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 3gjf_1_E 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 0.000 176.277 176.300 -0.039 0.000 1.140 0 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 I N 3.602 124.122 120.570 -0.083 0.000 2.321 1 I HA 0.438 4.610 4.170 0.002 0.000 0.291 1 I C -0.078 176.024 176.117 -0.024 0.000 0.998 1 I CA -0.079 61.180 61.300 -0.068 0.000 1.227 1 I CB 1.546 39.479 38.000 -0.112 0.000 1.368 1 I HN 0.755 nan 8.210 nan 0.000 0.466 2 Q N 6.277 126.115 119.800 0.062 0.000 2.266 2 Q HA 0.664 5.005 4.340 0.002 0.000 0.261 2 Q C -0.748 175.358 176.000 0.177 0.000 0.985 2 Q CA -0.860 55.044 55.803 0.169 0.000 0.873 2 Q CB 2.908 31.742 28.738 0.159 0.000 1.306 2 Q HN 0.492 nan 8.270 nan 0.000 0.447 3 R N 0.431 121.094 120.500 0.271 0.000 2.604 3 R HA 0.372 4.713 4.340 0.002 0.000 0.281 3 R C -0.960 175.480 176.300 0.234 0.000 1.020 3 R CA -0.613 55.614 56.100 0.211 0.000 0.899 3 R CB 2.333 32.737 30.300 0.173 0.000 1.205 3 R HN 0.463 nan 8.270 nan 0.000 0.450 4 T N 3.525 118.175 114.554 0.160 0.000 2.869 4 T HA 0.308 4.659 4.350 0.002 0.000 0.295 4 T C -2.166 172.573 174.700 0.065 0.000 0.987 4 T CA -1.752 60.417 62.100 0.114 0.000 1.109 4 T CB 0.723 69.653 68.868 0.104 0.000 0.932 4 T HN 0.284 nan 8.240 nan 0.000 0.518 5 P HA 0.189 nan 4.420 nan 0.000 0.268 5 P C -0.670 176.656 177.300 0.043 0.000 1.205 5 P CA -0.172 62.944 63.100 0.026 0.000 0.771 5 P CB 0.556 32.143 31.700 -0.188 0.000 0.858 6 K N 2.517 122.963 120.400 0.077 0.000 2.098 6 K HA 0.612 4.934 4.320 0.002 0.000 0.261 6 K C -0.016 176.616 176.600 0.052 0.000 0.987 6 K CA -0.691 55.633 56.287 0.062 0.000 0.916 6 K CB 0.897 33.440 32.500 0.072 0.000 1.039 6 K HN 0.432 nan 8.250 nan 0.000 0.455 7 I N 1.780 122.391 120.570 0.070 0.000 2.569 7 I HA 0.180 4.351 4.170 0.002 0.000 0.290 7 I C -0.872 175.339 176.117 0.158 0.000 1.088 7 I CA -0.642 60.713 61.300 0.091 0.000 1.047 7 I CB 2.171 40.203 38.000 0.054 0.000 1.237 7 I HN 0.393 nan 8.210 nan 0.000 0.421 8 Q N 4.940 124.895 119.800 0.259 0.000 2.337 8 Q HA 0.635 4.977 4.340 0.002 0.000 0.270 8 Q C -1.318 174.963 176.000 0.468 0.000 1.043 8 Q CA -0.777 55.225 55.803 0.332 0.000 0.794 8 Q CB 3.722 32.650 28.738 0.317 0.000 1.281 8 Q HN 0.517 nan 8.270 nan 0.000 0.446 9 V N 3.918 124.082 119.914 0.418 0.000 2.540 9 V HA 0.818 4.940 4.120 0.002 0.000 0.302 9 V C -1.851 174.544 176.094 0.501 0.000 1.035 9 V CA -0.213 62.292 62.300 0.342 0.000 0.873 9 V CB 0.953 32.883 31.823 0.178 0.000 0.992 9 V HN 0.781 nan 8.190 nan 0.000 0.428 10 Y N 2.164 122.518 120.300 0.090 0.000 2.713 10 Y HA 0.808 5.359 4.550 0.002 0.000 0.335 10 Y C -0.555 175.272 175.900 -0.120 0.000 1.222 10 Y CA -0.630 57.562 58.100 0.153 0.000 1.061 10 Y CB 0.669 39.227 38.460 0.164 0.000 1.314 10 Y HN 0.812 nan 8.280 nan 0.000 0.453 11 S N 0.885 116.661 115.700 0.126 0.000 2.608 11 S HA 0.450 4.922 4.470 0.002 0.000 0.291 11 S C 0.787 175.443 174.600 0.093 0.000 1.146 11 S CA -0.480 57.702 58.200 -0.029 0.000 1.043 11 S CB 2.163 65.473 63.200 0.183 0.000 1.037 11 S HN 1.040 nan 8.310 nan 0.000 0.520 12 R N 0.753 121.249 120.500 -0.007 0.000 2.083 12 R HA -0.075 4.266 4.340 0.002 0.000 0.237 12 R C 0.157 176.309 176.300 -0.246 0.000 1.137 12 R CA 1.345 57.350 56.100 -0.158 0.000 0.951 12 R CB -0.219 29.911 30.300 -0.283 0.000 0.851 12 R HN 0.787 nan 8.270 nan 0.000 0.434 