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 3lfk_1_B DATA FIRST_RESID 5 DATA SEQUENCE AESKVLVKGT PFNKPVIKGK LENNYDMSQD EVSLLLFLKT HGGKIPLYRI DATA SEQUENCE KNETGLKDPE SVLKNLMDYG FALEDKERLG EKIVLTSEGE FVAQAIRVRD DATA SEQUENCE EELRLKEMKQ KK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.626 177.584 0.070 0.000 1.274 5 A CA 0.000 52.077 52.037 0.067 0.000 0.836 5 A CB 0.000 19.043 19.000 0.072 0.000 0.831 6 E N 0.801 121.058 120.200 0.095 0.000 2.319 6 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 6 E C 0.324 176.961 176.600 0.062 0.000 1.050 6 E CA -0.383 56.047 56.400 0.051 0.000 0.878 6 E CB 1.478 31.193 29.700 0.025 0.000 1.066 6 E HN 0.647 nan 8.360 nan 0.000 0.406 7 S N 0.863 116.568 115.700 0.009 0.000 2.568 7 S HA -0.009 4.460 4.470 -0.000 0.000 0.282 7 S C 0.560 175.117 174.600 -0.073 0.000 1.338 7 S CA 0.074 58.255 58.200 -0.032 0.000 1.045 7 S CB 0.413 63.592 63.200 -0.035 0.000 0.873 7 S HN 0.430 nan 8.310 nan 0.000 0.516 8 K N 2.492 122.790 120.400 -0.170 0.000 2.358 8 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 8 K C -0.632 175.945 176.600 -0.038 0.000 1.030 8 K CA -0.017 56.177 56.287 -0.155 0.000 1.097 8 K CB 0.698 33.014 32.500 -0.307 0.000 0.862 8 K HN 0.410 nan 8.250 nan 0.000 0.534 9 V N 2.959 122.854 119.914 -0.032 0.000 2.322 9 V HA 0.093 4.213 4.120 -0.000 0.000 0.258 9 V C 1.217 177.311 176.094 -0.000 0.000 1.074 9 V CA 0.022 62.331 62.300 0.017 0.000 0.909 9 V CB 0.561 32.400 31.823 0.027 0.000 1.090 9 V HN 0.259 nan 8.190 nan 0.000 0.486 10 L N 4.471 125.696 121.223 0.002 0.000 2.131 10 L HA 0.125 4.465 4.340 -0.000 0.000 0.206 10 L C 0.374 177.240 176.870 -0.007 0.000 1.087 10 L CA 1.014 55.854 54.840 0.000 0.000 0.767 10 L CB 0.140 42.205 42.059 0.009 0.000 0.917 10 L HN 0.415 nan 8.230 nan 0.000 0.441 11 V N 0.218 120.121 119.914 -0.019 0.000 2.569 11 V HA 0.222 4.342 4.120 -0.000 0.000 0.301 11 V C -0.260 175.808 176.094 -0.044 0.000 1.044 11 V CA -1.133 61.150 62.300 -0.028 0.000 0.874 11 V CB 1.807 33.610 31.823 -0.034 0.000 1.002 11 V HN 0.079 nan 8.190 nan 0.000 0.424 12 K N 2.320 122.704 120.400 -0.027 0.000 2.355 12 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 12 K C 0.697 177.266 176.600 -0.051 0.000 1.003 12 K CA 0.089 56.359 56.287 -0.028 0.000 0.957 12 K CB 0.835 33.332 32.500 -0.005 0.000 0.939 12 K HN 0.902 nan 8.250 nan 0.000 0.482 13 G N 1.420 110.177 108.800 -0.071 0.000 2.339 13 G HA2 0.286 4.246 3.960 -0.000 0.000 0.287 13 G HA3 0.286 4.246 3.960 -0.000 0.000 0.287 13 G C -0.200 174.674 174.900 -0.045 0.000 1.163 13 G CA -0.279 44.764 45.100 -0.095 0.000 0.872 13 G HN 0.579 nan 8.290 nan 0.000 0.464 14 T N 0.136 114.673 114.554 -0.029 0.000 2.916 14 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 14 T C -2.048 172.573 174.700 -0.130 0.000 1.064 14 T CA -1.761 60.333 62.100 -0.010 0.000 1.011 14 T CB 2.441 71.393 68.868 0.141 0.000 1.152 14 T HN 0.074 nan 8.240 nan 0.000 0.510 15 P HA 0.009 nan 4.420 nan 0.000 0.221 15 P C 0.302 177.159 177.300 -0.737 0.000 1.141 15 P CA 1.064 63.779 63.100 -0.642 0.000 0.794 15 P CB -0.221 30.904 31.700 -0.957 0.000 0.764 16 F N -1.799 118.144 119.950 -0.013 0.000 2.704 16 F HA 0.217 4.743 4.527 -0.000 0.000 0.304 16 F C 1.148 176.938 175.800 -0.018 0.000 1.094 16 F CA -0.416 57.577 58.000 -0.012 0.000 1.275 16 F CB -0.109 38.885 39.000 -0.010 0.000 1.073 16 F HN -0.046 nan 8.300 nan 0.000 0.586 17 N N -0.314 118.439 118.700 0.089 0.000 2.708 17 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 17 N C -1.419 174.062 175.510 -0.049 0.000 1.373 17 N CA -0.811 52.259 53.050 0.033 0.000 0.843 17 N CB 1.764 40.278 38.487 0.044 0.000 1.503 17 N HN -0.062 nan 8.380 nan 0.000 0.504 18 K N 0.609 120.959 120.400 -0.084 0.000 2.174 18 K HA 0.394 4.714 4.320 -0.000 0.000 0.275 18 K C -2.089 174.323 176.600 -0.312 0.000 1.015 18 K CA -1.442 54.711 56.287 -0.223 0.000 0.933 18 K CB 1.067 33.467 32.500 -0.168 0.000 1.025 18 K HN 0.459 nan 