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 1dcp_1_C DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.317 175.328 -0.018 0.000 0.993 6 H CA 0.000 56.038 56.048 -0.018 0.000 1.023 6 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 7 R N 2.579 123.032 120.500 -0.080 0.000 2.543 7 R HA 0.281 4.621 4.340 -0.000 0.000 0.277 7 R C -0.357 175.944 176.300 0.002 0.000 1.074 7 R CA -0.256 55.828 56.100 -0.027 0.000 1.076 7 R CB 0.397 30.666 30.300 -0.053 0.000 0.993 7 R HN 0.396 nan 8.270 nan 0.000 0.459 8 L N 3.376 124.606 121.223 0.013 0.000 2.456 8 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 8 L C 1.028 177.900 176.870 0.003 0.000 1.189 8 L CA -0.048 54.798 54.840 0.010 0.000 0.846 8 L CB 0.937 43.002 42.059 0.009 0.000 1.111 8 L HN 0.817 nan 8.230 nan 0.000 0.475 9 S N 1.816 117.517 115.700 0.003 0.000 2.671 9 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 9 S C 0.928 175.530 174.600 0.003 0.000 1.174 9 S CA -0.161 58.040 58.200 0.000 0.000 1.004 9 S CB 1.448 64.647 63.200 -0.000 0.000 1.077 9 S HN 0.659 nan 8.310 nan 0.000 0.553 10 A N 0.011 122.832 122.820 0.003 0.000 2.016 10 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 10 A C 2.012 179.599 177.584 0.005 0.000 1.162 10 A CA 0.903 52.943 52.037 0.005 0.000 0.662 10 A CB -0.902 18.101 19.000 0.005 0.000 0.812 10 A HN 0.905 nan 8.150 nan 0.000 0.450 11 E N 0.196 120.398 120.200 0.003 0.000 2.072 11 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 11 E C 1.846 178.447 176.600 0.002 0.000 0.985 11 E CA 1.310 57.712 56.400 0.002 0.000 0.801 11 E CB -0.216 29.485 29.700 0.001 0.000 0.750 11 E HN 0.727 nan 8.360 nan 0.000 0.452 12 E N 1.037 121.238 120.200 0.001 0.000 2.038 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 12 E C 2.191 178.790 176.600 -0.001 0.000 1.000 12 E CA 0.986 57.386 56.400 -0.001 0.000 0.803 12 E CB -0.094 29.606 29.700 0.000 0.000 0.750 12 E HN 0.155 nan 8.360 nan 0.000 0.448 13 R N 0.665 121.167 120.500 0.003 0.000 2.103 13 R HA -0.187 4.152 4.340 -0.000 0.000 0.242 13 R C 2.080 178.385 176.300 0.008 0.000 1.142 13 R CA 1.646 57.750 56.100 0.006 0.000 0.960 13 R CB -0.326 29.981 30.300 0.012 0.000 0.858 13 R HN 0.160 nan 8.270 nan 0.000 0.439 14 D N 0.173 120.577 120.400 0.008 0.000 2.264 14 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 14 D C 1.735 178.039 176.300 0.006 0.000 0.966 14 D CA 1.097 55.102 54.000 0.009 0.000 0.864 14 D CB 0.255 41.060 40.800 0.008 0.000 0.933 14 D HN 0.261 nan 8.370 nan 0.000 0.499 15 Q N -0.910 118.891 119.800 0.001 0.000 2.134 15 Q HA 0.100 4.440 4.340 -0.000 0.000 0.195 15 Q C 2.200 178.197 176.000 -0.005 0.000 0.958 15 Q CA 0.579 56.381 55.803 -0.002 0.000 0.840 15 Q CB 0.264 29.000 28.738 -0.005 0.000 0.918 15 Q HN 0.334 nan 8.270 nan 0.000 0.467 16 L N -0.053 121.165 121.223 -0.010 0.000 2.168 16 L HA -0.037 4.302 4.340 -0.000 0.000 0.203 16 L C 2.230 179.090 176.870 -0.016 0.000 1.078 16 L CA 0.470 55.298 54.840 -0.020 0.000 0.780 16 L CB -0.485 41.554 42.059 -0.032 0.000 0.939 16 L HN 0.186 nan 8.230 nan 0.000 0.451 17 L N 0.394 121.614 121.223 -0.005 0.000 1.990 17 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 17 L C -0.108 176.778 176.870 0.027 0.000 1.072 17 L CA 1.790 56.636 54.840 0.010 0.000 0.755 17 L CB -2.044 40.030 42.059 0.024 0.000 0.889 17 L HN 0.200 nan 8.230 nan 0.000 0.432 18 P HA -0.217 nan 4.420 nan 0.000 0.217 18 P C 0.885 178.210 177.300 0.041 0.000 1.162 18 P CA 1.782 64.903 