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 1vs8_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 0.000 176.177 176.300 -0.204 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 F N 1.409 121.330 119.950 -0.048 0.000 2.429 2 F HA 0.491 5.018 4.527 -0.000 0.000 0.348 2 F C 0.623 176.395 175.800 -0.046 0.000 1.109 2 F CA 0.105 58.092 58.000 -0.022 0.000 1.232 2 F CB 1.366 40.366 39.000 0.001 0.000 1.157 2 F HN 0.366 nan 8.300 nan 0.000 0.564 3 T N 4.781 119.458 114.554 0.204 0.000 2.833 3 T HA 0.583 4.933 4.350 -0.000 0.000 0.297 3 T C -0.607 174.130 174.700 0.062 0.000 1.015 3 T CA -0.332 61.814 62.100 0.078 0.000 0.963 3 T CB 0.441 69.337 68.868 0.048 0.000 0.955 3 T HN 0.133 nan 8.240 nan 0.000 0.449 4 I N 3.773 124.353 120.570 0.017 0.000 2.362 4 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 4 I C 0.298 176.397 176.117 -0.029 0.000 0.994 4 I CA -0.683 60.623 61.300 0.011 0.000 1.158 4 I CB 1.185 39.202 38.000 0.028 0.000 1.315 4 I HN 0.430 nan 8.210 nan 0.000 0.451 5 N N 4.638 123.328 118.700 -0.017 0.000 2.518 5 N HA 0.814 5.554 4.740 -0.000 0.000 0.283 5 N C -0.778 174.709 175.510 -0.038 0.000 1.119 5 N CA 0.087 53.119 53.050 -0.029 0.000 0.983 5 N CB 1.645 40.121 38.487 -0.017 0.000 1.139 5 N HN 0.812 nan 8.380 nan 0.000 0.465 6 A N 1.617 124.411 122.820 -0.044 0.000 2.506 6 A HA 0.622 4.942 4.320 -0.000 0.000 0.305 6 A C -1.724 175.838 177.584 -0.035 0.000 1.166 6 A CA -0.584 51.425 52.037 -0.046 0.000 0.638 6 A CB 1.270 20.240 19.000 -0.051 0.000 1.336 6 A HN 0.675 nan 8.150 nan 0.000 0.493 7 E N -0.517 119.665 120.200 -0.029 0.000 2.401 7 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 7 E C -0.359 176.237 176.600 -0.006 0.000 1.039 7 E CA -0.315 56.074 56.400 -0.017 0.000 0.814 7 E CB 0.802 30.492 29.700 -0.016 0.000 1.275 7 E HN 1.726 nan 8.360 nan 0.000 0.448 8 V N -0.222 119.693 119.914 0.002 0.000 3.367 8 V HA 0.232 4.352 4.120 -0.000 0.000 0.304 8 V C 0.469 176.571 176.094 0.013 0.000 1.131 8 V CA -0.261 62.048 62.300 0.014 0.000 1.233 8 V CB -0.172 31.660 31.823 0.014 0.000 1.021 8 V HN 0.618 nan 8.190 nan 0.000 0.497 9 R N 1.588 122.102 120.500 0.023 0.000 2.500 9 R HA 0.364 4.704 4.340 -0.000 0.000 0.277 9 R C 0.667 176.977 176.300 0.017 0.000 1.026 9 R CA -0.725 55.388 56.100 0.021 0.000 1.058 9 R CB 1.114 31.434 30.300 0.033 0.000 1.078 9 R HN 0.741 nan 8.270 nan 0.000 0.509 10 K N 1.167 121.575 120.400 0.013 0.000 2.098 10 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 10 K C 0.362 176.969 176.600 0.012 0.000 1.051 10 K CA 1.194 57.487 56.287 0.010 0.000 0.957 10 K CB 0.277 32.782 32.500 0.007 0.000 0.738 10 K HN 0.544 nan 8.250 nan 0.000 0.447 11 E N -0.454 119.754 120.200 0.014 0.000 2.469 11 E HA 0.299 4.649 4.350 -0.000 0.000 0.237 11 E C -1.257 175.353 176.600 0.017 0.000 0.840 11 E CA -0.969 55.439 56.400 0.013 0.000 0.894 11 E CB 1.461 31.167 29.700 0.010 0.000 1.681 11 E HN 0.057 nan 8.360 nan 0.000 0.401 12 Q N -0.282 119.526 119.800 0.013 0.000 2.638 12 Q HA 0.549 4.889 4.340 -0.000 0.000 0.227 12 Q C -0.727 175.275 176.000 0.003 0.000 0.842 12 Q CA -0.666 55.145 55.803 0.013 0.000 1.095 12 Q CB 1.128 29.876 28.738 0.017 0.000 1.595 12 Q HN 0.726 nan 8.270 nan 0.000 0.511 13 