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 1yfd_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SHTHIIRNIV 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 S 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 0.000 177.466 177.584 -0.197 0.000 1.274 1 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 1 A CB 0.000 18.921 19.000 -0.131 0.000 0.831 2 Y N 1.734 121.752 120.300 -0.470 0.000 2.309 2 Y HA 0.581 5.132 4.550 0.001 0.000 0.327 2 Y C 0.384 176.139 175.900 -0.241 0.000 1.172 2 Y CA 1.223 59.002 58.100 -0.535 0.000 1.280 2 Y CB 0.927 38.911 38.460 -0.794 0.000 1.234 2 Y HN 0.206 nan 8.280 nan 0.000 0.512 3 T N 2.955 116.847 114.554 -1.103 0.000 2.909 3 T HA 0.236 4.586 4.350 0.001 0.000 0.299 3 T C 0.644 174.808 174.700 -0.893 0.000 1.073 3 T CA -0.028 61.637 62.100 -0.726 0.000 0.999 3 T CB 1.058 69.724 68.868 -0.336 0.000 1.098 3 T HN 0.775 nan 8.240 nan 0.000 0.477 4 T N 1.008 115.360 114.554 -0.337 0.000 3.055 4 T HA 0.220 4.571 4.350 0.001 0.000 0.265 4 T C 0.208 174.925 174.700 0.029 0.000 1.111 4 T CA 0.337 62.387 62.100 -0.083 0.000 1.118 4 T CB -0.294 68.621 68.868 0.078 0.000 0.909 4 T HN 0.443 nan 8.240 nan 0.000 0.501 5 F N 2.953 122.804 119.950 -0.165 0.000 3.228 5 F HA 0.397 4.925 4.527 0.001 0.000 0.385 5 F C -0.283 175.441 175.800 -0.125 0.000 1.247 5 F CA -1.317 56.611 58.000 -0.120 0.000 1.211 5 F CB 1.111 40.064 39.000 -0.077 0.000 1.719 5 F HN 0.129 nan 8.300 nan 0.000 0.630 6 S N 3.026 118.480 115.700 -0.409 0.000 2.516 6 S HA 0.130 4.600 4.470 0.001 0.000 0.282 6 S C 0.400 174.843 174.600 -0.261 0.000 1.286 6 S CA -0.497 57.533 58.200 -0.284 0.000 1.066 6 S CB 1.338 64.374 63.200 -0.274 0.000 0.884 6 S HN 0.731 nan 8.310 nan 0.000 0.491 7 Q N 1.474 121.231 119.800 -0.071 0.000 2.320 7 Q HA 0.198 4.538 4.340 0.001 0.000 0.201 7 Q C -0.055 175.937 176.000 -0.014 0.000 0.910 7 Q CA 0.154 55.974 55.803 0.029 0.000 0.946 7 Q CB 0.200 28.985 28.738 0.078 0.000 1.062 7 Q HN 0.691 nan 8.270 nan 0.000 0.503 8 T N 1.497 116.013 114.554 -0.064 0.000 2.780 8 T HA 0.138 4.489 4.350 0.001 0.000 0.294 8 T C -0.197 174.466 174.700 -0.062 0.000 0.949 8 T CA -0.544 61.527 62.100 -0.049 0.000 1.074 8 T CB 0.699 69.537 68.868 -0.050 0.000 0.910 8 T HN 0.101 nan 8.240 nan 0.000 0.501 9 K N 4.779 125.158 120.400 -0.035 0.000 2.378 9 K HA 0.096 4.416 4.320 0.001 0.000 0.288 9 K C 0.131 176.707 176.600 -0.039 0.000 1.057 9 K CA -0.406 55.860 56.287 -0.035 0.000 0.971 9 K CB 0.142 32.634 32.500 -0.014 0.000 0.975 9 K HN 0.705 nan 8.250 nan 0.000 0.475 10 N N 2.479 121.147 118.700 -0.053 0.000 2.321 10 N HA 0.096 4.836 4.740 0.001 0.000 0.290 10 N C -1.523 173.961 175.510 -0.044 0.000 1.212 10 N CA -0.838 52.186 53.050 -0.045 0.000 0.767 10 N CB 1.607 40.064 38.487 -0.050 0.000 1.494 10 N HN 0.407 nan 8.380 nan 0.000 0.479 11 D N 0.566 120.946 120.400 -0.033 0.000 2.393 11 D HA 0.110 4.751 4.640 0.001 0.000 0.232 11 D C 0.520 176.796 176.300 -0.040 0.000 1.192 11 D CA 0.051 54.030 54.000 -0.034 0.000 0.882 11 D CB 0.653 41.438 40.800 -0.025 0.000 1.038 11 D HN 0.449 nan 8.370 nan 0.000 0.499 12 Q N 2.492 122.261 119.800 -0.052 0.000 2.364 12 Q HA -0.037 4.304 4.340 0.001 0.000 0.207 12 Q C 1.705 177.670 176.000 -0.058 0.000 0.970 12 Q CA 0.675 56.443 55.803 -0.058 0.000 0.888 12 Q CB 0.369 29.063 28.738 -0.074 0.000 0.951 12 Q HN 0.618 nan 8.270 nan 0.000 0.469 13 L N 0.016 121.202 121.223 -0.061 0.000 2.376 13 L HA -0.102 4.239 4.340 0.001 0.000 0.219 13 L C 1.687 178.509 176.870 -0.080 0.000 1.133 13 L CA 0.958 55.749 54.840 -0.082 0.000 0.816 13 L CB -0.028 41.987 42.059 -0.074 0.000 0.933 13 L HN 0.072 nan 8.230 nan 0.000 0.449 14 K N -0.892 119.481 120.400 -0.045 0.000 2.358 14 K HA 0.124 4.445 4.320 0.001 0.000 0.200 14 K C 0.178 176.781 176.600 0.005 0.000 1.030 14 K CA -0.187 56.087 56.287 -0.022 0.000 1.097 14 K CB 0.677 33.171 32.500 -0.011 0.000 0.862 14 K HN 0.122 nan 8.250 nan 0.000 0.534 15 E N 2.107 122.309 120.200 0.003 0.000 2.373 15 E HA 0.136 4.486 4.350 0.001 0.000 0.263 15 E C -2.332 174.310 176.600 0.070 0.000 1.073 15 E CA -1.961 54.461 56.400 0.037 0.000 0.894 15 E CB 0.482 30.195 29.700 0.021 0.000 1.008 15 E HN 0.022 nan 8.360 nan 0.000 0.420 16 P HA 0.093 nan 4.420 nan 0.000 0.274 16 P C 0.689 178.058 177.300 0.117 0.000 1.256 16 P CA -0.130 63.071 63.100 0.168 0.000 0.795 16 P CB 0.744 32.575 31.700 0.218 0.000 1.038 17 M N -0.534 119.138 119.600 0.119 0.000 2.108 17 M HA -0.083 4.397 4.480 0.001 0.000 0.261 17 M C 0.191 176.191 176.300 -0.500 0.000 1.066 17 M CA 2.153 57.339 55.300 -0.190 0.000 1.107 17 M CB -0.299 32.163 32.600 -0.229 0.000 1.356 17 M HN 0.263 nan 8.290 nan 0.000 0.406 18 F N -2.270 117.720 119.950 0.066 0.000 2.588 18 F HA 0.343 4.871 4.527 0.001 0.000 0.314 18 F C -0.010 175.824 175.800 0.057 0.000 1.069 18 F CA -1.062 56.868 58.000 -0.116 0.000 0.931 18 F CB 1.140 39.942 39.000 -0.329 0.000 1.260 18 F HN 0.033 nan 8.300 nan 0.000 0.465 19 F N -1.010 119.138 119.950 0.331 0.000 2.748 19 F HA -0.196 4.332 4.527 0.001 0.000 0.370 19 F C 1.197 177.188 175.800 0.319 0.000 0.620 19 F CA 0.406 58.580 58.000 0.289 0.000 1.233 19 F CB -1.842 37.202 39.000 0.073 0.000 1.708 19 F HN 0.629 nan 8.300 nan 0.000 0.298 20 G N -0.392 108.606 108.800 0.330 0.000 2.504 20 G HA2 0.331 4.291 3.960 0.001 0.000 0.257 20 G HA3 0.331 4.291 3.960 0.001 0.000 0.257 20 G C -0.208 174.814 174.900 0.202 0.000 1.451 20 G CA -0.088 45.154 45.100 0.236 0.000 1.059 20 G HN 0.341 nan 8.290 nan 0.000 0.550 21 Q N 0.437 120.301 119.800 0.108 0.000 2.311 21 Q HA 0.192 4.533 4.340 0.001 0.000 0.272 21 Q C -2.183 173.824 176.000 0.011 0.000 1.012 21 Q CA -1.270 54.559 55.803 0.042 0.000 0.891 21 Q CB 0.631 29.362 28.738 -0.012 0.000 1.201 21 Q HN 0.075 nan 8.270 nan 0.000 0.391 22 P HA -0.101 nan 4.420 nan 0.000 0.266 22 P C -1.021 176.200 177.300 -0.131 0.000 1.193 22 P CA -0.055 63.010 63.100 -0.059 0.000 0.770 22 P CB 0.462 32.025 31.700 -0.229 0.000 0.836 23 V N 3.405 123.261 119.914 -0.097 0.000 2.585 23 V HA -0.031 4.089 4.120 0.001 0.000 0.296 23 V C 1.408 177.350 176.094 -0.254 0.000 1.035 23 V CA 0.428 62.644 62.300 -0.140 0.000 1.084 23 V CB 0.207 31.982 31.823 -0.081 0.000 0.953 23 V HN 0.688 nan 8.190 nan 0.000 0.483 24 N N 4.622 123.087 118.700 -0.392 0.000 2.349 24 N HA 0.021 4.761 4.740 0.001 0.000 0.216 24 N C 0.543 175.827 175.510 -0.376 0.000 1.025 24 N CA 0.633 53.207 53.050 -0.795 0.000 1.074 24 N CB -0.660 37.023 38.487 -1.340 0.000 1.323 24 N HN 0.539 nan 8.380 nan 0.000 0.560 25 V N -1.464 118.325 119.914 -0.207 0.000 2.508 25 V HA 0.703 4.824 4.120 0.001 0.000 0.281 25 V C 0.176 176.226 176.094 -0.074 0.000 1.041 25 V CA -1.412 60.898 62.300 0.017 0.000 1.016 25 V CB -0.040 31.806 31.823 0.038 0.000 0.984 25 V HN 0.570 nan 8.190 nan 0.000 0.478 26 A N 6.986 129.776 122.820 -0.051 0.000 2.415 26 A HA 0.664 4.985 4.320 0.001 0.000 0.309 26 A C 0.537 177.899 177.584 -0.369 0.000 1.356 26 A CA -0.658 51.259 52.037 -0.201 0.000 0.998 26 A CB -0.136 18.844 19.000 -0.033 0.000 1.145 26 A HN 1.120 nan 8.150 nan 0.000 0.545 27 R N 1.393 121.540 120.500 -0.588 0.000 2.807 27 R HA 0.673 5.013 4.340 0.001 0.000 0.276 27 R C -1.545 174.312 176.300 -0.738 0.000 0.979 27 R CA -0.732 55.075 56.100 -0.488 0.000 0.928 27 R CB 0.933 31.116 30.300 -0.196 0.000 1.191 27 R HN 0.424 nan 8.270 nan 0.000 0.471 28 Y N 0.222 120.536 120.300 0.022 0.000 2.738 28 Y HA 0.126 4.676 4.550 0.001 0.000 0.249 28 Y C 0.562 176.471 175.900 0.015 0.000 1.157 28 Y CA -0.591 57.524 58.100 0.025 0.000 1.189 28 Y CB 0.687 39.165 38.460 0.030 0.000 1.262 28 Y HN 0.763 nan 8.280 nan 0.000 0.554 29 D N 0.284 120.736 120.400 0.087 0.000 2.347 29 D HA -0.045 4.596 4.640 0.001 0.000 0.213 29 D C 0.262 176.581 176.300 0.032 0.000 0.985 29 D CA 0.455 54.489 54.000 0.057 0.000 0.879 29 D CB 0.300 41.120 40.800 0.033 0.000 0.919 29 D HN 0.559 nan 8.370 nan 0.000 0.526 30 Q N -0.195 119.617 119.800 0.019 0.000 2.418 30 Q HA 0.438 4.779 4.340 0.001 0.000 0.282 30 Q C -1.377 174.625 176.000 0.003 0.000 1.044 30 Q CA -1.053 54.751 55.803 0.003 0.000 0.813 30 Q CB 1.887 30.614 28.738 -0.017 0.000 1.428 30 Q HN -0.022 nan 8.270 nan 0.000 0.402 31 Q N 0.760 120.558 119.800 -0.004 0.000 2.418 31 Q HA 0.330 4.671 4.340 0.001 0.000 0.282 31 Q C -0.674 175.286 176.000 -0.066 0.000 1.044 31 Q CA -0.941 54.859 55.803 -0.005 0.000 0.813 31 Q CB 1.839 30.615 28.738 0.063 0.000 1.428 31 Q HN 0.853 nan 8.270 nan 0.000 0.402 32 K N 0.408 120.729 120.400 -0.131 0.000 2.103 32 K HA -0.003 4.318 4.320 0.001 0.000 0.204 32 K C -0.490 175.803 176.600 -0.511 0.000 1.052 32 K CA 1.210 57.280 56.287 -0.362 0.000 0.945 32 K CB 0.298 32.503 32.500 -0.491 0.000 0.722 32 K HN 0.521 nan 8.250 nan 0.000 0.443 33 Y N 1.330 121.676 120.300 0.078 0.000 2.488 33 Y HA 0.105 4.656 4.550 0.001 0.000 0.330 33 Y C -0.097 175.774 175.900 -0.048 0.000 1.013 33 Y CA -1.735 56.378 58.100 0.021 0.000 1.304 33 Y CB 1.287 39.795 38.460 0.080 0.000 1.098 33 Y HN 0.149 nan 8.280 nan 0.000 0.498 34 D N 0.489 120.909 120.400 0.034 0.000 2.350 34 D HA -0.181 4.459 4.640 0.001 0.000 0.216 34 D C 1.807 178.012 176.300 -0.158 0.000 0.968 34 D CA 0.799 54.780 54.000 -0.031 0.000 0.894 34 D CB 0.138 40.919 40.800 -0.032 0.000 0.909 34 D HN 0.487 nan 8.370 nan 0.000 0.520 35 I N 0.032 120.405 120.570 -0.330 0.000 2.194 35 I HA -0.248 3.922 4.170 0.001 0.000 0.246 35 I C 1.636 177.370 176.117 -0.638 0.000 1.093 35 I CA 1.184 62.111 61.300 -0.622 0.000 1.355 35 I CB -0.467 36.900 38.000 -1.055 0.000 1.046 35 I HN -0.134 nan 8.210 nan 0.000 0.413 36 F N 0.629 120.453 119.950 -0.209 0.000 2.186 36 F HA -0.120 4.408 4.527 0.001 0.000 0.299 36 F C 2.512 178.226 175.800 -0.144 0.000 1.090 36 F CA 1.429 59.287 58.000 -0.236 0.000 1.307 36 F CB -1.129 37.853 39.000 -0.031 0.000 1.019 36 F HN 0.174 nan 8.300 nan 0.000 0.489 37 E N 1.039 121.287 120.200 0.081 0.000 2.072 37 E HA -0.167 4.184 4.350 0.001 0.000 0.191 37 E C 1.922 178.497 176.600 -0.041 0.000 0.985 37 E CA 1.518 57.958 56.400 0.067 0.000 0.801 37 E CB -0.215 29.538 29.700 0.089 0.000 0.750 37 E HN 0.267 nan 8.360 nan 0.000 0.452 38 K N -0.113 120.211 120.400 -0.125 0.000 2.097 38 K HA -0.092 4.228 4.320 0.001 0.000 0.206 38 K C 2.225 178.690 176.600 -0.225 0.000 1.049 38 K CA 1.456 57.644 56.287 -0.166 0.000 0.933 38 K CB -0.210 32.173 32.500 -0.195 0.000 0.717 38 K HN 0.176 nan 8.250 nan 0.000 0.442 39 L N 0.634 121.636 121.223 -0.367 0.000 2.056 39 L HA -0.170 4.171 4.340 0.001 0.000 0.207 39 L C 2.271 178.992 176.870 -0.248 0.000 1.078 39 L CA 1.041 55.548 54.840 -0.554 0.000 0.749 39 L CB -0.415 40.857 42.059 -1.311 0.000 0.901 39 L HN 0.140 nan 8.230 nan 0.000 0.433 40 I N -0.076 120.492 120.570 -0.002 0.000 2.151 40 I HA -0.331 3.840 4.170 0.001 0.000 0.243 40 I C 2.481 178.664 176.117 0.110 0.000 1.080 40 I CA 1.592 63.050 61.300 0.264 0.000 1.339 40 I CB -0.353 37.779 38.000 0.220 0.000 1.039 40 I HN 0.276 nan 8.210 nan 0.000 0.409 41 E N 0.396 120.595 120.200 -0.003 0.000 2.077 41 E HA -0.225 4.126 4.350 0.001 0.000 0.193 41 E C 2.195 178.743 176.600 -0.087 0.000 0.989 41 E CA 0.883 57.258 56.400 -0.041 0.000 0.800 41 E CB -0.043 29.621 29.700 -0.061 0.000 0.746 41 E HN 0.259 nan 8.360 nan 0.000 0.452 42 K N 0.753 121.058 120.400 -0.157 0.000 2.057 42 K HA -0.170 4.151 4.320 0.001 0.000 0.206 42 K C 2.207 178.561 176.600 -0.409 0.000 1.050 42 K CA 1.198 57.266 56.287 -0.365 0.000 0.935 42 K CB -0.156 32.119 32.500 -0.374 0.000 0.715 42 K HN 0.007 nan 8.250 nan 0.000 0.439 43 Q N 0.990 120.782 119.800 -0.014 0.000 2.084 43 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 43 Q C 2.074 178.243 176.000 0.283 0.000 0.978 43 Q CA 1.286 57.248 55.803 0.265 0.000 0.844 43 Q CB -0.190 28.884 28.738 0.559 0.000 0.898 43 Q HN 0.265 nan 8.270 nan 0.000 0.426 44 L N 0.092 121.431 121.223 0.194 0.000 2.046 44 L HA -0.164 4.176 