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 1kra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 I N 6.548 127.121 120.570 0.005 0.000 2.439 2 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 2 I C -2.158 173.955 176.117 -0.006 0.000 1.023 2 I CA -1.731 59.565 61.300 -0.006 0.000 1.100 2 I CB 2.334 40.325 38.000 -0.016 0.000 1.238 2 I HN 0.422 nan 8.210 nan 0.000 0.445 3 P HA -0.018 nan 4.420 nan 0.000 0.260 3 P C 0.888 178.181 177.300 -0.012 0.000 1.172 3 P CA 0.782 63.879 63.100 -0.005 0.000 0.760 3 P CB 0.419 32.114 31.700 -0.008 0.000 0.773 4 G N 1.995 110.800 108.800 0.008 0.000 2.233 4 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.270 4 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.270 4 G C 0.170 175.071 174.900 0.001 0.000 1.011 4 G CA 0.369 45.480 45.100 0.019 0.000 0.762 4 G HN 0.726 nan 8.290 nan 0.000 0.511 5 E N -0.253 119.949 120.200 0.003 0.000 2.398 5 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 5 E C -0.325 176.360 176.600 0.141 0.000 1.046 5 E CA -0.660 55.732 56.400 -0.014 0.000 0.908 5 E CB 0.749 30.454 29.700 0.007 0.000 0.963 5 E HN 0.249 nan 8.360 nan 0.000 0.431 6 Y N 0.729 121.050 120.300 0.035 0.000 2.307 6 Y HA 0.244 4.794 4.550 -0.000 0.000 0.324 6 Y C -0.156 175.787 175.900 0.071 0.000 1.238 6 Y CA -0.889 57.240 58.100 0.049 0.000 1.280 6 Y CB 0.960 39.435 38.460 0.025 0.000 1.248 6 Y HN 0.700 nan 8.280 nan 0.000 0.508 7 H N 0.763 119.936 119.070 0.172 0.000 2.716 7 H HA 0.561 5.117 4.556 -0.000 0.000 0.260 7 H C -1.738 173.625 175.328 0.059 0.000 1.280 7 H CA -0.413 55.689 56.048 0.089 0.000 1.506 7 H CB 0.108 29.904 29.762 0.057 0.000 1.514 7 H HN 0.378 nan 8.280 nan 0.000 0.502 8 V N 5.409 125.332 119.914 0.015 0.000 2.461 8 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 8 V C 0.270 176.357 176.094 -0.012 0.000 1.047 8 V CA -0.668 61.642 62.300 0.017 0.000 0.955 8 V CB 0.726 32.559 31.823 0.017 0.000 0.988 8 V HN 0.727 nan 8.190 nan 0.000 0.471 9 K N 7.004 127.429 120.400 0.041 0.000 2.350 9 K HA 0.419 4.739 4.320 -0.000 0.000 0.279 9 K C -2.154 174.449 176.600 0.006 0.000 1.027 9 K CA -1.076 55.235 56.287 0.039 0.000 0.969 9 K CB 0.517 33.052 32.500 0.059 0.000 0.954 9 K HN 0.501 nan 8.250 nan 0.000 0.474 10 P HA 0.258 nan 4.420 nan 0.000 0.271 10 P C 0.092 177.393 177.300 0.001 0.000 1.233 10 P CA 0.022 63.118 63.100 -0.006 0.000 0.789 10 P CB 0.787 32.482 31.700 -0.009 0.000 0.951 11 G N -0.003 108.796 108.800 -0.001 0.000 2.334 11 G HA2 0.110 4.070 3.960 -0.000 0.000 0.315 11 G HA3 0.110 4.070 3.960 -0.000 0.000 0.315 11 G C -1.883 173.016 174.900 -0.001 0.000 1.284 11 G CA -0.760 44.340 45.100 0.000 0.000 0.985 11 G HN 0.621 nan 8.290 nan 0.000 0.504 12 Q N -1.174 118.626 119.800 -0.000 0.000 2.496 12 Q HA 0.756 5.095 4.340 -0.000 0.000 0.286 12 Q C -0.648 175.352 176.000 -0.000 0.000 1.103 12 Q CA -1.037 54.766 55.803 -0.001 0.000 0.813 12 Q CB 2.552 31.289 28.738 -0.002 0.000 1.444 12 Q HN 0.504 nan 8.270 nan 0.000 0.443 13 I N 1.144 121.715 120.570 0.001 0.000 2.466 13 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 13 I C -0.745 175.373 176.117 0.002 0.000 1.026 13 I CA -0.708 60.593 61.300 0.002 0.000 1.078 13 I CB 1.644 39.646 38.000 0.003 0.000 1.249 13 I HN 0.629 nan 8.210 nan 0.000 0.429 14 A N 7.961 130.783 122.820 0.002 0.000 2.276 14 A HA 0.709 5.029 4.320 -0.000 0.000 0.300 14 A C -0.365 177.222 177.584 0.005 0.000 1.235 14 A CA -0.360 51.678 52.037 0.002 0.000 0.867 14 A CB 0.367 19.368 19.000 0.001 0.000 1.137 14 A HN 0.689 nan 8.150 nan 0.000 0.527 15 L N 1.944 123.170 121.223 0.005 0.000 2.334 15 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 15 L C 0.316 177.190 176.870 0.007 0.000 1.036 15 L CA -0.716 54.131 54.840 0.011 0.000 0.807 15 L CB 0.821 42.888 42.059 0.014 0.000 1.231 15 L HN 0.933 nan 8.230 nan 0.000 0.438 16 N N -0.397 118.312 118.700 0.015 0.000 2.714 16 N HA -0.189 4.551 4.740 -0.000 0.000 0.252 16 N C -0.201 175.311 175.510 0.004 0.000 1.014 16 N CA 0.770 53.826 53.050 0.010 0.000 0.735 16 N CB -1.197 37.289 38.487 -0.002 0.000 0.924 16 N HN 0.876 nan 8.380 nan 0.000 0.540 17 T N -3.050 111.508 114.554 0.006 0.000 2.930 17 T HA 0.439 4.789 4.350 -0.000 0.000 0.306 17 T C 1.568 176.270 174.700 0.003 0.000 1.045 17 T CA 0.167 62.269 62.100 0.003 0.000 1.134 17 T CB 1.684 70.554 68.868 0.004 0.000 0.961 17 T HN 0.848 nan 8.240 nan 0.000 0.545 18 G N 2.567 111.368 108.800 0.002 0.000 2.195 18 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 18 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 18 G C 0.169 175.070 174.900 0.001 0.000 0.984 18 G CA 0.049 45.151 45.100 0.003 0.000 0.633 18 G HN 0.945 nan 8.290 nan 0.000 0.525 19 R N 0.455 120.954 120.500 -0.001 0.000 2.643 19 R HA 0.736 5.076 4.340 -0.000 0.000 0.272 19 R C 0.646 176.948 176.300 0.003 0.000 0.995 19 R CA -0.091 56.004 56.100 -0.009 0.000 1.032 19 R CB 1.167 31.454 30.300 -0.023 0.000 1.126 19 R HN 0.525 nan 8.270 nan 0.000 0.505 20 A N 1.249 124.070 122.820 0.002 0.000 2.488 20 A HA 0.297 4.617 4.320 -0.000 0.000 0.249 20 A C 0.121 177.790 177.584 0.141 0.000 1.083 20 A CA 0.093 52.166 52.037 0.061 0.000 0.768 20 A CB -0.051 18.993 19.000 0.072 0.000 1.017 20 A HN 0.753 nan 8.150 nan 0.000 0.496 21 T N -1.479 113.166 114.554 0.153 0.000 2.887 21 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 21 T C -0.382 174.356 174.700 0.065 0.000 1.087 21 T CA -0.219 61.976 62.100 0.157 0.000 1.009 21 T CB 1.035 69.927 68.868 0.041 0.000 1.203 21 T HN 2.045 nan 8.240 nan 0.000 0.518 22 C N 0.291 119.544 119.300 -0.078 0.000 3.181 22 C HA 0.770 5.230 4.460 -0.000 0.000 0.362 22 C C -0.784 174.086 174.990 -0.200 0.000 1.125 22 C CA -1.110 57.801 59.018 -0.178 0.000 1.265 22 C CB 0.853 28.398 27.740 -0.324 0.000 1.632 22 C HN 1.200 nan 8.230 nan 0.000 0.525 23 R N 1.914 122.327 120.500 -0.144 0.000 2.457 23 R HA 0.871 5.211 4.340 -0.000 0.000 0.284 23 R C -1.030 175.196 176.300 -0.125 0.000 1.024 23 R CA -0.585 55.436 56.100 -0.132 0.000 1.025 23 R CB 1.738 31.987 30.300 -0.085 0.000 1.063 23 R HN 0.677 nan 8.270 nan 0.000 0.493 24 V N 2.003 121.845 119.914 -0.121 0.000 2.851 24 V HA 0.177 4.297 4.120 -0.000 0.000 0.307 24 V C -0.461 175.615 176.094 -0.031 0.000 1.129 24 V CA -0.963 61.297 62.300 -0.068 0.000 0.932 24 V CB 2.463 34.234 31.823 -0.087 0.000 1.024 24 V HN 0.460 nan 8.190 nan 0.000 0.426 25 V N 4.805 124.736 119.914 0.028 0.000 2.461 25 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 25 V C -0.061 176.095 176.094 0.102 0.000 1.047 25 V CA -0.256 62.079 62.300 0.058 0.000 0.955 25 V CB 1.556 33.415 31.823 0.061 0.000 0.988 25 V HN 0.604 nan 8.190 nan 0.000 0.471 26 V N 4.744 124.726 119.914 0.114 0.000 2.555 26 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 26 V C -0.217 175.958 176.094 0.135 0.000 1.038 26 V CA -0.612 61.750 62.300 0.103 0.000 0.887 