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 2df3_1_A DATA FIRST_RESID 24 DATA SEQUENCE KDYSLTMQSS VTVQEGMCVH VRcSFSYPVX XXTDSDPVHG YWFRAXXXXS DATA SEQUENCE WKAPVATNNP AWAVQEETRD RFHLLGDPQT KNcTLSIRDA RMSDAGRYFF DATA SEQUENCE RMEKGNIKWN YKYDQLSVNV T 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.579 176.600 -0.035 0.000 0.988 24 K CA 0.000 56.295 56.287 0.013 0.000 0.838 24 K CB 0.000 32.511 32.500 0.018 0.000 1.064 25 D N -0.310 120.033 120.400 -0.095 0.000 2.264 25 D HA 0.034 4.672 4.640 -0.003 0.000 0.208 25 D C -0.168 175.913 176.300 -0.366 0.000 0.966 25 D CA 1.085 54.948 54.000 -0.228 0.000 0.864 25 D CB 0.063 40.687 40.800 -0.293 0.000 0.933 25 D HN 0.694 nan 8.370 nan 0.000 0.499 26 Y N 0.460 120.584 120.300 -0.292 0.000 2.369 26 Y HA 0.321 4.869 4.550 -0.002 0.000 0.337 26 Y C 0.515 176.409 175.900 -0.010 0.000 0.961 26 Y CA -0.710 57.157 58.100 -0.388 0.000 1.186 26 Y CB 1.289 38.801 38.460 -1.580 0.000 1.139 26 Y HN -0.249 nan 8.280 nan 0.000 0.494 27 S N 3.978 119.916 115.700 0.397 0.000 2.588 27 S HA 0.843 5.311 4.470 -0.003 0.000 0.275 27 S C -1.690 173.113 174.600 0.339 0.000 1.130 27 S CA -0.905 57.523 58.200 0.379 0.000 0.855 27 S CB 2.089 65.393 63.200 0.174 0.000 1.116 27 S HN 0.645 nan 8.310 nan 0.000 0.472 28 L N 1.032 122.398 121.223 0.237 0.000 2.455 28 L HA 0.724 5.062 4.340 -0.003 0.000 0.264 28 L C -1.391 175.540 176.870 0.101 0.000 0.968 28 L CA -0.145 54.721 54.840 0.044 0.000 0.827 28 L CB 2.345 44.321 42.059 -0.140 0.000 1.317 28 L HN 0.907 nan 8.230 nan 0.000 0.407 29 T N 6.215 120.806 114.554 0.061 0.000 2.809 29 T HA 0.642 4.990 4.350 -0.003 0.000 0.296 29 T C -0.707 174.033 174.700 0.066 0.000 1.015 29 T CA -0.235 61.904 62.100 0.065 0.000 0.954 29 T CB 0.774 69.663 68.868 0.036 0.000 0.950 29 T HN 0.634 nan 8.240 nan 0.000 0.450 30 M N 3.354 123.009 119.600 0.091 0.000 2.490 30 M HA 0.300 4.778 4.480 -0.003 0.000 0.286 30 M C -1.220 175.137 176.300 0.095 0.000 1.185 30 M CA -0.812 54.546 55.300 0.096 0.000 0.912 30 M CB 2.084 34.776 32.600 0.153 0.000 1.744 30 M HN 0.663 nan 8.290 nan 0.000 0.494 31 Q N 1.943 121.785 119.800 0.069 0.000 2.386 31 Q HA 0.171 4.509 4.340 -0.003 0.000 0.282 31 Q C -0.355 175.698 176.000 0.088 0.000 1.050 31 Q CA 0.484 56.325 55.803 0.063 0.000 0.918 31 Q CB 0.602 29.362 28.738 0.036 0.000 1.266 31 Q HN 0.765 nan 8.270 nan 0.000 0.423 32 S N 1.241 116.994 115.700 0.087 0.000 2.461 32 S HA 0.005 4.473 4.470 -0.003 0.000 0.228 32 S C 0.508 175.165 174.600 0.095 0.000 1.005 32 S CA 0.565 58.829 58.200 0.106 0.000 0.942 32 S CB 0.229 63.489 63.200 0.099 0.000 0.776 32 S HN 0.647 nan 8.310 nan 0.000 0.514 33 S N -0.092 115.648 115.700 0.066 0.000 2.546 33 S HA 0.692 5.160 4.470 -0.003 0.000 0.274 33 S C -1.404 173.210 174.600 0.024 0.000 1.121 33 S CA -0.568 57.664 58.200 0.053 0.000 0.887 33 S CB 1.969 65.198 63.200 0.048 0.000 1.094 33 S HN 0.036 nan 8.310 nan 0.000 0.474 34 V N 3.033 122.953 119.914 0.010 0.000 2.925 34 V HA 0.831 4.950 4.120 -0.003 0.000 0.311 34 V C -1.173 174.912 176.094 -0.016 0.000 1.104 34 V CA -0.080 62.208 62.300 -0.020 0.000 0.954 34 V CB 2.409 34.194 31.823 -0.063 0.000 1.022 34 V HN 0.964 nan 8.190 nan 0.000 0.427 35 T N 5.193 119.733 114.554 -0.022 0.000 2.879 35 T HA 0.704 5.052 4.350 -0.003 0.000 0.290 35 T C -0.813 173.869 174.700 -0.030 0.000 0.993 35 T CA -0.330 61.761 62.100 -0.016 0.000 0.975 35 T CB 1.432 70.297 68.868 -0.004 0.000 0.981 35 T HN 1.125 nan 8.240 nan 0.000 0.439 36 V N 1.333 121.228 119.914 -0.031 0.000 3.130 36 V HA 0.680 4.798 4.120 -0.003 0.000 0.310 36 V C -0.853 175.226 176.094 -0.024 0.000 1.158 36 V CA -1.339 60.938 62.300 -0.039 0.000 1.029 36 V CB 1.882 33.667 31.823 -0.063 0.000 1.057 36 V HN 0.790 nan 8.190 nan 0.000 0.436 37 Q N 0.674 120.459 119.800 -0.025 0.000 2.259 