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 3ngh_1_B DATA FIRST_RESID 6 DATA SEQUENCE GPRESKLSKQ EGQNYGFFLR IEKDTDGHLI RVIEEGSPAE KAGLLDGDRV DATA SEQUENCE LRINGVFVDK EEHAQVVELV RKSGNSVTLL VLDGDSYEKA VKNQVDLKEL DATA SEQUENCE DQEAKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.915 174.900 0.026 0.000 0.946 6 G CA 0.000 45.113 45.100 0.022 0.000 0.502 7 P HA 0.458 nan 4.420 nan 0.000 0.269 7 P C -0.561 176.749 177.300 0.016 0.000 1.215 7 P CA -0.005 63.116 63.100 0.034 0.000 0.780 7 P CB 0.515 32.245 31.700 0.048 0.000 0.898 8 R N 0.694 121.198 120.500 0.005 0.000 2.740 8 R HA 0.407 4.747 4.340 -0.000 0.000 0.282 8 R C -0.287 176.003 176.300 -0.017 0.000 0.969 8 R CA -0.781 55.314 56.100 -0.008 0.000 0.918 8 R CB 1.802 32.090 30.300 -0.020 0.000 1.175 8 R HN 0.423 nan 8.270 nan 0.000 0.464 9 E N 1.140 121.329 120.200 -0.018 0.000 2.130 9 E HA 0.186 4.536 4.350 -0.000 0.000 0.284 9 E C -0.765 175.808 176.600 -0.044 0.000 1.018 9 E CA -0.126 56.258 56.400 -0.027 0.000 0.817 9 E CB 1.324 31.015 29.700 -0.016 0.000 1.078 9 E HN 0.386 nan 8.360 nan 0.000 0.396 10 S N 3.634 119.291 115.700 -0.071 0.000 2.442 10 S HA 0.262 4.731 4.470 -0.000 0.000 0.297 10 S C -0.308 174.237 174.600 -0.092 0.000 1.131 10 S CA -0.709 57.438 58.200 -0.089 0.000 1.092 10 S CB 0.909 64.029 63.200 -0.134 0.000 0.998 10 S HN 0.308 nan 8.310 nan 0.000 0.478 11 K N 3.320 123.681 120.400 -0.065 0.000 2.354 11 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 11 K C -1.199 175.375 176.600 -0.044 0.000 1.062 11 K CA -0.562 55.695 56.287 -0.049 0.000 0.971 11 K CB 0.623 33.111 32.500 -0.020 0.000 1.305 11 K HN 0.337 nan 8.250 nan 0.000 0.449 12 L N 1.403 122.573 121.223 -0.089 0.000 2.326 12 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 12 L C 0.426 177.366 176.870 0.117 0.000 1.092 12 L CA 0.202 55.005 54.840 -0.062 0.000 0.810 12 L CB 1.527 43.362 42.059 -0.372 0.000 1.153 12 L HN 0.410 nan 8.230 nan 0.000 0.439 13 S N 2.828 118.668 115.700 0.234 0.000 2.541 13 S HA 0.843 5.313 4.470 -0.000 0.000 0.280 13 S C -1.068 173.679 174.600 0.245 0.000 1.112 13 S CA -0.790 57.550 58.200 0.233 0.000 0.925 13 S CB 1.004 64.272 63.200 0.114 0.000 1.067 13 S HN 0.656 nan 8.310 nan 0.000 0.479 14 K N 2.427 122.910 120.400 0.139 0.000 2.509 14 K HA 0.536 4.856 4.320 -0.000 0.000 0.266 14 K C -1.023 175.556 176.600 -0.033 0.000 0.987 14 K CA -1.158 55.127 56.287 -0.004 0.000 0.868 14 K CB 0.830 33.192 32.500 -0.229 0.000 1.421 14 K HN 0.456 nan 8.250 nan 0.000 0.444 15 Q N 1.135 120.909 119.800 -0.043 0.000 2.368 15 Q HA 0.041 4.381 4.340 -0.000 0.000 0.237 15 Q C -0.475 175.486 176.000 -0.065 0.000 0.987 15 Q CA -0.073 55.707 55.803 -0.038 0.000 0.896 15 Q CB 0.908 29.629 28.738 -0.028 0.000 1.241 15 Q HN 0.693 nan 8.270 nan 0.000 0.485 16 E N -0.301 119.870 120.200 -0.047 0.000 2.465 16 E HA 0.150 4.499 4.350 -0.000 0.000 0.260 16 E C 0.738 177.303 176.600 -0.059 0.000 0.980 16 E CA 1.292 57.660 56.400 -0.053 0.000 0.927 16 E CB -0.211 29.469 29.700 -0.034 0.000 0.934 16 E HN 0.741 nan 8.360 nan 0.000 0.459 17 G N 3.226 111.982 108.800 -0.074 0.000 2.225 17 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 17 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 17 G C 0.325 175.178 174.900 -0.079 0.000 0.988 17 G CA 0.434 45.494 45.100 -0.068 0.000 0.625 17 G HN 0.677 nan 8.290 nan 0.000 0.527 18 Q N 0.529 120.271 119.800 -0.097 0.000 2.312 18 Q HA 0.451 4.791 4.340 -0.000 0.000 0.236 18 Q C -0.155 175.748 176.000 -0.163 0.000 0.965 18 Q CA -0.607 55.135 55.803 -0.102 0.000 0.894 18 Q CB 0.329 29.015 28.738 -0.087 0.000 1.225 18 Q HN 0.396 nan 8.270 nan 0.000 0.478 19 N N 1.155 119.782 118.700 -0.121 0.000 2.466 19 N HA 0.107 4.847 4.740 -0.000 0.000 0.294 19 N C -0.059 175.400 175.510 -0.085 0.000 1.129 19 N CA -0.163 52.805 53.050 -0.136 0.000 0.931 19 N CB 0.590 39.049 38.487 -0.046 0.000 1.193 19 N HN 0.580 nan 8.380 nan 0.000 0.500 20 Y N 0.771 121.109 120.300 0.063 0.000 2.293 20 Y HA 0.029 4.578 4.550 -0.000 0.000 0.291 20 Y C 1.794 177.816 175.900 0.204 0.000 1.137 20 Y CA 1.307 59.504 58.100 0.162 0.000 1.202 20 Y CB -0.286 38.362 38.460 0.313 0.000 0.990 20 Y HN 0.852 nan 8.280 nan 0.000 0.537 21 G N -0.190 108.796 108.800 0.309 0.000 2.207 21 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 21 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 21 G C -0.325 174.787 174.900 0.354 0.000 1.053 21 G CA -0.015 45.243 45.100 0.264 0.000 0.764 21 G HN 0.477 nan 8.290 nan 0.000 0.495 22 F N -1.574 118.510 119.950 0.224 0.000 2.645 22 F HA 0.880 5.406 4.527 -0.000 0.000 0.310 22 F C -1.278 174.799 175.800 0.461 0.000 1.102 22 F CA -2.561 55.566 58.000 0.212 0.000 0.952 22 F CB 1.025 40.092 39.000 0.111 0.000 1.326 22 F HN -0.055 nan 8.300 nan 0.000 0.456 23 F N 2.521 122.519 119.950 0.081 0.000 2.470 23 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 23 F C -0.391 175.489 175.800 0.134 0.000 1.072 23 F CA -1.899 56.094 58.000 -0.011 0.000 0.989 23 F CB 1.839 40.861 39.000 0.037 0.000 1.193 23 F HN 0.451 nan 8.300 nan 0.000 0.481 24 L N 3.419 124.795 121.223 0.255 0.000 2.322 24 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 24 L C -0.064 177.014 176.870 0.345 0.000 1.014 24 L CA -0.553 54.469 54.840 0.303 0.000 0.815 24 L CB 1.737 43.921 42.059 0.208 0.000 1.247 24 L HN 0.545 nan 8.230 nan 0.000 0.421 25 R N 3.064 123.723 120.500 0.266 0.000 2.795 25 R HA 0.580 4.920 4.340 -0.000 0.000 0.275 25 R C -1.224 175.110 176.300 0.057 0.000 0.981 25 R CA -0.998 55.174 56.100 0.119 0.000 0.917 25 R CB 2.667 33.029 30.300 0.103 0.000 1.202 25 R HN 0.394 nan 8.270 nan 0.000 0.469 26 I N 2.639 123.143 120.570 -0.109 0.000 2.321 26 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 26 I C -0.060 176.022 176.117 -0.060 0.000 0.998 26 I CA -0.042 61.203 61.300 -0.091 0.000 1.227 26 I CB 1.383 39.290 38.000 -0.156 0.000 1.368 26 I HN 0.490 nan 8.210 nan 0.000 0.466 27 E N 5.100 125.279 120.200 -0.036 0.000 2.222 27 E HA 0.265 4.615 4.350 -0.000 0.000 0.267 27 E C -0.438 176.149 176.600 -0.021 0.000 0.884 27 E CA -0.982 55.404 56.400 -0.022 0.000 0.764 27 E CB 2.816 32.510 29.700 -0.011 0.000 1.169 27 E HN 0.347 nan 8.360 nan 0.000 0.413 28 K N 2.553 122.944 120.400 -0.015 0.000 2.489 28 K HA -0.100 4.220 4.320 -0.000 0.000 0.278 28 K C -0.542 176.055 176.600 -0.005 0.000 1.000 28 K CA 0.374 56.654 56.287 -0.011 0.000 1.012 28 K CB 0.239 32.734 32.500 -0.008 0.000 0.903 28 K HN 0.505 nan 8.250 nan 0.000 0.485 29 D N 1.509 121.908 120.400 -0.002 0.000 2.911 29 D HA -0.148 4.491 4.640 -0.000 0.000 0.227 29 D C -0.948 175.357 176.300 0.009 0.000 1.164 29 D CA 1.198 55.200 54.000 0.004 0.000 0.782 29 D CB -1.298 39.505 40.800 0.006 0.000 1.094 29 D HN 0.549 nan 8.370 nan 0.000 0.425 30 T N 0.805 115.361 114.554 0.003 0.000 2.879 30 T HA 0.259 4.609 4.350 -0.000 0.000 0.290 30 T C -0.455 174.247 174.700 0.003 0.000 0.993 30 T CA -0.749 61.355 62.100 0.007 0.000 0.975 30 T CB 2.190 71.053 68.868 -0.008 0.000 0.981 30 T HN -0.165 nan 8.240 nan 0.000 0.439 31 D N 1.998 122.425 120.400 0.045 0.000 2.304 31 D HA 0.557 5.197 4.640 -0.000 0.000 0.250 31 D C 0.897 177.198 176.300 0.001 0.000 1.107 31 D CA 0.927 54.975 54.000 0.081 0.000 0.885 31 D CB 1.257 42.194 40.800 0.229 0.000 1.192 31 D HN 0.962 nan 8.370 nan 0.000 0.436 32 G N 1.814 110.558 108.800 -0.094 0.000 2.710 32 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.668 32 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.668 32 G C -0.941 173.740 