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 1u8f_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.506 176.600 -0.157 0.000 0.988 3 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 3 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 4 V N 4.134 123.920 119.914 -0.214 0.000 2.740 4 V HA 0.161 4.283 4.120 0.002 0.000 0.303 4 V C -0.624 175.300 176.094 -0.283 0.000 1.054 4 V CA 0.267 62.366 62.300 -0.334 0.000 1.106 4 V CB 0.759 32.230 31.823 -0.586 0.000 0.957 4 V HN 0.224 nan 8.190 nan 0.000 0.486 5 K N 5.281 125.521 120.400 -0.266 0.000 2.227 5 K HA 0.580 4.902 4.320 0.002 0.000 0.280 5 K C -0.989 175.499 176.600 -0.187 0.000 1.041 5 K CA -0.442 55.737 56.287 -0.180 0.000 0.905 5 K CB 1.695 34.127 32.500 -0.113 0.000 1.068 5 K HN 0.557 nan 8.250 nan 0.000 0.470 6 V N 1.579 121.408 119.914 -0.143 0.000 2.715 6 V HA 0.558 4.680 4.120 0.002 0.000 0.310 6 V C 0.327 176.358 176.094 -0.105 0.000 1.054 6 V CA -0.926 61.297 62.300 -0.129 0.000 0.928 6 V CB 2.014 33.771 31.823 -0.110 0.000 1.007 6 V HN 0.932 nan 8.190 nan 0.000 0.437 7 G N 1.759 110.421 108.800 -0.231 0.000 2.420 7 G HA2 0.639 4.600 3.960 0.002 0.000 0.331 7 G HA3 0.639 4.600 3.960 0.002 0.000 0.331 7 G C -1.389 173.328 174.900 -0.304 0.000 1.168 7 G CA -0.532 44.411 45.100 -0.262 0.000 0.936 7 G HN 0.544 nan 8.290 nan 0.000 0.479 8 V N 1.848 121.776 119.914 0.024 0.000 2.409 8 V HA 0.324 4.445 4.120 0.002 0.000 0.291 8 V C -0.509 175.763 176.094 0.296 0.000 1.020 8 V CA -1.082 61.277 62.300 0.098 0.000 0.848 8 V CB 1.573 33.512 31.823 0.194 0.000 0.990 8 V HN 0.709 nan 8.190 nan 0.000 0.430 9 N N 3.422 122.261 118.700 0.232 0.000 2.457 9 N HA 0.626 5.368 4.740 0.002 0.000 0.250 9 N C -0.011 175.700 175.510 0.336 0.000 0.982 9 N CA 0.874 54.156 53.050 0.388 0.000 0.941 9 N CB 1.293 40.038 38.487 0.429 0.000 1.120 9 N HN 1.119 nan 8.380 nan 0.000 0.505 10 G N 3.028 112.035 108.800 0.345 0.000 3.035 10 G HA2 -0.182 3.779 3.960 0.002 0.000 0.674 10 G HA3 -0.182 3.779 3.960 0.002 0.000 0.674 10 G C -0.769 174.343 174.900 0.352 0.000 1.159 10 G CA -0.820 44.474 45.100 0.323 0.000 1.098 10 G HN 0.482 nan 8.290 nan 0.000 0.473 11 F N 3.595 123.636 119.950 0.151 0.000 2.752 11 F HA 0.522 5.051 4.527 0.002 0.000 0.332 11 F C 1.171 177.033 175.800 0.103 0.000 1.188 11 F CA -0.043 58.028 58.000 0.118 0.000 1.296 11 F CB -0.108 38.949 39.000 0.094 0.000 1.526 11 F HN 0.607 nan 8.300 nan 0.000 0.576 12 G N 1.043 109.886 108.800 0.072 0.000 2.695 12 G HA2 0.171 4.132 3.960 0.002 0.000 0.213 12 G HA3 0.171 4.132 3.960 0.002 0.000 0.213 12 G C 1.036 175.895 174.900 -0.067 0.000 1.406 12 G CA -0.413 44.692 45.100 0.008 0.000 1.049 12 G HN 0.109 nan 8.290 nan 0.000 0.573 13 R N -0.698 119.795 120.500 -0.012 0.000 2.094 13 R HA -0.069 4.273 4.340 0.002 0.000 0.239 13 R C 2.392 178.692 176.300 -0.000 0.000 1.137 13 R CA 0.958 57.058 56.100 -0.001 0.000 0.943 13 R CB -0.943 29.386 30.300 0.048 0.000 0.850 13 R HN 0.404 nan 8.270 nan 0.000 0.433 14 I N -0.159 120.434 120.570 0.039 0.000 2.286 14 I HA -0.074 4.098 4.170 0.002 0.000 0.245 14 I C 2.414 178.559 176.117 0.047 0.000 1.104 14 I CA 1.378 62.720 61.300 0.070 0.000 1.397 14 I CB -1.796 36.282 38.000 0.130 0.000 1.072 14 I HN 0.206 nan 8.210 nan 0.000 0.417 15 G N 1.190 110.023 108.800 0.054 0.000 2.446 15 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 15 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 15 G C 1.878 176.782 174.900 0.006 0.000 1.168 15 G CA 0.400 45.558 45.100 0.098 0.000 0.771 15 G HN 0.324 nan 8.290 nan 0.000 0.551 16 R N -0.269 120.070 120.500 -0.268 0.000 2.090 16 R HA 0.158 4.499 4.340 0.002 0.000 0.228 16 R C 2.582 178.833 176.300 -0.083 0.000 1.110 16 R CA 0.641 56.501 56.100 -0.401 0.000 0.973 16 R CB -0.404 29.513 30.300 -0.637 0.000 0.869 16 R HN 0.333 nan 8.270 nan 0.000 0.440 17 L N 0.280 121.436 121.223 -0.112 0.000 2.240 17 L HA -0.069 4.272 4.340 0.002 0.000 0.211 17 L C 2.277 179.058 176.870 -0.148 0.000 1.106 17 L CA 0.457 55.196 54.840 -0.168 0.000 0.793 17 L CB -0.172 41.754 42.059 -0.220 0.000 0.927 17 L HN -0.009 nan 8.230 nan 0.000 0.446 18 V N -0.457 119.426 119.914 -0.052 0.000 2.427 18 V HA -0.242 3.880 4.120 0.002 0.000 0.248 18 V C 2.529 178.641 176.094 0.030 0.000 1.051 18 V CA 2.201 64.479 62.300 -0.036 0.000 1.048 18 V CB -0.429 31.399 31.823 0.008 0.000 0.666 18 V HN 0.456 nan 8.190 nan 0.000 0.456 19 T N -0.582 114.055 114.554 0.138 0.000 2.708 19 T HA -0.216 4.135 4.350 0.002 0.000 0.266 19 T C 2.062 177.000 174.700 0.397 0.000 1.037 19 T CA 1.658 63.923 62.100 0.275 0.000 1.146 19 T CB -0.229 68.880 68.868 0.403 0.000 0.865 19 T HN 0.342 nan 8.240 nan 0.000 0.435 20 R N 0.719 121.431 120.500 0.354 0.000 2.081 20 R HA -0.050 4.291 4.340 0.002 0.000 0.235 20 R C 2.613 179.038 176.300 0.207 0.000 1.131 20 R CA 1.404 57.694 56.100 0.317 0.000 0.960 20 R CB -0.418 29.898 30.300 0.027 0.000 0.856 20 R HN 0.378 nan 8.270 nan 0.000 0.436 21 A N 0.548 123.362 122.820 -0.010 0.000 1.933 21 A HA -0.105 4.217 4.320 0.002 0.000 0.218 21 A C 2.312 179.897 177.584 0.002 0.000 1.175 21 A CA 1.640 53.629 52.037 -0.080 0.000 0.628 21 A CB -0.691 18.179 19.000 -0.216 0.000 0.814 21 A HN 0.522 nan 8.150 nan 0.000 0.444 22 A N -1.212 121.609 122.820 0.001 0.000 1.902 22 A HA -0.004 4.317 4.320 0.002 0.000 0.217 22 A C 1.957 179.477 177.584 -0.108 0.000 1.181 22 A CA 1.573 53.552 52.037 -0.096 0.000 0.623 22 A CB -0.689 18.199 19.000 -0.187 0.000 0.818 22 A HN 0.460 nan 8.150 nan 0.000 0.443 23 F N 0.350 120.356 119.950 0.094 0.000 2.163 23 F HA -0.067 4.462 4.527 0.002 0.000 0.297 23 F C 2.301 178.194 175.800 0.155 0.000 1.094 23 F CA 1.568 59.656 58.000 0.147 0.000 1.290 23 F CB -0.517 38.637 39.000 0.257 0.000 1.017 23 F HN 0.298 nan 8.300 nan 0.000 0.483 24 N N -0.433 118.474 118.700 0.346 0.000 2.106 24 N HA -0.170 4.572 4.740 0.002 0.000 0.188 24 N C 1.973 177.562 175.510 0.131 0.000 1.029 24 N CA 1.501 54.688 53.050 0.228 0.000 0.848 24 N CB -0.252 38.359 38.487 0.207 0.000 1.007 24 N HN 0.248 nan 8.380 nan 0.000 0.423 25 S N -0.118 115.631 115.700 0.082 0.000 2.395 25 S HA 0.102 4.574 4.470 0.002 0.000 0.225 25 S C 1.698 176.307 174.600 0.016 0.000 1.027 25 S CA 0.786 59.005 58.200 0.033 0.000 0.965 25 S CB -0.145 63.053 63.200 -0.005 0.000 0.812 25 S HN 0.440 nan 8.310 nan 0.000 0.482 26 G N 1.610 110.410 108.800 -0.000 0.000 2.160 26 G HA2 -0.290 3.671 3.960 0.002 0.000 0.251 26 G HA3 -0.290 3.671 3.960 0.002 0.000 0.251 26 G C 0.661 175.525 174.900 -0.060 0.000 1.008 26 G CA 0.643 45.724 45.100 -0.032 0.000 0.724 26 G HN 0.576 nan 8.290 nan 0.000 0.514 27 K N -0.863 119.496 120.400 -0.068 0.000 2.167 27 K HA 0.309 4.630 4.320 0.002 0.000 0.203 27 K C 1.368 177.910 176.600 -0.097 0.000 1.052 27 K CA 1.504 57.748 56.287 -0.071 0.000 0.956 27 K CB 0.232 32.693 32.500 -0.065 0.000 0.735 27 K HN 0.949 nan 8.250 nan 0.000 0.451 28 V N -1.974 117.862 119.914 -0.131 0.000 3.160 28 V HA 0.447 4.568 4.120 0.002 0.000 0.310 28 V C -1.755 174.206 176.094 -0.221 0.000 1.181 28 V CA -1.243 60.962 62.300 -0.158 0.000 1.047 28 V CB 2.402 34.141 31.823 -0.140 0.000 1.068 28 V HN -0.129 nan 8.190 nan 0.000 0.441 29 D N 2.497 122.763 120.400 -0.224 0.000 2.425 29 D HA 0.481 5.122 4.640 0.002 0.000 0.240 29 D C -0.473 175.678 176.300 -0.249 0.000 1.080 29 D CA -0.173 53.661 54.000 -0.277 0.000 0.836 29 D CB 1.970 42.657 40.800 -0.188 0.000 1.125 29 D HN 0.469 nan 8.370 nan 0.000 0.525 30 I N 2.862 123.227 120.570 -0.342 0.000 2.452 30 I HA -0.033 4.139 4.170 0.002 0.000 0.287 30 I C 1.596 177.676 176.117 -0.062 0.000 1.079 30 I CA 0.058 61.258 61.300 -0.166 0.000 1.387 30 I CB 0.925 38.862 38.000 -0.105 0.000 1.404 30 I HN 0.246 nan 8.210 nan 0.000 0.522 31 V N 3.218 123.127 119.914 -0.009 0.000 3.604 31 V HA 0.684 4.805 4.120 0.002 0.000 0.277 31 V C 0.467 176.606 176.094 0.076 0.000 1.399 31 V CA 0.210 62.527 62.300 0.029 0.000 1.034 31 V CB 0.464 32.302 31.823 0.024 0.000 0.824 31 V HN 0.722 nan 8.190 nan 0.000 0.439 32 A N 0.221 123.127 122.820 0.142 0.000 2.574 32 A HA 0.883 5.204 4.320 0.002 0.000 0.297 32 A C -1.346 176.423 177.584 0.308 0.000 1.062 32 A CA -0.512 51.673 52.037 0.247 0.000 0.686 32 A CB 1.777 21.121 19.000 0.574 0.000 1.285 32 A HN 0.318 nan 8.150 nan 0.000 0.403 33 I N 1.290 121.982 120.570 0.204 0.000 2.619 33 I HA 0.383 4.555 4.170 0.002 0.000 0.292 33 I C -0.764 175.457 176.117 0.173 0.000 1.100 33 I CA -0.603 60.796 61.300 0.166 0.000 1.043 33 I CB 2.639 40.530 38.000 -0.181 0.000 1.239 33 I HN 0.723 nan 8.210 nan 0.000 0.420 34 N N 4.012 122.879 118.700 0.278 0.000 2.314 34 N HA 0.504 5.245 4.740 0.002 0.000 0.294 34 N C -1.821 173.789 175.510 0.168 0.000 1.029 34 N CA -0.304 52.857 53.050 0.185 0.000 0.845 34 N CB 1.756 40.311 38.487 0.114 0.000 1.321 34 N HN 0.546 nan 8.380 nan 0.000 0.481 35 D N 3.536 123.988 120.400 0.086 0.000 2.301 35 D HA 0.187 4.829 4.640 0.002 0.000 0.203 35 D C -2.428 173.853 176.300 -0.031 0.000 1.300 35 D CA -0.969 53.085 54.000 0.089 0.000 0.899 35 D CB 1.968 42.875 40.800 0.179 0.000 1.597 35 D HN 0.293 nan 8.370 nan 0.000 0.538 36 P HA 0.081 nan 4.420 nan 0.000 0.230 36 P C 0.777 177.814 177.300 -0.438 0.000 1.158 36 P CA 0.595 63.447 63.100 -0.414 0.000 0.769 36 P CB 0.014 31.318 31.700 -0.660 0.000 0.807 37 F N -1.270 118.763 119.950 0.139 0.000 2.664 37 F HA 0.314 4.843 4.527 0.002 0.000 0.303 37 F C 0.835 176.763 175.800 0.214 0.000 1.092 37 F CA -0.217 57.878 58.000 0.159 0.000 1.305 37 F CB -0.103 38.986 39.000 0.149 0.000 1.054 37 F HN -0.217 nan 8.300 nan 0.000 0.565 38 I N 1.330 122.072 120.570 0.287 0.000 2.540 38 I HA 0.162 4.333 4.170 0.002 0.000 0.280 38 I C -0.935 175.303 176.117 0.202 0.000 1.083 38 I CA -1.003 60.473 61.300 0.293 0.000 1.080 38 I CB 1.084 39.188 38.000 0.173 0.000 1.205 38 I HN -0.108 nan 8.210 nan 0.000 0.459 39 D N 4.998 125.544 120.400 0.243 0.000 2.377 39 D HA 0.045 4.687 4.640 0.002 0.000 0.245 39 D C 1.129 177.500 176.300 0.118 0.000 1.196 39 D CA -0.595 53.485 54.000 0.132 0.000 0.962 39 D CB 1.104 41.971 40.800 0.112 0.000 1.127 39 D HN 0.329 nan 8.370 nan 0.000 0.471 40 L N 0.849 122.097 121.223 0.042 0.000 1.997 40 L HA -0.268 4.073 4.340 0.002 0.000 0.216 40 L C 1.612 178.530 176.870 0.079 0.000 1.074 40 L CA 2.031 56.879 54.840 0.012 0.000 0.763 40 L CB -1.158 40.886 42.059 -0.024 0.000 0.890 40 L HN 0.405 nan 8.230 nan 0.000 0.434 41 N N -1.531 117.235 118.700 0.109 0.000 2.166 41 N HA -0.247 4.495 4.740 0.002 0.000 0.186 41 N C 1.878 177.552 175.510 0.274 0.000 1.019 41 N CA 1.490 54.628 53.050 0.147 0.000 0.856 41 N CB -0.543 38.008 38.487 0.106 0.000 0.993 41 N HN 0.468 nan 8.380 nan 0.000 0.426 42 Y N 1.538 121.917 120.300 0.132 0.000 2.263 42 Y HA 0.083 4.634 4.550 0.002 0.000 0.292 42 Y C 2.242 178.318 175.900 0.293 0.000 1.130 42 Y CA 0.814 59.038 58.100 0.208 0.000 1.179 42 Y CB -0.399 38.166 38.460 0.175 0.000 0.998 42 Y HN -0.027 nan 8.280 nan 0.000 0.532 43 M N -1.496 118.266 119.600 0.270 0.000 2.159 43 M HA -0.224 4.257 4.480 0.002 0.000 0.263 43 M C 2.043 178.525 176.300 0.304 0.000 1.063 43 M CA 1.491 56.931 55.300 0.234 0.000 1.110 43 M CB -0.521 32.056 32.600 -0.038 0.000 1.374 43 M HN 0.029 nan 8.290 nan 0.000 0.411 44 V N -0.518 119.539 119.914 0.238 0.000 2.287 44 V HA -0.308 3.813 4.120 0.002 0.000 0.248 44 V C 2.116 178.391 176.094 0.302 0.000 1.053 44 V CA 2.130 64.565 62.300 0.225 0.000 1.027 44 V CB -0.916 31.014 31.823 0.179 0.000 0.646 44 V HN 0.458 nan 8.190 nan 0.000 0.447 45 Y N 0.154 120.614 120.300 0.267 0.000 2.145 45 