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 1dql_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIR NDLGWYQQKP GKAPKKLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcLQ QNSNWTFGQG DATA SEQUENCE TKVDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 I N 1.037 121.610 120.570 0.004 0.000 2.577 2 I HA 0.296 4.521 4.170 0.091 0.000 0.300 2 I C 0.700 176.816 176.117 -0.001 0.000 0.990 2 I CA -0.548 60.751 61.300 -0.002 0.000 1.283 2 I CB 1.045 39.033 38.000 -0.020 0.000 1.411 2 I HN 0.174 nan 8.210 nan 0.000 0.515 3 Q N 3.059 122.862 119.800 0.006 0.000 2.377 3 Q HA 0.352 4.747 4.340 0.091 0.000 0.249 3 Q C -0.572 175.432 176.000 0.006 0.000 1.005 3 Q CA -0.208 55.603 55.803 0.014 0.000 0.912 3 Q CB 1.018 29.770 28.738 0.022 0.000 1.223 3 Q HN 0.350 nan 8.270 nan 0.000 0.459 4 M N 1.998 121.596 119.600 -0.003 0.000 2.084 4 M HA 0.221 4.756 4.480 0.091 0.000 0.351 4 M C -0.566 175.748 176.300 0.023 0.000 1.240 4 M CA 0.019 55.306 55.300 -0.021 0.000 1.083 4 M CB 1.152 33.709 32.600 -0.071 0.000 1.593 4 M HN 0.400 nan 8.290 nan 0.000 0.463 5 T N 4.933 119.509 114.554 0.037 0.000 2.809 5 T HA 0.454 4.859 4.350 0.091 0.000 0.296 5 T C -0.831 173.920 174.700 0.085 0.000 1.015 5 T CA -0.601 61.536 62.100 0.062 0.000 0.954 5 T CB 0.447 69.350 68.868 0.058 0.000 0.950 5 T HN 0.757 nan 8.240 nan 0.000 0.450 6 Q N 3.225 123.086 119.800 0.102 0.000 2.222 6 Q HA 0.689 5.084 4.340 0.091 0.000 0.252 6 Q C -0.989 175.083 176.000 0.119 0.000 0.926 6 Q CA -0.607 55.279 55.803 0.137 0.000 0.899 6 Q CB 1.129 29.967 28.738 0.167 0.000 1.250 6 Q HN 0.868 nan 8.270 nan 0.000 0.441 7 S N 2.784 118.559 115.700 0.125 0.000 2.543 7 S HA 0.607 5.132 4.470 0.091 0.000 0.274 7 S C -2.903 171.744 174.600 0.078 0.000 1.149 7 S CA -1.192 57.062 58.200 0.089 0.000 0.866 7 S CB 1.730 64.974 63.200 0.073 0.000 1.111 7 S HN 0.559 nan 8.310 nan 0.000 0.457 8 P HA 0.283 nan 4.420 nan 0.000 0.275 8 P C 0.758 178.091 177.300 0.055 0.000 1.266 8 P CA -0.499 62.629 63.100 0.047 0.000 0.793 8 P CB 0.782 32.500 31.700 0.031 0.000 1.074 9 S N -1.149 114.582 115.700 0.051 0.000 2.470 9 S HA 0.096 4.621 4.470 0.091 0.000 0.225 9 S C 0.843 175.471 174.600 0.046 0.000 1.006 9 S CA 0.407 58.639 58.200 0.052 0.000 0.934 9 S CB -0.623 62.607 63.200 0.050 0.000 0.778 9 S HN 0.796 nan 8.310 nan 0.000 0.517 10 S N 0.392 116.118 115.700 0.043 0.000 2.578 10 S HA 0.672 5.196 4.470 0.091 0.000 0.272 10 S C -1.846 172.779 174.600 0.041 0.000 1.145 10 S CA -1.000 57.228 58.200 0.046 0.000 0.835 10 S CB 1.149 64.377 63.200 0.046 0.000 1.104 10 S HN 1.032 nan 8.310 nan 0.000 0.458 11 L N -1.776 119.476 121.223 0.049 0.000 2.643 11 L HA 0.841 5.236 4.340 0.091 0.000 0.257 11 L C -0.795 176.114 176.870 0.064 0.000 0.922 11 L CA -0.643 54.222 54.840 0.042 0.000 0.909 11 L CB 1.321 43.393 42.059 0.021 0.000 1.424 11 L HN 0.594 nan 8.230 nan 0.000 0.422 12 S N 1.102 116.838 115.700 0.059 0.000 2.525 12 S HA 0.980 5.505 4.470 0.091 0.000 0.278 12 S C -0.011 174.638 174.600 0.082 0.000 1.234 12 S CA 0.237 58.484 58.200 0.079 0.000 1.058 12 S CB 1.319 64.549 63.200 0.051 0.000 0.983 12 S HN 1.222 nan 8.310 nan 0.000 0.495 13 A N 2.171 125.073 122.820 0.137 0.000 2.588 13 A HA 0.860 5.235 4.320 0.091 0.000 0.290 13 A C -0.841 176.860 177.584 0.195 0.000 1.136 13 A CA -0.836 51.274 52.037 0.122 0.000 0.681 13 A CB 1.108 20.152 19.000 0.074 0.000 1.282 13 A HN 0.846 nan 8.150 nan 0.000 0.421 14 S N -0.777 115.009 115.700 0.144 0.000 2.634 14 S HA 0.699 5.224 4.470 0.091 0.000 0.296 14 S C -0.343 174.346 174.600 0.149 0.000 1.104 14 S CA -0.742 57.560 