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 1yjm_1_A DATA FIRST_RESID 4 DATA SEQUENCE LGSRGRLWLQ SPTGGPPPIF LPSDGQALVL GRGPLTQVTD RKCSRNQVEL DATA SEQUENCE IADPESRTVA VKQLGVNPST VGVHELKPGL SGSLSLGDVL YLVNGLYPLT DATA SEQUENCE LRWEELS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.907 176.870 0.062 0.000 1.165 4 L CA 0.000 54.842 54.840 0.004 0.000 0.813 4 L CB 0.000 nan 42.059 nan 0.000 0.961 5 G N 0.554 109.419 108.800 0.109 0.000 3.391 5 G HA2 0.432 4.392 3.960 -0.000 0.000 0.683 5 G HA3 0.432 4.392 3.960 -0.000 0.000 0.683 5 G C 0.763 175.806 174.900 0.240 0.000 1.071 5 G CA 0.713 45.956 45.100 0.238 0.000 0.904 5 G HN 2.464 nan 8.290 nan 0.000 0.452 6 S N 2.207 118.021 115.700 0.189 0.000 2.362 6 S HA 0.216 4.685 4.470 -0.000 0.000 0.221 6 S C 1.389 176.163 174.600 0.289 0.000 1.032 6 S CA 1.277 59.573 58.200 0.160 0.000 0.973 6 S CB 0.094 63.353 63.200 0.100 0.000 0.849 6 S HN 0.804 nan 8.310 nan 0.000 0.465 7 R N 0.360 121.040 120.500 0.300 0.000 2.460 7 R HA 0.642 4.981 4.340 -0.000 0.000 0.303 7 R C -0.168 176.277 176.300 0.242 0.000 0.968 7 R CA -0.080 56.186 56.100 0.277 0.000 0.889 7 R CB 1.500 31.879 30.300 0.131 0.000 1.123 7 R HN 0.429 nan 8.270 nan 0.000 0.455 8 G N 1.457 110.263 108.800 0.010 0.000 2.322 8 G HA2 0.221 4.180 3.960 -0.000 0.000 0.295 8 G HA3 0.221 4.180 3.960 -0.000 0.000 0.295 8 G C -1.512 172.938 174.900 -0.749 0.000 1.369 8 G CA -0.974 43.719 45.100 -0.678 0.000 0.821 8 G HN 0.379 nan 8.290 nan 0.000 0.536 9 R N -0.647 119.443 120.500 -0.683 0.000 2.589 9 R HA 0.639 4.979 4.340 -0.000 0.000 0.293 9 R C -0.587 175.672 176.300 -0.069 0.000 0.963 9 R CA -0.773 55.230 56.100 -0.162 0.000 0.905 9 R CB 2.104 32.523 30.300 0.199 0.000 1.144 9 R HN 0.358 nan 8.270 nan 0.000 0.459 10 L N 3.506 124.828 121.223 0.164 0.000 2.307 10 L HA 0.536 4.875 4.340 -0.000 0.000 0.282 10 L C -0.447 176.455 176.870 0.054 0.000 1.051 10 L CA -0.399 54.552 54.840 0.185 0.000 0.804 10 L CB 0.695 42.882 42.059 0.214 0.000 1.197 10 L HN 0.575 nan 8.230 nan 0.000 0.431 11 W N 3.282 124.366 121.300 -0.360 0.000 3.075 11 W HA 0.613 5.273 4.660 -0.000 0.000 0.334 11 W C -2.345 173.990 176.519 -0.306 0.000 1.243 11 W CA -1.168 55.837 57.345 -0.567 0.000 1.170 11 W CB 0.997 29.560 29.460 -1.495 0.000 1.452 11 W HN 0.188 nan 8.180 nan 0.000 0.572 12 L N 2.332 123.507 121.223 -0.079 0.000 2.296 12 L HA 0.335 4.674 4.340 -0.000 0.000 0.286 12 L C 0.282 177.138 176.870 -0.024 0.000 1.023 12 L CA -0.626 54.126 54.840 -0.147 0.000 0.812 12 L CB 1.805 43.832 42.059 -0.053 0.000 1.223 12 L HN 0.476 nan 8.230 nan 0.000 0.421 13 Q N 2.073 121.745 119.800 -0.213 0.000 2.278 13 Q HA 0.370 4.709 4.340 -0.000 0.000 0.257 13 Q C -0.811 175.190 176.000 0.002 0.000 0.928 13 Q CA -0.369 55.415 55.803 -0.031 0.000 0.932 13 Q CB 1.540 30.148 28.738 -0.218 0.000 1.221 13 Q HN 0.678 nan 8.270 nan 0.000 0.434 14 S N 4.160 119.907 115.700 0.077 0.000 2.672 14 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 14 S C -2.288 172.343 174.600 0.050 0.000 1.207 14 S CA -1.065 57.167 58.200 0.053 0.000 1.002 14 S CB 0.963 64.205 63.200 0.070 0.000 0.998 14 S HN 0.619 nan 8.310 nan 0.000 0.542 15 P HA 0.102 nan 4.420 nan 0.000 0.269 15 P C -0.536 176.796 177.300 0.052 0.000 1.217 15 P CA -0.136 62.991 63.100 0.044 0.000 0.783 15 P CB -0.091 31.642 31.700 0.055 0.000 0.898 16 T N 1.201 115.783 114.554 0.046 0.000 2.905 16 T HA 0.285 4.634 4.350 -0.000 0.000 0.299 16 T C 1.288 176.015 174.700 0.044 0.000 1.024 16 T CA 1.222 63.349 62.100 0.046 0.000 1.151 16 T CB -0.542 68.349 68.868 0.039 0.000 0.987 16 T HN 0.869 nan 8.240 nan 0.000 0.535 17 G N 2.000 110.826 108.800 