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 2ewc_1_L DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.675 174.700 -0.042 0.000 1.109 3 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 3 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 4 I N 2.990 123.540 120.570 -0.034 0.000 2.556 4 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 4 I C 0.353 176.451 176.117 -0.031 0.000 1.114 4 I CA 0.228 61.513 61.300 -0.026 0.000 1.418 4 I CB 0.457 38.443 38.000 -0.024 0.000 1.394 4 I HN -0.003 nan 8.210 nan 0.000 0.552 5 R N 6.459 126.952 120.500 -0.011 0.000 2.562 5 R HA 0.592 4.932 4.340 -0.000 0.000 0.298 5 R C -0.829 175.425 176.300 -0.077 0.000 0.961 5 R CA -0.934 55.122 56.100 -0.073 0.000 0.881 5 R CB 1.926 32.203 30.300 -0.037 0.000 1.159 5 R HN 0.547 nan 8.270 nan 0.000 0.450 6 R N 2.807 123.169 120.500 -0.231 0.000 2.360 6 R HA 0.330 4.670 4.340 -0.000 0.000 0.318 6 R C -1.164 174.979 176.300 -0.262 0.000 0.950 6 R CA -0.544 55.487 56.100 -0.116 0.000 0.837 6 R CB 1.291 31.560 30.300 -0.051 0.000 1.165 6 R HN 0.492 nan 8.270 nan 0.000 0.458 7 Y N 0.316 120.658 120.300 0.071 0.000 2.487 7 Y HA 0.145 4.695 4.550 -0.000 0.000 0.337 7 Y C 0.467 176.400 175.900 0.056 0.000 1.076 7 Y CA -0.938 57.199 58.100 0.062 0.000 1.115 7 Y CB 1.503 40.008 38.460 0.074 0.000 1.235 7 Y HN 0.666 nan 8.280 nan 0.000 0.468 8 D N 0.280 120.802 120.400 0.203 0.000 2.705 8 D HA -0.153 4.487 4.640 -0.000 0.000 0.240 8 D C -1.372 174.994 176.300 0.109 0.000 1.137 8 D CA 0.267 54.346 54.000 0.131 0.000 0.677 8 D CB -0.707 40.166 40.800 0.122 0.000 1.049 8 D HN 0.225 nan 8.370 nan 0.000 0.427 9 V N 1.620 121.578 119.914 0.073 0.000 2.555 9 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 9 V C 0.930 177.027 176.094 0.004 0.000 1.044 9 V CA -0.335 61.993 62.300 0.046 0.000 1.026 9 V CB 1.448 33.278 31.823 0.012 0.000 0.981 9 V HN 0.412 nan 8.190 nan 0.000 0.480 10 N N 3.526 122.188 118.700 -0.064 0.000 2.546 10 N HA 0.176 4.916 4.740 -0.000 0.000 0.238 10 N C 0.667 176.057 175.510 -0.199 0.000 0.984 10 N CA -0.312 52.632 53.050 -0.177 0.000 0.935 10 N CB 1.584 39.859 38.487 -0.352 0.000 1.122 10 N HN 0.686 nan 8.380 nan 0.000 0.510 11 E N 1.807 121.945 120.200 -0.104 0.000 2.274 11 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 11 E C 0.447 177.002 176.600 -0.075 0.000 0.996 11 E CA 1.051 57.406 56.400 -0.076 0.000 0.840 11 E CB 0.390 30.064 29.700 -0.043 0.000 0.772 11 E HN 0.545 nan 8.360 nan 0.000 0.491 12 D N -0.369 119.981 120.400 -0.083 0.000 2.137 12 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 12 D C 1.568 177.826 176.300 -0.070 0.000 0.970 12 D CA 0.733 54.699 54.000 -0.058 0.000 0.837 12 D CB 0.045 40.824 40.800 -0.036 0.000 0.981 12 D HN 0.146 nan 8.370 nan 0.000 0.475 13 R N 0.005 120.415 120.500 -0.150 0.000 2.276 13 R HA 0.155 4.495 4.340 -0.000 0.000 0.196 13 R C 0.937 177.159 176.300 -0.130 0.000 0.961 13 R CA 0.502 56.520 56.100 -0.137 0.000 1.024 13 R CB 0.481 30.689 30.300 -0.153 0.000 0.940 13 R HN 0.085 nan 8.270 nan 0.000 0.480 14 G N 2.829 111.529 108.800 -0.166 0.000 2.298 14 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 14 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 14 G C -0.413 174.489 174.900 0.003 0.000 1.075 14 G CA 0.961 46.021 45.100 -0.067 0.000 0.960 14 G HN 0.695 nan 8.290 nan 0.000 0.502 15 H N -2.742 116.346 119.070 0.031 0.000 2.985 15 H HA 0.837 5.393 4.556 -0.000 0.000 0.360 15 H C -0.507 174.827 175.328 0.011 0.000 1.221 15 H CA -0.658 55.406 56.048 0.027 0.000 1.121 15 H CB 0.900 30.684 29.762 0.037 0.000 1.854 15 H HN 0.098 nan 8.280 nan 0.000 0.551 16 T N 1.387 116.103 114.554 0.270 0.000 2.779 16 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 16 T C 1.400 176.198 174.700 0.163 0.000 0.987 16 T CA -0.091 