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 1rsr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRAYV 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 0.000 177.480 177.584 -0.173 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 1 A CB 0.000 18.920 19.000 -0.133 0.000 0.831 2 Y N 0.868 120.931 120.300 -0.395 0.000 2.361 2 Y HA 0.699 5.250 4.550 0.001 0.000 0.332 2 Y C 0.002 175.772 175.900 -0.216 0.000 1.101 2 Y CA 0.270 58.093 58.100 -0.462 0.000 1.137 2 Y CB 1.583 39.591 38.460 -0.753 0.000 1.207 2 Y HN 0.150 nan 8.280 nan 0.000 0.463 3 T N 2.934 116.824 114.554 -1.107 0.000 2.912 3 T HA 0.217 4.567 4.350 0.001 0.000 0.299 3 T C 0.537 174.749 174.700 -0.814 0.000 1.052 3 T CA -0.018 61.667 62.100 -0.692 0.000 0.996 3 T CB 0.988 69.662 68.868 -0.324 0.000 1.070 3 T HN 0.797 nan 8.240 nan 0.000 0.465 4 T N 1.522 115.879 114.554 -0.328 0.000 3.113 4 T HA 0.203 4.553 4.350 0.001 0.000 0.263 4 T C 0.141 174.865 174.700 0.040 0.000 1.143 4 T CA 0.291 62.342 62.100 -0.082 0.000 1.090 4 T CB -0.424 68.487 68.868 0.071 0.000 0.922 4 T HN 0.472 nan 8.240 nan 0.000 0.521 5 F N 2.468 122.308 119.950 -0.184 0.000 3.482 5 F HA 0.319 4.846 4.527 0.000 0.000 0.383 5 F C -0.459 175.264 175.800 -0.128 0.000 1.242 5 F CA -1.281 56.644 58.000 -0.125 0.000 1.339 5 F CB 0.805 39.756 39.000 -0.081 0.000 1.855 5 F HN 0.120 nan 8.300 nan 0.000 0.731 6 S N 4.201 119.679 115.700 -0.370 0.000 2.481 6 S HA 0.106 4.576 4.470 0.001 0.000 0.282 6 S C 0.725 175.190 174.600 -0.224 0.000 1.243 6 S CA -0.582 57.467 58.200 -0.250 0.000 1.078 6 S CB 1.292 64.342 63.200 -0.249 0.000 0.916 6 S HN 0.693 nan 8.310 nan 0.000 0.495 7 Q N 2.094 121.877 119.800 -0.029 0.000 2.515 7 Q HA 0.025 4.366 4.340 0.001 0.000 0.212 7 Q C 0.040 176.038 176.000 -0.003 0.000 0.970 7 Q CA 0.457 56.293 55.803 0.055 0.000 0.941 7 Q CB -0.249 28.540 28.738 0.085 0.000 0.998 7 Q HN 0.738 nan 8.270 nan 0.000 0.518 8 T N 1.690 116.212 114.554 -0.054 0.000 2.780 8 T HA 0.151 4.501 4.350 0.001 0.000 0.294 8 T C 0.173 174.839 174.700 -0.058 0.000 0.949 8 T CA -0.361 61.713 62.100 -0.043 0.000 1.074 8 T CB 1.294 70.136 68.868 -0.043 0.000 0.910 8 T HN 0.043 nan 8.240 nan 0.000 0.501 9 K N 4.605 124.985 120.400 -0.033 0.000 2.383 9 K HA 0.114 4.435 4.320 0.001 0.000 0.286 9 K C -0.002 176.574 176.600 -0.039 0.000 1.051 9 K CA -0.450 55.816 56.287 -0.036 0.000 0.974 9 K CB 0.174 32.664 32.500 -0.016 0.000 0.968 9 K HN 0.750 nan 8.250 nan 0.000 0.475 10 N N 2.573 121.241 118.700 -0.053 0.000 2.284 10 N HA 0.076 4.816 4.740 0.001 0.000 0.289 10 N C -1.573 173.911 175.510 -0.043 0.000 1.179 10 N CA -0.827 52.198 53.050 -0.042 0.000 0.774 10 N CB 1.607 40.067 38.487 -0.045 0.000 1.548 10 N HN 0.453 nan 8.380 nan 0.000 0.473 11 D N 0.751 121.132 120.400 -0.031 0.000 2.352 11 D HA 0.077 4.717 4.640 0.001 0.000 0.245 11 D C 0.596 176.873 176.300 -0.038 0.000 1.224 11 D CA 0.107 54.087 54.000 -0.033 0.000 0.879 11 D CB 0.729 41.515 40.800 -0.024 0.000 1.057 11 D HN 0.450 nan 8.370 nan 0.000 0.491 12 Q N 2.572 122.342 119.800 -0.050 0.000 2.364 12 Q HA -0.072 4.269 4.340 0.001 0.000 0.209 12 Q C 1.708 177.677 176.000 -0.052 0.000 0.977 12 Q CA 0.757 56.528 55.803 -0.054 0.000 0.885 12 Q CB 0.369 29.064 28.738 -0.071 0.000 0.941 12 Q HN 0.624 nan 8.270 nan 0.000 0.464 13 L N -0.063 121.126 121.223 -0.057 0.000 2.395 13 L HA -0.079 4.262 4.340 0.001 0.000 0.218 13 L C 1.693 178.517 176.870 -0.077 0.000 1.130 13 L CA 0.850 55.643 54.840 -0.078 0.000 0.826 13 L CB 0.010 42.026 42.059 -0.072 0.000 0.941 13 L HN 0.055 nan 8.230 nan 0.000 0.451 14 K N -0.688 119.686 120.400 -0.043 0.000 2.358 14 K HA 0.113 4.433 4.320 0.001 0.000 0.197 14 K C 0.170 176.774 176.600 0.008 0.000 1.025 14 K CA -0.126 56.148 56.287 -0.020 0.000 1.104 14 K CB 0.559 33.054 32.500 -0.009 0.000 0.855 14 K HN 0.146 nan 8.250 nan 0.000 0.531 15 E N 2.009 122.214 120.200 0.008 0.000 2.349 15 E HA 0.156 4.506 4.350 0.001 0.000 0.265 15 E C -2.319 174.326 176.600 0.076 0.000 1.064 15 E CA -1.977 54.449 56.400 0.043 0.000 0.886 15 E CB 0.614 30.331 29.700 0.028 0.000 1.036 15 E HN 0.017 nan 8.360 nan 0.000 0.413 16 P HA 0.140 nan 4.420 nan 0.000 0.276 16 P C 0.635 178.009 177.300 0.124 0.000 1.261 16 P CA -0.211 62.994 63.100 0.175 0.000 0.800 16 P CB 0.808 32.641 31.700 0.221 0.000 1.066 17 M N -0.669 119.004 119.600 0.121 0.000 2.117 17 M HA -0.064 4.417 4.480 0.001 0.000 0.262 17 M C 0.301 176.310 176.300 -0.484 0.000 1.065 17 M CA 2.126 57.311 55.300 -0.192 0.000 1.114 17 M CB -0.382 32.039 32.600 -0.298 0.000 1.361 17 M HN 0.248 nan 8.290 nan 0.000 0.408 18 F N -2.400 117.571 119.950 0.036 0.000 2.611 18 F HA 0.372 4.899 4.527 0.000 0.000 0.324 18 F C 0.140 175.927 175.800 -0.023 0.000 1.061 18 F CA -1.060 56.834 58.000 -0.176 0.000 0.954 18 F CB 0.927 39.622 39.000 -0.507 0.000 1.301 18 F HN -0.004 nan 8.300 nan 0.000 0.482 19 F N -1.101 119.061 119.950 0.353 0.000 2.825 19 F HA -0.215 4.313 4.527 0.000 0.000 0.358 19 F C 1.247 177.246 175.800 0.331 0.000 0.639 19 F CA 0.448 58.630 58.000 0.303 0.000 1.153 19 F CB -1.942 37.119 39.000 0.102 0.000 1.610 19 F HN 0.599 nan 8.300 nan 0.000 0.305 20 G N -0.556 108.453 108.800 0.349 0.000 2.514 20 G HA2 0.304 4.264 3.960 0.001 0.000 0.245 20 G HA3 0.304 4.264 3.960 0.001 0.000 0.245 20 G C -0.183 174.849 174.900 0.220 0.000 1.488 20 G CA -0.060 45.190 45.100 0.251 0.000 1.063 20 G HN 0.326 nan 8.290 nan 0.000 0.557 21 Q N 0.380 120.253 119.800 0.122 0.000 2.304 21 Q HA 0.215 4.555 4.340 0.001 0.000 0.260 21 Q