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_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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 1.805 121.725 119.914 0.011 0.000 2.479 2 V HA 0.097 4.217 4.120 0.000 0.000 0.281 2 V C -0.580 175.522 176.094 0.013 0.000 1.031 2 V CA 0.055 62.353 62.300 -0.002 0.000 1.038 2 V CB 0.070 31.862 31.823 -0.053 0.000 0.981 2 V HN 0.305 nan 8.190 nan 0.000 0.478 3 Y N 4.660 124.907 120.300 -0.088 0.000 2.335 3 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 3 Y C 0.332 176.161 175.900 -0.117 0.000 0.987 3 Y CA -0.518 57.529 58.100 -0.089 0.000 1.140 3 Y CB 1.172 39.589 38.460 -0.072 0.000 1.173 3 Y HN 0.696 nan 8.280 nan 0.000 0.486 4 Q N 6.207 125.676 119.800 -0.552 0.000 2.307 4 Q HA 0.437 4.777 4.340 0.000 0.000 0.259 4 Q C -0.719 174.977 176.000 -0.506 0.000 0.998 4 Q CA -0.826 54.721 55.803 -0.427 0.000 0.923 4 Q CB 0.766 29.291 28.738 -0.354 0.000 1.196 4 Q HN 0.727 nan 8.270 nan 0.000 0.416 5 V N 2.072 121.895 119.914 -0.152 0.000 2.715 5 V HA 0.143 4.263 4.120 0.000 0.000 0.299 5 V C 0.419 176.485 176.094 -0.046 0.000 1.054 5 V CA 0.012 62.328 62.300 0.027 0.000 1.077 5 V CB 1.317 33.182 31.823 0.071 0.000 0.972 5 V HN 0.892 nan 8.190 nan 0.000 0.484 6 K N 2.146 122.549 120.400 0.005 0.000 2.202 6 K HA 0.155 4.475 4.320 0.000 0.000 0.201 6 K C 0.299 176.908 176.600 0.014 0.000 1.051 6 K CA 1.075 57.355 56.287 -0.013 0.000 0.977 6 K CB 0.095 32.595 32.500 0.001 0.000 0.792 6 K HN 1.046 nan 8.250 nan 0.000 0.469 7 D N -1.216 119.207 120.400 0.038 0.000 3.103 7 D HA 0.003 4.643 4.640 0.000 0.000 0.337 7 D C 0.446 176.783 176.300 0.061 0.000 1.356 7 D CA -0.472 53.555 54.000 0.046 0.000 0.951 7 D CB 0.864 41.687 40.800 0.039 0.000 1.438 7 D HN -0.264 nan 8.370 nan 0.000 0.562 8 K N 0.477 120.917 120.400 0.066 0.000 2.025 8 K HA 0.091 4.411 4.320 0.000 0.000 0.207 8 K C 1.982 178.621 176.600 0.066 0.000 1.049 8 K CA 2.462 58.797 56.287 0.079 0.000 0.933 8 K CB -1.012 31.532 32.500 0.075 0.000 0.714 8 K HN 0.441 nan 8.250 nan 0.000 0.438 9 A N 0.946 123.797 122.820 0.051 0.000 1.933 9 A HA -0.197 4.123 4.320 0.000 0.000 0.218 9 A C 2.086 179.694 177.584 0.040 0.000 1.175 9 A CA 2.095 54.156 52.037 0.040 0.000 0.628 9 A CB -0.946 18.074 19.000 0.032 0.000 0.814 9 A HN 0.570 nan 8.150 nan 0.000 0.444 10 D N -0.210 120.222 120.400 0.052 0.000 2.084 10 D HA -0.155 4.485 4.640 0.000 0.000 0.194 10 D C 1.857 178.187 176.300 0.049 0.000 0.990 10 D CA 1.555 55.594 54.000 0.066 0.000 0.826 10 D CB -0.335 40.535 40.800 0.117 0.000 0.971 10 D HN 0.273 nan 8.370 nan 0.000 0.453 11 L N 0.895 122.152 121.223 0.058 0.000 2.046 11 L HA -0.143 4.197 4.340 0.000 0.000 0.208 11 L C 1.640 178.528 176.870 0.030 0.000 1.077 11 L CA 1.912 56.776 54.840 0.038 0.000 0.747 11 L CB -0.809 41.278 42.059 0.048 0.000 0.896 11 L HN -0.122 nan 8.230 nan 0.000 0.432 12 D N -0.262 120.166 120.400 0.045 0.000 2.116 12 D HA -0.165 4.475 4.640 0.000 0.000 0.193 12 D C 2.081 178.388 176.300 0.012 0.000 0.998 12 D CA 1.680 55.703 54.000 0.039 0.000 0.836 12 D CB -0.557 40.266 40.800 0.039 0.000 0.951 12 D HN 0.519 nan 8.370 nan 0.000 0.449 13 G N -0.571 108.227 108.800 -0.003 0.000 2.551 13 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 13 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 13 G C 1.577 176.442 174.900 -0.058 0.000 1.137 13 G CA 0.208 45.294 45.100 -0.024 0.000 0.798 13 G HN 0.162 nan 8.290 nan 0.000 0.536 14 Q N -0.040 119.711 119.800 -0.081 0.000 2.172 14 Q HA 0.175 4.515 4.340 0.000 0.000 0.200 14 Q C 2.390 178.334 176.000 -0.093 0.000 0.964 14 Q CA 