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 3b48_1_E DATA FIRST_RESID 0 DATA SEQUENCE AXKADILLVS HSKXITDGIK EXIEQXNXSE XITIHSLGGT SDGSLGSDPX DATA SEQUENCE KIIDTINEAD SDREFLIFAD LGSAVLSSEL AFDXLEEDQQ KHYHLVDAPL DATA SEQUENCE VEGAFASAIT AGVSDDLTQI LAEAQNAGKK GW 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 A N 1.693 124.438 122.820 -0.124 0.000 2.454 3 A HA 0.925 5.245 4.320 0.001 0.000 0.302 3 A C -1.464 176.050 177.584 -0.117 0.000 1.079 3 A CA -0.538 51.409 52.037 -0.149 0.000 0.731 3 A CB 1.291 20.252 19.000 -0.065 0.000 1.299 3 A HN 0.638 nan 8.150 nan 0.000 0.413 4 D N 0.561 120.882 120.400 -0.132 0.000 2.481 4 D HA 0.568 5.208 4.640 0.001 0.000 0.244 4 D C -0.789 175.635 176.300 0.206 0.000 1.057 4 D CA 0.076 54.137 54.000 0.101 0.000 0.848 4 D CB 1.640 42.632 40.800 0.321 0.000 1.388 4 D HN 0.399 nan 8.370 nan 0.000 0.475 5 I N 1.910 122.627 120.570 0.244 0.000 2.321 5 I HA 0.198 4.369 4.170 0.001 0.000 0.291 5 I C -0.775 175.549 176.117 0.344 0.000 0.998 5 I CA -0.724 60.749 61.300 0.290 0.000 1.227 5 I CB 0.767 38.869 38.000 0.170 0.000 1.368 5 I HN 0.027 nan 8.210 nan 0.000 0.466 6 L N 7.819 129.246 121.223 0.339 0.000 2.272 6 L HA 0.435 4.776 4.340 0.001 0.000 0.289 6 L C -0.358 176.667 176.870 0.259 0.000 1.032 6 L CA -0.124 54.874 54.840 0.263 0.000 0.810 6 L CB 1.052 43.197 42.059 0.143 0.000 1.205 6 L HN 0.396 nan 8.230 nan 0.000 0.422 7 L N 4.773 126.116 121.223 0.201 0.000 2.265 7 L HA 0.599 4.939 4.340 0.001 0.000 0.289 7 L C -0.658 176.293 176.870 0.134 0.000 1.033 7 L CA -0.673 54.265 54.840 0.164 0.000 0.814 7 L CB 1.199 43.319 42.059 0.101 0.000 1.203 7 L HN 0.252 nan 8.230 nan 0.000 0.423 8 V N 2.039 122.034 119.914 0.135 0.000 2.495 8 V HA 0.736 4.857 4.120 0.001 0.000 0.298 8 V C -0.097 176.048 176.094 0.085 0.000 1.031 8 V CA -0.354 62.009 62.300 0.106 0.000 0.871 8 V CB 1.640 33.523 31.823 0.100 0.000 0.988 8 V HN 0.813 nan 8.190 nan 0.000 0.432 9 S N 1.140 116.889 115.700 0.082 0.000 2.587 9 S HA 0.413 4.883 4.470 0.001 0.000 0.269 9 S C 0.364 175.046 174.600 0.137 0.000 1.154 9 S CA -0.532 57.703 58.200 0.058 0.000 0.824 9 S CB 1.363 64.596 63.200 0.056 0.000 1.118 9 S HN 0.856 nan 8.310 nan 0.000 0.462 10 H N 0.647 119.740 119.070 0.038 0.000 2.457 10 H HA 0.087 4.643 4.556 0.001 0.000 0.294 10 H C 0.777 176.122 175.328 0.030 0.000 1.064 10 H CA 0.966 57.033 56.048 0.032 0.000 1.330 10 H CB 0.241 30.020 29.762 0.027 0.000 1.395 10 H HN 0.318 nan 8.280 nan 0.000 0.541 11 S N 0.817 116.608 115.700 0.152 0.000 2.438 11 S HA 0.179 4.649 4.470 0.001 0.000 0.316 11 S C -0.094 174.549 174.600 0.072 0.000 1.084 11 S CA -0.901 57.356 58.200 0.095 0.000 1.107 11 S CB 1.078 64.322 63.200 0.074 0.000 0.981 11 S HN 0.241 nan 8.310 nan 0.000 0.466 15 T N -1.385 113.192 114.554 0.037 0.000 2.867 15 T HA -0.112 4.239 4.350 0.001 0.000 0.268 15 T C 1.240 175.960 174.700 0.034 0.000 1.057 15 T CA 1.992 64.117 62.100 0.041 0.000 1.136 15 T CB -0.295 68.609 68.868 0.060 0.000 0.874 15 T HN 0.122 nan 8.240 nan 0.000 0.466 16 D N 1.490 121.909 120.400 0.032 0.000 2.178 16 D HA 0.099 4.739 4.640 0.001 0.000 0.202 16 D C 2.357 178.667 176.300 0.017 0.000 0.974 16 D CA 1.220 55.234 54.000 0.025 0.000 0.841 16 D CB -0.837 39.978 40.800 0.024 0.000 0.953 16 D HN 0.576 nan 8.370 nan 0.000 0.478 17 G N 0.702 109.511 108.800 0.016 0.000 2.404 17 G HA2 -0.165 3.795 3.960 0.001 0.000 0.214 17 G HA3 -0.165 3.795 3.960 0.001 0.000 0.214 17 G C 1.754 176.658 174.900 0.007 0.000 1.189 17 G CA 0.284 45.389 45.100 0.009 0.000 0.789 17 G HN 0.252 nan 8.290 nan 0.000 0.533 18 I N 0.750 121.324 120.570 0.007 0.000 2.151 18 I HA -0.231 3.939 4.170 0.001 0.000 0.243 18 I C 2.686 178.814 176.117 0.018 0.000 1.080 18 I CA 1.713 63.019 61.300 0.010 0.000 1.339 18 I CB -0.227 37.771 38.000 -0.003 0.000 1.039 18 I