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 3oh7_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.636 174.700 -0.107 0.000 1.109 3 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 3 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 4 A N 0.736 123.454 122.820 -0.170 0.000 2.189 4 A HA 0.415 4.735 4.320 0.000 0.000 0.177 4 A C 0.570 177.874 177.584 -0.467 0.000 1.745 4 A CA -0.180 51.641 52.037 -0.360 0.000 1.284 4 A CB -0.030 18.660 19.000 -0.516 0.000 1.508 4 A HN 0.583 nan 8.150 nan 0.000 0.440 5 Y N 1.127 121.379 120.300 -0.080 0.000 2.532 5 Y HA 0.202 4.752 4.550 0.000 0.000 0.283 5 Y C 0.870 176.752 175.900 -0.031 0.000 1.181 5 Y CA -0.059 57.993 58.100 -0.079 0.000 1.256 5 Y CB 0.259 38.672 38.460 -0.078 0.000 1.112 5 Y HN 0.201 nan 8.280 nan 0.000 0.521 6 D N -0.923 119.503 120.400 0.045 0.000 2.354 6 D HA -0.005 4.635 4.640 0.000 0.000 0.209 6 D C 1.908 178.242 176.300 0.057 0.000 1.015 6 D CA 0.581 54.617 54.000 0.059 0.000 0.867 6 D CB 0.494 41.309 40.800 0.025 0.000 0.933 6 D HN 0.222 nan 8.370 nan 0.000 0.520 7 V N 0.556 120.473 119.914 0.004 0.000 2.500 7 V HA 0.013 4.133 4.120 0.000 0.000 0.243 7 V C 0.801 176.927 176.094 0.055 0.000 1.039 7 V CA 0.493 62.802 62.300 0.015 0.000 1.053 7 V CB 0.212 31.999 31.823 -0.061 0.000 0.695 7 V HN -0.002 nan 8.190 nan 0.000 0.463 8 I N 0.447 121.029 120.570 0.020 0.000 2.352 8 I HA 0.219 4.389 4.170 0.000 0.000 0.290 8 I C 0.652 176.867 176.117 0.164 0.000 1.036 8 I CA 0.616 61.943 61.300 0.044 0.000 1.336 8 I CB 1.010 38.965 38.000 -0.075 0.000 1.407 8 I HN 0.010 nan 8.210 nan 0.000 0.497 9 L N 4.879 126.247 121.223 0.242 0.000 2.379 9 L HA 0.582 4.922 4.340 0.000 0.000 0.190 9 L C 0.908 177.956 176.870 0.297 0.000 1.111 9 L CA 0.318 55.307 54.840 0.248 0.000 0.820 9 L CB -0.264 41.929 42.059 0.223 0.000 1.046 9 L HN 0.689 nan 8.230 nan 0.000 0.485 10 A N -1.084 121.983 122.820 0.412 0.000 2.530 10 A HA 0.784 5.104 4.320 0.000 0.000 0.288 10 A C -2.692 175.157 177.584 0.442 0.000 1.172 10 A CA -1.377 50.910 52.037 0.417 0.000 0.733 10 A CB 0.891 20.162 19.000 0.452 0.000 1.320 10 A HN -0.128 nan 8.150 nan 0.000 0.419 11 P HA 0.429 nan 4.420 nan 0.000 0.279 11 P C -0.810 176.550 177.300 0.101 0.000 1.252 11 P CA -0.382 62.817 63.100 0.165 0.000 0.811 11 P CB 0.947 32.781 31.700 0.224 0.000 1.035 12 V N 3.450 123.276 119.914 -0.147 0.000 2.432 12 V HA 0.175 4.295 4.120 0.000 0.000 0.275 12 V C 0.276 176.315 176.094 -0.092 0.000 1.043 12 V CA -0.214 61.909 62.300 -0.294 0.000 0.925 12 V CB 0.232 31.645 31.823 -0.684 0.000 0.985 12 V HN 0.293 nan 8.190 nan 0.000 0.466 13 L N 6.325 127.539 121.223 -0.015 0.000 2.321 13 L HA 0.627 4.967 4.340 0.000 0.000 0.272 13 L C 0.081 176.773 176.870 -0.297 0.000 1.050 13 L CA -0.011 54.766 54.840 -0.105 0.000 0.893 13 L CB 0.535 42.670 42.059 0.127 0.000 1.272 13 L HN 0.741 nan 8.230 nan 0.000 0.435 14 S N -0.929 114.342 115.700 -0.715 0.000 2.579 14 S HA 0.374 4.844 4.470 0.000 0.000 0.272 14 S C 0.415 174.538 174.600 -0.795 0.000 1.141 14 S CA -0.813 57.069 58.200 -0.531 0.000 0.843 14 S CB 2.385 65.424 63.200 -0.268 0.000 1.122 14 S HN 0.377 