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 3k67_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEVKMMSLLE EMKGIYSKKG GKVKPFEKFE GELKEGYRFE YEKKLCEIDV DATA SEQUENCE AMFGLISGDL NPVHFDEDFA SKTRFGGRVV HGMLTTSLVS AAVARLPGTV DATA SEQUENCE VLLEQSFRYT SPVRIGDVVR VEGVVSGVEK NRYTIDVKCY TGDKVVAEGV DATA SEQUENCE VKVLIW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 4 G C 0.000 174.888 174.900 -0.020 0.000 0.946 4 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 5 E N 0.623 120.812 120.200 -0.018 0.000 2.054 5 E HA -0.238 4.107 4.350 -0.008 0.000 0.225 5 E C 2.279 178.868 176.600 -0.018 0.000 1.048 5 E CA 3.123 59.512 56.400 -0.018 0.000 0.899 5 E CB -0.442 29.249 29.700 -0.015 0.000 0.801 5 E HN 0.403 nan 8.360 nan 0.000 0.495 6 V N 0.017 119.922 119.914 -0.015 0.000 2.719 6 V HA -0.116 3.999 4.120 -0.008 0.000 0.252 6 V C 2.290 178.376 176.094 -0.014 0.000 1.065 6 V CA 2.222 64.514 62.300 -0.013 0.000 1.086 6 V CB -0.406 31.411 31.823 -0.010 0.000 0.700 6 V HN 0.348 nan 8.190 nan 0.000 0.467 7 K N -0.526 119.865 120.400 -0.015 0.000 2.026 7 K HA -0.211 4.104 4.320 -0.008 0.000 0.208 7 K C 2.122 178.710 176.600 -0.019 0.000 1.048 7 K CA 2.278 58.556 56.287 -0.015 0.000 0.929 7 K CB -0.284 32.207 32.500 -0.015 0.000 0.713 7 K HN 0.481 nan 8.250 nan 0.000 0.439 8 M N 0.189 119.775 119.600 -0.024 0.000 2.059 8 M HA -0.116 4.359 4.480 -0.008 0.000 0.259 8 M C 1.723 178.004 176.300 -0.032 0.000 1.072 8 M CA 1.723 57.005 55.300 -0.031 0.000 1.117 8 M CB -0.193 32.385 32.600 -0.037 0.000 1.320 8 M HN 0.111 nan 8.290 nan 0.000 0.408 9 M N -0.615 118.968 119.600 -0.029 0.000 2.279 9 M HA -0.092 4.384 4.480 -0.008 0.000 0.264 9 M C 2.462 178.750 176.300 -0.019 0.000 1.062 9 M CA 1.583 56.866 55.300 -0.028 0.000 1.099 9 M CB -1.914 30.671 32.600 -0.025 0.000 1.394 9 M HN 0.555 nan 8.290 nan 0.000 0.426 10 S N 0.626 116.317 115.700 -0.015 0.000 2.355 10 S HA -0.103 4.362 4.470 -0.008 0.000 0.222 10 S C 1.877 176.472 174.600 -0.010 0.000 1.031 10 S CA 0.900 59.094 58.200 -0.010 0.000 0.993 10 S CB -0.173 63.022 63.200 -0.008 0.000 0.859 10 S HN 0.377 nan 8.310 nan 0.000 0.453 11 L N 1.504 122.718 121.223 -0.015 0.000 2.046 11 L HA 0.071 4.407 4.340 -0.008 0.000 0.208 11 L C 2.194 179.053 176.870 -0.018 0.000 1.077 11 L CA 1.736 56.567 54.840 -0.015 0.000 0.747 11 L CB -0.888 41.159 42.059 -0.020 0.000 0.896 11 L HN 0.467 nan 8.230 nan 0.000 0.432 12 L N -0.277 120.929 121.223 -0.027 0.000 2.012 12 L HA -0.208 4.127 4.340 -0.008 0.000 0.210 12 L C 2.466 179.326 176.870 -0.017 0.000 1.073 12 L CA 2.224 57.043 54.840 -0.035 0.000 0.748 12 L CB -0.794 41.236 42.059 -0.049 0.000 0.891 12 L HN 0.485 nan 8.230 nan 0.000 0.431 13 E N -0.154 120.042 120.200 -0.007 0.000 2.072 13 E HA -0.274 4.071 4.350 -0.008 0.000 0.191 13 E C 2.152 178.762 176.600 0.017 0.000 0.985 13 E CA 1.672 58.076 56.400 0.007 0.000 0.801 13 E CB -0.306 29.398 29.700 0.006 0.000 0.750 13 E HN 0.667 nan 8.360 nan 0.000 0.452 14 E N -0.785 119.422 120.200 0.011 0.000 2.051 14 E HA -0.197 4.149 4.350 -0.008 0.000 0.192 14 E C 1.759 178.376 176.600 0.029 0.000 0.991 14 E CA 1.469 57.879 56.400 0.017 0.000 0.799 14 E CB -0.038 29.668 29.700 0.010 0.000 0.748 14 E HN 0.269 nan 8.360 nan 0.000 0.449 15 M N 0.804 120.418 119.600 0.023 0.000 2.254 15 M HA -0.083 4.393 4.480 -0.008 0.000 0.265 15 M C 2.165 178.513 176.300 0.079 0.000 1.066 15 M CA 1.212 56.535 55.300 0.038 0.000 1.123 15 M CB -0.800 31.803 32.600 0.004 0.000 1.388 15 M HN 0.061 nan 8.290 nan 0.000 0.425 16 K N 0.207 120.644 120.400 0.062 0.000 2.063 16 K HA -0.137 4.178 4.320 -0.008 0.000 0.208 16 K C 1.980 178.672 176.600 0.152 0.000 1.048 16 K CA 1.710 58.067 56.287 0.117 0.000 0.928 16 K CB -0.367 32.177 32.500 0.074 0.000 0.713 16 K HN 0.375 nan 8.250 nan 0.000 0.442 17 G N 1.145 110.001 108.800 0.092 0.000 2.422 17 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.218 17 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.218 17 G C 1.487 176.431 174.900 0.074 0.000 1.146 17 G CA 0.882 46.026 45.100 0.072 0.000 0.769 17 G HN 0.270 nan 8.290 nan 0.000 0.547 18 I N -0.850 119.772 120.570 0.087 0.000 2.163 18 I HA -0.113 4.052 4.170 -0.008 0.000 0.240 18 I C 2.434 178.614 176.117 0.106 0.000 1.081 18 I CA 1.094 62.442 61.300 0.081 0.000 1.353 18 I CB -0.374 37.672 38.000 0.076 0.000 1.054 18 I HN 0.207 nan 8.210 nan 0.000 0.407 19 Y N 1.801 122.112 120.300 0.019 0.000 2.114 19 Y HA -0.328 4.218 4.550 -0.007 0.000 0.282 19 Y C 2.762 178.676 175.900 0.023 0.000 1.165 19 Y CA 1.975 60.089 58.100 0.024 0.000 1.148 19 Y CB -0.433 38.042 38.460 0.025 0.000 0.972 19 Y HN 0.043 nan 8.280 nan 0.000 0.504 20 S N 0.194 115.879 115.700 -0.024 0.000 2.382 20 S HA -0.161 4.304 4.470 -0.008 0.000 0.228 20 S C 1.834 176.367 174.600 -0.111 0.000 1.027 20 S CA 1.325 59.457 58.200 -0.112 0.000 0.991 20 S CB -0.221 62.989 63.200 0.016 0.000 0.823 20 S HN 0.367 nan 8.310 nan 0.000 0.469 21 K N 1.110 121.480 120.400 -0.050 0.000 2.362 21 K HA 0.050 4.366 4.320 -0.008 0.000 0.200 21 K C 1.060 177.626 176.600 -0.056 0.000 1.046 21 K CA 0.699 56.963 56.287 -0.039 0.000 0.952 21 K CB -0.035 32.460 32.500 -0.008 0.000 0.753 21 K HN 0.250 nan 8.250 nan 0.000 0.466 22 K N -0.361 119.986 120.400 -0.088 0.000 2.417 22 K HA 0.123 4.438 4.320 -0.008 0.000 0.196 22 K C 0.960 177.479 176.600 -0.136 0.000 1.023 22 K CA 0.484 56.721 56.287 -0.083 0.000 1.122 22 K CB 0.517 32.991 32.500 -0.044 0.000 0.850 22 