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 1n57_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSKNPQVDIA EDNAFFPSEY SLSQYTSPVS DLDGVDYPKP YRGKHKILVI DATA SEQUENCE AADERYLPTD NGKLFSTGNH PIETLLPLYH LHAAGFEFEV ATISGLXTKF DATA SEQUENCE EYWAXPHKDE KVXPFFEQHK SLFRNPKKLA DVVASLNADS EYAAIFVPGG DATA SEQUENCE HGALIGLPES QDVAAALQWA IKNDRFVISL CHGPAAFLAL RHGDNPLNGY DATA SEQUENCE SICAFPDAAD KQTPEIGYXP GHLTWYFGEE LKKXGXNIIN DDITGRVHKD DATA SEQUENCE RKLLTGDSPF AANALGKLAA QEXLAAYAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.773 174.700 0.122 0.000 1.109 5 T CA 0.000 62.170 62.100 0.116 0.000 1.349 5 T CB 0.000 68.956 68.868 0.147 0.000 0.612 6 S N 0.527 116.281 115.700 0.090 0.000 2.549 6 S HA 0.269 4.740 4.470 0.001 0.000 0.279 6 S C 0.916 175.565 174.600 0.081 0.000 1.321 6 S CA -0.496 57.741 58.200 0.062 0.000 1.054 6 S CB 0.283 63.513 63.200 0.049 0.000 0.899 6 S HN 0.689 nan 8.310 nan 0.000 0.497 7 K N 2.773 123.177 120.400 0.007 0.000 2.404 7 K HA 0.122 4.442 4.320 0.001 0.000 0.194 7 K C 0.166 176.758 176.600 -0.014 0.000 1.023 7 K CA -0.212 56.067 56.287 -0.013 0.000 1.094 7 K CB 0.027 32.436 32.500 -0.151 0.000 0.841 7 K HN 0.439 nan 8.250 nan 0.000 0.523 8 N N 2.599 121.295 118.700 -0.007 0.000 2.470 8 N HA 0.092 4.832 4.740 0.001 0.000 0.268 8 N C -2.686 172.820 175.510 -0.008 0.000 1.136 8 N CA -1.771 51.264 53.050 -0.026 0.000 0.961 8 N CB 0.812 39.295 38.487 -0.007 0.000 1.067 8 N HN -0.139 nan 8.380 nan 0.000 0.468 9 P HA -0.072 nan 4.420 nan 0.000 0.263 9 P C -0.751 176.653 177.300 0.175 0.000 1.168 9 P CA 0.581 63.666 63.100 -0.025 0.000 0.759 9 P CB 0.354 31.863 31.700 -0.317 0.000 0.782 10 Q N 1.362 121.320 119.800 0.263 0.000 2.303 10 Q HA 0.315 4.656 4.340 0.001 0.000 0.257 10 Q C -0.231 175.956 176.000 0.312 0.000 0.941 10 Q CA -0.994 54.989 55.803 0.298 0.000 0.931 10 Q CB 1.497 30.401 28.738 0.277 0.000 1.215 10 Q HN 0.238 nan 8.270 nan 0.000 0.437 11 V N 3.059 123.088 119.914 0.192 0.000 2.617 11 V HA -0.091 4.030 4.120 0.001 0.000 0.304 11 V C -0.160 175.760 176.094 -0.291 0.000 1.040 11 V CA 0.655 62.819 62.300 -0.226 0.000 1.149 11 V CB 0.828 32.528 31.823 -0.206 0.000 0.914 11 V HN 0.732 nan 8.190 nan 0.000 0.487 12 D N 5.597 125.591 120.400 -0.677 0.000 2.467 12 D HA 0.172 4.812 4.640 0.001 0.000 0.220 12 D C 1.101 177.177 176.300 -0.374 0.000 1.103 12 D CA -0.366 53.174 54.000 -0.766 0.000 0.886 12 D CB 0.726 40.809 40.800 -1.194 0.000 1.025 12 D HN 0.584 nan 8.370 nan 0.000 0.514 13 I N 0.956 121.423 120.570 -0.172 0.000 2.916 13 I HA -0.008 4.163 4.170 0.001 0.000 0.267 13 I C 1.791 177.842 176.117 -0.110 0.000 1.263 13 I CA 0.437 61.657 61.300 -0.134 0.000 1.471 13 I CB -0.118 37.848 38.000 -0.058 0.000 1.089 13 I HN 0.228 nan 8.210 nan 0.000 0.468 14 A N 0.722 123.501 122.820 -0.068 0.000 2.019 14 A HA -0.121 4.199 4.320 0.001 0.000 0.219 14 A C 1.165 178.662 177.584 -0.145 0.000 1.164 14 A CA 1.485 53.497 52.037 -0.041 0.000 0.644 14 A CB -0.404 18.637 19.000 0.067 0.000 0.805 14 A HN 0.633 nan 8.150 nan 0.000 0.449 15 E N -0.600 119.434 120.200 -0.277 0.000 2.343 15 E HA 0.444 4.794 4.350 0.001 0.000 0.270 15 E C -1.538 174.837 176.600 -0.375 0.000 0.895 15 E CA -0.886 55.250 56.400 -0.440 0.000 0.767 15 E CB 1.252 30.347 29.700 -1.008 0.000 1.248 15 E HN 0.116 nan 8.360 nan 0.000 0.440 16 D N 2.223 122.439 120.400 -0.307 0.000 2.383 16 D HA 0.137 4.777 4.640 0.001 0.000 0.252 16 D C -0.250 175.910 176.300 -0.232 0.000 1.166 16 D CA 0.652 54.517 54.000 -0.225 0.000 0.879 16 D CB 0.273 40.983 40.800 -0.150 0.000 1.164 16 D HN 0.559 nan 8.370 nan 0.000 0.462 17 N N 1.634 120.198 118.700 -0.226 0.000 2.740 17 N HA -0.216 4.524 4.740 0.001 0.000 0.248 17 N C -1.706 173.681 175.510 -0.204 0.000 1.062 17 N CA 1.020 53.984 53.050 -0.144 0.000 0.704 17 N CB -1.028 37.465 38.487 0.010 0.000 0.968 17 N HN 0.465 nan 8.380 nan 0.000 0.547 18 A N 0.080 122.569 122.820 -0.552 0.000 2.355 18 A HA 0.829 5.149 4.320 0.001 0.000 0.324 18 A C -0.789 176.290 177.584 -0.842 0.000 1.117 18 A CA -0.418 51.371 52.037 -0.414 0.000 0.785 18 A CB 0.929 19.735 19.000 -0.323 0.000 1.254 18 A HN 0.157 nan 8.150 nan 0.000 0.453 19 F N 0.383 120.277 119.950 -0.094 0.000 2.581 19 F HA 0.612 5.140 4.527 0.001 0.000 0.311 19 F C -0.510 175.231 175.800 -0.097 0.000 1.113 19 F CA -0.531 57.385 58.000 -0.139 0.000 0.935 19 F CB 1.626 40.596 39.000 -0.050 0.000 1.232 19 F HN 0.494 nan 8.300 nan 0.000 0.445 20 F N 1.964 121.997 119.950 0.137 0.000 2.399 20 F HA 0.480 5.008 4.527 0.001 0.000 0.313 20 F C -1.935 173.753 175.800 -0.187 0.000 1.202 20 F CA -2.492 55.444 58.000 -0.106 0.000 1.192 20 F CB -0.257 38.641 39.000 -0.170 0.000 1.256 20 F HN 0.169 nan 8.300 nan 0.000 0.558 21 P HA 0.050 nan 4.420 nan 0.000 0.268 21 P C -0.674 176.557 177.300 -0.114 0.000 1.208 21 P CA -0.322 62.564 63.100 -0.356 0.000 0.777 21 P CB 0.355 31.619 31.700 -0.727 0.000 0.875 22 S N 0.555 116.249 115.700 -0.011 0.000 2.579 22 S HA 0.006 4.477 4.470 0.001 0.000 0.275 22 S C 1.346 175.991 174.600 0.073 0.000 1.345 22 S CA -0.319 57.916 58.200 0.059 0.000 1.031 22 S CB 0.364 63.622 63.200 0.096 0.000 0.892 22 S HN 0.609 nan 8.310 nan 0.000 0.529 23 E N 0.908 121.157 120.200 0.081 0.000 2.086 23 E HA -0.293 4.057 4.350 0.001 0.000 0.200 23 E C 1.671 178.322 176.600 0.085 0.000 1.012 23 E CA 1.800 58.243 56.400 0.072 0.000 0.812 23 E CB -0.332 29.413 29.700 0.074 0.000 0.743 23 E HN 0.908 nan 8.360 nan 0.000 0.453 24 Y N 1.318 121.623 120.300 0.008 0.000 2.145 24 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 24 Y C 2.641 178.531 175.900 -0.018 0.000 1.145 24 Y CA 2.373 60.469 58.100 -0.007 0.000 1.148 24 Y CB -0.549 37.905 38.460 -0.010 0.000 0.981 24 Y HN 0.180 nan 8.280 nan 0.000 0.507 25 S N 0.017 115.784 115.700 0.111 0.000 2.402 25 S HA -0.173 4.297 4.470 0.001 0.000 0.229 25 S C 1.970 176.596 174.600 0.044 0.000 1.021 25 S CA 1.348 59.592 58.200 0.073 0.000 0.974 25 S CB -1.024 62.432 63.200 0.427 0.000 0.800 25 S HN 0.549 nan 8.310 nan 0.000 0.484 26 L N 2.312 123.579 121.223 0.075 0.000 2.046 26 L HA -0.084 4.257 4.340 0.001 0.000 0.208 26 L C 3.154 180.031 176.870 0.011 0.000 1.077 26 L CA 1.471 56.375 54.840 0.106 0.000 0.747 26 L CB -0.885 41.224 42.059 0.083 0.000 0.896 26 L HN 0.610 nan 8.230 nan 0.000 0.432 27 S N -1.007 114.630 115.700 -0.105 0.000 2.442 27 S HA -0.171 4.299 4.470 0.001 0.000 0.236 27 S C 1.839 176.291 174.600 -0.246 0.000 1.007 27 S CA 0.746 58.855 58.200 -0.152 0.000 0.965 27 S CB -0.109 62.988 63.200 -0.171 0.000 0.773 27 S HN 0.423 nan 8.310 nan 0.000 0.504 28 Q N -0.484 119.055 119.800 -0.435 0.000 2.339 28 Q HA 0.188 4.529 4.340 0.001 0.000 0.205 28 Q C 0.602 176.352 176.000 -0.417 0.000 0.925 28 Q CA 0.946 56.396 55.803 -0.588 0.000 0.898 28 Q CB -0.214 27.879 28.738 -1.076 0.000 1.013 28 Q HN 0.789 nan 8.270 nan 0.000 0.504 29 Y N 0.036 120.350 120.300 0.023 0.000 2.500 29 Y HA 0.210 4.761 4.550 0.001 0.000 0.246 29 Y C 0.676 176.648 175.900 0.119 0.000 1.146 29 Y CA -0.397 57.742 58.100 0.064 0.000 1.230 29 Y CB 0.639 39.130 38.460 0.051 0.000 1.214 29 Y HN -0.078 nan 8.280 nan 0.000 0.526 30 T N -1.909 112.777 114.554 0.221 0.000 2.906 30 T HA 0.846 5.197 4.350 0.001 0.000 0.295 30 T C -0.334 174.410 174.700 0.073 0.000 1.075 30 T CA -0.714 61.491 62.100 0.174 0.000 1.005 30 T CB 2.559 71.570 68.868 0.237 0.000 1.136 30 T HN -0.062 nan 8.240 nan 0.000 0.498 31 S N 1.259 116.973 115.700 0.022 0.000 2.564 31 S HA 0.573 5.043 4.470 0.001 0.000 0.274 31 S C -2.522 171.999 174.600 -0.132 0.000 1.124 31 S CA -1.293 56.888 58.200 -0.032 0.000 0.869 31 S CB 1.667 64.849 63.200 -0.030 0.000 1.105 31 S HN 0.568 nan 8.310 nan 0.000 0.472 32 P HA 0.154 nan 4.420 nan 0.000 0.233 32 P C -0.488 176.622 177.300 -0.316 0.000 1.167 32 P CA 0.514 63.302 63.100 -0.519 0.000 0.770 32 P CB 0.114 31.539 31.700 -0.458 0.000 0.837 33 V N -0.514 119.298 119.914 -0.170 0.000 2.638 33 V HA 0.329 4.450 4.120 0.001 0.000 0.306 33 V C 0.395 176.441 176.094 -0.081 0.000 1.052 33 V CA -0.872 61.361 62.300 -0.113 0.000 0.885 33 V CB 1.877 33.653 31.823 -0.078 0.000 0.999 33 V HN 0.012 nan 8.190 nan 0.000 0.424 34 S N 1.699 117.352 115.700 -0.078 0.000 2.655 34 S HA 0.298 4.769 4.470 0.001 0.000 0.265 34 S C 0.178 174.751 174.600 -0.044 0.000 1.240 34 S CA -0.412 57.752 58.200 -0.060 0.000 0.986 34 S CB 0.994 64.153 63.200 -0.069 0.000 0.985 34 S HN 0.680 nan 8.310 nan 0.000 0.562 35 D N 0.352 120.738 120.400 -0.022 0.000 2.370 35 D HA 0.205 4.845 4.640 0.001 0.000 0.230 35 D C 0.045 176.339 176.300 -0.010 0.000 1.143 35 D CA -0.217 53.783 54.000 -0.000 0.000 0.834 35 D CB -0.532 40.294 40.800 0.043 0.000 0.944 35 D HN 0.433 nan 8.370 nan 0.000 0.504 36 L N 1.458 122.645 121.223 -0.060 0.000 2.601 36 L HA 0.157 4.498 4.340 0.001 0.000 0.277 36 L C -0.168 176.651 176.870 -0.086 0.000 1.219 36 L CA 0.865 55.645 54.840 -0.101 0.000 0.915 36 L CB 0.238 42.124 42.059 -0.289 0.000 1.160 36 L HN -0.123 nan 