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 2hqx_1_A DATA FIRST_RESID 8 DATA SEQUENCE TQFQKLMENM RNDIASHPPV EGSYAPRRGE FCIAKFVDGE WYRARVEKVE DATA SEQUENCE SPAKIHVFYI DYGNREVLPS TRLGTLSPAF STRVLPAQAT 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.746 174.700 0.076 0.000 1.109 8 T CA 0.000 62.132 62.100 0.053 0.000 1.349 8 T CB 0.000 68.906 68.868 0.063 0.000 0.612 9 Q N 0.813 120.665 119.800 0.088 0.000 2.096 9 Q HA -0.109 4.374 4.340 0.239 0.000 0.204 9 Q C 1.667 177.773 176.000 0.176 0.000 0.982 9 Q CA 1.580 57.442 55.803 0.098 0.000 0.850 9 Q CB -0.170 28.608 28.738 0.067 0.000 0.901 9 Q HN 0.618 nan 8.270 nan 0.000 0.422 10 F N 1.829 121.773 119.950 -0.009 0.000 2.095 10 F HA -0.218 4.438 4.527 0.215 0.000 0.298 10 F C 2.040 177.841 175.800 0.002 0.000 1.104 10 F CA 1.731 59.723 58.000 -0.014 0.000 1.232 10 F CB -0.552 38.419 39.000 -0.049 0.000 0.987 10 F HN 0.081 nan 8.300 nan 0.000 0.475 11 Q N 0.045 119.865 119.800 0.033 0.000 2.096 11 Q HA -0.222 4.261 4.340 0.239 0.000 0.204 11 Q C 2.206 178.186 176.000 -0.033 0.000 0.982 11 Q CA 2.000 57.744 55.803 -0.098 0.000 0.850 11 Q CB -0.175 28.522 28.738 -0.068 0.000 0.901 11 Q HN 0.423 nan 8.270 nan 0.000 0.422 12 K N 0.255 120.671 120.400 0.027 0.000 2.057 12 K HA -0.146 4.317 4.320 0.239 0.000 0.206 12 K C 2.065 178.697 176.600 0.053 0.000 1.050 12 K CA 0.889 57.197 56.287 0.034 0.000 0.935 12 K CB -0.176 32.353 32.500 0.049 0.000 0.715 12 K HN 0.079 nan 8.250 nan 0.000 0.439 13 L N 0.956 122.241 121.223 0.104 0.000 2.046 13 L HA -0.146 4.338 4.340 0.239 0.000 0.208 13 L C 2.125 179.008 176.870 0.023 0.000 1.077 13 L CA 1.549 56.470 54.840 0.135 0.000 0.747 13 L CB -0.197 41.987 42.059 0.208 0.000 0.896 13 L HN 0.166 nan 8.230 nan 0.000 0.432 14 M N -0.787 118.817 119.600 0.007 0.000 2.132 14 M HA -0.208 4.415 4.480 0.239 0.000 0.263 14 M C 2.230 178.439 176.300 -0.153 0.000 1.065 14 M CA 1.647 56.888 55.300 -0.098 0.000 1.122 14 M CB -1.132 31.366 32.600 -0.169 0.000 1.365 14 M HN 0.433 nan 8.290 nan 0.000 0.411 15 E N 0.479 120.614 120.200 -0.108 0.000 2.051 15 E HA -0.206 4.288 4.350 0.239 0.000 0.192 15 E C 1.780 178.315 176.600 -0.108 0.000 0.991 15 E CA 1.291 57.634 56.400 -0.095 0.000 0.799 15 E CB 0.142 29.809 29.700 -0.055 0.000 0.748 15 E HN 0.427 nan 8.360 nan 0.000 0.449 16 N N 0.423 119.073 118.700 -0.083 0.000 2.142 16 N HA -0.180 4.703 4.740 0.239 0.000 0.186 16 N C 1.882 177.187 175.510 -0.342 0.000 1.023 16 N CA 1.354 54.375 53.050 -0.049 0.000 0.852 16 N CB -0.356 38.225 38.487 0.156 0.000 0.998 16 N HN 0.309 nan 8.380 nan 0.000 0.424 17 M N 1.039 120.170 119.600 -0.781 0.000 2.086 17 M HA -0.128 4.495 4.480 0.239 0.000 0.261 17 M C 1.956 177.881 176.300 -0.625 0.000 1.067 17 M CA 1.538 55.986 55.300 -1.421 0.000 1.116 17 M CB 0.044 31.988 32.600 -1.094 0.000 1.348 17 M HN -0.002 nan 8.290 nan 0.000 0.407 18 R N -0.028 120.265 120.500 -0.345 0.000 2.096 18 R HA -0.097 4.386 4.340 0.239 0.000 0.235 18 R C 1.797 178.019 176.300 -0.130 0.000 1.127 18 R CA 1.521 57.514 56.100 -0.178 0.000 0.968 18 R CB -0.524 29.709 30.300 -0.111 0.000 0.861 18 R HN 0.488 nan 8.270 nan 0.000 0.440 19 N N 0.787 119.412 118.700 -0.126 0.000 2.188 19 N HA -0.167 4.716 4.740 0.239 0.000 0.184 19 N C 1.293 176.772 175.510 -0.053 0.000 1.018 19 N CA 1.421 54.432 53.050 -0.065 0.000 0.858 19 N CB -0.336 38.129 38.487 -0.037 0.000 0.989 19 N HN 0.251 nan 8.380 nan 0.000 0.426 20 D N 0.411 120.767 120.400 -0.073 0.000 2.117 20 D HA 0.031 4.814 4.640 0.239 0.000 0.198 20 D C 1.974 178.237 176.300 -0.062 0.000 0.982 20 D CA 0.597 54.595 54.000 -0.003 0.000 0.828 20 D CB 0.023 40.919 40.800 0.159 0.000 0.967 20 D HN 0.156 nan 8.370 nan 0.000 0.464 21 I N 0.526 121.001 120.570 -0.159 0.000 2.208 21 I HA -0.254 4.059 4.170 0.239 0.000 0.245 21 I C 2.434 178.464 176.117 -0.145 0.000 1.097 21 I CA 1.115 62.274 61.300 -0.235 0.000 1.363 21 I CB -0.307 37.436 38.000 -0.428 0.000 1.051 21 I HN 0.059 nan 8.210 nan 0.000 0.413 22 A N 0.070 122.844 122.820 -0.076 0.000 1.972 22 A HA -0.175 4.288 4.320 0.239 0.000 0.219 22 A C 2.435 180.009 177.584 -0.017 0.000 1.169 22 A CA 2.069 54.094 52.037 -0.020 0.000 0.635 22 A CB -0.621 18.379 19.000 -0.001 0.000 0.810 22 A HN 0.426 nan 8.150 nan 0.000 0.446 23 S N -1.379 114.307 115.700 -0.022 0.000 2.453 23 S HA 0.093 4.706 4.470 0.239 0.000 0.231 23 S C 0.965 175.557 174.600 -0.014 0.000 1.005 23 S CA 1.211 59.405 58.200 -0.010 0.000 0.949 23 S CB -0.360 62.840 63.200 0.000 0.000 0.774 23 S HN 1.100 nan 8.310 nan 0.000 0.510 24 H N -0.666 118.384 119.070 -0.034 0.000 2.562 24 H HA 0.715 5.414 4.556 0.239 0.000 0.230 24 H C -2.111 173.171 175.328 -0.077 0.000 1.415 24 H CA -1.012 55.013 56.048 -0.038 0.000 1.454 24 H CB -0.736 29.009 29.762 -0.027 0.000 1.716 24 H HN 0.349 nan 8.280 nan 0.000 0.538 25 P HA 0.317 nan 4.420 nan 0.000 0.266 25 P C -2.364 174.882 177.300 -0.090 0.000 1.195 25 P CA -0.668 62.383 63.100 -0.081 0.000 0.768 25 P CB -0.482 31.225 31.700 0.012 0.000 0.838 26 P HA 0.327 nan 4.420 nan 0.000 0.265 26 P C -0.129 177.181 177.300 0.016 0.000 1.187 26 P CA 0.636 63.675 63.100 -0.103 0.000 0.766 26 P CB 0.017 31.617 31.700 -0.167 0.000 0.820 27 V N 0.878 120.811 119.914 0.033 0.000 2.407 27 V HA 0.539 4.802 4.120 0.239 0.000 0.278 27 V C 0.785 176.926 176.094 0.078 0.000 1.037 27 V CA -0.799 61.533 62.300 0.053 0.000 0.900 27 V CB 0.009 31.857 31.823 0.040 0.000 0.983 27 V HN 0.601 nan 8.190 nan 0.000 0.459 28 E N 3.614 123.863 120.200 0.083 0.000 2.480 28 E HA 0.455 4.948 4.350 0.239 0.000 0.258 28 E C 1.475 178.119 176.600 0.073 0.000 0.984 28 E CA 0.592 57.046 56.400 0.089 0.000 0.930 28 E CB 0.154 29.901 29.700 0.078 0.000 0.936 28 E HN 2.785 nan 8.360 nan 0.000 0.466 29 G N 0.695 109.543 108.800 0.079 0.000 2.241 29 G HA2 -0.133 3.970 3.960 0.239 0.000 0.244 29 G HA3 -0.133 3.970 3.960 0.239 0.000 0.244 29 G C 1.741 176.673 174.900 0.052 0.000 0.998 29 G CA 1.384 46.517 45.100 0.055 0.000 0.621 29 G HN 1.794 nan 8.290 nan 0.000 0.519 30 S N -0.605 115.140 115.700 0.076 0.000 2.357 30 S HA 0.361 4.974 