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 3ohz_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.692 176.600 0.153 0.000 0.988 11 K CA 0.000 56.322 56.287 0.059 0.000 0.838 11 K CB 0.000 32.539 32.500 0.066 0.000 1.064 12 F N 1.867 121.805 119.950 -0.020 0.000 2.309 12 F HA 0.520 5.047 4.527 -0.000 0.000 0.366 12 F C 0.793 176.573 175.800 -0.034 0.000 1.104 12 F CA -1.393 56.595 58.000 -0.021 0.000 1.179 12 F CB 0.013 39.005 39.000 -0.015 0.000 1.437 12 F HN 0.517 nan 8.300 nan 0.000 0.528 13 R N 1.922 122.487 120.500 0.108 0.000 2.082 13 R HA 0.141 4.481 4.340 -0.000 0.000 0.218 13 R C 1.278 177.515 176.300 -0.104 0.000 1.171 13 R CA 1.187 57.289 56.100 0.003 0.000 0.914 13 R CB -0.809 29.495 30.300 0.006 0.000 0.806 13 R HN 0.445 nan 8.270 nan 0.000 0.453 14 V N -0.849 119.010 119.914 -0.093 0.000 0.648 14 V HA -0.421 3.699 4.120 -0.000 0.000 0.092 14 V C -0.782 175.223 176.094 -0.149 0.000 1.340 14 V CA 2.076 64.289 62.300 -0.144 0.000 3.233 14 V CB -0.766 30.904 31.823 -0.255 0.000 0.475 14 V HN 0.728 nan 8.190 nan 0.000 0.473 15 R N 0.245 120.633 120.500 -0.186 0.000 2.884 15 R HA -0.220 4.120 4.340 -0.000 0.000 0.251 15 R C 0.361 176.558 176.300 -0.172 0.000 0.870 15 R CA 1.043 57.042 56.100 -0.168 0.000 0.647 15 R CB -2.386 27.846 30.300 -0.113 0.000 1.415 15 R HN 0.854 nan 8.270 nan 0.000 0.513 16 N N 1.115 119.665 118.700 -0.250 0.000 2.270 16 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 16 N C 1.125 176.514 175.510 -0.201 0.000 1.016 16 N CA 1.487 54.382 53.050 -0.258 0.000 0.870 16 N CB 0.049 38.239 38.487 -0.494 0.000 0.979 16 N HN 0.655 nan 8.380 nan 0.000 0.431 17 R N 0.251 120.624 120.500 -0.211 0.000 2.783 17 R HA 0.217 4.557 4.340 -0.000 0.000 0.276 17 R C 0.319 176.550 176.300 -0.114 0.000 1.223 17 R CA -0.434 55.577 56.100 -0.149 0.000 1.173 17 R CB 0.345 30.555 30.300 -0.150 0.000 1.157 17 R HN -0.097 nan 8.270 nan 0.000 0.600 18 I N -2.142 118.376 120.570 -0.086 0.000 4.157 18 I HA -0.344 3.826 4.170 -0.000 0.000 0.103 18 I C 1.202 177.286 176.117 -0.055 0.000 0.480 18 I CA 2.354 63.615 61.300 -0.065 0.000 1.214 18 I CB -0.915 37.045 38.000 -0.066 0.000 1.076 18 I HN 0.940 nan 8.210 nan 0.000 0.181 19 K N 1.100 121.462 120.400 -0.063 0.000 2.589 19 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 19 K C -0.088 176.485 176.600 -0.044 0.000 1.029 19 K CA 0.037 56.295 56.287 -0.048 0.000 1.177 19 K CB 0.125 32.596 32.500 -0.049 0.000 0.902 19 K HN 0.026 nan 8.250 nan 0.000 0.501 20 R N 0.483 120.954 120.500 -0.049 0.000 2.215 20 R HA 0.147 4.487 4.340 -0.000 0.000 0.337 20 R C 0.004 176.288 176.300 -0.027 0.000 1.010 20 R CA -0.160 55.917 56.100 -0.038 0.000 0.871 20 R CB 1.151 31.422 30.300 -0.049 0.000 1.134 20 R HN 0.048 nan 8.270 nan 0.000 0.477 21 T N -0.896 113.648 114.554 -0.018 0.000 2.954 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 21 T C 1.077 175.772 174.700 -0.008 0.000 0.983 21 T CA 0.301 62.393 62.100 -0.014 0.000 0.941 21 T CB 0.855 69.716 68.868 -0.013 0.000 1.141 21 T HN 0.583 nan 8.240 nan 0.000 0.500 22 G N 2.039 110.837 108.800 -0.004 0.000 4.294 22 G HA2 0.516 4.476 3.960 -0.000 0.000 0.301 22 G HA3 0.516 4.476 3.960 -0.000 0.000 0.301 22 G C -0.136 174.766 174.900 0.003 0.000 1.321 22 G CA -0.439 44.661 45.100 0.000 0.000 1.190 22 G HN 0.225 nan 8.290 nan 0.000 0.600 23 R N -0.802 119.698 120.500 0.000 0.000 0.993 23 R HA -0.150 4.190 4.340 -0.000 0.000 0.431 23 R C -0.493 175.812 