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 2z4l_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 F N 1.135 121.067 119.950 -0.029 0.000 2.457 2 F HA -0.108 4.419 4.527 -0.000 0.000 0.290 2 F C 0.397 176.177 175.800 -0.034 0.000 1.058 2 F CA 1.474 59.462 58.000 -0.019 0.000 1.051 2 F CB -1.838 37.127 39.000 -0.058 0.000 1.331 2 F HN 0.710 nan 8.300 nan 0.000 0.814 3 T N 0.600 115.256 114.554 0.169 0.000 2.907 3 T HA 0.710 5.060 4.350 -0.000 0.000 0.298 3 T C 0.220 174.986 174.700 0.110 0.000 1.017 3 T CA -0.643 61.511 62.100 0.091 0.000 1.118 3 T CB 1.910 70.812 68.868 0.057 0.000 0.948 3 T HN 0.375 nan 8.240 nan 0.000 0.531 4 I N 3.701 124.308 120.570 0.061 0.000 2.542 4 I HA 0.215 4.385 4.170 -0.000 0.000 0.278 4 I C -0.104 176.046 176.117 0.055 0.000 1.069 4 I CA -1.047 60.299 61.300 0.076 0.000 1.100 4 I CB 0.994 39.026 38.000 0.055 0.000 1.204 4 I HN 0.746 nan 8.210 nan 0.000 0.470 5 N N 6.181 124.914 118.700 0.055 0.000 2.475 5 N HA 0.604 5.344 4.740 -0.000 0.000 0.267 5 N C -0.650 174.877 175.510 0.028 0.000 1.169 5 N CA -0.204 52.867 53.050 0.035 0.000 0.947 5 N CB 2.243 40.749 38.487 0.032 0.000 1.061 5 N HN 0.576 nan 8.380 nan 0.000 0.466 6 A N 1.297 124.128 122.820 0.018 0.000 2.599 6 A HA 0.587 4.907 4.320 -0.000 0.000 0.290 6 A C -1.397 176.188 177.584 0.002 0.000 1.101 6 A CA -0.843 51.196 52.037 0.002 0.000 0.674 6 A CB 1.596 20.604 19.000 0.014 0.000 1.277 6 A HN 0.759 nan 8.150 nan 0.000 0.419 7 E N 0.237 120.432 120.200 -0.009 0.000 2.393 7 E HA 0.567 4.917 4.350 -0.000 0.000 0.273 7 E C -1.020 175.578 176.600 -0.003 0.000 0.918 7 E CA -0.861 55.537 56.400 -0.003 0.000 0.773 7 E CB 1.264 30.961 29.700 -0.005 0.000 1.275 7 E HN 0.446 nan 8.360 nan 0.000 0.451 8 V N 2.167 122.083 119.914 0.003 0.000 2.673 8 V HA 0.032 4.152 4.120 -0.000 0.000 0.303 8 V C 0.993 177.087 176.094 0.001 0.000 1.046 8 V CA -0.093 62.210 62.300 0.006 0.000 1.126 8 V CB -0.068 31.761 31.823 0.009 0.000 0.934 8 V HN 0.443 nan 8.190 nan 0.000 0.487 9 R N 3.711 124.212 120.500 0.002 0.000 2.522 9 R HA 0.049 4.389 4.340 -0.000 0.000 0.284 9 R C 1.305 177.605 176.300 -0.000 0.000 1.032 9 R CA 0.088 56.186 56.100 -0.002 0.000 1.049 9 R CB 0.352 30.651 30.300 -0.001 0.000 0.956 9 R HN 0.727 nan 8.270 nan 0.000 0.422 10 K N 2.269 122.667 120.400 -0.002 0.000 2.021 10 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 10 K C 0.030 176.629 176.600 -0.002 0.000 1.047 10 K CA 1.308 57.594 56.287 -0.001 0.000 0.943 10 K CB 0.374 32.874 32.500 -0.001 0.000 0.725 10 K HN 0.564 nan 8.250 nan 0.000 0.439 11 E N -1.130 119.068 120.200 -0.004 0.000 2.698 11 E HA 0.184 4.534 4.350 -0.000 0.000 0.185 11 E C -0.973 175.622 176.600 -0.009 0.000 0.702 11 E CA -0.762 55.635 56.400 -0.005 0.000 1.104 11 E CB 0.994 30.691 29.700 -0.005 0.000 1.831 11 E HN 0.243 nan 8.360 nan 0.000 0.370 12 Q N -1.239 118.554 119.800 -0.013 0.000 2.943 12 Q HA 0.514 4.854 4.340 -0.000 0.000 0.305 12 Q C -0.765 175.221 176.000 -0.024 0.000 0.873 12 Q CA -0.486 55.304 55.803 -0.021 0.000 0.773 12 Q CB 0.551 29.276 28.738 -0.021 0.000 1.501 12 Q HN 0.800 nan 8.270 nan 0.000 0.442 13 G N 0.481 109.261 108.800 -0.035 0.000 2.730 13 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 