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 1rhf_1_B DATA FIRST_RESID 7 DATA SEQUENCE GAPVKLTVSQ GQPVKLNcSV EGXEEPDIQW VKDGAVVQNL DQLYIPVSEQ DATA SEQUENCE HWIGFLSLKS VERSDAGRYW cQVEDGGETE ISQPVWLTVE GVPFFTVEPK DATA SEQUENCE DLAVPPNAPF QLScEAVGPP EPVTIVWWRG TTKIGGPAPS PSVLNVTGVT DATA SEQUENCE QSTXFScEAH NLKGLASSRT ATVHLQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 7 G C 0.000 174.852 174.900 -0.080 0.000 0.946 7 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 8 A N 2.416 125.184 122.820 -0.086 0.000 2.978 8 A HA 0.754 5.075 4.320 0.001 0.000 0.341 8 A C -2.571 174.926 177.584 -0.144 0.000 1.105 8 A CA -1.157 50.809 52.037 -0.118 0.000 0.819 8 A CB 0.544 19.498 19.000 -0.077 0.000 1.080 8 A HN 0.204 nan 8.150 nan 0.000 0.476 9 P HA 0.141 nan 4.420 nan 0.000 0.271 9 P C 0.184 177.338 177.300 -0.243 0.000 1.218 9 P CA 0.144 63.076 63.100 -0.281 0.000 0.780 9 P CB 1.370 32.638 31.700 -0.720 0.000 0.901 10 V N 3.179 123.043 119.914 -0.082 0.000 2.546 10 V HA 0.213 4.333 4.120 0.001 0.000 0.284 10 V C 0.028 176.123 176.094 0.002 0.000 1.050 10 V CA -0.359 61.925 62.300 -0.028 0.000 0.981 10 V CB 0.225 32.075 31.823 0.045 0.000 0.990 10 V HN 0.419 nan 8.190 nan 0.000 0.474 11 K N 6.504 126.903 120.400 -0.000 0.000 2.339 11 K HA 0.528 4.848 4.320 0.001 0.000 0.264 11 K C -1.241 175.405 176.600 0.076 0.000 0.986 11 K CA -0.603 55.723 56.287 0.064 0.000 0.866 11 K CB 1.862 34.375 32.500 0.020 0.000 1.103 11 K HN 0.556 nan 8.250 nan 0.000 0.441 12 L N 2.205 123.493 121.223 0.107 0.000 2.313 12 L HA 0.403 4.744 4.340 0.001 0.000 0.283 12 L C -0.931 175.974 176.870 0.057 0.000 1.013 12 L CA 0.124 55.002 54.840 0.063 0.000 0.816 12 L CB 2.013 44.097 42.059 0.042 0.000 1.236 12 L HN 0.496 nan 8.230 nan 0.000 0.419 13 T N 4.392 118.967 114.554 0.034 0.000 2.792 13 T HA 0.745 5.096 4.350 0.001 0.000 0.280 13 T C -0.879 173.823 174.700 0.003 0.000 0.990 13 T CA -0.429 61.686 62.100 0.025 0.000 0.960 13 T CB 1.492 70.376 68.868 0.027 0.000 0.939 13 T HN 0.347 nan 8.240 nan 0.000 0.439 14 V N 2.126 122.037 119.914 -0.006 0.000 2.925 14 V HA 0.522 4.643 4.120 0.001 0.000 0.311 14 V C 0.031 176.114 176.094 -0.019 0.000 1.104 14 V CA -0.984 61.303 62.300 -0.021 0.000 0.954 14 V CB 2.439 34.237 31.823 -0.042 0.000 1.022 14 V HN 0.908 nan 8.190 nan 0.000 0.427 15 S N 1.931 117.620 115.700 -0.019 0.000 2.584 15 S HA 0.330 4.801 4.470 0.001 0.000 0.273 15 S C -0.097 174.490 174.600 -0.022 0.000 1.311 15 S CA -0.515 57.675 58.200 -0.017 0.000 1.034 15 S CB 0.803 63.995 63.200 -0.013 0.000 0.939 15 S HN 0.740 nan 8.310 nan 0.000 0.513 16 Q N 0.383 120.172 119.800 -0.019 0.000 2.304 16 Q HA 0.266 4.607 4.340 0.001 0.000 0.301 16 Q C 1.292 177.280 176.000 -0.019 0.000 1.063 16 Q CA 1.058 56.849 55.803 -0.020 0.000 0.947 16 Q CB 0.163 28.893 28.738 -0.013 0.000 1.201 16 Q HN 1.102 nan 8.270 nan 0.000 0.389 17 G N 1.363 110.149 108.800 -0.024 0.000 2.176 17 G HA2 -0.217 3.743 3.960 0.001 0.000 0.253 17 G HA3 -0.217 3.743 3.960 0.001 0.000 0.253 17 G C -0.001 174.882 174.900 -0.028 0.000 0.979 17 G CA -0.246 44.840 45.100 -0.023 0.000 0.641 17 G HN 0.480 nan 8.290 nan 0.000 0.530 18 Q N 0.878 120.658 119.800 -0.034 0.000 2.214 18 Q HA 0.504 4.845 4.340 0.001 0.000 0.251 18 Q C -2.268 173.700 176.000 -0.054 0.000 0.936 18 Q CA -1.726 54.054 55.803 -0.038 0.000 0.894 18 Q CB 2.136 30.853 28.738 -0.035 0.000 1.252 18 Q HN 0.337 nan 8.270 nan 0.000 0.448 19 P HA 0.326 nan 4.420 nan 0.000 0.279 19 P C -0.825 176.415 177.300 -0.099 0.000 1.252 19 P CA -0.374 62.678 63.100 -0.080 0.000 0.811 19 P CB 1.365 33.025 31.700 -0.066 0.000 1.035 20 V N 1.175 121.001 119.914 -0.147 0.000 3.120 20 V HA 0.426 4.546 4.120 0.001 0.000 0.303 20 V C -1.486 174.440 176.094 -0.280 0.000 1.238 20 V CA -0.816 61.376 62.300 -0.178 0.000 1.008 20 V CB 2.554 34.272 31.823 -0.174 0.000 1.064 20 V HN 0.451 nan 8.190 nan 0.000 0.434 21 K N 5.731 125.943 120.400 -0.313 0.000 2.426 21 K HA 0.621 4.941 4.320 0.001 0.000 0.254 21 K C -1.437 174.867 176.600 -0.493 0.000 0.936 21 K CA -0.584 55.369 56.287 -0.557 0.000 0.801 21 K CB 2.252 34.353 32.500 -0.665 0.000 1.139 21 K HN 0.523 nan 8.250 nan 0.000 0.424 22 L N 2.551 123.405 121.223 -0.616 0.000 2.343 22 L HA 0.419 4.760 4.340 0.001 0.000 0.275 22 L C 0.005 176.794 176.870 -0.134 0.000 1.056 22 L CA -0.886 53.717 54.840 -0.394 0.000 0.804 22 L CB 1.011 42.686 42.059 -0.640 0.000 1.203 22 L HN 0.735 nan 8.230 nan 0.000 0.440 23 N N 0.344 119.209 118.700 0.276 0.000 2.321 23 N HA 0.732 5.473 4.740 0.001 0.000 0.290 23 N C -0.979 174.884 175.510 0.587 0.000 1.212 23 N CA -0.801 52.593 53.050 0.573 0.000 0.767 23 N CB 1.984 40.762 38.487 0.485 0.000 1.494 23 N HN 0.744 nan 8.380 nan 0.000 0.479 24 c N -1.574 117.298 118.600 0.452 0.000 3.080 24 c HA 0.921 5.492 4.570 0.001 0.000 0.307 24 c C -0.884 173.309 174.090 0.173 0.000 1.311 24 c CA -0.700 55.737 56.329 0.179 0.000 1.533 24 c CB 1.120 43.514 42.510 -0.193 0.000 1.970 24 c HN 0.704 nan 8.230 nan 0.000 0.467 25 S N 0.504 116.280 115.700 0.128 0.000 2.500 25 S HA 0.786 5.257 4.470 0.001 0.000 0.301 25 S C -0.896 173.774 174.600 0.117 0.000 1.092 25 S CA -0.486 57.802 58.200 0.147 0.000 1.030 25 S CB 1.638 64.922 63.200 0.139 0.000 1.031 25 S HN 0.841 nan 8.310 nan 0.000 0.483 26 V N 3.176 123.182 119.914 0.153 0.000 2.483 26 V HA 0.499 4.620 4.120 0.001 0.000 0.297 26 V C -0.463 175.719 176.094 0.146 0.000 1.027 26 V CA -0.601 61.757 62.300 0.098 0.000 0.855 26 V CB 1.626 33.459 31.823 0.018 0.000 0.995 26 V HN 0.896 nan 8.190 nan 0.000 0.424 27 E N 2.554 122.809 120.200 0.092 0.000 2.312 27 E HA 0.804 5.155 4.350 0.001 0.000 0.267 27 E C 0.104 176.689 176.600 -0.024 0.000 0.894 27 E CA -0.386 56.048 56.400 0.057 0.000 0.773 27 E CB 2.623 32.422 29.700 