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 3d8l_1_C DATA FIRST_RESID 4 DATA SEQUENCE QLSTARKFKM ITGKDLFQQQ KAMDTELKKE DGEITDLMEF VQYGLYLALF DATA SEQUENCE QDNIVKAKSD FSDFRSSFEF DTDGKGLKEL VELWQKEI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.004 176.000 0.007 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 5 L N 2.386 123.612 121.223 0.005 0.000 2.326 5 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 5 L C 0.514 177.398 176.870 0.024 0.000 1.092 5 L CA -0.270 54.578 54.840 0.014 0.000 0.810 5 L CB 1.363 43.425 42.059 0.005 0.000 1.153 5 L HN 0.675 nan 8.230 nan 0.000 0.439 6 S N 0.059 115.788 115.700 0.049 0.000 2.576 6 S HA -0.036 4.434 4.470 -0.000 0.000 0.272 6 S C 1.299 175.943 174.600 0.073 0.000 1.352 6 S CA -0.025 58.224 58.200 0.081 0.000 1.021 6 S CB 1.168 64.448 63.200 0.133 0.000 0.887 6 S HN 0.832 nan 8.310 nan 0.000 0.542 7 T N -0.404 114.204 114.554 0.089 0.000 2.867 7 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 7 T C 1.923 176.618 174.700 -0.009 0.000 1.057 7 T CA 1.124 63.238 62.100 0.023 0.000 1.136 7 T CB -0.994 67.877 68.868 0.004 0.000 0.874 7 T HN 0.941 nan 8.240 nan 0.000 0.466 8 A N 1.547 124.400 122.820 0.055 0.000 2.019 8 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 8 A C 2.532 180.183 177.584 0.113 0.000 1.164 8 A CA 1.013 53.060 52.037 0.016 0.000 0.644 8 A CB -0.575 18.561 19.000 0.226 0.000 0.805 8 A HN 0.323 nan 8.150 nan 0.000 0.449 9 R N 0.227 120.793 120.500 0.110 0.000 2.066 9 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 9 R C 1.935 178.257 176.300 0.037 0.000 1.131 9 R CA 1.733 57.879 56.100 0.077 0.000 0.955 9 R CB -0.625 29.709 30.300 0.057 0.000 0.851 9 R HN 0.637 nan 8.270 nan 0.000 0.432 10 K N -0.687 119.722 120.400 0.014 0.000 2.057 10 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 10 K C 1.984 178.546 176.600 -0.063 0.000 1.049 10 K CA 1.454 57.720 56.287 -0.035 0.000 0.931 10 K CB -0.368 32.101 32.500 -0.053 0.000 0.714 10 K HN 0.056 nan 8.250 nan 0.000 0.440 11 F N 2.234 122.068 119.950 -0.193 0.000 2.126 11 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 11 F C 2.196 177.873 175.800 -0.206 0.000 1.096 11 F CA 1.581 59.430 58.000 -0.251 0.000 1.255 11 F CB 0.078 38.896 39.000 -0.302 0.000 0.997 11 F HN -0.129 nan 8.300 nan 0.000 0.479 12 K N -0.244 120.177 120.400 0.036 0.000 2.103 12 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 12 K C 2.090 178.625 176.600 -0.109 0.000 1.052 12 K CA 1.458 57.739 56.287 -0.009 0.000 0.945 12 K CB -0.123 32.422 32.500 0.075 0.000 0.722 12 K HN 0.311 nan 8.250 nan 0.000 0.443 13 M N 0.175 119.712 119.600 -0.104 0.000 2.175 13 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 13 M C 1.897 178.086 176.300 -0.185 0.000 1.063 13 M CA 1.451 56.685 55.300 -0.109 0.000 1.119 13 M CB -0.087 32.466 32.600 -0.078 0.000 1.377 13 M HN 0.104 nan 8.290 nan 0.000 0.415 14 I N -0.924 119.460 120.570 -0.309 0.000 2.400 14 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 14 I C 2.452 178.205 176.117 -0.606 0.000 1.109 14 I CA 1.517 62.562 61.300 -0.425 0.000 1.425 14 I CB -0.318 37.367 38.000 -0.525 0.000 