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 3jt0_1_B DATA FIRST_RESID 24 DATA SEQUENCE ATGNVCIEEI DVDGKFIRLK NTSEQDQPXG GWEXIRKIGD TSVSYKYTSR DATA SEQUENCE YVLKAGQTVT IWAANAGVTA SPPTDLIWKN QNSWGTGEDV KVILKNSXGE DATA SEQUENCE EVAQRSTVF 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.594 177.584 0.016 0.000 1.274 24 A CA 0.000 52.049 52.037 0.020 0.000 0.836 24 A CB 0.000 19.009 19.000 0.015 0.000 0.831 25 T N -2.079 112.483 114.554 0.012 0.000 3.055 25 T HA 0.465 4.815 4.350 -0.000 0.000 0.265 25 T C 1.158 175.865 174.700 0.012 0.000 1.111 25 T CA 1.846 63.952 62.100 0.010 0.000 1.118 25 T CB 0.246 69.117 68.868 0.005 0.000 0.909 25 T HN 1.508 nan 8.240 nan 0.000 0.501 26 G N 0.066 108.876 108.800 0.016 0.000 3.000 26 G HA2 0.576 4.536 3.960 -0.000 0.000 0.170 26 G HA3 0.576 4.536 3.960 -0.000 0.000 0.170 26 G C -1.402 173.517 174.900 0.032 0.000 1.160 26 G CA -0.390 44.722 45.100 0.020 0.000 0.945 26 G HN 0.424 nan 8.290 nan 0.000 0.593 27 N N -2.289 116.434 118.700 0.037 0.000 3.717 27 N HA 0.123 4.863 4.740 -0.000 0.000 0.239 27 N C -1.871 173.676 175.510 0.063 0.000 1.388 27 N CA -0.354 52.734 53.050 0.064 0.000 0.828 27 N CB 1.290 39.819 38.487 0.069 0.000 1.468 27 N HN 0.343 nan 8.380 nan 0.000 0.445 28 V N 1.657 121.636 119.914 0.108 0.000 2.368 28 V HA 0.296 4.416 4.120 -0.000 0.000 0.266 28 V C 0.605 176.760 176.094 0.102 0.000 1.045 28 V CA -0.541 61.814 62.300 0.092 0.000 0.899 28 V CB 0.021 31.925 31.823 0.136 0.000 1.006 28 V HN 0.609 nan 8.190 nan 0.000 0.470 29 C N 6.870 126.209 119.300 0.065 0.000 2.366 29 C HA 0.624 5.084 4.460 -0.000 0.000 0.345 29 C C 0.258 175.287 174.990 0.065 0.000 1.209 29 C CA -0.826 58.230 59.018 0.063 0.000 2.050 29 C CB 0.376 28.144 27.740 0.047 0.000 2.359 29 C HN 0.799 nan 8.230 nan 0.000 0.527 30 I N 5.949 126.561 120.570 0.070 0.000 2.269 30 I HA 0.141 4.311 4.170 -0.000 0.000 0.293 30 I C 1.333 177.490 176.117 0.067 0.000 1.106 30 I CA 0.196 61.541 61.300 0.075 0.000 1.248 30 I CB 0.409 38.456 38.000 0.078 0.000 1.444 30 I HN 0.796 nan 8.210 nan 0.000 0.497 31 E N 4.559 124.798 120.200 0.066 0.000 2.017 31 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 31 E C 0.621 177.269 176.600 0.081 0.000 0.997 31 E CA 1.235 57.674 56.400 0.065 0.000 0.804 31 E CB 0.335 30.069 29.700 0.058 0.000 0.757 31 E HN 0.658 nan 8.360 nan 0.000 0.448 32 E N -0.229 120.036 120.200 0.108 0.000 2.335 32 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 32 E C -1.538 175.124 176.600 0.104 0.000 0.918 32 E CA -0.302 56.169 56.400 0.118 0.000 0.765 32 E CB 1.441 31.241 29.700 0.167 0.000 1.218 32 E HN -0.053 nan 8.360 nan 0.000 0.425 33 I N 3.597 124.196 120.570 0.049 0.000 2.330 33 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 33 I C -0.231 175.812 176.117 -0.124 0.000 1.025 33 I CA -0.812 60.514 61.300 0.043 0.000 1.197 33 I CB 1.053 39.139 38.000 0.142 0.000 1.358 33 I HN 0.596 nan 8.210 nan 0.000 0.467 34 D N 4.898 124.945 120.400 -0.587 0.000 2.658 34 D HA -0.117 4.523 4.640 -0.000 0.000 0.230 34 D C 1.048 177.133 176.300 -0.358 0.000 1.118 34 D CA 0.505 54.013 54.000 -0.820 0.000 0.848 34 D CB 1.339 41.163 40.800 -1.627 0.000 1.160 34 D HN 0.326 nan 8.370 nan 0.000 0.497 35 V N 3.326 123.120 119.914 -0.201 0.000 2.867 35 V HA -0.145 3.975 4.120 -0.000 0.000 0.260 35 V C 0.929 176.944 176.094 -0.131 0.000 1.099 35 V CA 1.820 64.079 62.300 -0.067 0.000 1.122 35 V CB -0.164 31.659 31.823 -0.001 0.000 0.708 35 V HN 0.563 nan 8.190 nan 0.000 0.490 36 D N -0.118 120.124 120.400 -0.264 0.000 2.360 