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 3cdg_1_D DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.006 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 I N 4.252 124.804 120.570 -0.029 0.000 2.692 1 I HA 0.090 4.260 4.170 0.000 0.000 0.284 1 I C -0.095 176.064 176.117 0.070 0.000 1.159 1 I CA 0.566 61.850 61.300 -0.027 0.000 1.423 1 I CB 0.982 38.901 38.000 -0.135 0.000 1.380 1 I HN 0.678 nan 8.210 nan 0.000 0.580 2 Q N 6.410 126.273 119.800 0.104 0.000 2.275 2 Q HA 0.451 4.792 4.340 0.000 0.000 0.266 2 Q C -1.143 174.970 176.000 0.187 0.000 1.002 2 Q CA -0.743 55.179 55.803 0.198 0.000 0.761 2 Q CB 2.530 31.370 28.738 0.170 0.000 1.255 2 Q HN 0.574 nan 8.270 nan 0.000 0.446 3 R N 0.210 120.860 120.500 0.249 0.000 2.810 3 R HA 0.681 5.021 4.340 0.000 0.000 0.245 3 R C -0.535 175.870 176.300 0.175 0.000 1.168 3 R CA -0.560 55.652 56.100 0.187 0.000 1.096 3 R CB 1.353 31.760 30.300 0.178 0.000 1.259 3 R HN 0.342 nan 8.270 nan 0.000 0.518 4 T N 2.473 117.092 114.554 0.108 0.000 2.848 4 T HA 0.336 4.686 4.350 0.000 0.000 0.285 4 T C -2.539 172.165 174.700 0.007 0.000 0.995 4 T CA -1.593 60.526 62.100 0.033 0.000 0.970 4 T CB 1.671 70.570 68.868 0.051 0.000 0.976 4 T HN 0.396 nan 8.240 nan 0.000 0.441 5 P HA 0.113 nan 4.420 nan 0.000 0.267 5 P C -0.812 176.463 177.300 -0.042 0.000 1.200 5 P CA -0.260 62.756 63.100 -0.140 0.000 0.772 5 P CB 0.738 32.195 31.700 -0.407 0.000 0.855 6 K N 3.255 123.659 120.400 0.006 0.000 2.339 6 K HA 0.487 4.807 4.320 0.000 0.000 0.264 6 K C -0.038 176.574 176.600 0.020 0.000 0.986 6 K CA -0.631 55.672 56.287 0.028 0.000 0.866 6 K CB 1.158 33.698 32.500 0.067 0.000 1.103 6 K HN 0.444 nan 8.250 nan 0.000 0.441 7 I N 2.596 123.186 120.570 0.032 0.000 2.392 7 I HA 0.224 4.394 4.170 0.000 0.000 0.295 7 I C -0.087 176.114 176.117 0.140 0.000 0.985 7 I CA -0.683 60.650 61.300 0.056 0.000 1.221 7 I CB 1.369 39.379 38.000 0.018 0.000 1.366 7 I HN 0.361 nan 8.210 nan 0.000 0.467 8 Q N 5.366 125.307 119.800 0.234 0.000 2.274 8 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 8 Q C -1.456 174.797 176.000 0.421 0.000 1.015 8 Q CA -0.678 55.325 55.803 0.334 0.000 0.775 8 Q CB 3.333 32.304 28.738 0.388 0.000 1.256 8 Q HN 0.435 nan 8.270 nan 0.000 0.442 9 V N 3.904 124.039 119.914 0.368 0.000 2.417 9 V HA 0.614 4.734 4.120 0.000 0.000 0.291 9 V C -0.800 175.593 176.094 0.498 0.000 1.024 9 V CA -0.560 61.911 62.300 0.286 0.000 0.861 9 V CB -0.012 31.941 31.823 0.218 0.000 0.985 9 V HN 0.754 nan 8.190 nan 0.000 0.436 10 Y N 1.773 122.167 120.300 0.157 0.000 2.914 10 Y HA 0.832 5.382 4.550 -0.001 0.000 0.327 10 Y C -0.326 175.585 175.900 0.018 0.000 1.440 10 Y CA -1.276 56.983 58.100 0.265 0.000 1.086 10 Y CB 0.928 39.520 38.460 0.219 0.000 1.544 10 Y HN 0.506 nan 8.280 nan 0.000 0.442 11 S N -0.131 115.763 115.700 0.324 0.000 2.607 11 S HA 0.526 4.997 4.470 0.000 0.000 0.303 11 S C 0.447 175.177 174.600 0.215 0.000 1.086 11 S CA -0.658 57.627 58.200 0.141 0.000 0.995 11 S CB 2.602 65.980 63.200 0.298 0.000 1.084 11 S HN 0.965 nan 8.310 nan 0.000 0.507 12 R N 0.455 121.001 120.500 0.077 0.000 2.062 12 R HA 0.006 4.347 4.340 0.000 0.000 0.229 12 R C 0.148 176.334 176.300 -0.190 0.000 1.128 12 R CA 1.264 57.298 56.100 -0.110 0.000 0.960 12 R CB -0.160 29.941 30.300 -0.332 0.000 0.855 12 R HN 0.770 nan 8.270 nan 0.000 0.432 13 H N -0.303 118.883 119.070 