63.100 0.034 0.000 0.901 18 P CB -0.373 31.341 31.700 0.024 0.000 0.793 19 N N -0.360 118.359 118.700 0.030 0.000 2.137 19 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 19 N C 1.858 177.408 175.510 0.066 0.000 1.017 19 N CA 1.190 54.262 53.050 0.036 0.000 0.859 19 N CB -0.816 37.682 38.487 0.018 0.000 1.002 19 N HN 0.284 nan 8.380 nan 0.000 0.428 20 L N 0.222 121.483 121.223 0.065 0.000 2.162 20 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 20 L C 2.579 179.594 176.870 0.241 0.000 1.086 20 L CA 0.479 55.398 54.840 0.130 0.000 0.778 20 L CB -0.209 41.820 42.059 -0.050 0.000 0.928 20 L HN -0.007 nan 8.230 nan 0.000 0.446 21 R N 0.495 121.087 120.500 0.153 0.000 2.081 21 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 21 R C 2.424 178.788 176.300 0.108 0.000 1.131 21 R CA 1.487 57.673 56.100 0.143 0.000 0.960 21 R CB -0.531 29.826 30.300 0.094 0.000 0.856 21 R HN 0.344 nan 8.270 nan 0.000 0.436 22 A N -0.143 122.728 122.820 0.086 0.000 1.873 22 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 22 A C 2.271 179.885 177.584 0.049 0.000 1.193 22 A CA 2.009 54.080 52.037 0.056 0.000 0.629 22 A CB -0.915 18.113 19.000 0.048 0.000 0.826 22 A HN 0.179 nan 8.150 nan 0.000 0.447 23 V N -1.402 118.563 119.914 0.086 0.000 2.407 23 V HA 0.064 4.184 4.120 -0.000 0.000 0.248 23 V C 1.981 178.064 176.094 -0.017 0.000 1.055 23 V CA 2.096 64.441 62.300 0.074 0.000 1.049 23 V CB -0.467 31.476 31.823 0.199 0.000 0.662 23 V HN 1.192 nan 8.190 nan 0.000 0.455 24 G N -3.214 105.588 108.800 0.003 0.000 2.559 24 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.202 24 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.202 24 G C -0.291 174.513 174.900 -0.160 0.000 0.992 24 G CA -0.525 44.493 45.100 -0.135 0.000 0.764 24 G HN 0.334 nan 8.290 nan 0.000 0.525 25 W N 0.729 122.010 121.300 -0.031 0.000 2.129 25 W HA 0.683 5.343 4.660 -0.000 0.000 0.349 25 W C 0.694 177.246 176.519 0.055 0.000 1.279 25 W CA 0.189 57.545 57.345 0.019 0.000 1.306 25 W CB 0.580 30.074 29.460 0.057 0.000 1.140 25 W HN 0.153 nan 8.180 nan 0.000 0.613 26 N N 0.040 118.953 118.700 0.356 0.000 2.555 26 N HA 0.092 4.832 4.740 -0.000 0.000 0.265 26 N C -1.520 174.147 175.510 0.262 0.000 1.135 26 N CA -0.876 52.323 53.050 0.248 0.000 0.925 26 N CB 1.419 40.022 38.487 0.194 0.000 1.662 26 N HN 0.379 nan 8.380 nan 0.000 0.489 27 E N 1.311 121.620 120.200 0.183 0.000 2.418 27 E HA 0.150 4.500 4.350 -0.000 0.000 0.261 27 E C -0.294 176.385 176.600 0.131 0.000 1.070 27 E CA 0.101 56.593 56.400 0.154 0.000 0.931 27 E CB 0.893 30.655 29.700 0.104 0.000 0.954 27 E HN 0.258 nan 8.360 nan 0.000 0.439 28 L N 1.934 123.224 121.223 0.111 0.000 2.421 28 L HA 0.107 4.447 4.340 -0.000 0.000 0.263 28 L C 1.440 178.328 176.870 0.029 0.000 1.122 28 L CA 0.155 55.027 54.840 0.054 0.000 0.804 28 L CB 1.218 43.302 42.059 0.041 0.000 1.150 28 L HN 0.771 nan 8.230 nan 0.000 0.457 29 E N 1.168 121.367 120.200 -0.001 0.000 2.060 29 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 29 E C 1.606 178.207 176.600 0.001 0.000 0.974 29 E CA 1.013 57.414 56.400 0.001 0.000 0.808 29 E CB 0.073 29.766 29.700 -0.011 0.000 0.768 29 E HN 0.907 nan 8.360 nan 0.000 0.453 30 G N 0.705 109.500 108.800 -0.008 0.000 2.985 30 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 30 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 30 G C 0.362 175.267 174.900 0.008 0.000 1.165 30 G CA 0.042 45.140 45.100 -0.003 0.000 0.776 30 G HN 