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 2z4n_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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 F N 1.126 121.059 119.950 -0.029 0.000 2.351 2 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 2 F C 0.397 176.177 175.800 -0.034 0.000 1.069 2 F CA 1.491 59.480 58.000 -0.018 0.000 1.077 2 F CB -1.818 37.148 39.000 -0.056 0.000 1.431 2 F HN 0.714 nan 8.300 nan 0.000 0.798 3 T N 0.697 115.352 114.554 0.169 0.000 2.907 3 T HA 0.716 5.066 4.350 0.000 0.000 0.298 3 T C 0.210 174.977 174.700 0.111 0.000 1.017 3 T CA -0.652 61.502 62.100 0.091 0.000 1.118 3 T CB 1.908 70.811 68.868 0.057 0.000 0.948 3 T HN 0.380 nan 8.240 nan 0.000 0.531 4 I N 3.715 124.322 120.570 0.062 0.000 2.542 4 I HA 0.215 4.385 4.170 0.000 0.000 0.278 4 I C -0.116 176.035 176.117 0.055 0.000 1.069 4 I CA -1.049 60.297 61.300 0.077 0.000 1.100 4 I CB 1.004 39.038 38.000 0.057 0.000 1.204 4 I HN 0.748 nan 8.210 nan 0.000 0.470 5 N N 6.179 124.912 118.700 0.055 0.000 2.475 5 N HA 0.604 5.344 4.740 0.000 0.000 0.267 5 N C -0.653 174.874 175.510 0.029 0.000 1.169 5 N CA -0.206 52.865 53.050 0.036 0.000 0.947 5 N CB 2.249 40.755 38.487 0.032 0.000 1.061 5 N HN 0.576 nan 8.380 nan 0.000 0.466 6 A N 1.298 124.129 122.820 0.018 0.000 2.599 6 A HA 0.584 4.904 4.320 0.000 0.000 0.290 6 A C -1.393 176.192 177.584 0.002 0.000 1.101 6 A CA -0.847 51.192 52.037 0.003 0.000 0.674 6 A CB 1.597 20.606 19.000 0.014 0.000 1.277 6 A HN 0.758 nan 8.150 nan 0.000 0.419 7 E N 0.264 120.458 120.200 -0.009 0.000 2.393 7 E HA 0.566 4.916 4.350 0.000 0.000 0.273 7 E C -1.025 175.573 176.600 -0.004 0.000 0.918 7 E CA -0.864 55.534 56.400 -0.003 0.000 0.773 7 E CB 1.292 30.989 29.700 -0.005 0.000 1.275 7 E HN 0.439 nan 8.360 nan 0.000 0.451 8 V N 2.226 122.142 119.914 0.003 0.000 2.599 8 V HA 0.028 4.148 4.120 0.000 0.000 0.300 8 V C 0.992 177.087 176.094 0.001 0.000 1.034 8 V CA -0.081 62.222 62.300 0.006 0.000 1.115 8 V CB -0.078 31.751 31.823 0.009 0.000 0.934 8 V HN 0.444 nan 8.190 nan 0.000 0.485 9 R N 3.773 124.274 120.500 0.001 0.000 2.522 9 R HA 0.042 4.382 4.340 0.000 0.000 0.284 9 R C 1.311 177.610 176.300 -0.001 0.000 1.032 9 R CA 0.093 56.191 56.100 -0.003 0.000 1.049 9 R CB 0.344 30.643 30.300 -0.002 0.000 0.956 9 R HN 0.722 nan 8.270 nan 0.000 0.422 10 K N 2.258 122.656 120.400 -0.003 0.000 2.007 10 K HA -0.120 4.200 4.320 0.000 0.000 0.206 10 K C 0.043 176.642 176.600 -0.002 0.000 1.047 10 K CA 1.315 57.601 56.287 -0.001 0.000 0.937 10 K CB 0.374 32.873 32.500 -0.001 0.000 0.718 10 K HN 0.562 nan 8.250 nan 0.000 0.438 11 E N -1.148 119.050 120.200 -0.004 0.000 2.698 11 E HA 0.184 4.534 4.350 0.000 0.000 0.185 11 E C -0.977 175.618 176.600 -0.009 0.000 0.702 11 E CA -0.752 55.645 56.400 -0.006 0.000 1.104 11 E CB 0.989 30.686 29.700 -0.006 0.000 1.831 11 E HN 0.243 nan 8.360 nan 0.000 0.370 12 Q N -1.260 118.532 119.800 -0.013 0.000 2.943 12 Q HA 0.508 4.848 4.340 0.000 0.000 0.305 12 Q C -0.792 175.194 176.000 -0.024 0.000 0.873 12 Q CA -0.496 55.294 55.803 -0.021 0.000 0.773 12 Q CB 0.505 29.230 28.738 -0.022 0.000 1.501 12 Q HN 0.800 nan 8.270 nan 0.000 0.442 