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 3adi_1_C DATA FIRST_RESID 14 DATA SEQUENCE HVFKSRLQEY AQKYKLPTPV YEIVKEGPSH KSLFQSTVIL DGVRYNSLPG DATA SEQUENCE FFNRKAAEQS AAEVALRELA K 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 14 H HA 0.000 nan 4.556 nan 0.000 0.000 14 H C 0.000 175.265 175.328 -0.104 0.000 0.000 14 H CA 0.000 56.054 56.048 0.010 0.000 0.000 14 H CB 0.000 29.751 29.762 -0.019 0.000 0.000 15 V N -0.098 119.625 119.914 -0.319 0.000 3.562 15 V HA 0.142 4.262 4.120 0.002 0.000 0.270 15 V C 1.805 177.747 176.094 -0.253 0.000 1.418 15 V CA 0.481 62.574 62.300 -0.344 0.000 1.033 15 V CB -0.611 30.970 31.823 -0.404 0.000 0.820 15 V HN 0.064 nan 8.190 nan 0.000 0.441 16 F N 1.542 121.485 119.950 -0.011 0.000 2.154 16 F HA -0.162 4.365 4.527 0.001 0.000 0.301 16 F C 2.413 178.210 175.800 -0.006 0.000 1.087 16 F CA 1.924 59.912 58.000 -0.020 0.000 1.274 16 F CB -0.606 38.370 39.000 -0.041 0.000 1.009 16 F HN 0.045 nan 8.300 nan 0.000 0.485 17 K N 0.477 120.991 120.400 0.190 0.000 2.000 17 K HA -0.254 4.067 4.320 0.002 0.000 0.218 17 K C 2.470 179.124 176.600 0.089 0.000 1.053 17 K CA 2.217 58.607 56.287 0.171 0.000 0.946 17 K CB -0.660 31.939 32.500 0.166 0.000 0.723 17 K HN 0.364 nan 8.250 nan 0.000 0.446 18 S N 1.026 116.742 115.700 0.028 0.000 2.359 18 S HA -0.185 4.286 4.470 0.002 0.000 0.224 18 S C 2.000 176.608 174.600 0.014 0.000 1.035 18 S CA 1.141 59.341 58.200 0.001 0.000 1.018 18 S CB -0.384 62.793 63.200 -0.037 0.000 0.876 18 S HN 0.251 nan 8.310 nan 0.000 0.448 19 R N 0.597 121.099 120.500 0.003 0.000 2.103 19 R HA -0.006 4.335 4.340 0.002 0.000 0.242 19 R C 2.427 178.769 176.300 0.070 0.000 1.142 19 R CA 1.548 57.663 56.100 0.026 0.000 0.960 19 R CB -0.773 29.530 30.300 0.005 0.000 0.858 19 R HN 0.442 nan 8.270 nan 0.000 0.439 20 L N 0.858 122.123 121.223 0.071 0.000 1.925 20 L HA -0.262 4.079 4.340 0.002 0.000 0.215 20 L C 2.521 179.455 176.870 0.106 0.000 1.082 20 L CA 1.582 56.458 54.840 0.060 0.000 0.764 20 L CB -0.626 41.464 42.059 0.051 0.000 0.887 20 L HN 0.303 nan 8.230 nan 0.000 0.432 21 Q N -0.244 119.604 119.800 0.081 0.000 2.336 21 Q HA -0.341 4.000 4.340 0.002 0.000 0.218 21 Q C 1.736 177.788 176.000 0.088 0.000 1.011 21 Q CA 2.592 58.435 55.803 0.066 0.000 0.949 21 Q CB -0.085 28.667 28.738 0.023 0.000 0.965 21 Q HN 0.597 nan 8.270 nan 0.000 0.419 22 E N -1.230 119.030 120.200 0.100 0.000 2.208 22 E HA -0.181 