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 3iaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.508 176.600 -0.153 0.000 0.988 1 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 1 K CB 0.000 32.347 32.500 -0.255 0.000 1.064 2 A N 0.476 123.104 122.820 -0.321 0.000 2.566 2 A HA 0.554 4.874 4.320 -0.001 0.000 0.290 2 A C -1.578 175.818 177.584 -0.313 0.000 1.071 2 A CA -0.758 51.145 52.037 -0.224 0.000 0.658 2 A CB 1.471 20.470 19.000 -0.001 0.000 1.285 2 A HN 0.361 nan 8.150 nan 0.000 0.427 3 V N 1.283 121.111 119.914 -0.143 0.000 2.583 3 V HA 0.545 4.664 4.120 -0.001 0.000 0.287 3 V C 0.142 176.007 176.094 -0.381 0.000 1.051 3 V CA 0.177 62.315 62.300 -0.270 0.000 1.010 3 V CB 1.336 33.042 31.823 -0.196 0.000 0.988 3 V HN 0.855 nan 8.190 nan 0.000 0.478 4 T N 5.880 120.159 114.554 -0.459 0.000 2.786 4 T HA 0.593 4.943 4.350 -0.001 0.000 0.283 4 T C -0.644 173.719 174.700 -0.562 0.000 0.992 4 T CA -0.116 61.719 62.100 -0.442 0.000 0.954 4 T CB 0.547 69.207 68.868 -0.348 0.000 0.934 4 T HN 0.271 nan 8.240 nan 0.000 0.440 5 F N 2.402 122.241 119.950 -0.185 0.000 2.399 5 F HA 0.598 5.124 4.527 -0.001 0.000 0.334 5 F C -0.150 175.535 175.800 -0.192 0.000 1.097 5 F CA -0.867 57.116 58.000 -0.028 0.000 1.076 5 F CB 0.928 40.023 39.000 0.158 0.000 1.162 5 F HN 0.478 nan 8.300 nan 0.000 0.495 6 Y N 0.394 120.788 120.300 0.156 0.000 2.485 6 Y HA 0.222 4.771 4.550 -0.001 0.000 0.345 6 Y C 1.140 176.700 175.900 -0.565 0.000 0.998 6 Y CA -1.013 57.047 58.100 -0.066 0.000 1.059 6 Y CB 1.623 40.096 38.460 0.020 0.000 1.234 6 Y HN 0.684 nan 8.280 nan 0.000 0.461 7 E N 0.676 120.460 120.200 -0.692 0.000 2.072 7 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 7 E C -0.540 175.720 176.600 -0.567 0.000 0.982 7 E CA 1.050 56.714 56.400 -1.227 0.000 0.803 7 E CB 0.286 29.495 29.700 -0.818 0.000 0.755 7 E HN 0.666 nan 8.360 nan 0.000 0.453 8 D N 0.044 120.297 120.400 -0.244 0.000 2.392 8 D HA 0.211 4.851 4.640 -0.001 0.000 0.246 8 D C -0.068 176.178 176.300 -0.089 0.000 1.013 8 D CA -0.680 53.238 54.000 -0.137 0.000 0.993 8 D CB 1.404 42.152 40.800 -0.086 0.000 1.219 8 D HN 0.132 nan 8.370 nan 0.000 0.538 9 I N 0.941 121.492 120.570 -0.031 0.000 2.948 9 I HA -0.152 4.017 4.170 -0.001 0.000 0.290 9 I C 0.533 176.535 176.117 -0.192 0.000 1.226 9 I CA 0.404 61.696 61.300 -0.012 0.000 1.413 9 I CB 0.078 38.116 38.000 0.063 0.000 1.352 9 I HN 0.474 nan 8.210 nan 0.000 0.597 10 N N 5.293 123.768 118.700 -0.374 0.000 2.740 10 N HA -0.297 4.443 4.740 -0.001 0.000 0.248 10 N C -0.535 174.540 175.510 -0.724 0.000 1.062 10 N CA 1.601 54.241 53.050 -0.682 0.000 0.704 10 N CB -1.491 36.774 38.487 -0.371 0.000 0.968 10 N HN 0.729 nan 8.380 nan 0.000 0.547 11 Y N -4.308 115.767 120.300 -0.375 0.000 3.589 11 Y HA -0.269 4.280 4.550 -0.001 0.000 0.218 11 Y C 1.285 176.901 175.900 -0.474 0.000 1.234 11 Y CA 0.109 57.685 58.100 -0.873 0.000 1.576 11 Y CB -1.734 36.050 38.460 -1.127 0.000 1.487 11 Y HN 0.436 nan 8.280 nan 