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 1i0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 c N 0.333 118.910 118.600 -0.039 0.000 2.397 2 c HA 0.656 5.226 4.570 0.000 0.000 0.325 2 c C 0.426 174.479 174.090 -0.061 0.000 1.201 2 c CA -0.298 56.010 56.329 -0.035 0.000 1.377 2 c CB 0.104 42.593 42.510 -0.035 0.000 2.038 2 c HN 0.673 nan 8.230 nan 0.000 0.457 3 D N 2.094 122.455 120.400 -0.067 0.000 2.117 3 D HA 0.002 4.642 4.640 0.000 0.000 0.198 3 D C -0.414 175.628 176.300 -0.430 0.000 0.982 3 D CA 1.866 55.724 54.000 -0.236 0.000 0.828 3 D CB 0.096 40.766 40.800 -0.216 0.000 0.967 3 D HN 0.673 nan 8.370 nan 0.000 0.464 4 Y N -0.232 120.098 120.300 0.050 0.000 2.326 4 Y HA 0.288 4.838 4.550 0.000 0.000 0.329 4 Y C -0.251 175.691 175.900 0.070 0.000 0.973 4 Y CA -0.646 57.493 58.100 0.065 0.000 1.162 4 Y CB 2.090 40.612 38.460 0.104 0.000 1.147 4 Y HN -0.403 nan 8.280 nan 0.000 0.456 5 T N 3.438 118.086 114.554 0.155 0.000 2.801 5 T HA 0.319 4.669 4.350 0.000 0.000 0.306 5 T C -0.681 174.081 174.700 0.103 0.000 1.020 5 T CA -0.326 61.823 62.100 0.081 0.000 0.948 5 T CB -0.282 68.603 68.868 0.028 0.000 0.962 5 T HN 0.614 nan 8.240 nan 0.000 0.465 6 c N 4.099 122.765 118.600 0.111 0.000 2.239 6 c HA 0.726 5.296 4.570 0.000 0.000 0.323 6 c C 1.752 175.886 174.090 0.074 0.000 1.205 6 c CA -0.125 56.280 56.329 0.127 0.000 1.584 6 c CB -0.713 41.946 42.510 0.248 0.000 2.201 6 c HN 1.233 nan 8.230 nan 0.000 0.475 7 G N 4.238 113.075 108.800 0.062 0.000 2.815 7 G HA2 -0.350 3.610 3.960 0.000 0.000 0.326 7 G HA3 -0.350 3.610 3.960 0.000 0.000 0.326 7 G C 1.042 175.954 174.900 0.020 0.000 1.191 7 G CA 1.105 46.232 45.100 0.045 0.000 0.965 7 G HN 1.301 nan 8.290 nan 0.000 0.564 8 S N 0.121 115.823 115.700 0.003 0.000 2.666 8 S HA 0.333 4.803 4.470 0.000 0.000 0.239 8 S C 0.329 174.892 174.600 -0.061 0.000 1.031 8 S CA 0.529 58.717 58.200 -0.020 0.000 1.015 8 S CB 0.203 63.395 63.200 -0.013 0.000 0.981 8 S HN 0.732 nan 8.310 nan 0.000 0.547 9 N N 0.723 119.371 118.700 -0.087 0.000 2.524 9 N HA 0.503 5.243 4.740 0.000 0.000 0.283 9 N C -1.311 173.998 175.510 -0.335 0.000 1.142 9 N CA -0.431 52.478 53.050 -0.235 0.000 0.984 9 N CB 1.309 39.638 38.487 -0.263 0.000 1.155 9 N HN 0.289 nan 8.380 nan 0.000 0.467 10 c N 3.265 121.584 118.600 -0.469 0.000 2.340 10 c HA 0.527 5.097 4.570 0.000 0.000 0.323 10 c C -1.457 172.348 174.090 -0.475 0.000 1.260 10 c CA -0.616 55.505 56.329 -0.347 0.000 1.464 10 c CB -1.158 41.255 42.510 -0.162 0.000 2.156 10 c HN 0.628 nan 8.230 nan 0.000 0.476 11 Y N 3.783 124.131 120.300 0.081 0.000 2.393 11 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 11 Y C 0.839 176.826 175.900 0.145 0.000 0.988 11 Y CA -0.381 57.779 58.100 0.101 0.000 1.078 11 Y CB 1.798 40.315 38.460 0.095 0.000 1.203 11 Y HN 0.772 nan 8.280 nan 0.000 0.453 12 S N -0.346 115.513 115.700 0.264 0.000 2.713 12 S HA 0.222 4.692 4.470 0.000 0.000 0.277 12 S C 1.416 176.156 174.600 0.233 0.000 1.168 12 S CA -0.040 58.269 58.200 0.182 0.000 0.994 12 S CB 1.387 64.650 63.200 0.106 0.000 1.054 12 S HN 0.707 nan 8.310 nan 0.000 0.555 13 S N 0.797 116.594 115.700 0.161 0.000 2.359 13 S HA -0.158 4.313 4.470 0.000 0.000 0.224 13 S C 2.066 176.740 174.600 0.124 0.000 1.035 13 S CA 2.018 60.321 58.200 0.172 0.000 1.018 13 S CB -1.312 61.941 63.200 0.089 0.000 0.876 13 S HN 0.964 nan 8.310 nan 0.000 0.448 14 S N 0.771 116.523 115.700 0.087 0.000 2.428 14 S HA -0.066 4.404 4.470 0.000 0.000 0.230 14 S C 1.447 176.087 174.600 0.066 0.000 1.014 14 