0.166 0.000 1.241 27 E HN 1.082 nan 8.360 nan 0.000 0.432 31 E N 2.375 122.560 120.200 -0.026 0.000 3.935 31 E HA 0.220 4.571 4.350 0.001 0.000 0.226 31 E C -2.490 173.891 176.600 -0.365 0.000 1.220 31 E CA -1.334 54.991 56.400 -0.124 0.000 1.226 31 E CB 0.925 30.613 29.700 -0.020 0.000 1.237 31 E HN -0.042 nan 8.360 nan 0.000 0.417 32 P HA 0.154 nan 4.420 nan 0.000 0.275 32 P C -0.627 176.303 177.300 -0.617 0.000 1.227 32 P CA -0.243 62.503 63.100 -0.591 0.000 0.781 32 P CB 1.117 32.419 31.700 -0.663 0.000 0.906 33 D N 2.843 122.998 120.400 -0.408 0.000 2.411 33 D HA 0.277 4.917 4.640 0.001 0.000 0.225 33 D C -0.346 175.703 176.300 -0.418 0.000 1.156 33 D CA -0.368 53.406 54.000 -0.375 0.000 0.874 33 D CB -0.111 40.549 40.800 -0.234 0.000 1.034 33 D HN 0.226 nan 8.370 nan 0.000 0.502 34 I N 3.003 123.203 120.570 -0.618 0.000 2.353 34 I HA 0.219 4.390 4.170 0.001 0.000 0.293 34 I C 0.461 176.156 176.117 -0.703 0.000 0.992 34 I CA -0.504 60.410 61.300 -0.642 0.000 1.268 34 I CB 1.325 38.913 38.000 -0.686 0.000 1.387 34 I HN 0.123 nan 8.210 nan 0.000 0.478 35 Q N 4.439 124.024 119.800 -0.359 0.000 2.365 35 Q HA 0.365 4.706 4.340 0.001 0.000 0.269 35 Q C -1.604 174.347 176.000 -0.082 0.000 1.061 35 Q CA -0.768 54.954 55.803 -0.135 0.000 0.816 35 Q CB 2.328 31.018 28.738 -0.080 0.000 1.325 35 Q HN 0.472 nan 8.270 nan 0.000 0.446 36 W N 1.552 122.909 121.300 0.095 0.000 2.261 36 W HA 0.429 5.090 4.660 0.001 0.000 0.323 36 W C -0.489 175.936 176.519 -0.156 0.000 1.243 36 W CA -0.219 57.138 57.345 0.021 0.000 1.210 36 W CB 0.957 30.479 29.460 0.103 0.000 1.149 36 W HN 0.259 nan 8.180 nan 0.000 0.562 37 V N 3.444 123.294 119.914 -0.107 0.000 2.656 37 V HA 0.400 4.520 4.120 0.001 0.000 0.307 37 V C -0.503 175.202 176.094 -0.648 0.000 1.051 37 V CA -1.617 60.365 62.300 -0.530 0.000 0.893 37 V CB 1.707 32.846 31.823 -1.140 0.000 0.999 37 V HN 0.395 nan 8.190 nan 0.000 0.426 38 K N 2.697 122.745 120.400 -0.586 0.000 2.450 38 K HA 0.367 4.688 4.320 0.001 0.000 0.257 38 K C -0.689 175.605 176.600 -0.510 0.000 0.953 38 K CA -0.423 55.425 56.287 -0.731 0.000 0.844 38 K CB 0.965 32.988 32.500 -0.795 0.000 1.103 38 K HN 0.784 nan 8.250 nan 0.000 0.429 39 D N 3.634 123.813 120.400 -0.368 0.000 2.708 39 D HA -0.211 4.430 4.640 0.001 0.000 0.236 39 D C 0.699 176.988 176.300 -0.018 0.000 1.146 39 D CA 1.807 55.758 54.000 -0.082 0.000 0.662 39 D CB -1.173 39.543 40.800 -0.140 0.000 1.059 39 D HN 1.097 nan 8.370 nan 0.000 0.428 40 G N -1.618 107.172 108.800 -0.017 0.000 2.234 40 G HA2 -0.075 3.885 3.960 0.001 0.000 0.235 40 G HA3 -0.075 3.885 3.960 0.001 0.000 0.235 40 G C 0.352 175.219 174.900 -0.055 0.000 0.997 40 G CA 0.414 45.565 45.100 0.085 0.000 0.623 40 G HN 1.277 nan 8.290 nan 0.000 0.514 41 A N 0.489 123.218 122.820 -0.153 0.000 2.304 41 A HA 0.807 5.127 4.320 0.001 0.000 0.323 41 A C 0.487 177.973 177.584 -0.163 0.000 1.195 41 A CA -0.043 51.919 52.037 -0.124 0.000 0.826 41 A CB 1.667 20.608 19.000 -0.099 0.000 1.184 41 A HN 1.195 nan 8.150 nan 0.000 0.496 42 V N 2.330 122.182 119.914 -0.105 0.000 2.788 42 V HA 0.045 4.166 4.120 0.001 0.000 0.307 42 V C 0.472 176.543 176.094 -0.039 0.000 1.069 42 V CA 0.158 62.414 62.300 -0.072 0.000 1.173 42 V CB 1.052 32.855 31.823 -0.034 0.000 0.925 42 V HN 0.567 nan 8.190 nan 0.000 0.492 43 V N 4.792 124.714 119.914 0.014 0.000 2.407 43 V HA 0.229 4.349 4.120 0.001 0.000 0.278 43 V C 0.469 176.601 176.094 0.063 0.000 1.037 43 V CA -0.102 62.221 62.300 0.038 0.000 0.900 43 V CB 1.351 33.227 31.823 0.088 0.000 0.983 43 V HN 0.958 nan 8.190 nan 0.000 0.459 44 Q N 3.127 122.947 119.800 0.033 0.000 2.481 44 Q HA 0.163 4.504 4.340 0.001 0.000 0.219 44 Q C 1.619 177.638 176.000 0.032 0.000 0.920 44 Q CA 1.325 57.149 55.803 0.036 0.000 0.915 44 Q CB 0.184 28.932 28.738 0.017 0.000 1.057 44 Q HN 0.839 nan 8.270 nan 0.000 0.581 45 N N -1.142 117.566 118.700 0.012 0.000 2.388 45 N HA 0.180 4.921 4.740 0.001 0.000 0.176 45 N C -0.470 175.033 175.510 -0.012 0.000 1.062 45 N CA -0.103 52.948 53.050 0.002 0.000 0.895 45 N CB 0.653 39.137 38.487 -0.005 0.000 1.018 45 N HN 0.071 nan 8.380 nan 0.000 0.456 46 L N 1.673 122.880 121.223 -0.026 0.000 2.456 46 L HA 0.066 4.407 4.340 0.001 0.000 0.272 46 L C -0.173 176.658 176.870 -0.066 0.000 1.189 46 L CA -0.317 54.484 54.840 -0.065 0.000 0.846 46 L CB 0.299 42.292 42.059 -0.111 0.000 1.111 46 L HN 0.087 nan 8.230 nan 0.000 0.475 47 D N 3.331 123.684 120.400 -0.080 0.000 2.554 47 D HA 0.012 4.652 4.640 0.001 0.000 0.251 47 D C -0.147 176.093 176.300 -0.101 0.000 1.213 47 D CA 0.778 54.738 54.000 -0.066 0.000 0.900 47 D CB 0.236 40.998 40.800 -0.064 0.000 1.135 47 D HN 0.387 nan 8.370 nan 0.000 0.522 48 Q N 1.373 121.135 119.800 -0.064 0.000 2.312 48 Q HA 0.648 4.989 4.340 0.001 0.000 0.263 48 Q C -0.872 175.003 176.000 -0.209 0.000 0.995 48 Q CA -0.949 54.778 55.803 -0.127 0.000 0.853 48 Q CB 2.490 31.221 28.738 -0.012 0.000 1.300 48 Q HN 0.318 nan 8.270 nan 0.000 0.448 49 L N 2.420 123.467 121.223 -0.294 0.000 2.408 49 L HA 0.534 4.874 4.340 0.001 0.000 0.268 49 L C -2.018 174.610 176.870 -0.403 0.000 0.986 49 L CA -0.428 54.272 54.840 -0.232 0.000 0.820 49 L CB 1.512 43.591 42.059 0.033 0.000 1.303 49 L HN 0.568 nan 8.230 nan 0.000 0.411 50 Y N 5.765 126.234 120.300 0.281 0.000 2.338 50 Y HA 0.682 5.232 4.550 0.001 0.000 0.333 50 Y C -0.382 175.724 175.900 0.343 0.000 0.968 50 Y CA -0.877 57.441 58.100 0.363 0.000 1.123 50 Y CB 1.905 40.584 38.460 0.366 0.000 1.165 50 Y HN 0.553 nan 8.280 nan 0.000 0.452 51 I N 4.106 124.889 120.570 0.355 0.000 2.619 51 I HA 0.721 4.892 4.170 0.001 0.000 0.292 51 I C -3.123 172.731 176.117 -0.439 0.000 1.100 51 I CA -2.883 58.385 61.300 -0.053 0.000 1.043 51 I CB 2.746 40.706 38.000 -0.067 0.000 1.239 51 I HN 0.151 nan 