26 V CB 1.919 33.744 31.823 0.004 0.000 0.991 26 V HN 0.965 nan 8.190 nan 0.000 0.434 27 E N 3.263 123.537 120.200 0.123 0.000 2.241 27 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 27 E C -0.871 175.846 176.600 0.195 0.000 0.882 27 E CA -0.719 55.794 56.400 0.187 0.000 0.769 27 E CB 1.243 31.119 29.700 0.292 0.000 1.185 27 E HN 0.657 nan 8.360 nan 0.000 0.415 28 N N 2.942 121.728 118.700 0.143 0.000 2.402 28 N HA 0.043 4.783 4.740 -0.000 0.000 0.252 28 N C -0.444 175.181 175.510 0.192 0.000 1.118 28 N CA 0.222 53.333 53.050 0.103 0.000 0.945 28 N CB 0.433 38.971 38.487 0.085 0.000 1.147 28 N HN 0.527 nan 8.380 nan 0.000 0.495 29 H N 0.833 119.889 119.070 -0.024 0.000 2.539 29 H HA 0.301 4.857 4.556 -0.000 0.000 0.269 29 H C 1.106 176.426 175.328 -0.013 0.000 0.980 29 H CA 0.096 56.136 56.048 -0.014 0.000 1.152 29 H CB 0.082 29.832 29.762 -0.019 0.000 1.407 29 H HN 0.532 nan 8.280 nan 0.000 0.564 30 G N 0.199 109.055 108.800 0.093 0.000 2.562 30 G HA2 0.083 4.043 3.960 -0.000 0.000 0.275 30 G HA3 0.083 4.043 3.960 -0.000 0.000 0.275 30 G C 0.520 175.441 174.900 0.034 0.000 1.196 30 G CA -0.181 44.948 45.100 0.048 0.000 0.908 30 G HN 0.370 nan 8.290 nan 0.000 0.524 31 D N -1.054 119.361 120.400 0.024 0.000 2.350 31 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 31 D C 0.830 177.142 176.300 0.020 0.000 1.031 31 D CA 0.178 54.189 54.000 0.018 0.000 0.861 31 D CB 0.497 41.305 40.800 0.013 0.000 0.926 31 D HN 0.266 nan 8.370 nan 0.000 0.520 32 R N 0.766 121.280 120.500 0.023 0.000 2.803 32 R HA 0.491 4.831 4.340 -0.000 0.000 0.276 32 R C -2.538 173.784 176.300 0.036 0.000 0.978 32 R CA -1.879 54.237 56.100 0.025 0.000 0.939 32 R CB 1.872 32.184 30.300 0.020 0.000 1.179 32 R HN -0.020 nan 8.270 nan 0.000 0.472 33 P HA 0.166 nan 4.420 nan 0.000 0.272 33 P C -0.731 176.609 177.300 0.067 0.000 1.223 33 P CA 0.134 63.273 63.100 0.065 0.000 0.784 33 P CB 0.905 32.639 31.700 0.057 0.000 0.923 34 I N 1.297 121.933 120.570 0.111 0.000 2.533 34 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 34 I C -0.033 176.209 176.117 0.208 0.000 1.056 34 I CA -0.649 60.713 61.300 0.102 0.000 1.057 34 I CB 2.478 40.496 38.000 0.031 0.000 1.240 34 I HN 0.309 nan 8.210 nan 0.000 0.423 35 Q N 5.414 125.294 119.800 0.133 0.000 2.290 35 Q HA 0.571 4.911 4.340 -0.000 0.000 0.269 35 Q C -1.833 174.234 176.000 0.111 0.000 1.016 35 Q CA -0.618 55.272 55.803 0.145 0.000 0.754 35 Q CB 2.338 31.121 28.738 0.075 0.000 1.247 35 Q HN 0.531 nan 8.270 nan 0.000 0.451 36 V N 2.730 122.759 119.914 0.192 0.000 2.481 36 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 36 V C 0.770 176.965 176.094 0.168 0.000 1.042 36 V CA -0.436 61.959 62.300 0.157 0.000 0.928 36 V CB 1.417 33.434 31.823 0.324 0.000 0.986 36 V HN 0.853 nan 8.190 nan 0.000 0.462 37 G N 1.664 110.572 108.800 0.181 0.000 2.504 37 G HA2 0.384 4.344 3.960 -0.000 0.000 0.288 37 G HA3 0.384 4.344 3.960 -0.000 0.000 0.288 37 G C 1.063 176.122 174.900 0.265 0.000 1.182 37 G CA 0.261 45.493 45.100 0.220 0.000 0.894 37 G HN 0.939 nan 8.290 nan 0.000 0.521 38 S N -0.534 115.317 115.700 0.250 0.000 2.419 38 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 38 S C 1.408 176.119 174.600 0.186 0.000 1.019 38 S CA 1.619 59.952 58.200 0.221 0.000 0.982 38 S CB -0.261 63.096 63.200 0.262 0.000 0.789 38 S HN 0.625 nan 8.310 nan 0.000 0.490 39 H N -1.323 117.912 119.070 0.275 0.000 2.784 39 H HA 0.396 4.952 