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 3gsr_1_B 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 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.619 32.600 0.032 0.000 1.302 1 I N 0.814 121.378 120.570 -0.009 0.000 2.588 1 I HA 0.449 4.628 4.170 0.014 0.000 0.283 1 I C -0.696 175.466 176.117 0.074 0.000 1.119 1 I CA 0.189 61.485 61.300 -0.006 0.000 1.419 1 I CB 0.632 38.574 38.000 -0.096 0.000 1.394 1 I HN 0.687 nan 8.210 nan 0.000 0.562 2 Q N 5.816 125.678 119.800 0.103 0.000 2.274 2 Q HA 0.551 4.899 4.340 0.014 0.000 0.268 2 Q C -1.247 174.871 176.000 0.196 0.000 1.015 2 Q CA -0.772 55.142 55.803 0.185 0.000 0.775 2 Q CB 2.486 31.311 28.738 0.144 0.000 1.256 2 Q HN 0.678 nan 8.270 nan 0.000 0.442 3 R N 0.965 121.636 120.500 0.284 0.000 2.534 3 R HA 0.442 4.791 4.340 0.014 0.000 0.301 3 R C -0.614 175.828 176.300 0.238 0.000 0.961 3 R CA -0.540 55.697 56.100 0.228 0.000 0.871 3 R CB 2.256 32.681 30.300 0.207 0.000 1.170 3 R HN 0.359 nan 8.270 nan 0.000 0.446 4 T N 4.013 118.661 114.554 0.157 0.000 2.889 4 T HA 0.326 4.684 4.350 0.014 0.000 0.291 4 T C -2.197 172.532 174.700 0.049 0.000 0.995 4 T CA -1.826 60.332 62.100 0.096 0.000 1.092 4 T CB 0.814 69.740 68.868 0.096 0.000 0.954 4 T HN 0.327 nan 8.240 nan 0.000 0.506 5 P HA 0.267 nan 4.420 nan 0.000 0.275 5 P C -0.773 176.544 177.300 0.027 0.000 1.227 5 P CA -0.395 62.710 63.100 0.008 0.000 0.781 5 P CB 0.668 32.224 31.700 -0.242 0.000 0.906 6 K N 2.489 122.930 120.400 0.068 0.000 2.144 6 K HA 0.524 4.853 4.320 0.014 0.000 0.270 6 K C -0.041 176.586 176.600 0.044 0.000 1.005 6 K CA -0.547 55.773 56.287 0.054 0.000 0.932 6 K CB 0.617 33.155 32.500 0.065 0.000 1.021 6 K HN 0.441 nan 8.250 nan 0.000 0.462 7 I N 2.276 122.884 120.570 0.064 0.000 2.499 7 I HA 0.183 4.361 4.170 0.014 0.000 0.288 7 I C -0.693 175.520 176.117 0.160 0.000 1.048 7 I CA -0.621 60.733 61.300 0.090 0.000 1.062 7 I CB 2.013 40.044 38.000 0.053 0.000 1.238 7 I HN 0.398 nan 8.210 nan 0.000 0.426 8 Q N 5.058 125.018 119.800 0.267 0.000 2.353 8 Q HA 0.697 5.045 4.340 0.014 0.000 0.268 8 Q C -1.341 174.935 176.000 0.460 0.000 1.045 8 Q CA -0.915 55.098 55.803 0.350 0.000 0.811 8 Q CB 3.522 32.468 28.738 0.347 0.000 1.305 8 Q HN 0.384 nan 8.270 nan 0.000 0.447 9 V N 3.518 123.684 119.914 0.420 0.000 2.448 9 V HA 0.636 4.765 4.120 0.014 0.000 0.295 9 V C -1.094 175.314 176.094 0.523 0.000 1.025 9 V CA -0.668 61.830 62.300 0.329 0.000 0.859 9 V CB 0.590 32.556 31.823 0.239 0.000 0.988 9 V HN 0.771 nan 8.190 nan 0.000 0.431 10 Y N 1.501 121.900 120.300 0.167 0.000 2.741 10 Y HA 0.726 5.281 4.550 0.010 0.000 0.339 10 Y C -0.386 175.524 175.900 0.016 0.000 1.226 10 Y CA -1.239 57.014 58.100 0.256 0.000 1.072 10 Y CB 0.865 39.452 38.460 0.211 0.000 1.331 10 Y HN 0.567 nan 8.280 nan 0.000 0.453 11 S N 1.068 116.928 115.700 0.265 0.000 2.617 11 S HA 0.449 4.928 4.470 0.014 0.000 0.283 11 S C 0.778 175.478 174.600 0.167 0.000 1.189 11 S CA -0.459 57.801 58.200 0.100 0.000 1.036 11 S CB 2.160 65.532 63.200 0.288 0.000 1.014 11 S HN 1.035 nan 8.310 nan 0.000 0.522 12 R N 0.741 121.272 120.500 0.051 0.000 2.073 12 R HA -0.037 4.311 4.340 0.014 0.000 0.234 12 R C -0.082 176.082 176.300 -0.227 0.000 1.134 12 R CA 1.282 57.308 56.100 -0.124 0.000 0.952 12 R CB -0.293 29.846 30.300 -0.267 0.000 0.850 12 R HN 0.857 nan 8.270 nan 0.000 0.433 13 H N -0.645 