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 3kch_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.050 176.094 -0.073 0.000 1.182 3 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 3 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 4 I N 4.027 124.548 120.570 -0.082 0.000 2.306 4 I HA 0.551 4.719 4.170 -0.004 0.000 0.288 4 I C 0.167 176.277 176.117 -0.011 0.000 1.036 4 I CA -0.180 61.091 61.300 -0.049 0.000 1.221 4 I CB 1.316 39.271 38.000 -0.075 0.000 1.385 4 I HN 0.933 nan 8.210 nan 0.000 0.472 5 N N 3.282 121.972 118.700 -0.017 0.000 2.286 5 N HA 0.010 4.747 4.740 -0.004 0.000 0.245 5 N C -0.146 175.328 175.510 -0.060 0.000 1.363 5 N CA -0.402 52.648 53.050 0.000 0.000 0.822 5 N CB 0.213 38.650 38.487 -0.084 0.000 1.345 5 N HN 0.508 nan 8.380 nan 0.000 0.494 6 T N -2.996 111.527 114.554 -0.053 0.000 2.934 6 T HA 0.470 4.817 4.350 -0.004 0.000 0.283 6 T C 1.005 175.668 174.700 -0.063 0.000 1.005 6 T CA -0.571 61.472 62.100 -0.095 0.000 1.041 6 T CB 0.689 69.552 68.868 -0.009 0.000 1.042 6 T HN -0.142 nan 8.240 nan 0.000 0.505 7 F N 0.805 120.784 119.950 0.048 0.000 2.065 7 F HA -0.099 4.425 4.527 -0.005 0.000 0.298 7 F C 2.466 178.293 175.800 0.045 0.000 1.112 7 F CA 1.754 59.784 58.000 0.049 0.000 1.212 7 F CB -0.608 38.414 39.000 0.037 0.000 0.975 7 F HN 0.649 nan 8.300 nan 0.000 0.476 8 D N -0.483 120.051 120.400 0.223 0.000 2.123 8 D HA -0.094 4.543 4.640 -0.004 0.000 0.200 8 D C 2.496 178.856 176.300 0.100 0.000 0.976 8 D CA 1.474 55.555 54.000 0.135 0.000 0.831 8 D CB -0.714 40.144 40.800 0.098 0.000 0.974 8 D HN 0.372 nan 8.370 nan 0.000 0.469 9 G N 1.008 109.860 108.800 0.087 0.000 2.418 9 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.217 9 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.217 9 G C 1.876 176.837 174.900 0.101 0.000 1.158 9 G CA 0.483 45.633 45.100 0.083 0.000 0.771 9 G HN 0.187 nan 8.290 nan 0.000 0.545 10 V N 1.387 121.348 119.914 0.078 0.000 2.453 10 V HA -0.042 4.075 4.120 -0.004 0.000 0.247 10 V C 3.284 179.418 176.094 0.066 0.000 1.048 10 V CA 1.753 64.083 62.300 0.050 0.000 1.049 10 V CB -0.664 31.163 31.823 0.007 0.000 0.672 10 V HN 0.467 nan 8.190 nan 0.000 0.457 11 A N 0.126 123.003 122.820 0.095 0.000 1.883 11 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 11 A C 2.004 179.611 177.584 0.039 0.000 1.186 11 A CA 2.204 54.297 52.037 0.094 0.000 0.624 11 A CB -0.624 18.451 19.000 0.125 0.000 0.822 11 A HN 0.526 nan 8.150 nan 0.000 0.444 12 D N -2.070 118.350 120.400 0.033 0.000 2.149 12 D HA -0.100 4.537 4.640 -0.004 0.000 0.201 12 D C 1.661 177.896 176.300 -0.108 0.000 0.972 12 D CA 1.132 55.106 54.000 -0.043 0.000 0.835 12 D CB -0.405 40.380 40.800 -0.025 0.000 0.966 12 D HN 0.580 nan 8.370 nan 0.000 0.476 13 Y N 1.362 121.592 120.300 -0.116 0.000 2.128 13 Y HA -0.177 4.370 4.550 -0.004 0.000 0.284 13 Y C 2.254 178.027 175.900 -0.212 0.000 1.154 13 Y CA 1.322 59.368 58.100 -0.089 0.000 1.149 13 Y CB -0.305 38.168 38.460 0.021 0.000 0.976 13 Y HN -0.093 nan 8.280 nan 0.000 0.505 14 L N -0.298 120.913 121.223 -0.021 0.000 2.017 14 L HA -0.295 4.042 4.340 -0.004 0.000 0.208 14 L C 2.493 179.018 176.870 -0.575 0.000 1.073 14 L CA 1.733 56.448 54.840 -0.207 0.000 0.745 14 L CB -0.594 41.389 42.059 -0.126 0.000 0.894 14 L HN 0.286 nan 8.230 nan 0.000 0.432 15 Q N -1.108 118.429 119.800 -0.439 0.000 2.224 15 Q HA -0.137 4.200 4.340 -0.004 0.000 0.203 15 Q C 2.010 177.544 176.000 -0.776 0.000 0.970 15 Q CA 1.755 57.230 55.803 -0.546 0.000 0.865 15 Q CB 0.028 28.628 28.738 -0.230 0.000 0.922 15 Q HN 0.540 nan 8.270 nan 0.000 0.445 16 T N -0.856 113.185 114.554 -0.856 0.000 2.953 16 T HA -0.020 4.328 4.350 -0.004 0.000 0.247 16 T C 0.835 174.708 174.700 -1.378 0.000 1.029 