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 3hk4_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIAEIAKDFT ELLKQGDNAG AAEKYNADDI ASYEAXEGPX AVSHGKEALR DATA SEQUENCE QKSQWWQENH EVHGGSVEGP YVNGDQFALR FKFDVTPKAT GERVTXDEVG DATA SEQUENCE LYTVKNGKIT EERFYY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.687 174.700 -0.021 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 I N 1.065 121.624 120.570 -0.018 0.000 2.315 3 I HA -0.017 4.154 4.170 0.001 0.000 0.248 3 I C 3.071 179.130 176.117 -0.097 0.000 1.117 3 I CA 2.009 63.291 61.300 -0.030 0.000 1.404 3 I CB -2.000 36.013 38.000 0.022 0.000 1.071 3 I HN 0.927 nan 8.210 nan 0.000 0.419 4 A N 0.705 123.477 122.820 -0.081 0.000 1.902 4 A HA -0.205 4.116 4.320 0.001 0.000 0.217 4 A C 2.275 179.767 177.584 -0.153 0.000 1.181 4 A CA 1.526 53.492 52.037 -0.117 0.000 0.623 4 A CB -0.584 18.372 19.000 -0.074 0.000 0.818 4 A HN 0.461 nan 8.150 nan 0.000 0.443 5 E N -0.288 119.848 120.200 -0.107 0.000 2.051 5 E HA -0.164 4.187 4.350 0.001 0.000 0.192 5 E C 1.913 178.432 176.600 -0.136 0.000 0.991 5 E CA 1.327 57.673 56.400 -0.090 0.000 0.799 5 E CB -0.310 29.368 29.700 -0.038 0.000 0.748 5 E HN 0.698 nan 8.360 nan 0.000 0.449 6 I N 1.097 121.561 120.570 -0.176 0.000 2.163 6 I HA -0.293 3.878 4.170 0.001 0.000 0.243 6 I C 2.574 178.335 176.117 -0.595 0.000 1.085 6 I CA 1.059 62.153 61.300 -0.344 0.000 1.347 6 I CB -0.363 37.458 38.000 -0.298 0.000 1.044 6 I HN 0.099 nan 8.210 nan 0.000 0.408 7 A N 0.644 123.051 122.820 -0.687 0.000 1.902 7 A HA -0.263 4.058 4.320 0.001 0.000 0.217 7 A C 2.405 179.609 177.584 -0.632 0.000 1.181 7 A CA 1.953 53.283 52.037 -1.178 0.000 0.623 7 A CB -0.533 17.838 19.000 -1.049 0.000 0.818 7 A HN 0.378 nan 8.150 nan 0.000 0.443 8 K N -0.447 119.736 120.400 -0.361 0.000 2.026 8 K HA -0.233 4.087 4.320 0.001 0.000 0.208 8 K C 1.816 178.332 176.600 -0.141 0.000 1.048 8 K CA 1.882 58.044 56.287 -0.209 0.000 0.929 8 K CB -0.266 32.148 32.500 -0.143 0.000 0.713 8 K HN 0.406 nan 8.250 nan 0.000 0.439 9 D N -0.128 120.205 120.400 -0.112 0.000 2.097 9 D HA -0.199 4.442 4.640 0.001 0.000 0.195 9 D C 1.817 178.139 176.300 0.036 0.000 0.989 9 D CA 1.079 55.081 54.000 0.003 0.000 0.827 9 D CB -0.222 40.648 40.800 0.117 0.000 0.966 9 D HN 0.266 nan 8.370 nan 0.000 0.456 10 F N 0.756 120.562 119.950 -0.239 0.000 2.095 10 F HA -0.198 4.331 4.527 0.002 0.000 0.298 10 F C 2.320 178.051 175.800 -0.116 0.000 1.104 10 F CA 1.957 59.844 58.000 -0.189 0.000 1.232 10 F CB -0.664 38.072 39.000 -0.440 0.000 0.987 10 F HN -0.061 nan 8.300 nan 0.000 0.475 11 T N 0.027 114.570 114.554 -0.019 0.000 2.708 11 T HA -0.174 4.177 4.350 0.001 0.000 0.266 11 T C 1.808 176.461 174.700 -0.078 0.000 1.037 11 T CA 1.482 63.555 62.100 -0.044 0.000 1.146 11 T CB -0.293 68.545 68.868 -0.050 0.000 0.865 11 T HN 0.212 nan 8.240 nan 0.000 0.435 12 E N 1.016 121.176 120.200 -0.068 0.000 2.085 12 E HA -0.053 4.298 4.350 0.001 0.000 0.194 12 E C 2.297 178.864 176.600 -0.055 0.000 0.994 12 E CA 0.790 57.160 56.400 -0.050 0.000 0.801 12 E CB -0.448 29.231 29.700 -0.035 0.000 0.743 12 E HN 0.470 nan 8.360 nan 0.000 0.453 13 L N 0.350 121.529 121.223 -0.074 0.000 2.042 13 L HA -0.201 4.140 4.340 0.001 0.000 0.210 13 L C 2.612 179.408 176.870 -0.122 0.000 1.076 13 L CA 0.899 55.686 54.840 -0.088 0.000 0.749 13 L CB -0.470 41.536 42.059 -0.088 0.000 0.893 13 L HN 0.143 nan 8.230 nan 0.000 0.432 14 L N -0.375 120.734 121.223 -0.190 0.000 2.046 14 L HA -0.238 4.103 4.340 0.001 0.000 0.208 14 L C 2.597 179.446 176.870 -0.035 0.000 1.077 14 L CA 1.509 56.271 54.840 -0.130 0.000 0.747 14 L CB -0.554 41.446 42.059 -0.098 0.000 0.896 14 L HN 0.273 nan 8.230 nan 0.000 0.432 