4.470 0.239 0.000 0.221 30 S C 1.004 175.669 174.600 0.109 0.000 1.031 30 S CA 1.492 59.739 58.200 0.079 0.000 0.982 30 S CB -0.116 63.133 63.200 0.080 0.000 0.853 30 S HN 1.244 nan 8.310 nan 0.000 0.458 31 Y N 1.993 122.315 120.300 0.036 0.000 2.336 31 Y HA 0.524 5.253 4.550 0.299 0.000 0.335 31 Y C -0.076 175.853 175.900 0.048 0.000 1.046 31 Y CA -1.520 56.606 58.100 0.043 0.000 1.198 31 Y CB 0.615 39.106 38.460 0.052 0.000 1.182 31 Y HN 0.260 nan 8.280 nan 0.000 0.502 32 A N 7.449 129.800 122.820 -0.781 0.000 2.287 32 A HA 0.713 5.176 4.320 0.239 0.000 0.317 32 A C -2.604 174.437 177.584 -0.905 0.000 1.220 32 A CA -1.193 50.487 52.037 -0.596 0.000 0.835 32 A CB -0.017 18.810 19.000 -0.288 0.000 1.180 32 A HN 0.842 nan 8.150 nan 0.000 0.500 33 P HA 0.628 nan 4.420 nan 0.000 0.276 33 P C -0.228 176.999 177.300 -0.122 0.000 1.235 33 P CA 0.549 63.516 63.100 -0.221 0.000 0.772 33 P CB 0.540 32.268 31.700 0.046 0.000 0.871 34 R N 2.304 122.777 120.500 -0.045 0.000 2.673 34 R HA 0.686 5.169 4.340 0.239 0.000 0.281 34 R C 0.296 176.593 176.300 -0.004 0.000 0.991 34 R CA -0.789 55.294 56.100 -0.028 0.000 0.896 34 R CB 0.814 31.091 30.300 -0.038 0.000 1.201 34 R HN 0.833 nan 8.270 nan 0.000 0.457 35 R N 0.628 121.115 120.500 -0.021 0.000 2.537 35 R HA 0.230 4.713 4.340 0.239 0.000 0.281 35 R C 1.056 177.324 176.300 -0.054 0.000 0.988 35 R CA 2.521 58.599 56.100 -0.035 0.000 1.077 35 R CB -0.023 30.251 30.300 -0.044 0.000 0.932 35 R HN 1.622 nan 8.270 nan 0.000 0.409 36 G N 0.722 109.466 108.800 -0.093 0.000 2.225 36 G HA2 -0.335 3.768 3.960 0.239 0.000 0.254 36 G HA3 -0.335 3.768 3.960 0.239 0.000 0.254 36 G C 0.054 174.815 174.900 -0.233 0.000 0.988 36 G CA 0.369 45.375 45.100 -0.157 0.000 0.625 36 G HN 0.903 nan 8.290 nan 0.000 0.527 37 E N 0.229 120.357 120.200 -0.120 0.000 2.343 37 E HA 0.670 5.163 4.350 0.239 0.000 0.269 37 E C -0.063 176.458 176.600 -0.132 0.000 1.047 37 E CA -0.466 55.907 56.400 -0.045 0.000 0.874 37 E CB 0.411 30.189 29.700 0.131 0.000 1.033 37 E HN 0.555 nan 8.360 nan 0.000 0.409 38 F N 0.002 120.016 119.950 0.106 0.000 2.371 38 F HA 0.534 5.172 4.527 0.185 0.000 0.329 38 F C 1.083 176.900 175.800 0.028 0.000 1.107 38 F CA -0.018 58.029 58.000 0.078 0.000 1.137 38 F CB 1.245 40.284 39.000 0.066 0.000 1.214 38 F HN 0.882 nan 8.300 nan 0.000 0.536 39 C N 1.101 120.498 119.300 0.161 0.000 3.293 39 C HA 0.818 5.421 4.460 0.239 0.000 0.362 39 C C -0.717 174.283 174.990 0.017 0.000 1.539 39 C CA -1.587 57.367 59.018 -0.106 0.000 1.201 39 C CB 0.856 28.404 27.740 -0.319 0.000 1.770 39 C HN 0.884 nan 8.230 nan 0.000 0.440 40 I N 0.297 120.851 120.570 -0.027 0.000 2.525 40 I HA 0.866 5.179 4.170 0.239 0.000 0.301 40 I C -0.120 176.231 176.117 0.391 0.000 0.992 40 I CA -0.639 60.778 61.300 0.195 0.000 1.162 40 I CB 1.647 39.718 38.000 0.119 0.000 1.332 40 I HN 1.150 nan 8.210 nan 0.000 0.458 41 A N 4.509 127.643 122.820 0.523 0.000 2.393 41 A HA 0.533 4.996 4.320 0.239 0.000 0.306 41 A C -0.802 176.999 177.584 0.363 0.000 1.050 41 A CA -0.822 51.461 