C -2.232 173.784 176.000 0.027 0.000 0.965 21 Q CA -1.440 54.400 55.803 0.061 0.000 0.898 21 Q CB 0.794 29.535 28.738 0.005 0.000 1.196 21 Q HN 0.064 nan 8.270 nan 0.000 0.402 22 P HA -0.112 nan 4.420 nan 0.000 0.265 22 P C -1.035 176.196 177.300 -0.114 0.000 1.187 22 P CA 0.026 63.100 63.100 -0.044 0.000 0.766 22 P CB 0.448 32.022 31.700 -0.210 0.000 0.820 23 V N 3.621 123.484 119.914 -0.085 0.000 2.585 23 V HA -0.043 4.078 4.120 0.001 0.000 0.296 23 V C 1.373 177.318 176.094 -0.248 0.000 1.035 23 V CA 0.526 62.745 62.300 -0.135 0.000 1.084 23 V CB 0.164 31.940 31.823 -0.078 0.000 0.953 23 V HN 0.684 nan 8.190 nan 0.000 0.483 24 N N 4.479 122.945 118.700 -0.391 0.000 2.429 24 N HA 0.048 4.789 4.740 0.001 0.000 0.220 24 N C 0.225 175.472 175.510 -0.439 0.000 1.024 24 N CA 0.018 52.586 53.050 -0.804 0.000 1.105 24 N CB -0.374 37.310 38.487 -1.338 0.000 1.376 24 N HN 0.365 nan 8.380 nan 0.000 0.565 25 V N 0.919 120.663 119.914 -0.283 0.000 2.614 25 V HA 0.515 4.635 4.120 0.001 0.000 0.291 25 V C 0.170 176.204 176.094 -0.100 0.000 1.049 25 V CA -0.770 61.505 62.300 -0.042 0.000 1.038 25 V CB 0.518 32.333 31.823 -0.014 0.000 0.980 25 V HN 0.597 nan 8.190 nan 0.000 0.481 26 A N 7.141 129.914 122.820 -0.078 0.000 2.366 26 A HA 0.653 4.973 4.320 0.001 0.000 0.322 26 A C 0.313 177.651 177.584 -0.409 0.000 1.397 26 A CA -0.650 51.254 52.037 -0.221 0.000 0.984 26 A CB -0.010 18.951 19.000 -0.065 0.000 1.149 26 A HN 0.925 nan 8.150 nan 0.000 0.540 27 R N 1.180 121.339 120.500 -0.568 0.000 2.740 27 R HA 0.677 5.018 4.340 0.001 0.000 0.282 27 R C -1.423 174.430 176.300 -0.746 0.000 0.969 27 R CA -0.717 55.084 56.100 -0.498 0.000 0.918 27 R CB 0.886 31.064 30.300 -0.204 0.000 1.175 27 R HN 0.441 nan 8.270 nan 0.000 0.464 28 Y N 0.156 120.470 120.300 0.023 0.000 2.675 28 Y HA 0.100 4.651 4.550 0.000 0.000 0.248 28 Y C 0.828 176.739 175.900 0.018 0.000 1.161 28 Y CA -0.565 57.552 58.100 0.027 0.000 1.203 28 Y CB 0.584 39.063 38.460 0.032 0.000 1.262 28 Y HN 0.758 nan 8.280 nan 0.000 0.544 29 D N 0.495 120.944 120.400 0.082 0.000 2.347 29 D HA -0.072 4.569 4.640 0.001 0.000 0.215 29 D C 0.391 176.711 176.300 0.032 0.000 0.976 29 D CA 0.543 54.576 54.000 0.056 0.000 0.884 29 D CB 0.333 41.151 40.800 0.030 0.000 0.915 29 D HN 0.575 nan 8.370 nan 0.000 0.526 30 Q N -0.434 119.377 119.800 0.020 0.000 2.534 30 Q HA 0.389 4.729 4.340 0.001 0.000 0.290 30 Q C -1.614 174.390 176.000 0.006 0.000 0.991 30 Q CA -1.047 54.759 55.803 0.005 0.000 0.783 30 Q CB 1.783 30.512 28.738 -0.016 0.000 1.470 30 Q HN 0.045 nan 8.270 nan 0.000 0.406 31 Q N 0.466 120.265 119.800 -0.002 0.000 2.479 31 Q HA 0.274 4.615 4.340 0.001 0.000 0.276 31 Q C -0.896 175.072 176.000 -0.053 0.000 0.989 31 Q CA -0.823 54.984 55.803 0.005 0.000 0.864 31 Q CB 1.819 30.597 28.738 0.067 0.000 1.444 31 Q HN 0.860 nan 8.270 nan 0.000 0.388 32 K N 0.894 121.230 120.400 -0.106 0.000 2.025 32 K HA -0.014 4.306 4.320 0.001 0.000 0.207 32 K C -0.447 175.893 176.600 -0.434 0.000 1.049 32 K CA 1.365 57.453 56.287 -0.332 0.000 0.933 32 K CB 0.243 32.463 32.500 -0.467 0.000 0.714 32 K HN 0.544 nan 8.250 nan 0.000 0.438 33 Y N 1.327 121.664 120.300 0.061 0.000 2.376 33 Y HA 0.129 4.680 4.550 0.001 0.000 0.326 33 Y C -0.221 175.628 175.900 -0.085 0.000 0.970 33 Y CA -1.493 56.592 58.100 -0.024 0.000 1.248 33 Y CB 1.407 39.846 38.460 -0.035 0.000 1.117 33 Y HN 0.219 nan 8.280 nan 0.000 0.476 34 D N 0.390 120.798 120.400 0.014 0.000 2.378 34 D HA -0.165 4.475 4.640 0.001 0.000 0.222 34 D C 1.728 177.927 176.300 -0.169 0.000 0.980 34 D CA 0.650 54.626 54.000 -0.039 0.000 0.907 34 D CB 0.126 40.905 40.800 -0.034 0.000 0.899 34 D HN 0.498 nan 8.370 nan 0.000 0.527 35 I N -0.235 120.121 120.570 -0.357 0.000 2.264 35 I HA -0.197 3.973 4.170 0.001 0.000 0.248 35 I C 1.296 177.033 176.117 -0.634 0.000 1.111 35 I CA 1.184 62.111 61.300 -0.621 0.000 1.382 35 I CB -0.324 37.061 38.000 -1.026 0.000 1.060 35 I HN -0.091 nan 8.210 nan 0.000 0.418 36 F N 0.682 120.498 119.950 -0.223 0.000 2.206 36 F HA -0.065 4.463 4.527 0.001 0.000 0.298 36 F C 2.500 178.210 175.800 -0.151 0.000 1.090 36 F CA 1.332 59.180 58.000 -0.253 0.000 1.323 36 F CB -1.178 37.803 39.000 -0.031 0.000 1.028 36 F HN 0.160 nan 8.300 nan 0.000 0.492 37 E N 1.001 121.252 120.200 0.084 0.000 2.072 37 E HA -0.171 4.179 4.350 0.001 0.000 0.191 37 E C 1.995 178.574 176.600 -0.034 0.000 0.985 37 E CA 1.375 57.823 56.400 0.080 0.000 0.801 37 E CB -0.098 29.656 29.700 0.090 0.000 0.750 37 E HN -0.010 nan 8.360 nan 0.000 0.452 38 K N 0.166 120.494 120.400 -0.119 0.000 2.032 38 K HA -0.044 4.276 4.320 0.001 0.000 0.209 38 K C 2.132 178.597 176.600 -0.226 0.000 1.048 38 K CA 1.372 57.561 56.287 -0.163 0.000 0.927 38 K CB -0.515 31.865 32.500 -0.201 0.000 0.712 38 K HN 0.189 nan 8.250 nan 0.000 0.441 39 L N 0.028 121.022 121.223 -0.380 0.000 2.046 39 L HA -0.169 4.172 4.340 0.001 0.000 0.208 39 L C 2.184 178.882 176.870 -0.286 0.000 1.077 39 L CA 1.115 55.597 54.840 -0.596 0.000 0.747 39 L CB -0.398 40.830 42.059 -1.385 0.000 0.896 39 L HN 0.162 nan 8.230 nan 0.000 0.432 40 I N -0.247 120.308 120.570 -0.026 0.000 2.163 40 I HA -0.304 3.866 4.170 0.001 0.000 0.243 40 I C 2.468 178.647 176.117 0.105 0.000 1.085 40 I CA 1.433 62.895 61.300 0.270 0.000 1.347 40 I CB -0.298 37.840 38.000 0.230 0.000 1.044 40 I HN 0.275 nan 8.210 nan 0.000 0.408 41 E N 0.567 120.763 120.200 -0.007 0.000 2.058 41 E HA -0.237 4.113 4.350 0.001 0.000 0.194 41 E C 2.218 178.757 176.600 -0.101 0.000 0.997 41 E CA 1.041 57.413 