62.123 62.100 0.190 0.000 0.966 16 T CB 1.357 70.299 68.868 0.123 0.000 0.933 16 T HN 0.905 nan 8.240 nan 0.000 0.442 17 G N 2.434 111.324 108.800 0.150 0.000 2.422 17 G HA2 0.031 3.991 3.960 -0.000 0.000 0.218 17 G HA3 0.031 3.991 3.960 -0.000 0.000 0.218 17 G C 0.229 175.177 174.900 0.080 0.000 1.146 17 G CA 0.724 45.853 45.100 0.049 0.000 0.769 17 G HN 0.521 nan 8.290 nan 0.000 0.547 18 L N 0.336 121.661 121.223 0.171 0.000 2.476 18 L HA 0.575 4.914 4.340 -0.000 0.000 0.269 18 L C -1.107 175.962 176.870 0.332 0.000 0.965 18 L CA -0.619 54.359 54.840 0.230 0.000 0.845 18 L CB 2.503 44.670 42.059 0.180 0.000 1.259 18 L HN -0.133 nan 8.230 nan 0.000 0.403 19 V N 4.270 124.371 119.914 0.313 0.000 2.350 19 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 19 V C 0.061 176.343 176.094 0.314 0.000 1.028 19 V CA -0.557 61.916 62.300 0.288 0.000 0.860 19 V CB 1.398 33.338 31.823 0.195 0.000 0.990 19 V HN 0.784 nan 8.190 nan 0.000 0.453 20 E N 4.170 124.536 120.200 0.278 0.000 2.130 20 E HA 0.604 4.954 4.350 -0.000 0.000 0.284 20 E C -0.370 176.211 176.600 -0.032 0.000 1.018 20 E CA -0.470 55.951 56.400 0.034 0.000 0.817 20 E CB 1.057 30.883 29.700 0.210 0.000 1.078 20 E HN 0.812 nan 8.360 nan 0.000 0.396 21 A N 4.505 127.282 122.820 -0.071 0.000 2.545 21 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 21 A C 0.550 178.143 177.584 0.016 0.000 1.252 21 A CA 0.085 52.128 52.037 0.010 0.000 0.753 21 A CB 0.724 19.780 19.000 0.094 0.000 1.144 21 A HN 0.949 nan 8.150 nan 0.000 0.457 22 G N 2.118 110.876 108.800 -0.070 0.000 2.574 22 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 22 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 22 G C 0.448 175.296 174.900 -0.086 0.000 1.166 22 G CA 0.801 45.871 45.100 -0.049 0.000 0.971 22 G HN 0.593 nan 8.290 nan 0.000 0.542 23 D N 0.779 121.225 120.400 0.077 0.000 2.339 23 D HA 0.329 4.969 4.640 -0.000 0.000 0.217 23 D C 0.492 176.613 176.300 -0.299 0.000 1.050 23 D CA 0.424 54.377 54.000 -0.079 0.000 0.856 23 D CB 0.115 40.803 40.800 -0.186 0.000 0.922 23 D HN 0.178 nan 8.370 nan 0.000 0.518 24 F N -0.156 119.721 119.950 -0.121 0.000 2.492 24 F HA 0.410 4.937 4.527 -0.000 0.000 0.327 24 F C -0.407 175.174 175.800 -0.364 0.000 1.079 24 F CA -1.018 56.939 58.000 -0.072 0.000 0.967 24 F CB 1.363 40.410 39.000 0.079 0.000 1.169 24 F HN -0.269 nan 8.300 nan 0.000 0.472 25 Y N 1.159 121.521 120.300 0.104 0.000 2.361 25 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 25 Y C -1.305 174.546 175.900 -0.083 0.000 0.965 25 Y CA -1.155 56.999 58.100 0.090 0.000 1.091 25 Y CB 1.291 39.769 38.460 0.031 0.000 1.182 25 Y HN 0.404 nan 8.280 nan 0.000 0.450 26 Y N 3.691 124.135 120.300 0.239 0.000 2.334 26 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 26 Y C -0.490 175.495 175.900 0.142 0.000 0.960 26 Y CA -0.804 57.399 58.100 0.172 0.000 1.164 26 Y CB 1.052 39.583 38.460 0.119 0.000 1.155 26 Y HN 0.437 nan 8.280 nan 0.000 0.478 27 L N 4.207 125.550 121.223 0.200 0.000 2.305 27 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 27 L C 0.661 177.584 176.870 0.089 0.000 1.085 27 L CA -0.188 54.726 54.840 0.123 0.000 0.813 27 L CB 0.462 42.575 42.059 0.089 0.000 1.157 27 L HN 0.701 nan 8.230 nan 0.000 0.436 28 N N 1.823 120.523 118.700 -0.000 0.000 2.340 28 N HA -0.065 4.675 4.740 -0.000 0.000 0.236 28 N C -0.652 174.766 175.510 -0.153 0.000 1.296 28 N CA -0.368 52.602 53.050 -0.134 0.000 0.896 28 N CB 0.520 38.782 38.487 -0.375 0.000 1.127 28 N HN 0.430 nan 8.380 nan 0.000 0.442 29 Y N -0.444 119.787 120.300 -0.115 0.000 2.702 29 Y HA 0.212 4.762 4.550 -0.000 0.000 0.336 29 Y C -0.249 175.582 175.900 -0.116 0.000 1.235 29 Y CA -1.081 56.954 58.100 -0.109 0.000 1.492 29 Y CB -0.024 38.364 38.460 -0.119 0.000 1.308 29 Y HN 0.123 nan 8.280 nan 0.000 0.589 