4.170 4.350 0.002 0.000 0.193 22 E C 1.518 178.213 176.600 0.158 0.000 0.988 22 E CA 0.768 57.226 56.400 0.097 0.000 0.828 22 E CB -0.124 29.622 29.700 0.078 0.000 0.763 22 E HN 0.433 nan 8.360 nan 0.000 0.478 23 Y N 1.110 121.452 120.300 0.070 0.000 2.274 23 Y HA -0.174 4.377 4.550 0.001 0.000 0.290 23 Y C 2.190 178.165 175.900 0.125 0.000 1.145 23 Y CA 1.163 59.348 58.100 0.142 0.000 1.203 23 Y CB -0.176 38.349 38.460 0.107 0.000 0.984 23 Y HN -0.004 nan 8.280 nan 0.000 0.533 24 A N -1.172 121.770 122.820 0.203 0.000 2.248 24 A HA -0.084 4.237 4.320 0.002 0.000 0.210 24 A C 1.573 179.190 177.584 0.055 0.000 1.174 24 A CA 1.370 53.477 52.037 0.117 0.000 0.750 24 A CB -0.322 18.727 19.000 0.082 0.000 0.780 24 A HN 0.555 nan 8.150 nan 0.000 0.478 25 Q N -1.582 118.234 119.800 0.028 0.000 2.577 25 Q HA 0.214 4.555 4.340 0.002 0.000 0.242 25 Q C 1.599 177.546 176.000 -0.090 0.000 0.818 25 Q CA 0.385 56.175 55.803 -0.022 0.000 0.962 25 Q CB 0.010 28.732 28.738 -0.027 0.000 1.272 25 Q HN 0.409 nan 8.270 nan 0.000 0.593 26 K N -0.285 120.040 120.400 -0.125 0.000 2.442 26 K HA -0.140 4.181 4.320 0.002 0.000 0.200 26 K C 0.188 176.382 176.600 -0.676 0.000 1.045 26 K CA 1.281 57.374 56.287 -0.324 0.000 0.937 26 K CB 0.151 32.492 32.500 -0.265 0.000 0.757 26 K HN 0.285 nan 8.250 nan 0.000 0.474 27 Y N -1.098 119.072 120.300 -0.216 0.000 2.648 27 Y HA 0.170 4.720 4.550 0.001 0.000 0.270 27 Y C -0.513 175.325 175.900 -0.104 0.000 1.043 27 Y CA -0.658 57.315 58.100 -0.212 0.000 1.238 27 Y CB 0.962 39.189 38.460 -0.388 0.000 1.385 27 Y HN -0.216 nan 8.280 nan 0.000 0.569 28 K N 1.925 122.344 120.400 0.033 0.000 5.349 28 K HA -0.163 4.158 4.320 0.002 0.000 0.360 28 K C -1.290 175.341 176.600 0.053 0.000 0.960 28 K CA 0.460 56.765 56.287 0.029 0.000 1.134 28 K CB -1.187 31.315 32.500 0.002 0.000 1.782 28 K HN 0.304 nan 8.250 nan 0.000 0.408 29 L N 2.426 123.689 121.223 0.066 0.000 2.309 29 L HA 0.575 4.916 4.340 0.002 0.000 0.261 29 L C -1.790 175.109 176.870 0.048 0.000 1.021 29 L CA -2.339 52.541 54.840 0.066 0.000 0.823 29 L CB 1.567 43.684 42.059 0.096 0.000 1.366 29 L HN 0.264 nan 8.230 nan 0.000 0.423 30 P HA -0.004 nan 4.420 nan 0.000 0.263 30 P C -0.618 176.696 177.300 0.024 0.000 1.175 30 P CA -0.063 63.053 63.100 0.028 0.000 0.761 30 P CB -0.045 31.673 31.700 0.030 0.000 0.794 31 T N 5.042 119.598 114.554 0.004 0.000 2.933 31 T HA 0.069 4.420 4.350 0.002 0.000 0.306 