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 2de6_1_D 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 0.000 176.106 176.117 -0.018 0.000 1.063 4 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 4 I CB 0.000 38.014 38.000 0.023 0.000 1.214 5 W N 3.866 125.167 121.300 0.002 0.000 2.295 5 W HA 0.341 5.000 4.660 -0.001 0.000 0.335 5 W C 0.193 176.745 176.519 0.054 0.000 1.351 5 W CA 0.464 57.819 57.345 0.018 0.000 1.273 5 W CB 0.001 29.416 29.460 -0.073 0.000 1.214 5 W HN 0.118 nan 8.180 nan 0.000 0.563 6 L N 4.574 125.986 121.223 0.315 0.000 2.317 6 L HA 0.386 4.726 4.340 -0.001 0.000 0.281 6 L C -0.068 177.015 176.870 0.355 0.000 1.024 6 L CA -1.379 53.610 54.840 0.248 0.000 0.810 6 L CB 1.175 43.308 42.059 0.124 0.000 1.240 6 L HN 0.346 nan 8.230 nan 0.000 0.427 7 K N 3.701 124.283 120.400 0.304 0.000 2.316 7 K HA 0.307 4.627 4.320 -0.001 0.000 0.289 7 K C -0.043 176.559 176.600 0.005 0.000 1.070 7 K CA -0.354 56.043 56.287 0.184 0.000 0.928 7 K CB 0.908 33.518 32.500 0.184 0.000 1.039 7 K HN 0.672 nan 8.250 nan 0.000 0.480 8 V N 3.886 123.746 119.914 -0.090 0.000 2.326 8 V HA -0.021 4.099 4.120 -0.001 0.000 0.237 8 V C 0.820 176.847 176.094 -0.113 0.000 1.044 8 V CA 0.917 63.169 62.300 -0.080 0.000 1.035 8 V CB -0.340 31.442 31.823 -0.068 0.000 0.675 8 V HN 1.089 nan 8.190 nan 0.000 0.470 9 C N -1.624 117.566 119.300 -0.183 0.000 3.253 9 C HA 0.826 5.286 4.460 -0.001 0.000 0.362 9 C C -0.257 174.600 174.990 -0.223 0.000 1.487 9 C CA -0.969 57.955 59.018 -0.156 0.000 1.179 9 C CB 0.896 28.587 27.740 -0.082 0.000 1.660 9 C HN 0.667 nan 8.230 nan 0.000 0.438 10 A N 0.488 123.216 122.820 -0.153 0.000 2.331 10 A HA 0.700 5.020 4.320 -0.001 0.000 0.283 10 A C 1.337 178.846 177.584 -0.125 0.000 1.142 10 A CA 0.337 52.280 52.037 -0.157 0.000 0.812 10 A CB 0.472 19.417 19.000 -0.093 0.000 1.074 10 A HN 2.489 nan 8.150 nan 0.000 0.497 11 A N 1.950 124.661 122.820 -0.181 0.000 2.032 11 A HA -0.137 4.183 4.320 -0.001 0.000 0.221 11 A C 2.386 180.047 177.584 0.128 0.000 1.165 11 A CA 2.448 54.451 52.037 -0.057 0.000 0.645 11 A CB -0.728 18.223 19.000 -0.082 0.000 0.807 11 A HN 1.265 nan 8.150 nan 0.000 0.453 12 S N -0.220 115.502 115.700 0.037 0.000 2.383 12 S HA -0.165 4.304 4.470 -0.001 0.000 0.227 12 S C 1.516 176.142 174.600 0.043 0.000 1.026 12 S CA 1.420 59.644 58.200 0.041 0.000 0.981 12 S CB -0.567 62.638 63.200 0.009 0.000 0.818 12 S HN 0.633 nan 8.310 nan 0.000 0.472 13 D N 0.586 121.005 120.400 0.031 0.000 2.309 13 D HA -0.008 4.631 4.640 -0.001 0.000 0.212 13 D C 0.232 176.561 176.300 0.049 0.000 0.968 13 D CA 0.802 54.818 54.000 0.027 0.000 0.882 13 D CB 0.021 40.824 40.800 0.005 0.000 0.918 13 D HN 0.473 nan 8.370 nan 0.000 0.503 14 M N 1.294 120.953 119.600 0.098 0.000 2.181 14 M HA 0.161 4.641 4.480 -0.001 0.000 0.323 14 M C -0.230 176.101 176.300 0.051 0.000 1.004 14 M CA -0.636 54.719 55.300 0.091 0.000 0.941 14 M CB 2.439 35.142 32.600 0.171 0.000 1.579 14 M HN -0.318 nan 8.290 nan 0.000 0.427 15 Q N 4.283 124.093 119.800 0.017 0.000 2.306 15 Q HA 0.421 4.760 4.340 -0.001 0.000 0.241 15 Q C -2.213 173.767 176.000 -0.034 0.000 0.948 15 Q CA -1.552 54.251 55.803 -0.001 0.000 0.886 15 Q CB 0.585 29.324 28.738 0.002 0.000 1.227 15 Q HN 0.364 nan 8.270 nan 0.000 0.457 16 P HA -0.020 nan 4.420 nan 0.000 0.268 16 P C 0.306 177.584 177.300 -0.036 0.000 1.205 16 P CA 0.672 63.730 63.100 -0.070 0.000 0.771 16 P CB 0.441 32.109 31.700 -0.052 0.000 0.858 17 G N 1.330 110.112 108.800 -0.030 0.000 2.136 17 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.242 