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 1hb8_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.649 174.600 0.082 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 Q N 2.597 122.433 119.800 0.060 0.000 2.079 2 Q HA 0.254 4.594 4.340 0.000 0.000 0.200 2 Q C 2.098 178.192 176.000 0.157 0.000 0.974 2 Q CA 2.324 58.188 55.803 0.102 0.000 0.840 2 Q CB -0.641 28.126 28.738 0.049 0.000 0.898 2 Q HN 0.848 nan 8.270 nan 0.000 0.430 3 A N 0.537 123.418 122.820 0.101 0.000 1.877 3 A HA -0.230 4.090 4.320 0.000 0.000 0.216 3 A C 1.969 179.614 177.584 0.101 0.000 1.186 3 A CA 1.756 53.844 52.037 0.085 0.000 0.620 3 A CB -0.661 18.373 19.000 0.056 0.000 0.822 3 A HN 0.545 nan 8.150 nan 0.000 0.443 4 E N -1.552 118.718 120.200 0.116 0.000 2.110 4 E HA -0.170 4.181 4.350 0.000 0.000 0.193 4 E C 1.779 178.485 176.600 0.178 0.000 0.988 4 E CA 1.210 57.684 56.400 0.123 0.000 0.804 4 E CB -0.259 29.512 29.700 0.118 0.000 0.745 4 E HN 0.695 nan 8.360 nan 0.000 0.458 5 F N 2.610 122.602 119.950 0.070 0.000 2.102 5 F HA -0.196 4.331 4.527 0.000 0.000 0.298 5 F C 1.721 177.577 175.800 0.093 0.000 1.105 5 F CA 1.602 59.654 58.000 0.087 0.000 1.239 5 F CB -0.119 38.880 39.000 -0.002 0.000 0.991 5 F HN -0.112 nan 8.300 nan 0.000 0.474 6 D N 0.380 120.792 120.400 0.021 0.000 2.178 6 D HA -0.206 4.434 4.640 0.000 0.000 0.201 6 D C 2.165 178.429 176.300 -0.060 0.000 0.980 6 D CA 1.275 55.232 54.000 -0.072 0.000 0.842 6 D CB -0.404 40.423 40.800 0.046 0.000 0.948 6 D HN 0.385 nan 8.370 nan 0.000 0.472 7 K N 0.763 121.161 120.400 -0.003 0.000 2.062 7 K HA -0.031 4.289 4.320 0.000 0.000 0.205 7 K C 2.042 178.646 176.600 0.007 0.000 1.051 7 K CA 1.060 57.352 56.287 0.008 0.000 0.941 7 K CB 0.026 32.541 32.500 0.025 0.000 0.719 7 K HN -0.007 nan 8.250 nan 0.000 0.440 8 A N 1.099 123.934 122.820 0.025 0.000 1.933 8 A HA -0.073 4.247 4.320 0.000 0.000 0.218 8 A C 2.293 179.924 177.584 0.079 0.000 1.175 8 A CA 1.731 53.805 52.037 0.062 0.000 0.628 8 A CB -0.726 18.366 19.000 0.154 0.000 0.814 8 A HN 0.475 nan 8.150 nan 0.000 0.444 9 A N -0.765 122.060 122.820 0.009 0.000 2.019 9 A HA -0.116 4.204 4.320 0.000 0.000 0.219 9 A C 1.974 179.549 177.584 -0.015 0.000 1.164 9 A CA 1.655 53.682 52.037 -0.016 0.000 0.644 9 A CB -0.276 18.566 19.000 -0.262 0.000 0.805 9 A HN 0.454 nan 8.150 nan 0.000 0.449 10 E N -0.001 120.196 120.200 -0.005 0.000 2.086 10 E HA -0.092 4.258 4.350 0.000 0.000 0.190 10 E C 1.942 178.594 176.600 0.087 0.000 0.975 10 E CA 1.013 57.431 56.400 0.030 0.000 0.813 10 E CB -0.315 29.402 29.700 0.028 0.000 0.768 10 E HN 0.767 nan 8.360 nan 0.000 0.457 11 E N 0.696 120.931 120.200 0.058 0.000 2.110 11 E HA -0.115 4.235 4.350 0.000 0.000 0.193 11 E C 2.132 178.783 176.600 0.086 0.000 0.988 11 E CA 0.759 57.198 56.400 0.066 0.000 0.804 11 E CB -0.103 29.602 29.700 0.009 0.000 0.745 11 E HN -0.009 nan 8.360 nan 0.000 0.458 12 V N 1.656 121.591 119.914 0.036 0.000 2.688 