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 1vck_1_A DATA FIRST_RESID 4 DATA SEQUENCE IWLKVCAASD MQPGTIRRVN RVGAAPLAVY RVGDQFYATE DTCTHGIASL DATA SEQUENCE SEGTLDGDVI ECPFHGGAFN VCTGMPASSP CTVPLGVFEV EVKEGEVYVA DATA SEQUENCE GEKK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.002 176.117 -0.192 0.000 1.063 4 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 4 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 5 W N 6.837 128.170 121.300 0.056 0.000 2.478 5 W HA 0.774 5.434 4.660 0.000 0.000 0.318 5 W C -0.604 175.996 176.519 0.134 0.000 1.062 5 W CA -0.553 56.849 57.345 0.096 0.000 1.210 5 W CB 1.370 30.869 29.460 0.065 0.000 1.325 5 W HN 0.178 nan 8.180 nan 0.000 0.496 6 L N 3.601 125.008 121.223 0.306 0.000 2.282 6 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 6 L C 0.458 177.427 176.870 0.164 0.000 1.033 6 L CA -1.122 53.827 54.840 0.182 0.000 0.807 6 L CB 1.139 43.230 42.059 0.054 0.000 1.209 6 L HN 0.328 nan 8.230 nan 0.000 0.423 7 K N 2.100 122.541 120.400 0.068 0.000 2.412 7 K HA 0.160 4.479 4.320 -0.000 0.000 0.284 7 K C 0.330 176.815 176.600 -0.191 0.000 1.046 7 K CA -0.236 55.921 56.287 -0.216 0.000 0.999 7 K CB 1.080 33.476 32.500 -0.173 0.000 0.941 7 K HN 0.474 nan 8.250 nan 0.000 0.474 8 V N 4.044 123.800 119.914 -0.263 0.000 2.391 8 V HA -0.006 4.114 4.120 -0.000 0.000 0.237 8 V C 0.635 176.628 176.094 -0.168 0.000 1.046 8 V CA 1.012 63.211 62.300 -0.168 0.000 1.053 8 V CB -0.138 31.603 31.823 -0.137 0.000 0.704 8 V HN 1.114 nan 8.190 nan 0.000 0.475 9 C N -1.712 117.458 119.300 -0.217 0.000 3.209 9 C HA 0.758 5.218 4.460 -0.000 0.000 0.353 9 C C -0.311 174.570 174.990 -0.183 0.000 1.436 9 C CA -1.042 57.880 59.018 -0.161 0.000 1.186 9 C CB 0.797 28.484 27.740 -0.088 0.000 1.550 9 C HN 0.710 nan 8.230 nan 0.000 0.435 10 A N 0.680 123.431 122.820 -0.116 0.000 2.366 10 A HA 0.690 5.010 4.320 -0.000 0.000 0.272 10 A C 1.372 178.916 177.584 -0.066 0.000 1.135 10 A CA 0.480 52.459 52.037 -0.097 0.000 0.804 10 A CB 0.422 19.389 19.000 -0.055 0.000 1.064 10 A HN 2.535 nan 8.150 nan 0.000 0.499 11 A N 2.309 125.076 122.820 -0.089 0.000 1.927 11 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 11 A C 2.344 179.999 177.584 0.118 0.000 1.185 11 A CA 2.612 54.651 52.037 0.003 0.000 0.639 11 A CB -1.089 17.905 19.000 -0.010 0.000 0.820 11 A HN 1.715 nan 8.150 nan 0.000 0.451 12 S N -0.487 115.246 115.700 0.055 0.000 2.507 12 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 12 S C 0.982 175.609 174.600 0.045 0.000 0.988 12 S CA 1.204 59.435 58.200 0.053 0.000 0.944 12 S CB -0.315 62.901 63.200 0.027 0.000 0.762 12 S HN 0.564 nan 8.310 nan 0.000 0.526 13 D N 0.742 121.164 120.400 0.038 0.000 2.349 13 D HA 0.213 4.853 4.640 -0.000 0.000 0.215 13 D C 0.136 176.464 176.300 0.047 0.000 1.016 13 D CA 0.479 54.495 54.000 0.027 0.000 0.870 13 D CB 0.093 40.895 40.800 0.004 0.000 0.917 13 D HN 0.466 nan 8.370 nan 0.000 0.524 14 M N 1.450 121.105 119.600 0.091 0.000 2.114 14 M HA 0.145 4.625 4.480 -0.000 0.000 0.332 14 M C -0.282 176.062 176.300 0.072 0.000 1.014 14 M CA -0.581 54.781 55.300 0.104 0.000 0.956 14 M CB 2.140 34.867 32.600 0.211 0.000 1.551 14 M HN -0.337 nan 8.290 nan 0.000 0.427 15 Q N 3.323 123.144 119.800 0.035 0.000 2.340 15 Q HA 0.369 4.709 4.340 -0.000 0.000 0.249 15 Q C -2.277 173.716 176.000 -0.012 0.000 0.957 15 Q CA -1.620 54.191 55.803 0.013 0.000 0.882 15 Q CB 0.452 29.196 28.738 0.010 0.000 1.235 15 Q HN 0.327 nan 8.270 nan 0.000 0.439 16 P HA -0.008 nan 4.420 nan 0.000 0.265 16 P C 0.397 177.682 177.300 -0.025 0.000 1.193 16 P CA 