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 1xe0_1_F DATA FIRST_RESID 14 DATA SEQUENCE GSQNFLFGCE LKADKKEYSF KVEXDENEHQ LSLRTVSLGA SAKDELHVVE DATA SEQUENCE AEGINYEGKT IKIALASLKP SVQPTVSLGG FEITPPVILR LKSGSGPVYV DATA SEQUENCE SGQHLVALE 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.895 174.900 -0.009 0.000 0.946 14 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 15 S N 0.049 115.738 115.700 -0.018 0.000 2.541 15 S HA 0.755 5.226 4.470 0.000 0.000 0.280 15 S C -1.067 173.501 174.600 -0.053 0.000 1.112 15 S CA -0.480 57.704 58.200 -0.026 0.000 0.925 15 S CB 1.824 65.009 63.200 -0.024 0.000 1.067 15 S HN 0.355 nan 8.310 nan 0.000 0.479 16 Q N 1.770 121.531 119.800 -0.064 0.000 2.456 16 Q HA 0.559 4.899 4.340 0.000 0.000 0.284 16 Q C -1.450 174.434 176.000 -0.192 0.000 1.061 16 Q CA -1.095 54.602 55.803 -0.176 0.000 0.799 16 Q CB 1.907 30.539 28.738 -0.178 0.000 1.445 16 Q HN 0.484 nan 8.270 nan 0.000 0.411 17 N N 1.051 119.501 118.700 -0.418 0.000 2.533 17 N HA 0.432 5.172 4.740 0.000 0.000 0.289 17 N C -2.107 173.132 175.510 -0.453 0.000 1.103 17 N CA -0.235 52.663 53.050 -0.253 0.000 0.877 17 N CB 0.829 39.226 38.487 -0.151 0.000 1.419 17 N HN 0.435 nan 8.380 nan 0.000 0.517 18 F N 1.673 121.661 119.950 0.063 0.000 2.538 18 F HA 0.530 5.058 4.527 0.000 0.000 0.325 18 F C 0.734 176.613 175.800 0.132 0.000 1.066 18 F CA -0.947 57.098 58.000 0.074 0.000 0.946 18 F CB 1.410 40.441 39.000 0.051 0.000 1.199 18 F HN 0.105 nan 8.300 nan 0.000 0.473 19 L N 2.224 123.620 121.223 0.289 0.000 2.483 19 L HA 0.143 4.484 4.340 0.000 0.000 0.276 19 L C -0.752 176.298 176.870 0.300 0.000 1.213 19 L CA 0.234 55.206 54.840 0.221 0.000 0.843 19 L CB 0.510 42.646 42.059 0.128 0.000 1.107 19 L HN 0.553 nan 8.230 nan 0.000 0.487 20 F N 1.514 121.525 119.950 0.101 0.000 2.569 20 F HA 0.749 5.277 4.527 0.001 0.000 0.312 20 F C -0.181 175.615 175.800 -0.007 0.000 1.109 20 F CA -0.367 57.674 58.000 0.068 0.000 0.919 20 F CB 2.031 41.059 39.000 0.047 0.000 1.211 20 F HN 0.363 nan 8.300 nan 0.000 0.446 21 G N 2.327 110.303 108.800 -1.372 0.000 2.698 21 G HA2 0.615 4.576 3.960 0.000 0.000 0.293 21 G HA3 0.615 4.576 3.960 0.000 0.000 0.293 21 G C -1.902 172.292 174.900 -1.176 0.000 1.437 21 G CA -0.430 44.054 45.100 -1.026 0.000 0.852 21 G HN 1.386 nan 8.290 nan 0.000 0.499 22 C N -0.558 118.343 119.300 -0.666 0.000 3.288 22 C HA 0.901 5.361 4.460 0.000 0.000 0.318 22 C C -0.840 174.025 174.990 -0.208 0.000 1.356 22 C CA -1.019 57.717 59.018 -0.470 0.000 1.359 22 C CB 1.440 28.765 27.740 -0.691 0.000 1.688 22 C HN 1.017 nan 8.230 nan 0.000 0.467 23 E N 0.965 121.058 120.200 -0.178 0.000 2.199 23 E HA 0.746 5.096 4.350 0.000 0.000 0.269 23 E C -1.594 174.875 176.600 -0.218 0.000 0.899 23 E CA -0.588 55.598 56.400 -0.357 0.000 0.772 23 E CB 1.382 30.897 29.700 -0.308 0.000 1.155 23 E HN 0.751 nan 8.360 nan 0.000 0.408 24 L N 4.914 125.975 121.223 -0.269 0.000 2.356 24 L HA 0.591 4.931 4.340 0.000 0.000 0.277 24 L C -0.242 176.550 176.870 -0.131 0.000 0.996 24 L CA -0.671 54.098 54.840 -0.118 0.000 0.822 24 L CB 1.456 43.481 42.059 -0.056 0.000 1.256 24 L HN 0.609 nan 8.230 nan 0.000 0.413 25 K N 1.244 121.605 120.400 -0.065 0.000 2.499 25 K HA 0.698 5.019 4.320 0.000 0.000 0.284 25 K C 0.282 176.876 176.600 -0.010 0.000 1.039 25 K CA -0.429 55.834 56.287 -0.039 0.000 0.873 25 K CB 1.302 33.771 32.500 -0.051 0.000 1.545 25 K HN 0.265 nan 8.250 nan 0.000 0.402 26 A N 0.558 123.379 122.820 0.002 0.000 1.940 26 A HA -0.190 4.130 4.320 0.000 0.000 0.219 26 A C 1.205 178.790 177.584 0.002 0.000 1.176 26 A CA 2.310 54.349 52.037 0.004 0.000 0.631 