nan 8.310 nan 0.000 0.468 15 E N 1.201 121.190 120.200 -0.352 0.000 2.114 15 E HA -0.181 4.169 4.350 0.000 0.000 0.199 15 E C 1.730 178.198 176.600 -0.220 0.000 1.008 15 E CA 1.950 58.243 56.400 -0.177 0.000 0.810 15 E CB -0.159 29.502 29.700 -0.064 0.000 0.739 15 E HN 0.711 nan 8.360 nan 0.000 0.456 16 K N -0.609 119.663 120.400 -0.214 0.000 2.148 16 K HA -0.068 4.252 4.320 0.000 0.000 0.204 16 K C 1.926 178.434 176.600 -0.155 0.000 1.050 16 K CA 1.108 57.308 56.287 -0.145 0.000 0.942 16 K CB -0.108 32.330 32.500 -0.104 0.000 0.724 16 K HN 0.153 nan 8.250 nan 0.000 0.446 17 A N 0.416 123.070 122.820 -0.277 0.000 1.855 17 A HA -0.145 4.175 4.320 0.000 0.000 0.215 17 A C 1.854 179.429 177.584 -0.015 0.000 1.191 17 A CA 1.297 53.254 52.037 -0.134 0.000 0.613 17 A CB -0.927 17.935 19.000 -0.230 0.000 0.829 17 A HN 0.363 nan 8.150 nan 0.000 0.442 18 Y N 0.103 120.186 120.300 -0.362 0.000 2.114 18 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 18 Y C 2.997 178.554 175.900 -0.571 0.000 1.165 18 Y CA 0.294 57.798 58.100 -0.992 0.000 1.148 18 Y CB -1.552 36.475 38.460 -0.721 0.000 0.972 18 Y HN 0.342 nan 8.280 nan 0.000 0.504 19 A N 0.487 123.238 122.820 -0.115 0.000 1.969 19 A HA -0.315 4.005 4.320 0.000 0.000 0.223 19 A C 2.646 180.246 177.584 0.027 0.000 1.218 19 A CA 2.547 54.554 52.037 -0.050 0.000 0.667 19 A CB -1.567 17.414 19.000 -0.031 0.000 0.826 19 A HN 0.533 nan 8.150 nan 0.000 0.472 20 G N -2.318 106.567 108.800 0.141 0.000 2.572 20 G HA2 0.086 4.046 3.960 0.000 0.000 0.216 20 G HA3 0.086 4.046 3.960 0.000 0.000 0.216 20 G C 1.157 176.290 174.900 0.388 0.000 1.133 20 G CA 0.754 46.007 45.100 0.254 0.000 0.791 20 G HN 0.410 nan 8.290 nan 0.000 0.538 21 F N 2.109 122.066 119.950 0.013 0.000 2.134 21 F HA 0.038 4.565 4.527 0.000 0.000 0.299 21 F C 2.950 178.754 175.800 0.006 0.000 1.097 21 F CA -0.064 57.940 58.000 0.007 0.000 1.264 21 F CB -1.313 37.643 39.000 -0.074 0.000 1.001 21 F HN 0.259 nan 8.300 nan 0.000 0.479 22 A N -0.577 122.357 122.820 0.191 0.000 1.893 22 A HA -0.286 4.034 4.320 0.000 0.000 0.222 22 A C 1.682 179.317 177.584 0.084 0.000 1.309 22 A CA 2.435 54.529 52.037 0.095 0.000 0.681 22 A CB -0.879 18.153 19.000 0.053 0.000 0.842 22 A HN 0.382 nan 8.150 nan 0.000 0.468 23 E N -1.569 118.683 120.200 0.086 0.000 3.362 23 E HA 0.498 4.848 4.350 0.000 0.000 0.253 23 E C 0.768 177.408 176.600 0.066 0.000 0.962 23 E CA -0.101 56.337 56.400 0.063 0.000 1.399 23 E CB -0.319 29.409 29.700 0.047 0.000 1.668 23 E HN 0.410 nan 8.360 nan 0.000 0.563 24 G N 2.266 111.094 108.800 0.047 0.000 2.198 24 G HA2 -0.095 3.865 3.960 0.000 0.000 0.280 24 G HA3 -0.095 3.865 3.960 0.000 0.000 0.280 24 G C 0.338 175.265 174.900 0.046 0.000 0.954 24 G CA 1.089 46.211 45.100 0.037 0.000 1.281 24 G HN 0.575 nan 8.290 nan 0.000 0.373 25 K N 1.748 122.169 120.400 0.035 0.000 2.795 25 K HA -0.201 4.119 4.320 0.000 0.000 0.124 25 K C 0.651 177.291 176.600 0.068 0.000 1.235 25 K CA 2.156 58.455 56.287 0.020 0.000 0.897 25 K CB -0.173 32.286 32.500 -0.068 0.000 0.495 25 K HN 0.843 nan 8.250 nan 0.000 1.066 26 Y N -2.950 117.204 120.300 -0.243 0.000 2.914 26 Y HA 