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 1j4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.450 174.900 -0.750 0.000 0.946 1 G CA 0.000 44.280 45.100 -1.367 0.000 0.502 2 V N 0.619 120.272 119.914 -0.436 0.000 2.588 2 V HA 0.740 4.860 4.120 -0.000 0.000 0.304 2 V C -0.964 175.078 176.094 -0.087 0.000 1.042 2 V CA -0.449 61.762 62.300 -0.148 0.000 0.877 2 V CB 1.544 33.363 31.823 -0.008 0.000 0.996 2 V HN 0.744 nan 8.190 nan 0.000 0.425 3 Q N 3.916 123.687 119.800 -0.047 0.000 2.274 3 Q HA 0.689 5.029 4.340 -0.000 0.000 0.260 3 Q C -1.328 174.666 176.000 -0.010 0.000 0.974 3 Q CA -0.674 55.112 55.803 -0.028 0.000 0.876 3 Q CB 2.532 31.258 28.738 -0.019 0.000 1.297 3 Q HN 0.663 nan 8.270 nan 0.000 0.446 4 V N 2.983 122.892 119.914 -0.008 0.000 2.350 4 V HA 0.278 4.398 4.120 -0.000 0.000 0.285 4 V C -0.760 175.336 176.094 0.004 0.000 1.014 4 V CA -0.570 61.728 62.300 -0.003 0.000 0.831 4 V CB 1.446 33.268 31.823 -0.001 0.000 1.000 4 V HN 0.745 nan 8.190 nan 0.000 0.433 5 E N 2.702 122.906 120.200 0.007 0.000 2.185 5 E HA 0.373 4.723 4.350 -0.000 0.000 0.261 5 E C -0.524 176.082 176.600 0.011 0.000 0.879 5 E CA -0.603 55.803 56.400 0.009 0.000 0.756 5 E CB 1.850 31.556 29.700 0.010 0.000 1.152 5 E HN 0.566 nan 8.360 nan 0.000 0.416 6 T N 3.175 117.736 114.554 0.012 0.000 2.928 6 T HA 0.083 4.432 4.350 -0.000 0.000 0.305 6 T C 1.260 175.966 174.700 0.011 0.000 1.035 6 T CA 0.398 62.505 62.100 0.012 0.000 1.145 6 T CB 0.466 69.343 68.868 0.015 0.000 0.963 6 T HN 0.419 nan 8.240 nan 0.000 0.545 7 I N 1.536 122.112 120.570 0.011 0.000 2.685 7 I HA 0.062 4.232 4.170 -0.000 0.000 0.251 7 I C 0.921 177.042 176.117 0.008 0.000 1.102 7 I CA 0.263 61.569 61.300 0.010 0.000 1.442 7 I CB 0.337 38.345 38.000 0.013 0.000 1.194 7 I HN 0.588 nan 8.210 nan 0.000 0.448 8 S N 1.287 116.991 115.700 0.007 0.000 2.575 8 S HA 0.497 4.967 4.470 -0.000 0.000 0.278 8 S C -2.823 171.778 174.600 0.002 0.000 1.139 8 S CA -1.424 56.778 58.200 0.004 0.000 0.954 8 S CB 1.806 65.008 63.200 0.004 0.000 1.054 8 S HN -0.129 nan 8.310 nan 0.000 0.483 9 P HA 0.325 nan 4.420 nan 0.000 0.272 9 P C 0.487 177.775 177.300 -0.020 0.000 1.223 9 P CA 0.108 63.205 63.100 -0.006 0.000 0.784 9 P CB 0.541 32.239 31.700 -0.003 0.000 0.923 10 G N 1.387 110.166 108.800 -0.035 0.000 2.543 10 G HA2 0.181 4.141 3.960 -0.000 0.000 0.267 10 G HA3 0.181 4.141 3.960 -0.000 0.000 0.267 10 G C 0.429 175.278 174.900 -0.085 0.000 1.406 10 G CA -0.251 44.807 45.100 -0.069 0.000 1.048 10 G HN 0.521 nan 8.290 nan 0.000 0.548 11 D N -2.171 118.151 120.400 -0.130 0.000 2.355 11 D HA 0.151 4.790 4.640 -0.000 0.000 0.218 11 D C 1.692 177.910 176.300 -0.136 0.000 1.004 11 D CA 0.858 54.787 54.000 -0.119 0.000 0.880 11 D CB -0.347 40.380 40.800 -0.122 0.000 0.911 11 D HN 1.082 nan 8.370 nan 0.000 0.528 12 G N 1.413 110.098 108.800 -0.192 0.000 2.166 12 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.260 12 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.260 12 G C 1.020 175.820 174.900 -0.168 0.000 0.986 12 G CA 0.823 45.844 45.100 -0.131 0.000 0.683 12 G HN 0.649 nan 8.290 nan 0.000 0.527 13 R N -2.447 117.830 120.500 -0.370 0.000 2.635 13 R HA 0.225 4.564 4.340 -0.000 0.000 0.241 13 R C 0.026 176.121 176.300 -0.343 0.000 0.941 13 R CA 0.491 56.467 56.100 -0.206 0.000 1.014 13 R CB 0.162 30.424 30.300 -0.064 0.000 1.517 13 R HN 0.199 nan 8.270 nan 0.000 0.594 14 T N 2.349 116.583 114.554 -0.533 0.000 2.832 14 T HA 0.468 4.818 4.350 -0.000 0.000 0.313 14 T C -1.230 173.176 174.700 -0.491 0.000 1.035 14 T CA -0.262 61.630 62.100 -0.346 0.000 0.950 14 T CB 0.182 68.923 68.868 -0.212 0.000 0.984 14 T HN -0.020 nan 8.240 