8.210 nan 0.000 0.420 52 P HA 0.165 nan 4.420 nan 0.000 0.287 52 P C 0.567 177.572 177.300 -0.492 0.000 1.281 52 P CA -0.325 62.058 63.100 -1.195 0.000 0.781 52 P CB 1.674 32.610 31.700 -1.272 0.000 0.903 53 V N 1.701 121.440 119.914 -0.292 0.000 2.492 53 V HA 0.107 4.227 4.120 0.001 0.000 0.241 53 V C 0.794 176.827 176.094 -0.101 0.000 1.041 53 V CA 1.719 63.933 62.300 -0.143 0.000 1.057 53 V CB -0.762 31.020 31.823 -0.068 0.000 0.711 53 V HN 0.677 nan 8.190 nan 0.000 0.468 54 S N -0.836 114.839 115.700 -0.041 0.000 2.840 54 S HA 0.571 5.042 4.470 0.001 0.000 0.307 54 S C -0.728 173.910 174.600 0.063 0.000 1.180 54 S CA -0.563 57.657 58.200 0.033 0.000 0.846 54 S CB 1.639 64.901 63.200 0.103 0.000 1.233 54 S HN 0.375 nan 8.310 nan 0.000 0.548 55 E N 1.087 121.343 120.200 0.094 0.000 2.376 55 E HA 0.218 4.569 4.350 0.001 0.000 0.266 55 E C -0.215 176.390 176.600 0.008 0.000 1.009 55 E CA 0.564 57.002 56.400 0.063 0.000 0.902 55 E CB -0.073 29.657 29.700 0.050 0.000 0.972 55 E HN 0.547 nan 8.360 nan 0.000 0.439 56 Q N 1.731 121.534 119.800 0.005 0.000 2.480 56 Q HA -0.287 4.054 4.340 0.001 0.000 0.265 56 Q C -0.981 174.817 176.000 -0.337 0.000 1.072 56 Q CA 0.994 56.728 55.803 -0.115 0.000 1.018 56 Q CB -2.026 26.581 28.738 -0.219 0.000 1.433 56 Q HN 0.623 nan 8.270 nan 0.000 0.513 57 H N -1.814 117.376 119.070 0.201 0.000 2.924 57 H HA 0.468 5.025 4.556 0.001 0.000 0.333 57 H C -1.011 174.413 175.328 0.161 0.000 0.979 57 H CA -0.509 55.642 56.048 0.171 0.000 1.326 57 H CB 0.721 30.522 29.762 0.064 0.000 1.600 57 H HN 0.108 nan 8.280 nan 0.000 0.520 58 W N 3.198 124.569 121.300 0.119 0.000 2.781 58 W HA 0.635 5.296 4.660 0.001 0.000 0.345 58 W C -0.627 175.960 176.519 0.114 0.000 1.085 58 W CA -0.661 56.745 57.345 0.101 0.000 1.198 58 W CB 1.278 30.782 29.460 0.073 0.000 1.423 58 W HN 0.331 nan 8.180 nan 0.000 0.532 59 I N 2.072 122.845 120.570 0.338 0.000 2.474 59 I HA 0.627 4.797 4.170 0.001 0.000 0.294 59 I C 0.560 176.917 176.117 0.399 0.000 1.005 59 I CA -0.884 60.591 61.300 0.291 0.000 1.113 59 I CB 1.534 39.641 38.000 0.177 0.000 1.289 59 I HN 0.499 nan 8.210 nan 0.000 0.436 60 G N 4.491 113.546 108.800 0.425 0.000 2.417 60 G HA2 0.682 4.642 3.960 0.001 0.000 0.334 60 G HA3 0.682 4.642 3.960 0.001 0.000 0.334 60 G C -1.704 173.658 174.900 0.770 0.000 1.150 60 G CA -0.229 45.219 45.100 0.579 0.000 0.923 60 G HN 0.338 nan 8.290 nan 0.000 0.485 61 F N 0.869 121.099 119.950 0.468 0.000 2.561 61 F HA 0.682 5.210 4.527 0.001 0.000 0.313 61 F C -1.239 174.535 175.800 -0.044 0.000 1.126 61 F CA -1.275 56.852 58.000 0.212 0.000 0.918 61 F CB 2.436 41.464 39.000 0.047 0.000 1.199 61 F HN 0.409 nan 8.300 nan 0.000 0.444 62 L N 4.244 125.026 121.223 -0.734 0.000 2.439 62 L HA 0.652 4.992 4.340 0.001 0.000 0.270 62 L C -1.243 175.152 176.870 -0.792 0.000 0.972 62 L CA -0.021 54.283 54.840 -0.893 0.000 0.836 62 L CB 2.080 43.170 42.059 -1.615 0.000 1.255 62 L HN 0.487 nan 8.230 nan 0.000 0.404 63 S N 5.482 120.865 115.700 -0.528 0.000 2.451 63 S HA 0.786 5.257 4.470 0.001 0.000 0.301 63 S C -0.791 173.622 174.600 -0.311 0.000 1.116 63 S CA -0.447 57.505 58.200 -0.413 0.000 1.093 63 S CB 1.249 64.295 63.200 -0.257 0.000 1.017 63 S HN 0.424 nan 8.310 nan 0.000 0.482 64 L N 3.345 124.394 121.223 -0.291 0.000 2.313 64 L HA 0.470 4.810 4.340 0.001 0.000 0.283 64 L C 0.054 176.833 176.870 -0.151 0.000 1.013 64 L CA -0.290 54.425 54.840 -0.209 0.000 0.816 64 L CB 1.195 43.118 42.059 -0.226 0.000 1.236 64 L HN 0.461 nan 8.230 nan 0.000 0.419 65 K N 1.635 121.969 120.400 -0.109 0.000 2.172 65 K HA 0.423 4.744 4.320 0.001 0.000 0.276 65 K C 0.190 176.747 176.600 -0.071 0.000 1.013 65 K CA -0.321 55.919 56.287 -0.079 0.000 0.913 65 K CB 1.133 33.597 32.500 -0.060 0.000 1.055 65 K HN 0.717 nan 8.250 nan 0.000 0.461 66 S N -0.208 115.455 115.700 -0.061 0.000 3.272 66 S HA -0.141 4.330 4.470 0.001 0.000 0.355 66 S C 0.069 174.638 174.600 -0.051 0.000 0.875 66 S CA 0.059 58.230 58.200 -0.049 0.000 1.357 66 S CB -2.320 60.858 63.200 -0.037 0.000 1.069 66 S HN 0.550 nan 8.310 nan 0.000 0.561 67 V N -0.574 119.305 119.914 -0.058 0.000 2.740 67 V HA 0.742 4.862 4.120 0.001 0.000 0.303 67 V C 0.523 176.590 176.094 -0.044 0.000 1.054 67 V CA -0.311 61.955 62.300 -0.057 0.000 1.106 67 V CB 1.022 32.806 31.823 -0.066 0.000 0.957 67 V HN 0.762 nan 8.190 nan 0.000 0.486 68 E N 2.870 123.043 120.200 -0.045 0.000 2.355 68 E HA 0.489 4.840 4.350 0.001 0.000 0.261 68 E C 0.843 177.405 176.600 -0.063 0.000 0.943 68 E CA -0.973 55.397 56.400 -0.049 0.000 0.806 68 E CB 1.620 31.291 29.700 -0.048 0.000 1.286 68 E HN 0.628 nan 8.360 nan 0.000 0.424 69 R N 0.103 120.546 120.500 -0.095 0.000 2.127 69 R HA -0.129 4.212 4.340 0.001 0.000 0.238 69 R C 1.970 178.202 176.300 -0.113 0.000 1.134 69 R CA 1.812 57.836 56.100 -0.127 0.000 0.975 69 R CB -0.184 29.973 30.300 -0.238 0.000 0.865 69 R HN 0.492 nan 8.270 nan 0.000 0.447 70 S N 0.522 116.160 115.700 -0.103 0.000 2.428 70 S HA -0.095 4.376 4.470 0.001 0.000 0.230 70 S C 1.247 175.822 174.600 -0.043 0.000 1.014 70 S CA 1.011 59.161 58.200 -0.082 0.000 0.957 70 S CB 0.016 63.172 63.200 -0.074 0.000 0.784 70 S HN 0.184 nan 8.310 nan 0.000 0.499 71 D N 2.562 122.951 120.400 -0.018 0.000 2.310 71 D HA 0.201 4.842 4.640 0.001 0.000 0.212 71 D C 0.999 177.369 176.300 0.116 0.000 0.965 71 D CA 0.795 54.823 54.000 0.046 0.000 0.879 71 D CB -0.462 40.343 40.800 0.008 0.000 0.921 71 D HN 0.608 nan 8.370 nan 0.000 0.510 72 A N 0.250 123.098 122.820 0.046 0.000 2.483 72 A HA 0.490 4.811 4.320 0.001 0.000 0.238 72 A C 0.972 178.587 177.584 0.052 0.000 1.070 72 A CA 0.870 52.947 52.037 0.066 0.000 0.770 72 A CB 0.347 19.348 19.000 0.002 0.000 1.008 72 A HN 0.293 nan 8.150 nan 0.000 0.497 73 G N 1.021 109.872 108.800 0.085 