36 D HA 0.220 4.860 4.640 -0.000 0.000 0.210 36 D C 1.640 177.590 176.300 -0.583 0.000 1.047 36 D CA 0.968 54.790 54.000 -0.296 0.000 0.854 36 D CB 0.605 41.290 40.800 -0.192 0.000 0.936 36 D HN 0.609 nan 8.370 nan 0.000 0.514 37 G N 1.864 110.081 108.800 -0.971 0.000 2.143 37 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.248 37 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.248 37 G C 1.058 175.171 174.900 -1.312 0.000 0.991 37 G CA 0.460 44.313 45.100 -2.078 0.000 0.689 37 G HN 0.339 nan 8.290 nan 0.000 0.522 38 K N -1.038 118.917 120.400 -0.742 0.000 2.361 38 K HA 0.422 4.741 4.320 -0.000 0.000 0.196 38 K C 0.624 177.183 176.600 -0.068 0.000 1.039 38 K CA 1.118 57.261 56.287 -0.241 0.000 1.001 38 K CB 0.207 32.770 32.500 0.105 0.000 0.795 38 K HN 0.888 nan 8.250 nan 0.000 0.495 39 F N -1.803 117.929 119.950 -0.363 0.000 2.807 39 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 39 F C -1.801 173.855 175.800 -0.241 0.000 1.162 39 F CA -1.695 56.054 58.000 -0.417 0.000 0.910 39 F CB 0.925 39.301 39.000 -1.041 0.000 1.314 39 F HN -0.347 nan 8.300 nan 0.000 0.454 40 I N 2.232 122.879 120.570 0.129 0.000 2.499 40 I HA 0.515 4.684 4.170 -0.000 0.000 0.288 40 I C -0.875 175.324 176.117 0.136 0.000 1.048 40 I CA -0.685 60.711 61.300 0.160 0.000 1.062 40 I CB 2.263 40.366 38.000 0.172 0.000 1.238 40 I HN 0.756 nan 8.210 nan 0.000 0.426 41 R N 6.831 127.434 120.500 0.170 0.000 2.562 41 R HA 0.803 5.143 4.340 -0.000 0.000 0.298 41 R C -1.731 174.605 176.300 0.060 0.000 0.961 41 R CA -0.521 55.613 56.100 0.056 0.000 0.881 41 R CB 1.531 31.843 30.300 0.020 0.000 1.159 41 R HN 0.606 nan 8.270 nan 0.000 0.450 42 L N 2.720 123.965 121.223 0.037 0.000 2.323 42 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 42 L C -0.643 176.239 176.870 0.021 0.000 1.012 42 L CA -1.039 53.827 54.840 0.042 0.000 0.820 42 L CB 2.163 44.251 42.059 0.048 0.000 1.334 42 L HN 0.588 nan 8.230 nan 0.000 0.427 43 K N 1.125 121.537 120.400 0.019 0.000 2.464 43 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 43 K C -1.253 175.344 176.600 -0.005 0.000 0.933 43 K CA -0.712 55.579 56.287 0.006 0.000 0.801 43 K CB 1.905 34.413 32.500 0.013 0.000 1.271 43 K HN 0.473 nan 8.250 nan 0.000 0.430 44 N N 2.171 120.858 118.700 -0.022 0.000 2.589 44 N HA 0.052 4.792 4.740 -0.000 0.000 0.232 44 N C 0.174 175.674 175.510 -0.016 0.000 1.015 44 N CA -0.198 52.833 53.050 -0.033 0.000 0.931 44 N CB 1.278 39.725 38.487 -0.067 0.000 1.150 44 N HN 0.710 nan 8.380 nan 0.000 0.512 45 T N -0.774 113.779 114.554 -0.001 0.000 3.113 45 T HA 0.024 4.374 4.350 -0.000 0.000 0.256 45 T C 0.896 175.597 174.700 0.001 0.000 1.131 45 T CA -0.005 62.097 62.100 0.003 0.000 1.074 45 T CB -0.279 68.597 68.868 0.012 0.000 0.944 45 T HN 0.374 nan 8.240 nan 0.000 0.516 46 S N 0.733 116.432 115.700 -0.002 0.000 2.652 46 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 46 S C 0.624 175.217 174.600 -0.011 0.000 1.243 46 S CA -0.907 57.291 58.200 -0.002 0.000 0.999 46 S CB 1.302 64.504 63.200 0.003 0.000 0.973 46 S HN 0.393 nan 8.310 nan 0.000 0.544 47 E N 0.493 120.688 120.200 -0.009 0.000 2.502 47 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 47 E C 0.156 176.744 176.600 -0.019 0.000 1.062 47 E CA 0.108 56.500 56.400 -0.013 0.000 0.867 47 E CB -0.005 29.690 29.700 -0.009 0.000 0.888 47 E HN 0.741 nan 8.360 nan 0.000 0.510 48 Q N 0.961 120.749 119.800 -0.021 0.000 2.312 48 Q HA 0.329 4.669 4.340 -0.000 0.000 0.263 48 Q C -0.935 175.038 176.000 -0.046 0.000 0.995 48 Q CA -1.038 54.749 55.803 -0.028 0.000 0.853 48 Q CB 1.389 30.117 28.738 -0.016 0.000 1.300 48 Q HN -0.224 nan 8.270 nan 0.000 0.448 49 D N 2.105 122.469 120.400 -0.060 0.000 2.419 49 D HA 0.016 4.656 4.640 -0.000 0.000 0.236 49 D C -0.551 175.685 176.300 -0.106 0.000 1.165 49 D CA 0.429 54.374 54.000 -0.093 0.000 0.882 49 D CB 0.629 41.370 40.800 -0.099 0.000 1.201 49 D HN 0.459 nan 8.370 nan 0.000 0.443 50 Q N 1.386 121.086 119.800 -0.167 0.000 2.397 50 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 50 Q C -2.758 173.054 176.000 -0.312 0.000 1.002 50 Q CA -1.793 53.881 55.803 -0.215 0.000 0.716 50 Q CB 1.563 30.136 28.738 -0.274 0.000 1.258 50 Q HN 0.057 nan 8.270 nan 0.000 0.477 54 G N 0.143 109.088 108.800 0.240 0.000 2.234 54 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 54 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 54 G C 0.569 175.648 174.900 0.298 0.000 0.987 54 G CA 0.556 45.787 45.100 0.219 0.000 0.625 54 G HN 0.986 nan 8.290 nan 0.000 0.532 55 W N 1.648 122.999 121.300 0.087 0.000 2.170 55 W HA 0.589 5.249 4.660 -0.000 0.000 0.342 55 W C 0.818 177.435 176.519 0.164 0.000 1.294 55 W CA 0.307 57.709 57.345 0.096 0.000 1.246 55 W CB 0.435 29.917 29.460 0.037 0.000 1.156 55 W HN 0.420 nan 8.180 nan 0.000 0.572 59 R N 5.694 126.346 120.500 0.254 0.000 2.215 59 R HA 0.462 4.802 4.340 -0.000 0.000 0.336 59 R C -0.909 175.370 176.300 -0.035 0.000 0.996 59 R CA -0.554 55.605 56.100 0.098 0.000 0.847 59 R CB 1.332 31.724 30.300 0.153 0.000 1.127 59 R HN 0.597 nan 8.270 nan 0.000 0.465 60 K N 5.904 126.239 120.400 -0.109 0.000 2.274 60 K HA 0.393 4.713 4.320 -0.000 0.000 0.262 60 K C -1.084 175.402 176.600 -0.190 0.000 0.961 60 K CA -0.544 55.675 56.287 -0.113 0.000 0.833 60 K CB 1.000 33.459 32.500 -0.067 0.000 1.102 60 K HN 0.551 nan 8.250 nan 0.000 0.436 61 I N 4.533 125.000 120.570 -0.172 0.000 2.497 61 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 61 I C 0.689 176.738 176.117 -0.114 0.000 1.060 61 I CA -0.513 60.674 61.300 -0.189 0.000 1.071 61 I CB 1.599 39.456 38.000 -0.238 0.000 1.216 61 I HN 1.041 nan 8.210 nan 0.000 0.442 62 G N 5.909 114.655 108.800 -0.090 0.000 2.602 62 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.310 62 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.310 62 G C 0.476 175.346 174.900 -0.049 0.000 1.183 62 G CA 1.013 46.078 45.100 -0.059 0.000 0.979 62 G HN 0.856 nan 8.290 nan 0.000 0.545 63 D N -0.231 120.144 120.400 -0.041 0.000 2.349 63 D HA 0.314 4.954 4.640 -0.000 0.000 0.214 63 D C 1.015 177.296 176.300 -0.031 0.000 1.063 63 D CA 1.180 55.162 54.000 -0.031 0.000 0.847 63 D CB 0.100 40.886 40.800 -0.023 0.000 0.933 63 D HN 0.501 nan 8.370 nan 0.000 0.513 64 T N 0.113 114.642 114.554 -0.042 0.000 2.794 64 T HA 0.555 4.905 4.350 -0.000 0.000 0.280 64 T C -0.629 174.046 174.700 -0.041 0.000 0.987 64 T CA -0.600 61.477 62.100 -0.038 0.000 0.993 64 T CB 1.575 70.416 68.868 -0.044 0.000 0.939 64 T HN -0.113 nan 8.240 nan 0.000 0.449 65 S N 2.326 118.017 115.700 -0.014 0.000 2.605 65 S HA 0.567 5.037 4.470 -0.000 0.000 0.308 65 S C -0.474 174.157 174.600 0.052 0.000 1.113 65 S CA -0.694 57.512 58.200 0.009 0.000 1.049 65 S CB 1.174 64.383 63.200 0.015 0.000 1.001 65 S HN 0.490 nan 8.310 nan 0.000 0.480 66 V N 3.460 123.434 119.914 0.099 0.000 2.448 66 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 66 V C -0.009 176.322 176.094 0.395 0.000 1.025 66 V CA -0.813 61.608 62.300 0.202 0.000 0.859 66 V CB 1.816 33.717 31.823 0.130 0.000 0.988 66 V HN 0.925 nan 8.190 nan 0.000 0.431 67 S N 4.134 120.027 