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 1p27_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESDFYLRYYV GHKGKFGHEF LEFEFRPDGK LRYANNSNYK NDVMIRKEAY DATA SEQUENCE VHKSVMEELK RIIDDSEITK EDDALWPPPD RVGRQELEIV IGDEHISFTT DATA SEQUENCE SKIGSLIDVN QSKDPEGLRV FYYLVQDLKC LVFSLIGLHF KIKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.633 176.600 0.055 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.724 29.700 0.040 0.000 0.812 3 S N 2.240 117.971 115.700 0.051 0.000 2.399 3 S HA -0.080 4.387 4.470 -0.004 0.000 0.231 3 S C 0.546 175.213 174.600 0.111 0.000 1.022 3 S CA 0.953 59.191 58.200 0.063 0.000 0.983 3 S CB -0.299 62.930 63.200 0.049 0.000 0.803 3 S HN 0.564 nan 8.310 nan 0.000 0.480 4 D N 1.873 122.333 120.400 0.101 0.000 2.520 4 D HA 0.394 5.032 4.640 -0.004 0.000 0.243 4 D C -0.901 175.520 176.300 0.202 0.000 1.160 4 D CA 0.720 54.789 54.000 0.114 0.000 0.877 4 D CB -0.051 40.777 40.800 0.047 0.000 1.150 4 D HN 0.397 nan 8.370 nan 0.000 0.494 5 F N 3.198 123.190 119.950 0.070 0.000 2.596 5 F HA 0.463 4.988 4.527 -0.003 0.000 0.311 5 F C -2.012 173.907 175.800 0.199 0.000 1.116 5 F CA -0.978 57.082 58.000 0.100 0.000 0.957 5 F CB 1.366 40.407 39.000 0.069 0.000 1.250 5 F HN 0.231 nan 8.300 nan 0.000 0.444 6 Y N 6.638 126.406 120.300 -0.887 0.000 2.482 6 Y HA 0.709 5.257 4.550 -0.004 0.000 0.334 6 Y C -2.364 173.134 175.900 -0.670 0.000 1.091 6 Y CA -1.157 56.622 58.100 -0.535 0.000 1.027 6 Y CB 1.765 40.103 38.460 -0.203 0.000 1.306 6 Y HN 0.842 nan 8.280 nan 0.000 0.446 7 L N 6.838 127.506 121.223 -0.925 0.000 2.464 7 L HA 0.717 5.055 4.340 -0.004 0.000 0.266 7 L C -1.671 174.947 176.870 -0.420 0.000 0.965 7 L CA -0.547 54.018 54.840 -0.460 0.000 0.833 7 L CB 1.653 43.675 42.059 -0.061 0.000 1.296 7 L HN 0.836 nan 8.230 nan 0.000 0.405 8 R N 3.323 123.687 120.500 -0.227 0.000 2.673 8 R HA 0.487 4.825 4.340 -0.004 0.000 0.281 8 R C -2.292 174.008 176.300 0.001 0.000 0.991 8 R CA -0.579 55.461 56.100 -0.100 0.000 0.896 8 R CB 1.966 32.253 30.300 -0.022 0.000 1.201 8 R HN 0.645 nan 8.270 nan 0.000 0.457 9 Y N 3.699 123.770 120.300 -0.382 0.000 2.442 9 Y HA 0.439 4.987 4.550 -0.003 0.000 0.344 9 Y C -2.087 173.639 175.900 -0.291 0.000 0.976 9 Y CA -0.878 56.981 58.100 -0.403 0.000 1.040 9 Y CB 1.583 39.566 38.460 -0.796 0.000 1.228 9 Y HN 0.650 nan 8.280 nan 0.000 0.451 10 Y N 6.064 125.823 120.300 -0.902 0.000 2.425 10 Y HA 0.722 5.270 4.550 -0.004 0.000 0.344 10 Y C -2.079 173.372 175.900 -0.749 0.000 0.969 10 Y CA -1.059 56.676 58.100 -0.608 0.000 1.052 10 Y CB 1.785 40.086 38.460 -0.264 0.000 1.215 10 Y HN 0.622 nan 8.280 nan 0.000 0.451 11 V N 5.756 125.010 119.914 -1.101 0.000 2.623 11 V HA 0.914 5.032 4.120 -0.004 0.000 0.304 11 V C -0.835 174.797 176.094 -0.769 0.000 1.054 11 V CA 0.052 61.927 62.300 -0.707 0.000 0.882 11 V CB 1.439 33.145 31.823 -0.196 0.000 1.002 11 V HN 1.078 nan 8.190 nan 0.000 0.424 12 G N 4.087 112.618 108.800 -0.449 0.000 2.542 12 G HA2 0.665 4.623 3.960 -0.004 0.000 0.311 12 G HA3 0.665 4.623 3.960 -0.004 0.000 0.311 12 G C -1.638 173.253 174.900 -0.014 0.000 1.298 12 G CA -0.518 44.529 45.100 -0.088 0.000 0.973 12 G HN 1.109 nan 8.290 nan 0.000 0.487 13 H N 1.336 120.188 119.070 -0.363 0.000 3.096 13 H HA 0.382 4.936 4.556 -0.004 0.000 0.335 13 H C -1.027 174.039 175.328 -0.435 0.000 0.990 13 H CA -0.907 54.974 56.048 -0.278 0.000 1.393 13 H CB 1.849 31.533 29.762 -0.130 0.000 1.742 13 H HN 0.347 nan 8.280 nan 0.000 0.501 14 K N 3.852 124.154 120.400 -0.163 0.000 2.292 14 K HA 0.279 4.597 4.320 -0.004 0.000 0.290 14 K C -0.061 176.377 176.600 -0.270 0.000 1.083 14 K CA -0.091 56.094 56.287 -0.170 0.000 0.918 14 K CB 0.410 32.931 32.500 0.036 0.000 1.089 14 K HN 0.671 nan 8.250 nan 0.000 0.473 15 G N 2.799 111.321 108.800 -0.462 0.000 2.535 15 G HA2 0.130 4.088 3.960 -0.004 0.000 0.303 15 G HA3 0.130 4.088 3.960 -0.004 0.000 0.303 15 G C 0.110 174.829 174.900 -0.301 0.000 1.237 15 G CA -0.636 44.195 45.100 -0.448 0.000 0.986 15 G HN 0.669 nan 8.290 nan 0.000 0.494 16 K N -0.867 119.280 120.400 -0.421 0.000 2.044 16 K HA -0.100 4.218 4.320 -0.004 0.000 0.210 16 K C 0.464 176.660 176.600 -0.673 0.000 1.049 16 K CA 1.495 57.380 56.287 -0.669 0.000 0.927 16 K CB -0.151 31.668 32.500 -1.136 0.000 0.713 16 K HN 0.350 nan 8.250 nan 0.000 0.443 17 F N 0.495 120.316 119.950 -0.216 0.000 2.942 17 F HA 0.382 4.907 4.527 -0.004 0.000 0.324 17 F C 0.534 176.294 175.800 -0.066 0.000 1.265 17 F CA -0.542 57.365 58.000 -0.155 0.000 1.255 17 F CB 0.829 39.684 39.000 -0.242 0.000 1.048 17 F HN 0.148 nan 8.300 nan 0.000 0.512 18 G N -0.212 108.618 108.800 0.050 0.000 2.440 18 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.684 18 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.684 18 G C -1.495 173.432 174.900 0.045 0.000 1.309 18 G CA -1.197 43.948 45.100 0.076 0.000 0.931 18 G HN 0.358 nan 8.290 nan 0.000 0.612 19 H N 1.513 120.596 119.070 0.022 0.000 2.562 19 H HA 0.558 5.112 4.556 -0.004 0.000 0.352 19 H C 