176.300 0.008 0.000 1.365 23 R CA -0.264 55.838 56.100 0.003 0.000 1.251 23 R CB -0.484 29.819 30.300 0.005 0.000 3.538 23 R HN 0.487 nan 8.270 nan 0.000 0.512 24 L N 0.060 121.288 121.223 0.009 0.000 2.895 24 L HA -0.184 4.156 4.340 -0.000 0.000 0.661 24 L C 0.326 177.207 176.870 0.019 0.000 1.020 24 L CA 1.290 56.139 54.840 0.016 0.000 1.342 24 L CB -0.883 41.191 42.059 0.023 0.000 1.851 24 L HN 0.743 nan 8.230 nan 0.000 0.881 25 R N 3.518 124.023 120.500 0.008 0.000 2.265 25 R HA 0.520 4.860 4.340 -0.000 0.000 0.319 25 R C 0.115 176.418 176.300 0.005 0.000 1.006 25 R CA -0.687 55.409 56.100 -0.006 0.000 0.880 25 R CB 0.927 31.208 30.300 -0.032 0.000 1.077 25 R HN 0.533 nan 8.270 nan 0.000 0.454 26 L N 4.522 125.751 121.223 0.010 0.000 2.389 26 L HA 0.264 4.604 4.340 -0.000 0.000 0.265 26 L C -0.798 176.019 176.870 -0.089 0.000 1.167 26 L CA -0.092 54.767 54.840 0.031 0.000 1.045 26 L CB 0.722 42.884 42.059 0.172 0.000 1.351 26 L HN 0.723 nan 8.230 nan 0.000 0.419 27 S N 1.770 117.440 115.700 -0.050 0.000 2.548 27 S HA 0.246 4.716 4.470 -0.000 0.000 0.277 27 S C 0.696 175.297 174.600 0.001 0.000 1.315 27 S CA -0.711 57.449 58.200 -0.068 0.000 1.050 27 S CB 2.070 65.253 63.200 -0.029 0.000 0.918 27 S HN 0.434 nan 8.310 nan 0.000 0.497 28 V N 2.655 122.568 119.914 -0.001 0.000 3.608 28 V HA 0.520 4.640 4.120 -0.000 0.000 0.203 28 V C 0.106 176.379 176.094 0.299 0.000 1.154 28 V CA -0.210 62.167 62.300 0.130 0.000 1.386 28 V CB -0.416 31.476 31.823 0.115 0.000 1.486 28 V HN 0.974 nan 8.190 nan 0.000 0.491 29 F N 1.343 121.341 119.950 0.081 0.000 2.161 29 F HA -0.125 4.402 4.527 0.000 0.000 0.521 29 F C -0.422 175.495 175.800 0.196 0.000 1.288 29 F CA -0.555 57.516 58.000 0.118 0.000 1.670 29 F CB 0.056 39.107 39.000 0.085 0.000 2.671 29 F HN 0.432 nan 8.300 nan 0.000 0.724 30 R N 5.778 126.711 120.500 0.721 0.000 2.272 30 R HA 0.483 4.823 4.340 -0.000 0.000 0.323 30 R C -0.701 175.836 176.300 0.394 0.000 1.002 30 R CA 0.226 56.555 56.100 0.382 0.000 0.900 30 R CB 1.441 31.898 30.300 0.263 0.000 1.151 30 R HN 0.466 nan 8.270 nan 0.000 0.507 31 S N 3.088 118.892 115.700 0.174 0.000 2.593 31 S HA 0.101 4.571 4.470 -0.000 0.000 0.269 31 S C 1.118 175.793 174.600 0.124 0.000 1.334 31 S CA -0.475 57.797 58.200 0.121 0.000 1.015 31 S CB 0.465 63.649 63.200 -0.027 0.000 0.912 31 S HN 0.707 nan 8.310 nan 0.000 0.541 32 L N 2.501 123.790 121.223 0.110 0.000 2.450 32 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 32 L C 2.278 179.196 176.870 0.080 0.000 1.149 32 L CA 1.158 56.050 54.840 0.087 0.000 0.816 32 L CB -0.174 41.927 42.059 0.071 0.000 0.932 32 L HN 0.543 nan 8.230 nan 0.000 0.449 33 K N -2.226 118.234 120.400 0.101 0.000 2.494 33 K HA 0.250 4.570 4.320 -0.000 0.000 0.201 33 K C 0.840 177.598 176.600 0.263 0.000 1.338 33 K CA 0.506 56.907 56.287 0.189 0.000 0.935 33 K CB 0.378 33.038 32.500 0.267 0.000 1.514 33 K HN 0.308 nan 8.250 nan 0.000 0.490 34 H N -0.806 118.201 119.070 -0.104 0.000 3.348 34 H HA 0.532 5.088 4.556 -0.000 0.000 0.199 34 H C -0.367 174.827 175.328 -0.222 0.000 1.596 34 H CA -1.016 54.897 56.048 -0.226 0.000 1.703 34 H CB 1.884 31.387 29.762 -0.431 0.000 1.296 34 H HN -0.053 nan 8.280 nan 0.000 0.970 35 I N 0.695 121.120 120.570 -0.241 0.000 2.750 35 I HA 0.098 4.268 4.170 -0.000 0.000 0.283 35 I C -1.825 174.163 176.117 -0.215 0.000 1.464 35 I CA -0.404 60.827 61.300 -0.115 0.000 1.093 35 I CB 0.651 38.651 38.000 0.001 0.000 1.417 35 I