115.700 0.322 0.000 2.489 67 S HA 0.669 5.139 4.470 -0.000 0.000 0.291 67 S C -0.990 173.717 174.600 0.177 0.000 1.151 67 S CA -0.638 57.706 58.200 0.240 0.000 1.082 67 S CB 1.187 64.453 63.200 0.110 0.000 1.019 67 S HN 0.662 nan 8.310 nan 0.000 0.492 68 Y N 2.480 122.623 120.300 -0.263 0.000 2.330 68 Y HA 0.504 5.054 4.550 -0.000 0.000 0.336 68 Y C -0.510 175.144 175.900 -0.410 0.000 1.036 68 Y CA -0.746 56.955 58.100 -0.665 0.000 1.125 68 Y CB 0.912 38.492 38.460 -1.468 0.000 1.194 68 Y HN 0.522 nan 8.280 nan 0.000 0.469 69 K N 6.824 126.687 120.400 -0.895 0.000 2.307 69 K HA 0.192 4.512 4.320 -0.000 0.000 0.263 69 K C -1.370 174.754 176.600 -0.793 0.000 0.973 69 K CA -0.631 55.324 56.287 -0.554 0.000 0.846 69 K CB 1.072 33.400 32.500 -0.287 0.000 1.100 69 K HN 0.676 nan 8.250 nan 0.000 0.438 70 Y N 1.143 121.237 120.300 -0.344 0.000 2.411 70 Y HA -0.053 4.497 4.550 -0.000 0.000 0.333 70 Y C 1.610 177.424 175.900 -0.144 0.000 1.186 70 Y CA 0.351 58.305 58.100 -0.244 0.000 1.381 70 Y CB 0.436 38.852 38.460 -0.074 0.000 1.273 70 Y HN 0.520 nan 8.280 nan 0.000 0.546 71 T N -1.700 112.872 114.554 0.030 0.000 2.898 71 T HA 0.053 4.403 4.350 -0.000 0.000 0.301 71 T C 1.292 176.067 174.700 0.124 0.000 1.049 71 T CA -0.240 61.892 62.100 0.052 0.000 1.095 71 T CB 0.981 69.884 68.868 0.058 0.000 0.976 71 T HN 0.763 nan 8.240 nan 0.000 0.539 72 S N 1.581 117.331 115.700 0.082 0.000 2.420 72 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 72 S C 1.665 176.312 174.600 0.079 0.000 1.023 72 S CA 0.683 58.931 58.200 0.081 0.000 0.991 72 S CB -0.460 62.773 63.200 0.054 0.000 0.792 72 S HN 0.793 nan 8.310 nan 0.000 0.488 73 R N -0.937 119.614 120.500 0.084 0.000 2.362 73 R HA 0.285 4.625 4.340 -0.000 0.000 0.227 73 R C -0.337 175.990 176.300 0.045 0.000 0.905 73 R CA -0.364 55.766 56.100 0.050 0.000 1.067 73 R CB 0.049 30.369 30.300 0.033 0.000 1.078 73 R HN 0.492 nan 8.270 nan 0.000 0.516 74 Y N 1.368 121.673 120.300 0.008 0.000 2.620 74 Y HA 0.042 4.592 4.550 -0.000 0.000 0.330 74 Y C -0.370 175.482 175.900 -0.079 0.000 1.186 74 Y CA 0.189 58.289 58.100 0.001 0.000 1.467 74 Y CB 0.571 39.080 38.460 0.082 0.000 1.262 74 Y HN -0.311 nan 8.280 nan 0.000 0.550 75 V N 7.945 127.334 119.914 -0.876 0.000 2.656 75 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 75 V C -1.135 174.492 176.094 -0.780 0.000 1.051 75 V CA -1.045 60.884 62.300 -0.618 0.000 0.893 75 V CB 1.712 33.322 31.823 -0.355 0.000 0.999 75 V HN 0.603 nan 8.190 nan 0.000 0.426 76 L N 5.624 126.574 121.223 -0.455 0.000 2.283 76 L HA 0.504 4.843 4.340 -0.000 0.000 0.281 76 L C 0.338 177.083 176.870 -0.208 0.000 1.033 76 L CA 0.007 54.682 54.840 -0.275 0.000 0.848 76 L CB 0.394 42.350 42.059 -0.172 0.000 1.226 76 L HN 0.561 nan 8.230 nan 0.000 0.429 77 K N 2.953 123.247 120.400 -0.176 0.000 2.344 77 K HA 0.363 4.683 4.320 -0.000 0.000 0.260 77 K C 0.337 176.885 176.600 -0.087 0.000 0.988 77 K CA 0.116 56.329 56.287 -0.123 0.000 0.909 77 K CB 0.372 32.811 32.500 -0.101 0.000 0.968 77 K HN 0.767 nan 8.250 nan 0.000 0.505 78 A N 0.976 123.755 122.820 -0.069 0.000 2.565 78 A HA 0.275 4.595 4.320 -0.000 0.000 0.237 78 A C 1.302 178.864 177.584 -0.037 0.000 1.053 78 A CA 0.735 52.743 52.037 -0.048 0.000 0.755 78 A CB -0.812 18.166 19.000 -0.038 0.000 0.980 78 A HN 0.925 nan 8.150 nan 0.000 0.506 79 G N 0.886 109.669 108.800 -0.028 0.000 2.205 79 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.269 79 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.269 79 G C 0.296 175.185 174.900 -0.018 