58.200 0.170 0.000 0.920 14 S CB 1.064 64.314 63.200 0.084 0.000 1.111 14 S HN 1.276 nan 8.310 nan 0.000 0.493 15 V N 1.977 121.997 119.914 0.177 0.000 2.752 15 V HA 0.350 4.525 4.120 0.091 0.000 0.306 15 V C 1.706 177.816 176.094 0.027 0.000 1.099 15 V CA 1.978 64.340 62.300 0.103 0.000 1.240 15 V CB -0.247 31.640 31.823 0.106 0.000 0.887 15 V HN 1.607 nan 8.190 nan 0.000 0.499 16 G N 3.648 112.435 108.800 -0.021 0.000 2.308 16 G HA2 -0.195 3.820 3.960 0.091 0.000 0.221 16 G HA3 -0.195 3.820 3.960 0.091 0.000 0.221 16 G C -0.019 174.845 174.900 -0.059 0.000 1.032 16 G CA 0.032 45.108 45.100 -0.040 0.000 0.623 16 G HN 0.690 nan 8.290 nan 0.000 0.506 17 D N 0.772 121.141 120.400 -0.051 0.000 2.419 17 D HA 0.354 5.049 4.640 0.091 0.000 0.236 17 D C 0.923 177.162 176.300 -0.102 0.000 1.165 17 D CA 0.146 54.109 54.000 -0.062 0.000 0.882 17 D CB 0.524 41.299 40.800 -0.041 0.000 1.201 17 D HN 0.564 nan 8.370 nan 0.000 0.443 18 R N 1.629 122.071 120.500 -0.097 0.000 2.204 18 R HA 0.343 4.737 4.340 0.091 0.000 0.341 18 R C -1.194 175.029 176.300 -0.128 0.000 1.035 18 R CA -0.523 55.503 56.100 -0.123 0.000 0.887 18 R CB 0.190 30.429 30.300 -0.103 0.000 1.114 18 R HN 0.134 nan 8.270 nan 0.000 0.473 19 V N 3.588 123.401 119.914 -0.168 0.000 2.617 19 V HA 0.415 4.590 4.120 0.091 0.000 0.298 19 V C -0.014 175.966 176.094 -0.191 0.000 1.048 19 V CA -0.421 61.776 62.300 -0.172 0.000 0.964 19 V CB 1.964 33.658 31.823 -0.215 0.000 1.004 19 V HN 0.825 nan 8.190 nan 0.000 0.466 20 T N 4.931 119.386 114.554 -0.164 0.000 2.949 20 T HA 0.622 5.027 4.350 0.091 0.000 0.300 20 T C -0.626 173.984 174.700 -0.149 0.000 0.988 20 T CA -0.156 61.844 62.100 -0.166 0.000 0.993 20 T CB 0.864 69.664 68.868 -0.113 0.000 0.984 20 T HN 0.384 nan 8.240 nan 0.000 0.442 21 I N 2.518 122.960 120.570 -0.212 0.000 2.474 21 I HA 0.638 4.863 4.170 0.091 0.000 0.294 21 I C 0.351 176.433 176.117 -0.057 0.000 1.005 21 I CA -0.770 60.452 61.300 -0.129 0.000 1.113 21 I CB 2.173 40.069 38.000 -0.174 0.000 1.289 21 I HN 0.543 nan 8.210 nan 0.000 0.436 22 T N 4.329 118.960 114.554 0.128 0.000 2.907 22 T HA 0.624 5.029 4.350 0.091 0.000 0.292 22 T C -1.281 173.639 174.700 0.366 0.000 1.043 22 T CA -0.337 61.919 62.100 0.260 0.000 1.003 22 T CB 1.444 70.402 68.868 0.151 0.000 1.084 22 T HN 0.677 nan 8.240 nan 0.000 0.483 23 c N 3.352 122.209 118.600 0.428 0.000 2.547 23 c HA 0.769 5.394 4.570 0.091 0.000 0.313 23 c C -0.325 173.913 174.090 0.246 0.000 1.191 23 c CA -0.767 55.715 56.329 0.256 0.000 1.474 23 c CB 1.305 43.852 42.510 0.061 0.000 2.081 23 c HN 0.992 nan 8.230 nan 0.000 0.476 24 R N 1.743 122.338 120.500 0.160 0.000 2.686 24 R HA 0.788 5.183 4.340 0.091 0.000 0.286 24 R C -0.706 175.653 176.300 0.099 0.000 0.969 24 R CA -0.359 55.843 56.100 0.171 0.000 0.898 24 R CB 1.942 32.321 30.300 0.132 0.000 1.183 24 R HN 0.777 nan 8.270 nan 0.000 0.456 25 A N 0.616 123.506 122.820 0.117 0.000 2.306 25 A HA 0.332 4.707 4.320 0.091 0.000 0.330 25 A C 0.853 178.471 177.584 0.057 0.000 1.146 25 A CA -0.609 51.461 52.037 0.055 0.000 0.827 25 A CB 1.134 20.163 19.000 0.049 0.000 1.178 25 A HN 0.849 nan 8.150 nan 0.000 0.490 26 S N -0.131 115.589 115.700 0.034 0.000 2.561 26 S HA 0.135 4.659 4.470 0.091 0.000 0.225 26 S C 0.452 175.072 174.600 0.034 0.000 0.977 26 S CA 0.749 58.969 58.200 0.033 0.000 0.926 26 S CB -0.532 62.683 63.200 0.024 0.000 0.769 26 S HN 0.988 nan 8.310 nan 0.000 0.533 27 Q N -0.419 119.404 119.800 0.038 0.000 2.578 27 Q HA 0.394 4.789 4.340 0.091 0.000 0.284 27 Q C -2.034 173.999 176.000 0.054 0.000 0.960 27 Q CA -1.008 54.819 