26 A CB -1.162 17.843 19.000 0.009 0.000 0.814 26 A HN 0.819 nan 8.150 nan 0.000 0.446 27 D N -2.022 118.379 120.400 0.002 0.000 2.339 27 D HA 0.167 4.807 4.640 0.000 0.000 0.217 27 D C 0.533 176.834 176.300 0.002 0.000 1.050 27 D CA 0.378 54.379 54.000 0.002 0.000 0.856 27 D CB 0.067 40.870 40.800 0.004 0.000 0.922 27 D HN 0.359 nan 8.370 nan 0.000 0.518 28 K N 0.518 120.919 120.400 0.001 0.000 2.897 28 K HA 0.174 4.495 4.320 0.000 0.000 0.243 28 K C -0.060 176.544 176.600 0.008 0.000 1.189 28 K CA -0.332 55.959 56.287 0.006 0.000 1.032 28 K CB 0.477 32.984 32.500 0.011 0.000 1.302 28 K HN -0.223 nan 8.250 nan 0.000 0.568 29 K N 0.644 121.050 120.400 0.009 0.000 2.365 29 K HA 0.034 4.354 4.320 0.000 0.000 0.197 29 K C -0.239 176.379 176.600 0.029 0.000 1.042 29 K CA 0.739 57.034 56.287 0.013 0.000 0.987 29 K CB 0.383 32.888 32.500 0.008 0.000 0.779 29 K HN 0.424 nan 8.250 nan 0.000 0.484 30 E N -0.261 119.962 120.200 0.038 0.000 2.256 30 E HA 0.253 4.603 4.350 0.000 0.000 0.267 30 E C -1.698 174.966 176.600 0.107 0.000 0.892 30 E CA -0.881 55.554 56.400 0.059 0.000 0.775 30 E CB 1.887 31.601 29.700 0.023 0.000 1.207 30 E HN -0.041 nan 8.360 nan 0.000 0.420 31 Y N 0.935 121.260 120.300 0.042 0.000 2.361 31 Y HA 0.309 4.859 4.550 0.000 0.000 0.337 31 Y C -0.893 175.065 175.900 0.097 0.000 0.965 31 Y CA -0.637 57.511 58.100 0.081 0.000 1.091 31 Y CB 1.885 40.421 38.460 0.127 0.000 1.182 31 Y HN 0.439 nan 8.280 nan 0.000 0.450 32 S N 7.352 122.771 115.700 -0.468 0.000 2.448 32 S HA 0.351 4.822 4.470 0.000 0.000 0.320 32 S C -1.210 173.280 174.600 -0.183 0.000 1.071 32 S CA -0.478 57.595 58.200 -0.212 0.000 1.113 32 S CB -0.242 62.846 63.200 -0.186 0.000 0.972 32 S HN 0.550 nan 8.310 nan 0.000 0.465 33 F N 5.549 125.502 119.950 0.004 0.000 2.413 33 F HA 0.581 5.108 4.527 0.000 0.000 0.359 33 F C 0.102 175.868 175.800 -0.057 0.000 1.122 33 F CA -0.108 57.927 58.000 0.058 0.000 1.160 33 F CB 0.377 39.388 39.000 0.018 0.000 1.146 33 F HN 0.610 nan 8.300 nan 0.000 0.514 34 K N 4.222 124.247 120.400 -0.625 0.000 2.482 34 K HA 0.753 5.073 4.320 0.000 0.000 0.257 34 K C -2.001 174.217 176.600 -0.636 0.000 0.969 34 K CA -1.011 54.976 56.287 -0.500 0.000 0.842 34 K CB 2.339 34.682 32.500 -0.262 0.000 1.359 34 K HN 0.412 nan 8.250 nan 0.000 0.441 35 V N 1.911 121.543 119.914 -0.471 0.000 2.656 35 V HA 0.488 4.608 4.120 0.000 0.000 0.307 35 V C -1.182 174.734 176.094 -0.297 0.000 1.051 35 V CA -0.237 61.795 62.300 -0.447 0.000 0.893 35 V CB 1.786 33.232 31.823 -0.628 0.000 0.999 35 V HN 0.901 nan 8.190 nan 0.000 0.426 39 E N 0.904 121.165 120.200 0.103 0.000 2.222 39 E HA 0.191 4.542 4.350 0.000 0.000 0.312 39 E C 0.245 176.912 176.600 0.113 0.000 1.263 39 E CA -0.045 56.419 56.400 0.107 0.000 1.356 39 E CB 0.070 29.810 29.700 0.066 0.000 1.180 39 E HN 0.214 nan 8.360 nan 0.000 0.494 40 N N 1.169 119.972 118.700 0.173 0.000 2.592 40 N HA 0.138 4.878 4.740 0.000 0.000 0.292 40 N C -0.458 175.155 175.510 0.170 0.000 1.260 40 N CA -0.685 52.431 53.050 0.110 0.000 0.910 40 N CB 0.946 39.451 38.487 0.030 0.000 1.257 40 N HN 0.298 nan 8.380 nan 0.000 0.569 41 E N 0.910 121.148 120.200 0.064 0.000 2.167 41 E HA 0.115 4.465 4.350 0.000 0.000 0.284 41 E C -0.964 175.667 176.600 0.051 0.000 1.016 41 E CA -0.259 56.202 56.400 0.102 0.000 0.817 41 E CB 0.287 30.025 29.700 0.063 0.000 1.080 41 E HN 0.428 nan 8.360 nan 0.000 0.397 42 H N 3.682 122.835 119.070 0.138 0.000 2.524 42 H HA 0.318 4.874 4.556 0.000 0.000 0.353 42 H C -0.481 174.937 175.328 0.150 0.000 1.136 42 H CA -0.976 55.198 56.048 0.209 0.000 1.193 42 H CB 1.764 31.679 29.762 0.254 0.000 1.558 