0.000 0.616 12 G N -0.198 108.542 108.800 -0.101 0.000 2.491 12 G HA2 0.701 4.660 3.960 -0.001 0.000 0.327 12 G HA3 0.701 4.660 3.960 -0.001 0.000 0.327 12 G C 0.509 175.450 174.900 0.069 0.000 1.189 12 G CA 0.223 45.320 45.100 -0.005 0.000 0.956 12 G HN 1.088 nan 8.290 nan 0.000 0.491 13 G N -0.789 108.053 108.800 0.069 0.000 2.593 13 G HA2 0.326 4.286 3.960 -0.001 0.000 0.237 13 G HA3 0.326 4.286 3.960 -0.001 0.000 0.237 13 G C 0.557 175.544 174.900 0.145 0.000 1.312 13 G CA 0.146 45.288 45.100 0.071 0.000 0.896 13 G HN 2.092 nan 8.290 nan 0.000 0.574 14 A N -0.282 122.637 122.820 0.165 0.000 2.445 14 A HA 0.722 5.041 4.320 -0.001 0.000 0.242 14 A C 0.919 178.673 177.584 0.283 0.000 1.075 14 A CA 1.439 53.628 52.037 0.253 0.000 0.777 14 A CB 0.163 19.387 19.000 0.373 0.000 1.013 14 A HN 2.486 nan 8.150 nan 0.000 0.493 15 S N -0.202 115.610 115.700 0.188 0.000 2.595 15 S HA 0.780 5.249 4.470 -0.001 0.000 0.281 15 S C -1.046 173.576 174.600 0.036 0.000 1.117 15 S CA -0.651 57.547 58.200 -0.003 0.000 0.873 15 S CB 1.704 64.665 63.200 -0.398 0.000 1.108 15 S HN 1.143 nan 8.310 nan 0.000 0.477 16 V N 1.470 121.395 119.914 0.019 0.000 2.711 16 V HA 0.563 4.683 4.120 -0.001 0.000 0.304 16 V C -0.533 175.583 176.094 0.038 0.000 1.097 16 V CA -0.594 61.723 62.300 0.029 0.000 0.906 16 V CB 2.065 33.902 31.823 0.024 0.000 1.015 16 V HN 1.009 nan 8.190 nan 0.000 0.427 17 S N 5.239 120.932 115.700 -0.011 0.000 2.525 17 S HA 0.841 5.311 4.470 -0.001 0.000 0.290 17 S C -0.597 174.023 174.600 0.034 0.000 1.152 17 S CA -0.528 57.661 58.200 -0.019 0.000 1.072 17 S CB 1.172 64.340 63.200 -0.054 0.000 1.027 17 S HN 0.517 nan 8.310 nan 0.000 0.500 18 L N 2.285 123.550 121.223 0.070 0.000 2.409 18 L HA 0.481 4.820 4.340 -0.001 0.000 0.262 18 L C -0.291 176.699 176.870 0.201 0.000 0.992 18 L CA -0.983 53.903 54.840 0.077 0.000 0.817 18 L CB 1.812 43.837 42.059 -0.057 0.000 1.350 18 L HN 0.429 nan 8.230 nan 0.000 0.411 19 Q N 1.243 121.193 119.800 0.250 0.000 2.237 19 Q HA 0.414 4.754 4.340 -0.001 0.000 0.219 19 Q C -2.283 173.911 176.000 0.323 0.000 0.999 19 Q CA -1.798 54.194 55.803 0.316 0.000 0.959 19 Q CB 0.524 29.399 28.738 0.228 0.000 1.173 19 Q HN 0.266 nan 8.270 nan 0.000 0.527 20 P HA 0.194 nan 4.420 nan 0.000 0.265 20 P C -0.446 176.860 177.300 0.009 0.000 1.187 20 P CA 0.561 63.630 63.100 -0.053 0.000 0.766 20 P CB 0.391 31.896 31.700 -0.325 0.000 0.820 21 G N 1.525 110.279 108.800 -0.078 0.000 2.320 21 G HA2 0.167 4.127 3.960 -0.001 0.000 0.297 21 G HA3 0.167 4.127 3.960 -0.001 0.000 0.297 21 G C -1.933 172.739 174.900 -0.381 0.000 1.344 21 G CA -0.738 44.166 45.100 -0.326 0.000 0.851 21 G HN 0.390 nan 8.290 nan 0.000 0.567 22 N N 0.383 118.761 118.700 -0.537 0.000 2.564 22 N HA 0.455 5.195 4.740 -0.001 0.000 0.248 22 N C -1.574 173.897 175.510 -0.065 0.000 0.986 22 N CA -0.250 52.614 53.050 -0.311 0.000 0.921 22 N CB 1.200 39.340 38.487 -0.578 0.000 1.136 22 N HN 0.409 nan 8.380 nan 0.000 0.509 23 Y N 0.258 