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 3l75_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEN 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 0.000 2 I C 0.000 175.767 176.117 -0.584 0.000 0.000 2 I CA 0.000 61.074 61.300 -0.377 0.000 0.000 2 I CB 0.000 37.878 38.000 -0.204 0.000 0.000 3 H N 3.333 122.343 119.070 -0.099 0.000 2.926 3 H HA 0.327 4.883 4.556 0.000 0.000 0.249 3 H C 0.336 175.626 175.328 -0.064 0.000 0.963 3 H CA 0.011 55.986 56.048 -0.122 0.000 1.158 3 H CB 0.448 30.081 29.762 -0.214 0.000 1.445 3 H HN 0.374 nan 8.280 nan 0.000 0.452 4 F N 1.926 121.929 119.950 0.087 0.000 2.571 4 F HA 0.172 4.699 4.527 -0.000 0.000 0.390 4 F C 1.498 177.313 175.800 0.024 0.000 1.043 4 F CA 1.126 59.154 58.000 0.046 0.000 1.164 4 F CB 0.605 39.621 39.000 0.027 0.000 1.049 4 F HN 0.430 nan 8.300 nan 0.000 0.552 5 G N 2.674 111.622 108.800 0.247 0.000 2.480 5 G HA2 -0.244 3.716 3.960 0.000 0.000 0.193 5 G HA3 -0.244 3.716 3.960 0.000 0.000 0.193 5 G C 0.325 175.279 174.900 0.088 0.000 1.004 5 G CA -0.435 44.741 45.100 0.127 0.000 0.696 5 G HN 0.556 nan 8.290 nan 0.000 0.478 6 N N 0.456 119.213 118.700 0.095 0.000 2.365 6 N HA 0.337 5.077 4.740 0.000 0.000 0.257 6 N C 1.588 177.134 175.510 0.061 0.000 1.287 6 N CA -0.062 53.027 53.050 0.065 0.000 0.882 6 N CB 0.814 39.335 38.487 0.057 0.000 1.250 6 N HN 0.350 nan 8.380 nan 0.000 0.507 7 L N 0.210 121.476 121.223 0.073 0.000 2.022 7 L HA 0.253 4.593 4.340 0.000 0.000 0.204 7 L C 0.975 177.861 176.870 0.025 0.000 1.076 7 L CA 0.913 55.780 54.840 0.045 0.000 0.749 7 L CB -0.034 42.066 42.059 0.068 0.000 0.903 7 L HN 0.077 nan 8.230 nan 0.000 0.439 8 A N -0.749 122.089 122.820 0.030 0.000 2.594 8 A HA 0.648 4.968 4.320 0.000 0.000 0.291 8 A C -1.065 176.522 177.584 0.006 0.000 1.105 8 A CA -0.577 51.468 52.037 0.013 0.000 0.694 8 A CB 1.294 20.300 19.000 0.010 0.000 1.291 8 A HN 0.116 nan 8.150 nan 0.000 0.410 9 R N 0.781 121.277 120.500 -0.006 0.000 2.205 9 R HA 0.565 4.905 4.340 0.000 0.000 0.342 9 R C -1.648 174.632 176.300 -0.034 0.000 1.058 9 R CA 0.140 56.228 56.100 -0.019 0.000 0.904 9 R CB 0.280 30.568 30.300 -0.020 0.000 1.089 9 R HN 0.460 nan 8.270 nan 0.000 0.471 10 V N 5.693 125.579 119.914 -0.046 0.000 2.540 10 V HA 0.592 4.712 4.120 0.000 0.000 0.302 10 V C -0.078 175.942 176.094 -0.122 0.000 1.035 10 V CA -0.789 61.472 62.300 -0.065 0.000 0.873 10 V CB 1.870 33.669 31.823 -0.041 0.000 0.992 10 V HN 0.758 nan 8.190 nan 0.000 0.428 11 R N 1.912 122.300 120.500 -0.186 0.000 2.744 11 R HA 0.576 4.916 4.340 0.000 0.000 0.279 11 R C -0.340 175.746 176.300 -0.356 0.000 0.977 11 R CA -1.042 