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 3hxa_1_C DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMSRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSM 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.316 175.328 -0.020 0.000 0.993 6 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 6 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 7 R N 2.457 123.052 120.500 0.158 0.000 2.537 7 R HA 0.265 4.605 4.340 -0.000 0.000 0.280 7 R C -0.410 176.004 176.300 0.189 0.000 1.058 7 R CA -0.528 55.634 56.100 0.103 0.000 1.057 7 R CB 0.426 30.771 30.300 0.076 0.000 0.973 7 R HN 0.672 nan 8.270 nan 0.000 0.438 8 L N 3.732 125.014 121.223 0.097 0.000 2.490 8 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 8 L C 0.899 177.818 176.870 0.081 0.000 1.201 8 L CA 0.066 54.968 54.840 0.104 0.000 0.869 8 L CB 0.884 42.966 42.059 0.037 0.000 1.123 8 L HN 0.821 nan 8.230 nan 0.000 0.484 9 S N 2.011 117.753 115.700 0.071 0.000 2.645 9 S HA 0.378 4.847 4.470 -0.000 0.000 0.266 9 S C 1.093 175.708 174.600 0.026 0.000 1.258 9 S CA -0.237 57.983 58.200 0.034 0.000 0.990 9 S CB 1.589 64.796 63.200 0.011 0.000 0.967 9 S HN 0.681 nan 8.310 nan 0.000 0.556 10 A N 0.860 123.691 122.820 0.018 0.000 1.940 10 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 10 A C 2.380 179.972 177.584 0.013 0.000 1.176 10 A CA 2.158 54.205 52.037 0.016 0.000 0.631 10 A CB -2.007 17.000 19.000 0.013 0.000 0.814 10 A HN 1.200 nan 8.150 nan 0.000 0.446 11 E N 0.180 120.387 120.200 0.010 0.000 2.072 11 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 11 E C 1.762 178.368 176.600 0.010 0.000 0.985 11 E CA 1.414 57.818 56.400 0.007 0.000 0.801 11 E CB -0.777 28.924 29.700 0.003 0.000 0.750 11 E HN 0.853 nan 8.360 nan 0.000 0.452 12 E N -0.261 119.950 120.200 0.017 0.000 2.110 12 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 12 E C 2.490 179.097 176.600 0.010 0.000 0.988 12 E CA 0.998 57.410 56.400 0.020 0.000 0.804 12 E CB -0.121 29.606 29.700 0.046 0.000 0.745 12 E HN 0.403 nan 8.360 nan 0.000 0.458 13 R N 0.675 121.183 120.500 0.013 0.000 2.096 13 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 13 R C 2.002 178.305 176.300 0.005 0.000 1.127 13 R CA 1.539 57.644 56.100 0.008 0.000 0.968 13 R CB -0.166 30.144 30.300 0.016 0.000 0.861 13 R HN 0.105 nan 8.270 nan 0.000 0.440 14 D N 0.043 120.447 120.400 0.007 0.000 2.219 14 D HA -0.134 4.505 4.640 -0.000 0.000 0.205 14 D C 2.182 178.483 176.300 0.002 0.000 0.970 14 D CA 1.482 55.486 54.000 0.006 0.000 0.851 14 D CB 0.274 41.078 40.800 0.007 0.000 0.943 14 D HN 0.315 nan 8.370 nan 0.000 0.488 15 Q N -0.509 119.291 119.800 -0.000 0.000 2.402 15 Q HA 0.289 4.629 4.340 -0.000 0.000 0.206 15 Q C 2.008 178.002 176.000 -0.010 0.000 0.919 15 Q CA 0.548 56.349 55.803 -0.003 0.000 0.923 15 Q CB -0.293 28.444 28.738 -0.001 0.000 1.048 15 Q HN 0.446 nan 8.270 nan 0.000 0.515 16 L N -1.273 119.941 121.223 -0.015 0.000 2.717 16 L HA 0.265 4.605 4.340 -0.000 0.000 0.239 16 L C 2.198 179.044 176.870 -0.041 0.000 1.086 16 L CA 0.184 55.006 54.840 -0.030 0.000 0.897 16 L CB 0.388 42.423 42.059 -0.040 0.000 1.214 16 L HN 0.234 nan 8.230 nan 0.000 0.508 17 L N 0.120 121.327 121.223 -0.027 0.000 2.162 17 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 17 L C -0.353 176.513 176.870 -0.007 0.000 1.086 17 L CA 0.605 55.430 54.840 -0.025 0.000 0.778 17 L CB -1.318 40.737 42.059 -0.005 0.000 0.928 17 L HN 0.120 nan 8.230 nan 0.000 