4.340 0.001 0.000 0.208 44 L C 2.501 179.483 176.870 0.187 0.000 1.077 44 L CA 1.415 56.365 54.840 0.184 0.000 0.747 44 L CB -0.889 41.216 42.059 0.077 0.000 0.896 44 L HN 0.359 nan 8.230 nan 0.000 0.432 45 S N -0.173 115.567 115.700 0.066 0.000 2.419 45 S HA -0.160 4.310 4.470 0.001 0.000 0.235 45 S C 1.597 176.377 174.600 0.301 0.000 1.019 45 S CA 1.021 59.269 58.200 0.079 0.000 0.982 45 S CB -0.445 62.705 63.200 -0.084 0.000 0.789 45 S HN 0.305 nan 8.310 nan 0.000 0.490 46 F N 0.980 121.084 119.950 0.258 0.000 2.765 46 F HA 0.449 4.977 4.527 0.001 0.000 0.302 46 F C 0.563 176.610 175.800 0.412 0.000 1.111 46 F CA -2.525 55.650 58.000 0.292 0.000 1.359 46 F CB -1.256 37.913 39.000 0.282 0.000 1.097 46 F HN 0.191 nan 8.300 nan 0.000 0.577 47 F N 3.720 123.920 119.950 0.416 0.000 2.604 47 F HA 0.058 4.585 4.527 0.001 0.000 0.393 47 F C 0.204 176.220 175.800 0.359 0.000 1.043 47 F CA -0.384 57.803 58.000 0.311 0.000 1.227 47 F CB 0.213 39.343 39.000 0.217 0.000 1.016 47 F HN 0.121 nan 8.300 nan 0.000 0.556 48 W N 6.202 127.115 121.300 -0.645 0.000 3.062 48 W HA 0.653 5.314 4.660 0.001 0.000 0.336 48 W C -1.720 174.402 176.519 -0.663 0.000 1.224 48 W CA -1.359 55.691 57.345 -0.491 0.000 1.159 48 W CB 1.025 30.367 29.460 -0.197 0.000 1.454 48 W HN 0.406 nan 8.180 nan 0.000 0.569 49 R N 1.476 121.883 120.500 -0.154 0.000 2.476 49 R HA 0.270 4.610 4.340 0.001 0.000 0.305 49 R C -1.882 174.431 176.300 0.023 0.000 0.965 49 R CA -1.635 54.339 56.100 -0.210 0.000 0.867 49 R CB 2.635 32.860 30.300 -0.124 0.000 1.176 49 R HN 0.034 nan 8.270 nan 0.000 0.447 50 P HA -0.207 nan 4.420 nan 0.000 0.216 50 P C 0.339 177.448 177.300 -0.319 0.000 1.150 50 P CA 1.347 64.466 63.100 0.031 0.000 0.843 50 P CB 0.343 31.999 31.700 -0.074 0.000 0.787 51 E N -0.348 119.597 120.200 -0.425 0.000 2.265 51 E HA -0.175 4.176 4.350 0.001 0.000 0.196 51 E C 1.205 177.731 176.600 -0.123 0.000 0.996 51 E CA 0.751 56.887 56.400 -0.439 0.000 0.832 51 E CB -0.408 29.170 29.700 -0.204 0.000 0.756 51 E HN 0.495 nan 8.360 nan 0.000 0.491 52 E N 0.366 120.544 120.200 -0.036 0.000 2.445 52 E HA 0.039 4.389 4.350 0.001 0.000 0.189 52 E C -0.673 175.970 176.600 0.072 0.000 1.069 52 E CA -0.138 56.285 56.400 0.039 0.000 0.871 52 E CB 0.688 30.422 29.700 0.056 0.000 0.991 52 E HN -0.040 nan 8.360 nan 0.000 0.481 53 V N 1.894 121.868 119.914 0.100 0.000 2.370 53 V HA 0.063 4.184 4.120 0.001 0.000 0.283 53 V C -0.113 176.097 176.094 0.193 0.000 1.023 53 V CA -1.061 61.319 62.300 0.134 0.000 0.857 53 V CB 1.499 33.407 31.823 0.143 0.000 0.985 53 V HN 0.053 nan 8.190 nan 0.000 0.443 54 D N 4.153 124.626 120.400 0.122 0.000 2.382 54 D HA 0.104 4.744 4.640 0.001 0.000 0.259 54 D C 0.611 176.957 176.300 0.078 0.000 1.224 54 D CA 0.207 54.267 54.000 0.099 0.000 0.894 54 D CB 1.404 42.242 40.800 0.063 0.000 1.127 54 D HN 0.451 nan 8.370 nan 0.000 0.487 55 V N 1.385 121.328 119.914 0.049 0.000 3.159 55 V HA 0.144 4.265 4.120 0.001 0.000 0.333 55 V C 1.455 177.519 176.094 -0.050 0.000 1.424 55 V CA 0.372 62.657 62.300 -0.024 0.000 1.125 55 V CB -0.356 31.394 31.823 -0.121 0.000 1.075 55 V HN 0.464 nan 8.190 nan 0.000 0.482 56 S N 0.327 116.015 115.700 -0.019 0.000 2.447 56 S HA -0.054 4.417 4.470 0.001 0.000 0.233 56 S C 1.862 176.444 174.600 -0.029 0.000 1.006 56 S CA 1.203 59.389 58.200 -0.022 0.000 0.957 56 S CB -0.450 62.750 63.200 -0.001 0.000 0.773 56 S HN 0.637 nan 8.310 nan 0.000 0.507 57 R N 0.331 120.814 120.500 -0.028 0.000 2.334 57 R HA 0.159 4.500 4.340 0.001 0.000 0.216 57 R C 0.528 176.796 176.300 -0.054 0.000 0.905 57 R CA 0.371 56.452 56.100 -0.032 0.000 1.064 57 R CB 0.004 30.292 30.300 -0.019 0.000 1.046 57 R HN 0.328 nan 8.270 nan 0.000 0.508 58 D N 0.227 120.581 120.400 -0.077 0.000 2.178 58 D HA -0.136 4.505 4.640 0.001 0.000 0.202 58 D C 1.758 177.986 176.300 -0.121 0.000 0.974 58 D CA 0.839 54.763 54.000 -0.127 0.000 0.841 58 D CB 0.072 40.780 40.800 -0.154 0.000 0.953 58 D HN 0.104 nan 8.370 nan 0.000 0.478 59 R N 0.662 121.110 120.500 -0.086 0.000 2.073 59 R HA -0.101 4.240 4.340 0.001 0.000 0.234 59 R C 2.340 178.637 176.300 -0.004 0.000 1.134 59 R CA 1.282 57.354 56.100 -0.047 0.000 0.952 59 R CB -0.265 30.009 30.300 -0.043 0.000 0.850 59 R HN 0.347 nan 8.270 nan 0.000 0.433 60 I N -1.499 119.057 120.570 -0.024 0.000 2.353 60 I HA -0.115 4.055 4.170 0.001 0.000 0.248 60 I C 1.130 177.224 176.117 -0.038 0.000 1.119 60 I CA 1.349 62.635 61.300 -0.024 0.000 1.417 60 I CB -0.406 37.579 38.000 -0.024 0.000 1.078 60 I HN -0.052 nan 8.210 nan 0.000 0.421 61 D N 0.980 121.348 120.400 -0.053 0.000 2.106 61 D HA -0.254 4.387 4.640 0.001 0.000 0.191 61 D C 2.006 178.243 176.300 -0.104 0.000 0.997 61 D CA 1.923 55.876 54.000 -0.079 0.000 0.834 61 D CB -0.612 40.124 40.800 -0.108 0.000 0.956 61 D HN 0.546 nan 8.370 nan 0.000 0.448 62 Y N 1.524 121.665 120.300 -0.264 0.000 2.128 62 Y HA -0.227 4.324 4.550 0.001 0.000 0.284 62 Y C 2.245 178.038 175.900 -0.179 0.000 1.154 62 Y CA 1.653 59.570 58.100 -0.306 0.000 1.149 62 Y CB -0.152 38.106 38.460 -0.336 0.000 0.976 62 Y HN -0.047 nan 8.280 nan 0.000 0.505 63 Q N -0.382 119.362 119.800 -0.093 0.000 2.170 63 Q HA -0.124 4.216 4.340 0.001 0.000 0.203 63 Q C 2.380 178.286 176.000 -0.156 0.000 0.976 63 Q CA 1.348 57.072 55.803 -0.131 0.000 0.858 63 Q CB -0.513 28.207 28.738 -0.030 0.000 0.907 63 Q HN 0.612 nan 8.270 nan 0.000 0.433 64 A N 0.390 123.135 122.820 -0.126 0.000 2.167 64 A HA 0.087 4.407 4.320 0.001 0.000 0.214 64 A C 1.152 178.662 177.584 -0.124 0.000 1.151 64 A CA -0.047 51.929 52.037 -0.102 0.000 0.735 64 A CB -0.211 18.748 19.000 -0.068 0.000 0.802 64 A HN 0.204 nan 8.150 nan 0.000 0.467 65 L N 1.539 122.650 121.223 -0.187 0.000 2.485 65 L HA 0.143 4.484 4.340 0.001 0.000 0.275 65 L C -1.929 174.829 176.870 -0.187 0.000 1.207 65 L CA -1.638 53.092 54.840 -0.184 0.000 0.855 65 L CB 0.228 42.137 42.059 -0.251 0.000 1.114 65 L HN 0.132 nan 8.230 nan 0.000 0.485 66 P HA -0.034 nan 4.420 nan 0.000 0.269 66 P C 0.197 177.393 177.300 -0.175 0.000 1.209 66 P CA -0.127 62.898 63.100 -0.125 0.000 0.776 66 P CB 0.758 32.416 31.700 -0.069 0.000 0.876 67 E N 2.655 122.805 120.200 -0.083 0.000 2.114 67 E HA -0.279 4.071 4.350 0.001 0.000 0.199 67 E C 1.750 178.319 176.600 -0.052 0.000 1.008 67 E CA 2.263 58.617 56.400 -0.076 0.000 0.810 67 E CB -0.972 28.709 29.700 -0.032 0.000 0.739 67 E HN 0.719 nan 8.360 nan 0.000 0.456 68 H N -1.366 117.670 119.070 -0.057 0.000 2.462 68 H HA 0.157 4.713 4.556 0.001 0.000 0.292 68 H C 1.827 177.158 175.328 0.005 0.000 1.049 68 H CA 1.276 57.296 56.048 -0.046 0.000 1.334 68 H CB -0.161 29.558 29.762 -0.072 0.000 1.404 68 H HN 0.241 nan 8.280 nan 0.000 0.544 69 E N 1.103 120.927 120.200 -0.626 0.000 2.107 69 E HA -0.092 4.258 4.350 0.001 0.000 0.191 69 E C 1.921 178.510 176.600 -0.019 0.000 0.982 69 E CA 0.577 56.812 56.400 -0.274 0.000 0.809 69 E CB 0.087 29.645 29.700 -0.238 0.000 0.756 69 E HN 0.518 nan 8.360 nan 0.000 0.459 70 K N 0.173 120.478 120.400 -0.157 0.000 2.074 70 K HA -0.262 4.059 4.320 0.001 0.000 0.209 70 K C 2.189 178.834 176.600 0.075 0.000 1.048 70 K CA 1.792 57.969 56.287 -0.183 0.000 0.926 70 K CB -0.342 31.923 32.500 -0.391 0.000 0.713 70 K HN 0.211 nan 8.250 nan 0.000 0.444 71 H N 0.850 119.884 119.070 -0.059 0.000 2.353 71 H HA -0.034 4.522 4.556 0.001 0.000 0.300 71 H C 1.867 177.140 175.328 -0.092 0.000 1.090 71 H CA 1.682 57.686 56.048 -0.073 0.000 1.327 71 H CB -0.107 29.567 29.762 -0.145 0.000 1.383 71 H HN 0.091 nan 8.280 nan 0.000 0.508 72 I N -0.585 119.889 120.570 -0.160 0.000 2.179 72 I HA -0.246 3.924 4.170 0.001 0.000 0.242 72 I C 2.088 178.187 176.117 -0.031 0.000 1.088 72 I CA 1.373 62.535 61.300 -0.229 0.000 1.357 72 I CB -0.396 37.477 38.000 -0.212 0.000 1.051 72 I HN 0.249 nan 8.210 nan 0.000 0.409 73 F N 1.155 121.106 119.950 0.001 0.000 2.075 73 F HA -0.259 4.268 4.527 0.001 0.000 0.297 73 F C 2.271 178.025 175.800 -0.075 0.000 1.113 73 F CA 1.714 59.655 58.000 -0.099 0.000 1.218 73 F CB -0.253 38.538 39.000 -0.347 0.000 0.984 73 F HN -0.087 nan 8.300 nan 0.000 0.472 74 I N -0.335 120.273 120.570 0.063 0.000 2.394 74 I HA -0.236 3.935 4.170 0.001 0.000 0.251 74 I C 2.347 178.392 176.117 -0.120 0.000 1.136 74 I CA 1.438 62.710 61.300 -0.047 0.000 1.425 74 I CB -0.537 37.536 38.000 0.121 0.000 1.079 74 I HN 0.101 nan 8.210 nan 0.000 0.425 75 S N 0.233 115.865 115.700 -0.113 0.000 2.368 75 S HA -0.175 4.295 4.470 0.001 0.000 0.224 75 S C 1.953 176.710 174.600 0.261 0.000 1.029 75 S CA 1.367 59.611 58.200 0.073 0.000 0.988 75 S CB -0.649 62.443 63.200 -0.179 0.000 0.838 75 S HN 0.576 nan 8.310 nan 0.000 0.462 76 N N 1.207 119.967 118.700 0.101 0.000 2.069 76 N HA -0.154 4.586 4.740 0.001 0.000 0.191 76 N C 1.903 177.291 175.510 -0.203 0.000 1.031 76 N CA 1.303 54.363 53.050 0.017 0.000 0.852 76 N CB -0.237 38.219 38.487 -0.051 0.000 1.018 76 N HN 0.244 nan 8.380 nan 0.000 0.423 77 L N 1.941 122.935 121.223 -0.382 0.000 2.083 77 L HA -0.093 4.248 4.340 0.001 0.000 0.209 77 L C 2.145 178.823 176.870 -0.320 0.000 1.083 77 L CA 1.645 56.225 54.840 -0.434 0.000 0.752 77 L CB -0.509 41.211 42.059 -0.565 0.000 0.899 77 L HN 0.060 nan 8.230 nan 0.000 0.433 78 K N -1.804 118.482 120.400 -0.189 0.000 2.057 78 K HA -0.234 4.087 4.320 0.001 0.000 0.207 78 K C 2.141 178.681 176.600 -0.099 0.000 1.049 78 K CA 1.780 58.002 56.287 -0.109 0.000 0.931 78 K CB -0.460 32.037 32.500 -0.005 0.000 0.714 78 K HN 0.319 nan 8.250 nan 0.000 0.440 79 Y N 2.385 122.508 120.300 -0.295 0.000 2.200 79 Y HA -0.195 4.355 4.550 0.001 0.000 0.290 79 Y C 2.095 177.739 175.900 -0.427 0.000 1.137 79 Y CA 1.426 59.271 58.100 -0.424 0.000 1.163 79 Y CB -0.155 37.872 38.460 -0.722 0.000 0.988 79 Y HN 0.090 nan 8.280 nan 0.000 0.518 80 Q N -1.023 118.465 119.800 -0.521 0.000 2.096 80 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 80 Q C 2.085 177.861 176.000 -0.374 0.000 0.982 80 Q CA 2.320 57.751 55.803 -0.621 0.000 0.850 80 Q CB -0.353 28.084 28.738 -0.501 0.000 0.901 80 Q HN 0.407 nan 8.270 nan 0.000 0.422 81 T N 1.534 115.826 114.554 -0.436 0.000 2.746 81 T HA -0.139 4.212 4.350 0.001 0.000 0.267 81 T C 1.783 176.470 174.700 -0.022 0.000 1.039 81 T CA 1.050 63.045 62.100 -0.174 0.000 1.142 81 T CB -0.270 68.535 68.868 -0.106 0.000 0.866 81 T HN 0.176 nan 8.240 nan 0.000 0.444 82 L N 0.959 122.122 121.223 -0.100 0.000 2.012 82 L HA -0.034 4.307 4.340 0.001 0.000 0.210 82 L C 2.153 178.969 176.870 -0.090 0.000 1.073 82 L CA 1.707 56.498 54.840 -0.081 0.000 0.748 82 L CB -0.603 41.391 42.059 -0.109 0.000 0.891 82 L HN 0.238 nan 8.230 nan 0.000 0.431 83 L N -0.792 120.318 121.223 -0.188 0.000 2.056 83 L HA -0.172 4.168 4.340 0.001 0.000 0.207 83 L C 2.241 179.195 176.870 0.140 0.000 1.078 83 L CA 1.331 56.128 54.840 -0.072 0.000 0.749 83 L CB -0.817 41.143 42.059 -0.165 0.000 0.901 83 L HN 0.329 nan 8.230 nan 0.000 0.433 84 D N -0.544 120.008 120.400 0.253 0.000 2.224 84 D HA -0.102 4.538 4.640 0.001 0.000 0.205 84 D C 2.346 178.710 176.300 0.107 0.000 0.965 84 D CA 0.936 55.087 54.000 0.252 0.000 0.852 84 D CB 0.218 41.272 40.800 0.423 0.000 0.947 84 D HN 0.166 nan 8.370 nan 0.000 0.494 85 S N 0.683 116.434 115.700 0.085 0.000 2.359 85 S HA -0.115 4.355 4.470 0.001 0.000 0.224 85 S C 2.191 176.770 174.600 -0.035 0.000 1.035 85 S CA 0.617 58.829 58.200 0.019 0.000 1.018 85 S CB -0.079 63.135 63.200 0.023 0.000 0.876 85 S HN 0.275 nan 8.310 nan 0.000 0.448 86 I N 1.331 121.886 120.570 -0.025 0.000 2.202 86 I HA -0.162 4.009 4.170 0.001 0.000 0.242 86 I C 2.502 178.535 176.117 -0.140 0.000 1.091 86 I CA 1.016 62.278 61.300 -0.064 0.000 1.368 86 I CB -0.276 37.731 38.000 0.012 0.000 1.058 86 I HN 0.234 nan 8.210 nan 0.000 0.410 87 Q N 0.528 120.281 119.800 -0.079 0.000 2.369 87 Q HA -0.050 4.290 4.340 0.001 0.000 0.206 87 Q C 2.206 178.033 176.000 -0.288 0.000 0.963 87 Q CA 1.187 56.890 55.803 -0.167 