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 2ii7_1_G DATA FIRST_RESID 2 DATA SEQUENCE LSIGRTCWAI AEGYIPPXXX XXXXXXXXXE TVCILNAGDE DAHVEITIYY DATA SEQUENCE SDKEPVGPYR LTVPARRTKH VRFNDLNDPA PIPHDTDFAS VIQSNVPIVV DATA SEQUENCE QHT 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.878 176.870 0.014 0.000 1.165 2 L CA 0.000 54.846 54.840 0.010 0.000 0.813 2 L CB 0.000 42.064 42.059 0.008 0.000 0.961 3 S N 1.586 117.296 115.700 0.017 0.000 2.433 3 S HA 0.866 5.336 4.470 -0.001 0.000 0.310 3 S C -0.197 174.424 174.600 0.035 0.000 1.097 3 S CA -0.603 57.612 58.200 0.024 0.000 1.103 3 S CB 1.782 64.996 63.200 0.023 0.000 0.992 3 S HN 0.342 nan 8.310 nan 0.000 0.469 4 I N 2.400 122.999 120.570 0.047 0.000 2.693 4 I HA 0.830 4.999 4.170 -0.001 0.000 0.303 4 I C 0.892 177.075 176.117 0.111 0.000 1.025 4 I CA -0.562 60.778 61.300 0.066 0.000 1.086 4 I CB 1.574 39.609 38.000 0.058 0.000 1.268 4 I HN 1.071 nan 8.210 nan 0.000 0.440 5 G N 3.794 112.687 108.800 0.155 0.000 2.587 5 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.212 5 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.212 5 G C -0.888 174.138 174.900 0.209 0.000 1.327 5 G CA -0.413 44.864 45.100 0.296 0.000 0.898 5 G HN 0.992 nan 8.290 nan 0.000 0.551 6 R N -2.347 118.335 120.500 0.304 0.000 2.831 6 R HA 0.745 5.085 4.340 -0.001 0.000 0.266 6 R C 0.846 177.266 176.300 0.200 0.000 1.051 6 R CA 0.067 56.215 56.100 0.080 0.000 0.943 6 R CB 0.829 30.991 30.300 -0.230 0.000 1.228 6 R HN 1.188 nan 8.270 nan 0.000 0.467 7 T N -3.281 111.318 114.554 0.075 0.000 3.129 7 T HA 0.154 4.504 4.350 -0.001 0.000 0.251 7 T C 0.470 175.247 174.700 0.128 0.000 1.117 7 T CA -0.194 61.978 62.100 0.119 0.000 1.034 7 T CB -0.560 68.347 68.868 0.066 0.000 0.968 7 T HN 0.482 nan 8.240 nan 0.000 0.526 8 C N 1.031 120.341 119.300 0.016 0.000 2.642 8 C HA 0.739 5.199 4.460 -0.001 0.000 0.344 8 C C -2.110 172.777 174.990 -0.172 0.000 1.110 8 C CA -1.258 57.775 59.018 0.024 0.000 1.298 8 C CB -0.076 27.648 27.740 -0.028 0.000 1.827 8 C HN 0.613 nan 8.230 nan 0.000 0.467 9 W N 3.785 125.102 121.300 0.028 0.000 2.936 9 W HA 0.729 5.388 4.660 -0.001 0.000 0.338 9 W C -0.241 176.295 176.519 0.028 0.000 1.121 9 W CA -0.263 57.096 57.345 0.023 0.000 1.209 9 W CB 1.943 31.419 29.460 0.028 0.000 1.420 9 W HN 0.965 nan 8.180 nan 0.000 0.516 10 A N 2.865 125.818 122.820 0.221 0.000 2.393 10 A HA 0.906 5.225 4.320 -0.001 0.000 0.306 10 A C -1.455 176.192 177.584 0.105 0.000 1.050 10 A CA -0.746 51.360 52.037 0.116 0.000 0.724 10 A CB 0.906 19.909 19.000 0.005 0.000 1.248 10 A HN 0.601 nan 8.150 nan 0.000 0.424 11 I N 2.471 123.084 120.570 0.072 0.000 2.448 11 I HA 0.342 4.511 4.170 -0.001 0.000 0.281 11 I C 1.124 177.183 176.117 -0.097 0.000 1.027 11 I CA -0.552 60.755 61.300 0.012 0.000 1.111 11 I CB 1.916 39.982 38.000 0.110 0.000 1.236 11 I HN 0.787 nan 8.210 nan 0.000 0.452 12 A N 4.298 127.038 122.820 -0.134 0.000 2.014 12 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 12 A C 1.047 