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 1nz0_1_B DATA FIRST_RESID 8 DATA SEQUENCE RERLRLRRDF LLIFKEGKSL QNEYFVVLFR KNGXDYSRLG IVVKRKFGKA DATA SEQUENCE TRRNKLKRWV REIFRRNKGV IPKGFDIVVI PRKKLSEEFE RVDFWTVREK DATA SEQUENCE LLNLLKRIEG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.332 176.300 0.054 0.000 0.893 8 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 8 R CB 0.000 30.101 30.300 -0.332 0.000 0.687 9 E N 1.275 121.587 120.200 0.186 0.000 2.299 9 E HA 0.343 4.693 4.350 -0.000 0.000 0.272 9 E C -0.288 176.395 176.600 0.139 0.000 1.043 9 E CA 0.170 56.661 56.400 0.152 0.000 0.895 9 E CB 0.541 30.341 29.700 0.167 0.000 1.011 9 E HN 0.561 nan 8.360 nan 0.000 0.432 10 R N 3.438 123.988 120.500 0.084 0.000 2.543 10 R HA 0.426 4.766 4.340 -0.000 0.000 0.277 10 R C 0.284 176.626 176.300 0.069 0.000 1.074 10 R CA -0.096 56.046 56.100 0.071 0.000 1.076 10 R CB 0.099 30.425 30.300 0.042 0.000 0.993 10 R HN 0.674 nan 8.270 nan 0.000 0.459 11 L N 2.412 123.674 121.223 0.064 0.000 2.325 11 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 11 L C 0.077 176.969 176.870 0.038 0.000 1.089 11 L CA 0.073 54.944 54.840 0.053 0.000 0.836 11 L CB 0.709 42.796 42.059 0.046 0.000 1.184 11 L HN 0.714 nan 8.230 nan 0.000 0.444 12 R N 5.546 126.070 120.500 0.041 0.000 2.215 12 R HA 0.261 4.601 4.340 -0.000 0.000 0.337 12 R C 0.929 177.257 176.300 0.047 0.000 1.010 12 R CA -0.423 55.697 56.100 0.033 0.000 0.871 12 R CB 0.855 31.172 30.300 0.029 0.000 1.134 12 R HN 0.773 nan 8.270 nan 0.000 0.477 13 L N 3.139 124.387 121.223 0.041 0.000 2.191 13 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 13 L C 2.593 179.506 176.870 0.071 0.000 1.103 13 L CA 1.199 56.080 54.840 0.068 0.000 0.769 13 L CB -0.358 41.706 42.059 0.009 0.000 0.908 13 L HN 0.579 nan 8.230 nan 0.000 0.438 14 R N 0.345 120.863 120.500 0.031 0.000 2.117 14 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 14 R C 1.839 178.165 176.300 0.044 0.000 1.143 14 R CA 1.335 57.448 56.100 0.022 0.000 0.968 14 R CB -0.584 29.720 30.300 0.007 0.000 0.863 14 R HN 0.385 nan 8.270 nan 0.000 0.444 15 R N -0.231 120.300 120.500 0.051 0.000 2.225 15 R HA 0.082 4.422 4.340 -0.000 0.000 0.194 15 R C 0.367 176.706 176.300 0.066 0.000 0.957 15 R CA 0.653 56.782 56.100 0.049 0.000 1.042 15 R CB 0.374 30.695 30.300 0.036 0.000 1.004 15 R HN 0.226 nan 8.270 nan 0.000 0.509 16 D N -0.729 119.727 120.400 0.092 0.000 2.500 16 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 16 D C 0.920 177.302 176.300 0.136 0.000 1.159 16 D CA -0.165 53.891 54.000 0.092 0.000 0.828 16 D CB 0.163 41.008 40.800 0.075 0.000 1.039 16 D HN -0.055 nan 8.370 nan 0.000 0.512 17 F N 1.384 121.348 119.950 0.024 0.000 2.134 17 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 17 F C 1.854 177.694 175.800 0.067 0.000 1.097 17 F CA 0.948 58.973 58.000 0.041 0.000 1.264 17 F CB -0.113 38.896 39.000 0.015 0.000 1.001 17 F HN -0.026 nan 8.300 nan 0.000 0.479 18 L N 0.188 121.408 121.223 -0.006 0.000 2.012 18 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 18 L C 2.276 179.107 176.870 -0.066 0.000 1.073 18 L CA 1.844 56.625 54.840 -0.098 0.000 0.748 18 L CB -1.279 40.778 42.059 -0.004 0.000 0.891 18 L HN 0.330 nan 8.230 nan 0.000 0.431 19 L N -0.464 120.745 121.223 -0.024 0.000 2.012 19 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 19 L C 2.360 179.206 176.870 -0.041 0.000 1.073 19 L CA 2.012 56.840 54.840 -0.019 0.000 0.748 19 L CB -0.578 41.481 42.059 0.001 0.000 0.891 19 L HN 0.333 nan 8.230 nan 0.000 0.431 20 I N -1.478 119.061 120.570 -0.053 0.000 2.226 20 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 20 I C 2.348 178.385 176.117 -0.135 0.000 1.100 20 I CA 1.568 62.825 61.300 -0.071 0.000 1.374 20 I CB -0.430 37.559 38.000 -0.017 0.000 1.057 20 I HN 0.287 