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 2dtc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PTXEGPLRRK TLLKEGRKPA LSSWTRYWVV LSGATLLYYG AKSLRGTDRK DATA SEQUENCE HYKSTPGKKV SIVGWXVQLP DDPEHPDIFQ LNNPDKGNVY KFQTGSRFHA DATA SEQUENCE ILWHKHLDDA CKSSR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.208 177.300 -0.154 0.000 1.155 1 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 1 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 5 G N 1.352 109.721 108.800 -0.719 0.000 2.325 5 G HA2 0.348 4.306 3.960 -0.003 0.000 0.297 5 G HA3 0.348 4.306 3.960 -0.003 0.000 0.297 5 G C -3.267 170.964 174.900 -1.115 0.000 1.448 5 G CA -0.819 43.751 45.100 -0.885 0.000 0.838 5 G HN 0.226 nan 8.290 nan 0.000 0.579 6 P HA 0.551 nan 4.420 nan 0.000 0.287 6 P C -0.681 176.521 177.300 -0.165 0.000 1.294 6 P CA -0.156 62.770 63.100 -0.289 0.000 0.776 6 P CB 1.299 33.058 31.700 0.098 0.000 0.889 7 L N 3.779 124.917 121.223 -0.142 0.000 2.371 7 L HA 0.566 4.905 4.340 -0.003 0.000 0.262 7 L C 0.389 177.325 176.870 0.109 0.000 1.006 7 L CA -1.101 53.699 54.840 -0.067 0.000 0.818 7 L CB 2.540 44.502 42.059 -0.161 0.000 1.354 7 L HN 0.208 nan 8.230 nan 0.000 0.415 8 R N 1.160 121.713 120.500 0.087 0.000 2.460 8 R HA 0.594 4.932 4.340 -0.003 0.000 0.303 8 R C -0.826 175.649 176.300 0.291 0.000 0.968 8 R CA -0.529 55.676 56.100 0.174 0.000 0.889 8 R CB 1.883 32.180 30.300 -0.005 0.000 1.123 8 R HN 0.421 nan 8.270 nan 0.000 0.455 9 R N 1.588 122.278 120.500 0.317 0.000 2.670 9 R HA 0.407 4.745 4.340 -0.003 0.000 0.289 9 R C -1.124 175.173 176.300 -0.004 0.000 0.965 9 R CA -0.764 55.299 56.100 -0.063 0.000 0.899 9 R CB 1.350 31.457 30.300 -0.322 0.000 1.173 9 R HN 0.487 nan 8.270 nan 0.000 0.456 10 K N 2.196 122.393 120.400 -0.338 0.000 2.397 10 K HA 0.300 4.618 4.320 -0.003 0.000 0.253 10 K C -1.351 175.053 176.600 -0.327 0.000 0.932 10 K CA -0.502 55.428 56.287 -0.595 0.000 0.795 10 K CB 2.064 33.687 32.500 -1.461 0.000 1.159 10 K HN 0.501 nan 8.250 nan 0.000 0.424 11 T N 5.287 119.714 114.554 -0.212 0.000 2.743 11 T HA 0.236 4.584 4.350 -0.003 0.000 0.293 11 T C 1.209 175.744 174.700 -0.275 0.000 0.945 11 T CA -0.411 61.578 62.100 -0.184 0.000 1.030 11 T CB 0.658 69.472 68.868 -0.090 0.000 0.912 11 T HN 0.530 nan 8.240 nan 0.000 0.483 12 L N 2.871 123.903 121.223 -0.319 0.000 2.357 12 L HA 0.419 4.757 4.340 -0.003 0.000 0.211 12 L C 0.242 176.973 176.870 -0.233 0.000 1.075 12 L CA 0.622 55.309 54.840 -0.255 0.000 0.830 12 L CB 0.109 42.036 42.059 -0.220 0.000 0.996 12 L HN 0.386 nan 8.230 nan 0.000 0.467 13 L N 0.039 121.084 121.223 -0.296 0.000 2.482 13 L HA 0.416 4.754 4.340 -0.003 0.000 0.263 13 L C -0.932 175.764 176.870 -0.290 0.000 0.957 13 L CA -0.467 54.226 54.840 -0.246 0.000 0.836 13 L CB 2.892 44.823 42.059 -0.214 0.000 1.324 13 L HN -0.113 nan 8.230 nan 0.000 0.406 14 K N 3.020 123.306 120.400 -0.190 0.000 2.578 14 K HA 0.336 4.654 4.320 -0.003 0.000 0.250 14 K C -0.468 176.072 176.600 -0.100 0.000 0.955 14 K CA -0.338 55.862 56.287 -0.143 0.000 0.825 14 K CB 1.245 33.688 32.500 -0.096 0.000 1.151 14 K HN 0.647 nan 8.250 nan 0.000 0.432 15 E N 2.370 122.517 120.200 -0.088 0.000 2.476 15 E HA -0.267 4.081 4.350 -0.003 0.000 0.251 15 E C 0.417 176.972 176.600 -0.075 0.000 1.130 15 E CA 0.764 57.124 56.400 -0.067 0.000 0.736 15 E CB -1.357 28.317 29.700 -0.043 0.000 1.298 15 E HN 1.178 nan 8.360 nan 0.000 0.400 16 G N 0.197 108.938 108.800 -0.098 0.000 2.179 16 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.260 16 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.260 16 G C 0.180 175.029 174.900 -0.084 0.000 0.977 16 G CA 0.767 45.812 45.100 -0.091 0.000 0.641 16 G HN 0.517 nan 8.290 nan 0.000 0.533 17 R N -0.616 119.831 120.500 -0.088 