42 H HN 0.512 nan 8.280 nan 0.000 0.515 43 Q N 1.972 121.914 119.800 0.235 0.000 2.397 43 Q HA 0.242 4.582 4.340 0.000 0.000 0.275 43 Q C -0.931 175.017 176.000 -0.087 0.000 1.090 43 Q CA -1.175 54.675 55.803 0.079 0.000 0.809 43 Q CB 3.474 32.244 28.738 0.054 0.000 1.362 43 Q HN 0.388 nan 8.270 nan 0.000 0.431 44 L N 1.192 122.195 121.223 -0.367 0.000 2.257 44 L HA 0.395 4.735 4.340 0.000 0.000 0.290 44 L C -0.480 176.174 176.870 -0.361 0.000 1.044 44 L CA 0.247 54.673 54.840 -0.690 0.000 0.810 44 L CB 1.417 42.678 42.059 -1.329 0.000 1.193 44 L HN 0.503 nan 8.230 nan 0.000 0.425 45 S N 5.972 121.538 115.700 -0.222 0.000 2.448 45 S HA 0.580 5.051 4.470 0.000 0.000 0.320 45 S C -0.464 174.083 174.600 -0.088 0.000 1.071 45 S CA -0.694 57.450 58.200 -0.093 0.000 1.113 45 S CB 0.069 63.264 63.200 -0.009 0.000 0.972 45 S HN 0.591 nan 8.310 nan 0.000 0.465 46 L N 5.824 127.002 121.223 -0.075 0.000 2.305 46 L HA 0.539 4.879 4.340 0.000 0.000 0.281 46 L C 1.524 178.424 176.870 0.050 0.000 1.085 46 L CA -0.709 54.110 54.840 -0.036 0.000 0.813 46 L CB 0.731 42.734 42.059 -0.093 0.000 1.157 46 L HN 0.597 nan 8.230 nan 0.000 0.436 47 R N 0.918 121.453 120.500 0.058 0.000 2.119 47 R HA 0.195 4.535 4.340 0.000 0.000 0.202 47 R C 0.431 176.766 176.300 0.059 0.000 1.114 47 R CA 0.840 56.977 56.100 0.061 0.000 1.089 47 R CB 0.558 30.893 30.300 0.058 0.000 1.000 47 R HN 0.792 nan 8.270 nan 0.000 0.487 48 T N -1.581 113.008 114.554 0.059 0.000 2.903 48 T HA 0.632 4.982 4.350 0.000 0.000 0.299 48 T C -0.558 174.178 174.700 0.060 0.000 1.093 48 T CA -0.712 61.420 62.100 0.054 0.000 1.002 48 T CB 2.459 71.352 68.868 0.040 0.000 1.127 48 T HN -0.175 nan 8.240 nan 0.000 0.488 49 V N 2.482 122.430 119.914 0.057 0.000 2.540 49 V HA 0.845 4.965 4.120 0.000 0.000 0.302 49 V C -0.167 175.961 176.094 0.057 0.000 1.035 49 V CA -0.653 61.683 62.300 0.060 0.000 0.873 49 V CB 1.573 33.427 31.823 0.051 0.000 0.992 49 V HN 1.328 nan 8.190 nan 0.000 0.428 50 S N 4.529 120.277 115.700 0.080 0.000 2.556 50 S HA 0.779 5.250 4.470 0.000 0.000 0.271 50 S C -1.224 173.437 174.600 0.102 0.000 1.135 50 S CA -0.893 57.348 58.200 0.068 0.000 0.858 50 S CB 1.621 64.852 63.200 0.050 0.000 1.114 50 S HN 0.479 nan 8.310 nan 0.000 0.468 51 L N 2.235 123.475 121.223 0.028 0.000 2.307 51 L HA 0.626 4.967 4.340 0.000 0.000 0.282 51 L C 1.207 178.113 176.870 0.061 0.000 1.051 51 L CA -0.702 54.126 54.840 -0.019 0.000 0.804 51 L CB 1.070 43.033 42.059 -0.160 0.000 1.197 51 L HN 1.040 nan 8.230 nan 0.000 0.431 52 G N 1.034 109.932 108.800 0.163 0.000 2.634 52 G HA2 0.320 4.280 3.960 0.000 0.000 0.255 52 G HA3 0.320 4.280 3.960 0.000 0.000 0.255 52 G C 0.933 175.864 174.900 0.051 0.000 1.205 52 G CA 0.178 45.378 45.100 0.167 0.000 0.884 52 G HN 0.849 nan 8.290 nan 0.000 0.549 53 A N 0.072 122.907 122.820 0.024 0.000 1.940 53 A HA -0.058 4.262 4.320 0.000 0.000 0.219 53 A C 2.486 180.081 177.584 0.017 0.000 1.176 53 A CA 2.479 54.520 52.037 0.006 0.000 0.631 53 A CB -0.509 18.486 19.000 -0.007 0.000 0.814 53 A HN 1.227 nan 8.150 nan 0.000 0.446 54 S N -0.684 115.036 115.700 0.035 0.000 2.575 54 S HA 0.545 5.015 4.470 0.000 0.000 0.215 54 S C 0.876 175.505 174.600 0.049 0.000 0.966 54 S CA 0.248 58.471 58.200 0.039 0.000 0.911 54 S CB -0.618 62.608 63.200 0.044 0.000 0.780 54 S HN 0.880 nan 8.310 nan 0.000 0.514 55 A N 2.145 124.991 122.820 0.043 0.000 2.531 55 A HA 0.371 4.691 4.320 0.000 0.000 0.236 55 A C 0.502 178.143 177.584 0.095 0.000 1.062 55 A CA -0.187 51.885 52.037 0.058 0.000 0.760 55 A CB 0.005 18.950 19.000 -0.091 0.000 0.995 55 A HN 0.316 nan 8.150 nan 0.000 0.501 56 K