120.761 120.300 0.338 0.000 2.328 23 Y HA 0.291 4.841 4.550 -0.000 0.000 0.337 23 Y C 1.586 177.539 175.900 0.088 0.000 1.008 23 Y CA -0.878 57.343 58.100 0.202 0.000 1.129 23 Y CB 0.981 39.492 38.460 0.085 0.000 1.185 23 Y HN 0.294 nan 8.280 nan 0.000 0.476 24 T N -0.285 114.316 114.554 0.078 0.000 2.824 24 T HA 0.186 4.535 4.350 -0.001 0.000 0.277 24 T C 1.233 175.879 174.700 -0.089 0.000 0.975 24 T CA -0.842 61.157 62.100 -0.168 0.000 0.966 24 T CB 0.811 69.591 68.868 -0.146 0.000 1.054 24 T HN 0.756 nan 8.240 nan 0.000 0.533 25 L N 0.506 121.650 121.223 -0.132 0.000 2.012 25 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 25 L C 2.842 179.668 176.870 -0.074 0.000 1.073 25 L CA 2.295 57.078 54.840 -0.096 0.000 0.748 25 L CB -0.918 41.086 42.059 -0.092 0.000 0.891 25 L HN 0.978 nan 8.230 nan 0.000 0.431 26 S N -0.583 115.080 115.700 -0.062 0.000 2.370 26 S HA -0.276 4.194 4.470 -0.001 0.000 0.226 26 S C 1.802 176.385 174.600 -0.029 0.000 1.033 26 S CA 1.791 59.963 58.200 -0.046 0.000 1.011 26 S CB -0.097 63.081 63.200 -0.038 0.000 0.852 26 S HN 0.585 nan 8.310 nan 0.000 0.457 27 Q N 0.183 119.985 119.800 0.004 0.000 2.167 27 Q HA 0.037 4.376 4.340 -0.001 0.000 0.202 27 Q C 2.295 178.313 176.000 0.029 0.000 0.970 27 Q CA 1.219 57.057 55.803 0.059 0.000 0.855 27 Q CB -0.260 28.569 28.738 0.151 0.000 0.911 27 Q HN 0.504 nan 8.270 nan 0.000 0.438 28 L N 0.735 121.942 121.223 -0.026 0.000 2.056 28 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 28 L C 1.942 178.711 176.870 -0.169 0.000 1.078 28 L CA 0.761 55.519 54.840 -0.136 0.000 0.749 28 L CB -0.465 41.489 42.059 -0.176 0.000 0.901 28 L HN 0.263 nan 8.230 nan 0.000 0.433 29 N N -0.415 118.202 118.700 -0.138 0.000 2.104 29 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 29 N C 1.821 177.260 175.510 -0.118 0.000 1.024 29 N CA 1.885 54.848 53.050 -0.146 0.000 0.853 29 N CB -0.639 37.783 38.487 -0.108 0.000 1.008 29 N HN 0.240 nan 8.380 nan 0.000 0.424 30 T N 0.638 115.147 114.554 -0.076 0.000 2.759 30 T HA -0.053 4.297 4.350 -0.001 0.000 0.269 30 T C 1.591 176.254 174.700 -0.061 0.000 1.042 30 T CA 1.293 63.362 62.100 -0.052 0.000 1.140 30 T CB -0.271 68.586 68.868 -0.018 0.000 0.864 30 T HN 0.357 nan 8.240 nan 0.000 0.455 31 A N 0.648 123.421 122.820 -0.079 0.000 2.276 31 A HA 0.211 4.530 4.320 -0.001 0.000 0.212 31 A C 0.902 178.404 177.584 -0.138 0.000 1.230 31 A CA 0.271 52.253 52.037 -0.092 0.000 0.844 31 A CB -0.477 18.455 19.000 -0.113 0.000 0.860 31 A HN 0.579 nan 8.150 nan 0.000 0.486 32 K N -1.599 118.704 120.400 -0.163 0.000 3.379 32 K HA -0.137 4.183 4.320 -0.001 0.000 0.300 32 K C -0.639 175.732 176.600 -0.382 0.000 1.302 32 K CA 0.950 57.111 56.287 -0.209 0.000 0.877 32 K CB -1.994 30.422 32.500 -0.140 0.000 1.343 32 K HN 0.557 nan 8.250 nan 0.000 0.488 33 I N 1.675 121.975 120.570 -0.449 0.000 2.328 33 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 33 I C -2.169 173.562 176.117 -0.643 0.000 1.012 33 I CA -2.394 58.453 