16 T CA 0.753 62.206 62.100 -1.078 0.000 1.144 16 T CB -0.028 68.094 68.868 -1.244 0.000 0.870 16 T HN 0.226 nan 8.240 nan 0.000 0.446 17 Y N 0.177 119.914 120.300 -0.937 0.000 2.449 17 Y HA 0.289 4.836 4.550 -0.005 0.000 0.254 17 Y C 0.562 176.115 175.900 -0.578 0.000 1.140 17 Y CA -1.057 56.589 58.100 -0.757 0.000 1.272 17 Y CB -0.569 37.431 38.460 -0.765 0.000 1.114 17 Y HN 0.423 nan 8.280 nan 0.000 0.525 18 H N -0.002 118.846 119.070 -0.371 0.000 2.862 18 H HA -0.196 4.359 4.556 -0.003 0.000 0.290 18 H C -0.017 175.369 175.328 0.096 0.000 1.211 18 H CA 0.840 56.648 56.048 -0.399 0.000 1.140 18 H CB -1.620 28.045 29.762 -0.162 0.000 1.341 18 H HN 0.432 nan 8.280 nan 0.000 0.392 19 K N -1.038 119.454 120.400 0.152 0.000 2.680 19 K HA 0.540 4.858 4.320 -0.004 0.000 0.295 19 K C -1.145 175.562 176.600 0.179 0.000 1.052 19 K CA -1.166 55.247 56.287 0.210 0.000 0.863 19 K CB 1.494 34.125 32.500 0.219 0.000 1.549 19 K HN 0.003 nan 8.250 nan 0.000 0.391 20 L N 1.320 122.584 121.223 0.068 0.000 2.436 20 L HA 0.369 4.707 4.340 -0.004 0.000 0.265 20 L C -2.059 174.775 176.870 -0.060 0.000 1.168 20 L CA -1.961 52.826 54.840 -0.088 0.000 0.815 20 L CB 0.452 42.373 42.059 -0.231 0.000 1.109 20 L HN 0.508 nan 8.230 nan 0.000 0.462 21 P HA -0.029 nan 4.420 nan 0.000 0.270 21 P C -0.301 176.957 177.300 -0.070 0.000 1.227 21 P CA -0.147 62.639 63.100 -0.523 0.000 0.788 21 P CB 0.438 31.828 31.700 -0.517 0.000 0.926 22 D N 0.076 120.427 120.400 -0.081 0.000 2.348 22 D HA -0.095 4.542 4.640 -0.004 0.000 0.216 22 D C 1.033 177.316 176.300 -0.028 0.000 0.970 22 D CA 0.752 54.744 54.000 -0.015 0.000 0.889 22 D CB -0.470 40.318 40.800 -0.020 0.000 0.912 22 D HN 0.475 nan 8.370 nan 0.000 0.524 23 N N 0.006 118.657 118.700 -0.081 0.000 2.434 23 N HA -0.134 4.604 4.740 -0.004 0.000 0.196 23 N C -0.335 174.983 175.510 -0.319 0.000 1.183 23 N CA -0.027 52.906 53.050 -0.196 0.000 0.849 23 N CB -0.191 38.130 38.487 -0.276 0.000 0.992 23 N HN 0.147 nan 8.380 nan 0.000 0.460 24 Y N 1.240 121.494 120.300 -0.077 0.000 2.387 24 Y HA 0.544 5.092 4.550 -0.004 0.000 0.336 24 Y C 0.571 176.441 175.900 -0.048 0.000 1.067 24 Y CA -1.099 56.962 58.100 -0.064 0.000 1.114 24 Y CB 1.531 39.965 38.460 -0.043 0.000 1.208 24 Y HN -0.022 nan 8.280 nan 0.000 0.458 25 I N -0.802 119.816 120.570 0.079 0.000 2.865 25 I HA 0.667 4.835 4.170 -0.004 0.000 0.302 25 I C -0.183 175.955 176.117 0.035 0.000 1.140 25 I CA -1.116 60.207 61.300 0.039 0.000 1.021 25 I CB 2.231 40.215 38.000 -0.025 0.000 1.233 25 I HN 0.563 nan 8.210 nan 0.000 0.427 26 T N 0.390 114.976 114.554 0.052 0.000 2.766 26 T HA 0.297 4.644 4.350 -0.004 0.000 0.295 26 T C 0.785 175.506 174.700 0.035 0.000 1.024 26 T CA -0.431 61.706 62.100 0.061 0.000 1.018 26 T CB 1.175 70.090 68.868 0.080 0.000 1.002 26 T HN 0.789 nan 8.240 nan 0.000 0.532 27 K N 0.449 120.893 120.400 0.073 0.000 2.147 27 K HA -0.079 4.239 4.320 -0.004 0.000 0.205 27 K C 2.722 179.445 176.600 0.205 0.000 1.049 27 K CA 1.293 57.668 56.287 0.147 0.000 0.936 27 K CB -0.329 32.321 32.500 0.250 0.000 0.722 27 K HN 0.537 nan 8.250 nan 0.000 0.446 28 S N 1.369 117.154 115.700 0.142 0.000 2.356 28 S HA -0.140 4.327 4.470 -0.004 0.000 0.223 28 S C 1.741 176.407 174.600 0.109 0.000 1.032 28 S CA 1.258 59.532 58.200 0.123 0.000 1.005 28 S CB -0.115 63.138 63.200 0.089 0.000 0.867 28 S HN 0.350 nan 8.310 nan 0.000 0.449 29 E N 1.384 121.634 120.200 0.083 0.000 2.077 29 E HA -0.115 4.232 4.350 -0.004 0.000 0.193 29 E C 2.387 179.031 176.600 0.073 0.000 0.989 29 E CA 0.998 57.437 56.400 0.064 0.000 0.800 29 E CB -0.286 29.439 29.700 0.043 0.000 0.746 29 E HN 0.500 nan 8.360 nan 0.000 0.452 30 A N 1.494 124.355 122.820 0.069 0.000 1.883 30 A HA -0.295 4.023 4.320 -0.004 