1.094 14 I HN 0.354 nan 8.210 nan 0.000 0.425 15 T N -2.763 111.304 114.554 -0.813 0.000 3.001 15 T HA 0.308 4.658 4.350 -0.000 0.000 0.251 15 T C 1.597 176.158 174.700 -0.232 0.000 1.040 15 T CA 0.408 61.971 62.100 -0.896 0.000 0.985 15 T CB 0.579 68.618 68.868 -1.381 0.000 1.011 15 T HN 0.459 nan 8.240 nan 0.000 0.509 16 G N 1.564 110.265 108.800 -0.166 0.000 2.155 16 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 16 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 16 G C -0.099 174.833 174.900 0.054 0.000 0.983 16 G CA 0.471 45.562 45.100 -0.015 0.000 0.676 16 G HN 0.691 nan 8.290 nan 0.000 0.528 17 K N -0.103 120.340 120.400 0.072 0.000 2.435 17 K HA 0.342 4.662 4.320 -0.000 0.000 0.251 17 K C -1.466 175.290 176.600 0.260 0.000 0.954 17 K CA -0.973 55.405 56.287 0.151 0.000 0.820 17 K CB 1.813 34.395 32.500 0.136 0.000 1.292 17 K HN 0.063 nan 8.250 nan 0.000 0.436 18 D N 3.340 123.863 120.400 0.206 0.000 2.339 18 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 18 D C 1.193 177.589 176.300 0.160 0.000 1.183 18 D CA -0.025 54.103 54.000 0.214 0.000 0.859 18 D CB 0.959 41.860 40.800 0.168 0.000 1.067 18 D HN 0.488 nan 8.370 nan 0.000 0.484 19 L N 3.923 125.153 121.223 0.012 0.000 2.064 19 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 19 L C 1.625 178.263 176.870 -0.386 0.000 1.077 19 L CA 1.536 56.022 54.840 -0.591 0.000 0.766 19 L CB -0.134 41.246 42.059 -1.131 0.000 0.890 19 L HN 0.424 nan 8.230 nan 0.000 0.435 20 F N -0.322 119.598 119.950 -0.051 0.000 2.163 20 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 20 F C 2.702 178.521 175.800 0.031 0.000 1.094 20 F CA 1.272 59.309 58.000 0.062 0.000 1.290 20 F CB -0.514 38.550 39.000 0.108 0.000 1.017 20 F HN 0.078 nan 8.300 nan 0.000 0.483 21 Q N -0.044 119.878 119.800 0.203 0.000 2.096 21 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 21 Q C 2.161 178.194 176.000 0.055 0.000 0.982 21 Q CA 1.482 57.352 55.803 0.110 0.000 0.850 21 Q CB -0.241 28.549 28.738 0.086 0.000 0.901 21 Q HN 0.373 nan 8.270 nan 0.000 0.422 22 Q N -0.068 119.743 119.800 0.019 0.000 2.439 22 Q HA -0.171 4.169 4.340 -0.000 0.000 0.211 22 Q C 1.506 177.495 176.000 -0.018 0.000 0.978 22 Q CA 1.118 56.912 55.803 -0.015 0.000 0.897 22 Q CB 0.156 28.890 28.738 -0.008 0.000 0.956 22 Q HN 0.529 nan 8.270 nan 0.000 0.483 23 Q N -0.376 119.421 119.800 -0.006 0.000 2.297 23 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 23 Q C 1.792 177.814 176.000 0.036 0.000 0.931 23 Q CA 0.253 56.067 55.803 0.019 0.000 0.885 23 Q CB 0.313 29.077 28.738 0.042 0.000 0.991 23 Q HN 0.155 nan 8.270 nan 0.000 0.498 24 K N 0.626 121.056 120.400 0.049 0.000 2.103 24 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 24 K C 2.049 178.664 176.600 0.025 0.000 1.048 24 K CA 1.172 57.484 56.287 0.043 0.000 0.930 24 K CB -0.137 32.394 32.500 0.052 0.000 0.716 24 K HN 0.158 nan 8.250 nan 0.000 0.444 25 A N 1.416 124.245 122.820 0.015 0.000 1.865 25 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 25 A C 2.144 179.730 177.584 0.002 0.000 1.191 25 A CA 1.669 53.706 52.037 -0.000 0.000 0.623 25 A CB -0.508 18.480 