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 2gpi_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNQSIIFTE QLTWDVQLSA IHFTAQQQGX VIDCYIGQKV LEHLAAEKIN DATA SEQUENCE NSEQALSLFE QFRFDIEEQA EKLIEQEAFD VQGHIQVERV D 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.916 174.900 0.026 0.000 0.946 0 G CA 0.000 45.115 45.100 0.024 0.000 0.502 3 Q N 0.998 120.822 119.800 0.041 0.000 2.444 3 Q HA 0.154 4.496 4.340 0.003 0.000 0.206 3 Q C -0.196 175.822 176.000 0.030 0.000 0.948 3 Q CA 0.443 56.268 55.803 0.038 0.000 0.946 3 Q CB 0.036 28.802 28.738 0.047 0.000 1.027 3 Q HN 0.682 nan 8.270 nan 0.000 0.513 4 S N 0.272 115.992 115.700 0.033 0.000 3.635 4 S HA -0.174 4.298 4.470 0.003 0.000 0.328 4 S C 0.205 174.805 174.600 0.001 0.000 1.135 4 S CA 0.203 58.416 58.200 0.022 0.000 0.942 4 S CB -1.843 61.365 63.200 0.014 0.000 0.930 4 S HN 0.390 nan 8.310 nan 0.000 0.512 5 I N 1.791 122.361 120.570 0.000 0.000 2.363 5 I HA 0.282 4.453 4.170 0.003 0.000 0.292 5 I C 0.485 176.530 176.117 -0.121 0.000 1.075 5 I CA 0.255 61.507 61.300 -0.080 0.000 1.333 5 I CB 0.386 38.348 38.000 -0.063 0.000 1.415 5 I HN 0.240 nan 8.210 nan 0.000 0.502 6 I N 6.405 126.857 120.570 -0.196 0.000 2.377 6 I HA 0.308 4.480 4.170 0.003 0.000 0.293 6 I C -0.585 175.334 176.117 -0.330 0.000 0.987 6 I CA -0.534 60.691 61.300 -0.124 0.000 1.185 6 I CB 1.280 39.254 38.000 -0.043 0.000 1.341 6 I HN 0.305 nan 8.210 nan 0.000 0.455 7 F N 3.317 123.305 119.950 0.064 0.000 2.371 7 F HA 0.179 4.708 4.527 0.003 0.000 0.363 7 F C 1.519 177.350 175.800 0.051 0.000 1.122 7 F CA -0.502 57.543 58.000 0.075 0.000 1.129 7 F CB 1.188 40.244 39.000 0.092 0.000 1.173 7 F HN 0.484 nan 8.300 nan 0.000 0.489 8 T N -1.865 112.757 114.554 0.112 0.000 3.107 8 T HA 0.064 4.416 4.350 0.003 0.000 0.249 8 T C 0.410 175.144 174.700 0.058 0.000 1.096 8 T CA -0.046 62.090 62.100 0.060 0.000 1.012 8 T CB -0.221 68.647 68.868 0.000 0.000 0.977 8 T HN 0.523 nan 8.240 nan 0.000 0.527 9 E N 0.640 120.898 120.200 0.097 0.000 2.637 9 E HA -0.136 4.216 4.350 0.003 0.000 0.265 9 E C -0.666 175.922 176.600 -0.020 0.000 1.073 9 E CA 0.507 56.939 56.400 0.053 0.000 0.778 9 E CB -1.889 27.847 29.700 0.060 0.000 1.362 9 E HN 0.638 nan 8.360 nan 0.000 0.413 10 Q N 0.269 120.032 119.800 -0.061 0.000 2.361 10 Q HA 0.345 4.687 4.340 0.003 0.000 0.250 10 Q C -0.092 175.782 176.000 -0.210 0.000 1.023 10 Q CA -0.350 55.375 55.803 -0.129 0.000 0.915 10 Q CB 0.826 29.471 28.738 -0.154 0.000 1.238 10 Q HN 0.084 nan 8.270 nan 0.000 0.451 11 L N 3.854 124.966 121.223 -0.184 0.000 2.353 11 L HA 0.412 4.754 4.340 0.003 0.000 0.270 11 L C -0.440 176.340 176.870 -0.150 0.000 1.003 11 L CA -0.069 54.625 54.840 -0.242 0.000 0.862 11 L CB 1.383 43.286 42.059 -0.260 0.000 1.221 11 L HN 0.555 nan 8.230 nan 0.000 0.430 12 T N 0.328 114.806 114.554 -0.128 0.000 2.901 12 T HA 0.424 4.776 4.350 0.003 0.000 0.293 12 T C -0.878 173.909 174.700 0.143 0.000 1.084 12 T CA -0.784 61.325 62.100 0.014 