178.494 177.584 -0.230 0.000 1.163 12 A CA 1.188 53.128 52.037 -0.162 0.000 0.652 12 A CB -0.114 18.807 19.000 -0.131 0.000 0.808 12 A HN 0.695 nan 8.150 nan 0.000 0.449 13 E N -0.739 119.280 120.200 -0.302 0.000 2.248 13 E HA 0.545 4.895 4.350 -0.001 0.000 0.272 13 E C -0.242 176.018 176.600 -0.566 0.000 1.008 13 E CA 0.170 56.345 56.400 -0.375 0.000 0.856 13 E CB 1.301 30.783 29.700 -0.362 0.000 1.120 13 E HN 0.409 nan 8.360 nan 0.000 0.397 14 G N 2.273 110.656 108.800 -0.694 0.000 2.524 14 G HA2 0.408 4.367 3.960 -0.001 0.000 0.306 14 G HA3 0.408 4.367 3.960 -0.001 0.000 0.306 14 G C -2.276 172.098 174.900 -0.877 0.000 1.420 14 G CA -0.618 43.614 45.100 -1.446 0.000 1.086 14 G HN 0.394 nan 8.290 nan 0.000 0.591 15 Y N 2.713 122.793 120.300 -0.367 0.000 2.333 15 Y HA 0.565 5.114 4.550 -0.000 0.000 0.319 15 Y C -1.313 174.682 175.900 0.159 0.000 1.200 15 Y CA -1.138 57.005 58.100 0.071 0.000 1.084 15 Y CB 1.313 39.765 38.460 -0.013 0.000 1.268 15 Y HN 0.568 nan 8.280 nan 0.000 0.422 16 I N 9.101 129.435 120.570 -0.393 0.000 2.359 16 I HA 0.374 4.543 4.170 -0.001 0.000 0.284 16 I C -2.345 173.336 176.117 -0.726 0.000 1.018 16 I CA -2.052 58.981 61.300 -0.444 0.000 1.173 16 I CB 1.280 38.981 38.000 -0.497 0.000 1.326 16 I HN 0.413 nan 8.210 nan 0.000 0.462 17 P HA 0.136 nan 4.420 nan 0.000 0.270 17 P C -2.258 174.982 177.300 -0.100 0.000 1.227 17 P CA -0.577 62.405 63.100 -0.196 0.000 0.788 17 P CB -0.167 31.570 31.700 0.062 0.000 0.926 32 T N 2.015 116.484 114.554 -0.142 0.000 2.900 32 T HA 0.565 4.915 4.350 -0.001 0.000 0.303 32 T C -1.137 173.307 174.700 -0.425 0.000 1.142 32 T CA -0.705 61.241 62.100 -0.257 0.000 1.007 32 T CB 1.721 70.488 68.868 -0.167 0.000 1.156 32 T HN 0.190 nan 8.240 nan 0.000 0.490 33 V N 1.686 121.317 119.914 -0.472 0.000 2.326 33 V HA 0.287 4.407 4.120 -0.001 0.000 0.281 33 V C -0.143 175.721 176.094 -0.383 0.000 1.015 33 V CA -0.814 61.233 62.300 -0.420 0.000 0.823 33 V CB 0.593 32.125 31.823 -0.485 0.000 1.009 33 V HN 1.090 nan 8.190 nan 0.000 0.436 34 C N 6.932 125.979 119.300 -0.422 0.000 2.415 34 C HA 0.615 5.074 4.460 -0.001 0.000 0.369 34 C C 0.341 175.112 174.990 -0.364 0.000 1.279 34 C CA -0.668 58.030 59.018 -0.533 0.000 1.886 34 C CB -0.830 26.482 27.740 -0.713 0.000 2.468 34 C HN 0.668 nan 8.230 nan 0.000 0.553 35 I N 3.755 124.166 120.570 -0.264 0.000 2.603 35 I HA 0.587 4.757 4.170 -0.001 0.000 0.300 35 I C -0.565 175.468 176.117 -0.140 0.000 1.017 35 I CA -0.680 60.487 61.300 -0.223 0.000 1.098 35 I CB 1.706 39.600 38.000 -0.175 0.000 1.279 35 I HN 0.384 nan 8.210 nan 0.000 0.437 36 L N 5.357 126.494 121.223 -0.143 0.000 2.410 36 L HA 0.475 4.814 4.340 -0.001 0.000 0.270 36 L C -1.067 175.769 176.870 -0.056 0.000 0.983 36 L CA -0.086 54.707 54.840 -0.079 0.000 0.822 36 L CB 1.750 43.766 42.059 -0.072 0.000 1.285 36 L HN 0.661 nan 8.230 nan 0.000 0.409 37 N N 3.742 122.423 118.700 -0.031 0.000 2.626 37 N HA 0.502 5.242 4.740 -0.001 0.000 0.249 37 N C 0.069 175.574 175.510 -0.009 0.000 