0.576 5.126 4.550 0.000 0.000 0.315 26 Y C -0.330 175.400 175.900 -0.284 0.000 1.345 26 Y CA -0.428 57.544 58.100 -0.213 0.000 1.121 26 Y CB 0.719 39.052 38.460 -0.213 0.000 1.363 26 Y HN 0.555 nan 8.280 nan 0.000 0.566 27 T N 0.595 114.928 114.554 -0.367 0.000 2.855 27 T HA 0.690 5.040 4.350 0.000 0.000 0.281 27 T C -1.624 172.716 174.700 -0.600 0.000 1.007 27 T CA -0.463 61.425 62.100 -0.353 0.000 1.009 27 T CB 0.075 68.825 68.868 -0.197 0.000 0.983 27 T HN 0.406 nan 8.240 nan 0.000 0.455 28 F N 1.804 121.560 119.950 -0.324 0.000 2.538 28 F HA 0.555 5.082 4.527 0.000 0.000 0.325 28 F C -0.234 175.433 175.800 -0.222 0.000 1.066 28 F CA -1.673 56.193 58.000 -0.224 0.000 0.946 28 F CB 1.077 40.019 39.000 -0.096 0.000 1.199 28 F HN 0.614 nan 8.300 nan 0.000 0.473 29 W N 3.029 124.458 121.300 0.215 0.000 2.565 29 W HA 0.446 5.106 4.660 0.000 0.000 0.325 29 W C -0.231 176.373 176.519 0.141 0.000 1.408 29 W CA -0.504 56.923 57.345 0.136 0.000 1.350 29 W CB 0.014 29.537 29.460 0.104 0.000 1.426 29 W HN 0.193 nan 8.180 nan 0.000 0.538 30 V N 1.051 121.161 119.914 0.325 0.000 3.503 30 V HA 0.334 4.454 4.120 0.000 0.000 0.294 30 V C -0.201 176.018 176.094 0.208 0.000 1.102 30 V CA -1.209 61.219 62.300 0.214 0.000 0.979 30 V CB 0.631 32.524 31.823 0.117 0.000 1.240 30 V HN 0.419 nan 8.190 nan 0.000 0.444 31 H N 1.470 120.584 119.070 0.073 0.000 2.580 31 H HA 0.298 4.854 4.556 0.000 0.000 0.322 31 H C -1.785 173.564 175.328 0.036 0.000 1.082 31 H CA -1.374 54.707 56.048 0.055 0.000 1.383 31 H CB 1.698 31.481 29.762 0.036 0.000 1.450 31 H HN 0.354 nan 8.280 nan 0.000 0.505 32 P HA -0.305 nan 4.420 nan 0.000 0.219 32 P C -0.011 177.461 177.300 0.288 0.000 1.159 32 P CA 2.068 65.242 63.100 0.123 0.000 0.944 32 P CB 0.193 31.911 31.700 0.029 0.000 0.792 33 K N -1.711 118.965 120.400 0.459 0.000 2.580 33 K HA 0.543 4.863 4.320 0.000 0.000 0.287 33 K C 0.983 177.656 176.600 0.121 0.000 1.005 33 K CA -0.114 56.323 56.287 0.250 0.000 1.200 33 K CB -0.568 32.039 32.500 0.178 0.000 1.568 33 K HN -0.017 nan 8.250 nan 0.000 0.685 34 A N 0.354 123.166 122.820 -0.014 0.000 2.693 34 A HA -0.236 4.084 4.320 0.000 0.000 0.313 34 A C 1.525 179.085 177.584 -0.039 0.000 1.522 34 A CA 2.089 54.073 52.037 -0.088 0.000 0.965 34 A CB -2.431 16.426 19.000 -0.239 0.000 0.939 34 A HN 0.862 nan 8.150 nan 0.000 0.484 35 T N -0.793 113.775 114.554 0.024 0.000 2.896 35 T HA 0.078 4.428 4.350 0.000 0.000 0.263 35 T C 0.879 175.583 174.700 0.007 0.000 1.050 35 T CA 1.098 63.218 62.100 0.034 0.000 1.140 35 T CB -0.428 68.468 68.868 0.047 0.000 0.877 35 T HN 1.083 nan 8.240 nan 0.000 0.457 36 K N 2.182 122.586 120.400 0.007 0.000 2.486 36 K HA -0.102 4.218 4.320 0.000 0.000 0.257 36 K C 0.664 177.257 176.600 -0.010 0.000 1.024 36 K CA 0.862 57.149 56.287 0.001 0.000 1.122 36 K CB -1.456 31.039 32.500 -0.008 0.000 0.758 36 K HN 0.055 nan 8.250 nan 0.000 0.461 37 T N 2.135 116.685 114.554 -0.006 0.000 3.052 37 T HA -0.143 4.207 4.350 0.000 0.000 0.270 37 T C 0.150 174.836 174.700 -0.024 0.000 1.181 37 T CA 1.528 63.621 62.100 -0.013 0.000 1.079 37 T CB -0.422 68.443 68.868 -0.006 0.000 0.817 37 T HN 