0.000 1.008 12 T CB 1.645 70.509 68.868 -0.006 0.000 1.170 12 T HN 0.486 nan 8.240 nan 0.000 0.509 13 W N 2.347 123.660 121.300 0.023 0.000 2.351 13 W HA 0.379 5.041 4.660 0.003 0.000 0.311 13 W C -1.049 175.525 176.519 0.092 0.000 1.168 13 W CA -0.085 57.296 57.345 0.060 0.000 1.200 13 W CB 1.283 30.767 29.460 0.040 0.000 1.221 13 W HN 0.756 nan 8.180 nan 0.000 0.519 14 D N 4.999 125.157 120.400 -0.403 0.000 2.454 14 D HA 0.099 4.741 4.640 0.003 0.000 0.225 14 D C 1.126 177.200 176.300 -0.376 0.000 1.081 14 D CA -0.274 53.579 54.000 -0.245 0.000 0.864 14 D CB 1.326 42.043 40.800 -0.139 0.000 1.040 14 D HN 0.269 nan 8.370 nan 0.000 0.517 15 V N 2.487 122.384 119.914 -0.029 0.000 2.759 15 V HA -0.198 3.924 4.120 0.003 0.000 0.256 15 V C 2.061 178.164 176.094 0.014 0.000 1.080 15 V CA 1.732 64.100 62.300 0.113 0.000 1.101 15 V CB -0.749 31.201 31.823 0.212 0.000 0.698 15 V HN 0.488 nan 8.190 nan 0.000 0.477 16 Q N 0.750 120.522 119.800 -0.046 0.000 2.119 16 Q HA -0.005 4.337 4.340 0.003 0.000 0.201 16 Q C 1.892 177.833 176.000 -0.099 0.000 0.972 16 Q CA 2.094 57.862 55.803 -0.058 0.000 0.847 16 Q CB -0.258 28.439 28.738 -0.069 0.000 0.903 16 Q HN 0.718 nan 8.270 nan 0.000 0.433 17 L N -0.771 120.346 121.223 -0.177 0.000 2.616 17 L HA 0.282 4.624 4.340 0.003 0.000 0.229 17 L C 0.104 176.852 176.870 -0.203 0.000 1.110 17 L CA -0.023 54.691 54.840 -0.210 0.000 0.884 17 L CB 0.297 42.160 42.059 -0.325 0.000 1.115 17 L HN -0.025 nan 8.230 nan 0.000 0.481 18 S N 0.940 116.499 115.700 -0.234 0.000 3.572 18 S HA -0.101 4.371 4.470 0.003 0.000 0.394 18 S C 0.057 174.317 174.600 -0.567 0.000 0.923 18 S CA 0.481 58.554 58.200 -0.212 0.000 1.291 18 S CB -1.071 62.201 63.200 0.121 0.000 0.914 18 S HN 0.584 nan 8.310 nan 0.000 0.545 19 A N 1.570 123.710 122.820 -1.134 0.000 2.572 19 A HA 0.775 5.097 4.320 0.003 0.000 0.295 19 A C -0.295 176.782 177.584 -0.846 0.000 1.072 19 A CA -0.750 50.848 52.037 -0.731 0.000 0.691 19 A CB 1.003 19.868 19.000 -0.224 0.000 1.291 19 A HN 0.357 nan 8.150 nan 0.000 0.404 20 I N 2.473 122.893 120.570 -0.251 0.000 2.471 20 I HA 0.091 4.263 4.170 0.003 0.000 0.286 20 I C 0.536 176.713 176.117 0.100 0.000 1.079 20 I CA 0.486 61.798 61.300 0.021 0.000 1.398 20 I CB 0.321 38.404 38.000 0.138 0.000 1.403 20 I HN 0.803 nan 8.210 nan 0.000 0.530 21 H N 7.988 126.995 119.070 -0.105 0.000 2.519 21 H HA 0.461 5.019 4.556 0.004 0.000 0.316 21 H C -1.259 173.936 175.328 -0.222 0.000 1.065 21 H CA -0.642 55.213 56.048 -0.322 0.000 1.264 21 H CB 0.922 30.530 29.762 -0.257 0.000 1.413 21 H HN 0.428 nan 8.280 nan 0.000 0.465 22 F N 1.616 121.367 119.950 -0.332 0.000 2.603 22 F HA 0.517 5.045 4.527 0.002 0.000 0.317 22 F C -1.107 174.574 175.800 -0.198 0.000 1.066 22 F CA -1.193 56.602 58.000 -0.340 0.000 0.941 22 F CB 1.384 40.198 39.000 -0.310 0.000 1.291 22 F HN 0.350 nan 8.300 nan 0.000 0.472 23 T N -0.101 114.420 114.554 -0.055 0.000 2.829 23 T HA 0.902 5.254 4.350 0.003 0.000 0.280 23 T C -0.639 174.040 174.700 -0.034 0.000 0.999 23 T CA -0.451 61.580 62.100 -0.115 0.000 0.983 23 T CB 1.385 70.175 68.868 -0.130 0.000 0.968 23 T HN 1.217 nan 8.240 nan 0.000 0.446 24 A N 2.064 124.776 122.820 -0.181 0.000 2.386 24 A HA 0.876 5.197 4.320 0.003 0.000 0.308 24 A C -0.629 176.815 177.584 -0.233 0.000 1.128 24 A CA -0.950 50.848 52.037 -0.399 0.000 0.789 24 A CB 1.934 20.556 19.000 -0.629 0.000 1.325 24 A HN 0.933 nan 8.150 nan 0.000 0.437 25 Q N 0.113 119.770 119.800 -0.238 0.000 2.340 25 Q HA 0.467 4.809 4.340 0.003 0.000 0.276 25 Q C -1.924 174.012 176.000 -0.108 0.000 1.048 25 Q CA -0.568 55.161 55.803 -0.123 0.000 0.832 25 Q CB 1.970 30.657 28.738 -0.085 0.000 1.373 25 Q HN 0.700 nan 8.270 nan 0.000 0.409 26 Q N 2.743 122.509 119.800 -0.057 0.000 2.274 26 Q HA 0.187 4.529 4.340 0.003 0.000 0.268 26 Q C -1.279 174.709 176.000 -0.020 0.000 1.015 26 Q CA -0.046 55.735 55.803 -0.036 0.000 0.775 26 Q CB 1.731 30.458 28.738 -0.018 0.000 1.256 26 Q HN 0.892 nan 8.270 nan 0.000 0.442 27 Q N 1.548 121.339 119.800 -0.015 0.000 2.435 27 Q HA -0.263 4.079 4.340 0.003 0.000 0.312 27 Q C 0.375 176.368 176.000 -0.012 0.000 1.333 27 Q CA 1.033 56.831 55.803 -0.010 0.000 0.883 27 Q CB -1.657 27.078 28.738 -0.006 0.000 1.170 27 Q HN 1.080 nan 8.270 nan 0.000 0.443 31 I N 3.413 123.986 120.570 0.007 0.000 2.382 31 I HA 0.395 4.567 4.170 0.003 0.000 0.285 31 I C -0.547 175.554 176.117 -0.028 0.000 1.007 31 I CA -0.417 60.918 61.300 0.058 0.000 1.142 31 I CB 1.553 39.605 38.000 0.087 0.000 1.289 31 I HN 0.547 nan 8.210 nan 0.000 0.453 32 D N 6.139 126.548 120.400 0.014 0.000 2.348 32 D HA 0.201 4.843 4.640 0.003 0.000 0.253 32 D C -0.585 175.492 176.300 -0.372 0.000 1.161 32 D CA 0.124 54.017 54.000 -0.178 0.000 0.876 32 D CB 1.400 42.056 40.800 -0.239 0.000 1.160 32 D HN 0.381 nan 8.370 nan 0.000 0.459 33 C N 2.733 121.592 119.300 -0.735 0.000 2.529 33 C HA 0.593 5.055 4.460 0.003 0.000 0.329 33 C C -0.612 173.682 174.990 -1.161 0.000 1.194 33 C CA -0.779 57.698 59.018 -0.900 0.000 1.779 33 C CB 0.373 27.251 27.740 -1.437 0.000 2.322 33 C HN 0.535 nan 8.230 nan 0.000 0.500 34 Y N 1.052 121.176 120.300 -0.293 0.000 2.504 34 Y HA 0.676 5.229 4.550 0.004 0.000 0.344 34 Y C -0.281 175.728 175.900 0.181 0.000 1.023 34 Y CA -0.730 57.350 58.100 -0.033 0.000 1.020 34 Y CB 1.412 39.792 38.460 -0.132 0.000 1.282 34 Y HN 0.618 nan 8.280 nan 0.000 0.454 35 I N 2.408 123.216 120.570 0.395 0.000 2.439 35 I HA 0.686 4.858 4.170 0.003 0.000 0.285 35 I C 0.169 176.383 176.117 0.162 0.000 1.021 35 I CA -0.360 61.113 61.300 0.288 0.000 1.091 35 I CB 0.856 39.047 38.000 0.318 0.000 1.242 35 I HN 0.794 nan 8.210 nan 0.000 0.439 36 G N 4.529 113.393 108.800 0.107 0.000 2.594 36 G HA2 0.046 4.008 3.960 0.003 0.000 0.243 36 G HA3 0.046 4.008 3.960 0.003 0.000 0.243 36 G C 0.373 175.333 174.900 0.100 0.000 1.229 36 G CA -0.151 44.977 45.100 0.048 0.000 0.843 36 G HN 0.845 nan 8.290 nan 0.000 0.578 37 Q N 0.553 120.431 119.800 