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 3dwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGX FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSXKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.696 176.600 0.160 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.488 29.700 -0.354 0.000 0.812 2 W N 3.014 124.372 121.300 0.097 0.000 3.624 2 W HA 0.449 5.111 4.660 0.003 0.000 0.312 2 W C 0.451 177.101 176.519 0.219 0.000 1.203 2 W CA 0.052 57.478 57.345 0.135 0.000 1.225 2 W CB 1.204 30.686 29.460 0.037 0.000 1.321 2 W HN 0.560 nan 8.180 nan 0.000 0.506 3 T N 3.045 117.539 114.554 -0.100 0.000 2.668 3 T HA -0.225 4.127 4.350 0.004 0.000 0.265 3 T C 1.402 175.489 174.700 -1.022 0.000 1.041 3 T CA 2.687 64.440 62.100 -0.579 0.000 1.160 3 T CB -0.552 67.976 68.868 -0.567 0.000 0.857 3 T HN 0.695 nan 8.240 nan 0.000 0.455 4 G N 1.373 108.903 108.800 -2.117 0.000 3.314 4 G HA2 0.144 4.106 3.960 0.004 0.000 0.238 4 G HA3 0.144 4.106 3.960 0.004 0.000 0.238 4 G C -0.229 173.988 174.900 -1.138 0.000 1.184 4 G CA -0.355 43.608 45.100 -1.895 0.000 0.806 4 G HN 0.319 nan 8.290 nan 0.000 0.536 5 D N 0.981 121.031 120.400 -0.583 0.000 2.449 5 D HA 0.230 4.872 4.640 0.004 0.000 0.236 5 D C 0.851 177.066 176.300 -0.142 0.000 1.149 5 D CA 0.274 54.198 54.000 -0.126 0.000 0.878 5 D CB 1.210 42.010 40.800 0.001 0.000 1.198 5 D HN 0.148 nan 8.370 nan 0.000 0.446 6 A N 4.446 127.234 122.820 -0.052 0.000 2.981 6 A HA 0.123 4.445 4.320 0.004 0.000 0.280 6 A C 0.329 177.874 177.584 -0.065 0.000 1.797 6 A CA 0.122 52.124 52.037 -0.058 0.000 1.456 6 A CB -0.353 18.637 19.000 -0.017 0.000 1.057 6 A HN 0.267 nan 8.150 nan 0.000 0.602 7 R N 0.658 121.093 120.500 -0.107 0.000 2.764 7 R HA 0.241 4.583 4.340 0.004 0.000 0.270 7 R C -1.587 174.603 176.300 -0.185 0.000 1.014 7 R CA -0.976 55.057 56.100 -0.111 0.000 0.904 7 R CB 0.976 31.220 30.300 -0.093 0.000 1.236 7 R HN 0.442 nan 8.270 nan 0.000 0.466 8 D N 0.688 120.977 120.400 -0.185 0.000 2.487 8 D HA 0.355 4.997 4.640 0.004 0.000 0.243 8 D C 0.404 176.382 176.300 -0.538 0.000 1.154 8 D CA 1.323 55.149 54.000 -0.291 0.000 0.876 8 D CB 0.913 41.624 40.800 -0.148 0.000 1.161 8 D HN 0.655 nan 8.370 nan 0.000 0.478 12 S N 0.669 116.405 115.700 0.060 0.000 2.651 12 S HA 0.646 5.118 4.470 0.004 0.000 0.291 12 S C 0.652 175.260 174.600 0.014 0.000 1.141 12 S CA -0.107 58.084 58.200 -0.015 0.000 1.027 12 S CB 1.563 64.735 63.200 -0.047 0.000 1.043 12 S HN 1.520 nan 8.310 nan 0.000 0.530 13 G N 0.532 109.322 108.800 -0.017 0.000 2.221 13 G HA2 -0.210 3.752 3.960 0.004 0.000 0.265 13 G HA3 -0.210 3.752 3.960 0.004 0.000 0.265 13 G C -0.074 174.818 174.900 -0.014 0.000 1.041 13 G CA 0.002 45.092 45.100 -0.017 0.000 0.807 13 G HN 0.637 nan 8.290 nan 0.000 0.502 14 V N 0.428 120.334 119.914 -0.013 0.000 2.461 14 V HA 0.393 4.516 4.120 0.004 0.000 0.275 14 V C 0.985 177.070 176.094 -0.015 0.000 1.047 14 V CA -0.581 61.713 62.300 -0.010 0.000 0.955 14 V CB 1.757 33.584 31.823 0.008 0.000 0.988 14 V HN 0.249 nan 8.190 nan 0.000 0.471 15 V N 6.992 126.902 119.914 -0.006 0.000 2.432 15 V HA 0.301 4.423 4.120 0.004 0.000 0.271 15 V C 0.302 176.431 176.094 0.058 0.000 1.046 15 V CA -0.292 62.016 62.300 0.012 0.000 0.945 15 V CB 1.101 32.923 31.823 -0.001 0.000 0.992 15 V HN 0.616 nan 8.190 nan 0.000 0.471 16 I N 5.494 126.137 120.570 0.121 0.000 2.436 16 I HA 0.134 4.306 4.170 0.004 0.000 0.289 16 I C 1.323 177.624 176.117 0.307 0.000 1.083 16 I CA 0.303 61.739 61.300 0.227 0.000 1.372 16 I CB 1.026 39.234 38.000 0.347 0.000 1.408 16 I HN 0.847 nan 8.210 nan 0.000 0.516 17 T N 1.513 116.233 114.554 0.277 0.000 2.959 17 T HA 0.244 4.597 4.350 0.004 0.000 0.254 17 T C 0.551 175.480 174.700 0.381 0.000 1.003 17 T CA -0.222 62.049 62.100 0.285 