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 1xik_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.453 177.584 -0.218 0.000 1.274 1 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 1 A CB 0.000 18.916 19.000 -0.141 0.000 0.831 2 Y N 1.294 121.322 120.300 -0.453 0.000 2.301 2 Y HA 0.626 5.179 4.550 0.005 0.000 0.325 2 Y C 0.312 176.059 175.900 -0.256 0.000 1.203 2 Y CA 0.878 58.636 58.100 -0.568 0.000 1.255 2 Y CB 1.132 39.132 38.460 -0.767 0.000 1.232 2 Y HN 0.208 nan 8.280 nan 0.000 0.501 3 T N 2.990 116.845 114.554 -1.165 0.000 2.952 3 T HA 0.221 4.574 4.350 0.006 0.000 0.305 3 T C 0.557 174.786 174.700 -0.785 0.000 1.064 3 T CA -0.032 61.670 62.100 -0.663 0.000 1.008 3 T CB 0.884 69.557 68.868 -0.325 0.000 1.078 3 T HN 0.793 nan 8.240 nan 0.000 0.459 4 T N 1.540 115.902 114.554 -0.320 0.000 3.072 4 T HA 0.185 4.539 4.350 0.006 0.000 0.266 4 T C 0.213 174.929 174.700 0.027 0.000 1.127 4 T CA 0.397 62.445 62.100 -0.087 0.000 1.107 4 T CB -0.376 68.528 68.868 0.060 0.000 0.910 4 T HN 0.481 nan 8.240 nan 0.000 0.513 5 F N 2.761 122.605 119.950 -0.177 0.000 3.361 5 F HA 0.360 4.891 4.527 0.007 0.000 0.390 5 F C -0.268 175.455 175.800 -0.128 0.000 1.251 5 F CA -1.294 56.631 58.000 -0.124 0.000 1.260 5 F CB 0.928 39.880 39.000 -0.081 0.000 1.847 5 F HN 0.126 nan 8.300 nan 0.000 0.673 6 S N 3.376 118.871 115.700 -0.341 0.000 2.537 6 S HA 0.081 4.554 4.470 0.006 0.000 0.286 6 S C 0.701 175.181 174.600 -0.200 0.000 1.299 6 S CA -0.578 57.475 58.200 -0.245 0.000 1.067 6 S CB 1.346 64.393 63.200 -0.254 0.000 0.864 6 S HN 0.678 nan 8.310 nan 0.000 0.494 7 Q N 1.424 121.188 119.800 -0.061 0.000 2.403 7 Q HA 0.091 4.434 4.340 0.006 0.000 0.203 7 Q C 0.034 176.023 176.000 -0.018 0.000 0.932 7 Q CA 0.376 56.184 55.803 0.009 0.000 0.945 7 Q CB 0.025 28.783 28.738 0.033 0.000 1.045 7 Q HN 0.739 nan 8.270 nan 0.000 0.511 8 T N 1.380 115.899 114.554 -0.059 0.000 2.845 8 T HA 0.176 4.529 4.350 0.006 0.000 0.288 8 T C 0.101 174.765 174.700 -0.060 0.000 0.980 8 T CA -0.389 61.684 62.100 -0.045 0.000 1.071 8 T CB 1.387 70.228 68.868 -0.044 0.000 0.941 8 T HN -0.015 nan 8.240 nan 0.000 0.487 9 K N 4.423 124.802 120.400 -0.035 0.000 2.292 9 K HA 0.107 4.430 4.320 0.006 0.000 0.290 9 K C 0.030 176.606 176.600 -0.040 0.000 1.083 9 K CA -0.562 55.703 56.287 -0.036 0.000 0.918 9 K CB 0.010 32.501 32.500 -0.015 0.000 1.089 9 K HN 0.652 nan 8.250 nan 0.000 0.473 10 N N 2.462 121.128 118.700 -0.057 0.000 2.335 10 N HA 0.086 4.830 4.740 0.006 0.000 0.304 10 N C -1.232 174.251 175.510 -0.046 0.000 1.135 10 N CA -0.787 52.235 53.050 -0.046 0.000 0.817 10 N CB 1.632 40.089 38.487 -0.051 0.000 1.294 10 N HN 0.377 nan 8.380 nan 0.000 0.497 11 D N 0.691 121.071 120.400 -0.033 0.000 2.352 11 D HA 0.074 4.718 4.640 0.006 0.000 0.245 11 D C 0.565 176.840 176.300 -0.041 0.000 1.224 11 D CA 0.040 54.019 54.000 -0.035 0.000 0.879 11 D CB 0.703 41.488 40.800 -0.025 0.000 1.057 11 D HN 0.468 nan 8.370 nan 0.000 0.491 12 Q N 2.623 122.389 119.800 -0.055 0.000 2.364 12 Q HA -0.070 4.273 4.340 0.006 0.000 0.209 12 Q C 1.754 177.718 176.000 -0.060 0.000 0.977 12 Q CA 0.728 56.494 55.803 -0.061 0.000 0.885 12 Q CB 0.309 28.999 28.738 -0.080 0.000 0.941 12 Q HN 0.631 nan 8.270 nan 0.000 0.464 13 L N 0.137 121.323 121.223 -0.061 0.000 2.376 13 L HA -0.125 4.218 4.340 0.006 0.000 0.219 13 L C 1.526 178.352 176.870 -0.073 0.000 1.133 13 L CA 1.019 55.812 54.840 -0.078 0.000 0.816 13 L CB -0.004 42.015 42.059 -0.067 0.000 0.933 13 L HN 0.090 nan 8.230 nan 0.000 0.449 14 K N -0.900 119.475 120.400 -0.042 0.000 2.373 14 K HA 0.139 4.462 4.320 0.006 0.000 0.202 14 K C 0.098 176.701 176.600 0.006 0.000 1.025 14 K CA -0.200 56.076 56.287 -0.019 0.000 1.115 14 K CB 0.664 33.159 32.500 -0.008 0.000 0.858 14 K HN 0.124 nan 8.250 nan 0.000 0.525 15 E N 2.009 122.210 120.200 0.002 0.000 2.349 15 E HA 0.181 4.534 4.350 0.006 0.000 0.262 15 E C -2.356 174.283 176.600 0.065 0.000 1.088 15 E CA -1.986 54.434 56.400 0.034 0.000 0.899 15 E CB 0.505 30.215 29.700 0.017 0.000 1.044 15 E HN -0.012 nan 8.360 nan 0.000 0.420 16 P HA 0.152 nan 4.420 nan 0.000 0.276 16 P C 0.650 178.017 177.300 0.111 0.000 1.252 16 P CA -0.176 63.022 63.100 0.164 0.000 0.802 16 P CB 0.756 32.587 31.700 0.217 0.000 1.035 17 M N -0.510 119.160 119.600 0.116 0.000 2.159 17 M HA -0.058 4.426 4.480 0.006 0.000 0.263 17 M C 0.221 176.234 176.300 -0.480 0.000 1.063 17 M CA 2.124 57.321 55.300 -0.171 0.000 1.110 17 M CB -0.364 32.105 32.600 -0.218 0.000 1.374 17 M HN 0.250 nan 8.290 nan 0.000 0.411 18 F N -2.151 117.840 119.950 0.068 0.000 2.577 18 F HA 0.366 4.896 4.527 0.005 0.000 0.318 18 F C 0.058 175.862 175.800 0.007 0.000 1.065 18 F CA -1.050 56.873 58.000 -0.128 0.000 0.929 18 F CB 1.077 39.862 39.000 -0.357 0.000 1.237 18 F HN 0.015 nan 8.300 nan 0.000 0.468 19 F N -1.029 119.129 119.950 0.346 0.000 2.871 19 F HA -0.196 4.334 4.527 0.005 0.000 0.326 19 F C 1.115 177.102 175.800 0.311 0.000 0.675 19 F CA 0.389 58.569 58.000 0.300 0.000 1.188 19 F CB -1.889 37.172 39.000 0.101 0.000 1.567 19 F HN 0.613 nan 8.300 nan 0.000 0.325 20 G N -0.380 108.609 108.800 0.314 0.000 2.494 20 G HA2 0.380 4.344 3.960 0.006 0.000 0.270 20 G HA3 0.380 4.344 3.960 0.006 0.000 0.270 20 G C -0.245 174.769 174.900 0.190 0.000 1.423 20 G CA -0.061 45.172 45.100 0.221 0.000 1.055 20 G HN 0.382 nan 8.290 nan 0.000 0.536 21 Q N 0.148 120.009 119.800 0.102 0.000 2.332 21 Q HA 0.220 4.563 4.340 0.006 0.000 0.263 21 Q C -2.263 173.744 176.000 0.011 0.000 0.979 21 Q CA -1.227 54.603 55.803 0.045 0.000 0.885 21 Q CB 0.738 29.471 28.738 -0.008 0.000 1.218 21 Q HN 0.078 nan 8.270 nan 0.000 0.405 22 P HA -0.071 nan 4.420 nan 0.000 0.267 22 P C -0.969 176.258 177.300 -0.122 0.000 1.200 22 P CA -0.137 62.935 63.100 -0.046 0.000 0.772 22 P CB 0.501 32.097 31.700 -0.174 0.000 0.855 23 V N 3.467 123.324 119.914 -0.095 0.000 2.599 23 V HA -0.068 4.056 4.120 0.006 0.000 0.300 23 V C 1.425 177.364 176.094 -0.258 0.000 1.034 23 V CA 0.686 62.900 62.300 -0.143 0.000 1.115 23 V CB 0.035 31.805 31.823 -0.089 0.000 0.934 23 V HN 0.712 nan 8.190 nan 0.000 0.485 24 N N 4.350 122.810 118.700 -0.399 0.000 2.531 24 N HA 0.049 4.793 4.740 0.006 0.000 0.223 24 N C 0.174 175.421 175.510 -0.439 0.000 1.023 24 N CA 0.100 52.647 53.050 -0.838 0.000 1.124 24 N CB -0.306 37.344 38.487 -1.395 0.000 1.427 24 N HN 0.361 nan 8.380 nan 0.000 0.558 25 V N 1.070 120.822 119.914 -0.270 0.000 2.530 25 V HA 0.568 4.691 4.120 0.006 0.000 0.282 25 V C 0.141 176.182 176.094 -0.090 0.000 1.048 25 V CA -0.891 61.393 62.300 -0.028 0.000 0.997 25 V CB 0.576 32.386 31.823 -0.022 0.000 0.987 25 V HN 0.585 nan 8.190 nan 0.000 0.477 26 A N 7.212 130.000 122.820 -0.054 0.000 2.391 26 A HA 0.647 4.970 4.320 0.006 0.000 0.316 26 A C 0.344 177.735 177.584 -0.321 0.000 1.381 26 A CA -0.607 51.321 52.037 -0.182 0.000 0.998 26 A CB -0.076 18.921 19.000 -0.006 0.000 1.147 26 A HN 0.923 nan 8.150 nan 0.000 0.545 27 R N 1.139 121.317 120.500 -0.537 0.000 2.807 27 R HA 0.656 4.999 4.340 0.006 0.000 0.276 27 R C -1.522 174.292 176.300 -0.811 0.000 0.979 27 R CA -0.745 55.084 56.100 -0.451 0.000 0.928 27 R CB 0.952 31.140 30.300 -0.187 0.000 1.191 27 R HN 0.425 nan 8.270 nan 0.000 0.471 28 Y N 0.403 120.717 120.300 0.024 0.000 2.715 28 Y HA 0.121 4.675 4.550 0.006 0.000 0.255 28 Y C 0.501 176.412 175.900 0.019 0.000 1.139 28 Y CA -0.617 57.500 58.100 0.028 0.000 1.151 28 Y CB 0.573 39.053 38.460 0.033 0.000 1.201 28 Y HN 0.754 nan 8.280 nan 0.000 0.556 29 D N -0.161 120.279 120.400 0.067 0.000 2.333 29 D HA -0.031 4.612 4.640 0.006 0.000 0.208 29 D C 0.336 176.654 176.300 0.029 0.000 0.984 29 D CA 0.410 54.442 54.000 0.053 0.000 0.873 29 D CB 0.354 41.171 40.800 0.029 0.000 0.935 29 D HN 0.550 nan 8.370 nan 0.000 0.521 30 Q N -0.314 119.493 119.800 0.012 0.000 2.462 30 Q HA 0.439 4.782 4.340 0.006 0.000 0.285 30 Q C -1.489 174.511 176.000 -0.001 0.000 1.035 30 Q CA -1.038 54.764 55.803 -0.000 0.000 0.799 30 Q CB 1.807 30.534 28.738 -0.019 0.000 1.452 30 Q HN -0.056 nan 8.270 nan 0.000 0.404 31 Q N 0.731 120.528 119.800 -0.004 0.000 2.379 31 Q HA 0.310 4.653 4.340 0.006 0.000 0.278 31 Q C -0.582 175.381 176.000 -0.062 0.000 1.068 31 Q CA -0.864 54.941 55.803 0.003 0.000 0.816 31 Q CB 2.385 31.157 28.738 0.058 0.000 1.387 31 Q HN 0.863 nan 8.270 nan 0.000 0.413 32 K N 0.964 121.287 120.400 -0.128 0.000 2.044 32 K HA 0.003 4.326 4.320 0.006 0.000 0.204 32 K C -0.460 175.840 176.600 -0.500 0.000 1.049 32 K CA 1.146 57.214 56.287 -0.364 0.000 0.945 32 K CB 0.360 32.573 32.500 -0.478 0.000 0.724 32 K HN 0.527 nan 8.250 nan 0.000 0.440 33 Y N 1.728 122.095 120.300 0.111 0.000 2.447 33 Y HA 0.106 4.659 4.550 0.005 0.000 0.325 33 Y C 0.149 176.053 175.900 0.007 0.000 0.976 33 Y CA -1.561 56.580 58.100 0.067 0.000 1.280 33 Y CB 1.420 39.961 38.460 0.136 0.000 1.104 33 Y HN 0.201 nan 8.280 nan 0.000 0.486 34 D N 1.051 121.493 120.400 0.071 0.000 2.310 34 D HA -0.193 4.451 4.640 0.006 0.000 0.212 34 D C 1.755 177.986 176.300 -0.115 0.000 0.965 34 D CA 0.900 54.900 54.000 0.001 0.000 0.879 34 D CB 0.064 40.857 40.800 -0.011 0.000 0.921 34 D HN 0.537 nan 8.370 nan 0.000 0.510 35 I N -0.290 120.112 120.570 -0.281 0.000 2.264 35 I HA -0.202 3.971 4.170 0.006 0.000 0.248 35 I C 1.622 177.381 176.117 -0.596 0.000 1.111 35 I CA 1.112 62.078 61.300 -0.558 0.000 1.382 35 I CB -0.397 37.032 38.000 -0.950 0.000 1.060 35 I HN -0.164 nan 8.210 nan 0.000 0.418 36 F N 0.808 120.659 119.950 -0.164 0.000 2.171 36 F HA -0.140 4.390 4.527 0.005 0.000 0.300 36 F C 2.517 178.239 175.800 -0.130 0.000 1.090 36 F CA 1.524 59.406 58.000 -0.197 0.000 1.293 36 F CB -1.130 37.879 39.000 0.015 0.000 1.013 36 F HN 0.173 nan 8.300 nan 0.000 0.486 37 E N 0.990 121.253 120.200 0.105 0.000 2.072 37 E HA -0.172 4.181 4.350 0.006 0.000 0.191 37 E C 1.938 178.523 176.600 -0.024 0.000 0.985 37 E CA 1.543 57.999 56.400 0.094 0.000 0.801 37 E CB -0.230 29.533 29.700 0.104 0.000 0.750 37 E HN 0.264 nan 8.360 nan 0.000 0.452 38 K N -0.190 120.143 120.400 -0.112 0.000 2.097 38 K HA -0.058 4.266 4.320 0.006 0.000 0.206 38 K C 2.217 178.681 176.600 -0.225 0.000 1.049 38 K CA 1.337 57.530 56.287 -0.156 0.000 0.933 38 K CB -0.166 32.225 32.500 -0.182 0.000 0.717 38 K HN 0.186 nan 8.250 nan 0.000 0.442 39 L N 0.635 121.630 121.223 -0.380 0.000 2.056 39 L HA -0.162 4.181 4.340 0.006 0.000 0.207 39 L C 2.254 178.936 176.870 -0.314 0.000 1.078 39 L CA 0.989 55.477 54.840 -0.586 0.000 0.749 39 L CB -0.366 40.865 42.059 -1.381 0.000 0.901 39 L HN 0.171 nan 8.230 nan 0.000 0.433 40 I N -0.077 120.456 120.570 -0.061 0.000 2.163 40 I HA -0.328 3.846 4.170 0.006 0.000 0.243 40 I C 2.472 178.657 176.117 0.115 0.000 1.085 40 I CA 1.532 63.001 61.300 0.281 0.000 1.347 40 I CB -0.336 37.818 38.000 0.257 0.000 1.044 40 I HN 0.285 nan 8.210 nan 0.000 0.408 41 E N 0.629 120.828 120.200 -0.001 0.000 2.058 41 E HA -0.291 4.063 4.350 0.006 0.000 0.194 41 E C 2.193 178.730 176.600 -0.105 0.000 0.997 41 E CA 1.396 57.770 56.400 -0.045 0.000 0.801 41 E CB -0.101 29.562 29.700 -0.062 0.000 0.746 41 E HN 0.353 nan 8.360 nan 0.000 0.450 42 K N 0.576 120.866 120.400 -0.184 0.000 2.026 42 K HA -0.231 4.092 4.320 0.006 0.000 0.208 42 K C 2.286 178.555 176.600 -0.551 0.000 1.048 42 K CA 1.428 57.458 56.287 -0.428 0.000 0.929 42 K CB 0.020 32.270 32.500 -0.417 0.000 0.713 42 K HN -0.087 nan 8.250 nan 0.000 0.439 43 Q N 0.868 120.598 119.800 -0.116 0.000 2.050 43 Q HA -0.110 4.234 4.340 0.006 0.000 0.202 43 Q C 1.802 177.928 176.000 0.209 0.000 0.980 43 Q CA 1.616 57.521 55.803 0.171 0.000 0.840 43 Q CB -0.210 28.864 28.738 0.560 0.000 0.898 43 Q HN 0.335 nan 8.270 nan 0.000 0.424 44 L N 0.220 121.541 121.223 0.164 0.000 2.083 44 L HA -0.166 4.178 4.340 0.006 0.000 0.209 44 L C 2.495 179.467 176.870 0.171 0.000 1.083 