0.195 0.000 2.616 13 H HA 0.352 4.908 4.556 -0.000 0.000 0.353 13 H C -2.294 173.140 175.328 0.177 0.000 1.170 13 H CA -3.037 53.103 56.048 0.154 0.000 1.212 13 H CB 0.802 30.639 29.762 0.124 0.000 1.653 13 H HN 0.035 nan 8.280 nan 0.000 0.537 14 P HA -0.025 nan 4.420 nan 0.000 0.263 14 P C -0.524 176.910 177.300 0.225 0.000 1.175 14 P CA 0.138 63.368 63.100 0.217 0.000 0.761 14 P CB 0.273 32.062 31.700 0.148 0.000 0.794 15 A N 3.306 126.285 122.820 0.266 0.000 2.438 15 A HA 0.106 4.426 4.320 0.000 0.000 0.280 15 A C 0.401 178.078 177.584 0.154 0.000 1.160 15 A CA 0.114 52.320 52.037 0.281 0.000 0.821 15 A CB -0.617 18.676 19.000 0.489 0.000 1.101 15 A HN 0.578 nan 8.150 nan 0.000 0.515 16 E N 3.984 124.243 120.200 0.098 0.000 2.346 16 E HA 0.114 4.464 4.350 0.000 0.000 0.239 16 E C -0.634 175.981 176.600 0.026 0.000 0.943 16 E CA -0.765 55.668 56.400 0.055 0.000 0.751 16 E CB 0.219 29.944 29.700 0.042 0.000 1.241 16 E HN 0.763 nan 8.360 nan 0.000 0.423 17 N N 2.415 121.137 118.700 0.036 0.000 2.052 17 N HA -0.174 4.566 4.740 0.000 0.000 0.283 17 N C 1.043 176.552 175.510 -0.002 0.000 1.272 17 N CA 2.001 55.066 53.050 0.025 0.000 0.810 17 N CB 0.762 39.270 38.487 0.035 0.000 1.042 17 N HN 0.949 nan 8.380 nan 0.000 0.483 18 G N 1.826 110.614 108.800 -0.020 0.000 2.454 18 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 18 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 18 G C 0.037 174.905 174.900 -0.052 0.000 1.138 18 G CA 0.208 45.291 45.100 -0.028 0.000 0.667 18 G HN 0.555 nan 8.290 nan 0.000 0.512 19 K N 1.377 121.746 120.400 -0.052 0.000 2.258 19 K HA 0.475 4.795 4.320 0.000 0.000 0.264 19 K C 0.413 176.945 176.600 -0.112 0.000 1.007 19 K CA 0.261 56.514 56.287 -0.057 0.000 0.941 19 K CB 1.353 33.836 32.500 -0.027 0.000 0.966 19 K HN 0.397 nan 8.250 nan 0.000 0.480 20 S N 1.739 117.381 115.700 -0.097 0.000 2.499 20 S HA 0.125 4.595 4.470 0.000 0.000 0.275 20 S C 0.035 174.568 174.600 -0.112 0.000 1.257 20 S CA -0.359 57.751 58.200 -0.150 0.000 1.050 20 S CB 0.196 63.333 63.200 -0.105 0.000 0.937 20 S HN 0.593 nan 8.310 nan 0.000 0.490 21 N N 2.796 121.347 118.700 -0.248 0.000 3.470 21 N HA 0.622 5.362 4.740 0.000 0.000 0.361 21 N C -1.858 173.639 175.510 -0.021 0.000 1.536 21 N CA -0.722 52.304 53.050 -0.040 0.000 0.642 21 N CB 0.585 39.002 38.487 -0.116 0.000 2.002 21 N HN 0.597 nan 8.380 nan 0.000 0.620 22 F N 0.264 120.360 119.950 0.243 0.000 2.604 22 F HA 0.433 4.960 4.527 0.000 0.000 0.316 22 F C -0.959 174.833 175.800 -0.015 0.000 1.136 22 F CA -0.715 57.404 58.000 0.198 0.000 0.989 22 F CB 1.581 40.610 39.000 0.048 0.000 1.258 22 F HN 0.172 nan 8.300 nan 0.000 0.451 23 L N 5.030 126.076 121.223 -0.295 0.000 2.265 23 L HA 0.570 4.910 4.340 0.000 0.000 0.289 23 L C -0.957 175.670 176.870 -0.405 0.000 1.033 23 L CA -0.264 54.081 54.840 -0.826 0.000 0.814 23 L CB 0.367 41.501 42.059 -1.541 0.000 1.203 23 L HN 0.446 nan 8.230 nan 0.000 0.423 24 N N 3.455 121.854 118.700 -0.502 0.000 2.430 24 N HA 0.518 5.258 4.740 0.000 0.000 0.298 24 N C -1.330 173.946 175.510 -0.390 0.000 1.130 24 N CA -0.371 52.410 53.050 -0.450 0.000 0.894 24 N CB 1.857 39.846 38.487 -0.830 0.000 1.209 24 N HN 0.607 nan 8.380 nan 0.000 0.503 25 c N 2.613 121.157 118.600 -0.093 0.000 2.442 25 c HA 0.436 5.006 4.570 0.000 0.000 0.335 25 c C -1.376 172.856 174.090 0.237 0.000 1.134 25 c CA -0.768 