G N 1.492 110.292 108.800 -0.000 0.000 2.345 13 G HA2 0.013 3.973 3.960 -0.000 0.000 0.285 13 G HA3 0.013 3.973 3.960 -0.000 0.000 0.285 13 G C -0.518 174.380 174.900 -0.004 0.000 1.297 13 G CA -0.184 44.912 45.100 -0.007 0.000 0.875 13 G HN 0.549 nan 8.290 nan 0.000 0.506 14 K N -0.401 119.996 120.400 -0.005 0.000 1.972 14 K HA -0.100 4.220 4.320 -0.000 0.000 0.227 14 K C 2.497 179.100 176.600 0.005 0.000 1.046 14 K CA 2.863 59.150 56.287 -0.001 0.000 1.013 14 K CB -1.181 31.318 32.500 -0.001 0.000 0.741 14 K HN 0.845 nan 8.250 nan 0.000 0.446 15 G N 0.375 109.177 108.800 0.004 0.000 2.556 15 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 15 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 15 G C 1.574 176.479 174.900 0.008 0.000 1.156 15 G CA 1.879 46.983 45.100 0.006 0.000 0.766 15 G HN 0.637 nan 8.290 nan 0.000 0.583 16 A N 1.273 124.098 122.820 0.009 0.000 1.836 16 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 16 A C 2.829 180.423 177.584 0.018 0.000 1.214 16 A CA 3.528 55.572 52.037 0.012 0.000 0.636 16 A CB -1.315 17.692 19.000 0.012 0.000 0.847 16 A HN 1.034 nan 8.150 nan 0.000 0.451 17 S N 0.150 115.863 115.700 0.022 0.000 2.369 17 S HA -0.310 4.160 4.470 -0.000 0.000 0.225 17 S C 1.980 176.603 174.600 0.038 0.000 1.043 17 S CA 1.655 59.877 58.200 0.037 0.000 1.074 17 S CB -0.788 62.433 63.200 0.035 0.000 0.962 17 S HN 0.542 nan 8.310 nan 0.000 0.433 18 R N 1.542 122.058 120.500 0.028 0.000 2.133 18 R HA -0.059 4.281 4.340 -0.000 0.000 0.247 18 R C 2.506 178.816 176.300 0.017 0.000 1.151 18 R CA 1.725 57.839 56.100 0.024 0.000 0.971 18 R CB -0.678 29.632 30.300 0.017 0.000 0.866 18 R HN 0.577 nan 8.270 nan 0.000 0.447 19 R N 0.300 120.809 120.500 0.015 0.000 2.189 19 R HA 0.070 4.410 4.340 -0.000 0.000 0.218 19 R C 2.308 178.614 176.300 0.009 0.000 1.074 19 R CA 0.573 56.678 56.100 0.009 0.000 0.991 19 R CB -0.053 30.252 30.300 0.007 0.000 0.883 19 R HN 0.204 nan 8.270 nan 0.000 0.457 20 L N -0.510 120.724 121.223 0.019 0.000 2.071 20 L HA -0.004 4.336 4.340 -0.000 0.000 0.201 20 L C 2.565 179.450 176.870 0.025 0.000 1.076 20 L CA 0.896 55.748 54.840 0.020 0.000 0.755 20 L CB -0.519 41.556 42.059 0.027 0.000 0.915 20 L HN 0.077 nan 8.230 nan 0.000 0.445 21 R N 0.891 121.422 120.500 0.051 0.000 2.200 21 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 21 R C 1.923 178.202 176.300 -0.035 0.000 1.127 21 R CA 1.136 57.266 56.100 0.049 0.000 0.989 21 R CB -0.115 30.237 30.300 0.087 0.000 0.869 21 R HN 0.363 nan 8.270 nan 0.000 0.459 22 A N -0.463 122.343 122.820 -0.023 0.000 2.239 22 A HA 0.167 4.487 4.320 -0.000 0.000 0.209 22 A C 1.270 178.831 177.584 -0.039 0.000 1.171 22 A CA 1.026 53.039 52.037 -0.040 0.000 0.768 22 A CB 0.025 19.013 19.000 -0.020 0.000 0.790 22 A HN 0.395 nan 8.150 nan 0.000 0.478 23 A N -0.708 122.094 122.820 -0.029 0.000 2.568 23 A HA 0.432 4.752 4.320 -0.000 0.000 0.287 23 A C 0.269 177.849 177.584 -0.007 0.000 0.967 23 A CA -0.199 51.827 52.037 -0.018 0.000 1.004 23 A CB -0.069 18.927 19.000 -0.007 0.000 1.233 23 A HN 0.274 nan 8.150 nan 0.000 0.513 24 N N 0.404 119.091 118.700 -0.022 0.000 2.753 24 N HA -0.130 4.610 4.740 -0.000 0.000 0.252 24 N C -0.290 175.281 175.510 0.102 0.000 1.071 