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 45 Y C 2.506 178.583 175.900 0.295 0.000 1.145 45 Y CA 2.004 60.301 58.100 0.328 0.000 1.148 45 Y CB -0.196 38.507 38.460 0.405 0.000 0.981 45 Y HN 0.138 nan 8.280 nan 0.000 0.507 46 M N -1.292 118.416 119.600 0.180 0.000 2.213 46 M HA -0.163 4.318 4.480 0.002 0.000 0.263 46 M C 1.941 178.221 176.300 -0.034 0.000 1.062 46 M CA 1.739 57.027 55.300 -0.020 0.000 1.105 46 M CB -0.414 32.162 32.600 -0.040 0.000 1.385 46 M HN 0.426 nan 8.290 nan 0.000 0.417 47 F N 0.685 120.612 119.950 -0.038 0.000 2.270 47 F HA -0.135 4.394 4.527 0.002 0.000 0.295 47 F C 2.576 178.280 175.800 -0.159 0.000 1.087 47 F CA 1.311 59.243 58.000 -0.113 0.000 1.365 47 F CB -0.037 38.967 39.000 0.007 0.000 1.056 47 F HN 0.096 nan 8.300 nan 0.000 0.506 48 Q N -0.641 119.105 119.800 -0.089 0.000 2.083 48 Q HA -0.128 4.214 4.340 0.002 0.000 0.198 48 Q C -0.512 175.211 176.000 -0.463 0.000 0.969 48 Q CA 1.153 56.800 55.803 -0.260 0.000 0.838 48 Q CB -0.101 28.457 28.738 -0.301 0.000 0.900 48 Q HN 0.391 nan 8.270 nan 0.000 0.436 49 Y N 0.595 120.772 120.300 -0.206 0.000 2.341 49 Y HA 0.410 4.961 4.550 0.002 0.000 0.337 49 Y C -0.794 174.978 175.900 -0.213 0.000 1.014 49 Y CA -1.226 56.747 58.100 -0.212 0.000 1.111 49 Y CB 1.621 39.893 38.460 -0.313 0.000 1.194 49 Y HN -0.031 nan 8.280 nan 0.000 0.462 50 D N 1.035 121.451 120.400 0.026 0.000 2.736 50 D HA 0.183 4.825 4.640 0.002 0.000 0.243 50 D C -0.041 176.263 176.300 0.007 0.000 1.304 50 D CA -0.101 53.895 54.000 -0.007 0.000 0.934 50 D CB 1.971 42.766 40.800 -0.008 0.000 1.382 50 D HN 0.553 nan 8.370 nan 0.000 0.571 51 S N 1.517 117.213 115.700 -0.006 0.000 2.399 51 S HA -0.110 4.361 4.470 0.002 0.000 0.231 51 S C 1.708 176.263 174.600 -0.076 0.000 1.022 51 S CA 1.331 59.517 58.200 -0.022 0.000 0.983 51 S CB 0.212 63.404 63.200 -0.015 0.000 0.803 51 S HN 0.576 nan 8.310 nan 0.000 0.480 52 T N 0.326 114.799 114.554 -0.135 0.000 2.939 52 T HA 0.056 4.408 4.350 0.002 0.000 0.254 52 T C 1.109 175.512 174.700 -0.495 0.000 1.041 52 T CA 0.679 62.580 62.100 -0.331 0.000 1.142 52 T CB -0.126 68.467 68.868 -0.457 0.000 0.874 52 T HN 0.463 nan 8.240 nan 0.000 0.452 53 H N 0.432 119.492 119.070 -0.017 0.000 2.594 53 H HA 0.457 5.015 4.556 0.002 0.000 0.279 53 H C 1.388 176.677 175.328 -0.065 0.000 1.042 53 H CA 0.389 56.410 56.048 -0.045 0.000 1.177 53 H CB 0.091 29.884 29.762 0.051 0.000 1.524 53 H HN 0.491 nan 8.280 nan 0.000 0.537 54 G N 1.729 110.539 108.800 0.016 0.000 2.829 54 G HA2 -0.269 3.692 3.960 0.002 0.000 0.628 54 G HA3 -0.269 3.692 3.960 0.002 0.000 0.628 54 G C -0.324 174.588 174.900 0.021 0.000 1.412 54 G CA -0.453 44.660 45.100 0.022 0.000 0.864 54 G HN 0.350 nan 8.290 nan 0.000 0.544 55 K N -0.632 119.799 120.400 0.052 0.000 2.436 55 K HA 0.371 4.692 4.320 0.002 0.000 0.275 55 K C 0.542 177.153 176.600 0.018 0.000 0.999 55 K CA -0.529 55.766 56.287 0.013 0.000 0.980 55 K CB 0.163 32.687 32.500 0.041 0.000 0.919 55 K HN 0.583 nan 8.250 nan 0.000 0.484 56 F N 4.006 123.834 119.950 -0.204 0.000 2.572 56 F HA -0.032 4.497 4.527 0.002 0.000 0.370 56 F C 0.832 176.648 175.800 0.025 0.000 1.103 56 F CA 0.523 58.411 58.000 -0.186 0.000 1.286 56 F CB 0.420 39.269 39.000 -0.252 0.000 1.105 56 F HN 0.689 nan 8.300 nan 0.000 0.583 57 H N 3.203 121.856 119.070 -0.696 0.000 2.548 57 H HA 0.124 4.681 4.556 0.002 0.000 0.268 57 H C 1.325 176.271 175.328 -0.637 0.000 0.975 57 H CA -0.061 55.670 56.048 -0.528 0.000 1.195 57 H CB 0.307 29.864 29.762 -0.342 0.000 1.397 57 H HN 0.738 nan 8.280 nan 0.000 0.572 58 G N 0.238 108.350 108.800 -1.146 0.000 2.782 58 G HA2 0.265 4.227 3.960 0.002 0.000 0.201 58 G HA3 0.265 4.227 3.960 0.002 0.000 0.201 58 G C -0.183 174.689 174.900 -0.047 0.000 1.374 58 G CA -0.225 44.557 45.100 -0.530 0.000 1.039 58 G HN 0.219 nan 8.290 nan 0.000 0.576 59 T N -3.000 111.665 114.554 0.185 0.000 2.888 59 T HA 0.611 4.962 4.350 0.002 0.000 0.284 59 T C -1.044 173.796 174.700 0.234 0.000 1.017 59 T CA -0.849 61.361 62.100 0.183 0.000 1.022 59 T CB 1.806 70.723 68.868 0.082 0.000 1.013 59 T HN 1.163 nan 8.240 nan 0.000 0.465 60 V N 3.006 123.017 119.914 0.163 0.000 2.711 60 V HA 0.785 4.907 4.120 0.002 0.000 0.304 60 V C -1.528 174.596 176.094 0.051 0.000 1.097 60 V CA -0.660 61.683 62.300 0.072 0.000 0.906 60 V CB 1.539 33.438 31.823 0.126 0.000 1.015 60 V HN 1.353 nan 8.190 nan 0.000 0.427 61 K N 5.318 125.722 120.400 0.007 0.000 2.555 61 K HA 0.940 5.261 4.320 0.002 0.000 0.279 61 K C -1.142 175.455 176.600 -0.005 0.000 0.986 61 K CA -0.574 55.726 56.287 0.021 0.000 0.880 61 K CB 2.262 34.776 32.500 0.024 0.000 1.474 61 K HN 1.016 nan 8.250 nan 0.000 0.433 62 A N 0.950 123.776 122.820 0.011 0.000 2.301 62 A HA 0.508 4.829 4.320 0.002 0.000 0.312 62 A C -0.990 176.589 177.584 -0.008 0.000 1.182 62 A CA -0.358 51.675 52.037 -0.006 0.000 0.826 62 A CB 0.714 19.721 19.000 0.013 0.000 1.134 62 A HN 0.790 nan 8.150 nan 0.000 0.501 63 E N 2.643 122.829 120.200 -0.023 0.000 2.349 63 E HA 0.265 4.616 4.350 0.002 0.000 0.290 63 E C -0.864 175.719 176.600 -0.029 0.000 0.901 63 E CA -0.671 55.718 56.400 -0.019 0.000 0.800 63 E CB 0.457 30.148 29.700 -0.015 0.000 1.303 63 E HN 0.684 nan 8.360 nan 0.000 0.397 64 N N 3.140 121.826 118.700 -0.024 0.000 2.725 64 N HA -0.239 4.502 4.740 0.002 0.000 0.249 64 N C 0.631 176.114 175.510 -0.045 0.000 1.103 64 N CA 1.686 54.718 53.050 -0.030 0.000 0.707 64 N CB -1.332 37.138 38.487 -0.027 0.000 1.043 64 N HN 1.045 nan 8.380 nan 0.000 0.553 65 G N -1.888 106.883 108.800 -0.049 0.000 2.176 65 G HA2 -0.329 3.632 3.960 0.002 0.000 0.253 65 G HA3 -0.329 3.632 3.960 0.002 0.000 0.253 65 G C -0.027 174.813 174.900 -0.099 0.000 0.979 65 G CA 0.781 45.838 45.100 -0.070 0.000 0.641 65 G HN 0.387 nan 8.290 nan 0.000 0.530 66 K N -0.374 119.973 120.400 -0.088 0.000 2.156 66 K HA 0.673 4.994 4.320 0.002 0.000 0.250 66 K C -0.499 176.039 176.600 -0.103 0.000 0.955 66 K CA -1.130 55.093 56.287 -0.106 0.000 0.855 66 K CB 2.269 34.719 32.500 -0.084 0.000 1.101 66 K HN 0.244 nan 8.250 nan 0.000 0.434 67 L N 2.459 123.601 121.223 -0.136 0.000 2.255 67 L HA 0.240 4.582 4.340 0.002 0.000 0.289 67 L C -1.061 175.721 176.870 -0.145 0.000 1.046 67 L CA -0.412 54.335 54.840 -0.155 0.000 0.816 67 L CB 1.006 42.922 42.059 -0.239 0.000 1.197 67 L HN 0.241 nan 8.230 nan 0.000 0.427 68 V N 7.312 127.156 119.914 -0.118 0.000 2.333 68 V HA 0.416 4.538 4.120 0.002 0.000 0.274 68 V C 0.241 176.242 176.094 -0.155 0.000 1.028 68 V CA -0.348 61.892 62.300 -0.100 0.000 0.851 68 V CB 0.928 32.722 31.823 -0.049 0.000 1.000 68 V HN 0.587 nan 8.190 nan 0.000 0.456 69 I N 4.867 125.283 120.570 -0.257 0.000 2.362 69 I HA 0.441 4.612 4.170 0.002 0.000 0.289 69 I C 0.309 176.248 176.117 -0.297 0.000 0.994 69 I CA -0.606 60.419 61.300 -0.459 0.000 1.158 69 I CB 1.437 38.725 38.000 -1.188 0.000 1.315 69 I HN 0.611 nan 8.210 nan 0.000 0.451 70 N N 5.120 123.780 118.700 -0.067 0.000 2.721 70 N HA -0.211 4.531 4.740 0.002 0.000 0.249 70 N C 0.933 176.479 175.510 0.060 0.000 1.072 70 N CA 1.353 54.431 53.050 0.047 0.000 0.710 70 N CB -1.022 37.538 38.487 0.121 0.000 0.993 70 N HN 1.164 nan 8.380 nan 0.000 0.547 71 G N -1.202 107.615 108.800 0.028 0.000 2.179 71 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 71 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 71 G C -0.076 174.853 174.900 0.049 0.000 0.977 71 G CA 0.374 45.496 45.100 0.037 0.000 0.641 71 G HN 0.618 nan 8.290 nan 0.000 0.533 72 N N 2.609 121.357 118.700 0.080 0.000 2.414 72 N HA 0.421 5.163 4.740 0.002 0.000 0.256 72 N C -2.712 172.837 175.510 0.064 0.000 1.029 72 N CA -1.367 51.754 53.050 0.119 0.000 0.948 72 N CB 1.773 40.433 38.487 0.289 0.000 1.102 72 N HN 0.157 nan 8.380 nan 0.000 0.496 73 P HA 0.186 nan 4.420 nan 0.000 0.282 73 P C -0.680 176.613 177.300 -0.011 0.000 1.262 73 P CA 0.150 63.244 63.100 -0.009 0.000 0.773 73 P CB 0.977 32.668 31.700 -0.016 0.000 0.879 74 I N 2.771 123.313 120.570 -0.047 0.000 2.378 74 I HA 0.197 4.369 4.170 0.002 0.000 0.291 74 I C 0.771 176.809 176.117 -0.131 0.000 0.992 74 I CA -0.524 60.740 61.300 -0.061 0.000 1.154 74 I CB 1.609 39.566 38.000 -0.072 0.000 1.315 74 I HN 0.155 nan 8.210 nan 0.000 0.448 75 T N 6.647 121.110 114.554 -0.151 0.000 2.870 75 T HA 0.335 4.686 4.350 0.002 0.000 0.300 75 T C 0.066 174.492 174.700 -0.456 0.000 0.989 75 T CA -0.038 61.874 62.100 -0.313 0.000 1.139 75 T CB 0.418 69.081 68.868 -0.342 0.000 0.920 75 T HN 0.168 nan 8.240 nan 0.000 0.537 76 I N 3.969 124.220 120.570 -0.532 0.000 2.378 76 I HA 0.463 4.635 4.170 0.002 0.000 0.291 76 I C -0.454 175.304 176.117 -0.598 0.000 0.992 76 I CA -0.884 60.141 61.300 -0.459 0.000 1.154 76 I CB 1.012 38.846 38.000 -0.275 0.000 1.315 76 I HN 0.497 nan 8.210 nan 0.000 0.448 77 F N 4.056 123.913 119.950 -0.156 0.000 2.538 77 F HA 0.494 5.023 4.527 0.002 0.000 0.325 77 F C 0.763 176.472 175.800 -0.151 0.000 1.066 77 F CA -0.599 57.287 58.000 -0.191 0.000 0.946 77 F CB 1.435 40.237 39.000 -0.329 0.000 1.199 77 F HN 0.310 nan 8.300 nan 0.000 0.473 78 Q N 1.505 121.343 119.800 0.063 0.000 2.563 78 Q HA 0.191 4.532 4.340 0.002 0.000 0.367 78 Q C -1.034 174.933 176.000 -0.055 0.000 0.845 78 Q CA -0.228 55.563 55.803 -0.020 0.000 1.077 78 Q CB 1.253 29.971 28.738 -0.033 0.000 1.409 78 Q HN 0.558 nan 8.270 nan 0.000 0.396 79 E N 0.567 120.731 120.200 -0.061 0.000 2.175 79 E HA 0.299 4.650 4.350 0.002 0.000 0.278 79 E C 0.640 177.196 176.600 -0.072 0.000 0.969 79 E CA -0.371 55.974 56.400 -0.090 0.000 0.796 79 E CB 1.695 31.304 29.700 -0.152 0.000 1.104 79 E HN 0.178 nan 8.360 nan 0.000 0.395 80 R N 0.701 121.164 120.500 -0.061 0.000 2.161 80 R HA -0.007 4.334 4.340 0.002 0.000 0.213 80 R C 0.258 176.593 176.300 0.059 0.000 1.055 80 R CA 0.413 56.517 56.100 0.006 0.000 0.996 80 R CB 0.354 30.662 30.300 0.013 0.000 0.901 80 R HN 0.351 nan 8.270 nan 0.000 0.456 81 D N 0.619 121.001 120.400 -0.030 0.000 2.396 81 D HA 0.114 4.755 4.640 0.002 0.000 0.225 81 D C -1.933 174.246 176.300 -0.201 0.000 1.121 81 D CA -2.503 51.442 54.000 -0.090 0.000 0.853 81 D CB 1.748 42.504 40.800 -0.073 0.000 1.043 81 D HN -0.174 nan 8.370 nan 0.000 0.500 82 P HA -0.172 nan 4.420 nan 0.000 0.216 82 P C 1.288 178.391 177.300 -0.328 0.000 1.150 82 P CA 1.229 64.051 63.100 -0.462 0.000 0.843 82 P CB 0.160 31.265 31.700 -0.992 0.000 0.787 83 S N -1.046 114.487 115.700 -0.278 0.000 2.474 83 S HA -0.061 4.411 4.470 0.002 0.000 0.235 83 S C 1.521 176.025 174.600 -0.159 0.000 0.997 83 S CA 0.844 58.936 58.200 -0.180 0.000 0.949 83 S CB -0.756 62.361 63.200 -0.138 0.000 0.766 83 S HN 0.227 nan 8.310 nan 0.000 0.517 84 K N 0.490 120.775 120.400 -0.191 0.000 2.374 84 K HA 0.344 4.665 4.320 0.002 0.000 0.196 84 K C -0.188 176.219 176.600 -0.322 0.000 1.023 84 K CA -0.058 56.109 56.287 -0.198 0.000 1.103 84 K CB 0.111 32.519 32.500 -0.153 0.000 0.848 84 K HN 0.447 nan 8.250 nan 0.000 0.528 85 I N 2.595 122.891 120.570 -0.457 0.000 2.436 85 I HA -0.011 4.160 4.170 0.002 0.000 0.289 85 I C 0.155 175.684 176.117 -0.981 0.000 1.083 85 I CA 0.073 60.818 61.300 -0.924 0.000 1.372 85 I CB 0.512 37.762 38.000 -1.250 0.000 1.408 85 I HN -0.126 nan 8.210 nan 0.000 0.516 86 K N 6.323 126.106 120.400 -1.027 0.000 2.480 86 K HA 0.049 4.371 4.320 0.002 0.000 0.241 86 K C 0.303 176.606 176.600 -0.494 0.000 1.261 86 K CA 0.022 55.971 56.287 -0.564 0.000 1.193 86 K CB -0.033 32.313 32.500 -0.256 0.000 1.598 86 K HN 0.622 nan 8.250 nan 0.000 0.278 87 W N 0.573 121.688 121.300 -0.308 0.000 2.325 87 W HA -0.188 4.473 4.660 0.002 0.000 0.299 87 W C 2.256 