15 K N -0.096 120.290 120.400 -0.024 0.000 2.147 15 K HA -0.183 4.137 4.320 0.001 0.000 0.205 15 K C 1.967 178.566 176.600 -0.001 0.000 1.049 15 K CA 1.143 57.433 56.287 0.004 0.000 0.936 15 K CB -0.055 32.443 32.500 -0.003 0.000 0.722 15 K HN 0.425 nan 8.250 nan 0.000 0.446 16 Q N -0.720 119.070 119.800 -0.018 0.000 2.451 16 Q HA 0.046 4.387 4.340 0.001 0.000 0.206 16 Q C 0.751 176.741 176.000 -0.017 0.000 0.947 16 Q CA 0.535 56.329 55.803 -0.014 0.000 0.937 16 Q CB 0.702 29.428 28.738 -0.019 0.000 1.025 16 Q HN 0.501 nan 8.270 nan 0.000 0.511 17 G N 1.755 110.539 108.800 -0.026 0.000 2.132 17 G HA2 -0.231 3.730 3.960 0.001 0.000 0.234 17 G HA3 -0.231 3.730 3.960 0.001 0.000 0.234 17 G C -0.222 174.651 174.900 -0.045 0.000 0.989 17 G CA 0.185 45.265 45.100 -0.033 0.000 0.676 17 G HN 0.340 nan 8.290 nan 0.000 0.522 18 D N 0.656 121.023 120.400 -0.054 0.000 2.767 18 D HA 0.259 4.899 4.640 0.001 0.000 0.241 18 D C 1.623 177.877 176.300 -0.077 0.000 1.187 18 D CA -0.434 53.535 54.000 -0.052 0.000 0.999 18 D CB -0.616 40.159 40.800 -0.041 0.000 1.042 18 D HN 0.358 nan 8.370 nan 0.000 0.510 19 N N 0.861 119.512 118.700 -0.081 0.000 2.142 19 N HA -0.157 4.583 4.740 0.001 0.000 0.186 19 N C 1.592 177.071 175.510 -0.052 0.000 1.023 19 N CA 1.072 54.063 53.050 -0.099 0.000 0.852 19 N CB 0.146 38.566 38.487 -0.111 0.000 0.998 19 N HN 0.377 nan 8.380 nan 0.000 0.424 20 A N 1.144 123.947 122.820 -0.028 0.000 1.902 20 A HA -0.027 4.294 4.320 0.001 0.000 0.217 20 A C 2.388 179.976 177.584 0.007 0.000 1.181 20 A CA 1.906 53.942 52.037 -0.002 0.000 0.623 20 A CB -1.099 17.902 19.000 0.000 0.000 0.818 20 A HN 0.374 nan 8.150 nan 0.000 0.443 21 G N -0.806 107.990 108.800 -0.008 0.000 2.403 21 G HA2 0.095 4.055 3.960 0.001 0.000 0.216 21 G HA3 0.095 4.055 3.960 0.001 0.000 0.216 21 G C 1.692 176.602 174.900 0.016 0.000 1.154 21 G CA 1.258 46.355 45.100 -0.005 0.000 0.784 21 G HN 0.747 nan 8.290 nan 0.000 0.538 22 A N 1.325 124.151 122.820 0.011 0.000 1.873 22 A HA 0.297 4.617 4.320 0.001 0.000 0.215 22 A C 2.831 180.568 177.584 0.255 0.000 1.186 22 A CA 2.170 54.260 52.037 0.088 0.000 0.616 22 A CB -0.883 17.957 19.000 -0.265 0.000 0.823 22 A HN 0.729 nan 8.150 nan 0.000 0.442 23 A N -0.431 122.493 122.820 0.173 0.000 1.873 23 A HA -0.239 4.081 4.320 0.001 0.000 0.218 23 A C 2.109 179.781 177.584 0.146 0.000 1.193 23 A CA 2.011 54.171 52.037 0.205 0.000 0.629 23 A CB -0.560 18.517 19.000 0.130 0.000 0.826 23 A HN 0.511 nan 8.150 nan 0.000 0.447 24 E N 0.050 120.295 120.200 0.076 0.000 2.106 24 E HA -0.201 4.149 4.350 0.001 0.000 0.192 24 E C 2.029 178.625 176.600 -0.005 0.000 0.984 24 E CA 1.579 58.000 56.400 0.035 0.000 0.806 24 E CB -0.199 29.509 29.700 0.013 0.000 0.750 24 E HN 0.672 nan 8.360 nan 0.000 0.458 25 K N -1.010 119.360 120.400 -0.050 0.000 2.025 25 K HA -0.142 4.178 4.320 0.001 0.000 0.207 25 K C 1.672 178.077 176.600 -0.324 0.000 1.049 25 K CA 1.359 57.497 56.287 -0.249 0.000 0.933 25 K CB -0.056 32.184 32.500 -0.433 0.000 0.714 25 K HN 0.097 nan 8.250 nan 0.000 0.438 26 Y N 0.246 120.630 120.300 0.140 0.000 2.498 26 Y HA 0.204 4.754 4.550 0.000 0.000 0.259 26 Y C 0.160 176.125 175.900 0.109 0.000 1.086 26 Y CA -0.616 57.564 58.100 0.133 0.000 1.287 26 Y CB 0.144 38.714 38.460 0.184 0.000 1.146 26 Y HN -0.049 nan 8.280 nan 0.000 0.523 27 N N 1.497 120.346 118.700 0.249 0.000 2.492 27 N HA 0.232 4.973 4.740 0.001 0.000 0.262 27 N C 0.056 175.639 175.510 0.121 0.000 1.202 27 N CA 0.178 53.336 53.050 0.180 0.000 0.926 27 N CB 0.751 39.335 38.487 0.162 0.000 1.078 27 N HN 0.197 nan 8.380 nan 0.000 0.454 28 A N 1.370 124.251 122.820 0.103 0.000 2.366 28 A HA 0.105 4.425 4.320 0.001 0.000 0.249 28 A C 0.833 