37 Q HA 0.358 4.696 4.340 -0.003 0.000 0.246 37 Q C -0.101 175.890 176.000 -0.015 0.000 0.920 37 Q CA -0.352 55.442 55.803 -0.015 0.000 0.895 37 Q CB 1.452 30.181 28.738 -0.015 0.000 1.220 37 Q HN 0.859 nan 8.270 nan 0.000 0.439 38 E N 0.087 120.284 120.200 -0.004 0.000 2.608 38 E HA -0.058 4.290 4.350 -0.003 0.000 0.259 38 E C 0.540 177.137 176.600 -0.006 0.000 0.951 38 E CA 1.123 57.524 56.400 0.001 0.000 0.945 38 E CB -0.024 29.681 29.700 0.008 0.000 0.916 38 E HN 0.807 nan 8.360 nan 0.000 0.477 39 G N 3.550 112.346 108.800 -0.007 0.000 2.241 39 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.244 39 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.244 39 G C 0.404 175.287 174.900 -0.028 0.000 0.998 39 G CA 0.292 45.384 45.100 -0.013 0.000 0.621 39 G HN 0.510 nan 8.290 nan 0.000 0.519 40 M N 0.811 120.388 119.600 -0.038 0.000 2.163 40 M HA 0.477 4.955 4.480 -0.003 0.000 0.305 40 M C 1.310 177.562 176.300 -0.080 0.000 1.166 40 M CA 0.239 55.505 55.300 -0.058 0.000 1.132 40 M CB 0.802 33.366 32.600 -0.060 0.000 1.413 40 M HN 0.734 nan 8.290 nan 0.000 0.478 41 C N 0.070 119.308 119.300 -0.103 0.000 2.562 41 C HA 0.978 5.437 4.460 -0.003 0.000 0.332 41 C C -0.508 174.383 174.990 -0.165 0.000 1.201 41 C CA -0.858 58.078 59.018 -0.136 0.000 1.803 41 C CB 1.441 29.098 27.740 -0.138 0.000 2.328 41 C HN 0.777 nan 8.230 nan 0.000 0.500 42 V N 0.963 120.768 119.914 -0.182 0.000 3.077 42 V HA 0.544 4.662 4.120 -0.003 0.000 0.299 42 V C -1.451 174.594 176.094 -0.081 0.000 1.276 42 V CA -0.198 62.000 62.300 -0.170 0.000 0.993 42 V CB 2.311 34.044 31.823 -0.151 0.000 1.076 42 V HN 1.104 nan 8.190 nan 0.000 0.434 43 H N 3.822 122.803 119.070 -0.148 0.000 2.481 43 H HA 0.658 5.212 4.556 -0.003 0.000 0.333 43 H C -0.899 174.342 175.328 -0.145 0.000 1.066 43 H CA -0.851 55.109 56.048 -0.147 0.000 1.209 43 H CB 2.088 31.793 29.762 -0.096 0.000 1.445 43 H HN 0.476 nan 8.280 nan 0.000 0.488 44 V N 5.445 125.315 119.914 -0.072 0.000 2.334 44 V HA 0.181 4.299 4.120 -0.003 0.000 0.281 44 V C 0.324 176.376 176.094 -0.071 0.000 1.016 44 V CA -0.935 61.307 62.300 -0.096 0.000 0.832 44 V CB 0.933 32.646 31.823 -0.182 0.000 0.999 44 V HN 0.699 nan 8.190 nan 0.000 0.439 45 R N 2.269 122.752 120.500 -0.028 0.000 2.570 45 R HA 0.352 4.690 4.340 -0.003 0.000 0.277 45 R C -0.288 176.015 176.300 0.005 0.000 1.039 45 R CA 0.065 56.156 56.100 -0.015 0.000 1.065 45 R CB 0.783 31.079 30.300 -0.006 0.000 0.964 45 R HN 0.753 nan 8.270 nan 0.000 0.428 46 c N 1.821 120.425 118.600 0.008 0.000 2.931 46 c HA 0.523 5.091 4.570 -0.003 0.000 0.370 46 c C -0.709 173.378 174.090 -0.004 0.000 1.071 46 c CA -0.344 56.002 56.329 0.029 0.000 1.266 46 c CB 1.209 43.781 42.510 0.103 0.000 1.691 46 c HN 0.973 nan 8.230 nan 0.000 0.511 47 S N 3.741 119.437 115.700 -0.007 0.000 2.599 47 S HA 0.974 5.442 4.470 -0.003 0.000 0.287 47 S C -0.922 173.686 174.600 0.014 0.000 1.105 47 S CA -0.595 57.584 58.200 -0.035 0.000 0.899 47 S CB 1.804 64.950 63.200 -0.089 0.000 1.100 47 S HN 1.549 nan 8.310 nan 0.000 0.482 48 F N -1.491 118.358 119.950 -0.168 0.000 2.664 48 F HA 0.919 5.445 4.527 -0.001 0.000 0.317 48 F C -0.496 175.299 175.800 -0.009 0.000 1.108 48 F CA -0.980 56.919 58.000 -0.168 0.000 0.957 48 F CB 1.377 40.154 39.000 -0.372 0.000 1.365 48 F HN 0.677 nan 8.300 nan 0.000 0.475 49 S N 0.239 116.040 115.700 0.169 0.000 2.569 49 S HA 0.832 5.300 4.470 -0.003 0.000 0.280 49 S C -1.877 172.868 174.600 0.243 0.000 1.111 49 S CA -0.586 57.625 58.200 0.019 0.000 0.887 49 S CB 1.418 64.563 63.200 -0.092 0.000 1.095 49 S HN 0.941 nan 8.310 nan 0.000 0.476 50 Y N 0.292 120.539 120.300 -0.087 0.000 2.609 50 Y HA 0.734 5.282 4.550 -0.004 0.000 0.336 50 Y C -3.106 172.563 175.900 -0.385 0.000 1.129 50 Y CA -2.536 55.344 58.100 -0.366 0.000 1.040 50 Y CB 0.376 38.828 