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 1xw9_1_B 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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 2.364 122.289 119.914 0.017 0.000 2.352 2 V HA 0.176 4.296 4.120 0.000 0.000 0.253 2 V C -0.941 175.160 176.094 0.012 0.000 1.083 2 V CA -0.128 62.170 62.300 -0.003 0.000 0.993 2 V CB -0.800 30.986 31.823 -0.061 0.000 1.111 2 V HN 0.382 nan 8.190 nan 0.000 0.490 3 Y N 4.199 124.458 120.300 -0.068 0.000 2.377 3 Y HA 0.254 4.805 4.550 0.000 0.000 0.330 3 Y C 0.714 176.567 175.900 -0.078 0.000 1.108 3 Y CA -0.068 57.994 58.100 -0.063 0.000 1.308 3 Y CB 0.729 39.158 38.460 -0.051 0.000 1.216 3 Y HN 0.478 nan 8.280 nan 0.000 0.518 4 Q N 5.865 125.156 119.800 -0.848 0.000 2.377 4 Q HA 0.214 4.554 4.340 0.000 0.000 0.249 4 Q C -0.936 174.585 176.000 -0.799 0.000 1.005 4 Q CA -0.304 55.122 55.803 -0.629 0.000 0.912 4 Q CB 1.028 29.526 28.738 -0.401 0.000 1.223 4 Q HN 0.648 nan 8.270 nan 0.000 0.459 5 V N 4.704 124.388 119.914 -0.383 0.000 2.585 5 V HA -0.089 4.032 4.120 0.000 0.000 0.296 5 V C 1.403 177.427 176.094 -0.117 0.000 1.035 5 V CA 0.412 62.623 62.300 -0.148 0.000 1.084 5 V CB 0.937 32.723 31.823 -0.061 0.000 0.953 5 V HN 0.690 nan 8.190 nan 0.000 0.483 6 K N 2.694 123.072 120.400 -0.037 0.000 2.044 6 K HA 0.017 4.337 4.320 0.000 0.000 0.204 6 K C 0.388 176.986 176.600 -0.003 0.000 1.049 6 K CA 1.381 57.656 56.287 -0.020 0.000 0.945 6 K CB 0.075 32.588 32.500 0.022 0.000 0.724 6 K HN 1.027 nan 8.250 nan 0.000 0.440 7 D N -3.379 117.031 120.400 0.017 0.000 2.970 7 D HA 0.079 4.719 4.640 0.000 0.000 0.344 7 D C 0.136 176.456 176.300 0.034 0.000 1.365 7 D CA -0.714 53.298 54.000 0.022 0.000 0.910 7 D CB 0.278 41.093 40.800 0.025 0.000 1.445 7 D HN -0.168 nan 8.370 nan 0.000 0.532 8 K N -0.594 119.832 120.400 0.044 0.000 2.097 8 K HA 0.011 4.331 4.320 0.000 0.000 0.206 8 K C 1.876 178.508 176.600 0.054 0.000 1.049 8 K CA 1.503 57.826 56.287 0.059 0.000 0.933 8 K CB -0.405 32.134 32.500 0.066 0.000 0.717 8 K HN 0.423 nan 8.250 nan 0.000 0.442 9 A N 0.936 123.783 122.820 0.045 0.000 1.930 9 A HA -0.187 4.133 4.320 0.000 0.000 0.217 9 A C 1.791 179.401 177.584 0.043 0.000 1.175 9 A CA 1.961 54.022 52.037 0.040 0.000 0.627 9 A CB -0.517 18.503 19.000 0.033 0.000 0.815 9 A HN 0.416 nan 8.150 nan 0.000 0.443 10 D N -0.561 119.872 120.400 0.055 0.000 2.097 10 D HA -0.120 4.520 4.640 0.000 0.000 0.197 10 D C 1.805 178.150 176.300 0.076 0.000 0.984 10 D CA 1.164 55.211 54.000 0.078 0.000 0.826 10 D CB -0.220 40.653 40.800 0.122 0.000 0.973 10 D HN 0.223 nan 8.370 nan 0.000 0.460 11 L N 0.926 122.187 121.223 0.063 0.000 1.989 11 L HA -0.061 4.279 4.340 0.000 0.000 0.211 11 L C 0.008 176.906 176.870 0.046 0.000 1.071 11 L CA 1.551 56.418 54.840 0.046 0.000 0.749 11 L CB -0.738 41.337 42.059 0.028 0.000 0.890 11 L HN -0.068 nan 8.230 nan 0.000 0.431 12 D N -0.458 119.974 120.400 0.053 0.000 2.423 12 D HA 0.358 4.998 4.640 0.000 0.000 0.238 12 D C 1.275 177.591 176.300 0.028 0.000 1.142 12 D CA 1.206 55.234 54.000 0.047 0.000 0.884 12 D CB 0.652 41.480 40.800 0.046 0.000 1.199 12 D HN 0.497 nan 8.370 nan 0.000 0.438 13 G N 1.862 110.673 108.800 0.018 0.000 2.417 13 G HA2 -0.405 3.555 3.960 0.000 0.000 0.233 13 G HA3 -0.405 3.555 3.960 0.000 0.000 0.233 13 G C 1.206 176.097 174.900 -0.016 0.000 1.103 13 G CA 0.734 45.835 45.100 0.001 0.000 0.647 13 G HN 0.507 nan 8.290 nan 0.000 0.512 14 Q N 0.462 120.253 119.800 -0.015 0.000 2.096 14 Q HA 0.337 4.677 4.340 0.000 0.000 0.197 14 Q C 2.704 178.695 176.000 -0.016 0.000 0.964 14 Q CA 1.698 57.477 55.803 -0.040 0.000 