30 C N 5.337 124.643 119.300 0.009 0.000 2.379 30 C HA 0.766 5.226 4.460 -0.000 0.000 0.323 30 C C -0.032 174.965 174.990 0.011 0.000 1.262 30 C CA -0.814 58.187 59.018 -0.028 0.000 1.581 30 C CB 0.158 27.913 27.740 0.025 0.000 2.221 30 C HN 0.884 nan 8.230 nan 0.000 0.497 31 V N 1.165 121.078 119.914 -0.001 0.000 3.040 31 V HA 1.110 5.230 4.120 -0.000 0.000 0.312 31 V C -0.128 175.948 176.094 -0.030 0.000 1.115 31 V CA -0.249 62.033 62.300 -0.031 0.000 0.998 31 V CB 1.523 33.309 31.823 -0.062 0.000 1.042 31 V HN 1.231 nan 8.190 nan 0.000 0.433 32 G N 0.085 108.860 108.800 -0.043 0.000 2.547 32 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 32 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 32 G C -0.754 174.117 174.900 -0.047 0.000 1.471 32 G CA -0.389 44.690 45.100 -0.035 0.000 0.798 32 G HN 1.175 nan 8.290 nan 0.000 0.504 33 N N -1.453 117.226 118.700 -0.035 0.000 2.721 33 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 33 N C 0.615 176.098 175.510 -0.046 0.000 1.072 33 N CA 1.034 54.065 53.050 -0.033 0.000 0.710 33 N CB -1.258 37.209 38.487 -0.032 0.000 0.993 33 N HN 0.681 nan 8.380 nan 0.000 0.547 34 V N -0.625 119.249 119.914 -0.065 0.000 2.740 34 V HA 0.381 4.501 4.120 -0.000 0.000 0.303 34 V C 1.838 177.905 176.094 -0.046 0.000 1.054 34 V CA 1.144 63.382 62.300 -0.103 0.000 1.106 34 V CB 0.944 32.649 31.823 -0.197 0.000 0.957 34 V HN 0.697 nan 8.190 nan 0.000 0.486 35 G N 2.935 111.713 108.800 -0.036 0.000 2.217 35 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 35 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 35 G C 0.218 175.134 174.900 0.025 0.000 0.990 35 G CA 0.395 45.512 45.100 0.027 0.000 0.627 35 G HN 0.657 nan 8.290 nan 0.000 0.522 36 Q N 0.722 120.524 119.800 0.003 0.000 2.162 36 Q HA 0.469 4.809 4.340 -0.000 0.000 0.197 36 Q C 0.475 176.478 176.000 0.005 0.000 1.013 36 Q CA -0.250 55.556 55.803 0.005 0.000 1.040 36 Q CB 0.645 29.380 28.738 -0.005 0.000 1.114 36 Q HN 0.574 nan 8.270 nan 0.000 0.547 37 D N -0.144 120.259 120.400 0.005 0.000 2.393 37 D HA -0.071 4.569 4.640 -0.000 0.000 0.246 37 D C 0.904 177.202 176.300 -0.003 0.000 1.275 37 D CA -0.260 53.747 54.000 0.011 0.000 0.979 37 D CB 0.801 41.608 40.800 0.012 0.000 1.101 37 D HN 0.470 nan 8.370 nan 0.000 0.505 38 I N 0.039 120.615 120.570 0.010 0.000 2.226 38 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 38 I C 2.321 178.389 176.117 -0.081 0.000 1.100 38 I CA 1.615 62.914 61.300 -0.002 0.000 1.374 38 I CB -0.527 37.508 38.000 0.058 0.000 1.057 38 I HN 0.626 nan 8.210 nan 0.000 0.413 39 E N -0.257 119.909 120.200 -0.057 0.000 2.077 39 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 39 E C 2.167 178.708 176.600 -0.097 0.000 0.989 39 E CA 1.463 57.815 56.400 -0.080 0.000 0.800 39 E CB -0.049 29.631 29.700 -0.032 0.000 0.746 39 E HN 0.557 nan 8.360 nan 0.000 0.452 40 S N 0.609 116.271 115.700 -0.064 0.000 2.382 40 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 40 S C 1.864 176.410 174.600 -0.089 0.000 1.027 40 S CA 0.985 59.151 58.200 -0.057 0.000 0.991 40 S CB -0.152 63.029 63.200 -0.030 0.000 0.823 40 S HN 0.337 nan 8.310 nan 0.000 0.469 41 Q N 0.332 120.067 119.800 -0.108 0.000 2.119 41 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 41 Q C 2.129 177.994 176.000 -0.226 0.000 0.972 41 Q CA 0.967 56.701 55.803 -0.115 0.000 0.847 41 Q CB -0.327 28.372 28.738 -0.066 0.000 0.903 41 Q HN 0.526 nan 8.270 nan 0.000 0.433 42 I N 1.102 121.387 120.570 -0.474 0.000 2.142 42 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 42 I C 1.729 177.500 176.117 -0.577 0.000 1.078 42 I CA 1.407 62.165 61.300 -0.903 0.000 1.343 42 I CB -0.339 37.094 38.000 -0.946 0.000 1.046 42 I HN 0.229 nan 8.210 nan 0.000 0.405 43 N N 0.472 119.022 118.700 -0.250 0.000 2.104 43 