0.000 0.894 87 Q CB -0.372 28.350 28.738 -0.026 0.000 0.965 87 Q HN 0.599 nan 8.270 nan 0.000 0.475 88 G N 1.940 110.615 108.800 -0.207 0.000 2.421 88 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 88 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 88 G C 1.562 176.305 174.900 -0.262 0.000 1.171 88 G CA 0.971 45.935 45.100 -0.227 0.000 0.775 88 G HN 0.437 nan 8.290 nan 0.000 0.543 89 R N -0.641 119.704 120.500 -0.258 0.000 2.175 89 R HA 0.278 4.619 4.340 0.001 0.000 0.202 89 R C 2.309 178.389 176.300 -0.366 0.000 1.018 89 R CA 1.158 57.099 56.100 -0.265 0.000 1.029 89 R CB -0.403 29.772 30.300 -0.208 0.000 0.959 89 R HN 0.165 nan 8.270 nan 0.000 0.480 90 S N 1.892 117.289 115.700 -0.506 0.000 2.371 90 S HA 0.053 4.523 4.470 0.001 0.000 0.224 90 S C -1.074 173.125 174.600 -0.668 0.000 1.029 90 S CA 0.801 58.528 58.200 -0.788 0.000 0.978 90 S CB -0.614 61.667 63.200 -1.531 0.000 0.833 90 S HN 0.259 nan 8.310 nan 0.000 0.466 91 P HA -0.047 nan 4.420 nan 0.000 0.216 91 P C 1.066 178.161 177.300 -0.342 0.000 1.150 91 P CA 0.982 63.759 63.100 -0.540 0.000 0.837 91 P CB -0.072 30.982 31.700 -1.077 0.000 0.786 92 N N -0.639 117.862 118.700 -0.333 0.000 2.080 92 N HA -0.102 4.638 4.740 0.001 0.000 0.189 92 N C 1.762 177.167 175.510 -0.174 0.000 1.036 92 N CA 1.736 54.658 53.050 -0.214 0.000 0.846 92 N CB -1.150 37.222 38.487 -0.192 0.000 1.015 92 N HN 0.095 nan 8.380 nan 0.000 0.423 93 V N -1.362 118.428 119.914 -0.205 0.000 2.548 93 V HA 0.130 4.251 4.120 0.001 0.000 0.249 93 V C 2.096 178.119 176.094 -0.119 0.000 1.055 93 V CA 1.659 63.863 62.300 -0.160 0.000 1.065 93 V CB -0.934 30.789 31.823 -0.166 0.000 0.681 93 V HN 0.190 nan 8.190 nan 0.000 0.462 94 A N 0.106 122.850 122.820 -0.126 0.000 1.956 94 A HA 0.361 4.682 4.320 0.001 0.000 0.212 94 A C 2.130 179.726 177.584 0.021 0.000 1.188 94 A CA 1.272 53.302 52.037 -0.012 0.000 0.675 94 A CB -0.231 18.835 19.000 0.110 0.000 0.845 94 A HN 0.526 nan 8.150 nan 0.000 0.455 95 L N -0.988 120.240 121.223 0.008 0.000 2.388 95 L HA 0.167 4.507 4.340 0.001 0.000 0.209 95 L C 2.257 179.179 176.870 0.086 0.000 1.061 95 L CA 0.126 55.017 54.840 0.086 0.000 0.834 95 L CB -0.399 41.752 42.059 0.154 0.000 1.029 95 L HN 0.249 nan 8.230 nan 0.000 0.473 96 L N 0.769 122.001 121.223 0.015 0.000 2.013 96 L HA -0.171 4.169 4.340 0.001 0.000 0.212 96 L C -0.227 176.669 176.870 0.044 0.000 1.073 96 L CA 1.668 56.520 54.840 0.019 0.000 0.753 96 L CB -1.641 40.404 42.059 -0.024 0.000 0.890 96 L HN 0.237 nan 8.230 nan 0.000 0.432 97 P HA -0.138 nan 4.420 nan 0.000 0.223 97 P C 1.369 178.833 177.300 0.272 0.000 1.144 97 P CA 1.287 64.360 63.100 -0.045 0.000 0.783 97 P CB 0.092 31.748 31.700 -0.072 0.000 0.771 98 L N -2.543 118.786 121.223 0.177 0.000 2.693 98 L HA 0.231 4.572 4.340 0.001 0.000 0.235 98 L C 0.881 177.819 176.870 0.113 0.000 1.127 98 L CA -0.287 54.617 54.840 0.108 0.000 0.914 98 L CB 0.110 42.063 42.059 -0.176 0.000 1.193 98 L HN -0.129 nan 8.230 nan 0.000 0.502 99 I N 0.065 120.699 120.570 0.106 0.000 2.428 99 I HA 0.028 4.199 4.170 0.001 0.000 0.289 99 I C 0.885 176.992 176.117 -0.016 0.000 1.019 99 I CA 0.296 61.560 61.300 -0.060 0.000 1.351 99 I CB 1.506 39.448 38.000 -0.097 0.000 1.412 99 I HN 0.072 nan 8.210 nan 0.000 0.513 100 S N 5.693 121.345 115.700 -0.079 0.000 2.819 100 S HA 0.373 4.844 4.470 0.001 0.000 0.249 100 S C -0.021 174.551 174.600 -0.047 0.000 1.030 100 S CA -0.525 57.662 58.200 -0.021 0.000 1.052 100 S CB -0.353 62.874 63.200 0.045 0.000 1.017 100 S HN 0.546 nan 8.310 nan 0.000 0.576 101 I N -2.001 118.521 120.570 -0.080 0.000 2.608 101 I HA 0.576 4.746 4.170 0.001 0.000 0.295 101 I C -2.413 173.673 176.117 -0.052 0.000 1.049 101 I CA -2.883 58.384 61.300 -0.056 0.000 1.063 101 I CB 2.326 40.316 38.000 -0.017 0.000 1.248 101 I HN -0.288 nan 8.210 nan 0.000 0.424 102 P HA -0.185 nan 4.420 nan 0.000 0.217 102 P C 1.118 178.441 177.300 0.039 0.000 1.150 102 P CA 1.480 64.543 63.100 -0.062 0.000 0.832 102 P CB 0.042 31.633 31.700 -0.182 0.000 0.787 103 E N 0.380 120.633 120.200 0.089 0.000 2.110 103 E HA -0.168 4.182 4.350 0.001 0.000 0.193 103 E C 2.068 178.798 176.600 0.217 0.000 0.988 103 E CA 0.970 57.511 56.400 0.235 0.000 0.804 103 E CB -1.306 28.560 29.700 0.277 0.000 0.745 103 E HN 0.178 nan 8.360 nan 0.000 0.458 104 L N 1.649 122.879 121.223 0.011 0.000 2.109 104 L HA -0.025 4.315 4.340 0.001 0.000 0.207 104 L C 2.452 179.311 176.870 -0.017 0.000 1.086 104 L CA 1.803 56.513 54.840 -0.217 0.000 0.760 104 L CB -0.500 41.230 42.059 -0.548 0.000 0.910 104 L HN 0.145 nan 8.230 nan 0.000 0.437 105 E N -1.063 119.140 120.200 0.005 0.000 2.038 105 E HA -0.243 4.107 4.350 0.001 0.000 0.195 105 E C 1.782 178.446 176.600 0.107 0.000 1.000 105 E CA 2.086 58.513 56.400 0.044 0.000 0.803 105 E CB -0.053 29.671 29.700 0.039 0.000 0.750 105 E HN 0.526 nan 8.360 nan 0.000 0.448 106 T N 0.724 115.393 114.554 0.192 0.000 2.904 106 T HA -0.144 4.206 4.350 0.001 0.000 0.267 106 T C 1.169 176.026 174.700 0.263 0.000 1.059 106 T CA 0.874 63.114 62.100 0.233 0.000 1.137 106 T CB -0.417 68.681 68.868 0.383 0.000 0.879 106 T HN 0.439 nan 8.240 nan 0.000 0.467 107 W N 1.773 123.155 121.300 0.137 0.000 2.335 107 W HA -0.217 4.444 4.660 0.002 0.000 0.311 107 W C 1.727 178.392 176.519 0.244 0.000 1.213 107 W CA 0.797 58.246 57.345 0.174 0.000 1.274 107 W CB -0.417 29.147 29.460 0.172 0.000 1.148 107 W HN 0.038 nan 8.180 nan 0.000 0.498 108 V N 1.566 121.458 119.914 -0.037 0.000 2.343 108 V HA -0.302 3.819 4.120 0.001 0.000 0.247 108 V C 2.204 178.193 176.094 -0.175 0.000 1.051 108 V CA 2.374 64.622 62.300 -0.087 0.000 1.036 108 V CB -0.896 30.942 31.823 0.024 0.000 0.654 108 V HN 0.184 nan 8.190 nan 0.000 0.451 109 E N -0.344 119.805 120.200 -0.085 0.000 2.204 109 E HA -0.168 4.182 4.350 0.001 0.000 0.195 109 E C 2.196 178.768 176.600 -0.047 0.000 0.990 109 E CA 1.663 58.020 56.400 -0.073 0.000 0.821 109 E CB -0.228 29.458 29.700 -0.022 0.000 0.750 109 E HN 0.576 nan 8.360 nan 0.000 0.477 110 T N 0.457 114.983 114.554 -0.046 0.000 2.894 110 T HA -0.115 4.236 4.350 0.001 0.000 0.258 110 T C 1.176 175.858 174.700 -0.030 0.000 1.043 110 T CA 0.643 62.769 62.100 0.043 0.000 1.141 110 T CB -0.235 68.716 68.868 0.138 0.000 0.873 110 T HN 0.337 nan 8.240 nan 0.000 0.449 111 W N 2.933 123.816 121.300 -0.695 0.000 2.315 111 W HA -0.117 4.544 4.660 0.002 0.000 0.323 111 W C 2.547 178.752 176.519 -0.523 0.000 1.233 111 W CA 1.163 57.992 57.345 -0.861 0.000 1.267 111 W CB -1.218 27.466 29.460 -1.292 0.000 1.160 111 W HN 0.248 nan 8.180 nan 0.000 0.474 112 A N 0.047 122.600 122.820 -0.445 0.000 1.908 112 A HA -0.230 4.090 4.320 0.001 0.000 0.218 112 A C 2.113 179.557 177.584 -0.234 0.000 1.181 112 A CA 1.871 53.637 52.037 -0.450 0.000 0.627 112 A CB -1.664 17.101 19.000 -0.391 0.000 0.818 112 A HN 0.462 nan 8.150 nan 0.000 0.445 113 F N 2.258 122.077 119.950 -0.219 0.000 2.095 113 F HA -0.243 4.284 4.527 0.001 0.000 0.298 113 F C 2.732 178.437 175.800 -0.158 0.000 1.104 113 F CA 2.162 60.073 58.000 -0.148 0.000 1.232 113 F CB -0.669 38.281 39.000 -0.083 0.000 0.987 113 F HN 0.323 nan 8.300 nan 0.000 0.475 114 S N -0.172 115.313 115.700 -0.358 0.000 2.400 114 S HA -0.206 4.265 4.470 0.001 0.000 0.232 114 S C 1.806 175.976 174.600 -0.716 0.000 1.025 114 S CA 1.307 59.233 58.200 -0.456 0.000 0.993 114 S CB -0.735 62.482 63.200 0.028 0.000 0.808 114 S HN 0.567 nan 8.310 nan 0.000 0.478 115 E N 1.579 121.450 120.200 -0.547 0.000 2.106 115 E HA -0.102 4.248 4.350 0.001 0.000 0.192 115 E C 2.543 178.930 176.600 -0.354 0.000 0.984 115 E CA 1.712 57.825 56.400 -0.479 0.000 0.806 115 E CB -1.007 28.515 29.700 -0.297 0.000 0.750 115 E HN 0.941 nan 8.360 nan 0.000 0.458 116 T N -0.141 114.190 114.554 -0.371 0.000 2.867 116 T HA -0.075 4.276 4.350 0.001 0.000 0.268 116 T C 1.985 176.475 174.700 -0.351 0.000 1.057 116 T CA 0.530 62.456 62.100 -0.290 0.000 1.136 116 T CB -0.131 68.600 68.868 -0.228 0.000 0.874 116 T HN -0.052 nan 8.240 nan 0.000 0.466 117 I N 1.991 122.222 120.570 -0.565 0.000 2.226 117 I HA -0.136 4.035 4.170 0.001 0.000 0.245 117 I C 2.483 178.362 176.117 -0.397 0.000 1.100 117 I CA 1.478 62.413 61.300 -0.608 0.000 1.374 117 I CB -1.544 35.897 38.000 -0.931 0.000 1.057 117 I HN 0.493 nan 8.210 nan 0.000 0.413 118 H N 0.309 119.162 119.070 -0.361 0.000 2.319 118 H HA -0.132 4.424 4.556 0.001 0.000 0.299 118 H C 2.507 177.606 175.328 -0.382 0.000 1.092 118 H CA 1.450 57.343 56.048 -0.260 0.000 1.302 118 H CB 0.033 29.744 29.762 -0.085 0.000 1.373 118 H HN 0.260 nan 8.280 nan 0.000 0.497 119 S N 0.577 116.247 115.700 -0.051 0.000 2.370 119 S HA -0.142 4.329 4.470 0.001 0.000 0.226 119 S C 2.035 176.641 174.600 0.011 0.000 1.033 119 S CA 0.996 59.227 58.200 0.052 0.000 1.011 119 S CB -0.147 63.084 63.200 0.051 0.000 0.852 119 S HN 0.379 nan 8.310 nan 0.000 0.457 120 R N 1.374 121.830 120.500 -0.075 0.000 2.091 120 R HA -0.105 4.236 4.340 0.001 0.000 0.238 120 R C 2.806 179.107 176.300 0.001 0.000 1.136 120 R CA 1.662 57.729 56.100 -0.054 0.000 0.959 120 R CB -0.625 29.594 30.300 -0.136 0.000 0.856 120 R HN 0.584 nan 8.270 nan 0.000 0.437 121 S N 0.294 115.957 115.700 -0.061 0.000 2.399 121 S HA -0.160 4.310 4.470 0.001 0.000 0.231 121 S C 1.738 176.423 174.600 0.142 0.000 1.022 121 S CA 0.973 59.214 58.200 0.068 0.000 0.983 121 S CB -0.361 62.935 63.200 0.159 0.000 0.803 121 S HN 0.371 nan 8.310 nan 0.000 0.480 122 H N 1.392 120.580 119.070 0.196 0.000 2.389 122 H HA 0.061 4.617 4.556 0.001 0.000 0.299 122 H C 2.405 177.849 175.328 0.193 0.000 1.081 122 H CA 1.648 57.798 56.048 0.170 0.000 1.345 122 H CB -1.164 28.697 29.762 0.165 0.000 1.393 122 H HN 0.442 nan 8.280 nan 0.000 0.520 123 T N 0.190 114.963 114.554 0.365 0.000 2.746 123 T HA -0.190 4.161 4.350 0.001 0.000 0.267 123 T C 1.926 176.787 174.700 0.268 0.000 1.039 123 T CA 1.754 64.079 62.100 0.375 0.000 1.142 123 T CB -0.343 68.692 68.868 0.279 0.000 0.866 123 T HN 0.495 nan 8.240 nan 0.000 0.444 124 H N 0.754 119.901 119.070 0.128 0.000 2.352 124 H HA 0.010 4.567 4.556 0.001 0.000 0.299 124 H C 1.954 177.330 175.328 0.080 0.000 1.097 124 H CA 1.503 57.606 56.048 0.092 0.000 1.311 124 H CB -0.477 29.335 29.762 0.084 0.000 1.377 124 H HN 0.360 nan 8.280 nan 0.000 0.504 125 I N -0.521 120.086 120.570 0.061 0.000 2.193 125 I HA -0.210 3.961 4.170 0.001 0.000 0.240 125 I C 2.311 178.387 176.117 -0.068 0.000 1.084 125 I CA 1.184 62.466 61.300 -0.030 0.000 1.365 125 I CB -0.218 37.832 38.000 0.084 0.000 1.064 125 I HN 0.227 nan 8.210 nan 0.000 0.410 126 I N 0.521 121.070 120.570 -0.036 0.000 2.151 126 I HA -0.336 3.835 4.170 0.001 0.000 0.243 126 I C 2.639 178.697 176.117 -0.099 0.000 1.080 126 I CA 1.566 62.789 61.300 -0.129 0.000 1.339 126 I CB -0.448 37.398 38.000 -0.256 0.000 1.039 126 I HN 0.153 nan 8.210 nan 0.000 0.409 127 R N 0.446 120.938 120.500 -0.014 0.000 2.159 127 R HA -0.167 4.173 4.340 0.001 0.000 0.237 127 R C 1.379 177.649 176.300 -0.050 0.000 1.131 127 R CA 1.613 57.716 56.100 0.004 0.000 0.982 127 R CB -0.499 29.831 30.300 0.050 0.000 0.868 127 R HN 0.459 nan 8.270 nan 0.000 0.453 128 N N -0.079 118.558 118.700 -0.105 0.000 2.280 128 N HA 0.093 4.834 4.740 0.001 0.000 0.192 128 N C 1.256 176.687 175.510 -0.132 0.000 1.109 128 N CA 0.143 53.117 53.050 -0.127 0.000 0.855 128 N CB 0.593 38.956 38.487 -0.207 0.000 0.974 128 N HN 0.323 nan 8.380 nan 0.000 0.482 129 I N -3.826 116.647 120.570 -0.162 0.000 4.592 129 I HA 0.294 4.465 4.170 0.001 0.000 0.329 129 I C -0.158 175.839 176.117 -0.199 0.000 1.309 129 I CA -0.380 60.786 61.300 -0.222 0.000 1.243 129 I CB 0.457 38.215 38.000 -0.404 0.000 1.241 129 I HN -0.218 nan 8.210 nan 0.000 0.434 130 V N -0.897 118.925 119.914 -0.153 0.000 2.914 130 V HA 0.594 4.714 4.120 0.001 0.000 0.314 130 V C 0.370 176.442 176.094 -0.037 0.000 1.084 130 V CA -0.525 61.725 62.300 -0.083 0.000 0.963 130 V CB 