0.298 175.671 175.328 0.075 0.000 1.125 19 H CA 0.972 57.045 56.048 0.041 0.000 1.379 19 H CB 1.171 30.986 29.762 0.089 0.000 1.464 19 H HN 0.774 nan 8.280 nan 0.000 0.563 20 E N 4.152 124.342 120.200 -0.017 0.000 2.367 20 E HA 0.441 4.789 4.350 -0.004 0.000 0.273 20 E C -1.482 175.242 176.600 0.206 0.000 0.903 20 E CA -1.012 55.456 56.400 0.114 0.000 0.764 20 E CB 2.510 32.206 29.700 -0.008 0.000 1.252 20 E HN 0.400 nan 8.360 nan 0.000 0.446 21 F N 0.041 120.017 119.950 0.042 0.000 2.713 21 F HA 0.737 5.263 4.527 -0.003 0.000 0.311 21 F C -2.422 173.328 175.800 -0.082 0.000 1.141 21 F CA -1.275 56.683 58.000 -0.070 0.000 0.939 21 F CB 1.497 40.501 39.000 0.007 0.000 1.325 21 F HN 0.464 nan 8.300 nan 0.000 0.453 22 L N 1.862 123.045 121.223 -0.067 0.000 2.431 22 L HA 0.763 5.101 4.340 -0.004 0.000 0.266 22 L C -1.467 175.442 176.870 0.065 0.000 0.978 22 L CA -0.240 54.559 54.840 -0.067 0.000 0.822 22 L CB 2.138 44.260 42.059 0.105 0.000 1.310 22 L HN 0.957 nan 8.230 nan 0.000 0.409 23 E N 3.438 123.698 120.200 0.100 0.000 2.343 23 E HA 0.657 5.005 4.350 -0.004 0.000 0.278 23 E C -2.030 174.656 176.600 0.144 0.000 0.910 23 E CA -0.617 55.844 56.400 0.102 0.000 0.757 23 E CB 1.787 31.659 29.700 0.287 0.000 1.218 23 E HN 0.506 nan 8.360 nan 0.000 0.435 24 F N 0.710 120.762 119.950 0.169 0.000 2.631 24 F HA 0.672 5.197 4.527 -0.003 0.000 0.308 24 F C -1.273 174.580 175.800 0.089 0.000 1.097 24 F CA -0.902 57.174 58.000 0.127 0.000 0.952 24 F CB 1.631 40.749 39.000 0.196 0.000 1.307 24 F HN 0.356 nan 8.300 nan 0.000 0.450 25 E N 1.964 122.295 120.200 0.218 0.000 2.291 25 E HA 0.465 4.813 4.350 -0.004 0.000 0.276 25 E C -2.310 174.280 176.600 -0.017 0.000 0.896 25 E CA -0.641 55.806 56.400 0.079 0.000 0.774 25 E CB 1.611 31.353 29.700 0.070 0.000 1.227 25 E HN 0.588 nan 8.360 nan 0.000 0.413 26 F N 3.159 123.147 119.950 0.063 0.000 2.404 26 F HA 0.471 4.996 4.527 -0.004 0.000 0.354 26 F C 0.920 176.782 175.800 0.103 0.000 1.122 26 F CA -0.618 57.462 58.000 0.132 0.000 1.080 26 F CB 1.180 40.350 39.000 0.284 0.000 1.131 26 F HN 0.208 nan 8.300 nan 0.000 0.471 27 R N 3.769 124.467 120.500 0.329 0.000 2.549 27 R HA 0.279 4.617 4.340 -0.004 0.000 0.267 27 R C -1.627 174.896 176.300 0.372 0.000 1.045 27 R CA -1.636 54.677 56.100 0.355 0.000 1.115 27 R CB 0.672 31.122 30.300 0.250 0.000 1.121 27 R HN 0.259 nan 8.270 nan 0.000 0.543 28 P HA -0.170 nan 4.420 nan 0.000 0.218 28 P C 0.309 177.746 177.300 0.228 0.000 1.146 28 P CA 1.343 64.614 63.100 0.285 0.000 0.813 28 P CB 0.071 31.890 31.700 0.198 0.000 0.778 29 D N -1.954 118.579 120.400 0.222 0.000 2.328 29 D HA 0.102 4.740 4.640 -0.004 0.000 0.226 29 D C 1.352 177.812 176.300 0.268 0.000 1.066 29 D CA 0.412 54.541 54.000 0.215 0.000 0.861 29 D CB -0.861 40.077 40.800 0.230 0.000 0.912 29 D HN 0.232 nan 8.370 nan 0.000 0.521 30 G N 0.517 109.474 108.800 0.261 0.000 2.176 30 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.253 30 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.253 30 G C 0.234 175.259 174.900 0.208 0.000 0.979 30 G CA 0.176 45.433 45.100 0.261 0.000 0.641 30 G HN 0.614 nan 8.290 nan 0.000 0.530 31 K N 0.396 120.849 120.400 0.089 0.000 2.368 31 K HA 0.572 4.889 4.320 -0.004 0.000 0.282 31 K C 0.052 176.573 176.600 -0.131 0.000 1.035 31 K CA -0.590 55.534 56.287 -0.272 0.000 0.973 31 K CB 0.506 32.760 32.500 -0.411 0.000 0.957 31 K HN 0.428 nan 8.250 nan 0.000 0.474 32 L N 5.056 126.146 121.223 -0.221 0.000 2.287 32 L HA 0.469 4.806 4.340 -0.004 0.000 0.287 32 L C -1.034 175.735 176.870 -0.169 0.000 1.022 32 L CA -0.048 54.605 54.840 -0.311 0.000 0.814 32 L CB 1.079 42.886 42.059 -0.420 0.000 1.217 32 L HN 0.662 nan 8.230 nan 0.000 0.420 33 R N 4.770 125.214 120.500 -0.094 0.000 2.562 33 R HA 0.466 4.804 4.340 -0.004 0.000 0.298 33 R C -1.768 174.621 176.300 0.149 0.000 0.961 33 R CA -0.788 55.331 56.100 0.030 0.000 0.881 33 R CB 2.241 32.567 30.300 0.042 0.000 1.159 33 R HN 0.697 nan 8.270 nan 0.000 0.450 34 Y N 0.666 120.986 120.300 0.034 0.000 2.457 34 Y HA 0.621 5.169 4.550 -0.003 0.000 0.343 34 Y C -1.683 174.269 175.900 0.087 0.000 0.994 34 Y CA -0.580 57.578 58.100 0.097 0.000 1.031 34 Y CB 2.178 40.672 38.460 0.057 0.000 1.246 34 Y HN 0.776 nan 8.280 nan 0.000 0.449 35 A N 4.630 127.141 122.820 -0.515 0.000 2.520 35 A HA 0.646 4.964 4.320 -0.004 0.000 0.298 35 A C -2.034 175.170 177.584 -0.633 0.000 1.051 35 A CA -0.718 51.095 52.037 -0.374 0.000 0.690 35 A CB 1.582 20.604 19.000 0.037 0.000 1.281 35 A HN 0.746 nan 8.150 nan 0.000 0.402 36 N N 0.998 119.353 118.700 -0.576 0.000 2.503 36 N HA 0.411 5.148 4.740 -0.004 0.000 0.287 36 N C -1.403 173.783 175.510 -0.539 0.000 1.096 36 N CA -0.318 52.372 53.050 -0.600 0.000 0.936 36 N CB 1.446 39.731 38.487 -0.336 0.000 1.570 36 N HN 0.910 nan 8.380 nan 0.000 0.504 37 N N 1.443 119.681 118.700 -0.771 0.000 2.238 37 N HA 0.727 5.465 4.740 -0.004 0.000 0.302 37 N C -1.563 173.816 175.510 -0.218 0.000 1.072 37 N CA -0.444 52.368 53.050 -0.396 0.000 