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 2vz4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYSVGQVAGF AGVTVRTLHH YDDIGLLVPS ERSHAGHRRY SDADLDRLQQ DATA SEQUENCE ILFYRELGFP LDEVAALLDD XXXXXRAHLR RQHELLSARI GKLQKMAAAV DATA SEQUENCE EQAME 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.287 174.600 -0.521 0.000 1.055 2 S CA 0.000 57.899 58.200 -0.502 0.000 1.107 2 S CB 0.000 63.093 63.200 -0.179 0.000 0.593 3 Y N 1.414 121.839 120.300 0.209 0.000 2.499 3 Y HA 0.729 5.265 4.550 -0.023 0.000 0.347 3 Y C 0.924 176.966 175.900 0.238 0.000 0.987 3 Y CA -0.667 57.574 58.100 0.235 0.000 1.044 3 Y CB 2.099 40.752 38.460 0.322 0.000 1.245 3 Y HN 0.973 nan 8.280 nan 0.000 0.461 4 S N 0.325 116.206 115.700 0.301 0.000 2.624 4 S HA 0.156 4.612 4.470 -0.024 0.000 0.263 4 S C 1.256 175.966 174.600 0.183 0.000 1.287 4 S CA -0.164 58.174 58.200 0.229 0.000 0.990 4 S CB 1.032 64.319 63.200 0.145 0.000 0.950 4 S HN 0.889 nan 8.310 nan 0.000 0.561 5 V N -0.399 119.615 119.914 0.167 0.000 2.407 5 V HA 0.096 4.201 4.120 -0.024 0.000 0.248 5 V C 2.233 178.253 176.094 -0.123 0.000 1.055 5 V CA 2.024 64.344 62.300 0.033 0.000 1.049 5 V CB -1.992 29.863 31.823 0.053 0.000 0.662 5 V HN 0.972 nan 8.190 nan 0.000 0.455 6 G N -0.673 108.071 108.800 -0.094 0.000 2.404 6 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.215 6 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.215 6 G C 1.512 176.244 174.900 -0.280 0.000 1.174 6 G CA 0.955 45.966 45.100 -0.149 0.000 0.780 6 G HN 0.590 nan 8.290 nan 0.000 0.537 7 Q N -0.198 119.410 119.800 -0.320 0.000 2.002 7 Q HA -0.116 4.210 4.340 -0.024 0.000 0.204 7 Q C 2.879 178.083 176.000 -1.328 0.000 0.988 7 Q CA 1.781 57.135 55.803 -0.748 0.000 0.843 7 Q CB -0.471 28.029 28.738 -0.396 0.000 0.908 7 Q HN 0.361 nan 8.270 nan 0.000 0.420 8 V N 1.062 120.533 119.914 -0.738 0.000 2.407 8 V HA -0.279 3.827 4.120 -0.024 0.000 0.248 8 V C 2.312 178.168 176.094 -0.398 0.000 1.055 8 V CA 1.691 63.686 62.300 -0.508 0.000 1.049 8 V CB -1.073 30.510 31.823 -0.400 0.000 0.662 8 V HN 0.414 nan 8.190 nan 0.000 0.455 9 A N 0.628 123.232 122.820 -0.361 0.000 1.917 9 A HA -0.164 4.142 4.320 -0.024 0.000 0.219 9 A C 2.418 179.866 177.584 -0.226 0.000 1.182 9 A CA 2.189 54.071 52.037 -0.258 0.000 0.633 9 A CB -1.221 17.644 19.000 -0.226 0.000 0.819 9 A HN 0.538 nan 8.150 nan 0.000 0.448 10 G N -1.392 107.218 108.800 -0.318 0.000 2.403 10 G HA2 -0.031 3.915 3.960 -0.024 0.000 0.216 10 G HA3 -0.031 3.915 3.960 -0.024 0.000 0.216 10 G C 1.287 176.150 174.900 -0.061 0.000 1.154 10 G CA 1.016 45.987 45.100 -0.216 0.000 0.784 10 G HN 0.393 nan 8.290 nan 0.000 0.538 11 F N 1.722 121.612 119.950 -0.100 0.000 2.084 11 F HA 0.167 4.680 4.527 -0.023 0.000 0.296 11 F C 2.942 178.689 175.800 -0.088 0.000 1.111 11 F CA 0.354 58.288 58.000 -0.110 0.000 1.224 11 F CB -1.089 37.808 39.000 -0.172 0.000 0.991 11 F HN 0.248 nan 8.300 nan 0.000 0.471 12 A N -0.571 122.300 122.820 0.085 0.000 2.072 12 A HA 0.384 4.690 4.320 -0.024 0.000 0.216 12 A C 1.897 179.485 177.584 0.008 0.000 1.156 12 A CA 0.902 52.959 52.037 0.033 0.000 0.701 12 A CB -1.118 17.883 19.000 0.002 0.000 0.816 12 A HN 0.705 nan 8.150 nan 0.000 0.458 13 G N -0.698 108.090 108.800 -0.020 0.000 2.248 13 G HA2 -0.007 3.939 3.960 -0.024 0.000 0.263 13 G HA3 -0.007 3.939 3.960 -0.024 0.000 0.263 13 G C 0.116 174.992 174.900 -0.041 0.000 1.082 13 G