HN 0.165 nan 8.210 nan 0.000 0.409 19 K N 1.178 121.585 120.400 0.012 0.000 2.032 19 K HA -0.159 4.161 4.320 0.001 0.000 0.209 19 K C 1.153 177.757 176.600 0.008 0.000 1.048 19 K CA 1.188 57.479 56.287 0.005 0.000 0.927 19 K CB -0.008 32.495 32.500 0.005 0.000 0.712 19 K HN 0.277 nan 8.250 nan 0.000 0.441 23 E N 1.678 121.891 120.200 0.022 0.000 2.072 23 E HA -0.096 4.255 4.350 0.001 0.000 0.190 23 E C 0.438 177.044 176.600 0.011 0.000 0.982 23 E CA 0.749 57.149 56.400 0.000 0.000 0.803 23 E CB 0.108 29.802 29.700 -0.010 0.000 0.755 23 E HN 0.370 nan 8.360 nan 0.000 0.453 32 T N 6.110 120.629 114.554 -0.059 0.000 2.794 32 T HA 0.670 5.021 4.350 0.001 0.000 0.280 32 T C -0.054 174.549 174.700 -0.162 0.000 0.987 32 T CA -0.469 61.556 62.100 -0.125 0.000 0.993 32 T CB 1.307 70.100 68.868 -0.125 0.000 0.939 32 T HN 0.186 nan 8.240 nan 0.000 0.449 33 I N 4.190 124.634 120.570 -0.209 0.000 2.315 33 I HA 0.261 4.431 4.170 0.001 0.000 0.291 33 I C 0.347 176.307 176.117 -0.262 0.000 1.006 33 I CA -0.625 60.587 61.300 -0.146 0.000 1.265 33 I CB 0.430 38.384 38.000 -0.076 0.000 1.387 33 I HN 0.608 nan 8.210 nan 0.000 0.475 34 H N 3.707 122.817 119.070 0.067 0.000 2.551 34 H HA 0.205 4.762 4.556 0.000 0.000 0.321 34 H C -0.087 175.279 175.328 0.064 0.000 1.028 34 H CA -0.444 55.647 56.048 0.071 0.000 1.215 34 H CB 2.056 31.875 29.762 0.095 0.000 1.414 34 H HN 0.496 nan 8.280 nan 0.000 0.480 35 S N 4.451 120.234 115.700 0.140 0.000 2.400 35 S HA 0.194 4.665 4.470 0.001 0.000 0.295 35 S C 0.623 175.285 174.600 0.105 0.000 1.113 35 S CA -0.700 57.561 58.200 0.102 0.000 1.064 35 S CB -0.443 62.796 63.200 0.064 0.000 0.990 35 S HN 0.554 nan 8.310 nan 0.000 0.502 36 L N 4.801 126.087 121.223 0.105 0.000 3.202 36 L HA 0.409 4.750 4.340 0.001 0.000 0.278 36 L C 1.241 178.161 176.870 0.084 0.000 1.268 36 L CA -0.668 54.228 54.840 0.092 0.000 1.034 36 L CB 0.093 42.208 42.059 0.093 0.000 1.407 36 L HN 0.710 nan 8.230 nan 0.000 0.581 37 G N -0.245 108.604 108.800 0.081 0.000 2.483 37 G HA2 0.500 4.460 3.960 0.001 0.000 0.248 37 G HA3 0.500 4.460 3.960 0.001 0.000 0.248 37 G C 0.362 175.308 174.900 0.075 0.000 1.248 37 G CA 0.634 45.784 45.100 0.084 0.000 0.838 37 G HN 0.341 nan 8.290 nan 0.000 0.566 38 G N -0.660 108.191 108.800 0.084 0.000 2.712 38 G HA2 0.189 4.149 3.960 0.001 0.000 0.683 38 G HA3 0.189 4.149 3.960 0.001 0.000 0.683 38 G C 0.015 174.941 174.900 0.044 0.000 1.320 38 G CA 0.028 45.163 45.100 0.060 0.000 0.847 38 G HN 1.038 nan 8.290 nan 0.000 0.553 39 T N -1.030 113.537 114.554 0.023 0.000 2.888 39 T HA 0.604 4.954 4.350 0.001 0.000 0.283 39 T C 2.386 177.095 174.700 0.015 0.000 1.013 39 T CA 1.237 63.344 62.100 0.012 0.000 0.938 39 T CB 0.736 69.599 68.868 -0.008 0.000 1.298 39 T HN 1.994 nan 8.240 nan 0.000 0.580 40 S N 0.913 116.619 115.700 0.010 0.000 2.374 40 S HA -0.167 4.303 4.470 0.001 0.000 0.227 40 S C 1.288 175.894 174.600 0.011 0.000 1.037 40 S CA 1.921 60.127 58.200 0.011 0.000 1.024 40 S CB -0.497 62.707 63.200 0.007 0.000 0.861 40 S HN 0.858 nan 8.310 nan 0.000 0.456 41 D N 0.128 120.533 120.400 0.008 0.000 2.358 41 D HA 0.271 4.911 4.640 0.001 0.000 0.224 41 D C 1.307 177.613 176.300 0.011 0.000 1.123 41 D CA 0.496 54.501 54.000 0.009 0.000 0.833 41 D CB -0.443 40.361 40.800 0.005 0.000 0.946 41 D HN 0.677 nan 8.370 nan 0.000 0.505 42 G N -0.047 108.762 108.800 0.015 0.000 2.179 42 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 42 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 42 G C 0.441 175.351 174.900 0.016 0.000 0.977 42 G CA 0.310 45.422 45.100 0.019 0.000 0.641 42 G HN 0.451 nan 8.290 nan 0.000 0.533 43 S N -0.212 115.493 115.700 0.007 0.000 2.617 43 S HA 0.558 5.028 4.470 0.001 0.000 0.259 43 S C 0.811 175.407 174.600 -0.007 0.000 1.301 43 S CA -0.494 57.706 58.200 -0.001 0.000 0.984 