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 3l3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.156 176.117 0.066 0.000 1.063 1 I CA 0.000 61.314 61.300 0.023 0.000 1.566 1 I CB 0.000 38.019 38.000 0.032 0.000 1.214 2 Q N 2.714 122.574 119.800 0.100 0.000 2.375 2 Q HA 0.635 4.975 4.340 0.001 0.000 0.271 2 Q C -1.147 174.956 176.000 0.172 0.000 1.074 2 Q CA -0.788 55.124 55.803 0.182 0.000 0.808 2 Q CB 2.909 31.762 28.738 0.193 0.000 1.327 2 Q HN 0.089 nan 8.270 nan 0.000 0.441 3 R N 0.881 121.518 120.500 0.228 0.000 2.670 3 R HA 0.479 4.819 4.340 0.001 0.000 0.289 3 R C -0.517 175.852 176.300 0.116 0.000 0.965 3 R CA -0.788 55.407 56.100 0.159 0.000 0.899 3 R CB 1.908 32.296 30.300 0.146 0.000 1.173 3 R HN 0.459 nan 8.270 nan 0.000 0.456 4 T N 3.430 118.018 114.554 0.057 0.000 2.889 4 T HA 0.303 4.654 4.350 0.001 0.000 0.291 4 T C -2.157 172.526 174.700 -0.028 0.000 0.995 4 T CA -1.784 60.299 62.100 -0.029 0.000 1.092 4 T CB 0.748 69.626 68.868 0.017 0.000 0.954 4 T HN 0.340 nan 8.240 nan 0.000 0.506 5 P HA 0.247 nan 4.420 nan 0.000 0.275 5 P C -0.881 176.429 177.300 0.017 0.000 1.227 5 P CA -0.344 62.747 63.100 -0.014 0.000 0.781 5 P CB 0.581 32.119 31.700 -0.270 0.000 0.906 6 K N 2.711 123.154 120.400 0.071 0.000 2.174 6 K HA 0.519 4.839 4.320 0.001 0.000 0.275 6 K C -0.011 176.619 176.600 0.051 0.000 1.015 6 K CA -0.492 55.828 56.287 0.055 0.000 0.933 6 K CB 0.627 33.166 32.500 0.065 0.000 1.025 6 K HN 0.427 nan 8.250 nan 0.000 0.463 7 I N 2.342 122.951 120.570 0.065 0.000 2.466 7 I HA 0.195 4.365 4.170 0.001 0.000 0.289 7 I C -0.660 175.551 176.117 0.156 0.000 1.026 7 I CA -0.628 60.728 61.300 0.093 0.000 1.078 7 I CB 1.873 39.906 38.000 0.055 0.000 1.249 7 I HN 0.386 nan 8.210 nan 0.000 0.429 8 Q N 5.463 125.417 119.800 0.257 0.000 2.321 8 Q HA 0.596 4.937 4.340 0.001 0.000 0.270 8 Q C -1.355 174.938 176.000 0.488 0.000 1.032 8 Q CA -0.836 55.171 55.803 0.341 0.000 0.784 8 Q CB 3.423 32.347 28.738 0.311 0.000 1.264 8 Q HN 0.423 nan 8.270 nan 0.000 0.448 9 V N 3.824 123.998 119.914 0.432 0.000 2.384 9 V HA 0.603 4.723 4.120 0.001 0.000 0.287 9 V C -0.904 175.553 176.094 0.605 0.000 1.020 9 V CA -0.695 61.837 62.300 0.387 0.000 0.850 9 V CB -0.057 31.950 31.823 0.307 0.000 0.987 9 V HN 0.732 nan 8.190 nan 0.000 0.436 10 Y N 1.733 122.177 120.300 0.239 0.000 2.713 10 Y HA 0.782 5.332 4.550 0.001 0.000 0.335 10 Y C -0.332 175.627 175.900 0.099 0.000 1.222 10 Y CA -1.326 56.962 58.100 0.314 0.000 1.061 10 Y CB 0.970 39.563 38.460 0.222 0.000 1.314 10 Y HN 0.549 nan 8.280 nan 0.000 0.453 11 S N 0.951 116.842 115.700 0.319 0.000 2.608 11 S HA 0.454 4.924 4.470 0.001 0.000 0.291 11 S C 0.739 175.449 174.600 0.183 0.000 1.146 11 S CA -0.609 57.687 58.200 0.161 0.000 1.043 11 S CB 2.198 65.608 63.200 0.349 0.000 1.037 11 S HN 1.016 nan 8.310 nan 0.000 0.520 12 R N 0.561 121.103 120.500 0.070 0.000 2.092 12 R HA -0.042 4.299 4.340 0.001 0.000 0.231 12 R C 0.150 176.299 176.300 -0.253 0.000 1.119 12 R CA 1.180 57.209 56.100 -0.119 0.000 0.970 12 R CB -0.126 30.031 30.300 -0.238 0.000 0.864 12 R HN 0.775 nan 8.270 nan 0.000 0.440 13 H N -0.746 118.427 119.070 0.172 0.000 2.737 13 H HA 0.353 4.909 4.556 0.000 0.000 0.358 13 H C -2.336 173.088 175.328 0.160 0.000 1.187 13 H CA -2.690 53.440 56.048 0.136 0.000 1.221 13 H CB 1.079 30.906 29.762 