13 H N -0.645 118.521 119.070 0.160 0.000 2.710 13 H HA 0.346 4.903 4.556 0.003 0.000 0.361 13 H C -2.303 173.125 175.328 0.167 0.000 1.175 13 H CA -2.781 53.349 56.048 0.136 0.000 1.206 13 H CB 1.194 31.024 29.762 0.112 0.000 1.750 13 H HN 0.050 nan 8.280 nan 0.000 0.553 14 P HA 0.012 nan 4.420 nan 0.000 0.262 14 P C -0.652 176.785 177.300 0.229 0.000 1.182 14 P CA 0.110 63.342 63.100 0.220 0.000 0.761 14 P CB 0.309 32.100 31.700 0.152 0.000 0.795 15 A N 3.053 126.037 122.820 0.274 0.000 2.409 15 A HA 0.317 4.638 4.320 0.002 0.000 0.262 15 A C 0.201 177.880 177.584 0.158 0.000 1.113 15 A CA -0.097 52.111 52.037 0.285 0.000 0.790 15 A CB -0.169 19.150 19.000 0.532 0.000 1.046 15 A HN 0.591 nan 8.150 nan 0.000 0.496 16 E N 3.038 123.293 120.200 0.091 0.000 2.224 16 E HA 0.246 4.597 4.350 0.002 0.000 0.265 16 E C -0.888 175.721 176.600 0.015 0.000 0.878 16 E CA -0.904 55.525 56.400 0.048 0.000 0.759 16 E CB 0.802 30.519 29.700 0.027 0.000 1.164 16 E HN 0.699 nan 8.360 nan 0.000 0.414 17 N N 2.398 121.112 118.700 0.025 0.000 2.356 17 N HA 0.074 4.815 4.740 0.002 0.000 0.252 17 N C 0.936 176.437 175.510 -0.016 0.000 1.241 17 N CA 1.637 54.693 53.050 0.010 0.000 0.861 17 N CB 0.938 39.441 38.487 0.027 0.000 1.075 17 N HN 0.911 nan 8.380 nan 0.000 0.461 18 G N 0.812 109.589 108.800 -0.037 0.000 2.212 18 G HA2 -0.334 3.627 3.960 0.002 0.000 0.266 18 G HA3 -0.334 3.627 3.960 0.002 0.000 0.266 18 G C 0.247 175.109 174.900 -0.064 0.000 0.978 18 G CA 0.858 45.932 45.100 -0.044 0.000 0.632 18 G HN 0.678 nan 8.290 nan 0.000 0.537 19 K N 0.944 121.295 120.400 -0.082 0.000 2.206 19 K HA 0.622 4.943 4.320 0.002 0.000 0.264 19 K C 0.527 177.044 176.600 -0.139 0.000 0.967 19 K CA -0.087 56.151 56.287 -0.081 0.000 0.844 19 K CB 1.172 33.644 32.500 -0.047 0.000 1.099 19 K HN 0.096 nan 8.250 nan 0.000 0.441 20 S N 3.092 118.721 115.700 -0.118 0.000 2.560 20 S HA 0.119 4.590 4.470 0.002 0.000 0.284 20 S C -0.395 174.145 174.600 -0.099 0.000 1.327 20 S CA -0.141 57.971 58.200 -0.147 0.000 1.055 20 S CB 0.151 63.295 63.200 -0.094 0.000 0.868 20 S HN 0.801 nan 8.310 nan 0.000 0.506 21 N N 1.360 119.979 118.700 -0.136 0.000 3.449 21 N HA 0.479 5.220 4.740 0.002 0.000 0.312 21 N C -2.118 173.465 175.510 0.122 0.000 1.582 21 N CA -0.521 52.594 53.050 0.109 0.000 0.850 21 N CB 0.675 39.190 38.487 0.047 0.000 1.822 21 N HN 0.494 nan 8.380 nan 0.000 0.577 22 F N 0.877 120.986 119.950 0.266 0.000 2.547 22 F HA 0.503 5.031 4.527 0.002 0.000 0.316 22 F C -0.156 175.514 175.800 -0.217 0.000 1.121 22 F CA -0.726 57.335 58.000 0.102 0.000 0.911 22 F CB 1.650 40.654 39.000 0.006 0.000 1.179 22 F HN 0.239 nan 8.300 nan 0.000 0.443 23 L N 4.623 125.513 121.223 -0.554 0.000 2.289 23 L HA 0.555 4.896 4.340 0.002 0.000 0.285 23 L C -0.947 175.627 176.870 -0.493 0.000 1.049 23 L CA -0.154 54.069 54.840 -1.028 0.000 0.804 23 L CB 0.603 41.650 42.059 -1.686 0.000 1.195 23 L HN 0.459 nan 8.230 nan 0.000 0.428 24 N N 3.460 121.817 118.700 -0.572 0.000 2.321 24 N HA 0.413 5.155 4.740 0.002 0.000 0.299 24 N C -1.543 173.731 175.510 -0.394 0.000 1.048 24 N CA -0.314 52.438 53.050 -0.495 0.000 0.836 24 N CB 1.847 39.735 38.487 -0.999 0.000 1.269 24 N HN 0.655 nan 8.380 nan 0.000 0.486 25 c N 3.716 122.272 118.600 -0.073 0.000 2.344 25 c HA 0.444 5.016 4.570 0.002 0.000 0.326 25 c C -1.037 173.224 174.090 0.285 0.000 1.201 25 c CA -0.756 55.621 56.329 0.079 0.000 1.410 25 c CB -1.186 41.350 42.510 0.043 0.000 2.070 25 c HN 0.680 nan 8.230 nan 0.000 0.445 26 Y N 6.883 127.329 120.300 0.244 0.000 2.385 26 Y HA 0.567 5.118 4.550 0.002 0.000 0.341 26 Y C -0.078 175.992 175.900 0.283 0.000 0.965 26 Y CA -0.617 57.676 58.100 0.322 0.000 1.180 26 Y CB 1.147 39.862 38.460 0.425 0.000 1.139 26 Y HN 0.671 nan 8.280 nan 0.000 0.502 27 V N 3.769 123.657 119.914 -0.043 0.000 2.435 27 V HA 0.931 5.052 4.120 0.002 0.000 0.290 27 V C -0.455 175.641 176.094 0.003 0.000 1.030 27 V CA -0.209 62.073 62.300 -0.030 0.000 0.881 27 V CB 0.795 32.589 31.823 -0.049 0.000 0.983 27 V HN 0.828 nan 8.190 nan 0.000 0.445 28 S N 1.933 117.665 115.700 0.053 0.000 2.638 28 S HA 0.851 5.322 4.470 0.002 0.000 0.274 28 S C 0.618 175.324 174.600 0.176 0.000 1.157 28 S CA -0.019 58.224 58.200 0.071 0.000 0.826 28 S CB 1.223 64.292 63.200 -0.218 0.000 1.139 28 S HN 2.629 nan 8.310 nan 0.000 0.474 29 G N 0.329 109.166 108.800 0.061 0.000 2.153 29 G HA2 -0.188 3.773 3.960 0.002 0.000 0.252 29 G HA3 -0.188 3.773 3.960 0.002 0.000 0.252 29 G C -0.230 174.731 174.900 0.101 0.000 0.994 29 G CA 0.632 45.768 45.100 0.061 0.000 0.698 29 G HN 1.646 nan 8.290 nan 0.000 0.521 30 F N -1.264 118.726 119.950 0.066 0.000 2.440 30 F HA 0.907 5.435 4.527 0.002 0.000 0.328 30 F C 0.027 175.984 175.800 0.262 0.000 1.070 30 F CA -1.878 56.134 58.000 0.020 0.000 1.011 30 F CB 1.321 40.138 39.000 -0.305 0.000 1.226 30 F HN 0.192 nan 8.300 nan 0.000 0.491 31 H N 1.155 120.482 119.070 0.428 0.000 3.137 31 H HA 0.339 4.897 4.556 0.003 0.000 0.336 31 H C -2.934 172.695 175.328 0.501 0.000 1.055 31 H CA -1.588 54.739 56.048 0.466 0.000 1.349 31 H CB 2.608 32.492 29.762 0.202 0.000 1.939 31 H HN 0.525 nan 8.280 nan 0.000 0.487 32 P HA 0.033 nan 4.420 nan 0.000 0.277 32 P C 0.457 177.934 177.300 0.295 0.000 1.276 32 P CA -0.207 63.085 63.100 0.320 0.000 0.788 32 P CB 1.033 32.851 31.700 0.197 0.000 1.114 33 S N -2.268 113.319 115.700 -0.190 0.000 2.453 33 S HA -0.080 4.392 4.470 0.002 0.000 0.231 33 S C 0.706 175.310 174.600 0.007 0.000 1.005 33 S CA 0.445 58.369 58.200 -0.460 0.000 0.949 33 S CB -0.982 61.464 63.200 -1.257 0.000 0.774 33 S HN 0.412 nan 8.310 nan 0.000 0.510 34 D N 1.285 121.689 120.400 0.006 0.000 2.382 34 D HA 0.434 5.075 4.640 0.002 0.000 0.259 34 D C -0.673 175.652 176.300 0.041 0.000 1.224 34 D CA 0.314 54.308 54.000 -0.009 0.000 0.894 34 D CB 0.115 40.888 40.800 -0.044 0.000 1.127 34 D HN 0.443 nan 8.370 nan 0.000 0.487 35 I N 2.100 122.654 120.570 -0.027 0.000 2.827 35 I HA 0.279 4.450 4.170 0.002 0.000 0.298 35 I C -1.374 174.656 176.117 -0.144 0.000 1.235 35 I CA -0.798 60.440 61.300 -0.104 0.000 1.021 35 I CB 2.008 39.762 38.000 -0.411 0.000 1.259 35 I HN 0.248 nan 8.210 nan 0.000 0.427 36 E N 6.235 126.332 120.200 -0.172 0.000 2.165 36 E HA 0.620 4.972 4.350 0.002 0.000 0.266 36 E C -2.050 174.375 176.600 -0.291 0.000 0.889 36 E CA -0.572 55.717 56.400 -0.185 0.000 0.756 36 E CB 1.907 31.534 29.700 -0.122 0.000 1.131 36 E HN 0.401 nan 8.360 nan 0.000 0.411 37 V N 4.801 124.454 119.914 -0.435 0.000 2.569 37 V HA 0.364 4.486 4.120 0.002 0.000 0.301 37 V C -0.842 174.971 176.094 -0.470 0.000 1.044 37 V CA -0.914 61.017 62.300 -0.615 0.000 0.874 37 V CB 1.940 32.979 31.823 -1.306 0.000 1.002 37 V HN 0.732 nan 8.190 nan 0.000 0.424 38 D N 4.052 124.286 