55.803 0.039 0.000 0.809 27 Q CB 0.234 28.989 28.738 0.028 0.000 1.462 27 Q HN -0.026 nan 8.270 nan 0.000 0.392 28 D N 1.756 122.190 120.400 0.057 0.000 2.502 28 D HA 0.031 4.726 4.640 0.091 0.000 0.249 28 D C 0.372 176.715 176.300 0.072 0.000 1.188 28 D CA 0.383 54.427 54.000 0.075 0.000 0.890 28 D CB 0.481 41.314 40.800 0.055 0.000 1.140 28 D HN 0.582 nan 8.370 nan 0.000 0.505 29 I N 0.318 120.952 120.570 0.107 0.000 3.936 29 I HA 0.322 4.547 4.170 0.091 0.000 0.330 29 I C 1.042 177.229 176.117 0.116 0.000 1.509 29 I CA -0.829 60.511 61.300 0.066 0.000 1.126 29 I CB 0.039 38.025 38.000 -0.023 0.000 1.115 29 I HN 0.290 nan 8.210 nan 0.000 0.424 30 R N 2.782 123.373 120.500 0.151 0.000 3.943 30 R HA -0.340 4.055 4.340 0.091 0.000 0.368 30 R C 0.471 176.918 176.300 0.246 0.000 0.242 30 R CA 2.510 58.696 56.100 0.143 0.000 1.197 30 R CB -1.468 28.883 30.300 0.085 0.000 0.990 30 R HN 0.789 nan 8.270 nan 0.000 0.565 31 N N 0.441 119.252 118.700 0.186 0.000 2.197 31 N HA 0.145 4.940 4.740 0.091 0.000 0.228 31 N C -1.039 174.562 175.510 0.151 0.000 1.212 31 N CA -0.302 52.893 53.050 0.242 0.000 0.883 31 N CB 0.643 39.212 38.487 0.136 0.000 1.107 31 N HN 0.205 nan 8.380 nan 0.000 0.519 32 D N 1.767 122.207 120.400 0.067 0.000 2.608 32 D HA 0.145 4.840 4.640 0.091 0.000 0.224 32 D C -0.683 175.522 176.300 -0.159 0.000 1.123 32 D CA 0.273 54.260 54.000 -0.022 0.000 1.030 32 D CB 0.655 41.442 40.800 -0.022 0.000 1.093 32 D HN 0.403 nan 8.370 nan 0.000 0.497 33 L N -0.027 121.091 121.223 -0.176 0.000 2.424 33 L HA 0.719 5.114 4.340 0.091 0.000 0.258 33 L C -0.685 176.021 176.870 -0.274 0.000 0.995 33 L CA -0.556 54.056 54.840 -0.379 0.000 0.821 33 L CB 2.334 43.965 42.059 -0.714 0.000 1.383 33 L HN 0.205 nan 8.230 nan 0.000 0.410 34 G N 1.436 110.004 108.800 -0.386 0.000 2.667 34 G HA2 0.524 4.539 3.960 0.091 0.000 0.298 34 G HA3 0.524 4.539 3.960 0.091 0.000 0.298 34 G C -2.487 172.171 174.900 -0.403 0.000 1.377 34 G CA -0.487 44.445 45.100 -0.279 0.000 0.964 34 G HN 0.526 nan 8.290 nan 0.000 0.493 35 W N 0.144 121.342 121.300 -0.171 0.000 2.496 35 W HA 0.707 5.419 4.660 0.088 0.000 0.327 35 W C -0.879 175.483 176.519 -0.261 0.000 1.086 35 W CA -0.478 56.832 57.345 -0.059 0.000 1.222 35 W CB 1.651 31.116 29.460 0.009 0.000 1.304 35 W HN 0.400 nan 8.180 nan 0.000 0.547 36 Y N 0.915 121.400 120.300 0.309 0.000 2.545 36 Y HA 0.373 4.980 4.550 0.096 0.000 0.348 36 Y C -0.141 175.816 175.900 0.096 0.000 1.002 36 Y CA -1.399 56.805 58.100 0.174 0.000 1.039 36 Y CB 2.221 40.784 38.460 0.173 0.000 1.271 36 Y HN 0.417 nan 8.280 nan 0.000 0.467 37 Q N 1.576 121.407 119.800 0.052 0.000 2.365 37 Q HA 0.617 5.012 4.340 0.091 0.000 0.269 37 Q C -1.557 174.383 176.000 -0.100 0.000 1.061 37 Q CA -1.103 54.513 55.803 -0.312 0.000 0.816 37 Q CB 2.843 31.245 28.738 -0.560 0.000 1.325 37 Q HN 0.653 nan 8.270 nan 0.000 0.446 38 Q N 2.318 122.045 119.800 -0.122 0.000 2.274 38 Q HA 0.360 4.754 4.340 0.091 0.000 0.268 38 Q C -1.372 174.611 176.000 -0.029 0.000 1.015 38 Q CA -0.749 55.054 55.803 0.000 0.000 0.775 38 Q CB 1.551 30.370 28.738 0.134 0.000 1.256 38 Q HN 0.620 nan 8.270 nan 0.000 0.442 39 K N 3.821 124.216 120.400 -0.008 0.000 2.098 39 K HA 0.434 4.809 4.320 0.091 0.000 0.261 39 K C -2.518 174.097 176.600 0.026 0.000 0.987 39 K CA -1.958 54.337 56.287 0.012 0.000 0.916 39 K CB 0.823 33.336 32.500 0.022 0.000 1.039 39 K HN 0.490 nan 8.250 nan 0.000 0.455 40 P HA -0.083 nan 4.420 nan 0.000 0.260 40 P C 0.622 177.935 177.300 0.023 0.000 1.172 40 P CA 1.097 64.214 63.100 0.029 0.000 0.760 40 P CB 0.135 31.853 31.700 0.030 