0.203 nan 8.290 nan 0.000 0.541 31 R N -1.005 119.505 120.500 0.017 0.000 2.710 31 R HA 0.331 4.670 4.340 -0.000 0.000 0.270 31 R C -1.949 174.377 176.300 0.044 0.000 1.021 31 R CA -0.866 55.252 56.100 0.029 0.000 0.889 31 R CB 0.510 30.830 30.300 0.033 0.000 1.243 31 R HN -0.151 nan 8.270 nan 0.000 0.464 32 D N 0.975 121.401 120.400 0.043 0.000 2.600 32 D HA 0.406 5.046 4.640 -0.000 0.000 0.226 32 D C -1.078 175.268 176.300 0.075 0.000 1.119 32 D CA 0.504 54.535 54.000 0.051 0.000 1.051 32 D CB 0.209 41.029 40.800 0.033 0.000 1.106 32 D HN 0.686 nan 8.370 nan 0.000 0.491 33 A N 1.860 124.741 122.820 0.102 0.000 2.593 33 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 33 A C -0.705 176.997 177.584 0.198 0.000 1.126 33 A CA -0.905 51.219 52.037 0.146 0.000 0.695 33 A CB 1.084 20.180 19.000 0.161 0.000 1.290 33 A HN 0.364 nan 8.150 nan 0.000 0.414 34 I N -1.836 118.891 120.570 0.263 0.000 2.493 34 I HA 0.894 5.063 4.170 -0.000 0.000 0.298 34 I C -1.144 175.353 176.117 0.633 0.000 0.998 34 I CA -0.578 60.958 61.300 0.394 0.000 1.137 34 I CB 1.708 39.903 38.000 0.326 0.000 1.310 34 I HN 0.582 nan 8.210 nan 0.000 0.445 35 F N 4.990 125.210 119.950 0.450 0.000 2.577 35 F HA 0.738 5.264 4.527 -0.000 0.000 0.318 35 F C -0.969 174.908 175.800 0.129 0.000 1.065 35 F CA -0.803 57.401 58.000 0.339 0.000 0.929 35 F CB 1.950 41.064 39.000 0.191 0.000 1.237 35 F HN 0.672 nan 8.300 nan 0.000 0.468 36 K N 3.754 123.623 120.400 -0.885 0.000 2.575 36 K HA 0.313 4.633 4.320 -0.000 0.000 0.255 36 K C -1.977 173.963 176.600 -1.100 0.000 0.953 36 K CA -0.679 54.864 56.287 -1.240 0.000 0.840 36 K CB 1.585 32.781 32.500 -2.173 0.000 1.303 36 K HN 0.716 nan 8.250 nan 0.000 0.438 37 Q N 3.862 123.106 119.800 -0.927 0.000 2.325 37 Q HA 0.445 4.785 4.340 -0.000 0.000 0.262 37 Q C -1.681 173.947 176.000 -0.619 0.000 0.968 37 Q CA -0.251 55.204 55.803 -0.581 0.000 0.877 37 Q CB 0.783 29.395 28.738 -0.210 0.000 1.253 37 Q HN 0.310 nan 8.270 nan 0.000 0.448 38 F N 2.311 121.984 119.950 -0.461 0.000 2.422 38 F HA 0.417 4.944 4.527 -0.000 0.000 0.333 38 F C 0.212 175.695 175.800 -0.528 0.000 1.095 38 F CA -0.606 57.062 58.000 -0.555 0.000 1.038 38 F CB 1.551 40.164 39.000 -0.646 0.000 1.156 38 F HN 0.688 nan 8.300 nan 0.000 0.483 39 H N 3.606 122.281 119.070 -0.658 0.000 2.589 39 H HA 0.527 5.083 4.556 -0.000 0.000 0.351 39 H C -1.800 173.062 175.328 -0.777 0.000 1.074 39 H CA -0.658 55.092 56.048 -0.497 0.000 1.203 39 H CB 1.256 30.863 29.762 -0.258 0.000 1.558 39 H HN 0.499 nan 8.280 nan 0.000 0.522 40 F N 2.415 122.022 119.950 -0.571 0.000 2.631 40 F HA 0.239 4.765 4.527 -0.000 0.000 0.328 40 F C 1.364 176.824 175.800 -0.565 0.000 1.067 40 F CA -1.134 56.554 58.000 -0.521 0.000 0.969 40 F CB 0.787 39.568 39.000 -0.365 0.000 1.332 40 F HN 0.390 nan 8.300 nan 0.000 0.490 41 K N 0.445 120.761 120.400 -0.141 0.000 2.097 41 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 41 K C -0.480 176.056 176.600 -0.106 0.000 1.049 41 K CA 1.961 58.180 56.287 -0.114 0.000 0.933 41 K CB -0.397 32.072 32.500 -0.051 0.000 0.717 41 K HN 0.854 nan 8.250 nan 0.000 0.442 42 D N -4.435 115.853 120.400 -0.187 0.000 2.779 42 D HA 0.023 4.662 4.640 -0.000 0.000 0.331 42 D C 0.437 176.444 176.300 -0.489 0.000 1.331 42 D CA -0.644 53.104 54.000 -0.420 0.000 0.866 42 D CB -0.578 40.165 40.800 -0.096 0.000 1.409 42 D HN -0.137 nan 8.370 nan 0.000 0.486 43 F N 0.858 120.344 119.950 -0.775 0.000 2.113 43 