N 1.274 121.771 120.400 0.161 0.000 2.382 56 K HA 0.067 4.387 4.320 0.000 0.000 0.275 56 K C -0.294 176.410 176.600 0.173 0.000 1.009 56 K CA -0.039 56.328 56.287 0.134 0.000 0.970 56 K CB 0.539 33.098 32.500 0.098 0.000 0.934 56 K HN 0.631 nan 8.250 nan 0.000 0.479 57 D N 3.712 124.172 120.400 0.100 0.000 2.545 57 D HA 0.044 4.685 4.640 0.000 0.000 0.227 57 D C -0.706 175.646 176.300 0.088 0.000 1.150 57 D CA 0.121 54.175 54.000 0.090 0.000 1.046 57 D CB -0.180 40.652 40.800 0.053 0.000 1.098 57 D HN 0.552 nan 8.370 nan 0.000 0.502 58 E N 0.966 121.244 120.200 0.130 0.000 2.449 58 E HA 0.338 4.688 4.350 0.000 0.000 0.278 58 E C -0.999 175.669 176.600 0.114 0.000 0.992 58 E CA -1.204 55.234 56.400 0.064 0.000 0.807 58 E CB 0.679 30.368 29.700 -0.018 0.000 1.350 58 E HN 0.035 nan 8.360 nan 0.000 0.462 59 L N 1.876 123.126 121.223 0.045 0.000 2.485 59 L HA 0.122 4.463 4.340 0.000 0.000 0.275 59 L C -0.532 176.320 176.870 -0.030 0.000 1.207 59 L CA 0.753 55.633 54.840 0.068 0.000 0.855 59 L CB 0.060 42.135 42.059 0.028 0.000 1.114 59 L HN 0.486 nan 8.230 nan 0.000 0.485 60 H N 3.978 123.057 119.070 0.015 0.000 2.489 60 H HA 0.488 5.044 4.556 0.000 0.000 0.343 60 H C -1.102 174.235 175.328 0.015 0.000 1.086 60 H CA -0.854 55.202 56.048 0.013 0.000 1.198 60 H CB 1.813 31.584 29.762 0.015 0.000 1.490 60 H HN 0.303 nan 8.280 nan 0.000 0.504 61 V N 4.462 124.429 119.914 0.089 0.000 2.444 61 V HA 0.194 4.314 4.120 0.000 0.000 0.294 61 V C -0.044 176.084 176.094 0.058 0.000 1.022 61 V CA -0.751 61.587 62.300 0.062 0.000 0.850 61 V CB 1.846 33.688 31.823 0.032 0.000 0.992 61 V HN 0.441 nan 8.190 nan 0.000 0.426 62 V N 5.210 125.158 119.914 0.057 0.000 2.459 62 V HA 0.610 4.730 4.120 0.000 0.000 0.295 62 V C -0.092 176.020 176.094 0.031 0.000 1.029 62 V CA -0.533 61.791 62.300 0.041 0.000 0.874 62 V CB 1.732 33.579 31.823 0.039 0.000 0.985 62 V HN 1.063 nan 8.190 nan 0.000 0.438 63 E N 3.778 123.991 120.200 0.021 0.000 2.336 63 E HA 0.885 5.235 4.350 0.000 0.000 0.267 63 E C -0.979 175.620 176.600 -0.003 0.000 0.906 63 E CA -1.050 55.358 56.400 0.013 0.000 0.781 63 E CB 2.479 32.190 29.700 0.019 0.000 1.261 63 E HN 0.735 nan 8.360 nan 0.000 0.436 64 A N 1.729 124.538 122.820 -0.019 0.000 2.365 64 A HA 0.540 4.860 4.320 0.000 0.000 0.318 64 A C -1.052 176.523 177.584 -0.015 0.000 1.091 64 A CA -0.694 51.318 52.037 -0.042 0.000 0.763 64 A CB 1.600 20.526 19.000 -0.124 0.000 1.248 64 A HN 0.729 nan 8.150 nan 0.000 0.442 65 E N 1.353 121.549 120.200 -0.008 0.000 2.218 65 E HA 0.599 4.949 4.350 0.000 0.000 0.263 65 E C -0.087 176.515 176.600 0.004 0.000 0.879 65 E CA -0.275 56.127 56.400 0.004 0.000 0.762 65 E CB 1.630 31.335 29.700 0.007 0.000 1.166 65 E HN 1.138 nan 8.360 nan 0.000 0.415 66 G N 3.236 112.042 108.800 0.009 0.000 2.490 66 G HA2 0.264 4.224 3.960 0.000 0.000 0.308 66 G HA3 0.264 4.224 3.960 0.000 0.000 0.308 66 G C -1.291 173.622 174.900 0.022 0.000 1.286 66 G CA -0.799 44.309 45.100 0.013 0.000 0.825 66 G HN 0.394 nan 8.290 nan 0.000 0.479 67 I N 2.199 122.784 120.570 0.026 0.000 2.365 67 I HA 0.273 4.444 4.170 0.000 0.000 0.291 67 I C 0.140 176.287 176.117 0.048 0.000 1.004 67 I CA -0.869 60.447 61.300 0.028 0.000 1.311 67 I CB 0.776 38.787 38.000 0.018 0.000 1.401 67 I HN 0.698 nan 8.210 nan 0.000 0.491 68 N N 5.359 124.090 118.700 0.052 0.000 2.405 68 N HA -0.005 4.736 4.740 0.000 0.000 0.269 68 N C 0.819 176.391 175.510 0.104 0.000 1.249 68 N CA -0.328 52.775 53.050 0.089 0.000 0.974 68 N CB 0.310 38.852 38.487 0.092 0.000 1.204 68 N HN 0.628 nan 8.380 nan 0.000 0.565 69 Y N -0.677 119.636 120.300 0.022 0.000 2.241 69 Y HA -0.102 4.449 4.550 0.000 0.000 0.286 69 Y C 1.114 177.023 175.900 0.015 0.000 1.166 69 Y CA 1.646 59.757 58.100 0.019 0.000 1.203 69 Y CB 0.228 38.699 38.460 0.017 0.000 0.977 69 Y HN 0.497 nan 8.280 nan 0.000 0.529 70 E N -0.028 120.085 120.200 -0.145 0.000 2.463 70 E HA 0.159 4.509 4.350 0.000 0.000 0.193 70 E C 1.536 178.058 176.600 -0.129 0.000 1.041 70 E CA 0.556 56.826 56.400 -0.216 0.000 0.879 70 E CB 0.065 29.730 29.700 -0.058 0.000 0.997 70 E HN 0.613 nan 8.360 nan 0.000 0.478 71 G N 1.817 110.564 108.800 -0.088 0.000 2.162 71 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 71 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 71 G C 0.114 175.000 174.900 -0.023 0.000 0.976 71 G CA 0.603 45.672 45.100 -0.051 0.000 0.655 71 G HN 0.277 nan 8.290 nan 0.000 0.533 72 K N 0.776 121.171 120.400 -0.009 0.000 2.205 72 K HA 0.519 4.840 4.320 0.000 0.000 0.279 72 K C 0.216 176.822 176.600 0.010 0.000 1.027 72 K CA -0.332 55.956 56.287 0.001 0.000 0.932 72 K CB 1.213 33.718 32.500 0.008 0.000 1.032 72 K HN 0.025 nan 8.250 nan 0.000 0.466 73 T N 3.803 118.361 114.554 0.007 0.000 2.799 73 T HA 0.254 4.604 4.350 0.000 0.000 0.296 73 T C 0.186 174.896 174.700 0.015 0.000 0.947 73 T CA -0.302 61.804 62.100 0.010 0.000 1.141 73 T CB -0.299 68.572 68.868 0.004 0.000 0.891 73 T HN 0.491 nan 8.240 nan 0.000 0.533 74 I N 0.705 121.288 120.570 0.022 0.000 2.846 74 I HA 0.737 4.907 4.170 0.000 0.000 0.307 74 I C -0.773 175.358 176.117 0.023 0.000 1.053 74 I CA -1.419 59.896 61.300 0.025 0.000 1.050 74 I CB 2.196 40.217 38.000 0.036 0.000 1.239 74 I HN 0.267 nan 8.210 nan 0.000 0.439 75 K N 5.048 125.462 120.400 0.023 0.000 2.244 75 K HA 0.710 5.030 4.320 0.000 0.000 0.260 75 K C -0.939 175.679 176.600 0.031 0.000 0.951 75 K CA -0.552 55.748 56.287 0.022 0.000 0.826 75 K CB 2.398 34.908 32.500 0.017 0.000 1.108 75 K HN 0.714 nan 8.250 nan 0.000 0.433 76 I N -1.347 119.243 120.570 0.034 0.000 2.582 76 I HA 0.645 4.816 4.170 0.000 0.000 0.292 76 I C -0.698 175.448 176.117 0.049 0.000 1.066 76 I CA -1.171 60.160 61.300 0.052 0.000 1.053 76 I CB 2.193 40.242 38.000 0.082 0.000 1.241 76 I HN 0.546 nan 8.210 nan 0.000 0.421 77 A N 6.175 129.028 122.820 0.056 0.000 2.354 77 A HA 0.559 4.879 4.320 0.000 0.000 0.281 77 A C 0.618 178.249 177.584 0.078 0.000 1.174 77 A CA -0.496 51.574 52.037 0.054 0.000 0.828 77 A CB 0.435 19.464 19.000 0.048 0.000 1.099 77 A HN 0.941 nan 8.150 nan 0.000 0.516 78 L N 1.721 122.986 121.223 0.071 0.000 2.202 78 L HA 0.342 4.683 4.340 0.000 0.000 0.205 78 L C 1.130 178.059 176.870 0.097 0.000 1.083 78 L CA 1.151 56.055 54.840 0.107 0.000 0.790 78 L CB -0.143 41.943 42.059 0.045 0.000 0.942 78 L HN 0.786 nan 8.230 nan 0.000 0.452 79 A N -1.230 121.632 122.820 0.070 0.000 2.604 79 A HA 0.687 5.007 4.320 0.000 0.000 0.295 79 A C -1.054 176.568 177.584 0.063 0.000 1.067 79 A CA -0.349 51.727 52.037 0.066 0.000 0.683 79 A CB 1.514 20.553 19.000 0.065 0.000 1.281 79 A HN -0.108 nan 8.150 nan 0.000 0.407 80 S N 0.897 116.633 115.700 0.060 0.000 2.552 80 S HA 0.736 5.206 4.470 0.000 0.000 0.314 80 S C -0.816 173.825 174.600 0.068 0.000 1.099 80 S CA -0.387 57.853 58.200 0.066 0.000 1.070 80 S CB 0.641 63.872 63.200 0.052 0.000 0.998 80 S HN 0.547 nan 8.310 nan 0.000 0.474 81 L N 2.676 123.954 121.223 0.092 0.000 2.388 81 L HA 0.671 5.011 4.340 0.000 0.000 0.264 81 L C -0.489 176.443 176.870 0.103 0.000 0.998 81 L CA -0.800 54.082 54.840 0.071 0.000 0.817 81 L CB 2.344 44.426 42.059 0.038 0.000 1.338 81 L HN 0.453 nan 8.230 nan 0.000 0.414 82 K N 2.145 122.585 120.400 0.067 0.000 2.513 82 K HA 0.408 4.728 4.320 0.000 0.000 