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 1xwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 1.253 121.177 119.914 0.017 0.000 2.432 2 V HA 0.419 4.539 4.120 0.000 0.000 0.275 2 V C -0.885 175.240 176.094 0.053 0.000 1.043 2 V CA -0.424 61.879 62.300 0.006 0.000 0.925 2 V CB 1.090 32.881 31.823 -0.054 0.000 0.985 2 V HN 0.382 nan 8.190 nan 0.000 0.466 3 Y N 3.983 124.236 120.300 -0.078 0.000 2.376 3 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 3 Y C 0.037 175.889 175.900 -0.081 0.000 0.965 3 Y CA -0.665 57.395 58.100 -0.068 0.000 1.078 3 Y CB 1.617 40.046 38.460 -0.052 0.000 1.193 3 Y HN 0.647 nan 8.280 nan 0.000 0.452 4 Q N 6.234 125.585 119.800 -0.748 0.000 2.322 4 Q HA 0.439 4.779 4.340 0.000 0.000 0.256 4 Q C -0.707 174.766 176.000 -0.879 0.000 0.960 4 Q CA -0.905 54.535 55.803 -0.606 0.000 0.934 4 Q CB 0.951 29.494 28.738 -0.325 0.000 1.200 4 Q HN 0.732 nan 8.270 nan 0.000 0.435 5 V N 2.162 121.770 119.914 -0.511 0.000 2.740 5 V HA 0.070 4.190 4.120 0.000 0.000 0.303 5 V C 0.448 176.427 176.094 -0.192 0.000 1.054 5 V CA 0.135 62.264 62.300 -0.285 0.000 1.106 5 V CB 1.042 32.801 31.823 -0.105 0.000 0.957 5 V HN 0.875 nan 8.190 nan 0.000 0.486 6 K N 2.516 122.861 120.400 -0.092 0.000 2.262 6 K HA 0.181 4.501 4.320 0.000 0.000 0.200 6 K C 0.144 176.733 176.600 -0.017 0.000 1.049 6 K CA 0.929 57.187 56.287 -0.048 0.000 0.979 6 K CB 0.029 32.528 32.500 -0.002 0.000 0.773 6 K HN 1.054 nan 8.250 nan 0.000 0.474 7 D N -1.103 119.298 120.400 0.001 0.000 2.769 7 D HA -0.033 4.607 4.640 0.000 0.000 0.309 7 D C 0.050 176.371 176.300 0.035 0.000 1.315 7 D CA -0.605 53.406 54.000 0.018 0.000 0.780 7 D CB 1.118 41.932 40.800 0.023 0.000 1.312 7 D HN -0.178 nan 8.370 nan 0.000 0.437 8 K N 0.223 120.652 120.400 0.048 0.000 2.057 8 K HA -0.071 4.249 4.320 0.000 0.000 0.207 8 K C 2.030 178.667 176.600 0.061 0.000 1.049 8 K CA 2.115 58.441 56.287 0.066 0.000 0.931 8 K CB -0.546 31.997 32.500 0.071 0.000 0.714 8 K HN 0.426 nan 8.250 nan 0.000 0.440 9 A N 1.195 124.045 122.820 0.049 0.000 1.883 9 A HA -0.252 4.068 4.320 0.000 0.000 0.217 9 A C 1.984 179.599 177.584 0.052 0.000 1.186 9 A CA 2.241 54.305 52.037 0.046 0.000 0.624 9 A CB -1.035 17.987 19.000 0.037 0.000 0.822 9 A HN 0.597 nan 8.150 nan 0.000 0.444 10 D N -0.610 119.826 120.400 0.060 0.000 2.123 10 D HA -0.155 4.486 4.640 0.000 0.000 0.196 10 D C 1.787 178.143 176.300 0.094 0.000 0.992 10 D CA 1.420 55.472 54.000 0.086 0.000 0.833 10 D CB -0.264 40.601 40.800 0.109 0.000 0.954 10 D HN 0.278 nan 8.370 nan 0.000 0.455 11 L N 0.676 121.943 121.223 0.073 0.000 1.994 11 L HA -0.140 4.200 4.340 0.000 0.000 0.208 11 L C 1.573 178.482 176.870 0.065 0.000 1.071 11 L CA 1.999 56.876 54.840 0.061 0.000 0.745 11 L CB -0.881 41.206 42.059 0.046 0.000 0.892 11 L HN -0.086 nan 8.230 nan 0.000 0.431 12 D N -0.226 120.215 120.400 0.068 0.000 2.182 12 D HA -0.148 4.492 4.640 0.000 0.000 0.201 12 D C 2.102 178.429 176.300 0.046 0.000 0.986 12 D CA 1.396 55.433 54.000 0.061 0.000 0.847 12 D CB -0.494 40.340 40.800 0.057 0.000 0.942 12 D HN 0.570 nan 8.370 nan 0.000 0.467 13 G N 0.075 108.900 108.800 0.042 0.000 2.402 13 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 13 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 13 G C 1.674 176.584 174.900 0.017 0.000 1.162 13 G CA 0.466 45.582 45.100 0.026 0.000 0.777 13 G HN 0.188 nan 8.290 nan 0.000 0.539 14 Q N -0.021 119.797 119.800 0.029 0.000 2.124 14 Q HA 0.099 4.439 4.340 0.000 0.000 0.202 14 Q C 2.584 178.596 176.000 0.020 0.000 0.977 14 Q CA 0.846 56.660 55.803 0.019 0.000 0.850 14 Q CB -0.329 