0.000 0.977 79 G CA 0.843 45.932 45.100 -0.018 0.000 0.652 79 G HN 0.909 nan 8.290 nan 0.000 0.539 80 Q N 0.312 120.097 119.800 -0.026 0.000 2.212 80 Q HA 0.610 4.950 4.340 -0.000 0.000 0.238 80 Q C 0.616 176.610 176.000 -0.011 0.000 0.955 80 Q CA 0.479 56.270 55.803 -0.020 0.000 0.906 80 Q CB 1.548 30.268 28.738 -0.030 0.000 1.215 80 Q HN 0.625 nan 8.270 nan 0.000 0.478 81 T N -2.938 111.617 114.554 0.002 0.000 2.932 81 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 81 T C -0.664 174.056 174.700 0.033 0.000 1.039 81 T CA -0.827 61.278 62.100 0.009 0.000 1.024 81 T CB 1.678 70.544 68.868 -0.003 0.000 1.090 81 T HN 0.329 nan 8.240 nan 0.000 0.496 82 V N 0.921 120.857 119.914 0.037 0.000 2.841 82 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 82 V C -1.059 175.025 176.094 -0.016 0.000 1.090 82 V CA -0.292 62.049 62.300 0.067 0.000 0.930 82 V CB 2.411 34.330 31.823 0.161 0.000 1.014 82 V HN 1.247 nan 8.190 nan 0.000 0.425 83 T N 7.513 122.026 114.554 -0.069 0.000 2.824 83 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 83 T C -0.780 173.750 174.700 -0.283 0.000 0.993 83 T CA -0.301 61.640 62.100 -0.265 0.000 0.967 83 T CB 1.191 69.735 68.868 -0.540 0.000 0.960 83 T HN 0.475 nan 8.240 nan 0.000 0.441 84 I N 2.993 123.374 120.570 -0.314 0.000 2.328 84 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 84 I C -0.616 175.410 176.117 -0.151 0.000 1.012 84 I CA -1.333 59.803 61.300 -0.273 0.000 1.195 84 I CB 0.443 38.169 38.000 -0.456 0.000 1.350 84 I HN 0.663 nan 8.210 nan 0.000 0.464 85 W N 4.269 125.608 121.300 0.065 0.000 2.375 85 W HA 0.674 5.333 4.660 -0.000 0.000 0.336 85 W C 0.634 177.233 176.519 0.133 0.000 1.160 85 W CA -0.397 57.019 57.345 0.119 0.000 1.266 85 W CB 0.983 30.483 29.460 0.067 0.000 1.195 85 W HN 0.583 nan 8.180 nan 0.000 0.599 86 A N 1.431 124.459 122.820 0.346 0.000 2.386 86 A HA 0.460 4.780 4.320 -0.000 0.000 0.246 86 A C 1.299 178.992 177.584 0.183 0.000 1.089 86 A CA 0.341 52.489 52.037 0.184 0.000 0.790 86 A CB 0.205 19.235 19.000 0.051 0.000 1.042 86 A HN 0.979 nan 8.150 nan 0.000 0.497 87 A N 0.903 123.790 122.820 0.110 0.000 2.015 87 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 87 A C 1.333 178.947 177.584 0.051 0.000 1.163 87 A CA 1.572 53.663 52.037 0.090 0.000 0.646 87 A CB -0.513 18.525 19.000 0.064 0.000 0.806 87 A HN 0.978 nan 8.150 nan 0.000 0.448 88 N N -0.453 118.267 118.700 0.033 0.000 2.321 88 N HA 0.364 5.104 4.740 -0.000 0.000 0.242 88 N C 0.563 176.079 175.510 0.011 0.000 1.141 88 N CA 0.598 53.653 53.050 0.009 0.000 0.864 88 N CB 0.069 38.552 38.487 -0.007 0.000 1.100 88 N HN 0.218 nan 8.380 nan 0.000 0.510 89 A N -0.131 122.714 122.820 0.041 0.000 2.275 89 A HA 0.481 4.800 4.320 -0.000 0.000 0.212 89 A C 1.545 179.086 177.584 -0.072 0.000 1.201 89 A CA 0.190 52.257 52.037 0.049 0.000 0.843 89 A CB -0.749 18.399 19.000 0.247 0.000 0.873 89 A HN 0.515 nan 8.150 nan 0.000 0.492 90 G N -0.854 107.899 108.800 -0.079 0.000 2.225 90 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.267 90 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.267 90 G C 0.041 174.814 174.900 -0.213 0.000 1.024 90 G CA 0.444 45.473 45.100 -0.118 0.000 0.784 90 G HN 0.822 nan 8.290 nan 0.000 0.507 91 V N 0.529 120.272 119.914 -0.286 0.000 2.483 91 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 91 V C 0.737 176.681 176.094 -0.251 0.000 1.035 91 V CA -0.274 61.761 62.300 -0.442 0.000 0.896 91 V CB 1.888 33.105 31.823 -1.009 0.000 0.986 91 V HN 0.321 nan 8.190 nan 0.000 0.447 92 T N 3.940 118.373 