nan 0.000 0.486 15 F N 3.324 123.263 119.950 -0.020 0.000 2.480 15 F HA 0.496 5.023 4.527 -0.001 0.000 0.329 15 F C -2.052 173.732 175.800 -0.027 0.000 1.091 15 F CA -2.913 55.075 58.000 -0.020 0.000 0.972 15 F CB 0.827 39.820 39.000 -0.013 0.000 1.150 15 F HN 0.287 nan 8.300 nan 0.000 0.467 16 P HA 0.169 nan 4.420 nan 0.000 0.268 16 P C -1.147 176.191 177.300 0.062 0.000 1.205 16 P CA -0.353 62.778 63.100 0.051 0.000 0.771 16 P CB 0.613 32.320 31.700 0.012 0.000 0.858 17 K N 2.047 122.461 120.400 0.023 0.000 2.208 17 K HA 0.419 4.739 4.320 -0.000 0.000 0.247 17 K C 0.051 176.654 176.600 0.005 0.000 0.953 17 K CA -0.852 55.448 56.287 0.021 0.000 0.837 17 K CB 1.542 34.052 32.500 0.015 0.000 1.131 17 K HN 0.290 nan 8.250 nan 0.000 0.431 18 R N 0.219 120.727 120.500 0.013 0.000 2.570 18 R HA 0.076 4.416 4.340 -0.000 0.000 0.277 18 R C 0.859 177.158 176.300 -0.002 0.000 1.039 18 R CA 1.373 57.480 56.100 0.012 0.000 1.065 18 R CB 0.177 30.488 30.300 0.018 0.000 0.964 18 R HN 0.997 nan 8.270 nan 0.000 0.428 19 G N 1.394 110.188 108.800 -0.010 0.000 2.213 19 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.226 19 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.226 19 G C 0.078 174.953 174.900 -0.042 0.000 0.992 19 G CA -0.376 44.713 45.100 -0.019 0.000 0.632 19 G HN 0.546 nan 8.290 nan 0.000 0.511 20 Q N 0.429 120.192 119.800 -0.061 0.000 2.205 20 Q HA 0.583 4.923 4.340 -0.000 0.000 0.249 20 Q C -0.493 175.410 176.000 -0.161 0.000 0.948 20 Q CA -0.163 55.585 55.803 -0.092 0.000 0.895 20 Q CB 1.248 29.934 28.738 -0.085 0.000 1.249 20 Q HN 0.150 nan 8.270 nan 0.000 0.458 21 T N 1.441 115.888 114.554 -0.178 0.000 2.733 21 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 21 T C -0.490 174.011 174.700 -0.332 0.000 0.956 21 T CA -0.390 61.552 62.100 -0.264 0.000 0.987 21 T CB 0.034 68.790 68.868 -0.186 0.000 0.920 21 T HN 0.543 nan 8.240 nan 0.000 0.470 22 C N 4.188 123.143 119.300 -0.575 0.000 2.435 22 C HA 0.535 4.994 4.460 -0.000 0.000 0.375 22 C C 0.542 175.304 174.990 -0.381 0.000 1.281 22 C CA -0.864 57.843 59.018 -0.518 0.000 1.963 22 C CB -0.235 27.001 27.740 -0.840 0.000 2.490 22 C HN 0.618 nan 8.230 nan 0.000 0.557 23 V N 5.357 125.157 119.914 -0.191 0.000 2.384 23 V HA 0.678 4.797 4.120 -0.000 0.000 0.287 23 V C 0.115 176.200 176.094 -0.015 0.000 1.020 23 V CA -0.139 62.095 62.300 -0.110 0.000 0.850 23 V CB 1.175 32.939 31.823 -0.098 0.000 0.987 23 V HN 0.825 nan 8.190 nan 0.000 0.436 24 V N 1.611 121.584 119.914 0.097 0.000 3.167 24 V HA 0.721 4.840 4.120 -0.000 0.000 0.310 24 V C -1.250 174.994 176.094 0.251 0.000 1.207 24 V CA -0.728 61.694 62.300 0.203 0.000 1.059 24 V CB 2.620 34.651 31.823 0.346 0.000 1.079 24 V HN 0.768 nan 8.190 nan 0.000 0.446 25 H N 1.328 120.578 119.070 0.301 0.000 2.538 25 H HA 0.770 5.326 4.556 -0.000 0.000 0.353 25 H C -1.445 174.096 175.328 0.355 0.000 1.109 25 H CA -0.125 56.088 56.048 0.274 0.000 1.192 25 H CB 1.754 31.597 29.762 0.135 0.000 1.555 25 H HN 0.939 nan 8.280 nan 0.000 0.518 26 Y N -0.457 120.090 120.300 0.410 0.000 2.597 26 Y HA 0.634 5.184 4.550 -0.001 0.000 0.340 26 Y C -1.307 174.740 175.900 0.246 0.000 1.097 26 Y CA -0.843 57.461 58.100 0.340 0.000 1.037 26 Y CB 1.322 40.117 38.460 0.558 0.000 1.305 26 Y HN 0.355 nan 8.280 nan 0.000 0.463 27 T N 1.767 116.497 114.554 0.293 0.000 2.861 27 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 27 T C -0.390 174.392 174.700 0.137 0.000 1.003 27 T CA -0.475 61.656 62.100 0.052 0.000 0.977 27 T CB 1.514 70.353 68.868 -0.047 0.000 0.996 27 T HN 1.108 nan 8.240 nan 0.000 0.448 28 G N 2.065 110.707 108.800 -0.264 0.000 2.452 28 G HA2 0.744 4.704 3.960 -0.000 0.000 