0.000 2.807 17 R HA 0.755 5.093 4.340 -0.003 0.000 0.276 17 R C -0.300 175.944 176.300 -0.094 0.000 0.979 17 R CA -1.181 54.871 56.100 -0.079 0.000 0.928 17 R CB 1.405 31.667 30.300 -0.063 0.000 1.191 17 R HN 0.104 nan 8.270 nan 0.000 0.471 18 K N 2.339 122.685 120.400 -0.089 0.000 2.368 18 K HA 0.204 4.522 4.320 -0.003 0.000 0.282 18 K C -2.137 174.409 176.600 -0.091 0.000 1.035 18 K CA -1.449 54.778 56.287 -0.100 0.000 0.973 18 K CB 0.375 32.821 32.500 -0.090 0.000 0.957 18 K HN 0.434 nan 8.250 nan 0.000 0.474 19 P HA -0.021 nan 4.420 nan 0.000 0.272 19 P C 0.195 177.450 177.300 -0.076 0.000 1.230 19 P CA -0.086 62.963 63.100 -0.085 0.000 0.788 19 P CB 0.812 32.455 31.700 -0.095 0.000 0.949 20 A N 2.590 125.374 122.820 -0.060 0.000 1.883 20 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 20 A C 0.758 178.306 177.584 -0.060 0.000 1.186 20 A CA 1.471 53.477 52.037 -0.052 0.000 0.624 20 A CB -0.843 18.133 19.000 -0.041 0.000 0.822 20 A HN 0.500 nan 8.150 nan 0.000 0.444 21 L N 0.448 121.631 121.223 -0.066 0.000 2.376 21 L HA 0.341 4.679 4.340 -0.003 0.000 0.275 21 L C -0.568 176.239 176.870 -0.105 0.000 0.987 21 L CA -0.473 54.322 54.840 -0.076 0.000 0.828 21 L CB 2.193 44.217 42.059 -0.057 0.000 1.249 21 L HN 0.278 nan 8.230 nan 0.000 0.409 22 S N 0.742 116.355 115.700 -0.144 0.000 2.505 22 S HA 0.529 4.997 4.470 -0.003 0.000 0.280 22 S C -0.123 174.305 174.600 -0.287 0.000 1.197 22 S CA -0.666 57.405 58.200 -0.214 0.000 1.138 22 S CB 0.917 63.971 63.200 -0.244 0.000 1.010 22 S HN 0.566 nan 8.310 nan 0.000 0.480 23 S N 2.056 117.612 115.700 -0.240 0.000 2.718 23 S HA 0.737 5.205 4.470 -0.003 0.000 0.300 23 S C -0.579 173.852 174.600 -0.282 0.000 1.117 23 S CA -1.098 56.960 58.200 -0.237 0.000 1.002 23 S CB 0.155 63.309 63.200 -0.076 0.000 1.092 23 S HN 0.747 nan 8.310 nan 0.000 0.542 24 W N 0.659 121.936 121.300 -0.039 0.000 2.251 24 W HA 0.502 5.161 4.660 -0.002 0.000 0.329 24 W C 0.132 176.621 176.519 -0.049 0.000 1.234 24 W CA -0.194 57.125 57.345 -0.045 0.000 1.228 24 W CB 1.062 30.500 29.460 -0.036 0.000 1.135 24 W HN 0.527 nan 8.180 nan 0.000 0.576 25 T N 3.207 117.883 114.554 0.203 0.000 2.848 25 T HA 0.413 4.761 4.350 -0.003 0.000 0.285 25 T C -0.391 174.262 174.700 -0.077 0.000 0.995 25 T CA -1.029 61.064 62.100 -0.011 0.000 0.970 25 T CB 1.015 69.813 68.868 -0.117 0.000 0.976 25 T HN 0.187 nan 8.240 nan 0.000 0.441 26 R N 2.014 122.441 120.500 -0.121 0.000 2.340 26 R HA 0.566 4.904 4.340 -0.003 0.000 0.300 26 R C -1.116 175.139 176.300 -0.075 0.000 1.069 26 R CA -0.305 55.811 56.100 0.027 0.000 0.984 26 R CB 0.528 30.936 30.300 0.179 0.000 1.003 26 R HN 0.565 nan 8.270 nan 0.000 0.459 27 Y N 0.551 121.004 120.300 0.255 0.000 2.625 27 Y HA 0.283 4.833 4.550 -0.000 0.000 0.338 27 Y C -0.832 174.886 175.900 -0.302 0.000 1.123 27 Y CA -1.023 57.171 58.100 0.157 0.000 1.046 27 Y CB 1.513 40.134 38.460 0.268 0.000 1.299 27 Y HN 0.549 nan 8.280 nan 0.000 0.464 28 W N 3.683 124.808 121.300 -0.292 0.000 2.429 28 W HA 0.727 5.383 4.660 -0.006 0.000 0.314 28 W C -1.918 174.653 176.519 0.087 0.000 1.062 28 W CA -0.810 56.328 57.345 -0.345 0.000 1.211 28 W CB 1.437 30.704 29.460 -0.322 0.000 1.305 28 W HN 0.297 nan 8.180 nan 0.000 0.476 29 V N 6.823 126.535 119.914 -0.337 0.000 2.555 29 V HA 0.428 4.546 4.120 -0.003 0.000 0.302 29 V C -0.339 175.719 176.094 -0.060 0.000 1.038 29 V CA -0.821 61.349 62.300 -0.217 0.000 0.887 29 V CB 1.709 33.251 31.823 -0.470 0.000 0.991 29 V HN 0.283 nan 8.190 nan 0.000 0.434 30 V N 5.518 125.480 119.914 0.081 0.000 2.487 30 V HA 0.470 4.588 4.120 -0.003 0.000 0.298 30 V C -0.617 175.499 176.094 0.037 0.000 1.028 30 V CA -0.628 61.752 62.300 0.133 0.000 0.860 30 V CB 1.815 33.806 31.823 0.279 0.000 0.991 30 V HN 0.676 nan 