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 1d3b_1_D DATA FIRST_RESID 2 DATA SEQUENCE TVGKSSKMLQ HIDYRMRCIL QDGRIFIGTF KAFDKHMNLI LCDCDEFRKI DATA SEQUENCE KPKNSKQAER EEKRVLGLVL LRGENLVSMT VEGPPP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.652 174.700 -0.079 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 3 V N 2.749 122.609 119.914 -0.091 0.000 2.599 3 V HA 0.416 4.536 4.120 0.000 0.000 0.300 3 V C 1.641 177.705 176.094 -0.051 0.000 1.034 3 V CA 1.779 64.026 62.300 -0.089 0.000 1.115 3 V CB 0.464 32.239 31.823 -0.079 0.000 0.934 3 V HN 1.473 nan 8.190 nan 0.000 0.485 4 G N 3.940 112.716 108.800 -0.040 0.000 2.176 4 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 4 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 4 G C 0.154 175.052 174.900 -0.003 0.000 0.979 4 G CA -0.155 44.941 45.100 -0.007 0.000 0.641 4 G HN 0.549 nan 8.290 nan 0.000 0.530 5 K N 1.219 121.604 120.400 -0.025 0.000 2.478 5 K HA 0.580 4.900 4.320 0.000 0.000 0.236 5 K C 1.176 177.769 176.600 -0.012 0.000 1.021 5 K CA 0.006 56.288 56.287 -0.010 0.000 1.010 5 K CB 1.159 33.648 32.500 -0.017 0.000 1.331 5 K HN 0.087 nan 8.250 nan 0.000 0.470 6 S N 0.816 116.555 115.700 0.065 0.000 2.372 6 S HA -0.205 4.265 4.470 0.000 0.000 0.227 6 S C 1.899 176.595 174.600 0.159 0.000 1.044 6 S CA 2.335 60.651 58.200 0.192 0.000 1.050 6 S CB 0.002 63.384 63.200 0.304 0.000 0.901 6 S HN 0.739 nan 8.310 nan 0.000 0.447 7 S N 1.215 116.970 115.700 0.093 0.000 2.419 7 S HA -0.021 4.449 4.470 0.000 0.000 0.233 7 S C 1.593 176.198 174.600 0.007 0.000 1.016 7 S CA 0.838 59.074 58.200 0.060 0.000 0.974 7 S CB -0.261 62.959 63.200 0.033 0.000 0.786 7 S HN 0.445 nan 8.310 nan 0.000 0.492 8 K N 0.258 120.645 120.400 -0.022 0.000 2.186 8 K HA 0.248 4.568 4.320 0.000 0.000 0.202 8 K C 2.142 178.687 176.600 -0.092 0.000 1.052 8 K CA 0.932 57.183 56.287 -0.060 0.000 0.965 8 K CB -0.210 32.269 32.500 -0.034 0.000 0.746 8 K HN 0.408 nan 8.250 nan 0.000 0.457 9 M N 0.510 120.039 119.600 -0.119 0.000 2.254 9 M HA -0.105 4.375 4.480 0.000 0.000 0.265 9 M C 2.009 178.287 176.300 -0.037 0.000 1.066 9 M CA 0.840 56.038 55.300 -0.170 0.000 1.123 9 M CB -0.092 32.103 32.600 -0.675 0.000 1.388 9 M HN 0.051 nan 8.290 nan 0.000 0.425 10 L N 0.748 121.992 121.223 0.034 0.000 2.079 10 L HA -0.231 4.109 4.340 0.000 0.000 0.210 10 L C 2.364 179.262 176.870 0.046 0.000 1.081 10 L CA 1.854 56.808 54.840 0.189 0.000 0.752 10 L CB -0.638 41.532 42.059 0.184 0.000 0.896 10 L HN 0.278 nan 8.230 nan 0.000 0.433 11 Q N -0.908 118.830 119.800 -0.104 0.000 2.291 11 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 11 Q C 1.648 177.481 176.000 -0.279 0.000 0.976 11 Q CA 1.637 57.306 55.803 -0.223 0.000 0.875 11 Q CB -0.565 27.945 28.738 -0.380 0.000 0.927 11 Q HN 0.728 nan 8.270 nan 0.000 0.450 12 H N -0.871 118.206 119.070 0.012 0.000 2.529 12 H HA 0.169 4.725 4.556 -0.000 0.000 0.277 12 H C 0.276 175.799 