12 V HA -0.248 3.872 4.120 0.000 0.000 0.256 12 V C 1.645 177.746 176.094 0.012 0.000 1.084 12 V CA 1.721 64.025 62.300 0.006 0.000 1.103 12 V CB -0.288 31.513 31.823 -0.037 0.000 0.688 12 V HN 0.171 nan 8.190 nan 0.000 0.480 13 K N -1.086 119.328 120.400 0.023 0.000 2.439 13 K HA -0.076 4.244 4.320 0.000 0.000 0.197 13 K C 1.460 177.992 176.600 -0.113 0.000 1.041 13 K CA 1.025 57.282 56.287 -0.049 0.000 0.970 13 K CB -0.095 32.364 32.500 -0.070 0.000 0.773 13 K HN 0.601 nan 8.250 nan 0.000 0.479 14 H N -0.096 118.958 119.070 -0.026 0.000 2.529 14 H HA 0.197 4.753 4.556 0.000 0.000 0.277 14 H C -0.285 175.033 175.328 -0.015 0.000 1.004 14 H CA -0.262 55.775 56.048 -0.019 0.000 1.167 14 H CB 0.190 29.944 29.762 -0.013 0.000 1.445 14 H HN -0.057 nan 8.280 nan 0.000 0.554 15 L N 1.296 122.556 121.223 0.061 0.000 2.578 15 L HA -0.099 4.241 4.340 0.000 0.000 0.279 15 L C 1.270 178.147 176.870 0.013 0.000 1.227 15 L CA 0.428 55.292 54.840 0.040 0.000 0.900 15 L CB 0.697 42.749 42.059 -0.011 0.000 1.144 15 L HN 0.319 nan 8.230 nan 0.000 0.496 16 K N 0.861 121.287 120.400 0.043 0.000 2.211 16 K HA -0.055 4.265 4.320 0.000 0.000 0.203 16 K C 0.546 177.137 176.600 -0.015 0.000 1.050 16 K CA 1.105 57.408 56.287 0.027 0.000 0.945 16 K CB -0.034 32.499 32.500 0.055 0.000 0.732 16 K HN 0.832 nan 8.250 nan 0.000 0.451 17 T N -2.406 112.106 114.554 -0.070 0.000 2.864 17 T HA 0.248 4.598 4.350 0.000 0.000 0.299 17 T C -1.002 173.507 174.700 -0.318 0.000 1.166 17 T CA -1.169 60.845 62.100 -0.144 0.000 1.007 17 T CB 2.046 70.865 68.868 -0.081 0.000 1.219 17 T HN -0.115 nan 8.240 nan 0.000 0.506 18 K N 2.611 122.858 120.400 -0.255 0.000 2.412 18 K HA 0.253 4.573 4.320 0.000 0.000 0.284 18 K C -1.833 174.509 176.600 -0.430 0.000 1.046 18 K CA -1.284 54.843 56.287 -0.266 0.000 0.999 18 K CB 0.164 32.577 32.500 -0.144 0.000 0.941 18 K HN 0.449 nan 8.250 nan 0.000 0.474 19 P HA 0.080 nan 4.420 nan 0.000 0.275 19 P C -0.884 176.343 177.300 -0.121 0.000 1.266 19 P CA -0.531 62.288 63.100 -0.468 0.000 0.793 19 P CB 0.627 32.175 31.700 -0.254 0.000 1.074 20 A N 0.298 123.139 122.820 0.035 0.000 2.406 20 A HA 0.020 4.340 4.320 0.000 0.000 0.243 20 A C 1.354 178.968 177.584 0.050 0.000 1.082 20 A CA 0.261 52.332 52.037 0.056 0.000 0.786 20 A CB -0.678 18.378 19.000 0.094 0.000 1.029 20 A HN 0.646 nan 8.150 nan 0.000 0.495 21 D N -0.026 120.403 120.400 0.050 0.000 2.123 21 D HA -0.191 4.449 4.640 0.000 0.000 0.196 21 D C 1.782 178.139 176.300 0.095 0.000 0.992 21 D CA 2.020 56.056 54.000 0.061 0.000 0.833 21 D CB 0.145 40.977 40.800 0.055 0.000 0.954 21 D HN 0.658 nan 8.370 nan 0.000 0.455 22 E N 0.538 120.800 120.200 0.102 0.000 2.150 22 E HA -0.191 4.159 4.350 0.000 0.000 0.193 22 E C 1.889 178.594 176.600 0.175 0.000 0.985 22 E CA 0.870 57.353 56.400 0.138 0.000 0.814 22 E CB -0.549 29.222 29.700 0.119 0.000 0.752 22 E HN 0.546 nan 8.360 nan 0.000 0.466 23 E N 0.548 120.826 120.200 0.130 