19.000 -0.020 0.000 0.826 25 A HN 0.217 nan 8.150 nan 0.000 0.444 26 M N -0.770 118.835 119.600 0.008 0.000 2.144 26 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 26 M C 1.602 177.913 176.300 0.017 0.000 1.067 26 M CA 2.037 57.345 55.300 0.015 0.000 1.095 26 M CB -0.635 31.979 32.600 0.024 0.000 1.365 26 M HN 0.393 nan 8.290 nan 0.000 0.406 27 D N -0.259 120.153 120.400 0.020 0.000 2.097 27 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 27 D C 2.064 178.373 176.300 0.015 0.000 0.984 27 D CA 2.119 56.131 54.000 0.020 0.000 0.826 27 D CB -0.390 40.424 40.800 0.023 0.000 0.973 27 D HN 0.436 nan 8.370 nan 0.000 0.460 28 T N -1.655 112.907 114.554 0.013 0.000 3.055 28 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 28 T C 1.501 176.205 174.700 0.006 0.000 1.111 28 T CA 0.572 62.677 62.100 0.009 0.000 1.118 28 T CB 0.068 68.941 68.868 0.009 0.000 0.909 28 T HN -0.065 nan 8.240 nan 0.000 0.501 29 E N 1.106 121.309 120.200 0.004 0.000 2.230 29 E HA 0.187 4.536 4.350 -0.000 0.000 0.192 29 E C 2.146 178.749 176.600 0.005 0.000 0.987 29 E CA 0.274 56.675 56.400 0.002 0.000 0.841 29 E CB -0.303 29.396 29.700 -0.002 0.000 0.783 29 E HN 0.505 nan 8.360 nan 0.000 0.481 30 L N 0.594 121.822 121.223 0.009 0.000 2.131 30 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 30 L C 2.122 178.997 176.870 0.009 0.000 1.092 30 L CA 1.136 55.983 54.840 0.011 0.000 0.759 30 L CB -0.091 41.977 42.059 0.014 0.000 0.903 30 L HN -0.024 nan 8.230 nan 0.000 0.435 31 K N 0.126 120.530 120.400 0.008 0.000 2.098 31 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 31 K C 0.373 176.976 176.600 0.005 0.000 1.051 31 K CA 0.225 56.517 56.287 0.007 0.000 0.957 31 K CB -0.174 32.331 32.500 0.007 0.000 0.738 31 K HN 0.071 nan 8.250 nan 0.000 0.447 32 K N 0.414 120.816 120.400 0.004 0.000 0.975 32 K HA -0.297 4.023 4.320 -0.000 0.000 0.771 32 K C 0.251 176.852 176.600 0.002 0.000 2.087 32 K CA 1.764 58.052 56.287 0.002 0.000 1.461 32 K CB -0.787 31.715 32.500 0.002 0.000 2.591 32 K HN 0.162 nan 8.250 nan 0.000 0.353 33 E N 0.171 120.371 120.200 0.001 0.000 3.249 33 E HA 0.204 4.554 4.350 -0.000 0.000 0.184 33 E C -0.264 176.337 176.600 0.001 0.000 1.163 33 E CA 0.687 57.088 56.400 0.001 0.000 1.353 33 E CB 0.360 30.060 29.700 0.001 0.000 1.466 33 E HN 0.530 nan 8.360 nan 0.000 0.502 34 D N 1.295 121.694 120.400 -0.001 0.000 2.970 34 D HA 0.273 4.913 4.640 -0.000 0.000 0.282 34 D C -0.595 175.702 176.300 -0.004 0.000 1.291 34 D CA 0.049 54.048 54.000 -0.002 0.000 0.967 34 D CB 0.233 41.032 40.800 -0.002 0.000 1.017 34 D HN 0.361 nan 8.370 nan 0.000 0.512 35 G N 1.409 110.208 108.800 -0.003 0.000 2.721 35 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.291 35 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.291 35 G C 0.633 175.527 174.900 -0.010 0.000 0.451 35 G CA 0.237 45.335 45.100 -0.004 0.000 1.150 35 G HN 0.396 nan 8.290 nan 0.000 0.217 36 E N 1.877 122.069 120.200 -0.014 0.000 2.336 36 E HA 0.108 4.458 4.350 -0.000 0.000 0.214 36 E C 1.846 178.432 176.600 -0.023 0.000 1.144 36 E CA -0.445 55.940 56.400 -0.025 0.000 1.294 36 E CB 0.207 29.890 29.700 -0.028 0.000 1.263 36 E HN 0.742 nan 8.360 nan 0.000 0.439 37 I N -0.436 120.127 120.570 -0.012 0.000 2.546 37 I HA -0.219 3.951 4.170 -0.000 0.000 0.255 37 I C 1.776 177.897 176.117 0.007 0.000 1.163 37 I CA 1.225 62.525 61.300 0.001 0.000 1.457 37 I CB 0.254 38.258 38.000 0.007 0.000 1.092 37 I HN 0.078 nan 8.210 nan 0.000 0.434 38 T N 0.244 114.794 114.554 -0.007 0.000 2.737 38 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 38 T C 1.597 176.289 174.700 -0.014 0.000 1.038 38 T CA 1.784 63.881 62.100 -0.005 0.000 1.144 38 T CB -0.381 68.473 68.868 -0.024 0.000 0.866 38 T HN 0.464 nan 8.240 nan 0.000 0.434 39 D N 0.949 121.310 120.400 -0.064 0.000 2.117 39 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 39 D C 2.107 178.452 176.300 0.074 0.000 0.987 39 D CA 0.772 54.727 54.000 -0.076 0.000 0.829 39 D CB -0.476 40.226 40.800 -0.164 0.000 0.961 39 D HN 0.249 nan 8.370 nan 0.000 0.460 40 L N -0.316 120.932 121.223 0.042 0.000 2.042 40 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 40 L C 2.631 179.581 176.870 0.134 0.000 1.076 40 L CA 1.073 55.952 54.840 0.064 0.000 0.749 40 L CB -0.198 41.866 42.059 0.008 0.000 0.893 40 L HN 0.171 nan 8.230 nan 0.000 0.432 41 M N -1.092 118.566 119.600 0.097 0.000 2.132 41 M HA -0.227 4.252 4.480 -0.000 0.000 0.263 41 M C 2.000 178.375 176.300 0.124 0.000 1.065 41 M CA 1.756 57.117 55.300 0.102 0.000 1.122 41 M CB -0.178 32.469 32.600 0.079 0.000 1.365 41 M HN 0.221 nan 8.290 nan 0.000 0.411 42 E N -0.547 119.713 120.200 0.100 0.000 2.112 42 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 42 E C 1.770 178.339 176.600 -0.052 0.000 0.979 42 E CA 0.769 57.124 56.400 -0.073 0.000 0.814 42 E CB -0.138 29.496 29.700 -0.111 0.000 0.762 42 E HN 0.393 nan 8.360 nan 0.000 0.460 43 F N 1.492 121.525 119.950 0.138 0.000 2.063 43 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 43 F C 2.150 178.174 175.800 0.372 0.000 1.109 43 F CA 1.386 59.605 58.000 0.364 0.000 1.212 43 F CB -0.067 39.141 39.000 0.346 0.000 0.973 43 F HN -0.176 nan 8.300 nan 0.000 0.480 44 V N 0.157 120.433 119.914 0.602 0.000 2.270 44 V HA -0.340 3.780 4.120 -0.000 0.000 0.245 44 V C 2.309 178.587 176.094 0.307 0.000 1.043 44 V CA 2.232 64.810 62.300 0.464 0.000 1.014 44 V CB -0.954 30.978 31.823 0.182 0.000 0.645 44 V HN 0.445 nan 8.190 nan 0.000 0.447 45 Q N -1.073 118.842 119.800 0.191 0.000 2.096 45 Q HA -0.302 4.038 4.340 -0.000 0.000 0.208 45 Q C 2.276 178.434 176.000 0.263 0.000 0.993 45 Q CA 2.644 58.558 55.803 0.185 0.000 0.862 45 Q CB -0.272 28.567 28.738 0.169 0.000 0.915 45 Q HN 0.725 nan 8.270 nan 0.000 0.416 46 Y N -0.260 119.998 120.300 -0.069 0.000 2.231 46 Y HA 0.101 4.651 4.550 -0.000 0.000 0.294 46 Y C 2.100 178.110 175.900 0.184 0.000 1.120 46 Y CA 1.398 59.469 58.100 -0.049 0.000 1.141 46 Y CB -0.841 37.199 38.460 -0.700 0.000 1.022 46 Y HN 0.166 nan 8.280 nan 0.000 0.523 47 G N 0.990 109.885 108.800 0.159 0.000 2.469 47 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 47 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 47 G C 1.851 176.846 174.900 0.158 0.000 1.150 47 G CA 1.051 46.031 45.100 -0.200 