175.328 0.324 0.000 1.004 12 H CA -0.665 55.373 56.048 -0.017 0.000 1.167 12 H CB 0.542 30.279 29.762 -0.042 0.000 1.445 12 H HN 0.040 nan 8.280 nan 0.000 0.554 13 I N 1.990 122.699 120.570 0.232 0.000 2.775 13 I HA -0.203 3.967 4.170 0.000 0.000 0.290 13 I C 0.557 176.791 176.117 0.195 0.000 1.203 13 I CA 0.968 62.264 61.300 -0.007 0.000 1.433 13 I CB 0.413 38.349 38.000 -0.108 0.000 1.354 13 I HN 0.562 nan 8.210 nan 0.000 0.579 14 D N 3.110 123.598 120.400 0.147 0.000 2.439 14 D HA -0.245 4.395 4.640 0.000 0.000 0.172 14 D C -0.093 176.338 176.300 0.218 0.000 1.026 14 D CA 1.231 55.319 54.000 0.146 0.000 1.043 14 D CB -0.957 39.882 40.800 0.066 0.000 1.098 14 D HN 0.458 nan 8.370 nan 0.000 0.467 15 Y N 0.811 121.215 120.300 0.174 0.000 2.330 15 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 15 Y C 1.653 177.648 175.900 0.159 0.000 1.278 15 Y CA 0.144 58.339 58.100 0.159 0.000 1.453 15 Y CB 0.493 39.062 38.460 0.183 0.000 1.342 15 Y HN -0.285 nan 8.280 nan 0.000 0.590 16 R N 2.530 123.196 120.500 0.276 0.000 2.248 16 R HA 0.235 4.575 4.340 0.000 0.000 0.328 16 R C -0.851 175.548 176.300 0.166 0.000 1.067 16 R CA -0.079 56.133 56.100 0.186 0.000 0.924 16 R CB 0.259 30.633 30.300 0.123 0.000 1.013 16 R HN 0.534 nan 8.270 nan 0.000 0.454 17 M N 2.335 122.008 119.600 0.122 0.000 2.528 17 M HA 0.376 4.856 4.480 0.000 0.000 0.321 17 M C 0.085 176.376 176.300 -0.016 0.000 1.153 17 M CA -0.842 54.458 55.300 -0.000 0.000 0.951 17 M CB 1.912 34.441 32.600 -0.118 0.000 1.705 17 M HN 0.301 nan 8.290 nan 0.000 0.451 18 R N 1.484 121.949 120.500 -0.058 0.000 2.198 18 R HA 0.513 4.853 4.340 0.000 0.000 0.339 18 R C -1.526 174.743 176.300 -0.051 0.000 1.020 18 R CA -0.200 55.883 56.100 -0.029 0.000 0.864 18 R CB 0.379 30.648 30.300 -0.052 0.000 1.105 18 R HN 0.793 nan 8.270 nan 0.000 0.463 19 C N 7.074 126.383 119.300 0.015 0.000 2.264 19 C HA 0.487 4.947 4.460 0.000 0.000 0.324 19 C C 0.166 175.224 174.990 0.113 0.000 1.267 19 C CA -0.907 58.116 59.018 0.009 0.000 1.618 19 C CB -0.353 27.380 27.740 -0.011 0.000 2.278 19 C HN 0.725 nan 8.230 nan 0.000 0.499 20 I N 4.226 124.826 120.570 0.049 0.000 2.354 20 I HA 0.373 4.543 4.170 0.000 0.000 0.292 20 I C 0.086 176.248 176.117 0.074 0.000 0.989 20 I CA -0.249 61.096 61.300 0.075 0.000 1.188 20 I CB 0.785 38.796 38.000 0.018 0.000 1.342 20 I HN 0.455 nan 8.210 nan 0.000 0.457 21 L N 4.698 125.997 121.223 0.128 0.000 2.468 21 L HA 0.209 4.549 4.340 0.000 0.000 0.254 21 L C 1.597 178.502 176.870 0.057 0.000 1.171 21 L CA -0.220 54.678 54.840 0.097 0.000 0.809 21 L CB 0.618 42.769 42.059 0.154 0.000 1.155 21 L HN 0.718 nan 8.230 nan 0.000 0.473 22 Q N 0.595 120.419 119.800 0.040 0.000 2.181 22 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 22 Q C 0.857 176.873 176.000 0.027 0.000 0.980 22 Q CA 2.025 57.843 55.803 0.026 0.000 0.862 22 Q CB 0.136 28.886 28.738 0.020 0.000 0.905 22 Q HN 0.806 nan 8.270 nan 