28.449 28.738 0.067 0.000 0.901 14 Q HN 0.524 nan 8.270 nan 0.000 0.429 15 L N -0.443 120.800 121.223 0.033 0.000 2.017 15 L HA -0.189 4.152 4.340 0.000 0.000 0.208 15 L C 2.418 179.306 176.870 0.030 0.000 1.073 15 L CA 1.812 56.674 54.840 0.038 0.000 0.745 15 L CB -1.150 40.943 42.059 0.057 0.000 0.894 15 L HN 0.405 nan 8.230 nan 0.000 0.432 16 T N -3.148 111.421 114.554 0.026 0.000 2.867 16 T HA -0.168 4.183 4.350 0.000 0.000 0.268 16 T C 1.859 176.565 174.700 0.010 0.000 1.057 16 T CA 0.763 62.875 62.100 0.019 0.000 1.136 16 T CB -0.168 68.710 68.868 0.018 0.000 0.874 16 T HN 0.200 nan 8.240 nan 0.000 0.466 17 K N 1.204 121.605 120.400 0.002 0.000 2.148 17 K HA 0.178 4.498 4.320 0.000 0.000 0.204 17 K C 2.668 179.265 176.600 -0.005 0.000 1.050 17 K CA 1.082 57.363 56.287 -0.009 0.000 0.942 17 K CB -0.406 32.077 32.500 -0.028 0.000 0.724 17 K HN 0.489 nan 8.250 nan 0.000 0.446 18 A N 0.910 123.732 122.820 0.003 0.000 2.066 18 A HA -0.102 4.218 4.320 0.000 0.000 0.218 18 A C 1.367 178.960 177.584 0.014 0.000 1.157 18 A CA 1.478 53.521 52.037 0.009 0.000 0.670 18 A CB -0.251 18.758 19.000 0.016 0.000 0.804 18 A HN 0.323 nan 8.150 nan 0.000 0.453 19 S N -2.878 112.831 115.700 0.015 0.000 4.155 19 S HA -0.267 4.203 4.470 0.000 0.000 0.576 19 S C 1.451 176.064 174.600 0.021 0.000 1.870 19 S CA 2.437 60.647 58.200 0.016 0.000 4.248 19 S CB -1.785 61.422 63.200 0.011 0.000 0.215 19 S HN 1.598 nan 8.310 nan 0.000 0.460 20 G N 2.109 110.920 108.800 0.020 0.000 3.159 20 G HA2 0.349 4.309 3.960 0.000 0.000 0.232 20 G HA3 0.349 4.309 3.960 0.000 0.000 0.232 20 G C 0.142 175.056 174.900 0.024 0.000 1.116 20 G CA 0.095 45.208 45.100 0.022 0.000 0.767 20 G HN 0.624 nan 8.290 nan 0.000 0.547 21 K N 0.206 120.621 120.400 0.025 0.000 2.219 21 K HA 0.281 4.601 4.320 0.000 0.000 0.258 21 K C -0.478 176.144 176.600 0.037 0.000 1.008 21 K CA -0.741 55.563 56.287 0.028 0.000 0.928 21 K CB 1.575 34.092 32.500 0.028 0.000 0.983 21 K HN 0.074 nan 8.250 nan 0.000 0.484 22 L N 2.490 123.737 121.223 0.040 0.000 2.455 22 L HA 0.057 4.397 4.340 0.000 0.000 0.272 22 L C -0.885 176.025 176.870 0.066 0.000 1.174 22 L CA 0.254 55.134 54.840 0.066 0.000 0.869 22 L CB 0.762 42.863 42.059 0.069 0.000 1.130 22 L HN 0.237 nan 8.230 nan 0.000 0.474 23 V N 6.351 126.307 119.914 0.070 0.000 2.398 23 V HA 0.370 4.490 4.120 0.000 0.000 0.286 23 V C -0.253 175.834 176.094 -0.011 0.000 1.026 23 V CA -0.686 61.631 62.300 0.027 0.000 0.868 23 V CB 1.700 33.534 31.823 0.018 0.000 0.982 23 V HN 0.532 nan 8.190 nan 0.000 0.443 24 V N 6.947 126.813 119.914 -0.079 0.000 2.350 24 V HA 0.405 4.525 4.120 0.000 0.000 0.276 24 V C -0.037 175.900 176.094 -0.263 0.000 1.028 24 V CA -0.422 61.715 62.300 -0.272 0.000 0.860 24 V CB 1.362 33.070 31.823 -0.193 0.000 0.990 24 V HN 0.605 nan 8.190 nan 0.000 0.453 25 L N 4.369 125.383 121.223 -0.348 0.000 2.264 25 L HA 0.488 4.828 4.340 0.000 0.000 0.289 25 L C -0.253 176.372 176.870 -0.408 0.000 1.044 25 L CA -0.355 54.239 54.840 -0.411 0.000 0.807 25 L CB 1.363 43.132 42.059 -0.484 0.000 1.192 25 L HN 0.583 nan 8.230 nan 0.000 0.425 26 D N 3.770 123.920 120.400 -0.417 0.000 2.454 26 D HA 0.241 4.881 4.640 0.000 0.000 0.225 26 D C -0.783 175.250 176.300 -0.445 0.000 1.081 26 D CA -0.325 53.435 54.000 -0.400 0.000 0.864 26 D CB 0.418 41.100 40.800 -0.195 0.000 1.040 26 D HN 0.048 nan 8.370 nan 0.000 0.517 27 F N 4.955 124.699 119.950 -0.344 0.000 2.444 27 F HA 0.308 4.835 4.527 0.000 0.000 0.360 27 F C 0.282 175.979 175.800 -0.172 0.000 1.106 27 F CA -0.491 57.375 58.000 -0.223 0.000 1.170 27 F CB 0.179 39.031 39.000 -0.246 0.000 1.113 27 F HN 0.250 nan 8.300 nan 0.000 0.521 28 F N 1.803 121.630 119.950 -0.205 0.000 2.692 28 F HA 0.953 5.480 4.527 -0.000 0.000 0.320 28 F C -1.353 174.253 175.800 -0.323 0.000 1.123 28 F CA -1.285 56.546 58.000 -0.281 0.000 0.961 28 F CB 1.258 40.092 39.000 -0.277 0.000 1.383 28 F HN 0.437 nan 8.300 nan 0.000 0.483 29 A N 0.391 122.637 122.820 -0.956 0.000 2.515 29 A HA 0.537 4.857 4.320 0.000 0.000 0.296 29 A C 0.270 177.317 177.584 -0.896 0.000 1.094 29 A CA -0.162 51.108 52.037 -1.279 0.000 0.718 29 A CB 1.052 19.046 19.000 -1.677 0.000 1.307 29 A HN 1.147 nan 8.150 nan 0.000 0.408 30 T N -1.880 112.280 114.554 -0.657 0.000 3.055 30 T HA -0.071 4.279 4.350 0.000 0.000 0.265 30 T C 1.120 175.766 174.700 -0.091 0.000 1.111 30 T CA 1.437 63.432 62.100 -0.175 0.000 1.118 30 T CB -0.346 68.500 68.868 -0.037 0.000 0.909 30 T HN 0.881 nan 8.240 nan 0.000 0.501 31 W N 0.517 121.804 121.300 -0.022 0.000 3.197 31 W HA 0.450 5.110 4.660 -0.000 0.000 0.274 31 W C 0.403 176.928 176.519 0.010 0.000 1.297 31 W CA -1.288 56.053 57.345 -0.006 0.000 1.662 31 W CB -1.013 28.433 29.460 -0.024 0.000 1.106 31 W HN 0.212 nan 8.180 nan 0.000 0.663 32 C N 3.770 122.888 119.300 -0.305 0.000 2.373 32 C HA 0.592 5.052 4.460 0.000 0.000 0.354 32 C C 2.040 177.017 174.990 -0.023 0.000 1.249 32 C CA 0.585 59.474 59.018 -0.214 0.000 1.784 32 C CB 0.092 27.486 27.740 -0.577 0.000 2.408 32 C HN 0.465 nan 8.230 nan 0.000 0.542 33 G N 6.380 115.223 108.800 0.071 0.000 2.434 33 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 33 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 33 G C -0.612 174.320 174.900 0.052 0.000 1.202 33 G CA 0.857 45.998 45.100 0.068 0.000 0.788 33 G HN 0.634 nan 8.290 nan 0.000 0.539 34 P HA -0.060 nan 4.420 nan 0.000 0.217 34 P C 1.808 179.144 177.300 0.060 0.000 1.148 34 P CA 0.996 64.135 63.100 0.065 0.000 0.828 34 P CB -0.143 31.602 31.700 0.075 0.000 0.783 35 C N -0.490 118.825 119.300 0.025 0.000 2.429 35 C HA -0.094 4.366 4.460 0.000 0.000 0.277 35 C C 2.415 177.419 174.990 0.024 0.000 1.262 35 C CA 0.834 59.864 59.018 0.020 0.000 1.733 35 C CB -1.352 26.396 27.740 0.013 0.000 2.010 35 C HN 0.304 nan 8.230 nan 0.000 0.483 36 K N 0.600 121.014 120.400 0.023 0.000 2.155 36 K HA -0.086 4.234 4.320 0.000 0.000 0.203 36 K C 2.132 178.744 176.600 0.020 0.000 1.052 36 K CA 1.032 57.326 56.287 0.012 0.000 0.948 36 K CB -0.299 32.215 32.500 0.022 0.000 0.728 36 K HN 0.582 nan 8.250 nan 0.000 0.448 37 M N 0.763 120.386 119.600 0.039 0.000 2.132 37 M HA -0.122 4.358 4.480 0.000 0.000 0.263 37 M C 2.102 178.433 176.300 0.050 0.000 1.065 37 M CA 1.417 56.743 55.300 0.044 0.000 1.122 37 M CB -0.035 32.597 32.600 0.054 0.000 1.365 37 M HN 0.050 nan 8.290 nan 0.000 0.411 38 I N 0.175 120.791 120.570 0.077 0.000 3.059 38 I HA -0.079 4.091 4.170 0.000 0.000 0.270 38 I C 2.170 178.327 176.117 0.067 0.000 1.238 38 I CA 0.978 62.338 61.300 0.100 0.000 1.478 38 I CB -0.835 37.289 38.000 0.206 0.000 1.097 38 I HN 0.534 nan 8.210 nan 0.000 0.455 39 S N 1.223 116.938 115.700 0.025 0.000 2.369 39 S HA -0.158 4.312 4.470 0.000 0.000 0.225 39 S C 0.008 174.595 174.600 -0.022 0.000 1.043 39 S CA 2.365 60.548 58.200 -0.028 0.000 1.074 39 S CB -1.465 61.686 63.200 -0.081 0.000 0.962 39 S HN 0.526 nan 8.310 nan 0.000 0.433 40 P HA -0.104 nan 4.420 nan 0.000 0.216 40 P C 1.313 178.608 177.300 -0.008 0.000 1.150 40 P CA 1.204 64.295 63.100 -0.014 0.000 0.837 40 P CB 0.035 31.730 31.700 -0.008 0.000 0.786 41 K N -0.082 120.320 120.400 0.004 0.000 2.097 41 K HA -0.067 4.253 4.320 0.000 0.000 0.205 41 K C 1.970 178.571 