K HN 0.275 nan 8.250 nan 0.000 0.521 23 G N 0.749 109.439 108.800 -0.184 0.000 2.163 23 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.213 23 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.213 23 G C 0.468 175.196 174.900 -0.286 0.000 0.991 23 G CA -0.247 44.747 45.100 -0.177 0.000 0.653 23 G HN 0.521 nan 8.290 nan 0.000 0.518 24 G N 0.202 108.642 108.800 -0.601 0.000 2.483 24 G HA2 0.489 4.445 3.960 -0.008 0.000 0.248 24 G HA3 0.489 4.445 3.960 -0.008 0.000 0.248 24 G C 0.007 174.642 174.900 -0.442 0.000 1.248 24 G CA -0.283 44.223 45.100 -0.991 0.000 0.838 24 G HN 0.193 nan 8.290 nan 0.000 0.566 25 K N 0.988 121.348 120.400 -0.066 0.000 2.227 25 K HA 0.419 4.734 4.320 -0.008 0.000 0.280 25 K C -0.551 176.191 176.600 0.236 0.000 1.041 25 K CA -0.495 55.833 56.287 0.069 0.000 0.905 25 K CB 1.837 34.366 32.500 0.049 0.000 1.068 25 K HN 0.161 nan 8.250 nan 0.000 0.470 26 V N 3.526 123.547 119.914 0.178 0.000 2.588 26 V HA 0.423 4.538 4.120 -0.008 0.000 0.304 26 V C -0.108 176.060 176.094 0.124 0.000 1.042 26 V CA -0.887 61.529 62.300 0.193 0.000 0.877 26 V CB 1.999 33.942 31.823 0.201 0.000 0.996 26 V HN 0.611 nan 8.190 nan 0.000 0.425 27 K N 5.237 125.714 120.400 0.128 0.000 2.469 27 K HA 0.627 4.942 4.320 -0.008 0.000 0.254 27 K C -3.055 173.616 176.600 0.117 0.000 0.939 27 K CA -2.000 54.349 56.287 0.103 0.000 0.812 27 K CB 2.851 35.407 32.500 0.092 0.000 1.301 27 K HN 0.378 nan 8.250 nan 0.000 0.433 28 P HA 0.092 nan 4.420 nan 0.000 0.267 28 P C -0.740 176.631 177.300 0.118 0.000 1.205 28 P CA -0.188 62.974 63.100 0.104 0.000 0.765 28 P CB 0.008 31.750 31.700 0.069 0.000 0.828 29 F N 4.198 124.150 119.950 0.004 0.000 2.538 29 F HA 0.055 4.574 4.527 -0.013 0.000 0.382 29 F C 0.776 176.546 175.800 -0.049 0.000 1.069 29 F CA 0.244 58.226 58.000 -0.030 0.000 1.138 29 F CB 0.061 39.033 39.000 -0.046 0.000 1.068 29 F HN 0.322 nan 8.300 nan 0.000 0.556 30 E N 6.193 126.071 120.200 -0.536 0.000 2.263 30 E HA 0.317 4.662 4.350 -0.008 0.000 0.268 30 E C -1.388 174.827 176.600 -0.641 0.000 0.884 30 E CA -1.128 55.027 56.400 -0.409 0.000 0.766 30 E CB 1.405 31.003 29.700 -0.170 0.000 1.196 30 E HN 0.472 nan 8.360 nan 0.000 0.416 31 K N 3.060 123.160 120.400 -0.500 0.000 2.326 31 K HA 0.206 4.521 4.320 -0.008 0.000 0.275 31 K C -0.236 176.207 176.600 -0.262 0.000 1.018 31 K CA -0.203 55.796 56.287 -0.480 0.000 0.962 31 K CB 0.613 32.960 32.500 -0.254 0.000 0.953 31 K HN 0.384 nan 8.250 nan 0.000 0.475 32 F N 1.500 121.377 119.950 -0.121 0.000 2.480 32 F HA 0.030 4.549 4.527 -0.013 0.000 0.319 32 F C 1.417 177.214 175.800 -0.006 0.000 1.230 32 F CA -0.103 57.880 58.000 -0.030 0.000 1.285 32 F CB 0.538 39.556 39.000 0.030 0.000 1.208 32 F HN 0.467 nan 8.300 nan 0.000 0.579 33 E N -0.312 120.046 120.200 0.263 0.000 2.518 33 E HA 0.654 4.999 4.350 -0.008 0.000 0.241 33 E C -0.235 176.498 176.600 0.222 0.000 0.899 33 E CA -0.671 55.828 56.400 0.165 0.000 0.888 33 E CB 1.678 31.440 29.700 0.103 0.000 1.426 33 E HN 0.777 nan 8.360 nan 0.000 0.401 34 G N 0.604 109.500 108.800 0.160 0.000 2.712 34 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.683 34 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.683 34 G C -1.181 173.814 174.900 0.157 0.000 1.320 34 G CA -0.756 44.467 45.100 0.204 0.000 0.847 34 G HN 0.426 nan 8.290 nan 0.000 0.553 35 E N -0.013 120.282 120.200 0.159 0.000 2.115 35 E HA 0.463 4.808 4.350 -0.008 0.000 0.282 35 E C 0.425 177.037 176.600 0.019 0.000 0.987 35 E CA -0.569 55.871 56.400 0.067 0.000 0.797 35 E CB 1.307 31.054 29.700 0.080 0.000 1.086 35 E HN 0.474 nan 8.360 nan 0.000 0.397 36 L N 5.100 126.204 121.223 -0.199 0.000 2.410 36 L HA 0.210 4.546 4.340 -0.008 0.000 0.273 36 L C 0.361 177.256 176.870 0.041 0.000 1.144 36 L CA 0.509 55.150 54.840 -0.331 0.000 0.863 36 L CB -0.212 41.512 42.059 -0.558 0.000 1.140 36 L HN 0.609 nan 8.230 nan 0.000 0.463 37 K N 1.876 122.352 120.400 0.125 0.000 2.658 37 K HA 0.302 4.617 4.320 -0.008 0.000 0.293 37 K C -1.127 175.583 176.600 0.184 0.000 1.026 37 K CA -1.064 55.326 56.287 0.171 0.000 0.871 37 K CB 1.043 33.621 32.500 0.129 0.000 1.524 37 K HN 0.169 nan 8.250 nan 0.000 0.400 38 E N 0.370 120.651 120.200 0.135 0.000 2.568 38 E HA -0.002 4.343 4.350 -0.008 0.000 0.262 38 E C 0.737 177.418 176.600 0.134 0.000 0.961 38 E CA 2.518 58.990 56.400 0.121 0.000 0.945 38 E CB 0.252 29.996 29.700 0.073 0.000 0.924 38 E HN 0.842 nan 8.360 nan 0.000 0.467 39 G N 4.053 112.938 108.800 0.141 0.000 2.199 39 G HA2 -0.354 3.602 3.960 -0.008 0.000 0.254 39 G HA3 -0.354 3.602 3.960 -0.008 0.000 0.254 39 G C 0.119 175.114 174.900 0.159 0.000 0.982 39 G CA 0.370 45.541 45.100 0.118 0.000 0.632 39 G HN 0.660 nan 8.290 nan 0.000 0.529 40 Y N 2.957 123.308 120.300 0.084 0.000 2.650 40 Y HA 0.482 5.030 4.550 -0.004 0.000 0.331 40 Y C 0.957 176.943 175.900 0.143 0.000 1.165 40 Y CA 0.043 58.198 58.100 0.092 0.000 1.473 40 Y CB 0.365 38.881 38.460 0.092 0.000 1.224 40 Y HN 0.286 nan 8.280 nan 0.000 0.533 41 R N 6.999 127.435 120.500 -0.107 0.000 2.604 41 R HA 0.579 4.914 4.340 -0.008 0.000 0.287 41 R C -1.442 174.788 176.300 -0.117 0.000 0.970 41 R CA -0.764 55.294 56.100 -0.070 0.000 0.946 41 R CB 1.564 31.784 30.300 -0.134 0.000 1.127 41 R HN 0.720 nan 8.270 nan 0.000 0.473 42 F N -1.592 118.245 119.950 -0.189 0.000 2.686 42 F HA 0.594 5.110 4.527 -0.018 0.000 0.311 42 F C -1.065 174.669 175.800 -0.111 0.000 1.128 42 F CA -1.117 56.698 58.000 -0.308 0.000 0.946 