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 2chb_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 P HA 0.292 nan 4.420 nan 0.000 0.267 2 P C 0.430 177.736 177.300 0.009 0.000 1.201 2 P CA -0.087 63.020 63.100 0.013 0.000 0.775 2 P CB 0.678 32.394 31.700 0.025 0.000 0.854 3 Q N 1.024 120.826 119.800 0.004 0.000 2.316 3 Q HA 0.070 4.410 4.340 -0.001 0.000 0.235 3 Q C -0.063 175.936 176.000 -0.002 0.000 0.863 3 Q CA 0.208 56.012 55.803 0.001 0.000 0.939 3 Q CB 0.221 28.958 28.738 -0.002 0.000 1.108 3 Q HN 0.635 nan 8.270 nan 0.000 0.522 4 N N -1.951 116.747 118.700 -0.003 0.000 3.020 4 N HA 0.020 4.759 4.740 -0.001 0.000 0.248 4 N C 0.043 175.546 175.510 -0.011 0.000 1.480 4 N CA -0.524 52.521 53.050 -0.008 0.000 0.874 4 N CB -0.247 38.233 38.487 -0.012 0.000 1.433 4 N HN 0.040 nan 8.380 nan 0.000 0.530 5 I N 0.179 120.737 120.570 -0.021 0.000 2.226 5 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 5 I C 1.234 177.331 176.117 -0.034 0.000 1.100 5 I CA 1.821 63.102 61.300 -0.032 0.000 1.374 5 I CB -0.157 37.815 38.000 -0.047 0.000 1.057 5 I HN 0.666 nan 8.210 nan 0.000 0.413 6 T N 0.597 115.132 114.554 -0.033 0.000 2.684 6 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 6 T C 1.433 176.121 174.700 -0.020 0.000 1.036 6 T CA 1.757 63.837 62.100 -0.034 0.000 1.148 6 T CB -0.395 68.453 68.868 -0.034 0.000 0.863 6 T HN 0.412 nan 8.240 nan 0.000 0.436 7 D N 0.901 121.294 120.400 -0.012 0.000 2.144 7 D HA 0.013 4.652 4.640 -0.001 0.000 0.200 7 D C 2.051 178.358 176.300 0.012 0.000 0.978 7 D CA 0.396 54.394 54.000 -0.004 0.000 0.833 7 D CB -0.497 40.300 40.800 -0.004 0.000 0.961 7 D HN 0.260 nan 8.370 nan 0.000 0.470 8 L N 0.101 121.339 121.223 0.024 0.000 2.017 8 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 8 L C 2.438 179.386 176.870 0.129 0.000 1.073 8 L CA 1.292 56.176 54.840 0.074 0.000 0.745 8 L CB -0.229 41.863 42.059 0.055 0.000 0.894 8 L HN 0.093 nan 8.230 nan 0.000 0.432 9 c N -0.024 118.603 118.600 0.045 0.000 2.429 9 c HA -0.124 4.445 4.570 -0.001 0.000 0.277 9 c C 3.016 177.146 174.090 0.067 0.000 1.262 9 c CA 0.830 57.173 56.329 0.022 0.000 1.733 9 c CB -1.077 41.394 42.510 -0.066 0.000 2.010 9 c HN 0.691 nan 8.230 nan 0.000 0.483 10 A N -0.618 122.217 122.820 0.026 0.000 2.178 10 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 10 A C 1.885 179.471 177.584 0.002 0.000 1.157 10 A CA 1.476 53.518 52.037 0.009 0.000 0.689 10 A CB -0.564 18.430 19.000 -0.009 0.000 0.787 10 A HN 0.797 nan 8.150 nan 0.000 0.465 11 E N -1.908 118.281 120.200 -0.019 0.000 2.481 11 E HA 0.050 4.400 4.350 -0.001 0.000 0.195 11 E C -0.782 175.590 176.600 -0.381 0.000 1.047 11 E CA 0.025 56.304 56.400 -0.202 0.000 0.867 11 E CB 0.079 29.593 29.700 -0.310 0.000 0.858 11 E HN 0.752 nan 8.360 nan 0.000 0.513 12 Y N -0.647 119.696 120.300 0.071 0.000 2.487 12 Y HA 0.266 4.815 4.550 -0.002 0.000 0.337 12 Y C 0.296 176.325 175.900 0.214 0.000 1.076 12 Y CA -0.922 57.275 58.100 0.161 0.000 1.115 12 Y CB 1.037 39.581 38.460 0.141 0.000 1.235 12 Y HN -0.061 nan 8.280 nan 0.000 0.468 13 H N 3.312 122.558 119.070 0.294 0.000 2.610 13 H HA 0.079 4.633 4.556 -0.002 0.000 0.336 13 H C -0.196 175.313 175.328 0.301 0.000 1.087 13 H CA 0.233 56.412 56.048 0.218 0.000 1.405 13 H CB 0.648 30.506 29.762 0.160 0.000 1.460 13 H HN 0.771 nan 8.280 nan 0.000 0.538 14 N N 1.380 120.186 118.700 0.176 0.000 2.829 14 N HA -0.157 4.583 4.740 -0.001 0.000 0.250 14 N C -0.116 175.522 175.510 0.215 0.000 1.090 14 N CA 1.150 54.317 53.050 0.196 0.000 0.781 