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 2w8x_1_A DATA FIRST_RESID 11 DATA SEQUENCE FNcNKREGPc SQRSLcEcDP NLQLGRHSDQ LWHYNLRTNR cERGGYRDNc DATA SEQUENCE NSHSSSGAcV MAcERIHHHH HH 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 11 F HA 0.000 nan 4.527 nan 0.000 0.000 11 F C 0.000 175.805 175.800 0.009 0.000 0.000 11 F CA 0.000 58.008 58.000 0.014 0.000 0.000 11 F CB 0.000 39.010 39.000 0.017 0.000 0.000 12 N N 0.080 118.921 118.700 0.234 0.000 2.518 12 N HA 0.333 2.227 4.740 -4.743 0.000 0.266 12 N C -0.158 175.483 175.510 0.218 0.000 1.196 12 N CA -0.096 53.043 53.050 0.149 0.000 0.947 12 N CB 1.243 39.788 38.487 0.097 0.000 1.098 12 N HN 0.806 nan 8.380 nan 0.000 0.450 13 c N 1.434 120.118 118.600 0.139 0.000 3.392 13 c HA 0.330 2.054 4.570 -4.743 0.000 0.301 13 c C 0.427 174.557 174.090 0.066 0.000 1.354 13 c CA -0.556 55.849 56.329 0.127 0.000 1.732 13 c CB -1.431 41.156 42.510 0.127 0.000 2.269 13 c HN 0.740 nan 8.230 nan 0.000 0.673 14 N N 1.610 120.338 118.700 0.046 0.000 2.527 14 N HA 0.165 2.059 4.740 -4.743 0.000 0.236 14 N C 0.874 176.399 175.510 0.024 0.000 0.999 14 N CA 0.119 53.185 53.050 0.027 0.000 0.935 14 N CB 0.485 38.981 38.487 0.015 0.000 1.132 14 N HN 0.312 nan 8.380 nan 0.000 0.511 15 K N 2.195 122.607 120.400 0.021 0.000 2.211 15 K HA -0.072 1.402 4.320 -4.743 0.000 0.204 15 K C 1.212 177.818 176.600 0.011 0.000 1.047 15 K CA 0.938 57.232 56.287 0.012 0.000 0.935 15 K CB 0.316 32.819 32.500 0.005 0.000 0.728 15 K HN 0.495 nan 8.250 nan 0.000 0.452 16 R N 0.543 121.050 120.500 0.012 0.000 2.193 16 R HA -0.048 1.446 4.340 -4.743 0.000 0.213 16 R C 1.420 177.726 176.300 0.009 0.000 1.055 16 R CA 0.843 56.949 56.100 0.010 0.000 0.995 16 R CB 0.182 30.488 30.300 0.010 0.000 0.893 16 R HN 0.282 nan 8.270 nan 0.000 0.459 17 E N -0.763 119.443 120.200 0.011 0.000 2.473 17 E HA 0.161 1.665 4.350 -4.743 0.000 0.204 17 E C 0.477 177.084 176.600 0.013 0.000 0.994 17 E CA 0.020 56.426 56.400 0.010 0.000 0.945 17 E CB 1.357 31.062 29.700 0.008 0.000 0.990 17 E HN 0.250 nan 8.360 nan 0.000 0.493 18 G N 1.722 110.532 108.800 0.016 0.000 2.441 18 G HA2 0.240 1.354 3.960 -4.743 0.000 0.294 18 G HA3 0.240 1.354 3.960 -4.743 0.000 0.294 18 G C -3.057 171.855 174.900 0.019 0.000 1.393 18 G CA -0.967 44.144 45.100 0.018 0.000 0.796 18 G HN -0.234 nan 8.290 nan 0.000 0.494 19 P HA 0.447 nan 4.420 nan 0.000 0.274 19 P C -0.511 176.800 177.300 0.019 0.000 1.246 19 P CA -0.334 62.774 63.100 0.013 0.000 0.795 