0.251 82 K C -2.279 174.343 176.600 0.036 0.000 0.939 82 K CA -1.470 54.867 56.287 0.084 0.000 0.793 82 K CB 2.914 35.461 32.500 0.077 0.000 1.241 82 K HN 0.060 nan 8.250 nan 0.000 0.431 83 P HA -0.152 nan 4.420 nan 0.000 0.218 83 P C 0.538 177.846 177.300 0.013 0.000 1.148 83 P CA 1.101 64.203 63.100 0.003 0.000 0.822 83 P CB 0.269 31.972 31.700 0.004 0.000 0.784 84 S N -2.873 112.841 115.700 0.023 0.000 2.577 84 S HA 0.150 4.620 4.470 0.000 0.000 0.219 84 S C 1.243 175.854 174.600 0.018 0.000 0.962 84 S CA -0.030 58.181 58.200 0.019 0.000 0.921 84 S CB -0.562 62.651 63.200 0.021 0.000 0.789 84 S HN -0.059 nan 8.310 nan 0.000 0.497 85 V N -0.037 119.889 119.914 0.020 0.000 3.103 85 V HA 0.403 4.523 4.120 0.000 0.000 0.229 85 V C 0.356 176.460 176.094 0.017 0.000 1.304 85 V CA 0.150 62.462 62.300 0.019 0.000 1.298 85 V CB 0.371 32.209 31.823 0.025 0.000 1.093 85 V HN 0.512 nan 8.190 nan 0.000 0.489 86 Q N 0.631 120.442 119.800 0.019 0.000 3.660 86 Q HA 0.224 4.564 4.340 0.000 0.000 0.194 86 Q C -2.406 173.601 176.000 0.012 0.000 0.872 86 Q CA -1.072 54.741 55.803 0.017 0.000 0.756 86 Q CB 2.263 31.015 28.738 0.022 0.000 1.443 86 Q HN 0.277 nan 8.270 nan 0.000 0.460 87 P HA -0.005 nan 4.420 nan 0.000 0.229 87 P C -0.128 177.170 177.300 -0.003 0.000 1.160 87 P CA 0.626 63.721 63.100 -0.009 0.000 0.777 87 P CB 0.488 32.180 31.700 -0.013 0.000 0.814 88 T N -0.128 114.429 114.554 0.006 0.000 2.886 88 T HA 0.446 4.796 4.350 0.000 0.000 0.292 88 T C -0.828 173.884 174.700 0.021 0.000 1.012 88 T CA -0.456 61.652 62.100 0.014 0.000 0.982 88 T CB 2.422 71.295 68.868 0.009 0.000 1.018 88 T HN -0.370 nan 8.240 nan 0.000 0.451 89 V N 2.213 122.145 119.914 0.030 0.000 2.540 89 V HA 0.615 4.735 4.120 0.000 0.000 0.302 89 V C 0.048 176.166 176.094 0.040 0.000 1.035 89 V CA -0.760 61.561 62.300 0.035 0.000 0.873 89 V CB 1.994 33.843 31.823 0.044 0.000 0.992 89 V HN 0.925 nan 8.190 nan 0.000 0.428 90 S N 4.318 120.039 115.700 0.035 0.000 2.475 90 S HA 0.509 4.979 4.470 0.000 0.000 0.281 90 S C 0.668 175.297 174.600 0.049 0.000 1.198 90 S CA -0.587 57.636 58.200 0.039 0.000 1.063 90 S CB 0.634 63.851 63.200 0.027 0.000 0.972 90 S HN 0.620 nan 8.310 nan 0.000 0.486 91 L N 4.370 125.634 121.223 0.069 0.000 2.585 91 L HA 0.313 4.653 4.340 0.000 0.000 0.226 91 L C 1.794 178.713 176.870 0.082 0.000 1.113 91 L CA 0.274 55.175 54.840 0.100 0.000 0.876 91 L CB -0.516 41.645 42.059 0.170 0.000 1.072 91 L HN 0.989 nan 8.230 nan 0.000 0.468 92 G N 0.535 109.369 108.800 0.057 0.000 2.160 92 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 92 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 92 G C 0.761 175.688 174.900 0.045 0.000 1.008 92 G CA 0.232 45.353 45.100 0.037 0.000 0.724 92 G HN 0.755 nan 8.290 nan 0.000 0.514 93 G N -1.078 107.765 108.800 0.072 0.000 2.520 93 G HA2 -0.032 3.929 3.960 0.000 0.000 0.264 93 G HA3 -0.032 3.929 3.960 0.000 0.000 0.264 93 G C 0.020 175.000 174.900 0.132 0.000 1.140 93 G CA 0.214 45.360 45.100 0.076 0.000 1.012 93 G HN 1.756 nan 8.290 nan 0.000 0.511 94 F N 1.519 121.452 119.950 -0.029 0.000 2.405 94 F HA 0.427 4.954 4.527 0.000 0.000 0.358 94 F C 0.672 176.438 175.800 -0.056 0.000 1.151 94 F CA -0.913 57.066 58.000 -0.034 0.000 1.161 94 F CB 0.380 39.362 39.000 -0.029 0.000 1.245 94 F HN 0.289 nan 8.300 nan 0.000 0.545 95 E N 6.864 127.254 120.200 0.317 0.000 2.316 95 E HA 0.342 4.692 4.350 0.000 0.000 0.275 95 E C -0.599 176.074 176.600 0.122 0.000 1.029 95 E CA -0.198 56.280 56.400 0.130 0.000 0.871 95 E CB 1.849 31.602 29.700 0.089 0.000 1.022 95 E HN 0.603 nan 8.360 nan 0.000 0.418 96 I N 2.042 122.585 