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 3kjj_1_J DATA FIRST_RESID -1 DATA SEQUENCE HHXDIRYFGT TPRYSEAVGA NGLIFLSGXV PENGETAAEQ TADVLAQIDR DATA SEQUENCE WLAECGSDKA HVLDAVIYLR DXGDYAEXNG VWDAWVAAGR TPARACVEAR DATA SEQUENCE LARPEWRVEI KITAVKRDA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.345 175.328 0.028 0.000 0.993 -1 H CA 0.000 56.060 56.048 0.020 0.000 1.023 -1 H CB 0.000 29.791 29.762 0.049 0.000 1.292 3 I N 1.329 121.870 120.570 -0.048 0.000 2.385 3 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 3 I C 0.446 176.427 176.117 -0.226 0.000 0.988 3 I CA -0.534 60.658 61.300 -0.180 0.000 1.265 3 I CB 1.338 39.152 38.000 -0.309 0.000 1.388 3 I HN 0.029 nan 8.210 nan 0.000 0.480 4 R N 5.110 125.451 120.500 -0.264 0.000 2.494 4 R HA 0.497 4.837 4.340 -0.000 0.000 0.305 4 R C -1.786 174.235 176.300 -0.464 0.000 0.959 4 R CA -0.409 55.522 56.100 -0.281 0.000 0.864 4 R CB 0.965 31.183 30.300 -0.136 0.000 1.159 4 R HN 0.404 nan 8.270 nan 0.000 0.446 5 Y N 3.812 123.912 120.300 -0.333 0.000 2.387 5 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 5 Y C -0.671 174.944 175.900 -0.475 0.000 1.067 5 Y CA -0.496 57.475 58.100 -0.213 0.000 1.114 5 Y CB 1.480 39.871 38.460 -0.114 0.000 1.208 5 Y HN 0.403 nan 8.280 nan 0.000 0.458 6 F N -0.072 119.972 119.950 0.157 0.000 2.547 6 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 6 F C 0.612 176.386 175.800 -0.043 0.000 1.121 6 F CA -1.258 56.822 58.000 0.134 0.000 0.911 6 F CB 2.258 41.386 39.000 0.212 0.000 1.179 6 F HN 0.682 nan 8.300 nan 0.000 0.443 7 G N 1.657 110.587 108.800 0.215 0.000 2.295 7 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.287 7 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.287 7 G C -0.134 174.751 174.900 -0.026 0.000 1.055 7 G CA -0.010 45.137 45.100 0.078 0.000 0.922 7 G HN 0.692 nan 8.290 nan 0.000 0.503 8 T N 1.117 115.665 114.554 -0.008 0.000 2.870 8 T HA 0.544 4.894 4.350 -0.000 0.000 0.300 8 T C 0.938 175.538 174.700 -0.167 0.000 0.989 8 T CA 0.803 62.848 62.100 -0.093 0.000 1.139 8 T CB 1.208 70.020 68.868 -0.093 0.000 0.920 8 T HN 1.052 nan 8.240 nan 0.000 0.537 9 T N 0.681 115.048 114.554 -0.312 0.000 2.926 9 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 9 T C -2.124 172.407 174.700 -0.282 0.000 1.054 9 T CA -2.122 59.776 62.100 -0.336 0.000 1.015 9 T CB 1.341 69.876 68.868 -0.556 0.000 1.167 9 T HN 0.113 nan 8.240 nan 0.000 0.526 10 P HA 0.051 nan 4.420 nan 0.000 0.226 10 P C 1.174 178.400 177.300 -0.122 0.000 1.146 10 P CA 0.704 63.721 63.100 -0.138 0.000 0.773 10 P CB 0.162 31.806 31.700 -0.093 0.000 0.772 11 R N -1.577 118.819 120.500 -0.174 0.000 2.221 11 R HA 0.110 4.450 4.340 -0.000 0.000 0.195 11 R C -0.110 176.224 176.300 0.056 0.000 0.956 11 R CA 0.328 56.405 56.100 -0.037 0.000 1.064 11 R CB 0.554 30.901 30.300 0.079 0.000 1.049 11 R HN 0.190 nan 8.270 nan 0.000 0.534 12 Y N -3.465 116.825 120.300 -0.017 0.000 2.702 12 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 12 Y C -1.566 174.321 175.900 -0.022 0.000 1.203 12 Y CA -1.431 56.661 58.100 -0.014 0.000 1.072 12 Y CB 0.863 39.313 38.460 -0.016 0.000 1.327 12 Y HN -0.271 nan 8.280 nan 0.000 0.456 13 S N 1.901 117.719 115.700 0.196 0.000 2.475 13 S HA 0.238 4.708 4.470 -0.000 0.000 0.298 13 S C 0.496 175.191 174.600 0.159 0.000 1.119 13 S CA -0.833 57.449 58.200 0.136 0.000 1.085 13 S CB 1.557 64.880 63.200 0.204 0.000 1.028 13 S HN 0.726 nan 8.310 nan 0.000 0.489 14 E N 1.307 121.460 120.200 -0.079 0.000 2.118 14 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 14 E C 0.625 176.978 176.600 -0.411 0.000 0.992 14 E CA 0.842 56.958 56.400 -0.473 0.000 0.804 14 E CB 0.042 28.881 29.700 -1.435 0.000 0.741 14 E HN 0.658 nan 8.360 nan 0.000 0.458 15 A N 0.067 122.762 122.820 -0.209 0.000 2.515 15 A HA 0.569 4.889 4.320 -0.000 0.000 0.298 15 A C -1.028 176.721 177.584 0.275 0.000 1.059 15 A CA -0.614 51.442 52.037 0.031 0.000 0.698 15 A CB 2.043 21.038 19.000 -0.009 0.000 1.289 15 A HN -0.069 nan 8.150 nan 0.000 0.404 16 V N 0.637 120.701 119.914 0.249 0.000 2.686 16 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 16 V C 0.414 176.646 176.094 0.231 0.000 1.065 16 V CA -0.086 62.336 62.300 0.203 0.000 0.894 16 V CB 2.087 33.946 31.823 0.061 0.000 1.004 16 V HN 1.422 nan 8.190 nan 0.000 0.424 17 G N 2.268 111.197 108.800 0.215 0.000 2.513 17 G HA2 0.842 4.802 3.960 -0.000 0.000 0.317 17 G HA3 0.842 4.802 3.960 -0.000 0.000 0.317 17 G C -0.888 174.068 174.900 0.093 0.000 1.277 17 G CA -0.292 44.926 45.100 0.197 0.000 0.955 17 G HN 1.261 nan 8.290 nan 0.000 0.484 18 A N 2.348 125.236 122.820 0.113 0.000 2.488 18 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 18 A C 0.407 178.047 177.584 0.093 0.000 1.045 18 A CA -0.428 51.654 52.037 0.075 0.000 0.703 18 A CB 0.763 19.791 19.000 0.047 0.000 1.271 18 A HN 1.374 nan 8.150 nan 0.000 0.400 19 N N 0.911 119.657 118.700 0.077 0.000 2.716 19 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 19 N C 1.130 176.685 175.510 0.073 0.000 1.033 19 N CA 1.583 54.684 53.050 0.085 0.000 0.727 19 N CB -0.506 38.039 38.487 0.096 0.000 0.950 19 N HN 2.453 nan 8.380 nan 0.000 0.541 20 G N -0.965 107.873 108.800 0.063 0.000 2.212 20 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.266 20 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.266 20 G C 0.169 175.081 174.900 0.020 0.000 0.978 20 G CA 0.654 45.778 45.100 0.039 0.000 0.632 20 G HN 0.393 nan 8.290 nan 0.000 0.537 21 L N 0.566 121.811 121.223 0.037 0.000 2.399 21 L HA 0.701 5.041 4.340 -0.000 0.000 0.266 21 L C 0.556 177.405 176.870 -0.035 0.000 1.114 21 L CA -0.737 54.086 54.840 -0.028 0.000 0.804 21 L CB 1.227 43.299 42.059 0.023 0.000 1.146 21 L HN 0.121 nan 8.230 nan 0.000 0.451 22 I N 1.685 122.126 120.570 -0.214 0.000 2.533 22 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 22 I C -1.151 174.746 176.117 -0.366 0.000 1.056 22 I CA -0.266 60.954 61.300 -0.134 0.000 1.057 22 I CB 1.847 39.786 38.000 -0.101 0.000 1.240 22 I HN 0.276 nan 8.210 nan 0.000 0.423 23 F N 6.122 126.089 119.950 0.027 0.000 2.449 23 F HA 0.501 5.028 4.527 -0.000 0.000 0.342 23 F C -0.405 175.408 175.800 0.021 0.000 1.127 23 F CA -0.779 57.239 58.000 0.031 0.000 0.975 23 F CB 1.527 40.545 39.000 0.031 0.000 1.146 23 F HN 0.141 nan 8.300 nan 0.000 0.444 24 L N 2.180 123.489 121.223 0.143 0.000 2.325 24 L HA 0.432 4.772 4.340 -0.000 0.000 0.279 24 L C 0.484 177.390 176.870 0.060 0.000 1.054 24 L CA -0.088 54.793 54.840 0.069 0.000 0.804 24 L CB 1.539 43.633 42.059 0.060 0.000 1.200 24 L HN 0.535 nan 8.230 nan 0.000 0.436 25 S N 0.858 116.543 115.700 -0.025 0.000 2.569 25 S HA 0.353 4.823 4.470 -0.000 0.000 0.274 25 S C 0.624 175.181 174.600 -0.071 0.000 1.353 25 S CA -0.025 58.130 58.200 -0.076 0.000 1.023 25 S CB 0.562 63.638 63.200 -0.206 0.000 0.876 25 S HN 0.866 nan 8.310 nan 0.000 0.540 29 P HA 0.386 nan 4.420 nan 0.000 0.271 29 P C 0.053 177.215 177.300 -0.229 0.000 1.220 29 P CA 0.296 63.200 63.100 -0.327 0.000 0.768 29 P CB 0.584 32.172 31.700 -0.186 0.000 0.848 30 E N 1.157 121.302 120.200 -0.093 0.000 2.452 30 E HA 0.098 4.448 4.350 -0.000 0.000 0.197 30 E C 0.210 176.831 176.600 0.035 0.000 1.022 30 E CA 0.299 56.700 56.400 0.002 0.000 0.890 30 E CB 0.271 29.978 29.700 0.012 0.000 0.918 30 E HN 0.488 nan 8.360 nan 0.000 0.496 31 N N -0.304 118.405 118.700 0.016 0.000 2.610 31 N HA 0.390 5.130 4.740 -0.000 0.000 0.264 31 N C -0.430 175.096 175.510 0.026 0.000 1.348 31 N CA 0.114 53.179 53.050 0.027 0.000 0.819 31 N CB 2.174 40.669 38.487 