CA 0.542 45.625 45.100 -0.028 0.000 0.863 13 G HN 1.788 nan 8.290 nan 0.000 0.495 14 V N -2.470 117.401 119.914 -0.071 0.000 2.864 14 V HA 0.950 5.055 4.120 -0.024 0.000 0.314 14 V C 0.698 176.712 176.094 -0.133 0.000 1.073 14 V CA -0.159 62.086 62.300 -0.091 0.000 0.956 14 V CB 1.621 33.386 31.823 -0.098 0.000 1.023 14 V HN 1.319 nan 8.190 nan 0.000 0.435 15 T N 0.360 114.830 114.554 -0.139 0.000 2.900 15 T HA 0.244 4.580 4.350 -0.024 0.000 0.307 15 T C 1.203 175.770 174.700 -0.222 0.000 1.065 15 T CA 0.314 62.320 62.100 -0.157 0.000 1.105 15 T CB 1.188 69.975 68.868 -0.135 0.000 0.979 15 T HN 0.819 nan 8.240 nan 0.000 0.544 16 V N 2.117 121.885 119.914 -0.244 0.000 2.324 16 V HA -0.182 3.924 4.120 -0.024 0.000 0.250 16 V C 2.947 178.741 176.094 -0.500 0.000 1.060 16 V CA 2.272 64.350 62.300 -0.370 0.000 1.042 16 V CB -1.122 30.485 31.823 -0.361 0.000 0.650 16 V HN 0.937 nan 8.190 nan 0.000 0.450 17 R N 0.933 121.238 120.500 -0.325 0.000 2.103 17 R HA -0.168 4.158 4.340 -0.024 0.000 0.242 17 R C 2.223 178.421 176.300 -0.170 0.000 1.142 17 R CA 2.506 58.490 56.100 -0.193 0.000 0.960 17 R CB -1.423 28.818 30.300 -0.098 0.000 0.858 17 R HN 0.561 nan 8.270 nan 0.000 0.439 18 T N 1.218 115.619 114.554 -0.255 0.000 2.665 18 T HA -0.143 4.193 4.350 -0.024 0.000 0.268 18 T C 1.769 176.150 174.700 -0.532 0.000 1.035 18 T CA 1.764 63.605 62.100 -0.432 0.000 1.151 18 T CB -0.257 68.330 68.868 -0.469 0.000 0.862 18 T HN 0.191 nan 8.240 nan 0.000 0.438 19 L N -0.243 120.771 121.223 -0.348 0.000 2.201 19 L HA -0.071 4.255 4.340 -0.024 0.000 0.212 19 L C 2.494 179.417 176.870 0.089 0.000 1.105 19 L CA 1.343 56.083 54.840 -0.166 0.000 0.775 19 L CB -0.625 41.306 42.059 -0.214 0.000 0.913 19 L HN 0.473 nan 8.230 nan 0.000 0.440 20 H N -2.308 116.771 119.070 0.016 0.000 2.333 20 H HA -0.173 4.370 4.556 -0.020 0.000 0.302 20 H C 2.308 177.700 175.328 0.107 0.000 1.075 20 H CA 1.092 57.181 56.048 0.069 0.000 1.348 20 H CB 0.156 29.943 29.762 0.042 0.000 1.393 20 H HN 0.269 nan 8.280 nan 0.000 0.509 21 H N 0.408 119.533 119.070 0.092 0.000 2.290 21 H HA -0.194 4.347 4.556 -0.024 0.000 0.298 21 H C 1.636 177.100 175.328 0.227 0.000 1.087 21 H CA 1.809 57.917 56.048 0.099 0.000 1.291 21 H CB -0.409 29.369 29.762 0.026 0.000 1.369 21 H HN 0.310 nan 8.280 nan 0.000 0.492 22 Y N 0.300 120.614 120.300 0.024 0.000 2.274 22 Y HA -0.125 4.410 4.550 -0.024 0.000 0.290 22 Y C 2.468 178.368 175.900 0.001 0.000 1.145 22 Y CA 1.320 59.397 58.100 -0.039 0.000 1.203 22 Y CB -1.042 37.445 38.460 0.045 0.000 0.984 22 Y HN 0.420 nan 8.280 nan 0.000 0.533 23 D N -0.091 120.449 120.400 0.232 0.000 2.084 23 D HA -0.156 4.470 4.640 -0.024 0.000 0.196 23 D C 1.458 177.809 176.300 0.084 0.000 0.985 23 D CA 1.689 55.785 54.000 0.160 0.000 0.826 23 D CB -0.121 40.787 40.800 0.180 0.000 0.978 23 D HN 0.266 nan 8.370 nan 0.000 0.456 24 D N -0.637 119.808 120.400 0.076 0.000 2.123 24 D HA -0.121 4.505 4.640 -0.024 0.000 0.196 24 D C 2.025 178.325 176.300 0.001 0.000 0.992 24 D CA 0.934 54.961 54.000 0.044 0.000 0.833 24 D CB -0.044 40.808 40.800 0.086 0.000 0.954 24 D HN 0.312 nan 8.370 nan 0.000 0.455 25 I N -0.368 120.162 120.570 -0.067 0.000 2.361 25 I HA -0.086 4.070 4.170 -0.024 0.000 0.251 25 I C 1.532 177.629 176.117 -0.034 0.000 1.133 25 I CA 0.957 62.203 61.300 -0.090 0.000 1.413 25 I CB -0.260 37.628 38.000 -0.186 0.000 1.073 25 I HN 0.206 nan 