120.570 -0.045 0.000 2.582 96 I HA 0.174 4.344 4.170 0.000 0.000 0.292 96 I C -0.193 175.901 176.117 -0.038 0.000 1.066 96 I CA -0.684 60.578 61.300 -0.063 0.000 1.053 96 I CB 2.369 40.240 38.000 -0.214 0.000 1.241 96 I HN 0.356 nan 8.210 nan 0.000 0.421 97 T N 6.765 121.336 114.554 0.027 0.000 2.856 97 T HA 0.308 4.658 4.350 0.000 0.000 0.292 97 T C -2.311 172.437 174.700 0.080 0.000 0.980 97 T CA -0.973 61.167 62.100 0.067 0.000 1.091 97 T CB 0.830 69.741 68.868 0.071 0.000 0.936 97 T HN 0.358 nan 8.240 nan 0.000 0.503 98 P HA 0.283 nan 4.420 nan 0.000 0.272 98 P C -2.580 174.748 177.300 0.048 0.000 1.230 98 P CA -1.403 61.784 63.100 0.144 0.000 0.788 98 P CB -0.343 31.432 31.700 0.124 0.000 0.949 99 P HA 0.277 nan 4.420 nan 0.000 0.282 99 P C -0.988 176.347 177.300 0.058 0.000 1.249 99 P CA -0.289 62.827 63.100 0.026 0.000 0.806 99 P CB 1.179 32.865 31.700 -0.024 0.000 0.984 100 V N 3.392 123.369 119.914 0.104 0.000 2.971 100 V HA 0.493 4.614 4.120 0.000 0.000 0.309 100 V C -0.888 175.256 176.094 0.083 0.000 1.130 100 V CA -1.067 61.271 62.300 0.063 0.000 0.964 100 V CB 2.045 33.874 31.823 0.010 0.000 1.029 100 V HN 0.368 nan 8.190 nan 0.000 0.427 101 I N 6.333 126.932 120.570 0.048 0.000 2.377 101 I HA 0.447 4.617 4.170 0.000 0.000 0.293 101 I C -0.595 175.558 176.117 0.061 0.000 0.987 101 I CA -0.557 60.780 61.300 0.062 0.000 1.185 101 I CB 1.654 39.671 38.000 0.028 0.000 1.341 101 I HN 0.389 nan 8.210 nan 0.000 0.455 102 L N 6.597 127.889 121.223 0.115 0.000 2.309 102 L HA 0.626 4.966 4.340 0.000 0.000 0.282 102 L C -0.119 176.801 176.870 0.083 0.000 1.036 102 L CA -0.564 54.326 54.840 0.083 0.000 0.806 102 L CB 1.489 43.617 42.059 0.115 0.000 1.220 102 L HN 0.578 nan 8.230 nan 0.000 0.429 103 R N 2.552 123.081 120.500 0.047 0.000 2.621 103 R HA 0.446 4.786 4.340 0.000 0.000 0.284 103 R C -1.517 174.801 176.300 0.030 0.000 0.998 103 R CA -0.925 55.198 56.100 0.038 0.000 0.895 103 R CB 1.898 32.213 30.300 0.026 0.000 1.195 103 R HN 0.483 nan 8.270 nan 0.000 0.450 104 L N 5.040 126.279 121.223 0.027 0.000 2.363 104 L HA 0.218 4.558 4.340 0.000 0.000 0.286 104 L C 1.043 177.923 176.870 0.016 0.000 1.106 104 L CA 0.613 55.469 54.840 0.027 0.000 0.859 104 L CB 0.611 42.686 42.059 0.028 0.000 1.223 104 L HN 0.772 nan 8.230 nan 0.000 0.446 105 K N 2.157 122.566 120.400 0.015 0.000 2.044 105 K HA 0.048 4.369 4.320 0.000 0.000 0.204 105 K C 0.112 176.705 176.600 -0.012 0.000 1.049 105 K CA 1.115 57.404 56.287 0.004 0.000 0.945 105 K CB 0.263 32.769 32.500 0.009 0.000 0.724 105 K HN 0.790 nan 8.250 nan 0.000 0.440 106 S N -1.774 113.911 115.700 -0.025 0.000 2.570 106 S HA 0.653 5.123 4.470 0.000 0.000 0.270 106 S C -0.547 173.957 174.600 -0.160 0.000 1.149 106 S CA -0.404 57.753 58.200 -0.073 0.000 0.837 106 S CB 1.892 65.049 63.200 -0.070 0.000 1.124 106 S HN 0.514 nan 8.310 nan 0.000 0.465 107 G N 0.681 109.312 108.800 -0.281 0.000 2.674 107 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 107 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 107 G C 0.485 175.198 174.900 -0.311 0.000 1.195 107 G CA 0.304 44.999 45.100 -0.675 0.000 0.776 107 G HN 2.018 nan 8.290 nan 0.000 0.654 108 S N 0.714 116.297 115.700 -0.196 0.000 2.400 108 S HA 0.332 4.802 4.470 0.000 0.000 0.232 108 S C 2.340 177.026 174.600 0.143 0.000 1.025 108 S CA 1.594 59.821 58.200 0.045 0.000 0.993 108 S CB -0.580 62.674 63.200 0.090 0.000 0.808 108 S HN 2.901 nan 8.310 nan 0.000 0.478 109 G N 1.819 110.836 108.800 0.363 0.000 2.752 109 G HA2 -0.148 3.812 3.960 0.000 0.000 0.234 109 G HA3 -0.148 3.812 3.960 0.000 0.000 0.234 109 G C -2.916 172.044 174.900 0.100 