14 N CB -1.377 37.271 38.487 0.269 0.000 1.124 14 N HN 0.679 nan 8.380 nan 0.000 0.559 15 T N -1.896 112.721 114.554 0.105 0.000 2.912 15 T HA 0.638 4.988 4.350 -0.001 0.000 0.280 15 T C 0.058 174.709 174.700 -0.082 0.000 0.989 15 T CA -0.629 61.434 62.100 -0.062 0.000 0.995 15 T CB 3.067 71.833 68.868 -0.170 0.000 1.077 15 T HN 0.282 nan 8.240 nan 0.000 0.531 16 Q N 0.095 119.817 119.800 -0.129 0.000 2.479 16 Q HA 0.468 4.807 4.340 -0.001 0.000 0.276 16 Q C -2.108 173.804 176.000 -0.145 0.000 0.989 16 Q CA -0.885 54.834 55.803 -0.139 0.000 0.864 16 Q CB 1.924 30.568 28.738 -0.158 0.000 1.444 16 Q HN 0.650 nan 8.270 nan 0.000 0.388 17 I N 2.944 123.408 120.570 -0.177 0.000 2.412 17 I HA 0.382 4.551 4.170 -0.001 0.000 0.296 17 I C -0.815 175.164 176.117 -0.229 0.000 0.987 17 I CA -0.407 60.804 61.300 -0.148 0.000 1.180 17 I CB 1.325 39.257 38.000 -0.114 0.000 1.340 17 I HN 0.739 nan 8.210 nan 0.000 0.455 18 H N 2.769 121.788 119.070 -0.085 0.000 2.529 18 H HA 0.392 4.947 4.556 -0.001 0.000 0.348 18 H C -0.452 174.804 175.328 -0.121 0.000 1.079 18 H CA -0.284 55.726 56.048 -0.062 0.000 1.198 18 H CB 1.696 31.449 29.762 -0.014 0.000 1.521 18 H HN 0.392 nan 8.280 nan 0.000 0.514 19 T N 4.675 119.233 114.554 0.007 0.000 2.749 19 T HA 0.212 4.562 4.350 -0.001 0.000 0.287 19 T C 0.803 175.455 174.700 -0.080 0.000 0.970 19 T CA -0.405 61.665 62.100 -0.050 0.000 0.980 19 T CB 0.752 69.596 68.868 -0.041 0.000 0.924 19 T HN 0.395 nan 8.240 nan 0.000 0.456 20 L N 2.642 123.769 121.223 -0.160 0.000 2.515 20 L HA 0.353 4.692 4.340 -0.001 0.000 0.202 20 L C 0.920 177.710 176.870 -0.134 0.000 1.056 20 L CA -0.035 54.659 54.840 -0.244 0.000 0.847 20 L CB -0.353 41.333 42.059 -0.623 0.000 1.131 20 L HN 0.558 nan 8.230 nan 0.000 0.484 21 N N 0.650 119.295 118.700 -0.092 0.000 2.740 21 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 21 N C -0.900 174.614 175.510 0.006 0.000 1.062 21 N CA 0.887 53.920 53.050 -0.029 0.000 0.704 21 N CB -0.790 37.684 38.487 -0.022 0.000 0.968 21 N HN 0.390 nan 8.380 nan 0.000 0.547 22 D N -0.736 119.684 120.400 0.033 0.000 2.583 22 D HA 0.340 4.980 4.640 -0.001 0.000 0.248 22 D C -0.851 175.618 176.300 0.282 0.000 1.209 22 D CA -0.797 53.285 54.000 0.137 0.000 0.848 22 D CB 1.082 41.974 40.800 0.153 0.000 1.431 22 D HN 0.209 nan 8.370 nan 0.000 0.436 23 K N 0.952 121.518 120.400 0.276 0.000 2.107 23 K HA 0.498 4.817 4.320 -0.001 0.000 0.251 23 K C 0.102 176.916 176.600 0.358 0.000 1.012 23 K CA -0.656 55.795 56.287 0.272 0.000 0.920 23 K CB 0.874 33.462 32.500 0.146 0.000 1.033 23 K HN 0.359 nan 8.250 nan 0.000 0.478 24 I N 2.290 122.977 120.570 0.196 0.000 2.618 24 I HA -0.059 4.111 4.170 -0.001 0.000 0.284 24 I C 0.721 176.948 176.117 0.184 0.000 1.146 24 I CA -0.133 61.125 61.300 -0.070 0.000 1.425 24 I CB 0.247 38.250 38.000 0.005 0.000 1.383 24 I HN 0.690 nan 8.210 nan 0.000 0.562 25 F N 4.489 124.396 119.950 -0.072 0.000 2.317 25 F HA 0.173 4.699 4.527 -0.001 0.000 0.293 25 F C 0.968 176.820 175.800 0.086 0.000 1.085 25 F CA 0.486 58.528 58.000 0.069 0.000 1.390 25 F CB 0.446 39.469 39.000 0.039 0.000 1.077 25 F HN 0.362 nan 8.300 nan 0.000 0.517 26 S N -1.038 114.540 115.700 -0.204 0.000 2.548 26 S HA 0.371 4.840 4.470 -0.001 0.000 0.276 26 S C -2.200 172.158 174.600 -0.403 0.000 1.129 26 S CA -0.365 57.585 58.200 -0.416 0.000 0.931 26 S CB 1.448 64.467 63.200 -0.301 0.000 1.068 26 S HN 0.123 nan 8.310 nan 0.000 0.480 27 Y N 2.009 121.861 120.300 -0.746 0.000 2.350 27 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 