S CA 1.031 59.267 58.200 0.061 0.000 0.957 14 S CB -0.582 62.647 63.200 0.047 0.000 0.784 14 S HN 0.509 nan 8.310 nan 0.000 0.499 15 D N 1.959 122.419 120.400 0.100 0.000 2.084 15 D HA -0.036 4.604 4.640 0.000 0.000 0.194 15 D C 2.199 178.518 176.300 0.033 0.000 0.990 15 D CA 1.179 55.241 54.000 0.103 0.000 0.826 15 D CB -0.625 40.301 40.800 0.209 0.000 0.971 15 D HN 0.318 nan 8.370 nan 0.000 0.453 16 V N 0.867 120.789 119.914 0.012 0.000 2.343 16 V HA -0.228 3.892 4.120 0.000 0.000 0.247 16 V C 2.625 178.687 176.094 -0.054 0.000 1.051 16 V CA 1.910 64.150 62.300 -0.100 0.000 1.036 16 V CB -0.612 31.094 31.823 -0.196 0.000 0.654 16 V HN 0.190 nan 8.190 nan 0.000 0.451 17 S N -0.514 115.178 115.700 -0.014 0.000 2.368 17 S HA -0.235 4.235 4.470 0.000 0.000 0.225 17 S C 2.090 176.675 174.600 -0.026 0.000 1.030 17 S CA 2.414 60.598 58.200 -0.027 0.000 0.999 17 S CB -0.411 62.784 63.200 -0.008 0.000 0.844 17 S HN 0.684 nan 8.310 nan 0.000 0.459 18 T N 1.845 116.402 114.554 0.005 0.000 2.746 18 T HA 0.055 4.405 4.350 0.000 0.000 0.267 18 T C 2.054 176.783 174.700 0.049 0.000 1.039 18 T CA 1.309 63.422 62.100 0.021 0.000 1.142 18 T CB -0.646 68.247 68.868 0.043 0.000 0.866 18 T HN 0.535 nan 8.240 nan 0.000 0.444 19 A N 1.103 123.968 122.820 0.075 0.000 1.873 19 A HA -0.123 4.197 4.320 0.000 0.000 0.215 19 A C 2.279 179.975 177.584 0.187 0.000 1.186 19 A CA 1.697 53.862 52.037 0.213 0.000 0.616 19 A CB -0.766 18.312 19.000 0.131 0.000 0.823 19 A HN 0.525 nan 8.150 nan 0.000 0.442 20 Q N -0.484 119.343 119.800 0.046 0.000 2.061 20 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 20 Q C 2.202 178.021 176.000 -0.303 0.000 0.984 20 Q CA 1.783 57.535 55.803 -0.086 0.000 0.846 20 Q CB -0.350 28.329 28.738 -0.098 0.000 0.902 20 Q HN 0.606 nan 8.270 nan 0.000 0.421 21 A N 0.596 123.299 122.820 -0.196 0.000 1.933 21 A HA -0.138 4.182 4.320 0.000 0.000 0.218 21 A C 2.237 179.689 177.584 -0.220 0.000 1.175 21 A CA 1.719 53.642 52.037 -0.189 0.000 0.628 21 A CB -0.884 18.052 19.000 -0.107 0.000 0.814 21 A HN 0.566 nan 8.150 nan 0.000 0.444 22 A N -0.495 122.202 122.820 -0.204 0.000 1.873 22 A HA 0.148 4.468 4.320 0.000 0.000 0.215 22 A C 2.441 179.629 177.584 -0.660 0.000 1.186 22 A CA 1.911 53.803 52.037 -0.243 0.000 0.616 22 A CB -1.422 17.597 19.000 0.032 0.000 0.823 22 A HN 0.721 nan 8.150 nan 0.000 0.442 23 G N -1.928 106.148 108.800 -1.207 0.000 2.418 23 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 23 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 23 G C 1.563 176.009 174.900 -0.756 0.000 1.158 23 G CA 1.252 45.367 45.100 -1.641 0.000 0.771 23 G HN 0.543 nan 8.290 nan 0.000 0.545 24 Y N 1.543 121.221 120.300 -1.036 0.000 2.224 24 Y HA -0.107 4.444 4.550 0.000 0.000 0.289 24 Y C 2.733 178.389 175.900 -0.407 0.000 1.146 24 Y CA 2.054 59.604 58.100 -0.917 0.000 1.182 24 Y CB -0.112 37.802 38.460 -0.910 0.000 0.983 24 Y HN 0.167 nan 8.280 nan 0.000 0.524 25 K N 0.503 120.683 120.400 -0.368 0.000 2.026 25 K HA -0.122 4.199 4.320 0.000 0.000 0.208 25 K C 2.008 178.420 176.600 -0.312 0.000 1.048 25 K CA 1.868 57.967 56.287 -0.313 0.000 0.929 25 K CB -0.737 31.646 32.500 -0.195 0.000 0.713 25 K HN 0.453 nan 8.250 nan 0.000 0.439 26 L N -0.209 120.833 121.223 -0.302 0.000 2.083 26 L HA -0.205 4.135 4.340 0.000 0.000 0.209 26 L C 2.506 179.259 176.870 -0.195 0.000 1.083 26 L CA 1.761 56.476 54.840 -0.209 0.000 0.752 26 L CB -0.719 41.226 42.059 -0.189 0.000 0.899 26 L HN 0.413 nan 8.230 nan 0.000 0.433 27 H N 0.545 119.426 119.070 -0.316 