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_J 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 0.000 174.651 174.700 -0.082 0.000 1.109 2 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 3 V N 2.672 122.537 119.914 -0.081 0.000 2.644 3 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 3 V C 1.677 177.742 176.094 -0.048 0.000 1.053 3 V CA 2.011 64.262 62.300 -0.081 0.000 1.186 3 V CB 0.401 32.187 31.823 -0.062 0.000 0.895 3 V HN 1.452 nan 8.190 nan 0.000 0.490 4 G N 3.848 112.627 108.800 -0.035 0.000 2.175 4 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 4 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 4 G C 0.095 174.991 174.900 -0.006 0.000 0.982 4 G CA -0.102 44.995 45.100 -0.005 0.000 0.641 4 G HN 0.563 nan 8.290 nan 0.000 0.527 5 K N 1.130 121.510 120.400 -0.033 0.000 2.527 5 K HA 0.598 4.918 4.320 -0.000 0.000 0.240 5 K C 1.086 177.668 176.600 -0.029 0.000 0.989 5 K CA -0.033 56.240 56.287 -0.024 0.000 0.985 5 K CB 1.272 33.749 32.500 -0.038 0.000 1.221 5 K HN 0.072 nan 8.250 nan 0.000 0.458 6 S N 0.861 116.596 115.700 0.058 0.000 2.365 6 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 6 S C 1.934 176.615 174.600 0.133 0.000 1.039 6 S CA 2.327 60.642 58.200 0.192 0.000 1.033 6 S CB -0.022 63.346 63.200 0.280 0.000 0.887 6 S HN 0.752 nan 8.310 nan 0.000 0.447 7 S N 1.673 117.413 115.700 0.066 0.000 2.383 7 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 7 S C 1.623 176.204 174.600 -0.030 0.000 1.030 7 S CA 1.162 59.382 58.200 0.033 0.000 1.002 7 S CB -0.353 62.855 63.200 0.013 0.000 0.829 7 S HN 0.486 nan 8.310 nan 0.000 0.467 8 K N 0.559 120.912 120.400 -0.078 0.000 2.116 8 K HA 0.241 4.561 4.320 -0.000 0.000 0.203 8 K C 2.283 178.727 176.600 -0.260 0.000 1.052 8 K CA 1.173 57.363 56.287 -0.161 0.000 0.952 8 K CB -0.273 32.145 32.500 -0.136 0.000 0.729 8 K HN 0.364 nan 8.250 nan 0.000 0.446 9 M N 0.447 119.902 119.600 -0.242 0.000 2.229 9 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 9 M C 2.017 178.236 176.300 -0.135 0.000 1.063 9 M CA 1.020 56.141 55.300 -0.298 0.000 1.114 9 M CB -0.162 31.988 32.600 -0.750 0.000 1.387 9 M HN 0.096 nan 8.290 nan 0.000 0.420 10 L N 0.689 121.893 121.223 -0.032 0.000 2.127 10 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 10 L C 2.375 179.274 176.870 0.048 0.000 1.089 10 L CA 1.724 56.661 54.840 0.161 0.000 0.757 10 L CB -0.440 41.736 42.059 0.196 0.000 0.899 10 L HN 0.289 nan 8.230 nan 0.000 0.434 11 Q N -1.364 118.387 119.800 -0.083 0.000 2.436 11 Q HA -0.122 4.217 4.340 -0.000 0.000 0.209 11 Q C 1.344 177.313 176.000 -0.051 0.000 0.965 11 Q CA 1.238 56.979 55.803 -0.103 0.000 0.910 11 Q CB -0.375 28.217 28.738 -0.244 0.000 0.980 11 Q HN 0.731 nan 8.270 nan 0.000 0.491 12 H N -0.775 118.327 119.070 0.055 0.000 2.586 12 H HA 0.165 4.721 4.556 -0.000 0.000 0.273 12 H C 0.255 175.809 175.328 0.376 0.000 0.997 12 H CA -0.814 55.270 56.048 0.061 0.000 1.177 12 