0.792 37 N CB 1.825 40.143 38.487 -0.281 0.000 1.425 37 N HN 0.262 nan 8.380 nan 0.000 0.478 38 S N 1.033 116.683 115.700 -0.084 0.000 2.627 38 S HA 0.529 4.996 4.470 -0.004 0.000 0.283 38 S C -1.024 173.595 174.600 0.032 0.000 1.127 38 S CA -0.674 57.514 58.200 -0.021 0.000 0.863 38 S CB 1.734 64.916 63.200 -0.031 0.000 1.121 38 S HN 0.805 nan 8.310 nan 0.000 0.479 39 N N -0.611 118.132 118.700 0.071 0.000 3.513 39 N HA 0.560 5.297 4.740 -0.004 0.000 0.351 39 N C -1.923 173.710 175.510 0.204 0.000 1.624 39 N CA -0.597 52.522 53.050 0.116 0.000 0.712 39 N CB 0.245 38.808 38.487 0.127 0.000 2.106 39 N HN 0.556 nan 8.380 nan 0.000 0.649 40 Y N 1.614 121.958 120.300 0.073 0.000 2.908 40 Y HA -0.252 4.297 4.550 -0.003 0.000 0.107 40 Y C -0.441 175.470 175.900 0.019 0.000 1.948 40 Y CA 0.531 58.687 58.100 0.093 0.000 1.029 40 Y CB -1.307 37.251 38.460 0.163 0.000 1.668 40 Y HN 0.708 nan 8.280 nan 0.000 0.326 41 K N 0.049 120.548 120.400 0.165 0.000 3.583 41 K HA -0.230 4.087 4.320 -0.004 0.000 0.287 41 K C -0.439 176.158 176.600 -0.004 0.000 1.269 41 K CA 1.257 57.552 56.287 0.013 0.000 0.998 41 K CB -1.611 30.829 32.500 -0.101 0.000 1.284 41 K HN 0.796 nan 8.250 nan 0.000 0.472 42 N N 0.194 118.906 118.700 0.019 0.000 2.455 42 N HA 0.240 4.978 4.740 -0.004 0.000 0.285 42 N C -1.953 173.570 175.510 0.022 0.000 1.080 42 N CA -0.645 52.408 53.050 0.005 0.000 0.932 42 N CB 1.795 40.272 38.487 -0.017 0.000 1.610 42 N HN -0.095 nan 8.380 nan 0.000 0.493 43 D N 1.654 122.064 120.400 0.016 0.000 2.479 43 D HA 0.344 4.982 4.640 -0.004 0.000 0.247 43 D C -1.159 175.146 176.300 0.008 0.000 1.119 43 D CA -0.087 53.926 54.000 0.021 0.000 0.922 43 D CB 0.931 41.747 40.800 0.026 0.000 1.014 43 D HN 0.036 nan 8.370 nan 0.000 0.510 44 V N 2.208 122.121 119.914 -0.003 0.000 2.656 44 V HA 0.558 4.676 4.120 -0.004 0.000 0.307 44 V C -0.513 175.563 176.094 -0.030 0.000 1.051 44 V CA -0.967 61.325 62.300 -0.014 0.000 0.893 44 V CB 1.907 33.718 31.823 -0.021 0.000 0.999 44 V HN 0.328 nan 8.190 nan 0.000 0.426 45 M N 5.830 125.415 119.600 -0.026 0.000 2.190 45 M HA 0.650 5.127 4.480 -0.004 0.000 0.312 45 M C -1.375 174.901 176.300 -0.040 0.000 0.990 45 M CA -0.208 55.069 55.300 -0.039 0.000 0.927 45 M CB 1.185 33.784 32.600 -0.002 0.000 1.571 45 M HN 0.548 nan 8.290 nan 0.000 0.427 46 I N 4.530 125.062 120.570 -0.063 0.000 2.377 46 I HA 0.526 4.694 4.170 -0.004 0.000 0.293 46 I C -0.186 175.911 176.117 -0.034 0.000 0.987 46 I CA -0.660 60.622 61.300 -0.031 0.000 1.185 46 I CB 1.489 39.508 38.000 0.033 0.000 1.341 46 I HN 0.633 nan 8.210 nan 0.000 0.455 47 R N 5.426 125.913 120.500 -0.023 0.000 2.518 47 R HA 0.446 4.783 4.340 -0.004 0.000 0.296 47 R C -1.270 175.001 176.300 -0.048 0.000 1.080 47 R CA -0.781 55.314 56.100 -0.008 0.000 0.922 47 R CB 1.614 31.918 30.300 0.007 0.000 1.184 47 R HN 0.466 nan 8.270 nan 0.000 0.445 48 K N 2.236 122.626 120.400 -0.016 0.000 2.435 48 K HA 0.485 4.803 4.320 -0.004 0.000 0.251 48 K C -0.919 175.692 176.600 0.018 0.000 0.954 48 K CA -0.748 55.452 56.287 -0.146 0.000 0.820 48 K CB 2.678 34.919 32.500 -0.431 0.000 1.292 48 K HN 0.560 nan 8.250 nan 0.000 0.436 49 E N 0.298 120.543 120.200 0.074 0.000 2.331 49 E HA 0.710 5.058 4.350 -0.004 0.000 0.275 49 E C -1.478 175.224 176.600 0.170 0.000 0.895 49 E CA -0.936 55.511 56.400 0.079 0.000 0.753 49 E CB 2.480 32.198 29.700 0.030 0.000 1.216 49 E HN 0.657 nan 8.360 nan 0.000 0.434 50 A N 1.962 124.769 122.820 -0.022 0.000 2.612 50 A HA 0.607 4.925 4.320 -0.004 0.000 0.293 50 A C -2.081 175.383 177.584 -0.200 0.000 1.075 50 A CA -0.675 51.304 52.037 -0.097 0.000 0.680 50 A CB 0.829 19.626 19.000 -0.338 0.000 1.279 50 A HN 0.518 nan 8.150 nan 0.000 0.411 51 Y N 0.503 120.783 120.300 -0.034 0.000 2.320 51 Y HA 0.477 5.025 4.550 -0.003 0.000 0.334 51 Y C 0.780 176.678 175.900 -0.005 0.000 1.055 51 Y CA -0.315 57.790 58.100 0.007 0.000 1.143 51 Y CB 1.771 40.248 38.460 0.029 0.000 1.193 51 Y HN 0.676 nan 8.280 nan 0.000 0.477 52 V N 0.553 120.569 119.914 0.170 0.000 2.716 52 V HA 0.381 4.499 4.120 -0.004 0.000 0.304 52 V C 0.245 176.439 176.094 0.167 0.000 1.053 52 V CA -0.950 61.439 62.300 0.148 0.000 0.984 52 V CB 1.332 33.257 31.823 0.171 0.000 1.021 52 V HN 0.814 nan 8.190 nan 0.000 0.467 53 H N 2.014 121.120 119.070 0.060 0.000 2.852 53 H HA 0.115 4.669 4.556 -0.004 0.000 0.362 53 H C 1.001 176.345 175.328 0.027 0.000 1.122 53 H CA 0.514 56.586 56.048 0.039 0.000 1.419 53 H CB 1.470 31.243 29.762 0.018 0.000 1.401 53 H HN 0.894 nan 8.280 nan 0.000 0.609 54 K N 2.180 122.390 120.400 -0.316 0.000 2.211 54 K HA -0.164 4.154 4.320 -0.004 0.000 0.204 54 K C 2.128 178.733 176.600 0.008 0.000 1.047 54 K CA 1.661 57.861 56.287 -0.145 0.000 0.935 54 K CB -0.404 31.971 32.500 -0.209 0.000 0.728 54 K HN 0.593 nan 8.250 nan 0.000 0.452 55 S N -0.962 114.892 115.700 0.255 0.000 2.399 55 S HA -0.113 4.355 4.470 -0.004 0.000 0.231 55 S C 1.964 176.585 174.600 0.035 0.000 1.022 55 S CA 1.283 59.574 58.200 0.151 0.000 0.983 55 