0.000 0.950 17 T CB 0.523 69.470 68.868 0.132 0.000 1.090 17 T HN 0.431 nan 8.240 nan 0.000 0.503 18 Q N 0.051 120.014 119.800 0.272 0.000 2.389 18 Q HA 0.640 4.982 4.340 0.004 0.000 0.277 18 Q C -2.061 173.990 176.000 0.085 0.000 1.082 18 Q CA -0.693 55.205 55.803 0.160 0.000 0.810 18 Q CB 2.951 31.744 28.738 0.091 0.000 1.374 18 Q HN 0.381 nan 8.270 nan 0.000 0.422 19 F N 1.511 121.383 119.950 -0.129 0.000 2.573 19 F HA 0.367 4.897 4.527 0.004 0.000 0.316 19 F C -0.857 174.966 175.800 0.038 0.000 1.148 19 F CA -0.491 57.441 58.000 -0.113 0.000 0.940 19 F CB 1.465 40.196 39.000 -0.448 0.000 1.214 19 F HN 0.542 nan 8.300 nan 0.000 0.448 20 H N 3.454 122.571 119.070 0.079 0.000 2.717 20 H HA 0.504 5.062 4.556 0.004 0.000 0.366 20 H C -1.706 173.716 175.328 0.156 0.000 1.132 20 H CA -0.378 55.742 56.048 0.119 0.000 1.180 20 H CB 2.471 32.261 29.762 0.046 0.000 1.678 20 H HN 0.608 nan 8.280 nan 0.000 0.537 21 T N 2.826 117.024 114.554 -0.594 0.000 2.886 21 T HA 0.604 4.956 4.350 0.004 0.000 0.292 21 T C -0.356 173.764 174.700 -0.967 0.000 1.012 21 T CA 0.068 61.836 62.100 -0.553 0.000 0.982 21 T CB 1.458 70.280 68.868 -0.075 0.000 1.018 21 T HN 0.893 nan 8.240 nan 0.000 0.451 22 G N 1.688 109.804 108.800 -1.141 0.000 2.664 22 G HA2 0.629 4.591 3.960 0.004 0.000 0.303 22 G HA3 0.629 4.591 3.960 0.004 0.000 0.303 22 G C -1.890 172.617 174.900 -0.655 0.000 1.243 22 G CA -0.477 44.180 45.100 -0.739 0.000 0.826 22 G HN 0.712 nan 8.290 nan 0.000 0.498 23 Q N -0.784 118.963 119.800 -0.089 0.000 2.345 23 Q HA 0.722 5.064 4.340 0.004 0.000 0.275 23 Q C -2.007 174.177 176.000 0.306 0.000 1.063 23 Q CA -0.817 55.047 55.803 0.101 0.000 0.819 23 Q CB 2.749 31.492 28.738 0.008 0.000 1.356 23 Q HN 0.663 nan 8.270 nan 0.000 0.418 24 I N 2.901 123.599 120.570 0.213 0.000 2.607 24 I HA 0.260 4.433 4.170 0.004 0.000 0.290 24 I C -1.307 174.774 176.117 -0.061 0.000 1.129 24 I CA -0.321 61.006 61.300 0.045 0.000 1.042 24 I CB 1.741 39.712 38.000 -0.048 0.000 1.242 24 I HN 0.819 nan 8.210 nan 0.000 0.421 25 D N 6.700 127.047 120.400 -0.089 0.000 2.735 25 D HA -0.270 4.372 4.640 0.004 0.000 0.235 25 D C 0.592 176.851 176.300 -0.068 0.000 1.175 25 D CA 1.475 55.418 54.000 -0.095 0.000 0.683 25 D CB -0.912 39.812 40.800 -0.126 0.000 1.008 25 D HN 0.923 nan 8.370 nan 0.000 0.416 26 N N -1.114 117.556 118.700 -0.050 0.000 2.778 26 N HA -0.274 4.468 4.740 0.004 0.000 0.249 26 N C -0.914 174.560 175.510 -0.060 0.000 1.069 26 N CA 1.231 54.253 53.050 -0.046 0.000 0.831 26 N CB -0.280 38.181 38.487 -0.043 0.000 1.142 26 N HN 0.437 nan 8.380 nan 0.000 0.573 27 K N 0.949 121.310 120.400 -0.065 0.000 2.413 27 K HA 0.413 4.736 4.320 0.004 0.000 0.257 27 K C -2.519 174.028 176.600 -0.090 0.000 0.946 27 K CA -1.514 54.710 56.287 -0.105 0.000 0.823 27 K CB 2.189 34.615 32.500 -0.123 0.000 1.109 27 K HN -0.000 nan 8.250 nan 0.000 0.427 28 P HA 0.002 nan 4.420 nan 0.000 0.271 28 P C -1.359 175.832 177.300 -0.182 0.000 1.218 28 P CA 0.039 63.028 63.100 -0.185 0.000 0.780 28 P CB 0.303 31.890 31.700 -0.188 0.000 0.901 29 Y N 0.514 120.796 120.300 -0.030 0.000 2.615 29 Y HA 0.777 5.330 4.550 0.004 0.000 0.341 29 Y C -1.080 175.022 175.900 0.336 0.000 1.089 29 Y CA -1.767 56.396 58.100 0.105 0.000 1.049 29 Y CB 1.054 39.462 38.460 -0.087 0.000 1.296 29 Y HN 0.415 nan 8.280 nan 0.000 0.470 30 F N -0.498 119.672 119.950 0.365 0.000 2.611 30 F HA 0.861 5.390 4.527 0.003 0.000 0.324 30 F C -1.286 174.623 175.800 0.181 0.000 1.061 30 F CA -1.558 56.522 58.000 0.133 0.000 0.954 30 F CB 1.713 40.819 39.000 0.177 0.000 1.301 30 F HN 0.850 nan 8.300 nan 0.000 0.482 31 c N 3.140 121.751 118.600 0.018 0.000 2.698 31 c HA 0.853 5.425 4.570 0.004 0.000 0.309 31 c C -0.492 173.495 174.090 -0.173 0.000 1.186 31 c CA -0.807 55.472 