0.107 0.000 1.799 13 H HN -0.014 nan 8.280 nan 0.000 0.568 14 P HA 0.039 nan 4.420 nan 0.000 0.264 14 P C -0.633 176.795 177.300 0.213 0.000 1.193 14 P CA -0.020 63.203 63.100 0.205 0.000 0.763 14 P CB 0.255 32.040 31.700 0.141 0.000 0.810 15 A N 3.252 126.227 122.820 0.258 0.000 2.491 15 A HA 0.190 4.510 4.320 0.001 0.000 0.261 15 A C 0.285 177.965 177.584 0.160 0.000 1.101 15 A CA 0.293 52.499 52.037 0.281 0.000 0.772 15 A CB -0.411 18.885 19.000 0.493 0.000 1.043 15 A HN 0.592 nan 8.150 nan 0.000 0.501 16 E N 2.962 123.219 120.200 0.095 0.000 2.274 16 E HA 0.179 4.529 4.350 0.001 0.000 0.269 16 E C -1.114 175.494 176.600 0.014 0.000 0.891 16 E CA -0.834 55.595 56.400 0.049 0.000 0.784 16 E CB 0.806 30.522 29.700 0.027 0.000 1.225 16 E HN 0.735 nan 8.360 nan 0.000 0.412 17 N N 2.055 120.772 118.700 0.028 0.000 2.447 17 N HA 0.129 4.870 4.740 0.001 0.000 0.263 17 N C 0.878 176.381 175.510 -0.013 0.000 1.226 17 N CA 1.587 54.646 53.050 0.016 0.000 0.906 17 N CB 1.151 39.660 38.487 0.037 0.000 1.060 17 N HN 0.897 nan 8.380 nan 0.000 0.468 18 G N -0.825 107.953 108.800 -0.035 0.000 2.217 18 G HA2 -0.275 3.686 3.960 0.001 0.000 0.246 18 G HA3 -0.275 3.686 3.960 0.001 0.000 0.246 18 G C 0.307 175.166 174.900 -0.068 0.000 0.990 18 G CA 0.634 45.708 45.100 -0.043 0.000 0.627 18 G HN 0.894 nan 8.290 nan 0.000 0.522 19 K N 0.650 120.999 120.400 -0.086 0.000 2.172 19 K HA 0.849 5.169 4.320 0.001 0.000 0.276 19 K C 0.442 176.942 176.600 -0.166 0.000 1.013 19 K CA 0.498 56.724 56.287 -0.100 0.000 0.913 19 K CB 1.374 33.829 32.500 -0.075 0.000 1.055 19 K HN 1.228 nan 8.250 nan 0.000 0.461 20 S N 1.952 117.561 115.700 -0.151 0.000 2.549 20 S HA 0.326 4.797 4.470 0.001 0.000 0.279 20 S C -0.261 174.228 174.600 -0.184 0.000 1.321 20 S CA -0.405 57.676 58.200 -0.198 0.000 1.054 20 S CB -0.005 63.106 63.200 -0.148 0.000 0.899 20 S HN 0.800 nan 8.310 nan 0.000 0.497 21 N N 1.870 120.402 118.700 -0.279 0.000 2.972 21 N HA 0.474 5.214 4.740 0.001 0.000 0.262 21 N C -2.080 173.396 175.510 -0.056 0.000 1.478 21 N CA -0.584 52.418 53.050 -0.080 0.000 0.841 21 N CB 0.987 39.371 38.487 -0.171 0.000 1.512 21 N HN 0.513 nan 8.380 nan 0.000 0.548 22 F N 1.105 121.204 119.950 0.249 0.000 2.449 22 F HA 0.460 4.987 4.527 0.001 0.000 0.342 22 F C 0.104 175.910 175.800 0.011 0.000 1.127 22 F CA -0.769 57.337 58.000 0.176 0.000 0.975 22 F CB 1.464 40.493 39.000 0.048 0.000 1.146 22 F HN 0.222 nan 8.300 nan 0.000 0.444 23 L N 5.356 126.442 121.223 -0.228 0.000 2.290 23 L HA 0.459 4.799 4.340 0.001 0.000 0.284 23 L C -0.773 175.861 176.870 -0.393 0.000 1.078 23 L CA -0.014 54.337 54.840 -0.815 0.000 0.815 23 L CB 0.107 41.220 42.059 -1.577 0.000 1.162 23 L HN 0.454 nan 8.230 nan 0.000 0.435 24 N N 3.638 122.041 118.700 -0.496 0.000 2.361 24 N HA 0.424 5.165 4.740 0.001 0.000 0.302 24 N C -1.459 173.830 175.510 -0.370 0.000 1.074 24 N CA -0.348 52.430 53.050 -0.454 0.000 0.850 24 N CB 1.843 39.797 38.487 -0.889 0.000 1.228 24 N HN 0.612 nan 8.380 nan 0.000 0.491 25 c N 3.248 121.819 118.600 -0.047 0.000 2.344 25 c HA 0.436 5.006 4.570 0.001 0.000 0.326 25 c C -1.162 173.130 174.090 0.336 0.000 1.201 25 c CA -0.731 55.669 56.329 0.119 0.000 1.410 25 c CB -1.120 41.433 42.510 0.071 0.000 2.070 25 c HN 0.681 nan 8.230 nan 0.000 0.445 26 Y N 6.884 127.361 120.300 0.295 0.000 2.417 26 Y