1.013 64.079 63.100 -0.057 0.000 0.765 16 P CB 0.374 32.045 31.700 -0.048 0.000 0.823 17 G N 1.196 109.984 108.800 -0.019 0.000 2.157 17 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 17 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 17 G C 0.298 175.219 174.900 0.036 0.000 0.979 17 G CA 0.299 45.408 45.100 0.015 0.000 0.650 17 G HN 0.799 nan 8.290 nan 0.000 0.529 18 T N -1.315 113.257 114.554 0.031 0.000 2.948 18 T HA 0.824 5.173 4.350 -0.000 0.000 0.285 18 T C 0.091 174.824 174.700 0.055 0.000 1.019 18 T CA -0.779 61.344 62.100 0.038 0.000 1.013 18 T CB 2.534 71.416 68.868 0.023 0.000 1.117 18 T HN 0.624 nan 8.240 nan 0.000 0.533 19 I N 0.324 120.909 120.570 0.025 0.000 2.689 19 I HA 0.579 4.749 4.170 -0.000 0.000 0.299 19 I C -0.168 175.908 176.117 -0.068 0.000 1.059 19 I CA -1.284 59.991 61.300 -0.042 0.000 1.055 19 I CB 2.239 40.202 38.000 -0.063 0.000 1.243 19 I HN 0.418 nan 8.210 nan 0.000 0.425 20 R N 3.608 124.037 120.500 -0.119 0.000 2.532 20 R HA 0.423 4.763 4.340 -0.000 0.000 0.297 20 R C -0.863 175.355 176.300 -0.137 0.000 0.984 20 R CA -0.833 55.212 56.100 -0.092 0.000 0.884 20 R CB 2.757 33.029 30.300 -0.048 0.000 1.182 20 R HN 0.634 nan 8.270 nan 0.000 0.442 21 R N 2.324 122.758 120.500 -0.110 0.000 2.357 21 R HA 0.394 4.734 4.340 -0.000 0.000 0.296 21 R C -1.048 175.190 176.300 -0.104 0.000 1.052 21 R CA -0.266 55.764 56.100 -0.116 0.000 0.988 21 R CB 1.002 31.250 30.300 -0.086 0.000 1.025 21 R HN 0.275 nan 8.270 nan 0.000 0.469 22 V N 5.346 125.188 119.914 -0.121 0.000 2.443 22 V HA 0.228 4.348 4.120 -0.000 0.000 0.293 22 V C -0.384 175.643 176.094 -0.113 0.000 1.021 22 V CA -1.067 61.166 62.300 -0.111 0.000 0.848 22 V CB 1.569 33.319 31.823 -0.122 0.000 0.998 22 V HN 0.817 nan 8.190 nan 0.000 0.424 23 N N 4.337 122.987 118.700 -0.084 0.000 2.525 23 N HA 0.479 5.219 4.740 -0.000 0.000 0.271 23 N C -0.265 175.201 175.510 -0.073 0.000 1.194 23 N CA -0.238 52.768 53.050 -0.073 0.000 0.964 23 N CB 1.505 39.962 38.487 -0.051 0.000 1.126 23 N HN 0.566 nan 8.380 nan 0.000 0.452 24 R N 0.138 120.596 120.500 -0.071 0.000 2.854 24 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 24 R C -0.780 175.498 176.300 -0.036 0.000 0.996 24 R CA -0.921 55.143 56.100 -0.060 0.000 0.961 24 R CB 1.613 31.865 30.300 -0.081 0.000 1.182 24 R HN 0.207 nan 8.270 nan 0.000 0.479 25 V N 1.728 121.628 119.914 -0.023 0.000 2.432 25 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 25 V C 1.069 177.157 176.094 -0.009 0.000 1.046 25 V CA 0.673 62.965 62.300 -0.013 0.000 0.945 25 V CB 0.882 32.701 31.823 -0.006 0.000 0.992 25 V HN 1.103 nan 8.190 nan 0.000 0.471 26 G N 3.678 112.474 108.800 -0.008 0.000 2.176 26 G HA2 0.131 4.091 3.960 -0.000 0.000 0.252 26 G HA3 0.131 4.091 3.960 -0.000 0.000 0.252 26 G C 0.102 175.000 174.900 -0.002 0.000 1.024 26 G CA 0.398 45.496 45.100 -0.004 0.000 0.755 26 G HN 1.795 nan 8.290 nan 0.000 0.507 27 A N -1.720 121.095 122.820 -0.009 0.000 2.586 27 A HA 1.020 5.340 4.320 -0.000 0.000 0.291 27 A C 0.175 177.745 177.584 -0.023 0.000 1.062 27 A CA 0.183 52.215 52.037 -0.008 0.000 0.666 27 A CB 0.154 19.153 19.000 -0.000 0.000 1.281 27 A HN 2.122 nan 8.150 nan 0.000 0.421 28 A N 1.508 124.316 122.820 -0.020 0.000 2.425 28 A HA 0.630 4.949 4.320 -0.000 0.000 0.242 28 A C -1.969 175.571 177.584 -0.073 0.000 1.077 28 A CA -0.710 51.308 52.037 -0.032 0.000 0.781 28 A CB -0.595 18.396 19.000 -0.015 0.000 1.020 28 A HN 0.620 nan 8.150 nan 0.000 0.494 29 P HA 0.356 nan 4.420 nan 0.000 0.274 29 P C -0.761 176.437 177.300 -0.171 0.000 1.256 29 P CA -0.027 63.003 63.100 -0.117 0.000 0.795 29 P CB 0.625 32.274 31.700 -0.085 0.000 1.038 30 L N -0.055 121.033 121.223 -0.225 0.000 2.313 30 L HA 0.763 5.103 4.340 -0.000 0.000 0.268 30 L C 0.271 177.009 176.870 -0.219 0.000 1.010 30 L CA -1.199 53.469 54.840 -0.286 0.000 0.814 30 L CB 1.752 43.542 42.059 -0.448 0.000 1.304 30 L HN 0.373 nan 8.230 nan 0.000 0.441 31 A N 1.071 123.752 122.820 -0.231 0.000 2.343 31 A HA 0.744 5.064 4.320 -0.000 0.000 0.316 31 A C -1.033 176.273 177.584 -0.463 0.000 1.104 31 A CA -0.469 51.342 52.037 -0.377 0.000 0.768 31 A CB 1.609 20.327 19.000 -0.471 0.000 1.213 31 A HN 0.341 nan 8.150 nan 0.000 0.456 32 V N 3.158 122.828 119.914 -0.408 0.000 2.417 32 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 32 V C -1.246 174.711 176.094 -0.228 0.000 1.024 32 V CA -0.316 61.879 62.300 -0.175 0.000 0.861 32 V CB 0.804 32.624 31.823 -0.005 0.000 0.985 32 V HN 0.756 nan 8.190 nan 0.000 0.436 33 Y N 3.156 123.550 120.300 0.157 0.000 2.377 33 Y HA 0.660 5.210 4.550 -0.000 0.000 0.339 33 Y C 0.279 176.204 175.900 0.041 0.000 1.011 33 Y CA -1.003 57.165 58.100 0.113 0.000 1.093 33 Y CB 1.379 39.920 38.460 0.135 0.000 1.201 33 Y HN 0.515 nan 8.280 nan 0.000 0.455 34 R N 2.209 122.745 120.500 0.061 0.000 2.246 34 R HA 0.664 5.004 4.340 -0.000 0.000 0.332 34 R C -2.002 174.207 176.300 -0.152 0.000 0.974 34 R CA -0.470 55.445 56.100 -0.308 0.000 0.837 34 R CB 0.603 30.636 30.300 -0.445 0.000 1.145 34 R HN 0.633 nan 8.270 nan 0.000 0.467 35 V N 6.161 125.998 119.914 -0.127 0.000 2.311 35 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 35 V C 1.121 177.167 176.094 -0.079 0.000 1.022 35 V CA 0.400 62.694 62.300 -0.011 0.000 0.830 35 V CB 0.480 32.401 31.823 0.163 0.000 1.012 35 V HN 1.149 nan 8.190 nan 0.000 0.452 36 G N 4.972 113.724 108.800 -0.081 0.000 2.574 36 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.301 36 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.301 36 G C 0.359 175.171 174.900 -0.146 0.000 1.166 36 G CA 0.600 45.655 45.100 -0.074 0.000 0.971 36 G HN 0.600 nan 8.290 nan 0.000 0.542 37 D N 1.653 121.979 120.400 -0.122 0.000 2.395 37 D HA 0.197 4.837 4.640 -0.000 0.000 0.213 37 D C 0.564 176.760 176.300 -0.174 0.000 1.110 37 D CA 0.294 54.219 54.000 -0.125 0.000 0.835 37 D CB 0.410 41.207 40.800 -0.006 0.000 0.965 37 D HN 0.378 nan 8.370 nan 0.000 0.505 38 Q N 0.179 119.823 119.800 -0.261 0.000 2.222 38 Q HA 0.426 4.765 4.340 -0.000 0.000 0.252 38 Q C -0.458 175.190 176.000 -0.587 0.000 0.926 38 Q CA -0.319 55.308 55.803 -0.294 0.000 0.899 38 Q CB 1.315 29.906 28.738 -0.246 0.000 1.250 38 Q HN -0.035 nan 8.270 nan 0.000 0.441 39 F N 1.269 120.972 119.950 -0.412 0.000 2.520 39 F HA 0.482 5.009 4.527 -0.000 0.000 0.322 39 F C -0.657 174.870 175.800 -0.455 0.000 1.103 39 F CA -0.719 57.118 58.000 -0.271 0.000 0.926 39 F CB 1.283 40.230 39.000 -0.088 0.000 1.154 39 F HN 0.342 nan 8.300 nan 0.000 0.453 40 Y N 0.894 121.393 120.300 0.332 0.000 2.605 40 Y HA 0.829 5.379 4.550 -0.000 0.000 0.343 40 Y C -0.362 175.766 175.900 0.380 0.000 1.036 40 Y CA -1.608 56.675 58.100 0.305 0.000 1.065 40 Y CB 2.140 40.734 38.460 0.222 0.000 1.288 40 Y HN 0.668 nan 8.280 nan 0.000 0.481 41 A N 0.838 123.967 122.820 0.514 0.000 2.520 41 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 41 A C -0.673 177.172 177.584 0.434 0.000 1.051 41 A CA -0.276 51.996 52.037 0.390 0.000 0.690 41 A CB 1.414 20.564 19.000 0.250 0.000 1.281 41 A HN 0.840 nan 8.150 nan 0.000 0.402 42 T N -1.137 113.640 114.554 0.372 0.000 2.778 42 T HA 0.659 5.009 4.350 -0.000 0.000 0.293 42 T C -0.544 174.249 