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 1ws3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 V N 3.521 123.394 119.914 -0.068 0.000 2.397 3 V HA 0.123 4.243 4.120 0.000 0.000 0.262 3 V C 1.134 177.167 176.094 -0.101 0.000 1.047 3 V CA 0.288 62.513 62.300 -0.126 0.000 1.003 3 V CB 0.452 32.165 31.823 -0.183 0.000 1.037 3 V HN 0.875 nan 8.190 nan 0.000 0.480 4 K N 3.414 123.758 120.400 -0.094 0.000 2.314 4 K HA 0.366 4.687 4.320 0.000 0.000 0.198 4 K C 0.569 177.125 176.600 -0.073 0.000 1.045 4 K CA 0.803 57.049 56.287 -0.068 0.000 0.988 4 K CB 0.659 33.127 32.500 -0.053 0.000 0.783 4 K HN 0.703 nan 8.250 nan 0.000 0.484 5 A N 0.525 123.281 122.820 -0.108 0.000 2.606 5 A HA 0.752 5.072 4.320 0.000 0.000 0.293 5 A C -1.757 175.729 177.584 -0.163 0.000 1.082 5 A CA -0.441 51.537 52.037 -0.099 0.000 0.685 5 A CB 1.924 20.880 19.000 -0.074 0.000 1.284 5 A HN 0.058 nan 8.150 nan 0.000 0.408 6 A N 1.098 123.857 122.820 -0.103 0.000 2.530 6 A HA 0.742 5.062 4.320 0.000 0.000 0.297 6 A C -0.868 176.761 177.584 0.076 0.000 1.059 6 A CA -0.499 51.487 52.037 -0.086 0.000 0.782 6 A CB 1.073 19.901 19.000 -0.288 0.000 1.301 6 A HN 0.927 nan 8.150 nan 0.000 0.394 7 R N 0.646 121.222 120.500 0.128 0.000 2.771 7 R HA 0.799 5.139 4.340 0.000 0.000 0.274 7 R C -1.266 175.189 176.300 0.257 0.000 0.987 7 R CA -0.709 55.481 56.100 0.150 0.000 0.908 7 R CB 2.172 32.491 30.300 0.031 0.000 1.213 7 R HN 1.012 nan 8.270 nan 0.000 0.468 8 Y N -1.532 118.775 120.300 0.011 0.000 2.705 8 Y HA 0.874 5.424 4.550 0.000 0.000 0.332 8 Y C -0.351 175.506 175.900 -0.072 0.000 1.221 8 Y CA -0.663 57.428 58.100 -0.016 0.000 1.059 8 Y CB 1.330 39.784 38.460 -0.010 0.000 1.298 8 Y HN 0.824 nan 8.280 nan 0.000 0.459 9 G N 1.243 109.843 108.800 -0.333 0.000 2.367 9 G HA2 0.396 4.357 3.960 0.000 0.000 0.272 9 G HA3 0.396 4.357 3.960 0.000 0.000 0.272 9 G C -2.217 172.573 174.900 -0.184 0.000 1.271 9 G CA -1.030 43.803 45.100 -0.444 0.000 0.893 9 G HN 0.638 nan 8.290 nan 0.000 0.485 10 K N 0.257 120.548 120.400 -0.182 0.000 2.324 10 K HA 0.656 4.976 4.320 0.000 0.000 0.253 10 K C -1.586 174.962 176.600 -0.087 0.000 0.932 10 K CA -0.673 55.552 56.287 -0.102 0.000 0.799 10 K CB 1.962 34.405 32.500 -0.096 0.000 1.154 10 K HN 0.571 nan 8.250 nan 0.000 0.425 11 D N 1.703 122.074 120.400 -0.050 0.000 2.350 11 D HA 0.417 5.057 4.640 0.000 0.000 0.238 11 D C -0.755 175.537 176.300 -0.013 0.000 0.989 11 D CA 0.096 54.075 54.000 -0.035 0.000 0.921 11 D CB 0.794 41.578 40.800 -0.026 0.000 1.297 11 D HN 0.617 nan 8.370 nan 0.000 0.490 12 N N 1.001 119.701 118.700 -0.000 0.000 2.756 12 N HA -0.122 4.618 4.740 0.000 0.000 0.248 12 N C -1.015 174.515 175.510 0.034 0.000 1.062 12 N CA 0.362 53.426 53.050 0.024 0.000 0.696 12 N CB -1.290 37.211 38.487 0.024 0.000 0.946 12 N HN 0.163 nan 8.380 nan 0.000 0.548 13 V N 1.698 121.626 119.914 0.022 0.000 2.353 13 V HA 0.166 4.286 4.120 0.000 0.000 0.264 13 V C 1.066 177.214 176.094 0.091 0.000 1.049 13 V CA -0.451 61.864 62.300 0.025 0.000 0.896 13 V CB 0.652 32.428 31.823 -0.077 0.000 1.025 13 V HN 0.105 nan 8.190 nan 0.000 0.475 14 R N 3.983 124.573 120.500 0.149 0.000 2.298 14 R HA 0.634 4.974 4.340 0.000 0.000 0.310 14 R C -1.036 175.428 176.300 0.273 0.000 1.068 14 R CA -0.458 55.756 56.100 0.189 0.000 0.957 14 R CB 1.091 31.483 30.300 0.154 0.000 1.003 14 R HN 0.446 nan 8.270 nan 0.000 0.454 15 V N 3.692 123.761 119.914 0.257 0.000 2.638 15 V HA 0.290 4.410 4.120 0.000 0.000 0.306 15 V C -1.255 174.997 176.094 0.264 0.000 1.052 15 V CA -1.020 61.451 62.300 0.285 0.000 0.885 15 V CB 1.587 33.538 31.823 0.214 0.000 0.999 15 V HN 0.701 nan 8.190 nan 0.000 0.424 16 Y N 4.026 124.392 120.300 0.110 0.000 2.391 16 Y HA 0.736 5.286 4.550 0.000 0.000 0.341 16 Y C -0.534 175.392 175.900 0.043 0.000 0.965 16 Y CA -0.809 57.339 58.100 0.079 0.000 1.067 16 Y CB 1.687 40.179 38.460 0.054 0.000 1.199 16 Y HN 0.649 nan 8.280 nan 0.000 0.450 17 K N 5.909 126.036 120.400 -0.455 0.000 2.482 17 K HA 0.660 4.980 4.320 0.000 0.000 0.251 17 K C -2.244 174.081 176.600 -0.458 0.000 0.936 17 K CA -0.895 55.200 56.287 -0.319 0.000 0.791 17 K CB 2.236 34.651 32.500 -0.141 0.000 1.213 17 K HN 0.605 nan 8.250 nan 0.000 0.428 18 V N 4.282 124.041 119.914 -0.259 0.000 2.581 18 V HA 0.412 4.533 4.120 0.000 0.000 0.303 18 V C -1.204 174.922 176.094 0.053 0.000 1.041 18 V CA -0.386 61.832 62.300 -0.137 0.000 0.907 18 V CB 1.527 33.343 31.823 -0.012 0.000 0.994 18 V HN 0.890 nan 8.190 nan 0.000 0.442 19 H N 6.142 125.215 119.070 0.006 0.000 2.646 19 H HA 0.489 5.045 4.556 0.000 0.000 0.328 19 H C -1.053 174.304 175.328 0.048 0.000 0.998 19 H CA -0.795 55.284 56.048 0.051 0.000 1.225 19 H CB 1.400 31.234 29.762 0.120 0.000 1.457 19 H HN 0.673 nan 8.280 nan 0.000 0.505 20 K N 4.236 124.305 120.400 -0.552 0.000 2.293 20 K HA 0.098 4.419 4.320 0.000 0.000 0.267 20 K C -0.624 175.694 176.600 -0.470 0.000 1.010 20 K CA -0.851 55.205 56.287 -0.385 0.000 0.875 20 K CB 1.627 34.029 32.500 -0.162 0.000 1.106 20 K HN 0.464 nan 8.250 nan 0.000 0.450 21 D N 3.741 123.961 120.400 -0.300 0.000 2.352 21 D HA 0.005 4.646 4.640 0.000 0.000 0.245 21 D C 0.465 176.725 176.300 -0.067 0.000 1.224 21 D CA 0.178 54.101 54.000 -0.128 0.000 0.879 21 D CB 0.761 41.559 40.800 -0.004 0.000 1.057 21 D HN 0.496 nan 8.370 nan 0.000 0.491 22 E N 2.935 123.102 120.200 -0.054 0.000 2.110 22 E HA -0.188 4.163 4.350 0.000 0.000 0.193 22 E C 1.478 178.068 176.600 -0.016 0.000 0.988 22 E CA 0.948 57.329 56.400 -0.032 0.000 0.804 22 E CB 0.377 30.063 29.700 -0.023 0.000 0.745 22 E HN 0.504 nan 8.360 nan 0.000 0.458 23 K N 0.376 120.772 120.400 -0.006 0.000 1.963 23 K HA -0.119 4.201 4.320 0.000 0.000 0.216 23 K C 2.586 179.184 176.600 -0.003 0.000 1.045 23 K CA 1.912 58.199 56.287 -0.000 0.000 0.954 23 K CB -0.671 31.835 32.500 0.009 0.000 0.732 23 K HN 0.203 nan 8.250 nan 0.000 0.442 24 T N -2.062 112.493 114.554 0.001 0.000 3.035 24 T HA 0.039 4.390 4.350 0.000 0.000 0.268 24 T C 1.575 176.269 174.700 -0.010 0.000 1.109 24 T CA 1.254 63.352 62.100 -0.002 0.000 1.119 24 T CB -0.113 68.760 68.868 0.008 0.000 0.900 24 T HN 0.541 nan 8.240 nan 0.000 0.503 25 G N 0.473 109.267 108.800 -0.010 0.000 2.304 25 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 25 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 25 G C 0.244 175.149 174.900 0.008 0.000 1.014 25 G CA 0.059 45.156 45.100 -0.005 0.000 0.619 25 G HN 0.760 nan 8.290 nan 0.000 0.525 26 V N 2.573 122.490 119.914 0.004 0.000 2.557 26 V HA 0.227 4.348 4.120 0.000 0.000 0.301 26 V C 0.853 176.981 176.094 0.057 0.000 1.026 26 V CA 0.904 63.219 62.300 0.025 0.000 1.137 26 V CB 1.064 32.907 31.823 0.033 0.000 0.917 26 V HN 0.548 nan 8.190 nan 0.000 0.484 27 Q N 3.225 123.094 119.800 0.115 0.000 2.257 27 Q HA 0.637 4.977 4.340 0.000 0.000 0.262 27 Q C -0.672 175.493 176.000 0.276 0.000 0.997 27 Q CA -0.651 55.247 55.803 0.158 0.000 0.873 27 Q CB 2.175 31.023 28.738 0.183 0.000 1.312 27 Q HN 0.726 nan 8.270 nan 0.000 0.450 28 T N 0.788 115.446 114.554 0.173 0.000 2.916 28 T HA 0.507 4.857 4.350 0.000 0.000 0.298 28 T C -0.744 173.739 174.700 -0.361 0.000 1.031 28 T CA -0.717 61.380 62.100 -0.005 0.000 0.993 28 T CB 1.478 70.353 68.868 0.011 0.000 1.045 28 T HN 0.479 nan 8.240 nan 0.000 0.454 29 V N 0.605 120.030 119.914 -0.814 0.000 2.769 29 V HA 0.854 4.974 4.120 0.000 0.000 0.312 29 V C -1.909 173.623 176.094 -0.936 0.000 1.061 29 V CA -1.064 60.716 62.300 -0.867 0.000 0.931 29 V CB 1.500 32.757 31.823 -0.943 0.000 1.010 29 V HN 0.841 nan 8.190 nan 0.000 0.433 30 Y N 1.310 121.369 120.300 -0.402 0.000 2.373 30 Y HA 0.732 5.283 4.550 0.000 0.000 0.336 30 Y C -0.079 175.739 175.900 -0.137 0.000 0.979 30 Y CA -0.523 57.448 58.100 -0.216 0.000 1.080 30 Y CB 2.099 40.416 38.460 -0.238 0.000 1.190 30 Y HN 0.915 nan 8.280 nan 0.000 0.446 31 E N 5.537 125.875 120.200 0.230 0.000 2.234 31 E HA 0.753 5.103 4.350 0.000 0.000 0.266 31 E C -1.228 175.528 176.600 0.260 0.000 0.877 31 E CA -0.842 55.748 56.400 0.318 0.000 0.758 31 E CB 1.323 31.364 29.700 0.568 0.000 1.170 31 E HN 0.719 nan 8.360 nan 0.000 0.415 32 M N 1.011 120.741 119.600 0.217 0.000 2.569 32 M HA 0.533 5.014 4.480 0.000 0.000 0.279 32 M C -1.453 174.946 176.300 0.165 0.000 1.253 32 M CA -0.832 54.527 55.300 0.099 0.000 0.867 32 M CB 2.218 34.806 32.600 -0.020 0.000 1.727 32 M HN 0.233 nan 8.290 nan 0.000 0.467 33 T N 1.801 116.421 114.554 0.111 0.000 2.779 33 T HA 0.641 4.991 4.350 0.000 0.000 0.280 33 T C -0.604 174.128 174.700 0.053 0.000 0.987 33 T CA -0.529 61.651 62.100 0.135 0.000 0.966 33 T CB 1.661 70.636 68.868 0.178 0.000 0.933 33 T HN 0.490 nan 8.240 nan 0.000 0.442 34 V N 2.584 122.530 119.914 0.053 0.000 2.459 34 V HA 0.583 4.703 4.120 0.000 0.000 0.295 34 V C -0.139 175.947 176.094 -0.012 0.000 1.029 34 V CA -0.840 61.477 62.300 0.028 0.000 0.874 34 V CB 1.660 33.520 31.823 0.061 0.000 0.985 34 V HN 1.099 nan 8.190 nan 0.000 0.438 35 C N 5.692 124.972 119.300 -0.033 0.000 2.441 35 C HA 0.858 5.319 4.460 0.000 0.000 0.318 35 C C -0.732 174.202 174.990 -0.094 0.000 1.222 35 C CA -0.189 58.792 59.018 -0.061 0.000 1.474 35 C CB 0.861 28.571 27.740 -0.050 0.000 2.125 35 C HN 0.718 nan 8.230 nan 0.000 0.479 36 V N 7.331 127.157 119.914 -0.147 0.000 2.483 36 V HA 0.523 4.643 4.120 0.000 0.000 0.297 36 V C -0.568 175.353 176.094 -0.288 0.000 1.027 36 V CA -0.289 61.874 62.300 -0.227 0.000 0.855 36 V CB 1.630 33.260 31.823 -0.320 0.000 0.995 36 V HN 0.826 nan 8.190 nan 0.000 0.424 37 L N 6.266 127.355 121.223 -0.223 0.000 2.362 37 L HA 0.638 4.978 4.340 0.000 0.000 0.275 37 L C -0.838 175.918 176.870 -0.190 0.000 0.998 37 L CA -0.513 54.199 54.840 -0.214 0.000 0.820 37 L CB 2.048 44.056 42.059 -0.085 0.000 1.270 37 L HN 0.412 nan 8.230 nan 0.000 0.415 38 L N 2.639 123.656 121.223 -0.342 0.000 2.331 38 L HA 0.581 4.921 4.340 0.000 0.000 0.275 38 L C -0.288 176.555 176.870 -0.046 0.000 1.022 38 L CA -0.565 54.115 54.840 -0.267 0.000 0.812 38 L CB 1.974 43.760 42.059 -0.456 0.000 1.257 38 L HN 0.567 nan 8.230 nan 0.000 0.435 39 E N 0.288 120.491 120.200 0.006 0.000 2.317 39 E HA 0.755 5.105 4.350 0.000 0.000 0.270 39 E C -0.507 176.124 176.600 0.051 0.000 0.885 39 E CA -0.508 55.945 56.400 0.088 