0.000 0.429 23 D N -2.283 118.140 120.400 0.038 0.000 2.328 23 D HA 0.099 4.739 4.640 0.000 0.000 0.226 23 D C 1.022 177.340 176.300 0.029 0.000 1.066 23 D CA 0.778 54.797 54.000 0.031 0.000 0.861 23 D CB 0.231 41.052 40.800 0.034 0.000 0.912 23 D HN 0.388 nan 8.370 nan 0.000 0.521 24 G N 0.281 109.101 108.800 0.034 0.000 2.194 24 G HA2 -0.315 3.645 3.960 0.000 0.000 0.236 24 G HA3 -0.315 3.645 3.960 0.000 0.000 0.236 24 G C 0.300 175.216 174.900 0.026 0.000 0.987 24 G CA -0.239 44.876 45.100 0.024 0.000 0.635 24 G HN 0.432 nan 8.290 nan 0.000 0.520 25 R N 0.033 120.559 120.500 0.044 0.000 2.570 25 R HA 0.491 4.831 4.340 0.000 0.000 0.277 25 R C 0.224 176.530 176.300 0.010 0.000 1.039 25 R CA 0.366 56.468 56.100 0.003 0.000 1.065 25 R CB 0.444 30.781 30.300 0.061 0.000 0.964 25 R HN 0.357 nan 8.270 nan 0.000 0.428 26 I N 3.406 123.911 120.570 -0.108 0.000 2.404 26 I HA 0.284 4.454 4.170 0.000 0.000 0.293 26 I C -0.736 175.251 176.117 -0.216 0.000 0.992 26 I CA -0.561 60.720 61.300 -0.031 0.000 1.149 26 I CB 1.222 39.234 38.000 0.021 0.000 1.315 26 I HN 0.353 nan 8.210 nan 0.000 0.446 27 F N 6.612 126.611 119.950 0.082 0.000 2.402 27 F HA 0.542 5.069 4.527 -0.000 0.000 0.355 27 F C -0.030 175.824 175.800 0.090 0.000 1.123 27 F CA -0.476 57.573 58.000 0.082 0.000 1.021 27 F CB 1.197 40.219 39.000 0.037 0.000 1.160 27 F HN 0.142 nan 8.300 nan 0.000 0.451 28 I N 3.154 123.879 120.570 0.258 0.000 2.389 28 I HA 0.757 4.927 4.170 0.000 0.000 0.288 28 I C 0.282 176.513 176.117 0.189 0.000 0.999 28 I CA -0.260 61.160 61.300 0.201 0.000 1.129 28 I CB 1.425 39.547 38.000 0.203 0.000 1.288 28 I HN 0.727 nan 8.210 nan 0.000 0.444 29 G N 3.121 112.018 108.800 0.162 0.000 2.663 29 G HA2 0.421 4.381 3.960 0.000 0.000 0.299 29 G HA3 0.421 4.381 3.960 0.000 0.000 0.299 29 G C -1.292 173.710 174.900 0.170 0.000 1.372 29 G CA -0.454 44.741 45.100 0.159 0.000 0.781 29 G HN 0.290 nan 8.290 nan 0.000 0.491 30 T N 1.451 116.108 114.554 0.171 0.000 2.723 30 T HA 0.301 4.651 4.350 0.000 0.000 0.297 30 T C -0.644 174.217 174.700 0.269 0.000 0.925 30 T CA -0.004 62.211 62.100 0.192 0.000 1.030 30 T CB 0.441 69.388 68.868 0.131 0.000 0.905 30 T HN 0.340 nan 8.240 nan 0.000 0.502 31 F N 4.929 124.950 119.950 0.118 0.000 2.462 31 F HA 0.274 4.801 4.527 -0.000 0.000 0.360 31 F C 1.066 176.945 175.800 0.132 0.000 1.134 31 F CA -1.033 57.041 58.000 0.123 0.000 1.148 31 F CB 0.353 39.431 39.000 0.130 0.000 1.147 31 F HN 0.385 nan 8.300 nan 0.000 0.550 32 K N 4.153 124.581 120.400 0.048 0.000 2.308 32 K HA 0.440 4.760 4.320 0.000 0.000 0.197 32 K C 0.202 176.678 176.600 -0.208 0.000 1.049 32 K CA 0.676 56.911 56.287 -0.086 0.000 0.991 32 K CB 0.365 32.875 32.500 0.017 0.000 0.836 32 K HN 0.556 nan 8.250 nan 0.000 0.500 33 A N 0.726 123.438 122.820 -0.179 0.000 2.586 33 A HA 0.638 4.958 4.320 0.000 0.000 0.291 33 A C -1.642 176.078 177.584 0.227 0.000 1.062 33 A CA -0.885 51.096 52.037 -0.093 0.000 0.666 33 A CB 0.754 19.729 19.000 -0.042 0.000 1.281 33 A HN 0.145 nan 8.150 nan 0.000 0.421 34 F N -0.340 119.637 119.950 0.045 0.000 2.713 34 F HA 0.806 5.333 4.527 0.000 0.000 0.311 34 F C -1.018 174.829 175.800 0.078 0.000 1.141 34 F CA -0.629 57.471 58.000 0.166 0.000 0.939 34 F CB 1.157 40.354 39.000 0.328 0.000 1.325 34 F HN 0.741 nan 8.300 nan 0.000 0.453 35 D N 0.104 120.544 120.400 0.067 0.000 2.654 35 D HA 0.237 4.877 4.640 0.000 0.000 0.255 35 D C 0.450 176.777 176.300 0.047 0.000 1.101 35 D CA -0.725 53.219 54.000 -0.093 0.000 1.116 35 D CB 1.052 41.851 40.800 -0.003 0.000 1.348 35 D HN 0.747 nan 8.370 nan 0.000 0.609 36 K N -0.655 119.675 120.400 -0.116 0.000 2.362 36 K HA -0.142 4.178 4.320 0.000 0.000 0.200 36 K C 0.508 177.005 176.600 -0.172 0.000 1.046 36 K CA 0.931 57.138 56.287 -0.134 0.000 0.952 36 K CB -0.402 31.946 32.500 -0.254 0.000 0.753 36 K HN 0.417 nan 8.250 nan 0.000 0.466 37 H N 0.832 119.958 119.070 0.095 0.000 2.539 37 H HA 0.182 4.738 4.556 0.000 0.000 0.267 37 H C 0.441 175.823 175.328 0.089 0.000 0.982 37 H CA 0.635 56.726 56.048 0.073 0.000 1.146 37 H CB 0.256 30.046 29.762 0.046 0.000 1.382 37 H HN 0.142 nan 8.280 nan 0.000 0.577 38 M N -0.395 119.336 119.600 0.219 0.000 2.939 38 M HA -0.202 4.278 4.480 0.000 0.000 0.202 38 M C -0.515 175.890 176.300 0.174 0.000 0.592 38 M CA 0.229 55.646 55.300 0.194 0.000 0.749 38 M CB -2.223 30.432 32.600 0.091 0.000 2.692 38 M HN 0.209 nan 8.290 nan 0.000 0.382 39 N N 1.668 120.487 118.700 0.198 0.000 2.518 39 N HA 0.608 5.348 4.740 0.000 0.000 0.266 39 N C 0.047 175.675 175.510 0.197 0.000 1.196 39 N CA 0.199 53.334 53.050 0.141 0.000 0.947 39 N CB 0.949 39.510 38.487 0.124 0.000 1.098 39 N HN 0.441 nan 8.380 nan 0.000 0.450 40 L N 1.477 122.791 121.223 0.151 0.000 2.323 40 L HA 0.578 4.918 4.340 0.000 0.000 0.265 40 L C -0.317 176.660 176.870 0.178 0.000 1.012 40 L CA -0.995 53.992 54.840 0.246 0.000 0.820 40 L CB 1.850 44.019 42.059 0.183 0.000 1.334 40 L HN 0.197 nan 8.230 nan 0.000 0.427 41 I N 3.125 123.841 120.570 0.244 0.000 2.389 41 I HA 0.448 4.618 4.170 0.000 0.000 0.288 41 I C -0.525 175.726 176.117 0.223 0.000 0.999 41 I CA -0.290 61.106 61.300 0.160 0.000 1.129 41 I CB 1.677 39.740 38.000 0.105 0.000 1.288 41 I HN 0.400 nan 8.210 nan 0.000 0.444 42 L N 6.519 127.841 121.223 0.165 0.000 2.349 42 L HA 0.493 4.833 4.340 0.000 0.000 0.278 42 L C 0.030 176.979 176.870 0.132 0.000 0.996 42 L CA -0.602 54.345 54.840 0.179 0.000 0.825 42 L CB 1.986 44.139 42.059 0.158 0.000 1.243 42 L HN 0.688 nan 8.230 nan 0.000 0.412 43 C N 1.032 120.408 119.300 0.128 0.000 2.358 43 C HA 0.507 4.967 4.460 0.000 0.000 0.354 43 C C 0.425 175.471 174.990 0.094 0.000 1.183 43 C CA -0.528 58.546 59.018 0.094 0.000 2.150 43 C CB 1.264 29.049 27.740 0.075 0.000 2.361 43 C HN 0.980 nan 8.230 nan 0.000 0.535 44 D N 0.696 121.141 120.400 0.075 0.000 2.689 44 D HA -0.192 4.448 4.640 