0.591 nan 8.240 nan 0.000 0.592 38 E N 1.303 121.486 120.200 -0.029 0.000 2.351 38 E HA 0.138 4.488 4.350 0.000 0.000 0.236 38 E C 1.562 178.127 176.600 -0.057 0.000 1.341 38 E CA -0.143 56.232 56.400 -0.042 0.000 1.579 38 E CB -0.785 28.891 29.700 -0.040 0.000 1.393 38 E HN 0.683 nan 8.360 nan 0.000 0.438 39 I N -1.977 118.559 120.570 -0.057 0.000 3.059 39 I HA -0.086 4.084 4.170 0.000 0.000 0.270 39 I C 2.033 178.094 176.117 -0.094 0.000 1.238 39 I CA 0.345 61.597 61.300 -0.080 0.000 1.478 39 I CB -0.017 37.940 38.000 -0.071 0.000 1.097 39 I HN -0.034 nan 8.210 nan 0.000 0.455 40 K N 3.854 124.213 120.400 -0.069 0.000 1.975 40 K HA -0.272 4.048 4.320 0.000 0.000 0.230 40 K C 1.164 177.720 176.600 -0.073 0.000 1.044 40 K CA 2.804 59.054 56.287 -0.062 0.000 1.022 40 K CB -0.811 31.664 32.500 -0.041 0.000 0.739 40 K HN 0.570 nan 8.250 nan 0.000 0.446 41 N N 0.338 118.996 118.700 -0.070 0.000 2.626 41 N HA 0.015 4.755 4.740 0.000 0.000 0.226 41 N C 0.147 175.587 175.510 -0.117 0.000 1.376 41 N CA 0.664 53.667 53.050 -0.079 0.000 0.894 41 N CB 0.580 39.027 38.487 -0.066 0.000 1.218 41 N HN 0.456 nan 8.380 nan 0.000 0.492 42 A N -1.048 121.689 122.820 -0.137 0.000 1.852 42 A HA 0.205 4.525 4.320 0.000 0.000 0.205 42 A C 1.669 179.123 177.584 -0.217 0.000 1.757 42 A CA 0.072 51.989 52.037 -0.199 0.000 1.088 42 A CB -0.216 18.672 19.000 -0.187 0.000 1.079 42 A HN 0.117 nan 8.150 nan 0.000 0.524 43 V N 0.925 120.733 119.914 -0.176 0.000 2.469 43 V HA -0.261 3.859 4.120 0.000 0.000 0.251 43 V C 2.406 178.495 176.094 -0.008 0.000 1.064 43 V CA 2.654 64.884 62.300 -0.117 0.000 1.066 43 V CB -0.314 31.401 31.823 -0.180 0.000 0.667 43 V HN 0.744 nan 8.190 nan 0.000 0.461 44 E N 0.021 120.190 120.200 -0.052 0.000 2.047 44 E HA -0.193 4.157 4.350 0.000 0.000 0.191 44 E C 1.754 178.322 176.600 -0.054 0.000 0.987 44 E CA 1.596 57.981 56.400 -0.025 0.000 0.799 44 E CB -0.131 29.546 29.700 -0.039 0.000 0.752 44 E HN 0.677 nan 8.360 nan 0.000 0.449 45 T N -2.562 111.918 114.554 -0.124 0.000 3.332 45 T HA 0.520 4.870 4.350 0.000 0.000 0.246 45 T C 0.283 174.871 174.700 -0.186 0.000 0.943 45 T CA 0.222 62.238 62.100 -0.140 0.000 0.922 45 T CB 0.732 69.504 68.868 -0.160 0.000 1.086 45 T HN 0.177 nan 8.240 nan 0.000 0.590 46 A N 0.120 122.816 122.820 -0.208 0.000 2.692 46 A HA 0.452 4.772 4.320 0.000 0.000 0.175 46 A C 0.558 177.780 177.584 -0.603 0.000 1.537 46 A CA -0.373 51.467 52.037 -0.328 0.000 1.134 46 A CB 0.026 18.741 19.000 -0.475 0.000 1.419 46 A HN 0.506 nan 8.150 nan 0.000 0.514 47 F N 1.110 121.076 119.950 0.026 0.000 2.815 47 F HA 0.333 4.860 4.527 0.000 0.000 0.323 47 F C 0.369 176.183 175.800 0.022 0.000 1.151 47 F CA -0.542 57.479 58.000 0.035 0.000 1.191 47 F CB 0.640 39.660 39.000 0.033 0.000 1.069 47 F HN -0.047 nan 8.300 nan 0.000 0.514 48 K N 2.123 122.593 120.400 0.117 0.000 4.166 48 K HA -0.165 4.155 4.320 0.000 0.000 0.276 48 K C -0.547 176.106 176.600 0.088 0.000 0.808 48 K CA 0.440 56.773 56.287 0.077 0.000 0.717 48 K CB -1.257 31.282 32.500 0.065 0.000 1.774 48 K HN 0.303 nan 8.250 nan 0.000 0.427 49 V N -2.509 117.456 119.914 0.085 0.000 3.167 49 