114.554 -0.203 0.000 2.856 92 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 92 T C 0.428 175.082 174.700 -0.077 0.000 0.980 92 T CA -0.133 61.905 62.100 -0.104 0.000 1.091 92 T CB 1.292 70.112 68.868 -0.079 0.000 0.936 92 T HN 0.969 nan 8.240 nan 0.000 0.503 93 A N 2.688 125.498 122.820 -0.015 0.000 2.546 93 A HA 0.424 4.744 4.320 -0.000 0.000 0.243 93 A C 0.752 178.356 177.584 0.033 0.000 1.063 93 A CA -0.220 51.837 52.037 0.033 0.000 0.757 93 A CB 0.054 19.089 19.000 0.058 0.000 0.991 93 A HN 0.717 nan 8.150 nan 0.000 0.503 94 S N 4.100 119.836 115.700 0.060 0.000 2.293 94 S HA 0.510 4.980 4.470 -0.000 0.000 0.154 94 S C -2.904 171.752 174.600 0.093 0.000 1.602 94 S CA -1.204 57.031 58.200 0.058 0.000 1.260 94 S CB 0.119 63.341 63.200 0.036 0.000 1.270 94 S HN 0.494 nan 8.310 nan 0.000 0.416 95 P HA 0.163 nan 4.420 nan 0.000 0.266 95 P C -1.984 175.384 177.300 0.114 0.000 1.195 95 P CA -0.762 62.426 63.100 0.146 0.000 0.768 95 P CB 0.305 32.088 31.700 0.138 0.000 0.838 96 P HA 0.051 nan 4.420 nan 0.000 0.280 96 P C 0.630 178.094 177.300 0.273 0.000 1.431 96 P CA 0.213 63.479 63.100 0.276 0.000 1.058 96 P CB 0.234 32.009 31.700 0.125 0.000 1.521 97 T N -3.434 111.218 114.554 0.163 0.000 3.035 97 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 97 T C 0.088 174.875 174.700 0.146 0.000 1.078 97 T CA 0.407 62.587 62.100 0.133 0.000 1.132 97 T CB -0.364 68.556 68.868 0.085 0.000 0.900 97 T HN -0.052 nan 8.240 nan 0.000 0.480 98 D N 0.618 121.124 120.400 0.176 0.000 2.575 98 D HA 0.604 5.244 4.640 -0.000 0.000 0.250 98 D C -1.041 175.397 176.300 0.231 0.000 1.279 98 D CA -0.435 53.722 54.000 0.262 0.000 0.925 98 D CB 1.848 42.838 40.800 0.316 0.000 1.261 98 D HN 0.249 nan 8.370 nan 0.000 0.567 99 L N 1.772 123.121 121.223 0.209 0.000 2.301 99 L HA 0.645 4.985 4.340 -0.000 0.000 0.264 99 L C -0.439 176.545 176.870 0.189 0.000 1.016 99 L CA -1.196 53.728 54.840 0.140 0.000 0.821 99 L CB 1.847 43.917 42.059 0.018 0.000 1.346 99 L HN 0.210 nan 8.230 nan 0.000 0.429 100 I N 0.380 121.050 120.570 0.167 0.000 2.404 100 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 100 I C -0.892 175.371 176.117 0.243 0.000 0.992 100 I CA -0.338 61.092 61.300 0.218 0.000 1.149 100 I CB 1.979 40.090 38.000 0.184 0.000 1.315 100 I HN 0.569 nan 8.210 nan 0.000 0.446 101 W N 7.442 128.773 121.300 0.051 0.000 2.430 101 W HA 0.187 4.847 4.660 -0.000 0.000 0.380 101 W C 0.448 177.038 176.519 0.118 0.000 1.045 101 W CA -1.227 56.167 57.345 0.081 0.000 1.547 101 W CB 0.021 29.490 29.460 0.015 0.000 1.554 101 W HN 0.420 nan 8.180 nan 0.000 0.378 102 K N 6.363 127.048 120.400 0.475 0.000 2.477 102 K HA -0.202 4.118 4.320 -0.000 0.000 0.275 102 K C 1.040 177.789 176.600 0.248 0.000 1.054 102 K CA 1.279 57.741 56.287 0.292 0.000 1.135 102 K CB 0.058 32.688 32.500 0.217 0.000 0.854 102 K HN 0.595 nan 8.250 nan 0.000 0.484 103 N N 1.771 120.550 118.700 0.132 0.000 2.936 103 N HA -0.198 4.542 4.740 -0.000 0.000 0.236 103 N C -1.089 174.406 175.510 -0.025 0.000 0.930 103 N CA 1.021 54.105 53.050 0.057 0.000 0.966 103 N CB -0.753 37.772 38.487 0.064 0.000 1.090 103 N HN 0.658 nan 8.380 nan 0.000 0.592 104 Q N 1.233 120.974 119.800 -0.099 0.000 2.314 104 Q HA 0.358 4.698 4.340 -0.000 0.000 0.259 104 Q C 0.123 176.012 176.000 -0.186 0.000 0.951 104 Q CA -0.239 55.374 55.803 -0.316 0.000 0.909 104 Q CB 1.144 29.284 28.738 -0.996 0.000 1.236 104 Q HN 0.180 nan 8.270 nan 0.000 0.444 105 N N 0.315 118.937 118.700 -0.131 0.000 2.434 105 N HA 0.115 4.855 4.740 -0.000 0.000 0.266 