0.000 0.000 0.237 44 D C -0.037 176.315 176.300 0.087 0.000 1.148 44 D CA 1.033 55.075 54.000 0.070 0.000 0.656 44 D CB -1.358 39.482 40.800 0.066 0.000 1.050 44 D HN 0.889 nan 8.370 nan 0.000 0.426 45 C N 1.117 120.475 119.300 0.097 0.000 2.388 45 C HA 0.335 4.795 4.460 0.000 0.000 0.362 45 C C 0.054 175.097 174.990 0.088 0.000 1.266 45 C CA -0.462 58.632 59.018 0.127 0.000 2.028 45 C CB 0.489 28.329 27.740 0.167 0.000 2.440 45 C HN 0.187 nan 8.230 nan 0.000 0.547 46 D N 2.992 123.436 120.400 0.074 0.000 2.342 46 D HA 0.376 5.016 4.640 0.000 0.000 0.243 46 D C -0.695 175.500 176.300 -0.175 0.000 1.019 46 D CA -0.123 53.824 54.000 -0.088 0.000 0.864 46 D CB 1.635 42.345 40.800 -0.151 0.000 1.315 46 D HN 0.741 nan 8.370 nan 0.000 0.468 47 E N 1.410 121.365 120.200 -0.409 0.000 2.183 47 E HA 0.423 4.773 4.350 0.000 0.000 0.271 47 E C -1.359 174.838 176.600 -0.671 0.000 0.919 47 E CA -0.550 55.504 56.400 -0.576 0.000 0.781 47 E CB 0.894 30.226 29.700 -0.614 0.000 1.140 47 E HN 0.174 nan 8.360 nan 0.000 0.402 48 F N 2.800 122.562 119.950 -0.314 0.000 2.529 48 F HA 0.493 5.021 4.527 0.000 0.000 0.320 48 F C 0.148 175.834 175.800 -0.189 0.000 1.118 48 F CA -0.798 57.087 58.000 -0.190 0.000 0.915 48 F CB 1.870 40.790 39.000 -0.133 0.000 1.161 48 F HN 0.261 nan 8.300 nan 0.000 0.445 49 R N 2.620 123.134 120.500 0.024 0.000 2.480 49 R HA 0.501 4.841 4.340 0.000 0.000 0.306 49 R C -1.121 175.193 176.300 0.023 0.000 0.958 49 R CA -1.082 55.014 56.100 -0.007 0.000 0.861 49 R CB 2.416 32.692 30.300 -0.039 0.000 1.171 49 R HN 0.558 nan 8.270 nan 0.000 0.445 50 K N 3.538 123.947 120.400 0.015 0.000 2.265 50 K HA 0.451 4.771 4.320 0.000 0.000 0.267 50 K C -0.509 176.094 176.600 0.004 0.000 0.994 50 K CA -0.291 56.003 56.287 0.012 0.000 0.860 50 K CB 1.472 33.974 32.500 0.003 0.000 1.099 50 K HN 0.385 nan 8.250 nan 0.000 0.448 51 I N 2.783 123.355 120.570 0.004 0.000 2.406 51 I HA 0.252 4.422 4.170 0.000 0.000 0.290 51 I C -0.312 175.806 176.117 0.001 0.000 0.999 51 I CA -0.774 60.527 61.300 0.001 0.000 1.124 51 I CB 1.652 39.652 38.000 0.001 0.000 1.289 51 I HN 0.403 nan 8.210 nan 0.000 0.441 52 K N 8.074 128.474 120.400 -0.000 0.000 2.334 52 K HA 0.477 4.797 4.320 0.000 0.000 0.265 52 K C -2.479 174.121 176.600 -0.000 0.000 1.039 52 K CA -1.525 54.761 56.287 -0.001 0.000 0.920 52 K CB 0.923 33.422 32.500 -0.001 0.000 1.160 52 K HN 0.234 nan 8.250 nan 0.000 0.451 53 P HA 0.018 nan 4.420 nan 0.000 0.268 53 P C 0.002 177.302 177.300 -0.000 0.000 1.205 53 P CA -0.269 62.831 63.100 -0.000 0.000 0.771 53 P CB 0.793 32.493 31.700 -0.001 0.000 0.858 54 K N 1.052 121.452 120.400 -0.000 0.000 2.059 54 K HA -0.178 4.142 4.320 0.000 0.000 0.212 54 K C 0.884 177.484 176.600 -0.000 0.000 1.050 54 K CA 1.164 57.451 56.287 -0.000 0.000 0.927 54 K CB -0.544 31.956 32.500 0.000 0.000 0.714 54 K HN 0.424 nan 8.250 nan 0.000 0.447 55 N N 1.366 120.065 118.700 -0.001 0.000 2.431 55 N