8.210 nan 0.000 0.424 26 G N 0.932 109.729 108.800 -0.005 0.000 2.171 26 G HA2 -0.250 3.696 3.960 -0.024 0.000 0.238 26 G HA3 -0.250 3.696 3.960 -0.024 0.000 0.238 26 G C 0.542 175.439 174.900 -0.005 0.000 1.039 26 G CA 0.312 45.415 45.100 0.005 0.000 0.759 26 G HN 0.306 nan 8.290 nan 0.000 0.501 27 L N -1.069 120.149 121.223 -0.008 0.000 2.357 27 L HA 0.748 5.074 4.340 -0.024 0.000 0.211 27 L C 0.603 177.477 176.870 0.007 0.000 1.075 27 L CA 0.988 55.798 54.840 -0.050 0.000 0.830 27 L CB 0.421 42.374 42.059 -0.177 0.000 0.996 27 L HN 0.600 nan 8.230 nan 0.000 0.467 28 L N 0.319 121.601 121.223 0.100 0.000 2.611 28 L HA 0.495 4.821 4.340 -0.024 0.000 0.263 28 L C -1.704 175.294 176.870 0.213 0.000 0.969 28 L CA -0.238 54.709 54.840 0.178 0.000 0.894 28 L CB 1.666 43.884 42.059 0.264 0.000 1.229 28 L HN -0.263 nan 8.230 nan 0.000 0.416 29 V N 6.308 126.302 119.914 0.133 0.000 2.407 29 V HA 0.537 4.643 4.120 -0.024 0.000 0.291 29 V C -1.942 174.132 176.094 -0.033 0.000 1.018 29 V CA -1.505 60.830 62.300 0.058 0.000 0.842 29 V CB 1.409 33.249 31.823 0.028 0.000 0.996 29 V HN 0.632 nan 8.190 nan 0.000 0.426 30 P HA 0.027 nan 4.420 nan 0.000 0.266 30 P C 1.066 178.252 177.300 -0.190 0.000 1.186 30 P CA 0.293 63.122 63.100 -0.452 0.000 0.767 30 P CB 0.519 31.831 31.700 -0.647 0.000 0.820 31 S N 1.253 116.871 115.700 -0.137 0.000 2.382 31 S HA -0.146 4.310 4.470 -0.024 0.000 0.228 31 S C 0.546 175.107 174.600 -0.064 0.000 1.027 31 S CA 1.124 59.286 58.200 -0.064 0.000 0.991 31 S CB -0.653 62.529 63.200 -0.031 0.000 0.823 31 S HN 0.756 nan 8.310 nan 0.000 0.469 32 E N -0.680 119.470 120.200 -0.084 0.000 2.425 32 E HA 0.683 5.018 4.350 -0.024 0.000 0.272 32 E C -1.222 175.339 176.600 -0.064 0.000 1.061 32 E CA -1.353 55.012 56.400 -0.059 0.000 0.877 32 E CB 1.036 30.714 29.700 -0.037 0.000 1.590 32 E HN 0.058 nan 8.360 nan 0.000 0.462 33 R N 0.066 120.545 120.500 -0.035 0.000 2.836 33 R HA 0.574 4.900 4.340 -0.024 0.000 0.269 33 R C -0.632 175.667 176.300 -0.001 0.000 1.010 33 R CA -0.913 55.180 56.100 -0.011 0.000 0.930 33 R CB 1.988 32.286 30.300 -0.003 0.000 1.218 33 R HN 0.765 nan 8.270 nan 0.000 0.473 34 S N -0.250 115.456 115.700 0.009 0.000 2.617 34 S HA -0.032 4.424 4.470 -0.024 0.000 0.259 34 S C 1.128 175.727 174.600 -0.002 0.000 1.301 34 S CA -0.450 57.743 58.200 -0.011 0.000 0.984 34 S CB 0.559 63.711 63.200 -0.080 0.000 0.954 34 S HN 0.809 nan 8.310 nan 0.000 0.572 35 H N 0.818 119.848 119.070 -0.066 0.000 2.460 35 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 35 H C 1.901 177.197 175.328 -0.053 0.000 1.103 35 H CA 1.836 57.853 56.048 -0.052 0.000 1.292 35 H CB -0.484 29.247 29.762 -0.051 0.000 1.376 35 H HN 0.769 nan 8.280 nan 0.000 0.531 36 A N -0.447 122.322 122.820 -0.085 0.000 1.975 36 A HA 0.204 4.510 4.320 -0.024 0.000 0.215 36 A C 2.072 179.662 177.584 0.010 0.000 1.170 36 A CA 1.327 53.308 52.037 -0.093 0.000 0.656 36 A CB -0.188 18.666 19.000 -0.245 0.000 0.821 36 A HN 0.624 nan 8.150 nan 0.000 0.449 37 G N -1.795 107.031 108.800 0.043 0.000 2.164 37 G HA2 -0.124 3.822 3.960 -0.024 0.000 0.154 37 G HA3 -0.124 3.822 3.960 -0.024 0.000 0.154 37 G C -0.092 174.931 174.900 0.205 0.000 1.014 37 G CA -0.005 45.153 45.100 0.096 0.000 0.683 37 G HN 0.732 nan 8.290 nan 0.000 0.500 38 H N 0.892 119.967 119.070 0.007 0.000 2.610 38 H HA 0.436 4.976 4.556 -0.028 0.000 0.336 38 H C 0.814 176.158 