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 2hze_1_B DATA FIRST_RESID -1 DATA SEQUENCE HQMAEEFVQQ RLANNKVTIF VKYTXPFCRN ALDILNKFSF KRGAYEIVDI DATA SEQUENCE KEFKPENELR DYFEQITGGK TVPRIFFGKT SIGGYSDLLE IDNMDALGDI DATA SEQUENCE LSSIGVLRT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.320 175.328 -0.013 0.000 0.993 -1 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 -1 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 0 Q N 5.498 125.106 119.800 -0.321 0.000 2.289 0 Q HA 0.190 4.536 4.340 0.010 0.000 0.273 0 Q C 0.039 175.777 176.000 -0.437 0.000 1.029 0 Q CA -0.543 55.122 55.803 -0.230 0.000 0.896 0 Q CB 0.566 29.292 28.738 -0.019 0.000 1.182 0 Q HN 0.453 nan 8.270 nan 0.000 0.385 1 M N 2.620 122.081 119.600 -0.230 0.000 2.248 1 M HA 0.034 4.520 4.480 0.010 0.000 0.337 1 M C 0.985 177.186 176.300 -0.166 0.000 1.121 1 M CA 0.367 55.580 55.300 -0.145 0.000 1.155 1 M CB 0.452 33.000 32.600 -0.086 0.000 1.514 1 M HN 0.914 nan 8.290 nan 0.000 0.452 2 A N 2.398 125.033 122.820 -0.308 0.000 1.940 2 A HA -0.191 4.135 4.320 0.010 0.000 0.219 2 A C 1.993 179.049 177.584 -0.881 0.000 1.176 2 A CA 2.051 53.601 52.037 -0.812 0.000 0.631 2 A CB -0.708 17.816 19.000 -0.793 0.000 0.814 2 A HN 0.941 nan 8.150 nan 0.000 0.446 3 E N -0.081 119.499 120.200 -1.033 0.000 2.097 3 E HA -0.288 4.068 4.350 0.010 0.000 0.196 3 E C 2.002 178.319 176.600 -0.472 0.000 1.000 3 E CA 1.720 57.459 56.400 -1.102 0.000 0.804 3 E CB -0.192 29.149 29.700 -0.597 0.000 0.740 3 E HN 0.783 nan 8.360 nan 0.000 0.454 4 E N -0.622 119.413 120.200 -0.276 0.000 2.072 4 E HA -0.193 4.163 4.350 0.010 0.000 0.190 4 E C 1.943 178.489 176.600 -0.091 0.000 0.982 4 E CA 0.895 57.218 56.400 -0.130 0.000 0.803 4 E CB -0.331 29.334 29.700 -0.059 0.000 0.755 4 E HN 0.380 nan 8.360 nan 0.000 0.453 5 F N 1.275 121.099 119.950 -0.210 0.000 2.091 5 F HA -0.254 4.280 4.527 0.012 0.000 0.299 5 F C 1.945 177.685 175.800 -0.101 0.000 1.103 5 F CA 1.627 59.546 58.000 -0.136 0.000 1.228 5 F CB -0.424 38.439 39.000 -0.228 0.000 0.984 5 F HN -0.089 nan 8.300 nan 0.000 0.477 6 V N 0.199 119.946 119.914 -0.278 0.000 2.283 6 V HA -0.234 3.892 4.120 0.010 0.000 0.243 6 V C 2.423 178.415 176.094 -0.170 0.000 1.039 6 V CA 1.872 64.024 62.300 -0.247 0.000 1.016 6 V CB -0.730 30.982 31.823 -0.185 0.000 0.650 6 V HN 0.295 nan 8.190 nan 0.000 0.449 7 Q N 0.371 120.083 119.800 -0.146 0.000 2.226 7 Q HA -0.228 4.118 4.340 0.010 0.000 0.204 7 Q C 2.299 178.239 176.000 -0.099 0.000 0.975 7 Q CA 1.756 57.502 55.803 -0.096 0.000 0.866 7 Q CB -0.443 28.263 28.738 -0.053 0.000 0.915 7 Q HN 0.899 nan 8.270 nan 0.000 0.440 8 Q N -0.050 119.677 119.800 -0.123 0.000 2.297 8 Q HA -0.073 4.274 4.340 0.010 0.000 0.204 8 Q C 1.259 177.184 176.000 -0.126 0.000 0.962 8 Q CA 0.660 56.399 55.803 -0.107 0.000 0.879 8 Q CB 0.130 28.811 28.738 -0.096 0.000 0.947 8 Q HN 0.118 nan 8.270 nan 0.000 0.462 9 R N 0.452 120.851 120.500 -0.167 0.000 2.276 9 R HA 0.275 4.621 4.340 0.010 0.000 0.196 9 R C 0.673 176.890 176.300 -0.138 0.000 0.961 9 R CA 0.147 56.140 56.100 -0.179 0.000 1.024 9 R CB -0.024 30.114 30.300 -0.269 0.000 0.940 9 R HN 0.286 nan 8.270 nan 0.000 0.480 10 L N 0.657 121.812 121.223 -0.113 0.000 2.421 10 L HA 0.534 4.880 4.340 0.010 0.000 0.263 10 L C 0.259 177.110 176.870 -0.033 0.000 1.122 10 L CA -0.651 54.143 54.840 -0.077 0.000 0.804 10 L CB 1.113 43.116 42.059 -0.093 0.000 1.150 10 L HN -0.038 nan 8.230 nan 0.000 0.457 11 A N 0.955 123.777 122.820 0.003 0.000 2.609 11 A HA 0.378 4.705 4.320 0.010 0.000 0.291 11 A C 0.060 177.668 177.584 0.040 0.000 1.096 11 A CA -0.681 51.364 52.037 0.014 0.000 0.684 11 A CB 1.234 20.236 