8.230 nan 0.000 0.494 37 D N 2.515 122.908 120.400 -0.012 0.000 2.653 37 D HA 0.508 5.149 4.640 0.001 0.000 0.258 37 D C 0.208 176.552 176.300 0.073 0.000 1.252 37 D CA 0.334 54.332 54.000 -0.004 0.000 0.777 37 D CB 1.455 42.262 40.800 0.012 0.000 1.339 37 D HN 0.785 nan 8.370 nan 0.000 0.422 38 G N 0.476 109.291 108.800 0.025 0.000 2.176 38 G HA2 -0.133 3.827 3.960 0.001 0.000 0.252 38 G HA3 -0.133 3.827 3.960 0.001 0.000 0.252 38 G C 0.440 175.345 174.900 0.010 0.000 1.024 38 G CA 0.317 45.438 45.100 0.036 0.000 0.755 38 G HN 1.215 nan 8.290 nan 0.000 0.507 39 V N -0.426 119.437 119.914 -0.084 0.000 2.276 39 V HA 0.631 4.752 4.120 0.001 0.000 0.249 39 V C -0.262 175.677 176.094 -0.258 0.000 1.160 39 V CA 0.143 62.351 62.300 -0.153 0.000 1.042 39 V CB 1.066 32.817 31.823 -0.119 0.000 1.224 39 V HN 0.302 nan 8.190 nan 0.000 0.496 40 D N 5.653 125.651 120.400 -0.670 0.000 2.363 40 D HA 0.342 4.982 4.640 0.001 0.000 0.258 40 D C -1.314 174.558 176.300 -0.714 0.000 1.259 40 D CA -0.246 53.473 54.000 -0.469 0.000 0.921 40 D CB 0.486 41.123 40.800 -0.272 0.000 1.201 40 D HN 0.598 nan 8.370 nan 0.000 0.524 41 Y N 3.303 123.649 120.300 0.076 0.000 2.686 41 Y HA 0.315 4.866 4.550 0.002 0.000 0.331 41 Y C -1.345 174.589 175.900 0.057 0.000 0.996 41 Y CA -1.523 56.623 58.100 0.076 0.000 1.293 41 Y CB 1.735 40.254 38.460 0.098 0.000 1.092 41 Y HN 0.205 nan 8.280 nan 0.000 0.524 42 P HA -0.093 nan 4.420 nan 0.000 0.225 42 P C 0.173 177.524 177.300 0.085 0.000 1.156 42 P CA 0.898 64.046 63.100 0.080 0.000 0.787 42 P CB 0.618 32.348 31.700 0.049 0.000 0.802 43 K N 1.073 121.540 120.400 0.111 0.000 2.842 43 K HA 0.288 4.608 4.320 0.001 0.000 0.176 43 K C -2.420 174.238 176.600 0.098 0.000 1.080 43 K CA -1.863 54.475 56.287 0.086 0.000 0.954 43 K CB 0.791 33.337 32.500 0.077 0.000 1.203 43 K HN -0.059 nan 8.250 nan 0.000 0.611 44 P HA -0.104 nan 4.420 nan 0.000 0.270 44 P C -0.623 176.670 177.300 -0.013 0.000 1.223 44 P CA -0.180 62.944 63.100 0.040 0.000 0.785 44 P CB 0.431 32.133 31.700 0.004 0.000 0.923 45 Y N 1.959 122.108 120.300 -0.252 0.000 2.597 45 Y HA -0.003 4.548 4.550 0.001 0.000 0.336 45 Y C 1.428 177.105 175.900 -0.372 0.000 1.216 45 Y CA 0.306 58.172 58.100 -0.391 0.000 1.463 45 Y CB 0.607 38.525 38.460 -0.903 0.000 1.303 45 Y HN 0.299 nan 8.280 nan 0.000 0.576 46 R N 3.708 123.733 120.500 -0.792 0.000 2.476 46 R HA 0.202 4.543 4.340 0.001 0.000 0.276 46 R C 0.793 176.610 176.300 -0.806 0.000 0.941 46 R CA 0.163 55.885 56.100 -0.631 0.000 1.088 46 R CB 0.699 30.800 30.300 -0.332 0.000 1.216 46 R HN 0.865 nan 8.270 nan 0.000 0.533 47 G N 0.719 108.589 108.800 -1.551 0.000 2.516 47 G HA2 0.025 3.986 3.960 0.001 0.000 0.276 47 G HA3 0.025 3.986 3.960 0.001 0.000 0.276 47 G C 0.307 174.919 174.900 -0.481 0.000 1.390 47 G CA -0.313 44.225 45.100 -0.935 0.000 1.050 47 G HN 0.051 nan 8.290 nan 0.000 0.519 48 K N -1.033 119.344 120.400 -0.039 0.000 2.355 48 K HA 0.124 4.445 4.320 0.001 0.000 0.198 48 K C 0.390 177.134 176.600 0.240 0.000 1.039 48 K CA -0.111 56.216 56.287 0.067 0.000 1.075 48 K CB 0.225 32.753 32.500 0.046 0.000 0.870 48 K HN 0.519 nan 8.250 nan 0.000 0.540 49 H N 1.615 120.823 119.070 0.230 0.000 3.001 49 H HA 0.042 4.598 4.556 0.001 0.000 0.334 49 H C -0.100 175.382 175.328 0.256 0.000 1.034 49 H CA 0.608 56.786 56.048 0.218 0.000 1.420 49 H CB 0.639 30.543 29.762 0.235 0.000 1.405 49 H HN -0.058 nan 8.280 nan 0.000 0.593 50 K N 2.532 123.108 120.400 0.294 0.000 2.295 50 K HA 0.366 4.686 4.320 0.001 0.000 0.239 50 K C -0.450 176.396 176.600 0.410 0.000 0.991 50 K CA -0.997 55.486 56.287 0.327 0.000 0.845 50 K CB 1.878 34.519 32.500 0.234 0.000 1.197 50 K HN 0.346 nan 8.250 nan 0.000 0.441 51 I N 2.153 122.947 120.570 0.374 0.000 2.416 51 I HA 0.059 4.230 4.170 0.001 0.000 0.288 51 I C -0.257 176.084 176.117 0.375 0.000 1.051 51 I CA -0.448 61.053 61.300 0.335 0.000 1.375 51 I CB 0.274 38.437 38.000 0.271 0.000 1.407 51 I HN 0.230 nan 8.210 nan 0.000 0.516 52 L N 8.820 130.202 121.223 0.266 0.000 2.260 52 L HA 0.431 4.772 4.340 0.001 0.000 0.289 52 L C -0.411 176.543 176.870 0.140 0.000 1.057 52 L CA -0.025 54.847 54.840 0.054 0.000 0.811 52 L CB 0.924 42.754 42.059 -0.382 0.000 1.184 52 L HN 0.345 nan 8.230 nan 0.000 0.429 53 V N 7.144 127.158 119.914 0.167 0.000 2.370 53 V HA 0.384 4.505 4.120 0.001 0.000 0.279 53 V C 0.328 176.451 176.094 0.048 0.000 1.029 53 V CA -0.457 61.938 62.300 0.157 0.000 0.870 53 V CB 1.302 33.261 31.823 0.226 0.000 0.984 53 V HN 0.580 nan 8.190 nan 0.000 0.451 54 I N 4.919 125.479 120.570 -0.016 0.000 2.297 54 I HA 0.628 4.799 4.170 0.001 0.000 0.291 54 I C 0.550 176.611 176.117 -0.093 0.000 1.033 54 I CA 0.079 61.352 61.300 -0.044 0.000 1.253 54 I CB 1.114 39.093 38.000 -0.034 0.000 1.396 54 I HN 0.723 nan 8.210 nan 0.000 0.476 55 A N 5.143 127.920 122.820 -0.072 0.000 2.344 55 A HA 0.917 5.237 4.320 0.001 0.000 0.307 55 A C -0.300 177.201 177.584 -0.139 0.000 1.151 55 A CA -0.697 51.264 52.037 -0.126 0.000 0.842 55 A CB 1.256 20.207 19.000 -0.081 0.000 1.350 55 A HN 0.698 nan 8.150 nan 0.000 0.459 56 A N 0.346 123.041 122.820 -0.207 0.000 2.328 56 A HA 0.493 4.814 4.320 0.001 0.000 0.284 56 A C 0.169 177.651 177.584 -0.169 0.000 1.160 56 A CA 0.115 52.040 52.037 -0.187 0.000 0.818 56 A CB -0.005 18.855 19.000 -0.235 0.000 1.087 56 A HN 0.781 nan 8.150 nan 0.000 0.504 57 D N 1.011 121.347 120.400 -0.106 0.000 2.349 57 D HA 0.122 4.762 4.640 0.001 0.000 0.214 57 D C 0.158 176.421 176.300 -0.062 0.000 1.063 57 D CA 0.227 54.183 54.000 -0.073 0.000 0.847 57 D CB 0.367 41.145 40.800 -0.036 0.000 0.933 57 D HN 0.454 nan 8.370 nan 0.000 0.513 58 E N 0.227 120.378 120.200 -0.082 0.000 2.224 58 E HA 0.327 4.678 4.350 0.001 0.000 0.265 58 E C 0.439 176.949 176.600 -0.151 0.000 0.878 58 E CA -0.698 55.664 56.400 -0.063 0.000 0.759 58 E CB 1.911 31.603 29.700 -0.013 0.000 1.164 58 E HN -0.076 nan 8.360 nan 0.000 0.414 59 R N 3.246 123.605 120.500 -0.236 0.000 2.127 59 R HA 0.103 4.444 4.340 0.001 0.000 0.217 59 R C -0.259 175.674 176.300 -0.613 0.000 1.074 59 R CA 0.594 56.393 56.100 -0.501 0.000 0.991 59 R CB 0.167 30.032 30.300 -0.724 0.000 0.895 59 R HN 0.462 nan 8.270 nan 0.000 0.450 60 Y N 1.096 121.359 120.300 -0.061 0.000 2.367 60 Y HA 0.287 4.838 4.550 0.001 0.000 0.342 60 Y C -0.488 175.403 175.900 -0.014 0.000 0.979 60 Y CA -1.056 57.016 58.100 -0.047 0.000 1.161 60 Y CB 1.305 39.743 38.460 -0.037 0.000 1.155 60 Y HN -0.011 nan 8.280 nan 0.000 0.503 61 L N 7.703 128.993 121.223 0.112 0.000 2.287 61 L HA 0.638 4.979 4.340 0.001 0.000 0.287 61 L C -2.643 174.322 176.870 0.158 0.000 1.022 61 L CA -2.564 52.348 54.840 0.120 0.000 0.814 61 L CB 1.043 43.164 42.059 0.105 0.000 1.217 61 L HN 0.280 nan 8.230 nan 0.000 0.420 62 P HA 0.182 nan 4.420 nan 0.000 0.271 62 P C -0.661 176.702 177.300 0.104 0.000 1.220 62 P CA -0.164 63.006 63.100 0.118 0.000 0.768 62 P CB 0.555 32.317 31.700 0.103 0.000 0.848 63 T N -1.144 113.464 114.554 0.091 0.000 2.893 63 T HA 0.233 4.583 4.350 0.001 0.000 0.279 63 T C 1.056 175.795 174.700 0.065 0.000 0.991 63 T CA -0.467 61.668 62.100 0.058 0.000 0.950 63 T CB 0.462 69.342 68.868 0.020 0.000 1.223 63 T HN 0.365 nan 8.240 nan 0.000 0.585 64 D N -0.613 119.829 120.400 0.070 0.000 2.363 64 D HA -0.112 4.529 4.640 0.001 0.000 0.220 64 D C 0.991 177.329 176.300 0.064 0.000 0.994 64 D CA 0.490 54.537 54.000 0.079 0.000 0.890 64 D CB -0.708 40.153 40.800 0.101 0.000 0.906 64 D HN 0.837 nan 8.370 nan 0.000 0.530 65 N N -1.258 117.474 118.700 0.054 0.000 2.214 65 N HA 0.198 4.939 4.740 0.001 0.000 0.214 65 N C 1.244 176.780 175.510 0.042 0.000 1.132 65 N CA 0.158 53.233 53.050 0.040 0.000 0.856 65 N CB 0.699 39.200 38.487 0.023 0.000 1.020 65 N HN 0.191 nan 8.380 nan 0.000 0.509 66 G N 1.266 110.098 108.800 0.053 0.000 2.253 66 G HA2 -0.314 3.647 3.960 0.001 0.000 0.251 66 G HA3 -0.314 3.647 3.960 0.001 0.000 0.251 66 G C -0.065 174.880 174.900 0.076 0.000 0.998 66 G CA -0.016 45.118 45.100 0.057 0.000 0.621 66 G HN 0.379 nan 8.290 nan 0.000 0.524 67 K N 0.433 120.889 120.400 0.094 0.000 2.355 67 K HA 0.531 4.852 4.320 0.001 0.000 0.270 67 K C 0.441 177.143 176.600 0.170 0.000 1.003 67 K CA -0.171 56.216 56.287 0.167 0.000 0.957 67 K CB 0.791 33.397 32.500 0.177 0.000 0.939 67 K HN 0.256 nan 8.250 nan 0.000 0.482 68 L N 3.525 124.867 121.223 0.199 0.000 2.289 68 L HA 0.344 4.685 4.340 0.001 0.000 0.285 68 L C -0.112 176.952 176.870 0.322 0.000 1.049 68 L CA -0.635 54.333 54.840 0.214 0.000 0.804 68 L CB 0.491 42.642 42.059 0.153 0.000 1.195 68 L HN 0.545 nan 8.230 nan 0.000 0.428 69 F N 2.477 122.486 119.950 0.098 0.000 2.424 69 F HA 0.169 4.696 4.527 0.001 0.000 0.356 69 F C 0.790 176.631 175.800 0.069 0.000 1.110 69 F CA -0.461 57.560 58.000 0.036 0.000 1.161 69 F CB 1.157 40.109 39.000 -0.080 0.000 1.115 69 F HN 0.439 nan 8.300 nan 0.000 0.507 70 S N 5.587 121.287 115.700 0.001 0.000 2.494 70 S HA 0.173 4.643 4.470 0.001 0.000 0.312 70 S C 0.132 