HA 0.564 5.114 4.550 0.001 0.000 0.336 26 Y C -0.050 176.033 175.900 0.304 0.000 0.961 26 Y CA -0.686 57.627 58.100 0.356 0.000 1.215 26 Y CB 1.114 39.842 38.460 0.447 0.000 1.120 26 Y HN 0.657 nan 8.280 nan 0.000 0.499 27 V N 3.691 123.629 119.914 0.040 0.000 2.427 27 V HA 0.914 5.034 4.120 0.001 0.000 0.286 27 V C -0.299 175.836 176.094 0.069 0.000 1.034 27 V CA -0.156 62.154 62.300 0.017 0.000 0.893 27 V CB 0.704 32.506 31.823 -0.035 0.000 0.982 27 V HN 0.816 nan 8.190 nan 0.000 0.452 28 S N 1.876 117.654 115.700 0.131 0.000 2.625 28 S HA 0.817 5.287 4.470 0.001 0.000 0.271 28 S C 0.584 175.321 174.600 0.229 0.000 1.161 28 S CA 0.052 58.326 58.200 0.123 0.000 0.820 28 S CB 1.194 64.274 63.200 -0.200 0.000 1.137 28 S HN 2.621 nan 8.310 nan 0.000 0.470 29 G N 0.370 109.226 108.800 0.093 0.000 2.168 29 G HA2 -0.187 3.773 3.960 0.001 0.000 0.257 29 G HA3 -0.187 3.773 3.960 0.001 0.000 0.257 29 G C -0.220 174.762 174.900 0.136 0.000 0.997 29 G CA 0.691 45.842 45.100 0.085 0.000 0.708 29 G HN 1.712 nan 8.290 nan 0.000 0.520 30 F N -0.853 119.154 119.950 0.095 0.000 2.470 30 F HA 0.900 5.427 4.527 0.000 0.000 0.329 30 F C -0.021 175.970 175.800 0.318 0.000 1.072 30 F CA -1.764 56.267 58.000 0.052 0.000 0.989 30 F CB 1.596 40.472 39.000 -0.207 0.000 1.193 30 F HN 0.166 nan 8.300 nan 0.000 0.481 31 H N 2.196 121.499 119.070 0.389 0.000 3.087 31 H HA 0.337 4.894 4.556 0.001 0.000 0.348 31 H C -3.016 172.589 175.328 0.462 0.000 1.092 31 H CA -1.555 54.755 56.048 0.436 0.000 1.285 31 H CB 3.170 33.063 29.762 0.219 0.000 1.875 31 H HN 0.498 nan 8.280 nan 0.000 0.512 32 P HA 0.033 nan 4.420 nan 0.000 0.286 32 P C 0.709 178.086 177.300 0.129 0.000 1.293 32 P CA -0.085 63.041 63.100 0.043 0.000 0.770 32 P CB 0.905 32.619 31.700 0.024 0.000 1.206 33 S N -2.289 113.220 115.700 -0.318 0.000 2.406 33 S HA -0.055 4.415 4.470 0.001 0.000 0.228 33 S C 0.518 175.085 174.600 -0.055 0.000 1.020 33 S CA 0.475 58.338 58.200 -0.562 0.000 0.965 33 S CB -1.065 61.378 63.200 -1.261 0.000 0.798 33 S HN 0.327 nan 8.310 nan 0.000 0.488 34 D N 1.533 121.876 120.400 -0.095 0.000 2.472 34 D HA 0.469 5.110 4.640 0.001 0.000 0.248 34 D C -0.593 175.662 176.300 -0.075 0.000 1.174 34 D CA 0.626 54.570 54.000 -0.094 0.000 0.883 34 D CB 0.393 41.115 40.800 -0.129 0.000 1.149 34 D HN 0.420 nan 8.370 nan 0.000 0.488 35 I N 1.362 121.882 120.570 -0.083 0.000 2.841 35 I HA 0.227 4.398 4.170 0.001 0.000 0.298 35 I C -1.236 174.789 176.117 -0.153 0.000 1.304 35 I CA -0.722 60.493 61.300 -0.141 0.000 1.019 35 I CB 2.024 39.820 38.000 -0.340 0.000 1.282 35 I HN 0.123 nan 8.210 nan 0.000 0.432 36 E N 5.559 125.651 120.200 -0.180 0.000 2.165 36 E HA 0.615 4.966 4.350 0.001 0.000 0.266 36 E C -1.849 174.579 176.600 -0.287 0.000 0.889 36 E CA -0.616 55.670 56.400 -0.190 0.000 0.756 36 E CB 1.954 31.575 29.700 -0.132 0.000 1.131 36 E HN 0.374 nan 8.360 nan 0.000 0.411 37 V N 4.593 124.246 119.914 -0.435 0.000 2.525 37 V HA 0.343 4.463 4.120 0.001 0.000 0.299 37 V C -0.857 174.971 176.094 -0.443 0.000 1.034 37 V CA -0.920 61.011 62.300 -0.616 0.000 0.863 37 V CB 1.925 32.940 31.823 -1.346 0.000 0.999 37 V HN 0.681 nan 8.190 nan 0.000 0.423 38 D N 4.187 124.429 120.400 -0.262 0.000 2.505 38 D HA 0.563 5.204 4.640 0.001 0.000 0.249 38 D C -0.570 175.667 176.300 -0.104 0.000 1.082 38 D CA -0.259 53.655 