31 T C -1.981 172.698 174.700 -0.036 0.000 1.045 31 T CA -0.536 61.553 62.100 -0.018 0.000 1.143 31 T CB -0.979 67.866 68.868 -0.038 0.000 1.003 31 T HN 0.368 nan 8.240 nan 0.000 0.540 32 P HA 0.140 nan 4.420 nan 0.000 0.264 32 P C -0.846 176.345 177.300 -0.183 0.000 1.179 32 P CA -0.060 62.987 63.100 -0.087 0.000 0.763 32 P CB 0.288 31.890 31.700 -0.164 0.000 0.806 33 V N 3.021 122.905 119.914 -0.049 0.000 2.735 33 V HA 0.426 4.547 4.120 0.002 0.000 0.310 33 V C -0.732 175.511 176.094 0.248 0.000 1.061 33 V CA -0.739 61.544 62.300 -0.029 0.000 0.913 33 V CB 1.862 33.702 31.823 0.029 0.000 1.005 33 V HN 0.432 nan 8.190 nan 0.000 0.428 34 Y N 1.433 121.741 120.300 0.013 0.000 2.363 34 Y HA 0.438 4.989 4.550 0.002 0.000 0.325 34 Y C 0.252 176.165 175.900 0.021 0.000 0.984 34 Y CA -0.692 57.415 58.100 0.012 0.000 1.248 34 Y CB 1.964 40.425 38.460 0.000 0.000 1.116 34 Y HN 0.742 nan 8.280 nan 0.000 0.470 35 E N 5.031 125.331 120.200 0.168 0.000 2.223 35 E HA 0.352 4.703 4.350 0.002 0.000 0.282 35 E C -0.979 175.671 176.600 0.083 0.000 1.046 35 E CA -0.354 56.108 56.400 0.102 0.000 0.857 35 E CB 0.706 30.451 29.700 0.075 0.000 1.055 35 E HN 0.554 nan 8.360 nan 0.000 0.409 36 I N 3.424 124.048 120.570 0.091 0.000 2.498 36 I HA 0.366 4.537 4.170 0.002 0.000 0.301 36 I C -0.612 175.547 176.117 0.070 0.000 0.984 36 I CA -1.164 60.198 61.300 0.103 0.000 1.204 36 I CB 1.758 39.851 38.000 0.155 0.000 1.362 36 I HN 0.224 nan 8.210 nan 0.000 0.471 37 V N 4.854 124.805 119.914 0.062 0.000 2.524 37 V HA 0.328 4.449 4.120 0.002 0.000 0.297 37 V C -0.369 175.688 176.094 -0.062 0.000 1.035 37 V CA -0.721 61.583 62.300 0.007 0.000 0.867 37 V CB 1.718 33.547 31.823 0.011 0.000 1.004 37 V HN 0.720 nan 8.190 nan 0.000 0.426 38 K N 4.365 124.675 120.400 -0.150 0.000 2.339 38 K HA 0.638 4.959 4.320 0.002 0.000 0.264 38 K C -0.274 176.197 176.600 -0.216 0.000 0.986 38 K CA -0.404 55.680 56.287 -0.339 0.000 0.866 38 K CB 1.690 33.890 32.500 -0.499 0.000 1.103 38 K HN 0.785 nan 8.250 nan 0.000 0.441 39 E N 1.877 121.962 120.200 -0.190 0.000 2.819 39 E HA 0.554 4.904 4.350 0.002 0.000 0.241 39 E C -0.290 176.232 176.600 -0.130 0.000 0.987 39 E CA -0.649 55.680 56.400 -0.119 0.000 1.024 39 E CB 0.588 30.246 29.700 -0.070 0.000 1.448 39 E HN 0.815 nan 8.360 nan 0.000 0.484 40 G N 1.226 109.971 108.800 -0.091 0.000 2.901 40 G HA2 -0.164 3.796 3.960 0.002 0.000 0.654 40 G HA3 -0.164 3.796 