54.815 56.100 -0.406 0.000 0.906 11 R CB 1.494 31.369 30.300 -0.708 0.000 1.197 11 R HN 0.990 nan 8.270 nan 0.000 0.463 12 H N 0.233 119.297 119.070 -0.009 0.000 2.770 12 H HA -0.163 4.393 4.556 0.000 0.000 0.309 12 H C -0.625 174.696 175.328 -0.012 0.000 1.206 12 H CA 0.356 56.399 56.048 -0.009 0.000 1.147 12 H CB -1.443 28.318 29.762 -0.001 0.000 1.422 12 H HN 0.388 nan 8.280 nan 0.000 0.420 13 I N 1.524 122.119 120.570 0.041 0.000 2.436 13 I HA 0.385 4.555 4.170 0.000 0.000 0.289 13 I C 0.318 176.411 176.117 -0.041 0.000 1.010 13 I CA -0.728 60.578 61.300 0.010 0.000 1.098 13 I CB 1.660 39.656 38.000 -0.007 0.000 1.266 13 I HN 0.106 nan 8.210 nan 0.000 0.434 14 I N 4.917 125.445 120.570 -0.070 0.000 2.493 14 I HA 0.486 4.656 4.170 0.000 0.000 0.298 14 I C 0.085 176.008 176.117 -0.324 0.000 0.998 14 I CA -0.466 60.702 61.300 -0.219 0.000 1.137 14 I CB 2.253 40.112 38.000 -0.236 0.000 1.310 14 I HN 0.559 nan 8.210 nan 0.000 0.445 15 T N 1.776 116.049 114.554 -0.468 0.000 2.906 15 T HA 0.670 5.020 4.350 0.000 0.000 0.295 15 T C -1.256 173.116 174.700 -0.545 0.000 1.061 15 T CA -0.677 61.211 62.100 -0.353 0.000 1.000 15 T CB 1.585 70.372 68.868 -0.134 0.000 1.103 15 T HN 0.344 nan 8.240 nan 0.000 0.486 16 Y N 0.245 120.547 120.300 0.003 0.000 2.442 16 Y HA 0.729 5.279 4.550 0.000 0.000 0.344 16 Y C 0.216 176.117 175.900 0.002 0.000 0.976 16 Y CA -0.853 57.249 58.100 0.003 0.000 1.040 16 Y CB 2.729 41.193 38.460 0.005 0.000 1.228 16 Y HN 0.871 nan 8.280 nan 0.000 0.451 17 S N 2.878 118.660 115.700 0.137 0.000 2.564 17 S HA 0.720 5.190 4.470 0.000 0.000 0.274 17 S C -1.314 173.327 174.600 0.068 0.000 1.124 17 S CA -0.900 57.347 58.200 0.079 0.000 0.869 17 S CB 1.629 64.851 63.200 0.037 0.000 1.105 17 S HN 0.474 nan 8.310 nan 0.000 0.472 18 L N 1.440 122.692 121.223 0.049 0.000 2.333 18 L HA 0.589 4.929 4.340 0.000 0.000 0.269 18 L C 0.617 177.510 176.870 0.038 0.000 1.010 18 L CA -0.809 54.058 54.840 0.045 0.000 0.818 18 L CB 1.954 44.036 42.059 0.039 0.000 1.306 18 L HN 0.732 nan 8.230 nan 0.000 0.430 19 S N 1.769 117.504 115.700 0.059 0.000 2.566 19 S HA 0.091 4.561 4.470 0.000 0.000 0.280 19 S C -1.706 172.908 174.600 0.023 0.000 1.343 19 S CA -0.599 57.649 58.200 0.080 0.000 1.036 19 S CB 0.811 64.108 63.200 0.162 0.000 0.866 19 S HN 0.416 nan 8.310 nan 0.000 0.526 20 P HA 0.049 nan 4.420 nan 0.000 0.221 20 P C 0.468 177.596 177.300 -0.286 0.000 1.150 20 P CA 0.999 63.950 63.100 -0.249 0.000 0.800 20 P CB -0.003 31.434 31.700 -0.438 0.000 0.787 21 F N -0.275 119.679 119.950 0.007 0.000 2.748 21 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 21 F C 1.870 