54.000 -0.143 0.000 0.839 38 D CB 2.733 43.478 40.800 -0.092 0.000 1.317 38 D HN 0.320 nan 8.370 nan 0.000 0.497 39 L N 2.295 123.483 121.223 -0.058 0.000 2.292 39 L HA 0.433 4.774 4.340 0.001 0.000 0.284 39 L C -0.155 176.716 176.870 0.002 0.000 1.065 39 L CA -0.581 54.242 54.840 -0.030 0.000 0.806 39 L CB 0.850 42.888 42.059 -0.035 0.000 1.175 39 L HN 0.133 nan 8.230 nan 0.000 0.431 40 L N 4.052 125.291 121.223 0.026 0.000 2.334 40 L HA 0.528 4.869 4.340 0.001 0.000 0.276 40 L C -0.210 176.676 176.870 0.027 0.000 1.014 40 L CA -0.639 54.212 54.840 0.020 0.000 0.815 40 L CB 1.890 43.950 42.059 0.002 0.000 1.268 40 L HN 0.508 nan 8.230 nan 0.000 0.428 41 K N 3.482 123.852 120.400 -0.050 0.000 2.521 41 K HA 0.257 4.577 4.320 0.001 0.000 0.248 41 K C -0.582 175.900 176.600 -0.198 0.000 0.978 41 K CA -0.426 55.721 56.287 -0.234 0.000 0.947 41 K CB 0.439 32.880 32.500 -0.099 0.000 1.165 41 K HN 0.651 nan 8.250 nan 0.000 0.445 42 N N 3.154 121.718 118.700 -0.228 0.000 2.738 42 N HA -0.198 4.542 4.740 0.001 0.000 0.249 42 N C 0.482 175.951 175.510 -0.068 0.000 1.047 42 N CA 1.445 54.419 53.050 -0.126 0.000 0.707 42 N CB -1.242 37.178 38.487 -0.112 0.000 0.937 42 N HN 1.103 nan 8.380 nan 0.000 0.545 43 G N -1.047 107.721 108.800 -0.053 0.000 2.179 43 G HA2 -0.315 3.645 3.960 0.001 0.000 0.260 43 G HA3 -0.315 3.645 3.960 0.001 0.000 0.260 43 G C -0.188 174.695 174.900 -0.027 0.000 0.977 43 G CA 0.730 45.812 45.100 -0.030 0.000 0.641 43 G HN 0.562 nan 8.290 nan 0.000 0.533 44 E N -0.144 120.036 120.200 -0.033 0.000 2.199 44 E HA 0.494 4.844 4.350 0.001 0.000 0.269 44 E C 0.234 176.825 176.600 -0.016 0.000 0.899 44 E CA -0.989 55.398 56.400 -0.023 0.000 0.772 44 E CB 1.525 31.212 29.700 -0.022 0.000 1.155 44 E HN 0.273 nan 8.360 nan 0.000 0.408 45 R N 2.856 123.349 120.500 -0.012 0.000 2.449 45 R HA 0.109 4.450 4.340 0.001 0.000 0.296 45 R C -0.488 175.814 176.300 0.003 0.000 1.047 45 R CA -0.211 55.885 56.100 -0.008 0.000 1.018 45 R CB 0.194 30.486 30.300 -0.013 0.000 0.962 45 R HN 0.450 nan 8.270 nan 0.000 0.428 46 I N 4.192 124.770 120.570 0.013 0.000 2.556 46 I HA -0.021 4.150 4.170 0.001 0.000 0.284 46 I C 0.687 176.812 176.117 0.014 0.000 1.114 46 I CA 0.502 61.816 61.300 0.023 0.000 1.418 46 I CB 0.983 39.005 38.000 0.038 0.000 1.394 46 I HN 0.516 nan 8.210 nan 0.000 0.552 47 E N 4.854 125.063 120.200 0.014 0.000 2.390 47 E HA 0.280 4.630 4.350 0.001 0.000 0.261 47 E C 0.489 177.094 176.600 0.008 0.000 1.076 47 E CA -0.103 56.304 56.400 0.010 0.000 0.905 47 E CB 0.430 30.135 29.700 0.009 0.000 0.984 47 E HN 0.570 nan 8.360 nan 0.000 0.427 48 K N 0.110 120.514 120.400 0.008 0.000 3.419 48 K HA -0.144 4.177 4.320 0.001 0.000 0.272 48 K C -0.489 176.101 176.600 -0.017 0.000 0.973 48 K CA 0.869 57.156 56.287 -0.000 0.000 0.749 48 K CB -2.727 29.772 32.500 -0.002 0.000 1.403 48 K HN 0.265 nan 8.250 nan 0.000 0.456 49 V N 1.362 121.274 119.914 -0.003 0.000 2.583 49 V HA 0.304 4.424 4.120 0.001 0.000 0.287 49 V C 0.890 176.931 176.094 -0.089 0.000 1.051 49 V CA -0.541 61.742 62.300 -0.028 0.000 1.010 49 V CB 1.508 33.364 31.823 0.056 0.000 0.988 49 V HN 0.719 nan 8.190 nan 0.000 0.478 50 E N 2.844 122.837 120.200 -0.344 0.000 2.248 50 E HA 0.591 4.941 4.350 0.001 0.000 0.272 50 E C -0.951 175.245 176.600 -0.673 0.000 1.008 50 E CA -0.589 55.476 56.400 -0.559 