0.838 14 Q CB -0.329 28.398 28.738 -0.019 0.000 0.906 14 Q HN 0.661 nan 8.270 nan 0.000 0.444 15 L N -0.435 120.794 121.223 0.009 0.000 2.201 15 L HA -0.138 4.202 4.340 0.000 0.000 0.212 15 L C 1.979 178.861 176.870 0.019 0.000 1.105 15 L CA 1.377 56.231 54.840 0.024 0.000 0.775 15 L CB -0.412 41.677 42.059 0.050 0.000 0.913 15 L HN 0.283 nan 8.230 nan 0.000 0.440 16 T N -0.951 113.610 114.554 0.012 0.000 2.809 16 T HA -0.172 4.178 4.350 0.000 0.000 0.260 16 T C 1.921 176.621 174.700 -0.001 0.000 1.039 16 T CA 0.917 63.022 62.100 0.009 0.000 1.141 16 T CB -0.041 68.831 68.868 0.007 0.000 0.869 16 T HN 0.206 nan 8.240 nan 0.000 0.437 17 K N 1.589 121.981 120.400 -0.014 0.000 2.147 17 K HA 0.036 4.356 4.320 0.000 0.000 0.205 17 K C 2.111 178.701 176.600 -0.016 0.000 1.049 17 K CA 1.093 57.367 56.287 -0.022 0.000 0.936 17 K CB -0.328 32.144 32.500 -0.046 0.000 0.722 17 K HN 0.272 nan 8.250 nan 0.000 0.446 18 A N 1.615 124.428 122.820 -0.011 0.000 2.292 18 A HA -0.089 4.231 4.320 0.000 0.000 0.205 18 A C 1.075 178.665 177.584 0.010 0.000 1.243 18 A CA 1.216 53.252 52.037 -0.001 0.000 0.783 18 A CB -0.907 18.097 19.000 0.006 0.000 0.760 18 A HN 0.692 nan 8.150 nan 0.000 0.498 19 S N -1.611 114.094 115.700 0.007 0.000 4.148 19 S HA -0.294 4.176 4.470 0.000 0.000 0.538 19 S C 1.283 175.895 174.600 0.019 0.000 1.133 19 S CA 1.393 59.599 58.200 0.011 0.000 3.548 19 S CB -1.597 61.609 63.200 0.009 0.000 2.157 19 S HN 1.808 nan 8.310 nan 0.000 0.471 20 G N 2.866 111.678 108.800 0.021 0.000 4.547 20 G HA2 0.532 4.492 3.960 0.000 0.000 0.301 20 G HA3 0.532 4.492 3.960 0.000 0.000 0.301 20 G C -0.085 174.834 174.900 0.031 0.000 1.240 20 G CA -0.080 45.036 45.100 0.026 0.000 0.970 20 G HN 0.882 nan 8.290 nan 0.000 0.574 21 K N -0.422 119.999 120.400 0.034 0.000 2.258 21 K HA 0.662 4.983 4.320 0.000 0.000 0.236 21 K C -0.996 175.633 176.600 0.049 0.000 1.008 21 K CA -1.178 55.134 56.287 0.041 0.000 0.869 21 K CB 1.944 34.469 32.500 0.041 0.000 1.171 21 K HN -0.010 nan 8.250 nan 0.000 0.447 22 L N 1.467 122.723 121.223 0.055 0.000 2.410 22 L HA 0.141 4.481 4.340 0.000 0.000 0.273 22 L C -1.039 175.874 176.870 0.071 0.000 1.152 22 L CA 0.043 54.926 54.840 0.071 0.000 0.855 22 L CB 0.925 43.024 42.059 0.066 0.000 1.129 22 L HN 0.414 nan 8.230 nan 0.000 0.463 23 V N 6.165 126.126 119.914 0.079 0.000 2.398 23 V HA 0.424 4.544 4.120 0.000 0.000 0.286 23 V C -0.326 175.774 176.094 0.011 0.000 1.026 23 V CA -0.711 61.613 62.300 0.040 0.000 0.868 23 V CB 1.666 33.506 31.823 0.029 0.000 0.982 23 V HN 0.506 nan 8.190 nan 0.000 0.443 24 V N 6.638 126.518 119.914 -0.055 0.000 2.334 24 V HA 0.422 4.542 4.120 0.000 0.000 0.281 24 V C -0.140 175.825 176.094 -0.215 0.000 1.016 24 V CA -0.435 61.736 62.300 -0.215 0.000 0.832 24 V CB 1.470 33.194 31.823 -0.166 0.000 0.999 24 V HN 0.633 nan 8.190 nan 0.000 0.439 25 L N 4.245 125.299 121.223 -0.281 0.000 2.257 25 L HA 0.457 4.797 4.340 0.000 0.000 0.290 25 L C -0.128 176.563 176.870 -0.298 0.000 1.044 25 L CA -0.361 54.283 54.840 -0.327 0.000 0.810 25 L CB 1.234 43.044 42.059 -0.414 0.000 1.193 25 L HN 0.642 nan 8.230 nan 0.000 0.425 26 D N 3.624 123.855 120.400 -0.283 0.000 2.428 26 D HA 0.234 4.875 4.640 0.000 0.000 0.221 26 D C -0.769 175.334 176.300 -0.327 0.000 1.123 26 D CA -0.206 53.658 54.000 -0.227 0.000 0.869 26 D CB 0.368 41.138 40.800 -0.051 0.000 1.032 26 D HN 0.073 nan 8.370 nan 0.000 0.506 27 F N 4.915 124.673 119.950 -0.319 0.000 2.421 27 F HA 0.344 4.871 4.527 0.000 0.000 0.358 27 F C 0.144 175.842 175.800 -0.170 0.000 1.115 27 F CA -0.521 57.347 58.000 -0.220 0.000 1.160 27 F CB 