0.446 18 P HA -0.201 nan 4.420 nan 0.000 0.217 18 P C 1.041 178.348 177.300 0.012 0.000 1.162 18 P CA 1.479 64.584 63.100 0.008 0.000 0.901 18 P CB -0.089 31.614 31.700 0.005 0.000 0.793 19 N N -0.906 117.797 118.700 0.005 0.000 2.149 19 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 19 N C 1.751 177.282 175.510 0.034 0.000 1.019 19 N CA 1.143 54.200 53.050 0.013 0.000 0.857 19 N CB -0.735 37.753 38.487 0.002 0.000 0.997 19 N HN 0.233 nan 8.380 nan 0.000 0.426 20 L N 0.779 122.012 121.223 0.017 0.000 2.095 20 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 20 L C 2.958 179.941 176.870 0.188 0.000 1.080 20 L CA 1.073 55.950 54.840 0.063 0.000 0.759 20 L CB -0.492 41.468 42.059 -0.164 0.000 0.914 20 L HN 0.154 nan 8.230 nan 0.000 0.439 21 R N 0.607 121.169 120.500 0.103 0.000 2.120 21 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 21 R C 2.230 178.558 176.300 0.047 0.000 1.123 21 R CA 1.461 57.610 56.100 0.082 0.000 0.975 21 R CB -1.610 28.716 30.300 0.043 0.000 0.866 21 R HN 0.487 nan 8.270 nan 0.000 0.446 22 A N 0.838 123.685 122.820 0.045 0.000 2.067 22 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 22 A C 2.162 179.756 177.584 0.017 0.000 1.158 22 A CA 1.666 53.716 52.037 0.023 0.000 0.661 22 A CB -0.222 18.791 19.000 0.022 0.000 0.801 22 A HN 1.017 nan 8.150 nan 0.000 0.452 23 V N -4.774 115.173 119.914 0.056 0.000 3.271 23 V HA 0.622 4.742 4.120 -0.000 0.000 0.327 23 V C 1.060 177.106 176.094 -0.081 0.000 1.389 23 V CA 0.524 62.840 62.300 0.026 0.000 1.156 23 V CB -0.643 31.243 31.823 0.105 0.000 1.103 23 V HN 1.239 nan 8.190 nan 0.000 0.453 24 G N -1.000 107.733 108.800 -0.111 0.000 2.211 24 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.201 24 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.201 24 G C -0.334 174.316 174.900 -0.416 0.000 0.997 24 G CA -0.286 44.635 45.100 -0.299 0.000 0.652 24 G HN 0.522 nan 8.290 nan 0.000 0.500 25 W N 1.319 122.471 121.300 -0.247 0.000 2.272 25 W HA 0.668 5.328 4.660 -0.000 0.000 0.318 25 W C 0.372 176.726 176.519 -0.276 0.000 1.255 25 W CA -0.113 57.066 57.345 -0.278 0.000 1.200 25 W CB 0.618 29.996 29.460 -0.137 0.000 1.170 25 W HN 0.177 nan 8.180 nan 0.000 0.549 26 N N 1.177 119.759 118.700 -0.196 0.000 2.284 26 N HA 0.248 4.988 4.740 -0.000 0.000 0.289 26 N C -1.323 174.238 175.510 0.084 0.000 1.179 26 N CA -1.103 51.877 53.050 -0.116 0.000 0.774 26 N CB 1.734 40.086 38.487 -0.226 0.000 1.548 26 N HN 0.355 nan 8.380 nan 0.000 0.473 27 E N 0.847 121.148 120.200 0.167 0.000 2.331 27 E HA 0.225 4.575 4.350 -0.000 0.000 0.272 27 E C -0.360 176.433 176.600 0.321 0.000 1.036 27 E CA -0.350 56.188 56.400 0.229 0.000 0.864 27 E CB 1.279 31.065 29.700 0.144 0.000 1.035 27 E HN 0.269 nan 8.360 nan 0.000 0.408 28 L N 2.103 123.521 121.223 0.324 0.000 2.417 28 L HA 0.173 4.513 4.340 -0.000 0.000 0.268 28 L C 0.805 177.753 176.870 0.130 0.000 1.158 28 L CA -0.076 54.900 54.840 0.227 0.000 0.819 28 L CB 0.550 42.695 42.059 0.143 0.000 1.112 28 L HN 0.682 nan 8.230 nan 0.000 0.458 29 E N 1.212 121.462 120.200 0.082 0.000 2.200 29 E HA 0.469 4.818 4.350 -0.000 0.000 0.283 29 E C 0.831 177.451 176.600 0.033 0.000 1.015 29 E CA -0.073 56.361 56.400 0.057 0.000 0.819 29 E CB 1.157 30.884 29.700 0.045 0.000 1.081 29 E HN 0.907 nan 8.360 nan 0.000 0.397 30 G N 1.463 110.284 108.800 0.035 0.000 2.175 30 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 30 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 