13 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 13 G C 0.092 174.974 174.900 -0.030 0.000 1.343 13 G CA 0.047 45.127 45.100 -0.033 0.000 0.826 13 G HN 0.920 nan 8.290 nan 0.000 0.582 14 K N 0.161 120.544 120.400 -0.029 0.000 2.032 14 K HA -0.205 4.115 4.320 -0.000 0.000 0.218 14 K C 2.781 179.372 176.600 -0.015 0.000 1.054 14 K CA 3.138 59.411 56.287 -0.023 0.000 0.941 14 K CB -0.927 31.562 32.500 -0.019 0.000 0.720 14 K HN 1.139 nan 8.250 nan 0.000 0.449 15 G N 0.180 108.973 108.800 -0.012 0.000 2.777 15 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.217 15 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.217 15 G C 1.546 176.442 174.900 -0.006 0.000 1.295 15 G CA 1.882 46.978 45.100 -0.008 0.000 0.800 15 G HN 0.549 nan 8.290 nan 0.000 0.637 16 A N 0.125 122.941 122.820 -0.007 0.000 1.873 16 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 16 A C 2.731 180.313 177.584 -0.003 0.000 1.193 16 A CA 2.896 54.930 52.037 -0.005 0.000 0.629 16 A CB -1.040 17.956 19.000 -0.007 0.000 0.826 16 A HN 0.454 nan 8.150 nan 0.000 0.447 17 S N -0.540 115.155 115.700 -0.009 0.000 2.380 17 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 17 S C 2.082 176.687 174.600 0.009 0.000 1.050 17 S CA 2.000 60.197 58.200 -0.004 0.000 1.100 17 S CB -0.445 62.741 63.200 -0.023 0.000 0.984 17 S HN 0.610 nan 8.310 nan 0.000 0.434 18 R N 1.321 121.823 120.500 0.003 0.000 2.105 18 R HA 0.020 4.360 4.340 -0.000 0.000 0.239 18 R C 2.349 178.655 176.300 0.010 0.000 1.135 18 R CA 1.438 57.542 56.100 0.007 0.000 0.967 18 R CB -0.301 30.000 30.300 0.002 0.000 0.861 18 R HN 0.364 nan 8.270 nan 0.000 0.442 19 R N -0.292 120.213 120.500 0.008 0.000 2.070 19 R HA -0.061 4.279 4.340 -0.000 0.000 0.233 19 R C 2.288 178.596 176.300 0.014 0.000 1.137 19 R CA 1.819 57.924 56.100 0.009 0.000 0.945 19 R CB -0.596 29.708 30.300 0.006 0.000 0.845 19 R HN 0.221 nan 8.270 nan 0.000 0.430 20 L N 0.442 121.675 121.223 0.016 0.000 2.137 20 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 20 L C 2.482 179.375 176.870 0.039 0.000 1.085 20 L CA 1.433 56.287 54.840 0.024 0.000 0.760 20 L CB -0.535 41.537 42.059 0.021 0.000 0.893 20 L HN 0.226 nan 8.230 nan 0.000 0.434 21 R N -0.059 120.464 120.500 0.039 0.000 2.148 21 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 21 R C 2.358 178.658 176.300 -0.001 0.000 1.088 21 R CA 0.984 57.102 56.100 0.029 0.000 0.985 21 R CB -0.282 30.029 30.300 0.019 0.000 0.880 21 R HN 0.349 nan 8.270 nan 0.000 0.451 22 A N 0.871 123.694 122.820 0.006 0.000 2.121 22 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 22 A C 1.658 179.246 177.584 0.006 0.000 1.154 22 A CA 1.498 53.535 52.037 0.000 0.000 0.679 22 A CB 0.013 19.016 19.000 0.005 0.000 0.795 22 A HN 0.298 nan 8.150 nan 0.000 0.458 23 A N -1.436 121.395 122.820 0.018 0.000 2.701 23 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 23 A C 0.660 178.276 177.584 0.054 0.000 1.197 23 A CA 0.339 52.394 52.037 0.029 0.000 0.963 23 A CB -0.297 18.719 19.000 0.026 0.000 1.175 23 A HN 0.384 nan 8.150 nan 0.000 0.531 24 N N 0.068 118.800 118.700 0.054 0.000 1.961 24 N HA -0.233 4.507 4.740 -0.000 0.000 0.215 24 N C 0.017 175.660 175.510 0.221 0.000 0.579 24 N CA 