0.343 39.187 39.000 -0.261 0.000 1.123 27 F HN 0.319 nan 8.300 nan 0.000 0.508 28 F N 1.769 121.608 119.950 -0.185 0.000 2.726 28 F HA 0.955 5.482 4.527 0.000 0.000 0.324 28 F C -1.551 174.055 175.800 -0.322 0.000 1.140 28 F CA -1.346 56.494 58.000 -0.266 0.000 0.964 28 F CB 1.403 40.249 39.000 -0.256 0.000 1.399 28 F HN 0.428 nan 8.300 nan 0.000 0.491 29 A N 0.438 122.616 122.820 -1.070 0.000 2.520 29 A HA 0.480 4.800 4.320 0.000 0.000 0.298 29 A C 0.230 177.288 177.584 -0.876 0.000 1.051 29 A CA -0.103 51.120 52.037 -1.356 0.000 0.690 29 A CB 0.902 18.770 19.000 -1.888 0.000 1.281 29 A HN 1.271 nan 8.150 nan 0.000 0.402 30 T N -1.356 112.845 114.554 -0.587 0.000 3.007 30 T HA -0.100 4.250 4.350 0.000 0.000 0.270 30 T C 0.973 175.630 174.700 -0.071 0.000 1.107 30 T CA 1.682 63.725 62.100 -0.095 0.000 1.118 30 T CB -0.405 68.484 68.868 0.036 0.000 0.889 30 T HN 0.998 nan 8.240 nan 0.000 0.506 31 W N 0.574 121.867 121.300 -0.012 0.000 3.330 31 W HA 0.523 5.183 4.660 0.000 0.000 0.348 31 W C 0.061 176.585 176.519 0.007 0.000 1.205 31 W CA -1.428 55.915 57.345 -0.003 0.000 1.841 31 W CB -1.058 28.387 29.460 -0.024 0.000 1.084 31 W HN 0.251 nan 8.180 nan 0.000 0.665 32 C N 2.987 122.098 119.300 -0.315 0.000 2.239 32 C HA 0.645 5.105 4.460 0.000 0.000 0.325 32 C C 2.017 176.985 174.990 -0.037 0.000 1.231 32 C CA 0.442 59.336 59.018 -0.207 0.000 1.652 32 C CB 0.190 27.627 27.740 -0.505 0.000 2.284 32 C HN 0.490 nan 8.230 nan 0.000 0.499 33 G N 6.498 115.328 108.800 0.050 0.000 2.545 33 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 33 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 33 G C -0.215 174.709 174.900 0.040 0.000 1.218 33 G CA 1.280 46.411 45.100 0.053 0.000 0.787 33 G HN 0.737 nan 8.290 nan 0.000 0.571 34 P HA -0.017 nan 4.420 nan 0.000 0.225 34 P C 1.500 178.834 177.300 0.056 0.000 1.148 34 P CA 0.815 63.950 63.100 0.058 0.000 0.779 34 P CB -0.211 31.532 31.700 0.071 0.000 0.780 35 C N 0.056 119.370 119.300 0.022 0.000 2.475 35 C HA 0.066 4.526 4.460 0.000 0.000 0.279 35 C C 2.643 177.644 174.990 0.020 0.000 1.322 35 C CA 0.665 59.696 59.018 0.022 0.000 1.734 35 C CB -1.139 26.612 27.740 0.018 0.000 2.005 35 C HN 0.275 nan 8.230 nan 0.000 0.495 36 K N 0.450 120.862 120.400 0.020 0.000 2.228 36 K HA 0.085 4.405 4.320 0.000 0.000 0.202 36 K C 1.884 178.488 176.600 0.008 0.000 1.051 36 K CA 1.026 57.315 56.287 0.004 0.000 0.960 36 K CB -0.094 32.418 32.500 0.021 0.000 0.743 36 K HN 0.522 nan 8.250 nan 0.000 0.458 37 M N 0.024 119.641 119.600 0.029 0.000 2.447 37 M HA 0.032 4.513 4.480 0.000 0.000 0.264 37 M C 2.017 178.344 176.300 0.045 0.000 1.095 37 M CA 0.964 56.285 55.300 0.034 0.000 1.125 37 M CB 0.201 32.827 32.600 0.042 0.000 1.389 37 M HN 0.121 nan 8.290 nan 0.000 0.459 38 I N -0.392 120.219 120.570 0.068 0.000 3.783 38 I HA -0.056 4.114 4.170 0.000 0.000 0.310 38 I C 1.660 177.816 176.117 0.066 0.000 1.274 38 I CA 0.324 61.679 61.300 0.093 0.000 1.294 38 I CB 0.200 38.310 38.000 0.183 0.000 1.051 38 I HN 0.117 nan 8.210 nan 0.000 0.435 39 S N 2.261 117.976 115.700 0.025 0.000 2.365 39 S HA -0.137 4.333 4.470 0.000 0.000 0.225 39 S C -0.537 174.050 174.600 -0.022 0.000 1.039 39 S CA 1.643 59.826 58.200 -0.028 0.000 1.033 39 S CB -1.611 61.533 63.200 -0.094 0.000 0.887 39 S HN 0.396 nan 8.310 nan 0.000 0.447 40 P HA -0.149 nan 4.420 nan 0.000 0.215 40 P C 1.415 178.716 177.300 0.002 0.000 1.157 40 P CA 1.303 64.398 63.100 -0.007 0.000 0.874 40 P CB 0.012 31.712 31.700 0.001 0.000 0.790 41 K N -0.684 119.722 120.400 0.011 0.000 2.097 41 K HA -0.126 4.194 4.320 0.000 0.000 0.206 41 K C 1.856 