0.000 2.072 23 E HA -0.066 4.284 4.350 0.000 0.000 0.190 23 E C 2.120 178.818 176.600 0.164 0.000 0.982 23 E CA 0.757 57.228 56.400 0.118 0.000 0.803 23 E CB -0.175 29.580 29.700 0.093 0.000 0.755 23 E HN 0.116 nan 8.360 nan 0.000 0.453 24 M N 1.036 120.715 119.600 0.131 0.000 2.117 24 M HA -0.155 4.325 4.480 0.000 0.000 0.262 24 M C 1.994 178.428 176.300 0.225 0.000 1.065 24 M CA 1.591 56.972 55.300 0.136 0.000 1.114 24 M CB -0.344 32.302 32.600 0.077 0.000 1.361 24 M HN 0.149 nan 8.290 nan 0.000 0.408 25 L N -0.916 120.446 121.223 0.232 0.000 2.141 25 L HA -0.203 4.137 4.340 0.000 0.000 0.209 25 L C 2.433 179.524 176.870 0.368 0.000 1.094 25 L CA 0.922 55.933 54.840 0.285 0.000 0.763 25 L CB -0.824 41.371 42.059 0.226 0.000 0.908 25 L HN 0.204 nan 8.230 nan 0.000 0.437 26 F N 0.666 120.744 119.950 0.214 0.000 2.102 26 F HA -0.238 4.289 4.527 0.000 0.000 0.298 26 F C 2.355 178.335 175.800 0.300 0.000 1.105 26 F CA 1.389 59.539 58.000 0.250 0.000 1.239 26 F CB -0.016 39.042 39.000 0.098 0.000 0.991 26 F HN -0.120 nan 8.300 nan 0.000 0.474 27 I N -0.351 120.528 120.570 0.515 0.000 2.179 27 I HA -0.310 3.860 4.170 0.000 0.000 0.242 27 I C 2.333 178.734 176.117 0.474 0.000 1.088 27 I CA 1.598 63.147 61.300 0.415 0.000 1.357 27 I CB -1.668 36.456 38.000 0.205 0.000 1.051 27 I HN 0.259 nan 8.210 nan 0.000 0.409 28 Y N 2.484 122.944 120.300 0.267 0.000 2.089 28 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 28 Y C 2.977 178.946 175.900 0.115 0.000 1.139 28 Y CA 2.466 60.678 58.100 0.186 0.000 1.123 28 Y CB -0.516 38.017 38.460 0.122 0.000 0.980 28 Y HN 0.280 nan 8.280 nan 0.000 0.493 29 S N -0.766 114.969 115.700 0.058 0.000 2.359 29 S HA -0.301 4.169 4.470 0.000 0.000 0.224 29 S C 1.695 176.084 174.600 -0.352 0.000 1.035 29 S CA 1.872 59.968 58.200 -0.174 0.000 1.018 29 S CB -1.121 62.090 63.200 0.019 0.000 0.876 29 S HN 0.685 nan 8.310 nan 0.000 0.448 30 H N -0.509 118.473 119.070 -0.146 0.000 2.462 30 H HA 0.101 4.657 4.556 0.000 0.000 0.292 30 H C 1.835 177.101 175.328 -0.103 0.000 1.049 30 H CA 1.419 57.414 56.048 -0.089 0.000 1.334 30 H CB -0.491 29.313 29.762 0.070 0.000 1.404 30 H HN 0.590 nan 8.280 nan 0.000 0.544 31 Y N 1.825 122.099 120.300 -0.044 0.000 2.145 31 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 31 Y C 1.814 177.465 175.900 -0.415 0.000 1.145 31 Y CA 1.301 59.267 58.100 -0.224 0.000 1.148 31 Y CB 0.124 38.484 38.460 -0.167 0.000 0.981 31 Y HN -0.087 nan 8.280 nan 0.000 0.507 32 K N 0.025 119.939 120.400 -0.810 0.000 2.057 32 K HA -0.193 4.127 4.320 0.000 0.000 0.206 32 K C 2.062 178.103 176.600 -0.931 0.000 1.050 32 K CA 1.473 57.032 56.287 -1.214 0.000 0.935 32 K CB -0.571 30.557 32.500 -2.286 0.000 0.715 32 K HN 0.359 nan 8.250 nan 0.000 0.439 33 Q N 0.773 120.143 119.800 -0.717 0.000 2.167 33 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 33 Q C 1.693 177.496 176.000 -0.330 0.000 0.970 33 Q CA 1.611 57.229 55.803 -0.308 