0.764 56.479 55.803 -0.147 0.000 0.855 14 Q CB -0.248 28.368 28.738 -0.204 0.000 0.918 14 Q HN 0.484 nan 8.270 nan 0.000 0.444 15 L N -0.448 120.749 121.223 -0.044 0.000 2.072 15 L HA -0.130 4.210 4.340 0.000 0.000 0.205 15 L C 2.403 179.264 176.870 -0.014 0.000 1.079 15 L CA 1.671 56.501 54.840 -0.016 0.000 0.752 15 L CB -0.826 41.246 42.059 0.021 0.000 0.906 15 L HN 0.388 nan 8.230 nan 0.000 0.436 16 T N -2.720 111.826 114.554 -0.014 0.000 2.821 16 T HA -0.238 4.112 4.350 0.000 0.000 0.267 16 T C 1.888 176.575 174.700 -0.023 0.000 1.046 16 T CA 0.987 63.080 62.100 -0.012 0.000 1.139 16 T CB -0.235 68.627 68.868 -0.009 0.000 0.871 16 T HN 0.158 nan 8.240 nan 0.000 0.454 17 K N 1.558 121.934 120.400 -0.041 0.000 2.211 17 K HA 0.098 4.418 4.320 0.000 0.000 0.203 17 K C 2.503 179.075 176.600 -0.047 0.000 1.050 17 K CA 1.083 57.339 56.287 -0.052 0.000 0.945 17 K CB -0.555 31.895 32.500 -0.084 0.000 0.732 17 K HN 0.447 nan 8.250 nan 0.000 0.451 18 A N 0.703 123.496 122.820 -0.045 0.000 1.969 18 A HA -0.109 4.211 4.320 0.000 0.000 0.218 18 A C 1.402 178.977 177.584 -0.014 0.000 1.169 18 A CA 1.811 53.829 52.037 -0.032 0.000 0.635 18 A CB -0.429 18.553 19.000 -0.029 0.000 0.810 18 A HN 0.561 nan 8.150 nan 0.000 0.445 19 S N -3.019 112.676 115.700 -0.009 0.000 4.155 19 S HA -0.250 4.220 4.470 0.000 0.000 0.604 19 S C 1.354 175.957 174.600 0.005 0.000 1.871 19 S CA 2.333 60.531 58.200 -0.003 0.000 4.248 19 S CB -1.840 61.357 63.200 -0.005 0.000 0.206 19 S HN 1.712 nan 8.310 nan 0.000 0.460 20 G N 2.542 111.345 108.800 0.006 0.000 3.393 20 G HA2 0.398 4.358 3.960 0.000 0.000 0.255 20 G HA3 0.398 4.358 3.960 0.000 0.000 0.255 20 G C 0.110 175.018 174.900 0.013 0.000 1.097 20 G CA -0.058 45.048 45.100 0.010 0.000 0.780 20 G HN 0.570 nan 8.290 nan 0.000 0.540 21 K N 0.032 120.440 120.400 0.013 0.000 2.106 21 K HA 0.404 4.724 4.320 0.000 0.000 0.246 21 K C -0.949 175.667 176.600 0.026 0.000 0.987 21 K CA -1.001 55.297 56.287 0.018 0.000 0.904 21 K CB 2.181 34.690 32.500 0.015 0.000 1.071 21 K HN 0.037 nan 8.250 nan 0.000 0.453 22 L N 2.055 123.297 121.223 0.032 0.000 2.418 22 L HA 0.094 4.434 4.340 0.000 0.000 0.274 22 L C -0.900 176.003 176.870 0.055 0.000 1.135 22 L CA 0.082 54.956 54.840 0.055 0.000 0.870 22 L CB 0.713 42.807 42.059 0.057 0.000 1.154 22 L HN 0.224 nan 8.230 nan 0.000 0.462 23 V N 6.402 126.349 119.914 0.055 0.000 2.394 23 V HA 0.380 4.500 4.120 0.000 0.000 0.282 23 V C -0.222 175.860 176.094 -0.021 0.000 1.031 23 V CA -0.629 61.678 62.300 0.011 0.000 0.881 23 V CB 1.619 33.440 31.823 -0.003 0.000 0.982 23 V HN 0.512 nan 8.190 nan 0.000 0.451 24 V N 6.886 126.744 119.914 -0.094 0.000 2.313 24 V HA 0.400 4.520 4.120 0.000 0.000 0.278 24 V C -0.039 175.889 176.094 -0.276 0.000 1.017 24 V CA -0.447 61.681 62.300 -0.286 0.000 0.823 24 V CB 1.328 33.030 31.823 -0.202 0.000 1.010 24 V HN 0.622 nan 8.190 nan 0.000 0.443 25 L N 4.075 125.081 121.223 -0.363 0.000 2.305 25 L HA 0.478 4.818 4.340 0.000 0.000 0.281 25 L C -0.069 176.527 176.870 -0.456 0.000 1.085 25 L CA -0.143 54.418 54.840 -0.465 0.000 0.813 25 L CB 1.079 42.772 42.059 -0.609 0.000 1.157 25 L HN 0.664 nan 8.230 nan 0.000 0.436 26 D N 3.012 123.124 120.400 -0.480 0.000 2.432 26 D HA 0.264 4.904 4.640 0.000 0.000 0.265 26 D C -0.821 175.217 176.300 -0.437 0.000 1.160 26 D CA -0.389 53.382 54.000 -0.381 0.000 0.911 26 D CB 0.348 41.098 40.800 -0.083 0.000 1.052 26 D HN 0.045 nan 8.370 nan 0.000 0.508 27 F N 3.282 123.019 119.950 -0.354 0.000 2.506 27 F HA 0.348 4.875 4.527 -0.000 0.000 0.371 27 F C -0.003 175.658 175.800 -0.231 0.000 1.078 27 F CA -0.137 57.711 58.000 -0.253 0.000 1.195 27 F CB 0.406 39.249 39.000 -0.262 0.000 1.099 27 F HN 0.231 nan 8.300 nan 0.000 0.548 28 F N 2.210 122.068 119.950 -0.153 0.000 2.588 28 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 28 F C -1.011 174.620 175.800 -0.281 0.000 1.082 28 F CA -0.809 57.044 58.000 -0.243 0.000 0.929 28 F CB 1.487 40.354 39.000 -0.221 0.000 1.254 28 F HN 0.474 nan 8.300 nan 0.000 0.455 29 A N 1.675 124.072 122.820 -0.705 0.000 2.475 29 A HA 0.479 4.799 4.320 0.000 0.000 0.301 29 A C 0.319 177.514 177.584 -0.649 0.000 1.059 29 A CA 0.030 51.655 52.037 -0.688 0.000 0.710 29 A CB 1.147 19.269 19.000 -1.463 0.000 1.288 29 A HN 0.941 nan 8.150 nan 0.000 0.408 30 T N -1.541 112.867 114.554 -0.243 0.000 2.962 30 T HA -0.115 4.235 4.350 0.000 0.000 0.270 30 T C 1.239 175.890 174.700 -0.082 0.000 1.088 30 T CA 1.679 63.761 62.100 -0.030 0.000 1.127 30 T CB -0.379 68.543 68.868 0.089 0.000 0.883 30 T HN 0.923 nan 8.240 nan 0.000 0.493 31 W N 0.693 121.975 121.300 -0.029 0.000 3.003 31 W HA 0.394 5.054 4.660 0.000 0.000 0.257 31 W C 0.633 177.103 176.519 -0.081 0.000 1.308 31 W CA -1.001 56.319 57.345 -0.041 0.000 1.529 31 W CB -1.107 28.334 29.460 -0.030 0.000 1.115 31 W HN 0.255 nan 8.180 nan 0.000 0.659 32 C N 3.754 122.733 119.300 -0.536 0.000 2.373 32 C HA 0.603 5.063 4.460 0.000 0.000 0.354 32 C C 2.029 176.853 174.990 -0.277 0.000 1.249 32 C CA 0.570 59.317 59.018 -0.453 0.000 1.784 32 C CB 0.240 27.434 27.740 -0.910 0.000 2.408 32 C HN 0.448 nan 8.230 nan 0.000 0.542 33 G N 6.131 114.880 108.800 -0.086 0.000 2.404 33 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 33 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 33 G C -0.643 174.225 174.900 -0.052 0.000 1.189 33 G CA 0.769 45.843 45.100 -0.042 0.000 0.789 33 G HN 0.644 nan 8.290 nan 0.000 0.533 34 P HA -0.032 nan 4.420 nan 0.000 0.219 34 P C 1.765 179.042 177.300 -0.038 0.000 1.146 34 P CA 0.833 63.924 63.100 -0.014 0.000 0.808 34 P CB -0.128 31.577 31.700 0.008 0.000 0.779 35 C N -0.196 118.988 119.300 -0.193 0.000 2.413 35 C HA -0.137 4.323 4.460 0.000 0.000 0.276 35 C C 2.438 177.425 174.990 -0.004 0.000 1.236 35 C CA 0.957 59.796 59.018 -0.298 0.000 1.735 35 C CB -1.402 25.692 27.740 -1.076 0.000 2.031 35 C HN 0.305 nan 8.230 nan 0.000 0.474 36 K N 0.736 121.128 120.400 -0.013 0.000 2.097 36 K HA -0.151 4.169 4.320 0.000 0.000 0.205 36 K C 2.216 178.890 176.600 0.122 0.000 1.050 36 K CA 1.289 57.677 56.287 0.169 0.000 0.938 36 K CB -0.410 32.155 32.500 0.108 0.000 0.718 36 K HN 0.507 nan 8.250 nan 0.000 0.442 37 M N 1.169 120.813 119.600 0.074 0.000 2.108 37 M HA -0.145 4.335 4.480 0.000 0.000 0.261 37 M C 1.995 178.352 176.300 0.094 0.000 1.066 37 M CA 1.696 57.039 55.300 0.071 0.000 1.107 37 M CB -0.266 32.367 32.600 0.055 0.000 1.356 37 M HN 0.106 nan 8.290 nan 0.000 0.406 38 I N 0.293 120.940 120.570 0.128 0.000 3.793 38 I HA 0.028 4.198 4.170 0.000 0.000 0.315 38 I C 1.938 178.157 176.117 0.171 0.000 1.275 38 I CA 0.728 62.121 61.300 0.155 0.000 1.214 38 I CB -0.872 37.258 38.000 0.217 0.000 1.018 38 I HN 0.503 nan 8.210 nan 0.000 0.439 39 S N 1.618 117.425 115.700 0.179 0.000 2.356 39 S HA -0.093 4.377 4.470 0.000 0.000 0.223 39 S C -0.131 174.517 174.600 0.080 0.000 1.032 39 S CA 1.936 60.225 58.200 0.148 0.000 1.005 39 S CB -1.384 61.893 63.200 0.128 0.000 0.867 39 S HN 0.538 nan 8.310 nan 0.000 0.449 40 P HA -0.086 nan 4.420 nan 0.000 0.215 40 P C 1.334 178.659 177.300 0.041 0.000 1.153 40 P CA 1.138 64.262 63.100 0.039 0.000 0.853 40 P CB 0.042 31.763 31.700 0.036 0.000 0.788 41 K N -0.191 120.242 120.400 