178.460 176.600 0.007 0.000 1.049 41 K CA 1.051 57.346 56.287 0.013 0.000 0.933 41 K CB -1.203 31.306 32.500 0.015 0.000 0.717 41 K HN -0.067 nan 8.250 nan 0.000 0.442 42 L N -0.023 121.199 121.223 -0.002 0.000 1.976 42 L HA -0.125 4.215 4.340 0.000 0.000 0.209 42 L C 2.055 178.925 176.870 -0.001 0.000 1.071 42 L CA 1.472 56.306 54.840 -0.011 0.000 0.746 42 L CB -0.677 41.381 42.059 -0.003 0.000 0.890 42 L HN 0.038 nan 8.230 nan 0.000 0.432 43 V N 0.111 120.019 119.914 -0.010 0.000 2.324 43 V HA -0.368 3.753 4.120 0.000 0.000 0.250 43 V C 2.588 178.691 176.094 0.015 0.000 1.060 43 V CA 2.179 64.475 62.300 -0.007 0.000 1.042 43 V CB -0.869 30.943 31.823 -0.019 0.000 0.650 43 V HN 0.668 nan 8.190 nan 0.000 0.450 44 E N 0.206 120.417 120.200 0.020 0.000 2.051 44 E HA -0.230 4.120 4.350 0.000 0.000 0.192 44 E C 2.236 178.878 176.600 0.070 0.000 0.991 44 E CA 1.652 58.071 56.400 0.033 0.000 0.799 44 E CB -0.199 29.519 29.700 0.030 0.000 0.748 44 E HN 0.604 nan 8.360 nan 0.000 0.449 45 L N 0.688 121.963 121.223 0.087 0.000 2.083 45 L HA -0.146 4.194 4.340 0.000 0.000 0.209 45 L C 2.873 179.864 176.870 0.201 0.000 1.083 45 L CA 1.150 56.092 54.840 0.170 0.000 0.752 45 L CB -0.462 41.648 42.059 0.086 0.000 0.899 45 L HN 0.183 nan 8.230 nan 0.000 0.433 46 S N -0.631 115.133 115.700 0.106 0.000 2.382 46 S HA -0.173 4.298 4.470 0.000 0.000 0.228 46 S C 2.084 176.742 174.600 0.096 0.000 1.027 46 S CA 1.917 60.174 58.200 0.094 0.000 0.991 46 S CB -0.214 63.013 63.200 0.045 0.000 0.823 46 S HN 0.655 nan 8.310 nan 0.000 0.469 47 T N -0.932 113.662 114.554 0.067 0.000 2.851 47 T HA -0.003 4.347 4.350 0.000 0.000 0.262 47 T C 1.896 176.601 174.700 0.008 0.000 1.043 47 T CA 1.128 63.248 62.100 0.032 0.000 1.140 47 T CB -0.624 68.251 68.868 0.012 0.000 0.872 47 T HN 0.468 nan 8.240 nan 0.000 0.446 48 Q N 0.005 119.813 119.800 0.013 0.000 2.181 48 Q HA -0.021 4.320 4.340 0.000 0.000 0.205 48 Q C 0.309 176.095 176.000 -0.356 0.000 0.980 48 Q CA 1.185 56.902 55.803 -0.144 0.000 0.862 48 Q CB -0.117 28.568 28.738 -0.088 0.000 0.905 48 Q HN 0.671 nan 8.270 nan 0.000 0.429 49 F N -0.314 119.637 119.950 0.002 0.000 2.805 49 F HA 0.431 4.958 4.527 0.000 0.000 0.317 49 F C 0.236 176.040 175.800 0.006 0.000 1.146 49 F CA -0.560 57.444 58.000 0.006 0.000 1.265 49 F CB 0.373 39.380 39.000 0.012 0.000 0.992 49 F HN -0.035 nan 8.300 nan 0.000 0.511 50 A N 0.154 123.034 122.820 0.099 0.000 2.483 50 A HA 0.442 4.762 4.320 0.000 0.000 0.238 50 A C 0.660 178.280 177.584 0.059 0.000 1.070 50 A CA 0.621 52.698 52.037 0.068 0.000 0.770 50 A CB 0.186 19.203 19.000 0.029 0.000 1.008 50 A HN 0.563 nan 8.150 nan 0.000 0.497 51 D N -0.672 119.760 120.400 0.053 0.000 2.511 51 D HA -0.185 4.455 4.640 0.000 0.000 0.250 51 D C 0.462 176.797 176.300 0.059 0.000 0.782 51 D CA 1.760 55.786 54.000 0.044 0.000 1.711 51 D CB -1.366 39.455 40.800 0.035 0.000 1.347 51 D HN 0.745 nan 8.370 nan 0.000 0.692 52 N N 0.847 119.604 118.700 0.096 0.000 2.204 52 N HA 0.408 5.148 4.740 0.000 0.000 0.219 52 N C -0.546 175.023 175.510 0.097 0.000 1.151 52 N CA 0.023 53.130 53.050 0.096 0.000 0.867 52 N CB 1.522 40.076 38.487 0.113 0.000 1.043 52 N HN 0.221 nan 8.380 nan 0.000 0.516 53 V N 0.239 120.216 119.914 0.104 0.000 2.808 53 V HA 0.489 4.609 4.120 0.000 0.000 0.308 53 V C -1.150 174.980 176.094 0.061 0.000 1.099 53 V CA -1.095 61.253 62.300 0.081 0.000 0.920 53 V CB 2.530 34.407 31.823 0.089 0.000 1.014 53 V HN -0.084 nan 8.190 nan 0.000 0.425 54 V N 5.751 125.689 119.914 0.039 0.000 2.443 54 V HA 0.652 4.773 4.120 0.000 0.000 0.293 54 V C -0.860 175.240 176.094 0.009 0.000 