17 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.242 17 G C 0.196 175.110 174.900 0.024 0.000 0.989 17 G CA 0.359 45.464 45.100 0.007 0.000 0.682 17 G HN 0.916 nan 8.290 nan 0.000 0.522 18 T N -1.513 113.048 114.554 0.012 0.000 2.950 18 T HA 0.823 5.172 4.350 -0.001 0.000 0.288 18 T C 0.061 174.777 174.700 0.027 0.000 1.035 18 T CA -0.862 61.249 62.100 0.019 0.000 1.028 18 T CB 2.635 71.505 68.868 0.003 0.000 1.109 18 T HN 0.590 nan 8.240 nan 0.000 0.514 19 I N 0.284 120.854 120.570 0.000 0.000 2.740 19 I HA 0.669 4.838 4.170 -0.001 0.000 0.303 19 I C -0.035 176.021 176.117 -0.101 0.000 1.044 19 I CA -1.186 60.065 61.300 -0.083 0.000 1.064 19 I CB 2.341 40.289 38.000 -0.088 0.000 1.249 19 I HN 0.586 nan 8.210 nan 0.000 0.433 20 R N 3.347 123.748 120.500 -0.166 0.000 2.515 20 R HA 0.394 4.733 4.340 -0.001 0.000 0.291 20 R C -0.967 175.239 176.300 -0.156 0.000 1.046 20 R CA -0.762 55.270 56.100 -0.114 0.000 0.914 20 R CB 1.857 32.123 30.300 -0.056 0.000 1.191 20 R HN 0.659 nan 8.270 nan 0.000 0.435 21 R N 3.127 123.552 120.500 -0.126 0.000 2.390 21 R HA 0.321 4.661 4.340 -0.001 0.000 0.291 21 R C -1.118 175.118 176.300 -0.106 0.000 1.070 21 R CA -0.248 55.774 56.100 -0.130 0.000 1.014 21 R CB 1.063 31.302 30.300 -0.101 0.000 1.007 21 R HN 0.296 nan 8.270 nan 0.000 0.466 22 V N 5.622 125.464 119.914 -0.121 0.000 2.304 22 V HA 0.203 4.323 4.120 -0.001 0.000 0.278 22 V C -0.532 175.504 176.094 -0.097 0.000 1.018 22 V CA -1.012 61.228 62.300 -0.100 0.000 0.814 22 V CB 1.110 32.868 31.823 -0.108 0.000 1.021 22 V HN 0.793 nan 8.190 nan 0.000 0.440 23 N N 4.909 123.567 118.700 -0.070 0.000 2.470 23 N HA 0.381 5.120 4.740 -0.001 0.000 0.268 23 N C -0.163 175.317 175.510 -0.050 0.000 1.136 23 N CA -0.136 52.878 53.050 -0.060 0.000 0.961 23 N CB 1.420 39.880 38.487 -0.044 0.000 1.067 23 N HN 0.556 nan 8.380 nan 0.000 0.468 24 R N 0.514 120.983 120.500 -0.052 0.000 2.494 24 R HA 0.317 4.657 4.340 -0.001 0.000 0.305 24 R C -0.148 176.138 176.300 -0.024 0.000 0.959 24 R CA -0.964 55.113 56.100 -0.037 0.000 0.864 24 R CB 1.609 31.881 30.300 -0.047 0.000 1.159 24 R HN 0.348 nan 8.270 nan 0.000 0.446 25 V N 0.434 120.340 119.914 -0.013 0.000 2.557 25 V HA 0.236 4.355 4.120 -0.001 0.000 0.301 25 V C 1.147 177.237 176.094 -0.006 0.000 1.026 25 V CA 0.433 62.728 62.300 -0.008 0.000 1.137 25 V CB 0.282 32.103 31.823 -0.003 0.000 0.917 25 V HN 1.020 nan 8.190 nan 0.000 0.484 26 G N 2.271 111.068 108.800 -0.006 0.000 2.305 26 G HA2 0.183 4.143 3.960 -0.001 0.000 0.287 26 G HA3 0.183 4.143 3.960 -0.001 0.000 0.287 26 G C 0.284 175.182 174.900 -0.003 0.000 1.036 26 G CA 0.466 45.564 45.100 -0.004 0.000 0.887 26 G HN 2.542 nan 8.290 nan 0.000 0.505 27 A N -1.631 121.183 122.820 -0.009 0.000 2.608 27 A HA 1.023 5.343 4.320 -0.001 0.000 0.292 27 A C 0.183 177.754 177.584 -0.022 0.000 1.066 27 A CA 0.218 52.250 52.037 -0.008 0.000 0.676 27 A CB 0.409 19.407 19.000 -0.003 0.000 1.277 27 A HN 2.099 nan 8.150 nan 0.000 0.413 28 A N 1.860 124.668 122.820 -0.020 0.000 2.483 28 A HA 0.607 4.927 4.320 -0.001 0.000 0.238 28 A C -2.010 175.525 177.584 -0.081 0.000 1.070 28 A CA -0.682 51.332 52.037 -0.039 0.000 0.770 28 A CB -0.585 18.401 19.000 -0.023 0.000 1.008 28 A HN 0.608 nan 8.150 nan 0.000 0.497 29 P HA 0.397 nan 4.420 nan 0.000 0.274 29 P C -0.815 176.367 177.300 -0.196 0.000 1.237 29 P CA -0.009 63.014 63.100 -0.128 0.000 0.793 29 P CB 0.796 32.435 31.700 -0.101 0.000 0.977 30 L N 0.651 121.729 121.223 -0.241 0.000 2.286 30 L HA 0.784 5.124 4.340 -0.001 