178.456 177.584 0.065 0.000 1.084 28 A CA -0.383 51.700 52.037 0.077 0.000 0.794 28 A CB 0.288 19.330 19.000 0.070 0.000 1.034 28 A HN 0.633 nan 8.150 nan 0.000 0.491 29 D N 0.319 120.751 120.400 0.053 0.000 2.218 29 D HA -0.114 4.526 4.640 0.001 0.000 0.204 29 D C 0.410 176.739 176.300 0.049 0.000 0.976 29 D CA 1.863 55.890 54.000 0.046 0.000 0.853 29 D CB -0.021 40.801 40.800 0.037 0.000 0.939 29 D HN 0.723 nan 8.370 nan 0.000 0.481 30 D N -0.090 120.343 120.400 0.055 0.000 2.615 30 D HA 0.046 4.686 4.640 0.001 0.000 0.236 30 D C 0.690 177.034 176.300 0.073 0.000 1.233 30 D CA -0.569 53.472 54.000 0.068 0.000 0.829 30 D CB -0.748 40.092 40.800 0.067 0.000 1.024 30 D HN 0.181 nan 8.370 nan 0.000 0.490 31 I N 0.946 121.547 120.570 0.052 0.000 2.826 31 I HA 0.135 4.306 4.170 0.001 0.000 0.295 31 I C -0.194 175.895 176.117 -0.047 0.000 1.213 31 I CA -0.060 61.257 61.300 0.027 0.000 1.436 31 I CB 0.513 38.539 38.000 0.044 0.000 1.348 31 I HN 0.176 nan 8.210 nan 0.000 0.570 32 A N 6.222 128.976 122.820 -0.111 0.000 2.276 32 A HA 0.547 4.868 4.320 0.001 0.000 0.316 32 A C -0.381 176.962 177.584 -0.401 0.000 1.229 32 A CA -0.380 51.417 52.037 -0.399 0.000 0.851 32 A CB 1.134 19.984 19.000 -0.250 0.000 1.165 32 A HN 0.672 nan 8.150 nan 0.000 0.513 33 S N 1.772 117.132 115.700 -0.566 0.000 2.519 33 S HA 0.660 5.131 4.470 0.001 0.000 0.309 33 S C -1.626 172.670 174.600 -0.506 0.000 1.100 33 S CA -0.320 57.679 58.200 -0.335 0.000 1.059 33 S CB 0.251 63.390 63.200 -0.102 0.000 1.008 33 S HN 0.467 nan 8.310 nan 0.000 0.478 34 Y N 2.981 123.227 120.300 -0.090 0.000 2.464 34 Y HA 0.398 4.949 4.550 0.000 0.000 0.326 34 Y C 0.650 176.563 175.900 0.023 0.000 0.969 34 Y CA -0.868 57.184 58.100 -0.079 0.000 1.270 34 Y CB 0.843 39.210 38.460 -0.156 0.000 1.103 34 Y HN 0.529 nan 8.280 nan 0.000 0.491 35 E N 1.676 121.975 120.200 0.164 0.000 2.374 35 E HA 0.459 4.810 4.350 0.001 0.000 0.260 35 E C 0.079 176.735 176.600 0.094 0.000 1.101 35 E CA -0.238 56.255 56.400 0.156 0.000 0.907 35 E CB 1.394 31.117 29.700 0.039 0.000 1.014 35 E HN 0.709 nan 8.360 nan 0.000 0.427 39 G N 2.545 111.352 108.800 0.011 0.000 2.486 39 G HA2 0.474 4.435 3.960 0.001 0.000 0.220 39 G HA3 0.474 4.435 3.960 0.001 0.000 0.220 39 G C -2.306 172.587 174.900 -0.011 0.000 1.313 39 G CA 0.085 45.185 45.100 -0.000 0.000 1.187 39 G HN 0.804 nan 8.290 nan 0.000 0.599 43 V N 1.047 120.918 119.914 -0.073 0.000 2.531 43 V HA 0.764 4.885 4.120 0.001 0.000 0.301 43 V C -0.208 175.755 176.094 -0.218 0.000 1.034 43 V CA -0.188 61.998 62.300 -0.189 0.000 0.865 43 V CB 1.588 33.373 31.823 -0.064 0.000 0.995 43 V HN 0.438 nan 8.190 nan 0.000 0.424 44 S N 3.759 119.227 115.700 -0.386 0.000 2.557 44 S HA 0.628 5.098 4.470 0.001 0.000 0.291 44 S C -1.178 173.151 174.600 -0.450 0.000 1.116 44 S CA -0.588 57.452 58.200 -0.267 0.000 0.992 44 S CB 0.903 63.998 63.200 -0.174 0.000 1.028 44 S HN 0.808 nan 8.310 nan 0.000 0.484 45 H N 1.953 120.958 119.070 -0.110 0.000 2.547 45 H HA 0.604 5.160 4.556 0.001 0.000 0.342 45 H C 0.373 175.676 175.328 -0.042 0.000 1.048 45 H CA -0.020 55.980 56.048 -0.081 0.000 1.204 45 H CB 1.431 31.155 29.762 -0.063 0.000 1.493 45 H HN 1.126 nan 8.280 nan 0.000 0.511 46 G N 2.217 111.054 108.800 0.063 0.000 2.697 46 G HA2 -0.181 3.780 3.960 0.001 0.000 0.684 46 G HA3 -0.181 3.780 3.960 0.001 0.000 0.684 46 G C 0.421 175.342 174.900 0.035 0.000 1.274 46 G CA -0.279 44.852 45.100 0.052 0.000 0.806 46 G HN 0.617 nan 8.290 nan 0.000 0.644 47 K N 0.260 120.685 120.400 0.042 0.000 2.025 47 K HA -0.081 4.240 4.320 0.001 0.000 0.207 47 K C 2.164 178.790 176.600 0.043 0.000 1.049 47 K CA 2.024 58.340 56.287 0.047 0.000 0.933 47 K CB -0.071 32.460 