0.000 2.356 73 G HA2 0.383 4.344 3.960 0.001 0.000 0.288 73 G HA3 0.383 4.344 3.960 0.001 0.000 0.288 73 G C -1.232 173.647 174.900 -0.035 0.000 1.302 73 G CA -1.093 43.953 45.100 -0.091 0.000 0.887 73 G HN 0.841 nan 8.290 nan 0.000 0.521 74 R N -0.082 120.314 120.500 -0.174 0.000 2.229 74 R HA 0.547 4.887 4.340 0.001 0.000 0.328 74 R C -1.369 175.039 176.300 0.179 0.000 1.009 74 R CA -0.379 55.757 56.100 0.059 0.000 0.864 74 R CB 1.123 31.420 30.300 -0.005 0.000 1.085 74 R HN 0.449 nan 8.270 nan 0.000 0.453 75 Y N 2.429 122.963 120.300 0.390 0.000 2.429 75 Y HA 0.471 5.022 4.550 0.001 0.000 0.342 75 Y C -0.202 176.096 175.900 0.663 0.000 1.004 75 Y CA -0.578 57.740 58.100 0.362 0.000 1.075 75 Y CB 1.447 40.073 38.460 0.277 0.000 1.214 75 Y HN 0.698 nan 8.280 nan 0.000 0.455 76 W N 0.459 122.060 121.300 0.501 0.000 3.005 76 W HA 0.725 5.386 4.660 0.001 0.000 0.343 76 W C -2.355 174.128 176.519 -0.060 0.000 1.243 76 W CA -1.461 56.014 57.345 0.217 0.000 1.186 76 W CB 0.295 29.836 29.460 0.135 0.000 1.453 76 W HN 0.526 nan 8.180 nan 0.000 0.575 77 c N 2.743 121.279 118.600 -0.106 0.000 2.358 77 c HA 0.747 5.318 4.570 0.001 0.000 0.342 77 c C 0.007 174.100 174.090 0.005 0.000 1.234 77 c CA -0.313 55.820 56.329 -0.327 0.000 1.969 77 c CB 0.834 43.024 42.510 -0.533 0.000 2.346 77 c HN 0.623 nan 8.230 nan 0.000 0.525 78 Q N 1.777 121.536 119.800 -0.068 0.000 2.496 78 Q HA 0.902 5.242 4.340 0.001 0.000 0.286 78 Q C -1.028 174.908 176.000 -0.108 0.000 1.103 78 Q CA -0.652 55.151 55.803 0.000 0.000 0.813 78 Q CB 1.811 30.595 28.738 0.076 0.000 1.444 78 Q HN 0.637 nan 8.270 nan 0.000 0.443 79 V N -2.642 117.218 119.914 -0.090 0.000 3.141 79 V HA 0.610 4.731 4.120 0.001 0.000 0.312 79 V C -0.986 175.050 176.094 -0.097 0.000 1.157 79 V CA -1.063 61.155 62.300 -0.137 0.000 1.041 79 V CB 1.909 33.632 31.823 -0.166 0.000 1.071 79 V HN 0.950 nan 8.190 nan 0.000 0.441 80 E N 0.360 120.493 120.200 -0.112 0.000 2.277 80 E HA 0.390 4.741 4.350 0.001 0.000 0.274 80 E C -0.780 175.773 176.600 -0.078 0.000 1.022 80 E CA -0.288 56.063 56.400 -0.082 0.000 0.853 80 E CB 0.588 30.238 29.700 -0.083 0.000 1.086 80 E HN 0.845 nan 8.360 nan 0.000 0.397 81 D N 1.496 121.862 120.400 -0.056 0.000 2.705 81 D HA -0.157 4.484 4.640 0.001 0.000 0.240 81 D C 1.111 177.380 176.300 -0.053 0.000 1.137 81 D CA 0.852 54.822 54.000 -0.050 0.000 0.677 81 D CB -1.053 39.716 40.800 -0.053 0.000 1.049 81 D HN 0.784 nan 8.370 nan 0.000 0.427 82 G N 0.461 109.234 108.800 -0.046 0.000 2.703 82 G HA2 -0.020 3.941 3.960 0.001 0.000 0.222 82 G HA3 -0.020 3.941 3.960 0.001 0.000 0.222 82 G C 1.341 176.215 174.900 -0.044 0.000 1.183 82 G CA 1.851 46.924 45.100 -0.045 0.000 0.775 82 G HN 1.461 nan 8.290 nan 0.000 0.615 83 G N -0.727 108.052 108.800 -0.035 0.000 2.512 83 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 83 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 83 G C 0.335 175.220 174.900 -0.026 0.000 1.199 83 G CA 0.485 45.567 45.100 -0.031 0.000 0.941 83 G HN 0.463 nan 8.290 nan 0.000 0.569 84 E N 1.334 121.519 120.200 -0.024 0.000 2.423 84 E HA 0.271 4.622 4.350 0.001 0.000 0.198 84 E C 0.872 177.460 176.600 -0.019 0.000 1.038 84 E CA 0.227 56.615 56.400 -0.019 0.000 1.011 84 E CB -0.064 29.627 29.700 -0.014 0.000 1.118 84 E HN 0.462 nan 8.360 nan 0.000 0.451 85 T N 2.289 116.827 114.554 -0.027 0.000 2.933 85 T HA -0.047 4.304 4.350 0.001 0.000 0.306 85 T C 0.388 175.080 174.700 -0.013 0.000 1.045 85 T CA 0.571 62.654 62.100 -0.028 0.000 1.143 85 T CB 0.577 69.416 68.868 -0.047 0.000 1.003 85 T HN -0.043 nan 8.240 nan 0.000 0.540 86 E N 3.451 123.652 120.200 0.001 0.000 2.089 86 E HA 0.308 4.659 4.350 0.001 0.000 0.284 86 E C -0.246 176.370 176.600 0.026 0.000 1.023 86 E CA -0.153 56.258 56.400 0.018 0.000 0.819 86 E CB 0.861 30.584 29.700 0.037 0.000 1.076 86 E HN 0.501 nan 8.360 nan 0.000 0.396 87 I N 1.857 122.439 120.570 0.019 0.000 2.474 87 I HA 0.114 4.285 4.170 0.001 0.000 0.294 87 I C 0.815 176.955 176.117 0.038 0.000 1.005 87 I CA -0.793 60.523 61.300 0.026 0.000 1.113 87 I CB 1.740 39.749 38.000 0.015 0.000 1.289 87 I HN 0.321 nan 8.210 nan 0.000 0.436 88 S N 5.262 120.996 115.700 0.057 0.000 2.576 88 S HA 0.153 4.624 4.470 0.001 0.000 0.272 88 S C 0.120 174.768 174.600 0.081 0.000 1.352 88 S CA -0.706 57.536 58.200 0.071 0.000 1.021 88 S CB 0.687 63.944 63.200 0.095 0.000 0.887 88 S HN 0.511 nan 8.310 nan 0.000 0.542 89 Q N 1.548 121.393 119.800 0.075 0.000 2.432 89 Q HA 0.276 4.617 4.340 0.001 0.000 0.264 89 Q C -2.134 173.962 176.000 0.159 0.000 1.035 89 Q CA -1.326 54.521 55.803 0.073 0.000 0.908 89 Q CB -0.495 28.263 28.738 0.033 0.000 1.280 89 Q HN 0.552 nan 8.270 nan 0.000 0.455 90 P HA -0.002 nan 4.420 nan 0.000 0.268 90 P C -0.774 176.771 177.300 0.408 0.000 1.208 90 P CA -0.015 63.325 63.100 0.399 0.000 0.777 90 P CB 0.451 32.412 31.700 0.435 0.000 0.875 91 V N 2.889 123.121 119.914 0.529 0.000 2.347 91 V HA 0.178 4.299 4.120 0.001 0.000 0.280 91 V C -0.503 175.969 176.094 0.631 0.000 1.021 91 V CA -0.461 62.111 62.300 0.453 0.000 0.847 91 V CB 0.405 32.431 31.823 0.339 0.000 0.990 91 V HN 0.513 nan 8.190 nan 0.000 0.444 92 W N 5.756 127.176 121.300 0.200 0.000 2.416 92 W HA 0.462 5.123 4.660 0.001 0.000 0.318 92 W C -0.151 176.454 176.519 0.143 0.000 1.150 92 W CA -1.159 56.297 57.345 0.185 0.000 1.392 92 W CB 0.590 30.124 29.460 0.122 0.000 1.311 92 W HN 0.367 nan 8.180 nan 0.000 0.436 93 L N 4.531 125.960 121.223 0.343 0.000 2.281 93 L HA 0.453 4.794 4.340 0.001 0.000 0.285 93 L C 0.213 177.173 176.870 0.149 0.000 1.074 93 L CA 0.577 55.526 54.840 0.182 0.000 0.817 93 L CB 0.633 42.742 42.059 0.083 0.000 1.168 93 L HN 0.169 nan 8.230 nan 0.000 0.434 94 T N 4.699 119.317 114.554 0.108 0.000 2.797 94 T HA 0.547 4.898 4.350 