19 P CB 1.204 32.911 31.700 0.011 0.000 1.006 20 c N 1.224 119.825 118.600 0.003 0.000 2.264 20 c HA 0.401 2.125 4.570 -4.743 0.000 0.324 20 c C 1.247 175.323 174.090 -0.024 0.000 1.267 20 c CA -0.166 56.158 56.329 -0.007 0.000 1.618 20 c CB -0.153 42.339 42.510 -0.030 0.000 2.278 20 c HN 0.647 nan 8.230 nan 0.000 0.499 21 S N 3.572 119.254 115.700 -0.030 0.000 2.608 21 S HA 0.093 1.717 4.470 -4.743 0.000 0.261 21 S C 1.023 175.569 174.600 -0.090 0.000 1.314 21 S CA -0.155 58.013 58.200 -0.052 0.000 0.992 21 S CB 0.690 63.860 63.200 -0.050 0.000 0.935 21 S HN 0.728 nan 8.310 nan 0.000 0.564 22 Q N 0.974 120.733 119.800 -0.067 0.000 2.170 22 Q HA -0.088 1.406 4.340 -4.743 0.000 0.203 22 Q C 2.256 178.203 176.000 -0.089 0.000 0.976 22 Q CA 1.507 57.277 55.803 -0.054 0.000 0.858 22 Q CB -0.426 28.301 28.738 -0.019 0.000 0.907 22 Q HN 0.726 nan 8.270 nan 0.000 0.433 23 R N 0.142 120.547 120.500 -0.158 0.000 2.075 23 R HA -0.035 1.458 4.340 -4.743 0.000 0.232 23 R C 2.518 178.462 176.300 -0.595 0.000 1.126 23 R CA 1.310 57.225 56.100 -0.307 0.000 0.963 23 R CB -0.164 29.892 30.300 -0.407 0.000 0.858 23 R HN 0.129 nan 8.270 nan 0.000 0.435 24 S N 1.478 116.810 115.700 -0.613 0.000 2.383 24 S HA -0.114 1.510 4.470 -4.743 0.000 0.229 24 S C 1.946 176.419 174.600 -0.212 0.000 1.030 24 S CA 1.071 58.988 58.200 -0.472 0.000 1.002 24 S CB -0.257 62.848 63.200 -0.158 0.000 0.829 24 S HN 0.243 nan 8.310 nan 0.000 0.467 25 L N 0.160 121.280 121.223 -0.171 0.000 2.187 25 L HA -0.172 1.321 4.340 -4.743 0.000 0.213 25 L C 1.848 178.725 176.870 0.011 0.000 1.100 25 L CA 0.780 55.578 54.840 -0.070 0.000 0.765 25 L CB -0.590 41.457 42.059 -0.021 0.000 0.904 25 L HN 0.473 nan 8.230 nan 0.000 0.437 26 c N -2.144 116.338 118.600 -0.197 0.000 3.294 26 c HA 0.103 1.827 4.570 -4.743 0.000 0.441 26 c C 2.218 176.265 174.090 -0.072 0.000 1.364 26 c CA -0.445 55.748 56.329 -0.225 0.000 2.059 26 c CB 0.218 42.193 42.510 -0.891 0.000 2.925 26 c HN 0.414 nan 8.230 nan 0.000 0.633 27 E N -0.004 120.083 120.200 -0.188 0.000 2.431 27 E HA 0.065 1.569 4.350 -4.743 0.000 0.200 27 E C 0.242 176.970 176.600 0.213 0.000 0.995 27 E CA 0.031 56.436 56.400 0.007 0.000 0.915 27 E CB 0.265 29.925 29.700 -0.067 0.000 0.930 27 E HN 0.488 nan 8.360 nan 0.000 0.496 28 c N 2.998 121.718 118.600 0.200 0.000 2.611 28 c HA -0.013 1.710 4.570 -4.743 0.000 0.416 28 c C 0.693 174.889 174.090 0.178 0.000 1.366 28 c CA -0.856 55.627 56.329 0.257 0.000 1.761 28 c CB -0.457 42.174 