2.298 55.422 53.050 0.124 0.000 4.210 24 N CB -1.308 37.292 38.487 0.188 0.000 0.734 24 N HN 0.632 nan 8.380 nan 0.000 0.239 25 K N 1.852 122.338 120.400 0.144 0.000 2.178 25 K HA -0.057 4.263 4.320 -0.000 0.000 0.256 25 K C -0.324 176.324 176.600 0.080 0.000 1.258 25 K CA 0.501 56.829 56.287 0.069 0.000 1.273 25 K CB -1.281 31.225 32.500 0.010 0.000 0.834 25 K HN 0.393 nan 8.250 nan 0.000 0.447 26 F N 2.623 122.607 119.950 0.056 0.000 2.394 26 F HA 0.477 5.004 4.527 -0.000 0.000 0.340 26 F C -2.078 173.761 175.800 0.065 0.000 1.105 26 F CA -3.410 54.617 58.000 0.045 0.000 1.124 26 F CB 0.272 39.306 39.000 0.057 0.000 1.145 26 F HN 0.271 nan 8.300 nan 0.000 0.505 27 P HA 0.434 nan 4.420 nan 0.000 0.272 27 P C -0.986 176.456 177.300 0.236 0.000 1.240 27 P CA -0.004 63.136 63.100 0.067 0.000 0.791 27 P CB 1.603 33.334 31.700 0.051 0.000 0.978 28 A N 0.777 123.712 122.820 0.192 0.000 2.467 28 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 28 A C -1.470 176.231 177.584 0.196 0.000 1.126 28 A CA -0.469 51.718 52.037 0.251 0.000 0.632 28 A CB 0.605 19.517 19.000 -0.148 0.000 1.331 28 A HN 0.477 nan 8.150 nan 0.000 0.482 29 I N -2.571 118.093 120.570 0.155 0.000 3.006 29 I HA 0.772 4.942 4.170 -0.000 0.000 0.306 29 I C -1.018 175.185 176.117 0.145 0.000 1.250 29 I CA -0.822 60.594 61.300 0.193 0.000 0.996 29 I CB 1.811 40.006 38.000 0.326 0.000 1.261 29 I HN 0.469 nan 8.210 nan 0.000 0.442 30 I N 3.953 124.620 120.570 0.162 0.000 2.583 30 I HA 0.370 4.540 4.170 -0.000 0.000 0.276 30 I C -1.177 174.978 176.117 0.063 0.000 1.089 30 I CA -0.463 60.881 61.300 0.074 0.000 1.103 30 I CB 0.684 38.755 38.000 0.117 0.000 1.209 30 I HN 0.688 nan 8.210 nan 0.000 0.484 31 Y N 3.504 123.855 120.300 0.085 0.000 2.596 31 Y HA 1.000 5.550 4.550 -0.000 0.000 0.326 31 Y C 0.645 176.573 175.900 0.047 0.000 1.167 31 Y CA -0.834 57.301 58.100 0.057 0.000 1.246 31 Y CB 1.018 39.509 38.460 0.053 0.000 1.347 31 Y HN 0.612 nan 8.280 nan 0.000 0.515 32 G N -1.083 107.856 108.800 0.233 0.000 2.373 32 G HA2 0.433 4.393 3.960 -0.000 0.000 0.634 32 G HA3 0.433 4.393 3.960 -0.000 0.000 0.634 32 G C -0.027 174.917 174.900 0.074 0.000 1.267 32 G CA -0.166 45.013 45.100 0.132 0.000 1.008 32 G HN 2.261 nan 8.290 nan 0.000 0.497 33 G N -0.492 108.335 108.800 0.046 0.000 2.578 33 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.275 33 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.275 33 G C 0.997 175.918 174.900 0.035 0.000 1.271 33 G CA 1.413 46.531 45.100 0.030 0.000 0.941 33 G HN 1.481 nan 8.290 nan 0.000 0.564 34 K N 1.186 121.602 120.400 0.026 0.000 2.166 34 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 34 K C 1.215 177.832 176.600 0.029 0.000 1.052 34 K CA 1.165 57.467 56.287 0.025 0.000 0.969 34 K CB -0.007 32.503 32.500 0.017 0.000 0.761 34 K HN 0.776 nan 8.250 nan 0.000 0.459 35 E N 1.570 121.788 120.200 0.029 0.000 2.392 35 E HA 0.336 4.686 4.350 -0.000 0.000 0.259 35 E C -0.449 176.181 176.600 0.049 0.000 1.108 35 E CA -0.638 55.782 56.400 0.033 0.000 0.916 35 E CB 0.613 30.329 29.700 0.027 0.000 0.989 35 E HN 0.081 nan 8.360 nan 0.000 0.432 36 A N 2.540 125.389 122.820 0.048 0.000 2.313 36 A HA 0.326 4.646 4.320 -0.000 0.000 0.261 36 A C -2.083 175.552 177.584 0.084 0.000 1.090 36 A CA -1.284 50.790 52.037 0.061 0.000 0.807 36 A CB -0.454 18.572 19.000 0.043 0.000 1.055 36 A HN 0.458 nan 8.150 nan 0.000 0.492 37 P HA 0.151 nan 4.420 nan 0.000 0.264 37 P C -0.850 176.518 177.300 0.112 0.000 1.179 37 P CA 0.144 63.341 63.100 0.162 0.000 0.763 37 P CB 0.222 32.024 31.700 0.170 0.000 0.806 38 L N 3.268 124.562 121.223 0.118 0.000 2.282 38 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 38 L C -0.357 176.567 176.870 0.089 0.000 1.033 38 L CA -0.642 54.249 54.840 0.085 0.000 0.807 38 L CB 0.726 42.830 42.059 0.074 0.000 1.209 38 L HN 0.381 nan 8.230 nan 0.000 0.423 39 A N 7.439 130.296 122.820 0.062 0.000 2.366 39 A HA 0.607 4.927 4.320 -0.000 0.000 0.322 39 A C -0.209 177.395 177.584 0.033 0.000 1.397 39 A CA -0.579 51.489 52.037 0.050 0.000 0.984 39 A CB -0.579 18.440 19.000 0.032 0.000 1.149 39 A HN 0.650 nan 8.150 nan 0.000 0.540 40 I N -0.532 120.057 120.570 0.031 0.000 3.100 40 I HA 0.715 4.885 4.170 -0.000 0.000 0.312 40 I C -0.280 175.812 176.117 -0.041 0.000 1.063 40 I CA -1.206 60.097 61.300 0.004 0.000 1.031 40 I CB 1.553 39.567 38.000 0.023 0.000 1.243 40 I HN 0.696 nan 8.210 nan 0.000 0.483 41 E N 3.220 123.374 120.200 -0.075 0.000 3.626 41 E HA 0.406 4.756 4.350 -0.000 0.000 0.245 41 E C -0.840 175.642 176.600 -0.197 0.000 1.236 41 E CA -0.597 55.720 56.400 -0.138 0.000 1.072 41 E CB 0.171 29.827 29.700 -0.074 0.000 1.309 41 E HN 0.590 nan 8.360 nan 0.000 0.400 42 L N -0.769 120.272 121.223 -0.304 0.000 2.483 42 L HA 0.265 4.605 4.340 -0.000 0.000 0.276 42 L C 0.759 177.429 176.870 -0.333 0.000 1.213 42 L CA -0.519 54.157 54.840 -0.273 0.000 0.843 42 L CB 0.306 42.227 42.059 -0.229 0.000 1.107 42 L HN 0.317 nan 8.230 nan 0.000 0.487 43 D N -0.020 120.327 120.400 -0.089 0.000 2.400 43 D HA -0.092 4.548 4.640 -0.000 0.000 0.238 43 D C 0.536 176.990 176.300 0.256 0.000 1.157 43 D CA 0.066 54.098 54.000 0.053 0.000 0.889 43 D CB 0.978 41.819 40.800 0.069 0.000 1.199 43 D HN 0.761 nan 8.370 nan 0.000 0.436 44 H N 2.391 121.641 119.070 0.301 0.000 2.320 44 H HA -0.079 4.477 4.556 -0.000 0.000 0.312 44 H C 1.274 176.723 175.328 0.202 0.000 1.051 44 H CA 1.883 58.192 56.048 0.435 0.000 1.339 44 H CB -0.344 29.572 29.762 0.256 0.000 1.437 44 H HN 0.477 nan 8.280 nan 0.000 0.538 45 D N 0.032 120.425 120.400 -0.011 0.000 2.339 45 D HA -0.233 4.407 4.640 -0.000 0.000 0.189 45 D C 2.022 178.263 176.300 -0.098 0.000 1.022 45 D CA 1.923 55.856 54.000 -0.111 0.000 0.884 45 D CB -0.035 40.769 40.800 0.007 0.000 0.916 45 D HN 0.184 nan 8.370 nan 0.000 0.453 46 K N 0.173 120.570 120.400 -0.005 0.000 1.969 46 K HA -0.097 4.223 4.320 -0.000 0.000 0.216 46 K C 2.236 178.827 176.600 -0.016 0.000 1.048 46 K CA 0.683 56.975 56.287 0.009 0.000 0.948 46 K CB -0.952 31.578 32.500 0.050 0.000 0.726 46 K HN 0.054 nan 8.250 nan 0.000 0.442 47 V N 1.049 120.993 119.914 0.051 0.000 2.490 47 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 47 V C 2.241 178.208 176.094 -0.212 0.000 1.061 47 V CA 1.824 64.142 62.300 0.031 0.000 1.064 47 V CB -0.543 31.494 31.823 0.358 0.000 0.670 47 V HN 0.335 nan 8.190 nan 0.000 0.461 48 M N 1.263 120.698 119.600 -0.274 0.000 2.149 48 