0.001 0.000 0.279 94 T C -0.732 173.987 174.700 0.033 0.000 0.991 94 T CA -0.372 61.772 62.100 0.074 0.000 0.979 94 T CB 1.407 70.328 68.868 0.087 0.000 0.943 94 T HN 0.334 nan 8.240 nan 0.000 0.444 95 V N 4.956 124.877 119.914 0.011 0.000 2.347 95 V HA 0.344 4.465 4.120 0.001 0.000 0.280 95 V C 0.388 176.475 176.094 -0.011 0.000 1.021 95 V CA -0.854 61.441 62.300 -0.009 0.000 0.847 95 V CB 1.037 32.846 31.823 -0.024 0.000 0.990 95 V HN 0.899 nan 8.190 nan 0.000 0.444 96 E N 4.359 124.554 120.200 -0.008 0.000 2.242 96 E HA 0.818 5.169 4.350 0.001 0.000 0.275 96 E C 0.016 176.608 176.600 -0.013 0.000 1.002 96 E CA -0.424 55.971 56.400 -0.009 0.000 0.841 96 E CB 2.343 32.040 29.700 -0.006 0.000 1.109 96 E HN 0.719 nan 8.360 nan 0.000 0.394 97 G N 0.709 109.501 108.800 -0.014 0.000 2.428 97 G HA2 0.356 4.317 3.960 0.001 0.000 0.304 97 G HA3 0.356 4.317 3.960 0.001 0.000 0.304 97 G C -0.358 174.532 174.900 -0.016 0.000 1.303 97 G CA -0.379 44.715 45.100 -0.010 0.000 0.825 97 G HN 0.812 nan 8.290 nan 0.000 0.484 98 V N -1.396 118.514 119.914 -0.006 0.000 3.237 98 V HA 0.574 4.695 4.120 0.001 0.000 0.305 98 V C -2.148 173.945 176.094 -0.001 0.000 1.096 98 V CA -1.284 61.006 62.300 -0.017 0.000 1.130 98 V CB 0.353 32.181 31.823 0.008 0.000 1.048 98 V HN 0.560 nan 8.190 nan 0.000 0.484 99 P HA 0.263 nan 4.420 nan 0.000 0.269 99 P C -1.132 176.167 177.300 -0.000 0.000 1.215 99 P CA 0.116 63.172 63.100 -0.074 0.000 0.780 99 P CB 0.180 31.758 31.700 -0.205 0.000 0.898 100 F N 2.252 122.109 119.950 -0.156 0.000 2.493 100 F HA 0.510 5.037 4.527 0.001 0.000 0.329 100 F C -1.055 174.669 175.800 -0.127 0.000 1.126 100 F CA -1.206 56.753 58.000 -0.068 0.000 0.937 100 F CB 0.633 39.620 39.000 -0.022 0.000 1.146 100 F HN 0.086 nan 8.300 nan 0.000 0.442 101 F N 4.723 124.221 119.950 -0.753 0.000 2.466 101 F HA 0.149 4.676 4.527 0.001 0.000 0.363 101 F C 1.681 177.062 175.800 -0.698 0.000 1.109 101 F CA 0.279 57.942 58.000 -0.561 0.000 1.161 101 F CB 0.931 39.699 39.000 -0.388 0.000 1.117 101 F HN 0.661 nan 8.300 nan 0.000 0.539 102 T N -0.688 113.763 114.554 -0.171 0.000 3.014 102 T HA 0.108 4.459 4.350 0.001 0.000 0.263 102 T C 0.461 175.180 174.700 0.030 0.000 1.078 102 T CA 0.325 62.425 62.100 0.000 0.000 1.135 102 T CB -0.057 68.867 68.868 0.093 0.000 0.895 102 T HN 0.149 nan 8.240 nan 0.000 0.480 103 V N 2.434 122.387 119.914 0.065 0.000 2.443 103 V HA 0.407 4.528 4.120 0.001 0.000 0.293 103 V C -0.602 175.556 176.094 0.107 0.000 1.021 103 V CA -1.094 61.255 62.300 0.081 0.000 0.848 103 V CB 1.829 33.705 31.823 0.089 0.000 0.998 103 V HN 0.288 nan 8.190 nan 0.000 0.424 104 E N 5.831 126.048 120.200 0.029 0.000 2.277 104 E HA 0.404 4.755 4.350 0.001 0.000 0.274 104 E C -2.439 174.159 176.600 -0.005 0.000 1.022 104 E CA -1.858 54.509 56.400 -0.054 0.000 0.853 104 E CB 1.652 31.301 29.700 -0.084 0.000 1.086 104 E HN 0.391 nan 8.360 nan 0.000 0.397 105 P HA 0.126 nan 4.420 nan 0.000 0.272 105 P C -0.699 176.636 177.300 0.057 0.000 1.223 105 P CA -0.045 63.114 63.100 0.099 0.000 0.784 105 P CB 0.844 32.650 31.700 0.178 0.000 0.923 106 K N 1.330 121.766 120.400 0.060 0.000 2.164 106 K HA 0.319 4.639 4.320 0.001 0.000 0.258 106 K C -0.378 176.223 176.600 0.001 0.000 0.951 106 K CA -0.787 55.513 56.287 0.020 0.000 0.844 106 K CB 0.921 33.426 32.500 0.008 0.000 1.099 106 K HN 0.369 nan 8.250 nan 0.000 0.435 107 D N 2.195 122.594 120.400 -0.000 0.000 2.414 107 D HA 0.197 4.837 4.640 0.001 0.000 0.242 107 D C -0.278 175.970 176.300 -0.086 0.000 1.129 107 D CA 0.330 54.322 54.000 -0.013 0.000 0.885 107 D CB 0.581 41.397 40.800 0.027 0.000 1.198 107 D HN 0.230 nan 8.370 nan 0.000 0.437 108 L N 0.406 121.520 121.223 -0.182 0.000 2.393 108 L HA 0.713 5.054 4.340 0.001 0.000 0.260 108 L C -0.471 176.119 176.870 -0.466 0.000 1.002 108 L CA -1.265 53.401 54.840 -0.290 0.000 0.818 108 L CB 2.008 43.829 42.059 -0.397 0.000 1.369 108 L HN 0.310 nan 8.230 nan 0.000 0.412 109 A N 1.823 124.371 122.820 -0.453 0.000 2.318 109 A HA 0.847 5.168 4.320 0.001 0.000 0.317 109 A C -0.679 176.718 177.584 -0.312 0.000 1.159 109 A CA -0.555 51.141 52.037 -0.570 0.000 0.799 109 A CB 1.398 20.135 19.000 -0.438 0.000 1.194 109 A HN 0.578 nan 8.150 nan 0.000 0.479 110 V N -0.138 119.617 119.914 -0.265 0.000 3.078 110 V HA 0.826 4.947 4.120 0.001 0.000 0.311 110 V C -3.144 172.916 176.094 -0.057 0.000 1.138 110 V CA -2.704 59.508 62.300 -0.147 0.000 1.007 110 V CB 1.738 33.459 31.823 -0.171 0.000 1.045 110 V HN 0.611 nan 8.190 nan 0.000 0.432 111 P HA 0.370 nan 4.420 nan 0.000 0.274 111 P C -2.777 174.546 177.300 0.039 0.000 1.246 111 P CA -1.410 61.698 63.100 0.014 0.000 0.795 111 P CB -0.288 31.423 31.700 0.017 0.000 1.006 112 P HA 0.048 nan 4.420 nan 0.000 0.271 112 P C -0.516 176.818 177.300 0.056 0.000 1.218 112 P CA 0.106 63.239 63.100 0.055 0.000 0.780 112 P CB -0.171 31.554 31.700 0.043 0.000 0.901 113 N N -1.364 117.376 118.700 0.068 0.000 2.727 113 N HA -0.151 4.590 4.740 0.001 0.000 0.249 113 N C -0.433 175.105 175.510 0.046 0.000 1.048 113 N CA 0.860 53.940 53.050 0.051 0.000 0.714 113 N CB -1.727 36.779 38.487 0.031 0.000 0.959 113 N HN 0.649 nan 8.380 nan 0.000 0.544 114 A N -0.093 122.774 122.820 0.078 0.000 2.343 114 A HA 0.711 5.032 4.320 0.001 0.000 0.316 114 A C -2.299 175.344 177.584 0.099 0.000 1.104 114 A CA -1.543 50.538 52.037 0.072 0.000 0.768 114 A CB 1.504 20.549 19.000 0.074 0.000 1.213 114 A HN 0.032 nan 8.150 nan 0.000 0.456 115 P HA 0.497 nan 4.420 nan 0.000 0.272 115 P C -0.964 176.355 177.300 0.033 0.000 1.223 115 P CA 0.292 63.347 63.100 -0.075 0.000 0.784 115 P CB 0.418 32.063 31.700 -0.091 0.000 0.923 116 F N -1.859 118.028 119.950 -0.104 0.000 2.711 116 F HA 0.645 5.173 4.527 0.002 0.000 0.313 116 F C -1.301 174.391 175.800 -0.181 0.000 1.141 116 F CA -1.283 56.639 58.000 -0.131 0.000 0.941 116 F CB 1.518 40.434 39.000 -0.139 0.000 1.349 116 F HN 0.283 nan 8.300 nan 0.000 0.464 117 Q N 1.770 121.603 119.800 0.056 0.000 2.347 117 Q HA 0.707 5.048 4.340 0.001 0.000 0.271 117 Q C -2.041 173.946 176.000 -0.022 0.000 1.064 117 Q CA -0.778 54.972 55.803 -0.087 0.000 0.800 117 Q CB 2.595 31.286 28.738 -0.078 0.000 1.304 117 Q HN 0.883 nan 8.270 nan 0.000 0.438 118 L N 1.581 122.702 121.223 -0.170 0.000 2.322 118 L HA 0.706 5.047 4.340 0.001 0.000 0.269 118 L C -0.473 176.410 176.870 0.020 0.000 1.012 118 L CA -0.749 54.034 54.840 -0.096 0.000 0.815 118 L CB 2.192 44.109 42.059 -0.237 0.000 1.295 118 L HN 0.765 nan 8.230 nan 0.000 0.438 119 S N 0.033 115.891 115.700 0.264 0.000 2.546 119 S HA 0.816 5.287 4.470 0.001 0.000 0.274 119 S C -0.813 174.029 174.600 0.403 0.000 1.121 119 S CA -0.820 57.594 58.200 0.356 0.000 0.887 119 S CB 1.728 65.033 63.200 0.176 0.000 1.094 119 S HN 0.870 nan 8.310 nan 0.000 0.474 120 c N 0.151 118.970 118.600 0.364 0.000 3.173 120 c HA 0.901 5.471 4.570 0.001 0.000 0.310 120 c C -1.157 173.040 174.090 0.178 0.000 1.306 120 c CA -0.568 55.882 56.329 0.202 0.000 1.426 120 c CB 0.681 43.221 42.510 0.050 0.000 1.800 120 c HN 1.041 nan 8.230 nan 0.000 0.470 121 E N 0.648 120.948 120.200 0.168 0.000 2.275 121 E HA 0.692 5.043 4.350 0.001 0.000 0.270 121 E C -0.792 175.739 176.600 -0.115 0.000 0.882 121 E CA -0.345 56.080 56.400 0.042 0.000 0.758 121 E CB 2.309 32.036 29.700 0.044 0.000 1.195 121 E HN 1.109 nan 8.360 nan 0.000 0.419 122 A N 1.993 124.627 122.820 -0.310 0.000 2.435 122 A HA 0.788 5.109 4.320 0.001 0.000 0.304 122 A C -0.649 176.793 177.584 -0.237 0.000 1.064 122 A CA -0.672 51.045 52.037 -0.534 0.000 0.727 122 A CB 1.241 19.590 19.000 -1.086 0.000 1.284 122 A HN 0.385 nan 8.150 nan 0.000 0.415 123 V N -0.611 119.219 119.914 -0.140 0.000 3.126 123 V HA 1.014 5.135 4.120 0.001 0.000 0.314 123 V C 0.530 176.610 176.094 -0.023 0.000 1.138 123 V CA 0.055 62.331 62.300 -0.040 0.000 1.034 123 V CB 1.218 33.059 31.823 0.030 0.000 1.075 123 V HN 1.361 nan 8.190 nan 0.000 0.442 124 G N 0.254 109.046 108.800 -0.013 0.000 3.075 124 G HA2 0.681 4.642 3.960 0.001 0.000 0.156 124 G HA3 0.681 4.642 3.960 0.001 0.000 0.156 124 G C -2.526 172.376 174.900 0.003 0.000 1.403 124 G CA -0.872 44.221 45.100 -0.011 0.000 1.033 124 G HN 0.787 nan 8.290 nan 0.000 0.589 125 P HA 0.351 nan 4.420 nan 0.000 0.278 125 P C -2.712 174.580 177.300 -0.013 0.000 1.258 125 P CA -1.480 61.618 63.100 -0.003 0.000 0.811 125 P CB 1.416 33.122 31.700 0.010 0.000 1.063 126 P HA 0.176 nan 4.420 nan 0.000 0.274 126 P C -0.336 176.952 177.300 -0.020 0.000 1.246 126 P CA 0.167 63.258 63.100 -0.014 0.000 0.795 126 P CB 0.839 32.528 31.700 -0.019 0.000 1.006 127 E N 1.077 121.273 120.200 -0.007 0.000 2.221 127 E HA 0.476 4.826 4.350 0.001 0.000 0.268 127 E C -1.775 174.827 176.600 0.002 0.000 0.933 127 E CA -1.471 54.926 56.400 -0.005 0.000 0.809 127 E CB 0.568 30.271 29.700 0.005 0.000 1.190 127 E HN 0.483 nan 8.360 nan 0.000 0.406 128 P HA 0.412 nan 4.420 nan 0.000 0.284 128 P C -0.796 176.505 177.300 0.001 0.000 1.287 128 P CA -0.629 62.475 63.100 0.006 0.000 0.824 128 P CB 0.960 32.670 31.700 0.018 0.000 1.180 129 V N 0.324 120.233 119.914 -0.009 0.000 2.555 129 V HA 0.537 4.658 4.120 0.001 0.000 0.302 129 V C 0.451 176.547 176.094 0.004 0.000 1.038 129 V CA -0.364 61.923 62.300 -0.022 0.000 0.887 129 V CB 1.541 33.314 31.823 -0.083 0.000 0.991 129 V HN 0.941 nan 8.190 nan 0.000 0.434 130 T N 2.425 117.004 114.554 0.041 0.000 2.908 130 T HA 0.844 5.194 4.350 0.001 0.000 0.290 130 T C -0.841 173.876 174.700 0.029 0.000 1.034 130 T CA -0.621 61.504 62.100 0.042 0.000 1.010 130 T CB 1.773 70.677 68.868 0.060 0.000 1.068 130 T HN 0.356 nan 8.240 nan 0.000 0.481 131 I N 1.741 122.317 120.570 0.011 0.000 2.545 131 I HA 0.603 4.774 4.170 0.001 0.000 0.292 131 I C -0.815 175.281 176.117 -0.034 0.000 1.040 131 I CA -1.236 60.051 61.300 -0.021 0.000 1.068 131 I CB 2.406 40.374 38.000 -0.053 0.000 1.251 131 I HN 0.450 nan 8.210 nan 0.000 0.424 132 V N 4.722 124.585 119.914 -0.086 0.000 2.769 132 V HA 0.425 4.546 4.120 0.001 0.000 0.312 132 V C -1.274 174.675 176.094 -0.242 0.000 1.061 132 V CA -0.478 61.737 62.300 -0.141 0.000 0.931 132 V CB 2.281 33.977 31.823 -0.213 0.000 1.010 132 V HN 0.592 nan 8.190 nan 0.000 0.433 133 W N 2.643 123.821 121.300 -0.203 0.000 2.551 133 W HA 0.591 5.251 4.660 -0.000 0.000 0.330 133 W C -0.987 175.384 176.519 -0.248 0.000 1.063 133 W CA -0.233 57.065 57.345 -0.079 0.000 1.222 133 W CB 1.366 30.848 29.460 0.037 0.000 1.349 133 W HN 0.483 nan 8.180 nan 0.000 0.536 134 W N 3.314 124.814 121.300 0.332 0.000 2.532 134 W HA 0.479 5.141 4.660 0.003 0.000 0.321 134 W C 0.025 176.658 176.519 0.190 0.000 1.037 134 W CA -1.146 56.317 57.345 0.197 0.000 1.220 134 W CB 1.196 30.712 29.460 0.093 0.000 1.361 134 W HN -0.003 nan 8.180 nan 0.000 0.468 135 R N 3.173 123.834 120.500 0.269 0.000 2.246 135 R HA 0.548 4.889 4.340 0.001 0.000 0.332 135 R C 0.998 177.273 176.300 -0.042 0.000 0.974 135 R CA 0.641 56.675 56.100 -0.110 0.000 0.837 135 R CB 0.339 30.539 30.300 -0.167 0.000 1.145 135 R HN 0.782 nan 8.270 nan 0.000 0.467 136 G N 2.553 111.292 108.800 -0.101 0.000 2.596 136 G HA2 -0.450 3.511 3.960 0.001 0.000 0.304 136 G HA3 -0.450 3.511 3.960 0.001 0.000 0.304 136 G C 0.571 175.499 174.900 0.046 0.000 1.189 136 G CA 0.785 45.862 45.100 -0.039 0.000 0.986 136 G HN 0.699 nan 8.290 nan 0.000 0.548 137 T N -2.056 112.537 114.554 0.064 0.000 3.134 137 T HA 0.515 4.866 4.350 0.001 0.000 0.260 137 T C 0.593 175.481 174.700 0.313 0.000 1.027 137 T CA 1.181 63.333 62.100 0.087 0.000 0.913 137 T CB 0.321 69.191 68.868 0.003 0.000 1.046 137 T HN 