43 S CB 0.835 64.028 63.200 -0.011 0.000 0.954 43 S HN 0.439 nan 8.310 nan 0.000 0.572 44 L N 1.969 123.179 121.223 -0.020 0.000 2.477 44 L HA 0.494 4.834 4.340 0.001 0.000 0.272 44 L C 0.920 177.698 176.870 -0.154 0.000 1.157 44 L CA 0.235 55.050 54.840 -0.042 0.000 0.889 44 L CB -0.442 41.598 42.059 -0.032 0.000 1.158 44 L HN 0.917 nan 8.230 nan 0.000 0.473 45 G N 1.940 110.634 108.800 -0.176 0.000 2.337 45 G HA2 0.266 4.226 3.960 0.001 0.000 0.298 45 G HA3 0.266 4.226 3.960 0.001 0.000 0.298 45 G C -1.695 173.210 174.900 0.008 0.000 1.335 45 G CA -0.663 44.270 45.100 -0.279 0.000 0.875 45 G HN 0.414 nan 8.290 nan 0.000 0.579 46 S N -0.553 115.184 115.700 0.062 0.000 2.570 46 S HA 0.740 5.210 4.470 0.001 0.000 0.286 46 S C -1.776 172.865 174.600 0.068 0.000 1.099 46 S CA -0.535 57.739 58.200 0.122 0.000 0.913 46 S CB 2.169 65.488 63.200 0.199 0.000 1.085 46 S HN 0.771 nan 8.310 nan 0.000 0.480 47 D N 2.162 122.599 120.400 0.062 0.000 2.620 47 D HA 0.504 5.144 4.640 0.001 0.000 0.252 47 D C -2.426 173.902 176.300 0.046 0.000 1.207 47 D CA -1.573 52.452 54.000 0.042 0.000 0.884 47 D CB 1.647 42.465 40.800 0.029 0.000 1.262 47 D HN 0.111 nan 8.370 nan 0.000 0.552 51 I N 1.197 121.773 120.570 0.010 0.000 2.179 51 I HA -0.232 3.938 4.170 0.001 0.000 0.242 51 I C 1.883 177.966 176.117 -0.056 0.000 1.088 51 I CA 1.374 62.675 61.300 0.002 0.000 1.357 51 I CB -0.176 37.880 38.000 0.093 0.000 1.051 51 I HN 0.125 nan 8.210 nan 0.000 0.409 52 I N 0.869 121.411 120.570 -0.046 0.000 2.202 52 I HA -0.283 3.887 4.170 0.001 0.000 0.242 52 I C 2.072 178.128 176.117 -0.102 0.000 1.091 52 I CA 1.618 62.868 61.300 -0.084 0.000 1.368 52 I CB -0.474 37.483 38.000 -0.072 0.000 1.058 52 I HN 0.170 nan 8.210 nan 0.000 0.410 53 D N -0.047 120.311 120.400 -0.070 0.000 2.149 53 D HA -0.161 4.480 4.640 0.001 0.000 0.198 53 D C 2.244 178.498 176.300 -0.078 0.000 0.990 53 D CA 1.665 55.629 54.000 -0.059 0.000 0.839 53 D CB -0.524 40.258 40.800 -0.031 0.000 0.948 53 D HN 0.296 nan 8.370 nan 0.000 0.460 54 T N 1.354 115.842 114.554 -0.109 0.000 2.737 54 T HA -0.081 4.269 4.350 0.001 0.000 0.265 54 T C 1.975 176.525 174.700 -0.250 0.000 1.038 54 T CA 0.415 62.415 62.100 -0.167 0.000 1.144 54 T CB -0.003 68.730 68.868 -0.225 0.000 0.866 54 T HN 0.064 nan 8.240 nan 0.000 0.434 55 I N 2.346 122.695 120.570 -0.368 0.000 2.163 55 I HA -0.132 4.039 4.170 0.001 0.000 0.243 55 I C 2.085 178.048 176.117 -0.257 0.000 1.085 55 I CA 1.318 62.260 61.300 -0.597 0.000 1.347 55 I CB -1.311 36.334 38.000 -0.591 0.000 1.044 55 I HN 0.231 nan 8.210 nan 0.000 0.408 56 N N 0.613 119.221 118.700 -0.154 0.000 2.459 56 N HA -0.130 4.610 4.740 0.001 0.000 0.181 56 N C 1.620 177.113 175.510 -0.028 0.000 1.046 56 N CA 0.657 53.663 53.050 -0.074 0.000 0.904 56 N CB -0.042 38.406 38.487 -0.064 0.000 0.964 56 N HN 0.402 nan 8.380 nan 0.000 0.444 57 E N 0.298 120.484 120.200 -0.023 0.000 2.442 57 E HA 0.142 4.492 4.350 0.001 0.000 0.195 57 E C 0.411 177.048 176.600 0.062 0.000 1.030 57 E CA -0.120 56.291 56.400 0.019 0.000 0.869 57 E CB 0.301 30.015 29.700 0.024 0.000 0.857 57 E HN 0.220 nan 8.360 nan 0.000 0.505 58 A N 1.348 124.223 122.820 0.091 0.000 2.272 58 A HA 0.152 4.472 4.320 0.001 0.000 0.275 58 A C 0.154 177.827 177.584 0.148 0.000 1.096 58 A CA -0.528 51.623 52.037 0.190 0.000 0.822 58 A CB 0.408 19.670 19.000 0.436 0.000 1.088 58 A HN -0.090 nan 8.150 nan 0.000 0.495 59 D N 0.457 120.930 120.400 0.123 0.000 2.368 59 D HA 0.130 4.771 4.640 0.001 0.000 0.240 59 D C 1.416 177.756 176.300 0.067 0.000 1.169 59 D CA 0.908 54.948 54.000 0.067 0.000 0.906 59 D CB 0.799 41.614 40.800 0.025 0.000 1.187 59 D HN 0.565 nan 8.370 nan 0.000 0.435 60 S N -0.515 115.198 115.700 0.021 0.000 2.561 60 S HA -0.129 4.341 4.470 0.001 0.000 0.225 60 S C 0.615 175.137 174.600 -0.129 0.000 