13 G N 0.492 109.271 108.800 -0.035 0.000 2.730 13 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 13 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 13 G C 0.108 174.990 174.900 -0.030 0.000 1.343 13 G CA 0.065 45.145 45.100 -0.033 0.000 0.826 13 G HN 0.927 nan 8.290 nan 0.000 0.582 14 K N 0.219 120.601 120.400 -0.029 0.000 2.049 14 K HA -0.221 4.099 4.320 0.000 0.000 0.219 14 K C 2.791 179.382 176.600 -0.015 0.000 1.056 14 K CA 3.208 59.481 56.287 -0.023 0.000 0.946 14 K CB -0.935 31.553 32.500 -0.019 0.000 0.723 14 K HN 1.186 nan 8.250 nan 0.000 0.453 15 G N 0.118 108.910 108.800 -0.012 0.000 2.838 15 G HA2 -0.380 3.580 3.960 0.000 0.000 0.215 15 G HA3 -0.380 3.580 3.960 0.000 0.000 0.215 15 G C 1.544 176.440 174.900 -0.006 0.000 1.327 15 G CA 1.954 47.049 45.100 -0.008 0.000 0.802 15 G HN 0.562 nan 8.290 nan 0.000 0.658 16 A N 0.095 122.911 122.820 -0.007 0.000 1.873 16 A HA -0.107 4.213 4.320 0.000 0.000 0.218 16 A C 2.732 180.315 177.584 -0.003 0.000 1.193 16 A CA 2.918 54.952 52.037 -0.005 0.000 0.629 16 A CB -1.034 17.961 19.000 -0.007 0.000 0.826 16 A HN 0.468 nan 8.150 nan 0.000 0.447 17 S N -0.504 115.191 115.700 -0.009 0.000 2.380 17 S HA -0.294 4.176 4.470 0.000 0.000 0.229 17 S C 2.073 176.678 174.600 0.009 0.000 1.050 17 S CA 1.993 60.190 58.200 -0.004 0.000 1.100 17 S CB -0.448 62.738 63.200 -0.023 0.000 0.984 17 S HN 0.611 nan 8.310 nan 0.000 0.434 18 R N 1.329 121.830 120.500 0.003 0.000 2.105 18 R HA 0.026 4.366 4.340 0.000 0.000 0.239 18 R C 2.344 178.651 176.300 0.010 0.000 1.135 18 R CA 1.403 57.507 56.100 0.007 0.000 0.967 18 R CB -0.288 30.013 30.300 0.002 0.000 0.861 18 R HN 0.366 nan 8.270 nan 0.000 0.442 19 R N -0.319 120.186 120.500 0.008 0.000 2.070 19 R HA -0.051 4.289 4.340 0.000 0.000 0.233 19 R C 2.272 178.580 176.300 0.013 0.000 1.137 19 R CA 1.791 57.896 56.100 0.009 0.000 0.945 19 R CB -0.572 29.732 30.300 0.006 0.000 0.845 19 R HN 0.219 nan 8.270 nan 0.000 0.430 20 L N 0.443 121.676 121.223 0.016 0.000 2.137 20 L HA -0.235 4.105 4.340 0.000 0.000 0.213 20 L C 2.454 179.347 176.870 0.039 0.000 1.085 20 L CA 1.412 56.266 54.840 0.023 0.000 0.760 20 L CB -0.524 41.547 42.059 0.021 0.000 0.893 20 L HN 0.221 nan 8.230 nan 0.000 0.434 21 R N -0.060 120.463 120.500 0.038 0.000 2.189 21 R HA -0.029 4.311 4.340 0.000 0.000 0.218 21 R C 2.346 178.644 176.300 -0.002 0.000 1.074 21 R CA 0.950 57.067 56.100 0.028 0.000 0.991 21 R CB -0.256 30.055 30.300 0.018 0.000 0.883 21 R HN 0.345 nan 8.270 nan 0.000 0.457 22 A N 0.848 123.671 122.820 0.005 0.000 2.121 22 A HA 0.027 4.347 4.320 0.000 0.000 0.218 22 A C 1.643 179.230 177.584 0.005 0.000 1.154 22 A CA 1.451 53.488 52.037 -0.000 0.000 0.679 22 A CB 0.042 19.044 19.000 0.005 0.000 0.795 22 A HN 0.290 nan 8.150 nan 0.000 0.458 23 A N -1.380 121.450 122.820 0.017 0.000 2.701 23 A HA 0.502 4.822 4.320 0.000 0.000 0.297 23 A C 0.652 178.269 177.584 0.054 0.000 1.197 23 A CA 0.327 52.381 52.037 0.029 0.000 0.963 23 A CB -0.300 18.715 19.000 0.026 0.000 1.175 23 A HN 0.379 nan 8.150 nan 0.000 0.531 24 N N 0.076 118.808 118.700 0.052 0.000 1.961 24 N HA -0.233 4.507 4.740 0.000 0.000 0.215 24 N C 0.019 