177.674 175.800 0.007 0.000 1.154 21 F CA 0.758 58.762 58.000 0.006 0.000 1.446 21 F CB -0.448 38.555 39.000 0.005 0.000 1.112 21 F HN -0.067 nan 8.300 nan 0.000 0.584 22 E N 0.427 120.713 120.200 0.143 0.000 2.481 22 E HA 0.056 4.406 4.350 0.000 0.000 0.198 22 E C 0.474 177.103 176.600 0.050 0.000 1.027 22 E CA 0.149 56.605 56.400 0.092 0.000 0.900 22 E CB 0.126 29.872 29.700 0.077 0.000 0.993 22 E HN 0.552 nan 8.360 nan 0.000 0.482 23 Q N -0.175 119.640 119.800 0.024 0.000 2.587 23 Q HA 0.549 4.889 4.340 0.000 0.000 0.293 23 Q C -0.435 175.560 176.000 -0.008 0.000 1.083 23 Q CA -0.989 54.817 55.803 0.006 0.000 0.792 23 Q CB 1.522 30.258 28.738 -0.003 0.000 1.484 23 Q HN -0.196 nan 8.270 nan 0.000 0.446 24 R N -0.172 120.325 120.500 -0.006 0.000 2.357 24 R HA 0.435 4.775 4.340 0.000 0.000 0.296 24 R C 0.547 176.832 176.300 -0.024 0.000 1.052 24 R CA 0.362 56.457 56.100 -0.009 0.000 0.988 24 R CB 1.184 31.485 30.300 0.001 0.000 1.025 24 R HN 0.852 nan 8.270 nan 0.000 0.469 25 A N 3.907 126.708 122.820 -0.032 0.000 1.873 25 A HA -0.014 4.306 4.320 0.000 0.000 0.215 25 A C 1.044 178.609 177.584 -0.033 0.000 1.186 25 A CA 1.004 53.016 52.037 -0.042 0.000 0.616 25 A CB -0.056 18.917 19.000 -0.044 0.000 0.823 25 A HN 0.648 nan 8.150 nan 0.000 0.442 26 I N 1.380 121.934 120.570 -0.027 0.000 2.668 26 I HA 0.261 4.431 4.170 0.000 0.000 0.276 26 I C -2.605 173.498 176.117 -0.024 0.000 1.139 26 I CA -1.618 59.663 61.300 -0.031 0.000 1.133 26 I CB 1.599 39.576 38.000 -0.037 0.000 1.327 26 I HN 0.158 nan 8.210 nan 0.000 0.520 27 P HA 0.328 nan 4.420 nan 0.000 0.285 27 P C -0.509 176.786 177.300 -0.008 0.000 1.269 27 P CA -0.331 62.766 63.100 -0.006 0.000 0.844 27 P CB 0.888 32.587 31.700 -0.001 0.000 1.094 28 N N 0.932 119.639 118.700 0.012 0.000 2.705 28 N HA -0.169 4.571 4.740 0.000 0.000 0.255 28 N C 1.225 176.724 175.510 -0.018 0.000 1.008 28 N CA 0.433 53.496 53.050 0.023 0.000 0.742 28 N CB -1.624 36.877 38.487 0.023 0.000 0.906 28 N HN 0.503 nan 8.380 nan 0.000 0.541 29 I N -0.916 119.609 120.570 -0.075 0.000 2.163 29 I HA -0.283 3.887 4.170 0.000 0.000 0.243 29 I C 1.822 177.715 176.117 -0.373 0.000 1.085 29 I CA 1.799 62.936 61.300 -0.271 0.000 1.347 29 I CB -0.244 37.484 38.000 -0.453 0.000 1.044 29 I HN 0.127 nan 8.210 nan 0.000 0.408 30 F N 0.473 120.425 119.950 0.005 0.000 2.317 30 F HA -0.087 4.440 4.527 0.000 0.000 0.293 30 F C 2.826 178.630 175.800 0.007 0.000 1.085 30 F CA 1.005 59.006 58.000 0.003 0.000 1.390 30 F CB -0.501 38.496 39.000 -0.005 0.000 1.077 30 F HN 0.020 nan 8.300 nan 0.000 0.517 31 S N -1.373 114.429 115.700 0.170 0.000 2.461 31 S HA -0.093 