52.037 0.410 0.000 0.724 41 A CB 1.492 20.573 19.000 0.135 0.000 1.248 41 A HN 0.796 nan 8.150 nan 0.000 0.424 42 K N 2.545 122.861 120.400 -0.139 0.000 2.263 42 K HA 0.375 4.838 4.320 0.239 0.000 0.282 42 K C -0.761 175.816 176.600 -0.039 0.000 1.089 42 K CA -0.298 55.673 56.287 -0.526 0.000 0.907 42 K CB 0.233 32.001 32.500 -1.221 0.000 1.148 42 K HN 0.586 nan 8.250 nan 0.000 0.470 43 F N 3.555 123.478 119.950 -0.046 0.000 2.373 43 F HA 0.024 4.692 4.527 0.236 0.000 0.302 43 F C 1.414 177.133 175.800 -0.136 0.000 1.247 43 F CA -0.416 57.523 58.000 -0.101 0.000 1.169 43 F CB 0.680 39.458 39.000 -0.370 0.000 1.309 43 F HN 0.330 nan 8.300 nan 0.000 0.537 44 V N 0.029 119.304 119.914 -1.065 0.000 3.078 44 V HA -0.103 4.160 4.120 0.239 0.000 0.265 44 V C 1.184 176.987 176.094 -0.484 0.000 1.122 44 V CA 1.673 63.529 62.300 -0.739 0.000 1.141 44 V CB -1.295 30.026 31.823 -0.838 0.000 0.735 44 V HN 0.784 nan 8.190 nan 0.000 0.498 45 D N 0.519 120.687 120.400 -0.387 0.000 2.340 45 D HA 0.200 4.983 4.640 0.239 0.000 0.220 45 D C 1.680 177.923 176.300 -0.095 0.000 1.039 45 D CA 0.585 54.496 54.000 -0.148 0.000 0.866 45 D CB -0.102 40.698 40.800 0.001 0.000 0.913 45 D HN 0.853 nan 8.370 nan 0.000 0.523 46 G N -0.200 108.520 108.800 -0.133 0.000 2.162 46 G HA2 -0.263 3.841 3.960 0.239 0.000 0.260 46 G HA3 -0.263 3.841 3.960 0.239 0.000 0.260 46 G C -0.068 174.735 174.900 -0.161 0.000 0.976 46 G CA 0.128 45.136 45.100 -0.153 0.000 0.655 46 G HN 0.383 nan 8.290 nan 0.000 0.533 47 E N -0.942 119.215 120.200 -0.071 0.000 2.222 47 E HA 0.538 5.031 4.350 0.239 0.000 0.272 47 E C -0.269 176.277 176.600 -0.089 0.000 0.982 47 E CA -0.820 55.531 56.400 -0.082 0.000 0.842 47 E CB 0.852 30.497 29.700 -0.092 0.000 1.144 47 E HN 0.319 nan 8.360 nan 0.000 0.397 48 W N 1.285 122.549 121.300 -0.061 0.000 2.376 48 W HA 0.333 5.052 4.660 0.098 0.000 0.322 48 W C -0.290 176.140 176.519 -0.149 0.000 1.160 48 W CA -0.197 57.160 57.345 0.021 0.000 1.218 48 W CB 0.625 30.073 29.460 -0.020 0.000 1.205 48 W HN 0.395 nan 8.180 nan 0.000 0.559 49 Y N 0.716 121.248 120.300 0.387 0.000 2.581 49 Y HA 0.466 5.112 4.550 0.160 0.000 0.345 49 Y C 0.352 176.460 175.900 0.348 0.000 1.036 49 Y CA -1.710 56.593 58.100 0.337 0.000 1.042 49 Y CB 1.576 40.229 38.460 0.321 0.000 1.289 49 Y HN 0.141 nan 8.280 nan 0.000 0.471 50 R N 1.502 122.279 120.500 0.462 0.000 2.543 50 R HA 0.706 5.189 4.340 0.239 0.000 0.277 50 R C -0.680 175.806 176.300 0.310 0.000 1.074 50 R CA -0.217 56.080 56.100 0.328 0.000 1.076 50 R CB 0.587 31.037 30.300 0.250 0.000 0.993 50 R HN 0.706 nan 8.270 nan 0.000 0.459 51 A N 2.484 125.444 122.820 0.235 0.000 2.593 51 A HA 0.622 5.086 4.320 0.239 0.000 0.290 51 A C -1.165 176.531 177.584 0.187 0.000 1.126 51 A CA -0.802 51.302 52.037 0.112 0.000 0.695 51 A CB 1.975 20.896 19.000 -0.131 0.000 1.290 51 A HN 0.680 nan 8.150 nan 0.000 0.414 52 R N 0.507 121.073 120.500 0.110 0.000 2.621 52 R HA 0.594 5.077 4.340 0.239 0.000 0.292 52 R C -1.617 174.680 176.300 -0.005 0.000 0.969 52 R CA -0.509 