118.532 119.070 0.178 0.000 2.616 13 H HA 0.357 4.923 4.556 0.017 0.000 0.353 13 H C -2.352 173.073 175.328 0.162 0.000 1.170 13 H CA -2.490 53.644 56.048 0.142 0.000 1.212 13 H CB 1.280 31.111 29.762 0.116 0.000 1.653 13 H HN 0.059 nan 8.280 nan 0.000 0.537 14 P HA -0.005 nan 4.420 nan 0.000 0.261 14 P C -0.977 176.447 177.300 0.206 0.000 1.173 14 P CA 0.238 63.459 63.100 0.203 0.000 0.760 14 P CB 0.319 32.104 31.700 0.141 0.000 0.783 15 A N 3.843 126.810 122.820 0.245 0.000 2.354 15 A HA 0.322 4.651 4.320 0.014 0.000 0.281 15 A C 0.055 177.731 177.584 0.153 0.000 1.174 15 A CA -0.094 52.103 52.037 0.267 0.000 0.828 15 A CB 0.017 19.337 19.000 0.532 0.000 1.099 15 A HN 0.535 nan 8.150 nan 0.000 0.516 16 E N 2.341 122.592 120.200 0.085 0.000 2.263 16 E HA 0.179 4.537 4.350 0.014 0.000 0.268 16 E C -1.018 175.587 176.600 0.007 0.000 0.884 16 E CA -1.050 55.377 56.400 0.043 0.000 0.766 16 E CB 1.397 31.111 29.700 0.024 0.000 1.196 16 E HN 0.728 nan 8.360 nan 0.000 0.416 17 N N 1.011 119.723 118.700 0.021 0.000 2.412 17 N HA 0.022 4.771 4.740 0.014 0.000 0.254 17 N C 1.065 176.562 175.510 -0.021 0.000 1.232 17 N CA 1.511 54.565 53.050 0.007 0.000 0.880 17 N CB 0.916 39.420 38.487 0.028 0.000 1.076 17 N HN 0.925 nan 8.380 nan 0.000 0.458 18 G N 1.150 109.925 108.800 -0.042 0.000 2.184 18 G HA2 -0.314 3.655 3.960 0.014 0.000 0.264 18 G HA3 -0.314 3.655 3.960 0.014 0.000 0.264 18 G C -0.125 174.732 174.900 -0.070 0.000 0.975 18 G CA 0.281 45.353 45.100 -0.047 0.000 0.642 18 G HN 0.567 nan 8.290 nan 0.000 0.536 19 K N 1.001 121.344 120.400 -0.094 0.000 2.339 19 K HA 0.545 4.873 4.320 0.014 0.000 0.264 19 K C 0.315 176.816 176.600 -0.164 0.000 0.986 19 K CA -0.274 55.953 56.287 -0.101 0.000 0.866 19 K CB 1.804 34.264 32.500 -0.066 0.000 1.103 19 K HN 0.132 nan 8.250 nan 0.000 0.441 20 S N 2.693 118.298 115.700 -0.159 0.000 2.561 20 S HA -0.022 4.457 4.470 0.014 0.000 0.294 20 S C -0.064 174.417 174.600 -0.198 0.000 1.294 20 S CA 0.271 58.345 58.200 -0.210 0.000 1.055 20 S CB 0.070 63.172 63.200 -0.163 0.000 0.819 20 S HN 0.697 nan 8.310 nan 0.000 0.503 21 N N 1.361 119.891 118.700 -0.284 0.000 3.364 21 N HA 0.471 5.220 4.740 0.014 0.000 0.294 21 N C -2.115 173.314 175.510 -0.135 0.000 1.562 21 N CA -0.548 52.460 53.050 -0.071 0.000 0.862 21 N CB 0.659 39.077 38.487 -0.115 0.000 1.691 21 N HN 0.490 nan 8.380 nan 0.000 0.572 22 F N 0.847 120.940 119.950 0.238 0.000 2.529 22 F HA 0.508 5.059 4.527 0.040 0.000 0.320 22 F C -0.102 175.667 175.800 -0.053 0.000 1.118 22 F CA -0.773 57.317 58.000 0.149 0.000 0.915 22 F CB 1.673 40.693 39.000 0.033 0.000 1.161 22 F HN 0.226 nan 8.300 nan 0.000 0.445 23 L N 4.703 125.751 121.223 -0.291 0.000 2.275 23 L HA 0.532 4.881 4.340 0.014 0.000 0.288 23 L C -0.899 175.727 176.870 -0.406 0.000 1.046 23 L CA -0.176 54.169 54.840 -0.824 0.000 0.805 23 L CB 0.421 41.550 42.059 -1.549 0.000 1.193 23 L HN 0.456 nan 8.230 nan 0.000 0.426 24 N N 3.653 122.052 118.700 -0.501 0.000 2.362 24 N HA 0.394 5.142 4.740 0.014 0.000 0.298 24 N C -1.453 173.844 175.510 -0.355 0.000 1.048 24 N CA -0.319 52.463 53.050 -0.447 0.000 0.858 24 N CB 1.866 39.796 38.487 -0.927 0.000 1.218 24 N HN 0.620 nan 8.380 nan 0.000 0.488 25 c N 3.728 122.297 118.600 -0.051 0.000 2.321 25 c HA 0.398 4.976 4.570 0.014 0.000 0.323 25 c C -0.940 173.327 174.090 0.294 0.000 1.191 25 c CA -0.756 55.628 