44 L CA 1.413 56.358 54.840 0.174 0.000 0.752 44 L CB -0.749 41.354 42.059 0.074 0.000 0.899 44 L HN 0.388 nan 8.230 nan 0.000 0.433 45 S N -0.492 115.229 115.700 0.036 0.000 2.447 45 S HA -0.125 4.348 4.470 0.006 0.000 0.233 45 S C 1.533 176.307 174.600 0.291 0.000 1.006 45 S CA 0.780 59.023 58.200 0.071 0.000 0.957 45 S CB -0.373 62.782 63.200 -0.075 0.000 0.773 45 S HN 0.299 nan 8.310 nan 0.000 0.507 46 F N 1.065 121.171 119.950 0.260 0.000 2.765 46 F HA 0.447 4.978 4.527 0.006 0.000 0.302 46 F C 0.543 176.589 175.800 0.410 0.000 1.111 46 F CA -2.574 55.601 58.000 0.291 0.000 1.359 46 F CB -1.259 37.914 39.000 0.289 0.000 1.097 46 F HN 0.191 nan 8.300 nan 0.000 0.577 47 F N 3.781 123.976 119.950 0.409 0.000 2.579 47 F HA 0.048 4.578 4.527 0.006 0.000 0.397 47 F C 0.175 176.169 175.800 0.323 0.000 1.027 47 F CA -0.333 57.840 58.000 0.289 0.000 1.217 47 F CB 0.188 39.299 39.000 0.185 0.000 0.986 47 F HN 0.115 nan 8.300 nan 0.000 0.551 48 W N 6.100 126.930 121.300 -0.784 0.000 3.062 48 W HA 0.596 5.259 4.660 0.005 0.000 0.336 48 W C -1.761 174.317 176.519 -0.735 0.000 1.224 48 W CA -1.353 55.670 57.345 -0.537 0.000 1.159 48 W CB 1.172 30.497 29.460 -0.225 0.000 1.454 48 W HN 0.501 nan 8.180 nan 0.000 0.569 49 R N 1.865 122.230 120.500 -0.225 0.000 2.476 49 R HA 0.315 4.659 4.340 0.006 0.000 0.305 49 R C -1.803 174.467 176.300 -0.049 0.000 0.965 49 R CA -1.543 54.371 56.100 -0.308 0.000 0.867 49 R CB 2.709 32.913 30.300 -0.162 0.000 1.176 49 R HN -0.022 nan 8.270 nan 0.000 0.447 50 P HA -0.209 nan 4.420 nan 0.000 0.214 50 P C 0.262 177.365 177.300 -0.330 0.000 1.169 50 P CA 1.407 64.497 63.100 -0.016 0.000 0.908 50 P CB 0.322 31.934 31.700 -0.145 0.000 0.791 51 E N -0.591 119.286 120.200 -0.539 0.000 2.233 51 E HA -0.232 4.121 4.350 0.006 0.000 0.199 51 E C 1.928 178.418 176.600 -0.183 0.000 1.004 51 E CA 1.206 57.272 56.400 -0.557 0.000 0.819 51 E CB -0.589 28.956 29.700 -0.259 0.000 0.738 51 E HN 0.390 nan 8.360 nan 0.000 0.478 52 E N -0.205 119.950 120.200 -0.076 0.000 2.077 52 E HA -0.076 4.278 4.350 0.006 0.000 0.193 52 E C -0.091 176.545 176.600 0.059 0.000 0.989 52 E CA 0.433 56.844 56.400 0.018 0.000 0.800 52 E CB 0.285 30.017 29.700 0.053 0.000 0.746 52 E HN -0.020 nan 8.360 nan 0.000 0.452 53 V N 2.410 122.376 119.914 0.087 0.000 2.529 53 V HA -0.049 4.075 4.120 0.006 0.000 0.292 53 V C -0.037 176.201 176.094 0.240 0.000 1.028 53 V CA 0.027 62.416 62.300 0.149 0.000 1.074 53 V CB 0.835 32.741 31.823 0.138 0.000 0.958 53 V HN 0.152 nan 8.190 nan 0.000 0.481 54 D N 4.277 124.764 120.400 0.144 0.000 2.336 54 D HA 0.257 4.901 4.640 0.006 0.000 0.249 54 D C 0.522 176.869 176.300 0.079 0.000 1.213 54 D CA -0.223 53.846 54.000 0.115 0.000 0.870 54 D CB 1.384 42.226 40.800 0.071 0.000 1.076 54 D HN 0.381 nan 8.370 nan 0.000 0.483 55 V N 1.433 121.373 119.914 0.042 0.000 3.176 55 V HA 0.130 4.253 4.120 0.006 0.000 0.332 55 V C 1.583 177.653 176.094 -0.041 0.000 1.414 55 V CA 0.413 62.698 62.300 -0.024 0.000 1.133 55 V CB -0.421 31.325 31.823 -0.129 0.000 1.088 55 V HN 0.445 nan 8.190 nan 0.000 0.473 56 S N 1.461 117.154 115.700 -0.011 0.000 2.368 56 S HA -0.337 4.136 4.470 0.006 0.000 0.226 56 S C 1.981 176.570 174.600 -0.017 0.000 1.044 56 S CA 2.063 60.256 58.200 -0.012 0.000 1.062 56 S CB -0.714 62.490 63.200 0.007 0.000 0.931 56 S HN 0.667 nan 8.310 nan 0.000 0.440 57 R N 1.328 121.823 120.500 -0.010 0.000 2.189 57 R HA -0.075 4.268 4.340 0.006 0.000 0.223 57 R C 1.171 177.455 176.300 -0.027 0.000 1.092 57 R CA 1.344 57.437 56.100 -0.012 0.000 0.989 57 R CB -0.438 29.861 30.300 -0.002 0.000 0.876 57 R HN 0.394 nan 8.270 nan 0.000 0.457 58 D N -0.290 120.085 120.400 -0.043 0.000 2.263 58 D HA -0.158 4.485 4.640 0.006 0.000 0.208 58 D C 1.768 178.022 176.300 -0.076 0.000 0.971 58 D CA 0.858 54.811 54.000 -0.078 0.000 0.867 58 D CB 0.020 40.760 40.800 -0.099 0.000 0.929 58 D HN 0.197 nan 8.370 nan 0.000 0.492 59 R N 0.298 120.766 120.500 -0.053 0.000 2.075 59 R HA -0.094 4.250 4.340 0.006 0.000 0.232 59 R C 1.832 178.138 176.300 0.008 0.000 1.126 59 R CA 0.877 56.963 56.100 -0.024 0.000 0.963 59 R CB -0.002 30.285 30.300 -0.022 0.000 0.858 59 R HN 0.087 nan 8.270 nan 0.000 0.435 60 I N 1.642 122.206 120.570 -0.009 0.000 2.090 60 I HA -0.271 3.902 4.170 0.006 0.000 0.236 60 I C 1.654 177.759 176.117 -0.021 0.000 1.064 60 I CA 1.572 62.865 61.300 -0.011 0.000 1.324 60 I CB -1.543 36.449 38.000 -0.013 0.000 1.044 60 I HN 0.167 nan 8.210 nan 0.000 0.399 61 D N 0.347 120.728 120.400 -0.032 0.000 2.157 61 D HA -0.282 4.362 4.640 0.006 0.000 0.191 61 D C 2.132 178.384 176.300 -0.080 0.000 1.004 61 D CA 1.657 55.626 54.000 -0.052 0.000 0.854 61 D CB -0.763 39.999 40.800 -0.064 0.000 0.936 61 D HN 0.463 nan 8.370 nan 0.000 0.446 62 Y N 1.340 121.502 120.300 -0.231 0.000 2.224 62 Y HA -0.233 4.320 4.550 0.006 0.000 0.289 62 Y C 2.468 178.264 175.900 -0.172 0.000 1.146 62 Y CA 2.090 60.015 58.100 -0.292 0.000 1.182 62 Y CB -0.254 37.981 38.460 -0.374 0.000 0.983 62 Y HN 0.085 nan 8.280 nan 0.000 0.524 63 Q N -0.085 119.670 119.800 -0.076 0.000 2.167 63 Q HA -0.136 4.207 4.340 0.006 0.000 0.202 63 Q C 2.099 178.011 176.000 -0.147 0.000 0.970 63 Q CA 1.497 57.236 55.803 -0.107 0.000 0.855 63 Q CB -0.487 28.242 28.738 -0.015 0.000 0.911 63 Q HN 0.434 nan 8.270 nan 0.000 0.438 64 A N 1.251 123.998 122.820 -0.122 0.000 2.066 64 A HA 0.129 4.452 4.320 0.006 0.000 0.218 64 A C 1.128 178.633 177.584 -0.131 0.000 1.157 64 A CA 0.029 52.006 52.037 -0.100 0.000 0.670 64 A CB -0.393 18.567 19.000 -0.066 0.000 0.804 64 A HN 0.397 nan 8.150 nan 0.000 0.453 65 L N 1.058 122.156 121.223 -0.208 0.000 2.514 65 L HA 0.100 4.444 4.340 0.006 0.000 0.280 65 L C -2.175 174.568 176.870 -0.211 0.000 1.223 65 L CA -1.371 53.337 54.840 -0.221 0.000 0.864 65 L CB 0.155 42.004 42.059 -0.351 0.000 1.118 65 L HN 0.110 nan 8.230 nan 0.000 0.494 66 P HA 0.070 nan 4.420 nan 0.000 0.275 66 P C 0.263 177.441 177.300 -0.204 0.000 1.227 66 P CA -0.222 62.783 63.100 -0.159 0.000 0.781 66 P CB 0.899 32.498 31.700 -0.169 0.000 0.906 67 E N 1.980 122.131 120.200 -0.081 0.000 2.169 67 E HA -0.285 4.069 4.350 0.006 0.000 0.202 67 E C 1.540 178.151 176.600 0.018 0.000 1.016 67 E CA 2.030 58.407 56.400 -0.039 0.000 0.817 67 E CB -0.521 29.184 29.700 0.008 0.000 0.736 67 E HN 0.672 nan 8.360 nan 0.000 0.462 68 H N -1.860 117.223 119.070 0.022 0.000 2.502 68 H HA 0.184 4.743 4.556 0.006 0.000 0.283 68 H C 1.720 177.133 175.328 0.141 0.000 1.015 68 H CA 1.022 57.106 56.048 0.059 0.000 1.298 68 H CB -0.016 29.764 29.762 0.029 0.000 1.411 68 H HN 0.180 nan 8.280 nan 0.000 0.556 69 E N 1.040 120.995 120.200 -0.408 0.000 2.112 69 E HA -0.062 4.292 4.350 0.006 0.000 0.190 69 E C 1.817 178.497 176.600 0.134 0.000 0.979 69 E CA 0.450 56.793 56.400 -0.095 0.000 0.814 69 E CB 0.140 29.739 29.700 -0.169 0.000 0.762 69 E HN 0.490 nan 8.360 nan 0.000 0.460 70 K N 0.135 120.511 120.400 -0.040 0.000 2.057 70 K HA -0.171 4.152 4.320 0.006 0.000 0.207 70 K C 2.269 178.993 176.600 0.206 0.000 1.049 70 K CA 1.131 57.398 56.287 -0.033 0.000 0.931 70 K CB -0.260 32.068 32.500 -0.288 0.000 0.714 70 K HN 0.244 nan 8.250 nan 0.000 0.440 71 H N 0.932 120.034 119.070 0.055 0.000 2.387 71 H HA -0.081 4.479 4.556 0.006 0.000 0.299 71 H C 1.954 177.285 175.328 0.006 0.000 1.090 71 H CA 1.376 57.437 56.048 0.022 0.000 1.332 71 H CB 0.125 29.857 29.762 -0.051 0.000 1.386 71 H HN 0.145 nan 8.280 nan 0.000 0.516 72 I N -0.107 120.509 120.570 0.077 0.000 2.163 72 I HA -0.265 3.909 4.170 0.006 0.000 0.240 72 I C 2.467 178.641 176.117 0.094 0.000 1.081 72 I CA 1.036 62.349 61.300 0.023 0.000 1.353 72 I CB -0.518 37.622 38.000 0.233 0.000 1.054 72 I HN 0.140 nan 8.210 nan 0.000 0.407 73 F N 1.711 121.719 119.950 0.098 0.000 2.043 73 F HA -0.322 4.208 4.527 0.006 0.000 0.297 73 F C 2.386 178.133 175.800 -0.088 0.000 1.118 73 F CA 1.843 59.797 58.000 -0.076 0.000 1.202 73 F CB -0.272 38.576 39.000 -0.253 0.000 0.965 73 F HN -0.074 nan 8.300 nan 0.000 0.482 74 I N 0.003 120.600 120.570 0.045 0.000 2.163 74 I HA -0.290 3.883 4.170 0.006 0.000 0.243 74 I C 2.547 178.558 176.117 -0.177 0.000 1.085 74 I CA 1.697 62.942 61.300 -0.092 0.000 1.347 74 I CB -1.646 36.387 38.000 0.055 0.000 1.044 74 I HN 0.166 nan 8.210 nan 0.000 0.408 75 S N 0.897 116.485 115.700 -0.187 0.000 2.370 75 S HA -0.229 4.244 4.470 0.006 0.000 0.226 75 S C 1.790 176.439 174.600 0.082 0.000 1.033 75 S CA 1.792 59.959 58.200 -0.054 0.000 1.011 75 S CB -0.476 62.568 63.200 -0.261 0.000 0.852 75 S HN 0.465 nan 8.310 nan 0.000 0.457 76 N N 1.103 119.791 118.700 -0.021 0.000 2.142 76 N HA -0.036 4.708 4.740 0.006 0.000 0.186 76 N C 1.597 176.983 175.510 -0.206 0.000 1.023 76 N CA 0.702 53.725 53.050 -0.045 0.000 0.852 76 N CB -0.406 38.039 38.487 -0.069 0.000 0.998 76 N HN 0.206 nan 8.380 nan 0.000 0.424 77 L N 1.193 122.188 121.223 -0.381 0.000 2.093 77 L HA -0.010 4.333 4.340 0.006 0.000 0.208 77 L C 1.812 178.470 176.870 -0.353 0.000 1.085 77 L CA 1.658 56.216 54.840 -0.470 0.000 0.755 77 L CB -0.521 41.198 42.059 -0.567 0.000 0.904 77 L HN 0.112 nan 8.230 nan 0.000 0.435 78 K N -1.872 118.402 120.400 -0.211 0.000 2.097 78 K HA -0.240 4.084 4.320 0.006 0.000 0.206 78 K C 2.121 178.677 176.600 -0.074 0.000 1.049 78 K CA 1.641 57.859 56.287 -0.114 0.000 0.933 78 K CB -0.421 32.066 32.500 -0.021 0.000 0.717 78 K HN 0.296 nan 8.250 nan 0.000 0.442 79 Y N 2.420 122.567 120.300 -0.256 0.000 2.200 79 Y HA -0.201 4.353 4.550 0.006 0.000 0.290 79 Y C 2.124 177.855 175.900 -0.282 0.000 1.137 79 Y CA 1.425 59.327 58.100 -0.330 0.000 1.163 79 Y CB -0.282 37.846 38.460 -0.554 0.000 0.988 79 Y HN 0.079 nan 8.280 nan 0.000 0.518 80 Q N -0.930 118.671 119.800 -0.332 0.000 2.096 80 Q HA -0.197 4.146 4.340 0.006 0.000 0.204 80 Q C 2.119 177.938 176.000 -0.301 0.000 0.982 80 Q CA 2.456 58.034 55.803 -0.375 0.000 0.850 80 Q CB -0.351 28.066 28.738 -0.536 0.000 0.901 80 Q HN 0.416 nan 8.270 nan 0.000 0.422 81 T N 1.399 115.741 114.554 -0.353 0.000 2.684 81 T HA -0.169 4.185 4.350 0.006 0.000 0.267 81 T C 1.760 176.496 174.700 0.060 0.000 1.036 81 T CA 1.194 63.300 62.100 0.010 0.000 1.148 81 T CB -0.315 68.618 68.868 0.109 0.000 0.863 81 T HN 0.163 nan 8.240 nan 0.000 0.436 82 L N 0.916 122.114 121.223 -0.042 0.000 1.989 82 L HA -0.023 4.320 4.340 0.006 0.000 0.211 82 L C 2.247 179.064 176.870 -0.088 0.000 1.071 82 L CA 1.658 56.469 54.840 -0.048 0.000 0.749 82 L CB -0.616 41.408 42.059 -0.059 0.000 0.890 82 L HN 0.241 nan 8.230 nan 0.000 0.431 83 L N -0.726 120.350 121.223 -0.246 0.000 2.042 83 L HA -0.230 4.114 4.340 0.006 0.000 0.210 83 L C 2.195 179.114 176.870 0.082 0.000 1.076 83 L CA 1.530 56.220 54.840 -0.250 0.000 0.749 83 L CB -0.859 40.780 42.059 -0.701 0.000 0.893 83 L HN 0.363 nan 8.230 nan 0.000 0.432 84 D N -0.776 119.785 120.400 0.268 0.000 2.234 84 D HA -0.079 4.564 4.640 0.006 0.000 0.205 84 D C 2.357 178.753 176.300 0.160 0.000 0.962 84 D CA 0.742 54.953 54.000 0.353 0.000 0.855 84 D CB 0.306 41.413 40.800 0.513 0.000 0.951 84 D HN 0.153 nan 8.370 nan 0.000 0.500 85 S N 0.559 116.327 115.700 0.114 0.000 2.370 85 S HA -0.098 4.375 4.470 0.006 0.000 0.226 85 S C 2.132 176.724 174.600 -0.014 0.000 1.033 85 S CA 0.622 58.845 58.200 0.039 0.000 1.011 85 S CB 0.018 63.237 63.200 0.032 0.000 0.852 85 S HN 0.275 nan 8.310 nan 0.000 0.457 86 I N 1.007 121.572 120.570 -0.009 0.000 2.406 86 I HA -0.101 4.073 4.170 0.006 0.000 0.249 86 I C 2.359 178.418 176.117 -0.096 0.000 1.122 86 I CA 0.839 62.109 61.300 -0.050 0.000 1.431 86 I CB -0.170 37.837 38.000 0.011 0.000 1.087 86 I HN 0.185 nan 8.210 nan 0.000 0.424 87 Q N 0.482 120.277 119.800 -0.008 0.000 2.436 87 Q HA -0.013 4.331 4.340 0.006 0.000 0.209 87 Q C 2.144 178.033 176.000 -0.185 0.000 0.965 87 Q CA 1.087 56.868 55.803 -0.037 0.000 0.910 87 Q CB -0.259 28.593 28.738 0.191 0.000 0.980 87 Q HN 0.562 nan 8.270 nan 0.000 0.491 88 G N 1.399 110.117 108.800 -0.136 0.000 2.408 88 G HA2 -0.226 3.738 3.960 0.006 0.000 0.215 88 G HA3 -0.226 3.738 3.960 0.006 0.000 0.215 88 G C 1.549 176.316 174.900 -0.223 0.000 1.156 88 G CA 0.623 45.615 45.100 -0.180 0.000 0.793 88 G HN 0.415 nan 8.290 nan 0.000 0.535 89 R N -0.228 120.138 120.500 -0.224 0.000 2.146 89 R HA 0.246 4.589 4.340 0.006 0.000 0.206 89 R C 2.365 178.462 176.300 -0.338 0.000 1.049 89 R CA 1.086 57.041 56.100 -0.241 0.000 1.029 89 R CB -0.510 29.676 30.300 -0.191 0.000 0.949 89 R HN 0.139 nan 8.270 nan 0.000 0.471 90 S N 2.364 117.785 115.700 -0.465 0.000 2.359 90 S HA -0.051 4.422 4.470 0.006 0.000 0.223 90 S C -0.940 173.286 174.600 -0.623 0.000 1.039 90 S CA 1.456 59.198 58.200 -0.763 0.000 1.042 90 S CB -1.019 61.265 63.200 -1.527 0.000 0.915 90 S HN 0.278 nan 8.310 nan 0.000 0.439 91 P HA -0.030 nan 4.420 nan 0.000 0.216 91 P C 1.032 178.124 177.300 -0.346 0.000 1.150 91 P CA 0.984 63.778 63.100 -0.510 0.000 0.837 91 P CB -0.096 30.996 31.700 -1.014 0.000 0.786 92 N N -0.997 117.502 118.700 -0.335 0.000 2.135 92 N HA -0.067 4.676 4.740 0.006 0.000 0.186 92 N C 1.738 177.142 175.510 -0.177 0.000 1.027 92 N CA 0.962 53.880 53.050 -0.221 0.000 0.849 92 N CB -1.043 37.326 38.487 -0.196 0.000 1.002 92 N HN -0.025 nan 8.380 nan 0.000 0.425 93 V N 1.329 121.120 119.914 -0.206 0.000 2.427 93 V HA -0.096 4.028 4.120 0.006 0.000 0.248 93 V C 2.271 178.291 176.094 -0.122 0.000 1.051 93 V CA 1.760 63.962 62.300 -0.163 0.000 1.048 93 V CB -0.754 30.965 31.823 -0.174 0.000 0.666 93 V HN 0.282 nan 8.190 nan 0.000 0.456 94 A N -0.671 122.071 122.820 -0.130 0.000 1.935 94 A HA 0.091 4.414 4.320 0.006 0.000 0.214 94 A C 2.120 179.715 177.584 0.019 0.000 1.178 94 A CA 1.079 53.105 52.037 -0.018 0.000 0.640 94 A CB -0.189 18.869 19.000 0.097 0.000 0.825 94 A HN 0.470 nan 8.150 nan 0.000 0.447 95 L N -0.999 120.226 121.223 0.004 0.000 2.221 95 L HA 0.096 4.439 4.340 0.006 0.000 0.202 95 L C 2.374 179.291 176.870 0.078 0.000 1.074 95 L CA 0.285 55.172 54.840 0.079 0.000 0.795 95 L CB -0.592 41.544 42.059 0.129 0.000 0.960 95 L HN 0.272 nan 8.230 nan 0.000 0.458 96 L N 0.650 121.876 121.223 0.005 0.000 2.051 96 L HA -0.192 4.151 4.340 0.006 0.000 0.214 96 L C -0.329 176.574 176.870 0.054 0.000 1.076 96 L CA 1.676 56.525 54.840 0.015 0.000 0.758 96 L CB -1.558 40.486 42.059 -0.024 0.000 0.890 96 L HN 0.250 nan 8.230 nan 0.000 0.433 97 P HA -0.087 nan 4.420 nan 0.000 0.234 97 P C 1.321 178.802 177.300 0.302 0.000 1.167 97 P CA 1.129 64.226 63.100 -0.005 0.000 0.763 97 P CB 0.152 31.770 31.700 -0.136 0.000 0.835 98 L N -2.449 118.890 121.223 0.193 0.000 2.701 98 L HA 0.233 4.576 4.340 0.006 0.000 0.238 98 L C 0.931 177.856 176.870 0.092 0.000 1.106 98 L CA -0.244 54.666 54.840 0.117 0.000 0.898 98 L CB 0.085 42.068 42.059 -0.127 0.000 1.188 98 L HN -0.136 nan 8.230 nan 0.000 0.508 99 I N 0.429 121.047 120.570 0.079 0.000 2.529 99 I HA -0.037 4.137 4.170 0.006 0.000 0.284 99 I C 0.963 177.049 176.117 -0.051 0.000 1.082 99 I CA 0.401 61.642 61.300 -0.098 0.000 1.406 99 I CB 1.308 39.229 38.000 -0.132 0.000 1.405 99 I HN 0.100 nan 8.210 nan 0.000 0.548 100 S N 5.636 121.271 115.700 -0.108 0.000 2.730 100 S HA 0.372 4.845 4.470 0.006 0.000 0.244 100 S C -0.005 174.557 174.600 -0.063 0.000 1.022 100 S CA -0.529 57.647 58.200 -0.041 0.000 1.014 100 S CB -0.417 62.802 63.200 0.031 0.000 0.963 100 S HN 0.554 nan 8.310 nan 0.000 0.540 101 I N -2.138 118.374 120.570 -0.098 0.000 2.545 101 I HA 0.560 4.733 4.170 0.006 0.000 0.292 101 I C -2.457 173.619 176.117 -0.069 0.000 1.040 101 I CA -2.824 58.433 61.300 -0.071 0.000 1.068 101 I CB 2.274 40.254 38.000 -0.033 0.000 1.251 101 I HN -0.289 nan 8.210 nan 0.000 0.424 102 P HA -0.211 nan 4.420 nan 0.000 0.217 102 P C 1.147 178.459 177.300 0.020 0.000 1.150 102 P CA 1.552 64.608 63.100 -0.073 0.000 0.832 102 P CB 0.025 31.608 31.700 -0.194 0.000 0.787 103 E N 0.321 120.559 120.200 0.064 0.000 2.110 103 E HA -0.173 4.181 4.350 0.006 0.000 0.193 103 E C 2.016 178.745 176.600 0.216 0.000 0.988 103 E CA 1.018 57.553 56.400 0.224 0.000 0.804 103 E CB -1.267 28.593 29.700 0.266 0.000 0.745 103 E HN 0.181 nan 8.360 nan 0.000 0.458 104 L N 1.611 122.837 121.223 0.005 0.000 2.131 104 L HA 0.002 4.346 4.340 0.006 0.000 0.206 104 L C 2.428 179.289 176.870 -0.016 0.000 1.087 104 L CA 1.813 56.525 54.840 -0.214 0.000 0.767 104 L CB -0.513 41.235 42.059 -0.518 0.000 0.917 104 L HN 0.154 nan 8.230 nan 0.000 0.441 105 E N -1.081 119.115 120.200 -0.006 0.000 2.051 105 E HA -0.222 4.131 4.350 0.006 0.000 0.192 105 E C 1.757 178.413 176.600 0.093 0.000 0.991 105 E CA 1.877 58.292 56.400 0.024 0.000 0.799 105 E CB -0.009 29.699 29.700 0.014 0.000 0.748 105 E HN 0.513 nan 8.360 nan 0.000 0.449 106 T N 0.866 115.530 114.554 0.184 0.000 2.821 106 T HA -0.152 4.201 4.350 0.006 0.000 0.267 106 T C 1.172 176.020 174.700 0.246 0.000 1.046 106 T CA 0.974 63.208 62.100 0.224 0.000 1.139 106 T CB -0.432 68.657 68.868 0.370 0.000 0.871 106 T HN 0.446 nan 8.240 nan 0.000 0.454 107 W N 1.676 123.071 121.300 0.157 0.000 2.335 107 W HA -0.214 4.449 4.660 0.005 0.000 0.311 107 W C 1.771 178.458 176.519 0.280 0.000 1.213 107 W CA 0.740 58.215 57.345 0.216 0.000 1.274 107 W CB -0.467 29.135 29.460 0.238 0.000 1.148 107 W HN 0.026 nan 8.180 nan 0.000 0.498 108 V N 1.501 121.360 119.914 -0.092 0.000 2.332 108 V HA -0.313 3.810 4.120 0.006 0.000 0.248 108 V C 2.239 178.177 176.094 -0.260 0.000 1.055 108 V CA 2.425 64.620 62.300 -0.175 0.000 1.038 108 V CB -0.871 30.924 31.823 -0.048 0.000 0.651 108 V HN 0.194 nan 8.190 nan 0.000 0.450 109 E N -0.465 119.657 120.200 -0.129 0.000 2.110 109 E HA -0.178 4.176 4.350 0.006 0.000 0.193 109 E C 2.269 178.825 176.600 -0.073 0.000 0.988 109 E CA 1.747 58.086 56.400 -0.101 0.000 0.804 109 E CB -0.236 29.443 29.700 -0.036 0.000 0.745 109 E HN 0.588 nan 8.360 nan 0.000 0.458 110 T N 0.602 115.119 114.554 -0.063 0.000 2.770 110 T HA -0.155 4.199 4.350 0.006 0.000 0.263 110 T C 1.220 175.892 174.700 -0.047 0.000 1.039 110 T CA 1.064 63.185 62.100 0.036 0.000 1.142 110 T CB -0.322 68.633 68.868 0.146 0.000 0.868 110 T HN 0.371 nan 8.240 nan 0.000 0.435 111 W N 2.865 123.716 121.300 -0.748 0.000 2.333 111 W HA -0.079 4.584 4.660 0.005 0.000 0.316 111 W C 2.531 178.736 176.519 -0.523 0.000 1.215 111 W CA 1.007 57.820 57.345 -0.887 0.000 1.278 111 W CB -1.243 27.416 29.460 -1.335 0.000 1.154 111 W HN 0.250 nan 8.180 nan 0.000 0.486 112 A N 0.109 122.626 122.820 -0.505 0.000 1.908 112 A HA -0.223 4.101 4.320 0.006 0.000 0.218 112 A C 2.115 179.570 177.584 -0.214 0.000 1.181 112 A CA 1.835 53.586 52.037 -0.477 0.000 0.627 112 A CB -1.629 17.104 19.000 -0.446 0.000 0.818 112 A HN 0.471 nan 8.150 nan 0.000 0.445 113 F N 2.150 121.973 119.950 -0.212 0.000 2.134 113 F HA -0.187 4.343 4.527 0.005 0.000 0.299 113 F C 2.670 178.386 175.800 -0.141 0.000 1.097 113 F CA 1.899 59.813 58.000 -0.144 0.000 1.264 113 F CB -0.598 38.351 39.000 -0.086 0.000 1.001 113 F HN 0.314 nan 8.300 nan 0.000 0.479 114 S N -0.218 115.299 115.700 -0.304 0.000 2.419 114 S HA -0.186 4.287 4.470 0.006 0.000 0.233 114 S C 1.755 175.936 174.600 -0.698 0.000 1.016 114 S CA 1.240 59.181 58.200 -0.431 0.000 0.974 114 S CB -0.691 62.548 63.200 0.064 0.000 0.786 114 S HN 0.546 nan 8.310 nan 0.000 0.492 115 E N 1.602 121.523 120.200 -0.465 0.000 2.150 115 E HA -0.087 4.266 4.350 0.006 0.000 0.193 115 E C 2.455 178.843 176.600 -0.353 0.000 0.985 115 E CA 1.601 57.759 56.400 -0.403 0.000 0.814 115 E CB -0.893 28.743 29.700 -0.107 0.000 0.752 115 E HN 0.948 nan 8.360 nan 0.000 0.466 116 T N -0.345 113.968 114.554 -0.401 0.000 2.867 116 T HA -0.062 4.292 4.350 0.006 0.000 0.268 116 T C 1.961 176.418 174.700 -0.404 0.000 1.057 116 T CA 0.410 62.314 62.100 -0.326 0.000 1.136 116 T CB -0.088 68.624 68.868 -0.261 0.000 0.874 116 T HN -0.055 nan 8.240 nan 0.000 0.466 117 I N 2.020 122.214 120.570 -0.626 0.000 2.226 117 I HA -0.114 4.060 4.170 0.006 0.000 0.245 117 I C 2.468 178.320 176.117 -0.443 0.000 1.100 117 I CA 1.400 62.311 61.300 -0.648 0.000 1.374 117 I CB -1.512 35.925 38.000 -0.940 0.000 1.057 117 I HN 0.486 nan 8.210 nan 0.000 0.413 118 H N 0.160 118.997 119.070 -0.389 0.000 2.319 118 H HA -0.130 4.430 4.556 0.006 0.000 0.299 118 H C 2.512 177.448 175.328 -0.655 0.000 1.092 118 H CA 1.417 57.233 56.048 -0.386 0.000 1.302 118 H CB 0.007 29.681 29.762 -0.145 0.000 1.373 118 H HN 0.236 nan 8.280 nan 0.000 0.497 119 S N 0.469 116.056 115.700 -0.190 0.000 2.370 119 S HA -0.150 4.323 4.470 0.006 0.000 0.226 119 S C 2.053 176.588 174.600 -0.108 0.000 1.033 119 S CA 1.056 59.215 58.200 -0.069 0.000 1.011 119 S CB -0.131 63.074 63.200 0.010 0.000 0.852 119 S HN 0.373 nan 8.310 nan 0.000 0.457 120 R N 1.183 121.578 120.500 -0.174 0.000 2.081 120 R HA -0.079 4.265 4.340 0.006 0.000 0.235 120 R C 2.819 179.070 176.300 -0.081 0.000 1.131 120 R CA 1.598 57.622 56.100 -0.126 0.000 0.960 120 R CB -0.569 29.617 30.300 -0.190 0.000 0.856 120 R HN 0.571 nan 8.270 nan 0.000 0.436 121 S N 0.136 115.732 115.700 -0.173 0.000 2.399 121 S HA -0.169 4.305 4.470 0.006 0.000 0.231 121 S C 1.794 176.441 174.600 0.077 0.000 1.022 121 S CA 0.960 59.148 58.200 -0.019 0.000 0.983 121 S CB -0.426 62.811 63.200 0.063 0.000 0.803 121 S HN 0.287 nan 8.310 nan 0.000 0.480 122 Y N 2.275 122.685 120.300 0.183 0.000 2.242 122 Y HA 0.060 4.614 4.550 0.006 0.000 0.291 122 Y C 3.078 179.116 175.900 0.230 0.000 1.137 122 Y CA 0.668 58.869 58.100 0.169 0.000 1.181 122 Y CB -1.590 36.972 38.460 0.170 0.000 0.989 122 Y HN 0.259 nan 8.280 nan 0.000 0.527 123 T N -1.085 113.701 114.554 0.386 0.000 2.746 123 T HA -0.235 4.119 4.350 0.006 0.000 0.267 123 T C 1.702 176.572 174.700 0.284 0.000 1.039 123 T CA 1.928 64.258 62.100 0.384 0.000 1.142 123 T CB -0.419 68.558 68.868 0.180 0.000 0.866 123 T HN 0.461 nan 8.240 nan 0.000 0.444 124 H N 0.726 119.869 119.070 0.123 0.000 2.353 124 H HA 0.043 4.603 4.556 0.006 0.000 0.300 124 H C 1.982 177.366 175.328 0.093 0.000 1.090 124 H CA 1.475 57.575 56.048 0.088 0.000 1.327 124 H CB -0.518 29.285 29.762 0.068 0.000 1.383 124 H HN 0.347 nan 8.280 nan 0.000 0.508 125 I N -0.273 120.340 120.570 0.072 0.000 2.163 125 I HA -0.242 3.932 4.170 0.006 0.000 0.240 125 I C 2.382 178.473 176.117 -0.043 0.000 1.081 125 I CA 1.320 62.604 61.300 -0.028 0.000 1.353 125 I CB -0.246 37.818 38.000 0.106 0.000 1.054 125 I HN 0.257 nan 8.210 nan 0.000 0.407 126 I N 0.910 121.491 120.570 0.018 0.000 2.127 126 I HA -0.332 3.841 4.170 0.006 0.000 0.241 126 I C 2.721 178.810 176.117 -0.046 0.000 1.075 126 I CA 1.771 63.035 61.300 -0.060 0.000 1.334 126 I CB -0.536 37.403 38.000 -0.100 0.000 1.040 126 I HN 0.302 nan 8.210 nan 0.000 0.405 127 R N 0.835 121.357 120.500 0.036 0.000 2.241 127 R HA -0.106 4.237 4.340 0.006 0.000 0.224 127 R C 1.441 177.725 176.300 -0.027 0.000 1.101 127 R CA 1.402 57.522 56.100 0.033 0.000 0.995 127 R CB -0.681 29.672 30.300 0.088 0.000 0.870 127 R HN 0.413 nan 8.270 nan 0.000 0.463 128 N N 0.876 119.525 118.700 -0.085 0.000 2.336 128 N HA 0.076 4.819 4.740 0.006 0.000 0.189 128 N C 1.305 176.746 175.510 -0.115 0.000 1.113 128 N CA 0.825 53.808 53.050 -0.112 0.000 0.858 128 N CB 0.583 38.951 38.487 -0.199 0.000 0.970 128 N HN 0.556 nan 8.380 nan 0.000 0.471 129 I N -4.290 116.194 120.570 -0.142 0.000 4.774 129 I HA 0.245 4.418 4.170 0.006 0.000 0.330 129 I C 0.131 176.149 176.117 -0.165 0.000 1.287 129 I CA -0.100 61.082 61.300 -0.198 0.000 1.311 129 I CB 0.404 38.167 38.000 -0.395 0.000 1.315 129 I HN -0.350 nan 8.210 nan 0.000 0.459 130 V N 1.737 121.571 119.914 -0.133 0.000 3.267 130 V HA 0.406 4.529 4.120 0.006 0.000 0.317 130 V C 0.716 176.801 176.094 -0.015 0.000 1.131 130 V CA -0.461 