56.329 -0.083 0.000 1.474 31 c CB 0.841 43.398 42.510 0.078 0.000 2.020 31 c HN 0.875 nan 8.230 nan 0.000 0.474 32 I N 1.776 122.254 120.570 -0.153 0.000 2.846 32 I HA 0.725 4.897 4.170 0.004 0.000 0.307 32 I C -0.750 175.343 176.117 -0.040 0.000 1.053 32 I CA -0.368 60.856 61.300 -0.127 0.000 1.050 32 I CB 1.873 39.845 38.000 -0.047 0.000 1.239 32 I HN 0.645 nan 8.210 nan 0.000 0.439 33 E N 2.681 122.879 120.200 -0.003 0.000 2.256 33 E HA 0.674 5.026 4.350 0.004 0.000 0.268 33 E C -1.359 175.255 176.600 0.023 0.000 0.877 33 E CA -0.736 55.656 56.400 -0.013 0.000 0.757 33 E CB 2.333 32.021 29.700 -0.019 0.000 1.183 33 E HN 1.013 nan 8.360 nan 0.000 0.418 34 G N 3.033 111.821 108.800 -0.021 0.000 2.533 34 G HA2 0.475 4.438 3.960 0.004 0.000 0.304 34 G HA3 0.475 4.438 3.960 0.004 0.000 0.304 34 G C -1.111 173.747 174.900 -0.069 0.000 1.263 34 G CA -0.683 44.411 45.100 -0.009 0.000 0.964 34 G HN 0.364 nan 8.290 nan 0.000 0.479 35 K N 1.486 121.858 120.400 -0.047 0.000 2.244 35 K HA 0.286 4.609 4.320 0.004 0.000 0.260 35 K C -0.139 176.425 176.600 -0.061 0.000 0.951 35 K CA -0.553 55.693 56.287 -0.069 0.000 0.826 35 K CB 2.394 34.868 32.500 -0.042 0.000 1.108 35 K HN 0.668 nan 8.250 nan 0.000 0.433 36 Q N 0.587 120.339 119.800 -0.080 0.000 2.407 36 Q HA 0.233 4.575 4.340 0.004 0.000 0.214 36 Q C -0.080 175.902 176.000 -0.030 0.000 1.043 36 Q CA -0.536 55.243 55.803 -0.041 0.000 0.983 36 Q CB 0.908 29.630 28.738 -0.027 0.000 1.211 36 Q HN 0.545 nan 8.270 nan 0.000 0.564 37 S N -0.780 114.910 115.700 -0.016 0.000 2.461 37 S HA 0.508 4.980 4.470 0.004 0.000 0.216 37 S C 0.060 174.656 174.600 -0.007 0.000 1.201 37 S CA 0.334 58.525 58.200 -0.014 0.000 1.171 37 S CB 0.232 63.424 63.200 -0.015 0.000 1.169 37 S HN 0.990 nan 8.310 nan 0.000 0.456 38 A N 3.460 126.278 122.820 -0.003 0.000 5.195 38 A HA 0.045 4.367 4.320 0.004 0.000 0.339 38 A C 1.638 179.212 177.584 -0.016 0.000 1.740 38 A CA 1.874 53.908 52.037 -0.005 0.000 0.704 38 A CB -1.903 17.099 19.000 0.003 0.000 1.441 38 A HN 2.532 nan 8.150 nan 0.000 0.397 39 G N -3.365 105.417 108.800 -0.029 0.000 2.902 39 G HA2 0.370 4.333 3.960 0.004 0.000 0.215 39 G HA3 0.370 4.333 3.960 0.004 0.000 0.215 39 G C 0.414 175.280 174.900 -0.057 0.000 0.976 39 G CA 0.868 45.945 45.100 -0.037 0.000 0.794 39 G HN 2.200 nan 8.290 nan 0.000 0.557 40 S N 0.683 116.338 115.700 -0.074 0.000 2.592 40 S HA 0.722 5.194 4.470 0.004 0.000 0.271 40 S C 0.318 174.809 174.600 -0.182 0.000 1.326 40 S CA 0.063 58.194 58.200 -0.115 0.000 1.024 40 S CB 1.854 64.987 63.200 -0.111 0.000 0.921 40 S HN 0.597 nan 8.310 nan 0.000 0.527 41 S N 0.825 116.402 115.700 -0.205 0.000 2.565 41 S HA 0.684 5.157 4.470 0.004 0.000 0.290 41 S C -0.446 173.916 174.600 -0.396 0.000 1.150 41 S CA -0.730 57.325 58.200 -0.241 0.000 1.058 41 S CB 0.920 64.026 63.200 -0.158 0.000 1.032 41 S HN 0.732 nan 8.310 nan 0.000 0.510 42 I N 1.144 121.463 120.570 -0.419 0.000 2.608 42 I HA 0.630 4.802 4.170 0.004 0.000 0.295 42 I C -0.891 175.076 176.117 -0.251 0.000 1.049 42 I CA 0.008 61.006 61.300 -0.503 0.000 1.063 42 I CB 2.055 39.551 38.000 -0.840 0.000 1.248 42 I HN 0.613 nan 8.210 nan 0.000 0.424 43 S N 5.202 120.783 115.700 -0.198 0.000 2.566 43 S HA 0.997 5.469 4.470 0.004 0.000 0.298 43 S C -0.989 173.574 174.600 -0.062 0.000 1.083 43 S CA -0.578 57.560 58.200 -0.104 0.000 0.978 43 S CB 1.761 64.910 63.200 -0.086 0.000 1.073 43 S HN 0.963 nan 8.310 nan 0.000 0.491 44 A N 0.714 123.532 122.820 -0.003 0.000 2.547 44 A HA 0.730 5.052 4.320 0.004 0.000 0.297 44 A C -1.094 176.518 177.584 0.046 0.000 1.056 44 A CA -0.662 51.419 52.037 0.075 0.000 0.688 44 A CB 0.680 19.741 19.000 0.101 0.000 1.282 44 A HN 0.890 nan 8.150 nan 0.000 0.400 45 c N 0.476 119.187 118.600 0.184 0.000 2.634 45 c HA 