0.055 0.000 2.097 41 K HA -0.085 4.235 4.320 0.000 0.000 0.206 41 K C 1.964 178.600 176.600 0.061 0.000 1.049 41 K CA 1.214 57.533 56.287 0.054 0.000 0.933 41 K CB -1.231 31.304 32.500 0.059 0.000 0.717 41 K HN -0.003 nan 8.250 nan 0.000 0.442 42 L N -0.391 120.878 121.223 0.077 0.000 2.017 42 L HA -0.192 4.148 4.340 0.000 0.000 0.208 42 L C 2.183 179.087 176.870 0.057 0.000 1.073 42 L CA 1.085 55.973 54.840 0.079 0.000 0.745 42 L CB -0.388 41.742 42.059 0.118 0.000 0.894 42 L HN -0.007 nan 8.230 nan 0.000 0.432 43 V N -0.426 119.510 119.914 0.037 0.000 2.332 43 V HA -0.324 3.796 4.120 0.000 0.000 0.248 43 V C 2.514 178.617 176.094 0.015 0.000 1.055 43 V CA 2.053 64.362 62.300 0.015 0.000 1.038 43 V CB -0.545 31.277 31.823 -0.002 0.000 0.651 43 V HN 0.543 nan 8.190 nan 0.000 0.450 44 E N 0.080 120.290 120.200 0.016 0.000 2.085 44 E HA -0.228 4.122 4.350 0.000 0.000 0.194 44 E C 2.180 178.778 176.600 -0.003 0.000 0.994 44 E CA 1.574 57.974 56.400 -0.001 0.000 0.801 44 E CB -0.110 29.591 29.700 0.002 0.000 0.743 44 E HN 0.589 nan 8.360 nan 0.000 0.453 45 L N 0.873 122.127 121.223 0.053 0.000 2.156 45 L HA -0.126 4.214 4.340 0.000 0.000 0.208 45 L C 2.826 179.794 176.870 0.162 0.000 1.095 45 L CA 1.127 56.050 54.840 0.139 0.000 0.770 45 L CB -0.394 41.800 42.059 0.226 0.000 0.914 45 L HN 0.175 nan 8.230 nan 0.000 0.439 46 S N -1.259 114.501 115.700 0.099 0.000 2.382 46 S HA -0.185 4.285 4.470 0.000 0.000 0.228 46 S C 1.941 176.573 174.600 0.053 0.000 1.027 46 S CA 1.679 59.930 58.200 0.086 0.000 0.991 46 S CB -0.742 62.488 63.200 0.050 0.000 0.823 46 S HN 0.362 nan 8.310 nan 0.000 0.469 47 T N 2.099 116.657 114.554 0.007 0.000 2.668 47 T HA -0.109 4.241 4.350 0.000 0.000 0.262 47 T C 1.966 176.620 174.700 -0.076 0.000 1.045 47 T CA 1.500 63.584 62.100 -0.027 0.000 1.152 47 T CB -0.624 68.220 68.868 -0.040 0.000 0.864 47 T HN 0.605 nan 8.240 nan 0.000 0.419 48 Q N 0.233 119.930 119.800 -0.172 0.000 2.096 48 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 48 Q C 0.604 176.339 176.000 -0.442 0.000 0.993 48 Q CA 1.698 57.258 55.803 -0.405 0.000 0.862 48 Q CB -0.209 28.114 28.738 -0.691 0.000 0.915 48 Q HN 0.598 nan 8.270 nan 0.000 0.416 49 F N -0.810 119.145 119.950 0.009 0.000 2.925 49 F HA 0.406 4.933 4.527 0.000 0.000 0.302 49 F C 1.225 177.031 175.800 0.010 0.000 1.189 49 F CA -0.209 57.798 58.000 0.011 0.000 1.346 49 F CB 0.348 39.359 39.000 0.018 0.000 0.954 49 F HN 0.123 nan 8.300 nan 0.000 0.506 50 A N -0.124 122.763 122.820 0.112 0.000 1.972 50 A HA -0.200 4.120 4.320 0.000 0.000 0.219 50 A C 1.839 179.465 177.584 0.071 0.000 1.169 50 A CA 1.937 54.019 52.037 0.075 0.000 0.635 50 A CB -0.414 18.606 19.000 0.032 0.000 0.810 50 A HN 0.301 nan 8.150 nan 0.000 0.446 51 D N -0.396 120.049 120.400 0.076 0.000 2.218 51 D HA -0.101 4.539 4.640 0.000 0.000 0.204 51 D C 1.181 177.519 176.300 0.064 0.000 0.976 51 D CA 1.607 55.644 54.000 0.060 0.000 0.853 51 D CB -0.235 40.600 40.800 0.058 0.000 0.939 51 D HN 0.687 nan 8.370 nan 0.000 0.481 52 N N -1.479 117.277 118.700 0.092 0.000 2.145 52 N HA 0.147 4.887 4.740 0.000 0.000 0.219 52 N C -0.990 174.553 175.510 0.055 0.000 1.266 52 N CA -0.042 53.047 53.050 0.065 0.000 0.902 52 N CB 2.010 40.534 38.487 0.061 0.000 1.078 52 N HN -0.142 nan 8.380 nan 0.000 0.513 53 V N 1.276 121.237 119.914 0.079 0.000 2.709 53 V HA 0.468 4.588 4.120 0.000 0.000 0.308 53 V C -0.695 175.432 176.094 0.056 0.000 1.062 53 V CA -0.870 61.471 62.300 0.069 0.000 0.901 53 V CB 2.456 34.337 31.823 0.096 0.000 1.003 53 V HN -0.277 nan 8.190 nan 0.000 0.425 54 V N 4.932 124.864 119.914 