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 1kb9_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.045 54.000 0.075 0.000 0.868 1 D CB 0.000 40.851 40.800 0.086 0.000 0.688 2 I N 1.767 122.357 120.570 0.033 0.000 2.662 2 I HA 0.387 4.557 4.170 0.000 0.000 0.291 2 I C 0.553 176.692 176.117 0.036 0.000 1.046 2 I CA -0.150 61.114 61.300 -0.061 0.000 1.361 2 I CB 0.668 38.441 38.000 -0.377 0.000 1.429 2 I HN 0.304 nan 8.210 nan 0.000 0.558 3 E N 4.788 125.002 120.200 0.022 0.000 2.290 3 E HA 0.639 4.989 4.350 0.000 0.000 0.274 3 E C -1.728 174.911 176.600 0.065 0.000 0.889 3 E CA -0.886 55.562 56.400 0.081 0.000 0.760 3 E CB 1.464 31.212 29.700 0.080 0.000 1.206 3 E HN 0.189 nan 8.360 nan 0.000 0.419 4 L N 1.593 122.874 121.223 0.096 0.000 2.416 4 L HA 0.521 4.862 4.340 0.000 0.000 0.262 4 L C 0.110 177.029 176.870 0.081 0.000 1.093 4 L CA -0.276 54.611 54.840 0.079 0.000 0.801 4 L CB 1.745 43.846 42.059 0.069 0.000 1.191 4 L HN 0.710 nan 8.230 nan 0.000 0.459 5 T N 0.854 115.452 114.554 0.073 0.000 3.038 5 T HA 0.280 4.630 4.350 0.000 0.000 0.344 5 T C -0.553 174.193 174.700 0.077 0.000 1.054 5 T CA -0.566 61.577 62.100 0.071 0.000 1.092 5 T CB 0.558 69.462 68.868 0.060 0.000 1.031 5 T HN 0.400 nan 8.240 nan 0.000 0.482 6 Q N 2.145 121.992 119.800 0.077 0.000 2.307 6 Q HA 0.392 4.732 4.340 0.000 0.000 0.261 6 Q C 0.093 176.142 176.000 0.081 0.000 1.051 6 Q CA -0.020 55.837 55.803 0.090 0.000 0.911 6 Q CB 0.789 29.572 28.738 0.075 0.000 1.227 6 Q HN 0.506 nan 8.270 nan 0.000 0.418 7 T N 3.449 118.058 114.554 0.092 0.000 2.893 7 T HA 0.504 4.854 4.350 0.000 0.000 0.293 7 T C -2.605 172.136 174.700 0.068 0.000 1.027 7 T CA -2.168 59.972 62.100 0.067 0.000 0.988 7 T CB 1.495 70.395 68.868 0.053 0.000 1.043 7 T HN 0.287 nan 8.240 nan 0.000 0.461 8 P HA 0.248 nan 4.420 nan 0.000 0.272 8 P C -0.668 176.653 177.300 0.035 0.000 1.223 8 P CA -0.333 62.786 63.100 0.032 0.000 0.784 8 P CB 0.658 32.369 31.700 0.018 0.000 0.923 9 V N 2.085 122.017 119.914 0.030 0.000 2.372 9 V HA 0.055 4.175 4.120 0.000 0.000 0.261 9 V C 0.720 176.827 176.094 0.022 0.000 1.055 9 V CA 0.031 62.347 62.300 0.027 0.000 0.930 9 V CB -0.410 31.429 31.823 0.026 0.000 1.031 9 V HN 0.773 nan 8.190 nan 0.000 0.479 10 S N 3.565 119.279 115.700 0.023 0.000 3.572 10 S HA -0.168 4.302 4.470 0.000 0.000 0.394 10 S C -0.437 174.176 174.600 0.023 0.000 0.923 10 S CA 0.138 58.353 58.200 0.026 0.000 1.291 10 S CB -0.944 62.270 63.200 0.023 0.000 0.914 10 S HN 0.627 nan 8.310 nan 0.000 0.545 11 L N 1.687 122.921 121.223 0.019 0.000 2.309 11 L HA 0.825 5.165 4.340 0.000 0.000 0.282 11 L C 0.361 177.236 176.870 0.008 0.000 1.036 11 L CA 0.251 55.097 54.840 0.010 0.000 0.806 11 L CB 1.144 43.205 42.059 0.002 0.000 1.220 11 L HN 0.484 nan 8.230 nan 0.000 0.429 12 A N 3.580 126.404 122.820 0.007 0.000 2.242 12 A HA 0.980 5.300 4.320 0.000 0.000 0.304 12 A C -0.353 177.228 177.584 -0.005 0.000 1.100 12 A CA 0.253 52.295 52.037 0.007 0.000 0.860 12 A CB 0.949 19.956 19.000 0.012 0.000 1.168 12 A HN 1.144 nan 8.150 nan 0.000 0.503 13 A N -0.940 121.877 122.820 -0.005 0.000 2.594 13 A HA 0.757 5.077 4.320 0.000 0.000 0.307 13 A C 0.155 177.734 177.584 -0.009 0.000 1.203 13 A CA 0.110 52.139 52.037 -0.014 0.000 0.644 13 A CB -0.036 18.947 19.000 -0.030 0.000 1.349 13 A HN 0.987 nan 8.150 nan 0.000 0.510 14 S N -1.235 114.456 115.700 -0.015 0.000 2.552 14 S HA 0.454 4.924 4.470 0.000 0.000 0.271 14 S C 0.407 175.002 174.600 -0.009 0.000 1.168 14 S CA -0.237 57.957 58.200 -0.010 0.000 1.026 14 S CB 0.023 63.215 63.200 -0.014 0.000 1.120 14 S HN 0.502 nan 8.310 nan 0.000 0.514 