105 N C -0.017 175.447 175.510 -0.077 0.000 1.223 105 N CA -0.189 52.816 53.050 -0.074 0.000 0.972 105 N CB 0.933 39.390 38.487 -0.050 0.000 1.207 105 N HN 0.419 nan 8.380 nan 0.000 0.525 106 S N 0.203 115.850 115.700 -0.088 0.000 2.558 106 S HA -0.029 4.441 4.470 -0.000 0.000 0.288 106 S C 0.735 175.269 174.600 -0.110 0.000 1.318 106 S CA -0.231 57.856 58.200 -0.188 0.000 1.056 106 S CB 0.045 63.124 63.200 -0.202 0.000 0.853 106 S HN 0.639 nan 8.310 nan 0.000 0.505 107 W N 4.104 125.337 121.300 -0.111 0.000 3.290 107 W HA 0.563 5.223 4.660 -0.000 0.000 0.287 107 W C 0.742 177.193 176.519 -0.112 0.000 1.288 107 W CA -0.170 57.104 57.345 -0.117 0.000 1.725 107 W CB -1.136 28.246 29.460 -0.129 0.000 1.103 107 W HN 1.101 nan 8.180 nan 0.000 0.670 108 G N 1.463 110.100 108.800 -0.271 0.000 2.752 108 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.234 108 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.234 108 G C 0.187 174.998 174.900 -0.149 0.000 1.367 108 G CA 0.357 45.343 45.100 -0.191 0.000 0.879 108 G HN 0.845 nan 8.290 nan 0.000 0.563 109 T N -2.891 111.588 114.554 -0.125 0.000 2.862 109 T HA 0.660 5.010 4.350 -0.000 0.000 0.276 109 T C 1.737 176.259 174.700 -0.296 0.000 0.974 109 T CA 0.975 62.987 62.100 -0.146 0.000 0.966 109 T CB 1.241 70.041 68.868 -0.113 0.000 1.072 109 T HN 2.776 nan 8.240 nan 0.000 0.538 110 G N 0.163 108.564 108.800 -0.665 0.000 2.225 110 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 110 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 110 G C -0.204 174.195 174.900 -0.835 0.000 1.024 110 G CA 0.522 44.625 45.100 -1.661 0.000 0.784 110 G HN 1.002 nan 8.290 nan 0.000 0.507 111 E N -0.278 119.716 120.200 -0.344 0.000 2.212 111 E HA 0.550 4.899 4.350 -0.000 0.000 0.270 111 E C -0.576 175.978 176.600 -0.077 0.000 0.956 111 E CA -0.944 55.378 56.400 -0.130 0.000 0.825 111 E CB 1.069 30.785 29.700 0.026 0.000 1.167 111 E HN 0.125 nan 8.360 nan 0.000 0.400 112 D N 2.366 122.717 120.400 -0.082 0.000 2.456 112 D HA 0.309 4.949 4.640 -0.000 0.000 0.219 112 D C -1.326 174.883 176.300 -0.153 0.000 1.126 112 D CA -0.297 53.671 54.000 -0.053 0.000 0.890 112 D CB 0.352 41.140 40.800 -0.019 0.000 1.025 112 D HN 0.072 nan 8.370 nan 0.000 0.511 113 V N 3.697 123.495 119.914 -0.194 0.000 2.667 113 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 113 V C -0.024 175.951 176.094 -0.197 0.000 1.048 113 V CA -0.953 61.148 62.300 -0.331 0.000 0.928 113 V CB 1.954 33.374 31.823 -0.671 0.000 1.004 113 V HN 0.356 nan 8.190 nan 0.000 0.444 114 K N 2.433 122.718 120.400 -0.191 0.000 2.426 114 K HA 0.736 5.056 4.320 -0.000 0.000 0.254 114 K C -1.896 174.653 176.600 -0.086 0.000 0.936 114 K CA -0.474 55.753 56.287 -0.100 0.000 0.801 114 K CB 2.187 34.646 32.500 -0.068 0.000 1.139 114 K HN 0.487 nan 8.250 nan 0.000 0.424 115 V N 6.131 126.025 119.914 -0.033 0.000 2.417 115 V HA 0.464 4.583 4.120 -0.000 0.000 0.291 115 V C -0.325 175.790 176.094 0.035 0.000 1.024 115 V CA -0.733 61.575 62.300 0.014 0.000 0.861 115 V CB 1.445 33.299 31.823 0.052 0.000 0.985 115 V HN 0.681 nan 8.190 nan 0.000 0.436 116 I N 5.798 126.396 120.570 0.048 0.000 2.406 116 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 116 I C -0.913 175.249 176.117 0.074 0.000 0.999 116 I CA -0.729 60.598 61.300 0.046 0.000 1.124 116 I CB 1.874 39.890 38.000 0.028 0.000 1.289 116 I HN 0.375 nan 8.210 nan 0.000 0.441 117 L N 7.926 129.196 121.223 0.078 0.000 2.296 117 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 117 L C -0.853 176.039 176.870 0.037 0.000 