0.000 0.217 30 A C 2.097 179.848 177.584 0.279 0.000 1.186 30 A CA 1.731 53.823 52.037 0.091 0.000 0.624 30 A CB -0.589 18.342 19.000 -0.114 0.000 0.822 30 A HN 0.189 nan 8.150 nan 0.000 0.444 31 Q N -0.757 119.248 119.800 0.342 0.000 2.170 31 Q HA -0.041 4.296 4.340 -0.004 0.000 0.203 31 Q C 2.272 178.363 176.000 0.152 0.000 0.976 31 Q CA 1.241 57.206 55.803 0.271 0.000 0.858 31 Q CB -0.392 28.467 28.738 0.201 0.000 0.907 31 Q HN 0.692 nan 8.270 nan 0.000 0.433 32 A N 0.498 123.391 122.820 0.121 0.000 2.070 32 A HA -0.099 4.218 4.320 -0.004 0.000 0.220 32 A C 1.811 179.440 177.584 0.076 0.000 1.159 32 A CA 0.902 52.988 52.037 0.081 0.000 0.656 32 A CB -0.313 18.726 19.000 0.065 0.000 0.800 32 A HN 0.303 nan 8.150 nan 0.000 0.453 33 L N -1.827 119.454 121.223 0.096 0.000 2.567 33 L HA 0.220 4.558 4.340 -0.004 0.000 0.225 33 L C 1.560 178.486 176.870 0.093 0.000 1.119 33 L CA 0.603 55.492 54.840 0.081 0.000 0.871 33 L CB 0.066 42.167 42.059 0.070 0.000 1.036 33 L HN 0.563 nan 8.230 nan 0.000 0.459 34 G N -1.119 107.750 108.800 0.116 0.000 2.138 34 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.193 34 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.193 34 G C -0.235 174.754 174.900 0.150 0.000 0.998 34 G CA -0.428 44.730 45.100 0.097 0.000 0.668 34 G HN 0.259 nan 8.290 nan 0.000 0.516 35 W N 1.374 122.673 121.300 -0.002 0.000 2.264 35 W HA 0.499 5.156 4.660 -0.005 0.000 0.331 35 W C -0.162 176.357 176.519 -0.000 0.000 1.364 35 W CA -0.367 56.974 57.345 -0.007 0.000 1.253 35 W CB 0.825 30.279 29.460 -0.009 0.000 1.215 35 W HN 0.296 nan 8.180 nan 0.000 0.561 36 V N 9.446 129.122 119.914 -0.398 0.000 2.304 36 V HA 0.288 4.406 4.120 -0.004 0.000 0.278 36 V C 1.115 176.784 176.094 -0.708 0.000 1.018 36 V CA -0.071 61.929 62.300 -0.501 0.000 0.814 36 V CB 0.250 31.950 31.823 -0.206 0.000 1.021 36 V HN 0.878 nan 8.190 nan 0.000 0.440 37 A N 3.607 125.792 122.820 -1.059 0.000 1.917 37 A HA -0.153 4.164 4.320 -0.004 0.000 0.219 37 A C 2.243 179.761 177.584 -0.110 0.000 1.182 37 A CA 2.542 54.162 52.037 -0.695 0.000 0.633 37 A CB -0.324 18.323 19.000 -0.589 0.000 0.819 37 A HN 0.674 nan 8.150 nan 0.000 0.448 38 S N -1.085 114.564 115.700 -0.084 0.000 2.507 38 S HA -0.035 4.433 4.470 -0.004 0.000 0.235 38 S C 1.666 176.388 174.600 0.203 0.000 0.988 38 S CA 1.299 59.572 58.200 0.122 0.000 0.944 38 S CB -0.097 63.120 63.200 0.028 0.000 0.762 38 S HN 0.630 nan 8.310 nan 0.000 0.526 39 K N -0.110 120.280 120.400 -0.016 0.000 2.354 39 K HA 0.206 4.523 4.320 -0.004 0.000 0.194 39 K C 1.003 177.330 176.600 -0.456 0.000 1.045 39 K CA 0.392 56.614 56.287 -0.107 0.000 1.026 39 K CB 0.452 32.902 32.500 -0.084 0.000 0.866 39 K HN 0.292 nan 8.250 nan 0.000 0.530 40 G N 3.306 111.740 108.800 -0.610 0.000 2.295 40 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.287 40 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.287 40 G C -0.035 174.735 174.900 -0.217 0.000 1.055 40 G CA 0.637 45.270 45.100 -0.778 0.000 0.922 40 G HN 0.487 nan 8.290 nan 0.000 0.503 41 N N -0.530 118.190 118.700 0.033 0.000 2.234 41 N HA 0.218 4.956 4.740 -0.004 0.000 0.227 41 N C 1.624 177.259 175.510 0.209 0.000 1.151 41 N CA 0.200 53.302 53.050 0.086 0.000 0.865 41 N CB 0.186 38.702 38.487 0.049 0.000 1.066 41 N HN 0.451 nan 8.380 nan 0.000 0.515 42 L N 0.961 122.360 121.223 0.293 0.000 2.042 42 L HA 0.053 4.391 4.340 -0.004 0.000 0.210 42 L C 2.179 179.089 176.870 0.068 0.000 1.076 42 L CA 1.932 56.825 54.840 0.088 0.000 0.749 42 L CB -0.808 41.052 42.059 -0.333 0.000 0.893 42 L HN 0.265 nan 8.230 nan 0.000 0.432 43 A N -1.221 121.676 122.820 0.128 0.000 2.067 43 A HA -0.162 4.155 4.320 -0.004 0.000 0.219 43 A C 1.896 179.498 177.584 0.031 0.000 1.158 43 A CA 1.586 