S CB -0.660 62.637 63.200 0.162 0.000 0.803 55 S HN 0.047 nan 8.310 nan 0.000 0.480 56 V N 2.164 122.110 119.914 0.053 0.000 2.307 56 V HA -0.120 3.997 4.120 -0.004 0.000 0.245 56 V C 2.776 178.791 176.094 -0.132 0.000 1.045 56 V CA 1.840 64.130 62.300 -0.015 0.000 1.024 56 V CB -0.747 31.107 31.823 0.052 0.000 0.651 56 V HN 0.461 nan 8.190 nan 0.000 0.449 57 M N -0.584 118.927 119.600 -0.148 0.000 2.117 57 M HA -0.131 4.347 4.480 -0.004 0.000 0.262 57 M C 2.238 178.290 176.300 -0.414 0.000 1.065 57 M CA 1.567 56.658 55.300 -0.349 0.000 1.114 57 M CB -1.173 31.269 32.600 -0.263 0.000 1.361 57 M HN 0.345 nan 8.290 nan 0.000 0.408 58 E N 0.235 120.296 120.200 -0.233 0.000 2.072 58 E HA -0.196 4.151 4.350 -0.004 0.000 0.191 58 E C 1.900 178.395 176.600 -0.175 0.000 0.985 58 E CA 1.182 57.469 56.400 -0.188 0.000 0.801 58 E CB -0.342 29.300 29.700 -0.097 0.000 0.750 58 E HN 0.506 nan 8.360 nan 0.000 0.452 59 E N 0.983 121.094 120.200 -0.148 0.000 2.110 59 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 59 E C 2.167 178.666 176.600 -0.168 0.000 0.988 59 E CA 0.646 56.969 56.400 -0.128 0.000 0.804 59 E CB -0.312 29.328 29.700 -0.100 0.000 0.745 59 E HN 0.171 nan 8.360 nan 0.000 0.458 60 L N 0.158 121.222 121.223 -0.266 0.000 2.017 60 L HA -0.214 4.123 4.340 -0.004 0.000 0.208 60 L C 2.428 179.187 176.870 -0.185 0.000 1.073 60 L CA 1.658 56.325 54.840 -0.289 0.000 0.745 60 L CB -0.278 41.478 42.059 -0.505 0.000 0.894 60 L HN 0.134 nan 8.230 nan 0.000 0.432 61 K N -0.659 119.581 120.400 -0.267 0.000 2.097 61 K HA -0.233 4.084 4.320 -0.004 0.000 0.206 61 K C 2.203 178.780 176.600 -0.038 0.000 1.049 61 K CA 1.241 57.465 56.287 -0.104 0.000 0.933 61 K CB -0.191 32.218 32.500 -0.151 0.000 0.717 61 K HN 0.200 nan 8.250 nan 0.000 0.442 62 R N 1.231 121.689 120.500 -0.069 0.000 2.081 62 R HA -0.105 4.233 4.340 -0.004 0.000 0.235 62 R C 2.154 178.440 176.300 -0.024 0.000 1.131 62 R CA 1.299 57.376 56.100 -0.039 0.000 0.960 62 R CB -0.197 30.074 30.300 -0.050 0.000 0.856 62 R HN 0.148 nan 8.270 nan 0.000 0.436 63 I N 0.481 121.027 120.570 -0.039 0.000 2.179 63 I HA -0.295 3.873 4.170 -0.004 0.000 0.242 63 I C 2.242 178.363 176.117 0.007 0.000 1.088 63 I CA 1.258 62.540 61.300 -0.029 0.000 1.357 63 I CB -0.187 37.780 38.000 -0.055 0.000 1.051 63 I HN 0.202 nan 8.210 nan 0.000 0.409 64 I N 0.276 120.867 120.570 0.036 0.000 2.142 64 I HA -0.321 3.847 4.170 -0.004 0.000 0.240 64 I C 2.329 178.497 176.117 0.085 0.000 1.078 64 I CA 1.512 62.863 61.300 0.085 0.000 1.343 64 I CB -0.499 37.592 38.000 0.152 0.000 1.046 64 I HN 0.258 nan 8.210 nan 0.000 0.405 65 D N 0.857 121.301 120.400 0.074 0.000 2.106 65 D HA -0.232 4.406 4.640 -0.004 0.000 0.191 65 D C 1.657 177.987 176.300 0.051 0.000 0.997 65 D CA 1.917 55.956 54.000 0.065 0.000 0.834 65 D CB -0.132 40.697 40.800 0.048 0.000 0.956 65 D HN 0.285 nan 8.370 nan 0.000 0.448 66 D N -0.200 120.219 120.400 0.031 0.000 2.158 66 D HA -0.153 4.485 4.640 -0.004 0.000 0.197 66 D C 2.212 178.532 176.300 0.032 0.000 0.995 66 D CA 1.435 55.447 54.000 0.021 0.000 0.846 66 D CB -0.332 40.469 40.800 0.001 0.000 0.941 66 D HN 0.205 nan 8.370 nan 0.000 0.456 67 S N -0.082 115.644 115.700 0.044 0.000 2.423 67 S HA -0.154 4.314 4.470 -0.004 0.000 0.231 67 S C 0.844 175.496 174.600 0.087 0.000 1.014 67 S CA 0.906 59.143 58.200 0.061 0.000 0.965 67 S CB -0.278 62.961 63.200 0.064 0.000 0.785 67 S HN 0.375 nan 8.310 nan 0.000 0.495 68 E N -0.492 119.763 120.200 0.092 0.000 2.722 68 E HA -0.222 4.126 4.350 -0.004 0.000 0.265 68 E C 0.535 177.225 176.600 0.150 0.000 1.081 68 E CA 0.574 57.040 56.400 0.110 0.000 0.781 68 E CB -1.928 27.829 29.700 0.095 0.000 1.372 68 E HN 0.573 nan 8.360 nan 0.000 0.423 69 I N 1.126 121.796 120.570 0.167 0.000 2.315 69 I HA -0.247 3.921 4.170 -0.004 0.000 0.251 69 I C 2.528 178.833 176.117 0.313 0.000 1.125 69 I CA 2.574 64.011 61.300 0.227 0.000 1.392 69 I CB -0.358 37.764 38.000 0.204 0.000 1.065 69 I HN 0.390 nan 8.210 nan 0.000 0.424 70 T N -2.365 112.336 114.554 0.245 0.000 2.977 70 T HA -0.150 4.198 4.350 -0.004 0.000 0.271 70 T C 1.681 176.487 174.700 0.178 0.000 1.105 70 T CA 0.950 63.181 62.100 0.219 0.000 1.116 70 T CB -0.475 68.487 68.868 0.156 0.000 0.878 70 T HN 0.377 nan 8.240 nan 0.000 0.509 71 K N 0.748 121.251 120.400 0.172 0.000 2.444 71 K HA 0.157 4.475 4.320 -0.004 0.000 0.193 71 K C 0.408 177.102 176.600 0.157 0.000 1.024 71 K CA 0.352 56.721 56.287 0.135 0.000 1.077 71 K CB 0.274 32.844 32.500 0.116 0.000 0.833 71 K HN 0.495 nan 8.250 nan 0.000 0.517 72 E N 1.117 121.460 120.200 0.240 0.000 2.243 72 E HA 0.298 4.646 4.350 -0.004 0.000 0.260 72 E C -1.131 175.620 176.600 0.251 0.000 0.985 72 E CA -0.480 56.091 56.400 0.284 0.000 0.858 72 E CB 1.573 31.523 29.700 0.416 0.000 1.210 72 E HN -0.053 nan 8.360 nan 0.000 0.411 73 D N -0.799 119.661 120.400 0.100 0.000 2.661 73 D HA 0.143 4.781 4.640 -0.004 0.000 0.228 73 D C -0.879 174.986 176.300 -0.725 0.000 1.210 73 D CA -0.458 53.413 54.000 -0.215 0.000 