27 Y C -0.652 175.033 175.900 -0.358 0.000 0.961 27 Y CA -0.213 57.560 58.100 -0.544 0.000 1.100 27 Y CB 1.547 39.583 38.460 -0.707 0.000 1.179 27 Y HN 0.545 nan 8.280 nan 0.000 0.454 28 T N 6.505 120.510 114.554 -0.914 0.000 2.881 28 T HA 0.439 4.788 4.350 -0.001 0.000 0.290 28 T C -1.423 172.847 174.700 -0.717 0.000 1.000 28 T CA -0.890 60.834 62.100 -0.626 0.000 0.978 28 T CB 1.411 70.072 68.868 -0.345 0.000 0.997 28 T HN 0.708 nan 8.240 nan 0.000 0.443 29 E N 0.706 120.639 120.200 -0.444 0.000 2.314 29 E HA 0.710 5.059 4.350 -0.001 0.000 0.272 29 E C -1.253 175.268 176.600 -0.131 0.000 0.884 29 E CA -0.930 55.308 56.400 -0.270 0.000 0.753 29 E CB 2.037 31.649 29.700 -0.147 0.000 1.213 29 E HN 0.408 nan 8.360 nan 0.000 0.432 30 S N 2.953 118.599 115.700 -0.090 0.000 2.521 30 S HA 0.337 4.807 4.470 -0.001 0.000 0.295 30 S C 0.123 174.704 174.600 -0.032 0.000 1.098 30 S CA -0.950 57.216 58.200 -0.057 0.000 0.999 30 S CB 1.209 64.374 63.200 -0.058 0.000 1.034 30 S HN 0.732 nan 8.310 nan 0.000 0.483 31 L N 3.064 124.274 121.223 -0.022 0.000 2.766 31 L HA 0.650 4.989 4.340 -0.001 0.000 0.242 31 L C 0.561 177.423 176.870 -0.013 0.000 1.136 31 L CA -0.350 54.482 54.840 -0.013 0.000 0.933 31 L CB -0.471 41.584 42.059 -0.007 0.000 1.241 31 L HN 0.670 nan 8.230 nan 0.000 0.522 32 A N 1.282 124.091 122.820 -0.018 0.000 2.520 32 A HA 0.430 4.749 4.320 -0.001 0.000 0.245 32 A C 0.980 178.557 177.584 -0.012 0.000 1.072 32 A CA 0.468 52.495 52.037 -0.016 0.000 0.761 32 A CB -0.178 18.810 19.000 -0.020 0.000 1.004 32 A HN 0.516 nan 8.150 nan 0.000 0.499 33 G N 1.521 110.316 108.800 -0.009 0.000 2.225 33 G HA2 0.363 4.322 3.960 -0.001 0.000 0.245 33 G HA3 0.363 4.322 3.960 -0.001 0.000 0.245 33 G C 0.616 175.512 174.900 -0.006 0.000 1.249 33 G CA 0.173 45.269 45.100 -0.006 0.000 0.919 33 G HN 0.926 nan 8.290 nan 0.000 0.486 34 K N 0.286 120.684 120.400 -0.004 0.000 3.512 34 K HA -0.134 4.185 4.320 -0.001 0.000 0.309 34 K C 0.781 177.379 176.600 -0.003 0.000 1.350 34 K CA 1.102 57.388 56.287 -0.002 0.000 0.960 34 K CB -0.804 31.695 32.500 -0.002 0.000 1.290 34 K HN 0.619 nan 8.250 nan 0.000 0.454 35 R N 0.766 121.261 120.500 -0.007 0.000 2.635 35 R HA 0.124 4.463 4.340 -0.001 0.000 0.393 35 R C -0.802 175.489 176.300 -0.015 0.000 1.070 35 R CA -0.265 55.828 56.100 -0.011 0.000 1.118 35 R CB 0.551 30.840 30.300 -0.017 0.000 1.341 35 R HN 0.078 nan 8.270 nan 0.000 0.628 36 E N 2.376 122.571 120.200 -0.009 0.000 1.814 36 E HA 0.185 4.534 4.350 -0.001 0.000 0.264 36 E C 0.601 177.195 176.600 -0.010 0.000 1.179 36 E CA 0.167 56.560 56.400 -0.011 0.000 0.972 36 E CB 0.339 30.035 29.700 -0.007 0.000 1.077 36 E HN 0.296 nan 8.360 nan 0.000 0.417 37 M N -0.671 118.916 119.600 -0.021 0.000 2.843 37 M HA 0.890 5.370 4.480 -0.001 0.000 0.273 37 M C -1.371 174.894 176.300 -0.057 0.000 1.286 37 M CA -1.384 53.904 55.300 -0.021 0.000 0.807 37 M CB 1.862 34.454 32.600 -0.014 0.000 1.684 37 M HN 0.124 nan 8.290 nan 0.000 0.458 38 A N 1.177 123.959 122.820 -0.062 0.000 2.449 38 A HA 0.909 5.228 4.320 -0.001 0.000 0.302 38 A C -1.428 176.074 177.584 -0.136 0.000 1.048 38 A CA -0.723 51.214 52.037 -0.166 0.000 0.708 38 A CB 1.525 20.475 19.000 -0.083 0.000 1.274 38 A HN 0.821 nan 8.150 nan 0.000 0.410 39 I N 2.657 123.083 120.570 -0.239 0.000 2.533 39 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 39 I C -0.636 175.382 176.117 -0.166 0.000 1.056 39 I CA -0.554 60.665 61.300 -0.134 0.000 1.057 39 I CB 1.971 39.895 38.000 -0.127 0.000 1.240 39 I HN 0.724 