0.000 0.773 41 G N 1.319 110.131 108.800 0.019 0.000 2.179 41 G HA2 -0.248 3.767 3.960 0.091 0.000 0.260 41 G HA3 -0.248 3.767 3.960 0.091 0.000 0.260 41 G C 0.141 175.047 174.900 0.011 0.000 0.977 41 G CA 0.301 45.409 45.100 0.013 0.000 0.641 41 G HN 0.534 nan 8.290 nan 0.000 0.533 42 K N -0.285 120.124 120.400 0.014 0.000 2.349 42 K HA 0.892 5.267 4.320 0.091 0.000 0.243 42 K C 0.365 176.972 176.600 0.012 0.000 1.058 42 K CA 0.098 56.394 56.287 0.013 0.000 0.871 42 K CB 1.293 33.804 32.500 0.018 0.000 1.337 42 K HN 0.713 nan 8.250 nan 0.000 0.469 43 A N 1.500 124.327 122.820 0.012 0.000 2.302 43 A HA 0.551 4.926 4.320 0.091 0.000 0.285 43 A C -2.173 175.430 177.584 0.031 0.000 1.105 43 A CA -1.333 50.710 52.037 0.009 0.000 0.816 43 A CB -0.451 18.555 19.000 0.009 0.000 1.067 43 A HN 0.527 nan 8.150 nan 0.000 0.489 44 P HA 0.202 nan 4.420 nan 0.000 0.269 44 P C -0.916 176.490 177.300 0.176 0.000 1.209 44 P CA -0.034 63.127 63.100 0.103 0.000 0.776 44 P CB 0.633 32.358 31.700 0.041 0.000 0.876 45 K N 1.930 122.457 120.400 0.210 0.000 2.345 45 K HA 0.281 4.655 4.320 0.091 0.000 0.255 45 K C -0.334 176.345 176.600 0.133 0.000 0.934 45 K CA -0.883 55.500 56.287 0.161 0.000 0.801 45 K CB 1.511 34.038 32.500 0.045 0.000 1.137 45 K HN 0.229 nan 8.250 nan 0.000 0.424 46 K N 4.474 124.883 120.400 0.014 0.000 2.368 46 K HA 0.120 4.494 4.320 0.091 0.000 0.282 46 K C 0.229 176.691 176.600 -0.229 0.000 1.035 46 K CA -0.030 56.001 56.287 -0.427 0.000 0.973 46 K CB 0.585 32.846 32.500 -0.398 0.000 0.957 46 K HN 0.651 nan 8.250 nan 0.000 0.474 47 L N 4.136 125.209 121.223 -0.249 0.000 2.347 47 L HA 0.296 4.690 4.340 0.091 0.000 0.196 47 L C 0.543 177.381 176.870 -0.053 0.000 1.072 47 L CA 0.113 54.851 54.840 -0.171 0.000 0.817 47 L CB 0.193 42.102 42.059 -0.250 0.000 1.029 47 L HN 0.561 nan 8.230 nan 0.000 0.478 48 I N -1.297 119.271 120.570 -0.004 0.000 2.892 48 I HA 0.338 4.563 4.170 0.091 0.000 0.306 48 I C -1.322 174.850 176.117 0.092 0.000 1.078 48 I CA -0.984 60.352 61.300 0.060 0.000 1.032 48 I CB 2.502 40.590 38.000 0.145 0.000 1.229 48 I HN -0.031 nan 8.210 nan 0.000 0.435 49 Y N 1.965 122.252 120.300 -0.023 0.000 2.625 49 Y HA 0.709 5.312 4.550 0.089 0.000 0.338 49 Y C 0.155 176.057 175.900 0.003 0.000 1.123 49 Y CA -1.330 56.738 58.100 -0.053 0.000 1.046 49 Y CB 1.186 39.603 38.460 -0.071 0.000 1.299 49 Y HN 0.747 nan 8.280 nan 0.000 0.464 50 A N 0.904 123.793 122.820 0.116 0.000 2.745 50 A HA 0.071 4.446 4.320 0.091 0.000 0.296 50 A C 1.671 179.273 177.584 0.030 0.000 1.500 50 A CA 2.361 54.434 52.037 0.060 0.000 0.766 50 A CB -2.251 16.780 19.000 0.053 0.000 1.030 50 A HN 2.842 nan 8.150 nan 0.000 0.489 51 A N -3.350 119.526 122.820 0.093 0.000 2.621 51 A HA -0.333 4.042 4.320 0.091 0.000 0.235 51 A C 2.065 179.739 177.584 0.151 0.000 0.477 51 A CA 2.712 54.877 52.037 0.214 0.000 1.115 51 A CB -2.031 17.140 19.000 0.285 0.000 1.400 51 A HN 1.986 nan 8.150 nan 0.000 0.691 52 S N -1.169 114.539 115.700 0.013 0.000 2.593 52 S HA 0.317 4.842 4.470 0.091 0.000 0.235 52 S C 0.618 175.138 174.600 -0.132 0.000 1.059 52 S CA 0.533 58.715 58.200 -0.030 0.000 0.953 52 S CB 0.513 63.697 63.200 -0.026 0.000 0.897 52 S HN 0.738 nan 8.310 nan 0.000 0.507 53 S N 3.334 118.849 115.700 -0.310 0.000 2.516 53 S HA 0.231 4.756 4.470 0.091 0.000 0.282 53 S C -0.029 174.311 174.600 -0.434 0.000 1.286 53 S CA -0.112 57.793 58.200 -0.492 0.000 1.066 53 S CB 0.221 62.827 63.200 -0.990 0.000 0.884 53 S HN 0.256 nan 8.310 nan 0.000 0.491 54 L N 3.373 124.485 121.223 -0.185 0.000 2.417 54 L HA 0.235 4.630 4.340 0.091 0.000 