19.000 0.003 0.000 1.282 11 A HN 0.668 nan 8.150 nan 0.000 0.412 12 N N 0.254 118.976 118.700 0.036 0.000 2.166 12 N HA -0.102 4.644 4.740 0.010 0.000 0.186 12 N C -0.033 175.506 175.510 0.047 0.000 1.019 12 N CA 1.622 54.699 53.050 0.046 0.000 0.856 12 N CB -0.171 38.337 38.487 0.035 0.000 0.993 12 N HN 0.676 nan 8.380 nan 0.000 0.426 13 N N 0.360 119.082 118.700 0.036 0.000 3.114 13 N HA 0.192 4.938 4.740 0.010 0.000 0.289 13 N C -0.936 174.596 175.510 0.038 0.000 1.519 13 N CA -0.177 52.892 53.050 0.031 0.000 1.026 13 N CB 1.013 39.514 38.487 0.023 0.000 1.306 13 N HN 0.060 nan 8.380 nan 0.000 0.495 14 K N 0.383 120.813 120.400 0.050 0.000 2.557 14 K HA 0.406 4.732 4.320 0.010 0.000 0.261 14 K C -1.737 174.916 176.600 0.089 0.000 0.932 14 K CA -0.626 55.693 56.287 0.053 0.000 0.829 14 K CB 1.883 34.403 32.500 0.034 0.000 1.358 14 K HN -0.084 nan 8.250 nan 0.000 0.430 15 V N 2.706 122.666 119.914 0.076 0.000 2.394 15 V HA 0.449 4.576 4.120 0.010 0.000 0.282 15 V C -0.622 175.583 176.094 0.184 0.000 1.031 15 V CA -0.319 62.085 62.300 0.173 0.000 0.881 15 V CB 1.666 33.508 31.823 0.033 0.000 0.982 15 V HN 0.827 nan 8.190 nan 0.000 0.451 16 T N 6.450 121.130 114.554 0.209 0.000 2.841 16 T HA 0.596 4.953 4.350 0.010 0.000 0.285 16 T C -0.601 174.157 174.700 0.098 0.000 0.991 16 T CA -0.176 61.935 62.100 0.018 0.000 0.966 16 T CB 1.444 70.245 68.868 -0.112 0.000 0.962 16 T HN 0.549 nan 8.240 nan 0.000 0.438 17 I N 3.207 123.733 120.570 -0.072 0.000 2.436 17 I HA 0.615 4.791 4.170 0.010 0.000 0.289 17 I C -1.524 174.494 176.117 -0.165 0.000 1.010 17 I CA -1.214 60.103 61.300 0.029 0.000 1.098 17 I CB 0.941 39.018 38.000 0.128 0.000 1.266 17 I HN 0.516 nan 8.210 nan 0.000 0.434 18 F N 7.237 127.234 119.950 0.078 0.000 2.415 18 F HA 0.599 5.133 4.527 0.011 0.000 0.348 18 F C 0.135 175.936 175.800 0.002 0.000 1.119 18 F CA -0.430 57.619 58.000 0.081 0.000 1.069 18 F CB 1.698 40.830 39.000 0.219 0.000 1.124 18 F HN 0.251 nan 8.300 nan 0.000 0.472 19 V N -0.043 119.920 119.914 0.081 0.000 3.181 19 V HA 0.658 4.784 4.120 0.010 0.000 0.308 19 V C -1.193 174.850 176.094 -0.085 0.000 1.214 19 V CA -1.352 60.911 62.300 -0.061 0.000 1.053 19 V CB 2.271 33.930 31.823 -0.274 0.000 1.069 19 V HN 0.632 nan 8.190 nan 0.000 0.441 20 K N 0.566 120.913 120.400 -0.089 0.000 2.244 20 K HA 0.523 4.849 4.320 0.010 0.000 0.260 20 K C -0.494 176.045 176.600 -0.102 0.000 0.951 20 K CA -0.649 55.605 56.287 -0.056 0.000 0.826 20 K CB 1.841 34.364 32.500 0.038 0.000 1.108 20 K HN 0.747 nan 8.250 nan 0.000 0.433 21 Y N 0.866 121.198 120.300 0.052 0.000 2.439 21 Y HA -0.159 4.397 4.550 0.011 0.000 0.292 21 Y C 1.588 177.497 175.900 0.014 0.000 1.130 21 Y CA 0.598 58.716 58.100 0.030 0.000 1.254 21 Y CB -0.258 38.217 38.460 0.025 0.000 1.000 21 Y HN 0.604 nan 8.280 nan 0.000 0.554 25 F N 0.010 119.863 119.950 -0.162 0.000 2.407 25 F HA -0.015 4.516 4.527 0.007 0.000 0.299 25 F C 2.199 177.789 175.800 -0.349 0.000 1.097 25 F CA 0.422 58.206 58.000 -0.360 0.000 1.422 25 F CB -0.967 37.919 39.000 -0.190 0.000 1.067 25 F HN 0.032 nan 8.300 nan 0.000 0.539 26 C N -0.187 119.098 119.300 -0.024 0.000 2.432 26 C HA -0.172 4.294 4.460 0.010 0.000 0.277 26 C C 2.935 177.913 174.990 -0.021 0.000 1.249 26 C CA 1.077 60.085 59.018 -0.016 0.000 1.725 26 C CB -1.025 26.700 27.740 -0.024 0.000 2.028 26 C HN 0.456 nan 8.230 nan 0.000 0.477 27 R N 1.410 121.892 120.500 -0.031 0.000 2.103 27 R HA -0.146 4.200 4.340 0.010 0.000 0.242 27 R C 1.813 178.097 176.300 -0.027 0.000 1.142 27 R CA 2.196 58.294 56.100 -0.002 0.000 0.960 27 R CB -0.351 29.938 30.300 -0.019 0.000 0.858 27 R HN 0.516 nan 8.270 nan 0.000 