nan 8.210 nan 0.000 0.423 40 I N 2.497 123.048 120.570 -0.031 0.000 2.646 40 I HA 0.846 5.015 4.170 -0.001 0.000 0.299 40 I C -0.286 175.820 176.117 -0.019 0.000 1.036 40 I CA -0.329 60.942 61.300 -0.049 0.000 1.074 40 I CB 2.338 40.340 38.000 0.003 0.000 1.258 40 I HN 0.586 nan 8.210 nan 0.000 0.430 41 T N 0.691 115.178 114.554 -0.112 0.000 2.901 41 T HA 0.717 5.067 4.350 -0.001 0.000 0.293 41 T C -0.890 173.727 174.700 -0.139 0.000 1.084 41 T CA -0.563 61.533 62.100 -0.006 0.000 1.008 41 T CB 1.760 70.682 68.868 0.091 0.000 1.170 41 T HN 0.479 nan 8.240 nan 0.000 0.509 42 F N 0.182 120.275 119.950 0.239 0.000 2.618 42 F HA 0.563 5.089 4.527 -0.002 0.000 0.332 42 F C 1.778 177.612 175.800 0.056 0.000 1.061 42 F CA -1.294 56.838 58.000 0.220 0.000 0.974 42 F CB 1.839 40.952 39.000 0.189 0.000 1.310 42 F HN 0.564 nan 8.300 nan 0.000 0.491 43 K N 0.380 120.854 120.400 0.123 0.000 2.160 43 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 43 K C 1.299 177.835 176.600 -0.106 0.000 1.047 43 K CA 1.658 57.807 56.287 -0.230 0.000 0.930 43 K CB -0.356 32.025 32.500 -0.198 0.000 0.720 43 K HN 0.580 nan 8.250 nan 0.000 0.450 44 N N 0.047 118.767 118.700 0.033 0.000 2.571 44 N HA -0.066 4.674 4.740 -0.001 0.000 0.189 44 N C 1.054 176.573 175.510 0.015 0.000 1.154 44 N CA 1.242 54.304 53.050 0.020 0.000 0.907 44 N CB 0.187 38.700 38.487 0.044 0.000 0.977 44 N HN 0.297 nan 8.380 nan 0.000 0.449 45 G N -1.329 107.484 108.800 0.023 0.000 2.217 45 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.246 45 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.246 45 G C 0.277 175.169 174.900 -0.014 0.000 0.990 45 G CA 0.212 45.313 45.100 0.001 0.000 0.627 45 G HN 0.848 nan 8.290 nan 0.000 0.522 46 A N 0.373 123.211 122.820 0.030 0.000 2.546 46 A HA 0.555 4.875 4.320 -0.001 0.000 0.243 46 A C 0.599 178.062 177.584 -0.201 0.000 1.063 46 A CA 1.682 53.645 52.037 -0.123 0.000 0.757 46 A CB 0.213 19.267 19.000 0.089 0.000 0.991 46 A HN 0.897 nan 8.150 nan 0.000 0.503 47 T N 2.679 116.868 114.554 -0.609 0.000 2.848 47 T HA 0.649 4.999 4.350 -0.001 0.000 0.285 47 T C -0.945 173.281 174.700 -0.791 0.000 0.995 47 T CA 0.049 61.879 62.100 -0.450 0.000 0.970 47 T CB 0.464 69.178 68.868 -0.256 0.000 0.976 47 T HN 0.400 nan 8.240 nan 0.000 0.441 48 F N 1.575 121.562 119.950 0.062 0.000 2.603 48 F HA 0.621 5.147 4.527 -0.001 0.000 0.317 48 F C 0.146 175.983 175.800 0.062 0.000 1.066 48 F CA -1.159 56.895 58.000 0.089 0.000 0.941 48 F CB 2.019 41.106 39.000 0.145 0.000 1.291 48 F HN 0.488 nan 8.300 nan 0.000 0.472 49 Q N -0.067 119.894 119.800 0.269 0.000 2.458 49 Q HA 0.858 5.198 4.340 -0.001 0.000 0.282 49 Q C -2.064 174.047 176.000 0.185 0.000 1.106 49 Q CA -1.137 54.763 55.803 0.161 0.000 0.814 49 Q CB 2.572 31.372 28.738 0.105 0.000 1.425 49 Q HN 0.439 nan 8.270 nan 0.000 0.437 50 V N 1.928 121.919 119.914 0.128 0.000 2.334 50 V HA 0.228 4.348 4.120 -0.001 0.000 0.281 50 V C -0.210 175.946 176.094 0.104 0.000 1.016 50 V CA -0.669 61.709 62.300 0.129 0.000 0.832 50 V CB 0.937 32.818 31.823 0.097 0.000 0.999 50 V HN 0.775 nan 8.190 nan 0.000 0.439 51 E N 2.424 122.708 120.200 0.140 0.000 2.438 51 E HA 0.147 4.497 4.350 -0.001 0.000 0.261 51 E C -0.300 176.348 176.600 0.081 0.000 1.103 51 E CA -0.287 56.189 56.400 0.125 0.000 0.959 51 E CB 0.931 30.746 29.700 0.191 0.000 0.958 51 E HN 0.439 nan 8.360 nan 0.000 0.447 52 V N 3.586 123.545 119.914 0.075 0.000 2.715 52 V HA 0.052 4.172 4.120 -0.001 0.000 0.299 52 V C -1.972 174.166 176.094 0.073 0.000 1.054 52 V