0.000 0.855 33 Q CB -0.174 28.410 28.738 -0.255 0.000 0.911 33 Q HN 0.291 nan 8.270 nan 0.000 0.438 34 A N -1.046 121.487 122.820 -0.478 0.000 2.072 34 A HA -0.024 4.296 4.320 0.000 0.000 0.216 34 A C 2.039 179.247 177.584 -0.626 0.000 1.156 34 A CA 1.483 53.151 52.037 -0.615 0.000 0.701 34 A CB -0.410 18.001 19.000 -0.982 0.000 0.816 34 A HN 0.558 nan 8.150 nan 0.000 0.458 35 T N -4.114 110.076 114.554 -0.608 0.000 3.045 35 T HA 0.094 4.444 4.350 0.000 0.000 0.239 35 T C 1.602 176.135 174.700 -0.279 0.000 1.008 35 T CA 1.152 62.974 62.100 -0.464 0.000 1.143 35 T CB -0.291 68.221 68.868 -0.594 0.000 0.894 35 T HN -0.004 nan 8.240 nan 0.000 0.451 36 V N 1.130 120.892 119.914 -0.253 0.000 2.575 36 V HA 0.521 4.641 4.120 0.000 0.000 0.242 36 V C 1.832 177.927 176.094 0.000 0.000 1.045 36 V CA 1.083 63.349 62.300 -0.058 0.000 1.065 36 V CB -0.770 31.113 31.823 0.101 0.000 0.717 36 V HN 1.034 nan 8.190 nan 0.000 0.467 37 G N 0.106 108.909 108.800 0.006 0.000 2.384 37 G HA2 -0.144 3.816 3.960 0.000 0.000 0.200 37 G HA3 -0.144 3.816 3.960 0.000 0.000 0.200 37 G C -1.231 173.761 174.900 0.153 0.000 1.205 37 G CA -0.233 44.878 45.100 0.018 0.000 1.116 37 G HN 0.247 nan 8.290 nan 0.000 0.547 38 D N 0.571 120.992 120.400 0.035 0.000 2.472 38 D HA 0.275 4.915 4.640 0.000 0.000 0.237 38 D C 1.023 177.203 176.300 -0.200 0.000 1.141 38 D CA 0.146 54.108 54.000 -0.064 0.000 0.875 38 D CB 0.940 41.674 40.800 -0.111 0.000 1.192 38 D HN 0.627 nan 8.370 nan 0.000 0.450 39 I N 2.387 122.538 120.570 -0.698 0.000 2.821 39 I HA -0.204 3.967 4.170 0.000 0.000 0.294 39 I C 0.743 176.452 176.117 -0.680 0.000 1.210 39 I CA 0.300 60.737 61.300 -1.438 0.000 1.430 39 I CB 0.280 37.097 38.000 -1.971 0.000 1.356 39 I HN 0.339 nan 8.210 nan 0.000 0.563 40 N N 4.395 122.799 118.700 -0.493 0.000 2.377 40 N HA 0.089 4.829 4.740 0.000 0.000 0.259 40 N C -0.503 174.993 175.510 -0.024 0.000 1.332 40 N CA -0.296 52.663 53.050 -0.151 0.000 0.877 40 N CB 0.277 38.742 38.487 -0.036 0.000 1.299 40 N HN 0.578 nan 8.380 nan 0.000 0.501 41 T N -2.979 111.583 114.554 0.013 0.000 2.926 41 T HA 0.461 4.811 4.350 0.000 0.000 0.289 41 T C -0.368 174.531 174.700 0.333 0.000 1.054 41 T CA -0.737 61.486 62.100 0.206 0.000 1.015 41 T CB 2.078 71.136 68.868 0.316 0.000 1.167 41 T HN -0.043 nan 8.240 nan 0.000 0.526 42 E N 1.053 121.350 120.200 0.162 0.000 2.313 42 E HA 0.196 4.546 4.350 0.000 0.000 0.276 42 E C 0.001 176.409 176.600 -0.320 0.000 1.031 42 E CA -0.455 55.925 56.400 -0.034 0.000 0.857 42 E CB 1.453 31.117 29.700 -0.060 0.000 1.040 42 E HN 0.482 nan 8.360 nan 0.000 0.408 43 R N 3.856 123.814 120.500 -0.902 0.000 2.489 43 R HA 0.080 4.420 4.340 0.000 0.000 0.287 43 R C -1.880 174.052 176.300 -0.614 0.000 1.053 43 R CA -1.016 54.190 56.100 -1.490 0.000 1.036 43 R CB 0.239 29.538 30.300 -1.667 0.000 0.966 43 R HN 0.269 nan 8.270 nan 0.000 0.432 44 P HA 0.096 nan 4.420 nan 0.000 0.271 44 P C -0.456 176.715 177.300 -0.215 0.000 1.233 44 P CA -0.227 62.749 63.100 -0.205 0.000 0.789 44 P CB 0.920 32.556 31.700 -0.108 0.000 0.951 45 G N -0.460 108.234 108.800 -0.177 0.000 3.209 45 G HA2 0.600 4.560 3.960 0.000 0.000 0.236 45 G HA3 0.600 4.560 3.960 0.000 0.000 0.236 45 G C -0.335 174.443 174.900 -0.204 0.000 1.329 45 G CA -0.797 44.200 45.100 -0.172 0.000 1.015 45 G HN 0.449 nan 8.290 nan 0.000 0.571 46 M N -1.887 117.610 119.600 -0.172 0.000 7.319 46 M HA -0.228 4.252 4.480 0.000 0.000 0.312 46 M C 1.233 177.304 176.300 -0.383 0.000 0.480 46 M CA 1.582 56.769 55.300 -0.190 0.000 1.311 46 M CB -1.310 31.200 32.600 -0.151 0.000 0.421 46 M HN 0.275 nan 8.290 nan 0.000 0.892 47 L N 0.247 121.220 121.223 -0.415 0.000 2.728 47 L HA 0.183 4.523 4.340 0.000 0.000 0.235 47 L C 0.355 176.718 176.870 -0.846 0.000 1.197 47 L CA -0.094 54.304 54.840 -0.737 0.000 0.992 47 L CB -0.667 41.241 42.059 -0.251 0.000 1.263 47 L HN 0.492 nan 8.230 nan 0.000 0.484 48 D N 0.043 120.053 120.400 -0.650 0.000 2.619 48 D HA 0.034 4.674 4.640 0.000 0.000 0.224 48 D C 1.002 177.082 176.300 -0.366 0.000 1.133 48 D CA -0.275 53.496 54.000 -0.381 0.000 1.017 48 D CB 0.160 40.833 40.800 -0.211 0.000 1.077 48 D HN 0.029 nan 8.370 nan 0.000 0.503 49 F N 1.013 120.962 119.950 -0.001 0.000 2.407 49 F HA 0.040 4.567 4.527 0.000 0.000 0.299 49 F C 2.373 178.181 175.800 0.013 0.000 1.097 49 F CA 0.523 58.527 58.000 0.008 0.000 1.422 49 F CB -0.229 38.776 39.000 0.008 0.000 1.067 49 F HN 0.260 nan 8.300 nan 0.000 0.539 50 K N 0.546 121.015 120.400 0.115 0.000 2.025 50 K HA -0.082 4.238 4.320 0.000 0.000 0.207 50 K C 2.451 179.068 176.600 0.029 0.000 1.049 50 K CA 1.445 57.769 56.287 0.062 0.000 0.933 50 K CB -0.716 31.797 32.500 0.022 0.000 0.714 50 K HN 0.283 nan 8.250 nan 0.000 0.438 51 G N 1.048 109.853 108.800 0.009 0.000 2.408 51 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 51 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 51 G C 1.297 176.258 174.900 0.102 0.000 1.150 51 G CA 0.618 45.732 45.100 0.024 0.000 0.776 51 G HN 0.282 nan 8.290 nan 0.000 0.542 52 K N 0.459 120.915 120.400 0.093 0.000 2.097 52 K HA 0.082 4.402 4.320 0.000 0.000 0.205 52 K C 2.937 179.675 176.600 0.230 0.000 1.050 52 K CA 0.895 57.276 56.287 0.155 0.000 0.938 52 K CB -0.171 32.417 32.500 0.147 0.000 0.718 52 K HN 0.259 nan 8.250 nan 0.000 0.442 53 A N 1.807 124.738 122.820 0.185 0.000 1.902 53 A HA -0.201 4.119 4.320 0.000 0.000 0.217 53 A C 1.895 179.589 177.584 0.182 0.000 1.181 53 A CA 1.532 53.672 52.037 0.171 0.000 0.623 53 A CB -0.263 18.813 19.000 0.127 0.000 0.818 53 A HN 0.173 nan 8.150 nan 0.000 0.443 54 K N -2.039 118.431 120.400 0.117 0.000 2.057 54 K HA -0.185 4.135 4.320 0.000 0.000 0.206 54 K C 1.844 178.676 176.600 0.386 0.000 1.050 54 K CA 1.489 57.812 56.287 0.061 0.000 0.935 54 K CB -0.266 31.935 32.500 -0.498 0.000 0.715 54 K HN 0.699 nan 8.250 nan 0.000 0.439 55 W N 2.716 124.147 121.300 0.218 0.000 