0.000 1.367 109 G CA -0.376 44.836 45.100 0.186 0.000 0.879 109 G HN 0.580 nan 8.290 nan 0.000 0.563 110 P HA 0.591 nan 4.420 nan 0.000 0.276 110 P C -0.480 176.740 177.300 -0.134 0.000 1.244 110 P CA -0.395 62.655 63.100 -0.083 0.000 0.801 110 P CB 1.645 33.284 31.700 -0.102 0.000 1.006 111 V N 2.088 121.828 119.914 -0.290 0.000 2.735 111 V HA 0.398 4.519 4.120 0.000 0.000 0.310 111 V C -0.750 175.072 176.094 -0.453 0.000 1.061 111 V CA -0.479 61.705 62.300 -0.193 0.000 0.913 111 V CB 1.632 33.410 31.823 -0.076 0.000 1.005 111 V HN 0.427 nan 8.190 nan 0.000 0.428 112 Y N 1.696 121.978 120.300 -0.031 0.000 2.485 112 Y HA 0.753 5.304 4.550 0.000 0.000 0.345 112 Y C -0.091 175.792 175.900 -0.030 0.000 0.998 112 Y CA -0.906 57.169 58.100 -0.041 0.000 1.059 112 Y CB 2.247 40.676 38.460 -0.051 0.000 1.234 112 Y HN 0.342 nan 8.280 nan 0.000 0.461 113 V N 2.151 122.110 119.914 0.074 0.000 2.604 113 V HA 0.617 4.737 4.120 0.000 0.000 0.305 113 V C -0.516 175.618 176.094 0.066 0.000 1.043 113 V CA -0.886 61.460 62.300 0.077 0.000 0.888 113 V CB 1.806 33.680 31.823 0.086 0.000 0.995 113 V HN 0.832 nan 8.190 nan 0.000 0.429 114 S N 2.615 118.369 115.700 0.090 0.000 2.568 114 S HA 1.019 5.489 4.470 0.000 0.000 0.302 114 S C -0.106 174.599 174.600 0.175 0.000 1.082 114 S CA 0.143 58.398 58.200 0.093 0.000 1.009 114 S CB 2.209 65.438 63.200 0.049 0.000 1.069 114 S HN 1.590 nan 8.310 nan 0.000 0.500 115 G N 0.899 109.842 108.800 0.239 0.000 2.393 115 G HA2 0.472 4.432 3.960 0.000 0.000 0.264 115 G HA3 0.472 4.432 3.960 0.000 0.000 0.264 115 G C -2.256 172.774 174.900 0.217 0.000 1.221 115 G CA -0.796 44.416 45.100 0.187 0.000 0.912 115 G HN 0.781 nan 8.290 nan 0.000 0.483 116 Q N -0.451 119.433 119.800 0.139 0.000 2.394 116 Q HA 0.499 4.839 4.340 0.000 0.000 0.273 116 Q C -1.479 174.619 176.000 0.163 0.000 1.089 116 Q CA -0.994 54.913 55.803 0.175 0.000 0.812 116 Q CB 2.805 31.608 28.738 0.109 0.000 1.353 116 Q HN 0.582 nan 8.270 nan 0.000 0.438 117 H N 2.861 122.051 119.070 0.199 0.000 2.581 117 H HA 0.433 4.989 4.556 0.000 0.000 0.308 117 H C -1.562 173.940 175.328 0.291 0.000 1.040 117 H CA -0.575 55.610 56.048 0.229 0.000 1.231 117 H CB 0.142 30.144 29.762 0.400 0.000 1.396 117 H HN 0.534 nan 8.280 nan 0.000 0.467 118 L N 5.149 126.648 121.223 0.460 0.000 2.334 118 L HA 0.543 4.883 4.340 0.000 0.000 0.275 118 L C -0.419 176.609 176.870 0.263 0.000 1.036 118 L CA -1.138 53.863 54.840 0.268 0.000 0.807 118 L CB 1.926 44.064 42.059 0.131 0.000 1.231 118 L HN 0.283 nan 8.230 nan 0.000 0.438 119 V N 1.339 121.317 119.914 0.107 0.000 2.638 119 V HA 0.850 4.970 4.120 0.000 0.000 0.306 119 V C -0.353 175.711 176.094 -0.051 0.000 1.052 119 V CA -0.495 61.755 62.300 -0.083 0.000 0.885 119 V CB 1.708 33.458 31.823 -0.122 0.000 0.999 119 V HN 0.902 nan 8.190 nan 0.000 0.424 120 A N 3.985 126.764 122.820 -0.068 0.000 2.515 120 A HA 0.908 5.229 4.320 0.000 0.000 0.296 120 A C -0.940 176.630 177.584 -0.023 0.000 1.094 120 A CA -0.790 51.230 52.037 -0.027 0.000 0.718 120 A CB 1.334 20.331 19.000 -0.005 0.000 1.307 120 A HN 0.801 nan 8.150 nan 0.000 0.408 121 L N 1.463 122.683 121.223 -0.005 0.000 2.456 121 L HA 0.453 4.793 4.340 0.000 0.000 0.272 121 L C 1.379 178.259 176.870 0.016 0.000 1.189 121 L CA 0.105 54.950 54.840 0.008 0.000 0.846 121 L CB 0.031 42.096 42.059 0.011 0.000 1.111 121 L HN 1.026 nan 8.230 nan 0.000 0.475 122 E N 0.000 120.215 120.200 0.026 0.000 2.725 122 E HA 0.000 4.350 4.350 0.000 0.000 0.291 122 E CA 0.000 56.418 56.400 0.030 0.000 0.976 122 E CB 0.000 29.723 29.700 0.039 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440