0.000 2.319 27 H HA -0.189 4.367 4.556 0.000 0.000 0.299 27 H C 2.106 177.215 175.328 -0.366 0.000 1.092 27 H CA 1.990 57.843 56.048 -0.326 0.000 1.302 27 H CB 0.039 29.584 29.762 -0.361 0.000 1.373 27 H HN 0.297 nan 8.280 nan 0.000 0.497 28 E N -0.376 119.436 120.200 -0.648 0.000 2.085 28 E HA -0.149 4.201 4.350 0.000 0.000 0.194 28 E C 1.009 177.374 176.600 -0.392 0.000 0.994 28 E CA 1.255 57.299 56.400 -0.593 0.000 0.801 28 E CB 0.046 29.442 29.700 -0.506 0.000 0.743 28 E HN 0.651 nan 8.360 nan 0.000 0.453 29 D N -0.749 119.473 120.400 -0.296 0.000 2.328 29 D HA 0.053 4.693 4.640 0.000 0.000 0.226 29 D C 0.878 177.081 176.300 -0.163 0.000 1.066 29 D CA 0.664 54.548 54.000 -0.193 0.000 0.861 29 D CB 0.466 41.180 40.800 -0.142 0.000 0.912 29 D HN 0.267 nan 8.370 nan 0.000 0.521 30 G N 1.472 110.146 108.800 -0.209 0.000 2.249 30 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 30 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 30 G C -0.018 174.846 174.900 -0.059 0.000 1.036 30 G CA 0.152 45.169 45.100 -0.137 0.000 0.824 30 G HN 0.362 nan 8.290 nan 0.000 0.504 31 E N -0.127 120.044 120.200 -0.049 0.000 2.212 31 E HA 0.698 5.049 4.350 0.000 0.000 0.270 31 E C 0.370 177.016 176.600 0.077 0.000 0.956 31 E CA -0.068 56.337 56.400 0.008 0.000 0.825 31 E CB 1.561 31.257 29.700 -0.006 0.000 1.167 31 E HN 0.426 nan 8.360 nan 0.000 0.400 32 T N -1.956 112.672 114.554 0.124 0.000 2.883 32 T HA 0.695 5.045 4.350 0.000 0.000 0.301 32 T C -0.602 174.235 174.700 0.229 0.000 1.158 32 T CA -0.899 61.334 62.100 0.221 0.000 1.007 32 T CB 1.277 70.266 68.868 0.201 0.000 1.186 32 T HN 0.329 nan 8.240 nan 0.000 0.499 33 V N -2.390 117.729 119.914 0.343 0.000 3.049 33 V HA 1.009 5.129 4.120 0.000 0.000 0.309 33 V C 0.262 176.574 176.094 0.363 0.000 1.148 33 V CA -0.105 62.359 62.300 0.273 0.000 0.990 33 V CB 0.820 32.771 31.823 0.213 0.000 1.039 33 V HN 2.314 nan 8.190 nan 0.000 0.430 34 G N 2.068 111.009 108.800 0.236 0.000 2.690 34 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 34 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 34 G C 0.587 175.612 174.900 0.208 0.000 1.277 34 G CA 0.352 45.640 45.100 0.312 0.000 0.799 34 G HN 2.433 nan 8.290 nan 0.000 0.613 35 S N -0.242 115.566 115.700 0.179 0.000 2.440 35 S HA -0.113 4.357 4.470 0.000 0.000 0.238 35 S C 1.511 176.144 174.600 0.056 0.000 1.010 35 S CA 1.999 60.261 58.200 0.103 0.000 0.972 35 S CB -0.049 63.208 63.200 0.096 0.000 0.774 35 S HN 0.804 nan 8.310 nan 0.000 0.501 36 N N 0.895 119.616 118.700 0.036 0.000 2.251 36 N HA 0.271 5.011 4.740 0.000 0.000 0.217 36 N C -0.668 174.664 175.510 -0.297 0.000 1.124 36 N CA 0.287 53.241 53.050 -0.161 0.000 0.843 36 N CB 0.102 38.465 38.487 -0.206 0.000 1.024 36 N HN 0.281 nan 8.380 nan 0.000 0.501 37 S N 0.373 116.030 115.700 -0.071 0.000 3.572 37 S HA -0.237 4.233 4.470 0.000 0.000 0.394 37 S C -0.655 174.022 174.600 0.128 0.000 0.923 37 S CA 0.388 58.617 58.200 0.048 0.000 1.291 37 S CB -1.916 61.303 63.200 0.031 0.000 0.914 37 S HN 0.330 nan 8.310 nan 0.000 0.545 38 Y N 1.580 122.137 120.300 0.429 0.000 2.299 38 Y HA 0.471 5.022 4.550 0.000 0.000 0.326 38 Y C -1.388 174.901 175.900 0.648 0.000 1.164 38 Y CA -2.042 56.357 58.100 0.499 0.000 1.234 38 Y CB 0.565 39.233 38.460 0.346 0.000 1.219 38 Y HN 0.148 nan 8.280 nan 0.000 0.497 39 P HA 0.202 nan 4.420 nan 0.000 0.281 39 P C -1.273 176.292 177.300 0.442 0.000 1.249 39 P CA -0.124 63.363 63.100 0.645 0.000 0.810 39 P CB 1.562 33.562 31.700 0.500 0.000 1.008 40 H N -2.499 116.808 