178.785 176.519 0.017 0.000 1.215 87 W CA 0.918 58.201 57.345 -0.104 0.000 1.244 87 W CB -0.269 29.153 29.460 -0.063 0.000 1.140 87 W HN 0.559 nan 8.180 nan 0.000 0.523 88 G N 0.102 109.026 108.800 0.206 0.000 2.450 88 G HA2 -0.282 3.679 3.960 0.002 0.000 0.220 88 G HA3 -0.282 3.679 3.960 0.002 0.000 0.220 88 G C 0.993 175.971 174.900 0.129 0.000 1.130 88 G CA 1.465 46.650 45.100 0.142 0.000 0.760 88 G HN 0.134 nan 8.290 nan 0.000 0.557 89 D N 0.645 121.127 120.400 0.137 0.000 2.218 89 D HA 0.015 4.656 4.640 0.002 0.000 0.204 89 D C 2.555 178.953 176.300 0.163 0.000 0.976 89 D CA 1.166 55.251 54.000 0.142 0.000 0.853 89 D CB -0.120 40.785 40.800 0.176 0.000 0.939 89 D HN 0.359 nan 8.370 nan 0.000 0.481 90 A N -1.011 121.954 122.820 0.243 0.000 2.220 90 A HA 0.481 4.802 4.320 0.002 0.000 0.211 90 A C 1.757 179.425 177.584 0.141 0.000 1.176 90 A CA 0.921 53.075 52.037 0.195 0.000 0.834 90 A CB 0.109 19.287 19.000 0.296 0.000 0.868 90 A HN 0.214 nan 8.150 nan 0.000 0.488 91 G N -1.492 107.390 108.800 0.138 0.000 2.141 91 G HA2 0.084 4.046 3.960 0.002 0.000 0.242 91 G HA3 0.084 4.046 3.960 0.002 0.000 0.242 91 G C 0.403 175.343 174.900 0.067 0.000 0.982 91 G CA 0.241 45.389 45.100 0.080 0.000 0.662 91 G HN 1.587 nan 8.290 nan 0.000 0.527 92 A N -0.105 122.795 122.820 0.134 0.000 2.491 92 A HA 0.630 4.951 4.320 0.002 0.000 0.261 92 A C 1.084 178.668 177.584 -0.000 0.000 1.101 92 A CA 1.082 53.159 52.037 0.067 0.000 0.772 92 A CB 0.211 19.304 19.000 0.155 0.000 1.043 92 A HN 0.564 nan 8.150 nan 0.000 0.501 93 E N 1.453 121.606 120.200 -0.078 0.000 2.099 93 E HA 0.022 4.374 4.350 0.002 0.000 0.191 93 E C -0.554 176.090 176.600 0.074 0.000 0.962 93 E CA 0.691 57.052 56.400 -0.065 0.000 0.826 93 E CB 0.058 29.617 29.700 -0.234 0.000 0.788 93 E HN 0.754 nan 8.360 nan 0.000 0.461 94 Y N 0.376 120.568 120.300 -0.180 0.000 2.387 94 Y HA 0.446 4.998 4.550 0.002 0.000 0.336 94 Y C -0.050 175.628 175.900 -0.371 0.000 1.067 94 Y CA -1.790 56.175 58.100 -0.225 0.000 1.114 94 Y CB 1.415 39.766 38.460 -0.182 0.000 1.208 94 Y HN -0.277 nan 8.280 nan 0.000 0.458 95 V N 3.479 123.215 119.914 -0.297 0.000 2.540 95 V HA 0.393 4.515 4.120 0.002 0.000 0.302 95 V C -0.613 175.259 176.094 -0.370 0.000 1.035 95 V CA -1.026 60.914 62.300 -0.600 0.000 0.873 95 V CB 2.076 33.234 31.823 -1.108 0.000 0.992 95 V HN 0.481 nan 8.190 nan 0.000 0.428 96 V N 3.822 123.564 119.914 -0.287 0.000 2.368 96 V HA 0.306 4.427 4.120 0.002 0.000 0.266 96 V C 0.208 176.257 176.094 -0.075 0.000 1.045 96 V CA -0.431 61.795 62.300 -0.123 0.000 0.899 96 V CB 1.372 33.166 31.823 -0.048 0.000 1.006 96 V HN 0.910 nan 8.190 nan 0.000 0.470 97 E N 4.291 124.492 120.200 0.001 0.000 1.963 97 E HA 0.222 4.574 4.350 0.002 0.000 0.274 97 E C 0.549 177.260 176.600 0.184 0.000 1.061 97 E CA -0.164 56.322 56.400 0.144 0.000 0.847 97 E CB 0.525 30.365 29.700 0.233 0.000 1.083 97 E HN 0.664 nan 8.360 nan 0.000 0.402 98 S N 1.402 117.221 115.700 0.198 0.000 2.711 98 S HA 0.049 4.520 4.470 0.002 0.000 0.247 98 S C 1.035 175.747 174.600 0.186 0.000 1.079 98 S CA 0.033 58.341 58.200 0.180 0.000 1.050 98 S CB -0.068 63.229 63.200 0.162 0.000 0.885 98 S HN 0.432 nan 8.310 nan 0.000 0.498 99 T N -2.449 112.238 114.554 0.222 0.000 3.035 99 T HA 0.411 4.762 4.350 0.002 0.000 0.259 99 T C 1.808 176.550 174.700 0.071 0.000 1.078 99 T CA 0.998 63.208 62.100 0.183 0.000 1.132 99 T CB -0.542 68.472 68.868 0.243 0.000 0.900 99 T HN 1.335 nan 8.240 nan 0.000 0.480 100 G N 0.696 109.528 108.800 0.054 0.000 2.176 100 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 100 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 100 G C 0.770 175.617 174.900 -0.088 0.000 0.979 100 G CA 0.544 45.644 45.100 -0.000 0.000 0.641 100 G HN 1.532 nan 8.290 nan 0.000 0.530 101 V N -3.620 116.148 119.914 -0.244 0.000 3.380 101 V HA 0.725 4.847 4.120 0.002 0.000 0.307 101 V C 0.411 176.109 176.094 -0.660 0.000 1.434 101 V CA -0.060 61.953 62.300 -0.477 0.000 1.075 101 V CB -0.392 31.047 31.823 -0.640 0.000 0.954 101 V HN 0.381 nan 8.190 nan 0.000 0.444 102 F N 1.425 121.428 119.950 0.089 0.000 2.566 102 F HA 0.419 4.948 4.527 0.002 0.000 0.347 102 F C 1.457 177.306 175.800 0.081 0.000 1.515 102 F CA -0.127 57.920 58.000 0.079 0.000 1.103 102 F CB 0.555 39.612 39.000 0.095 0.000 1.385 102 F HN 0.111 nan 8.300 nan 0.000 0.560 103 T N -3.944 110.708 114.554 0.163 0.000 3.100 103 T HA 0.052 4.404 4.350 0.002 0.000 0.253 103 T C 0.935 175.699 174.700 0.107 0.000 1.118 103 T CA 0.529 62.704 62.100 0.125 0.000 1.058 103 T CB -0.391 68.520 68.868 0.072 0.000 0.953 103 T HN 0.298 nan 8.240 nan 0.000 0.515 104 T N -0.773 113.848 114.554 0.110 0.000 2.918 104 T HA 0.514 4.866 4.350 0.002 0.000 0.283 104 T C 1.378 176.130 174.700 0.086 0.000 1.001 104 T CA -0.889 61.261 62.100 0.083 0.000 1.041 104 T CB 1.236 70.146 68.868 0.070 0.000 1.028 104 T HN 0.043 nan 8.240 nan 0.000 0.511 105 M N 0.284 119.923 119.600 0.065 0.000 2.108 105 M HA -0.092 4.390 4.480 0.002 0.000 0.261 105 M C 2.498 178.829 176.300 0.052 0.000 1.066 105 M CA 1.886 57.222 55.300 0.060 0.000 1.107 105 M CB -0.477 32.151 32.600 0.047 0.000 1.356 105 M HN 0.935 nan 8.290 nan 0.000 0.406 106 E N 0.910 121.138 120.200 0.046 0.000 2.051 106 E HA -0.213 4.138 4.350 0.002 0.000 0.192 106 E C 1.838 178.456 176.600 0.030 0.000 0.991 106 E CA 1.358 57.778 56.400 0.033 0.000 0.799 106 E CB 0.124 29.843 29.700 0.033 0.000 0.748 106 E HN 0.456 nan 8.360 nan 0.000 0.449 107 K N 0.009 120.449 120.400 0.067 0.000 2.057 107 K HA -0.064 4.258 4.320 0.002 0.000 0.206 107 K C 2.170 178.779 176.600 0.015 0.000 1.050 107 K CA 1.023 57.362 56.287 0.086 0.000 0.935 107 K CB -0.101 32.548 32.500 0.249 0.000 0.715 107 K HN 0.125 nan 8.250 nan 0.000 0.439 108 A N 1.124 123.999 122.820 0.091 0.000 1.969 108 A HA -0.045 4.276 4.320 0.002 0.000 0.218 108 A C 2.326 179.944 177.584 0.057 0.000 1.169 108 A CA 1.614 53.721 52.037 0.115 0.000 0.635 108 A CB -0.943 18.156 19.000 0.165 0.000 0.810 108 A HN 0.415 nan 8.150 nan 0.000 0.445 109 G N -0.641 108.176 108.800 0.028 0.000 2.535 109 G HA2 0.080 4.041 3.960 0.002 0.000 0.218 109 G HA3 0.080 4.041 3.960 0.002 0.000 0.218 109 G C 1.487 176.373 174.900 -0.025 0.000 1.122 109 G CA 1.067 46.180 45.100 0.021 0.000 0.769 109 G HN 0.741 nan 8.290 nan 0.000 0.549 110 A N 0.498 123.240 122.820 -0.130 0.000 2.024 110 A HA -0.122 4.200 4.320 0.002 0.000 0.220 110 A C 2.055 179.552 177.584 -0.145 0.000 1.164 110 A CA 1.449 53.370 52.037 -0.193 0.000 0.643 110 A CB -0.597 18.194 19.000 -0.347 0.000 0.806 110 A HN 0.474 nan 8.150 nan 0.000 0.451 111 H N -0.259 118.834 119.070 0.037 0.000 2.491 111 H HA 0.006 4.564 4.556 0.002 0.000 0.290 111 H C 1.837 177.246 175.328 0.135 0.000 1.050 111 H CA 1.295 57.438 56.048 0.159 0.000 1.309 111 H CB -0.203 29.602 29.762 0.071 0.000 1.392 111 H HN 0.475 nan 8.280 nan 0.000 0.554 112 L N 0.390 121.704 121.223 0.152 0.000 2.217 112 L HA -0.150 4.191 4.340 0.002 0.000 0.211 112 L C 2.365 179.286 176.870 0.085 0.000 1.107 112 L CA 0.766 55.667 54.840 0.102 0.000 0.783 112 L CB -0.294 41.801 42.059 0.061 0.000 0.919 112 L HN 0.227 nan 8.230 nan 0.000 0.442 113 Q N 0.052 119.888 119.800 0.059 0.000 2.167 113 Q HA -0.105 4.237 4.340 0.002 0.000 0.202 113 Q C 2.166 178.187 176.000 0.035 0.000 0.970 113 Q CA 1.341 57.159 55.803 0.026 0.000 0.855 113 Q CB -0.305 28.426 28.738 -0.012 0.000 0.911 113 Q HN 0.575 nan 8.270 nan 0.000 0.438 114 G N -0.641 108.205 108.800 0.077 0.000 2.920 114 G HA2 0.202 4.164 3.960 0.002 0.000 0.208 114 G HA3 0.202 4.164 3.960 0.002 0.000 0.208 114 G C 0.847 175.816 174.900 0.114 0.000 1.159 114 G CA 0.447 45.576 45.100 0.050 0.000 0.784 114 G HN 0.490 nan 8.290 nan 0.000 0.535 115 G N -1.424 107.458 108.800 0.137 0.000 2.255 115 G HA2 0.163 4.125 3.960 0.002 0.000 0.196 115 G HA3 0.163 4.125 3.960 0.002 0.000 0.196 115 G C 0.596 175.576 174.900 0.132 0.000 0.998 115 G CA 0.121 45.295 45.100 0.123 0.000 0.656 115 G HN 1.209 nan 8.290 nan 0.000 0.490 116 A N 0.325 123.242 122.820 0.161 0.000 2.425 116 A HA 0.632 4.954 4.320 0.002 0.000 0.242 116 A C 1.400 179.017 177.584 0.056 0.000 1.077 116 A CA 1.027 53.093 52.037 0.049 0.000 0.781 116 A CB 0.468 19.400 19.000 -0.114 0.000 1.020 116 A HN 0.149 nan 8.150 nan 0.000 0.494 117 K N 0.669 121.108 120.400 0.064 0.000 2.244 117 K HA 0.140 4.462 4.320 0.002 0.000 0.200 117 K C 0.474 177.113 176.600 0.064 0.000 1.052 117 K CA 0.988 57.326 56.287 0.085 0.000 0.980 117 K CB 0.188 32.764 32.500 0.126 0.000 0.838 117 K HN 0.743 nan 8.250 nan 0.000 0.481 118 R N 0.037 120.562 120.500 0.041 0.000 2.740 118 R HA 0.536 4.877 4.340 0.002 0.000 0.273 118 R C -1.200 175.016 176.300 -0.139 0.000 0.998 118 R CA -0.705 55.341 56.100 -0.089 0.000 0.900 118 R CB 2.532 32.643 30.300 -0.314 0.000 1.223 118 R HN -0.252 nan 8.270 nan 0.000 0.466 119 V N 2.797 122.641 119.914 -0.118 0.000 2.588 119 V HA 0.484 4.605 4.120 0.002 0.000 0.304 119 V C -0.869 175.172 176.094 -0.088 0.000 1.042 119 V CA -0.799 61.441 62.300 -0.100 0.000 0.877 119 V CB 1.984 33.817 31.823 0.017 0.000 0.996 119 V HN 0.517 nan 8.190 nan 0.000 0.425 120 I N 5.329 125.837 120.570 -0.102 0.000 2.382 120 I HA 0.438 4.609 4.170 0.002 0.000 0.285 120 I C -0.073 176.052 176.117 0.014 0.000 1.007 120 I CA -0.019 61.245 61.300 -0.061 0.000 1.142 120 I CB 1.362 39.293 38.000 -0.115 0.000 1.289 120 I HN 0.409 nan 8.210 nan 0.000 0.453 121 I N 4.920 125.532 120.570 0.071 0.000 2.416 121 I HA 0.103 4.274 4.170 0.002 0.000 0.288 121 I C 0.958 177.164 176.117 0.148 0.000 1.051 121 I CA -0.057 61.313 61.300 0.117 0.000 1.375 121 I CB 0.933 39.009 38.000 0.126 0.000 1.407 121 I HN 0.681 nan 8.210 nan 0.000 0.516 122 S N 5.165 120.973 115.700 0.180 0.000 2.815 122 S HA 0.628 5.099 4.470 0.002 0.000 0.254 122 S C 0.079 174.840 174.600 0.267 0.000 1.197 122 S CA -0.327 58.058 58.200 0.308 0.000 1.216 122 S CB -0.289 63.098 63.200 0.312 0.000 0.871 122 S HN 0.770 nan 8.310 nan 0.000 0.473 123 A N 0.732 123.671 122.820 0.199 0.000 2.566 123 A HA 0.762 5.083 4.320 0.002 0.000 0.290 123 A C -3.366 174.272 177.584 0.091 0.000 1.071 123 A CA -1.529 50.562 52.037 0.091 0.000 0.658 123 A CB 0.098 19.125 19.000 0.045 0.000 1.285 123 A HN 0.306 nan 8.150 nan 0.000 0.427 124 P HA 0.370 nan 4.420 nan 0.000 0.272 124 P C -0.414 176.907 177.300 0.035 0.000 1.223 124 P CA 0.119 63.240 63.100 0.036 0.000 0.784 124 P CB 1.040 32.745 31.700 0.009 0.000 0.923 125 S N 0.683 116.400 115.700 0.028 0.000 2.526 125 S HA 0.585 5.056 4.470 0.002 0.000 0.293 125 S C 0.955 175.562 174.600 0.013 0.000 1.092 125 S CA -0.260 57.958 58.200 0.031 0.000 0.980 125 S CB 1.030 64.257 63.200 0.045 0.000 1.048 125 S HN 0.343 nan 8.310 nan 0.000 0.483 126 A N 2.509 125.338 122.820 0.015 0.000 1.969 126 A HA 0.003 4.324 4.320 0.002 0.000 0.218 126 A C 1.299 178.885 177.584 0.003 0.000 1.169 126 A CA 1.982 54.023 52.037 0.005 0.000 0.635 126 A CB -0.388 18.617 19.000 0.009 0.000 0.810 126 A HN 0.919 nan 8.150 nan 0.000 0.445 127 D N -2.186 118.220 120.400 0.011 0.000 2.449 127 D HA 0.320 4.961 4.640 0.002 0.000 0.255 127 D C 0.571 176.878 176.300 0.011 0.000 1.121 127 D CA 0.468 54.473 54.000 0.008 0.000 0.830 127 D CB -0.728 40.080 40.800 0.014 0.000 1.280 127 D HN 0.290 nan 8.370 nan 0.000 0.522 128 A N 1.622 124.456 122.820 0.024 0.000 2.440 128 A HA 0.516 4.837 4.320 0.002 0.000 0.251 128 A C -2.397 175.190 177.584 0.005 0.000 1.089 128 A CA -0.939 51.121 52.037 0.039 0.000 0.779 128 A CB -0.114 18.926 19.000 0.066 0.000 1.022 128 A HN -0.037 nan 8.150 nan 0.000 