0.324 28 G HA3 0.744 4.704 3.960 -0.000 0.000 0.324 28 G C -1.082 173.041 174.900 -1.295 0.000 1.214 28 G CA -0.726 43.760 45.100 -1.024 0.000 0.947 28 G HN 0.604 nan 8.290 nan 0.000 0.478 29 M N 1.264 120.379 119.600 -0.808 0.000 2.484 29 M HA 0.411 4.891 4.480 -0.000 0.000 0.289 29 M C -0.403 175.960 176.300 0.106 0.000 1.206 29 M CA -0.532 54.618 55.300 -0.251 0.000 0.892 29 M CB 2.616 35.125 32.600 -0.152 0.000 1.712 29 M HN 0.256 nan 8.290 nan 0.000 0.462 30 L N 0.583 121.955 121.223 0.249 0.000 2.642 30 L HA 0.273 4.613 4.340 -0.000 0.000 0.229 30 L C 1.450 178.371 176.870 0.085 0.000 1.179 30 L CA -0.434 54.506 54.840 0.167 0.000 0.834 30 L CB 0.282 42.411 42.059 0.116 0.000 1.515 30 L HN 0.792 nan 8.230 nan 0.000 0.512 31 E N 0.009 120.250 120.200 0.068 0.000 2.267 31 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 31 E C 0.997 177.619 176.600 0.037 0.000 0.998 31 E CA 1.438 57.867 56.400 0.049 0.000 0.830 31 E CB -0.649 29.079 29.700 0.046 0.000 0.751 31 E HN 0.675 nan 8.360 nan 0.000 0.491 32 D N -0.239 120.184 120.400 0.040 0.000 2.371 32 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 32 D C 1.539 177.852 176.300 0.022 0.000 0.986 32 D CA 0.836 54.853 54.000 0.029 0.000 0.899 32 D CB -0.250 40.567 40.800 0.029 0.000 0.902 32 D HN 0.387 nan 8.370 nan 0.000 0.530 33 G N -0.096 108.718 108.800 0.022 0.000 2.176 33 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 33 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 33 G C 0.169 175.066 174.900 -0.005 0.000 0.979 33 G CA 0.142 45.244 45.100 0.004 0.000 0.641 33 G HN 0.470 nan 8.290 nan 0.000 0.530 34 K N 0.880 121.290 120.400 0.016 0.000 2.298 34 K HA 0.328 4.647 4.320 -0.000 0.000 0.280 34 K C 0.630 177.228 176.600 -0.003 0.000 1.032 34 K CA -0.353 55.943 56.287 0.014 0.000 0.958 34 K CB 0.891 33.413 32.500 0.037 0.000 0.978 34 K HN 0.224 nan 8.250 nan 0.000 0.472 35 K N 3.528 123.901 120.400 -0.044 0.000 2.416 35 K HA -0.002 4.318 4.320 -0.000 0.000 0.283 35 K C 0.174 176.743 176.600 -0.050 0.000 1.037 35 K CA 0.059 56.273 56.287 -0.121 0.000 0.995 35 K CB 0.286 32.722 32.500 -0.106 0.000 0.938 35 K HN 0.604 nan 8.250 nan 0.000 0.475 36 F N 0.773 120.699 119.950 -0.041 0.000 2.727 36 F HA 0.407 4.934 4.527 -0.000 0.000 0.302 36 F C -0.192 175.596 175.800 -0.020 0.000 1.107 36 F CA -0.816 57.164 58.000 -0.034 0.000 1.277 36 F CB 0.627 39.601 39.000 -0.045 0.000 1.079 36 F HN 0.360 nan 8.300 nan 0.000 0.594 37 D N 0.094 120.360 120.400 -0.223 0.000 2.717 37 D HA 0.445 5.085 4.640 -0.000 0.000 0.223 37 D C -1.605 174.562 176.300 -0.221 0.000 1.240 37 D CA -0.275 53.685 54.000 -0.067 0.000 0.801 37 D CB 2.439 43.343 40.800 0.173 0.000 1.556 37 D HN 0.010 nan 8.370 nan 0.000 0.462 38 S N 0.725 116.272 115.700 -0.255 0.000 2.626 38 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 38 S C 0.632 175.015 174.600 -0.362 0.000 1.175 38 S CA 0.123 58.099 58.200 -0.373 0.000 0.982 38 S CB 0.778 63.849 63.200 -0.215 0.000 1.093 38 S HN 0.447 nan 8.310 nan 0.000 0.472 39 S N 4.830 120.214 115.700 -0.527 0.000 2.428 39 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 39 S C 1.695 176.317 174.600 0.037 0.000 1.014 39 S CA 0.177 58.301 58.200 -0.127 0.000 0.957 39 S CB -0.324 62.944 63.200 0.114 0.000 0.784 39 S HN 0.767 nan 8.310 nan 0.000 0.499 40 R N 1.308 121.718 120.500 -0.150 0.000 2.096 40 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 40 R C 1.448 177.660 176.300 -0.147 0.000 1.127 40 R CA 1.547 57.447 56.100 -0.332 0.000 0.968 40 R CB -0.467 29.617 30.300 -0.360 0.000 0.861 40 R HN 0.432 nan 8.270 nan 0.000 0.440 41 D N 0.093 120.427 120.400 -0.111 0.000 2.264 41 