1.597 33.359 31.823 -0.103 0.000 1.025 130 V HN 0.052 nan 8.190 nan 0.000 0.432 131 N N 1.316 120.012 118.700 -0.007 0.000 2.142 131 N HA -0.028 4.713 4.740 0.001 0.000 0.186 131 N C 0.274 175.791 175.510 0.011 0.000 1.023 131 N CA 1.856 54.909 53.050 0.005 0.000 0.852 131 N CB -0.134 38.361 38.487 0.013 0.000 0.998 131 N HN 0.962 nan 8.380 nan 0.000 0.424 132 D N -0.111 120.296 120.400 0.011 0.000 2.438 132 D HA 0.279 4.920 4.640 0.001 0.000 0.257 132 D C -1.997 174.316 176.300 0.022 0.000 1.148 132 D CA -2.269 51.746 54.000 0.026 0.000 0.902 132 D CB 1.283 42.101 40.800 0.030 0.000 1.062 132 D HN -0.121 nan 8.370 nan 0.000 0.518 133 P HA -0.149 nan 4.420 nan 0.000 0.217 133 P C 1.284 178.652 177.300 0.114 0.000 1.148 133 P CA 0.865 63.981 63.100 0.027 0.000 0.834 133 P CB 0.353 32.168 31.700 0.191 0.000 0.783 134 S N -0.905 114.900 115.700 0.176 0.000 2.400 134 S HA -0.122 4.349 4.470 0.001 0.000 0.232 134 S C 1.921 176.596 174.600 0.126 0.000 1.025 134 S CA 1.261 59.579 58.200 0.196 0.000 0.993 134 S CB -1.085 62.188 63.200 0.122 0.000 0.808 134 S HN 0.011 nan 8.310 nan 0.000 0.478 135 V N 1.161 121.111 119.914 0.060 0.000 2.343 135 V HA -0.129 3.992 4.120 0.001 0.000 0.247 135 V C 2.279 178.378 176.094 0.009 0.000 1.051 135 V CA 1.386 63.708 62.300 0.036 0.000 1.036 135 V CB -0.823 31.014 31.823 0.024 0.000 0.654 135 V HN 0.348 nan 8.190 nan 0.000 0.451 136 V N -0.674 119.196 119.914 -0.073 0.000 2.307 136 V HA -0.211 3.910 4.120 0.001 0.000 0.245 136 V C 2.247 178.256 176.094 -0.142 0.000 1.045 136 V CA 2.082 64.279 62.300 -0.171 0.000 1.024 136 V CB -0.770 30.834 31.823 -0.364 0.000 0.651 136 V HN 0.418 nan 8.190 nan 0.000 0.449 137 F N 0.612 120.572 119.950 0.016 0.000 2.171 137 F HA -0.132 4.395 4.527 0.001 0.000 0.300 137 F C 2.330 178.140 175.800 0.018 0.000 1.090 137 F CA 1.461 59.470 58.000 0.015 0.000 1.293 137 F CB -0.722 38.286 39.000 0.014 0.000 1.013 137 F HN 0.210 nan 8.300 nan 0.000 0.486 138 D N -0.214 120.303 120.400 0.194 0.000 2.144 138 D HA -0.175 4.466 4.640 0.001 0.000 0.200 138 D C 1.783 178.137 176.300 0.091 0.000 0.978 138 D CA 1.309 55.382 54.000 0.121 0.000 0.833 138 D CB -0.476 40.379 40.800 0.091 0.000 0.961 138 D HN 0.260 nan 8.370 nan 0.000 0.470 139 D N 0.178 120.625 120.400 0.078 0.000 2.263 139 D HA -0.067 4.574 4.640 0.001 0.000 0.208 139 D C 2.103 178.449 176.300 0.077 0.000 0.971 139 D CA 0.349 54.391 54.000 0.070 0.000 0.867 139 D CB -0.060 40.778 40.800 0.064 0.000 0.929 139 D HN 0.174 nan 8.370 nan 0.000 0.492 140 I N -0.578 120.041 120.570 0.082 0.000 2.226 140 I HA -0.248 3.922 4.170 0.001 0.000 0.245 140 I C 2.244 178.404 176.117 0.072 0.000 1.100 140 I CA 0.574 61.922 61.300 0.081 0.000 1.374 140 I CB -0.137 37.921 38.000 0.096 0.000 1.057 140 I HN -0.017 nan 8.210 nan 0.000 0.413 141 V N 0.584 120.540 119.914 0.071 0.000 2.307 141 V HA -0.245 3.875 4.120 0.001 0.000 0.245 141 V C 2.453 178.575 176.094 0.047 0.000 1.045 141 V CA 2.514 64.846 62.300 0.054 0.000 1.024 141 V CB -1.069 30.783 31.823 0.049 0.000 0.651 141 V HN 0.639 nan 8.190 nan 0.000 0.449 142 T N -3.036 111.548 114.554 0.050 0.000 3.044 142 T HA 0.052 4.402 4.350 0.001 0.000 0.250 142 T C 0.953 175.680 174.700 0.044 0.000 1.081 142 T CA -0.102 62.023 62.100 0.042 0.000 1.040 142 T CB -0.429 68.463 68.868 0.040 0.000 0.962 142 T HN 0.362 nan 8.240 nan 0.000 0.506 143 N N 2.368 121.103 118.700 0.058 0.000 2.414 143 N HA -0.037 4.704 4.740 0.001 0.000 0.268 143 N C 0.759 176.296 175.510 0.044 0.000 1.286 143 N CA 0.316 53.406 53.050 0.066 0.000 0.896 143 N CB 0.752 39.303 38.487 0.106 0.000 1.093 143 N HN 0.477 nan 8.380 nan 0.000 0.480 144 E N 2.717 122.926 120.200 0.014 0.000 2.118 144 E HA -0.235 4.115 4.350 0.001 0.000 0.195 144 E C 1.056 177.639 176.600 -0.028 0.000 0.992 144 E CA 1.399 57.793 56.400 -0.011 0.000 0.804 144 E CB 0.228 29.911 29.700 -0.028 0.000 0.741 144 E HN 0.660 nan 8.360 nan 0.000 0.458 145 Q N -0.114 119.639 119.800 -0.078 0.000 2.297 145 Q HA -0.029 4.311 4.340 0.001 0.000 0.204 145 Q C 1.799 177.920 176.000 0.201 0.000 0.962 145 Q CA 0.843 56.597 55.803 -0.082 0.000 0.879 145 Q CB 0.169 28.533 28.738 -0.623 0.000 0.947 145 Q HN 0.338 nan 8.270 nan 0.000 0.462 146 I N -0.466 120.191 120.570 0.144 0.000 2.731 146 I HA -0.158 4.012 4.170 0.001 0.000 0.260 146 I C 1.960 178.096 176.117 0.031 0.000 1.138 146 I CA 0.454 61.783 61.300 0.048 0.000 1.461 146 I CB -0.075 37.981 38.000 0.094 0.000 1.128 146 I HN 0.171 nan 8.210 nan 0.000 0.438 147 Q N 0.889 120.712 119.800 0.039 0.000 2.197 147 Q HA -0.292 4.048 4.340 0.001 0.000 0.207 147 Q C 2.063 178.075 176.000 0.020 0.000 0.984 147 Q CA 1.734 57.554 55.803 0.028 0.000 0.869 147 Q CB -0.079 28.672 28.738 0.022 0.000 0.906 147 Q HN 0.388 nan 8.270 nan 0.000 0.426 148 K N 0.494 120.905 120.400 0.017 0.000 2.005 148 K HA -0.114 4.207 4.320 0.001 0.000 0.206 148 K C 2.114 178.717 176.600 0.005 0.000 1.044 148 K CA 0.852 57.150 56.287 0.017 0.000 0.942 148 K CB 0.013 32.526 32.500 0.022 0.000 0.727 148 K HN -0.060 nan 8.250 nan 0.000 0.439 149 R N -0.032 120.441 120.500 -0.046 0.000 2.081 149 R HA -0.066 4.275 4.340 0.001 0.000 0.235 149 R C 1.293 177.558 176.300 -0.057 0.000 1.131 149 R CA 1.746 57.749 56.100 -0.162 0.000 0.960 149 R CB -0.177 29.706 30.300 -0.696 0.000 0.856 149 R HN 0.222 nan 8.270 nan 0.000 0.436 150 A N 0.849 123.688 122.820 0.030 0.000 2.423 150 A HA 0.069 4.390 4.320 0.001 0.000 0.246 150 A C -0.060 177.563 177.584 0.064 0.000 1.278 150 A CA -0.419 51.683 52.037 0.108 0.000 0.903 150 A CB -0.184 18.918 19.000 0.171 0.000 0.997 150 A HN 0.423 nan 8.150 nan 0.000 0.510 151 E N 0.577 120.801 120.200 0.039 0.000 2.585 151 E HA 0.175 4.526 4.350 0.001 0.000 0.252 151 E C 1.044 177.664 176.600 0.033 0.000 0.981 151 E CA 1.269 57.686 56.400 0.028 0.000 0.943 151 E CB -0.129 29.581 29.700 0.017 0.000 0.923 151 E HN 0.820 nan 8.360 nan 0.000 0.486 152 G N 4.444 113.257 108.800 0.022 0.000 2.238 152 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 152 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 152 G C 0.945 175.901 174.900 0.093 0.000 0.996 152 G CA 0.182 45.283 45.100 0.001 0.000 0.632 152 G HN 0.566 nan 8.290 nan 0.000 0.503 153 I N 2.126 122.772 120.570 0.126 0.000 2.133 153 I HA -0.137 4.034 4.170 0.001 0.000 0.238 153 I C 3.100 179.327 176.117 0.184 0.000 1.074 153 I CA 2.210 63.605 61.300 0.159 0.000 1.342 153 I CB -0.524 37.545 38.000 0.115 0.000 1.053 153 I HN 0.410 nan 8.210 nan 0.000 0.404 154 S N 0.633 116.428 115.700 0.158 0.000 2.400 154 S HA -0.233 4.238 4.470 0.001 0.000 0.232 154 S C 2.158 176.837 174.600 0.131 0.000 1.025 154 S CA 1.566 59.870 58.200 0.172 0.000 0.993 154 S CB -0.955 62.301 63.200 0.092 0.000 0.808 154 S HN 0.585 nan 8.310 nan 0.000 0.478 155 S N 0.655 116.379 115.700 0.040 0.000 2.382 155 S HA -0.123 4.347 4.470 0.001 0.000 0.228 155 S C 1.740 176.305 174.600 -0.058 0.000 1.027 155 S CA 0.903 59.076 58.200 -0.045 0.000 0.991 155 S CB -1.068 62.041 63.200 -0.151 0.000 0.823 155 S HN 0.572 nan 8.310 nan 0.000 0.469 156 Y N 0.569 120.850 120.300 -0.032 0.000 2.181 156 Y HA -0.027 4.524 4.550 0.001 0.000 0.288 156 Y C 2.445 178.316 175.900 -0.049 0.000 1.146 156 Y CA 1.527 59.575 58.100 -0.088 0.000 1.164 156 Y CB -0.855 37.480 38.460 -0.208 0.000 0.982 156 Y HN 0.233 nan 8.280 nan 0.000 0.515 157 Y N 0.258 120.642 120.300 0.139 0.000 2.163 157 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 157 Y C 2.210 178.129 175.900 0.031 0.000 1.136 157 Y CA 1.415 59.548 58.100 0.055 0.000 1.147 157 Y CB -0.782 37.687 38.460 0.015 0.000 0.987 157 Y HN 0.104 nan 8.280 nan 0.000 0.509 158 D N -0.070 120.450 120.400 0.199 0.000 2.123 158 D HA -0.170 4.470 4.640 0.001 0.000 0.196 158 D C 1.943 178.292 176.300 0.082 0.000 0.992 158 D CA 1.678 55.738 54.000 0.101 0.000 0.833 158 D CB -0.274 40.564 40.800 0.063 0.000 0.954 158 D HN 0.480 nan 8.370 nan 0.000 0.455 159 E N -0.202 120.041 120.200 0.071 0.000 2.072 159 E HA -0.111 4.240 4.350 0.001 0.000 0.190 159 E C 2.031 178.684 176.600 0.087 0.000 0.982 159 E CA 0.152 56.589 56.400 0.063 0.000 0.803 159 E CB -0.068 29.647 29.700 0.025 0.000 0.755 159 E HN 0.103 nan 8.360 nan 0.000 0.453 160 L N 1.294 122.578 121.223 0.101 0.000 2.012 160 L HA -0.189 4.152 4.340 0.001 0.000 0.210 160 L C 2.034 178.964 176.870 0.100 0.000 1.073 160 L CA 1.644 56.544 54.840 0.100 0.000 0.748 160 L CB -0.318 41.804 42.059 0.104 0.000 0.891 160 L HN 0.110 nan 8.230 nan 0.000 0.431 161 I N -0.443 120.186 120.570 0.098 0.000 2.179 161 I HA -0.303 3.868 4.170 0.001 0.000 0.242 161 I C 2.573 178.732 176.117 0.070 0.000 1.088 161 I CA 1.764 63.106 61.300 0.070 0.000 1.357 161 I CB -0.398 37.627 38.000 0.042 0.000 1.051 161 I HN 0.460 nan 8.210 nan 0.000 0.409 162 E N 0.983 121.231 120.200 0.080 0.000 2.077 162 E HA -0.287 4.064 4.350 0.001 0.000 0.193 162 E C 2.345 179.055 176.600 0.184 0.000 0.989 162 E CA 1.355 57.812 56.400 0.094 0.000 0.800 162 E CB -0.091 29.683 29.700 0.123 0.000 0.746 162 E HN 0.392 nan 8.360 nan 0.000 0.452 163 M N 0.115 119.833 119.600 0.196 0.000 2.229 163 M HA -0.121 4.360 4.480 0.001 0.000 0.264 163 M C 1.962 178.402 176.300 0.234 0.000 1.063 163 M CA 1.511 56.952 55.300 0.236 0.000 1.114 163 M CB 0.080 32.761 32.600 0.135 0.000 1.387 163 M HN 0.086 nan 8.290 nan 0.000 0.420 164 T N 0.003 114.658 114.554 0.170 0.000 2.788 164 T HA -0.100 4.250 4.350 0.001 0.000 0.268 164 T C 1.819 176.623 174.700 0.172 0.000 1.044 164 T CA 1.762 63.963 62.100 0.170 0.000 1.139 164 T CB -0.165 68.774 68.868 0.118 0.000 0.867 164 T HN 0.432 nan 8.240 nan 0.000 0.454 165 S N 0.310 116.085 115.700 0.125 0.000 2.356 165 S HA -0.081 4.390 4.470 0.001 0.000 0.223 165 S C 1.775 176.401 174.600 0.044 0.000 1.032 165 S CA 1.035 59.270 58.200 0.060 0.000 1.005 165 S CB -0.480 62.672 63.200 -0.080 0.000 0.867 165 S HN 0.490 nan 8.310 nan 0.000 0.449 166 Y N 0.055 120.424 120.300 0.115 0.000 2.128 166 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 166 Y C 2.180 178.160 175.900 0.133 0.000 1.154 166 Y CA 1.185 59.340 58.100 0.093 0.000 1.149 166 Y CB -0.721 37.796 38.460 0.094 0.000 0.976 166 Y HN 0.390 nan 8.280 nan 0.000 0.505 167 W N 0.417 121.806 121.300 0.149 0.000 2.335 167 W HA -0.231 4.429 4.660 0.001 0.000 0.311 167 W C 2.354 178.930 176.519 0.095 0.000 1.213 167 W CA 2.453 59.845 57.345 0.078 0.000 1.274 167 W CB -0.926 28.540 29.460 0.009 0.000 1.148 167 W HN 0.227 nan 8.180 nan 0.000 0.498 168 H N -1.381 117.723 119.070 0.056 0.000 2.423 168 H HA -0.131 4.426 4.556 0.001 0.000 0.297 168 H C 1.968 177.227 175.328 -0.115 0.000 1.075 168 H CA 1.341 57.309 56.048 -0.133 0.000 1.342 168 H CB -0.004 29.772 29.762 0.023 0.000 1.395 168 H HN 0.064 nan 8.280 nan 0.000 0.530 169 L N -0.373 120.889 121.223 0.065 0.000 2.127 169 L HA -0.041 4.299 4.340 0.001 0.000 0.203 169 L C 1.774 178.613 176.870 -0.051 0.000 1.080 169 L CA 1.433 56.272 54.840 -0.003 0.000 0.768 169 L CB -0.122 41.923 42.059 -0.023 0.000 0.924 169 L HN 0.277 nan 8.230 nan 0.000 0.444 170 L N -2.368 118.810 121.223 -0.075 0.000 2.642 170 L HA 0.450 4.790 4.340 0.001 0.000 0.233 170 L C 1.023 177.831 176.870 -0.103 0.000 1.077 170 L CA 0.286 54.998 54.840 -0.213 0.000 0.879 170 L CB -0.127 41.598 42.059 -0.557 0.000 1.151 170 L HN 0.339 nan 8.230 nan 0.000 0.495 171 G N 1.166 109.943 108.800 -0.038 0.000 2.782 171 G HA2 -0.221 3.740 3.960 0.001 0.000 0.228 171 G HA3 -0.221 3.740 3.960 0.001 0.000 0.228 171 G C -0.417 174.661 174.900 0.297 0.000 1.372 171 G CA -0.661 44.450 45.100 0.018 0.000 0.862 171 G HN 0.194 nan 8.290 nan 0.000 0.547 172 E N 0.324 120.711 120.200 0.310 0.000 2.392 172 E HA 0.462 4.812 4.350 0.001 0.000 0.264 172 E C 0.842 177.573 176.600 0.218 0.000 1.024 172 E CA 1.196 57.777 56.400 0.302 0.000 0.903 172 E CB 0.800 30.635 29.700 0.226 0.000 0.963 172 E HN 1.739 nan 8.360 nan 0.000 0.432 173 G N 