0.942 5.514 4.570 0.004 0.000 0.313 45 c C 0.800 174.956 174.090 0.110 0.000 1.198 45 c CA -0.545 55.794 56.329 0.018 0.000 1.605 45 c CB 1.494 44.000 42.510 -0.007 0.000 2.196 45 c HN 1.018 nan 8.230 nan 0.000 0.486 49 N N 0.551 119.225 118.700 -0.043 0.000 2.713 49 N HA -0.261 4.481 4.740 0.004 0.000 0.251 49 N C -0.462 175.072 175.510 0.041 0.000 1.117 49 N CA 1.162 54.216 53.050 0.006 0.000 0.770 49 N CB -0.956 37.513 38.487 -0.030 0.000 1.137 49 N HN 0.711 nan 8.380 nan 0.000 0.566 50 S N -1.296 114.465 115.700 0.102 0.000 2.580 50 S HA 0.216 4.689 4.470 0.004 0.000 0.266 50 S C 1.434 176.120 174.600 0.142 0.000 1.354 50 S CA -0.045 58.266 58.200 0.185 0.000 1.008 50 S CB 1.796 65.253 63.200 0.429 0.000 0.898 50 S HN 0.220 nan 8.310 nan 0.000 0.555 51 S N 0.687 116.453 115.700 0.110 0.000 2.348 51 S HA -0.098 4.374 4.470 0.004 0.000 0.221 51 S C 1.512 176.088 174.600 -0.040 0.000 1.033 51 S CA 1.431 59.644 58.200 0.023 0.000 1.010 51 S CB -0.702 62.497 63.200 -0.001 0.000 0.891 51 S HN 0.614 nan 8.310 nan 0.000 0.442 52 V N -1.299 118.559 119.914 -0.094 0.000 2.575 52 V HA 0.173 4.296 4.120 0.004 0.000 0.242 52 V C 1.255 177.102 176.094 -0.412 0.000 1.045 52 V CA 0.898 62.979 62.300 -0.365 0.000 1.065 52 V CB -0.544 30.914 31.823 -0.609 0.000 0.717 52 V HN 0.656 nan 8.190 nan 0.000 0.467 53 W N 0.106 121.450 121.300 0.072 0.000 2.966 53 W HA 0.496 5.157 4.660 0.003 0.000 0.406 53 W C 1.888 178.522 176.519 0.192 0.000 1.027 53 W CA 0.286 57.701 57.345 0.117 0.000 1.930 53 W CB 0.051 29.574 29.460 0.105 0.000 1.144 53 W HN 0.159 nan 8.180 nan 0.000 0.626 54 G N 0.464 109.462 108.800 0.330 0.000 2.511 54 G HA2 -0.043 3.919 3.960 0.004 0.000 0.217 54 G HA3 -0.043 3.919 3.960 0.004 0.000 0.217 54 G C 1.693 176.762 174.900 0.282 0.000 1.133 54 G CA 0.816 46.101 45.100 0.309 0.000 0.792 54 G HN 0.218 nan 8.290 nan 0.000 0.539 55 A N 0.650 123.600 122.820 0.217 0.000 2.032 55 A HA -0.033 4.289 4.320 0.004 0.000 0.221 55 A C 2.473 180.203 177.584 0.245 0.000 1.165 55 A CA 2.155 54.306 52.037 0.190 0.000 0.645 55 A CB -0.383 18.696 19.000 0.132 0.000 0.807 55 A HN 0.293 nan 8.150 nan 0.000 0.453 56 S N -2.095 113.794 115.700 0.315 0.000 2.548 56 S HA 0.125 4.597 4.470 0.004 0.000 0.215 56 S C 1.227 176.049 174.600 0.370 0.000 0.976 56 S CA 0.137 58.530 58.200 0.322 0.000 0.908 56 S CB -0.494 62.919 63.200 0.354 0.000 0.781 56 S HN 0.613 nan 8.310 nan 0.000 0.519 57 F N 3.301 123.420 119.950 0.282 0.000 2.065 57 F HA -0.255 4.275 4.527 0.004 0.000 0.298 57 F C 2.495 178.498 175.800 0.339 0.000 1.112 57 F CA 2.071 60.275 58.000 0.340 0.000 1.212 57 F CB -0.721 38.444 39.000 0.274 0.000 0.975 57 F HN 0.323 nan 8.300 nan 0.000 0.476 58 S N -1.360 114.456 115.700 0.193 0.000 2.383 58 S HA -0.162 4.310 4.470 0.004 0.000 0.227 58 S C 1.904 176.524 174.600 0.033 0.000 1.026 58 S CA 1.504 59.723 58.200 0.031 0.000 0.981 58 S CB -1.177 62.115 63.200 0.155 0.000 0.818 58 S HN 0.474 nan 8.310 nan 0.000 0.472 59 T N 3.008 117.617 114.554 0.091 0.000 2.770 59 T HA 0.180 4.532 4.350 0.004 0.000 0.263 59 T C 1.757 176.499 174.700 0.071 0.000 1.039 59 T CA 1.299 63.443 62.100 0.073 0.000 1.142 59 T CB -0.494 68.436 68.868 0.104 0.000 0.868 59 T HN 0.287 nan 8.240 nan 0.000 0.435 60 L N -0.188 121.126 121.223 0.152 0.000 2.093 60 L HA -0.073 4.270 4.340 0.004 0.000 0.208 60 L C 2.401 179.351 176.870 0.133 0.000 1.085 60 L CA 1.374 56.359 54.840 0.243 0.000 0.755 60 L CB -0.598 41.704 42.059 0.406 0.000 0.904 60 L HN 0.268 nan 8.230 nan 0.000 0.435 61 Y N 1.393 121.532 120.300 -0.269 0.000 2.097 61 Y HA -0.293 4.259 4.550 0.004 0.000 0.282 61 Y C 2.516 178.167 175.900 -0.415 0.000 1.152 61 Y CA 1.809 59.399 58.100 -0.851 0.000 1.136 61 Y CB -0.339 37.559 38.460 -0.936 0.000 0.975 61 Y HN 0.174 