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 41 D C 1.505 177.787 176.300 -0.029 0.000 0.966 41 D CA 0.953 54.913 54.000 -0.068 0.000 0.864 41 D CB 0.040 40.800 40.800 -0.068 0.000 0.933 41 D HN 0.195 nan 8.370 nan 0.000 0.499 42 R N 0.243 120.738 120.500 -0.008 0.000 2.300 42 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 42 R C 0.135 176.472 176.300 0.061 0.000 0.920 42 R CA -0.139 55.978 56.100 0.028 0.000 1.046 42 R CB 0.151 30.477 30.300 0.043 0.000 0.984 42 R HN 0.011 nan 8.270 nan 0.000 0.493 43 N N 1.702 120.446 118.700 0.073 0.000 2.727 43 N HA -0.206 4.533 4.740 -0.000 0.000 0.249 43 N C -0.647 174.963 175.510 0.167 0.000 1.048 43 N CA 1.260 54.379 53.050 0.115 0.000 0.714 43 N CB -0.647 37.876 38.487 0.060 0.000 0.959 43 N HN 0.342 nan 8.380 nan 0.000 0.544 44 K N 0.221 120.759 120.400 0.230 0.000 2.652 44 K HA 0.368 4.688 4.320 -0.000 0.000 0.249 44 K C -2.985 173.682 176.600 0.113 0.000 0.986 44 K CA -1.311 55.065 56.287 0.148 0.000 0.867 44 K CB 1.907 34.475 32.500 0.114 0.000 1.201 44 K HN -0.281 nan 8.250 nan 0.000 0.450 45 P HA 0.001 nan 4.420 nan 0.000 0.267 45 P C -1.122 176.249 177.300 0.117 0.000 1.200 45 P CA -0.094 62.850 63.100 -0.259 0.000 0.772 45 P CB 0.287 31.788 31.700 -0.332 0.000 0.855 46 F N 2.759 122.786 119.950 0.129 0.000 2.385 46 F HA 0.401 4.928 4.527 -0.000 0.000 0.336 46 F C 0.091 176.025 175.800 0.223 0.000 1.100 46 F CA -0.452 57.694 58.000 0.244 0.000 1.116 46 F CB 0.950 40.235 39.000 0.475 0.000 1.166 46 F HN 0.108 nan 8.300 nan 0.000 0.511 47 K N 6.634 126.656 120.400 -0.629 0.000 2.316 47 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 47 K C -1.627 174.544 176.600 -0.715 0.000 0.934 47 K CA -0.791 55.160 56.287 -0.560 0.000 0.802 47 K CB 2.546 34.891 32.500 -0.259 0.000 1.171 47 K HN 0.624 nan 8.250 nan 0.000 0.426 48 F N -0.792 118.831 119.950 -0.544 0.000 2.641 48 F HA 0.476 5.003 4.527 -0.000 0.000 0.308 48 F C -1.151 174.565 175.800 -0.141 0.000 1.105 48 F CA -1.325 56.477 58.000 -0.329 0.000 0.964 48 F CB 1.407 40.238 39.000 -0.282 0.000 1.294 48 F HN 0.394 nan 8.300 nan 0.000 0.442 49 M N 5.474 125.055 119.600 -0.031 0.000 2.084 49 M HA 0.383 4.863 4.480 -0.000 0.000 0.351 49 M C -1.171 175.165 176.300 0.060 0.000 1.240 49 M CA -0.672 54.576 55.300 -0.085 0.000 1.083 49 M CB 0.825 33.411 32.600 -0.023 0.000 1.593 49 M HN 0.856 nan 8.290 nan 0.000 0.463 50 L N 6.083 127.281 121.223 -0.040 0.000 2.513 50 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 50 L C 1.004 177.932 176.870 0.096 0.000 1.187 50 L CA 1.478 56.393 54.840 0.126 0.000 0.895 50 L CB 0.398 42.484 42.059 0.045 0.000 1.147 50 L HN 1.126 nan 8.230 nan 0.000 0.483 51 G N 3.490 112.364 108.800 0.123 0.000 2.213 51 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.226 51 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.226 51 G C 0.935 175.869 174.900 0.057 0.000 0.992 51 G CA 0.352 45.495 45.100 0.070 0.000 0.632 51 G HN 0.668 nan 8.290 nan 0.000 0.511 52 K N 0.729 121.174 120.400 0.075 0.000 2.487 52 K HA 0.338 4.658 4.320 -0.000 0.000 0.192 52 K C 1.246 177.876 176.600 0.051 0.000 1.027 52 K CA 0.819 57.141 56.287 0.057 0.000 1.054 52 K CB -0.140 32.399 32.500 0.065 0.000 0.824 52 K HN 0.339 nan 8.250 nan 0.000 0.510 53 Q N 0.218 120.051 119.800 0.055 0.000 2.453 53 Q HA -0.210 4.130 4.340 -0.000 0.000 0.294 53 Q C -0.342 175.667 176.000 0.014 0.000 1.295 53 Q CA 1.221 57.038 55.803 0.022 0.000 0.853 53 Q CB -1.330 27.409 28.738 0.002 0.000 1.193 53 Q HN 0.675 nan 8.270 nan 0.000 0.461 54 E N -1.416 118.808 120.200 0.041 0.000 2.463 54 E HA 0.240 4.590 4.350 -0.000 0.000 0.193 54 E C 0.425 176.997 176.600 -0.047 0.000 1.041 54 E CA 0.446 56.864 