30 G C 0.442 175.359 174.900 0.029 0.000 0.982 30 G CA 0.382 45.496 45.100 0.024 0.000 0.641 30 G HN 0.955 nan 8.290 nan 0.000 0.527 31 R N -0.127 120.400 120.500 0.044 0.000 2.579 31 R HA 0.374 4.714 4.340 -0.000 0.000 0.260 31 R C -2.044 174.299 176.300 0.072 0.000 1.103 31 R CA -0.620 55.511 56.100 0.052 0.000 0.942 31 R CB 0.934 31.263 30.300 0.049 0.000 1.251 31 R HN 0.047 nan 8.270 nan 0.000 0.450 32 D N 2.720 123.161 120.400 0.067 0.000 2.470 32 D HA 0.457 5.097 4.640 -0.000 0.000 0.226 32 D C -1.309 175.046 176.300 0.092 0.000 1.196 32 D CA 0.523 54.567 54.000 0.074 0.000 0.979 32 D CB 0.604 41.439 40.800 0.058 0.000 1.059 32 D HN 0.670 nan 8.370 nan 0.000 0.515 33 A N 2.782 125.677 122.820 0.125 0.000 2.608 33 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 33 A C -0.860 176.865 177.584 0.233 0.000 1.066 33 A CA -0.919 51.215 52.037 0.161 0.000 0.676 33 A CB 0.756 19.856 19.000 0.167 0.000 1.277 33 A HN 0.447 nan 8.150 nan 0.000 0.413 34 I N -0.896 119.837 120.570 0.271 0.000 2.648 34 I HA 0.988 5.158 4.170 -0.000 0.000 0.304 34 I C -0.630 175.840 176.117 0.588 0.000 1.009 34 I CA -0.872 60.652 61.300 0.373 0.000 1.114 34 I CB 1.772 39.933 38.000 0.268 0.000 1.293 34 I HN 0.867 nan 8.210 nan 0.000 0.449 35 F N 2.431 122.613 119.950 0.388 0.000 2.631 35 F HA 0.799 5.325 4.527 -0.000 0.000 0.308 35 F C -1.309 174.369 175.800 -0.203 0.000 1.097 35 F CA -0.862 57.262 58.000 0.206 0.000 0.952 35 F CB 1.828 40.930 39.000 0.171 0.000 1.307 35 F HN 0.740 nan 8.300 nan 0.000 0.450 36 K N 1.890 121.828 120.400 -0.771 0.000 2.543 36 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 36 K C -1.571 174.504 176.600 -0.875 0.000 0.934 36 K CA -0.301 55.260 56.287 -1.210 0.000 0.810 36 K CB 2.077 33.304 32.500 -2.122 0.000 1.315 36 K HN 1.163 nan 8.250 nan 0.000 0.433 37 Q N 3.297 122.678 119.800 -0.698 0.000 2.274 37 Q HA 0.469 4.809 4.340 -0.000 0.000 0.256 37 Q C -1.340 174.338 176.000 -0.537 0.000 0.927 37 Q CA -0.157 55.435 55.803 -0.351 0.000 0.939 37 Q CB 0.325 29.014 28.738 -0.081 0.000 1.201 37 Q HN 0.439 nan 8.270 nan 0.000 0.426 38 F N 0.329 120.150 119.950 -0.214 0.000 2.469 38 F HA 0.706 5.233 4.527 -0.000 0.000 0.332 38 F C 0.820 176.360 175.800 -0.433 0.000 1.103 38 F CA -0.114 57.638 58.000 -0.414 0.000 0.979 38 F CB 2.129 40.859 39.000 -0.451 0.000 1.137 38 F HN 0.862 nan 8.300 nan 0.000 0.463 39 H N 2.660 121.441 119.070 -0.482 0.000 2.609 39 H HA 0.779 5.335 4.556 -0.000 0.000 0.344 39 H C -1.738 173.219 175.328 -0.618 0.000 1.040 39 H CA -1.135 54.699 56.048 -0.358 0.000 1.216 39 H CB 1.171 30.823 29.762 -0.182 0.000 1.529 39 H HN 0.574 nan 8.280 nan 0.000 0.519 40 F N 0.791 120.690 119.950 -0.085 0.000 2.613 40 F HA 0.419 4.946 4.527 -0.000 0.000 0.342 40 F C 1.842 177.593 175.800 -0.083 0.000 1.066 40 F CA -0.844 57.090 58.000 -0.109 0.000 1.002 40 F CB 2.094 40.995 39.000 -0.166 0.000 1.319 40 F HN 0.595 nan 8.300 nan 0.000 0.495 41 K N -0.564 119.917 120.400 0.135 0.000 2.097 41 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 41 K C -0.567 176.057 176.600 0.039 0.000 1.050 41 K CA 1.729 58.060 56.287 0.073 0.000 0.938 41 K CB -0.068 32.471 32.500 0.064 0.000 0.718 41 K HN 0.816 nan 8.250 nan 0.000 0.442 42 D N -3.100 117.273 120.400 -0.045 0.000 2.759 42 D HA -0.022 4.618 4.640 -0.000 0.000 0.321 42 D C 0.278 176.345 176.300 -0.390 0.000 1.267 42 D CA -0.744 53.099 54.000 -0.263 0.000 0.933 42 D CB -0.291 40.491 40.800 -0.030 