0.492 129 P HA 0.097 nan 4.420 nan 0.000 0.262 129 P C -0.421 176.717 177.300 -0.270 0.000 1.182 129 P CA 0.791 63.811 63.100 -0.133 0.000 0.761 129 P CB 0.299 31.997 31.700 -0.002 0.000 0.795 130 M N 3.380 122.706 119.600 -0.456 0.000 2.363 130 M HA 0.501 4.982 4.480 0.002 0.000 0.343 130 M C -0.566 175.299 176.300 -0.726 0.000 1.165 130 M CA -0.188 54.889 55.300 -0.372 0.000 1.046 130 M CB 0.914 33.414 32.600 -0.167 0.000 1.648 130 M HN 0.192 nan 8.290 nan 0.000 0.452 131 F N 0.815 120.792 119.950 0.044 0.000 2.576 131 F HA 0.690 5.219 4.527 0.003 0.000 0.313 131 F C -0.624 175.192 175.800 0.027 0.000 1.078 131 F CA -0.972 57.052 58.000 0.041 0.000 0.921 131 F CB 1.817 40.846 39.000 0.048 0.000 1.232 131 F HN 0.111 nan 8.300 nan 0.000 0.459 132 V N 4.000 124.044 119.914 0.216 0.000 2.482 132 V HA 0.298 4.419 4.120 0.002 0.000 0.295 132 V C -0.200 175.975 176.094 0.136 0.000 1.026 132 V CA -0.899 61.476 62.300 0.126 0.000 0.856 132 V CB 1.641 33.514 31.823 0.083 0.000 1.001 132 V HN 0.615 nan 8.190 nan 0.000 0.424 133 M N 3.380 123.008 119.600 0.047 0.000 2.260 133 M HA 0.214 4.695 4.480 0.002 0.000 0.348 133 M C 1.462 177.809 176.300 0.077 0.000 1.342 133 M CA 1.500 56.776 55.300 -0.039 0.000 1.040 133 M CB -0.491 31.992 32.600 -0.195 0.000 1.810 133 M HN 1.108 nan 8.290 nan 0.000 0.453 134 G N 2.726 111.693 108.800 0.278 0.000 2.217 134 G HA2 -0.205 3.757 3.960 0.002 0.000 0.246 134 G HA3 -0.205 3.757 3.960 0.002 0.000 0.246 134 G C 0.524 175.511 174.900 0.144 0.000 0.990 134 G CA 0.297 45.514 45.100 0.196 0.000 0.627 134 G HN 0.543 nan 8.290 nan 0.000 0.522 135 V N 0.553 120.554 119.914 0.145 0.000 2.996 135 V HA 0.250 4.371 4.120 0.002 0.000 0.235 135 V C 1.439 177.561 176.094 0.047 0.000 1.205 135 V CA 1.738 64.082 62.300 0.074 0.000 1.225 135 V CB 0.401 32.261 31.823 0.063 0.000 0.995 135 V HN 0.731 nan 8.190 nan 0.000 0.484 136 N N 0.069 118.821 118.700 0.087 0.000 2.193 136 N HA -0.001 4.740 4.740 0.002 0.000 0.236 136 N C 1.001 176.613 175.510 0.171 0.000 1.347 136 N CA 0.499 53.599 53.050 0.083 0.000 0.812 136 N CB -0.784 37.766 38.487 0.106 0.000 1.297 136 N HN 0.671 nan 8.380 nan 0.000 0.499 137 H N -0.134 118.981 119.070 0.075 0.000 2.489 137 H HA 0.162 4.720 4.556 0.002 0.000 0.293 137 H C 0.954 176.190 175.328 -0.154 0.000 1.066 137 H CA 1.387 57.387 56.048 -0.079 0.000 1.305 137 H CB -0.003 29.574 29.762 -0.309 0.000 1.386 137 H HN 0.291 nan 8.280 nan 0.000 0.551 138 E N 0.554 120.426 120.200 -0.547 0.000 2.478 138 E HA -0.061 4.290 4.350 0.002 0.000 0.198 138 E C 1.193 177.803 176.600 0.017 0.000 1.046 138 E CA 0.158 56.423 56.400 -0.225 0.000 0.870 138 E CB 0.174 29.713 29.700 -0.269 0.000 0.818 138 E HN 0.391 nan 8.360 nan 0.000 0.527 139 K N 0.314 120.770 120.400 0.093 0.000 2.486 139 K HA -0.030 4.291 4.320 0.002 0.000 0.194 139 K C 0.370 177.109 176.600 0.231 0.000 1.033 139 K CA 0.106 56.511 56.287 0.196 0.000 1.004 139 K CB -0.277 32.398 32.500 0.291 0.000 0.798 139 K HN 0.175 nan 8.250 nan 0.000 0.495 140 Y N 2.581 122.840 120.300 -0.069 0.000 2.397 140 Y HA 0.088 4.639 4.550 0.002 0.000 0.335 140 Y C -0.185 175.669 175.900 -0.077 0.000 1.213 140 Y CA -0.777 57.144 58.100 -0.299 0.000 1.391 140 Y CB 0.548 38.643 38.460 -0.608 0.000 1.293 140 Y HN 0.161 nan 8.280 nan 0.000 0.557 141 D N 1.685 121.428 120.400 -1.095 0.000 2.583 141 D HA 0.212 4.854 4.640 0.002 0.000 0.248 141 D C -0.397 175.331 176.300 -0.952 0.000 1.209 141 D CA -0.785 52.751 54.000 -0.774 0.000 0.848 141 D CB 0.611 41.224 40.800 -0.312 0.000 1.431 141 D HN 0.412 nan 8.370 nan 0.000 0.436 142 N N -0.122 118.295 118.700 -0.472 0.000 2.513 142 N HA -0.150 4.592 4.740 0.002 0.000 0.187 142 N C 1.413 176.819 175.510 -0.174 0.000 1.056 142 N CA 1.275 54.175 53.050 -0.250 0.000 0.907 142 N CB -0.307 38.121 38.487 -0.098 0.000 0.954 142 N HN 0.597 nan 8.380 nan 0.000 0.445 143 S N -0.138 115.448 115.700 -0.190 0.000 2.489 143 S HA 0.030 4.501 4.470 0.002 0.000 0.228 143 S C 0.819 175.377 174.600 -0.069 0.000 0.995 143 S CA -0.015 58.125 58.200 -0.099 0.000 0.934 143 S CB -0.251 62.902 63.200 -0.078 0.000 0.771 143 S HN 0.174 nan 8.310 nan 0.000 0.522 144 L N 2.119 123.274 121.223 -0.113 0.000 2.283 144 L HA 0.386 4.728 4.340 0.002 0.000 0.287 144 L C 0.965 177.879 176.870 0.073 0.000 1.073 144 L CA -0.642 54.205 54.840 0.011 0.000 0.822 144 L CB 0.763 42.868 42.059 0.077 0.000 1.186 144 L HN 0.047 nan 8.230 nan 0.000 0.436 145 K N 3.730 124.163 120.400 0.055 0.000 2.334 145 K HA 0.366 4.688 4.320 0.002 0.000 0.195 145 K C 0.311 176.931 176.600 0.034 0.000 1.045 145 K CA 0.600 56.911 56.287 0.039 0.000 1.004 145 K CB 0.842 33.360 32.500 0.030 0.000 0.837 145 K HN 0.478 nan 8.250 nan 0.000 0.510 146 I N 2.462 123.072 120.570 0.066 0.000 2.468 146 I HA 0.363 4.534 4.170 0.002 0.000 0.285 146 I C -0.288 175.899 176.117 0.118 0.000 1.039 146 I CA -0.892 60.450 61.300 0.070 0.000 1.074 146 I CB 1.580 39.621 38.000 0.068 0.000 1.228 146 I HN -0.100 nan 8.210 nan 0.000 0.436 147 I N 1.866 122.510 120.570 0.123 0.000 3.239 147 I HA 0.783 4.954 4.170 0.002 0.000 0.314 147 I C -0.697 175.516 176.117 0.160 0.000 1.126 147 I CA -0.677 60.751 61.300 0.214 0.000 0.973 147 I CB 2.386 40.608 38.000 0.370 0.000 1.252 147 I HN 0.456 nan 8.210 nan 0.000 0.463 148 S N 1.140 116.952 115.700 0.188 0.000 2.513 148 S HA 0.417 4.888 4.470 0.002 0.000 0.299 148 S C -0.292 174.412 174.600 0.173 0.000 1.087 148 S CA -0.590 57.695 58.200 0.142 0.000 1.012 148 S CB 1.452 64.706 63.200 0.090 0.000 1.044 148 S HN 0.776 nan 8.310 nan 0.000 0.485 149 N N 2.599 121.396 118.700 0.161 0.000 2.279 149 N HA 0.463 5.205 4.740 0.002 0.000 0.226 149 N C 0.529 176.178 175.510 0.231 0.000 1.126 149 N CA 0.717 53.848 53.050 0.136 0.000 0.846 149 N CB -0.079 38.387 38.487 -0.034 0.000 1.050 149 N HN 1.029 nan 8.380 nan 0.000 0.502 150 A N -0.645 122.293 122.820 0.198 0.000 5.953 150 A HA -0.178 4.144 4.320 0.002 0.000 0.267 150 A C 0.296 178.018 177.584 0.229 0.000 2.116 150 A CA 0.708 52.846 52.037 0.168 0.000 0.711 150 A CB -2.070 17.005 19.000 0.125 0.000 1.100 150 A HN 0.820 nan 8.150 nan 0.000 0.364 151 S N -1.651 114.126 115.700 0.129 0.000 2.704 151 S HA 0.544 5.015 4.470 0.002 0.000 0.305 151 S C 1.382 175.993 174.600 0.017 0.000 1.107 151 S CA 0.227 58.407 58.200 -0.032 0.000 0.993 151 S CB 1.008 64.183 63.200 -0.041 0.000 1.110 151 S HN 2.394 nan 8.310 nan 0.000 0.534 152 C N 0.011 119.230 119.300 -0.136 0.000 2.432 152 C HA -0.019 4.442 4.460 0.002 0.000 0.277 152 C C 2.531 177.541 174.990 0.035 0.000 1.249 152 C CA 1.349 60.440 59.018 0.122 0.000 1.725 152 C CB -2.296 25.592 27.740 0.248 0.000 2.028 152 C HN 0.900 nan 8.230 nan 0.000 0.477 153 T N 1.258 115.833 114.554 0.034 0.000 2.746 153 T HA -0.131 4.220 4.350 0.002 0.000 0.267 153 T C 1.852 176.438 174.700 -0.191 0.000 1.039 153 T CA 2.385 64.383 62.100 -0.170 0.000 1.142 153 T CB -0.695 68.206 68.868 0.055 0.000 0.866 153 T HN 0.706 nan 8.240 nan 0.000 0.444 154 T N 2.269 116.784 114.554 -0.063 0.000 2.821 154 T HA -0.053 4.298 4.350 0.002 0.000 0.267 154 T C 1.958 176.639 174.700 -0.033 0.000 1.046 154 T CA 0.699 62.776 62.100 -0.039 0.000 1.139 154 T CB -0.278 68.591 68.868 0.003 0.000 0.871 154 T HN 0.369 nan 8.240 nan 0.000 0.454 155 N N 0.384 119.088 118.700 0.006 0.000 2.381 155 N HA -0.068 4.673 4.740 0.002 0.000 0.182 155 N C 2.043 177.526 175.510 -0.046 0.000 1.025 155 N CA 0.640 53.711 53.050 0.034 0.000 0.888 155 N CB -0.203 38.374 38.487 0.150 0.000 0.965 155 N HN 0.398 nan 8.380 nan 0.000 0.438 156 C N 0.062 119.234 119.300 -0.214 0.000 2.522 156 C HA 0.121 4.583 4.460 0.002 0.000 0.280 156 C C 2.610 177.504 174.990 -0.160 0.000 1.303 156 C CA 0.001 58.847 59.018 -0.287 0.000 1.709 156 C CB -1.018 26.214 27.740 -0.846 0.000 2.071 156 C HN 0.320 nan 8.230 nan 0.000 0.492 157 L N 2.209 123.335 121.223 -0.162 0.000 2.072 157 L HA 0.188 4.529 4.340 0.002 0.000 0.205 157 L C 2.640 179.492 176.870 -0.029 0.000 1.079 157 L CA 2.457 57.251 54.840 -0.077 0.000 0.752 157 L CB -1.073 40.943 42.059 -0.072 0.000 0.906 157 L HN 0.379 nan 8.230 nan 0.000 0.436 158 A N 0.219 123.024 122.820 -0.026 0.000 1.892 158 A HA -0.139 4.182 4.320 0.002 0.000 0.218 158 A C 0.117 177.710 177.584 0.015 0.000 1.188 158 A CA 2.115 54.150 52.037 -0.003 0.000 0.631 158 A CB -2.087 16.916 19.000 0.004 0.000 0.822 158 A HN 0.439 nan 8.150 nan 0.000 0.447 159 P HA -0.126 nan 4.420 nan 0.000 0.216 159 P C 1.669 178.990 177.300 0.035 0.000 1.153 159 P CA 0.894 64.016 63.100 0.037 0.000 0.848 159 P CB -0.055 31.675 31.700 0.051 0.000 0.787 160 L N -0.215 121.031 121.223 0.038 0.000 2.027 160 L HA -0.041 4.301 4.340 0.002 0.000 0.206 160 L C 2.226 179.124 176.870 0.047 0.000 1.074 160 L CA 2.022 56.891 54.840 0.049 0.000 0.745 160 L CB -1.591 40.517 42.059 0.082 0.000 0.898 160 L HN -0.129 nan 8.230 nan 0.000 0.433 161 A N -0.370 122.475 122.820 0.043 0.000 1.940 161 A HA -0.287 4.034 4.320 0.002 0.000 0.219 161 A C 2.447 180.075 177.584 0.072 0.000 1.176 161 A CA 2.058 54.126 52.037 0.052 0.000 0.631 161 A CB -0.686 18.325 19.000 0.018 0.000 0.814 161 A HN 0.560 nan 8.150 nan 0.000 0.446 162 K N -0.226 120.204 120.400 0.050 0.000 2.026 162 K HA -0.116 4.206 4.320 0.002 0.000 0.208 162 K C 1.779 178.403 176.600 0.040 0.000 1.048 162 K CA 1.838 58.159 56.287 0.057 0.000 0.929 162 K CB -0.323 32.198 32.500 0.034 0.000 0.713 162 K HN 0.219 nan 8.250 nan 0.000 0.439 163 V N 1.812 121.731 119.914 0.009 0.000 2.307 163 V HA -0.250 3.871 4.120 0.002 0.000 0.245 163 V C 2.429 178.495 176.094 -0.046 0.000 1.045 163 V CA 1.352 63.627 62.300 -0.042 0.000 1.024 163 V CB -0.402 31.384 31.823 -0.061 0.000 0.651 163 V HN 0.343 nan 8.190 nan 0.000 0.449 164 I N 0.044 120.641 120.570 0.046 0.000 2.226 164 I HA -0.219 3.952 4.170 0.002 0.000 0.245 164 I C 2.428 178.631 176.117 0.143 0.000 1.100 164 I CA 2.073 63.469 61.300 0.160 0.000 1.374 164 I CB -1.472 36.646 38.000 0.197 0.000 1.057 164 I HN 0.434 nan 8.210 nan 0.000 0.413 165 H N 1.456 120.542 119.070 0.027 0.000 2.326 165 H HA -0.138 4.419 4.556 0.003 0.000 0.301 165 H C 1.760 177.060 175.328 -0.047 0.000 1.081 165 H CA 1.853 57.910 56.048 0.015 0.000 1.334 165 H CB -0.040 29.729 29.762 0.012 0.000 1.385 165 H HN 0.180 nan 8.280 nan 0.000 0.504 166 D N -0.300 120.031 120.400 -0.115 0.000 2.149 166 D HA -0.153 4.489 4.640 0.002 0.000 0.198 166 D C 1.610 177.729 176.300 -0.302 0.000 0.990 166 D CA 1.071 54.950 54.000 -0.201 0.000 0.839 166 D CB -0.097 40.628 40.800 -0.125 0.000 0.948 166 D HN 0.504 nan 8.370 nan 0.000 0.460 167 N N -1.032 117.413 118.700 -0.424 0.000 2.368 167 N HA 0.003 4.745 4.740 0.002 0.000 0.178 167 N C 1.066 176.080 175.510 -0.827 0.000 1.021 167 N CA 0.552 53.154 53.050 -0.746 0.000 0.875 167 N CB 0.203 37.974 38.487 -1.194 0.000 1.020 167 N HN 0.197 nan 8.380 nan 0.000 0.433 168 F N -0.092 119.819 119.950 -0.064 0.000 2.752 168 F HA 0.385 4.913 4.527 0.002 0.000 0.310 168 F C 1.018 176.797 175.800 -0.036 0.000 1.097 168 F CA -0.147 57.833 58.000 -0.034 0.000 1.238 168 F CB 0.119 39.121 39.000 0.003 0.000 1.061 168 F HN -0.129 nan 8.300 nan 0.000 0.591 169 G N 2.271 111.090 108.800 0.031 0.000 3.396 169 G HA2 -0.208 3.753 3.960 0.002 0.000 0.682 169 G HA3 -0.208 3.753 3.960 0.002 0.000 0.682 169 G C -0.711 174.340 174.900 0.252 0.000 0.924 169 G CA -0.853 44.250 45.100 0.005 0.000 0.770 169 G HN 0.203 nan 8.290 nan 0.000 0.484 170 I N 3.181 124.039 120.570 0.480 0.000 2.304 170 I HA 0.163 4.334 4.170 0.002 0.000 0.291 170 I C 1.715 177.954 176.117 0.202 0.000 1.018 170 I CA -0.861 60.610 61.300 0.285 0.000 1.260 170 I CB 1.348 39.469 38.000 0.202 0.000 1.390 170 I HN 0.338 nan 8.210 nan 0.000 0.475 171 V N 5.571 125.581 119.914 0.159 0.000 2.346 171 V HA -0.080 4.042 4.120 0.002 0.000 0.244 171 V C 0.676 176.823 176.094 0.088 0.000 1.037 171 V CA 1.370 63.739 62.300 0.115 0.000 1.029 171 V CB -0.595 31.289 31.823 0.102 0.000 0.663 171 V HN 0.916 nan 8.190 nan 0.000 0.454 172 E N -1.143 119.118 120.200 0.103 0.000 2.380 172 E HA 0.597 4.948 4.350 0.002 0.000 0.281 172 E C -0.683 175.979 176.600 0.104 0.000 0.999 172 E CA -0.536 55.914 56.400 0.083 0.000 0.800 172 E CB 1.971 31.718 29.700 0.077 0.000 1.228 172 E HN 0.153 nan 8.360 nan 0.000 0.436 173 G N 1.448 110.292 108.800 0.074 0.000 2.733 173 G HA2 0.577 4.538 3.960 0.002 0.000 0.297 173 G HA3 0.577 4.538 3.960 0.002 0.000 0.297 173 G C -1.569 173.360 174.900 0.049 0.000 1.422 173 G CA -0.812 44.331 45.100 0.071 0.000 0.942 173 G HN 0.359 nan 8.290 nan 0.000 0.510 174 L N 2.130 123.382 121.223 0.048 0.000 2.381 174 L HA 0.629 4.971 4.340 0.002 0.000 0.274 174 L C -0.054 176.826 176.870 0.015 0.000 0.988 174 L CA -0.711 54.148 54.840 0.031 0.000 0.824 174 L CB 2.297 44.384 42.059 0.046 0.000 1.263 174 L HN 0.491 nan 8.230 nan 0.000 0.410 175 M N 2.500 122.102 119.600 0.004 0.000 2.436 175 M HA 0.547 5.029 4.480 0.002 0.000 0.331 175 M C -1.272 175.028 176.300 -0.001 0.000 1.135 175 M CA -0.056 55.244 55.300 -0.001 0.000 0.987 175 M CB 2.052 34.647 32.600 -0.007 0.000 1.687 175 M HN 0.501 nan 8.290 nan 0.000 0.445 176 T N 2.302 116.865 114.554 0.015 0.000 2.848 176 T HA 0.424 4.775 4.350 0.002 0.000 0.285 176 T C -0.935 173.802 174.700 0.063 0.000 0.995 176 T CA -0.381 61.742 62.100 0.038 0.000 0.970 176 T CB 1.666 70.597 68.868 0.105 0.000 0.976 176 T HN 0.723 nan 8.240 nan 0.000 0.441 177 T N 2.436 117.043 114.554 0.090 0.000 2.792 177 T HA 0.545 4.896 4.350 0.002 0.000 0.280 177 T C -0.706 174.108 174.700 0.190 0.000 0.990 177 T CA -0.496 61.695 62.100 0.151 0.000 0.960 177 T CB 0.575 69.588 68.868 0.241 0.000 0.939 177 T HN 0.312 nan 8.240 nan 0.000 0.439 178 V N 7.360 127.363 119.914 0.148 0.000 2.334 178 V HA 0.354 4.476 4.120 0.002 0.000 0.267 178 V C 0.191 176.359 176.094 0.123 0.000 1.040 178 V CA -0.687 61.708 62.300 0.158 0.000 0.866 178 V CB 0.361 32.222 31.823 0.064 0.000 1.019 178 V HN 0.810 nan 8.190 nan 0.000 0.468 179 H N 3.527 122.634 119.070 0.062 0.000 2.492 179 H HA 0.697 5.255 4.556 0.003 0.000 0.345 179 H C 0.079 175.415 175.328 0.013 0.000 1.136 179 H CA -0.217 55.837 56.048 0.011 0.000 1.202 179 H CB 2.158 31.944 29.762 0.040 0.000 1.524 179 H HN 0.691 nan 8.280 nan 0.000 0.506 180 A N 4.549 127.364 122.820 -0.008 0.000 2.406 180 A HA 0.258 4.579 4.320 0.002 0.000 0.243 180 A C 0.843 178.564 177.584 0.229 0.000 1.082 180 A CA -0.403 51.677 52.037 0.071 0.000 0.786 180 A CB -0.251 18.724 19.000 -0.041 0.000 1.029 180 A HN 0.736 nan 8.150 nan 0.000 0.495 181 I N -0.670 119.977 120.570 0.127 0.000 2.938 181 I HA 0.535 4.707 4.170 0.002 0.000 0.285 181 I C 0.403 176.585 176.117 0.108 0.000 1.182 181 I CA 0.141 61.505 61.300 0.108 0.000 1.388 181 I CB 0.648 38.687 38.000 0.065 0.000 1.390 181 I HN 0.736 nan 8.210 nan 0.000 0.600 182 T N 0.997 115.598 114.554 0.078 0.000 2.831 182 T HA 0.635 4.986 4.350 0.002 0.000 0.287 182 T C 0.770 175.494 174.700 0.040 0.000 1.070 182 T CA -0.345 61.794 62.100 0.066 0.000 1.010 182 T CB 1.432 70.334 68.868 0.055 0.000 1.264 182 T HN 0.775 nan 8.240 nan 0.000 0.532 183 A N 0.523 123.365 122.820 0.036 0.000 2.131 183 A HA 0.018 4.339 4.320 0.002 0.000 0.220 183 A C 2.273 179.867 177.584 0.016 0.000 1.158 183 A CA 2.135 54.189 52.037 0.028 0.000 0.665 183 A CB -1.657 17.360 19.000 0.030 0.000 0.795 183 A HN 1.142 nan 8.150 nan 0.000 0.460 184 T N -2.549 112.011 114.554 0.010 0.000 3.055 184 T HA 0.050 4.402 4.350 0.002 0.000 0.265 184 T C 0.947 175.651 174.700 0.007 0.000 1.111 184 T CA 0.476 62.578 62.100 0.002 0.000 1.118 184 T CB -0.184 68.678 68.868 -0.009 0.000 0.909 184 T HN 0.596 nan 8.240 nan 0.000 0.501 185 Q N 0.706 120.514 119.800 0.013 0.000 2.316 185 Q HA 0.421 4.763 4.340 0.002 0.000 0.215 185 Q C -0.332 175.678 176.000 0.018 0.000 1.020 185 Q CA -0.655 55.159 55.803 0.018 0.000 0.970 185 Q CB 0.681 29.434 28.738 0.026 0.000 1.187 185 Q HN 0.130 nan 8.270 nan 0.000 0.546 186 K N 0.539 120.950 120.400 0.018 0.000 2.203 186 K HA 0.211 4.532 4.320 0.002 0.000 0.251 186 K C 0.788 177.397 176.600 0.015 0.000 0.944 186 K CA -0.236 56.059 56.287 0.014 0.000 0.829 186 K CB 1.638 34.143 32.500 0.009 0.000 1.125 186 K HN 0.777 nan 8.250 nan 0.000 0.430 187 T N -2.400 112.162 114.554 0.013 0.000 2.857 187 T HA -0.024 4.327 4.350 0.002 0.000 0.266 187 T C 1.227 175.932 174.700 0.010 0.000 1.048 187 T CA 0.755 62.863 62.100 0.013 0.000 1.139 187 T CB -0.313 68.562 68.868 0.013 0.000 0.874 187 T HN 0.437 nan 8.240 nan 0.000 0.455 188 V N -2.083 117.835 119.914 0.006 0.000 3.130 188 V HA 0.572 4.693 4.120 0.002 0.000 0.310 188 V C -1.570 174.523 176.094 -0.002 0.000 1.158 188 V CA -1.634 60.667 62.300 0.002 0.000 1.029 188 V CB 1.584 33.406 31.823 -0.002 0.000 1.057 188 V HN -0.079 nan 8.190 nan 0.000 0.436 189 D N 2.041 122.437 120.400 -0.006 0.000 2.554 189 D HA 0.461 5.103 4.640 0.002 0.000 0.251 189 D C 0.411 176.697 176.300 -0.024 0.000 1.213 189 D CA 1.873 55.865 54.000 -0.014 0.000 0.900 189 D CB 0.492 41.279 40.800 -0.022 0.000 1.135 189 D HN 1.152 nan 8.370 nan 0.000 0.522 190 G N 1.959 110.745 108.800 -0.024 0.000 2.766 190 G HA2 0.583 4.545 3.960 0.002 0.000 0.288 190 G HA3 0.583 4.545 3.960 0.002 0.000 0.288 190 G C -2.883 171.994 174.900 -0.038 0.000 1.408 190 G CA -1.251 43.831 45.100 -0.030 0.000 0.852 190 G HN 0.145 nan 8.290 nan 0.000 0.487 191 P HA 0.345 nan 4.420 nan 0.000 0.267 191 P C -0.391 176.907 177.300 -0.003 0.000 1.205 191 P CA 0.218 63.295 63.100 -0.039 0.000 0.765 191 P CB 1.436 33.117 31.700 -0.032 0.000 0.828 192 S N 2.108 117.822 115.700 0.023 0.000 2.708 192 S HA 0.331 4.802 4.470 0.002 0.000 0.141 192 S C 1.428 176.138 174.600 0.184 0.000 1.349 192 S CA -0.076 58.172 58.200 0.081 0.000 1.206 192 S CB -0.759 62.493 63.200 0.085 0.000 1.603 192 S HN 0.505 nan 8.310 nan 0.000 0.415 193 G N 2.584 111.479 108.800 0.157 0.000 2.503 193 G HA2 -0.210 3.751 3.960 0.002 0.000 0.221 193 G HA3 -0.210 3.751 3.960 0.002 0.000 0.221 193 G C 1.300 176.378 174.900 0.298 0.000 1.131 193 G CA 0.928 46.185 45.100 0.262 0.000 0.756 193 G HN 0.622 nan 8.290 nan 0.000 0.572 194 K N -0.824 119.669 120.400 0.155 0.000 2.243 194 K HA 0.250 4.572 4.320 0.002 0.000 0.201 194 K C 0.253 176.866 176.600 0.022 0.000 1.051 194 K CA 0.324 56.648 56.287 0.062 0.000 0.970 194 K CB 0.200 32.716 32.500 0.028 0.000 0.755 194 K HN 0.236 nan 8.250 nan 0.000 0.465 195 L N 0.520 121.804 121.223 0.101 0.000 2.489 195 L HA 0.195 4.537 4.340 0.002 0.000 0.257 195 L C -0.168 176.831 176.870 0.215 0.000 1.215 195 L CA -0.718 54.164 54.840 0.070 0.000 0.915 195 L CB 0.717 42.794 42.059 0.030 0.000 1.146 195 L HN 0.086 nan 8.230 nan 0.000 0.494 196 W N 1.287 122.581 121.300 -0.010 0.000 2.305 196 W HA -0.151 4.509 4.660 0.001 0.000 0.308 196 W C 2.298 178.815 176.519 -0.003 0.000 1.226 196 W CA 0.999 58.341 57.345 -0.006 0.000 1.253 196 W CB -0.521 28.937 29.460 -0.004 0.000 1.146 196 W HN 0.478 nan 8.180 nan 0.000 0.507 197 R N -0.323 120.314 120.500 0.227 0.000 2.120 197 R HA -0.132 4.210 4.340 0.002 0.000 0.234 197 R C 1.437 177.793 176.300 0.095 0.000 1.123 197 R CA 1.473 57.654 56.100 0.135 0.000 0.975 197 R CB -0.713 29.642 30.300 0.091 0.000 0.866 197 R HN 0.113 nan 8.270 nan 0.000 0.446 198 D N -0.085 120.365 120.400 0.084 0.000 2.310 198 D HA -0.064 4.577 4.640 0.002 0.000 0.212 198 D C 1.721 178.051 176.300 0.051 0.000 0.965 198 D CA 1.056 55.089 54.000 0.055 0.000 0.879 198 D CB -0.187 40.636 40.800 0.038 0.000 0.921 198 D HN 0.410 nan 8.370 nan 0.000 0.510 199 G N 0.142 108.980 108.800 0.063 0.000 2.623 199 G HA2 -0.099 3.862 3.960 0.002 0.000 0.214 199 G HA3 -0.099 3.862 3.960 0.002 0.000 0.214 199 G C 0.923 175.836 174.900 0.021 0.000 1.138 199 G CA -0.208 44.912 45.100 0.034 0.000 0.794 199 G HN 0.043 nan 8.290 nan 0.000 0.535 200 R N 0.838 121.358 120.500 0.033 0.000 2.643 200 R HA 0.217 4.559 4.340 0.002 0.000 0.270 200 R C 0.863 177.177 176.300 0.024 0.000 1.061 200 R CA -0.401 55.715 56.100 0.025 0.000 1.107 200 R CB -0.114 30.209 30.300 0.038 0.000 0.999 200 R HN 0.082 nan 8.270 nan 0.000 0.460 201 G N 0.906 109.716 108.800 0.017 0.000 2.097 201 G HA2 0.073 4.035 3.960 0.002 0.000 0.256 201 G HA3 0.073 4.035 3.960 0.002 0.000 0.256 201 G C 1.047 175.962 174.900 0.024 0.000 1.082 201 G CA 0.384 45.494 45.100 0.017 0.000 0.956 201 G HN 0.703 nan 8.290 nan 0.000 0.420 202 A N 3.077 125.912 122.820 0.026 0.000 2.015 202 A HA 0.026 4.347 4.320 0.002 0.000 0.219 202 A C 2.285 179.887 177.584 0.030 0.000 1.163 202 A CA 1.052 53.108 52.037 0.032 0.000 0.646 202 A CB -0.083 18.937 19.000 0.033 0.000 0.806 202 A HN 0.571 nan 8.150 nan 0.000 0.448 203 L N -0.839 120.398 121.223 0.023 0.000 2.240 203 L HA -0.059 4.283 4.340 0.002 0.000 0.211 203 L C 2.443 179.323 176.870 0.016 0.000 1.106 203 L CA 1.514 56.365 54.840 0.018 0.000 0.793 203 L CB -0.412 41.655 42.059 0.014 0.000 0.927 203 L HN 0.413 nan 8.230 nan 0.000 0.446 204 Q N -1.018 118.792 119.800 0.017 0.000 2.402 204 Q HA 0.094 4.435 4.340 0.002 0.000 0.206 204 Q C -0.059 175.951 176.000 0.018 0.000 0.919 204 Q CA 0.274 56.086 55.803 0.014 0.000 0.923 204 Q CB 0.287 29.032 28.738 0.012 0.000 1.048 204 Q HN 0.528 nan 8.270 nan 0.000 0.515 205 N N -0.315 118.401 118.700 0.026 0.000 2.328 205 N HA 0.446 5.188 4.740 0.002 0.000 0.299 205 N C -1.298 174.239 175.510 0.046 0.000 1.179 205 N CA -0.574 52.497 53.050 0.034 0.000 0.793 205 N CB 2.116 40.629 38.487 0.043 0.000 1.366 205 N HN -0.071 nan 8.380 nan 0.000 0.493 206 I N 1.890 122.489 120.570 0.048 0.000 2.315 206 I HA 0.351 4.523 4.170 0.002 0.000 0.291 206 I C -0.645 175.550 176.117 0.130 0.000 1.006 206 I CA -0.350 60.991 61.300 0.068 0.000 1.265 206 I CB 0.633 38.631 38.000 -0.003 0.000 1.387 206 I HN 0.313 nan 8.210 nan 0.000 0.475 207 I N 8.586 129.262 120.570 0.176 0.000 2.410 207 I HA 0.335 4.506 4.170 0.002 0.000 0.286 207 I C -2.432 173.794 176.117 0.182 0.000 1.009 207 I CA -2.075 59.321 61.300 0.160 0.000 1.111 207 I CB 1.779 39.837 38.000 0.097 0.000 1.262 207 I HN 0.218 nan 8.210 nan 0.000 0.443 208 P HA 0.281 nan 4.420 nan 0.000 0.271 208 P C -0.906 176.342 177.300 -0.086 0.000 1.216 208 P CA -0.130 62.937 63.100 -0.055 0.000 0.776 208 P CB 0.990 32.671 31.700 -0.031 0.000 0.881 209 A N 1.951 124.668 122.820 -0.172 0.000 2.549 209 A HA 0.610 4.931 4.320 0.002 0.000 0.297 209 A C -0.469 177.029 177.584 -0.144 0.000 1.061 209 A CA -0.442 51.524 52.037 -0.118 0.000 0.690 209 A CB 1.042 19.990 19.000 -0.086 0.000 1.287 209 A HN 0.351 nan 8.150 nan 0.000 0.402 210 S N 0.246 115.880 115.700 -0.109 0.000 2.601 210 S HA 0.733 5.204 4.470 0.002 0.000 0.271 210 S C 0.103 174.648 174.600 -0.091 0.000 1.305 210 S CA 0.007 58.145 58.200 -0.102 0.000 1.022 210 S CB 1.213 64.363 63.200 -0.084 0.000 0.940 210 S HN 1.119 nan 8.310 nan 0.000 0.525 211 T N 0.032 114.538 114.554 -0.081 0.000 3.193 211 T HA 0.508 4.859 4.350 0.002 0.000 0.332 211 T C 0.478 175.145 174.700 -0.054 0.000 1.208 211 T CA -0.348 61.712 62.100 -0.068 0.000 1.080 211 T CB 0.920 69.749 68.868 -0.065 0.000 1.180 211 T HN 0.619 nan 8.240 nan 0.000 0.469 212 G N 1.703 110.475 108.800 -0.046 0.000 3.284 212 G HA2 0.422 