53.666 52.037 0.072 0.000 0.661 43 A CB -0.663 18.357 19.000 0.033 0.000 0.801 43 A HN 0.531 nan 8.150 nan 0.000 0.452 44 D N -0.342 120.082 120.400 0.040 0.000 2.123 44 D HA -0.105 4.533 4.640 -0.004 0.000 0.200 44 D C 2.258 178.577 176.300 0.032 0.000 0.976 44 D CA 1.914 55.931 54.000 0.027 0.000 0.831 44 D CB -0.360 40.457 40.800 0.027 0.000 0.974 44 D HN 0.447 nan 8.370 nan 0.000 0.469 45 V N -1.490 118.456 119.914 0.053 0.000 2.535 45 V HA 0.319 4.437 4.120 -0.004 0.000 0.246 45 V C 0.967 177.077 176.094 0.027 0.000 1.045 45 V CA 1.102 63.433 62.300 0.051 0.000 1.058 45 V CB -0.360 31.518 31.823 0.092 0.000 0.689 45 V HN 0.094 nan 8.190 nan 0.000 0.461 46 A N 1.405 124.231 122.820 0.010 0.000 3.030 46 A HA 0.766 5.084 4.320 -0.004 0.000 0.335 46 A C -2.866 174.703 177.584 -0.025 0.000 1.089 46 A CA -1.413 50.614 52.037 -0.017 0.000 0.807 46 A CB 0.113 19.087 19.000 -0.044 0.000 1.099 46 A HN 0.419 nan 8.150 nan 0.000 0.474 47 P HA 0.307 nan 4.420 nan 0.000 0.264 47 P C 1.211 178.487 177.300 -0.041 0.000 1.193 47 P CA 1.993 65.079 63.100 -0.023 0.000 0.763 47 P CB 0.898 32.585 31.700 -0.022 0.000 0.810 48 G N 1.265 110.037 108.800 -0.047 0.000 2.199 48 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.254 48 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.254 48 G C 0.137 174.972 174.900 -0.107 0.000 0.982 48 G CA -0.137 44.920 45.100 -0.073 0.000 0.632 48 G HN 0.485 nan 8.290 nan 0.000 0.529 49 K N 0.789 121.128 120.400 -0.101 0.000 2.098 49 K HA 0.775 5.093 4.320 -0.004 0.000 0.258 49 K C -0.100 176.371 176.600 -0.214 0.000 0.973 49 K CA -0.312 55.870 56.287 -0.175 0.000 0.898 49 K CB 1.672 34.080 32.500 -0.152 0.000 1.057 49 K HN 0.158 nan 8.250 nan 0.000 0.447 50 S N 1.234 116.704 115.700 -0.383 0.000 2.566 50 S HA 0.491 4.959 4.470 -0.004 0.000 0.298 50 S C -0.021 174.392 174.600 -0.312 0.000 1.083 50 S CA -0.849 57.098 58.200 -0.422 0.000 0.978 50 S CB 1.111 64.004 63.200 -0.513 0.000 1.073 50 S HN 0.303 nan 8.310 nan 0.000 0.491 51 I N 2.496 122.870 120.570 -0.327 0.000 2.618 51 I HA 0.486 4.654 4.170 -0.004 0.000 0.284 51 I C 0.946 177.153 176.117 0.150 0.000 1.146 51 I CA 0.670 61.871 61.300 -0.165 0.000 1.425 51 I CB -0.378 37.446 38.000 -0.294 0.000 1.383 51 I HN 0.826 nan 8.210 nan 0.000 0.562 52 G N 2.719 111.645 108.800 0.211 0.000 2.519 52 G HA2 0.515 4.473 3.960 -0.004 0.000 0.292 52 G HA3 0.515 4.473 3.960 -0.004 0.000 0.292 52 G C -0.079 174.915 174.900 0.157 0.000 1.507 52 G CA 0.142 45.364 45.100 0.204 0.000 0.806 52 G HN 0.964 nan 8.290 nan 0.000 0.523 53 G N -0.317 108.586 108.800 0.172 0.000 2.255 53 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.196 53 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.196 53 G C -0.088 174.898 174.900 0.144 0.000 0.998 53 G CA 0.309 45.526 45.100 0.196 0.000 0.656 53 G HN 0.798 nan 8.290 nan 0.000 0.490 54 D N 0.760 121.239 120.400 0.131 0.000 2.372 54 D HA 0.355 4.993 4.640 -0.004 0.000 0.243 54 D C 1.019 177.377 176.300 0.098 0.000 1.121 54 D CA 0.023 54.091 54.000 0.112 0.000 0.898 54 D CB 1.261 42.139 40.800 0.131 0.000 1.202 54 D HN 0.284 nan 8.370 nan 0.000 0.428 55 I N 1.687 122.300 120.570 0.072 0.000 2.648 55 I HA -0.048 4.119 4.170 -0.004 0.000 0.284 55 I C 0.259 176.449 176.117 0.123 0.000 1.153 55 I CA 0.060 61.398 61.300 0.064 0.000 1.426 55 I CB 0.282 38.295 38.000 0.023 0.000 1.381 55 I HN 0.184 nan 8.210 nan 0.000 0.571 56 F N 5.694 125.641 119.950 -0.006 0.000 2.411 56 F HA 0.222 4.746 4.527 -0.005 0.000 0.352 56 F C 1.349 177.128 175.800 -0.035 0.000 1.123 56 F CA -0.598 57.388 58.000 -0.023 0.000 1.044 56 F CB 1.396 40.397 39.000 0.002 0.000 1.135 56 F HN 0.560 nan 8.300 nan 0.000 0.461 57 S N 3.184 118.461 115.700 -0.704 0.000 2.453 57 S