176.600 0.002 0.000 1.050 41 K CA 1.118 57.408 56.287 0.005 0.000 0.938 41 K CB -1.279 31.229 32.500 0.014 0.000 0.718 41 K HN 0.028 nan 8.250 nan 0.000 0.442 42 L N 0.175 121.399 121.223 0.003 0.000 1.994 42 L HA -0.166 4.174 4.340 0.000 0.000 0.208 42 L C 2.002 178.872 176.870 0.000 0.000 1.071 42 L CA 1.579 56.419 54.840 0.001 0.000 0.745 42 L CB -0.449 41.627 42.059 0.029 0.000 0.892 42 L HN 0.062 nan 8.230 nan 0.000 0.431 43 V N 0.194 120.098 119.914 -0.016 0.000 2.282 43 V HA -0.342 3.778 4.120 0.000 0.000 0.249 43 V C 2.582 178.667 176.094 -0.016 0.000 1.057 43 V CA 2.165 64.452 62.300 -0.022 0.000 1.032 43 V CB -0.668 31.135 31.823 -0.034 0.000 0.645 43 V HN 0.553 nan 8.190 nan 0.000 0.447 44 E N 0.098 120.287 120.200 -0.018 0.000 2.049 44 E HA -0.253 4.097 4.350 0.000 0.000 0.198 44 E C 2.214 178.793 176.600 -0.035 0.000 1.007 44 E CA 1.866 58.248 56.400 -0.031 0.000 0.809 44 E CB -0.187 29.496 29.700 -0.028 0.000 0.749 44 E HN 0.587 nan 8.360 nan 0.000 0.450 45 L N 0.959 122.188 121.223 0.010 0.000 2.131 45 L HA -0.171 4.169 4.340 0.000 0.000 0.210 45 L C 2.873 179.819 176.870 0.127 0.000 1.092 45 L CA 1.316 56.207 54.840 0.084 0.000 0.759 45 L CB -0.464 41.694 42.059 0.164 0.000 0.903 45 L HN 0.221 nan 8.230 nan 0.000 0.435 46 S N -1.392 114.352 115.700 0.074 0.000 2.368 46 S HA -0.167 4.303 4.470 0.000 0.000 0.224 46 S C 1.944 176.567 174.600 0.038 0.000 1.029 46 S CA 1.572 59.816 58.200 0.073 0.000 0.988 46 S CB -0.655 62.566 63.200 0.035 0.000 0.838 46 S HN 0.364 nan 8.310 nan 0.000 0.462 47 T N 1.836 116.384 114.554 -0.011 0.000 2.777 47 T HA -0.063 4.287 4.350 0.000 0.000 0.266 47 T C 1.955 176.596 174.700 -0.097 0.000 1.040 47 T CA 1.397 63.472 62.100 -0.041 0.000 1.141 47 T CB -0.478 68.360 68.868 -0.051 0.000 0.868 47 T HN 0.525 nan 8.240 nan 0.000 0.444 48 Q N -0.062 119.625 119.800 -0.189 0.000 2.135 48 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 48 Q C 0.230 175.900 176.000 -0.550 0.000 0.981 48 Q CA 1.297 56.834 55.803 -0.442 0.000 0.856 48 Q CB -0.044 28.302 28.738 -0.652 0.000 0.902 48 Q HN 0.568 nan 8.270 nan 0.000 0.425 49 F N -1.219 118.732 119.950 0.002 0.000 2.928 49 F HA 0.389 4.916 4.527 0.000 0.000 0.337 49 F C 0.997 176.801 175.800 0.006 0.000 1.259 49 F CA -0.337 57.667 58.000 0.007 0.000 1.267 49 F CB 0.510 39.519 39.000 0.014 0.000 0.986 49 F HN 0.045 nan 8.300 nan 0.000 0.507 50 A N -0.260 122.623 122.820 0.105 0.000 1.933 50 A HA -0.156 4.164 4.320 0.000 0.000 0.218 50 A C 1.736 179.362 177.584 0.071 0.000 1.175 50 A CA 1.639 53.718 52.037 0.069 0.000 0.628 50 A CB -0.273 18.742 19.000 0.025 0.000 0.814 50 A HN 0.302 nan 8.150 nan 0.000 0.444 51 D N -0.963 119.484 120.400 0.077 0.000 2.324 51 D HA 0.038 4.678 4.640 0.000 0.000 0.235 51 D C 0.431 176.777 176.300 0.076 0.000 1.095 51 D CA 0.548 54.586 54.000 0.064 0.000 0.871 51 D CB -0.024 40.808 40.800 0.053 0.000 0.906 51 D HN 0.535 nan 8.370 nan 0.000 0.522 52 N N -1.230 117.532 118.700 0.102 0.000 2.028 52 N HA 0.056 4.796 4.740 0.000 0.000 0.230 52 N C -0.850 174.695 175.510 0.058 0.000 1.354 52 N CA 0.134 53.229 53.050 0.075 0.000 0.855 52 N CB 1.973 40.506 38.487 0.076 0.000 1.111 52 N HN -0.174 nan 8.380 nan 0.000 0.480 53 V N 1.070 121.035 119.914 0.085 0.000 2.841 53 V HA 0.536 4.656 4.120 0.000 0.000 0.310 53 V C -0.824 175.308 176.094 0.064 0.000 1.090 53 V CA -0.922 61.422 62.300 0.074 0.000 0.930 53 V CB 2.336 34.218 31.823 0.098 0.000 1.014 53 V HN -0.308 nan 8.190 nan 0.000 0.425 54 V N 4.219 124.159 119.914 0.043 0.000 2.384 54 V HA 0.479 4.599 4.120 0.000 0.000 0.287 54 V C -0.261 175.842 