38.460 -0.014 0.000 1.310 50 Y HN 0.382 nan 8.280 nan 0.000 0.460 51 P HA 0.235 nan 4.420 nan 0.000 0.276 51 P C -0.531 176.706 177.300 -0.105 0.000 1.243 51 P CA 0.023 62.948 63.100 -0.291 0.000 0.768 51 P CB 1.854 33.394 31.700 -0.268 0.000 0.856 57 D N 1.746 122.173 120.400 0.045 0.000 2.218 57 D HA 0.029 4.667 4.640 -0.003 0.000 0.204 57 D C 2.101 178.421 176.300 0.034 0.000 0.976 57 D CA 1.765 55.789 54.000 0.040 0.000 0.853 57 D CB -0.626 40.191 40.800 0.028 0.000 0.939 57 D HN 0.464 nan 8.370 nan 0.000 0.481 58 S N -0.027 115.691 115.700 0.031 0.000 2.357 58 S HA -0.040 4.428 4.470 -0.003 0.000 0.221 58 S C 0.536 175.147 174.600 0.018 0.000 1.031 58 S CA 0.385 58.599 58.200 0.025 0.000 0.982 58 S CB -0.433 62.782 63.200 0.026 0.000 0.853 58 S HN 0.569 nan 8.310 nan 0.000 0.458 59 D N 3.487 123.898 120.400 0.019 0.000 2.525 59 D HA 0.080 4.718 4.640 -0.003 0.000 0.235 59 D C -2.299 173.976 176.300 -0.042 0.000 1.137 59 D CA -0.492 53.507 54.000 -0.002 0.000 0.868 59 D CB 0.265 41.071 40.800 0.010 0.000 1.180 59 D HN 0.332 nan 8.370 nan 0.000 0.465 60 P HA 0.035 nan 4.420 nan 0.000 0.274 60 P C -0.306 176.817 177.300 -0.295 0.000 1.237 60 P CA -0.416 62.573 63.100 -0.185 0.000 0.793 60 P CB 0.809 32.366 31.700 -0.239 0.000 0.977 61 V N 3.024 122.818 119.914 -0.200 0.000 2.406 61 V HA 0.203 4.321 4.120 -0.003 0.000 0.272 61 V C 0.385 176.355 176.094 -0.207 0.000 1.043 61 V CA -0.293 61.922 62.300 -0.143 0.000 0.915 61 V CB -0.490 31.371 31.823 0.063 0.000 0.988 61 V HN 0.529 nan 8.190 nan 0.000 0.466 62 H N 2.149 121.177 119.070 -0.070 0.000 2.463 62 H HA 0.699 5.254 4.556 -0.002 0.000 0.332 62 H C 0.490 175.569 175.328 -0.415 0.000 1.127 62 H CA -0.155 55.726 56.048 -0.279 0.000 1.238 62 H CB 1.848 31.411 29.762 -0.331 0.000 1.478 62 H HN 0.853 nan 8.280 nan 0.000 0.499 63 G N 1.493 110.013 108.800 -0.467 0.000 2.481 63 G HA2 0.495 4.453 3.960 -0.003 0.000 0.315 63 G HA3 0.495 4.453 3.960 -0.003 0.000 0.315 63 G C -1.814 172.494 174.900 -0.987 0.000 1.231 63 G CA -0.501 44.251 45.100 -0.580 0.000 0.968 63 G HN 0.479 nan 8.290 nan 0.000 0.482 64 Y N -0.778 119.032 120.300 -0.817 0.000 2.441 64 Y HA 0.461 5.010 4.550 -0.002 0.000 0.334 64 Y C -1.034 174.425 175.900 -0.736 0.000 1.061 64 Y CA -1.131 56.544 58.100 -0.708 0.000 1.032 64 Y CB 1.853 39.826 38.460 -0.812 0.000 1.266 64 Y HN 0.604 nan 8.280 nan 0.000 0.441 65 W N 3.536 124.673 121.300 -0.271 0.000 2.433 65 W HA 0.681 5.339 4.660 -0.004 0.000 0.315 65 W C -1.176 175.067 176.519 -0.460 0.000 1.087 65 W CA -0.424 56.825 57.345 -0.160 0.000 1.205 65 W CB 0.999 30.479 29.460 0.034 0.000 1.288 65 W HN 0.297 nan 8.180 nan 0.000 0.504 66 F N 1.759 121.636 119.950 -0.123 0.000 2.561 66 F HA 0.480 5.005 4.527 -0.003 0.000 0.321 66 F C 0.310 176.021 175.800 -0.147 0.000 1.065 66 F CA -1.446 56.387 58.000 -0.279 0.000 0.934 66 F CB 1.608 40.109 39.000 -0.832 0.000 1.215 66 F HN 0.082 nan 8.300 nan 0.000 0.471 67 R N 1.755 122.296 120.500 0.069 0.000 2.340 67 R HA 0.668 5.006 4.340 -0.003 0.000 0.300 67 R C -0.244 176.051 176.300 -0.010 0.000 1.069 67 R CA -0.140 55.761 56.100 -0.331 0.000 0.984 67 R CB 0.628 30.507 30.300 -0.703 0.000 1.003 67 R HN 0.787 nan 8.270 nan 0.000 0.459 74 W N 3.397 124.721 121.300 0.039 0.000 2.888 74 W HA 0.479 5.137 4.660 -0.003 0.000 0.412 74 W C 1.378 177.980 176.519 0.139 0.000 0.916 74 W CA -0.236 57.156 57.345 0.078 0.000 2.070 74 W CB -0.223 29.275 29.460 0.063 0.000 0.838 74 W HN 0.291 nan 8.180 nan 0.000 0.717 75 K N 1.134 121.675 120.400 0.235 0.000 2.314 75 K HA 0.166 4.484 4.320 -0.003 0.000 0.198 75 K C 1.119 177.934 176.600 0.358 0.000 1.045 75 K CA 0.239 56.658 56.287 0.220 0.000 0.988 75 K CB 0.025 32.572 32.500 0.079 0.000 0.783 75 K HN 0.185 nan 8.250 nan 0.000 0.484 76 A N 2.796 125.806 122.820 0.317 0.000 