56.329 0.092 0.000 1.455 25 c CB -1.365 41.174 42.510 0.047 0.000 2.083 25 c HN 0.658 nan 8.230 nan 0.000 0.442 26 Y N 6.590 127.035 120.300 0.242 0.000 2.367 26 Y HA 0.573 5.122 4.550 -0.001 0.000 0.342 26 Y C -0.070 175.997 175.900 0.278 0.000 0.979 26 Y CA -0.538 57.753 58.100 0.319 0.000 1.161 26 Y CB 1.158 39.869 38.460 0.418 0.000 1.155 26 Y HN 0.637 nan 8.280 nan 0.000 0.503 27 V N 3.788 123.676 119.914 -0.044 0.000 2.448 27 V HA 0.929 5.057 4.120 0.014 0.000 0.295 27 V C -0.516 175.589 176.094 0.019 0.000 1.025 27 V CA -0.270 62.016 62.300 -0.023 0.000 0.859 27 V CB 0.823 32.633 31.823 -0.021 0.000 0.988 27 V HN 0.833 nan 8.190 nan 0.000 0.431 28 S N 1.976 117.710 115.700 0.056 0.000 2.671 28 S HA 0.866 5.344 4.470 0.014 0.000 0.277 28 S C 0.708 175.426 174.600 0.196 0.000 1.165 28 S CA -0.054 58.192 58.200 0.075 0.000 0.822 28 S CB 1.198 64.275 63.200 -0.205 0.000 1.150 28 S HN 2.624 nan 8.310 nan 0.000 0.479 29 G N 0.294 109.141 108.800 0.078 0.000 2.179 29 G HA2 -0.201 3.768 3.960 0.014 0.000 0.257 29 G HA3 -0.201 3.768 3.960 0.014 0.000 0.257 29 G C -0.221 174.762 174.900 0.138 0.000 1.010 29 G CA 0.775 45.925 45.100 0.082 0.000 0.736 29 G HN 1.604 nan 8.290 nan 0.000 0.513 30 F N -1.049 118.955 119.950 0.090 0.000 2.483 30 F HA 0.915 5.445 4.527 0.005 0.000 0.329 30 F C 0.030 176.003 175.800 0.289 0.000 1.064 30 F CA -1.917 56.111 58.000 0.047 0.000 0.986 30 F CB 1.547 40.387 39.000 -0.267 0.000 1.218 30 F HN 0.179 nan 8.300 nan 0.000 0.484 31 H N 1.359 120.692 119.070 0.439 0.000 3.123 31 H HA 0.319 4.885 4.556 0.017 0.000 0.346 31 H C -3.052 172.576 175.328 0.499 0.000 1.138 31 H CA -1.467 54.866 56.048 0.476 0.000 1.273 31 H CB 3.117 33.026 29.762 0.245 0.000 1.926 31 H HN 0.492 nan 8.280 nan 0.000 0.524 32 P HA 0.026 nan 4.420 nan 0.000 0.286 32 P C 0.687 178.104 177.300 0.196 0.000 1.293 32 P CA -0.057 63.161 63.100 0.197 0.000 0.770 32 P CB 0.888 32.677 31.700 0.149 0.000 1.206 33 S N -2.302 113.255 115.700 -0.237 0.000 2.461 33 S HA -0.034 4.444 4.470 0.014 0.000 0.228 33 S C 0.521 175.090 174.600 -0.051 0.000 1.005 33 S CA 0.306 58.211 58.200 -0.491 0.000 0.942 33 S CB -0.892 61.540 63.200 -1.279 0.000 0.776 33 S HN 0.319 nan 8.310 nan 0.000 0.514 34 D N 1.634 122.014 120.400 -0.033 0.000 2.450 34 D HA 0.461 5.109 4.640 0.014 0.000 0.247 34 D C -0.487 175.830 176.300 0.029 0.000 1.162 34 D CA 0.505 54.488 54.000 -0.028 0.000 0.879 34 D CB 0.802 41.566 40.800 -0.059 0.000 1.163 34 D HN 0.418 nan 8.370 nan 0.000 0.472 35 I N 0.839 121.386 120.570 -0.039 0.000 2.841 35 I HA 0.151 4.330 4.170 0.014 0.000 0.298 35 I C -1.257 174.775 176.117 -0.142 0.000 1.304 35 I CA -0.648 60.585 61.300 -0.111 0.000 1.019 35 I CB 2.240 40.011 38.000 -0.382 0.000 1.282 35 I HN 0.110 nan 8.210 nan 0.000 0.432 36 E N 5.882 125.982 120.200 -0.167 0.000 2.145 36 E HA 0.606 4.965 4.350 0.014 0.000 0.270 36 E C -1.861 174.562 176.600 -0.296 0.000 0.906 36 E CA -0.608 55.681 56.400 -0.184 0.000 0.761 36 E CB 1.886 31.513 29.700 -0.122 0.000 1.116 36 E HN 0.396 nan 8.360 nan 0.000 0.408 37 V N 4.966 124.607 119.914 -0.456 0.000 2.577 37 V HA 0.352 4.480 4.120 0.014 0.000 0.303 37 V C -0.688 175.119 176.094 -0.478 0.000 1.042 37 V CA -0.890 61.025 62.300 -0.642 0.000 0.872 37 V CB 1.938 32.939 31.823 -1.370 0.000 0.998 37 V HN 0.685 nan 8.190 nan 0.000 0.423 38 D N 4.167 124.400 120.400 -0.278 