0.130 0.000 2.062 37 Q HA -0.203 4.139 4.340 0.003 0.000 0.209 37 Q C 2.291 178.371 176.000 0.133 0.000 0.996 37 Q CA 2.071 58.033 55.803 0.265 0.000 0.859 37 Q CB -0.133 28.827 28.738 0.370 0.000 0.920 37 Q HN 0.675 nan 8.270 nan 0.000 0.415 38 K N -0.561 119.888 120.400 0.082 0.000 2.097 38 K HA -0.112 4.210 4.320 0.003 0.000 0.206 38 K C 2.081 178.715 176.600 0.057 0.000 1.049 38 K CA 1.382 57.674 56.287 0.008 0.000 0.933 38 K CB -0.003 32.523 32.500 0.044 0.000 0.717 38 K HN 0.105 nan 8.250 nan 0.000 0.442 39 V N 1.571 121.557 119.914 0.121 0.000 2.295 39 V HA -0.238 3.884 4.120 0.003 0.000 0.246 39 V C 2.168 178.303 176.094 0.067 0.000 1.049 39 V CA 1.428 63.806 62.300 0.130 0.000 1.024 39 V CB -0.388 31.494 31.823 0.098 0.000 0.648 39 V HN 0.238 nan 8.190 nan 0.000 0.447 40 L N 0.148 121.407 121.223 0.060 0.000 2.093 40 L HA -0.128 4.214 4.340 0.003 0.000 0.208 40 L C 2.387 179.243 176.870 -0.024 0.000 1.085 40 L CA 1.819 56.672 54.840 0.023 0.000 0.755 40 L CB -0.745 41.389 42.059 0.125 0.000 0.904 40 L HN 0.385 nan 8.230 nan 0.000 0.435 41 E N -1.480 118.705 120.200 -0.025 0.000 2.051 41 E HA -0.236 4.116 4.350 0.003 0.000 0.192 41 E C 2.102 178.636 176.600 -0.109 0.000 0.991 41 E CA 1.323 57.671 56.400 -0.086 0.000 0.799 41 E CB -0.237 29.374 29.700 -0.149 0.000 0.748 41 E HN 0.595 nan 8.360 nan 0.000 0.449 42 H N 0.284 119.331 119.070 -0.038 0.000 2.321 42 H HA -0.125 4.433 4.556 0.003 0.000 0.300 42 H C 2.339 177.597 175.328 -0.116 0.000 1.087 42 H CA 1.152 57.166 56.048 -0.056 0.000 1.319 42 H CB -0.370 29.366 29.762 -0.043 0.000 1.379 42 H HN 0.117 nan 8.280 nan 0.000 0.501 43 L N 0.972 122.157 121.223 -0.064 0.000 2.012 43 L HA -0.082 4.259 4.340 0.003 0.000 0.210 43 L C 2.393 178.984 176.870 -0.465 0.000 1.073 43 L CA 2.019 56.671 54.840 -0.312 0.000 0.748 43 L CB -0.743 41.035 42.059 -0.468 0.000 0.891 43 L HN 0.170 nan 8.230 nan 0.000 0.431 44 A N -0.911 121.700 122.820 -0.347 0.000 2.169 44 A HA 0.424 4.745 4.320 0.003 0.000 0.212 44 A C 1.474 179.072 177.584 0.023 0.000 1.153 44 A CA 0.728 52.697 52.037 -0.112 0.000 0.756 44 A CB -0.804 18.227 19.000 0.052 0.000 0.813 44 A HN 1.137 nan 8.150 nan 0.000 0.471 45 A N -0.839 121.976 122.820 -0.008 0.000 2.739 45 A HA -0.174 4.148 4.320 0.003 0.000 0.296 45 A C 0.086 177.682 177.584 0.019 0.000 1.488 45 A CA 1.467 53.516 52.037 0.020 0.000 0.746 45 A CB -2.075 16.948 19.000 0.038 0.000 1.047 45 A HN 0.866 nan 8.150 nan 0.000 0.477 46 E N -0.677 119.525 120.200 0.002 0.000 2.335 46 E HA 0.469 4.821 4.350 0.003 0.000 0.280 46 E C -0.546 176.043 176.600 -0.017 0.000 0.918 46 E CA -0.855 55.548 56.400 0.005 0.000 0.765 46 E CB 1.008 30.728 29.700 0.033 0.000 1.218 46 E HN 0.425 nan 8.360 nan 0.000 0.425 47 K N 3.352 123.738 120.400 -0.022 0.000 2.218 47 K HA 0.377 4.699 4.320 0.003 0.000 0.276 47 K C -0.209 176.376 176.600 -0.025 0.000 1.022 47 K CA -0.318 55.950 56.287 -0.031 0.000 0.946 47 K CB 0.959 33.439 32.500 -0.032 0.000 1.000 