0.000 0.265 30 L C 0.158 176.881 176.870 -0.244 0.000 1.012 30 L CA -1.203 53.442 54.840 -0.326 0.000 0.818 30 L CB 1.944 43.721 42.059 -0.469 0.000 1.337 30 L HN 0.383 nan 8.230 nan 0.000 0.438 31 A N 1.091 123.761 122.820 -0.250 0.000 2.343 31 A HA 0.731 5.050 4.320 -0.001 0.000 0.308 31 A C -1.098 176.218 177.584 -0.447 0.000 1.092 31 A CA -0.448 51.367 52.037 -0.370 0.000 0.751 31 A CB 1.598 20.342 19.000 -0.426 0.000 1.203 31 A HN 0.324 nan 8.150 nan 0.000 0.452 32 V N 3.184 122.846 119.914 -0.420 0.000 2.398 32 V HA 0.486 4.605 4.120 -0.001 0.000 0.286 32 V C -1.200 174.719 176.094 -0.292 0.000 1.026 32 V CA -0.293 61.891 62.300 -0.192 0.000 0.868 32 V CB 0.842 32.660 31.823 -0.007 0.000 0.982 32 V HN 0.752 nan 8.190 nan 0.000 0.443 33 Y N 3.087 123.458 120.300 0.119 0.000 2.429 33 Y HA 0.656 5.205 4.550 -0.001 0.000 0.342 33 Y C 0.226 176.108 175.900 -0.031 0.000 1.004 33 Y CA -1.092 57.049 58.100 0.068 0.000 1.075 33 Y CB 1.443 39.964 38.460 0.103 0.000 1.214 33 Y HN 0.518 nan 8.280 nan 0.000 0.455 34 R N 2.284 122.762 120.500 -0.037 0.000 2.275 34 R HA 0.656 4.996 4.340 -0.001 0.000 0.326 34 R C -2.007 174.178 176.300 -0.191 0.000 0.973 34 R CA -0.452 55.385 56.100 -0.438 0.000 0.854 34 R CB 0.535 30.438 30.300 -0.663 0.000 1.156 34 R HN 0.629 nan 8.270 nan 0.000 0.487 35 V N 6.059 125.912 119.914 -0.102 0.000 2.333 35 V HA 0.400 4.520 4.120 -0.001 0.000 0.274 35 V C 1.227 177.296 176.094 -0.042 0.000 1.028 35 V CA 0.500 62.809 62.300 0.015 0.000 0.851 35 V CB 0.532 32.465 31.823 0.183 0.000 1.000 35 V HN 1.137 nan 8.190 nan 0.000 0.456 36 G N 4.962 113.730 108.800 -0.053 0.000 2.675 36 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.312 36 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.312 36 G C 0.357 175.202 174.900 -0.091 0.000 1.186 36 G CA 0.665 45.739 45.100 -0.045 0.000 0.965 36 G HN 0.639 nan 8.290 nan 0.000 0.548 37 D N 1.312 121.671 120.400 -0.068 0.000 2.535 37 D HA 0.231 4.871 4.640 -0.001 0.000 0.229 37 D C 0.382 176.660 176.300 -0.038 0.000 1.238 37 D CA 0.174 54.146 54.000 -0.048 0.000 0.824 37 D CB 0.702 41.513 40.800 0.020 0.000 1.045 37 D HN 0.363 nan 8.370 nan 0.000 0.500 38 Q N 0.180 119.891 119.800 -0.148 0.000 2.306 38 Q HA 0.441 4.780 4.340 -0.001 0.000 0.265 38 Q C -0.744 174.989 176.000 -0.446 0.000 1.022 38 Q CA -0.519 55.172 55.803 -0.187 0.000 0.853 38 Q CB 2.132 30.751 28.738 -0.198 0.000 1.327 38 Q HN -0.050 nan 8.270 nan 0.000 0.449 39 F N 1.366 121.057 119.950 -0.430 0.000 2.480 39 F HA 0.505 5.032 4.527 -0.001 0.000 0.329 39 F C -0.511 174.995 175.800 -0.490 0.000 1.091 39 F CA -0.581 57.239 58.000 -0.299 0.000 0.972 39 F CB 1.118 40.051 39.000 -0.111 0.000 1.150 39 F HN 0.359 nan 8.300 nan 0.000 0.467 40 Y N 0.622 121.110 120.300 0.314 0.000 2.605 40 Y HA 0.813 5.363 4.550 -0.000 0.000 0.343 40 Y C -0.376 175.741 175.900 0.362 0.000 1.036 40 Y CA -1.597 56.674 58.100 0.285 0.000 1.065 40 Y CB 2.036 40.609 38.460 0.187 0.000 1.288 40 Y HN 0.678 nan 8.280 nan 0.000 0.481 41 A N 0.759 123.874 122.820 0.492 0.000 2.549 41 A HA 0.863 5.183 4.320 -0.001 0.000 0.297 41 A C -0.690 177.115 177.584 0.368 0.000 1.061 41 A CA -0.221 52.040 52.037 0.372 0.000 0.690 41 A CB 1.556 20.696 19.000 0.232 0.000 1.287 41 A HN 0.889 nan 8.150 nan 0.000 0.402 42 T N -1.276 113.449 114.554 0.284 0.000 2.754 42 T HA 0.636 4.986 4.350 -0.001 0.000 0.296 42 T C -0.574 174.132 174.700 0.010 0.000 1.205 42 T CA -0.752 61.493 62.100 0.242 0.000 1.009 42 T CB 0.763 69.746 68.868 0.192 0.000 1.368 42 T HN 0.657 nan 8.240 nan 0.000 