1.023 117 L CA -0.188 54.725 54.840 0.122 0.000 0.812 117 L CB 0.874 43.042 42.059 0.182 0.000 1.223 117 L HN 0.460 nan 8.230 nan 0.000 0.421 118 K N 3.462 123.866 120.400 0.007 0.000 2.324 118 K HA 0.448 4.768 4.320 -0.000 0.000 0.253 118 K C -0.575 175.772 176.600 -0.422 0.000 0.932 118 K CA -0.838 55.352 56.287 -0.162 0.000 0.799 118 K CB 1.677 34.120 32.500 -0.096 0.000 1.154 118 K HN 0.775 nan 8.250 nan 0.000 0.425 119 N N -0.158 118.034 118.700 -0.846 0.000 2.452 119 N HA 0.131 4.870 4.740 -0.000 0.000 0.296 119 N C -0.077 174.874 175.510 -0.931 0.000 1.304 119 N CA -0.413 51.573 53.050 -1.774 0.000 0.956 119 N CB 0.030 37.415 38.487 -1.836 0.000 1.106 119 N HN 0.317 nan 8.380 nan 0.000 0.555 123 E N 1.233 121.322 120.200 -0.186 0.000 2.232 123 E HA 0.433 4.783 4.350 -0.000 0.000 0.265 123 E C -0.348 176.143 176.600 -0.181 0.000 1.001 123 E CA -0.779 55.533 56.400 -0.147 0.000 0.870 123 E CB 1.723 31.356 29.700 -0.111 0.000 1.175 123 E HN 0.482 nan 8.360 nan 0.000 0.407 124 E N 0.210 120.339 120.200 -0.118 0.000 2.413 124 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 124 E C 0.844 177.380 176.600 -0.107 0.000 1.015 124 E CA 0.132 56.472 56.400 -0.099 0.000 0.916 124 E CB 0.985 30.655 29.700 -0.049 0.000 0.947 124 E HN 0.489 nan 8.360 nan 0.000 0.440 125 V N -0.840 119.017 119.914 -0.094 0.000 3.621 125 V HA 0.590 4.710 4.120 -0.000 0.000 0.263 125 V C 0.389 176.492 176.094 0.015 0.000 1.272 125 V CA 0.581 62.851 62.300 -0.050 0.000 1.080 125 V CB -0.052 31.754 31.823 -0.028 0.000 0.816 125 V HN 0.700 nan 8.190 nan 0.000 0.451 126 A N 0.454 123.286 122.820 0.020 0.000 2.481 126 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 126 A C -1.363 176.242 177.584 0.035 0.000 0.986 126 A CA -0.135 51.922 52.037 0.033 0.000 0.617 126 A CB 0.733 19.766 19.000 0.055 0.000 1.364 126 A HN 0.985 nan 8.150 nan 0.000 0.452 127 Q N -0.110 119.709 119.800 0.032 0.000 2.472 127 Q HA 0.802 5.142 4.340 -0.000 0.000 0.281 127 Q C -1.041 174.976 176.000 0.028 0.000 0.997 127 Q CA -0.915 54.905 55.803 0.029 0.000 0.828 127 Q CB 1.954 30.702 28.738 0.016 0.000 1.443 127 Q HN 1.026 nan 8.270 nan 0.000 0.390 128 R N 0.875 121.391 120.500 0.027 0.000 2.698 128 R HA 0.689 5.029 4.340 -0.000 0.000 0.275 128 R C -1.534 174.773 176.300 0.012 0.000 1.001 128 R CA -0.333 55.783 56.100 0.025 0.000 0.896 128 R CB 2.686 33.009 30.300 0.039 0.000 1.218 128 R HN 0.767 nan 8.270 nan 0.000 0.462 129 S N 0.669 116.375 115.700 0.011 0.000 2.532 129 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 129 S C -0.905 173.704 174.600 0.015 0.000 1.083 129 S CA -0.542 57.657 58.200 -0.002 0.000 1.025 129 S CB 2.044 65.242 63.200 -0.003 0.000 1.056 129 S HN 0.555 nan 8.310 nan 0.000 0.494 130 T N 2.323 116.883 114.554 0.009 0.000 2.856 130 T HA 0.458 4.808 4.350 -0.000 0.000 0.292 130 T C -0.350 174.389 174.700 0.065 0.000 0.980 130 T CA -0.396 61.733 62.100 0.048 0.000 1.091 130 T CB 0.319 69.222 68.868 0.059 0.000 0.936 130 T HN 0.523 nan 8.240 nan 0.000 0.503 131 V N 4.110 124.079 119.914 0.091 0.000 2.284 131 V HA 0.592 4.712 4.120 -0.000 0.000 0.274 131 V C -0.262 175.922 176.094 0.150 0.000 1.023 131 V CA -1.164 61.191 62.300 0.091 0.000 0.808 131 V CB -0.215 31.639 31.823 0.052 0.000 1.035 131 V HN 0.814 nan 8.190 nan 0.000 0.445 132 F N 0.000 119.957 119.950 0.012 0.000 2.286 132 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 132 F CA 0.000 58.010 58.000 0.017 0.000 1.383 132 F CB 0.000 39.013 39.000 0.021 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574