119.070 0.395 0.000 2.985 40 H HA 0.657 5.213 4.556 0.000 0.000 0.360 40 H C -0.339 175.190 175.328 0.335 0.000 1.221 40 H CA -1.101 55.137 56.048 0.318 0.000 1.121 40 H CB -0.058 29.790 29.762 0.144 0.000 1.854 40 H HN 0.418 nan 8.280 nan 0.000 0.551 41 K N 0.995 121.681 120.400 0.476 0.000 2.524 41 K HA 0.144 4.464 4.320 0.000 0.000 0.279 41 K C -1.148 175.542 176.600 0.149 0.000 0.993 41 K CA 0.462 56.797 56.287 0.079 0.000 1.030 41 K CB -0.554 31.962 32.500 0.028 0.000 0.891 41 K HN 0.740 nan 8.250 nan 0.000 0.488 42 Y N 2.858 123.049 120.300 -0.181 0.000 2.388 42 Y HA 0.267 4.817 4.550 0.000 0.000 0.328 42 Y C 0.600 176.424 175.900 -0.126 0.000 0.963 42 Y CA -1.339 56.682 58.100 -0.131 0.000 1.240 42 Y CB 1.128 39.475 38.460 -0.187 0.000 1.118 42 Y HN 0.770 nan 8.280 nan 0.000 0.484 43 N N 3.789 122.105 118.700 -0.639 0.000 2.515 43 N HA -0.136 4.604 4.740 0.000 0.000 0.185 43 N C 0.023 175.157 175.510 -0.628 0.000 1.109 43 N CA 0.823 53.515 53.050 -0.596 0.000 0.903 43 N CB -0.203 37.838 38.487 -0.743 0.000 0.969 43 N HN 0.774 nan 8.380 nan 0.000 0.450 44 N N 0.001 118.048 118.700 -1.089 0.000 2.746 44 N HA -0.217 4.524 4.740 0.000 0.000 0.250 44 N C -0.181 175.094 175.510 -0.391 0.000 1.055 44 N CA 0.151 52.819 53.050 -0.637 0.000 0.699 44 N CB -1.578 36.879 38.487 -0.050 0.000 0.919 44 N HN 0.176 nan 8.380 nan 0.000 0.548 45 Y N -0.090 120.011 120.300 -0.332 0.000 2.352 45 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 45 Y C 1.954 177.706 175.900 -0.248 0.000 1.136 45 Y CA 1.094 59.070 58.100 -0.207 0.000 1.227 45 Y CB -0.109 38.272 38.460 -0.131 0.000 0.991 45 Y HN 0.324 nan 8.280 nan 0.000 0.545 46 E N -0.376 119.682 120.200 -0.237 0.000 2.409 46 E HA 0.053 4.403 4.350 0.000 0.000 0.198 46 E C 1.811 178.057 176.600 -0.590 0.000 1.024 46 E CA 0.775 56.864 56.400 -0.519 0.000 0.861 46 E CB -0.548 28.480 29.700 -1.120 0.000 0.788 46 E HN 0.413 nan 8.360 nan 0.000 0.521 47 G N 0.575 109.118 108.800 -0.429 0.000 2.273 47 G HA2 -0.305 3.656 3.960 0.000 0.000 0.280 47 G HA3 -0.305 3.656 3.960 0.000 0.000 0.280 47 G C -0.165 174.529 174.900 -0.343 0.000 1.047 47 G CA -0.079 44.841 45.100 -0.299 0.000 0.869 47 G HN 0.127 nan 8.290 nan 0.000 0.502 48 F N -0.043 119.653 119.950 -0.423 0.000 2.539 48 F HA 0.247 4.774 4.527 0.000 0.000 0.340 48 F C 1.356 176.774 175.800 -0.637 0.000 1.185 48 F CA 0.001 57.632 58.000 -0.614 0.000 1.333 48 F CB 0.466 38.849 39.000 -1.029 0.000 1.152 48 F HN 0.043 nan 8.300 nan 0.000 0.602 49 D N 2.907 123.215 120.400 -0.153 0.000 2.688 49 D HA 0.158 4.798 4.640 0.000 0.000 0.228 49 D C -0.482 175.833 176.300 0.026 0.000 1.116 49 D CA -0.281 53.681 54.000 -0.063 0.000 1.023 49 D CB -1.287 39.518 40.800 0.009 0.000 1.100 49 D HN 0.179 nan 8.370 nan 0.000 0.487 50 F N 1.015 120.985 119.950 0.034 0.000 2.456 50 F HA 0.231 4.758 4.527 0.000 0.000 0.358 50 F C 2.059 177.893 175.800 0.056 0.000 1.095 50 F CA -1.312 56.684 58.000 -0.007 0.000 1.216 50 F CB 1.440 40.364 39.000 -0.127 0.000 1.125 50 F HN 0.303 nan 8.300 nan 0.000 0.549 51 S N 0.655 116.505 115.700 0.251 0.000 2.556 51 S HA 0.258 4.728 4.470 0.000 0.000 0.216 51 S C 0.157 174.847 174.600 0.149 0.000 0.970 51 S CA 0.021 58.318 58.200 0.162 0.000 0.912 51 S CB -0.761 62.505 63.200 0.109 0.000 0.790 51 S HN 0.359 nan 8.310 nan 0.000 0.504 52 V N -1.243 118.780 119.914 0.182 0.000 2.881 52 V HA 0.713 4.833 4.120 0.000 0.000 0.316 52 V C 0.059 176.286 176.094 0.222 0.000 1.070 52 V CA -0.938 61.453 62.300 0.152 0.000 0.976 52 V CB 1.337 33.221 