174.510 174.600 -0.371 0.000 1.121 70 S CA -0.107 57.974 58.200 -0.197 0.000 1.068 70 S CB 0.151 63.319 63.200 -0.052 0.000 1.141 70 S HN 0.947 nan 8.310 nan 0.000 0.527 71 T N 3.534 117.718 114.554 -0.616 0.000 2.412 71 T HA 0.889 5.239 4.350 0.001 0.000 0.202 71 T C 0.565 175.010 174.700 -0.424 0.000 0.848 71 T CA 0.590 62.334 62.100 -0.594 0.000 1.196 71 T CB 0.597 68.927 68.868 -0.896 0.000 2.323 71 T HN 1.230 nan 8.240 nan 0.000 0.482 72 G N 0.503 109.077 108.800 -0.377 0.000 2.315 72 G HA2 0.063 4.023 3.960 0.001 0.000 0.296 72 G HA3 0.063 4.023 3.960 0.001 0.000 0.296 72 G C -1.330 173.362 174.900 -0.347 0.000 1.289 72 G CA -0.629 44.246 45.100 -0.374 0.000 0.996 72 G HN 0.896 nan 8.290 nan 0.000 0.487 73 N N 0.473 118.929 118.700 -0.407 0.000 2.518 73 N HA 0.323 5.064 4.740 0.001 0.000 0.266 73 N C 0.022 175.407 175.510 -0.210 0.000 1.196 73 N CA -0.409 52.451 53.050 -0.316 0.000 0.947 73 N CB 0.440 38.669 38.487 -0.430 0.000 1.098 73 N HN 0.558 nan 8.380 nan 0.000 0.450 74 H N 4.103 123.049 119.070 -0.207 0.000 2.878 74 H HA 0.058 4.614 4.556 0.001 0.000 0.290 74 H C -1.640 173.604 175.328 -0.138 0.000 1.065 74 H CA -1.705 54.221 56.048 -0.203 0.000 1.477 74 H CB 1.148 30.827 29.762 -0.138 0.000 1.484 74 H HN 0.564 nan 8.280 nan 0.000 0.504 75 P HA -0.146 nan 4.420 nan 0.000 0.220 75 P C 1.675 178.902 177.300 -0.122 0.000 1.148 75 P CA 0.616 63.491 63.100 -0.376 0.000 0.803 75 P CB 0.621 31.865 31.700 -0.760 0.000 0.782 76 I N 0.639 121.255 120.570 0.076 0.000 2.233 76 I HA -0.141 4.029 4.170 0.001 0.000 0.243 76 I C 2.291 178.502 176.117 0.157 0.000 1.093 76 I CA 1.422 62.803 61.300 0.135 0.000 1.380 76 I CB -1.394 36.725 38.000 0.198 0.000 1.067 76 I HN 0.064 nan 8.210 nan 0.000 0.413 77 E N 0.172 120.501 120.200 0.215 0.000 2.160 77 E HA -0.234 4.116 4.350 0.001 0.000 0.195 77 E C 2.105 178.861 176.600 0.260 0.000 0.991 77 E CA 1.974 58.461 56.400 0.146 0.000 0.810 77 E CB -0.108 29.618 29.700 0.044 0.000 0.742 77 E HN 0.509 nan 8.360 nan 0.000 0.466 78 T N -0.682 114.008 114.554 0.227 0.000 3.009 78 T HA 0.036 4.386 4.350 0.001 0.000 0.258 78 T C 1.830 176.752 174.700 0.370 0.000 1.063 78 T CA 0.261 62.561 62.100 0.333 0.000 1.139 78 T CB 0.033 69.020 68.868 0.198 0.000 0.890 78 T HN 0.032 nan 8.240 nan 0.000 0.471 79 L N -0.043 121.323 121.223 0.238 0.000 2.209 79 L HA 0.219 4.559 4.340 0.001 0.000 0.207 79 L C 2.425 179.411 176.870 0.194 0.000 1.094 79 L CA 0.220 55.234 54.840 0.290 0.000 0.790 79 L CB -0.348 41.867 42.059 0.259 0.000 0.932 79 L HN 0.221 nan 8.230 nan 0.000 0.447 80 L N 0.272 121.576 121.223 0.135 0.000 2.027 80 L HA -0.089 4.252 4.340 0.001 0.000 0.206 80 L C -0.293 176.668 176.870 0.152 0.000 1.074 80 L CA 2.177 57.080 54.840 0.104 0.000 0.745 80 L CB -1.674 40.433 42.059 0.081 0.000 0.898 80 L HN 0.107 nan 8.230 nan 0.000 0.433 81 P HA -0.137 nan 4.420 nan 0.000 0.218 81 P C 2.060 179.311 177.300 -0.082 0.000 1.149 81 P CA 1.280 64.331 63.100 -0.083 0.000 0.817 81 P CB 0.072 31.557 31.700 -0.358 0.000 0.785 82 L N -2.870 118.338 121.223 -0.026 0.000 2.156 82 L HA -0.157 4.184 4.340 0.001 0.000 0.208 82 L C 2.496 179.407 176.870 0.068 0.000 1.095 82 L CA 1.183 56.046 54.840 0.039 0.000 0.770 82 L CB -0.834 41.251 42.059 0.043 0.000 0.914 82 L HN -0.046 nan 8.230 nan 0.000 0.439 83 Y N 0.306 120.409 120.300 -0.328 0.000 2.128 83 Y HA -0.311 4.239 4.550 0.001 0.000 0.284 83 Y C 2.868 178.645 175.900 -0.203 0.000 1.154 83 Y CA 1.721 59.425 58.100 -0.661 0.000 1.149 83 Y CB -0.319 37.719 38.460 -0.703 0.000 0.976 83 Y HN 0.186 nan 8.280 nan 0.000 0.505 84 H N -0.609 118.564 119.070 0.173 0.000 2.353 84 H HA -0.152 4.404 4.556 0.001 0.000 0.300 84 H C 2.381 177.703 175.328 -0.010 0.000 1.090 84 H CA 1.976 58.128 56.048 0.173 0.000 1.327 84 H CB -0.320 29.512 29.762 0.117 0.000 1.383 84 H HN 0.358 nan 8.280 nan 0.000 0.508 85 L N -0.164 121.122 121.223 0.106 0.000 2.093 85 L HA -0.178 4.162 4.340 0.001 0.000 0.208 85 L C 2.777 179.760 176.870 0.189 0.000 1.085 85 L CA 0.926 55.802 54.840 0.060 0.000 0.755 85 L CB -0.504 41.549 42.059 -0.010 0.000 0.904 85 L HN 0.367 nan 8.230 nan 0.000 0.435 86 H N 0.425 119.569 119.070 0.124 0.000 2.387 86 H HA -0.137 4.420 4.556 0.001 0.000 0.299 86 H C 2.073 177.440 175.328 0.065 0.000 1.090 86 H CA 1.608 57.744 56.048 0.147 0.000 1.332 86 H CB 0.330 30.236 29.762 0.239 0.000 1.386 86 H HN 0.323 nan 8.280 nan 0.000 0.516 87 A N 0.753 123.693 122.820 0.200 0.000 1.972 87 A HA 0.006 4.327 4.320 0.001 0.000 0.219 87 A C 2.498 180.158 177.584 0.126 0.000 1.169 87 A CA 1.395 53.548 52.037 0.195 0.000 0.635 87 A CB -0.711 18.463 19.000 0.289 0.000 0.810 87 A HN 0.507 nan 8.150 nan 0.000 0.446 88 A N -2.050 120.745 122.820 -0.040 0.000 2.238 88 A HA 0.425 4.746 4.320 0.001 0.000 0.208 88 A C 1.655 179.199 177.584 -0.067 0.000 1.177 88 A CA 1.193 53.161 52.037 -0.114 0.000 0.804 88 A CB -0.710 18.092 19.000 -0.329 0.000 0.823 88 A HN 1.808 nan 8.150 nan 0.000 0.482 89 G N -2.116 106.615 108.800 -0.115 0.000 2.163 89 G HA2 -0.190 3.770 3.960 0.001 0.000 0.213 89 G HA3 -0.190 3.770 3.960 0.001 0.000 0.213 89 G C -0.138 174.528 174.900 -0.389 0.000 0.991 89 G CA -0.138 44.790 45.100 -0.287 0.000 0.653 89 G HN 0.348 nan 8.290 nan 0.000 0.518 90 F N 2.500 122.428 119.950 -0.036 0.000 2.334 90 F HA 0.545 5.072 4.527 0.001 0.000 0.367 90 F C 0.866 176.669 175.800 0.006 0.000 1.115 90 F CA -0.788 57.209 58.000 -0.005 0.000 1.116 90 F CB 0.845 39.806 39.000 -0.065 0.000 1.230 90 F HN 0.090 nan 8.300 nan 0.000 0.484 91 E N 2.895 123.152 120.200 0.096 0.000 2.397 91 E HA 0.402 4.753 4.350 0.001 0.000 0.254 91 E C -0.773 175.978 176.600 0.252 0.000 1.231 91 E CA -0.452 55.999 56.400 0.086 0.000 0.954 91 E CB 0.884 30.553 29.700 -0.051 0.000 1.024 91 E HN 0.485 nan 8.360 nan 0.000 0.481 92 F N -1.704 118.298 119.950 0.085 0.000 2.620 92 F HA 0.667 5.195 4.527 0.001 0.000 0.320 92 F C -0.561 175.262 175.800 0.038 0.000 1.069 92 F CA -0.964 57.093 58.000 0.095 0.000 0.953 92 F CB 1.402 40.468 39.000 0.109 0.000 1.322 92 F HN 0.228 nan 8.300 nan 0.000 0.479 93 E N 0.889 121.231 120.200 0.237 0.000 2.343 93 E HA 0.666 5.017 4.350 0.001 0.000 0.270 93 E C -1.764 174.947 176.600 0.186 0.000 0.895 93 E CA -1.203 55.257 56.400 0.101 0.000 0.767 93 E CB 3.164 32.962 29.700 0.162 0.000 1.248 93 E HN 0.578 nan 8.360 nan 0.000 0.440 94 V N 1.296 121.259 119.914 0.082 0.000 2.555 94 V HA 0.776 4.897 4.120 0.001 0.000 0.302 94 V C -0.553 175.562 176.094 0.036 0.000 1.038 94 V CA -0.617 61.732 62.300 0.080 0.000 0.887 94 V CB 1.482 33.335 31.823 0.050 0.000 0.991 94 V HN 0.745 nan 8.190 nan 0.000 0.434 95 A N 2.910 125.741 122.820 0.019 0.000 2.386 95 A HA 0.949 5.270 4.320 0.001 0.000 0.311 95 A C -0.106 177.472 177.584 -0.009 0.000 1.068 95 A CA -0.357 51.675 52.037 -0.008 0.000 0.743 95 A CB 1.918 20.891 19.000 -0.044 0.000 1.258 95 A HN 0.957 nan 8.150 nan 0.000 0.429 96 T N -0.957 113.590 114.554 -0.011 0.000 2.926 96 T HA 0.596 4.946 4.350 0.001 0.000 0.289 96 T C 1.012 175.701 174.700 -0.019 0.000 1.054 96 T CA -0.578 61.509 62.100 -0.021 0.000 1.015 96 T CB 0.762 69.616 68.868 -0.022 0.000 1.167 96 T HN 0.338 nan 8.240 nan 0.000 0.526 97 I N 1.088 121.646 120.570 -0.020 0.000 2.179 97 I HA -0.160 4.011 4.170 0.001 0.000 0.242 97 I C 2.847 178.958 176.117 -0.010 0.000 1.088 97 I CA 1.789 63.081 61.300 -0.013 0.000 1.357 97 I CB -0.348 37.647 38.000 -0.009 0.000 1.051 97 I HN 0.869 nan 8.210 nan 0.000 0.409 98 S N 0.040 115.735 115.700 -0.008 0.000 2.461 98 S HA 0.108 4.579 4.470 0.001 0.000 0.228 98 S C 1.800 176.398 174.600 -0.003 0.000 1.005 98 S CA 0.602 58.800 58.200 -0.004 0.000 0.942 98 S CB 0.297 63.496 63.200 -0.001 0.000 0.776 98 S HN 0.620 nan 8.310 nan 0.000 0.514 99 G N 0.821 109.619 108.800 -0.004 0.000 2.175 99 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 99 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 99 G C 0.074 174.978 174.900 0.007 0.000 0.982 99 G CA 0.303 45.404 45.100 0.001 0.000 0.641 99 G HN 0.522 nan 8.290 nan 0.000 0.527 103 K N 2.581 122.785 120.400 -0.327 0.000 2.367 103 K HA 0.556 4.877 4.320 0.001 0.000 0.263 103 K C -0.900 175.381 176.600 -0.531 0.000 1.000 103 K CA -0.452 55.660 56.287 -0.292 0.000 0.891 103 K CB 0.975 33.344 32.500 -0.218 0.000 1.117 103 K HN 0.473 nan 8.250 nan 0.000 0.443 104 F N 0.721 120.374 119.950 -0.494 0.000 2.403 104 F HA 0.194 4.722 4.527 0.001 0.000 0.326 104 F C 1.108 176.343 175.800 -0.943 0.000 1.081 104 F CA -0.667 56.821 58.000 -0.854 0.000 1.041 104 F CB 1.216 39.397 39.000 -1.366 0.000 1.234 104 F HN 0.341 nan 8.300 nan 0.000 0.503 105 E N 2.032 121.773 120.200 -0.765 0.000 1.814 105 E HA 0.004 4.354 4.350 0.001 0.000 0.264 105 E C -0.210 175.647 176.600 -1.237 0.000 1.179 105 E CA 0.044 55.699 56.400 -1.242 0.000 0.972 105 E CB 0.025 28.746 29.700 -1.631 0.000 1.077 105 E HN 0.593 nan 8.360 nan 0.000 0.417 106 Y N 1.156 121.062 120.300 -0.656 0.000 2.421 106 Y HA -0.177 4.374 