47 K HN 0.430 nan 8.250 nan 0.000 0.468 48 I N 3.293 123.846 120.570 -0.029 0.000 2.331 48 I HA 0.021 4.193 4.170 0.003 0.000 0.292 48 I C 0.482 176.550 176.117 -0.082 0.000 0.998 48 I CA -0.205 61.064 61.300 -0.052 0.000 1.267 48 I CB 0.825 38.795 38.000 -0.051 0.000 1.386 48 I HN 0.732 nan 8.210 nan 0.000 0.476 49 N N 3.605 122.247 118.700 -0.096 0.000 2.143 49 N HA 0.132 4.874 4.740 0.003 0.000 0.229 49 N C -0.406 175.025 175.510 -0.132 0.000 1.294 49 N CA -0.432 52.557 53.050 -0.100 0.000 0.883 49 N CB 0.404 38.853 38.487 -0.063 0.000 1.148 49 N HN 0.416 nan 8.380 nan 0.000 0.511 50 N N 0.023 118.622 118.700 -0.168 0.000 2.371 50 N HA 0.068 4.810 4.740 0.003 0.000 0.280 50 N C 0.118 175.480 175.510 -0.246 0.000 1.084 50 N CA 0.058 53.002 53.050 -0.177 0.000 0.892 50 N CB 2.093 40.516 38.487 -0.106 0.000 1.653 50 N HN 0.054 nan 8.380 nan 0.000 0.480 51 S N 1.662 117.183 115.700 -0.299 0.000 2.419 51 S HA -0.165 4.306 4.470 0.003 0.000 0.233 51 S C 1.346 175.861 174.600 -0.141 0.000 1.016 51 S CA 1.329 59.332 58.200 -0.329 0.000 0.974 51 S CB -0.088 62.929 63.200 -0.305 0.000 0.786 51 S HN 0.757 nan 8.310 nan 0.000 0.492 52 E N 1.221 121.364 120.200 -0.094 0.000 2.072 52 E HA -0.236 4.116 4.350 0.003 0.000 0.191 52 E C 2.378 178.964 176.600 -0.022 0.000 0.985 52 E CA 1.139 57.515 56.400 -0.040 0.000 0.801 52 E CB -0.317 29.363 29.700 -0.032 0.000 0.750 52 E HN 0.758 nan 8.360 nan 0.000 0.452 53 Q N 0.123 119.898 119.800 -0.041 0.000 2.084 53 Q HA -0.216 4.126 4.340 0.003 0.000 0.202 53 Q C 2.097 178.104 176.000 0.011 0.000 0.978 53 Q CA 1.547 57.340 55.803 -0.018 0.000 0.844 53 Q CB -0.222 28.493 28.738 -0.038 0.000 0.898 53 Q HN 0.350 nan 8.270 nan 0.000 0.426 54 A N 1.060 123.863 122.820 -0.029 0.000 1.892 54 A HA -0.220 4.102 4.320 0.003 0.000 0.218 54 A C 2.014 179.693 177.584 0.159 0.000 1.188 54 A CA 1.637 53.706 52.037 0.053 0.000 0.631 54 A CB -0.886 18.075 19.000 -0.064 0.000 0.822 54 A HN 0.505 nan 8.150 nan 0.000 0.447 55 L N -0.341 120.952 121.223 0.116 0.000 2.093 55 L HA -0.059 4.283 4.340 0.003 0.000 0.208 55 L C 2.534 179.501 176.870 0.162 0.000 1.085 55 L CA 2.582 57.507 54.840 0.141 0.000 0.755 55 L CB -0.763 41.341 42.059 0.076 0.000 0.904 55 L HN 0.340 nan 8.230 nan 0.000 0.435 56 S N -0.917 114.845 115.700 0.105 0.000 2.382 56 S HA -0.150 4.322 4.470 0.003 0.000 0.228 56 S C 2.011 176.677 174.600 0.111 0.000 1.027 56 S CA 1.564 59.816 58.200 0.086 0.000 0.991 56 S CB -0.383 62.846 63.200 0.047 0.000 0.823 56 S HN 0.519 nan 8.310 nan 0.000 0.469 57 L N -0.146 121.167 121.223 0.150 0.000 2.056 57 L HA -0.010 4.332 4.340 0.003 0.000 0.207 57 L C 2.278 179.301 176.870 0.255 0.000 1.078 57 L CA 1.535 56.503 54.840 0.215 0.000 0.749 57 L CB -0.670 41.511 42.059 0.204 0.000 0.901 57 L HN 0.368 nan 8.230 nan 0.000 0.433 58 F N 1.287 121.297 119.950 0.100 0.000 2.065 58 F HA -0.275 4.253 4.527 0.003 0.000 0.298 58 F C 2.618 178.408 175.800 -0.017 0.000 1.112 58 F CA 1.775 59.790 