61.300 -0.755 0.000 1.195 33 I CB 1.150 38.797 38.000 -0.589 0.000 1.350 33 I HN -0.194 nan 8.210 nan 0.000 0.464 34 P HA 0.088 nan 4.420 nan 0.000 0.274 34 P C -0.728 176.426 177.300 -0.243 0.000 1.246 34 P CA -0.461 62.369 63.100 -0.449 0.000 0.795 34 P CB 0.547 31.986 31.700 -0.434 0.000 1.006 35 N N 1.139 119.779 118.700 -0.099 0.000 2.503 35 N HA 0.047 4.787 4.740 -0.001 0.000 0.267 35 N C -0.691 174.863 175.510 0.073 0.000 1.214 35 N CA 0.260 53.300 53.050 -0.017 0.000 0.959 35 N CB -0.366 38.112 38.487 -0.017 0.000 1.142 35 N HN 0.345 nan 8.380 nan 0.000 0.455 36 D N 1.574 122.033 120.400 0.098 0.000 3.142 36 D HA -0.243 4.397 4.640 -0.001 0.000 0.221 36 D C -0.326 176.104 176.300 0.216 0.000 1.193 36 D CA 0.701 54.773 54.000 0.120 0.000 0.900 36 D CB -0.824 40.025 40.800 0.082 0.000 0.886 36 D HN 0.805 nan 8.370 nan 0.000 0.399 37 W N 1.382 122.661 121.300 -0.036 0.000 2.948 37 W HA 0.147 4.806 4.660 -0.001 0.000 0.171 37 W C -0.025 176.480 176.519 -0.024 0.000 0.925 37 W CA -0.366 56.964 57.345 -0.025 0.000 1.263 37 W CB 0.090 29.537 29.460 -0.022 0.000 0.657 37 W HN 0.107 nan 8.180 nan 0.000 0.809 38 M N 2.805 122.595 119.600 0.316 0.000 2.227 38 M HA 0.154 4.633 4.480 -0.001 0.000 0.349 38 M C 0.146 176.355 176.300 -0.151 0.000 1.443 38 M CA 1.134 56.475 55.300 0.068 0.000 1.110 38 M CB 1.251 34.003 32.600 0.253 0.000 1.773 38 M HN 0.121 nan 8.290 nan 0.000 0.463 39 T N 1.864 116.272 114.554 -0.243 0.000 2.964 39 T HA 0.142 4.492 4.350 -0.001 0.000 0.249 39 T C 0.132 174.697 174.700 -0.225 0.000 1.000 39 T CA 0.430 62.367 62.100 -0.272 0.000 0.992 39 T CB 0.313 69.063 68.868 -0.197 0.000 1.087 39 T HN 0.815 nan 8.240 nan 0.000 0.489 40 S N 1.170 116.822 115.700 -0.080 0.000 2.596 40 S HA 0.812 5.282 4.470 -0.001 0.000 0.270 40 S C -1.630 173.105 174.600 0.224 0.000 1.155 40 S CA -1.122 57.081 58.200 0.004 0.000 0.827 40 S CB 1.990 65.154 63.200 -0.059 0.000 1.130 40 S HN 0.440 nan 8.310 nan 0.000 0.467 41 L N -1.712 119.647 121.223 0.227 0.000 2.582 41 L HA 0.740 5.079 4.340 -0.001 0.000 0.257 41 L C -1.694 175.214 176.870 0.063 0.000 0.974 41 L CA -1.163 53.772 54.840 0.158 0.000 0.851 41 L CB 1.853 43.833 42.059 -0.131 0.000 1.424 41 L HN 0.676 nan 8.230 nan 0.000 0.412 42 K N 1.683 122.040 120.400 -0.073 0.000 2.206 42 K HA 0.764 5.084 4.320 -0.001 0.000 0.264 42 K C -1.334 175.147 176.600 -0.198 0.000 0.967 42 K CA -0.866 55.306 56.287 -0.192 0.000 0.844 42 K CB 2.673 35.010 32.500 -0.272 0.000 1.099 42 K HN 0.461 nan 8.250 nan 0.000 0.441 43 V N 4.209 124.035 119.914 -0.146 0.000 2.483 43 V HA 0.265 4.385 4.120 -0.001 0.000 0.297 43 V C -2.362 173.611 176.094 -0.202 0.000 1.027 43 V CA -2.285 59.937 62.300 -0.130 0.000 0.855 43 V CB 1.544 33.389 31.823 0.037 0.000 0.995 43 V HN 0.663 nan 8.190 nan 0.000 0.424 44 P HA 0.110 nan 4.420 nan 0.000 0.267 44 P C 0.005 177.155 177.300 -0.251 0.000 1.200 44 P CA 0.020 62.792 63.100 -0.548 0.000 0.772 44 P CB 0.354 31.274 31.700 -1.300 0.000 0.855 45 