42 F CB 1.820 40.622 39.000 -0.330 0.000 1.336 42 F HN 0.263 nan 8.300 nan 0.000 0.457 43 E N 1.140 121.346 120.200 0.010 0.000 2.356 43 E HA 0.421 4.766 4.350 -0.008 0.000 0.275 43 E C -2.506 174.309 176.600 0.359 0.000 0.904 43 E CA -0.609 55.837 56.400 0.077 0.000 0.757 43 E CB 3.082 32.774 29.700 -0.012 0.000 1.232 43 E HN 0.812 nan 8.360 nan 0.000 0.442 44 Y N 2.615 123.018 120.300 0.173 0.000 2.482 44 Y HA 0.333 4.881 4.550 -0.002 0.000 0.334 44 Y C -1.557 174.413 175.900 0.117 0.000 1.091 44 Y CA -0.599 57.623 58.100 0.203 0.000 1.027 44 Y CB 1.158 39.780 38.460 0.270 0.000 1.306 44 Y HN 0.515 nan 8.280 nan 0.000 0.446 45 E N 5.416 125.297 120.200 -0.531 0.000 2.383 45 E HA 0.535 4.881 4.350 -0.008 0.000 0.275 45 E C -1.995 174.294 176.600 -0.519 0.000 0.918 45 E CA -1.023 55.148 56.400 -0.381 0.000 0.764 45 E CB 2.970 32.575 29.700 -0.159 0.000 1.252 45 E HN 0.689 nan 8.360 nan 0.000 0.449 46 K N 1.429 121.666 120.400 -0.272 0.000 2.557 46 K HA 0.265 4.580 4.320 -0.008 0.000 0.257 46 K C -1.245 175.314 176.600 -0.068 0.000 0.933 46 K CA -0.696 55.492 56.287 -0.166 0.000 0.820 46 K CB 2.242 34.677 32.500 -0.108 0.000 1.330 46 K HN 0.494 nan 8.250 nan 0.000 0.432 47 K N 4.540 124.914 120.400 -0.043 0.000 2.339 47 K HA 0.214 4.529 4.320 -0.008 0.000 0.286 47 K C -0.810 175.786 176.600 -0.006 0.000 1.050 47 K CA -0.267 56.004 56.287 -0.026 0.000 0.956 47 K CB 0.458 32.942 32.500 -0.027 0.000 0.990 47 K HN 0.492 nan 8.250 nan 0.000 0.475 48 L N 5.641 126.856 121.223 -0.014 0.000 2.255 48 L HA 0.292 4.627 4.340 -0.008 0.000 0.289 48 L C -0.373 176.488 176.870 -0.015 0.000 1.046 48 L CA -0.945 53.890 54.840 -0.008 0.000 0.816 48 L CB 1.015 43.052 42.059 -0.036 0.000 1.197 48 L HN 0.748 nan 8.230 nan 0.000 0.427 49 C N 1.362 120.662 119.300 0.001 0.000 2.423 49 C HA 0.191 4.646 4.460 -0.008 0.000 0.378 49 C C 1.964 176.956 174.990 0.003 0.000 1.244 49 C CA -0.641 58.370 59.018 -0.012 0.000 1.978 49 C CB 1.663 29.382 27.740 -0.035 0.000 2.252 49 C HN 0.845 nan 8.230 nan 0.000 0.526 50 E N -0.072 120.129 120.200 0.002 0.000 2.085 50 E HA -0.233 4.113 4.350 -0.008 0.000 0.194 50 E C 1.675 178.318 176.600 0.072 0.000 0.994 50 E CA 1.237 57.654 56.400 0.028 0.000 0.801 50 E CB -0.133 29.587 29.700 0.033 0.000 0.743 50 E HN 0.616 nan 8.360 nan 0.000 0.453 51 I N 1.880 122.484 120.570 0.056 0.000 2.361 51 I HA -0.239 3.926 4.170 -0.008 0.000 0.251 51 I C 1.459 177.689 176.117 0.188 0.000 1.133 51 I CA 1.540 62.903 61.300 0.105 0.000 1.413 51 I CB -0.156 37.859 38.000 0.024 0.000 1.073 51 I HN -0.013 nan 8.210 nan 0.000 0.424 52 D N -0.080 120.425 120.400 0.175 0.000 2.117 52 D HA -0.132 4.503 4.640 -0.008 0.000 0.198 52 D C 2.377 178.771 176.300 0.157 0.000 0.982 52 D CA 1.609 55.728 54.000 0.197 0.000 0.828 52 D CB -0.254 40.633 40.800 0.145 0.000 0.967 52 D HN 0.301 nan 8.370 nan 0.000 0.464 53 V N 1.875 121.854 119.914 0.107 0.000 2.295 53 V HA -0.236 3.880 4.120 -0.008 0.000 0.246 53 V C 2.651 178.934 176.094 0.314 0.000 1.049 53 V CA 1.824 64.188 62.300 0.107 0.000 1.024 53 V CB -0.865 30.912 31.823 -0.078 0.000 0.648 53 V HN 0.159 nan 8.190 nan 0.000 0.447 54 A N -0.292 122.739 122.820 0.353 0.000 1.883 54 A HA -0.226 4.089 4.320 -0.008 0.000 0.217 54 A C 2.238 180.000 177.584 0.295 0.000 1.186 54 A CA 2.188 54.501 52.037 0.459 0.000 0.624 54 A CB -0.495 18.691 19.000 0.310 0.000 0.822 54 A HN 0.407 nan 8.150 nan 0.000 0.444 55 M N -1.931 117.801 119.600 0.220 0.000 2.175 55 M HA -0.033 4.442 4.480 -0.008 0.000 0.264 55 M C 2.120 178.481 176.300 0.101 0.000 1.063 55 M CA 1.095 56.479 55.300 0.141 0.000 1.119 55 M CB -1.365 31.315 32.600 0.135 0.000 1.377 55 M HN 0.548 nan 8.290 nan 0.000 0.415 56 F N 1.099 121.038 119.950 -0.019 0.000 2.134 56 F HA -0.113 4.406 4.527 -0.013 0.000 0.299 56 F C 2.245 177.959 175.800 -0.143 0.000 1.097 56 F CA 1.778 59.687 58.000 -0.153 0.000 1.264 56 F CB -0.543 38.249 39.000 -0.348 0.000 1.001 56 F HN 0.189 nan 8.300 nan 0.000 0.479 57 G N 0.561 109.462 108.800 0.169 0.000 2.440 57 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.218 57 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.218 57 G C 1.719 176.628 174.900 0.015 0.000 1.154 57 G CA 1.171 46.413 45.100 0.238 0.000 0.767 57 G HN 0.421 nan 8.290 nan 0.000 0.552 58 L N 0.867 122.091 121.223 0.001 0.000 2.056 58 L HA 0.006 4.341 4.340 -0.008 0.000 0.207 58 L C 2.902 179.712 176.870 -0.101 0.000 1.078 58 L CA 1.172 55.983 54.840 -0.047 0.000 0.749 58 L CB -0.445 41.603 42.059 -0.019 0.000 0.901 58 L HN 0.419 nan 8.230 nan 0.000 0.433 59 I N -2.542 117.935 120.570 -0.155 0.000 2.315 59 I HA -0.172 3.993 4.170 -0.008 0.000 0.248 59 I C 2.574 178.545 176.117 -0.244 0.000 1.117 59 I CA 1.724 62.910 61.300 -0.188 0.000 1.404 59 I CB -0.435 37.447 38.000 -0.198 0.000 1.071 59 I HN 0.248 nan 8.210 nan 0.000 0.419 60 S N 0.549 116.027 115.700 -0.369 0.000 2.458 60 S HA 0.302 4.767 4.470 -0.008 0.000 0.223 60 S C 1.855 176.358 174.600 -0.161 0.000 1.019 60 S CA 0.479 58.475 58.200 -0.341 0.000 0.937 60 S CB 0.058 62.901 63.200 -0.596 0.000 0.788 60 S HN 0.836 nan 8.310 nan 0.000 0.511 61 G N 1.421 110.152 108.800 -0.115 0.000 2.179 61 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.260 61 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.260 61 G C -0.187 174.729 174.900 0.026 0.000 0.977 61 G CA 0.191 45.265 45.100 -0.043 0.000 0.641 61 G HN 0.625 nan 8.290 nan 0.000 0.533 62 D N 0.873 121.323 120.400 