56.400 -0.047 0.000 0.801 41 E CB -0.012 29.650 29.700 -0.062 0.000 0.746 41 E HN 0.241 nan 8.360 nan 0.000 0.450 42 K N 0.630 120.918 120.400 -0.186 0.000 2.057 42 K HA -0.180 4.140 4.320 0.001 0.000 0.207 42 K C 2.197 178.483 176.600 -0.523 0.000 1.049 42 K CA 1.181 57.205 56.287 -0.438 0.000 0.931 42 K CB -0.226 32.009 32.500 -0.442 0.000 0.714 42 K HN 0.017 nan 8.250 nan 0.000 0.440 43 Q N 1.036 120.786 119.800 -0.084 0.000 2.084 43 Q HA -0.040 4.300 4.340 0.001 0.000 0.202 43 Q C 2.051 178.191 176.000 0.233 0.000 0.978 43 Q CA 1.313 57.235 55.803 0.198 0.000 0.844 43 Q CB -0.223 28.838 28.738 0.539 0.000 0.898 43 Q HN 0.273 nan 8.270 nan 0.000 0.426 44 L N 0.102 121.424 121.223 0.165 0.000 2.083 44 L HA -0.145 4.195 4.340 0.001 0.000 0.209 44 L C 2.406 179.394 176.870 0.197 0.000 1.083 44 L CA 1.392 56.339 54.840 0.178 0.000 0.752 44 L CB -0.715 41.387 42.059 0.072 0.000 0.899 44 L HN 0.331 nan 8.230 nan 0.000 0.433 45 S N -0.745 115.006 115.700 0.085 0.000 2.481 45 S HA -0.074 4.396 4.470 0.001 0.000 0.231 45 S C 1.580 176.427 174.600 0.411 0.000 0.996 45 S CA 0.572 58.864 58.200 0.152 0.000 0.942 45 S CB -0.376 62.842 63.200 0.029 0.000 0.768 45 S HN 0.259 nan 8.310 nan 0.000 0.520 46 F N 1.148 121.260 119.950 0.271 0.000 2.765 46 F HA 0.440 4.967 4.527 0.000 0.000 0.302 46 F C 0.641 176.701 175.800 0.434 0.000 1.111 46 F CA -2.491 55.691 58.000 0.304 0.000 1.359 46 F CB -1.327 37.850 39.000 0.295 0.000 1.097 46 F HN 0.182 nan 8.300 nan 0.000 0.577 47 F N 3.724 123.943 119.950 0.447 0.000 2.579 47 F HA 0.008 4.535 4.527 0.000 0.000 0.397 47 F C 0.200 176.228 175.800 0.380 0.000 1.027 47 F CA -0.314 57.883 58.000 0.329 0.000 1.217 47 F CB 0.179 39.315 39.000 0.227 0.000 0.986 47 F HN 0.127 nan 8.300 nan 0.000 0.551 48 W N 6.228 127.071 121.300 -0.763 0.000 3.062 48 W HA 0.620 5.280 4.660 0.001 0.000 0.336 48 W C -1.651 174.420 176.519 -0.745 0.000 1.224 48 W CA -1.314 55.681 57.345 -0.584 0.000 1.159 48 W CB 0.987 30.308 29.460 -0.231 0.000 1.454 48 W HN 0.392 nan 8.180 nan 0.000 0.569 49 R N 1.578 121.953 120.500 -0.210 0.000 2.388 49 R HA 0.261 4.601 4.340 0.001 0.000 0.314 49 R C -1.920 174.380 176.300 0.001 0.000 0.959 49 R CA -1.650 54.305 56.100 -0.240 0.000 0.851 49 R CB 2.416 32.638 30.300 -0.131 0.000 1.168 49 R HN 0.023 nan 8.270 nan 0.000 0.472 50 P HA -0.240 nan 4.420 nan 0.000 0.216 50 P C 0.418 177.597 177.300 -0.201 0.000 1.154 50 P CA 1.401 64.559 63.100 0.097 0.000 0.865 50 P CB 0.398 32.083 31.700 -0.025 0.000 0.789 51 E N 0.013 119.991 120.200 -0.371 0.000 2.130 51 E HA -0.233 4.117 4.350 0.001 0.000 0.196 51 E C 1.825 178.302 176.600 -0.205 0.000 0.998 51 E CA 1.550 57.654 56.400 -0.494 0.000 0.806 51 E CB -1.047 28.505 29.700 -0.246 0.000 0.738 51 E HN 0.606 nan 8.360 nan 0.000 0.459 52 E N 0.529 120.691 120.200 -0.064 0.000 2.478 52 E HA -0.042 4.308 4.350 0.001 0.000 0.198 52 E C -0.167 176.468 176.600 0.059 0.000 1.046 52 E CA 0.287 56.697 56.400 0.017 0.000 0.870 52 E CB 0.179 29.903 29.700 0.040 0.000 0.818 52 E HN -0.027 nan 8.360 nan 0.000 0.527 53 V N 2.414 122.384 119.914 0.094 0.000 2.383 53 V HA 0.077 4.197 4.120 0.001 0.000 0.275 53 V C -0.369 175.859 176.094 0.223 0.000 1.036 53 V CA -0.769 61.616 62.300 0.141 0.000 0.889 53 V CB 1.222 33.135 31.823 0.150 0.000 0.985 53 V HN 0.141 nan 8.190 nan 0.000 0.459 54 D N 3.953 124.434 120.400 0.134 0.000 2.339 54 D HA 0.245 4.886 4.640 0.001 0.000 0.256 54 D C 0.594 176.935 176.300 0.069 0.000 1.214 54 D CA -0.138 53.929 54.000 0.113 0.000 0.877 54 D CB 1.478 42.319 40.800 0.068 0.000 1.111 54 D HN 0.393 nan 8.370 nan 0.000 0.478 55 V N 1.424 121.351 119.914 0.022 0.000 3.276 55 V HA 0.172 4.292 4.120 0.001 0.000 0.319 55 V C 1.777 177.835 176.094 -0.060 0.000 1.427 55 V CA 0.214 62.483 62.300 -0.052 0.000 1.102 55 V CB -0.101 31.622 31.823 -0.167 0.000 1.020 55 V HN 0.491 nan 8.190 nan 0.000 0.456 56 S N 2.147 117.833 115.700 -0.024 0.000 2.372 56 S HA -0.260 4.211 4.470 0.001 0.000 0.227 56 S C 1.970 176.554 174.600 -0.027 0.000 1.044 56 S CA 2.421 60.609 58.200 -0.019 0.000 1.050 56 S CB -0.324 62.879 63.200 0.005 0.000 0.901 56 S HN 0.763 nan 8.310 nan 0.000 0.447 57 R N 0.092 120.577 120.500 -0.024 0.000 2.310 57 R HA 0.124 4.464 4.340 0.001 0.000 0.202 57 R C 0.964 177.234 176.300 -0.049 0.000 0.933 57 R CA 0.681 56.764 56.100 -0.028 0.000 1.054 57 R CB -0.162 30.129 30.300 -0.016 0.000 0.985 57 R HN 0.410 nan 8.270 nan 0.000 0.489 58 D N 0.579 120.938 120.400 -0.068 0.000 2.269 58 D HA -0.084 4.556 4.640 0.001 0.000 0.208 58 D C 1.791 178.029 176.300 -0.104 0.000 0.963 58 D CA 0.718 54.652 54.000 -0.110 0.000 0.864 58 D CB 0.117 40.838 40.800 -0.133 0.000 0.936 58 D HN 0.099 nan 8.370 nan 0.000 0.505 59 R N 0.266 120.725 120.500 -0.069 0.000 2.062 59 R HA -0.107 4.233 4.340 0.001 0.000 0.231 59 R C 1.721 178.015 176.300 -0.010 0.000 1.136 59 R CA 1.057 57.137 56.100 -0.033 0.000 0.948 59 R CB -0.171 30.111 30.300 -0.030 0.000 0.845 59 R HN 0.086 nan 8.270 nan 0.000 0.430 60 I N 1.589 122.142 120.570 -0.028 0.000 2.226 60 I HA -0.237 3.933 4.170 0.001 0.000 0.245 60 I C 1.758 177.843 176.117 -0.054 0.000 1.100 60 I CA 1.426 62.706 61.300 -0.033 0.000 1.374 60 I CB -0.497 37.484 38.000 -0.031 0.000 1.057 60 I HN 0.135 nan 8.210 nan 0.000 0.413 61 D N -0.268 120.090 120.400 -0.069 0.000 2.087 61 D HA -0.268 4.372 4.640 0.001 0.000 0.192 61 D C 2.131 178.343 176.300 -0.148 0.000 0.993 61 D CA 1.523 55.460 54.000 -0.105 0.000 0.828 61 D CB -0.559 40.164 40.800 -0.129 0.000 0.968 61 D HN 