4.556 -0.000 0.000 0.273 39 H C -0.497 175.128 175.328 0.495 0.000 1.112 39 H CA -0.915 55.352 56.048 0.366 0.000 1.162 39 H CB -0.102 29.856 29.762 0.326 0.000 1.586 39 H HN 0.499 nan 8.280 nan 0.000 0.548 40 Y N 2.094 122.634 120.300 0.399 0.000 2.425 40 Y HA -0.015 4.535 4.550 -0.000 0.000 0.331 40 Y C 0.795 176.782 175.900 0.145 0.000 1.157 40 Y CA -0.183 58.126 58.100 0.349 0.000 1.372 40 Y CB 0.228 38.862 38.460 0.291 0.000 1.253 40 Y HN 0.294 nan 8.280 nan 0.000 0.536 41 H N 7.545 126.131 119.070 -0.807 0.000 3.215 41 H HA -0.089 4.467 4.556 -0.000 0.000 0.253 41 H C 0.526 175.748 175.328 -0.177 0.000 1.102 41 H CA 0.071 55.798 56.048 -0.534 0.000 1.482 41 H CB 0.122 29.266 29.762 -1.030 0.000 1.542 41 H HN 0.953 nan 8.280 nan 0.000 0.498 42 F N 4.668 124.467 119.950 -0.252 0.000 2.120 42 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 42 F C 2.451 178.204 175.800 -0.079 0.000 1.095 42 F CA 1.769 59.710 58.000 -0.098 0.000 1.249 42 F CB -0.485 38.440 39.000 -0.124 0.000 0.995 42 F HN 0.745 nan 8.300 nan 0.000 0.480 43 A N -0.802 121.820 122.820 -0.329 0.000 2.186 43 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 43 A C 1.631 179.071 177.584 -0.240 0.000 1.159 43 A CA 1.762 53.645 52.037 -0.256 0.000 0.680 43 A CB -0.705 18.112 19.000 -0.305 0.000 0.787 43 A HN 0.590 nan 8.150 nan 0.000 0.467 44 E N -0.140 119.916 120.200 -0.240 0.000 2.651 44 E HA 0.200 4.550 4.350 -0.000 0.000 0.208 44 E C 0.138 176.883 176.600 0.243 0.000 0.997 44 E CA -0.192 56.223 56.400 0.025 0.000 1.020 44 E CB 0.543 30.310 29.700 0.112 0.000 1.052 44 E HN 0.543 nan 8.360 nan 0.000 0.465 45 V N -0.779 119.197 119.914 0.104 0.000 3.503 45 V HA 0.096 4.216 4.120 -0.000 0.000 0.300 45 V C 0.762 176.811 176.094 -0.074 0.000 1.099 45 V CA -1.103 61.167 62.300 -0.049 0.000 1.117 45 V CB 0.485 32.072 31.823 -0.394 0.000 1.122 45 V HN 0.136 nan 8.190 nan 0.000 0.476 46 N N 2.045 120.666 118.700 -0.132 0.000 2.294 46 N HA 0.008 4.748 4.740 -0.000 0.000 0.263 46 N C -1.687 173.764 175.510 -0.098 0.000 1.281 46 N CA -0.675 52.320 53.050 -0.091 0.000 0.846 46 N CB 0.947 39.372 38.487 -0.102 0.000 1.061 46 N HN 0.517 nan 8.380 nan 0.000 0.478 47 P HA -0.069 nan 4.420 nan 0.000 0.229 47 P C 0.484 177.720 177.300 -0.107 0.000 1.150 47 P CA 0.903 63.944 63.100 -0.097 0.000 0.765 47 P CB 0.150 31.809 31.700 -0.067 0.000 0.783 48 A N -1.090 121.680 122.820 -0.084 0.000 2.067 48 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 48 A C 1.032 178.565 177.584 -0.085 0.000 1.156 48 A CA 0.382 52.382 52.037 -0.062 0.000 0.683 48 A CB -0.817 18.167 19.000 -0.027 0.000 0.808 48 A HN 0.138 nan 8.150 nan 0.000 0.455 49 L N 0.996 122.144 121.223 -0.125 0.000 2.313 49 L HA 0.187 4.527 4.340 -0.000 0.000 0.282 49 L C 0.385 177.215 176.870 -0.068 0.000 1.092 49 L CA -0.150 54.613 54.840 -0.129 0.000 0.831 49 L CB 0.778 42.691 42.059 -0.244 0.000 1.159 49 L HN 0.189 nan 8.230 nan 0.000 0.442 50 K N 5.562 125.901 120.400 -0.102 0.000 2.234 50 K HA 0.570 4.890 4.320 -0.000 0.000 0.277 50 K C -1.082 175.559 176.600 0.069 0.000 1.038 50 K CA -0.383 55.788 56.287 -0.192 0.000 0.888 50 K CB 0.794 32.970 32.500 -0.541 0.000 1.091 50 K HN 0.435 nan 8.250 nan 0.000 0.467 51 F N -0.000 119.864 119.950 -0.142 0.000 2.858 51 F HA 0.218 4.745 4.527 -0.000 0.000 0.319 51 F C -1.173 174.587 175.800 -0.067 0.000 1.166 51 F CA -1.413 56.543 58.000 -0.073 0.000 0.899 51 F CB 0.564 39.551 