175.661 175.510 0.219 0.000 0.579 24 N CA 2.298 55.422 53.050 0.123 0.000 4.210 24 N CB -1.309 37.291 38.487 0.188 0.000 0.734 24 N HN 0.633 nan 8.380 nan 0.000 0.239 25 K N 1.844 122.330 120.400 0.144 0.000 2.178 25 K HA -0.058 4.262 4.320 0.000 0.000 0.256 25 K C -0.331 176.318 176.600 0.082 0.000 1.258 25 K CA 0.509 56.838 56.287 0.070 0.000 1.273 25 K CB -1.263 31.244 32.500 0.011 0.000 0.834 25 K HN 0.392 nan 8.250 nan 0.000 0.447 26 F N 2.691 122.675 119.950 0.057 0.000 2.394 26 F HA 0.479 5.006 4.527 0.000 0.000 0.340 26 F C -2.092 173.747 175.800 0.065 0.000 1.105 26 F CA -3.420 54.608 58.000 0.047 0.000 1.124 26 F CB 0.294 39.330 39.000 0.060 0.000 1.145 26 F HN 0.273 nan 8.300 nan 0.000 0.505 27 P HA 0.430 nan 4.420 nan 0.000 0.272 27 P C -0.988 176.453 177.300 0.235 0.000 1.230 27 P CA 0.001 63.140 63.100 0.065 0.000 0.788 27 P CB 1.616 33.344 31.700 0.047 0.000 0.949 28 A N 0.919 123.852 122.820 0.189 0.000 2.467 28 A HA 0.754 5.074 4.320 0.000 0.000 0.301 28 A C -1.436 176.267 177.584 0.197 0.000 1.126 28 A CA -0.476 51.717 52.037 0.260 0.000 0.632 28 A CB 0.632 19.551 19.000 -0.135 0.000 1.331 28 A HN 0.476 nan 8.150 nan 0.000 0.482 29 I N -2.578 118.090 120.570 0.164 0.000 3.102 29 I HA 0.778 4.948 4.170 0.000 0.000 0.310 29 I C -1.008 175.199 176.117 0.151 0.000 1.246 29 I CA -0.845 60.573 61.300 0.196 0.000 0.979 29 I CB 1.817 40.012 38.000 0.325 0.000 1.267 29 I HN 0.468 nan 8.210 nan 0.000 0.451 30 I N 3.783 124.453 120.570 0.167 0.000 2.595 30 I HA 0.366 4.536 4.170 0.000 0.000 0.276 30 I C -1.195 174.963 176.117 0.067 0.000 1.109 30 I CA -0.457 60.890 61.300 0.078 0.000 1.084 30 I CB 0.704 38.775 38.000 0.119 0.000 1.206 30 I HN 0.688 nan 8.210 nan 0.000 0.486 31 Y N 3.486 123.837 120.300 0.084 0.000 2.596 31 Y HA 1.002 5.552 4.550 -0.000 0.000 0.326 31 Y C 0.643 176.571 175.900 0.047 0.000 1.167 31 Y CA -0.827 57.307 58.100 0.057 0.000 1.246 31 Y CB 1.051 39.542 38.460 0.052 0.000 1.347 31 Y HN 0.615 nan 8.280 nan 0.000 0.515 32 G N -1.075 107.861 108.800 0.227 0.000 2.343 32 G HA2 0.434 4.394 3.960 0.000 0.000 0.562 32 G HA3 0.434 4.394 3.960 0.000 0.000 0.562 32 G C -0.034 174.909 174.900 0.072 0.000 1.269 32 G CA -0.169 45.007 45.100 0.128 0.000 1.011 32 G HN 2.258 nan 8.290 nan 0.000 0.498 33 G N -0.491 108.336 108.800 0.044 0.000 2.578 33 G HA2 -0.168 3.792 3.960 0.000 0.000 0.275 33 G HA3 -0.168 3.792 3.960 0.000 0.000 0.275 33 G C 0.994 175.915 174.900 0.035 0.000 1.271 33 G CA 1.399 46.517 45.100 0.029 0.000 0.941 33 G HN 1.465 nan 8.290 nan 0.000 0.564 34 K N 1.198 121.613 120.400 0.025 0.000 2.166 34 K HA 0.110 4.430 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 1.161 57.462 56.287 0.024 0.000 0.969 34 K CB -0.007 32.503 32.500 0.016 0.000 0.761 34 K HN 0.774 nan 8.250 nan 0.000 0.459 35 E N 1.545 121.763 120.200 0.029 0.000 2.392 35 E HA 0.337 4.687 4.350 0.000 0.000 0.259 35 E C -0.455 176.174 176.600 0.049 0.000 1.108 35 E CA -0.638 55.782 56.400 0.033 0.000 0.916 35 E CB 0.628 30.345 29.700 0.027 0.000 0.989 35 E HN 0.077 nan 8.360 nan 0.000 0.432 36 A N 2.596 125.444 122.820 0.048 0.000 2.313 36 A HA 0.322 4.642 4.320 0.000 0.000 0.261 