4.384 3.960 0.002 0.000 0.236 212 G HA3 0.422 4.384 3.960 0.002 0.000 0.236 212 G C 1.466 176.346 174.900 -0.034 0.000 1.158 212 G CA 0.555 45.631 45.100 -0.039 0.000 0.774 212 G HN 0.998 nan 8.290 nan 0.000 0.545 213 A N 1.075 123.876 122.820 -0.033 0.000 1.940 213 A HA 0.172 4.494 4.320 0.002 0.000 0.219 213 A C 2.705 180.270 177.584 -0.030 0.000 1.176 213 A CA 2.220 54.241 52.037 -0.028 0.000 0.631 213 A CB -0.473 18.514 19.000 -0.021 0.000 0.814 213 A HN 0.646 nan 8.150 nan 0.000 0.446 214 A N -0.491 122.311 122.820 -0.031 0.000 1.897 214 A HA -0.074 4.248 4.320 0.002 0.000 0.215 214 A C 2.125 179.691 177.584 -0.031 0.000 1.181 214 A CA 1.750 53.769 52.037 -0.030 0.000 0.620 214 A CB -0.407 18.578 19.000 -0.025 0.000 0.821 214 A HN 0.524 nan 8.150 nan 0.000 0.443 215 K N -0.073 120.308 120.400 -0.031 0.000 2.147 215 K HA -0.056 4.265 4.320 0.002 0.000 0.205 215 K C 1.956 178.534 176.600 -0.036 0.000 1.049 215 K CA 1.099 57.366 56.287 -0.033 0.000 0.936 215 K CB -0.295 32.186 32.500 -0.032 0.000 0.722 215 K HN 0.350 nan 8.250 nan 0.000 0.446 216 A N 0.671 123.470 122.820 -0.034 0.000 2.125 216 A HA -0.078 4.244 4.320 0.002 0.000 0.219 216 A C 2.041 179.602 177.584 -0.039 0.000 1.156 216 A CA 1.177 53.193 52.037 -0.036 0.000 0.671 216 A CB -0.425 18.558 19.000 -0.029 0.000 0.794 216 A HN 0.178 nan 8.150 nan 0.000 0.459 217 V N -0.154 119.737 119.914 -0.038 0.000 2.568 217 V HA -0.221 3.900 4.120 0.002 0.000 0.253 217 V C 2.708 178.773 176.094 -0.049 0.000 1.072 217 V CA 1.816 64.092 62.300 -0.039 0.000 1.084 217 V CB -1.229 30.570 31.823 -0.039 0.000 0.676 217 V HN 0.631 nan 8.190 nan 0.000 0.469 218 G N -0.405 108.363 108.800 -0.053 0.000 2.448 218 G HA2 -0.199 3.762 3.960 0.002 0.000 0.219 218 G HA3 -0.199 3.762 3.960 0.002 0.000 0.219 218 G C 1.639 176.504 174.900 -0.058 0.000 1.127 218 G CA 0.386 45.451 45.100 -0.059 0.000 0.766 218 G HN 0.379 nan 8.290 nan 0.000 0.552 219 K N 0.395 120.758 120.400 -0.061 0.000 2.097 219 K HA -0.054 4.268 4.320 0.002 0.000 0.206 219 K C 2.595 179.140 176.600 -0.092 0.000 1.049 219 K CA 1.531 57.770 56.287 -0.080 0.000 0.933 219 K CB -0.490 31.955 32.500 -0.091 0.000 0.717 219 K HN 0.490 nan 8.250 nan 0.000 0.442 220 V N -2.032 117.839 119.914 -0.071 0.000 3.590 220 V HA 0.266 4.387 4.120 0.002 0.000 0.265 220 V C 1.014 177.090 176.094 -0.029 0.000 1.239 220 V CA 0.221 62.489 62.300 -0.053 0.000 1.117 220 V CB -0.061 31.746 31.823 -0.027 0.000 0.818 220 V HN 0.037 nan 8.190 nan 0.000 0.451 221 I N 1.000 121.546 120.570 -0.039 0.000 2.796 221 I HA 0.343 4.514 4.170 0.002 0.000 0.279 221 I C -2.063 174.019 176.117 -0.059 0.000 1.289 221 I CA -1.583 59.693 61.300 -0.040 0.000 1.021 221 I CB 1.847 39.815 38.000 -0.053 0.000 1.414 221 I HN 0.009 nan 8.210 nan 0.000 0.562 222 P HA -0.206 nan 4.420 nan 0.000 0.217 222 P C 1.135 178.407 177.300 -0.047 0.000 1.148 222 P CA 1.485 64.560 63.100 -0.041 0.000 0.834 222 P CB 0.236 31.921 31.700 -0.025 0.000 0.783 223 E N -1.002 119.169 120.200 -0.048 0.000 2.333 223 E HA -0.081 4.271 4.350 0.002 0.000 0.198 223 E C 1.237 177.747 176.600 -0.150 0.000 1.007 223 E CA 0.579 56.950 56.400 -0.050 0.000 0.845 223 E CB -0.353 29.376 29.700 0.048 0.000 0.766 223 E HN 0.345 nan 8.360 nan 0.000 0.507 224 L N 1.011 122.120 121.223 -0.189 0.000 2.700 224 L HA 0.122 4.463 4.340 0.002 0.000 0.234 224 L C 0.259 177.069 176.870 -0.100 0.000 1.156 224 L CA -0.444 54.279 54.840 -0.194 0.000 0.946 224 L CB -0.074 41.850 42.059 -0.224 0.000 1.216 224 L HN -0.037 nan 8.230 nan 0.000 0.493 225 N N 1.302 119.959 118.700 -0.072 0.000 2.458 225 N HA 0.071 4.812 4.740 0.002 0.000 0.258 225 N C 1.283 176.770 175.510 -0.038 0.000 1.219 225 N CA 1.253 54.274 53.050 -0.049 0.000 0.902 225 N CB 1.219 39.684 38.487 -0.038 0.000 1.076 225 N HN 0.327 nan 8.380 nan 0.000 0.455 226 G N 1.903 110.685 108.800 -0.031 0.000 2.189 226 G HA2 -0.340 3.621 3.960 0.002 0.000 0.267 226 G HA3 -0.340 3.621 3.960 0.002 0.000 0.267 226 G C 0.729 175.619 174.900 -0.017 0.000 0.975 226 G CA 0.563 45.650 45.100 -0.021 0.000 0.644 226 G HN 0.627 nan 8.290 nan 0.000 0.537 227 K N -0.779 119.606 120.400 -0.025 0.000 2.374 227 K HA 0.539 4.860 4.320 0.002 0.000 0.202 227 K C 0.424 177.019 176.600 -0.008 0.000 1.040 227 K CA 0.102 56.381 56.287 -0.014 0.000 1.085 227 K CB 0.764 33.248 32.500 -0.026 0.000 0.873 227 K HN 0.373 nan 8.250 nan 0.000 0.539 228 L N -0.429 120.783 121.223 -0.017 0.000 2.434 228 L HA 0.481 4.822 4.340 0.002 0.000 0.260 228 L C -0.474 176.386 176.870 -0.015 0.000 0.983 228 L CA -0.674 54.159 54.840 -0.012 0.000 0.820 228 L CB 2.522 44.567 42.059 -0.023 0.000 1.361 228 L HN -0.156 nan 8.230 nan 0.000 0.410 229 T N 0.008 114.556 114.554 -0.011 0.000 2.654 229 T HA 0.784 5.136 4.350 0.002 0.000 0.303 229 T C -1.135 173.555 174.700 -0.018 0.000 1.656 229 T CA 0.252 62.341 62.100 -0.018 0.000 0.971 229 T CB 1.812 70.668 68.868 -0.019 0.000 1.811 229 T HN 1.079 nan 8.240 nan 0.000 0.483 230 G N 0.426 109.208 108.800 -0.029 0.000 2.335 230 G HA2 0.570 4.531 3.960 0.002 0.000 0.291 230 G HA3 0.570 4.531 3.960 0.002 0.000 0.291 230 G C -1.736 173.125 174.900 -0.064 0.000 1.261 230 G CA 0.103 45.181 45.100 -0.036 0.000 0.871 230 G HN 1.221 nan 8.290 nan 0.000 0.491 231 M N -1.630 117.916 119.600 -0.090 0.000 3.213 231 M HA 0.972 5.453 4.480 0.002 0.000 0.278 231 M C -0.526 175.668 176.300 -0.177 0.000 1.332 231 M CA -0.661 54.548 55.300 -0.152 0.000 0.810 231 M CB 1.145 33.614 32.600 -0.219 0.000 1.676 231 M HN 2.126 nan 8.290 nan 0.000 0.463 232 A N -0.107 122.559 122.820 -0.257 0.000 2.527 232 A HA 0.941 5.262 4.320 0.002 0.000 0.293 232 A C -1.989 175.377 177.584 -0.363 0.000 1.117 232 A CA -0.573 51.347 52.037 -0.194 0.000 0.723 232 A CB 1.326 20.284 19.000 -0.069 0.000 1.313 232 A HN 0.696 nan 8.150 nan 0.000 0.411 233 F N 1.057 121.028 119.950 0.036 0.000 2.536 233 F HA 0.506 5.034 4.527 0.002 0.000 0.322 233 F C 0.400 176.231 175.800 0.052 0.000 1.144 233 F CA -0.533 57.487 58.000 0.032 0.000 0.924 233 F CB 1.883 40.898 39.000 0.025 0.000 1.181 233 F HN 0.395 nan 8.300 nan 0.000 0.438 234 R N 2.757 123.388 120.500 0.218 0.000 2.308 234 R HA 0.651 4.993 4.340 0.002 0.000 0.305 234 R C -0.636 175.753 176.300 0.148 0.000 1.053 234 R CA -0.481 55.715 56.100 0.161 0.000 0.957 234 R CB 1.378 31.736 30.300 0.095 0.000 1.022 234 R HN 0.531 nan 8.270 nan 0.000 0.461 235 V N 0.424 120.412 119.914 0.124 0.000 3.001 235 V HA 0.559 4.680 4.120 0.002 0.000 0.314 235 V C -2.395 173.737 176.094 0.063 0.000 1.099 235 V CA -2.769 59.580 62.300 0.081 0.000 0.989 235 V CB 2.289 34.150 31.823 0.063 0.000 1.040 235 V HN 0.462 nan 8.190 nan 0.000 0.434 236 P HA 0.173 nan 4.420 nan 0.000 0.238 236 P C -0.179 177.136 177.300 0.025 0.000 1.649 236 P CA 0.648 63.767 63.100 0.032 0.000 0.960 236 P CB -0.900 30.813 31.700 0.022 0.000 1.911 237 T N -3.794 110.778 114.554 0.030 0.000 2.893 237 T HA 0.628 4.980 4.350 0.002 0.000 0.293 237 T C 0.980 175.688 174.700 0.014 0.000 1.027 237 T CA -0.766 61.343 62.100 0.016 0.000 0.988 237 T CB 2.152 71.031 68.868 0.018 0.000 1.043 237 T HN -0.072 nan 8.240 nan 0.000 0.461 238 A N 1.844 124.662 122.820 -0.003 0.000 2.067 238 A HA 0.328 4.650 4.320 0.002 0.000 0.217 238 A C 0.866 178.443 177.584 -0.011 0.000 1.156 238 A CA 0.753 52.787 52.037 -0.005 0.000 0.683 238 A CB -0.718 18.268 19.000 -0.023 0.000 0.808 238 A HN 0.915 nan 8.150 nan 0.000 0.455 239 N N -3.143 115.540 118.700 -0.029 0.000 3.043 239 N HA 0.390 5.131 4.740 0.002 0.000 0.243 239 N C -1.623 173.856 175.510 -0.052 0.000 1.347 239 N CA 0.454 53.482 53.050 -0.036 0.000 0.896 239 N CB 1.356 39.820 38.487 -0.038 0.000 1.501 239 N HN 0.450 nan 8.380 nan 0.000 0.504 240 V N 0.263 120.123 119.914 -0.091 0.000 3.288 240 V HA -0.079 4.042 4.120 0.002 0.000 0.473 240 V C -0.646 175.321 176.094 -0.212 0.000 0.682 240 V CA 0.286 62.527 62.300 -0.099 0.000 2.015 240 V CB -1.437 30.406 31.823 0.033 0.000 2.472 240 V HN 0.799 nan 8.190 nan 0.000 0.499 241 S N 2.372 117.771 115.700 -0.500 0.000 2.745 241 S HA 0.945 5.417 4.470 0.002 0.000 0.306 241 S C -0.500 173.854 174.600 -0.410 0.000 1.137 241 S CA -0.298 57.531 58.200 -0.619 0.000 0.900 241 S CB 2.563 65.007 63.200 -1.260 0.000 1.176 241 S HN 1.701 nan 8.310 nan 0.000 0.520 242 V N 1.147 120.923 119.914 -0.230 0.000 2.851 242 V HA 0.618 4.740 4.120 0.002 0.000 0.307 242 V C -1.435 174.653 176.094 -0.010 0.000 1.129 242 V CA -0.479 61.681 62.300 -0.233 0.000 0.932 242 V CB 1.935 33.236 31.823 -0.871 0.000 1.024 242 V HN 0.672 nan 8.190 nan 0.000 0.426 243 V N 4.917 124.829 119.914 -0.002 0.000 2.481 243 V HA 0.533 4.654 4.120 0.002 0.000 0.286 243 V C -0.546 175.482 176.094 -0.111 0.000 1.042 243 V CA -0.242 62.052 62.300 -0.010 0.000 0.928 243 V CB 1.804 33.605 31.823 -0.037 0.000 0.986 243 V HN 0.945 nan 8.190 nan 0.000 0.462 244 D N 4.517 124.877 120.400 -0.065 0.000 2.420 244 D HA 0.275 4.916 4.640 0.002 0.000 0.255 244 D C -1.082 175.194 176.300 -0.040 0.000 1.185 244 D CA -0.419 53.535 54.000 -0.077 0.000 0.904 244 D CB 1.451 42.214 40.800 -0.062 0.000 1.102 244 D HN 0.326 nan 8.370 nan 0.000 0.534 245 L N 3.469 124.671 121.223 -0.035 0.000 2.265 245 L HA 0.501 4.843 4.340 0.002 0.000 0.289 245 L C -0.589 176.260 176.870 -0.036 0.000 1.033 245 L CA -0.007 54.824 54.840 -0.015 0.000 0.814 245 L CB 1.481 43.548 42.059 0.013 0.000 1.203 245 L HN 0.191 nan 8.230 nan 0.000 0.423 246 T N 5.289 119.815 114.554 -0.048 0.000 2.753 246 T HA 0.537 4.889 4.350 0.002 0.000 0.297 246 T C -0.407 174.266 174.700 -0.045 0.000 0.981 246 T CA -0.351 61.675 62.100 -0.124 0.000 0.956 246 T CB 0.053 68.845 68.868 -0.127 0.000 0.936 246 T HN 0.818 nan 8.240 nan 0.000 0.463 247 C N 2.833 122.101 119.300 -0.053 0.000 2.994 247 C HA 0.857 5.319 4.460 0.002 0.000 0.304 247 C C -0.474 174.645 174.990 0.214 0.000 1.273 247 C CA -1.499 57.578 59.018 0.098 0.000 1.537 247 C CB 1.346 29.142 27.740 0.093 0.000 2.001 247 C HN 0.940 nan 8.230 nan 0.000 0.471 248 R N 1.215 121.896 120.500 0.302 0.000 2.393 248 R HA 0.798 5.139 4.340 0.002 0.000 0.310 248 R C -1.119 175.326 176.300 0.242 0.000 0.968 248 R CA -0.510 55.807 56.100 0.361 0.000 0.867 248 R CB 0.739 31.228 30.300 0.315 0.000 1.124 248 R HN 0.867 nan 8.270 nan 0.000 0.450 249 L N 3.484 124.850 121.223 0.239 0.000 2.360 249 L HA 0.346 4.688 4.340 0.002 0.000 0.271 249 L C 1.075 178.047 176.870 0.170 0.000 1.057 249 L CA -0.544 54.414 54.840 0.197 0.000 0.803 249 L CB 1.799 43.950 42.059 0.154 0.000 1.207 249 L HN 0.767 nan 8.230 nan 0.000 0.445 250 E N 0.729 121.020 120.200 0.153 0.000 2.076 250 E HA -0.014 4.338 4.350 0.002 0.000 0.190 250 E C -0.139 176.520 176.600 0.098 0.000 0.979 250 E CA 0.980 57.442 56.400 0.103 0.000 0.807 250 E CB 0.301 30.052 29.700 0.084 0.000 0.761 250 E HN 0.412 nan 8.360 nan 0.000 0.454 251 K N 1.816 122.302 120.400 0.143 0.000 2.316 251 K HA 0.293 4.614 4.320 0.002 0.000 0.267 251 K C -2.659 174.035 176.600 0.156 0.000 1.025 251 K CA -2.030 54.345 56.287 0.147 0.000 0.896 251 K CB 1.718 34.322 32.500 0.173 0.000 1.124 251 K HN -0.132 nan 8.250 nan 0.000 0.451 252 P HA -0.068 nan 4.420 nan 0.000 0.265 252 P C -1.222 176.078 177.300 -0.000 0.000 1.187 252 P CA 0.190 63.333 63.100 0.072 0.000 0.766 252 P CB 0.726 32.484 31.700 0.096 0.000 0.820 253 A N 2.478 125.215 122.820 -0.138 0.000 2.488 253 A HA 0.501 4.822 4.320 0.002 0.000 0.298 253 A C -0.716 176.766 177.584 -0.171 0.000 1.044 253 A CA -0.773 51.117 52.037 -0.245 0.000 0.693 253 A CB 1.221 19.702 19.000 -0.866 0.000 1.272 253 A HN 0.246 nan 8.150 