0.030 0.000 2.409 54 V HA 0.467 4.587 4.120 0.000 0.000 0.291 54 V C -0.350 175.742 176.094 -0.005 0.000 1.020 54 V CA -0.551 61.754 62.300 0.007 0.000 0.848 54 V CB 1.987 33.797 31.823 -0.021 0.000 0.990 54 V HN 0.636 nan 8.190 nan 0.000 0.430 55 V N 6.296 126.211 119.914 0.002 0.000 2.347 55 V HA 0.455 4.575 4.120 0.000 0.000 0.280 55 V C -0.419 175.658 176.094 -0.027 0.000 1.021 55 V CA -0.653 61.636 62.300 -0.019 0.000 0.847 55 V CB 1.383 33.211 31.823 0.008 0.000 0.990 55 V HN 0.485 nan 8.190 nan 0.000 0.444 56 L N 4.631 125.804 121.223 -0.084 0.000 2.287 56 L HA 0.533 4.873 4.340 0.000 0.000 0.287 56 L C 0.030 176.779 176.870 -0.201 0.000 1.022 56 L CA -0.501 54.289 54.840 -0.083 0.000 0.814 56 L CB 1.218 43.217 42.059 -0.100 0.000 1.217 56 L HN 0.649 nan 8.230 nan 0.000 0.420 57 K N 2.510 122.803 120.400 -0.179 0.000 2.248 57 K HA 0.494 4.814 4.320 0.000 0.000 0.281 57 K C -0.970 175.468 176.600 -0.271 0.000 1.054 57 K CA -0.346 55.792 56.287 -0.248 0.000 0.903 57 K CB 0.968 33.312 32.500 -0.261 0.000 1.077 57 K HN 0.385 nan 8.250 nan 0.000 0.474 58 V N 5.127 124.835 119.914 -0.344 0.000 2.275 58 V HA 0.047 4.167 4.120 0.000 0.000 0.272 58 V C -0.270 175.780 176.094 -0.074 0.000 1.028 58 V CA -0.879 61.258 62.300 -0.272 0.000 0.810 58 V CB 1.016 32.508 31.823 -0.551 0.000 1.043 58 V HN 0.824 nan 8.190 nan 0.000 0.453 59 D N 4.002 124.378 120.400 -0.040 0.000 2.346 59 D HA 0.010 4.650 4.640 0.000 0.000 0.267 59 D C 1.384 177.730 176.300 0.077 0.000 1.320 59 D CA 0.073 54.099 54.000 0.042 0.000 0.951 59 D CB 1.828 42.630 40.800 0.004 0.000 1.079 59 D HN 0.480 nan 8.370 nan 0.000 0.509 60 V N 1.680 121.665 119.914 0.118 0.000 2.568 60 V HA -0.245 3.875 4.120 0.000 0.000 0.253 60 V C 1.340 177.505 176.094 0.119 0.000 1.072 60 V CA 1.671 64.053 62.300 0.137 0.000 1.084 60 V CB -0.529 31.374 31.823 0.132 0.000 0.676 60 V HN 0.303 nan 8.190 nan 0.000 0.469 61 D N 0.820 121.290 120.400 0.118 0.000 2.149 61 D HA -0.146 4.494 4.640 0.000 0.000 0.198 61 D C 2.167 178.517 176.300 0.084 0.000 0.990 61 D CA 1.945 56.020 54.000 0.124 0.000 0.839 61 D CB -0.118 40.763 40.800 0.135 0.000 0.948 61 D HN 0.692 nan 8.370 nan 0.000 0.460 62 E N -1.062 119.176 120.200 0.063 0.000 2.364 62 E HA 0.127 4.477 4.350 0.000 0.000 0.196 62 E C 0.105 176.731 176.600 0.044 0.000 0.990 62 E CA 0.234 56.658 56.400 0.041 0.000 0.886 62 E CB 0.682 30.391 29.700 0.015 0.000 0.866 62 E HN 0.201 nan 8.360 nan 0.000 0.493 63 C N 2.025 121.362 119.300 0.061 0.000 3.276 63 C HA 0.258 4.718 4.460 0.000 0.000 0.226 63 C C 1.291 176.339 174.990 0.098 0.000 1.502 63 C CA -0.777 58.285 59.018 0.073 0.000 1.488 63 C CB -0.614 27.169 27.740 0.072 0.000 2.014 63 C HN 0.362 nan 8.230 nan 0.000 0.492 64 E N 1.804 122.052 120.200 0.080 0.000 2.160 64 E HA -0.231 4.119 4.350 0.000 0.000 0.195 64 E C 1.559 178.205 176.600 0.076 0.000 0.991 64 E CA 1.822 58.268 56.400 0.076 0.000 0.810 64 E CB 0.129 29.864 29.700 0.059 0.000 0.742 64 E HN 0.807 nan 8.360 nan 0.000 0.466 65 D N 0.714 121.161 120.400 0.077 0.000 2.144 65 D HA -0.148 4.492 4.640 0.000 0.000 0.199 65 D C 1.916 178.287 176.300 0.118 0.000 0.984 65 D CA 0.890 54.937 54.000 0.078 0.000 0.834 65 D CB -0.622 40.218 40.800 0.067 0.000 0.955 65 D HN 0.115 nan 8.370 nan 0.000 0.465 66 I N 0.807 121.479 120.570 0.170 0.000 2.406 66 I HA 0.060 4.230 4.170 0.000 0.000 0.249 66 I C 2.841 179.150 176.117 0.320 0.000 1.122 66 I CA 0.585 62.062 61.300 0.296 0.000 1.431 66 I CB -1.429 36.750 38.000 0.297 0.000 1.087 66 I HN 0.361 nan 8.210 nan 0.000 0.424 67 A N 0.060 122.994 122.820 0.190 0.000 1.883 67 A HA -0.275 4.045 4.320 0.000 0.000 0.217 67 A C 2.353 179.919 177.584 -0.030 0.000 1.186 67 A CA 2.172 54.207 52.037 -0.004 0.000 0.624 67 A CB -0.639 18.378 19.000 0.029 0.000 0.822 67 A HN 0.530 nan 8.150 nan 0.000 0.444 68 M N -1.314 118.303 119.600 0.028 0.000 2.175 68 M HA -0.143 4.337 4.480 0.000 0.000 0.264 68 M C 2.222 178.524 176.300 0.002 0.000 1.063 68 M CA 1.808 57.112 55.300 0.008 0.000 1.119 68 M CB -0.274 32.336 32.600 0.018 0.000 1.377 68 M HN 0.668 nan 8.290 nan 0.000 0.415 69 E N -0.151 120.075 120.200 0.043 0.000 2.110 69 E HA -0.215 4.135 4.350 0.000 0.000 0.193 69 E C 1.045 177.552 176.600 -0.155 0.000 0.988 69 E CA 1.390 57.772 56.400 -0.029 0.000 0.804 69 E CB 0.078 29.798 29.700 0.034 0.000 0.745 69 E HN 0.549 nan 8.360 nan 0.000 0.458 70 Y N 0.489 120.740 120.300 -0.081 0.000 2.466 70 Y HA 0.174 4.724 4.550 -0.000 0.000 0.272 70 Y C 0.540 176.327 175.900 -0.188 0.000 1.169 70 Y CA 0.383 58.403 58.100 -0.134 0.000 1.285 70 Y CB 0.030 38.364 38.460 -0.211 0.000 1.078 70 Y HN 0.076 nan 8.280 nan 0.000 0.523 71 N N 0.934 119.597 118.700 -0.062 0.000 2.725 71 N HA -0.205 4.535 4.740 0.000 0.000 0.251 71 N C -0.807 174.634 175.510 -0.114 0.000 1.031 71 N CA -0.098 52.908 53.050 -0.073 0.000 0.720 71 N CB -0.744 37.714 38.487 -0.049 0.000 0.930 71 N HN -0.034 nan 8.380 nan 0.000 0.543 72 I N 0.982 121.424 120.570 -0.213 0.000 2.634 72 I HA 0.094 4.264 4.170 0.000 0.000 0.284 72 I C 1.674 177.718 176.117 -0.122 0.000 1.124 72 I CA 0.654 61.793 61.300 -0.268 0.000 1.417 72 I CB 1.210 38.914 38.000 -0.494 0.000 1.396 72 I HN 0.547 nan 8.210 nan 0.000 0.571 73 S N 0.897 116.552 115.700 -0.076 0.000 2.699 73 S HA 0.155 4.625 4.470 0.000 0.000 0.277 73 S C 0.638 175.249 174.600 0.019 0.000 1.062 73 S CA 0.198 58.388 58.200 -0.016 0.000 1.116 73 S CB 0.041 63.236 63.200 -0.009 0.000 0.977 73 S HN 0.678 nan 8.310 nan 0.000 0.498 74 S N 2.003 117.704 115.700 0.003 0.000 2.565 74 S HA 0.778 5.248 4.470 0.000 0.000 0.290 74 S C -0.874 173.715 174.600 -0.018 0.000 1.150 74 S CA -0.522 57.693 58.200 0.025 0.000 1.058 74 S CB 0.577 63.799 63.200 0.036 0.000 1.032 74 S HN 0.329 nan 8.310 nan 0.000 0.510 75 M N 5.191 124.781 119.600 -0.018 0.000 2.321 75 M HA 0.470 4.950 4.480 0.000 0.000 0.315 75 M C -2.492 173.720 176.300 -0.146 0.000 1.052 75 M CA -2.661 52.551 55.300 -0.147 0.000 0.936 75 M CB 1.360 33.793 32.600 -0.278 0.000 1.639 75 M HN 0.488 nan 8.290 nan 0.000 0.433 76 P HA 0.383 nan 4.420 nan 0.000 0.279 76 P C -0.830 176.275 177.300 -0.325 0.000 1.252 76 P CA -0.197 62.696 63.100 -0.346 0.000 0.811 76 P CB 0.867 32.283 31.700 -0.473 0.000 1.035 77 T N 1.517 115.844 114.554 -0.377 0.000 2.829 77 T HA 0.532 4.882 4.350 0.000 0.000 0.280 77 T C -0.603 173.766 174.700 -0.552 0.000 0.999 77 T CA -0.020 61.888 62.100 -0.319 0.000 0.983 77 T CB 0.265 69.045 68.868 -0.146 0.000 0.968 77 T HN 0.122 nan 8.240 nan 0.000 0.446 78 F N 1.886 121.621 119.950 -0.359 0.000 2.444 78 F HA 0.604 5.131 4.527 0.000 0.000 0.342 78 F C -0.048 175.488 175.800 -0.440 0.000 1.121 78 F CA -0.970 56.715 58.000 -0.526 0.000 0.997 78 F CB 1.426 39.952 39.000 -0.790 0.000 1.130 78 F HN 0.165 nan 8.300 nan 0.000 0.454 79 V N 4.109 123.870 119.914 -0.255 0.000 2.495 79 V HA 0.439 4.559 4.120 0.000 0.000 0.298 79 V C -0.805 175.126 176.094 -0.271 0.000 1.031 79 V CA -0.980 61.275 62.300 -0.075 0.000 0.871 79 V CB 1.612 33.500 31.823 0.108 0.000 0.988 79 V HN 0.444 nan 8.190 nan 0.000 0.432 80 F N 5.019 125.021 119.950 0.087 0.000 2.426 80 F HA 0.706 5.233 4.527 0.000 0.000 0.348 80 F C -0.070 175.772 175.800 0.071 0.000 1.124 80 F