36 A C -2.077 175.558 177.584 0.084 0.000 1.090 36 A CA -1.270 50.804 52.037 0.061 0.000 0.807 36 A CB -0.464 18.562 19.000 0.043 0.000 1.055 36 A HN 0.462 nan 8.150 nan 0.000 0.492 37 P HA 0.152 nan 4.420 nan 0.000 0.264 37 P C -0.849 176.518 177.300 0.112 0.000 1.179 37 P CA 0.138 63.335 63.100 0.162 0.000 0.763 37 P CB 0.224 32.026 31.700 0.170 0.000 0.806 38 L N 3.215 124.509 121.223 0.118 0.000 2.282 38 L HA 0.594 4.934 4.340 0.000 0.000 0.288 38 L C -0.366 176.557 176.870 0.089 0.000 1.033 38 L CA -0.647 54.245 54.840 0.086 0.000 0.807 38 L CB 0.730 42.834 42.059 0.075 0.000 1.209 38 L HN 0.381 nan 8.230 nan 0.000 0.423 39 A N 7.432 130.289 122.820 0.062 0.000 2.366 39 A HA 0.607 4.927 4.320 0.000 0.000 0.322 39 A C -0.198 177.406 177.584 0.032 0.000 1.397 39 A CA -0.580 51.486 52.037 0.049 0.000 0.984 39 A CB -0.578 18.440 19.000 0.031 0.000 1.149 39 A HN 0.652 nan 8.150 nan 0.000 0.540 40 I N -0.562 120.027 120.570 0.031 0.000 3.100 40 I HA 0.721 4.891 4.170 0.000 0.000 0.312 40 I C -0.276 175.816 176.117 -0.041 0.000 1.063 40 I CA -1.206 60.096 61.300 0.004 0.000 1.031 40 I CB 1.539 39.552 38.000 0.022 0.000 1.243 40 I HN 0.694 nan 8.210 nan 0.000 0.483 41 E N 3.063 123.218 120.200 -0.076 0.000 3.626 41 E HA 0.402 4.752 4.350 0.000 0.000 0.245 41 E C -0.848 175.634 176.600 -0.198 0.000 1.236 41 E CA -0.591 55.726 56.400 -0.138 0.000 1.072 41 E CB 0.133 29.788 29.700 -0.074 0.000 1.309 41 E HN 0.588 nan 8.360 nan 0.000 0.400 42 L N -0.746 120.295 121.223 -0.303 0.000 2.483 42 L HA 0.259 4.599 4.340 0.000 0.000 0.276 42 L C 0.765 177.438 176.870 -0.328 0.000 1.213 42 L CA -0.502 54.175 54.840 -0.272 0.000 0.843 42 L CB 0.299 42.221 42.059 -0.229 0.000 1.107 42 L HN 0.319 nan 8.230 nan 0.000 0.487 43 D N -0.060 120.289 120.400 -0.086 0.000 2.400 43 D HA -0.089 4.551 4.640 0.000 0.000 0.238 43 D C 0.536 176.990 176.300 0.257 0.000 1.157 43 D CA 0.055 54.088 54.000 0.055 0.000 0.889 43 D CB 0.986 41.828 40.800 0.070 0.000 1.199 43 D HN 0.758 nan 8.370 nan 0.000 0.436 44 H N 2.447 121.696 119.070 0.299 0.000 2.320 44 H HA -0.081 4.475 4.556 -0.000 0.000 0.312 44 H C 1.276 176.724 175.328 0.201 0.000 1.051 44 H CA 1.891 58.197 56.048 0.430 0.000 1.339 44 H CB -0.344 29.571 29.762 0.255 0.000 1.437 44 H HN 0.481 nan 8.280 nan 0.000 0.538 45 D N 0.011 120.407 120.400 -0.008 0.000 2.339 45 D HA -0.236 4.404 4.640 0.000 0.000 0.189 45 D C 2.017 178.259 176.300 -0.097 0.000 1.022 45 D CA 1.937 55.873 54.000 -0.107 0.000 0.884 45 D CB -0.032 40.774 40.800 0.010 0.000 0.916 45 D HN 0.186 nan 8.370 nan 0.000 0.453 46 K N 0.172 120.569 120.400 -0.005 0.000 1.969 46 K HA -0.095 4.225 4.320 0.000 0.000 0.216 46 K C 2.238 178.829 176.600 -0.015 0.000 1.048 46 K CA 0.682 56.975 56.287 0.010 0.000 0.948 46 K CB -0.959 31.572 32.500 0.051 0.000 0.726 46 K HN 0.055 nan 8.250 nan 0.000 0.442 47 V N 1.054 120.999 119.914 0.052 0.000 2.469 47 V HA -0.249 3.871 4.120 0.000 0.000 0.251 47 V C 2.243 178.209 176.094 -0.212 0.000 1.064 47 V CA 1.815 64.134 62.300 0.032 0.000 1.066 47 V CB -0.546 31.494 31.823 0.362 0.000 0.667 47 V HN 0.328 nan 8.190 nan 0.000 0.461 48 M N 1.307 120.741 119.600 -0.277 