0.000 0.763 47 G HN 0.463 nan 8.290 nan 0.000 0.561 48 L N -0.895 120.547 121.223 0.365 0.000 2.017 48 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 48 L C 2.605 179.567 176.870 0.153 0.000 1.073 48 L CA 1.912 56.841 54.840 0.149 0.000 0.745 48 L CB -0.392 41.673 42.059 0.010 0.000 0.894 48 L HN 0.395 nan 8.230 nan 0.000 0.432 49 Y N 0.568 120.964 120.300 0.161 0.000 2.097 49 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 49 Y C 2.368 178.402 175.900 0.224 0.000 1.152 49 Y CA 1.895 60.161 58.100 0.277 0.000 1.136 49 Y CB -0.469 38.172 38.460 0.302 0.000 0.975 49 Y HN 0.073 nan 8.280 nan 0.000 0.498 50 L N -0.071 121.128 121.223 -0.041 0.000 2.012 50 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 50 L C 2.846 179.600 176.870 -0.194 0.000 1.073 50 L CA 1.359 56.072 54.840 -0.211 0.000 0.748 50 L CB -1.137 40.755 42.059 -0.279 0.000 0.891 50 L HN 0.379 nan 8.230 nan 0.000 0.431 51 A N -0.060 122.674 122.820 -0.143 0.000 1.948 51 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 51 A C 2.234 179.708 177.584 -0.184 0.000 1.177 51 A CA 1.758 53.717 52.037 -0.130 0.000 0.636 51 A CB -0.718 18.255 19.000 -0.046 0.000 0.815 51 A HN 0.394 nan 8.150 nan 0.000 0.449 52 L N -3.084 117.985 121.223 -0.257 0.000 2.131 52 L HA 0.020 4.360 4.340 -0.000 0.000 0.206 52 L C 1.802 178.238 176.870 -0.722 0.000 1.087 52 L CA 1.026 55.551 54.840 -0.525 0.000 0.767 52 L CB -0.130 41.496 42.059 -0.723 0.000 0.917 52 L HN 0.449 nan 8.230 nan 0.000 0.441 53 F N -2.254 117.526 119.950 -0.283 0.000 2.784 53 F HA 0.204 4.730 4.527 -0.000 0.000 0.323 53 F C 0.877 176.533 175.800 -0.241 0.000 1.085 53 F CA -0.501 57.323 58.000 -0.293 0.000 1.196 53 F CB 0.499 39.212 39.000 -0.479 0.000 1.053 53 F HN -0.114 nan 8.300 nan 0.000 0.578 54 Q N 1.332 121.075 119.800 -0.096 0.000 2.400 54 Q HA 0.220 4.560 4.340 -0.000 0.000 0.255 54 Q C -0.052 175.911 176.000 -0.063 0.000 1.008 54 Q CA -0.124 55.643 55.803 -0.060 0.000 0.841 54 Q CB 0.735 29.433 28.738 -0.067 0.000 1.220 54 Q HN 0.095 nan 8.270 nan 0.000 0.474 55 D N 1.979 122.357 120.400 -0.037 0.000 2.347 55 D HA -0.049 4.591 4.640 -0.000 0.000 0.213 55 D C -0.207 176.075 176.300 -0.031 0.000 0.985 55 D CA 0.430 54.407 54.000 -0.038 0.000 0.879 55 D CB 0.210 40.996 40.800 -0.024 0.000 0.919 55 D HN 0.513 nan 8.370 nan 0.000 0.526 56 N N 1.685 120.371 118.700 -0.024 0.000 2.500 56 N HA 0.006 4.746 4.740 -0.000 0.000 0.236 56 N C 0.721 176.213 175.510 -0.029 0.000 1.022 56 N CA -0.364 52.675 53.050 -0.019 0.000 0.935 56 N CB 0.758 39.242 38.487 -0.006 0.000 1.147 56 N HN -0.229 nan 8.380 nan 0.000 0.512 57 I N 3.814 124.362 120.570 -0.036 0.000 2.315 57 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 57 I C 2.304 178.397 176.117 -0.039 0.000 1.117 57 I CA 0.695 61.964 61.300 -0.050 0.000 1.404 57 I CB -0.950 37.019 38.000 -0.052 0.000 1.071 57 I HN 0.358 nan 8.210 nan 0.000 0.419 58 V N 1.309 121.210 119.914 -0.022 0.000 2.324 58 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 58 V C 2.627 178.719 176.094 -0.003 0.000 1.060 58 V CA 2.077 64.370 62.300 -0.011 0.000 1.042 58 V CB -0.769 31.051 31.823 -0.004 