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 3bk3_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA MYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML MLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.627 176.600 0.045 0.000 0.988 11 K CA 0.000 56.311 56.287 0.040 0.000 0.838 11 K CB 0.000 32.527 32.500 0.046 0.000 1.064 12 S N 2.141 117.879 115.700 0.063 0.000 2.562 12 S HA 0.454 4.924 4.470 0.000 0.000 0.281 12 S C 0.444 175.079 174.600 0.058 0.000 1.333 12 S CA 0.381 58.626 58.200 0.074 0.000 1.052 12 S CB 0.118 63.390 63.200 0.120 0.000 0.884 12 S HN 1.021 nan 8.310 nan 0.000 0.506 13 S N 3.270 119.007 115.700 0.063 0.000 2.646 13 S HA 0.368 4.838 4.470 0.000 0.000 0.276 13 S C 0.449 175.079 174.600 0.049 0.000 1.222 13 S CA -0.981 57.249 58.200 0.051 0.000 1.014 13 S CB 0.717 63.970 63.200 0.088 0.000 0.991 13 S HN 0.877 nan 8.310 nan 0.000 0.533 14 c N 1.721 120.329 118.600 0.014 0.000 2.502 14 c HA 0.366 4.936 4.570 0.000 0.000 0.404 14 c C 0.239 174.348 174.090 0.032 0.000 1.409 14 c CA 0.666 57.000 56.329 0.009 0.000 1.648 14 c CB -1.586 40.913 42.510 -0.017 0.000 2.571 14 c HN 0.987 nan 8.230 nan 0.000 0.601 15 K N 3.736 124.148 120.400 0.021 0.000 2.639 15 K HA 0.308 4.628 4.320 0.000 0.000 0.279 15 K C -1.017 175.517 176.600 -0.111 0.000 0.976 15 K CA -0.692 55.558 56.287 -0.062 0.000 0.861 15 K CB 0.921 33.340 32.500 -0.134 0.000 1.436 15 K HN 0.858 nan 8.250 nan 0.000 0.400 16 R N 2.187 122.587 120.500 -0.167 0.000 2.531 16 R HA 0.284 4.624 4.340 0.000 0.000 0.273 16 R C -0.803 175.258 176.300 -0.399 0.000 1.070 16 R CA -0.121 55.875 56.100 -0.172 0.000 1.112 16 R CB 0.624 30.869 30.300 -0.091 0.000 1.049 16 R HN 0.558 nan 8.270 nan 0.000 0.508 17 H N 2.198 121.084 119.070 -0.306 0.000 2.851 17 H HA 0.301 4.857 4.556 0.000 0.000 0.372 17 H C -2.328 172.916 175.328 -0.141 0.000 1.158 17 H CA -2.003 53.852 56.048 -0.321 0.000 1.159 17 H CB 2.097 31.419 29.762 -0.734 0.000 1.757 17 H HN 0.515 nan 8.280 nan 0.000 0.546 18 P HA 0.075 nan 4.420 nan 0.000 0.269 18 P C -0.850 176.616 177.300 0.277 0.000 1.209 18 P CA -0.136 63.060 63.100 0.159 0.000 0.776 18 P CB 0.624 32.400 31.700 0.126 0.000 0.876 19 L N 3.778 125.140 121.223 0.231 0.000 2.676 19 L HA 0.397 4.737 4.340 0.000 0.000 0.262 19 L C -2.003 174.895 176.870 0.046 0.000 0.932 19 L CA -0.733 54.199 54.840 0.152 0.000 0.932 19 L CB 1.101 43.249 42.059 0.148 0.000 1.355 19 L HN 0.229 nan 8.230 nan 0.000 0.421 20 Y N 4.875 125.100 120.300 -0.124 0.000 2.320 20 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 20 Y C -0.891 174.793 175.900 -0.360 0.000 1.055 20 Y CA -0.450 57.460 58.100 -0.317 0.000 1.143 20 Y CB 1.492 39.758 38.460 -0.323 0.000 1.193 20 Y HN 0.399 nan 8.280 nan 0.000 0.477 21 V N 6.756 125.968 119.914 -1.170 0.000 2.398 21 V HA 0.210 4.331 4.120 0.000 0.000 0.286 21 V C -0.643 174.766 176.094 -1.142 0.000 1.026 21 V CA -0.844 60.913 62.300 -0.905 0.000 0.868 21 V CB 1.479 32.846 31.823 -0.760 0.000 0.982 21 V HN 0.759 nan 8.190 nan 0.000 0.443 22 D N 3.876 123.860 120.400 -0.694 0.000 2.381 22 D HA 0.266 4.906 4.640 0.000 0.000 0.235 22 D C 0.425 176.506 176.300 -0.365 0.000 1.068 22 D CA -0.407 53.295 54.000 -0.497 0.000 0.832 22 D CB 1.375 42.086 40.800 -0.148 0.000 1.101 22 D HN 0.310 nan 8.370 nan 0.000 0.515 23 F N 1.780 121.653 119.950 -0.129 0.000 2.216 23 F HA -0.132 4.396 4.527 0.000 0.000 0.300 23 F C 2.632 178.365 175.800 -0.112 0.000 1.085 23 F CA 0.438 58.364 58.000 -0.123 0.000 1.326 23 F CB -0.592 38.371 39.000 -0.061 