2.355 55 W HA -0.215 4.445 4.660 -0.000 0.000 0.309 55 W C 1.436 178.080 176.519 0.208 0.000 1.206 55 W CA 1.592 59.102 57.345 0.275 0.000 1.284 55 W CB -0.015 29.531 29.460 0.144 0.000 1.145 55 W HN 0.079 nan 8.180 nan 0.000 0.502 56 D N -0.024 120.677 120.400 0.503 0.000 2.144 56 D HA -0.184 4.456 4.640 0.000 0.000 0.199 56 D C 2.242 178.636 176.300 0.155 0.000 0.984 56 D CA 1.922 56.118 54.000 0.328 0.000 0.834 56 D CB -0.964 40.012 40.800 0.292 0.000 0.955 56 D HN 0.249 nan 8.370 nan 0.000 0.465 57 A N 0.460 123.404 122.820 0.207 0.000 1.902 57 A HA -0.173 4.147 4.320 0.000 0.000 0.217 57 A C 2.087 179.763 177.584 0.153 0.000 1.181 57 A CA 1.242 53.387 52.037 0.180 0.000 0.623 57 A CB -1.007 18.139 19.000 0.243 0.000 0.818 57 A HN 0.358 nan 8.150 nan 0.000 0.443 58 W N 1.552 122.818 121.300 -0.057 0.000 2.381 58 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 58 W C 1.760 178.084 176.519 -0.326 0.000 1.205 58 W CA 1.375 58.594 57.345 -0.210 0.000 1.285 58 W CB -0.957 28.382 29.460 -0.203 0.000 1.133 58 W HN 0.463 nan 8.180 nan 0.000 0.521 59 N N 0.516 118.972 118.700 -0.406 0.000 2.149 59 N HA -0.222 4.518 4.740 0.000 0.000 0.188 59 N C 1.565 176.926 175.510 -0.249 0.000 1.019 59 N CA 2.067 54.776 53.050 -0.568 0.000 0.857 59 N CB -0.419 37.664 38.487 -0.675 0.000 0.997 59 N HN 0.011 nan 8.380 nan 0.000 0.426 60 E N -0.105 120.026 120.200 -0.115 0.000 2.265 60 E HA -0.084 4.266 4.350 0.000 0.000 0.196 60 E C 1.377 177.929 176.600 -0.080 0.000 0.996 60 E CA 0.517 56.880 56.400 -0.061 0.000 0.832 60 E CB -0.075 29.621 29.700 -0.006 0.000 0.756 60 E HN 0.553 nan 8.360 nan 0.000 0.491 61 L N 0.488 121.648 121.223 -0.105 0.000 2.592 61 L HA 0.099 4.439 4.340 0.000 0.000 0.227 61 L C 1.155 177.960 176.870 -0.108 0.000 1.127 61 L CA -0.164 54.599 54.840 -0.128 0.000 0.884 61 L CB -0.094 41.838 42.059 -0.211 0.000 1.065 61 L HN -0.134 nan 8.230 nan 0.000 0.457 62 K N 1.087 121.410 120.400 -0.129 0.000 2.530 62 K HA 0.074 4.394 4.320 0.000 0.000 0.280 62 K C 1.156 177.703 176.600 -0.088 0.000 1.004 62 K CA 1.111 57.319 56.287 -0.132 0.000 1.071 62 K CB 0.235 32.637 32.500 -0.163 0.000 0.876 62 K HN 0.261 nan 8.250 nan 0.000 0.487 63 G N 2.523 111.277 108.800 -0.076 0.000 2.213 63 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 63 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 63 G C 0.081 174.949 174.900 -0.052 0.000 0.992 63 G CA 0.162 45.227 45.100 -0.057 0.000 0.632 63 G HN 0.650 nan 8.290 nan 0.000 0.511 64 T N 2.526 117.042 114.554 -0.063 0.000 2.851 64 T HA 0.516 4.866 4.350 0.000 0.000 0.298 64 T C 0.946 175.608 174.700 -0.064 0.000 0.977 64 T CA 0.550 62.614 62.100 -0.061 0.000 1.126 64 T CB 1.327 70.140 68.868 -0.091 0.000 0.916 64 T HN 1.157 nan 8.240 nan 0.000 0.529 65 S N 3.123 118.791 115.700 -0.053 0.000 2.585 65 S HA 0.212 4.682 4.470 0.000 0.000 0.273 65 S C 1.230 175.777 174.600 -0.089 0.000 1.339 65 S CA -0.751 57.411 58.200 -0.062 