0.000 0.650 58 V HN 0.326 nan 8.190 nan 0.000 0.450 59 K N 0.784 121.184 120.400 -0.000 0.000 2.044 59 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 59 K C 2.113 178.721 176.600 0.015 0.000 1.049 59 K CA 1.526 57.822 56.287 0.016 0.000 0.945 59 K CB -0.832 31.680 32.500 0.021 0.000 0.724 59 K HN 0.316 nan 8.250 nan 0.000 0.440 60 A N 1.570 124.379 122.820 -0.018 0.000 1.869 60 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 60 A C 2.024 179.587 177.584 -0.035 0.000 1.203 60 A CA 2.413 54.416 52.037 -0.057 0.000 0.638 60 A CB -0.700 18.232 19.000 -0.113 0.000 0.831 60 A HN 0.420 nan 8.150 nan 0.000 0.450 61 K N -0.323 120.053 120.400 -0.041 0.000 2.015 61 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 61 K C 2.545 179.187 176.600 0.070 0.000 1.052 61 K CA 2.009 58.289 56.287 -0.012 0.000 0.937 61 K CB -0.374 32.111 32.500 -0.024 0.000 0.719 61 K HN 0.663 nan 8.250 nan 0.000 0.446 62 S N 1.057 116.791 115.700 0.056 0.000 2.402 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 62 S C 1.519 176.186 174.600 0.112 0.000 1.021 62 S CA 1.504 59.747 58.200 0.072 0.000 0.974 62 S CB -0.154 63.075 63.200 0.050 0.000 0.800 62 S HN 0.139 nan 8.310 nan 0.000 0.484 63 D N 0.478 120.955 120.400 0.128 0.000 2.117 63 D HA 0.034 4.674 4.640 -0.000 0.000 0.198 63 D C 1.441 177.925 176.300 0.306 0.000 0.982 63 D CA 0.827 54.950 54.000 0.205 0.000 0.828 63 D CB -0.487 40.438 40.800 0.208 0.000 0.967 63 D HN 0.481 nan 8.370 nan 0.000 0.464 64 F N 1.135 121.110 119.950 0.042 0.000 2.084 64 F HA -0.196 4.331 4.527 -0.000 0.000 0.296 64 F C 2.614 178.515 175.800 0.168 0.000 1.111 64 F CA 1.532 59.573 58.000 0.068 0.000 1.224 64 F CB -0.528 38.347 39.000 -0.209 0.000 0.991 64 F HN -0.131 nan 8.300 nan 0.000 0.471 65 S N 0.155 116.000 115.700 0.241 0.000 2.381 65 S HA -0.303 4.167 4.470 -0.000 0.000 0.230 65 S C 1.920 176.534 174.600 0.024 0.000 1.052 65 S CA 2.236 60.502 58.200 0.110 0.000 1.068 65 S CB -0.749 62.507 63.200 0.093 0.000 0.918 65 S HN 0.507 nan 8.310 nan 0.000 0.448 66 D N 0.166 120.609 120.400 0.071 0.000 2.084 66 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 66 D C 1.605 177.914 176.300 0.014 0.000 0.990 66 D CA 1.330 55.355 54.000 0.041 0.000 0.826 66 D CB -0.748 40.105 40.800 0.088 0.000 0.971 66 D HN 0.562 nan 8.370 nan 0.000 0.453 67 F N 2.139 122.053 119.950 -0.059 0.000 2.147 67 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 67 F C 1.951 177.645 175.800 -0.177 0.000 1.084 67 F CA 1.380 59.306 58.000 -0.124 0.000 1.268 67 F CB 0.028 38.937 39.000 -0.151 0.000 1.009 67 F HN -0.191 nan 8.300 nan 0.000 0.486 68 R N 0.664 120.837 120.500 -0.545 0.000 2.148 68 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 68 R C 2.440 178.465 176.300 -0.458 0.000 1.103 68 R CA 1.294 57.071 56.100 -0.539 0.000 0.983 68 R CB -1.536 28.626 30.300 -0.231 0.000 0.874 68 R HN 0.546 nan 8.270 nan 0.000 0.451 69 S N -0.403 115.070 115.700 -0.379 0.000 2.439 69 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 69 S C 1.892 176.166 174.600 -0.543 0.000 1.029 69 S CA 0.738 58.700 58.200 -0.398 0.000 0.946 69 S CB 0.001 63.070 63.200 -0.217 0.000 0.797 69 S HN 0.322 nan 8.310 nan 0.000 0.504 70 S N 0.170 115.611 115.700 -0.432 0.000 2.503 70 S HA 0.247 4.717 4.470 -0.000 0.000 0.215 70 S C 0.649 175.095 174.600 -0.258 0.000 1.003 70 S CA -0.044 57.969 58.200 -0.312 0.000 0.910 70 S CB -0.798 62.337 63.200 -0.107 0.000 0.790 70 S HN 0.319 nan 8.310 nan 0.000 0.514 71 F N 1.310 121.114 119.950 -0.244 0.000 2.945 71 F HA -0.197 4.330 4.527 -0.000 0.000 0.334 71 F C 0.223 176.182 175.800 0.265 0.000 0.683 71 F CA 0.405 58.302 58.000 -0.172 0.000 1.044 71 F CB -2.482 36.459 39.000 -0.098 0.000 1.478 71 F HN 0.376 nan 8.300 nan 0.000 0.324 72 E N 0.836 121.254 120.200 0.364 0.000 2.283 72 E HA 0.565 4.914 4.350 -0.000 0.000 0.278 72 E C -0.020 176.777 176.600 0.329 0.000 1.027 72 E CA -0.256 56.313 56.400 0.282 0.000 0.843 72 E CB 1.286 31.048 29.700 0.103 0.000 1.062 72 E HN 0.199 nan 8.360 nan 0.000 0.401 73 F N -0.266 119.567 119.950 -0.195 0.000 2.817 73 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 73 F C -1.843 173.672 175.800 -0.476 0.000 1.168 73 F CA -1.357 56.270 58.000 -0.622 0.000 0.911 73 F CB 1.491 39.625 39.000 -1.445 0.000 1.337 73 F HN 0.309 nan 8.300 nan 0.000 0.464 74 D N -0.966 119.052 120.400 -0.637 0.000 2.736 74 D HA 0.552 5.192 4.640 -0.000 0.000 0.223 74 D C -0.773 175.270 176.300 -0.429 0.000 1.231 74 D CA 0.022 53.698 54.000 -0.541 0.000 0.818 74 D CB 2.305 42.928 40.800 -0.294 0.000 1.587 74 D HN 0.956 nan 8.370 nan 0.000 0.463 75 T N 0.157 114.361 114.554 -0.584 0.000 3.516 75 T HA 0.246 4.596 4.350 -0.000 0.000 0.300 75 T C 0.061 174.266 174.700 -0.825 0.000 0.995 75 T CA -0.260 61.157 62.100 -1.139 0.000 0.982 75 T CB -0.119 68.334 68.868 -0.690 0.000 1.199 75 T HN 0.399 nan 8.240 nan 0.000 0.481 76 D N 1.392 121.523 120.400 -0.449 0.000 2.689 76 D HA -0.156 4.484 4.640 -0.000 0.000 0.237 76 D C 1.368 177.552 176.300 -0.192 0.000 1.148 76 D CA 1.955 55.815 54.000 -0.233 0.000 0.656 76 D CB -1.591 39.133 40.800 -0.126 0.000 1.050 76 D HN 1.323 nan 8.370 nan 0.000 0.426 77 G N -0.042 108.638 108.800 -0.200 0.000 2.168 77 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 77 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 77 G C 0.271 175.112 174.900 -0.098 0.000 0.977 77 G CA 0.782 45.801 45.100 -0.135 0.000 0.659 77 G HN 0.580 nan 8.290 nan 0.000 0.533 78 K N 0.995 121.327 120.400 -0.112 0.000 2.264 78 K HA 0.525 4.845 4.320 -0.000 0.000 0.277 78 K C 0.963 177.574 176.600 0.018 0.000 1.067 78 K CA 0.003 56.279 56.287 -0.018 0.000 0.900 78 K CB 1.429 33.956 32.500 0.045 0.000 1.124 78 K HN 0.265 nan 8.250 nan 0.000 0.469 79 G N 2.154 110.978 108.800 0.039 0.000 2.539 79 G HA2 0.036 3.996 3.960 -0.000 0.000 0.258 79 G HA3 0.036 3.996 3.960 -0.000 0.000 0.258 79 G C 1.099 176.064 174.900 0.108 0.000 1.202 79 G CA -0.621 44.519 45.100 0.066 0.000 0.851 79 G HN 0.675 nan 8.290 nan 0.000 0.556 80 L N 0.215 121.511 121.223 0.121 0.000 2.064 80 L HA -0.308 4.032 4.340 -0.000 0.000 0.234 80 L C 3.019 179.956 176.870 0.113 0.000 1.103 80 L CA 2.710 57.623 54.840 0.122 0.000 0.824 80 L CB -0.211 41.910 42.059 0.103 0.000 0.919 80 L HN 0.847 nan 8.230 