nan 8.280 nan 0.000 0.498 62 N N 0.246 118.765 118.700 -0.302 0.000 2.043 62 N HA -0.209 4.533 4.740 0.004 0.000 0.193 62 N C 1.878 177.231 175.510 -0.260 0.000 1.037 62 N CA 1.676 54.551 53.050 -0.291 0.000 0.851 62 N CB -0.689 37.730 38.487 -0.112 0.000 1.027 62 N HN 0.398 nan 8.380 nan 0.000 0.422 63 Q N 0.661 120.351 119.800 -0.183 0.000 2.050 63 Q HA 0.071 4.413 4.340 0.004 0.000 0.202 63 Q C 1.905 177.833 176.000 -0.120 0.000 0.980 63 Q CA 1.886 57.551 55.803 -0.229 0.000 0.840 63 Q CB -0.729 27.954 28.738 -0.093 0.000 0.898 63 Q HN 0.383 nan 8.270 nan 0.000 0.424 64 A N -0.073 122.797 122.820 0.083 0.000 1.877 64 A HA -0.168 4.154 4.320 0.004 0.000 0.216 64 A C 2.042 179.819 177.584 0.322 0.000 1.186 64 A CA 1.548 53.774 52.037 0.314 0.000 0.620 64 A CB -0.918 18.306 19.000 0.375 0.000 0.822 64 A HN 0.436 nan 8.150 nan 0.000 0.443 65 L N -1.626 119.591 121.223 -0.010 0.000 2.042 65 L HA -0.171 4.172 4.340 0.004 0.000 0.210 65 L C 2.295 179.118 176.870 -0.078 0.000 1.076 65 L CA 2.359 57.033 54.840 -0.276 0.000 0.749 65 L CB -0.897 40.669 42.059 -0.821 0.000 0.893 65 L HN 0.546 nan 8.230 nan 0.000 0.432 66 Y N -0.939 119.227 120.300 -0.223 0.000 2.097 66 Y HA -0.337 4.215 4.550 0.004 0.000 0.282 66 Y C 2.198 178.064 175.900 -0.056 0.000 1.152 66 Y CA 2.190 60.160 58.100 -0.217 0.000 1.136 66 Y CB -0.410 37.809 38.460 -0.402 0.000 0.975 66 Y HN 0.194 nan 8.280 nan 0.000 0.498 67 F N -1.307 118.785 119.950 0.236 0.000 2.234 67 F HA -0.146 4.383 4.527 0.004 0.000 0.299 67 F C 2.257 178.119 175.800 0.102 0.000 1.087 67 F CA 0.917 59.015 58.000 0.163 0.000 1.340 67 F CB -1.565 37.572 39.000 0.228 0.000 1.031 67 F HN 0.212 nan 8.300 nan 0.000 0.500 68 Y N 1.083 121.523 120.300 0.232 0.000 2.165 68 Y HA -0.284 4.268 4.550 0.004 0.000 0.286 68 Y C 2.406 178.316 175.900 0.017 0.000 1.155 68 Y CA 2.312 60.497 58.100 0.142 0.000 1.164 68 Y CB -0.839 37.728 38.460 0.179 0.000 0.978 68 Y HN -0.014 nan 8.280 nan 0.000 0.513 69 T N -0.820 113.666 114.554 -0.113 0.000 2.737 69 T HA -0.191 4.161 4.350 0.004 0.000 0.265 69 T C 1.930 176.473 174.700 -0.262 0.000 1.038 69 T CA 2.384 64.336 62.100 -0.247 0.000 1.144 69 T CB -0.853 67.880 68.868 -0.225 0.000 0.866 69 T HN 0.656 nan 8.240 nan 0.000 0.434 70 T N -0.534 113.877 114.554 -0.238 0.000 2.867 70 T HA 0.181 4.533 4.350 0.004 0.000 0.268 70 T C 1.982 176.621 174.700 -0.102 0.000 1.057 70 T CA 1.352 63.348 62.100 -0.173 0.000 1.136 70 T CB -0.759 68.028 68.868 -0.135 0.000 0.874 70 T HN 0.622 nan 8.240 nan 0.000 0.466 71 G N 1.868 110.621 108.800 -0.078 0.000 2.148 71 G HA2 -0.305 3.657 3.960 0.004 0.000 0.254 71 G HA3 -0.305 3.657 3.960 0.004 0.000 0.254 71 G C -0.038 174.846 174.900 -0.025 0.000 0.981 71 G CA 0.351 45.410 45.100 -0.069 0.000 0.670 71 G HN 1.146 nan 8.290 nan 0.000 0.528 72 Q N 0.138 119.941 119.800 0.006 0.000 2.392 72 Q HA 0.513 4.855 4.340 0.004 0.000 0.262 72 Q C -2.610 173.349 176.000 -0.068 0.000 1.003 72 Q CA -1.542 54.252 55.803 -0.014 0.000 0.888 72 Q CB 0.684 29.439 28.738 0.027 0.000 1.260 72 Q HN 0.237 nan 8.270 nan 0.000 0.435 73 P HA 0.064 nan 4.420 nan 0.000 0.276 73 P C -0.949 176.252 177.300 -0.164 0.000 1.235 73 P CA -0.219 62.830 63.100 -0.085 0.000 0.772 73 P CB 1.057 32.727 31.700 -0.050 0.000 0.871 74 V N 0.900 120.704 119.914 -0.184 0.000 3.130 74 V HA 0.629 4.751 4.120 0.004 0.000 0.310 74 V C -0.452 175.569 176.094 -0.122 0.000 1.158 74 V CA -1.420 60.722 62.300 -0.264 0.000 1.029 74 V CB 2.307 33.794 31.823 -0.559 0.000 1.057 74 V HN 0.361 nan 8.190 nan 0.000 0.436 75 R N 1.282 121.719 120.500 -0.105 0.000 2.254 75 R HA 0.682 5.024 4.340 0.004 0.000 0.318 75 R C -1.432 174.827 176.300 -0.069 0.000 1.031 75 R CA -0.600 55.423 56.100 -0.128 0.000 0.905 75 R CB 1.093 31.243 30.300 -0.250 0.000 