15 L N 1.209 122.428 121.223 -0.007 0.000 2.645 15 L HA 0.393 4.733 4.340 0.000 0.000 0.234 15 L C 0.932 177.796 176.870 -0.010 0.000 1.165 15 L CA 0.331 55.169 54.840 -0.003 0.000 0.944 15 L CB -0.437 41.622 42.059 0.001 0.000 1.149 15 L HN 0.778 nan 8.230 nan 0.000 0.446 16 G N -0.029 108.759 108.800 -0.020 0.000 3.100 16 G HA2 0.348 4.308 3.960 0.000 0.000 0.233 16 G HA3 0.348 4.308 3.960 0.000 0.000 0.233 16 G C -1.576 173.300 174.900 -0.040 0.000 3.794 16 G CA -0.543 44.540 45.100 -0.030 0.000 0.453 16 G HN 0.097 nan 8.290 nan 0.000 0.329 17 D N 0.077 120.444 120.400 -0.055 0.000 2.685 17 D HA 0.428 5.068 4.640 0.000 0.000 0.236 17 D C 0.147 176.395 176.300 -0.086 0.000 1.233 17 D CA -1.044 52.919 54.000 -0.061 0.000 0.760 17 D CB 0.949 41.721 40.800 -0.048 0.000 1.410 17 D HN 0.487 nan 8.370 nan 0.000 0.439 18 R N -0.327 120.119 120.500 -0.091 0.000 2.756 18 R HA 0.536 4.876 4.340 0.000 0.000 0.264 18 R C -0.228 176.003 176.300 -0.114 0.000 1.026 18 R CA -0.696 55.336 56.100 -0.115 0.000 1.121 18 R CB 0.262 30.501 30.300 -0.101 0.000 0.999 18 R HN 0.342 nan 8.270 nan 0.000 0.449 19 V N 0.765 120.591 119.914 -0.147 0.000 2.891 19 V HA 0.522 4.642 4.120 0.000 0.000 0.304 19 V C -1.398 174.600 176.094 -0.161 0.000 1.171 19 V CA -0.370 61.847 62.300 -0.140 0.000 0.943 19 V CB 2.917 34.649 31.823 -0.150 0.000 1.037 19 V HN 0.966 nan 8.190 nan 0.000 0.427 20 T N 7.989 122.470 114.554 -0.122 0.000 2.833 20 T HA 0.608 4.958 4.350 0.000 0.000 0.297 20 T C -0.286 174.368 174.700 -0.078 0.000 1.015 20 T CA -0.080 61.950 62.100 -0.116 0.000 0.963 20 T CB 0.673 69.490 68.868 -0.084 0.000 0.955 20 T HN 0.542 nan 8.240 nan 0.000 0.449 21 I N 2.412 122.926 120.570 -0.093 0.000 2.783 21 I HA 0.670 4.840 4.170 0.000 0.000 0.312 21 I C 0.644 176.837 176.117 0.126 0.000 0.988 21 I CA -0.676 60.635 61.300 0.019 0.000 1.182 21 I CB 1.695 39.720 38.000 0.043 0.000 1.368 21 I HN 0.662 nan 8.210 nan 0.000 0.511 22 S N 1.781 117.633 115.700 0.254 0.000 2.651 22 S HA 0.704 5.174 4.470 0.000 0.000 0.279 22 S C -1.331 173.484 174.600 0.357 0.000 1.148 22 S CA -0.694 57.701 58.200 0.325 0.000 0.837 22 S CB 1.976 65.277 63.200 0.168 0.000 1.138 22 S HN 0.648 nan 8.310 nan 0.000 0.478 23 c N 1.192 119.989 118.600 0.329 0.000 2.620 23 c HA 0.653 5.223 4.570 0.000 0.000 0.356 23 c C -0.345 173.874 174.090 0.216 0.000 1.082 23 c CA -0.532 55.914 56.329 0.194 0.000 1.293 23 c CB 0.705 43.221 42.510 0.010 0.000 1.836 23 c HN 0.974 nan 8.230 nan 0.000 0.453 24 R N 2.400 122.981 120.500 0.135 0.000 2.343 24 R HA 0.736 5.076 4.340 0.000 0.000 0.320 24 R C -0.103 176.246 176.300 0.082 0.000 0.956 24 R CA -0.033 56.131 56.100 0.106 0.000 0.836 24 R CB 1.103 31.439 30.300 0.061 0.000 1.151 24 R HN 0.853 nan 8.270 nan 0.000 0.450 25 A N 2.239 125.108 122.820 0.081 0.000 2.293 25 A HA 0.269 4.589 4.320 0.000 0.000 0.302 25 A C 1.081 178.669 177.584 0.007 0.000 1.119 25 A CA -0.230 51.825 52.037 0.029 0.000 0.823 25 A CB 1.109 20.107 19.000 -0.004 0.000 1.097 25 A HN 0.976 nan 8.150 nan 0.000 0.491 26 S N 0.815 116.509 115.700 -0.011 0.000 2.355 26 S HA -0.128 4.342 4.470 0.000 0.000 0.222 26 S C 1.093 175.683 174.600 -0.017 0.000 1.031 26 S CA 1.463 59.658 58.200 -0.008 0.000 0.993 26 S CB -0.431 62.766 63.200 -0.004 0.000 0.859 26 S HN 0.836 nan 8.310 nan 0.000 0.453 27 Q N 0.993 120.769 119.800 -0.041 0.000 2.239 27 Q HA 0.368 4.708 4.340 0.000 0.000 0.193 27 Q C -1.456 174.525 176.000 -0.030 0.000 1.004 27 Q CA -0.697 55.085 55.803 -0.036 0.000 1.040 27 Q CB 0.876 29.584 28.738 -0.049 0.000 1.149 27 Q HN 0.375 nan 8.270 nan 0.000 0.535 28 D N 0.646 121.035 