0.014 0.000 1.521 31 N HN 0.115 nan 8.380 nan 0.000 0.497 32 G N 0.595 109.415 108.800 0.032 0.000 2.716 32 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 32 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 32 G C -0.225 174.703 174.900 0.048 0.000 1.337 32 G CA -0.087 45.031 45.100 0.031 0.000 0.829 32 G HN 0.602 nan 8.290 nan 0.000 0.599 33 E N -0.769 119.456 120.200 0.043 0.000 2.357 33 E HA 0.215 4.565 4.350 -0.000 0.000 0.202 33 E C 1.845 178.473 176.600 0.046 0.000 0.855 33 E CA 0.917 57.348 56.400 0.050 0.000 1.048 33 E CB 0.023 29.747 29.700 0.041 0.000 1.037 33 E HN 1.066 nan 8.360 nan 0.000 0.499 34 T N -1.239 113.336 114.554 0.035 0.000 2.828 34 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 34 T C 1.401 176.119 174.700 0.030 0.000 1.019 34 T CA -0.044 62.075 62.100 0.031 0.000 1.031 34 T CB 1.562 70.445 68.868 0.024 0.000 1.001 34 T HN 0.070 nan 8.240 nan 0.000 0.531 35 A N 1.744 124.583 122.820 0.030 0.000 1.908 35 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 35 A C 2.691 180.283 177.584 0.014 0.000 1.181 35 A CA 2.123 54.175 52.037 0.026 0.000 0.627 35 A CB -1.599 17.418 19.000 0.029 0.000 0.818 35 A HN 1.311 nan 8.150 nan 0.000 0.445 36 A N -0.521 122.307 122.820 0.013 0.000 1.902 36 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 36 A C 1.951 179.537 177.584 0.002 0.000 1.181 36 A CA 1.674 53.716 52.037 0.009 0.000 0.623 36 A CB -0.519 18.488 19.000 0.012 0.000 0.818 36 A HN 0.645 nan 8.150 nan 0.000 0.443 37 E N -0.444 119.760 120.200 0.006 0.000 2.051 37 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 37 E C 2.353 178.948 176.600 -0.008 0.000 0.991 37 E CA 1.444 57.846 56.400 0.002 0.000 0.799 37 E CB -0.182 29.525 29.700 0.012 0.000 0.748 37 E HN 0.720 nan 8.360 nan 0.000 0.449 38 Q N -0.105 119.693 119.800 -0.004 0.000 2.123 38 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 38 Q C 2.265 178.235 176.000 -0.050 0.000 0.966 38 Q CA 1.462 57.253 55.803 -0.020 0.000 0.845 38 Q CB -0.049 28.690 28.738 0.002 0.000 0.907 38 Q HN 0.231 nan 8.270 nan 0.000 0.439 39 T N 1.354 115.884 114.554 -0.040 0.000 2.652 39 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 39 T C 1.992 176.628 174.700 -0.107 0.000 1.039 39 T CA 1.432 63.495 62.100 -0.061 0.000 1.153 39 T CB -0.381 68.471 68.868 -0.026 0.000 0.863 39 T HN 0.413 nan 8.240 nan 0.000 0.428 40 A N 1.428 124.200 122.820 -0.080 0.000 1.908 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 40 A C 2.085 179.604 177.584 -0.107 0.000 1.181 40 A CA 2.296 54.276 52.037 -0.095 0.000 0.627 40 A CB -0.925 18.050 19.000 -0.040 0.000 0.818 40 A HN 0.592 nan 8.150 nan 0.000 0.445 41 D N -0.911 119.441 120.400 -0.080 0.000 2.117 41 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 41 D C 1.736 177.977 176.300 -0.099 0.000 0.982 41 D CA 1.378 55.334 54.000 -0.072 0.000 0.828 41 D CB -0.017 40.752 40.800 -0.053 0.000 0.967 41 D HN 0.140 nan 8.370 nan 0.000 0.464 42 V N 0.493 120.331 119.914 -0.128 0.000 2.343 42 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 42 V C 2.518 178.502 176.094 -0.184 0.000 1.051 42 V CA 1.261 63.477 62.300 -0.140 0.000 1.036 42 V CB -0.477 31.261 31.823 -0.142 0.000 0.654 42 V HN 0.340 nan 8.190 nan 0.000 0.451 43 L N 0.062 121.096 121.223 -0.316 0.000 2.093 43 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 43 L C 2.730 179.440 176.870 -0.267 0.000 1.085 43 L CA 1.360 55.848 54.840 -0.587 0.000 0.755 43 L CB -0.845 40.522 42.059 -1.154 0.000 0.904 43 L HN 0.348 nan 8.230 nan 0.000 0.435 44 A N -0.284 122.451 122.820 -0.142 0.000 1.902 44 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 44 A C 2.259 179.832 177.584 -0.017 0.000 1.181 44 A CA 1.592 53.609 52.037 -0.033 0.000 0.623 44 A CB -0.445 18.535 19.000 -0.033 