CA -1.202 61.125 62.300 0.045 0.000 1.077 52 V CB 0.508 32.353 31.823 0.037 0.000 0.972 52 V HN 0.583 nan 8.190 nan 0.000 0.484 53 P HA 0.468 nan 4.420 nan 0.000 0.271 53 P C 0.226 177.611 177.300 0.142 0.000 1.218 53 P CA 0.451 63.522 63.100 -0.047 0.000 0.780 53 P CB 0.872 32.513 31.700 -0.099 0.000 0.901 54 G N -0.147 108.863 108.800 0.350 0.000 2.435 54 G HA2 0.257 4.216 3.960 -0.001 0.000 0.296 54 G HA3 0.257 4.216 3.960 -0.001 0.000 0.296 54 G C 0.870 175.837 174.900 0.110 0.000 1.240 54 G CA 0.153 45.355 45.100 0.171 0.000 0.872 54 G HN 0.337 nan 8.290 nan 0.000 0.480 55 S N -0.377 115.329 115.700 0.011 0.000 2.365 55 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 55 S C 1.839 176.380 174.600 -0.098 0.000 1.039 55 S CA 2.460 60.641 58.200 -0.031 0.000 1.033 55 S CB -0.590 62.585 63.200 -0.042 0.000 0.887 55 S HN 0.681 nan 8.310 nan 0.000 0.447 56 Q N 1.182 120.845 119.800 -0.228 0.000 2.547 56 Q HA 0.225 4.565 4.340 -0.001 0.000 0.217 56 Q C -0.414 175.266 176.000 -0.533 0.000 0.978 56 Q CA 0.712 56.279 55.803 -0.393 0.000 0.962 56 Q CB -1.009 27.414 28.738 -0.524 0.000 0.990 56 Q HN 0.818 nan 8.270 nan 0.000 0.538 57 H N -0.215 118.819 119.070 -0.061 0.000 2.589 57 H HA 0.455 5.011 4.556 0.000 0.000 0.351 57 H C -0.275 175.047 175.328 -0.010 0.000 1.074 57 H CA -1.127 54.899 56.048 -0.036 0.000 1.203 57 H CB 1.356 31.103 29.762 -0.026 0.000 1.558 57 H HN 0.169 nan 8.280 nan 0.000 0.522 58 I N -0.794 119.854 120.570 0.129 0.000 2.886 58 I HA 0.199 4.369 4.170 -0.001 0.000 0.299 58 I C 0.431 176.596 176.117 0.081 0.000 1.044 58 I CA -0.673 60.677 61.300 0.084 0.000 1.310 58 I CB 0.976 39.020 38.000 0.072 0.000 1.441 58 I HN 0.507 nan 8.210 nan 0.000 0.578 59 D N 1.673 122.106 120.400 0.056 0.000 2.265 59 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 59 D C 2.157 178.481 176.300 0.040 0.000 0.977 59 D CA 1.794 55.819 54.000 0.042 0.000 0.871 59 D CB -0.050 40.769 40.800 0.031 0.000 0.925 59 D HN 0.776 nan 8.370 nan 0.000 0.485 60 S N -0.331 115.399 115.700 0.050 0.000 2.470 60 S HA -0.048 4.421 4.470 -0.001 0.000 0.225 60 S C 1.744 176.375 174.600 0.052 0.000 1.006 60 S CA 0.211 58.440 58.200 0.049 0.000 0.934 60 S CB -0.094 63.141 63.200 0.057 0.000 0.778 60 S HN 0.221 nan 8.310 nan 0.000 0.517 61 Q N 0.460 120.300 119.800 0.066 0.000 2.378 61 Q HA 0.118 4.457 4.340 -0.001 0.000 0.205 61 Q C 1.562 177.561 176.000 -0.002 0.000 0.954 61 Q CA 0.460 56.300 55.803 0.061 0.000 0.901 61 Q CB -0.038 28.776 28.738 0.126 0.000 0.981 61 Q HN 0.308 nan 8.270 nan 0.000 0.483 62 K N 1.717 122.113 120.400 -0.006 0.000 2.001 62 K HA -0.197 4.123 4.320 -0.001 0.000 0.214 62 K C 1.903 178.487 176.600 -0.026 0.000 1.050 62 K CA 1.647 57.913 56.287 -0.034 0.000 0.934 62 K CB -0.208 32.285 32.500 -0.012 0.000 0.718 62 K HN 0.217 nan 8.250 nan 0.000 0.443 63 K N -0.114 120.284 120.400 -0.005 0.000 2.148 63 K HA 0.019 4.338 4.320 -0.001 0.000 0.204 63 K C 2.066 178.667 176.600 0.002 0.000 1.050 63 K CA 1.473 57.760 56.287 0.000 0.000 0.942 63 K CB -0.260 32.244 32.500 0.008 0.000 0.724 63 K HN 0.064 nan 8.250 nan 0.000 0.446 64 A N 1.998 124.823 122.820 0.007 0.000 1.930 64 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 64 A C 2.189 179.778 177.584 0.009 0.000 1.175 64 A CA 0.966 53.012 52.037 0.015 0.000 0.627 64 A CB -0.496 18.523 19.000 0.032 0.000 0.815 64 A HN 0.289 nan 8.150 nan 0.000 0.443 65 I N -0.352 120.207 120.570 -0.017 0.000 2.252 65 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 65 I C 2.393 178.505 176.117 -0.008 