0.268 54 L C 0.799 177.707 176.870 0.065 0.000 1.158 54 L CA 0.180 54.995 54.840 -0.041 0.000 0.819 54 L CB 0.657 42.723 42.059 0.011 0.000 1.112 54 L HN 0.634 nan 8.230 nan 0.000 0.458 55 Q N 1.328 121.200 119.800 0.119 0.000 2.259 55 Q HA 0.080 4.475 4.340 0.091 0.000 0.249 55 Q C -0.210 175.854 176.000 0.107 0.000 0.914 55 Q CA -0.109 55.805 55.803 0.184 0.000 0.904 55 Q CB 1.537 30.334 28.738 0.100 0.000 1.213 55 Q HN 0.633 nan 8.270 nan 0.000 0.428 56 S N 1.221 116.984 115.700 0.104 0.000 2.575 56 S HA 0.211 4.736 4.470 0.091 0.000 0.295 56 S C 0.905 175.536 174.600 0.051 0.000 1.267 56 S CA 1.240 59.481 58.200 0.069 0.000 1.074 56 S CB -0.327 62.907 63.200 0.056 0.000 0.829 56 S HN 0.871 nan 8.310 nan 0.000 0.497 57 G N 2.853 111.683 108.800 0.050 0.000 2.141 57 G HA2 -0.191 3.824 3.960 0.091 0.000 0.231 57 G HA3 -0.191 3.824 3.960 0.091 0.000 0.231 57 G C -0.092 174.842 174.900 0.057 0.000 0.984 57 G CA -0.016 45.112 45.100 0.047 0.000 0.660 57 G HN 1.032 nan 8.290 nan 0.000 0.525 58 V N 1.570 121.525 119.914 0.067 0.000 2.398 58 V HA 0.512 4.687 4.120 0.091 0.000 0.286 58 V C -1.474 174.715 176.094 0.159 0.000 1.026 58 V CA -1.657 60.701 62.300 0.097 0.000 0.868 58 V CB 1.646 33.494 31.823 0.042 0.000 0.982 58 V HN 0.147 nan 8.190 nan 0.000 0.443 59 P HA 0.034 nan 4.420 nan 0.000 0.265 59 P C 0.871 178.269 177.300 0.164 0.000 1.187 59 P CA 0.118 63.323 63.100 0.175 0.000 0.766 59 P CB 0.493 32.292 31.700 0.165 0.000 0.820 60 S N 2.765 118.499 115.700 0.057 0.000 2.547 60 S HA -0.167 4.358 4.470 0.091 0.000 0.235 60 S C 1.436 176.012 174.600 -0.040 0.000 0.980 60 S CA 0.418 58.633 58.200 0.024 0.000 0.941 60 S CB -0.663 62.537 63.200 -0.001 0.000 0.763 60 S HN 0.574 nan 8.310 nan 0.000 0.532 61 R N -0.188 120.230 120.500 -0.136 0.000 2.285 61 R HA 0.136 4.531 4.340 0.091 0.000 0.213 61 R C -0.576 175.492 176.300 -0.386 0.000 1.068 61 R CA 0.361 56.288 56.100 -0.289 0.000 1.004 61 R CB -0.534 29.526 30.300 -0.401 0.000 0.873 61 R HN 0.384 nan 8.270 nan 0.000 0.467 62 F N 1.896 121.801 119.950 -0.074 0.000 2.410 62 F HA 0.351 4.933 4.527 0.092 0.000 0.349 62 F C 0.290 176.031 175.800 -0.099 0.000 1.117 62 F CA -0.512 57.429 58.000 -0.097 0.000 1.104 62 F CB 1.733 40.699 39.000 -0.056 0.000 1.122 62 F HN 0.085 nan 8.300 nan 0.000 0.483 63 S N 1.687 117.410 115.700 0.038 0.000 2.556 63 S HA 0.942 5.467 4.470 0.091 0.000 0.271 63 S C -0.756 173.800 174.600 -0.073 0.000 1.135 63 S CA -0.746 57.445 58.200 -0.015 0.000 0.858 63 S CB 1.833 65.009 63.200 -0.041 0.000 1.114 63 S HN 0.925 nan 8.310 nan 0.000 0.468 64 G N 0.409 109.186 108.800 -0.039 0.000 2.563 64 G HA2 0.775 4.790 3.960 0.091 0.000 0.302 64 G HA3 0.775 4.790 3.960 0.091 0.000 0.302 64 G C -0.853 174.072 174.900 0.042 0.000 1.301 64 G CA -0.473 44.615 45.100 -0.019 0.000 0.965 64 G HN 1.673 nan 8.290 nan 0.000 0.480 65 S N -1.109 114.637 115.700 0.077 0.000 2.596 65 S HA 0.954 5.479 4.470 0.091 0.000 0.270 65 S C -0.196 174.417 174.600 0.021 0.000 1.155 65 S CA -0.105 58.117 58.200 0.035 0.000 0.827 65 S CB 1.754 64.943 63.200 -0.019 0.000 1.130 65 S HN 2.654 nan 8.310 nan 0.000 0.467 66 G N 0.046 108.779 108.800 -0.113 0.000 2.428 66 G HA2 0.475 4.490 3.960 0.091 0.000 0.681 66 G HA3 0.475 4.490 3.960 0.091 0.000 0.681 66 G C -0.706 173.823 174.900 -0.618 0.000 1.340 66 G CA -0.050 44.816 45.100 -0.391 0.000 0.915 66 G HN 2.340 nan 8.290 nan 0.000 0.645 67 S N -0.518 114.688 115.700 -0.823 0.000 2.567 67 S HA 0.991 5.516 4.470 0.091 0.000 0.270 67 S C 0.869 175.208 174.600 -0.436 0.000 1.152 67 S CA 0.732 58.605 58.200 -0.546 0.000 