175.328 0.027 0.000 1.087 38 H CA -0.568 55.500 56.048 0.034 0.000 1.405 38 H CB 0.810 30.602 29.762 0.049 0.000 1.460 38 H HN 0.196 nan 8.280 nan 0.000 0.538 39 R N 2.009 122.603 120.500 0.157 0.000 2.641 39 R HA 0.204 4.530 4.340 -0.024 0.000 0.269 39 R C 0.011 176.332 176.300 0.034 0.000 1.074 39 R CA -0.318 55.801 56.100 0.033 0.000 1.133 39 R CB 0.547 30.856 30.300 0.015 0.000 1.029 39 R HN 0.444 nan 8.270 nan 0.000 0.488 40 R N 2.637 123.067 120.500 -0.117 0.000 2.468 40 R HA 0.208 4.534 4.340 -0.024 0.000 0.302 40 R C -1.323 174.899 176.300 -0.130 0.000 1.041 40 R CA -0.710 55.365 56.100 -0.041 0.000 0.899 40 R CB 0.870 31.150 30.300 -0.033 0.000 1.167 40 R HN 0.544 nan 8.270 nan 0.000 0.483 41 Y N 0.569 120.953 120.300 0.139 0.000 2.308 41 Y HA 0.235 4.772 4.550 -0.021 0.000 0.329 41 Y C 1.468 177.502 175.900 0.224 0.000 1.111 41 Y CA 0.069 58.286 58.100 0.196 0.000 1.179 41 Y CB 1.371 39.984 38.460 0.256 0.000 1.201 41 Y HN 0.510 nan 8.280 nan 0.000 0.483 42 S N 0.329 116.216 115.700 0.311 0.000 2.738 42 S HA 0.245 4.701 4.470 -0.024 0.000 0.284 42 S C 0.507 175.328 174.600 0.368 0.000 1.146 42 S CA -0.710 57.624 58.200 0.223 0.000 0.997 42 S CB 1.099 64.367 63.200 0.113 0.000 1.081 42 S HN 0.660 nan 8.310 nan 0.000 0.553 43 D N 0.888 121.466 120.400 0.297 0.000 2.117 43 D HA -0.037 4.588 4.640 -0.024 0.000 0.198 43 D C 2.250 178.643 176.300 0.155 0.000 0.982 43 D CA 1.580 55.730 54.000 0.250 0.000 0.828 43 D CB -0.846 40.059 40.800 0.175 0.000 0.967 43 D HN 0.668 nan 8.370 nan 0.000 0.464 44 A N 1.787 124.683 122.820 0.125 0.000 1.892 44 A HA -0.237 4.069 4.320 -0.024 0.000 0.218 44 A C 1.790 179.445 177.584 0.118 0.000 1.188 44 A CA 2.031 54.125 52.037 0.095 0.000 0.631 44 A CB -0.460 18.586 19.000 0.077 0.000 0.822 44 A HN 0.063 nan 8.150 nan 0.000 0.447 45 D N -0.153 120.352 120.400 0.174 0.000 2.178 45 D HA -0.065 4.560 4.640 -0.024 0.000 0.202 45 D C 1.941 178.357 176.300 0.194 0.000 0.974 45 D CA 0.831 54.966 54.000 0.224 0.000 0.841 45 D CB -0.323 40.697 40.800 0.368 0.000 0.953 45 D HN 0.492 nan 8.370 nan 0.000 0.478 46 L N 0.727 122.057 121.223 0.178 0.000 2.023 46 L HA -0.144 4.182 4.340 -0.024 0.000 0.205 46 L C 1.983 178.890 176.870 0.062 0.000 1.073 46 L CA 1.028 55.931 54.840 0.105 0.000 0.745 46 L CB -0.390 41.709 42.059 0.065 0.000 0.900 46 L HN -0.108 nan 8.230 nan 0.000 0.435 47 D N 0.081 120.513 120.400 0.053 0.000 2.126 47 D HA -0.257 4.368 4.640 -0.024 0.000 0.190 47 D C 2.138 178.449 176.300 0.017 0.000 1.001 47 D CA 1.503 55.516 54.000 0.021 0.000 0.841 47 D CB -0.202 40.609 40.800 0.018 0.000 0.949 47 D HN 0.138 nan 8.370 nan 0.000 0.446 48 R N 0.269 120.793 120.500 0.040 0.000 2.083 48 R HA -0.137 4.189 4.340 -0.024 0.000 0.237 48 R C 2.180 178.511 176.300 0.051 0.000 1.137 48 R CA 0.975 57.098 56.100 0.038 0.000 0.951 48 R CB -0.745 29.595 30.300 0.066 0.000 0.851 48 R HN 0.169 nan 8.270 nan 0.000 0.434 49 L N 0.844 122.113 121.223 0.076 0.000 2.127 49 L HA -0.176 4.150 4.340 -0.024 0.000 0.211 49 L C 1.761 178.677 176.870 0.077 0.000 1.089 49 L CA 1.776 56.669 54.840 0.089 0.000 0.757 49 L CB -0.586 41.523 42.059 0.082 0.000 0.899 49 L HN 0.303 nan 8.230 nan 0.000 0.434 50 Q N -0.612 119.218 119.800 0.051 0.000 2.084 50 Q HA -0.191 4.135 4.340 -0.024 0.000 0.202 50 Q C 2.148 178.183 176.000 0.058 0.000 0.978 50 Q CA 1.449 57.280 55.803 0.046 0.000 0.844 50 Q CB -0.625 28.119 