0.000 1.431 42 D HN -0.096 nan 8.370 nan 0.000 0.504 43 F N 0.639 120.157 119.950 -0.720 0.000 2.206 43 F HA -0.026 4.500 4.527 -0.000 0.000 0.298 43 F C 1.807 177.505 175.800 -0.170 0.000 1.090 43 F CA 1.563 59.312 58.000 -0.418 0.000 1.323 43 F CB -0.171 38.686 39.000 -0.239 0.000 1.028 43 F HN 0.432 nan 8.300 nan 0.000 0.492 44 N N 1.003 119.637 118.700 -0.109 0.000 2.069 44 N HA -0.230 4.509 4.740 -0.000 0.000 0.191 44 N C 2.002 177.366 175.510 -0.244 0.000 1.031 44 N CA 1.695 54.661 53.050 -0.140 0.000 0.852 44 N CB -0.182 38.295 38.487 -0.016 0.000 1.018 44 N HN 0.370 nan 8.380 nan 0.000 0.423 45 R N 0.295 120.648 120.500 -0.245 0.000 2.073 45 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 45 R C 2.418 178.322 176.300 -0.660 0.000 1.120 45 R CA 1.185 57.086 56.100 -0.331 0.000 0.967 45 R CB -0.350 29.834 30.300 -0.193 0.000 0.862 45 R HN 0.233 nan 8.270 nan 0.000 0.436 46 A N 0.782 123.188 122.820 -0.689 0.000 1.883 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 46 A C 1.940 179.178 177.584 -0.577 0.000 1.186 46 A CA 1.229 52.795 52.037 -0.785 0.000 0.624 46 A CB -0.603 18.194 19.000 -0.338 0.000 0.822 46 A HN 0.322 nan 8.150 nan 0.000 0.444 47 F N 0.862 120.315 119.950 -0.828 0.000 2.259 47 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 47 F C 2.323 177.858 175.800 -0.442 0.000 1.088 47 F CA 0.919 58.484 58.000 -0.725 0.000 1.358 47 F CB -0.502 37.882 39.000 -1.027 0.000 1.040 47 F HN 0.219 nan 8.300 nan 0.000 0.505 48 G N -0.282 108.311 108.800 -0.345 0.000 2.418 48 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 48 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 48 G C 1.713 176.447 174.900 -0.277 0.000 1.158 48 G CA 0.850 45.796 45.100 -0.257 0.000 0.771 48 G HN 0.472 nan 8.290 nan 0.000 0.545 49 F N 1.113 120.756 119.950 -0.511 0.000 2.069 49 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 49 F C 2.765 178.367 175.800 -0.330 0.000 1.113 49 F CA 1.912 59.647 58.000 -0.441 0.000 1.214 49 F CB -0.104 38.461 39.000 -0.726 0.000 0.978 49 F HN 0.080 nan 8.300 nan 0.000 0.474 50 M N 0.568 119.806 119.600 -0.602 0.000 2.108 50 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 50 M C 2.498 178.495 176.300 -0.505 0.000 1.066 50 M CA 2.016 56.876 55.300 -0.732 0.000 1.107 50 M CB -0.666 31.267 32.600 -1.113 0.000 1.356 50 M HN 0.456 nan 8.290 nan 0.000 0.406 51 S N 0.476 115.807 115.700 -0.615 0.000 2.368 51 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 51 S C 1.935 176.427 174.600 -0.180 0.000 1.030 51 S CA 1.005 58.978 58.200 -0.378 0.000 0.999 51 S CB -0.546 62.464 63.200 -0.318 0.000 0.844 51 S HN 0.463 nan 8.310 nan 0.000 0.459 52 R N 0.491 120.894 120.500 -0.162 0.000 2.092 52 R HA 0.041 4.380 4.340 -0.000 0.000 0.231 52 R C 2.348 178.675 176.300 0.046 0.000 1.119 52 R CA 1.396 57.480 56.100 -0.026 0.000 0.970 52 R CB -0.709 29.590 30.300 -0.002 0.000 0.864 52 R HN 0.380 nan 8.270 nan 0.000 0.440 53 V N 0.921 120.801 119.914 -0.057 0.000 2.427 53 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 53 V C 2.435 178.473 176.094 -0.093 0.000 1.051 53 V CA 1.793 64.072 62.300 -0.034 0.000 1.048 53 V CB -0.588 31.145 31.823 -0.149 0.000 0.666 53 V HN 0.367 nan 8.190 nan 0.000 0.456 54 A N -0.008 122.816 122.820 0.006 0.000 1.902 54 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 54 A C 2.223 179.760 177.584 -0.078 0.000 1.181 54 A CA 1.794 53.838 52.037 0.011 0.000 0.623 54 A CB -0.539 18.505 19.000 0.074 