0.000 1.027 23 F HN 0.332 nan 8.300 nan 0.000 0.497 24 S N -0.351 115.398 115.700 0.082 0.000 2.399 24 S HA -0.175 4.296 4.470 0.000 0.000 0.231 24 S C 1.574 176.166 174.600 -0.012 0.000 1.022 24 S CA 1.419 59.643 58.200 0.040 0.000 0.983 24 S CB -0.285 62.932 63.200 0.028 0.000 0.803 24 S HN 0.331 nan 8.310 nan 0.000 0.480 25 D N 0.543 120.908 120.400 -0.058 0.000 2.234 25 D HA 0.040 4.680 4.640 0.000 0.000 0.205 25 D C 1.655 177.878 176.300 -0.129 0.000 0.962 25 D CA 0.437 54.386 54.000 -0.085 0.000 0.855 25 D CB -0.063 40.675 40.800 -0.104 0.000 0.951 25 D HN 0.179 nan 8.370 nan 0.000 0.500 26 V N -0.587 119.212 119.914 -0.191 0.000 3.406 26 V HA 0.166 4.287 4.120 0.000 0.000 0.263 26 V C 1.595 177.479 176.094 -0.350 0.000 1.172 26 V CA 1.081 63.168 62.300 -0.355 0.000 1.140 26 V CB 0.344 31.815 31.823 -0.586 0.000 0.784 26 V HN 0.409 nan 8.190 nan 0.000 0.467 27 G N -1.607 107.114 108.800 -0.132 0.000 2.144 27 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 27 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 27 G C 0.254 175.323 174.900 0.282 0.000 0.988 27 G CA 0.161 45.288 45.100 0.045 0.000 0.659 27 G HN 0.422 nan 8.290 nan 0.000 0.522 28 W N 1.655 122.971 121.300 0.027 0.000 3.177 28 W HA 0.191 4.852 4.660 0.000 0.000 0.309 28 W C 1.881 178.191 176.519 -0.348 0.000 1.224 28 W CA 0.199 57.439 57.345 -0.175 0.000 1.718 28 W CB -0.670 28.530 29.460 -0.432 0.000 1.078 28 W HN 0.485 nan 8.180 nan 0.000 0.618 29 N N 1.568 120.310 118.700 0.069 0.000 2.242 29 N HA -0.239 4.502 4.740 0.000 0.000 0.191 29 N C 0.873 176.369 175.510 -0.023 0.000 1.005 29 N CA 2.083 55.137 53.050 0.006 0.000 0.877 29 N CB -1.142 37.377 38.487 0.053 0.000 0.983 29 N HN 0.280 nan 8.380 nan 0.000 0.439 30 D N -0.316 120.117 120.400 0.055 0.000 2.347 30 D HA -0.124 4.516 4.640 0.000 0.000 0.215 30 D C 1.555 177.948 176.300 0.155 0.000 0.976 30 D CA 0.387 54.450 54.000 0.106 0.000 0.884 30 D CB -0.682 40.211 40.800 0.156 0.000 0.915 30 D HN 0.757 nan 8.370 nan 0.000 0.526 31 W N 0.201 121.489 121.300 -0.020 0.000 2.773 31 W HA 0.399 5.059 4.660 0.000 0.000 0.297 31 W C -0.219 176.232 176.519 -0.113 0.000 1.050 31 W CA -0.560 56.738 57.345 -0.078 0.000 1.467 31 W CB 0.143 29.526 29.460 -0.128 0.000 0.977 31 W HN -0.263 nan 8.180 nan 0.000 0.573 32 I N 3.233 123.413 120.570 -0.650 0.000 2.328 32 I HA 0.042 4.212 4.170 0.000 0.000 0.287 32 I C 1.623 177.573 176.117 -0.278 0.000 1.012 32 I CA -0.455 60.470 61.300 -0.625 0.000 1.195 32 I CB 2.015 39.385 38.000 -1.049 0.000 1.350 32 I HN -0.201 nan 8.210 nan 0.000 0.464 33 V N 4.057 123.884 119.914 -0.145 0.000 3.052 33 V HA 0.455 4.575 4.120 0.000 0.000 0.254 33 V C 0.687 176.761 176.094 -0.033 0.000 1.100 33 V CA 0.901 63.166 62.300 -0.058 0.000 1.112 33 V CB 0.146 31.957 31.823 -0.019 0.000 0.738 33 V HN 0.736 nan 8.190 nan 0.000 0.469 34 A N 0.046 122.837 122.820 -0.049 0.000 2.582 34 A HA 0.796 5.116 4.320 0.000 0.000 0.297 34 A C -3.345 174.241 177.584 0.003 0.000 1.059 34 A CA -1.129 50.914 52.037 0.009 0.000 0.705 34 A CB 1.032 20.045 19.000 0.021 0.000 1.279 34 A HN 0.194 nan 8.150 nan 0.000 0.404 35 P HA 0.389 nan 4.420 nan 0.000 0.276 35 P C -2.010 175.431 177.300 0.235 0.000 1.261 35 P CA -1.320 61.870 63.100 0.150 0.000 0.800 35 P CB 0.375 32.180 31.700 0.176 0.000 1.066 36 P HA 0.086 nan 4.420 nan 0.000 0.233 36 P C 0.462 177.816 177.300 0.091 0.000 1.167 36 P CA 1.028 64.231 63.100 0.173 0.000 0.770 36 P CB 0.124 31.887 31.700 0.105 0.000 0.837 37 G N -0.946 107.829 108.800 -0.041 0.000 2.340 37 