55.587 56.329 0.044 0.000 1.344 25 c CB -1.102 41.417 42.510 0.016 0.000 1.956 25 c HN 0.729 nan 8.230 nan 0.000 0.438 26 Y N 7.381 127.789 120.300 0.180 0.000 2.721 26 Y HA 0.538 5.087 4.550 -0.001 0.000 0.328 26 Y C 0.080 176.110 175.900 0.216 0.000 1.003 26 Y CA -0.629 57.621 58.100 0.250 0.000 1.275 26 Y CB 0.814 39.479 38.460 0.342 0.000 1.097 26 Y HN 0.715 nan 8.280 nan 0.000 0.514 27 V N 2.916 122.766 119.914 -0.106 0.000 2.686 27 V HA 0.917 5.037 4.120 0.000 0.000 0.295 27 V C -0.277 175.711 176.094 -0.177 0.000 1.057 27 V CA 0.101 62.291 62.300 -0.183 0.000 1.012 27 V CB 0.953 32.602 31.823 -0.290 0.000 1.006 27 V HN 0.822 nan 8.190 nan 0.000 0.477 28 S N 1.019 116.736 115.700 0.028 0.000 2.611 28 S HA 0.736 5.206 4.470 0.000 0.000 0.268 28 S C 0.516 175.336 174.600 0.366 0.000 1.156 28 S CA -0.005 58.332 58.200 0.227 0.000 0.817 28 S CB 0.943 64.082 63.200 -0.101 0.000 1.122 28 S HN 2.624 nan 8.310 nan 0.000 0.466 29 G N 0.473 109.451 108.800 0.296 0.000 2.203 29 G HA2 -0.202 3.758 3.960 0.000 0.000 0.263 29 G HA3 -0.202 3.758 3.960 0.000 0.000 0.263 29 G C -0.210 174.832 174.900 0.237 0.000 1.012 29 G CA 0.868 46.085 45.100 0.195 0.000 0.749 29 G HN 1.718 nan 8.290 nan 0.000 0.512 30 F N -1.154 118.866 119.950 0.118 0.000 2.450 30 F HA 0.916 5.444 4.527 0.002 0.000 0.328 30 F C 0.093 176.094 175.800 0.335 0.000 1.068 30 F CA -2.277 55.764 58.000 0.067 0.000 1.007 30 F CB 1.394 40.261 39.000 -0.221 0.000 1.251 30 F HN 0.230 nan 8.300 nan 0.000 0.492 31 H N 0.894 120.138 119.070 0.290 0.000 3.151 31 H HA 0.280 4.836 4.556 0.000 0.000 0.333 31 H C -3.152 172.422 175.328 0.409 0.000 1.093 31 H CA -1.335 54.915 56.048 0.337 0.000 1.342 31 H CB 2.886 32.766 29.762 0.197 0.000 1.983 31 H HN 0.496 nan 8.280 nan 0.000 0.503 32 P HA 0.062 nan 4.420 nan 0.000 0.293 32 P C 0.605 177.833 177.300 -0.120 0.000 1.298 32 P CA -0.096 62.901 63.100 -0.171 0.000 0.757 32 P CB 0.905 32.559 31.700 -0.076 0.000 1.262 33 S N -2.128 113.277 115.700 -0.492 0.000 2.414 33 S HA -0.037 4.434 4.470 0.000 0.000 0.227 33 S C 0.481 175.022 174.600 -0.097 0.000 1.022 33 S CA 0.440 58.225 58.200 -0.692 0.000 0.958 33 S CB -0.941 61.641 63.200 -1.031 0.000 0.797 33 S HN 0.375 nan 8.310 nan 0.000 0.493 34 D N 1.947 122.301 120.400 -0.077 0.000 2.368 34 D HA 0.337 4.977 4.640 0.000 0.000 0.268 34 D C -0.532 175.798 176.300 0.050 0.000 1.298 34 D CA 0.538 54.519 54.000 -0.032 0.000 0.938 34 D CB 0.311 41.058 40.800 -0.088 0.000 1.101 34 D HN 0.366 nan 8.370 nan 0.000 0.509 35 I N 1.168 121.800 120.570 0.104 0.000 2.730 35 I HA 0.191 4.362 4.170 0.000 0.000 0.298 35 I C -0.494 175.603 176.117 -0.035 0.000 1.089 35 I CA -0.806 60.533 61.300 0.065 0.000 1.041 35 I CB 2.197 40.178 38.000 -0.031 0.000 1.235 35 I HN 0.032 nan 8.210 nan 0.000 0.423 36 E N 5.265 125.408 120.200 -0.094 0.000 2.171 36 E HA 0.568 4.918 4.350 0.000 0.000 0.271 36 E C -1.550 174.891 176.600 -0.264 0.000 0.916 36 E CA -0.638 55.679 56.400 -0.139 0.000 0.774 36 E CB 2.552 32.191 29.700 -0.101 0.000 1.128 36 E HN 0.258 nan 8.360 nan 0.000 0.403 37 V N 3.628 123.290 119.914 -0.421 0.000 2.760 37 V HA 0.363 4.483 4.120 0.000 0.000 0.309 37 V C -0.807 175.025 176.094 -0.436 0.000 1.077 37 V CA -0.878 61.047 62.300 -0.626 0.000 0.910 37 V CB 2.263 33.234 31.823 -1.419 0.000 1.008 37 V HN 0.650 nan 8.190 nan 0.000 0.424 38 D N 3.614 123.846 120.400 -0.280 0.000 2.819 38 D HA 0.565 5.205 4.640 0.000 0.000 0.232 38 D C -0.924 175.307 176.300 -0.116 0.000 1.160 38 D CA -0.328 53.581 54.000 -0.152 0.000 0.858 38 D CB 2.958 43.697 40.800 -0.101 0.000 1.610 38 D HN 0.276 nan 8.370 nan 0.000 0.481 39 L N 1.450 122.631 121.223 -0.071 0.000 2.343 39 L HA 0.540 4.880 4.340 0.000 0.000 0.275 39 L C -0.340 176.517 176.870 -0.023 0.000 1.056 39 L CA -0.770 54.037 54.840 -0.055 0.000 0.804 39 L CB 1.218 43.237 42.059 -0.067 0.000 1.203 39 L HN 0.137 nan 8.230 nan 0.000 0.440 40 L N 3.201 124.426 121.223 0.004 0.000 2.376 40 L HA 0.440 4.780 4.340 0.000 0.000 0.275 40 L C -0.382 176.470 176.870 -0.030 0.000 0.987 40 L CA -0.557 54.279 54.840 -0.006 0.000 0.828 40 L CB 2.048 44.099 42.059 -0.013 0.000 1.249 40 L HN 0.515 nan 8.230 nan 0.000 0.409 41 K N 3.620 123.964 120.400 -0.093 0.000 2.296 41 K HA 0.304 4.625 4.320 0.000 0.000 0.257 41 K C 0.023 176.491 176.600 -0.221 0.000 1.088 41 K CA -0.087 56.022 56.287 -0.298 0.000 0.980 41 K CB 0.012 32.397 32.500 -0.192 0.000 1.430 41 K HN 0.688 nan 8.250 nan 0.000 0.441 42 N N 2.444 121.014 118.700 -0.217 0.000 2.850 42 N HA -0.221 4.519 4.740 0.000 0.000 0.249 42 N C 0.415 175.883 175.510 -0.069 0.000 1.060 42 N CA 0.649 53.626 53.050 -0.123 0.000 0.825 42 N CB -0.786 37.632 38.487 -0.115 0.000 1.132 42 N HN 0.882 nan 8.380 nan 0.000 0.564 43 G N -0.241 108.523 108.800 -0.060 0.000 2.211 43 G HA2 -0.267 3.693 3.960 0.000 0.000 0.201 43 G HA3 -0.267 3.693 3.960 0.000 0.000 0.201 43 G C -0.264 174.614 174.900 -0.037 0.000 0.997 43 G CA 0.155 45.232 45.100 -0.038 0.000 0.652 43 G HN 0.480 nan 8.290 nan 0.000 0.500 44 E N 0.909 121.081 120.200 -0.046 0.000 2.229 44 E HA 0.559 4.909 4.350 0.000 0.000 0.283 44 E C 0.718 177.301 176.600 -0.028 0.000 1.030 44 E CA -0.780 55.599 56.400 -0.035 0.000 0.836 44 E CB 0.364 30.042 29.700 -0.037 0.000 1.068 44 E HN 0.389 nan 8.360 nan 0.000 0.401 45 R N 5.399 125.886 120.500 -0.023 0.000 2.351 45 R HA 0.123 4.463 4.340 0.000 0.000 0.318 45 R C -0.387 175.905 176.300 -0.012 0.000 1.055 45 R CA -0.230 55.858 56.100 -0.020 0.000 0.968 45 R CB 0.136 30.423 30.300 -0.022 0.000 0.974 45 R HN 0.599 nan 8.270 nan 0.000 0.439 46 I N 4.520 125.086 120.570 -0.007 0.000 2.517 46 I HA 0.008 4.178 4.170 0.000 0.000 0.285 46 I C 0.506 176.622 176.117 -0.002 0.000 1.106 46 I CA 0.363 61.664 61.300 0.002 0.000 1.402 46 I CB 0.779 38.784 38.000 0.008 0.000 1.399 46 I HN 0.629 nan 8.210 nan 0.000 0.535 47 E N 5.928 126.127 120.200 -0.001 0.000 2.318 47 E HA 0.256 4.606 4.350 0.000 0.000 0.265 47 E C -0.161 176.437 176.600 -0.004 0.000 1.069 47 E CA -0.691 55.708 56.400 -0.001 0.000 0.893 47 E CB 0.767 30.466 29.700 -0.001 0.000 1.076 47 E HN 0.339 nan 8.360 nan 0.000 0.414 48 K N -0.268 120.132 120.400 0.000 0.000 3.167 48 K HA -0.145 4.175 4.320 0.000 0.000 0.272 48 K C -1.080 175.504 176.600 -0.026 0.000 1.137 48 K CA -0.113 56.169 56.287 -0.008 0.000 0.800 48 K CB -1.334 31.156 32.500 -0.017 0.000 1.253 48 K HN 0.214 nan 8.250 nan 0.000 0.497 49 V N 1.569 121.483 119.914 -0.000 0.000 2.455 49 V HA 0.075 4.195 4.120 0.000 0.000 0.273 49 V C 0.918 177.033 176.094 0.035 0.000 1.045 49 V CA 0.150 62.450 62.300 -0.000 0.000 0.976 49 V CB 1.225 33.088 31.823 0.068 0.000 0.993 49 V HN 0.189 nan 8.190 nan 0.000 0.475 50 E N 3.336 123.471 120.200 -0.108 0.000 2.330 50 E HA 0.674 5.024 