0.826 73 D CB 1.123 41.808 40.800 -0.192 0.000 1.542 73 D HN 0.334 nan 8.370 nan 0.000 0.447 74 D N 1.742 121.554 120.400 -0.981 0.000 2.325 74 D HA 0.156 4.794 4.640 -0.004 0.000 0.234 74 D C 1.429 177.338 176.300 -0.652 0.000 1.122 74 D CA 0.091 53.223 54.000 -1.446 0.000 0.850 74 D CB -0.081 40.202 40.800 -0.862 0.000 0.921 74 D HN 0.316 nan 8.370 nan 0.000 0.513 75 A N 0.741 123.314 122.820 -0.412 0.000 1.892 75 A HA -0.128 4.190 4.320 -0.004 0.000 0.218 75 A C 2.021 179.551 177.584 -0.090 0.000 1.188 75 A CA 1.178 53.099 52.037 -0.192 0.000 0.631 75 A CB -0.659 18.265 19.000 -0.126 0.000 0.822 75 A HN 0.389 nan 8.150 nan 0.000 0.447 76 L N -1.530 119.678 121.223 -0.024 0.000 2.628 76 L HA 0.139 4.477 4.340 -0.004 0.000 0.229 76 L C -0.039 177.015 176.870 0.306 0.000 1.137 76 L CA -0.869 54.049 54.840 0.130 0.000 0.909 76 L CB -0.106 42.044 42.059 0.152 0.000 1.137 76 L HN 0.407 nan 8.230 nan 0.000 0.470 77 W N 1.076 122.363 121.300 -0.022 0.000 2.215 77 W HA 0.352 5.009 4.660 -0.005 0.000 0.342 77 W C -1.932 174.566 176.519 -0.036 0.000 1.237 77 W CA -3.254 54.066 57.345 -0.042 0.000 1.283 77 W CB -0.731 28.680 29.460 -0.082 0.000 1.131 77 W HN -0.237 nan 8.180 nan 0.000 0.606 78 P HA 0.022 nan 4.420 nan 0.000 0.265 78 P C -2.091 175.269 177.300 0.099 0.000 1.193 78 P CA -0.476 62.680 63.100 0.094 0.000 0.765 78 P CB -0.135 31.592 31.700 0.045 0.000 0.823 79 P HA 0.202 nan 4.420 nan 0.000 0.273 79 P C -2.578 174.757 177.300 0.058 0.000 1.250 79 P CA -1.588 61.545 63.100 0.056 0.000 0.793 79 P CB -0.735 30.985 31.700 0.034 0.000 1.011 80 P HA 0.149 nan 4.420 nan 0.000 0.271 80 P C -0.677 176.655 177.300 0.053 0.000 1.233 80 P CA 0.499 63.639 63.100 0.066 0.000 0.789 80 P CB 0.206 31.946 31.700 0.067 0.000 0.951 81 D N -1.130 119.306 120.400 0.060 0.000 2.677 81 D HA 0.255 4.893 4.640 -0.004 0.000 0.298 81 D C 0.577 176.915 176.300 0.065 0.000 1.250 81 D CA -0.851 53.179 54.000 0.050 0.000 0.888 81 D CB 0.167 40.989 40.800 0.037 0.000 1.397 81 D HN -0.025 nan 8.370 nan 0.000 0.461 82 R N -0.274 120.259 120.500 0.054 0.000 2.174 82 R HA -0.063 4.274 4.340 -0.004 0.000 0.253 82 R C 1.562 177.912 176.300 0.083 0.000 1.165 82 R CA 1.330 57.469 56.100 0.064 0.000 0.984 82 R CB -1.660 28.666 30.300 0.044 0.000 0.873 82 R HN 0.310 nan 8.270 nan 0.000 0.456 83 V N -1.175 118.784 119.914 0.075 0.000 2.992 83 V HA 0.332 4.450 4.120 -0.004 0.000 0.250 83 V C 0.926 177.090 176.094 0.118 0.000 1.090 83 V CA 1.309 63.665 62.300 0.093 0.000 1.101 83 V CB 0.518 32.374 31.823 0.056 0.000 0.743 83 V HN 0.597 nan 8.190 nan 0.000 0.468 84 G N -0.411 108.440 108.800 0.085 0.000 2.616 84 G HA2 0.613 4.570 3.960 -0.004 0.000 0.294 84 G HA3 0.613 4.570 3.960 -0.004 0.000 0.294 84 G C -1.530 173.434 174.900 0.106 0.000 1.489 84 G CA -0.652 44.492 45.100 0.074 0.000 0.836 84 G HN 0.077 nan 8.290 nan 0.000 0.527 85 R N 0.474 121.060 120.500 0.143 0.000 2.566 85 R HA 0.495 4.832 4.340 -0.004 0.000 0.271 85 R C -1.426 174.994 176.300 0.201 0.000 1.071 85 R CA -0.545 55.670 56.100 0.191 0.000 0.915 85 R CB 1.795 32.253 30.300 0.263 0.000 1.228 85 R HN 0.604 nan 8.270 nan 0.000 0.449 86 Q N 2.082 122.002 119.800 0.200 0.000 2.377 86 Q HA 0.393 4.731 4.340 -0.004 0.000 0.271 86 Q C -1.226 174.919 176.000 0.241 0.000 1.077 86 Q CA -0.911 55.013 55.803 0.201 0.000 0.820 86 Q CB 3.095 32.042 28.738 0.348 0.000 1.347 86 Q HN 0.507 nan 8.270 nan 0.000 0.444 87 E N 1.546 121.858 120.200 0.186 0.000 2.272 87 E HA 0.566 4.914 4.350 -0.004 0.000 0.269 87 E C -1.537 175.219 176.600 0.260 0.000 0.877 87 E CA -0.606 55.916 56.400 0.203 0.000 0.755 87 E CB 2.395 32.160 29.700 0.107 0.000 1.192 87 E HN 0.266 nan 8.360 nan 0.000 0.422 88 L N 2.364 123.838 121.223 0.419 0.000 2.438 88 L HA 0.485 4.823 4.340 -0.004 0.000 0.270 88 L C -1.416 175.691 176.870 0.394 0.000 0.972 88 L CA -0.433 54.690 54.840 0.471 0.000 0.831 88 L CB 1.850 44.323 42.059 0.690 0.000 1.273 88 L HN 0.700 nan 8.230 nan 0.000 0.405 89 E N 5.449 125.818 120.200 0.282 0.000 2.224 89 E HA 0.580 4.928 4.350 -0.004 0.000 0.265 89 E C -1.688 175.078 176.600 0.278 0.000 0.878 89 E CA -0.560 55.983 56.400 0.238 0.000 0.759 89 E CB 2.079 31.931 29.700 0.253 0.000 1.164 89 E HN 0.563 nan 8.360 nan 0.000 0.414 90 I N 3.890 124.641 120.570 0.302 0.000 2.533 90 I HA 0.335 4.503 4.170 -0.004 0.000 0.290 90 I C -0.860 175.490 176.117 0.388 0.000 1.056 90 I CA -1.175 60.267 61.300 0.236 0.000 1.057 90 I CB 2.157 40.274 38.000 0.196 0.000 1.240 90 I HN 0.269 nan 8.210 nan 0.000 0.423 91 V N 6.860 126.827 119.914 0.089 0.000 2.370 91 V HA 0.515 4.633 4.120 -0.004 0.000 0.283 91 V C -0.422 175.625 176.094 -0.077 0.000 1.023 91 V CA -0.450 61.780 62.300 -0.117 0.000 0.857 91 V CB 1.362 32.940 31.823 -0.409 0.000 0.985 91 V HN 0.507 nan 8.190 nan 0.000 0.443 92 I N 2.930 123.536 120.570 0.060 0.000 2.512 92 I HA 0.889 5.057 4.170 -0.004 0.000 0.287 92 I C 0.701 176.894 176.117 0.127 0.000 1.069 92 I CA 0.041 61.447 61.300 0.176 0.000 1.056 92 I CB 1.279 