2.340 76 A HA 0.349 4.668 4.320 -0.003 0.000 0.268 76 A C -2.454 175.316 177.584 0.311 0.000 1.100 76 A CA -1.583 50.651 52.037 0.328 0.000 0.803 76 A CB 0.162 19.283 19.000 0.201 0.000 1.043 76 A HN 0.116 nan 8.150 nan 0.000 0.488 77 P HA 0.120 nan 4.420 nan 0.000 0.272 77 P C 1.078 178.301 177.300 -0.129 0.000 1.230 77 P CA 0.016 62.819 63.100 -0.493 0.000 0.788 77 P CB 0.796 32.070 31.700 -0.709 0.000 0.949 78 V N -1.193 118.656 119.914 -0.109 0.000 2.719 78 V HA 0.317 4.435 4.120 -0.003 0.000 0.252 78 V C 0.748 176.846 176.094 0.007 0.000 1.065 78 V CA 1.321 63.585 62.300 -0.060 0.000 1.086 78 V CB -1.150 30.575 31.823 -0.163 0.000 0.700 78 V HN 0.710 nan 8.190 nan 0.000 0.467 79 A N -1.246 121.593 122.820 0.032 0.000 2.594 79 A HA 0.786 5.104 4.320 -0.003 0.000 0.295 79 A C -0.480 177.089 177.584 -0.027 0.000 1.071 79 A CA 0.238 52.315 52.037 0.065 0.000 0.685 79 A CB 1.836 20.927 19.000 0.150 0.000 1.285 79 A HN 0.480 nan 8.150 nan 0.000 0.405 80 T N -0.198 114.307 114.554 -0.081 0.000 2.886 80 T HA 0.386 4.734 4.350 -0.003 0.000 0.330 80 T C -0.373 174.196 174.700 -0.218 0.000 1.488 80 T CA 0.085 62.025 62.100 -0.267 0.000 1.054 80 T CB 1.041 69.682 68.868 -0.379 0.000 1.348 80 T HN 1.139 nan 8.240 nan 0.000 0.489 81 N N 2.623 121.153 118.700 -0.283 0.000 2.336 81 N HA 0.044 4.782 4.740 -0.003 0.000 0.189 81 N C 0.134 175.554 175.510 -0.150 0.000 1.113 81 N CA -0.167 52.793 53.050 -0.150 0.000 0.858 81 N CB -0.308 38.135 38.487 -0.073 0.000 0.970 81 N HN 0.639 nan 8.380 nan 0.000 0.471 82 N N 1.714 120.214 118.700 -0.335 0.000 2.462 82 N HA 0.194 4.932 4.740 -0.003 0.000 0.242 82 N C -1.782 173.679 175.510 -0.082 0.000 1.010 82 N CA -1.698 51.131 53.050 -0.367 0.000 0.939 82 N CB 1.432 39.450 38.487 -0.783 0.000 1.127 82 N HN -0.054 nan 8.380 nan 0.000 0.509 83 P HA -0.031 nan 4.420 nan 0.000 0.234 83 P C 0.552 177.922 177.300 0.117 0.000 1.167 83 P CA 0.465 63.603 63.100 0.064 0.000 0.763 83 P CB 0.240 31.974 31.700 0.056 0.000 0.835 84 A N -1.871 121.049 122.820 0.168 0.000 2.169 84 A HA 0.032 4.350 4.320 -0.003 0.000 0.212 84 A C 0.313 178.061 177.584 0.273 0.000 1.153 84 A CA 0.154 52.313 52.037 0.204 0.000 0.756 84 A CB -0.691 18.436 19.000 0.212 0.000 0.813 84 A HN 0.120 nan 8.150 nan 0.000 0.471 85 W N -0.626 120.683 121.300 0.015 0.000 2.520 85 W HA 0.659 5.317 4.660 -0.002 0.000 0.323 85 W C 0.299 176.837 176.519 0.033 0.000 1.062 85 W CA -0.995 56.375 57.345 0.042 0.000 1.215 85 W CB 1.028 30.549 29.460 0.101 0.000 1.340 85 W HN 0.212 nan 8.180 nan 0.000 0.516 86 A N 2.662 125.607 122.820 0.208 0.000 2.386 86 A HA 0.597 4.915 4.320 -0.003 0.000 0.248 86 A C -0.112 177.582 177.584 0.184 0.000 1.082 86 A CA -0.400 51.726 52.037 0.147 0.000 0.789 86 A CB 0.183 19.229 19.000 0.077 0.000 1.025 86 A HN 0.847 nan 8.150 nan 0.000 0.490 87 V N 0.204 120.196 119.914 0.130 0.000 2.975 87 V HA 0.552 4.670 4.120 -0.003 0.000 0.318 87 V C 0.206 176.356 176.094 0.094 0.000 1.077 87 V CA -0.922 61.444 62.300 0.109 0.000 1.000 87 V CB 1.137 33.008 31.823 0.079 0.000 1.066 87 V HN 1.030 nan 8.190 nan 0.000 0.452 88 Q N 0.850 120.703 119.800 0.088 0.000 2.315 88 Q HA 0.036 4.374 4.340 -0.003 0.000 0.289 88 Q C 0.786 176.827 176.000 0.067 0.000 1.044 88 Q CA 0.065 55.929 55.803 0.101 0.000 0.920 88 Q CB 0.782 29.587 28.738 0.112 0.000 1.214 88 Q HN 0.843 nan 8.270 nan 0.000 0.392 89 E N 3.410 123.657 120.200 0.078 0.000 2.150 89 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 89 E C 1.175 177.805 176.600 0.049 0.000 0.985 89 E CA 1.113 57.548 56.400 0.059 0.000 0.814 89 E CB 0.147 29.881 29.700 0.056 0.000 0.752 89 E HN 0.714 nan 8.360 nan 0.000 0.466 90 E N 0.033 120.270 120.200 0.062 0.000 2.204 90 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 90 E C 1.457 178.043 176.600 -0.024 0.000 0.989 90 E