HN 0.424 nan 8.210 nan 0.000 0.424 36 Y N 5.907 126.185 120.300 -0.037 0.000 2.596 36 Y HA 0.907 5.457 4.550 -0.000 0.000 0.326 36 Y C 0.367 176.308 175.900 0.067 0.000 1.167 36 Y CA -1.159 56.941 58.100 0.000 0.000 1.246 36 Y CB 1.440 39.869 38.460 -0.050 0.000 1.347 36 Y HN 0.600 nan 8.280 nan 0.000 0.515 37 A N 0.780 123.742 122.820 0.237 0.000 2.512 37 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 37 A C -1.460 176.202 177.584 0.131 0.000 1.041 37 A CA -0.953 51.188 52.037 0.173 0.000 0.911 37 A CB 0.565 19.661 19.000 0.160 0.000 1.407 37 A HN 0.709 nan 8.150 nan 0.000 0.398 38 Q N 1.854 121.717 119.800 0.105 0.000 2.214 38 Q HA 0.590 4.930 4.340 -0.000 0.000 0.251 38 Q C -0.602 175.434 176.000 0.060 0.000 0.936 38 Q CA -0.834 55.014 55.803 0.075 0.000 0.894 38 Q CB 2.023 30.795 28.738 0.057 0.000 1.252 38 Q HN 0.586 nan 8.270 nan 0.000 0.448 39 I N 3.239 123.840 120.570 0.053 0.000 2.330 39 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 39 I C -0.369 175.766 176.117 0.030 0.000 1.025 39 I CA -0.329 60.998 61.300 0.045 0.000 1.197 39 I CB 0.443 38.473 38.000 0.050 0.000 1.358 39 I HN 0.522 nan 8.210 nan 0.000 0.467 40 I N 4.794 125.376 120.570 0.019 0.000 2.377 40 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 40 I C -0.046 176.074 176.117 0.005 0.000 0.987 40 I CA -0.744 60.562 61.300 0.009 0.000 1.185 40 I CB 1.852 39.852 38.000 -0.001 0.000 1.341 40 I HN 0.426 nan 8.210 nan 0.000 0.455 41 D N 6.246 126.649 120.400 0.005 0.000 2.396 41 D HA 0.197 4.837 4.640 -0.000 0.000 0.225 41 D C -0.428 175.871 176.300 -0.002 0.000 1.121 41 D CA -0.253 53.749 54.000 0.003 0.000 0.853 41 D CB 0.830 41.633 40.800 0.006 0.000 1.043 41 D HN 0.377 nan 8.370 nan 0.000 0.500 42 D N 2.908 123.304 120.400 -0.006 0.000 2.478 42 D HA 0.148 4.788 4.640 -0.000 0.000 0.274 42 D C 0.680 176.976 176.300 -0.007 0.000 1.234 42 D CA -0.460 53.534 54.000 -0.009 0.000 1.069 42 D CB 0.626 41.417 40.800 -0.016 0.000 1.113 42 D HN 0.614 nan 8.370 nan 0.000 0.571 43 E N -1.221 118.973 120.200 -0.009 0.000 4.586 43 E HA -0.281 4.069 4.350 -0.000 0.000 0.271 43 E C 0.487 177.084 176.600 -0.005 0.000 0.767 43 E CA 1.651 58.047 56.400 -0.007 0.000 1.491 43 E CB -0.535 29.161 29.700 -0.005 0.000 1.758 43 E HN 0.225 nan 8.360 nan 0.000 0.398 44 K N -0.435 119.963 120.400 -0.004 0.000 2.564 44 K HA 0.237 4.557 4.320 -0.000 0.000 0.201 44 K C 0.112 176.711 176.600 -0.003 0.000 1.086 44 K CA 0.511 56.797 56.287 -0.002 0.000 1.062 44 K CB 1.515 34.015 32.500 -0.000 0.000 0.849 44 K HN 0.240 nan 8.250 nan 0.000 0.529 45 G N 1.442 110.240 108.800 -0.005 0.000 2.385 45 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.284 45 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.284 45 G C -0.257 174.642 174.900 -0.002 0.000 0.899 45 G CA 0.634 45.730 45.100 -0.005 0.000 1.204 45 G HN 0.158 nan 8.290 nan 0.000 0.486 46 V N -0.103 119.812 119.914 0.000 0.000 3.114 46 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 46 V C 0.186 176.285 176.094 0.007 0.000 1.168 46 V CA -0.433 61.869 62.300 0.004 0.000 1.015 46 V CB 2.703 34.529 31.823 0.005 0.000 1.050 46 V HN 0.478 nan 8.190 nan 0.000 0.433 47 T N 3.299 117.859 114.554 0.011 0.000 2.856 47 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 47 T C 0.208 174.920 174.700 0.019 0.000 1.008 47 T CA -0.292 61.818 62.100 0.016 0.000 0.997 47 T CB 1.925 70.805 68.868 0.020 0.000 0.992 47 T HN 0.367 nan 8.240 nan 0.000 0.454 48 L N 