0.393 nan 8.370 nan 0.000 0.448 62 Y N 0.913 121.038 120.300 -0.292 0.000 2.274 62 Y HA -0.230 4.321 4.550 0.001 0.000 0.290 62 Y C 2.312 178.091 175.900 -0.202 0.000 1.145 62 Y CA 1.565 59.463 58.100 -0.338 0.000 1.203 62 Y CB -0.132 38.113 38.460 -0.358 0.000 0.984 62 Y HN -0.094 nan 8.280 nan 0.000 0.533 63 Q N 0.182 119.900 119.800 -0.136 0.000 2.123 63 Q HA -0.018 4.323 4.340 0.001 0.000 0.199 63 Q C 2.239 178.130 176.000 -0.181 0.000 0.966 63 Q CA 1.639 57.348 55.803 -0.157 0.000 0.845 63 Q CB -0.498 28.212 28.738 -0.048 0.000 0.907 63 Q HN 0.483 nan 8.270 nan 0.000 0.439 64 A N -0.213 122.519 122.820 -0.146 0.000 2.066 64 A HA 0.081 4.402 4.320 0.001 0.000 0.218 64 A C 0.702 178.199 177.584 -0.145 0.000 1.157 64 A CA 0.048 52.014 52.037 -0.119 0.000 0.670 64 A CB -0.485 18.466 19.000 -0.082 0.000 0.804 64 A HN 0.369 nan 8.150 nan 0.000 0.453 65 L N 0.570 121.665 121.223 -0.213 0.000 2.506 65 L HA 0.092 4.432 4.340 0.001 0.000 0.281 65 L C -2.114 174.622 176.870 -0.222 0.000 1.228 65 L CA -1.490 53.220 54.840 -0.216 0.000 0.850 65 L CB 0.164 42.037 42.059 -0.311 0.000 1.110 65 L HN 0.096 nan 8.230 nan 0.000 0.496 66 P HA -0.016 nan 4.420 nan 0.000 0.269 66 P C 0.219 177.366 177.300 -0.255 0.000 1.215 66 P CA -0.197 62.784 63.100 -0.198 0.000 0.780 66 P CB 0.668 32.226 31.700 -0.236 0.000 0.898 67 E N 2.265 122.383 120.200 -0.137 0.000 2.049 67 E HA -0.289 4.061 4.350 0.001 0.000 0.198 67 E C 1.650 178.204 176.600 -0.077 0.000 1.007 67 E CA 2.299 58.639 56.400 -0.101 0.000 0.809 67 E CB -0.951 28.729 29.700 -0.033 0.000 0.749 67 E HN 0.677 nan 8.360 nan 0.000 0.450 68 H N -0.898 118.165 119.070 -0.012 0.000 2.421 68 H HA 0.078 4.635 4.556 0.001 0.000 0.298 68 H C 1.834 177.218 175.328 0.093 0.000 1.087 68 H CA 1.577 57.637 56.048 0.021 0.000 1.330 68 H CB -0.300 29.461 29.762 -0.001 0.000 1.388 68 H HN 0.294 nan 8.280 nan 0.000 0.526 69 E N 0.667 120.530 120.200 -0.562 0.000 2.158 69 E HA -0.071 4.280 4.350 0.001 0.000 0.191 69 E C 1.873 178.502 176.600 0.047 0.000 0.982 69 E CA 0.502 56.806 56.400 -0.160 0.000 0.823 69 E CB 0.122 29.716 29.700 -0.177 0.000 0.766 69 E HN 0.557 nan 8.360 nan 0.000 0.468 70 K N -0.070 120.268 120.400 -0.103 0.000 2.057 70 K HA -0.194 4.126 4.320 0.001 0.000 0.206 70 K C 2.142 178.847 176.600 0.174 0.000 1.050 70 K CA 1.371 57.597 56.287 -0.102 0.000 0.935 70 K CB -0.255 32.034 32.500 -0.353 0.000 0.715 70 K HN 0.147 nan 8.250 nan 0.000 0.439 71 H N 1.519 120.605 119.070 0.026 0.000 2.265 71 H HA -0.113 4.443 4.556 0.000 0.000 0.295 71 H C 1.827 177.176 175.328 0.034 0.000 1.084 71 H CA 2.062 58.125 56.048 0.026 0.000 1.261 71 H CB -0.343 29.396 29.762 -0.039 0.000 1.360 71 H HN 0.074 nan 8.280 nan 0.000 0.487 72 I N -0.661 119.870 120.570 -0.066 0.000 2.118 72 I HA -0.314 3.856 4.170 0.001 0.000 0.241 72 I C 2.273 178.411 176.117 0.035 0.000 1.070 72 I CA 1.772 62.987 61.300 -0.142 0.000 1.327 72 I CB -0.516 37.476 38.000 -0.013 0.000 1.034 72 I HN 0.246 nan 8.210 nan 0.000 0.405 73 F N 1.152 121.146 119.950 0.073 0.000 2.075 73 F HA -0.242 4.286 4.527 0.000 0.000 0.297 73 F C 2.281 178.068 175.800 -0.021 0.000 1.113 73 F CA 1.652 59.655 58.000 0.005 0.000 1.218 73 F CB -0.237 38.614 39.000 -0.250 0.000 0.984 73 F HN -0.102 nan 8.300 nan 0.000 0.472 74 I N -0.232 120.405 120.570 0.112 0.000 2.394 74 I HA -0.228 3.943 4.170 0.001 0.000 0.251 74 I C 2.395 178.448 176.117 -0.105 0.000 1.136 74 I CA 1.374 62.659 61.300 -0.026 0.000 1.425 74 I CB -0.691 37.392 38.000 0.137 0.000 1.079 74 I HN 0.091 nan 8.210 nan 0.000 0.425 75 S N 0.205 115.845 115.700 -0.100 0.000 2.368 75 S HA -0.183 4.287 4.470 0.001 0.000 0.225 75 S C 1.966 176.675 174.600 0.182 0.000 1.030 75 S CA 1.470 59.669 58.200 -0.001 0.000 0.999 75 S CB -0.561 62.470 63.200 -0.282 0.000 0.844 75 S HN 0.579 nan 8.310 nan 0.000 0.459 76 N N 0.866 119.598 118.700 0.053 0.000 2.171 76 N HA -0.074 4.666 4.740 0.001 0.000 0.184 76 N C 1.870 177.276 175.510 -0.174 0.000 1.021 76 N CA 0.862 53.930 53.050 0.030 0.000 0.854 76 N CB -0.154 38.325 38.487 -0.014 0.000 0.994 76 N HN 0.225 nan 8.380 nan 0.000 0.426 77 L N 2.098 123.098 121.223 -0.371 0.000 2.046 77 L HA -0.093 4.247 4.340 0.001 0.000 0.208 77 L C 2.168 178.789 176.870 -0.415 0.000 1.077 77 L CA 1.637 56.194 54.840 -0.472 0.000 0.747 77 L CB -0.393 41.335 42.059 -0.552 0.000 0.896 77 L HN 0.017 nan 8.230 nan 0.000 0.432 78 K N -1.908 118.349 120.400 -0.239 0.000 2.057 78 K HA -0.229 4.091 4.320 0.001 0.000 0.207 78 K C 2.140 178.656 176.600 -0.140 0.000 1.049 78 K CA 1.750 57.941 56.287 -0.160 0.000 0.931 78 K CB -0.401 32.077 32.500 -0.036 0.000 0.714 78 K HN 0.323 nan 8.250 nan 0.000 0.440 79 Y N 2.241 122.381 120.300 -0.265 0.000 2.200 79 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 79 Y C 2.080 177.773 175.900 -0.344 0.000 1.137 79 Y CA 1.498 59.390 58.100 -0.346 0.000 1.163 79 Y CB -0.093 38.022 38.460 -0.575 0.000 0.988 79 Y HN 0.083 nan 8.280 nan 0.000 0.518 80 Q N -0.978 118.573 119.800 -0.415 0.000 2.084 80 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 80 Q C 2.083 177.683 176.000 -0.665 0.000 0.978 80 Q CA 2.286 57.768 55.803 -0.535 0.000 0.844 80 Q CB -0.329 28.073 28.738 -0.559 0.000 0.898 80 Q HN 0.396 nan 8.270 nan 0.000 0.426 81 T N 1.676 115.745 114.554 -0.809 0.000 2.788 81 T HA -0.118 4.233 4.350 0.001 0.000 0.268 81 T C 1.601 176.191 174.700 -0.183 0.000 1.044 81 T CA 0.715 62.526 62.100 -0.480 0.000 1.139 81 T CB -0.141 68.562 68.868 -0.275 0.000 0.867 81 T HN 0.166 nan 8.240 nan 0.000 