0.083 0.000 2.435 62 D HA 0.359 4.994 4.640 -0.008 0.000 0.230 62 D C 1.295 177.868 176.300 0.455 0.000 1.215 62 D CA -0.308 53.858 54.000 0.276 0.000 0.947 62 D CB -0.331 40.718 40.800 0.416 0.000 1.048 62 D HN 0.305 nan 8.370 nan 0.000 0.512 63 L N 3.131 124.496 121.223 0.238 0.000 2.978 63 L HA 0.157 4.492 4.340 -0.008 0.000 0.239 63 L C 0.923 177.904 176.870 0.183 0.000 1.293 63 L CA -0.598 54.317 54.840 0.125 0.000 1.085 63 L CB -0.453 41.504 42.059 -0.171 0.000 1.432 63 L HN 0.208 nan 8.230 nan 0.000 0.512 64 N N 2.170 121.041 118.700 0.286 0.000 2.359 64 N HA -0.043 4.693 4.740 -0.008 0.000 0.261 64 N C -1.607 173.892 175.510 -0.019 0.000 1.267 64 N CA -0.924 52.160 53.050 0.056 0.000 0.864 64 N CB 1.372 39.854 38.487 -0.007 0.000 1.063 64 N HN -0.036 nan 8.380 nan 0.000 0.474 65 P HA -0.127 nan 4.420 nan 0.000 0.221 65 P C 1.401 178.532 177.300 -0.281 0.000 1.145 65 P CA 0.463 63.311 63.100 -0.421 0.000 0.795 65 P CB 0.317 31.313 31.700 -1.174 0.000 0.775 66 V N -0.316 119.440 119.914 -0.262 0.000 2.867 66 V HA -0.206 3.909 4.120 -0.008 0.000 0.260 66 V C 1.718 177.651 176.094 -0.267 0.000 1.099 66 V CA 1.851 64.117 62.300 -0.057 0.000 1.122 66 V CB -1.036 30.765 31.823 -0.037 0.000 0.708 66 V HN 0.261 nan 8.190 nan 0.000 0.490 67 H N -2.655 116.317 119.070 -0.163 0.000 2.592 67 H HA 0.180 4.732 4.556 -0.007 0.000 0.265 67 H C 1.440 176.407 175.328 -0.601 0.000 0.955 67 H CA 0.741 56.500 56.048 -0.481 0.000 1.175 67 H CB 0.349 29.563 29.762 -0.912 0.000 1.433 67 H HN 0.548 nan 8.280 nan 0.000 0.537 68 F N -0.042 119.925 119.950 0.029 0.000 2.640 68 F HA 0.134 4.656 4.527 -0.009 0.000 0.285 68 F C 0.666 176.482 175.800 0.027 0.000 1.031 68 F CA -0.303 57.719 58.000 0.038 0.000 1.240 68 F CB 0.918 39.932 39.000 0.024 0.000 1.011 68 F HN -0.125 nan 8.300 nan 0.000 0.656 69 D N 0.887 121.399 120.400 0.187 0.000 2.392 69 D HA 0.092 4.727 4.640 -0.008 0.000 0.228 69 D C 0.990 177.392 176.300 0.170 0.000 1.074 69 D CA 0.193 54.287 54.000 0.156 0.000 0.838 69 D CB 1.726 42.591 40.800 0.108 0.000 1.067 69 D HN 0.117 nan 8.370 nan 0.000 0.511 70 E N 3.095 123.369 120.200 0.125 0.000 2.058 70 E HA -0.229 4.117 4.350 -0.008 0.000 0.194 70 E C 1.120 177.784 176.600 0.106 0.000 0.997 70 E CA 1.564 58.024 56.400 0.099 0.000 0.801 70 E CB 0.038 29.779 29.700 0.070 0.000 0.746 70 E HN 0.488 nan 8.360 nan 0.000 0.450 71 D N -0.938 119.529 120.400 0.111 0.000 2.097 71 D HA -0.173 4.463 4.640 -0.008 0.000 0.195 71 D C 1.851 178.215 176.300 0.106 0.000 0.989 71 D CA 1.048 55.102 54.000 0.089 0.000 0.827 71 D CB -0.443 40.406 40.800 0.083 0.000 0.966 71 D HN 0.291 nan 8.370 nan 0.000 0.456 72 F N 1.379 121.341 119.950 0.021 0.000 2.069 72 F HA -0.170 4.352 4.527 -0.009 0.000 0.298 72 F C 2.174 177.982 175.800 0.014 0.000 1.113 72 F CA 2.247 60.256 58.000 0.016 0.000 1.214 72 F CB -0.499 38.513 39.000 0.020 0.000 0.978 72 F HN 0.001 nan 8.300 nan 0.000 0.474 73 A N -0.755 122.231 122.820 0.278 0.000 1.969 73 A HA -0.105 4.210 4.320 -0.008 0.000 0.218 73 A C 2.293 179.903 177.584 0.043 0.000 1.169 73 A CA 1.663 53.806 52.037 0.177 0.000 0.635 73 A CB -1.173 17.946 19.000 0.197 0.000 0.810 73 A HN 0.435 nan 8.150 nan 0.000 0.445 74 S N -0.091 115.629 115.700 0.033 0.000 2.399 74 S HA -0.148 4.318 4.470 -0.008 0.000 0.231 74 S C 1.798 176.373 174.600 -0.042 0.000 1.022 74 S CA 1.640 59.845 58.200 0.008 0.000 0.983 74 S CB -0.193 63.015 63.200 0.014 0.000 0.803 74 S HN 0.655 nan 8.310 nan 0.000 0.480 75 K N 1.160 121.496 120.400 -0.106 0.000 2.288 75 K HA -0.003 4.312 4.320 -0.008 0.000 0.201 75 K C 1.270 177.759 176.600 -0.185 0.000 1.048 75 K CA 0.839 57.035 56.287 -0.153 0.000 0.956 75 K CB -0.174 32.201 32.500 -0.208 0.000 0.746 75 K HN 0.524 nan 8.250 nan 0.000 0.461 76 T N -1.838 112.595 114.554 -0.203 0.000 2.788 76 T HA 0.100 4.445 4.350 -0.008 0.000 0.280 76 T C 1.083 175.689 174.700 -0.156 0.000 0.984 76 T CA -0.689 61.288 62.100 -0.205 0.000 0.972 76 T CB 1.514 70.272 68.868 -0.183 0.000 1.039 76 T HN 0.044 nan 8.240 nan 0.000 0.530 77 R N -0.712 119.641 120.500 -0.245 0.000 2.193 77 R HA -0.046 4.289 4.340 -0.008 0.000 0.229 77 R C 1.416 177.621 176.300 -0.159 0.000 1.110 77 R CA 1.095 57.053 56.100 -0.238 0.000 0.988 77 R CB -0.436 29.662 30.300 -0.337 0.000 0.871 77 R HN 0.697 nan 8.270 nan 0.000 0.458 78 F N -0.075 119.854 119.950 -0.035 0.000 2.558 78 F HA 0.210 4.732 4.527 -0.009 0.000 0.298 78 F C 1.846 177.633 175.800 -0.023 0.000 1.119 78 F CA 0.946 58.933 58.000 -0.023 0.000 1.451 78 F CB -0.369 38.620 39.000 -0.018 0.000 1.091 78 F HN 0.251 nan 8.300 nan 0.000 0.563 79 G N 0.190 109.068 108.800 0.131 0.000 2.225 79 G HA2 0.058 4.013 3.960 -0.008 0.000 0.267 79 G HA3 0.058 4.013 3.960 -0.008 0.000 0.267 79 G C 0.521 175.463 174.900 0.069 0.000 1.024 79 G CA 0.304 45.444 45.100 0.068 0.000 0.784 79 G HN 1.014 nan 8.290 nan 0.000 0.507 80 G N -2.016 106.839 108.800 0.092 0.000 2.328 80 G HA2 0.514 4.470 3.960 -0.008 0.000 0.299 80 G HA3 0.514 4.470 3.960 -0.008 0.000 0.299 80 G C -0.413 174.524 174.900 0.063 0.000 1.435 80 G CA -0.432 44.705 45.100 0.061 0.000 0.865 80 G HN 0.540 nan 8.290 nan 0.000 0.601 81 R N -1.126 119.391 120.500 0.028 0.000 2.694 81 R HA 0.503 4.838 4.340 -0.008 0.000 0.268 81 R C 0.450 176.704 176.300 -0.076 0.000 1.061 81 R CA 0.029 56.126 56.100 -0.006 0.000 1.133 81 R CB 1.118 31.403 30.300 -0.025 0.000 1.020 81 R HN 0.949 nan 8.270 nan 0.000 0.475 82 V N -0.688 119.160 119.914 -0.111 0.000 2.823 82 V HA 0.563 4.678 4.120 -0.008 0.000 0.312 82 V C 0.143 176.188 176.094 -0.082 0.000 1.072 82 V CA -1.185 61.002 62.300 -0.190 0.000 0.937 82 V CB 1.665 33.218 31.823 -0.451 0.000 1.013 82 V HN 0.599 nan 8.190 nan 0.000 0.430 83 V N 1.182 120.998 119.914 -0.164 0.000 3.003 83 V HA 0.487 4.602 4.120 -0.008 0.000 0.305 83 V C 0.408 176.275 176.094 -0.379 0.000 1.078 83 V CA -0.204 61.955 62.300 -0.235 0.000 1.083 83 V CB -0.145 31.561 31.823 -0.194 0.000 1.039 83 V HN 1.036 nan 8.190 nan 0.000 0.481 84 H N 2.540 121.131 119.070 -0.798 0.000 3.001 84 H HA 0.299 4.850 4.556 -0.008 0.000 0.334 84 H C 1.412 176.400 175.328 -0.567 0.000 1.034 84 H CA 0.989 56.531 56.048 -0.844 0.000 1.420 84 H CB 0.621 29.854 29.762 -0.882 0.000 1.405 84 H HN 0.946 nan 8.280 nan 0.000 0.593 85 G N 2.680 111.240 108.800 -0.400 0.000 2.442 85 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.219 85 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.219 85 G C 1.349 176.009 174.900 -0.400 0.000 1.141 85 G CA 0.634 45.356 45.100 -0.631 0.000 0.763 85 G HN 0.596 nan 8.290 nan 0.000 0.554 86 M N -0.317 119.092 119.600 -0.319 0.000 2.476 86 M HA 0.113 4.588 4.480 -0.008 0.000 0.262 86 M C 2.303 178.352 176.300 -0.417 0.000 1.079 86 M CA 0.447 55.654 55.300 -0.156 0.000 1.104 86 M CB -0.103 32.563 32.600 0.111 0.000 1.409 86 M HN 0.278 nan 8.290 nan 0.000 0.467 87 L N 0.227 120.922 121.223 -0.880 0.000 2.044 87 L HA -0.074 4.261 4.340 -0.008 0.000 0.205 87 L C 2.214 178.887 176.870 -0.329 0.000 1.075 87 L CA 1.984 56.324 54.840 -0.833 0.000 0.747 87 L CB -0.972 40.509 42.059 -0.964 0.000 0.903 87 L HN 0.126 nan 8.230 nan 0.000 0.435 88 T N -0.601 113.804 114.554 -0.249 0.000 2.635 88 T HA -0.220 4.125 4.350 -0.008 0.000 0.267 88 T C 1.604 176.234 174.700 -0.118 0.000 1.040 88 T CA 2.297 64.320 62.100 -0.127 0.000 1.156 88 T CB -0.746 68.080 68.868 -0.071 0.000 0.863 88 T HN 0.674 nan 8.240 nan 0.000 0.430 89 T N -0.246 114.229 114.554 -0.132 0.000 3.113 89 T HA 0.112 4.457 4.350 -0.008 0.000 0.256 89 T C 2.051 176.679 174.700 -0.121 0.000 1.131 89 T CA 0.621 62.567 62.100 -0.256 0.000 1.074 89 T CB -0.282 68.295 68.868 -0.484 0.000 0.944 89 T HN 0.179 nan 8.240 nan 0.000 0.516 90 S N 1.577 117.245 115.700 -0.054 0.000 2.442 90 S HA 0.126 4.591 4.470 -0.008 0.000 0.236 90 S C 1.780 176.401 174.600 0.036 0.000 1.007 90 S CA 0.598 58.808 58.200 0.018 0.000 0.965 90 S CB -0.504 62.728 63.200 0.054 0.000 0.773 90 S HN 0.499 nan 8.310 nan 0.000 0.504 91 L N 0.870 122.123 121.223 0.049 0.000 2.201 91 L HA -0.054 4.281 4.340 -0.008 0.000 0.212 91 L C 2.116 179.055 176.870 0.114 0.000 1.105 91 L CA 0.622 55.562 54.840 0.165 0.000 0.775 91 L CB -0.709 41.493 42.059 0.239 0.000 0.913 91 L HN 0.222 nan 8.230 nan 0.000 0.440 92 V N -1.172 118.769 119.914 0.046 0.000 2.427 92 V HA -0.267 3.849 4.120 -0.008 0.000 0.248 92 V C 2.667 178.814 176.094 0.088 0.000 1.051 92 V CA 1.871 64.224 62.300 0.088 0.000 1.048 92 V CB -0.308 31.550 31.823 0.058 0.000 0.666 92 V HN 0.426 nan 8.190 nan 0.000 0.456 93 S N 0.090 115.820 115.700 0.051 0.000 2.359 93 S HA -0.231 4.234 4.470 -0.008 0.000 0.224 93 S C 2.174 176.753 174.600 -0.034 0.000 1.035 93 S CA 1.762 59.979 58.200 0.028 0.000 1.018 93 S CB -0.373 62.845 63.200 0.030 0.000 0.876 93 S HN 0.631 nan 8.310 nan 0.000 0.448 94 A N 1.127 123.883 122.820 -0.107 0.000 1.933 94 A HA 0.163 4.478 4.320 -0.008 0.000 0.218 94 A C 2.412 179.703 177.584 -0.489 0.000 1.175 94 A CA 1.907 53.771 52.037 -0.289 0.000 0.628 94 A CB -1.260 17.494 19.000 -0.409 0.000 0.814 94 A HN 0.721 nan 8.150 nan 0.000 0.444 95 A N -0.047 122.540 122.820 -0.388 0.000 1.873 95 A HA -0.006 4.309 4.320 -0.008 0.000 0.215 95 A C 2.329 179.957 177.584 0.072 0.000 1.186 95 A CA 2.215 54.214 52.037 -0.063 0.000 0.616 95 A CB -1.257 17.953 19.000 0.349 0.000 0.823 95 A HN 1.165 nan 8.150 nan 0.000 0.442 96 V N -2.529 117.436 119.914 0.085 0.000 2.667 96 V HA 0.046 4.161 4.120 -0.008 0.000 0.252 96 V C 2.425 178.446 176.094 -0.121 0.000 1.065 96 V CA 1.637 63.919 62.300 -0.031 0.000 1.083 96 V CB -1.347 30.507 31.823 0.052 0.000 0.692 96 V HN 0.510 nan 8.190 nan 0.000 0.468 97 A N 0.694 123.469 122.820 -0.076 0.000 2.070 97 A HA -0.102 4.213 4.320 -0.008 0.000 0.220 97 A C 2.328 179.883 177.584 -0.049 0.000 1.159 97 A CA 1.696 53.732 52.037 -0.003 0.000 0.656 97 A CB -0.574 18.493 19.000 0.112 0.000 0.800 97 A HN 0.612 nan 8.150 nan 0.000 0.453 98 R N -0.829 119.470 120.500 -0.336 0.000 2.313 98 R HA 0.252 4.587 4.340 -0.008 0.000 0.199 98 R C -0.171 175.793 176.300 -0.560 0.000 0.958 98 R CA -0.256 55.394 56.100 -0.751 0.000 1.047 98 R CB -0.242 29.232 30.300 -1.377 0.000 0.955 98 R HN 0.426 nan 8.270 nan 0.000 0.481 99 L N 2.710 123.748 121.223 -0.309 0.000 2.461 99 L HA 0.126 4.461 4.340 -0.008 0.000 0.272 99 L C -1.906 174.843 176.870 -0.203 0.000 1.197 99 L CA -1.925 52.776 54.840 -0.232 0.000 0.836 99 L CB 0.053 41.874 42.059 -0.397 0.000 1.105 99 L HN -0.157 nan 8.230 nan 0.000 0.477 100 P HA 0.184 nan 4.420 nan 0.000 0.268 100 P C 0.151 177.364 177.300 -0.146 0.000 1.205 100 P CA 0.404 63.430 63.100 -0.124 0.000 0.771 100 P CB 0.865 32.508 31.700 -0.094 0.000 0.858 101 G N 1.803 110.559 108.800 -0.074 0.000 2.566 101 G HA2 -0.083 3.873 3.960 -0.008 0.000 0.599 101 G HA3 -0.083 3.873 3.960 -0.008 0.000 0.599 101 G C -1.032 173.861 174.900 -0.011 0.000 1.292 101 G CA -0.835 44.243 45.100 -0.037 0.000 0.922 101 G