4.550 0.001 0.000 0.292 106 Y C 1.844 177.515 175.900 -0.382 0.000 1.136 106 Y CA 0.613 58.441 58.100 -0.453 0.000 1.255 106 Y CB -0.081 38.226 38.460 -0.256 0.000 0.991 106 Y HN 0.672 nan 8.280 nan 0.000 0.552 107 W N -0.490 120.739 121.300 -0.119 0.000 2.721 107 W HA 0.393 5.054 4.660 0.001 0.000 0.245 107 W C 0.482 176.951 176.519 -0.084 0.000 1.276 107 W CA 0.392 57.659 57.345 -0.131 0.000 1.342 107 W CB -0.854 28.494 29.460 -0.187 0.000 1.135 107 W HN 0.002 nan 8.180 nan 0.000 0.654 111 H N 0.289 119.326 119.070 -0.056 0.000 2.518 111 H HA 0.048 4.605 4.556 0.001 0.000 0.289 111 H C 0.423 175.742 175.328 -0.014 0.000 1.051 111 H CA 0.664 56.688 56.048 -0.039 0.000 1.280 111 H CB 0.342 30.082 29.762 -0.036 0.000 1.380 111 H HN 0.167 nan 8.280 nan 0.000 0.566 112 K N 0.812 121.115 120.400 -0.162 0.000 2.372 112 K HA 0.046 4.366 4.320 0.001 0.000 0.200 112 K C 0.036 176.606 176.600 -0.049 0.000 1.022 112 K CA -0.183 56.071 56.287 -0.054 0.000 1.125 112 K CB 0.607 33.066 32.500 -0.070 0.000 0.855 112 K HN 0.161 nan 8.250 nan 0.000 0.524 113 D N 1.108 121.471 120.400 -0.062 0.000 2.339 113 D HA -0.019 4.622 4.640 0.001 0.000 0.256 113 D C 0.058 176.359 176.300 0.003 0.000 1.214 113 D CA 0.346 54.321 54.000 -0.043 0.000 0.877 113 D CB 1.002 41.766 40.800 -0.059 0.000 1.111 113 D HN 0.145 nan 8.370 nan 0.000 0.478 114 E N 2.232 122.435 120.200 0.004 0.000 2.478 114 E HA -0.081 4.270 4.350 0.001 0.000 0.198 114 E C 1.159 177.795 176.600 0.059 0.000 1.046 114 E CA 0.727 57.146 56.400 0.032 0.000 0.870 114 E CB 0.560 30.273 29.700 0.022 0.000 0.818 114 E HN 0.402 nan 8.360 nan 0.000 0.527 115 K N -0.522 119.902 120.400 0.040 0.000 2.240 115 K HA 0.114 4.435 4.320 0.001 0.000 0.202 115 K C 0.741 177.460 176.600 0.199 0.000 1.053 115 K CA 0.023 56.364 56.287 0.090 0.000 0.973 115 K CB 0.572 33.024 32.500 -0.081 0.000 0.924 115 K HN -0.130 nan 8.250 nan 0.000 0.477 119 F N 0.103 120.173 119.950 0.199 0.000 2.113 119 F HA -0.037 4.491 4.527 0.001 0.000 0.297 119 F C 2.058 178.047 175.800 0.315 0.000 1.103 119 F CA 1.221 59.366 58.000 0.242 0.000 1.248 119 F CB -0.358 38.859 39.000 0.363 0.000 0.999 119 F HN -0.062 nan 8.300 nan 0.000 0.475 120 F N 1.531 121.632 119.950 0.252 0.000 2.102 120 F HA -0.178 4.350 4.527 0.001 0.000 0.298 120 F C 2.343 178.187 175.800 0.074 0.000 1.105 120 F CA 1.931 60.020 58.000 0.149 0.000 1.239 120 F CB -0.633 38.416 39.000 0.082 0.000 0.991 120 F HN -0.063 nan 8.300 nan 0.000 0.474 121 E N 0.219 120.393 120.200 -0.044 0.000 2.077 121 E HA -0.279 4.071 4.350 0.001 0.000 0.193 121 E C 2.227 178.678 176.600 -0.248 0.000 0.989 121 E CA 1.324 57.625 56.400 -0.165 0.000 0.800 121 E CB -0.803 28.886 29.700 -0.019 0.000 0.746 121 E HN 0.607 nan 8.360 nan 0.000 0.452 122 Q N -0.105 119.529 119.800 -0.276 0.000 2.124 122 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 122 Q C 1.235 176.874 176.000 -0.602 0.000 0.977 122 Q CA 1.195 56.714 55.803 -0.474 0.000 0.850 122 Q CB 0.106 28.454 28.738 -0.650 0.000 0.901 122 Q HN 0.440 nan 8.270 nan 0.000 0.429 123 H N -0.787 118.099 119.070 -0.306 0.000 2.755 123 H HA 0.073 4.630 4.556 0.001 0.000 0.273 123 H C 1.584 176.830 175.328 -0.137 0.000 1.055 123 H CA 0.525 56.415 56.048 -0.263 0.000 1.191 123 H CB 0.493 30.089 29.762 -0.276 0.000 1.536 123 H HN 0.362 nan 8.280 nan 0.000 0.529 124 K N 0.337 120.616 120.400 -0.202 0.000 2.211 124 K HA -0.118 4.203 4.320 0.001 0.000 0.204 124 K C 1.997 178.619 176.600 0.037 0.000 1.047 124 K CA 1.461 57.622 56.287 -0.211 0.000 0.935 124 K CB -0.019 31.999 32.500 -0.803 0.000 0.728 124 K HN -0.105 nan 8.250 nan 0.000 0.452 125 S N 1.115 116.787 115.700 -0.046 0.000 2.383 125 S HA -0.042 4.429 4.470 0.001 0.000 0.229 125 S C 1.876 176.471 174.600 -0.008 0.000 1.030 125 S CA 0.865 59.053 58.200 -0.021 0.000 1.002 125 S CB -0.288 62.874 63.200 -0.064 0.000 0.829 125 S HN 0.383 nan 8.310 nan 0.000 0.467 126 L N -0.486 120.696 121.223 -0.069 0.000 2.141 126 L HA -0.041 4.299 4.340 0.001 0.000 0.209 126 L C 2.067 178.885 176.870 -0.086 0.000 1.094 126 L CA 1.107 55.853 54.840 -0.157 0.000 0.763 126 L CB -0.562 41.263 42.059 -0.391 0.000 0.908 126 L HN 0.322 nan 8.230 nan 0.000 0.437 127 F N -0.347 119.726 119.950 0.205 0.000 2.234 127 F HA -0.034 4.494 4.527 0.001 0.000 0.296 127 F C 2.774 178.654 175.800 0.135 0.000 1.089 127 F CA 0.922 59.056 58.000 0.225 0.000 1.343 127 F CB -0.388 38.871 39.000 0.432 0.000 1.040 127 F HN -0.114 nan 8.300 nan 0.000 0.498 128 R N 0.381 121.060 120.500 0.299 0.000 2.148 128 R HA -0.031 4.310 4.340 0.001 0.000 0.223 128 R C -0.273 176.091 176.300 0.106 0.000 1.088 128 R CA 1.093 57.306 56.100 0.188 0.000 0.985 128 R CB -0.265 30.126 30.300 0.152 0.000 0.880 128 R HN 0.257 nan 8.270 nan 0.000 0.451 129 N N 1.287 120.031 118.700 0.074 0.000 2.886 129 N HA 0.212 4.953 4.740 0.001 0.000 0.285 129 N C -2.616 172.907 175.510 0.021 0.000 1.706 129 N CA -1.177 51.894 53.050 0.035 0.000 0.904 129 N CB 1.522 40.017 38.487 0.013 0.000 1.224 129 N HN 0.170 nan 8.380 nan 0.000 0.488 130 P HA 0.205 nan 4.420 nan 0.000 0.278 130 P C -0.392 176.914 177.300 0.010 0.000 1.266 130 P CA -0.410 62.703 63.100 0.023 0.000 0.807 130 P CB 1.355 33.079 31.700 0.040 0.000 1.094 131 K N 0.388 120.791 120.400 0.005 0.000 2.102 131 K HA 0.226 4.546 4.320 0.001 0.000 0.244 131 K C 0.337 176.934 176.600 -0.006 0.000 1.021 131 K CA -0.565 55.721 56.287 -0.001 0.000 0.913 131 K CB 0.666 33.165 32.500 -0.001 0.000 1.062 131 K HN 0.408 nan 8.250 nan 0.000 0.485 132 K N 1.600 121.994 120.400 -0.010 0.000 2.297 132 K HA 0.012 4.332 4.320 0.001 0.000 0.286 132 K C 1.174 177.759 176.600 -0.025 0.000 1.053 132 K CA -0.253 56.025 56.287 -0.014 0.000 0.940 132 K CB 0.572 33.066 32.500 -0.011 0.000 1.019 132 K HN 0.368 nan 8.250 nan 0.000 0.475 133 L N 5.459 126.664 121.223 -0.029 0.000 2.043 133 L HA -0.175 4.166 4.340 0.001 0.000 0.212 133 L C 1.982 178.824 176.870 -0.047 0.000 1.075 133 L CA 2.481 57.294 54.840 -0.045 0.000 0.752 133 L CB -0.734 41.303 42.059 -0.037 0.000 0.891 133 L HN 0.891 nan 8.230 nan 0.000 0.432 134 A N -1.017 121.785 122.820 -0.031 0.000 1.978 134 A HA -0.232 4.089 4.320 0.001 0.000 0.220 134 A C 1.980 179.544 177.584 -0.033 0.000 1.170 134 A CA 1.939 53.960 52.037 -0.027 0.000 0.636 134 A CB -0.766 18.224 19.000 -0.016 0.000 0.810 134 A HN 0.556 nan 8.150 nan 0.000 0.448 135 D N -0.439 119.943 120.400 -0.030 0.000 2.149 135 D HA -0.068 4.573 4.640 0.001 0.000 0.201 135 D C 2.094 178.370 176.300 -0.039 0.000 0.972 135 D CA 1.302 55.285 54.000 -0.028 0.000 0.835 135 D CB -0.349 40.440 40.800 -0.019 0.000 0.966 135 D HN 0.232 nan 8.370 nan 0.000 0.476 136 V N 0.741 120.623 119.914 -0.054 0.000 2.295 136 V HA -0.195 3.925 4.120 0.001 0.000 0.246 136 V C 2.667 178.686 176.094 -0.125 0.000 1.049 136 V CA 1.013 63.266 62.300 -0.079 0.000 1.024 136 V CB -0.498 31.245 31.823 -0.134 0.000 0.648 136 V HN 0.051 nan 8.190 nan 0.000 0.447 137 V N 0.529 120.369 119.914 -0.122 0.000 2.392 137 V HA -0.267 3.853 4.120 0.001 0.000 0.249 137 V C 2.707 178.743 176.094 -0.097 0.000 1.059 137 V CA 1.951 64.174 62.300 -0.128 0.000 1.051 137 V CB -1.210 30.570 31.823 -0.071 0.000 0.658 137 V HN 0.565 nan 8.190 nan 0.000 0.455 138 A N -0.979 121.804 122.820 -0.062 0.000 2.019 138 A HA -0.177 4.144 4.320 0.001 0.000 0.219 138 A C 2.360 179.917 177.584 -0.044 0.000 1.164 138 A CA 2.087 54.101 52.037 -0.039 0.000 0.644 138 A CB -0.418 18.567 19.000 -0.026 0.000 0.805 138 A HN 0.487 nan 8.150 nan 0.000 0.449 139 S N -0.847 114.814 115.700 -0.064 0.000 2.575 139 S HA 0.315 4.785 4.470 0.001 0.000 0.215 139 S C 0.440 174.983 174.600 -0.096 0.000 0.966 139 S CA -0.353 57.812 58.200 -0.058 0.000 0.911 139 S CB -0.284 62.891 63.200 -0.042 0.000 0.780 139 S HN 0.440 nan 8.310 nan 0.000 0.514 140 L N 3.617 124.733 121.223 -0.179 0.000 2.397 140 L HA 0.331 4.671 4.340 0.001 0.000 0.271 140 L C 0.527 177.335 176.870 -0.103 0.000 1.148 140 L CA -0.117 54.510 54.840 -0.355 0.000 0.825 140 L CB 0.382 41.943 42.059 -0.830 0.000 1.117 140 L HN 0.437 nan 8.230 nan 0.000 0.456 141 N N 1.613 120.351 118.700 0.063 0.000 3.364 141 N HA 0.289 5.029 4.740 0.001 0.000 0.294 141 N C 0.194 175.988 175.510 0.473 0.000 1.562 141 N CA -0.408 52.803 53.050 0.269 0.000 0.862 141 N CB 1.365 39.934 38.487 0.137 0.000 1.691 141 N HN 0.387 nan 8.380 nan 0.000 0.572 142 A N -0.408 122.596 122.820 0.306 0.000 2.070 142 A HA -0.105 4.215 4.320 0.001 0.000 0.220 142 A C 0.847 178.583 177.584 0.254 0.000 1.159 142 A CA 1.482 53.669 52.037 0.249 0.000 0.656 142 A CB -0.531 18.548 19.000 0.131 0.000 0.800 142 A HN 0.653 nan 8.150 nan 0.000 0.453 143 D N -0.292 120.244 120.400 0.227 0.000 2.369 143 D HA 0.113 4.754 4.640 0.001 0.000 0.211 143 D C -0.034 176.360 176.300 0.155 0.000 1.077 143 D CA 0.095 54.208 54.000 0.188 0.000 0.842 143 D CB 0.211 41.088 40.800 0.129 0.000 0.947 143 D HN 0.199 nan 8.370 nan 0.000 0.509 144 S N 1.260 117.078 115.700 0.197 0.000 