S N 1.637 117.263 115.700 -0.122 0.000 2.537 45 S HA 0.364 4.834 4.470 -0.001 0.000 0.286 45 S C 1.322 176.001 174.600 0.131 0.000 1.299 45 S CA 0.301 58.510 58.200 0.015 0.000 1.067 45 S CB -0.346 62.860 63.200 0.010 0.000 0.864 45 S HN 0.987 nan 8.310 nan 0.000 0.494 46 G N 1.778 110.694 108.800 0.193 0.000 2.213 46 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 46 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 46 G C -0.260 174.875 174.900 0.391 0.000 0.991 46 G CA -0.144 45.112 45.100 0.260 0.000 0.629 46 G HN 0.650 nan 8.290 nan 0.000 0.517 47 W N 1.044 122.384 121.300 0.068 0.000 2.332 47 W HA 0.755 5.415 4.660 -0.000 0.000 0.351 47 W C 0.414 177.007 176.519 0.123 0.000 1.195 47 W CA -0.034 57.371 57.345 0.101 0.000 1.334 47 W CB 1.116 30.631 29.460 0.091 0.000 1.206 47 W HN 0.063 nan 8.180 nan 0.000 0.637 48 T N 1.339 116.123 114.554 0.383 0.000 2.886 48 T HA 0.546 4.896 4.350 -0.001 0.000 0.292 48 T C -1.265 173.680 174.700 0.409 0.000 1.012 48 T CA -0.640 61.649 62.100 0.315 0.000 0.982 48 T CB 1.616 70.592 68.868 0.181 0.000 1.018 48 T HN 0.055 nan 8.240 nan 0.000 0.451 49 V N 3.278 123.421 119.914 0.381 0.000 2.407 49 V HA 0.377 4.496 4.120 -0.001 0.000 0.291 49 V C -0.841 175.500 176.094 0.412 0.000 1.018 49 V CA -0.886 61.676 62.300 0.436 0.000 0.842 49 V CB 1.676 33.768 31.823 0.447 0.000 0.996 49 V HN 0.838 nan 8.190 nan 0.000 0.426 50 D N 4.028 124.665 120.400 0.395 0.000 2.412 50 D HA 0.358 4.997 4.640 -0.001 0.000 0.224 50 D C -0.350 176.103 176.300 0.255 0.000 1.093 50 D CA -0.038 54.098 54.000 0.227 0.000 0.850 50 D CB 2.241 43.156 40.800 0.192 0.000 1.046 50 D HN 0.239 nan 8.370 nan 0.000 0.507 51 V N 3.750 123.823 119.914 0.264 0.000 2.407 51 V HA 0.208 4.327 4.120 -0.001 0.000 0.278 51 V C -0.454 175.761 176.094 0.203 0.000 1.037 51 V CA -0.502 62.033 62.300 0.392 0.000 0.900 51 V CB 0.269 32.440 31.823 0.580 0.000 0.983 51 V HN 0.331 nan 8.190 nan 0.000 0.459 52 Y N 2.347 122.825 120.300 0.296 0.000 2.387 52 Y HA 0.264 4.814 4.550 -0.001 0.000 0.336 52 Y C 1.348 177.361 175.900 0.189 0.000 1.067 52 Y CA -0.738 57.452 58.100 0.149 0.000 1.114 52 Y CB 1.417 39.945 38.460 0.112 0.000 1.208 52 Y HN 0.767 nan 8.280 nan 0.000 0.458 53 E N 1.471 121.808 120.200 0.228 0.000 2.150 53 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 53 E C -0.387 176.322 176.600 0.182 0.000 0.985 53 E CA 0.914 57.491 56.400 0.295 0.000 0.814 53 E CB 0.206 30.015 29.700 0.182 0.000 0.752 53 E HN 0.621 nan 8.360 nan 0.000 0.466 54 N N 0.651 119.425 118.700 0.123 0.000 2.619 54 N HA 0.104 4.844 4.740 -0.001 0.000 0.294 54 N C -0.944 174.547 175.510 -0.030 0.000 1.279 54 N CA -0.606 52.470 53.050 0.045 0.000 0.867 54 N CB 1.065 39.565 38.487 0.020 0.000 1.329 54 N HN 0.022 nan 8.380 nan 0.000 0.557 55 D N 0.266 120.612 120.400 -0.090 0.000 2.360 55 D HA 0.108 4.747 4.640 -0.001 0.000 0.242 55 D C -0.018 176.087 176.300 -0.324 0.000 1.184 55 D CA 0.423 54.301 54.000 -0.202 0.000 0.930 55 D CB 