31.823 0.102 0.000 1.038 52 V HN 0.159 nan 8.190 nan 0.000 0.446 53 S N 2.095 117.858 115.700 0.105 0.000 2.585 53 S HA 0.401 4.871 4.470 0.000 0.000 0.273 53 S C 0.605 175.058 174.600 -0.246 0.000 1.339 53 S CA 0.027 58.234 58.200 0.011 0.000 1.028 53 S CB 0.824 64.014 63.200 -0.016 0.000 0.906 53 S HN 1.352 nan 8.310 nan 0.000 0.528 54 S N 2.541 117.949 115.700 -0.488 0.000 2.661 54 S HA 0.494 4.965 4.470 0.000 0.000 0.265 54 S C -2.548 171.777 174.600 -0.459 0.000 1.225 54 S CA -1.137 56.451 58.200 -1.020 0.000 0.986 54 S CB -0.337 62.428 63.200 -0.725 0.000 1.008 54 S HN 0.549 nan 8.310 nan 0.000 0.565 55 P HA 0.312 nan 4.420 nan 0.000 0.274 55 P C -1.418 175.416 177.300 -0.775 0.000 1.237 55 P CA -0.265 62.495 63.100 -0.567 0.000 0.793 55 P CB 0.151 31.652 31.700 -0.331 0.000 0.977 56 Y N -0.091 119.923 120.300 -0.476 0.000 2.487 56 Y HA 0.513 5.063 4.550 0.000 0.000 0.337 56 Y C -0.027 175.317 175.900 -0.927 0.000 1.076 56 Y CA -0.332 57.456 58.100 -0.520 0.000 1.115 56 Y CB 1.425 39.759 38.460 -0.210 0.000 1.235 56 Y HN 0.265 nan 8.280 nan 0.000 0.468 57 Y N -0.147 119.935 120.300 -0.363 0.000 2.442 57 Y HA 0.364 4.914 4.550 0.000 0.000 0.344 57 Y C -0.457 175.032 175.900 -0.686 0.000 0.976 57 Y CA -1.555 56.214 58.100 -0.552 0.000 1.040 57 Y CB 1.867 39.790 38.460 -0.894 0.000 1.228 57 Y HN 0.557 nan 8.280 nan 0.000 0.451 58 E N 2.955 122.984 120.200 -0.285 0.000 2.242 58 E HA 0.381 4.731 4.350 0.000 0.000 0.275 58 E C -1.334 175.258 176.600 -0.014 0.000 1.002 58 E CA -0.827 55.392 56.400 -0.301 0.000 0.841 58 E CB 2.542 32.049 29.700 -0.321 0.000 1.109 58 E HN 0.701 nan 8.360 nan 0.000 0.394 59 W N 3.472 124.609 121.300 -0.272 0.000 3.259 59 W HA 0.319 4.980 4.660 0.001 0.000 0.331 59 W C -3.100 173.190 176.519 -0.381 0.000 1.144 59 W CA -2.490 54.740 57.345 -0.192 0.000 1.227 59 W CB 2.079 31.616 29.460 0.129 0.000 1.371 59 W HN 0.418 nan 8.180 nan 0.000 0.491 60 P HA 0.151 nan 4.420 nan 0.000 0.268 60 P C -0.583 176.194 177.300 -0.872 0.000 1.204 60 P CA 0.396 62.803 63.100 -1.156 0.000 0.768 60 P CB 1.060 31.796 31.700 -1.607 0.000 0.842 61 I N 3.796 124.034 120.570 -0.552 0.000 2.389 61 I HA 0.305 4.475 4.170 0.000 0.000 0.288 61 I C -1.078 174.844 176.117 -0.326 0.000 0.999 61 I CA -1.046 59.987 61.300 -0.445 0.000 1.129 61 I CB 0.692 38.315 38.000 -0.628 0.000 1.288 61 I HN 0.100 nan 8.210 nan 0.000 0.444 62 L N 6.985 128.133 121.223 -0.125 0.000 2.292 62 L HA 0.310 4.650 4.340 0.000 0.000 0.284 62 L C 1.597 178.631 176.870 0.273 0.000 1.065 62 L CA -0.346 54.527 54.840 0.054 0.000 0.806 62 L CB 1.731 43.825 42.059 0.059 0.000 1.175 62 L HN 0.797 nan 8.230 nan 0.000 0.431 63 S N 0.512 116.390 115.700 0.296 0.000 2.383 63 S HA -0.224 4.246 4.470 0.000 0.000 0.229 63 S C 1.968 176.641 174.600 0.123 0.000 1.030 63 S CA 1.321 59.646 58.200 0.208 0.000 1.002 63 S CB -0.424 62.813 63.200 0.063 0.000 0.829 63 S HN 0.835 nan 8.310 nan 0.000 0.467 64 S N 1.526 117.288 115.700 0.104 0.000 2.359 64 S HA 0.234 4.704 4.470 0.000 0.000 0.224 64 S C 1.936 176.587 174.600 0.085 0.000 1.035 64 S CA 1.352 59.596 58.200 0.073 0.000 1.018 64 S CB -1.268 61.969 63.200 0.062 0.000 0.876 64 S HN 1.607 nan 8.310 nan 0.000 0.448 65 G N 0.704 109.571 108.800 0.112 0.000 2.367 65 G HA2 -0.094 3.866 3.960 0.000 0.000 0.181 65 G HA3 -0.094 3.866 3.960 0.000 0.000 0.181 65 G C -0.401 174.554 174.900 0.090 0.000 1.000 65 G CA -0.017 45.148 45.100 0.109 0.000 0.693 65 G HN 0.509 nan 8.290 nan 0.000 0.480 66 D N 0.604 121.052 120.400 0.081 0.000 2.357 66 