4.350 0.000 0.000 0.256 50 E C -0.789 175.919 176.600 0.180 0.000 1.146 50 E CA -0.658 55.718 56.400 -0.039 0.000 0.945 50 E CB 1.353 30.916 29.700 -0.227 0.000 1.182 50 E HN 0.988 nan 8.360 nan 0.000 0.480 51 H N -2.762 116.355 119.070 0.078 0.000 3.079 51 H HA 0.338 4.894 4.556 0.000 0.000 0.356 51 H C -0.816 174.481 175.328 -0.051 0.000 1.221 51 H CA -0.981 55.008 56.048 -0.098 0.000 1.185 51 H CB 0.739 30.008 29.762 -0.823 0.000 1.882 51 H HN 0.460 nan 8.280 nan 0.000 0.543 52 S N 1.363 116.983 115.700 -0.134 0.000 2.598 52 S HA 0.035 4.506 4.470 0.000 0.000 0.256 52 S C -0.137 174.360 174.600 -0.171 0.000 1.350 52 S CA -0.333 57.778 58.200 -0.150 0.000 0.984 52 S CB 0.336 63.495 63.200 -0.069 0.000 0.930 52 S HN 0.681 nan 8.310 nan 0.000 0.577 53 D N 0.844 121.171 120.400 -0.122 0.000 2.304 53 D HA 0.217 4.857 4.640 0.000 0.000 0.250 53 D C -0.101 176.156 176.300 -0.072 0.000 1.107 53 D CA -0.356 53.585 54.000 -0.098 0.000 0.885 53 D CB 0.780 41.533 40.800 -0.079 0.000 1.192 53 D HN 0.507 nan 8.370 nan 0.000 0.436 54 L N 2.539 123.744 121.223 -0.030 0.000 2.678 54 L HA 0.048 4.388 4.340 0.000 0.000 0.276 54 L C 0.166 176.999 176.870 -0.061 0.000 1.142 54 L CA 0.723 55.553 54.840 -0.017 0.000 0.961 54 L CB -0.372 41.705 42.059 0.030 0.000 1.291 54 L HN 0.149 nan 8.230 nan 0.000 0.476 55 S N 4.171 119.695 115.700 -0.293 0.000 2.766 55 S HA 0.888 5.358 4.470 0.000 0.000 0.307 55 S C -0.754 173.594 174.600 -0.419 0.000 1.121 55 S CA -0.546 57.400 58.200 -0.423 0.000 0.980 55 S CB 0.868 63.777 63.200 -0.485 0.000 1.159 55 S HN 0.490 nan 8.310 nan 0.000 0.546 56 F N -0.277 119.580 119.950 -0.155 0.000 2.643 56 F HA 0.822 5.349 4.527 -0.000 0.000 0.314 56 F C -0.269 175.657 175.800 0.210 0.000 1.096 56 F CA -1.013 56.965 58.000 -0.036 0.000 0.953 56 F CB 0.715 39.492 39.000 -0.371 0.000 1.345 56 F HN 0.488 nan 8.300 nan 0.000 0.468 57 S N 0.271 116.233 115.700 0.438 0.000 2.745 57 S HA 0.426 4.896 4.470 0.000 0.000 0.292 57 S C 0.535 175.139 174.600 0.008 0.000 1.127 57 S CA -0.814 57.488 58.200 0.169 0.000 1.007 57 S CB 1.245 64.477 63.200 0.053 0.000 1.165 57 S HN 0.641 nan 8.310 nan 0.000 0.544 58 K N 1.191 121.522 120.400 -0.115 0.000 2.228 58 K HA -0.137 4.183 4.320 0.000 0.000 0.205 58 K C 0.886 177.217 176.600 -0.449 0.000 1.045 58 K CA 1.813 57.949 56.287 -0.251 0.000 0.931 58 K CB -0.565 31.833 32.500 -0.170 0.000 0.727 58 K HN 0.780 nan 8.250 nan 0.000 0.458 59 D N -2.696 117.509 120.400 -0.324 0.000 2.395 59 D HA -0.012 4.628 4.640 0.000 0.000 0.213 59 D C -0.258 175.906 176.300 -0.228 0.000 1.110 59 D CA -0.479 53.339 54.000 -0.304 0.000 0.835 59 D CB -0.353 40.388 40.800 -0.097 0.000 0.965 59 D HN 0.423 nan 8.370 nan 0.000 0.505 60 W N 0.007 121.225 121.300 -0.136 0.000 1.432 60 W HA -0.271 4.389 4.660 -0.000 0.000 0.247 60 W C 0.356 176.579 176.519 -0.493 0.000 1.009 60 W CA 0.294 57.382 57.345 -0.429 0.000 0.410 60 W CB -2.296 26.901 29.460 -0.439 0.000 2.021 60 W HN 0.191 nan 8.180 nan 0.000 1.167 61 S N 0.664 116.307 115.700 -0.094 0.000 2.592 61 S HA 0.676 5.146 4.470 0.000 0.000 0.271 61 S C -0.181 174.294 174.600 -0.208 0.000 1.326 61 S CA -0.526 57.607 58.200 -0.112 0.000 1.024 61 S CB 1.004 64.222 63.200 0.030 0.000 0.921 61 S HN 0.077 nan 8.310 nan 0.000 0.527 62 F N 1.126 120.963 119.950 -0.187 0.000 2.408 62 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 