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 37 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 37 G C -2.247 172.485 174.900 -0.279 0.000 1.291 37 G CA -0.555 44.175 45.100 -0.618 0.000 0.841 37 G HN 0.143 nan 8.290 nan 0.000 0.500 38 Y N -1.628 118.123 120.300 -0.914 0.000 2.732 38 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 38 Y C -1.397 174.185 175.900 -0.530 0.000 1.203 38 Y CA -1.628 56.211 58.100 -0.434 0.000 1.092 38 Y CB 0.528 38.912 38.460 -0.127 0.000 1.345 38 Y HN 0.645 nan 8.280 nan 0.000 0.458 39 H N 2.354 121.293 119.070 -0.217 0.000 3.067 39 H HA 0.542 5.098 4.556 0.000 0.000 0.265 39 H C 0.474 175.567 175.328 -0.392 0.000 1.234 39 H CA 0.629 56.548 56.048 -0.214 0.000 1.452 39 H CB 1.417 31.217 29.762 0.064 0.000 1.527 39 H HN 0.887 nan 8.280 nan 0.000 0.486 40 A N 4.895 127.324 122.820 -0.652 0.000 2.021 40 A HA 0.011 4.331 4.320 0.000 0.000 0.216 40 A C 0.915 178.498 177.584 -0.003 0.000 1.163 40 A CA 0.142 51.965 52.037 -0.356 0.000 0.676 40 A CB 0.038 18.778 19.000 -0.433 0.000 0.818 40 A HN 0.738 nan 8.150 nan 0.000 0.453 41 M N -3.442 116.185 119.600 0.044 0.000 7.319 41 M HA -0.208 4.272 4.480 0.000 0.000 0.157 41 M C -0.309 176.152 176.300 0.268 0.000 0.480 41 M CA 1.317 56.711 55.300 0.156 0.000 1.311 41 M CB -2.043 30.618 32.600 0.101 0.000 0.421 41 M HN 0.997 nan 8.290 nan 0.000 0.190 42 Y N -2.336 118.014 120.300 0.084 0.000 2.725 42 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 42 Y C -1.296 174.704 175.900 0.167 0.000 1.242 42 Y CA -1.438 56.720 58.100 0.098 0.000 1.059 42 Y CB 1.344 39.840 38.460 0.060 0.000 1.306 42 Y HN 0.864 nan 8.280 nan 0.000 0.454 43 c N 2.481 121.178 118.600 0.162 0.000 2.351 43 c HA 0.688 5.258 4.570 0.000 0.000 0.326 43 c C -0.872 173.355 174.090 0.229 0.000 1.272 43 c CA -0.094 56.302 56.329 0.111 0.000 1.650 43 c CB 0.220 42.802 42.510 0.121 0.000 2.257 43 c HN 0.917 nan 8.230 nan 0.000 0.505 44 H N 0.484 119.608 119.070 0.089 0.000 3.079 44 H HA 0.634 5.191 4.556 0.000 0.000 0.356 44 H C -0.341 175.069 175.328 0.137 0.000 1.221 44 H CA 0.764 56.865 56.048 0.090 0.000 1.185 44 H CB 2.119 31.858 29.762 -0.039 0.000 1.882 44 H HN 1.056 nan 8.280 nan 0.000 0.543 45 G N 2.571 111.050 108.800 -0.534 0.000 2.339 45 G HA2 -0.032 3.928 3.960 0.000 0.000 0.381 45 G HA3 -0.032 3.928 3.960 0.000 0.000 0.381 45 G C -1.360 173.418 174.900 -0.203 0.000 1.400 45 G CA -0.723 44.209 45.100 -0.280 0.000 1.002 45 G HN 0.622 nan 8.290 nan 0.000 0.633 46 E N -1.149 118.990 120.200 -0.103 0.000 2.373 46 E HA 0.448 4.798 4.350 0.000 0.000 0.263 46 E C -0.381 176.201 176.600 -0.031 0.000 1.073 46 E CA -0.451 55.914 56.400 -0.058 0.000 0.894 46 E CB 0.765 30.455 29.700 -0.017 0.000 1.008 46 E HN 0.518 nan 8.360 nan 0.000 0.420 47 c N 6.319 124.909 118.600 -0.017 0.000 2.225 47 c HA 0.451 5.021 4.570 0.000 0.000 0.323 47 c C -2.064 172.042 174.090 0.027 0.000 1.164 47 c CA -1.343 54.983 56.329 -0.005 0.000 1.565 47 c CB -0.252 42.256 42.510 -0.003 0.000 2.124 47 c HN 0.581 nan 8.230 nan 0.000 0.461 48 P HA 0.559 nan 4.420 nan 0.000 0.287 48 P C -1.126 176.274 177.300 0.166 0.000 1.296 48 P CA -0.538 62.608 63.100 0.076 0.000 0.811 48 P CB 1.152 32.877 31.700 0.040 0.000 1.211 49 F N 0.326 120.269 119.950 -0.013 0.000 2.557 49 F HA 0.477 5.004 4.527 0.000 0.000 0.316 49 F C -2.370 173.426 175.800 -0.006 0.000 1.141 49 F CA -2.540 55.453 58.000 -0.012 0.000 0.922 49 F CB 0.393 39.385 39.000 -0.013 0.000 1.194 49 F HN 0.156 nan 8.300 nan 0.000 0.443 50 P HA 0.097 nan 4.420 nan 0.000 