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 43 N C 1.932 177.430 175.510 -0.021 0.000 1.024 43 N CA 1.306 54.331 53.050 -0.042 0.000 0.853 43 N CB -0.347 38.144 38.487 0.008 0.000 1.008 43 N HN 0.433 nan 8.380 nan 0.000 0.424 44 G N 0.410 109.172 108.800 -0.063 0.000 2.422 44 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 44 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 44 G C 1.550 176.443 174.900 -0.011 0.000 1.146 44 G CA 0.836 45.919 45.100 -0.028 0.000 0.769 44 G HN 0.392 nan 8.290 nan 0.000 0.547 45 A N 0.439 123.234 122.820 -0.042 0.000 1.898 45 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 45 A C 2.105 179.751 177.584 0.104 0.000 1.181 45 A CA 1.246 53.291 52.037 0.014 0.000 0.620 45 A CB -0.463 18.593 19.000 0.093 0.000 0.819 45 A HN 0.251 nan 8.150 nan 0.000 0.442 46 F N 0.854 120.863 119.950 0.098 0.000 2.234 46 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 46 F C 1.902 177.706 175.800 0.006 0.000 1.087 46 F CA 0.725 58.767 58.000 0.071 0.000 1.340 46 F CB -0.751 38.294 39.000 0.076 0.000 1.031 46 F HN 0.221 nan 8.300 nan 0.000 0.500 47 D N 0.161 120.665 120.400 0.173 0.000 2.123 47 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 47 D C 1.337 177.667 176.300 0.052 0.000 0.992 47 D CA 0.940 54.986 54.000 0.076 0.000 0.833 47 D CB -0.347 40.478 40.800 0.042 0.000 0.954 47 D HN 0.259 nan 8.370 nan 0.000 0.455 51 R N 1.938 122.418 120.500 -0.034 0.000 2.080 51 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 51 R C 2.126 178.398 176.300 -0.046 0.000 1.137 51 R CA 1.873 57.952 56.100 -0.035 0.000 0.943 51 R CB 0.023 30.314 30.300 -0.016 0.000 0.846 51 R HN 0.014 nan 8.270 nan 0.000 0.431 52 R N 0.264 120.742 120.500 -0.037 0.000 2.081 52 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 52 R C 2.463 178.700 176.300 -0.105 0.000 1.131 52 R CA 1.417 57.489 56.100 -0.046 0.000 0.960 52 R CB -0.454 29.837 30.300 -0.015 0.000 0.856 52 R HN 0.307 nan 8.270 nan 0.000 0.436 53 L N 0.391 121.545 121.223 -0.115 0.000 2.131 53 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 53 L C 2.648 179.393 176.870 -0.209 0.000 1.092 53 L CA 1.037 55.764 54.840 -0.188 0.000 0.759 53 L CB -0.539 41.418 42.059 -0.170 0.000 0.903 53 L HN 0.211 nan 8.230 nan 0.000 0.435 54 A N 0.071 122.800 122.820 -0.151 0.000 2.019 54 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 54 A C 2.226 179.722 177.584 -0.148 0.000 1.164 54 A CA 1.083 53.037 52.037 -0.137 0.000 0.644 54 A CB -0.610 18.333 19.000 -0.095 0.000 0.805 54 A HN 0.383 nan 8.150 nan 0.000 0.449 55 L N -0.402 120.723 121.223 -0.163 0.000 2.187 55 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 55 L C 1.675 178.363 176.870 -0.302 0.000 1.100 55 L CA 1.412 56.137 54.840 -0.192 0.000 0.765 55 L CB -0.306 41.637 42.059 -0.193 0.000 0.904 55 L HN 0.457 nan 8.230 nan 0.000 0.437 56 V N -4.183 115.517 119.914 -0.357 0.000 3.006 56 V HA 0.563 4.683 4.120 -0.000 0.000 0.357 56 V C 0.999 176.921 176.094 -0.287 0.000 1.377 56 V CA 0.042 62.130 62.300 -0.352 0.000 1.198 56 V CB -0.159 31.384 31.823 -0.467 0.000 1.216 56 V HN 0.381 nan 8.190 nan 0.000 0.520 57 G N 0.946 109.613 108.800 -0.221 0.000 2.160 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 57 G C -0.173 174.599 174.900 -0.213 0.000 1.008 57 G CA 0.850 45.842 45.100 -0.181 0.000 0.724 57 G HN 0.624 nan 8.290 nan 0.000 0.514 58 L N -0.249 120.818 121.223 -0.260 0.000 2.313 58 L HA 0.882 5.222 4.340 -0.000 0.000 0.268 58 L C 0.952 177.699 176.870 -0.205 0.000 1.010 58 L CA -0.370 54.313 54.840 -0.261 0.000 0.814 58 L CB 2.108 43.945 42.059 -0.371 0.000 1.304 58 L HN 0.399 nan 8.230 nan 0.000 0.441 59 T N -3.036 111.406 114.554 -0.186 0.000 2.831 59 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 59 T C 0.877 175.463 174.700 -0.189 0.000 1.070 59 T