62 F C -0.001 175.773 175.800 -0.042 0.000 1.082 62 F CA -0.697 57.122 58.000 -0.303 0.000 1.032 62 F CB 1.096 39.596 39.000 -0.832 0.000 1.259 62 F HN 0.763 nan 8.300 nan 0.000 0.503 63 Y N -0.596 119.855 120.300 0.252 0.000 2.482 63 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 63 Y C -2.089 173.979 175.900 0.280 0.000 1.091 63 Y CA -1.565 56.692 58.100 0.261 0.000 1.027 63 Y CB 0.843 39.366 38.460 0.106 0.000 1.306 63 Y HN 0.441 nan 8.280 nan 0.000 0.446 64 L N 3.890 125.320 121.223 0.344 0.000 2.350 64 L HA 0.608 4.948 4.340 0.000 0.000 0.260 64 L C -1.580 175.478 176.870 0.312 0.000 1.015 64 L CA -1.333 53.671 54.840 0.274 0.000 0.821 64 L CB 2.500 44.745 42.059 0.310 0.000 1.370 64 L HN 0.699 nan 8.230 nan 0.000 0.416 65 L N 1.907 123.260 121.223 0.217 0.000 2.345 65 L HA 0.484 4.824 4.340 0.000 0.000 0.274 65 L C -1.197 175.746 176.870 0.121 0.000 0.999 65 L CA -0.131 54.841 54.840 0.221 0.000 0.849 65 L CB 0.714 42.832 42.059 0.098 0.000 1.220 65 L HN 0.230 nan 8.230 nan 0.000 0.422 66 Y N 5.411 125.840 120.300 0.214 0.000 2.320 66 Y HA 0.596 5.147 4.550 0.001 0.000 0.324 66 Y C -0.396 175.699 175.900 0.325 0.000 1.190 66 Y CA 0.139 58.410 58.100 0.285 0.000 1.215 66 Y CB 1.220 39.753 38.460 0.121 0.000 1.221 66 Y HN 0.572 nan 8.280 nan 0.000 0.486 67 Y N -0.986 119.388 120.300 0.123 0.000 2.573 67 Y HA 0.601 5.151 4.550 -0.001 0.000 0.328 67 Y C -1.255 174.698 175.900 0.089 0.000 1.170 67 Y CA -1.820 56.311 58.100 0.052 0.000 1.078 67 Y CB 1.090 39.573 38.460 0.039 0.000 1.341 67 Y HN 0.553 nan 8.280 nan 0.000 0.459 68 T N 1.816 116.380 114.554 0.017 0.000 2.916 68 T HA 0.316 4.667 4.350 0.000 0.000 0.305 68 T C -1.559 173.060 174.700 -0.135 0.000 1.119 68 T CA -0.621 61.427 62.100 -0.087 0.000 1.008 68 T CB 1.668 70.462 68.868 -0.124 0.000 1.129 68 T HN 0.926 nan 8.240 nan 0.000 0.480 69 E N 3.233 123.220 120.200 -0.355 0.000 2.360 69 E HA 0.412 4.762 4.350 0.000 0.000 0.269 69 E C -1.000 175.434 176.600 -0.277 0.000 1.022 69 E CA -0.022 55.859 56.400 -0.865 0.000 0.887 69 E CB 0.317 29.572 29.700 -0.742 0.000 0.990 69 E HN 0.509 nan 8.360 nan 0.000 0.426 70 F N 0.281 119.905 119.950 -0.544 0.000 2.741 70 F HA 0.497 5.022 4.527 -0.003 0.000 0.313 70 F C -1.588 174.044 175.800 -0.281 0.000 1.153 70 F CA -1.160 56.634 58.000 -0.345 0.000 0.931 70 F CB 1.326 40.083 39.000 -0.405 0.000 1.335 70 F HN 0.063 nan 8.300 nan 0.000 0.460 71 T N 4.056 118.267 114.554 -0.571 0.000 2.930 71 T HA 0.478 4.828 4.350 0.000 0.000 0.313 71 T C -2.820 171.626 174.700 -0.423 0.000 1.019 71 T CA -1.031 60.734 62.100 -0.557 0.000 1.004 71 T CB 1.563 70.296 68.868 -0.225 0.000 0.987 71 T HN 0.509 nan 8.240 nan 0.000 0.456 72 P HA 0.418 nan 4.420 nan 0.000 0.271 72 P C -0.552 176.811 177.300 0.104 0.000 1.233 72 P CA -0.172 62.901 63.100 -0.045 0.000 0.789 72 P CB 0.719 32.461 31.700 0.069 0.000 0.951 73 T N -0.670 114.022 114.554 0.230 0.000 2.762 73 T HA 0.187 4.537 4.350 0.000 0.000 0.301 73 T C 0.519 175.306 174.700 0.146 0.000 1.299 73 T CA -0.574 61.613 62.100 0.145 0.000 1.005 73 T CB 1.348 70.288 68.868 0.120 0.000 1.377 73 T HN 0.306 nan 8.240 nan 0.000 0.504 74 E N 0.233 120.486 120.200 0.088 0.000 2.502 74 E HA 0.010 4.360 4.350 0.000 0.000 0.194 74 E C 1.267 177.904 176.600 0.062 0.000 1.062 74 E CA 0.379 56.819 56.400 0.066 0.000 0.867 74 E CB 0.084 29.808 29.700 0.040 0.000 