58.000 0.024 0.000 1.212 58 F CB -0.117 38.865 39.000 -0.030 0.000 0.975 58 F HN 0.038 nan 8.300 nan 0.000 0.476 59 E N 0.177 120.468 120.200 0.152 0.000 2.077 59 E HA -0.304 4.048 4.350 0.003 0.000 0.193 59 E C 2.183 178.714 176.600 -0.114 0.000 0.989 59 E CA 1.449 57.860 56.400 0.019 0.000 0.800 59 E CB -0.702 29.052 29.700 0.091 0.000 0.746 59 E HN 0.652 nan 8.360 nan 0.000 0.452 60 Q N -0.613 119.118 119.800 -0.114 0.000 2.135 60 Q HA -0.141 4.200 4.340 0.003 0.000 0.204 60 Q C 0.785 176.456 176.000 -0.548 0.000 0.981 60 Q CA 1.262 56.874 55.803 -0.317 0.000 0.856 60 Q CB 0.013 28.539 28.738 -0.354 0.000 0.902 60 Q HN 0.190 nan 8.270 nan 0.000 0.425 61 F N -0.810 119.012 119.950 -0.213 0.000 2.708 61 F HA 0.314 4.843 4.527 0.003 0.000 0.300 61 F C 1.584 177.103 175.800 -0.468 0.000 1.118 61 F CA -0.478 57.371 58.000 -0.253 0.000 1.307 61 F CB 0.221 39.091 39.000 -0.216 0.000 0.986 61 F HN 0.002 nan 8.300 nan 0.000 0.522 62 R N 0.411 120.613 120.500 -0.497 0.000 2.094 62 R HA -0.215 4.127 4.340 0.003 0.000 0.239 62 R C 1.507 177.349 176.300 -0.763 0.000 1.137 62 R CA 2.248 57.791 56.100 -0.928 0.000 0.943 62 R CB -0.494 29.342 30.300 -0.774 0.000 0.850 62 R HN 0.261 nan 8.270 nan 0.000 0.433 63 F N 1.115 120.885 119.950 -0.301 0.000 2.259 63 F HA -0.089 4.439 4.527 0.002 0.000 0.298 63 F C 2.140 177.822 175.800 -0.197 0.000 1.088 63 F CA 1.081 58.944 58.000 -0.228 0.000 1.358 63 F CB -0.170 38.741 39.000 -0.148 0.000 1.040 63 F HN 0.097 nan 8.300 nan 0.000 0.505 64 D N 0.452 120.838 120.400 -0.024 0.000 2.117 64 D HA -0.130 4.512 4.640 0.003 0.000 0.198 64 D C 2.412 178.641 176.300 -0.118 0.000 0.982 64 D CA 1.263 55.247 54.000 -0.027 0.000 0.828 64 D CB -0.377 40.456 40.800 0.056 0.000 0.967 64 D HN 0.234 nan 8.370 nan 0.000 0.464 65 I N 1.022 121.443 120.570 -0.248 0.000 2.202 65 I HA -0.210 3.962 4.170 0.003 0.000 0.242 65 I C 2.223 178.175 176.117 -0.275 0.000 1.091 65 I CA 1.117 62.243 61.300 -0.290 0.000 1.368 65 I CB -0.198 37.490 38.000 -0.519 0.000 1.058 65 I HN -0.047 nan 8.210 nan 0.000 0.410 66 E N 0.408 120.310 120.200 -0.496 0.000 2.150 66 E HA -0.270 4.082 4.350 0.003 0.000 0.193 66 E C 2.027 178.368 176.600 -0.431 0.000 0.985 66 E CA 1.026 57.003 56.400 -0.705 0.000 0.814 66 E CB -0.092 28.885 29.700 -1.205 0.000 0.752 66 E HN 0.469 nan 8.360 nan 0.000 0.466 67 E N 0.972 121.042 120.200 -0.217 0.000 2.058 67 E HA -0.304 4.048 4.350 0.003 0.000 0.194 67 E C 2.170 178.771 176.600 0.002 0.000 0.997 67 E CA 1.393 57.761 56.400 -0.054 0.000 0.801 67 E CB 0.081 29.775 29.700 -0.009 0.000 0.746 67 E HN 0.028 nan 8.360 nan 0.000 0.450 68 Q N 0.435 120.231 119.800 -0.008 0.000 2.079 68 Q HA -0.084 4.258 4.340 0.003 0.000 0.200 68 Q C 1.853 177.901 176.000 0.081 0.000 0.974 68 Q CA 1.968 57.791 55.803 0.033 0.000 0.840 68 Q CB -0.473 28.280 28.738 0.024 0.000 0.898 68 Q HN 0.341 nan 8.270 nan 0.000 0.430 69 A N 0.541 123.444 122.820 0.139 0.000 1.902 69 A HA -0.202 4.120 4.320 0.003 0.000 