4.377 4.470 0.000 0.000 0.228 31 S C 1.155 175.794 174.600 0.065 0.000 1.005 31 S CA 1.515 59.778 58.200 0.104 0.000 0.942 31 S CB -0.110 63.139 63.200 0.082 0.000 0.776 31 S HN 0.359 nan 8.310 nan 0.000 0.514 32 D N 0.428 120.852 120.400 0.040 0.000 2.760 32 D HA 0.470 5.110 4.640 0.000 0.000 0.285 32 D C 1.982 178.288 176.300 0.010 0.000 1.178 32 D CA 0.647 54.663 54.000 0.026 0.000 1.031 32 D CB -0.331 40.480 40.800 0.018 0.000 1.544 32 D HN 0.238 nan 8.370 nan 0.000 0.468 33 A N 1.183 123.987 122.820 -0.026 0.000 1.842 33 A HA -0.144 4.176 4.320 0.000 0.000 0.217 33 A C 2.228 179.798 177.584 -0.024 0.000 1.206 33 A CA 1.605 53.617 52.037 -0.043 0.000 0.630 33 A CB -1.230 17.712 19.000 -0.097 0.000 0.839 33 A HN 0.304 nan 8.150 nan 0.000 0.447 34 L N -0.442 120.745 121.223 -0.059 0.000 2.012 34 L HA -0.158 4.182 4.340 0.000 0.000 0.210 34 L C -0.347 176.576 176.870 0.089 0.000 1.073 34 L CA 1.761 56.595 54.840 -0.009 0.000 0.748 34 L CB -1.653 40.371 42.059 -0.058 0.000 0.891 34 L HN 0.255 nan 8.230 nan 0.000 0.431 35 P HA -0.152 nan 4.420 nan 0.000 0.216 35 P C 1.174 178.579 177.300 0.175 0.000 1.150 35 P CA 1.358 64.544 63.100 0.144 0.000 0.843 35 P CB -0.063 31.699 31.700 0.104 0.000 0.787 36 N N -0.924 117.840 118.700 0.108 0.000 2.216 36 N HA -0.068 4.672 4.740 0.000 0.000 0.183 36 N C 1.636 177.200 175.510 0.090 0.000 1.017 36 N CA 0.950 54.051 53.050 0.084 0.000 0.861 36 N CB -0.430 38.084 38.487 0.045 0.000 0.986 36 N HN -0.004 nan 8.380 nan 0.000 0.428 37 V N 0.892 120.866 119.914 0.101 0.000 2.343 37 V HA -0.207 3.913 4.120 0.000 0.000 0.247 37 V C 2.100 178.298 176.094 0.172 0.000 1.051 37 V CA 1.307 63.669 62.300 0.103 0.000 1.036 37 V CB -0.578 31.294 31.823 0.082 0.000 0.654 37 V HN 0.522 nan 8.190 nan 0.000 0.451 38 W N 1.379 122.711 121.300 0.054 0.000 2.381 38 W HA -0.187 4.473 4.660 0.000 0.000 0.301 38 W C 2.697 179.294 176.519 0.129 0.000 1.205 38 W CA 1.922 59.328 57.345 0.101 0.000 1.285 38 W CB -0.186 29.313 29.460 0.064 0.000 1.133 38 W HN 0.173 nan 8.180 nan 0.000 0.521 39 R N 0.656 121.179 120.500 0.037 0.000 2.094 39 R HA -0.218 4.122 4.340 0.000 0.000 0.239 39 R C 2.508 178.718 176.300 -0.150 0.000 1.137 39 R CA 2.193 58.252 56.100 -0.068 0.000 0.943 39 R CB -0.528 29.788 30.300 0.027 0.000 0.850 39 R HN 0.126 nan 8.270 nan 0.000 0.433 40 R N -0.449 120.008 120.500 -0.072 0.000 2.080 40 R HA -0.192 4.148 4.340 0.000 0.000 0.236 40 R C 2.323 178.538 176.300 -0.142 0.000 1.137 40 R CA 1.806 57.860 56.100 -0.078 0.000 0.943 40 R CB -0.798 29.492 30.300 -0.016 0.000 0.846 40 R HN 0.272 nan 8.270 nan 0.000 0.431 41 F N 2.165 121.954 119.950 -0.269 0.000 2.043 41 F HA -0.281 4.246 4.527 0.000 0.000 0.297 41 F C 2.341 177.853 175.800 -0.479 0.000 1.121 41 F CA 1.961 59.757 58.000 -0.341 0.000 1.199 41 F CB -0.589 38.190 39.000 -0.368 0.000 0.968 41 F HN -0.104 nan 8.300 nan 0.000 0.478 42 S N 0.241 115.463 115.700 -0.797 0.000 2.368 42 S HA -0.292 4.178 4.470 0.000 0.000 0.226 42 S C 2.102 176.354 174.600 -0.579 0.000 1.044 42 S CA 1.979 59.676 58.200 -0.838 0.000 1.062 42 S CB -1.172 61.585 63.200 -0.737 0.000 0.931 42 S HN 0.643 nan 8.310 nan 0.000 0.440 43 S N 0.346 115.817 115.700 -0.381 0.000 2.595 43 S HA 0.031 4.501 4.470 0.000 0.000 0.235 43 S C 1.396 175.848 174.600 -0.247 0.000 0.974 43 S CA 0.516 58.574 58.200 -0.237 0.000 0.942 43 S CB -0.106 63.003 63.200 -0.152 0.000 0.766 43 S HN 0.348 nan 8.310 nan 0.000 0.536 44 Q N -0.075 119.499 119.800 -0.376 0.000 2.288 44 Q HA 0.279 4.619 4.340 0.000 0.000 0.256 44 Q C 2.105 177.851 176.000 -0.423 0.000 0.835 44 Q CA 0.452 56.064 55.803 -0.318 0.000 0.958 44 Q CB 0.123 28.716 28.738 -0.243 0.000 1.125 44 Q HN 0.499 nan 8.270 nan 0.000 0.513 45 V N 0.697 120.165 119.914 -0.744 0.000 2.380 45 V HA -0.230 3.890 4.120 0.000 0.000 0.251 45 V C 1.647 177.383 176.094 -0.597 0.000 1.063 45 V CA 1.768 63.560 62.300 -0.846 0.000 1.055 45 V CB -0.737 30.280 31.823 -1.343 0.000 0.657 45 V HN 0.156 nan 8.190 nan 0.000 0.455 46 F N -0.091 119.726 119.950 -0.221 0.000 2.797 46 F HA 0.184 4.711 4.527 0.000 0.000 0.302 46 F C 1.990 177.713 175.800 -0.129 0.000 1.130 46 F CA 0.259 58.174 58.000 -0.142 0.000 1.387 46 F CB -0.526 38.406 39.000 -0.114 0.000 1.107 46 F HN 0.101 nan 8.300 nan 0.000 0.577 47 K N -0.648 119.724 120.400 -0.046 0.000 2.214 47 K HA 0.086 4.406 4.320 0.000 0.000 0.201 47 K C 1.912 178.435 176.600 -0.129 0.000 1.049 47 K CA 0.562 56.807 56.287 -0.071 0.000 0.978 47 K CB 0.070 32.516 32.500 -0.090 0.000 0.842 47 K HN 0.001 nan 8.250 nan 0.000 0.474 48 V N 1.311 121.126 119.914 -0.165 0.000 2.284 48 V HA -0.120 4.000 4.120 0.000 0.000 0.236 48 V C 2.206 178.174 176.094 -0.210 0.000 1.044 48 V CA 1.879 64.049 62.300 -0.218 0.000 1.019 48 V CB -0.710 31.035 31.823 -0.129 0.000 0.657 48 V HN 0.318 nan 8.190 nan 0.000 0.465 49 A N 0.917 123.693 122.820 -0.073 0.000 1.909 49 A HA -0.272 4.048 4.320 0.000 0.000 0.221 49 A C 0.520 178.137 177.584 0.054 0.000 1.223 49 A CA 2.927 54.991 52.037 0.045 0.000 0.658 49 A CB -2.325 16.684 19.000 0.016 0.000 0.831 49 A HN 0.534 nan 8.150 nan 0.000 0.462 50 P HA -0.210 nan 4.420 nan 0.000 0.214 50 P C -1.236 176.073 177.300 0.016 0.000 1.164 50 P CA 2.886 66.011 63.100 0.041 0.000 0.942 50 P CB -0.975 30.740 