V HA 0.538 4.658 4.120 0.000 0.000 0.310 49 V C -0.323 175.793 176.094 0.038 0.000 1.207 49 V CA -1.239 61.101 62.300 0.067 0.000 1.059 49 V CB 2.419 34.293 31.823 0.086 0.000 1.079 49 V HN 0.197 nan 8.190 nan 0.000 0.446 50 K N 1.042 121.458 120.400 0.026 0.000 2.339 50 K HA 0.646 4.966 4.320 0.000 0.000 0.264 50 K C -1.285 175.321 176.600 0.010 0.000 0.986 50 K CA -0.476 55.818 56.287 0.013 0.000 0.866 50 K CB 1.882 34.387 32.500 0.009 0.000 1.103 50 K HN 0.667 nan 8.250 nan 0.000 0.441 51 V N 4.626 124.542 119.914 0.003 0.000 2.530 51 V HA 0.064 4.184 4.120 0.000 0.000 0.282 51 V C 0.988 177.081 176.094 -0.002 0.000 1.048 51 V CA -0.293 62.006 62.300 -0.001 0.000 0.997 51 V CB 1.348 33.164 31.823 -0.011 0.000 0.987 51 V HN 0.623 nan 8.190 nan 0.000 0.477 52 V N 3.151 123.066 119.914 0.001 0.000 3.605 52 V HA 0.311 4.431 4.120 0.000 0.000 0.284 52 V C 0.420 176.514 176.094 0.001 0.000 1.386 52 V CA 0.359 62.659 62.300 0.001 0.000 1.053 52 V CB -0.221 31.605 31.823 0.004 0.000 0.857 52 V HN 0.912 nan 8.190 nan 0.000 0.436 53 K N 0.862 121.262 120.400 -0.000 0.000 2.579 53 K HA 0.463 4.783 4.320 0.000 0.000 0.257 53 K C -2.124 174.475 176.600 -0.001 0.000 0.950 53 K CA -0.307 55.981 56.287 0.001 0.000 0.862 53 K CB 2.559 35.062 32.500 0.004 0.000 1.317 53 K HN -0.051 nan 8.250 nan 0.000 0.436 54 V N 3.062 122.974 119.914 -0.003 0.000 2.495 54 V HA 0.463 4.583 4.120 0.000 0.000 0.298 54 V C -0.181 175.913 176.094 0.000 0.000 1.031 54 V CA -0.893 61.405 62.300 -0.003 0.000 0.871 54 V CB 1.534 33.351 31.823 -0.009 0.000 0.988 54 V HN 0.752 nan 8.190 nan 0.000 0.432 55 N N 1.941 120.641 118.700 0.001 0.000 2.404 55 N HA 0.813 5.553 4.740 0.000 0.000 0.297 55 N C -0.760 174.749 175.510 -0.002 0.000 1.163 55 N CA -0.587 52.465 53.050 0.002 0.000 0.864 55 N CB 2.442 40.931 38.487 0.003 0.000 1.247 55 N HN 0.832 nan 8.380 nan 0.000 0.510 56 T N -0.747 113.809 114.554 0.003 0.000 2.916 56 T HA 0.694 5.044 4.350 0.000 0.000 0.305 56 T C -1.233 173.473 174.700 0.011 0.000 1.119 56 T CA -0.766 61.331 62.100 -0.004 0.000 1.008 56 T CB 1.358 70.221 68.868 -0.009 0.000 1.129 56 T HN 0.145 nan 8.240 nan 0.000 0.480 57 L N 0.844 122.066 121.223 -0.001 0.000 2.465 57 L HA 0.567 4.907 4.340 0.000 0.000 0.257 57 L C -0.168 176.713 176.870 0.019 0.000 0.988 57 L CA -0.943 53.924 54.840 0.045 0.000 0.827 57 L CB 1.231 43.326 42.059 0.060 0.000 1.397 57 L HN 0.748 nan 8.230 nan 0.000 0.410 58 H N -0.162 118.965 119.070 0.096 0.000 2.500 58 H HA 0.835 5.391 4.556 0.000 0.000 0.351 58 H C -0.069 175.337 175.328 0.130 0.000 1.281 58 H CA 0.098 56.213 56.048 0.112 0.000 1.368 58 H CB 2.651 32.461 29.762 0.079 0.000 1.616 58 H HN 0.573 nan 8.280 nan 0.000 0.591 59 V N -1.406 118.665 119.914 0.261 0.000 6.580 59 V HA 0.399 4.519 4.120 0.000 0.000 0.143 59 V C -0.081 176.084 176.094 0.118 0.000 1.322 59 V CA -0.900 61.514 62.300 0.189 0.000 1.037 59 V CB -0.106 31.862 31.823 0.242 0.000 2.163 59 V HN 0.597 nan 8.190 nan 0.000 0.348 60 R N 1.009 121.549 120.500 0.066 0.000 3.023 60 R HA 0.289 4.629 4.340 0.000 0.000 0.236 60 R C 0.007 176.334 176.300 0.044 0.000 0.915 60 R CA 1.635 