0.888 74 E HN 0.523 nan 8.360 nan 0.000 0.510 75 K N -0.427 120.016 120.400 0.072 0.000 2.425 75 K HA 0.159 4.479 4.320 0.000 0.000 0.201 75 K C 0.116 176.748 176.600 0.053 0.000 1.128 75 K CA -0.203 56.115 56.287 0.051 0.000 1.000 75 K CB 0.637 33.158 32.500 0.035 0.000 0.961 75 K HN -0.171 nan 8.250 nan 0.000 0.555 76 D N 3.027 123.487 120.400 0.100 0.000 2.295 76 D HA 0.161 4.802 4.640 0.000 0.000 0.248 76 D C -0.821 175.547 176.300 0.114 0.000 1.154 76 D CA 0.085 54.122 54.000 0.061 0.000 0.857 76 D CB 1.422 42.316 40.800 0.156 0.000 1.117 76 D HN 0.157 nan 8.370 nan 0.000 0.468 77 E N 1.782 121.958 120.200 -0.040 0.000 2.179 77 E HA 0.376 4.726 4.350 0.000 0.000 0.275 77 E C -0.775 175.777 176.600 -0.080 0.000 0.945 77 E CA -0.621 55.819 56.400 0.068 0.000 0.792 77 E CB 1.476 31.201 29.700 0.041 0.000 1.125 77 E HN 0.348 nan 8.360 nan 0.000 0.397 78 Y N 0.644 121.116 120.300 0.287 0.000 2.562 78 Y HA 0.757 5.307 4.550 -0.000 0.000 0.343 78 Y C 0.198 176.202 175.900 0.173 0.000 1.025 78 Y CA -0.684 57.530 58.100 0.189 0.000 1.082 78 Y CB 2.207 40.740 38.460 0.121 0.000 1.264 78 Y HN 0.637 nan 8.280 nan 0.000 0.478 79 A N 0.037 122.987 122.820 0.216 0.000 2.493 79 A HA 0.683 5.003 4.320 0.000 0.000 0.300 79 A C -2.012 175.602 177.584 0.050 0.000 1.152 79 A CA -0.689 51.432 52.037 0.139 0.000 0.643 79 A CB 1.086 20.145 19.000 0.098 0.000 1.316 79 A HN 0.804 nan 8.150 nan 0.000 0.469 80 c N 0.726 119.343 118.600 0.028 0.000 2.442 80 c HA 0.744 5.314 4.570 0.000 0.000 0.335 80 c C -0.321 173.744 174.090 -0.041 0.000 1.134 80 c CA -0.450 55.863 56.329 -0.026 0.000 1.344 80 c CB -0.002 42.499 42.510 -0.015 0.000 1.956 80 c HN 0.784 nan 8.230 nan 0.000 0.438 81 R N 4.958 125.415 120.500 -0.072 0.000 2.255 81 R HA 0.708 5.048 4.340 0.000 0.000 0.326 81 R C -1.462 174.763 176.300 -0.124 0.000 0.986 81 R CA -0.202 55.852 56.100 -0.076 0.000 0.847 81 R CB 1.219 31.481 30.300 -0.063 0.000 1.111 81 R HN 0.640 nan 8.270 nan 0.000 0.452 82 V N 4.899 124.746 119.914 -0.111 0.000 2.487 82 V HA 0.302 4.422 4.120 0.000 0.000 0.298 82 V C -0.502 175.535 176.094 -0.095 0.000 1.028 82 V CA -0.906 61.306 62.300 -0.146 0.000 0.860 82 V CB 1.791 33.516 31.823 -0.163 0.000 0.991 82 V HN 0.702 nan 8.190 nan 0.000 0.427 83 N N 3.063 121.708 118.700 -0.092 0.000 2.314 83 N HA 0.522 5.262 4.740 0.000 0.000 0.304 83 N C -1.281 174.236 175.510 0.012 0.000 1.073 83 N CA -0.373 52.653 53.050 -0.040 0.000 0.822 83 N CB 1.586 40.044 38.487 -0.050 0.000 1.280 83 N HN 0.874 nan 8.380 nan 0.000 0.489 84 H N 1.284 120.311 119.070 -0.072 0.000 3.037 84 H HA 0.138 4.694 4.556 0.000 0.000 0.355 84 H C 0.343 175.668 175.328 -0.005 0.000 1.263 84 H CA -0.440 55.581 56.048 -0.046 0.000 1.129 84 H CB 1.596 31.321 29.762 -0.061 0.000 1.861 84 H HN 0.277 nan 8.280 nan 0.000 0.546 85 V N 2.871 122.483 119.914 -0.503 0.000 2.982 85 V HA -0.123 3.997 4.120 0.000 0.000 0.265 85 V C 1.242 177.344 176.094 0.012 0.000 1.122 85 V CA 2.728 64.897 62.300 -0.218 0.000 1.143 85 V CB -0.963 30.698 31.823 -0.271 0.000 0.726 85 V HN 0.779 nan 8.190 nan 0.000 0.507 86 T N -1.775 112.920 114.554 0.235 0.000 3.134 86 T HA 0.408 4.759 4.350 0.000 0.000 0.260 86 T C 0.225 175.013 174.700 0.147 0.000 1.027 86 T CA -0.265 61.966 62.100 0.218 0.000 0.913 86 T CB -0.356 68.688 68.868 0.294 0.000 1.046 86 T HN 0.407 nan 8.240 nan 0.000 0.553 87 L N 2.397 