CA -0.545 57.494 58.000 0.065 0.000 1.008 80 F CB 1.378 40.414 39.000 0.061 0.000 1.139 80 F HN 0.162 nan 8.300 nan 0.000 0.452 81 L N 3.290 124.622 121.223 0.182 0.000 2.354 81 L HA 0.698 5.038 4.340 0.000 0.000 0.269 81 L C -0.699 176.236 176.870 0.107 0.000 1.005 81 L CA -1.013 53.910 54.840 0.139 0.000 0.819 81 L CB 2.587 44.716 42.059 0.116 0.000 1.311 81 L HN 0.529 nan 8.230 nan 0.000 0.423 82 K N 2.120 122.572 120.400 0.086 0.000 2.589 82 K HA 0.260 4.580 4.320 0.000 0.000 0.253 82 K C -0.937 175.692 176.600 0.047 0.000 0.974 82 K CA -0.566 55.757 56.287 0.060 0.000 0.835 82 K CB 0.942 33.476 32.500 0.056 0.000 1.272 82 K HN 0.636 nan 8.250 nan 0.000 0.444 83 N N 2.569 121.291 118.700 0.036 0.000 2.740 83 N HA -0.204 4.536 4.740 0.000 0.000 0.248 83 N C 0.461 175.990 175.510 0.032 0.000 1.062 83 N CA 1.753 54.821 53.050 0.029 0.000 0.704 83 N CB -1.182 37.319 38.487 0.023 0.000 0.968 83 N HN 1.118 nan 8.380 nan 0.000 0.547 84 G N -2.909 105.915 108.800 0.040 0.000 2.184 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 84 G C 0.049 174.978 174.900 0.048 0.000 0.975 84 G CA 0.472 45.597 45.100 0.042 0.000 0.642 84 G HN 0.507 nan 8.290 nan 0.000 0.536 85 V N 0.655 120.602 119.914 0.055 0.000 2.483 85 V HA 0.482 4.602 4.120 0.000 0.000 0.295 85 V C 0.686 176.831 176.094 0.085 0.000 1.035 85 V CA -0.802 61.534 62.300 0.059 0.000 0.896 85 V CB 1.854 33.706 31.823 0.048 0.000 0.986 85 V HN 0.293 nan 8.190 nan 0.000 0.447 86 K N 3.375 123.830 120.400 0.093 0.000 2.262 86 K HA 0.263 4.583 4.320 0.000 0.000 0.288 86 K C 0.681 177.355 176.600 0.123 0.000 1.090 86 K CA -0.244 56.119 56.287 0.128 0.000 0.918 86 K CB 0.929 33.505 32.500 0.126 0.000 1.139 86 K HN 0.556 nan 8.250 nan 0.000 0.462 87 V N 2.556 122.558 119.914 0.146 0.000 2.270 87 V HA -0.132 3.988 4.120 0.000 0.000 0.245 87 V C 0.664 176.826 176.094 0.114 0.000 1.043 87 V CA 1.394 63.762 62.300 0.113 0.000 1.014 87 V CB -0.441 31.451 31.823 0.116 0.000 0.645 87 V HN 0.816 nan 8.190 nan 0.000 0.447 88 E N -1.354 118.976 120.200 0.216 0.000 2.390 88 E HA 0.480 4.830 4.350 0.000 0.000 0.280 88 E C -1.097 175.753 176.600 0.417 0.000 0.992 88 E CA -0.635 55.908 56.400 0.240 0.000 0.790 88 E CB 1.877 31.608 29.700 0.051 0.000 1.248 88 E HN 0.311 nan 8.360 nan 0.000 0.447 89 E N 2.891 123.304 120.200 0.355 0.000 2.321 89 E HA 0.595 4.945 4.350 0.000 0.000 0.278 89 E C -1.645 175.178 176.600 0.372 0.000 0.902 89 E CA -0.742 55.850 56.400 0.321 0.000 0.758 89 E CB 0.945 30.771 29.700 0.210 0.000 1.213 89 E HN 0.418 nan 8.360 nan 0.000 0.426 90 F N 1.227 121.353 119.950 0.292 0.000 2.668 90 F HA 0.867 5.394 4.527 -0.000 0.000 0.309 90 F C -1.504 174.431 175.800 0.224 0.000 1.117 90 F CA -0.976 57.159 58.000 0.225 0.000 0.951 90 F CB 0.979 40.106 39.000 0.213 0.000 1.323 90 F HN 0.447 nan 8.300 nan 0.000 0.451 91 A N 1.318 124.376 122.820 0.397 0.000 2.320 91 A HA 0.958 5.278 4.320 0.000 0.000 0.334 91 A C 0.200 178.023 177.584 0.398 0.000 1.147 91 A CA -0.513 51.673 52.037 0.248 0.000 0.820 91 A CB 0.575 19.658 19.000 0.138 0.000 1.218 91 A HN 2.570 nan 8.150 nan 0.000 0.482 92 G N -1.258 107.710 108.800 0.281 0.000 2.617 92 G HA2 0.461 4.421 3.960 0.000 0.000 0.686 92 G HA3 0.461 4.421 3.960 0.000 0.000 0.686 92 G C -0.033 175.114 174.900 0.412 0.000 1.214 92 G CA -0.223 45.048 45.100 0.285 0.000 0.796 92 G HN 2.131 nan 8.290 nan 0.000 0.654 93 A N 0.954 123.946 122.820 0.286 0.000 3.118 93 A HA 0.505 4.825 4.320 0.000 0.000 0.256 93 A C 0.717 178.458 177.584 0.262 0.000 1.667 93 A CA 0.064 52.291 52.037 0.317 0.000 1.338 93 A CB -0.362 18.747 19.000 0.183 