56.400 0.030 0.000 0.879 54 E CB 0.640 30.390 29.700 0.084 0.000 0.997 54 E HN 0.291 nan 8.360 nan 0.000 0.478 55 V N -1.376 118.453 119.914 -0.142 0.000 3.130 55 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 55 V C 0.231 176.168 176.094 -0.262 0.000 1.158 55 V CA -1.567 60.528 62.300 -0.341 0.000 1.029 55 V CB 1.504 32.920 31.823 -0.678 0.000 1.057 55 V HN 0.211 nan 8.190 nan 0.000 0.436 56 I N -0.849 119.515 120.570 -0.344 0.000 3.112 56 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 56 I C 1.756 177.800 176.117 -0.123 0.000 1.227 56 I CA -0.184 60.954 61.300 -0.270 0.000 1.369 56 I CB 0.234 38.000 38.000 -0.391 0.000 1.376 56 I HN 0.896 nan 8.210 nan 0.000 0.608 57 R N 2.820 123.249 120.500 -0.118 0.000 2.103 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 57 R C 2.103 178.456 176.300 0.088 0.000 1.142 57 R CA 2.030 58.079 56.100 -0.086 0.000 0.960 57 R CB -0.855 29.262 30.300 -0.305 0.000 0.858 57 R HN 1.034 nan 8.270 nan 0.000 0.439 58 G N -0.392 108.526 108.800 0.196 0.000 2.442 58 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 58 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 58 G C 0.813 175.817 174.900 0.173 0.000 1.141 58 G CA 0.722 45.989 45.100 0.278 0.000 0.763 58 G HN 0.418 nan 8.290 nan 0.000 0.554 59 W N 0.797 122.005 121.300 -0.152 0.000 2.443 59 W HA 0.191 4.851 4.660 -0.000 0.000 0.296 59 W C 2.664 179.115 176.519 -0.113 0.000 1.202 59 W CA 0.884 58.084 57.345 -0.243 0.000 1.312 59 W CB -0.054 29.104 29.460 -0.503 0.000 1.120 59 W HN 0.248 nan 8.180 nan 0.000 0.536 60 E N -0.035 120.253 120.200 0.147 0.000 2.077 60 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 60 E C 1.782 178.469 176.600 0.145 0.000 0.989 60 E CA 1.469 57.972 56.400 0.172 0.000 0.800 60 E CB -0.170 29.598 29.700 0.114 0.000 0.746 60 E HN 0.444 nan 8.360 nan 0.000 0.452 61 E N -0.348 119.923 120.200 0.120 0.000 2.158 61 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 61 E C 2.094 178.740 176.600 0.076 0.000 0.982 61 E CA 0.642 57.107 56.400 0.108 0.000 0.823 61 E CB 0.027 29.823 29.700 0.159 0.000 0.766 61 E HN 0.232 nan 8.360 nan 0.000 0.468 62 G N 1.019 109.849 108.800 0.049 0.000 2.395 62 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.214 62 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.214 62 G C 1.735 176.622 174.900 -0.021 0.000 1.177 62 G CA 0.298 45.391 45.100 -0.012 0.000 0.794 62 G HN 0.083 nan 8.290 nan 0.000 0.532 63 V N 1.718 121.619 119.914 -0.022 0.000 2.515 63 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 63 V C 3.291 179.440 176.094 0.092 0.000 1.058 63 V CA 1.742 64.057 62.300 0.025 0.000 1.064 63 V CB -0.683 31.233 31.823 0.154 0.000 0.675 63 V HN 0.447 nan 8.190 nan 0.000 0.461 64 A N -0.657 122.229 122.820 0.110 0.000 2.024 64 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 64 A C 2.113 179.764 177.584 0.110 0.000 1.164 64 A CA 1.775 53.876 52.037 0.106 0.000 0.643 64 A CB -0.405 18.644 19.000 0.082 0.000 0.806 64 A HN 0.652 nan 8.150 nan 0.000 0.451 65 Q N -1.051 118.800 119.800 0.085 0.000 2.451 65 Q HA 0.204 4.543 4.340 -0.000 0.000 0.206 65 Q C 0.189 176.330 176.000 0.235 0.000 0.947 65 Q CA -0.008 55.842 55.803 0.079 0.000 0.937 65 Q CB 0.041 28.796 28.738 0.028 0.000 1.025 65 Q HN 0.683 nan 8.270 nan 0.000 0.511 66 M N 0.382 120.112 119.600 0.216 0.000 2.359 66 M HA 0.208 4.688 4.480 -0.000 0.000 0.322 66 M C 0.064 176.453 176.300 0.149 0.000 1.166 66 M CA -0.492 54.911 55.300 0.172 0.000 1.067 66 M CB 1.590 34.220 32.600 0.050 0.000 1.523 66 M HN -0.094 nan 8.290 nan 0.000 0.467 67 S N 0.307 115.962 115.700 -0.074 0.000 2.638 67 S HA 0.607 5.076 4.470 -0.000 0.000 0.298 67 S C -0.293 