0.835 67 S CB 1.403 64.490 63.200 -0.188 0.000 1.115 67 S HN 3.120 nan 8.310 nan 0.000 0.459 68 G N 1.662 110.410 108.800 -0.087 0.000 3.127 68 G HA2 -0.262 3.753 3.960 0.091 0.000 0.280 68 G HA3 -0.262 3.753 3.960 0.091 0.000 0.280 68 G C 0.748 175.768 174.900 0.199 0.000 1.491 68 G CA 1.133 46.252 45.100 0.031 0.000 1.029 68 G HN 2.292 nan 8.290 nan 0.000 0.582 69 T N -2.257 112.371 114.554 0.123 0.000 3.058 69 T HA 0.494 4.899 4.350 0.091 0.000 0.278 69 T C -0.021 174.836 174.700 0.262 0.000 0.974 69 T CA 1.178 63.430 62.100 0.252 0.000 0.893 69 T CB 0.937 69.882 68.868 0.129 0.000 1.138 69 T HN 0.608 nan 8.240 nan 0.000 0.529 70 D N 0.508 120.927 120.400 0.032 0.000 2.471 70 D HA 0.580 5.275 4.640 0.091 0.000 0.245 70 D C -1.301 174.908 176.300 -0.151 0.000 1.116 70 D CA -0.536 53.492 54.000 0.047 0.000 0.853 70 D CB 0.765 41.554 40.800 -0.018 0.000 1.123 70 D HN 0.092 nan 8.370 nan 0.000 0.540 71 F N 1.131 121.153 119.950 0.119 0.000 2.598 71 F HA 0.693 5.279 4.527 0.098 0.000 0.327 71 F C 0.296 176.260 175.800 0.272 0.000 1.057 71 F CA -0.698 57.423 58.000 0.202 0.000 0.957 71 F CB 2.495 41.637 39.000 0.236 0.000 1.278 71 F HN 0.023 nan 8.300 nan 0.000 0.484 72 T N 2.358 117.175 114.554 0.438 0.000 3.105 72 T HA 0.403 4.808 4.350 0.091 0.000 0.321 72 T C -1.528 173.077 174.700 -0.160 0.000 1.135 72 T CA -0.492 61.699 62.100 0.153 0.000 1.053 72 T CB 1.594 70.479 68.868 0.029 0.000 1.133 72 T HN 0.578 nan 8.240 nan 0.000 0.463 73 L N 2.988 123.818 121.223 -0.655 0.000 2.296 73 L HA 0.717 5.112 4.340 0.091 0.000 0.286 73 L C -0.683 175.883 176.870 -0.506 0.000 1.023 73 L CA -0.232 54.015 54.840 -0.989 0.000 0.812 73 L CB 1.149 42.114 42.059 -1.824 0.000 1.223 73 L HN 0.685 nan 8.230 nan 0.000 0.421 74 T N 5.631 119.982 114.554 -0.339 0.000 2.863 74 T HA 0.518 4.923 4.350 0.091 0.000 0.285 74 T C -0.590 173.974 174.700 -0.226 0.000 1.009 74 T CA -0.348 61.606 62.100 -0.244 0.000 0.989 74 T CB 2.010 70.774 68.868 -0.173 0.000 1.004 74 T HN 0.438 nan 8.240 nan 0.000 0.455 75 I N 1.661 122.075 120.570 -0.260 0.000 2.436 75 I HA 0.288 4.513 4.170 0.091 0.000 0.289 75 I C 0.970 176.921 176.117 -0.278 0.000 1.010 75 I CA -0.252 60.844 61.300 -0.340 0.000 1.098 75 I CB 2.021 39.782 38.000 -0.398 0.000 1.266 75 I HN 0.630 nan 8.210 nan 0.000 0.434 76 S N 3.008 118.542 115.700 -0.278 0.000 2.335 76 S HA -0.019 4.506 4.470 0.091 0.000 0.217 76 S C 0.626 175.114 174.600 -0.186 0.000 1.032 76 S CA 0.729 58.809 58.200 -0.200 0.000 0.985 76 S CB 0.074 63.170 63.200 -0.173 0.000 0.896 76 S HN 0.616 nan 8.310 nan 0.000 0.445 77 S N 1.594 117.164 115.700 -0.216 0.000 2.774 77 S HA 0.396 4.921 4.470 0.091 0.000 0.297 77 S C -0.814 173.660 174.600 -0.210 0.000 1.143 77 S CA -0.602 57.494 58.200 -0.173 0.000 1.090 77 S CB 0.422 63.545 63.200 -0.129 0.000 1.019 77 S HN 0.263 nan 8.310 nan 0.000 0.482 78 L N 5.081 126.180 121.223 -0.206 0.000 2.584 78 L HA 0.212 4.607 4.340 0.091 0.000 0.272 78 L C 0.061 176.822 176.870 -0.183 0.000 1.195 78 L CA 0.928 55.616 54.840 -0.253 0.000 0.920 78 L CB 0.416 42.312 42.059 -0.273 0.000 1.173 78 L HN 0.709 nan 8.230 nan 0.000 0.489 79 Q N 6.453 126.144 119.800 -0.182 0.000 2.215 79 Q HA 0.339 4.734 4.340 0.091 0.000 0.256 79 Q C -1.602 174.419 176.000 0.035 0.000 0.972 79 Q CA -1.957 53.813 55.803 -0.055 0.000 0.889 79 Q CB 0.985 29.701 28.738 -0.035 0.000 1.281 79 Q HN 0.375 nan 8.270 nan 0.000 0.456 80 P HA -0.176 nan 4.420 nan 0.000 0.220 80 P C -0.087 177.422 177.300 0.350 0.000 1.144 80 P CA 1.408 64.707 63.100 0.331 0.000 0.800 80 P CB 0.427 32.235 31.700 0.181 0.000 