24 N CA 1.414 54.494 53.050 0.049 0.000 0.690 24 N CB -0.864 37.672 38.487 0.082 0.000 0.906 24 N HN 0.761 nan 8.380 nan 0.000 0.552 25 K N 1.223 121.672 120.400 0.082 0.000 3.429 25 K HA 0.081 4.401 4.320 -0.000 0.000 0.166 25 K C -0.177 176.410 176.600 -0.021 0.000 1.079 25 K CA -0.509 55.766 56.287 -0.020 0.000 0.750 25 K CB -0.126 32.357 32.500 -0.028 0.000 0.883 25 K HN 0.186 nan 8.250 nan 0.000 0.549 26 F N 1.388 121.407 119.950 0.116 0.000 2.578 26 F HA 0.310 4.837 4.527 -0.000 0.000 0.381 26 F C -2.135 173.737 175.800 0.120 0.000 1.069 26 F CA -2.184 55.885 58.000 0.116 0.000 1.231 26 F CB -0.270 38.823 39.000 0.156 0.000 1.086 26 F HN 0.074 nan 8.300 nan 0.000 0.564 27 P HA 0.284 nan 4.420 nan 0.000 0.276 27 P C -0.873 176.634 177.300 0.344 0.000 1.243 27 P CA 0.002 63.205 63.100 0.171 0.000 0.768 27 P CB 1.403 33.195 31.700 0.154 0.000 0.856 28 A N 3.921 126.875 122.820 0.224 0.000 2.312 28 A HA 0.816 5.136 4.320 -0.000 0.000 0.310 28 A C -0.690 177.042 177.584 0.247 0.000 1.139 28 A CA -0.637 51.517 52.037 0.195 0.000 0.886 28 A CB 0.808 19.915 19.000 0.179 0.000 1.350 28 A HN 0.513 nan 8.150 nan 0.000 0.479 29 I N -1.344 119.344 120.570 0.197 0.000 3.074 29 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 29 I C -1.507 174.778 176.117 0.280 0.000 1.153 29 I CA -0.847 60.625 61.300 0.286 0.000 0.993 29 I CB 2.044 40.286 38.000 0.403 0.000 1.237 29 I HN 0.496 nan 8.210 nan 0.000 0.443 30 I N 6.479 127.200 120.570 0.253 0.000 2.560 30 I HA 0.306 4.476 4.170 -0.000 0.000 0.283 30 I C -1.600 174.596 176.117 0.132 0.000 1.115 30 I CA -0.520 60.860 61.300 0.133 0.000 1.066 30 I CB 1.236 39.301 38.000 0.109 0.000 1.221 30 I HN 0.518 nan 8.210 nan 0.000 0.450 31 Y N 3.312 123.674 120.300 0.103 0.000 2.634 31 Y HA 0.976 5.526 4.550 -0.000 0.000 0.340 31 Y C 0.077 176.012 175.900 0.058 0.000 1.058 31 Y CA -1.786 56.356 58.100 0.070 0.000 1.081 31 Y CB 1.946 40.446 38.460 0.066 0.000 1.295 31 Y HN 0.656 nan 8.280 nan 0.000 0.487 32 G N -0.025 108.922 108.800 0.244 0.000 3.162 32 G HA2 0.538 4.498 3.960 -0.000 0.000 0.599 32 G HA3 0.538 4.498 3.960 -0.000 0.000 0.599 32 G C -0.334 174.617 174.900 0.085 0.000 1.335 32 G CA -0.152 45.036 45.100 0.147 0.000 1.091 32 G HN 2.455 nan 8.290 nan 0.000 0.570 33 G N 1.265 110.111 108.800 0.077 0.000 2.416 33 G HA2 0.088 4.048 3.960 -0.000 0.000 0.203 33 G HA3 0.088 4.048 3.960 -0.000 0.000 0.203 33 G C 0.714 175.643 174.900 0.048 0.000 1.227 33 G CA 0.455 45.585 45.100 0.050 0.000 1.041 33 G HN 1.260 nan 8.290 nan 0.000 0.546 34 K N 0.373 120.794 120.400 0.035 0.000 2.352 34 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 34 K C 0.509 177.129 176.600 0.033 0.000 1.038 34 K CA 0.091 56.397 56.287 0.031 0.000 1.023 34 K CB 0.042 32.555 32.500 0.022 0.000 0.840 34 K HN 0.413 nan 8.250 nan 0.000 0.519 35 E N 1.591 121.812 120.200 0.035 0.000 2.366 35 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 35 E C -0.684 175.946 176.600 0.051 0.000 1.015 35 E CA -0.115 56.306 56.400 0.035 0.000 0.906 35 E CB 1.132 30.848 29.700 0.028 0.000 0.979 35 E HN 0.260 nan 8.360 nan 0.000 0.443 36 A N 6.084 128.931 122.820 0.045 0.000 2.565 36 A HA 0.137 4.457 4.320 -0.000 0.000 0.237 36 A C -1.969 175.660 