61.801 62.300 -0.064 0.000 1.031 130 V CB 1.482 33.254 31.823 -0.086 0.000 1.159 130 V HN 0.169 nan 8.190 nan 0.000 0.454 131 N N 0.322 119.029 118.700 0.011 0.000 2.387 131 N HA 0.067 4.811 4.740 0.006 0.000 0.176 131 N C -0.201 175.324 175.510 0.026 0.000 1.022 131 N CA 0.650 53.712 53.050 0.020 0.000 0.883 131 N CB 0.263 38.766 38.487 0.026 0.000 1.019 131 N HN 0.783 nan 8.380 nan 0.000 0.435 132 D N -0.967 119.449 120.400 0.027 0.000 2.757 132 D HA 0.342 4.985 4.640 0.006 0.000 0.249 132 D C -2.163 174.160 176.300 0.038 0.000 1.168 132 D CA -1.898 52.127 54.000 0.042 0.000 0.870 132 D CB 2.361 43.188 40.800 0.045 0.000 1.411 132 D HN -0.171 nan 8.370 nan 0.000 0.525 133 P HA 0.042 nan 4.420 nan 0.000 0.226 133 P C 1.056 178.435 177.300 0.132 0.000 1.161 133 P CA 0.443 63.588 63.100 0.074 0.000 0.804 133 P CB 0.372 32.225 31.700 0.255 0.000 0.829 134 S N -0.374 115.431 115.700 0.176 0.000 2.440 134 S HA -0.121 4.353 4.470 0.006 0.000 0.240 134 S C 1.879 176.548 174.600 0.115 0.000 1.014 134 S CA 1.343 59.651 58.200 0.181 0.000 0.980 134 S CB -1.223 62.048 63.200 0.119 0.000 0.775 134 S HN 0.027 nan 8.310 nan 0.000 0.499 135 V N 1.046 120.992 119.914 0.055 0.000 2.283 135 V HA -0.115 4.008 4.120 0.006 0.000 0.243 135 V C 2.302 178.393 176.094 -0.006 0.000 1.039 135 V CA 1.315 63.633 62.300 0.030 0.000 1.016 135 V CB -1.187 30.650 31.823 0.023 0.000 0.650 135 V HN 0.364 nan 8.190 nan 0.000 0.449 136 V N -0.271 119.581 119.914 -0.104 0.000 2.223 136 V HA -0.240 3.883 4.120 0.006 0.000 0.244 136 V C 2.352 178.338 176.094 -0.179 0.000 1.045 136 V CA 2.304 64.476 62.300 -0.213 0.000 1.000 136 V CB -0.954 30.586 31.823 -0.471 0.000 0.635 136 V HN 0.402 nan 8.190 nan 0.000 0.445 137 F N 0.546 120.514 119.950 0.029 0.000 2.202 137 F HA -0.168 4.362 4.527 0.006 0.000 0.301 137 F C 2.308 178.126 175.800 0.030 0.000 1.082 137 F CA 1.546 59.562 58.000 0.028 0.000 1.313 137 F CB -0.741 38.276 39.000 0.028 0.000 1.024 137 F HN 0.222 nan 8.300 nan 0.000 0.495 138 D N -0.584 119.929 120.400 0.188 0.000 2.317 138 D HA -0.124 4.519 4.640 0.006 0.000 0.211 138 D C 1.161 177.517 176.300 0.094 0.000 0.966 138 D CA 0.897 54.972 54.000 0.125 0.000 0.876 138 D CB -0.249 40.609 40.800 0.097 0.000 0.927 138 D HN 0.316 nan 8.370 nan 0.000 0.519 139 D N -0.159 120.289 120.400 0.080 0.000 2.325 139 D HA 0.077 4.720 4.640 0.006 0.000 0.234 139 D C 1.717 178.067 176.300 0.083 0.000 1.122 139 D CA 0.091 54.136 54.000 0.075 0.000 0.850 139 D CB 0.021 40.865 40.800 0.073 0.000 0.921 139 D HN 0.145 nan 8.370 nan 0.000 0.513 140 I N -0.974 119.650 120.570 0.091 0.000 2.512 140 I HA -0.121 4.052 4.170 0.006 0.000 0.247 140 I C 2.098 178.261 176.117 0.076 0.000 1.094 140 I CA 0.245 61.599 61.300 0.090 0.000 1.427 140 I CB -0.043 38.022 38.000 0.108 0.000 1.149 140 I HN -0.063 nan 8.210 nan 0.000 0.438 141 V N 0.915 120.871 119.914 0.070 0.000 2.332 141 V HA -0.256 3.868 4.120 0.006 0.000 0.248 141 V C 2.367 178.486 176.094 0.042 0.000 1.055 141 V CA 2.550 64.880 62.300 0.051 0.000 1.038 141 V CB -1.419 30.431 31.823 0.045 0.000 0.651 141 V HN 0.626 nan 8.190 nan 0.000 0.450 142 T N -2.975 111.606 114.554 0.045 0.000 3.086 142 T HA 0.075 4.428 4.350 0.006 0.000 0.250 142 T C 0.876 175.594 174.700 0.031 0.000 1.074 142 T CA -0.121 62.000 62.100 0.034 0.000 0.988 142 T CB -0.441 68.446 68.868 0.033 0.000 0.988 142 T HN 0.347 nan 8.240 nan 0.000 0.530 143 N N 2.649 121.377 118.700 0.047 0.000 2.400 143 N HA 0.014 4.757 4.740 0.006 0.000 0.267 143 N C 0.978 176.492 175.510 0.007 0.000 1.208 143 N CA 0.152 53.227 53.050 0.042 0.000 0.951 143 N CB 0.922 39.471 38.487 0.104 0.000 1.227 143 N HN 0.574 nan 8.380 nan 0.000 0.488 144 E N 2.563 122.740 120.200 -0.038 0.000 2.130 144 E HA -0.295 4.058 4.350 0.006 0.000 0.196 144 E C 1.038 177.595 176.600 -0.070 0.000 0.998 144 E CA 1.371 57.740 56.400 -0.052 0.000 0.806 144 E CB 0.250 29.910 29.700 -0.068 0.000 0.738 144 E HN 0.509 nan 8.360 nan 0.000 0.459 145 Q N 0.265 119.963 119.800 -0.170 0.000 2.124 145 Q HA -0.096 4.248 4.340 0.006 0.000 0.202 145 Q C 1.995 178.083 176.000 0.147 0.000 0.977 145 Q CA 1.193 56.903 55.803 -0.155 0.000 0.850 145 Q CB -0.113 28.166 28.738 -0.765 0.000 0.901 145 Q HN 0.388 nan 8.270 nan 0.000 0.429 146 I N 0.410 121.076 120.570 0.160 0.000 2.163 146 I HA -0.277 3.896 4.170 0.006 0.000 0.240 146 I C 1.952 178.096 176.117 0.044 0.000 1.081 146 I CA 1.484 62.853 61.300 0.115 0.000 1.353 146 I CB -0.853 37.221 38.000 0.124 0.000 1.054 146 I HN 0.396 nan 8.210 nan 0.000 0.407 147 Q N 0.428 120.253 119.800 0.042 0.000 2.291 147 Q HA -0.223 4.120 4.340 0.006 0.000 0.206 147 Q C 1.928 177.940 176.000 0.019 0.000 0.976 147 Q CA 1.213 57.033 55.803 0.029 0.000 0.875 147 Q CB -0.273 28.478 28.738 0.021 0.000 0.927 147 Q HN 0.265 nan 8.270 nan 0.000 0.450 148 K N 1.620 122.031 120.400 0.018 0.000 2.044 148 K HA -0.056 4.268 4.320 0.006 0.000 0.204 148 K C 2.080 178.690 176.600 0.018 0.000 1.049 148 K CA 1.039 57.337 56.287 0.018 0.000 0.945 148 K CB 0.024 32.534 32.500 0.017 0.000 0.724 148 K HN 0.126 nan 8.250 nan 0.000 0.440 149 R N -0.532 119.967 120.500 -0.001 0.000 2.148 149 R HA 0.009 4.353 4.340 0.006 0.000 0.227 149 R C 1.214 177.475 176.300 -0.065 0.000 1.103 149 R CA 1.322 57.353 56.100 -0.115 0.000 0.983 149 R CB -0.096 29.918 30.300 -0.477 0.000 0.874 149 R HN 0.239 nan 8.270 nan 0.000 0.451 150 A N 0.273 123.107 122.820 0.024 0.000 2.348 150 A HA 0.082 4.405 4.320 0.006 0.000 0.224 150 A C 0.253 177.864 177.584 0.045 0.000 1.227 150 A CA -0.391 51.704 52.037 0.098 0.000 0.885 150 A CB -0.045 19.024 19.000 0.115 0.000 0.933 150 A HN 0.385 nan 8.150 nan 0.000 0.506 151 E N -0.311 119.905 120.200 0.027 0.000 2.414 151 E HA 0.293 4.646 4.350 0.006 0.000 0.263 151 E C 1.256 177.867 176.600 0.018 0.000 1.000 151 E CA 0.932 57.342 56.400 0.017 0.000 0.914 151 E CB 0.165 29.871 29.700 0.009 0.000 0.948 151 E HN 0.641 nan 8.360 nan 0.000 0.444 152 G N 3.946 112.747 108.800 0.002 0.000 2.258 152 G HA2 -0.292 3.672 3.960 0.006 0.000 0.233 152 G HA3 -0.292 3.672 3.960 0.006 0.000 0.233 152 G C 0.909 175.831 174.900 0.037 0.000 1.006 152 G CA 0.314 45.404 45.100 -0.015 0.000 0.620 152 G HN 0.590 nan 8.290 nan 0.000 0.511 153 I N 2.107 122.711 120.570 0.057 0.000 2.133 153 I HA -0.140 4.033 4.170 0.006 0.000 0.238 153 I C 3.069 179.258 176.117 0.120 0.000 1.074 153 I CA 2.193 63.538 61.300 0.075 0.000 1.342 153 I CB -0.581 37.448 38.000 0.049 0.000 1.053 153 I HN 0.431 nan 8.210 nan 0.000 0.404 154 S N 0.134 115.904 115.700 0.117 0.000 2.419 154 S HA -0.162 4.312 4.470 0.006 0.000 0.235 154 S C 2.036 176.699 174.600 0.105 0.000 1.019 154 S CA 1.543 59.832 58.200 0.149 0.000 0.982 154 S CB -0.569 62.679 63.200 0.080 0.000 0.789 154 S HN 0.349 nan 8.310 nan 0.000 0.490 155 S N 1.009 116.712 115.700 0.005 0.000 2.348 155 S HA -0.017 4.456 4.470 0.006 0.000 0.221 155 S C 1.572 176.087 174.600 -0.142 0.000 1.033 155 S CA 1.420 59.558 58.200 -0.104 0.000 1.010 155 S CB -0.658 62.395 63.200 -0.244 0.000 0.891 155 S HN 0.663 nan 8.310 nan 0.000 0.442 156 Y N 0.330 120.594 120.300 -0.060 0.000 2.145 156 Y HA -0.163 4.390 4.550 0.006 0.000 0.286 156 Y C 2.326 178.202 175.900 -0.040 0.000 1.145 156 Y CA 1.255 59.292 58.100 -0.103 0.000 1.148 156 Y CB -0.786 37.538 38.460 -0.227 0.000 0.981 156 Y HN 0.214 nan 8.280 nan 0.000 0.507 157 Y N 0.518 120.886 120.300 0.114 0.000 2.070 157 Y HA -0.261 4.293 4.550 0.005 0.000 0.280 157 Y C 2.268 178.180 175.900 0.020 0.000 1.148 157 Y CA 1.534 59.661 58.100 0.046 0.000 1.125 157 Y CB -0.989 37.478 38.460 0.013 0.000 0.975 157 Y HN 0.141 nan 8.280 nan 0.000 0.492 158 D N -0.196 120.313 120.400 0.182 0.000 2.182 158 D HA -0.158 4.486 4.640 0.006 0.000 0.201 158 D C 1.868 178.210 176.300 0.071 0.000 0.986 158 D CA 1.535 55.588 54.000 0.088 0.000 0.847 158 D CB -0.329 40.501 40.800 0.050 0.000 0.942 158 D HN 0.540 nan 8.370 nan 0.000 0.467 159 E N -0.213 120.022 120.200 0.059 0.000 2.112 159 E HA -0.075 4.278 4.350 0.006 0.000 0.190 159 E C 1.989 178.638 176.600 0.082 0.000 0.979 159 E CA 0.016 56.447 56.400 0.052 0.000 0.814 159 E CB -0.024 29.681 29.700 0.008 0.000 0.762 159 E HN 0.105 nan 8.360 nan 0.000 0.460 160 L N 1.510 122.793 121.223 0.101 0.000 2.046 160 L HA -0.161 4.182 4.340 0.006 0.000 0.208 160 L C 1.997 178.930 176.870 0.105 0.000 1.077 160 L CA 1.562 56.466 54.840 0.106 0.000 0.747 160 L CB -0.350 41.782 42.059 0.123 0.000 0.896 160 L HN 0.098 nan 8.230 nan 0.000 0.432 161 I N -0.654 119.976 120.570 0.100 0.000 2.179 161 I HA -0.279 3.894 4.170 0.006 0.000 0.242 161 I C 2.591 178.754 176.117 0.076 0.000 1.088 161 I CA 1.591 62.936 61.300 0.074 0.000 1.357 161 I CB -0.485 37.541 38.000 0.042 0.000 1.051 161 I HN 0.404 nan 8.210 nan 0.000 0.409 162 E N 1.045 121.295 120.200 0.084 0.000 2.058 162 E HA -0.246 4.107 4.350 0.006 0.000 0.194 162 E C 2.350 179.074 176.600 0.206 0.000 0.997 162 E CA 1.604 58.069 56.400 0.107 0.000 0.801 162 E CB -0.050 29.730 29.700 0.133 0.000 0.746 162 E HN 0.452 nan 8.360 nan 0.000 0.450 163 M N -0.223 119.498 119.600 0.202 0.000 2.175 163 M HA -0.109 4.374 4.480 0.006 0.000 0.264 163 M C 2.352 178.799 176.300 0.246 0.000 1.063 163 M CA 1.420 56.864 55.300 0.240 0.000 1.119 163 M CB -0.314 32.362 32.600 0.128 0.000 1.377 163 M HN 0.007 nan 8.290 nan 0.000 0.415 164 T N 0.394 115.059 114.554 0.185 0.000 2.746 164 T HA -0.095 4.258 4.350 0.006 0.000 0.267 164 T C 2.059 176.885 174.700 0.210 0.000 1.039 164 T CA 1.728 63.952 62.100 0.205 0.000 1.142 164 T CB -0.174 68.787 68.868 0.155 0.000 0.866 164 T HN 0.353 nan 8.240 nan 0.000 0.444 165 S N 0.377 116.169 115.700 0.153 0.000 2.368 165 S HA -0.089 4.385 4.470 0.006 0.000 0.225 165 S C 1.771 176.424 174.600 0.088 0.000 1.030 165 S CA 1.064 59.319 58.200 0.090 0.000 0.999 165 S CB -0.476 62.688 63.200 -0.060 0.000 0.844 165 S HN 0.506 nan 8.310 nan 0.000 0.459 166 Y N -0.218 120.157 120.300 0.126 0.000 2.224 166 Y HA -0.129 4.424 4.550 0.005 0.000 0.289 166 Y C 2.093 178.090 175.900 0.161 0.000 1.146 166 Y CA 0.849 59.012 58.100 0.106 0.000 1.182 166 Y CB -0.491 38.029 38.460 0.101 0.000 0.983 166 Y HN 0.432 nan 8.280 nan 0.000 0.524 167 W N 0.225 121.614 121.300 0.148 0.000 2.388 167 W HA -0.164 4.499 4.660 0.004 0.000 0.294 167 W C 2.064 178.632 176.519 0.081 0.000 1.212 167 W CA 2.151 59.540 57.345 0.075 0.000 1.271 167 W CB -0.793 28.663 29.460 -0.006 0.000 1.126 167 W HN 0.200 nan 8.180 nan 0.000 0.535 168 H N -0.791 118.315 119.070 0.061 0.000 2.363 168 H HA -0.085 4.474 4.556 0.005 0.000 0.301 168 H C 2.312 177.565 175.328 -0.124 0.000 1.074 168 H CA 1.803 57.746 56.048 -0.175 0.000 1.354 168 H CB -0.180 29.569 29.762 -0.021 0.000 1.397 168 H HN 0.095 nan 8.280 nan 0.000 0.516 169 L N 0.075 121.342 121.223 0.074 0.000 2.023 169 L HA -0.136 4.207 4.340 0.006 0.000 0.205 169 L C 1.781 178.626 176.870 -0.041 0.000 1.073 169 L CA 1.160 56.004 54.840 0.006 0.000 0.745 169 L CB -0.170 41.881 42.059 -0.014 0.000 0.900 169 L HN 0.296 nan 8.230 nan 0.000 0.435 170 L N -1.369 119.821 121.223 -0.055 0.000 2.515 170 L HA 0.360 4.704 4.340 0.006 0.000 0.223 170 L C 1.032 177.836 176.870 -0.110 0.000 1.079 170 L CA 0.253 54.960 54.840 -0.222 0.000 0.857 170 L CB -0.449 41.266 42.059 -0.575 0.000 1.050 170 L HN 0.353 nan 8.230 nan 0.000 0.476 171 G N 1.123 109.923 108.800 0.001 0.000 2.814 171 G HA2 -0.199 3.764 3.960 0.006 0.000 0.677 171 G HA3 -0.199 3.764 3.960 0.006 0.000 0.677 171 G C -0.471 174.645 174.900 0.359 0.000 1.429 171 G CA -0.752 44.397 45.100 0.083 0.000 0.868 171 G HN 0.182 nan 8.290 nan 0.000 0.553 172 E N 0.295 120.721 120.200 0.378 0.000 2.415 172 E HA 0.451 4.804 4.350 0.006 0.000 0.262 172 E C 0.924 177.656 176.600 0.221 0.000 1.038 172 E CA 1.372 57.970 56.400 0.330 0.000 0.921 172 E CB 0.845 30.690 29.700 