55.570 56.100 -0.035 0.000 0.887 52 R CB 1.993 32.192 30.300 -0.168 0.000 1.180 52 R HN 0.553 nan 8.270 nan 0.000 0.450 53 V N 4.449 124.347 119.914 -0.026 0.000 2.508 53 V HA 0.064 4.327 4.120 0.239 0.000 0.281 53 V C 0.855 176.943 176.094 -0.011 0.000 1.041 53 V CA 0.439 62.753 62.300 0.023 0.000 1.016 53 V CB 1.345 33.206 31.823 0.064 0.000 0.984 53 V HN 0.897 nan 8.190 nan 0.000 0.478 54 E N 3.205 123.420 120.200 0.025 0.000 2.340 54 E HA 0.188 4.681 4.350 0.239 0.000 0.198 54 E C 0.500 177.077 176.600 -0.039 0.000 0.961 54 E CA 0.149 56.544 56.400 -0.009 0.000 0.905 54 E CB 0.792 30.505 29.700 0.022 0.000 0.884 54 E HN 0.604 nan 8.360 nan 0.000 0.491 55 K N 0.502 120.888 120.400 -0.024 0.000 2.583 55 K HA 0.219 4.682 4.320 0.239 0.000 0.260 55 K C -1.908 174.668 176.600 -0.040 0.000 0.931 55 K CA -0.340 55.876 56.287 -0.118 0.000 0.849 55 K CB 2.093 34.384 32.500 -0.350 0.000 1.347 55 K HN -0.182 nan 8.250 nan 0.000 0.425 56 V N 4.382 124.275 119.914 -0.036 0.000 2.328 56 V HA 0.168 4.431 4.120 0.239 0.000 0.278 56 V C 0.908 177.005 176.094 0.004 0.000 1.021 56 V CA -0.229 62.083 62.300 0.018 0.000 0.838 56 V CB 1.119 32.947 31.823 0.007 0.000 0.999 56 V HN 0.950 nan 8.190 nan 0.000 0.447 57 E N 3.652 123.892 120.200 0.066 0.000 2.099 57 E HA 0.070 4.563 4.350 0.239 0.000 0.191 57 E C 0.776 177.408 176.600 0.053 0.000 0.962 57 E CA 0.980 57.418 56.400 0.064 0.000 0.826 57 E CB 0.607 30.417 29.700 0.184 0.000 0.788 57 E HN 0.804 nan 8.360 nan 0.000 0.461 58 S N -1.808 113.930 115.700 0.064 0.000 2.636 58 S HA 0.274 4.888 4.470 0.239 0.000 0.268 58 S C -2.545 172.081 174.600 0.044 0.000 1.159 58 S CA -1.033 57.192 58.200 0.043 0.000 0.815 58 S CB 1.203 64.427 63.200 0.039 0.000 1.130 58 S HN -0.181 nan 8.310 nan 0.000 0.471 59 P HA 0.066 nan 4.420 nan 0.000 0.218 59 P C 1.082 178.408 177.300 0.044 0.000 1.146 59 P CA 1.858 64.978 63.100 0.034 0.000 0.813 59 P CB -0.096 31.620 31.700 0.026 0.000 0.778 60 A N -1.705 121.139 122.820 0.040 0.000 2.267 60 A HA 0.114 4.577 4.320 0.239 0.000 0.213 60 A C 0.805 178.412 177.584 0.038 0.000 1.192 60 A CA 0.422 52.481 52.037 0.037 0.000 0.851 60 A CB -0.116 18.900 19.000 0.026 0.000 0.881 60 A HN 0.077 nan 8.150 nan 0.000 0.494 61 K N 0.837 121.270 120.400 0.055 0.000 2.646 61 K HA 0.506 4.969 4.320 0.239 0.000 0.210 61 K C -1.544 175.134 176.600 0.130 0.000 1.020 61 K CA 0.023 56.347 56.287 0.063 0.000 1.040 61 K CB 1.207 33.748 32.500 0.069 0.000 1.253 61 K HN 0.266 nan 8.250 nan 0.000 0.532 62 I N 2.545 123.180 120.570 0.108 0.000 2.362 62 I HA 0.235 4.548 4.170 0.239 0.000 0.289 62 I C -0.374 175.836 176.117 0.155 0.000 0.994 62 I CA -1.084 60.315 61.300 0.165 0.000 1.158 62 I CB 1.001 39.075 38.000 0.124 0.000 1.315 62 I HN 0.379 nan 8.210 nan 0.000 0.451 63 H N 5.140 124.228 119.070 0.030 0.000 2.800 63 H HA 0.414 5.111 4.556 0.234 0.000 0.291 63 H C -0.125 175.215 175.328 0.021 0.000 1.076 63 H CA -0.439 55.627 56.048 0.029 0.000 1.452 63 H CB 0.925 30.703 29.762 0.027 0.000 1.461 63 H HN 0.399 nan 8.280 