0.000 0.818 44 A HN 0.469 nan 8.150 nan 0.000 0.443 45 Q N -0.729 119.060 119.800 -0.018 0.000 2.084 45 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 45 Q C 2.045 178.123 176.000 0.129 0.000 0.978 45 Q CA 1.446 57.278 55.803 0.048 0.000 0.844 45 Q CB -0.286 28.508 28.738 0.094 0.000 0.898 45 Q HN 0.751 nan 8.270 nan 0.000 0.426 46 I N 0.996 121.623 120.570 0.096 0.000 2.179 46 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 46 I C 1.691 177.924 176.117 0.193 0.000 1.088 46 I CA 1.019 62.416 61.300 0.161 0.000 1.357 46 I CB -0.261 37.790 38.000 0.084 0.000 1.051 46 I HN 0.150 nan 8.210 nan 0.000 0.409 47 D N 0.817 121.332 120.400 0.193 0.000 2.116 47 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 47 D C 2.327 178.641 176.300 0.024 0.000 0.998 47 D CA 1.368 55.462 54.000 0.157 0.000 0.836 47 D CB -0.290 40.617 40.800 0.178 0.000 0.951 47 D HN 0.297 nan 8.370 nan 0.000 0.449 48 R N -0.517 119.942 120.500 -0.069 0.000 2.080 48 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 48 R C 2.538 178.638 176.300 -0.333 0.000 1.137 48 R CA 1.447 57.388 56.100 -0.267 0.000 0.943 48 R CB -0.438 29.602 30.300 -0.433 0.000 0.846 48 R HN 0.334 nan 8.270 nan 0.000 0.431 49 W N 0.844 122.143 121.300 -0.002 0.000 2.418 49 W HA -0.025 4.635 4.660 0.000 0.000 0.292 49 W C 2.038 178.494 176.519 -0.104 0.000 1.213 49 W CA 0.222 57.545 57.345 -0.038 0.000 1.283 49 W CB -0.255 29.201 29.460 -0.005 0.000 1.119 49 W HN 0.021 nan 8.180 nan 0.000 0.542 50 L N 0.067 121.373 121.223 0.139 0.000 2.042 50 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 50 L C 2.643 179.489 176.870 -0.040 0.000 1.076 50 L CA 1.448 56.310 54.840 0.036 0.000 0.749 50 L CB -1.218 40.881 42.059 0.066 0.000 0.893 50 L HN 0.026 nan 8.230 nan 0.000 0.432 51 A N -0.410 122.384 122.820 -0.044 0.000 1.898 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 51 A C 2.153 179.688 177.584 -0.082 0.000 1.181 51 A CA 1.414 53.411 52.037 -0.068 0.000 0.620 51 A CB -0.406 18.553 19.000 -0.068 0.000 0.819 51 A HN 0.431 nan 8.150 nan 0.000 0.442 52 E N -0.791 119.352 120.200 -0.096 0.000 2.160 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 52 E C 1.585 178.066 176.600 -0.198 0.000 0.991 52 E CA 1.299 57.660 56.400 -0.064 0.000 0.810 52 E CB -0.305 29.414 29.700 0.033 0.000 0.742 52 E HN 0.665 nan 8.360 nan 0.000 0.466 53 C N 0.232 119.305 119.300 -0.379 0.000 2.576 53 C HA 0.206 4.666 4.460 -0.000 0.000 0.267 53 C C 1.493 176.373 174.990 -0.184 0.000 1.364 53 C CA 0.339 59.046 59.018 -0.519 0.000 1.723 53 C CB -0.990 26.442 27.740 -0.513 0.000 1.778 53 C HN 0.641 nan 8.230 nan 0.000 0.572 54 G N 1.387 110.119 108.800 -0.113 0.000 2.198 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.257 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.257 54 G C 0.059 174.886 174.900 -0.122 0.000 1.042 54 G CA 0.592 45.642 45.100 -0.083 0.000 0.791 54 G HN 0.630 nan 8.290 nan 0.000 0.502 55 S N -0.878 114.751 115.700 -0.118 0.000 2.811 55 S HA 0.837 5.307 4.470 -0.000 0.000 0.311 55 S C -0.764 173.798 174.600 -0.063 0.000 1.152 55 S CA 0.637 58.765 58.200 -0.121 0.000 0.864 55 S CB 1.886 65.038 63.200 -0.080 0.000 1.226 55 S HN 1.145 nan 8.310 nan 0.000 0.541 56 D N -1.097 119.300 120.400 -0.005 0.000 2.713 56 D HA 0.252 4.892 4.640 -0.000 0.000 0.306 56 D C 0.132 176.432 176.300 -0.000 0.000 1.299 56 D CA -0.647 53.359 54.000 0.010 0.000 0.823 56 D CB 0.274 41.072 40.800 -0.004 0.000 1.353 56 D HN 0.513 nan 8.370 nan 0.000 0.447 57 K N -0.684 119.636 120.400 -0.133 0.000 2.209 57 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 57 K C 1.405 177.804 176.600 -0.335 0.000 1.048 57 K CA 1.276 57.349 56.287 -0.356 0.000 0.940 57 K CB -0.329 31.574 32.500 -0.995 0.000 0.729 57 K HN 0.331 nan 8.250 nan 