0.218 40.926 40.800 -0.153 0.000 1.161 55 D HN 0.377 nan 8.370 nan 0.000 0.447 56 N N 1.961 120.314 118.700 -0.578 0.000 2.740 56 N HA -0.260 4.479 4.740 -0.001 0.000 0.248 56 N C -0.296 174.823 175.510 -0.652 0.000 1.062 56 N CA 0.806 53.439 53.050 -0.694 0.000 0.704 56 N CB -1.623 36.711 38.487 -0.255 0.000 0.968 56 N HN 0.534 nan 8.380 nan 0.000 0.547 57 F N -2.382 117.317 119.950 -0.419 0.000 2.969 57 F HA -0.273 4.254 4.527 -0.001 0.000 0.273 57 F C 1.140 176.534 175.800 -0.677 0.000 0.986 57 F CA 0.947 58.283 58.000 -1.107 0.000 0.926 57 F CB -2.551 35.782 39.000 -1.112 0.000 0.887 57 F HN 0.307 nan 8.300 nan 0.000 0.816 58 T N -2.136 112.331 114.554 -0.144 0.000 2.831 58 T HA 0.907 5.257 4.350 -0.001 0.000 0.287 58 T C 0.436 175.218 174.700 0.136 0.000 1.070 58 T CA -0.328 61.802 62.100 0.051 0.000 1.010 58 T CB 1.950 70.813 68.868 -0.008 0.000 1.264 58 T HN 1.818 nan 8.240 nan 0.000 0.532 59 G N 0.378 109.221 108.800 0.072 0.000 2.741 59 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.222 59 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.222 59 G C -0.155 174.706 174.900 -0.065 0.000 1.364 59 G CA -0.439 44.671 45.100 0.016 0.000 0.866 59 G HN 1.226 nan 8.290 nan 0.000 0.555 60 T N 1.584 116.001 114.554 -0.228 0.000 2.934 60 T HA 0.383 4.732 4.350 -0.001 0.000 0.306 60 T C 0.630 174.817 174.700 -0.855 0.000 1.042 60 T CA 0.768 62.542 62.100 -0.543 0.000 1.145 60 T CB 0.829 69.281 68.868 -0.694 0.000 0.982 60 T HN 0.646 nan 8.240 nan 0.000 0.544 61 K N 3.519 123.441 120.400 -0.797 0.000 2.394 61 K HA 0.220 4.540 4.320 -0.001 0.000 0.260 61 K C -1.204 174.964 176.600 -0.719 0.000 0.967 61 K CA -0.634 55.176 56.287 -0.795 0.000 0.855 61 K CB 0.847 32.961 32.500 -0.644 0.000 1.101 61 K HN 0.599 nan 8.250 nan 0.000 0.433 62 W N 3.159 124.347 121.300 -0.187 0.000 2.478 62 W HA 0.273 4.933 4.660 -0.000 0.000 0.318 62 W C -0.284 176.034 176.519 -0.335 0.000 1.062 62 W CA -0.704 56.508 57.345 -0.221 0.000 1.210 62 W CB 1.851 31.273 29.460 -0.063 0.000 1.325 62 W HN 0.385 nan 8.180 nan 0.000 0.496 63 T N 3.410 117.775 114.554 -0.316 0.000 2.824 63 T HA 0.541 4.891 4.350 -0.001 0.000 0.280 63 T C -1.237 173.122 174.700 -0.568 0.000 0.995 63 T CA -0.237 61.696 62.100 -0.279 0.000 1.009 63 T CB 1.036 69.822 68.868 -0.137 0.000 0.955 63 T HN 0.096 nan 8.240 nan 0.000 0.452 64 Y N 0.607 120.996 120.300 0.147 0.000 2.406 64 Y HA 0.440 4.989 4.550 -0.000 0.000 0.340 64 Y C 1.142 177.122 175.900 0.134 0.000 0.975 64 Y CA -1.079 57.100 58.100 0.132 0.000 1.056 64 Y CB 2.031 40.573 38.460 0.136 0.000 1.210 64 Y HN 0.730 nan 8.280 nan 0.000 0.448 65 T N -2.632 112.064 114.554 0.236 0.000 3.145 65 T HA 0.403 4.753 4.350 -0.001 0.000 0.281 65 T C -0.080 174.711 174.700 0.152 0.000 1.003 65 T CA 0.083 62.294 62.100 0.186 0.000 0.901 65 T CB -0.217 68.729 68.868 0.131 0.000 1.112 65 T HN 0.545 nan 8.240 nan 0.000 0.535 66 S N -0.212 115.583 115.700 0.158 0.000 2.588 66 S HA 0.506 4.976 4.470 -0.001 0.000 0.269 