0.754 nan 8.240 nan 0.000 0.553 138 T N 2.610 117.363 114.554 0.332 0.000 2.767 138 T HA 0.375 4.725 4.350 0.001 0.000 0.284 138 T C -0.289 174.570 174.700 0.265 0.000 0.973 138 T CA -0.728 61.548 62.100 0.293 0.000 0.996 138 T CB 1.773 70.717 68.868 0.127 0.000 0.927 138 T HN 0.268 nan 8.240 nan 0.000 0.456 139 K N 4.537 124.934 120.400 -0.006 0.000 2.402 139 K HA 0.148 4.468 4.320 0.001 0.000 0.285 139 K C 0.302 176.787 176.600 -0.191 0.000 1.054 139 K CA -0.270 55.706 56.287 -0.518 0.000 1.001 139 K CB 0.145 32.230 32.500 -0.693 0.000 0.946 139 K HN 0.408 nan 8.250 nan 0.000 0.473 140 I N 2.890 123.387 120.570 -0.120 0.000 4.994 140 I HA 0.135 4.306 4.170 0.001 0.000 0.231 140 I C 1.439 177.537 176.117 -0.032 0.000 0.970 140 I CA 0.483 61.768 61.300 -0.025 0.000 1.658 140 I CB -1.245 36.789 38.000 0.058 0.000 1.476 140 I HN 0.773 nan 8.210 nan 0.000 0.462 141 G N -0.704 108.127 108.800 0.052 0.000 2.557 141 G HA2 0.479 4.439 3.960 0.001 0.000 0.292 141 G HA3 0.479 4.439 3.960 0.001 0.000 0.292 141 G C 0.176 175.138 174.900 0.105 0.000 1.237 141 G CA 0.304 45.455 45.100 0.086 0.000 0.978 141 G HN 0.796 nan 8.290 nan 0.000 0.498 142 G N -0.555 108.312 108.800 0.110 0.000 2.697 142 G HA2 -0.080 3.880 3.960 0.001 0.000 0.240 142 G HA3 -0.080 3.880 3.960 0.001 0.000 0.240 142 G C -2.470 172.423 174.900 -0.012 0.000 1.346 142 G CA -0.220 44.913 45.100 0.055 0.000 0.887 142 G HN 0.813 nan 8.290 nan 0.000 0.569 143 P HA 0.550 nan 4.420 nan 0.000 0.271 143 P C -0.059 177.248 177.300 0.012 0.000 1.226 143 P CA 0.932 64.024 63.100 -0.013 0.000 0.765 143 P CB 1.060 32.738 31.700 -0.036 0.000 0.835 144 A N 5.007 127.848 122.820 0.035 0.000 2.515 144 A HA 0.776 5.096 4.320 0.001 0.000 0.296 144 A C -2.783 174.827 177.584 0.043 0.000 1.094 144 A CA -1.888 50.174 52.037 0.043 0.000 0.718 144 A CB 0.987 20.026 19.000 0.064 0.000 1.307 144 A HN 0.317 nan 8.150 nan 0.000 0.408 145 P HA 0.093 nan 4.420 nan 0.000 0.268 145 P C 0.138 177.460 177.300 0.037 0.000 1.208 145 P CA 0.258 63.377 63.100 0.031 0.000 0.777 145 P CB 0.681 32.398 31.700 0.027 0.000 0.875 146 S N 2.139 117.849 115.700 0.017 0.000 2.565 146 S HA 0.383 4.854 4.470 0.001 0.000 0.276 146 S C -2.070 172.545 174.600 0.026 0.000 1.326 146 S CA -1.044 57.166 58.200 0.015 0.000 1.045 146 S CB -0.776 62.404 63.200 -0.034 0.000 0.918 146 S HN 0.228 nan 8.310 nan 0.000 0.505 147 P HA 0.341 nan 4.420 nan 0.000 0.274 147 P C -1.276 176.087 177.300 0.104 0.000 1.237 147 P CA -0.475 62.665 63.100 0.066 0.000 0.793 147 P CB 0.840 32.581 31.700 0.067 0.000 0.977 148 S N 0.345 116.146 115.700 0.168 0.000 2.521 148 S HA 0.649 5.120 4.470 0.001 0.000 0.295 148 S C -0.730 174.092 174.600 0.371 0.000 1.098 148 S CA -0.652 57.711 58.200 0.272 0.000 0.999 148 S CB 0.545 63.953 63.200 0.348 0.000 1.034 148 S HN 0.328 nan 8.310 nan 0.000 0.483 149 V N 2.948 123.010 119.914 0.247 0.000 2.919 149 V HA 0.906 5.027 4.120 0.001 0.000 0.316 149 V C -1.176 174.811 176.094 -0.178 0.000 1.077 149 V CA -0.949 61.407 62.300 0.092 0.000 0.977 149 V CB 1.625 33.450 31.823 0.004 0.000 1.039 149 V HN 0.785 nan 8.190 nan 0.000 0.441 150 L N 3.084 123.972 121.223 -0.558 0.000 2.404 150 L HA 0.628 4.969 4.340 0.001 0.000 0.272 150 L C -0.681 175.855 176.870 -0.557 0.000 0.980 150 L CA -0.103 54.251 54.840 -0.810 0.000 0.836 150 L CB 1.432 42.481 42.059 -1.685 0.000 1.238 150 L HN 0.865 nan 8.230 nan 0.000 0.408 151 N N 3.703 122.166 118.700 -0.394 0.000 2.434 151 N HA 0.583 5.324 4.740 0.001 0.000 0.272 151 N C -1.202 174.055 175.510 -0.423 0.000 1.040 151 N CA -0.504 52.328 53.050 -0.363 0.000 0.956 151 N CB 1.800 40.144 38.487 -0.239 0.000 1.108 151 N HN 0.333 nan 8.380 nan 0.000 0.481 152 V N 1.261 120.797 119.914 -0.629 0.000 2.495 152 V HA 0.224 4.344 4.120 0.001 0.000 0.298 152 V C 1.458 177.208 176.094 -0.573 0.000 1.031 152 V CA -0.724 61.174 62.300 -0.670 0.000 0.871 152 V CB 1.424 32.576 31.823 -1.119 0.000 0.988 152 V HN 0.897 nan 8.190 nan 0.000 0.432 153 T N 0.557 114.924 114.554 -0.311 0.000 2.867 153 T HA 0.293 4.643 4.350 0.001 0.000 0.268 153 T C 0.818 175.433 174.700 -0.142 0.000 1.057 153 T CA 0.897 62.884 62.100 -0.188 0.000 1.136 153 T CB 0.032 68.836 68.868 -0.107 0.000 0.874 153 T HN 1.525 nan 8.240 nan 0.000 0.466 154 G N -0.088 108.638 108.800 -0.124 0.000 2.340 154 G HA2 0.434 4.395 3.960 0.001 0.000 0.300 154 G HA3 0.434 4.395 3.960 0.001 0.000 0.300 154 G C -1.280 173.704 174.900 0.141 0.000 1.488 154 G CA -0.487 44.641 45.100 0.045 0.000 0.878 154 G HN 1.005 nan 8.290 nan 0.000 0.618 155 V N -2.726 117.340 119.914 0.254 0.000 3.126 155 V HA 0.947 5.068 4.120 0.001 0.000 0.314 155 V C 0.289 176.466 176.094 0.137 0.000 1.138 155 V CA 0.082 62.514 62.300 0.218 0.000 1.034 155 V CB 1.641 33.651 31.823 0.310 0.000 1.075 155 V HN 1.027 nan 8.190 nan 0.000 0.442 156 T N 1.147 115.763 114.554 0.104 0.000 3.058 156 T HA 0.318 4.669 4.350 0.001 0.000 0.278 156 T C 0.026 174.764 174.700 0.064 0.000 0.974 156 T CA 0.627 62.770 62.100 0.071 0.000 0.893 156 T CB -0.310 68.590 68.868 0.054 0.000 1.138 156 T HN 0.988 nan 8.240 nan 0.000 0.529 157 Q N -0.683 119.162 119.800 0.075 0.000 2.630 157 Q HA 0.567 4.908 4.340 0.001 0.000 0.295 157 Q C -0.907 175.143 176.000 0.084 0.000 0.944 157 Q CA -0.841 55.002 55.803 0.067 0.000 0.766 157 Q CB 0.906 29.672 28.738 0.046 0.000 1.471 157 Q HN -0.082 nan 8.270 nan 0.000 0.416 158 S N 0.231 115.980 115.700 0.082 0.000 2.575 158 S HA 0.225 4.696 4.470 0.001 0.000 0.295 158 S C -0.736 173.907 174.600 0.073 0.000 1.267 158 S CA 0.844 59.102 58.200 0.097 0.000 1.074 158 S CB -0.228 63.018 63.200 0.076 0.000 0.829 158 S HN 0.510 nan 8.310 nan 0.000 0.497 162 S N 0.022 115.991 115.700 0.449 0.000 2.607 162 S HA 0.844 5.315 4.470 0.001 0.000 0.273 162 S C -1.506 173.123 174.600 0.050 0.000 1.148 162 S CA -0.897 57.410 58.200 0.178 0.000 0.833 162 S CB 1.857 65.101 63.200 0.073 0.000 1.130 162 S HN 0.709 nan 8.310 nan 0.000 0.470 163 c N 1.058 119.484 118.600 -0.290 0.000 2.358 163 c HA 0.769 5.340 4.570 0.001 0.000 0.342 163 c C 0.174 174.269 174.090 0.008 0.000 1.234 163 c CA -0.355 55.746 56.329 -0.380 0.000 1.969 163 c CB 0.585 42.755 42.510 -0.566 0.000 2.346 163 c HN 0.999 nan 8.230 nan 0.000 0.525 164 E N 1.359 121.656 120.200 0.162 0.000 2.155 164 E HA 0.609 4.960 4.350 0.001 0.000 0.264 164 E C -0.745 175.990 176.600 0.226 0.000 0.886 164 E CA -0.190 56.381 56.400 0.285 0.000 0.752 164 E CB 1.117 31.089 29.700 0.453 0.000 1.133 164 E HN 0.854 nan 8.360 nan 0.000 0.414 165 A N 4.164 127.136 122.820 0.253 0.000 2.312 165 A HA 0.529 4.850 4.320 0.001 0.000 0.328 165 A C -1.262 176.385 177.584 0.104 0.000 1.158 165 A CA -0.495 51.580 52.037 0.063 0.000 0.821 165 A CB 0.813 19.648 19.000 -0.275 0.000 1.170 165 A HN 0.817 nan 8.150 nan 0.000 0.490 166 H N 1.516 120.571 119.070 -0.024 0.000 2.877 166 H HA 0.558 5.115 4.556 0.002 0.000 0.347 166 H C -0.621 174.697 175.328 -0.017 0.000 1.042 166 H CA -0.561 55.486 56.048 -0.001 0.000 1.276 166 H CB 1.032 30.806 29.762 0.020 0.000 1.681 166 H HN 0.832 nan 8.280 nan 0.000 0.521 167 N N 3.463 121.826 118.700 -0.561 0.000 3.167 167 N HA 0.076 4.817 4.740 0.001 0.000 0.323 167 N C 0.156 175.319 175.510 -0.578 0.000 1.478 167 N CA -0.899 51.902 53.050 -0.414 0.000 0.753 167 N CB 0.374 38.756 38.487 -0.175 0.000 1.721 167 N HN 0.522 nan 8.380 nan 0.000 0.618 168 L N -0.279 120.802 121.223 -0.237 0.000 2.127 168 L HA 0.014 4.355 4.340 0.001 0.000 0.211 168 L C 1.855 178.645 176.870 -0.132 0.000 1.089 168 L CA 1.877 56.637 54.840 -0.133 0.000 0.757 168 L CB -0.606 41.425 42.059 -0.046 0.000 0.899 168 L HN 0.681 nan 8.230 nan 0.000 0.434 169 K N -0.819 119.499 120.400 -0.137 0.000 2.366 169 K HA 0.260 4.580 4.320 0.001 0.000 0.198 169 K C 0.719 177.270 176.600 -0.082 0.000 1.044 169 K CA 0.605 56.842 56.287 -0.083 0.000 0.973 169 K CB 0.084 32.549 32.500 -0.058 0.000 0.767 169 K HN 0.519 nan 8.250 nan 0.000 0.475 170 G N -0.969 107.734 108.800 -0.163 0.000 2.236 170 G HA2 -0.044 3.916 3.960 0.001 0.000 0.231 170 G HA3 -0.044 3.916 3.960 0.001 0.000 0.231 170 G C -1.675 173.188 174.900 -0.062 0.000 1.334 170 G CA -0.871 44.184 45.100 -0.077 0.000 1.137 170 G HN -0.007 nan 8.290 nan 0.000 0.482 171 L N 0.647 121.899 121.223 0.048 0.000 2.342 171 L HA 0.841 5.181 4.340 0.001 0.000 0.271 171 L C 0.428 177.352 176.870 0.090 0.000 1.008 171 L CA -0.596 54.305 54.840 0.103 0.000 0.818 171 L CB 1.967 44.112 42.059 0.145 0.000 1.296 171 L HN 1.306 nan 8.230 nan 0.000 0.427 172 A N 1.265 124.163 122.820 0.130 0.000 2.515 172 A HA 0.798 5.119 4.320 0.001 0.000 0.298 172 A C -0.995 176.763 177.584 0.289 0.000 1.059 172 A CA -0.466 51.678 52.037 0.177 0.000 0.698 172 A CB 1.873 20.981 19.000 0.181 0.000 1.289 172 A HN 0.557 nan 8.150 nan 0.000 0.404 173 S N 0.948 116.761 115.700 0.189 0.000 2.525 173 S HA 0.638 5.109 4.470 0.001 0.000 0.290 173 S C 0.692 175.172 174.600 -0.201 0.000 1.152 173 S CA -0.157 58.078 58.200 0.059 0.000 1.072 173 S CB 1.423 64.612 63.200 -0.018 0.000 1.027 173 S HN 1.253 nan 8.310 nan 0.000 0.500 174 S N 2.192 117.449 115.700 -0.737 0.000 2.634 174 S HA 0.351 4.821 4.470 0.001 0.000 0.261 174 S C 0.335 174.668 174.600 -0.445 0.000 1.271 174 S CA -0.988 56.558 58.200 -1.090 0.000 0.985 174 S CB 0.149 62.518 63.200 -1.385 0.000 0.968 174 S HN 0.811 nan 8.310 nan 0.000 0.568 175 R N -0.169 120.128 120.500 -0.339 0.000 2.756 175 R HA 0.182 4.523 4.340 0.001 0.000 0.264 175 R C -0.714 175.509 176.300 -0.128 0.000 1.026 175 R CA -0.081 55.917 56.100 -0.171 0.000 1.121 175 R CB -0.649 29.580 30.300 -0.118 0.000 0.999 175 R HN 0.530 nan 8.270 nan 0.000 0.449 176 T N 1.688 116.209 114.554 -0.054 0.000 2.729 176 T HA 0.365 4.716 4.350 0.001 0.000 0.296 176 T C -0.017 174.713 174.700 0.050 0.000 0.928 176 T CA -0.172 61.934 62.100 0.011 0.000 1.045 176 T CB 1.084 69.958 68.868 0.011 0.000 0.902 176 T HN 0.680 nan 8.240 nan 0.000 0.500 177 A N 3.768 126.658 122.820 0.116 0.000 2.363 177 A HA 0.584 4.905 4.320 0.001 0.000 0.270 177 A C 0.549 178.246 177.584 0.188 0.000 1.121 177 A CA -0.499 51.621 52.037 0.139 0.000 0.800 177 A CB 0.319 19.419 19.000 0.167 0.000 1.052 177 A HN 0.694 nan 8.150 nan 0.000 0.493 178 T N 2.156 116.793 114.554 0.137 0.000 2.779 178 T HA 0.469 4.820 4.350 0.001 0.000 0.280 178 T C -0.406 174.366 174.700 0.120 0.000 0.987 178 T CA -0.251 61.941 62.100 0.154 0.000 0.966 178 T CB 1.049 69.993 68.868 0.126 0.000 0.933 178 T HN 0.399 nan 8.240 nan 0.000 0.442 179 V N 6.699 126.691 119.914 0.129 0.000 2.370 179 V HA 0.402 4.523 4.120 0.001 0.000 0.279 179 V C 0.336 176.440 176.094 0.017 0.000 1.029 179 V CA -0.759 61.501 62.300 -0.065 0.000 0.870 179 V CB 0.297 32.021 31.823 -0.164 0.000 0.984 179 V HN 0.922 nan 8.190 nan 0.000 0.451 180 H N 4.297 123.333 119.070 -0.056 0.000 2.812 180 H HA 0.670 5.227 4.556 0.001 0.000 0.355 180 H C -1.031 174.274 175.328 -0.038 0.000 1.207 180 H CA -1.274 54.759 56.048 -0.026 0.000 1.217 180 H CB 1.693 31.446 29.762 -0.015 0.000 1.874 180 H HN 0.398 nan 8.280 nan 0.000 0.581 181 L N 1.687 122.997 121.223 0.145 0.000 2.371 181 L HA 0.155 4.496 4.340 0.001 0.000 0.272 181 L C 1.059 177.991 176.870 0.104 0.000 1.124 181 L CA -0.439 54.442 54.840 0.067 0.000 0.816 181 L CB 0.991 43.096 42.059 0.076 0.000 1.129 181 L HN 0.574 nan 8.230 nan 0.000 0.448 182 Q N 0.000 119.810 119.800 0.017 0.000 2.315 182 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 182 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 182 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481