0.439 28 N N 0.262 118.877 118.700 -0.142 0.000 2.084 28 N HA -0.115 4.631 4.740 0.010 0.000 0.190 28 N C 1.538 177.038 175.510 -0.018 0.000 1.030 28 N CA 1.687 54.646 53.050 -0.151 0.000 0.849 28 N CB -0.508 37.698 38.487 -0.468 0.000 1.012 28 N HN 0.379 nan 8.380 nan 0.000 0.423 29 A N 0.967 123.751 122.820 -0.060 0.000 1.902 29 A HA -0.058 4.268 4.320 0.010 0.000 0.217 29 A C 2.265 179.967 177.584 0.198 0.000 1.181 29 A CA 0.989 53.146 52.037 0.201 0.000 0.623 29 A CB -0.805 18.328 19.000 0.222 0.000 0.818 29 A HN 0.232 nan 8.150 nan 0.000 0.443 30 L N -0.550 120.767 121.223 0.156 0.000 2.083 30 L HA -0.197 4.149 4.340 0.010 0.000 0.209 30 L C 2.027 179.018 176.870 0.202 0.000 1.083 30 L CA 1.378 56.343 54.840 0.208 0.000 0.752 30 L CB -0.686 41.486 42.059 0.188 0.000 0.899 30 L HN 0.292 nan 8.230 nan 0.000 0.433 31 D N 0.268 120.759 120.400 0.152 0.000 2.144 31 D HA -0.137 4.509 4.640 0.010 0.000 0.199 31 D C 2.293 178.686 176.300 0.155 0.000 0.984 31 D CA 1.163 55.242 54.000 0.133 0.000 0.834 31 D CB -0.017 40.841 40.800 0.097 0.000 0.955 31 D HN 0.304 nan 8.370 nan 0.000 0.465 32 I N 0.327 121.013 120.570 0.195 0.000 2.179 32 I HA -0.237 3.939 4.170 0.010 0.000 0.242 32 I C 2.282 178.568 176.117 0.280 0.000 1.088 32 I CA 0.782 62.217 61.300 0.225 0.000 1.357 32 I CB -0.119 38.040 38.000 0.266 0.000 1.051 32 I HN -0.019 nan 8.210 nan 0.000 0.409 33 L N 0.309 121.706 121.223 0.290 0.000 2.217 33 L HA -0.157 4.189 4.340 0.010 0.000 0.211 33 L C 2.079 179.177 176.870 0.380 0.000 1.107 33 L CA 0.966 56.007 54.840 0.335 0.000 0.783 33 L CB -0.603 41.541 42.059 0.141 0.000 0.919 33 L HN 0.293 nan 8.230 nan 0.000 0.442 34 N N 0.462 119.330 118.700 0.280 0.000 2.520 34 N HA -0.160 4.586 4.740 0.010 0.000 0.185 34 N C 1.552 177.131 175.510 0.115 0.000 1.068 34 N CA 0.860 54.052 53.050 0.237 0.000 0.911 34 N CB 0.073 38.673 38.487 0.188 0.000 0.961 34 N HN 0.197 nan 8.380 nan 0.000 0.446 35 K N -1.023 119.391 120.400 0.023 0.000 2.362 35 K HA -0.042 4.285 4.320 0.010 0.000 0.200 35 K C -0.343 175.961 176.600 -0.493 0.000 1.046 35 K CA 0.551 56.680 56.287 -0.262 0.000 0.952 35 K CB 0.024 32.259 32.500 -0.441 0.000 0.753 35 K HN 0.162 nan 8.250 nan 0.000 0.466 36 F N 0.242 120.114 119.950 -0.131 0.000 2.507 36 F HA 0.179 4.712 4.527 0.010 0.000 0.327 36 F C 0.550 176.082 175.800 -0.448 0.000 1.068 36 F CA -1.285 56.489 58.000 -0.377 0.000 0.965 36 F CB 1.478 40.069 39.000 -0.683 0.000 1.192 36 F HN -0.241 nan 8.300 nan 0.000 0.476 37 S N 1.281 116.820 115.700 -0.268 0.000 2.437 37 S HA 0.735 5.211 4.470 0.010 0.000 0.305 37 S C -1.093 173.303 174.600 -0.340 0.000 1.109 37 S CA -0.590 57.505 58.200 -0.174 0.000 1.099 37 S CB 0.327 63.494 63.200 -0.054 0.000 1.004 37 S HN 0.369 nan 8.310 nan 0.000 0.475 38 F N 1.352 121.338 119.950 0.061 0.000 2.470 38 F HA 0.501 5.034 4.527 0.011 0.000 0.329 38 F C 0.913 176.740 175.800 0.046 0.000 1.072 38 F CA -1.154 56.870 58.000 0.039 0.000 0.989 38 F CB 1.372 40.410 39.000 0.063 0.000 1.193 38 F HN 0.458 nan 8.300 nan 0.000 0.481 39 K N 0.957 121.483 120.400 0.210 0.000 2.336 39 K HA 0.152 4.478 4.320 0.010 0.000 0.262 39 K C 0.014 176.699 176.600 0.142 0.000 0.992 39 K CA -0.417 55.950 56.287 0.134 0.000 0.927 39 K CB 0.367 32.921 32.500 0.090 0.000 0.956 39 K HN 0.526 nan 8.250 nan 0.000 0.495 40 R N 0.193 120.749 120.500 0.093 0.000 2.537 40 R HA -0.100 4.246 4.340 0.010 0.000 0.281 40 R C 1.112 177.449 176.300 0.061 0.000 0.988 40 R CA 1.617 57.760 56.100 0.073 0.000 1.077 40 R CB -0.141 30.187 30.300 0.047 0.000 0.932 40 R HN 0.966 nan 8.270 nan 0.000 0.409 41 G N 1.838 110.667 108.800 0.048 0.000 2.212 41 G HA2 -0.385 