H CB 0.759 30.545 29.762 0.040 0.000 1.471 12 H HN 0.033 nan 8.280 nan 0.000 0.538 13 I N 2.086 122.798 120.570 0.235 0.000 2.775 13 I HA -0.215 3.955 4.170 -0.000 0.000 0.290 13 I C 0.635 176.864 176.117 0.187 0.000 1.203 13 I CA 0.936 62.216 61.300 -0.033 0.000 1.433 13 I CB 0.326 38.264 38.000 -0.104 0.000 1.354 13 I HN 0.543 nan 8.210 nan 0.000 0.579 14 D N 3.096 123.572 120.400 0.126 0.000 2.653 14 D HA -0.262 4.377 4.640 -0.000 0.000 0.184 14 D C -0.047 176.349 176.300 0.160 0.000 0.993 14 D CA 1.197 55.264 54.000 0.113 0.000 1.027 14 D CB -1.110 39.707 40.800 0.030 0.000 1.089 14 D HN 0.480 nan 8.370 nan 0.000 0.447 15 Y N 0.612 121.001 120.300 0.148 0.000 2.330 15 Y HA 0.257 4.806 4.550 -0.001 0.000 0.341 15 Y C 1.665 177.640 175.900 0.124 0.000 1.278 15 Y CA 0.227 58.400 58.100 0.122 0.000 1.453 15 Y CB 0.515 39.047 38.460 0.120 0.000 1.342 15 Y HN -0.291 nan 8.280 nan 0.000 0.590 16 R N 2.671 123.313 120.500 0.237 0.000 2.216 16 R HA 0.248 4.587 4.340 -0.000 0.000 0.332 16 R C -0.921 175.456 176.300 0.129 0.000 1.056 16 R CA -0.116 56.078 56.100 0.156 0.000 0.901 16 R CB 0.290 30.650 30.300 0.100 0.000 1.039 16 R HN 0.572 nan 8.270 nan 0.000 0.456 17 M N 2.320 121.980 119.600 0.100 0.000 2.528 17 M HA 0.398 4.878 4.480 -0.000 0.000 0.321 17 M C 0.123 176.415 176.300 -0.012 0.000 1.153 17 M CA -0.841 54.452 55.300 -0.012 0.000 0.951 17 M CB 1.854 34.386 32.600 -0.112 0.000 1.705 17 M HN 0.271 nan 8.290 nan 0.000 0.451 18 R N 1.319 121.788 120.500 -0.052 0.000 2.215 18 R HA 0.503 4.843 4.340 -0.000 0.000 0.337 18 R C -1.552 174.729 176.300 -0.032 0.000 1.010 18 R CA -0.188 55.898 56.100 -0.023 0.000 0.871 18 R CB 0.305 30.573 30.300 -0.053 0.000 1.134 18 R HN 0.791 nan 8.270 nan 0.000 0.477 19 C N 6.980 126.301 119.300 0.034 0.000 2.251 19 C HA 0.475 4.935 4.460 -0.000 0.000 0.323 19 C C 0.198 175.263 174.990 0.124 0.000 1.241 19 C CA -0.917 58.116 59.018 0.026 0.000 1.601 19 C CB -0.361 27.380 27.740 0.001 0.000 2.251 19 C HN 0.735 nan 8.230 nan 0.000 0.488 20 I N 4.324 124.931 120.570 0.061 0.000 2.336 20 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 20 I C 0.154 176.319 176.117 0.080 0.000 0.991 20 I CA -0.123 61.225 61.300 0.081 0.000 1.227 20 I CB 0.737 38.752 38.000 0.026 0.000 1.366 20 I HN 0.478 nan 8.210 nan 0.000 0.466 21 L N 4.849 126.150 121.223 0.129 0.000 2.469 21 L HA 0.231 4.571 4.340 -0.000 0.000 0.253 21 L C 1.595 178.501 176.870 0.060 0.000 1.143 21 L CA -0.294 54.604 54.840 0.097 0.000 0.804 21 L CB 0.536 42.685 42.059 0.150 0.000 1.214 21 L HN 0.688 nan 8.230 nan 0.000 0.476 22 Q N 0.584 120.410 119.800 0.044 0.000 2.112 22 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 22 Q C 1.023 177.041 176.000 0.030 0.000 0.987 22 Q CA 2.226 58.047 55.803 0.029 0.000 0.858 22 Q CB 0.087 28.839 28.738 0.024 0.000 0.905 22 Q HN 0.817 nan 8.270 nan 0.000 0.420 23 D N -2.233 118.191 120.400 0.040 0.000 2.340 23 D HA 0.071 4.710 4.640 -0.000 0.000 0.220 23 D C 1.033 177.352 176.300 0.032 0.000 1.039 23 D CA 0.860 54.880 54.000 0.033 0.000 0.866 23 D CB 0.180 41.001 40.800 0.036 0.000 0.913 23 D HN 0.447 nan 8.370 nan 0.000 0.523 24 G N 0.259 109.081 108.800 0.037 0.000 2.194 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 24 G C 0.301 175.219 174.900 0.029 0.000 0.987 24 G CA -0.189 44.928 45.100 0.027 0.000 0.635 24 G HN 0.444 nan 8.290 nan 0.000 0.520 25 R N -0.027 120.501 120.500 0.046 0.000 2.585 25 R HA 0.445 4.785 4.340 -0.000 0.000 0.275 25 R C 0.212 176.520 176.300 0.012 0.000 1.018 25 R CA 0.434 56.537 56.100 0.005 0.000 1.072 25 R CB 0.402 30.736 30.300 0.056 0.000 0.953 25 R HN 0.355 nan 8.270 nan 0.000 0.419 26 I N 3.477 123.989 120.570 -0.096 0.000 2.378 26 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 26 I C -0.746 175.277 176.117 -0.157 0.000 0.992 26 I CA -0.471 60.819 61.300 -0.016 0.000 1.154 26 I CB 1.111 39.127 38.000 0.026 0.000 1.315 26 I HN 0.352 nan 8.210 nan 0.000 0.448 27 F N 6.795 126.797 119.950 0.086 0.000 2.427 27 F HA 0.538 5.064 4.527 -0.000 0.000 0.348 27 F C 0.002 175.857 175.800 0.092 0.000 1.125 27 F CA -0.477 57.576 58.000 0.089 0.000 0.989 27 F CB 1.213 40.240 39.000 0.045 0.000 1.165 27 F HN 0.150 nan 8.300 nan 0.000 0.442 28 I N 3.173 123.904 120.570 0.269 0.000 2.362 28 I HA 0.741 4.911 4.170 -0.000 0.000 0.289 28 I C 0.270 176.501 176.117 0.190 0.000 0.994 28 I CA -0.309 61.111 61.300 0.200 0.000 1.158 28 I CB 1.451 39.569 38.000 0.196 0.000 1.315 28 I HN 0.723 nan 8.210 nan 0.000 0.451 29 G N 3.157 112.052 108.800 0.159 0.000 2.645 29 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 29 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 29 G C -1.255 173.742 174.900 0.162 0.000 1.415 29 G CA -0.447 44.746 45.100 0.155 0.000 0.785 29 G HN 0.313 nan 8.290 nan 0.000 0.483 30 T N 1.464 116.115 114.554 0.161 0.000 2.723 30 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 30 T C -0.494 174.360 174.700 0.258 0.000 0.925 30 T CA -0.042 62.167 62.100 0.181 0.000 1.030 30 T CB 0.486 69.428 68.868 0.123 0.000 0.905 30 T HN 0.347 nan 8.240 nan 0.000 0.502 31 F N 4.695 124.713 119.950 0.114 0.000 2.487 31 F HA 0.239 4.766 4.527 -0.000 0.000 0.364 31 F C 1.075 176.956 175.800 0.134 0.000 1.126 31 F CA -0.936 57.138 58.000 0.125 0.000 1.135 31 F CB 0.277 39.357 39.000 0.134 0.000 1.127 31 F HN 0.417 nan 8.300 nan 0.000 0.559 32 K N 4.171 124.633 120.400 0.103 0.000 2.348 32 K HA 0.446 4.766 4.320 -0.000 0.000 0.194 32 K C 0.098 176.609 176.600 -0.147 0.000 1.052 32 K CA 0.632 56.893 56.287 -0.044 0.000 1.004 32 K CB 0.478 32.998 32.500 0.033 0.000 0.873 32 K HN 0.583 nan 8.250 nan 0.000 0.523 33 A N 0.783 123.542 122.820 -0.100 0.000 2.567 33 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 33 A C -1.637 176.120 177.584 0.287 0.000 1.048 33 A CA -0.903 51.108 52.037 -0.043 0.000 0.661 33 A CB 0.659 19.641 19.000 -0.029 0.000 1.288 