0.000 0.451 58 A N 1.117 123.793 122.820 -0.240 0.000 2.238 58 A HA 0.022 4.342 4.320 -0.000 0.000 0.208 58 A C 0.172 177.509 177.584 -0.412 0.000 1.177 58 A CA 0.278 52.139 52.037 -0.294 0.000 0.804 58 A CB -0.434 18.401 19.000 -0.275 0.000 0.823 58 A HN 0.467 nan 8.150 nan 0.000 0.482 59 H N -1.693 117.309 119.070 -0.113 0.000 2.575 59 H HA 0.330 4.886 4.556 -0.000 0.000 0.256 59 H C -0.612 174.682 175.328 -0.057 0.000 1.162 59 H CA -0.330 55.673 56.048 -0.075 0.000 0.969 59 H CB 0.616 30.338 29.762 -0.066 0.000 1.796 59 H HN 0.133 nan 8.280 nan 0.000 0.607 60 V N 1.986 121.907 119.914 0.012 0.000 2.498 60 V HA 0.025 4.145 4.120 -0.000 0.000 0.279 60 V C 1.209 177.318 176.094 0.024 0.000 1.048 60 V CA 0.080 62.403 62.300 0.038 0.000 0.967 60 V CB 1.350 33.226 31.823 0.089 0.000 0.988 60 V HN 0.516 nan 8.190 nan 0.000 0.473 61 L N 2.324 123.556 121.223 0.015 0.000 2.202 61 L HA 0.296 4.636 4.340 -0.000 0.000 0.205 61 L C 0.461 177.355 176.870 0.040 0.000 1.083 61 L CA 0.866 55.712 54.840 0.010 0.000 0.790 61 L CB 0.174 42.220 42.059 -0.022 0.000 0.942 61 L HN 0.673 nan 8.230 nan 0.000 0.452 62 D N -0.922 119.511 120.400 0.055 0.000 2.927 62 D HA 0.600 5.240 4.640 -0.000 0.000 0.219 62 D C -1.432 174.935 176.300 0.111 0.000 1.248 62 D CA -0.173 53.869 54.000 0.071 0.000 0.861 62 D CB 2.140 42.963 40.800 0.037 0.000 1.677 62 D HN 0.049 nan 8.370 nan 0.000 0.511 63 A N 2.350 125.240 122.820 0.117 0.000 2.375 63 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 63 A C -1.376 176.181 177.584 -0.045 0.000 1.066 63 A CA -0.598 51.505 52.037 0.110 0.000 0.722 63 A CB 1.322 20.513 19.000 0.319 0.000 1.206 63 A HN 0.354 nan 8.150 nan 0.000 0.435 64 V N 3.972 123.841 119.914 -0.074 0.000 2.398 64 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 64 V C -0.278 175.610 176.094 -0.344 0.000 1.026 64 V CA -0.152 62.004 62.300 -0.240 0.000 0.868 64 V CB 1.213 32.893 31.823 -0.239 0.000 0.982 64 V HN 0.730 nan 8.190 nan 0.000 0.443 65 I N 5.518 125.819 120.570 -0.449 0.000 2.362 65 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 65 I C -1.125 174.749 176.117 -0.404 0.000 0.994 65 I CA -0.522 60.572 61.300 -0.342 0.000 1.158 65 I CB 1.305 39.108 38.000 -0.327 0.000 1.315 65 I HN 0.484 nan 8.210 nan 0.000 0.451 66 Y N 6.529 126.807 120.300 -0.036 0.000 2.331 66 Y HA 0.610 5.160 4.550 -0.000 0.000 0.338 66 Y C -0.238 175.665 175.900 0.004 0.000 0.992 66 Y CA -0.665 57.429 58.100 -0.010 0.000 1.121 66 Y CB 1.295 39.757 38.460 0.003 0.000 1.184 66 Y HN 0.306 nan 8.280 nan 0.000 0.469 67 L N 3.691 125.002 121.223 0.147 0.000 2.346 67 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 67 L C 1.370 178.304 176.870 0.107 0.000 1.006 67 L CA -0.880 54.024 54.840 0.107 0.000 0.817 67 L CB 2.157 44.264 42.059 0.081 0.000 1.272 67 L HN 0.679 nan 8.230 nan 0.000 0.421 68 R N 0.726 121.287 120.500 0.101 0.000 2.120 68 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 68 R C 0.052 176.388 176.300 0.059 0.000 1.123 68 R CA 1.397 57.546 56.100 0.082 0.000 0.975 68 R CB 0.292 30.644 30.300 0.087 0.000 0.866 68 R HN 0.758 nan 8.270 nan 0.000 0.446 72 D N 0.326 120.776 120.400 0.083 0.000 2.336 72 D HA 0.121 4.761 4.640 -0.000 0.000 0.229 72 D C 1.423 177.785 176.300 0.103 0.000 1.061 72 D CA -0.300 53.747 54.000 0.078 0.000 0.875 72 D CB 0.252 41.089 40.800 0.061 0.000 0.904 72 D HN 0.344 nan 8.370 nan 0.000 0.525 73 Y N 2.337 122.629 120.300 -0.012 0.000 2.053 73 Y HA -0.307 4.243 4.550 -0.000 0.000 0.277 73 Y C 2.336 178.226 175.900 -0.016 0.000 1.159 73 Y CA 1.954 60.038 58.100 -0.027 0.000 1.125 73 Y CB -0.505 37.936 38.460 -0.031 0.000 0.969 73 Y HN 0.020 nan 8.280 nan 0.000 0.492 74 A N 0.099 122.928 122.820 0.015 0.000 1.883 74 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 