1.021 54 V CA -0.242 62.072 62.300 0.023 0.000 0.848 54 V CB 1.964 33.794 31.823 0.012 0.000 0.998 54 V HN 0.651 nan 8.190 nan 0.000 0.424 55 V N 8.310 128.229 119.914 0.008 0.000 2.370 55 V HA 0.512 4.633 4.120 0.000 0.000 0.283 55 V C -0.139 175.942 176.094 -0.021 0.000 1.023 55 V CA -0.449 61.840 62.300 -0.018 0.000 0.857 55 V CB 1.382 33.197 31.823 -0.013 0.000 0.985 55 V HN 0.721 nan 8.190 nan 0.000 0.443 56 L N 4.978 126.160 121.223 -0.069 0.000 2.325 56 L HA 0.587 4.927 4.340 0.000 0.000 0.281 56 L C -0.070 176.688 176.870 -0.187 0.000 1.004 56 L CA -0.545 54.245 54.840 -0.084 0.000 0.823 56 L CB 1.809 43.817 42.059 -0.085 0.000 1.236 56 L HN 0.534 nan 8.230 nan 0.000 0.415 57 K N 2.577 122.865 120.400 -0.186 0.000 2.172 57 K HA 0.575 4.895 4.320 0.000 0.000 0.276 57 K C -1.093 175.376 176.600 -0.218 0.000 1.013 57 K CA -0.491 55.664 56.287 -0.220 0.000 0.913 57 K CB 1.992 34.337 32.500 -0.257 0.000 1.055 57 K HN 0.384 nan 8.250 nan 0.000 0.461 58 V N 4.529 124.295 119.914 -0.247 0.000 2.447 58 V HA 0.221 4.341 4.120 0.000 0.000 0.292 58 V C -1.242 174.792 176.094 -0.100 0.000 1.021 58 V CA -0.800 61.328 62.300 -0.287 0.000 0.850 58 V CB 1.425 32.812 31.823 -0.727 0.000 1.005 58 V HN 0.900 nan 8.190 nan 0.000 0.426 59 D N 5.013 125.384 120.400 -0.048 0.000 2.339 59 D HA 0.073 4.713 4.640 0.000 0.000 0.256 59 D C 1.350 177.518 176.300 -0.220 0.000 1.214 59 D CA 0.466 54.262 54.000 -0.339 0.000 0.877 59 D CB 2.032 42.662 40.800 -0.282 0.000 1.111 59 D HN 0.697 nan 8.370 nan 0.000 0.478 60 V N 1.699 121.481 119.914 -0.220 0.000 2.720 60 V HA -0.148 3.972 4.120 0.000 0.000 0.256 60 V C 1.259 177.340 176.094 -0.021 0.000 1.082 60 V CA 1.309 63.584 62.300 -0.041 0.000 1.101 60 V CB -0.184 31.635 31.823 -0.006 0.000 0.693 60 V HN 0.383 nan 8.190 nan 0.000 0.479 61 D N 0.363 120.724 120.400 -0.065 0.000 2.183 61 D HA -0.057 4.584 4.640 0.000 0.000 0.205 61 D C 2.190 178.484 176.300 -0.010 0.000 0.962 61 D CA 1.318 55.322 54.000 0.007 0.000 0.849 61 D CB 0.064 40.888 40.800 0.040 0.000 0.978 61 D HN 0.556 nan 8.370 nan 0.000 0.488 62 E N -0.221 119.954 120.200 -0.042 0.000 2.250 62 E HA 0.025 4.375 4.350 0.000 0.000 0.192 62 E C 0.698 177.291 176.600 -0.012 0.000 0.986 62 E CA 0.258 56.643 56.400 -0.025 0.000 0.849 62 E CB 0.304 29.983 29.700 -0.036 0.000 0.797 62 E HN 0.152 nan 8.360 nan 0.000 0.482 63 C N 2.023 121.317 119.300 -0.011 0.000 3.094 63 C HA 0.313 4.773 4.460 0.000 0.000 0.262 63 C C 1.536 176.557 174.990 0.051 0.000 1.459 63 C CA -0.863 58.164 59.018 0.016 0.000 1.570 63 C CB -0.724 27.016 27.740 0.001 0.000 2.056 63 C HN 0.333 nan 8.230 nan 0.000 0.499 64 E N 1.816 122.041 120.200 0.042 0.000 2.110 64 E HA -0.223 4.127 4.350 0.000 0.000 0.193 64 E C 1.686 178.325 176.600 0.065 0.000 0.988 64 E CA 1.757 58.187 56.400 0.051 0.000 0.804 64 E CB 0.104 29.824 29.700 0.033 0.000 0.745 64 E HN 0.766 nan 8.360 nan 0.000 0.458 65 D N 1.116 121.553 120.400 0.062 0.000 2.149 65 D HA -0.196 4.444 4.640 0.000 0.000 0.198 65 D C 1.914 178.283 176.300 0.115 0.000 0.990 65 D CA 1.006 55.048 54.000 0.070 0.000 0.839 65 D CB -0.520 40.315 40.800 0.058 0.000 0.948 65 D HN 0.286 nan 8.370 nan 0.000 0.460 66 I N 1.002 121.663 120.570 0.151 0.000 2.353 66 I HA -0.158 4.012 4.170 0.000 0.000 0.248 66 I C 2.723 179.048 176.117 0.346 0.000 1.119 66 I CA 0.929 62.386 61.300 0.262 0.000 1.417 66 I CB -0.297 37.827 38.000 0.207 0.000 1.078 66 I HN 0.014 nan 8.210 nan 0.000 0.421 67 A N 0.612 123.576 122.820 0.241 0.000 1.902 67 A HA -0.255 4.065 4.320 0.000 0.000 0.217 67 A C 2.404 179.992 177.584 0.006 0.000 1.181 67 A CA 1.773 