120.400 -0.018 0.000 2.274 28 D HA 0.343 4.983 4.640 0.000 0.000 0.239 28 D C -0.885 175.422 176.300 0.012 0.000 1.104 28 D CA -0.451 53.548 54.000 -0.000 0.000 0.840 28 D CB 0.556 41.356 40.800 -0.000 0.000 1.100 28 D HN 0.409 nan 8.370 nan 0.000 0.477 29 I N 1.299 121.894 120.570 0.041 0.000 2.404 29 I HA 0.480 4.650 4.170 0.000 0.000 0.293 29 I C 0.614 176.770 176.117 0.065 0.000 0.992 29 I CA -0.970 60.368 61.300 0.063 0.000 1.149 29 I CB 1.685 39.707 38.000 0.036 0.000 1.315 29 I HN 0.185 nan 8.210 nan 0.000 0.446 30 N N 4.931 123.639 118.700 0.012 0.000 2.003 30 N HA -0.212 4.528 4.740 0.000 0.000 0.198 30 N C 0.535 175.927 175.510 -0.197 0.000 1.073 30 N CA 2.078 55.046 53.050 -0.137 0.000 0.875 30 N CB -0.476 37.827 38.487 -0.306 0.000 1.074 30 N HN 0.819 nan 8.380 nan 0.000 0.435 31 N N -2.499 115.911 118.700 -0.483 0.000 1.997 31 N HA 0.177 4.917 4.740 0.000 0.000 0.225 31 N C -1.106 174.032 175.510 -0.619 0.000 1.383 31 N CA -0.208 52.533 53.050 -0.516 0.000 0.770 31 N CB 0.442 38.420 38.487 -0.849 0.000 1.178 31 N HN -0.031 nan 8.380 nan 0.000 0.515 32 F N 1.862 121.619 119.950 -0.321 0.000 2.677 32 F HA 0.243 4.770 4.527 0.000 0.000 0.358 32 F C -0.033 175.397 175.800 -0.616 0.000 1.266 32 F CA -0.148 57.530 58.000 -0.538 0.000 1.262 32 F CB -0.371 38.142 39.000 -0.812 0.000 1.684 32 F HN 0.028 nan 8.300 nan 0.000 0.671 33 L N 2.499 123.572 121.223 -0.249 0.000 2.404 33 L HA 0.455 4.795 4.340 0.000 0.000 0.272 33 L C -0.756 176.050 176.870 -0.105 0.000 0.980 33 L CA -0.282 54.368 54.840 -0.316 0.000 0.836 33 L CB 1.157 42.756 42.059 -0.767 0.000 1.238 33 L HN 0.263 nan 8.230 nan 0.000 0.408 34 N N 3.204 121.827 118.700 -0.129 0.000 2.472 34 N HA 0.608 5.348 4.740 0.000 0.000 0.289 34 N C -1.799 173.496 175.510 -0.359 0.000 1.156 34 N CA -0.534 52.426 53.050 -0.151 0.000 0.940 34 N CB 1.132 39.455 38.487 -0.274 0.000 1.200 34 N HN 0.390 nan 8.380 nan 0.000 0.511 35 W N 1.092 122.199 121.300 -0.322 0.000 2.781 35 W HA 0.409 5.069 4.660 -0.000 0.000 0.333 35 W C -1.181 175.152 176.519 -0.309 0.000 1.047 35 W CA -0.470 56.789 57.345 -0.145 0.000 1.236 35 W CB 0.689 30.167 29.460 0.030 0.000 1.394 35 W HN 0.395 nan 8.180 nan 0.000 0.466 36 Y N 1.117 121.653 120.300 0.393 0.000 2.528 36 Y HA 0.456 5.006 4.550 0.000 0.000 0.335 36 Y C 0.066 176.114 175.900 0.247 0.000 1.093 36 Y CA -1.324 56.935 58.100 0.264 0.000 1.134 36 Y CB 1.952 40.540 38.460 0.213 0.000 1.253 36 Y HN 0.282 nan 8.280 nan 0.000 0.478 37 Q N 2.571 122.505 119.800 0.224 0.000 2.339 37 Q HA 0.216 4.556 4.340 0.000 0.000 0.268 37 Q C -1.325 174.676 176.000 0.002 0.000 1.027 37 Q CA -0.752 55.006 55.803 -0.075 0.000 0.759 37 Q CB 1.402 30.030 28.738 -0.183 0.000 1.244 37 Q HN 0.713 nan 8.270 nan 0.000 0.464 38 Q N 4.836 124.660 119.800 0.040 0.000 2.421 38 Q HA 0.194 4.534 4.340 0.000 0.000 0.242 38 Q C -0.820 175.190 176.000 0.017 0.000 1.024 38 Q CA -0.487 55.364 55.803 0.080 0.000 0.891 38 Q CB 0.752 29.638 28.738 0.247 0.000 1.222 38 Q HN 0.448 nan 8.270 nan 0.000 0.483 39 K N 4.088 124.489 120.400 0.002 0.000 2.380 39 K HA 0.061 4.381 4.320 0.000 0.000 0.267 39 K C -1.808 174.806 176.600 0.023 0.000 0.990 39 K CA -1.489 54.802 56.287 0.007 0.000 0.946 39 K CB 0.422 32.928 32.500 0.010 0.000 0.937 39 K HN 0.433 nan 8.250 nan 0.000 0.491 40 P HA -0.165 nan 4.420 nan 0.000 0.219 40 P C 0.384 177.698 177.300 0.024 0.000 1.146 40 P CA 1.293 64.412 63.100 0.032 0.000 0.808 40 P CB 0.154 31.875 31.700 0.034 0.000 0.779 41 D N -2.355 118.056 120.400 0.019 0.000 2.349 41 D HA 0.036 4.676 4.640 0.000 0.000 0.224 41 D C 1.327 177.631 176.300 0.006 0.000 1.029 