8.190 nan 0.000 0.427 31 L N 4.654 125.875 121.223 -0.004 0.000 2.262 31 L HA 0.681 5.019 4.340 -0.003 0.000 0.288 31 L C 0.065 176.883 176.870 -0.086 0.000 1.035 31 L CA 0.575 55.379 54.840 -0.060 0.000 0.820 31 L CB 1.504 43.514 42.059 -0.082 0.000 1.204 31 L HN 0.647 nan 8.230 nan 0.000 0.424 32 S N 4.367 120.028 115.700 -0.065 0.000 2.566 32 S HA 0.728 5.197 4.470 -0.003 0.000 0.324 32 S C 0.577 175.138 174.600 -0.065 0.000 1.081 32 S CA 0.240 58.407 58.200 -0.054 0.000 1.105 32 S CB 0.217 63.407 63.200 -0.017 0.000 0.981 32 S HN 1.453 nan 8.310 nan 0.000 0.464 33 G N 4.346 113.102 108.800 -0.073 0.000 2.574 33 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.301 33 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.301 33 G C 0.622 175.474 174.900 -0.080 0.000 1.166 33 G CA 0.200 45.260 45.100 -0.067 0.000 0.971 33 G HN 1.829 nan 8.290 nan 0.000 0.542 34 A N -0.299 122.473 122.820 -0.080 0.000 2.594 34 A HA 0.675 4.993 4.320 -0.003 0.000 0.287 34 A C 0.584 178.084 177.584 -0.139 0.000 1.227 34 A CA 1.404 53.378 52.037 -0.104 0.000 0.952 34 A CB 0.291 19.239 19.000 -0.087 0.000 1.161 34 A HN 1.106 nan 8.150 nan 0.000 0.524 35 T N 0.901 115.384 114.554 -0.118 0.000 2.807 35 T HA 0.570 4.918 4.350 -0.003 0.000 0.279 35 T C -0.443 174.178 174.700 -0.132 0.000 0.993 35 T CA -0.205 61.819 62.100 -0.126 0.000 0.970 35 T CB 1.307 70.127 68.868 -0.079 0.000 0.950 35 T HN 0.234 nan 8.240 nan 0.000 0.441 36 L N 4.061 125.181 121.223 -0.172 0.000 2.275 36 L HA 0.498 4.836 4.340 -0.003 0.000 0.288 36 L C -0.749 176.018 176.870 -0.172 0.000 1.046 36 L CA -1.055 53.648 54.840 -0.228 0.000 0.805 36 L CB 0.860 42.704 42.059 -0.358 0.000 1.193 36 L HN 0.243 nan 8.230 nan 0.000 0.426 37 L N 4.155 125.278 121.223 -0.168 0.000 2.322 37 L HA 0.454 4.792 4.340 -0.003 0.000 0.281 37 L C -0.673 176.081 176.870 -0.193 0.000 1.014 37 L CA -0.440 54.330 54.840 -0.117 0.000 0.815 37 L CB 1.209 43.242 42.059 -0.042 0.000 1.247 37 L HN 0.417 nan 8.230 nan 0.000 0.421 38 Y N 2.423 122.553 120.300 -0.283 0.000 2.335 38 Y HA 0.464 5.011 4.550 -0.004 0.000 0.338 38 Y C -0.633 175.145 175.900 -0.204 0.000 0.977 38 Y CA -0.522 57.448 58.100 -0.217 0.000 1.114 38 Y CB 1.665 39.847 38.460 -0.462 0.000 1.182 38 Y HN 0.339 nan 8.280 nan 0.000 0.463 39 Y N 1.489 122.036 120.300 0.412 0.000 2.334 39 Y HA 0.514 5.062 4.550 -0.004 0.000 0.336 39 Y C 0.780 177.029 175.900 0.581 0.000 0.960 39 Y CA -1.198 57.157 58.100 0.426 0.000 1.164 39 Y CB 1.467 40.157 38.460 0.382 0.000 1.155 39 Y HN 0.763 nan 8.280 nan 0.000 0.478 40 G N 1.386 110.546 108.800 0.600 0.000 2.636 40 G HA2 0.432 4.390 3.960 -0.003 0.000 0.246 40 G HA3 0.432 4.390 3.960 -0.003 0.000 0.246 40 G C -0.212 174.973 174.900 0.475 0.000 1.216 40 G CA -0.425 44.959 45.100 0.474 0.000 0.854 40 G HN 0.828 nan 8.290 nan 0.000 0.572 41 A N 0.252 123.257 122.820 0.308 0.000 2.407 41 A HA 0.400 4.719 4.320 -0.003 0.000 0.248 41 A C 1.253 178.838 177.584 0.001 0.000 1.082 41 A CA -0.104 51.970 52.037 0.063 0.000 0.785 41 A CB 0.604 19.578 19.000 -0.044 0.000 1.020 41 A HN 0.730 nan 8.150 nan 0.000 0.489 42 K N 0.240 120.587 120.400 -0.089 0.000 2.284 42 K HA 0.058 4.376 4.320 -0.003 0.000 0.198 42 K C 0.766 177.337 176.600 -0.049 0.000 1.048 42 K CA 1.165 57.432 56.287 -0.033 0.000 0.987 42 K CB 0.095 32.579 32.500 -0.026 0.000 0.800 42 K HN 0.845 nan 8.250 nan 0.000 0.486 43 S N -1.130 114.511 115.700 -0.098 0.000 2.900 43 S HA 0.338 4.806 4.470 -0.003 0.000 0.320 43 S C 0.630 175.170 174.600 -0.101 0.000 1.130 43 S CA -0.875 57.273 58.200 -0.088 0.000 0.863 43 S CB 0.573 63.715 63.200 -0.097 0.000 1.295 43 S HN 0.006 nan 8.310 nan 0.000 0.596 44 L N -0.090 121.080 121.223 -0.088 0.000 2.567 44 L HA 0.435 4.773 4.340 -0.003 0.000 