CA 1.536 57.962 56.400 0.043 0.000 0.824 90 E CB 0.116 29.872 29.700 0.094 0.000 0.756 90 E HN 0.266 nan 8.360 nan 0.000 0.477 91 T N -2.057 112.441 114.554 -0.094 0.000 3.044 91 T HA 0.169 4.517 4.350 -0.003 0.000 0.260 91 T C 0.669 175.363 174.700 -0.009 0.000 1.019 91 T CA -0.516 61.474 62.100 -0.182 0.000 0.921 91 T CB 0.209 68.663 68.868 -0.689 0.000 1.053 91 T HN -0.104 nan 8.240 nan 0.000 0.533 92 R N 1.965 122.475 120.500 0.017 0.000 2.538 92 R HA 0.042 4.381 4.340 -0.003 0.000 0.282 92 R C -0.121 176.220 176.300 0.069 0.000 1.009 92 R CA 0.863 56.993 56.100 0.050 0.000 1.063 92 R CB -0.180 30.148 30.300 0.046 0.000 0.945 92 R HN 0.185 nan 8.270 nan 0.000 0.414 93 D N 2.090 122.538 120.400 0.080 0.000 3.046 93 D HA -0.231 4.407 4.640 -0.003 0.000 0.210 93 D C 0.494 176.841 176.300 0.078 0.000 1.124 93 D CA 1.605 55.644 54.000 0.065 0.000 0.986 93 D CB -0.406 40.418 40.800 0.040 0.000 1.118 93 D HN 0.726 nan 8.370 nan 0.000 0.416 94 R N -1.380 119.205 120.500 0.143 0.000 2.383 94 R HA 0.185 4.523 4.340 -0.003 0.000 0.205 94 R C 0.301 176.744 176.300 0.239 0.000 0.875 94 R CA 0.044 56.248 56.100 0.174 0.000 1.039 94 R CB 0.633 31.058 30.300 0.208 0.000 1.267 94 R HN -0.062 nan 8.270 nan 0.000 0.635 95 F N 0.997 120.930 119.950 -0.027 0.000 2.421 95 F HA 0.393 4.918 4.527 -0.003 0.000 0.337 95 F C 0.223 176.043 175.800 0.034 0.000 1.105 95 F CA -0.738 57.224 58.000 -0.064 0.000 1.049 95 F CB 1.151 40.073 39.000 -0.129 0.000 1.139 95 F HN -0.094 nan 8.300 nan 0.000 0.479 96 H N 3.900 122.971 119.070 0.002 0.000 2.865 96 H HA 0.318 4.872 4.556 -0.004 0.000 0.362 96 H C -1.552 173.761 175.328 -0.025 0.000 1.114 96 H CA -1.059 54.990 56.048 0.002 0.000 1.208 96 H CB 2.208 31.957 29.762 -0.023 0.000 1.727 96 H HN 0.592 nan 8.280 nan 0.000 0.534 97 L N 6.611 127.609 121.223 -0.375 0.000 2.454 97 L HA 0.053 4.391 4.340 -0.003 0.000 0.284 97 L C 0.348 176.917 176.870 -0.503 0.000 1.139 97 L CA 0.073 54.772 54.840 -0.235 0.000 0.911 97 L CB -0.233 41.817 42.059 -0.015 0.000 1.262 97 L HN 0.686 nan 8.230 nan 0.000 0.453 98 L N 4.311 125.354 121.223 -0.300 0.000 2.127 98 L HA 0.411 4.749 4.340 -0.003 0.000 0.203 98 L C 1.376 178.174 176.870 -0.119 0.000 1.080 98 L CA 1.202 55.926 54.840 -0.194 0.000 0.768 98 L CB -0.790 41.137 42.059 -0.219 0.000 0.924 98 L HN 0.653 nan 8.230 nan 0.000 0.444 99 G N -0.316 108.434 108.800 -0.085 0.000 2.544 99 G HA2 0.142 4.101 3.960 -0.003 0.000 0.242 99 G HA3 0.142 4.101 3.960 -0.003 0.000 0.242 99 G C -1.057 173.845 174.900 0.004 0.000 1.247 99 G CA -0.226 44.854 45.100 -0.033 0.000 0.840 99 G HN 0.252 nan 8.290 nan 0.000 0.578 100 D N 1.392 121.803 120.400 0.019 0.000 2.359 100 D HA 0.322 4.960 4.640 -0.003 0.000 0.230 100 D C -1.466 174.894 176.300 0.100 0.000 1.118 100 D CA -2.351 51.675 54.000 0.044 0.000 0.844 100 D CB 1.814 42.628 40.800 0.023 0.000 1.059 100 D HN -0.035 nan 8.370 nan 0.000 0.493 101 P HA -0.127 nan 4.420 nan 0.000 0.220 101 P C 1.129 178.587 177.300 0.263 0.000 1.148 101 P CA 0.736 64.063 63.100 0.378 0.000 0.803 101 P CB 0.348 32.271 31.700 0.371 0.000 0.782 102 Q N 0.087 119.967 119.800 0.133 0.000 2.234 102 Q HA -0.124 4.214 4.340 -0.003 0.000 0.206 102 Q C 1.199 177.224 176.000 0.043 0.000 0.980 102 Q CA 1.849 57.702 55.803 0.084 0.000 0.869 102 Q CB -1.129 27.635 28.738 0.043 0.000 0.912 102 Q HN 0.266 nan 8.270 nan 0.000 0.436 103 T N -3.482 111.077 114.554 0.009 0.000 3.243 103 T HA 0.328 4.676 4.350 -0.003 0.000 0.264 103 T C -0.150 174.459 174.700 -0.152 0.000 1.000 103 T CA -0.276 61.790 62.100 -0.056 0.000 0.901 103 T CB -0.005 68.836 68.868 -0.046 0.000 1.083 103 T HN 0.288 nan 8.240 nan 0.000 0.559 104 K N 0.149 120.398 120.400 -0.251 0.000 3.160 104 K HA -0.154 4.164 4.320 -0.003 0.000 0.280 104 K C -0.321 175.957 176.600 -0.537 0.000 1.154 