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 48 M C 1.710 177.822 176.300 -0.314 0.000 1.064 48 M CA 1.909 56.951 55.300 -0.428 0.000 1.102 48 M CB -1.060 31.116 32.600 -0.707 0.000 1.369 48 M HN 0.467 nan 8.290 nan 0.000 0.408 49 N N -1.285 117.274 118.700 -0.234 0.000 2.376 49 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 49 N C 1.642 177.044 175.510 -0.180 0.000 1.024 49 N CA 1.067 54.021 53.050 -0.160 0.000 0.893 49 N CB -0.104 38.331 38.487 -0.086 0.000 0.980 49 N HN 0.418 nan 8.380 nan 0.000 0.439 50 M N 0.984 120.420 119.600 -0.274 0.000 2.159 50 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 50 M C 2.154 177.984 176.300 -0.783 0.000 1.063 50 M CA 1.529 56.629 55.300 -0.334 0.000 1.110 50 M CB -0.183 32.226 32.600 -0.318 0.000 1.374 50 M HN 0.157 nan 8.290 nan 0.000 0.411 51 Q N 0.321 119.447 119.800 -1.124 0.000 2.369 51 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 51 Q C 1.670 177.593 176.000 -0.129 0.000 0.963 51 Q CA 1.508 56.790 55.803 -0.867 0.000 0.894 51 Q CB -0.687 27.707 28.738 -0.574 0.000 0.965 51 Q HN 0.387 nan 8.270 nan 0.000 0.475 52 A N 0.791 123.533 122.820 -0.131 0.000 2.070 52 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 52 A C 0.675 178.302 177.584 0.073 0.000 1.159 52 A CA 0.722 52.753 52.037 -0.010 0.000 0.656 52 A CB -0.150 18.830 19.000 -0.033 0.000 0.800 52 A HN 0.115 nan 8.150 nan 0.000 0.453 53 K N 0.120 120.590 120.400 0.117 0.000 2.253 53 K HA 0.482 4.802 4.320 -0.000 0.000 0.277 53 K C 1.120 177.894 176.600 0.291 0.000 1.053 53 K CA 0.418 56.832 56.287 0.211 0.000 0.892 53 K CB 1.259 33.943 32.500 0.307 0.000 1.102 53 K HN 0.166 nan 8.250 nan 0.000 0.469 54 A N 3.946 126.914 122.820 0.247 0.000 2.009 54 A HA -0.265 4.055 4.320 -0.000 0.000 0.222 54 A C 1.601 179.380 177.584 0.324 0.000 1.175 54 A CA 1.902 54.105 52.037 0.277 0.000 0.651 54 A CB -0.305 18.799 19.000 0.173 0.000 0.815 54 A HN 0.761 nan 8.150 nan 0.000 0.459 55 E N -1.156 119.238 120.200 0.323 0.000 2.209 55 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 55 E C 1.437 178.249 176.600 0.354 0.000 0.993 55 E CA 0.990 57.611 56.400 0.369 0.000 0.819 55 E CB -0.538 29.412 29.700 0.417 0.000 0.745 55 E HN 0.704 nan 8.360 nan 0.000 0.477 56 F N -0.274 119.660 119.950 -0.028 0.000 2.307 56 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 56 F C 0.595 175.999 175.800 -0.660 0.000 1.076 56 F CA 1.128 58.691 58.000 -0.728 0.000 1.383 56 F CB 0.122 38.644 39.000 -0.796 0.000 1.055 56 F HN 0.037 nan 8.300 nan 0.000 0.526 57 Y N -1.711 118.596 120.300 0.011 0.000 2.716 57 Y HA 0.286 4.836 4.550 -0.000 0.000 0.260 57 Y C 1.161 177.058 175.900 -0.005 0.000 1.141 57 Y CA -0.066 58.020 58.100 -0.024 0.000 1.168 57 Y CB 0.096 38.591 38.460 0.059 0.000 1.189 57 Y HN -0.094 nan 8.280 nan 0.000 0.549 58 S N -1.537 114.222 115.700 0.099 0.000 2.648 58 S HA 0.052 4.522 4.470 -0.000 0.000 0.270 58 S C 0.114 174.746 174.600 0.053 0.000 1.080 58 S CA -0.312 57.941 58.200 0.089 0.000 1.159 58 S CB 1.202 64.473 63.200 0.118 0.000 1.091 58 S HN 0.287 nan 8.310 nan 0.000 0.605 59 E N 1.808 122.039 120.200 0.052 0.000 2.235 59 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 59 E C -0.876 175.702 176.600 -0.037 0.000 0.940 59 