0.225 44 L C 1.114 177.930 176.870 -0.091 0.000 1.119 44 L CA 0.248 55.045 54.840 -0.072 0.000 0.871 44 L CB -0.032 41.998 42.059 -0.047 0.000 1.036 44 L HN 0.574 nan 8.230 nan 0.000 0.459 45 R N -0.096 120.313 120.500 -0.151 0.000 2.668 45 R HA 0.611 4.949 4.340 -0.003 0.000 0.272 45 R C -1.298 174.779 176.300 -0.371 0.000 1.019 45 R CA -0.082 55.909 56.100 -0.180 0.000 0.894 45 R CB 2.185 32.399 30.300 -0.142 0.000 1.228 45 R HN -0.017 nan 8.270 nan 0.000 0.460 46 G N 0.743 109.346 108.800 -0.329 0.000 2.764 46 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.678 46 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.678 46 G C -0.141 174.794 174.900 0.058 0.000 1.341 46 G CA -0.135 44.620 45.100 -0.575 0.000 0.836 46 G HN 0.650 nan 8.290 nan 0.000 0.632 47 T N -1.659 113.136 114.554 0.401 0.000 3.170 47 T HA 0.393 4.741 4.350 -0.003 0.000 0.288 47 T C 0.071 175.179 174.700 0.681 0.000 0.992 47 T CA 0.212 62.664 62.100 0.587 0.000 0.909 47 T CB 0.629 69.708 68.868 0.353 0.000 1.133 47 T HN 0.422 nan 8.240 nan 0.000 0.530 48 D N 1.745 122.499 120.400 0.590 0.000 2.329 48 D HA 0.399 5.037 4.640 -0.003 0.000 0.246 48 D C 1.327 177.615 176.300 -0.020 0.000 1.111 48 D CA -0.743 53.355 54.000 0.164 0.000 0.941 48 D CB 1.120 41.804 40.800 -0.193 0.000 1.169 48 D HN -0.048 nan 8.370 nan 0.000 0.441 49 R N 1.668 121.876 120.500 -0.487 0.000 2.117 49 R HA -0.185 4.153 4.340 -0.003 0.000 0.243 49 R C 1.660 177.698 176.300 -0.437 0.000 1.143 49 R CA 1.875 57.392 56.100 -0.972 0.000 0.968 49 R CB -0.235 29.412 30.300 -1.089 0.000 0.863 49 R HN 0.520 nan 8.270 nan 0.000 0.444 50 K N -1.463 118.704 120.400 -0.387 0.000 2.360 50 K HA -0.155 4.163 4.320 -0.003 0.000 0.201 50 K C 0.872 177.314 176.600 -0.264 0.000 1.046 50 K CA 1.854 57.950 56.287 -0.318 0.000 0.945 50 K CB -0.346 31.955 32.500 -0.331 0.000 0.750 50 K HN 0.485 nan 8.250 nan 0.000 0.464 51 H N -0.956 118.039 119.070 -0.124 0.000 2.547 51 H HA 0.112 4.670 4.556 0.002 0.000 0.266 51 H C -0.494 174.501 175.328 -0.555 0.000 0.988 51 H CA -0.125 55.739 56.048 -0.307 0.000 1.147 51 H CB 0.032 29.577 29.762 -0.362 0.000 1.365 51 H HN 0.131 nan 8.280 nan 0.000 0.589 52 Y N 0.190 120.533 120.300 0.072 0.000 2.570 52 Y HA 0.279 4.828 4.550 -0.002 0.000 0.345 52 Y C 0.288 176.234 175.900 0.076 0.000 1.014 52 Y CA -1.493 56.684 58.100 0.129 0.000 1.063 52 Y CB 1.193 39.795 38.460 0.237 0.000 1.272 52 Y HN -0.156 nan 8.280 nan 0.000 0.477 53 K N -0.003 120.591 120.400 0.323 0.000 2.286 53 K HA 0.095 4.413 4.320 -0.003 0.000 0.256 53 K C 0.592 177.346 176.600 0.256 0.000 0.999 53 K CA 0.175 56.615 56.287 0.254 0.000 0.908 53 K CB 0.400 33.068 32.500 0.279 0.000 0.981 53 K HN 0.657 nan 8.250 nan 0.000 0.500 54 S N -0.242 115.570 115.700 0.187 0.000 2.458 54 S HA -0.054 4.414 4.470 -0.003 0.000 0.223 54 S C 0.683 175.476 174.600 0.322 0.000 1.019 54 S CA 0.494 58.783 58.200 0.148 0.000 0.937 54 S CB 0.320 63.563 63.200 0.071 0.000 0.788 54 S HN 0.686 nan 8.310 nan 0.000 0.511 55 T N 4.049 118.797 114.554 0.323 0.000 2.794 55 T HA 0.405 4.753 4.350 -0.003 0.000 0.280 55 T C -2.999 171.801 174.700 0.166 0.000 0.987 55 T CA -2.467 59.785 62.100 0.255 0.000 0.993 55 T CB 1.213 70.162 68.868 0.134 0.000 0.939 55 T HN -0.080 nan 8.240 nan 0.000 0.449 56 P HA 0.248 nan 4.420 nan 0.000 0.271 56 P C 0.672 177.886 177.300 -0.143 0.000 1.216 56 P CA -0.139 62.669 63.100 -0.487 0.000 0.771 56 P CB 1.010 32.316 31.700 -0.657 0.000 0.864 57 G N 2.781 111.540 108.800 -0.068 0.000 2.838 57 G HA2 0.052 4.010 3.960 -0.003 0.000 0.210 57 G HA3 0.052 4.010 3.960 -0.003 0.000 0.210 57 G C 0.350 175.229 174.900 -0.035 0.000 1.153 57 G CA 0.056 45.162 45.100 0.009 0.000 0.778 57 G HN 0.441 nan 8.290 nan 0.000 0.539 58 K N -0.541 119.817 