53.867 52.037 0.095 0.000 0.623 67 A CB -0.588 18.454 19.000 0.070 0.000 0.818 67 A HN 0.424 nan 8.150 nan 0.000 0.443 68 M N -0.923 118.705 119.600 0.047 0.000 2.132 68 M HA -0.132 4.349 4.480 0.000 0.000 0.263 68 M C 2.107 178.418 176.300 0.019 0.000 1.065 68 M CA 2.026 57.336 55.300 0.017 0.000 1.122 68 M CB -0.183 32.429 32.600 0.021 0.000 1.365 68 M HN 0.614 nan 8.290 nan 0.000 0.411 69 E N -0.478 119.767 120.200 0.075 0.000 2.118 69 E HA -0.226 4.124 4.350 0.000 0.000 0.195 69 E C 0.574 177.123 176.600 -0.085 0.000 0.992 69 E CA 1.346 57.762 56.400 0.027 0.000 0.804 69 E CB 0.006 29.774 29.700 0.112 0.000 0.741 69 E HN 0.632 nan 8.360 nan 0.000 0.458 70 Y N 0.366 120.618 120.300 -0.079 0.000 2.532 70 Y HA 0.158 4.708 4.550 0.000 0.000 0.283 70 Y C 0.372 176.139 175.900 -0.222 0.000 1.181 70 Y CA -0.101 57.908 58.100 -0.152 0.000 1.256 70 Y CB 0.095 38.413 38.460 -0.237 0.000 1.112 70 Y HN -0.008 nan 8.280 nan 0.000 0.521 71 N N 1.314 119.971 118.700 -0.071 0.000 2.705 71 N HA -0.199 4.541 4.740 0.000 0.000 0.255 71 N C -0.842 174.591 175.510 -0.130 0.000 1.008 71 N CA 0.303 53.303 53.050 -0.084 0.000 0.742 71 N CB -0.968 37.481 38.487 -0.062 0.000 0.906 71 N HN 0.140 nan 8.380 nan 0.000 0.541 72 I N 0.462 120.908 120.570 -0.206 0.000 2.519 72 I HA 0.088 4.258 4.170 0.000 0.000 0.287 72 I C 1.665 177.708 176.117 -0.124 0.000 1.047 72 I CA 0.459 61.606 61.300 -0.254 0.000 1.381 72 I CB 1.324 39.070 38.000 -0.423 0.000 1.417 72 I HN 0.451 nan 8.210 nan 0.000 0.540 73 S N 2.042 117.688 115.700 -0.089 0.000 2.761 73 S HA 0.187 4.657 4.470 0.000 0.000 0.273 73 S C 0.551 175.146 174.600 -0.009 0.000 1.073 73 S CA -0.330 57.851 58.200 -0.033 0.000 1.048 73 S CB 0.435 63.623 63.200 -0.021 0.000 0.955 73 S HN 0.466 nan 8.310 nan 0.000 0.500 74 S N 2.649 118.333 115.700 -0.027 0.000 2.593 74 S HA 0.788 5.258 4.470 0.000 0.000 0.297 74 S C -0.796 173.778 174.600 -0.043 0.000 1.112 74 S CA -0.511 57.685 58.200 -0.006 0.000 1.043 74 S CB 1.109 64.317 63.200 0.013 0.000 1.054 74 S HN 0.314 nan 8.310 nan 0.000 0.516 75 M N 4.017 123.600 119.600 -0.029 0.000 2.259 75 M HA 0.434 4.914 4.480 0.000 0.000 0.304 75 M C -2.717 173.540 176.300 -0.072 0.000 1.019 75 M CA -2.444 52.800 55.300 -0.093 0.000 0.922 75 M CB 1.447 33.966 32.600 -0.135 0.000 1.600 75 M HN 0.359 nan 8.290 nan 0.000 0.433 76 P HA 0.424 nan 4.420 nan 0.000 0.284 76 P C -0.884 176.168 177.300 -0.413 0.000 1.258 76 P CA -0.223 62.699 63.100 -0.297 0.000 0.824 76 P CB 1.320 32.780 31.700 -0.400 0.000 1.038 77 T N 2.146 116.423 114.554 -0.462 0.000 2.807 77 T HA 0.526 4.876 4.350 0.000 0.000 0.279 77 T C -0.710 173.629 174.700 -0.602 0.000 0.993 77 T CA -0.012 61.837 62.100 -0.417 0.000 0.970 77 T CB 0.166 68.879 68.868 -0.258 0.000 0.950 77 T HN 0.123 nan 8.240 nan 0.000 0.441 78 F N 2.807 122.529 119.950 -0.380 0.000 2.426 78 F HA 0.544 5.071 4.527 0.000 0.000 0.348 78 F C 0.254 175.731 175.800 -0.538 0.000 1.124 78 F CA -1.134 56.523 58.000 -0.572 0.000 1.008 78 F CB 1.465 39.919 39.000 -0.911 0.000 1.139 78 F HN 0.281 nan 8.300 nan 0.000 0.452 79 V N 1.103 120.839 119.914 -0.297 0.000 2.448 79 V HA 0.631 4.752 4.120 0.000 0.000 0.295 79 V C -1.045 174.872 176.094 -0.295 0.000 1.025 79 V CA -0.916 61.314 62.300 -0.116 0.000 0.859 79 V CB 1.022 32.924 31.823 0.132 0.000 0.988 79 V HN 0.478 nan 8.190 nan 0.000 0.431 80 F N 5.637 125.645 119.950 0.096 0.000 2.404 80 F HA 0.810 5.337 4.527 0.000 0.000 0.354 80 F C -0.222 175.628 175.800 0.084 0.000 1.122 80 F CA -0.785 57.258 58.000 0.071 0.000 1.080 80 F CB 1.525 40.556 39.000 0.052 0.000 1.131 80 F HN 0.341 nan 