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 43 F C 1.925 177.622 175.800 -0.172 0.000 1.103 43 F CA 1.932 59.709 58.000 -0.373 0.000 1.248 43 F CB -0.411 38.567 39.000 -0.036 0.000 0.999 43 F HN 0.463 nan 8.300 nan 0.000 0.475 44 N N 0.752 119.362 118.700 -0.150 0.000 2.069 44 N HA -0.283 4.457 4.740 -0.000 0.000 0.196 44 N C 2.166 177.497 175.510 -0.299 0.000 1.024 44 N CA 1.969 54.895 53.050 -0.206 0.000 0.869 44 N CB -0.291 38.160 38.487 -0.061 0.000 1.035 44 N HN 0.364 nan 8.380 nan 0.000 0.434 45 R N 0.151 120.470 120.500 -0.302 0.000 2.062 45 R HA -0.015 4.324 4.340 -0.000 0.000 0.231 45 R C 2.381 178.248 176.300 -0.721 0.000 1.136 45 R CA 1.398 57.271 56.100 -0.379 0.000 0.948 45 R CB -0.354 29.794 30.300 -0.254 0.000 0.845 45 R HN 0.269 nan 8.270 nan 0.000 0.430 46 A N 0.453 122.729 122.820 -0.906 0.000 1.865 46 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 46 A C 2.007 179.185 177.584 -0.677 0.000 1.191 46 A CA 1.355 52.721 52.037 -1.118 0.000 0.623 46 A CB -0.854 17.762 19.000 -0.640 0.000 0.826 46 A HN 0.378 nan 8.150 nan 0.000 0.444 47 F N 1.044 120.499 119.950 -0.826 0.000 2.161 47 F HA -0.100 4.426 4.527 -0.000 0.000 0.300 47 F C 2.415 177.952 175.800 -0.438 0.000 1.089 47 F CA 1.419 58.979 58.000 -0.733 0.000 1.282 47 F CB -0.628 37.696 39.000 -1.126 0.000 1.010 47 F HN 0.238 nan 8.300 nan 0.000 0.485 48 G N -0.323 108.266 108.800 -0.351 0.000 2.459 48 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.217 48 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.217 48 G C 1.630 176.393 174.900 -0.228 0.000 1.183 48 G CA 0.969 45.932 45.100 -0.228 0.000 0.776 48 G HN 0.475 nan 8.290 nan 0.000 0.552 49 F N 1.306 120.983 119.950 -0.455 0.000 2.134 49 F HA 0.010 4.536 4.527 -0.000 0.000 0.299 49 F C 2.645 178.267 175.800 -0.297 0.000 1.097 49 F CA 1.687 59.474 58.000 -0.354 0.000 1.264 49 F CB -0.232 38.516 39.000 -0.419 0.000 1.001 49 F HN 0.108 nan 8.300 nan 0.000 0.479 50 M N 0.082 119.362 119.600 -0.534 0.000 2.159 50 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 50 M C 1.958 177.989 176.300 -0.448 0.000 1.063 50 M CA 2.117 57.020 55.300 -0.662 0.000 1.110 50 M CB -0.889 31.042 32.600 -1.115 0.000 1.374 50 M HN 0.128 nan 8.290 nan 0.000 0.411 51 T N 0.422 114.655 114.554 -0.536 0.000 2.708 51 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 51 T C 1.818 176.441 174.700 -0.128 0.000 1.037 51 T CA 1.300 63.227 62.100 -0.289 0.000 1.146 51 T CB -0.267 68.474 68.868 -0.213 0.000 0.865 51 T HN 0.417 nan 8.240 nan 0.000 0.435 52 R N 0.792 121.222 120.500 -0.116 0.000 2.096 52 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 52 R C 2.727 179.075 176.300 0.080 0.000 1.127 52 R CA 1.332 57.438 56.100 0.011 0.000 0.968 52 R CB -0.813 29.522 30.300 0.058 0.000 0.861 52 R HN 0.431 nan 8.270 nan 0.000 0.440 53 V N -0.361 119.551 119.914 -0.003 0.000 2.591 53 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 53 V C 2.200 178.253 176.094 -0.069 0.000 1.053 53 V CA 1.618 63.929 62.300 0.018 0.000 1.068 53 V CB -0.324 31.471 31.823 -0.047 0.000 0.689 53 V HN 0.246 nan 8.190 nan 0.000 0.462 54 A N 0.706 123.551 122.820 0.041 0.000 1.940 54 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 54 A C 2.215 179.789 177.584 -0.017 0.000 1.176 54 A CA 2.352 54.430 52.037 0.068 0.000 0.631 54 A CB -0.729 18.341 19.000 0.116 0.000 0.814 54 A HN 0.634 nan 8.150 nan 0.000 0.446 55 L N -1.440 119.754 121.223 -0.049 0.000 2.027 55 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 