176.094 0.015 0.000 1.020 54 V CA -0.620 61.697 62.300 0.028 0.000 0.850 54 V CB 1.856 33.690 31.823 0.018 0.000 0.987 54 V HN 0.626 nan 8.190 nan 0.000 0.436 55 V N 6.655 126.576 119.914 0.012 0.000 2.370 55 V HA 0.466 4.586 4.120 0.000 0.000 0.279 55 V C -0.372 175.704 176.094 -0.030 0.000 1.029 55 V CA -0.470 61.819 62.300 -0.019 0.000 0.870 55 V CB 1.324 33.142 31.823 -0.009 0.000 0.984 55 V HN 0.562 nan 8.190 nan 0.000 0.451 56 L N 5.529 126.701 121.223 -0.085 0.000 2.329 56 L HA 0.553 4.893 4.340 0.000 0.000 0.279 56 L C 0.104 176.837 176.870 -0.228 0.000 1.014 56 L CA -0.238 54.534 54.840 -0.113 0.000 0.814 56 L CB 1.564 43.553 42.059 -0.117 0.000 1.257 56 L HN 0.485 nan 8.230 nan 0.000 0.424 57 K N 1.764 122.020 120.400 -0.241 0.000 2.159 57 K HA 0.718 5.038 4.320 0.000 0.000 0.266 57 K C -1.288 175.170 176.600 -0.237 0.000 0.975 57 K CA -0.642 55.483 56.287 -0.270 0.000 0.865 57 K CB 1.881 34.189 32.500 -0.321 0.000 1.087 57 K HN 0.303 nan 8.250 nan 0.000 0.446 58 V N 3.209 122.974 119.914 -0.247 0.000 2.325 58 V HA 0.045 4.165 4.120 0.000 0.000 0.280 58 V C -0.409 175.637 176.094 -0.080 0.000 1.016 58 V CA -0.990 61.149 62.300 -0.269 0.000 0.818 58 V CB 1.206 32.616 31.823 -0.689 0.000 1.019 58 V HN 0.732 nan 8.190 nan 0.000 0.434 59 D N 3.532 123.886 120.400 -0.076 0.000 2.363 59 D HA 0.037 4.677 4.640 0.000 0.000 0.263 59 D C 1.368 177.514 176.300 -0.256 0.000 1.258 59 D CA 0.209 53.950 54.000 -0.431 0.000 0.907 59 D CB 1.952 42.550 40.800 -0.338 0.000 1.107 59 D HN 0.470 nan 8.370 nan 0.000 0.495 60 V N 1.952 121.711 119.914 -0.259 0.000 2.490 60 V HA -0.202 3.918 4.120 0.000 0.000 0.250 60 V C 1.406 177.472 176.094 -0.046 0.000 1.061 60 V CA 1.416 63.677 62.300 -0.065 0.000 1.064 60 V CB -0.244 31.561 31.823 -0.031 0.000 0.670 60 V HN 0.328 nan 8.190 nan 0.000 0.461 61 D N 0.539 120.886 120.400 -0.089 0.000 2.178 61 D HA -0.103 4.537 4.640 0.000 0.000 0.202 61 D C 2.260 178.543 176.300 -0.029 0.000 0.974 61 D CA 1.757 55.746 54.000 -0.017 0.000 0.841 61 D CB -0.060 40.751 40.800 0.017 0.000 0.953 61 D HN 0.709 nan 8.370 nan 0.000 0.478 62 E N -0.582 119.580 120.200 -0.065 0.000 2.122 62 E HA 0.011 4.361 4.350 0.000 0.000 0.190 62 E C 0.504 177.091 176.600 -0.021 0.000 0.977 62 E CA 0.471 56.845 56.400 -0.043 0.000 0.820 62 E CB 0.336 30.001 29.700 -0.059 0.000 0.770 62 E HN 0.137 nan 8.360 nan 0.000 0.462 63 C N 2.170 121.459 119.300 -0.017 0.000 2.842 63 C HA 0.261 4.721 4.460 0.000 0.000 0.311 63 C C 1.206 176.224 174.990 0.045 0.000 1.312 63 C CA -0.801 58.226 59.018 0.015 0.000 1.651 63 C CB -0.770 26.978 27.740 0.014 0.000 1.826 63 C HN 0.357 nan 8.230 nan 0.000 0.491 64 E N 0.747 120.967 120.200 0.033 0.000 2.204 64 E HA -0.193 4.157 4.350 0.000 0.000 0.195 64 E C 0.973 177.603 176.600 0.050 0.000 0.990 64 E CA 1.276 57.699 56.400 0.038 0.000 0.821 64 E CB 0.185 29.900 29.700 0.024 0.000 0.750 64 E HN 0.650 nan 8.360 nan 0.000 0.477 65 D N 0.142 120.573 120.400 0.052 0.000 2.144 65 D HA -0.123 4.517 4.640 0.000 0.000 0.199 65 D C 1.909 178.269 176.300 0.099 0.000 0.984 65 D CA 0.819 54.855 54.000 0.059 0.000 0.834 65 D CB -0.023 40.808 40.800 0.051 0.000 0.955 65 D HN 0.046 nan 8.370 nan 0.000 0.465 66 I N 0.401 121.058 120.570 0.144 0.000 2.277 66 I HA -0.053 4.117 4.170 0.000 0.000 0.243 66 I C 2.637 178.936 176.117 0.303 0.000 1.094 66 I CA 0.780 62.240 61.300 0.267 0.000 1.393 66 I CB -1.473 36.686 38.000 0.264 0.000 1.078 66 I HN 0.179 nan 8.210 nan 0.000 0.417 67 A N -0.046 122.896 122.820 0.204 0.000 1.917 67 A HA -0.306 4.014 4.320 0.000 0.000 0.219 67 A C 2.362 179.935 177.584 -0.018 0.000 1.182 67 A CA 2.383 54.447 52.037 0.044 0.000 0.633 67 A CB -0.718 18.312 19.000 0.049 0.000 0.819 67 A HN 0.550 nan 8.150 nan 0.000 0.448 68 M N -1.282 118.332 119.600 0.023 0.000 2.132 68 M HA -0.156 4.324 4.480 0.000 0.000 0.263 68 M C 2.203 178.492 176.300 -0.019 0.000 1.065 68 M CA 1.928 57.226 55.300 -0.004 0.000 1.122 68 M CB -0.211 32.392 32.600 0.005 0.000 1.365 68 M HN 0.678 nan 8.290 nan 0.000 0.411 69 E N -0.365 119.843 120.200 0.014 0.000 2.085 69 E HA -0.231 4.119 4.350 0.000 0.000 0.194 69 E C 1.025 177.495 176.600 -0.218 0.000 0.994 69 E CA 1.478 57.835 56.400 -0.072 0.000 0.801 69 E CB -0.013 29.676 29.700 -0.019 0.000 0.743 69 E HN 0.574 nan 8.360 nan 0.000 0.453 70 Y N 0.786 121.000 120.300 -0.144 0.000 2.466 70 Y HA 0.177 4.727 4.550 -0.000 0.000 0.272 70 Y C 0.167 175.907 175.900 -0.267 0.000 1.169 70 Y CA 0.211 58.165 58.100 -0.244 0.000 1.285 70 Y CB 0.220 38.386 38.460 -0.490 0.000 1.078 70 Y HN 0.042 nan 8.280 nan 0.000 0.523 71 N N -0.218 118.418 118.700 -0.107 0.000 2.727 71 N HA -0.183 4.557 4.740 0.000 0.000 0.249 71 N C -0.578 174.862 175.510 -0.116 0.000 1.048 71 N CA 0.700 53.694 53.050 -0.094 0.000 0.714 71 N CB -1.762 36.682 38.487 -0.072 0.000 0.959 71 N HN 0.028 nan 8.380 nan 0.000 0.544 72 I N 0.776 121.236 120.570 -0.185 0.000 2.683 72 I HA 0.019 4.189 4.170 0.000 0.000 0.286 72 I C 1.805 177.870 176.117 -0.087 0.000 1.175 72 I CA 0.615 61.797 61.300 -0.196 0.000 1.429 72 I CB 1.001 38.831 38.000 -0.283 0.000 1.371 72 I HN 0.511 nan 8.210 nan 0.000 0.569 73 S N 1.898 117.564 115.700 -0.056 0.000 3.056 73 S HA 0.180 4.650 4.470 0.000 0.000 0.255 73 S C 0.663 175.269 174.600 0.011 0.000 1.079 73 S CA 0.005 58.198 58.200 -0.012 0.000 0.810 73 S CB 0.092 63.288 63.200 -0.005 0.000 0.810 73 S HN 0.617 nan 8.310 nan 0.000 0.477 74 S N 2.555 118.254 115.700 -0.001 0.000 2.687 74 S HA 0.790 5.260 4.470 0.000 0.000 0.283 74 S C -0.521 174.067 174.600 -0.021 0.000 1.170 74 S CA -0.628 57.581 58.200 0.016 0.000 1.008 74 S CB 0.926 64.145 63.200 0.031 0.000 1.026 74 S HN 0.401 nan 8.310 nan 0.000 0.541 75 M N 2.479 122.070 119.600 -0.014 0.000 2.324 75 M HA 0.400 4.880 4.480 0.000 0.000 0.288 75 M C -2.987 173.279 176.300 -0.057 0.000 1.097 75 M CA -1.890 53.363 55.300 -0.078 0.000 0.928 75 M CB 1.940 34.470 32.600 -0.118 0.000 1.648 75 M HN 0.369 nan 8.290 nan 0.000 0.460 76 P HA 0.338 nan 4.420 nan 0.000 0.281 76 P C -0.779 176.267 177.300 -0.423 0.000 1.249 76 P CA -0.124 62.789 63.100 -0.313 0.000 0.810 76 P CB 0.897 32.317 31.700 -0.467 0.000 1.008 77 T N 2.518 116.798 114.554 -0.457 0.000 2.779 77 T HA 0.483 4.833 4.350 0.000 0.000 0.280 77 T C -0.520 173.805 174.700 -0.625 0.000 0.987 77 T CA -0.010 61.845 62.100 -0.408 0.000 0.966 77 T CB 0.015 68.766 68.868 -0.195 0.000 0.933 77 T HN 0.109 nan 8.240 nan 0.000 0.442 78 F N 2.464 122.188 119.950 -0.377 0.000 2.388 78 F HA 0.541 5.068 4.527 -0.000 0.000 0.358 78 F C 0.097 175.687 175.800 -0.350 0.000 1.122 78 F CA -0.950 56.758 58.000 -0.486 0.000 1.056 78 F CB 1.104 39.701 39.000 -0.673 0.000 1.155 78 F HN 0.171 nan 8.300 nan 0.000 0.461 79 V N 4.397 124.182 119.914 -0.215 0.000 2.513 79 V HA 0.438 4.558 4.120 0.000 0.000 0.299 79 V C -0.750 175.192 176.094 -0.253 0.000 1.035 79 V CA -0.942 61.344 62.300 -0.023 0.000 0.889 79 V CB 1.663 33.569 31.823 0.138 0.000 0.988 79 V HN 0.420 nan 8.190 nan 0.000 0.440 80 F N 4.932 124.962 119.950 0.134 0.000 2.445 80 F HA 0.644 5.171 4.527 0.001 0.000 0.348 80 F C -0.144 175.717 175.800 0.101 0.000 1.125 80 F CA -0.513 57.549 58.000 0.105 0.000 0.983 80 F CB 1.312 40.374 