0.266 50 P C -0.734 176.461 177.300 -0.176 0.000 1.193 50 P CA -0.364 62.325 63.100 -0.684 0.000 0.770 50 P CB 0.317 31.757 31.700 -0.433 0.000 0.836 51 L N 1.136 122.339 121.223 -0.033 0.000 2.516 51 L HA 0.155 4.495 4.340 0.000 0.000 0.288 51 L C 0.804 177.656 176.870 -0.029 0.000 1.246 51 L CA -0.078 54.778 54.840 0.027 0.000 0.844 51 L CB -1.085 41.004 42.059 0.050 0.000 1.106 51 L HN 0.503 nan 8.230 nan 0.000 0.509 52 A N 1.847 124.641 122.820 -0.044 0.000 2.249 52 A HA 0.285 4.605 4.320 0.000 0.000 0.314 52 A C 0.962 178.499 177.584 -0.079 0.000 1.290 52 A CA -0.475 51.530 52.037 -0.053 0.000 0.893 52 A CB 0.091 19.024 19.000 -0.111 0.000 1.165 52 A HN 0.825 nan 8.150 nan 0.000 0.530 53 D N 1.685 122.087 120.400 0.003 0.000 2.158 53 D HA -0.271 4.370 4.640 0.000 0.000 0.197 53 D C 1.474 177.782 176.300 0.014 0.000 0.995 53 D CA 2.480 56.488 54.000 0.013 0.000 0.846 53 D CB -0.095 40.729 40.800 0.041 0.000 0.941 53 D HN 0.910 nan 8.370 nan 0.000 0.456 54 H N -1.552 117.515 119.070 -0.004 0.000 2.556 54 H HA 0.233 4.789 4.556 0.000 0.000 0.268 54 H C 0.302 175.629 175.328 -0.001 0.000 0.996 54 H CA -0.069 55.976 56.048 -0.004 0.000 1.157 54 H CB -0.267 29.490 29.762 -0.009 0.000 1.355 54 H HN 0.118 nan 8.280 nan 0.000 0.597 55 L N 1.422 122.386 121.223 -0.432 0.000 2.325 55 L HA 0.182 4.522 4.340 0.000 0.000 0.279 55 L C 0.025 176.820 176.870 -0.124 0.000 1.054 55 L CA -0.681 53.964 54.840 -0.325 0.000 0.804 55 L CB 1.400 43.245 42.059 -0.358 0.000 1.200 55 L HN 0.377 nan 8.230 nan 0.000 0.436 56 N N 1.448 120.108 118.700 -0.067 0.000 2.401 56 N HA 0.182 4.922 4.740 0.000 0.000 0.255 56 N C -1.209 174.290 175.510 -0.018 0.000 1.110 56 N CA -0.208 52.826 53.050 -0.026 0.000 0.949 56 N CB 0.579 39.063 38.487 -0.006 0.000 1.110 56 N HN 0.552 nan 8.380 nan 0.000 0.490 57 S N 1.357 117.052 115.700 -0.009 0.000 2.541 57 S HA 0.326 4.796 4.470 0.000 0.000 0.280 57 S C -0.173 174.439 174.600 0.020 0.000 1.112 57 S CA -1.075 57.129 58.200 0.006 0.000 0.925 57 S CB 1.471 64.672 63.200 0.002 0.000 1.067 57 S HN 0.643 nan 8.310 nan 0.000 0.479 58 T N 0.802 115.377 114.554 0.035 0.000 2.813 58 T HA 0.209 4.560 4.350 0.000 0.000 0.297 58 T C 1.112 175.844 174.700 0.053 0.000 1.036 58 T CA -0.364 61.764 62.100 0.047 0.000 1.044 58 T CB 0.163 69.070 68.868 0.064 0.000 0.993 58 T HN 0.428 nan 8.240 nan 0.000 0.535 59 N N 0.700 119.432 118.700 0.053 0.000 2.018 59 N HA -0.198 4.542 4.740 0.000 0.000 0.196 59 N C 1.637 177.178 175.510 0.053 0.000 1.043 59 N CA 2.072 55.148 53.050 0.043 0.000 0.856 59 N CB -1.167 37.345 38.487 0.042 0.000 1.042 59 N HN 0.928 nan 8.380 nan 0.000 0.423 60 H N 0.299 119.369 119.070 -0.001 0.000 2.394 60 H HA -0.073 4.484 4.556 0.001 0.000 0.297 60 H C 1.798 177.122 175.328 -0.006 0.000 1.113 60 H CA 2.168 58.213 56.048 -0.004 0.000 1.277 60 H CB -0.183 29.578 29.762 -0.002 0.000 1.370 60 H HN 0.299 nan 8.280 nan 0.000 0.506 61 A N 0.254 123.142 122.820 0.113 0.000 1.933 61 A HA -0.097 4.223 4.320 0.000 0.000 0.218 61 A C 2.503 180.075 177.584 -0.021 0.000 1.175 61 A CA 1.548 53.620 52.037 0.059 0.000 0.628 61 A CB -0.656 18.382 19.000 0.063 0.000 0.814 61 A HN 0.517 nan 8.150 nan 0.000 0.444 62 I N -0.662 119.897 120.570 -0.019 0.000 2.163 62 I HA -0.205 3.966 4.170 0.000 0.000 0.240 62 I C 2.380 178.450 176.117 -0.077 0.000 1.081 62 I CA 1.096 62.382 61.300 -0.024 0.000 1.353 62 I CB -0.337 37.662 38.000 -0.002 0.000 1.054 62 I HN 0.145 nan 8.210 nan 0.000 0.407 63 V N 0.421 120.263 119.914 -0.120 0.000 2.282 63 V HA -0.376 