174.700 0.155 0.000 1.144 42 T CA -0.776 61.538 62.100 0.355 0.000 1.010 42 T CB 0.861 69.896 68.868 0.278 0.000 1.325 42 T HN 0.630 nan 8.240 nan 0.000 0.515 43 E N 0.413 120.712 120.200 0.165 0.000 2.398 43 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 43 E C 0.132 176.719 176.600 -0.022 0.000 1.046 43 E CA -0.070 56.344 56.400 0.022 0.000 0.908 43 E CB 0.737 30.478 29.700 0.068 0.000 0.963 43 E HN 0.797 nan 8.360 nan 0.000 0.431 44 D N 1.169 121.530 120.400 -0.064 0.000 2.277 44 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 44 D C -0.227 176.066 176.300 -0.011 0.000 0.962 44 D CA 0.607 54.579 54.000 -0.047 0.000 0.865 44 D CB 0.391 41.145 40.800 -0.077 0.000 0.939 44 D HN 0.236 nan 8.370 nan 0.000 0.510 45 T N 0.607 115.153 114.554 -0.013 0.000 2.780 45 T HA 0.144 4.494 4.350 -0.000 0.000 0.294 45 T C 0.060 174.764 174.700 0.007 0.000 0.949 45 T CA -0.646 61.464 62.100 0.017 0.000 1.074 45 T CB 0.950 69.831 68.868 0.021 0.000 0.910 45 T HN 0.171 nan 8.240 nan 0.000 0.501 46 C N 4.385 123.732 119.300 0.079 0.000 2.657 46 C HA 0.141 4.600 4.460 -0.000 0.000 0.420 46 C C 2.323 177.408 174.990 0.159 0.000 1.323 46 C CA 0.438 59.543 59.018 0.146 0.000 1.894 46 C CB -0.457 27.486 27.740 0.337 0.000 2.681 46 C HN 1.084 nan 8.230 nan 0.000 0.613 47 T N 0.638 115.322 114.554 0.217 0.000 3.113 47 T HA -0.067 4.282 4.350 -0.000 0.000 0.256 47 T C 1.498 176.366 174.700 0.279 0.000 1.131 47 T CA 1.417 63.647 62.100 0.216 0.000 1.074 47 T CB -0.502 68.502 68.868 0.227 0.000 0.944 47 T HN 0.930 nan 8.240 nan 0.000 0.516 48 H N 0.932 120.154 119.070 0.254 0.000 2.592 48 H HA 0.427 4.983 4.556 -0.000 0.000 0.265 48 H C 0.776 176.198 175.328 0.157 0.000 0.955 48 H CA 0.721 56.881 56.048 0.186 0.000 1.175 48 H CB 0.331 30.215 29.762 0.204 0.000 1.433 48 H HN 0.570 nan 8.280 nan 0.000 0.537 49 G N 0.427 109.300 108.800 0.122 0.000 2.441 49 G HA2 0.210 4.170 3.960 -0.000 0.000 0.294 49 G HA3 0.210 4.170 3.960 -0.000 0.000 0.294 49 G C -1.172 173.779 174.900 0.085 0.000 1.393 49 G CA -0.695 44.425 45.100 0.033 0.000 0.796 49 G HN 0.067 nan 8.290 nan 0.000 0.494 50 I N 1.809 122.399 120.570 0.034 0.000 2.352 50 I HA 0.456 4.626 4.170 -0.000 0.000 0.303 50 I C 0.734 176.918 176.117 0.113 0.000 1.194 50 I CA -0.060 61.270 61.300 0.051 0.000 1.518 50 I CB -0.873 37.134 38.000 0.012 0.000 1.489 50 I HN 0.677 nan 8.210 nan 0.000 0.702 51 A N 3.924 126.854 122.820 0.183 0.000 2.486 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 51 A C -0.227 177.463 177.584 0.177 0.000 1.048 51 A CA -0.559 51.650 52.037 0.287 0.000 0.696 51 A CB 1.738 21.041 19.000 0.505 0.000 1.278 51 A HN 0.390 nan 8.150 nan 0.000 0.405 52 S N 1.718 117.498 115.700 0.133 0.000 2.430 52 S HA 0.389 4.859 4.470 -0.000 0.000 0.289 52 S C 0.973 175.609 174.600 0.061 0.000 1.143 52 S CA -0.648 57.593 58.200 0.069 0.000 1.067 52 S CB -0.279 62.944 63.200 0.037 0.000 0.964 52 S HN 0.571 nan 8.310 nan 0.000 0.485 53 L N 4.404 125.672 121.223 0.075 0.000 2.201 53 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 53 L C 2.583 179.512 176.870 0.098 0.000 1.105 53 L CA 1.156 56.066 54.840 0.117 0.000 0.775 53 L CB -0.572 41.589 42.059 0.170 0.000 0.913 53 L HN 0.806 nan 8.230 nan 0.000 0.440 54 S N -1.395 114.319 115.700 0.024 0.000 2.547 54 S HA -0.073 4.396 4.470 -0.000 0.000 0.235 54 S C 1.467 176.065 174.600 -0.003 0.000 0.980 54 S CA 0.547 58.735 58.200 -0.020 0.000 0.941 54 S CB -0.130 63.018 63.200 -0.085 0.000 0.763 54 S HN 0.386 nan 8.310 nan 0.000 0.532 55 E N 1.217 121.416 120.200 -0.001 0.000 2.474 55 E HA 0.268 4.618 4.350 -0.000 0.000 0.195 55 E C 1.122 177.698 176.600 -0.040 0.000 1.039 55 E CA 0.144 56.530 56.400 -0.024 0.000 0.881 55 E CB 0.475 30.154 29.700 -0.034 0.000 0.970 55 E HN 0.618 nan 8.360 nan 0.000 0.486 56 G N 0.297 109.095 108.800 -0.004 0.000 2.531 56 G HA2 0.250 4.210 3.960 -0.000 0.000 0.253 56 G HA3 0.250 4.210 3.960 -0.000 0.000 0.253 56 G C -0.282 174.626 174.900 0.012 0.000 1.439 56 G CA -0.153 44.941 45.100 -0.010 0.000 1.056 56 G HN -0.018 nan 8.290 nan 0.000 0.555 57 T N 0.612 115.178 114.554 0.021 0.000 2.815 57 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 57 T C -0.782 173.943 174.700 0.043 0.000 1.000 57 T CA -0.257 61.857 62.100 0.022 0.000 0.958 57 T CB 1.521 70.388 68.868 -0.002 0.000 0.944 57 T HN 0.337 nan 8.240 nan 0.000 0.442 58 L N 4.016 125.275 121.223 0.060 0.000 2.283 58 L HA 0.441 4.780 4.340 -0.000 0.000 0.287 58 L C -0.323 176.561 176.870 0.023 0.000 1.073 58 L CA -0.045 54.830 54.840 0.059 0.000 0.822 58 L CB 0.351 42.480 42.059 0.116 0.000 1.186 58 L HN 0.503 nan 8.230 nan 0.000 0.436 59 D N 4.833 125.233 120.400 0.000 0.000 2.460 59 D HA 0.494 5.134 4.640 -0.000 0.000 0.232 59 D C 0.663 176.952 176.300 -0.018 0.000 1.079 59 D CA 0.823 54.818 54.000 -0.008 0.000 0.864 59 D CB 1.099 41.892 40.800 -0.013 0.000 1.048 59 D HN 0.823 nan 8.370 nan 0.000 0.523 60 G N 5.008 113.801 108.800 -0.011 0.000 2.557 60 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 60 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 60 G C 0.377 175.262 174.900 -0.024 0.000 1.162 60 G CA 0.583 45.674 45.100 -0.015 0.000 0.964 60 G HN 0.602 nan 8.290 nan 0.000 0.541 61 D N 0.055 120.423 120.400 -0.054 0.000 2.538 61 D HA 0.444 5.084 4.640 -0.000 0.000 0.231 61 D C 0.204 176.408 176.300 -0.160 0.000 1.229 61 D CA 0.034 53.970 54.000 -0.107 0.000 0.828 61 D CB 0.453 41.172 40.800 -0.136 0.000 1.035 61 D HN 0.602 nan 8.370 nan 0.000 0.495 62 V N 1.381 121.228 119.914 -0.111 0.000 2.409 62 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 62 V C -0.433 175.616 176.094 -0.075 0.000 1.020 62 V CA -1.079 61.163 62.300 -0.096 0.000 0.848 62 V CB 1.763 33.548 31.823 -0.063 0.000 0.990 62 V HN 0.125 nan 8.190 nan 0.000 0.430 63 I N 4.813 125.339 120.570 -0.073 0.000 2.325 63 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 63 I C 0.284 176.454 176.117 0.088 0.000 1.019 63 I CA 0.238 61.545 61.300 0.012 0.000 1.302 63 I CB 0.999 39.016 38.000 0.027 0.000 1.401 63 I HN 0.661 nan 8.210 nan 0.000 0.485 64 E N 6.705 126.942 120.200 0.061 0.000 2.200 64 E HA 0.197 4.547 4.350 -0.000 0.000 0.283 64 E C -0.619 176.019 176.600 0.063 0.000 1.015 64 E CA -0.612 55.814 56.400 0.044 0.000 0.819 64 E CB 1.145 30.847 29.700 0.004 0.000 1.081 64 E HN 0.710 nan 8.360 nan 0.000 0.397 65 C N 4.736 124.093 119.300 0.094 0.000 2.689 65 C HA 0.087 4.547 4.460 -0.000 0.000 0.409 65 C C -1.092 173.856 174.990 -0.069 0.000 1.293 65 C CA -1.408 57.667 59.018 0.095 0.000 2.136 65 C CB -0.010 27.858 27.740 0.214 0.000 2.719 65 C HN 0.659 nan 8.230 nan 0.000 0.644 66 P HA 0.050 nan 4.420 nan 0.000 0.228 66 P C -0.571 176.225 177.300 -0.840 0.000 1.151 66 P CA 1.281 64.025 63.100 -0.594 0.000 0.770 66 P CB -0.010 31.173 31.700 -0.860 0.000 0.786 67 F N -3.648 116.250 119.950 -0.086 0.000 2.611 67 F HA 0.360 4.887 4.527 0.000 0.000 0.324 67 F C 1.350 177.038 175.800 -0.186 0.000 1.061 67 F CA -0.941 56.896 58.000 -0.272 0.000 0.954 67 F CB 0.166 38.804 39.000 -0.604 0.000 1.301 67 F HN -0.088 nan 8.300 nan 0.000 0.482 68 H N -0.411 118.819 119.070 0.266 0.000 3.538 68 H HA -0.198 4.358 4.556 -0.000 0.000 