8.250 nan 0.000 0.463 19 P HA 0.077 nan 4.420 nan 0.000 0.274 19 P C -0.791 176.295 177.300 -0.357 0.000 1.246 19 P CA -0.381 62.478 63.100 -0.402 0.000 0.795 19 P CB 0.791 32.224 31.700 -0.445 0.000 1.006 20 V N 2.839 122.654 119.914 -0.164 0.000 2.409 20 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 20 V C 0.331 176.413 176.094 -0.019 0.000 1.020 20 V CA -0.646 61.615 62.300 -0.064 0.000 0.848 20 V CB 1.332 33.142 31.823 -0.022 0.000 0.990 20 V HN 0.358 nan 8.190 nan 0.000 0.430 21 I N 3.653 124.245 120.570 0.036 0.000 2.460 21 I HA 0.440 4.610 4.170 -0.000 0.000 0.298 21 I C 0.243 176.433 176.117 0.123 0.000 0.989 21 I CA -0.876 60.453 61.300 0.049 0.000 1.173 21 I CB 1.637 39.566 38.000 -0.118 0.000 1.338 21 I HN 0.618 nan 8.210 nan 0.000 0.456 22 K N 3.659 124.116 120.400 0.094 0.000 2.368 22 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 22 K C 0.274 176.979 176.600 0.175 0.000 1.035 22 K CA 0.431 56.775 56.287 0.094 0.000 0.973 22 K CB 0.485 33.002 32.500 0.028 0.000 0.957 22 K HN 0.946 nan 8.250 nan 0.000 0.474 23 G N 2.690 111.586 108.800 0.160 0.000 2.655 23 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.680 23 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.680 23 G C -1.450 173.554 174.900 0.172 0.000 1.302 23 G CA -0.868 44.327 45.100 0.158 0.000 0.872 23 G HN 0.563 nan 8.290 nan 0.000 0.540 24 K N -0.066 120.327 120.400 -0.013 0.000 2.221 24 K HA 0.522 4.841 4.320 -0.000 0.000 0.258 24 K C 1.237 177.492 176.600 -0.576 0.000 0.944 24 K CA -0.869 55.318 56.287 -0.167 0.000 0.823 24 K CB 2.266 34.703 32.500 -0.103 0.000 1.113 24 K HN 0.448 nan 8.250 nan 0.000 0.431 25 L N 3.695 124.470 121.223 -0.746 0.000 2.043 25 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 25 L C 2.066 178.655 176.870 -0.469 0.000 1.075 25 L CA 2.055 56.340 54.840 -0.925 0.000 0.752 25 L CB -0.505 41.312 42.059 -0.402 0.000 0.891 25 L HN 0.828 nan 8.230 nan 0.000 0.432 26 E N -1.351 118.684 120.200 -0.274 0.000 2.333 26 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 26 E C 0.987 177.499 176.600 -0.147 0.000 1.007 26 E CA 1.682 57.983 56.400 -0.165 0.000 0.845 26 E CB -0.649 28.987 29.700 -0.106 0.000 0.766 26 E HN 0.741 nan 8.360 nan 0.000 0.507 27 N N 0.511 119.101 118.700 -0.182 0.000 2.273 27 N HA 0.100 4.840 4.740 -0.000 0.000 0.231 27 N C -0.622 174.821 175.510 -0.112 0.000 1.134 27 N CA -0.186 52.795 53.050 -0.115 0.000 0.856 27 N CB 0.502 38.940 38.487 -0.081 0.000 1.068 27 N HN 0.026 nan 8.380 nan 0.000 0.510 28 N N 0.774 119.366 118.700 -0.181 0.000 2.714 28 N HA -0.237 4.502 4.740 -0.000 0.000 0.250 28 N C -0.927 174.617 175.510 0.058 0.000 1.117 28 N CA 0.857 53.862 53.050 -0.075 0.000 0.719 28 N CB -1.465 37.036 38.487 0.023 0.000 1.081 28 N HN 0.436 nan 8.380 nan 0.000 0.557 29 Y N -1.478 118.830 120.300 0.014 0.000 3.721 29 Y HA -0.337 4.213 4.550 -0.000 0.000 0.218 29 Y C 0.628 176.510 175.900 -0.030 0.000 1.188 29 Y CA 0.932 59.042 58.100 0.016 0.000 1.607 29 Y CB -2.073 36.431 38.460 0.074 0.000 1.496 29 Y HN 0.322 nan 8.280 nan 0.000 0.626 30 D N -3.464 116.970 120.400 0.057 0.000 3.079 30 D HA -0.250 4.390 4.640 -0.000 0.000 0.214 30 D C 0.378 176.692 176.300 0.023 0.000 1.145 30 D CA 1.385 55.397 54.000 0.020 0.000 0.958 30 D CB -1.241 39.557 40.800 -0.004 0.000 1.117 30 D HN 0.529 nan 8.370 nan 0.000 0.416 31 M N 0.531 120.172 119.600 0.068 0.000 2.228 31 M HA 0.157 4.637 4.480 -0.000 0.000 0.326 31 M C 1.324 177.700 176.300 0.127 0.000 1.122 31 M CA -0.087 55.291 55.300 0.130 0.000 1.161 31 M CB 1.108 33.846 32.600 0.229 0.000 1.437 31 M HN 0.065 nan 8.290 nan 0.000 0.465 32 S N 0.986 116.777 115.700 0.152 0.000 2.624 32 S HA 0.106 4.576 4.470 -0.000 0.000 0.263 32 S C 0.793 175.449 174.600 0.093 0.000 1.287 32 S CA -0.690 57.572 58.200 0.104 0.000 0.990 32 S CB 0.973 64.231 63.200 0.097 0.000 0.950 32 S HN 0.692 nan 8.310 nan 0.000 0.561 33 Q N 0.729 120.567 119.800 0.064 0.000 2.124 33 