HN 0.547 nan 8.290 nan 0.000 0.514 102 T N 0.727 115.312 114.554 0.052 0.000 2.733 102 T HA 0.540 4.885 4.350 -0.008 0.000 0.294 102 T C 0.339 174.999 174.700 -0.066 0.000 0.956 102 T CA -0.215 61.934 62.100 0.083 0.000 0.987 102 T CB 1.290 70.330 68.868 0.287 0.000 0.920 102 T HN 0.919 nan 8.240 nan 0.000 0.470 103 V N 5.024 124.875 119.914 -0.105 0.000 2.435 103 V HA 0.700 4.815 4.120 -0.008 0.000 0.290 103 V C 0.053 176.026 176.094 -0.202 0.000 1.030 103 V CA -0.774 61.413 62.300 -0.188 0.000 0.881 103 V CB 1.483 33.222 31.823 -0.140 0.000 0.983 103 V HN 0.773 nan 8.190 nan 0.000 0.445 104 V N 3.430 123.173 119.914 -0.286 0.000 2.841 104 V HA 0.703 4.819 4.120 -0.008 0.000 0.310 104 V C -0.855 175.148 176.094 -0.152 0.000 1.090 104 V CA -1.081 61.092 62.300 -0.213 0.000 0.930 104 V CB 1.835 33.502 31.823 -0.259 0.000 1.014 104 V HN 0.670 nan 8.190 nan 0.000 0.425 105 L N 4.055 125.232 121.223 -0.076 0.000 2.367 105 L HA 0.459 4.794 4.340 -0.008 0.000 0.275 105 L C 0.536 177.388 176.870 -0.031 0.000 1.129 105 L CA 0.464 55.285 54.840 -0.032 0.000 0.839 105 L CB 0.738 42.803 42.059 0.010 0.000 1.133 105 L HN 0.845 nan 8.230 nan 0.000 0.453 106 L N 2.719 123.929 121.223 -0.022 0.000 2.500 106 L HA 0.390 4.725 4.340 -0.008 0.000 0.219 106 L C 0.499 177.371 176.870 0.003 0.000 1.057 106 L CA 0.120 54.951 54.840 -0.015 0.000 0.854 106 L CB 0.139 42.183 42.059 -0.024 0.000 1.078 106 L HN 0.624 nan 8.230 nan 0.000 0.480 107 E N 0.740 120.947 120.200 0.011 0.000 2.390 107 E HA 0.298 4.644 4.350 -0.008 0.000 0.280 107 E C -1.915 174.698 176.600 0.022 0.000 0.992 107 E CA -0.381 56.026 56.400 0.012 0.000 0.790 107 E CB 2.472 32.167 29.700 -0.008 0.000 1.248 107 E HN 0.176 nan 8.360 nan 0.000 0.447 108 Q N 0.636 120.451 119.800 0.024 0.000 2.340 108 Q HA 0.725 5.061 4.340 -0.008 0.000 0.276 108 Q C -1.601 174.361 176.000 -0.064 0.000 1.048 108 Q CA -0.864 54.945 55.803 0.011 0.000 0.832 108 Q CB 2.036 30.895 28.738 0.201 0.000 1.373 108 Q HN 0.207 nan 8.270 nan 0.000 0.409 109 S N 2.052 117.565 115.700 -0.311 0.000 2.672 109 S HA 0.725 5.190 4.470 -0.008 0.000 0.291 109 S C -1.555 172.632 174.600 -0.688 0.000 1.145 109 S CA -0.485 57.534 58.200 -0.301 0.000 1.013 109 S CB 0.522 63.579 63.200 -0.237 0.000 1.017 109 S HN 0.502 nan 8.310 nan 0.000 0.487 110 F N 1.384 121.279 119.950 -0.092 0.000 2.578 110 F HA 0.569 5.093 4.527 -0.005 0.000 0.311 110 F C 0.137 175.759 175.800 -0.297 0.000 1.094 110 F CA -0.880 56.972 58.000 -0.246 0.000 0.923 110 F CB 1.805 40.565 39.000 -0.399 0.000 1.230 110 F HN 0.348 nan 8.300 nan 0.000 0.450 111 R N 1.898 122.317 120.500 -0.136 0.000 2.460 111 R HA 0.504 4.839 4.340 -0.008 0.000 0.303 111 R C -1.881 174.241 176.300 -0.297 0.000 0.968 111 R CA -0.615 55.406 56.100 -0.131 0.000 0.889 111 R CB 0.967 31.242 30.300 -0.043 0.000 1.123 111 R HN 0.634 nan 8.270 nan 0.000 0.455 112 Y N 2.321 122.671 120.300 0.084 0.000 2.341 112 Y HA 0.160 4.705 4.550 -0.008 0.000 0.340 112 Y C 1.309 177.234 175.900 0.042 0.000 0.997 112 Y CA -0.236 57.892 58.100 0.047 0.000 1.149 112 Y CB 2.135 40.622 38.460 0.044 0.000 1.171 112 Y HN 0.737 nan 8.280 nan 0.000 0.494 113 T N -2.414 112.203 114.554 0.106 0.000 3.000 113 T HA 0.243 4.589 4.350 -0.008 0.000 0.248 113 T C 0.435 175.181 174.700 0.078 0.000 1.034 113 T CA 0.082 62.222 62.100 0.067 0.000 1.060 113 T CB 0.365 69.236 68.868 0.006 0.000 0.983 113 T HN 0.398 nan 8.240 nan 0.000 0.482 114 S N 1.755 117.499 115.700 0.072 0.000 2.535 114 S HA 0.574 5.039 4.470 -0.008 0.000 0.272 114 S C -3.099 171.503 174.600 0.004 0.000 1.149 114 S CA -1.222 57.010 58.200 0.054 0.000 0.888 114 S CB 1.838 65.057 63.200 0.030 0.000 1.110 114 S HN 0.092 nan 8.310 nan 0.000 0.463 115 P HA 0.313 nan 4.420 nan 0.000 0.274 115 P C -0.969 176.238 177.300 -0.154 0.000 1.237 115 P CA -0.387 62.574 63.100 -0.231 0.000 0.793 115 P CB 0.537 31.896 31.700 -0.567 0.000 0.977 116 V N 3.669 123.484 119.914 -0.164 0.000 2.435 116 V HA 0.349 4.464 4.120 -0.008 0.000 0.290 116 V C 0.736 176.747 176.094 -0.139 0.000 1.030 116 V CA -0.645 61.584 62.300 -0.119 0.000 0.881 116 V CB 1.258 33.023 31.823 -0.098 0.000 0.983 116 V HN 0.495 nan 8.190 nan 0.000 0.445 117 R N 3.306 123.745 120.500 -0.101 0.000 2.598 117 R HA 0.570 4.905 4.340 -0.008 0.000 0.279 117 R C -0.336 175.919 176.300 -0.075 0.000 0.984 117 R CA -0.940 55.106 56.100 -0.091 0.000 0.999 117 R CB 1.435 31.697 30.300 -0.064 0.000 1.114 117 R HN 0.587 nan 8.270 nan 0.000 0.493 118 I N 1.293 121.821 120.570 -0.071 0.000 2.752 118 I HA -0.076 4.089 4.170 -0.008 0.000 0.289 118 I C 1.432 177.525 176.117 -0.041 0.000 1.197 118 I CA 1.480 62.746 61.300 -0.057 0.000 1.432 118 I CB 0.166 38.134 38.000 -0.053 0.000 1.359 118 I HN 0.967 nan 8.210 nan 0.000 0.571 119 G N 3.915 112.693 108.800 -0.036 0.000 2.194 119 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.236 119 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.236 119 G C -0.014 174.868 174.900 -0.029 0.000 0.987 119 G CA -0.420 44.662 45.100 -0.029 0.000 0.635 119 G HN 0.595 nan 8.290 nan 0.000 0.520 120 D N 0.466 120.846 120.400 -0.034 0.000 2.382 120 D HA 0.441 5.076 4.640 -0.008 0.000 0.245 120 D C 0.664 176.947 176.300 -0.028 0.000 1.120 120 D CA -0.011 53.971 54.000 -0.030 0.000 0.890 120 D CB 1.721 42.501 40.800 -0.033 0.000 1.201 120 D HN 0.146 nan 8.370 nan 0.000 0.433 121 V N 2.748 122.647 119.914 -0.024 0.000 2.432 121 V HA 0.150 4.266 4.120 -0.008 0.000 0.271 