0.000 2.481 38 D HA 0.567 5.216 4.640 0.014 0.000 0.244 38 D C -0.731 175.503 176.300 -0.110 0.000 1.057 38 D CA -0.356 53.552 54.000 -0.153 0.000 0.848 38 D CB 3.065 43.809 40.800 -0.094 0.000 1.388 38 D HN 0.300 nan 8.370 nan 0.000 0.475 39 L N 1.856 123.043 121.223 -0.060 0.000 2.289 39 L HA 0.445 4.794 4.340 0.014 0.000 0.285 39 L C -0.251 176.620 176.870 0.001 0.000 1.049 39 L CA -0.627 54.194 54.840 -0.032 0.000 0.804 39 L CB 0.931 42.966 42.059 -0.040 0.000 1.195 39 L HN 0.123 nan 8.230 nan 0.000 0.428 40 L N 3.933 125.170 121.223 0.024 0.000 2.329 40 L HA 0.527 4.875 4.340 0.014 0.000 0.279 40 L C -0.268 176.613 176.870 0.019 0.000 1.014 40 L CA -0.608 54.242 54.840 0.017 0.000 0.814 40 L CB 1.870 43.928 42.059 -0.001 0.000 1.257 40 L HN 0.508 nan 8.230 nan 0.000 0.424 41 K N 3.624 123.993 120.400 -0.052 0.000 2.367 41 K HA 0.265 4.594 4.320 0.014 0.000 0.263 41 K C -0.266 176.213 176.600 -0.201 0.000 1.000 41 K CA -0.453 55.679 56.287 -0.258 0.000 0.891 41 K CB 0.567 32.978 32.500 -0.148 0.000 1.117 41 K HN 0.650 nan 8.250 nan 0.000 0.443 42 N N 3.314 121.871 118.700 -0.237 0.000 2.721 42 N HA -0.231 4.518 4.740 0.014 0.000 0.249 42 N C 0.539 176.007 175.510 -0.069 0.000 1.072 42 N CA 1.450 54.424 53.050 -0.127 0.000 0.710 42 N CB -1.192 37.229 38.487 -0.109 0.000 0.993 42 N HN 1.105 nan 8.380 nan 0.000 0.547 43 G N -1.016 107.749 108.800 -0.057 0.000 2.199 43 G HA2 -0.314 3.654 3.960 0.014 0.000 0.254 43 G HA3 -0.314 3.654 3.960 0.014 0.000 0.254 43 G C -0.209 174.675 174.900 -0.028 0.000 0.982 43 G CA 0.575 45.656 45.100 -0.032 0.000 0.632 43 G HN 0.560 nan 8.290 nan 0.000 0.529 44 E N 0.473 120.653 120.200 -0.034 0.000 2.197 44 E HA 0.448 4.806 4.350 0.014 0.000 0.281 44 E C 0.491 177.082 176.600 -0.016 0.000 0.995 44 E CA -0.893 55.493 56.400 -0.023 0.000 0.808 44 E CB 1.300 30.988 29.700 -0.021 0.000 1.093 44 E HN 0.322 nan 8.360 nan 0.000 0.394 45 R N 3.423 123.916 120.500 -0.012 0.000 2.484 45 R HA 0.058 4.407 4.340 0.014 0.000 0.293 45 R C -0.390 175.912 176.300 0.003 0.000 1.023 45 R CA -0.024 56.071 56.100 -0.009 0.000 1.037 45 R CB 0.197 30.489 30.300 -0.013 0.000 0.951 45 R HN 0.511 nan 8.270 nan 0.000 0.418 46 I N 4.663 125.240 120.570 0.012 0.000 2.441 46 I HA -0.023 4.156 4.170 0.014 0.000 0.287 46 I C 1.236 177.363 176.117 0.016 0.000 1.049 46 I CA 0.193 61.508 61.300 0.024 0.000 1.381 46 I CB 1.472 39.496 38.000 0.040 0.000 1.409 46 I HN 0.743 nan 8.210 nan 0.000 0.523 47 E N 4.064 124.274 120.200 0.016 0.000 2.122 47 E HA -0.033 4.326 4.350 0.014 0.000 0.190 47 E C 0.337 176.943 176.600 0.010 0.000 0.977 47 E CA 0.773 57.181 56.400 0.012 0.000 0.820 47 E CB 0.229 29.936 29.700 0.011 0.000 0.770 47 E HN 0.414 nan 8.360 nan 0.000 0.462 48 K N 1.648 122.054 120.400 0.009 0.000 2.222 48 K HA 0.213 4.542 4.320 0.014 0.000 0.243 48 K C -1.333 175.256 176.600 -0.017 0.000 1.160 48 K CA -0.206 56.081 56.287 -0.001 0.000 1.090 48 K CB 0.915 33.419 32.500 0.007 0.000 1.694 48 K HN -0.133 nan 8.250 nan 0.000 0.361 49 V N 2.446 122.345 119.914 -0.025 0.000 2.448 49 V HA 0.247 4.376 4.120 0.014 0.000 0.295 49 V C -0.068 175.945 176.094 -0.136 0.000 1.025 49 V CA -0.900 61.367 62.300 -0.054 0.000 0.859 49 V CB 1.693 33.539 31.823 0.037 0.000 0.988 49 V HN 0.546 nan 8.190 nan 0.000 0.431 50 E N 2.990 122.945 120.200 -0.409 0.000 2.232 50 E HA 0.725 5.084 4.350 0.014 