32.500 0.051 0.000 0.714 47 K HN 0.449 nan 8.250 nan 0.000 0.438 48 E N 0.479 120.701 120.200 0.037 0.000 2.106 48 E HA -0.101 4.250 4.350 0.001 0.000 0.192 48 E C 1.617 178.237 176.600 0.035 0.000 0.984 48 E CA 1.402 57.822 56.400 0.035 0.000 0.806 48 E CB -0.214 29.503 29.700 0.030 0.000 0.750 48 E HN 0.395 nan 8.360 nan 0.000 0.458 49 A N 0.380 123.218 122.820 0.029 0.000 1.908 49 A HA -0.173 4.148 4.320 0.001 0.000 0.218 49 A C 2.158 179.756 177.584 0.024 0.000 1.181 49 A CA 1.595 53.646 52.037 0.022 0.000 0.627 49 A CB -0.752 18.256 19.000 0.014 0.000 0.818 49 A HN 0.383 nan 8.150 nan 0.000 0.445 50 L N -0.426 120.812 121.223 0.025 0.000 2.156 50 L HA -0.023 4.317 4.340 0.001 0.000 0.208 50 L C 2.414 179.313 176.870 0.049 0.000 1.095 50 L CA 1.978 56.836 54.840 0.030 0.000 0.770 50 L CB -0.593 41.489 42.059 0.037 0.000 0.914 50 L HN 0.475 nan 8.230 nan 0.000 0.439 51 R N -0.996 119.536 120.500 0.052 0.000 2.081 51 R HA -0.185 4.155 4.340 0.001 0.000 0.235 51 R C 2.190 178.534 176.300 0.073 0.000 1.131 51 R CA 1.743 57.877 56.100 0.058 0.000 0.960 51 R CB -0.108 30.222 30.300 0.049 0.000 0.856 51 R HN 0.516 nan 8.270 nan 0.000 0.436 52 Q N 0.159 120.002 119.800 0.072 0.000 2.050 52 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 52 Q C 2.114 178.204 176.000 0.150 0.000 0.980 52 Q CA 1.821 57.681 55.803 0.095 0.000 0.840 52 Q CB -0.098 28.679 28.738 0.066 0.000 0.898 52 Q HN 0.249 nan 8.270 nan 0.000 0.424 53 K N 0.363 120.836 120.400 0.122 0.000 2.026 53 K HA -0.147 4.174 4.320 0.001 0.000 0.208 53 K C 2.163 178.931 176.600 0.279 0.000 1.048 53 K CA 1.614 58.006 56.287 0.175 0.000 0.929 53 K CB 0.000 32.541 32.500 0.069 0.000 0.713 53 K HN 0.036 nan 8.250 nan 0.000 0.439 54 S N 0.864 116.662 115.700 0.164 0.000 2.383 54 S HA -0.211 4.259 4.470 0.001 0.000 0.229 54 S C 1.869 176.598 174.600 0.215 0.000 1.030 54 S CA 1.572 59.860 58.200 0.145 0.000 1.002 54 S CB -0.296 62.932 63.200 0.047 0.000 0.829 54 S HN 0.373 nan 8.310 nan 0.000 0.467 55 Q N 0.420 120.330 119.800 0.183 0.000 2.046 55 Q HA -0.121 4.219 4.340 0.001 0.000 0.200 55 Q C 1.730 177.832 176.000 0.170 0.000 0.975 55 Q CA 1.724 57.616 55.803 0.148 0.000 0.836 55 Q CB -0.578 28.230 28.738 0.117 0.000 0.896 55 Q HN 0.685 nan 8.270 nan 0.000 0.428 56 W N -0.538 120.820 121.300 0.096 0.000 2.335 56 W HA -0.239 4.421 4.660 0.001 0.000 0.311 56 W C 1.761 178.360 176.519 0.134 0.000 1.213 56 W CA 1.931 59.328 57.345 0.087 0.000 1.274 56 W CB -0.782 28.726 29.460 0.080 0.000 1.148 56 W HN 0.367 nan 8.180 nan 0.000 0.498 57 W N 1.197 122.605 121.300 0.181 0.000 2.355 57 W HA -0.265 4.396 4.660 0.001 0.000 0.309 57 W C 2.538 179.015 176.519 -0.069 0.000 1.206 57 W CA 2.395 59.772 57.345 0.054 0.000 1.284 57 W CB -0.641 28.898 29.460 0.131 0.000 1.145 57 W HN -0.125 nan 8.180 nan 0.000 0.502 58 Q N 0.295 120.247 119.800 0.253 0.000 2.096 58 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 58 Q C 1.874 177.771 176.000 -0.172 0.000 0.982 58 Q CA 2.031 57.881 55.803 0.078 0.000 0.850 58 Q CB -0.772 28.037 28.738 0.118 0.000 0.901 58 Q HN 0.562 nan 8.270 nan 0.000 0.422 59 E N 0.186 120.246 120.200 -0.233 0.000 2.338 59 E HA -0.058 4.293 4.350 0.001 0.000 0.197 59 E C 1.019 177.337 176.600 -0.470 0.000 1.007 59 E CA 0.245 56.464 56.400 -0.302 0.000 0.849 59 E CB 0.096 29.644 29.700 -0.254 0.000 0.774 59 E HN 0.323 nan 8.360 nan 0.000 0.506 60 N N 0.018 118.285 118.700 -0.721 0.000 2.203 60 N HA 0.056 4.797 4.740 0.001 0.000 0.207 60 N C -0.754 174.041 175.510 -1.191 0.000 1.130 60 N CA 0.234 52.711 53.050 -0.954 0.000 0.861 60 N CB 0.611 38.236 38.487 -1.438 0.000 1.005 60 N HN 0.144 nan 8.380 nan 0.000 0.507 61 H N -0.400 118.227 