HA -0.120 4.347 4.470 -0.004 0.000 0.231 57 S C 0.913 175.208 174.600 -0.508 0.000 1.005 57 S CA 0.872 58.789 58.200 -0.471 0.000 0.949 57 S CB -0.635 62.328 63.200 -0.395 0.000 0.774 57 S HN 0.852 nan 8.310 nan 0.000 0.510 58 N N 1.576 119.702 118.700 -0.957 0.000 2.714 58 N HA -0.211 4.527 4.740 -0.004 0.000 0.253 58 N C 0.651 175.968 175.510 -0.322 0.000 1.024 58 N CA 0.833 53.588 53.050 -0.491 0.000 0.726 58 N CB -1.376 36.960 38.487 -0.251 0.000 0.908 58 N HN 0.700 nan 8.380 nan 0.000 0.542 59 R N 0.295 120.583 120.500 -0.354 0.000 2.092 59 R HA -0.091 4.246 4.340 -0.004 0.000 0.231 59 R C 0.819 177.046 176.300 -0.122 0.000 1.119 59 R CA 1.749 57.725 56.100 -0.206 0.000 0.970 59 R CB 0.003 30.185 30.300 -0.197 0.000 0.864 59 R HN 0.556 nan 8.270 nan 0.000 0.440 60 E N -0.776 119.371 120.200 -0.089 0.000 2.489 60 E HA 0.101 4.448 4.350 -0.004 0.000 0.193 60 E C 0.535 177.111 176.600 -0.041 0.000 1.057 60 E CA 0.333 56.715 56.400 -0.031 0.000 0.866 60 E CB 0.499 30.220 29.700 0.034 0.000 0.916 60 E HN 0.601 nan 8.360 nan 0.000 0.500 61 G N 2.286 111.034 108.800 -0.087 0.000 2.283 61 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.280 61 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.280 61 G C 0.760 175.585 174.900 -0.125 0.000 1.029 61 G CA 0.753 45.791 45.100 -0.104 0.000 0.840 61 G HN 0.268 nan 8.290 nan 0.000 0.505 62 K N -1.243 119.065 120.400 -0.153 0.000 2.365 62 K HA 0.224 4.542 4.320 -0.004 0.000 0.197 62 K C 1.189 177.534 176.600 -0.426 0.000 1.042 62 K CA 0.319 56.515 56.287 -0.151 0.000 0.987 62 K CB 0.165 32.716 32.500 0.085 0.000 0.779 62 K HN 0.463 nan 8.250 nan 0.000 0.484 63 L N 2.563 123.370 121.223 -0.695 0.000 2.343 63 L HA 0.284 4.621 4.340 -0.004 0.000 0.275 63 L C -2.233 174.343 176.870 -0.490 0.000 1.056 63 L CA -2.442 51.795 54.840 -1.005 0.000 0.804 63 L CB 0.848 41.794 42.059 -1.855 0.000 1.203 63 L HN -0.114 nan 8.230 nan 0.000 0.440 64 P HA 0.083 nan 4.420 nan 0.000 0.271 64 P C -0.220 177.200 177.300 0.199 0.000 1.226 64 P CA -0.101 63.017 63.100 0.031 0.000 0.765 64 P CB 0.793 32.571 31.700 0.130 0.000 0.835 65 G N 2.583 111.451 108.800 0.113 0.000 2.451 65 G HA2 0.556 4.514 3.960 -0.004 0.000 0.303 65 G HA3 0.556 4.514 3.960 -0.004 0.000 0.303 65 G C -0.871 174.073 174.900 0.074 0.000 1.166 65 G CA -0.390 44.783 45.100 0.122 0.000 0.884 65 G HN 0.574 nan 8.290 nan 0.000 0.514 66 K N 0.158 120.581 120.400 0.039 0.000 2.589 66 K HA 0.276 4.594 4.320 -0.004 0.000 0.265 66 K C -0.675 175.908 176.600 -0.029 0.000 0.935 66 K CA -0.604 55.682 56.287 -0.001 0.000 0.850 66 K CB 1.843 34.333 32.500 -0.016 0.000 1.372 66 K HN 0.535 nan 8.250 nan 0.000 0.420 67 S N 0.963 116.645 115.700 -0.029 0.000 2.575 67 S HA 0.255 4.722 4.470 -0.004 0.000 0.295 67 S C 1.035 175.600 174.600 -0.060 0.000 1.267 67 S CA 2.017 60.194 58.200 -0.037 0.000 1.074 67 S CB -0.040 63.142 63.200 -0.029 0.000 0.829 67 S HN 0.902 nan 8.310 nan 0.000 0.497 68 G N 3.784 112.545 108.800 -0.066 0.000 2.153 68 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.252 68 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.252 68 G C 0.064 174.883 174.900 -0.136 0.000 0.994 68 G CA 0.519 45.567 45.100 -0.088 0.000 0.698 68 G HN 0.780 nan 8.290 nan 0.000 0.521 69 R N 0.914 121.325 120.500 -0.149 0.000 2.265 69 R HA 0.576 4.913 4.340 -0.004 0.000 0.319 69 R C 0.320 176.458 176.300 -0.269 0.000 1.006 69 R CA 0.364 56.309 56.100 -0.259 0.000 0.880 69 R CB 0.671 30.808 30.300 -0.272 0.000 1.077 69 R HN 0.321 nan 8.270 nan 0.000 0.454 70 T N 0.400 114.733 114.554 -0.368 0.000 2.908 70 T HA 0.492 4.840 4.350 -0.004 0.000 0.290 70 T C -0.824 173.607 174.700 -0.447 0.000 1.034 70 T CA -0.764 61.172 62.100 -0.274 0.000 1.010 70 T CB 1.114 69.880 