41 D CA 0.827 54.835 54.000 0.012 0.000 0.879 41 D CB -0.392 40.415 40.800 0.012 0.000 0.906 41 D HN 0.222 nan 8.370 nan 0.000 0.528 42 G N 0.506 109.309 108.800 0.006 0.000 2.175 42 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 42 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 42 G C 0.375 175.266 174.900 -0.016 0.000 0.982 42 G CA 0.184 45.281 45.100 -0.006 0.000 0.641 42 G HN 0.381 nan 8.290 nan 0.000 0.527 43 T N 1.385 115.935 114.554 -0.007 0.000 2.737 43 T HA 0.522 4.872 4.350 0.000 0.000 0.296 43 T C 0.311 175.006 174.700 -0.008 0.000 0.922 43 T CA 0.169 62.264 62.100 -0.009 0.000 1.079 43 T CB 1.529 70.397 68.868 0.001 0.000 0.892 43 T HN 0.539 nan 8.240 nan 0.000 0.514 44 I N 3.770 124.327 120.570 -0.021 0.000 2.377 44 I HA 0.505 4.676 4.170 0.000 0.000 0.293 44 I C -0.397 175.732 176.117 0.020 0.000 0.987 44 I CA -0.662 60.632 61.300 -0.011 0.000 1.185 44 I CB 0.722 38.674 38.000 -0.080 0.000 1.341 44 I HN 0.454 nan 8.210 nan 0.000 0.455 45 K N 6.175 126.614 120.400 0.065 0.000 2.395 45 K HA 0.478 4.798 4.320 0.000 0.000 0.247 45 K C -1.470 175.214 176.600 0.140 0.000 0.973 45 K CA -0.964 55.364 56.287 0.069 0.000 0.828 45 K CB 2.397 34.915 32.500 0.029 0.000 1.272 45 K HN 0.425 nan 8.250 nan 0.000 0.439 46 L N 2.714 123.943 121.223 0.009 0.000 2.292 46 L HA 0.267 4.607 4.340 0.000 0.000 0.284 46 L C -0.129 176.657 176.870 -0.140 0.000 1.065 46 L CA 0.393 55.150 54.840 -0.139 0.000 0.806 46 L CB 0.532 42.329 42.059 -0.436 0.000 1.175 46 L HN 0.730 nan 8.230 nan 0.000 0.431 47 L N 4.732 125.897 121.223 -0.098 0.000 2.526 47 L HA 0.368 4.708 4.340 0.000 0.000 0.210 47 L C -0.249 176.647 176.870 0.043 0.000 1.048 47 L CA 0.034 54.837 54.840 -0.061 0.000 0.852 47 L CB 0.396 42.394 42.059 -0.101 0.000 1.128 47 L HN 0.424 nan 8.230 nan 0.000 0.482 48 I N -0.321 120.311 120.570 0.104 0.000 2.722 48 I HA 0.292 4.462 4.170 0.000 0.000 0.295 48 I C -1.343 174.927 176.117 0.254 0.000 1.161 48 I CA -0.618 60.792 61.300 0.184 0.000 1.032 48 I CB 2.005 40.094 38.000 0.148 0.000 1.244 48 I HN -0.020 nan 8.210 nan 0.000 0.421 49 Y N 3.085 123.435 120.300 0.084 0.000 2.545 49 Y HA 0.557 5.107 4.550 0.000 0.000 0.348 49 Y C -0.042 175.996 175.900 0.231 0.000 1.002 49 Y CA -2.241 55.921 58.100 0.102 0.000 1.039 49 Y CB 0.602 39.092 38.460 0.049 0.000 1.271 49 Y HN 0.597 nan 8.280 nan 0.000 0.467 50 Y N 2.294 122.690 120.300 0.160 0.000 3.234 50 Y HA -0.351 4.199 4.550 -0.000 0.000 0.207 50 Y C 1.361 177.241 175.900 -0.033 0.000 1.316 50 Y CA 1.612 59.741 58.100 0.048 0.000 1.309 50 Y CB -1.226 37.244 38.460 0.015 0.000 1.408 50 Y HN 1.293 nan 8.280 nan 0.000 0.544 51 T N -1.952 112.562 114.554 -0.067 0.000 9.297 51 T HA -0.384 3.966 4.350 0.000 0.000 0.393 51 T C 0.972 175.682 174.700 0.016 0.000 1.628 51 T CA 2.953 65.043 62.100 -0.018 0.000 2.547 51 T CB -1.316 67.516 68.868 -0.060 0.000 2.891 51 T HN 1.456 nan 8.240 nan 0.000 1.219 52 S N -2.337 113.340 115.700 -0.038 0.000 2.483 52 S HA 0.335 4.805 4.470 0.000 0.000 0.280 52 S C 0.149 174.695 174.600 -0.090 0.000 1.059 52 S CA -0.582 57.589 58.200 -0.048 0.000 1.359 52 S CB 0.298 63.472 63.200 -0.043 0.000 1.171 52 S HN 0.551 nan 8.310 nan 0.000 0.625 53 R N 1.347 121.726 120.500 -0.202 0.000 2.316 53 R HA 0.467 4.807 4.340 0.000 0.000 0.314 53 R C -1.126 174.990 176.300 -0.307 0.000 1.069 53 R CA -0.425 55.449 56.100 -0.377 0.000 0.959 53 R CB 0.367 30.197 30.300 -0.783 0.000 0.987 53 R HN 0.184 nan 8.270 nan 0.000 0.446 54 L N 3.054 124.233 121.223 -0.073 0.000 2.397 54 L HA 0.112 4.452 4.340 0.000 0.000 0.271 54 L C 0.975 178.015 176.870 0.284 0.000 1.148 54 