174.180 174.600 -0.211 0.000 1.111 67 S CA -1.123 56.836 58.200 -0.401 0.000 1.027 67 S CB 1.244 64.058 63.200 -0.643 0.000 1.064 67 S HN 0.461 nan 8.310 nan 0.000 0.525 68 V N 2.274 122.057 119.914 -0.219 0.000 2.617 68 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 68 V C 1.654 177.686 176.094 -0.103 0.000 1.040 68 V CA 1.669 63.891 62.300 -0.130 0.000 1.149 68 V CB -0.297 31.454 31.823 -0.119 0.000 0.914 68 V HN 1.521 nan 8.190 nan 0.000 0.487 69 G N 3.267 112.029 108.800 -0.062 0.000 2.232 69 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 69 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 69 G C 0.300 175.183 174.900 -0.028 0.000 0.996 69 G CA 0.277 45.352 45.100 -0.040 0.000 0.626 69 G HN 0.722 nan 8.290 nan 0.000 0.509 70 Q N 0.527 120.306 119.800 -0.036 0.000 2.352 70 Q HA 0.550 4.890 4.340 -0.000 0.000 0.260 70 Q C 0.260 176.259 176.000 -0.002 0.000 0.976 70 Q CA -0.306 55.486 55.803 -0.019 0.000 0.881 70 Q CB 0.422 29.149 28.738 -0.018 0.000 1.235 70 Q HN 0.448 nan 8.270 nan 0.000 0.419 71 R N 1.713 122.217 120.500 0.005 0.000 2.480 71 R HA 0.729 5.069 4.340 -0.000 0.000 0.306 71 R C -1.895 174.411 176.300 0.010 0.000 0.958 71 R CA -0.217 55.892 56.100 0.015 0.000 0.861 71 R CB 1.536 31.849 30.300 0.023 0.000 1.171 71 R HN 0.654 nan 8.270 nan 0.000 0.445 72 A N 3.538 126.362 122.820 0.006 0.000 2.556 72 A HA 0.423 4.743 4.320 -0.000 0.000 0.294 72 A C -1.562 176.029 177.584 0.012 0.000 1.091 72 A CA -0.875 51.165 52.037 0.005 0.000 0.704 72 A CB 1.667 20.664 19.000 -0.005 0.000 1.300 72 A HN 0.676 nan 8.150 nan 0.000 0.406 73 K N 1.001 121.413 120.400 0.020 0.000 2.248 73 K HA 0.532 4.852 4.320 -0.000 0.000 0.281 73 K C -1.530 175.091 176.600 0.036 0.000 1.054 73 K CA -0.416 55.894 56.287 0.039 0.000 0.903 73 K CB 0.329 32.849 32.500 0.034 0.000 1.077 73 K HN 0.448 nan 8.250 nan 0.000 0.474 74 L N 3.911 125.172 121.223 0.064 0.000 2.272 74 L HA 0.303 4.642 4.340 -0.000 0.000 0.289 74 L C -0.341 176.613 176.870 0.139 0.000 1.032 74 L CA 0.048 54.923 54.840 0.059 0.000 0.810 74 L CB 1.733 43.782 42.059 -0.017 0.000 1.205 74 L HN 0.609 nan 8.230 nan 0.000 0.422 75 T N 5.310 119.918 114.554 0.091 0.000 2.772 75 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 75 T C -0.051 174.704 174.700 0.091 0.000 0.994 75 T CA -0.166 61.993 62.100 0.098 0.000 0.951 75 T CB 0.502 69.400 68.868 0.050 0.000 0.933 75 T HN 0.244 nan 8.240 nan 0.000 0.447 76 I N 3.230 123.892 120.570 0.154 0.000 2.418 76 I HA 0.313 4.482 4.170 -0.000 0.000 0.287 76 I C 0.860 177.051 176.117 0.124 0.000 1.008 76 I CA -0.909 60.477 61.300 0.143 0.000 1.104 76 I CB 1.800 39.964 38.000 0.274 0.000 1.264 76 I HN 0.620 nan 8.210 nan 0.000 0.438 77 S N 5.561 121.291 115.700 0.049 0.000 2.589 77 S HA 0.241 4.710 4.470 -0.000 0.000 0.265 77 S C -1.907 172.778 174.600 0.142 0.000 1.342 77 S CA -0.881 57.362 58.200 0.071 0.000 1.005 77 S CB 0.619 63.827 63.200 0.012 0.000 0.909 77 S HN 0.405 nan 8.310 nan 0.000 0.555 78 P HA -0.137 nan 4.420 nan 0.000 0.216 78 P C 1.051 178.444 177.300 0.154 0.000 1.150 78 P CA 1.402 64.596 63.100 0.157 0.000 0.837 78 P CB -0.176 31.625 31.700 0.168 0.000 0.786 79 D N -2.003 118.506 120.400 0.182 0.000 2.310 79 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 79 D C 0.861 177.275 176.300 0.191 0.000 0.965 79 D CA 1.090 55.198 54.000 0.179 0.000 0.879 79 D CB -0.854 40.069 40.800 0.204 0.000 0.921 79 D HN 0.239 nan 8.370 nan 0.000 0.510 80 Y N 0.371 120.675 120.300 0.006 0.000 2.524 80 Y HA 0.506 5.056 4.550 -0.001 0.000 0.266 80 Y C 1.475 177.339 175.900 -0.060 0.000 1.180 80 Y CA -0.401 57.692 58.100 -0.012 0.000 1.244 80 Y CB 0.600 39.071 38.460 