CA -0.839 61.154 62.100 -0.179 0.000 1.010 59 T CB 0.919 69.688 68.868 -0.165 0.000 1.264 59 T HN 0.420 nan 8.240 nan 0.000 0.532 60 L N 0.398 121.465 121.223 -0.260 0.000 2.349 60 L HA -0.059 4.281 4.340 -0.000 0.000 0.220 60 L C 1.812 178.577 176.870 -0.176 0.000 1.130 60 L CA 1.123 55.757 54.840 -0.343 0.000 0.791 60 L CB -0.621 40.941 42.059 -0.828 0.000 0.918 60 L HN 0.673 nan 8.230 nan 0.000 0.444 61 D N 0.371 120.685 120.400 -0.143 0.000 2.263 61 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 61 D C 2.031 178.315 176.300 -0.026 0.000 0.971 61 D CA 1.262 55.223 54.000 -0.066 0.000 0.867 61 D CB 0.152 40.901 40.800 -0.084 0.000 0.929 61 D HN 0.330 nan 8.370 nan 0.000 0.492 62 A N 0.060 122.851 122.820 -0.049 0.000 2.251 62 A HA 0.131 4.451 4.320 -0.000 0.000 0.209 62 A C 0.872 178.477 177.584 0.034 0.000 1.187 62 A CA -0.116 51.908 52.037 -0.022 0.000 0.823 62 A CB 0.273 19.214 19.000 -0.099 0.000 0.846 62 A HN 0.011 nan 8.150 nan 0.000 0.486 63 V N 1.440 121.389 119.914 0.059 0.000 2.508 63 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 63 V C 1.502 177.669 176.094 0.122 0.000 1.041 63 V CA 0.602 62.970 62.300 0.114 0.000 1.016 63 V CB 1.083 33.024 31.823 0.197 0.000 0.984 63 V HN 0.428 nan 8.190 nan 0.000 0.478 64 V N 1.016 120.995 119.914 0.109 0.000 3.523 64 V HA 0.357 4.477 4.120 -0.000 0.000 0.255 64 V C 0.390 176.534 176.094 0.084 0.000 1.226 64 V CA 0.534 62.888 62.300 0.091 0.000 1.092 64 V CB 0.513 32.394 31.823 0.096 0.000 0.817 64 V HN 0.765 nan 8.190 nan 0.000 0.458 68 C N 2.732 122.044 119.300 0.020 0.000 2.281 68 C HA 0.602 5.062 4.460 -0.000 0.000 0.325 68 C C 0.334 175.206 174.990 -0.197 0.000 1.282 68 C CA -0.777 58.170 59.018 -0.119 0.000 1.640 68 C CB -0.361 27.483 27.740 0.175 0.000 2.288 68 C HN 0.380 nan 8.230 nan 0.000 0.507 69 L N 3.730 124.647 121.223 -0.509 0.000 2.280 69 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 69 L C -0.681 176.013 176.870 -0.292 0.000 1.023 69 L CA -0.028 54.669 54.840 -0.238 0.000 0.819 69 L CB 0.492 42.520 42.059 -0.051 0.000 1.212 69 L HN 0.553 nan 8.230 nan 0.000 0.420 70 F N 1.739 121.729 119.950 0.067 0.000 2.469 70 F HA 0.427 4.953 4.527 -0.000 0.000 0.332 70 F C 1.258 177.110 175.800 0.087 0.000 1.103 70 F CA -0.700 57.414 58.000 0.190 0.000 0.979 70 F CB 1.833 40.931 39.000 0.164 0.000 1.137 70 F HN 0.425 nan 8.300 nan 0.000 0.463 71 R N 0.513 121.263 120.500 0.418 0.000 2.115 71 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 71 R C -0.388 176.034 176.300 0.203 0.000 1.111 71 R CA 1.331 57.560 56.100 0.215 0.000 0.976 71 R CB 0.063 30.557 30.300 0.323 0.000 0.870 71 R HN 0.641 nan 8.270 nan 0.000 0.445 72 D N -0.061 120.517 120.400 0.297 0.000 2.469 72 D HA 0.015 4.655 4.640 -0.000 0.000 0.251 72 D C 0.319 176.708 176.300 0.148 0.000 1.173 72 D CA -0.274 53.864 54.000 0.231 0.000 0.882 72 D CB 2.062 42.997 40.800 0.225 0.000 1.129 72 D HN -0.089 nan 8.370 nan 0.000 0.549 73 V N 4.495 124.406 119.914 -0.005 0.000 2.913 73 V HA -0.091 4.029 4.120 -0.000 0.000 0.260 73 V C 1.046 176.821 176.094 -0.530 0.000 1.098 73 V CA 1.097 63.174 62.300 -0.372 0.000 1.121 73 V CB -0.418 31.220 31.823 -0.308 0.000 0.714 73 V HN 0.598 nan 8.190 nan 0.000 0.487 74 W N -0.111 121.064 121.300 -0.209 0.000 2.848 74 W HA 0.007 4.667 4.660 -0.000 0.000 0.241 74 W C 1.868 178.275 176.519 -0.187 0.000 1.289 74 W CA 0.342 57.586 57.345 -0.169 0.000 1.396 74 W CB -0.467 28.942 29.460 -0.085 0.000 1.138 74 W HN 0.261 nan 8.180 nan 0.000 0.677 75 N N 0.423 119.069 118.700 -0.090 0.000 2.461 75 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 75 N C 1.452 176.849 175.510 -0.187 0.000 1.134 75 N CA 0.585 53.600 53.050 -0.057 0.000 0.878 75 N CB -0.293 38.294 38.487 0.166 0.000 0.972 75 N HN 0.269 nan 8.380 nan 0.000 0.456 76 I N 