3.581 3.960 0.010 0.000 0.266 41 G HA3 -0.385 3.581 3.960 0.010 0.000 0.266 41 G C 0.654 175.572 174.900 0.029 0.000 0.978 41 G CA 0.370 45.483 45.100 0.023 0.000 0.632 41 G HN 0.729 nan 8.290 nan 0.000 0.537 42 A N -1.188 121.676 122.820 0.073 0.000 2.275 42 A HA 0.618 4.944 4.320 0.010 0.000 0.212 42 A C 0.327 177.942 177.584 0.053 0.000 1.201 42 A CA 1.027 53.112 52.037 0.080 0.000 0.843 42 A CB 0.167 19.247 19.000 0.134 0.000 0.873 42 A HN 1.390 nan 8.150 nan 0.000 0.492 43 Y N -0.271 119.916 120.300 -0.189 0.000 2.361 43 Y HA 0.545 5.101 4.550 0.010 0.000 0.328 43 Y C -1.069 174.691 175.900 -0.234 0.000 1.044 43 Y CA -1.725 56.147 58.100 -0.380 0.000 1.085 43 Y CB 1.006 38.973 38.460 -0.821 0.000 1.194 43 Y HN 0.267 nan 8.280 nan 0.000 0.438 44 E N 6.754 126.708 120.200 -0.411 0.000 2.256 44 E HA 0.541 4.897 4.350 0.010 0.000 0.268 44 E C -1.530 174.731 176.600 -0.564 0.000 0.877 44 E CA -0.766 55.350 56.400 -0.474 0.000 0.757 44 E CB 1.459 30.986 29.700 -0.290 0.000 1.183 44 E HN 0.727 nan 8.360 nan 0.000 0.418 45 I N 4.285 124.544 120.570 -0.519 0.000 2.312 45 I HA 0.247 4.423 4.170 0.010 0.000 0.290 45 I C -0.612 175.355 176.117 -0.250 0.000 1.008 45 I CA -0.829 60.255 61.300 -0.359 0.000 1.226 45 I CB 1.457 39.317 38.000 -0.234 0.000 1.371 45 I HN 0.225 nan 8.210 nan 0.000 0.468 46 V N 5.233 124.959 119.914 -0.313 0.000 2.370 46 V HA 0.195 4.321 4.120 0.010 0.000 0.283 46 V C -0.095 175.989 176.094 -0.017 0.000 1.023 46 V CA -0.604 61.563 62.300 -0.222 0.000 0.857 46 V CB 1.738 33.248 31.823 -0.523 0.000 0.985 46 V HN 0.603 nan 8.190 nan 0.000 0.443 47 D N 4.143 124.600 120.400 0.094 0.000 2.325 47 D HA 0.167 4.813 4.640 0.010 0.000 0.251 47 D C 1.164 177.625 176.300 0.269 0.000 1.196 47 D CA -0.350 53.725 54.000 0.125 0.000 0.866 47 D CB 1.210 42.135 40.800 0.207 0.000 1.101 47 D HN 0.596 nan 8.370 nan 0.000 0.476 48 I N 0.965 121.701 120.570 0.277 0.000 3.176 48 I HA -0.027 4.150 4.170 0.010 0.000 0.275 48 I C 1.946 178.173 176.117 0.183 0.000 1.298 48 I CA 0.506 62.008 61.300 0.337 0.000 1.445 48 I CB -0.444 37.770 38.000 0.357 0.000 1.075 48 I HN 0.206 nan 8.210 nan 0.000 0.482 49 K N 1.548 122.039 120.400 0.152 0.000 2.360 49 K HA -0.097 4.229 4.320 0.010 0.000 0.201 49 K C 1.679 178.317 176.600 0.064 0.000 1.046 49 K CA 1.703 58.047 56.287 0.096 0.000 0.945 49 K CB -1.136 31.424 32.500 0.100 0.000 0.750 49 K HN 0.720 nan 8.250 nan 0.000 0.464 50 E N -1.653 118.612 120.200 0.108 0.000 2.418 50 E HA 0.063 4.419 4.350 0.010 0.000 0.197 50 E C -0.306 176.239 176.600 -0.092 0.000 1.026 50 E CA -0.027 56.426 56.400 0.088 0.000 0.862 50 E CB -0.091 29.778 29.700 0.282 0.000 0.799 50 E HN 0.611 nan 8.360 nan 0.000 0.518 51 F N 1.353 121.039 119.950 -0.440 0.000 2.467 51 F HA 0.351 4.882 4.527 0.007 0.000 0.336 51 F C -0.544 175.064 175.800 -0.319 0.000 1.123 51 F CA -0.796 56.828 58.000 -0.626 0.000 0.964 51 F CB 0.962 39.236 39.000 -1.211 0.000 1.136 51 F HN -0.433 nan 8.300 nan 0.000 0.447 52 K N 6.877 126.747 120.400 -0.882 0.000 2.316 52 K HA 0.478 4.804 4.320 0.010 0.000 0.251 52 K C -2.704 173.380 176.600 -0.861 0.000 0.934 52 K CA -1.936 53.997 56.287 -0.590 0.000 0.802 52 K CB 2.089 34.393 32.500 -0.327 0.000 1.171 52 K HN 0.346 nan 8.250 nan 0.000 0.426 53 P HA 0.094 nan 4.420 nan 0.000 0.284 53 P C 0.088 177.447 177.300 0.099 0.000 1.253 53 P CA -0.239 62.814 63.100 -0.079 0.000 0.800 53 P CB 1.336 33.032 31.700 -0.005 0.000 0.961 54 E N 2.950 123.195 120.200 0.076 0.000 2.097 54 E HA -0.281 4.075 4.350 0.010 0.000 0.196 54 E C 1.421 178.080 176.600 0.098 0.000 1.000 54 E CA 1.697 58.164 56.400 0.111 0.000 0.804 54 E CB -0.071 29.674 29.700 