0.454 82 L N 1.264 122.340 121.223 -0.245 0.000 2.005 82 L HA 0.022 4.362 4.340 0.001 0.000 0.207 82 L C 2.212 178.950 176.870 -0.220 0.000 1.072 82 L CA 1.689 56.410 54.840 -0.198 0.000 0.744 82 L CB -1.307 40.610 42.059 -0.236 0.000 0.895 82 L HN 0.306 nan 8.230 nan 0.000 0.433 83 L N -0.063 120.943 121.223 -0.363 0.000 1.990 83 L HA -0.294 4.047 4.340 0.001 0.000 0.213 83 L C 2.337 179.173 176.870 -0.056 0.000 1.072 83 L CA 1.940 56.626 54.840 -0.256 0.000 0.755 83 L CB -0.828 41.037 42.059 -0.323 0.000 0.889 83 L HN 0.331 nan 8.230 nan 0.000 0.432 84 D N -0.786 119.638 120.400 0.040 0.000 2.269 84 D HA -0.085 4.555 4.640 0.001 0.000 0.208 84 D C 2.312 178.638 176.300 0.043 0.000 0.963 84 D CA 0.845 54.928 54.000 0.139 0.000 0.864 84 D CB 0.252 41.274 40.800 0.370 0.000 0.936 84 D HN 0.232 nan 8.370 nan 0.000 0.505 85 S N 0.549 116.253 115.700 0.006 0.000 2.368 85 S HA -0.051 4.419 4.470 0.001 0.000 0.224 85 S C 2.162 176.714 174.600 -0.080 0.000 1.029 85 S CA 0.474 58.655 58.200 -0.031 0.000 0.988 85 S CB 0.101 63.282 63.200 -0.032 0.000 0.838 85 S HN 0.271 nan 8.310 nan 0.000 0.462 86 I N 1.279 121.799 120.570 -0.084 0.000 2.286 86 I HA -0.114 4.056 4.170 0.001 0.000 0.245 86 I C 2.443 178.448 176.117 -0.186 0.000 1.104 86 I CA 0.855 62.083 61.300 -0.121 0.000 1.397 86 I CB -0.237 37.731 38.000 -0.053 0.000 1.072 86 I HN 0.200 nan 8.210 nan 0.000 0.417 87 Q N 0.595 120.323 119.800 -0.121 0.000 2.291 87 Q HA -0.066 4.274 4.340 0.001 0.000 0.205 87 Q C 2.225 178.044 176.000 -0.302 0.000 0.970 87 Q CA 1.332 57.025 55.803 -0.183 0.000 0.876 87 Q CB -0.407 28.317 28.738 -0.024 0.000 0.935 87 Q HN 0.592 nan 8.270 nan 0.000 0.455 88 G N 1.671 110.340 108.800 -0.219 0.000 2.402 88 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 88 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 88 G C 1.576 176.317 174.900 -0.265 0.000 1.162 88 G CA 0.840 45.801 45.100 -0.231 0.000 0.777 88 G HN 0.421 nan 8.290 nan 0.000 0.539 89 R N -0.546 119.794 120.500 -0.267 0.000 2.146 89 R HA 0.267 4.607 4.340 0.001 0.000 0.206 89 R C 2.348 178.428 176.300 -0.368 0.000 1.049 89 R CA 1.100 57.037 56.100 -0.271 0.000 1.029 89 R CB -0.540 29.631 30.300 -0.215 0.000 0.949 89 R HN 0.126 nan 8.270 nan 0.000 0.471 90 S N 2.163 117.559 115.700 -0.506 0.000 2.359 90 S HA -0.023 4.447 4.470 0.001 0.000 0.224 90 S C -0.990 173.217 174.600 -0.654 0.000 1.035 90 S CA 1.455 59.189 58.200 -0.776 0.000 1.018 90 S CB -0.866 61.439 63.200 -1.491 0.000 0.876 90 S HN 0.285 nan 8.310 nan 0.000 0.448 91 P HA -0.049 nan 4.420 nan 0.000 0.216 91 P C 1.067 178.164 177.300 -0.339 0.000 1.150 91 P CA 0.964 63.745 63.100 -0.531 0.000 0.837 91 P CB -0.073 30.979 31.700 -1.081 0.000 0.786 92 N N -0.857 117.642 118.700 -0.334 0.000 2.062 92 N HA -0.089 4.652 4.740 0.001 0.000 0.191 92 N C 1.795 177.201 175.510 -0.173 0.000 1.042 92 N CA 1.080 54.001 53.050 -0.215 0.000 0.845 92 N CB -1.215 37.156 38.487 -0.194 0.000 1.024 92 N HN -0.042 nan 8.380 nan 0.000 0.424 93 V N 1.525 121.317 119.914 -0.204 0.000 2.343 93 V HA -0.179 3.941 4.120 0.001 0.000 0.247 93 V C 2.319 178.338 176.094 -0.125 0.000 1.051 93 V CA 1.961 64.161 62.300 -0.166 0.000 1.036 93 V CB -0.868 30.843 31.823 -0.186 0.000 0.654 93 V HN 0.324 nan 8.190 nan 0.000 0.451 94 A N -0.839 121.902 122.820 -0.132 0.000 1.903 94 A HA 0.087 4.407 4.320 0.001 0.000 0.213 94 A C 2.115 179.704 177.584 0.009 0.000 1.185 94 A CA 1.136 53.157 52.037 -0.026 0.000 0.628 94 A CB -0.216 18.830 19.000 0.077 0.000 0.830 94 A HN 0.483 nan 8.150 nan 0.000 0.446 95 L N -0.868 120.358 121.223 0.006 0.000 2.253 95 L HA 0.112 4.452 4.340 0.001 0.000 0.205 95 L C 2.308 179.234 176.870 0.093 0.000 1.078 95 L CA 0.186 55.079 54.840 0.088 0.000 0.805 95 L CB -0.467 41.690 42.059 0.164 0.000 0.963 95 L HN 0.270 nan 8.230 nan 0.000 0.459 96 L N 0.604 121.838 121.223 0.019 0.000 2.043 96 L HA -0.183 4.157 4.340 0.001 0.000 0.212 96 L C -0.245 176.656 176.870 0.052 0.000 1.075 96 L CA 1.605 56.460 54.840 0.026 0.000 0.752 96 L CB -1.672 40.374 42.059 -0.022 0.000 0.891 96 L HN 0.244 nan 8.230 nan 0.000 0.432 97 P HA -0.113 nan 4.420 nan 0.000 0.225 97 P C 1.299 178.787 177.300 0.312 0.000 1.148 97 P CA 1.212 64.284 63.100 -0.047 0.000 0.779 97 P CB 0.138 31.797 31.700 -0.067 0.000 0.780 98 L N -2.719 118.638 121.223 0.222 0.000 2.766 98 L HA 0.247 4.587 4.340 0.001 0.000 0.242 98 L C 0.836 177.811 176.870 0.176 0.000 1.136 98 L CA -0.297 54.651 54.840 0.179 0.000 0.933 98 L CB 0.140 42.122 42.059 -0.128 0.000 1.241 98 L HN -0.141 nan 8.230 nan 0.000 0.522 99 I N 0.437 121.099 120.570 0.153 0.000 2.575 99 I HA -0.001 4.169 4.170 0.001 0.000 0.285 99 I C 0.902 177.021 176.117 0.002 0.000 1.085 99 I CA 0.353 61.633 61.300 -0.033 0.000 1.403 99 I CB 1.397 39.349 38.000 -0.080 0.000 1.409 99 I HN 0.119 nan 8.210 nan 0.000 0.557 100 S N 5.889 121.551 115.700 -0.063 0.000 2.819 100 S HA 0.381 4.851 4.470 0.001 0.000 0.249 100 S C -0.044 174.534 174.600 -0.037 0.000 1.030 100 S CA -0.524 57.672 58.200 -0.007 0.000 1.052 100 S CB -0.369 62.866 63.200 0.058 0.000 1.017 100 S HN 0.546 nan 8.310 nan 0.000 0.576 101 I N -2.035 118.493 120.570 -0.070 0.000 2.533 101 I HA 0.535 4.705 4.170 0.001 0.000 0.290 101 I C -2.409 173.678 176.117 -0.049 0.000 1.056 101 I CA -2.790 58.481 61.300 -0.048 0.000 1.057 101 I CB 2.318 40.314 38.000 -0.008 0.000 1.240 101 I HN -0.282 nan 8.210 nan 0.000 0.423 102 P HA -0.237 nan 4.420 nan 0.000 0.216 102 P C 1.107 178.431 177.300 0.039 0.000 1.150 102 P CA 1.689 64.757 