0.217 69 A C 2.088 179.819 177.584 0.246 0.000 1.181 69 A CA 1.664 53.842 52.037 0.235 0.000 0.623 69 A CB -0.734 18.554 19.000 0.479 0.000 0.818 69 A HN 0.489 nan 8.150 nan 0.000 0.443 70 E N 0.204 120.594 120.200 0.316 0.000 2.077 70 E HA -0.227 4.125 4.350 0.003 0.000 0.193 70 E C 2.048 178.734 176.600 0.143 0.000 0.989 70 E CA 1.570 58.153 56.400 0.305 0.000 0.800 70 E CB -0.205 29.696 29.700 0.334 0.000 0.746 70 E HN 0.684 nan 8.360 nan 0.000 0.452 71 K N 0.362 120.823 120.400 0.101 0.000 2.026 71 K HA -0.115 4.207 4.320 0.003 0.000 0.208 71 K C 2.505 179.126 176.600 0.034 0.000 1.048 71 K CA 0.977 57.301 56.287 0.061 0.000 0.929 71 K CB -0.138 32.391 32.500 0.047 0.000 0.713 71 K HN 0.108 nan 8.250 nan 0.000 0.439 72 L N 0.889 122.122 121.223 0.016 0.000 2.046 72 L HA -0.205 4.137 4.340 0.003 0.000 0.208 72 L C 2.433 179.229 176.870 -0.122 0.000 1.077 72 L CA 1.153 55.965 54.840 -0.047 0.000 0.747 72 L CB -0.377 41.644 42.059 -0.064 0.000 0.896 72 L HN 0.233 nan 8.230 nan 0.000 0.432 73 I N -0.398 120.100 120.570 -0.120 0.000 2.179 73 I HA -0.286 3.886 4.170 0.003 0.000 0.242 73 I C 2.510 178.658 176.117 0.050 0.000 1.088 73 I CA 1.377 62.597 61.300 -0.133 0.000 1.357 73 I CB -0.347 37.631 38.000 -0.037 0.000 1.051 73 I HN 0.284 nan 8.210 nan 0.000 0.409 74 E N 0.430 120.665 120.200 0.059 0.000 2.153 74 E HA -0.266 4.085 4.350 0.003 0.000 0.194 74 E C 1.929 178.574 176.600 0.075 0.000 0.988 74 E CA 1.067 57.512 56.400 0.076 0.000 0.811 74 E CB -0.147 29.592 29.700 0.066 0.000 0.746 74 E HN 0.618 nan 8.360 nan 0.000 0.466 75 Q N 0.058 119.891 119.800 0.055 0.000 2.403 75 Q HA -0.022 4.320 4.340 0.003 0.000 0.203 75 Q C -0.424 175.626 176.000 0.083 0.000 0.932 75 Q CA 0.050 55.885 55.803 0.054 0.000 0.945 75 Q CB 0.321 29.078 28.738 0.031 0.000 1.045 75 Q HN 0.218 nan 8.270 nan 0.000 0.511 76 E N -1.390 118.895 120.200 0.141 0.000 2.637 76 E HA -0.229 4.122 4.350 0.003 0.000 0.265 76 E C -0.417 176.334 176.600 0.251 0.000 1.073 76 E CA 0.254 56.834 56.400 0.300 0.000 0.778 76 E CB -1.310 28.522 29.700 0.219 0.000 1.362 76 E HN 0.403 nan 8.360 nan 0.000 0.413 77 A N 0.752 123.591 122.820 0.031 0.000 3.117 77 A HA 0.399 4.721 4.320 0.003 0.000 0.255 77 A C -0.112 177.417 177.584 -0.093 0.000 1.583 77 A CA -0.126 51.904 52.037 -0.012 0.000 1.234 77 A CB -0.492 18.484 19.000 -0.040 0.000 1.076 77 A HN 0.200 nan 8.150 nan 0.000 0.653 78 F N 1.027 120.990 119.950 0.022 0.000 2.375 78 F HA 0.352 4.880 4.527 0.002 0.000 0.333 78 F C 0.971 176.773 175.800 0.003 0.000 1.104 78 F CA -0.695 57.316 58.000 0.018 0.000 1.149 78 F CB 0.938 39.940 39.000 0.004 0.000 1.190 78 F HN 0.554 nan 8.300 nan 0.000 0.533 79 D N 0.332 120.834 120.400 0.170 0.000 2.451 79 D HA 0.127 4.769 4.640 0.003 0.000 0.259 79 D C 0.985 177.302 176.300 0.029 0.000 1.201 79 D CA -0.510 53.534 54.000 0.074 0.000 1.028 79 D CB 0.370 41.196 40.800 0.043 0.000 1.095 79 D HN 0.331 nan 8.370 nan 0.000 0.539 80 V N -2.892 117.013 119.914 -0.015 0.000 3.383 80 V HA -0.072 4.050 4.120 0.003 0.000 0.272 80 V C 1.122 177.155 176.094 -0.102 0.000 1.181 80 V CA 1.115 63.388 62.300 -0.045 0.000 1.171 80 V CB -1.312 30.488 31.823 -0.039 0.000 0.800 80 V HN 0.508 nan 8.190 nan 0.000 0.515 81 Q N 0.625 120.317 119.800 -0.180 0.000 2.179 81 Q HA 0.421 4.763 4.340 0.003 0.000 0.213 81 Q C 1.501 177.218 176.000 -0.471 0.000 0.833 81 Q CA 0.349 55.940 55.803 -0.353 0.000 0.990 81 Q CB 0.976 29.416 28.738 -0.496 0.000 1.132 81 Q HN 0.838 nan 8.270 nan 0.000 0.493 82 G N 1.037 109.716 108.800 -0.201 0.000 2.148 82 G HA2 -0.276 3.686 3.960 0.003 0.000 0.254 82 G HA3 -0.276 3.686 3.960 0.003 0.000 0.254 82 G C -0.224 174.809 174.900 0.221 0.000 0.981 82 G CA 0.203 45.285 45.100 -0.030 0.000 0.670 82 G HN 0.526 nan 8.290 nan 0.000 0.528 83 H N -1.032 118.169 119.070 0.218 0.000 2.559 83 H HA 0.686 5.244 4.556 0.003 0.000 0.343 83 H C 0.091 175.479 175.328 0.099 0.000 1.209 83 H CA -1.185 54.977 56.048 0.191 0.000 1.287 83 H CB 1.448 31.317 29.762 0.179 0.000 1.650 83 H HN 0.059 nan 8.280 nan 0.000 0.567 84 I N 1.979 122.641 120.570 0.153 0.000 2.362 84 I HA 0.136 4.308 4.170 0.003 0.000 0.289 84 I C -0.503 175.650 176.117 0.059 0.000 0.994 84 I CA -0.341 60.932 61.300 -0.045 0.000 1.158 84 I CB 1.381 39.264 38.000 -0.194 0.000 1.315 84 I HN 0.535 nan 8.210 nan 0.000 0.451 85 Q N 5.189 125.027 119.800 0.063 0.000 2.348 85 Q HA 0.418 4.760 4.340 0.003 0.000 0.265 85 Q C -0.733 175.319 176.000 0.088 0.000 0.998 85 Q CA -0.636 55.227 55.803 0.101 0.000 0.831 85 Q CB 2.905 31.685 28.738 0.071 0.000 1.251 85 Q HN 0.369 nan 8.270 nan 0.000 0.456 86 V N 3.707 123.706 119.914 0.142 0.000 2.389 86 V HA 0.017 4.139 4.120 0.003 0.000 0.264 86 V C 0.713 176.867 176.094 0.100 0.000 1.049 86 V CA 0.419 62.800 62.300 0.136 0.000 0.932 86 V CB 0.729 32.683 31.823 0.218 0.000 1.011 86 V HN 0.857 nan 8.190 nan 0.000 0.475 87 E N 2.736 122.973 120.200 0.062 0.000 2.413 87 E HA 0.140 4.492 4.350 0.003 0.000 0.203 87 E C 0.078 176.694 176.600 0.028 0.000 0.957 87 E CA 0.057 56.483 56.400 0.045 0.000 0.950 87 E CB 0.789 30.508 29.700 0.031 0.000 0.957 87 E HN 0.493 nan 8.360 nan 0.000 0.497 88 R N 0.202 120.714 120.500 0.019 0.000 2.548 88 R HA 0.536 4.877 4.340 0.003 0.000 0.280 88 R C -1.169 175.128 176.300 -0.005 0.000 1.061 88 R CA -0.672 55.426 56.100 -0.002 0.000 0.915 88 R CB 1.917 32.211 30.300 -0.010 0.000 1.210 88 R HN -0.106 nan 8.270 nan 0.000 0.442 89 V N 2.154 122.052 119.914 -0.027 0.000 2.623 89 V HA 0.513 4.635 4.120 0.003 0.000 0.304 89 V C -0.594 175.474 176.094 -0.044 0.000 1.054 89 V CA -0.875 61.403 62.300 -0.037 0.000 0.882 89 V CB 1.835 33.617 31.823 -0.068 0.000 1.002 89 V HN 1.049 nan 8.190 nan 0.000 0.424 90 D N 0.000 120.387 120.400 -0.022 0.000 6.856 90 D HA 0.000 4.642 4.640 0.003 0.000 0.175 90 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 90 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 90 D HN 0.000 nan 8.370 nan 0.000 0.683