39.000 -0.021 0.000 1.332 51 F HN 0.286 nan 8.300 nan 0.000 0.461 52 D N 1.960 122.420 120.400 0.100 0.000 2.398 52 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 52 D C 1.026 177.294 176.300 -0.054 0.000 1.287 52 D CA 0.077 54.068 54.000 -0.016 0.000 0.992 52 D CB 0.621 41.455 40.800 0.058 0.000 1.071 52 D HN 0.515 nan 8.370 nan 0.000 0.514 53 R N 2.650 122.925 120.500 -0.376 0.000 2.115 53 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 53 R C 1.822 178.083 176.300 -0.064 0.000 1.111 53 R CA 0.555 56.447 56.100 -0.347 0.000 0.976 53 R CB -0.251 29.782 30.300 -0.445 0.000 0.870 53 R HN 0.606 nan 8.270 nan 0.000 0.445 54 Q N 0.689 120.456 119.800 -0.054 0.000 2.135 54 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 54 Q C 2.082 178.102 176.000 0.035 0.000 0.981 54 Q CA 1.764 57.566 55.803 -0.002 0.000 0.856 54 Q CB 0.041 28.770 28.738 -0.014 0.000 0.902 54 Q HN 0.215 nan 8.270 nan 0.000 0.425 55 Q N -0.142 119.673 119.800 0.026 0.000 2.245 55 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 55 Q C 1.179 177.140 176.000 -0.064 0.000 0.955 55 Q CA 1.370 57.162 55.803 -0.018 0.000 0.870 55 Q CB -0.051 28.657 28.738 -0.050 0.000 0.945 55 Q HN 0.279 nan 8.270 nan 0.000 0.461 56 A N -0.212 122.647 122.820 0.065 0.000 2.302 56 A HA 0.578 4.898 4.320 -0.000 0.000 0.219 56 A C 0.689 178.427 177.584 0.257 0.000 1.243 56 A CA 0.307 52.417 52.037 0.121 0.000 0.856 56 A CB -0.574 18.650 19.000 0.373 0.000 0.893 56 A HN 0.388 nan 8.150 nan 0.000 0.491 57 A N -0.290 122.690 122.820 0.267 0.000 2.444 57 A HA 0.474 4.794 4.320 -0.000 0.000 0.273 57 A C 1.455 179.289 177.584 0.417 0.000 1.136 57 A CA 0.478 52.722 52.037 0.344 0.000 0.799 57 A CB -0.820 18.317 19.000 0.228 0.000 1.081 57 A HN 1.870 nan 8.150 nan 0.000 0.509 58 G N 1.056 110.151 108.800 0.492 0.000 2.132 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 58 G C -0.208 174.599 174.900 -0.155 0.000 0.989 58 G CA 0.522 45.759 45.100 0.228 0.000 0.676 58 G HN 0.762 nan 8.290 nan 0.000 0.522 59 Y N -0.008 120.194 120.300 -0.162 0.000 2.549 59 Y HA 0.799 5.349 4.550 -0.000 0.000 0.339 59 Y C 0.804 176.351 175.900 -0.588 0.000 1.053 59 Y CA -0.618 57.248 58.100 -0.389 0.000 1.105 59 Y CB 1.549 39.896 38.460 -0.188 0.000 1.258 59 Y HN 0.485 nan 8.280 nan 0.000 0.478 60 R N 0.450 120.692 120.500 -0.429 0.000 2.831 60 R HA 0.700 5.039 4.340 -0.000 0.000 0.266 60 R C -1.904 174.241 176.300 -0.257 0.000 1.051 60 R CA -1.097 54.799 56.100 -0.340 0.000 0.943 60 R CB 1.026 31.058 30.300 -0.446 0.000 1.228 60 R HN 0.556 nan 8.270 nan 0.000 0.467 61 L N 1.528 122.624 121.223 -0.212 0.000 2.453 61 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 61 L C 0.745 177.512 176.870 -0.172 0.000 1.182 61 L CA -0.154 54.545 54.840 -0.236 0.000 0.858 61 L CB 0.432 42.402 42.059 -0.149 0.000 1.120 61 L HN 0.682 nan 8.230 nan 0.000 0.474 62 N N 5.412 124.019 118.700 -0.155 0.000 3.259 62 N HA 0.151 4.891 4.740 -0.000 0.000 0.308 62 N C -0.725 174.741 175.510 -0.073 0.000 1.334 62 N CA -0.151 52.837 53.050 -0.103 0.000 1.202 62 N CB -0.053 38.384 38.487 -0.084 0.000 1.485 62 N HN 0.498 nan 8.380 nan 0.000 0.549 63 I N -2.171 118.364 120.570 -0.060 0.000 2.797 63 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 63 I C -2.444 173.682 176.117 0.015 0.000 1.033 63 I CA -2.586 58.699 61.300 -0.025 0.000 1.071 63 I CB 1.653 39.639 38.000 -0.023 0.000 1.255 63 I HN -0.103 nan 8.210 nan 0.000 