177.584 0.075 0.000 1.053 36 A CA -0.860 51.209 52.037 0.054 0.000 0.755 36 A CB -0.406 18.618 19.000 0.040 0.000 0.980 36 A HN 0.362 nan 8.150 nan 0.000 0.506 37 P HA 0.140 nan 4.420 nan 0.000 0.264 37 P C -0.709 176.661 177.300 0.117 0.000 1.179 37 P CA 0.124 63.312 63.100 0.147 0.000 0.763 37 P CB 0.280 32.073 31.700 0.155 0.000 0.806 38 L N 3.059 124.360 121.223 0.131 0.000 2.313 38 L HA 0.650 4.990 4.340 -0.000 0.000 0.283 38 L C -0.619 176.328 176.870 0.129 0.000 1.013 38 L CA -0.681 54.219 54.840 0.101 0.000 0.816 38 L CB 1.009 43.110 42.059 0.070 0.000 1.236 38 L HN 0.382 nan 8.230 nan 0.000 0.419 39 A N 7.339 130.222 122.820 0.105 0.000 2.273 39 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 39 A C -0.204 177.432 177.584 0.086 0.000 1.358 39 A CA -0.584 51.522 52.037 0.115 0.000 0.910 39 A CB -0.320 18.737 19.000 0.095 0.000 1.159 39 A HN 0.780 nan 8.150 nan 0.000 0.526 40 I N -1.306 119.323 120.570 0.097 0.000 3.449 40 I HA 0.709 4.879 4.170 -0.000 0.000 0.294 40 I C -0.401 175.734 176.117 0.030 0.000 1.163 40 I CA -1.075 60.257 61.300 0.054 0.000 1.010 40 I CB 1.831 39.857 38.000 0.044 0.000 1.307 40 I HN 0.510 nan 8.210 nan 0.000 0.518 41 E N 2.559 122.747 120.200 -0.021 0.000 3.108 41 E HA 0.419 4.769 4.350 -0.000 0.000 0.228 41 E C -0.897 175.611 176.600 -0.154 0.000 1.176 41 E CA -0.428 55.926 56.400 -0.076 0.000 0.881 41 E CB 1.093 30.767 29.700 -0.043 0.000 1.354 41 E HN 0.424 nan 8.360 nan 0.000 0.400 42 L N 0.460 121.520 121.223 -0.272 0.000 2.456 42 L HA 0.118 4.458 4.340 -0.000 0.000 0.266 42 L C 0.563 177.219 176.870 -0.357 0.000 1.258 42 L CA 0.034 54.681 54.840 -0.322 0.000 0.823 42 L CB 0.122 41.920 42.059 -0.435 0.000 1.100 42 L HN 0.354 nan 8.230 nan 0.000 0.531 43 D N -1.616 118.658 120.400 -0.210 0.000 2.373 43 D HA 0.072 4.712 4.640 -0.000 0.000 0.227 43 D C 0.948 177.263 176.300 0.025 0.000 1.091 43 D CA -0.207 53.746 54.000 -0.080 0.000 0.840 43 D CB 0.610 41.399 40.800 -0.019 0.000 1.060 43 D HN 0.460 nan 8.370 nan 0.000 0.502 44 H N 4.448 123.550 119.070 0.054 0.000 2.253 44 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 44 H C 0.567 176.014 175.328 0.200 0.000 1.074 44 H CA 2.082 58.358 56.048 0.379 0.000 1.263 44 H CB 0.153 30.151 29.762 0.392 0.000 1.363 44 H HN 0.641 nan 8.280 nan 0.000 0.489 45 D N -0.087 120.507 120.400 0.324 0.000 2.389 45 D HA -0.082 4.558 4.640 -0.000 0.000 0.250 45 D C 1.238 177.568 176.300 0.050 0.000 1.136 45 D CA 0.513 54.621 54.000 0.180 0.000 0.945 45 D CB 0.067 40.967 40.800 0.167 0.000 0.890 45 D HN 0.208 nan 8.370 nan 0.000 0.525 46 K N -0.639 119.775 120.400 0.024 0.000 2.638 46 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 46 K C 1.866 178.447 176.600 -0.032 0.000 1.429 46 K CA 0.212 56.499 56.287 0.000 0.000 0.957 46 K CB -0.169 32.341 32.500 0.017 0.000 1.733 46 K HN -0.080 nan 8.250 nan 0.000 0.474 47 V N 2.083 122.003 119.914 0.010 0.000 2.688 47 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 47 V C 2.270 178.268 176.094 -0.161 0.000 1.084 47 V CA 1.951 64.254 62.300 0.004 0.000 1.103 47 V CB -0.532 31.414 31.823 0.206 0.000 0.688 47 V HN 0.340 nan 8.190 nan 0.000 0.480 48 M N 0.789 120.270 119.600 -0.199 0.000 2.229 48 