31.700 0.024 0.000 0.791 51 P HA -0.180 nan 4.420 nan 0.000 0.218 51 P C 1.492 178.822 177.300 0.050 0.000 1.148 51 P CA 1.646 64.696 63.100 -0.083 0.000 0.822 51 P CB -0.581 30.986 31.700 -0.220 0.000 0.784 52 F N -0.728 119.252 119.950 0.051 0.000 2.206 52 F HA -0.110 4.417 4.527 0.000 0.000 0.298 52 F C 2.496 178.365 175.800 0.114 0.000 1.090 52 F CA -0.054 57.985 58.000 0.065 0.000 1.323 52 F CB -0.562 38.460 39.000 0.037 0.000 1.028 52 F HN -0.145 nan 8.300 nan 0.000 0.492 53 L N 0.620 122.018 121.223 0.292 0.000 2.017 53 L HA -0.045 4.295 4.340 0.000 0.000 0.208 53 L C 2.433 179.460 176.870 0.261 0.000 1.073 53 L CA 2.159 57.154 54.840 0.257 0.000 0.745 53 L CB -1.286 40.883 42.059 0.184 0.000 0.894 53 L HN 0.051 nan 8.230 nan 0.000 0.432 54 G N -0.876 108.035 108.800 0.185 0.000 2.446 54 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 54 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 54 G C 1.602 176.602 174.900 0.166 0.000 1.168 54 G CA 0.960 46.145 45.100 0.141 0.000 0.771 54 G HN 0.663 nan 8.290 nan 0.000 0.551 55 A N -0.055 122.890 122.820 0.209 0.000 1.877 55 A HA -0.055 4.265 4.320 0.000 0.000 0.216 55 A C 2.232 179.960 177.584 0.239 0.000 1.186 55 A CA 1.786 53.950 52.037 0.211 0.000 0.620 55 A CB -0.765 18.380 19.000 0.241 0.000 0.822 55 A HN 0.485 nan 8.150 nan 0.000 0.443 56 Y N 0.763 121.167 120.300 0.172 0.000 2.151 56 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 56 Y C 1.928 177.973 175.900 0.242 0.000 1.166 56 Y CA 1.870 60.086 58.100 0.193 0.000 1.163 56 Y CB -0.355 38.194 38.460 0.148 0.000 0.974 56 Y HN 0.242 nan 8.280 nan 0.000 0.511 57 L N -1.078 120.183 121.223 0.063 0.000 1.988 57 L HA -0.213 4.127 4.340 0.000 0.000 0.207 57 L C 2.440 179.326 176.870 0.026 0.000 1.071 57 L CA 1.210 56.042 54.840 -0.013 0.000 0.744 57 L CB -1.012 41.100 42.059 0.087 0.000 0.893 57 L HN 0.285 nan 8.230 nan 0.000 0.433 58 L N -0.591 120.691 121.223 0.098 0.000 2.051 58 L HA -0.303 4.037 4.340 0.000 0.000 0.214 58 L C 2.496 179.479 176.870 0.187 0.000 1.076 58 L CA 1.898 56.834 54.840 0.160 0.000 0.758 58 L CB -0.832 41.312 42.059 0.140 0.000 0.890 58 L HN 0.241 nan 8.230 nan 0.000 0.433 59 Y N -0.211 120.087 120.300 -0.004 0.000 2.049 59 Y HA -0.267 4.283 4.550 0.000 0.000 0.277 59 Y C 2.709 178.557 175.900 -0.088 0.000 1.143 59 Y CA 1.999 60.069 58.100 -0.049 0.000 1.115 59 Y CB -0.938 37.468 38.460 -0.090 0.000 0.975 59 Y HN 0.221 nan 8.280 nan 0.000 0.487 60 S N 0.173 115.622 115.700 -0.419 0.000 2.378 60 S HA -0.313 4.157 4.470 0.000 0.000 0.229 60 S C 1.587 176.043 174.600 -0.241 0.000 1.052 60 S CA 1.778 59.713 58.200 -0.443 