33 A HN 0.141 nan 8.150 nan 0.000 0.424 34 F N -0.454 119.537 119.950 0.068 0.000 2.741 34 F HA 0.844 5.371 4.527 -0.000 0.000 0.313 34 F C -1.033 174.814 175.800 0.079 0.000 1.153 34 F CA -0.604 57.502 58.000 0.176 0.000 0.931 34 F CB 1.131 40.339 39.000 0.346 0.000 1.335 34 F HN 0.739 nan 8.300 nan 0.000 0.460 35 D N -0.652 119.796 120.400 0.081 0.000 2.614 35 D HA 0.274 4.914 4.640 -0.000 0.000 0.264 35 D C 0.203 176.541 176.300 0.063 0.000 1.092 35 D CA -0.741 53.212 54.000 -0.079 0.000 1.071 35 D CB 1.314 42.102 40.800 -0.020 0.000 1.443 35 D HN 0.750 nan 8.370 nan 0.000 0.528 36 K N -1.034 119.300 120.400 -0.110 0.000 2.280 36 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 36 K C 0.821 177.332 176.600 -0.149 0.000 1.047 36 K CA 1.008 57.216 56.287 -0.131 0.000 0.942 36 K CB -0.410 31.936 32.500 -0.257 0.000 0.739 36 K HN 0.375 nan 8.250 nan 0.000 0.457 37 H N 0.432 119.555 119.070 0.087 0.000 2.539 37 H HA 0.192 4.748 4.556 -0.000 0.000 0.267 37 H C 0.391 175.769 175.328 0.083 0.000 0.982 37 H CA 0.730 56.818 56.048 0.067 0.000 1.146 37 H CB 0.377 30.165 29.762 0.044 0.000 1.382 37 H HN 0.171 nan 8.280 nan 0.000 0.577 38 M N -0.449 119.281 119.600 0.216 0.000 3.011 38 M HA -0.189 4.290 4.480 -0.000 0.000 0.216 38 M C -0.595 175.808 176.300 0.172 0.000 0.564 38 M CA 0.131 55.546 55.300 0.192 0.000 0.816 38 M CB -2.215 30.443 32.600 0.097 0.000 2.914 38 M HN 0.191 nan 8.290 nan 0.000 0.348 39 N N 1.871 120.686 118.700 0.192 0.000 2.513 39 N HA 0.570 5.310 4.740 -0.000 0.000 0.268 39 N C 0.040 175.668 175.510 0.195 0.000 1.180 39 N CA 0.246 53.380 53.050 0.140 0.000 0.948 39 N CB 0.957 39.517 38.487 0.122 0.000 1.083 39 N HN 0.458 nan 8.380 nan 0.000 0.455 40 L N 1.660 122.972 121.223 0.149 0.000 2.323 40 L HA 0.570 4.909 4.340 -0.000 0.000 0.265 40 L C -0.243 176.731 176.870 0.173 0.000 1.012 40 L CA -1.016 53.966 54.840 0.238 0.000 0.820 40 L CB 1.824 43.984 42.059 0.168 0.000 1.334 40 L HN 0.204 nan 8.230 nan 0.000 0.427 41 I N 3.413 124.126 120.570 0.240 0.000 2.355 41 I HA 0.422 4.591 4.170 -0.000 0.000 0.288 41 I C -0.452 175.792 176.117 0.212 0.000 0.999 41 I CA -0.270 61.126 61.300 0.160 0.000 1.163 41 I CB 1.546 39.611 38.000 0.108 0.000 1.316 41 I HN 0.393 nan 8.210 nan 0.000 0.454 42 L N 5.873 127.189 121.223 0.155 0.000 2.325 42 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 42 L C -0.410 176.536 176.870 0.127 0.000 1.004 42 L CA -0.461 54.479 54.840 0.168 0.000 0.823 42 L CB 2.030 44.178 42.059 0.148 0.000 1.236 42 L HN 0.519 nan 8.230 nan 0.000 0.415 43 C N 1.523 120.897 119.300 0.124 0.000 2.405 43 C HA 0.241 4.700 4.460 -0.000 0.000 0.365 43 C C 0.413 175.458 174.990 0.092 0.000 1.233 43 C CA -0.519 58.554 59.018 0.093 0.000 2.230 43 C CB 0.606 28.393 27.740 0.077 0.000 2.443 43 C HN 0.896 nan 8.230 nan 0.000 0.556 44 D N 0.541 120.985 120.400 0.074 0.000 2.697 44 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 44 D C -0.155 176.197 176.300 0.088 0.000 1.167 44 D CA 0.562 54.603 54.000 0.069 0.000 0.656 44 D CB -0.935 39.904 40.800 0.064 0.000 1.025 44 D HN 0.696 nan 8.370 nan 0.000 0.419 45 C N 1.080 120.439 119.300 0.098 0.000 2.388 45 C HA 0.354 4.814 4.460 -0.000 0.000 0.362 45 C C 0.031 175.081 174.990 0.100 0.000 1.266 45 C CA -0.457 58.640 59.018 0.131 0.000 2.028 45 C CB 0.575 28.417 27.740 0.170 0.000 2.440 45 C HN 0.214 nan 8.230 nan 0.000 0.547 46 D N 2.942 123.400 120.400 0.097 0.000 2.457 46 D HA 0.364 5.004 4.640 -0.000 0.000 0.240 46 D C -0.811 175.420 176.300 -0.115 0.000 1.041 46 D CA -0.120 53.853 54.000 -0.045 0.000 0.861 46 D CB 1.753 42.506 40.800 -0.079 0.000 1.394 46 D HN 0.747 nan 8.370 nan 0.000 0.473 47 E N 1.592 121.580 120.200 -0.353 0.000 2.171 47 E HA 0.418 4.768 4.350 -0.000 0.000 0.271 47 E C -1.368 174.884 176.600 -0.581 0.000 0.916 47 E CA -0.527 55.558 56.400 -0.526 0.000 0.774 47 E CB 0.920 30.262 29.700 -0.597 0.000 1.128 47 E HN 0.164 nan 8.360 nan 0.000 0.403 48 F N 2.623 122.394 119.950 -0.297 0.000 2.520 48 F HA 0.520 5.046 4.527 -0.001 0.000 0.322 48 F C 0.236 175.924 175.800 -0.186 0.000 1.103 48 F CA -0.786 57.105 58.000 -0.181 0.000 0.926 48 F CB 1.937 40.863 39.000 -0.123 0.000 1.154 48 F HN 0.274 nan 8.300 nan 0.000 0.453 49 R N 2.317 122.835 120.500 0.029 0.000 2.561 49 R HA 0.490 4.830 4.340 -0.000 0.000 0.297 49 R C -1.179 175.137 176.300 0.026 0.000 0.969 49 R CA -1.091 55.007 56.100 -0.004 0.000 0.879 49 R CB 2.537 32.814 30.300 -0.039 0.000 1.178 49 R HN 0.561 nan 8.270 nan 0.000 0.445 50 K N 3.910 124.320 120.400 0.017 0.000 2.339 50 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 50 K C -0.534 176.069 176.600 0.005 0.000 0.986 50 K CA -0.354 55.941 56.287 0.014 0.000 0.866 50 K CB 1.557 34.061 32.500 0.006 0.000 1.103 50 K HN 0.402 nan 8.250 nan 0.000 0.441 51 I N 2.867 123.440 120.570 0.005 0.000 2.389 51 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 51 I C -0.211 175.906 176.117 0.001 0.000 0.999 51 I CA -0.818 60.483 61.300 0.002 0.000 1.129 51 I CB 1.615 39.615 38.000 0.000 0.000 1.288 51 I HN 0.384 nan 8.210 nan 0.000 0.444 52 K N 8.363 128.764 120.400 0.001 0.000 2.266 52 K HA 0.409 4.729 4.320 -0.000 0.000 0.274 52 K C -2.419 174.182 176.600 0.000 0.000 1.090 52 K CA -1.567 54.720 56.287 0.000 0.000 0.925 52 K CB 0.770 33.270 32.500 -0.000 0.000 1.225 52 K HN 0.195 nan 8.250 nan 0.000 0.458 53 P HA -0.123 nan 4.420 nan 0.000 0.261 53 P C -0.004 177.296 177.300 -0.000 0.000 1.165 53 P CA -0.022 63.078 63.100 -0.000 0.000 0.759 53 P CB 0.557 32.257 31.700 -0.000 0.000 0.772 54 K N 1.767 122.167 120.400 0.000 0.000 2.117 54 K HA -0.189 4.131 4.320 -0.000 0.000 0.215 54 K C 0.276 176.876 176.600 0.000 0.000 1.053 54 K CA 1.875 58.162 56.287 0.000 0.000 0.935 54 K CB -0.659 31.841 32.500 0.000 0.000 0.719 54 K HN 0.533 nan 8.250 nan 0.000 0.460 55 N N -0.041 118.659 118.700 -0.000 0.000 2.503 55 N HA 0.009 