0.772 81 E N -1.873 118.449 120.200 0.203 0.000 2.481 81 E HA 0.012 4.417 4.350 0.091 0.000 0.198 81 E C 0.782 177.489 176.600 0.179 0.000 1.027 81 E CA 0.220 56.733 56.400 0.189 0.000 0.900 81 E CB -0.536 29.243 29.700 0.132 0.000 0.993 81 E HN 0.189 nan 8.360 nan 0.000 0.482 82 D N 0.099 120.553 120.400 0.090 0.000 2.340 82 D HA 0.021 4.715 4.640 0.091 0.000 0.220 82 D C -0.548 175.768 176.300 0.027 0.000 1.039 82 D CA 0.116 54.165 54.000 0.082 0.000 0.866 82 D CB -0.059 40.725 40.800 -0.027 0.000 0.913 82 D HN 0.150 nan 8.370 nan 0.000 0.523 83 F N 1.198 121.246 119.950 0.162 0.000 2.471 83 F HA 0.456 5.036 4.527 0.088 0.000 0.365 83 F C 0.939 176.805 175.800 0.110 0.000 1.095 83 F CA -0.244 57.842 58.000 0.142 0.000 1.174 83 F CB 0.684 39.734 39.000 0.084 0.000 1.105 83 F HN -0.154 nan 8.300 nan 0.000 0.535 84 A N 1.434 124.409 122.820 0.258 0.000 2.410 84 A HA 0.604 4.979 4.320 0.091 0.000 0.300 84 A C -0.600 177.012 177.584 0.045 0.000 1.077 84 A CA -0.588 51.498 52.037 0.080 0.000 0.610 84 A CB 0.473 19.430 19.000 -0.071 0.000 1.371 84 A HN 0.569 nan 8.150 nan 0.000 0.510 85 T N -1.193 113.307 114.554 -0.091 0.000 2.875 85 T HA 0.717 5.121 4.350 0.091 0.000 0.284 85 T C -1.024 173.484 174.700 -0.320 0.000 0.995 85 T CA -0.117 61.911 62.100 -0.121 0.000 1.060 85 T CB 0.555 69.306 68.868 -0.194 0.000 0.967 85 T HN 0.601 nan 8.240 nan 0.000 0.476 86 Y N 1.430 121.614 120.300 -0.193 0.000 2.377 86 Y HA 0.606 5.207 4.550 0.085 0.000 0.339 86 Y C -0.664 175.172 175.900 -0.107 0.000 1.011 86 Y CA -1.125 56.953 58.100 -0.037 0.000 1.093 86 Y CB 1.612 40.127 38.460 0.091 0.000 1.201 86 Y HN 0.661 nan 8.280 nan 0.000 0.455 87 Y N 1.162 121.712 120.300 0.416 0.000 2.462 87 Y HA 0.555 5.105 4.550 -0.001 0.000 0.346 87 Y C -0.155 175.891 175.900 0.244 0.000 0.976 87 Y CA -1.571 56.724 58.100 0.324 0.000 1.044 87 Y CB 1.604 40.222 38.460 0.264 0.000 1.230 87 Y HN 0.754 nan 8.280 nan 0.000 0.455 88 c N 2.818 121.478 118.600 0.100 0.000 2.376 88 c HA 0.885 5.510 4.570 0.091 0.000 0.335 88 c C -0.827 173.047 174.090 -0.360 0.000 1.229 88 c CA -1.021 54.982 56.329 -0.543 0.000 1.867 88 c CB 0.267 42.096 42.510 -1.136 0.000 2.319 88 c HN 0.809 nan 8.230 nan 0.000 0.515 89 L N 3.314 124.234 121.223 -0.505 0.000 2.362 89 L HA 0.467 4.862 4.340 0.091 0.000 0.275 89 L C -0.223 176.247 176.870 -0.667 0.000 0.998 89 L CA -0.032 54.376 54.840 -0.721 0.000 0.820 89 L CB 1.547 43.123 42.059 -0.805 0.000 1.270 89 L HN 0.915 nan 8.230 nan 0.000 0.415 90 Q N 4.231 123.653 119.800 -0.630 0.000 2.322 90 Q HA 0.258 4.653 4.340 0.091 0.000 0.256 90 Q C -0.809 174.939 176.000 -0.421 0.000 0.960 90 Q CA 0.110 55.638 55.803 -0.457 0.000 0.934 90 Q CB 1.187 29.736 28.738 -0.316 0.000 1.200 90 Q HN 0.855 nan 8.270 nan 0.000 0.435 91 Q N 3.078 122.676 119.800 -0.336 0.000 2.175 91 Q HA 0.081 4.476 4.340 0.091 0.000 0.225 91 Q C 0.522 176.504 176.000 -0.030 0.000 0.837 91 Q CA -0.148 55.529 55.803 -0.209 0.000 1.032 91 Q CB 0.456 29.054 28.738 -0.234 0.000 1.137 91 Q HN 0.583 nan 8.270 nan 0.000 0.483 92 N N 0.016 118.691 118.700 -0.043 0.000 2.250 92 N HA -0.057 4.738 4.740 0.091 0.000 0.181 92 N C 0.673 176.204 175.510 0.036 0.000 1.017 92 N CA 0.914 53.965 53.050 0.002 0.000 0.866 92 N CB 0.521 39.002 38.487 -0.009 0.000 0.985 92 N HN 0.069 nan 8.380 nan 0.000 0.429 93 S N -1.549 114.179 115.700 0.046 0.000 3.605 93 S HA 0.364 4.889 4.470 0.091 0.000 0.301 93 S C -1.380 173.286 174.600 0.110 0.000 1.083 93 S CA -0.775 57.460 58.200 0.059 0.000 1.109 93 S CB -0.295 62.924 63.200 0.032 0.000 1.364 93 S HN 0.261 nan 8.310 nan 0.000 