nan 8.210 nan 0.000 0.413 21 F N 1.887 121.613 119.950 -0.374 0.000 2.126 21 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 21 F C 2.412 178.076 175.800 -0.228 0.000 1.096 21 F CA 1.842 59.617 58.000 -0.374 0.000 1.255 21 F CB -0.108 38.543 39.000 -0.581 0.000 0.997 21 F HN -0.142 nan 8.300 nan 0.000 0.479 22 K N -0.566 119.836 120.400 0.003 0.000 2.186 22 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 22 K C 1.612 178.159 176.600 -0.089 0.000 1.052 22 K CA 1.334 57.612 56.287 -0.014 0.000 0.965 22 K CB -0.002 32.516 32.500 0.031 0.000 0.746 22 K HN 0.354 nan 8.250 nan 0.000 0.457 23 E N -0.239 119.903 120.200 -0.097 0.000 2.490 23 E HA 0.071 4.421 4.350 -0.000 0.000 0.209 23 E C 0.783 177.307 176.600 -0.127 0.000 0.971 23 E CA -0.268 56.077 56.400 -0.092 0.000 0.988 23 E CB 1.037 30.703 29.700 -0.057 0.000 1.029 23 E HN 0.191 nan 8.360 nan 0.000 0.496 24 G N 1.101 109.795 108.800 -0.176 0.000 2.525 24 G HA2 0.317 4.277 3.960 -0.000 0.000 0.287 24 G HA3 0.317 4.277 3.960 -0.000 0.000 0.287 24 G C -0.197 174.482 174.900 -0.368 0.000 1.350 24 G CA -0.375 44.581 45.100 -0.240 0.000 1.039 24 G HN -0.116 nan 8.290 nan 0.000 0.513 25 K N -1.223 118.794 120.400 -0.637 0.000 2.258 25 K HA 0.638 4.958 4.320 -0.000 0.000 0.236 25 K C -0.762 175.343 176.600 -0.825 0.000 1.008 25 K CA -0.483 55.345 56.287 -0.765 0.000 0.869 25 K CB 1.946 33.935 32.500 -0.851 0.000 1.171 25 K HN 0.403 nan 8.250 nan 0.000 0.447 26 S N 0.733 116.159 115.700 -0.457 0.000 2.541 26 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 26 S C -1.575 173.069 174.600 0.073 0.000 1.112 26 S CA -0.736 57.370 58.200 -0.158 0.000 0.925 26 S CB 0.597 63.709 63.200 -0.147 0.000 1.067 26 S HN 0.441 nan 8.310 nan 0.000 0.479 27 L N 3.522 124.869 121.223 0.207 0.000 2.393 27 L HA 0.687 5.026 4.340 -0.000 0.000 0.260 27 L C -0.928 176.016 176.870 0.122 0.000 1.002 27 L CA -0.709 54.227 54.840 0.160 0.000 0.818 27 L CB 2.283 44.443 42.059 0.168 0.000 1.369 27 L HN 0.799 nan 8.230 nan 0.000 0.412 28 Q N 1.036 120.892 119.800 0.093 0.000 2.482 28 Q HA 0.581 4.921 4.340 -0.000 0.000 0.286 28 Q C -1.945 174.109 176.000 0.090 0.000 1.007 28 Q CA -0.979 54.889 55.803 0.108 0.000 0.801 28 Q CB 2.716 31.512 28.738 0.096 0.000 1.455 28 Q HN 0.666 nan 8.270 nan 0.000 0.398 29 N N -0.741 118.029 118.700 0.117 0.000 3.343 29 N HA 0.198 4.938 4.740 -0.000 0.000 0.330 29 N C 0.011 175.573 175.510 0.086 0.000 1.560 29 N CA -0.664 52.433 53.050 0.079 0.000 0.752 29 N CB 0.530 39.053 38.487 0.060 0.000 1.863 29 N HN 0.751 nan 8.380 nan 0.000 0.636 30 E N -1.685 118.538 120.200 0.038 0.000 2.209 30 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 30 E C 0.335 177.054 176.600 0.199 0.000 0.993 30 E CA 1.317 57.759 56.400 0.069 0.000 0.819 30 E CB -0.090 29.607 29.700 -0.005 0.000 0.745 30 E HN 0.444 nan 8.360 nan 0.000 0.477 31 Y N -1.758 118.505 120.300 -0.062 0.000 2.503 31 Y HA 0.199 4.749 4.550 -0.000 0.000 0.277 31 Y C 0.146 175.746 175.900 -0.500 0.000 1.102 31 Y CA 0.147 58.071 58.100 -0.295 0.000 1.261 31 Y CB 0.548 38.771 38.460 -0.395 0.000 1.096 31 Y HN -0.155 nan 8.280 nan 0.000 0.546 32 F N -1.542 118.527 119.950 0.198 0.000 2.578 32 F HA 0.539 5.065 4.527 -0.000 0.000 0.311 32 F C -0.488 175.366 175.800 0.090 0.000 1.094 32 F CA -1.625 56.446 58.000 0.118 0.000 0.923 32 F CB 1.510 40.569 39.000 0.098 0.000 1.230 32 F HN -0.580 nan 8.300 nan 0.000 0.450 33 V N 3.411 123.500 119.914 0.292 0.000 2.472 33 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 33 V C -0.619 175.596 176.094 0.201 0.000 1.037 33 V CA -0.728 61.694 62.300 0.204 0.000 0.908 33 V CB 1.744 33.661 31.823 0.157 0.000 0.985 33 V HN 0.517 nan 8.190 nan 0.000 0.454 34 V N 6.202 126.218 119.914 0.170 0.000 2.531 34 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 34 