66 S C -1.835 172.825 174.600 0.101 0.000 1.157 66 S CA -1.034 57.227 58.200 0.100 0.000 0.824 66 S CB 0.957 64.212 63.200 0.090 0.000 1.126 66 S HN 0.048 nan 8.310 nan 0.000 0.464 67 D N 1.923 122.354 120.400 0.052 0.000 2.571 67 D HA 0.265 4.905 4.640 -0.001 0.000 0.231 67 D C -0.383 176.023 176.300 0.176 0.000 1.133 67 D CA 0.997 55.037 54.000 0.067 0.000 0.862 67 D CB 0.362 41.170 40.800 0.014 0.000 1.179 67 D HN 0.561 nan 8.370 nan 0.000 0.474 68 T N 3.758 118.447 114.554 0.225 0.000 2.930 68 T HA 0.249 4.599 4.350 -0.001 0.000 0.313 68 T C -1.762 173.005 174.700 0.111 0.000 1.019 68 T CA -1.152 61.039 62.100 0.152 0.000 1.004 68 T CB 2.301 71.166 68.868 -0.005 0.000 0.987 68 T HN 0.181 nan 8.240 nan 0.000 0.456 69 P HA 0.007 nan 4.420 nan 0.000 0.233 69 P C -0.044 177.193 177.300 -0.105 0.000 1.167 69 P CA 0.532 63.354 63.100 -0.463 0.000 0.770 69 P CB 0.616 32.069 31.700 -0.412 0.000 0.837 70 W N 0.859 122.042 121.300 -0.196 0.000 3.268 70 W HA 0.204 4.863 4.660 -0.000 0.000 0.330 70 W C 0.327 176.788 176.519 -0.097 0.000 1.074 70 W CA -0.627 56.626 57.345 -0.153 0.000 1.263 70 W CB 1.470 30.851 29.460 -0.132 0.000 1.250 70 W HN -0.362 nan 8.180 nan 0.000 0.425 71 V N 3.590 123.120 119.914 -0.640 0.000 3.078 71 V HA 0.370 4.490 4.120 -0.001 0.000 0.265 71 V C 0.761 176.527 176.094 -0.546 0.000 1.122 71 V CA 1.867 63.847 62.300 -0.532 0.000 1.141 71 V CB -1.066 30.402 31.823 -0.591 0.000 0.735 71 V HN 1.171 nan 8.190 nan 0.000 0.498 72 G N -0.088 108.008 108.800 -1.173 0.000 2.576 72 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.686 72 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.686 72 G C 0.102 174.689 174.900 -0.522 0.000 1.242 72 G CA 0.108 44.888 45.100 -0.534 0.000 0.819 72 G HN 0.291 nan 8.290 nan 0.000 0.655 73 N N -0.329 118.426 118.700 0.091 0.000 2.069 73 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 73 N C 1.415 176.879 175.510 -0.076 0.000 1.031 73 N CA 1.912 55.044 53.050 0.137 0.000 0.852 73 N CB -0.029 38.593 38.487 0.224 0.000 1.018 73 N HN 0.580 nan 8.380 nan 0.000 0.423 74 D N 0.441 120.786 120.400 -0.091 0.000 2.117 74 D HA -0.066 4.574 4.640 -0.001 0.000 0.198 74 D C 1.620 177.682 176.300 -0.397 0.000 0.982 74 D CA 0.890 54.849 54.000 -0.068 0.000 0.828 74 D CB -0.263 40.632 40.800 0.158 0.000 0.967 74 D HN 0.372 nan 8.370 nan 0.000 0.464 75 A N 0.437 122.700 122.820 -0.929 0.000 2.169 75 A HA -0.052 4.268 4.320 -0.001 0.000 0.212 75 A C 1.084 178.144 177.584 -0.873 0.000 1.153 75 A CA -0.065 50.986 52.037 -1.643 0.000 0.756 75 A CB -0.457 17.408 19.000 -1.892 0.000 0.813 75 A HN 0.096 nan 8.150 nan 0.000 0.471 76 N N 1.424 119.721 118.700 -0.672 0.000 2.454 76 N HA 0.085 4.825 4.740 -0.001 0.000 0.260 76 N C -0.584 174.752 175.510 -0.290 0.000 1.218 76 N CA 0.501 53.219 53.050 -0.552 0.000 0.904 76 N CB 0.052 38.169 38.487 -0.617 0.000 1.065 76 N HN 0.207 nan 8.380 nan 0.000 0.462 77 D N 1.617 121.894 120.400 -0.204 0.000 2.708 77 