nan 0.000 0.402 254 K N 1.059 121.416 120.400 -0.070 0.000 2.319 254 K HA 0.074 4.396 4.320 0.002 0.000 0.265 254 K C 0.593 177.196 176.600 0.005 0.000 1.000 254 K CA -0.132 56.156 56.287 0.001 0.000 0.943 254 K CB 0.320 32.841 32.500 0.035 0.000 0.950 254 K HN 0.781 nan 8.250 nan 0.000 0.485 255 Y N 2.040 122.317 120.300 -0.039 0.000 2.207 255 Y HA -0.266 4.285 4.550 0.002 0.000 0.287 255 Y C 1.466 177.392 175.900 0.044 0.000 1.156 255 Y CA 1.966 60.064 58.100 -0.003 0.000 1.182 255 Y CB 0.128 38.602 38.460 0.023 0.000 0.979 255 Y HN 0.623 nan 8.280 nan 0.000 0.521 256 D N -0.140 120.322 120.400 0.103 0.000 2.178 256 D HA -0.179 4.463 4.640 0.002 0.000 0.201 256 D C 1.543 177.841 176.300 -0.004 0.000 0.980 256 D CA 1.498 55.533 54.000 0.058 0.000 0.842 256 D CB -0.172 40.682 40.800 0.090 0.000 0.948 256 D HN 0.500 nan 8.370 nan 0.000 0.472 257 D N 0.335 120.730 120.400 -0.009 0.000 2.183 257 D HA -0.023 4.618 4.640 0.002 0.000 0.203 257 D C 2.356 178.685 176.300 0.049 0.000 0.969 257 D CA 0.186 54.206 54.000 0.033 0.000 0.842 257 D CB 0.092 40.936 40.800 0.072 0.000 0.957 257 D HN 0.288 nan 8.370 nan 0.000 0.484 258 I N 1.084 121.588 120.570 -0.110 0.000 2.179 258 I HA -0.252 3.920 4.170 0.002 0.000 0.242 258 I C 2.295 178.287 176.117 -0.208 0.000 1.088 258 I CA 1.102 62.321 61.300 -0.135 0.000 1.357 258 I CB -0.094 37.703 38.000 -0.339 0.000 1.051 258 I HN -0.094 nan 8.210 nan 0.000 0.409 259 K N 0.893 121.154 120.400 -0.232 0.000 2.063 259 K HA -0.206 4.116 4.320 0.002 0.000 0.208 259 K C 2.140 178.643 176.600 -0.162 0.000 1.048 259 K CA 1.451 57.697 56.287 -0.069 0.000 0.928 259 K CB -0.126 32.443 32.500 0.115 0.000 0.713 259 K HN 0.244 nan 8.250 nan 0.000 0.442 260 K N 0.537 120.867 120.400 -0.117 0.000 2.026 260 K HA -0.149 4.172 4.320 0.002 0.000 0.208 260 K C 2.209 178.703 176.600 -0.176 0.000 1.048 260 K CA 1.802 58.004 56.287 -0.141 0.000 0.929 260 K CB -0.274 32.192 32.500 -0.057 0.000 0.713 260 K HN 0.138 nan 8.250 nan 0.000 0.439 261 V N -1.578 118.266 119.914 -0.118 0.000 2.515 261 V HA -0.149 3.972 4.120 0.002 0.000 0.250 261 V C 2.051 178.027 176.094 -0.197 0.000 1.058 261 V CA 1.329 63.545 62.300 -0.139 0.000 1.064 261 V CB -0.614 31.137 31.823 -0.121 0.000 0.675 261 V HN -0.010 nan 8.190 nan 0.000 0.461 262 V N 0.494 120.247 119.914 -0.269 0.000 2.379 262 V HA -0.204 3.918 4.120 0.002 0.000 0.245 262 V C 2.691 178.606 176.094 -0.299 0.000 1.044 262 V CA 2.494 64.610 62.300 -0.306 0.000 1.036 262 V CB -0.818 30.659 31.823 -0.577 0.000 0.664 262 V HN 0.638 nan 8.190 nan 0.000 0.453 263 K N 0.061 120.117 120.400 -0.573 0.000 2.057 263 K HA -0.282 4.040 4.320 0.002 0.000 0.207 263 K C 2.313 178.713 176.600 -0.333 0.000 1.049 263 K CA 2.025 57.849 56.287 -0.773 0.000 0.931 263 K CB -0.181 31.622 32.500 -1.162 0.000 0.714 263 K HN 0.529 nan 8.250 nan 0.000 0.440 264 Q N -0.056 119.589 119.800 -0.257 0.000 2.096 264 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 264 Q C 1.871 177.807 176.000 -0.106 0.000 0.982 264 Q CA 1.779 57.490 55.803 -0.152 0.000 0.850 264 Q CB -0.220 28.439 28.738 -0.131 0.000 0.901 264 Q HN 0.444 nan 8.270 nan 0.000 0.422 265 A N 0.549 123.303 122.820 -0.110 0.000 1.902 265 A HA -0.192 4.129 4.320 0.002 0.000 0.217 265 A C 2.211 179.781 177.584 -0.023 0.000 1.181 265 A CA 1.844 53.844 52.037 -0.062 0.000 0.623 265 A CB -0.857 18.104 19.000 -0.066 0.000 0.818 265 A HN 0.630 nan 8.150 nan 0.000 0.443 266 S N 0.009 115.696 115.700 -0.022 0.000 2.419 266 S HA -0.157 4.315 4.470 0.002 0.000 0.233 266 S C 1.389 176.017 174.600 0.046 0.000 1.016 266 S CA 1.443 59.668 58.200 0.041 0.000 0.974 266 S CB -0.395 62.852 63.200 0.079 0.000 0.786 266 S HN 0.702 nan 8.310 nan 0.000 0.492 267 E N 0.833 121.035 120.200 0.003 0.000 2.447 267 E HA 0.238 4.589 4.350 0.002 0.000 0.195 267 E C 1.458 178.065 176.600 0.011 0.000 1.028 267 E CA 0.291 56.697 56.400 0.012 0.000 0.876 267 E CB 0.191 29.883 29.700 -0.014 0.000 0.885 267 E HN 0.655 nan 8.360 nan 0.000 0.500 268 G N 1.895 110.697 108.800 0.003 0.000 3.441 268 G HA2 0.038 3.999 3.960 0.002 0.000 0.195 268 G HA3 0.038 3.999 3.960 0.002 0.000 0.195 268 G C -1.367 173.543 174.900 0.017 0.000 1.633 268 G CA -0.289 44.813 45.100 0.003 0.000 0.895 268 G HN -0.056 nan 8.290 nan 0.000 0.654 269 P HA -0.026 nan 4.420 nan 0.000 0.218 269 P C 1.317 178.641 177.300 0.041 0.000 1.148 269 P CA 1.045 64.160 63.100 0.026 0.000 0.822 269 P CB 0.148 31.858 31.700 0.016 0.000 0.784 270 L N -1.029 120.218 121.223 0.041 0.000 2.653 270 L HA 0.196 4.538 4.340 0.002 0.000 0.231 270 L C 1.288 178.211 176.870 0.088 0.000 1.153 270 L CA -0.446 54.430 54.840 0.061 0.000 0.933 270 L CB -0.329 41.764 42.059 0.056 0.000 1.175 270 L HN -0.083 nan 8.230 nan 0.000 0.473 271 K N 0.912 121.359 120.400 0.079 0.000 2.511 271 K HA 0.104 4.425 4.320 0.002 0.000 0.280 271 K C 1.233 177.902 176.600 0.115 0.000 1.008 271 K CA 1.093 57.446 56.287 0.110 0.000 1.050 271 K CB 0.329 32.875 32.500 0.077 0.000 0.889 271 K HN 0.255 nan 8.250 nan 0.000 0.484 272 G N 3.623 112.538 108.800 0.192 0.000 2.253 272 G HA2 -0.275 3.686 3.960 0.002 0.000 0.251 272 G HA3 -0.275 3.686 3.960 0.002 0.000 0.251 272 G C 0.738 175.671 174.900 0.056 0.000 0.998 272 G CA 0.440 45.551 45.100 0.019 0.000 0.621 272 G HN 0.629 nan 8.290 nan 0.000 0.524 273 I N -0.722 119.960 120.570 0.187 0.000 3.132 273 I HA 0.374 4.545 4.170 0.002 0.000 0.255 273 I C 0.762 177.040 176.117 0.267 0.000 1.118 273 I CA 0.114 61.517 61.300 0.171 0.000 1.463 273 I CB 0.222 38.275 38.000 0.088 0.000 1.356 273 I HN 0.153 nan 8.210 nan 0.000 0.463 274 L N 1.740 123.097 121.223 0.223 0.000 2.280 274 L HA 0.634 4.976 4.340 0.002 0.000 0.287 274 L C 0.081 177.028 176.870 0.129 0.000 1.023 274 L CA -0.151 54.788 54.840 0.166 0.000 0.819 274 L CB 0.828 42.949 42.059 0.105 0.000 1.212 274 L HN 0.038 nan 8.230 nan 0.000 0.420 275 G N 3.415 112.202 108.800 -0.022 0.000 2.511 275 G HA2 0.438 4.400 3.960 0.002 0.000 0.316 275 G HA3 0.438 4.400 3.960 0.002 0.000 0.316 275 G C -2.011 172.955 174.900 0.109 0.000 1.210 275 G CA -0.351 44.622 45.100 -0.212 0.000 0.969 275 G HN 0.622 nan 8.290 nan 0.000 0.492 276 Y N -0.641 119.658 120.300 -0.000 0.000 2.479 276 Y HA 0.604 5.156 4.550 0.002 0.000 0.338 276 Y C -0.541 175.410 175.900 0.085 0.000 1.055 276 Y CA -0.682 57.489 58.100 0.118 0.000 1.023 276 Y CB 2.450 40.962 38.460 0.087 0.000 1.287 276 Y HN 0.795 nan 8.280 nan 0.000 0.447 277 T N 3.984 118.242 114.554 -0.493 0.000 2.894 277 T HA 0.356 4.708 4.350 0.002 0.000 0.309 277 T C -0.530 173.880 174.700 -0.484 0.000 1.208 277 T CA -0.415 61.452 62.100 -0.388 0.000 1.016 277 T CB 1.760 70.557 68.868 -0.119 0.000 1.192 277 T HN 0.873 nan 8.240 nan 0.000 0.491 278 E N 0.806 120.825 120.200 -0.302 0.000 2.562 278 E HA 0.134 4.485 4.350 0.002 0.000 0.214 278 E C -0.268 176.378 176.600 0.076 0.000 0.979 278 E CA -0.353 55.989 56.400 -0.097 0.000 1.002 278 E CB 0.348 30.062 29.700 0.023 0.000 1.048 278 E HN 0.543 nan 8.360 nan 0.000 0.488 279 H N 1.263 120.318 119.070 -0.024 0.000 2.679 279 H HA 0.097 4.655 4.556 0.002 0.000 0.369 279 H C 0.606 175.924 175.328 -0.017 0.000 1.178 279 H CA 0.163 56.198 56.048 -0.022 0.000 1.419 279 H CB 0.502 30.237 29.762 -0.046 0.000 1.458 279 H HN -0.028 nan 8.280 nan 0.000 0.605 280 Q N 2.146 122.001 119.800 0.093 0.000 3.184 280 Q HA 0.131 4.473 4.340 0.002 0.000 0.288 280 Q C 0.061 176.066 176.000 0.008 0.000 1.412 280 Q CA -0.273 55.554 55.803 0.040 0.000 0.991 280 Q CB -0.622 28.117 28.738 0.002 0.000 1.688 280 Q HN 0.375 nan 8.270 nan 0.000 0.554 281 V N -1.234 118.693 119.914 0.022 0.000 3.083 281 V HA 0.662 4.783 4.120 0.002 0.000 0.306 281 V C 0.498 176.528 176.094 -0.106 0.000 1.077 281 V CA -0.743 61.501 62.300 -0.093 0.000 1.073 281 V CB 1.347 33.077 31.823 -0.155 0.000 1.081 281 V HN 0.200 nan 8.190 nan 0.000 0.474 282 V N -0.272 119.479 119.914 -0.271 0.000 3.141 282 V HA 0.631 4.753 4.120 0.002 0.000 0.312 282 V C 1.350 177.096 176.094 -0.580 0.000 1.157 282 V CA 0.050 62.180 62.300 -0.284 0.000 1.041 282 V CB 0.862 32.609 31.823 -0.126 0.000 1.071 282 V HN 1.319 nan 8.190 nan 0.000 0.441 283 S N 0.318 115.699 115.700 -0.531 0.000 2.380 283 S HA -0.222 4.250 4.470 0.002 0.000 0.229 283 S C 1.768 176.240 174.600 -0.213 0.000 1.043 283 S CA 2.153 60.100 58.200 -0.421 0.000 1.038 283 S CB -1.097 62.105 63.200 0.002 0.000 0.872 283 S HN 1.023 nan 8.310 nan 0.000 0.456 284 S N 2.045 117.632 115.700 -0.190 0.000 2.440 284 S HA -0.088 4.383 4.470 0.002 0.000 0.238 284 S C 1.249 175.701 174.600 -0.246 0.000 1.010 284 S CA 1.224 59.323 58.200 -0.168 0.000 0.972 284 S CB -0.588 62.527 63.200 -0.140 0.000 0.774 284 S HN 0.573 nan 8.310 nan 0.000 0.501 285 D N 0.285 120.443 120.400 -0.404 0.000 2.378 285 D HA -0.005 4.637 4.640 0.002 0.000 0.222 285 D C 0.418 176.218 176.300 -0.832 0.000 0.980 285 D CA 0.721 54.355 54.000 -0.610 0.000 0.907 285 D CB -0.106 40.238 40.800 -0.760 0.000 0.899 285 D HN 0.439 nan 8.370 nan 0.000 0.527 286 F N 0.320 120.133 119.950 -0.227 0.000 2.661 286 F HA 0.193 4.722 4.527 0.002 0.000 0.306 286 F C 0.547 176.300 175.800 -0.078 0.000 1.094 286 F CA -0.713 57.211 58.000 -0.127 0.000 1.254 286 F CB -0.430 38.498 39.000 -0.119 0.000 1.040 286 F HN -0.299 nan 8.300 nan 0.000 0.562 287 N N 0.710 119.391 118.700 -0.031 0.000 2.411 287 N HA 0.022 4.763 4.740 0.002 0.000 0.265 287 N C 0.660 176.113 175.510 -0.095 0.000 1.266 287 N CA 0.547 53.567 53.050 -0.051 0.000 0.889 287 N CB 0.242 38.660 38.487 -0.116 0.000 1.069 287 N HN 0.052 nan 8.380 nan 0.000 0.476 288 S N -0.189 115.453 115.700 -0.096 0.000 3.382 288 S HA -0.183 4.289 4.470 0.002 0.000 0.293 288 S C -0.211 174.125 174.600 -0.441 0.000 1.262 288 S CA 0.653 58.484 58.200 -0.615 0.000 0.969 288 S CB -1.095 61.706 63.200 -0.665 0.000 1.136 288 S HN 0.784 nan 8.310 nan 0.000 0.635 289 D N 2.133 122.520 120.400 -0.022 0.000 2.348 289 D HA 0.240 4.881 4.640 0.002 0.000 0.253 289 D C 1.397 177.856 176.300 0.265 0.000 1.161 289 D CA 0.813 54.908 54.000 0.158 0.000 0.876 289 D CB 1.193 42.201 40.800 0.346 0.000 1.160 289 D HN 0.419 nan 8.370 nan 0.000 0.459 290 T N 0.696 115.386 114.554 0.226 0.000 3.160 290 T HA -0.026 4.325 4.350 0.002 0.000 0.257 290 T C 1.011 175.773 174.700 0.104 0.000 1.147 290 T CA 0.173 62.407 62.100 0.222 0.000 1.064 290 T CB -0.189 68.761 68.868 0.138 0.000 0.949 290 T HN 0.382 nan 8.240 nan 0.000 0.526 291 H N 1.110 120.303 119.070 0.204 0.000 2.690 291 H HA 0.262 4.819 4.556 0.002 0.000 0.365 291 H C 0.972 176.406 175.328 0.176 0.000 1.142 291 H CA 0.053 56.204 56.048 0.172 0.000 1.417 291 H CB 1.371 31.245 29.762 0.186 0.000 1.446 291 H HN 0.201 nan 8.280 nan 0.000 0.599 292 S N 0.609 116.466 115.700 0.262 0.000 2.446 292 S HA -0.020 4.452 4.470 0.002 0.000 0.225 292 S C 0.727 175.434 174.600 0.178 0.000 1.016 292 S CA 0.339 58.655 58.200 0.193 0.000 0.943 292 S CB 0.337 63.608 63.200 0.118 0.000 0.786 292 S HN 0.568 nan 8.310 nan 0.000 0.508 293 S N 0.353 116.169 115.700 0.193 0.000 2.562 293 S HA 0.471 4.942 4.470 0.002 0.000 0.274 293 S C -1.467 173.207 174.600 0.124 0.000 1.160 293 S CA -0.529 57.750 58.200 0.132 0.000 0.933 293 S CB 1.633 64.877 63.200 0.074 0.000 1.100 293 S HN 0.029 nan 8.310 nan 0.000 0.468 294 T N 4.645 119.245 114.554 0.076 0.000 2.864 294 T HA 0.358 4.710 4.350 0.002 0.000 0.299 294 T C -0.739 174.031 174.700 0.118 0.000 1.011 294 T CA -0.275 61.857 62.100 0.054 0.000 0.975 294 T CB 0.191 69.058 68.868 -0.002 0.000 0.962 294 T HN 0.526 nan 8.240 nan 0.000 0.448 295 F N 3.878 123.843 119.950 