120.400 -0.071 0.000 2.527 58 K HA 0.517 4.835 4.320 -0.003 0.000 0.260 58 K C -1.424 175.174 176.600 -0.004 0.000 0.937 58 K CA -0.773 55.460 56.287 -0.091 0.000 0.826 58 K CB 2.661 34.971 32.500 -0.316 0.000 1.359 58 K HN -0.002 nan 8.250 nan 0.000 0.434 59 K N 2.020 122.417 120.400 -0.005 0.000 2.565 59 K HA 0.438 4.757 4.320 -0.003 0.000 0.249 59 K C -1.824 174.777 176.600 0.001 0.000 0.958 59 K CA -0.614 55.676 56.287 0.005 0.000 0.806 59 K CB 1.698 34.186 32.500 -0.020 0.000 1.194 59 K HN 0.352 nan 8.250 nan 0.000 0.434 60 V N 2.403 122.312 119.914 -0.007 0.000 2.623 60 V HA 0.291 4.409 4.120 -0.003 0.000 0.304 60 V C -0.378 175.602 176.094 -0.190 0.000 1.054 60 V CA -0.923 61.335 62.300 -0.069 0.000 0.882 60 V CB 1.700 33.485 31.823 -0.064 0.000 1.002 60 V HN 0.821 nan 8.190 nan 0.000 0.424 61 S N 4.599 120.196 115.700 -0.171 0.000 2.523 61 S HA 0.456 4.924 4.470 -0.003 0.000 0.275 61 S C 0.626 174.926 174.600 -0.501 0.000 1.281 61 S CA -0.500 57.568 58.200 -0.221 0.000 1.050 61 S CB 0.390 63.536 63.200 -0.089 0.000 0.937 61 S HN 0.748 nan 8.310 nan 0.000 0.492 62 I N 2.912 123.129 120.570 -0.588 0.000 3.877 62 I HA 0.439 4.607 4.170 -0.003 0.000 0.332 62 I C -0.395 175.512 176.117 -0.350 0.000 1.525 62 I CA -0.656 60.037 61.300 -1.011 0.000 1.146 62 I CB 0.337 37.834 38.000 -0.838 0.000 1.137 62 I HN 0.209 nan 8.210 nan 0.000 0.424 63 V N 3.371 123.210 119.914 -0.125 0.000 2.540 63 V HA 0.249 4.367 4.120 -0.003 0.000 0.297 63 V C 1.613 177.833 176.094 0.209 0.000 1.024 63 V CA 1.447 63.770 62.300 0.037 0.000 1.105 63 V CB 0.125 31.969 31.823 0.035 0.000 0.938 63 V HN 0.852 nan 8.190 nan 0.000 0.482 64 G N 3.713 112.628 108.800 0.192 0.000 2.184 64 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.264 64 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.264 64 G C -0.047 175.043 174.900 0.318 0.000 0.975 64 G CA 0.124 45.355 45.100 0.219 0.000 0.642 64 G HN 0.587 nan 8.290 nan 0.000 0.536 68 Q N 4.740 124.746 119.800 0.343 0.000 2.397 68 Q HA 0.690 5.028 4.340 -0.003 0.000 0.275 68 Q C -1.452 174.678 176.000 0.216 0.000 1.090 68 Q CA -0.699 55.256 55.803 0.253 0.000 0.809 68 Q CB 3.235 32.079 28.738 0.178 0.000 1.362 68 Q HN 0.705 nan 8.270 nan 0.000 0.431 69 L N 3.454 124.681 121.223 0.005 0.000 2.318 69 L HA 0.352 4.691 4.340 -0.003 0.000 0.277 69 L C -1.354 175.521 176.870 0.009 0.000 1.008 69 L CA -1.497 53.325 54.840 -0.029 0.000 0.846 69 L CB 1.526 43.412 42.059 -0.288 0.000 1.220 69 L HN 0.612 nan 8.230 nan 0.000 0.423 70 P HA -0.130 nan 4.420 nan 0.000 0.230 70 P C 0.266 177.600 177.300 0.056 0.000 1.158 70 P CA 0.455 63.597 63.100 0.069 0.000 0.769 70 P CB 0.091 31.850 31.700 0.098 0.000 0.807 71 D N 0.224 120.652 120.400 0.046 0.000 2.697 71 D HA -0.176 4.462 4.640 -0.003 0.000 0.235 71 D C -0.722 175.610 176.300 0.054 0.000 1.167 71 D CA 0.575 54.599 54.000 0.039 0.000 0.656 71 D CB -1.358 39.452 40.800 0.018 0.000 1.025 71 D HN 0.140 nan 8.370 nan 0.000 0.419 72 D N -0.008 120.439 120.400 0.080 0.000 2.441 72 D HA 0.225 4.863 4.640 -0.003 0.000 0.231 72 D C -1.381 174.961 176.300 0.071 0.000 1.073 72 D CA -2.152 51.903 54.000 0.092 0.000 0.850 72 D CB 1.474 42.367 40.800 0.156 0.000 1.062 72 D HN 0.060 nan 8.370 nan 0.000 0.524 73 P HA -0.136 nan 4.420 nan 0.000 0.225 73 P C 1.008 178.286 177.300 -0.038 0.000 1.148 73 P CA 0.709 63.815 63.100 0.010 0.000 0.779 73 P CB 0.532 32.236 31.700 0.007 0.000 0.780 74 E N -0.397 119.753 120.200 -0.084 0.000 2.152 74 E HA -0.134 4.215 4.350 -0.003 0.000 0.192 74 E C 0.263 176.552 176.600 -0.518 0.000 0.983 74 E CA 0.679 56.905 56.400 -0.291 0.000 0.818 74 E CB 0.026 29.535 29.700 -0.319 0.000 0.758 74 E HN 0.356 nan 8.360 nan 0.000 0.467 75 H N -0.273 118.824 119.070 0.045 0.000 2.429 75 