1.641 121.934 120.570 -0.461 0.000 2.194 76 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 76 I C -0.671 175.411 176.117 -0.058 0.000 1.093 76 I CA 1.405 62.517 61.300 -0.313 0.000 1.355 76 I CB -0.980 36.810 38.000 -0.349 0.000 1.046 76 I HN 0.067 nan 8.210 nan 0.000 0.413 77 P HA -0.060 nan 4.420 nan 0.000 0.220 77 P C 0.820 178.131 177.300 0.019 0.000 1.148 77 P CA 0.823 63.920 63.100 -0.004 0.000 0.803 77 P CB -0.084 31.622 31.700 0.010 0.000 0.782 84 K N 1.899 122.364 120.400 0.108 0.000 2.147 84 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 84 K C 1.423 178.140 176.600 0.194 0.000 1.049 84 K CA 1.592 57.981 56.287 0.169 0.000 0.936 84 K CB -0.019 32.517 32.500 0.060 0.000 0.722 84 K HN 0.442 nan 8.250 nan 0.000 0.446 85 E N 0.299 120.590 120.200 0.151 0.000 2.152 85 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 85 E C 1.872 178.537 176.600 0.108 0.000 0.983 85 E CA 0.736 57.205 56.400 0.116 0.000 0.818 85 E CB 0.109 29.865 29.700 0.094 0.000 0.758 85 E HN 0.244 nan 8.360 nan 0.000 0.467 86 R N -0.776 119.814 120.500 0.150 0.000 2.282 86 R HA 0.135 4.474 4.340 -0.000 0.000 0.195 86 R C 1.043 177.284 176.300 -0.099 0.000 0.909 86 R CA 0.118 56.227 56.100 0.015 0.000 1.039 86 R CB 0.353 30.633 30.300 -0.034 0.000 1.015 86 R HN 0.083 nan 8.270 nan 0.000 0.513 87 F N 1.140 121.082 119.950 -0.014 0.000 2.695 87 F HA 0.167 4.694 4.527 -0.000 0.000 0.303 87 F C -0.109 175.646 175.800 -0.076 0.000 1.091 87 F CA -0.241 57.743 58.000 -0.026 0.000 1.300 87 F CB -0.058 38.999 39.000 0.095 0.000 1.071 87 F HN -0.008 nan 8.300 nan 0.000 0.578 88 N N -0.113 118.632 118.700 0.075 0.000 2.740 88 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 88 N C 1.076 176.519 175.510 -0.111 0.000 1.062 88 N CA 0.470 53.509 53.050 -0.018 0.000 0.704 88 N CB -1.674 36.778 38.487 -0.058 0.000 0.968 88 N HN 0.476 nan 8.380 nan 0.000 0.547 89 G N -0.921 107.763 108.800 -0.193 0.000 2.175 89 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.265 89 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.265 89 G C -0.034 174.358 174.900 -0.847 0.000 0.979 89 G CA 0.700 45.496 45.100 -0.507 0.000 0.663 89 G HN 0.595 nan 8.290 nan 0.000 0.533 90 R N -0.310 119.770 120.500 -0.700 0.000 2.371 90 R HA 0.535 4.875 4.340 -0.000 0.000 0.312 90 R C -1.145 174.976 176.300 -0.298 0.000 0.980 90 R CA -0.620 55.213 56.100 -0.444 0.000 0.867 90 R CB 0.963 31.165 30.300 -0.164 0.000 1.163 90 R HN 0.220 nan 8.270 nan 0.000 0.492 91 Y N 2.336 122.644 120.300 0.014 0.000 2.446 91 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 91 Y C -1.603 174.251 175.900 -0.076 0.000 1.055 91 Y CA -3.009 55.034 58.100 -0.095 0.000 1.101 91 Y CB 0.542 38.920 38.460 -0.137 0.000 1.221 91 Y HN 0.448 nan 8.280 nan 0.000 0.460 92 P HA 0.437 nan 4.420 nan 0.000 0.278 92 P C -0.871 176.443 177.300 0.024 0.000 1.266 92 P CA -0.625 62.497 63.100 0.037 0.000 0.807 92 P CB 0.902 32.624 31.700 0.036 0.000 1.094 93 A N 1.680 124.521 122.820 0.035 0.000 2.445 93 A HA 0.472 4.792 4.320 -0.000 0.000 0.242 93 A C 0.651 178.251 177.584 0.027 0.000 1.075 93 A CA 0.011 52.064 52.037 0.028 0.000 0.777 93 A CB -0.193 18.827 19.000 0.032 0.000 1.013 93 A HN 0.766 nan 8.150 nan 0.000 0.493 94 R N 0.472 120.985 120.500 0.022 0.000 2.752 94 R HA 0.744 5.083 4.340 -0.000 0.000 0.271 94 R C -1.331 174.991 176.300 0.036 0.000 1.026 94 R CA -0.974 55.148 56.100 0.037 0.000 0.901 94 R CB 1.319 31.643 30.300 0.040 0.000 1.243 94 R HN 0.769 nan 8.270 nan 0.000 0.463 95 K N 0.289 120.720 120.400 0.052 0.000 2.536 95 K HA 0.577 4.897 4.320 -0.000 0.000 0.269 95 K C -1.491 175.160 176.600 0.085 0.000 0.965 95 K CA -0.915 55.401 56.287 0.048 0.000 0.860 95 K CB 2.495 35.013 32.500 0.029 0.000 1.423 95 K HN 0.458 nan 8.250 nan 0.000 0.438 96 S N 1.134 116.887 