0.075 0.000 0.740 54 E HN 0.438 nan 8.360 nan 0.000 0.454 55 N N 0.564 119.311 118.700 0.079 0.000 2.244 55 N HA -0.207 4.539 4.740 0.010 0.000 0.183 55 N C 1.433 176.985 175.510 0.071 0.000 1.016 55 N CA 1.288 54.378 53.050 0.067 0.000 0.866 55 N CB -0.450 38.068 38.487 0.052 0.000 0.980 55 N HN 0.348 nan 8.380 nan 0.000 0.430 56 E N 0.285 120.556 120.200 0.118 0.000 2.077 56 E HA -0.118 4.238 4.350 0.010 0.000 0.193 56 E C 1.935 178.528 176.600 -0.011 0.000 0.989 56 E CA 0.663 57.136 56.400 0.121 0.000 0.800 56 E CB -0.105 29.752 29.700 0.262 0.000 0.746 56 E HN 0.165 nan 8.360 nan 0.000 0.452 57 L N 1.439 122.598 121.223 -0.106 0.000 2.017 57 L HA -0.186 4.160 4.340 0.010 0.000 0.208 57 L C 2.114 178.744 176.870 -0.400 0.000 1.073 57 L CA 1.756 56.301 54.840 -0.493 0.000 0.745 57 L CB -0.273 41.417 42.059 -0.616 0.000 0.894 57 L HN -0.069 nan 8.230 nan 0.000 0.432 58 R N -0.443 119.994 120.500 -0.104 0.000 2.091 58 R HA -0.170 4.176 4.340 0.010 0.000 0.238 58 R C 1.944 178.281 176.300 0.062 0.000 1.136 58 R CA 1.584 57.723 56.100 0.065 0.000 0.959 58 R CB -0.553 29.811 30.300 0.106 0.000 0.856 58 R HN 0.430 nan 8.270 nan 0.000 0.437 59 D N -0.326 120.093 120.400 0.032 0.000 2.117 59 D HA -0.198 4.448 4.640 0.010 0.000 0.197 59 D C 1.604 177.932 176.300 0.047 0.000 0.987 59 D CA 1.130 55.156 54.000 0.044 0.000 0.829 59 D CB -0.324 40.506 40.800 0.049 0.000 0.961 59 D HN 0.218 nan 8.370 nan 0.000 0.460 60 Y N 0.471 120.701 120.300 -0.118 0.000 2.181 60 Y HA -0.217 4.338 4.550 0.008 0.000 0.288 60 Y C 1.972 177.855 175.900 -0.029 0.000 1.146 60 Y CA 1.249 59.271 58.100 -0.130 0.000 1.164 60 Y CB -0.436 37.867 38.460 -0.262 0.000 0.982 60 Y HN -0.172 nan 8.280 nan 0.000 0.515 61 F N 0.970 120.847 119.950 -0.123 0.000 2.161 61 F HA -0.179 4.352 4.527 0.007 0.000 0.300 61 F C 2.587 178.283 175.800 -0.175 0.000 1.089 61 F CA 1.726 59.623 58.000 -0.171 0.000 1.282 61 F CB -1.155 37.800 39.000 -0.074 0.000 1.010 61 F HN 0.229 nan 8.300 nan 0.000 0.485 62 E N -0.387 119.860 120.200 0.079 0.000 2.110 62 E HA -0.221 4.135 4.350 0.010 0.000 0.193 62 E C 2.183 178.754 176.600 -0.049 0.000 0.988 62 E CA 1.051 57.457 56.400 0.010 0.000 0.804 62 E CB 0.067 29.779 29.700 0.020 0.000 0.745 62 E HN 0.263 nan 8.360 nan 0.000 0.458 63 Q N 0.173 119.920 119.800 -0.088 0.000 2.020 63 Q HA -0.152 4.194 4.340 0.010 0.000 0.202 63 Q C 2.444 178.354 176.000 -0.149 0.000 0.982 63 Q CA 1.789 57.525 55.803 -0.112 0.000 0.838 63 Q CB -0.212 28.446 28.738 -0.133 0.000 0.899 63 Q HN 0.616 nan 8.270 nan 0.000 0.423 64 I N -2.950 117.469 120.570 -0.252 0.000 3.941 64 I HA 0.124 4.300 4.170 0.010 0.000 0.321 64 I C 1.495 177.537 176.117 -0.126 0.000 1.284 64 I CA 1.084 62.267 61.300 -0.194 0.000 1.226 64 I CB 0.186 38.011 38.000 -0.291 0.000 1.045 64 I HN 0.002 nan 8.210 nan 0.000 0.420 65 T N -3.414 111.063 114.554 -0.128 0.000 3.003 65 T HA 0.408 4.764 4.350 0.010 0.000 0.261 65 T C 1.605 176.216 174.700 -0.148 0.000 1.003 65 T CA 0.428 62.422 62.100 -0.177 0.000 0.917 65 T CB 0.367 69.077 68.868 -0.265 0.000 1.084 65 T HN 0.614 nan 8.240 nan 0.000 0.522 66 G N 0.488 109.227 108.800 -0.101 0.000 2.166 66 G HA2 0.092 4.058 3.960 0.010 0.000 0.260 66 G HA3 0.092 4.058 3.960 0.010 0.000 0.260 66 G C 0.383 175.240 174.900 -0.071 0.000 0.986 66 G CA 0.011 45.063 45.100 -0.079 0.000 0.683 66 G HN 1.338 nan 8.290 nan 0.000 0.527 67 G N -1.795 106.962 108.800 -0.071 0.000 2.704 67 G HA2 0.637 4.603 3.960 0.010 0.000 0.293 67 G HA3 0.637 4.603 3.960 0.010 0.000 0.293 67 G C 0.127 175.021 174.900 -0.010 0.000 1.421 67 G CA -0.001 45.066 45.100 -0.055 0.000 0.870 67 G HN 0.194 nan 8.290 nan 0.000 