1.021 37 N CA 0.171 53.211 53.050 -0.017 0.000 0.886 37 N CB 1.528 40.004 38.487 -0.018 0.000 1.149 37 N HN 0.848 nan 8.380 nan 0.000 0.517 38 A N 2.368 125.186 122.820 -0.002 0.000 2.251 38 A HA 0.270 4.589 4.320 -0.001 0.000 0.209 38 A C 1.070 178.655 177.584 0.002 0.000 1.187 38 A CA -0.096 51.941 52.037 0.001 0.000 0.823 38 A CB -0.083 18.920 19.000 0.006 0.000 0.846 38 A HN 0.609 nan 8.150 nan 0.000 0.486 39 G N -1.241 107.559 108.800 0.001 0.000 2.621 39 G HA2 0.346 4.305 3.960 -0.001 0.000 0.271 39 G HA3 0.346 4.305 3.960 -0.001 0.000 0.271 39 G C -0.063 174.833 174.900 -0.007 0.000 1.236 39 G CA -0.154 44.945 45.100 -0.001 0.000 0.958 39 G HN 0.149 nan 8.290 nan 0.000 0.512 40 D N -1.174 119.222 120.400 -0.008 0.000 2.360 40 D HA 0.062 4.701 4.640 -0.001 0.000 0.210 40 D C 0.541 176.832 176.300 -0.016 0.000 1.047 40 D CA 0.443 54.437 54.000 -0.009 0.000 0.854 40 D CB 0.783 41.581 40.800 -0.005 0.000 0.936 40 D HN 0.522 nan 8.370 nan 0.000 0.514 41 E N 1.242 121.426 120.200 -0.027 0.000 2.183 41 E HA 0.148 4.498 4.350 -0.001 0.000 0.271 41 E C -0.883 175.672 176.600 -0.075 0.000 0.919 41 E CA -0.772 55.600 56.400 -0.047 0.000 0.781 41 E CB 1.372 31.038 29.700 -0.055 0.000 1.140 41 E HN -0.241 nan 8.360 nan 0.000 0.402 42 D N 1.695 122.039 120.400 -0.094 0.000 2.449 42 D HA 0.167 4.807 4.640 -0.001 0.000 0.236 42 D C -0.760 175.396 176.300 -0.240 0.000 1.149 42 D CA 0.456 54.388 54.000 -0.114 0.000 0.878 42 D CB 1.009 41.777 40.800 -0.054 0.000 1.198 42 D HN 0.432 nan 8.370 nan 0.000 0.446 43 A N 2.403 125.137 122.820 -0.143 0.000 2.258 43 A HA 0.315 4.634 4.320 -0.001 0.000 0.316 43 A C -0.783 176.788 177.584 -0.021 0.000 1.279 43 A CA -0.588 51.374 52.037 -0.124 0.000 0.876 43 A CB 0.100 19.080 19.000 -0.034 0.000 1.170 43 A HN 0.642 nan 8.150 nan 0.000 0.520 44 H N 2.037 121.126 119.070 0.032 0.000 2.908 44 H HA 0.354 4.909 4.556 -0.001 0.000 0.269 44 H C -0.248 175.107 175.328 0.045 0.000 1.303 44 H CA -0.671 55.398 56.048 0.034 0.000 1.341 44 H CB 0.700 30.482 29.762 0.033 0.000 1.519 44 H HN 0.408 nan 8.280 nan 0.000 0.505 45 V N 3.507 123.513 119.914 0.155 0.000 2.732 45 V HA 0.088 4.207 4.120 -0.001 0.000 0.297 45 V C 0.414 176.581 176.094 0.122 0.000 1.060 45 V CA -0.252 62.117 62.300 0.116 0.000 1.038 45 V CB 1.409 33.276 31.823 0.074 0.000 1.003 45 V HN 0.812 nan 8.190 nan 0.000 0.481 46 E N 3.989 124.266 120.200 0.128 0.000 2.265 46 E HA 0.504 4.854 4.350 -0.001 0.000 0.262 46 E C -1.308 175.389 176.600 0.163 0.000 0.889 46 E CA -0.418 56.067 56.400 0.142 0.000 0.789 46 E CB 2.361 32.138 29.700 0.128 0.000 1.221 46 E HN 0.517 nan 8.360 nan 0.000 0.414 47 I N 2.118 122.804 120.570 0.193 0.000 2.377 47 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 47 I C -0.120 176.137 176.117 0.234 0.000 0.987 47 I CA -0.433 60.980 61.300 0.188 0.000 1.185 47 I CB 1.895 39.965 38.000 0.116 0.000 1.341 47 I HN 0.317 nan 8.210 nan 0.000 0.455 48 T N 6.375 121.059 114.554 0.216 0.000 2.807 48 T HA 0.522 4.871 4.350 -0.001 