115.700 0.088 0.000 2.500 96 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 96 S C -0.902 173.758 174.600 0.101 0.000 1.092 96 S CA -0.861 57.441 58.200 0.170 0.000 1.030 96 S CB 0.649 63.969 63.200 0.200 0.000 1.031 96 S HN 0.642 nan 8.310 nan 0.000 0.483 97 I N 0.849 121.498 120.570 0.133 0.000 2.730 97 I HA 0.612 4.782 4.170 -0.000 0.000 0.298 97 I C -0.754 175.413 176.117 0.084 0.000 1.089 97 I CA -0.757 60.575 61.300 0.054 0.000 1.041 97 I CB 1.884 39.888 38.000 0.006 0.000 1.235 97 I HN 0.528 nan 8.210 nan 0.000 0.423 98 Q N 3.320 123.129 119.800 0.015 0.000 2.256 98 Q HA 0.559 4.899 4.340 -0.000 0.000 0.254 98 Q C -0.901 175.044 176.000 -0.092 0.000 0.916 98 Q CA -0.267 55.538 55.803 0.004 0.000 0.932 98 Q CB 1.276 30.007 28.738 -0.011 0.000 1.207 98 Q HN 0.889 nan 8.270 nan 0.000 0.426 99 T N 2.262 116.685 114.554 -0.218 0.000 2.889 99 T HA 0.255 4.604 4.350 -0.000 0.000 0.315 99 T C -1.256 173.111 174.700 -0.554 0.000 1.291 99 T CA -0.808 61.081 62.100 -0.352 0.000 1.028 99 T CB 1.280 69.917 68.868 -0.385 0.000 1.235 99 T HN 0.586 nan 8.240 nan 0.000 0.491 100 E N 1.731 121.698 120.200 -0.389 0.000 2.392 100 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 100 E C -0.763 175.515 176.600 -0.536 0.000 1.108 100 E CA 0.115 56.298 56.400 -0.362 0.000 0.916 100 E CB 0.389 30.008 29.700 -0.135 0.000 0.989 100 E HN 0.459 nan 8.360 nan 0.000 0.432 101 F N -0.866 119.074 119.950 -0.016 0.000 2.579 101 F HA 0.412 4.939 4.527 0.000 0.000 0.324 101 F C 0.661 176.460 175.800 -0.002 0.000 1.058 101 F CA -1.152 56.823 58.000 -0.040 0.000 0.944 101 F CB 1.267 40.236 39.000 -0.051 0.000 1.245 101 F HN 0.415 nan 8.300 nan 0.000 0.477 102 A N 1.395 124.332 122.820 0.195 0.000 3.033 102 A HA 0.341 4.661 4.320 -0.000 0.000 0.250 102 A C -0.721 176.969 177.584 0.176 0.000 1.633 102 A CA 0.392 52.507 52.037 0.130 0.000 1.290 102 A CB -1.491 17.556 19.000 0.078 0.000 1.048 102 A HN 0.836 nan 8.150 nan 0.000 0.648 103 H N -0.048 119.072 119.070 0.082 0.000 3.112 103 H HA 0.327 4.882 4.556 -0.000 0.000 0.347 103 H C -0.116 175.233 175.328 0.035 0.000 1.188 103 H CA -0.737 55.327 56.048 0.027 0.000 1.240 103 H CB 0.815 30.537 29.762 -0.067 0.000 1.920 103 H HN 0.571 nan 8.280 nan 0.000 0.535 104 H N 2.465 121.463 119.070 -0.121 0.000 2.929 104 H HA 0.247 4.803 4.556 -0.000 0.000 0.358 104 H C 0.208 175.647 175.328 0.184 0.000 1.111 104 H CA 0.402 56.459 56.048 0.016 0.000 1.409 104 H CB 0.721 30.439 29.762 -0.074 0.000 1.373 104 H HN 0.683 nan 8.280 nan 0.000 0.610 105 G N 0.578 109.520 108.800 0.237 0.000 2.773 105 G HA2 0.479 4.439 3.960 -0.000 0.000 0.186 105 G HA3 0.479 4.439 3.960 -0.000 0.000 0.186 105 G C 0.365 175.418 174.900 0.256 0.000 1.411 105 G CA -0.166 45.055 45.100 0.202 0.000 1.054 105 G HN 1.121 nan 8.290 nan 0.000 0.579 106 G N -0.434 108.474 108.800 0.180 0.000 2.601 106 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.261 106 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.261 106 G C -2.452 172.546 174.900 0.163 0.000 1.289 106 G CA -0.045 45.147 45.100 0.153 0.000 0.920 106 G HN 0.769 nan 8.290 nan 0.000 0.571 107 P HA 0.351 nan 4.420 nan 0.000 0.265 107 P C 0.209 177.622 177.300 0.189 0.000 1.193 107 P CA 0.827 64.001 63.100 0.122 0.000 0.765 107 P CB 0.230 31.979 31.700 0.082 0.000 0.823 108 Q N -0.678 119.212 119.800 0.149 0.000 2.461 108 Q HA -0.202 4.138 4.340 -0.000 0.000 0.264 108 Q C 0.760 176.869 176.000 0.182 0.000 1.085 108 Q CA 0.830 56.732 55.803 0.166 0.000 1.006 108 Q CB -2.225 26.623 28.738 0.184 0.000 1.437 108 Q HN 0.732 nan 8.270 nan 0.000 0.514 109 G N 0.133 109.007 108.800 0.123 0.000 2.547 109 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 109 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 109 G C -0.549 174.313 174.900 -0.063 0.000 