0.018 0.000 1.125 80 Y HN 0.161 nan 8.280 nan 0.000 0.524 81 A N -1.598 121.234 122.820 0.020 0.000 2.446 81 A HA 0.316 4.636 4.320 -0.000 0.000 0.199 81 A C 0.100 177.419 177.584 -0.442 0.000 1.677 81 A CA -0.105 51.801 52.037 -0.217 0.000 1.600 81 A CB -0.146 18.861 19.000 0.012 0.000 1.583 81 A HN 0.128 nan 8.150 nan 0.000 0.551 82 Y N 0.971 121.319 120.300 0.079 0.000 2.467 82 Y HA 0.415 4.965 4.550 -0.000 0.000 0.250 82 Y C 1.722 177.630 175.900 0.013 0.000 1.155 82 Y CA 0.279 58.403 58.100 0.039 0.000 1.249 82 Y CB 0.189 38.670 38.460 0.036 0.000 1.146 82 Y HN 0.964 nan 8.280 nan 0.000 0.524 83 G N 1.402 110.273 108.800 0.118 0.000 2.578 83 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.275 83 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.275 83 G C 1.267 176.184 174.900 0.028 0.000 1.271 83 G CA 0.248 45.402 45.100 0.091 0.000 0.941 83 G HN 0.519 nan 8.290 nan 0.000 0.564 84 A N -1.922 120.895 122.820 -0.004 0.000 2.121 84 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 84 A C 2.498 179.952 177.584 -0.217 0.000 1.154 84 A CA 2.739 54.650 52.037 -0.210 0.000 0.679 84 A CB -0.601 18.396 19.000 -0.004 0.000 0.795 84 A HN 1.163 nan 8.150 nan 0.000 0.458 85 T N -0.690 113.817 114.554 -0.077 0.000 2.851 85 T HA 0.382 4.732 4.350 -0.000 0.000 0.262 85 T C 1.322 175.977 174.700 -0.076 0.000 1.043 85 T CA 1.148 63.209 62.100 -0.065 0.000 1.140 85 T CB -0.520 68.339 68.868 -0.016 0.000 0.872 85 T HN 1.490 nan 8.240 nan 0.000 0.446 86 G N 0.772 109.569 108.800 -0.004 0.000 2.741 86 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.222 86 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.222 86 G C -0.562 174.261 174.900 -0.128 0.000 1.364 86 G CA -0.241 44.845 45.100 -0.023 0.000 0.866 86 G HN 0.724 nan 8.290 nan 0.000 0.555 87 H N 1.148 119.961 119.070 -0.429 0.000 2.786 87 H HA 0.578 5.134 4.556 -0.000 0.000 0.284 87 H C -2.285 172.840 175.328 -0.337 0.000 1.104 87 H CA -1.507 54.216 56.048 -0.543 0.000 1.339 87 H CB 1.110 30.283 29.762 -0.982 0.000 1.427 87 H HN 0.399 nan 8.280 nan 0.000 0.497 88 P HA 0.029 nan 4.420 nan 0.000 0.261 88 P C 0.830 178.050 177.300 -0.133 0.000 1.173 88 P CA 1.934 64.907 63.100 -0.211 0.000 0.760 88 P CB 0.749 32.326 31.700 -0.205 0.000 0.783 89 G N 2.485 111.230 108.800 -0.092 0.000 2.213 89 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 89 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 89 G C 0.451 175.309 174.900 -0.070 0.000 0.992 89 G CA 0.278 45.344 45.100 -0.057 0.000 0.632 89 G HN 0.593 nan 8.290 nan 0.000 0.511 90 I N -1.139 119.360 120.570 -0.118 0.000 5.362 90 I HA 0.412 4.582 4.170 -0.000 0.000 0.359 90 I C -0.704 175.205 176.117 -0.346 0.000 1.172 90 I CA 0.005 61.178 61.300 -0.212 0.000 1.577 90 I CB 0.711 38.568 38.000 -0.239 0.000 1.845 90 I HN 0.032 nan 8.210 nan 0.000 0.632 91 I N 4.580 124.957 120.570 -0.322 0.000 2.447 91 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 91 I C -2.445 173.565 176.117 -0.179 0.000 1.023 91 I CA -1.800 59.311 61.300 -0.315 0.000 1.083 91 I CB 2.000 39.773 38.000 -0.380 0.000 1.245 91 I HN -0.085 nan 8.210 nan 0.000 0.434 92 P HA 0.369 nan 4.420 nan 0.000 0.279 92 P C -2.743 174.507 177.300 -0.083 0.000 1.276 92 P CA -1.882 61.166 63.100 -0.088 0.000 0.801 92 P CB -0.047 31.623 31.700 -0.051 0.000 1.127 93 P HA 0.002 nan 4.420 nan 0.000 0.269 93 P C -0.149 177.022 177.300 -0.215 0.000 1.215 93 P CA 0.827 63.733 63.100 -0.324 0.000 0.780 93 P CB -0.380 31.012 31.700 -0.513 0.000 0.898 94 H N -1.861 117.242 119.070 0.054 0.000 2.862 94 H HA -0.177 4.379 4.556 -0.001 0.000 0.290 94 H C -0.007 175.357 175.328 0.061 0.000 1.211 94 H CA 0.708 56.789 