0.977 60 S CA 0.478 58.672 58.200 -0.010 0.000 0.926 60 S CB -0.237 62.971 63.200 0.012 0.000 0.769 60 S HN 0.459 nan 8.310 nan 0.000 0.533 61 D N 0.004 120.326 120.400 -0.130 0.000 2.363 61 D HA 0.174 4.814 4.640 0.001 0.000 0.214 61 D C 0.578 176.725 176.300 -0.254 0.000 1.093 61 D CA -0.322 53.576 54.000 -0.169 0.000 0.837 61 D CB 0.065 40.820 40.800 -0.074 0.000 0.948 61 D HN 0.223 nan 8.370 nan 0.000 0.507 62 R N 0.971 121.262 120.500 -0.349 0.000 2.532 62 R HA 0.315 4.656 4.340 0.001 0.000 0.295 62 R C -0.382 175.609 176.300 -0.515 0.000 0.968 62 R CA -0.720 55.111 56.100 -0.447 0.000 0.916 62 R CB 1.400 31.335 30.300 -0.607 0.000 1.124 62 R HN 0.088 nan 8.270 nan 0.000 0.463 63 E N 2.828 122.836 120.200 -0.320 0.000 2.229 63 E HA 0.199 4.550 4.350 0.001 0.000 0.283 63 E C -0.704 175.744 176.600 -0.255 0.000 1.030 63 E CA -0.104 56.280 56.400 -0.026 0.000 0.836 63 E CB 0.658 30.450 29.700 0.153 0.000 1.068 63 E HN 0.278 nan 8.360 nan 0.000 0.401 64 F N 2.250 122.309 119.950 0.183 0.000 2.427 64 F HA 0.341 4.868 4.527 0.000 0.000 0.346 64 F C 0.253 176.080 175.800 0.044 0.000 1.120 64 F CA -0.782 57.254 58.000 0.060 0.000 1.033 64 F CB 0.877 39.847 39.000 -0.049 0.000 1.126 64 F HN 0.125 nan 8.300 nan 0.000 0.462 65 L N 5.335 126.676 121.223 0.197 0.000 2.280 65 L HA 0.523 4.863 4.340 0.001 0.000 0.287 65 L C -0.873 175.995 176.870 -0.004 0.000 1.023 65 L CA -0.616 54.272 54.840 0.080 0.000 0.819 65 L CB 1.116 43.289 42.059 0.191 0.000 1.212 65 L HN 0.444 nan 8.230 nan 0.000 0.420 66 I N 3.745 124.149 120.570 -0.277 0.000 2.330 66 I HA 0.370 4.540 4.170 0.001 0.000 0.289 66 I C -0.458 175.424 176.117 -0.392 0.000 1.001 66 I CA 0.146 61.302 61.300 -0.240 0.000 1.193 66 I CB 0.710 38.497 38.000 -0.355 0.000 1.345 66 I HN 0.222 nan 8.210 nan 0.000 0.461 67 F N 4.867 124.821 119.950 0.007 0.000 2.443 67 F HA 0.852 5.380 4.527 0.000 0.000 0.335 67 F C 0.466 176.278 175.800 0.021 0.000 1.104 67 F CA -0.574 57.437 58.000 0.018 0.000 1.013 67 F CB 1.686 40.702 39.000 0.027 0.000 1.136 67 F HN 0.486 nan 8.300 nan 0.000 0.470 68 A N 1.564 124.484 122.820 0.168 0.000 2.527 68 A HA 0.618 4.938 4.320 0.001 0.000 0.293 68 A C -0.588 177.043 177.584 0.078 0.000 1.117 68 A CA -0.628 51.470 52.037 0.102 0.000 0.723 68 A CB 1.244 20.277 19.000 0.056 0.000 1.313 68 A HN 0.672 nan 8.150 nan 0.000 0.411 69 D N -0.317 120.101 120.400 0.031 0.000 2.805 69 D HA 0.386 5.026 4.640 0.001 0.000 0.271 69 D C 0.466 176.749 176.300 -0.028 0.000 1.166 69 D CA 1.347 55.350 54.000 0.005 0.000 1.004 69 D CB -0.416 40.379 40.800 -0.009 0.000 1.136 69 D HN 0.932 nan 8.370 nan 0.000 0.444 70 L N -5.084 116.086 121.223 -0.088 0.000 2.838 70 L HA 0.701 5.042 4.340 0.001 0.000 0.266 70 L C 0.549 177.312 176.870 -0.179 0.000 1.040 70 L CA -0.419 54.361 54.840 -0.101 0.000 0.906 70 L CB 1.350 43.361 42.059 -0.081 0.000 1.501 70 L HN 0.417 nan 8.230 nan 0.000 0.407 71 G N 1.097 109.840 108.800 -0.095 0.000 2.574 71 G HA2 -0.310 3.651 3.960 0.001 0.000 0.286 71 G HA3 -0.310 3.651 3.960 0.001 0.000 0.286 71 G C 0.871 175.781 174.900 0.016 0.000 1.212 71 G CA 1.662 46.737 45.100 -0.041 0.000 0.979 71 G HN 2.210 nan 8.290 nan 0.000 0.557 72 S N 0.389 116.183 115.700 0.158 0.000 2.469 72 S HA 0.223 4.694 4.470 0.001 0.000 0.238 72 S C 2.598 177.278 174.600 0.132 0.000 0.998 72 S CA 1.893 60.205 58.200 0.186 0.000 0.957 72 S CB -0.433 62.926 63.200 0.265 0.000 0.764 72 S HN 2.081 nan 8.310 nan 0.000 0.514 73 A N 1.479 124.339 122.820 0.067 0.000 1.933 73 A HA 0.077 4.398 4.320 0.001 0.000 0.218 73 A C 2.374 179.985 177.584 0.045 0.000 1.175 73 A CA 1.626 53.694 52.037 0.051 0.000 0.628 73 A CB -1.024 17.962 19.000 -0.024 0.000 0.814 73 A HN 0.471 nan 8.150 nan 0.000 0.444 74 V N -0.348 119.578 119.914 0.020 0.000 2.270 74 V HA -0.200 3.921 4.120 0.001 0.000 