V C -0.373 175.855 176.094 0.223 0.000 1.034 34 V CA -0.505 61.897 62.300 0.171 0.000 0.865 34 V CB 1.779 33.671 31.823 0.116 0.000 0.995 34 V HN 0.619 nan 8.190 nan 0.000 0.424 35 L N 6.110 127.443 121.223 0.184 0.000 2.307 35 L HA 0.752 5.092 4.340 -0.000 0.000 0.284 35 L C -0.756 176.220 176.870 0.176 0.000 1.023 35 L CA -0.426 54.457 54.840 0.070 0.000 0.810 35 L CB 1.389 43.467 42.059 0.030 0.000 1.231 35 L HN 0.743 nan 8.230 nan 0.000 0.423 36 F N 0.987 120.936 119.950 -0.000 0.000 2.619 36 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 36 F C -0.746 175.124 175.800 0.116 0.000 1.097 36 F CA -1.043 56.991 58.000 0.058 0.000 0.953 36 F CB 1.664 40.653 39.000 -0.018 0.000 1.287 36 F HN 0.442 nan 8.300 nan 0.000 0.446 37 R N 2.454 123.148 120.500 0.324 0.000 2.651 37 R HA 0.438 4.778 4.340 -0.000 0.000 0.278 37 R C -1.532 174.919 176.300 0.251 0.000 1.010 37 R CA -0.898 55.327 56.100 0.207 0.000 0.896 37 R CB 2.057 32.388 30.300 0.052 0.000 1.211 37 R HN 0.894 nan 8.270 nan 0.000 0.456 38 K N 2.409 122.872 120.400 0.106 0.000 2.451 38 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 38 K C 0.458 176.974 176.600 -0.140 0.000 1.020 38 K CA 0.265 56.427 56.287 -0.209 0.000 1.008 38 K CB 0.491 32.867 32.500 -0.208 0.000 0.917 38 K HN 0.630 nan 8.250 nan 0.000 0.478 39 N N 1.893 120.473 118.700 -0.200 0.000 2.220 39 N HA 0.049 4.788 4.740 -0.000 0.000 0.195 39 N C 0.554 175.968 175.510 -0.160 0.000 1.123 39 N CA 0.313 53.279 53.050 -0.141 0.000 0.874 39 N CB 0.554 38.968 38.487 -0.122 0.000 0.995 39 N HN 0.718 nan 8.380 nan 0.000 0.498 43 Y N -1.277 119.033 120.300 0.017 0.000 2.588 43 Y HA 0.771 5.321 4.550 -0.000 0.000 0.343 43 Y C -0.476 175.475 175.900 0.085 0.000 1.065 43 Y CA -1.070 57.060 58.100 0.049 0.000 1.038 43 Y CB 1.039 39.531 38.460 0.054 0.000 1.297 43 Y HN -0.322 nan 8.280 nan 0.000 0.467 44 S N 1.763 117.658 115.700 0.324 0.000 2.608 44 S HA 0.682 5.152 4.470 -0.000 0.000 0.291 44 S C -0.695 174.190 174.600 0.475 0.000 1.146 44 S CA -1.045 57.358 58.200 0.338 0.000 1.043 44 S CB 0.972 64.399 63.200 0.379 0.000 1.037 44 S HN 0.611 nan 8.310 nan 0.000 0.520 45 R N 0.831 121.531 120.500 0.334 0.000 2.621 45 R HA 0.541 4.881 4.340 -0.000 0.000 0.292 45 R C -1.452 174.825 176.300 -0.038 0.000 0.969 45 R CA -0.846 55.372 56.100 0.196 0.000 0.887 45 R CB 1.587 31.985 30.300 0.164 0.000 1.180 45 R HN 0.424 nan 8.270 nan 0.000 0.450 46 L N 0.998 122.001 121.223 -0.365 0.000 2.317 46 L HA 0.711 5.051 4.340 -0.000 0.000 0.281 46 L C -0.396 176.326 176.870 -0.248 0.000 1.024 46 L CA 0.077 54.592 54.840 -0.543 0.000 0.810 46 L CB 1.925 43.240 42.059 -1.240 0.000 1.240 46 L HN 0.738 nan 8.230 nan 0.000 0.427 47 G N 5.352 114.063 108.800 -0.148 0.000 2.524 47 G HA2 0.681 4.641 3.960 -0.000 0.000 0.310 47 G HA3 0.681 4.641 3.960 -0.000 0.000 0.310 47 G C -1.367 173.490 174.900 -0.073 0.000 1.279 47 G CA -0.580 44.475 45.100 -0.075 0.000 0.974 47 G HN 0.618 nan 8.290 nan 0.000 0.484 48 I N 1.108 121.633 120.570 -0.074 0.000 2.436 48 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 48 I C -0.660 175.403 176.117 -0.090 0.000 1.010 48 I CA -1.051 60.206 61.300 -0.073 0.000 1.098 48 I CB 2.377 40.327 38.000 -0.082 0.000 1.266 48 I HN 0.050 nan 8.210 nan 0.000 0.434 49 V N 7.084 126.947 119.914 -0.085 0.000 2.376 49 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 49 V C -0.161 175.853 176.094 -0.134 0.000 1.015 49 V CA -0.642 61.573 62.300 -0.142 0.000 0.834 49 V CB 1.873 33.577 31.823 -0.198 0.000 1.001 49 V HN 0.422 nan 8.190 nan 0.000 0.428 50 V N 5.683 125.495 119.914 -0.171 0.000 2.347 50 V HA 0.369 4.489 4.120 -0.000 0.000 0.280 50 V C 0.410 176.428 176.094 -0.127 0.000 1.021 50 V CA -1.030 61.142 62.300 -0.214 0.000 0.847 50 V CB 1.371 33.007 31.823 -0.313 0.000 0.990 50 V HN 0.794 