74 A C 1.595 179.145 177.584 -0.056 0.000 1.186 74 A CA 1.309 53.311 52.037 -0.058 0.000 0.624 74 A CB -0.937 18.077 19.000 0.023 0.000 0.822 74 A HN 0.621 nan 8.150 nan 0.000 0.444 78 G N 1.330 110.138 108.800 0.015 0.000 2.440 78 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 78 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 78 G C 1.403 176.346 174.900 0.072 0.000 1.154 78 G CA 1.678 46.802 45.100 0.039 0.000 0.767 78 G HN 0.172 nan 8.290 nan 0.000 0.552 79 V N -0.026 119.936 119.914 0.079 0.000 2.407 79 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 79 V C 2.285 178.470 176.094 0.151 0.000 1.041 79 V CA 1.417 63.767 62.300 0.084 0.000 1.040 79 V CB -0.618 31.229 31.823 0.040 0.000 0.671 79 V HN 0.645 nan 8.190 nan 0.000 0.455 80 W N 1.730 123.026 121.300 -0.006 0.000 2.333 80 W HA -0.207 4.453 4.660 -0.000 0.000 0.316 80 W C 2.053 178.657 176.519 0.142 0.000 1.215 80 W CA 2.241 59.623 57.345 0.062 0.000 1.278 80 W CB -0.407 29.048 29.460 -0.009 0.000 1.154 80 W HN 0.347 nan 8.180 nan 0.000 0.486 81 D N 0.605 121.161 120.400 0.261 0.000 2.123 81 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 81 D C 2.281 178.595 176.300 0.024 0.000 0.992 81 D CA 2.182 56.260 54.000 0.131 0.000 0.833 81 D CB -0.878 39.998 40.800 0.126 0.000 0.954 81 D HN 0.192 nan 8.370 nan 0.000 0.455 82 A N -0.579 122.273 122.820 0.052 0.000 2.119 82 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 82 A C 1.985 179.590 177.584 0.036 0.000 1.153 82 A CA 0.866 52.922 52.037 0.033 0.000 0.692 82 A CB -0.769 18.260 19.000 0.048 0.000 0.799 82 A HN 0.419 nan 8.150 nan 0.000 0.458 83 W N 0.939 122.120 121.300 -0.199 0.000 2.574 83 W HA 0.166 4.826 4.660 -0.000 0.000 0.282 83 W C 0.811 177.132 176.519 -0.330 0.000 1.197 83 W CA 1.060 58.257 57.345 -0.246 0.000 1.376 83 W CB -0.267 29.037 29.460 -0.261 0.000 1.091 83 W HN 0.142 nan 8.180 nan 0.000 0.569 84 V N 1.813 121.470 119.914 -0.427 0.000 3.178 84 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 84 V C 0.276 176.085 176.094 -0.475 0.000 1.107 84 V CA -0.698 61.211 62.300 -0.651 0.000 1.195 84 V CB -0.289 31.222 31.823 -0.521 0.000 0.993 84 V HN 0.297 nan 8.190 nan 0.000 0.493 85 A N 3.476 126.021 122.820 -0.459 0.000 2.328 85 A HA 0.766 5.086 4.320 -0.000 0.000 0.284 85 A C 0.660 178.116 177.584 -0.214 0.000 1.160 85 A CA -0.118 51.726 52.037 -0.321 0.000 0.818 85 A CB 0.177 18.983 19.000 -0.324 0.000 1.087 85 A HN 2.188 nan 8.150 nan 0.000 0.504 86 A N 1.777 124.500 122.820 -0.161 0.000 2.546 86 A HA 0.471 4.791 4.320 -0.000 0.000 0.243 86 A C 1.623 179.146 177.584 -0.102 0.000 1.063 86 A CA 0.774 52.745 52.037 -0.110 0.000 0.757 86 A CB -0.682 18.266 19.000 -0.087 0.000 0.991 86 A HN 2.720 nan 8.150 nan 0.000 0.503 87 G N 2.132 110.884 108.800 -0.079 0.000 2.212 87 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.266 87 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.266 87 G C 0.626 175.475 174.900 -0.085 0.000 0.978 87 G CA 0.758 45.816 45.100 -0.071 0.000 0.632 87 G HN 0.905 nan 8.290 nan 0.000 0.537 88 R N 0.799 121.232 120.500 -0.112 0.000 2.668 88 R HA 0.235 4.575 4.340 -0.000 0.000 0.435 88 R C 0.498 176.722 176.300 -0.127 0.000 1.059 88 R CA 0.427 56.444 56.100 -0.139 0.000 1.073 88 R CB 0.542 30.720 30.300 -0.203 0.000 1.401 88 R HN 0.476 nan 8.270 nan 0.000 0.590 89 T N -0.080 114.431 114.554 -0.071 0.000 2.907 89 T HA 0.353 4.703 4.350 -0.000 0.000 0.298 89 T C -1.519 173.209 174.700 0.047 0.000 1.017 89 T CA -1.226 60.865 62.100 -0.015 0.000 1.118 89 T CB 1.280 70.176 68.868 0.047 0.000 0.948 89 T HN -0.020 nan 8.240 nan 0.000 0.531 90 P HA 0.456 nan 4.420 nan 0.000 0.279 90 P C -0.323 177.064 177.300 0.146 0.000 1.276 90 P CA -0.750 62.430 63.100 0.132 0.000 0.801 90 