HA -0.006 4.734 4.740 0.000 0.000 0.265 55 N C 0.167 175.677 175.510 -0.001 0.000 1.184 55 N CA 0.223 53.272 53.050 -0.001 0.000 0.943 55 N CB 0.932 39.419 38.487 -0.001 0.000 1.080 55 N HN -0.008 nan 8.380 nan 0.000 0.477 56 S N 3.648 119.347 115.700 -0.001 0.000 2.419 56 S HA -0.122 4.348 4.470 0.000 0.000 0.235 56 S C 1.165 175.764 174.600 -0.001 0.000 1.019 56 S CA 1.173 59.372 58.200 -0.001 0.000 0.982 56 S CB 0.033 63.232 63.200 -0.001 0.000 0.789 56 S HN 0.661 nan 8.310 nan 0.000 0.490 57 K N 0.733 121.132 120.400 -0.001 0.000 2.404 57 K HA 0.143 4.463 4.320 0.000 0.000 0.194 57 K C 0.779 177.378 176.600 -0.001 0.000 1.023 57 K CA -0.048 56.238 56.287 -0.001 0.000 1.094 57 K CB 0.191 32.690 32.500 -0.001 0.000 0.841 57 K HN 0.399 nan 8.250 nan 0.000 0.523 58 Q N 1.046 120.845 119.800 -0.001 0.000 2.259 58 Q HA 0.330 4.670 4.340 0.000 0.000 0.249 58 Q C -0.850 175.149 176.000 -0.001 0.000 0.914 58 Q CA -0.493 55.309 55.803 -0.001 0.000 0.904 58 Q CB 1.178 29.915 28.738 -0.001 0.000 1.213 58 Q HN 0.167 nan 8.270 nan 0.000 0.428 59 A N 3.840 126.660 122.820 -0.001 0.000 2.462 59 A HA 0.114 4.434 4.320 0.000 0.000 0.243 59 A C -0.227 177.357 177.584 -0.000 0.000 1.076 59 A CA -0.203 51.834 52.037 -0.000 0.000 0.773 59 A CB 0.282 19.282 19.000 0.000 0.000 1.010 59 A HN 0.826 nan 8.150 nan 0.000 0.493 60 E N 0.420 120.620 120.200 -0.001 0.000 2.392 60 E HA 0.219 4.569 4.350 0.000 0.000 0.264 60 E C 0.116 176.717 176.600 0.002 0.000 1.024 60 E CA 0.168 56.568 56.400 -0.000 0.000 0.903 60 E CB 0.767 30.466 29.700 -0.002 0.000 0.963 60 E HN 0.584 nan 8.360 nan 0.000 0.432 61 R N 2.004 122.506 120.500 0.004 0.000 2.686 61 R HA 0.261 4.601 4.340 0.000 0.000 0.283 61 R C -1.185 175.124 176.300 0.014 0.000 0.978 61 R CA -0.574 55.530 56.100 0.008 0.000 0.897 61 R CB 1.551 31.854 30.300 0.005 0.000 1.192 61 R HN 0.521 nan 8.270 nan 0.000 0.457 62 E N 2.785 123.001 120.200 0.026 0.000 2.165 62 E HA 0.207 4.557 4.350 0.000 0.000 0.266 62 E C -1.268 175.366 176.600 0.057 0.000 0.889 62 E CA -0.562 55.869 56.400 0.052 0.000 0.756 62 E CB 1.420 31.160 29.700 0.066 0.000 1.131 62 E HN 0.560 nan 8.360 nan 0.000 0.411 63 E N 3.842 124.066 120.200 0.041 0.000 2.183 63 E HA 0.301 4.651 4.350 0.000 0.000 0.271 63 E C -0.822 175.734 176.600 -0.074 0.000 0.919 63 E CA -0.859 55.535 56.400 -0.010 0.000 0.781 63 E CB 2.214 31.892 29.700 -0.037 0.000 1.140 63 E HN 0.238 nan 8.360 nan 0.000 0.402 64 K N 3.245 123.552 120.400 -0.155 0.000 2.324 64 K HA 0.426 4.746 4.320 0.000 0.000 0.253 64 K C -0.943 175.464 176.600 -0.322 0.000 0.932 64 K CA -0.658 55.371 56.287 -0.429 0.000 0.799 64 K CB 1.255 33.480 32.500 -0.457 0.000 1.154 64 K HN 0.454 nan 8.250 nan 0.000 0.425 65 R N 2.423 122.696 120.500 -0.379 0.000 2.621 65 R HA 0.354 4.694 4.340 0.000 0.000 0.292 65 R C -0.980 175.182 176.300 -0.229 0.000 0.969 65 R CA -0.990 54.971 56.100 -0.231 0.000 0.887 65 R CB 2.271 32.474 