0.000 0.264 50 E C -1.177 175.002 176.600 -0.703 0.000 0.973 50 E CA -0.797 55.244 56.400 -0.599 0.000 0.849 50 E CB 1.998 31.240 29.700 -0.762 0.000 1.198 50 E HN 0.966 nan 8.360 nan 0.000 0.407 51 H N -2.392 116.358 119.070 -0.532 0.000 2.980 51 H HA 0.430 4.997 4.556 0.019 0.000 0.367 51 H C -0.739 174.502 175.328 -0.145 0.000 1.206 51 H CA -1.079 54.663 56.048 -0.509 0.000 1.126 51 H CB 0.873 29.941 29.762 -1.157 0.000 1.838 51 H HN 0.440 nan 8.280 nan 0.000 0.552 52 S N 0.755 116.536 115.700 0.137 0.000 2.596 52 S HA 0.100 4.579 4.470 0.014 0.000 0.260 52 S C -0.267 174.414 174.600 0.135 0.000 1.336 52 S CA -0.688 57.596 58.200 0.140 0.000 0.993 52 S CB 0.372 63.678 63.200 0.177 0.000 0.923 52 S HN 0.686 nan 8.310 nan 0.000 0.567 53 D N 0.962 121.406 120.400 0.072 0.000 2.351 53 D HA 0.184 4.833 4.640 0.014 0.000 0.251 53 D C 0.103 176.422 176.300 0.033 0.000 1.137 53 D CA -0.311 53.725 54.000 0.059 0.000 0.879 53 D CB 0.639 41.454 40.800 0.025 0.000 1.181 53 D HN 0.499 nan 8.370 nan 0.000 0.448 54 L N 2.372 123.619 121.223 0.040 0.000 2.601 54 L HA -0.018 4.331 4.340 0.014 0.000 0.277 54 L C 0.260 177.118 176.870 -0.019 0.000 1.219 54 L CA 1.136 55.982 54.840 0.009 0.000 0.915 54 L CB 0.143 42.209 42.059 0.012 0.000 1.160 54 L HN 0.265 nan 8.230 nan 0.000 0.494 55 S N 3.621 119.199 115.700 -0.204 0.000 2.794 55 S HA 0.895 5.374 4.470 0.014 0.000 0.299 55 S C -1.189 173.205 174.600 -0.343 0.000 1.179 55 S CA -0.434 57.552 58.200 -0.356 0.000 0.838 55 S CB 0.945 63.818 63.200 -0.545 0.000 1.206 55 S HN 0.526 nan 8.310 nan 0.000 0.523 56 F N 0.105 119.912 119.950 -0.237 0.000 2.668 56 F HA 0.775 5.316 4.527 0.023 0.000 0.309 56 F C -0.136 175.738 175.800 0.123 0.000 1.117 56 F CA -0.938 56.998 58.000 -0.107 0.000 0.951 56 F CB 0.825 39.650 39.000 -0.292 0.000 1.323 56 F HN 0.533 nan 8.300 nan 0.000 0.451 57 S N 0.553 116.442 115.700 0.314 0.000 2.686 57 S HA 0.367 4.846 4.470 0.014 0.000 0.270 57 S C 0.871 175.461 174.600 -0.016 0.000 1.194 57 S CA -0.716 57.559 58.200 0.125 0.000 0.990 57 S CB 1.310 64.552 63.200 0.071 0.000 1.029 57 S HN 0.769 nan 8.310 nan 0.000 0.560 58 K N 0.962 121.278 120.400 -0.140 0.000 2.089 58 K HA -0.181 4.147 4.320 0.014 0.000 0.210 58 K C 1.250 177.548 176.600 -0.503 0.000 1.048 58 K CA 2.085 58.185 56.287 -0.313 0.000 0.926 58 K CB -0.773 31.602 32.500 -0.208 0.000 0.714 58 K HN 0.899 nan 8.250 nan 0.000 0.448 59 D N -1.896 118.339 120.400 -0.275 0.000 2.352 59 D HA -0.147 4.501 4.640 0.014 0.000 0.232 59 D C 0.099 176.352 176.300 -0.078 0.000 1.055 59 D CA 0.104 53.986 54.000 -0.196 0.000 0.891 59 D CB -0.536 40.232 40.800 -0.053 0.000 0.897 59 D HN 0.375 nan 8.370 nan 0.000 0.529 60 W N -0.073 121.199 121.300 -0.047 0.000 1.828 60 W HA -0.289 4.377 4.660 0.010 0.000 0.253 60 W C 0.403 176.722 176.519 -0.332 0.000 1.019 60 W CA 0.437 57.643 57.345 -0.231 0.000 0.447 60 W CB -2.473 26.801 29.460 -0.309 0.000 2.033 60 W HN 0.209 nan 8.180 nan 0.000 1.268 61 S N 0.689 116.384 115.700 -0.008 0.000 2.576 61 S HA 0.574 5.053 4.470 0.014 0.000 0.276 61 S C -0.175 174.295 174.600 -0.216 0.000 1.339 61 S CA -0.579 57.567 58.200 -0.089 0.000 1.039 61 S CB 0.816 64.023 63.200 0.012 0.000 0.902 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.839 121.590 119.950 -0.333 0.000 2.370 62 F HA 0.557 5.087 4.527 0.006 0.000 0.324 62 F C 0.249 175.699 175.800 -0.582 