63.100 -0.053 0.000 0.837 102 P CB 0.095 31.698 31.700 -0.162 0.000 0.786 103 E N 0.252 120.505 120.200 0.089 0.000 2.106 103 E HA -0.165 4.186 4.350 0.001 0.000 0.192 103 E C 2.140 178.865 176.600 0.208 0.000 0.984 103 E CA 0.903 57.445 56.400 0.237 0.000 0.806 103 E CB -1.317 28.554 29.700 0.286 0.000 0.750 103 E HN 0.179 nan 8.360 nan 0.000 0.458 104 L N 1.792 123.014 121.223 -0.002 0.000 2.109 104 L HA -0.067 4.273 4.340 0.001 0.000 0.207 104 L C 2.460 179.304 176.870 -0.044 0.000 1.086 104 L CA 1.968 56.647 54.840 -0.269 0.000 0.760 104 L CB -0.539 41.177 42.059 -0.571 0.000 0.910 104 L HN 0.184 nan 8.230 nan 0.000 0.437 105 E N -1.129 119.068 120.200 -0.006 0.000 2.031 105 E HA -0.226 4.124 4.350 0.001 0.000 0.193 105 E C 1.823 178.480 176.600 0.095 0.000 0.994 105 E CA 1.959 58.379 56.400 0.033 0.000 0.800 105 E CB -0.086 29.634 29.700 0.033 0.000 0.752 105 E HN 0.538 nan 8.360 nan 0.000 0.447 106 T N 0.926 115.588 114.554 0.181 0.000 2.777 106 T HA -0.180 4.171 4.350 0.001 0.000 0.266 106 T C 1.232 176.077 174.700 0.242 0.000 1.040 106 T CA 1.164 63.403 62.100 0.232 0.000 1.141 106 T CB -0.523 68.587 68.868 0.403 0.000 0.868 106 T HN 0.454 nan 8.240 nan 0.000 0.444 107 W N 1.745 123.121 121.300 0.126 0.000 2.333 107 W HA -0.217 4.444 4.660 0.001 0.000 0.316 107 W C 1.858 178.516 176.519 0.232 0.000 1.215 107 W CA 0.737 58.178 57.345 0.161 0.000 1.278 107 W CB -0.494 29.048 29.460 0.137 0.000 1.154 107 W HN 0.023 nan 8.180 nan 0.000 0.486 108 V N 1.670 121.540 119.914 -0.074 0.000 2.332 108 V HA -0.328 3.793 4.120 0.001 0.000 0.248 108 V C 2.239 178.218 176.094 -0.191 0.000 1.055 108 V CA 2.459 64.693 62.300 -0.110 0.000 1.038 108 V CB -0.900 30.925 31.823 0.004 0.000 0.651 108 V HN 0.230 nan 8.190 nan 0.000 0.450 109 E N -0.485 119.658 120.200 -0.095 0.000 2.106 109 E HA -0.160 4.191 4.350 0.001 0.000 0.192 109 E C 2.256 178.825 176.600 -0.051 0.000 0.984 109 E CA 1.663 58.016 56.400 -0.079 0.000 0.806 109 E CB -0.267 29.418 29.700 -0.025 0.000 0.750 109 E HN 0.593 nan 8.360 nan 0.000 0.458 110 T N 0.765 115.293 114.554 -0.044 0.000 2.812 110 T HA -0.151 4.199 4.350 0.001 0.000 0.264 110 T C 1.247 175.925 174.700 -0.035 0.000 1.042 110 T CA 1.046 63.174 62.100 0.048 0.000 1.140 110 T CB -0.319 68.633 68.868 0.140 0.000 0.870 110 T HN 0.360 nan 8.240 nan 0.000 0.445 111 W N 2.823 123.692 121.300 -0.719 0.000 2.333 111 W HA -0.079 4.582 4.660 0.001 0.000 0.316 111 W C 2.535 178.738 176.519 -0.526 0.000 1.215 111 W CA 1.014 57.825 57.345 -0.890 0.000 1.278 111 W CB -1.213 27.440 29.460 -1.346 0.000 1.154 111 W HN 0.248 nan 8.180 nan 0.000 0.486 112 A N 0.163 122.717 122.820 -0.444 0.000 1.883 112 A HA -0.219 4.102 4.320 0.001 0.000 0.217 112 A C 2.120 179.567 177.584 -0.227 0.000 1.186 112 A CA 1.832 53.594 52.037 -0.459 0.000 0.624 112 A CB -1.686 17.073 19.000 -0.403 0.000 0.822 112 A HN 0.468 nan 8.150 nan 0.000 0.444 113 F N 2.330 122.152 119.950 -0.213 0.000 2.120 113 F HA -0.237 4.290 4.527 0.000 0.000 0.300 113 F C 2.670 178.390 175.800 -0.132 0.000 1.095 113 F CA 2.072 59.988 58.000 -0.139 0.000 1.249 113 F CB -0.592 38.358 39.000 -0.083 0.000 0.995 113 F HN 0.316 nan 8.300 nan 0.000 0.480 114 S N -0.372 115.135 115.700 -0.323 0.000 2.419 114 S HA -0.164 4.307 4.470 0.001 0.000 0.233 114 S C 1.747 175.958 174.600 -0.648 0.000 1.016 114 S CA 1.135 59.080 58.200 -0.426 0.000 0.974 114 S CB -0.651 62.590 63.200 0.068 0.000 0.786 114 S HN 0.549 nan 8.310 nan 0.000 0.492 115 E N 1.698 121.619 120.200 -0.464 0.000 2.152 115 E HA -0.085 4.265 4.350 0.001 0.000 0.192 115 E C 2.452 178.863 176.600 -0.315 0.000 0.983 115 E CA 1.598 57.757 56.400 -0.403 0.000 0.818 115 E CB -0.876 28.690 29.700 -0.224 0.000 0.758 115 E HN 0.927 nan 8.360 nan 0.000 0.467 116 T N -0.295 114.047 114.554 -0.353 0.000 2.915 116 T HA -0.065 4.285 4.350 0.001 0.000 0.269 116 T C 1.939 176.443 174.700 -0.328 0.000 1.071 116 T CA 0.439 62.376 62.100 -0.271 0.000 1.132 116 T CB -0.084 68.653 68.868 -0.218 0.000 0.878 116 T HN -0.055 nan 8.240 nan 0.000 0.479 117 I N 1.824 122.070 120.570 -0.539 0.000 2.252 117 I HA -0.087 4.084 4.170 0.001 0.000 0.245 117 I C 2.461 178.342 176.117 -0.392 0.000 1.102 117 I CA 1.310 62.255 61.300 -0.592 0.000 1.385 117 I CB -1.519 35.933 38.000 -0.913 0.000 1.064 117 I HN 0.478 nan 8.210 nan 0.000 0.414 118 H N 0.207 119.077 119.070 -0.333 0.000 2.319 118 H HA -0.122 4.434 4.556 0.000 0.000 0.299 118 H C 2.514 177.662 175.328 -0.300 0.000 1.092 118 H CA 1.406 57.306 56.048 -0.246 0.000 1.302 118 H CB 0.087 29.850 29.762 0.001 0.000 1.373 118 H HN 0.233 nan 8.280 nan 0.000 0.497 119 S N 0.315 116.056 115.700 0.067 0.000 2.370 119 S HA -0.201 4.269 4.470 0.001 0.000 0.226 119 S C 2.061 176.719 174.600 0.096 0.000 1.033 119 S CA 1.267 59.578 58.200 0.186 0.000 1.011 119 S CB -0.203 63.050 63.200 0.087 0.000 0.852 119 S HN 0.379 nan 8.310 nan 0.000 0.457 120 R N 1.387 121.862 120.500 -0.042 0.000 2.096 120 R HA -0.124 4.216 4.340 0.001 0.000 0.235 120 R C 2.450 178.747 176.300 -0.005 0.000 1.127 120 R CA 1.821 57.895 56.100 -0.044 0.000 0.968 120 R CB -0.445 29.774 30.300 -0.135 0.000 0.861 120 R HN 0.520 nan 8.270 nan 0.000 0.440 121 S N -0.283 115.355 115.700 -0.103 0.000 2.382 121 S HA -0.132 4.338 4.470 0.001 0.000 0.228 121 S C 1.772 176.394 174.600 0.037 0.000 1.027 121 S CA 0.988 59.169 58.200 -0.030 0.000 0.991 121 S CB -0.509 62.669 63.200 -0.036 0.000 0.823 121 S HN 0.332 nan 8.310 nan 0.000 0.469 122 F N 2.446 122.502 119.950 0.176 0.000 2.234 122 F HA 