0.241 0.000 0.950 172 E HN 1.868 nan 8.360 nan 0.000 0.438 173 G N 1.240 110.090 108.800 0.083 0.000 2.325 173 G HA2 -0.034 3.929 3.960 0.006 0.000 0.285 173 G HA3 -0.034 3.929 3.960 0.006 0.000 0.285 173 G C -0.855 173.815 174.900 -0.384 0.000 1.303 173 G CA -0.398 44.590 45.100 -0.188 0.000 0.970 173 G HN 0.570 nan 8.290 nan 0.000 0.490 174 T N -2.195 112.048 114.554 -0.517 0.000 2.829 174 T HA 0.829 5.182 4.350 0.006 0.000 0.280 174 T C -0.484 173.915 174.700 -0.501 0.000 0.999 174 T CA -0.478 61.414 62.100 -0.346 0.000 0.983 174 T CB 2.079 70.854 68.868 -0.155 0.000 0.968 174 T HN 0.865 nan 8.240 nan 0.000 0.446 175 H N -0.282 118.787 119.070 -0.002 0.000 2.949 175 H HA 0.672 5.231 4.556 0.006 0.000 0.356 175 H C -0.560 174.770 175.328 0.003 0.000 1.212 175 H CA -1.000 55.054 56.048 0.011 0.000 1.136 175 H CB 2.199 31.978 29.762 0.028 0.000 1.869 175 H HN 0.666 nan 8.280 nan 0.000 0.556 176 T N 1.921 116.566 114.554 0.152 0.000 2.809 176 T HA 0.410 4.763 4.350 0.006 0.000 0.296 176 T C -0.950 173.803 174.700 0.088 0.000 1.015 176 T CA -0.647 61.504 62.100 0.085 0.000 0.954 176 T CB 0.467 69.370 68.868 0.058 0.000 0.950 176 T HN 0.197 nan 8.240 nan 0.000 0.450 177 V N 4.758 124.718 119.914 0.076 0.000 2.378 177 V HA 0.369 4.492 4.120 0.006 0.000 0.288 177 V C 0.241 176.372 176.094 0.062 0.000 1.016 177 V CA -1.094 61.255 62.300 0.081 0.000 0.840 177 V CB 1.091 32.986 31.823 0.119 0.000 0.994 177 V HN 0.953 nan 8.190 nan 0.000 0.431 178 N N 4.102 122.833 118.700 0.052 0.000 2.727 178 N HA -0.218 4.526 4.740 0.006 0.000 0.249 178 N C 1.233 176.762 175.510 0.033 0.000 1.048 178 N CA 1.552 54.625 53.050 0.040 0.000 0.714 178 N CB -0.993 37.518 38.487 0.041 0.000 0.959 178 N HN 1.536 nan 8.380 nan 0.000 0.544 179 G N -1.746 107.073 108.800 0.032 0.000 2.162 179 G HA2 -0.347 3.616 3.960 0.006 0.000 0.260 179 G HA3 -0.347 3.616 3.960 0.006 0.000 0.260 179 G C -0.031 174.882 174.900 0.022 0.000 0.976 179 G CA 0.919 46.034 45.100 0.024 0.000 0.655 179 G HN 0.467 nan 8.290 nan 0.000 0.533 180 K N 0.496 120.911 120.400 0.026 0.000 2.259 180 K HA 0.565 4.888 4.320 0.006 0.000 0.249 180 K C -0.235 176.373 176.600 0.015 0.000 0.942 180 K CA -0.541 55.756 56.287 0.017 0.000 0.816 180 K CB 1.687 34.196 32.500 0.015 0.000 1.155 180 K HN 0.076 nan 8.250 nan 0.000 0.428 181 T N 1.282 115.837 114.554 0.001 0.000 2.856 181 T HA 0.321 4.674 4.350 0.006 0.000 0.292 181 T C -0.212 174.474 174.700 -0.024 0.000 0.980 181 T CA -0.427 61.670 62.100 -0.004 0.000 1.091 181 T CB 0.819 69.679 68.868 -0.014 0.000 0.936 181 T HN 0.173 nan 8.240 nan 0.000 0.503 182 V N 3.259 123.162 119.914 -0.019 0.000 2.577 182 V HA 0.434 4.557 4.120 0.006 0.000 0.303 182 V C 0.027 176.106 176.094 -0.026 0.000 1.042 182 V CA -0.819 61.434 62.300 -0.079 0.000 0.872 182 V CB 2.367 34.090 31.823 -0.166 0.000 0.998 182 V HN 0.948 nan 8.190 nan 0.000 0.423 183 T N 4.097 118.616 114.554 -0.059 0.000 2.794 183 T HA 0.597 4.950 4.350 0.006 0.000 0.280 183 T C -0.477 174.228 174.700 0.008 0.000 0.987 183 T CA -0.360 61.723 62.100 -0.028 0.000 0.993 183 T CB 1.608 70.449 68.868 -0.045 0.000 0.939 183 T HN 0.355 nan 8.240 nan 0.000 0.449 184 V N 3.255 123.219 119.914 0.084 0.000 2.325 184 V HA 0.505 4.628 4.120 0.006 0.000 0.280 184 V C 0.002 176.151 176.094 0.091 0.000 1.016 184 V CA -0.681 61.702 62.300 0.137 0.000 0.818 184 V CB 1.362 33.375 31.823 0.316 0.000 1.019 184 V HN 0.899 nan 8.190 nan 0.000 0.434 185 S N 4.102 119.807 115.700 0.008 0.000 2.454 185 S HA 0.468 4.942 4.470 0.006 0.000 0.306 185 S C 0.558 175.082 174.600 -0.128 0.000 1.100 185 S CA -0.586 57.591 58.200 -0.039 0.000 1.087 185 S CB 1.565 64.730 63.200 -0.059 0.000 1.019 185 S HN 0.616 nan 8.310 nan 0.000 0.480 186 L N 5.767 126.895 121.223 -0.159 0.000 2.109 186 L HA 0.263 4.606 4.340 0.006 0.000 0.207 186 L C 2.377 179.006 176.870 -0.402 0.000 1.086 186 L CA 1.706 56.322 54.840 -0.373 0.000 0.760 186 L CB -0.714 41.169 42.059 -0.292 0.000 0.910 186 L HN 0.852 nan 8.230 nan 0.000 0.437 187 R N -0.486 119.868 120.500 -0.244 0.000 2.091 187 R HA -0.232 4.112 4.340 0.006 0.000 0.238 187 R C 2.230 178.408 176.300 -0.204 0.000 1.136 187 R CA 1.673 57.647 56.100 -0.210 0.000 0.959 187 R CB -0.176 30.048 30.300 -0.128 0.000 0.856 187 R HN 0.385 nan 8.270 nan 0.000 0.437 188 E N 0.019 120.117 120.200 -0.170 0.000 2.106 188 E HA -0.153 4.201 4.350 0.006 0.000 0.192 188 E C 1.651 178.161 176.600 -0.149 0.000 0.984 188 E CA 0.874 57.198 56.400 -0.127 0.000 0.806 188 E CB -0.170 29.477 29.700 -0.088 0.000 0.750 188 E HN 0.306 nan 8.360 nan 0.000 0.458 189 L N 0.694 121.767 121.223 -0.250 0.000 2.109 189 L HA -0.048 4.295 4.340 0.006 0.000 0.207 189 L C 1.677 178.390 176.870 -0.263 0.000 1.086 189 L CA 1.729 56.418 54.840 -0.251 0.000 0.760 189 L CB -0.222 41.579 42.059 -0.430 0.000 0.910 189 L HN -0.034 nan 8.230 nan 0.000 0.437 190 K N -0.440 119.681 120.400 -0.465 0.000 2.097 190 K HA -0.201 4.123 4.320 0.006 0.000 0.206 190 K C 2.176 178.732 176.600 -0.074 0.000 1.049 190 K CA 1.412 57.489 56.287 -0.351 0.000 0.933 190 K CB -0.143 32.114 32.500 -0.406 0.000 0.717 190 K HN 0.303 nan 8.250 nan 0.000 0.442 191 K N 1.262 121.613 120.400 -0.081 0.000 2.057 191 K HA -0.088 4.236 4.320 0.006 0.000 0.206 191 K C 1.962 178.598 176.600 0.060 0.000 1.050 191 K CA 1.117 57.408 56.287 0.006 0.000 0.935 191 K CB 0.193 32.680 32.500 -0.021 0.000 0.715 191 K HN -0.010 nan 8.250 nan 0.000 0.439 192 K N 0.680 121.098 120.400 0.029 0.000 2.147 192 K HA -0.164 4.159 4.320 0.006 0.000 0.205 192 K C 2.146 178.779 176.600 0.055 0.000 1.049 192 K CA 0.821 57.148 56.287 0.065 0.000 0.936 192 K CB -0.202 32.334 32.500 0.060 0.000 0.722 192 K HN 0.133 nan 8.250 nan 0.000 0.446 193 L N 0.169 121.423 121.223 0.052 0.000 2.027 193 L HA -0.179 4.164 4.340 0.006 0.000 0.206 193 L C 2.376 179.215 176.870 -0.052 0.000 1.074 193 L CA 1.482 56.317 54.840 -0.008 0.000 0.745 193 L CB -0.690 41.380 42.059 0.019 0.000 0.898 193 L HN 0.067 nan 8.230 nan 0.000 0.433 194 Y N 0.013 120.264 120.300 -0.081 0.000 2.114 194 Y HA -0.306 4.248 4.550 0.007 0.000 0.282 194 Y C 2.236 178.080 175.900 -0.093 0.000 1.165 194 Y CA 2.315 60.373 58.100 -0.070 0.000 1.148 194 Y CB -0.339 38.100 38.460 -0.035 0.000 0.972 194 Y HN 0.213 nan 8.280 nan 0.000 0.504 195 L N -1.575 119.626 121.223 -0.038 0.000 2.093 195 L HA -0.244 4.100 4.340 0.006 0.000 0.208 195 L C 2.817 179.415 176.870 -0.453 0.000 1.085 195 L CA 1.199 55.922 54.840 -0.194 0.000 0.755 195 L CB -0.767 41.276 42.059 -0.026 0.000 0.904 195 L HN 0.422 nan 8.230 nan 0.000 0.435 196 C N 0.078 119.199 119.300 -0.298 0.000 2.446 196 C HA -0.105 4.358 4.460 0.006 0.000 0.277 196 C C 2.735 177.509 174.990 -0.359 0.000 1.275 196 C CA 0.466 59.277 59.018 -0.344 0.000 1.727 196 C CB -0.681 26.969 27.740 -0.150 0.000 2.010 196 C HN 0.418 nan 8.230 nan 0.000 0.486 197 L N 0.210 121.267 121.223 -0.277 0.000 2.046 197 L HA -0.166 4.178 4.340 0.006 0.000 0.208 197 L C 2.656 179.371 176.870 -0.257 0.000 1.077 197 L CA 1.928 56.646 54.840 -0.203 0.000 0.747 197 L CB -0.645 41.290 42.059 -0.206 0.000 0.896 197 L HN 0.374 nan 8.230 nan 0.000 0.432 198 M N -0.601 118.758 119.600 -0.401 0.000 2.117 198 M HA -0.199 4.284 4.480 0.006 0.000 0.262 198 M C 2.518 178.550 176.300 -0.446 0.000 1.065 198 M CA 1.936 57.014 55.300 -0.370 0.000 1.114 198 M CB -0.378 31.996 32.600 -0.377 0.000 1.361 198 M HN 0.130 nan 8.290 nan 0.000 0.408 199 S N -0.876 114.495 115.700 -0.548 0.000 2.382 199 S HA -0.104 4.370 4.470 0.006 0.000 0.228 199 S C 1.818 176.195 174.600 -0.371 0.000 1.027 199 S CA 1.589 59.441 58.200 -0.580 0.000 0.991 199 S CB -0.484 62.218 63.200 -0.830 0.000 0.823 199 S HN 0.392 nan 8.310 nan 0.000 0.469 200 V N 2.895 122.648 119.914 -0.269 0.000 2.453 200 V HA -0.119 4.004 4.120 0.006 0.000 0.247 200 V C 2.565 178.670 176.094 0.017 0.000 1.048 200 V CA 1.889 64.155 62.300 -0.056 0.000 1.049 200 V CB -0.958 30.930 31.823 0.108 0.000 0.672 200 V HN 0.656 nan 8.190 nan 0.000 0.457 201 N N 0.691 119.366 118.700 -0.041 0.000 2.149 201 N HA -0.199 4.545 4.740 0.006 0.000 0.188 201 N C 1.851 177.346 175.510 -0.024 0.000 1.019 201 N CA 1.667 54.728 53.050 0.018 0.000 0.857 201 N CB 0.027 38.522 38.487 0.013 0.000 0.997 201 N HN 0.466 nan 8.380 nan 0.000 0.426 202 A N 1.800 124.460 122.820 -0.267 0.000 1.930 202 A HA -0.075 4.248 4.320 0.006 0.000 0.217 202 A C 2.339 179.854 177.584 -0.114 0.000 1.175 202 A CA 0.707 52.543 52.037 -0.335 0.000 0.627 202 A CB -0.715 17.800 19.000 -0.808 0.000 0.815 202 A HN 0.434 nan 8.150 nan 0.000 0.443 203 L N -0.561 120.596 121.223 -0.109 0.000 1.994 203 L HA -0.184 4.159 4.340 0.006 0.000 0.208 203 L C 2.490 179.387 176.870 0.046 0.000 1.071 203 L CA 1.944 56.730 54.840 -0.090 0.000 0.745 203 L CB -0.380 41.630 42.059 -0.082 0.000 0.892 203 L HN 0.358 nan 8.230 nan 0.000 0.431 204 E N 0.219 120.566 120.200 0.245 0.000 2.072 204 E HA -0.191 4.162 4.350 0.006 0.000 0.191 204 E C 2.069 178.952 176.600 0.472 0.000 0.985 204 E CA 1.407 58.111 56.400 0.507 0.000 0.801 204 E CB -0.235 29.724 29.700 0.430 0.000 0.750 204 E HN 0.673 nan 8.360 nan 0.000 0.452 205 A N -0.077 122.906 122.820 0.272 0.000 2.030 205 A HA 0.104 4.428 4.320 0.006 0.000 0.215 205 A C 2.059 179.734 177.584 0.152 0.000 1.164 205 A CA 0.510 52.653 52.037 0.177 0.000 0.697 205 A CB 0.048 19.110 19.000 0.102 0.000 0.827 205 A HN 0.127 nan 8.150 nan 0.000 0.457 206 I N -2.207 118.465 120.570 0.170 0.000 3.570 206 I HA 0.039 4.212 4.170 0.006 0.000 0.270 206 I C 2.303 178.494 176.117 0.124 0.000 1.162 206 I CA -0.023 61.361 61.300 0.140 0.000 1.413 206 I CB -0.127 37.944 38.000 0.117 0.000 1.437 206 I HN 0.065 nan 8.210 nan 0.000 0.457 207 R N 0.653 121.170 120.500 0.028 0.000 2.103 207 R HA -0.174 4.170 4.340 0.006 0.000 0.242 207 R C 2.199 178.408 176.300 -0.152 0.000 1.142 207 R CA 1.747 57.811 56.100 -0.060 0.000 0.960 207 R CB -0.512 29.674 30.300 -0.191 0.000 0.858 207 R HN 0.197 nan 8.270 nan 0.000 0.439 208 F N -0.432 119.415 119.950 -0.172 0.000 2.128 208 F HA -0.095 4.435 4.527 0.005 0.000 0.295 208 F C 2.090 177.231 175.800 -1.098 0.000 1.100 208 F CA 0.875 58.512 58.000 -0.605 0.000 1.260 208 F CB -0.767 37.907 39.000 -0.542 0.000 1.009 208 F HN -0.084 nan 8.300 nan 0.000 0.476 209 Y N -0.552 119.530 120.300 -0.362 0.000 2.256 209 Y HA -0.202 4.352 4.550 0.006 0.000 0.288 209 Y C 2.506 178.462 175.900 0.093 0.000 1.155 209 Y CA 1.185 59.209 58.100 -0.126 0.000 1.203 209 Y CB -1.074 37.496 38.460 0.182 0.000 0.980 209 Y HN -0.178 nan 8.280 nan 0.000 0.530 210 V N -0.466 119.563 119.914 0.192 0.000 2.427 210 V HA -0.284 3.840 4.120 0.006 0.000 0.248 210 V C 2.399 178.572 176.094 0.133 0.000 1.051 210 V CA 2.017 64.466 62.300 0.248 0.000 1.048 210 V CB -0.938 30.986 31.823 0.169 0.000 0.666 210 V HN 0.585 nan 8.190 nan 0.000 0.456 211 S N -0.023 115.665 115.700 -0.020 0.000 2.383 211 S HA -0.169 4.305 4.470 0.006 0.000 0.227 211 S C 1.964 176.602 174.600 0.064 0.000 1.026 211 S CA 1.225 59.425 58.200 0.000 0.000 0.981 211 S CB -0.638 62.539 63.200 -0.038 0.000 0.818 211 S HN 0.403 nan 8.310 nan 0.000 0.472 212 F N 2.899 122.797 119.950 -0.086 0.000 2.161 212 F HA 0.112 4.642 4.527 0.006 0.000 0.300 212 F C 2.952 178.575 175.800 -0.294 0.000 1.089 212 F CA -0.083 57.718 58.000 -0.332 0.000 1.282 212 F CB -1.602 37.276 39.000 -0.203 0.000 1.010 212 F HN 0.355 nan 8.300 nan 0.000 0.485 213 A N -0.409 122.511 122.820 0.168 0.000 1.908 213 A HA -0.224 4.099 4.320 0.006 0.000 0.218 213 A C 2.430 180.115 177.584 0.168 0.000 1.181 213 A CA 1.958 54.060 52.037 0.108 0.000 0.627 213 A CB -1.471 17.498 19.000 -0.052 0.000 0.818 213 A HN 0.466 nan 8.150 nan 0.000 0.445 214 C N -0.797 118.596 119.300 0.156 0.000 2.432 214 C HA -0.061 4.403 4.460 0.006 0.000 0.277 214 C C 3.225 178.365 