1.655 122.892 121.223 0.022 0.000 2.624 48 L HA 0.445 4.785 4.340 -0.000 0.000 0.222 48 L C -0.047 176.839 176.870 0.027 0.000 1.046 48 L CA 0.220 55.073 54.840 0.022 0.000 0.872 48 L CB 0.512 42.584 42.059 0.021 0.000 1.190 48 L HN 0.387 nan 8.230 nan 0.000 0.487 49 V N -0.564 119.370 119.914 0.033 0.000 2.808 49 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 49 V C -0.872 175.251 176.094 0.047 0.000 1.099 49 V CA -0.616 61.706 62.300 0.038 0.000 0.920 49 V CB 2.092 33.938 31.823 0.038 0.000 1.014 49 V HN 0.176 nan 8.190 nan 0.000 0.425 50 S N 2.198 117.928 115.700 0.050 0.000 2.634 50 S HA 1.007 5.477 4.470 -0.000 0.000 0.296 50 S C -0.496 174.142 174.600 0.064 0.000 1.104 50 S CA -0.567 57.672 58.200 0.065 0.000 0.920 50 S CB 2.384 65.625 63.200 0.068 0.000 1.111 50 S HN 1.616 nan 8.310 nan 0.000 0.493 51 A N 0.962 123.829 122.820 0.078 0.000 2.530 51 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 51 A C -0.412 177.208 177.584 0.060 0.000 1.059 51 A CA -0.377 51.696 52.037 0.059 0.000 0.782 51 A CB 0.983 20.012 19.000 0.049 0.000 1.301 51 A HN 1.466 nan 8.150 nan 0.000 0.394 52 S N 1.076 116.788 115.700 0.019 0.000 2.745 52 S HA 0.873 5.343 4.470 -0.000 0.000 0.306 52 S C 0.591 175.105 174.600 -0.144 0.000 1.137 52 S CA 0.359 58.521 58.200 -0.064 0.000 0.900 52 S CB 1.537 64.724 63.200 -0.022 0.000 1.176 52 S HN 1.760 nan 8.310 nan 0.000 0.520 53 S N -0.532 114.992 115.700 -0.292 0.000 2.354 53 S HA 0.311 4.781 4.470 -0.000 0.000 0.209 53 S C 1.528 175.969 174.600 -0.264 0.000 1.248 53 S CA -0.393 57.649 58.200 -0.263 0.000 1.211 53 S CB -0.698 62.324 63.200 -0.296 0.000 0.896 53 S HN 0.649 nan 8.310 nan 0.000 0.447 54 L N 1.358 122.295 121.223 -0.475 0.000 2.270 54 L HA -0.088 4.252 4.340 -0.000 0.000 0.217 54 L C 2.180 178.959 176.870 -0.151 0.000 1.107 54 L CA 1.917 56.451 54.840 -0.510 0.000 0.772 54 L CB -1.889 39.457 42.059 -1.189 0.000 0.902 54 L HN 0.701 nan 8.230 nan 0.000 0.439 55 A N -1.170 121.669 122.820 0.033 0.000 2.310 55 A HA 0.089 4.409 4.320 -0.000 0.000 0.230 55 A C 1.884 179.480 177.584 0.020 0.000 1.294 55 A CA 0.214 52.300 52.037 0.081 0.000 0.898 55 A CB -0.322 18.789 19.000 0.185 0.000 0.917 55 A HN 0.484 nan 8.150 nan 0.000 0.491 56 L N -3.362 117.840 121.223 -0.036 0.000 2.685 56 L HA 0.449 4.789 4.340 -0.000 0.000 0.235 56 L C 0.632 177.481 176.870 -0.035 0.000 1.070 56 L CA 0.878 55.703 54.840 -0.026 0.000 0.888 56 L CB 0.276 42.312 42.059 -0.037 0.000 1.203 56 L HN 0.327 nan 8.230 nan 0.000 0.499 57 K N -1.521 118.841 120.400 -0.064 0.000 8.058 57 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 57 K C -1.161 175.379 176.600 -0.100 0.000 1.598 57 K CA -0.025 56.222 56.287 -0.066 0.000 0.930 57 K CB -0.768 31.707 32.500 -0.042 0.000 0.406 57 K HN -0.050 nan 8.250 nan 0.000 0.427 58 L N 1.414 122.589 121.223 -0.080 0.000 0.597 58 L HA -0.196 4.144 4.340 -0.000 0.000 0.356 58 L C -0.038 176.768 176.870 -0.106 0.000 1.000 58 L CA 2.022 56.809 54.840 -0.087 0.000 1.223 58 L CB -0.444 41.560 42.059 -0.092 0.000 0.012 58 L HN 0.681 nan 8.230 nan 0.000 0.096 59 K N 1.581 121.929 120.400 -0.088 0.000 2.485 59 K HA 0.330 4.650 4.320 -0.000 0.000 0.269 59 K C 1.033 177.573 176.600 -0.099 0.000 1.112 59 K CA 0.627 56.866 56.287 -0.080 0.000 0.842 59 K CB -0.312 32.151 32.500 -0.062 0.000 1.049 59 K HN 0.826 nan 8.250 nan 0.000 0.496 60 G N -0.850 107.903 108.800 -0.078 0.000 3.342 60 G HA2 0.020 3.980 3.960 -0.000 0.000 