E CA -0.540 55.893 56.400 0.056 0.000 0.819 59 E CB 2.022 31.833 29.700 0.185 0.000 1.206 59 E HN -0.030 nan 8.360 nan 0.000 0.409 60 V N 5.328 125.217 119.914 -0.042 0.000 2.242 60 V HA 0.061 4.181 4.120 -0.000 0.000 0.242 60 V C 0.814 176.827 176.094 -0.135 0.000 1.240 60 V CA -0.002 62.232 62.300 -0.110 0.000 1.211 60 V CB -1.416 30.357 31.823 -0.083 0.000 1.338 60 V HN 0.468 nan 8.190 nan 0.000 0.499 61 L N 3.403 124.464 121.223 -0.269 0.000 2.535 61 L HA 0.129 4.469 4.340 -0.000 0.000 0.301 61 L C 0.860 177.571 176.870 -0.266 0.000 1.275 61 L CA 0.649 55.294 54.840 -0.325 0.000 0.843 61 L CB -0.224 41.377 42.059 -0.763 0.000 1.094 61 L HN 0.702 nan 8.230 nan 0.000 0.532 62 T N -0.588 113.864 114.554 -0.169 0.000 2.847 62 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 62 T C -0.691 173.933 174.700 -0.126 0.000 0.998 62 T CA -0.697 61.322 62.100 -0.135 0.000 0.967 62 T CB 0.863 69.700 68.868 -0.052 0.000 0.954 62 T HN 0.251 nan 8.240 nan 0.000 0.441 63 I N 3.633 124.110 120.570 -0.156 0.000 2.321 63 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 63 I C -0.127 175.968 176.117 -0.037 0.000 0.998 63 I CA -0.912 60.338 61.300 -0.084 0.000 1.227 63 I CB 1.833 39.785 38.000 -0.080 0.000 1.368 63 I HN 0.475 nan 8.210 nan 0.000 0.466 64 V N 7.149 127.057 119.914 -0.009 0.000 2.370 64 V HA 0.646 4.766 4.120 -0.000 0.000 0.279 64 V C -0.212 175.886 176.094 0.006 0.000 1.029 64 V CA -0.632 61.666 62.300 -0.003 0.000 0.870 64 V CB 1.450 33.274 31.823 0.002 0.000 0.984 64 V HN 0.553 nan 8.190 nan 0.000 0.451 65 V N 0.772 120.688 119.914 0.004 0.000 2.668 65 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 65 V C -0.157 175.941 176.094 0.005 0.000 1.071 65 V CA -0.813 61.492 62.300 0.008 0.000 0.894 65 V CB 1.614 33.446 31.823 0.014 0.000 1.008 65 V HN 0.762 nan 8.190 nan 0.000 0.425 66 D N 2.722 123.125 120.400 0.005 0.000 2.835 66 D HA -0.143 4.497 4.640 -0.000 0.000 0.230 66 D C 1.339 177.641 176.300 0.003 0.000 1.130 66 D CA 2.431 56.433 54.000 0.004 0.000 0.738 66 D CB -1.094 39.709 40.800 0.005 0.000 1.090 66 D HN 2.116 nan 8.370 nan 0.000 0.433 67 G N -0.408 108.393 108.800 0.002 0.000 2.498 67 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.229 67 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.229 67 G C 0.392 175.291 174.900 -0.001 0.000 1.156 67 G CA 1.047 46.147 45.100 0.001 0.000 0.680 67 G HN 0.704 nan 8.290 nan 0.000 0.512 68 K N 1.395 121.794 120.400 -0.002 0.000 2.177 68 K HA 0.737 5.057 4.320 -0.000 0.000 0.238 68 K C 0.162 176.757 176.600 -0.008 0.000 1.015 68 K CA -0.189 56.095 56.287 -0.005 0.000 0.922 68 K CB 1.704 34.201 32.500 -0.005 0.000 1.127 68 K HN 0.527 nan 8.250 nan 0.000 0.469 69 E N 0.321 120.513 120.200 -0.014 0.000 2.437 69 E HA 0.249 4.599 4.350 -0.000 0.000 0.253 69 E C 0.455 177.037 176.600 -0.031 0.000 0.905 69 E CA -0.737 55.649 56.400 -0.023 0.000 0.871 69 E CB 0.733 30.417 29.700 -0.028 0.000 1.649 69 E HN 0.620 nan 8.360 nan 0.000 0.422 70 I N -3.619 116.921 120.570 -0.050 0.000 5.183 70 I HA 0.268 4.438 4.170 -0.000 0.000 0.343 70 I C -0.491 175.574 176.117 -0.086 0.000 1.230 70 I CA -0.206 61.059 61.300 -0.059 0.000 1.473 70 I CB -0.712 37.255 38.000 -0.055 0.000 1.569 