2.558 144 S HA -0.041 4.430 4.470 0.001 0.000 0.293 144 S C 0.891 175.407 174.600 -0.139 0.000 1.292 144 S CA 0.218 58.443 58.200 0.042 0.000 1.063 144 S CB 0.664 63.872 63.200 0.014 0.000 0.831 144 S HN 0.146 nan 8.310 nan 0.000 0.499 145 E N 2.024 121.963 120.200 -0.435 0.000 2.594 145 E HA 0.078 4.429 4.350 0.001 0.000 0.300 145 E C -1.222 174.947 176.600 -0.717 0.000 1.568 145 E CA 0.116 56.086 56.400 -0.716 0.000 1.811 145 E CB -0.068 29.413 29.700 -0.365 0.000 1.458 145 E HN 0.485 nan 8.360 nan 0.000 0.470 146 Y N -0.465 119.765 120.300 -0.117 0.000 2.328 146 Y HA 0.357 4.907 4.550 0.001 0.000 0.336 146 Y C 0.815 176.920 175.900 0.342 0.000 0.960 146 Y CA -0.854 57.335 58.100 0.149 0.000 1.134 146 Y CB 1.675 40.241 38.460 0.177 0.000 1.166 146 Y HN 0.117 nan 8.280 nan 0.000 0.464 147 A N 2.328 125.458 122.820 0.517 0.000 2.044 147 A HA 0.651 4.972 4.320 0.001 0.000 0.213 147 A C 0.801 178.642 177.584 0.429 0.000 1.169 147 A CA 0.991 53.353 52.037 0.541 0.000 0.724 147 A CB 0.068 19.236 19.000 0.280 0.000 0.840 147 A HN 0.731 nan 8.150 nan 0.000 0.463 148 A N -1.097 121.943 122.820 0.367 0.000 2.610 148 A HA 0.682 5.002 4.320 0.001 0.000 0.291 148 A C -1.287 176.481 177.584 0.307 0.000 1.086 148 A CA -0.457 51.768 52.037 0.313 0.000 0.677 148 A CB 0.630 19.739 19.000 0.182 0.000 1.278 148 A HN 0.174 nan 8.150 nan 0.000 0.414 149 I N 1.156 121.895 120.570 0.281 0.000 2.378 149 I HA 0.444 4.614 4.170 0.001 0.000 0.291 149 I C -1.313 174.997 176.117 0.322 0.000 0.992 149 I CA -0.371 61.080 61.300 0.251 0.000 1.154 149 I CB 1.633 39.764 38.000 0.218 0.000 1.315 149 I HN 0.601 nan 8.210 nan 0.000 0.448 150 F N 7.782 127.797 119.950 0.108 0.000 2.449 150 F HA 0.548 5.075 4.527 0.001 0.000 0.342 150 F C -0.827 175.020 175.800 0.079 0.000 1.127 150 F CA -1.188 56.869 58.000 0.095 0.000 0.975 150 F CB 1.444 40.488 39.000 0.073 0.000 1.146 150 F HN 0.012 nan 8.300 nan 0.000 0.444 151 V N 8.740 128.560 119.914 -0.157 0.000 2.275 151 V HA 0.338 4.458 4.120 0.001 0.000 0.272 151 V C -2.130 173.605 176.094 -0.597 0.000 1.028 151 V CA -1.686 60.402 62.300 -0.353 0.000 0.810 151 V CB 0.694 32.430 31.823 -0.145 0.000 1.043 151 V HN 0.589 nan 8.190 nan 0.000 0.453 152 P HA 0.223 nan 4.420 nan 0.000 0.272 152 P C 0.459 177.570 177.300 -0.316 0.000 1.230 152 P CA 0.370 63.086 63.100 -0.641 0.000 0.788 152 P CB 1.289 32.648 31.700 -0.569 0.000 0.949 153 G N -0.495 108.192 108.800 -0.189 0.000 2.630 153 G HA2 0.586 4.547 3.960 0.001 0.000 0.223 153 G HA3 0.586 4.547 3.960 0.001 0.000 0.223 153 G C 0.071 174.887 174.900 -0.140 0.000 1.434 153 G CA -0.364 44.631 45.100 -0.176 0.000 1.057 153 G HN 0.848 nan 8.290 nan 0.000 0.570 154 G N -2.781 105.946 108.800 -0.122 0.000 2.692 154 G HA2 -0.102 3.858 3.960 0.001 0.000 0.686 154 G HA3 -0.102 3.858 3.960 0.001 0.000 0.686 154 G C 0.100 174.857 174.900 -0.237 0.000 1.243 154 G CA 0.340 45.386 45.100 -0.090 0.000 0.782 154 G HN 0.869 nan 8.290 nan 0.000 0.625 155 H N 0.925 119.878 119.070 -0.194 0.000 2.524 155 H HA 0.123 4.680 4.556 0.001 0.000 0.282 155 H C 2.692 177.875 175.328 -0.242 0.000 1.016 155 H CA 2.133 58.004 56.048 -0.295 0.000 1.270 155 H CB 0.160 29.853 29.762 -0.116 0.000 1.394 155 H HN 0.809 nan 8.280 nan 0.000 0.568 156 G N 0.327 109.036 108.800 -0.152 0.000 2.479 156 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 156 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 156 G C 1.827 176.634 174.900 -0.154 0.000 1.115 156 G CA 0.710 45.706 45.100 -0.173 0.000 0.757 156 G HN 0.512 nan 8.290 nan 0.000 0.560 157 A N 0.343 123.052 122.820 -0.185 0.000 2.121 157 A HA 0.208 4.529 4.320 0.001 0.000 0.218 157 A C 2.224 179.741 177.584 -0.110 0.000 1.154 157 A CA 0.680 52.614 52.037 -0.171 0.000 0.679 157 A CB -0.209 18.655 19.000 -0.225 0.000 0.795 157 A HN 0.383 nan 8.150 nan 0.000 0.458 158 L N -0.519 120.639 121.223 -0.108 0.000 2.478 158 L HA 0.128 4.469 4.340 0.001 0.000 0.223 158 L C 0.005 176.965 176.870 0.151 0.000 1.140 158 L CA 0.201 55.052 54.840 0.018 0.000 0.842 158 L CB -0.296 41.692 42.059 -0.118 0.000 0.953 158 L HN 0.282 nan 8.230 nan 0.000 0.452 159 I N 0.043 120.646 120.570 0.054 0.000 2.304 159 I HA 0.310 4.480 4.170 0.001 0.000 0.291 159 I C 1.280 177.421 176.117 0.040 0.000 1.018 159 I CA -0.013 61.326 61.300 0.065 0.000 1.260 159 I CB 1.068 39.081 38.000 0.022 0.000 1.390 159 I HN 0.192 nan 8.210 nan 0.000 0.475 160 G N 5.085 113.919 108.800 0.057 0.000 2.708 160 G HA2 -0.316 3.645 3.960 0.001 0.000 0.229 160 G HA3 -0.316 3.645 3.960 0.001 0.000 0.229 160 G C 0.927 175.846 174.900 0.030 0.000 1.236 160 G CA 0.401 45.520 45.100 0.032 0.000 0.749 160 G HN 0.512 nan 8.290 nan 0.000 0.515 161 L N 1.352 122.590 121.223 0.025 0.000 2.012 161 L HA -0.072 4.268 4.340 0.001 0.000 0.210 161 L C 0.038 176.938 176.870 0.049 0.000 1.073 161 L CA 2.343 57.196 54.840 0.022 0.000 0.748 161 L CB -1.676 40.377 42.059 -0.010 0.000 0.891 161 L HN 0.292 nan 8.230 nan 0.000 0.431 162 P HA -0.125 nan 4.420 nan 0.000 0.228 162 P C 0.872 178.186 177.300 0.023 0.000 1.151 162 P CA 1.161 64.307 63.100 0.077 0.000 0.770 162 P CB 0.068 31.851 31.700 0.138 0.000 0.786 163 E N -1.947 118.270 120.200 0.029 0.000 2.562 163 E HA 0.119 4.469 4.350 0.001 0.000 0.214 163 E C 0.144 176.784 176.600 0.067 0.000 0.979 163 E CA 0.108 56.532 56.400 0.041 0.000 1.002 163 E CB 0.370 30.078 29.700 0.013 0.000 1.048 163 E HN 0.017 nan 8.360 nan 0.000 0.488 164 S N 1.425 117.160 115.700 0.059 0.000 2.465 164 S HA 0.077 4.548 4.470 0.001 0.000 0.279 164 S C 1.069 175.706 174.600 0.062 0.000 1.201 164 S CA -0.266 57.963 58.200 0.049 0.000 1.053 164 S CB 1.526 64.747 63.200 0.035 0.000 0.953 164 S HN 0.147 nan 8.310 nan 0.000 0.488 165 Q N 3.490 123.319 119.800 0.048 0.000 2.124 165 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 165 Q C 0.762 176.786 176.000 0.040 0.000 0.977 165 Q CA 2.570 58.400 55.803 0.045 0.000 0.850 165 Q CB -0.114 28.634 28.738 0.018 0.000 0.901 165 Q HN 0.912 nan 8.270 nan 0.000 0.429 166 D N -0.306 120.110 120.400 0.026 0.000 2.144 166 D HA -0.154 4.487 4.640 0.001 0.000 0.200 166 D C 1.883 178.201 176.300 0.029 0.000 0.978 166 D CA 1.206 55.216 54.000 0.017 0.000 0.833 166 D CB -0.236 40.565 40.800 0.001 0.000 0.961 166 D HN 0.106 nan 8.370 nan 0.000 0.470 167 V N 1.088 121.026 119.914 0.041 0.000 2.307 167 V HA -0.225 3.896 4.120 0.001 0.000 0.245 167 V C 2.549 178.693 176.094 0.084 0.000 1.045 167 V CA 1.735 64.071 62.300 0.059 0.000 1.024 167 V CB -0.917 30.945 31.823 0.065 0.000 0.651 167 V HN 0.313 nan 8.190 nan 0.000 0.449 168 A N 0.286 123.157 122.820 0.085 0.000 1.873 168 A HA -0.256 4.064 4.320 0.001 0.000 0.218 168 A C 2.451 180.086 177.584 0.084 0.000 1.193 168 A CA 2.644 54.734 52.037 0.090 0.000 0.629 168 A CB -1.032 18.024 19.000 0.094 0.000 0.826 168 A HN 0.609 nan 8.150 nan 0.000 0.447 169 A N -0.432 122.433 122.820 0.075 0.000 1.908 169 A HA 0.116 4.436 4.320 0.001 0.000 0.218 169 A C 2.529 180.185 177.584 0.120 0.000 1.181 169 A CA 2.385 54.472 52.037 0.083 0.000 0.627 169 A CB -1.072 17.961 19.000 0.055 0.000 0.818 169 A HN 1.170 nan 8.150 nan 0.000 0.445 170 A N -0.332 122.547 122.820 0.098 0.000 1.877 170 A HA -0.038 4.282 4.320 0.001 0.000 0.216 170 A C 2.188 179.906 177.584 0.223 0.000 1.186 170 A CA 1.514 53.630 52.037 0.131 0.000 0.620 170 A CB -0.613 18.420 19.000 0.054 0.000 0.822 170 A HN 0.471 nan 8.150 nan 0.000 0.443 171 L N -0.734 120.578 121.223 0.147 0.000 2.056 171 L HA -0.219 4.122 4.340 0.001 0.000 0.207 171 L C 2.941 179.849 176.870 0.062 0.000 1.078 171 L CA 1.202 56.100 54.840 0.098 0.000 0.749 171 L CB -0.546 41.551 42.059 0.063 0.000 0.901 171 L HN 0.445 nan 8.230 nan 0.000 0.433 172 Q N -0.926 118.924 119.800 0.083 0.000 2.084 172 Q HA -0.273 4.068 4.340 0.001 0.000 0.202 172 Q C 1.967 178.016 176.000 0.081 0.000 0.978 172 Q CA 2.100 57.938 55.803 0.058 0.000 0.844 172 Q CB -0.425 28.357 28.738 0.073 0.000 0.898 172 Q HN 0.613 nan 8.270 nan 0.000 0.426 173 W N 1.375 122.675 121.300 -0.001 0.000 2.335 173 W HA -0.241 4.419 4.660 0.001 0.000 0.311 173 W C 2.316 178.840 176.519 0.009 0.000 1.213 173 W CA 2.457 59.808 57.345 0.011 0.000 1.274 173 W CB -0.439 29.035 29.460 0.023 0.000 1.148 173 W HN 0.129 nan 8.180 nan 0.000 0.498 174 A N 0.336 123.139 122.820 -0.028 0.000 1.883 174 A HA -0.198 4.123 4.320 0.001 0.000 0.217 174 A C 2.000 179.368 177.584 -0.361 0.000 1.186 174 A CA 2.247 54.099 52.037 -0.307 0.000 0.624 174 A CB -1.039 17.983 19.000 0.037 0.000 0.822 174 A HN 0.419 nan 8.150 nan 0.000 0.444 175 I N -0.669 119.764 120.570 -0.228 0.000 2.286 175 I HA -0.211 3.959 4.170 0.001 0.000 0.245 175 I C 2.468 178.458 176.117 -0.212 0.000 1.104 175 I CA 1.671 62.844 61.300 -0.212 0.000 1.397 175 I CB -0.201 37.693 38.000 -0.176 0.000 1.072 175 I HN 0.320 nan 8.210 nan 0.000 0.417 176 K N 0.882 121.157 120.400 -0.208 0.000 2.103 176 K HA -0.166 4.154 4.320 0.001 0.000 0.207 176 K C 1.202 177.652 176.600 -0.250 