68.868 -0.170 0.000 1.068 70 T HN 0.545 nan 8.240 nan 0.000 0.481 71 W N 0.890 122.106 121.300 -0.141 0.000 2.573 71 W HA 0.705 5.362 4.660 -0.004 0.000 0.326 71 W C 0.583 176.989 176.519 -0.189 0.000 1.049 71 W CA -0.918 56.334 57.345 -0.156 0.000 1.220 71 W CB 1.793 31.236 29.460 -0.028 0.000 1.373 71 W HN 0.542 nan 8.180 nan 0.000 0.507 72 R N 1.372 121.754 120.500 -0.196 0.000 2.888 72 R HA 0.533 4.870 4.340 -0.004 0.000 0.266 72 R C -0.760 175.375 176.300 -0.274 0.000 1.020 72 R CA -1.178 54.717 56.100 -0.342 0.000 0.963 72 R CB 2.495 32.374 30.300 -0.701 0.000 1.197 72 R HN 0.611 nan 8.270 nan 0.000 0.481 73 E N 0.246 120.444 120.200 -0.002 0.000 2.369 73 E HA 0.796 5.144 4.350 -0.004 0.000 0.270 73 E C -1.658 175.089 176.600 0.245 0.000 0.909 73 E CA -1.220 55.280 56.400 0.167 0.000 0.775 73 E CB 2.273 32.105 29.700 0.220 0.000 1.270 73 E HN 0.568 nan 8.360 nan 0.000 0.445 74 A N 1.908 124.865 122.820 0.229 0.000 2.549 74 A HA 0.475 4.793 4.320 -0.004 0.000 0.297 74 A C -1.508 176.171 177.584 0.159 0.000 1.061 74 A CA -0.957 51.159 52.037 0.131 0.000 0.690 74 A CB 1.445 20.339 19.000 -0.177 0.000 1.287 74 A HN 0.640 nan 8.150 nan 0.000 0.402 75 D N 1.106 121.634 120.400 0.215 0.000 2.382 75 D HA 0.467 5.105 4.640 -0.004 0.000 0.245 75 D C 0.008 176.395 176.300 0.144 0.000 1.120 75 D CA 0.542 54.621 54.000 0.131 0.000 0.890 75 D CB 0.657 41.478 40.800 0.036 0.000 1.201 75 D HN 0.298 nan 8.370 nan 0.000 0.433 76 I N 2.067 122.627 120.570 -0.017 0.000 2.646 76 I HA 0.191 4.359 4.170 -0.004 0.000 0.299 76 I C 0.413 176.430 176.117 -0.167 0.000 1.036 76 I CA -0.604 60.585 61.300 -0.185 0.000 1.074 76 I CB 1.623 39.244 38.000 -0.632 0.000 1.258 76 I HN 0.352 nan 8.210 nan 0.000 0.430 77 N N 2.322 120.921 118.700 -0.169 0.000 2.741 77 N HA -0.293 4.445 4.740 -0.004 0.000 0.251 77 N C -0.522 174.965 175.510 -0.038 0.000 1.112 77 N CA 0.810 53.790 53.050 -0.116 0.000 0.750 77 N CB -1.726 36.681 38.487 -0.133 0.000 1.119 77 N HN 0.652 nan 8.380 nan 0.000 0.561 78 Y N 0.989 121.219 120.300 -0.117 0.000 2.316 78 Y HA 0.415 4.962 4.550 -0.004 0.000 0.331 78 Y C 1.783 177.619 175.900 -0.107 0.000 1.083 78 Y CA 0.963 59.005 58.100 -0.096 0.000 1.206 78 Y CB 0.852 39.253 38.460 -0.098 0.000 1.195 78 Y HN 0.172 nan 8.280 nan 0.000 0.497 79 T N -0.463 113.603 114.554 -0.814 0.000 3.057 79 T HA 0.300 4.647 4.350 -0.004 0.000 0.254 79 T C 0.092 174.308 174.700 -0.806 0.000 0.965 79 T CA 0.402 62.148 62.100 -0.590 0.000 0.978 79 T CB -0.207 68.474 68.868 -0.312 0.000 1.169 79 T HN 0.649 nan 8.240 nan 0.000 0.489 80 S N -0.620 114.454 115.700 -1.044 0.000 2.587 80 S HA 0.678 5.145 4.470 -0.004 0.000 0.269 80 S C 0.003 174.401 174.600 -0.336 0.000 1.154 80 S CA 0.017 57.877 58.200 -0.566 0.000 0.824 80 S CB 1.246 64.303 63.200 -0.238 0.000 1.118 80 S HN 1.780 nan 8.310 nan 0.000 0.462 81 G N 0.480 109.266 108.800 -0.023 0.000 2.582 81 G HA2 0.106 4.064 3.960 -0.004 0.000 0.222 81 G HA3 0.106 4.064 3.960 -0.004 0.000 0.222 81 G C -0.744 174.257 174.900 0.169 0.000 1.311 81 G CA -0.522 44.601 45.100 0.038 0.000 0.915 81 G HN 1.178 nan 8.290 nan 0.000 0.528 82 F N 1.664 121.764 119.950 0.251 0.000 2.545 82 F HA 0.395 4.920 4.527 -0.005 0.000 0.348 82 F C 1.941 177.953 175.800 0.353 0.000 1.163 82 F CA 0.413 58.582 58.000 0.281 0.000 1.331 82 F CB 0.408 39.523 39.000 0.192 0.000 1.138 82 F HN 0.471 nan 8.300 nan 0.000 0.602 83 R N 1.858 122.658 120.500 0.500 0.000 2.679 83 R HA 0.047 4.385 4.340 -0.004 0.000 0.268 83 R C 0.221 176.724 176.300 0.339 0.000 1.044 83 R CA -0.371 55.938 56.100 0.348 0.000 1.105 83 R CB 0.123 30.561 30.300 0.230 0.000 0.989 83 R HN 0.701 nan 8.270 nan 0.000 0.447 84 N N -0.432 118.416 118.700 0.247 0.000 2.531 84 N HA 0.018 4.755 