0.000 2.149 48 M HA -0.197 4.283 4.480 0.000 0.000 0.261 48 M C 1.726 177.837 176.300 -0.314 0.000 1.064 48 M CA 1.903 56.944 55.300 -0.432 0.000 1.102 48 M CB -1.089 31.086 32.600 -0.708 0.000 1.369 48 M HN 0.478 nan 8.290 nan 0.000 0.408 49 N N -1.303 117.257 118.700 -0.233 0.000 2.376 49 N HA -0.020 4.720 4.740 0.000 0.000 0.177 49 N C 1.667 177.071 175.510 -0.177 0.000 1.024 49 N CA 1.076 54.031 53.050 -0.158 0.000 0.893 49 N CB -0.117 38.320 38.487 -0.085 0.000 0.980 49 N HN 0.410 nan 8.380 nan 0.000 0.439 50 M N 1.031 120.471 119.600 -0.267 0.000 2.159 50 M HA -0.202 4.278 4.480 0.000 0.000 0.263 50 M C 2.168 178.013 176.300 -0.758 0.000 1.063 50 M CA 1.573 56.680 55.300 -0.322 0.000 1.110 50 M CB -0.192 32.223 32.600 -0.308 0.000 1.374 50 M HN 0.166 nan 8.290 nan 0.000 0.411 51 Q N 0.238 119.372 119.800 -1.111 0.000 2.369 51 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 51 Q C 1.662 177.588 176.000 -0.123 0.000 0.963 51 Q CA 1.498 56.785 55.803 -0.859 0.000 0.894 51 Q CB -0.683 27.712 28.738 -0.572 0.000 0.965 51 Q HN 0.391 nan 8.270 nan 0.000 0.475 52 A N 0.819 123.563 122.820 -0.127 0.000 2.070 52 A HA -0.063 4.257 4.320 0.000 0.000 0.220 52 A C 0.681 178.310 177.584 0.074 0.000 1.159 52 A CA 0.751 52.783 52.037 -0.009 0.000 0.656 52 A CB -0.158 18.823 19.000 -0.031 0.000 0.800 52 A HN 0.121 nan 8.150 nan 0.000 0.453 53 K N 0.065 120.538 120.400 0.121 0.000 2.234 53 K HA 0.483 4.803 4.320 0.000 0.000 0.277 53 K C 1.109 177.885 176.600 0.294 0.000 1.038 53 K CA 0.418 56.833 56.287 0.213 0.000 0.888 53 K CB 1.283 33.969 32.500 0.310 0.000 1.091 53 K HN 0.161 nan 8.250 nan 0.000 0.467 54 A N 3.895 126.864 122.820 0.247 0.000 2.009 54 A HA -0.254 4.066 4.320 0.000 0.000 0.222 54 A C 1.584 179.363 177.584 0.324 0.000 1.175 54 A CA 1.847 54.050 52.037 0.275 0.000 0.651 54 A CB -0.297 18.806 19.000 0.171 0.000 0.815 54 A HN 0.760 nan 8.150 nan 0.000 0.459 55 E N -1.120 119.274 120.200 0.324 0.000 2.209 55 E HA -0.162 4.188 4.350 0.000 0.000 0.196 55 E C 1.431 178.237 176.600 0.344 0.000 0.993 55 E CA 0.950 57.571 56.400 0.367 0.000 0.819 55 E CB -0.543 29.410 29.700 0.421 0.000 0.745 55 E HN 0.700 nan 8.360 nan 0.000 0.477 56 F N -0.239 119.693 119.950 -0.030 0.000 2.307 56 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 56 F C 0.591 175.997 175.800 -0.658 0.000 1.076 56 F CA 1.128 58.693 58.000 -0.726 0.000 1.383 56 F CB 0.121 38.652 39.000 -0.782 0.000 1.055 56 F HN 0.036 nan 8.300 nan 0.000 0.526 57 Y N -1.704 118.599 120.300 0.005 0.000 2.716 57 Y HA 0.285 4.835 4.550 0.000 0.000 0.260 57 Y C 1.176 177.071 175.900 -0.009 0.000 1.141 57 Y CA -0.060 58.023 58.100 -0.028 0.000 1.168 57 Y CB 0.081 38.575 38.460 0.057 0.000 1.189 57 Y HN -0.091 nan 8.280 nan 0.000 0.549 58 S N -1.577 114.180 115.700 0.096 0.000 2.648 58 S HA 0.053 4.522 4.470 0.000 0.000 0.270 58 S C 0.142 174.773 174.600 0.051 0.000 1.080 58 S CA -0.311 57.941 58.200 0.087 0.000 1.159 58 S CB 1.206 64.476 63.200 0.117 0.000 1.091 58 S HN 0.284 nan 8.310 nan 0.000 0.605 59 E N 1.816 122.046 120.200 0.050 0.000 2.235 59 E HA 0.389 4.739 4.350 0.000 0.000 0.265 59 E C -0.884 175.692 176.600 -0.041 0.000 