L CA 0.413 55.306 54.840 0.088 0.000 0.825 54 L CB 0.272 42.370 42.059 0.065 0.000 1.117 54 L HN 0.483 nan 8.230 nan 0.000 0.456 55 H N 1.856 121.056 119.070 0.217 0.000 2.505 55 H HA 0.508 5.064 4.556 0.000 0.000 0.358 55 H C -0.497 174.885 175.328 0.091 0.000 1.304 55 H CA -0.696 55.476 56.048 0.207 0.000 1.393 55 H CB 1.460 31.281 29.762 0.099 0.000 1.591 55 H HN 0.710 nan 8.280 nan 0.000 0.595 56 A N 0.497 122.937 122.820 -0.634 0.000 2.491 56 A HA 0.355 4.675 4.320 0.000 0.000 0.261 56 A C 1.312 178.817 177.584 -0.132 0.000 1.101 56 A CA 0.693 52.521 52.037 -0.347 0.000 0.772 56 A CB -0.773 17.978 19.000 -0.416 0.000 1.043 56 A HN 1.040 nan 8.150 nan 0.000 0.501 57 G N 1.014 109.789 108.800 -0.042 0.000 2.284 57 G HA2 -0.144 3.816 3.960 0.000 0.000 0.230 57 G HA3 -0.144 3.816 3.960 0.000 0.000 0.230 57 G C 0.617 175.531 174.900 0.023 0.000 1.021 57 G CA 0.418 45.521 45.100 0.005 0.000 0.619 57 G HN 2.298 nan 8.290 nan 0.000 0.510 58 V N 0.449 120.375 119.914 0.019 0.000 2.529 58 V HA 0.600 4.721 4.120 0.000 0.000 0.292 58 V C -1.111 175.011 176.094 0.047 0.000 1.028 58 V CA -1.674 60.608 62.300 -0.030 0.000 1.074 58 V CB 0.381 32.133 31.823 -0.119 0.000 0.958 58 V HN 0.184 nan 8.190 nan 0.000 0.481 59 P HA 0.117 nan 4.420 nan 0.000 0.268 59 P C 1.106 178.544 177.300 0.230 0.000 1.208 59 P CA 0.539 63.756 63.100 0.196 0.000 0.777 59 P CB 0.601 32.464 31.700 0.272 0.000 0.875 60 S N 2.572 118.356 115.700 0.139 0.000 2.442 60 S HA -0.216 4.254 4.470 0.000 0.000 0.236 60 S C 1.379 176.037 174.600 0.097 0.000 1.007 60 S CA 0.736 58.997 58.200 0.102 0.000 0.965 60 S CB -0.733 62.500 63.200 0.056 0.000 0.773 60 S HN 0.554 nan 8.310 nan 0.000 0.504 61 R N -0.023 120.532 120.500 0.092 0.000 2.357 61 R HA 0.149 4.490 4.340 0.000 0.000 0.202 61 R C -0.548 175.670 176.300 -0.135 0.000 1.047 61 R CA 0.298 56.377 56.100 -0.035 0.000 1.034 61 R CB -0.685 29.557 30.300 -0.096 0.000 0.875 61 R HN 0.407 nan 8.270 nan 0.000 0.473 62 F N 1.103 121.035 119.950 -0.031 0.000 2.410 62 F HA 0.292 4.819 4.527 -0.000 0.000 0.349 62 F C 0.631 176.383 175.800 -0.080 0.000 1.117 62 F CA -0.387 57.578 58.000 -0.058 0.000 1.104 62 F CB 1.792 40.778 39.000 -0.024 0.000 1.122 62 F HN -0.102 nan 8.300 nan 0.000 0.483 63 S N 1.095 116.801 115.700 0.010 0.000 2.667 63 S HA 0.928 5.398 4.470 0.000 0.000 0.292 63 S C -0.232 174.315 174.600 -0.088 0.000 1.108 63 S CA -0.619 57.557 58.200 -0.040 0.000 0.992 63 S CB 1.761 64.912 63.200 -0.082 0.000 1.269 63 S HN 0.888 nan 8.310 nan 0.000 0.528 64 G N 0.662 109.403 108.800 -0.099 0.000 2.174 64 G HA2 0.472 4.432 3.960 0.000 0.000 0.312 64 G HA3 0.472 4.432 3.960 0.000 0.000 0.312 64 G C -0.886 173.991 174.900 -0.037 0.000 1.663 64 G CA -0.079 44.953 45.100 -0.113 0.000 0.920 64 G HN 0.897 nan 8.290 nan 0.000 0.664 65 S N 0.533 116.235 115.700 0.003 0.000 2.819 65 S HA 1.041 5.511 4.470 0.000 0.000 0.299 65 S C 0.389 175.042 174.600 0.090 0.000 1.192 65 S CA 0.088 58.301 58.200 0.022 0.000 0.847 65 S CB 1.591 64.776 63.200 -0.024 0.000 1.224 65 S HN 2.801 nan 8.310 nan 0.000 0.537 66 G N -0.230 108.563 108.800 -0.012 0.000 2.592 66 G HA2 0.439 4.399 3.960 0.000 0.000 0.684 66 G HA3 0.439 4.399 3.960 0.000 0.000 0.684 66 G C -0.401 174.358 174.900 -0.234 0.000 1.291 66 G CA 0.224 45.229 45.100 -0.158 0.000 0.891 66 G HN 2.415 nan 8.290 nan 0.000 0.544 67 S N -2.143 113.233 115.700 -0.541 0.000 2.656 67 S HA 0.876 5.346 4.470 0.000 0.000 0.265 67 S C 1.500 175.833 174.600 -0.446 0.000 1.132 67 S CA 0.677 58.655 58.200 -0.370 0.000 0.819 67 S CB 1.015 64.109 63.200 -0.176 0.000 1.119 67 S HN 3.039 nan 8.310 nan 0.000 