4.749 4.740 -0.000 0.000 0.287 55 N C -1.385 174.125 175.510 -0.001 0.000 1.096 55 N CA -0.322 52.728 53.050 -0.000 0.000 0.936 55 N CB 1.971 40.457 38.487 -0.000 0.000 1.570 55 N HN 0.108 nan 8.380 nan 0.000 0.504 56 S N 1.339 117.038 115.700 -0.001 0.000 2.571 56 S HA 0.175 4.645 4.470 -0.000 0.000 0.297 56 S C 0.451 175.051 174.600 -0.001 0.000 1.234 56 S CA 0.357 58.557 58.200 -0.001 0.000 1.120 56 S CB 0.328 63.527 63.200 -0.001 0.000 0.923 56 S HN 0.634 nan 8.310 nan 0.000 0.504 57 K N 1.616 122.015 120.400 -0.001 0.000 2.434 57 K HA 0.027 4.347 4.320 -0.000 0.000 0.170 57 K C -0.807 175.792 176.600 -0.001 0.000 1.738 57 K CA -0.126 56.160 56.287 -0.001 0.000 1.027 57 K CB 0.276 32.775 32.500 -0.001 0.000 1.595 57 K HN 0.795 nan 8.250 nan 0.000 0.546 58 Q N 0.908 120.707 119.800 -0.001 0.000 2.340 58 Q HA 0.729 5.068 4.340 -0.000 0.000 0.268 58 Q C -0.599 175.400 176.000 -0.001 0.000 1.031 58 Q CA -0.745 55.058 55.803 -0.001 0.000 0.804 58 Q CB 2.403 31.141 28.738 -0.000 0.000 1.286 58 Q HN 0.124 nan 8.270 nan 0.000 0.448 59 A N 2.003 124.823 122.820 -0.001 0.000 2.250 59 A HA 0.253 4.572 4.320 -0.000 0.000 0.283 59 A C 0.133 177.717 177.584 -0.000 0.000 1.206 59 A CA -0.414 51.622 52.037 -0.001 0.000 0.840 59 A CB 0.229 19.228 19.000 -0.001 0.000 1.220 59 A HN 0.867 nan 8.150 nan 0.000 0.505 60 E N -0.711 119.488 120.200 -0.000 0.000 2.468 60 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 60 E C 0.201 176.803 176.600 0.003 0.000 1.192 60 E CA 0.228 56.628 56.400 0.001 0.000 1.016 60 E CB 0.319 30.019 29.700 0.000 0.000 0.980 60 E HN 0.506 nan 8.360 nan 0.000 0.467 61 R N 1.603 122.106 120.500 0.005 0.000 2.621 61 R HA 0.264 4.604 4.340 -0.000 0.000 0.292 61 R C -1.347 174.962 176.300 0.014 0.000 0.969 61 R CA -0.585 55.519 56.100 0.007 0.000 0.887 61 R CB 1.453 31.755 30.300 0.003 0.000 1.180 61 R HN 0.579 nan 8.270 nan 0.000 0.450 62 E N 3.273 123.488 120.200 0.023 0.000 2.185 62 E HA 0.192 4.541 4.350 -0.000 0.000 0.261 62 E C -1.262 175.364 176.600 0.043 0.000 0.879 62 E CA -0.492 55.937 56.400 0.047 0.000 0.756 62 E CB 1.487 31.228 29.700 0.069 0.000 1.152 62 E HN 0.583 nan 8.360 nan 0.000 0.416 63 E N 3.497 123.711 120.200 0.022 0.000 2.191 63 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 63 E C -0.695 175.844 176.600 -0.101 0.000 0.948 63 E CA -0.728 55.654 56.400 -0.030 0.000 0.802 63 E CB 2.315 31.987 29.700 -0.047 0.000 1.137 63 E HN 0.203 nan 8.360 nan 0.000 0.397 64 K N 2.877 123.169 120.400 -0.180 0.000 2.397 64 K HA 0.419 4.739 4.320 -0.000 0.000 0.253 64 K C -1.000 175.405 176.600 -0.325 0.000 0.932 64 K CA -0.633 55.397 56.287 -0.428 0.000 0.795 64 K CB 1.316 33.537 32.500 -0.465 0.000 1.159 64 K HN 0.426 nan 8.250 nan 0.000 0.424 65 R N 2.365 122.635 120.500 -0.382 0.000 2.628 65 R HA 0.384 4.724 4.340 -0.000 0.000 0.288 65 R C -1.101 175.066 176.300 -0.223 0.000 0.980 65 R CA -0.960 55.002 56.100 -0.231 0.000 0.891 65 R