57.748 56.100 0.022 0.000 0.843 60 R CB -1.544 28.742 30.300 -0.023 0.000 1.003 60 R HN 2.440 nan 8.270 nan 0.000 0.320 61 G N 0.203 109.021 108.800 0.030 0.000 2.325 61 G HA2 0.261 4.221 3.960 0.000 0.000 0.297 61 G HA3 0.261 4.221 3.960 0.000 0.000 0.297 61 G C -1.565 173.324 174.900 -0.019 0.000 1.448 61 G CA -0.901 44.213 45.100 0.023 0.000 0.838 61 G HN 0.439 nan 8.290 nan 0.000 0.579 62 K N 1.047 121.397 120.400 -0.084 0.000 2.440 62 K HA 0.122 4.442 4.320 0.000 0.000 0.275 62 K C 0.378 176.919 176.600 -0.098 0.000 1.082 62 K CA 0.724 56.918 56.287 -0.154 0.000 1.135 62 K CB 0.433 32.766 32.500 -0.279 0.000 0.864 62 K HN 0.387 nan 8.250 nan 0.000 0.479 63 K N 1.893 122.250 120.400 -0.072 0.000 2.307 63 K HA 0.438 4.758 4.320 0.000 0.000 0.239 63 K C -0.727 175.843 176.600 -0.050 0.000 1.083 63 K CA -0.988 55.269 56.287 -0.050 0.000 0.913 63 K CB 1.381 33.865 32.500 -0.027 0.000 1.322 63 K HN 0.337 nan 8.250 nan 0.000 0.514 64 K N 1.332 121.713 120.400 -0.032 0.000 2.565 64 K HA 0.334 4.654 4.320 0.000 0.000 0.251 64 K C -1.710 174.882 176.600 -0.014 0.000 0.956 64 K CA -0.640 55.631 56.287 -0.026 0.000 0.809 64 K CB 1.648 34.127 32.500 -0.035 0.000 1.267 64 K HN 0.364 nan 8.250 nan 0.000 0.438 65 R N 4.384 124.880 120.500 -0.006 0.000 2.572 65 R HA 0.278 4.618 4.340 0.000 0.000 0.273 65 R C 0.258 176.559 176.300 0.003 0.000 1.168 65 R CA -0.290 55.809 56.100 -0.003 0.000 1.021 65 R CB 0.275 30.574 30.300 -0.002 0.000 1.249 65 R HN 0.816 nan 8.270 nan 0.000 0.423 66 L N 0.852 122.076 121.223 0.003 0.000 2.848 66 L HA -0.374 3.966 4.340 0.000 0.000 0.400 66 L C 1.143 178.020 176.870 0.011 0.000 2.308 66 L CA 2.191 57.035 54.840 0.007 0.000 2.916 66 L CB -1.403 40.662 42.059 0.010 0.000 1.824 66 L HN 0.765 nan 8.230 nan 0.000 0.807 67 G N -1.664 107.146 108.800 0.016 0.000 3.306 67 G HA2 0.770 4.730 3.960 0.000 0.000 0.202 67 G HA3 0.770 4.730 3.960 0.000 0.000 0.202 67 G C -0.261 174.650 174.900 0.018 0.000 1.673 67 G CA 0.389 45.509 45.100 0.033 0.000 0.776 67 G HN 0.504 nan 8.290 nan 0.000 0.740 68 R N -3.460 117.067 120.500 0.045 0.000 3.197 68 R HA 0.317 4.657 4.340 0.000 0.000 0.271 68 R C -1.432 174.914 176.300 0.077 0.000 0.931 68 R CA -1.038 55.042 56.100 -0.034 0.000 0.805 68 R CB -0.019 30.144 30.300 -0.229 0.000 1.572 68 R HN 0.750 nan 8.270 nan 0.000 0.462 69 Y N -0.421 119.872 120.300 -0.012 0.000 2.600 69 Y HA -0.139 4.411 4.550 0.000 0.000 0.035 69 Y C -0.762 175.125 175.900 -0.021 0.000 1.792 69 Y CA 0.405 58.496 58.100 -0.015 0.000 1.349 69 Y CB -0.511 37.941 38.460 -0.014 0.000 1.999 69 Y HN 0.649 nan 8.280 nan 0.000 0.269 70 L N 2.776 124.064 121.223 0.109 0.000 2.319 70 L HA 0.926 5.266 4.340 0.000 0.000 0.267 70 L C 1.059 177.937 176.870 0.013 0.000 1.011 70 L CA 0.586 55.449 54.840 0.038 0.000 0.818 70 L CB 1.732 43.791 42.059 0.000 0.000 1.316 70 L HN 0.995 nan 8.230 nan 0.000 0.432 71 G N 2.660 111.443 108.800 -0.028 0.000 2.629 71 G HA2 -0.384 3.576 3.960 0.000 0.000 0.335 71 G HA3 -0.384 3.576 3.960 0.000 0.000 0.335 71 G C 0.364 175.233 174.900 -0.051 0.000 1.347 71 G CA 1.197 46.253 45.100 -0.073 0.000 0.979 71 G HN 0.979 nan 