120.400 -0.276 0.000 2.481 38 D HA 0.595 5.236 4.640 0.002 0.000 0.244 38 D C -0.738 175.495 176.300 -0.111 0.000 1.057 38 D CA -0.337 53.571 54.000 -0.154 0.000 0.848 38 D CB 3.020 43.763 40.800 -0.095 0.000 1.388 38 D HN 0.307 nan 8.370 nan 0.000 0.475 39 L N 1.789 122.975 121.223 -0.061 0.000 2.307 39 L HA 0.480 4.822 4.340 0.002 0.000 0.282 39 L C -0.229 176.647 176.870 0.009 0.000 1.051 39 L CA -0.664 54.160 54.840 -0.027 0.000 0.804 39 L CB 1.062 43.099 42.059 -0.036 0.000 1.197 39 L HN 0.123 nan 8.230 nan 0.000 0.431 40 L N 3.648 124.894 121.223 0.038 0.000 2.346 40 L HA 0.538 4.879 4.340 0.002 0.000 0.276 40 L C -0.345 176.549 176.870 0.041 0.000 1.006 40 L CA -0.619 54.238 54.840 0.029 0.000 0.817 40 L CB 2.018 44.082 42.059 0.008 0.000 1.272 40 L HN 0.521 nan 8.230 nan 0.000 0.421 41 K N 3.525 123.909 120.400 -0.027 0.000 2.358 41 K HA 0.278 4.600 4.320 0.002 0.000 0.260 41 K C -0.360 176.135 176.600 -0.175 0.000 0.956 41 K CA -0.508 55.651 56.287 -0.214 0.000 0.834 41 K CB 0.762 33.203 32.500 -0.098 0.000 1.102 41 K HN 0.637 nan 8.250 nan 0.000 0.431 42 N N 3.278 121.843 118.700 -0.225 0.000 2.714 42 N HA -0.229 4.513 4.740 0.002 0.000 0.252 42 N C 0.540 176.010 175.510 -0.066 0.000 1.014 42 N CA 1.469 54.446 53.050 -0.121 0.000 0.735 42 N CB -1.225 37.202 38.487 -0.100 0.000 0.924 42 N HN 1.116 nan 8.380 nan 0.000 0.540 43 G N -1.474 107.295 108.800 -0.052 0.000 2.184 43 G HA2 -0.323 3.638 3.960 0.002 0.000 0.264 43 G HA3 -0.323 3.638 3.960 0.002 0.000 0.264 43 G C -0.209 174.677 174.900 -0.024 0.000 0.975 43 G CA 0.673 45.756 45.100 -0.028 0.000 0.642 43 G HN 0.455 nan 8.290 nan 0.000 0.536 44 E N 0.220 120.403 120.200 -0.028 0.000 2.179 44 E HA 0.414 4.766 4.350 0.002 0.000 0.275 44 E C 0.506 177.100 176.600 -0.009 0.000 0.945 44 E CA -0.961 55.428 56.400 -0.018 0.000 0.792 44 E CB 1.238 30.928 29.700 -0.017 0.000 1.125 44 E HN 0.395 nan 8.360 nan 0.000 0.397 45 R N 2.652 123.147 120.500 -0.008 0.000 2.502 45 R HA 0.068 4.409 4.340 0.002 0.000 0.292 45 R C 0.029 176.333 176.300 0.007 0.000 0.998 45 R CA 0.061 56.158 56.100 -0.005 0.000 1.056 45 R CB 0.086 30.379 30.300 -0.011 0.000 0.939 45 R HN 0.454 nan 8.270 nan 0.000 0.411 46 I N 5.162 125.741 120.570 0.016 0.000 2.416 46 I HA -0.023 4.148 4.170 0.002 0.000 0.288 46 I C 1.118 177.244 176.117 0.015 0.000 1.051 46 I CA -0.191 61.125 61.300 0.027 0.000 1.375 46 I CB 1.522 39.548 38.000 0.043 0.000 1.407 46 I HN 0.712 nan 8.210 nan 0.000 0.516 47 E N 4.809 125.018 120.200 0.014 0.000 2.047 47 E HA -0.114 4.237 4.350 0.002 0.000 0.191 47 E C 0.234 176.839 176.600 0.008 0.000 0.987 47 E CA 1.236 57.642 56.400 0.010 0.000 0.799 47 E CB -0.140 29.566 29.700 0.009 0.000 0.752 47 E HN 0.404 nan 8.360 nan 0.000 0.449 48 K N 1.246 121.648 120.400 0.004 0.000 2.229 48 K HA 0.333 4.655 4.320 0.002 0.000 0.247 48 K C -1.391 175.195 176.600 -0.024 0.000 1.117 48 K CA -0.265 56.018 56.287 -0.007 0.000 1.036 48 K CB 0.990 33.487 32.500 -0.005 0.000 1.654 48 K HN -0.070 nan 8.250 nan 0.000 0.405 49 V N 3.504 123.405 119.914 -0.022 0.000 2.495 49 V HA 0.223 4.344 4.120 0.002 0.000 0.298 49 V C 0.041 176.077 176.094 -0.096 0.000 1.031 49 V CA -0.900 61.374 62.300 -0.043 0.000 0.871 49 V CB 1.627 33.475 31.823 0.042 0.000 0.988 49 V HN 0.604 nan 8.190 nan 0.000 0.432 50 E N 4.705 124.701 120.200 -0.341 0.000 2.232 50 E HA 0.656 5.007 