0.245 74 V C 2.449 178.568 176.094 0.042 0.000 1.043 74 V CA 1.829 64.145 62.300 0.027 0.000 1.014 74 V CB -0.832 30.997 31.823 0.010 0.000 0.645 74 V HN 0.553 nan 8.190 nan 0.000 0.447 75 L N 0.423 121.672 121.223 0.044 0.000 1.970 75 L HA -0.172 4.169 4.340 0.001 0.000 0.212 75 L C 2.593 179.498 176.870 0.059 0.000 1.071 75 L CA 2.301 57.169 54.840 0.047 0.000 0.751 75 L CB -1.062 41.025 42.059 0.045 0.000 0.889 75 L HN 0.311 nan 8.230 nan 0.000 0.432 76 S N -0.795 114.947 115.700 0.069 0.000 2.380 76 S HA -0.241 4.230 4.470 0.001 0.000 0.229 76 S C 2.032 176.690 174.600 0.097 0.000 1.043 76 S CA 1.605 59.850 58.200 0.075 0.000 1.038 76 S CB -0.483 62.766 63.200 0.082 0.000 0.872 76 S HN 0.582 nan 8.310 nan 0.000 0.456 77 S N 1.113 116.879 115.700 0.111 0.000 2.368 77 S HA -0.123 4.347 4.470 0.001 0.000 0.225 77 S C 1.870 176.599 174.600 0.215 0.000 1.030 77 S CA 1.085 59.387 58.200 0.171 0.000 0.999 77 S CB -0.281 62.990 63.200 0.118 0.000 0.844 77 S HN 0.600 nan 8.310 nan 0.000 0.459 78 E N 0.829 121.102 120.200 0.121 0.000 2.106 78 E HA -0.034 4.317 4.350 0.001 0.000 0.192 78 E C 1.962 178.606 176.600 0.072 0.000 0.984 78 E CA 0.752 57.203 56.400 0.086 0.000 0.806 78 E CB -0.223 29.499 29.700 0.037 0.000 0.750 78 E HN 0.409 nan 8.360 nan 0.000 0.458 79 L N 0.590 121.848 121.223 0.059 0.000 2.156 79 L HA -0.070 4.270 4.340 0.001 0.000 0.208 79 L C 2.499 179.368 176.870 -0.002 0.000 1.095 79 L CA 0.625 55.483 54.840 0.031 0.000 0.770 79 L CB -0.304 41.771 42.059 0.027 0.000 0.914 79 L HN 0.136 nan 8.230 nan 0.000 0.439 80 A N -0.326 122.494 122.820 0.001 0.000 2.067 80 A HA -0.248 4.073 4.320 0.001 0.000 0.219 80 A C 2.105 179.503 177.584 -0.309 0.000 1.158 80 A CA 1.064 53.056 52.037 -0.074 0.000 0.661 80 A CB -0.701 18.334 19.000 0.058 0.000 0.801 80 A HN 0.435 nan 8.150 nan 0.000 0.452 81 F N 1.134 120.733 119.950 -0.585 0.000 2.134 81 F HA -0.082 4.445 4.527 0.001 0.000 0.299 81 F C 0.881 176.446 175.800 -0.392 0.000 1.097 81 F CA 0.991 58.522 58.000 -0.782 0.000 1.264 81 F CB -0.072 38.587 39.000 -0.568 0.000 1.001 81 F HN 0.166 nan 8.300 nan 0.000 0.479 85 E N 0.752 120.842 120.200 -0.183 0.000 2.319 85 E HA 0.103 4.454 4.350 0.001 0.000 0.268 85 E C 0.364 176.866 176.600 -0.164 0.000 1.050 85 E CA -0.235 56.080 56.400 -0.143 0.000 0.878 85 E CB 1.604 31.252 29.700 -0.086 0.000 1.066 85 E HN 0.630 nan 8.360 nan 0.000 0.406 86 E N 1.712 121.829 120.200 -0.137 0.000 2.108 86 E HA -0.274 4.076 4.350 0.001 0.000 0.203 86 E C 0.141 176.687 176.600 -0.090 0.000 1.022 86 E CA 2.229 58.554 56.400 -0.125 0.000 0.823 86 E CB 0.113 29.766 29.700 -0.078 0.000 0.744 86 E HN 0.435 nan 8.360 nan 0.000 0.456 87 D N -0.450 119.923 120.400 -0.046 0.000 2.363 87 D HA -0.088 4.553 4.640 0.001 0.000 0.220 87 D C 1.506 177.845 176.300 0.065 0.000 0.994 87 D CA 0.512 54.515 54.000 0.005 0.000 0.890 87 D CB 0.051 40.866 40.800 0.026 0.000 0.906 87 D HN 0.345 nan 8.370 nan 0.000 0.530 88 Q N -0.053 119.759 119.800 0.020 0.000 2.373 88 Q HA 0.066 4.407 4.340 0.001 0.000 0.210 88 Q C 1.756 177.790 176.000 0.056 0.000 0.913 88 Q CA 0.222 56.079 55.803 0.090 0.000 0.911 88 Q CB 0.099 28.830 28.738 -0.011 0.000 1.040 88 Q HN 0.338 nan 8.270 nan 0.000 0.521 89 Q N 1.449 121.184 119.800 -0.108 0.000 2.170 89 Q HA -0.144 4.196 4.340 0.001 0.000 0.203 89 Q C 1.946 177.979 176.000 0.055 0.000 0.976 89 Q CA 1.121 56.829 55.803 -0.159 0.000 0.858 89 Q CB -0.067 28.387 28.738 -0.473 0.000 0.907 89 Q HN 0.207 nan 8.270 nan 0.000 0.433 90 K N 0.160 120.527 120.400 -0.056 0.000 2.515 90 K HA -0.150 4.171 4.320 0.001 0.000 0.196 90 K C 0.389 176.826 176.600 -0.273 0.000 1.038 90 K CA 1.188 57.388 56.287 -0.145 0.000 0.967 90 K CB 0.174 32.538 32.500 -0.227 0.000 0.780 90 K HN 0.374 nan 8.250 nan 0.000 0.483 91 H N -0.865 118.228 119.070 0.039 0.000 