0.758 94 N N 1.603 120.347 118.700 0.074 0.000 2.294 94 N HA 0.029 4.824 4.740 0.091 0.000 0.263 94 N C -1.111 174.511 175.510 0.187 0.000 1.281 94 N CA 0.441 53.542 53.050 0.085 0.000 0.846 94 N CB -0.020 38.489 38.487 0.038 0.000 1.061 94 N HN 0.364 nan 8.380 nan 0.000 0.478 95 W N 2.066 123.318 121.300 -0.080 0.000 2.435 95 W HA 0.029 4.740 4.660 0.085 0.000 0.337 95 W C 0.296 176.748 176.519 -0.112 0.000 1.300 95 W CA -0.040 57.220 57.345 -0.142 0.000 1.298 95 W CB -0.605 28.785 29.460 -0.118 0.000 1.217 95 W HN 0.281 nan 8.180 nan 0.000 0.565 96 T N 4.600 119.113 114.554 -0.068 0.000 2.912 96 T HA 0.590 4.995 4.350 0.091 0.000 0.299 96 T C -0.818 173.738 174.700 -0.241 0.000 1.052 96 T CA -0.585 61.502 62.100 -0.023 0.000 0.996 96 T CB 1.366 70.223 68.868 -0.017 0.000 1.070 96 T HN -0.052 nan 8.240 nan 0.000 0.465 97 F N 0.434 120.332 119.950 -0.088 0.000 2.585 97 F HA 0.787 5.376 4.527 0.104 0.000 0.350 97 F C 1.117 176.887 175.800 -0.051 0.000 1.074 97 F CA -0.726 57.207 58.000 -0.112 0.000 1.032 97 F CB 1.035 39.944 39.000 -0.153 0.000 1.330 97 F HN 0.697 nan 8.300 nan 0.000 0.495 98 G N -0.561 108.380 108.800 0.235 0.000 2.434 98 G HA2 0.437 4.452 3.960 0.091 0.000 0.330 98 G HA3 0.437 4.452 3.960 0.091 0.000 0.330 98 G C -0.270 174.795 174.900 0.276 0.000 1.155 98 G CA -0.447 44.763 45.100 0.183 0.000 0.917 98 G HN 0.564 nan 8.290 nan 0.000 0.493 99 Q N -0.206 119.715 119.800 0.203 0.000 2.226 99 Q HA 0.280 4.675 4.340 0.091 0.000 0.204 99 Q C 1.322 177.483 176.000 0.268 0.000 0.975 99 Q CA 1.385 57.311 55.803 0.203 0.000 0.866 99 Q CB -0.107 28.708 28.738 0.129 0.000 0.915 99 Q HN 1.284 nan 8.270 nan 0.000 0.440 100 G N -1.279 107.645 108.800 0.208 0.000 2.640 100 G HA2 -0.013 4.002 3.960 0.091 0.000 0.686 100 G HA3 -0.013 4.002 3.960 0.091 0.000 0.686 100 G C -0.825 174.060 174.900 -0.026 0.000 1.229 100 G CA -0.630 44.441 45.100 -0.049 0.000 0.796 100 G HN -0.053 nan 8.290 nan 0.000 0.654 101 T N 1.575 116.093 114.554 -0.060 0.000 2.906 101 T HA 0.579 4.983 4.350 0.091 0.000 0.302 101 T C 0.150 174.884 174.700 0.056 0.000 1.002 101 T CA -0.570 61.553 62.100 0.037 0.000 0.988 101 T CB 1.200 70.123 68.868 0.091 0.000 0.972 101 T HN 0.876 nan 8.240 nan 0.000 0.447 102 K N 1.634 122.066 120.400 0.053 0.000 2.213 102 K HA 0.675 5.050 4.320 0.091 0.000 0.270 102 K C -0.222 176.454 176.600 0.127 0.000 1.002 102 K CA -0.915 55.426 56.287 0.090 0.000 0.868 102 K CB 1.200 33.736 32.500 0.060 0.000 1.093 102 K HN 0.354 nan 8.250 nan 0.000 0.454 103 V N 0.667 120.695 119.914 0.190 0.000 2.350 103 V HA 0.438 4.613 4.120 0.091 0.000 0.276 103 V C -1.038 175.263 176.094 0.346 0.000 1.028 103 V CA -0.624 61.790 62.300 0.191 0.000 0.860 103 V CB 0.622 32.503 31.823 0.096 0.000 0.990 103 V HN 0.977 nan 8.190 nan 0.000 0.453 104 D N 4.288 124.867 120.400 0.299 0.000 2.490 104 D HA 0.438 5.133 4.640 0.091 0.000 0.232 104 D C 0.072 176.476 176.300 0.175 0.000 1.053 104 D CA -1.115 53.046 54.000 0.269 0.000 0.914 104 D CB 1.740 42.602 40.800 0.104 0.000 1.431 104 D HN 0.379 nan 8.370 nan 0.000 0.483 105 I N 0.616 121.084 120.570 -0.171 0.000 2.996 105 I HA -0.162 4.063 4.170 0.091 0.000 0.311 105 I C 1.135 177.223 176.117 -0.048 0.000 1.219 105 I CA 0.538 61.681 61.300 -0.261 0.000 1.452 105 I CB -0.529 37.236 38.000 -0.391 0.000 1.319 105 I HN 0.531 nan 8.210 nan 0.000 0.564 106 K N 0.000 120.403 120.400 0.004 0.000 2.780 106 K HA 0.000 4.375 4.320 0.091 0.000 0.191 106 K CA 0.000 56.298 56.287 0.019 0.000 0.838 106 K CB 0.000 32.525 32.500 0.041 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543