3.960 0.002 0.000 0.654 40 G C -2.504 172.320 174.900 -0.126 0.000 1.550 40 G CA -0.848 44.193 45.100 -0.098 0.000 0.978 40 G HN 0.353 nan 8.290 nan 0.000 0.566 41 P HA 0.151 nan 4.420 nan 0.000 0.262 41 P C 1.255 178.403 177.300 -0.254 0.000 1.199 41 P CA 0.753 63.737 63.100 -0.194 0.000 0.763 41 P CB 0.946 32.466 31.700 -0.301 0.000 0.790 42 S N 3.169 118.822 115.700 -0.077 0.000 2.461 42 S HA -0.261 4.210 4.470 0.002 0.000 0.246 42 S C 1.619 176.226 174.600 0.011 0.000 1.007 42 S CA 1.390 59.571 58.200 -0.030 0.000 0.976 42 S CB -1.188 62.027 63.200 0.025 0.000 0.763 42 S HN 0.666 nan 8.310 nan 0.000 0.508 43 H N 0.431 119.507 119.070 0.010 0.000 2.448 43 H HA 0.299 4.856 4.556 0.001 0.000 0.292 43 H C 0.539 175.882 175.328 0.026 0.000 1.035 43 H CA 0.565 56.625 56.048 0.020 0.000 1.349 43 H CB -0.307 29.461 29.762 0.010 0.000 1.425 43 H HN 0.442 nan 8.280 nan 0.000 0.539 44 K N 2.449 122.621 120.400 -0.379 0.000 3.174 44 K HA 0.225 4.546 4.320 0.002 0.000 0.207 44 K C -0.222 176.300 176.600 -0.130 0.000 1.190 44 K CA -0.313 55.847 56.287 -0.211 0.000 1.054 44 K CB 1.083 33.422 32.500 -0.269 0.000 1.154 44 K HN 0.205 nan 8.250 nan 0.000 0.495 45 S N 0.388 116.055 115.700 -0.054 0.000 2.596 45 S HA 0.311 4.782 4.470 0.002 0.000 0.260 45 S C 0.211 174.826 174.600 0.026 0.000 1.336 45 S CA -0.479 57.667 58.200 -0.089 0.000 0.993 45 S CB 1.021 64.104 63.200 -0.195 0.000 0.923 45 S HN 0.260 nan 8.310 nan 0.000 0.567 46 L N 1.111 122.281 121.223 -0.088 0.000 2.385 46 L HA 0.558 4.899 4.340 0.002 0.000 0.273 46 L C -1.450 175.367 176.870 -0.088 0.000 0.990 46 L CA -0.523 54.356 54.840 0.065 0.000 0.821 46 L CB 1.416 43.514 42.059 0.064 0.000 1.279 46 L HN 0.606 nan 8.230 nan 0.000 0.412 47 F N 1.691 121.717 119.950 0.127 0.000 2.480 47 F HA 0.574 5.102 4.527 0.001 0.000 0.329 47 F C 0.218 176.096 175.800 0.131 0.000 1.091 47 F CA -0.506 57.562 58.000 0.113 0.000 0.972 47 F CB 2.011 41.083 39.000 0.120 0.000 1.150 47 F HN 0.365 nan 8.300 nan 0.000 0.467 48 Q N 1.360 121.301 119.800 0.235 0.000 2.421 48 Q HA 0.751 5.092 4.340 0.002 0.000 0.280 48 Q C -1.704 174.341 176.000 0.075 0.000 1.085 48 Q CA -0.515 55.377 55.803 0.148 0.000 0.807 48 Q CB 2.474 31.265 28.738 0.089 0.000 1.405 48 Q HN 0.574 nan 8.270 nan 0.000 0.419 49 S N 0.800 116.502 115.700 0.003 0.000 2.549 49 S HA 0.849 5.320 4.470 0.002 0.000 0.280 49 S C -1.469 173.098 174.600 -0.055 0.000 1.109 49 S