 0.916 57.001 56.400 -0.526 0.000 0.819 65 E CB -0.201 28.791 29.700 -1.181 0.000 0.745 65 E HN 0.331 nan 8.360 nan 0.000 0.477 66 F N 0.994 120.721 119.950 -0.372 0.000 2.187 66 F HA 0.036 4.563 4.527 -0.000 0.000 0.295 66 F C 1.889 177.590 175.800 -0.164 0.000 1.091 66 F CA 1.196 59.053 58.000 -0.239 0.000 1.308 66 F CB 0.067 38.936 39.000 -0.218 0.000 1.030 66 F HN -0.018 nan 8.300 nan 0.000 0.487 67 E N 0.207 120.291 120.200 -0.194 0.000 2.152 67 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 67 E C 2.308 178.780 176.600 -0.213 0.000 0.983 67 E CA 0.544 56.805 56.400 -0.232 0.000 0.818 67 E CB -0.450 29.185 29.700 -0.108 0.000 0.758 67 E HN 0.433 nan 8.360 nan 0.000 0.467 68 R N 0.754 121.147 120.500 -0.178 0.000 2.092 68 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 68 R C 2.229 178.444 176.300 -0.141 0.000 1.119 68 R CA 0.575 56.595 56.100 -0.133 0.000 0.970 68 R CB -0.069 30.166 30.300 -0.108 0.000 0.864 68 R HN 0.133 nan 8.270 nan 0.000 0.440 69 L N 0.359 121.470 121.223 -0.187 0.000 2.551 69 L HA -0.047 4.293 4.340 -0.000 0.000 0.228 69 L C 1.870 178.621 176.870 -0.198 0.000 1.153 69 L CA 0.859 55.599 54.840 -0.167 0.000 0.851 69 L CB -0.080 41.884 42.059 -0.159 0.000 0.959 69 L HN 0.132 nan 8.230 nan 0.000 0.451 70 K N -0.546 119.703 120.400 -0.251 0.000 2.262 70 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 70 K C 0.682 177.206 176.600 -0.127 0.000 1.049 70 K CA -0.069 56.083 56.287 -0.226 0.000 0.979 70 K CB 0.358 32.682 32.500 -0.293 0.000 0.773 70 K HN 0.146 nan 8.250 nan 0.000 0.474 71 R N 2.362 122.799 120.500 -0.105 0.000 2.707 71 R HA 0.055 4.395 4.340 -0.000 0.000 0.270 71 R C 0.256 176.539 176.300 -0.029 0.000 1.083 71 R CA 0.088 56.154 56.100 -0.058 0.000 1.182 71 R CB 0.089 30.358 30.300 -0.051 0.000 1.084 71 R HN 0.168 nan 8.270 nan 0.000 0.528 72 K N 0.208 120.614 120.400 0.010 0.000 2.110 72 K HA 0.242 4.562 4.320 -0.000 0.000 0.263 72 K C -0.357 176.269 176.600 0.044 0.000 0.975 72 K CA -0.690 55.632 56.287 0.057 0.000 0.895 72 K CB 0.975 33.568 32.500 0.153 0.000 1.060 72 K HN 0.299 nan 8.250 nan 0.000 0.448 73 N N 3.527 122.232 118.700 0.010 0.000 2.439 73 N HA 0.147 4.887 4.740 -0.000 0.000 0.249 73 N C -1.708 173.781 175.510 -0.035 0.000 1.003 73 N CA -2.361 50.672 53.050 -0.027 0.000 0.942 73 N CB 1.124 39.570 38.487 -0.069 0.000 1.115 73 N HN 0.435 nan 8.380 nan 0.000 0.505 74 P HA -0.182 nan 4.420 nan 0.000 0.220 74 P C 0.387 177.677 177.300 -0.016 0.000 1.144 74 P CA 0.839 63.984 63.100 0.074 0.000 0.800 74 P CB 0.078 31.816 31.700 0.063 0.000 0.772 75 A N -0.210 122.568 122.820 -0.070 0.000 2.236 75 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 75 A C 1.213 178.689 177.584 -0.179 0.000 1.287 75 A CA 0.746 52.728 52.037 -0.091 0.000 0.909 75 A CB -0.800 18.160 19.000 -0.066 0.000 0.839 75 A HN 0.097 nan 8.150 nan 0.000 0.486 76 D N -2.342 117.840 120.400 -0.362 0.000 2.500 76 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 76 D C -0.046 175.865 176.300 -0.648 0.000 1.140 76 D CA 0.425 54.084 54.000 -0.568 0.000 0.830 76 D CB 0.219 40.517 40.800 -0.836 0.000 1.055 76 D HN 0.677 nan 8.370 nan 0.000 0.512 77 Y N 0.516 120.811 120.300 -0.008 0.000 2.626 77 Y HA 0.278 4.828 4.550 -0.000 0.000 0.248 77 Y C 1.566 177.462 175.900 -0.006 0.000 1.147 77 Y CA -0.229 57.867 58.100 -0.008 0.000 1.219 77 Y CB 0.746 39.201 38.460 -0.009 0.000 1.279 77 Y HN -0.192 nan 8.280 nan 0.000 0.541 78 E N 1.103 121.347 120.200 0.074 0.000 2.478 78 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 78 E C -0.236 176.387 176.600 0.038 0.000 1.046 78 E CA 0.430 56.860 56.400 0.050 0.000 0.870 78 E CB -0.102 29.609 29.700 0.019 0.000 0.818 78 E HN 0.525 nan 8.360 nan 0.000 0.527 79 N N 2.029 120.752 118.700 0.038 0.000 2.707 79 N HA 0.108 4.848 4.740 -0.000 0.000 0.235 79 N C -1.071 174.465 175.510 0.043 0.000 1.028 79 N CA -0.219 52.848 53.050 0.029 0.000 0.906 79 N CB 0.755 39.248 38.487 0.011 0.000 1.131 79 N HN 0.002 nan 8.380 nan 0.000 0.509 80 D N 0.000 120.423 120.400 0.039 0.000 6.856 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 80 D CA 0.000 54.022 54.000 0.036 0.000 0.868 80 D CB 0.000 40.831 40.800 0.052 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683