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 33 Q C 1.409 177.445 176.000 0.059 0.000 0.977 33 Q CA 1.740 57.576 55.803 0.055 0.000 0.850 33 Q CB -0.674 28.086 28.738 0.037 0.000 0.901 33 Q HN 0.759 nan 8.270 nan 0.000 0.429 34 D N 0.630 121.061 120.400 0.053 0.000 2.144 34 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 34 D C 1.756 178.092 176.300 0.061 0.000 0.978 34 D CA 0.803 54.827 54.000 0.041 0.000 0.833 34 D CB 0.014 40.828 40.800 0.022 0.000 0.961 34 D HN 0.385 nan 8.370 nan 0.000 0.470 35 E N 0.069 120.328 120.200 0.098 0.000 2.072 35 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 35 E C 2.240 178.936 176.600 0.160 0.000 0.985 35 E CA 0.550 57.037 56.400 0.146 0.000 0.801 35 E CB 0.139 29.985 29.700 0.243 0.000 0.750 35 E HN 0.056 nan 8.360 nan 0.000 0.452 36 V N 0.881 120.882 119.914 0.144 0.000 2.295 36 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 36 V C 2.253 178.408 176.094 0.100 0.000 1.049 36 V CA 1.864 64.238 62.300 0.125 0.000 1.024 36 V CB -0.410 31.472 31.823 0.099 0.000 0.648 36 V HN 0.206 nan 8.190 nan 0.000 0.447 37 S N 0.035 115.785 115.700 0.084 0.000 2.370 37 S HA -0.194 4.275 4.470 -0.000 0.000 0.226 37 S C 1.876 176.542 174.600 0.110 0.000 1.033 37 S CA 1.789 60.039 58.200 0.083 0.000 1.011 37 S CB -0.431 62.802 63.200 0.056 0.000 0.852 37 S HN 0.429 nan 8.310 nan 0.000 0.457 38 L N 1.457 122.730 121.223 0.083 0.000 2.056 38 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 38 L C 2.056 179.020 176.870 0.157 0.000 1.078 38 L CA 1.384 56.275 54.840 0.085 0.000 0.749 38 L CB -0.808 41.267 42.059 0.025 0.000 0.901 38 L HN 0.261 nan 8.230 nan 0.000 0.433 39 L N -0.910 120.396 121.223 0.138 0.000 2.042 39 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 39 L C 2.323 179.258 176.870 0.109 0.000 1.076 39 L CA 1.847 56.763 54.840 0.126 0.000 0.749 39 L CB -0.478 41.651 42.059 0.116 0.000 0.893 39 L HN 0.288 nan 8.230 nan 0.000 0.432 40 L N -1.988 119.301 121.223 0.109 0.000 2.093 40 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 40 L C 2.422 179.361 176.870 0.115 0.000 1.085 40 L CA 1.286 56.176 54.840 0.084 0.000 0.755 40 L CB -0.651 41.451 42.059 0.073 0.000 0.904 40 L HN 0.308 nan 8.230 nan 0.000 0.435 41 F N 0.829 120.791 119.950 0.020 0.000 2.134 41 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 41 F C 2.198 178.017 175.800 0.031 0.000 1.097 41 F CA 1.493 59.508 58.000 0.024 0.000 1.264 41 F CB -0.076 38.932 39.000 0.014 0.000 1.001 41 F HN -0.127 nan 8.300 nan 0.000 0.479 42 L N 0.167 121.533 121.223 0.238 0.000 2.046 42 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 42 L C 2.454 179.335 176.870 0.018 0.000 1.077 42 L CA 1.641 56.547 54.840 0.108 0.000 0.747 42 L CB -0.781 41.349 42.059 0.119 0.000 0.896 42 L HN 0.099 nan 8.230 nan 0.000 0.432 43 K N 0.144 120.554 120.400 0.017 0.000 2.057 43 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 43 K C 1.980 178.555 176.600 -0.041 0.000 1.050 43 K CA 1.848 58.130 56.287 -0.008 0.000 0.935 43 K CB -0.520 31.974 32.500 -0.010 0.000 0.715 43 K HN 0.090 nan 8.250 nan 0.000 0.439 44 T N 0.387 114.893 114.554 -0.080 0.000 2.746 44 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 44 T C 1.566 176.173 174.700 -0.156 0.000 1.039 44 T CA 1.481 63.507 62.100 -0.124 0.000 1.142 44 T CB -0.459 68.317 68.868 -0.154 0.000 0.866 44 T HN 0.392 nan 8.240 nan 0.000 0.444 45 H N 1.236 120.106 119.070 -0.333 0.000 2.357 45 H HA 0.106 4.662 4.556 -0.000 0.000 0.301 45 H C 1.246 176.476 175.328 -0.163 0.000 1.082 45 H CA 1.678 57.544 56.048 -0.302 0.000 1.342 45 H CB -0.659 28.865 29.762 -0.397 0.000 1.389 45 H HN 0.485 nan 8.280 nan 0.000 0.511 46 G N -1.080 107.778 108.800 0.097 0.000 2.787 46 G HA2 0.052 4.012 3.960 -0.000 0.000 0.685 46 G HA3 0.052 4.012 3.960 -0.000 0.000 0.685 46 G C 0.721 175.715 174.900 0.158 0.000 1.437 46 G CA 0.591 45.733 45.100 0.069 0.000 0.872 46 G HN 1.062 nan 8.290 nan 0.000 0.566 47 G N 0.318 109.162 108.800 0.072 0.000 