2.672 91 H HA 0.080 4.637 4.556 0.001 0.000 0.277 91 H C -0.855 174.400 175.328 -0.121 0.000 1.074 91 H CA -0.401 55.658 56.048 0.019 0.000 1.173 91 H CB -0.024 29.868 29.762 0.217 0.000 1.558 91 H HN 0.133 nan 8.280 nan 0.000 0.539 92 Y N 2.841 123.012 120.300 -0.216 0.000 2.434 92 Y HA 0.206 4.756 4.550 0.000 0.000 0.341 92 Y C -0.393 175.343 175.900 -0.273 0.000 0.965 92 Y CA -0.719 57.324 58.100 -0.095 0.000 1.205 92 Y CB 0.253 38.792 38.460 0.131 0.000 1.121 92 Y HN 0.097 nan 8.280 nan 0.000 0.507 93 H N 7.881 126.946 119.070 -0.009 0.000 2.718 93 H HA 0.260 4.817 4.556 0.001 0.000 0.295 93 H C -0.681 174.520 175.328 -0.211 0.000 1.051 93 H CA -0.685 55.332 56.048 -0.051 0.000 1.260 93 H CB 0.938 30.680 29.762 -0.033 0.000 1.403 93 H HN 0.668 nan 8.280 nan 0.000 0.488 94 L N 3.573 124.753 121.223 -0.073 0.000 2.433 94 L HA 0.076 4.417 4.340 0.001 0.000 0.275 94 L C 0.259 177.018 176.870 -0.184 0.000 1.128 94 L CA -0.420 54.334 54.840 -0.143 0.000 0.875 94 L CB 0.411 42.446 42.059 -0.039 0.000 1.171 94 L HN 0.241 nan 8.230 nan 0.000 0.463 95 V N 2.576 122.263 119.914 -0.378 0.000 2.364 95 V HA 0.092 4.212 4.120 0.001 0.000 0.272 95 V C 0.210 176.143 176.094 -0.269 0.000 1.036 95 V CA -0.606 61.450 62.300 -0.406 0.000 0.880 95 V CB 1.340 32.652 31.823 -0.852 0.000 0.991 95 V HN 0.589 nan 8.190 nan 0.000 0.460 96 D N 4.677 125.003 120.400 -0.123 0.000 2.416 96 D HA 0.515 5.156 4.640 0.001 0.000 0.240 96 D C -0.036 176.262 176.300 -0.003 0.000 1.250 96 D CA 0.432 54.400 54.000 -0.053 0.000 0.967 96 D CB 0.744 41.523 40.800 -0.035 0.000 1.059 96 D HN 0.785 nan 8.370 nan 0.000 0.512 97 A N 3.935 126.781 122.820 0.044 0.000 2.604 97 A HA 0.589 4.909 4.320 0.001 0.000 0.295 97 A C -2.707 174.969 177.584 0.152 0.000 1.067 97 A CA -1.238 50.875 52.037 0.127 0.000 0.683 97 A CB 1.231 20.385 19.000 0.257 0.000 1.281 97 A HN 0.278 nan 8.150 nan 0.000 0.407 98 P HA 0.034 nan 4.420 nan 0.000 0.261 98 P C 1.018 178.395 177.300 0.129 0.000 1.173 98 P CA -0.087 63.067 63.100 0.090 0.000 0.760 98 P CB 0.422 32.151 31.700 0.049 0.000 0.783 99 L N 6.008 127.296 121.223 0.108 0.000 1.956 99 L HA -0.223 4.117 4.340 0.001 0.000 0.216 99 L C 2.139 179.003 176.870 -0.009 0.000 1.073 99 L CA 2.071 56.972 54.840 0.102 0.000 0.762 99 L CB -1.177 40.927 42.059 0.075 0.000 0.889 99 L HN 0.197 nan 8.230 nan 0.000 0.433 100 V N -0.337 119.570 119.914 -0.012 0.000 2.237 100 V HA -0.262 3.859 4.120 0.001 0.000 0.245 100 V C 2.520 178.592 176.094 -0.036 0.000 1.046 100 V CA 2.120 64.397 62.300 -0.038 0.000 1.007 100 V CB -0.770 31.030 31.823 -0.038 0.000 0.638 100 V HN 0.470 nan 8.190 nan 0.000 0.445 101 E N 0.611 120.800 120.200 -0.018 0.000 2.152 101 E HA -0.004 4.347 4.350 0.001 0.000 0.192 101 E C 2.228 178.850 176.600 0.036 0.000 0.983 101 E CA 1.036 57.441 56.400 0.009 0.000 0.818 101 E CB -0.631 29.060 29.700 -0.014 0.000 0.758 101 E HN 0.578 nan 8.360 nan 0.000 0.467 102 G N 0.930 109.743 108.800 0.022 0.000 2.414 102 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 102 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 102 G C 1.701 176.456 174.900 -0.242 0.000 1.188 102 G CA 0.800 45.949 45.100 0.083 0.000 0.783 102 G HN 0.371 nan 8.290 nan 0.000 0.537 103 A N 0.425 122.784 122.820 -0.767 0.000 1.883 103 A HA -0.003 4.318 4.320 0.001 0.000 0.217 103 A C 2.206 179.554 177.584 -0.393 0.000 1.186 103 A CA 1.739 53.122 52.037 -1.090 0.000 0.624 103 A CB -0.662 17.831 19.000 -0.845 0.000 0.822 103 A HN 0.402 nan 8.150 nan 0.000 0.444 104 F N 0.877 120.654 119.950 -0.288 0.000 2.069 104 F HA -0.113 4.415 4.527 0.001 0.000 0.298 104 F C 2.593 178.321 175.800 -0.121 0.000 1.113 104 F CA 1.584 59.485 58.000 -0.165 0.000 1.214 104 F CB -0.510 38.419 39.000 -0.119 0.000 0.978 104 F HN 0.253 nan 8.300 nan 0.000 0.474 105 A N -0.593 122.244 