nan 8.190 nan 0.000 0.444 51 K N 2.913 123.271 120.400 -0.070 0.000 2.319 51 K HA 0.172 4.492 4.320 -0.000 0.000 0.265 51 K C 1.128 177.734 176.600 0.010 0.000 1.000 51 K CA -0.376 55.897 56.287 -0.025 0.000 0.943 51 K CB 0.990 33.495 32.500 0.010 0.000 0.950 51 K HN 0.457 nan 8.250 nan 0.000 0.485 52 R N 2.466 122.966 120.500 -0.000 0.000 2.105 52 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 52 R C 1.663 177.985 176.300 0.037 0.000 1.135 52 R CA 1.947 58.054 56.100 0.012 0.000 0.967 52 R CB -0.047 30.249 30.300 -0.007 0.000 0.861 52 R HN 0.632 nan 8.270 nan 0.000 0.442 53 K N -1.147 119.274 120.400 0.035 0.000 2.515 53 K HA -0.132 4.188 4.320 -0.000 0.000 0.196 53 K C 1.667 178.285 176.600 0.030 0.000 1.038 53 K CA 1.081 57.380 56.287 0.021 0.000 0.967 53 K CB -0.413 32.092 32.500 0.009 0.000 0.780 53 K HN 0.182 nan 8.250 nan 0.000 0.483 54 F N 1.891 121.792 119.950 -0.082 0.000 2.216 54 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 54 F C 0.970 176.709 175.800 -0.101 0.000 1.085 54 F CA 1.628 59.559 58.000 -0.116 0.000 1.326 54 F CB 0.231 39.134 39.000 -0.161 0.000 1.027 54 F HN 0.275 nan 8.300 nan 0.000 0.497 55 G N -0.356 108.489 108.800 0.075 0.000 2.337 55 G HA2 0.114 4.074 3.960 -0.000 0.000 0.298 55 G HA3 0.114 4.074 3.960 -0.000 0.000 0.298 55 G C -1.318 173.614 174.900 0.052 0.000 1.335 55 G CA -1.062 44.043 45.100 0.009 0.000 0.875 55 G HN 0.010 nan 8.290 nan 0.000 0.579 56 K N -0.218 120.197 120.400 0.026 0.000 2.156 56 K HA 0.443 4.763 4.320 -0.000 0.000 0.242 56 K C 1.846 178.469 176.600 0.039 0.000 1.033 56 K CA 0.212 56.514 56.287 0.025 0.000 0.878 56 K CB 0.815 33.322 32.500 0.012 0.000 1.057 56 K HN 0.690 nan 8.250 nan 0.000 0.505 57 A N 1.156 123.990 122.820 0.025 0.000 1.917 57 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 57 A C 2.171 179.774 177.584 0.032 0.000 1.182 57 A CA 2.291 54.341 52.037 0.022 0.000 0.633 57 A CB -0.920 18.086 19.000 0.010 0.000 0.819 57 A HN 0.819 nan 8.150 nan 0.000 0.448 58 T N -1.001 113.574 114.554 0.035 0.000 2.788 58 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 58 T C 2.047 176.789 174.700 0.070 0.000 1.044 58 T CA 1.573 63.699 62.100 0.042 0.000 1.139 58 T CB -0.204 68.684 68.868 0.033 0.000 0.867 58 T HN 0.579 nan 8.240 nan 0.000 0.454 59 R N 0.765 121.322 120.500 0.095 0.000 2.075 59 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 59 R C 2.602 179.025 176.300 0.205 0.000 1.126 59 R CA 1.033 57.242 56.100 0.181 0.000 0.963 59 R CB 0.008 30.401 30.300 0.156 0.000 0.858 59 R HN 0.296 nan 8.270 nan 0.000 0.435 60 R N 0.034 120.612 120.500 0.129 0.000 2.092 60 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 60 R C 1.864 178.139 176.300 -0.043 0.000 1.119 60 R CA 1.294 57.392 56.100 -0.004 0.000 0.970 60 R CB -0.328 29.961 30.300 -0.020 0.000 0.864 60 R HN 0.292 nan 8.270 nan 0.000 0.440 61 N N 1.142 119.848 118.700 0.011 0.000 2.166 61 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 61 N C 1.594 177.130 175.510 0.044 0.000 1.019 61 N CA 1.147 54.209 53.050 0.019 0.000 0.856 61 N CB -0.139 38.368 38.487 0.033 0.000 0.993 61 N HN 0.258 nan 8.380 nan 0.000 0.426 62 K N 0.899 121.338 120.400 0.065 0.000 2.057 62 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 62 K C 1.944 178.566 176.600 0.037 0.000 1.050 62 K CA 0.557 56.878 56.287 0.056 0.000 0.935 62 K CB -0.129 32.398 32.500 0.046 0.000 0.715 62 K HN 0.036 nan 8.250 nan 0.000 0.439 63 L N 1.684 122.901 121.223 -0.009 0.000 2.012 63 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 63 L C 1.786 178.668 176.870 0.019 0.000 1.073 63 L CA 1.987 56.734 54.840 -0.156 0.000 0.748 63 L CB -0.605 41.038 42.059 -0.695 0.000 0.891 63 L HN 0.233 nan 8.230 nan 0.000 0.431 64 K N -0.515 119.870 120.400 -0.025 0.000 2.032 64 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 