0.492 68 K N -0.556 119.859 120.400 0.026 0.000 2.367 68 K HA 0.125 4.451 4.320 0.010 0.000 0.195 68 K C 1.081 177.732 176.600 0.086 0.000 1.060 68 K CA 0.364 56.714 56.287 0.106 0.000 1.022 68 K CB 0.785 33.347 32.500 0.102 0.000 0.894 68 K HN 0.612 nan 8.250 nan 0.000 0.540 69 T N 0.321 114.888 114.554 0.022 0.000 2.817 69 T HA 0.307 4.663 4.350 0.010 0.000 0.293 69 T C 0.512 175.212 174.700 0.001 0.000 0.964 69 T CA -0.957 61.165 62.100 0.036 0.000 1.085 69 T CB 0.932 69.823 68.868 0.038 0.000 0.921 69 T HN -0.027 nan 8.240 nan 0.000 0.502 70 V N 1.587 121.525 119.914 0.040 0.000 2.963 70 V HA 0.500 4.626 4.120 0.010 0.000 0.306 70 V C -2.103 174.025 176.094 0.056 0.000 1.077 70 V CA -1.863 60.451 62.300 0.022 0.000 1.124 70 V CB -0.374 31.493 31.823 0.072 0.000 0.987 70 V HN 0.868 nan 8.190 nan 0.000 0.487 71 P HA 0.405 nan 4.420 nan 0.000 0.277 71 P C -1.097 176.155 177.300 -0.079 0.000 1.240 71 P CA -0.410 62.700 63.100 0.017 0.000 0.798 71 P CB 0.727 32.463 31.700 0.060 0.000 0.979 72 R N 2.365 122.784 120.500 -0.134 0.000 2.343 72 R HA 0.574 4.920 4.340 0.010 0.000 0.320 72 R C -0.141 176.139 176.300 -0.032 0.000 0.956 72 R CA -0.833 55.094 56.100 -0.288 0.000 0.836 72 R CB 0.303 30.151 30.300 -0.754 0.000 1.151 72 R HN 0.507 nan 8.270 nan 0.000 0.450 73 I N 3.414 123.848 120.570 -0.227 0.000 2.404 73 I HA 0.440 4.616 4.170 0.010 0.000 0.293 73 I C -0.528 175.369 176.117 -0.368 0.000 0.992 73 I CA -0.596 60.631 61.300 -0.122 0.000 1.149 73 I CB 1.175 39.064 38.000 -0.186 0.000 1.315 73 I HN 0.308 nan 8.210 nan 0.000 0.446 74 F N 5.490 125.452 119.950 0.020 0.000 2.493 74 F HA 0.500 5.032 4.527 0.009 0.000 0.329 74 F C -0.600 175.352 175.800 0.253 0.000 1.126 74 F CA -0.558 57.486 58.000 0.073 0.000 0.937 74 F CB 1.404 40.503 39.000 0.165 0.000 1.146 74 F HN 0.173 nan 8.300 nan 0.000 0.442 75 F N 2.698 122.741 119.950 0.155 0.000 2.332 75 F HA 0.588 5.122 4.527 0.012 0.000 0.368 75 F C 0.817 176.683 175.800 0.110 0.000 1.110 75 F CA -1.193 56.863 58.000 0.094 0.000 1.087 75 F CB 0.628 39.647 39.000 0.031 0.000 1.235 75 F HN 0.733 nan 8.300 nan 0.000 0.470 76 G N 4.558 113.523 108.800 0.275 0.000 2.552 76 G HA2 -0.294 3.672 3.960 0.010 0.000 0.265 76 G HA3 -0.294 3.672 3.960 0.010 0.000 0.265 76 G C 0.955 175.989 174.900 0.223 0.000 1.234 76 G CA -0.163 45.049 45.100 0.186 0.000 0.944 76 G HN 0.466 nan 8.290 nan 0.000 0.568 77 K N 0.697 121.206 120.400 0.181 0.000 2.487 77 K HA 0.117 4.443 4.320 0.010 0.000 0.192 77 K C 0.901 177.695 176.600 0.322 0.000 1.027 77 K CA 0.857 57.265 56.287 0.201 0.000 1.054 77 K CB 0.023 32.597 32.500 0.123 0.000 0.824 77 K HN 0.431 nan 8.250 nan 0.000 0.510 78 T N 1.563 116.286 114.554 0.281 0.000 2.767 78 T HA 0.092 4.448 4.350 0.010 0.000 0.284 78 T C -0.084 174.657 174.700 0.068 0.000 0.973 78 T CA -0.323 61.886 62.100 0.182 0.000 0.996 78 T CB 1.675 70.603 68.868 0.099 0.000 0.927 78 T HN 0.030 nan 8.240 nan 0.000 0.456 79 S N 2.703 118.303 115.700 -0.167 0.000 2.510 79 S HA 0.153 4.629 4.470 0.010 0.000 0.279 79 S C 1.335 175.672 174.600 -0.440 0.000 1.284 79 S CA -0.797 56.993 58.200 -0.683 0.000 1.059 79 S CB -0.300 62.430 63.200 -0.784 0.000 0.901 79 S HN 0.665 nan 8.310 nan 0.000 0.491 80 I N 2.712 122.964 120.570 -0.529 0.000 3.728 80 I HA 0.484 4.660 4.170 0.010 0.000 0.307 80 I C 1.216 177.108 176.117 -0.375 0.000 1.276 80 I CA 0.269 61.303 61.300 -0.442 0.000 1.285 80 I CB -0.613 37.018 38.000 -0.615 0.000 1.038 80 I HN 0.889 nan 8.210 nan 0.000 0.445 81 G N 1.025 109.571 108.800 -0.423 0.000 2.826 81 G HA2 0.017 3.983 3.960 0.010 0.000 0.233 81 G HA3 0.017 3.983 3.960 0.010 0.000 0.233 81 G C 0.070 174.786 