174.900 -0.365 0.000 1.320 32 G CA -0.900 44.051 45.100 -0.247 0.000 0.860 32 G HN 0.607 nan 8.290 nan 0.000 0.538 33 H N 0.151 119.158 119.070 -0.104 0.000 2.685 33 H HA 0.428 4.984 4.556 -0.000 0.000 0.286 33 H C 0.509 175.800 175.328 -0.061 0.000 1.102 33 H CA -0.226 55.802 56.048 -0.033 0.000 1.254 33 H CB 0.521 30.272 29.762 -0.019 0.000 1.397 33 H HN 0.377 nan 8.280 nan 0.000 0.473 34 L N 4.871 126.129 121.223 0.058 0.000 2.290 34 L HA 0.254 4.594 4.340 -0.000 0.000 0.284 34 L C 0.621 177.554 176.870 0.105 0.000 1.078 34 L CA -0.420 54.429 54.840 0.015 0.000 0.815 34 L CB 0.939 43.002 42.059 0.007 0.000 1.162 34 L HN 0.413 nan 8.230 nan 0.000 0.435 35 I N 4.948 125.557 120.570 0.065 0.000 2.396 35 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 35 I C 0.278 176.455 176.117 0.100 0.000 1.056 35 I CA -0.107 61.269 61.300 0.127 0.000 1.365 35 I CB 0.241 38.226 38.000 -0.025 0.000 1.407 35 I HN 0.563 nan 8.210 nan 0.000 0.509 36 R N 3.708 124.307 120.500 0.166 0.000 2.905 36 R HA 0.494 4.834 4.340 -0.000 0.000 0.260 36 R C -0.479 175.814 176.300 -0.012 0.000 1.086 36 R CA -1.075 55.062 56.100 0.061 0.000 0.978 36 R CB 1.740 32.076 30.300 0.061 0.000 1.215 36 R HN 0.308 nan 8.270 nan 0.000 0.480 37 V N 1.244 121.061 119.914 -0.162 0.000 5.830 37 V HA -0.229 3.890 4.120 -0.000 0.000 0.274 37 V C 0.207 176.195 176.094 -0.177 0.000 0.632 37 V CA 0.660 62.759 62.300 -0.336 0.000 0.594 37 V CB -2.065 29.183 31.823 -0.958 0.000 0.249 37 V HN 0.540 nan 8.190 nan 0.000 0.697 38 I N 1.501 122.044 120.570 -0.044 0.000 2.421 38 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 38 I C 1.004 177.124 176.117 0.006 0.000 1.089 38 I CA 0.464 61.785 61.300 0.034 0.000 1.354 38 I CB 0.540 38.553 38.000 0.023 0.000 1.413 38 I HN 0.478 nan 8.210 nan 0.000 0.513 39 E N 6.718 126.940 120.200 0.035 0.000 2.392 39 E HA -0.017 4.333 4.350 -0.000 0.000 0.264 39 E C 0.173 176.789 176.600 0.026 0.000 1.024 39 E CA -0.293 56.119 56.400 0.020 0.000 0.903 39 E CB 0.691 30.419 29.700 0.047 0.000 0.963 39 E HN 0.585 nan 8.360 nan 0.000 0.432 40 E N 2.543 122.750 120.200 0.011 0.000 2.384 40 E HA 0.046 4.395 4.350 -0.000 0.000 0.266 40 E C 0.525 177.138 176.600 0.022 0.000 1.012 40 E CA 0.576 56.983 56.400 0.012 0.000 0.901 40 E CB 0.416 30.118 29.700 0.004 0.000 0.967 40 E HN 0.751 nan 8.360 nan 0.000 0.435 41 G N 3.133 111.947 108.800 0.023 0.000 2.162 41 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 41 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 41 G C 0.187 175.111 174.900 0.041 0.000 0.976 41 G CA 0.507 45.624 45.100 0.027 0.000 0.655 41 G HN 0.946 nan 8.290 nan 0.000 0.533 42 S N -0.286 115.448 115.700 0.056 0.000 2.652 42 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 42 S C -0.768 173.892 174.600 0.100 0.000 1.243 42 S CA -0.738 57.514 58.200 0.086 0.000 0.999 42 S CB 2.327 65.600 63.200 0.120 0.000 0.973 42 S HN -0.052 nan 8.310 nan 0.000 0.544 43 P HA -0.150 nan 4.420 nan 0.000 0.216 43 P C 1.630 179.015 177.300 0.142 0.000 1.154 43 P CA 2.208 65.410 63.100 0.170 0.000 0.865 43 P CB -0.349 31.527 31.700 0.294 0.000 0.789 44 A N -0.164 122.764 122.820 0.180 0.000 1.883 44 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 44 A C 2.365 179.951 177.584 0.003 0.000 1.186 44 A CA 2.073 54.153 52.037 0.072 0.000 0.624 44 A CB -1.420 17.688 19.000 0.180 0.000 0.822 44 A HN 0.205 nan 8.150 nan 0.000 0.444 45 E N -0.259 119.962 120.200 0.035 0.000 2.077 45 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 45 E C 2.008 178.610 176.600 0.003 0.000 0.989 45 E CA 1.381 57.788 56.400 0.010 0.000 0.800 45 E CB -0.100 29.613 29.700 0.021 0.000 0.746 45 E HN 0.629 nan 8.360 nan 0.000 0.452 46 K N -0.055 120.357 120.400 0.020 0.000 2.103 46 