119.070 -0.738 0.000 2.974 61 H HA 0.206 4.763 4.556 0.001 0.000 0.366 61 H C -1.096 173.938 175.328 -0.490 0.000 1.155 61 H CA -0.631 54.987 56.048 -0.717 0.000 1.186 61 H CB 1.914 30.885 29.762 -1.318 0.000 1.799 61 H HN -0.069 nan 8.280 nan 0.000 0.541 62 E N 2.916 122.957 120.200 -0.264 0.000 2.092 62 E HA 0.356 4.706 4.350 0.001 0.000 0.271 62 E C -1.030 175.332 176.600 -0.396 0.000 0.919 62 E CA -0.700 55.531 56.400 -0.282 0.000 0.760 62 E CB 0.945 30.493 29.700 -0.253 0.000 1.106 62 E HN 0.329 nan 8.360 nan 0.000 0.408 63 V N 6.184 125.958 119.914 -0.234 0.000 2.408 63 V HA 0.073 4.194 4.120 0.001 0.000 0.267 63 V C 0.951 176.943 176.094 -0.169 0.000 1.047 63 V CA -0.379 61.851 62.300 -0.117 0.000 0.937 63 V CB 0.840 32.688 31.823 0.042 0.000 0.999 63 V HN 0.765 nan 8.190 nan 0.000 0.472 64 H N 3.517 122.662 119.070 0.126 0.000 2.544 64 H HA 0.340 4.897 4.556 0.001 0.000 0.269 64 H C 1.084 176.470 175.328 0.097 0.000 0.970 64 H CA 0.991 57.095 56.048 0.092 0.000 1.219 64 H CB 0.977 30.789 29.762 0.083 0.000 1.421 64 H HN 0.813 nan 8.280 nan 0.000 0.555 65 G N -1.428 107.505 108.800 0.222 0.000 2.359 65 G HA2 0.387 4.347 3.960 0.001 0.000 0.293 65 G HA3 0.387 4.347 3.960 0.001 0.000 0.293 65 G C -0.644 174.390 174.900 0.223 0.000 1.300 65 G CA -0.077 45.129 45.100 0.177 0.000 0.888 65 G HN 0.607 nan 8.290 nan 0.000 0.541 66 G N -1.581 107.334 108.800 0.192 0.000 2.345 66 G HA2 0.773 4.733 3.960 0.001 0.000 0.285 66 G HA3 0.773 4.733 3.960 0.001 0.000 0.285 66 G C -0.440 174.576 174.900 0.192 0.000 1.297 66 G CA 0.900 46.140 45.100 0.234 0.000 0.875 66 G HN 2.506 nan 8.290 nan 0.000 0.506 67 S N -2.015 113.820 115.700 0.225 0.000 2.607 67 S HA 0.827 5.298 4.470 0.001 0.000 0.273 67 S C -1.427 173.295 174.600 0.204 0.000 1.148 67 S CA -0.615 57.689 58.200 0.172 0.000 0.833 67 S CB 2.008 65.284 63.200 0.128 0.000 1.130 67 S HN 1.561 nan 8.310 nan 0.000 0.470 68 V N 1.314 121.303 119.914 0.127 0.000 2.531 68 V HA 0.584 4.704 4.120 0.001 0.000 0.301 68 V C -0.743 175.354 176.094 0.005 0.000 1.034 68 V CA -0.457 61.872 62.300 0.047 0.000 0.865 68 V CB 1.541 33.404 31.823 0.066 0.000 0.995 68 V HN 0.980 nan 8.190 nan 0.000 0.424 69 E N 2.361 122.551 120.200 -0.017 0.000 2.222 69 E HA 0.793 5.143 4.350 0.001 0.000 0.267 69 E C 0.169 176.810 176.600 0.069 0.000 0.884 69 E CA -0.171 56.255 56.400 0.042 0.000 0.764 69 E CB 2.516 32.290 29.700 0.123 0.000 1.169 69 E HN 1.036 nan 8.360 nan 0.000 0.413 70 G N 2.712 111.451 108.800 -0.100 0.000 2.302 70 G HA2 -0.021 3.939 3.960 0.001 0.000 0.276 70 G HA3 -0.021 3.939 3.960 0.001 0.000 0.276 70 G C -2.949 171.796 174.900 -0.258 0.000 1.316 70 G CA -1.026 43.879 45.100 -0.324 0.000 0.988 70 G HN 0.413 nan 8.290 nan 0.000 0.479 71 P HA 0.543 nan 4.420 nan 0.000 0.281 71 P C -1.572 175.577 177.300 -0.252 0.000 1.249 71 P CA -0.187 62.852 63.100 -0.102 0.000 0.810 71 P CB 0.740 32.360 31.700 -0.134 0.000 1.008 72 Y N 0.207 120.564 120.300 0.095 0.000 2.334 72 Y HA 0.369 4.919 4.550 0.000 0.000 0.336 72 Y C 0.437 176.394 175.900 0.095 0.000 0.960 72 Y CA -0.754 57.382 58.100 0.059 0.000 1.164 72 Y CB 1.676 40.157 38.460 0.034 0.000 1.155 72 Y HN 0.022 nan 8.280 nan 0.000 0.478 73 V N 3.750 123.763 119.914 0.165 0.000 2.630 73 V HA 0.465 4.585 4.120 0.001 0.000 0.305 73 V C -0.504 175.650 176.094 0.099 0.000 1.046 73 V CA -0.916 61.468 62.300 0.141 0.000 0.934 73 V CB 1.887 33.752 31.823 0.069 0.000 1.003 73 V HN 0.801 nan 8.190 nan 0.000 0.451 74 N N 2.261 121.012 118.700 0.084 0.000 2.572 74 N HA 0.425 5.166 4.740 0.001 0.000 0.287 74 N C 0.117 175.651 175.510 0.039 0.000 1.136 74 N CA 0.729 53.807 53.050 0.048 0.000 0.900 74 N CB 2.019 40.524 38.487 0.030 0.000 