0.000 0.818 54 A HN 0.492 nan 8.150 nan 0.000 0.443 55 L N -1.228 119.944 121.223 -0.085 0.000 2.012 55 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 55 L C 2.888 179.642 176.870 -0.193 0.000 1.073 55 L CA 1.841 56.620 54.840 -0.101 0.000 0.748 55 L CB -0.469 41.550 42.059 -0.067 0.000 0.891 55 L HN 0.439 nan 8.230 nan 0.000 0.431 56 Q N -0.025 119.585 119.800 -0.316 0.000 2.119 56 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 56 Q C 2.166 177.906 176.000 -0.434 0.000 0.972 56 Q CA 1.789 57.268 55.803 -0.541 0.000 0.847 56 Q CB -0.233 27.795 28.738 -1.183 0.000 0.903 56 Q HN 0.445 nan 8.270 nan 0.000 0.433 57 A N 0.352 122.934 122.820 -0.397 0.000 1.940 57 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 57 A C 1.946 179.229 177.584 -0.501 0.000 1.176 57 A CA 1.694 53.421 52.037 -0.518 0.000 0.631 57 A CB -0.490 18.170 19.000 -0.566 0.000 0.814 57 A HN 0.340 nan 8.150 nan 0.000 0.446 58 E N -0.421 119.621 120.200 -0.263 0.000 2.158 58 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 58 E C 1.959 178.488 176.600 -0.118 0.000 0.982 58 E CA 1.052 57.385 56.400 -0.111 0.000 0.823 58 E CB -0.211 29.474 29.700 -0.025 0.000 0.766 58 E HN 0.745 nan 8.360 nan 0.000 0.468 59 K N 0.693 120.995 120.400 -0.163 0.000 2.097 59 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 59 K C 1.915 178.429 176.600 -0.144 0.000 1.050 59 K CA 0.768 56.969 56.287 -0.144 0.000 0.938 59 K CB 0.094 32.486 32.500 -0.179 0.000 0.718 59 K HN 0.076 nan 8.250 nan 0.000 0.442 60 L N -0.016 121.093 121.223 -0.190 0.000 2.554 60 L HA 0.068 4.407 4.340 -0.000 0.000 0.225 60 L C 0.125 176.929 176.870 -0.111 0.000 1.104 60 L CA 0.018 54.764 54.840 -0.157 0.000 0.866 60 L CB -0.021 41.925 42.059 -0.188 0.000 1.047 60 L HN 0.244 nan 8.230 nan 0.000 0.468 61 D N 0.626 120.947 120.400 -0.132 0.000 2.699 61 D HA -0.277 4.363 4.640 -0.000 0.000 0.239 61 D C -0.258 176.050 176.300 0.014 0.000 1.136 61 D CA 0.786 54.769 54.000 -0.027 0.000 0.668 61 D CB -1.078 39.744 40.800 0.037 0.000 1.060 61 D HN 0.485 nan 8.370 nan 0.000 0.429 62 H N -0.108 118.751 119.070 -0.351 0.000 2.934 62 H HA 0.534 5.090 4.556 -0.000 0.000 0.340 62 H C -1.069 173.970 175.328 -0.481 0.000 1.008 62 H CA -0.606 55.303 56.048 -0.231 0.000 1.317 62 H CB 0.761 30.409 29.762 -0.189 0.000 1.670 62 H HN 0.157 nan 8.280 nan 0.000 0.516 63 H N 4.548 123.318 119.070 -0.500 0.000 2.524 63 H HA 0.388 4.944 4.556 -0.000 0.000 0.353 63 H C -2.211 172.804 175.328 -0.522 0.000 1.136 63 H CA -1.898 53.883 56.048 -0.444 0.000 1.193 63 H CB 1.271 30.856 29.762 -0.296 0.000 1.558 63 H HN 0.501 nan 8.280 nan 0.000 0.515 64 P HA 0.152 nan 4.420 nan 0.000 0.279 64 P C -0.755 176.292 177.300 -0.421 0.000 1.252 64 P CA -0.613 62.180 63.100 -0.511 0.000 0.811 64 P CB 1.438 32.650 31.700 -0.813 0.000 1.035 65 E N 1.627 121.762 120.200 -0.109 0.000 2.055 65 E HA 0.282 4.632 4.350 -0.000 0.000 0.274 65 E C -0.880 175.907 176.600 0.312 0.000 0.949 65 E CA -0.429 56.023 56.400 0.086 0.000 0.775 65 E CB 0.441 30.223 29.700 0.136 0.000 1.097 65 E HN 0.390 nan 8.360 nan 0.000 0.404 66 W N 3.437 124.881 121.300 0.239 0.000 2.950 66 W HA 0.587 5.247 4.660 -0.000 0.000 0.340 66 W C -1.709 175.022 176.519 0.354 0.000 1.139 66 W CA -2.053 55.481 57.345 0.316 0.000 1.188 66 W CB -0.101 29.522 29.460 0.271 0.000 1.426 66 W HN 0.243 nan 8.180 nan 0.000 0.531 67 F N 3.805 124.019 119.950 0.439 0.000 2.482 67 F HA 0.534 5.061 4.527 -0.000 0.000 0.331 