1.303 110.149 108.800 0.076 0.000 2.362 173 G HA2 -0.049 3.911 3.960 0.001 0.000 0.288 173 G HA3 -0.049 3.911 3.960 0.001 0.000 0.288 173 G C -1.098 173.534 174.900 -0.447 0.000 1.305 173 G CA -0.922 44.046 45.100 -0.220 0.000 0.910 173 G HN 0.379 nan 8.290 nan 0.000 0.518 174 T N 1.976 116.235 114.554 -0.492 0.000 2.770 174 T HA 0.668 5.019 4.350 0.001 0.000 0.297 174 T C -0.423 174.012 174.700 -0.442 0.000 0.997 174 T CA -0.343 61.542 62.100 -0.358 0.000 0.949 174 T CB 0.385 69.152 68.868 -0.169 0.000 0.941 174 T HN 0.509 nan 8.240 nan 0.000 0.457 175 H N 1.382 120.451 119.070 -0.001 0.000 2.737 175 H HA 0.659 5.216 4.556 0.001 0.000 0.358 175 H C 0.278 175.607 175.328 0.001 0.000 1.187 175 H CA -0.724 55.330 56.048 0.010 0.000 1.221 175 H CB 1.857 31.634 29.762 0.026 0.000 1.799 175 H HN 0.612 nan 8.280 nan 0.000 0.568 176 T N -1.317 113.327 114.554 0.149 0.000 2.841 176 T HA 0.586 4.937 4.350 0.001 0.000 0.283 176 T C -0.589 174.164 174.700 0.089 0.000 1.000 176 T CA -0.813 61.338 62.100 0.086 0.000 0.977 176 T CB 1.139 70.040 68.868 0.055 0.000 0.979 176 T HN 0.244 nan 8.240 nan 0.000 0.446 177 V N 3.366 123.323 119.914 0.072 0.000 2.482 177 V HA 0.407 4.528 4.120 0.001 0.000 0.295 177 V C -0.242 175.885 176.094 0.055 0.000 1.026 177 V CA -1.203 61.142 62.300 0.075 0.000 0.856 177 V CB 1.148 33.037 31.823 0.110 0.000 1.001 177 V HN 1.065 nan 8.190 nan 0.000 0.424 178 N N 4.093 122.820 118.700 0.046 0.000 2.699 178 N HA -0.233 4.507 4.740 0.001 0.000 0.256 178 N C 1.237 176.764 175.510 0.029 0.000 0.993 178 N CA 1.552 54.623 53.050 0.035 0.000 0.759 178 N CB -0.862 37.646 38.487 0.035 0.000 0.906 178 N HN 1.590 nan 8.380 nan 0.000 0.541 179 G N -1.248 107.568 108.800 0.027 0.000 2.176 179 G HA2 -0.358 3.602 3.960 0.001 0.000 0.253 179 G HA3 -0.358 3.602 3.960 0.001 0.000 0.253 179 G C -0.016 174.895 174.900 0.018 0.000 0.979 179 G CA 0.939 46.051 45.100 0.020 0.000 0.641 179 G HN 0.853 nan 8.290 nan 0.000 0.530 180 K N 0.161 120.573 120.400 0.021 0.000 2.267 180 K HA 0.718 5.039 4.320 0.001 0.000 0.246 180 K C -0.566 176.041 176.600 0.012 0.000 0.954 180 K CA -0.636 55.658 56.287 0.013 0.000 0.824 180 K CB 1.718 34.224 32.500 0.010 0.000 1.167 180 K HN -0.020 nan 8.250 nan 0.000 0.431 181 T N 1.580 116.134 114.554 -0.000 0.000 2.869 181 T HA 0.247 4.597 4.350 0.001 0.000 0.295 181 T C -0.531 174.154 174.700 -0.025 0.000 0.987 181 T CA -0.472 61.625 62.100 -0.006 0.000 1.109 181 T CB 0.791 69.650 68.868 -0.016 0.000 0.932 181 T HN 0.375 nan 8.240 nan 0.000 0.518 182 V N 3.964 123.867 119.914 -0.018 0.000 2.447 182 V HA 0.331 4.451 4.120 0.001 0.000 0.292 182 V C 0.174 176.256 176.094 -0.021 0.000 1.021 182 V CA -0.854 61.399 62.300 -0.078 0.000 0.850 182 V CB 1.876 33.598 31.823 -0.169 0.000 1.005 182 V HN 0.956 nan 8.190 nan 0.000 0.426 183 T N 4.657 119.180 114.554 -0.053 0.000 2.767 183 T HA 0.539 4.889 4.350 0.001 0.000 0.288 183 T C -0.188 174.519 174.700 0.011 0.000 0.963 183 T CA -0.281 61.804 62.100 -0.025 0.000 1.019 183 T CB 1.460 70.302 68.868 -0.042 0.000 0.923 183 T HN 0.342 nan 8.240 nan 0.000 0.468 184 V N 3.439 123.414 119.914 0.101 0.000 2.357 184 V HA 0.606 4.726 4.120 0.001 0.000 0.284 184 V C 0.059 176.222 176.094 0.115 0.000 1.018 184 V CA -0.681 61.712 62.300 0.154 0.000 0.841 184 V CB 1.555 33.570 31.823 0.319 0.000 0.991 184 V HN 0.904 nan 8.190 nan 0.000 0.437 185 S N 4.765 120.491 115.700 0.045 0.000 2.519 185 S HA 0.487 4.957 4.470 0.001 0.000 0.309 185 S C 0.730 175.268 174.600 -0.104 0.000 1.100 185 S CA -0.647 57.548 58.200 -0.009 0.000 1.059 185 S CB 1.551 64.728 63.200 -0.038 0.000 1.008 185 S HN 0.696 nan 8.310 nan 0.000 0.478 186 L N 4.438 125.578 121.223 -0.139 0.000 2.046 186 L HA -0.060 4.281 4.340 0.001 0.000 0.208 186 L C 2.745 179.375 176.870 -0.400 0.000 1.077 186 L CA 1.428 56.037 54.840 -0.385 0.000 0.747 186 L CB -0.288 41.605 42.059 -0.276 0.000 0.896 186 L HN 0.841 nan 8.230 nan 0.000 0.432 187 R N -0.202 120.158 120.500 -0.233 0.000 2.091 187 R HA -0.260 4.080 4.340 0.001 0.000 0.238 187 R C 2.112 178.303 176.300 -0.181 0.000 1.136 187 R CA 1.891 57.873 56.100 -0.196 0.000 0.959 187 R CB -0.044 30.185 30.300 -0.119 0.000 0.856 187 R HN 0.237 nan 8.270 nan 0.000 0.437 188 E N 0.294 120.406 120.200 -0.148 0.000 2.072 188 E HA -0.159 4.192 4.350 0.001 0.000 0.191 188 E C 1.734 178.259 176.600 -0.126 0.000 0.985 188 E CA 0.833 57.169 56.400 -0.105 0.000 0.801 188 E CB -0.198 29.460 29.700 -0.069 0.000 0.750 188 E HN 0.252 nan 8.360 nan 0.000 0.452 189 L N 0.928 122.025 121.223 -0.210 0.000 2.046 189 L HA -0.126 4.214 4.340 0.001 0.000 0.208 189 L C 1.765 178.488 176.870 -0.244 0.000 1.077 189 L CA 1.855 56.555 54.840 -0.233 0.000 0.747 189 L CB -0.315 41.501 42.059 -0.404 0.000 0.896 189 L HN -0.012 nan 8.230 nan 0.000 0.432 190 K N -0.373 119.761 120.400 -0.442 0.000 2.032 190 K HA -0.260 4.061 4.320 0.001 0.000 0.209 190 K C 2.184 178.748 176.600 -0.060 0.000 1.048 190 K CA 1.866 57.971 56.287 -0.303 0.000 0.927 190 K CB -0.246 32.033 32.500 -0.369 0.000 0.712 190 K HN 0.310 nan 8.250 nan 0.000 0.441 191 K N 1.375 121.732 120.400 -0.072 0.000 2.009 191 K HA -0.192 4.129 4.320 0.001 0.000 0.210 191 K C 1.997 178.634 176.600 0.061 0.000 1.049 191 K CA 1.491 57.782 56.287 0.006 0.000 0.929 191 K CB 0.116 32.606 32.500 -0.018 0.000 0.714 191 K HN -0.095 nan 8.250 nan 0.000 0.440 192 K N 0.763 121.181 120.400 0.031 0.000 2.063 192 K HA -0.182 4.139 4.320 0.001 0.000 0.208 192 K C 2.184 178.811 176.600 0.044 0.000 1.048 192 K CA 1.129 57.450 56.287 0.057 0.000 0.928 192 K CB -0.542 31.987 32.500 0.048 0.000 0.713 192 K HN 0.203 nan 8.250 nan 0.000 0.442 193 L N 0.383 121.632 121.223 0.042 0.000 2.012 193 L HA -0.212 4.128 4.340 0.001 0.000 0.210 193 L C 2.343 179.177 176.870 -0.061 0.000 1.073 193 L CA 1.647 56.470 54.840 -0.028 0.000 0.748 193 L CB -0.789 41.257 42.059 -0.023 0.000 0.891 193 L HN 0.163 nan 8.230 nan 0.000 0.431 194 Y N -0.581 119.669 120.300 -0.083 0.000 2.128 194 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 194 Y C 2.335 178.184 175.900 -0.086 0.000 1.154 194 Y CA 2.085 60.145 58.100 -0.068 0.000 1.149 194 Y CB -0.107 38.334 38.460 -0.032 0.000 0.976 194 Y HN 0.165 nan 8.280 nan 0.000 0.505 195 L N -1.345 119.871 121.223 -0.010 0.000 2.093 195 L HA -0.243 4.098 4.340 0.001 0.000 0.208 195 L C 2.789 179.431 176.870 -0.381 0.000 1.085 195 L CA 1.108 55.859 54.840 -0.149 0.000 0.755 195 L CB -0.763 41.298 42.059 0.004 0.000 0.904 195 L HN 0.464 nan 8.230 nan 0.000 0.435 196 C N 0.469 119.600 119.300 -0.282 0.000 2.413 196 C HA -0.178 4.283 4.460 0.001 0.000 0.276 196 C C 2.748 177.512 174.990 -0.377 0.000 1.236 196 C CA 0.767 59.560 59.018 -0.375 0.000 1.735 196 C CB -0.759 26.857 27.740 -0.208 0.000 2.031 196 C HN 0.418 nan 8.230 nan 0.000 0.474 197 L N 0.027 121.083 121.223 -0.280 0.000 2.093 197 L HA -0.137 4.203 4.340 0.001 0.000 0.208 197 L C 2.870 179.596 176.870 -0.239 0.000 1.085 197 L CA 1.222 55.947 54.840 -0.192 0.000 0.755 197 L CB -0.652 41.307 42.059 -0.166 0.000 0.904 197 L HN 0.344 nan 8.230 nan 0.000 0.435 198 M N -0.442 118.931 119.600 -0.377 0.000 2.108 198 M HA -0.191 4.290 4.480 0.001 0.000 0.261 198 M C 2.515 178.562 176.300 -0.422 0.000 1.066 198 M CA 1.741 56.829 55.300 -0.353 0.000 1.107 198 M CB -0.982 31.396 32.600 -0.369 0.000 1.356 198 M HN 0.196 nan 8.290 nan 0.000 0.406 199 S N 0.079 115.465 115.700 -0.524 0.000 2.383 199 S HA -0.073 4.398 4.470 0.001 0.000 0.227 199 S C 2.070 176.480 174.600 -0.316 0.000 1.026 199 S CA 1.083 58.953 58.200 -0.550 0.000 0.981 199 S CB -0.383 62.309 63.200 -0.846 0.000 0.818 199 S HN 0.291 nan 8.310 nan 0.000 0.472 200 V N 3.115 122.890 119.914 -0.230 0.000 2.427 200 V HA -0.158 3.962 4.120 0.001 0.000 0.248 200 V C 2.411 178.558 176.094 0.087 0.000 1.051 200 V CA 1.468 63.762 62.300 -0.010 0.000 1.048 200 V CB -0.776 31.121 31.823 0.123 0.000 0.666 200 V HN 0.574 nan 8.190 nan 0.000 0.456 201 N N 0.742 119.460 118.700 0.029 0.000 2.069 201 N HA -0.203 4.537 4.740 0.001 0.000 0.191 201 N C 1.875 177.446 175.510 0.101 0.000 1.031 201 N CA 1.820 54.922 53.050 0.087 0.000 0.852 201 N CB -0.009 38.530 38.487 0.086 0.000 1.018 201 N HN 0.461 nan 8.380 nan 0.000 0.423 202 A N 1.668 124.471 122.820 -0.028 0.000 1.969 202 A HA -0.078 4.242 4.320 0.001 0.000 0.218 202 A C 2.360 179.981 177.584 0.061 0.000 1.169 202 A CA 0.708 52.740 52.037 -0.008 0.000 0.635 202 A CB -0.677 18.115 19.000 -0.347 0.000 0.810 202 A HN 0.433 nan 8.150 nan 0.000 0.445 203 L N -0.501 120.753 121.223 0.052 0.000 1.994 203 L HA -0.197 4.144 4.340 0.001 0.000 0.208 203 L C 2.477 179.491 176.870 0.240 0.000 1.071 203 L CA 2.142 57.054 54.840 0.121 0.000 0.745 203 L CB -0.308 41.821 42.059 0.116 0.000 0.892 203 L HN 0.490 nan 8.230 nan 0.000 0.431 204 E N -0.469 119.904 120.200 0.287 0.000 2.122 204 E HA -0.090 4.261 4.350 0.001 0.000 0.190 204 E C 2.034 178.889 176.600 0.425 0.000 0.977 204 E CA 0.862 57.494 56.400 0.385 0.000 0.820 204 E CB -0.069 29.876 29.700 0.407 0.000 0.770 204 E HN 0.624 nan 8.360 nan 0.000 0.462 205 A N 0.829 123.816 122.820 0.278 0.000 2.072 205 A HA 0.028 4.349 4.320 0.001 0.000 0.216 205 A C 2.047 179.686 177.584 0.092 0.000 1.156 205 A CA 0.726 52.841 52.037 0.130 0.000 0.701 205 A CB -0.081 18.952 19.000 0.055 0.000 0.816 205 A HN 0.324 nan 8.150 nan 0.000 0.458 206 I N -3.622 117.062 120.570 0.190 0.000 4.046 206 I HA 0.222 4.393 4.170 0.001 0.000 0.285 206 I C 1.920 178.146 176.117 0.182 0.000 1.183 206 I CA 0.161 61.558 61.300 0.161 0.000 1.337 206 I CB -0.064 38.006 38.000 0.117 0.000 1.478 206 I HN 0.001 nan 8.210 nan 0.000 0.452 207 R N 0.138 120.732 120.500 0.157 0.000 2.073 207 R HA -0.099 4.242 4.340 0.001 0.000 0.234 207 R C 2.186 178.495 176.300 0.014 0.000 1.134 207 R CA 2.180 58.347 56.100 0.112 0.000 0.952 207 R CB -0.716 29.645 30.300 0.101 0.000 0.850 207 R HN 0.328 nan 8.270 nan 0.000 0.433 208 F N -0.008 119.907 119.950 -0.060 0.000 2.186 208 F HA -0.145 4.382 4.527 0.001 0.000 0.299 208 F C 1.911 177.255 175.800 -0.759 0.000 1.090 208 F CA 1.139 58.927 58.000 -0.354 0.000 1.307 208 F CB -0.244 38.587 39.000 -0.281 0.000 1.019 208 F HN -0.047 nan 8.300 nan 0.000 0.489 209 Y N -0.764 119.405 120.300 -0.218 0.000 2.181 209 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 209 Y C 2.503 178.480 175.900 0.129 0.000 1.146 209 Y CA 1.617 59.678 58.100 -0.065 0.000 1.164 209 Y CB -1.062 37.518 38.460 0.200 0.000 0.982 209 Y HN -0.205 nan 8.280 nan 0.000 0.515 210 V N -0.255 119.808 119.914 0.248 0.000 2.392 210 V HA -0.318 3.802 4.120 0.001 0.000 0.249 210 V C 2.420 178.612 176.094 0.164 0.000 1.059 210 V CA 2.081 64.562 62.300 0.302 0.000 1.051 210 V CB -1.100 30.850 31.823 0.211 0.000 0.658 210 V HN 0.597 nan 8.190 nan 0.000 0.455 211 S N -0.023 115.641 115.700 -0.060 0.000 2.402 211 S HA -0.176 4.294 4.470 0.001 0.000 0.229 211 S C 1.895 176.476 174.600 -0.031 0.000 1.021 211 S CA 1.267 59.394 58.200 -0.121 0.000 0.974 211 S CB -0.643 62.318 63.200 -0.398 0.000 0.800 211 S HN 0.431 nan 8.310 nan 0.000 0.484 212 F N 2.812 122.766 119.950 0.007 0.000 2.161 212 F HA 0.127 4.654 4.527 0.001 0.000 0.300 212 F C 2.899 178.658 175.800 -0.068 0.000 1.089 212 F CA -0.091 57.817 58.000 -0.154 0.000 1.282 212 F CB -1.487 37.542 39.000 0.048 0.000 1.010 212 F HN 0.346 nan 8.300 nan 0.000 0.485 213 A N -0.615 122.373 122.820 0.279 0.000 1.883 213 A HA -0.226 4.094 4.320 0.001 0.000 0.217 213 A C 2.433 180.187 177.584 0.283 0.000 1.186 213 A CA 1.967 54.129 52.037 0.208 0.000 0.624 213 A CB -1.495 17.506 19.000 0.001 0.000 0.822 213 A HN 0.467 nan 8.150 nan 0.000 0.444 214 C N -0.711 118.721 119.300 0.220 0.000 2.432 214 C HA -0.066 4.395 4.460 0.001 0.000 0.277 214 C C 3.293 178.448 174.990 0.275 0.000 1.249 214 C CA 1.323 60.488 59.018 0.246 0.000 1.725 214 C CB -1.276 26.602 27.740 0.229 0.000 2.028 214 C HN 