0.000 1.102 65 I CA 1.143 62.425 61.300 -0.031 0.000 1.385 65 I CB -0.290 37.635 38.000 -0.125 0.000 1.064 65 I HN 0.270 nan 8.210 nan 0.000 0.414 66 E N 0.581 120.774 120.200 -0.011 0.000 2.077 66 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 66 E C 2.142 178.750 176.600 0.014 0.000 0.989 66 E CA 1.010 57.411 56.400 0.003 0.000 0.800 66 E CB -0.425 29.274 29.700 -0.001 0.000 0.746 66 E HN 0.434 nan 8.360 nan 0.000 0.452 67 R N 0.215 120.722 120.500 0.012 0.000 2.096 67 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 67 R C 2.293 178.606 176.300 0.021 0.000 1.127 67 R CA 1.482 57.590 56.100 0.014 0.000 0.968 67 R CB -0.172 30.136 30.300 0.012 0.000 0.861 67 R HN 0.069 nan 8.270 nan 0.000 0.440 68 M N 1.180 120.797 119.600 0.029 0.000 2.117 68 M HA -0.113 4.366 4.480 -0.001 0.000 0.262 68 M C 1.628 177.964 176.300 0.060 0.000 1.065 68 M CA 1.817 57.142 55.300 0.042 0.000 1.114 68 M CB 0.032 32.663 32.600 0.051 0.000 1.361 68 M HN -0.001 nan 8.290 nan 0.000 0.408 69 K N -0.184 120.257 120.400 0.068 0.000 2.097 69 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 69 K C 1.555 178.197 176.600 0.071 0.000 1.049 69 K CA 1.487 57.839 56.287 0.109 0.000 0.933 69 K CB -0.294 32.270 32.500 0.107 0.000 0.717 69 K HN 0.377 nan 8.250 nan 0.000 0.442 70 D N 0.042 120.460 120.400 0.031 0.000 2.117 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 70 D C 1.841 178.125 176.300 -0.026 0.000 0.982 70 D CA 1.261 55.258 54.000 -0.006 0.000 0.828 70 D CB -0.407 40.391 40.800 -0.002 0.000 0.967 70 D HN 0.103 nan 8.370 nan 0.000 0.464 71 T N 1.196 115.749 114.554 -0.002 0.000 2.708 71 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 71 T C 2.199 176.894 174.700 -0.008 0.000 1.037 71 T CA 0.590 62.689 62.100 -0.002 0.000 1.146 71 T CB -0.302 68.575 68.868 0.015 0.000 0.865 71 T HN 0.119 nan 8.240 nan 0.000 0.435 72 L N 0.482 121.715 121.223 0.017 0.000 2.083 72 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 72 L C 2.857 179.641 176.870 -0.144 0.000 1.083 72 L CA 1.330 56.192 54.840 0.036 0.000 0.752 72 L CB -0.500 41.666 42.059 0.177 0.000 0.899 72 L HN 0.196 nan 8.230 nan 0.000 0.433 73 R N 0.728 121.025 120.500 -0.337 0.000 2.066 73 R HA -0.179 4.161 4.340 -0.001 0.000 0.232 73 R C 2.363 178.507 176.300 -0.261 0.000 1.131 73 R CA 1.580 57.292 56.100 -0.646 0.000 0.955 73 R CB -0.256 29.718 30.300 -0.543 0.000 0.851 73 R HN 0.296 nan 8.270 nan 0.000 0.432 74 I N 0.610 121.093 120.570 -0.145 0.000 2.394 74 I HA -0.170 3.999 4.170 -0.001 0.000 0.251 74 I C 2.149 178.227 176.117 -0.064 0.000 1.136 74 I CA 1.270 62.518 61.300 -0.087 0.000 1.425 74 I CB -0.133 37.831 38.000 -0.060 0.000 1.079 74 I HN 0.354 nan 8.210 nan 0.000 0.425 75 A N 0.316 123.114 122.820 -0.038 0.000 1.877 75 A HA -0.319 4.001 4.320 -0.001 0.000 0.216 75 A C 2.235 179.811 177.584 -0.013 0.000 1.186 75 A CA 1.949 53.982 52.037 -0.006 0.000 0.620 75 A CB -1.246 17.775 19.000 0.035 0.000 0.822 75 A HN 0.634 nan 8.150 nan 0.000 0.443 76 Y N 0.739 120.977 120.300 -0.103 0.000 2.097 76 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 76 Y C 1.967 177.816 175.900 -0.084 0.000 1.152 76 Y CA 2.044 60.087 58.100 -0.095 0.000 1.136 76 Y CB -0.496 37.883 38.460 -0.135 0.000 0.975 76 Y HN 0.209 nan 8.280 nan 0.000 0.498 77 L N -0.307 120.748 121.223 -0.280 0.000 2.079 77 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 77 L C 2.277 179.003 176.870 -0.239 0.000 1.081 77 L CA 1.976 56.640 54.840 -0.293 0.000 0.752 77 L CB -1.035 40.955 42.059 -0.114 0.000 0.896 