0.940 59 E CA -0.537 55.895 56.400 0.054 0.000 0.819 59 E CB 2.001 31.812 29.700 0.186 0.000 1.206 59 E HN -0.029 nan 8.360 nan 0.000 0.409 60 V N 5.282 125.170 119.914 -0.044 0.000 2.242 60 V HA 0.066 4.186 4.120 0.000 0.000 0.242 60 V C 0.793 176.804 176.094 -0.137 0.000 1.240 60 V CA -0.021 62.212 62.300 -0.112 0.000 1.211 60 V CB -1.376 30.397 31.823 -0.084 0.000 1.338 60 V HN 0.466 nan 8.190 nan 0.000 0.499 61 L N 3.424 124.483 121.223 -0.274 0.000 2.517 61 L HA 0.136 4.476 4.340 0.000 0.000 0.294 61 L C 0.861 177.570 176.870 -0.267 0.000 1.264 61 L CA 0.633 55.277 54.840 -0.327 0.000 0.839 61 L CB -0.216 41.385 42.059 -0.763 0.000 1.098 61 L HN 0.702 nan 8.230 nan 0.000 0.525 62 T N -0.584 113.868 114.554 -0.169 0.000 2.864 62 T HA 0.667 5.017 4.350 0.000 0.000 0.299 62 T C -0.687 173.939 174.700 -0.124 0.000 1.011 62 T CA -0.698 61.322 62.100 -0.134 0.000 0.975 62 T CB 0.812 69.649 68.868 -0.052 0.000 0.962 62 T HN 0.249 nan 8.240 nan 0.000 0.448 63 I N 3.665 124.142 120.570 -0.156 0.000 2.321 63 I HA 0.444 4.614 4.170 0.000 0.000 0.291 63 I C -0.108 175.987 176.117 -0.036 0.000 0.998 63 I CA -0.901 60.349 61.300 -0.084 0.000 1.227 63 I CB 1.801 39.754 38.000 -0.079 0.000 1.368 63 I HN 0.472 nan 8.210 nan 0.000 0.466 64 V N 7.174 127.083 119.914 -0.009 0.000 2.370 64 V HA 0.644 4.764 4.120 0.000 0.000 0.279 64 V C -0.219 175.878 176.094 0.006 0.000 1.029 64 V CA -0.629 61.669 62.300 -0.003 0.000 0.870 64 V CB 1.453 33.277 31.823 0.002 0.000 0.984 64 V HN 0.554 nan 8.190 nan 0.000 0.451 65 V N 0.781 120.697 119.914 0.004 0.000 2.668 65 V HA 0.664 4.784 4.120 0.000 0.000 0.304 65 V C -0.163 175.934 176.094 0.005 0.000 1.071 65 V CA -0.813 61.492 62.300 0.008 0.000 0.894 65 V CB 1.626 33.458 31.823 0.014 0.000 1.008 65 V HN 0.761 nan 8.190 nan 0.000 0.425 66 D N 2.739 123.142 120.400 0.005 0.000 2.835 66 D HA -0.143 4.497 4.640 0.000 0.000 0.230 66 D C 1.339 177.640 176.300 0.003 0.000 1.130 66 D CA 2.423 56.425 54.000 0.004 0.000 0.738 66 D CB -1.098 39.705 40.800 0.005 0.000 1.090 66 D HN 2.111 nan 8.370 nan 0.000 0.433 67 G N -0.400 108.401 108.800 0.002 0.000 2.498 67 G HA2 -0.366 3.594 3.960 0.000 0.000 0.229 67 G HA3 -0.366 3.594 3.960 0.000 0.000 0.229 67 G C 0.397 175.296 174.900 -0.001 0.000 1.156 67 G CA 1.063 46.164 45.100 0.001 0.000 0.680 67 G HN 0.701 nan 8.290 nan 0.000 0.512 68 K N 1.357 121.756 120.400 -0.002 0.000 2.177 68 K HA 0.741 5.061 4.320 0.000 0.000 0.238 68 K C 0.168 176.764 176.600 -0.008 0.000 1.015 68 K CA -0.209 56.075 56.287 -0.005 0.000 0.922 68 K CB 1.697 34.194 32.500 -0.005 0.000 1.127 68 K HN 0.519 nan 8.250 nan 0.000 0.469 69 E N 0.294 120.486 120.200 -0.014 0.000 2.437 69 E HA 0.252 4.602 4.350 0.000 0.000 0.253 69 E C 0.463 177.044 176.600 -0.031 0.000 0.905 69 E CA -0.733 55.654 56.400 -0.023 0.000 0.871 69 E CB 0.721 30.404 29.700 -0.028 0.000 1.649 69 E HN 0.621 nan 8.360 nan 0.000 0.422 70 I N -3.642 116.898 120.570 -0.050 0.000 5.183 70 I HA 0.266 4.436 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 -0.196 61.068 61.300 -0.059 0.000 1.473 70 I CB -0.714 37.253 38.000 -0.056 0.000 1.569 70 I HN 0.555 nan 8.210 nan 0.000 0.544 71 