0.509 43 E N 0.365 120.589 120.200 0.041 0.000 2.418 43 E HA 0.113 4.463 4.350 -0.001 0.000 0.261 43 E C 0.181 176.724 176.600 -0.095 0.000 1.070 43 E CA -0.002 56.356 56.400 -0.071 0.000 0.931 43 E CB 0.610 30.313 29.700 0.006 0.000 0.954 43 E HN 0.790 nan 8.360 nan 0.000 0.439 44 D N 0.813 121.138 120.400 -0.126 0.000 2.249 44 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 44 D C -0.188 176.056 176.300 -0.093 0.000 0.962 44 D CA 0.560 54.494 54.000 -0.110 0.000 0.860 44 D CB 0.374 41.097 40.800 -0.129 0.000 0.955 44 D HN 0.238 nan 8.370 nan 0.000 0.505 45 T N 0.776 115.276 114.554 -0.089 0.000 2.794 45 T HA 0.105 4.454 4.350 -0.001 0.000 0.296 45 T C 0.090 174.746 174.700 -0.074 0.000 0.949 45 T CA -0.525 61.526 62.100 -0.082 0.000 1.101 45 T CB 0.703 69.536 68.868 -0.058 0.000 0.905 45 T HN 0.192 nan 8.240 nan 0.000 0.516 46 C N 4.881 124.153 119.300 -0.047 0.000 2.642 46 C HA 0.120 4.580 4.460 -0.001 0.000 0.420 46 C C 2.392 177.443 174.990 0.101 0.000 1.349 46 C CA 0.378 59.431 59.018 0.058 0.000 1.821 46 C CB -0.599 27.234 27.740 0.155 0.000 2.637 46 C HN 1.091 nan 8.230 nan 0.000 0.605 47 T N 1.043 115.693 114.554 0.161 0.000 3.072 47 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 47 T C 1.535 176.383 174.700 0.246 0.000 1.127 47 T CA 1.682 63.888 62.100 0.176 0.000 1.107 47 T CB -0.563 68.420 68.868 0.192 0.000 0.910 47 T HN 0.931 nan 8.240 nan 0.000 0.513 48 H N 0.595 119.798 119.070 0.220 0.000 2.548 48 H HA 0.371 4.927 4.556 -0.001 0.000 0.265 48 H C 1.081 176.511 175.328 0.171 0.000 0.969 48 H CA 0.772 56.927 56.048 0.178 0.000 1.155 48 H CB 0.068 29.945 29.762 0.191 0.000 1.394 48 H HN 0.592 nan 8.280 nan 0.000 0.570 49 G N 0.790 109.648 108.800 0.097 0.000 2.725 49 G HA2 0.097 4.057 3.960 -0.001 0.000 0.098 49 G HA3 0.097 4.057 3.960 -0.001 0.000 0.098 49 G C -0.022 174.912 174.900 0.055 0.000 1.188 49 G CA 0.143 45.280 45.100 0.061 0.000 1.237 49 G HN 0.218 nan 8.290 nan 0.000 0.596 50 I N -1.044 119.564 120.570 0.063 0.000 3.966 50 I HA 0.719 4.888 4.170 -0.001 0.000 0.324 50 I C 0.753 176.753 176.117 -0.194 0.000 1.517 50 I CA -0.139 61.160 61.300 -0.002 0.000 1.117 50 I CB 0.828 38.877 38.000 0.081 0.000 1.190 50 I HN 0.483 nan 8.210 nan 0.000 0.466 51 A N 1.264 123.802 122.820 -0.470 0.000 2.366 51 A HA 0.519 4.839 4.320 -0.001 0.000 0.249 51 A C 0.327 177.634 177.584 -0.461 0.000 1.084 51 A CA -0.036 51.384 52.037 -1.028 0.000 0.794 51 A CB 0.590 18.807 19.000 -1.305 0.000 1.034 51 A HN 0.405 nan 8.150 nan 0.000 0.491 52 S N 1.292 116.749 115.700 -0.405 0.000 2.420 52 S HA 0.360 4.830 4.470 -0.001 0.000 0.313 52 S C 0.900 175.417 174.600 -0.138 0.000 1.079 52 S CA -0.697 57.386 58.200 -0.196 0.000 1.104 52 S CB -0.331 62.789 63.200 -0.134 0.000 0.969 52 S HN 0.553 nan 8.310 nan 0.000 0.471 53 L N 4.340 125.518 121.223 -0.076 0.000 2.265 53 L HA -0.068 4.272 4.340 -0.001 0.000 0.215 53 L C 2.647 179.530 176.870 0.021 0.000 1.117 53 L CA 1.224 56.074 54.840 0.017 0.000 0.782 53 L CB -0.566 41.550 42.059 0.095 0.000 0.914 53 L HN 0.824 nan 8.230 nan 0.000 0.441 54 S N -1.033 114.636 115.700 -0.052 0.000 2.474 54 S HA -0.150 4.320 4.470 -0.001 0.000 0.235 54 S C 1.429 176.008 174.600 -0.034 0.000 0.997 54 S CA 0.733 58.884 58.200 -0.081 0.000 0.949 54 S CB -0.211 62.918 63.200 -0.119 0.000 0.766 54 S HN 0.526 nan 8.310 nan 0.000 0.517 55 E N 1.106 121.294 120.200 -0.021 0.000 2.463 55 E HA 0.255 4.605 4.350 -0.001 0.000 0.193 55 E C 1.091 177.709 176.600 0.030 0.000 1.041 55 E CA -0.089 56.313 56.400 0.003 0.000 0.879 55 E