77 L HN 0.420 nan 8.230 nan 0.000 0.433 78 T N -4.469 109.987 114.554 -0.164 0.000 3.107 78 T HA 0.060 4.409 4.350 -0.001 0.000 0.249 78 T C 0.660 175.293 174.700 -0.112 0.000 1.096 78 T CA -0.125 61.907 62.100 -0.113 0.000 1.012 78 T CB -0.009 68.819 68.868 -0.068 0.000 0.977 78 T HN 0.347 nan 8.240 nan 0.000 0.527 79 E N 0.352 120.457 120.200 -0.157 0.000 2.513 79 E HA -0.160 4.189 4.350 -0.001 0.000 0.257 79 E C 0.154 176.737 176.600 -0.028 0.000 1.098 79 E CA -0.002 56.333 56.400 -0.107 0.000 0.752 79 E CB -1.820 27.822 29.700 -0.098 0.000 1.324 79 E HN 0.842 nan 8.360 nan 0.000 0.403 80 A N 1.150 123.962 122.820 -0.014 0.000 2.425 80 A HA 0.274 4.594 4.320 -0.001 0.000 0.249 80 A C 0.346 177.965 177.584 0.059 0.000 1.084 80 A CA 0.088 52.135 52.037 0.017 0.000 0.781 80 A CB 0.533 19.542 19.000 0.014 0.000 1.019 80 A HN 0.172 nan 8.150 nan 0.000 0.490 81 K N 1.421 121.856 120.400 0.058 0.000 2.339 81 K HA 0.364 4.684 4.320 -0.001 0.000 0.286 81 K C -0.796 175.855 176.600 0.085 0.000 1.050 81 K CA -0.212 56.124 56.287 0.083 0.000 0.956 81 K CB 1.035 33.566 32.500 0.053 0.000 0.990 81 K HN 0.445 nan 8.250 nan 0.000 0.475 82 V N 3.822 123.815 119.914 0.132 0.000 2.461 82 V HA 0.005 4.125 4.120 -0.001 0.000 0.275 82 V C 1.360 177.463 176.094 0.014 0.000 1.047 82 V CA 0.016 62.376 62.300 0.101 0.000 0.955 82 V CB 1.137 33.090 31.823 0.216 0.000 0.988 82 V HN 0.893 nan 8.190 nan 0.000 0.471 83 E N 4.701 124.896 120.200 -0.009 0.000 2.022 83 E HA 0.051 4.400 4.350 -0.001 0.000 0.190 83 E C 0.319 176.877 176.600 -0.069 0.000 0.973 83 E CA 0.797 57.177 56.400 -0.033 0.000 0.816 83 E CB 0.393 30.078 29.700 -0.023 0.000 0.781 83 E HN 0.664 nan 8.360 nan 0.000 0.456 84 K N -0.193 120.165 120.400 -0.070 0.000 2.444 84 K HA 0.545 4.865 4.320 -0.001 0.000 0.252 84 K C -1.157 175.375 176.600 -0.113 0.000 0.993 84 K CA -0.665 55.566 56.287 -0.094 0.000 0.847 84 K CB 2.242 34.699 32.500 -0.073 0.000 1.340 84 K HN 0.041 nan 8.250 nan 0.000 0.446 85 L N 0.994 122.127 121.223 -0.149 0.000 2.408 85 L HA 0.441 4.781 4.340 -0.001 0.000 0.268 85 L C -0.982 175.797 176.870 -0.151 0.000 0.986 85 L CA -1.048 53.681 54.840 -0.186 0.000 0.820 85 L CB 2.074 43.912 42.059 -0.368 0.000 1.303 85 L HN 0.712 nan 8.230 nan 0.000 0.411 86 c N 4.224 122.725 118.600 -0.166 0.000 2.285 86 c HA 0.768 5.338 4.570 -0.001 0.000 0.335 86 c C -0.141 173.803 174.090 -0.244 0.000 1.267 86 c CA -0.250 55.960 56.329 -0.199 0.000 1.762 86 c CB 0.580 42.948 42.510 -0.237 0.000 2.365 86 c HN 0.598 nan 8.230 nan 0.000 0.527 87 V N 7.325 127.132 119.914 -0.178 0.000 2.735 87 V HA 0.555 4.674 4.120 -0.001 0.000 0.310 87 V C -0.881 175.146 176.094 -0.111 0.000 1.061 87 V CA -0.569 61.682 62.300 -0.081 0.000 0.913 87 V CB 2.105 34.029 31.823 0.168 0.000 1.005 87 V HN 0.909 nan 8.190 nan 0.000 0.428 88 W N 4.298 125.617 121.300 0.033 0.000 2.311 88 W HA 0.257 4.919 4.660 0.003 0.000 0.310 88 W C 0.660 177.160 176.519 -0.031 0.000 1.274 88 W CA -0.381 56.971 57.345 0.012 0.000 1.215 88 W CB 1.089 30.573 29.460 0.041 0.000 1.227 88 W HN 0.886 nan 8.180 nan 0.000 0.523 89 N N 1.198 119.959 118.700 0.101 0.000 2.268 89 N HA -0.137 4.602 4.740 -0.001 0.000 0.204 89 N C 0.359 175.977 175.510 0.180 0.000 1.124 89 N CA 0.059 53.063 53.050 -0.077 0.000 0.838 89 N CB -0.464 37.900 38.487 -0.205 0.000 0.994 89 N HN 0.272 nan 8.380 nan 0.000 0.489 90 N N -0.290 118.529 118.700 0.198 0.000 2.276 90 N HA 0.107 4.847 4.740 -0.001 0.000 0.212 90 N C -0.555 175.038 175.510 0.138 0.000 1.127 90 N CA 0.041 