104 K CA 0.455 56.276 56.287 -0.776 0.000 0.822 104 K CB -1.422 30.690 32.500 -0.646 0.000 1.239 104 K HN 0.503 nan 8.250 nan 0.000 0.489 105 N N 0.846 119.480 118.700 -0.112 0.000 2.417 105 N HA 0.224 4.962 4.740 -0.003 0.000 0.274 105 N C 0.253 175.828 175.510 0.108 0.000 0.987 105 N CA -0.646 52.402 53.050 -0.003 0.000 0.912 105 N CB 1.039 39.513 38.487 -0.022 0.000 1.177 105 N HN 0.290 nan 8.380 nan 0.000 0.490 106 c N 0.395 118.997 118.600 0.003 0.000 3.000 106 c HA 0.355 4.923 4.570 -0.003 0.000 0.286 106 c C 0.715 174.840 174.090 0.058 0.000 1.343 106 c CA -0.653 55.529 56.329 -0.245 0.000 1.742 106 c CB -1.827 39.964 42.510 -1.199 0.000 2.200 106 c HN 0.528 nan 8.230 nan 0.000 0.621 107 T N 3.077 117.641 114.554 0.016 0.000 2.849 107 T HA 0.178 4.526 4.350 -0.003 0.000 0.289 107 T C -0.364 174.290 174.700 -0.076 0.000 1.010 107 T CA 1.078 63.159 62.100 -0.030 0.000 1.161 107 T CB 0.136 68.953 68.868 -0.084 0.000 0.989 107 T HN 0.503 nan 8.240 nan 0.000 0.523 108 L N 3.919 125.014 121.223 -0.212 0.000 2.295 108 L HA 0.633 4.971 4.340 -0.003 0.000 0.285 108 L C 0.049 176.704 176.870 -0.360 0.000 1.035 108 L CA -0.058 54.525 54.840 -0.429 0.000 0.806 108 L CB 1.893 43.381 42.059 -0.951 0.000 1.214 108 L HN 0.563 nan 8.230 nan 0.000 0.426 109 S N 5.434 120.952 115.700 -0.303 0.000 2.472 109 S HA 0.768 5.236 4.470 -0.003 0.000 0.303 109 S C -0.665 173.739 174.600 -0.326 0.000 1.099 109 S CA -0.596 57.508 58.200 -0.160 0.000 1.077 109 S CB 0.515 63.692 63.200 -0.038 0.000 1.031 109 S HN 0.539 nan 8.310 nan 0.000 0.487 110 I N 4.790 125.142 120.570 -0.363 0.000 2.545 110 I HA 0.578 4.747 4.170 -0.003 0.000 0.292 110 I C -0.083 175.883 176.117 -0.252 0.000 1.040 110 I CA -0.812 60.154 61.300 -0.557 0.000 1.068 110 I CB 2.148 39.642 38.000 -0.843 0.000 1.251 110 I HN 0.733 nan 8.210 nan 0.000 0.424 111 R N 2.481 122.889 120.500 -0.153 0.000 2.867 111 R HA 0.539 4.878 4.340 -0.003 0.000 0.268 111 R C -0.735 175.544 176.300 -0.035 0.000 1.014 111 R CA -0.796 55.255 56.100 -0.081 0.000 0.946 111 R CB 1.021 31.292 30.300 -0.049 0.000 1.208 111 R HN 0.507 nan 8.270 nan 0.000 0.477 112 D N 0.328 120.711 120.400 -0.029 0.000 2.740 112 D HA -0.208 4.431 4.640 -0.003 0.000 0.231 112 D C -0.566 175.742 176.300 0.013 0.000 1.194 112 D CA 1.000 54.997 54.000 -0.005 0.000 0.673 112 D CB -0.700 40.105 40.800 0.009 0.000 0.995 112 D HN 0.882 nan 8.370 nan 0.000 0.411 113 A N 2.051 124.867 122.820 -0.007 0.000 2.565 113 A HA 0.369 4.687 4.320 -0.003 0.000 0.237 113 A C 0.789 178.396 177.584 0.038 0.000 1.053 113 A CA 0.417 52.463 52.037 0.014 0.000 0.755 113 A CB 0.450 19.434 19.000 -0.026 0.000 0.980 113 A HN 0.411 nan 8.150 nan 0.000 0.506 114 R N 2.557 123.099 120.500 0.070 0.000 2.854 114 R HA 0.395 4.733 4.340 -0.003 0.000 0.271 114 R C 0.566 176.902 176.300 0.061 0.000 0.996 114 R CA -1.170 54.966 56.100 0.059 0.000 0.961 114 R CB 0.912 31.249 30.300 0.063 0.000 1.182 114 R HN 0.716 nan 8.270 nan 0.000 0.479 115 M N 0.922 120.551 119.600 0.048 0.000 2.106 115 M HA -0.170 4.308 4.480 -0.003 0.000 0.259 115 M C 2.038 178.370 176.300 0.054 0.000 1.068 115 M CA 2.134 57.462 55.300 0.047 0.000 1.100 115 M CB -1.228 31.395 32.600 0.039 0.000 1.351 115 M HN 0.726 nan 8.290 nan 0.000 0.404 116 S N -0.297 115.436 115.700 0.055 0.000 2.500 116 S HA -0.132 4.337 4.470 -0.003 0.000 0.239 116 S C 1.210 175.828 174.600 0.029 0.000 0.989 116 S CA 1.131 59.361 58.200 0.050 0.000 0.951 116 S CB -0.486 62.750 63.200 0.061 0.000 0.759 116 S HN 0.391 nan 8.310 nan 0.000 0.523 117 D N 2.379 122.824 120.400 0.076 0.000 2.277 117 D HA 0.233 4.871 4.640 -0.003 0.000 0.208 117 D C 0.995 177.416 176.300 0.201 0.000 0.962 117 D CA 0.792 54.885 54.000 0.155 0.000 0.865 117 D CB -0.521 40.448 40.800 0.282 0.000 0.939 117 D HN 0.617 nan 8.370 nan 