174.900 -0.306 0.000 1.296 81 G CA -0.373 44.525 45.100 -0.338 0.000 1.001 81 G HN 0.829 nan 8.290 nan 0.000 0.576 82 G N -2.509 106.160 108.800 -0.218 0.000 3.211 82 G HA2 0.615 4.582 3.960 0.010 0.000 0.262 82 G HA3 0.615 4.582 3.960 0.010 0.000 0.262 82 G C 0.443 175.301 174.900 -0.070 0.000 1.352 82 G CA 0.478 45.497 45.100 -0.135 0.000 1.004 82 G HN 1.268 nan 8.290 nan 0.000 0.559 83 Y N 1.173 121.406 120.300 -0.112 0.000 2.102 83 Y HA -0.264 4.291 4.550 0.009 0.000 0.280 83 Y C 3.041 178.882 175.900 -0.099 0.000 1.178 83 Y CA 2.765 60.821 58.100 -0.073 0.000 1.146 83 Y CB -0.481 37.957 38.460 -0.037 0.000 0.968 83 Y HN 0.409 nan 8.280 nan 0.000 0.504 84 S N -0.650 114.829 115.700 -0.369 0.000 2.399 84 S HA -0.194 4.283 4.470 0.010 0.000 0.231 84 S C 1.734 176.146 174.600 -0.314 0.000 1.022 84 S CA 1.410 59.343 58.200 -0.446 0.000 0.983 84 S CB -0.611 62.408 63.200 -0.301 0.000 0.803 84 S HN 0.607 nan 8.310 nan 0.000 0.480 85 D N 1.336 121.596 120.400 -0.233 0.000 2.144 85 D HA -0.025 4.621 4.640 0.010 0.000 0.200 85 D C 1.924 178.121 176.300 -0.171 0.000 0.978 85 D CA 0.966 54.851 54.000 -0.192 0.000 0.833 85 D CB -0.287 40.392 40.800 -0.201 0.000 0.961 85 D HN 0.369 nan 8.370 nan 0.000 0.470 86 L N 1.111 122.234 121.223 -0.166 0.000 2.083 86 L HA -0.114 4.232 4.340 0.010 0.000 0.209 86 L C 2.107 178.936 176.870 -0.070 0.000 1.083 86 L CA 1.164 55.961 54.840 -0.073 0.000 0.752 86 L CB -0.509 41.566 42.059 0.026 0.000 0.899 86 L HN -0.031 nan 8.230 nan 0.000 0.433 87 L N -0.474 120.617 121.223 -0.220 0.000 2.109 87 L HA -0.141 4.205 4.340 0.010 0.000 0.207 87 L C 2.436 179.232 176.870 -0.122 0.000 1.086 87 L CA 1.942 56.651 54.840 -0.218 0.000 0.760 87 L CB -0.711 41.039 42.059 -0.514 0.000 0.910 87 L HN 0.515 nan 8.230 nan 0.000 0.437 88 E N -0.305 119.815 120.200 -0.134 0.000 2.077 88 E HA -0.239 4.117 4.350 0.010 0.000 0.193 88 E C 2.170 178.747 176.600 -0.038 0.000 0.989 88 E CA 1.759 58.108 56.400 -0.084 0.000 0.800 88 E CB -0.217 29.426 29.700 -0.095 0.000 0.746 88 E HN 0.638 nan 8.360 nan 0.000 0.452 89 I N 0.983 121.539 120.570 -0.022 0.000 2.252 89 I HA -0.211 3.965 4.170 0.010 0.000 0.245 89 I C 2.243 178.389 176.117 0.048 0.000 1.102 89 I CA 1.373 62.686 61.300 0.022 0.000 1.385 89 I CB -0.217 37.820 38.000 0.060 0.000 1.064 89 I HN 0.185 nan 8.210 nan 0.000 0.414 90 D N 1.024 121.460 120.400 0.061 0.000 2.092 90 D HA -0.223 4.423 4.640 0.010 0.000 0.193 90 D C 1.919 178.253 176.300 0.057 0.000 0.994 90 D CA 1.577 55.631 54.000 0.090 0.000 0.828 90 D CB -0.084 40.780 40.800 0.107 0.000 0.963 90 D HN 0.134 nan 8.370 nan 0.000 0.450 91 N N -0.380 118.335 118.700 0.025 0.000 2.205 91 N HA -0.115 4.631 4.740 0.010 0.000 0.186 91 N C 1.568 177.087 175.510 0.014 0.000 1.015 91 N CA 0.791 53.850 53.050 0.014 0.000 0.862 91 N CB -0.254 38.230 38.487 -0.006 0.000 0.986 91 N HN 0.424 nan 8.380 nan 0.000 0.429 92 M N -0.134 119.474 119.600 0.013 0.000 2.618 92 M HA 0.002 4.488 4.480 0.010 0.000 0.240 92 M C -0.041 176.272 176.300 0.023 0.000 1.123 92 M CA 0.232 55.539 55.300 0.012 0.000 1.060 92 M CB 0.004 32.608 32.600 0.006 0.000 1.535 92 M HN -0.103 nan 8.290 nan 0.000 0.507 93 D N 0.221 120.644 120.400 0.038 0.000 2.837 93 D HA -0.204 4.442 4.640 0.010 0.000 0.230 93 D C 0.694 177.023 176.300 0.049 0.000 1.152 93 D CA 0.878 54.909 54.000 0.051 0.000 0.736 93 D CB -0.528 40.294 40.800 0.036 0.000 1.084 93 D HN 0.509 nan 8.370 nan 0.000 0.429 94 A N -0.918 121.929 122.820 0.045 0.000 2.220 94 A HA 0.197 4.523 4.320 0.010 0.000 0.211 94 A C 1.926 179.528 177.584 0.030 0.000 1.176 94 A CA 0.658 52.715 52.037 0.033 0.000 0.834 94 A CB -0.043 18.973 