1.050 75 R HN 0.743 nan 8.270 nan 0.000 0.456 76 I N 5.123 125.682 120.570 -0.018 0.000 2.336 76 I HA 0.220 4.392 4.170 0.004 0.000 0.292 76 I C -0.836 175.296 176.117 0.026 0.000 0.991 76 I CA -0.270 61.097 61.300 0.111 0.000 1.227 76 I CB 1.095 39.220 38.000 0.208 0.000 1.366 76 I HN 0.506 nan 8.210 nan 0.000 0.466 77 Y N 6.938 127.274 120.300 0.061 0.000 2.330 77 Y HA 0.551 5.103 4.550 0.003 0.000 0.336 77 Y C -0.290 175.569 175.900 -0.067 0.000 1.036 77 Y CA -0.491 57.557 58.100 -0.088 0.000 1.125 77 Y CB 1.015 39.359 38.460 -0.193 0.000 1.194 77 Y HN 0.533 nan 8.280 nan 0.000 0.469 78 Y N -0.672 119.596 120.300 -0.053 0.000 2.588 78 Y HA 0.701 5.253 4.550 0.004 0.000 0.343 78 Y C -1.365 174.415 175.900 -0.201 0.000 1.065 78 Y CA -1.807 56.219 58.100 -0.123 0.000 1.038 78 Y CB 1.683 40.141 38.460 -0.003 0.000 1.297 78 Y HN 0.550 nan 8.280 nan 0.000 0.467 79 E N 4.222 124.338 120.200 -0.141 0.000 2.185 79 E HA 0.482 4.834 4.350 0.004 0.000 0.261 79 E C -2.916 173.704 176.600 0.032 0.000 0.879 79 E CA -2.742 53.572 56.400 -0.143 0.000 0.756 79 E CB 1.936 31.505 29.700 -0.218 0.000 1.152 79 E HN 0.468 nan 8.360 nan 0.000 0.416 80 P HA 0.133 nan 4.420 nan 0.000 0.272 80 P C 0.546 177.850 177.300 0.007 0.000 1.223 80 P CA 0.801 63.974 63.100 0.121 0.000 0.784 80 P CB 0.952 32.743 31.700 0.152 0.000 0.923 81 G N 0.753 109.547 108.800 -0.011 0.000 2.148 81 G HA2 -0.258 3.705 3.960 0.004 0.000 0.254 81 G HA3 -0.258 3.705 3.960 0.004 0.000 0.254 81 G C 0.703 175.538 174.900 -0.107 0.000 0.981 81 G CA 0.174 45.256 45.100 -0.029 0.000 0.670 81 G HN 0.376 nan 8.290 nan 0.000 0.528 82 V N -1.074 118.672 119.914 -0.280 0.000 2.346 82 V HA 0.126 4.248 4.120 0.004 0.000 0.244 82 V C 1.566 177.388 176.094 -0.453 0.000 1.037 82 V CA 1.600 63.599 62.300 -0.502 0.000 1.029 82 V CB -0.362 30.927 31.823 -0.890 0.000 0.663 82 V HN 0.454 nan 8.190 nan 0.000 0.454 83 W N 0.624 121.941 121.300 0.027 0.000 2.287 83 W HA 0.429 5.092 4.660 0.004 0.000 0.313 83 W C 1.112 177.629 176.519 -0.004 0.000 1.267 83 W CA 0.113 57.420 57.345 -0.063 0.000 1.201 83 W CB 0.462 29.875 29.460 -0.079 0.000 1.196 83 W HN 0.080 nan 8.180 nan 0.000 0.536 84 T N -1.797 112.873 114.554 0.193 0.000 2.986 84 T HA 0.009 4.361 4.350 0.004 0.000 0.264 84 T C -0.102 174.690 174.700 0.153 0.000 0.964 84 T CA -0.253 61.929 62.100 0.136 0.000 0.895 84 T CB -0.523 68.397 68.868 0.087 0.000 1.163 84 T HN 0.223 nan 8.240 nan 0.000 0.517 85 Y N 4.680 124.998 120.300 0.030 0.000 2.713 85 Y HA 0.274 4.826 4.550 0.004 0.000 0.341 85 Y C -1.778 174.188 175.900 0.109 0.000 1.167 85 Y CA -2.608 55.516 58.100 0.040 0.000 1.503 85 Y CB 0.771 39.224 38.460 -0.013 0.000 1.199 85 Y HN 0.021 nan 8.280 nan 0.000 0.525 86 P HA -0.150 nan 4.420 nan 0.000 0.216 86 P C -1.374 175.777 177.300 -0.249 0.000 1.153 86 P CA 1.824 64.794 63.100 -0.216 0.000 0.858 86 P CB -0.538 31.059 31.700 -0.172 0.000 0.789 87 P HA -0.153 nan 4.420 nan 0.000 0.218 87 P C 1.485 178.761 177.300 -0.039 0.000 1.149 87 P CA 0.968 63.928 63.100 -0.234 0.000 0.817 87 P CB -0.505 31.048 31.700 -0.244 0.000 0.785 88 F N 0.191 120.083 119.950 -0.096 0.000 2.075 88 F HA -0.212 4.317 4.527 0.004 0.000 0.297 88 F C 2.027 177.810 175.800 -0.027 0.000 1.113 88 F CA 1.389 59.391 58.000 0.003 0.000 1.218 88 F CB -0.666 38.389 39.000 0.092 0.000 0.984 88 F HN -0.317 nan 8.300 nan 0.000 0.472 89 V N 0.569 120.662 119.914 0.299 0.000 2.343 89 V HA -0.321 3.801 4.120 0.004 0.000 0.247 89 V C 2.397 178.512 176.094 0.035 0.000 1.051 89 V CA 2.186 64.606 62.300 0.200 0.000 1.036 89 V CB -0.692 31.236 31.823 0.175 0.000 0.654 89 V HN 0.281 nan 8.190 nan 0.000 0.451 90 K N -0.184 120.209 120.400 -0.011 0.000 2.032 90 K HA -0.183 4.139 4.320 0.004 0.000 0.209 90 K C 2.216 178.769 176.600 -0.079 