0.043 0.000 2.176 17 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.252 17 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.252 17 G C 0.371 175.295 174.900 0.041 0.000 1.024 17 G CA -0.049 45.074 45.100 0.038 0.000 0.755 17 G HN 1.158 nan 8.290 nan 0.000 0.507 18 G N -0.648 108.181 108.800 0.048 0.000 2.938 18 G HA2 0.815 4.775 3.960 -0.000 0.000 0.258 18 G HA3 0.815 4.775 3.960 -0.000 0.000 0.258 18 G C -2.149 172.779 174.900 0.047 0.000 1.356 18 G CA -0.826 44.304 45.100 0.049 0.000 1.052 18 G HN 0.220 nan 8.290 nan 0.000 0.550 19 P HA 0.231 nan 4.420 nan 0.000 0.269 19 P C -2.287 175.050 177.300 0.062 0.000 1.217 19 P CA -0.659 62.468 63.100 0.045 0.000 0.783 19 P CB -0.123 31.602 31.700 0.042 0.000 0.898 20 P HA 0.208 nan 4.420 nan 0.000 0.273 20 P C -2.367 174.997 177.300 0.106 0.000 1.250 20 P CA -1.227 61.910 63.100 0.063 0.000 0.793 20 P CB -1.265 30.457 31.700 0.037 0.000 1.011 21 P HA 0.022 nan 4.420 nan 0.000 0.261 21 P C -0.448 176.998 177.300 0.243 0.000 1.173 21 P CA 0.899 64.120 63.100 0.201 0.000 0.760 21 P CB -0.100 31.590 31.700 -0.017 0.000 0.783 22 I N 4.506 125.219 120.570 0.238 0.000 2.310 22 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 22 I C 0.233 176.466 176.117 0.193 0.000 1.073 22 I CA -0.559 60.857 61.300 0.194 0.000 1.216 22 I CB -0.191 37.881 38.000 0.120 0.000 1.415 22 I HN 0.182 nan 8.210 nan 0.000 0.480 23 F N 5.957 125.982 119.950 0.125 0.000 2.429 23 F HA 0.358 4.884 4.527 -0.000 0.000 0.348 23 F C 0.407 176.264 175.800 0.096 0.000 1.109 23 F CA -0.085 57.995 58.000 0.133 0.000 1.232 23 F CB 0.741 39.758 39.000 0.029 0.000 1.157 23 F HN 0.179 nan 8.300 nan 0.000 0.564 24 L N 4.409 125.771 121.223 0.232 0.000 2.322 24 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 24 L C -2.278 174.682 176.870 0.149 0.000 1.036 24 L CA -2.277 52.653 54.840 0.150 0.000 0.807 24 L CB 1.000 43.120 42.059 0.103 0.000 1.226 24 L HN 0.346 nan 8.230 nan 0.000 0.433 25 P HA 0.018 nan 4.420 nan 0.000 0.261 25 P C 0.009 177.362 177.300 0.088 0.000 1.183 25 P CA 0.276 63.427 63.100 0.085 0.000 0.761 25 P CB 0.591 32.328 31.700 0.061 0.000 0.785 26 S N 1.108 116.859 115.700 0.086 0.000 2.575 26 S HA -0.038 4.432 4.470 -0.000 0.000 0.215 26 S C 0.899 175.542 174.600 0.071 0.000 0.966 26 S CA 0.187 58.442 58.200 0.091 0.000 0.911 26 S CB -0.261 62.993 63.200 0.090 0.000 0.780 26 S HN 0.613 nan 8.310 nan 0.000 0.514 27 D N 0.196 120.629 120.400 0.055 0.000 2.363 27 D HA 0.247 4.886 4.640 -0.000 0.000 0.214 27 D C 1.277 177.601 176.300 0.039 0.000 1.093 27 D CA 0.557 54.583 54.000 0.043 0.000 0.837 27 D CB -0.206 40.614 40.800 0.033 0.000 0.948 27 D HN 0.323 nan 8.370 nan 0.000 0.507 28 G N 0.148 108.974 108.800 0.044 0.000 2.213 28 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.236 28 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.236 28 G C 0.181 175.101 174.900 0.033 0.000 0.991 28 G CA -0.125 44.998 45.100 0.037 0.000 0.629 28 G HN 0.422 nan 8.290 nan 0.000 0.517 29 Q N 0.720 120.540 119.800 0.034 0.000 2.392 29 Q HA 0.529 4.869 4.340 -0.000 0.000 0.262 29 Q C 0.713 176.733 176.000 0.032 0.000 1.003 29 Q CA 0.356 56.177 55.803 0.030 0.000 0.888 29 Q CB 1.027 29.782 28.738 0.028 0.000 1.260 29 Q HN 0.757 nan 8.270 nan 0.000 0.435 30 A N 2.264 125.100 122.820 0.027 0.000 2.371 30 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 30 A C -0.865 176.737 177.584 0.030 0.000 1.089 30 A CA -0.383 51.670 52.037 0.027 0.000 0.794 30 A CB 0.414 19.427 19.000 0.022 0.000 1.029 30 A HN 0.522 nan 8.150 nan 0.000 0.488 31 L N 3.225 124.468 121.223 0.032 0.000 2.372 31 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 