nan 0.000 0.488 64 V N 1.089 121.051 119.914 0.081 0.000 3.046 64 V HA 0.597 4.860 4.120 0.239 0.000 0.316 64 V C -0.867 175.243 176.094 0.026 0.000 1.104 64 V CA -1.196 61.109 62.300 0.008 0.000 1.006 64 V CB 2.279 34.019 31.823 -0.140 0.000 1.058 64 V HN 0.518 nan 8.190 nan 0.000 0.440 65 F N 2.766 122.630 119.950 -0.143 0.000 2.477 65 F HA 0.689 5.364 4.527 0.248 0.000 0.335 65 F C -0.989 174.750 175.800 -0.101 0.000 1.130 65 F CA -1.168 56.789 58.000 -0.072 0.000 0.948 65 F CB 1.421 40.415 39.000 -0.009 0.000 1.154 65 F HN 0.586 nan 8.300 nan 0.000 0.439 66 Y N 7.648 127.675 120.300 -0.455 0.000 2.584 66 Y HA 0.152 4.859 4.550 0.262 0.000 0.351 66 Y C 1.661 177.213 175.900 -0.580 0.000 1.030 66 Y CA -0.091 57.795 58.100 -0.357 0.000 1.332 66 Y CB 0.400 38.653 38.460 -0.344 0.000 1.148 66 Y HN 0.667 nan 8.280 nan 0.000 0.528 67 I N -1.755 118.741 120.570 -0.123 0.000 2.830 67 I HA -0.109 4.204 4.170 0.239 0.000 0.263 67 I C 0.622 176.679 176.117 -0.099 0.000 1.230 67 I CA 1.247 62.511 61.300 -0.060 0.000 1.480 67 I CB 0.127 38.291 38.000 0.272 0.000 1.095 67 I HN 0.379 nan 8.210 nan 0.000 0.455 68 D N -0.253 120.101 120.400 -0.078 0.000 2.349 68 D HA 0.061 4.845 4.640 0.239 0.000 0.214 68 D C 0.900 176.868 176.300 -0.553 0.000 1.063 68 D CA 0.729 54.488 54.000 -0.401 0.000 0.847 68 D CB 0.449 40.933 40.800 -0.527 0.000 0.933 68 D HN 0.522 nan 8.370 nan 0.000 0.513 69 Y N -0.798 119.443 120.300 -0.098 0.000 2.435 69 Y HA 0.267 4.946 4.550 0.214 0.000 0.270 69 Y C 1.814 177.613 175.900 -0.168 0.000 1.093 69 Y CA 0.232 58.268 58.100 -0.107 0.000 1.226 69 Y CB 1.133 39.471 38.460 -0.203 0.000 1.289 69 Y HN -0.001 nan 8.280 nan 0.000 0.529 70 G N 1.239 109.911 108.800 -0.212 0.000 2.175 70 G HA2 -0.280 3.823 3.960 0.239 0.000 0.244 70 G HA3 -0.280 3.823 3.960 0.239 0.000 0.244 70 G C -0.114 174.779 174.900 -0.013 0.000 0.982 70 G CA 0.240 45.257 45.100 -0.138 0.000 0.641 70 G HN 0.419 nan 8.290 nan 0.000 0.527 71 N N -0.351 118.296 118.700 -0.088 0.000 2.483 71 N HA 0.713 5.596 4.740 0.239 0.000 0.285 71 N C -0.123 175.474 175.510 0.145 0.000 1.210 71 N CA -0.672 52.407 53.050 0.048 0.000 0.931 71 N CB 1.143 39.613 38.487 -0.028 0.000 1.220 71 N HN 0.399 nan 8.380 nan 0.000 0.542 72 R N -0.754 119.867 120.500 0.202 0.000 2.832 72 R HA 0.483 4.966 4.340 0.239 0.000 0.271 72 R C -0.751 175.669 176.300 0.200 0.000 0.996 72 R CA -0.768 55.459 56.100 0.211 0.000 0.977 72 R CB 1.842 32.270 30.300 0.212 0.000 1.168 72 R HN 0.741 nan 8.270 nan 0.000 0.482 73 E N 0.935 121.222 120.200 0.146 0.000 2.392 73 E HA 0.301 4.794 4.350 0.239 0.000 0.279 73 E C -1.648 174.950 176.600 -0.004 0.000 0.964 73 E CA -0.708 55.771 56.400 0.131 0.000 0.777 73 E CB 2.457 32.348 29.700 0.319 0.000 1.249 73 E HN 0.211 nan 8.360 nan 0.000 0.449 74 V N 4.396 124.264 119.914 -0.077 0.000 2.347 74 V HA 0.440 4.703 4.120 0.239 0.000 0.280 74 V C -0.751 175.306 176.094 -0.063 0.000 1.021 74 V CA -0.494 61.696 62.300 -0.183 0.000 0.847 74 V CB 0.494 32.110 31.823 -0.344 0.000 0.990 74 V HN 0.430 