0.000 1.048 90 K CA 1.698 57.957 56.287 -0.046 0.000 0.927 90 K CB -0.347 32.118 32.500 -0.057 0.000 0.712 90 K HN 0.481 nan 8.250 nan 0.000 0.441 91 A N 0.160 122.909 122.820 -0.119 0.000 1.970 91 A HA 0.019 4.341 4.320 0.004 0.000 0.216 91 A C 1.610 179.065 177.584 -0.215 0.000 1.170 91 A CA 1.020 52.959 52.037 -0.162 0.000 0.645 91 A CB -0.009 18.879 19.000 -0.186 0.000 0.816 91 A HN 0.156 nan 8.150 nan 0.000 0.447 92 L N -3.635 117.424 121.223 -0.273 0.000 3.517 92 L HA 0.423 4.765 4.340 0.004 0.000 0.192 92 L C 0.649 177.432 176.870 -0.145 0.000 1.303 92 L CA 0.427 55.085 54.840 -0.302 0.000 1.685 92 L CB 0.412 42.096 42.059 -0.626 0.000 1.877 92 L HN 0.223 nan 8.230 nan 0.000 0.882 93 T N -1.925 112.593 114.554 -0.060 0.000 2.733 93 T HA 0.175 4.528 4.350 0.004 0.000 0.312 93 T C -0.137 174.768 174.700 0.341 0.000 1.590 93 T CA 0.138 62.300 62.100 0.103 0.000 1.005 93 T CB 1.343 70.256 68.868 0.075 0.000 1.528 93 T HN 0.363 nan 8.240 nan 0.000 0.496 94 S N 1.390 117.258 115.700 0.279 0.000 2.556 94 S HA 0.228 4.701 4.470 0.004 0.000 0.216 94 S C 0.463 175.152 174.600 0.149 0.000 0.970 94 S CA -0.276 58.104 58.200 0.299 0.000 0.912 94 S CB -0.298 62.983 63.200 0.136 0.000 0.790 94 S HN 0.581 nan 8.310 nan 0.000 0.504 95 N N 3.109 121.935 118.700 0.209 0.000 2.475 95 N HA 0.489 5.231 4.740 0.004 0.000 0.267 95 N C -0.387 175.225 175.510 0.170 0.000 1.169 95 N CA 0.244 53.368 53.050 0.125 0.000 0.947 95 N CB 1.223 39.764 38.487 0.089 0.000 1.061 95 N HN 0.500 nan 8.380 nan 0.000 0.466 96 A N 2.162 124.932 122.820 -0.082 0.000 2.309 96 A HA 0.381 4.704 4.320 0.004 0.000 0.298 96 A C -0.090 177.497 177.584 0.004 0.000 1.165 96 A CA -0.607 51.425 52.037 -0.008 0.000 0.821 96 A CB 0.344 19.108 19.000 -0.394 0.000 1.102 96 A HN 0.619 nan 8.150 nan 0.000 0.500 97 L N 3.786 125.070 121.223 0.102 0.000 2.319 97 L HA 0.435 4.777 4.340 0.004 0.000 0.280 97 L C 0.796 177.620 176.870 -0.076 0.000 1.099 97 L CA 0.598 55.471 54.840 0.055 0.000 0.828 97 L CB 1.387 43.504 42.059 0.096 0.000 1.150 97 L HN 0.749 nan 8.230 nan 0.000 0.442 98 V N 1.923 121.718 119.914 -0.197 0.000 3.432 98 V HA 0.822 4.944 4.120 0.004 0.000 0.298 98 V C 0.427 176.411 176.094 -0.183 0.000 1.464 98 V CA 0.492 62.523 62.300 -0.449 0.000 1.046 98 V CB -0.144 30.921 31.823 -1.264 0.000 0.887 98 V HN 0.934 nan 8.190 nan 0.000 0.441 99 G N -0.008 108.800 108.800 0.013 0.000 2.387 99 G HA2 0.596 4.559 3.960 0.004 0.000 0.294 99 G HA3 0.596 4.559 3.960 0.004 0.000 0.294 99 G C -2.082 173.035 174.900 0.363 0.000 1.509 99 G CA -0.683 44.452 45.100 0.058 0.000 0.806 99 G HN 0.275 nan 8.290 nan 0.000 0.546 100 L N 0.026 121.477 121.223 0.380 0.000 2.466 100 L HA 0.798 5.140 4.340 0.004 0.000 0.258 100 L C -0.280 176.854 176.870 0.439 0.000 0.973 100 L CA -0.817 54.287 54.840 0.441 0.000 0.826 100 L CB 2.636 44.986 42.059 0.485 0.000 1.372 100 L HN 0.610 nan 8.230 nan 0.000 0.409 101 S N -0.520 115.380 115.700 0.333 0.000 2.564 101 S HA 0.561 5.033 4.470 0.004 0.000 0.274 101 S C -0.517 174.148 174.600 0.108 0.000 1.124 101 S CA -0.726 57.656 58.200 0.304 0.000 0.869 101 S CB 2.218 65.602 63.200 0.307 0.000 1.105 101 S HN 0.720 nan 8.310 nan 0.000 0.472 102 T N -0.680 113.987 114.554 0.187 0.000 2.860 102 T HA 0.518 4.871 4.350 0.004 0.000 0.299 102 T C 0.063 174.800 174.700 0.062 0.000 1.045 102 T CA -0.340 61.788 62.100 0.046 0.000 1.071 102 T CB -0.086 68.873 68.868 0.151 0.000 0.985 102 T HN 0.578 nan 8.240 nan 0.000 0.537 103 c N 1.574 120.173 118.600 -0.002 0.000 2.614 103 c HA 0.720 5.292 4.570 0.004 0.000 0.320 103 c C 1.889 175.991 174.090 0.020 0.000 1.200 103 c CA -0.141 56.197 56.329 0.015 0.000 1.700 103 c CB 1.637 44.132 42.510 -0.023 0.000 2.275 103 c HN 1.180 nan 8.230 nan 0.000 0.492 104 T N -0.631 