31 L C -0.772 176.115 176.870 0.029 0.000 0.988 31 L CA -0.235 54.625 54.840 0.034 0.000 0.833 31 L CB 1.721 43.807 42.059 0.045 0.000 1.236 31 L HN 0.418 nan 8.230 nan 0.000 0.410 32 V N 6.209 126.138 119.914 0.025 0.000 2.498 32 V HA 0.415 4.535 4.120 -0.000 0.000 0.279 32 V C 0.270 176.378 176.094 0.023 0.000 1.048 32 V CA -0.304 62.010 62.300 0.022 0.000 0.967 32 V CB 1.246 33.080 31.823 0.019 0.000 0.988 32 V HN 0.634 nan 8.190 nan 0.000 0.473 33 L N 3.752 124.989 121.223 0.023 0.000 2.341 33 L HA 0.993 5.333 4.340 -0.000 0.000 0.267 33 L C 0.519 177.401 176.870 0.019 0.000 1.009 33 L CA -0.140 54.713 54.840 0.022 0.000 0.819 33 L CB 2.222 44.296 42.059 0.025 0.000 1.323 33 L HN 0.873 nan 8.230 nan 0.000 0.425 34 G N 0.808 109.614 108.800 0.011 0.000 2.356 34 G HA2 0.160 4.120 3.960 -0.000 0.000 0.281 34 G HA3 0.160 4.120 3.960 -0.000 0.000 0.281 34 G C -1.695 173.196 174.900 -0.016 0.000 1.246 34 G CA -0.955 44.149 45.100 0.005 0.000 0.889 34 G HN 0.512 nan 8.290 nan 0.000 0.486 35 R N 0.335 120.820 120.500 -0.024 0.000 2.404 35 R HA 0.522 4.862 4.340 -0.000 0.000 0.315 35 R C 0.378 176.659 176.300 -0.032 0.000 1.032 35 R CA 1.191 57.264 56.100 -0.046 0.000 0.992 35 R CB -0.261 30.014 30.300 -0.042 0.000 0.959 35 R HN 1.617 nan 8.270 nan 0.000 0.428 36 G N 4.115 112.892 108.800 -0.037 0.000 2.313 36 G HA2 0.085 4.045 3.960 -0.000 0.000 0.296 36 G HA3 0.085 4.045 3.960 -0.000 0.000 0.296 36 G C -2.622 172.265 174.900 -0.022 0.000 1.356 36 G CA -0.789 44.298 45.100 -0.022 0.000 0.833 36 G HN 0.378 nan 8.290 nan 0.000 0.552 37 P HA 0.005 nan 4.420 nan 0.000 0.223 37 P C 1.924 179.224 177.300 0.000 0.000 1.151 37 P CA 0.446 63.542 63.100 -0.007 0.000 0.787 37 P CB 0.356 32.054 31.700 -0.003 0.000 0.788 38 L N 0.839 122.065 121.223 0.005 0.000 2.072 38 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 38 L C 2.249 179.130 176.870 0.018 0.000 1.079 38 L CA 2.546 57.396 54.840 0.018 0.000 0.752 38 L CB -1.498 40.576 42.059 0.024 0.000 0.906 38 L HN 0.069 nan 8.230 nan 0.000 0.436 39 T N -5.035 109.521 114.554 0.002 0.000 3.037 39 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 39 T C 0.999 175.682 174.700 -0.028 0.000 1.079 39 T CA 0.422 62.518 62.100 -0.006 0.000 1.067 39 T CB -0.042 68.815 68.868 -0.019 0.000 0.948 39 T HN 0.480 nan 8.240 nan 0.000 0.496 40 Q N -0.032 119.747 119.800 -0.035 0.000 2.452 40 Q HA -0.129 4.210 4.340 -0.000 0.000 0.248 40 Q C -0.623 175.317 176.000 -0.100 0.000 0.874 40 Q CA 0.357 56.132 55.803 -0.047 0.000 1.208 40 Q CB -2.291 26.434 28.738 -0.022 0.000 1.569 40 Q HN 0.522 nan 8.270 nan 0.000 0.579 41 V N 1.332 121.152 119.914 -0.157 0.000 2.488 41 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 41 V C 1.456 177.429 176.094 -0.203 0.000 1.046 41 V CA 1.120 63.238 62.300 -0.302 0.000 0.986 41 V CB 1.323 32.886 31.823 -0.434 0.000 0.989 41 V HN 0.439 nan 8.190 nan 0.000 0.475 42 T N -0.813 113.628 114.554 -0.187 0.000 3.044 42 T HA 0.104 4.454 4.350 -0.000 0.000 0.260 42 T C 0.383 175.036 174.700 -0.079 0.000 1.019 42 T CA -0.370 61.670 62.100 -0.100 0.000 0.921 42 T CB -0.026 68.807 68.868 -0.058 0.000 1.053 42 T HN 0.543 nan 8.240 nan 0.000 0.533 43 D N 2.099 122.426 120.400 -0.122 0.000 2.401 43 D HA 0.101 4.740 4.640 -0.000 0.000 0.254 43 D C 1.177 177.477 176.300 -0.000 0.000 1.192 43 D CA -0.172 53.815 54.000 -0.022 0.000 0.885 43 D CB 0.998 41.828 40.800 0.051 0.000 1.147 43 D HN 0.222 nan 8.370 nan 0.000 0.478 44 R N 3.279 123.791 120.500 0.019 0.000 2.189 44 R HA -0.093 4.246 4.340 -0.000 0.000 0.223 44 R C 1.536 177.854 176.300 0.030 0.000 1.092 44 R CA 1.045 57.155 56.100 0.017 0.000 0.989 44 R