0.000 0.760 39 E CB 2.772 32.565 29.700 0.155 0.000 1.227 39 E HN 0.785 nan 8.360 nan 0.000 0.434 40 G N 1.357 110.219 108.800 0.103 0.000 2.399 40 G HA2 -0.007 3.953 3.960 0.000 0.000 0.256 40 G HA3 -0.007 3.953 3.960 0.000 0.000 0.256 40 G C -1.240 173.777 174.900 0.196 0.000 1.236 40 G CA -0.864 44.317 45.100 0.135 0.000 0.914 40 G HN 0.448 nan 8.290 nan 0.000 0.482 41 E N 1.300 121.638 120.200 0.231 0.000 2.222 41 E HA 0.224 4.574 4.350 0.000 0.000 0.312 41 E C 1.252 177.986 176.600 0.224 0.000 1.263 41 E CA 0.011 56.555 56.400 0.240 0.000 1.356 41 E CB -0.308 29.563 29.700 0.286 0.000 1.180 41 E HN 0.479 nan 8.360 nan 0.000 0.494 42 I N -2.840 117.844 120.570 0.191 0.000 4.139 42 I HA 0.151 4.321 4.170 0.000 0.000 0.335 42 I C 1.076 177.314 176.117 0.201 0.000 1.327 42 I CA -0.183 61.226 61.300 0.183 0.000 1.112 42 I CB 0.284 38.388 38.000 0.173 0.000 1.058 42 I HN -0.020 nan 8.210 nan 0.000 0.396 43 E N 2.525 122.834 120.200 0.181 0.000 2.172 43 E HA -0.275 4.076 4.350 0.000 0.000 0.213 43 E C 2.137 178.860 176.600 0.205 0.000 1.051 43 E CA 3.340 59.849 56.400 0.181 0.000 0.860 43 E CB -0.662 29.087 29.700 0.082 0.000 0.755 43 E HN 0.738 nan 8.360 nan 0.000 0.462 44 T N -1.535 113.088 114.554 0.115 0.000 2.897 44 T HA -0.188 4.162 4.350 0.000 0.000 0.271 44 T C 1.907 176.624 174.700 0.028 0.000 1.084 44 T CA 1.282 63.421 62.100 0.065 0.000 1.123 44 T CB -0.508 68.380 68.868 0.034 0.000 0.865 44 T HN 0.257 nan 8.240 nan 0.000 0.496 45 S N 0.406 116.103 115.700 -0.004 0.000 2.402 45 S HA -0.066 4.404 4.470 0.000 0.000 0.229 45 S C 1.752 176.231 174.600 -0.202 0.000 1.021 45 S CA 0.328 58.434 58.200 -0.156 0.000 0.974 45 S CB -0.822 62.194 63.200 -0.307 0.000 0.800 45 S HN 0.626 nan 8.310 nan 0.000 0.484 46 Y N 2.600 122.869 120.300 -0.052 0.000 2.231 46 Y HA 0.028 4.579 4.550 0.000 0.000 0.294 46 Y C 3.359 179.242 175.900 -0.028 0.000 1.120 46 Y CA 1.370 59.446 58.100 -0.040 0.000 1.141 46 Y CB -0.787 37.654 38.460 -0.031 0.000 1.022 46 Y HN 0.527 nan 8.280 nan 0.000 0.523 47 T N -1.991 112.652 114.554 0.149 0.000 2.937 47 T HA -0.001 4.350 4.350 0.000 0.000 0.260 47 T C 1.048 175.769 174.700 0.036 0.000 1.051 47 T CA 0.696 62.843 62.100 0.077 0.000 1.141 47 T CB -0.048 68.859 68.868 0.064 0.000 0.879 47 T HN 0.157 nan 8.240 nan 0.000 0.459 48 K N 1.219 121.633 120.400 0.022 0.000 2.646 48 K HA 0.656 4.976 4.320 0.000 0.000 0.206 48 K C 0.688 177.279 176.600 -0.016 0.000 1.069 48 K CA 0.073 56.361 56.287 0.003 0.000 1.067 48 K CB 0.763 33.265 32.500 0.003 0.000 0.807 48 K HN 0.364 nan 8.250 nan 0.000 0.482 49 A N 2.220 125.022 122.820 -0.031 0.000 2.748 49 A HA -0.212 4.108 4.320 0.000 0.000 0.297 49 A C -0.117 177.430 177.584 -0.062 0.000 1.508 49 A CA 1.322 53.324 52.037 -0.059 0.000 0.799 49 A CB -1.858 17.114 19.000 -0.046 0.000 1.011 49 A HN 0.570 nan 8.150 nan 0.000 0.500 50 D N -0.124 120.241 120.400 -0.059 0.000 2.365 50 D HA 0.370 5.011 4.640 0.000 0.000 0.237 50 D C 0.948 177.201 176.300 -0.078 0.000 1.190 50 D CA -0.333 53.635 54.000 -0.054 0.000 0.867 50 D CB 0.228 41.007 40.800 -0.034 0.000 1.050 50 D HN 0.248 nan 8.370 nan 0.000 0.491 51 N N 1.698 120.353 118.700 -0.076 0.000 2.412 51 N HA -0.101 4.639 4.740 0.000 0.000 0.184 51 N C 1.534 177.005 175.510 -0.064 0.000 1.101 51 N CA 0.280 53.277 53.050 -0.089 0.000 0.881 51 N CB 0.181 38.620 38.487 -0.079 0.000 0.969 51 N HN 0.481 nan 8.380 nan 0.000 0.459 52 S N 0.267 115.935 115.700 -0.053 0.000 2.419 52 S HA -0.125 4.345 4.470 0.000 0.000 0.235 52 S C 1.987 176.547 174.600 -0.066 0.000 1.019 52 S CA 1.253 59.423 58.200 -0.050 0.000 0.982 52 S CB -0.782 62.387 63.200 -0.051 0.000 0.789 52 S HN 0.209 nan 8.310 nan 0.000 0.490 53 V N -1.753 118.124 119.914 -0.061 0.000 3.623 53 V HA 0.463 4.583 4.120 0.000 0.000 0.271 53 V C 0.559 176.738 176.094 0.141 0.000 1.248 53 V CA -0.116 62.161 62.300 -0.038 0.000 1.156 53 V CB -0.928 30.910 31.823 0.026 0.000 0.870 53 V HN 0.419 nan 8.190 nan 0.000 0.453 54 I N 1.379 121.958 120.570 0.015 0.000 2.304 54 I HA 0.295 4.465 4.170 0.000 0.000 0.291 54 I C -0.151 175.996 176.117 0.049 0.000 1.018 54 I CA -0.361 60.924 61.300 -0.024 0.000 1.260 54 I CB 1.674 39.544 38.000 -0.217 0.000 1.390 54 I HN -0.052 nan 8.210 nan 0.000 0.475 55 V N 7.478 127.455 119.914 0.105 0.000 2.470 55 V HA 0.268 4.389 4.120 0.000 0.000 0.276 55 V C 0.885 177.066 176.094 0.146 0.000 1.040 55 V CA -0.522 61.797 62.300 0.031 0.000 1.008 55 V CB 0.894 32.590 31.823 -0.211 0.000 0.990 55 V HN 0.847 nan 8.190 nan 0.000 0.477 56 A N 4.421 127.302 122.820 0.102 0.000 2.520 56 A HA 0.234 4.554 4.320 0.000 0.000 0.235 56 A C 1.643 179.295 177.584 0.112 0.000 1.065 56 A CA 0.522 52.624 52.037 0.108 0.000 0.764 56 A CB 0.092 19.134 19.000 0.070 0.000 1.002 56 A HN 1.104 nan 8.150 nan 0.000 0.502 57 T N -1.164 113.459 114.554 0.115 0.000 2.867 57 T HA -0.160 4.191 4.350 0.000 0.000 0.268 57 T C 1.349 176.064 174.700 0.025 0.000 1.057 57 T CA 1.605 63.734 62.100 0.048 0.000 1.136 57 T CB -0.311 68.592 68.868 0.059 0.000 0.874 57 T HN 0.737 nan 8.240 nan 0.000 0.466 58 D N 1.376 121.804 120.400 0.047 0.000 2.144 58 D HA -0.110 4.531 4.640 0.000 0.000 0.199 58 D C 1.993 178.331 176.300 0.063 0.000 0.984 58 D CA 1.380 55.410 54.000 0.051 0.000 0.834 58 D CB -0.044 40.789 40.800 0.056 0.000 0.955 58 D HN 0.482 nan 8.370 nan 0.000 0.465 59 S N 0.381 116.129 115.700 0.080 0.000 2.406 59 S HA -0.017 4.453 4.470 0.000 0.000 0.228 59 S C 2.208 176.890 174.600 0.138 0.000 1.020 59 S CA 0.162 58.429 58.200 0.112 0.000 0.965 59 S CB -0.018 63.261 63.200 0.133 0.000 0.798 59 S HN 0.357 nan 8.310 nan 0.000 0.488 60 I N 1.872 122.507 120.570 0.107 0.000 2.286 60 I HA -0.224 3.947 4.170 0.000 0.000 0.248 60 I C 2.569 178.712 176.117 0.043 0.000 1.115 60 I CA 1.227 62.596 61.300 0.115 0.000 1.392 60 I CB -0.394 37.528 38.000 -0.131 0.000 1.065 60 I HN 0.320 nan 8.210 nan 0.000 0.418 61 K N 1.434 121.817 120.400 -0.027 0.000 1.985 61 K HA -0.215 4.105 4.320 0.000 0.000 0.210 61 K C 1.967 178.461 176.600 -0.176 0.000 1.047 61 K CA 1.878 58.083 56.287 -0.138 0.000 0.932 61 K CB -0.070 32.392 32.500 -0.063 0.000 0.716 61 K HN 0.209 nan 8.250 nan 0.000 0.439 62 N N 0.380 119.087 118.700 0.012 0.000 2.091 62 N HA -0.161 4.579 4.740 0.000 0.000 0.193 62 N C 1.765 177.309 175.510 0.058 0.000 1.021 62 N CA 2.003 55.116 53.050 0.105 0.000 0.862 62 N CB -0.942 37.617 38.487 0.121 0.000 1.018 62 N HN 0.300 nan 8.380 nan 0.000 0.429 63 T N 1.857 116.433 114.554 0.035 0.000 2.720 63 T HA -0.053 4.298 4.350 0.000 0.000 0.268 63 T C 2.110 176.775 174.700 -0.058 0.000 1.037 63 T CA 0.857 62.935 62.100 -0.037 0.000 1.144 63 T CB -0.261 68.614 68.868 0.012 0.000 0.864 63 T HN 0.209 nan 8.240 nan 0.000 0.444 64 I N -0.201 120.338 120.570 -0.052 0.000 2.163 64 I HA -0.211 3.959 4.170 0.000 0.000 0.243 64 I C 2.221 178.363 176.117 0.042 0.000 1.085 64 I CA 1.470 62.747 61.300 -0.039 0.000 1.347 64 I CB -0.431 37.480 38.000 -0.148 0.000 1.044 64 I HN 0.210 nan 8.210 nan 0.000 0.408 65 Y N 0.600 120.954 120.300 0.091 0.000 2.145 65 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 65 Y C 2.410 178.340 175.900 0.049 0.000 1.145 65 Y CA 1.123 59.265 58.100 0.069 0.000 1.148 65 Y CB -0.900 37.593 38.460 0.054 0.000 0.981 65 Y HN 0.072 nan 8.280 nan 0.000 0.507 66 I N -0.707 119.966 120.570 0.172 0.000 2.179 66 I HA -0.314 3.856 4.170 0.000 0.000 0.242 66 I C 2.256 178.402 176.117 0.048 0.000 1.088 66 I CA 1.866 63.213 61.300 0.077 0.000 1.357 66 I CB -0.730 37.279 38.000 0.015 0.000 1.051 66 I HN 0.139 nan 8.210 nan 0.000 0.409 67 T N 0.521 115.092 114.554 0.029 0.000 2.746 67 T HA -0.190 4.161 4.350 0.000 0.000 0.267 67 T C 2.050 176.885 174.700 0.225 0.000 1.039 67 T CA 1.467 63.602 62.100 0.059 0.000 1.142 67 T CB -0.433 68.419 68.868 -0.026 0.000 0.866 67 T HN 0.476 nan 8.240 nan 0.000 0.444 68 A N 1.609 124.593 122.820 0.272 0.000 1.933 68 A HA -0.117 4.203 4.320 0.000 0.000 0.218 68 A C 2.190 179.790 177.584 0.026 0.000 1.175 68 A CA 1.896 53.982 52.037 0.080 0.000 0.628 68 A CB -0.471 18.534 19.000 0.007 0.000 0.814 68 A HN 0.323 nan 8.150 nan 0.000 0.444 69 K N 0.448 120.888 120.400 0.067 0.000 2.026 69 K HA -0.123 4.197 4.320 0.000 0.000 0.208 69 K C 1.600 178.216 176.600 0.026 0.000 1.048 69 K CA 2.012 58.324 56.287 0.041 0.000 0.929 69 K CB -0.415 32.116 32.500 0.051 0.000 0.713 69 K HN 0.613 nan 8.250 nan 0.000 0.439 70 Q N 0.273 120.092 119.800 0.032 0.000 2.222 70 Q HA 0.217 4.557 4.340 0.000 0.000 0.206 70 Q C -0.588 175.425 176.000 0.023 0.000 0.877 70 Q CA -0.166 55.649 55.803 0.020 0.000 0.958 70 Q CB 0.373 29.117 28.738 0.011 0.000 1.075 70 Q HN 0.193 nan 8.270 nan 0.000 0.483 71 N N 0.580 119.302 118.700 0.035 0.000 2.591 71 N HA 0.317 5.058 4.740 0.000 0.000 0.263 71 N C -3.038 172.468 175.510 -0.008 0.000 1.308 71 N CA -1.543 51.531 53.050 0.040 0.000 0.837 71 N CB 2.114 40.668 38.487 0.113 0.000 1.548 71 N HN -0.212 nan 8.380 nan 0.000 0.493 72 P HA 0.036 nan 4.420 nan 0.000 0.268 72 P C 0.928 178.129 177.300 -0.165 0.000 1.204 72 P CA -0.221 62.802 63.100 -0.128 0.000 0.768 72 P CB 0.583 32.223 31.700 -0.101 0.000 0.842 73 V N -0.034 119.624 119.914 -0.428 0.000 3.596 73 V HA 0.221 4.341 4.120 0.000 0.000 0.289 73 V C 0.486 176.293 176.094 -0.478 0.000 1.336 73 V CA 0.438 62.339 62.300 -0.665 0.000 1.137 73 V CB -0.367 30.898 31.823 -0.930 0.000 0.966 73 V HN 0.554 nan 8.190 nan 0.000 0.428 74 T N 2.168 116.473 114.554 -0.415 0.000 2.893 74 T HA 0.622 4.972 4.350 0.000 0.000 0.293 74 T C -2.940 171.671 174.700 -0.148 0.000 1.027 74 T CA -1.455 60.457 62.100 -0.313 0.000 0.988 74 T CB 2.249 70.847 68.868 -0.449 0.000 1.043 74 T HN 0.301 nan 8.240 nan 0.000 0.461 75 P HA 0.344 nan 4.420 nan 0.000 0.274 75 P C -2.212 175.031 177.300 -0.095 0.000 1.256 75 P CA -1.387 61.678 63.100 -0.058 0.000 0.795 75 P CB 0.225 31.958 31.700 0.055 0.000 1.038 76 P HA -0.166 nan 4.420 nan 0.000 0.215 76 P C 1.270 178.493 177.300 -0.129 0.000 1.153 76 P CA 1.585 64.637 63.100 -0.080 0.000 0.853 76 P CB -0.067 31.572 31.700 -0.101 0.000 0.788 77 E N -0.668 119.348 120.200 -0.306 0.000 2.130 77 E HA -0.183 4.167 4.350 0.000 0.000 0.196 77 E C 1.891 178.248 176.600 -0.405 0.000 0.998 77 E CA 0.894 56.972 56.400 -0.536 0.000 0.806 77 E CB -1.086 27.793 29.700 -1.368 0.000 0.738 77 E HN 0.161 nan 8.360 nan 0.000 0.459 78 L N -0.503 120.566 121.223 -0.257 0.000 2.049 78 L HA -0.007 4.333 4.340 0.000 0.000 0.203 78 L C 1.968 178.803 176.870 -0.058 0.000 1.074 78 L CA 1.492 56.263 54.840 -0.115 0.000 0.749 78 L CB -0.717 41.329 42.059 -0.022 0.000 0.907 78 L HN 0.126 nan 8.230 nan 0.000 0.439 79 F N 0.781 120.639 119.950 -0.154 0.000 2.120 79 F HA -0.106 4.421 4.527 0.000 0.000 0.300 79 F C 2.150 177.888 175.800 -0.103 0.000 1.095 79 F CA 1.707 59.632 58.000 -0.126 0.000 1.249 79 F CB -0.967 37.950 39.000 -0.138 0.000 0.995 79 F HN 0.162 nan 8.300 nan 0.000 0.480 80 G N -1.143 107.529 108.800 -0.213 0.000 2.402 80 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 80 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 80 G C 1.849 176.610 174.900 -0.232 0.000 1.162 80 G CA 0.913 45.860 45.100 -0.255 0.000 0.777 80 G HN 0.427 nan 8.290 nan 0.000 0.539 81 S N 0.536 116.125 115.700 -0.184 0.000 2.348 81 S HA -0.066 4.405 4.470 0.000 0.000 0.221 81 S C 2.306 176.827 174.600 -0.132 0.000 1.033 81 S CA 1.000 59.122 58.200 -0.131 0.000 1.010 81 S CB -0.268 62.864 63.200 -0.114 0.000 0.891 81 S HN 0.353 nan 8.310 nan 0.000 0.442 82 I N 1.151 121.626 120.570 -0.158 0.000 2.118 82 I HA -0.238 3.932 4.170 0.000 0.000 0.241 82 I C 2.308 178.322 176.117 -0.172 0.000 1.070 82 I CA 1.028 62.241 61.300 -0.144 0.000 1.327 82 I CB -0.389 37.534 38.000 -0.128 0.000 1.034 82 I HN 0.216 nan 8.210 nan 0.000 0.405 83 L N 0.868 121.894 121.223 -0.328 0.000 2.012 83 L HA -0.155 4.185 4.340 0.000 0.000 0.210 83 L C 2.372 179.256 176.870 0.023 0.000 1.073 83 L CA 2.391 57.074 54.840 -0.262 0.000 0.748 83 L CB -1.246 40.513 42.059 -0.499 0.000 0.891 83 L HN 0.264 nan 8.230 nan 0.000 0.431 84 G N -2.197 106.589 108.800 -0.024 0.000 2.433 84 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 84 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 84 G C 1.455 176.404 174.900 0.081 0.000 1.186 84 G CA 1.209 46.337 45.100 0.047 0.000 0.779 84 G HN 0.423 nan 8.290 nan 0.000 0.543 85 T N 0.102 114.662 114.554 0.010 0.000 2.699 85 T HA -0.212 4.138 4.350 0.000 0.000 0.268 85 T C 2.000 176.690 174.700 -0.016 0.000 1.036 85 T CA 1.817 63.913 62.100 -0.006 0.000 1.147 85 T CB -0.447 68.404 68.868 -0.027 0.000 0.862 85 T HN 0.621 nan 8.240 nan 0.000 0.446 86 H N 0.408 119.400 119.070 -0.129 0.000 2.321 86 H HA -0.143 4.413 4.556 0.000 0.000 0.295 86 H C 1.831 176.997 175.328 -0.271 0.000 1.102 86 H CA 1.892 57.789 56.048 -0.250 0.000 1.266 86 H CB -0.557 28.964 29.762 -0.402 0.000 1.363 86 H HN 0.378 nan 8.280 nan 0.000 0.492 87 F N 0.534 120.488 119.950 0.006 0.000 2.134 87 F HA -0.126 4.401 4.527 0.000 0.000 0.299 87 F C 2.611 178.395 175.800 -0.028 0.000 1.097 87 F CA 1.484 59.502 58.000 0.031 0.000 1.264 87 F CB -0.410 38.625 39.000 0.058 0.000 1.001 87 F HN 0.372 nan 8.300 nan 0.000 0.479 88 I N -2.209 118.406 120.570 0.076 0.000 2.546 88 I HA -0.108 4.062 4.170 0.000 0.000 0.255 88 I C 1.789 177.880 176.117 -0.044 0.000 1.163 88 I CA 1.459 62.767 61.300 0.014 0.000 1.457 88 I CB -0.599 37.409 38.000 0.014 0.000 1.092 88 I HN 0.146 nan 8.210 nan 0.000 0.434 89 E N 1.691 121.819 120.200 -0.120 0.000 2.076 89 E HA -0.184 4.166 4.350 0.000 0.000 0.190 89 E C 2.003 178.443 176.600 -0.267 0.000 0.979 89 E CA 0.954 57.256 56.400 -0.163 0.000 0.807 89 E CB 0.065 29.669 29.700 -0.159 0.000 0.761 89 E HN 0.414 nan 8.360 nan 0.000 0.454 90 K N 0.036 120.143 120.400 -0.488 0.000 2.288 90 K HA -0.052 4.268 4.320 0.000 0.000 0.201 90 K C -0.449 175.694 176.600 -0.762 0.000 1.048 90 K CA 0.718 56.572 56.287 -0.722 0.000 0.956 90 K CB 0.182 31.986 32.500 -1.159 0.000 0.746 90 K HN -0.029 nan 8.250 nan 0.000 0.461 91 Y N 0.407 120.640 120.300 -0.112 0.000 2.350 91 Y HA 0.334 4.885 4.550 0.000 0.000 0.338 91 Y C 0.529 176.424 175.900 -0.010 0.000 0.961 91 Y CA -1.279 56.813 58.100 -0.012 0.000 1.100 91 Y CB 1.589 40.033 38.460 -0.026 0.000 1.179 91 Y HN -0.098 nan 8.280 nan 0.000 0.454 92 N N 1.089 119.926 118.700 0.227 0.000 2.188 92 N HA -0.172 4.568 4.740 0.000 0.000 0.184 92 N C 1.510 177.093 175.510 0.121 0.000 1.018 92 N CA 1.387 54.533 53.050 0.160 0.000 0.858 92 N CB -0.086 38.488 38.487 0.146 0.000 0.989 92 N HN 0.788 nan 8.380 nan 0.000 0.426 93 H N -0.652 118.379 119.070 -0.065 0.000 2.548 93 H HA 0.165 4.721 4.556 0.000 0.000 0.265 93 H C 0.213 175.221 175.328 -0.534 0.000 0.969 93 H CA -0.215 55.722 56.048 -0.185 0.000 1.155 93 H CB 0.015 29.772 29.762 -0.007 0.000 1.394 93 H HN -0.027 nan 8.280 nan 0.000 0.570 94 I N 3.028 123.175 120.570 -0.705 0.000 2.342 94 I HA 0.085 4.256 4.170 0.000 0.000 0.291 94 I C 0.625 176.394 176.117 -0.580 0.000 1.010 94 I CA -0.511 60.457 61.300 -0.553 0.000 1.308 94 I CB 0.940 38.776 38.000 -0.273 0.000 1.400 94 I HN 0.323 nan 8.210 nan 0.000 0.488 95 H N 4.350 123.411 119.070 -0.016 0.000 3.360 95 H HA 0.552 5.108 4.556 0.000 0.000 0.262 95 H C 0.053 175.361 175.328 -0.033 0.000 1.149 95 H CA -0.032 56.013 56.048 -0.005 0.000 1.181 95 H CB 1.394 31.163 29.762 0.013 0.000 1.564 95 H HN 0.592 nan 8.280 nan 0.000 0.565 96 A N 0.988 123.809 122.820 0.002 0.000 2.547 96 A HA 0.746 5.066 4.320 0.000 0.000 0.297 96 A C -1.242 176.179 177.584 -0.272 0.000 1.056 96 A CA -0.146 51.813 52.037 -0.131 0.000 0.688 96 A CB 1.579 20.523 19.000 -0.093 0.000 1.282 96 A HN 0.213 nan 8.150 nan 0.000 0.400 97 A N 2.141 124.703 122.820 -0.430 0.000 2.374 97 A HA 0.771 5.091 4.320 0.000 0.000 0.305 97 A C -1.123 176.115 177.584 -0.577 0.000 1.053 97 A CA -0.536 51.265 52.037 -0.394 0.000 0.726 97 A CB 0.881 19.787 19.000 -0.158 0.000 1.229 97 A HN 0.845 nan 8.150 nan 0.000 0.431 98 H N 1.932 120.930 119.070 -0.121 0.000 2.587 98 H HA 0.462 5.018 4.556 0.000 0.000 0.325 98 H C -1.164 174.090 175.328 -0.124 0.000 1.012 98 H CA -0.479 55.509 56.048 -0.101 0.000 1.213 98 H CB 1.620 31.328 29.762 -0.090 0.000 1.431 98 H HN 0.325 nan 8.280 nan 0.000 0.492 99 V N 4.010 123.908 119.914 -0.026 0.000 2.384 99 V HA 0.141 4.261 4.120 0.000 0.000 0.287 99 V C 0.188 176.252 176.094 -0.049 0.000 1.020 99 V CA -0.748 61.513 62.300 -0.065 0.000 0.850 99 V CB 1.521 33.282 31.823 -0.104 0.000 0.987 99 V HN 0.660 nan 8.190 nan 0.000 0.436 100 N N 3.940 122.611 118.700 -0.048 0.000 2.399 100 N HA 0.720 5.460 4.740 0.000 0.000 0.295 100 N C -1.159 174.327 175.510 -0.040 0.000 1.048 100 N CA -0.398 52.624 53.050 -0.047 0.000 0.886 100 N CB 1.325 39.784 38.487 -0.047 0.000 1.185 100 N HN 0.619 nan 8.380 nan 0.000 0.487 101 I N 2.541 123.082 120.570 -0.049 0.000 2.512 101 I HA 0.307 4.477 4.170 0.000 0.000 0.287 101 I C -1.061 175.002 176.117 -0.090 0.000 1.069 101 I CA -0.946 60.330 61.300 -0.040 0.000 1.056 101 I CB 1.942 39.941 38.000 -0.002 0.000 1.229 101 I HN 0.121 nan 8.210 nan 0.000 0.429 102 V N 5.065 124.904 119.914 -0.124 0.000 2.384 102 V HA 0.343 4.463 4.120 0.000 0.000 0.287 102 V C -0.297 175.553 176.094 -0.407 0.000 1.020 102 V CA -0.500 61.663 62.300 -0.229 0.000 0.850 102 V CB 1.656 33.352 31.823 -0.211 0.000 0.987 102 V HN 0.791 nan 8.190 nan 0.000 0.436 103 C N 4.602 123.677 119.300 -0.375 0.000 2.295 103 C HA 0.559 5.019 4.460 0.000 0.000 0.331 103 C C 0.279 175.003 174.990 -0.443 0.000 1.280 103 C CA -0.825 57.971 59.018 -0.370 0.000 1.746 103 C CB -0.441 27.171 27.740 -0.214 0.000 2.328 103 C HN 0.905 nan 8.230 nan 0.000 0.521 104 H N 0.887 119.903 119.070 -0.090 0.000 2.487 104 H HA 0.396 4.952 4.556 0.000 0.000 0.333 104 H C 0.186 175.368 175.328 -0.244 0.000 1.114 104 H CA -0.314 55.623 56.048 -0.184 0.000 1.310 104 H CB 0.630 30.244 29.762 -0.246 0.000 1.462 104 H HN 0.491 nan 8.280 nan 0.000 0.516 105 R N 2.214 122.622 120.500 -0.153 0.000 2.401 105 R HA 0.029 4.369 4.340 0.000 0.000 0.299 105 R C -0.861 175.287 176.300 -0.253 0.000 1.064 105 R CA 0.339 56.353 56.100 -0.142 0.000 1.000 105 R CB 0.454 30.717 30.300 -0.063 0.000 0.973 105 R HN 0.689 nan 8.270 nan 0.000 0.438 106 W N 2.316 123.604 121.300 -0.019 0.000 2.237 106 W HA 0.151 4.811 4.660 0.000 0.000 0.289 106 W C -0.468 176.068 176.519 0.028 0.000 0.988 106 W CA -0.694 56.629 57.345 -0.037 0.000 1.671 106 W CB 1.783 31.102 29.460 -0.234 0.000 1.746 106 W HN 0.409 nan 8.180 nan 0.000 0.380 107 T N 2.776 117.560 114.554 0.383 0.000 2.779 107 T HA 0.104 4.454 4.350 0.000 0.000 0.296 107 T C 0.536 175.488 174.700 0.419 0.000 0.938 107 T CA -0.224 62.068 62.100 0.320 0.000 1.119 107 T CB 0.435 69.431 68.868 0.213 0.000 0.891 107 T HN 0.212 nan 8.240 nan 0.000 0.526 108 R N 3.791 124.546 120.500 0.425 0.000 2.585 108 R HA 0.122 4.462 4.340 0.000 0.000 0.275 108 R C 0.215 176.564 176.300 0.082 0.000 1.018 108 R CA 0.055 56.287 56.100 0.220 0.000 1.072 108 R CB 0.255 30.640 30.300 0.141 0.000 0.953 108 R HN 0.610 nan 8.270 nan 0.000 0.419 109 M N 2.817 122.401 119.600 -0.026 0.000 2.242 109 M HA 0.040 4.520 4.480 0.000 0.000 0.344 109 M C -0.469 175.831 176.300 0.000 0.000 1.140 109 M CA 0.354 55.648 55.300 -0.011 0.000 1.160 109 M CB 0.961 33.513 32.600 -0.080 0.000 1.491 109 M HN 0.452 nan 8.290 nan 0.000 0.459 110 D N 3.649 124.059 120.400 0.016 0.000 2.454 110 D HA 0.293 4.933 4.640 0.000 0.000 0.225 110 D C -0.938 175.369 176.300 0.013 0.000 1.081 110 D CA -0.204 53.806 54.000 0.018 0.000 0.864 110 D CB 0.675 41.489 40.800 0.023 0.000 1.040 110 D HN 0.202 nan 8.370 nan 0.000 0.517 111 I N 2.930 123.512 120.570 0.021 0.000 2.307 111 I HA 0.162 4.332 4.170 0.000 0.000 0.289 111 I C 0.662 176.788 176.117 0.015 0.000 1.021 111 I CA -0.540 60.771 61.300 0.018 0.000 1.224 111 I CB 0.639 38.662 38.000 0.038 0.000 1.376 111 I HN 0.295 nan 8.210 nan 0.000 0.470 112 D N 5.078 125.483 120.400 0.009 0.000 2.981 112 D HA -0.168 4.472 4.640 0.000 0.000 0.203 112 D C 1.190 177.493 176.300 0.005 0.000 1.049 112 D CA 1.507 55.511 54.000 0.006 0.000 1.003 112 D CB -1.048 39.755 40.800 0.005 0.000 1.085 112 D HN 1.017 nan 8.370 nan 0.000 0.432 113 G N -0.364 108.440 108.800 0.007 0.000 2.201 113 G HA2 -0.274 3.686 3.960 0.000 0.000 0.212 113 G HA3 -0.274 3.686 3.960 0.000 0.000 0.212 113 G C 0.052 174.954 174.900 0.003 0.000 0.994 113 G CA 0.346 45.450 45.100 0.007 0.000 0.644 113 G HN 0.434 nan 8.290 nan 0.000 0.508 114 K