nan 8.190 nan 0.000 0.444 75 L N 4.873 126.084 121.223 -0.019 0.000 2.409 75 L HA 0.853 5.336 4.340 0.239 0.000 0.255 75 L C -2.838 174.055 176.870 0.038 0.000 1.027 75 L CA -2.408 52.442 54.840 0.017 0.000 0.834 75 L CB 1.347 43.433 42.059 0.045 0.000 1.426 75 L HN 0.271 nan 8.230 nan 0.000 0.411 76 P HA 0.110 nan 4.420 nan 0.000 0.276 76 P C 0.542 177.896 177.300 0.090 0.000 1.244 76 P CA -0.247 62.886 63.100 0.055 0.000 0.801 76 P CB 1.293 33.018 31.700 0.042 0.000 1.006 77 S N 1.123 116.882 115.700 0.097 0.000 2.419 77 S HA -0.140 4.473 4.470 0.239 0.000 0.235 77 S C 1.506 176.205 174.600 0.166 0.000 1.019 77 S CA 2.131 60.411 58.200 0.134 0.000 0.982 77 S CB -1.183 62.076 63.200 0.098 0.000 0.789 77 S HN 0.564 nan 8.310 nan 0.000 0.490 78 T N 1.444 116.076 114.554 0.130 0.000 2.962 78 T HA 0.032 4.525 4.350 0.239 0.000 0.270 78 T C 1.452 176.266 174.700 0.190 0.000 1.088 78 T CA 0.852 63.038 62.100 0.143 0.000 1.127 78 T CB -0.190 68.735 68.868 0.096 0.000 0.883 78 T HN 0.447 nan 8.240 nan 0.000 0.493 79 R N 0.447 121.041 120.500 0.157 0.000 2.515 79 R HA 0.377 4.860 4.340 0.239 0.000 0.294 79 R C -0.391 176.069 176.300 0.268 0.000 1.021 79 R CA -0.037 56.134 56.100 0.118 0.000 1.081 79 R CB 0.091 30.387 30.300 -0.007 0.000 1.263 79 R HN 0.323 nan 8.270 nan 0.000 0.557 80 L N -0.790 120.657 121.223 0.374 0.000 2.354 80 L HA 0.715 5.198 4.340 0.239 0.000 0.269 80 L C 0.305 177.382 176.870 0.345 0.000 1.005 80 L CA -1.000 54.080 54.840 0.399 0.000 0.819 80 L CB 2.172 44.442 42.059 0.351 0.000 1.311 80 L HN 0.028 nan 8.230 nan 0.000 0.423 81 G N -0.231 108.605 108.800 0.059 0.000 2.708 81 G HA2 0.496 4.599 3.960 0.239 0.000 0.289 81 G HA3 0.496 4.599 3.960 0.239 0.000 0.289 81 G C -1.212 173.355 174.900 -0.556 0.000 1.416 81 G CA -0.459 44.529 45.100 -0.187 0.000 0.829 81 G HN 0.341 nan 8.290 nan 0.000 0.480 82 T N 0.734 115.076 114.554 -0.353 0.000 2.916 82 T HA 0.238 4.731 4.350 0.239 0.000 0.303 82 T C 0.093 174.678 174.700 -0.192 0.000 1.025 82 T CA 0.165 62.095 62.100 -0.284 0.000 1.142 82 T CB 0.965 69.820 68.868 -0.023 0.000 0.947 82 T HN 0.412 nan 8.240 nan 0.000 0.544 83 L N 5.192 126.343 121.223 -0.121 0.000 2.283 83 L HA 0.310 4.793 4.340 0.239 0.000 0.287 83 L C 0.534 177.431 176.870 0.045 0.000 1.073 83 L CA -0.191 54.650 54.840 0.002 0.000 0.822 83 L CB -0.069 42.027 42.059 0.062 0.000 1.186 83 L HN 0.725 nan 8.230 nan 0.000 0.436 84 S N 5.057 120.813 115.700 0.094 0.000 2.560 84 S HA 0.231 4.844 4.470 0.239 0.000 0.284 84 S C -1.695 172.888 174.600 -0.029 0.000 1.327 84 S CA -0.824 57.407 58.200 0.052 0.000 1.055 84 S CB 0.274 63.532 63.200 0.096 0.000 0.868 84 S HN 0.602 nan 8.310 nan 0.000 0.506 85 P HA -0.123 nan 4.420 nan 0.000 0.217 85 P C 1.435 178.593 177.300 -0.236 0.000 1.148 85 P CA 1.723 64.751 63.100 -0.119 0.000 0.828 85 P CB -0.210 31.432 31.700 -0.096 0.000 0.783 86 A N -1.916 120.635 122.820 -0.448 0.000 2.125 86 A HA -0.107 4.356 4.320 0.239 0.000 0.219 86 A C 1.024 178.062 177.584 -0.909 0.000 1.156 86 A CA 1.232 52.809 