0.063 4.591 4.527 0.000 0.000 0.299 122 F C 2.896 178.812 175.800 0.192 0.000 1.087 122 F CA 1.027 59.115 58.000 0.148 0.000 1.340 122 F CB -1.506 37.575 39.000 0.134 0.000 1.031 122 F HN 0.209 nan 8.300 nan 0.000 0.500 123 T N -1.831 112.977 114.554 0.425 0.000 2.821 123 T HA -0.215 4.135 4.350 0.001 0.000 0.267 123 T C 1.800 176.681 174.700 0.301 0.000 1.046 123 T CA 1.646 64.014 62.100 0.445 0.000 1.139 123 T CB -0.397 68.650 68.868 0.298 0.000 0.871 123 T HN 0.285 nan 8.240 nan 0.000 0.454 124 H N 1.139 120.294 119.070 0.142 0.000 2.321 124 H HA 0.038 4.594 4.556 0.000 0.000 0.300 124 H C 1.961 177.341 175.328 0.088 0.000 1.087 124 H CA 1.485 57.589 56.048 0.094 0.000 1.319 124 H CB -0.542 29.261 29.762 0.069 0.000 1.379 124 H HN 0.345 nan 8.280 nan 0.000 0.501 125 I N -0.312 120.273 120.570 0.025 0.000 2.133 125 I HA -0.244 3.927 4.170 0.001 0.000 0.238 125 I C 2.401 178.484 176.117 -0.058 0.000 1.074 125 I CA 1.410 62.681 61.300 -0.047 0.000 1.342 125 I CB -0.317 37.746 38.000 0.105 0.000 1.053 125 I HN 0.234 nan 8.210 nan 0.000 0.404 126 I N 0.350 120.913 120.570 -0.012 0.000 2.151 126 I HA -0.330 3.840 4.170 0.001 0.000 0.243 126 I C 2.771 178.837 176.117 -0.086 0.000 1.080 126 I CA 1.434 62.666 61.300 -0.113 0.000 1.339 126 I CB -0.476 37.380 38.000 -0.239 0.000 1.039 126 I HN 0.188 nan 8.210 nan 0.000 0.409 127 R N 0.642 121.142 120.500 0.000 0.000 2.127 127 R HA -0.164 4.176 4.340 0.001 0.000 0.238 127 R C 1.507 177.786 176.300 -0.035 0.000 1.134 127 R CA 1.614 57.724 56.100 0.018 0.000 0.975 127 R CB -0.513 29.836 30.300 0.081 0.000 0.865 127 R HN 0.453 nan 8.270 nan 0.000 0.447 128 N N 0.131 118.776 118.700 -0.092 0.000 2.336 128 N HA 0.032 4.772 4.740 0.001 0.000 0.189 128 N C 1.377 176.820 175.510 -0.111 0.000 1.113 128 N CA 0.358 53.343 53.050 -0.108 0.000 0.858 128 N CB 0.394 38.774 38.487 -0.179 0.000 0.970 128 N HN 0.379 nan 8.380 nan 0.000 0.471 129 I N -4.965 115.520 120.570 -0.142 0.000 4.403 129 I HA 0.341 4.511 4.170 0.001 0.000 0.331 129 I C -0.370 175.644 176.117 -0.172 0.000 1.327 129 I CA -0.099 61.089 61.300 -0.187 0.000 1.175 129 I CB 0.547 38.337 38.000 -0.349 0.000 1.165 129 I HN -0.302 nan 8.210 nan 0.000 0.413 130 V N 1.506 121.340 119.914 -0.134 0.000 2.962 130 V HA 0.311 4.431 4.120 0.001 0.000 0.313 130 V C 0.399 176.472 176.094 -0.034 0.000 1.099 130 V CA -0.467 61.784 62.300 -0.081 0.000 0.971 130 V CB 1.996 33.744 31.823 -0.124 0.000 1.028 130 V HN 0.166 nan 8.190 nan 0.000 0.430 131 N N 0.982 119.679 118.700 -0.006 0.000 2.109 131 N HA -0.070 4.670 4.740 0.001 0.000 0.188 131 N C -0.003 175.514 175.510 0.011 0.000 1.034 131 N CA 0.922 53.976 53.050 0.006 0.000 0.846 131 N CB 0.220 38.716 38.487 0.014 0.000 1.010 131 N HN 0.723 nan 8.380 nan 0.000 0.425 132 D N 0.067 120.473 120.400 0.010 0.000 2.472 132 D HA 0.222 4.863 4.640 0.001 0.000 0.234 132 D C -2.015 174.293 176.300 0.013 0.000 1.088 132 D CA -2.395 51.619 54.000 0.023 0.000 0.882 132 D CB 1.467 42.283 40.800 0.027 0.000 1.037 132 D HN -0.088 nan 8.370 nan 0.000 0.520 133 P HA -0.149 nan 4.420 nan 0.000 0.217 133 P C 1.263 178.603 177.300 0.066 0.000 1.148 133 P CA 0.842 63.947 63.100 0.009 0.000 0.828 133 P CB 0.321 32.135 31.700 0.189 0.000 0.783 134 S N -0.732 115.061 115.700 0.156 0.000 2.387 134 S HA -0.155 4.316 4.470 0.001 0.000 0.230 134 S C 1.948 176.607 174.600 0.098 0.000 1.035 134 S CA 1.453 59.757 58.200 0.174 0.000 1.014 134 S CB -1.298 61.970 63.200 0.114 0.000 0.836 134 S HN -0.014 nan 8.310 nan 0.000 0.466 135 V N 1.465 121.401 119.914 0.037 0.000 2.252 135 V HA -0.200 3.921 4.120 0.001 0.000 0.249 135 V C 2.325 178.410 176.094 -0.015 0.000 1.056 135 V CA 1.832 64.142 62.300 0.016 0.000 1.022 135 V CB -1.017 30.810 31.823 0.007 0.000 0.641 135 V HN 0.366 nan 8.190 nan 0.000 0.445 136 V N -0.659 119.189 119.914 -0.110 0.000 2.237 136 V HA -0.248 3.873 4.120 0.001 0.000 0.245 136 V C 2.238 178.229 176.094 -0.172 0.000 1.046 136 V CA 2.298 64.470 62.300 -0.213 0.000 1.007 136 V CB -0.875 30.685 31.823 -0.439 0.000 0.638 136 V HN 0.409 nan 8.190 nan 0.000 0.445 137 F N 0.488 120.440 119.950 0.003 0.000 2.134 137 F HA -0.135 4.392 4.527 0.000 0.000 0.299 137 F C 2.113 177.916 175.800 0.004 0.000 1.097 137 F CA 1.376 59.376 58.000 0.000 0.000 1.264 137 F CB -0.708 38.294 39.000 0.004 0.000 1.001 137 F HN 0.205 nan 8.300 nan 0.000 0.479 138 D N -0.364 120.149 120.400 0.187 0.000 2.332 138 D HA -0.086 4.554 4.640 0.001 0.000 0.244 138 D C 0.783 177.129 176.300 0.078 0.000 1.136 138 D CA 0.688 54.756 54.000 0.113 0.000 0.884 138 D CB -0.147 40.707 40.800 0.090 0.000 0.906 138 D HN 0.372 nan 8.370 nan 0.000 0.520 139 D N -0.678 119.766 120.400 0.072 0.000 2.500 139 D HA 0.117 4.758 4.640 0.001 0.000 0.217 139 D C 1.721 178.061 176.300 0.066 0.000 1.159 139 D CA -0.053 53.983 54.000 0.060 0.000 0.828 139 D CB 0.491 41.320 40.800 0.050 0.000 1.039 139 D HN 0.052 nan 8.370 nan 0.000 0.512 140 I N -0.480 120.133 120.570 0.071 0.000 2.494 140 I HA -0.082 4.089 4.170 0.001 0.000 0.250 140 I C 2.080 178.233 176.117 0.060 0.000 1.112 140 I CA 0.344 61.684 61.300 0.067 0.000 1.438 140 I CB 0.095 38.136 38.000 0.069 0.000 1.111 140 I HN -0.087 nan 8.210 nan 0.000 0.431 141 V N 1.027 120.974 119.914 0.055 0.000 2.343 141 V HA -0.244 3.876 4.120 0.001 0.000 0.247 141 V C 2.514 178.632 176.094 0.039 0.000 1.051 141 V CA 2.597 64.921 62.300 0.040 0.000 1.036 141 V CB -1.041 30.802 31.823 0.034 0.000 0.654 141 V HN 0.628 nan 8.190 nan 0.000 0.451 142 T N -3.185 111.395 114.554 