123.691 121.223 0.118 0.000 2.298 87 L HA 0.397 4.737 4.340 0.000 0.000 0.284 87 L C 1.455 178.348 176.870 0.038 0.000 1.013 87 L CA -0.841 54.040 54.840 0.068 0.000 0.824 87 L CB 1.579 43.673 42.059 0.058 0.000 1.221 87 L HN 0.210 nan 8.230 nan 0.000 0.418 88 S N 1.339 117.057 115.700 0.031 0.000 2.441 88 S HA -0.180 4.290 4.470 0.000 0.000 0.242 88 S C 0.638 175.245 174.600 0.011 0.000 1.018 88 S CA 0.968 59.180 58.200 0.019 0.000 0.988 88 S CB -0.353 62.858 63.200 0.018 0.000 0.778 88 S HN 0.817 nan 8.310 nan 0.000 0.498 89 Q N -0.536 119.270 119.800 0.010 0.000 2.776 89 Q HA 0.296 4.636 4.340 0.000 0.000 0.289 89 Q C -3.626 172.373 176.000 -0.001 0.000 0.912 89 Q CA -1.701 54.103 55.803 0.002 0.000 0.789 89 Q CB 0.116 28.854 28.738 -0.001 0.000 1.498 89 Q HN 0.065 nan 8.270 nan 0.000 0.408 90 P HA 0.009 nan 4.420 nan 0.000 0.263 90 P C -0.887 176.404 177.300 -0.015 0.000 1.175 90 P CA 0.463 63.551 63.100 -0.019 0.000 0.761 90 P CB 0.361 32.045 31.700 -0.027 0.000 0.794 91 K N 3.688 124.075 120.400 -0.021 0.000 2.307 91 K HA 0.470 4.790 4.320 0.000 0.000 0.263 91 K C -0.672 175.917 176.600 -0.018 0.000 0.973 91 K CA -0.644 55.634 56.287 -0.014 0.000 0.846 91 K CB 0.526 33.019 32.500 -0.013 0.000 1.100 91 K HN 0.375 nan 8.250 nan 0.000 0.438 92 I N 5.040 125.607 120.570 -0.005 0.000 2.362 92 I HA 0.237 4.408 4.170 0.000 0.000 0.289 92 I C -0.731 175.398 176.117 0.020 0.000 0.994 92 I CA -1.187 60.114 61.300 0.001 0.000 1.158 92 I CB 1.850 39.852 38.000 0.004 0.000 1.315 92 I HN 0.360 nan 8.210 nan 0.000 0.451 93 V N 7.639 127.573 119.914 0.033 0.000 2.409 93 V HA 0.425 4.545 4.120 0.000 0.000 0.291 93 V C -0.242 175.910 176.094 0.096 0.000 1.020 93 V CA -0.557 61.780 62.300 0.062 0.000 0.848 93 V CB 1.500 33.365 31.823 0.070 0.000 0.990 93 V HN 0.760 nan 8.190 nan 0.000 0.430 94 K N 5.036 125.499 120.400 0.105 0.000 2.185 94 K HA 0.334 4.654 4.320 0.000 0.000 0.271 94 K C -0.567 176.170 176.600 0.228 0.000 1.013 94 K CA -0.534 55.842 56.287 0.149 0.000 0.943 94 K CB 0.915 33.478 32.500 0.105 0.000 0.998 94 K HN 0.686 nan 8.250 nan 0.000 0.468 95 W N 3.451 124.805 121.300 0.090 0.000 2.253 95 W HA 0.111 4.775 4.660 0.008 0.000 0.322 95 W C -0.824 175.764 176.519 0.114 0.000 1.342 95 W CA 0.091 57.501 57.345 0.108 0.000 1.218 95 W CB 0.533 30.070 29.460 0.128 0.000 1.205 95 W HN 0.656 nan 8.180 nan 0.000 0.551 96 D N 5.310 125.523 120.400 -0.313 0.000 2.593 96 D HA 0.199 4.839 4.640 0.000 0.000 0.251 96 D C 0.886 176.809 176.300 -0.629 0.000 1.140 96 D CA -0.665 53.058 54.000 -0.462 0.000 0.855 96 D CB 1.313 42.022 40.800 -0.152 0.000 1.267 96 D HN 0.622 nan 8.370 nan 0.000 0.532 97 R N 1.986 122.013 120.500 -0.787 0.000 2.328 97 R HA 0.121 4.461 4.340 0.000 0.000 0.206 97 R C -0.435 175.782 176.300 -0.137 0.000 0.990 97 R CA 0.312 56.146 56.100 -0.444 0.000 1.085 97 R CB 0.203 30.239 30.300 -0.440 0.000 0.998 97 R HN 0.146 nan 8.270 nan 0.000 0.484 98 D N 0.244 120.568 120.400 -0.127 0.000 2.407 98 D HA 0.202 4.842 4.640 0.000 0.000 0.208 98 D C 0.498 176.791 176.300 -0.011 0.000 1.083 98 D CA 0.476 54.446 54.000 -0.050 0.000 0.844 98 D CB 0.457 41.223 40.800 -0.056 0.000 0.967 98 D HN 0.250 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.603 119.600 0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.325 55.300 0.042 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411