CB 0.369 30.072 29.700 0.005 0.000 0.997 55 E HN 0.653 nan 8.360 nan 0.000 0.478 56 G N 0.302 109.128 108.800 0.043 0.000 2.509 56 G HA2 0.259 4.218 3.960 -0.001 0.000 0.269 56 G HA3 0.259 4.218 3.960 -0.001 0.000 0.269 56 G C -0.238 174.705 174.900 0.073 0.000 1.416 56 G CA -0.249 44.892 45.100 0.068 0.000 1.052 56 G HN -0.034 nan 8.290 nan 0.000 0.542 57 T N 0.209 114.809 114.554 0.077 0.000 2.824 57 T HA 0.435 4.785 4.350 -0.001 0.000 0.282 57 T C -0.942 173.803 174.700 0.074 0.000 0.993 57 T CA -0.259 61.880 62.100 0.066 0.000 0.967 57 T CB 1.729 70.625 68.868 0.046 0.000 0.960 57 T HN 0.324 nan 8.240 nan 0.000 0.441 58 L N 3.339 124.609 121.223 0.078 0.000 2.275 58 L HA 0.629 4.969 4.340 -0.001 0.000 0.288 58 L C -0.692 176.200 176.870 0.036 0.000 1.046 58 L CA -0.300 54.584 54.840 0.073 0.000 0.805 58 L CB 1.095 43.224 42.059 0.116 0.000 1.193 58 L HN 0.607 nan 8.230 nan 0.000 0.426 59 D N 4.304 124.713 120.400 0.015 0.000 2.420 59 D HA 0.584 5.224 4.640 -0.001 0.000 0.255 59 D C 0.531 176.826 176.300 -0.009 0.000 1.185 59 D CA 0.725 54.727 54.000 0.004 0.000 0.904 59 D CB 0.757 41.556 40.800 -0.001 0.000 1.102 59 D HN 0.871 nan 8.370 nan 0.000 0.534 60 G N 4.346 113.143 108.800 -0.004 0.000 2.543 60 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.286 60 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.286 60 G C 0.489 175.375 174.900 -0.023 0.000 1.153 60 G CA 0.444 45.538 45.100 -0.011 0.000 0.968 60 G HN 0.645 nan 8.290 nan 0.000 0.544 61 D N 0.392 120.759 120.400 -0.056 0.000 2.424 61 D HA 0.385 5.024 4.640 -0.001 0.000 0.220 61 D C 0.469 176.676 176.300 -0.154 0.000 1.150 61 D CA 0.215 54.145 54.000 -0.117 0.000 0.831 61 D CB 0.359 41.064 40.800 -0.159 0.000 0.981 61 D HN 0.577 nan 8.370 nan 0.000 0.500 62 V N 1.470 121.325 119.914 -0.099 0.000 2.417 62 V HA 0.336 4.455 4.120 -0.001 0.000 0.291 62 V C -0.350 175.711 176.094 -0.054 0.000 1.024 62 V CA -1.090 61.161 62.300 -0.082 0.000 0.861 62 V CB 1.705 33.495 31.823 -0.054 0.000 0.985 62 V HN 0.076 nan 8.190 nan 0.000 0.436 63 I N 4.127 124.670 120.570 -0.044 0.000 2.359 63 I HA 0.435 4.605 4.170 -0.001 0.000 0.294 63 I C 0.021 176.194 176.117 0.093 0.000 0.987 63 I CA 0.063 61.388 61.300 0.042 0.000 1.225 63 I CB 1.321 39.361 38.000 0.067 0.000 1.366 63 I HN 0.788 nan 8.210 nan 0.000 0.466 64 E N 7.003 127.252 120.200 0.083 0.000 2.156 64 E HA 0.229 4.578 4.350 -0.001 0.000 0.279 64 E C -1.140 175.516 176.600 0.093 0.000 0.965 64 E CA -0.743 55.696 56.400 0.065 0.000 0.789 64 E CB 1.240 30.962 29.700 0.036 0.000 1.098 64 E HN 0.821 nan 8.360 nan 0.000 0.397 65 C N 7.208 126.571 119.300 0.104 0.000 2.648 65 C HA 0.230 4.690 4.460 -0.001 0.000 0.419 65 C C -0.890 174.157 174.990 0.094 0.000 1.352 65 C CA -1.516 57.565 59.018 0.106 0.000 1.816 65 C CB 0.251 28.076 27.740 0.142 0.000 2.598 65 C HN 0.710 nan 8.230 nan 0.000 0.598 66 P HA -0.043 nan 4.420 nan 0.000 0.229 66 P C 1.234 178.697 177.300 0.272 0.000 1.160 66 P CA 1.249 64.441 63.100 0.152 0.000 0.777 66 P CB 0.005 31.794 31.700 0.148 0.000 0.814 67 F N 0.556 120.442 119.950 -0.107 0.000 2.123 67 F HA 0.021 4.548 4.527 -0.001 0.000 0.289 67 F C 2.005 177.542 175.800 -0.439 0.000 1.099 67 F CA 1.233 59.041 58.000 -0.320 0.000 1.234 67 F CB -1.226 37.509 39.000 -0.442 0.000 1.034 67 F HN 0.095 nan 8.300 nan 0.000 0.479 68 H N -2.301 116.931 119.070 0.269 0.000 3.058 68 H HA 0.410 4.966 4.556 -0.000 0.000 0.266 68 H C 1.507 176.860 175.328 0.043 0.000 1.135 68 H CA 0.409 56.535 56.048 0.130 0.000 1.174 68 H CB 0.627 30.467 29.762 