0.000 0.856 50 E CB 1.450 30.679 29.700 -0.785 0.000 1.120 50 E HN 0.959 nan 8.360 nan 0.000 0.397 51 H N -1.846 116.917 119.070 -0.510 0.000 2.851 51 H HA 0.460 5.017 4.556 0.002 0.000 0.372 51 H C -0.693 174.575 175.328 -0.101 0.000 1.158 51 H CA -1.137 54.638 56.048 -0.455 0.000 1.159 51 H CB 1.012 30.138 29.762 -1.059 0.000 1.757 51 H HN 0.414 nan 8.280 nan 0.000 0.546 52 S N 1.336 117.097 115.700 0.101 0.000 2.596 52 S HA 0.074 4.545 4.470 0.001 0.000 0.260 52 S C -0.268 174.366 174.600 0.055 0.000 1.336 52 S CA -0.718 57.536 58.200 0.090 0.000 0.993 52 S CB 0.450 63.743 63.200 0.155 0.000 0.923 52 S HN 0.709 nan 8.310 nan 0.000 0.567 53 D N 0.897 121.313 120.400 0.027 0.000 2.304 53 D HA 0.185 4.825 4.640 0.001 0.000 0.250 53 D C 0.120 176.441 176.300 0.034 0.000 1.107 53 D CA -0.416 53.601 54.000 0.029 0.000 0.885 53 D CB 0.755 41.558 40.800 0.004 0.000 1.192 53 D HN 0.477 nan 8.370 nan 0.000 0.436 54 L N 2.066 123.325 121.223 0.061 0.000 2.601 54 L HA -0.003 4.337 4.340 0.001 0.000 0.277 54 L C 0.199 177.086 176.870 0.028 0.000 1.219 54 L CA 1.120 55.994 54.840 0.056 0.000 0.915 54 L CB 0.180 42.276 42.059 0.061 0.000 1.160 54 L HN 0.303 nan 8.230 nan 0.000 0.494 55 S N 3.830 119.466 115.700 -0.107 0.000 2.720 55 S HA 0.892 5.363 4.470 0.001 0.000 0.287 55 S C -1.232 173.238 174.600 -0.216 0.000 1.168 55 S CA -0.472 57.555 58.200 -0.289 0.000 0.832 55 S CB 0.991 63.828 63.200 -0.605 0.000 1.166 55 S HN 0.550 nan 8.310 nan 0.000 0.493 56 F N -0.516 119.314 119.950 -0.199 0.000 2.654 56 F HA 0.776 5.304 4.527 0.001 0.000 0.308 56 F C -0.276 175.595 175.800 0.119 0.000 1.108 56 F CA -0.912 57.040 58.000 -0.081 0.000 0.957 56 F CB 0.789 39.581 39.000 -0.347 0.000 1.309 56 F HN 0.394 nan 8.300 nan 0.000 0.446 57 S N 1.068 116.950 115.700 0.303 0.000 2.641 57 S HA 0.254 4.725 4.470 0.001 0.000 0.261 57 S C 0.992 175.559 174.600 -0.055 0.000 1.257 57 S CA -0.826 57.436 58.200 0.102 0.000 0.983 57 S CB 0.955 64.188 63.200 0.055 0.000 0.990 57 S HN 0.749 nan 8.310 nan 0.000 0.572 58 K N 0.884 121.189 120.400 -0.159 0.000 2.152 58 K HA -0.144 4.177 4.320 0.001 0.000 0.206 58 K C 0.875 177.197 176.600 -0.464 0.000 1.048 58 K CA 1.554 57.653 56.287 -0.312 0.000 0.933 58 K CB -0.273 32.101 32.500 -0.210 0.000 0.721 58 K HN 0.636 nan 8.250 nan 0.000 0.447 59 D N -1.502 118.746 120.400 -0.253 0.000 2.319 59 D HA -0.106 4.535 4.640 0.001 0.000 0.230 59 D C -0.252 176.034 176.300 -0.024 0.000 1.094 59 D CA -0.134 53.773 54.000 -0.156 0.000 0.856 59 D CB -0.535 40.246 40.800 -0.032 0.000 0.915 59 D HN 0.372 nan 8.370 nan 0.000 0.517 60 W N 0.068 121.359 121.300 -0.015 0.000 2.062 60 W HA -0.288 4.372 4.660 0.000 0.000 0.257 60 W C 0.278 176.599 176.519 -0.330 0.000 1.024 60 W CA 0.507 57.744 57.345 -0.180 0.000 0.471 60 W CB -2.489 26.802 29.460 -0.283 0.000 2.039 60 W HN 0.203 nan 8.180 nan 0.000 1.321 61 S N 0.805 116.498 115.700 -0.012 0.000 2.548 61 S HA 0.565 5.036 4.470 0.001 0.000 0.277 61 S C -0.154 174.329 174.600 -0.196 0.000 1.315 61 S CA -0.671 57.474 58.200 -0.092 0.000 1.050 61 S CB 0.661 63.861 63.200 0.000 0.000 0.918 61 S HN 0.068 nan 8.310 nan 0.000 0.497 62 F N 2.111 121.878 119.950 -0.305 0.000 2.410 62 F HA 0.490 5.018 4.527 0.000 0.000 0.334 62 F C 0.335 175.828 175.800 -0.511 0.000 1.134 62 F CA -0.533 57.180 58.000 -0.477 0.000 1.227 