0.000 0.279 48 T C -0.199 174.581 174.700 0.134 0.000 0.993 48 T CA -0.440 61.765 62.100 0.175 0.000 0.970 48 T CB 1.404 70.363 68.868 0.152 0.000 0.950 48 T HN 0.159 nan 8.240 nan 0.000 0.441 49 I N 3.415 123.986 120.570 0.002 0.000 2.359 49 I HA 0.401 4.570 4.170 -0.001 0.000 0.294 49 I C -0.588 175.365 176.117 -0.272 0.000 0.987 49 I CA -0.928 60.318 61.300 -0.090 0.000 1.225 49 I CB 0.845 38.691 38.000 -0.256 0.000 1.366 49 I HN 0.614 nan 8.210 nan 0.000 0.466 50 Y N 5.513 125.665 120.300 -0.246 0.000 2.487 50 Y HA 0.558 5.108 4.550 -0.001 0.000 0.337 50 Y C -0.325 175.329 175.900 -0.410 0.000 1.076 50 Y CA -0.397 57.587 58.100 -0.192 0.000 1.115 50 Y CB 1.576 40.003 38.460 -0.054 0.000 1.235 50 Y HN 0.348 nan 8.280 nan 0.000 0.468 51 Y N -1.320 119.118 120.300 0.230 0.000 2.662 51 Y HA 0.270 4.820 4.550 -0.001 0.000 0.335 51 Y C 1.056 177.041 175.900 0.141 0.000 1.066 51 Y CA -0.822 57.381 58.100 0.171 0.000 1.116 51 Y CB 1.740 40.268 38.460 0.112 0.000 1.308 51 Y HN 0.523 nan 8.280 nan 0.000 0.502 52 S N -1.669 114.207 115.700 0.292 0.000 2.501 52 S HA -0.041 4.429 4.470 -0.001 0.000 0.220 52 S C 0.332 175.017 174.600 0.143 0.000 0.997 52 S CA 1.214 59.519 58.200 0.175 0.000 0.919 52 S CB -0.254 63.027 63.200 0.136 0.000 0.778 52 S HN 0.796 nan 8.310 nan 0.000 0.523 53 D N 0.767 121.259 120.400 0.153 0.000 2.415 53 D HA 0.150 4.789 4.640 -0.001 0.000 0.269 53 D C 0.447 176.798 176.300 0.085 0.000 1.099 53 D CA -0.070 53.988 54.000 0.096 0.000 0.865 53 D CB -0.116 40.722 40.800 0.063 0.000 1.359 53 D HN 0.553 nan 8.370 nan 0.000 0.506 54 K N 0.105 120.569 120.400 0.107 0.000 2.258 54 K HA 0.467 4.787 4.320 -0.001 0.000 0.236 54 K C -0.071 176.611 176.600 0.137 0.000 1.008 54 K CA -0.907 55.425 56.287 0.075 0.000 0.869 54 K CB 1.648 34.137 32.500 -0.019 0.000 1.171 54 K HN -0.274 nan 8.250 nan 0.000 0.447 55 E N 1.207 121.461 120.200 0.090 0.000 2.409 55 E HA 0.139 4.488 4.350 -0.001 0.000 0.257 55 E C -2.130 174.529 176.600 0.099 0.000 1.150 55 E CA -1.595 54.855 56.400 0.084 0.000 0.942 55 E CB 0.038 29.764 29.700 0.043 0.000 0.979 55 E HN 0.421 nan 8.360 nan 0.000 0.447 56 P HA -0.003 nan 4.420 nan 0.000 0.267 56 P C -0.705 176.579 177.300 -0.026 0.000 1.200 56 P CA 0.021 63.003 63.100 -0.196 0.000 0.772 56 P CB 0.467 31.814 31.700 -0.588 0.000 0.855 57 V N 3.684 123.643 119.914 0.075 0.000 2.383 57 V HA 0.354 4.473 4.120 -0.001 0.000 0.275 57 V C 1.292 177.471 176.094 0.142 0.000 1.036 57 V CA -0.223 62.173 62.300 0.160 0.000 0.889 57 V CB 0.404 32.433 31.823 0.344 0.000 0.985 57 V HN 0.879 nan 8.190 nan 0.000 0.459 58 G N 7.191 116.008 108.800 0.028 0.000 3.850 58 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.261 58 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.261 58 G C -2.479 172.444 174.900 0.037 0.000 1.287 58 G CA -0.554 44.540 45.100 -0.009 0.000 0.878 58 G HN 0.625 nan 8.290 nan 0.000 0.610 59 P HA 0.103 nan 4.420 nan 0.000 0.261 59 P C -0.859 176.482 177.300 0.069 0.000 1.203 59 P CA 0.321 63.481 