H HA 0.147 4.700 4.556 -0.004 0.000 0.231 75 H C -2.036 173.322 175.328 0.050 0.000 1.416 75 H CA -1.499 54.576 56.048 0.045 0.000 1.443 75 H CB 1.362 31.166 29.762 0.070 0.000 1.591 75 H HN 0.224 nan 8.280 nan 0.000 0.507 76 P HA -0.118 nan 4.420 nan 0.000 0.222 76 P C 0.625 177.997 177.300 0.120 0.000 1.147 76 P CA 1.103 64.262 63.100 0.099 0.000 0.790 76 P CB 0.395 32.136 31.700 0.068 0.000 0.780 77 D N -0.891 119.579 120.400 0.117 0.000 2.525 77 D HA 0.140 4.778 4.640 -0.003 0.000 0.229 77 D C 0.420 176.796 176.300 0.127 0.000 1.202 77 D CA -0.517 53.559 54.000 0.126 0.000 0.828 77 D CB -0.443 40.407 40.800 0.084 0.000 1.008 77 D HN 0.212 nan 8.370 nan 0.000 0.493 78 I N 0.681 121.339 120.570 0.148 0.000 2.525 78 I HA 0.462 4.630 4.170 -0.003 0.000 0.301 78 I C -0.574 175.692 176.117 0.249 0.000 0.992 78 I CA -1.282 60.096 61.300 0.131 0.000 1.162 78 I CB 1.385 39.462 38.000 0.129 0.000 1.332 78 I HN -0.091 nan 8.210 nan 0.000 0.458 79 F N 2.593 122.661 119.950 0.198 0.000 2.613 79 F HA 0.658 5.184 4.527 -0.002 0.000 0.314 79 F C -0.908 175.062 175.800 0.282 0.000 1.075 79 F CA -0.892 57.227 58.000 0.200 0.000 0.945 79 F CB 1.338 40.447 39.000 0.182 0.000 1.310 79 F HN 0.371 nan 8.300 nan 0.000 0.467 80 Q N 2.099 122.208 119.800 0.515 0.000 2.342 80 Q HA 0.706 5.044 4.340 -0.003 0.000 0.267 80 Q C -2.235 174.084 176.000 0.532 0.000 1.038 80 Q CA -1.151 54.901 55.803 0.416 0.000 0.832 80 Q CB 2.499 31.384 28.738 0.246 0.000 1.323 80 Q HN 0.902 nan 8.270 nan 0.000 0.448 81 L N 3.810 125.377 121.223 0.573 0.000 2.385 81 L HA 0.590 4.928 4.340 -0.003 0.000 0.273 81 L C -1.743 175.425 176.870 0.497 0.000 0.990 81 L CA -0.238 54.973 54.840 0.618 0.000 0.821 81 L CB 1.891 44.455 42.059 0.842 0.000 1.279 81 L HN 0.698 nan 8.230 nan 0.000 0.412 82 N N 3.001 121.906 118.700 0.342 0.000 2.238 82 N HA 0.393 5.131 4.740 -0.003 0.000 0.302 82 N C -1.194 174.129 175.510 -0.311 0.000 1.072 82 N CA -0.784 52.284 53.050 0.029 0.000 0.792 82 N CB 1.695 40.166 38.487 -0.028 0.000 1.425 82 N HN 0.668 nan 8.380 nan 0.000 0.478 83 N N 1.038 119.206 118.700 -0.887 0.000 2.347 83 N HA 0.247 4.985 4.740 -0.003 0.000 0.253 83 N C -2.015 173.090 175.510 -0.675 0.000 1.274 83 N CA -1.181 50.895 53.050 -1.624 0.000 0.941 83 N CB -0.046 37.531 38.487 -1.517 0.000 1.200 83 N HN 0.137 nan 8.380 nan 0.000 0.514 84 P HA -0.170 nan 4.420 nan 0.000 0.216 84 P C 0.404 177.615 177.300 -0.149 0.000 1.157 84 P CA 1.840 64.825 63.100 -0.192 0.000 0.880 84 P CB -0.049 31.599 31.700 -0.087 0.000 0.791 85 D N -1.126 119.176 120.400 -0.165 0.000 2.328 85 D HA -0.045 4.593 4.640 -0.003 0.000 0.226 85 D C 0.214 176.436 176.300 -0.130 0.000 1.066 85 D CA -0.008 53.922 54.000 -0.117 0.000 0.861 85 D CB -0.833 39.912 40.800 -0.092 0.000 0.912 85 D HN 0.088 nan 8.370 nan 0.000 0.521 86 K N -1.099 119.197 120.400 -0.175 0.000 3.088 86 K HA -0.161 4.157 4.320 -0.003 0.000 0.273 86 K C 1.169 177.670 176.600 -0.166 0.000 1.111 86 K CA 0.644 56.834 56.287 -0.162 0.000 0.803 86 K CB -1.932 30.507 32.500 -0.103 0.000 1.226 86 K HN 0.401 nan 8.250 nan 0.000 0.485 87 G N 0.167 108.856 108.800 -0.184 0.000 2.539 87 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.215 87 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.215 87 G C 0.307 175.083 174.900 -0.206 0.000 1.141 87 G CA 0.067 45.071 45.100 -0.161 0.000 0.806 87 G HN 0.160 nan 8.290 nan 0.000 0.533 88 N N 0.107 118.644 118.700 -0.272 0.000 2.443 88 N HA 0.554 5.292 4.740 -0.003 0.000 0.269 88 N C -1.262 173.964 175.510 -0.473 0.000 0.985 88 N CA -0.207 52.630 53.050 -0.356 0.000 0.921 88 N CB 2.398 40.772 38.487 -0.189 0.000 1.195 88 N HN -0.128 nan 8.380 nan 0.000 0.492 89 V N 3.152 122.683 119.914 -0.638 0.000 2.638 89 V HA 0.532 4.650 4.120 -0.003 0.000 0.306 89 V C -1.205 174.496 176.094 -0.655 0.000 1.052 89 V CA -0.687 61.347 62.300 -0.443 0.000 0.885 89 V CB 1.146 32.825 31.823 -0.239 0.000 0.999 89 V HN 0.484 nan 8.190 nan 0.000 0.424 90 Y N 1.996 122.322 120.300 0.045 0.000 2.512 90 Y HA 0.649 5.197 4.550 -0.004 0.000 0.348 90 Y C 0.025 175.909 175.900 -0.026 0.000 0.990 90 Y CA -0.996 57.070 58.100 -0.056 0.000 1.033 90 Y CB 2.159 40.577 38.460 -0.070 0.000 1.259 90 Y HN 0.413 nan 8.280 nan 0.000 0.461 91 K N 1.733 122.112 120.400 -0.035 0.000 2.203 91 K HA 0.667 4.985 4.320 -0.003 0.000 0.251 91 K C -1.788 174.781 176.600 -0.052 0.000 0.944 91 K CA -0.700 55.609 56.287 0.036 0.000 0.829 91 K CB 1.494 34.023 32.500 0.049 0.000 1.125 91 K HN 0.490 nan 8.250 nan 0.000 0.430 92 F N 1.131 120.970 119.950 -0.184 0.000 2.540 92 F HA 0.307 4.831 4.527 -0.004 0.000 0.317 92 F C -0.084 175.484 175.800 -0.388 0.000 1.104 92 F CA -0.740 57.034 58.000 -0.377 0.000 0.913 92 F CB 2.242 40.497 39.000 -1.243 0.000 1.170 92 F HN 0.233 nan 8.300 nan 0.000 0.450 93 Q N 0.797 120.494 119.800 -0.173 0.000 2.293 93 Q HA 0.342 4.680 4.340 -0.003 0.000 0.261 93 Q C 0.313 176.219 176.000 -0.156 0.000 0.960 93 Q CA -0.382 55.246 55.803 -0.292 0.000 0.882 93 Q CB 2.158 30.506 28.738 -0.650 0.000 1.275 93 Q HN 0.839 nan 8.270 nan 0.000 0.445 94 T N -1.962 112.566 114.554 -0.043 0.000 3.010 94 T HA 0.303 4.651 4.350 -0.003 0.000 0.257 94 T C 1.173 175.902 174.700 0.049 0.000 1.020 94 T CA 0.513 62.640 62.100 0.045 0.000 0.938 94 T CB 0.440 69.460 68.868 0.253 0.000 1.049 94 T HN 0.883 nan 8.240 nan 0.000 0.522 95 G N 1.360 110.168 108.800 0.015 0.000 2.258 95 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.233 95 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.233 95 G C 0.233 175.178 174.900 0.074 0.000 1.006 95 G CA 0.324 45.433 45.100 0.016 0.000 0.620 95 G HN 1.733 nan 8.290 nan 0.000 0.511 96 S N -1.504 114.290 115.700 0.156 0.000 2.547 96 S HA 0.705 5.173 4.470 -0.003 0.000 0.270 96 S C 0.315 175.063 174.600 0.247 0.000 1.150 96 S CA 0.413 58.739 58.200 0.209 0.000 0.850 96 S CB 2.092 65.465 63.200 0.289 0.000 1.118 96 S HN 0.793 nan 8.310 nan 0.000 0.461 97 R N 0.857 121.479 120.500 0.203 0.000 2.091 97 R HA -0.005 4.333 4.340 -0.003 0.000 0.238 97 R C 1.754 178.167 176.300 0.189 0.000 1.136 97 R CA 2.206 58.411 56.100 0.176 0.000 0.959 97 R CB -1.144 29.238 30.300 0.135 0.000 0.856 97 R HN 0.719 nan 8.270 nan 0.000 0.437 98 F N 0.616 120.635 119.950 0.116 0.000 2.095 98 F HA -0.260 4.265 4.527 -0.004 0.000 0.298 98 F C 2.121 177.937 175.800 0.027 0.000 1.104 98 F CA 2.180 60.212 58.000 0.053 0.000 1.232 98 F CB -0.410 38.611 39.000 0.035 0.000 0.987 98 F HN 0.194 nan 8.300 nan 0.000 0.475 99 H N -0.505 118.699 119.070 0.223 0.000 2.457 99 H HA -0.027 4.529 4.556 -0.001 0.000 0.294 99 H C 2.312 177.784 175.328 0.240 0.000 1.064 99 H CA 0.998 57.167 56.048 0.201 0.000 1.330 99 H CB -0.402 29.571 29.762 0.352 0.000 1.395 99 H HN 0.430 nan 8.280 nan 0.000 0.541 100 A N 1.151 124.154 122.820 0.305 0.000 1.902 100 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 100 A C 2.550 180.216 177.584 0.136 0.000 1.181 100 A CA 0.998 53.239 52.037 0.339 0.000 0.623 100 A CB -0.664 18.515 19.000 0.300 0.000 0.818 100 A HN 0.251 nan 8.150 nan 0.000 0.443 101 I N -0.902 119.647 120.570 -0.035 0.000 2.226 101 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 101 I C 2.414 178.386 176.117 -0.241 0.000 1.100 101 I CA 1.055 62.269 61.300 -0.143 0.000 1.374 101 I CB -0.233 37.636 38.000 -0.218 0.000 1.057 101 I HN 0.379 nan 8.210 nan 0.000 0.413 102 L N 0.078 121.042 121.223 -0.432 0.000 2.017 102 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 102 L C 2.126 178.789 176.870 -0.346 0.000 1.073 102 L CA 