64 K C 2.158 178.839 176.600 0.136 0.000 1.048 64 K CA 1.865 58.167 56.287 0.024 0.000 0.927 64 K CB -0.257 32.231 32.500 -0.019 0.000 0.712 64 K HN 0.286 nan 8.250 nan 0.000 0.441 65 R N 0.110 120.719 120.500 0.181 0.000 2.083 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 65 R C 1.831 178.396 176.300 0.441 0.000 1.137 65 R CA 1.763 58.021 56.100 0.263 0.000 0.951 65 R CB -0.206 30.248 30.300 0.258 0.000 0.851 65 R HN 0.237 nan 8.270 nan 0.000 0.434 66 W N 0.195 121.651 121.300 0.259 0.000 2.333 66 W HA -0.139 4.520 4.660 -0.000 0.000 0.316 66 W C 2.226 178.939 176.519 0.323 0.000 1.215 66 W CA 0.737 58.331 57.345 0.416 0.000 1.278 66 W CB -1.076 28.695 29.460 0.519 0.000 1.154 66 W HN -0.049 nan 8.180 nan 0.000 0.486 67 V N 0.449 120.615 119.914 0.420 0.000 2.343 67 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 67 V C 2.452 178.657 176.094 0.185 0.000 1.051 67 V CA 1.847 64.275 62.300 0.213 0.000 1.036 67 V CB -0.743 31.140 31.823 0.100 0.000 0.654 67 V HN 0.129 nan 8.190 nan 0.000 0.451 68 R N -0.247 120.361 120.500 0.182 0.000 2.081 68 R HA -0.163 4.176 4.340 -0.000 0.000 0.235 68 R C 2.333 178.765 176.300 0.221 0.000 1.131 68 R CA 1.613 57.812 56.100 0.165 0.000 0.960 68 R CB -0.264 30.106 30.300 0.117 0.000 0.856 68 R HN 0.635 nan 8.270 nan 0.000 0.436 69 E N 0.551 120.896 120.200 0.242 0.000 2.058 69 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 69 E C 2.020 178.762 176.600 0.236 0.000 0.997 69 E CA 1.404 57.941 56.400 0.229 0.000 0.801 69 E CB -0.208 29.623 29.700 0.219 0.000 0.746 69 E HN 0.311 nan 8.360 nan 0.000 0.450 70 I N 0.347 121.074 120.570 0.262 0.000 2.208 70 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 70 I C 2.272 178.437 176.117 0.080 0.000 1.097 70 I CA 1.037 62.404 61.300 0.112 0.000 1.363 70 I CB -0.247 37.737 38.000 -0.026 0.000 1.051 70 I HN 0.067 nan 8.210 nan 0.000 0.413 71 F N 1.613 121.559 119.950 -0.007 0.000 2.075 71 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 71 F C 2.824 178.626 175.800 0.004 0.000 1.113 71 F CA 1.894 59.885 58.000 -0.016 0.000 1.218 71 F CB -0.247 38.749 39.000 -0.008 0.000 0.984 71 F HN -0.155 nan 8.300 nan 0.000 0.472 72 R N 0.192 120.804 120.500 0.187 0.000 2.092 72 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 72 R C 2.216 178.525 176.300 0.016 0.000 1.119 72 R CA 1.424 57.585 56.100 0.102 0.000 0.970 72 R CB -0.216 30.168 30.300 0.141 0.000 0.864 72 R HN 0.229 nan 8.270 nan 0.000 0.440 73 R N -0.313 120.206 120.500 0.032 0.000 2.240 73 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 73 R C 0.405 176.692 176.300 -0.023 0.000 1.011 73 R CA 0.671 56.785 56.100 0.023 0.000 1.007 73 R CB 0.242 30.583 30.300 0.069 0.000 0.911 73 R HN 0.286 nan 8.270 nan 0.000 0.468 74 N N 0.296 118.948 118.700 -0.081 0.000 2.365 74 N HA 0.035 4.775 4.740 -0.000 0.000 0.257 74 N C 0.304 175.696 175.510 -0.195 0.000 1.287 74 N CA -0.022 52.955 53.050 -0.122 0.000 0.882 74 N CB 0.984 39.389 38.487 -0.136 0.000 1.250 74 N HN 0.081 nan 8.380 nan 0.000 0.507 75 K N 0.989 121.257 120.400 -0.220 0.000 2.209 75 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 75 K C 1.846 178.329 176.600 -0.194 0.000 1.048 75 K CA 1.082 57.185 56.287 -0.307 0.000 0.940 75 K CB -0.009 32.335 32.500 -0.260 0.000 0.729 75 K HN 0.178 nan 8.250 nan 0.000 0.451 76 G N 0.143 108.869 108.800 -0.123 0.000 2.471 76 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 76 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 76 G C 1.186 176.037 174.900 -0.082 0.000 1.125 76 G CA 1.009 46.060 45.100 -0.081 0.000 0.775 76 G HN 0.313 nan 8.290 nan 0.000 0.548 77 V N -1.992 117.857 119.914 -0.108 0.000 3.621 77 V HA 0.455 4.574 4.120 -0.000 0.000 0.285 77 V C 0.863 176.885 176.094 -0.120 0.000 1.346 77 V CA -0.570 61.671 62.300 -0.099 0.000 1.104 77 V CB -0.269 31.496 31.823 -0.097 0.000 0.913 77 V HN 0.158 nan 8.190 nan 0.000 0.432 78 I N 2.823 123.298 120.570 -0.158 0.000 2.416 78 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 78 I C -2.049 174.021 176.117 -0.078 0.000 1.051 78 I CA -1.736 59.465 61.300 -0.166 0.000 1.375 78 I CB 0.832 38.645 38.000 -0.312 0.000 1.407 78 I HN 0.093 nan 8.210 nan 0.000 0.516 79 P HA -0.018 nan 4.420 nan 0.000 0.265 79 P C -0.897 176.517 177.300 0.189 0.000 1.187 79 P CA -0.065 63.063 63.100 0.046 0.000 0.766 79 P CB 0.322 31.997 31.700 -0.042 0.000 0.820 80 K N 1.567 122.081 120.400 0.189 0.000 2.098 80 K HA 0.560 4.880 4.320 -0.000 0.000 0.258 80 K C 0.614 177.269 176.600 0.093 0.000 0.973 80 K CA -0.421 55.957 56.287 0.151 0.000 0.898 80 K CB 0.609 33.157 32.500 0.080 0.000 1.057 80 K HN 0.630 nan 8.250 nan 0.000 0.447 81 G N 1.223 110.008 108.800 -0.024 0.000 2.132 81 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 81 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 81 G C -0.807 173.797 174.900 -0.494 0.000 1.000 81 G CA -0.183 44.751 45.100 -0.278 0.000 0.693 81 G HN 0.485 nan 8.290 nan 0.000 0.515 82 F N 0.274 120.242 119.950 0.031 0.000 2.551 82 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 82 F C -0.163 175.688 175.800 0.085 0.000 1.089 82 F CA -1.163 56.881 58.000 0.073 0.000 0.915 82 F CB 1.734 40.797 39.000 0.104 0.000 1.186 82 F HN -0.139 nan 8.300 nan 0.000 0.456 83 D N 3.378 123.927 120.400 0.248 0.000 2.295 83 D HA 0.447 5.087 4.640 -0.000 0.000 0.248 83 D C -0.381 176.059 176.300 0.233 0.000 1.154 83 D CA 0.273 54.385 54.000 0.186 0.000 0.857 83 D CB 1.213 42.081 40.800 0.113 0.000 1.117 83 D HN 0.290 nan 8.370 nan 0.000 0.468 84 I N 1.967 122.642 120.570 0.176 0.000 2.418 84 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 84 I C -0.479 175.682 176.117 0.074 0.000 1.008 84 I CA -0.998 60.398 61.300 0.159 0.000 1.104 84 I CB 2.078 40.166 38.000 0.146 0.000 1.264 84 I HN -0.088 nan 8.210 nan 0.000 0.438 85 V N 7.067 127.052 119.914 0.119 0.000 2.370 85 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 85 V C 0.042 176.193 176.094 0.094 0.000 1.023 85 V CA -0.696 61.671 62.300 0.112 0.000 0.857 85 V CB 1.793 33.745 31.823 0.216 0.000 0.985 85 V HN 0.394 nan 8.190 nan 0.000 0.443 86 V N 6.740 126.674 119.914 0.033 0.000 2.427 86 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 86 V C -0.176 175.971 176.094 0.090 0.000 1.034 86 V CA -0.343 61.973 62.300 0.027 0.000 0.893 86 V CB 1.638 33.398 31.823 -0.105 0.000 0.982 86 V HN 0.709 nan 8.190 nan 0.000 0.452 87 I N 7.083 127.761 120.570 0.180 0.000 2.468 87 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 87 I C -2.493 173.742 176.117 0.198 0.000 1.038 87 I CA -1.941 59.446 61.300 0.146 0.000 1.083 87 I CB 2.505 40.593 38.000 0.147 0.000 1.223 87 I HN 0.429 nan 8.210 nan 0.000 0.443 88 P HA 0.246 nan 4.420 nan 0.000 0.271 88 P C -0.737 176.533 177.300 -0.050 0.000 1.218 88 P CA -0.239 62.796 63.100 -0.108 0.000 0.780 88 P CB 0.922 32.392 31.700 -0.384 0.000 0.901 89 R N 0.879 121.329 120.500 -0.083 0.000 2.607 89 R HA 0.226 4.566 4.340 -0.000 0.000 0.261 89 R C 1.737 178.043 176.300 0.010 0.000 1.051 89 R CA -0.808 55.292 56.100 -0.000 0.000 1.110 89 R CB 0.431 30.743 30.300 0.021 0.000 1.158 89 R HN 0.208 nan 8.270 nan 0.000 0.543 90 K N 1.018 121.432 120.400 0.024 0.000 2.074 90 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 90 K C 1.899 178.483 176.600 -0.026 0.000 1.048 90 K CA 2.015 58.303 56.287 0.002 0.000 0.926 90 K CB -0.277 32.227 32.500 0.008 0.000 0.713 90 K HN 0.516 nan 8.250 nan 0.000 0.444 91 K N 0.068 120.470 120.400 0.004 0.000 2.097 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 91 K C 2.162 178.714 176.600 -0.079 0.000 1.050 91 K CA 1.424 57.724 56.287 