3.744 4.120 0.000 0.000 0.249 63 V C 2.463 178.430 176.094 -0.211 0.000 1.057 63 V CA 2.279 64.477 62.300 -0.170 0.000 1.032 63 V CB -0.714 30.976 31.823 -0.221 0.000 0.645 63 V HN 0.529 nan 8.190 nan 0.000 0.447 64 Q N -0.764 118.879 119.800 -0.261 0.000 2.167 64 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 64 Q C 2.235 178.149 176.000 -0.144 0.000 0.970 64 Q CA 1.878 57.555 55.803 -0.211 0.000 0.855 64 Q CB -0.087 28.545 28.738 -0.176 0.000 0.911 64 Q HN 0.700 nan 8.270 nan 0.000 0.438 65 T N 1.166 115.647 114.554 -0.122 0.000 2.684 65 T HA -0.166 4.184 4.350 0.000 0.000 0.267 65 T C 1.740 176.267 174.700 -0.288 0.000 1.036 65 T CA 1.244 63.266 62.100 -0.130 0.000 1.148 65 T CB -0.219 68.624 68.868 -0.041 0.000 0.863 65 T HN 0.212 nan 8.240 nan 0.000 0.436 66 L N 0.627 121.673 121.223 -0.294 0.000 2.042 66 L HA -0.097 4.243 4.340 0.000 0.000 0.210 66 L C 2.632 179.319 176.870 -0.304 0.000 1.076 66 L CA 0.995 55.601 54.840 -0.390 0.000 0.749 66 L CB -0.563 41.359 42.059 -0.229 0.000 0.893 66 L HN 0.129 nan 8.230 nan 0.000 0.432 67 V N 0.027 119.816 119.914 -0.207 0.000 2.407 67 V HA -0.299 3.821 4.120 0.000 0.000 0.248 67 V C 2.293 178.298 176.094 -0.147 0.000 1.055 67 V CA 1.999 64.207 62.300 -0.154 0.000 1.049 67 V CB -0.809 30.941 31.823 -0.121 0.000 0.662 67 V HN 0.625 nan 8.190 nan 0.000 0.455 68 N N 0.762 119.366 118.700 -0.159 0.000 2.309 68 N HA -0.171 4.570 4.740 0.000 0.000 0.182 68 N C 1.986 177.411 175.510 -0.142 0.000 1.018 68 N CA 1.697 54.674 53.050 -0.122 0.000 0.876 68 N CB 0.055 38.480 38.487 -0.102 0.000 0.972 68 N HN 0.608 nan 8.380 nan 0.000 0.434 69 S N -0.028 115.521 115.700 -0.252 0.000 2.453 69 S HA -0.062 4.409 4.470 0.000 0.000 0.231 69 S C 1.964 176.480 174.600 -0.140 0.000 1.005 69 S CA 1.113 59.152 58.200 -0.268 0.000 0.949 69 S CB -0.148 62.658 63.200 -0.658 0.000 0.774 69 S HN 0.279 nan 8.310 nan 0.000 0.510 70 V N -1.146 118.692 119.914 -0.128 0.000 3.572 70 V HA 0.430 4.550 4.120 0.000 0.000 0.260 70 V C 0.347 176.409 176.094 -0.053 0.000 1.324 70 V CA 0.261 62.517 62.300 -0.072 0.000 1.068 70 V CB -0.676 31.106 31.823 -0.068 0.000 0.837 70 V HN 0.532 nan 8.190 nan 0.000 0.450 71 N N 1.218 119.881 118.700 -0.061 0.000 2.696 71 N HA 0.228 4.968 4.740 0.000 0.000 0.246 71 N C 0.739 176.227 175.510 -0.037 0.000 1.057 71 N CA 0.524 53.548 53.050 -0.042 0.000 0.867 71 N CB 1.329 39.792 38.487 -0.040 0.000 1.141 71 N HN 0.437 nan 8.380 nan 0.000 0.517 72 S N 2.353 118.037 115.700 -0.026 0.000 2.650 72 S HA 0.079 4.549 4.470 0.000 0.000 0.219 72 S C 1.053 175.645 174.600 -0.013 0.000 0.960 72 S CA -0.012 58.175 58.200 -0.021 0.000 0.925 72 S CB 0.049 63.242 63.200 -0.012 0.000 0.775 72 S HN 0.415 nan 8.310 nan 0.000 0.525 73 K N 1.153 121.545 120.400 -0.013 0.000 2.487 73 K HA 0.296 4.616 4.320 0.000 0.000 0.192 73 K C 0.060 176.656 176.600 -0.007 0.000 1.027 73 K CA 0.067 56.349 56.287 -0.007 0.000 1.054 73 K CB -0.024 32.473 32.500 -0.005 0.000 0.824 73 K HN 0.448 nan 8.250 nan 0.000 0.510 74 I N 4.157 124.718 120.570 -0.015 0.000 2.330 74 I HA 0.197 4.367 4.170 0.000 0.000 0.289 74 I C -2.271 173.837 176.117 -0.015 0.000 1.001 74 I CA -2.914 58.378 61.300 -0.014 0.000 1.193 74 I CB 1.206 39.189 38.000 -0.027 0.000 1.345 74 I HN -0.212 nan 8.210 nan 0.000 0.461 75 P HA 0.127 nan 4.420 nan 0.000 0.272 75 P C -0.265 177.032 177.300 -0.004 0.000 1.230 75 P CA -0.418 62.683 63.100 0.002 0.000 0.788 75 P CB 0.907 32.614 31.700 0.013 0.000 0.949 76 K N 0.617 121.015 120.400 -0.003 0.000 2.187 76 K HA 0.349 4.670 