53.178 53.050 0.145 0.000 0.834 90 N CB 0.352 38.899 38.487 0.099 0.000 1.014 90 N HN 0.027 nan 8.380 nan 0.000 0.491 91 K N -0.660 119.870 120.400 0.216 0.000 2.482 91 K HA 0.594 4.914 4.320 -0.001 0.000 0.257 91 K C -1.273 175.445 176.600 0.196 0.000 0.969 91 K CA -0.431 55.961 56.287 0.175 0.000 0.842 91 K CB 2.107 34.708 32.500 0.170 0.000 1.359 91 K HN -0.063 nan 8.250 nan 0.000 0.441 92 T N 2.577 117.182 114.554 0.085 0.000 3.031 92 T HA 0.393 4.742 4.350 -0.001 0.000 0.305 92 T C -2.524 172.165 174.700 -0.017 0.000 0.985 92 T CA -1.243 60.853 62.100 -0.005 0.000 1.008 92 T CB 1.301 70.148 68.868 -0.035 0.000 1.005 92 T HN 0.472 nan 8.240 nan 0.000 0.444 93 P HA 0.196 nan 4.420 nan 0.000 0.271 93 P C -0.495 176.833 177.300 0.046 0.000 1.244 93 P CA -0.503 62.535 63.100 -0.104 0.000 0.793 93 P CB 0.493 32.121 31.700 -0.119 0.000 0.984 94 H N -0.542 118.567 119.070 0.065 0.000 3.004 94 H HA 0.234 4.789 4.556 -0.002 0.000 0.316 94 H C 0.489 176.006 175.328 0.314 0.000 1.014 94 H CA -0.109 56.074 56.048 0.224 0.000 1.454 94 H CB -0.199 29.755 29.762 0.320 0.000 1.472 94 H HN 0.454 nan 8.280 nan 0.000 0.571 95 A N 5.145 128.236 122.820 0.451 0.000 2.366 95 A HA 0.309 4.629 4.320 -0.001 0.000 0.272 95 A C 0.541 178.374 177.584 0.414 0.000 1.135 95 A CA -0.584 51.701 52.037 0.413 0.000 0.804 95 A CB -0.023 19.224 19.000 0.412 0.000 1.064 95 A HN 0.718 nan 8.150 nan 0.000 0.499 96 I N 2.147 122.902 120.570 0.308 0.000 2.496 96 I HA 0.234 4.404 4.170 -0.001 0.000 0.285 96 I C 1.247 177.425 176.117 0.102 0.000 1.080 96 I CA 0.247 61.638 61.300 0.152 0.000 1.404 96 I CB 1.524 39.590 38.000 0.111 0.000 1.403 96 I HN 0.786 nan 8.210 nan 0.000 0.539 97 A N 5.164 127.872 122.820 -0.187 0.000 2.055 97 A HA 0.754 5.073 4.320 -0.001 0.000 0.205 97 A C 0.731 178.160 177.584 -0.259 0.000 1.235 97 A CA 0.659 52.428 52.037 -0.447 0.000 0.822 97 A CB 0.328 18.573 19.000 -1.258 0.000 0.903 97 A HN 0.747 nan 8.150 nan 0.000 0.473 98 A N -1.056 121.641 122.820 -0.204 0.000 2.610 98 A HA 0.708 5.027 4.320 -0.001 0.000 0.291 98 A C -1.392 176.133 177.584 -0.098 0.000 1.086 98 A CA -0.207 51.754 52.037 -0.127 0.000 0.677 98 A CB 0.688 19.606 19.000 -0.137 0.000 1.278 98 A HN 0.772 nan 8.150 nan 0.000 0.414 99 I N 0.625 121.159 120.570 -0.060 0.000 2.802 99 I HA 0.681 4.851 4.170 -0.001 0.000 0.298 99 I C -0.667 175.432 176.117 -0.030 0.000 1.176 99 I CA -0.306 60.967 61.300 -0.045 0.000 1.025 99 I CB 2.333 40.326 38.000 -0.012 0.000 1.243 99 I HN 0.952 nan 8.210 nan 0.000 0.424 100 S N 7.112 122.794 115.700 -0.029 0.000 2.521 100 S HA 0.753 5.223 4.470 -0.001 0.000 0.295 100 S C -0.925 173.671 174.600 -0.008 0.000 1.098 100 S CA -0.868 57.320 58.200 -0.020 0.000 0.999 100 S CB 1.872 65.055 63.200 -0.028 0.000 1.034 100 S HN 0.606 nan 8.310 nan 0.000 0.483 101 M N 2.473 122.073 119.600 0.000 0.000 2.259 101 M HA 0.711 5.191 4.480 -0.001 0.000 0.304 101 M C -0.713 175.589 176.300 0.004 0.000 1.019 101 M CA -0.594 54.712 55.300 0.009 0.000 0.922 101 M CB 2.343 34.953 32.600 0.017 0.000 1.600 101 M HN 0.939 nan 8.290 nan 0.000 0.433 102 A N 3.264 126.087 122.820 0.004 0.000 2.414 102 A HA 0.646 4.965 4.320 -0.001 0.000 0.306 102 A C -0.623 176.964 177.584 0.005 0.000 1.054 102 A CA -0.838 51.200 52.037 0.001 0.000 0.724 102 A CB 1.014 20.012 19.000 -0.004 0.000 1.267 102 A HN 0.977 nan 8.150 nan 0.000 0.418 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.052 53.050 0.004 0.000 0.885 103 N CB 0.000 38.488 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667