0.022 0.000 0.938 91 K CB -0.220 32.356 32.500 0.128 0.000 0.718 91 K HN 0.142 nan 8.250 nan 0.000 0.442 92 L N 0.884 121.970 121.223 -0.228 0.000 2.093 92 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 92 L C 2.242 178.970 176.870 -0.237 0.000 1.085 92 L CA 1.702 56.236 54.840 -0.509 0.000 0.755 92 L CB -0.751 40.888 42.059 -0.700 0.000 0.904 92 L HN 0.141 nan 8.230 nan 0.000 0.435 93 S N -0.670 114.918 115.700 -0.186 0.000 2.368 93 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 93 S C 2.061 176.479 174.600 -0.304 0.000 1.030 93 S CA 1.579 59.476 58.200 -0.505 0.000 0.999 93 S CB -0.330 62.574 63.200 -0.494 0.000 0.844 93 S HN 0.681 nan 8.310 nan 0.000 0.459 94 E N 0.323 120.423 120.200 -0.167 0.000 2.110 94 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 94 E C 1.571 178.137 176.600 -0.058 0.000 0.988 94 E CA 1.327 57.668 56.400 -0.098 0.000 0.804 94 E CB -0.084 29.588 29.700 -0.048 0.000 0.745 94 E HN 0.656 nan 8.360 nan 0.000 0.458 95 E N -0.744 119.431 120.200 -0.042 0.000 2.474 95 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 95 E C 1.108 177.730 176.600 0.037 0.000 1.039 95 E CA -0.309 56.096 56.400 0.009 0.000 0.881 95 E CB 0.065 29.792 29.700 0.045 0.000 0.970 95 E HN 0.273 nan 8.360 nan 0.000 0.486 96 F N 2.610 122.455 119.950 -0.174 0.000 2.293 96 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 96 F C 1.916 177.645 175.800 -0.118 0.000 1.086 96 F CA 1.156 59.056 58.000 -0.167 0.000 1.375 96 F CB 0.343 39.193 39.000 -0.251 0.000 1.045 96 F HN -0.095 nan 8.300 nan 0.000 0.516 97 E N -0.046 120.087 120.200 -0.112 0.000 2.358 97 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 97 E C 2.322 178.865 176.600 -0.096 0.000 1.010 97 E CA 1.009 57.311 56.400 -0.164 0.000 0.856 97 E CB -0.337 29.309 29.700 -0.089 0.000 0.795 97 E HN 0.553 nan 8.360 nan 0.000 0.504 98 R N 0.640 121.121 120.500 -0.032 0.000 2.344 98 R HA 0.212 4.552 4.340 -0.000 0.000 0.209 98 R C 1.092 177.444 176.300 0.087 0.000 0.886 98 R CA 0.282 56.398 56.100 0.026 0.000 1.040 98 R CB -0.466 29.855 30.300 0.035 0.000 1.114 98 R HN 0.041 nan 8.270 nan 0.000 0.547 99 V N 3.169 123.158 119.914 0.125 0.000 2.811 99 V HA 0.241 4.361 4.120 -0.000 0.000 0.302 99 V C -0.784 175.498 176.094 0.313 0.000 1.063 99 V CA -0.552 61.887 62.300 0.231 0.000 1.088 99 V CB 1.395 33.392 31.823 0.291 0.000 0.982 99 V HN 0.724 nan 8.190 nan 0.000 0.485 100 D N 4.401 124.975 120.400 0.289 0.000 2.312 100 D HA 0.010 4.650 4.640 -0.000 0.000 0.248 100 D C 0.814 177.281 176.300 0.279 0.000 1.086 100 D CA -0.459 53.713 54.000 0.287 0.000 0.948 100 D CB 1.092 42.023 40.800 0.219 0.000 1.162 100 D HN 0.465 nan 8.370 nan 0.000 0.446 101 F N 0.402 120.264 119.950 -0.147 0.000 2.154 101 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 101 F C 1.872 177.641 175.800 -0.052 0.000 1.087 101 F CA 1.193 58.856 58.000 -0.561 0.000 1.274 101 F CB -0.063 38.379 39.000 -0.930 0.000 1.009 101 F HN 0.509 nan 8.300 nan 0.000 0.485 102 W N 0.819 122.087 121.300 -0.054 0.000 2.425 102 W HA -0.165 4.495 4.660 -0.000 0.000 0.277 102 W C 1.997 178.461 176.519 -0.093 0.000 1.231 102 W CA 1.735 59.021 57.345 -0.098 0.000 1.248 102 W CB -0.376 29.100 29.460 0.026 0.000 1.117 102 W HN -0.035 nan 8.180 nan 0.000 0.568 103 T N 0.389 115.032 114.554 0.149 0.000 2.857 103 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 103 T C 1.807 176.578 174.700 0.118 0.000 1.048 103 T CA 1.330 63.503 62.100 0.122 0.000 1.139 103 T CB -0.445 68.547 68.868 0.206 0.000 0.874 103 T HN -0.110 nan 8.240 nan 0.000 0.455 104 V N 1.586 121.598 119.914 0.163 0.000 2.358 104 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 104 V C 2.602 178.707 176.094 0.018 0.000 1.047 104 V CA 1.598 64.072 62.300 0.291 0.000 1.035 104 V CB -0.608 31.468 31.823 0.422 0.000 0.658 