63.100 0.101 0.000 0.767 59 P CB 0.099 31.833 31.700 0.057 0.000 0.785 60 Y N 3.331 123.658 120.300 0.046 0.000 2.518 60 Y HA 0.275 4.825 4.550 -0.000 0.000 0.344 60 Y C 1.422 177.346 175.900 0.040 0.000 0.982 60 Y CA -0.180 57.946 58.100 0.043 0.000 1.234 60 Y CB 0.408 38.904 38.460 0.059 0.000 1.114 60 Y HN 0.154 nan 8.280 nan 0.000 0.515 61 R N 3.540 124.113 120.500 0.122 0.000 2.615 61 R HA 0.709 5.049 4.340 -0.001 0.000 0.270 61 R C -0.815 175.537 176.300 0.087 0.000 1.081 61 R CA -0.675 55.478 56.100 0.088 0.000 1.154 61 R CB 1.041 31.360 30.300 0.033 0.000 1.063 61 R HN 0.753 nan 8.270 nan 0.000 0.519 62 L N -0.886 120.381 121.223 0.074 0.000 2.845 62 L HA 0.323 4.663 4.340 -0.001 0.000 0.256 62 L C -1.747 175.170 176.870 0.079 0.000 0.968 62 L CA -0.517 54.361 54.840 0.064 0.000 0.944 62 L CB 2.661 44.755 42.059 0.059 0.000 1.494 62 L HN 0.578 nan 8.230 nan 0.000 0.419 63 T N 2.258 116.857 114.554 0.074 0.000 2.876 63 T HA 0.648 4.997 4.350 -0.001 0.000 0.289 63 T C -1.050 173.690 174.700 0.067 0.000 1.014 63 T CA -0.404 61.762 62.100 0.111 0.000 0.986 63 T CB 2.085 71.042 68.868 0.148 0.000 1.021 63 T HN 0.385 nan 8.240 nan 0.000 0.458 64 V N 5.116 125.064 119.914 0.056 0.000 2.326 64 V HA 0.349 4.469 4.120 -0.001 0.000 0.281 64 V C -2.382 173.721 176.094 0.015 0.000 1.015 64 V CA -2.214 60.099 62.300 0.021 0.000 0.823 64 V CB 1.158 32.980 31.823 -0.001 0.000 1.009 64 V HN 0.679 nan 8.190 nan 0.000 0.436 65 P HA 0.120 nan 4.420 nan 0.000 0.267 65 P C 0.021 177.320 177.300 -0.003 0.000 1.200 65 P CA 0.159 63.265 63.100 0.010 0.000 0.772 65 P CB 0.527 32.234 31.700 0.012 0.000 0.855 66 A N 3.698 126.513 122.820 -0.008 0.000 2.531 66 A HA 0.013 4.332 4.320 -0.001 0.000 0.236 66 A C 0.566 178.146 177.584 -0.006 0.000 1.062 66 A CA 0.086 52.115 52.037 -0.012 0.000 0.760 66 A CB -0.789 18.204 19.000 -0.012 0.000 0.995 66 A HN 0.675 nan 8.150 nan 0.000 0.501 67 R N -0.036 120.460 120.500 -0.007 0.000 3.333 67 R HA -0.156 4.183 4.340 -0.001 0.000 0.256 67 R C -0.365 175.932 176.300 -0.004 0.000 1.010 67 R CA 1.028 57.125 56.100 -0.004 0.000 0.680 67 R CB -1.317 28.981 30.300 -0.003 0.000 1.102 67 R HN 0.739 nan 8.270 nan 0.000 0.440 68 R N -1.061 119.436 120.500 -0.005 0.000 2.764 68 R HA 0.468 4.807 4.340 -0.001 0.000 0.270 68 R C -0.171 176.127 176.300 -0.004 0.000 1.014 68 R CA -0.703 55.395 56.100 -0.004 0.000 0.904 68 R CB 1.966 32.265 30.300 -0.003 0.000 1.236 68 R HN 0.079 nan 8.270 nan 0.000 0.466 69 T N -0.068 114.489 114.554 0.005 0.000 2.927 69 T HA 0.628 4.977 4.350 -0.001 0.000 0.286 69 T C -1.305 173.418 174.700 0.039 0.000 1.040 69 T CA -0.588 61.524 62.100 0.021 0.000 1.010 69 T CB 1.213 70.111 68.868 0.051 0.000 1.177 69 T HN 0.526 nan 8.240 nan 0.000 0.546 70 K N 1.968 122.420 120.400 0.086 0.000 2.575 70 K HA 0.266 4.586 4.320 -0.001 0.000 0.271 70 K C -1.922 174.770 176.600 0.152 0.000 1.013 70 K CA -0.596 55.749 56.287 0.096 0.000 0.939 70 K CB 0.438 32.949 32.500 0.019 0.000 1.328 70 K HN 0.699 nan 8.250 