CB 0.240 30.550 30.300 0.017 0.000 0.876 44 R HN 0.374 nan 8.270 nan 0.000 0.457 45 K N -0.677 119.754 120.400 0.051 0.000 2.283 45 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 45 K C 0.640 177.280 176.600 0.066 0.000 1.048 45 K CA 0.366 56.688 56.287 0.060 0.000 0.948 45 K CB -0.061 32.484 32.500 0.075 0.000 0.742 45 K HN 0.128 nan 8.250 nan 0.000 0.458 46 C N 1.747 121.088 119.300 0.067 0.000 2.514 46 C HA 0.242 4.702 4.460 -0.000 0.000 0.392 46 C C 0.878 175.884 174.990 0.026 0.000 1.294 46 C CA -0.666 58.385 59.018 0.056 0.000 1.957 46 C CB 0.112 27.870 27.740 0.031 0.000 2.541 46 C HN 0.319 nan 8.230 nan 0.000 0.569 47 S N 3.636 119.354 115.700 0.029 0.000 2.585 47 S HA 0.232 4.702 4.470 -0.000 0.000 0.273 47 S C 1.337 175.943 174.600 0.010 0.000 1.339 47 S CA -0.198 58.014 58.200 0.019 0.000 1.028 47 S CB 0.494 63.707 63.200 0.022 0.000 0.906 47 S HN 0.873 nan 8.310 nan 0.000 0.528 48 R N 1.992 122.495 120.500 0.006 0.000 2.148 48 R HA 0.018 4.357 4.340 -0.000 0.000 0.227 48 R C -0.172 176.133 176.300 0.007 0.000 1.103 48 R CA 1.083 57.185 56.100 0.002 0.000 0.983 48 R CB -0.198 30.103 30.300 0.001 0.000 0.874 48 R HN 0.554 nan 8.270 nan 0.000 0.451 49 N N 0.435 119.142 118.700 0.012 0.000 2.851 49 N HA 0.030 4.770 4.740 -0.000 0.000 0.248 49 N C -0.088 175.433 175.510 0.019 0.000 1.221 49 N CA -0.211 52.848 53.050 0.015 0.000 0.847 49 N CB 1.614 40.109 38.487 0.013 0.000 1.150 49 N HN -0.054 nan 8.380 nan 0.000 0.507 50 Q N 1.226 121.040 119.800 0.023 0.000 2.107 50 Q HA 0.147 4.487 4.340 -0.000 0.000 0.195 50 Q C 0.107 176.126 176.000 0.032 0.000 0.964 50 Q CA 0.962 56.784 55.803 0.032 0.000 0.833 50 Q CB 0.558 29.320 28.738 0.041 0.000 0.910 50 Q HN 0.379 nan 8.270 nan 0.000 0.465 51 V N -1.543 118.389 119.914 0.030 0.000 2.925 51 V HA 0.622 4.741 4.120 -0.000 0.000 0.311 51 V C -1.044 175.064 176.094 0.023 0.000 1.104 51 V CA -1.133 61.184 62.300 0.028 0.000 0.954 51 V CB 1.806 33.648 31.823 0.031 0.000 1.022 51 V HN 0.222 nan 8.190 nan 0.000 0.427 52 E N 2.743 122.955 120.200 0.021 0.000 2.166 52 E HA 0.682 5.031 4.350 -0.000 0.000 0.275 52 E C -1.512 175.099 176.600 0.019 0.000 0.941 52 E CA -0.773 55.639 56.400 0.020 0.000 0.784 52 E CB 1.720 31.430 29.700 0.017 0.000 1.115 52 E HN 0.800 nan 8.360 nan 0.000 0.399 53 L N 5.665 126.900 121.223 0.022 0.000 2.329 53 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 53 L C -0.390 176.495 176.870 0.025 0.000 1.014 53 L CA -0.941 53.912 54.840 0.021 0.000 0.814 53 L CB 1.542 43.615 42.059 0.023 0.000 1.257 53 L HN 0.568 nan 8.230 nan 0.000 0.424 54 I N 2.515 123.099 120.570 0.023 0.000 2.439 54 I HA 0.463 4.632 4.170 -0.000 0.000 0.285 54 I C 0.096 176.232 176.117 0.032 0.000 1.021 54 I CA -0.393 60.923 61.300 0.028 0.000 1.091 54 I CB 2.005 40.018 38.000 0.021 0.000 1.242 54 I HN 0.661 nan 8.210 nan 0.000 0.439 55 A N 3.923 126.771 122.820 0.047 0.000 2.316 55 A HA 0.495 4.815 4.320 -0.000 0.000 0.284 55 A C -0.569 177.053 177.584 0.064 0.000 1.115 55 A CA -0.205 51.868 52.037 0.061 0.000 0.812 55 A CB 0.633 19.686 19.000 0.087 0.000 1.064 55 A HN 0.697 nan 8.150 nan 0.000 0.489 56 D N 2.082 122.521 120.400 0.065 0.000 2.404 56 D HA 0.432 5.072 4.640 -0.000 0.000 0.267 56 D C -2.099 174.255 176.300 0.089 0.000 1.194 56 D CA -1.672 52.365 54.000 0.061 0.000 0.910 56 D CB 1.272 42.089 40.800 0.027 0.000 1.090 56 D HN 0.095 nan 8.370 nan 0.000 0.511 57 P HA -0.143 nan 4.420 nan 0.000 0.217 57 P C 0.866 178.253 177.300 0.145 0.000 1.148 57 P CA 1.074 64.347 63.100 0.288 0.000 0.828 57 P CB 0.392 32.287 31.700 0.326 0.000 0.783 58 E N -0.518 119.727 120.200 0.076 0.000 2.072 58 