30.300 -0.162 0.000 1.180 65 R HN 0.283 nan 8.270 nan 0.000 0.450 66 V N 5.317 125.148 119.914 -0.139 0.000 2.432 66 V HA 0.120 4.240 4.120 0.000 0.000 0.271 66 V C 1.059 177.126 176.094 -0.045 0.000 1.046 66 V CA 0.130 62.375 62.300 -0.091 0.000 0.945 66 V CB 1.054 32.844 31.823 -0.055 0.000 0.992 66 V HN 0.732 nan 8.190 nan 0.000 0.471 67 L N 4.069 125.285 121.223 -0.012 0.000 2.349 67 L HA 0.537 4.877 4.340 0.000 0.000 0.200 67 L C 1.413 178.305 176.870 0.036 0.000 1.064 67 L CA 0.937 55.793 54.840 0.027 0.000 0.821 67 L CB -0.267 41.842 42.059 0.084 0.000 1.027 67 L HN 0.903 nan 8.230 nan 0.000 0.476 68 G N 0.505 109.332 108.800 0.044 0.000 2.545 68 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 68 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 68 G C -1.358 173.576 174.900 0.057 0.000 1.167 68 G CA -0.313 44.812 45.100 0.043 0.000 1.151 68 G HN -0.021 nan 8.290 nan 0.000 0.581 69 L N 1.550 122.802 121.223 0.049 0.000 2.283 69 L HA 0.710 5.050 4.340 0.000 0.000 0.287 69 L C 0.149 177.049 176.870 0.051 0.000 1.073 69 L CA -0.491 54.380 54.840 0.052 0.000 0.822 69 L CB 0.888 42.971 42.059 0.040 0.000 1.186 69 L HN 0.621 nan 8.230 nan 0.000 0.436 70 V N 6.389 126.339 119.914 0.061 0.000 2.581 70 V HA 0.399 4.519 4.120 0.000 0.000 0.303 70 V C -0.188 175.919 176.094 0.022 0.000 1.041 70 V CA -0.725 61.599 62.300 0.040 0.000 0.907 70 V CB 1.906 33.762 31.823 0.055 0.000 0.994 70 V HN 0.660 nan 8.190 nan 0.000 0.442 71 L N 5.445 126.666 121.223 -0.003 0.000 2.277 71 L HA 0.567 4.907 4.340 0.000 0.000 0.284 71 L C -0.930 175.902 176.870 -0.064 0.000 1.028 71 L CA -0.587 54.249 54.840 -0.006 0.000 0.835 71 L CB 1.041 43.103 42.059 0.005 0.000 1.215 71 L HN 0.590 nan 8.230 nan 0.000 0.425 72 L N 5.630 126.797 121.223 -0.093 0.000 2.264 72 L HA 0.433 4.773 4.340 0.000 0.000 0.289 72 L C -0.021 176.781 176.870 -0.113 0.000 1.044 72 L CA -0.160 54.556 54.840 -0.206 0.000 0.807 72 L CB 0.711 42.575 42.059 -0.325 0.000 1.192 72 L HN 0.517 nan 8.230 nan 0.000 0.425 73 R N 3.686 124.121 120.500 -0.108 0.000 2.442 73 R HA 0.164 4.504 4.340 0.000 0.000 0.291 73 R C 1.089 177.367 176.300 -0.036 0.000 1.069 73 R CA 0.523 56.594 56.100 -0.048 0.000 1.022 73 R CB 0.619 30.893 30.300 -0.042 0.000 0.976 73 R HN 0.951 nan 8.270 nan 0.000 0.443 74 G N 2.169 110.978 108.800 0.016 0.000 2.534 74 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 74 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 74 G C 1.125 176.038 174.900 0.022 0.000 1.128 74 G CA 0.438 45.556 45.100 0.029 0.000 0.784 74 G HN 0.785 nan 8.290 nan 0.000 0.542 75 E N 0.624 120.834 120.200 0.017 0.000 2.338 75 E HA -0.081 4.269 4.350 0.000 0.000 0.197 75 E C 1.507 178.111 176.600 0.006 0.000 1.007 75 E CA 0.920 57.328 56.400 0.015 0.000 0.849 75 E CB -0.162 29.544 29.700 0.009 0.000 0.774 75 E HN 0.314 nan 8.360 nan 0.000 0.506 76 N N 0.537 119.236 118.700 -0.002 0.000 2.325 76 N HA 0.046 