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 46 K C 1.958 178.559 176.600 0.001 0.000 1.048 46 K CA 1.194 57.490 56.287 0.016 0.000 0.930 46 K CB -0.092 32.427 32.500 0.032 0.000 0.716 46 K HN 0.091 nan 8.250 nan 0.000 0.444 47 A N 0.082 122.895 122.820 -0.011 0.000 2.167 47 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 47 A C 1.434 178.986 177.584 -0.053 0.000 1.151 47 A CA 0.999 53.014 52.037 -0.036 0.000 0.735 47 A CB -0.194 18.768 19.000 -0.064 0.000 0.802 47 A HN 0.433 nan 8.150 nan 0.000 0.467 48 G N -1.405 107.365 108.800 -0.051 0.000 2.144 48 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 48 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 48 G C 0.037 174.892 174.900 -0.075 0.000 0.988 48 G CA -0.003 45.066 45.100 -0.052 0.000 0.659 48 G HN 0.376 nan 8.290 nan 0.000 0.522 49 L N 0.264 121.422 121.223 -0.109 0.000 2.456 49 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 49 L C 0.796 177.611 176.870 -0.092 0.000 1.189 49 L CA 0.095 54.848 54.840 -0.145 0.000 0.846 49 L CB 0.698 42.602 42.059 -0.257 0.000 1.111 49 L HN 0.119 nan 8.230 nan 0.000 0.475 50 L N 2.404 123.576 121.223 -0.085 0.000 2.386 50 L HA 0.346 4.686 4.340 -0.000 0.000 0.271 50 L C -0.008 176.831 176.870 -0.051 0.000 0.993 50 L CA -0.747 54.060 54.840 -0.054 0.000 0.819 50 L CB 2.119 44.153 42.059 -0.041 0.000 1.294 50 L HN 0.576 nan 8.230 nan 0.000 0.414 51 D N 1.890 122.269 120.400 -0.036 0.000 2.488 51 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 51 D C 1.038 177.320 176.300 -0.030 0.000 1.138 51 D CA 1.763 55.746 54.000 -0.028 0.000 0.873 51 D CB 1.142 41.927 40.800 -0.026 0.000 1.183 51 D HN 0.828 nan 8.370 nan 0.000 0.458 52 G N 3.496 112.278 108.800 -0.030 0.000 2.195 52 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 52 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 52 G C 0.229 175.086 174.900 -0.071 0.000 0.984 52 G CA 0.168 45.243 45.100 -0.042 0.000 0.633 52 G HN 0.618 nan 8.290 nan 0.000 0.525 53 D N 0.596 120.952 120.400 -0.072 0.000 2.449 53 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 53 D C 0.963 177.178 176.300 -0.142 0.000 1.149 53 D CA 0.390 54.334 54.000 -0.093 0.000 0.878 53 D CB 0.476 41.215 40.800 -0.101 0.000 1.198 53 D HN 0.236 nan 8.370 nan 0.000 0.446 54 R N 0.485 120.868 120.500 -0.195 0.000 2.460 54 R HA 0.417 4.757 4.340 -0.000 0.000 0.303 54 R C -0.897 175.331 176.300 -0.120 0.000 0.968 54 R CA -0.780 55.153 56.100 -0.278 0.000 0.889 54 R CB 1.519 31.367 30.300 -0.752 0.000 1.123 54 R HN 0.103 nan 8.270 nan 0.000 0.455 55 V N 6.078 125.950 119.914 -0.069 0.000 2.405 55 V HA 0.063 4.182 4.120 -0.000 0.000 0.264 55 V C 1.222 177.292 176.094 -0.040 0.000 1.048 55 V CA 0.151 62.424 62.300 -0.044 0.000 0.966 55 V CB 0.308 32.109 31.823 -0.036 0.000 1.015 55 V HN 0.699 nan 8.190 nan 0.000 0.477 56 L N 4.201 125.406 121.223 -0.030 0.000 2.221 56 L HA 0.283 4.623 4.340 -0.000 0.000 0.202 56 L C 1.054 177.820 176.870 -0.173 0.000 1.074 56 L CA 0.833 55.632 54.840 -0.069 0.000 0.795 56 L CB -0.010 42.130 42.059 0.136 0.000 0.960 56 L HN 0.500 nan 8.230 nan 0.000 0.458 57 R N -0.289 120.181 120.500 -0.049 0.000 2.725 57 R HA 0.638 4.978 4.340 -0.000 0.000 0.277 57 R C -1.272 175.005 176.300 -0.038 0.000 0.987 57 R CA -0.565 55.523 56.100 -0.019 0.000 0.901 57 R CB 2.755 33.102 30.300 0.077 0.000 1.207 57 R HN -0.062 nan 8.270 nan 0.000 0.463 58 I N 1.905 122.454 120.570 -0.036 0.000 2.447 58 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 58 I C -0.321 175.788 176.117 -0.014 0.000 1.023 58 I CA -0.600 60.678 61.300 -0.037 0.000 1.083 58 I CB 1.781 39.749 38.000 -0.052 0.000 1.245 58 I HN 0.759 nan 8.210 nan 0.000 0.434 59 N N 4.817 123.511 118.700 -0.011 0.000 2.707 59 N HA -0.244 4.496 