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 58 E C 1.932 178.493 176.600 -0.066 0.000 0.985 58 E CA 1.704 58.112 56.400 0.014 0.000 0.801 58 E CB -0.347 29.367 29.700 0.022 0.000 0.750 58 E HN 0.337 nan 8.360 nan 0.000 0.452 59 S N -0.149 115.514 115.700 -0.061 0.000 2.548 59 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 59 S C 0.574 175.086 174.600 -0.147 0.000 0.976 59 S CA -0.238 57.906 58.200 -0.093 0.000 0.908 59 S CB 0.084 63.250 63.200 -0.056 0.000 0.781 59 S HN 0.150 nan 8.310 nan 0.000 0.519 60 R N 1.367 121.768 120.500 -0.164 0.000 3.336 60 R HA -0.122 4.218 4.340 -0.000 0.000 0.260 60 R C -0.249 175.996 176.300 -0.092 0.000 1.032 60 R CA 0.935 56.918 56.100 -0.195 0.000 0.693 60 R CB -2.914 27.116 30.300 -0.451 0.000 1.134 60 R HN 0.775 nan 8.270 nan 0.000 0.433 61 T N -4.064 110.466 114.554 -0.040 0.000 2.901 61 T HA 0.772 5.122 4.350 -0.000 0.000 0.293 61 T C -0.214 174.484 174.700 -0.003 0.000 1.084 61 T CA -0.893 61.189 62.100 -0.030 0.000 1.008 61 T CB 2.772 71.617 68.868 -0.039 0.000 1.170 61 T HN -0.034 nan 8.240 nan 0.000 0.509 62 V N 0.974 120.882 119.914 -0.010 0.000 2.569 62 V HA 0.728 4.847 4.120 -0.000 0.000 0.301 62 V C 0.283 176.373 176.094 -0.007 0.000 1.044 62 V CA -1.104 61.196 62.300 0.000 0.000 0.874 62 V CB 1.309 33.132 31.823 -0.002 0.000 1.002 62 V HN 1.362 nan 8.190 nan 0.000 0.424 63 A N 4.570 127.389 122.820 -0.002 0.000 2.366 63 A HA 0.726 5.046 4.320 -0.000 0.000 0.272 63 A C -0.389 177.196 177.584 0.000 0.000 1.135 63 A CA -0.245 51.789 52.037 -0.005 0.000 0.804 63 A CB 0.653 19.651 19.000 -0.003 0.000 1.064 63 A HN 0.833 nan 8.150 nan 0.000 0.499 64 V N 4.007 123.920 119.914 -0.001 0.000 2.409 64 V HA 0.334 4.454 4.120 -0.000 0.000 0.290 64 V C 0.095 176.194 176.094 0.009 0.000 1.017 64 V CA -0.686 61.618 62.300 0.007 0.000 0.841 64 V CB 1.326 33.154 31.823 0.009 0.000 1.003 64 V HN 0.905 nan 8.190 nan 0.000 0.426 65 K N 3.952 124.359 120.400 0.012 0.000 2.213 65 K HA 0.418 4.737 4.320 -0.000 0.000 0.270 65 K C -0.299 176.312 176.600 0.019 0.000 1.002 65 K CA -0.509 55.786 56.287 0.013 0.000 0.868 65 K CB 1.565 34.071 32.500 0.011 0.000 1.093 65 K HN 0.781 nan 8.250 nan 0.000 0.454 66 Q N 4.582 124.395 119.800 0.022 0.000 2.288 66 Q HA 0.127 4.466 4.340 -0.000 0.000 0.258 66 Q C 0.078 176.092 176.000 0.022 0.000 0.957 66 Q CA -0.025 55.794 55.803 0.026 0.000 0.919 66 Q CB 0.797 29.554 28.738 0.031 0.000 1.185 66 Q HN 0.739 nan 8.270 nan 0.000 0.408 67 L N 2.812 124.048 121.223 0.023 0.000 2.642 67 L HA 0.363 4.703 4.340 -0.000 0.000 0.233 67 L C 1.083 177.965 176.870 0.021 0.000 1.077 67 L CA -0.057 54.795 54.840 0.020 0.000 0.879 67 L CB 0.423 42.493 42.059 0.018 0.000 1.151 67 L HN 0.669 nan 8.230 nan 0.000 0.495 68 G N -0.324 108.491 108.800 0.026 0.000 2.572 68 G HA2 0.256 4.216 3.960 -0.000 0.000 0.261 68 G HA3 0.256 4.216 3.960 -0.000 0.000 0.261 68 G C 0.804 175.720 174.900 0.026 0.000 1.197 68 G CA -0.175 44.941 45.100 0.027 0.000 0.870 68 G HN -0.137 nan 8.290 nan 0.000 0.548 69 V N 0.814 120.743 119.914 0.024 0.000 2.427 69 V HA -0.018 4.102 4.120 -0.000 0.000 0.248 69 V C 0.801 176.910 176.094 0.024 0.000 1.051 69 V CA 1.088 63.401 62.300 0.022 0.000 1.048 69 V CB -0.495 31.339 31.823 0.019 0.000 0.666 69 V HN 0.584 nan 8.190 nan 0.000 0.456 70 N N 1.552 120.271 118.700 0.031 0.000 2.487 70 N HA 0.352 5.092 4.740 -0.000 0.000 0.292 70 N C -2.788 172.745 175.510 0.039 0.000 1.108 70 N CA -1.564 51.506 53.050 0.033 0.000 0.956 70 N CB 1.043 39.554 38.487 0.040 0.000 1.176 70 N HN 0.253 nan 8.380 nan 0.000 0.484 71 P HA 0.102 nan 4.420 nan 0.000 0.271 71 P C -0.467 176.865 177.300 0.053 0.000 1.233 