0.000 0.510 118 A N 0.338 123.230 122.820 0.119 0.000 2.540 118 A HA 0.481 4.800 4.320 -0.003 0.000 0.239 118 A C 1.017 178.641 177.584 0.067 0.000 1.061 118 A CA 0.959 53.063 52.037 0.110 0.000 0.758 118 A CB 0.119 19.159 19.000 0.066 0.000 0.991 118 A HN 0.312 nan 8.150 nan 0.000 0.502 119 G N 0.571 109.422 108.800 0.085 0.000 2.362 119 G HA2 0.451 4.409 3.960 -0.003 0.000 0.288 119 G HA3 0.451 4.409 3.960 -0.003 0.000 0.288 119 G C -0.959 173.919 174.900 -0.037 0.000 1.305 119 G CA -0.624 44.441 45.100 -0.057 0.000 0.910 119 G HN 1.012 nan 8.290 nan 0.000 0.518 120 R N -1.293 119.090 120.500 -0.194 0.000 2.664 120 R HA 0.829 5.167 4.340 -0.003 0.000 0.286 120 R C -1.438 174.714 176.300 -0.247 0.000 0.967 120 R CA -0.695 55.381 56.100 -0.040 0.000 0.933 120 R CB 1.305 31.632 30.300 0.046 0.000 1.146 120 R HN 0.595 nan 8.270 nan 0.000 0.468 121 Y N 0.891 121.343 120.300 0.253 0.000 2.492 121 Y HA 0.671 5.219 4.550 -0.003 0.000 0.346 121 Y C -0.313 175.958 175.900 0.618 0.000 0.997 121 Y CA -1.332 56.988 58.100 0.367 0.000 1.025 121 Y CB 1.868 40.508 38.460 0.298 0.000 1.263 121 Y HN 0.767 nan 8.280 nan 0.000 0.454 122 F N 0.977 121.320 119.950 0.654 0.000 2.588 122 F HA 0.768 5.293 4.527 -0.003 0.000 0.314 122 F C -1.864 174.052 175.800 0.193 0.000 1.069 122 F CA -1.836 56.430 58.000 0.443 0.000 0.931 122 F CB 1.275 40.422 39.000 0.244 0.000 1.260 122 F HN 0.320 nan 8.300 nan 0.000 0.465 123 F N 3.316 123.103 119.950 -0.273 0.000 2.422 123 F HA 0.665 5.190 4.527 -0.004 0.000 0.333 123 F C -0.391 175.428 175.800 0.032 0.000 1.095 123 F CA -0.742 56.802 58.000 -0.760 0.000 1.038 123 F CB 1.257 39.484 39.000 -1.288 0.000 1.156 123 F HN 0.793 nan 8.300 nan 0.000 0.483 124 R N 6.689 126.722 120.500 -0.778 0.000 2.599 124 R HA 0.631 4.969 4.340 -0.003 0.000 0.295 124 R C -1.423 174.378 176.300 -0.832 0.000 0.963 124 R CA -0.940 54.924 56.100 -0.393 0.000 0.883 124 R CB 1.568 31.866 30.300 -0.004 0.000 1.171 124 R HN 0.870 nan 8.270 nan 0.000 0.450 125 M N 0.918 120.328 119.600 -0.316 0.000 2.664 125 M HA 0.566 5.044 4.480 -0.003 0.000 0.314 125 M C -1.391 174.920 176.300 0.018 0.000 1.200 125 M CA -0.058 55.124 55.300 -0.196 0.000 0.916 125 M CB 2.309 34.880 32.600 -0.048 0.000 1.717 125 M HN 0.480 nan 8.290 nan 0.000 0.470 126 E N 0.821 121.057 120.200 0.060 0.000 2.290 126 E HA 0.449 4.797 4.350 -0.003 0.000 0.274 126 E C -1.700 174.911 176.600 0.018 0.000 0.889 126 E CA -0.859 55.596 56.400 0.091 0.000 0.760 126 E CB 2.489 32.317 29.700 0.214 0.000 1.206 126 E HN 0.667 nan 8.360 nan 0.000 0.419 127 K N 2.541 122.930 120.400 -0.018 0.000 2.664 127 K HA 0.385 4.703 4.320 -0.003 0.000 0.234 127 K C 0.358 176.970 176.600 0.020 0.000 0.980 127 K CA 0.284 56.545 56.287 -0.043 0.000 0.996 127 K CB 0.845 33.281 32.500 -0.107 0.000 1.190 127 K HN 0.774 nan 8.250 nan 0.000 0.479 128 G N 3.848 112.672 108.800 0.040 0.000 2.602 128 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.310 128 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.310 128 G C 0.494 175.440 174.900 0.077 0.000 1.183 128 G CA 0.465 45.604 45.100 0.064 0.000 0.979 128 G HN 0.667 nan 8.290 nan 0.000 0.545 129 N N 1.083 119.828 118.700 0.076 0.000 2.353 129 N HA 0.132 4.870 4.740 -0.003 0.000 0.185 129 N C 0.964 176.532 175.510 0.096 0.000 1.098 129 N CA 0.423 53.521 53.050 0.079 0.000 0.872 129 N CB 0.362 38.892 38.487 0.072 0.000 0.970 129 N HN 0.576 nan 8.380 nan 0.000 0.467 130 I N 2.010 122.645 120.570 0.108 0.000 2.379 130 I HA 0.076 4.244 4.170 -0.003 0.000 0.290 130 I C 0.006 176.199 176.117 0.126 0.000 1.063 130 I CA 0.233 61.626 61.300 0.155 0.000 1.351 130 I CB 0.263 38.363 38.000 0.166 0.000 1.410 130 I HN -0.281 nan 8.210 nan 0.000 0.505 131 K N 6.896 127.378 120.400 0.137 0.000 2.464 131 K HA 0.531 4.849 4.320 -0.003 0.000 0.253 131 