62 F CB 0.574 39.096 39.000 -0.798 0.000 1.194 62 F HN 0.749 nan 8.300 nan 0.000 0.571 63 Y N -0.068 120.241 120.300 0.015 0.000 2.504 63 Y HA 0.822 5.372 4.550 0.001 0.000 0.344 63 Y C -1.972 174.102 175.900 0.289 0.000 1.023 63 Y CA -1.665 56.496 58.100 0.102 0.000 1.020 63 Y CB 1.084 39.576 38.460 0.053 0.000 1.282 63 Y HN 0.465 nan 8.280 nan 0.000 0.454 64 L N 4.126 125.627 121.223 0.463 0.000 2.409 64 L HA 0.552 4.892 4.340 0.001 0.000 0.262 64 L C -1.604 175.589 176.870 0.539 0.000 0.992 64 L CA -1.158 53.942 54.840 0.434 0.000 0.817 64 L CB 2.570 44.889 42.059 0.435 0.000 1.350 64 L HN 0.751 nan 8.230 nan 0.000 0.411 65 L N 2.337 123.846 121.223 0.476 0.000 2.298 65 L HA 0.514 4.855 4.340 0.001 0.000 0.284 65 L C -1.391 175.701 176.870 0.370 0.000 1.013 65 L CA 0.033 55.174 54.840 0.502 0.000 0.824 65 L CB 0.858 43.160 42.059 0.405 0.000 1.221 65 L HN 0.259 nan 8.230 nan 0.000 0.418 66 Y N 5.584 126.062 120.300 0.297 0.000 2.330 66 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 66 Y C -0.563 175.457 175.900 0.200 0.000 1.036 66 Y CA -0.140 58.079 58.100 0.197 0.000 1.125 66 Y CB 1.297 39.802 38.460 0.075 0.000 1.194 66 Y HN 0.590 nan 8.280 nan 0.000 0.469 67 Y N -0.552 119.823 120.300 0.125 0.000 2.571 67 Y HA 0.806 5.356 4.550 0.000 0.000 0.341 67 Y C -0.924 175.030 175.900 0.090 0.000 1.076 67 Y CA -1.327 56.808 58.100 0.060 0.000 1.029 67 Y CB 1.886 40.370 38.460 0.040 0.000 1.308 67 Y HN 0.511 nan 8.280 nan 0.000 0.461 68 T N 0.731 115.397 114.554 0.187 0.000 2.932 68 T HA 0.581 4.932 4.350 0.001 0.000 0.318 68 T C -1.265 173.481 174.700 0.077 0.000 1.265 68 T CA 0.199 62.361 62.100 0.103 0.000 1.036 68 T CB 1.099 69.957 68.868 -0.017 0.000 1.209 68 T HN 1.268 nan 8.240 nan 0.000 0.484 69 E N 2.265 122.425 120.200 -0.067 0.000 2.360 69 E HA 0.583 4.934 4.350 0.001 0.000 0.269 69 E C -0.632 175.927 176.600 -0.068 0.000 1.022 69 E CA -0.222 55.950 56.400 -0.381 0.000 0.887 69 E CB 0.211 29.641 29.700 -0.451 0.000 0.990 69 E HN 0.846 nan 8.360 nan 0.000 0.426 70 F N -1.472 118.249 119.950 -0.381 0.000 2.678 70 F HA 0.673 5.200 4.527 0.000 0.000 0.308 70 F C -0.739 174.917 175.800 -0.240 0.000 1.118 70 F CA -1.378 56.449 58.000 -0.288 0.000 0.959 70 F CB 1.260 39.999 39.000 -0.435 0.000 1.305 70 F HN 0.171 nan 8.300 nan 0.000 0.443 71 T N 4.242 118.567 114.554 -0.382 0.000 2.874 71 T HA 0.493 4.844 4.350 0.001 0.000 0.321 71 T C -2.785 171.698 174.700 -0.362 0.000 1.075 71 T CA -1.160 60.686 62.100 -0.424 0.000 0.966 71 T CB 0.908 69.668 68.868 -0.179 0.000 1.001 71 T HN 0.363 nan 8.240 nan 0.000 0.476 72 P HA 0.286 nan 4.420 nan 0.000 0.271 72 P C 0.083 177.419 177.300 0.059 0.000 1.216 72 P CA -0.228 62.788 63.100 -0.140 0.000 0.776 72 P CB 0.556 32.191 31.700 -0.108 0.000 0.881 73 T N -2.200 112.474 114.554 0.201 0.000 2.858 73 T HA 0.321 4.672 4.350 0.001 0.000 0.285 73 T C 0.895 175.698 174.700 0.172 0.000 1.052 73 T CA -0.633 61.553 62.100 0.143 0.000 1.009 73 T CB 1.495 70.429 68.868 0.110 0.000 1.241 73 T HN 0.348 nan 8.240 nan 0.000 0.542 74 E N 0.086 120.352 120.200 0.111 0.000 2.107 74 E HA -0.044 4.306 4.350 0.001 0.000 0.191 74 E C 2.349 179.005 176.600 0.093 0.000 0.982 74 E CA 1.189 57.646 56.400 0.093 0.000 0.809 74 E CB -0.286 29.448 29.700 0.057 0.000 0.756 74 E HN 0.720 nan 8.360 nan 0.000 0.459 75 K N 0.802 121.252 