8.290 nan 0.000 0.534 72 K N -0.851 119.507 120.400 -0.071 0.000 2.639 72 K HA 0.443 4.763 4.320 0.000 0.000 0.242 72 K C 1.131 177.738 176.600 0.011 0.000 1.386 72 K CA 0.309 56.575 56.287 -0.035 0.000 0.780 72 K CB 0.683 33.145 32.500 -0.063 0.000 1.790 72 K HN 0.873 nan 8.250 nan 0.000 0.369 73 R N 0.170 120.686 120.500 0.026 0.000 2.571 73 R HA 0.160 4.500 4.340 0.000 0.000 0.104 73 R C -2.921 173.467 176.300 0.146 0.000 0.542 73 R CA -0.900 55.271 56.100 0.117 0.000 0.773 73 R CB -0.683 29.724 30.300 0.178 0.000 0.982 73 R HN 0.100 nan 8.270 nan 0.000 0.596 74 P HA -0.161 nan 4.420 nan 0.000 0.255 74 P C -0.023 177.369 177.300 0.154 0.000 1.141 74 P CA 0.730 63.855 63.100 0.043 0.000 0.767 74 P CB 0.390 32.000 31.700 -0.150 0.000 0.726 75 D N 2.939 123.326 120.400 -0.022 0.000 2.515 75 D HA -0.074 4.566 4.640 0.000 0.000 0.230 75 D C 0.860 177.234 176.300 0.122 0.000 1.181 75 D CA 0.949 54.841 54.000 -0.180 0.000 0.875 75 D CB 0.576 41.259 40.800 -0.195 0.000 1.213 75 D HN 0.442 nan 8.370 nan 0.000 0.478 76 R N 0.180 120.711 120.500 0.052 0.000 2.733 76 R HA 0.654 4.994 4.340 0.000 0.000 0.272 76 R C -0.707 175.571 176.300 -0.036 0.000 1.029 76 R CA -0.940 55.186 56.100 0.043 0.000 0.888 76 R CB 1.397 31.647 30.300 -0.083 0.000 1.251 76 R HN 0.472 nan 8.270 nan 0.000 0.464 77 K N -0.551 119.813 120.400 -0.060 0.000 10.274 77 K HA -0.093 4.227 4.320 0.000 0.000 1.149 77 K C -1.579 175.013 176.600 -0.013 0.000 1.266 77 K CA 0.107 56.348 56.287 -0.078 0.000 0.778 77 K CB -0.574 31.877 32.500 -0.083 0.000 1.448 77 K HN 0.850 nan 8.250 nan 0.000 0.466 78 K N 1.062 121.448 120.400 -0.024 0.000 2.297 78 K HA 0.603 4.923 4.320 0.000 0.000 0.286 78 K C -0.440 176.163 176.600 0.005 0.000 1.053 78 K CA 0.041 56.319 56.287 -0.015 0.000 0.940 78 K CB 1.582 34.072 32.500 -0.017 0.000 1.019 78 K HN 0.622 nan 8.250 nan 0.000 0.475 79 A N 3.728 126.560 122.820 0.020 0.000 2.331 79 A HA 0.366 4.686 4.320 0.000 0.000 0.283 79 A C 0.589 178.173 177.584 0.000 0.000 1.142 79 A CA -0.836 51.208 52.037 0.012 0.000 0.812 79 A CB 0.049 19.064 19.000 0.026 0.000 1.074 79 A HN 1.031 nan 8.150 nan 0.000 0.497 80 I N 2.692 123.264 120.570 0.003 0.000 2.480 80 I HA 0.078 4.248 4.170 0.000 0.000 0.251 80 I C 0.104 176.225 176.117 0.006 0.000 1.124 80 I CA 0.758 62.062 61.300 0.007 0.000 1.444 80 I CB 0.201 38.207 38.000 0.010 0.000 1.098 80 I HN 0.544 nan 8.210 nan 0.000 0.428 81 V N 1.400 121.317 119.914 0.005 0.000 3.478 81 V HA -0.272 3.848 4.120 0.000 0.000 0.498 81 V C -0.012 176.089 176.094 0.011 0.000 0.682 81 V CA 0.684 62.989 62.300 0.008 0.000 2.047 81 V CB -0.419 31.406 31.823 0.003 0.000 2.481 81 V HN 0.779 nan 8.190 nan 0.000 0.507 82 Q N 4.565 124.372 119.800 0.012 0.000 2.523 82 Q HA 0.252 4.592 4.340 0.000 0.000 0.283 82 Q C 0.304 176.312 176.000 0.013 0.000 1.140 82 Q CA 0.689 56.499 55.803 0.012 0.000 0.981 82 Q CB 0.788 29.533 28.738 0.012 0.000 1.310 82 Q HN 1.858 nan 8.270 nan 0.000 0.483 83 V N 0.766 120.687 119.914 0.012 0.000 2.434 83 V HA 0.409 4.529 4.120 0.000 0.000 0.281 83 V C 0.907 177.010 176.094 0.014 0.000 1.005 83 V CA 0.523 62.831 62.300 0.013 