D HA 0.391 5.031 4.640 0.000 0.000 0.242 66 D C 0.596 176.956 176.300 0.100 0.000 1.153 66 D CA 0.085 54.132 54.000 0.077 0.000 0.918 66 D CB 2.061 42.898 40.800 0.063 0.000 1.181 66 D HN 0.071 nan 8.370 nan 0.000 0.435 67 V N 2.129 122.114 119.914 0.118 0.000 2.498 67 V HA -0.060 4.061 4.120 0.000 0.000 0.279 67 V C 0.110 176.323 176.094 0.198 0.000 1.048 67 V CA -0.518 61.899 62.300 0.194 0.000 0.967 67 V CB 0.469 32.415 31.823 0.205 0.000 0.988 67 V HN 0.375 nan 8.190 nan 0.000 0.473 68 Y N 4.610 124.937 120.300 0.045 0.000 2.810 68 Y HA 0.078 4.628 4.550 0.000 0.000 0.332 68 Y C 1.197 177.150 175.900 0.088 0.000 1.243 68 Y CA 0.594 58.628 58.100 -0.110 0.000 1.537 68 Y CB 0.810 38.885 38.460 -0.641 0.000 1.265 68 Y HN 0.707 nan 8.280 nan 0.000 0.572 69 S N 2.794 118.156 115.700 -0.564 0.000 2.835 69 S HA 0.430 4.900 4.470 0.000 0.000 0.248 69 S C 0.788 175.078 174.600 -0.517 0.000 1.070 69 S CA -0.178 57.814 58.200 -0.347 0.000 1.090 69 S CB 0.001 63.125 63.200 -0.127 0.000 0.978 69 S HN 1.617 nan 8.310 nan 0.000 0.510 70 G N 0.077 108.184 108.800 -1.155 0.000 2.175 70 G HA2 -0.146 3.814 3.960 0.000 0.000 0.244 70 G HA3 -0.146 3.814 3.960 0.000 0.000 0.244 70 G C 0.678 175.408 174.900 -0.284 0.000 0.982 70 G CA -0.019 44.752 45.100 -0.548 0.000 0.641 70 G HN 1.094 nan 8.290 nan 0.000 0.527 71 G N 0.001 108.580 108.800 -0.369 0.000 2.735 71 G HA2 0.451 4.411 3.960 0.000 0.000 0.192 71 G HA3 0.451 4.411 3.960 0.000 0.000 0.192 71 G C 0.547 175.592 174.900 0.242 0.000 1.547 71 G CA 0.788 45.881 45.100 -0.013 0.000 1.080 71 G HN 1.043 nan 8.290 nan 0.000 0.569 72 S N 1.533 117.355 115.700 0.203 0.000 2.455 72 S HA 0.328 4.799 4.470 0.000 0.000 0.278 72 S C -0.701 174.032 174.600 0.221 0.000 1.216 72 S CA -1.115 57.201 58.200 0.193 0.000 1.055 72 S CB 1.202 64.465 63.200 0.104 0.000 0.939 72 S HN 0.373 nan 8.310 nan 0.000 0.494 73 P HA 0.153 nan 4.420 nan 0.000 0.229 73 P C 0.917 178.091 177.300 -0.209 0.000 1.160 73 P CA 0.734 63.640 63.100 -0.323 0.000 0.777 73 P CB -0.429 30.924 31.700 -0.579 0.000 0.814 74 G N 0.368 109.139 108.800 -0.049 0.000 2.698 74 G HA2 -0.140 3.820 3.960 0.000 0.000 0.233 74 G HA3 -0.140 3.820 3.960 0.000 0.000 0.233 74 G C 0.822 175.734 174.900 0.020 0.000 1.352 74 G CA -0.029 45.066 45.100 -0.007 0.000 0.879 74 G HN 0.382 nan 8.290 nan 0.000 0.567 75 A N -0.885 121.975 122.820 0.067 0.000 2.169 75 A HA 0.405 4.725 4.320 0.000 0.000 0.210 75 A C 0.763 178.420 177.584 0.122 0.000 1.168 75 A CA 1.499 53.630 52.037 0.156 0.000 0.813 75 A CB 0.041 19.136 19.000 0.158 0.000 0.861 75 A HN 0.660 nan 8.150 nan 0.000 0.481 76 D N 0.841 121.258 120.400 0.028 0.000 2.225 76 D HA 0.511 5.151 4.640 0.000 0.000 0.249 76 D C -0.099 176.071 176.300 -0.217 0.000 1.052 76 D CA 0.045 54.017 54.000 -0.046 0.000 0.909 76 D CB 0.954 41.763 40.800 0.015 0.000 1.186 76 D HN 0.094 nan 8.370 nan 0.000 0.431 77 R N 0.348 120.685 120.500 -0.271 0.000 2.698 77 R HA 0.478 4.818 4.340 0.000 0.000 0.275 77 R C -0.734 175.333 176.300 -0.388 0.000 1.001 77 R CA -0.950 54.923 56.100 -0.378 0.000 0.896 77 R CB 1.791 31.833 30.300 -0.431 0.000 1.218 77 R HN 0.332 nan 8.270 nan 0.000 0.462 78 V N -1.020 118.713 119.914 -0.302 0.000 2.612 78 V HA 0.728 4.848 4.120 0.000 0.000 0.301 78 V C -0.006 175.934 176.094 -0.258 0.000 1.046 78 V CA -0.811 61.337 62.300 -0.254 0.000 0.946 78 V CB 1.933 33.700 31.823 -0.093 0.000 1.003 78 V HN 0.371 nan 8.190 nan 0.000 0.459 79 V N 5.467 125.171 119.914 -0.351 0.000 2.444 79 V HA 0.680 4.800 4.120 0.000 0.000 