28.738 0.010 0.000 0.898 50 Q HN 0.605 nan 8.270 nan 0.000 0.426 51 Q N 0.389 120.199 119.800 0.016 0.000 2.050 51 Q HA -0.056 4.270 4.340 -0.024 0.000 0.202 51 Q C 2.411 178.509 176.000 0.163 0.000 0.980 51 Q CA 0.901 56.708 55.803 0.006 0.000 0.840 51 Q CB -0.361 28.349 28.738 -0.047 0.000 0.898 51 Q HN 0.423 nan 8.270 nan 0.000 0.424 52 I N 0.866 121.513 120.570 0.128 0.000 2.091 52 I HA -0.338 3.818 4.170 -0.024 0.000 0.239 52 I C 2.393 178.606 176.117 0.159 0.000 1.061 52 I CA 1.304 62.673 61.300 0.115 0.000 1.317 52 I CB -0.445 37.554 38.000 -0.001 0.000 1.031 52 I HN 0.146 nan 8.210 nan 0.000 0.401 53 L N -0.624 120.687 121.223 0.147 0.000 2.191 53 L HA -0.231 4.095 4.340 -0.024 0.000 0.212 53 L C 2.521 179.465 176.870 0.123 0.000 1.103 53 L CA 1.167 56.091 54.840 0.140 0.000 0.769 53 L CB -0.588 41.542 42.059 0.119 0.000 0.908 53 L HN 0.230 nan 8.230 nan 0.000 0.438 54 F N 0.032 119.967 119.950 -0.025 0.000 2.075 54 F HA -0.281 4.232 4.527 -0.024 0.000 0.297 54 F C 2.366 178.132 175.800 -0.058 0.000 1.113 54 F CA 1.665 59.597 58.000 -0.114 0.000 1.218 54 F CB -0.342 38.479 39.000 -0.298 0.000 0.984 54 F HN -0.095 nan 8.300 nan 0.000 0.472 55 Y N 0.337 120.807 120.300 0.282 0.000 2.242 55 Y HA -0.134 4.402 4.550 -0.024 0.000 0.291 55 Y C 2.708 178.752 175.900 0.240 0.000 1.137 55 Y CA 1.688 59.952 58.100 0.273 0.000 1.181 55 Y CB -0.940 37.588 38.460 0.115 0.000 0.989 55 Y HN 0.025 nan 8.280 nan 0.000 0.527 56 R N 0.734 121.404 120.500 0.284 0.000 2.094 56 R HA -0.231 4.095 4.340 -0.024 0.000 0.239 56 R C 2.033 178.388 176.300 0.092 0.000 1.137 56 R CA 2.122 58.330 56.100 0.181 0.000 0.943 56 R CB -0.331 30.058 30.300 0.149 0.000 0.850 56 R HN 0.355 nan 8.270 nan 0.000 0.433 57 E N 0.187 120.390 120.200 0.004 0.000 2.209 57 E HA -0.168 4.168 4.350 -0.024 0.000 0.196 57 E C 1.354 177.889 176.600 -0.108 0.000 0.993 57 E CA 0.978 57.331 56.400 -0.078 0.000 0.819 57 E CB 0.013 29.618 29.700 -0.159 0.000 0.745 57 E HN 0.446 nan 8.360 nan 0.000 0.477 58 L N -0.180 120.985 121.223 -0.095 0.000 2.688 58 L HA 0.189 4.515 4.340 -0.024 0.000 0.234 58 L C 1.088 177.902 176.870 -0.093 0.000 1.192 58 L CA 0.167 54.960 54.840 -0.077 0.000 0.984 58 L CB 0.155 42.197 42.059 -0.027 0.000 1.232 58 L HN 0.146 nan 8.230 nan 0.000 0.465 59 G N -0.352 108.425 108.800 -0.039 0.000 2.143 59 G HA2 -0.317 3.629 3.960 -0.024 0.000 0.248 59 G HA3 -0.317 3.629 3.960 -0.024 0.000 0.248 59 G C 0.092 174.928 174.900 -0.106 0.000 0.991 59 G CA -0.366 44.683 45.100 -0.084 0.000 0.689 59 G HN 0.240 nan 8.290 nan 0.000 0.522 60 F N 2.483 122.468 119.950 0.059 0.000 2.467 60 F HA 0.388 4.901 4.527 -0.024 0.000 0.362 60 F C -0.671 175.148 175.800 0.032 0.000 1.090 60 F CA -1.592 56.439 58.000 0.051 0.000 1.202 60 F CB 0.829 39.871 39.000 0.070 0.000 1.113 60 F HN -0.048 nan 8.300 nan 0.000 0.541 61 P HA 0.041 nan 4.420 nan 0.000 0.272 61 P C 0.692 178.053 177.300 0.102 0.000 1.223 61 P CA -0.122 63.048 63.100 0.116 0.000 0.784 61 P CB 1.058 32.807 31.700 0.082 0.000 0.923 62 L N 1.027 122.289 121.223 0.065 0.000 2.265 62 L HA -0.161 4.165 4.340 -0.024 0.000 0.215 62 L C 2.164 179.022 176.870 -0.019 0.000 1.117 62 L CA 1.545 56.386 54.840 0.002 0.000 0.782 62 L CB -0.866 41.184 42.059 -0.013 0.000 0.914 62 L HN 0.466 nan 8.230 nan 0.000 0.441 63 D N 0.173 120.578 120.400 0.009 0.000 2.117 63 D HA -0.237 4.389 4.640 -0.024 0.000 0.198 