4.350 0.002 0.000 0.264 50 E C -1.203 175.030 176.600 -0.612 0.000 0.973 50 E CA -0.739 55.357 56.400 -0.507 0.000 0.849 50 E CB 2.602 31.897 29.700 -0.675 0.000 1.198 50 E HN 0.868 nan 8.360 nan 0.000 0.407 51 H N -1.568 117.213 119.070 -0.483 0.000 2.985 51 H HA 0.364 4.922 4.556 0.003 0.000 0.360 51 H C -0.667 174.585 175.328 -0.127 0.000 1.221 51 H CA -0.859 54.903 56.048 -0.476 0.000 1.121 51 H CB 1.178 30.267 29.762 -1.122 0.000 1.854 51 H HN 0.603 nan 8.280 nan 0.000 0.551 52 S N 0.737 116.496 115.700 0.099 0.000 2.624 52 S HA 0.080 4.552 4.470 0.002 0.000 0.263 52 S C -0.215 174.440 174.600 0.091 0.000 1.287 52 S CA -0.734 57.535 58.200 0.114 0.000 0.990 52 S CB 0.494 63.805 63.200 0.185 0.000 0.950 52 S HN 0.573 nan 8.310 nan 0.000 0.561 53 D N 1.080 121.512 120.400 0.054 0.000 2.390 53 D HA 0.173 4.815 4.640 0.002 0.000 0.249 53 D C 0.130 176.453 176.300 0.038 0.000 1.144 53 D CA -0.289 53.737 54.000 0.043 0.000 0.880 53 D CB 0.420 41.230 40.800 0.015 0.000 1.182 53 D HN 0.508 nan 8.370 nan 0.000 0.451 54 L N 2.318 123.567 121.223 0.045 0.000 2.640 54 L HA -0.004 4.337 4.340 0.002 0.000 0.280 54 L C 0.265 177.114 176.870 -0.035 0.000 1.229 54 L CA 1.127 55.974 54.840 0.011 0.000 0.919 54 L CB 0.063 42.120 42.059 -0.003 0.000 1.168 54 L HN 0.297 nan 8.230 nan 0.000 0.496 55 S N 3.625 119.191 115.700 -0.223 0.000 2.794 55 S HA 0.905 5.376 4.470 0.002 0.000 0.299 55 S C -1.147 173.181 174.600 -0.453 0.000 1.179 55 S CA -0.335 57.621 58.200 -0.407 0.000 0.838 55 S CB 0.941 63.795 63.200 -0.578 0.000 1.206 55 S HN 0.580 nan 8.310 nan 0.000 0.523 56 F N -0.921 118.826 119.950 -0.338 0.000 2.711 56 F HA 0.832 5.361 4.527 0.003 0.000 0.313 56 F C -0.401 175.436 175.800 0.062 0.000 1.141 56 F CA -0.913 56.968 58.000 -0.198 0.000 0.941 56 F CB 0.828 39.618 39.000 -0.350 0.000 1.349 56 F HN 0.393 nan 8.300 nan 0.000 0.464 57 S N 0.317 116.202 115.700 0.308 0.000 2.758 57 S HA 0.316 4.787 4.470 0.002 0.000 0.292 57 S C 0.986 175.582 174.600 -0.007 0.000 1.131 57 S CA -0.639 57.651 58.200 0.152 0.000 0.997 57 S CB 1.535 64.804 63.200 0.114 0.000 1.111 57 S HN 0.836 nan 8.310 nan 0.000 0.552 58 K N 1.075 121.405 120.400 -0.118 0.000 2.089 58 K HA -0.217 4.104 4.320 0.002 0.000 0.210 58 K C 0.891 177.222 176.600 -0.448 0.000 1.048 58 K CA 2.115 58.238 56.287 -0.275 0.000 0.926 58 K CB -0.366 32.028 32.500 -0.176 0.000 0.714 58 K HN 0.690 nan 8.250 nan 0.000 0.448 59 D N -1.910 118.336 120.400 -0.256 0.000 2.336 59 D HA -0.130 4.512 4.640 0.002 0.000 0.229 59 D C -0.131 176.102 176.300 -0.111 0.000 1.061 59 D CA 0.254 54.134 54.000 -0.200 0.000 0.875 59 D CB -0.577 40.192 40.800 -0.053 0.000 0.904 59 D HN 0.562 nan 8.370 nan 0.000 0.525 60 W N -0.090 121.168 121.300 -0.070 0.000 1.440 60 W HA -0.288 4.372 4.660 0.001 0.000 0.242 60 W C 0.389 176.660 176.519 -0.413 0.000 0.991 60 W CA 0.457 57.629 57.345 -0.289 0.000 0.407 60 W CB -2.363 26.895 29.460 -0.337 0.000 1.999 60 W HN 0.195 nan 8.180 nan 0.000 1.219 61 S N 0.963 116.624 115.700 -0.065 0.000 2.564 61 S HA 0.544 5.016 4.470 0.002 0.000 0.278 61 S C -0.202 174.198 174.600 -0.332 0.000 1.333 61 S CA -0.490 57.614 58.200 -0.159 0.000 1.048 61 S CB 0.715 63.901 63.200 -0.024 0.000 0.900 61 S HN 0.072 nan 8.310 nan 0.000 0.505 62 F N 1.841 121.530 119.950 -0.435 0.000 2.370 62 F HA 0.580 5.109 4.527 0.003 0.000 0.324 62 F C 0.245 