4.740 -0.000 0.000 0.253 59 N C 0.990 176.508 175.510 0.014 0.000 0.998 59 N CA 0.607 53.658 53.050 0.001 0.000 0.751 59 N CB -0.601 37.888 38.487 0.004 0.000 0.920 59 N HN 1.166 nan 8.380 nan 0.000 0.539 60 G N -2.407 106.405 108.800 0.021 0.000 2.205 60 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 60 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 60 G C 0.189 175.129 174.900 0.066 0.000 0.980 60 G CA 0.298 45.423 45.100 0.041 0.000 0.632 60 G HN 0.407 nan 8.290 nan 0.000 0.533 61 V N 1.560 121.508 119.914 0.056 0.000 2.465 61 V HA 0.580 4.700 4.120 -0.000 0.000 0.279 61 V C 0.388 176.543 176.094 0.102 0.000 1.045 61 V CA -0.688 61.658 62.300 0.077 0.000 0.938 61 V CB 1.309 33.156 31.823 0.040 0.000 0.986 61 V HN 0.332 nan 8.190 nan 0.000 0.467 62 F N 6.098 126.060 119.950 0.020 0.000 2.467 62 F HA 0.406 4.933 4.527 -0.000 0.000 0.362 62 F C 0.851 176.676 175.800 0.043 0.000 1.090 62 F CA -0.011 58.010 58.000 0.034 0.000 1.202 62 F CB 1.280 40.301 39.000 0.035 0.000 1.113 62 F HN 0.322 nan 8.300 nan 0.000 0.541 63 V N 1.497 121.074 119.914 -0.561 0.000 3.330 63 V HA 0.174 4.294 4.120 -0.000 0.000 0.309 63 V C 1.029 176.953 176.094 -0.282 0.000 1.481 63 V CA 0.481 62.592 62.300 -0.314 0.000 1.068 63 V CB -0.071 31.616 31.823 -0.226 0.000 0.935 63 V HN 0.736 nan 8.190 nan 0.000 0.453 64 D N 1.657 121.648 120.400 -0.683 0.000 2.218 64 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 64 D C 1.757 178.072 176.300 0.024 0.000 0.976 64 D CA 1.266 55.138 54.000 -0.213 0.000 0.853 64 D CB 0.279 40.929 40.800 -0.250 0.000 0.939 64 D HN 0.361 nan 8.370 nan 0.000 0.481 65 K N 0.429 120.863 120.400 0.058 0.000 2.373 65 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 65 K C 0.094 176.779 176.600 0.142 0.000 1.025 65 K CA -0.015 56.349 56.287 0.128 0.000 1.115 65 K CB 0.619 33.221 32.500 0.170 0.000 0.858 65 K HN 0.256 nan 8.250 nan 0.000 0.525 66 E N 1.544 121.842 120.200 0.164 0.000 2.345 66 E HA 0.086 4.436 4.350 -0.000 0.000 0.259 66 E C 0.143 176.869 176.600 0.210 0.000 1.117 66 E CA -0.150 56.323 56.400 0.122 0.000 0.913 66 E CB 0.906 30.610 29.700 0.007 0.000 1.057 66 E HN 0.008 nan 8.360 nan 0.000 0.432 67 E N 0.772 121.047 120.200 0.124 0.000 2.383 67 E HA -0.038 4.312 4.350 -0.000 0.000 0.264 67 E C 0.961 177.659 176.600 0.163 0.000 1.050 67 E CA 0.175 56.670 56.400 0.158 0.000 0.896 67 E CB 0.492 30.248 29.700 0.093 0.000 0.982 67 E HN 0.573 nan 8.360 nan 0.000 0.424 68 H N 2.921 122.095 119.070 0.174 0.000 2.353 68 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 68 H C 1.671 176.991 175.328 -0.015 0.000 1.103 68 H CA 2.638 58.746 56.048 0.100 0.000 1.293 68 H CB 0.244 30.088 29.762 0.137 0.000 1.372 68 H HN 0.568 nan 8.280 nan 0.000 0.501 69 A N 0.122 122.960 122.820 0.030 0.000 1.902 69 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 69 A C 2.330 179.847 177.584 -0.113 0.000 1.181 69 A CA 1.778 53.783 52.037 -0.053 0.000 0.623 69 A CB -0.489 18.531 19.000 0.033 0.000 0.818 69 A HN 0.516 nan 8.150 nan 0.000 0.443 70 Q N -0.442 119.310 119.800 -0.081 0.000 2.119 70 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 70 Q C 2.134 178.047 176.000 -0.145 0.000 0.972 70 Q CA 1.539 57.290 55.803 -0.087 0.000 0.847 70 Q CB -0.664 28.044 28.738 -0.049 0.000 0.903 70 Q HN 0.444 nan 8.270 nan 0.000 0.433 71 V N -0.492 119.280 119.914 -0.237 0.000 2.295 71 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 71 V C 2.127 178.073 176.094 -0.245 0.000 1.049 71 V CA 1.459 63.576 62.300 -0.305 0.000 1.024 71 V CB -0.631 30.847 31.823 -0.575 0.000 0.648 71 V HN 0.162 nan 8.190 nan 0.000 0.447 72 V N 0.087 119.813 119.914 -0.314 0.000 2.392 72 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 72 V C 2.544 178.551 176.094 -0.145 0.000 1.059 72 V CA 2.333 64.480 62.300 -0.254 0.000 1.051 72 V CB -0.598 31.018 31.823 -0.344 0.000 0.658 72 V HN 0.613 nan 8.190 nan 0.000 0.455 73 E N 0.203 120.326 120.200 -0.128 0.000 2.107 73 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 73 E C 2.035 178.603 176.600 -0.054 0.000 0.982 73 E CA 1.072 57.426 56.400 -0.078 0.000 0.809 73 E CB -0.312 29.349 29.700 -0.066 0.000 0.756 73 E HN 0.554 nan 8.360 nan 0.000 0.459 74 L N -0.466 120.718 121.223 -0.064 0.000 2.042 74 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 74 L C 2.349 179.209 176.870 -0.018 0.000 1.076 74 L CA 0.972 55.786 54.840 -0.043 0.000 0.749 74 L CB -0.473 41.551 42.059 -0.060 0.000 0.893 74 L HN 0.106 nan 8.230 nan 0.000 0.432 75 V N -0.240 119.663 119.914 -0.017 0.000 2.261 75 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 75 V C 2.606 178.746 176.094 0.077 0.000 1.047 75 V CA 1.742 64.067 62.300 0.042 0.000 1.015 75 V CB -0.611 31.250 31.823 0.062 0.000 0.642 75 V HN 0.408 nan 8.190 nan 0.000 0.446 76 R N 0.439 120.956 120.500 0.028 0.000 2.081 76 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 76 R C 2.383 178.696 176.300 0.022 0.000 1.131 76 R CA 1.660 57.774 56.100 0.022 0.000 0.960 76 R CB -0.420 29.867 30.300 -0.022 0.000 0.856 76 R HN 0.565 nan 8.270 nan 0.000 0.436 77 K N 0.440 120.846 120.400 0.010 0.000 2.362 77 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 77 K C 1.762 178.377 176.600 0.024 0.000 1.046 77 K CA 1.366 57.658 56.287 0.009 0.000 0.952 77 K CB -0.013 32.486 32.500 -0.003 0.000 0.753 77 K HN -0.075 nan 8.250 nan 0.000 0.466 78 S N -0.189 115.538 115.700 0.044 0.000 2.555 78 S HA 0.094 4.564 4.470 -0.000 0.000 0.230 78 S C 0.952 175.598 174.600 0.077 0.000 0.978 78 S CA 0.781 59.017 58.200 0.059 0.000 0.934 78 S CB -0.668 62.575 63.200 0.072 0.000 0.766 78 S HN 0.787 nan 8.310 nan 0.000 0.533 79 G N 1.506 110.347 108.800 0.068 0.000 2.514 79 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 79 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 79 G C 0.270 175.210 174.900 0.067 0.000 1.150 79 G CA 0.296 45.423 45.100 0.044 0.000 0.959 79 G HN 0.541 nan 8.290 nan 0.000 0.556 80 N N 1.105 119.840 118.700 0.057 0.000 2.230 80 N HA 0.434 5.174 4.740 -0.000 0.000 0.202 80 N C 0.054 175.666 175.510 0.169 0.000 1.119 80 N CA 0.597 53.674 53.050 0.045 0.000 0.851 80 N CB 0.514 39.000 38.487 -0.002 0.000 0.990 80 N HN 0.834 nan 8.380 nan 0.000 0.497 81 S N -0.954 114.871 115.700 0.208 0.000 2.556 81 S HA 0.665 5.135 4.470 -0.000 0.000 0.271 81 S C -1.212 173.485 174.600 0.161 0.000 1.135 81 S CA -0.778 57.554 58.200 0.221 0.000 0.858 81 S CB 2.386 65.657 63.200 0.117 0.000 1.114 81 S HN -0.147 nan 8.310 nan 0.000 0.468 82 V N 1.147 121.097 119.914 0.059 0.000 2.969 82 V HA 0.682 4.801 4.120 -0.000 0.000 0.304 82 V C -1.285 174.762 176.094 -0.079 0.000 1.192 82 V CA -0.188 62.098 62.300 -0.023 0.000 0.962 82 V CB 2.369 34.151 31.823 -0.069 0.000 1.045 82 V HN 1.153 nan 8.190 nan 0.000 0.428 83 T N 7.727 122.249 114.554 -0.053 0.000 2.756 83 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 83 T C -0.513 174.145 174.700 -0.069 0.000 0.985 83 T CA -0.157 61.909 62.100 -0.057 0.000 0.955 83 T CB 0.589 69.442 68.868 -0.027 0.000 0.930 83 T HN 0.502 nan 8.240 nan 0.000 0.451 84 L N 3.929 125.095 121.223 -0.096 0.000 2.305 84 L HA 0.522 4.861 4.340 -0.000 0.000 0.284 84 L C -0.522 176.306 176.870 -0.070 0.000 1.013 84 L CA -1.125 53.655 54.840 -0.099 0.000 0.819 84 L CB 1.635 43.594 42.059 -0.167 0.000 1.227 84 L HN 0.404 nan 8.230 nan 0.000 0.417 85 L N 5.893 127.094 121.223 -0.037 0.000 2.283 85 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 85 L C -0.108 176.755 176.870 -0.011 0.000 1.073 85 L CA -0.107 54.728 