1.484 74 N HN 1.000 nan 8.380 nan 0.000 0.526 75 G N 4.024 112.843 108.800 0.031 0.000 2.591 75 G HA2 -0.349 3.611 3.960 0.001 0.000 0.298 75 G HA3 -0.349 3.611 3.960 0.001 0.000 0.298 75 G C 0.240 175.161 174.900 0.036 0.000 1.195 75 G CA 0.831 45.946 45.100 0.025 0.000 0.989 75 G HN 0.744 nan 8.290 nan 0.000 0.551 76 D N 1.595 122.013 120.400 0.031 0.000 2.319 76 D HA 0.206 4.846 4.640 0.001 0.000 0.230 76 D C 0.876 177.205 176.300 0.049 0.000 1.094 76 D CA 0.734 54.758 54.000 0.039 0.000 0.856 76 D CB 0.098 40.912 40.800 0.024 0.000 0.915 76 D HN 0.725 nan 8.370 nan 0.000 0.517 77 Q N -0.311 119.522 119.800 0.055 0.000 2.433 77 Q HA 0.592 4.932 4.340 0.001 0.000 0.279 77 Q C -1.060 175.025 176.000 0.142 0.000 1.105 77 Q CA -1.154 54.670 55.803 0.035 0.000 0.815 77 Q CB 2.435 31.154 28.738 -0.033 0.000 1.403 77 Q HN 0.238 nan 8.270 nan 0.000 0.435 78 F N -1.354 118.622 119.950 0.042 0.000 2.601 78 F HA 0.937 5.464 4.527 0.000 0.000 0.309 78 F C -1.421 174.480 175.800 0.169 0.000 1.089 78 F CA -1.156 56.889 58.000 0.074 0.000 0.940 78 F CB 1.230 40.240 39.000 0.016 0.000 1.273 78 F HN 0.552 nan 8.300 nan 0.000 0.450 79 A N 3.410 126.414 122.820 0.307 0.000 2.356 79 A HA 0.928 5.249 4.320 0.001 0.000 0.323 79 A C -1.596 176.235 177.584 0.411 0.000 1.119 79 A CA -0.931 51.246 52.037 0.234 0.000 0.790 79 A CB 1.526 20.572 19.000 0.075 0.000 1.273 79 A HN 0.901 nan 8.150 nan 0.000 0.452 80 L N 0.600 122.008 121.223 0.307 0.000 2.371 80 L HA 0.640 4.981 4.340 0.001 0.000 0.262 80 L C -0.051 176.764 176.870 -0.092 0.000 1.006 80 L CA -0.651 54.267 54.840 0.129 0.000 0.818 80 L CB 2.388 44.426 42.059 -0.035 0.000 1.354 80 L HN 0.851 nan 8.230 nan 0.000 0.415 81 R N 1.362 121.777 120.500 -0.142 0.000 2.387 81 R HA 0.615 4.956 4.340 0.001 0.000 0.314 81 R C -1.752 174.443 176.300 -0.174 0.000 0.958 81 R CA -0.411 55.638 56.100 -0.084 0.000 0.846 81 R CB 1.002 31.316 30.300 0.023 0.000 1.147 81 R HN 0.330 nan 8.270 nan 0.000 0.447 82 F N 2.896 123.004 119.950 0.263 0.000 2.469 82 F HA 0.447 4.974 4.527 0.000 0.000 0.332 82 F C 0.175 176.135 175.800 0.266 0.000 1.103 82 F CA -0.658 57.526 58.000 0.307 0.000 0.979 82 F CB 1.866 41.111 39.000 0.409 0.000 1.137 82 F HN 0.231 nan 8.300 nan 0.000 0.463 83 K N 5.042 125.703 120.400 0.435 0.000 2.613 83 K HA 0.505 4.825 4.320 0.001 0.000 0.248 83 K C -1.883 174.903 176.600 0.311 0.000 0.959 83 K CA -0.461 55.967 56.287 0.234 0.000 0.855 83 K CB 1.075 33.665 32.500 0.150 0.000 1.143 83 K HN 0.582 nan 8.250 nan 0.000 0.437 84 F N -0.139 119.914 119.950 0.170 0.000 2.588 84 F HA 0.546 5.074 4.527 0.001 0.000 0.310 84 F C -0.792 175.103 175.800 0.158 0.000 1.082 84 F CA -1.191 56.901 58.000 0.153 0.000 0.929 84 F CB 1.263 40.348 39.000 0.141 0.000 1.254 84 F HN 0.166 nan 8.300 nan 0.000 0.455 85 D N 1.682 122.282 120.400 0.333 0.000 2.198 85 D HA 0.585 5.226 4.640 0.001 0.000 0.245 85 D C -1.138 175.402 176.300 0.399 0.000 1.079 85 D CA -0.124 54.049 54.000 0.288 0.000 0.854 85 D CB 2.092 43.052 40.800 0.266 0.000 1.148 85 D HN 0.664 nan 8.370 nan 0.000 0.456 86 V N 1.642 121.768 119.914 0.353 0.000 3.012 86 V HA 0.561 4.682 4.120 0.001 0.000 0.307 86 V C -1.230 174.993 176.094 0.214 0.000 1.166 86 V CA -0.400 62.047 62.300 0.244 0.000 0.974 86 V CB 2.516 34.562 31.823 0.371 0.000 1.040 86 V HN 0.545 nan 8.190 nan 0.000 0.428 87 T N 7.532 122.143 114.554 0.094 0.000 2.842 87 T HA 0.503 4.853 4.350 0.001 0.000 0.308 87 T C -2.886 171.788 174.700 -0.043 0.000 1.041 87 T CA -1.060 61.103 62.100 0.104 0.000 0.964 87 T CB 1.442 70.424 68.868 0.190 0.000 0.972 87 T HN 0.564 nan 8.240 nan 0.000 0.460 88 P HA 0.242 nan 4.420 nan 0.000 0.271 88 P C 0.774 177.900 177.300 -0.290 