122.820 0.028 0.000 1.908 105 A HA -0.193 4.128 4.320 0.001 0.000 0.218 105 A C 2.341 179.863 177.584 -0.103 0.000 1.181 105 A CA 2.131 54.150 52.037 -0.031 0.000 0.627 105 A CB -1.322 17.712 19.000 0.057 0.000 0.818 105 A HN 0.464 nan 8.150 nan 0.000 0.445 106 S N -0.241 115.418 115.700 -0.068 0.000 2.368 106 S HA -0.075 4.396 4.470 0.001 0.000 0.225 106 S C 2.326 176.865 174.600 -0.101 0.000 1.030 106 S CA 1.238 59.426 58.200 -0.019 0.000 0.999 106 S CB -0.520 62.773 63.200 0.154 0.000 0.844 106 S HN 0.828 nan 8.310 nan 0.000 0.459 107 A N 1.175 123.875 122.820 -0.200 0.000 1.940 107 A HA -0.092 4.228 4.320 0.001 0.000 0.219 107 A C 2.081 179.515 177.584 -0.250 0.000 1.176 107 A CA 1.318 53.220 52.037 -0.224 0.000 0.631 107 A CB -0.649 18.177 19.000 -0.290 0.000 0.814 107 A HN 0.502 nan 8.150 nan 0.000 0.446 108 I N -1.016 119.350 120.570 -0.341 0.000 2.333 108 I HA -0.163 4.007 4.170 0.001 0.000 0.246 108 I C 2.492 178.514 176.117 -0.158 0.000 1.106 108 I CA 1.620 62.746 61.300 -0.290 0.000 1.411 108 I CB -0.388 37.393 38.000 -0.365 0.000 1.082 108 I HN 0.253 nan 8.210 nan 0.000 0.420 109 T N 0.802 115.283 114.554 -0.122 0.000 2.821 109 T HA -0.100 4.250 4.350 0.001 0.000 0.267 109 T C 1.987 176.648 174.700 -0.064 0.000 1.046 109 T CA 1.273 63.329 62.100 -0.073 0.000 1.139 109 T CB -0.230 68.610 68.868 -0.047 0.000 0.871 109 T HN 0.438 nan 8.240 nan 0.000 0.454 110 A N 1.269 124.047 122.820 -0.069 0.000 1.972 110 A HA 0.148 4.468 4.320 0.001 0.000 0.219 110 A C 2.438 179.984 177.584 -0.062 0.000 1.169 110 A CA 1.548 53.550 52.037 -0.058 0.000 0.635 110 A CB -1.000 17.968 19.000 -0.053 0.000 0.810 110 A HN 0.512 nan 8.150 nan 0.000 0.446 111 G N -1.419 107.335 108.800 -0.077 0.000 2.920 111 G HA2 0.248 4.208 3.960 0.001 0.000 0.208 111 G HA3 0.248 4.208 3.960 0.001 0.000 0.208 111 G C 0.754 175.620 174.900 -0.056 0.000 1.159 111 G CA 1.055 46.114 45.100 -0.068 0.000 0.784 111 G HN 0.435 nan 8.290 nan 0.000 0.535 112 V N -0.852 119.030 119.914 -0.053 0.000 3.451 112 V HA 0.349 4.469 4.120 0.001 0.000 0.288 112 V C 0.440 176.513 176.094 -0.035 0.000 1.502 112 V CA 0.346 62.621 62.300 -0.042 0.000 1.026 112 V CB 0.642 32.440 31.823 -0.042 0.000 0.840 112 V HN 0.277 nan 8.190 nan 0.000 0.437 113 S N -0.160 115.517 115.700 -0.038 0.000 2.533 113 S HA 0.488 4.959 4.470 0.001 0.000 0.271 113 S C -1.051 173.529 174.600 -0.034 0.000 1.143 113 S CA -0.428 57.752 58.200 -0.033 0.000 0.891 113 S CB 2.204 65.385 63.200 -0.032 0.000 1.105 113 S HN 0.159 nan 8.310 nan 0.000 0.468 114 D N 2.082 122.464 120.400 -0.030 0.000 2.402 114 D HA 0.211 4.852 4.640 0.001 0.000 0.216 114 D C -0.667 175.614 176.300 -0.031 0.000 1.128 114 D CA 0.160 54.142 54.000 -0.030 0.000 0.833 114 D CB 0.405 41.191 40.800 -0.023 0.000 0.971 114 D HN 0.618 nan 8.370 nan 0.000 0.503 115 D N 0.922 121.301 120.400 -0.034 0.000 2.412 115 D HA 0.033 4.674 4.640 0.001 0.000 0.224 115 D C 1.262 177.530 176.300 -0.054 0.000 1.093 115 D CA -0.562 53.416 54.000 -0.037 0.000 0.850 115 D CB 0.930 41.712 40.800 -0.029 0.000 1.046 115 D HN -0.255 nan 8.370 nan 0.000 0.507 116 L N 3.829 125.007 121.223 -0.074 0.000 1.990 116 L HA -0.140 4.200 4.340 0.001 0.000 0.213 116 L C 2.215 179.017 176.870 -0.112 0.000 1.072 116 L CA 2.304 57.067 54.840 -0.128 0.000 0.755 116 L CB -1.387 40.557 42.059 -0.192 0.000 0.889 116 L HN 0.689 nan 8.230 nan 0.000 0.432 117 T N -2.093 112.413 114.554 -0.080 0.000 2.833 117 T HA -0.218 4.132 4.350 0.001 0.000 0.269 117 T C 1.849 176.524 174.700 -0.041 0.000 1.054 117 T CA 1.735 63.800 62.100 -0.058 0.000 1.135 117 T CB -0.042 68.803 68.868 -0.039 0.000 0.869 117 T HN 0.526 nan 8.240 nan 0.000 0.466 118 Q N -0.097 119.681 119.800 -0.036 0.000 2.016 118 Q HA 0.031 4.371 4.340 0.001 0.000 0.200 118 Q C 2.409 178.396 176.000 -0.023 0.000 