CB 2.317 32.519 30.300 -0.164 0.000 1.188 65 R HN 0.284 nan 8.270 nan 0.000 0.450 66 V N 5.245 125.079 119.914 -0.134 0.000 2.406 66 V HA 0.178 4.298 4.120 -0.000 0.000 0.272 66 V C 1.016 177.088 176.094 -0.037 0.000 1.043 66 V CA -0.018 62.231 62.300 -0.084 0.000 0.915 66 V CB 1.270 33.060 31.823 -0.054 0.000 0.988 66 V HN 0.738 nan 8.190 nan 0.000 0.466 67 L N 3.694 124.914 121.223 -0.004 0.000 2.347 67 L HA 0.535 4.874 4.340 -0.000 0.000 0.196 67 L C 1.394 178.287 176.870 0.040 0.000 1.072 67 L CA 1.004 55.864 54.840 0.034 0.000 0.817 67 L CB -0.172 41.941 42.059 0.091 0.000 1.029 67 L HN 0.905 nan 8.230 nan 0.000 0.478 68 G N 0.455 109.285 108.800 0.049 0.000 2.456 68 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.204 68 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.204 68 G C -1.325 173.610 174.900 0.059 0.000 1.193 68 G CA -0.288 44.839 45.100 0.046 0.000 1.220 68 G HN 0.008 nan 8.290 nan 0.000 0.565 69 L N 1.486 122.739 121.223 0.050 0.000 2.283 69 L HA 0.706 5.045 4.340 -0.000 0.000 0.287 69 L C 0.082 176.983 176.870 0.051 0.000 1.073 69 L CA -0.411 54.461 54.840 0.053 0.000 0.822 69 L CB 0.975 43.059 42.059 0.042 0.000 1.186 69 L HN 0.599 nan 8.230 nan 0.000 0.436 70 V N 6.427 126.377 119.914 0.060 0.000 2.513 70 V HA 0.378 4.497 4.120 -0.000 0.000 0.299 70 V C -0.172 175.935 176.094 0.022 0.000 1.035 70 V CA -0.695 61.629 62.300 0.039 0.000 0.889 70 V CB 1.887 33.741 31.823 0.052 0.000 0.988 70 V HN 0.651 nan 8.190 nan 0.000 0.440 71 L N 5.598 126.820 121.223 -0.001 0.000 2.283 71 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 71 L C -0.905 175.929 176.870 -0.059 0.000 1.033 71 L CA -0.599 54.239 54.840 -0.002 0.000 0.848 71 L CB 0.997 43.060 42.059 0.007 0.000 1.226 71 L HN 0.572 nan 8.230 nan 0.000 0.429 72 L N 5.565 126.735 121.223 -0.088 0.000 2.265 72 L HA 0.419 4.758 4.340 -0.000 0.000 0.288 72 L C 0.017 176.821 176.870 -0.110 0.000 1.058 72 L CA -0.150 54.571 54.840 -0.198 0.000 0.809 72 L CB 0.684 42.553 42.059 -0.316 0.000 1.179 72 L HN 0.499 nan 8.230 nan 0.000 0.429 73 R N 3.644 124.080 120.500 -0.107 0.000 2.489 73 R HA 0.144 4.484 4.340 -0.000 0.000 0.287 73 R C 1.169 177.447 176.300 -0.038 0.000 1.053 73 R CA 0.612 56.682 56.100 -0.049 0.000 1.036 73 R CB 0.576 30.849 30.300 -0.045 0.000 0.966 73 R HN 0.955 nan 8.270 nan 0.000 0.432 74 G N 2.570 111.377 108.800 0.012 0.000 2.422 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 74 G C 1.136 176.050 174.900 0.022 0.000 1.140 74 G CA 0.727 45.846 45.100 0.032 0.000 0.775 74 G HN 0.792 nan 8.290 nan 0.000 0.545 75 E N 0.615 120.824 120.200 0.015 0.000 2.265 75 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 75 E C 1.486 178.090 176.600 0.006 0.000 0.996 75 E CA 1.125 57.533 56.400 0.012 0.000 0.832 75 E CB -0.191 29.510 29.700 0.002 0.000 0.756 75 E HN 0.368 nan 8.360 nan 0.000 0.491 76 N N 0.483 119.182 118.700 -0.001 0.000 2.236 76 