8.300 nan 0.000 0.471 81 L N 3.436 124.778 121.223 0.199 0.000 2.342 81 L HA 0.616 4.957 4.340 0.000 0.000 0.271 81 L C -0.524 176.422 176.870 0.127 0.000 1.008 81 L CA -0.800 54.137 54.840 0.161 0.000 0.818 81 L CB 2.057 44.206 42.059 0.149 0.000 1.296 81 L HN 0.506 nan 8.230 nan 0.000 0.427 82 K N 2.106 122.568 120.400 0.104 0.000 2.565 82 K HA 0.428 4.748 4.320 0.000 0.000 0.249 82 K C -0.906 175.731 176.600 0.062 0.000 0.958 82 K CA -0.481 55.852 56.287 0.077 0.000 0.806 82 K CB 0.808 33.349 32.500 0.069 0.000 1.194 82 K HN 0.603 nan 8.250 nan 0.000 0.434 83 N N 2.921 121.653 118.700 0.052 0.000 2.756 83 N HA -0.186 4.554 4.740 0.000 0.000 0.248 83 N C 0.480 176.017 175.510 0.045 0.000 1.062 83 N CA 1.505 54.581 53.050 0.042 0.000 0.696 83 N CB -1.401 37.108 38.487 0.035 0.000 0.946 83 N HN 1.118 nan 8.380 nan 0.000 0.548 84 G N -2.946 105.887 108.800 0.055 0.000 2.189 84 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 84 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 84 G C 0.069 175.007 174.900 0.063 0.000 0.975 84 G CA 0.686 45.821 45.100 0.058 0.000 0.644 84 G HN 0.653 nan 8.290 nan 0.000 0.537 85 V N 0.179 120.133 119.914 0.066 0.000 2.769 85 V HA 0.572 4.693 4.120 0.000 0.000 0.312 85 V C 0.559 176.709 176.094 0.093 0.000 1.061 85 V CA -0.988 61.351 62.300 0.065 0.000 0.931 85 V CB 1.952 33.803 31.823 0.047 0.000 1.010 85 V HN 0.404 nan 8.190 nan 0.000 0.433 86 K N 1.716 122.175 120.400 0.097 0.000 2.416 86 K HA 0.242 4.562 4.320 0.000 0.000 0.283 86 K C 0.775 177.447 176.600 0.121 0.000 1.037 86 K CA 0.055 56.423 56.287 0.134 0.000 0.995 86 K CB 1.273 33.852 32.500 0.131 0.000 0.938 86 K HN 0.669 nan 8.250 nan 0.000 0.475 87 V N 0.705 120.711 119.914 0.152 0.000 2.949 87 V HA 0.245 4.365 4.120 0.000 0.000 0.245 87 V C 0.438 176.606 176.094 0.124 0.000 1.086 87 V CA 0.712 63.082 62.300 0.117 0.000 1.097 87 V CB -0.433 31.452 31.823 0.104 0.000 0.762 87 V HN 0.961 nan 8.190 nan 0.000 0.470 88 E N -0.387 119.939 120.200 0.210 0.000 2.411 88 E HA 0.404 4.755 4.350 0.000 0.000 0.279 88 E C -1.719 175.132 176.600 0.417 0.000 1.132 88 E CA -0.324 56.214 56.400 0.230 0.000 0.876 88 E CB 1.432 31.198 29.700 0.110 0.000 1.335 88 E HN 0.538 nan 8.360 nan 0.000 0.436 89 E N 1.583 122.014 120.200 0.385 0.000 2.388 89 E HA 0.519 4.869 4.350 0.000 0.000 0.280 89 E C -1.844 174.996 176.600 0.400 0.000 1.019 89 E CA -0.655 55.973 56.400 0.380 0.000 0.806 89 E CB 1.487 31.312 29.700 0.207 0.000 1.246 89 E HN 0.451 nan 8.360 nan 0.000 0.443 90 F N -0.121 120.015 119.950 0.310 0.000 2.719 90 F HA 0.853 5.380 4.527 0.000 0.000 0.309 90 F C -1.722 174.209 175.800 0.219 0.000 1.138 90 F CA -0.645 57.494 58.000 0.231 0.000 0.943 90 F CB 0.986 40.123 39.000 0.229 0.000 1.304 90 F HN 0.609 nan 8.300 nan 0.000 0.445 91 A N 1.394 124.463 122.820 0.416 0.000 2.299 91 A HA 0.976 5.296 4.320 0.000 0.000 0.332 91 A C 0.230 178.070 177.584 0.427 0.000 1.131 91 A CA -0.634 51.551 52.037 0.247 0.000 0.844 91 A CB 0.666 19.734 19.000 0.114 0.000 1.251 91 A HN 2.653 nan 8.150 nan 0.000 0.486 92 G N -1.442 107.528 108.800 0.284 0.000 2.697 92 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 92 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 92 G C -0.061 175.101 174.900 0.437 0.000 1.179 92 G CA -0.190 45.087 45.100 0.295 0.000 0.765 92 G HN 2.166 nan 8.290 nan 0.000 0.649 93 A N 1.289 124.293 122.820 0.306 0.000 3.004 93 A HA 0.545 4.865 4.320 0.000 0.000 0.286 93 A C 0.635 178.371 177.584 0.253 0.000 1.632 93 A CA 0.022 52.260 52.037 0.334 0.000 1.339 93 A CB -0.218 18.908 19.000 0.210 0.000 1.136 93 A HN 1.015 