2.651 47 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.315 47 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.315 47 G C 0.360 175.298 174.900 0.063 0.000 1.258 47 G CA 1.394 46.533 45.100 0.066 0.000 1.002 47 G HN 1.538 nan 8.290 nan 0.000 0.551 48 K N 0.337 120.778 120.400 0.068 0.000 2.263 48 K HA 0.569 4.888 4.320 -0.000 0.000 0.272 48 K C -0.694 175.875 176.600 -0.052 0.000 1.033 48 K CA -0.499 55.797 56.287 0.016 0.000 0.884 48 K CB 1.450 33.964 32.500 0.023 0.000 1.107 48 K HN 0.324 nan 8.250 nan 0.000 0.460 49 I N 5.724 126.182 120.570 -0.188 0.000 2.297 49 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 49 I C -2.274 173.671 176.117 -0.287 0.000 1.033 49 I CA -2.427 58.591 61.300 -0.470 0.000 1.253 49 I CB 0.843 38.591 38.000 -0.420 0.000 1.396 49 I HN 0.335 nan 8.210 nan 0.000 0.476 50 P HA 0.015 nan 4.420 nan 0.000 0.268 50 P C 0.728 177.861 177.300 -0.278 0.000 1.205 50 P CA -0.357 62.569 63.100 -0.290 0.000 0.771 50 P CB 0.743 32.102 31.700 -0.567 0.000 0.858 51 L N 4.869 126.024 121.223 -0.112 0.000 2.079 51 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 51 L C 2.006 178.852 176.870 -0.040 0.000 1.081 51 L CA 1.871 56.676 54.840 -0.058 0.000 0.752 51 L CB -1.518 40.544 42.059 0.005 0.000 0.896 51 L HN 0.458 nan 8.230 nan 0.000 0.433 52 Y N -1.739 118.563 120.300 0.004 0.000 2.333 52 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 52 Y C 2.256 178.172 175.900 0.027 0.000 1.144 52 Y CA 0.744 58.850 58.100 0.010 0.000 1.228 52 Y CB -0.848 37.622 38.460 0.017 0.000 0.985 52 Y HN -0.001 nan 8.280 nan 0.000 0.542 53 R N 1.068 121.302 120.500 -0.442 0.000 2.092 53 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 53 R C 2.201 178.494 176.300 -0.011 0.000 1.119 53 R CA 1.480 57.479 56.100 -0.169 0.000 0.970 53 R CB -0.781 29.417 30.300 -0.170 0.000 0.864 53 R HN 0.531 nan 8.270 nan 0.000 0.440 54 I N 0.789 121.296 120.570 -0.106 0.000 2.315 54 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 54 I C 2.120 178.109 176.117 -0.214 0.000 1.117 54 I CA 1.343 62.474 61.300 -0.283 0.000 1.404 54 I CB -0.156 37.711 38.000 -0.222 0.000 1.071 54 I HN 0.085 nan 8.210 nan 0.000 0.419 55 K N 0.504 120.854 120.400 -0.083 0.000 2.062 55 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 55 K C 1.790 178.382 176.600 -0.013 0.000 1.051 55 K CA 1.199 57.462 56.287 -0.040 0.000 0.941 55 K CB -0.148 32.361 32.500 0.016 0.000 0.719 55 K HN 0.259 nan 8.250 nan 0.000 0.440 56 N N 0.815 119.539 118.700 0.039 0.000 2.300 56 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 56 N C 0.885 176.427 175.510 0.052 0.000 1.016 56 N CA 0.930 54.021 53.050 0.069 0.000 0.876 56 N CB 0.190 38.765 38.487 0.147 0.000 0.979 56 N HN 0.136 nan 8.380 nan 0.000 0.432 57 E N 0.157 120.384 120.200 0.046 0.000 2.451 57 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 57 E C 0.334 176.926 176.600 -0.014 0.000 1.027 57 E CA 0.054 56.511 56.400 0.094 0.000 0.914 57 E CB 0.246 30.121 29.700 0.292 0.000 1.054 57 E HN 0.374 nan 8.360 nan 0.000 0.461 58 T N -4.397 110.073 114.554 -0.140 0.000 2.865 58 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 58 T C 0.801 175.444 174.700 -0.095 0.000 1.119 58 T CA -0.571 61.423 62.100 -0.177 0.000 1.007 58 T CB 1.852 70.506 68.868 -0.355 0.000 1.225 58 T HN -0.106 nan 8.240 nan 0.000 0.515 59 G N 0.444 109.201 108.800 -0.071 0.000 3.434 59 G HA2 0.359 4.318 3.960 -0.000 0.000 0.258 59 G HA3 0.359 4.318 3.960 -0.000 0.000 0.258 59 G C 0.349 175.219 174.900 -0.049 0.000 1.128 59 G CA -0.495 44.579 45.100 -0.043 0.000 0.792 59 G HN 0.719 nan 8.290 nan 0.000 0.539 60 L N 0.976 122.153 121.223 -0.076 0.000 2.513 60 L HA 0.072 4.411 4.340 -0.000 0.000 0.272 60 L C 1.896 178.737 176.870 -0.047 0.000 1.187 60 L CA -0.140 54.661 54.840 -0.065 0.000 0.895 60 L CB 1.051 43.056 42.059 -0.089 0.000 1.147 60 L HN 0.182 nan 8.230 nan 0.000 0.483 61 K N 1.846 122.227 120.400 -0.032 0.000 2.057 61 