52.037 -0.766 0.000 0.671 86 A CB -1.243 17.104 19.000 -1.090 0.000 0.794 86 A HN 0.186 nan 8.150 nan 0.000 0.459 87 F N -0.274 119.654 119.950 -0.036 0.000 2.735 87 F HA 0.211 4.879 4.527 0.235 0.000 0.308 87 F C 1.197 176.962 175.800 -0.059 0.000 1.112 87 F CA -0.446 57.535 58.000 -0.032 0.000 1.235 87 F CB -0.474 38.517 39.000 -0.015 0.000 1.027 87 F HN 0.129 nan 8.300 nan 0.000 0.528 88 S N -0.622 115.065 115.700 -0.022 0.000 2.617 88 S HA 0.119 4.732 4.470 0.239 0.000 0.259 88 S C 1.552 176.056 174.600 -0.161 0.000 1.301 88 S CA 0.215 58.350 58.200 -0.109 0.000 0.984 88 S CB 0.790 63.915 63.200 -0.125 0.000 0.954 88 S HN 0.320 nan 8.310 nan 0.000 0.572 89 T N -2.907 111.459 114.554 -0.315 0.000 3.072 89 T HA 0.071 4.565 4.350 0.239 0.000 0.266 89 T C 2.041 176.640 174.700 -0.169 0.000 1.127 89 T CA 0.816 62.744 62.100 -0.287 0.000 1.107 89 T CB -0.798 67.792 68.868 -0.464 0.000 0.910 89 T HN 0.832 nan 8.240 nan 0.000 0.513 90 R N 1.006 121.420 120.500 -0.143 0.000 2.148 90 R HA 0.258 4.742 4.340 0.239 0.000 0.223 90 R C 2.498 178.754 176.300 -0.074 0.000 1.088 90 R CA 1.390 57.436 56.100 -0.090 0.000 0.985 90 R CB -1.421 28.833 30.300 -0.077 0.000 0.880 90 R HN 0.508 nan 8.270 nan 0.000 0.451 91 V N -0.907 118.961 119.914 -0.078 0.000 2.426 91 V HA 0.251 4.514 4.120 0.239 0.000 0.242 91 V C 0.491 176.565 176.094 -0.034 0.000 1.036 91 V CA 1.025 63.292 62.300 -0.054 0.000 1.044 91 V CB 0.183 31.971 31.823 -0.057 0.000 0.688 91 V HN 0.438 nan 8.190 nan 0.000 0.462 92 L N 0.870 122.069 121.223 -0.040 0.000 2.476 92 L HA 0.616 5.099 4.340 0.239 0.000 0.269 92 L C -2.878 173.942 176.870 -0.083 0.000 0.965 92 L CA -1.880 52.934 54.840 -0.043 0.000 0.845 92 L CB 1.945 43.996 42.059 -0.013 0.000 1.259 92 L HN -0.055 nan 8.230 nan 0.000 0.403 93 P HA 0.201 nan 4.420 nan 0.000 0.270 93 P C -0.906 176.324 177.300 -0.117 0.000 1.227 93 P CA -0.255 62.791 63.100 -0.090 0.000 0.788 93 P CB 0.442 32.106 31.700 -0.061 0.000 0.926 94 A N 2.209 124.982 122.820 -0.077 0.000 2.566 94 A HA -0.044 4.419 4.320 0.239 0.000 0.245 94 A C 0.910 178.404 177.584 -0.149 0.000 1.056 94 A CA 0.397 52.394 52.037 -0.066 0.000 0.757 94 A CB -0.380 18.674 19.000 0.090 0.000 0.979 94 A HN 0.472 nan 8.150 nan 0.000 0.508 95 Q N 1.068 120.674 119.800 -0.322 0.000 2.247 95 Q HA 0.202 4.686 4.340 0.239 0.000 0.204 95 Q C 0.726 176.536 176.000 -0.316 0.000 0.872 95 Q CA 0.532 56.081 55.803 -0.422 0.000 0.951 95 Q CB 0.006 28.214 28.738 -0.883 0.000 1.099 95 Q HN 0.871 nan 8.270 nan 0.000 0.501 96 A N 1.960 124.668 122.820 -0.187 0.000 2.567 96 A HA 0.196 4.659 4.320 0.239 0.000 0.240 96 A C 0.926 178.483 177.584 -0.046 0.000 1.053 96 A CA 0.328 52.306 52.037 -0.099 0.000 0.755 96 A CB 0.012 19.036 19.000 0.040 0.000 0.978 96 A HN 0.310 nan 8.150 nan 0.000 0.507 97 T N 0.000 114.534 114.554 -0.034 0.000 3.816 97 T HA 0.000 4.493 4.350 0.239 0.000 0.228 97 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 97 T CB 0.000 68.868 68.868 0.000 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658