42.510 0.202 0.000 2.619 28 c HN 0.306 nan 8.230 nan 0.000 0.606 29 D N 5.395 125.879 120.400 0.140 0.000 2.412 29 D HA 0.030 1.824 4.640 -4.743 0.000 0.257 29 D C -0.871 175.486 176.300 0.095 0.000 1.217 29 D CA -1.561 52.498 54.000 0.099 0.000 0.897 29 D CB 0.785 41.620 40.800 0.058 0.000 1.132 29 D HN 0.367 nan 8.370 nan 0.000 0.493 30 P HA -0.078 nan 4.420 nan 0.000 0.230 30 P C 0.460 177.815 177.300 0.092 0.000 1.158 30 P CA 0.451 63.614 63.100 0.105 0.000 0.769 30 P CB 0.418 32.165 31.700 0.078 0.000 0.807 31 N N -0.252 118.478 118.700 0.050 0.000 2.467 31 N HA 0.057 1.951 4.740 -4.743 0.000 0.184 31 N C 0.733 176.185 175.510 -0.097 0.000 1.106 31 N CA 0.133 53.216 53.050 0.056 0.000 0.892 31 N CB -0.123 38.374 38.487 0.016 0.000 0.969 31 N HN 0.279 nan 8.380 nan 0.000 0.454 32 L N 1.802 122.966 121.223 -0.098 0.000 2.477 32 L HA 0.021 1.515 4.340 -4.743 0.000 0.272 32 L C 0.703 177.299 176.870 -0.458 0.000 1.157 32 L CA 0.196 54.922 54.840 -0.189 0.000 0.889 32 L CB 0.366 42.379 42.059 -0.078 0.000 1.158 32 L HN -0.086 nan 8.230 nan 0.000 0.473 33 Q N 5.442 124.885 119.800 -0.595 0.000 3.247 33 Q HA 0.242 1.736 4.340 -4.743 0.000 0.326 33 Q C -0.826 174.949 176.000 -0.374 0.000 1.402 33 Q CA -0.030 55.231 55.803 -0.904 0.000 0.994 33 Q CB 0.048 28.423 28.738 -0.605 0.000 1.647 33 Q HN 0.560 nan 8.270 nan 0.000 0.523 34 L N 1.173 122.257 121.223 -0.232 0.000 2.259 34 L HA 0.483 1.977 4.340 -4.743 0.000 0.288 34 L C 0.793 177.693 176.870 0.051 0.000 1.051 34 L CA -0.242 54.568 54.840 -0.051 0.000 0.824 34 L CB 0.713 42.760 42.059 -0.021 0.000 1.206 34 L HN 0.584 nan 8.230 nan 0.000 0.429 35 G N 3.090 111.922 108.800 0.053 0.000 2.829 35 G HA2 -0.203 0.911 3.960 -4.743 0.000 0.628 35 G HA3 -0.203 0.911 3.960 -4.743 0.000 0.628 35 G C -0.403 174.601 174.900 0.174 0.000 1.412 35 G CA -0.864 44.291 45.100 0.092 0.000 0.864 35 G HN 0.581 nan 8.290 nan 0.000 0.544 36 R N 0.284 120.867 120.500 0.138 0.000 2.543 36 R HA 0.163 1.657 4.340 -4.743 0.000 0.277 36 R C 0.889 177.295 176.300 0.176 0.000 1.074 36 R CA -0.529 55.668 56.100 0.160 0.000 1.076 36 R CB 0.449 30.801 30.300 0.087 0.000 0.993 36 R HN 0.668 nan 8.270 nan 0.000 0.459 37 H N 0.834 119.950 119.070 0.076 0.000 2.815 37 H HA 0.014 4.386 4.556 -0.307 0.000 0.350 37 H C -0.721 174.530 175.328 -0.128 0.000 1.080 37 H CA 0.823 56.758 56.048 -0.189 0.000 1.433 37 H CB 1.089 30.677 29.762 -0.290 0.000 1.432 37 H HN 0.380 nan 8.280 nan 0.000 0.592 38 S N 3.086 118.380 