174.990 0.250 0.000 1.249 214 C CA 1.147 60.293 59.018 0.214 0.000 1.725 214 C CB -1.399 26.480 27.740 0.232 0.000 2.028 214 C HN 0.612 nan 8.230 nan 0.000 0.477 215 S N 1.046 116.774 115.700 0.046 0.000 2.359 215 S HA -0.134 4.339 4.470 0.006 0.000 0.224 215 S C 1.410 175.955 174.600 -0.092 0.000 1.035 215 S CA 1.646 59.798 58.200 -0.079 0.000 1.018 215 S CB -0.446 62.474 63.200 -0.466 0.000 0.876 215 S HN 0.538 nan 8.310 nan 0.000 0.448 216 F N 1.838 121.768 119.950 -0.034 0.000 2.407 216 F HA 0.155 4.685 4.527 0.005 0.000 0.299 216 F C 2.414 178.093 175.800 -0.202 0.000 1.097 216 F CA -0.232 57.563 58.000 -0.342 0.000 1.422 216 F CB -1.330 37.402 39.000 -0.448 0.000 1.067 216 F HN 0.155 nan 8.300 nan 0.000 0.539 217 A N 0.228 123.151 122.820 0.173 0.000 1.892 217 A HA -0.221 4.102 4.320 0.006 0.000 0.218 217 A C 2.110 179.568 177.584 -0.209 0.000 1.188 217 A CA 1.770 53.762 52.037 -0.076 0.000 0.631 217 A CB -1.379 17.587 19.000 -0.057 0.000 0.822 217 A HN 0.294 nan 8.150 nan 0.000 0.447 218 F N 0.101 120.032 119.950 -0.031 0.000 2.134 218 F HA -0.102 4.428 4.527 0.006 0.000 0.299 218 F C 2.836 178.600 175.800 -0.060 0.000 1.097 218 F CA 1.115 59.098 58.000 -0.029 0.000 1.264 218 F CB -0.597 38.422 39.000 0.032 0.000 1.001 218 F HN 0.261 nan 8.300 nan 0.000 0.479 219 A N -0.214 122.664 122.820 0.098 0.000 1.908 219 A HA -0.191 4.133 4.320 0.006 0.000 0.218 219 A C 2.164 179.824 177.584 0.127 0.000 1.181 219 A CA 1.689 53.734 52.037 0.013 0.000 0.627 219 A CB -0.613 18.078 19.000 -0.515 0.000 0.818 219 A HN 0.298 nan 8.150 nan 0.000 0.445 220 E N -0.516 119.679 120.200 -0.008 0.000 2.265 220 E HA -0.119 4.234 4.350 0.006 0.000 0.196 220 E C 1.651 178.208 176.600 -0.071 0.000 0.996 220 E CA 0.746 57.128 56.400 -0.030 0.000 0.832 220 E CB -0.107 29.309 29.700 -0.474 0.000 0.756 220 E HN 0.527 nan 8.360 nan 0.000 0.491 221 R N 0.457 120.914 120.500 -0.072 0.000 2.356 221 R HA 0.039 4.383 4.340 0.006 0.000 0.234 221 R C -0.011 176.295 176.300 0.009 0.000 0.929 221 R CA 0.114 56.181 56.100 -0.055 0.000 1.084 221 R CB 0.201 30.452 30.300 -0.081 0.000 1.105 221 R HN 0.098 nan 8.270 nan 0.000 0.515 222 E N -0.288 119.947 120.200 0.058 0.000 3.070 222 E HA -0.231 4.123 4.350 0.006 0.000 0.285 222 E C -0.724 175.920 176.600 0.072 0.000 0.972 222 E CA 0.532 56.978 56.400 0.077 0.000 0.915 222 E CB -1.888 27.838 29.700 0.044 0.000 1.466 222 E HN 0.324 nan 8.360 nan 0.000 0.432 223 L N 0.070 121.349 121.223 0.094 0.000 2.330 223 L HA 0.475 4.818 4.340 0.006 0.000 0.271 223 L C 0.983 177.896 176.870 0.072 0.000 1.013 223 L CA -1.333 53.557 54.840 0.083 0.000 0.816 223 L CB 0.867 43.009 42.059 0.137 0.000 1.287 223 L HN -0.034 nan 8.230 nan 0.000 0.435 224 M N 0.870 120.460 119.600 -0.016 0.000 2.303 224 M HA -0.178 4.305 4.480 0.006 0.000 0.189 224 M C 0.743 177.062 176.300 0.031 0.000 0.688 224 M CA 0.570 55.831 55.300 -0.064 0.000 0.479 224 M CB -1.624 30.855 32.600 -0.202 0.000 1.094 224 M HN 0.738 nan 8.290 nan 0.000 0.907 225 E N -0.416 119.819 120.200 0.058 0.000 2.427 225 E HA 0.026 4.380 4.350 0.006 0.000 0.196 225 E C 1.909 178.566 176.600 0.095 0.000 1.028 225 E CA 1.167 57.633 56.400 0.109 0.000 0.864 225 E CB 0.226 29.996 29.700 0.117 0.000 0.813 225 E HN 0.821 nan 8.360 nan 0.000 0.514 226 G N 1.999 110.833 108.800 0.057 0.000 2.404 226 G HA2 -0.296 3.668 3.960 0.006 0.000 0.213 226 G HA3 -0.296 3.668 3.960 0.006 0.000 0.213 226 G C 1.484 176.424 174.900 0.068 0.000 1.189 226 G CA 0.749 45.883 45.100 0.055 0.000 0.796 226 G HN 0.269 nan 8.290 nan 0.000 0.532 227 N N 1.041 119.782 118.700 0.069 0.000 2.094 227 N HA -0.080 4.664 4.740 0.006 0.000 0.191 227 N C 2.299 177.852 175.510 0.071 0.000 1.023 227 N CA 1.937 55.043 53.050 0.094 0.000 0.857 227 N CB -0.297 38.292 38.487 0.169 0.000 1.013 227 N HN 0.248 nan 8.380 nan 0.000 0.426 228 A N 0.199 123.077 122.820 0.098 0.000 1.930 228 A HA -0.110 4.214 4.320 0.006 0.000 0.217 228 A C 2.129 179.833 177.584 0.200 0.000 1.175 228 A CA 1.304 53.441 52.037 0.166 0.000 0.627 228 A CB -0.467 18.637 19.000 0.174 0.000 0.815 228 A HN 0.352 nan 8.150 nan 0.000 0.443 229 K N -0.541 119.933 120.400 0.125 0.000 2.057 229 K HA -0.049 4.274 4.320 0.006 0.000 0.207 229 K C 1.777 178.311 176.600 -0.110 0.000 1.049 229 K CA 1.448 57.757 56.287 0.036 0.000 0.931 229 K CB -0.324 32.185 32.500 0.015 0.000 0.714 229 K HN 0.532 nan 8.250 nan 0.000 0.440 230 I N 1.152 121.665 120.570 -0.094 0.000 2.179 230 I HA -0.303 3.871 4.170 0.006 0.000 0.242 230 I C 2.038 177.980 176.117 -0.291 0.000 1.088 230 I CA 0.942 62.113 61.300 -0.215 0.000 1.357 230 I CB -0.233 37.768 38.000 0.002 0.000 1.051 230 I HN 0.134 nan 8.210 nan 0.000 0.409 231 I N 0.803 121.278 120.570 -0.158 0.000 2.264 231 I HA -0.272 3.901 4.170 0.006 0.000 0.248 231 I C 2.606 178.541 176.117 -0.303 0.000 1.111 231 I CA 1.663 62.795 61.300 -0.280 0.000 1.382 231 I CB -1.337 36.435 38.000 -0.379 0.000 1.060 231 I HN 0.325 nan 8.210 nan 0.000 0.418 232 R N 0.596 121.058 120.500 -0.062 0.000 2.096 232 R HA -0.117 4.226 4.340 0.006 0.000 0.235 232 R C 2.386 178.476 176.300 -0.351 0.000 1.127 232 R CA 1.056 57.095 56.100 -0.101 0.000 0.968 232 R CB -0.447 29.833 30.300 -0.033 0.000 0.861 232 R HN 0.331 nan 8.270 nan 0.000 0.440 233 L N 0.592 121.491 121.223 -0.540 0.000 2.027 233 L HA -0.161 4.183 4.340 0.006 0.000 0.206 233 L C 2.500 178.992 176.870 -0.631 0.000 1.074 233 L CA 1.233 55.565 54.840 -0.845 0.000 0.745 233 L CB -0.373 40.657 42.059 -1.714 0.000 0.898 233 L HN 0.154 nan 8.230 nan 0.000 0.433 234 I N -0.141 120.082 120.570 -0.578 0.000 2.163 234 I HA -0.323 3.850 4.170 0.006 0.000 0.243 234 I C 2.786 178.635 176.117 -0.447 0.000 1.085 234 I CA 1.268 62.247 61.300 -0.535 0.000 1.347 234 I CB -0.414 37.237 38.000 -0.582 0.000 1.044 234 I HN 0.232 nan 8.210 nan 0.000 0.408 235 A N 0.588 123.057 122.820 -0.585 0.000 1.933 235 A HA -0.265 4.058 4.320 0.006 0.000 0.218 235 A C 2.404 179.893 177.584 -0.157 0.000 1.175 235 A CA 1.822 53.555 52.037 -0.507 0.000 0.628 235 A CB -0.675 17.899 19.000 -0.712 0.000 0.814 235 A HN 0.372 nan 8.150 nan 0.000 0.444 236 R N -0.480 119.897 120.500 -0.205 0.000 2.120 236 R HA -0.166 4.178 4.340 0.006 0.000 0.234 236 R C 1.238 177.535 176.300 -0.006 0.000 1.123 236 R CA 1.834 57.838 56.100 -0.159 0.000 0.975 236 R CB -0.240 29.817 30.300 -0.405 0.000 0.866 236 R HN 0.478 nan 8.270 nan 0.000 0.446 237 D N 0.338 120.753 120.400 0.024 0.000 2.120 237 D HA -0.120 4.523 4.640 0.006 0.000 0.202 237 D C 1.751 177.887 176.300 -0.274 0.000 0.972 237 D CA 0.955 55.005 54.000 0.083 0.000 0.837 237 D CB -0.192 40.807 40.800 0.331 0.000 0.989 237 D HN 0.237 nan 8.370 nan 0.000 0.469 238 E N 1.118 121.219 120.200 -0.165 0.000 2.209 238 E HA -0.142 4.212 4.350 0.006 0.000 0.196 238 E C 2.004 178.685 176.600 0.135 0.000 0.993 238 E CA 0.694 57.045 56.400 -0.081 0.000 0.819 238 E CB -0.249 29.484 29.700 0.055 0.000 0.745 238 E HN 0.221 nan 8.360 nan 0.000 0.477 239 A N 1.339 124.280 122.820 0.201 0.000 1.933 239 A HA -0.117 4.206 4.320 0.006 0.000 0.218 239 A C 2.364 180.056 177.584 0.179 0.000 1.175 239 A CA 0.927 53.114 52.037 0.250 0.000 0.628 239 A CB -0.585 18.560 19.000 0.243 0.000 0.814 239 A HN 0.172 nan 8.150 nan 0.000 0.444 240 L N -1.497 119.823 121.223 0.161 0.000 2.056 240 L HA -0.184 4.160 4.340 0.006 0.000 0.207 240 L C 2.535 179.580 176.870 0.292 0.000 1.078 240 L CA 1.567 56.532 54.840 0.210 0.000 0.749 240 L CB -0.876 41.381 42.059 0.331 0.000 0.901 240 L HN 0.569 nan 8.230 nan 0.000 0.433 241 H N 0.123 119.316 119.070 0.204 0.000 2.319 241 H HA -0.219 4.340 4.556 0.006 0.000 0.299 241 H C 2.241 177.527 175.328 -0.070 0.000 1.092 241 H CA 1.528 57.534 56.048 -0.070 0.000 1.302 241 H CB -0.170 29.489 29.762 -0.172 0.000 1.373 241 H HN 0.299 nan 8.280 nan 0.000 0.497 242 L N -0.529 120.815 121.223 0.202 0.000 2.141 242 L HA -0.031 4.313 4.340 0.006 0.000 0.209 242 L C 2.056 178.997 176.870 0.118 0.000 1.094 242 L CA 1.622 56.552 54.840 0.151 0.000 0.763 242 L CB -0.871 41.288 42.059 0.167 0.000 0.908 242 L HN -0.007 nan 8.230 nan 0.000 0.437 243 T N 0.426 115.054 114.554 0.124 0.000 2.821 243 T HA -0.027 4.326 4.350 0.006 0.000 0.267 243 T C 1.847 176.639 174.700 0.153 0.000 1.046 243 T CA 1.386 63.561 62.100 0.125 0.000 1.139 243 T CB -0.801 68.111 68.868 0.074 0.000 0.871 243 T HN 0.638 nan 8.240 nan 0.000 0.454 244 G N 1.681 110.550 108.800 0.115 0.000 2.402 244 G HA2 -0.208 3.755 3.960 0.006 0.000 0.216 244 G HA3 -0.208 3.755 3.960 0.006 0.000 0.216 244 G C 1.865 176.926 174.900 0.269 0.000 1.162 244 G CA 1.552 46.769 45.100 0.195 0.000 0.777 244 G HN 0.601 nan 8.290 nan 0.000 0.539 245 T N -0.968 113.669 114.554 0.139 0.000 2.821 245 T HA -0.085 4.268 4.350 0.006 0.000 0.267 245 T C 2.235 177.015 174.700 0.135 0.000 1.046 245 T CA 1.476 63.666 62.100 0.151 0.000 1.139 245 T CB -0.346 68.582 68.868 0.100 0.000 0.871 245 T HN 0.380 nan 8.240 nan 0.000 0.454 246 Q N 0.098 119.956 119.800 0.095 0.000 2.096 246 Q HA -0.161 4.182 4.340 0.006 0.000 0.204 246 Q C 2.484 178.465 176.000 -0.032 0.000 0.982 246 Q CA 1.609 57.422 55.803 0.017 0.000 0.850 246 Q CB -0.319 28.402 28.738 -0.029 0.000 0.901 246 Q HN 0.689 nan 8.270 nan 0.000 0.422 247 H N 0.015 119.098 119.070 0.021 0.000 2.353 247 H HA -0.082 4.477 4.556 0.005 0.000 0.300 247 H C 2.145 177.516 175.328 0.072 0.000 1.090 247 H CA 1.437 57.472 56.048 -0.021 0.000 1.327 247 H CB -0.050 29.606 29.762 -0.176 0.000 1.383 247 H HN 0.291 nan 8.280 nan 0.000 0.508 248 M N 0.083 119.883 119.600 0.333 0.000 2.108 248 M HA -0.178 4.306 4.480 0.006 0.000 0.261 248 M C 2.534 178.977 176.300 0.239 0.000 1.066 248 M CA 1.342 56.861 55.300 0.365 0.000 1.107 248 M CB -0.219 32.632 32.600 0.417 0.000 1.356 248 M HN 0.134 nan 8.290 nan 0.000 0.406 249 L N -0.173 121.145 121.223 0.159 0.000 1.994 249 L HA -0.244 4.099 4.340 0.006 0.000 0.208 249 L C 1.967 178.930 176.870 0.154 0.000 1.071 249 L CA 1.669 56.585 54.840 0.127 0.000 0.745 249 L CB -0.778 41.295 42.059 0.024 0.000 0.892 249 L HN 0.406 nan 8.230 nan 0.000 0.431 250 N N -0.246 118.489 118.700 0.059 0.000 2.120 250 N HA -0.176 4.568 4.740 0.006 0.000 0.188 250 N C 1.931 177.466 175.510 0.042 0.000 1.024 250 N CA 0.849 53.911 53.050 0.020 0.000 0.852 250 N CB -0.121 38.313 38.487 -0.089 0.000 1.003 250 N HN 0.212 nan 8.380 nan 0.000 0.424 251 L N 0.854 122.099 121.223 0.036 0.000 2.083 251 L HA -0.141 4.202 4.340 0.006 0.000 0.209 251 L C 2.141 179.068 176.870 0.094 0.000 1.083 251 L CA 0.854 55.704 54.840 0.017 0.000 0.752 251 L CB -0.339 41.643 42.059 -0.129 0.000 0.899 251 L HN 0.223 nan 8.230 nan 0.000 0.433 252 L N -0.504 120.821 121.223 0.170 0.000 2.046 252 L HA -0.223 4.121 4.340 0.006 0.000 0.208 252 L C 2.780 179.733 176.870 0.138 0.000 1.077 252 L CA 1.240 56.208 54.840 0.213 0.000 0.747 252 L CB -0.391 41.875 42.059 0.345 0.000 0.896 252 L HN 0.254 nan 8.230 nan 0.000 0.432 253 R N 0.403 120.986 120.500 0.139 0.000 2.115 253 R HA -0.121 4.222 4.340 0.006 0.000 0.226 253 R C 2.390 178.716 176.300 0.044 0.000 1.100 253 R CA 1.343 57.482 56.100 0.064 0.000 0.980 253 R CB -0.285 30.071 30.300 0.093 0.000 0.875 253 R HN 0.373 nan 8.270 nan 0.000 0.445 254 S N -0.796 114.938 115.700 0.056 0.000 2.500 254 S HA 0.023 4.497 4.470 0.006 0.000 0.239 254 S C 1.610 176.240 174.600 0.050 0.000 0.989 254 S CA 0.769 58.997 58.200 0.046 0.000 0.951 254 S CB -0.446 62.785 63.200 0.052 0.000 0.759 254 S HN 0.676 nan 8.310 nan 0.000 0.523 255 G N 0.664 109.499 108.800 0.058 0.000 2.189 255 G HA2 -0.302 3.661 3.960 0.006 0.000 0.267 255 G HA3 -0.302 3.661 3.960 0.006 0.000 0.267 255 G C 0.990 175.939 174.900 0.083 0.000 0.975 255 G CA 0.339 45.474 45.100 0.058 0.000 0.644 255 G HN 1.379 nan 8.290 nan 0.000 0.537 256 A N -0.614 122.268 122.820 0.104 0.000 2.121 