55 L C 2.864 179.638 176.870 -0.159 0.000 1.074 55 L CA 1.687 56.485 54.840 -0.071 0.000 0.745 55 L CB -0.472 41.559 42.059 -0.047 0.000 0.898 55 L HN 0.400 nan 8.230 nan 0.000 0.433 56 Q N 0.147 119.774 119.800 -0.289 0.000 2.084 56 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 56 Q C 2.228 177.990 176.000 -0.397 0.000 0.978 56 Q CA 1.976 57.465 55.803 -0.524 0.000 0.844 56 Q CB -0.357 27.615 28.738 -1.276 0.000 0.898 56 Q HN 0.433 nan 8.270 nan 0.000 0.426 57 A N 0.525 123.156 122.820 -0.315 0.000 1.917 57 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 57 A C 2.019 179.416 177.584 -0.312 0.000 1.182 57 A CA 1.848 53.693 52.037 -0.321 0.000 0.633 57 A CB -0.584 18.298 19.000 -0.196 0.000 0.819 57 A HN 0.400 nan 8.150 nan 0.000 0.448 58 E N -0.609 119.516 120.200 -0.124 0.000 2.112 58 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 58 E C 2.034 178.581 176.600 -0.088 0.000 0.979 58 E CA 1.119 57.499 56.400 -0.033 0.000 0.814 58 E CB -0.225 29.491 29.700 0.027 0.000 0.762 58 E HN 0.688 nan 8.360 nan 0.000 0.460 59 K N 0.830 121.154 120.400 -0.128 0.000 2.074 59 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 59 K C 1.610 178.134 176.600 -0.128 0.000 1.048 59 K CA 1.445 57.659 56.287 -0.122 0.000 0.926 59 K CB 0.010 32.421 32.500 -0.148 0.000 0.713 59 K HN 0.039 nan 8.250 nan 0.000 0.444 60 L N -1.685 119.435 121.223 -0.171 0.000 2.910 60 L HA 0.355 4.695 4.340 -0.000 0.000 0.252 60 L C -0.415 176.372 176.870 -0.138 0.000 1.195 60 L CA -0.121 54.629 54.840 -0.150 0.000 1.003 60 L CB -0.102 41.854 42.059 -0.172 0.000 1.328 60 L HN 0.035 nan 8.230 nan 0.000 0.540 61 D N 1.052 121.351 120.400 -0.167 0.000 2.697 61 D HA -0.315 4.325 4.640 -0.000 0.000 0.235 61 D C -0.346 175.823 176.300 -0.219 0.000 1.167 61 D CA 1.260 55.156 54.000 -0.173 0.000 0.656 61 D CB -1.148 39.632 40.800 -0.034 0.000 1.025 61 D HN 0.798 nan 8.370 nan 0.000 0.419 62 H N -0.252 118.485 119.070 -0.555 0.000 3.108 62 H HA 0.428 4.983 4.556 -0.000 0.000 0.329 62 H C -0.752 174.209 175.328 -0.612 0.000 0.978 62 H CA -0.679 55.111 56.048 -0.429 0.000 1.413 62 H CB 0.692 30.300 29.762 -0.258 0.000 1.670 62 H HN 0.210 nan 8.280 nan 0.000 0.512 63 H N 3.871 122.738 119.070 -0.339 0.000 2.544 63 H HA 0.471 5.027 4.556 -0.000 0.000 0.342 63 H C -2.181 172.940 175.328 -0.346 0.000 1.185 63 H CA -1.738 54.123 56.048 -0.312 0.000 1.264 63 H CB 1.164 30.777 29.762 -0.247 0.000 1.607 63 H HN 0.488 nan 8.280 nan 0.000 0.550 64 P HA 0.237 nan 4.420 nan 0.000 0.295 64 P C -1.154 175.961 177.300 -0.309 0.000 1.319 64 P CA -0.989 61.891 63.100 -0.367 0.000 0.940 64 P CB 1.787 33.086 31.700 -0.668 0.000 1.192 65 E N 1.883 122.069 120.200 -0.022 0.000 2.089 65 E HA 0.346 4.696 4.350 -0.000 0.000 0.284 65 E C -0.737 176.082 176.600 0.366 0.000 1.023 65 E CA -0.438 56.052 56.400 0.151 0.000 0.819 65 E CB 0.526 30.349 29.700 0.204 0.000 1.076 65 E HN 0.409 nan 8.360 nan 0.000 0.396 66 W N 3.253 124.712 121.300 0.264 0.000 3.031 66 W HA 0.672 5.332 4.660 -0.000 0.000 0.337 66 W C -1.902 174.855 176.519 0.397 0.000 1.187 66 W CA -2.210 55.335 57.345 0.333 0.000 1.166 66 W CB 0.060 29.681 29.460 0.268 0.000 1.437 66 W HN 0.331 nan 8.180 nan 0.000 0.551 67 F N 3.214 123.463 119.950 0.497 0.000 2.556 67 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 67 F C -1.056 174.923 175.800 0.299 0.000 1.106 67 F CA -0.793 57.418 58.000 0.353 0.000 0.911 67 F CB 1.585 40.828 39.000 