4.320 0.000 0.000 0.247 76 K C 0.669 177.275 176.600 0.009 0.000 1.019 76 K CA -0.283 56.002 56.287 -0.004 0.000 0.893 76 K CB 0.109 32.611 32.500 0.004 0.000 1.025 76 K HN 0.535 nan 8.250 nan 0.000 0.500 77 A N 0.707 123.534 122.820 0.012 0.000 2.406 77 A HA 0.071 4.391 4.320 0.000 0.000 0.243 77 A C -0.020 177.577 177.584 0.020 0.000 1.082 77 A CA -0.395 51.659 52.037 0.028 0.000 0.786 77 A CB 0.301 19.321 19.000 0.032 0.000 1.029 77 A HN 0.752 nan 8.150 nan 0.000 0.495 78 C N 0.779 120.095 119.300 0.028 0.000 2.370 78 C HA 0.515 4.975 4.460 0.000 0.000 0.354 78 C C 0.633 175.635 174.990 0.020 0.000 1.218 78 C CA -0.632 58.399 59.018 0.022 0.000 2.154 78 C CB 0.070 27.831 27.740 0.033 0.000 2.391 78 C HN 0.897 nan 8.230 nan 0.000 0.540 79 c N 7.244 125.851 118.600 0.011 0.000 2.281 79 c HA 0.706 5.276 4.570 0.000 0.000 0.336 79 c C 0.058 174.179 174.090 0.050 0.000 1.217 79 c CA -0.117 56.222 56.329 0.017 0.000 1.730 79 c CB -2.021 40.482 42.510 -0.011 0.000 2.338 79 c HN 0.797 nan 8.230 nan 0.000 0.521 80 V N 4.007 123.953 119.914 0.053 0.000 3.160 80 V HA 0.763 4.884 4.120 0.000 0.000 0.310 80 V C -2.878 173.257 176.094 0.069 0.000 1.181 80 V CA -2.581 59.761 62.300 0.071 0.000 1.047 80 V CB 1.447 33.307 31.823 0.062 0.000 1.068 80 V HN 0.556 nan 8.190 nan 0.000 0.441 81 P HA 0.366 nan 4.420 nan 0.000 0.268 81 P C -0.004 177.332 177.300 0.061 0.000 1.205 81 P CA 0.416 63.562 63.100 0.077 0.000 0.771 81 P CB 0.963 32.720 31.700 0.095 0.000 0.858 82 T N 0.312 114.898 114.554 0.053 0.000 3.010 82 T HA 0.131 4.482 4.350 0.000 0.000 0.253 82 T C -0.375 174.350 174.700 0.042 0.000 0.939 82 T CA 0.300 62.426 62.100 0.042 0.000 0.910 82 T CB 0.216 69.105 68.868 0.034 0.000 1.226 82 T HN 0.353 nan 8.240 nan 0.000 0.508 83 E N 0.783 121.011 120.200 0.047 0.000 2.246 83 E HA 0.675 5.025 4.350 0.000 0.000 0.266 83 E C -1.505 175.132 176.600 0.062 0.000 0.880 83 E CA -0.295 56.134 56.400 0.049 0.000 0.762 83 E CB 2.322 32.047 29.700 0.041 0.000 1.180 83 E HN 0.157 nan 8.360 nan 0.000 0.416 84 L N 1.124 122.387 121.223 0.068 0.000 2.279 84 L HA 0.768 5.108 4.340 0.000 0.000 0.262 84 L C -0.222 176.698 176.870 0.084 0.000 1.019 84 L CA -0.733 54.159 54.840 0.087 0.000 0.823 84 L CB 1.964 44.081 42.059 0.097 0.000 1.358 84 L HN 0.624 nan 8.230 nan 0.000 0.432 85 S N -0.256 115.505 115.700 0.101 0.000 2.661 85 S HA 0.924 5.394 4.470 0.000 0.000 0.285 85 S C -0.750 173.913 174.600 0.104 0.000 1.138 85 S CA -0.641 57.614 58.200 0.092 0.000 0.855 85 S CB 1.759 65.012 63.200 0.088 0.000 1.136 85 S HN 0.781 nan 8.310 nan 0.000 0.484 86 A N 0.917 123.789 122.820 0.085 0.000 2.279 86 A HA 0.854 5.174 4.320 0.000 0.000 0.303 86 A C 0.085 177.715 177.584 0.077 0.000 1.108 86 A CA -0.921 51.166 52.037 0.084 0.000 0.830 86 A CB -0.054 18.983 19.000 0.062 0.000 1.106 86 A HN 1.452 nan 8.150 nan 0.000 0.493 87 I N -2.205 118.406 120.570 0.068 0.000 3.074 87 I HA 0.680 4.850 4.170 0.000 0.000 0.310 87 I C -0.461 175.709 176.117 0.089 0.000 1.153 87 I CA -0.664 60.662 61.300 0.044 0.000 0.993 87 I CB 2.276 40.244 38.000 -0.053 0.000 1.237 87 I HN 0.368 nan 8.210 nan 0.000 0.443 88 S N 4.537 120.282 115.700 0.075 0.000 2.554 88 S HA 0.692 5.162 4.470 0.000 0.000 0.278 88 S C -0.324 174.334 174.600 0.096 0.000 1.242 88 S CA -0.653 57.606 58.200 0.099 0.000 1.051 88 S CB 1.012 64.248 63.200 0.061 0.000 0.986 88 S HN 0.507 nan 8.310 nan 0.000 0.502 89 M N 2.421 122.118 119.600 0.161 0.000 2.572 89 M HA 0.481 4.961 4.480 0.000 0.000 0.299 89 M C -1.582 174.762 176.300 0.074 