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 61 K C 0.474 177.059 176.600 -0.026 0.000 1.050 61 K CA 1.361 57.633 56.287 -0.024 0.000 0.935 61 K CB 0.254 32.744 32.500 -0.017 0.000 0.715 61 K HN 0.554 nan 8.250 nan 0.000 0.439 62 D N -0.272 120.110 120.400 -0.029 0.000 2.502 62 D HA 0.205 4.845 4.640 -0.000 0.000 0.301 62 D C -2.183 174.094 176.300 -0.039 0.000 1.202 62 D CA -2.355 51.627 54.000 -0.030 0.000 0.878 62 D CB 1.262 42.048 40.800 -0.024 0.000 1.062 62 D HN -0.066 nan 8.370 nan 0.000 0.499 63 P HA -0.176 nan 4.420 nan 0.000 0.216 63 P C 0.914 178.181 177.300 -0.055 0.000 1.157 63 P CA 1.313 64.374 63.100 -0.065 0.000 0.880 63 P CB 0.467 32.122 31.700 -0.074 0.000 0.791 64 E N -0.924 119.249 120.200 -0.044 0.000 2.204 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 64 E C 2.163 178.735 176.600 -0.048 0.000 0.990 64 E CA 1.294 57.669 56.400 -0.041 0.000 0.821 64 E CB -0.787 28.895 29.700 -0.031 0.000 0.750 64 E HN 0.169 nan 8.360 nan 0.000 0.477 65 S N -0.337 115.335 115.700 -0.046 0.000 2.371 65 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 65 S C 1.987 176.548 174.600 -0.065 0.000 1.029 65 S CA 0.939 59.109 58.200 -0.050 0.000 0.978 65 S CB -0.127 63.051 63.200 -0.038 0.000 0.833 65 S HN 0.119 nan 8.310 nan 0.000 0.466 66 V N 2.141 122.021 119.914 -0.056 0.000 2.358 66 V HA -0.091 4.028 4.120 -0.000 0.000 0.246 66 V C 2.441 178.490 176.094 -0.076 0.000 1.047 66 V CA 1.628 63.894 62.300 -0.056 0.000 1.035 66 V CB -0.734 31.068 31.823 -0.034 0.000 0.658 66 V HN 0.448 nan 8.190 nan 0.000 0.452 67 L N -0.061 121.123 121.223 -0.065 0.000 2.042 67 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 67 L C 2.632 179.443 176.870 -0.097 0.000 1.076 67 L CA 1.713 56.516 54.840 -0.062 0.000 0.749 67 L CB -0.505 41.526 42.059 -0.047 0.000 0.893 67 L HN 0.295 nan 8.230 nan 0.000 0.432 68 K N 0.470 120.806 120.400 -0.106 0.000 2.063 68 K HA -0.179 4.140 4.320 -0.000 0.000 0.208 68 K C 1.768 178.235 176.600 -0.222 0.000 1.048 68 K CA 1.548 57.759 56.287 -0.127 0.000 0.928 68 K CB -0.176 32.264 32.500 -0.099 0.000 0.713 68 K HN 0.167 nan 8.250 nan 0.000 0.442 69 N N 0.250 118.774 118.700 -0.294 0.000 2.142 69 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 69 N C 1.591 176.556 175.510 -0.908 0.000 1.023 69 N CA 1.252 53.937 53.050 -0.608 0.000 0.852 69 N CB -0.191 37.966 38.487 -0.551 0.000 0.998 69 N HN 0.161 nan 8.380 nan 0.000 0.424 70 L N 0.047 120.998 121.223 -0.454 0.000 2.083 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 70 L C 2.145 178.921 176.870 -0.156 0.000 1.083 70 L CA 1.018 55.742 54.840 -0.194 0.000 0.752 70 L CB -0.352 41.737 42.059 0.050 0.000 0.899 70 L HN 0.220 nan 8.230 nan 0.000 0.433 71 M N -0.707 118.800 119.600 -0.155 0.000 2.132 71 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 71 M C 1.759 177.976 176.300 -0.138 0.000 1.065 71 M CA 1.481 56.722 55.300 -0.098 0.000 1.122 71 M CB -0.439 32.116 32.600 -0.075 0.000 1.365 71 M HN 0.140 nan 8.290 nan 0.000 0.411 72 D N -0.199 120.072 120.400 -0.216 0.000 2.144 72 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 72 D C 1.794 178.023 176.300 -0.119 0.000 0.984 72 D CA 1.378 55.276 54.000 -0.169 0.000 0.834 72 D CB -0.274 40.414 40.800 -0.186 0.000 0.955 72 D HN 0.352 nan 8.370 nan 0.000 0.465 73 Y N 0.013 120.134 120.300 -0.299 0.000 2.421 73 Y HA 0.143 4.692 4.550 -0.000 0.000 0.292 73 Y C 2.097 177.607 175.900 -0.649 0.000 1.136 73 Y CA 0.724 58.482 58.100 -0.571 0.000 1.255 73 Y CB -0.467 37.399 38.460 -0.989 0.000 0.991 73 Y HN 0.079 nan 8.280 nan 0.000 0.552 74 G N -1.830 106.826 108.800 -0.240 0.000 2.131 74 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.201 74 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.201 74 G C 0.446 175.426 174.900 0.133 0.000 1.000 74 G CA 0.138 45.191 45.100 -0.079 0.000 0.680 74 G HN 0.244 nan 8.290 nan 0.000 0.514 75 F N 0.528 120.525 119.950 0.078 0.000 2.731 75 F HA 0.718 5.245 4.527 0.000 0.000 0.298 75 F C 1.358 