63 D C 1.662 177.953 176.300 -0.014 0.000 0.982 63 D CA 1.285 55.283 54.000 -0.003 0.000 0.828 63 D CB -0.261 40.547 40.800 0.013 0.000 0.967 63 D HN 0.391 nan 8.370 nan 0.000 0.464 64 E N 0.235 120.442 120.200 0.013 0.000 2.107 64 E HA -0.064 4.272 4.350 -0.024 0.000 0.191 64 E C 2.449 178.981 176.600 -0.114 0.000 0.982 64 E CA 0.636 57.034 56.400 -0.003 0.000 0.809 64 E CB 0.173 29.945 29.700 0.121 0.000 0.756 64 E HN 0.142 nan 8.360 nan 0.000 0.459 65 V N 1.571 121.427 119.914 -0.097 0.000 2.392 65 V HA -0.291 3.815 4.120 -0.024 0.000 0.249 65 V C 2.365 178.353 176.094 -0.176 0.000 1.059 65 V CA 1.812 63.995 62.300 -0.196 0.000 1.051 65 V CB -0.820 30.956 31.823 -0.077 0.000 0.658 65 V HN 0.290 nan 8.190 nan 0.000 0.455 66 A N 0.245 122.996 122.820 -0.115 0.000 1.877 66 A HA -0.134 4.172 4.320 -0.024 0.000 0.216 66 A C 2.468 179.999 177.584 -0.088 0.000 1.186 66 A CA 2.290 54.273 52.037 -0.090 0.000 0.620 66 A CB -0.912 18.048 19.000 -0.066 0.000 0.822 66 A HN 0.573 nan 8.150 nan 0.000 0.443 67 A N -0.326 122.439 122.820 -0.091 0.000 1.858 67 A HA -0.076 4.230 4.320 -0.024 0.000 0.216 67 A C 2.203 179.720 177.584 -0.112 0.000 1.190 67 A CA 1.577 53.565 52.037 -0.083 0.000 0.617 67 A CB -0.778 18.180 19.000 -0.069 0.000 0.827 67 A HN 0.469 nan 8.150 nan 0.000 0.443 68 L N -0.615 120.490 121.223 -0.196 0.000 1.997 68 L HA -0.241 4.085 4.340 -0.024 0.000 0.216 68 L C 2.496 179.312 176.870 -0.090 0.000 1.074 68 L CA 1.548 56.237 54.840 -0.252 0.000 0.763 68 L CB -0.479 41.215 42.059 -0.608 0.000 0.890 68 L HN 0.391 nan 8.230 nan 0.000 0.434 69 L N -0.860 120.310 121.223 -0.089 0.000 2.376 69 L HA -0.131 4.195 4.340 -0.024 0.000 0.219 69 L C 0.797 177.686 176.870 0.032 0.000 1.133 69 L CA 0.559 55.406 54.840 0.013 0.000 0.816 69 L CB -0.309 41.727 42.059 -0.039 0.000 0.933 69 L HN 0.298 nan 8.230 nan 0.000 0.449 70 D N -1.113 119.283 120.400 -0.006 0.000 2.462 70 D HA 0.116 4.742 4.640 -0.024 0.000 0.221 70 D C 0.013 176.308 176.300 -0.009 0.000 1.173 70 D CA 0.035 54.033 54.000 -0.003 0.000 0.831 70 D CB 0.378 41.169 40.800 -0.015 0.000 1.001 70 D HN 0.154 nan 8.370 nan 0.000 0.499 78 A N 1.385 124.208 122.820 0.006 0.000 3.168 78 A HA 0.213 4.519 4.320 -0.024 0.000 0.260 78 A C 0.622 178.202 177.584 -0.006 0.000 1.598 78 A CA -0.263 51.778 52.037 0.006 0.000 1.285 78 A CB -0.597 18.395 19.000 -0.013 0.000 1.149 78 A HN 0.270 nan 8.150 nan 0.000 0.630 79 H N 0.729 119.792 119.070 -0.011 0.000 2.387 79 H HA -0.152 4.390 4.556 -0.024 0.000 0.299 79 H C 1.593 176.906 175.328 -0.025 0.000 1.099 79 H CA 2.133 58.184 56.048 0.004 0.000 1.315 79 H CB 0.098 29.860 29.762 -0.001 0.000 1.380 79 H HN 0.642 nan 8.280 nan 0.000 0.513 80 L N 0.265 121.533 121.223 0.075 0.000 2.089 80 L HA -0.277 4.049 4.340 -0.024 0.000 0.213 80 L C 2.823 179.719 176.870 0.044 0.000 1.079 80 L CA 1.421 56.263 54.840 0.004 0.000 0.758 80 L CB -0.474 41.577 42.059 -0.013 0.000 0.891 80 L HN 0.177 nan 8.230 nan 0.000 0.433 81 R N 0.767 121.290 120.500 0.038 0.000 2.097 81 R HA -0.237 4.088 4.340 -0.024 0.000 0.236 81 R C 2.595 178.959 176.300 0.106 0.000 1.135 81 R CA 2.274 58.403 56.100 0.048 0.000 0.934 81 R CB -0.253 30.058 30.300 0.018 0.000 0.846 81 R HN 0.420 nan 8.270 nan 0.000 0.431 82 R N 0.025 120.590 120.500 0.107 0.000 2.115 82 R HA -0.105 4.220 4.340 -0.024 0.000 0.226 82 R C 1.973 178.402 176.300 0.214 0.000 1.100 82 R CA 1.640 