70 I HN 0.554 nan 8.210 nan 0.000 0.544 71 K N 3.273 123.604 120.400 -0.115 0.000 5.728 71 K HA -0.080 4.240 4.320 -0.000 0.000 0.427 71 K C -0.282 176.214 176.600 -0.173 0.000 1.056 71 K CA 0.821 57.023 56.287 -0.141 0.000 1.274 71 K CB -1.234 31.212 32.500 -0.091 0.000 1.831 71 K HN 0.540 nan 8.250 nan 0.000 0.384 72 V N -1.444 118.306 119.914 -0.273 0.000 3.001 72 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 72 V C 0.238 176.108 176.094 -0.374 0.000 1.099 72 V CA -1.288 60.849 62.300 -0.273 0.000 0.989 72 V CB 2.143 33.819 31.823 -0.244 0.000 1.040 72 V HN 0.401 nan 8.190 nan 0.000 0.434 73 K N 1.393 121.637 120.400 -0.260 0.000 2.168 73 K HA 0.706 5.026 4.320 -0.000 0.000 0.258 73 K C 0.035 176.508 176.600 -0.212 0.000 1.010 73 K CA 0.061 56.199 56.287 -0.248 0.000 0.929 73 K CB 1.512 33.932 32.500 -0.133 0.000 0.998 73 K HN 1.084 nan 8.250 nan 0.000 0.479 74 A N 2.147 124.865 122.820 -0.170 0.000 2.289 74 A HA 0.096 4.416 4.320 -0.000 0.000 0.298 74 A C 0.569 178.218 177.584 0.108 0.000 1.208 74 A CA -0.427 51.660 52.037 0.085 0.000 0.845 74 A CB 1.095 20.076 19.000 -0.030 0.000 1.125 74 A HN 0.679 nan 8.150 nan 0.000 0.517 75 Q N 0.793 120.663 119.800 0.118 0.000 1.940 75 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 75 Q C 0.034 176.107 176.000 0.122 0.000 0.977 75 Q CA 1.377 57.237 55.803 0.094 0.000 0.841 75 Q CB -0.029 28.756 28.738 0.079 0.000 0.901 75 Q HN 0.906 nan 8.270 nan 0.000 0.446 76 D N -1.384 119.077 120.400 0.101 0.000 2.621 76 D HA 0.495 5.135 4.640 -0.000 0.000 0.255 76 D C -1.514 174.828 176.300 0.070 0.000 1.122 76 D CA -0.744 53.308 54.000 0.086 0.000 1.096 76 D CB 1.911 42.754 40.800 0.071 0.000 1.282 76 D HN -0.031 nan 8.370 nan 0.000 0.619 77 V N 0.451 120.397 119.914 0.054 0.000 2.817 77 V HA 0.407 4.527 4.120 -0.000 0.000 0.303 77 V C -1.966 174.138 176.094 0.015 0.000 1.151 77 V CA -0.410 61.915 62.300 0.042 0.000 0.929 77 V CB 1.831 33.748 31.823 0.156 0.000 1.030 77 V HN 0.554 nan 8.190 nan 0.000 0.427 78 Q N 6.263 126.064 119.800 0.001 0.000 2.456 78 Q HA 0.490 4.830 4.340 -0.000 0.000 0.252 78 Q C -0.205 175.794 176.000 -0.001 0.000 1.042 78 Q CA -0.580 55.239 55.803 0.027 0.000 0.766 78 Q CB 1.368 30.164 28.738 0.096 0.000 1.196 78 Q HN 0.813 nan 8.270 nan 0.000 0.504 79 R N 0.166 120.660 120.500 -0.009 0.000 2.553 79 R HA 0.381 4.721 4.340 -0.000 0.000 0.263 79 R C -0.299 176.003 176.300 0.004 0.000 1.066 79 R CA -0.858 55.233 56.100 -0.015 0.000 1.135 79 R CB 0.726 31.021 30.300 -0.008 0.000 1.148 79 R HN 0.457 nan 8.270 nan 0.000 0.558 80 H N 0.680 119.702 119.070 -0.079 0.000 2.897 80 H HA 0.050 4.606 4.556 -0.000 0.000 0.347 80 H C -1.574 173.731 175.328 -0.040 0.000 1.068 80 H CA -0.894 55.099 56.048 -0.093 0.000 1.426 80 H CB 1.104 30.754 29.762 -0.186 0.000 1.410 80 H HN 0.403 nan 8.280 nan 0.000 0.597 81 P HA -0.167 nan 4.420 nan 0.000 0.217 81 P C -0.459 177.080 177.300 0.397 0.000 1.148 81 P CA 1.813 65.010 63.100 0.162 0.000 0.828 81 P CB 0.076 31.865 31.700 0.148 0.000 0.783 82 Y N -5.755 114.771 120.300 0.376 0.000 2.861 82 Y HA 0.475 5.025 4.550 -0.000 0.000 0.284 82 Y C -0.034 175.895 175.900 0.048 0.000 1.006 82 Y CA -0.829 57.374 58.100 0.173 0.000 1.245 82 Y CB 