115.700 -0.678 0.000 2.594 38 S HA 0.129 1.753 4.470 -4.743 0.000 0.296 38 S C 0.224 174.516 174.600 -0.514 0.000 1.124 38 S CA -0.892 57.071 58.200 -0.394 0.000 1.011 38 S CB 1.088 64.154 63.200 -0.224 0.000 1.016 38 S HN 0.676 nan 8.310 nan 0.000 0.485 39 D N 3.031 123.307 120.400 -0.207 0.000 2.219 39 D HA -0.031 1.763 4.640 -4.743 0.000 0.205 39 D C 1.305 177.478 176.300 -0.211 0.000 0.970 39 D CA 1.259 55.174 54.000 -0.141 0.000 0.851 39 D CB 0.175 40.948 40.800 -0.046 0.000 0.943 39 D HN 0.535 nan 8.370 nan 0.000 0.488 40 Q N -0.328 119.378 119.800 -0.156 0.000 2.425 40 Q HA 0.213 1.707 4.340 -4.743 0.000 0.204 40 Q C 0.555 176.522 176.000 -0.056 0.000 0.933 40 Q CA 0.050 55.796 55.803 -0.096 0.000 0.939 40 Q CB 0.353 29.084 28.738 -0.012 0.000 1.044 40 Q HN 0.279 nan 8.270 nan 0.000 0.513 41 L N -0.636 120.519 121.223 -0.114 0.000 2.468 41 L HA 0.299 1.793 4.340 -4.743 0.000 0.254 41 L C -0.432 176.384 176.870 -0.091 0.000 1.171 41 L CA -0.484 54.367 54.840 0.018 0.000 0.809 41 L CB 0.462 42.505 42.059 -0.026 0.000 1.155 41 L HN 0.134 nan 8.230 nan 0.000 0.473 42 W N -0.768 120.574 121.300 0.070 0.000 2.902 42 W HA 0.498 2.336 4.660 -4.704 0.000 0.346 42 W C -0.289 176.360 176.519 0.216 0.000 1.139 42 W CA -0.355 57.038 57.345 0.080 0.000 1.139 42 W CB 0.980 30.448 29.460 0.015 0.000 1.439 42 W HN 0.420 nan 8.180 nan 0.000 0.558 43 H N -0.389 118.886 119.070 0.342 0.000 2.980 43 H HA 0.390 2.109 4.556 -4.729 0.000 0.367 43 H C -2.009 173.483 175.328 0.273 0.000 1.206 43 H CA -1.016 55.230 56.048 0.329 0.000 1.126 43 H CB 1.478 31.369 29.762 0.214 0.000 1.838 43 H HN 0.512 nan 8.280 nan 0.000 0.552 44 Y N 2.205 122.586 120.300 0.135 0.000 2.320 44 Y HA 0.218 1.920 4.550 -4.746 0.000 0.334 44 Y C -0.299 175.684 175.900 0.138 0.000 1.055 44 Y CA -0.765 57.345 58.100 0.017 0.000 1.143 44 Y CB 1.062 39.501 38.460 -0.034 0.000 1.193 44 Y HN 0.701 nan 8.280 nan 0.000 0.477 45 N N 6.578 125.038 118.700 -0.399 0.000 2.527 45 N HA 0.039 1.933 4.740 -4.743 0.000 0.236 45 N C 0.384 175.441 175.510 -0.754 0.000 0.999 45 N CA -0.173 52.674 53.050 -0.340 0.000 0.935 45 N CB 0.915 39.319 38.487 -0.138 0.000 1.132 45 N HN 0.928 nan 8.380 nan 0.000 0.511 46 L N 4.522 125.423 121.223 -0.536 0.000 2.141 46 L HA 0.036 1.530 4.340 -4.743 0.000 0.209 46 L C 2.198 178.985 176.870 -0.138 0.000 1.094 46 L CA 1.606 56.238 54.840 -0.346 0.000 0.763 46 L CB -0.355 41.725 42.059 0.035 0.000 0.908 46 L HN 0.518 nan 8.230 nan 0.000 0.437 47 R N -0.373 120.071 120.500 -0.093 0.000 2.092 47 R HA -0.102 1.392 4.340 -4.743 0.000 0.231 47 R C 2.031 178.308 176.300 -0.039 0.000 1.119 47 R CA 2.064 58.150 56.100 -0.024 0.000 0.970 47 R CB -0.906 29.391 30.300 -0.005 0.000 0.864 47 R HN 0.581 nan 8.270 nan 0.000 0.440 48 T N -2.961 111.535 114.554 -0.097 0.000 3.060 48 T HA 0.100 1.603 4.350 -4.743 0.000 0.249 48 T C 0.398 175.032 174.700 -0.110 0.000 1.079 48 T CA 0.317 62.368 62.100 -0.081 0.000 1.013 48 T CB -0.291 68.536 68.868 -0.069 0.000 0.975 48 T HN 0.402 nan 8.240 nan 0.000 0.518 49 N N 1.377 119.963 118.700 -0.190 0.000 2.725 49 N HA -0.191 1.703 4.740 -4.743 0.000 0.251 49 N C -0.864 174.615 175.510 -0.053 0.000 1.031 49 N CA 0.504 53.476 53.050 -0.129 0.000 0.720 49 N CB -1.328 37.074 38.487 -0.142 0.000 0.930 49 N HN 0.694 nan 8.380 nan 0.000 0.543 50 R N 0.027 120.432 120.500 -0.159 0.000 2.621 50 R HA 0.477 1.971 4.340 -4.743 0.000 0.284 50 R C -0.741 175.553 176.300 -0.010 0.000 0.998 50 R CA -0.674 55.406 56.100 -0.033 0.000 0.895 50 R CB 1.289 31.562 30.300 -0.046 0.000 1.195 50 R HN 0.226 nan 8.270 nan 0.000 0.450 51 c N 2.625 121.275 118.600 0.084 0.000 2.514 51 c HA 0.346 2.070 4.570 -4.743 0.000 0.392 51 c C 0.214 174.366 174.090 0.104 0.000 1.294 51 c CA -0.325 56.051 56.329 0.079 0.000 1.957 51 c CB -0.034 42.493 42.510 0.028 0.000 2.541 51 c HN 0.604 nan 8.230 nan 0.000 0.569 52 E N 1.354 121.518 120.200 -0.059 0.000 2.392 52 E HA 0.427 1.931 4.350 -4.743 0.000 0.269 52 E C -0.702 175.722 176.600 -0.294 0.000 0.924 52 E CA -0.819 55.494 56.400 -0.145 0.000 0.784 52 E CB 1.274 30.798 29.700 -0.294 0.000 1.292 52 E HN 0.563 nan 8.360 nan 0.000 0.447 53 R N -0.068 120.158 120.500 -0.457 0.000 2.594 53 R HA 0.524 2.018 4.340 -4.743 0.000 0.272 53 R C 0.453 176.613 176.300 -0.233 0.000 1.074 53 R CA 0.555 56.196 56.100 -0.765 0.000 1.105 53 R CB 0.427 30.294 30.300 -0.721 0.000 1.008 53 R HN 0.749 nan 8.270 nan 0.000 0.472 54 G N -0.308 108.311 108.800 -0.303 0.000 2.719 54 G HA2 0.229 1.343 3.960 -4.743 0.000 0.686 54 G HA3 0.229 1.343 3.960 -4.743 0.000 0.686 54 G C -0.564 174.295 174.900 -0.069 0.000 1.201 54 G CA -0.738 44.266 45.100 -0.159 0.000 0.768 54 G HN 0.912 nan 8.290 nan 0.000 0.629 55 G N -0.431 108.127 108.800 -0.405 0.000 2.632 55 G HA2 0.689 1.803 3.960 -4.743 0.000 0.292 55 G HA3 0.689 1.803 3.960 -4.743 0.000 0.292 55 G C -1.351 173.260 174.900 -0.482 0.000 1.465 55 G CA -0.742 44.207 45.100 -0.252 0.000 0.824 55 G HN 0.983 nan 