0.000 1.028 65 S CB 0.873 64.046 63.200 -0.046 0.000 0.906 65 S HN 0.675 nan 8.310 nan 0.000 0.528 66 K N 0.703 121.034 120.400 -0.115 0.000 2.097 66 K HA -0.107 4.213 4.320 0.000 0.000 0.206 66 K C 2.006 178.500 176.600 -0.177 0.000 1.049 66 K CA 1.327 57.506 56.287 -0.179 0.000 0.933 66 K CB -0.131 32.252 32.500 -0.196 0.000 0.717 66 K HN 0.579 nan 8.250 nan 0.000 0.442 67 E N 1.223 121.354 120.200 -0.114 0.000 2.051 67 E HA -0.176 4.174 4.350 0.000 0.000 0.192 67 E C 1.640 178.215 176.600 -0.043 0.000 0.991 67 E CA 1.251 57.603 56.400 -0.080 0.000 0.799 67 E CB -0.137 29.535 29.700 -0.048 0.000 0.748 67 E HN 0.273 nan 8.360 nan 0.000 0.449 68 D N 0.190 120.575 120.400 -0.025 0.000 2.144 68 D HA -0.075 4.565 4.640 0.000 0.000 0.200 68 D C 1.800 178.135 176.300 0.059 0.000 0.978 68 D CA 1.210 55.222 54.000 0.022 0.000 0.833 68 D CB -0.176 40.636 40.800 0.021 0.000 0.961 68 D HN 0.131 nan 8.370 nan 0.000 0.470 69 A N 0.883 123.707 122.820 0.005 0.000 1.902 69 A HA -0.165 4.155 4.320 0.000 0.000 0.217 69 A C 2.283 179.924 177.584 0.095 0.000 1.181 69 A CA 1.291 53.361 52.037 0.055 0.000 0.623 69 A CB -0.529 18.397 19.000 -0.123 0.000 0.818 69 A HN 0.135 nan 8.150 nan 0.000 0.443 70 M N -0.663 118.888 119.600 -0.082 0.000 2.086 70 M HA -0.182 4.298 4.480 0.000 0.000 0.261 70 M C 2.143 178.573 176.300 0.216 0.000 1.067 70 M CA 1.868 57.137 55.300 -0.051 0.000 1.116 70 M CB -0.429 32.020 32.600 -0.253 0.000 1.348 70 M HN 0.345 nan 8.290 nan 0.000 0.407 71 K N 0.401 120.883 120.400 0.138 0.000 2.057 71 K HA -0.099 4.221 4.320 0.000 0.000 0.207 71 K C 2.110 178.822 176.600 0.187 0.000 1.049 71 K CA 1.520 57.896 56.287 0.149 0.000 0.931 71 K CB -0.326 32.231 32.500 0.095 0.000 0.714 71 K HN 0.296 nan 8.250 nan 0.000 0.440 72 A N 0.723 123.673 122.820 0.217 0.000 1.930 72 A HA -0.189 4.131 4.320 0.000 0.000 0.217 72 A C 2.066 179.822 177.584 0.286 0.000 1.175 72 A CA 1.155 53.333 52.037 0.235 0.000 0.627 72 A CB -0.706 18.438 19.000 0.239 0.000 0.815 72 A HN 0.409 nan 8.150 nan 0.000 0.443 73 Y N 0.471 120.908 120.300 0.227 0.000 2.145 73 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 73 Y C 2.023 178.047 175.900 0.206 0.000 1.145 73 Y CA 1.972 60.244 58.100 0.286 0.000 1.148 73 Y CB -0.254 38.473 38.460 0.445 0.000 0.981 73 Y HN 0.261 nan 8.280 nan 0.000 0.507 74 I N 0.168 120.970 120.570 0.386 0.000 2.208 74 I HA -0.334 3.836 4.170 0.000 0.000 0.245 74 I C 1.919 178.070 176.117 0.056 0.000 1.097 74 I CA 1.672 63.099 61.300 0.213 0.000 1.363 74 I CB -0.455 37.686 38.000 0.236 0.000 1.051 74 I HN 0.242 nan 8.210 nan 0.000 0.413 75 D N 0.671 121.106 120.400 0.058 0.000 2.144 75 D HA -0.201 4.439 4.640 0.000 0.000 0.199 75 D C 2.076 178.318 176.300 -0.097 0.000 0.984 75 D CA 1.160 55.154 54.000 -0.010 0.000 0.834 75 D CB -0.168 40.635 40.800 0.006 0.000 0.955 75 D HN 0.128 nan 8.370 nan 0.000 0.465 76 K N 0.878 121.188 120.400 -0.150 0.000 2.057 76 K HA -0.051 