0.405 0.000 1.190 67 F HN 0.526 nan 8.300 nan 0.000 0.448 68 N N 4.874 123.097 118.700 -0.795 0.000 2.260 68 N HA 0.649 5.389 4.740 -0.000 0.000 0.293 68 N C -2.388 172.760 175.510 -0.603 0.000 1.058 68 N CA -0.377 52.361 53.050 -0.522 0.000 0.824 68 N CB 2.602 40.974 38.487 -0.191 0.000 1.551 68 N HN 0.478 nan 8.380 nan 0.000 0.475 69 V N 4.355 124.122 119.914 -0.245 0.000 2.612 69 V HA 0.301 4.421 4.120 -0.000 0.000 0.301 69 V C 0.299 176.502 176.094 0.181 0.000 1.059 69 V CA -0.630 61.656 62.300 -0.024 0.000 0.886 69 V CB 0.600 32.478 31.823 0.092 0.000 1.007 69 V HN 0.892 nan 8.190 nan 0.000 0.426 70 Y N 5.201 125.510 120.300 0.014 0.000 2.746 70 Y HA -0.435 4.115 4.550 -0.000 0.000 0.475 70 Y C 1.684 177.741 175.900 0.263 0.000 1.088 70 Y CA 2.654 60.808 58.100 0.090 0.000 2.897 70 Y CB -0.696 37.805 38.460 0.068 0.000 1.110 70 Y HN 0.949 nan 8.280 nan 0.000 0.609 71 N N 1.692 120.335 118.700 -0.095 0.000 2.235 71 N HA 0.131 4.871 4.740 -0.000 0.000 0.209 71 N C -0.947 174.682 175.510 0.199 0.000 1.122 71 N CA 0.404 53.379 53.050 -0.124 0.000 0.845 71 N CB -0.046 38.270 38.487 -0.286 0.000 1.004 71 N HN 0.574 nan 8.380 nan 0.000 0.499 72 K N 0.071 120.599 120.400 0.213 0.000 2.259 72 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 72 K C -1.012 175.667 176.600 0.131 0.000 0.942 72 K CA -0.957 55.450 56.287 0.200 0.000 0.816 72 K CB 2.814 35.425 32.500 0.186 0.000 1.155 72 K HN -0.201 nan 8.250 nan 0.000 0.428 73 V N 2.285 122.254 119.914 0.091 0.000 2.623 73 V HA 0.231 4.351 4.120 -0.000 0.000 0.304 73 V C -1.292 174.796 176.094 -0.010 0.000 1.054 73 V CA -0.996 61.382 62.300 0.130 0.000 0.882 73 V CB 1.406 33.413 31.823 0.307 0.000 1.002 73 V HN 0.749 nan 8.190 nan 0.000 0.424 74 H N 4.156 123.492 119.070 0.443 0.000 2.457 74 H HA 0.769 5.325 4.556 -0.000 0.000 0.335 74 H C -0.629 174.973 175.328 0.456 0.000 1.115 74 H CA -0.475 55.779 56.048 0.343 0.000 1.219 74 H CB 1.639 31.722 29.762 0.535 0.000 1.471 74 H HN 0.531 nan 8.280 nan 0.000 0.491 75 I N 2.254 123.051 120.570 0.377 0.000 2.498 75 I HA 0.287 4.456 4.170 -0.000 0.000 0.290 75 I C -0.486 175.950 176.117 0.531 0.000 1.032 75 I CA -0.465 61.147 61.300 0.520 0.000 1.073 75 I CB 2.155 40.492 38.000 0.561 0.000 1.251 75 I HN 0.548 nan 8.210 nan 0.000 0.426 76 T N 6.959 121.851 114.554 0.564 0.000 2.829 76 T HA 0.711 5.060 4.350 -0.000 0.000 0.280 76 T C -0.483 174.442 174.700 0.376 0.000 0.999 76 T CA -0.519 61.911 62.100 0.551 0.000 0.983 76 T CB 1.306 70.459 68.868 0.474 0.000 0.968 76 T HN 0.259 nan 8.240 nan 0.000 0.446 77 L N 2.087 123.524 121.223 0.356 0.000 2.408 77 L HA 0.846 5.186 4.340 -0.000 0.000 0.268 77 L C -0.185 176.799 176.870 0.190 0.000 0.986 77 L CA -0.735 54.242 54.840 0.229 0.000 0.820 77 L CB 2.187 44.344 42.059 0.162 0.000 1.303 77 L HN 0.643 nan 8.230 nan 0.000 0.411 78 S N 0.351 116.153 115.700 0.169 0.000 2.560 78 S HA 0.407 4.877 4.470 -0.000 0.000 0.283 78 S C -1.013 173.685 174.600 0.163 0.000 1.141 78 S CA -0.476 57.813 58.200 0.149 0.000 0.902 78 S CB 1.816 65.091 63.200 0.126 0.000 1.104 78 S HN 0.543 nan 8.310 nan 0.000 0.454 79 T N 4.866 119.528 114.554 0.179 0.000 2.739 79 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 79 T C 1.249 176.017 174.700 0.113 0.000 0.929 79 T CA -0.282 61.950 62.100 0.220 0.000 1.014 79 T CB 0.398 69.429 68.868 0.273 0.000 0.914 79 T HN 0.713 nan 8.240 nan 0.000 0.509 80 H N 3.889 122.986 119.070 0.045 0.000 2.290 80 