0.000 1.048 176 K CA 1.440 57.618 56.287 -0.181 0.000 0.930 176 K CB -0.005 32.415 32.500 -0.132 0.000 0.716 176 K HN 0.337 nan 8.250 nan 0.000 0.444 177 N N 1.257 119.696 118.700 -0.434 0.000 2.251 177 N HA -0.049 4.691 4.740 0.001 0.000 0.217 177 N C -0.769 174.522 175.510 -0.365 0.000 1.124 177 N CA 0.320 53.103 53.050 -0.446 0.000 0.843 177 N CB 0.481 38.514 38.487 -0.757 0.000 1.024 177 N HN 0.195 nan 8.380 nan 0.000 0.501 178 D N 0.991 121.202 120.400 -0.315 0.000 2.723 178 D HA -0.161 4.480 4.640 0.001 0.000 0.236 178 D C -0.378 175.728 176.300 -0.324 0.000 1.138 178 D CA 0.781 54.613 54.000 -0.279 0.000 0.676 178 D CB -0.306 40.362 40.800 -0.220 0.000 1.069 178 D HN 0.155 nan 8.370 nan 0.000 0.430 179 R N -0.375 119.927 120.500 -0.330 0.000 2.608 179 R HA 0.559 4.899 4.340 0.001 0.000 0.255 179 R C 0.447 176.607 176.300 -0.233 0.000 1.086 179 R CA -0.550 55.428 56.100 -0.204 0.000 1.125 179 R CB 0.020 30.245 30.300 -0.125 0.000 1.193 179 R HN 0.035 nan 8.270 nan 0.000 0.553 180 F N -0.205 119.742 119.950 -0.004 0.000 2.418 180 F HA 0.229 4.757 4.527 0.001 0.000 0.341 180 F C 0.542 176.357 175.800 0.025 0.000 1.120 180 F CA -0.239 57.758 58.000 -0.005 0.000 1.232 180 F CB 0.878 39.864 39.000 -0.023 0.000 1.175 180 F HN -0.096 nan 8.300 nan 0.000 0.569 181 V N 4.841 124.868 119.914 0.188 0.000 2.483 181 V HA 0.468 4.589 4.120 0.001 0.000 0.297 181 V C -0.303 175.938 176.094 0.246 0.000 1.027 181 V CA -0.713 61.691 62.300 0.174 0.000 0.855 181 V CB 1.562 33.393 31.823 0.013 0.000 0.995 181 V HN 0.500 nan 8.190 nan 0.000 0.424 182 I N 3.552 124.311 120.570 0.315 0.000 2.545 182 I HA 0.770 4.941 4.170 0.001 0.000 0.292 182 I C -0.116 176.289 176.117 0.480 0.000 1.040 182 I CA -0.103 61.396 61.300 0.331 0.000 1.068 182 I CB 2.190 40.301 38.000 0.184 0.000 1.251 182 I HN 0.653 nan 8.210 nan 0.000 0.424 183 S N 6.023 121.962 115.700 0.398 0.000 2.587 183 S HA 0.863 5.334 4.470 0.001 0.000 0.269 183 S C -1.667 173.064 174.600 0.218 0.000 1.154 183 S CA -0.643 57.731 58.200 0.290 0.000 0.824 183 S CB 1.472 64.767 63.200 0.159 0.000 1.118 183 S HN 0.640 nan 8.310 nan 0.000 0.462 184 L N 0.523 121.815 121.223 0.116 0.000 2.568 184 L HA 0.853 5.194 4.340 0.001 0.000 0.257 184 L C 0.625 177.492 176.870 -0.006 0.000 1.024 184 L CA -0.815 54.080 54.840 0.090 0.000 0.854 184 L CB 0.838 42.972 42.059 0.125 0.000 1.460 184 L HN 1.062 nan 8.230 nan 0.000 0.409 185 C N 0.428 119.739 119.300 0.018 0.000 0.296 185 C HA -0.313 4.148 4.460 0.001 0.000 0.022 185 C C 1.949 176.770 174.990 -0.283 0.000 0.198 185 C CA 1.942 60.922 59.018 -0.063 0.000 0.507 185 C CB -1.860 25.798 27.740 -0.136 0.000 3.212 185 C HN 1.183 nan 8.230 nan 0.000 1.117 186 H N 0.815 119.631 119.070 -0.424 0.000 2.548 186 H HA 0.241 4.798 4.556 0.001 0.000 0.265 186 H C 1.836 176.769 175.328 -0.658 0.000 0.969 186 H CA 1.189 56.724 56.048 -0.854 0.000 1.155 186 H CB -0.393 28.814 29.762 -0.924 0.000 1.394 186 H HN 0.757 nan 8.280 nan 0.000 0.570 187 G N 1.965 110.572 108.800 -0.320 0.000 2.505 187 G HA2 -0.232 3.728 3.960 0.001 0.000 0.220 187 G HA3 -0.232 3.728 3.960 0.001 0.000 0.220 187 G C -0.641 173.990 174.900 -0.447 0.000 1.145 187 G CA 0.469 45.382 45.100 -0.313 0.000 0.761 187 G HN 0.346 nan 8.290 nan 0.000 0.571 188 P HA 0.050 nan 4.420 nan 0.000 0.231 188 P C 1.848 178.887 177.300 -0.435 0.000 1.158 188 P CA 1.177 63.759 63.100 -0.864 0.000 0.763 188 P CB -0.069 31.529 31.700 -0.171 0.000 0.805 189 A N 0.463 123.197 122.820 -0.145 0.000 2.024 189 A HA -0.137 4.184 4.320 0.001 0.000 0.220 189 A C 2.247 179.862 177.584 0.052 0.000 1.164 189 A CA 1.784 53.898 52.037 0.129 0.000 0.643 189 A CB -1.431 17.588 19.000 0.031 0.000 0.806 189 A HN 0.229 nan 8.150 nan 0.000 0.451 190 A N -0.849 121.888 122.820 -0.139 0.000 2.019 190 A HA -0.003 4.317 4.320 0.001 0.000 0.219 190 A C 1.700 179.365 177.584 0.136 0.000 1.164 190 A CA 1.385 53.404 52.037 -0.031 0.000 0.644 190 A CB -0.720 18.234 19.000 -0.077 0.000 0.805 190 A HN 0.463 nan 8.150 nan 0.000 0.449 191 F N -0.622 119.388 119.950 0.100 0.000 2.365 191 F HA -0.053 4.474 4.527 0.001 0.000 0.300 191 F C 1.737 177.580 175.800 0.072 0.000 1.090 191 F CA -0.094 57.952 58.000 0.077 0.000 1.408 191 F CB -0.882 38.169 39.000 0.084 0.000 1.060 191 F HN 0.100 nan 8.300 nan 0.000 0.534 192 L N 0.184 121.557 121.223 0.250 0.000 2.353 192 L HA -0.100 4.240 4.340 0.001 0.000 0.220 192 L C 2.469 179.380 176.870 0.068 0.000 1.133 192 L CA 1.183 56.108 54.840 0.141 0.000 0.798 192 L CB -1.858 40.281 42.059 0.135 0.000 0.922 192 L HN 0.137 nan 8.230 nan 0.000 0.445 193 A N -1.011 121.872 122.820 0.105 0.000 2.125 193 A HA -0.124 4.197 4.320 0.001 0.000 0.219 193 A C 2.084 179.718 177.584 0.083 0.000 1.156 193 A CA 1.019 53.110 52.037 0.089 0.000 0.671 193 A CB -0.553 18.512 19.000 0.107 0.000 0.794 193 A HN 0.440 nan 8.150 nan 0.000 0.459 194 L N -1.399 119.868 121.223 0.074 0.000 2.612 194 L HA 0.111 4.452 4.340 0.001 0.000 0.230 194 L C 2.232 179.102 176.870 0.001 0.000 1.140 194 L CA -0.035 54.838 54.840 0.054 0.000 0.896 194 L CB -0.220 41.869 42.059 0.050 0.000 1.065 194 L HN 0.290 nan 8.230 nan 0.000 0.447 195 R N -0.618 119.825 120.500 -0.095 0.000 2.152 195 R HA -0.115 4.226 4.340 0.001 0.000 0.232 195 R C 1.846 178.022 176.300 -0.207 0.000 1.117 195 R CA 0.956 56.944 56.100 -0.187 0.000 0.981 195 R CB -0.136 29.980 30.300 -0.306 0.000 0.870 195 R HN 0.504 nan 8.270 nan 0.000 0.451 196 H N -1.490 117.591 119.070 0.019 0.000 2.512 196 H HA 0.134 4.690 4.556 0.001 0.000 0.279 196 H C 1.250 176.588 175.328 0.016 0.000 0.999 196 H CA 0.929 56.985 56.048 0.013 0.000 1.283 196 H CB 0.234 30.002 29.762 0.009 0.000 1.421 196 H HN 0.237 nan 8.280 nan 0.000 0.554 197 G N 0.762 109.632 108.800 0.117 0.000 2.890 197 G HA2 0.091 4.052 3.960 0.001 0.000 0.189 197 G HA3 0.091 4.052 3.960 0.001 0.000 0.189 197 G C 0.143 175.072 174.900 0.049 0.000 1.342 197 G CA -0.067 45.081 45.100 0.080 0.000 1.026 197 G HN 0.188 nan 8.290 nan 0.000 0.579 198 D N -1.391 119.033 120.400 0.040 0.000 2.363 198 D HA -0.012 4.628 4.640 0.001 0.000 0.226 198 D C 0.762 177.077 176.300 0.026 0.000 1.020 198 D CA 0.031 54.049 54.000 0.030 0.000 0.892 198 D CB -0.183 40.633 40.800 0.026 0.000 0.900 198 D HN 0.303 nan 8.370 nan 0.000 0.531 199 N N 0.630 119.345 118.700 0.025 0.000 2.573 199 N HA -0.127 4.614 4.740 0.001 0.000 0.280 199 N C -1.688 173.831 175.510 0.015 0.000 1.187 199 N CA 0.562 53.623 53.050 0.019 0.000 0.717 199 N CB -0.278 38.223 38.487 0.024 0.000 0.899 199 N HN 0.170 nan 8.380 nan 0.000 0.546 200 P HA -0.042 nan 4.420 nan 0.000 0.237 200 P C 1.054 178.342 177.300 -0.020 0.000 1.178 200 P CA 0.314 63.410 63.100 -0.007 0.000 0.766 200 P CB 0.329 32.006 31.700 -0.039 0.000 0.876 201 L N -0.633 120.550 121.223 -0.066 0.000 2.607 201 L HA 0.241 4.581 4.340 0.001 0.000 0.228 201 L C 0.644 177.601 176.870 0.146 0.000 1.123 201 L CA -0.511 54.266 54.840 -0.105 0.000 0.890 201 L CB -1.817 40.053 42.059 -0.315 0.000 1.103 201 L HN -0.087 nan 8.230 nan 0.000 0.468 202 N N 0.588 119.359 118.700 0.118 0.000 2.357 202 N HA 0.226 4.967 4.740 0.001 0.000 0.257 202 N C 1.421 177.013 175.510 0.137 0.000 1.250 202 N CA 1.504 54.618 53.050 0.107 0.000 0.862 202 N CB 0.458 38.983 38.487 0.063 0.000 1.066 202 N HN 0.353 nan 8.380 nan 0.000 0.468 203 G N 1.545 110.401 108.800 0.093 0.000 2.225 203 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 203 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 203 G C -0.143 174.765 174.900 0.014 0.000 0.988 203 G CA 0.194 45.312 45.100 0.029 0.000 0.625 203 G HN 0.592 nan 8.290 nan 0.000 0.527 204 Y N 1.850 122.149 120.300 -0.003 0.000 2.336 204 Y HA 0.541 5.091 4.550 0.001 0.000 0.331 204 Y C 1.036 176.960 175.900 0.040 0.000 1.211 204 Y CA 0.513 58.618 58.100 0.009 0.000 1.346 204 Y CB 1.376 39.819 38.460 -0.027 0.000 1.271 204 Y HN 0.133 nan 8.280 nan 0.000 0.538 205 S N 4.324 120.152 115.700 0.213 0.000 2.501 205 S HA 0.755 5.226 4.470 0.001 0.000 0.301 205 S C -0.746 174.004 174.600 0.250 0.000 1.096 205 S CA -0.765 57.529 58.200 0.157 0.000 1.063 205 S CB 0.770 64.016 63.200 0.077 0.000 1.042 205 S HN 0.543 nan 8.310 nan 0.000 0.494 206 I N -1.862 118.791 120.570 0.139 0.000 2.994 206 I HA 0.684 4.855 4.170 0.001 0.000 0.306 206 I C -1.117 175.045 176.117 0.074 0.000 1.195 206 I CA -0.965 60.451 61.300 0.192 0.000 1.001 206 I CB 1.527 39.692 38.000 0.274 0.000 1.244 206 I HN 0.438 nan 8.210 nan 0.000 0.437 207 C N 3.410 122.788 119.300 0.130 0.000 2.405 207 C HA 0.957 5.418 4.460 0.001 0.000 0.365 207 C C 0.578 175.645 174.990 0.128 0.000 1.233 207 C CA 0.275 59.346 59.018 0.090 0.000 2.230 207 C CB 0.462 28.266 27.740 0.106 0.000 2.443 207 C HN 0.961 nan 8.230 nan 0.000 0.556 208 A N 1.839 124.720 122.820 0.102 0.000 2.609 208 A HA 0.695 5.016 4.320 0.001 0.000 0.291 208 A C -1.043 176.636 177.584 0.158 0.000 1.096 208 A CA -0.515 51.631 52.037 0.180 0.000 0.684 208 A CB 0.404 19.544 19.000 