39.416 38.000 0.228 0.000 1.229 92 I HN 0.792 nan 8.210 nan 0.000 0.429 93 G N 4.431 113.306 108.800 0.125 0.000 2.611 93 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.301 93 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.301 93 G C 0.343 175.271 174.900 0.047 0.000 1.233 93 G CA 0.925 46.072 45.100 0.078 0.000 0.993 93 G HN 0.652 nan 8.290 nan 0.000 0.553 94 D N 1.990 122.414 120.400 0.041 0.000 2.398 94 D HA 0.264 4.902 4.640 -0.004 0.000 0.210 94 D C 0.695 177.017 176.300 0.037 0.000 1.094 94 D CA 0.306 54.320 54.000 0.024 0.000 0.839 94 D CB 0.265 41.078 40.800 0.023 0.000 0.963 94 D HN 0.593 nan 8.370 nan 0.000 0.506 95 E N 0.346 120.581 120.200 0.058 0.000 2.289 95 E HA 0.200 4.548 4.350 -0.004 0.000 0.278 95 E C -0.240 176.440 176.600 0.133 0.000 1.032 95 E CA -0.025 56.425 56.400 0.084 0.000 0.854 95 E CB 1.362 31.117 29.700 0.092 0.000 1.046 95 E HN 0.208 nan 8.360 nan 0.000 0.409 96 H N 3.860 122.930 119.070 -0.001 0.000 2.589 96 H HA 0.319 4.873 4.556 -0.003 0.000 0.335 96 H C -0.725 174.572 175.328 -0.051 0.000 1.019 96 H CA -1.032 55.008 56.048 -0.013 0.000 1.213 96 H CB 0.693 30.440 29.762 -0.024 0.000 1.472 96 H HN 0.389 nan 8.280 nan 0.000 0.508 97 I N 1.829 122.395 120.570 -0.007 0.000 2.646 97 I HA 0.437 4.605 4.170 -0.004 0.000 0.299 97 I C -0.414 175.491 176.117 -0.354 0.000 1.036 97 I CA -0.749 60.411 61.300 -0.234 0.000 1.074 97 I CB 1.581 39.514 38.000 -0.111 0.000 1.258 97 I HN 0.395 nan 8.210 nan 0.000 0.430 98 S N 3.995 119.365 115.700 -0.549 0.000 2.619 98 S HA 0.786 5.254 4.470 -0.004 0.000 0.280 98 S C -1.270 172.982 174.600 -0.581 0.000 1.150 98 S CA -0.330 57.638 58.200 -0.387 0.000 0.978 98 S CB 1.102 64.113 63.200 -0.315 0.000 1.041 98 S HN 0.397 nan 8.310 nan 0.000 0.485 99 F N 1.347 121.277 119.950 -0.034 0.000 2.532 99 F HA 0.595 5.119 4.527 -0.004 0.000 0.321 99 F C 0.493 176.291 175.800 -0.003 0.000 1.089 99 F CA -0.626 57.323 58.000 -0.084 0.000 0.926 99 F CB 2.399 41.388 39.000 -0.018 0.000 1.168 99 F HN 0.253 nan 8.300 nan 0.000 0.459 100 T N 1.579 116.208 114.554 0.124 0.000 2.881 100 T HA 0.664 5.011 4.350 -0.004 0.000 0.291 100 T C -0.487 174.288 174.700 0.126 0.000 0.990 100 T CA -0.652 61.513 62.100 0.110 0.000 0.976 100 T CB 1.564 70.450 68.868 0.030 0.000 0.970 100 T HN 0.702 nan 8.240 nan 0.000 0.438 101 T N 0.184 114.829 114.554 0.151 0.000 2.618 101 T HA 0.692 5.040 4.350 -0.004 0.000 0.286 101 T C 0.345 175.117 174.700 0.120 0.000 1.027 101 T CA -0.982 61.203 62.100 0.141 0.000 1.063 101 T CB 0.895 69.835 68.868 0.120 0.000 1.440 101 T HN 0.578 nan 8.240 nan 0.000 0.505 102 S N 0.204 115.960 115.700 0.094 0.000 2.671 102 S HA 0.468 4.936 4.470 -0.004 0.000 0.272 102 S C 0.081 174.730 174.600 0.083 0.000 1.174 102 S CA -0.963 57.281 58.200 0.074 0.000 1.004 102 S CB -0.051 63.174 63.200 0.041 0.000 1.077 102 S HN 0.922 nan 8.310 nan 0.000 0.553 103 K N -0.422 120.005 120.400 0.044 0.000 2.230 103 K HA 0.477 4.794 4.320 -0.004 0.000 0.253 103 K C -0.767 175.855 176.600 0.036 0.000 1.008 103 K CA -0.432 55.873 56.287 0.030 0.000 0.910 103 K CB 0.163 32.614 32.500 -0.082 0.000 0.994 103 K HN 0.635 nan 8.250 nan 0.000 0.495 104 I N 2.149 122.760 120.570 0.069 0.000 2.588 104 I HA 0.115 4.283 4.170 -0.004 0.000 0.278 104 I C 0.750 176.906 176.117 0.064 0.000 1.144 104 I CA -0.582 60.748 61.300 0.049 0.000 1.074 104 I CB 1.422 39.450 38.000 0.046 0.000 1.235 104 I HN 1.071 nan 8.210 nan 0.000 0.472 105 G N 3.910 112.713 108.800 0.005 0.000 2.203 105 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.178 105 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.178 105 G C 0.616 175.529 174.900 0.021 0.000 1.480 105 G CA 0.925 46.033 45.100 0.013 0.000 0.966 105 G HN 0.498 nan 8.290 nan 0.000 0.424 106 S N -2.169 113.465 115.700 -0.109 0.000 2.589 106 S HA 0.430 4.898 4.470 -0.004 0.000 0.272 106 S C 1.854 176.124 174.600 -0.550 0.000 1.096 106 S CA -0.381 57.617 58.200 -0.337 0.000 0.985 106 S CB 0.344 63.444 63.200 -0.166 0.000 1.278 106 S HN 0.276 nan 8.310 nan 0.000 0.528 107 L N 1.292 122.171 121.223 -0.573 0.000 2.291 107 L HA 0.103 4.441 4.340 -0.004 0.000 0.214 107 L C 2.131 178.836 176.870 -0.275 0.000 1.120 107 L CA 0.544 55.087 54.840 -0.496 0.000 0.799 107 L CB -0.380 41.450 42.059 -0.382 0.000 0.925 107 L HN 0.568 nan 8.230 nan 0.000 0.446 108 I N 0.267 120.718 120.570 -0.198 0.000 2.163 108 I HA -0.332 3.835 4.170 -0.004 0.000 0.243 108 I C 2.122 178.161 176.117 -0.129 0.000 1.085 108 I CA 1.468 62.690 61.300 -0.130 0.000 1.347 108 I CB -0.271 37.675 38.000 -0.090 0.000 1.044 108 I HN 0.354 nan 8.210 nan 0.000 0.408 109 D N 0.196 120.508 120.400 -0.147 0.000 2.117 109 D HA -0.164 4.474 4.640 -0.004 0.000 0.197 109 D C 2.202 178.410 176.300 -0.153 0.000 0.987 109 D CA 1.644 55.567 54.000 -0.128 0.000 0.829 109 D CB -0.516 40.214 40.800 -0.116 0.000 0.961 109 D HN 0.380 nan 8.370 nan 0.000 0.460 110 V N 1.178 120.961 119.914 -0.219 0.000 2.358 110 V HA -0.174 3.944 4.120 -0.004 0.000 0.246 