8.290 nan 0.000 0.509 56 Y N 1.029 121.295 120.300 -0.056 0.000 2.327 56 Y HA 0.327 2.188 4.550 -4.482 0.000 0.336 56 Y C 2.090 177.974 175.900 -0.026 0.000 1.035 56 Y CA -0.661 57.423 58.100 -0.026 0.000 1.165 56 Y CB 1.701 40.178 38.460 0.029 0.000 1.181 56 Y HN 0.667 nan 8.280 nan 0.000 0.494 57 R N 0.012 120.566 120.500 0.091 0.000 2.280 57 R HA -0.040 1.454 4.340 -4.743 0.000 0.207 57 R C -0.584 175.744 176.300 0.046 0.000 1.043 57 R CA 1.371 57.494 56.100 0.038 0.000 1.006 57 R CB 0.127 30.435 30.300 0.012 0.000 0.885 57 R HN 0.517 nan 8.270 nan 0.000 0.467 58 D N 0.505 120.947 120.400 0.071 0.000 2.440 58 D HA 0.052 1.846 4.640 -4.743 0.000 0.216 58 D C -0.633 175.695 176.300 0.046 0.000 1.150 58 D CA -0.050 53.977 54.000 0.046 0.000 0.832 58 D CB 0.097 40.919 40.800 0.037 0.000 0.992 58 D HN 0.131 nan 8.370 nan 0.000 0.502 59 N N 0.719 119.462 118.700 0.071 0.000 2.455 59 N HA 0.009 1.903 4.740 -4.743 0.000 0.280 59 N C 1.132 176.663 175.510 0.035 0.000 1.055 59 N CA -0.370 52.721 53.050 0.069 0.000 0.961 59 N CB 1.360 39.923 38.487 0.126 0.000 1.121 59 N HN -0.126 nan 8.380 nan 0.000 0.476 60 c N 2.017 120.634 118.600 0.028 0.000 2.403 60 c HA -0.093 1.631 4.570 -4.743 0.000 0.279 60 c C 1.354 175.404 174.090 -0.066 0.000 1.269 60 c CA 0.447 56.766 56.329 -0.017 0.000 1.774 60 c CB -1.309 41.206 42.510 0.008 0.000 1.993 60 c HN 0.716 nan 8.230 nan 0.000 0.496 61 N N 1.443 120.157 118.700 0.025 0.000 3.124 61 N HA 0.097 1.991 4.740 -4.743 0.000 0.284 61 N C -0.688 174.899 175.510 0.129 0.000 1.209 61 N CA 0.239 53.351 53.050 0.102 0.000 1.149 61 N CB -0.133 38.483 38.487 0.215 0.000 1.434 61 N HN 0.637 nan 8.380 nan 0.000 0.529 62 S N 1.159 116.797 115.700 -0.103 0.000 2.566 62 S HA 0.448 2.072 4.470 -4.743 0.000 0.273 62 S C -1.291 173.172 174.600 -0.228 0.000 1.157 62 S CA -0.948 57.260 58.200 0.013 0.000 0.938 62 S CB 1.341 64.561 63.200 0.034 0.000 1.087 62 S HN 0.333 nan 8.310 nan 0.000 0.474 63 H N 1.303 120.456 119.070 0.137 0.000 2.717 63 H HA 0.458 2.164 4.556 -4.750 0.000 0.366 63 H C 0.136 175.553 175.328 0.148 0.000 1.132 63 H CA -0.885 55.232 56.048 0.115 0.000 1.180 63 H CB 2.320 32.148 29.762 0.109 0.000 1.678 63 H HN 0.647 nan 8.280 nan 0.000 0.537 64 S N 1.225 117.034 115.700 0.182 0.000 2.489 64 S HA -0.025 1.598 4.470 -4.743 0.000 0.228 64 S C 0.804 175.497 174.600 0.154 0.000 0.995 64 S CA 0.618 58.903 58.200 0.141 0.000 0.934 64 S CB 0.101 63.342 63.200 0.069 0.000 0.771 64 S HN 0.721 nan 8.310 