177.183 175.800 0.042 0.000 1.106 75 F CA -0.258 57.781 58.000 0.065 0.000 1.329 75 F CB 0.344 39.405 39.000 0.102 0.000 1.100 75 F HN 0.609 nan 8.300 nan 0.000 0.592 76 A N -0.023 122.910 122.820 0.188 0.000 2.594 76 A HA 0.799 5.118 4.320 -0.000 0.000 0.291 76 A C -1.465 176.150 177.584 0.051 0.000 1.105 76 A CA -0.508 51.592 52.037 0.105 0.000 0.694 76 A CB 1.482 20.536 19.000 0.090 0.000 1.291 76 A HN 0.043 nan 8.150 nan 0.000 0.410 77 L N 0.412 121.656 121.223 0.035 0.000 2.376 77 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 77 L C -0.131 176.743 176.870 0.007 0.000 1.013 77 L CA -0.583 54.267 54.840 0.016 0.000 0.822 77 L CB 2.206 44.276 42.059 0.019 0.000 1.388 77 L HN 0.892 nan 8.230 nan 0.000 0.413 78 E N 1.256 121.456 120.200 0.000 0.000 2.214 78 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 78 E C -1.858 174.742 176.600 0.001 0.000 0.977 78 E CA -0.418 55.981 56.400 -0.003 0.000 0.827 78 E CB 2.197 31.893 29.700 -0.008 0.000 1.130 78 E HN 0.625 nan 8.360 nan 0.000 0.394 79 D N 2.421 122.823 120.400 0.002 0.000 2.990 79 D HA 0.225 4.864 4.640 -0.000 0.000 0.227 79 D C -1.450 174.855 176.300 0.009 0.000 1.249 79 D CA -0.667 53.336 54.000 0.006 0.000 0.891 79 D CB 1.053 41.858 40.800 0.007 0.000 1.647 79 D HN 0.036 nan 8.370 nan 0.000 0.530 80 K N 2.845 123.252 120.400 0.011 0.000 2.240 80 K HA 0.421 4.741 4.320 -0.000 0.000 0.271 80 K C -0.852 175.758 176.600 0.018 0.000 1.018 80 K CA -0.414 55.882 56.287 0.015 0.000 0.874 80 K CB 1.502 34.010 32.500 0.013 0.000 1.098 80 K HN 0.543 nan 8.250 nan 0.000 0.458 81 E N 2.223 122.437 120.200 0.024 0.000 2.260 81 E HA 0.260 4.610 4.350 -0.000 0.000 0.266 81 E C -0.789 175.829 176.600 0.030 0.000 0.887 81 E CA -0.635 55.780 56.400 0.025 0.000 0.777 81 E CB 1.669 31.385 29.700 0.026 0.000 1.205 81 E HN 0.371 nan 8.360 nan 0.000 0.414 82 R N 3.014 123.529 120.500 0.025 0.000 3.322 82 R HA -0.240 4.100 4.340 -0.000 0.000 0.253 82 R C 0.258 176.574 176.300 0.028 0.000 0.987 82 R CA 0.760 56.876 56.100 0.025 0.000 0.666 82 R CB -1.830 28.487 30.300 0.029 0.000 1.072 82 R HN 0.810 nan 8.270 nan 0.000 0.447 83 L N -5.118 116.120 121.223 0.025 0.000 5.174 83 L HA -0.251 4.088 4.340 -0.000 0.000 0.420 83 L C 0.949 177.839 176.870 0.034 0.000 0.973 83 L CA 1.398 56.252 54.840 0.024 0.000 1.381 83 L CB -1.681 40.389 42.059 0.019 0.000 1.819 83 L HN 0.565 nan 8.230 nan 0.000 0.645 84 G N 0.674 109.503 108.800 0.047 0.000 2.371 84 G HA2 0.484 4.444 3.960 -0.000 0.000 0.326 84 G HA3 0.484 4.444 3.960 -0.000 0.000 0.326 84 G C -0.507 174.427 174.900 0.057 0.000 1.127 84 G CA -0.182 44.960 45.100 0.071 0.000 0.885 84 G HN 0.153 nan 8.290 nan 0.000 0.477 85 E N 1.414 121.648 120.200 0.057 0.000 2.290 85 E HA 0.244 4.594 4.350 -0.000 0.000 0.277 85 E C -0.329 176.281 176.600 0.017 0.000 1.035 85 E CA -0.324 56.095 56.400 0.031 0.000 0.873 85 E CB 0.447 30.162 29.700 0.025 0.000 1.029 85 E HN 0.144 nan 8.360 nan 0.000 0.419 86 K N 4.098 124.500 120.400 0.003 0.000 2.316 86 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 86 K C -0.639 175.948 176.600 -0.022 0.000 0.934 86 K CA -1.047 55.229 56.287 -0.018 0.000 0.802 86 K CB 1.901 34.398 32.500 -0.004 0.000 1.171 86 K HN 0.511 nan 8.250 nan 0.000 0.426 87 I N 1.483 122.028 120.570 -0.041 0.000 2.493 87 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 87 I C -0.948 175.159 176.117 -0.017 0.000 0.998 87 I CA -0.779 60.507 61.300 -0.024 0.000 1.137 87 I CB 1.843 39.828 38.000 -0.025 0.000 1.310 87 I HN 0.393 nan 8.210 nan 0.000 0.445 88 V N 5.520 125.437 119.914 0.005 0.000 3.007 88 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 88 V C -0.863 175.252 176.094 0.035 0.000 1.120 88 V CA -0.939 61.370 62.300 0.016 0.000 0.980 88 V CB 1.650 33.483 31.823 0.017 0.000 1.033 88 V HN 0.759 nan 8.190 nan 0.000 0.429 89 L N 3.459 124.706 121.223 0.040 0.000 2.371 89 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 89 L C 1.172 178.077 176.870 0.058 