0.000 1.127 93 A HN 0.911 nan 8.150 nan 0.000 0.634 94 N N 1.440 120.338 118.700 0.331 0.000 2.767 94 N HA 0.376 5.116 4.740 0.000 0.000 0.238 94 N C 1.085 176.656 175.510 0.101 0.000 1.083 94 N CA 0.411 53.547 53.050 0.143 0.000 0.964 94 N CB 0.828 39.308 38.487 -0.010 0.000 1.252 94 N HN 0.388 nan 8.380 nan 0.000 0.512 95 A N 4.149 127.013 122.820 0.074 0.000 1.883 95 A HA -0.153 4.167 4.320 0.000 0.000 0.217 95 A C 2.104 179.694 177.584 0.011 0.000 1.186 95 A CA 1.282 53.344 52.037 0.041 0.000 0.624 95 A CB -0.207 18.821 19.000 0.048 0.000 0.822 95 A HN 0.618 nan 8.150 nan 0.000 0.444 96 K N -1.043 119.353 120.400 -0.008 0.000 2.026 96 K HA -0.136 4.184 4.320 0.000 0.000 0.208 96 K C 2.409 178.971 176.600 -0.063 0.000 1.048 96 K CA 1.416 57.687 56.287 -0.027 0.000 0.929 96 K CB -0.210 32.270 32.500 -0.034 0.000 0.713 96 K HN 0.446 nan 8.250 nan 0.000 0.439 97 R N 1.056 121.481 120.500 -0.124 0.000 2.096 97 R HA -0.137 4.203 4.340 0.000 0.000 0.235 97 R C 2.392 178.633 176.300 -0.098 0.000 1.127 97 R CA 0.892 56.855 56.100 -0.229 0.000 0.968 97 R CB -0.273 29.706 30.300 -0.535 0.000 0.861 97 R HN 0.079 nan 8.270 nan 0.000 0.440 98 L N 1.561 122.824 121.223 0.067 0.000 2.013 98 L HA -0.213 4.127 4.340 0.000 0.000 0.212 98 L C 1.995 178.900 176.870 0.058 0.000 1.073 98 L CA 2.087 57.023 54.840 0.160 0.000 0.753 98 L CB -0.629 41.373 42.059 -0.094 0.000 0.890 98 L HN 0.250 nan 8.230 nan 0.000 0.432 99 E N -1.242 118.963 120.200 0.009 0.000 2.112 99 E HA -0.186 4.164 4.350 0.000 0.000 0.190 99 E C 1.677 178.240 176.600 -0.062 0.000 0.979 99 E CA 0.952 57.356 56.400 0.007 0.000 0.814 99 E CB 0.035 29.764 29.700 0.048 0.000 0.762 99 E HN 0.551 nan 8.360 nan 0.000 0.460 100 D N 0.061 120.414 120.400 -0.078 0.000 2.178 100 D HA -0.130 4.510 4.640 0.000 0.000 0.201 100 D C 1.961 178.162 176.300 -0.165 0.000 0.980 100 D CA 0.748 54.683 54.000 -0.108 0.000 0.842 100 D CB 0.014 40.750 40.800 -0.106 0.000 0.948 100 D HN 0.109 nan 8.370 nan 0.000 0.472 101 V N 0.648 120.428 119.914 -0.224 0.000 2.453 101 V HA -0.172 3.948 4.120 0.000 0.000 0.247 101 V C 2.690 178.578 176.094 -0.344 0.000 1.048 101 V CA 0.719 62.794 62.300 -0.375 0.000 1.049 101 V CB -0.337 31.047 31.823 -0.731 0.000 0.672 101 V HN 0.127 nan 8.190 nan 0.000 0.457 102 I N -0.433 119.990 120.570 -0.246 0.000 2.202 102 I HA -0.160 4.010 4.170 0.000 0.000 0.242 102 I C 2.466 178.384 176.117 -0.331 0.000 1.091 102 I CA 1.237 62.407 61.300 -0.217 0.000 1.368 102 I CB -1.073 36.818 38.000 -0.183 0.000 1.058 102 I HN 0.423 nan 8.210 nan 0.000 0.410 103 K N 0.657 120.853 120.400 -0.341 0.000 2.152 103 K HA -0.123 4.197 4.320 0.000 0.000 0.206 103 K C 2.194 178.683 176.600 -0.185 0.000 1.048 103 K CA 1.492 57.599 56.287 -0.300 0.000 0.933 103 K CB -0.356 32.042 32.500 -0.169 0.000 0.721 103 K HN 0.510 nan 8.250 nan 0.000 0.447 104 A N 1.066 123.788 122.820 -0.164 0.000 2.119 104 A HA -0.050 4.270 4.320 0.000 0.000 0.216 104 A C 0.895 178.414 177.584 -0.109 0.000 1.152 104 A CA 1.040 53.004 52.037 -0.122 0.000 0.708 104 A CB -0.072 18.854 19.000 -0.124 0.000 0.805 104 A HN 0.306 nan 8.150 nan 0.000 0.460 105 N N -1.186 117.438 118.700 -0.126 0.000 2.241 105 N HA 0.220 4.960 4.740 0.000 0.000 0.238 105 N C -0.041 175.428 175.510 -0.069 0.000 1.244 105 N CA 0.394 53.394 53.050 -0.083 0.000 0.880 105 N CB 1.064 39.508 38.487 -0.073 0.000 1.179 105 N HN 0.448 nan 8.380 nan 0.000 0.513 106 I N 0.000 120.509 120.570 -0.102 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 106 I CB 0.000 37.907 38.000 -0.154 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494