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 48 M C 1.889 178.044 176.300 -0.242 0.000 1.063 48 M CA 1.676 56.788 55.300 -0.312 0.000 1.114 48 M CB -0.236 32.111 32.600 -0.422 0.000 1.387 48 M HN 0.363 nan 8.290 nan 0.000 0.420 49 N N -0.088 118.508 118.700 -0.174 0.000 2.376 49 N HA -0.084 4.656 4.740 -0.000 0.000 0.177 49 N C 1.687 177.090 175.510 -0.178 0.000 1.024 49 N CA 1.341 54.310 53.050 -0.134 0.000 0.893 49 N CB -0.367 38.075 38.487 -0.074 0.000 0.980 49 N HN 0.513 nan 8.380 nan 0.000 0.439 50 M N 1.232 120.686 119.600 -0.243 0.000 2.288 50 M HA -0.138 4.342 4.480 -0.000 0.000 0.266 50 M C 1.662 177.615 176.300 -0.579 0.000 1.072 50 M CA 1.242 56.314 55.300 -0.381 0.000 1.132 50 M CB 0.118 32.543 32.600 -0.291 0.000 1.386 50 M HN -0.044 nan 8.290 nan 0.000 0.432 51 Q N 0.130 119.496 119.800 -0.722 0.000 2.436 51 Q HA 0.126 4.466 4.340 -0.000 0.000 0.209 51 Q C 1.541 177.321 176.000 -0.367 0.000 0.965 51 Q CA 1.305 56.480 55.803 -1.047 0.000 0.910 51 Q CB -0.997 27.101 28.738 -1.066 0.000 0.980 51 Q HN 0.491 nan 8.270 nan 0.000 0.491 52 A N 0.722 123.391 122.820 -0.251 0.000 2.024 52 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 52 A C 0.936 178.513 177.584 -0.011 0.000 1.164 52 A CA 0.903 52.876 52.037 -0.107 0.000 0.643 52 A CB -0.223 18.725 19.000 -0.087 0.000 0.806 52 A HN 0.131 nan 8.150 nan 0.000 0.451 53 K N -1.267 119.149 120.400 0.027 0.000 2.138 53 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 53 K C 0.991 177.745 176.600 0.258 0.000 1.015 53 K CA 0.441 56.835 56.287 0.179 0.000 0.917 53 K CB 0.840 33.558 32.500 0.363 0.000 1.021 53 K HN 0.115 nan 8.250 nan 0.000 0.485 54 A N 1.320 124.286 122.820 0.244 0.000 2.195 54 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 54 A C 1.324 179.096 177.584 0.313 0.000 1.165 54 A CA 0.399 52.578 52.037 0.236 0.000 0.806 54 A CB 0.002 19.080 19.000 0.130 0.000 0.847 54 A HN 0.638 nan 8.150 nan 0.000 0.482 55 E N -0.624 119.791 120.200 0.358 0.000 2.152 55 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 55 E C 1.509 178.378 176.600 0.448 0.000 0.983 55 E CA 0.539 57.132 56.400 0.321 0.000 0.818 55 E CB -0.489 29.349 29.700 0.230 0.000 0.758 55 E HN 0.653 nan 8.360 nan 0.000 0.467 56 F N 1.351 121.602 119.950 0.502 0.000 2.085 56 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 56 F C 1.296 177.144 175.800 0.081 0.000 1.096 56 F CA 1.538 59.720 58.000 0.303 0.000 1.227 56 F CB -0.188 38.797 39.000 -0.025 0.000 0.983 56 F HN -0.012 nan 8.300 nan 0.000 0.482 57 Y N -0.871 119.617 120.300 0.314 0.000 2.596 57 Y HA 0.216 4.766 4.550 -0.000 0.000 0.316 57 Y C 1.525 177.478 175.900 0.087 0.000 1.156 57 Y CA 0.321 58.526 58.100 0.176 0.000 1.300 57 Y CB -0.159 38.412 38.460 0.185 0.000 1.130 57 Y HN 0.074 nan 8.280 nan 0.000 0.518 58 S N -0.782 115.017 115.700 0.165 0.000 3.730 58 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 58 S C 0.087 174.699 174.600 0.020 0.000 1.053 58 S CA -0.283 57.973 58.200 0.094 0.000 0.878 58 S CB -0.019 63.241 63.200 0.099 0.000 1.064 58 S HN 0.318 nan 8.310 nan 0.000 0.583 59 E N 2.668 122.864 120.200 -0.007 0.000 2.354 59 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 59 E C 0.178 176.719 176.600 -0.098 0.000 1.036 59 E CA -0.237 56.125 