1.211 109 G CA -0.740 44.336 45.100 -0.041 0.000 0.950 109 G HN 0.123 nan 8.290 nan 0.000 0.504 110 L N -0.028 121.128 121.223 -0.112 0.000 2.331 110 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 110 L C 0.470 177.294 176.870 -0.077 0.000 1.106 110 L CA 0.120 54.802 54.840 -0.264 0.000 0.824 110 L CB 0.771 42.483 42.059 -0.578 0.000 1.142 110 L HN 0.466 nan 8.230 nan 0.000 0.443 111 L N 5.150 126.332 121.223 -0.068 0.000 2.840 111 L HA 0.387 4.727 4.340 -0.000 0.000 0.249 111 L C -0.512 176.501 176.870 0.239 0.000 1.119 111 L CA -0.142 54.792 54.840 0.157 0.000 0.930 111 L CB 0.318 42.467 42.059 0.149 0.000 1.295 111 L HN 0.560 nan 8.230 nan 0.000 0.534 112 F N 0.612 120.404 119.950 -0.264 0.000 2.635 112 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 112 F C -1.425 174.114 175.800 -0.434 0.000 1.119 112 F CA -0.370 57.441 58.000 -0.314 0.000 1.000 112 F CB 1.467 40.270 39.000 -0.329 0.000 1.278 112 F HN -0.198 nan 8.300 nan 0.000 0.446 113 Q N 3.776 122.918 119.800 -1.095 0.000 2.456 113 Q HA 0.805 5.145 4.340 -0.000 0.000 0.283 113 Q C -1.913 173.482 176.000 -1.008 0.000 1.084 113 Q CA -1.328 54.016 55.803 -0.765 0.000 0.801 113 Q CB 3.436 31.928 28.738 -0.410 0.000 1.434 113 Q HN 0.576 nan 8.270 nan 0.000 0.419 114 V N 1.531 121.172 119.914 -0.455 0.000 2.932 114 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 114 V C -1.861 174.231 176.094 -0.002 0.000 1.147 114 V CA -0.385 61.778 62.300 -0.229 0.000 0.951 114 V CB 2.162 33.977 31.823 -0.014 0.000 1.031 114 V HN 0.969 nan 8.190 nan 0.000 0.426 115 D N 3.792 124.218 120.400 0.043 0.000 2.614 115 D HA 0.916 5.556 4.640 -0.000 0.000 0.264 115 D C -0.157 176.212 176.300 0.114 0.000 1.092 115 D CA -0.035 54.018 54.000 0.089 0.000 1.071 115 D CB 1.996 42.855 40.800 0.098 0.000 1.443 115 D HN 1.143 nan 8.370 nan 0.000 0.528 116 G N -1.627 107.244 108.800 0.118 0.000 2.342 116 G HA2 0.488 4.448 3.960 -0.000 0.000 0.297 116 G HA3 0.488 4.448 3.960 -0.000 0.000 0.297 116 G C -1.941 173.006 174.900 0.079 0.000 1.313 116 G CA -0.442 44.726 45.100 0.112 0.000 0.830 116 G HN 0.574 nan 8.290 nan 0.000 0.506 117 V N -0.093 119.846 119.914 0.042 0.000 2.656 117 V HA 0.877 4.997 4.120 -0.000 0.000 0.307 117 V C 0.403 176.526 176.094 0.048 0.000 1.051 117 V CA -0.075 62.187 62.300 -0.064 0.000 0.893 117 V CB 1.207 32.953 31.823 -0.127 0.000 0.999 117 V HN 1.679 nan 8.190 nan 0.000 0.426 118 A N 3.321 126.188 122.820 0.079 0.000 2.430 118 A HA 0.950 5.270 4.320 -0.000 0.000 0.300 118 A C -1.847 175.861 177.584 0.206 0.000 1.124 118 A CA -0.646 51.466 52.037 0.126 0.000 0.766 118 A CB 1.913 20.940 19.000 0.045 0.000 1.328 118 A HN 1.030 nan 8.150 nan 0.000 0.424 119 Y N 0.166 120.436 120.300 -0.051 0.000 2.470 119 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 119 Y C -0.543 175.283 175.900 -0.123 0.000 1.021 119 Y CA -0.266 57.686 58.100 -0.247 0.000 1.025 119 Y CB 2.146 40.342 38.460 -0.440 0.000 1.266 119 Y HN 0.900 nan 8.280 nan 0.000 0.448 120 S N 6.417 121.662 115.700 -0.759 0.000 2.652 120 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 120 S C -1.864 172.289 174.600 -0.744 0.000 1.172 120 S CA -0.897 56.940 58.200 -0.604 0.000 1.009 120 S CB 0.607 63.623 63.200 -0.308 0.000 1.094 120 S HN 0.636 nan 8.310 nan 0.000 0.471 121 K N 3.194 123.162 120.400 -0.720 0.000 2.416 121 K HA 0.178 4.498 4.320 -0.000 0.000 0.283 121 K C -0.242 176.197 176.600 -0.269 0.000 1.037 121 K CA 0.408 56.449 56.287 -0.410 0.000 0.995 121 K CB 0.076 32.478 32.500 -0.164 0.000 0.938 121 K HN 0.772 nan 8.250 nan 0.000 0.475 122 H N 0.000 118.991 119.070 -0.131 0.000 2.539 122 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 122 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 122 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496