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 80 H C 2.042 177.392 175.328 0.037 0.000 1.087 80 H CA 2.349 58.415 56.048 0.029 0.000 1.291 80 H CB 0.200 29.964 29.762 0.002 0.000 1.369 80 H HN 0.832 nan 8.280 nan 0.000 0.492 81 E N 0.492 120.652 120.200 -0.067 0.000 2.219 81 E HA -0.163 4.186 4.350 -0.000 0.000 0.198 81 E C 2.036 178.549 176.600 -0.144 0.000 0.998 81 E CA 1.827 58.190 56.400 -0.062 0.000 0.818 81 E CB -0.313 29.470 29.700 0.139 0.000 0.741 81 E HN 0.590 nan 8.360 nan 0.000 0.477 82 C N -0.699 118.533 119.300 -0.112 0.000 2.735 82 C HA 0.719 5.178 4.460 -0.000 0.000 0.271 82 C C 1.432 176.337 174.990 -0.141 0.000 1.281 82 C CA -0.305 58.631 59.018 -0.137 0.000 1.719 82 C CB -0.335 27.337 27.740 -0.113 0.000 2.024 82 C HN 0.560 nan 8.230 nan 0.000 0.566 83 A N -0.206 122.504 122.820 -0.184 0.000 3.009 83 A HA 0.332 4.652 4.320 -0.000 0.000 0.264 83 A C 0.629 178.180 177.584 -0.054 0.000 1.408 83 A CA 1.219 53.163 52.037 -0.155 0.000 0.789 83 A CB -1.651 17.256 19.000 -0.155 0.000 1.040 83 A HN 2.009 nan 8.150 nan 0.000 0.576 84 G N -2.253 106.537 108.800 -0.017 0.000 2.341 84 G HA2 0.596 4.556 3.960 -0.000 0.000 0.299 84 G HA3 0.596 4.556 3.960 -0.000 0.000 0.299 84 G C -1.030 173.898 174.900 0.047 0.000 1.274 84 G CA -0.360 44.751 45.100 0.019 0.000 0.853 84 G HN 1.036 nan 8.290 nan 0.000 0.493 85 L N 1.553 122.804 121.223 0.046 0.000 2.490 85 L HA 0.517 4.856 4.340 -0.000 0.000 0.274 85 L C 1.300 178.200 176.870 0.050 0.000 1.201 85 L CA 0.277 55.146 54.840 0.049 0.000 0.869 85 L CB 0.728 42.805 42.059 0.031 0.000 1.123 85 L HN 0.916 nan 8.230 nan 0.000 0.484 86 S N 1.588 117.321 115.700 0.055 0.000 2.810 86 S HA 0.492 4.962 4.470 -0.000 0.000 0.315 86 S C 0.698 175.280 174.600 -0.031 0.000 1.138 86 S CA -0.677 57.562 58.200 0.065 0.000 0.889 86 S CB 0.990 64.284 63.200 0.157 0.000 1.236 86 S HN 0.589 nan 8.310 nan 0.000 0.548 87 E N 0.395 120.554 120.200 -0.068 0.000 2.107 87 E HA -0.051 4.298 4.350 -0.000 0.000 0.191 87 E C 2.119 178.592 176.600 -0.213 0.000 0.982 87 E CA 0.464 56.792 56.400 -0.120 0.000 0.809 87 E CB -0.127 29.505 29.700 -0.114 0.000 0.756 87 E HN 0.418 nan 8.360 nan 0.000 0.459 88 R N 1.467 121.776 120.500 -0.318 0.000 2.133 88 R HA -0.207 4.132 4.340 -0.000 0.000 0.245 88 R C 1.751 177.674 176.300 -0.629 0.000 1.137 88 R CA 1.730 57.456 56.100 -0.624 0.000 0.947 88 R CB -0.869 28.785 30.300 -1.076 0.000 0.865 88 R HN 0.352 nan 8.270 nan 0.000 0.437 89 D N 0.801 120.949 120.400 -0.419 0.000 2.106 89 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 89 D C 2.087 178.256 176.300 -0.218 0.000 0.997 89 D CA 1.132 55.025 54.000 -0.177 0.000 0.834 89 D CB -0.227 40.563 40.800 -0.016 0.000 0.956 89 D HN 0.140 nan 8.370 nan 0.000 0.448 90 I N 1.670 122.119 120.570 -0.201 0.000 2.127 90 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 90 I C 1.931 177.940 176.117 -0.180 0.000 1.075 90 I CA 1.286 62.468 61.300 -0.197 0.000 1.334 90 I CB -1.185 36.732 38.000 -0.138 0.000 1.040 90 I HN 0.048 nan 8.210 nan 0.000 0.405 91 N N 0.954 119.553 118.700 -0.168 0.000 2.043 91 N HA -0.234 4.505 4.740 -0.000 0.000 0.193 91 N C 1.858 177.315 175.510 -0.089 0.000 1.037 91 N CA 0.967 53.945 53.050 -0.121 0.000 0.851 91 N CB -0.405 37.999 38.487 -0.137 0.000 1.027 91 N HN 0.127 nan 8.380 nan 0.000 0.422 92 L N 1.342 122.476 121.223 -0.149 0.000 1.990 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 92 L C 2.222 179.082 176.870 -0.017 0.000 1.072 92 L CA 