39.000 0.103 0.000 1.198 80 F HN 0.145 nan 8.300 nan 0.000 0.436 81 L N 3.629 124.972 121.223 0.200 0.000 2.329 81 L HA 0.629 4.969 4.340 0.000 0.000 0.279 81 L C -0.513 176.432 176.870 0.125 0.000 1.014 81 L CA -0.889 54.045 54.840 0.158 0.000 0.814 81 L CB 2.340 44.478 42.059 0.133 0.000 1.257 81 L HN 0.513 nan 8.230 nan 0.000 0.424 82 K N 2.446 122.909 120.400 0.105 0.000 2.601 82 K HA 0.231 4.551 4.320 0.000 0.000 0.249 82 K C -0.351 176.286 176.600 0.062 0.000 0.966 82 K CA -0.585 55.747 56.287 0.076 0.000 0.827 82 K CB 0.932 33.474 32.500 0.069 0.000 1.178 82 K HN 0.555 nan 8.250 nan 0.000 0.437 83 N N 3.127 121.859 118.700 0.052 0.000 2.714 83 N HA -0.234 4.506 4.740 0.000 0.000 0.252 83 N C 0.514 176.053 175.510 0.049 0.000 1.014 83 N CA 1.875 54.951 53.050 0.044 0.000 0.735 83 N CB -1.009 37.499 38.487 0.034 0.000 0.924 83 N HN 1.052 nan 8.380 nan 0.000 0.540 84 G N -2.916 105.921 108.800 0.061 0.000 2.205 84 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 84 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 84 G C 0.092 175.034 174.900 0.070 0.000 0.980 84 G CA 0.319 45.458 45.100 0.066 0.000 0.632 84 G HN 0.751 nan 8.290 nan 0.000 0.533 85 V N 1.719 121.675 119.914 0.069 0.000 2.432 85 V HA 0.336 4.456 4.120 0.000 0.000 0.271 85 V C 1.000 177.156 176.094 0.102 0.000 1.046 85 V CA -0.403 61.940 62.300 0.071 0.000 0.945 85 V CB 1.615 33.472 31.823 0.057 0.000 0.992 85 V HN 0.314 nan 8.190 nan 0.000 0.471 86 K N 4.104 124.571 120.400 0.113 0.000 2.166 86 K HA 0.167 4.487 4.320 0.000 0.000 0.273 86 K C 0.707 177.392 176.600 0.142 0.000 1.095 86 K CA -0.185 56.195 56.287 0.155 0.000 0.985 86 K CB 0.547 33.141 32.500 0.157 0.000 1.172 86 K HN 0.622 nan 8.250 nan 0.000 0.401 87 V N 2.675 122.683 119.914 0.157 0.000 2.407 87 V HA -0.050 4.070 4.120 0.000 0.000 0.245 87 V C 0.804 176.967 176.094 0.115 0.000 1.041 87 V CA 1.292 63.662 62.300 0.116 0.000 1.040 87 V CB -0.184 31.698 31.823 0.099 0.000 0.671 87 V HN 0.688 nan 8.190 nan 0.000 0.455 88 E N -0.835 119.479 120.200 0.191 0.000 2.446 88 E HA 0.623 4.973 4.350 0.000 0.000 0.276 88 E C -0.966 175.865 176.600 0.384 0.000 0.969 88 E CA -0.527 55.982 56.400 0.181 0.000 0.800 88 E CB 3.156 32.830 29.700 -0.043 0.000 1.341 88 E HN 0.328 nan 8.360 nan 0.000 0.460 89 E N 1.309 121.727 120.200 0.364 0.000 2.381 89 E HA 0.397 4.747 4.350 0.000 0.000 0.286 89 E C -1.867 174.993 176.600 0.432 0.000 0.960 89 E CA -0.429 56.217 56.400 0.409 0.000 0.793 89 E CB 1.209 31.062 29.700 0.255 0.000 1.225 89 E HN 0.420 nan 8.360 nan 0.000 0.420 90 F N 1.380 121.525 119.950 0.326 0.000 2.711 90 F HA 0.921 5.449 4.527 0.001 0.000 0.313 90 F C -1.742 174.217 175.800 0.265 0.000 1.141 90 F CA -0.648 57.498 58.000 0.243 0.000 0.941 90 F CB 1.038 40.167 39.000 0.216 0.000 1.349 90 F HN 0.485 nan 8.300 nan 0.000 0.464 91 A N 0.893 123.893 122.820 0.301 0.000 2.423 91 A HA 0.977 5.298 4.320 0.000 0.000 0.304 91 A C -0.035 177.753 177.584 0.340 0.000 1.104 91 A CA -0.658 51.459 52.037 0.132 0.000 0.757 91 A CB 0.901 19.945 19.000 0.073 0.000 1.313 91 A HN 2.691 nan 8.150 nan 0.000 0.423 92 G N -1.389 107.547 108.800 0.226 0.000 2.629 92 G HA2 0.465 4.425 3.960 0.000 0.000 0.686 92 G HA3 0.465 4.425 3.960 0.000 0.000 0.686 92 G C 0.050 175.197 174.900 0.412 0.000 1.232 92 G CA -0.215 45.053 45.100 0.280 0.000 0.803 92 G HN 2.204 nan 8.290 nan 0.000 0.638 93 A N 0.771 123.772 122.820 0.301 0.000 3.118 93 A HA 0.509 4.829 4.320 0.000 0.000 0.256 93 A C 0.708 178.444 177.584 0.253 0.000 1.667 93 A CA 0.156 52.377 52.037 0.306 0.000 1.338 93 A CB -0.371 18.743 19.000 0.190 