CA -0.676 57.490 58.200 -0.057 0.000 0.905 49 S CB 2.039 65.128 63.200 -0.186 0.000 1.081 49 S HN 0.648 nan 8.310 nan 0.000 0.477 50 T N 1.698 116.230 114.554 -0.038 0.000 2.881 50 T HA 0.471 4.822 4.350 0.002 0.000 0.291 50 T C -0.691 174.016 174.700 0.011 0.000 0.990 50 T CA -0.495 61.601 62.100 -0.008 0.000 0.976 50 T CB 1.234 70.116 68.868 0.024 0.000 0.970 50 T HN 0.341 nan 8.240 nan 0.000 0.438 51 V N 4.397 124.319 119.914 0.014 0.000 2.481 51 V HA 0.541 4.662 4.120 0.002 0.000 0.286 51 V C -0.399 175.819 176.094 0.206 0.000 1.042 51 V CA -0.813 61.544 62.300 0.095 0.000 0.928 51 V CB 0.876 32.689 31.823 -0.016 0.000 0.986 51 V HN 0.794 nan 8.190 nan 0.000 0.462 52 I N 5.437 126.131 120.570 0.206 0.000 2.448 52 I HA 0.579 4.750 4.170 0.002 0.000 0.281 52 I C -0.561 175.652 176.117 0.159 0.000 1.027 52 I CA -0.052 61.364 61.300 0.193 0.000 1.111 52 I CB 1.145 39.223 38.000 0.131 0.000 1.236 52 I HN 0.312 nan 8.210 nan 0.000 0.452 53 L N 4.141 125.466 121.223 0.170 0.000 2.388 53 L HA 0.450 4.791 4.340 0.002 0.000 0.264 53 L C -0.147 176.802 176.870 0.132 0.000 0.998 53 L CA -0.802 54.105 54.840 0.112 0.000 0.817 53 L CB 2.128 44.219 42.059 0.052 0.000 1.338 53 L HN 0.685 nan 8.230 nan 0.000 0.414 54 D N 2.668 123.130 120.400 0.103 0.000 2.706 54 D HA -0.188 4.453 4.640 0.002 0.000 0.230 54 D C 1.085 177.443 176.300 0.096 0.000 1.184 54 D CA 1.225 55.281 54.000 0.093 0.000 0.628 54 D CB -0.477 40.382 40.800 0.097 0.000 1.019 54 D HN 0.999 nan 8.370 nan 0.000 0.415 55 G N -0.332 108.523 108.800 0.091 0.000 2.441 55 G HA2 -0.192 3.769 3.960 0.002 0.000 0.298 55 G HA3 -0.192 3.769 3.960 0.002 0.000 0.298 55 G C 0.286 175.237 174.900 0.085 0.000 0.949 55 G CA 0.469 45.617 45.100 0.080 0.000 1.072 55 G HN 0.790 nan 8.290 nan 0.000 0.512 56 V N 0.009 120.013 119.914 0.149 0.000 2.495 56 V HA 0.470 4.591 4.120 0.002 0.000 0.298 56 V C 0.787 176.951 176.094 0.117 0.000 1.031 56 V CA -1.085 61.279 62.300 0.107 0.000 0.871 56 V CB 1.766 33.678 31.823 0.149 0.000 0.988 56 V HN 0.433 nan 8.190 nan 0.000 0.432 57 R N 2.841 123.281 120.500 -0.101 0.000 2.441 57 R HA 0.527 4.868 4.340 0.002 0.000 0.284 57 R C -1.618 174.488 176.300 -0.323 0.000 1.070 57 R CA -0.234 55.823 56.100 -0.072 0.000 1.047 57 R CB 0.832 31.089 30.300 -0.072 0.000 1.016 57 R HN 0.644 nan 8.270 nan 0.000 0.477 58 Y N 1.252 121.532 120.300 -0.033 0.000 2.354 58 Y HA 0.268 4.819 4.550 0.001 0.000 