nan 0.000 0.447 81 K N -0.259 120.196 120.400 0.091 0.000 2.044 81 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 81 K C 1.760 178.417 176.600 0.095 0.000 1.049 81 K CA 2.223 58.559 56.287 0.083 0.000 0.927 81 K CB -0.096 32.442 32.500 0.063 0.000 0.713 81 K HN 0.334 nan 8.250 nan 0.000 0.443 82 E N 0.856 121.115 120.200 0.099 0.000 2.038 82 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 82 E C 2.046 178.739 176.600 0.155 0.000 1.000 82 E CA 1.839 58.307 56.400 0.114 0.000 0.803 82 E CB -0.206 29.561 29.700 0.112 0.000 0.750 82 E HN 0.285 nan 8.360 nan 0.000 0.448 83 L N -0.009 121.325 121.223 0.186 0.000 2.012 83 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 83 L C 2.391 179.386 176.870 0.208 0.000 1.073 83 L CA 0.823 55.802 54.840 0.232 0.000 0.748 83 L CB -0.567 41.645 42.059 0.254 0.000 0.891 83 L HN 0.075 nan 8.230 nan 0.000 0.431 84 V N -0.170 119.853 119.914 0.182 0.000 2.392 84 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 84 V C 2.407 178.621 176.094 0.200 0.000 1.059 84 V CA 1.849 64.286 62.300 0.229 0.000 1.051 84 V CB -0.452 31.474 31.823 0.171 0.000 0.658 84 V HN 0.453 nan 8.190 nan 0.000 0.455 85 E N -0.408 119.869 120.200 0.128 0.000 2.106 85 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 85 E C 2.242 178.886 176.600 0.073 0.000 0.984 85 E CA 1.070 57.515 56.400 0.075 0.000 0.806 85 E CB -0.124 29.614 29.700 0.063 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.458 86 L N -0.113 121.183 121.223 0.122 0.000 1.994 86 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 86 L C 2.327 179.263 176.870 0.110 0.000 1.071 86 L CA 1.245 56.151 54.840 0.110 0.000 0.745 86 L CB -0.317 41.828 42.059 0.144 0.000 0.892 86 L HN 0.362 nan 8.230 nan 0.000 0.431 87 W N 0.766 122.040 121.300 -0.045 0.000 2.318 87 W HA -0.280 4.380 4.660 -0.000 0.000 0.313 87 W C 2.532 179.013 176.519 -0.064 0.000 1.221 87 W CA 1.502 58.799 57.345 -0.081 0.000 1.266 87 W CB -0.500 28.886 29.460 -0.123 0.000 1.150 87 W HN 0.174 nan 8.180 nan 0.000 0.496 88 Q N 0.601 120.211 119.800 -0.317 0.000 2.297 88 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 88 Q C 1.967 177.796 176.000 -0.286 0.000 0.981 88 Q CA 1.829 57.349 55.803 -0.472 0.000 0.876 88 Q CB -0.528 28.053 28.738 -0.262 0.000 0.921 88 Q HN 0.508 nan 8.270 nan 0.000 0.446 89 K N 1.032 121.338 120.400 -0.156 0.000 2.063 89 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 89 K C 0.413 176.945 176.600 -0.114 0.000 1.048 89 K CA 1.095 57.322 56.287 -0.099 0.000 0.928 89 K CB -0.046 32.428 32.500 -0.043 0.000 0.713 89 K HN 0.270 nan 8.250 nan 0.000 0.442 90 E N 1.204 121.325 120.200 -0.132 0.000 1.852 90 E HA 0.168 4.518 4.350 -0.000 0.000 0.276 90 E C -0.336 176.150 176.600 -0.189 0.000 1.163 90 E CA 0.143 56.478 56.400 -0.107 0.000 1.117 90 E CB 0.154 29.836 29.700 -0.030 0.000 1.124 90 E HN 0.074 nan 8.360 nan 0.000 0.458 91 I N 0.000 120.466 120.570 -0.174 0.000 2.984 91 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 91 I CA 0.000 61.193 61.300 -0.179 0.000 1.566 91 I CB 0.000 37.780 38.000 -0.367 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494