0.130 0.000 1.581 68 H HN 0.247 nan 8.280 nan 0.000 0.553 69 G N 0.814 109.686 108.800 0.119 0.000 2.159 69 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.256 69 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.256 69 G C 0.808 175.702 174.900 -0.010 0.000 0.977 69 G CA -0.020 45.110 45.100 0.049 0.000 0.652 69 G HN 0.695 nan 8.290 nan 0.000 0.531 70 G N -0.480 108.303 108.800 -0.028 0.000 2.667 70 G HA2 0.742 4.702 3.960 -0.001 0.000 0.250 70 G HA3 0.742 4.702 3.960 -0.001 0.000 0.250 70 G C 0.161 174.951 174.900 -0.183 0.000 1.212 70 G CA 0.692 45.694 45.100 -0.165 0.000 0.874 70 G HN 1.741 nan 8.290 nan 0.000 0.561 71 A N -0.631 121.959 122.820 -0.382 0.000 2.606 71 A HA 0.834 5.153 4.320 -0.001 0.000 0.293 71 A C -1.572 175.667 177.584 -0.576 0.000 1.082 71 A CA -0.698 51.163 52.037 -0.294 0.000 0.685 71 A CB 1.242 20.162 19.000 -0.134 0.000 1.284 71 A HN 0.656 nan 8.150 nan 0.000 0.408 72 F N 0.446 120.367 119.950 -0.049 0.000 2.613 72 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 72 F C 0.246 175.974 175.800 -0.119 0.000 1.075 72 F CA -0.827 57.132 58.000 -0.067 0.000 0.945 72 F CB 1.853 40.822 39.000 -0.052 0.000 1.310 72 F HN 0.579 nan 8.300 nan 0.000 0.467 73 N N 1.240 119.986 118.700 0.077 0.000 2.422 73 N HA 0.150 4.889 4.740 -0.001 0.000 0.264 73 N C 0.814 176.246 175.510 -0.130 0.000 1.063 73 N CA -0.048 52.965 53.050 -0.063 0.000 0.959 73 N CB 1.857 40.303 38.487 -0.068 0.000 1.087 73 N HN 0.654 nan 8.380 nan 0.000 0.483 74 V N 1.723 121.462 119.914 -0.291 0.000 3.141 74 V HA -0.088 4.031 4.120 -0.001 0.000 0.265 74 V C 1.865 177.740 176.094 -0.365 0.000 1.126 74 V CA 0.788 62.835 62.300 -0.422 0.000 1.141 74 V CB -1.054 30.286 31.823 -0.806 0.000 0.743 74 V HN 0.680 nan 8.190 nan 0.000 0.492 75 C N 1.611 120.632 119.300 -0.464 0.000 2.505 75 C HA 0.031 4.491 4.460 -0.001 0.000 0.279 75 C C 2.980 177.866 174.990 -0.174 0.000 1.316 75 C CA 1.291 60.002 59.018 -0.512 0.000 1.720 75 C CB -0.746 26.638 27.740 -0.593 0.000 2.050 75 C HN 0.762 nan 8.230 nan 0.000 0.493 76 T N -2.930 111.549 114.554 -0.126 0.000 3.015 76 T HA 0.353 4.703 4.350 -0.001 0.000 0.250 76 T C 1.619 176.312 174.700 -0.012 0.000 1.057 76 T CA 1.377 63.449 62.100 -0.046 0.000 1.066 76 T CB -0.015 68.832 68.868 -0.035 0.000 0.959 76 T HN 0.922 nan 8.240 nan 0.000 0.488 77 G N 1.760 110.552 108.800 -0.013 0.000 2.179 77 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 77 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 77 G C 0.086 175.067 174.900 0.136 0.000 0.977 77 G CA 0.242 45.354 45.100 0.020 0.000 0.641 77 G HN 0.476 nan 8.290 nan 0.000 0.533 78 M N 0.759 120.428 119.600 0.115 0.000 2.217 78 M HA 0.315 4.794 4.480 -0.001 0.000 0.354 78 M C -2.142 174.257 176.300 0.166 0.000 1.225 78 M CA -2.831 52.548 55.300 0.131 0.000 1.137 78 M CB 0.033 32.661 32.600 0.047 0.000 1.576 78 M HN -0.128 nan 8.290 nan 0.000 0.461 79 P HA 0.051 nan 4.420 nan 0.000 0.264 79 P C -0.340 176.872 177.300 -0.147 0.000 1.183 79 P CA 0.320 63.333 63.100 -0.145 0.000 0.763 79 P CB 0.581 32.202 31.700 -0.133 0.000 0.807 80 A N 2.006 124.688 122.820 -0.230 0.000 2.211 80 A HA 0.310 4.629 4.320 -0.001 0.000 0.208 80 A C 0.490 177.981 177.584 -0.155 0.000 1.250 80 A CA 0.714 52.664 52.037 -0.145 0.000 0.935 80 A CB 0.311 19.247 19.000 -0.107 0.000 0.982 80 A HN 0.459 nan 8.150 nan 0.000 0.490 81 S N -0.001 115.565 115.700 -0.223 0.000 2.546 81 S HA 0.514 4.984 4.470 -0.001 0.000 0.274 81 S C -0.132 174.339 174.600 -0.216 0.000 1.121 81 S CA -0.318 57.775 58.200 -0.178 0.000 