0.445 64 P HA 0.025 nan 4.420 nan 0.000 0.264 64 P C -0.121 177.238 177.300 0.097 0.000 1.183 64 P CA 0.038 63.169 63.100 0.053 0.000 0.763 64 P CB 0.435 32.157 31.700 0.036 0.000 0.807 65 A N 2.943 125.850 122.820 0.145 0.000 2.587 65 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 65 A C 1.625 179.287 177.584 0.129 0.000 1.044 65 A CA 0.918 53.083 52.037 0.212 0.000 0.754 65 A CB -1.284 17.821 19.000 0.175 0.000 0.968 65 A HN 0.939 nan 8.150 nan 0.000 0.509 66 G N 1.245 110.131 108.800 0.143 0.000 2.253 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 66 G C 0.751 175.706 174.900 0.092 0.000 0.998 66 G CA 1.216 46.375 45.100 0.098 0.000 0.621 66 G HN 2.133 nan 8.290 nan 0.000 0.524 67 T N -1.519 113.089 114.554 0.090 0.000 2.814 67 T HA 0.884 5.234 4.350 -0.000 0.000 0.284 67 T C 0.207 174.948 174.700 0.069 0.000 0.998 67 T CA 0.666 62.803 62.100 0.063 0.000 0.935 67 T CB 2.084 70.975 68.868 0.039 0.000 1.167 67 T HN 1.967 nan 8.240 nan 0.000 0.545 68 A N -0.234 122.610 122.820 0.040 0.000 2.587 68 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 68 A C -1.194 176.383 177.584 -0.012 0.000 1.087 68 A CA -0.848 51.213 52.037 0.040 0.000 0.692 68 A CB 1.659 20.691 19.000 0.053 0.000 1.291 68 A HN 0.849 nan 8.150 nan 0.000 0.407 69 V N 1.359 121.260 119.914 -0.022 0.000 2.448 69 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 69 V C 0.235 176.196 176.094 -0.221 0.000 1.025 69 V CA -0.538 61.666 62.300 -0.161 0.000 0.859 69 V CB 1.496 33.194 31.823 -0.209 0.000 0.988 69 V HN 0.949 nan 8.190 nan 0.000 0.431 70 R N 3.650 123.966 120.500 -0.308 0.000 2.604 70 R HA 0.684 5.024 4.340 -0.000 0.000 0.287 70 R C -1.834 174.210 176.300 -0.426 0.000 0.970 70 R CA -0.431 55.543 56.100 -0.210 0.000 0.946 70 R CB 1.239 31.489 30.300 -0.083 0.000 1.127 70 R HN 0.510 nan 8.270 nan 0.000 0.473 71 F N 2.272 122.231 119.950 0.015 0.000 2.539 71 F HA 0.325 4.852 4.527 -0.000 0.000 0.328 71 F C 0.066 175.874 175.800 0.014 0.000 1.148 71 F CA -0.931 57.080 58.000 0.018 0.000 0.940 71 F CB 1.649 40.666 39.000 0.027 0.000 1.194 71 F HN 0.332 nan 8.300 nan 0.000 0.438 72 E N 2.951 123.245 120.200 0.157 0.000 2.371 72 E HA 0.260 4.610 4.350 -0.000 0.000 0.257 72 E C -2.425 174.237 176.600 0.103 0.000 1.134 72 E CA -2.027 54.432 56.400 0.099 0.000 0.919 72 E CB 0.418 30.150 29.700 0.053 0.000 1.025 72 E HN 0.201 nan 8.360 nan 0.000 0.438 73 P HA 0.011 nan 4.420 nan 0.000 0.264 73 P C 0.536 177.859 177.300 0.039 0.000 1.193 73 P CA 1.173 64.303 63.100 0.050 0.000 0.763 73 P CB 0.333 32.051 31.700 0.031 0.000 0.810 74 G N 1.655 110.473 108.800 0.030 0.000 2.179 74 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 74 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 74 G C 0.296 175.213 174.900 0.030 0.000 0.977 74 G CA -0.068 45.028 45.100 -0.006 0.000 0.641 74 G HN 0.640 nan 8.290 nan 0.000 0.533 75 Q N 0.363 120.215 119.800 0.087 0.000 2.352 75 Q HA 0.527 4.867 4.340 -0.000 0.000 0.260 75 Q C 0.047 176.143 176.000 0.160 0.000 0.976 75 Q CA 0.071 55.945 55.803 0.119 0.000 0.881 75 Q CB 0.407 29.238 28.738 0.156 0.000 1.235 75 Q HN 0.361 nan 8.270 nan 0.000 0.419 76 K N 2.756 123.234 120.400 0.129 0.000 2.345 76 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 76 K C -1.550 175.127 176.600 0.128 0.000 0.934 76 K CA -0.725 55.643 56.287 0.136 0.000 0.801 76 K CB 1.073 33.624 32.500 0.086 0.000 1.137 76 K HN 0.750 nan 8.250 nan 