0.000 1.205 89 M CA -0.843 54.487 55.300 0.050 0.000 0.876 89 M CB 1.960 34.471 32.600 -0.149 0.000 1.728 89 M HN 0.401 nan 8.290 nan 0.000 0.458 90 L N 4.047 125.270 121.223 -0.001 0.000 2.295 90 L HA 0.602 4.942 4.340 0.000 0.000 0.281 90 L C -0.859 176.003 176.870 -0.014 0.000 1.018 90 L CA -0.258 54.590 54.840 0.014 0.000 0.841 90 L CB 1.037 43.101 42.059 0.008 0.000 1.218 90 L HN 0.756 nan 8.230 nan 0.000 0.424 91 M N 4.059 123.688 119.600 0.048 0.000 2.724 91 M HA 0.693 5.173 4.480 0.000 0.000 0.310 91 M C -1.486 174.882 176.300 0.114 0.000 1.217 91 M CA -0.505 54.852 55.300 0.095 0.000 0.894 91 M CB 1.416 34.181 32.600 0.275 0.000 1.719 91 M HN 0.230 nan 8.290 nan 0.000 0.479 92 L N 2.821 124.139 121.223 0.157 0.000 2.265 92 L HA 0.442 4.782 4.340 0.000 0.000 0.289 92 L C -0.401 176.519 176.870 0.083 0.000 1.033 92 L CA -0.378 54.526 54.840 0.107 0.000 0.814 92 L CB 0.657 42.775 42.059 0.098 0.000 1.203 92 L HN 0.868 nan 8.230 nan 0.000 0.423 93 D N 1.189 121.612 120.400 0.040 0.000 2.380 93 D HA -0.000 4.640 4.640 0.000 0.000 0.254 93 D C 1.005 177.294 176.300 -0.017 0.000 1.288 93 D CA -0.437 53.563 54.000 0.000 0.000 1.008 93 D CB 0.573 41.370 40.800 -0.005 0.000 1.099 93 D HN 0.410 nan 8.370 nan 0.000 0.537 94 E N -0.488 119.688 120.200 -0.039 0.000 2.240 94 E HA -0.280 4.071 4.350 0.000 0.000 0.236 94 E C 0.476 177.064 176.600 -0.021 0.000 1.085 94 E CA 2.521 58.898 56.400 -0.039 0.000 0.979 94 E CB -0.356 29.322 29.700 -0.037 0.000 0.845 94 E HN 0.678 nan 8.360 nan 0.000 0.483 95 N N -0.286 118.407 118.700 -0.012 0.000 2.660 95 N HA 0.089 4.829 4.740 0.000 0.000 0.316 95 N C -0.948 174.565 175.510 0.004 0.000 1.774 95 N CA 0.122 53.169 53.050 -0.004 0.000 0.946 95 N CB 0.969 39.453 38.487 -0.006 0.000 1.322 95 N HN 0.004 nan 8.380 nan 0.000 0.492 96 E N -1.215 118.991 120.200 0.012 0.000 3.898 96 E HA -0.195 4.156 4.350 0.000 0.000 0.328 96 E C -0.708 175.903 176.600 0.019 0.000 0.770 96 E CA 0.574 56.986 56.400 0.019 0.000 1.267 96 E CB -1.885 27.825 29.700 0.017 0.000 1.646 96 E HN 0.601 nan 8.360 nan 0.000 0.420 97 K N 1.245 121.654 120.400 0.015 0.000 2.284 97 K HA 0.363 4.683 4.320 0.000 0.000 0.287 97 K C 0.128 176.741 176.600 0.021 0.000 1.081 97 K CA -0.341 55.954 56.287 0.014 0.000 0.910 97 K CB 1.260 33.764 32.500 0.007 0.000 1.088 97 K HN -0.143 nan 8.250 nan 0.000 0.478 98 V N 4.768 124.695 119.914 0.021 0.000 2.493 98 V HA 0.005 4.125 4.120 0.000 0.000 0.292 98 V C 0.005 176.112 176.094 0.022 0.000 1.016 98 V CA 0.133 62.448 62.300 0.025 0.000 1.097 98 V CB 0.759 32.594 31.823 0.020 0.000 0.947 98 V HN 0.482 nan 8.190 nan 0.000 0.479 99 V N 7.465 127.397 119.914 0.030 0.000 2.841 99 V HA 0.699 4.819 4.120 0.000 0.000 0.310 99 V C -1.133 174.980 176.094 0.033 0.000 1.090 99 V CA -0.908 61.406 62.300 0.023 0.000 0.930 99 V CB 2.162 33.994 31.823 0.015 0.000 1.014 99 V HN 0.741 nan 8.190 nan 0.000 0.425 100 L N 6.359 127.593 121.223 0.018 0.000 2.296 100 L HA 0.712 5.052 4.340 0.000 0.000 0.286 100 L C -0.398 176.469 176.870 -0.006 0.000 1.023 100 L CA 0.277 55.131 54.840 0.022 0.000 0.812 100 L CB 1.137 43.206 42.059 0.016 0.000 1.223 100 L HN 0.781 nan 8.230 nan 0.000 0.421 101 K N 3.910 124.307 120.400 -0.005 0.000 2.435 101 K HA 0.522 4.842 4.320 0.000 0.000 0.251 101 K C -1.274 175.225 176.600 -0.168 0.000 0.954 101 K CA -0.966 55.231 56.287 -0.150 0.000 0.820 101 K CB 1.765 34.079 32.500 -0.310 0.000 1.292 101 K HN 0.520 nan 8.250 nan 0.000 0.436 102 N N 1.683 120.239 118.700 -0.241 0.000 2.438 102 N HA 0.243 