0.237 68 H C 1.505 176.852 175.328 0.032 0.000 1.048 68 H CA 1.118 57.242 56.048 0.127 0.000 1.204 68 H CB -1.320 28.513 29.762 0.118 0.000 1.226 68 H HN 1.187 nan 8.280 nan 0.000 0.318 69 G N -0.498 108.364 108.800 0.102 0.000 2.143 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.249 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.249 69 G C 0.633 175.524 174.900 -0.014 0.000 0.981 69 G CA 0.319 45.436 45.100 0.028 0.000 0.665 69 G HN 1.018 nan 8.290 nan 0.000 0.528 70 G N -0.603 108.198 108.800 0.002 0.000 2.606 70 G HA2 0.818 4.778 3.960 -0.000 0.000 0.252 70 G HA3 0.818 4.778 3.960 -0.000 0.000 0.252 70 G C 0.092 174.916 174.900 -0.127 0.000 1.206 70 G CA 0.657 45.693 45.100 -0.107 0.000 0.861 70 G HN 1.797 nan 8.290 nan 0.000 0.561 71 A N -0.283 122.345 122.820 -0.320 0.000 2.608 71 A HA 0.761 5.081 4.320 -0.000 0.000 0.292 71 A C -1.655 175.631 177.584 -0.496 0.000 1.066 71 A CA -0.712 51.188 52.037 -0.229 0.000 0.676 71 A CB 0.980 19.913 19.000 -0.112 0.000 1.277 71 A HN 0.678 nan 8.150 nan 0.000 0.413 72 F N 0.748 120.677 119.950 -0.035 0.000 2.613 72 F HA 0.505 5.032 4.527 -0.000 0.000 0.314 72 F C 0.333 176.069 175.800 -0.107 0.000 1.075 72 F CA -0.788 57.182 58.000 -0.051 0.000 0.945 72 F CB 1.907 40.893 39.000 -0.024 0.000 1.310 72 F HN 0.610 nan 8.300 nan 0.000 0.467 73 N N 1.098 119.849 118.700 0.084 0.000 2.472 73 N HA 0.173 4.913 4.740 -0.000 0.000 0.277 73 N C 0.785 176.226 175.510 -0.114 0.000 1.081 73 N CA -0.055 52.961 53.050 -0.058 0.000 0.973 73 N CB 1.939 40.386 38.487 -0.067 0.000 1.105 73 N HN 0.652 nan 8.380 nan 0.000 0.470 74 V N 1.592 121.339 119.914 -0.279 0.000 3.041 74 V HA -0.067 4.053 4.120 -0.000 0.000 0.260 74 V C 1.926 177.829 176.094 -0.318 0.000 1.105 74 V CA 0.732 62.810 62.300 -0.371 0.000 1.125 74 V CB -0.995 30.396 31.823 -0.721 0.000 0.730 74 V HN 0.703 nan 8.190 nan 0.000 0.479 75 C N 1.810 120.823 119.300 -0.477 0.000 2.486 75 C HA 0.014 4.474 4.460 -0.000 0.000 0.279 75 C C 2.942 177.837 174.990 -0.160 0.000 1.302 75 C CA 1.352 60.056 59.018 -0.523 0.000 1.720 75 C CB -0.984 26.402 27.740 -0.589 0.000 2.030 75 C HN 0.761 nan 8.230 nan 0.000 0.490 76 T N -3.001 111.485 114.554 -0.113 0.000 3.014 76 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 76 T C 1.606 176.308 174.700 0.003 0.000 1.060 76 T CA 1.304 63.382 62.100 -0.036 0.000 1.040 76 T CB 0.049 68.900 68.868 -0.030 0.000 0.971 76 T HN 0.923 nan 8.240 nan 0.000 0.497 77 G N 1.819 110.627 108.800 0.013 0.000 2.184 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 77 G C 0.149 175.148 174.900 0.165 0.000 0.975 77 G CA 0.341 45.475 45.100 0.056 0.000 0.642 77 G HN 0.486 nan 8.290 nan 0.000 0.536 78 M N 0.747 120.425 119.600 0.129 0.000 2.242 78 M HA 0.299 4.779 4.480 -0.000 0.000 0.344 78 M C -2.116 174.286 176.300 0.170 0.000 1.140 78 M CA -2.416 52.967 55.300 0.139 0.000 1.160 78 M CB -0.098 32.531 32.600 0.049 0.000 1.491 78 M HN -0.125 nan 8.290 nan 0.000 0.459 79 P HA 0.081 nan 4.420 nan 0.000 0.266 79 P C -0.394 176.809 177.300 -0.162 0.000 1.195 79 P CA 0.248 63.229 63.100 -0.198 0.000 0.768 79 P CB 0.590 32.178 31.700 -0.186 0.000 0.838 80 A N 1.513 124.192 122.820 -0.236 0.000 2.358 80 A HA 0.359 4.678 4.320 -0.000 0.000 0.223 80 A C 0.660 178.153 177.584 -0.152 0.000 1.218 80 A CA 0.505 52.455 52.037 -0.144 0.000 0.942 80 A CB 0.170 19.106 19.000 -0.106 0.000 1.005 80 A HN 0.473 nan 8.150 nan 0.000 0.514 81 S N -1.095 114.475 115.700 -0.216 0.000 2.535 81 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 81 S C -0.357 174.119 174.600 -0.206 0.000 1.149 81 S CA 