0.887 81 S CB 1.816 64.929 63.200 -0.144 0.000 1.094 81 S HN 0.644 nan 8.310 nan 0.000 0.474 82 S N 2.305 117.909 115.700 -0.160 0.000 2.584 82 S HA 0.268 4.737 4.470 -0.001 0.000 0.270 82 S C -1.875 172.603 174.600 -0.203 0.000 1.346 82 S CA -0.669 57.429 58.200 -0.170 0.000 1.018 82 S CB -0.035 63.095 63.200 -0.117 0.000 0.899 82 S HN 0.610 nan 8.310 nan 0.000 0.542 83 P HA 0.200 nan 4.420 nan 0.000 0.249 83 P C -0.225 176.881 177.300 -0.323 0.000 1.229 83 P CA -0.262 62.634 63.100 -0.340 0.000 0.788 83 P CB -0.532 30.854 31.700 -0.523 0.000 1.072 84 C N 1.238 120.344 119.300 -0.324 0.000 2.642 84 C HA 0.195 4.654 4.460 -0.001 0.000 0.420 84 C C 2.089 177.007 174.990 -0.120 0.000 1.349 84 C CA 0.920 59.809 59.018 -0.217 0.000 1.821 84 C CB -0.244 27.159 27.740 -0.563 0.000 2.637 84 C HN 0.418 nan 8.230 nan 0.000 0.605 85 T N -1.596 112.972 114.554 0.024 0.000 3.029 85 T HA 0.108 4.458 4.350 -0.001 0.000 0.256 85 T C -0.014 174.746 174.700 0.100 0.000 0.914 85 T CA 0.036 62.159 62.100 0.039 0.000 0.880 85 T CB -0.176 68.717 68.868 0.042 0.000 1.246 85 T HN 0.337 nan 8.240 nan 0.000 0.523 86 V N 5.566 125.583 119.914 0.171 0.000 2.406 86 V HA 0.420 4.540 4.120 -0.001 0.000 0.272 86 V C -2.206 174.040 176.094 0.253 0.000 1.043 86 V CA -2.184 60.219 62.300 0.172 0.000 0.915 86 V CB 0.993 32.904 31.823 0.147 0.000 0.988 86 V HN 0.326 nan 8.190 nan 0.000 0.466 87 P HA 0.040 nan 4.420 nan 0.000 0.266 87 P C -0.516 176.822 177.300 0.063 0.000 1.195 87 P CA -0.305 62.894 63.100 0.166 0.000 0.768 87 P CB 1.012 32.766 31.700 0.090 0.000 0.838 88 L N 2.936 124.125 121.223 -0.056 0.000 2.395 88 L HA 0.484 4.824 4.340 -0.001 0.000 0.269 88 L C 0.885 177.715 176.870 -0.067 0.000 1.133 88 L CA 0.006 54.709 54.840 -0.228 0.000 0.812 88 L CB 0.430 42.139 42.059 -0.584 0.000 1.125 88 L HN 0.494 nan 8.230 nan 0.000 0.452 89 G N 3.867 112.662 108.800 -0.009 0.000 2.361 89 G HA2 0.482 4.442 3.960 -0.001 0.000 0.260 89 G HA3 0.482 4.442 3.960 -0.001 0.000 0.260 89 G C -0.617 174.383 174.900 0.167 0.000 1.261 89 G CA -0.095 45.040 45.100 0.060 0.000 0.897 89 G HN 0.789 nan 8.290 nan 0.000 0.499 90 V N 0.583 120.540 119.914 0.072 0.000 2.532 90 V HA 0.819 4.938 4.120 -0.001 0.000 0.295 90 V C -0.819 175.331 176.094 0.095 0.000 1.041 90 V CA -1.375 61.026 62.300 0.169 0.000 0.926 90 V CB 1.237 33.111 31.823 0.085 0.000 0.992 90 V HN 0.394 nan 8.190 nan 0.000 0.457 91 F N 1.155 121.131 119.950 0.043 0.000 2.495 91 F HA 0.572 5.098 4.527 -0.001 0.000 0.327 91 F C 0.544 176.378 175.800 0.056 0.000 1.103 91 F CA -0.881 57.126 58.000 0.012 0.000 0.949 91 F CB 1.594 40.590 39.000 -0.006 0.000 1.142 91 F HN 0.522 nan 8.300 nan 0.000 0.457 92 E N 1.811 122.088 120.200 0.129 0.000 2.384 92 E HA 0.292 4.642 4.350 -0.001 0.000 0.266 92 E C -0.758 176.027 176.600 0.308 0.000 1.012 92 E CA 0.101 56.608 56.400 0.179 0.000 0.901 92 E CB 1.387 31.150 29.700 0.105 0.000 0.967 92 E HN 0.314 nan 8.360 nan 0.000 0.435 93 V N 3.094 123.237 119.914 0.382 0.000 2.769 93 V HA 0.405 4.525 4.120 -0.001 0.000 0.312 93 V C -0.156 176.147 176.094 0.349 0.000 1.061 93 V CA -0.678 61.862 62.300 0.401 0.000 0.931 93 V CB 2.115 34.094 31.823 0.260 0.000 1.010 93 V HN 0.622 nan 8.190 nan 0.000 0.433 94 E N 1.899 122.259 120.200 0.267 0.000 2.290 94 E HA 0.582 4.932 4.350 -0.001 0.000 0.274 94 E C -1.936 174.657 176.600 -0.012 0.000 0.889 94 E CA -0.498 55.921 56.400 0.031 0.000 0.760 94 E CB 2.411 31.936 29.700 -0.292 0.000 1.206 94 E HN 0.440 nan 8.360 nan 0.000 0.419 95 V N 4.972 124.843 119.914 -0.072 0.000 