nan 0.000 0.450 71 H N 1.140 120.155 119.070 -0.092 0.000 2.548 71 H HA 0.378 4.934 4.556 -0.001 0.000 0.331 71 H C -0.634 174.616 175.328 -0.129 0.000 1.093 71 H CA -0.448 55.530 56.048 -0.117 0.000 1.367 71 H CB 1.586 31.289 29.762 -0.098 0.000 1.455 71 H HN 0.155 nan 8.280 nan 0.000 0.519 72 V N 4.769 124.622 119.914 -0.102 0.000 2.380 72 V HA 0.284 4.403 4.120 -0.001 0.000 0.286 72 V C 0.142 176.086 176.094 -0.250 0.000 1.015 72 V CA -0.846 61.355 62.300 -0.164 0.000 0.834 72 V CB 0.807 32.495 31.823 -0.225 0.000 1.009 72 V HN 0.694 nan 8.190 nan 0.000 0.428 73 R N 3.107 123.526 120.500 -0.135 0.000 2.401 73 R HA 0.258 4.597 4.340 -0.001 0.000 0.299 73 R C 0.583 176.831 176.300 -0.087 0.000 1.064 73 R CA -0.152 55.891 56.100 -0.095 0.000 1.000 73 R CB 0.470 30.761 30.300 -0.015 0.000 0.973 73 R HN 0.586 nan 8.270 nan 0.000 0.438 74 F N 1.474 121.424 119.950 -0.001 0.000 2.161 74 F HA -0.267 4.259 4.527 -0.001 0.000 0.300 74 F C 2.356 178.135 175.800 -0.036 0.000 1.089 74 F CA 1.407 59.406 58.000 -0.002 0.000 1.282 74 F CB -0.284 38.794 39.000 0.130 0.000 1.010 74 F HN 0.627 nan 8.300 nan 0.000 0.485 75 N N 0.719 119.514 118.700 0.158 0.000 2.149 75 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 75 N C 1.036 176.611 175.510 0.108 0.000 1.019 75 N CA 1.657 54.767 53.050 0.101 0.000 0.857 75 N CB -0.321 38.195 38.487 0.048 0.000 0.997 75 N HN 0.198 nan 8.380 nan 0.000 0.426 76 D N 0.030 120.474 120.400 0.074 0.000 2.371 76 D HA 0.005 4.645 4.640 -0.001 0.000 0.221 76 D C -0.024 176.324 176.300 0.081 0.000 0.986 76 D CA 0.093 54.130 54.000 0.062 0.000 0.899 76 D CB -0.025 40.793 40.800 0.030 0.000 0.902 76 D HN 0.171 nan 8.370 nan 0.000 0.530 77 L N 1.270 122.554 121.223 0.102 0.000 2.416 77 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 77 L C 1.055 178.059 176.870 0.223 0.000 1.161 77 L CA 0.411 55.355 54.840 0.174 0.000 0.845 77 L CB 0.787 42.901 42.059 0.091 0.000 1.119 77 L HN 0.035 nan 8.230 nan 0.000 0.464 78 N N -0.637 118.209 118.700 0.244 0.000 2.026 78 N HA 0.088 4.827 4.740 -0.001 0.000 0.239 78 N C -0.703 174.846 175.510 0.065 0.000 1.283 78 N CA -0.384 52.756 53.050 0.150 0.000 0.816 78 N CB 0.192 38.726 38.487 0.079 0.000 1.263 78 N HN 0.402 nan 8.380 nan 0.000 0.470 79 D N 0.466 120.873 120.400 0.013 0.000 2.308 79 D HA 0.428 5.068 4.640 -0.001 0.000 0.242 79 D C -1.906 174.095 176.300 -0.498 0.000 1.059 79 D CA -2.265 51.641 54.000 -0.156 0.000 0.830 79 D CB 2.266 43.018 40.800 -0.079 0.000 1.161 79 D HN -0.180 nan 8.370 nan 0.000 0.494 80 P HA 0.026 nan 4.420 nan 0.000 0.216 80 P C -0.589 176.581 177.300 -0.217 0.000 1.153 80 P CA 1.174 64.054 63.100 -0.367 0.000 0.858 80 P CB 0.304 31.788 31.700 -0.359 0.000 0.789 81 A N -2.881 119.826 122.820 -0.188 0.000 2.594 81 A HA 0.644 4.964 4.320 -0.001 0.000 0.291 81 A C -2.986 174.688 177.584 0.150 0.000 1.105 81 A CA -1.683 50.352 52.037 -0.002 0.000 0.694 81 A CB 0.580 19.581 19.000 0.002 0.000 1.291 81 A HN -0.227 nan 8.150 nan 0.000 0.410 82 P