0.018 58.114 58.200 -0.172 0.000 0.888 81 S CB 1.410 64.528 63.200 -0.137 0.000 1.110 81 S HN 0.564 nan 8.310 nan 0.000 0.463 82 S N 2.919 118.526 115.700 -0.154 0.000 2.566 82 S HA 0.297 4.767 4.470 -0.000 0.000 0.280 82 S C -1.605 172.880 174.600 -0.192 0.000 1.343 82 S CA -0.663 57.439 58.200 -0.163 0.000 1.036 82 S CB 0.485 63.618 63.200 -0.112 0.000 0.866 82 S HN 0.656 nan 8.310 nan 0.000 0.526 83 P HA 0.215 nan 4.420 nan 0.000 0.257 83 P C -0.274 176.814 177.300 -0.353 0.000 1.281 83 P CA -0.212 62.679 63.100 -0.347 0.000 0.826 83 P CB -0.666 30.724 31.700 -0.515 0.000 1.237 84 C N 1.199 120.294 119.300 -0.341 0.000 2.653 84 C HA 0.218 4.677 4.460 -0.000 0.000 0.421 84 C C 2.075 176.982 174.990 -0.138 0.000 1.334 84 C CA 0.759 59.621 59.018 -0.259 0.000 1.885 84 C CB -0.321 27.034 27.740 -0.642 0.000 2.645 84 C HN 0.410 nan 8.230 nan 0.000 0.601 85 T N -1.446 113.112 114.554 0.006 0.000 3.051 85 T HA 0.114 4.464 4.350 -0.000 0.000 0.254 85 T C 0.031 174.786 174.700 0.092 0.000 0.916 85 T CA 0.046 62.164 62.100 0.029 0.000 0.894 85 T CB -0.152 68.735 68.868 0.031 0.000 1.251 85 T HN 0.342 nan 8.240 nan 0.000 0.517 86 V N 4.458 124.471 119.914 0.165 0.000 2.406 86 V HA 0.436 4.555 4.120 -0.000 0.000 0.272 86 V C -2.511 173.737 176.094 0.257 0.000 1.043 86 V CA -2.058 60.346 62.300 0.173 0.000 0.915 86 V CB 1.064 32.979 31.823 0.154 0.000 0.988 86 V HN 0.229 nan 8.190 nan 0.000 0.466 87 P HA 0.209 nan 4.420 nan 0.000 0.271 87 P C -0.341 177.010 177.300 0.085 0.000 1.218 87 P CA -0.184 63.022 63.100 0.178 0.000 0.780 87 P CB 0.566 32.325 31.700 0.099 0.000 0.901 88 L N 1.577 122.796 121.223 -0.007 0.000 2.418 88 L HA 0.414 4.754 4.340 -0.000 0.000 0.265 88 L C 1.417 178.283 176.870 -0.006 0.000 1.143 88 L CA -0.290 54.485 54.840 -0.109 0.000 0.809 88 L CB 0.203 42.098 42.059 -0.274 0.000 1.124 88 L HN 0.432 nan 8.230 nan 0.000 0.456 89 G N 0.947 109.771 108.800 0.041 0.000 2.432 89 G HA2 0.457 4.417 3.960 -0.000 0.000 0.257 89 G HA3 0.457 4.417 3.960 -0.000 0.000 0.257 89 G C -0.446 174.493 174.900 0.065 0.000 1.238 89 G CA -0.355 44.749 45.100 0.006 0.000 0.838 89 G HN 0.498 nan 8.290 nan 0.000 0.547 90 V N -0.433 119.415 119.914 -0.111 0.000 2.667 90 V HA 0.873 4.993 4.120 -0.000 0.000 0.308 90 V C -0.965 174.994 176.094 -0.224 0.000 1.048 90 V CA -1.372 60.946 62.300 0.030 0.000 0.928 90 V CB 1.504 33.348 31.823 0.035 0.000 1.004 90 V HN 0.440 nan 8.190 nan 0.000 0.444 91 F N 0.837 120.822 119.950 0.058 0.000 2.540 91 F HA 0.533 5.060 4.527 -0.000 0.000 0.317 91 F C 0.252 176.087 175.800 0.058 0.000 1.104 91 F CA -0.763 57.249 58.000 0.020 0.000 0.913 91 F CB 1.849 40.845 39.000 -0.006 0.000 1.170 91 F HN 0.815 nan 8.300 nan 0.000 0.450 92 E N 2.233 122.518 120.200 0.142 0.000 2.384 92 E HA 0.392 4.742 4.350 -0.000 0.000 0.266 92 E C -1.373 175.377 176.600 0.250 0.000 1.012 92 E CA -0.083 56.416 56.400 0.166 0.000 0.901 92 E CB 0.838 30.605 29.700 0.111 0.000 0.967 92 E HN 0.455 nan 8.360 nan 0.000 0.435 93 V N 3.738 123.835 119.914 0.304 0.000 2.680 93 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 93 V C -0.635 175.643 176.094 0.307 0.000 1.052 93 V CA -0.705 61.789 62.300 0.324 0.000 0.908 93 V CB 1.892 33.855 31.823 0.232 0.000 1.001 93 V HN 0.774 nan 8.190 nan 0.000 0.431 94 E N 1.735 122.104 120.200 0.281 0.000 2.321 94 E HA 0.630 4.980 4.350 -0.000 0.000 0.278 94 E C -1.669 174.938 176.600 0.010 0.000 0.902 94 E CA -0.385 56.066 56.400 0.085 0.000 0.758 94 E CB 2.335 31.974 29.700 -0.102 0.000 1.213 94 E HN 0.384 nan 8.360 nan 0.000 0.426 95 V N 4.415 124.297 119.914 -0.052 