121 V C 0.365 176.449 176.094 -0.017 0.000 1.046 121 V CA -0.565 61.717 62.300 -0.029 0.000 0.945 121 V CB 1.419 33.222 31.823 -0.033 0.000 0.992 121 V HN 0.212 nan 8.190 nan 0.000 0.471 122 V N 6.427 126.329 119.914 -0.019 0.000 2.427 122 V HA 0.484 4.599 4.120 -0.008 0.000 0.286 122 V C 0.244 176.345 176.094 0.011 0.000 1.034 122 V CA -0.652 61.651 62.300 0.005 0.000 0.893 122 V CB 1.617 33.437 31.823 -0.005 0.000 0.982 122 V HN 0.858 nan 8.190 nan 0.000 0.452 123 R N 3.656 124.194 120.500 0.064 0.000 2.387 123 R HA 0.658 4.994 4.340 -0.008 0.000 0.314 123 R C -1.470 174.928 176.300 0.162 0.000 0.958 123 R CA -0.452 55.696 56.100 0.081 0.000 0.846 123 R CB 1.725 32.058 30.300 0.054 0.000 1.147 123 R HN 0.550 nan 8.270 nan 0.000 0.447 124 V N 4.539 124.546 119.914 0.155 0.000 2.407 124 V HA 0.280 4.395 4.120 -0.008 0.000 0.278 124 V C -0.220 175.932 176.094 0.096 0.000 1.037 124 V CA -0.452 61.940 62.300 0.154 0.000 0.900 124 V CB 1.498 33.451 31.823 0.217 0.000 0.983 124 V HN 0.731 nan 8.190 nan 0.000 0.459 125 E N 3.510 123.751 120.200 0.068 0.000 2.155 125 E HA 0.568 4.913 4.350 -0.008 0.000 0.264 125 E C 0.057 176.525 176.600 -0.219 0.000 0.886 125 E CA -0.164 56.199 56.400 -0.062 0.000 0.752 125 E CB 2.283 32.034 29.700 0.084 0.000 1.133 125 E HN 0.816 nan 8.360 nan 0.000 0.414 126 G N 0.728 109.142 108.800 -0.644 0.000 2.453 126 G HA2 0.598 4.553 3.960 -0.008 0.000 0.323 126 G HA3 0.598 4.553 3.960 -0.008 0.000 0.323 126 G C -0.919 173.693 174.900 -0.479 0.000 1.198 126 G CA -0.499 44.154 45.100 -0.746 0.000 0.959 126 G HN 0.226 nan 8.290 nan 0.000 0.482 127 V N 1.329 121.184 119.914 -0.098 0.000 2.623 127 V HA 0.274 4.389 4.120 -0.008 0.000 0.304 127 V C 0.054 176.261 176.094 0.189 0.000 1.054 127 V CA -0.801 61.543 62.300 0.074 0.000 0.882 127 V CB 1.723 33.565 31.823 0.032 0.000 1.002 127 V HN 0.632 nan 8.190 nan 0.000 0.424 128 V N 3.892 123.982 119.914 0.292 0.000 2.529 128 V HA 0.121 4.236 4.120 -0.008 0.000 0.292 128 V C 1.117 177.309 176.094 0.164 0.000 1.028 128 V CA 0.728 63.182 62.300 0.256 0.000 1.074 128 V CB 1.079 33.073 31.823 0.286 0.000 0.958 128 V HN 1.055 nan 8.190 nan 0.000 0.481 129 S N 2.527 118.300 115.700 0.122 0.000 2.524 129 S HA 0.384 4.849 4.470 -0.008 0.000 0.222 129 S C 0.612 175.241 174.600 0.047 0.000 1.040 129 S CA 0.463 58.706 58.200 0.071 0.000 0.915 129 S CB 0.977 64.205 63.200 0.047 0.000 0.831 129 S HN 0.987 nan 8.310 nan 0.000 0.492 130 G N 0.719 109.546 108.800 0.044 0.000 2.733 130 G HA2 0.577 4.532 3.960 -0.008 0.000 0.297 130 G HA3 0.577 4.532 3.960 -0.008 0.000 0.297 130 G C -1.804 173.056 174.900 -0.066 0.000 1.422 130 G CA -0.399 44.696 45.100 -0.009 0.000 0.942 130 G HN 0.078 nan 8.290 nan 0.000 0.510 131 V N 0.898 120.730 119.914 -0.136 0.000 2.612 131 V HA 0.570 4.686 4.120 -0.008 0.000 0.301 131 V C -0.727 175.221 176.094 -0.243 0.000 1.059 131 V CA -0.770 61.336 62.300 -0.323 0.000 0.886 131 V CB 1.834 33.456 31.823 -0.335 0.000 1.007 131 V HN 0.818 nan 8.190 nan 0.000 0.426 132 E N 3.816 123.854 120.200 -0.271 0.000 2.283 132 E HA 0.547 4.892 4.350 -0.008 0.000 0.258 132 E C -0.383 176.113 176.600 -0.175 0.000 0.893 132 E CA -0.681 55.620 56.400 -0.165 0.000 0.798 132 E CB 2.219 31.855 29.700 -0.108 0.000 1.242 132 E HN 0.695 nan 8.360 nan 0.000 0.414 133 K N 1.144 121.465 120.400 -0.133 0.000 1.692 133 K HA -0.285 4.031 4.320 -0.008 0.000 0.132 133 K C 0.515 177.036 176.600 -0.131 0.000 1.028 133 K CA 1.725 57.960 56.287 -0.086 0.000 0.304 133 K CB -0.712 31.766 32.500 -0.037 0.000 0.686 133 K HN 0.365 nan 8.250 nan 0.000 0.815 134 N N 1.946 120.610 118.700 -0.060 0.000 2.270 134 N HA 0.063 4.799 4.740 -0.008 0.000 0.198 134 N C -0.606 174.891 175.510 -0.021 0.000 1.117 134 N CA 0.410 53.472 53.050 0.020 0.000 0.845 134 N CB 0.230 38.781 38.487 0.106 0.000 0.980 134 N HN 0.192 nan 8.380 nan 0.000 0.486 135 R N 0.407 120.796 120.500 -0.184 0.000 2.295 135 R HA 0.306 4.642 4.340 -0.008 0.000 0.324 135 R C -1.020 175.112 176.300 -0.281 0.000 0.968 135 R CA -0.472 55.556 56.100 -0.120 0.000 0.837 135 R CB 0.838 31.085 30.300 -0.088 0.000 1.133 135 R HN 0.013 nan 8.270 nan 0.000 0.450 136 Y N 0.782 121.050 120.300 -0.054 0.000 2.328 136 Y HA 0.242 4.775 4.550 -0.028 0.000 0.337 136 Y C 0.410 176.303 175.900 -0.013 0.000 0.966 136 Y CA -0.543 57.537 58.100 -0.034 0.000 1.136 136 Y CB 2.229 40.657 38.460 -0.053 0.000 1.170 136 Y HN 0.425 nan 8.280 nan 0.000 0.470 137 T N 5.493 120.103 114.554 0.094 0.000 2.837 137 T HA 0.647 4.993 4.350 -0.008 0.000 0.285 137 T C -0.306 174.463 174.700 0.115 0.000 0.984 137 T CA -0.426 61.717 62.100 0.072 0.000 1.049 137 T CB 0.348 69.227 68.868 0.018 0.000 0.947 137 T HN 0.380 nan 8.240 nan 0.000 0.472 138 I N 2.601 123.237 120.570 0.110 0.000 2.512 138 I HA 0.282 4.447 4.170 -0.008 0.000 0.287 138 I C -0.765 175.400 176.117 0.080 0.000 1.069 138 I CA -1.062 60.330 61.300 0.152 0.000 1.056 138 I CB 2.115 40.272 38.000 0.262 0.000 1.229 138 I HN 0.429 nan 8.210 nan 0.000 0.429 139 D N 5.929 126.363 120.400 0.056 0.000 2.308 139 D HA 0.409 5.044 4.640 -0.008 0.000 0.251 139 D C -0.444 175.867 176.300 0.019 0.000 1.127 139 D CA 0.109 54.116 54.000 0.011 0.000 0.876 139 D CB 2.203 43.007 40.800 0.006 0.000 1.176 139 D HN 0.044 nan 8.370 nan 0.000 0.446 140 V N 2.914 122.848 119.914 0.032 0.000 2.709 140 V HA 0.385 4.500 4.120 -0.008 0.000 0.308 140 V C -0.093 176.070 176.094 0.114 0.000 1.062 140 V CA -0.844 61.517 