120.400 0.083 0.000 2.166 75 K HA -0.009 4.312 4.320 0.001 0.000 0.201 75 K C 0.642 177.280 176.600 0.064 0.000 1.052 75 K CA 0.948 57.272 56.287 0.060 0.000 0.969 75 K CB -0.361 32.162 32.500 0.038 0.000 0.761 75 K HN 0.056 nan 8.250 nan 0.000 0.459 76 D N 2.327 122.781 120.400 0.090 0.000 2.434 76 D HA 0.068 4.709 4.640 0.001 0.000 0.252 76 D C -0.456 175.867 176.300 0.038 0.000 1.185 76 D CA 0.255 54.267 54.000 0.020 0.000 0.886 76 D CB 0.781 41.622 40.800 0.069 0.000 1.148 76 D HN 0.360 nan 8.370 nan 0.000 0.483 77 E N 2.154 122.299 120.200 -0.092 0.000 2.249 77 E HA 0.259 4.609 4.350 0.001 0.000 0.280 77 E C -0.494 175.993 176.600 -0.187 0.000 1.016 77 E CA -0.398 56.002 56.400 -0.001 0.000 0.830 77 E CB 1.052 30.756 29.700 0.007 0.000 1.081 77 E HN 0.346 nan 8.360 nan 0.000 0.395 78 Y N 0.014 120.465 120.300 0.252 0.000 2.485 78 Y HA 0.624 5.174 4.550 0.001 0.000 0.345 78 Y C 0.218 176.215 175.900 0.163 0.000 0.998 78 Y CA -0.729 57.466 58.100 0.157 0.000 1.059 78 Y CB 2.244 40.735 38.460 0.053 0.000 1.234 78 Y HN 0.591 nan 8.280 nan 0.000 0.461 79 A N 0.647 123.598 122.820 0.218 0.000 2.602 79 A HA 0.712 5.032 4.320 0.001 0.000 0.290 79 A C -1.874 175.756 177.584 0.076 0.000 1.114 79 A CA -0.739 51.386 52.037 0.147 0.000 0.683 79 A CB 1.249 20.305 19.000 0.093 0.000 1.281 79 A HN 0.819 nan 8.150 nan 0.000 0.416 80 c N 0.750 119.382 118.600 0.054 0.000 2.340 80 c HA 0.789 5.359 4.570 0.001 0.000 0.323 80 c C -0.014 174.062 174.090 -0.022 0.000 1.260 80 c CA -0.480 55.849 56.329 -0.000 0.000 1.464 80 c CB 0.152 42.666 42.510 0.006 0.000 2.156 80 c HN 0.872 nan 8.230 nan 0.000 0.476 81 R N 4.811 125.276 120.500 -0.058 0.000 2.255 81 R HA 0.747 5.088 4.340 0.001 0.000 0.326 81 R C -1.470 174.760 176.300 -0.116 0.000 0.986 81 R CA -0.259 55.801 56.100 -0.067 0.000 0.847 81 R CB 1.071 31.337 30.300 -0.057 0.000 1.111 81 R HN 0.661 nan 8.270 nan 0.000 0.452 82 V N 4.430 124.281 119.914 -0.104 0.000 2.540 82 V HA 0.402 4.522 4.120 0.001 0.000 0.302 82 V C -0.649 175.384 176.094 -0.101 0.000 1.035 82 V CA -0.975 61.240 62.300 -0.141 0.000 0.873 82 V CB 1.874 33.609 31.823 -0.146 0.000 0.992 82 V HN 0.739 nan 8.190 nan 0.000 0.428 83 N N 2.299 120.933 118.700 -0.110 0.000 2.258 83 N HA 0.519 5.259 4.740 0.001 0.000 0.299 83 N C -1.435 174.058 175.510 -0.028 0.000 1.047 83 N CA -0.413 52.600 53.050 -0.061 0.000 0.814 83 N CB 1.754 40.200 38.487 -0.068 0.000 1.413 83 N HN 0.906 nan 8.380 nan 0.000 0.478 84 H N 1.953 120.958 119.070 -0.108 0.000 3.046 84 H HA 0.184 4.740 4.556 0.001 0.000 0.361 84 H C 0.135 175.439 175.328 -0.041 0.000 1.235 84 H CA -0.453 55.538 56.048 -0.095 0.000 1.146 84 H CB 1.832 31.524 29.762 -0.116 0.000 1.859 84 H HN 0.263 nan 8.280 nan 0.000 0.548 85 V N 3.230 122.883 119.914 -0.435 0.000 2.546 85 V HA -0.251 3.870 4.120 0.001 0.000 0.254 85 V C 2.173 178.282 176.094 0.026 0.000 1.076 85 V CA 3.174 65.361 62.300 -0.189 0.000 1.087 85 V CB -0.633 31.047 31.823 -0.239 0.000 0.674 85 V HN 0.925 nan 8.190 nan 0.000 0.470 86 T N -1.921 112.783 114.554 0.250 0.000 2.995 86 T HA 0.045 4.395 4.350 0.001 0.000 0.269 86 T C 0.681 175.455 174.700 0.122 0.000 1.091 86 T CA 0.508 62.738 62.100 0.216 0.000 1.128 86 T CB -0.413 68.615 68.868 0.267 0.000 0.891 86 T HN 0.388 nan 8.240 nan 0.000 0.492 87 L N 2.728 124.018 121.223 0.111 0.000 