HA 0.467 nan 4.420 nan 0.000 0.277 82 P C -0.804 176.561 177.300 0.108 0.000 1.240 82 P CA -0.187 62.984 63.100 0.120 0.000 0.798 82 P CB 0.402 32.132 31.700 0.050 0.000 0.979 83 I N 4.296 124.915 120.570 0.082 0.000 2.396 83 I HA 0.206 4.375 4.170 -0.001 0.000 0.289 83 I C -1.965 174.183 176.117 0.052 0.000 1.056 83 I CA -2.135 59.161 61.300 -0.006 0.000 1.365 83 I CB -0.171 37.640 38.000 -0.316 0.000 1.407 83 I HN 0.217 nan 8.210 nan 0.000 0.509 84 P HA 0.003 nan 4.420 nan 0.000 0.261 84 P C -0.392 176.985 177.300 0.128 0.000 1.183 84 P CA 0.389 63.504 63.100 0.025 0.000 0.761 84 P CB 0.118 31.788 31.700 -0.051 0.000 0.785 85 H N 1.832 120.862 119.070 -0.068 0.000 2.660 85 H HA 0.002 4.558 4.556 -0.001 0.000 0.374 85 H C 0.781 176.051 175.328 -0.095 0.000 1.291 85 H CA -0.581 55.404 56.048 -0.105 0.000 1.437 85 H CB 0.413 30.121 29.762 -0.090 0.000 1.509 85 H HN 0.551 nan 8.280 nan 0.000 0.614 86 D N 0.800 121.135 120.400 -0.109 0.000 2.686 86 D HA -0.166 4.473 4.640 -0.001 0.000 0.235 86 D C -1.088 175.329 176.300 0.195 0.000 1.160 86 D CA 0.781 54.775 54.000 -0.009 0.000 0.645 86 D CB -0.847 40.025 40.800 0.121 0.000 1.039 86 D HN 0.534 nan 8.370 nan 0.000 0.423 87 T N 1.407 116.075 114.554 0.190 0.000 2.991 87 T HA 0.190 4.540 4.350 -0.001 0.000 0.303 87 T C -0.718 174.287 174.700 0.509 0.000 1.015 87 T CA -0.870 61.428 62.100 0.329 0.000 1.007 87 T CB 1.851 70.872 68.868 0.255 0.000 1.034 87 T HN -0.078 nan 8.240 nan 0.000 0.446 88 D N 3.401 124.065 120.400 0.441 0.000 2.343 88 D HA 0.425 5.064 4.640 -0.001 0.000 0.255 88 D C -0.118 176.379 176.300 0.329 0.000 1.187 88 D CA 0.211 54.412 54.000 0.334 0.000 0.875 88 D CB 0.487 41.377 40.800 0.150 0.000 1.136 88 D HN 0.443 nan 8.370 nan 0.000 0.469 89 F N 0.352 120.306 119.950 0.007 0.000 2.691 89 F HA 0.868 5.395 4.527 -0.000 0.000 0.334 89 F C -1.060 174.623 175.800 -0.195 0.000 1.107 89 F CA -1.433 56.462 58.000 -0.177 0.000 0.991 89 F CB 1.011 39.767 39.000 -0.407 0.000 1.400 89 F HN 0.265 nan 8.300 nan 0.000 0.503 90 A N 0.498 123.240 122.820 -0.129 0.000 2.556 90 A HA 0.867 5.187 4.320 -0.001 0.000 0.294 90 A C -1.167 176.449 177.584 0.052 0.000 1.091 90 A CA -0.166 51.771 52.037 -0.166 0.000 0.704 90 A CB 1.323 20.255 19.000 -0.113 0.000 1.300 90 A HN 1.608 nan 8.150 nan 0.000 0.406 91 S N -0.727 115.015 115.700 0.070 0.000 2.588 91 S HA 0.804 5.274 4.470 -0.001 0.000 0.275 91 S C -1.339 173.390 174.600 0.216 0.000 1.130 91 S CA -0.691 57.650 58.200 0.235 0.000 0.855 91 S CB 1.540 64.939 63.200 0.332 0.000 1.116 91 S HN 1.288 nan 8.310 nan 0.000 0.472 92 V N 1.859 121.942 119.914 0.282 0.000 2.483 92 V HA 0.504 4.624 4.120 -0.001 0.000 0.297 92 V C -1.301 174.935 176.094 0.237 0.000 1.027 92 V CA -0.505 61.936 62.300 0.234 0.000 0.855 92 V CB 1.166 33.141 31.823 0.254 0.000 0.995 92 V HN 0.843 nan 8.190 nan 0.000 0.424 93 I N 4.898 125.610 120.570 0.237 0.000 2.354 93 I HA 0.509 4.679 4.170 -0.001 0.000 0.292 93 I C 0.190 176.446 176.117 0.232 0.000 0.989 93 I CA 0.114 