1.940 56.479 54.840 -0.503 0.000 0.745 102 L CB -0.800 40.859 42.059 -0.668 0.000 0.894 102 L HN 0.201 nan 8.230 nan 0.000 0.432 103 W N -0.602 120.534 121.300 -0.274 0.000 2.358 103 W HA -0.226 4.432 4.660 -0.004 0.000 0.303 103 W C 2.871 179.067 176.519 -0.539 0.000 1.208 103 W CA 1.887 59.014 57.345 -0.364 0.000 1.274 103 W CB -0.528 28.675 29.460 -0.427 0.000 1.138 103 W HN 0.385 nan 8.180 nan 0.000 0.515 104 H N 1.250 120.105 119.070 -0.360 0.000 2.352 104 H HA -0.201 4.353 4.556 -0.003 0.000 0.299 104 H C 2.132 177.301 175.328 -0.264 0.000 1.097 104 H CA 2.129 57.962 56.048 -0.358 0.000 1.311 104 H CB -0.070 29.561 29.762 -0.218 0.000 1.377 104 H HN 0.032 nan 8.280 nan 0.000 0.504 105 K N 0.480 120.683 120.400 -0.328 0.000 2.009 105 K HA -0.178 4.141 4.320 -0.003 0.000 0.210 105 K C 2.189 178.529 176.600 -0.433 0.000 1.049 105 K CA 1.951 57.991 56.287 -0.411 0.000 0.929 105 K CB -0.768 31.465 32.500 -0.446 0.000 0.714 105 K HN 0.409 nan 8.250 nan 0.000 0.440 106 H N 0.165 119.061 119.070 -0.290 0.000 2.423 106 H HA 0.001 4.555 4.556 -0.004 0.000 0.297 106 H C 2.102 177.284 175.328 -0.243 0.000 1.075 106 H CA 1.618 57.505 56.048 -0.268 0.000 1.342 106 H CB -0.098 29.463 29.762 -0.335 0.000 1.395 106 H HN 0.170 nan 8.280 nan 0.000 0.530 107 L N 0.091 121.215 121.223 -0.164 0.000 2.072 107 L HA -0.139 4.199 4.340 -0.003 0.000 0.205 107 L C 2.326 179.083 176.870 -0.189 0.000 1.079 107 L CA 1.263 56.002 54.840 -0.169 0.000 0.752 107 L CB -0.281 41.640 42.059 -0.230 0.000 0.906 107 L HN 0.140 nan 8.230 nan 0.000 0.436 108 D N 0.085 120.293 120.400 -0.320 0.000 2.123 108 D HA -0.222 4.416 4.640 -0.003 0.000 0.196 108 D C 1.692 177.902 176.300 -0.150 0.000 0.992 108 D CA 1.337 55.172 54.000 -0.275 0.000 0.833 108 D CB 0.130 40.657 40.800 -0.454 0.000 0.954 108 D HN 0.195 nan 8.370 nan 0.000 0.455 109 D N -0.258 120.057 120.400 -0.142 0.000 2.097 109 D HA -0.127 4.511 4.640 -0.003 0.000 0.195 109 D C 2.000 178.263 176.300 -0.062 0.000 0.989 109 D CA 1.474 55.424 54.000 -0.083 0.000 0.827 109 D CB -0.608 40.157 40.800 -0.058 0.000 0.966 109 D HN 0.310 nan 8.370 nan 0.000 0.456 110 A N 0.348 123.125 122.820 -0.070 0.000 1.902 110 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 110 A C 2.518 180.072 177.584 -0.049 0.000 1.181 110 A CA 1.389 53.386 52.037 -0.067 0.000 0.623 110 A CB -0.991 17.954 19.000 -0.090 0.000 0.818 110 A HN 0.366 nan 8.150 nan 0.000 0.443 111 C N -0.616 118.663 119.300 -0.034 0.000 2.411 111 C HA -0.057 4.401 4.460 -0.003 0.000 0.279 111 C C 2.338 177.348 174.990 0.033 0.000 1.288 111 C CA 1.353 60.388 59.018 0.028 0.000 1.764 111 C CB -1.040 26.743 27.740 0.073 0.000 1.974 111 C HN 0.569 nan 8.230 nan 0.000 0.498 112 K N 0.993 121.394 120.400 0.002 0.000 2.374 112 K HA 0.051 4.369 4.320 -0.003 0.000 0.196 112 K C 0.814 177.413 176.600 -0.001 0.000 1.023 112 K CA -0.028 56.262 56.287 0.005 0.000 1.103 112 K CB 0.169 32.664 32.500 -0.007 0.000 0.848 112 K HN 0.590 nan 8.250 nan 0.000 0.528 113 S N 0.671 116.366 115.700 -0.009 0.000 2.603 113 S HA 0.175 4.643 4.470 -0.003 0.000 0.268 113 S C 0.263 174.863 174.600 -0.001 0.000 1.317 113 S CA -0.945 57.248 58.200 -0.012 0.000 1.012 113 S CB 1.302 64.488 63.200 -0.024 0.000 0.926 113 S HN 0.137 nan 8.310 nan 0.000 0.539 114 S N 1.342 117.041 115.700 -0.002 0.000 2.438 114 S HA 0.761 5.229 4.470 -0.003 0.000 0.293 114 S C -0.321 174.281 174.600 0.002 0.000 1.141 114 S CA -0.882 57.321 58.200 0.004 0.000 1.080 114 S CB 0.535 63.737 63.200 0.004 0.000 0.978 114 S HN 1.173 nan 8.310 nan 0.000 0.479 115 R N 0.000 120.505 120.500 0.009 0.000 2.786 115 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 115 R CA 0.000 56.105 56.100 0.008 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535