175.648 175.800 -0.663 0.000 1.116 62 F CA -0.660 56.961 58.000 -0.632 0.000 1.123 62 F CB 0.839 39.254 39.000 -0.976 0.000 1.238 62 F HN 0.761 nan 8.300 nan 0.000 0.536 63 Y N -0.544 119.718 120.300 -0.064 0.000 2.562 63 Y HA 0.848 5.399 4.550 0.002 0.000 0.345 63 Y C -1.997 174.043 175.900 0.233 0.000 1.045 63 Y CA -1.901 56.224 58.100 0.042 0.000 1.028 63 Y CB 1.239 39.716 38.460 0.029 0.000 1.297 63 Y HN 0.468 nan 8.280 nan 0.000 0.463 64 L N 3.456 124.963 121.223 0.473 0.000 2.472 64 L HA 0.490 4.832 4.340 0.002 0.000 0.260 64 L C -1.710 175.448 176.870 0.480 0.000 0.963 64 L CA -0.998 54.090 54.840 0.414 0.000 0.829 64 L CB 2.601 44.890 42.059 0.383 0.000 1.348 64 L HN 0.753 nan 8.230 nan 0.000 0.408 65 L N 2.514 124.008 121.223 0.451 0.000 2.287 65 L HA 0.541 4.882 4.340 0.002 0.000 0.287 65 L C -1.364 175.707 176.870 0.336 0.000 1.022 65 L CA 0.083 55.209 54.840 0.478 0.000 0.814 65 L CB 0.899 43.194 42.059 0.394 0.000 1.217 65 L HN 0.274 nan 8.230 nan 0.000 0.420 66 Y N 5.560 126.034 120.300 0.290 0.000 2.342 66 Y HA 0.608 5.160 4.550 0.002 0.000 0.334 66 Y C -0.624 175.386 175.900 0.184 0.000 1.067 66 Y CA -0.075 58.131 58.100 0.177 0.000 1.128 66 Y CB 1.347 39.842 38.460 0.058 0.000 1.200 66 Y HN 0.601 nan 8.280 nan 0.000 0.464 67 Y N -0.828 119.542 120.300 0.117 0.000 2.581 67 Y HA 0.746 5.298 4.550 0.002 0.000 0.337 67 Y C -1.035 174.919 175.900 0.091 0.000 1.108 67 Y CA -1.154 56.975 58.100 0.049 0.000 1.033 67 Y CB 1.856 40.337 38.460 0.035 0.000 1.318 67 Y HN 0.484 nan 8.280 nan 0.000 0.459 68 T N 1.387 116.032 114.554 0.151 0.000 2.956 68 T HA 0.256 4.608 4.350 0.002 0.000 0.312 68 T C -1.566 173.096 174.700 -0.063 0.000 1.151 68 T CA -0.630 61.493 62.100 0.039 0.000 1.024 68 T CB 1.628 70.458 68.868 -0.063 0.000 1.140 68 T HN 0.861 nan 8.240 nan 0.000 0.473 69 E N 2.926 122.963 120.200 -0.272 0.000 2.344 69 E HA 0.493 4.844 4.350 0.002 0.000 0.270 69 E C -0.777 175.712 176.600 -0.186 0.000 1.021 69 E CA -0.328 55.653 56.400 -0.698 0.000 0.887 69 E CB 0.337 29.625 29.700 -0.688 0.000 0.997 69 E HN 0.422 nan 8.360 nan 0.000 0.429 70 F N 0.658 120.349 119.950 -0.432 0.000 2.662 70 F HA 0.539 5.068 4.527 0.003 0.000 0.312 70 F C -1.367 174.300 175.800 -0.222 0.000 1.113 70 F CA -1.376 56.452 58.000 -0.287 0.000 0.951 70 F CB 1.325 40.091 39.000 -0.391 0.000 1.344 70 F HN 0.111 nan 8.300 nan 0.000 0.462 71 T N 4.148 118.454 114.554 -0.413 0.000 2.864 71 T HA 0.454 4.805 4.350 0.002 0.000 0.310 71 T C -2.819 171.605 174.700 -0.460 0.000 1.040 71 T CA -1.121 60.696 62.100 -0.472 0.000 0.977 71 T CB 1.188 69.941 68.868 -0.192 0.000 0.976 71 T HN 0.441 nan 8.240 nan 0.000 0.459 72 P HA 0.253 nan 4.420 nan 0.000 0.269 72 P C -0.258 177.058 177.300 0.027 0.000 1.209 72 P CA -0.143 62.840 63.100 -0.195 0.000 0.776 72 P CB 0.637 32.300 31.700 -0.062 0.000 0.876 73 T N -2.543 112.116 114.554 0.175 0.000 2.901 73 T HA 0.264 4.615 4.350 0.002 0.000 0.293 73 T C 1.001 175.782 174.700 0.135 0.000 1.084 73 T CA -0.707 61.464 62.100 0.118 0.000 1.008 73 T CB 1.872 70.799 68.868 0.097 0.000 1.170 73 T HN 0.371 nan 8.240 nan 0.000 0.509 74 E N 0.411 120.659 120.200 0.081 0.000 2.070 74 E HA -0.184 4.167 4.350 0.002 0.000 0.197 74 E C 1.837 178.476 176.600 0.065 0.000 1.004 74 E CA 1.268 57.705 56.400 0.061 0.000 0.805 74 E CB 0.024 29.745 29.700 0.036 0.000 0.744 74 E HN 0.493 nan 8.360 