67 F C -0.738 175.192 175.800 0.216 0.000 1.115 67 F CA -1.088 57.064 58.000 0.252 0.000 0.955 67 F CB 1.317 40.427 39.000 0.184 0.000 1.136 67 F HN 0.534 nan 8.300 nan 0.000 0.452 68 N N 5.173 123.523 118.700 -0.583 0.000 2.249 68 N HA 0.613 5.353 4.740 -0.000 0.000 0.296 68 N C -2.376 172.788 175.510 -0.576 0.000 1.051 68 N CA -0.421 52.376 53.050 -0.422 0.000 0.815 68 N CB 2.422 40.813 38.487 -0.160 0.000 1.487 68 N HN 0.480 nan 8.380 nan 0.000 0.475 69 V N 5.156 124.887 119.914 -0.305 0.000 2.509 69 V HA 0.249 4.369 4.120 -0.000 0.000 0.289 69 V C -0.029 176.151 176.094 0.143 0.000 1.026 69 V CA -0.431 61.797 62.300 -0.120 0.000 0.872 69 V CB 0.278 32.047 31.823 -0.090 0.000 1.017 69 V HN 0.923 nan 8.190 nan 0.000 0.436 70 Y N 5.174 125.504 120.300 0.050 0.000 2.817 70 Y HA -0.460 4.090 4.550 -0.000 0.000 0.471 70 Y C 1.778 177.860 175.900 0.302 0.000 1.142 70 Y CA 2.639 60.835 58.100 0.159 0.000 2.725 70 Y CB -0.677 37.819 38.460 0.059 0.000 1.169 70 Y HN 0.810 nan 8.280 nan 0.000 0.619 71 N N 1.894 120.493 118.700 -0.168 0.000 2.398 71 N HA 0.178 4.918 4.740 -0.000 0.000 0.188 71 N C -0.052 175.545 175.510 0.145 0.000 1.122 71 N CA 1.065 54.038 53.050 -0.129 0.000 0.866 71 N CB -0.213 38.176 38.487 -0.163 0.000 0.970 71 N HN 0.788 nan 8.380 nan 0.000 0.462 72 K N 0.515 121.012 120.400 0.162 0.000 2.182 72 K HA 0.678 4.997 4.320 -0.000 0.000 0.262 72 K C -0.907 175.819 176.600 0.210 0.000 0.957 72 K CA -0.736 55.662 56.287 0.186 0.000 0.842 72 K CB 1.765 34.370 32.500 0.175 0.000 1.099 72 K HN 0.064 nan 8.250 nan 0.000 0.438 73 V N 3.793 123.893 119.914 0.309 0.000 2.482 73 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 73 V C -0.879 175.522 176.094 0.512 0.000 1.026 73 V CA -0.968 61.563 62.300 0.385 0.000 0.856 73 V CB 1.258 33.374 31.823 0.487 0.000 1.001 73 V HN 0.975 nan 8.190 nan 0.000 0.424 74 H N 6.075 125.415 119.070 0.451 0.000 2.504 74 H HA 0.610 5.166 4.556 -0.000 0.000 0.322 74 H C -1.166 174.486 175.328 0.540 0.000 1.055 74 H CA -0.501 55.824 56.048 0.462 0.000 1.231 74 H CB 1.383 31.409 29.762 0.440 0.000 1.417 74 H HN 0.578 nan 8.280 nan 0.000 0.472 75 I N 4.503 125.339 120.570 0.443 0.000 2.404 75 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 75 I C -0.000 176.418 176.117 0.502 0.000 0.992 75 I CA -0.570 61.067 61.300 0.561 0.000 1.149 75 I CB 2.065 40.453 38.000 0.647 0.000 1.315 75 I HN 0.456 nan 8.210 nan 0.000 0.446 76 T N 6.984 121.840 114.554 0.504 0.000 2.824 76 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 76 T C -0.427 174.467 174.700 0.323 0.000 0.993 76 T CA -0.504 61.871 62.100 0.459 0.000 0.967 76 T CB 1.387 70.481 68.868 0.376 0.000 0.960 76 T HN 0.279 nan 8.240 nan 0.000 0.441 77 L N 3.196 124.610 121.223 0.318 0.000 2.362 77 L HA 0.820 5.160 4.340 -0.000 0.000 0.275 77 L C -0.084 176.877 176.870 0.151 0.000 0.998 77 L CA -0.698 54.250 54.840 0.180 0.000 0.820 77 L CB 1.898 44.038 42.059 0.135 0.000 1.270 77 L HN 0.852 nan 8.230 nan 0.000 0.415 78 S N 0.396 116.168 115.700 0.120 0.000 2.578 78 S HA 0.520 4.990 4.470 -0.000 0.000 0.272 78 S C -0.956 173.733 174.600 0.148 0.000 1.145 78 S CA -0.803 57.469 58.200 0.120 0.000 0.835 78 S CB 1.979 65.238 63.200 0.098 0.000 1.104 78 S HN 0.377 nan 8.310 nan 0.000 0.458 79 T N 1.677 116.318 114.554 0.145 0.000 2.788 79 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 79 T C 1.496 176.252 174.700 0.093 0.000 1.009 79 T CA 0.107 62.315 62.100 0.180 0.000 0.949 