110 V C 1.602 177.596 176.094 -0.166 0.000 1.047 110 V CA 1.620 63.784 62.300 -0.228 0.000 1.035 110 V CB -0.498 31.143 31.823 -0.303 0.000 0.658 110 V HN -0.063 nan 8.190 nan 0.000 0.452 111 N N 0.523 119.135 118.700 -0.147 0.000 2.364 111 N HA -0.101 4.636 4.740 -0.004 0.000 0.183 111 N C 1.792 177.261 175.510 -0.069 0.000 1.022 111 N CA 1.530 54.523 53.050 -0.095 0.000 0.883 111 N CB -0.335 38.102 38.487 -0.084 0.000 0.965 111 N HN 0.701 nan 8.380 nan 0.000 0.438 112 Q N -0.024 119.732 119.800 -0.074 0.000 2.319 112 Q HA 0.113 4.450 4.340 -0.004 0.000 0.202 112 Q C 0.327 176.301 176.000 -0.044 0.000 0.896 112 Q CA -0.156 55.616 55.803 -0.051 0.000 0.942 112 Q CB 0.468 29.176 28.738 -0.050 0.000 1.083 112 Q HN 0.294 nan 8.270 nan 0.000 0.510 113 S N -0.247 115.418 115.700 -0.058 0.000 2.686 113 S HA 0.219 4.687 4.470 -0.004 0.000 0.270 113 S C 0.731 175.325 174.600 -0.011 0.000 1.194 113 S CA -0.645 57.529 58.200 -0.044 0.000 0.990 113 S CB 1.120 64.264 63.200 -0.092 0.000 1.029 113 S HN 0.045 nan 8.310 nan 0.000 0.560 114 K N -0.284 120.130 120.400 0.023 0.000 2.459 114 K HA 0.145 4.463 4.320 -0.004 0.000 0.193 114 K C -0.333 176.315 176.600 0.080 0.000 1.030 114 K CA 0.602 56.920 56.287 0.052 0.000 1.026 114 K CB -0.056 32.486 32.500 0.070 0.000 0.809 114 K HN 0.591 nan 8.250 nan 0.000 0.504 115 D N -0.134 120.315 120.400 0.081 0.000 2.621 115 D HA 0.143 4.781 4.640 -0.004 0.000 0.274 115 D C -2.307 174.002 176.300 0.016 0.000 1.215 115 D CA -2.147 51.921 54.000 0.113 0.000 0.810 115 D CB 1.077 42.064 40.800 0.311 0.000 1.248 115 D HN -0.221 nan 8.370 nan 0.000 0.517 116 P HA -0.102 nan 4.420 nan 0.000 0.216 116 P C 1.058 178.340 177.300 -0.031 0.000 1.150 116 P CA 1.001 64.070 63.100 -0.051 0.000 0.837 116 P CB 0.651 32.332 31.700 -0.031 0.000 0.786 117 E N -0.597 119.619 120.200 0.028 0.000 2.046 117 E HA -0.045 4.303 4.350 -0.004 0.000 0.190 117 E C 2.318 178.971 176.600 0.089 0.000 0.982 117 E CA 1.506 57.943 56.400 0.061 0.000 0.800 117 E CB -1.308 28.439 29.700 0.079 0.000 0.756 117 E HN 0.162 nan 8.360 nan 0.000 0.449 118 G N 0.375 109.262 108.800 0.145 0.000 2.421 118 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.216 118 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.216 118 G C 1.521 176.463 174.900 0.070 0.000 1.171 118 G CA 0.592 45.850 45.100 0.264 0.000 0.775 118 G HN 0.167 nan 8.290 nan 0.000 0.543 119 L N -0.238 120.814 121.223 -0.284 0.000 2.217 119 L HA 0.063 4.400 4.340 -0.004 0.000 0.211 119 L C 2.902 179.630 176.870 -0.236 0.000 1.107 119 L CA 0.686 55.144 54.840 -0.638 0.000 0.783 119 L CB -0.229 41.367 42.059 -0.771 0.000 0.919 119 L HN 0.203 nan 8.230 nan 0.000 0.442 120 R N -0.137 120.283 120.500 -0.133 0.000 2.073 120 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 120 R C 2.174 178.494 176.300 0.033 0.000 1.134 120 R CA 1.620 57.663 56.100 -0.094 0.000 0.952 120 R CB -0.197 30.099 30.300 -0.006 0.000 0.850 120 R HN 0.140 nan 8.270 nan 0.000 0.433 121 V N 0.924 120.912 119.914 0.124 0.000 2.332 121 V HA -0.250 3.868 4.120 -0.004 0.000 0.248 121 V C 2.029 178.198 176.094 0.125 0.000 1.055 121 V CA 1.995 64.404 62.300 0.181 0.000 1.038 121 V CB -0.686 31.244 31.823 0.177 0.000 0.651 121 V HN 0.352 nan 8.190 nan 0.000 0.450 122 F N 0.100 119.991 119.950 -0.098 0.000 2.113 122 F HA -0.213 4.312 4.527 -0.003 0.000 0.297 122 F C 2.342 178.057 175.800 -0.142 0.000 1.103 122 F CA 1.870 59.766 58.000 -0.173 0.000 1.248 122 F CB -0.596 38.173 39.000 -0.385 0.000 0.999 122 F HN 0.225 nan 8.300 nan 0.000 0.475 123 Y N -0.034 120.122 120.300 -0.240 0.000 2.114 123 Y HA -0.356 4.192 4.550 -0.004 0.000 0.282 123 Y C 2.140 177.820 175.900 -0.367 0.000 1.165 123 Y CA 2.289 60.166 58.100 -0.372 0.000 1.148 123 Y CB -1.090 37.115 38.460 -0.424 0.000 0.972 123 Y HN 0.244 nan 8.280 nan 0.000 0.504 124 Y N -1.190 119.024 120.300 -0.143 0.000 2.200 124 Y HA -0.226 4.322 4.550 -0.003 0.000 0.290 124 Y C 2.367 178.108 175.900 -0.265 0.000 1.137 124 Y CA 0.833 58.808 58.100 -0.207 0.000 1.163 124 Y CB -0.449 37.987 38.460 -0.040 0.000 0.988 124 Y HN 0.259 nan 8.280 nan 0.000 0.518 125 L N -0.463 120.708 121.223 -0.086 0.000 2.046 125 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 125 L C 2.135 178.826 176.870 -0.299 0.000 1.077 125 L CA 1.355 56.105 54.840 -0.150 0.000 0.747 125 L CB -0.773 41.223 42.059 -0.104 0.000 0.896 125 L HN 0.013 nan 8.230 nan 0.000 0.432 126 V N -0.246 119.357 119.914 -0.518 0.000 2.287 126 V HA -0.361 3.757 4.120 -0.004 0.000 0.248 126 V C 2.621 178.409 176.094 -0.510 0.000 1.053 126 V CA 2.211 64.117 62.300 -0.657 0.000 1.027 126 V CB -0.678 30.613 31.823 -0.886 0.000 0.646 126 V HN 0.582 nan 8.190 nan 0.000 0.447 127 Q N -0.676 118.836 119.800 -0.480 0.000 2.096 127 Q HA -0.243 4.095 4.340 -0.004 0.000 0.204 127 Q C 2.075 177.921 176.000 -0.257 0.000 0.982 127 Q CA 1.804 57.385 55.803 -0.369 0.000 0.850 127 Q CB -0.261 28.238 28.738 -0.398 0.000 0.901 127 Q HN 0.656 nan 8.270 nan 0.000 0.422 128 D N 