nan 0.000 0.451 75 K N 0.866 121.301 120.400 0.060 0.000 2.001 75 K HA -0.110 4.212 4.320 0.002 0.000 0.214 75 K C 0.306 176.936 176.600 0.050 0.000 1.050 75 K CA 0.998 57.312 56.287 0.045 0.000 0.934 75 K CB -0.540 31.980 32.500 0.035 0.000 0.718 75 K HN 0.230 nan 8.250 nan 0.000 0.443 76 D N 1.996 122.447 120.400 0.084 0.000 2.389 76 D HA 0.050 4.691 4.640 0.002 0.000 0.247 76 D C -0.307 176.001 176.300 0.013 0.000 1.128 76 D CA 0.455 54.459 54.000 0.007 0.000 0.884 76 D CB 0.761 41.574 40.800 0.022 0.000 1.194 76 D HN 0.076 nan 8.370 nan 0.000 0.441 77 E N 1.151 121.262 120.200 -0.147 0.000 2.151 77 E HA 0.320 4.671 4.350 0.002 0.000 0.275 77 E C -0.895 175.582 176.600 -0.205 0.000 0.936 77 E CA -0.578 55.800 56.400 -0.038 0.000 0.777 77 E CB 1.198 30.892 29.700 -0.010 0.000 1.108 77 E HN 0.317 nan 8.360 nan 0.000 0.401 78 Y N 1.015 121.478 120.300 0.273 0.000 2.487 78 Y HA 0.752 5.303 4.550 0.002 0.000 0.337 78 Y C 0.146 176.154 175.900 0.181 0.000 1.076 78 Y CA -0.758 57.469 58.100 0.213 0.000 1.115 78 Y CB 2.125 40.713 38.460 0.212 0.000 1.235 78 Y HN 0.573 nan 8.280 nan 0.000 0.468 79 A N 0.633 123.599 122.820 0.243 0.000 2.609 79 A HA 0.683 5.004 4.320 0.002 0.000 0.291 79 A C -1.867 175.764 177.584 0.077 0.000 1.096 79 A CA -0.742 51.383 52.037 0.148 0.000 0.684 79 A CB 1.151 20.206 19.000 0.091 0.000 1.282 79 A HN 0.838 nan 8.150 nan 0.000 0.412 80 c N 1.054 119.683 118.600 0.048 0.000 2.455 80 c HA 0.854 5.425 4.570 0.002 0.000 0.320 80 c C -0.262 173.812 174.090 -0.027 0.000 1.226 80 c CA -0.509 55.814 56.329 -0.009 0.000 1.569 80 c CB 0.823 43.327 42.510 -0.011 0.000 2.200 80 c HN 0.889 nan 8.230 nan 0.000 0.491 81 R N 4.822 125.282 120.500 -0.067 0.000 2.393 81 R HA 0.734 5.076 4.340 0.002 0.000 0.315 81 R C -1.801 174.426 176.300 -0.121 0.000 0.952 81 R CA -0.279 55.779 56.100 -0.071 0.000 0.842 81 R CB 1.524 31.790 30.300 -0.058 0.000 1.163 81 R HN 0.670 nan 8.270 nan 0.000 0.450 82 V N 4.498 124.347 119.914 -0.108 0.000 2.540 82 V HA 0.394 4.515 4.120 0.002 0.000 0.302 82 V C -0.269 175.767 176.094 -0.097 0.000 1.035 82 V CA -0.870 61.343 62.300 -0.145 0.000 0.873 82 V CB 1.762 33.490 31.823 -0.157 0.000 0.992 82 V HN 0.812 nan 8.190 nan 0.000 0.428 83 N N 2.065 120.705 118.700 -0.100 0.000 2.314 83 N HA 0.565 5.306 4.740 0.002 0.000 0.304 83 N C -1.461 174.045 175.510 -0.006 0.000 1.073 83 N CA -0.592 52.429 53.050 -0.048 0.000 0.822 83 N CB 1.351 39.807 38.487 -0.052 0.000 1.280 83 N HN 0.878 nan 8.380 nan 0.000 0.489 84 H N 1.403 120.414 119.070 -0.097 0.000 3.064 84 H HA 0.057 4.614 4.556 0.002 0.000 0.352 84 H C 0.940 176.250 175.328 -0.029 0.000 1.260 84 H CA -0.574 55.425 56.048 -0.082 0.000 1.160 84 H CB 1.586 31.291 29.762 -0.095 0.000 1.879 84 H HN 0.408 nan 8.280 nan 0.000 0.544 85 V N 1.629 121.256 119.914 -0.477 0.000 2.439 85 V HA -0.243 3.879 4.120 0.002 0.000 0.253 85 V C 1.779 177.822 176.094 -0.084 0.000 1.074 85 V CA 2.624 64.767 62.300 -0.261 0.000 1.076 85 V CB -1.530 30.127 31.823 -0.277 0.000 0.664 85 V HN 0.813 nan 8.190 nan 0.000 0.461 86 T N -2.101 112.482 114.554 0.048 0.000 3.113 86 T HA 0.313 4.664 4.350 0.002 0.000 0.256 86 T C 0.519 175.286 174.700 0.112 0.000 1.131 86 T CA 0.119 62.310 62.100 0.152 0.000 1.074 86 T CB -0.564 68.486 68.868 0.302 0.000 0.944 86 T HN 0.495 nan 8.240 nan 0.000 0.516 87 L N 2.177 123.453 121.223 0.089 