56.400 -0.064 0.000 0.876 59 E CB 1.326 30.958 29.700 -0.114 0.000 1.009 59 E HN 0.456 nan 8.360 nan 0.000 0.416 60 V N 1.216 121.070 119.914 -0.100 0.000 3.484 60 V HA 0.169 4.289 4.120 -0.000 0.000 0.304 60 V C -0.005 176.001 176.094 -0.147 0.000 1.116 60 V CA -0.165 62.063 62.300 -0.121 0.000 1.187 60 V CB -0.081 31.682 31.823 -0.099 0.000 1.062 60 V HN 0.494 nan 8.190 nan 0.000 0.489 61 L N 0.928 122.048 121.223 -0.173 0.000 2.303 61 L HA 0.757 5.097 4.340 -0.000 0.000 0.256 61 L C -0.257 176.517 176.870 -0.161 0.000 1.034 61 L CA -0.611 54.133 54.840 -0.160 0.000 0.832 61 L CB 2.506 44.417 42.059 -0.246 0.000 1.403 61 L HN 0.893 nan 8.230 nan 0.000 0.419 62 T N -0.928 113.555 114.554 -0.119 0.000 2.815 62 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 62 T C -0.647 173.977 174.700 -0.127 0.000 1.000 62 T CA -0.415 61.614 62.100 -0.118 0.000 0.958 62 T CB 1.116 69.940 68.868 -0.073 0.000 0.944 62 T HN 0.181 nan 8.240 nan 0.000 0.442 63 I N 3.514 123.978 120.570 -0.177 0.000 2.307 63 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 63 I C 0.431 176.482 176.117 -0.110 0.000 1.021 63 I CA -0.866 60.330 61.300 -0.173 0.000 1.224 63 I CB 1.655 39.488 38.000 -0.278 0.000 1.376 63 I HN 0.524 nan 8.210 nan 0.000 0.470 64 V N 7.467 127.336 119.914 -0.074 0.000 1.984 64 V HA 0.079 4.199 4.120 -0.000 0.000 0.272 64 V C 0.435 176.500 176.094 -0.048 0.000 1.706 64 V CA -0.285 61.984 62.300 -0.052 0.000 1.644 64 V CB -0.093 31.709 31.823 -0.035 0.000 1.509 64 V HN 0.521 nan 8.190 nan 0.000 0.511 65 V N 2.767 122.647 119.914 -0.056 0.000 2.530 65 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 65 V C 1.197 177.272 176.094 -0.031 0.000 1.048 65 V CA 0.946 63.219 62.300 -0.044 0.000 0.997 65 V CB 1.041 32.835 31.823 -0.048 0.000 0.987 65 V HN 0.913 nan 8.190 nan 0.000 0.477 66 D N 4.262 124.648 120.400 -0.023 0.000 2.845 66 D HA -0.202 4.438 4.640 -0.000 0.000 0.167 66 D C 1.021 177.311 176.300 -0.017 0.000 1.672 66 D CA 2.789 56.779 54.000 -0.017 0.000 1.924 66 D CB -1.412 39.379 40.800 -0.015 0.000 1.372 66 D HN 1.955 nan 8.370 nan 0.000 0.423 67 G N -1.291 107.496 108.800 -0.022 0.000 2.276 67 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.177 67 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.177 67 G C 0.421 175.307 174.900 -0.023 0.000 1.017 67 G CA 0.451 45.539 45.100 -0.020 0.000 0.750 67 G HN 0.475 nan 8.290 nan 0.000 0.506 68 K N -0.137 120.247 120.400 -0.027 0.000 2.727 68 K HA 0.822 5.142 4.320 -0.000 0.000 0.299 68 K C 0.006 176.583 176.600 -0.038 0.000 0.996 68 K CA -0.340 55.930 56.287 -0.028 0.000 1.212 68 K CB 0.465 32.949 32.500 -0.026 0.000 1.529 68 K HN 0.166 nan 8.250 nan 0.000 0.646 69 E N -1.250 118.926 120.200 -0.041 0.000 2.445 69 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 69 E C -0.308 176.256 176.600 -0.061 0.000 0.961 69 E CA -0.331 56.038 56.400 -0.053 0.000 0.807 69 E CB 1.248 30.921 29.700 -0.045 0.000 1.362 69 E HN 0.386 nan 8.360 nan 0.000 0.453 70 I N -2.526 117.997 120.570 -0.078 0.000 4.708 70 I HA 0.268 4.438 4.170 -0.000 0.000 0.300 70 I C -0.891 175.169 176.117 -0.094 0.000 1.121 70 I CA -0.405 60.844 61.300 -0.086 0.000 1.398 70 I CB -0.339 37.594 38.000 -0.112 0.000 1.819 