0.644 nan 8.230 nan 0.000 0.477 215 S N 0.940 116.695 115.700 0.092 0.000 2.359 215 S HA -0.131 4.340 4.470 0.001 0.000 0.224 215 S C 1.353 175.953 174.600 0.001 0.000 1.035 215 S CA 1.612 59.815 58.200 0.005 0.000 1.018 215 S CB -0.443 62.558 63.200 -0.331 0.000 0.876 215 S HN 0.552 nan 8.310 nan 0.000 0.448 216 F N 1.568 121.535 119.950 0.028 0.000 2.615 216 F HA 0.333 4.861 4.527 0.001 0.000 0.297 216 F C 2.358 178.034 175.800 -0.206 0.000 1.124 216 F CA -0.387 57.421 58.000 -0.320 0.000 1.451 216 F CB -1.105 37.653 39.000 -0.402 0.000 1.103 216 F HN 0.155 nan 8.300 nan 0.000 0.569 217 A N -0.080 122.818 122.820 0.131 0.000 1.933 217 A HA -0.165 4.155 4.320 0.001 0.000 0.218 217 A C 2.007 179.417 177.584 -0.289 0.000 1.175 217 A CA 1.450 53.353 52.037 -0.223 0.000 0.628 217 A CB -1.226 17.700 19.000 -0.124 0.000 0.814 217 A HN 0.300 nan 8.150 nan 0.000 0.444 218 F N 0.118 120.035 119.950 -0.055 0.000 2.146 218 F HA -0.035 4.492 4.527 0.001 0.000 0.298 218 F C 2.811 178.550 175.800 -0.103 0.000 1.096 218 F CA 0.960 58.923 58.000 -0.062 0.000 1.275 218 F CB -0.595 38.399 39.000 -0.011 0.000 1.008 218 F HN 0.245 nan 8.300 nan 0.000 0.480 219 A N -0.014 122.821 122.820 0.025 0.000 1.917 219 A HA -0.205 4.115 4.320 0.001 0.000 0.219 219 A C 2.146 179.743 177.584 0.023 0.000 1.182 219 A CA 1.735 53.706 52.037 -0.111 0.000 0.633 219 A CB -0.639 17.973 19.000 -0.647 0.000 0.819 219 A HN 0.300 nan 8.150 nan 0.000 0.448 220 E N -0.174 120.000 120.200 -0.044 0.000 2.267 220 E HA -0.153 4.197 4.350 0.001 0.000 0.197 220 E C 1.525 178.102 176.600 -0.040 0.000 0.998 220 E CA 0.825 57.222 56.400 -0.004 0.000 0.830 220 E CB -0.183 29.326 29.700 -0.319 0.000 0.751 220 E HN 0.647 nan 8.360 nan 0.000 0.491 221 R N 0.460 120.928 120.500 -0.054 0.000 2.427 221 R HA 0.105 4.445 4.340 0.001 0.000 0.262 221 R C -0.143 176.165 176.300 0.013 0.000 0.943 221 R CA -0.047 56.031 56.100 -0.037 0.000 1.081 221 R CB 0.190 30.451 30.300 -0.065 0.000 1.166 221 R HN 0.117 nan 8.270 nan 0.000 0.534 222 E N 0.925 121.155 120.200 0.049 0.000 2.476 222 E HA -0.205 4.146 4.350 0.001 0.000 0.251 222 E C -0.765 175.862 176.600 0.045 0.000 1.130 222 E CA 0.470 56.907 56.400 0.063 0.000 0.736 222 E CB -1.548 28.181 29.700 0.049 0.000 1.298 222 E HN 0.362 nan 8.360 nan 0.000 0.400 223 L N -0.121 121.135 121.223 0.056 0.000 2.333 223 L HA 0.467 4.808 4.340 0.001 0.000 0.269 223 L C 0.754 177.631 176.870 0.011 0.000 1.010 223 L CA -1.391 53.472 54.840 0.039 0.000 0.818 223 L CB 1.091 43.207 42.059 0.095 0.000 1.306 223 L HN 0.027 nan 8.230 nan 0.000 0.430 224 M N 0.781 120.322 119.600 -0.098 0.000 2.212 224 M HA -0.200 4.280 4.480 0.001 0.000 0.193 224 M C 0.718 176.991 176.300 -0.044 0.000 0.493 224 M CA 0.711 55.903 55.300 -0.180 0.000 0.427 224 M CB -1.915 30.427 32.600 -0.430 0.000 1.120 224 M HN 0.749 nan 8.290 nan 0.000 0.929 225 E N -0.516 119.680 120.200 -0.007 0.000 2.230 225 E HA 0.050 4.401 4.350 0.001 0.000 0.192 225 E C 1.994 178.627 176.600 0.055 0.000 0.987 225 E CA 0.890 57.318 56.400 0.047 0.000 0.841 225 E CB 0.188 29.929 29.700 0.067 0.000 0.783 225 E HN 0.806 nan 8.360 nan 0.000 0.481 226 G N 1.975 110.790 108.800 0.026 0.000 2.404 226 G HA2 -0.305 3.655 3.960 0.001 0.000 0.215 226 G HA3 -0.305 3.655 3.960 0.001 0.000 0.215 226 G C 1.423 176.358 174.900 0.059 0.000 1.174 226 G CA 0.657 45.781 45.100 0.039 0.000 0.780 226 G HN 0.199 nan 8.290 nan 0.000 0.537 227 N N 1.328 120.059 118.700 0.051 0.000 2.069 227 N HA -0.167 4.573 4.740 0.001 0.000 0.191 227 N C 2.525 178.085 175.510 0.083 0.000 1.031 227 N CA 1.560 54.670 53.050 0.099 0.000 0.852 227 N CB -0.230 38.366 38.487 0.181 0.000 1.018 227 N HN 0.230 nan 8.380 nan 0.000 0.423 228 A N 1.195 124.061 122.820 0.077 0.000 1.908 228 A HA -0.178 4.143 4.320 0.001 0.000 0.218 228 A C 2.225 179.925 177.584 0.193 0.000 1.181 228 A CA 1.577 53.683 52.037 0.115 0.000 0.627 228 A CB -0.492 18.529 19.000 0.036 0.000 0.818 228 A HN 0.392 nan 8.150 nan 0.000 0.445 229 K N -0.600 119.874 120.400 0.125 0.000 2.057 229 K HA -0.045 4.276 4.320 0.001 0.000 0.207 229 K C 1.800 178.355 176.600 -0.074 0.000 1.049 229 K CA 1.558 57.880 56.287 0.059 0.000 0.931 229 K CB -0.333 32.190 32.500 0.038 0.000 0.714 229 K HN 0.553 nan 8.250 nan 0.000 0.440 230 I N 0.964 121.502 120.570 -0.054 0.000 2.202 230 I HA -0.260 3.910 4.170 0.001 0.000 0.242 230 I C 1.970 177.975 176.117 -0.187 0.000 1.091 230 I CA 0.826 62.033 61.300 -0.154 0.000 1.368 230 I CB -0.206 37.831 38.000 0.063 0.000 1.058 230 I HN 0.124 nan 8.210 nan 0.000 0.410 231 I N 0.544 121.087 120.570 -0.044 0.000 2.361 231 I HA -0.252 3.918 4.170 0.001 0.000 0.251 231 I C 2.587 178.662 176.117 -0.071 0.000 1.133 231 I CA 1.361 62.618 61.300 -0.071 0.000 1.413 231 I CB -1.344 36.530 38.000 -0.210 0.000 1.073 231 I HN 0.305 nan 8.210 nan 0.000 0.424 232 R N 1.116 121.679 120.500 0.105 0.000 2.083 232 R HA -0.156 4.185 4.340 0.001 0.000 0.237 232 R C 2.412 178.545 176.300 -0.277 0.000 1.137 232 R CA 1.365 57.481 56.100 0.027 0.000 0.951 232 R CB -0.155 30.177 30.300 0.052 0.000 0.851 232 R HN 0.287 nan 8.270 nan 0.000 0.434 233 L N 0.233 121.161 121.223 -0.491 0.000 2.093 233 L HA -0.168 4.173 4.340 0.001 0.000 0.208 233 L C 2.428 178.960 176.870 -0.565 0.000 1.085 233 L CA 1.083 55.429 54.840 -0.823 0.000 0.755 233 L CB -0.323 40.699 42.059 -1.729 0.000 0.904 233 L HN 0.261 nan 8.230 nan 0.000 0.435 234 I N -0.001 120.295 120.570 -0.456 0.000 2.179 234 I HA -0.301 3.869 4.170 0.001 0.000 0.242 234 I C 2.781 178.731 176.117 -0.278 0.000 1.088 234 I CA 1.262 62.334 61.300 -0.380 0.000 1.357 234 I CB -0.402 37.353 38.000 -0.408 0.000 1.051 234 I HN 0.212 nan 8.210 nan 0.000 0.409 235 A N 0.440 123.008 122.820 -0.419 0.000 1.972 235 A HA -0.238 4.082 4.320 0.001 0.000 0.219 235 A C 2.414 179.888 177.584 -0.182 0.000 1.169 235 A CA 1.567 53.300 52.037 -0.507 0.000 0.635 235 A CB -0.621 17.835 19.000 -0.907 0.000 0.810 235 A HN 0.355 nan 8.150 nan 0.000 0.446 236 R N -0.442 119.932 120.500 -0.210 0.000 2.092 236 R HA -0.139 4.201 4.340 0.001 0.000 0.231 236 R C 1.166 177.454 176.300 -0.019 0.000 1.119 236 R CA 1.643 57.630 56.100 -0.187 0.000 0.970 236 R CB -0.217 29.813 30.300 -0.450 0.000 0.864 236 R HN 0.440 nan 8.270 nan 0.000 0.440 237 D N 0.159 120.581 120.400 0.037 0.000 2.123 237 D HA -0.147 4.494 4.640 0.001 0.000 0.200 237 D C 1.687 177.840 176.300 -0.246 0.000 0.976 237 D CA 1.035 55.095 54.000 0.101 0.000 0.831 237 D CB -0.126 40.874 40.800 0.333 0.000 0.974 237 D HN 0.202 nan 8.370 nan 0.000 0.469 238 E N 0.875 121.007 120.200 -0.113 0.000 2.118 238 E HA -0.110 4.241 4.350 0.001 0.000 0.195 238 E C 1.905 178.617 176.600 0.186 0.000 0.992 238 E CA 1.163 57.570 56.400 0.011 0.000 0.804 238 E CB -0.251 29.603 29.700 0.257 0.000 0.741 238 E HN 0.187 nan 8.360 nan 0.000 0.458 239 A N 0.305 123.260 122.820 0.225 0.000 1.908 239 A HA -0.183 4.138 4.320 0.001 0.000 0.218 239 A C 2.216 179.911 177.584 0.185 0.000 1.181 239 A CA 1.512 53.697 52.037 0.248 0.000 0.627 239 A CB -0.719 18.416 19.000 0.224 0.000 0.818 239 A HN 0.318 nan 8.150 nan 0.000 0.445 240 L N -1.518 119.816 121.223 0.184 0.000 2.017 240 L HA -0.213 4.127 4.340 0.001 0.000 0.208 240 L C 2.576 179.615 176.870 0.282 0.000 1.073 240 L CA 1.818 56.779 54.840 0.202 0.000 0.745 240 L CB -1.103 41.152 42.059 0.325 0.000 0.894 240 L HN 0.557 nan 8.230 nan 0.000 0.432 241 H N 0.294 119.493 119.070 0.216 0.000 2.319 241 H HA -0.186 4.371 4.556 0.001 0.000 0.299 241 H C 2.271 177.575 175.328 -0.040 0.000 1.092 241 H CA 1.454 57.485 56.048 -0.029 0.000 1.302 241 H CB -0.149 29.589 29.762 -0.039 0.000 1.373 241 H HN 0.317 nan 8.280 nan 0.000 0.497 242 L N -0.785 120.566 121.223 0.213 0.000 2.217 242 L HA 0.013 4.353 4.340 0.001 0.000 0.211 242 L C 2.093 179.029 176.870 0.110 0.000 1.107 242 L CA 1.421 56.353 54.840 0.153 0.000 0.783 242 L CB -0.823 41.334 42.059 0.163 0.000 0.919 242 L HN -0.033 nan 8.230 nan 0.000 0.442 243 T N 0.665 115.286 114.554 0.111 0.000 2.746 243 T HA -0.078 4.272 4.350 0.001 0.000 0.267 243 T C 1.875 176.652 174.700 0.127 0.000 1.039 243 T CA 1.591 63.757 62.100 0.110 0.000 1.142 243 T CB -0.900 67.998 68.868 0.050 0.000 0.866 243 T HN 0.645 nan 8.240 nan 0.000 0.444 244 G N 1.660 110.495 108.800 0.059 0.000 2.433 244 G HA2 -0.258 3.702 3.960 0.001 0.000 0.216 244 G HA3 -0.258 3.702 3.960 0.001 0.000 0.216 244 G C 1.878 176.922 174.900 0.239 0.000 1.186 244 G CA 1.770 46.953 45.100 0.138 0.000 0.779 244 G HN 0.607 nan 8.290 nan 0.000 0.543 245 T N -1.095 113.532 114.554 0.121 0.000 2.788 245 T HA -0.115 4.236 4.350 0.001 0.000 0.268 245 T C 2.233 177.009 174.700 0.128 0.000 1.044 245 T CA 1.635 63.819 62.100 0.140 0.000 1.139 245 T CB -0.394 68.540 68.868 0.110 0.000 0.867 245 T HN 0.407 nan 8.240 nan 0.000 0.454 246 Q N 0.214 120.072 119.800 0.097 0.000 2.077 246 Q HA -0.185 4.155 4.340 0.001 0.000 0.206 246 Q C 2.498 178.487 176.000 -0.019 0.000 0.989 246 Q CA 1.903 57.720 55.803 0.022 0.000 0.853 246 Q CB -0.346 28.377 28.738 -0.025 0.000 0.907 246 Q HN 0.737 nan 8.270 nan 0.000 0.418 247 H N -0.132 118.933 119.070 -0.008 0.000 2.353 247 H HA -0.079 4.477 4.556 0.001 0.000 0.300 247 H C 2.214 177.571 175.328 0.049 0.000 1.090 247 H CA 1.393 57.410 56.048 -0.052 0.000 1.327 247 H CB -0.076 29.550 29.762 -0.227 0.000 1.383 247 H HN 0.307 nan 8.280 nan 0.000 0.508 248 M N 0.287 120.081 119.600 0.323 0.000 2.080 248 M HA -0.183 4.298 4.480 0.001 0.000 0.260 248 M C 2.511 178.947 176.300 0.226 0.000 1.068 248 M CA 1.489 56.993 55.300 0.341 0.000 1.109 248 M CB -0.295 32.539 32.600 0.391 0.000 1.342 248 M HN 0.140 nan 8.290 nan 0.000 0.405 249 L N -0.182 121.129 121.223 0.147 0.000 2.056 249 L HA -0.203 4.138 4.340 0.001 0.000 0.207 249 L C 2.243 179.204 176.870 0.152 0.000 1.078 249 L CA 0.888 55.795 54.840 0.113 0.000 0.749 249 L CB -0.745 41.313 42.059 -0.003 0.000 0.901 249 L HN 0.336 nan 8.230 nan 0.000 0.433 250 N N 0.099 118.837 118.700 0.063 0.000 2.142 250 N HA -0.112 4.628 4.740 0.001 0.000 0.186 250 N C 1.954 177.484 175.510 0.034 0.000 1.023 250 N CA 1.149 54.213 53.050 0.023 0.000 0.852 250 N CB -0.271 38.169 38.487 -0.077 0.000 0.998 250 N HN 0.267 nan 8.380 nan 0.000 0.424 251 L N 0.596 121.829 121.223 0.018 0.000 2.131 251 L HA -0.090 4.251 4.340 0.001 0.000 0.210 251 L C 2.140 179.064 176.870 0.091 0.000 1.092 251 L CA 0.719 55.558 54.840 -0.001 0.000 0.759 251 L CB -0.312 41.643 42.059 -0.175 0.000 0.903 251 L HN 0.130 nan 8.230 nan 0.000 0.435 252 L N -0.276 121.047 121.223 0.167 0.000 2.109 252 L HA -0.141 4.200 4.340 0.001 0.000 0.207 252 L C 2.791 179.746 176.870 0.142 0.000 1.086 252 L CA 1.106 56.076 54.840 0.216 0.000 0.760 252 L CB -0.420 41.855 42.059 0.361 0.000 0.910 252 L HN 0.369 nan 8.230 nan 0.000 0.437 253 R N -0.260 120.328 120.500 0.148 0.000 2.210 253 R HA -0.025 4.316 4.340 0.001 0.000 0.203 253 R C 2.239 178.562 176.300 0.037 0.000 1.010 253 R CA 1.071 57.209 56.100 0.062 0.000 1.008 253 R CB -0.453 29.910 30.300 0.105 0.000 0.923 253 R HN 0.274 nan 8.270 nan 0.000 0.469 254 S N -0.009 115.721 115.700 0.050 0.000 2.423 254 S HA 0.068 4.539 4.470 0.001 0.000 0.231 254 S C 1.683 176.306 174.600 0.039 0.000 1.014 254 S CA 0.805 59.027 58.200 0.037 0.000 0.965 254 S CB -0.183 63.039 63.200 0.037 0.000 0.785 254 S HN 0.676 nan 8.310 nan 0.000 0.495 255 G N 0.418 109.250 108.800 0.052 0.000 2.176 255 G HA2 -0.178 3.782 3.960 0.001 0.000 0.232 255 G HA3 -0.178 3.782 3.960 0.001 0.000 0.232 255 G C 0.955 175.901 174.900 0.076 0.000 0.986 255 G CA 0.268 45.400 45.100 0.053 0.000 0.643 255 G HN 1.280 nan 8.290 nan 0.000 0.522 256 A N -0.201 122.676 122.820 0.094 0.000 2.066 256 A HA 0.311 4.632 4.320 0.001 0.000 0.218 256 A C 1.781 179.469 177.584 0.173 0.000 1.157 256 A CA 2.382 54.493 52.037 0.124 0.000 0.670 256 A CB -0.178 18.906 19.000 0.141 0.000 0.804 256 A HN 0.528 