1.736 56.527 54.840 -0.082 0.000 0.755 92 L CB -1.026 40.973 42.059 -0.100 0.000 0.889 92 L HN 0.236 nan 8.230 nan 0.000 0.432 93 A N -1.415 121.303 122.820 -0.169 0.000 1.908 93 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 93 A C 2.340 179.868 177.584 -0.094 0.000 1.181 93 A CA 2.225 54.074 52.037 -0.314 0.000 0.627 93 A CB -1.019 17.488 19.000 -0.823 0.000 0.818 93 A HN 0.627 nan 8.150 nan 0.000 0.445 94 S N -0.522 115.136 115.700 -0.070 0.000 2.353 94 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 94 S C 1.745 176.393 174.600 0.081 0.000 1.035 94 S CA 1.539 59.745 58.200 0.009 0.000 1.025 94 S CB -0.796 62.402 63.200 -0.002 0.000 0.902 94 S HN 0.644 nan 8.310 nan 0.000 0.440 95 F N 2.491 122.429 119.950 -0.019 0.000 2.095 95 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 95 F C 1.959 177.787 175.800 0.047 0.000 1.104 95 F CA 1.167 59.164 58.000 -0.004 0.000 1.232 95 F CB -0.452 38.517 39.000 -0.051 0.000 0.987 95 F HN 0.074 nan 8.300 nan 0.000 0.475 96 I N 0.276 120.969 120.570 0.204 0.000 2.335 96 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 96 I C 2.273 178.536 176.117 0.244 0.000 1.129 96 I CA 1.153 62.568 61.300 0.192 0.000 1.402 96 I CB -0.524 37.698 38.000 0.370 0.000 1.069 96 I HN 0.194 nan 8.210 nan 0.000 0.424 97 E N 0.463 120.823 120.200 0.266 0.000 2.072 97 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 97 E C 2.151 178.825 176.600 0.125 0.000 0.985 97 E CA 1.149 57.730 56.400 0.301 0.000 0.801 97 E CB -0.180 29.701 29.700 0.303 0.000 0.750 97 E HN 0.538 nan 8.360 nan 0.000 0.452 98 Q N 0.366 120.141 119.800 -0.042 0.000 1.948 98 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 98 Q C 2.395 178.314 176.000 -0.135 0.000 0.992 98 Q CA 1.907 57.630 55.803 -0.132 0.000 0.849 98 Q CB -0.381 28.186 28.738 -0.284 0.000 0.918 98 Q HN 0.071 nan 8.270 nan 0.000 0.421 99 V N 0.930 120.658 119.914 -0.309 0.000 2.277 99 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 99 V C 2.180 178.367 176.094 0.155 0.000 1.067 99 V CA 2.023 64.247 62.300 -0.126 0.000 1.047 99 V CB -1.307 30.396 31.823 -0.200 0.000 0.649 99 V HN 0.528 nan 8.190 nan 0.000 0.447 100 A N -0.481 122.501 122.820 0.270 0.000 1.972 100 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 100 A C 2.331 180.002 177.584 0.144 0.000 1.169 100 A CA 1.988 54.190 52.037 0.275 0.000 0.635 100 A CB -0.579 18.636 19.000 0.359 0.000 0.810 100 A HN 0.401 nan 8.150 nan 0.000 0.446 101 V N 0.804 120.779 119.914 0.101 0.000 2.548 101 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 101 V C 2.916 179.030 176.094 0.033 0.000 1.055 101 V CA 2.093 64.423 62.300 0.051 0.000 1.065 101 V CB -0.836 31.011 31.823 0.038 0.000 0.681 101 V HN 0.814 nan 8.190 nan 0.000 0.462 102 S N 0.728 116.449 115.700 0.036 0.000 2.402 102 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 102 S C 1.707 176.326 174.600 0.032 0.000 1.021 102 S CA 1.379 59.593 58.200 0.024 0.000 0.974 102 S CB -0.443 62.765 63.200 0.013 0.000 0.800 102 S HN 0.576 nan 8.310 nan 0.000 0.484 103 M N 2.849 122.486 119.600 0.062 0.000 2.568 103 M HA 0.127 4.607 4.480 -0.000 0.000 0.226 103 M C 0.514 176.844 176.300 0.050 0.000 1.148 103 M CA 0.117 55.457 55.300 0.067 0.000 1.007 103 M CB -1.101 31.567 32.600 0.113 0.000 1.651 103 M HN 0.341 nan 8.290 nan 0.000 0.488 104 T N 0.000 114.565 114.554 0.018 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 104 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658