N 1.097 121.496 120.400 -0.002 0.000 2.221 114 K HA 0.592 4.913 4.320 0.000 0.000 0.258 114 K C -2.965 173.626 176.600 -0.014 0.000 0.944 114 K CA -2.242 54.037 56.287 -0.013 0.000 0.823 114 K CB 2.194 34.675 32.500 -0.030 0.000 1.113 114 K HN -0.044 nan 8.250 nan 0.000 0.431 115 P HA -0.072 nan 4.420 nan 0.000 0.267 115 P C -0.880 176.380 177.300 -0.066 0.000 1.209 115 P CA 0.094 63.182 63.100 -0.021 0.000 0.763 115 P CB 0.332 32.023 31.700 -0.014 0.000 0.816 116 H N 6.745 125.717 119.070 -0.164 0.000 2.683 116 H HA 0.075 4.632 4.556 0.000 0.000 0.339 116 H C -1.260 173.879 175.328 -0.315 0.000 1.081 116 H CA -1.573 54.321 56.048 -0.256 0.000 1.432 116 H CB 0.981 30.561 29.762 -0.303 0.000 1.462 116 H HN 0.309 nan 8.280 nan 0.000 0.557 117 P HA -0.147 nan 4.420 nan 0.000 0.216 117 P C 0.475 177.668 177.300 -0.179 0.000 1.150 117 P CA 1.709 64.607 63.100 -0.337 0.000 0.837 117 P CB 0.196 31.659 31.700 -0.394 0.000 0.786 118 H N -4.558 114.505 119.070 -0.012 0.000 2.904 118 H HA 0.512 5.068 4.556 0.000 0.000 0.242 118 H C -0.632 174.447 175.328 -0.416 0.000 1.193 118 H CA -0.366 55.597 56.048 -0.141 0.000 0.946 118 H CB 0.133 29.912 29.762 0.028 0.000 2.135 118 H HN -0.180 nan 8.280 nan 0.000 0.652 119 S N 1.201 116.512 115.700 -0.649 0.000 2.519 119 S HA 0.587 5.058 4.470 0.000 0.000 0.309 119 S C -1.216 172.893 174.600 -0.819 0.000 1.100 119 S CA -0.492 57.341 58.200 -0.611 0.000 1.059 119 S CB 0.849 63.679 63.200 -0.617 0.000 1.008 119 S HN 0.303 nan 8.310 nan 0.000 0.478 120 F N 2.452 122.377 119.950 -0.042 0.000 2.577 120 F HA 0.669 5.196 4.527 0.000 0.000 0.318 120 F C -0.121 175.786 175.800 0.179 0.000 1.065 120 F CA -0.970 57.065 58.000 0.058 0.000 0.929 120 F CB 1.200 40.231 39.000 0.052 0.000 1.237 120 F HN 0.375 nan 8.300 nan 0.000 0.468 121 I N 1.540 122.406 120.570 0.495 0.000 2.569 121 I HA 0.561 4.731 4.170 0.000 0.000 0.296 121 I C -0.554 175.824 176.117 0.435 0.000 1.028 121 I CA -1.072 60.484 61.300 0.428 0.000 1.082 121 I CB 1.523 39.655 38.000 0.221 0.000 1.264 121 I HN 0.613 nan 8.210 nan 0.000 0.429 122 R N 5.444 126.095 120.500 0.252 0.000 2.419 122 R HA 0.142 4.482 4.340 0.000 0.000 0.305 122 R C 0.179 176.474 176.300 -0.008 0.000 1.242 122 R CA -0.216 55.821 56.100 -0.106 0.000 1.105 122 R CB -0.225 29.871 30.300 -0.339 0.000 1.116 122 R HN 0.650 nan 8.270 nan 0.000 0.523 123 D N 1.509 121.930 120.400 0.036 0.000 2.325 123 D HA 0.032 4.672 4.640 0.000 0.000 0.234 123 D C -0.748 175.568 176.300 0.027 0.000 1.122 123 D CA 0.008 54.038 54.000 0.051 0.000 0.850 123 D CB 0.049 40.899 40.800 0.084 0.000 0.921 123 D HN 0.323 nan 8.370 nan 0.000 0.513 124 S N -0.801 114.895 115.700 -0.007 0.000 2.785 124 S HA 0.024 4.494 4.470 0.000 0.000 0.286 124 S C -0.752 173.833 174.600 -0.025 0.000 0.918 124 S CA -0.581 57.616 58.200 -0.004 0.000 0.866 124 S CB 0.619 63.833 63.200 0.024 0.000 1.087 124 S HN -0.083 nan 8.310 nan 0.000 0.472 125 E N 1.816 122.006 120.200 -0.017 0.000 2.476 125 E HA 0.193 4.543 4.350 0.000 0.000 0.191 125 E C 0.518 177.121 176.600 0.005 0.000 1.064 125 E CA 0.195 56.584 56.400 -0.018 0.000 0.866 125 E CB 0.212 29.900 29.700 -0.021 0.000 0.952 125 E HN 0.585 nan 8.360 nan 0.000 0.492 126 E N 1.107 121.318 120.200 0.019 0.000 2.392 126 E HA 0.019 4.369 4.350 0.000 0.000 0.264 126 E C -0.493 176.133 176.600 0.044 0.000 1.024 126 E CA -0.006 56.420 56.400 0.043 0.000 0.903 126 E CB 0.519 30.264 29.700 0.075 0.000 0.963 126 E HN -0.123 nan 8.360 nan 0.000 0.432 127 K N 3.449 123.875 120.400 0.043 0.000 2.385 127 K HA 0.379 4.699 4.320 0.000 0.000 0.248 127 K C -0.666 175.957 176.600 0.039 0.000 0.955 127 K CA -1.014 55.273 56.287 -0.001 0.000 0.816 127 K CB 2.115 34.582 32.500 -0.055 0.000 1.250 127 K HN 0.516 nan 8.250 nan 0.000 0.434 128 R N 1.888 122.370 120.500 -0.030 0.000 2.360 128 R HA 0.280 4.620 4.340 0.000 0.000 0.318 128 R C -1.172 175.068 176.300 -0.101 0.000 0.950 128 R CA -0.228 55.860 56.100 -0.019 0.000 0.837 128 R CB 0.478 30.657 30.300 -0.203 0.000 1.165 128 R HN 0.692 nan 8.270 nan 0.000 0.458 129 N N 1.871 120.519 118.700 -0.085 0.000 2.457 129 N HA 0.610 5.350 4.740 0.000 0.000 0.290 129 N C -1.414 174.014 175.510 -0.136 0.000 1.232 129 N CA -0.873 52.105 53.050 -0.119 0.000 0.852 129 N CB 2.403 40.821 38.487 -0.115 0.000 1.313 129 N HN 0.361 nan 8.380 nan 0.000 0.522 130 V N -2.761 117.079 119.914 -0.123 0.000 2.891 130 V HA 0.531 4.651 4.120 0.000 0.000 0.304 130 V C -1.502 174.533 176.094 -0.098 0.000 1.171 130 V CA -0.763 61.463 62.300 -0.123 0.000 0.943 130 V CB 1.702 33.452 31.823 -0.123 0.000 1.037 130 V HN 0.749 nan 8.190 nan 0.000 0.427 131 Q N 2.528 122.276 119.800 -0.087 0.000 2.325 131 Q HA 0.780 5.120 4.340 0.000 0.000 0.270 131 Q C -1.857 174.123 176.000 -0.034 0.000 1.020 131 Q CA -0.662 55.108 55.803 -0.056 0.000 0.785 131 Q CB 2.285 30.992 28.738 -0.053 0.000 1.259 131 Q HN 0.877 nan 8.270 nan 0.000 0.452 132 V N 4.449 124.345 119.914 -0.029 0.000 2.407 132 V HA 0.326 4.446 4.120 0.000 0.000 0.291 132 V C -0.867 175.221 176.094 -0.009 0.000 1.018 132 V CA -0.799 61.486 62.300 -0.025 0.000 0.842 132 V CB 1.749 33.531 31.823 -0.068 0.000 0.996 132 V HN 0.771 nan 8.190 nan 0.000 0.426 133 D N 4.080 124.491 120.400 0.018 0.000 2.349 133 D HA 0.357 4.997 4.640 0.000 0.000 0.232 133 D C -0.622 175.647 176.300 -0.051 0.000 1.071 133 D CA -0.159 53.845 54.000 0.007 0.000 0.832 133 D CB 2.714 43.587 40.800 0.122 0.000 1.086 133 D HN 0.255 nan 8.370 nan 0.000 0.504 134 V N 3.460 123.291 119.914 -0.139 0.000 2.277 134 V HA 0.152 4.273 4.120 0.000 0.000 0.269 134 V C 0.220 176.249 176.094 -0.109 0.000 1.036 134 V CA -0.605 61.641 62.300 -0.089 0.000 0.821 134 V CB 1.468 33.251 31.823 -0.068 0.000 1.052 134 V HN 0.257 nan 8.190 nan 0.000 0.462 135 V N 4.168 124.052 119.914 -0.050 0.000 2.435 135 V HA 0.309 4.430 4.120 0.000 0.000 0.290 135 V C 0.487 176.588 176.094 0.013 0.000 1.030 135 V CA -0.769 61.518 62.300 -0.022 0.000 0.881 135 V CB 1.793 33.618 31.823 0.004 0.000 0.983 135 V HN 0.902 nan 8.190 nan 0.000 0.445 136 E N 3.195 123.418 120.200 0.038 0.000 2.585 136 E HA 0.218 4.568 4.350 0.000 0.000 0.252 136 E C 1.343 177.962 176.600 0.033 0.000 0.981 136 E CA 1.108 57.540 56.400 0.053 0.000 0.943 136 E CB 0.168 29.938 29.700 0.115 0.000 0.923 136 E HN 1.049 nan 8.360 nan 0.000 0.486 137 G N 4.415 113.232 108.800 0.027 0.000 2.212 137 G HA2 -0.368 3.592 3.960 0.000 0.000 0.266 137 G HA3 -0.368 3.592 3.960 0.000 0.000 0.266 137 G C 0.954 175.866 174.900 0.020 0.000 0.978 137 G CA 0.797 45.908 45.100 0.020 0.000 0.632 137 G HN 0.606 nan 8.290 nan 0.000 0.537 138 K N -0.045 120.368 120.400 0.022 0.000 2.355 138 K HA 0.493 4.814 4.320 0.000 0.000 0.198 138 K C 1.562 178.180 176.600 0.030 0.000 1.039 138 K CA 1.026 57.326 56.287 0.022 0.000 1.075 138 K CB 0.605 33.117 32.500 0.019 0.000 0.870 138 K HN 1.437 nan 8.250 nan 0.000 0.540 139 G N 1.117 109.939 108.800 0.037 0.000 2.484 139 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 139 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 139 G C -0.871 174.065 174.900 0.061 0.000 1.250 139 G CA -0.637 44.498 45.100 0.057 0.000 0.926 139 G HN 0.065 nan 8.290 nan 0.000 0.581 140 I N 1.514 122.146 120.570 0.103 0.000 2.439 140 I HA 0.315 4.486 4.170 0.000 0.000 0.285 140 I C -1.205 174.986 176.117 0.124 0.000 1.021 140 I CA -0.647 60.722 61.300 0.115 0.000 1.091 140 I CB 1.867 39.961 38.000 0.156 0.000 1.242 140 I HN 0.330 nan 8.210 nan 0.000 0.439 141 D N 7.894 128.338 120.400 0.073 0.000 2.233 141 D HA 0.531 5.171 4.640 0.000 0.000 0.240 141 D C -0.362 175.990 176.300 0.086 0.000 1.074 141 D CA -0.034 54.004 54.000 0.064 0.000 0.838 141 D CB 2.596 43.420 40.800 0.040 0.000 1.124 141 D HN 0.315 nan 8.370 nan 0.000 0.475 142 I N 2.136 122.791 120.570 0.142 0.000 2.436 142 I HA 0.229 4.399 4.170 0.000 0.000 0.289 142 I C -0.003 176.243 176.117 0.215 0.000 1.010 142 I CA -0.674 60.724 61.300 0.163 0.000 1.098 142 I CB 1.747 39.855 38.000 0.180 0.000 1.266 142 I HN -0.111 nan 8.210 nan 0.000 0.434 143 K N 3.718 124.157 120.400 0.065 0.000 2.307 143 K HA 0.571 4.891 4.320 0.000 0.000 0.263 143 K C -0.958 175.544 176.600 -0.163 0.000 0.973 143 K CA -0.238 56.019 56.287 -0.049 0.000 0.846 143 K CB 1.805 34.251 32.500 -0.090 0.000 1.100 143 K HN 0.474 nan 8.250 nan 0.000 0.438 144 S N 0.960 116.417 115.700 -0.404 0.000 2.568 144 S HA 0.724 5.195 4.470 0.000 0.000 0.302 144 S C -1.356 172.496 174.600 -1.246 0.000 1.082 144 S CA -0.742 57.090 58.200 -0.612 0.000 1.009 144 S CB 1.526 64.515 63.200 -0.352 0.000 1.069 144 S HN 0.703 nan 8.310 nan 0.000 0.500 145 S N 0.996 116.179 115.700 -0.861 0.000 2.587 145 S HA 0.705 5.176 4.470 0.000 0.000 0.269 145 S C -1.673 172.827 174.600 -0.165 0.000 1.154 145 S CA -1.070 56.674 58.200 -0.759 0.000 0.824 145 S CB 0.560 63.504 63.200 -0.427 0.000 1.118 145 S HN 0.656 nan 8.310 nan 0.000 0.462 146 L N -0.555 120.698 121.223 0.050 0.000 2.362 146 L HA 1.032 5.372 4.340 0.000 0.000 0.271 146 L C -0.304 176.609 176.870 0.071 0.000 1.002 146 L CA -0.575 54.389 54.840 0.206 0.000 0.818 146 L CB 1.667 43.945 42.059 0.366 0.000 1.298 146 L HN 1.055 nan 8.230 nan 0.000 0.420 147 S N -0.430 115.306 115.700 0.060 0.000 2.618 147 S HA 0.822 5.293 4.470 0.000 0.000 0.277 147 S C 0.431 175.045 174.600 0.023 0.000 1.138 147 S CA -0.268 57.943 58.200 0.018 0.000 0.844 147 S CB 1.200 64.392 63.200 -0.014 0.000 1.127 147 S HN 2.254 nan 8.310 nan 0.000 0.474 148 G N -0.233 108.570 108.800 0.005 0.000 2.160 148 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 148 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 148 G C -0.353 174.549 174.900 0.003 0.000 1.008 148 G CA 0.298 45.399 45.100 0.001 0.000 0.724 148 G HN 1.352 nan 8.290 nan 0.000 0.514 149 L N 1.950 123.172 121.223 -0.001 0.000 2.261 149 L HA 0.727 5.068 4.340 0.000 0.000 0.289 149 L C 0.207 177.041 176.870 -0.061 0.000 1.059 149 L CA -0.178 54.651 54.840 -0.018 0.000 0.816 149 L CB 1.088 43.141 42.059 -0.009 0.000 1.191 149 L HN 0.082 nan 8.230 nan 0.000 0.431 150 T N 5.590 120.106 114.554 -0.064 0.000 2.779 150 T HA 0.681 5.032 4.350 0.000 0.000 0.280 150 T C -0.432 174.193 174.700 -0.125 0.000 0.987 150 T CA -0.393 61.654 62.100 -0.088 0.000 0.966 