0.000 1.127 93 A HN 0.948 nan 8.150 nan 0.000 0.634 94 N N 1.430 120.326 118.700 0.326 0.000 2.645 94 N HA 0.359 5.099 4.740 0.000 0.000 0.233 94 N C 1.105 176.679 175.510 0.106 0.000 1.058 94 N CA 0.423 53.578 53.050 0.174 0.000 0.942 94 N CB 0.910 39.466 38.487 0.116 0.000 1.210 94 N HN 0.357 nan 8.380 nan 0.000 0.512 95 A N 4.370 127.232 122.820 0.069 0.000 1.927 95 A HA -0.184 4.136 4.320 0.000 0.000 0.220 95 A C 2.120 179.699 177.584 -0.008 0.000 1.185 95 A CA 1.320 53.374 52.037 0.028 0.000 0.639 95 A CB -0.188 18.828 19.000 0.027 0.000 0.820 95 A HN 0.586 nan 8.150 nan 0.000 0.451 96 K N -1.004 119.380 120.400 -0.028 0.000 2.025 96 K HA -0.128 4.192 4.320 0.000 0.000 0.207 96 K C 2.273 178.804 176.600 -0.116 0.000 1.049 96 K CA 1.526 57.779 56.287 -0.056 0.000 0.933 96 K CB -0.279 32.189 32.500 -0.054 0.000 0.714 96 K HN 0.431 nan 8.250 nan 0.000 0.438 97 R N 1.398 121.775 120.500 -0.204 0.000 2.091 97 R HA -0.134 4.206 4.340 0.000 0.000 0.238 97 R C 2.290 178.388 176.300 -0.336 0.000 1.136 97 R CA 1.006 56.847 56.100 -0.432 0.000 0.959 97 R CB -0.613 29.170 30.300 -0.862 0.000 0.856 97 R HN 0.097 nan 8.270 nan 0.000 0.437 98 L N 0.959 122.135 121.223 -0.079 0.000 2.017 98 L HA -0.137 4.203 4.340 0.000 0.000 0.208 98 L C 2.110 178.999 176.870 0.031 0.000 1.073 98 L CA 2.290 57.198 54.840 0.112 0.000 0.745 98 L CB -0.766 41.241 42.059 -0.087 0.000 0.894 98 L HN 0.410 nan 8.230 nan 0.000 0.432 99 E N -0.942 119.253 120.200 -0.009 0.000 2.047 99 E HA -0.232 4.118 4.350 0.000 0.000 0.191 99 E C 1.742 178.319 176.600 -0.039 0.000 0.987 99 E CA 1.394 57.804 56.400 0.016 0.000 0.799 99 E CB -0.057 29.663 29.700 0.033 0.000 0.752 99 E HN 0.531 nan 8.360 nan 0.000 0.449 100 D N 0.122 120.472 120.400 -0.084 0.000 2.104 100 D HA -0.160 4.480 4.640 0.000 0.000 0.194 100 D C 2.049 178.249 176.300 -0.167 0.000 0.994 100 D CA 1.217 55.147 54.000 -0.117 0.000 0.830 100 D CB -0.314 40.405 40.800 -0.136 0.000 0.959 100 D HN 0.110 nan 8.370 nan 0.000 0.452 101 V N 0.721 120.501 119.914 -0.223 0.000 2.407 101 V HA -0.222 3.898 4.120 0.000 0.000 0.248 101 V C 2.706 178.585 176.094 -0.358 0.000 1.055 101 V CA 0.930 63.010 62.300 -0.367 0.000 1.049 101 V CB -0.452 31.021 31.823 -0.584 0.000 0.662 101 V HN 0.143 nan 8.190 nan 0.000 0.455 102 I N -0.440 120.012 120.570 -0.198 0.000 2.142 102 I HA -0.224 3.946 4.170 0.000 0.000 0.240 102 I C 2.437 178.399 176.117 -0.258 0.000 1.078 102 I CA 1.510 62.731 61.300 -0.132 0.000 1.343 102 I CB -1.152 36.813 38.000 -0.058 0.000 1.046 102 I HN 0.431 nan 8.210 nan 0.000 0.405 103 K N 0.601 120.844 120.400 -0.261 0.000 2.147 103 K HA -0.077 4.243 4.320 0.000 0.000 0.205 103 K C 2.222 178.715 176.600 -0.178 0.000 1.049 103 K CA 1.388 57.520 56.287 -0.257 0.000 0.936 103 K CB -0.388 32.025 32.500 -0.145 0.000 0.722 103 K HN 0.505 nan 8.250 nan 0.000 0.446 104 A N 0.986 123.709 122.820 -0.161 0.000 2.119 104 A HA -0.085 4.235 4.320 0.000 0.000 0.217 104 A C 1.056 178.570 177.584 -0.117 0.000 1.153 104 A CA 1.207 53.166 52.037 -0.130 0.000 0.692 104 A CB -0.210 18.707 19.000 -0.138 0.000 0.799 104 A HN 0.297 nan 8.150 nan 0.000 0.458 105 N N -1.051 117.569 118.700 -0.133 0.000 2.273 105 N HA 0.273 5.013 4.740 0.000 0.000 0.231 105 N C -0.255 175.208 175.510 -0.078 0.000 1.134 105 N CA 0.433 53.431 53.050 -0.086 0.000 0.856 105 N CB 0.793 39.242 38.487 -0.063 0.000 1.068 105 N HN 0.481 nan 8.380 nan 0.000 0.510 106 I N 0.000 120.503 120.570 -0.112 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 106 I CB 0.000 37.892 38.000 -0.180 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494