0.000 2.334 95 V HA 0.458 4.578 4.120 -0.000 0.000 0.281 95 V C -0.474 175.592 176.094 -0.046 0.000 1.016 95 V CA -0.684 61.569 62.300 -0.079 0.000 0.832 95 V CB 1.217 32.952 31.823 -0.147 0.000 0.999 95 V HN 0.488 nan 8.190 nan 0.000 0.439 96 K N 3.798 124.204 120.400 0.010 0.000 2.483 96 K HA 0.496 4.816 4.320 -0.000 0.000 0.256 96 K C -0.103 176.506 176.600 0.015 0.000 0.961 96 K CA -0.538 55.726 56.287 -0.038 0.000 0.873 96 K CB 1.368 33.767 32.500 -0.168 0.000 1.107 96 K HN 0.737 nan 8.250 nan 0.000 0.432 97 E N 1.214 121.405 120.200 -0.014 0.000 2.416 97 E HA -0.258 4.092 4.350 -0.000 0.000 0.249 97 E C 0.531 177.130 176.600 -0.002 0.000 1.124 97 E CA 0.478 56.874 56.400 -0.006 0.000 0.732 97 E CB -1.416 28.282 29.700 -0.004 0.000 1.286 97 E HN 1.184 nan 8.360 nan 0.000 0.394 98 G N -0.006 108.785 108.800 -0.015 0.000 2.179 98 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 98 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 98 G C -0.009 174.851 174.900 -0.067 0.000 0.977 98 G CA 0.637 45.718 45.100 -0.031 0.000 0.641 98 G HN 0.332 nan 8.290 nan 0.000 0.533 99 E N 0.240 120.410 120.200 -0.050 0.000 2.166 99 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 99 E C 0.121 176.592 176.600 -0.216 0.000 0.941 99 E CA -0.655 55.658 56.400 -0.145 0.000 0.784 99 E CB 1.654 31.300 29.700 -0.091 0.000 1.115 99 E HN 0.292 nan 8.360 nan 0.000 0.399 100 V N 5.717 125.400 119.914 -0.385 0.000 2.461 100 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 100 V C -0.709 175.158 176.094 -0.379 0.000 1.047 100 V CA -0.276 61.796 62.300 -0.379 0.000 0.955 100 V CB -0.018 31.509 31.823 -0.492 0.000 0.988 100 V HN 0.592 nan 8.190 nan 0.000 0.471 101 Y N 2.967 123.242 120.300 -0.042 0.000 2.485 101 Y HA 0.705 5.255 4.550 -0.000 0.000 0.345 101 Y C -0.023 176.060 175.900 0.305 0.000 0.998 101 Y CA -0.873 57.310 58.100 0.137 0.000 1.059 101 Y CB 2.190 40.742 38.460 0.154 0.000 1.234 101 Y HN 0.414 nan 8.280 nan 0.000 0.461 102 V N 2.334 122.503 119.914 0.425 0.000 2.656 102 V HA 0.865 4.985 4.120 -0.000 0.000 0.307 102 V C -0.612 175.520 176.094 0.064 0.000 1.051 102 V CA -0.890 61.565 62.300 0.258 0.000 0.893 102 V CB 1.473 33.353 31.823 0.094 0.000 0.999 102 V HN 0.947 nan 8.190 nan 0.000 0.426 103 A N 4.187 126.868 122.820 -0.232 0.000 2.477 103 A HA 0.532 4.852 4.320 -0.000 0.000 0.246 103 A C 1.358 178.888 177.584 -0.090 0.000 1.078 103 A CA 0.409 52.137 52.037 -0.514 0.000 0.770 103 A CB 0.730 19.367 19.000 -0.604 0.000 1.011 103 A HN 1.613 nan 8.150 nan 0.000 0.494 104 G N 1.251 109.979 108.800 -0.120 0.000 2.650 104 G HA2 0.228 4.188 3.960 -0.000 0.000 0.214 104 G HA3 0.228 4.188 3.960 -0.000 0.000 0.214 104 G C 0.211 175.204 174.900 0.155 0.000 1.136 104 G CA 0.438 45.530 45.100 -0.013 0.000 0.789 104 G HN 0.710 nan 8.290 nan 0.000 0.536 105 E N -0.040 120.239 120.200 0.130 0.000 2.183 105 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 105 E C -0.012 176.538 176.600 -0.083 0.000 0.919 105 E CA -0.721 55.742 56.400 0.105 0.000 0.781 105 E CB 1.925 31.604 29.700 -0.034 0.000 1.140 105 E HN 0.103 nan 8.360 nan 0.000 0.402 106 K N 2.153 122.331 120.400 -0.371 0.000 2.344 106 K HA 0.046 4.366 4.320 -0.000 0.000 0.260 106 K C -0.069 176.233 176.600 -0.497 0.000 0.988 106 K CA 0.096 55.792 56.287 -0.985 0.000 0.909 106 K CB 0.479 32.588 32.500 -0.652 0.000 0.968 106 K HN 0.632 nan 8.250 nan 0.000 0.505 107 K N 0.000 120.126 120.400 -0.457 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.148 56.287 -0.231 0.000 0.838 107 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543