0.330 58 Y C -0.403 175.453 175.900 -0.074 0.000 1.011 58 Y CA -1.110 56.956 58.100 -0.057 0.000 1.099 58 Y CB 1.772 40.190 38.460 -0.070 0.000 1.179 58 Y HN 0.465 nan 8.280 nan 0.000 0.442 59 N N 1.732 120.455 118.700 0.039 0.000 2.419 59 N HA 0.262 5.003 4.740 0.002 0.000 0.277 59 N C -0.296 175.204 175.510 -0.017 0.000 1.006 59 N CA -0.536 52.514 53.050 -0.001 0.000 0.923 59 N CB 1.771 40.251 38.487 -0.011 0.000 1.140 59 N HN 0.671 nan 8.380 nan 0.000 0.488 60 S N 1.837 117.506 115.700 -0.053 0.000 2.569 60 S HA 0.192 4.663 4.470 0.002 0.000 0.274 60 S C 0.677 175.309 174.600 0.052 0.000 1.353 60 S CA -0.590 57.573 58.200 -0.062 0.000 1.023 60 S CB 0.303 63.403 63.200 -0.167 0.000 0.876 60 S HN 0.391 nan 8.310 nan 0.000 0.540 61 L N 2.027 123.336 121.223 0.142 0.000 2.479 61 L HA 0.340 4.680 4.340 0.002 0.000 0.270 61 L C -1.611 175.421 176.870 0.270 0.000 1.236 61 L CA -1.731 53.211 54.840 0.170 0.000 0.823 61 L CB -0.386 41.762 42.059 0.147 0.000 1.098 61 L HN 0.586 nan 8.230 nan 0.000 0.500 62 P HA 0.225 nan 4.420 nan 0.000 0.301 62 P C -0.186 177.038 177.300 -0.126 0.000 1.309 62 P CA -0.252 62.896 63.100 0.081 0.000 0.782 62 P CB 1.022 32.732 31.700 0.017 0.000 1.282 63 G N -0.960 107.777 108.800 -0.104 0.000 2.470 63 G HA2 -0.166 3.795 3.960 0.002 0.000 0.286 63 G HA3 -0.166 3.795 3.960 0.002 0.000 0.286 63 G C -0.866 173.641 174.900 -0.655 0.000 1.115 63 G CA -0.487 44.444 45.100 -0.282 0.000 1.122 63 G HN 0.281 nan 8.290 nan 0.000 0.522 64 F N -1.128 118.726 119.950 -0.159 0.000 2.546 64 F HA 0.678 5.206 4.527 0.002 0.000 0.320 64 F C 1.127 176.916 175.800 -0.018 0.000 1.076 64 F CA -1.333 56.501 58.000 -0.277 0.000 0.928 64 F CB 1.398 40.323 39.000 -0.126 0.000 1.189 64 F HN 0.043 nan 8.300 nan 0.000 0.465 65 F N 0.613 120.725 119.950 0.270 0.000 2.765 65 F HA 0.177 4.705 4.527 0.001 0.000 0.302 65 F C 0.123 175.919 175.800 -0.007 0.000 1.111 65 F CA -0.475 57.661 58.000 0.227 0.000 1.359 65 F CB 0.038 39.106 39.000 0.114 0.000 1.097 65 F HN 0.498 nan 8.300 nan 0.000 0.577 66 N N -1.978 116.544 118.700 -0.296 0.000 2.598 66 N HA 0.274 5.015 4.740 0.002 0.000 0.263 66 N C -0.005 174.931 175.510 -0.955 0.000 1.254 66 N CA -0.988 51.415 53.050 -1.080 0.000 0.863 66 N CB 0.974 39.221 38.487 -0.399 0.000 1.586 66 N HN -0.250 nan 8.380 nan 0.000 0.491 67 R N 0.405 120.315 120.500 -0.983 0.000 2.143 67 R HA -0.168 4.173 4.340 0.002 0.000 0.239 67 R C 1.113 