P CB 0.379 32.196 31.700 0.195 0.000 1.127 91 A N 1.037 123.915 122.820 0.096 0.000 2.466 91 A HA 0.343 4.663 4.320 -0.000 0.000 0.238 91 A C 0.418 178.049 177.584 0.078 0.000 1.074 91 A CA 0.199 52.279 52.037 0.072 0.000 0.774 91 A CB -0.256 18.770 19.000 0.043 0.000 1.015 91 A HN 0.606 nan 8.150 nan 0.000 0.498 92 R N -0.022 120.494 120.500 0.027 0.000 2.626 92 R HA 0.618 4.958 4.340 -0.000 0.000 0.274 92 R C -1.280 174.970 176.300 -0.084 0.000 1.031 92 R CA -0.120 55.951 56.100 -0.047 0.000 0.898 92 R CB 2.129 32.375 30.300 -0.090 0.000 1.222 92 R HN 1.141 nan 8.270 nan 0.000 0.455 93 A N 1.575 124.309 122.820 -0.143 0.000 2.539 93 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 93 A C -1.684 175.771 177.584 -0.214 0.000 1.073 93 A CA -0.619 51.331 52.037 -0.145 0.000 0.700 93 A CB 1.854 20.780 19.000 -0.123 0.000 1.296 93 A HN 0.755 nan 8.150 nan 0.000 0.405 94 C N 2.047 121.248 119.300 -0.166 0.000 2.607 94 C HA 0.782 5.242 4.460 -0.000 0.000 0.350 94 C C -0.928 173.982 174.990 -0.134 0.000 1.101 94 C CA 0.133 59.055 59.018 -0.159 0.000 1.282 94 C CB -0.015 27.717 27.740 -0.013 0.000 1.825 94 C HN 1.734 nan 8.230 nan 0.000 0.460 95 V N 2.662 122.488 119.914 -0.146 0.000 3.078 95 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 95 V C -0.525 175.577 176.094 0.012 0.000 1.138 95 V CA -0.628 61.632 62.300 -0.067 0.000 1.007 95 V CB 1.762 33.565 31.823 -0.034 0.000 1.045 95 V HN 0.958 nan 8.190 nan 0.000 0.432 96 E N 1.410 121.624 120.200 0.024 0.000 2.259 96 E HA 0.667 5.017 4.350 -0.000 0.000 0.281 96 E C -0.367 176.293 176.600 0.100 0.000 1.037 96 E CA -0.067 56.367 56.400 0.056 0.000 0.854 96 E CB 1.186 30.898 29.700 0.021 0.000 1.051 96 E HN 1.326 nan 8.360 nan 0.000 0.409 97 A N 4.686 127.583 122.820 0.129 0.000 2.540 97 A HA 0.353 4.673 4.320 -0.000 0.000 0.297 97 A C -0.784 176.841 177.584 0.069 0.000 1.056 97 A CA -0.806 51.291 52.037 0.099 0.000 0.700 97 A CB 1.193 20.267 19.000 0.124 0.000 1.280 97 A HN 0.786 nan 8.150 nan 0.000 0.398 98 R N 2.122 122.642 120.500 0.034 0.000 2.489 98 R HA 0.438 4.778 4.340 -0.000 0.000 0.287 98 R C -0.720 175.592 176.300 0.020 0.000 1.053 98 R CA 0.056 56.172 56.100 0.026 0.000 1.036 98 R CB 0.003 30.305 30.300 0.003 0.000 0.966 98 R HN 0.641 nan 8.270 nan 0.000 0.432 99 L N 3.586 124.845 121.223 0.060 0.000 2.416 99 L HA 0.405 4.745 4.340 -0.000 0.000 0.263 99 L C 1.538 178.429 176.870 0.036 0.000 1.065 99 L CA -0.499 54.411 54.840 0.117 0.000 0.798 99 L CB 0.876 43.127 42.059 0.320 0.000 1.267 99 L HN 0.822 nan 8.230 nan 0.000 0.467 100 A N -0.021 122.843 122.820 0.073 0.000 2.019 100 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 100 A C 0.949 178.267 177.584 -0.443 0.000 1.164 100 A CA 1.202 53.166 52.037 -0.122 0.000 0.644 100 A CB -0.283 18.728 19.000 0.018 0.000 0.805 100 A HN 0.575 nan 8.150 nan 0.000 0.449 101 R N -1.580 118.409 120.500 -0.851 0.000 2.670 101 R HA 0.360 4.700 4.340 -0.000 0.000 0.289 101 R C -2.453 173.533 176.300 -0.524 0.000 0.965 101 R CA -2.121 53.421 56.100 -0.930 0.000 0.899 101 R CB 0.891 30.146 30.300 -1.742 0.000 1.173 101 R HN -0.020 nan 8.270 nan 0.000 0.456 102 P HA -0.088 nan 4.420 nan 0.000 0.220 102 P C 0.204 177.447 177.300 -0.095 0.000 1.148 102 P CA 1.069 64.078 63.100 -0.151 0.000 0.803 102 P CB 0.432 32.063 31.700 -0.115 0.000 0.782 103 E N -1.982 118.132 120.200 -0.144 0.000 2.347 103 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 103 E C 0.134 176.839 176.600 0.174 0.000 1.008 103 E CA 0.396 56.795 56.400 -0.002 0.000 0.852 103 E CB -0.580 29.124 29.700 0.007 0.000 0.783 103 E HN 0.297 nan 8.360 nan 0.000 0.505 104 W N 1.374 122.676 121.300 0.004 0.000 2.345 104 W HA 0.279 4.939 4.660 -0.000 0.000 0.308 104 W C 1.010 177.536 176.519 0.010 0.000 