256 A HA 0.336 4.659 4.320 0.006 0.000 0.218 256 A C 1.571 179.266 177.584 0.186 0.000 1.154 256 A CA 2.253 54.372 52.037 0.136 0.000 0.679 256 A CB -0.168 18.928 19.000 0.160 0.000 0.795 256 A HN 0.601 nan 8.150 nan 0.000 0.458 257 D N -0.695 119.826 120.400 0.201 0.000 2.929 257 D HA 0.120 4.763 4.640 0.006 0.000 0.246 257 D C -0.139 176.268 176.300 0.178 0.000 1.237 257 D CA -0.101 54.045 54.000 0.245 0.000 1.171 257 D CB 0.161 41.132 40.800 0.284 0.000 0.933 257 D HN 0.060 nan 8.370 nan 0.000 0.216 258 D N -0.602 119.910 120.400 0.185 0.000 2.325 258 D HA 0.159 4.802 4.640 0.006 0.000 0.251 258 D C -1.909 174.449 176.300 0.098 0.000 1.196 258 D CA -1.776 52.311 54.000 0.146 0.000 0.866 258 D CB 1.618 42.528 40.800 0.182 0.000 1.101 258 D HN -0.058 nan 8.370 nan 0.000 0.476 259 P HA -0.106 nan 4.420 nan 0.000 0.218 259 P C 0.999 178.308 177.300 0.014 0.000 1.149 259 P CA 0.748 63.872 63.100 0.041 0.000 0.817 259 P CB 0.230 31.951 31.700 0.035 0.000 0.785 260 E N -0.745 119.461 120.200 0.011 0.000 2.204 260 E HA -0.142 4.211 4.350 0.006 0.000 0.194 260 E C 1.709 178.282 176.600 -0.045 0.000 0.989 260 E CA 0.849 57.236 56.400 -0.022 0.000 0.824 260 E CB -0.309 29.371 29.700 -0.033 0.000 0.756 260 E HN 0.053 nan 8.360 nan 0.000 0.477 261 M N 0.047 119.639 119.600 -0.014 0.000 2.319 261 M HA -0.035 4.448 4.480 0.006 0.000 0.265 261 M C 2.220 178.453 176.300 -0.111 0.000 1.068 261 M CA 1.057 56.335 55.300 -0.037 0.000 1.118 261 M CB -0.387 32.259 32.600 0.077 0.000 1.395 261 M HN 0.238 nan 8.290 nan 0.000 0.435 262 A N 0.423 123.207 122.820 -0.059 0.000 1.970 262 A HA -0.107 4.217 4.320 0.006 0.000 0.216 262 A C 1.918 179.439 177.584 -0.106 0.000 1.170 262 A CA 1.015 53.006 52.037 -0.076 0.000 0.645 262 A CB -0.404 18.585 19.000 -0.017 0.000 0.816 262 A HN 0.583 nan 8.150 nan 0.000 0.447 263 E N -0.067 120.081 120.200 -0.087 0.000 2.152 263 E HA -0.085 4.268 4.350 0.006 0.000 0.192 263 E C 1.724 178.249 176.600 -0.125 0.000 0.983 263 E CA 0.960 57.309 56.400 -0.085 0.000 0.818 263 E CB -0.283 29.380 29.700 -0.062 0.000 0.758 263 E HN 0.658 nan 8.360 nan 0.000 0.467 264 I N 1.629 122.099 120.570 -0.167 0.000 2.252 264 I HA -0.222 3.952 4.170 0.006 0.000 0.245 264 I C 2.615 178.528 176.117 -0.339 0.000 1.102 264 I CA 0.815 61.988 61.300 -0.213 0.000 1.385 264 I CB -0.251 37.624 38.000 -0.208 0.000 1.064 264 I HN 0.080 nan 8.210 nan 0.000 0.414 265 A N 0.289 122.790 122.820 -0.532 0.000 1.908 265 A HA -0.281 4.043 4.320 0.006 0.000 0.218 265 A C 2.165 179.591 177.584 -0.263 0.000 1.181 265 A CA 2.037 53.630 52.037 -0.739 0.000 0.627 265 A CB -0.518 18.118 19.000 -0.606 0.000 0.818 265 A HN 0.368 nan 8.150 nan 0.000 0.445 266 E N 0.242 120.336 120.200 -0.177 0.000 2.017 266 E HA -0.179 4.174 4.350 0.006 0.000 0.193 266 E C 1.913 178.471 176.600 -0.071 0.000 0.997 266 E CA 1.885 58.231 56.400 -0.091 0.000 0.804 266 E CB -0.419 29.236 29.700 -0.076 0.000 0.757 266 E HN 0.699 nan 8.360 nan 0.000 0.448 267 E N -0.846 119.305 120.200 -0.081 0.000 2.118 267 E HA -0.184 4.170 4.350 0.006 0.000 0.195 267 E C 1.892 178.473 176.600 -0.032 0.000 0.992 267 E CA 1.410 57.777 56.400 -0.054 0.000 0.804 267 E CB -0.229 29.436 29.700 -0.057 0.000 0.741 267 E HN 0.541 nan 8.360 nan 0.000 0.458 268 C N -0.324 118.956 119.300 -0.034 0.000 2.693 268 C HA 0.362 4.826 4.460 0.006 0.000 0.286 268 C C 1.872 176.908 174.990 0.076 0.000 1.277 268 C CA -1.073 57.963 59.018 0.029 0.000 1.705 268 C CB -0.577 27.197 27.740 0.056 0.000 1.879 268 C HN 0.190 nan 8.230 nan 0.000 0.607 269 K N 1.044 121.475 120.400 0.052 0.000 2.127 269 K HA -0.282 4.042 4.320 0.006 0.000 0.208 269 K C 2.248 178.908 176.600 0.101 0.000 1.047 269 K CA 2.121 58.459 56.287 0.084 0.000 0.927 269 K CB -0.101 32.421 32.500 0.036 0.000 0.716 269 K HN 0.567 nan 8.250 nan 0.000 0.450 270 Q N 0.839 120.676 119.800 0.062 0.000 2.172 270 Q HA -0.123 4.220 4.340 0.006 0.000 0.200 270 Q C 1.422 177.512 176.000 0.150 0.000 0.964 270 Q CA 1.560 57.407 55.803 0.073 0.000 0.855 270 Q CB 0.117 28.866 28.738 0.019 0.000 0.918 270 Q HN 0.222 nan 8.270 nan 0.000 0.444 271 E N -0.765 119.509 120.200 0.123 0.000 2.106 271 E HA -0.103 4.250 4.350 0.006 0.000 0.192 271 E C 2.050 178.739 176.600 0.148 0.000 0.984 271 E CA 1.113 57.590 56.400 0.129 0.000 0.806 271 E CB -0.728 29.040 29.700 0.113 0.000 0.750 271 E HN 0.369 nan 8.360 nan 0.000 0.458 272 C N 0.018 119.422 119.300 0.174 0.000 2.432 272 C HA -0.153 4.310 4.460 0.006 0.000 0.277 272 C C 2.456 177.613 174.990 0.277 0.000 1.249 272 C CA 0.833 59.967 59.018 0.193 0.000 1.725 272 C CB -1.011 26.875 27.740 0.243 0.000 2.028 272 C HN 0.503 nan 8.230 nan 0.000 0.477 273 Y N 2.221 122.599 120.300 0.129 0.000 2.081 273 Y HA -0.243 4.311 4.550 0.006 0.000 0.280 273 Y C 2.183 178.153 175.900 0.116 0.000 1.163 273 Y CA 2.260 60.420 58.100 0.102 0.000 1.135 273 Y CB -0.477 37.996 38.460 0.022 0.000 0.970 273 Y HN 0.359 nan 8.280 nan 0.000 0.498 274 D N 0.275 120.831 120.400 0.261 0.000 2.123 274 D HA -0.193 4.450 4.640 0.006 0.000 0.196 274 D C 2.141 178.485 176.300 0.073 0.000 0.992 274 D CA 1.942 56.031 54.000 0.148 0.000 0.833 274 D CB -0.663 40.228 40.800 0.151 0.000 0.954 274 D HN 0.568 nan 8.370 nan 0.000 0.455 275 L N -2.125 119.139 121.223 0.069 0.000 2.141 275 L HA -0.002 4.341 4.340 0.006 0.000 0.209 275 L C 2.194 179.028 176.870 -0.060 0.000 1.094 275 L CA 1.384 56.219 54.840 -0.008 0.000 0.763 275 L CB -1.023 40.981 42.059 -0.091 0.000 0.908 275 L HN -0.200 nan 8.230 nan 0.000 0.437 276 F N 0.137 120.024 119.950 -0.105 0.000 2.186 276 F HA -0.077 4.453 4.527 0.005 0.000 0.299 276 F C 2.399 178.129 175.800 -0.117 0.000 1.090 276 F CA 1.441 59.370 58.000 -0.118 0.000 1.307 276 F CB -0.383 38.510 39.000 -0.179 0.000 1.019 276 F HN -0.127 nan 8.300 nan 0.000 0.489 277 V N -0.344 119.585 119.914 0.025 0.000 2.343 277 V HA -0.319 3.804 4.120 0.006 0.000 0.247 277 V C 2.384 178.507 176.094 0.049 0.000 1.051 277 V CA 2.111 64.381 62.300 -0.050 0.000 1.036 277 V CB -0.616 31.106 31.823 -0.168 0.000 0.654 277 V HN 0.359 nan 8.190 nan 0.000 0.451 278 Q N -0.513 119.311 119.800 0.040 0.000 2.124 278 Q HA -0.208 4.135 4.340 0.006 0.000 0.202 278 Q C 2.270 178.301 176.000 0.053 0.000 0.977 278 Q CA 1.832 57.666 55.803 0.051 0.000 0.850 278 Q CB -0.188 28.579 28.738 0.048 0.000 0.901 278 Q HN 0.660 nan 8.270 nan 0.000 0.429 279 A N 0.878 123.718 122.820 0.032 0.000 1.858 279 A HA -0.133 4.191 4.320 0.006 0.000 0.216 279 A C 2.319 179.945 177.584 0.070 0.000 1.190 279 A CA 1.764 53.814 52.037 0.021 0.000 0.617 279 A CB -1.113 17.857 19.000 -0.050 0.000 0.827 279 A HN 0.528 nan 8.150 nan 0.000 0.443 280 A N -0.944 121.954 122.820 0.130 0.000 1.948 280 A HA -0.281 4.042 4.320 0.006 0.000 0.220 280 A C 2.159 179.829 177.584 0.142 0.000 1.177 280 A CA 2.438 54.573 52.037 0.164 0.000 0.636 280 A CB -0.562 18.626 19.000 0.314 0.000 0.815 280 A HN 0.588 nan 8.150 nan 0.000 0.449 281 Q N -0.324 119.564 119.800 0.146 0.000 2.079 281 Q HA -0.165 4.179 4.340 0.006 0.000 0.200 281 Q C 2.084 178.142 176.000 0.095 0.000 0.974 281 Q CA 2.166 58.044 55.803 0.124 0.000 0.840 281 Q CB -0.458 28.346 28.738 0.111 0.000 0.898 281 Q HN 0.749 nan 8.270 nan 0.000 0.430 282 Q N -0.420 119.425 119.800 0.075 0.000 2.135 282 Q HA -0.167 4.177 4.340 0.006 0.000 0.204 282 Q C 1.809 177.852 176.000 0.070 0.000 0.981 282 Q CA 1.409 57.248 55.803 0.060 0.000 0.856 282 Q CB 0.047 28.802 28.738 0.029 0.000 0.902 282 Q HN 0.405 nan 8.270 nan 0.000 0.425 283 E N 0.600 120.837 120.200 0.061 0.000 2.150 283 E HA -0.129 4.224 4.350 0.006 0.000 0.193 283 E C 1.686 178.385 176.600 0.164 0.000 0.985 283 E CA 0.878 57.322 56.400 0.074 0.000 0.814 283 E CB 0.057 29.791 29.700 0.057 0.000 0.752 283 E HN 0.377 nan 8.360 nan 0.000 0.466 284 K N 0.807 121.285 120.400 0.130 0.000 2.001 284 K HA -0.110 4.213 4.320 0.006 0.000 0.208 284 K C 1.707 178.395 176.600 0.147 0.000 1.048 284 K CA 1.252 57.617 56.287 0.130 0.000 0.932 284 K CB -0.119 32.438 32.500 0.095 0.000 0.715 284 K HN -0.015 nan 8.250 nan 0.000 0.437 285 D N 0.505 120.985 120.400 0.133 0.000 2.228 285 D HA -0.225 4.419 4.640 0.006 0.000 0.203 285 D C 1.399 177.792 176.300 0.155 0.000 0.988 285 D CA 0.695 54.768 54.000 0.121 0.000 0.864 285 D CB -0.341 40.518 40.800 0.099 0.000 0.928 285 D HN 0.410 nan 8.370 nan 0.000 0.469 286 W N 1.883 123.170 121.300 -0.023 0.000 2.358 286 W HA -0.213 4.450 4.660 0.006 0.000 0.303 286 W C 2.107 178.609 176.519 -0.029 0.000 1.208 286 W CA 1.530 58.845 57.345 -0.051 0.000 1.274 286 W CB -0.136 29.230 29.460 -0.157 0.000 1.138 286 W HN 0.012 nan 8.180 nan 0.000 0.515 287 A N 1.221 124.059 122.820 0.031 0.000 1.971 287 A HA -0.310 4.014 4.320 0.006 0.000 0.222 287 A C 1.577 179.120 177.584 -0.068 0.000 1.182 287 A CA 2.379 54.410 52.037 -0.009 0.000 0.649 287 A CB -1.150 17.995 19.000 0.242 0.000 0.818 287 A HN 0.398 nan 8.150 nan 0.000 0.458 288 D N -2.467 117.919 120.400 -0.024 0.000 2.312 288 D HA -0.082 4.562 4.640 0.006 0.000 0.211 288 D C 1.491 177.755 176.300 -0.061 0.000 0.964 288 D CA 1.169 55.171 54.000 0.004 0.000 0.877 288 D CB -0.153 40.669 40.800 0.037 0.000 0.924 288 D HN 0.682 nan 8.370 nan 0.000 0.515 289 Y N 0.999 121.052 120.300 -0.412 0.000 2.389 289 Y HA 0.037 4.590 4.550 0.006 0.000 0.292 289 Y C 1.908 177.464 175.900 -0.574 0.000 1.117 289 Y CA 0.174 57.987 58.100 -0.478 0.000 1.195 289 Y CB -0.355 37.711 38.460 -0.656 0.000 1.076 289 Y HN -0.220 nan 8.280 nan 0.000 0.548 290 L N -0.097 120.469 121.223 -1.096 0.000 1.989 290 L HA -0.158 4.185 4.340 0.006 0.000 0.211 290 L C 1.015 177.385 176.870 -0.833 0.000 1.071 290 L CA 1.816 55.932 54.840 -1.207 0.000 0.749 290 L CB -1.330 39.796 42.059 -1.556 0.000 0.890 290 L HN 0.153 nan 8.230 nan 0.000 0.431 291 F N -0.625 119.218 119.950 -0.178 0.000 2.949 291 F HA 0.215 4.746 4.527 0.006 0.000 0.291 291 F C 1.899 177.641 175.800 -0.096 0.000 1.214 291 F CA -0.241 57.706 58.000 -0.088 0.000 1.381 291 F CB -0.832 38.134 39.000 -0.057 0.000 1.066 291 F HN -0.042 nan 8.300 nan 0.000 0.520 292 R N 0.759 121.222 120.500 -0.061 0.000 2.073 292 R HA -0.068 4.275 4.340 0.006 0.000 0.229 292 R C 0.785 177.032 176.300 -0.089 0.000 1.120 292 R CA 1.409 57.454 56.100 -0.092 0.000 0.967 292 R CB -0.070 30.121 30.300 -0.182 0.000 0.862 292 R HN 0.276 nan 8.270 nan 0.000 0.436 293 D N -0.721 119.618 120.400 -0.103 0.000 2.363 293 D HA 0.216 4.860 4.640 0.006 0.000 0.214 293 D C 0.462 176.685 176.300 -0.128 0.000 1.093 293 D CA 0.588 54.533 54.000 -0.093 0.000 0.837 293 D CB 0.943 41.705 40.800 -0.063 0.000 0.948 293 D HN 0.358 nan 8.370 nan 0.000 0.507 294 G N 0.766 109.537 108.800 -0.049 0.000 2.440 294 G HA2 0.007 3.971 3.960 0.006 0.000 0.684 294 G HA3 0.007 3.971 3.960 0.006 0.000 0.684 294 G C -0.116 174.894 174.900 0.184 0.000 1.309 294 G CA -0.254 44.798 45.100 -0.080 0.000 0.931 294 G HN 0.177 nan 8.290 nan 0.000 0.612 295 S N -0.597 115.146 115.700 0.072 0.000 2.590 295 S HA 0.897 5.371 4.470 0.006 0.000 0.282 295 S C 0.690 175.359 174.600 0.116 0.000 1.136 295 S CA -0.057 58.156 58.200 0.022 0.000 1.030 295 S CB 1.092 64.028 63.200 -0.440 0.000 1.195 295 S HN 1.048 nan 8.310 nan 0.000 0.506 296 M N -0.025 119.559 119.600 -0.026 0.000 2.796 296 M HA 0.460 4.943 4.480 0.006 0.000 0.303 296 M C -0.299 175.955 176.300 -0.076 0.000 1.240 296 M CA -0.879 54.414 55.300 -0.010 0.000 0.831 296 M CB 1.224 33.772 32.600 -0.087 0.000 1.750 296 M HN 0.392 nan 8.290 nan 0.000 0.484 297 I N 1.230 121.760 120.570 -0.066 0.000 3.780 297 I HA 0.179 4.352 4.170 0.006 0.000 0.312 297 I C 0.934 177.002 176.117 -0.082 0.000 1.377 297 I CA 0.591 61.849 61.300 -0.070 0.000 1.224 297 I CB -1.398 36.570 38.000 -0.053 0.000 1.110 297 I HN 1.034 nan 8.210 nan 0.000 0.418 298 G N 0.643 109.388 108.800 -0.093 0.000 3.912 298 G