4.740 -0.004 0.000 0.301 84 N C 0.243 175.678 175.510 -0.126 0.000 1.310 84 N CA -0.428 52.693 53.050 0.117 0.000 0.949 84 N CB 0.146 38.687 38.487 0.090 0.000 1.111 84 N HN 0.456 nan 8.380 nan 0.000 0.565 85 S N -3.169 112.350 115.700 -0.303 0.000 2.540 85 S HA 0.212 4.679 4.470 -0.004 0.000 0.218 85 S C -0.719 173.617 174.600 -0.440 0.000 0.977 85 S CA -0.533 57.203 58.200 -0.774 0.000 0.918 85 S CB -0.445 62.389 63.200 -0.609 0.000 0.806 85 S HN 0.461 nan 8.310 nan 0.000 0.496 86 D N 2.547 122.823 120.400 -0.206 0.000 2.193 86 D HA 0.517 5.154 4.640 -0.004 0.000 0.244 86 D C 0.012 176.274 176.300 -0.065 0.000 1.064 86 D CA -0.203 53.761 54.000 -0.060 0.000 0.845 86 D CB 0.978 41.779 40.800 0.001 0.000 1.148 86 D HN 0.151 nan 8.370 nan 0.000 0.464 87 R N 1.569 122.085 120.500 0.026 0.000 2.698 87 R HA 0.525 4.862 4.340 -0.004 0.000 0.275 87 R C -0.646 175.821 176.300 0.279 0.000 1.001 87 R CA -0.861 55.274 56.100 0.058 0.000 0.896 87 R CB 2.229 32.476 30.300 -0.090 0.000 1.218 87 R HN 0.432 nan 8.270 nan 0.000 0.462 88 I N 2.249 122.982 120.570 0.272 0.000 2.437 88 I HA 0.313 4.481 4.170 -0.004 0.000 0.298 88 I C -0.859 175.466 176.117 0.346 0.000 0.984 88 I CA -0.843 60.676 61.300 0.366 0.000 1.214 88 I CB 0.903 39.108 38.000 0.342 0.000 1.365 88 I HN 0.238 nan 8.210 nan 0.000 0.469 89 L N 8.537 129.987 121.223 0.379 0.000 2.349 89 L HA 0.429 4.766 4.340 -0.004 0.000 0.278 89 L C -1.161 176.084 176.870 0.625 0.000 0.996 89 L CA -0.639 54.401 54.840 0.334 0.000 0.825 89 L CB 1.150 43.229 42.059 0.034 0.000 1.243 89 L HN 0.558 nan 8.230 nan 0.000 0.412 90 Y N 0.797 121.378 120.300 0.469 0.000 2.477 90 Y HA 0.734 5.282 4.550 -0.004 0.000 0.347 90 Y C 0.089 175.981 175.900 -0.014 0.000 0.981 90 Y CA -1.335 56.970 58.100 0.341 0.000 1.033 90 Y CB 1.348 39.984 38.460 0.293 0.000 1.245 90 Y HN 0.549 nan 8.280 nan 0.000 0.455 91 S N 0.520 115.951 115.700 -0.448 0.000 2.713 91 S HA 0.341 4.808 4.470 -0.004 0.000 0.283 91 S C 0.781 174.866 174.600 -0.857 0.000 1.161 91 S CA -0.152 57.393 58.200 -1.092 0.000 0.999 91 S CB 1.222 63.436 63.200 -1.644 0.000 1.039 91 S HN 1.003 nan 8.310 nan 0.000 0.548 92 S N -0.108 115.080 115.700 -0.853 0.000 2.474 92 S HA -0.081 4.386 4.470 -0.004 0.000 0.235 92 S C 0.697 174.665 174.600 -1.054 0.000 0.997 92 S CA 0.783 58.454 58.200 -0.882 0.000 0.949 92 S CB -0.699 62.183 63.200 -0.530 0.000 0.766 92 S HN 0.892 nan 8.310 nan 0.000 0.517 93 D N -0.933 118.990 120.400 -0.794 0.000 2.424 93 D HA 0.066 4.704 4.640 -0.004 0.000 0.220 93 D C -0.286 175.859 176.300 -0.258 0.000 1.150 93 D CA -0.756 52.928 54.000 -0.527 0.000 0.831 93 D CB -1.231 39.421 40.800 -0.247 0.000 0.981 93 D HN 0.609 nan 8.370 nan 0.000 0.500 94 W N 0.131 121.406 121.300 -0.043 0.000 3.382 94 W HA -0.219 4.439 4.660 -0.003 0.000 0.323 94 W C -0.340 176.219 176.519 0.067 0.000 1.237 94 W CA -0.615 56.756 57.345 0.044 0.000 0.652 94 W CB -2.206 27.292 29.460 0.064 0.000 2.310 94 W HN 0.045 nan 8.180 nan 0.000 1.304 95 L N 2.163 123.487 121.223 0.170 0.000 2.453 95 L HA 0.189 4.527 4.340 -0.004 0.000 0.272 95 L C 0.861 177.994 176.870 0.439 0.000 1.182 95 L CA -0.046 54.966 54.840 0.287 0.000 0.858 95 L CB 0.136 42.413 42.059 0.362 0.000 1.120 95 L HN -0.096 nan 8.230 nan 0.000 0.474 96 I N 3.748 124.569 120.570 0.418 0.000 2.436 96 I HA 0.359 4.527 4.170 -0.004 0.000 0.289 96 I C -0.461 175.872 176.117 0.361 0.000 1.010 96 I CA -0.538 61.030 61.300 0.447 0.000 1.098 96 I CB 1.324 39.504 38.000 0.299 0.000 1.266 96 I HN 0.367 nan 8.210 nan 0.000 0.434 97 Y N 4.440 124.916 120.300 0.293 0.000 2.598 97 Y HA 0.579 5.126 4.550 -0.004 0.000 0.340 97 Y C 0.271 176.271 175.900 0.166 0.000 1.038 97 Y CA -0.883 57.322 58.100 0.174 0.000 1.100 97 Y CB 2.095 