0.487 120.761 120.400 -0.209 0.000 2.117 128 D HA -0.106 4.532 4.640 -0.004 0.000 0.198 128 D C 2.009 178.197 176.300 -0.186 0.000 0.982 128 D CA 0.859 54.764 54.000 -0.158 0.000 0.828 128 D CB -0.113 40.620 40.800 -0.112 0.000 0.967 128 D HN 0.215 nan 8.370 nan 0.000 0.464 129 L N 0.694 121.795 121.223 -0.203 0.000 2.027 129 L HA -0.143 4.195 4.340 -0.004 0.000 0.206 129 L C 2.437 179.100 176.870 -0.345 0.000 1.074 129 L CA 1.115 55.848 54.840 -0.177 0.000 0.745 129 L CB -0.305 41.748 42.059 -0.010 0.000 0.898 129 L HN -0.053 nan 8.230 nan 0.000 0.433 130 K N -0.537 119.609 120.400 -0.423 0.000 2.032 130 K HA -0.189 4.129 4.320 -0.004 0.000 0.209 130 K C 2.235 178.341 176.600 -0.823 0.000 1.048 130 K CA 1.718 57.536 56.287 -0.782 0.000 0.927 130 K CB -0.448 31.626 32.500 -0.711 0.000 0.712 130 K HN 0.364 nan 8.250 nan 0.000 0.441 131 C N 1.279 120.342 119.300 -0.396 0.000 2.413 131 C HA -0.128 4.329 4.460 -0.004 0.000 0.276 131 C C 2.586 177.486 174.990 -0.149 0.000 1.248 131 C CA 0.453 59.365 59.018 -0.177 0.000 1.742 131 C CB -0.835 26.847 27.740 -0.098 0.000 2.017 131 C HN 0.485 nan 8.230 nan 0.000 0.481 132 L N 0.571 121.681 121.223 -0.189 0.000 1.994 132 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 132 L C 2.541 179.329 176.870 -0.136 0.000 1.071 132 L CA 1.955 56.716 54.840 -0.131 0.000 0.745 132 L CB -0.763 41.220 42.059 -0.127 0.000 0.892 132 L HN 0.210 nan 8.230 nan 0.000 0.431 133 V N 0.084 119.821 119.914 -0.296 0.000 2.295 133 V HA -0.338 3.779 4.120 -0.004 0.000 0.246 133 V C 2.398 178.402 176.094 -0.150 0.000 1.049 133 V CA 2.114 64.211 62.300 -0.339 0.000 1.024 133 V CB -0.756 30.565 31.823 -0.837 0.000 0.648 133 V HN 0.349 nan 8.190 nan 0.000 0.447 134 F N 0.103 119.944 119.950 -0.181 0.000 2.171 134 F HA -0.198 4.327 4.527 -0.004 0.000 0.300 134 F C 2.709 178.442 175.800 -0.110 0.000 1.090 134 F CA 1.116 59.032 58.000 -0.140 0.000 1.293 134 F CB -0.343 38.616 39.000 -0.069 0.000 1.013 134 F HN 0.127 nan 8.300 nan 0.000 0.486 135 S N 0.831 116.586 115.700 0.093 0.000 2.355 135 S HA -0.133 4.335 4.470 -0.004 0.000 0.222 135 S C 1.983 176.595 174.600 0.019 0.000 1.031 135 S CA 0.943 59.167 58.200 0.040 0.000 0.993 135 S CB -0.462 62.746 63.200 0.015 0.000 0.859 135 S HN 0.236 nan 8.310 nan 0.000 0.453 136 L N 1.065 122.288 121.223 0.001 0.000 2.017 136 L HA -0.113 4.225 4.340 -0.004 0.000 0.208 136 L C 2.241 179.122 176.870 0.017 0.000 1.073 136 L CA 0.971 55.810 54.840 -0.001 0.000 0.745 136 L CB -0.528 41.522 42.059 -0.015 0.000 0.894 136 L HN 0.297 nan 8.230 nan 0.000 0.432 137 I N -0.116 120.445 120.570 -0.014 0.000 2.286 137 I HA -0.136 4.031 4.170 -0.004 0.000 0.245 137 I C 2.668 178.854 176.117 0.115 0.000 1.104 137 I CA 1.607 62.935 61.300 0.046 0.000 1.397 137 I CB -1.821 35.988 38.000 -0.319 0.000 1.072 137 I HN 0.260 nan 8.210 nan 0.000 0.417 138 G N 1.028 109.846 108.800 0.029 0.000 2.440 138 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.218 138 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.218 138 G C 1.623 176.550 174.900 0.044 0.000 1.154 138 G CA 0.426 45.544 45.100 0.030 0.000 0.767 138 G HN 0.190 nan 8.290 nan 0.000 0.552 139 L N -0.275 120.970 121.223 0.036 0.000 2.162 139 L HA 0.138 4.476 4.340 -0.004 0.000 0.205 139 L C 2.338 179.199 176.870 -0.014 0.000 1.086 139 L CA 1.119 55.965 54.840 0.011 0.000 0.778 139 L CB -1.169 40.893 42.059 0.006 0.000 0.928 139 L HN 0.367 nan 8.230 nan 0.000 0.446 140 H N -1.136 117.862 119.070 -0.119 0.000 2.326 140 H HA -0.132 4.422 4.556 -0.004 0.000 0.301 140 H C 1.595 176.695 175.328 -0.379 0.000 1.081 140 H CA 1.916 57.780 56.048 -0.307 0.000 1.334 140 H CB 0.183 29.655 29.762 -0.483 0.000 1.385 140 H HN 0.299 nan 8.280 nan 0.000 0.504 141 F N 0.311 120.278 119.950 0.029 0.000 2.695 141 F HA 0.182 4.707 4.527 -0.003 0.000 0.303 141 F C 0.840 176.621 175.800 -0.032 0.000 1.091 141 F CA -0.325 57.671 58.000 -0.007 0.000 1.300 141 F CB 0.542 39.571 39.000 0.048 0.000 1.071 141 F HN -0.159 nan 8.300 nan 0.000 0.578 142 K N 1.892 122.351 120.400 0.100 0.000 3.156 142 K HA -0.208 4.110 4.320 -0.004 0.000 0.266 142 K C -0.320 176.313 176.600 0.054 0.000 0.966 142 K CA 0.769 57.084 56.287 0.047 0.000 0.719 142 K CB -2.205 30.300 32.500 0.009 0.000 1.333 142 K HN 0.588 nan 8.250 nan 0.000 0.468 143 I N -3.603 117.007 120.570 0.067 0.000 3.133 143 I HA 0.452 4.620 4.170 -0.004 0.000 0.311 143 I C 0.240 176.355 176.117 -0.004 0.000 1.072 143 I CA -1.275 60.042 61.300 0.029 0.000 1.015 143 I CB 1.756 39.773 38.000 0.029 0.000 1.233 143 I HN -0.047 nan 8.210 nan 0.000 0.473 144 K N 2.403 122.787 120.400 -0.028 0.000 2.248 144 K HA 0.486 4.804 4.320 -0.004 0.000 0.281 144 K C -2.383 174.166 176.600 -0.085 0.000 1.054 144 K CA -1.420 54.828 56.287 -0.064 0.000 0.903 144 K CB 0.775 33.235 32.500 -0.067 0.000 1.077 144 K HN 0.459 nan 8.250 nan 0.000 0.474 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.012 63.100 -0.146 0.000 0.800 145 P CB 0.000 31.501 31.700 -0.332 0.000 0.726