19.000 0.028 0.000 0.868 94 A HN 0.325 nan 8.150 nan 0.000 0.488 95 L N 0.384 121.641 121.223 0.057 0.000 2.017 95 L HA -0.030 4.316 4.340 0.010 0.000 0.208 95 L C 2.275 179.049 176.870 -0.159 0.000 1.073 95 L CA 2.428 57.270 54.840 0.003 0.000 0.745 95 L CB -1.022 41.093 42.059 0.093 0.000 0.894 95 L HN 0.285 nan 8.230 nan 0.000 0.432 96 G N -1.271 107.515 108.800 -0.023 0.000 2.422 96 G HA2 -0.252 3.714 3.960 0.010 0.000 0.218 96 G HA3 -0.252 3.714 3.960 0.010 0.000 0.218 96 G C 1.272 176.106 174.900 -0.109 0.000 1.146 96 G CA 0.798 45.857 45.100 -0.069 0.000 0.769 96 G HN 0.431 nan 8.290 nan 0.000 0.547 97 D N 0.668 121.036 120.400 -0.054 0.000 2.117 97 D HA -0.075 4.571 4.640 0.010 0.000 0.197 97 D C 2.528 178.776 176.300 -0.087 0.000 0.987 97 D CA 0.501 54.469 54.000 -0.053 0.000 0.829 97 D CB -0.127 40.659 40.800 -0.023 0.000 0.961 97 D HN 0.373 nan 8.370 nan 0.000 0.460 98 I N 0.617 121.124 120.570 -0.105 0.000 2.179 98 I HA -0.231 3.945 4.170 0.010 0.000 0.242 98 I C 2.456 178.431 176.117 -0.236 0.000 1.088 98 I CA 0.698 61.924 61.300 -0.123 0.000 1.357 98 I CB -0.166 37.797 38.000 -0.063 0.000 1.051 98 I HN -0.033 nan 8.210 nan 0.000 0.409 99 L N -0.303 120.696 121.223 -0.373 0.000 2.046 99 L HA -0.237 4.109 4.340 0.010 0.000 0.208 99 L C 2.754 179.468 176.870 -0.260 0.000 1.077 99 L CA 1.380 55.962 54.840 -0.430 0.000 0.747 99 L CB -0.700 40.979 42.059 -0.635 0.000 0.896 99 L HN 0.256 nan 8.230 nan 0.000 0.432 100 S N -0.427 115.151 115.700 -0.203 0.000 2.359 100 S HA -0.215 4.261 4.470 0.010 0.000 0.224 100 S C 2.213 176.761 174.600 -0.087 0.000 1.035 100 S CA 1.951 60.078 58.200 -0.121 0.000 1.018 100 S CB -0.130 63.019 63.200 -0.084 0.000 0.876 100 S HN 0.419 nan 8.310 nan 0.000 0.448 101 S N 1.578 117.229 115.700 -0.082 0.000 2.400 101 S HA -0.057 4.419 4.470 0.010 0.000 0.232 101 S C 1.695 176.267 174.600 -0.046 0.000 1.025 101 S CA 1.461 59.630 58.200 -0.052 0.000 0.993 101 S CB -0.582 62.594 63.200 -0.039 0.000 0.808 101 S HN 0.828 nan 8.310 nan 0.000 0.478 102 I N -1.418 119.110 120.570 -0.071 0.000 3.684 102 I HA 0.415 4.591 4.170 0.010 0.000 0.304 102 I C 1.132 177.228 176.117 -0.035 0.000 1.278 102 I CA 0.290 61.562 61.300 -0.047 0.000 1.272 102 I CB -0.713 37.250 38.000 -0.061 0.000 1.029 102 I HN 0.251 nan 8.210 nan 0.000 0.458 103 G N 2.237 111.011 108.800 -0.043 0.000 2.198 103 G HA2 -0.261 3.705 3.960 0.010 0.000 0.257 103 G HA3 -0.261 3.705 3.960 0.010 0.000 0.257 103 G C 0.618 175.515 174.900 -0.004 0.000 1.042 103 G CA 0.487 45.574 45.100 -0.022 0.000 0.791 103 G HN 0.834 nan 8.290 nan 0.000 0.502 104 V N -2.875 117.034 119.914 -0.008 0.000 3.661 104 V HA 0.567 4.693 4.120 0.010 0.000 0.271 104 V C 1.215 177.362 176.094 0.089 0.000 1.315 104 V CA 0.185 62.533 62.300 0.081 0.000 1.072 104 V CB 0.070 31.981 31.823 0.147 0.000 0.830 104 V HN 0.344 nan 8.190 nan 0.000 0.443 105 L N 1.883 123.075 121.223 -0.052 0.000 2.326 105 L HA 0.440 4.786 4.340 0.010 0.000 0.278 105 L C 0.794 177.627 176.870 -0.062 0.000 1.092 105 L CA -0.406 54.350 54.840 -0.141 0.000 0.810 105 L CB 0.793 42.749 42.059 -0.172 0.000 1.153 105 L HN 0.173 nan 8.230 nan 0.000 0.439 106 R N 2.022 122.484 120.500 -0.063 0.000 2.538 106 R HA 0.098 4.444 4.340 0.010 0.000 0.282 106 R C 0.025 176.310 176.300 -0.025 0.000 1.009 106 R CA 0.510 56.598 56.100 -0.020 0.000 1.063 106 R CB 0.324 30.616 30.300 -0.012 0.000 0.945 106 R HN 0.804 nan 8.270 nan 0.000 0.414 107 T N 0.000 114.547 114.554 -0.012 0.000 3.816 107 T HA 0.000 4.356 4.350 0.010 0.000 0.228 107 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 107 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658