150 T CB 1.280 70.119 68.868 -0.049 0.000 0.933 150 T HN 0.554 nan 8.240 nan 0.000 0.442 151 V N 1.906 121.692 119.914 -0.212 0.000 3.040 151 V HA 0.922 5.042 4.120 0.000 0.000 0.312 151 V C -1.067 174.917 176.094 -0.183 0.000 1.115 151 V CA -1.202 60.934 62.300 -0.274 0.000 0.998 151 V CB 2.074 33.522 31.823 -0.626 0.000 1.042 151 V HN 0.844 nan 8.190 nan 0.000 0.433 152 L N 2.020 123.229 121.223 -0.022 0.000 2.472 152 L HA 0.760 5.100 4.340 0.000 0.000 0.260 152 L C -1.063 175.914 176.870 0.179 0.000 0.963 152 L CA -0.545 54.331 54.840 0.059 0.000 0.829 152 L CB 2.117 44.124 42.059 -0.086 0.000 1.348 152 L HN 1.056 nan 8.230 nan 0.000 0.408 153 K N 1.515 122.006 120.400 0.151 0.000 2.507 153 K HA 0.408 4.729 4.320 0.000 0.000 0.252 153 K C -0.059 176.492 176.600 -0.082 0.000 0.943 153 K CA -0.208 56.092 56.287 0.022 0.000 0.808 153 K CB 1.884 34.313 32.500 -0.118 0.000 1.142 153 K HN 0.553 nan 8.250 nan 0.000 0.426 154 S N 1.461 117.100 115.700 -0.100 0.000 2.507 154 S HA -0.054 4.416 4.470 0.000 0.000 0.235 154 S C 0.733 175.272 174.600 -0.100 0.000 0.988 154 S CA 0.757 58.872 58.200 -0.141 0.000 0.944 154 S CB -0.215 62.915 63.200 -0.116 0.000 0.762 154 S HN 0.812 nan 8.310 nan 0.000 0.526 155 T N 0.137 114.649 114.554 -0.069 0.000 2.658 155 T HA 0.424 4.774 4.350 0.000 0.000 0.305 155 T C -1.580 173.095 174.700 -0.042 0.000 1.551 155 T CA -0.442 61.641 62.100 -0.029 0.000 0.985 155 T CB 0.355 69.221 68.868 -0.004 0.000 1.731 155 T HN 0.021 nan 8.240 nan 0.000 0.486 156 N N 0.182 118.878 118.700 -0.006 0.000 2.816 156 N HA -0.103 4.637 4.740 0.000 0.000 0.247 156 N C -1.152 174.332 175.510 -0.043 0.000 1.100 156 N CA 1.411 54.450 53.050 -0.020 0.000 0.687 156 N CB -1.332 37.121 38.487 -0.056 0.000 1.003 156 N HN 0.682 nan 8.380 nan 0.000 0.554 157 S N -0.688 115.013 115.700 0.001 0.000 2.533 157 S HA 0.736 5.206 4.470 0.000 0.000 0.271 157 S C -1.340 173.304 174.600 0.075 0.000 1.143 157 S CA -0.562 57.640 58.200 0.005 0.000 0.891 157 S CB 1.238 64.420 63.200 -0.031 0.000 1.105 157 S HN 0.232 nan 8.310 nan 0.000 0.468 158 Q N 1.761 121.617 119.800 0.094 0.000 2.553 158 Q HA 0.732 5.072 4.340 0.000 0.000 0.293 158 Q C -1.867 174.234 176.000 0.169 0.000 1.038 158 Q CA -0.785 55.099 55.803 0.135 0.000 0.777 158 Q CB 1.873 30.724 28.738 0.189 0.000 1.487 158 Q HN 0.509 nan 8.270 nan 0.000 0.426 159 F N 2.383 122.295 119.950 -0.063 0.000 2.787 159 F HA 0.656 5.183 4.527 0.000 0.000 0.340 159 F C -2.088 173.741 175.800 0.048 0.000 1.232 159 F CA -0.544 57.411 58.000 -0.073 0.000 1.051 159 F CB 1.183 40.163 39.000 -0.034 0.000 1.330 159 F HN 0.656 nan 8.300 nan 0.000 0.522 160 W N 3.529 124.581 121.300 -0.412 0.000 3.153 160 W HA 0.534 5.194 4.660 0.000 0.000 0.316 160 W C 0.128 176.352 176.519 -0.493 0.000 1.255 160 W CA -1.351 55.642 57.345 -0.587 0.000 1.192 160 W CB 1.005 29.936 29.460 -0.883 0.000 1.400 160 W HN 1.275 nan 8.180 nan 0.000 0.568 161 G N 1.317 109.903 108.800 -0.357 0.000 2.132 161 G HA2 -0.185 3.775 3.960 0.000 0.000 0.228 161 G HA3 -0.185 3.775 3.960 0.000 0.000 0.228 161 G C -0.590 174.066 174.900 -0.407 0.000 1.000 161 G CA 0.155 45.092 45.100 -0.271 0.000 0.693 161 G HN 1.016 nan 8.290 nan 0.000 0.515 162 F N -0.847 118.909 119.950 -0.324 0.000 2.378 162 F HA 0.773 5.300 4.527 0.000 0.000 0.325 162 F C 0.801 176.536 175.800 -0.108 0.000 1.097 162 F CA -2.150 55.702 58.000 -0.248 0.000 1.079 162 F CB 0.799 39.577 39.000 -0.369 0.000 1.240 162 F HN 0.084 nan 8.300 nan 0.000 0.519 163 L N 3.154 124.463 121.223 0.143 0.000 2.578 163 L HA 0.127 4.467 4.340 0.000 0.000 0.279 163 L C -0.319 176.640 176.870 0.148 0.000 1.227 163 L CA 0.393 55.294 54.840 0.101 0.000 0.900 163 L CB 0.133 42.257 42.059 0.109 0.000 1.144 163 L HN 0.757 nan 8.230 nan 0.000 0.496 164 R N 4.071 124.612 120.500 0.068 0.000 2.439 164 R HA 0.398 4.738 4.340 0.000 0.000 0.310 164 R C -1.214 175.131 176.300 0.075 0.000 0.955 164 R CA -0.777 55.375 56.100 0.086 0.000 0.853 164 R CB 1.608 31.918 30.300 0.017 0.000 1.171 164 R HN 0.701 nan 8.270 nan 0.000 0.449 165 D N 0.432 120.893 120.400 0.102 0.000 2.989 165 D HA -0.018 4.622 4.640 0.000 0.000 0.284 165 D C 0.681 176.997 176.300 0.026 0.000 1.212 165 D CA -0.663 53.383 54.000 0.076 0.000 1.055 165 D CB 0.047 40.923 40.800 0.127 0.000 1.351 165 D HN 0.364 nan 8.370 nan 0.000 0.611 166 E N -0.475 119.681 120.200 -0.073 0.000 2.418 166 E HA -0.152 4.198 4.350 0.000 0.000 0.197 166 E C 0.642 177.040 176.600 -0.337 0.000 1.026 166 E CA 0.904 57.163 56.400 -0.234 0.000 0.862 166 E CB -0.493 29.011 29.700 -0.327 0.000 0.799 166 E HN 0.562 nan 8.360 nan 0.000 0.518 167 Y N 1.382 121.700 120.300 0.031 0.000 2.466 167 Y HA 0.200 4.750 4.550 0.000 0.000 0.272 167 Y C 0.655 176.578 175.900 0.039 0.000 1.169 167 Y CA 0.224 58.342 58.100 0.030 0.000 1.285 167 Y CB 0.550 39.027 38.460 0.029 0.000 1.078 167 Y HN -0.166 nan 8.280 nan 0.000 0.523 168 T N 0.267 114.912 114.554 0.151 0.000 2.771 168 T HA 0.235 4.585 4.350 0.000 0.000 0.291 168 T C 1.103 175.863 174.700 0.100 0.000 0.954 168 T CA 0.186 62.372 62.100 0.142 0.000 1.045 168 T CB 1.135 70.106 68.868 0.171 0.000 0.917 168 T HN 0.391 nan 8.240 nan 0.000 0.484 169 T N 0.444 115.052 114.554 0.091 0.000 2.969 169 T HA 0.205 4.555 4.350 0.000 0.000 0.258 169 T C 0.550 175.291 174.700 0.070 0.000 0.962 169 T CA -0.483 61.654 62.100 0.062 0.000 0.903 169 T CB -0.008 68.879 68.868 0.032 0.000 1.177 169 T HN 0.293 nan 8.240 nan 0.000 0.511 170 L N 2.956 124.232 121.223 0.089 0.000 2.578 170 L HA 0.326 4.666 4.340 0.000 0.000 0.279 170 L C 0.119 177.109 176.870 0.200 0.000 1.227 170 L CA 0.259 55.153 54.840 0.091 0.000 0.900 170 L CB -0.087 41.977 42.059 0.009 0.000 1.144 170 L HN 0.177 nan 8.230 nan 0.000 0.496 171 K N 4.392 124.885 120.400 0.156 0.000 2.143 171 K HA 0.264 4.584 4.320 0.000 0.000 0.272 171 K C -0.254 176.498 176.600 0.253 0.000 1.001 171 K CA -0.632 55.766 56.287 0.186 0.000 0.915 171 K CB 0.845 33.419 32.500 0.124 0.000 1.047 171 K HN 0.629 nan 8.250 nan 0.000 0.458 172 E N 0.913 121.244 120.200 0.217 0.000 2.418 172 E HA 0.004 4.355 4.350 0.000 0.000 0.261 172 E C -0.271 176.322 176.600 -0.012 0.000 1.070 172 E CA 0.438 56.888 56.400 0.083 0.000 0.931 172 E CB 1.048 30.685 29.700 -0.105 0.000 0.954 172 E HN 0.313 nan 8.360 nan 0.000 0.439 173 T N 1.376 115.797 114.554 -0.221 0.000 2.933 173 T HA 0.256 4.607 4.350 0.000 0.000 0.305 173 T C -0.794 173.736 174.700 -0.284 0.000 1.092 173 T CA -0.640 61.418 62.100 -0.070 0.000 1.008 173 T CB 0.608 69.559 68.868 0.138 0.000 1.102 173 T HN 0.535 nan 8.240 nan 0.000 0.469 174 W N 1.940 123.351 121.300 0.186 0.000 3.005 174 W HA 0.311 4.971 4.660 0.000 0.000 0.374 174 W C 0.007 176.614 176.519 0.146 0.000 1.076 174 W CA -0.291 57.152 57.345 0.162 0.000 1.794 174 W CB 0.572 30.048 29.460 0.026 0.000 1.113 174 W HN 0.582 nan 8.180 nan 0.000 0.584 175 D N 0.697 121.256 120.400 0.265 0.000 2.548 175 D HA 0.190 4.830 4.640 0.000 0.000 0.214 175 D C -0.691 175.715 176.300 0.178 0.000 1.345 175 D CA -0.097 54.020 54.000 0.196 0.000 0.945 175 D CB 0.994 41.905 40.800 0.186 0.000 1.499 175 D HN 0.017 nan 8.370 nan 0.000 0.579 176 R N 1.996 122.576 120.500 0.135 0.000 2.799 176 R HA 0.709 5.049 4.340 0.000 0.000 0.270 176 R C -0.910 175.419 176.300 0.048 0.000 1.010 176 R CA -0.919 55.262 56.100 0.135 0.000 0.916 176 R CB 0.930 31.326 30.300 0.161 0.000 1.228 176 R HN 0.164 nan 8.270 nan 0.000 0.469 177 I N 1.751 122.324 120.570 0.006 0.000 2.428 177 I HA 0.251 4.421 4.170 0.000 0.000 0.289 177 I C -0.555 175.544 176.117 -0.030 0.000 1.019 177 I CA -0.807 60.425 61.300 -0.113 0.000 1.351 177 I CB 1.438 39.241 38.000 -0.328 0.000 1.412 177 I HN 0.470 nan 8.210 nan 0.000 0.513 178 L N 6.536 127.743 121.223 -0.026 0.000 2.342 178 L HA 0.519 4.860 4.340 0.000 0.000 0.276 178 L C -0.509 176.448 176.870 0.145 0.000 0.997 178 L CA 0.307 55.186 54.840 0.065 0.000 0.838 178 L CB 1.463 43.559 42.059 0.061 0.000 1.224 178 L HN 0.581 nan 8.230 nan 0.000 0.416 179 S N 3.200 118.950 115.700 0.084 0.000 2.542 179 S HA 0.887 5.357 4.470 0.000 0.000 0.293 179 S C -0.807 173.793 174.600 0.000 0.000 1.089 179 S CA -0.202 58.024 58.200 0.044 0.000 0.961 179 S CB 1.716 64.943 63.200 0.044 0.000 1.062 179 S HN 0.823 nan 8.310 nan 0.000 0.483 180 T N 2.185 116.692 114.554 -0.078 0.000 2.893 180 T HA 0.360 4.711 4.350 0.000 0.000 0.337 180 T C -2.372 172.255 174.700 -0.121 0.000 1.587 180 T CA -0.638 61.406 62.100 -0.093 0.000 1.066 180 T CB 1.199 70.019 68.868 -0.080 0.000 1.414 180 T HN 0.594 nan 8.240 nan 0.000 0.488 181 D N 1.778 122.129 120.400 -0.082 0.000 2.210 181 D HA 0.520 5.160 4.640 0.000 0.000 0.249 181 D C -0.233 176.036 176.300 -0.051 0.000 1.078 181 D CA -0.052 53.908 54.000 -0.068 0.000 0.875 181 D CB 1.749 42.523 40.800 -0.045 0.000 1.175 181 D HN 0.308 nan 8.370 nan 0.000 0.440 182 V N 2.406 122.295 119.914 -0.041 0.000 2.398 182 V HA 0.240 4.360 4.120 0.000 0.000 0.286 182 V C -0.067 176.042 176.094 0.025 0.000 1.026 182 V CA -0.582 61.728 62.300 0.017 0.000 0.868 182 V CB 1.838 33.683 31.823 0.037 0.000 0.982 182 V HN 0.424 nan 8.190 nan 0.000 0.443 183 D N 3.841 124.260 120.400 0.033 0.000 2.462 183 D HA 0.616 5.257 4.640 0.000 0.000 0.245 183 D C -0.587 175.652 176.300 -0.102 0.000 1.122 183 D CA -0.078 53.910 54.000 -0.021 0.000 0.864 183 D CB 1.923 42.709 40.800 -0.023 0.000 1.098 183 D HN 0.694 nan 8.370 nan 0.000 0.541 184 A N 2.797 125.514 122.820 -0.173 0.000 2.304 184 A HA 0.643 4.963 4.320 0.000 0.000 0.314 184 A C -0.261 177.198 177.584 -0.209 0.000 1.187 184 A CA -0.504 51.293 52.037 -0.401 0.000 0.810 184 A CB 1.168 19.805 19.000 -0.605 0.000 1.183 184 A HN 0.333 nan 8.150 nan 0.000 0.487 185 T N 2.858 117.267 114.554 -0.243 0.000 2.812 185 T HA 0.566 4.916 4.350 0.000 0.000 0.282 185 T C -0.860 173.773 174.700 -0.112 0.000 0.990 185 T CA -0.052 61.868 62.100 -0.300 0.000 0.960 185 T CB 0.426 69.145 68.868 -0.247 0.000 0.948 185 T HN 0.717 nan 8.240 nan 0.000 0.438 186 W N 2.369 123.569 121.300 -0.167 0.000 2.532 186 W HA 0.717 5.377 4.660 0.000 0.000 0.321 186 W C -0.371 176.005 176.519 -0.239 0.000 1.037 186 W CA -1.238 55.969 57.345 -0.230 0.000 1.220 186 W CB 0.736 30.013 29.460 -0.305 0.000 1.361 186 W