0.000 1.116 62 F CA -0.589 57.077 58.000 -0.556 0.000 1.123 62 F CB 0.816 39.231 39.000 -0.975 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.308 119.957 120.300 -0.059 0.000 2.534 63 Y HA 0.841 5.391 4.550 -0.001 0.000 0.345 63 Y C -2.007 174.025 175.900 0.221 0.000 1.031 63 Y CA -1.758 56.366 58.100 0.039 0.000 1.022 63 Y CB 1.226 39.699 38.460 0.021 0.000 1.292 63 Y HN 0.464 nan 8.280 nan 0.000 0.459 64 L N 3.536 125.016 121.223 0.430 0.000 2.466 64 L HA 0.518 4.866 4.340 0.014 0.000 0.258 64 L C -1.690 175.466 176.870 0.477 0.000 0.973 64 L CA -1.065 54.004 54.840 0.381 0.000 0.826 64 L CB 2.626 44.900 42.059 0.358 0.000 1.372 64 L HN 0.749 nan 8.230 nan 0.000 0.409 65 L N 2.167 123.653 121.223 0.437 0.000 2.313 65 L HA 0.524 4.873 4.340 0.014 0.000 0.283 65 L C -1.356 175.715 176.870 0.335 0.000 1.013 65 L CA 0.106 55.231 54.840 0.474 0.000 0.816 65 L CB 0.984 43.283 42.059 0.399 0.000 1.236 65 L HN 0.289 nan 8.230 nan 0.000 0.419 66 Y N 5.295 125.755 120.300 0.266 0.000 2.361 66 Y HA 0.604 5.186 4.550 0.054 0.000 0.332 66 Y C -0.693 175.307 175.900 0.167 0.000 1.101 66 Y CA -0.234 57.963 58.100 0.161 0.000 1.137 66 Y CB 1.520 40.011 38.460 0.052 0.000 1.207 66 Y HN 0.613 nan 8.280 nan 0.000 0.463 67 Y N -0.750 119.618 120.300 0.114 0.000 2.581 67 Y HA 0.752 5.281 4.550 -0.036 0.000 0.337 67 Y C -1.066 174.882 175.900 0.079 0.000 1.108 67 Y CA -1.128 56.995 58.100 0.039 0.000 1.033 67 Y CB 1.879 40.340 38.460 0.001 0.000 1.318 67 Y HN 0.504 nan 8.280 nan 0.000 0.459 68 T N 1.273 115.937 114.554 0.182 0.000 2.923 68 T HA 0.283 4.641 4.350 0.014 0.000 0.311 68 T C -1.469 173.314 174.700 0.137 0.000 1.183 68 T CA -0.649 61.524 62.100 0.122 0.000 1.020 68 T CB 1.622 70.483 68.868 -0.011 0.000 1.165 68 T HN 0.834 nan 8.240 nan 0.000 0.482 69 E N 2.146 122.365 120.200 0.032 0.000 2.376 69 E HA 0.452 4.810 4.350 0.014 0.000 0.266 69 E C -0.740 175.833 176.600 -0.044 0.000 1.009 69 E CA 0.101 56.327 56.400 -0.290 0.000 0.902 69 E CB 0.328 29.856 29.700 -0.286 0.000 0.972 69 E HN 0.405 nan 8.360 nan 0.000 0.439 70 F N -0.098 119.625 119.950 -0.379 0.000 2.668 70 F HA 0.485 5.020 4.527 0.013 0.000 0.309 70 F C -1.248 174.406 175.800 -0.244 0.000 1.117 70 F CA -1.254 56.574 58.000 -0.288 0.000 0.951 70 F CB 1.259 40.001 39.000 -0.430 0.000 1.323 70 F HN 0.062 nan 8.300 nan 0.000 0.451 71 T N 3.895 118.223 114.554 -0.377 0.000 2.842 71 T HA 0.489 4.848 4.350 0.014 0.000 0.308 71 T C -2.802 171.661 174.700 -0.395 0.000 1.041 71 T CA -1.149 60.693 62.100 -0.430 0.000 0.964 71 T CB 1.083 69.841 68.868 -0.183 0.000 0.972 71 T HN 0.362 nan 8.240 nan 0.000 0.460 72 P HA 0.233 nan 4.420 nan 0.000 0.266 72 P C -0.032 177.286 177.300 0.031 0.000 1.195 72 P CA -0.151 62.849 63.100 -0.167 0.000 0.768 72 P CB 0.452 32.098 31.700 -0.089 0.000 0.838 73 T N -2.184 112.471 114.554 0.169 0.000 2.887 73 T HA 0.286 4.645 4.350 0.014 0.000 0.292 73 T C 0.868 175.654 174.700 0.144 0.000 1.087 73 T CA -0.698 61.474 62.100 0.120 0.000 1.009 73 T CB 1.634 70.563 68.868 0.102 0.000 1.203 73 T HN 0.267 nan 8.240 nan 0.000 0.518 74 E N 0.816 121.071 120.200 0.091 0.000 2.085 74 E HA -0.194 4.164 4.350 0.014 0.000 0.194 74 E C 1.721 178.371 176.600 0.084 0.000 0.994 74 E CA 1.773 58.219 56.400 0.077 0.000 0.801 74 E CB -0.019 29.709 29.700 0.046 0.000 0.743 74 E HN 0.818 nan 8.360 nan 0.000 0.453 75 K N -0.255 120.192 120.400 0.078 0.000 2.323 75 K HA 0.070 4.399 4.320 0.014 0.000 0.197 75 K C 0.312 176.949 176.600 0.062 0.000 1.043 75 K CA 0.124 56.446 56.287 0.058 0.000 0.997 75 K CB 0.274 32.796 32.500 0.037 0.000 0.807 75 K HN -0.182 nan 8.250 nan 0.000 0.497 76 D N 2.859 123.318 120.400 0.098 0.000 2.390 76 D HA 0.078 4.727 4.640 0.014 0.000 0.249 76 D C -0.415 175.914 176.300 0.049 0.000 1.144 76 D CA 0.330 54.348 54.000 0.029 0.000 0.880 76 D CB 1.014 41.849 40.800 0.058 0.000 1.182 76 D HN 0.171 nan 8.370 nan 0.000 0.451 77 E N 2.122 122.262 120.200 -0.100 0.000 2.191 77 E HA 0.319 4.678 4.350 0.014 0.000 0.278 77 E C -0.615 175.891 176.600 -0.157 0.000 0.972 77 E CA -0.579 55.825 56.400 0.007 0.000 0.804 77 E CB 1.278 30.988 29.700 0.017 0.000 1.110 77 E HN 0.345 nan 8.360 nan 0.000 0.394 78 Y N 0.087 120.544 120.300 0.260 0.000 2.485 78 Y HA 0.666 5.227 4.550 0.017 0.000 0.345 78 Y C 0.184 176.180 175.900 0.159 0.000 0.998 78 Y CA -0.738 57.464 58.100 0.170 0.000 1.059 78 Y CB 2.308 40.822 38.460 0.090 0.000 1.234 78 Y HN 0.632 nan 8.280 nan 0.000 0.461 79 A N 0.562 123.513 122.820 0.219 0.000 2.599 79 A HA 0.687 5.015 4.320 0.014 0.000 0.290 79 A C -1.901 175.723 177.584 0.066 0.000 1.101 79 A CA -0.749 51.372 52.037 0.141 0.000 0.674 79 A CB 1.135 20.190 19.000 0.092 0.000 1.277 79 A HN 0.841 nan 8.150 nan 0.000 0.419 80 c N 0.684 119.311 118.600 0.044 0.000 2.408 80 c HA 0.834 5.413 4.570 0.014 0.000 0.321 80 c C -0.088 173.986 174.090 -0.027 0.000 1.245 80 c CA -0.476 55.847 56.329 -0.010 0.000 1.523 80 c CB 0.477 42.982 42.510 -0.007 0.000 2.178 80 c HN 0.901 nan 8.230 nan 0.000 0.488 81 R N 4.724 125.186 120.500 -0.064 0.000 2.343 81 R HA 0.748 5.096 4.340 0.014 0.000 0.320 81 R C -1.600 174.628 176.300 -0.121 0.000 0.956 81 R CA -0.317 55.741 56.100 -0.071 0.000 0.836 81 R CB 1.285 31.550 30.300 -0.058 0.000 1.151 81 R HN 0.677 nan 8.270 nan 0.000 0.450 82 V N 4.629 124.477 119.914 -0.109 0.000 2.487 82 V HA 0.374 4.503 4.120 0.014 0.000 0.298 82 V C -0.541 175.490 176.094 -0.105 0.000 1.028 82 V CA -0.939 61.272 62.300 -0.149 0.000 0.860 82 V CB 1.702 33.430 31.823 -0.159 0.000 0.991 82 V HN 0.723 nan 8.190 nan 0.000 0.427 83 N N 2.539 121.172 118.700 -0.111 0.000 2.269 83 N HA 0.539 5.287 4.740 0.014 0.000 0.304 83 N C -1.301 174.197 175.510 -0.021 0.000 1.072 83 N CA -0.416 52.598 53.050 -0.059 0.000 0.802 83 N CB 1.806 40.258 38.487 -0.058 0.000 1.348 83 N HN 0.914 nan 8.380 nan 0.000 0.484 84 H N 1.422 120.424 119.070 -0.113 0.000 3.037 84 H HA 0.160 4.724 4.556 0.014 0.000 0.355 84 H C 0.182 175.482 175.328 -0.047 0.000 1.263 84 H CA -0.512 55.473 56.048 -0.104 0.000 1.129 84 H CB 1.801 31.485 29.762 -0.129 0.000 1.861 84 H HN 0.263 nan 8.280 nan 0.000 0.546 85 V N 2.915 122.505 119.914 -0.540 0.000 2.453 85 V HA -0.248 3.880 4.120 0.014 0.000 0.252 85 V C 2.116 178.142 176.094 -0.114 0.000 1.068 85 V CA 3.149 65.272 62.300 -0.296 0.000 1.070 85 V CB -0.651 30.990 31.823 -0.302 0.000 0.664 85 V HN 0.916 nan 8.190 nan 0.000 0.461 86 T N -2.151 112.407 114.554 0.006 0.000 3.085 86 T HA 0.126 4.484 4.350 0.014 0.000 0.263 86 T C 0.589 175.347 174.700 0.096 0.000 1.127 86 T CA 0.318 62.500 62.100 0.137 0.000 1.103 86 T CB -0.384 68.665 68.868 0.302 0.000 0.921 86 T HN 0.382 nan 8.240 nan 0.000 0.510 87 L N 1.465 122.734 121.223 0.076 0.000 2.295 87 L HA 0.420 4.768 