61.541 61.300 0.212 0.000 1.188 93 I CB 1.524 39.628 38.000 0.173 0.000 1.342 93 I HN 0.588 nan 8.210 nan 0.000 0.457 94 Q N 3.549 123.460 119.800 0.184 0.000 2.387 94 Q HA 0.807 5.146 4.340 -0.001 0.000 0.273 94 Q C -0.893 175.195 176.000 0.147 0.000 1.089 94 Q CA -0.924 54.979 55.803 0.168 0.000 0.824 94 Q CB 2.818 31.638 28.738 0.137 0.000 1.367 94 Q HN 0.650 nan 8.270 nan 0.000 0.443 95 S N -0.053 115.729 115.700 0.136 0.000 2.579 95 S HA 0.253 4.722 4.470 -0.001 0.000 0.272 95 S C 0.044 174.694 174.600 0.083 0.000 1.141 95 S CA -0.642 57.623 58.200 0.109 0.000 0.843 95 S CB 0.990 64.253 63.200 0.105 0.000 1.122 95 S HN 0.822 nan 8.310 nan 0.000 0.468 96 N N 1.301 120.036 118.700 0.058 0.000 2.354 96 N HA -0.029 4.710 4.740 -0.001 0.000 0.179 96 N C 0.728 176.249 175.510 0.017 0.000 1.021 96 N CA 1.355 54.426 53.050 0.037 0.000 0.887 96 N CB -0.626 37.873 38.487 0.019 0.000 0.974 96 N HN 0.596 nan 8.380 nan 0.000 0.437 97 V N -3.524 116.395 119.914 0.008 0.000 3.001 97 V HA 0.646 4.766 4.120 -0.001 0.000 0.314 97 V C -3.004 173.120 176.094 0.050 0.000 1.099 97 V CA -2.788 59.520 62.300 0.012 0.000 0.989 97 V CB 1.591 33.402 31.823 -0.020 0.000 1.040 97 V HN -0.250 nan 8.190 nan 0.000 0.434 98 P HA 0.391 nan 4.420 nan 0.000 0.267 98 P C -0.462 176.907 177.300 0.114 0.000 1.205 98 P CA 0.370 63.534 63.100 0.107 0.000 0.765 98 P CB 0.171 31.921 31.700 0.083 0.000 0.828 99 I N -0.475 120.208 120.570 0.188 0.000 3.074 99 I HA 0.665 4.835 4.170 -0.001 0.000 0.310 99 I C -1.215 174.959 176.117 0.095 0.000 1.153 99 I CA -1.484 59.869 61.300 0.089 0.000 0.993 99 I CB 2.379 40.384 38.000 0.009 0.000 1.237 99 I HN -0.121 nan 8.210 nan 0.000 0.443 100 V N 3.868 123.706 119.914 -0.126 0.000 2.417 100 V HA 0.535 4.655 4.120 -0.001 0.000 0.291 100 V C -0.071 175.587 176.094 -0.727 0.000 1.024 100 V CA -0.545 61.557 62.300 -0.330 0.000 0.861 100 V CB 1.572 33.319 31.823 -0.127 0.000 0.985 100 V HN 0.544 nan 8.190 nan 0.000 0.436 101 V N 4.790 123.810 119.914 -1.490 0.000 2.680 101 V HA 0.621 4.740 4.120 -0.001 0.000 0.309 101 V C -0.444 175.235 176.094 -0.692 0.000 1.052 101 V CA -0.550 61.103 62.300 -1.078 0.000 0.908 101 V CB 1.795 32.878 31.823 -1.233 0.000 1.001 101 V HN 0.952 nan 8.190 nan 0.000 0.431 102 Q N 2.559 122.137 119.800 -0.371 0.000 2.289 102 Q HA 0.373 4.713 4.340 -0.001 0.000 0.270 102 Q C -1.637 174.298 176.000 -0.109 0.000 1.038 102 Q CA -0.682 55.013 55.803 -0.180 0.000 0.812 102 Q CB 1.931 30.572 28.738 -0.163 0.000 1.300 102 Q HN 0.924 nan 8.270 nan 0.000 0.427 103 H N 2.930 121.951 119.070 -0.082 0.000 2.517 103 H HA 0.539 5.095 4.556 -0.001 0.000 0.317 103 H C -1.112 174.196 175.328 -0.033 0.000 1.080 103 H CA 0.733 56.758 56.048 -0.037 0.000 1.301 103 H CB 1.107 30.880 29.762 0.019 0.000 1.425 103 H HN 0.899 nan 8.280 nan 0.000 0.471 104 T N 0.000 114.393 114.554 -0.269 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.047 62.100 -0.089 0.000 1.349 104 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658