K C -1.471 175.188 176.600 0.097 0.000 0.933 131 K CA -0.885 55.455 56.287 0.089 0.000 0.801 131 K CB 3.049 35.566 32.500 0.029 0.000 1.271 131 K HN 0.536 nan 8.250 nan 0.000 0.430 132 W N 2.771 123.938 121.300 -0.220 0.000 3.827 132 W HA 0.242 4.901 4.660 -0.002 0.000 0.307 132 W C -1.732 174.567 176.519 -0.367 0.000 1.204 132 W CA -0.490 56.604 57.345 -0.419 0.000 1.250 132 W CB 1.727 30.804 29.460 -0.639 0.000 1.281 132 W HN 0.558 nan 8.180 nan 0.000 0.494 133 N N 4.357 122.666 118.700 -0.653 0.000 2.426 133 N HA 0.180 4.919 4.740 -0.003 0.000 0.275 133 N C -0.998 174.258 175.510 -0.423 0.000 1.019 133 N CA -0.098 52.738 53.050 -0.357 0.000 0.941 133 N CB 0.729 38.975 38.487 -0.401 0.000 1.123 133 N HN 0.241 nan 8.380 nan 0.000 0.486 134 Y N 1.798 122.210 120.300 0.188 0.000 2.724 134 Y HA 0.162 4.710 4.550 -0.003 0.000 0.332 134 Y C 1.486 177.496 175.900 0.183 0.000 1.276 134 Y CA -0.318 57.986 58.100 0.339 0.000 1.597 134 Y CB 0.383 39.108 38.460 0.441 0.000 1.584 134 Y HN 0.207 nan 8.280 nan 0.000 0.478 135 K N 0.704 121.133 120.400 0.049 0.000 2.426 135 K HA 0.004 4.322 4.320 -0.003 0.000 0.193 135 K C 0.223 176.697 176.600 -0.210 0.000 1.028 135 K CA 0.662 56.800 56.287 -0.247 0.000 1.047 135 K CB 0.174 32.334 32.500 -0.566 0.000 0.821 135 K HN 0.670 nan 8.250 nan 0.000 0.513 136 Y N 0.289 120.664 120.300 0.126 0.000 2.458 136 Y HA 0.119 4.667 4.550 -0.003 0.000 0.256 136 Y C 0.158 176.170 175.900 0.186 0.000 1.159 136 Y CA -0.059 58.123 58.100 0.137 0.000 1.261 136 Y CB 0.779 39.321 38.460 0.136 0.000 1.119 136 Y HN -0.101 nan 8.280 nan 0.000 0.524 137 D N 0.936 121.553 120.400 0.361 0.000 2.749 137 D HA 0.132 4.770 4.640 -0.003 0.000 0.338 137 D C -0.393 176.110 176.300 0.338 0.000 1.236 137 D CA 0.013 54.208 54.000 0.325 0.000 0.845 137 D CB 0.491 41.492 40.800 0.335 0.000 1.080 137 D HN 0.352 nan 8.370 nan 0.000 0.497 138 Q N 0.486 120.467 119.800 0.302 0.000 2.260 138 Q HA 0.470 4.808 4.340 -0.003 0.000 0.238 138 Q C -0.444 175.751 176.000 0.326 0.000 0.948 138 Q CA -0.818 55.200 55.803 0.359 0.000 0.895 138 Q CB 2.259 31.168 28.738 0.284 0.000 1.218 138 Q HN 0.192 nan 8.270 nan 0.000 0.470 139 L N 0.578 122.033 121.223 0.386 0.000 2.287 139 L HA 0.330 4.668 4.340 -0.003 0.000 0.287 139 L C -0.958 176.070 176.870 0.264 0.000 1.022 139 L CA 0.147 55.152 54.840 0.275 0.000 0.814 139 L CB 1.795 43.976 42.059 0.204 0.000 1.217 139 L HN 0.428 nan 8.230 nan 0.000 0.420 140 S N 4.078 119.885 115.700 0.178 0.000 2.430 140 S HA 0.505 4.973 4.470 -0.003 0.000 0.289 140 S C -0.378 174.303 174.600 0.136 0.000 1.143 140 S CA -0.533 57.761 58.200 0.157 0.000 1.067 140 S CB 0.997 64.261 63.200 0.106 0.000 0.964 140 S HN 0.434 nan 8.310 nan 0.000 0.485 141 V N 5.600 125.625 119.914 0.186 0.000 2.407 141 V HA 0.352 4.470 4.120 -0.003 0.000 0.278 141 V C 0.047 176.200 176.094 0.099 0.000 1.037 141 V CA -0.763 61.610 62.300 0.121 0.000 0.900 141 V CB 1.001 32.917 31.823 0.155 0.000 0.983 141 V HN 0.757 nan 8.190 nan 0.000 0.459 142 N N 3.519 122.250 118.700 0.051 0.000 2.342 142 N HA 0.622 5.360 4.740 -0.003 0.000 0.293 142 N C -1.188 174.338 175.510 0.027 0.000 1.026 142 N CA -0.335 52.740 53.050 0.042 0.000 0.857 142 N CB 2.654 41.159 38.487 0.031 0.000 1.256 142 N HN 0.363 nan 8.380 nan 0.000 0.484 143 V N 1.111 121.044 119.914 0.032 0.000 2.531 143 V HA 0.525 4.643 4.120 -0.003 0.000 0.301 143 V C 0.419 176.524 176.094 0.020 0.000 1.034 143 V CA -0.627 61.686 62.300 0.022 0.000 0.865 143 V CB 1.579 33.422 31.823 0.033 0.000 0.995 143 V HN 0.867 nan 8.190 nan 0.000 0.424 144 T N 0.000 114.560 114.554 0.011 0.000 3.816 144 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 144 T CA 0.000 62.106 62.100 0.010 0.000 1.349 144 T CB 0.000 68.872 68.868 0.007 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658