40.602 38.460 0.078 0.000 1.281 97 Y HN 0.485 nan 8.280 nan 0.000 0.488 98 K N -0.365 120.157 120.400 0.204 0.000 2.385 98 K HA 0.797 5.114 4.320 -0.004 0.000 0.248 98 K C -1.381 175.251 176.600 0.053 0.000 0.955 98 K CA -0.783 55.544 56.287 0.068 0.000 0.816 98 K CB 2.386 34.582 32.500 -0.506 0.000 1.250 98 K HN 0.580 nan 8.250 nan 0.000 0.434 99 T N 0.181 114.742 114.554 0.013 0.000 2.893 99 T HA 0.320 4.667 4.350 -0.004 0.000 0.293 99 T C -0.203 174.421 174.700 -0.127 0.000 1.027 99 T CA -0.471 61.510 62.100 -0.199 0.000 0.988 99 T CB 1.417 69.981 68.868 -0.507 0.000 1.043 99 T HN 0.761 nan 8.240 nan 0.000 0.461 100 T N 0.047 114.510 114.554 -0.152 0.000 3.182 100 T HA 0.286 4.633 4.350 -0.004 0.000 0.277 100 T C -0.075 174.538 174.700 -0.146 0.000 1.013 100 T CA -0.289 61.761 62.100 -0.083 0.000 0.900 100 T CB -0.198 68.659 68.868 -0.020 0.000 1.098 100 T HN 0.642 nan 8.240 nan 0.000 0.543 101 D N -0.407 119.870 120.400 -0.205 0.000 2.908 101 D HA 0.130 4.767 4.640 -0.004 0.000 0.361 101 D C -0.230 176.035 176.300 -0.059 0.000 1.416 101 D CA -0.780 53.149 54.000 -0.119 0.000 0.796 101 D CB -1.353 39.399 40.800 -0.081 0.000 1.185 101 D HN 0.409 nan 8.370 nan 0.000 0.451 102 H N -0.004 118.942 119.070 -0.206 0.000 2.748 102 H HA -0.246 4.307 4.556 -0.005 0.000 0.322 102 H C -0.437 174.846 175.328 -0.075 0.000 1.208 102 H CA 0.912 56.832 56.048 -0.213 0.000 1.151 102 H CB -2.094 27.678 29.762 0.017 0.000 1.505 102 H HN 0.326 nan 8.280 nan 0.000 0.429 103 Y N -3.693 116.540 120.300 -0.112 0.000 4.604 103 Y HA -0.413 4.135 4.550 -0.004 0.000 0.230 103 Y C 1.695 177.442 175.900 -0.255 0.000 1.066 103 Y CA 1.155 59.116 58.100 -0.232 0.000 1.990 103 Y CB -2.052 36.557 38.460 0.247 0.000 1.619 103 Y HN 0.601 nan 8.280 nan 0.000 0.649 104 Q N 0.186 119.909 119.800 -0.130 0.000 2.096 104 Q HA 0.016 4.354 4.340 -0.004 0.000 0.197 104 Q C 1.158 177.047 176.000 -0.185 0.000 0.964 104 Q CA 1.530 57.293 55.803 -0.066 0.000 0.838 104 Q CB 0.325 29.054 28.738 -0.014 0.000 0.906 104 Q HN 0.616 nan 8.270 nan 0.000 0.444 105 T N -2.213 112.102 114.554 -0.398 0.000 2.906 105 T HA 0.647 4.994 4.350 -0.004 0.000 0.295 105 T C -0.889 173.445 174.700 -0.609 0.000 1.075 105 T CA -0.839 61.069 62.100 -0.319 0.000 1.005 105 T CB 1.358 70.159 68.868 -0.112 0.000 1.136 105 T HN -0.040 nan 8.240 nan 0.000 0.498 106 F N -0.102 119.864 119.950 0.027 0.000 2.576 106 F HA 0.687 5.213 4.527 -0.003 0.000 0.313 106 F C 0.265 176.131 175.800 0.110 0.000 1.078 106 F CA -0.807 57.233 58.000 0.067 0.000 0.921 106 F CB 2.820 41.859 39.000 0.067 0.000 1.232 106 F HN 0.623 nan 8.300 nan 0.000 0.459 107 T N 1.446 116.146 114.554 0.243 0.000 2.841 107 T HA 0.266 4.614 4.350 -0.004 0.000 0.285 107 T C -0.725 173.875 174.700 -0.167 0.000 0.991 107 T CA -0.956 61.169 62.100 0.043 0.000 0.966 107 T CB 1.537 70.363 68.868 -0.070 0.000 0.962 107 T HN 0.512 nan 8.240 nan 0.000 0.438 108 K N 3.310 123.427 120.400 -0.471 0.000 2.368 108 K HA 0.308 4.625 4.320 -0.004 0.000 0.282 108 K C 0.764 177.136 176.600 -0.381 0.000 1.035 108 K CA -0.173 55.570 56.287 -0.907 0.000 0.973 108 K CB 0.218 32.206 32.500 -0.853 0.000 0.957 108 K HN 0.740 nan 8.250 nan 0.000 0.474 109 I N 0.132 120.540 120.570 -0.270 0.000 4.526 109 I HA 0.281 4.449 4.170 -0.004 0.000 0.330 109 I C 0.106 176.194 176.117 -0.049 0.000 1.323 109 I CA -0.689 60.539 61.300 -0.120 0.000 1.218 109 I CB 0.418 38.371 38.000 -0.079 0.000 1.233 109 I HN 0.302 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.488 120.500 -0.021 0.000 2.786 110 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 110 R CA 0.000 56.118 56.100 0.031 0.000 0.921 110 R CB 0.000 30.346 30.300 0.077 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535