54.840 -0.008 0.000 0.822 85 L CB 1.125 43.204 42.059 0.033 0.000 1.186 85 L HN 0.409 nan 8.230 nan 0.000 0.436 86 V N 3.362 123.262 119.914 -0.023 0.000 2.881 86 V HA 0.730 4.850 4.120 -0.000 0.000 0.316 86 V C -0.979 175.126 176.094 0.018 0.000 1.070 86 V CA -0.963 61.322 62.300 -0.025 0.000 0.976 86 V CB 1.918 33.692 31.823 -0.081 0.000 1.038 86 V HN 0.675 nan 8.190 nan 0.000 0.446 87 L N 3.263 124.512 121.223 0.043 0.000 2.406 87 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 87 L C -0.312 176.599 176.870 0.069 0.000 0.980 87 L CA -0.160 54.733 54.840 0.088 0.000 0.831 87 L CB 1.514 43.684 42.059 0.185 0.000 1.253 87 L HN 1.078 nan 8.230 nan 0.000 0.406 88 D N 2.655 123.084 120.400 0.047 0.000 2.390 88 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 88 D C 1.245 177.579 176.300 0.057 0.000 1.189 88 D CA 0.393 54.409 54.000 0.026 0.000 0.887 88 D CB 0.830 41.641 40.800 0.018 0.000 1.198 88 D HN 0.665 nan 8.370 nan 0.000 0.444 89 G N 0.883 109.698 108.800 0.024 0.000 2.440 89 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 89 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 89 G C 1.128 176.080 174.900 0.087 0.000 1.154 89 G CA 0.786 45.908 45.100 0.037 0.000 0.767 89 G HN 0.580 nan 8.290 nan 0.000 0.552 90 D N 0.765 121.201 120.400 0.060 0.000 2.084 90 D HA -0.066 4.574 4.640 -0.000 0.000 0.194 90 D C 2.912 179.255 176.300 0.072 0.000 0.990 90 D CA 1.356 55.390 54.000 0.056 0.000 0.826 90 D CB -0.488 40.332 40.800 0.033 0.000 0.971 90 D HN 0.247 nan 8.370 nan 0.000 0.453 91 S N -0.185 115.559 115.700 0.074 0.000 2.383 91 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 91 S C 1.858 176.514 174.600 0.092 0.000 1.030 91 S CA 0.699 58.939 58.200 0.068 0.000 1.002 91 S CB -0.392 62.843 63.200 0.059 0.000 0.829 91 S HN 0.362 nan 8.310 nan 0.000 0.467 92 Y N 1.985 122.292 120.300 0.011 0.000 2.220 92 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 92 Y C 2.241 178.150 175.900 0.014 0.000 1.129 92 Y CA 1.516 59.626 58.100 0.017 0.000 1.161 92 Y CB -0.162 38.306 38.460 0.015 0.000 0.997 92 Y HN 0.240 nan 8.280 nan 0.000 0.522 93 E N 0.165 120.494 120.200 0.215 0.000 2.077 93 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 93 E C 2.160 178.770 176.600 0.018 0.000 0.989 93 E CA 1.198 57.671 56.400 0.122 0.000 0.800 93 E CB -0.126 29.644 29.700 0.116 0.000 0.746 93 E HN 0.351 nan 8.360 nan 0.000 0.452 94 K N 0.700 121.110 120.400 0.016 0.000 2.026 94 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 94 K C 2.154 178.729 176.600 -0.041 0.000 1.048 94 K CA 1.174 57.457 56.287 -0.006 0.000 0.929 94 K CB -0.109 32.394 32.500 0.005 0.000 0.713 94 K HN 0.077 nan 8.250 nan 0.000 0.439 95 A N 0.706 123.484 122.820 -0.071 0.000 1.902 95 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 95 A C 2.232 179.729 177.584 -0.145 0.000 1.181 95 A CA 1.712 53.682 52.037 -0.111 0.000 0.623 95 A CB -0.626 18.292 19.000 -0.137 0.000 0.818 95 A HN 0.184 nan 8.150 nan 0.000 0.443 96 V N 0.320 120.110 119.914 -0.205 0.000 2.427 96 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 96 V C 2.508 178.554 176.094 -0.080 0.000 1.051 96 V CA 2.088 64.287 62.300 -0.168 0.000 1.048 96 V CB -0.623 31.089 31.823 -0.185 0.000 0.666 96 V HN 0.452 nan 8.190 nan 0.000 0.456 97 K N 0.499 120.865 120.400 -0.056 0.000 2.002 97 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 97 K C 1.677 178.259 176.600 -0.031 0.000 1.048 97 K CA 1.366 57.634 56.287 -0.030 0.000 0.930 97 K CB -0.528 31.961 32.500 -0.018 0.000 0.714 97 K HN 0.421 nan 8.250 nan 0.000 0.438 98 N N 1.957 120.636 118.700 -0.036 0.000 2.567 98 N HA -0.067 4.673 4.740 -0.000 0.000 0.195 98 N C -0.284 175.205 175.510 -0.036 0.000 1.242 98 N CA 0.297 53.328 53.050 -0.031 0.000 0.884 