0.000 2.309 87 L HA 0.417 4.758 4.340 0.002 0.000 0.282 87 L C 1.668 178.555 176.870 0.027 0.000 1.036 87 L CA -0.715 54.158 54.840 0.056 0.000 0.806 87 L CB 1.771 43.861 42.059 0.052 0.000 1.220 87 L HN 0.172 nan 8.230 nan 0.000 0.429 88 S N 1.580 117.294 115.700 0.022 0.000 2.406 88 S HA -0.078 4.394 4.470 0.002 0.000 0.228 88 S C 0.449 175.052 174.600 0.006 0.000 1.020 88 S CA 0.299 58.507 58.200 0.012 0.000 0.965 88 S CB -0.131 63.077 63.200 0.013 0.000 0.798 88 S HN 0.747 nan 8.310 nan 0.000 0.488 89 Q N -0.145 119.659 119.800 0.006 0.000 2.456 89 Q HA 0.664 5.005 4.340 0.002 0.000 0.284 89 Q C -3.446 172.553 176.000 -0.002 0.000 1.061 89 Q CA -2.761 53.042 55.803 0.000 0.000 0.799 89 Q CB 0.662 29.400 28.738 0.001 0.000 1.445 89 Q HN -0.060 nan 8.270 nan 0.000 0.411 90 P HA 0.008 nan 4.420 nan 0.000 0.265 90 P C -1.183 176.110 177.300 -0.012 0.000 1.187 90 P CA 0.050 63.139 63.100 -0.018 0.000 0.766 90 P CB 0.457 32.142 31.700 -0.026 0.000 0.820 91 K N 2.785 123.175 120.400 -0.016 0.000 2.185 91 K HA 0.504 4.825 4.320 0.002 0.000 0.269 91 K C -0.659 175.935 176.600 -0.010 0.000 0.987 91 K CA -0.524 55.758 56.287 -0.007 0.000 0.865 91 K CB 0.474 32.971 32.500 -0.006 0.000 1.090 91 K HN 0.384 nan 8.250 nan 0.000 0.450 92 I N 4.023 124.595 120.570 0.004 0.000 2.389 92 I HA 0.272 4.443 4.170 0.002 0.000 0.288 92 I C -0.929 175.208 176.117 0.032 0.000 0.999 92 I CA -1.067 60.240 61.300 0.012 0.000 1.129 92 I CB 1.947 39.954 38.000 0.012 0.000 1.288 92 I HN 0.186 nan 8.210 nan 0.000 0.444 93 V N 6.382 126.324 119.914 0.047 0.000 2.407 93 V HA 0.388 4.510 4.120 0.002 0.000 0.291 93 V C -0.069 176.092 176.094 0.111 0.000 1.018 93 V CA -0.972 61.374 62.300 0.076 0.000 0.842 93 V CB 1.560 33.433 31.823 0.084 0.000 0.996 93 V HN 0.537 nan 8.190 nan 0.000 0.426 94 K N 2.573 123.046 120.400 0.120 0.000 2.218 94 K HA 0.210 4.532 4.320 0.002 0.000 0.276 94 K C -0.429 176.322 176.600 0.251 0.000 1.022 94 K CA -0.520 55.867 56.287 0.166 0.000 0.946 94 K CB 1.197 33.769 32.500 0.118 0.000 1.000 94 K HN 0.706 nan 8.250 nan 0.000 0.468 95 W N 3.717 125.084 121.300 0.111 0.000 2.381 95 W HA -0.002 4.659 4.660 0.002 0.000 0.321 95 W C -0.313 176.282 176.519 0.126 0.000 1.407 95 W CA -0.046 57.375 57.345 0.127 0.000 1.274 95 W CB 0.196 29.746 29.460 0.151 0.000 1.310 95 W HN 0.407 nan 8.180 nan 0.000 0.551 96 D N 6.277 126.602 120.400 -0.125 0.000 2.472 96 D HA 0.105 4.747 4.640 0.002 0.000 0.234 96 D C 1.428 177.441 176.300 -0.479 0.000 1.088 96 D CA -0.372 53.468 54.000 -0.266 0.000 0.882 96 D CB 0.713 41.472 40.800 -0.069 0.000 1.037 96 D HN 0.638 nan 8.370 nan 0.000 0.520 97 R N 2.969 122.978 120.500 -0.818 0.000 2.189 97 R HA -0.070 4.271 4.340 0.002 0.000 0.218 97 R C 0.327 176.483 176.300 -0.240 0.000 1.074 97 R CA 0.713 56.398 56.100 -0.692 0.000 0.991 97 R CB 0.047 29.800 30.300 -0.911 0.000 0.883 97 R HN 0.277 nan 8.270 nan 0.000 0.457 98 D N 1.088 121.371 120.400 -0.195 0.000 2.219 98 D HA -0.050 4.591 4.640 0.002 0.000 0.205 98 D C 0.954 177.226 176.300 -0.046 0.000 0.970 98 D CA 0.639 54.582 54.000 -0.095 0.000 0.851 98 D CB -0.012 40.739 40.800 -0.082 0.000 0.943 98 D HN 0.268 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.578 119.600 -0.037 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 99 M CB 0.000 32.608 32.600 0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411