0.294 79 V C -0.383 175.534 176.094 -0.295 0.000 1.022 79 V CA -0.274 61.736 62.300 -0.485 0.000 0.850 79 V CB 0.968 32.334 31.823 -0.762 0.000 0.992 79 V HN 0.980 nan 8.190 nan 0.000 0.426 80 F N 2.918 122.793 119.950 -0.124 0.000 2.631 80 F HA 0.902 5.429 4.527 0.000 0.000 0.328 80 F C -0.300 175.548 175.800 0.080 0.000 1.067 80 F CA -1.151 56.814 58.000 -0.058 0.000 0.969 80 F CB 1.339 40.310 39.000 -0.049 0.000 1.332 80 F HN 0.487 nan 8.300 nan 0.000 0.490 81 N N -0.910 118.001 118.700 0.351 0.000 2.813 81 N HA 0.265 5.005 4.740 0.000 0.000 0.320 81 N C 0.203 175.967 175.510 0.423 0.000 1.315 81 N CA -0.633 52.577 53.050 0.265 0.000 0.871 81 N CB 0.151 38.676 38.487 0.065 0.000 1.241 81 N HN 0.637 nan 8.380 nan 0.000 0.602 82 E N -0.396 120.003 120.200 0.331 0.000 2.333 82 E HA -0.098 4.252 4.350 0.000 0.000 0.198 82 E C 0.223 177.028 176.600 0.341 0.000 1.007 82 E CA 0.808 57.450 56.400 0.404 0.000 0.845 82 E CB -0.541 29.334 29.700 0.291 0.000 0.766 82 E HN 0.620 nan 8.360 nan 0.000 0.507 83 N N 1.113 119.905 118.700 0.155 0.000 2.398 83 N HA -0.062 4.679 4.740 0.000 0.000 0.188 83 N C 0.091 175.483 175.510 -0.196 0.000 1.122 83 N CA -0.045 53.018 53.050 0.022 0.000 0.866 83 N CB 0.102 38.592 38.487 0.005 0.000 0.970 83 N HN -0.019 nan 8.380 nan 0.000 0.462 84 N N 1.540 120.043 118.700 -0.327 0.000 2.780 84 N HA -0.199 4.541 4.740 0.000 0.000 0.248 84 N C -1.258 174.060 175.510 -0.320 0.000 1.102 84 N CA 0.669 53.271 53.050 -0.746 0.000 0.697 84 N CB -1.280 36.297 38.487 -1.517 0.000 1.028 84 N HN 0.408 nan 8.380 nan 0.000 0.554 85 Q N 0.185 119.919 119.800 -0.111 0.000 2.243 85 Q HA 0.373 4.714 4.340 0.000 0.000 0.252 85 Q C -0.059 175.926 176.000 -0.026 0.000 0.909 85 Q CA -0.957 54.808 55.803 -0.063 0.000 0.922 85 Q CB 1.435 30.161 28.738 -0.020 0.000 1.215 85 Q HN 0.327 nan 8.270 nan 0.000 0.427 86 L N 2.209 123.401 121.223 -0.053 0.000 2.433 86 L HA 0.150 4.490 4.340 0.000 0.000 0.275 86 L C 0.535 177.325 176.870 -0.134 0.000 1.128 86 L CA 0.665 55.459 54.840 -0.076 0.000 0.875 86 L CB 0.542 42.552 42.059 -0.082 0.000 1.171 86 L HN 0.842 nan 8.230 nan 0.000 0.463 87 A N 3.809 126.465 122.820 -0.274 0.000 1.975 87 A HA 0.595 4.915 4.320 0.000 0.000 0.215 87 A C 1.002 178.281 177.584 -0.508 0.000 1.170 87 A CA 0.935 52.632 52.037 -0.567 0.000 0.656 87 A CB -0.490 17.803 19.000 -1.179 0.000 0.821 87 A HN 1.035 nan 8.150 nan 0.000 0.449 88 G N -2.822 105.736 108.800 -0.402 0.000 2.320 88 G HA2 0.423 4.383 3.960 0.000 0.000 0.297 88 G HA3 0.423 4.383 3.960 0.000 0.000 0.297 88 G C -1.770 172.918 174.900 -0.353 0.000 1.344 88 G CA -0.044 44.908 45.100 -0.246 0.000 0.851 88 G HN 0.572 nan 8.290 nan 0.000 0.567 89 V N 1.385 121.095 119.914 -0.339 0.000 2.443 89 V HA 0.660 4.780 4.120 0.000 0.000 0.293 89 V C 0.424 176.328 176.094 -0.318 0.000 1.021 89 V CA -0.523 61.541 62.300 -0.394 0.000 0.848 89 V CB 0.856 32.364 31.823 -0.524 0.000 0.998 89 V HN 0.928 nan 8.190 nan 0.000 0.424 90 I N 1.543 121.895 120.570 -0.363 0.000 3.067 90 I HA 0.975 5.145 4.170 0.000 0.000 0.312 90 I C -0.371 175.686 176.117 -0.099 0.000 1.073 90 I CA -0.547 60.582 61.300 -0.286 0.000 1.016 90 I CB 2.622 40.355 38.000 -0.445 0.000 1.227 90 I HN 0.560 nan 8.210 nan 0.000 0.456 91 T N -0.778 113.846 114.554 0.117 0.000 2.889 91 T HA 0.366 4.716 4.350 0.000 0.000 0.315 91 T C 0.054 174.890 174.700 0.227 0.000 1.291 91 T CA -0.397 61.812 62.100 0.181 0.000 1.028 91 T CB 1.295 70.233 68.868 0.118 0.000 1.235 91 T HN 0.731 nan 8.240 nan 0.000 0.491 92 H N 1.595 