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 76 N C -0.152 175.363 175.510 0.008 0.000 1.114 76 N CA -0.100 52.954 53.050 0.007 0.000 0.859 76 N CB 0.464 38.957 38.487 0.010 0.000 0.982 76 N HN 0.189 nan 8.380 nan 0.000 0.493 77 L N 2.237 123.457 121.223 -0.005 0.000 2.361 77 L HA 0.079 4.418 4.340 -0.000 0.000 0.278 77 L C 1.076 177.942 176.870 -0.007 0.000 1.113 77 L CA 0.083 54.917 54.840 -0.011 0.000 0.849 77 L CB 1.012 43.051 42.059 -0.032 0.000 1.155 77 L HN -0.063 nan 8.230 nan 0.000 0.452 78 V N 0.976 120.888 119.914 -0.003 0.000 3.572 78 V HA 0.473 4.593 4.120 -0.000 0.000 0.260 78 V C 0.561 176.642 176.094 -0.021 0.000 1.324 78 V CA 0.606 62.901 62.300 -0.008 0.000 1.068 78 V CB 0.228 32.052 31.823 0.001 0.000 0.837 78 V HN 0.722 nan 8.190 nan 0.000 0.450 79 S N -0.142 115.542 115.700 -0.027 0.000 2.550 79 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 79 S C -1.227 173.332 174.600 -0.067 0.000 1.145 79 S CA -0.629 57.545 58.200 -0.043 0.000 0.852 79 S CB 1.929 65.111 63.200 -0.030 0.000 1.119 79 S HN 0.364 nan 8.310 nan 0.000 0.465 80 M N 3.031 122.576 119.600 -0.093 0.000 2.267 80 M HA 0.423 4.903 4.480 -0.000 0.000 0.289 80 M C -1.167 175.045 176.300 -0.146 0.000 1.043 80 M CA -0.448 54.767 55.300 -0.141 0.000 0.928 80 M CB 2.409 34.884 32.600 -0.209 0.000 1.613 80 M HN 0.821 nan 8.290 nan 0.000 0.450 81 T N -0.138 114.320 114.554 -0.161 0.000 2.900 81 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 81 T C -0.437 174.133 174.700 -0.218 0.000 1.044 81 T CA -0.879 61.118 62.100 -0.173 0.000 0.995 81 T CB 1.569 70.371 68.868 -0.110 0.000 1.072 81 T HN 0.320 nan 8.240 nan 0.000 0.473 82 V N 2.674 122.423 119.914 -0.275 0.000 2.529 82 V HA 0.164 4.283 4.120 -0.000 0.000 0.292 82 V C 1.389 177.433 176.094 -0.082 0.000 1.028 82 V CA 0.244 62.408 62.300 -0.226 0.000 1.074 82 V CB 0.649 32.323 31.823 -0.249 0.000 0.958 82 V HN 1.107 nan 8.190 nan 0.000 0.481 83 E N 3.093 123.277 120.200 -0.026 0.000 2.307 83 E HA 0.311 4.660 4.350 -0.000 0.000 0.195 83 E C 0.621 177.237 176.600 0.028 0.000 0.975 83 E CA 0.884 57.278 56.400 -0.009 0.000 0.878 83 E CB 0.685 30.384 29.700 -0.003 0.000 0.845 83 E HN 0.889 nan 8.360 nan 0.000 0.488 84 G N 0.275 109.123 108.800 0.081 0.000 2.519 84 G HA2 0.313 4.273 3.960 -0.000 0.000 0.292 84 G HA3 0.313 4.273 3.960 -0.000 0.000 0.292 84 G C -3.032 171.947 174.900 0.133 0.000 1.507 84 G CA -1.010 44.141 45.100 0.085 0.000 0.806 84 G HN -0.127 nan 8.290 nan 0.000 0.523 85 P HA 0.318 nan 4.420 nan 0.000 0.273 85 P C -2.721 174.440 177.300 -0.232 0.000 1.250 85 P CA -1.258 61.731 63.100 -0.185 0.000 0.793 85 P CB -0.097 31.520 31.700 -0.139 0.000 1.011 86 P HA 0.134 nan 4.420 nan 0.000 0.262 86 P C -2.124 175.105 177.300 -0.119 0.000 1.199 86 P CA -0.447 62.514 63.100 -0.232 0.000 0.763 86 P CB -1.205 30.333 31.700 -0.271 0.000 0.790 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 87 P CB 0.000 31.699 31.700 -0.002 0.000 0.726