70 I HN 0.300 nan 8.210 nan 0.000 0.490 71 K N 2.737 123.068 120.400 -0.114 0.000 6.098 71 K HA -0.010 4.310 4.320 -0.000 0.000 0.538 71 K C -0.271 176.257 176.600 -0.121 0.000 1.338 71 K CA 0.965 57.185 56.287 -0.112 0.000 1.473 71 K CB -1.239 31.212 32.500 -0.081 0.000 1.815 71 K HN 0.664 nan 8.250 nan 0.000 0.359 72 V N -1.415 118.400 119.914 -0.164 0.000 3.119 72 V HA 0.760 4.880 4.120 -0.000 0.000 0.309 72 V C -0.154 175.858 176.094 -0.136 0.000 1.304 72 V CA -1.019 61.193 62.300 -0.146 0.000 1.057 72 V CB 2.306 34.023 31.823 -0.177 0.000 1.150 72 V HN 0.509 nan 8.190 nan 0.000 0.474 73 K N -0.069 120.288 120.400 -0.071 0.000 2.480 73 K HA 0.835 5.155 4.320 -0.000 0.000 0.258 73 K C -0.895 175.742 176.600 0.063 0.000 0.990 73 K CA -0.293 55.961 56.287 -0.055 0.000 0.857 73 K CB 2.321 34.793 32.500 -0.047 0.000 1.384 73 K HN 1.155 nan 8.250 nan 0.000 0.446 74 A N 1.341 124.148 122.820 -0.022 0.000 2.366 74 A HA 0.197 4.517 4.320 -0.000 0.000 0.272 74 A C 0.125 177.717 177.584 0.013 0.000 1.135 74 A CA 0.155 52.184 52.037 -0.015 0.000 0.804 74 A CB 1.066 19.955 19.000 -0.185 0.000 1.064 74 A HN 0.711 nan 8.150 nan 0.000 0.499 75 Q N 1.352 121.132 119.800 -0.035 0.000 2.471 75 Q HA 0.215 4.555 4.340 -0.000 0.000 0.207 75 Q C -0.066 175.969 176.000 0.058 0.000 0.889 75 Q CA 0.892 56.706 55.803 0.019 0.000 0.726 75 Q CB -0.042 28.683 28.738 -0.022 0.000 2.132 75 Q HN 0.826 nan 8.270 nan 0.000 0.531 76 D N -0.664 119.748 120.400 0.021 0.000 2.283 76 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 76 D C -1.339 174.946 176.300 -0.026 0.000 1.072 76 D CA -0.226 53.795 54.000 0.034 0.000 0.929 76 D CB 1.185 42.024 40.800 0.065 0.000 1.182 76 D HN 0.088 nan 8.370 nan 0.000 0.433 77 V N 3.265 123.183 119.914 0.007 0.000 2.462 77 V HA 0.214 4.334 4.120 -0.000 0.000 0.288 77 V C -0.677 175.394 176.094 -0.037 0.000 1.020 77 V CA -0.767 61.513 62.300 -0.033 0.000 0.857 77 V CB 1.382 33.241 31.823 0.061 0.000 1.013 77 V HN 0.545 nan 8.190 nan 0.000 0.431 78 Q N 5.156 124.926 119.800 -0.050 0.000 2.322 78 Q HA 0.526 4.866 4.340 -0.000 0.000 0.256 78 Q C -0.194 175.766 176.000 -0.066 0.000 0.960 78 Q CA -0.406 55.389 55.803 -0.013 0.000 0.934 78 Q CB 1.612 30.397 28.738 0.079 0.000 1.200 78 Q HN 0.754 nan 8.270 nan 0.000 0.435 79 R N 0.590 121.054 120.500 -0.060 0.000 2.778 79 R HA 0.457 4.797 4.340 -0.000 0.000 0.277 79 R C -0.598 175.682 176.300 -0.034 0.000 0.977 79 R CA -1.066 54.997 56.100 -0.062 0.000 0.950 79 R CB 1.056 31.315 30.300 -0.069 0.000 1.165 79 R HN 0.503 nan 8.270 nan 0.000 0.474 80 H N 1.738 120.738 119.070 -0.116 0.000 2.871 80 H HA 0.049 4.605 4.556 -0.000 0.000 0.355 80 H C -1.536 173.692 175.328 -0.167 0.000 1.092 80 H CA -0.621 55.329 56.048 -0.164 0.000 1.420 80 H CB 1.012 30.641 29.762 -0.221 0.000 1.400 80 H HN 0.436 nan 8.280 nan 0.000 0.604 81 P HA -0.208 nan 4.420 nan 0.000 0.214 81 P C 0.149 177.425 177.300 -0.039 0.000 1.163 81 P CA 2.216 65.162 63.100 -0.257 0.000 0.889 81 P CB 0.054 31.577 31.700 -0.294 0.000 0.790 82 Y N -4.911 115.427 120.300 0.062 0.000 2.425 82 Y HA 0.434 4.984 4.550 -0.000 0.000 0.261 82 Y C 0.299 176.277 175.900 0.129 0.000 1.084 82 Y CA -0.728 57.425 58.100 0.089 0.000 1.248 82 Y CB -0.362 