0.476 68 G N 1.012 109.698 108.800 -0.189 0.000 4.862 68 G HA2 -0.389 3.571 3.960 0.000 0.000 0.344 68 G HA3 -0.389 3.571 3.960 0.000 0.000 0.344 68 G C 0.887 175.733 174.900 -0.090 0.000 1.365 68 G CA 1.979 47.005 45.100 -0.123 0.000 1.066 68 G HN 1.997 nan 8.290 nan 0.000 0.808 69 T N 0.031 114.469 114.554 -0.193 0.000 3.131 69 T HA 0.278 4.629 4.350 0.000 0.000 0.283 69 T C -0.699 173.910 174.700 -0.151 0.000 0.906 69 T CA 0.927 62.985 62.100 -0.071 0.000 0.882 69 T CB 0.174 69.025 68.868 -0.029 0.000 1.208 69 T HN 0.463 nan 8.240 nan 0.000 0.561 70 D N 1.148 121.304 120.400 -0.407 0.000 2.217 70 D HA 0.495 5.135 4.640 0.000 0.000 0.243 70 D C -1.046 174.889 176.300 -0.609 0.000 1.054 70 D CA -0.086 53.729 54.000 -0.308 0.000 0.838 70 D CB 1.479 42.168 40.800 -0.186 0.000 1.162 70 D HN 0.337 nan 8.370 nan 0.000 0.472 71 Y N -0.174 120.181 120.300 0.090 0.000 2.698 71 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 71 Y C 0.473 176.492 175.900 0.198 0.000 1.119 71 Y CA -0.805 57.390 58.100 0.158 0.000 1.109 71 Y CB 2.073 40.684 38.460 0.252 0.000 1.308 71 Y HN 0.277 nan 8.280 nan 0.000 0.499 72 S N 0.449 116.367 115.700 0.363 0.000 2.671 72 S HA 0.765 5.235 4.470 0.000 0.000 0.277 72 S C -2.487 171.935 174.600 -0.296 0.000 1.165 72 S CA -0.557 57.694 58.200 0.085 0.000 0.822 72 S CB 1.637 64.831 63.200 -0.009 0.000 1.150 72 S HN 0.567 nan 8.310 nan 0.000 0.479 73 L N 3.426 124.369 121.223 -0.467 0.000 2.673 73 L HA 0.393 4.733 4.340 0.000 0.000 0.255 73 L C -1.053 175.573 176.870 -0.407 0.000 1.015 73 L CA 0.055 54.471 54.840 -0.707 0.000 0.930 73 L CB 0.773 42.012 42.059 -1.365 0.000 1.185 73 L HN 0.844 nan 8.230 nan 0.000 0.457 74 T N 4.880 119.258 114.554 -0.293 0.000 2.928 74 T HA 0.727 5.077 4.350 0.000 0.000 0.284 74 T C 0.212 174.723 174.700 -0.314 0.000 1.008 74 T CA -0.267 61.683 62.100 -0.251 0.000 1.057 74 T CB 2.052 70.815 68.868 -0.175 0.000 1.018 74 T HN 0.411 nan 8.240 nan 0.000 0.493 75 I N 0.731 121.098 120.570 -0.339 0.000 2.785 75 I HA 0.323 4.493 4.170 0.000 0.000 0.302 75 I C 1.162 177.107 176.117 -0.287 0.000 1.069 75 I CA -0.680 60.350 61.300 -0.450 0.000 1.045 75 I CB 2.328 39.995 38.000 -0.555 0.000 1.236 75 I HN 0.651 nan 8.210 nan 0.000 0.429 76 S N 3.742 119.285 115.700 -0.262 0.000 2.341 76 S HA 0.072 4.542 4.470 0.000 0.000 0.216 76 S C 0.232 174.751 174.600 -0.136 0.000 1.034 76 S CA 0.953 59.057 58.200 -0.159 0.000 0.964 76 S CB -0.029 63.100 63.200 -0.118 0.000 0.882 76 S HN 0.842 nan 8.310 nan 0.000 0.469 77 N N -0.516 118.101 118.700 -0.139 0.000 2.324 77 N HA 0.377 5.117 4.740 0.000 0.000 0.285 77 N C -1.010 174.444 175.510 -0.094 0.000 1.076 77 N CA -0.639 52.352 53.050 -0.097 0.000 0.864 77 N CB 1.009 39.461 38.487 -0.058 0.000 1.632 77 N HN -0.007 nan 8.380 nan 0.000 0.478 78 L N -0.158 121.023 121.223 -0.070 0.000 2.693 78 L HA 0.179 4.519 4.340 0.000 0.000 0.242 78 L C 0.537 177.409 176.870 0.004 0.000 1.157 78 L CA 0.597 55.416 54.840 -0.034 0.000 0.929 78 L CB -1.387 40.659 42.059 -0.022 0.000 1.103 78 L HN 0.731 nan 8.230 nan 0.000 0.430 79 E N 1.687 121.886 120.200 -0.002 0.000 2.070 79 E HA 0.147 4.497 4.350 0.000 0.000 0.282 79 E C -1.720 174.900 176.600 0.033 0.000 1.104 79 E CA -1.021 55.387 56.400 0.014 0.000 0.876 79 E CB 0.709 30.412 29.700 0.004 0.000 1.055 79 E HN 0.037 nan 8.360 nan 0.000 0.401 80 P HA 0.074 nan 4.420 nan 0.000 0.324 80 P C -0.192 177.143 177.300 0.059 0.000 1.230 80 P CA 0.083 63.208 63.100 0.042 0.000 1.049 80 P CB 0.529 32.250 31.700 0.035 0.000 1.516 81 E N 0.746 120.993 120.200 0.078 0.000 2.405 81 E HA 0.121 4.471 4.350 0.000 0.000 0.214 