120.763 119.070 0.163 0.000 2.512 92 H HA 0.171 4.728 4.556 0.000 0.000 0.279 92 H C 0.756 176.089 175.328 0.008 0.000 0.999 92 H CA 0.711 56.731 56.048 -0.048 0.000 1.283 92 H CB 0.148 29.821 29.762 -0.149 0.000 1.421 92 H HN 0.492 nan 8.280 nan 0.000 0.554 93 T N 0.279 114.928 114.554 0.158 0.000 2.817 93 T HA 0.277 4.627 4.350 0.000 0.000 0.295 93 T C 1.233 175.989 174.700 0.094 0.000 0.958 93 T CA 0.881 63.043 62.100 0.103 0.000 1.157 93 T CB 0.633 69.553 68.868 0.087 0.000 0.898 93 T HN 0.623 nan 8.240 nan 0.000 0.536 94 G N 1.938 110.782 108.800 0.074 0.000 2.194 94 G HA2 -0.017 3.944 3.960 0.000 0.000 0.236 94 G HA3 -0.017 3.944 3.960 0.000 0.000 0.236 94 G C 0.153 175.099 174.900 0.076 0.000 0.987 94 G CA -0.117 45.025 45.100 0.069 0.000 0.635 94 G HN 1.127 nan 8.290 nan 0.000 0.520 95 A N -0.077 122.795 122.820 0.087 0.000 2.330 95 A HA 0.927 5.247 4.320 0.000 0.000 0.329 95 A C 0.455 178.069 177.584 0.050 0.000 1.135 95 A CA 0.681 52.769 52.037 0.085 0.000 0.817 95 A CB 1.320 20.393 19.000 0.121 0.000 1.269 95 A HN 1.819 nan 8.150 nan 0.000 0.469 96 S N 0.201 115.923 115.700 0.036 0.000 2.617 96 S HA 0.740 5.210 4.470 0.000 0.000 0.283 96 S C 0.805 175.401 174.600 -0.006 0.000 1.189 96 S CA 0.174 58.380 58.200 0.010 0.000 1.036 96 S CB 0.881 64.086 63.200 0.008 0.000 1.014 96 S HN 2.681 nan 8.310 nan 0.000 0.522 97 G N 2.402 111.185 108.800 -0.029 0.000 2.582 97 G HA2 -0.356 3.604 3.960 0.000 0.000 0.288 97 G HA3 -0.356 3.604 3.960 0.000 0.000 0.288 97 G C 0.197 175.043 174.900 -0.090 0.000 1.247 97 G CA 0.564 45.636 45.100 -0.047 0.000 0.972 97 G HN 1.069 nan 8.290 nan 0.000 0.557 98 N N 1.839 120.493 118.700 -0.075 0.000 2.378 98 N HA 0.170 4.910 4.740 0.000 0.000 0.243 98 N C 0.257 175.760 175.510 -0.012 0.000 1.137 98 N CA 0.132 53.110 53.050 -0.120 0.000 0.862 98 N CB -0.315 38.145 38.487 -0.045 0.000 1.116 98 N HN 0.469 nan 8.380 nan 0.000 0.499 99 N N -0.329 118.374 118.700 0.005 0.000 2.447 99 N HA 0.313 5.053 4.740 0.000 0.000 0.271 99 N C -0.759 174.712 175.510 -0.064 0.000 1.226 99 N CA 0.114 53.191 53.050 0.044 0.000 0.980 99 N CB 0.585 39.121 38.487 0.081 0.000 1.206 99 N HN -0.014 nan 8.380 nan 0.000 0.558 100 F N -0.805 119.273 119.950 0.213 0.000 2.611 100 F HA 0.584 5.112 4.527 0.001 0.000 0.324 100 F C 0.182 176.187 175.800 0.341 0.000 1.061 100 F CA -0.931 57.192 58.000 0.205 0.000 0.954 100 F CB 1.503 40.654 39.000 0.251 0.000 1.301 100 F HN 0.127 nan 8.300 nan 0.000 0.482 101 V N -2.525 117.698 119.914 0.515 0.000 3.007 101 V HA 0.937 5.057 4.120 0.000 0.000 0.311 101 V C -0.617 175.550 176.094 0.121 0.000 1.120 101 V CA -1.072 61.461 62.300 0.388 0.000 0.980 101 V CB 0.686 32.637 31.823 0.214 0.000 1.033 101 V HN 0.919 nan 8.190 nan 0.000 0.429 102 E N 0.618 120.748 120.200 -0.118 0.000 2.331 102 E HA 0.507 4.857 4.350 0.000 0.000 0.272 102 E C -0.070 176.478 176.600 -0.087 0.000 1.036 102 E CA -0.213 55.997 56.400 -0.316 0.000 0.864 102 E CB 0.921 30.342 29.700 -0.465 0.000 1.035 102 E HN 1.126 nan 8.360 nan 0.000 0.408 103 c N 2.729 121.297 118.600 -0.052 0.000 2.601 103 c HA 0.642 5.212 4.570 0.000 0.000 0.409 103 c C 1.295 175.428 174.090 0.073 0.000 1.293 103 c CA 0.035 56.393 56.329 0.050 0.000 2.101 103 c CB -0.288 42.289 42.510 0.112 0.000 2.639 103 c HN 0.912 nan 8.230 nan 0.000 0.592 104 T N 0.000 114.591 114.554 0.062 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.121 62.100 0.036 0.000 1.349 104 T CB 0.000 68.877 68.868 0.016 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658