4.983 4.740 0.000 0.000 0.282 102 N C -1.205 174.117 175.510 -0.314 0.000 1.037 102 N CA -0.276 52.685 53.050 -0.149 0.000 0.942 102 N CB 0.845 39.287 38.487 -0.075 0.000 1.136 102 N HN 0.419 nan 8.380 nan 0.000 0.481 103 Y N 1.288 121.575 120.300 -0.021 0.000 2.402 103 Y HA 0.151 4.702 4.550 0.000 0.000 0.332 103 Y C 0.720 176.622 175.900 0.003 0.000 0.960 103 Y CA -0.791 57.300 58.100 -0.015 0.000 1.228 103 Y CB 0.822 39.262 38.460 -0.033 0.000 1.120 103 Y HN 0.223 nan 8.280 nan 0.000 0.491 104 Q N 1.952 121.808 119.800 0.095 0.000 2.540 104 Q HA -0.039 4.301 4.340 0.000 0.000 0.256 104 Q C 0.175 176.247 176.000 0.120 0.000 1.084 104 Q CA 0.434 56.287 55.803 0.084 0.000 0.956 104 Q CB 0.259 29.027 28.738 0.050 0.000 1.303 104 Q HN 0.693 nan 8.270 nan 0.000 0.509 105 D N 0.588 121.051 120.400 0.105 0.000 2.740 105 D HA -0.212 4.428 4.640 0.000 0.000 0.231 105 D C 0.413 176.806 176.300 0.155 0.000 1.194 105 D CA 0.571 54.642 54.000 0.119 0.000 0.673 105 D CB -0.228 40.636 40.800 0.107 0.000 0.995 105 D HN 0.430 nan 8.370 nan 0.000 0.411 106 M N -0.986 118.716 119.600 0.171 0.000 2.538 106 M HA 0.077 4.557 4.480 0.000 0.000 0.259 106 M C 0.554 177.068 176.300 0.356 0.000 1.217 106 M CA 0.415 55.851 55.300 0.226 0.000 1.131 106 M CB 1.020 33.677 32.600 0.095 0.000 1.382 106 M HN -0.132 nan 8.290 nan 0.000 0.520 107 V N 1.712 121.797 119.914 0.284 0.000 2.378 107 V HA 0.292 4.412 4.120 0.000 0.000 0.288 107 V C -0.106 176.097 176.094 0.183 0.000 1.016 107 V CA -0.837 61.637 62.300 0.290 0.000 0.840 107 V CB 2.352 34.346 31.823 0.286 0.000 0.994 107 V HN -0.096 nan 8.190 nan 0.000 0.431 108 V N 4.875 124.884 119.914 0.159 0.000 2.479 108 V HA 0.116 4.237 4.120 0.000 0.000 0.281 108 V C 1.028 177.178 176.094 0.093 0.000 1.031 108 V CA 0.373 62.745 62.300 0.119 0.000 1.038 108 V CB 1.141 33.034 31.823 0.117 0.000 0.981 108 V HN 0.996 nan 8.190 nan 0.000 0.478 109 E N 3.178 123.424 120.200 0.077 0.000 2.206 109 E HA 0.288 4.638 4.350 0.000 0.000 0.195 109 E C 0.735 177.359 176.600 0.040 0.000 0.935 109 E CA 0.940 57.375 56.400 0.059 0.000 0.875 109 E CB 0.698 30.433 29.700 0.059 0.000 0.841 109 E HN 0.825 nan 8.360 nan 0.000 0.477 110 G N -1.412 107.412 108.800 0.041 0.000 2.704 110 G HA2 0.492 4.453 3.960 0.000 0.000 0.293 110 G HA3 0.492 4.453 3.960 0.000 0.000 0.293 110 G C -0.976 173.945 174.900 0.034 0.000 1.421 110 G CA -0.566 44.552 45.100 0.030 0.000 0.870 110 G HN 0.131 nan 8.290 nan 0.000 0.492 111 c N -0.708 117.908 118.600 0.026 0.000 2.505 111 c HA 1.091 5.661 4.570 0.000 0.000 0.358 111 c C 0.850 174.952 174.090 0.021 0.000 1.226 111 c CA 0.299 56.645 56.329 0.029 0.000 1.900 111 c CB 1.350 43.876 42.510 0.025 0.000 2.306 111 c HN 1.281 nan 8.230 nan 0.000 0.512 112 G N -0.690 108.122 108.800 0.020 0.000 2.559 112 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 112 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 112 G C -1.793 173.112 174.900 0.009 0.000 1.424 112 G CA -0.302 44.803 45.100 0.007 0.000 0.786 112 G HN 0.806 nan 8.290 nan 0.000 0.485 113 c N 0.863 119.464 118.600 0.001 0.000 2.295 113 c HA 0.908 5.478 4.570 0.000 0.000 0.331 113 c C 0.293 174.399 174.090 0.026 0.000 1.280 113 c CA -0.806 55.529 56.329 0.009 0.000 1.746 113 c CB 0.321 42.830 42.510 -0.002 0.000 2.328 113 c HN 0.638 nan 8.230 nan 0.000 0.521 114 R N 0.000 120.522 120.500 0.036 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.128 56.100 0.047 0.000 0.921 114 R CB 0.000 30.320 30.300 0.034 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535