HN 0.517 nan 8.180 nan 0.000 0.468 187 Q N 2.983 122.724 119.800 -0.097 0.000 2.274 187 Q HA 0.337 4.677 4.340 0.000 0.000 0.256 187 Q C -1.017 174.925 176.000 -0.097 0.000 0.927 187 Q CA -0.464 55.289 55.803 -0.082 0.000 0.939 187 Q CB 0.954 29.669 28.738 -0.038 0.000 1.201 187 Q HN 0.635 nan 8.270 nan 0.000 0.426 188 W N 3.272 124.600 121.300 0.047 0.000 2.215 188 W HA 0.262 4.922 4.660 0.000 0.000 0.342 188 W C 0.368 176.772 176.519 -0.191 0.000 1.237 188 W CA -0.474 56.870 57.345 -0.001 0.000 1.283 188 W CB 0.534 30.056 29.460 0.103 0.000 1.131 188 W HN 0.470 nan 8.180 nan 0.000 0.606 189 K N 3.138 123.523 120.400 -0.024 0.000 2.414 189 K HA -0.070 4.251 4.320 0.000 0.000 0.272 189 K C 0.426 176.747 176.600 -0.465 0.000 0.993 189 K CA -0.403 55.772 56.287 -0.186 0.000 0.964 189 K CB 0.377 32.794 32.500 -0.139 0.000 0.925 189 K HN 0.624 nan 8.250 nan 0.000 0.487 190 N N 2.744 121.277 118.700 -0.279 0.000 2.412 190 N HA -0.055 4.686 4.740 0.000 0.000 0.254 190 N C -1.153 174.147 175.510 -0.350 0.000 1.232 190 N CA 0.268 53.166 53.050 -0.253 0.000 0.880 190 N CB 0.189 38.627 38.487 -0.083 0.000 1.076 190 N HN 0.267 nan 8.380 nan 0.000 0.458 191 F N 0.419 120.414 119.950 0.074 0.000 2.432 191 F HA 0.200 4.727 4.527 0.000 0.000 0.329 191 F C 1.800 177.631 175.800 0.051 0.000 1.076 191 F CA -0.826 57.216 58.000 0.070 0.000 1.018 191 F CB 1.584 40.628 39.000 0.073 0.000 1.201 191 F HN 0.534 nan 8.300 nan 0.000 0.489 192 S N -0.225 115.624 115.700 0.248 0.000 2.461 192 S HA 0.478 4.948 4.470 0.000 0.000 0.228 192 S C 0.751 175.418 174.600 0.112 0.000 1.005 192 S CA 0.492 58.774 58.200 0.137 0.000 0.942 192 S CB -0.310 62.954 63.200 0.107 0.000 0.776 192 S HN 1.082 nan 8.310 nan 0.000 0.514 193 G N -0.224 108.654 108.800 0.131 0.000 2.317 193 G HA2 0.336 4.296 3.960 0.000 0.000 0.293 193 G HA3 0.336 4.296 3.960 0.000 0.000 0.293 193 G C -0.066 174.858 174.900 0.040 0.000 1.287 193 G CA -0.336 44.808 45.100 0.073 0.000 0.850 193 G HN 0.113 nan 8.290 nan 0.000 0.515 194 L N -0.338 120.887 121.223 0.003 0.000 2.051 194 L HA -0.194 4.146 4.340 0.000 0.000 0.214 194 L C 2.987 179.828 176.870 -0.048 0.000 1.076 194 L CA 2.565 57.387 54.840 -0.030 0.000 0.758 194 L CB -0.149 41.891 42.059 -0.032 0.000 0.890 194 L HN 0.752 nan 8.230 nan 0.000 0.433 195 Q N -0.224 119.556 119.800 -0.033 0.000 2.079 195 Q HA -0.247 4.094 4.340 0.000 0.000 0.200 195 Q C 2.017 177.975 176.000 -0.069 0.000 0.974 195 Q CA 1.710 57.485 55.803 -0.047 0.000 0.840 195 Q CB -0.006 28.715 28.738 -0.029 0.000 0.898 195 Q HN 0.396 nan 8.270 nan 0.000 0.430 196 E N -1.168 119.013 120.200 -0.032 0.000 2.150 196 E HA -0.141 4.209 4.350 0.000 0.000 0.193 196 E C 1.701 178.199 176.600 -0.169 0.000 0.985 196 E CA 1.008 57.398 56.400 -0.015 0.000 0.814 196 E CB 0.211 30.011 29.700 0.167 0.000 0.752 196 E HN 0.219 nan 8.360 nan 0.000 0.466 197 V N 1.225 120.974 119.914 -0.275 0.000 2.270 197 V HA -0.256 3.864 4.120 0.000 0.000 0.245 197 V C 2.393 178.357 176.094 -0.216 0.000 1.043 197 V CA 1.809 63.859 62.300 -0.416 0.000 1.014 197 V CB -0.496 31.175 31.823 -0.254 0.000 0.645 197 V HN 0.264 nan 8.190 nan 0.000 0.447 198 R N 0.827 121.240 120.500 -0.145 0.000 2.117 198 R HA -0.181 4.159 4.340 0.000 0.000 0.243 198 R C 2.575 178.776 176.300 -0.165 0.000 1.143 198 R CA 1.842 57.875 56.100 -0.112 0.000 0.968 198 R CB -0.836 29.410 30.300 -0.090 0.000 0.863 198 R HN 0.706 nan 8.270 nan 0.000 0.444 199 S N -0.113 115.446 115.700 -0.235 0.000 2.399 199 S HA -0.158 4.312 4.470 0.000 0.000 0.231 199 S C 1.379 175.695 174.600 -0.473 0.000 1.022 199 S CA 1.166 59.161 58.200 -0.341 0.000 0.983 199 S CB -0.279 62.680 63.200 -0.401 0.000 0.803 199 S HN 0.497 nan 8.310 nan 0.000 0.480 200 H N -0.224 118.650 119.070 -0.328 0.000 2.551 200 H HA 0.407 4.963 4.556 0.000 0.000 0.271 200 H C 1.761 176.681 175.328 -0.680 0.000 0.984 200 H CA 0.304 56.058 56.048 -0.489 0.000 1.164 200 H CB 0.202 29.576 29.762 -0.646 0.000 1.437 200 H HN 0.160 nan 8.280 nan 0.000 0.550 201 V N 1.799 121.516 119.914 -0.328 0.000 2.257 201 V HA -0.311 3.809 4.120 0.000 0.000 0.257 201 V C -0.480 175.508 176.094 -0.177 0.000 1.077 201 V CA 2.438 64.638 62.300 -0.167 0.000 1.063 201 V CB -0.994 30.812 31.823 -0.027 0.000 0.664 201 V HN 0.440 nan 8.190 nan 0.000 0.450 202 P HA -0.154 nan 4.420 nan 0.000 0.218 202 P C 1.477 178.759 177.300 -0.031 0.000 1.148 202 P CA 1.342 64.413 63.100 -0.048 0.000 0.822 202 P CB -0.124 31.554 31.700 -0.038 0.000 0.784 203 K N -1.731 118.573 120.400 -0.160 0.000 2.211 203 K HA -0.070 4.251 4.320 0.000 0.000 0.203 203 K C 1.829 178.537 176.600 0.180 0.000 1.050 203 K CA 1.112 57.382 56.287 -0.028 0.000 0.945 203 K CB -0.687 31.781 32.500 -0.053 0.000 0.732 203 K HN 0.182 nan 8.250 nan 0.000 0.451 204 F N 2.615 122.683 119.950 0.196 0.000 2.026 204 F HA -0.185 4.342 4.527 0.000 0.000 0.296 204 F C 2.110 178.137 175.800 0.378 0.000 1.133 204 F CA 1.283 59.464 58.000 0.302 0.000 1.188 204 F CB -1.096 37.960 39.000 0.093 0.000 0.968 204 F HN 0.006 nan 8.300 nan 0.000 0.476 205 D N -0.003 120.664 120.400 0.445 0.000 2.149 205 D HA -0.128 4.512 4.640 0.000 0.000 0.198 205 D C 2.278 178.836 176.300 0.429 0.000 0.990 205 D CA 1.416 55.653 54.000 0.395 0.000 0.839 205 D CB -0.657 40.293 40.800 0.250 0.000 0.948 205 D HN 0.232 nan 8.370 nan 0.000 0.460 206 A N 0.092 123.096 122.820 0.305 0.000 1.898 206 A HA -0.145 4.176 4.320 0.000 0.000 0.216 206 A C 2.343 180.024 177.584 0.161 0.000 1.181 206 A CA 1.966 54.126 52.037 0.204 0.000 0.620 206 A CB -0.804 18.282 19.000 0.143 0.000 0.819 206 A HN 0.220 nan 8.150 nan 0.000 0.442 207 T N -1.670 113.022 114.554 0.231 0.000 2.821 207 T HA -0.160 4.190 4.350 0.000 0.000 0.267 207 T C 1.475 176.092 174.700 -0.139 0.000 1.046 207 T CA 1.336 63.456 62.100 0.034 0.000 1.139 207 T CB -0.328 68.642 68.868 0.170 0.000 0.871 207 T HN 0.756 nan 8.240 nan 0.000 0.454 208 W N 2.405 123.744 121.300 0.064 0.000 2.355 208 W HA -0.070 4.590 4.660 0.000 0.000 0.309 208 W C 2.512 179.019 176.519 -0.021 0.000 1.206 208 W CA 1.192 58.603 57.345 0.111 0.000 1.284 208 W CB -0.653 29.010 29.460 0.339 0.000 1.145 208 W HN 0.206 nan 8.180 nan 0.000 0.502 209 A N -0.200 122.534 122.820 -0.144 0.000 1.972 209 A HA -0.166 4.155 4.320 0.000 0.000 0.219 209 A C 1.904 179.261 177.584 -0.380 0.000 1.169 209 A CA 2.347 54.135 52.037 -0.415 0.000 0.635 209 A CB -1.275 17.735 19.000 0.017 0.000 0.810 209 A HN 0.365 nan 8.150 nan 0.000 0.446 210 T N -0.003 114.380 114.554 -0.286 0.000 2.698 210 T HA 0.066 4.416 4.350 0.000 0.000 0.260 210 T C 2.333 176.821 174.700 -0.353 0.000 1.044 210 T CA 1.499 63.440 62.100 -0.264 0.000 1.149 210 T CB -0.555 68.180 68.868 -0.222 0.000 0.864 210 T HN 0.604 nan 8.240 nan 0.000 0.419 211 A N 1.787 124.287 122.820 -0.535 0.000 1.915 211 A HA -0.258 4.062 4.320 0.000 0.000 0.220 211 A C 2.282 179.643 177.584 -0.371 0.000 1.198 211 A CA 2.270 53.956 52.037 -0.585 0.000 0.647 211 A CB -0.670 17.612 19.000 -1.196 0.000 0.825 211 A HN 0.421 nan 8.150 nan 0.000 0.456 212 R N -0.615 119.595 120.500 -0.482 0.000 2.066 212 R HA -0.146 4.195 4.340 0.000 0.000 0.232 212 R C 2.372 178.532 176.300 -0.234 0.000 1.131 212 R CA 1.601 57.474 56.100 -0.379 0.000 0.955 212 R CB -0.316 29.588 30.300 -0.660 0.000 0.851 212 R HN 0.774 nan 8.270 nan 0.000 0.432 213 E N 0.036 120.088 120.200 -0.246 0.000 2.077 213 E HA -0.159 4.192 4.350 0.000 0.000 0.193 213 E C 1.828 178.371 176.600 -0.096 0.000 0.989 213 E CA 1.498 57.810 56.400 -0.146 0.000 0.800 213 E CB 0.078 29.694 29.700 -0.140 0.000 0.746 213 E HN 0.200 nan 8.360 nan 0.000 0.452 214 V N 1.100 120.947 119.914 -0.112 0.000 2.295 214 V HA -0.267 3.853 4.120 0.000 0.000 0.246 214 V C 2.445 178.522 176.094 -0.027 0.000 1.049 214 V CA 2.237 64.494 62.300 -0.072 0.000 1.024 214 V CB -0.841 30.929 31.823 -0.089 0.000 0.648 214 V HN 0.396 nan 8.190 nan 0.000 0.447 215 T N 0.310 114.859 114.554 -0.008 0.000 2.674 215 T HA -0.152 4.198 4.350 0.000 0.000 0.265 215 T C 1.901 176.635 174.700 0.057 0.000 1.039 215 T CA 1.426 63.558 62.100 0.054 0.000 1.150 215 T CB -0.347 68.584 68.868 0.104 0.000 0.864 215 T HN 0.120 nan 8.240 nan 0.000 0.427 216 L N 1.407 122.641 121.223 0.019 0.000 1.990 216 L HA -0.078 4.262 4.340 0.000 0.000 0.213 216 L C 2.457 179.379 176.870 0.088 0.000 1.072 216 L CA 1.833 56.699 54.840 0.045 0.000 0.755 216 L CB -1.055 41.004 42.059 -0.001 0.000 0.889 216 L HN 0.268 nan 8.230 nan 0.000 0.432 217 K N -1.392 119.029 120.400 0.035 0.000 2.057 217 K HA -0.158 4.162 4.320 0.000 0.000 0.207 217 K C 1.883 178.500 176.600 0.028 0.000 1.049 217 K CA 1.928 58.230 56.287 0.023 0.000 0.931 217 K CB -0.104 32.392 32.500 -0.006 0.000 0.714 217 K HN 0.267 nan 8.250 nan 0.000 0.440 218 T N 0.527 115.099 114.554 0.029 0.000 2.857 218 T HA -0.094 4.256 4.350 0.000 0.000 0.266 218 T C 1.317 176.032 174.700 0.025 0.000 1.048 218 T CA 1.135 63.241 62.100 0.009 0.000 1.139 218 T CB -0.345 68.516 68.868 -0.012 0.000 0.874 218 T HN 0.291 nan 8.240 nan 0.000 0.455 219 F N 2.486 122.405 119.950 -0.051 0.000 2.075 219 F HA -0.027 4.500 4.527 0.000 0.000 0.297 219 F C 2.479 178.257 175.800 -0.036 0.000 1.113 219 F CA 1.190 59.162 58.000 -0.047 0.000 1.218 219 F CB -0.771 38.205 39.000 -0.040 0.000 0.984 219 F HN 0.136 nan 8.300 nan 0.000 0.472 220 A N -0.221 122.608 122.820 0.016 0.000 1.908 220 A HA -0.208 4.112 4.320 0.000 0.000 0.218 220 A C 2.134 179.650 177.584 -0.114 0.000 1.181 220 A CA 2.074 54.076 52.037 -0.057 0.000 0.627 220 A CB -0.827 18.205 19.000 0.054 0.000 0.818 220 A HN 0.603 nan 8.150 nan 0.000 0.445 221 E N -0.641 119.513 120.200 -0.076 0.000 2.190 221 E HA -0.031 4.319 4.350 0.000 0.000 0.191 221 E C -0.127 176.426 176.600 -0.078 0.000 0.978 221 E CA -0.001 56.361 56.400 -0.063 0.000 0.839 221 E CB 0.057 29.737 29.700 -0.033 0.000 0.787 221 E HN 0.458 nan 8.360 nan 0.000 0.473 222 D N 1.314 121.653 120.400 -0.101 0.000 2.417 222 D HA -0.034 4.606 4.640 0.000 0.000 0.250 222 D C -0.538 175.694 176.300 -0.114 0.000 1.166 222 D CA 0.264 54.208 54.000 -0.093 0.000 0.881 222 D CB 0.369 41.116 40.800 -0.089 0.000 1.164 222 D HN -0.082 nan 8.370 nan 0.000 0.467 223 N N 2.655 121.320 118.700 -0.060 0.000 2.936 223 N HA 0.103 4.843 4.740 