0.000 1.124 89 L CA -0.065 54.810 54.840 0.058 0.000 0.816 89 L CB 1.712 43.798 42.059 0.045 0.000 1.129 89 L HN 1.064 nan 8.230 nan 0.000 0.448 90 T N -1.740 112.865 114.554 0.085 0.000 2.754 90 T HA 0.068 4.418 4.350 -0.000 0.000 0.286 90 T C 1.313 176.052 174.700 0.065 0.000 0.997 90 T CA -0.180 61.966 62.100 0.076 0.000 0.982 90 T CB 1.112 70.044 68.868 0.106 0.000 1.027 90 T HN 0.707 nan 8.240 nan 0.000 0.529 91 S N -0.003 115.726 115.700 0.049 0.000 2.399 91 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 91 S C 1.608 176.241 174.600 0.055 0.000 1.022 91 S CA 1.101 59.324 58.200 0.038 0.000 0.983 91 S CB -0.718 62.489 63.200 0.010 0.000 0.803 91 S HN 0.774 nan 8.310 nan 0.000 0.480 92 E N 1.773 122.015 120.200 0.071 0.000 2.107 92 E HA 0.153 4.502 4.350 -0.000 0.000 0.191 92 E C 2.267 178.866 176.600 -0.003 0.000 0.982 92 E CA 0.941 57.390 56.400 0.081 0.000 0.809 92 E CB -1.003 28.802 29.700 0.176 0.000 0.756 92 E HN 0.634 nan 8.360 nan 0.000 0.459 93 G N 0.967 109.790 108.800 0.039 0.000 2.408 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 93 G C 1.395 176.231 174.900 -0.108 0.000 1.150 93 G CA 0.423 45.454 45.100 -0.115 0.000 0.776 93 G HN 0.100 nan 8.290 nan 0.000 0.542 94 E N 0.075 120.270 120.200 -0.009 0.000 2.051 94 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 94 E C 2.081 178.681 176.600 0.001 0.000 0.991 94 E CA 0.607 57.008 56.400 0.001 0.000 0.799 94 E CB -0.380 29.339 29.700 0.031 0.000 0.748 94 E HN 0.468 nan 8.360 nan 0.000 0.449 95 F N 1.527 121.404 119.950 -0.122 0.000 2.095 95 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 95 F C 2.286 177.992 175.800 -0.157 0.000 1.104 95 F CA 1.177 59.105 58.000 -0.119 0.000 1.232 95 F CB -0.251 38.681 39.000 -0.114 0.000 0.987 95 F HN -0.213 nan 8.300 nan 0.000 0.475 96 V N 0.388 120.186 119.914 -0.194 0.000 2.358 96 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 96 V C 2.718 178.679 176.094 -0.222 0.000 1.047 96 V CA 1.714 63.805 62.300 -0.348 0.000 1.035 96 V CB -1.481 29.882 31.823 -0.767 0.000 0.658 96 V HN 0.488 nan 8.190 nan 0.000 0.452 97 A N -0.809 121.895 122.820 -0.192 0.000 1.902 97 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 97 A C 2.173 179.695 177.584 -0.104 0.000 1.181 97 A CA 1.940 53.913 52.037 -0.106 0.000 0.623 97 A CB -0.470 18.489 19.000 -0.068 0.000 0.818 97 A HN 0.623 nan 8.150 nan 0.000 0.443 98 Q N -0.715 119.002 119.800 -0.140 0.000 2.084 98 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 98 Q C 2.428 178.323 176.000 -0.175 0.000 0.978 98 Q CA 1.324 57.041 55.803 -0.142 0.000 0.844 98 Q CB -0.379 28.271 28.738 -0.145 0.000 0.898 98 Q HN 0.689 nan 8.270 nan 0.000 0.426 99 A N 0.834 123.496 122.820 -0.264 0.000 1.902 99 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 99 A C 2.013 179.531 177.584 -0.110 0.000 1.181 99 A CA 1.136 53.035 52.037 -0.229 0.000 0.623 99 A CB -0.559 18.271 19.000 -0.284 0.000 0.818 99 A HN 0.302 nan 8.150 nan 0.000 0.443 100 I N -1.305 119.224 120.570 -0.068 0.000 2.252 100 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 100 I C 2.703 178.795 176.117 -0.041 0.000 1.102 100 I CA 1.380 62.658 61.300 -0.036 0.000 1.385 100 I CB -0.301 37.700 38.000 0.002 0.000 1.064 100 I HN 0.358 nan 8.210 nan 0.000 0.414 101 R N 0.793 121.264 120.500 -0.048 0.000 2.083 101 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 101 R C 2.305 178.579 176.300 -0.043 0.000 1.137 101 R CA 1.605 57.682 56.100 -0.039 0.000 0.951 101 R CB -0.165 30.109 30.300 -0.042 0.000 0.851 101 R HN 0.144 nan 8.270 nan 0.000 0.434 102 V N 1.186 121.066 119.914 -0.057 0.000 2.295 102 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 102 V C 2.614 178.681 176.094 -0.046 0.000 1.049 102 V CA 2.125 64.394 62.300 -0.053 0.000 1.024 102 V CB -0.697 31.086 31.823 -0.066 0.000 0.648 102 V HN 0.425 nan 8.190 nan 0.000 0.447 103 R N 0.147 120.616 120.500 -0.052 0.000 2.083 103 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 