0.000 1.089 83 V CB -0.989 30.841 31.823 0.011 0.000 0.978 83 V HN 1.244 nan 8.190 nan 0.000 0.474 84 A N 4.336 127.166 122.820 0.016 0.000 2.080 84 A HA -0.092 4.229 4.320 0.000 0.000 0.205 84 A C -0.431 177.164 177.584 0.019 0.000 0.618 84 A CA 0.427 52.474 52.037 0.017 0.000 1.427 84 A CB -2.629 16.380 19.000 0.015 0.000 1.316 84 A HN 0.767 nan 8.150 nan 0.000 0.691 85 P HA 0.129 nan 4.420 nan 0.000 0.227 85 P C 1.102 178.414 177.300 0.020 0.000 1.145 85 P CA 1.501 64.615 63.100 0.022 0.000 0.769 85 P CB -0.556 31.159 31.700 0.024 0.000 0.769 86 G N 1.511 110.321 108.800 0.016 0.000 2.842 86 G HA2 -0.095 3.865 3.960 0.000 0.000 0.309 86 G HA3 -0.095 3.865 3.960 0.000 0.000 0.309 86 G C 0.033 174.937 174.900 0.007 0.000 0.380 86 G CA 0.105 45.211 45.100 0.010 0.000 1.225 86 G HN 0.440 nan 8.290 nan 0.000 0.204 87 Q N 0.759 120.556 119.800 -0.005 0.000 2.451 87 Q HA 0.718 5.058 4.340 0.000 0.000 0.281 87 Q C -0.447 175.540 176.000 -0.023 0.000 1.099 87 Q CA -1.405 54.401 55.803 0.004 0.000 0.806 87 Q CB 1.699 30.460 28.738 0.038 0.000 1.419 87 Q HN 0.105 nan 8.270 nan 0.000 0.427 88 K N 0.583 120.989 120.400 0.011 0.000 7.247 88 K HA -0.233 4.087 4.320 0.000 0.000 0.645 88 K C -0.339 176.249 176.600 -0.020 0.000 2.569 88 K CA 1.138 57.439 56.287 0.023 0.000 1.924 88 K CB -0.671 31.884 32.500 0.092 0.000 1.930 88 K HN 0.861 nan 8.250 nan 0.000 0.292 89 I N -0.684 119.892 120.570 0.010 0.000 5.442 89 I HA -0.362 3.808 4.170 0.000 0.000 0.157 89 I C 1.661 177.768 176.117 -0.017 0.000 1.809 89 I CA 2.013 63.314 61.300 0.001 0.000 1.642 89 I CB -1.493 36.514 38.000 0.011 0.000 3.315 89 I HN 0.836 nan 8.210 nan 0.000 0.201 90 E N 1.167 121.357 120.200 -0.017 0.000 2.006 90 E HA -0.096 4.254 4.350 0.000 0.000 0.192 90 E C 2.145 178.818 176.600 0.121 0.000 0.993 90 E CA 1.569 58.024 56.400 0.091 0.000 0.808 90 E CB -0.130 29.603 29.700 0.054 0.000 0.764 90 E HN 0.578 nan 8.360 nan 0.000 0.449 91 A N 0.658 123.502 122.820 0.040 0.000 2.216 91 A HA 0.048 4.368 4.320 0.000 0.000 0.214 91 A C 0.772 178.340 177.584 -0.027 0.000 1.160 91 A CA 0.333 52.370 52.037 -0.001 0.000 0.725 91 A CB -0.398 18.601 19.000 -0.002 0.000 0.784 91 A HN 0.197 nan 8.150 nan 0.000 0.472 92 L N -0.586 120.632 121.223 -0.009 0.000 2.292 92 L HA 0.325 4.665 4.340 0.000 0.000 0.284 92 L C 0.567 177.393 176.870 -0.073 0.000 1.065 92 L CA -0.515 54.311 54.840 -0.024 0.000 0.806 92 L CB 0.888 42.953 42.059 0.011 0.000 1.175 92 L HN 0.438 nan 8.230 nan 0.000 0.431 93 E N 2.966 123.104 120.200 -0.105 0.000 2.210 93 E HA -0.241 4.109 4.350 0.000 0.000 0.201 93 E C 0.828 177.183 176.600 -0.409 0.000 1.339 93 E CA 0.896 57.174 56.400 -0.202 0.000 0.699 93 E CB -1.050 28.561 29.700 -0.148 0.000 1.126 93 E HN 0.963 nan 8.360 nan 0.000 0.355 94 G N -1.457 107.163 108.800 -0.300 0.000 5.206 94 G HA2 -0.023 3.937 3.960 0.000 0.000 0.328 94 G HA3 -0.023 3.937 3.960 0.000 0.000 0.328 94 G C 0.668 175.330 174.900 -0.397 0.000 1.382 94 G CA 1.818 46.708 45.100 -0.350 0.000 0.994 94 G HN 1.736 nan 8.290 nan 0.000 0.800 95 L N 0.000 120.777 121.223 -0.743 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502