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 77 D C 0.002 176.292 176.300 -0.018 0.000 1.146 77 D CA 0.900 54.864 54.000 -0.060 0.000 0.662 77 D CB -0.462 40.322 40.800 -0.026 0.000 1.059 77 D HN 0.719 nan 8.370 nan 0.000 0.428 78 K N -0.972 119.405 120.400 -0.039 0.000 2.491 78 K HA 0.180 4.500 4.320 -0.001 0.000 0.211 78 K C 1.032 177.730 176.600 0.163 0.000 1.210 78 K CA -0.411 55.916 56.287 0.066 0.000 1.003 78 K CB 0.681 33.228 32.500 0.080 0.000 1.009 78 K HN 0.161 nan 8.250 nan 0.000 0.577 79 M N 1.735 121.417 119.600 0.137 0.000 2.327 79 M HA -0.076 4.404 4.480 -0.001 0.000 0.353 79 M C -0.083 176.285 176.300 0.112 0.000 1.539 79 M CA 1.037 56.442 55.300 0.176 0.000 1.039 79 M CB 0.602 33.271 32.600 0.116 0.000 1.967 79 M HN -0.018 nan 8.290 nan 0.000 0.459 80 T N 1.763 116.390 114.554 0.121 0.000 2.955 80 T HA 0.175 4.525 4.350 -0.001 0.000 0.251 80 T C -0.227 174.461 174.700 -0.020 0.000 1.002 80 T CA 0.420 62.543 62.100 0.038 0.000 0.970 80 T CB 0.271 69.162 68.868 0.040 0.000 1.091 80 T HN 0.822 nan 8.240 nan 0.000 0.495 81 S N 0.109 115.830 115.700 0.035 0.000 2.570 81 S HA 0.790 5.260 4.470 -0.001 0.000 0.270 81 S C -1.624 173.142 174.600 0.277 0.000 1.149 81 S CA -0.768 57.408 58.200 -0.039 0.000 0.837 81 S CB 2.345 65.251 63.200 -0.489 0.000 1.124 81 S HN 0.140 nan 8.310 nan 0.000 0.465 82 V N 0.801 120.981 119.914 0.443 0.000 3.000 82 V HA 0.612 4.732 4.120 -0.001 0.000 0.300 82 V C -1.984 174.507 176.094 0.662 0.000 1.251 82 V CA -0.580 62.086 62.300 0.609 0.000 0.972 82 V CB 2.113 34.147 31.823 0.351 0.000 1.065 82 V HN 1.047 nan 8.190 nan 0.000 0.431 83 K N 6.465 127.210 120.400 0.575 0.000 2.244 83 K HA 0.678 4.997 4.320 -0.001 0.000 0.260 83 K C -1.284 175.427 176.600 0.185 0.000 0.951 83 K CA -0.760 55.661 56.287 0.223 0.000 0.826 83 K CB 1.890 34.470 32.500 0.133 0.000 1.108 83 K HN 0.473 nan 8.250 nan 0.000 0.433 84 I N 3.814 124.365 120.570 -0.031 0.000 2.436 84 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 84 I C -0.836 175.096 176.117 -0.309 0.000 1.010 84 I CA -0.847 60.490 61.300 0.062 0.000 1.098 84 I CB 0.884 39.049 38.000 0.274 0.000 1.266 84 I HN 0.528 nan 8.210 nan 0.000 0.434 85 Y N 2.781 123.070 120.300 -0.018 0.000 2.446 85 Y HA 0.264 4.813 4.550 -0.001 0.000 0.345 85 Y C 1.255 176.859 175.900 -0.493 0.000 0.984 85 Y CA -0.879 57.104 58.100 -0.196 0.000 1.058 85 Y CB 1.964 40.366 38.460 -0.097 0.000 1.220 85 Y HN 0.574 nan 8.280 nan 0.000 0.455 86 S N -1.145 114.203 115.700 -0.587 0.000 2.671 86 S HA 0.207 4.677 4.470 -0.001 0.000 0.220 86 S C 0.281 174.655 174.600 -0.377 0.000 0.951 86 S CA -0.048 57.494 58.200 -1.097 0.000 0.932 86 S CB -0.466 62.224 63.200 -0.850 0.000 0.777 86 S HN 0.624 nan 8.310 nan 0.000 0.508 87 T N 0.000 114.479 114.554 -0.125 0.000 3.816 87 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 87 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 87 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 87 T HN 0.000 nan 8.240 nan 0.000 0.658