0.000 1.084 60 S CB -1.121 61.878 63.200 -0.335 0.000 0.950 60 S HN 0.763 nan 8.310 nan 0.000 0.440 61 W N 2.035 123.206 121.300 -0.215 0.000 2.322 61 W HA -0.123 4.537 4.660 0.000 0.000 0.326 61 W C 2.449 178.896 176.519 -0.119 0.000 1.224 61 W CA 1.662 58.931 57.345 -0.127 0.000 1.257 61 W CB -1.282 28.133 29.460 -0.075 0.000 1.174 61 W HN 0.271 nan 8.180 nan 0.000 0.460 62 G N -0.606 108.107 108.800 -0.146 0.000 2.503 62 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 62 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 62 G C 1.380 176.042 174.900 -0.397 0.000 1.131 62 G CA 1.856 46.722 45.100 -0.390 0.000 0.756 62 G HN 0.375 nan 8.290 nan 0.000 0.572 63 T N 0.537 114.856 114.554 -0.392 0.000 2.732 63 T HA -0.083 4.267 4.350 0.000 0.000 0.261 63 T C 2.481 177.043 174.700 -0.230 0.000 1.040 63 T CA 1.479 63.382 62.100 -0.328 0.000 1.145 63 T CB -0.217 68.325 68.868 -0.542 0.000 0.866 63 T HN 0.382 nan 8.240 nan 0.000 0.427 64 Q N 0.419 120.038 119.800 -0.302 0.000 2.084 64 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 64 Q C 2.423 178.248 176.000 -0.292 0.000 0.978 64 Q CA 1.357 57.015 55.803 -0.241 0.000 0.844 64 Q CB -0.167 28.449 28.738 -0.203 0.000 0.898 64 Q HN 0.371 nan 8.270 nan 0.000 0.426 65 E N 0.601 120.486 120.200 -0.525 0.000 2.110 65 E HA -0.196 4.154 4.350 0.000 0.000 0.193 65 E C 1.452 177.882 176.600 -0.283 0.000 0.988 65 E CA 0.973 57.043 56.400 -0.550 0.000 0.804 65 E CB -0.274 28.726 29.700 -1.166 0.000 0.745 65 E HN 0.327 nan 8.360 nan 0.000 0.458 66 F N 1.322 121.053 119.950 -0.364 0.000 2.134 66 F HA -0.093 4.434 4.527 0.000 0.000 0.299 66 F C 1.920 177.622 175.800 -0.163 0.000 1.097 66 F CA 1.556 59.419 58.000 -0.228 0.000 1.264 66 F CB -0.045 38.837 39.000 -0.197 0.000 1.001 66 F HN 0.009 nan 8.300 nan 0.000 0.479 67 E N 0.132 120.205 120.200 -0.212 0.000 2.208 67 E HA -0.169 4.181 4.350 0.000 0.000 0.193 67 E C 2.348 178.813 176.600 -0.224 0.000 0.988 67 E CA 0.573 56.820 56.400 -0.256 0.000 0.828 67 E CB -0.467 29.162 29.700 -0.119 0.000 0.763 67 E HN 0.451 nan 8.360 nan 0.000 0.478 68 R N 0.722 121.108 120.500 -0.190 0.000 2.115 68 R HA -0.013 4.327 4.340 0.000 0.000 0.230 68 R C 2.069 178.280 176.300 -0.149 0.000 1.111 68 R CA 0.601 56.614 56.100 -0.146 0.000 0.976 68 R CB -0.064 30.158 30.300 -0.130 0.000 0.870 68 R HN 0.123 nan 8.270 nan 0.000 0.445 69 L N 0.351 121.458 121.223 -0.193 0.000 2.610 69 L HA 0.010 4.350 4.340 0.000 0.000 0.232 69 L C 1.651 178.401 176.870 -0.202 0.000 1.149 69 L CA 0.660 55.397 54.840 -0.171 0.000 0.872 69 L CB 0.042 42.006 42.059 -0.157 0.000 0.992 69 L HN 0.076 nan 8.230 nan 0.000 