0.000 0.000 0.243 223 N C -1.336 174.172 175.510 -0.004 0.000 1.149 223 N CA -0.355 52.673 53.050 -0.037 0.000 0.914 223 N CB 0.367 38.854 38.487 -0.001 0.000 1.179 223 N HN 0.250 nan 8.380 nan 0.000 0.502 224 S N 1.348 117.033 115.700 -0.025 0.000 2.704 224 S HA 0.781 5.251 4.470 0.000 0.000 0.305 224 S C 0.375 174.976 174.600 0.002 0.000 1.107 224 S CA -0.437 57.758 58.200 -0.008 0.000 0.993 224 S CB 1.555 64.737 63.200 -0.030 0.000 1.110 224 S HN 0.366 nan 8.310 nan 0.000 0.534 225 A N 1.192 123.997 122.820 -0.025 0.000 2.535 225 A HA 0.590 4.910 4.320 0.000 0.000 0.273 225 A C 0.325 177.891 177.584 -0.030 0.000 1.267 225 A CA -0.315 51.685 52.037 -0.062 0.000 0.940 225 A CB -0.132 18.696 19.000 -0.287 0.000 1.101 225 A HN 0.578 nan 8.150 nan 0.000 0.521 226 S N -0.454 115.227 115.700 -0.032 0.000 2.789 226 S HA 0.328 4.798 4.470 0.000 0.000 0.286 226 S C 0.990 175.569 174.600 -0.035 0.000 1.153 226 S CA -0.441 57.745 58.200 -0.023 0.000 1.084 226 S CB 1.361 64.538 63.200 -0.039 0.000 1.036 226 S HN 0.121 nan 8.310 nan 0.000 0.484 227 V N 4.636 124.518 119.914 -0.053 0.000 2.490 227 V HA -0.193 3.928 4.120 0.000 0.000 0.250 227 V C 2.304 178.381 176.094 -0.027 0.000 1.061 227 V CA 1.799 64.076 62.300 -0.039 0.000 1.064 227 V CB -0.553 31.240 31.823 -0.050 0.000 0.670 227 V HN 0.691 nan 8.190 nan 0.000 0.461 228 Q N 0.345 120.130 119.800 -0.025 0.000 2.030 228 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 228 Q C 2.410 178.415 176.000 0.009 0.000 0.986 228 Q CA 2.212 58.011 55.803 -0.006 0.000 0.843 228 Q CB -0.737 27.994 28.738 -0.011 0.000 0.904 228 Q HN 0.647 nan 8.270 nan 0.000 0.420 229 A N -0.103 122.712 122.820 -0.009 0.000 1.908 229 A HA -0.234 4.086 4.320 0.000 0.000 0.218 229 A C 2.261 179.864 177.584 0.032 0.000 1.181 229 A CA 2.088 54.128 52.037 0.004 0.000 0.627 229 A CB -1.089 17.897 19.000 -0.023 0.000 0.818 229 A HN 0.431 nan 8.150 nan 0.000 0.445 230 T N 0.555 115.104 114.554 -0.008 0.000 2.708 230 T HA -0.171 4.179 4.350 0.000 0.000 0.266 230 T C 1.959 176.609 174.700 -0.082 0.000 1.037 230 T CA 1.865 63.946 62.100 -0.032 0.000 1.146 230 T CB -0.414 68.432 68.868 -0.035 0.000 0.865 230 T HN 0.511 nan 8.240 nan 0.000 0.435 231 M N -0.095 119.437 119.600 -0.113 0.000 2.149 231 M HA -0.119 4.361 4.480 0.000 0.000 0.261 231 M C 2.223 178.395 176.300 -0.212 0.000 1.064 231 M CA 1.812 56.940 55.300 -0.288 0.000 1.102 231 M CB -0.690 31.804 32.600 -0.177 0.000 1.369 231 M HN 0.226 nan 8.290 nan 0.000 0.408 232 Y N 1.669 121.885 120.300 -0.141 0.000 2.114 232 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 232 Y C 2.305 178.158 175.900 -0.079 0.000 1.143 232 Y CA 1.753 59.804 58.100 -0.081 0.000 1.135 232 Y CB -0.157 38.275 38.460 -0.047 0.000 0.980 232 Y HN 0.058 nan 8.280 nan 0.000 0.499 233 K N -0.248 120.175 120.400 0.037 0.000 2.089 233 K HA -0.276 4.044 4.320 0.000 0.000 0.210 233 K C 2.079 178.596 176.600 -0.139 0.000 1.048 233 K CA 2.288 58.549 56.287 -0.043 0.000 0.926 233 K CB -0.416 32.081 32.500 -0.005 0.000 0.714 233 K HN 0.449 nan 8.250 nan 0.000 0.448 234 M N 0.384 119.876 119.600 -0.179 0.000 2.108 234 M HA -0.202 4.278 4.480 0.000 0.000 0.261 234 M C 2.526 178.767 176.300 -0.099 0.000 1.066 234 M CA 1.770 56.965 55.300 -0.175 0.000 1.107 234 M CB -0.555 31.798 32.600 -0.413 0.000 1.356 234 M HN 0.250 nan 8.290 nan 0.000 0.406 235 A N 0.148 122.881 122.820 -0.145 0.000 1.858 235 A HA -0.186 4.135 4.320 0.000 0.000 0.216 235 A C 1.963 179.442 177.584 -0.174 0.000 1.190 235 A CA 1.780 53.772 52.037 -0.075 0.000 0.617 235 A CB -0.801 18.115 19.000 -0.141 0.000 0.827 235 A HN 0.502 nan 8.150 nan 0.000 0.443 236 E N -0.491 119.523 120.200 -0.309 0.000 2.048 236 E HA -0.306 4.044 4.350 0.000 0.000 0.202 236 E C 2.342 178.856 176.600 -0.143 0.000 1.021 236 E CA 1.915 58.165 56.400 -0.250 0.000 0.825 236 E CB -0.232 29.316 29.700 -0.252 0.000 0.756 236 E HN 0.748 nan 8.360 nan 0.000 0.454 237 Q N 0.107 119.835 119.800 -0.120 0.000 2.077 237 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 237 Q C 2.336 178.271 176.000 -0.108 0.000 0.989 237 Q CA 1.429 57.175 55.803 -0.095 0.000 0.853 237 Q CB -0.157 28.532 28.738 -0.082 0.000 0.907 237 Q HN 0.388 nan 8.270 nan 0.000 0.418 238 I N 0.487 120.986 120.570 -0.119 0.000 2.179 238 I HA -0.286 3.884 4.170 0.000 0.000 0.242 238 I C 2.254 178.276 176.117 -0.159 0.000 1.088 238 I CA 1.207 62.408 61.300 -0.165 0.000 1.357 238 I CB -0.463 37.434 38.000 -0.172 0.000 1.051 238 I HN 0.274 nan 8.210 nan 0.000 0.409 239 L N 0.664 121.811 121.223 -0.127 0.000 2.083 239 L HA -0.196 4.144 4.340 0.000 0.000 0.209 239 L C 2.895 179.711 176.870 -0.091 0.000 1.083 239 L CA 1.287 56.061 54.840 -0.110 0.000 0.752 239 L CB -0.641 41.361 42.059 -0.096 0.000 0.899 239 L HN 0.236 nan 8.230 nan 0.000 0.433 240 A N 0.134 122.902 122.820 -0.085 0.000 1.877 240 A HA -0.178 4.142 4.320 0.000 0.000 0.216 240 A C 2.231 179.778 177.584 -0.061 0.000 1.186 240 A CA 1.279 53.278 52.037 -0.063 0.000 0.620 240 A CB -0.426 18.539 19.000 -0.058 0.000 0.822 240 A HN 0.330 nan 8.150 nan 0.000 0.443 241 R N -1.087 119.366 120.500 -0.079 0.000 2.339 241 R HA 0.010 4.351 4.340 0.000 0.000 0.199 241 R C 0.104 176.362 176.300 -0.071 0.000 1.018 241 R CA 0.834 56.890 56.100 -0.073 0.000 1.036 241 R CB -0.088 30.158 30.300 -0.091 0.000 0.899 241 R HN 0.605 nan 8.270 nan 0.000 0.473 242 Q N -0.111 119.640 119.800 -0.081 0.000 2.567 242 Q HA 0.047 4.387 4.340 0.000 0.000 0.233 242 Q C -0.138 175.830 176.000 -0.053 0.000 0.833 242 Q CA -0.196 55.568 55.803 -0.065 0.000 0.844 242 Q CB 1.469 30.142 28.738 -0.108 0.000 1.423 242 Q HN -0.141 nan 8.270 nan 0.000 0.442 243 Q N 2.645 122.442 119.800 -0.006 0.000 2.181 243 Q HA -0.056 4.284 4.340 0.000 0.000 0.205 243 Q C 0.792 176.800 176.000 0.015 0.000 0.980 243 Q CA 1.488 57.293 55.803 0.003 0.000 0.862 243 Q CB 0.128 28.880 28.738 0.024 0.000 0.905 243 Q HN 0.743 nan 8.270 nan 0.000 0.429 244 L N 0.182 121.442 121.223 0.062 0.000 2.551 244 L HA 0.022 4.362 4.340 0.000 0.000 0.228 244 L C 0.016 176.927 176.870 0.069 0.000 1.153 244 L CA 0.677 55.596 54.840 0.131 0.000 0.851 244 L CB -0.442 41.811 42.059 0.322 0.000 0.959 244 L HN 0.211 nan 8.230 nan 0.000 0.451 245 I N -0.412 120.095 120.570 -0.105 0.000 2.342 245 I HA 0.065 4.235 4.170 0.000 0.000 0.291 245 I C 1.536 177.592 176.117 -0.103 0.000 1.010 245 I CA 0.109 61.279 61.300 -0.217 0.000 1.308 245 I CB 1.088 38.906 38.000 -0.304 0.000 1.400 245 I HN 0.210 nan 8.210 nan 0.000 0.488 246 E N 3.080 123.234 120.200 -0.075 0.000 2.075 246 E HA -0.002 4.348 4.350 0.000 0.000 0.190 246 E C 0.057 176.633 176.600 -0.039 0.000 0.969 246 E CA 0.878 57.251 56.400 -0.045 0.000 0.815 246 E CB 0.421 30.102 29.700 -0.032 0.000 0.776 246 E HN 0.756 nan 8.360 nan 0.000 0.457 247 T N -1.396 113.135 114.554 -0.038 0.000 2.906 247 T HA 0.595 4.945 4.350 0.000 0.000 0.295 247 T C -0.532 174.163 174.700 -0.009 0.000 1.061 247 T CA -0.865 61.222 62.100 -0.021 0.000 1.000 247 T CB 2.364 71.225 68.868 -0.011 0.000 1.103 247 T HN -0.181 nan 8.240 nan 0.000 0.486 248 V N 1.375 121.295 119.914 0.010 0.000 2.604 248 V HA 0.644 4.764 4.120 0.000 0.000 0.305 248 V C -0.446 175.681 176.094 0.055 0.000 1.043 248 V CA -0.661 61.665 62.300 0.043 0.000 0.888 248 V CB 1.646 33.505 31.823 0.060 0.000 0.995 248 V HN 1.061 nan 8.190 nan 0.000 0.429 249 E N 3.307 123.510 120.200 0.004 0.000 2.248 249 E HA 0.572 4.922 4.350 0.000 0.000 0.267 249 E C -2.098 174.467 176.600 -0.059 0.000 0.877 249 E CA -0.534 55.877 56.400 0.018 0.000 0.759 249 E CB 2.005 31.692 29.700 -0.021 0.000 1.182 249 E HN 0.605 nan 8.360 nan 0.000 0.418 250 Y N 1.231 121.546 120.300 0.025 0.000 2.462 250 Y HA 0.434 4.984 4.550 0.000 0.000 0.346 250 Y C -0.362 175.545 175.900 0.012 0.000 0.976 250 Y CA -0.543 57.572 58.100 0.024 0.000 1.044 250 Y CB 2.589 41.065 38.460 0.027 0.000 1.230 250 Y HN 0.378 nan 8.280 nan 0.000 0.455 251 S N 4.412 120.206 115.700 0.157 0.000 2.779 251 S HA 0.624 5.094 4.470 0.000 0.000 0.293 251 S C -1.714 172.937 174.600 0.085 0.000 1.150 251 S CA -0.607 57.644 58.200 0.085 0.000 1.057 251 S CB 0.095 63.312 63.200 0.029 0.000 1.021 251 S HN 0.560 nan 8.310 nan 0.000 0.485 252 L N 5.974 127.237 121.223 0.067 0.000 2.316 252 L HA 0.479 4.819 4.340 0.000 0.000 0.280 252 L C -2.642 174.225 176.870 -0.005 0.000 1.006 252 L CA -2.144 52.716 54.840 0.033 0.000 0.836 252 L CB 1.798 43.876 42.059 0.032 0.000 1.221 252 L HN 0.399 nan 8.230 nan 0.000 0.418 253 P HA 0.187 nan 4.420 nan 0.000 0.283 253 P C -0.501 176.747 177.300 -0.088 0.000 1.412 253 P CA -0.395 62.676 63.100 -0.048 0.000 0.912 253 P CB 0.438 32.112 31.700 -0.044 0.000 1.132 254 N N 3.305 121.933 118.700 -0.120 0.000 2.395 254 N HA 0.015 4.756 4.740 0.000 0.000 0.246 254 N C -0.023 175.274 175.510 -0.354 0.000 1.246 254 N CA 0.486 53.408 53.050 -0.213 0.000 0.879 254 N CB 0.691 39.035 38.487 -0.238 0.000 1.098 254 N HN 0.259 nan 8.380 nan 0.000 0.444 255 K N 2.346 122.565 120.400 -0.302 0.000 2.507 255 K HA 0.234 4.554 4.320 0.000 0.000 0.253 255 K C -0.893 175.581 176.600 -0.210 0.000 0.969 255 K CA -0.628 55.504 56.287 -0.258 0.000 0.908 255 K CB 0.975 33.455 32.500 -0.034 0.000 1.127 255 K HN 0.472 nan 8.250 nan 0.000 0.437 256 H N 2.055 121.114 119.070 -0.018 0.000 2.582 256 H HA 0.108 4.665 4.556 0.000 0.000 0.345 256 H C -0.631 174.622 175.328 -0.125 0.000 1.104 256 H CA 0.123 56.188 56.048 0.029 0.000 1.390 256 H CB 0.493 30.271 29.762 0.028 0.000 1.461 256 H HN 0.394 nan 8.280 nan 0.000 0.551 257 Y N 2.287 122.697 120.300 0.184 0.000 2.345 257 Y HA 0.172 4.722 4.550 0.000 0.000 0.331 257 Y C -0.285 175.942 175.900 0.545 0.000 0.959 257 Y CA -0.693 57.535 58.100 0.214 0.000 1.204 257 Y CB 0.506 39.030 38.460 0.106 0.000 1.135 257 Y HN 0.398 nan 8.280 nan 0.000 0.477 258 F N 1.526 121.676 119.950 0.333 0.000 2.377 258 F HA 0.331 4.858 4.527 0.000 0.000 0.328 258 F C 0.759 176.681 175.800 0.203 0.000 1.094 258 F CA -1.722 56.428 58.000 0.251 0.000 1.093 258 F CB 0.890 39.961 39.000 0.119 0.000 1.214 258 F HN 0.414 nan 8.300 nan 0.000 0.518 259 E N 1.596 121.926 120.200 0.217 0.000 2.331 259 E HA 0.343 4.693 4.350 0.000 0.000 0.272 259 E C -0.839 175.731 176.600 -0.050 0.000 1.036 259 E CA -0.301 56.004 56.400 -0.159 0.000 0.864 259 E CB 1.186 30.804 29.700 -0.136 0.000 1.035 259 E HN 0.347 nan 8.360 nan 0.000 0.408 260 I N 2.874 123.377 120.570 -0.112 0.000 2.359 260 I HA 0.069 4.240 4.170 0.000 0.000 0.284 260 I C -0.200 175.931 176.117 0.024 0.000 1.018 260 I CA -0.578 60.728 61.300 0.010 0.000 1.173 260 I CB 1.076 39.097 38.000 0.035 0.000 1.326 260 I HN 0.344 nan 8.210 nan 0.000 0.462 261 D N 7.305 127.756 120.400 0.085 0.000 2.339 261 D HA 0.150 4.791 4.640 0.000 0.000 0.256 261 D C 0.312 176.750 176.300 0.230 0.000 1.214 261 D CA 0.296 54.367 54.000 0.118 0.000 0.877 261 D CB 1.157 42.035 40.800 0.131 0.000 1.111 261 D HN 0.482 nan 8.370 nan 0.000 0.478 262 L N 3.114 124.371 121.223 0.057 0.000 2.808 262 L HA 0.008 4.348 4.340 0.000 0.000 0.246 262 L C 2.204 178.855 176.870 -0.365 0.000 1.153 262 L CA -0.089 54.634 54.840 -0.194 0.000 0.956 262 L CB 0.108 42.047 42.059 -0.199 0.000 1.270 262 L HN 0.370 nan 8.230 nan 0.000 0.528 263 S N 0.673 116.324 115.700 -0.081 0.000 2.400 263 S HA -0.208 4.262 4.470 0.000 0.000 0.232 263 S C 1.777 176.356 174.600 -0.034 0.000 1.025 263 S CA 0.885 59.059 58.200 -0.043 0.000 0.993 263 S CB -0.541 62.685 63.200 0.044 0.000 0.808 263 S HN 0.695 nan 8.310 nan 0.000 0.478 264 W N 1.651 122.984 121.300 0.055 0.000 2.538 264 W HA 0.101 4.761 4.660 0.000 0.000 0.254 264 W C 0.675 177.250 176.519 0.094 0.000 1.249 264 W CA 0.527 57.907 57.345 0.058 0.000 1.253 264 W CB -1.248 28.244 29.460 0.053 0.000 1.130 264 W HN 0.557 nan 8.180 nan 0.000 0.618 265 H N 1.320 119.964 119.070 -0.710 0.000 2.725 265 H HA 0.272 4.828 4.556 0.000 0.000 0.283 265 H C 0.459 175.577 175.328 -0.351 0.000 1.110 265 H CA -0.688 54.962 56.048 -0.664 0.000 1.289 265 H CB 0.058 29.082 29.762 -1.229 0.000 1.400 265 H HN -0.030 nan 8.280 nan 0.000 0.493 266 K N 3.683 123.853 120.400 -0.383 0.000 3.071 266 K HA -0.206 4.114 4.320 0.000 0.000 0.265 266 K C 0.892 177.404 176.600 -0.147 0.000 1.060 266 K CA 0.684 56.807 56.287 -0.274 0.000 0.767 266 K CB -1.512 30.775 32.500 -0.356 0.000 1.241 266 K HN 1.114 nan 8.250 nan 0.000 0.486 267 G N 0.313 109.046 108.800 -0.112 0.000 2.337 267 G HA2 -0.320 3.640 3.960 0.000 0.000 0.290 267 G HA3 -0.320 3.640 3.960 0.000 0.000 0.290 267 G C 0.143 175.003 174.900 -0.067 0.000 1.003 267 G CA 0.283 45.343 45.100 -0.066 0.000 0.825 267 G HN 0.257 nan 8.290 nan 0.000 0.509 268 L N 0.140 121.308 121.223 -0.093 0.000 2.601 268 L HA 0.178 4.518 4.340 0.000 0.000 0.277 268 L C 0.574 177.407 176.870 -0.061 0.000 1.219 268 L CA 0.365 55.161 54.840 -0.074 0.000 0.915 268 L CB 0.567 42.566 42.059 -0.100 0.000 1.160 268 L HN 0.292 nan 8.230 nan 0.000 0.494 269 Q N 4.072 123.850 119.800 -0.037 0.000 2.360 269 Q HA 0.209 4.549 4.340 0.000 0.000 0.254 269 Q C 0.066 176.052 176.000 -0.024 0.000 0.975 269 Q CA 0.129 55.918 55.803 -0.023 0.000 0.912 269 Q CB 0.712 29.443 28.738 -0.011 0.000 1.212 269 Q HN 0.558 nan 8.270 nan 0.000 0.452 270 N N 0.864 119.545 118.700 -0.032 0.000 2.232 270 N HA 0.022 4.762 4.740 0.000 0.000 0.240 270 N C -1.031 174.431 175.510 -0.080 0.000 1.307 270 N CA 0.101 53.121 53.050 -0.051 0.000 0.859 270 N CB 0.859 39.307 38.487 -0.064 0.000 1.260 270 N HN 0.486 nan 8.380 nan 0.000 0.501 271 T N -4.278 110.252 114.554 -0.040 0.000 2.910 271 T HA 0.788 5.138 4.350 0.000 0.000 0.287 271 T C 0.994 175.702 174.700 0.014 0.000 1.050 271 T CA -0.168 61.912 62.100 -0.034 0.000 1.011 271 T CB 1.444 70.306 68.868 -0.010 0.000 1.195 271 T HN 0.206 nan 8.240 nan 0.000 0.540 272 G N 1.460 110.287 108.800 0.045 0.000 2.634 272 G HA2 -0.369 3.591 3.960 0.000 0.000 0.309 272 G HA3 -0.369 3.591 3.960 0.000 0.000 0.309 272 G C 0.730 175.684 174.900 0.090 0.000 1.265 272 G CA 0.830 45.979 45.100 0.081 0.000 0.998 272 G HN 1.002 nan 8.290 nan 0.000 0.551 273 K N 1.054 121.499 120.400 0.076 0.000 2.442 273 K HA 0.022 4.342 4.320 0.000 0.000 0.198 273 K C 2.010 178.650 176.600 0.067 0.000 1.044 273 K CA 1.846 58.177 56.287 0.073 0.000 0.948 273 K CB -0.333 32.197 32.500 0.051 0.000 0.762 273 K HN 0.490 nan 8.250 nan 0.000 0.472 274 N N -0.618 118.114 118.700 0.053 0.000 2.254 274 N HA 0.150 4.890 4.740 0.000 0.000 0.190 274 N C -0.651 174.885 175.510 0.043 0.000 1.107 274 N CA 0.074 53.149 53.050 0.042 0.000 0.869 274 N CB 0.693 39.191 38.487 0.019 0.000 0.983 274 N HN 0.052 nan 8.380 nan 0.000 0.487 275 A N 0.978 123.827 122.820 0.048 0.000 2.548 275 A HA 0.007 4.327 4.320 0.000 0.000 0.247 275 A C 0.743 178.421 177.584 0.158 0.000 1.067 275 A CA 0.574 52.607 52.037 -0.007 0.000 0.757 275 A CB 0.217 19.181 19.000 -0.060 0.000 0.996 275 A HN 0.327 nan 8.150 nan 0.000 0.504 276 E N 1.396 121.668 120.200 0.119 0.000 2.475 276 E HA 0.127 4.478 4.350 0.000 0.000 0.205 276 E C -0.599 176.190 176.600 0.315 0.000 0.822 276 E CA 0.128 56.664 56.400 0.227 0.000 1.240 276 E CB 0.717 30.487 29.700 0.116 0.000 1.222 276 E HN 0.495 nan 8.360 nan 0.000 0.581 277 V N 2.516 122.528 119.914 0.162 0.000 2.427 277 V HA 0.361 4.481 4.120 0.000 0.000 0.286 277 V C -0.820 175.348 176.094 0.124 0.000 1.034 277 V CA -0.273 62.147 62.300 0.199 0.000 0.893 277 V CB 0.666 32.543 31.823 0.090 0.000 0.982 277 V HN 0.033 nan 8.190 nan 0.000 0.452 278 F N 1.769 121.802 119.950 0.138 0.000 2.593 278 F HA 0.779 5.306 4.527 0.000 0.000 0.320 278 F C 0.331 176.224 175.800 0.156 0.000 1.060 278 F CA -1.059 57.050 58.000 0.182 0.000 0.940 278 F CB 1.943 41.102 39.000 0.265 0.000 1.268 278 F HN 0.458 nan 8.300 nan 0.000 0.475 279 A N 2.839 125.857 122.820 0.329 0.000 2.341 279 A HA 0.669 4.989 4.320 0.000 0.000 0.326 279 A C -2.734 174.832 177.584 -0.031 0.000 1.402 279 A CA -1.674 50.449 52.037 0.143 0.000 0.957 279 A CB -0.341 18.735 19.000 0.126 0.000 1.151 279 A HN 0.342 nan 8.150 nan 0.000 0.533 280 P HA 0.090 nan 4.420 nan 0.000 0.267 280 P C -0.593 176.428 177.300 -0.465 0.000 1.205 280 P CA 0.367 63.073 63.100 -0.657 0.000 0.765 280 P CB 0.582 31.980 31.700 -0.503 0.000 0.828 281 Q N 1.953 121.424 119.800 -0.548 0.000 2.314 281 Q HA 0.220 4.561 4.340 0.000 0.000 0.259 281 Q C 0.777 176.610 176.000 -0.279 0.000 0.951 281 Q CA -0.216 55.340 55.803 -0.412 0.000 0.909 281 Q CB 1.522 29.911 28.738 -0.581 0.000 1.236 281 Q HN 0.377 nan 8.270 nan 0.000 0.444 282 S N 2.015 117.602 115.700 -0.189 0.000 2.402 282 S HA -0.108 4.363 4.470 0.000 0.000 0.229 282 S C 0.185 174.725 174.600 -0.101 0.000 1.021 282 S CA 1.432 59.554 58.200 -0.131 0.000 0.974 282 S CB 0.083 63.227 63.200 -0.092 0.000 0.800 282 S HN 0.792 nan 8.310 nan 0.000 0.484 283 D N -1.105 119.242 120.400 -0.088 0.000 2.671 283 D HA 0.437 5.077 4.640 0.000 0.000 0.273 283 D C -3.016 173.273 176.300 -0.019 0.000 1.264 283 D CA -1.418 52.556 54.000 -0.042 0.000 0.788 283 D CB 0.158 40.940 40.800 -0.029 0.000 1.324 283 D HN -0.079 nan 8.370 nan 0.000 0.424 284 P HA 0.347 nan 4.420 nan 0.000 0.297 284 P C -1.020 176.342 177.300 0.102 0.000 1.303 284 P CA -0.580 62.546 63.100 0.044 0.000 0.753 284 P CB 0.346 32.077 31.700 0.052 0.000 1.281 285 N N -2.549 116.208 118.700 0.095 0.000 2.331 285 N HA 0.296 5.037 4.740 0.000 0.000 0.280 285 N C -0.326 175.257 175.510 0.122 0.000 1.155 285 N CA -0.700 52.408 53.050 0.097 0.000 0.822 285 N CB 1.451 39.893 38.487 -0.076 0.000 1.619 285 N HN 0.469 nan 8.380 nan 0.000 0.476 286 G N 0.063 108.978 108.800 0.191 0.000 2.491 286 G HA2 0.402 4.362 3.960 0.000 0.000 0.242 286 G HA3 0.402 4.362 3.960 0.000 0.000 0.242 286 G C -0.708 174.193 174.900 0.003 0.000 1.266 286 G CA -0.246 44.910 45.100 0.094 0.000 0.844 286 G HN 0.521 nan 8.290 nan 0.000 0.571 287 L N 2.501 123.725 121.223 0.000 0.000 2.446 287 L HA 0.596 4.936 4.340 0.000 0.000 0.268 287 L C -0.838 176.029 176.870 -0.004 0.000 0.975 287 L CA -0.621 54.215 54.840 -0.007 0.000 0.848 287 L CB 1.377 43.433 42.059 -0.005 0.000 1.225 287 L HN 0.434 nan 8.230 nan 0.000 0.410 288 I N 4.835 125.404 120.570 -0.002 0.000 2.377 288 I HA 0.504 4.674 4.170 0.000 0.000 0.293 288 I C -0.174 175.961 176.117 0.030 0.000 0.987 288 I CA -0.485 60.819 61.300 0.007 0.000 1.185 288 I CB 1.467 39.465 38.000 -0.004 0.000 1.341 288 I HN 0.556 nan 8.210 nan 0.000 0.455 289 K N 4.920 125.341 120.400 0.036 0.000 2.444 289 K HA 0.869 5.190 4.320 0.000 0.000 0.252 289 K C -1.380 175.259 176.600 0.065 0.000 0.993 289 K CA -0.761 55.559 56.287 0.056 0.000 0.847 289 K CB 2.694 35.217 32.500 0.037 0.000 1.340 289 K HN 0.822 nan 8.250 nan 0.000 0.446 290 C N -1.060 118.293 119.300 0.089 0.000 3.259 290 C HA 0.374 4.834 4.460 0.000 0.000 0.431 290 C C -1.214 173.841 174.990 0.109 0.000 0.967 290 C CA -0.729 58.346 59.018 0.096 0.000 1.175 290 C CB 0.688 28.496 27.740 0.114 0.000 1.566 290 C HN 0.755 nan 8.230 nan 0.000 0.615 291 T N 3.672 118.276 114.554 0.084 0.000 2.758 291 T HA 0.608 4.958 4.350 0.000 0.000 0.285 291 T C -0.097 174.649 174.700 0.078 0.000 0.981 291 T CA -0.355 61.787 62.100 0.071 0.000 0.965 291 T CB 1.332 70.224 68.868 0.040 0.000 0.927 291 T HN 0.857 nan 8.240 nan 0.000 0.448 292 V N 3.074 123.030 119.914 0.070 0.000 2.435 292 V HA 0.830 4.950 4.120 0.000 0.000 0.290 292 V C 0.689 176.791 176.094 0.014 0.000 1.030 292 V CA -0.439 61.891 62.300 0.049 0.000 0.881 292 V CB 1.635 33.443 31.823 -0.025 0.000 0.983 292 V HN 1.037 nan 8.190 nan 0.000 0.445 293 G N 3.779 112.591 108.800 0.020 0.000 3.042 293 G HA2 0.656 4.616 3.960 0.000 0.000 0.278 293 G HA3 0.656 4.616 3.960 0.000 0.000 0.278 293 G C -0.928 173.974 174.900 0.004 0.000 1.371 293 G CA -1.123 43.980 45.100 0.004 0.000 1.009 293 G HN 0.580 nan 8.290 nan 0.000 0.523 294 R N 0.095 120.593 120.500 -0.002 0.000 2.490 294 R HA 0.455 4.795 4.340 0.000 0.000 0.280 294 R C 0.613 176.922 176.300 0.014 0.000 1.077 294 R CA -0.120 55.980 56.100 0.000 0.000 1.065 294 R CB 1.195 31.491 30.300 -0.007 0.000 1.003 294 R HN 0.401 nan 8.270 nan 0.000 0.470 295 S N 0.823 116.535 115.700 0.020 0.000 2.584 295 S HA 0.546 5.016 4.470 0.000 0.000 0.270 295 S C 0.046 174.656 174.600 0.017 0.000 1.346 295 S CA 0.622 58.837 58.200 0.026 0.000 1.018 295 S CB 0.604 63.823 63.200 0.032 0.000 0.899 295 S HN 0.740 nan 8.310 nan 0.000 0.542 296 S N 0.000 115.710 115.700 0.017 0.000 2.498 296 S HA 0.000 4.470 4.470 0.000 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517