1.273 104 W CA -0.924 56.424 57.345 0.006 0.000 1.243 104 W CB 0.234 29.694 29.460 0.001 0.000 1.260 104 W HN 0.040 nan 8.180 nan 0.000 0.509 105 R N 1.483 122.113 120.500 0.217 0.000 2.237 105 R HA 0.219 4.559 4.340 -0.000 0.000 0.195 105 R C -0.090 176.274 176.300 0.107 0.000 0.956 105 R CA 0.185 56.364 56.100 0.131 0.000 1.029 105 R CB 0.852 31.206 30.300 0.089 0.000 0.972 105 R HN 0.192 nan 8.270 nan 0.000 0.493 106 V N 0.589 120.557 119.914 0.090 0.000 3.012 106 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 106 V C -1.960 174.142 176.094 0.013 0.000 1.166 106 V CA -0.723 61.607 62.300 0.050 0.000 0.974 106 V CB 2.369 34.197 31.823 0.009 0.000 1.040 106 V HN 0.143 nan 8.190 nan 0.000 0.428 107 E N 4.984 125.216 120.200 0.054 0.000 2.290 107 E HA 0.613 4.963 4.350 -0.000 0.000 0.274 107 E C -1.898 174.759 176.600 0.095 0.000 0.889 107 E CA -0.644 55.775 56.400 0.030 0.000 0.760 107 E CB 2.053 31.785 29.700 0.053 0.000 1.206 107 E HN 0.713 nan 8.360 nan 0.000 0.419 108 I N 3.615 124.204 120.570 0.032 0.000 2.436 108 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 108 I C -0.653 175.505 176.117 0.069 0.000 1.010 108 I CA -0.944 60.379 61.300 0.038 0.000 1.098 108 I CB 1.900 39.906 38.000 0.010 0.000 1.266 108 I HN 0.334 nan 8.210 nan 0.000 0.434 109 K N 7.238 127.699 120.400 0.101 0.000 2.307 109 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 109 K C -1.373 175.291 176.600 0.106 0.000 0.973 109 K CA -0.311 56.048 56.287 0.120 0.000 0.846 109 K CB 0.863 33.482 32.500 0.199 0.000 1.100 109 K HN 0.407 nan 8.250 nan 0.000 0.438 110 I N 3.798 124.431 120.570 0.105 0.000 2.441 110 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 110 I C -0.409 175.732 176.117 0.040 0.000 0.994 110 I CA -0.574 60.785 61.300 0.099 0.000 1.144 110 I CB 1.838 39.910 38.000 0.119 0.000 1.314 110 I HN 0.682 nan 8.210 nan 0.000 0.445 111 T N 5.272 119.815 114.554 -0.020 0.000 2.807 111 T HA 0.828 5.178 4.350 -0.000 0.000 0.279 111 T C -0.091 174.524 174.700 -0.143 0.000 0.993 111 T CA -0.500 61.472 62.100 -0.212 0.000 0.970 111 T CB 2.140 70.838 68.868 -0.282 0.000 0.950 111 T HN 0.780 nan 8.240 nan 0.000 0.441 112 A N 2.053 124.759 122.820 -0.190 0.000 2.552 112 A HA 0.931 5.251 4.320 -0.000 0.000 0.288 112 A C -1.260 176.262 177.584 -0.103 0.000 1.193 112 A CA -0.765 51.221 52.037 -0.085 0.000 0.713 112 A CB 1.487 20.476 19.000 -0.018 0.000 1.305 112 A HN 0.725 nan 8.150 nan 0.000 0.424 113 V N 0.243 120.139 119.914 -0.029 0.000 2.680 113 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 113 V C -0.075 175.992 176.094 -0.044 0.000 1.052 113 V CA -0.799 61.486 62.300 -0.025 0.000 0.908 113 V CB 1.631 33.463 31.823 0.016 0.000 1.001 113 V HN 0.952 nan 8.190 nan 0.000 0.431 114 K N 4.749 125.115 120.400 -0.056 0.000 2.412 114 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 114 K C 0.170 176.691 176.600 -0.132 0.000 1.027 114 K CA -0.199 56.038 56.287 -0.084 0.000 0.989 114 K CB 0.419 32.899 32.500 -0.034 0.000 0.935 114 K HN 0.704 nan 8.250 nan 0.000 0.475 115 R N 2.697 123.057 120.500 -0.233 0.000 2.570 115 R HA 0.001 4.341 4.340 -0.000 0.000 0.277 115 R C -0.291 175.933 176.300 -0.126 0.000 1.039 115 R CA -0.007 55.922 56.100 -0.286 0.000 1.065 115 R CB 0.418 30.506 30.300 -0.353 0.000 0.964 115 R HN 0.619 nan 8.270 nan 0.000 0.428 116 D N 1.300 121.652 120.400 -0.081 0.000 2.344 116 D HA 0.163 4.803 4.640 -0.000 0.000 0.244 116 D C 0.435 176.716 176.300 -0.031 0.000 1.134 116 D CA 0.007 53.986 54.000 -0.035 0.000 0.930 116 D CB 0.912 41.705 40.800 -0.011 0.000 1.175 116 D HN 0.590 nan 8.370 nan 0.000 0.437 117 A N 0.000 122.811 122.820 -0.015 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 117 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486