0.037 38.565 38.460 0.114 0.000 1.415 82 Y HN -0.361 nan 8.280 nan 0.000 0.586 83 K N 2.721 122.867 120.400 -0.423 0.000 2.206 83 K HA 0.428 4.748 4.320 -0.000 0.000 0.264 83 K C -2.813 173.634 176.600 -0.255 0.000 0.967 83 K CA -2.290 53.621 56.287 -0.626 0.000 0.844 83 K CB 1.483 33.155 32.500 -1.380 0.000 1.099 83 K HN -0.188 nan 8.250 nan 0.000 0.441 84 P HA -0.097 nan 4.420 nan 0.000 0.240 84 P C -1.448 175.831 177.300 -0.034 0.000 1.594 84 P CA 0.593 63.651 63.100 -0.070 0.000 1.184 84 P CB -0.305 31.361 31.700 -0.057 0.000 1.915 85 K N 0.082 120.472 120.400 -0.016 0.000 2.685 85 K HA 0.413 4.733 4.320 -0.000 0.000 0.290 85 K C -1.463 175.144 176.600 0.012 0.000 1.018 85 K CA -1.051 55.279 56.287 0.073 0.000 0.860 85 K CB 0.563 33.074 32.500 0.017 0.000 1.498 85 K HN -0.091 nan 8.250 nan 0.000 0.390 86 L N 0.634 121.851 121.223 -0.009 0.000 2.400 86 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 86 L C 0.938 177.647 176.870 -0.268 0.000 1.061 86 L CA -0.575 54.137 54.840 -0.214 0.000 0.799 86 L CB 1.073 42.852 42.059 -0.466 0.000 1.240 86 L HN 0.788 nan 8.230 nan 0.000 0.461 87 Q N -1.114 118.600 119.800 -0.143 0.000 2.384 87 Q HA 0.172 4.512 4.340 -0.000 0.000 0.264 87 Q C -0.762 175.380 176.000 0.236 0.000 0.825 87 Q CA -0.075 55.735 55.803 0.011 0.000 0.984 87 Q CB 1.376 30.123 28.738 0.015 0.000 1.183 87 Q HN 0.643 nan 8.270 nan 0.000 0.537 88 H N 0.003 119.131 119.070 0.097 0.000 3.156 88 H HA 0.374 4.930 4.556 -0.000 0.000 0.319 88 H C -1.941 173.453 175.328 0.109 0.000 1.067 88 H CA -1.120 55.037 56.048 0.182 0.000 1.417 88 H CB 0.629 30.450 29.762 0.098 0.000 2.050 88 H HN 0.122 nan 8.280 nan 0.000 0.473 89 I N 0.860 121.146 120.570 -0.474 0.000 2.603 89 I HA 0.606 4.776 4.170 -0.000 0.000 0.300 89 I C -0.895 174.768 176.117 -0.757 0.000 1.017 89 I CA -0.698 60.300 61.300 -0.503 0.000 1.098 89 I CB 2.067 39.923 38.000 -0.240 0.000 1.279 89 I HN 0.467 nan 8.210 nan 0.000 0.437 90 D N 4.872 125.010 120.400 -0.435 0.000 2.280 90 D HA 0.483 5.123 4.640 -0.000 0.000 0.236 90 D C -1.169 175.054 176.300 -0.128 0.000 1.082 90 D CA 0.279 54.152 54.000 -0.212 0.000 0.834 90 D CB 0.991 41.829 40.800 0.064 0.000 1.100 90 D HN 0.404 nan 8.370 nan 0.000 0.486 91 F N 1.447 121.287 119.950 -0.184 0.000 2.427 91 F HA 0.402 4.929 4.527 -0.000 0.000 0.346 91 F C 0.100 175.623 175.800 -0.462 0.000 1.120 91 F CA -1.342 56.505 58.000 -0.254 0.000 1.033 91 F CB 1.696 40.588 39.000 -0.180 0.000 1.126 91 F HN 0.049 nan 8.300 nan 0.000 0.462 92 V N 6.043 125.842 119.914 -0.192 0.000 2.398 92 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 92 V C 0.126 176.109 176.094 -0.185 0.000 1.026 92 V CA -0.857 61.249 62.300 -0.322 0.000 0.868 92 V CB 1.032 32.733 31.823 -0.203 0.000 0.982 92 V HN 0.637 nan 8.190 nan 0.000 0.443 93 R N 4.873 125.279 120.500 -0.157 0.000 2.481 93 R HA 0.049 4.389 4.340 -0.000 0.000 0.291 93 R C 0.766 177.018 176.300 -0.081 0.000 0.934 93 R CA 0.772 56.816 56.100 -0.092 0.000 1.116 93 R CB -0.108 30.165 30.300 -0.044 0.000 0.895 93 R HN 0.961 nan 8.270 nan 0.000 0.410 94 A N 0.000 122.766 122.820 -0.089 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 94 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486