2.264 87 L HA 0.386 4.727 4.340 0.001 0.000 0.289 87 L C 1.597 178.484 176.870 0.028 0.000 1.044 87 L CA -0.613 54.261 54.840 0.056 0.000 0.807 87 L CB 1.543 43.629 42.059 0.046 0.000 1.192 87 L HN 0.189 nan 8.230 nan 0.000 0.425 88 S N 1.677 117.389 115.700 0.021 0.000 2.481 88 S HA -0.068 4.403 4.470 0.001 0.000 0.231 88 S C 0.450 175.051 174.600 0.002 0.000 0.996 88 S CA 0.178 58.384 58.200 0.009 0.000 0.942 88 S CB -0.197 63.009 63.200 0.010 0.000 0.768 88 S HN 0.748 nan 8.310 nan 0.000 0.520 89 Q N -0.309 119.492 119.800 0.002 0.000 2.418 89 Q HA 0.623 4.963 4.340 0.001 0.000 0.282 89 Q C -3.508 172.488 176.000 -0.007 0.000 1.044 89 Q CA -2.640 53.161 55.803 -0.004 0.000 0.813 89 Q CB 0.846 29.582 28.738 -0.003 0.000 1.428 89 Q HN -0.059 nan 8.270 nan 0.000 0.402 90 P HA 0.011 nan 4.420 nan 0.000 0.264 90 P C -1.194 176.095 177.300 -0.019 0.000 1.193 90 P CA 0.075 63.160 63.100 -0.024 0.000 0.763 90 P CB 0.468 32.150 31.700 -0.031 0.000 0.810 91 K N 3.963 124.350 120.400 -0.022 0.000 2.211 91 K HA 0.416 4.737 4.320 0.001 0.000 0.275 91 K C -0.674 175.917 176.600 -0.015 0.000 1.024 91 K CA -0.519 55.760 56.287 -0.013 0.000 0.887 91 K CB 0.309 32.802 32.500 -0.011 0.000 1.084 91 K HN 0.399 nan 8.250 nan 0.000 0.463 92 I N 4.520 125.089 120.570 -0.002 0.000 2.362 92 I HA 0.244 4.415 4.170 0.001 0.000 0.289 92 I C -0.746 175.387 176.117 0.027 0.000 0.994 92 I CA -1.133 60.171 61.300 0.007 0.000 1.158 92 I CB 1.872 39.876 38.000 0.008 0.000 1.315 92 I HN 0.199 nan 8.210 nan 0.000 0.451 93 V N 6.510 126.449 119.914 0.042 0.000 2.409 93 V HA 0.310 4.430 4.120 0.001 0.000 0.291 93 V C 0.181 176.338 176.094 0.105 0.000 1.020 93 V CA -0.970 61.371 62.300 0.069 0.000 0.848 93 V CB 1.471 33.342 31.823 0.079 0.000 0.990 93 V HN 0.643 nan 8.190 nan 0.000 0.430 94 K N 3.076 123.540 120.400 0.108 0.000 2.295 94 K HA 0.144 4.465 4.320 0.001 0.000 0.270 94 K C -0.496 176.238 176.600 0.223 0.000 1.011 94 K CA -0.343 56.033 56.287 0.148 0.000 0.953 94 K CB 1.020 33.580 32.500 0.100 0.000 0.956 94 K HN 0.684 nan 8.250 nan 0.000 0.477 95 W N 3.670 125.029 121.300 0.098 0.000 2.311 95 W HA 0.072 4.733 4.660 0.001 0.000 0.310 95 W C -0.594 175.996 176.519 0.119 0.000 1.274 95 W CA -0.166 57.247 57.345 0.113 0.000 1.215 95 W CB 0.506 30.041 29.460 0.126 0.000 1.227 95 W HN 0.411 nan 8.180 nan 0.000 0.523 96 D N 5.498 125.646 120.400 -0.419 0.000 2.425 96 D HA 0.160 4.801 4.640 0.001 0.000 0.240 96 D C 1.281 177.125 176.300 -0.760 0.000 1.080 96 D CA -0.559 53.127 54.000 -0.524 0.000 0.836 96 D CB 1.211 41.900 40.800 -0.185 0.000 1.125 96 D HN 0.660 nan 8.370 nan 0.000 0.525 97 R N 1.986 121.899 120.500 -0.978 0.000 2.328 97 R HA -0.001 4.340 4.340 0.001 0.000 0.207 97 R C -0.332 175.868 176.300 -0.167 0.000 1.056 97 R CA 0.763 56.507 56.100 -0.593 0.000 1.016 97 R CB 0.180 30.167 30.300 -0.522 0.000 0.872 97 R HN 0.119 nan 8.270 nan 0.000 0.471 98 D N -0.008 120.294 120.400 -0.162 0.000 2.402 98 D HA 0.247 4.888 4.640 0.001 0.000 0.216 98 D C 0.246 176.530 176.300 -0.027 0.000 1.128 98 D CA 0.331 54.294 54.000 -0.062 0.000 0.833 98 D CB 0.450 41.213 40.800 -0.063 0.000 0.971 98 D HN 0.241 nan 8.370 nan 0.000 0.503 99 M N 0.000 119.590 119.600 -0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.316 55.300 0.026 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411