113.942 114.554 0.031 0.000 3.034 104 T HA 0.150 4.502 4.350 0.004 0.000 0.248 104 T C 0.739 175.447 174.700 0.013 0.000 1.040 104 T CA 1.366 63.480 62.100 0.023 0.000 1.107 104 T CB -0.036 68.850 68.868 0.031 0.000 0.932 104 T HN 0.905 nan 8.240 nan 0.000 0.474 105 T N -1.010 113.551 114.554 0.012 0.000 2.724 105 T HA 0.482 4.834 4.350 0.004 0.000 0.274 105 T C 1.387 176.087 174.700 -0.000 0.000 0.984 105 T CA 0.257 62.360 62.100 0.006 0.000 1.024 105 T CB 1.067 69.940 68.868 0.008 0.000 1.320 105 T HN 0.089 nan 8.240 nan 0.000 0.555 106 S N -1.008 114.692 115.700 -0.001 0.000 2.474 106 S HA -0.009 4.463 4.470 0.004 0.000 0.235 106 S C 1.659 176.258 174.600 -0.002 0.000 0.997 106 S CA 1.480 59.678 58.200 -0.003 0.000 0.949 106 S CB -0.759 62.441 63.200 0.000 0.000 0.766 106 S HN 0.920 nan 8.310 nan 0.000 0.517 107 T N 0.077 114.630 114.554 -0.001 0.000 2.980 107 T HA 0.198 4.551 4.350 0.004 0.000 0.252 107 T C -0.364 174.333 174.700 -0.005 0.000 0.962 107 T CA -0.242 61.854 62.100 -0.006 0.000 0.932 107 T CB 0.110 68.977 68.868 -0.003 0.000 1.188 107 T HN 0.198 nan 8.240 nan 0.000 0.500 108 E N 1.644 121.849 120.200 0.008 0.000 2.130 108 E HA 0.454 4.806 4.350 0.004 0.000 0.284 108 E C -0.819 175.805 176.600 0.040 0.000 1.018 108 E CA -0.135 56.280 56.400 0.025 0.000 0.817 108 E CB 0.900 30.619 29.700 0.032 0.000 1.078 108 E HN 0.378 nan 8.360 nan 0.000 0.396 109 c N 2.506 121.141 118.600 0.058 0.000 3.090 109 c HA 0.389 4.962 4.570 0.004 0.000 0.305 109 c C -0.188 174.014 174.090 0.187 0.000 1.292 109 c CA -1.054 55.333 56.329 0.097 0.000 1.482 109 c CB 1.021 43.552 42.510 0.035 0.000 1.897 109 c HN 0.734 nan 8.230 nan 0.000 0.469 110 F N 2.322 122.310 119.950 0.064 0.000 2.484 110 F HA 0.550 5.079 4.527 0.002 0.000 0.360 110 F C 0.789 176.674 175.800 0.141 0.000 1.101 110 F CA 1.875 59.931 58.000 0.093 0.000 1.251 110 F CB -0.077 38.980 39.000 0.096 0.000 1.132 110 F HN 1.129 nan 8.300 nan 0.000 0.570 111 G N 5.539 114.044 108.800 -0.490 0.000 2.384 111 G HA2 0.046 4.008 3.960 0.004 0.000 0.668 111 G HA3 0.046 4.008 3.960 0.004 0.000 0.668 111 G C -3.044 171.808 174.900 -0.080 0.000 1.280 111 G CA -0.802 44.073 45.100 -0.374 0.000 0.992 111 G HN 0.658 nan 8.290 nan 0.000 0.512 112 P HA 0.390 nan 4.420 nan 0.000 0.273 112 P C -0.852 176.487 177.300 0.065 0.000 1.250 112 P CA -0.213 62.883 63.100 -0.006 0.000 0.793 112 P CB 0.527 32.100 31.700 -0.212 0.000 1.011 113 D N 0.571 120.969 120.400 -0.003 0.000 2.264 113 D HA 0.228 4.871 4.640 0.004 0.000 0.249 113 D C 0.267 176.520 176.300 -0.078 0.000 1.070 113 D CA 0.110 54.093 54.000 -0.028 0.000 0.912 113 D CB 0.871 41.644 40.800 -0.045 0.000 1.193 113 D HN 0.278 nan 8.370 nan 0.000 0.427 114 R N 1.855 122.305 120.500 -0.083 0.000 2.407 114 R HA 0.252 4.595 4.340 0.004 0.000 0.298 114 R C -0.898 175.285 176.300 -0.195 0.000 1.166 114 R CA -0.677 55.330 56.100 -0.155 0.000 1.006 114 R CB 0.294 30.540 30.300 -0.090 0.000 1.145 114 R HN 0.477 nan 8.270 nan 0.000 0.538 115 K N 2.486 122.791 120.400 -0.158 0.000 2.527 115 K HA 0.362 4.685 4.320 0.004 0.000 0.260 115 K C -1.114 175.423 176.600 -0.105 0.000 0.937 115 K CA -1.116 55.082 56.287 -0.148 0.000 0.826 115 K CB 1.995 34.417 32.500 -0.129 0.000 1.359 115 K HN 0.117 nan 8.250 nan 0.000 0.434 116 K N 2.191 122.533 120.400 -0.096 0.000 2.489 116 K HA 0.003 4.325 4.320 0.004 0.000 0.278 116 K C -0.063 176.510 176.600 -0.045 0.000 1.000 116 K CA 0.247 56.497 56.287 -0.062 0.000 1.012 116 K CB 0.125 32.593 32.500 -0.053 0.000 0.903 116 K HN 0.545 nan 8.250 nan 0.000 0.485 117 N N 0.000 118.682 118.700 -0.030 0.000 1.763 117 N HA 0.000 4.742 4.740 0.004 0.000 0.220 117 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 117 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667