nan 0.000 0.522 65 S N -0.490 115.252 115.700 0.069 0.000 2.588 65 S HA 0.405 2.028 4.470 -4.743 0.000 0.269 65 S C 0.880 175.076 174.600 -0.673 0.000 1.157 65 S CA -0.129 57.958 58.200 -0.188 0.000 0.824 65 S CB 1.259 64.372 63.200 -0.146 0.000 1.126 65 S HN 0.112 nan 8.310 nan 0.000 0.464 66 S N 1.101 115.972 115.700 -1.382 0.000 2.359 66 S HA -0.027 1.597 4.470 -4.743 0.000 0.224 66 S C 2.033 176.238 174.600 -0.659 0.000 1.035 66 S CA 1.556 58.854 58.200 -1.502 0.000 1.018 66 S CB -1.693 60.527 63.200 -1.634 0.000 0.876 66 S HN 1.451 nan 8.310 nan 0.000 0.448 67 G N 1.473 110.006 108.800 -0.445 0.000 2.422 67 G HA2 0.076 1.190 3.960 -4.743 0.000 0.218 67 G HA3 0.076 1.190 3.960 -4.743 0.000 0.218 67 G C 1.671 176.452 174.900 -0.198 0.000 1.146 67 G CA 0.931 45.873 45.100 -0.263 0.000 0.769 67 G HN 0.818 nan 8.290 nan 0.000 0.547 68 A N -0.052 122.664 122.820 -0.174 0.000 1.877 68 A HA -0.123 1.351 4.320 -4.743 0.000 0.216 68 A C 2.602 180.118 177.584 -0.114 0.000 1.186 68 A CA 1.836 53.824 52.037 -0.082 0.000 0.620 68 A CB -1.233 17.767 19.000 0.000 0.000 0.822 68 A HN 0.520 nan 8.150 nan 0.000 0.443 69 c N -1.010 117.443 118.600 -0.245 0.000 2.429 69 c HA -0.038 1.686 4.570 -4.743 0.000 0.277 69 c C 2.700 176.584 174.090 -0.343 0.000 1.262 69 c CA 1.272 57.302 56.329 -0.499 0.000 1.733 69 c CB -1.376 40.828 42.510 -0.511 0.000 2.010 69 c HN 0.405 nan 8.230 nan 0.000 0.483 70 V N 1.243 121.004 119.914 -0.255 0.000 2.287 70 V HA -0.251 1.023 4.120 -4.743 0.000 0.248 70 V C 2.473 178.480 176.094 -0.144 0.000 1.053 70 V CA 2.532 64.725 62.300 -0.178 0.000 1.027 70 V CB -0.794 30.930 31.823 -0.165 0.000 0.646 70 V HN 0.629 nan 8.190 nan 0.000 0.447 71 M N 0.988 120.512 119.600 -0.127 0.000 2.067 71 M HA -0.072 1.562 4.480 -4.743 0.000 0.260 71 M C 2.048 178.305 176.300 -0.071 0.000 1.069 71 M CA 2.360 57.611 55.300 -0.082 0.000 1.117 71 M CB -0.890 31.671 32.600 -0.065 0.000 1.334 71 M HN 0.235 nan 8.290 nan 0.000 0.407 72 A N -1.451 121.316 122.820 -0.089 0.000 1.930 72 A HA -0.123 1.351 4.320 -4.743 0.000 0.217 72 A C 2.186 179.697 177.584 -0.122 0.000 1.175 72 A CA 1.881 53.881 52.037 -0.062 0.000 0.627 72 A CB -1.012 17.986 19.000 -0.002 0.000 0.815 72 A HN 0.697 nan 8.150 nan 0.000 0.443 73 c N -2.334 116.091 118.600 -0.292 0.000 2.341 73 c HA 0.189 1.913 4.570 -4.743 0.000 0.372 73 c C 2.400 176.240 174.090 -0.416 0.000 1.430 73 c CA 0.428 56.397 56.329 -0.600 0.000 2.316 73 c CB -0.668 41.013 42.510 -1.382 0.000 2.416 