K N 3.280 123.610 120.400 -0.115 0.000 5.728 71 K HA -0.079 4.241 4.320 0.000 0.000 0.427 71 K C -0.284 176.212 176.600 -0.174 0.000 1.056 71 K CA 0.812 57.014 56.287 -0.142 0.000 1.274 71 K CB -1.253 31.192 32.500 -0.092 0.000 1.831 71 K HN 0.539 nan 8.250 nan 0.000 0.384 72 V N -1.481 118.269 119.914 -0.274 0.000 3.001 72 V HA 0.555 4.675 4.120 0.000 0.000 0.314 72 V C 0.241 176.110 176.094 -0.376 0.000 1.099 72 V CA -1.280 60.856 62.300 -0.274 0.000 0.989 72 V CB 2.147 33.823 31.823 -0.245 0.000 1.040 72 V HN 0.393 nan 8.190 nan 0.000 0.434 73 K N 1.420 121.662 120.400 -0.262 0.000 2.168 73 K HA 0.705 5.025 4.320 0.000 0.000 0.258 73 K C 0.037 176.510 176.600 -0.211 0.000 1.010 73 K CA 0.051 56.188 56.287 -0.250 0.000 0.929 73 K CB 1.539 33.958 32.500 -0.135 0.000 0.998 73 K HN 1.083 nan 8.250 nan 0.000 0.479 74 A N 2.189 124.906 122.820 -0.172 0.000 2.289 74 A HA 0.092 4.412 4.320 0.000 0.000 0.298 74 A C 0.585 178.232 177.584 0.105 0.000 1.208 74 A CA -0.413 51.675 52.037 0.085 0.000 0.845 74 A CB 1.075 20.056 19.000 -0.032 0.000 1.125 74 A HN 0.683 nan 8.150 nan 0.000 0.517 75 Q N 0.787 120.656 119.800 0.115 0.000 1.940 75 Q HA 0.036 4.376 4.340 0.000 0.000 0.200 75 Q C 0.017 176.089 176.000 0.121 0.000 0.977 75 Q CA 1.371 57.229 55.803 0.092 0.000 0.841 75 Q CB -0.019 28.765 28.738 0.077 0.000 0.901 75 Q HN 0.906 nan 8.270 nan 0.000 0.446 76 D N -1.387 119.073 120.400 0.100 0.000 2.621 76 D HA 0.497 5.137 4.640 0.000 0.000 0.255 76 D C -1.522 174.818 176.300 0.067 0.000 1.122 76 D CA -0.740 53.311 54.000 0.086 0.000 1.096 76 D CB 1.940 42.782 40.800 0.070 0.000 1.282 76 D HN -0.033 nan 8.370 nan 0.000 0.619 77 V N 0.429 120.374 119.914 0.053 0.000 2.891 77 V HA 0.416 4.536 4.120 0.000 0.000 0.304 77 V C -1.975 174.127 176.094 0.013 0.000 1.171 77 V CA -0.409 61.915 62.300 0.039 0.000 0.943 77 V CB 1.847 33.764 31.823 0.157 0.000 1.037 77 V HN 0.556 nan 8.190 nan 0.000 0.427 78 Q N 6.220 126.019 119.800 -0.002 0.000 2.456 78 Q HA 0.493 4.833 4.340 0.000 0.000 0.252 78 Q C -0.234 175.763 176.000 -0.003 0.000 1.042 78 Q CA -0.585 55.232 55.803 0.024 0.000 0.766 78 Q CB 1.418 30.212 28.738 0.093 0.000 1.196 78 Q HN 0.816 nan 8.270 nan 0.000 0.504 79 R N 0.166 120.659 120.500 -0.012 0.000 2.553 79 R HA 0.388 4.728 4.340 0.000 0.000 0.263 79 R C -0.307 175.994 176.300 0.001 0.000 1.066 79 R CA -0.862 55.228 56.100 -0.017 0.000 1.135 79 R CB 0.731 31.025 30.300 -0.010 0.000 1.148 79 R HN 0.458 nan 8.270 nan 0.000 0.558 80 H N 0.666 119.687 119.070 -0.082 0.000 2.897 80 H HA 0.051 4.607 4.556 -0.000 0.000 0.347 80 H C -1.576 173.723 175.328 -0.047 0.000 1.068 80 H CA -0.887 55.101 56.048 -0.099 0.000 1.426 80 H CB 1.108 30.754 29.762 -0.193 0.000 1.410 80 H HN 0.403 nan 8.280 nan 0.000 0.597 81 P HA -0.166 nan 4.420 nan 0.000 0.217 81 P C -0.463 177.068 177.300 0.384 0.000 1.148 81 P CA 1.806 64.995 63.100 0.148 0.000 0.828 81 P CB 0.078 31.860 31.700 0.137 0.000 0.783 82 Y N -5.759 114.762 120.300 0.368 0.000 2.861 82 Y HA 0.471 5.021 4.550 0.000 0.000 0.284 82 Y C -0.027 175.907 175.900 0.056 0.000 1.006 82 Y CA -0.824 57.381 58.100 0.174 0.000 1.245 82 Y CB 0.023 38.552 38.460 