38.137 38.460 0.065 0.000 1.270 82 Y HN -0.387 nan 8.280 nan 0.000 0.524 83 K N 2.777 123.193 120.400 0.026 0.000 2.276 83 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 83 K C -2.095 174.519 176.600 0.022 0.000 1.044 83 K CA -1.940 54.352 56.287 0.008 0.000 0.944 83 K CB 1.182 33.500 32.500 -0.303 0.000 1.012 83 K HN 0.013 nan 8.250 nan 0.000 0.472 84 P HA -0.139 nan 4.420 nan 0.000 0.223 84 P C -0.121 177.187 177.300 0.014 0.000 1.144 84 P CA 1.097 64.207 63.100 0.016 0.000 0.783 84 P CB 0.272 31.982 31.700 0.017 0.000 0.771 85 K N -0.062 120.355 120.400 0.029 0.000 2.455 85 K HA 0.032 4.352 4.320 -0.000 0.000 0.269 85 K C 0.460 177.138 176.600 0.129 0.000 0.972 85 K CA 0.454 56.831 56.287 0.150 0.000 0.938 85 K CB 0.007 32.467 32.500 -0.067 0.000 0.931 85 K HN 0.104 nan 8.250 nan 0.000 0.507 86 L N 0.920 122.298 121.223 0.259 0.000 2.313 86 L HA 0.265 4.605 4.340 -0.000 0.000 0.268 86 L C 0.520 177.264 176.870 -0.209 0.000 1.010 86 L CA -0.302 54.425 54.840 -0.188 0.000 0.814 86 L CB 1.715 43.420 42.059 -0.589 0.000 1.304 86 L HN 0.635 nan 8.230 nan 0.000 0.441 87 Q N -1.141 118.437 119.800 -0.370 0.000 3.249 87 Q HA 0.297 4.637 4.340 -0.000 0.000 0.356 87 Q C -1.175 174.726 176.000 -0.165 0.000 0.851 87 Q CA -1.159 54.546 55.803 -0.164 0.000 0.846 87 Q CB 0.561 29.316 28.738 0.029 0.000 1.530 87 Q HN 0.501 nan 8.270 nan 0.000 0.443 88 H N 0.826 119.928 119.070 0.054 0.000 3.201 88 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 88 H C -1.072 174.274 175.328 0.030 0.000 0.948 88 H CA 0.935 57.061 56.048 0.131 0.000 1.369 88 H CB 0.140 29.950 29.762 0.079 0.000 1.293 88 H HN 0.233 nan 8.280 nan 0.000 0.575 89 I N 5.360 125.657 120.570 -0.455 0.000 2.499 89 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 89 I C -0.439 175.205 176.117 -0.789 0.000 1.048 89 I CA -0.715 60.263 61.300 -0.536 0.000 1.062 89 I CB 1.658 39.470 38.000 -0.313 0.000 1.238 89 I HN 0.678 nan 8.210 nan 0.000 0.426 90 D N 6.229 126.257 120.400 -0.620 0.000 2.210 90 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 90 D C -0.872 175.103 176.300 -0.541 0.000 1.078 90 D CA 0.370 54.133 54.000 -0.394 0.000 0.875 90 D CB 1.105 41.874 40.800 -0.051 0.000 1.175 90 D HN 0.134 nan 8.370 nan 0.000 0.440 91 F N 0.901 120.716 119.950 -0.225 0.000 2.493 91 F HA 0.282 4.809 4.527 -0.000 0.000 0.329 91 F C 0.098 175.628 175.800 -0.451 0.000 1.126 91 F CA -1.299 56.549 58.000 -0.254 0.000 0.937 91 F CB 1.836 40.740 39.000 -0.160 0.000 1.146 91 F HN -0.011 nan 8.300 nan 0.000 0.442 92 V N 6.455 126.284 119.914 -0.142 0.000 2.368 92 V HA 0.360 4.480 4.120 -0.000 0.000 0.266 92 V C 0.387 176.413 176.094 -0.113 0.000 1.045 92 V CA -0.396 61.769 62.300 -0.225 0.000 0.899 92 V CB 0.648 32.401 31.823 -0.116 0.000 1.006 92 V HN 0.843 nan 8.190 nan 0.000 0.470 93 R N 4.833 125.265 120.500 -0.113 0.000 2.893 93 R HA 0.513 4.853 4.340 -0.000 0.000 0.279 93 R C 0.276 176.550 176.300 -0.042 0.000 1.076 93 R CA 0.597 56.660 56.100 -0.061 0.000 1.203 93 R CB 0.621 30.905 30.300 -0.027 0.000 1.137 93 R HN 0.885 nan 8.270 nan 0.000 0.541 94 A N 0.000 122.797 122.820 -0.038 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 94 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486