81 E C -0.541 176.142 176.600 0.138 0.000 1.101 81 E CA -0.007 56.448 56.400 0.092 0.000 1.254 81 E CB -0.615 29.133 29.700 0.080 0.000 1.240 81 E HN 0.012 nan 8.360 nan 0.000 0.439 82 D N 1.018 121.511 120.400 0.156 0.000 2.340 82 D HA 0.087 4.727 4.640 0.000 0.000 0.220 82 D C 0.752 177.220 176.300 0.279 0.000 1.039 82 D CA 0.048 54.199 54.000 0.251 0.000 0.866 82 D CB -0.051 40.855 40.800 0.176 0.000 0.913 82 D HN 0.532 nan 8.370 nan 0.000 0.523 83 I N -1.149 119.528 120.570 0.179 0.000 2.406 83 I HA 0.542 4.712 4.170 0.000 0.000 0.293 83 I C 0.143 176.344 176.117 0.140 0.000 1.101 83 I CA -0.412 60.984 61.300 0.160 0.000 1.334 83 I CB 0.218 38.277 38.000 0.100 0.000 1.421 83 I HN -0.181 nan 8.210 nan 0.000 0.513 84 A N 4.316 127.242 122.820 0.176 0.000 2.483 84 A HA 0.689 5.009 4.320 0.000 0.000 0.294 84 A C -0.501 177.120 177.584 0.060 0.000 1.077 84 A CA -0.738 51.326 52.037 0.044 0.000 0.633 84 A CB 1.018 19.952 19.000 -0.109 0.000 1.318 84 A HN 0.571 nan 8.150 nan 0.000 0.455 85 T N 1.214 115.755 114.554 -0.021 0.000 2.767 85 T HA 0.599 4.949 4.350 0.000 0.000 0.288 85 T C -1.282 173.360 174.700 -0.097 0.000 0.963 85 T CA 0.376 62.476 62.100 0.001 0.000 1.019 85 T CB 0.110 68.986 68.868 0.013 0.000 0.923 85 T HN 0.335 nan 8.240 nan 0.000 0.468 86 Y N 2.106 122.389 120.300 -0.029 0.000 2.341 86 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 86 Y C -0.204 175.676 175.900 -0.033 0.000 1.014 86 Y CA -1.275 56.914 58.100 0.149 0.000 1.111 86 Y CB 0.856 39.484 38.460 0.280 0.000 1.194 86 Y HN 0.550 nan 8.280 nan 0.000 0.462 87 F N 1.208 121.409 119.950 0.418 0.000 2.613 87 F HA 0.750 5.277 4.527 -0.000 0.000 0.342 87 F C -0.278 175.606 175.800 0.140 0.000 1.066 87 F CA -1.164 57.020 58.000 0.306 0.000 1.002 87 F CB 1.694 40.902 39.000 0.345 0.000 1.319 87 F HN 0.555 nan 8.300 nan 0.000 0.495 88 c N 0.706 119.409 118.600 0.171 0.000 2.811 88 c HA 0.774 5.344 4.570 0.000 0.000 0.352 88 c C -1.179 172.798 174.090 -0.189 0.000 1.098 88 c CA -0.722 55.380 56.329 -0.379 0.000 1.295 88 c CB 0.719 42.534 42.510 -1.158 0.000 1.758 88 c HN 0.975 nan 8.230 nan 0.000 0.488 89 Q N 2.880 122.504 119.800 -0.294 0.000 2.496 89 Q HA 0.828 5.168 4.340 0.000 0.000 0.286 89 Q C -0.922 174.916 176.000 -0.270 0.000 1.103 89 Q CA -0.468 55.089 55.803 -0.410 0.000 0.813 89 Q CB 1.769 30.015 28.738 -0.820 0.000 1.444 89 Q HN 0.967 nan 8.270 nan 0.000 0.443 90 H N -0.738 118.186 119.070 -0.243 0.000 2.771 90 H HA 0.441 4.997 4.556 -0.000 0.000 0.367 90 H C -0.825 174.385 175.328 -0.197 0.000 1.172 90 H CA -0.819 55.101 56.048 -0.212 0.000 1.186 90 H CB 1.718 31.390 29.762 -0.150 0.000 1.790 90 H HN 1.057 nan 8.280 nan 0.000 0.556 91 H N 2.835 121.756 119.070 -0.247 0.000 3.204 91 H HA 0.088 4.644 4.556 -0.000 0.000 0.240 91 H C 0.809 175.936 175.328 -0.334 0.000 1.259 91 H CA -0.231 55.523 56.048 -0.490 0.000 0.991 91 H CB -0.137 29.027 29.762 -0.996 0.000 2.583 91 H HN 0.543 nan 8.280 nan 0.000 0.638 92 I N -1.326 119.181 120.570 -0.105 0.000 2.761 92 I HA 0.226 4.396 4.170 0.000 0.000 0.261 92 I C 0.202 176.255 176.117 -0.107 0.000 1.198 92 I CA 0.959 62.177 61.300 -0.137 0.000 1.482 92 I CB -0.101 37.973 38.000 0.123 0.000 1.100 92 I HN 0.115 nan 8.210 nan 0.000 0.445 93 K N 0.421 120.805 120.400 -0.026 0.000 2.587 93 K HA 0.319 4.639 4.320 0.000 0.000 0.276 93 K C -1.774 174.819 176.600 -0.012 0.000 0.956 93 K CA -0.636 55.609 56.287 -0.070 0.000 0.857 93 K CB 1.799 34.323 32.500 0.041 0.000 1.431 93 K HN -0.108 nan 8.250 nan 0.000 0.420 94 F N 3.123 123.143 119.950 0.117 0.000 2.399 94 F HA 0.333 4.860 4.527 0.000 0.000 0.342 94 F C -1.227 174.593 175.800 0.033 0.000 1.106 94 F CA -1.322 56.675 58.000 -0.006 0.000 1.196 94 F CB 0.219 39.139 39.000 -0.132 0.000 1.163 94 F HN 0.293 nan 8.300 nan 0.000 0.547 95 P HA 0.133 nan 4.420 nan 0.000 0.284 95 P C -1.112 176.302 177.300 0.190 0.000 1.258 95 P CA -0.557 62.634 63.100 0.152 0.000 0.824 95 P CB 0.831 32.578 31.700 0.079 0.000 1.038 96 W N 0.722 122.024 121.300 0.003 0.000 2.190 96 W HA 0.301 4.961 4.660 0.000 0.000 0.330 96 W C 0.214 176.591 176.519 -0.237 0.000 1.299 96 W CA 0.069 57.205 57.345 -0.348 0.000 1.215 96 W CB -0.268 29.014 29.460 -0.297 0.000 1.147 96 W HN 0.178 nan 8.180 nan 0.000 0.563 97 T N 3.763 118.211 114.554 -0.176 0.000 2.893 97 T HA 0.555 4.905 4.350 0.000 0.000 0.293 97 T C -0.571 174.148 174.700 0.032 0.000 1.027 97 T CA -0.483 61.705 62.100 0.147 0.000 0.988 97 T CB 1.210 70.282 68.868 0.340 0.000 1.043 97 T HN 0.001 nan 8.240 nan 0.000 0.461 98 F N 0.416 120.435 119.950 0.115 0.000 2.403 98 F HA 0.695 5.223 4.527 0.000 0.000 0.326 98 F C 1.425 177.315 175.800 0.150 0.000 1.099 98 F CA -0.779 57.296 58.000 0.126 0.000 1.036 98 F CB 0.742 39.811 39.000 0.115 0.000 1.336 98 F HN 0.678 nan 8.300 nan 0.000 0.497 99 G N -0.541 108.487 108.800 0.380 0.000 2.557 99 G HA2 0.435 4.395 3.960 0.000 0.000 0.292 99 G HA3 0.435 4.395 3.960 0.000 0.000 0.292 99 G C 0.508 175.567 174.900 0.264 0.000 1.237 99 G CA -0.226 45.015 45.100 0.234 0.000 0.978 99 G HN 0.812 nan 8.290 nan 0.000 0.498 100 A N -1.412 121.500 122.820 0.154 0.000 2.067 100 A HA 0.493 4.813 4.320 0.000 0.000 0.219 100 A C 1.505 179.125 177.584 0.061 0.000 1.158 100 A CA 1.770 53.881 52.037 0.123 0.000 0.661 100 A CB -0.876 18.172 19.000 0.080 0.000 0.801 100 A HN 2.545 nan 8.150 nan 0.000 0.452 101 G N -3.326 105.437 108.800 -0.063 0.000 2.570 101 G HA2 0.270 4.230 3.960 0.000 0.000 0.686 101 G HA3 0.270 4.230 3.960 0.000 0.000 0.686 101 G C -0.554 174.235 174.900 -0.185 0.000 1.257 101 G CA -0.369 44.487 45.100 -0.406 0.000 0.846 101 G HN 0.799 nan 8.290 nan 0.000 0.627 102 T N 0.890 115.333 114.554 -0.186 0.000 3.313 102 T HA 0.411 4.761 4.350 0.000 0.000 0.333 102 T C -0.018 174.716 174.700 0.057 0.000 0.904 102 T CA -0.596 61.501 62.100 -0.005 0.000 1.079 102 T CB 1.231 70.149 68.868 0.083 0.000 1.017 102 T HN 0.787 nan 8.240 nan 0.000 0.471 103 K N 2.522 122.943 120.400 0.036 0.000 2.326 103 K HA 0.520 4.840 4.320 0.000 0.000 0.275 103 K C -0.698 175.965 176.600 0.104 0.000 1.018 103 K CA -0.597 55.736 56.287 0.077 0.000 0.962 103 K CB 0.436 32.964 32.500 0.047 0.000 0.953 103 K HN 0.309 nan 8.250 nan 0.000 0.475 104 L N 4.069 125.382 121.223 0.150 0.000 2.316 104 L HA 0.347 4.687 4.340 0.000 0.000 0.280 104 L C -1.110 175.816 176.870 0.093 0.000 1.006 104 L CA 0.166 55.079 54.840 0.122 0.000 0.836 104 L CB 1.263 43.434 42.059 0.185 0.000 1.221 104 L HN 0.762 nan 8.230 nan 0.000 0.418 105 E N 4.744 124.979 120.200 0.057 0.000 2.235 105 E HA 0.596 4.946 4.350 0.000 0.000 0.265 105 E C -0.941 175.679 176.600 0.033 0.000 0.940 105 E CA -0.854 55.573 56.400 0.045 0.000 0.819 105 E CB 2.503 32.225 29.700 0.035 0.000 1.206 105 E HN 0.579 nan 8.360 nan 0.000 0.409 106 I N -1.059 119.529 120.570 0.030 0.000 2.389 106 I HA 0.523 4.694 4.170 0.000 0.000 0.288 106 I C -0.202 175.925 176.117 0.017 0.000 0.999 106 I CA -1.034 60.279 61.300 0.022 0.000 1.129 106 I CB 1.094 39.108 38.000 0.024 0.000 1.288 106 I HN 0.084 nan 8.210 nan 0.000 0.444 107 K N 0.000 120.407 120.400 0.011 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.009 0.000 0.838 107 K CB 0.000 32.504 32.500 0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543