103 R C 1.996 178.275 176.300 -0.036 0.000 1.137 103 R CA 2.321 58.392 56.100 -0.047 0.000 0.951 103 R CB -0.434 29.831 30.300 -0.058 0.000 0.851 103 R HN 0.498 nan 8.270 nan 0.000 0.434 104 D N -0.027 120.354 120.400 -0.032 0.000 2.178 104 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 104 D C 1.783 178.071 176.300 -0.019 0.000 0.974 104 D CA 1.096 55.082 54.000 -0.022 0.000 0.841 104 D CB -0.129 40.662 40.800 -0.016 0.000 0.953 104 D HN 0.312 nan 8.370 nan 0.000 0.478 105 E N 0.965 121.153 120.200 -0.022 0.000 2.107 105 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 105 E C 1.764 178.352 176.600 -0.019 0.000 0.982 105 E CA 0.898 57.286 56.400 -0.019 0.000 0.809 105 E CB 0.032 29.720 29.700 -0.021 0.000 0.756 105 E HN 0.054 nan 8.360 nan 0.000 0.459 106 E N 0.149 120.336 120.200 -0.022 0.000 2.085 106 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 106 E C 2.095 178.684 176.600 -0.018 0.000 0.994 106 E CA 0.994 57.382 56.400 -0.021 0.000 0.801 106 E CB -0.402 29.283 29.700 -0.024 0.000 0.743 106 E HN 0.286 nan 8.360 nan 0.000 0.453 107 L N 1.353 122.564 121.223 -0.019 0.000 2.046 107 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 107 L C 2.499 179.361 176.870 -0.013 0.000 1.077 107 L CA 1.710 56.540 54.840 -0.017 0.000 0.747 107 L CB -0.393 41.655 42.059 -0.018 0.000 0.896 107 L HN -0.043 nan 8.230 nan 0.000 0.432 108 R N -0.634 119.858 120.500 -0.012 0.000 2.083 108 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 108 R C 2.292 178.586 176.300 -0.009 0.000 1.137 108 R CA 2.001 58.096 56.100 -0.009 0.000 0.951 108 R CB -0.388 29.907 30.300 -0.008 0.000 0.851 108 R HN 0.458 nan 8.270 nan 0.000 0.434 109 L N 0.606 121.823 121.223 -0.011 0.000 2.083 109 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 109 L C 2.550 179.414 176.870 -0.009 0.000 1.083 109 L CA 1.113 55.947 54.840 -0.010 0.000 0.752 109 L CB -0.378 41.675 42.059 -0.011 0.000 0.899 109 L HN 0.108 nan 8.230 nan 0.000 0.433 110 K N 0.374 120.768 120.400 -0.010 0.000 2.057 110 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 110 K C 1.894 178.489 176.600 -0.008 0.000 1.050 110 K CA 1.251 57.532 56.287 -0.010 0.000 0.935 110 K CB -0.202 32.291 32.500 -0.011 0.000 0.715 110 K HN 0.442 nan 8.250 nan 0.000 0.439 111 E N 0.695 120.890 120.200 -0.008 0.000 2.204 111 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 111 E C 1.948 178.545 176.600 -0.006 0.000 0.989 111 E CA 1.059 57.455 56.400 -0.007 0.000 0.824 111 E CB -0.144 29.553 29.700 -0.006 0.000 0.756 111 E HN 0.415 nan 8.360 nan 0.000 0.477 112 M N 0.410 120.007 119.600 -0.006 0.000 2.447 112 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 112 M C 1.953 178.250 176.300 -0.005 0.000 1.095 112 M CA 1.207 56.504 55.300 -0.005 0.000 1.125 112 M CB -0.367 32.230 32.600 -0.005 0.000 1.389 112 M HN -0.191 nan 8.290 nan 0.000 0.459 113 K N 1.014 121.411 120.400 -0.006 0.000 2.551 113 K HA -0.031 4.289 4.320 -0.000 0.000 0.192 113 K C 1.785 178.382 176.600 -0.005 0.000 1.027 113 K CA 0.434 56.718 56.287 -0.005 0.000 1.059 113 K CB -0.231 32.266 32.500 -0.006 0.000 0.831 113 K HN 0.432 nan 8.250 nan 0.000 0.508 114 Q N 2.725 122.522 119.800 -0.005 0.000 2.508 114 Q HA -0.140 4.200 4.340 -0.000 0.000 0.214 114 Q C 0.692 176.690 176.000 -0.004 0.000 0.979 114 Q CA 1.195 56.996 55.803 -0.004 0.000 0.911 114 Q CB -0.094 28.642 28.738 -0.004 0.000 0.969 114 Q HN 0.446 nan 8.270 nan 0.000 0.504 115 K N 0.855 121.253 120.400 -0.004 0.000 2.192 115 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 115 K C 0.263 176.861 176.600 -0.003 0.000 1.046 115 K CA 1.987 58.273 56.287 -0.003 0.000 0.937 115 K CB -0.376 32.122 32.500 -0.003 0.000 0.734 115 K HN 0.382 nan 8.250 nan 0.000 0.473 116 K N 0.000 120.398 120.400 -0.003 0.000 2.780 116 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 116 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 116 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543