56.048 0.055 0.000 1.140 94 H CB -2.122 27.663 29.762 0.038 0.000 1.341 94 H HN 0.515 nan 8.280 nan 0.000 0.392 95 A N 1.199 124.108 122.820 0.149 0.000 2.276 95 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 95 A C 0.722 178.393 177.584 0.146 0.000 1.235 95 A CA -0.177 51.936 52.037 0.128 0.000 0.867 95 A CB 0.584 19.638 19.000 0.090 0.000 1.137 95 A HN 0.220 nan 8.150 nan 0.000 0.527 96 T N 3.592 118.221 114.554 0.125 0.000 2.870 96 T HA 0.421 4.770 4.350 -0.000 0.000 0.300 96 T C 0.016 174.800 174.700 0.142 0.000 0.989 96 T CA 0.451 62.626 62.100 0.124 0.000 1.139 96 T CB -0.064 68.857 68.868 0.089 0.000 0.920 96 T HN 0.435 nan 8.240 nan 0.000 0.537 97 L N 3.313 124.648 121.223 0.187 0.000 2.334 97 L HA 0.689 5.029 4.340 -0.000 0.000 0.276 97 L C -0.586 176.377 176.870 0.155 0.000 1.014 97 L CA -1.150 53.804 54.840 0.190 0.000 0.815 97 L CB 1.890 44.167 42.059 0.363 0.000 1.268 97 L HN 0.302 nan 8.230 nan 0.000 0.428 98 V N 2.803 122.709 119.914 -0.012 0.000 2.487 98 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 98 V C -0.785 175.245 176.094 -0.108 0.000 1.028 98 V CA -0.401 61.915 62.300 0.026 0.000 0.860 98 V CB 1.657 33.487 31.823 0.012 0.000 0.991 98 V HN 0.394 nan 8.190 nan 0.000 0.427 99 F N 2.153 122.162 119.950 0.098 0.000 2.532 99 F HA 0.493 5.020 4.527 -0.000 0.000 0.321 99 F C 0.069 175.895 175.800 0.043 0.000 1.089 99 F CA -0.760 57.306 58.000 0.110 0.000 0.926 99 F CB 1.831 40.943 39.000 0.186 0.000 1.168 99 F HN 0.417 nan 8.300 nan 0.000 0.459 100 D N 2.909 123.462 120.400 0.254 0.000 2.317 100 D HA 0.458 5.097 4.640 -0.000 0.000 0.234 100 D C -1.293 175.118 176.300 0.185 0.000 1.112 100 D CA 0.008 54.096 54.000 0.146 0.000 0.840 100 D CB 1.313 42.168 40.800 0.092 0.000 1.078 100 D HN 0.237 nan 8.370 nan 0.000 0.486 101 V N 3.865 123.828 119.914 0.083 0.000 2.656 101 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 101 V C -0.172 175.946 176.094 0.039 0.000 1.051 101 V CA -0.924 61.400 62.300 0.041 0.000 0.893 101 V CB 1.963 33.639 31.823 -0.244 0.000 0.999 101 V HN 0.548 nan 8.190 nan 0.000 0.426 102 E N 3.251 123.511 120.200 0.099 0.000 2.199 102 E HA 0.500 4.849 4.350 -0.000 0.000 0.265 102 E C -1.543 175.099 176.600 0.070 0.000 0.882 102 E CA -0.906 55.541 56.400 0.077 0.000 0.759 102 E CB 1.934 31.701 29.700 0.112 0.000 1.148 102 E HN 0.579 nan 8.360 nan 0.000 0.412 103 L N 6.576 127.812 121.223 0.023 0.000 2.295 103 L HA 0.227 4.567 4.340 -0.000 0.000 0.288 103 L C -0.159 176.709 176.870 -0.003 0.000 1.079 103 L CA 0.357 55.200 54.840 0.004 0.000 0.830 103 L CB 0.386 42.432 42.059 -0.022 0.000 1.200 103 L HN 0.841 nan 8.230 nan 0.000 0.438 104 L N 3.590 124.814 121.223 0.002 0.000 2.202 104 L HA 0.242 4.581 4.340 -0.000 0.000 0.205 104 L C 0.840 177.691 176.870 -0.032 0.000 1.083 104 L CA 0.469 55.305 54.840 -0.007 0.000 0.790 104 L CB -0.203 41.854 42.059 -0.003 0.000 0.942 104 L HN 0.638 nan 8.230 nan 0.000 0.452 105 K N -0.665 119.704 120.400 -0.052 0.000 2.625 105 K HA 0.481 4.800 4.320 -0.000 0.000 0.284 105 K C -2.100 174.448 176.600 -0.087 0.000 0.984 105 K CA -0.729 55.520 56.287 -0.063 0.000 0.865 105 K CB 1.661 34.127 32.500 -0.056 0.000 1.468 105 K HN -0.261 nan 8.250 nan 0.000 0.407 106 L N 2.165 123.337 121.223 -0.085 0.000 2.346 106 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 106 L C -0.499 176.319 176.870 -0.087 0.000 1.006 106 L CA -0.123 54.657 54.840 -0.100 0.000 0.817 106 L CB 1.751 43.758 42.059 -0.087 0.000 1.272 106 L HN 0.724 nan 8.230 nan 0.000 0.421 107 E N 0.000 120.141 120.200 -0.099 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 107 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440