0.978 118 Q CA 1.784 57.571 55.803 -0.026 0.000 0.833 118 Q CB -0.260 28.464 28.738 -0.024 0.000 0.895 118 Q HN 0.573 nan 8.270 nan 0.000 0.427 119 I N 0.796 121.348 120.570 -0.030 0.000 2.113 119 I HA -0.367 3.803 4.170 0.001 0.000 0.242 119 I C 2.197 178.317 176.117 0.006 0.000 1.064 119 I CA 1.324 62.614 61.300 -0.016 0.000 1.320 119 I CB -0.392 37.592 38.000 -0.027 0.000 1.028 119 I HN 0.251 nan 8.210 nan 0.000 0.406 120 L N 0.286 121.499 121.223 -0.016 0.000 2.042 120 L HA -0.253 4.087 4.340 0.001 0.000 0.210 120 L C 2.879 179.754 176.870 0.008 0.000 1.076 120 L CA 1.444 56.279 54.840 -0.009 0.000 0.749 120 L CB -0.923 41.108 42.059 -0.046 0.000 0.893 120 L HN 0.307 nan 8.230 nan 0.000 0.432 121 A N 0.146 122.965 122.820 -0.002 0.000 1.883 121 A HA -0.247 4.074 4.320 0.001 0.000 0.217 121 A C 2.130 179.722 177.584 0.013 0.000 1.186 121 A CA 1.928 53.966 52.037 0.001 0.000 0.624 121 A CB -0.483 18.513 19.000 -0.007 0.000 0.822 121 A HN 0.364 nan 8.150 nan 0.000 0.444 122 E N -0.380 119.829 120.200 0.016 0.000 2.204 122 E HA 0.023 4.374 4.350 0.001 0.000 0.194 122 E C 2.124 178.751 176.600 0.044 0.000 0.989 122 E CA 1.025 57.438 56.400 0.021 0.000 0.824 122 E CB -0.268 29.439 29.700 0.012 0.000 0.756 122 E HN 0.608 nan 8.360 nan 0.000 0.477 123 A N 0.292 123.156 122.820 0.074 0.000 1.897 123 A HA -0.213 4.107 4.320 0.001 0.000 0.215 123 A C 2.030 179.679 177.584 0.107 0.000 1.181 123 A CA 1.247 53.364 52.037 0.134 0.000 0.620 123 A CB -0.386 18.769 19.000 0.259 0.000 0.821 123 A HN 0.122 nan 8.150 nan 0.000 0.443 124 Q N -0.342 119.498 119.800 0.067 0.000 2.077 124 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 124 Q C 2.163 178.182 176.000 0.031 0.000 0.989 124 Q CA 2.593 58.421 55.803 0.041 0.000 0.853 124 Q CB -0.706 28.043 28.738 0.018 0.000 0.907 124 Q HN 0.862 nan 8.270 nan 0.000 0.418 125 N N -0.271 118.443 118.700 0.024 0.000 2.463 125 N HA 0.368 5.108 4.740 0.001 0.000 0.181 125 N C 0.639 176.152 175.510 0.005 0.000 1.078 125 N CA 0.551 53.607 53.050 0.010 0.000 0.902 125 N CB -0.202 38.288 38.487 0.004 0.000 0.970 125 N HN 0.406 nan 8.380 nan 0.000 0.451 126 A N -1.323 121.508 122.820 0.019 0.000 2.409 126 A HA 0.523 4.843 4.320 0.001 0.000 0.246 126 A C 1.939 179.518 177.584 -0.008 0.000 1.099 126 A CA 0.646 52.690 52.037 0.011 0.000 0.789 126 A CB -0.474 18.550 19.000 0.040 0.000 1.053 126 A HN 1.715 nan 8.150 nan 0.000 0.503 127 G N -0.649 108.128 108.800 -0.038 0.000 2.199 127 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 127 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 127 G C 0.251 175.100 174.900 -0.086 0.000 0.982 127 G CA 0.850 45.917 45.100 -0.055 0.000 0.632 127 G HN 0.858 nan 8.290 nan 0.000 0.529 128 K N 0.173 120.517 120.400 -0.094 0.000 2.118 128 K HA 0.619 4.939 4.320 0.001 0.000 0.267 128 K C 0.812 177.270 176.600 -0.237 0.000 0.991 128 K CA -0.534 55.679 56.287 -0.124 0.000 0.916 128 K CB 0.865 33.321 32.500 -0.073 0.000 1.041 128 K HN 0.047 nan 8.250 nan 0.000 0.455 129 K N 0.690 120.871 120.400 -0.364 0.000 2.477 129 K HA 0.149 4.470 4.320 0.001 0.000 0.208 129 K C 0.404 176.624 176.600 -0.633 0.000 1.117 129 K CA 0.312 56.169 56.287 -0.717 0.000 1.039 129 K CB 1.428 33.011 32.500 -1.528 0.000 0.937 129 K HN 0.956 nan 8.250 nan 0.000 0.570 130 G N 1.917 110.557 108.800 -0.267 0.000 2.212 130 G HA2 -0.193 3.767 3.960 0.001 0.000 0.255 130 G HA3 -0.193 3.767 3.960 0.001 0.000 0.255 130 G C -0.576 174.423 174.900 0.166 0.000 1.062 130 G CA 0.008 45.072 45.100 -0.059 0.000 0.815 130 G HN 0.091 nan 8.290 nan 0.000 0.497 131 W N 0.000 121.299 121.300 -0.001 0.000 2.388 131 W HA 0.000 4.661 4.660 0.001 0.000 0.303 131 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 131 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 131 W HN 0.000 nan 8.180 nan 0.000 0.535