79 T CB 0.493 69.425 68.868 0.106 0.000 0.946 79 T HN 0.977 nan 8.240 nan 0.000 0.453 80 H N 2.023 121.140 119.070 0.080 0.000 2.319 80 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 80 H C 2.350 177.703 175.328 0.042 0.000 1.092 80 H CA 2.448 58.525 56.048 0.048 0.000 1.302 80 H CB -0.985 28.797 29.762 0.034 0.000 1.373 80 H HN 0.815 nan 8.280 nan 0.000 0.497 81 E N 0.238 120.465 120.200 0.044 0.000 2.086 81 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 81 E C 2.424 179.041 176.600 0.028 0.000 1.012 81 E CA 2.272 58.691 56.400 0.031 0.000 0.812 81 E CB -1.571 28.145 29.700 0.027 0.000 0.743 81 E HN 1.357 nan 8.360 nan 0.000 0.453 82 C N -2.458 116.859 119.300 0.029 0.000 2.778 82 C HA 0.847 5.307 4.460 -0.000 0.000 0.294 82 C C 1.657 176.667 174.990 0.034 0.000 1.331 82 C CA -0.421 58.616 59.018 0.031 0.000 1.741 82 C CB -1.002 26.755 27.740 0.028 0.000 2.106 82 C HN 1.595 nan 8.230 nan 0.000 0.603 83 A N -0.146 122.695 122.820 0.036 0.000 2.511 83 A HA 0.314 4.634 4.320 -0.000 0.000 0.297 83 A C 0.948 178.556 177.584 0.041 0.000 1.476 83 A CA 1.541 53.600 52.037 0.037 0.000 0.757 83 A CB -1.604 17.415 19.000 0.031 0.000 1.072 83 A HN 2.581 nan 8.150 nan 0.000 0.413 84 G N -1.955 106.872 108.800 0.046 0.000 2.327 84 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 84 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 84 G C -0.645 174.282 174.900 0.044 0.000 1.290 84 G CA -0.586 44.543 45.100 0.048 0.000 0.857 84 G HN 0.947 nan 8.290 nan 0.000 0.520 85 L N 1.361 122.607 121.223 0.039 0.000 2.453 85 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 85 L C 1.057 177.912 176.870 -0.024 0.000 1.182 85 L CA 0.216 55.066 54.840 0.017 0.000 0.858 85 L CB 1.013 43.083 42.059 0.018 0.000 1.120 85 L HN 0.853 nan 8.230 nan 0.000 0.474 86 S N 0.240 115.893 115.700 -0.078 0.000 2.732 86 S HA 0.510 4.980 4.470 -0.000 0.000 0.293 86 S C 0.607 175.087 174.600 -0.200 0.000 1.159 86 S CA -0.127 57.972 58.200 -0.169 0.000 0.847 86 S CB 1.585 64.655 63.200 -0.218 0.000 1.169 86 S HN 0.577 nan 8.310 nan 0.000 0.501 87 E N 0.419 120.466 120.200 -0.254 0.000 2.265 87 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 87 E C 1.868 178.324 176.600 -0.240 0.000 0.996 87 E CA 1.483 57.758 56.400 -0.208 0.000 0.832 87 E CB -0.814 28.769 29.700 -0.195 0.000 0.756 87 E HN 0.695 nan 8.360 nan 0.000 0.491 88 R N 0.255 120.547 120.500 -0.347 0.000 2.120 88 R HA -0.074 4.265 4.340 -0.000 0.000 0.234 88 R C 1.886 177.930 176.300 -0.428 0.000 1.123 88 R CA 1.445 57.234 56.100 -0.519 0.000 0.975 88 R CB -0.017 29.698 30.300 -0.976 0.000 0.866 88 R HN 0.443 nan 8.270 nan 0.000 0.446 89 D N 0.509 120.747 120.400 -0.270 0.000 2.149 89 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 89 D C 1.939 178.147 176.300 -0.153 0.000 0.972 89 D CA 0.850 54.806 54.000 -0.073 0.000 0.835 89 D CB 0.072 40.866 40.800 -0.010 0.000 0.966 89 D HN 0.091 nan 8.370 nan 0.000 0.476 90 I N 1.893 122.361 120.570 -0.169 0.000 2.252 90 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 90 I C 1.946 177.970 176.117 -0.154 0.000 1.102 90 I CA 0.926 62.118 61.300 -0.180 0.000 1.385 90 I CB -1.087 36.831 38.000 -0.137 0.000 1.064 90 I HN -0.020 nan 8.210 nan 0.000 0.414 91 N N 1.003 119.626 118.700 -0.128 0.000 2.084 91 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 91 N C 1.926 177.412 175.510 -0.040 0.000 1.030 91 N CA 1.009 54.009 53.050 -0.083 0.000 0.849 91 N CB -0.579 37.847 38.487 -0.103 0.000 1.012 91 N HN 0.212 nan 8.380 nan 0.000 0.423 92 L N 1.325 122.516 121.223 -0.054 0.000 2.046 92 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 92 L C 2.115 179.001 176.870 0.027 0.000 1.077 92 L CA 1.435 56.274 54.840 -0.002 0.000 0.747 92 L CB -0.988 41.083 42.059 0.020 0.000 0.896 92 L HN 0.132 nan 8.230 nan 0.000 0.432 93 A N -1.624 121.120 122.820 -0.126 0.000 1.933 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 93 A C 2.386 179.921 177.584 -0.081 0.000 1.175 93 A CA 1.945 53.806 52.037 -0.293 0.000 0.628 93 A CB -0.860 17.614 19.000 -0.877 0.000 0.814 93 A HN 0.524 nan 8.150 nan 0.000 0.444 94 S N -1.335 114.330 115.700 -0.058 0.000 2.383 94 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 94 S C 1.633 176.290 174.600 0.094 0.000 1.026 94 S CA 1.336 59.545 58.200 0.016 0.000 0.981 94 S CB -0.455 62.744 63.200 -0.001 0.000 0.818 94 S HN 0.645 nan 8.310 nan 0.000 0.472 95 F N 2.087 122.033 119.950 -0.008 0.000 2.146 95 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 95 F C 1.813 177.646 175.800 0.054 0.000 1.096 95 F CA 0.977 58.980 58.000 0.005 0.000 1.275 95 F CB -0.269 38.707 39.000 -0.039 0.000 1.008 95 F HN 0.088 nan 8.300 nan 0.000 0.480 96 I N 0.223 120.937 120.570 0.239 0.000 2.208 96 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 96 I C 2.333 178.614 176.117 0.272 0.000 1.097 96 I CA 1.203 62.650 61.300 0.245 0.000 1.363 96 I CB -0.484 37.759 38.000 0.404 0.000 1.051 96 I HN 0.133 nan 8.210 nan 0.000 0.413 97 E N 0.611 120.997 120.200 0.311 0.000 2.077 97 E HA -0.274 4.075 4.350 -0.000 0.000 0.193 97 E C 2.462 179.143 176.600 0.134 0.000 0.989 97 E CA 1.835 58.425 56.400 0.317 0.000 0.800 97 E CB -0.477 29.397 29.700 0.291 0.000 0.746 97 E HN 0.657 nan 8.360 nan 0.000 0.452 98 Q N 0.707 120.500 119.800 -0.011 0.000 2.135 98 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 98 Q C 2.468 178.396 176.000 -0.120 0.000 0.981 98 Q CA 1.853 57.593 55.803 -0.106 0.000 0.856 98 Q CB -1.038 27.559 28.738 -0.235 0.000 0.902 98 Q HN 0.223 nan 8.270 nan 0.000 0.425 99 V N 0.557 120.373 119.914 -0.164 0.000 2.379 99 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 99 V C 2.851 179.037 176.094 0.152 0.000 1.044 99 V CA 1.492 63.764 62.300 -0.047 0.000 1.036 99 V CB -1.011 30.781 31.823 -0.052 0.000 0.664 99 V HN 0.732 nan 8.190 nan 0.000 0.453 100 A N 0.954 123.911 122.820 0.228 0.000 1.933 100 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 100 A C 2.330 179.990 177.584 0.126 0.000 1.175 100 A CA 2.123 54.260 52.037 0.167 0.000 0.628 100 A CB -0.806 18.287 19.000 0.154 0.000 0.814 100 A HN 0.696 nan 8.150 nan 0.000 0.444 101 V N -2.791 117.182 119.914 0.098 0.000 3.078 101 V HA -0.090 4.029 4.120 -0.000 0.000 0.265 101 V C 1.857 177.978 176.094 0.044 0.000 1.122 101 V CA 2.264 64.599 62.300 0.058 0.000 1.141 101 V CB -0.703 31.146 31.823 0.044 0.000 0.735 101 V HN 0.345 nan 8.190 nan 0.000 0.498 102 S N -0.003 115.728 115.700 0.052 0.000 2.439 102 S HA 0.282 4.751 4.470 -0.000 0.000 0.224 102 S C 1.136 175.768 174.600 0.053 0.000 1.029 102 S CA 0.477 58.699 58.200 0.036 0.000 0.946 102 S CB -0.206 63.005 63.200 0.017 0.000 0.797 102 S HN 0.448 nan 8.310 nan 0.000 0.504 103 M N 0.000 119.660 119.600 0.100 0.000 2.572 103 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 103 M CA 0.000 55.379 55.300 0.131 0.000 0.988 103 M CB 0.000 32.750 32.600 0.250 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411