4.340 0.014 0.000 0.285 87 L C 1.181 178.060 176.870 0.016 0.000 1.035 87 L CA -0.718 54.148 54.840 0.045 0.000 0.806 87 L CB 1.813 43.897 42.059 0.041 0.000 1.214 87 L HN 0.021 nan 8.230 nan 0.000 0.426 88 S N 1.003 116.711 115.700 0.013 0.000 2.371 88 S HA 0.007 4.486 4.470 0.014 0.000 0.224 88 S C 0.506 175.104 174.600 -0.002 0.000 1.029 88 S CA 0.798 59.001 58.200 0.004 0.000 0.978 88 S CB 0.061 63.265 63.200 0.006 0.000 0.833 88 S HN 0.576 nan 8.310 nan 0.000 0.466 89 Q N 0.401 120.200 119.800 -0.001 0.000 2.413 89 Q HA 0.456 4.805 4.340 0.014 0.000 0.276 89 Q C -2.973 173.021 176.000 -0.009 0.000 1.099 89 Q CA -2.504 53.295 55.803 -0.006 0.000 0.814 89 Q CB 0.767 29.503 28.738 -0.004 0.000 1.379 89 Q HN 0.037 nan 8.270 nan 0.000 0.436 90 P HA 0.003 nan 4.420 nan 0.000 0.265 90 P C -0.662 176.627 177.300 -0.018 0.000 1.187 90 P CA 0.210 63.295 63.100 -0.025 0.000 0.766 90 P CB 0.505 32.185 31.700 -0.032 0.000 0.820 91 K N 3.223 123.610 120.400 -0.022 0.000 2.211 91 K HA 0.456 4.785 4.320 0.014 0.000 0.275 91 K C -0.759 175.832 176.600 -0.014 0.000 1.024 91 K CA -0.427 55.853 56.287 -0.012 0.000 0.887 91 K CB 0.311 32.806 32.500 -0.009 0.000 1.084 91 K HN 0.371 nan 8.250 nan 0.000 0.463 92 I N 4.623 125.192 120.570 -0.000 0.000 2.378 92 I HA 0.273 4.451 4.170 0.014 0.000 0.291 92 I C -0.875 175.259 176.117 0.029 0.000 0.992 92 I CA -1.180 60.126 61.300 0.009 0.000 1.154 92 I CB 1.956 39.962 38.000 0.009 0.000 1.315 92 I HN 0.285 nan 8.210 nan 0.000 0.448 93 V N 6.581 126.522 119.914 0.044 0.000 2.487 93 V HA 0.326 4.454 4.120 0.014 0.000 0.298 93 V C -0.014 176.145 176.094 0.107 0.000 1.028 93 V CA -0.921 61.423 62.300 0.074 0.000 0.860 93 V CB 1.795 33.669 31.823 0.085 0.000 0.991 93 V HN 0.636 nan 8.190 nan 0.000 0.427 94 K N 3.038 123.507 120.400 0.116 0.000 2.218 94 K HA 0.230 4.558 4.320 0.014 0.000 0.276 94 K C -0.643 176.100 176.600 0.240 0.000 1.022 94 K CA -0.457 55.925 56.287 0.159 0.000 0.946 94 K CB 1.187 33.754 32.500 0.110 0.000 1.000 94 K HN 0.667 nan 8.250 nan 0.000 0.468 95 W N 3.857 125.216 121.300 0.099 0.000 2.304 95 W HA 0.045 4.718 4.660 0.021 0.000 0.313 95 W C -0.518 176.074 176.519 0.121 0.000 1.323 95 W CA -0.153 57.261 57.345 0.115 0.000 1.223 95 W CB 0.413 29.948 29.460 0.125 0.000 1.237 95 W HN 0.412 nan 8.180 nan 0.000 0.535 96 D N 5.997 126.223 120.400 -0.290 0.000 2.461 96 D HA 0.131 4.779 4.640 0.014 0.000 0.240 96 D C 1.328 177.226 176.300 -0.670 0.000 1.094 96 D CA -0.449 53.315 54.000 -0.394 0.000 0.868 96 D CB 0.863 41.583 40.800 -0.133 0.000 1.062 96 D HN 0.661 nan 8.370 nan 0.000 0.530 97 R N 2.354 122.250 120.500 -1.007 0.000 2.236 97 R HA -0.009 4.339 4.340 0.014 0.000 0.208 97 R C 0.056 176.182 176.300 -0.290 0.000 1.036 97 R CA 0.584 56.207 56.100 -0.795 0.000 1.001 97 R CB 0.178 29.922 30.300 -0.926 0.000 0.896 97 R HN 0.118 nan 8.270 nan 0.000 0.464 98 D N 0.890 121.147 120.400 -0.237 0.000 2.317 98 D HA 0.034 4.683 4.640 0.014 0.000 0.211 98 D C 0.966 177.225 176.300 -0.067 0.000 0.966 98 D CA 0.504 54.434 54.000 -0.117 0.000 0.876 98 D CB -0.002 40.739 40.800 -0.098 0.000 0.927 98 D HN 0.234 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.560 119.600 -0.067 0.000 2.572 99 M HA 0.000 4.489 4.480 0.014 0.000 0.227 99 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 99 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411