71 P CA 0.044 63.166 63.100 0.036 0.000 0.764 71 P CB 0.553 32.266 31.700 0.022 0.000 0.825 72 S N 2.067 117.806 115.700 0.065 0.000 2.632 72 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 72 S C 0.240 174.897 174.600 0.096 0.000 1.260 72 S CA -0.140 58.114 58.200 0.090 0.000 1.010 72 S CB 0.467 63.716 63.200 0.082 0.000 0.965 72 S HN 0.408 nan 8.310 nan 0.000 0.534 73 T N 1.925 116.565 114.554 0.144 0.000 2.840 73 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 73 T C -0.846 173.960 174.700 0.176 0.000 0.991 73 T CA -0.453 61.742 62.100 0.159 0.000 0.964 73 T CB 1.045 70.013 68.868 0.168 0.000 0.954 73 T HN 0.304 nan 8.240 nan 0.000 0.438 74 V N 4.086 124.081 119.914 0.136 0.000 2.294 74 V HA 0.652 4.771 4.120 -0.000 0.000 0.272 74 V C 1.160 177.334 176.094 0.133 0.000 1.027 74 V CA 0.415 62.776 62.300 0.102 0.000 0.823 74 V CB 0.016 31.879 31.823 0.066 0.000 1.030 74 V HN 1.259 nan 8.190 nan 0.000 0.457 75 G N 4.752 113.619 108.800 0.111 0.000 2.557 75 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 75 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 75 G C 0.781 175.755 174.900 0.124 0.000 1.162 75 G CA 0.794 45.964 45.100 0.116 0.000 0.964 75 G HN 1.618 nan 8.290 nan 0.000 0.541 76 V N -1.648 118.315 119.914 0.081 0.000 3.542 76 V HA 0.566 4.686 4.120 -0.000 0.000 0.296 76 V C 0.625 176.591 176.094 -0.214 0.000 1.364 76 V CA 0.898 63.154 62.300 -0.073 0.000 1.118 76 V CB -0.089 31.645 31.823 -0.150 0.000 0.972 76 V HN 0.662 nan 8.190 nan 0.000 0.430 77 H N 1.394 120.480 119.070 0.026 0.000 2.623 77 H HA 0.536 5.092 4.556 -0.000 0.000 0.299 77 H C -0.092 175.250 175.328 0.024 0.000 1.052 77 H CA -0.251 55.808 56.048 0.018 0.000 1.231 77 H CB 1.130 30.900 29.762 0.013 0.000 1.389 77 H HN 0.475 nan 8.280 nan 0.000 0.469 78 E N 4.390 124.639 120.200 0.082 0.000 2.290 78 E HA 0.158 4.508 4.350 -0.000 0.000 0.277 78 E C -0.490 176.152 176.600 0.070 0.000 1.035 78 E CA -0.339 56.097 56.400 0.060 0.000 0.873 78 E CB 0.662 30.372 29.700 0.017 0.000 1.029 78 E HN 0.517 nan 8.360 nan 0.000 0.419 79 L N 3.579 124.840 121.223 0.064 0.000 2.472 79 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 79 L C 0.315 177.208 176.870 0.038 0.000 1.111 79 L CA -0.735 54.137 54.840 0.052 0.000 0.800 79 L CB 0.928 43.017 42.059 0.049 0.000 1.286 79 L HN 0.493 nan 8.230 nan 0.000 0.479 80 K N -0.087 120.332 120.400 0.031 0.000 2.466 80 K HA 0.453 4.773 4.320 -0.000 0.000 0.260 80 K C -2.659 173.954 176.600 0.022 0.000 1.011 80 K CA -1.880 54.421 56.287 0.025 0.000 0.871 80 K CB 1.759 34.272 32.500 0.020 0.000 1.404 80 K HN 0.179 nan 8.250 nan 0.000 0.450 81 P HA -0.015 nan 4.420 nan 0.000 0.263 81 P C 0.486 177.794 177.300 0.015 0.000 1.195 81 P CA 0.970 64.080 63.100 0.018 0.000 0.762 81 P CB 0.397 32.106 31.700 0.016 0.000 0.799 82 G N 2.057 110.866 108.800 0.014 0.000 2.241 82 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 82 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 82 G C -0.060 174.846 174.900 0.010 0.000 0.998 82 G CA -0.314 44.793 45.100 0.011 0.000 0.621 82 G HN 0.451 nan 8.290 nan 0.000 0.519 83 L N 0.931 122.161 121.223 0.012 0.000 2.375 83 L HA 0.761 5.100 4.340 -0.000 0.000 0.268 83 L C 0.352 177.227 176.870 0.009 0.000 1.058 83 L CA -0.667 54.179 54.840 0.010 0.000 0.803 83 L CB 1.807 43.875 42.059 0.015 0.000 1.212 83 L HN 0.141 nan 8.230 nan 0.000 0.451 84 S N -0.575 115.125 115.700 -0.000 0.000 2.570 84 S HA 0.811 5.281 4.470 -0.000 0.000 0.286 84 S C -0.182 174.404 174.600 -0.023 0.000 1.099 84 S CA -0.578 57.618 58.200 -0.006 0.000 0.913 84 S CB 2.174 65.369 63.200 -0.009 0.000 1.085 84 S HN 0.821 nan 8.310 nan 