nan 8.150 nan 0.000 0.577 94 N N 1.959 120.840 118.700 0.302 0.000 2.589 94 N HA 0.406 5.147 4.740 0.000 0.000 0.232 94 N C 0.986 176.546 175.510 0.084 0.000 1.015 94 N CA 0.331 53.449 53.050 0.114 0.000 0.931 94 N CB 1.190 39.651 38.487 -0.043 0.000 1.150 94 N HN 0.382 nan 8.380 nan 0.000 0.512 95 A N 4.304 127.159 122.820 0.057 0.000 1.883 95 A HA -0.176 4.145 4.320 0.000 0.000 0.217 95 A C 2.072 179.652 177.584 -0.006 0.000 1.186 95 A CA 1.410 53.463 52.037 0.026 0.000 0.624 95 A CB -0.342 18.673 19.000 0.026 0.000 0.822 95 A HN 0.706 nan 8.150 nan 0.000 0.444 96 K N -0.673 119.713 120.400 -0.024 0.000 2.057 96 K HA -0.166 4.154 4.320 0.000 0.000 0.207 96 K C 2.383 178.934 176.600 -0.081 0.000 1.049 96 K CA 1.514 57.776 56.287 -0.043 0.000 0.931 96 K CB -0.187 32.286 32.500 -0.045 0.000 0.714 96 K HN 0.455 nan 8.250 nan 0.000 0.440 97 R N 0.564 120.978 120.500 -0.143 0.000 2.075 97 R HA -0.139 4.201 4.340 0.000 0.000 0.232 97 R C 2.387 178.613 176.300 -0.123 0.000 1.126 97 R CA 1.192 57.139 56.100 -0.255 0.000 0.963 97 R CB -0.304 29.645 30.300 -0.585 0.000 0.858 97 R HN 0.195 nan 8.270 nan 0.000 0.435 98 L N 1.655 122.903 121.223 0.042 0.000 1.989 98 L HA -0.207 4.133 4.340 0.000 0.000 0.211 98 L C 2.202 179.070 176.870 -0.004 0.000 1.071 98 L CA 2.266 57.197 54.840 0.153 0.000 0.749 98 L CB -0.701 41.325 42.059 -0.055 0.000 0.890 98 L HN 0.302 nan 8.230 nan 0.000 0.431 99 E N -1.071 119.101 120.200 -0.047 0.000 2.110 99 E HA -0.247 4.103 4.350 0.000 0.000 0.193 99 E C 1.722 178.253 176.600 -0.114 0.000 0.988 99 E CA 1.344 57.700 56.400 -0.074 0.000 0.804 99 E CB -0.075 29.618 29.700 -0.012 0.000 0.745 99 E HN 0.570 nan 8.360 nan 0.000 0.458 100 D N 0.172 120.511 120.400 -0.101 0.000 2.092 100 D HA -0.165 4.475 4.640 0.000 0.000 0.193 100 D C 2.091 178.287 176.300 -0.174 0.000 0.994 100 D CA 1.371 55.301 54.000 -0.118 0.000 0.828 100 D CB -0.372 40.355 40.800 -0.121 0.000 0.963 100 D HN 0.113 nan 8.370 nan 0.000 0.450 101 V N 1.461 121.234 119.914 -0.234 0.000 2.233 101 V HA -0.257 3.863 4.120 0.000 0.000 0.247 101 V C 2.613 178.491 176.094 -0.360 0.000 1.050 101 V CA 1.363 63.422 62.300 -0.402 0.000 1.010 101 V CB -0.536 30.774 31.823 -0.855 0.000 0.637 101 V HN 0.185 nan 8.190 nan 0.000 0.444 102 I N -0.399 119.984 120.570 -0.313 0.000 2.113 102 I HA -0.356 3.814 4.170 0.000 0.000 0.242 102 I C 2.627 178.517 176.117 -0.378 0.000 1.064 102 I CA 2.028 63.126 61.300 -0.337 0.000 1.320 102 I CB -0.544 37.162 38.000 -0.490 0.000 1.028 102 I HN 0.284 nan 8.210 nan 0.000 0.406 103 K N 0.573 120.762 120.400 -0.351 0.000 2.097 103 K HA -0.140 4.180 4.320 0.000 0.000 0.206 103 K C 2.124 178.675 176.600 -0.080 0.000 1.049 103 K CA 1.539 57.731 56.287 -0.158 0.000 0.933 103 K CB -0.223 32.262 32.500 -0.025 0.000 0.717 103 K HN 0.366 nan 8.250 nan 0.000 0.442 104 A N 0.951 123.705 122.820 -0.110 0.000 2.119 104 A HA -0.044 4.276 4.320 0.000 0.000 0.216 104 A C 0.775 178.314 177.584 -0.076 0.000 1.152 104 A CA 1.021 53.009 52.037 -0.081 0.000 0.708 104 A CB -0.086 18.857 19.000 -0.095 0.000 0.805 104 A HN 0.299 nan 8.150 nan 0.000 0.460 105 N N -1.028 117.611 118.700 -0.102 0.000 2.351 105 N HA 0.303 5.043 4.740 0.000 0.000 0.254 105 N C -0.283 175.206 175.510 -0.035 0.000 1.241 105 N CA -0.304 52.707 53.050 -0.066 0.000 0.883 105 N CB 0.670 39.105 38.487 -0.087 0.000 1.202 105 N HN 0.381 nan 8.380 nan 0.000 0.512 106 I N 0.000 120.552 120.570 -0.030 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.305 61.300 0.009 0.000 1.566 106 I CB 0.000 38.034 38.000 0.056 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494