62.300 0.103 0.000 0.901 140 V CB 2.310 34.306 31.823 0.288 0.000 1.003 140 V HN 0.328 nan 8.190 nan 0.000 0.425 141 K N 2.575 123.007 120.400 0.054 0.000 2.378 141 K HA 0.723 5.038 4.320 -0.008 0.000 0.252 141 K C -1.464 175.060 176.600 -0.127 0.000 0.931 141 K CA -0.482 55.753 56.287 -0.087 0.000 0.794 141 K CB 2.196 34.565 32.500 -0.218 0.000 1.181 141 K HN 0.669 nan 8.250 nan 0.000 0.425 142 C N 2.186 121.333 119.300 -0.256 0.000 2.411 142 C HA 0.586 5.042 4.460 -0.008 0.000 0.330 142 C C -0.802 173.993 174.990 -0.325 0.000 1.224 142 C CA -0.854 58.067 59.018 -0.162 0.000 1.770 142 C CB -0.423 27.233 27.740 -0.141 0.000 2.297 142 C HN 0.709 nan 8.230 nan 0.000 0.507 143 Y N 0.087 120.374 120.300 -0.022 0.000 2.545 143 Y HA 0.615 5.160 4.550 -0.008 0.000 0.348 143 Y C 0.554 176.439 175.900 -0.025 0.000 1.002 143 Y CA -0.658 57.430 58.100 -0.020 0.000 1.039 143 Y CB 1.844 40.291 38.460 -0.022 0.000 1.271 143 Y HN 0.639 nan 8.280 nan 0.000 0.467 144 T N -0.452 114.190 114.554 0.147 0.000 2.786 144 T HA 0.629 4.974 4.350 -0.008 0.000 0.283 144 T C 0.548 175.295 174.700 0.079 0.000 0.992 144 T CA -0.162 61.985 62.100 0.077 0.000 0.954 144 T CB 1.010 69.895 68.868 0.028 0.000 0.934 144 T HN 1.293 nan 8.240 nan 0.000 0.440 145 G N 3.713 112.539 108.800 0.044 0.000 2.591 145 G HA2 -0.286 3.670 3.960 -0.008 0.000 0.298 145 G HA3 -0.286 3.670 3.960 -0.008 0.000 0.298 145 G C 0.197 175.108 174.900 0.018 0.000 1.195 145 G CA 0.499 45.608 45.100 0.015 0.000 0.989 145 G HN 0.733 nan 8.290 nan 0.000 0.551 146 D N 1.233 121.652 120.400 0.031 0.000 2.402 146 D HA 0.176 4.811 4.640 -0.008 0.000 0.216 146 D C 0.829 177.249 176.300 0.201 0.000 1.128 146 D CA 0.202 54.227 54.000 0.042 0.000 0.833 146 D CB 0.492 41.279 40.800 -0.021 0.000 0.971 146 D HN 0.447 nan 8.370 nan 0.000 0.503 147 K N 1.363 121.883 120.400 0.200 0.000 2.211 147 K HA 0.296 4.611 4.320 -0.008 0.000 0.275 147 K C -0.345 176.336 176.600 0.135 0.000 1.024 147 K CA -0.459 55.919 56.287 0.152 0.000 0.887 147 K CB 1.531 34.076 32.500 0.075 0.000 1.084 147 K HN -0.291 nan 8.250 nan 0.000 0.463 148 V N 5.653 125.569 119.914 0.004 0.000 2.521 148 V HA -0.020 4.096 4.120 -0.008 0.000 0.286 148 V C 1.134 177.147 176.094 -0.135 0.000 1.034 148 V CA -0.001 62.145 62.300 -0.257 0.000 1.045 148 V CB 1.004 32.666 31.823 -0.268 0.000 0.974 148 V HN 0.798 nan 8.190 nan 0.000 0.480 149 V N 1.680 121.500 119.914 -0.157 0.000 3.570 149 V HA 0.770 4.886 4.120 -0.008 0.000 0.257 149 V C 0.549 176.606 176.094 -0.061 0.000 1.272 149 V CA 0.664 62.925 62.300 -0.064 0.000 1.079 149 V CB 0.195 31.998 31.823 -0.034 0.000 0.829 149 V HN 0.944 nan 8.190 nan 0.000 0.454 150 A N 0.995 123.726 122.820 -0.149 0.000 2.594 150 A HA 0.811 5.126 4.320 -0.008 0.000 0.295 150 A C -1.053 176.470 177.584 -0.101 0.000 1.071 150 A CA -0.207 51.723 52.037 -0.179 0.000 0.685 150 A CB 1.543 20.348 19.000 -0.326 0.000 1.285 150 A HN 0.663 nan 8.150 nan 0.000 0.405 151 E N 0.875 121.086 120.200 0.018 0.000 2.352 151 E HA 0.746 5.091 4.350 -0.008 0.000 0.280 151 E C -0.123 176.491 176.600 0.024 0.000 0.930 151 E CA -0.521 55.910 56.400 0.051 0.000 0.765 151 E CB 1.913 31.578 29.700 -0.060 0.000 1.219 151 E HN 1.842 nan 8.360 nan 0.000 0.434 152 G N 0.545 109.267 108.800 -0.131 0.000 2.512 152 G HA2 0.448 4.404 3.960 -0.008 0.000 0.181 152 G HA3 0.448 4.404 3.960 -0.008 0.000 0.181 152 G C -1.198 173.424 174.900 -0.464 0.000 1.173 152 G CA -0.034 44.786 45.100 -0.468 0.000 0.988 152 G HN 1.239 nan 8.290 nan 0.000 0.485 153 V N -1.865 117.664 119.914 -0.642 0.000 3.087 153 V HA 0.921 5.036 4.120 -0.008 0.000 0.306 153 V C -0.175 175.726 176.094 -0.322 0.000 1.187 153 V CA -0.241 61.861 62.300 -0.330 0.000 0.999 153 V CB 1.080 32.790 31.823 -0.188 0.000 1.049 153 V HN 2.150 nan 8.190 nan 0.000 0.431 154 V N -0.146 119.711 119.914 -0.095 0.000 3.102 154 V HA 0.813 4.928 4.120 -0.008 0.000 0.312 154 V C -0.671 175.438 176.094 0.025 0.000 1.135 154 V CA -0.867 61.429 62.300 -0.007 0.000 1.022 154 V CB 2.024 33.917 31.823 0.116 0.000 1.056 154 V HN 1.256 nan 8.190 nan 0.000 0.436 155 K N 1.534 121.950 120.400 0.026 0.000 2.397 155 K HA 0.795 5.110 4.320 -0.008 0.000 0.253 155 K C -1.242 175.375 176.600 0.028 0.000 0.932 155 K CA -0.623 55.683 56.287 0.032 0.000 0.795 155 K CB 2.234 34.737 32.500 0.005 0.000 1.159 155 K HN 1.173 nan 8.250 nan 0.000 0.424 156 V N 1.468 121.407 119.914 0.042 0.000 2.823 156 V HA 0.604 4.719 4.120 -0.008 0.000 0.312 156 V C -1.095 174.989 176.094 -0.017 0.000 1.072 156 V CA -1.222 61.072 62.300 -0.008 0.000 0.937 156 V CB 1.569 33.373 31.823 -0.032 0.000 1.013 156 V HN 0.687 nan 8.190 nan 0.000 0.430 157 L N 4.490 125.626 121.223 -0.143 0.000 2.289 157 L HA 0.696 5.031 4.340 -0.008 0.000 0.285 157 L C -0.531 176.115 176.870 -0.374 0.000 1.049 157 L CA -0.112 54.577 54.840 -0.252 0.000 0.804 157 L CB 0.713 42.524 42.059 -0.413 0.000 1.195 157 L HN 0.698 nan 8.230 nan 0.000 0.428 158 I N 5.242 125.668 120.570 -0.241 0.000 2.439 158 I HA 0.277 4.442 4.170 -0.008 0.000 0.285 158 I C -0.713 175.345 176.117 -0.099 0.000 1.021 158 I CA -0.607 60.557 61.300 -0.227 0.000 1.091 158 I CB 1.191 39.053 38.000 -0.230 0.000 1.242 158 I HN 0.517 nan 8.210 nan 0.000 0.439 159 W N 0.000 121.311 121.300 0.018 0.000 2.388 159 W HA 0.000 4.680 4.660 0.033 0.000 0.303 159 W CA 0.000 57.355 57.345 0.017 0.000 1.226 159 W CB 0.000 29.465 29.460 0.008 0.000 1.126 159 W HN 0.000 nan 8.180 nan 0.000 0.535