0.000 0.424 77 R N 1.316 121.913 120.500 0.161 0.000 2.634 77 R HA 0.240 4.580 4.340 -0.000 0.000 0.263 77 R C -1.666 174.691 176.300 0.095 0.000 1.060 77 R CA -1.024 55.137 56.100 0.102 0.000 0.898 77 R CB 1.186 31.522 30.300 0.060 0.000 1.253 77 R HN 0.498 nan 8.270 nan 0.000 0.461 78 E N 2.535 122.753 120.200 0.031 0.000 2.227 78 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 78 E C -0.550 176.027 176.600 -0.039 0.000 1.015 78 E CA -0.908 55.492 56.400 0.000 0.000 0.823 78 E CB 1.565 31.257 29.700 -0.014 0.000 1.081 78 E HN 0.504 nan 8.360 nan 0.000 0.396 79 V N 0.919 120.786 119.914 -0.079 0.000 3.046 79 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 79 V C -0.546 175.432 176.094 -0.193 0.000 1.104 79 V CA -0.939 61.273 62.300 -0.148 0.000 1.006 79 V CB 1.775 33.470 31.823 -0.213 0.000 1.058 79 V HN 0.798 nan 8.190 nan 0.000 0.440 80 E N 1.395 121.477 120.200 -0.197 0.000 2.171 80 E HA 0.590 4.940 4.350 -0.000 0.000 0.271 80 E C -1.753 174.710 176.600 -0.229 0.000 0.916 80 E CA -0.774 55.518 56.400 -0.181 0.000 0.774 80 E CB 1.768 31.398 29.700 -0.117 0.000 1.128 80 E HN 0.636 nan 8.360 nan 0.000 0.403 81 L N 3.348 124.440 121.223 -0.219 0.000 2.332 81 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 81 L C -0.586 176.320 176.870 0.060 0.000 1.016 81 L CA -0.921 53.822 54.840 -0.163 0.000 0.809 81 L CB 1.655 43.562 42.059 -0.254 0.000 1.280 81 L HN 0.411 nan 8.230 nan 0.000 0.447 82 V N 0.760 120.744 119.914 0.117 0.000 2.808 82 V HA 0.837 4.957 4.120 -0.000 0.000 0.308 82 V C -0.504 175.454 176.094 -0.227 0.000 1.099 82 V CA -0.728 61.594 62.300 0.037 0.000 0.920 82 V CB 1.972 33.759 31.823 -0.060 0.000 1.014 82 V HN 0.936 nan 8.190 nan 0.000 0.425 83 A N 5.671 128.188 122.820 -0.505 0.000 2.477 83 A HA 0.594 4.914 4.320 -0.000 0.000 0.246 83 A C -0.304 177.095 177.584 -0.309 0.000 1.078 83 A CA -0.031 51.530 52.037 -0.793 0.000 0.770 83 A CB -0.111 18.463 19.000 -0.709 0.000 1.011 83 A HN 0.694 nan 8.150 nan 0.000 0.494 84 F N 0.849 120.647 119.950 -0.253 0.000 2.553 84 F HA 0.372 4.899 4.527 -0.000 0.000 0.356 84 F C 1.015 176.760 175.800 -0.092 0.000 1.142 84 F CA 0.720 58.653 58.000 -0.112 0.000 1.322 84 F CB 0.637 39.596 39.000 -0.069 0.000 1.126 84 F HN 0.779 nan 8.300 nan 0.000 0.599 85 A N 1.633 124.560 122.820 0.180 0.000 3.981 85 A HA 0.827 5.147 4.320 -0.000 0.000 0.153 85 A C 1.085 178.677 177.584 0.014 0.000 1.090 85 A CA -0.030 52.044 52.037 0.063 0.000 0.990 85 A CB -0.430 18.594 19.000 0.039 0.000 1.553 85 A HN 1.356 nan 8.150 nan 0.000 0.696 86 G N -0.679 108.097 108.800 -0.040 0.000 2.596 86 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.304 86 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.304 86 G C 0.610 175.427 174.900 -0.138 0.000 1.189 86 G CA 1.358 46.366 45.100 -0.153 0.000 0.986 86 G HN 1.108 nan 8.290 nan 0.000 0.548 87 H N 1.558 120.629 119.070 0.001 0.000 2.553 87 H HA 0.345 4.901 4.556 -0.000 0.000 0.265 87 H C 1.370 176.702 175.328 0.006 0.000 0.964 87 H CA 0.218 56.271 56.048 0.009 0.000 1.156 87 H CB 0.223 29.996 29.762 0.018 0.000 1.411 87 H HN 0.515 nan 8.280 nan 0.000 0.558 88 R N -0.211 120.345 120.500 0.093 0.000 3.525 88 R HA -0.150 4.190 4.340 -0.000 0.000 0.276 88 R C -0.725 175.595 176.300 0.034 0.000 1.116 88 R CA 0.329 56.464 56.100 0.058 0.000 0.745 88 R CB -1.856 28.483 30.300 0.064 0.000 1.185 88 R HN 0.306 nan 8.270 nan 0.000 0.454 89 A N 0.420 123.266 