177.301 176.300 -0.186 0.000 1.126 67 R CA 1.914 57.846 56.100 -0.279 0.000 0.927 67 R CB -0.389 29.864 30.300 -0.079 0.000 0.860 67 R HN 0.584 nan 8.270 nan 0.000 0.433 68 K N 0.294 120.601 120.400 -0.156 0.000 2.034 68 K HA -0.207 4.114 4.320 0.002 0.000 0.214 68 K C 2.166 178.695 176.600 -0.119 0.000 1.051 68 K CA 1.780 58.018 56.287 -0.081 0.000 0.931 68 K CB -0.652 31.824 32.500 -0.039 0.000 0.715 68 K HN 0.288 nan 8.250 nan 0.000 0.446 69 A N 1.429 124.164 122.820 -0.142 0.000 1.908 69 A HA -0.153 4.167 4.320 0.002 0.000 0.218 69 A C 2.465 179.689 177.584 -0.600 0.000 1.181 69 A CA 2.470 54.402 52.037 -0.176 0.000 0.627 69 A CB -0.643 18.373 19.000 0.027 0.000 0.818 69 A HN 0.384 nan 8.150 nan 0.000 0.445 70 A N -0.482 121.935 122.820 -0.673 0.000 1.854 70 A HA -0.094 4.227 4.320 0.002 0.000 0.214 70 A C 1.867 179.067 177.584 -0.641 0.000 1.192 70 A CA 1.404 52.828 52.037 -1.022 0.000 0.611 70 A CB -0.639 18.119 19.000 -0.404 0.000 0.832 70 A HN 0.593 nan 8.150 nan 0.000 0.442 71 E N -0.424 119.542 120.200 -0.391 0.000 2.086 71 E HA -0.306 4.045 4.350 0.002 0.000 0.205 71 E C 2.284 178.637 176.600 -0.412 0.000 1.027 71 E CA 1.595 57.749 56.400 -0.409 0.000 0.830 71 E CB -0.252 29.360 29.700 -0.147 0.000 0.751 71 E HN 0.498 nan 8.360 nan 0.000 0.456 72 Q N 0.227 119.885 119.800 -0.237 0.000 1.967 72 Q HA -0.226 4.115 4.340 0.002 0.000 0.210 72 Q C 2.468 178.314 176.000 -0.257 0.000 1.005 72 Q CA 2.055 57.794 55.803 -0.107 0.000 0.862 72 Q CB -1.030 27.722 28.738 0.023 0.000 0.939 72 Q HN 0.338 nan 8.270 nan 0.000 0.417 73 S N 0.202 115.655 115.700 -0.411 0.000 2.400 73 S HA -0.131 4.340 4.470 0.002 0.000 0.232 73 S C 2.006 176.381 174.600 -0.376 0.000 1.025 73 S CA 1.453 59.392 58.200 -0.436 0.000 0.993 73 S CB -0.207 62.772 63.200 -0.369 0.000 0.808 73 S HN 0.402 nan 8.310 nan 0.000 0.478 74 A N 2.317 124.907 122.820 -0.383 0.000 1.851 74 A HA 0.155 4.476 4.320 0.002 0.000 0.216 74 A C 2.681 180.099 177.584 -0.276 0.000 1.195 74 A CA 2.287 54.145 52.037 -0.297 0.000 0.622 74 A CB -1.799 16.987 19.000 -0.356 0.000 0.831 74 A HN 1.083 nan 8.150 nan 0.000 0.444 75 A N 0.242 122.872 122.820 -0.317 0.000 1.892 75 A HA -0.267 4.054 4.320 0.002 0.000 0.218 75 A C 1.975 179.431 177.584 -0.213 0.000 1.188 75 A CA 2.383 54.297 52.037 -0.206 0.000 0.631 75 A CB -0.822 18.144 19.000 -0.056 0.000 0.822 75 A HN 0.811 nan 8.150 nan 0.000 0.447 76 E N -0.241 119.729 