nan 8.150 nan 0.000 0.453 257 D N -1.596 118.917 120.400 0.189 0.000 2.394 257 D HA 0.063 4.703 4.640 0.001 0.000 0.226 257 D C -0.481 175.933 176.300 0.190 0.000 0.990 257 D CA 0.642 54.788 54.000 0.243 0.000 0.902 257 D CB 0.397 41.365 40.800 0.280 0.000 1.038 257 D HN 0.223 nan 8.370 nan 0.000 0.499 258 D N -1.409 119.084 120.400 0.155 0.000 2.452 258 D HA 0.189 4.829 4.640 0.001 0.000 0.226 258 D C -2.258 174.090 176.300 0.081 0.000 1.366 258 D CA -1.553 52.524 54.000 0.128 0.000 0.986 258 D CB 1.821 42.720 40.800 0.165 0.000 1.420 258 D HN -0.185 nan 8.370 nan 0.000 0.583 259 P HA -0.122 nan 4.420 nan 0.000 0.216 259 P C 1.126 178.429 177.300 0.006 0.000 1.150 259 P CA 0.890 64.008 63.100 0.030 0.000 0.837 259 P CB 0.388 32.105 31.700 0.028 0.000 0.786 260 E N -1.022 119.181 120.200 0.005 0.000 2.118 260 E HA -0.226 4.125 4.350 0.001 0.000 0.195 260 E C 1.896 178.466 176.600 -0.050 0.000 0.992 260 E CA 1.165 57.549 56.400 -0.026 0.000 0.804 260 E CB -0.380 29.301 29.700 -0.033 0.000 0.741 260 E HN 0.006 nan 8.360 nan 0.000 0.458 261 M N 0.318 119.904 119.600 -0.024 0.000 2.229 261 M HA -0.011 4.470 4.480 0.001 0.000 0.264 261 M C 1.908 178.135 176.300 -0.122 0.000 1.063 261 M CA 1.572 56.841 55.300 -0.053 0.000 1.114 261 M CB -0.119 32.514 32.600 0.056 0.000 1.387 261 M HN 0.195 nan 8.290 nan 0.000 0.420 262 A N -0.540 122.242 122.820 -0.063 0.000 1.930 262 A HA -0.154 4.166 4.320 0.001 0.000 0.217 262 A C 1.998 179.523 177.584 -0.098 0.000 1.175 262 A CA 1.751 53.744 52.037 -0.073 0.000 0.627 262 A CB -0.707 18.281 19.000 -0.019 0.000 0.815 262 A HN 0.627 nan 8.150 nan 0.000 0.443 263 E N -0.179 119.971 120.200 -0.083 0.000 2.031 263 E HA -0.158 4.193 4.350 0.001 0.000 0.193 263 E C 1.877 178.407 176.600 -0.117 0.000 0.994 263 E CA 1.264 57.615 56.400 -0.081 0.000 0.800 263 E CB -0.334 29.329 29.700 -0.062 0.000 0.752 263 E HN 0.668 nan 8.360 nan 0.000 0.447 264 I N 1.341 121.821 120.570 -0.151 0.000 2.151 264 I HA -0.333 3.838 4.170 0.001 0.000 0.243 264 I C 2.553 178.506 176.117 -0.273 0.000 1.080 264 I CA 1.241 62.428 61.300 -0.188 0.000 1.339 264 I CB -0.309 37.570 38.000 -0.201 0.000 1.039 264 I HN 0.109 nan 8.210 nan 0.000 0.409 265 A N 0.055 122.614 122.820 -0.434 0.000 1.898 265 A HA -0.245 4.076 4.320 0.001 0.000 0.216 265 A C 2.201 179.668 177.584 -0.195 0.000 1.181 265 A CA 1.897 53.600 52.037 -0.556 0.000 0.620 265 A CB -0.507 18.081 19.000 -0.687 0.000 0.819 265 A HN 0.408 nan 8.150 nan 0.000 0.442 266 E N 0.476 120.594 120.200 -0.136 0.000 2.077 266 E HA -0.188 4.162 4.350 0.001 0.000 0.193 266 E C 1.820 178.389 176.600 -0.052 0.000 0.989 266 E CA 1.856 58.217 56.400 -0.066 0.000 0.800 266 E CB -0.360 29.307 29.700 -0.055 0.000 0.746 266 E HN 0.692 nan 8.360 nan 0.000 0.452 267 E N -0.901 119.259 120.200 -0.067 0.000 2.118 267 E HA -0.172 4.179 4.350 0.001 0.000 0.195 267 E C 1.376 177.963 176.600 -0.022 0.000 0.992 267 E CA 1.429 57.802 56.400 -0.045 0.000 0.804 267 E CB -0.132 29.536 29.700 -0.053 0.000 0.741 267 E HN 0.501 nan 8.360 nan 0.000 0.458 268 C N 0.326 119.616 119.300 -0.017 0.000 2.492 268 C HA 0.367 4.827 4.460 0.001 0.000 0.317 268 C C 1.588 176.625 174.990 0.079 0.000 1.347 268 C CA -1.208 57.832 59.018 0.038 0.000 1.759 268 C CB -0.664 27.115 27.740 0.065 0.000 2.127 268 C HN 0.197 nan 8.230 nan 0.000 0.579 269 K N 1.249 121.682 120.400 0.056 0.000 2.059 269 K HA -0.278 4.042 4.320 0.001 0.000 0.212 269 K C 2.272 178.937 176.600 0.108 0.000 1.050 269 K CA 2.148 58.484 56.287 0.081 0.000 0.927 269 K CB -0.053 32.465 32.500 0.031 0.000 0.714 269 K HN 0.506 nan 8.250 nan 0.000 0.447 270 Q N 1.010 120.850 119.800 0.067 0.000 2.046 270 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 270 Q C 1.786 177.875 176.000 0.148 0.000 0.975 270 Q CA 1.819 57.667 55.803 0.074 0.000 0.836 270 Q CB -0.067 28.682 28.738 0.019 0.000 0.896 270 Q HN 0.304 nan 8.270 nan 0.000 0.428 271 E N -0.960 119.309 120.200 0.116 0.000 2.058 271 E HA -0.241 4.110 4.350 0.001 0.000 0.194 271 E C 2.081 178.768 176.600 0.145 0.000 0.997 271 E CA 1.450 57.920 56.400 0.117 0.000 0.801 271 E CB -0.433 29.323 29.700 0.093 0.000 0.746 271 E HN 0.538 nan 8.360 nan 0.000 0.450 272 C N 0.107 119.508 119.300 0.168 0.000 2.432 272 C HA -0.176 4.285 4.460 0.001 0.000 0.277 272 C C 2.575 177.735 174.990 0.283 0.000 1.249 272 C CA 1.195 60.327 59.018 0.189 0.000 1.725 272 C CB -1.388 26.497 27.740 0.241 0.000 2.028 272 C HN 0.696 nan 8.230 nan 0.000 0.477 273 Y N 1.926 122.322 120.300 0.160 0.000 2.114 273 Y HA -0.199 4.352 4.550 0.001 0.000 0.282 273 Y C 2.207 178.182 175.900 0.125 0.000 1.165 273 Y CA 2.520 60.701 58.100 0.134 0.000 1.148 273 Y CB -0.525 37.960 38.460 0.042 0.000 0.972 273 Y HN 0.385 nan 8.280 nan 0.000 0.504 274 D N 0.191 120.739 120.400 0.248 0.000 2.178 274 D HA -0.133 4.508 4.640 0.001 0.000 0.202 274 D C 2.177 178.506 176.300 0.048 0.000 0.974 274 D CA 1.495 55.573 54.000 0.130 0.000 0.841 274 D CB -0.448 40.448 40.800 0.161 0.000 0.953 274 D HN 0.510 nan 8.370 nan 0.000 0.478 275 L N -0.963 120.289 121.223 0.048 0.000 2.046 275 L HA -0.067 4.273 4.340 0.001 0.000 0.208 275 L C 2.074 178.889 176.870 -0.093 0.000 1.077 275 L CA 1.525 56.349 54.840 -0.028 0.000 0.747 275 L CB -1.376 40.634 42.059 -0.080 0.000 0.896 275 L HN -0.196 nan 8.230 nan 0.000 0.432 276 F N 0.159 120.050 119.950 -0.099 0.000 2.102 276 F HA -0.143 4.385 4.527 0.001 0.000 0.298 276 F C 2.449 178.175 175.800 -0.123 0.000 1.105 276 F CA 1.956 59.882 58.000 -0.124 0.000 1.239 276 F CB -0.699 38.192 39.000 -0.182 0.000 0.991 276 F HN -0.062 nan 8.300 nan 0.000 0.474 277 V N -0.282 119.617 119.914 -0.024 0.000 2.343 277 V HA -0.334 3.786 4.120 0.001 0.000 0.247 277 V C 2.283 178.412 176.094 0.059 0.000 1.051 277 V CA 2.078 64.348 62.300 -0.050 0.000 1.036 277 V CB -0.866 30.838 31.823 -0.197 0.000 0.654 277 V HN 0.334 nan 8.190 nan 0.000 0.451 278 Q N 0.911 120.734 119.800 0.038 0.000 2.096 278 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 278 Q C 2.111 178.145 176.000 0.057 0.000 0.982 278 Q CA 2.424 58.258 55.803 0.051 0.000 0.850 278 Q CB -0.555 28.207 28.738 0.041 0.000 0.901 278 Q HN 0.565 nan 8.270 nan 0.000 0.422 279 A N 0.582 123.425 122.820 0.039 0.000 1.883 279 A HA -0.100 4.220 4.320 0.001 0.000 0.217 279 A C 2.365 179.999 177.584 0.084 0.000 1.186 279 A CA 2.020 54.081 52.037 0.041 0.000 0.624 279 A CB -1.364 17.630 19.000 -0.010 0.000 0.822 279 A HN 0.607 nan 8.150 nan 0.000 0.444 280 A N -1.153 121.745 122.820 0.131 0.000 1.902 280 A HA -0.204 4.116 4.320 0.001 0.000 0.217 280 A C 2.162 179.824 177.584 0.130 0.000 1.181 280 A CA 2.180 54.312 52.037 0.157 0.000 0.623 280 A CB -0.553 18.623 19.000 0.293 0.000 0.818 280 A HN 0.525 nan 8.150 nan 0.000 0.443 281 Q N -0.099 119.784 119.800 0.138 0.000 2.084 281 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 281 Q C 2.133 178.189 176.000 0.093 0.000 0.978 281 Q CA 2.281 58.153 55.803 0.115 0.000 0.844 281 Q CB -0.468 28.335 28.738 0.107 0.000 0.898 281 Q HN 0.764 nan 8.270 nan 0.000 0.426 282 Q N -0.482 119.365 119.800 0.079 0.000 2.096 282 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 282 Q C 1.889 177.934 176.000 0.076 0.000 0.982 282 Q CA 1.418 57.260 55.803 0.066 0.000 0.850 282 Q CB -0.023 28.738 28.738 0.039 0.000 0.901 282 Q HN 0.408 nan 8.270 nan 0.000 0.422 283 E N 0.800 121.042 120.200 0.070 0.000 2.152 283 E HA -0.115 4.236 4.350 0.001 0.000 0.192 283 E C 1.760 178.445 176.600 0.141 0.000 0.983 283 E CA 0.848 57.296 56.400 0.079 0.000 0.818 283 E CB 0.014 29.758 29.700 0.074 0.000 0.758 283 E HN 0.329 nan 8.360 nan 0.000 0.467 284 K N 0.839 121.306 120.400 0.112 0.000 2.026 284 K HA -0.139 4.181 4.320 0.001 0.000 0.208 284 K C 1.796 178.477 176.600 0.135 0.000 1.048 284 K CA 1.411 57.760 56.287 0.104 0.000 0.929 284 K CB -0.058 32.482 32.500 0.066 0.000 0.713 284 K HN -0.005 nan 8.250 nan 0.000 0.439 285 D N -0.064 120.417 120.400 0.135 0.000 2.158 285 D HA -0.193 4.447 4.640 0.001 0.000 0.197 285 D C 1.578 177.995 176.300 0.195 0.000 0.995 285 D CA 0.939 55.023 54.000 0.139 0.000 0.846 285 D CB -0.210 40.661 40.800 0.118 0.000 0.941 285 D HN 0.279 nan 8.370 nan 0.000 0.456 286 W N 1.565 122.878 121.300 0.022 0.000 2.381 286 W HA 0.016 4.676 4.660 0.000 0.000 0.301 286 W C 2.517 179.122 176.519 0.143 0.000 1.205 286 W CA 1.634 59.004 57.345 0.042 0.000 1.285 286 W CB -0.519 28.877 29.460 -0.106 0.000 1.133 286 W HN -0.036 nan 8.180 nan 0.000 0.521 287 A N -0.228 122.791 122.820 0.332 0.000 1.903 287 A HA -0.317 4.004 4.320 0.001 0.000 0.219 287 A C 1.898 179.658 177.584 0.293 0.000 1.191 287 A CA 2.412 54.645 52.037 0.326 0.000 0.638 287 A CB -1.171 17.977 19.000 0.246 0.000 0.823 287 A HN 0.295 nan 8.150 nan 0.000 0.451 288 D N -1.862 118.647 120.400 0.182 0.000 2.097 288 D HA -0.188 4.452 4.640 0.001 0.000 0.195 288 D C 1.775 178.136 176.300 0.102 0.000 0.989 288 D CA 1.648 55.733 54.000 0.143 0.000 0.827 288 D CB -0.406 40.452 40.800 0.097 0.000 0.966 288 D HN 0.537 nan 8.370 nan 0.000 0.456 289 Y N 1.257 121.493 120.300 -0.107 0.000 2.165 289 Y HA -0.180 4.371 4.550 0.001 0.000 0.286 289 Y C 2.245 177.998 175.900 -0.245 0.000 1.155 289 Y CA 1.426 59.388 58.100 -0.231 0.000 1.164 289 Y CB -0.531 37.657 38.460 -0.453 0.000 0.978 289 Y HN -0.017 nan 8.280 nan 0.000 0.513 290 L N -1.285 119.641 121.223 -0.495 0.000 2.042 290 L HA -0.236 4.105 4.340 0.001 0.000 0.210 290 L C 1.359 177.939 176.870 -0.483 0.000 1.076 290 L CA 1.458 55.929 54.840 -0.616 0.000 0.749 290 L CB -0.509 41.262 42.059 -0.481 0.000 0.893 290 L HN 0.179 nan 8.230 nan 0.000 0.432 291 F N -0.484 119.399 119.950 -0.111 0.000 2.668 291 F HA 0.128 4.656 4.527 0.001 0.000 0.297 291 F C 2.056 177.812 175.800 -0.074 0.000 1.124 291 F CA -0.357 57.617 58.000 -0.043 0.000 1.353 291 F CB -0.173 38.819 39.000 -0.013 0.000 0.992 291 F HN 0.019 nan 8.300 nan 0.000 0.524 292 R N 0.534 121.011 120.500 -0.039 0.000 2.092 292 R HA -0.123 4.218 4.340 0.001 0.000 0.231 292 R C -0.174 176.075 176.300 -0.086 0.000 1.119 292 R CA 2.074 58.137 56.100 -0.063 0.000 0.970 292 R CB -0.774 29.451 30.300 -0.124 0.000 0.864 292 R HN 0.352 nan 8.270 nan 0.000 0.440 293 D N -0.748 119.574 120.400 -0.129 0.000 2.788 293 D HA 0.423 5.064 4.640 0.001 0.000 0.289 293 D C 0.005 176.150 176.300 -0.258 0.000 1.340 293 D CA -0.148 53.758 54.000 -0.157 0.000 0.831 293 D CB 1.236 41.936 40.800 -0.166 0.000 1.103 293 D HN 0.462 nan 8.370 nan 0.000 0.476 294 G N -1.215 107.464 108.800 -0.202 0.000 2.353 294 G HA2 0.383 4.343 3.960 0.001 0.000 0.308 294 G HA3 0.383 4.343 3.960 0.001 0.000 0.308 294 G C -1.057 173.913 174.900 0.117 0.000 1.418 294 G CA -0.760 44.108 45.100 -0.387 0.000 0.966 294 G HN 0.145 nan 8.290 nan 0.000 0.638 295 S N -0.785 115.038 115.700 0.205 0.000 2.810 295 S HA 0.894 5.364 4.470 0.001 0.000 0.315 295 S C -0.111 174.713 174.600 0.373 0.000 1.138 295 S CA -0.828 57.631 58.200 0.431 0.000 0.889 295 S CB 1.700 65.018 63.200 0.197 0.000 1.236 295 S HN 0.744 nan 8.310 nan 0.000 0.548 296 M N 0.851 120.615 119.600 0.273 0.000 2.690 296 M HA 0.529 5.009 4.480 0.001 0.000 0.302 296 M C -1.005 175.300 176.300 0.008 0.000 1.234 296 M CA -0.705 54.647 55.300 0.087 0.000 0.853 296 M CB 1.368 33.943 32.600 -0.042 0.000 1.748 296 M HN 0.472 nan 8.290 nan 0.000 0.469 297 I N 1.947 122.483 120.570 -0.057 0.000 2.742 297 I HA 0.029 4.200 4.170 0.001 0.000 0.287 297 I C 1.147 177.183 176.117 -0.135 0.000 1.186 297 I CA 1.365 62.612 61.300 -0.088 0.000 1.417 297 I CB -0.024 37.910 38.000 -0.109 0.000 1.377 297 I HN 1.091 nan 8.210 nan 0.000 0.556 298 G N 4.753 113.498 108.800 -0.092 0.000 2.213 298 G HA2 -0.212 3.749 3.960 0.001 0.000 0.236 298 G HA3 -0.212 3.749 3.960 0.001 0.000 0.236 298 G C -0.492 174.456 174.900 0.080 0.000 0.991 298 G CA -0.398 44.653 45.100 -0.081 0.000 0.629 298 G HN 0.437 nan 8.290 nan 0.000 0.517 299 L N 