122.820 0.043 0.000 2.318 89 A HA 0.640 4.960 4.320 -0.000 0.000 0.324 89 A C 0.099 177.660 177.584 -0.038 0.000 1.170 89 A CA -0.491 51.564 52.037 0.030 0.000 0.810 89 A CB 1.511 20.627 19.000 0.194 0.000 1.198 89 A HN 0.053 nan 8.150 nan 0.000 0.484 90 V N 2.682 122.469 119.914 -0.212 0.000 2.417 90 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 90 V C -1.110 174.767 176.094 -0.362 0.000 1.024 90 V CA -0.168 62.020 62.300 -0.186 0.000 0.861 90 V CB 0.735 32.399 31.823 -0.264 0.000 0.985 90 V HN 0.726 nan 8.190 nan 0.000 0.436 91 F N 2.878 122.819 119.950 -0.015 0.000 2.539 91 F HA 0.852 5.379 4.527 -0.000 0.000 0.318 91 F C 0.694 176.359 175.800 -0.225 0.000 1.135 91 F CA 0.518 58.475 58.000 -0.072 0.000 0.915 91 F CB 2.176 41.122 39.000 -0.089 0.000 1.176 91 F HN 0.868 nan 8.300 nan 0.000 0.440 92 G N 1.880 110.652 108.800 -0.046 0.000 2.384 92 G HA2 0.043 4.003 3.960 -0.000 0.000 0.200 92 G HA3 0.043 4.003 3.960 -0.000 0.000 0.200 92 G C -0.247 174.544 174.900 -0.182 0.000 1.205 92 G CA -0.245 44.692 45.100 -0.273 0.000 1.116 92 G HN 0.798 nan 8.290 nan 0.000 0.547 93 F N -1.199 118.771 119.950 0.033 0.000 2.208 93 F HA -0.272 4.255 4.527 -0.000 0.000 0.342 93 F C 2.244 178.113 175.800 0.116 0.000 1.315 93 F CA 2.153 60.179 58.000 0.044 0.000 1.018 93 F CB -1.152 37.773 39.000 -0.125 0.000 3.928 93 F HN 0.575 nan 8.300 nan 0.000 0.148 94 R N 1.556 122.264 120.500 0.346 0.000 2.317 94 R HA 0.403 4.743 4.340 -0.000 0.000 0.208 94 R C 1.101 177.486 176.300 0.141 0.000 0.914 94 R CA 0.614 56.838 56.100 0.207 0.000 1.060 94 R CB 0.125 30.534 30.300 0.182 0.000 1.015 94 R HN 0.958 nan 8.270 nan 0.000 0.498 95 G N 1.721 110.608 108.800 0.145 0.000 2.225 95 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 95 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 95 G C 0.381 175.321 174.900 0.066 0.000 1.060 95 G CA 0.346 45.499 45.100 0.087 0.000 0.833 95 G HN 0.445 nan 8.290 nan 0.000 0.498 96 E N -1.456 118.798 120.200 0.089 0.000 2.216 96 E HA 0.173 4.523 4.350 -0.000 0.000 0.192 96 E C 2.398 179.011 176.600 0.022 0.000 0.973 96 E CA 0.888 57.324 56.400 0.061 0.000 0.851 96 E CB 0.360 30.111 29.700 0.085 0.000 0.804 96 E HN 0.552 nan 8.360 nan 0.000 0.477 97 V N -0.237 119.673 119.914 -0.006 0.000 2.635 97 V HA -0.001 4.119 4.120 -0.000 0.000 0.233 97 V C 0.263 176.232 176.094 -0.210 0.000 1.097 97 V CA 0.516 62.760 62.300 -0.095 0.000 1.134 97 V CB 0.280 32.028 31.823 -0.125 0.000 0.841 97 V HN 0.246 nan 8.190 nan 0.000 0.496 98 M N 0.621 120.001 119.600 -0.366 0.000 2.353 98 M HA -0.092 4.388 4.480 -0.000 0.000 0.202 98 M C 0.215 175.924 176.300 -0.984 0.000 0.434 98 M CA 1.165 56.067 55.300 -0.663 0.000 0.477 98 M CB -2.878 29.609 32.600 -0.189 0.000 1.592 98 M HN 0.965 nan 8.290 nan 0.000 0.895 99 G N -0.570 107.569 108.800 -1.102 0.000 2.323 99 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 99 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 99 G C -3.362 171.344 174.900 -0.323 0.000 1.278 99 G CA -0.729 44.010 45.100 -0.601 0.000 0.860 99 G HN 0.096 nan 8.290 nan 0.000 0.504 100 P HA 0.561 nan 4.420 nan 0.000 0.271 100 P C -0.300 176.967 177.300 -0.055 0.000 1.216 100 P CA 0.450 63.518 63.100 -0.053 0.000 0.771 100 P CB 1.869 33.564 31.700 -0.007 0.000 0.864 101 L N 0.000 121.203 121.223 -0.033 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 101 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502