0.000 0.480 85 G N 0.354 109.140 108.800 -0.023 0.000 2.818 85 G HA2 0.701 4.660 3.960 -0.000 0.000 0.286 85 G HA3 0.701 4.660 3.960 -0.000 0.000 0.286 85 G C -1.358 173.515 174.900 -0.045 0.000 1.364 85 G CA -0.562 44.506 45.100 -0.053 0.000 0.938 85 G HN 0.631 nan 8.290 nan 0.000 0.490 86 S N -1.129 114.534 115.700 -0.060 0.000 2.526 86 S HA 0.692 5.162 4.470 -0.000 0.000 0.293 86 S C -0.892 173.689 174.600 -0.031 0.000 1.092 86 S CA -0.623 57.550 58.200 -0.044 0.000 0.980 86 S CB 0.997 64.163 63.200 -0.056 0.000 1.048 86 S HN 0.446 nan 8.310 nan 0.000 0.483 87 L N 3.628 124.833 121.223 -0.029 0.000 2.296 87 L HA 0.522 4.861 4.340 -0.000 0.000 0.286 87 L C 0.118 176.962 176.870 -0.043 0.000 1.023 87 L CA -0.419 54.400 54.840 -0.034 0.000 0.812 87 L CB 1.926 43.960 42.059 -0.041 0.000 1.223 87 L HN 0.574 nan 8.230 nan 0.000 0.421 88 S N 2.790 118.462 115.700 -0.047 0.000 2.713 88 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 88 S C -0.108 174.448 174.600 -0.074 0.000 1.161 88 S CA -0.751 57.413 58.200 -0.061 0.000 0.999 88 S CB 1.389 64.556 63.200 -0.055 0.000 1.039 88 S HN 0.362 nan 8.310 nan 0.000 0.548 89 L N 1.795 122.965 121.223 -0.087 0.000 2.540 89 L HA 0.263 4.603 4.340 -0.000 0.000 0.276 89 L C 1.550 178.366 176.870 -0.090 0.000 1.212 89 L CA 0.833 55.616 54.840 -0.095 0.000 0.893 89 L CB -0.380 41.620 42.059 -0.097 0.000 1.138 89 L HN 1.103 nan 8.230 nan 0.000 0.491 90 G N 1.607 110.340 108.800 -0.111 0.000 2.241 90 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 90 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 90 G C 0.161 175.005 174.900 -0.093 0.000 0.998 90 G CA -0.167 44.874 45.100 -0.099 0.000 0.621 90 G HN 0.603 nan 8.290 nan 0.000 0.519 91 D N 0.208 120.557 120.400 -0.085 0.000 2.382 91 D HA 0.440 5.079 4.640 -0.000 0.000 0.240 91 D C 0.438 176.672 176.300 -0.110 0.000 1.146 91 D CA 0.252 54.210 54.000 -0.070 0.000 0.897 91 D CB 2.059 42.832 40.800 -0.045 0.000 1.197 91 D HN 0.442 nan 8.370 nan 0.000 0.432 92 V N 2.437 122.279 119.914 -0.120 0.000 2.547 92 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 92 V C -1.090 174.872 176.094 -0.220 0.000 1.040 92 V CA -0.793 61.364 62.300 -0.239 0.000 0.913 92 V CB 1.684 33.269 31.823 -0.396 0.000 0.992 92 V HN 0.329 nan 8.190 nan 0.000 0.449 93 L N 7.776 128.852 121.223 -0.245 0.000 2.280 93 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 93 L C -1.261 175.478 176.870 -0.218 0.000 1.023 93 L CA -0.123 54.633 54.840 -0.140 0.000 0.819 93 L CB 0.972 42.990 42.059 -0.067 0.000 1.212 93 L HN 0.658 nan 8.230 nan 0.000 0.420 94 Y N 5.744 126.055 120.300 0.018 0.000 2.425 94 Y HA 0.242 4.792 4.550 -0.000 0.000 0.347 94 Y C 1.232 177.164 175.900 0.053 0.000 0.976 94 Y CA -0.273 57.841 58.100 0.024 0.000 1.190 94 Y CB 1.139 39.594 38.460 -0.008 0.000 1.136 94 Y HN 0.640 nan 8.280 nan 0.000 0.517 95 L N 2.676 124.030 121.223 0.219 0.000 2.012 95 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 95 L C 0.310 177.294 176.870 0.190 0.000 1.073 95 L CA 1.156 56.109 54.840 0.189 0.000 0.748 95 L CB -0.065 42.118 42.059 0.206 0.000 0.891 95 L HN 0.441 nan 8.230 nan 0.000 0.431 96 V N -0.525 119.528 119.914 0.232 0.000 3.000 96 V HA 0.244 4.364 4.120 -0.000 0.000 0.300 96 V C -1.065 175.078 176.094 0.082 0.000 1.251 96 V CA -0.879 61.515 62.300 0.157 0.000 0.972 96 V CB 1.840 33.766 31.823 0.172 0.000 1.065 96 V HN 0.469 nan 8.190 nan 0.000 0.431 97 N N 4.000 122.717 118.700 0.029 0.000 2.721 97 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 97 N C 0.962 176.401 175.510 -0.117 0.000 1.072 97 N CA 1.971 55.001 53.050 -0.034 0.000 0.710 97 N CB -1.191 37.285 38.487 -0.018 0.000 0.993 97 N HN 1.953 nan 8.380 nan 0.000 0.547 98 G N -1.554 107.154 108.800 -0.153 0.000 2.179 98 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 98 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 98 G C -0.027 174.678 174.900 -0.325 0.000 1.010 98 G CA 0.790 45.658 45.100 -0.387 0.000 0.736 98 G HN 0.484 nan 8.290 nan 0.000 0.513 99 L N -1.945 119.173 121.223 -0.175 0.000 2.301 99 L HA 0.687 5.027 4.340 -0.000 0.000 0.264 99 L C 0.649 177.389 176.870 -0.217 0.000 1.016 99 L CA -1.706 52.886 54.840 -0.414 0.000 0.821 99 L CB 1.305 42.738 42.059 -1.044 0.000 1.346 99 L HN 0.321 nan 8.230 nan 0.000 0.429 100 Y N -0.464 119.935 120.300 0.164 0.000 3.004 100 Y HA -0.149 4.401 4.550 -0.000 0.000 0.160 100 Y C -2.302 173.623 175.900 0.043 0.000 1.739 100 Y CA -0.914 57.240 58.100 0.091 0.000 0.959 100 Y CB -1.832 36.667 38.460 0.065 0.000 1.460 100 Y HN 0.308 nan 8.280 nan 0.000 0.385 101 P HA 0.400 nan 4.420 nan 0.000 0.279 101 P C -0.318 176.891 177.300 -0.152 0.000 1.239 101 P CA -0.082 62.861 63.100 -0.261 0.000 0.789 101 P CB 1.691 33.177 31.700 -0.355 0.000 0.933 102 L N 2.557 123.661 121.223 -0.199 0.000 2.376 102 L HA 0.398 4.737 4.340 -0.000 0.000 0.275 102 L C 0.255 177.014 176.870 -0.185 0.000 0.987 102 L CA -0.358 54.402 54.840 -0.133 0.000 0.828 102 L CB 2.105 44.120 42.059 -0.074 0.000 1.249 102 L HN 0.239 nan 8.230 nan 0.000 0.409 103 T N 3.474 117.913 114.554 -0.191 0.000 2.799 103 T HA 0.403 4.752 4.350 -0.000 0.000 0.286 103 T C -0.321 174.202 174.700 -0.294 0.000 0.973 103 T CA -0.431 61.535 62.100 -0.223 0.000 1.035 103 T CB 1.709 70.453 68.868 -0.207 0.000 0.932 103 T HN 0.208 nan 8.240 nan 0.000 0.469 104 L N 4.661 125.728 121.223 -0.259 0.000 2.360 104 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 104 L C 0.230 176.867 176.870 -0.390 0.000 1.121 104 L CA 0.495 55.157 54.840 -0.297 0.000 0.845 104 L CB -0.078 41.877 42.059 -0.173 0.000 1.143 104 L HN 0.560 nan 8.230 nan 0.000 0.452 105 R N 4.057 124.164 120.500 -0.655 0.000 2.905 105 R HA 0.463 4.803 4.340 -0.000 0.000 0.260 105 R C -1.611 174.457 176.300 -0.387 0.000 1.086 105 R CA -0.857 54.841 56.100 -0.670 0.000 0.978 105 R CB 2.018 31.584 30.300 -1.223 0.000 1.215 105 R HN 0.713 nan 8.270 nan 0.000 0.480 106 W N 1.812 122.976 121.300 -0.227 0.000 2.715 106 W HA 0.309 4.968 4.660 -0.001 0.000 0.331 106 W C -1.415 175.269 176.519 0.275 0.000 1.031 106 W CA -0.354 57.019 57.345 0.046 0.000 1.237 106 W CB 1.721 31.187 29.460 0.010 0.000 1.378 106 W HN 0.612 nan 8.180 nan 0.000 0.454 107 E N 4.325 124.464 120.200 -0.102 0.000 2.133 107 E HA 0.171 4.521 4.350 -0.000 0.000 0.274 107 E C -0.327 175.965 176.600 -0.514 0.000 0.930 107 E CA -0.219 56.124 56.400 -0.095 0.000 0.770 107 E CB 1.350 31.128 29.700 0.130 0.000 1.104 107 E HN 0.453 nan 8.360 nan 0.000 0.403 108 E N 3.272 123.299 120.200 -0.288 0.000 2.392 108 E HA 0.054 4.404 4.350 -0.000 0.000 0.256 108 E C 0.843 177.368 176.600 -0.125 0.000 1.145 108 E CA -0.092 56.201 56.400 -0.179 0.000 0.929 108 E CB 1.067 30.790 29.700 0.039 0.000 0.998 108 E HN 0.585 nan 8.360 nan 0.000 0.442 109 L N 0.893 122.068 121.223 -0.080 0.000 2.168 109 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 109 L C 1.641 178.493 176.870 -0.029 0.000 1.078 109 L CA 0.273 55.077 54.840 -0.061 0.000 0.780 109 L CB -0.539 41.494 42.059 -0.044 0.000 0.939 109 L HN 0.567 nan 8.230 nan 0.000 0.451 110 S N 0.000 115.700 115.700 0.000 0.000 2.498 110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 110 S CA 0.000 58.206 58.200 0.010 0.000 1.107 110 S CB 0.000 63.217 63.200 0.028 0.000 0.593 110 S HN 0.000 nan 8.310 nan 0.000 0.517