0.026 0.000 2.578 295 F HA 0.197 4.725 4.527 0.002 0.000 0.381 295 F C 0.573 176.365 175.800 -0.013 0.000 1.069 295 F CA -0.397 57.616 58.000 0.022 0.000 1.231 295 F CB 0.443 39.499 39.000 0.095 0.000 1.086 295 F HN 0.381 nan 8.300 nan 0.000 0.564 296 D N 5.849 125.920 120.400 -0.548 0.000 2.467 296 D HA 0.293 4.934 4.640 0.002 0.000 0.220 296 D C 0.749 176.655 176.300 -0.658 0.000 1.103 296 D CA 0.192 53.990 54.000 -0.336 0.000 0.886 296 D CB 1.369 42.159 40.800 -0.017 0.000 1.025 296 D HN 0.724 nan 8.370 nan 0.000 0.514 297 A N 3.186 125.705 122.820 -0.502 0.000 1.883 297 A HA -0.083 4.238 4.320 0.002 0.000 0.217 297 A C 1.996 179.614 177.584 0.056 0.000 1.186 297 A CA 1.809 53.750 52.037 -0.160 0.000 0.624 297 A CB -0.711 18.311 19.000 0.037 0.000 0.822 297 A HN 0.580 nan 8.150 nan 0.000 0.444 298 G N -1.249 107.555 108.800 0.006 0.000 2.484 298 G HA2 0.152 4.114 3.960 0.002 0.000 0.218 298 G HA3 0.152 4.114 3.960 0.002 0.000 0.218 298 G C 1.489 176.376 174.900 -0.021 0.000 1.130 298 G CA 1.145 46.262 45.100 0.027 0.000 0.784 298 G HN 0.787 nan 8.290 nan 0.000 0.543 299 A N 0.418 123.209 122.820 -0.048 0.000 2.021 299 A HA 0.480 4.802 4.320 0.002 0.000 0.216 299 A C 1.741 179.255 177.584 -0.117 0.000 1.163 299 A CA 0.938 52.937 52.037 -0.063 0.000 0.676 299 A CB -0.424 18.552 19.000 -0.040 0.000 0.818 299 A HN 0.504 nan 8.150 nan 0.000 0.453 300 G N -0.883 107.844 108.800 -0.122 0.000 2.634 300 G HA2 0.455 4.417 3.960 0.002 0.000 0.255 300 G HA3 0.455 4.417 3.960 0.002 0.000 0.255 300 G C -0.507 174.234 174.900 -0.264 0.000 1.205 300 G CA -0.089 44.950 45.100 -0.102 0.000 0.884 300 G HN 0.553 nan 8.290 nan 0.000 0.549 301 I N -0.443 119.976 120.570 -0.253 0.000 2.722 301 I HA 0.607 4.779 4.170 0.002 0.000 0.292 301 I C -0.572 175.396 176.117 -0.248 0.000 1.267 301 I CA -0.971 60.128 61.300 -0.334 0.000 1.036 301 I CB 1.997 39.867 38.000 -0.217 0.000 1.281 301 I HN 0.715 nan 8.210 nan 0.000 0.423 302 A N 5.849 128.517 122.820 -0.254 0.000 2.330 302 A HA 0.536 4.857 4.320 0.002 0.000 0.327 302 A C -0.130 177.390 177.584 -0.108 0.000 1.155 302 A CA -0.543 51.413 52.037 -0.134 0.000 0.803 302 A CB 1.577 20.555 19.000 -0.036 0.000 1.208 302 A HN 0.838 nan 8.150 nan 0.000 0.477 303 L N 1.795 122.970 121.223 -0.080 0.000 2.162 303 L HA 0.197 4.538 4.340 0.002 0.000 0.205 303 L C 0.509 177.365 176.870 -0.024 0.000 1.086 303 L CA 2.031 56.862 54.840 -0.015 0.000 0.778 303 L CB -0.482 41.643 42.059 0.110 0.000 0.928 303 L HN 0.977 nan 8.230 nan 0.000 0.446 304 N N -4.359 114.306 118.700 -0.059 0.000 3.277 304 N HA 0.154 4.895 4.740 0.002 0.000 0.278 304 N C -0.209 175.252 175.510 -0.082 0.000 1.544 304 N CA -0.265 52.739 53.050 -0.076 0.000 0.869 304 N CB -0.255 38.162 38.487 -0.117 0.000 1.584 304 N HN -0.268 nan 8.380 nan 0.000 0.564 305 D N -1.363 119.022 120.400 -0.025 0.000 2.350 305 D HA -0.110 4.532 4.640 0.002 0.000 0.216 305 D C 0.686 177.006 176.300 0.033 0.000 0.968 305 D CA 1.267 55.271 54.000 0.007 0.000 0.894 305 D CB -0.274 40.554 40.800 0.047 0.000 0.909 305 D HN 0.686 nan 8.370 nan 0.000 0.520 306 H N -2.650 116.462 119.070 0.070 0.000 2.893 306 H HA 0.136 4.693 4.556 0.002 0.000 0.270 306 H C -0.545 174.910 175.328 0.213 0.000 1.095 306 H CA -0.430 55.675 56.048 0.095 0.000 1.186 306 H CB 0.090 29.900 29.762 0.080 0.000 1.562 306 H HN -0.074 nan 8.280 nan 0.000 0.536 307 F N 3.434 123.179 119.950 -0.342 0.000 2.577 307 F HA 0.459 4.988 4.527 0.002 0.000 0.344 307 F C -0.914 174.823 175.800 -0.104 0.000 1.145 307 F CA -1.332 56.559 58.000 -0.183 0.000 0.996 307 F CB 1.282 40.121 39.000 -0.267 0.000 1.248 307 F HN 0.023 nan 8.300 nan 0.000 0.447 308 V N 2.397 122.126 119.914 -0.308 0.000 3.130 308 V HA 0.657 4.778 4.120 0.002 0.000 0.310 308 V C -1.460 174.468 176.094 -0.276 0.000 1.158 308 V CA -1.148 61.007 62.300 -0.242 0.000 1.029 308 V CB 2.077 33.888 31.823 -0.020 0.000 1.057 308 V HN 0.690 nan 8.190 nan 0.000 0.436 309 K N 2.452 122.746 120.400 -0.177 0.000 2.394 309 K HA 0.704 5.025 4.320 0.002 0.000 0.260 309 K C -1.585 175.006 176.600 -0.016 0.000 0.967 309 K CA -0.669 55.537 56.287 -0.136 0.000 0.855 309 K CB 1.380 33.780 32.500 -0.167 0.000 1.101 309 K HN 0.842 nan 8.250 nan 0.000 0.433 310 L N 5.394 126.632 121.223 0.025 0.000 2.317 310 L HA 0.509 4.850 4.340 0.002 0.000 0.281 310 L C -0.389 176.462 176.870 -0.032 0.000 1.024 310 L CA -1.203 53.697 54.840 0.101 0.000 0.810 310 L CB 1.436 43.649 42.059 0.257 0.000 1.240 310 L HN 0.497 nan 8.230 nan 0.000 0.427 311 I N 1.989 122.455 120.570 -0.173 0.000 2.404 311 I HA 0.420 4.591 4.170 0.002 0.000 0.293 311 I C -0.030 175.881 176.117 -0.344 0.000 0.992 311 I CA -0.141 60.980 61.300 -0.298 0.000 1.149 311 I CB 1.593 39.372 38.000 -0.369 0.000 1.315 311 I HN 0.514 nan 8.210 nan 0.000 0.446 312 S N 5.733 121.243 115.700 -0.316 0.000 2.575 312 S HA 0.598 5.070 4.470 0.002 0.000 0.278 312 S C -1.499 172.940 174.600 -0.268 0.000 1.139 312 S CA -0.513 57.563 58.200 -0.205 0.000 0.954 312 S CB 0.810 64.011 63.200 0.001 0.000 1.054 312 S HN 0.401 nan 8.310 nan 0.000 0.483 313 W N 3.950 125.111 121.300 -0.231 0.000 2.375 313 W HA 0.637 5.298 4.660 0.002 0.000 0.336 313 W C -0.361 176.099 176.519 -0.097 0.000 1.160 313 W CA -0.437 56.705 57.345 -0.338 0.000 1.266 313 W CB 0.717 29.496 29.460 -1.134 0.000 1.195 313 W HN 0.684 nan 8.180 nan 0.000 0.599 314 Y N -0.428 119.902 120.300 0.050 0.000 2.436 314 Y HA 0.248 4.799 4.550 0.002 0.000 0.327 314 Y C -0.962 175.012 175.900 0.124 0.000 1.138 314 Y CA -1.573 56.575 58.100 0.080 0.000 1.042 314 Y CB 1.027 39.532 38.460 0.075 0.000 1.302 314 Y HN 0.318 nan 8.280 nan 0.000 0.439 315 D N 4.599 125.145 120.400 0.243 0.000 2.374 315 D HA -0.006 4.635 4.640 0.002 0.000 0.240 315 D C 0.653 177.087 176.300 0.223 0.000 1.229 315 D CA 0.085 54.201 54.000 0.193 0.000 0.895 315 D CB 0.590 41.569 40.800 0.297 0.000 1.046 315 D HN 0.884 nan 8.370 nan 0.000 0.498 316 N N 3.458 122.185 118.700 0.046 0.000 2.272 316 N HA -0.208 4.533 4.740 0.002 0.000 0.185 316 N C 0.794 176.444 175.510 0.233 0.000 1.014 316 N CA 1.055 54.203 53.050 0.165 0.000 0.870 316 N CB 0.080 38.535 38.487 -0.055 0.000 0.975 316 N HN 0.568 nan 8.380 nan 0.000 0.433 317 E N -0.225 120.119 120.200 0.239 0.000 2.057 317 E HA 0.046 4.397 4.350 0.002 0.000 0.190 317 E C 1.477 178.212 176.600 0.226 0.000 0.969 317 E CA 0.350 56.899 56.400 0.248 0.000 0.812 317 E CB -0.201 29.693 29.700 0.324 0.000 0.777 317 E HN 0.178 nan 8.360 nan 0.000 0.455 318 F N 1.369 121.368 119.950 0.083 0.000 2.163 318 F HA -0.032 4.496 4.527 0.002 0.000 0.297 318 F C 2.263 178.103 175.800 0.067 0.000 1.094 318 F CA 1.512 59.504 58.000 -0.015 0.000 1.290 318 F CB -0.303 38.659 39.000 -0.063 0.000 1.017 318 F HN 0.037 nan 8.300 nan 0.000 0.483 319 G N -1.295 107.706 108.800 0.335 0.000 2.433 319 G HA2 -0.355 3.606 3.960 0.002 0.000 0.216 319 G HA3 -0.355 3.606 3.960 0.002 0.000 0.216 319 G C 1.532 176.536 174.900 0.174 0.000 1.186 319 G CA 0.966 46.221 45.100 0.257 0.000 0.779 319 G HN 0.427 nan 8.290 nan 0.000 0.543 320 Y N 1.947 122.313 120.300 0.110 0.000 2.128 320 Y HA -0.161 4.390 4.550 0.003 0.000 0.284 320 Y C 3.197 179.097 175.900 0.001 0.000 1.154 320 Y CA 1.961 60.101 58.100 0.067 0.000 1.149 320 Y CB -0.252 38.268 38.460 0.100 0.000 0.976 320 Y HN 0.227 nan 8.280 nan 0.000 0.505 321 S N 0.416 116.157 115.700 0.070 0.000 2.383 321 S HA -0.212 4.260 4.470 0.002 0.000 0.229 321 S C 1.768 176.256 174.600 -0.187 0.000 1.030 321 S CA 1.378 59.529 58.200 -0.082 0.000 1.002 321 S CB -0.401 62.702 63.200 -0.160 0.000 0.829 321 S HN 0.569 nan 8.310 nan 0.000 0.467 322 N N 0.645 119.232 118.700 -0.188 0.000 2.270 322 N HA 0.012 4.754 4.740 0.002 0.000 0.181 322 N C 1.735 177.150 175.510 -0.158 0.000 1.016 322 N CA 0.583 53.533 53.050 -0.165 0.000 0.870 322 N CB -0.056 38.364 38.487 -0.110 0.000 0.979 322 N HN 0.204 nan 8.380 nan 0.000 0.431 323 R N 0.913 121.300 120.500 -0.187 0.000 2.092 323 R HA 0.011 4.352 4.340 0.002 0.000 0.231 323 R C 2.223 178.360 176.300 -0.272 0.000 1.119 323 R CA 0.403 56.369 56.100 -0.224 0.000 0.970 323 R CB -1.039 29.111 30.300 -0.250 0.000 0.864 323 R HN 0.096 nan 8.270 nan 0.000 0.440 324 V N 0.591 120.302 119.914 -0.338 0.000 2.343 324 V HA -0.201 3.921 4.120 0.002 0.000 0.247 324 V C 2.529 178.518 176.094 -0.174 0.000 1.051 324 V CA 1.550 63.688 62.300 -0.271 0.000 1.036 324 V CB -0.473 31.213 31.823 -0.229 0.000 0.654 324 V HN 0.015 nan 8.190 nan 0.000 0.451 325 V N 0.165 119.988 119.914 -0.153 0.000 2.343 325 V HA -0.240 3.882 4.120 0.002 0.000 0.247 325 V C 2.284 178.311 176.094 -0.112 0.000 1.051 325 V CA 2.154 64.384 62.300 -0.117 0.000 1.036 325 V CB -0.705 31.053 31.823 -0.110 0.000 0.654 325 V HN 0.556 nan 8.190 nan 0.000 0.451 326 D N -0.092 120.229 120.400 -0.131 0.000 2.149 326 D HA -0.157 4.485 4.640 0.002 0.000 0.198 326 D C 1.947 178.163 176.300 -0.140 0.000 0.990 326 D CA 1.119 55.040 54.000 -0.132 0.000 0.839 326 D CB -0.301 40.403 40.800 -0.159 0.000 0.948 326 D HN 0.344 nan 8.370 nan 0.000 0.460 327 L N 0.331 121.453 121.223 -0.168 0.000 2.046 327 L HA -0.078 4.263 4.340 0.002 0.000 0.208 327 L C 2.195 178.970 176.870 -0.159 0.000 1.077 327 L CA 1.509 56.240 54.840 -0.182 0.000 0.747 327 L CB -0.475 41.465 42.059 -0.199 0.000 0.896 327 L HN -0.026 nan 8.230 nan 0.000 0.432 328 M N -1.137 118.392 119.600 -0.118 0.000 2.159 328 M HA -0.153 4.329 4.480 0.002 0.000 0.263 328 M C 2.266 178.591 176.300 0.041 0.000 1.063 328 M CA 1.599 56.888 55.300 -0.019 0.000 1.110 328 M CB -0.598 32.043 32.600 0.068 0.000 1.374 328 M HN 0.437 nan 8.290 nan 0.000 0.411 329 A N -0.509 122.301 122.820 -0.017 0.000 1.933 329 A HA -0.222 4.099 4.320 0.002 0.000 0.218 329 A C 2.043 179.621 177.584 -0.009 0.000 1.175 329 A CA 1.681 53.706 52.037 -0.021 0.000 0.628 329 A CB -1.192 17.785 19.000 -0.038 0.000 0.814 329 A HN 0.576 nan 8.150 nan 0.000 0.444 330 H N -0.467 118.541 119.070 -0.104 0.000 2.357 330 H HA -0.049 4.508 4.556 0.002 0.000 0.301 330 H C 1.982 177.262 175.328 -0.079 0.000 1.082 330 H CA 1.932 57.928 56.048 -0.087 0.000 1.342 330 H CB -0.158 29.531 29.762 -0.121 0.000 1.389 330 H HN 0.484 nan 8.280 nan 0.000 0.511 331 M N 0.275 119.734 119.600 -0.234 0.000 2.117 331 M HA -0.128 4.353 4.480 0.002 0.000 0.262 331 M C 2.853 179.158 176.300 0.008 0.000 1.065 331 M CA 1.551 56.665 55.300 -0.311 0.000 1.114 331 M CB -0.218 32.060 32.600 -0.537 0.000 1.361 331 M HN 0.319 nan 8.290 nan 0.000 0.408 332 A N 0.326 123.200 122.820 0.090 0.000 1.940 332 A HA -0.171 4.151 4.320 0.002 0.000 0.219 332 A C 2.265 179.839 177.584 -0.018 0.000 1.176 332 A CA 2.099 54.171 52.037 0.058 0.000 0.631 332 A CB -0.955 18.022 19.000 -0.039 0.000 0.814 332 A HN 0.603 nan 8.150 nan 0.000 0.446 333 S N -0.906 114.749 115.700 -0.076 0.000 2.481 333 S HA -0.026 4.445 4.470 0.002 0.000 0.231 333 S C 1.441 175.991 174.600 -0.085 0.000 0.996 333 S CA 1.023 59.171 58.200 -0.087 0.000 0.942 333 S CB -0.056 63.081 63.200 -0.106 0.000 0.768 333 S HN 0.467 nan 8.310 nan 0.000 0.520 334 K N 0.900 121.252 120.400 -0.080 0.000 2.361 334 K HA 0.293 4.614 4.320 0.002 0.000 0.194 334 K C 0.534 177.142 176.600 0.013 0.000 1.032 334 K CA 0.074 56.342 56.287 -0.032 0.000 1.048 334 K CB -0.050 32.457 32.500 0.011 0.000 0.842 334 K HN 0.456 nan 8.250 nan 0.000 0.526 335 E N 0.000 120.222 120.200 0.037 0.000 2.725 335 E HA 0.000 4.351 4.350 0.002 0.000 0.291 335 E CA 0.000 56.425 56.400 0.042 0.000 0.976 335 E CB 0.000 29.728 29.700 0.047 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440