0.116 0.000 1.415 82 Y HN -0.362 nan 8.280 nan 0.000 0.586 83 K N 2.766 122.917 120.400 -0.414 0.000 2.206 83 K HA 0.426 4.746 4.320 0.000 0.000 0.264 83 K C -2.802 173.648 176.600 -0.251 0.000 0.967 83 K CA -2.286 53.632 56.287 -0.615 0.000 0.844 83 K CB 1.442 33.120 32.500 -1.368 0.000 1.099 83 K HN -0.186 nan 8.250 nan 0.000 0.441 84 P HA -0.098 nan 4.420 nan 0.000 0.240 84 P C -1.442 175.839 177.300 -0.033 0.000 1.594 84 P CA 0.595 63.654 63.100 -0.068 0.000 1.184 84 P CB -0.302 31.366 31.700 -0.055 0.000 1.915 85 K N 0.081 120.471 120.400 -0.017 0.000 2.642 85 K HA 0.415 4.736 4.320 0.000 0.000 0.290 85 K C -1.466 175.142 176.600 0.013 0.000 1.006 85 K CA -1.050 55.280 56.287 0.073 0.000 0.869 85 K CB 0.578 33.085 32.500 0.012 0.000 1.499 85 K HN -0.090 nan 8.250 nan 0.000 0.403 86 L N 0.638 121.858 121.223 -0.005 0.000 2.400 86 L HA 0.419 4.759 4.340 0.000 0.000 0.264 86 L C 0.941 177.653 176.870 -0.264 0.000 1.061 86 L CA -0.580 54.132 54.840 -0.212 0.000 0.799 86 L CB 1.089 42.865 42.059 -0.471 0.000 1.240 86 L HN 0.789 nan 8.230 nan 0.000 0.461 87 Q N -1.101 118.614 119.800 -0.141 0.000 2.384 87 Q HA 0.171 4.511 4.340 0.000 0.000 0.264 87 Q C -0.748 175.395 176.000 0.237 0.000 0.825 87 Q CA -0.069 55.742 55.803 0.014 0.000 0.984 87 Q CB 1.369 30.117 28.738 0.017 0.000 1.183 87 Q HN 0.643 nan 8.270 nan 0.000 0.537 88 H N 0.000 119.129 119.070 0.097 0.000 3.156 88 H HA 0.380 4.936 4.556 0.000 0.000 0.319 88 H C -1.936 173.457 175.328 0.109 0.000 1.067 88 H CA -1.128 55.029 56.048 0.182 0.000 1.417 88 H CB 0.655 30.476 29.762 0.098 0.000 2.050 88 H HN 0.123 nan 8.280 nan 0.000 0.473 89 I N 0.836 121.123 120.570 -0.473 0.000 2.693 89 I HA 0.609 4.779 4.170 0.000 0.000 0.303 89 I C -0.907 174.757 176.117 -0.756 0.000 1.025 89 I CA -0.702 60.294 61.300 -0.506 0.000 1.086 89 I CB 2.084 39.938 38.000 -0.243 0.000 1.268 89 I HN 0.468 nan 8.210 nan 0.000 0.440 90 D N 4.776 124.913 120.400 -0.438 0.000 2.303 90 D HA 0.486 5.126 4.640 0.000 0.000 0.236 90 D C -1.184 175.039 176.300 -0.129 0.000 1.068 90 D CA 0.278 54.152 54.000 -0.211 0.000 0.830 90 D CB 1.016 41.854 40.800 0.063 0.000 1.109 90 D HN 0.405 nan 8.370 nan 0.000 0.496 91 F N 1.461 121.304 119.950 -0.178 0.000 2.444 91 F HA 0.398 4.925 4.527 -0.000 0.000 0.342 91 F C 0.097 175.623 175.800 -0.456 0.000 1.121 91 F CA -1.343 56.506 58.000 -0.251 0.000 0.997 91 F CB 1.693 40.586 39.000 -0.177 0.000 1.130 91 F HN 0.050 nan 8.300 nan 0.000 0.454 92 V N 6.024 125.823 119.914 -0.192 0.000 2.398 92 V HA 0.419 4.539 4.120 0.000 0.000 0.286 92 V C 0.135 176.117 176.094 -0.187 0.000 1.026 92 V CA -0.857 61.248 62.300 -0.325 0.000 0.868 92 V CB 1.042 32.740 31.823 -0.208 0.000 0.982 92 V HN 0.635 nan 8.190 nan 0.000 0.443 93 R N 4.910 125.314 120.500 -0.159 0.000 2.486 93 R HA 0.059 4.399 4.340 0.000 0.000 0.304 93 R C 0.770 177.021 176.300 -0.082 0.000 0.913 93 R CA 0.767 56.811 56.100 -0.094 0.000 1.124 93 R CB -0.116 30.157 30.300 -0.045 0.000 0.891 93 R HN 0.965 nan 8.270 nan 0.000 0.410 94 A N 0.000 122.766 122.820 -0.091 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 94 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486