57.834 56.100 0.157 0.000 0.980 82 R CB -0.330 30.063 30.300 0.156 0.000 0.875 82 R HN 0.385 nan 8.270 nan 0.000 0.445 83 Q N -0.106 119.792 119.800 0.163 0.000 2.119 83 Q HA -0.172 4.153 4.340 -0.024 0.000 0.201 83 Q C 2.080 178.212 176.000 0.220 0.000 0.972 83 Q CA 1.426 57.309 55.803 0.134 0.000 0.847 83 Q CB -0.244 28.297 28.738 -0.328 0.000 0.903 83 Q HN 0.537 nan 8.270 nan 0.000 0.433 84 H N 1.109 120.229 119.070 0.083 0.000 2.357 84 H HA -0.084 4.458 4.556 -0.024 0.000 0.301 84 H C 1.587 176.975 175.328 0.099 0.000 1.082 84 H CA 1.434 57.532 56.048 0.084 0.000 1.342 84 H CB 0.439 30.228 29.762 0.044 0.000 1.389 84 H HN 0.331 nan 8.280 nan 0.000 0.511 85 E N 0.274 120.606 120.200 0.221 0.000 2.110 85 E HA -0.143 4.193 4.350 -0.024 0.000 0.193 85 E C 2.588 179.259 176.600 0.119 0.000 0.988 85 E CA 0.765 57.261 56.400 0.160 0.000 0.804 85 E CB 0.092 29.883 29.700 0.152 0.000 0.745 85 E HN 0.418 nan 8.360 nan 0.000 0.458 86 L N 0.511 121.833 121.223 0.164 0.000 2.027 86 L HA -0.184 4.141 4.340 -0.024 0.000 0.206 86 L C 2.455 179.374 176.870 0.081 0.000 1.074 86 L CA 0.864 55.802 54.840 0.164 0.000 0.745 86 L CB -0.282 41.950 42.059 0.289 0.000 0.898 86 L HN 0.157 nan 8.230 nan 0.000 0.433 87 L N -1.041 120.223 121.223 0.068 0.000 2.083 87 L HA -0.204 4.121 4.340 -0.024 0.000 0.209 87 L C 2.657 179.492 176.870 -0.058 0.000 1.083 87 L CA 1.065 55.898 54.840 -0.012 0.000 0.752 87 L CB -0.436 41.615 42.059 -0.014 0.000 0.899 87 L HN 0.229 nan 8.230 nan 0.000 0.433 88 S N -0.086 115.567 115.700 -0.078 0.000 2.357 88 S HA -0.119 4.337 4.470 -0.024 0.000 0.221 88 S C 2.266 176.858 174.600 -0.014 0.000 1.031 88 S CA 0.977 59.139 58.200 -0.064 0.000 0.982 88 S CB -0.373 62.799 63.200 -0.046 0.000 0.853 88 S HN 0.479 nan 8.310 nan 0.000 0.458 89 A N 2.195 125.021 122.820 0.010 0.000 1.884 89 A HA -0.249 4.057 4.320 -0.024 0.000 0.219 89 A C 2.137 179.719 177.584 -0.003 0.000 1.197 89 A CA 2.289 54.334 52.037 0.013 0.000 0.637 89 A CB -0.629 18.388 19.000 0.029 0.000 0.827 89 A HN 0.343 nan 8.150 nan 0.000 0.450 90 R N -0.195 120.298 120.500 -0.011 0.000 2.090 90 R HA 0.093 4.418 4.340 -0.024 0.000 0.228 90 R C 1.871 178.154 176.300 -0.028 0.000 1.110 90 R CA 1.493 57.578 56.100 -0.026 0.000 0.973 90 R CB -0.715 29.562 30.300 -0.039 0.000 0.869 90 R HN 0.596 nan 8.270 nan 0.000 0.440 91 I N -0.410 120.142 120.570 -0.030 0.000 2.179 91 I HA -0.182 3.974 4.170 -0.024 0.000 0.242 91 I C 2.217 178.323 176.117 -0.018 0.000 1.088 91 I CA 1.668 62.952 61.300 -0.028 0.000 1.357 91 I CB -0.674 37.306 38.000 -0.034 0.000 1.051 91 I HN 0.407 nan 8.210 nan 0.000 0.409 92 G N 0.686 109.478 108.800 -0.013 0.000 2.442 92 G HA2 -0.316 3.630 3.960 -0.024 0.000 0.219 92 G HA3 -0.316 3.630 3.960 -0.024 0.000 0.219 92 G C 1.679 176.575 174.900 -0.008 0.000 1.141 92 G CA 1.045 46.141 45.100 -0.007 0.000 0.763 92 G HN 0.339 nan 8.290 nan 0.000 0.554 93 K N 0.027 120.421 120.400 -0.011 0.000 2.026 93 K HA 0.057 4.363 4.320 -0.024 0.000 0.208 93 K C 2.468 179.060 176.600 -0.014 0.000 1.048 93 K CA 0.906 57.185 56.287 -0.013 0.000 0.929 93 K CB -0.298 32.192 32.500 -0.017 0.000 0.713 93 K HN 0.337 nan 8.250 nan 0.000 0.439 94 L N 0.807 122.020 121.223 -0.017 0.000 2.056 94 L HA -0.183 4.143 4.340 -0.024 0.000 0.207 94 L C 2.699 179.561 176.870 -0.013 0.000 1.078 94 L CA 1.303 56.132 54.840 -0.017 0.000 0.749 94 L CB -0.506 41.541 42.059 -0.021 0.000 0.901 94 L HN 0.323 nan 8.230 nan 0.000 0.433 95 Q N 0.078 119.871 119.800 -0.012 0.000 2.112 95 Q HA -0.294 4.032 4.340 -0.024 0.000 0.206 95 Q C 2.239 178.235 176.000 -0.007 0.000 0.987 95 Q CA 1.805 57.604 55.803 -0.008 0.000 0.858 95 Q CB -0.140 28.595 28.738 -0.006 0.000 0.905 95 Q HN 0.382 nan 8.270 nan 0.000 0.420 96 K N 0.359 120.755 120.400 -0.007 0.000 2.057 96 K HA -0.102 4.204 4.320 -0.024 0.000 0.206 96 K C 2.086 178.682 176.600 -0.007 0.000 1.050 96 K CA 0.996 57.280 56.287 -0.006 0.000 0.935 96 K CB 0.061 32.558 32.500 -0.005 0.000 0.715 96 K HN 0.157 nan 8.250 nan 0.000 0.439 97 M N 0.169 119.764 119.600 -0.009 0.000 2.065 97 M HA -0.165 4.301 4.480 -0.024 0.000 0.259 97 M C 2.422 178.717 176.300 -0.008 0.000 1.069 97 M CA 1.825 57.120 55.300 -0.010 0.000 1.110 97 M CB -0.439 32.154 32.600 -0.012 0.000 1.328 97 M HN 0.242 nan 8.290 nan 0.000 0.405 98 A N 0.448 123.263 122.820 -0.009 0.000 1.940 98 A HA -0.067 4.239 4.320 -0.024 0.000 0.219 98 A C 2.389 179.970 177.584 -0.006 0.000 1.176 98 A CA 1.952 53.984 52.037 -0.008 0.000 0.631 98 A CB -0.924 18.071 19.000 -0.008 0.000 0.814 98 A HN 0.530 nan 8.150 nan 0.000 0.446 99 A N -0.021 122.796 122.820 -0.005 0.000 1.883 99 A HA 0.105 4.411 4.320 -0.024 0.000 0.217 99 A C 2.518 180.100 177.584 -0.004 0.000 1.186 99 A CA 2.221 54.255 52.037 -0.004 0.000 0.624 99 A CB -1.081 17.917 19.000 -0.003 0.000 0.822 99 A HN 1.132 nan 8.150 nan 0.000 0.444 100 A N -0.636 122.182 122.820 -0.005 0.000 1.933 100 A HA 0.001 4.306 4.320 -0.024 0.000 0.218 100 A C 2.216 179.797 177.584 -0.005 0.000 1.175 100 A CA 1.802 53.836 52.037 -0.005 0.000 0.628 100 A CB -0.871 18.126 19.000 -0.005 0.000 0.814 100 A HN 0.407 nan 8.150 nan 0.000 0.444 101 V N -0.024 119.887 119.914 -0.005 0.000 2.295 101 V HA -0.272 3.834 4.120 -0.024 0.000 0.246 101 V C 2.369 178.461 176.094 -0.004 0.000 1.049 101 V CA 2.280 64.576 62.300 -0.005 0.000 1.024 101 V CB -0.868 30.951 31.823 -0.006 0.000 0.648 101 V HN 0.643 nan 8.190 nan 0.000 0.447 102 E N -0.229 119.968 120.200 -0.004 0.000 2.110 102 E HA -0.249 4.086 4.350 -0.024 0.000 0.193 102 E C 2.355 178.953 176.600 -0.003 0.000 0.988 102 E CA 1.268 57.666 56.400 -0.003 0.000 0.804 102 E CB -0.143 29.555 29.700 -0.003 0.000 0.745 102 E HN 0.680 nan 8.360 nan 0.000 0.458 103 Q N 0.004 119.802 119.800 -0.003 0.000 2.167 103 Q HA -0.081 4.245 4.340 -0.024 0.000 0.202 103 Q C 2.258 178.256 176.000 -0.003 0.000 0.970 103 Q CA 1.051 56.853 55.803 -0.002 0.000 0.855 103 Q CB -0.085 28.651 28.738 -0.002 0.000 0.911 103 Q HN 0.219 nan 8.270 nan 0.000 0.438 104 A N 1.244 124.062 122.820 -0.003 0.000 1.933 104 A HA -0.141 4.165 4.320 -0.024 0.000 0.218 104 A C 2.068 179.650 177.584 -0.003 0.000 1.175 104 A CA 1.207 53.242 52.037 -0.003 0.000 0.628 104 A CB -0.455 18.543 19.000 -0.004 0.000 0.814 104 A HN 0.271 nan 8.150 nan 0.000 0.444 105 M N -0.493 119.105 119.600 -0.003 0.000 2.460 105 M HA -0.014 4.452 4.480 -0.024 0.000 0.263 105 M C 1.193 177.492 176.300 -0.002 0.000 1.071 105 M CA 0.696 55.995 55.300 -0.003 0.000 1.096 105 M CB -0.243 32.355 32.600 -0.003 0.000 1.408 105 M HN 0.551 nan 8.290 nan 0.000 0.463 106 E N 0.000 120.199 120.200 -0.002 0.000 2.725 106 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 106 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 106 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440