0.447 70 K N -0.783 119.473 120.400 -0.240 0.000 2.352 70 K HA 0.126 4.446 4.320 0.000 0.000 0.194 70 K C 0.712 177.236 176.600 -0.126 0.000 1.038 70 K CA -0.248 55.908 56.287 -0.218 0.000 1.023 70 K CB 0.494 32.823 32.500 -0.285 0.000 0.840 70 K HN 0.104 nan 8.250 nan 0.000 0.519 71 R N 1.961 122.397 120.500 -0.107 0.000 2.707 71 R HA 0.117 4.457 4.340 0.000 0.000 0.270 71 R C 0.169 176.450 176.300 -0.032 0.000 1.083 71 R CA 0.084 56.147 56.100 -0.061 0.000 1.182 71 R CB 0.360 30.626 30.300 -0.057 0.000 1.084 71 R HN -0.109 nan 8.270 nan 0.000 0.528 72 K N 1.677 122.080 120.400 0.005 0.000 2.218 72 K HA 0.112 4.432 4.320 0.000 0.000 0.276 72 K C 0.201 176.816 176.600 0.024 0.000 1.022 72 K CA -0.612 55.707 56.287 0.054 0.000 0.946 72 K CB 0.442 33.024 32.500 0.137 0.000 1.000 72 K HN 0.353 nan 8.250 nan 0.000 0.468 73 N N 4.032 122.721 118.700 -0.019 0.000 2.589 73 N HA 0.137 4.877 4.740 0.000 0.000 0.232 73 N C -1.660 173.789 175.510 -0.101 0.000 1.015 73 N CA -2.097 50.912 53.050 -0.068 0.000 0.931 73 N CB 0.830 39.253 38.487 -0.107 0.000 1.150 73 N HN 0.198 nan 8.380 nan 0.000 0.512 74 P HA -0.241 nan 4.420 nan 0.000 0.218 74 P C 0.562 177.832 177.300 -0.051 0.000 1.150 74 P CA 1.085 64.202 63.100 0.028 0.000 0.841 74 P CB 0.139 31.860 31.700 0.035 0.000 0.784 75 A N -0.537 122.225 122.820 -0.097 0.000 2.255 75 A HA -0.076 4.244 4.320 0.000 0.000 0.206 75 A C 1.608 179.074 177.584 -0.197 0.000 1.193 75 A CA 0.906 52.878 52.037 -0.107 0.000 0.794 75 A CB -0.790 18.163 19.000 -0.078 0.000 0.794 75 A HN 0.106 nan 8.150 nan 0.000 0.481 76 D N -1.882 118.272 120.400 -0.410 0.000 2.389 76 D HA 0.097 4.737 4.640 0.000 0.000 0.206 76 D C -0.107 175.805 176.300 -0.646 0.000 1.055 76 D CA 0.688 54.316 54.000 -0.620 0.000 0.856 76 D CB 0.171 40.403 40.800 -0.947 0.000 0.957 76 D HN 0.724 nan 8.370 nan 0.000 0.509 77 Y N 0.080 120.375 120.300 -0.009 0.000 2.738 77 Y HA 0.274 4.824 4.550 0.000 0.000 0.249 77 Y C 1.628 177.524 175.900 -0.007 0.000 1.157 77 Y CA -0.386 57.709 58.100 -0.008 0.000 1.189 77 Y CB 0.398 38.852 38.460 -0.009 0.000 1.262 77 Y HN -0.207 nan 8.280 nan 0.000 0.554 78 E N 1.497 121.740 120.200 0.071 0.000 2.085 78 E HA -0.126 4.224 4.350 0.000 0.000 0.194 78 E C 0.098 176.726 176.600 0.046 0.000 0.994 78 E CA 1.142 57.572 56.400 0.050 0.000 0.801 78 E CB 0.004 29.712 29.700 0.014 0.000 0.743 78 E HN 0.596 nan 8.360 nan 0.000 0.453 79 N N 0.000 118.723 118.700 0.039 0.000 1.763 79 N HA 0.000 4.740 4.740 0.000 0.000 0.220 79 N CA 0.000 53.069 53.050 0.032 0.000 0.885 79 N CB 0.000 38.497 38.487 0.017 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667