98 N CB 0.078 38.548 38.487 -0.028 0.000 1.007 98 N HN 0.212 nan 8.380 nan 0.000 0.450 99 Q N -0.750 119.024 119.800 -0.043 0.000 2.457 99 Q HA -0.162 4.178 4.340 -0.000 0.000 0.283 99 Q C -0.200 175.773 176.000 -0.046 0.000 1.234 99 Q CA 0.291 56.068 55.803 -0.042 0.000 0.877 99 Q CB -2.058 26.663 28.738 -0.029 0.000 1.250 99 Q HN 0.313 nan 8.270 nan 0.000 0.481 100 V N -0.271 119.608 119.914 -0.057 0.000 2.686 100 V HA 0.235 4.354 4.120 -0.000 0.000 0.295 100 V C 0.257 176.316 176.094 -0.060 0.000 1.055 100 V CA -0.264 62.003 62.300 -0.055 0.000 1.050 100 V CB 1.755 33.548 31.823 -0.050 0.000 0.984 100 V HN 0.228 nan 8.190 nan 0.000 0.482 101 D N 4.313 124.679 120.400 -0.058 0.000 2.338 101 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 101 D C 0.991 177.247 176.300 -0.074 0.000 1.237 101 D CA 0.179 54.134 54.000 -0.074 0.000 0.883 101 D CB 1.019 41.765 40.800 -0.090 0.000 1.087 101 D HN 0.659 nan 8.370 nan 0.000 0.485 102 L N 3.601 124.801 121.223 -0.038 0.000 2.275 102 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 102 L C 2.262 179.131 176.870 -0.002 0.000 1.119 102 L CA 0.688 55.569 54.840 0.068 0.000 0.790 102 L CB -0.122 42.077 42.059 0.233 0.000 0.919 102 L HN 0.319 nan 8.230 nan 0.000 0.443 103 K N -0.121 120.030 120.400 -0.415 0.000 2.209 103 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 103 K C 1.609 178.060 176.600 -0.248 0.000 1.048 103 K CA 0.799 56.670 56.287 -0.693 0.000 0.940 103 K CB 0.064 32.088 32.500 -0.793 0.000 0.729 103 K HN 0.216 nan 8.250 nan 0.000 0.451 104 E N 0.465 120.578 120.200 -0.145 0.000 2.478 104 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 104 E C 0.320 176.905 176.600 -0.025 0.000 1.045 104 E CA 0.225 56.580 56.400 -0.075 0.000 0.868 104 E CB 0.162 29.822 29.700 -0.068 0.000 0.885 104 E HN 0.278 nan 8.360 nan 0.000 0.505 105 L N 1.336 122.562 121.223 0.004 0.000 2.349 105 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 105 L C 0.525 177.423 176.870 0.048 0.000 1.115 105 L CA 0.195 55.054 54.840 0.033 0.000 0.820 105 L CB 0.515 42.609 42.059 0.058 0.000 1.135 105 L HN -0.124 nan 8.230 nan 0.000 0.445 106 D N 0.347 120.768 120.400 0.034 0.000 2.752 106 D HA 0.196 4.836 4.640 -0.000 0.000 0.313 106 D C -0.969 175.346 176.300 0.026 0.000 1.225 106 D CA -0.546 53.475 54.000 0.034 0.000 0.976 106 D CB 1.440 42.255 40.800 0.024 0.000 1.443 106 D HN 0.402 nan 8.370 nan 0.000 0.515 107 Q N 0.741 120.553 119.800 0.020 0.000 2.349 107 Q HA 0.202 4.542 4.340 -0.000 0.000 0.287 107 Q C -0.206 175.801 176.000 0.011 0.000 1.044 107 Q CA 0.778 56.590 55.803 0.014 0.000 0.918 107 Q CB 0.915 29.658 28.738 0.009 0.000 1.242 107 Q HN 0.267 nan 8.270 nan 0.000 0.405 108 E N 0.307 120.512 120.200 0.010 0.000 2.352 108 E HA 0.623 4.973 4.350 -0.000 0.000 0.280 108 E C -2.081 174.523 176.600 0.005 0.000 0.930 108 E CA -0.598 55.806 56.400 0.007 0.000 0.765 108 E CB 1.621 31.326 29.700 0.009 0.000 1.219 108 E HN 0.632 nan 8.360 nan 0.000 0.434 109 A N 3.096 125.918 122.820 0.003 0.000 2.475 109 A HA 0.645 4.965 4.320 -0.000 0.000 0.301 109 A C -1.384 176.201 177.584 0.002 0.000 1.059 109 A CA -0.800 51.238 52.037 0.002 0.000 0.710 109 A CB 1.800 20.801 19.000 0.001 0.000 1.288 109 A HN 0.421 nan 8.150 nan 0.000 0.408 110 K N 1.677 122.078 120.400 0.002 0.000 2.213 110 K HA 0.740 5.059 4.320 -0.000 0.000 0.270 110 K C -1.279 175.321 176.600 0.001 0.000 1.002 110 K CA -0.064 56.223 56.287 0.001 0.000 0.868 110 K CB 0.338 32.839 32.500 0.002 0.000 1.093 110 K HN 0.620 nan 8.250 nan 0.000 0.454 111 L N 0.000 121.223 121.223 0.001 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.840 54.840 0.000 0.000 0.813 111 L CB 0.000 42.059 42.059 0.000 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502