4.269 4.320 0.000 0.000 0.206 76 K C 1.905 178.370 176.600 -0.226 0.000 1.050 76 K CA 0.655 56.766 56.287 -0.293 0.000 0.935 76 K CB -0.497 31.746 32.500 -0.427 0.000 0.715 76 K HN -0.063 nan 8.250 nan 0.000 0.439 77 V N 1.643 121.417 119.914 -0.234 0.000 2.407 77 V HA -0.205 3.915 4.120 0.000 0.000 0.248 77 V C 2.188 178.219 176.094 -0.105 0.000 1.055 77 V CA 1.921 64.103 62.300 -0.197 0.000 1.049 77 V CB -0.473 31.215 31.823 -0.226 0.000 0.662 77 V HN 0.362 nan 8.190 nan 0.000 0.455 78 E N -0.113 120.036 120.200 -0.084 0.000 2.077 78 E HA -0.245 4.105 4.350 0.000 0.000 0.193 78 E C 2.195 178.750 176.600 -0.075 0.000 0.989 78 E CA 1.353 57.718 56.400 -0.059 0.000 0.800 78 E CB -0.207 29.467 29.700 -0.042 0.000 0.746 78 E HN 0.740 nan 8.360 nan 0.000 0.452 79 E N 0.518 120.656 120.200 -0.104 0.000 2.077 79 E HA -0.141 4.209 4.350 0.000 0.000 0.193 79 E C 2.246 178.776 176.600 -0.117 0.000 0.989 79 E CA 0.676 57.003 56.400 -0.122 0.000 0.800 79 E CB 0.011 29.613 29.700 -0.164 0.000 0.746 79 E HN 0.176 nan 8.360 nan 0.000 0.452 80 L N 0.318 121.493 121.223 -0.081 0.000 2.109 80 L HA -0.130 4.210 4.340 0.000 0.000 0.207 80 L C 2.531 179.423 176.870 0.036 0.000 1.086 80 L CA 0.983 55.832 54.840 0.016 0.000 0.760 80 L CB -0.308 41.807 42.059 0.094 0.000 0.910 80 L HN 0.037 nan 8.230 nan 0.000 0.437 81 K N 0.527 120.925 120.400 -0.002 0.000 2.063 81 K HA -0.186 4.134 4.320 0.000 0.000 0.208 81 K C 2.154 178.743 176.600 -0.018 0.000 1.048 81 K CA 1.462 57.753 56.287 0.006 0.000 0.928 81 K CB -0.044 32.448 32.500 -0.013 0.000 0.713 81 K HN 0.240 nan 8.250 nan 0.000 0.442 82 K N 0.688 121.054 120.400 -0.057 0.000 2.103 82 K HA -0.129 4.192 4.320 0.000 0.000 0.204 82 K C 2.128 178.654 176.600 -0.124 0.000 1.052 82 K CA 1.019 57.261 56.287 -0.076 0.000 0.945 82 K CB 0.033 32.486 32.500 -0.080 0.000 0.722 82 K HN 0.049 nan 8.250 nan 0.000 0.443 83 K N 0.024 120.296 120.400 -0.213 0.000 2.057 83 K HA -0.132 4.188 4.320 0.000 0.000 0.206 83 K C 1.207 177.521 176.600 -0.475 0.000 1.050 83 K CA 1.445 57.479 56.287 -0.422 0.000 0.935 83 K CB 0.109 32.198 32.500 -0.684 0.000 0.715 83 K HN 0.103 nan 8.250 nan 0.000 0.439 84 Y N -0.614 119.668 120.300 -0.030 0.000 2.444 84 Y HA 0.312 4.862 4.550 0.000 0.000 0.252 84 Y C 0.801 176.692 175.900 -0.015 0.000 1.091 84 Y CA 0.188 58.276 58.100 -0.021 0.000 1.276 84 Y CB 0.875 39.322 38.460 -0.021 0.000 1.170 84 Y HN 0.261 nan 8.280 nan 0.000 0.517 85 G N 1.580 110.442 108.800 0.103 0.000 2.787 85 G HA2 -0.171 3.789 3.960 0.000 0.000 0.685 85 G HA3 -0.171 3.789 3.960 0.000 0.000 0.685 85 G C -0.518 174.427 174.900 0.074 0.000 1.437 85 G CA -0.305 44.832 45.100 0.062 0.000 0.872 85 G HN 0.478 nan 8.290 nan 0.000 0.566 86 I N 0.000 120.599 120.570 0.048 0.000 2.984 86 I HA 0.000 4.170 4.170 0.000 0.000 0.288 86 I CA 0.000 61.336 61.300 0.059 0.000 1.566 86 I CB 0.000 38.020 38.000 0.034 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494