0.234 0.000 1.282 208 A HN 0.696 nan 8.150 nan 0.000 0.412 209 F N 2.230 122.217 119.950 0.063 0.000 2.578 209 F HA 0.410 4.938 4.527 0.001 0.000 0.381 209 F C -1.843 173.974 175.800 0.029 0.000 1.069 209 F CA -1.228 56.744 58.000 -0.047 0.000 1.231 209 F CB 0.755 39.519 39.000 -0.392 0.000 1.086 209 F HN 0.242 nan 8.300 nan 0.000 0.564 210 P HA 0.043 nan 4.420 nan 0.000 0.271 210 P C -0.025 177.252 177.300 -0.037 0.000 1.220 210 P CA 0.011 62.970 63.100 -0.235 0.000 0.768 210 P CB 0.738 32.255 31.700 -0.306 0.000 0.848 211 D N 2.888 123.314 120.400 0.044 0.000 2.158 211 D HA -0.186 4.455 4.640 0.001 0.000 0.197 211 D C 1.930 178.271 176.300 0.068 0.000 0.995 211 D CA 1.789 55.888 54.000 0.166 0.000 0.846 211 D CB -0.520 40.304 40.800 0.039 0.000 0.941 211 D HN 0.414 nan 8.370 nan 0.000 0.456 212 A N 1.143 123.938 122.820 -0.042 0.000 1.940 212 A HA -0.109 4.212 4.320 0.001 0.000 0.219 212 A C 2.351 179.946 177.584 0.018 0.000 1.176 212 A CA 2.254 54.261 52.037 -0.050 0.000 0.631 212 A CB -0.655 18.299 19.000 -0.076 0.000 0.814 212 A HN 0.258 nan 8.150 nan 0.000 0.446 213 A N -0.435 122.388 122.820 0.004 0.000 1.972 213 A HA -0.156 4.165 4.320 0.001 0.000 0.219 213 A C 1.692 179.446 177.584 0.284 0.000 1.169 213 A CA 1.669 53.747 52.037 0.068 0.000 0.635 213 A CB -0.460 18.423 19.000 -0.195 0.000 0.810 213 A HN 0.454 nan 8.150 nan 0.000 0.446 214 D N -0.380 120.281 120.400 0.434 0.000 2.350 214 D HA -0.045 4.595 4.640 0.001 0.000 0.216 214 D C 1.456 177.943 176.300 0.312 0.000 0.968 214 D CA 0.871 55.142 54.000 0.452 0.000 0.894 214 D CB -0.018 41.150 40.800 0.612 0.000 0.909 214 D HN 0.534 nan 8.370 nan 0.000 0.520 215 K N -0.111 120.443 120.400 0.257 0.000 2.393 215 K HA 0.088 4.408 4.320 0.001 0.000 0.193 215 K C 1.603 178.327 176.600 0.206 0.000 1.026 215 K CA 0.200 56.657 56.287 0.283 0.000 1.064 215 K CB 0.545 33.145 32.500 0.167 0.000 0.833 215 K HN -0.056 nan 8.250 nan 0.000 0.521 216 Q N -0.213 119.668 119.800 0.134 0.000 2.396 216 Q HA 0.004 4.345 4.340 0.001 0.000 0.209 216 Q C 1.915 177.964 176.000 0.082 0.000 0.906 216 Q CA 1.056 56.921 55.803 0.103 0.000 0.927 216 Q CB 0.459 29.257 28.738 0.101 0.000 1.069 216 Q HN 0.390 nan 8.270 nan 0.000 0.523 217 T N -0.558 114.035 114.554 0.064 0.000 2.708 217 T HA -0.061 4.290 4.350 0.001 0.000 0.266 217 T C -0.978 173.709 174.700 -0.022 0.000 1.037 217 T CA 0.862 62.997 62.100 0.058 0.000 1.146 217 T CB -1.383 67.526 68.868 0.068 0.000 0.865 217 T HN 0.065 nan 8.240 nan 0.000 0.435 218 P HA -0.001 nan 4.420 nan 0.000 0.219 218 P C 1.566 178.784 177.300 -0.137 0.000 1.150 218 P CA 1.135 64.073 63.100 -0.271 0.000 0.814 218 P CB -0.118 31.237 31.700 -0.574 0.000 0.787 219 E N 0.680 120.836 120.200 -0.073 0.000 2.110 219 E HA -0.179 4.172 4.350 0.001 0.000 0.193 219 E C 1.602 178.181 176.600 -0.034 0.000 0.988 219 E CA 1.172 57.553 56.400 -0.033 0.000 0.804 219 E CB -0.534 29.167 29.700 0.003 0.000 0.745 219 E HN 0.278 nan 8.360 nan 0.000 0.458 220 I N -3.489 117.091 120.570 0.016 0.000 3.684 220 I HA 0.391 4.562 4.170 0.001 0.000 0.304 220 I C 1.256 177.425 176.117 0.087 0.000 1.278 220 I CA 0.499 61.825 61.300 0.043 0.000 1.272 220 I CB 0.328 38.450 38.000 0.204 0.000 1.029 220 I HN 0.200 nan 8.210 nan 0.000 0.458 221 G N 0.802 109.614 108.800 0.020 0.000 2.143 221 G HA2 -0.361 3.599 3.960 0.001 0.000 0.249 221 G HA3 -0.361 3.599 3.960 0.001 0.000 0.249 221 G C 0.160 175.055 174.900 -0.008 0.000 0.981 221 G CA 0.296 45.383 45.100 -0.022 0.000 0.665 221 G HN 0.596 nan 8.290 nan 0.000 0.528 225 G N -0.858 107.813 108.800 -0.215 0.000 2.488 225 G HA2 0.447 4.407 3.960 0.001 0.000 0.301 225 G HA3 0.447 4.407 3.960 0.001 0.000 0.301 225 G C -1.610 173.184 174.900 -0.178 0.000 1.339 225 G CA -0.626 44.397 45.100 -0.129 0.000 0.803 225 G HN 0.123 nan 8.290 nan 0.000 0.482 226 H N -0.405 118.645 119.070 -0.034 0.000 2.508 226 H HA 0.408 4.965 4.556 0.001 0.000 0.358 226 H C 0.475 175.783 175.328 -0.035 0.000 1.212 226 H CA -0.128 55.919 56.048 -0.001 0.000 1.356 226 H CB 1.404 31.208 29.762 0.071 0.000 1.525 226 H HN 0.198 nan 8.280 nan 0.000 0.578 227 L N 0.911 122.169 121.223 0.058 0.000 2.467 227 L HA -0.027 4.314 4.340 0.001 0.000 0.270 227 L C 1.706 178.475 176.870 -0.168 0.000 1.205 227 L CA 0.054 54.793 54.840 -0.168 0.000 0.828 227 L CB 0.612 42.414 42.059 -0.429 0.000 1.101 227 L HN 0.755 nan 8.230 nan 0.000 0.479 228 T N -2.760 111.717 114.554 -0.128 0.000 3.081 228 T HA 0.074 4.425 4.350 0.001 0.000 0.250 228 T C -0.058 174.703 174.700 0.100 0.000 1.100 228 T CA -0.353 61.772 62.100 0.041 0.000 1.038 228 T CB 0.049 69.017 68.868 0.166 0.000 0.962 228 T HN 0.666 nan 8.240 nan 0.000 0.516 229 W N -0.404 120.696 121.300 -0.333 0.000 3.066 229 W HA 0.576 5.237 4.660 0.001 0.000 0.330 229 W C -2.658 173.523 176.519 -0.563 0.000 1.253 229 W CA -1.933 55.238 57.345 -0.290 0.000 1.187 229 W CB 0.440 29.866 29.460 -0.056 0.000 1.434 229 W HN -0.137 nan 8.180 nan 0.000 0.572 230 Y N 2.895 123.360 120.300 0.276 0.000 2.326 230 Y HA 0.212 4.762 4.550 0.001 0.000 0.329 230 Y C 1.100 177.174 175.900 0.289 0.000 0.973 230 Y CA -1.129 57.057 58.100 0.142 0.000 1.162 230 Y CB 1.080 39.619 38.460 0.132 0.000 1.147 230 Y HN 0.351 nan 8.280 nan 0.000 0.456 231 F N 0.387 120.403 119.950 0.110 0.000 2.234 231 F HA 0.091 4.619 4.527 0.001 0.000 0.299 231 F C 1.623 177.577 175.800 0.257 0.000 1.087 231 F CA 1.415 59.593 58.000 0.297 0.000 1.340 231 F CB -0.974 38.124 39.000 0.164 0.000 1.031 231 F HN 0.525 nan 8.300 nan 0.000 0.500 232 G N 0.459 108.786 108.800 -0.788 0.000 2.433 232 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 232 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 232 G C 1.587 176.378 174.900 -0.182 0.000 1.186 232 G CA 0.895 45.600 45.100 -0.658 0.000 0.779 232 G HN 0.332 nan 8.290 nan 0.000 0.543 233 E N 0.648 120.829 120.200 -0.032 0.000 2.085 233 E HA -0.108 4.242 4.350 0.001 0.000 0.194 233 E C 2.596 179.244 176.600 0.081 0.000 0.994 233 E CA 0.812 57.238 56.400 0.043 0.000 0.801 233 E CB -0.145 29.620 29.700 0.109 0.000 0.743 233 E HN 0.398 nan 8.360 nan 0.000 0.453 234 E N 0.276 120.568 120.200 0.154 0.000 2.106 234 E HA -0.119 4.232 4.350 0.001 0.000 0.192 234 E C 2.436 179.105 176.600 0.115 0.000 0.984 234 E CA 0.425 56.921 56.400 0.159 0.000 0.806 234 E CB -0.325 29.528 29.700 0.255 0.000 0.750 234 E HN 0.313 nan 8.360 nan 0.000 0.458 235 L N 0.756 122.042 121.223 0.105 0.000 2.093 235 L HA -0.158 4.183 4.340 0.001 0.000 0.208 235 L C 2.437 179.349 176.870 0.069 0.000 1.085 235 L CA 1.132 56.036 54.840 0.108 0.000 0.755 235 L CB -0.247 41.877 42.059 0.109 0.000 0.904 235 L HN 0.057 nan 8.230 nan 0.000 0.435 236 K N 0.106 120.525 120.400 0.032 0.000 2.032 236 K HA -0.130 4.191 4.320 0.001 0.000 0.209 236 K C 0.981 177.600 176.600 0.032 0.000 1.048 236 K CA 1.012 57.313 56.287 0.023 0.000 0.927 236 K CB -0.116 32.385 32.500 0.000 0.000 0.712 236 K HN 0.245 nan 8.250 nan 0.000 0.441 242 I N 2.953 123.511 120.570 -0.020 0.000 2.307 242 I HA 0.300 4.470 4.170 0.001 0.000 0.289 242 I C 1.398 177.470 176.117 -0.074 0.000 1.021 242 I CA -0.630 60.646 61.300 -0.040 0.000 1.224 242 I CB 0.846 38.808 38.000 -0.063 0.000 1.376 242 I HN 0.689 nan 8.210 nan 0.000 0.470 243 I N 3.162 123.666 120.570 -0.110 0.000 3.059 243 I HA 0.050 4.220 4.170 0.001 0.000 0.270 243 I C 0.687 176.742 176.117 -0.104 0.000 1.238 243 I CA 0.288 61.504 61.300 -0.139 0.000 1.478 243 I CB -0.261 37.579 38.000 -0.268 0.000 1.097 243 I HN 0.570 nan 8.210 nan 0.000 0.455 244 N N 1.959 120.606 118.700 -0.088 0.000 2.370 244 N HA 0.126 4.866 4.740 0.001 0.000 0.303 244 N C -0.670 174.788 175.510 -0.088 0.000 1.103 244 N CA -0.277 52.727 53.050 -0.078 0.000 0.848 244 N CB 1.766 40.215 38.487 -0.064 0.000 1.235 244 N HN 0.229 nan 8.380 nan 0.000 0.496 245 D N -1.459 118.887 120.400 -0.090 0.000 2.469 245 D HA 0.103 4.744 4.640 0.001 0.000 0.215 245 D C -0.686 175.541 176.300 -0.122 0.000 1.154 245 D CA 0.006 53.945 54.000 -0.102 0.000 0.832 245 D CB 0.030 40.780 40.800 -0.083 0.000 1.008 245 D HN 0.613 nan 8.370 nan 0.000 0.506 246 D N -0.313 120.013 120.400 -0.124 0.000 2.732 246 D HA 0.419 5.060 4.640 0.001 0.000 0.292 246 D C -0.731 175.477 176.300 -0.153 0.000 1.135 246 D CA -0.875 53.042 54.000 -0.138 0.000 1.071 246 D CB 0.731 41.470 40.800 -0.102 0.000 1.457 246 D HN -0.019 nan 8.370 nan 0.000 0.547 247 I N 0.237 120.718 120.570 -0.148 0.000 2.382 247 I HA 0.363 4.533 4.170 0.001 0.000 0.285 247 I C 0.271 176.317 176.117 -0.118 0.000 1.007 247 I CA -0.281 60.951 61.300 -0.113 0.000 1.142 247 I CB 1.854 39.797 38.000 -0.095 0.000 1.289 247 I HN 0.674 nan 8.210 nan 0.000 0.453 248 T N 0.037 114.538 114.554 -0.088 0.000 3.130 248 T HA 0.267 4.618 4.350 0.001 0.000 0.288 248 T C 1.096 175.752 174.700 -0.074 0.000 0.936 248 T CA 0.275 62.300 62.100 -0.124 0.000 0.897 248 T CB 0.719 69.537 68.868 -0.083 0.000 1.178 248 T HN 0.852 nan 8.240 nan 0.000 0.543 249 G N 2.168 