0.000 1.216 88 P CA -0.437 62.486 63.100 -0.295 0.000 0.771 88 P CB 0.842 32.461 31.700 -0.135 0.000 0.864 89 K N 2.561 122.705 120.400 -0.426 0.000 2.152 89 K HA -0.178 4.143 4.320 0.001 0.000 0.206 89 K C 1.889 178.374 176.600 -0.192 0.000 1.048 89 K CA 1.716 57.836 56.287 -0.278 0.000 0.933 89 K CB -0.475 31.835 32.500 -0.316 0.000 0.721 89 K HN 0.472 nan 8.250 nan 0.000 0.447 90 A N 1.203 123.901 122.820 -0.203 0.000 1.908 90 A HA -0.204 4.117 4.320 0.001 0.000 0.218 90 A C 2.280 179.827 177.584 -0.063 0.000 1.181 90 A CA 2.494 54.469 52.037 -0.104 0.000 0.627 90 A CB -0.802 18.157 19.000 -0.068 0.000 0.818 90 A HN 0.507 nan 8.150 nan 0.000 0.445 91 T N -5.756 108.762 114.554 -0.059 0.000 3.034 91 T HA 0.410 4.761 4.350 0.001 0.000 0.248 91 T C 1.602 176.287 174.700 -0.025 0.000 1.040 91 T CA 1.140 63.224 62.100 -0.026 0.000 1.107 91 T CB 0.029 68.895 68.868 -0.004 0.000 0.932 91 T HN 1.770 nan 8.240 nan 0.000 0.474 92 G N 0.937 109.715 108.800 -0.037 0.000 2.184 92 G HA2 -0.067 3.893 3.960 0.001 0.000 0.264 92 G HA3 -0.067 3.893 3.960 0.001 0.000 0.264 92 G C 0.047 174.950 174.900 0.005 0.000 0.975 92 G CA 0.623 45.710 45.100 -0.022 0.000 0.642 92 G HN 1.205 nan 8.290 nan 0.000 0.536 93 E N 0.150 120.359 120.200 0.015 0.000 2.133 93 E HA 0.738 5.089 4.350 0.001 0.000 0.274 93 E C 0.173 176.806 176.600 0.055 0.000 0.930 93 E CA -0.164 56.253 56.400 0.029 0.000 0.770 93 E CB 0.702 30.417 29.700 0.024 0.000 1.104 93 E HN 0.792 nan 8.360 nan 0.000 0.403 94 R N 1.389 121.927 120.500 0.064 0.000 2.442 94 R HA 0.423 4.763 4.340 0.001 0.000 0.291 94 R C -0.053 176.296 176.300 0.082 0.000 1.069 94 R CA 0.195 56.356 56.100 0.102 0.000 1.022 94 R CB 0.292 30.622 30.300 0.049 0.000 0.976 94 R HN 0.620 nan 8.270 nan 0.000 0.443 95 V N 0.189 120.167 119.914 0.108 0.000 3.078 95 V HA 0.596 4.717 4.120 0.001 0.000 0.311 95 V C -0.338 175.797 176.094 0.070 0.000 1.138 95 V CA -0.919 61.428 62.300 0.078 0.000 1.007 95 V CB 2.019 33.886 31.823 0.073 0.000 1.045 95 V HN 0.771 nan 8.190 nan 0.000 0.432 99 E N 0.652 121.032 120.200 0.299 0.000 2.446 99 E HA 0.682 5.033 4.350 0.001 0.000 0.276 99 E C -1.041 175.814 176.600 0.425 0.000 0.969 99 E CA -1.190 55.447 56.400 0.395 0.000 0.800 99 E CB 2.517 32.507 29.700 0.483 0.000 1.341 99 E HN 0.073 nan 8.360 nan 0.000 0.460 100 V N 0.795 120.956 119.914 0.412 0.000 2.540 100 V HA 0.634 4.755 4.120 0.001 0.000 0.302 100 V C -0.021 176.356 176.094 0.472 0.000 1.035 100 V CA -0.569 61.926 62.300 0.324 0.000 0.873 100 V CB 1.794 33.657 31.823 0.066 0.000 0.992 100 V HN 0.750 nan 8.190 nan 0.000 0.428 101 G N 3.544 112.627 108.800 0.472 0.000 2.379 101 G HA2 0.636 4.596 3.960 0.001 0.000 0.327 101 G HA3 0.636 4.596 3.960 0.001 0.000 0.327 101 G C -1.507 173.275 174.900 -0.197 0.000 1.145 101 G CA -0.465 44.723 45.100 0.145 0.000 0.905 101 G HN 0.547 nan 8.290 nan 0.000 0.466 102 L N 2.113 123.034 121.223 -0.504 0.000 2.325 102 L HA 0.676 5.017 4.340 0.001 0.000 0.281 102 L C -1.559 174.868 176.870 -0.738 0.000 1.004 102 L CA -1.107 53.481 54.840 -0.419 0.000 0.823 102 L CB 1.082 43.050 42.059 -0.152 0.000 1.236 102 L HN 0.501 nan 8.230 nan 0.000 0.415 103 Y N 2.628 122.589 120.300 -0.565 0.000 2.341 103 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 103 Y C 0.293 175.886 175.900 -0.512 0.000 0.965 103 Y CA -0.701 56.987 58.100 -0.687 0.000 1.108 103 Y CB 2.115 39.766 38.460 -1.349 0.000 1.180 103 Y HN 0.487 nan 8.280 nan 0.000 0.458 104 T N 3.775 118.231 114.554 -0.163 0.000 2.795 104 T HA 0.565 4.915 4.350 0.001 0.000 0.282 104 T C -0.556 174.130 174.700 -0.024 0.000 0.980 104 T CA -0.622 61.433 62.100 -0.076 0.000 1.012 104 T CB 0.961 69.799 68.868 -0.050 0.000 