73 c HN 0.656 nan 8.230 nan 0.000 0.583 74 E N 0.971 121.016 120.200 -0.259 0.000 2.204 74 E HA -0.125 1.379 4.350 -4.743 0.000 0.194 74 E C 2.143 178.767 176.600 0.041 0.000 0.989 74 E CA 0.978 57.356 56.400 -0.036 0.000 0.824 74 E CB 0.039 29.731 29.700 -0.013 0.000 0.756 74 E HN 0.576 nan 8.360 nan 0.000 0.477 75 R N -0.054 120.457 120.500 0.018 0.000 2.009 75 R HA 0.172 1.666 4.340 -4.743 0.000 0.206 75 R C 2.436 178.801 176.300 0.109 0.000 1.356 75 R CA 0.230 56.360 56.100 0.051 0.000 1.088 75 R CB -0.277 30.017 30.300 -0.009 0.000 0.959 75 R HN 0.025 nan 8.270 nan 0.000 0.469 76 I N 0.612 121.243 120.570 0.102 0.000 2.133 76 I HA -0.287 1.036 4.170 -4.743 0.000 0.238 76 I C 2.783 179.078 176.117 0.297 0.000 1.074 76 I CA 1.346 62.771 61.300 0.209 0.000 1.342 76 I CB -0.540 37.546 38.000 0.143 0.000 1.053 76 I HN 0.330 nan 8.210 nan 0.000 0.404 77 H N 0.383 119.513 119.070 0.101 0.000 2.353 77 H HA -0.257 1.455 4.556 -4.740 0.000 0.300 77 H C 2.271 177.729 175.328 0.217 0.000 1.090 77 H CA 2.018 58.133 56.048 0.112 0.000 1.327 77 H CB -0.234 29.495 29.762 -0.054 0.000 1.383 77 H HN 0.427 nan 8.280 nan 0.000 0.508 78 H N -0.540 118.642 119.070 0.186 0.000 2.421 78 H HA -0.140 1.571 4.556 -4.742 0.000 0.298 78 H C 2.237 177.624 175.328 0.097 0.000 1.087 78 H CA 1.277 57.428 56.048 0.172 0.000 1.330 78 H CB -0.109 29.761 29.762 0.181 0.000 1.388 78 H HN 0.519 nan 8.280 nan 0.000 0.526 79 H N -1.062 117.972 119.070 -0.060 0.000 2.428 79 H HA -0.075 1.635 4.556 -4.744 0.000 0.296 79 H C 1.268 176.385 175.328 -0.350 0.000 1.062 79 H CA 1.044 56.936 56.048 -0.261 0.000 1.350 79 H CB 0.418 29.982 29.762 -0.329 0.000 1.403 79 H HN 0.525 nan 8.280 nan 0.000 0.533 80 H N -1.568 117.499 119.070 -0.006 0.000 2.695 80 H HA -0.014 1.695 4.556 -4.744 0.000 0.267 80 H C 0.232 175.595 175.328 0.058 0.000 0.973 80 H CA -0.015 56.035 56.048 0.004 0.000 1.223 80 H CB 0.124 29.929 29.762 0.070 0.000 1.442 80 H HN 0.307 nan 8.280 nan 0.000 0.478 81 H N 2.731 121.748 119.070 -0.088 0.000 2.975 81 H HA 0.137 1.848 4.556 -4.742 0.000 0.303 81 H C 0.204 175.551 175.328 0.031 0.000 1.023 81 H CA 0.243 56.180 56.048 -0.186 0.000 1.473 81 H CB -0.147 29.205 29.762 -0.684 0.000 1.498 81 H HN 0.406 nan 8.280 nan 0.000 0.549 82 H N 0.000 118.717 119.070 -0.588 0.000 2.539 82 H HA 0.000 1.710 4.556 -4.744 0.000 0.296 82 H CA 0.000 55.760 56.048 -0.481 0.000 1.023 82 H CB 0.000 29.611 29.762 -0.252 0.000 1.292 82 H HN 0.000 nan 8.280 nan 0.000 0.496