4.786 4.740 0.000 0.000 0.182 76 N C 0.034 175.546 175.510 0.005 0.000 1.088 76 N CA -0.042 53.011 53.050 0.004 0.000 0.879 76 N CB 0.349 38.838 38.487 0.004 0.000 0.983 76 N HN 0.204 nan 8.380 nan 0.000 0.471 77 L N 2.237 123.454 121.223 -0.009 0.000 2.361 77 L HA 0.078 4.418 4.340 0.000 0.000 0.278 77 L C 1.047 177.908 176.870 -0.015 0.000 1.113 77 L CA 0.064 54.894 54.840 -0.017 0.000 0.849 77 L CB 0.979 43.013 42.059 -0.041 0.000 1.155 77 L HN -0.064 nan 8.230 nan 0.000 0.452 78 V N 1.121 121.027 119.914 -0.012 0.000 3.635 78 V HA 0.485 4.605 4.120 0.000 0.000 0.266 78 V C 0.552 176.626 176.094 -0.034 0.000 1.316 78 V CA 0.650 62.940 62.300 -0.017 0.000 1.060 78 V CB 0.089 31.908 31.823 -0.006 0.000 0.820 78 V HN 0.767 nan 8.190 nan 0.000 0.447 79 S N -0.279 115.394 115.700 -0.045 0.000 2.547 79 S HA 0.798 5.268 4.470 0.000 0.000 0.270 79 S C -1.343 173.198 174.600 -0.099 0.000 1.150 79 S CA -0.629 57.531 58.200 -0.067 0.000 0.850 79 S CB 1.882 65.052 63.200 -0.050 0.000 1.118 79 S HN 0.368 nan 8.310 nan 0.000 0.461 80 M N 2.808 122.322 119.600 -0.142 0.000 2.324 80 M HA 0.448 4.928 4.480 0.000 0.000 0.288 80 M C -1.072 175.090 176.300 -0.231 0.000 1.097 80 M CA -0.452 54.724 55.300 -0.207 0.000 0.928 80 M CB 2.566 34.978 32.600 -0.312 0.000 1.648 80 M HN 0.808 nan 8.290 nan 0.000 0.460 81 T N -0.504 113.919 114.554 -0.218 0.000 2.906 81 T HA 0.666 5.016 4.350 0.000 0.000 0.295 81 T C -0.493 174.071 174.700 -0.227 0.000 1.061 81 T CA -0.897 61.072 62.100 -0.218 0.000 1.000 81 T CB 1.473 70.262 68.868 -0.132 0.000 1.103 81 T HN 0.335 nan 8.240 nan 0.000 0.486 82 V N 2.779 122.550 119.914 -0.239 0.000 2.485 82 V HA 0.159 4.279 4.120 0.000 0.000 0.287 82 V C 1.492 177.569 176.094 -0.028 0.000 1.022 82 V CA 0.247 62.467 62.300 -0.135 0.000 1.067 82 V CB 0.495 32.268 31.823 -0.083 0.000 0.967 82 V HN 1.108 nan 8.190 nan 0.000 0.479 83 E N 3.532 123.744 120.200 0.019 0.000 2.166 83 E HA 0.277 4.628 4.350 0.000 0.000 0.192 83 E C 0.707 177.342 176.600 0.059 0.000 0.967 83 E CA 1.034 57.447 56.400 0.021 0.000 0.840 83 E CB 0.526 30.238 29.700 0.021 0.000 0.795 83 E HN 0.870 nan 8.360 nan 0.000 0.470 84 G N -0.311 108.561 108.800 0.121 0.000 2.547 84 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 84 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 84 G C -3.018 171.973 174.900 0.152 0.000 1.471 84 G CA -1.171 43.998 45.100 0.115 0.000 0.798 84 G HN -0.149 nan 8.290 nan 0.000 0.504 85 P HA 0.285 nan 4.420 nan 0.000 0.271 85 P C -2.511 174.651 177.300 -0.230 0.000 1.233 85 P CA -1.008 61.953 63.100 -0.231 0.000 0.789 85 P CB -0.162 31.434 31.700 -0.172 0.000 0.951 86 P HA 0.041 nan 4.420 nan 0.000 0.260 86 P C -2.152 175.097 177.300 -0.085 0.000 1.172 86 P CA -0.267 62.726 63.100 -0.178 0.000 0.760 86 P CB -1.073 30.505 31.700 -0.203 0.000 0.773 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 87 P CB 0.000 31.710 31.700 0.017 0.000 0.726