104 V HN 0.370 nan 8.190 nan 0.000 0.452 105 R N 0.301 120.548 120.500 -0.422 0.000 2.080 105 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 105 R C 2.394 178.462 176.300 -0.388 0.000 1.137 105 R CA 2.328 58.069 56.100 -0.599 0.000 0.943 105 R CB -0.339 29.310 30.300 -1.085 0.000 0.846 105 R HN 0.662 nan 8.270 nan 0.000 0.431 106 E N 0.128 120.119 120.200 -0.347 0.000 2.058 106 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 106 E C 1.748 178.282 176.600 -0.111 0.000 0.997 106 E CA 1.284 57.550 56.400 -0.222 0.000 0.801 106 E CB 0.170 29.785 29.700 -0.143 0.000 0.746 106 E HN 0.192 nan 8.360 nan 0.000 0.450 107 K N 0.350 120.734 120.400 -0.027 0.000 2.097 107 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 107 K C 2.225 178.874 176.600 0.081 0.000 1.050 107 K CA 0.593 56.907 56.287 0.045 0.000 0.938 107 K CB -0.413 32.139 32.500 0.087 0.000 0.718 107 K HN 0.205 nan 8.250 nan 0.000 0.442 108 L N 1.291 122.541 121.223 0.045 0.000 2.044 108 L HA -0.046 4.293 4.340 -0.000 0.000 0.205 108 L C 2.081 178.851 176.870 -0.166 0.000 1.075 108 L CA 1.327 56.065 54.840 -0.171 0.000 0.747 108 L CB -0.493 41.318 42.059 -0.413 0.000 0.903 108 L HN 0.041 nan 8.230 nan 0.000 0.435 109 L N -0.201 120.923 121.223 -0.165 0.000 2.131 109 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 109 L C 2.450 179.243 176.870 -0.130 0.000 1.092 109 L CA 1.357 56.101 54.840 -0.160 0.000 0.759 109 L CB -0.852 41.094 42.059 -0.188 0.000 0.903 109 L HN 0.502 nan 8.230 nan 0.000 0.435 110 N N 0.865 119.504 118.700 -0.103 0.000 2.104 110 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 110 N C 1.906 177.367 175.510 -0.083 0.000 1.024 110 N CA 1.388 54.389 53.050 -0.081 0.000 0.853 110 N CB 0.070 38.523 38.487 -0.057 0.000 1.008 110 N HN 0.331 nan 8.380 nan 0.000 0.424 111 L N 0.717 121.894 121.223 -0.076 0.000 2.044 111 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 111 L C 2.536 179.310 176.870 -0.161 0.000 1.075 111 L CA 0.621 55.410 54.840 -0.086 0.000 0.747 111 L CB -0.524 41.512 42.059 -0.039 0.000 0.903 111 L HN 0.137 nan 8.230 nan 0.000 0.435 112 L N -0.030 121.091 121.223 -0.169 0.000 2.079 112 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 112 L C 2.439 179.164 176.870 -0.242 0.000 1.081 112 L CA 1.438 56.151 54.840 -0.211 0.000 0.752 112 L CB -0.522 41.447 42.059 -0.150 0.000 0.896 112 L HN 0.249 nan 8.230 nan 0.000 0.433 113 K N -0.152 120.137 120.400 -0.184 0.000 2.442 113 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 113 K C 1.911 178.404 176.600 -0.179 0.000 1.042 113 K CA 0.685 56.874 56.287 -0.164 0.000 0.958 113 K CB 0.026 32.454 32.500 -0.120 0.000 0.766 113 K HN 0.241 nan 8.250 nan 0.000 0.474 114 R N 0.265 120.640 120.500 -0.208 0.000 2.317 114 R HA 0.197 4.537 4.340 -0.000 0.000 0.208 114 R C 0.174 176.288 176.300 -0.309 0.000 0.914 114 R CA -0.110 55.876 56.100 -0.191 0.000 1.060 114 R CB 0.263 30.482 30.300 -0.135 0.000 1.015 114 R HN 0.065 nan 8.270 nan 0.000 0.498 115 I N 2.037 122.298 120.570 -0.516 0.000 2.588 115 I HA -0.057 4.113 4.170 -0.000 0.000 0.283 115 I C 0.893 176.648 176.117 -0.603 0.000 1.119 115 I CA 0.904 61.645 61.300 -0.931 0.000 1.419 115 I CB 0.682 37.862 38.000 -1.366 0.000 1.394 115 I HN 0.308 nan 8.210 nan 0.000 0.562 116 E N 3.618 123.550 120.200 -0.446 0.000 2.594 116 E HA 0.270 4.620 4.350 -0.000 0.000 0.173 116 E C 0.024 176.767 176.600 0.239 0.000 0.905 116 E CA -0.413 55.938 56.400 -0.081 0.000 1.344 116 E CB 0.361 30.047 29.700 -0.023 0.000 1.156 116 E HN 0.676 nan 8.360 nan 0.000 0.578 117 G N 0.000 109.023 108.800 0.372 0.000 5.446 117 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 117 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 117 G CA 0.000 45.395 45.100 0.491 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925