120.200 -0.383 0.000 2.273 76 E HA -0.156 4.195 4.350 0.002 0.000 0.198 76 E C 1.504 177.905 176.600 -0.330 0.000 1.002 76 E CA 1.651 57.667 56.400 -0.641 0.000 0.828 76 E CB -0.345 28.535 29.700 -1.366 0.000 0.747 76 E HN 0.306 nan 8.360 nan 0.000 0.491 77 V N 0.813 120.583 119.914 -0.239 0.000 2.302 77 V HA -0.148 3.973 4.120 0.002 0.000 0.243 77 V C 2.490 178.545 176.094 -0.064 0.000 1.036 77 V CA 1.672 63.904 62.300 -0.113 0.000 1.020 77 V CB -0.786 31.009 31.823 -0.047 0.000 0.657 77 V HN 0.535 nan 8.190 nan 0.000 0.453 78 A N -0.135 122.577 122.820 -0.179 0.000 1.877 78 A HA -0.172 4.149 4.320 0.002 0.000 0.216 78 A C 2.208 179.600 177.584 -0.320 0.000 1.186 78 A CA 1.818 53.585 52.037 -0.450 0.000 0.620 78 A CB -0.667 17.676 19.000 -1.095 0.000 0.822 78 A HN 0.482 nan 8.150 nan 0.000 0.443 79 L N -0.835 120.226 121.223 -0.271 0.000 2.034 79 L HA -0.304 4.037 4.340 0.002 0.000 0.217 79 L C 2.933 179.732 176.870 -0.118 0.000 1.077 79 L CA 1.720 56.443 54.840 -0.194 0.000 0.769 79 L CB -0.575 41.450 42.059 -0.058 0.000 0.890 79 L HN 0.347 nan 8.230 nan 0.000 0.435 80 R N 0.170 120.620 120.500 -0.083 0.000 2.083 80 R HA -0.108 4.233 4.340 0.002 0.000 0.237 80 R C 1.403 177.689 176.300 -0.024 0.000 1.137 80 R CA 1.010 57.086 56.100 -0.040 0.000 0.951 80 R CB -0.555 29.723 30.300 -0.038 0.000 0.851 80 R HN 0.394 nan 8.270 nan 0.000 0.434 81 E N 1.067 121.261 120.200 -0.009 0.000 2.379 81 E HA 0.029 4.379 4.350 0.002 0.000 0.209 81 E C 1.047 177.644 176.600 -0.004 0.000 1.284 81 E CA 0.201 56.625 56.400 0.040 0.000 1.333 81 E CB -0.001 29.809 29.700 0.185 0.000 1.307 81 E HN 0.317 nan 8.360 nan 0.000 0.441 82 L N -1.137 120.052 121.223 -0.056 0.000 3.147 82 L HA 0.221 4.562 4.340 0.002 0.000 0.166 82 L C 1.649 178.526 176.870 0.012 0.000 1.146 82 L CA 0.401 55.198 54.840 -0.072 0.000 0.858 82 L CB -0.345 41.533 42.059 -0.301 0.000 1.500 82 L HN -0.011 nan 8.230 nan 0.000 0.547 83 A N 0.710 123.546 122.820 0.027 0.000 2.247 83 A HA 0.010 4.331 4.320 0.002 0.000 0.205 83 A C 0.834 178.446 177.584 0.048 0.000 1.261 83 A CA 0.347 52.425 52.037 0.069 0.000 0.853 83 A CB -0.861 18.189 19.000 0.084 0.000 0.793 83 A HN 0.211 nan 8.150 nan 0.000 0.487 84 K N 0.000 120.419 120.400 0.032 0.000 0.000 84 K HA 0.000 4.321 4.320 0.002 0.000 0.000 84 K CA 0.000 56.303 56.287 0.027 0.000 0.000 84 K CB 0.000 32.512 32.500 0.020 0.000 0.000 84 K HN 0.000 nan 8.250 nan 0.000 0.000