0.959 122.198 121.223 0.028 0.000 2.466 299 L HA 0.783 5.124 4.340 0.001 0.000 0.258 299 L C -0.659 176.090 176.870 -0.203 0.000 0.973 299 L CA -0.308 54.535 54.840 0.004 0.000 0.826 299 L CB 2.192 44.336 42.059 0.142 0.000 1.372 299 L HN 0.722 nan 8.230 nan 0.000 0.409 300 N N 0.162 118.546 118.700 -0.526 0.000 3.179 300 N HA 0.298 5.039 4.740 0.001 0.000 0.250 300 N C -0.271 174.694 175.510 -0.908 0.000 1.507 300 N CA -0.320 52.194 53.050 -0.892 0.000 0.883 300 N CB 0.624 38.907 38.487 -0.341 0.000 1.435 300 N HN 0.445 nan 8.380 nan 0.000 0.532 301 K N -1.092 118.894 120.400 -0.689 0.000 2.147 301 K HA -0.075 4.245 4.320 0.001 0.000 0.205 301 K C -0.009 176.488 176.600 -0.171 0.000 1.049 301 K CA 1.630 57.718 56.287 -0.332 0.000 0.936 301 K CB -0.238 32.208 32.500 -0.090 0.000 0.722 301 K HN 0.478 nan 8.250 nan 0.000 0.446 302 D N 1.101 121.410 120.400 -0.151 0.000 2.162 302 D HA -0.021 4.619 4.640 0.001 0.000 0.203 302 D C 2.121 178.378 176.300 -0.073 0.000 0.967 302 D CA 0.966 54.916 54.000 -0.084 0.000 0.840 302 D CB -0.009 40.754 40.800 -0.063 0.000 0.972 302 D HN 0.294 nan 8.370 nan 0.000 0.482 303 I N 0.738 121.250 120.570 -0.097 0.000 2.179 303 I HA -0.230 3.940 4.170 0.001 0.000 0.242 303 I C 2.426 178.533 176.117 -0.018 0.000 1.088 303 I CA 0.649 61.916 61.300 -0.054 0.000 1.357 303 I CB -0.055 37.916 38.000 -0.049 0.000 1.051 303 I HN -0.046 nan 8.210 nan 0.000 0.409 304 L N 0.105 121.303 121.223 -0.042 0.000 2.217 304 L HA -0.179 4.162 4.340 0.001 0.000 0.211 304 L C 2.568 179.488 176.870 0.083 0.000 1.107 304 L CA 1.308 56.187 54.840 0.065 0.000 0.783 304 L CB -0.337 41.771 42.059 0.081 0.000 0.919 304 L HN 0.425 nan 8.230 nan 0.000 0.442 305 C N -0.623 118.683 119.300 0.011 0.000 2.432 305 C HA -0.159 4.301 4.460 0.001 0.000 0.277 305 C C 2.790 177.747 174.990 -0.056 0.000 1.249 305 C CA 0.980 59.986 59.018 -0.021 0.000 1.725 305 C CB -0.720 26.997 27.740 -0.039 0.000 2.028 305 C HN 0.620 nan 8.230 nan 0.000 0.477 306 Q N -0.821 118.965 119.800 -0.025 0.000 2.124 306 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 306 Q C 1.941 177.975 176.000 0.056 0.000 0.977 306 Q CA 1.782 57.573 55.803 -0.020 0.000 0.850 306 Q CB -0.770 27.966 28.738 -0.003 0.000 0.901 306 Q HN 0.916 nan 8.270 nan 0.000 0.429 307 Y N 1.411 121.695 120.300 -0.027 0.000 2.200 307 Y HA -0.195 4.356 4.550 0.001 0.000 0.290 307 Y C 2.277 178.226 175.900 0.082 0.000 1.137 307 Y CA 0.831 58.959 58.100 0.046 0.000 1.163 307 Y CB -0.273 38.205 38.460 0.030 0.000 0.988 307 Y HN -0.172 nan 8.280 nan 0.000 0.518 308 V N 0.656 120.578 119.914 0.014 0.000 2.282 308 V HA -0.342 3.778 4.120 0.001 0.000 0.249 308 V C 2.204 178.179 176.094 -0.198 0.000 1.057 308 V CA 2.392 64.639 62.300 -0.087 0.000 1.032 308 V CB -0.660 31.141 31.823 -0.037 0.000 0.645 308 V HN 0.434 nan 8.190 nan 0.000 0.447 309 E N -0.907 119.081 120.200 -0.353 0.000 2.051 309 E HA -0.263 4.088 4.350 0.001 0.000 0.192 309 E C 2.141 178.681 176.600 -0.100 0.000 0.991 309 E CA 1.759 57.820 56.400 -0.566 0.000 0.799 309 E CB -0.331 28.918 29.700 -0.753 0.000 0.748 309 E HN 0.747 nan 8.360 nan 0.000 0.449 310 Y N 1.790 121.987 120.300 -0.171 0.000 2.097 310 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 310 Y C 2.110 177.915 175.900 -0.159 0.000 1.152 310 Y CA 1.506 59.536 58.100 -0.117 0.000 1.136 310 Y CB -0.190 38.216 38.460 -0.090 0.000 0.975 310 Y HN -0.046 nan 8.280 nan 0.000 0.498 311 I N -0.218 120.136 120.570 -0.359 0.000 2.252 311 I HA -0.269 3.901 4.170 0.001 0.000 0.245 311 I C 2.252 178.206 176.117 -0.271 0.000 1.102 311 I CA 1.897 62.937 61.300 -0.433 0.000 1.385 311 I CB -1.685 36.046 38.000 -0.448 0.000 1.064 311 I HN 0.290 nan 8.210 nan 0.000 0.414 312 T N 1.500 115.976 114.554 -0.130 0.000 2.684 312 T HA -0.178 4.173 4.350 0.001 0.000 0.267 312 T C 1.743 176.382 174.700 -0.101 0.000 1.036 312 T CA 1.621 63.707 62.100 -0.024 0.000 1.148 312 T CB -0.295 68.690 68.868 0.196 0.000 0.863 312 T HN 0.250 nan 8.240 nan 0.000 0.436 313 N N 1.001 119.671 118.700 -0.050 0.000 2.104 313 N HA -0.009 4.731 4.740 0.001 0.000 0.190 313 N C 1.835 177.227 175.510 -0.196 0.000 1.024 313 N CA 0.969 53.960 53.050 -0.098 0.000 0.853 313 N CB -0.508 37.960 38.487 -0.032 0.000 1.008 313 N HN 0.402 nan 8.380 nan 0.000 0.424 314 I N 0.726 121.132 120.570 -0.274 0.000 2.179 314 I HA -0.238 3.933 4.170 0.001 0.000 0.242 314 I C 2.102 178.080 176.117 -0.230 0.000 1.088 314 I CA 0.975 62.110 61.300 -0.274 0.000 1.357 314 I CB -0.048 37.729 38.000 -0.371 0.000 1.051 314 I HN 0.059 nan 8.210 nan 0.000 0.409 315 R N 0.360 120.716 120.500 -0.240 0.000 2.075 315 R HA -0.052 4.289 4.340 0.001 0.000 0.232 315 R C 2.132 178.249 176.300 -0.305 0.000 1.126 315 R CA 1.406 57.378 56.100 -0.213 0.000 0.963 315 R CB -0.806 29.413 30.300 -0.135 0.000 0.858 315 R HN 0.411 nan 8.270 nan 0.000 0.435 316 M N 0.467 119.794 119.600 -0.455 0.000 2.132 316 M HA -0.136 4.345 4.480 0.001 0.000 0.263 316 M C 2.389 178.510 176.300 -0.298 0.000 1.065 316 M CA 1.449 56.399 55.300 -0.583 0.000 1.122 316 M CB -0.335 31.891 32.600 -0.625 0.000 1.365 316 M HN 0.108 nan 8.290 nan 0.000 0.411 317 Q N 0.357 120.027 119.800 -0.217 0.000 2.077 317 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 317 Q C 2.101 178.027 176.000 -0.124 0.000 0.989 317 Q CA 2.143 57.861 55.803 -0.142 0.000 0.853 317 Q CB -0.207 28.456 28.738 -0.124 0.000 0.907 317 Q HN 0.577 nan 8.270 nan 0.000 0.418 318 A N 0.174 122.912 122.820 -0.137 0.000 2.024 318 A HA -0.123 4.197 4.320 0.001 0.000 0.220 318 A C 1.796 179.323 177.584 -0.095 0.000 1.164 318 A CA 1.654 53.624 52.037 -0.112 0.000 0.643 318 A CB -0.271 18.662 19.000 -0.112 0.000 0.806 318 A HN 0.336 nan 8.150 nan 0.000 0.451 319 V N -4.821 115.037 119.914 -0.092 0.000 3.214 319 V HA 0.609 4.730 4.120 0.001 0.000 0.330 319 V C 1.024 177.106 176.094 -0.020 0.000 1.403 319 V CA 0.357 62.633 62.300 -0.041 0.000 1.143 319 V CB -0.746 31.079 31.823 0.003 0.000 1.098 319 V HN 1.409 nan 8.190 nan 0.000 0.463 320 G N 0.815 109.586 108.800 -0.048 0.000 2.132 320 G HA2 -0.205 3.756 3.960 0.001 0.000 0.234 320 G HA3 -0.205 3.756 3.960 0.001 0.000 0.234 320 G C -0.216 174.673 174.900 -0.019 0.000 0.989 320 G CA 0.346 45.430 45.100 -0.027 0.000 0.676 320 G HN 0.583 nan 8.290 nan 0.000 0.522 321 L N 0.372 121.567 121.223 -0.047 0.000 2.360 321 L HA 0.512 4.853 4.340 0.001 0.000 0.271 321 L C 0.257 177.117 176.870 -0.016 0.000 1.057 321 L CA -1.286 53.546 54.840 -0.013 0.000 0.803 321 L CB 0.679 42.714 42.059 -0.040 0.000 1.207 321 L HN -0.048 nan 8.230 nan 0.000 0.445 322 D N 1.587 122.015 120.400 0.047 0.000 2.382 322 D HA 0.218 4.859 4.640 0.001 0.000 0.240 322 D C -0.137 176.211 176.300 0.080 0.000 1.146 322 D CA 0.058 54.083 54.000 0.041 0.000 0.897 322 D CB 0.938 41.733 40.800 -0.009 0.000 1.197 322 D HN 0.216 nan 8.370 nan 0.000 0.432 323 L N 3.139 124.374 121.223 0.019 0.000 2.313 323 L HA 0.167 4.508 4.340 0.001 0.000 0.282 323 L C -1.238 175.613 176.870 -0.031 0.000 1.092 323 L CA -1.431 53.392 54.840 -0.027 0.000 0.831 323 L CB 0.743 42.789 42.059 -0.021 0.000 1.159 323 L HN 0.195 nan 8.230 nan 0.000 0.442 324 P HA 0.039 nan 4.420 nan 0.000 0.227 324 P C -0.246 176.739 177.300 -0.524 0.000 1.161 324 P CA 0.909 63.746 63.100 -0.438 0.000 0.788 324 P CB 0.275 31.370 31.700 -1.009 0.000 0.822 325 F N -0.857 119.102 119.950 0.016 0.000 2.541 325 F HA 0.406 4.934 4.527 0.001 0.000 0.331 325 F C 0.944 176.758 175.800 0.023 0.000 1.057 325 F CA -1.508 56.503 58.000 0.019 0.000 0.975 325 F CB 0.246 39.252 39.000 0.009 0.000 1.246 325 F HN -0.339 nan 8.300 nan 0.000 0.484 326 Q N 1.029 120.985 119.800 0.261 0.000 2.274 326 Q HA 0.107 4.448 4.340 0.001 0.000 0.280 326 Q C -0.606 175.478 176.000 0.139 0.000 1.047 326 Q CA 0.018 55.911 55.803 0.150 0.000 0.907 326 Q CB 0.551 29.362 28.738 0.121 0.000 1.171 326 Q HN 0.715 nan 8.270 nan 0.000 0.381 327 T N 5.463 120.078 114.554 0.102 0.000 2.888 327 T HA 0.292 4.643 4.350 0.001 0.000 0.301 327 T C -0.241 174.518 174.700 0.099 0.000 1.001 327 T CA 0.136 62.294 62.100 0.096 0.000 1.147 327 T CB 0.426 69.333 68.868 0.065 0.000 0.931 327 T HN 0.555 nan 8.240 nan 0.000 0.541 328 R N 0.778 121.358 120.500 0.132 0.000 2.734 328 R HA 0.463 4.803 4.340 0.001 0.000 0.271 328 R C -0.336 176.056 176.300 0.154 0.000 1.021 328 R CA -0.781 55.387 56.100 0.112 0.000 0.893 328 R CB 1.791 32.144 30.300 0.087 0.000 1.244 328 R HN 0.761 nan 8.270 nan 0.000 0.464 329 S N 0.464 116.204 115.700 0.066 0.000 2.645 329 S HA 0.156 4.627 4.470 0.001 0.000 0.266 329 S C 0.257 174.710 174.600 -0.244 0.000 1.258 329 S CA -0.728 57.485 58.200 0.021 0.000 0.990 329 S CB 0.746 63.947 63.200 0.002 0.000 0.967 329 S HN 0.571 nan 8.310 nan 0.000 0.556 330 N N 2.450 120.825 118.700 -0.541 0.000 2.365 330 N HA 0.071 4.812 4.740 0.001 0.000 0.265 330 N C -1.172 174.060 175.510 -0.463 0.000 1.288 330 N CA -1.568 50.866 53.050 -1.028 0.000 0.869 330 N CB 0.636 38.748 38.487 -0.625 0.000 1.071 330 N HN 0.471 nan 8.380 nan 0.000 0.480 331 P HA -0.026 nan 4.420 nan 0.000 0.225 331 P C 0.400 177.574 177.300 -0.210 0.000 1.156 331 P CA 1.022 64.011 63.100 -0.184 0.000 0.787 331 P CB 0.048 31.692 31.700 -0.093 0.000 0.802 332 I N -4.741 115.607 120.570 -0.370 0.000 2.954 332 I HA 0.420 4.591 4.170 0.001 0.000 0.312 332 I C -2.191 173.501 176.117 -0.709 0.000 1.391 332 I CA -2.765 58.127 61.300 -0.680 0.000 0.906 332 I CB 1.384 38.731 38.000 -1.088 0.000 2.079 332 I HN -0.347 nan 8.210 nan 0.000 0.618 333 P HA -0.183 nan 4.420 nan 0.000 0.220 333 P C 1.575 178.825 177.300 -0.083 0.000 1.144 333 P CA 1.601 64.600 63.100 -0.168 0.000 0.800 333 P CB -0.221 31.441 31.700 -0.064 0.000 0.772 334 W N -0.531 120.782 121.300 0.021 0.000 2.387 334 W HA -0.090 4.571 4.660 0.001 0.000 0.272 334 W C 1.509 178.107 176.519 0.131 0.000 1.224 334 W CA 0.175 57.554 57.345 0.058 0.000 1.210 334 W CB -1.633 27.871 29.460 0.074 0.000 1.125 334 W HN -0.028 nan 8.180 nan 0.000 0.572 335 I N 2.227 122.703 120.570 -0.157 0.000 2.676 335 I HA -0.257 3.913 4.170 0.001 0.000 0.259 335 I C 1.783 177.988 176.117 0.147 0.000 1.194 335 I CA 1.065 62.381 61.300 0.027 0.000 1.473 335 I CB -0.292 37.456 38.000 -0.420 0.000 1.096 335 I HN -0.149 nan 8.210 nan 0.000 0.443 336 N N 0.582 119.316 118.700 0.058 0.000 2.348 336 N HA -0.158 4.582 4.740 0.001 0.000 0.185 336 N C 1.622 177.101 175.510 -0.052 0.000 1.019 336 N CA 1.567 54.640 53.050 0.039 0.000 0.880 336 N CB -0.620 37.886 38.487 0.031 0.000 0.965 336 N HN 0.326 nan 8.380 nan 0.000 0.437 337 T N -0.481 114.007 114.554 -0.111 0.000 2.737 337 T HA -0.151 4.200 4.350 0.001 0.000 0.269 337 T C 1.192 175.516 174.700 -0.627 0.000 1.040 337 T CA 1.256 63.113 62.100 -0.405 0.000 1.142 337 T CB -0.220 68.306 68.868 -0.571 0.000 0.861 337 T HN 0.478 nan 8.240 nan 0.000 0.456 338 W N 0.334 121.439 121.300 -0.325 0.000 3.013 338 W HA 0.423 5.084 4.660 0.001 0.000 0.280 338 W C 0.333 176.523 176.519 -0.548 0.000 1.249 338 W CA -0.434 56.507 57.345 -0.673 0.000 1.577 338 W CB 0.078 28.573 29.460 -1.608 0.000 1.057 338 W HN 0.033 nan 8.180 nan 0.000 0.613 339 L N 2.137 123.299 121.223 -0.102 0.000 2.556 339 L HA 0.122 4.462 4.340 0.001 0.000 0.245 339 L C 1.611 178.464 176.870 -0.028 0.000 1.174 339 L CA -0.446 54.385 54.840 -0.015 0.000 1.117 339 L CB -0.096 42.061 42.059 0.162 0.000 1.409 339 L HN -0.104 nan 8.230 nan 0.000 0.411 340 V N -2.252 117.603 119.914 -0.098 0.000 2.636 340 V HA -0.194 3.926 4.120 0.001 0.000 0.258 340 V C 1.478 177.552 176.094 -0.034 0.000 1.092 340 V CA 0.966 63.209 62.300 -0.095 0.000 1.110 340 V CB -0.807 30.932 31.823 -0.139 0.000 0.685 340 V HN 0.587 nan 8.190 nan 0.000 0.481 341 S N 0.000 115.703 115.700 0.005 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.232 58.200 0.053 0.000 1.107 341 S CB 0.000 63.260 63.200 0.099 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517