2.277 95 V HA 0.329 4.449 4.120 -0.001 0.000 0.269 95 V C -0.523 175.529 176.094 -0.069 0.000 1.036 95 V CA -0.546 61.672 62.300 -0.136 0.000 0.821 95 V CB 0.700 32.404 31.823 -0.198 0.000 1.052 95 V HN 0.523 nan 8.190 nan 0.000 0.462 96 K N 3.440 123.842 120.400 0.003 0.000 2.307 96 K HA 0.479 4.799 4.320 -0.001 0.000 0.263 96 K C 0.299 176.913 176.600 0.023 0.000 0.973 96 K CA -0.547 55.747 56.287 0.010 0.000 0.846 96 K CB 1.432 33.933 32.500 0.002 0.000 1.100 96 K HN 0.692 nan 8.250 nan 0.000 0.438 97 E N 2.097 122.287 120.200 -0.017 0.000 2.358 97 E HA -0.216 4.134 4.350 -0.001 0.000 0.246 97 E C 0.295 176.866 176.600 -0.049 0.000 1.127 97 E CA 0.382 56.770 56.400 -0.021 0.000 0.726 97 E CB -1.284 28.417 29.700 0.001 0.000 1.272 97 E HN 1.128 nan 8.360 nan 0.000 0.390 98 G N 0.523 109.281 108.800 -0.070 0.000 2.258 98 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.274 98 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.274 98 G C -0.088 174.710 174.900 -0.170 0.000 1.021 98 G CA 1.001 46.041 45.100 -0.099 0.000 0.798 98 G HN 0.493 nan 8.290 nan 0.000 0.507 99 E N -0.734 119.334 120.200 -0.221 0.000 2.210 99 E HA 0.541 4.891 4.350 -0.001 0.000 0.266 99 E C -0.130 176.129 176.600 -0.568 0.000 0.883 99 E CA -0.898 55.271 56.400 -0.385 0.000 0.761 99 E CB 1.897 31.370 29.700 -0.378 0.000 1.156 99 E HN 0.080 nan 8.360 nan 0.000 0.412 100 V N 4.807 124.336 119.914 -0.641 0.000 2.432 100 V HA 0.269 4.388 4.120 -0.001 0.000 0.275 100 V C -0.888 174.879 176.094 -0.545 0.000 1.043 100 V CA -0.195 61.755 62.300 -0.583 0.000 0.925 100 V CB 0.140 31.603 31.823 -0.599 0.000 0.985 100 V HN 0.565 nan 8.190 nan 0.000 0.466 101 Y N 2.786 123.064 120.300 -0.037 0.000 2.462 101 Y HA 0.680 5.229 4.550 -0.001 0.000 0.346 101 Y C -0.059 176.031 175.900 0.317 0.000 0.976 101 Y CA -0.880 57.299 58.100 0.132 0.000 1.044 101 Y CB 2.197 40.730 38.460 0.121 0.000 1.230 101 Y HN 0.409 nan 8.280 nan 0.000 0.455 102 V N 2.733 122.931 119.914 0.473 0.000 2.604 102 V HA 0.857 4.977 4.120 -0.001 0.000 0.305 102 V C -0.272 175.909 176.094 0.145 0.000 1.043 102 V CA -0.875 61.618 62.300 0.322 0.000 0.888 102 V CB 1.247 33.157 31.823 0.145 0.000 0.995 102 V HN 0.974 nan 8.190 nan 0.000 0.429 103 A N 4.432 127.128 122.820 -0.207 0.000 2.520 103 A HA 0.455 4.774 4.320 -0.001 0.000 0.235 103 A C 1.522 179.007 177.584 -0.165 0.000 1.065 103 A CA 0.575 52.220 52.037 -0.654 0.000 0.764 103 A CB 0.353 18.921 19.000 -0.721 0.000 1.002 103 A HN 1.623 nan 8.150 nan 0.000 0.502 104 G N 0.424 109.078 108.800 -0.243 0.000 2.422 104 G HA2 0.169 4.129 3.960 -0.001 0.000 0.218 104 G HA3 0.169 4.129 3.960 -0.001 0.000 0.218 104 G C 0.451 175.392 174.900 0.068 0.000 1.140 104 G CA 1.183 46.253 45.100 -0.049 0.000 0.775 104 G HN 0.726 nan 8.290 nan 0.000 0.545 105 E N -1.113 119.049 120.200 -0.062 0.000 2.359 105 E HA 0.467 4.816 4.350 -0.001 0.000 0.266 105 E C -0.359 175.874 176.600 -0.612 0.000 0.920 105 E CA -0.844 55.456 56.400 -0.166 0.000 0.788 105 E CB 1.261 30.859 29.700 -0.169 0.000 1.279 105 E HN 0.305 nan 8.360 nan 0.000 0.438 106 K N 1.012 120.790 120.400 -1.037 0.000 2.326 106 K HA 0.228 4.547 4.320 -0.001 0.000 0.275 106 K C 0.106 176.383 176.600 -0.538 0.000 1.018 106 K CA -0.625 54.915 56.287 -1.245 0.000 0.962 106 K CB 0.717 32.599 32.500 -1.030 0.000 0.953 106 K HN 0.427 nan 8.250 nan 0.000 0.475 107 K N 0.000 120.173 120.400 -0.379 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.170 56.287 -0.195 0.000 0.838 107 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543