HA2 0.294 4.258 3.960 0.006 0.000 0.203 298 G HA3 0.294 4.258 3.960 0.006 0.000 0.203 298 G C -0.425 174.459 174.900 -0.026 0.000 1.112 298 G CA 0.061 45.119 45.100 -0.069 0.000 0.871 298 G HN 0.190 nan 8.290 nan 0.000 0.549 299 L N 1.664 122.834 121.223 -0.088 0.000 2.549 299 L HA 0.654 4.997 4.340 0.006 0.000 0.259 299 L C -1.953 174.690 176.870 -0.379 0.000 0.934 299 L CA -0.520 54.261 54.840 -0.098 0.000 0.865 299 L CB 2.178 44.244 42.059 0.012 0.000 1.352 299 L HN 0.292 nan 8.230 nan 0.000 0.410 300 N N 1.697 120.112 118.700 -0.475 0.000 2.934 300 N HA 0.303 5.046 4.740 0.006 0.000 0.253 300 N C -0.187 175.039 175.510 -0.473 0.000 1.466 300 N CA -0.735 51.833 53.050 -0.804 0.000 0.858 300 N CB 0.931 39.184 38.487 -0.389 0.000 1.459 300 N HN 0.478 nan 8.380 nan 0.000 0.532 301 K N -0.469 119.760 120.400 -0.286 0.000 2.211 301 K HA -0.186 4.138 4.320 0.006 0.000 0.204 301 K C 0.285 176.922 176.600 0.062 0.000 1.047 301 K CA 1.865 58.214 56.287 0.103 0.000 0.935 301 K CB -0.247 32.355 32.500 0.169 0.000 0.728 301 K HN 0.556 nan 8.250 nan 0.000 0.452 302 D N 0.113 120.506 120.400 -0.011 0.000 2.078 302 D HA -0.117 4.526 4.640 0.006 0.000 0.193 302 D C 1.735 178.051 176.300 0.026 0.000 0.990 302 D CA 1.508 55.511 54.000 0.005 0.000 0.827 302 D CB 0.070 40.859 40.800 -0.018 0.000 0.975 302 D HN 0.168 nan 8.370 nan 0.000 0.451 303 I N 0.546 121.127 120.570 0.019 0.000 2.226 303 I HA -0.195 3.979 4.170 0.006 0.000 0.245 303 I C 2.332 178.516 176.117 0.111 0.000 1.100 303 I CA 0.416 61.746 61.300 0.050 0.000 1.374 303 I CB -0.154 37.872 38.000 0.044 0.000 1.057 303 I HN 0.169 nan 8.210 nan 0.000 0.413 304 L N 0.382 121.688 121.223 0.138 0.000 1.944 304 L HA -0.353 3.990 4.340 0.006 0.000 0.218 304 L C 2.691 179.675 176.870 0.190 0.000 1.075 304 L CA 2.316 57.288 54.840 0.221 0.000 0.767 304 L CB -0.616 41.609 42.059 0.277 0.000 0.890 304 L HN 0.401 nan 8.230 nan 0.000 0.434 305 C N -0.269 119.107 119.300 0.126 0.000 2.396 305 C HA -0.246 4.217 4.460 0.006 0.000 0.277 305 C C 2.730 177.715 174.990 -0.008 0.000 1.231 305 C CA 1.195 60.244 59.018 0.051 0.000 1.775 305 C CB -1.051 26.712 27.740 0.038 0.000 2.036 305 C HN 0.601 nan 8.230 nan 0.000 0.484 306 Q N -1.619 118.201 119.800 0.034 0.000 2.083 306 Q HA -0.158 4.185 4.340 0.006 0.000 0.198 306 Q C 2.068 178.110 176.000 0.070 0.000 0.969 306 Q CA 1.514 57.326 55.803 0.015 0.000 0.838 306 Q CB -0.342 28.414 28.738 0.030 0.000 0.900 306 Q HN 0.809 nan 8.270 nan 0.000 0.436 307 Y N 0.921 121.229 120.300 0.013 0.000 2.145 307 Y HA -0.250 4.304 4.550 0.006 0.000 0.286 307 Y C 2.019 177.993 175.900 0.124 0.000 1.145 307 Y CA 1.113 59.262 58.100 0.081 0.000 1.148 307 Y CB -0.370 38.128 38.460 0.063 0.000 0.981 307 Y HN -0.144 nan 8.280 nan 0.000 0.507 308 V N 0.708 120.618 119.914 -0.007 0.000 2.324 308 V HA -0.340 3.783 4.120 0.006 0.000 0.250 308 V C 2.234 178.160 176.094 -0.279 0.000 1.060 308 V CA 2.409 64.632 62.300 -0.128 0.000 1.042 308 V CB -0.634 31.156 31.823 -0.056 0.000 0.650 308 V HN 0.447 nan 8.190 nan 0.000 0.450 309 E N -1.101 118.842 120.200 -0.428 0.000 2.106 309 E HA -0.223 4.131 4.350 0.006 0.000 0.192 309 E C 2.103 178.550 176.600 -0.255 0.000 0.984 309 E CA 1.426 57.353 56.400 -0.788 0.000 0.806 309 E CB -0.262 28.940 29.700 -0.830 0.000 0.750 309 E HN 0.734 nan 8.360 nan 0.000 0.458 310 Y N 1.629 121.763 120.300 -0.276 0.000 2.030 310 Y HA -0.289 4.265 4.550 0.006 0.000 0.274 310 Y C 2.239 178.002 175.900 -0.228 0.000 1.153 310 Y CA 1.601 59.580 58.100 -0.202 0.000 1.115 310 Y CB -0.532 37.804 38.460 -0.207 0.000 0.969 310 Y HN -0.030 nan 8.280 nan 0.000 0.488 311 I N -0.112 120.109 120.570 -0.581 0.000 2.315 311 I HA -0.264 3.910 4.170 0.006 0.000 0.248 311 I C 2.265 178.181 176.117 -0.335 0.000 1.117 311 I CA 2.153 63.098 61.300 -0.590 0.000 1.404 311 I CB -0.764 36.908 38.000 -0.548 0.000 1.071 311 I HN 0.346 nan 8.210 nan 0.000 0.419 312 T N 0.753 115.198 114.554 -0.181 0.000 2.720 312 T HA -0.166 4.187 4.350 0.006 0.000 0.268 312 T C 1.764 176.388 174.700 -0.126 0.000 1.037 312 T CA 1.671 63.744 62.100 -0.045 0.000 1.144 312 T CB -0.397 68.578 68.868 0.178 0.000 0.864 312 T HN 0.312 nan 8.240 nan 0.000 0.444 313 N N 0.974 119.620 118.700 -0.088 0.000 2.120 313 N HA 0.053 4.797 4.740 0.006 0.000 0.188 313 N C 1.817 177.203 175.510 -0.207 0.000 1.024 313 N CA 0.740 53.723 53.050 -0.112 0.000 0.852 313 N CB -0.415 38.047 38.487 -0.042 0.000 1.003 313 N HN 0.372 nan 8.380 nan 0.000 0.424 314 I N 1.152 121.548 120.570 -0.291 0.000 2.163 314 I HA -0.271 3.902 4.170 0.006 0.000 0.243 314 I C 2.122 178.106 176.117 -0.221 0.000 1.085 314 I CA 1.123 62.255 61.300 -0.279 0.000 1.347 314 I CB -0.238 37.529 38.000 -0.389 0.000 1.044 314 I HN 0.197 nan 8.210 nan 0.000 0.408 315 R N 0.729 121.094 120.500 -0.224 0.000 2.073 315 R HA -0.121 4.222 4.340 0.006 0.000 0.234 315 R C 2.187 178.320 176.300 -0.278 0.000 1.134 315 R CA 1.327 57.322 56.100 -0.175 0.000 0.952 315 R CB -0.641 29.626 30.300 -0.054 0.000 0.850 315 R HN 0.401 nan 8.270 nan 0.000 0.433 316 M N 1.073 120.375 119.600 -0.498 0.000 2.159 316 M HA -0.189 4.294 4.480 0.006 0.000 0.263 316 M C 2.522 178.646 176.300 -0.294 0.000 1.063 316 M CA 1.644 56.570 55.300 -0.624 0.000 1.110 316 M CB -0.408 31.773 32.600 -0.698 0.000 1.374 316 M HN 0.216 nan 8.290 nan 0.000 0.411 317 Q N 0.606 120.277 119.800 -0.216 0.000 2.230 317 Q HA -0.102 4.241 4.340 0.006 0.000 0.202 317 Q C 1.979 177.913 176.000 -0.109 0.000 0.963 317 Q CA 1.353 57.076 55.803 -0.134 0.000 0.866 317 Q CB -0.010 28.661 28.738 -0.112 0.000 0.931 317 Q HN 0.521 nan 8.270 nan 0.000 0.452 318 A N 0.454 123.203 122.820 -0.119 0.000 2.015 318 A HA -0.077 4.246 4.320 0.006 0.000 0.219 318 A C 1.725 179.264 177.584 -0.075 0.000 1.163 318 A CA 1.353 53.336 52.037 -0.091 0.000 0.646 318 A CB -0.235 18.713 19.000 -0.086 0.000 0.806 318 A HN 0.407 nan 8.150 nan 0.000 0.448 319 V N -4.274 115.598 119.914 -0.070 0.000 3.177 319 V HA 0.587 4.710 4.120 0.006 0.000 0.342 319 V C 1.050 177.139 176.094 -0.008 0.000 1.379 319 V CA 0.256 62.541 62.300 -0.024 0.000 1.191 319 V CB -0.894 30.946 31.823 0.029 0.000 1.167 319 V HN 1.327 nan 8.190 nan 0.000 0.471 320 G N 0.795 109.574 108.800 -0.035 0.000 2.160 320 G HA2 -0.242 3.721 3.960 0.006 0.000 0.251 320 G HA3 -0.242 3.721 3.960 0.006 0.000 0.251 320 G C -0.109 174.784 174.900 -0.012 0.000 1.008 320 G CA 0.715 45.803 45.100 -0.020 0.000 0.724 320 G HN 0.598 nan 8.290 nan 0.000 0.514 321 L N 0.024 121.226 121.223 -0.035 0.000 2.375 321 L HA 0.468 4.812 4.340 0.006 0.000 0.268 321 L C 0.358 177.230 176.870 0.003 0.000 1.058 321 L CA -1.131 53.710 54.840 0.001 0.000 0.803 321 L CB 0.647 42.684 42.059 -0.037 0.000 1.212 321 L HN 0.008 nan 8.230 nan 0.000 0.451 322 D N 1.508 121.955 120.400 0.078 0.000 2.339 322 D HA 0.265 4.909 4.640 0.006 0.000 0.245 322 D C -0.219 176.159 176.300 0.129 0.000 1.115 322 D CA -0.122 53.918 54.000 0.067 0.000 0.917 322 D CB 1.352 42.148 40.800 -0.007 0.000 1.192 322 D HN 0.206 nan 8.370 nan 0.000 0.428 323 L N 3.445 124.689 121.223 0.036 0.000 2.313 323 L HA 0.158 4.501 4.340 0.006 0.000 0.282 323 L C -1.111 175.737 176.870 -0.036 0.000 1.092 323 L CA -1.292 53.532 54.840 -0.027 0.000 0.831 323 L CB 0.670 42.716 42.059 -0.022 0.000 1.159 323 L HN 0.212 nan 8.230 nan 0.000 0.442 324 P HA 0.049 nan 4.420 nan 0.000 0.226 324 P C -0.021 176.962 177.300 -0.530 0.000 1.161 324 P CA 0.756 63.598 63.100 -0.430 0.000 0.804 324 P CB 0.328 31.453 31.700 -0.958 0.000 0.829 325 F N -0.162 119.783 119.950 -0.009 0.000 2.450 325 F HA 0.508 5.038 4.527 0.006 0.000 0.328 325 F C 1.088 176.895 175.800 0.012 0.000 1.068 325 F CA -1.401 56.601 58.000 0.004 0.000 1.007 325 F CB -0.049 38.947 39.000 -0.006 0.000 1.251 325 F HN -0.326 nan 8.300 nan 0.000 0.492 326 Q N 0.734 120.689 119.800 0.258 0.000 2.337 326 Q HA 0.183 4.527 4.340 0.006 0.000 0.270 326 Q C -0.442 175.639 176.000 0.135 0.000 1.002 326 Q CA 0.139 56.030 55.803 0.146 0.000 0.888 326 Q CB 0.633 29.445 28.738 0.122 0.000 1.222 326 Q HN 0.699 nan 8.270 nan 0.000 0.400 327 T N 5.326 119.937 114.554 0.095 0.000 2.940 327 T HA 0.400 4.754 4.350 0.006 0.000 0.309 327 T C -0.350 174.407 174.700 0.096 0.000 1.056 327 T CA 0.075 62.228 62.100 0.088 0.000 1.137 327 T CB 0.145 69.050 68.868 0.061 0.000 0.976 327 T HN 0.734 nan 8.240 nan 0.000 0.547 328 R N 0.546 121.122 120.500 0.126 0.000 2.747 328 R HA 0.705 5.049 4.340 0.006 0.000 0.272 328 R C -1.088 175.302 176.300 0.149 0.000 1.032 328 R CA -1.007 55.161 56.100 0.114 0.000 0.896 328 R CB 1.041 31.398 30.300 0.095 0.000 1.253 328 R HN 0.438 nan 8.270 nan 0.000 0.461 329 S N 0.243 115.978 115.700 0.058 0.000 2.646 329 S HA 0.217 4.691 4.470 0.006 0.000 0.276 329 S C -0.316 174.142 174.600 -0.237 0.000 1.222 329 S CA -0.678 57.529 58.200 0.012 0.000 1.014 329 S CB 0.782 63.977 63.200 -0.010 0.000 0.991 329 S HN 0.565 nan 8.310 nan 0.000 0.533 330 N N 3.007 121.394 118.700 -0.520 0.000 2.332 330 N HA -0.015 4.728 4.740 0.006 0.000 0.274 330 N C -1.628 173.572 175.510 -0.517 0.000 1.351 330 N CA -0.969 51.416 53.050 -1.108 0.000 0.875 330 N CB 0.839 38.979 38.487 -0.578 0.000 1.140 330 N HN 0.338 nan 8.380 nan 0.000 0.489 331 P HA -0.026 nan 4.420 nan 0.000 0.234 331 P C 0.153 177.338 177.300 -0.191 0.000 1.167 331 P CA 0.968 63.963 63.100 -0.174 0.000 0.763 331 P CB -0.052 31.618 31.700 -0.050 0.000 0.835 332 I N -4.255 116.108 120.570 -0.344 0.000 2.834 332 I HA 0.278 4.451 4.170 0.006 0.000 0.276 332 I C -2.488 173.177 176.117 -0.754 0.000 1.522 332 I CA -2.196 58.728 61.300 -0.627 0.000 0.858 332 I CB 1.771 39.235 38.000 -0.893 0.000 1.585 332 I HN -0.319 nan 8.210 nan 0.000 0.574 333 P HA -0.083 nan 4.420 nan 0.000 0.237 333 P C 1.551 178.774 177.300 -0.127 0.000 1.178 333 P CA 1.029 63.997 63.100 -0.221 0.000 0.766 333 P CB -0.095 31.551 31.700 -0.092 0.000 0.876 334 W N -0.452 120.883 121.300 0.058 0.000 2.388 334 W HA -0.045 4.619 4.660 0.006 0.000 0.294 334 W C 1.699 178.324 176.519 0.177 0.000 1.212 334 W CA -0.061 57.338 57.345 0.090 0.000 1.271 334 W CB -1.770 27.756 29.460 0.110 0.000 1.126 334 W HN -0.162 nan 8.180 nan 0.000 0.535 335 I N 2.521 122.931 120.570 -0.267 0.000 2.502 335 I HA -0.322 3.852 4.170 0.006 0.000 0.258 335 I C 1.602 177.822 176.117 0.171 0.000 1.172 335 I CA 1.520 62.794 61.300 -0.044 0.000 1.430 335 I CB -0.408 37.252 38.000 -0.566 0.000 1.086 335 I HN 0.060 nan 8.210 nan 0.000 0.440 336 N N 0.108 118.857 118.700 0.082 0.000 2.459 336 N HA -0.095 4.648 4.740 0.006 0.000 0.181 336 N C 1.554 177.100 175.510 0.061 0.000 1.046 336 N CA 1.081 54.189 53.050 0.097 0.000 0.904 336 N CB -0.108 38.421 38.487 0.069 0.000 0.964 336 N HN 0.367 nan 8.380 nan 0.000 0.444 337 T N 0.118 114.699 114.554 0.045 0.000 2.643 337 T HA -0.133 4.220 4.350 0.006 0.000 0.264 337 T C 1.484 176.007 174.700 -0.295 0.000 1.045 337 T CA 1.283 63.284 62.100 -0.166 0.000 1.155 337 T CB -0.272 68.397 68.868 -0.332 0.000 0.863 337 T HN 0.388 nan 8.240 nan 0.000 0.420 338 W N 0.733 121.889 121.300 -0.239 0.000 2.409 338 W HA 0.167 4.831 4.660 0.005 0.000 0.299 338 W C 2.010 178.333 176.519 -0.327 0.000 1.203 338 W CA -0.352 56.718 57.345 -0.459 0.000 1.298 338 W CB -1.036 27.726 29.460 -1.164 0.000 1.127 338 W HN 0.087 nan 8.180 nan 0.000 0.528 339 L N 0.104 121.376 121.223 0.081 0.000 1.978 339 L HA -0.163 4.180 4.340 0.006 0.000 0.218 339 L C 1.406 178.327 176.870 0.085 0.000 1.075 339 L CA 1.061 55.988 54.840 0.145 0.000 0.767 339 L CB -1.662 40.554 42.059 0.261 0.000 0.890 339 L HN -0.100 nan 8.230 nan 0.000 0.434 340 V N 0.000 119.944 119.914 0.051 0.000 2.409 340 V HA 0.000 4.123 4.120 0.006 0.000 0.244 340 V CA 0.000 62.312 62.300 0.020 0.000 1.235 340 V CB 0.000 31.800 31.823 -0.037 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556