0.936 104 T HN 0.293 nan 8.240 nan 0.000 0.457 105 V N 3.748 123.671 119.914 0.014 0.000 2.495 105 V HA 0.625 4.746 4.120 0.001 0.000 0.298 105 V C -0.122 175.997 176.094 0.041 0.000 1.031 105 V CA -0.796 61.531 62.300 0.044 0.000 0.871 105 V CB 1.812 33.679 31.823 0.074 0.000 0.988 105 V HN 0.776 nan 8.190 nan 0.000 0.432 106 K N 3.650 124.078 120.400 0.047 0.000 2.535 106 K HA 0.408 4.729 4.320 0.001 0.000 0.250 106 K C -0.191 176.439 176.600 0.050 0.000 0.948 106 K CA -0.570 55.742 56.287 0.042 0.000 0.796 106 K CB 0.936 33.457 32.500 0.036 0.000 1.216 106 K HN 0.644 nan 8.250 nan 0.000 0.432 107 N N 2.843 121.570 118.700 0.045 0.000 2.727 107 N HA -0.209 4.531 4.740 0.001 0.000 0.249 107 N C 0.470 176.018 175.510 0.064 0.000 1.048 107 N CA 1.617 54.696 53.050 0.047 0.000 0.714 107 N CB -1.364 37.147 38.487 0.041 0.000 0.959 107 N HN 1.119 nan 8.380 nan 0.000 0.544 108 G N -1.913 106.933 108.800 0.077 0.000 2.184 108 G HA2 -0.346 3.615 3.960 0.001 0.000 0.264 108 G HA3 -0.346 3.615 3.960 0.001 0.000 0.264 108 G C -0.063 174.940 174.900 0.172 0.000 0.975 108 G CA 0.937 46.107 45.100 0.116 0.000 0.642 108 G HN 0.439 nan 8.290 nan 0.000 0.536 109 K N -0.177 120.303 120.400 0.133 0.000 2.375 109 K HA 0.568 4.888 4.320 0.001 0.000 0.249 109 K C 0.180 176.847 176.600 0.112 0.000 0.942 109 K CA -1.014 55.365 56.287 0.153 0.000 0.806 109 K CB 1.983 34.550 32.500 0.112 0.000 1.227 109 K HN 0.167 nan 8.250 nan 0.000 0.430 110 I N 1.864 122.506 120.570 0.119 0.000 2.421 110 I HA -0.044 4.126 4.170 0.001 0.000 0.291 110 I C 1.553 177.712 176.117 0.069 0.000 1.089 110 I CA 0.318 61.658 61.300 0.066 0.000 1.354 110 I CB 0.727 38.757 38.000 0.049 0.000 1.413 110 I HN 0.619 nan 8.210 nan 0.000 0.513 111 T N 4.877 119.458 114.554 0.045 0.000 3.051 111 T HA 0.077 4.427 4.350 0.001 0.000 0.255 111 T C 0.466 175.187 174.700 0.035 0.000 1.085 111 T CA 0.654 62.781 62.100 0.046 0.000 1.109 111 T CB 0.126 69.020 68.868 0.043 0.000 0.921 111 T HN 0.672 nan 8.240 nan 0.000 0.488 112 E N 0.897 121.103 120.200 0.010 0.000 2.352 112 E HA 0.322 4.673 4.350 0.001 0.000 0.280 112 E C -1.772 174.766 176.600 -0.103 0.000 0.930 112 E CA -0.653 55.742 56.400 -0.009 0.000 0.765 112 E CB 1.680 31.400 29.700 0.033 0.000 1.219 112 E HN 0.497 nan 8.360 nan 0.000 0.434 113 E N 3.813 123.910 120.200 -0.173 0.000 2.234 113 E HA 0.564 4.914 4.350 0.001 0.000 0.266 113 E C -0.914 175.357 176.600 -0.547 0.000 0.877 113 E CA -1.018 55.075 56.400 -0.512 0.000 0.758 113 E CB 2.611 32.078 29.700 -0.389 0.000 1.170 113 E HN 0.290 nan 8.360 nan 0.000 0.415 114 R N 3.358 123.370 120.500 -0.814 0.000 2.532 114 R HA 0.445 4.785 4.340 0.001 0.000 0.297 114 R C -1.743 174.096 176.300 -0.768 0.000 0.984 114 R CA -0.607 55.160 56.100 -0.554 0.000 0.884 114 R CB 1.109 31.232 30.300 -0.296 0.000 1.182 114 R HN 0.500 nan 8.270 nan 0.000 0.442 115 F N 3.685 123.555 119.950 -0.134 0.000 2.469 115 F HA 0.454 4.982 4.527 0.002 0.000 0.332 115 F C -0.740 175.008 175.800 -0.085 0.000 1.103 115 F CA -0.666 57.335 58.000 0.002 0.000 0.979 115 F CB 1.322 40.329 39.000 0.013 0.000 1.137 115 F HN 0.355 nan 8.300 nan 0.000 0.463 116 Y N 2.578 123.020 120.300 0.236 0.000 2.364 116 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 116 Y C -0.550 175.504 175.900 0.255 0.000 0.975 116 Y CA -1.206 56.999 58.100 0.176 0.000 1.089 116 Y CB 1.487 39.993 38.460 0.077 0.000 1.192 116 Y HN 0.609 nan 8.280 nan 0.000 0.454 117 Y N 0.000 120.416 120.300 0.193 0.000 2.660 117 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 117 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 117 Y CB 0.000 38.519 38.460 0.099 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758