0.252 60 G HA3 0.020 3.980 3.960 -0.000 0.000 0.252 60 G C 0.146 175.009 174.900 -0.062 0.000 1.011 60 G CA -0.143 44.913 45.100 -0.075 0.000 0.869 60 G HN 0.473 nan 8.290 nan 0.000 0.514 61 N N -0.477 118.189 118.700 -0.058 0.000 2.431 61 N HA 0.420 5.160 4.740 -0.000 0.000 0.289 61 N C 1.244 176.719 175.510 -0.057 0.000 1.277 61 N CA -0.286 52.735 53.050 -0.049 0.000 0.972 61 N CB 0.958 39.420 38.487 -0.042 0.000 1.143 61 N HN -0.114 nan 8.380 nan 0.000 0.578 62 K N -1.450 118.921 120.400 -0.049 0.000 2.494 62 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 62 K C 1.684 178.254 176.600 -0.049 0.000 1.338 62 K CA 0.629 56.887 56.287 -0.048 0.000 0.935 62 K CB -0.153 32.327 32.500 -0.034 0.000 1.514 62 K HN 0.681 nan 8.250 nan 0.000 0.490 63 T N 0.108 114.631 114.554 -0.052 0.000 2.962 63 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 63 T C 1.435 176.104 174.700 -0.052 0.000 1.088 63 T CA 1.283 63.348 62.100 -0.058 0.000 1.127 63 T CB 0.014 68.840 68.868 -0.069 0.000 0.883 63 T HN 0.055 nan 8.240 nan 0.000 0.493 64 E N 0.772 120.943 120.200 -0.048 0.000 2.075 64 E HA 0.165 4.515 4.350 -0.000 0.000 0.190 64 E C 2.415 178.987 176.600 -0.046 0.000 0.969 64 E CA 0.477 56.851 56.400 -0.044 0.000 0.815 64 E CB -0.575 29.101 29.700 -0.041 0.000 0.776 64 E HN 0.266 nan 8.360 nan 0.000 0.457 65 V N 1.648 121.529 119.914 -0.055 0.000 2.255 65 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 65 V C 1.172 177.232 176.094 -0.057 0.000 1.051 65 V CA 1.322 63.582 62.300 -0.066 0.000 1.018 65 V CB -0.742 31.027 31.823 -0.091 0.000 0.641 65 V HN 0.311 nan 8.190 nan 0.000 0.445 66 A N -0.291 122.499 122.820 -0.049 0.000 2.537 66 A HA 0.374 4.694 4.320 -0.000 0.000 0.260 66 A C 1.262 178.828 177.584 -0.030 0.000 1.082 66 A CA 1.160 53.179 52.037 -0.030 0.000 0.765 66 A CB -0.316 18.671 19.000 -0.022 0.000 1.019 66 A HN 0.603 nan 8.150 nan 0.000 0.507 67 R N 0.498 120.986 120.500 -0.020 0.000 1.214 67 R HA -0.182 4.158 4.340 -0.000 0.000 0.049 67 R C 1.352 177.641 176.300 -0.018 0.000 0.947 67 R CA 0.973 57.060 56.100 -0.022 0.000 1.974 67 R CB -1.566 28.715 30.300 -0.032 0.000 0.298 67 R HN 0.684 nan 8.270 nan 0.000 0.722 68 Q N 1.076 120.861 119.800 -0.025 0.000 2.197 68 Q HA -0.119 4.221 4.340 -0.000 0.000 0.207 68 Q C 1.949 177.938 176.000 -0.018 0.000 0.984 68 Q CA 2.063 57.851 55.803 -0.024 0.000 0.869 68 Q CB -0.065 28.653 28.738 -0.034 0.000 0.906 68 Q HN 0.410 nan 8.270 nan 0.000 0.426 69 V N 0.522 120.424 119.914 -0.019 0.000 2.323 69 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 69 V C 2.054 178.157 176.094 0.015 0.000 1.041 69 V CA 2.333 64.628 62.300 -0.008 0.000 1.025 69 V CB -0.849 30.966 31.823 -0.013 0.000 0.656 69 V HN 0.420 nan 8.190 nan 0.000 0.451 70 G N 0.398 109.211 108.800 0.022 0.000 2.491 70 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 70 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 70 G C 1.661 176.577 174.900 0.026 0.000 1.180 70 G CA 1.056 46.178 45.100 0.036 0.000 0.774 70 G HN 0.491 nan 8.290 nan 0.000 0.562 71 R N 0.850 121.357 120.500 0.011 0.000 2.136 71 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 71 R C 2.996 179.303 176.300 0.012 0.000 1.131 71 R CA 1.664 57.769 56.100 0.008 0.000 0.937 71 R CB -1.286 29.014 30.300 -0.001 0.000 0.863 71 R HN 0.368 nan 8.270 nan 0.000 0.435 72 A N 1.772 124.598 122.820 0.010 0.000 1.884 72 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 72 A C 2.379 179.977 