110.985 108.800 0.029 0.000 2.136 249 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 249 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 249 G C 0.039 174.980 174.900 0.069 0.000 0.989 249 G CA 0.090 45.254 45.100 0.107 0.000 0.682 249 G HN 0.844 nan 8.290 nan 0.000 0.522 250 R N 0.026 120.554 120.500 0.047 0.000 2.623 250 R HA 0.463 4.803 4.340 0.001 0.000 0.271 250 R C 0.854 177.201 176.300 0.078 0.000 1.043 250 R CA 0.509 56.640 56.100 0.051 0.000 1.083 250 R CB 0.535 30.855 30.300 0.034 0.000 0.974 250 R HN 0.738 nan 8.270 nan 0.000 0.436 251 V N 0.678 120.645 119.914 0.087 0.000 2.960 251 V HA 0.591 4.712 4.120 0.001 0.000 0.315 251 V C -1.132 175.065 176.094 0.172 0.000 1.087 251 V CA -0.919 61.448 62.300 0.112 0.000 0.982 251 V CB 1.790 33.655 31.823 0.070 0.000 1.039 251 V HN 0.923 nan 8.190 nan 0.000 0.437 252 H N 1.150 120.258 119.070 0.063 0.000 2.894 252 H HA 0.646 5.202 4.556 0.001 0.000 0.367 252 H C -1.014 174.363 175.328 0.082 0.000 1.144 252 H CA -0.526 55.561 56.048 0.066 0.000 1.180 252 H CB 2.114 31.919 29.762 0.072 0.000 1.758 252 H HN 0.997 nan 8.280 nan 0.000 0.541 253 K N 3.446 123.551 120.400 -0.492 0.000 2.358 253 K HA 0.303 4.623 4.320 0.001 0.000 0.260 253 K C -1.559 174.814 176.600 -0.380 0.000 0.956 253 K CA -0.753 55.372 56.287 -0.271 0.000 0.834 253 K CB 1.061 33.485 32.500 -0.127 0.000 1.102 253 K HN 0.575 nan 8.250 nan 0.000 0.431 254 D N 4.672 125.031 120.400 -0.068 0.000 2.471 254 D HA 0.320 4.961 4.640 0.001 0.000 0.245 254 D C 0.052 176.400 176.300 0.080 0.000 1.116 254 D CA -0.070 53.941 54.000 0.019 0.000 0.853 254 D CB 0.730 41.635 40.800 0.174 0.000 1.123 254 D HN 0.813 nan 8.370 nan 0.000 0.540 255 R N 2.178 122.675 120.500 -0.004 0.000 3.812 255 R HA -0.277 4.064 4.340 0.001 0.000 0.448 255 R C 0.493 176.803 176.300 0.016 0.000 0.241 255 R CA 2.106 58.208 56.100 0.003 0.000 1.418 255 R CB -0.702 29.610 30.300 0.020 0.000 0.951 255 R HN 0.430 nan 8.270 nan 0.000 0.584 256 K N 0.684 121.073 120.400 -0.019 0.000 2.440 256 K HA 0.200 4.521 4.320 0.001 0.000 0.206 256 K C -0.531 176.098 176.600 0.047 0.000 1.025 256 K CA -0.210 55.988 56.287 -0.149 0.000 1.135 256 K CB 0.385 32.495 32.500 -0.650 0.000 0.856 256 K HN 0.072 nan 8.250 nan 0.000 0.502 257 L N 2.125 123.419 121.223 0.118 0.000 2.255 257 L HA 0.312 4.653 4.340 0.001 0.000 0.289 257 L C -1.036 175.942 176.870 0.179 0.000 1.046 257 L CA -0.328 54.584 54.840 0.120 0.000 0.816 257 L CB 0.348 42.452 42.059 0.074 0.000 1.197 257 L HN 0.004 nan 8.230 nan 0.000 0.427 258 L N 5.348 126.689 121.223 0.196 0.000 2.325 258 L HA 0.700 5.041 4.340 0.001 0.000 0.281 258 L C -0.002 176.984 176.870 0.193 0.000 1.004 258 L CA -0.513 54.426 54.840 0.166 0.000 0.823 258 L CB 1.638 43.771 42.059 0.122 0.000 1.236 258 L HN 0.650 nan 8.230 nan 0.000 0.415 259 T N -0.647 114.027 114.554 0.199 0.000 2.901 259 T HA 0.870 5.221 4.350 0.001 0.000 0.293 259 T C -0.195 174.609 174.700 0.173 0.000 1.084 259 T CA -0.792 61.438 62.100 0.215 0.000 1.008 259 T CB 2.396 71.423 68.868 0.264 0.000 1.170 259 T HN 0.660 nan 8.240 nan 0.000 0.509 260 G N -0.166 108.728 108.800 0.156 0.000 2.619 260 G HA2 0.536 4.497 3.960 0.001 0.000 0.296 260 G HA3 0.536 4.497 3.960 0.001 0.000 0.296 260 G C -0.104 174.869 174.900 0.122 0.000 1.334 260 G CA -0.689 44.487 45.100 0.126 0.000 0.934 260 G HN 0.733 nan 8.290 nan 0.000 0.476 261 D N -1.614 118.853 120.400 0.111 0.000 2.333 261 D HA 0.137 4.777 4.640 0.001 0.000 0.208 261 D C 1.038 177.437 176.300 0.166 0.000 0.984 261 D CA 0.851 54.916 54.000 0.108 0.000 0.873 261 D CB 0.263 41.095 40.800 0.054 0.000 0.935 261 D HN 0.721 nan 8.370 nan 0.000 0.521 262 S N -2.749 113.047 115.700 0.160 0.000 2.663 262 S HA 0.305 4.775 4.470 0.001 0.000 0.264 262 S C -2.641 171.983 174.600 0.040 0.000 1.112 262 S CA -0.941 57.369 58.200 0.184 0.000 0.823 262 S CB 1.072 64.465 63.200 0.322 0.000 1.111 262 S HN -0.242 nan 8.310 nan 0.000 0.476 263 P HA 0.030 nan 4.420 nan 0.000 0.217 263 P C 1.011 178.220 177.300 -0.151 0.000 1.148 263 P CA 1.232 64.159 63.100 -0.289 0.000 0.828 263 P CB -0.221 31.149 31.700 -0.549 0.000 0.783 264 F N -0.258 119.696 119.950 0.006 0.000 2.333 264 F HA -0.076 4.451 4.527 0.001 0.000 0.300 264 F C 2.279 178.090 175.800 0.018 0.000 1.083 264 F CA 1.173 59.186 58.000 0.023 0.000 1.395 264 F CB -1.139 37.880 39.000 0.030 0.000 1.056 264 F HN -0.085 nan 8.300 nan 0.000 0.529 265 A N -0.591 122.340 122.820 0.185 0.000 2.251 265 A HA 0.379 4.699 4.320 0.001 0.000 0.209 265 A C 2.236 179.863 177.584 0.073 0.000 1.187 265 A CA 0.751 52.859 52.037 0.119 0.000 0.823 265 A CB -0.839 18.228 19.000 0.110 0.000 0.846 265 A HN 0.226 nan 8.150 nan 0.000 0.486 266 A N 1.062 123.917 122.820 0.058 0.000 1.877 266 A HA -0.223 4.098 4.320 0.001 0.000 0.216 266 A C 1.952 179.553 177.584 0.028 0.000 1.186 266 A CA 2.012 54.078 52.037 0.049 0.000 0.620 266 A CB -0.640 18.388 19.000 0.047 0.000 0.822 266 A HN 0.590 nan 8.150 nan 0.000 0.443 267 N N 0.094 118.816 118.700 0.037 0.000 2.084 267 N HA -0.071 4.670 4.740 0.001 0.000 0.190 267 N C 1.742 177.198 175.510 -0.089 0.000 1.030 267 N CA 1.929 54.995 53.050 0.027 0.000 0.849 267 N CB -0.367 38.165 38.487 0.076 0.000 1.012 267 N HN 0.345 nan 8.380 nan 0.000 0.423 268 A N 0.042 122.841 122.820 -0.035 0.000 1.972 268 A HA -0.089 4.232 4.320 0.001 0.000 0.219 268 A C 2.122 179.654 177.584 -0.086 0.000 1.169 268 A CA 1.189 53.196 52.037 -0.051 0.000 0.635 268 A CB -0.763 18.240 19.000 0.005 0.000 0.810 268 A HN 0.412 nan 8.150 nan 0.000 0.446 269 L N -0.171 121.013 121.223 -0.066 0.000 2.072 269 L HA 0.094 4.435 4.340 0.001 0.000 0.205 269 L C 2.405 179.179 176.870 -0.160 0.000 1.079 269 L CA 2.112 56.912 54.840 -0.067 0.000 0.752 269 L CB -1.082 40.975 42.059 -0.003 0.000 0.906 269 L HN 0.282 nan 8.230 nan 0.000 0.436 270 G N -0.497 108.168 108.800 -0.225 0.000 2.476 270 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 270 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 270 G C 1.695 176.332 174.900 -0.438 0.000 1.164 270 G CA 1.004 45.912 45.100 -0.319 0.000 0.768 270 G HN 0.404 nan 8.290 nan 0.000 0.560 271 K N -0.516 119.542 120.400 -0.569 0.000 2.026 271 K HA -0.017 4.304 4.320 0.001 0.000 0.208 271 K C 2.401 178.946 176.600 -0.091 0.000 1.048 271 K CA 1.128 57.268 56.287 -0.245 0.000 0.929 271 K CB -0.311 32.092 32.500 -0.162 0.000 0.713 271 K HN 0.288 nan 8.250 nan 0.000 0.439 272 L N 1.056 122.214 121.223 -0.108 0.000 2.027 272 L HA -0.092 4.249 4.340 0.001 0.000 0.206 272 L C 2.204 179.002 176.870 -0.121 0.000 1.074 272 L CA 1.807 56.605 54.840 -0.071 0.000 0.745 272 L CB -0.687 41.344 42.059 -0.046 0.000 0.898 272 L HN 0.113 nan 8.230 nan 0.000 0.433 273 A N -0.229 122.483 122.820 -0.180 0.000 1.883 273 A HA -0.154 4.166 4.320 0.001 0.000 0.217 273 A C 2.466 179.833 177.584 -0.362 0.000 1.186 273 A CA 2.121 53.979 52.037 -0.297 0.000 0.624 273 A CB -1.301 17.510 19.000 -0.315 0.000 0.822 273 A HN 0.610 nan 8.150 nan 0.000 0.444 274 A N -0.845 121.813 122.820 -0.269 0.000 1.902 274 A HA -0.198 4.123 4.320 0.001 0.000 0.217 274 A C 2.130 179.614 177.584 -0.167 0.000 1.181 274 A CA 1.730 53.588 52.037 -0.298 0.000 0.623 274 A CB -0.583 18.134 19.000 -0.472 0.000 0.818 274 A HN 0.657 nan 8.150 nan 0.000 0.443 275 Q N -0.050 119.724 119.800 -0.043 0.000 2.050 275 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 275 Q C 0.618 176.605 176.000 -0.020 0.000 0.980 275 Q CA 0.902 56.725 55.803 0.033 0.000 0.840 275 Q CB -0.173 28.601 28.738 0.060 0.000 0.898 275 Q HN 0.570 nan 8.270 nan 0.000 0.424 279 A N 0.692 123.592 122.820 0.134 0.000 1.902 279 A HA -0.039 4.281 4.320 0.001 0.000 0.217 279 A C 2.270 179.933 177.584 0.132 0.000 1.181 279 A CA 2.298 54.408 52.037 0.122 0.000 0.623 279 A CB -0.581 18.476 19.000 0.095 0.000 0.818 279 A HN 0.440 nan 8.150 nan 0.000 0.443 280 A N -1.692 121.230 122.820 0.169 0.000 1.933 280 A HA -0.069 4.252 4.320 0.001 0.000 0.218 280 A C 2.065 179.648 177.584 -0.002 0.000 1.175 280 A CA 1.582 53.687 52.037 0.114 0.000 0.628 280 A CB -0.691 18.466 19.000 0.261 0.000 0.814 280 A HN 0.595 nan 8.150 nan 0.000 0.444 281 Y N -0.206 120.156 120.300 0.104 0.000 2.420 281 Y HA 0.351 4.901 4.550 0.001 0.000 0.292 281 Y C 1.738 177.709 175.900 0.117 0.000 1.119 281 Y CA 0.038 58.197 58.100 0.099 0.000 1.229 281 Y CB -0.263 38.236 38.460 0.065 0.000 1.026 281 Y HN 0.290 nan 8.280 nan 0.000 0.554 282 A N 0.814 123.774 122.820 0.234 0.000 2.477 282 A HA 0.460 4.781 4.320 0.001 0.000 0.246 282 A C 1.073 178.715 177.584 0.096 0.000 1.078 282 A CA 0.568 52.699 52.037 0.157 0.000 0.770 282 A CB -0.908 18.172 19.000 0.133 0.000 1.011 282 A HN 0.662 nan 8.150 nan 0.000 0.494 283 G N 0.000 108.846 108.800 0.077 0.000 5.446 283 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 283 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 283 G CA 0.000 45.151 45.100 0.086 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925