177.584 0.022 0.000 1.197 72 A CA 1.571 53.615 52.037 0.012 0.000 0.637 72 A CB -0.870 18.134 19.000 0.008 0.000 0.827 72 A HN 0.312 nan 8.150 nan 0.000 0.450 73 L N -0.844 120.399 121.223 0.032 0.000 1.963 73 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 73 L C 3.025 179.919 176.870 0.041 0.000 1.076 73 L CA 1.935 56.802 54.840 0.045 0.000 0.772 73 L CB -0.618 41.480 42.059 0.064 0.000 0.892 73 L HN 0.476 nan 8.230 nan 0.000 0.435 74 A N -0.735 122.108 122.820 0.039 0.000 1.927 74 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 74 A C 2.034 179.633 177.584 0.026 0.000 1.185 74 A CA 2.194 54.251 52.037 0.034 0.000 0.639 74 A CB -0.687 18.330 19.000 0.029 0.000 0.820 74 A HN 0.622 nan 8.150 nan 0.000 0.451 75 E N -0.493 119.720 120.200 0.021 0.000 2.012 75 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 75 E C 2.176 178.787 176.600 0.018 0.000 1.007 75 E CA 1.553 57.963 56.400 0.016 0.000 0.816 75 E CB -0.208 29.499 29.700 0.012 0.000 0.762 75 E HN 0.599 nan 8.360 nan 0.000 0.451 76 K N 0.493 120.905 120.400 0.020 0.000 2.044 76 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 76 K C 2.085 178.699 176.600 0.023 0.000 1.049 76 K CA 1.194 57.493 56.287 0.021 0.000 0.927 76 K CB -0.254 32.261 32.500 0.024 0.000 0.713 76 K HN 0.087 nan 8.250 nan 0.000 0.443 77 A N 1.727 124.563 122.820 0.027 0.000 1.844 77 A HA -0.231 4.089 4.320 -0.000 0.000 0.214 77 A C 2.113 179.711 177.584 0.024 0.000 1.217 77 A CA 1.759 53.813 52.037 0.029 0.000 0.644 77 A CB -1.162 17.860 19.000 0.036 0.000 0.850 77 A HN 0.228 nan 8.150 nan 0.000 0.456 78 L N -0.735 120.502 121.223 0.023 0.000 2.054 78 L HA -0.355 3.985 4.340 -0.000 0.000 0.220 78 L C 2.946 179.826 176.870 0.016 0.000 1.081 78 L CA 1.569 56.420 54.840 0.019 0.000 0.780 78 L CB -0.729 41.341 42.059 0.017 0.000 0.893 78 L HN 0.542 nan 8.230 nan 0.000 0.438 79 A N 0.074 122.903 122.820 0.016 0.000 2.139 79 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 79 A C 1.248 178.839 177.584 0.013 0.000 1.159 79 A CA 1.708 53.753 52.037 0.013 0.000 0.662 79 A CB -0.639 18.369 19.000 0.013 0.000 0.796 79 A HN 0.492 nan 8.150 nan 0.000 0.463 80 L N -5.467 115.765 121.223 0.015 0.000 3.059 80 L HA 0.721 5.061 4.340 -0.000 0.000 0.298 80 L C 0.758 177.637 176.870 0.015 0.000 1.304 80 L CA 0.067 54.916 54.840 0.014 0.000 0.855 80 L CB -0.459 41.609 42.059 0.015 0.000 1.266 80 L HN 0.496 nan 8.230 nan 0.000 0.572 81 G N -0.184 108.625 108.800 0.015 0.000 2.284 81 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.247 81 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.247 81 G C 0.273 175.184 174.900 0.017 0.000 1.012 81 G CA 0.126 45.235 45.100 0.015 0.000 0.618 81 G HN 0.310 nan 8.290 nan 0.000 0.521 82 I N 1.608 122.190 120.570 0.020 0.000 2.576 82 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 82 I C 1.170 177.302 176.117 0.026 0.000 1.126 82 I CA 0.942 62.257 61.300 0.024 0.000 1.362 82 I CB 0.801 38.819 38.000 0.029 0.000 1.419 82 I HN 0.259 nan 8.210 nan 0.000 0.533 83 K N 3.778 124.193 120.400 0.025 0.000 2.431 83 K HA 0.130 4.450 4.320 -0.000 0.000 0.213 83 K C 0.352 176.970 176.600 0.029 0.000 1.258 83 K CA -0.070 56.233 56.287 0.025 0.000 0.845 83 K CB 0.475 32.986 32.500 0.019 0.000 1.498 83 K HN 0.412 nan 8.250 nan 0.000 0.451 84 Q N 0.998 120.814 119.800 0.027 0.000 2.327 84 Q HA 0.238 4.578 4.340 -0.000 0.000 0.254 84 Q C -0.636 175.387 176.000 0.037 0.000 0.952 84 Q CA -0.126 55.694 55.803 0.029 0.000 0.884 84 Q CB 1.425 30.177 28.738 0.023 0.000 1.224 84 Q HN 0.128 nan 8.270 nan 0.000 0.422 85 V N -1.412 118.530 119.914 0.047 0.000 3.130 85 V HA 0.965 5.085 4.120 -0.000 0.000 0.308 85 V C -1.575 174.562 176.094 0.071 0.000 1.572 85 V CA -1.007 61.327 62.300 0.057 0.000 1.012 85 V CB 1.358 33.224 31.823 0.073 0.000 1.052 85 V HN 0.682 nan 8.190 nan 0.000 0.478 86 A N -0.247 122.624 122.820 0.086 0.000 2.427 86 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 86 A C -1.028 176.655 177.584 0.164 0.000 1.036 86 A CA -0.403 51.697 52.037 0.105 0.000 0.701 86 A CB 1.424 20.457 19.000 0.056 0.000 1.250 86 A HN 1.056 nan 8.150 nan 0.000 0.412 87 F N 1.587 121.570 119.950 0.054 0.000 2.050 87 F HA 0.453 4.980 4.527 -0.000 0.000 0.254 87 F C 1.205 177.058 175.800 0.088 0.000 1.096 87 F CA 1.800 59.857 58.000 0.095 0.000 1.215 87 F CB 0.482 39.567 39.000 0.142 0.000 1.757 87 F HN 0.862 nan 8.300 nan 0.000 0.510 88 D N -0.970 119.054 120.400 -0.626 0.000 5.474 88 D HA -0.002 4.638 4.640 -0.000 0.000 0.330 88 D C -1.069 174.907 176.300 -0.541 0.000 1.929 88 D CA 0.090 53.787 54.000 -0.506 0.000 0.924 88 D CB -0.313 40.246 40.800 -0.401 0.000 2.229 88 D HN 0.370 nan 8.370 nan 0.000 0.602 89 R N 1.365 121.552 120.500 -0.521 0.000 3.753 89 R HA -0.010 4.330 4.340 -0.000 0.000 0.108 89 R C 1.176 177.297 176.300 -0.298 0.000 0.844 89 R CA 1.607 57.554 56.100 -0.255 0.000 0.820 89 R CB -1.024 29.235 30.300 -0.069 0.000 1.789 89 R HN 0.557 nan 8.270 nan 0.000 0.216 90 G N 6.100 114.693 108.800 -0.344 0.000 3.206 90 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.215 90 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.215 90 G C -1.137 173.482 174.900 -0.468 0.000 1.165 90 G CA 0.835 45.671 45.100 -0.439 0.000 0.754 90 G HN 0.691 nan 8.290 nan 0.000 0.999 91 P HA -0.009 nan 4.420 nan 0.000 0.247 91 P C 1.248 178.719 177.300 0.284 0.000 1.225 91 P CA 0.796 63.827 63.100 -0.115 0.000 0.768 91 P CB -0.381 31.159 31.700 -0.267 0.000 1.020 92 Y N 0.950 121.248 120.300 -0.004 0.000 2.624 92 Y HA -0.414 4.136 4.550 -0.000 0.000 0.241 92 Y C 1.401 177.388 175.900 0.146 0.000 1.418 92 Y CA 1.458 59.615 58.100 0.095 0.000 0.956 92 Y CB -2.290 36.251 38.460 0.135 0.000 0.745 92 Y HN 0.097 nan 8.280 nan 0.000 0.550 93 K N -0.485 120.147 120.400 0.386 0.000 3.104 93 K HA -0.322 3.998 4.320 -0.000 0.000 0.285 93 K C -0.132 176.334 176.600 -0.224 0.000 1.136 93 K CA 1.136 57.394 56.287 -0.048 0.000 0.842 93 K CB -2.514 30.057 32.500 0.119 0.000 1.217 93 K HN 0.751 nan 8.250 nan 0.000 0.467 94 Y N 0.588 120.512 120.300 -0.626 0.000 3.040 94 Y HA -0.315 4.235 4.550 0.000 0.000 0.228 94 Y C 0.586 176.447 175.900 -0.066 0.000 1.173 94 Y CA 1.779 59.720 58.100 -0.265 0.000 0.828 94 Y CB -0.472 37.786 38.460 -0.337 0.000 1.230 94 Y HN 0.494 nan 8.280 nan 0.000 0.352 95 H N 1.517 120.421 119.070 -0.276 0.000 3.956 95 H HA 0.461 5.017 4.556 0.000 0.000 0.368 95 H C 1.421 176.610 175.328 -0.232 0.000 1.624 95 H CA -0.072 55.855 56.048 -0.202 0.000 1.102 95 H CB 0.325 30.038 29.762 -0.081 0.000 1.471 95 H HN 0.374 nan 8.280 nan 0.000 0.741 96 G N 1.034 109.640 108.800 -0.322 0.000 3.026 96 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.247 96 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.247 96 G C -0.204 174.585 174.900 -0.184 0.000 1.106 96 G CA 1.879 46.781 45.100 -0.330 0.000 0.754 96 G HN 0.898 nan 8.290 nan 0.000 0.899 97 R N -0.743 119.676 120.500 -0.136 0.000 2.526 97 R HA 0.327 4.667 4.340 -0.000 0.000 0.319 97 R C -1.084 175.161 176.300 -0.092 0.000 0.888 97 R CA 0.241 56.304 56.100 -0.062 0.000 1.127 97 R CB 0.047 30.355 30.300 0.013 0.000 0.888 97 R HN 0.417 nan 8.270 nan 0.000 0.410 98 V N 3.355 123.205 119.914 -0.106 0.000 2.881 98 V HA 0.072 4.192 4.120 -0.000 0.000 0.275 98 V C -1.271 174.725 176.094 -0.164 0.000 1.518 98 V CA -1.100 61.052 62.300 -0.246 0.000 0.936 98 V CB 2.316 33.884 31.823 -0.426 0.000 1.165 98 V HN 0.804 nan 8.190 nan 0.000 0.447 99 K N 3.830 124.121 120.400 -0.182 0.000 2.765 99 K HA 0.492 4.812 4.320 -0.000 0.000 0.246 99 K C 0.478 176.991 176.600 -0.145 0.000 1.254 99 K CA -0.007 56.213 56.287 -0.111 0.000 1.219 99 K CB 0.858 33.343 32.500 -0.025 0.000 1.747 99 K HN 0.798 nan 8.250 nan 0.000 0.372 100 A N 2.998 125.738 122.820 -0.134 0.000 2.901 100 A HA 0.075 4.395 4.320 -0.000 0.000 0.289 100 A C 0.054 177.608 177.584 -0.050 0.000 1.779 100 A CA 0.125 52.116 52.037 -0.076 0.000 1.352 100 A CB -0.568 18.394 19.000 -0.063 0.000 1.008 100 A HN 0.536 nan 8.150 nan 0.000 0.596 101 L N 2.265 123.463 121.223 -0.041 0.000 2.436 101 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 101 L C 0.427 177.291 176.870 -0.009 0.000 0.974 101 L CA -0.072 54.754 54.840 -0.023 0.000 0.826 101 L CB 1.265 43.313 42.059 -0.018 0.000 1.291 101 L HN 0.648 nan 8.230 nan 0.000 0.406 102 A N 3.778 126.595 122.820 -0.004 0.000 2.290 102 A HA 0.236 4.556 4.320 -0.000 0.000 0.308 102 A C 0.923 178.512 177.584 0.008 0.000 1.246 102 A CA 1.285 53.323 52.037 0.001 0.000 0.929 102 A CB -0.083 18.918 19.000 0.001 0.000 1.125 102 A HN 1.013 nan 8.150 nan 0.000 0.522 103 E N -2.642 117.564 120.200 0.010 0.000 3.696 103 E HA -0.217 4.133 4.350 -0.000 0.000 0.252 103 E C 0.880 177.491 176.600 0.019 0.000 1.209 103 E CA 1.684 58.093 56.400 0.015 0.000 2.005 103 E CB -2.187 27.523 29.700 0.018 0.000 1.760 103 E HN 1.641 nan 8.360 nan 0.000 0.371 104 G N 0.430 109.246 108.800 0.027 0.000 2.491 104 G HA2 0.359 4.319 3.960 -0.000 0.000 0.238 104 G HA3 0.359 4.319 3.960 -0.000 0.000 0.238 104 G C 0.791 175.710 174.900 0.031 0.000 1.277 104 G CA 0.689 45.809 45.100 0.034 0.000 0.851 104 G HN 0.589 nan 8.290 nan 0.000 0.573 105 A N 2.184 125.022 122.820 0.031 0.000 2.238 105 A HA 0.097 4.417 4.320 -0.000 0.000 0.208 105 A C 2.267 179.871 177.584 0.034 0.000 1.177 105 A CA 0.502 52.555 52.037 0.027 0.000 0.804 105 A CB -0.272 18.741 19.000 0.022 0.000 0.823 105 A HN 0.641 nan 8.150 nan 0.000 0.482 106 R N 0.337 120.866 120.500 0.048 0.000 2.244 106 R HA -0.191 4.149 4.340 -0.000 0.000 0.252 106 R C 0.020 176.354 176.300 0.057 0.000 1.177 106 R CA 1.669 57.809 56.100 0.068 0.000 1.004 106 R CB -0.535 29.829 30.300 0.106 0.000 0.873 106 R HN 0.584 nan 8.270 nan 0.000 0.469 107 E N -3.600 116.621 120.200 0.035 0.000 8.367 107 E HA -0.215 4.135 4.350 -0.000 0.000 0.467 107 E C 0.280 176.883 176.600 0.005 0.000 0.968 107 E CA 1.738 58.148 56.400 0.017 0.000 1.684 107 E CB -0.956 28.752 29.700 0.013 0.000 0.997 107 E HN 0.446 nan 8.360 nan 0.000 0.275 108 G N 0.469 109.260 108.800 -0.014 0.000 2.195 108 G HA2 0.215 4.175 3.960 -0.000 0.000 0.224 108 G HA3 0.215 4.175 3.960 -0.000 0.000 0.224 108 G C 0.661 175.551 174.900 -0.016 0.000 0.990 108 G CA 0.521 45.601 45.100 -0.033 0.000 0.639 108 G HN 1.602 nan 8.290 nan 0.000 0.514 109 G N 0.000 108.786 108.800 -0.023 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925