0.044 0.000 3.044 142 T HA 0.046 4.396 4.350 0.001 0.000 0.250 142 T C 0.992 175.720 174.700 0.046 0.000 1.081 142 T CA -0.103 62.021 62.100 0.040 0.000 1.040 142 T CB -0.452 68.438 68.868 0.036 0.000 0.962 142 T HN 0.350 nan 8.240 nan 0.000 0.506 143 N N 2.822 121.559 118.700 0.061 0.000 2.394 143 N HA -0.086 4.654 4.740 0.001 0.000 0.277 143 N C 1.044 176.591 175.510 0.062 0.000 1.346 143 N CA 0.297 53.392 53.050 0.075 0.000 0.910 143 N CB 0.639 39.193 38.487 0.112 0.000 1.201 143 N HN 0.634 nan 8.380 nan 0.000 0.488 144 E N 2.955 123.174 120.200 0.032 0.000 2.097 144 E HA -0.268 4.082 4.350 0.001 0.000 0.196 144 E C 0.867 177.460 176.600 -0.012 0.000 1.000 144 E CA 1.338 57.739 56.400 0.002 0.000 0.804 144 E CB 0.269 29.956 29.700 -0.022 0.000 0.740 144 E HN 0.622 nan 8.360 nan 0.000 0.454 145 Q N 0.044 119.821 119.800 -0.037 0.000 2.119 145 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 145 Q C 2.383 178.517 176.000 0.224 0.000 0.972 145 Q CA 1.015 56.794 55.803 -0.040 0.000 0.847 145 Q CB -0.140 28.442 28.738 -0.260 0.000 0.903 145 Q HN 0.489 nan 8.270 nan 0.000 0.433 146 I N 0.841 121.566 120.570 0.257 0.000 2.252 146 I HA -0.274 3.896 4.170 0.001 0.000 0.245 146 I C 2.333 178.522 176.117 0.121 0.000 1.102 146 I CA 1.013 62.439 61.300 0.209 0.000 1.385 146 I CB -0.220 37.900 38.000 0.201 0.000 1.064 146 I HN 0.228 nan 8.210 nan 0.000 0.414 147 Q N 0.661 120.515 119.800 0.090 0.000 2.124 147 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 147 Q C 2.175 178.208 176.000 0.055 0.000 0.977 147 Q CA 1.317 57.157 55.803 0.063 0.000 0.850 147 Q CB -0.176 28.587 28.738 0.042 0.000 0.901 147 Q HN 0.416 nan 8.270 nan 0.000 0.429 148 K N 1.288 121.718 120.400 0.050 0.000 2.002 148 K HA -0.213 4.107 4.320 0.001 0.000 0.209 148 K C 2.201 178.826 176.600 0.042 0.000 1.048 148 K CA 1.437 57.747 56.287 0.038 0.000 0.930 148 K CB -0.036 32.478 32.500 0.023 0.000 0.714 148 K HN -0.015 nan 8.250 nan 0.000 0.438 149 R N -0.056 120.462 120.500 0.029 0.000 2.115 149 R HA -0.030 4.310 4.340 0.001 0.000 0.230 149 R C 1.673 177.988 176.300 0.025 0.000 1.111 149 R CA 1.315 57.375 56.100 -0.068 0.000 0.976 149 R CB -0.195 29.836 30.300 -0.448 0.000 0.870 149 R HN 0.242 nan 8.270 nan 0.000 0.445 150 A N 0.846 123.743 122.820 0.129 0.000 2.238 150 A HA 0.052 4.373 4.320 0.001 0.000 0.208 150 A C -0.074 177.560 177.584 0.083 0.000 1.177 150 A CA -0.067 52.069 52.037 0.165 0.000 0.804 150 A CB -0.131 18.956 19.000 0.145 0.000 0.823 150 A HN 0.230 nan 8.150 nan 0.000 0.482 151 E N -0.275 119.962 120.200 0.062 0.000 2.480 151 E HA 0.255 4.605 4.350 0.001 0.000 0.258 151 E C 1.314 177.947 176.600 0.053 0.000 0.984 151 E CA 1.228 57.655 56.400 0.044 0.000 0.930 151 E CB 0.368 30.089 29.700 0.034 0.000 0.936 151 E HN 0.656 nan 8.360 nan 0.000 0.466 152 G N 3.617 112.437 108.800 0.035 0.000 2.268 152 G HA2 -0.323 3.637 3.960 0.001 0.000 0.240 152 G HA3 -0.323 3.637 3.960 0.001 0.000 0.240 152 G C 1.175 176.166 174.900 0.151 0.000 1.010 152 G CA 0.283 45.410 45.100 0.044 0.000 0.618 152 G HN 0.525 nan 8.290 nan 0.000 0.516 153 I N 2.022 122.665 120.570 0.122 0.000 2.090 153 I HA -0.184 3.987 4.170 0.001 0.000 0.236 153 I C 3.116 179.330 176.117 0.161 0.000 1.064 153 I CA 2.387 63.758 61.300 0.119 0.000 1.324 153 I CB -0.605 37.442 38.000 0.079 0.000 1.044 153 I HN 0.451 nan 8.210 nan 0.000 0.399 154 S N 0.719 116.505 115.700 0.143 0.000 2.382 154 S HA -0.194 4.276 4.470 0.001 0.000 0.228 154 S C 2.134 176.805 174.600 0.119 0.000 1.027 154 S CA 1.347 59.645 58.200 0.164 0.000 0.991 154 S CB -0.939 62.308 63.200 0.078 0.000 0.823 154 S HN 0.581 nan 8.310 nan 0.000 0.469 155 S N 1.195 116.908 115.700 0.023 0.000 2.359 155 S HA -0.169 4.302 4.470 0.001 0.000 0.224 155 S C 1.729 176.274 174.600 -0.091 0.000 1.035 155 S CA 1.143 59.298 58.200 -0.076 0.000 1.018 155 S CB -1.186 61.895 63.200 -0.199 0.000 0.876 155 S HN 0.543 nan 8.310 nan 0.000 0.448 156 Y N 0.901 121.183 120.300 -0.029 0.000 2.128 156 Y HA -0.075 4.476 4.550 0.001 0.000 0.284 156 Y C 2.551 178.432 175.900 -0.032 0.000 1.154 156 Y CA 1.453 59.507 58.100 -0.076 0.000 1.149 156 Y CB -1.019 37.330 38.460 -0.185 0.000 0.976 156 Y HN 0.198 nan 8.280 nan 0.000 0.505 157 Y N 0.450 120.823 120.300 0.120 0.000 2.097 157 Y HA -0.262 4.289 4.550 0.001 0.000 0.282 157 Y C 2.280 178.190 175.900 0.016 0.000 1.152 157 Y CA 1.576 59.700 58.100 0.040 0.000 1.136 157 Y CB -0.892 37.568 38.460 0.000 0.000 0.975 157 Y HN 0.136 nan 8.280 nan 0.000 0.498 158 D N -0.158 120.351 120.400 0.182 0.000 2.149 158 D HA -0.167 4.474 4.640 0.001 0.000 0.198 158 D C 1.920 178.262 176.300 0.071 0.000 0.990 158 D CA 1.582 55.634 54.000 0.087 0.000 0.839 158 D CB -0.320 40.509 40.800 0.048 0.000 0.948 158 D HN 0.507 nan 8.370 nan 0.000 0.460 159 E N -0.232 120.005 120.200 0.061 0.000 2.107 159 E HA -0.095 4.256 4.350 0.001 0.000 0.191 159 E C 2.017 178.664 176.600 0.079 0.000 0.982 159 E CA 0.084 56.517 56.400 0.054 0.000 0.809 159 E CB -0.022 29.688 29.700 0.016 0.000 0.756 159 E HN 0.107 nan 8.360 nan 0.000 0.459 160 L N 1.172 122.451 121.223 0.094 0.000 2.017 160 L HA -0.154 4.187 4.340 0.001 0.000 0.208 160 L C 1.972 178.897 176.870 0.091 0.000 1.073 160 L CA 1.603 56.498 54.840 0.091 0.000 0.745 160 L CB -0.257 41.860 42.059 0.098 0.000 0.894 160 L HN 0.102 nan 8.230 nan 0.000 0.432 161 I N -0.443 120.180 120.570 0.089 0.000 2.226 161 I HA -0.281 3.889 4.170 0.001 0.000 0.245 161 I C 2.561 178.720 176.117 0.071 0.000 1.100 161 I CA 1.680 63.019 61.300 0.066 0.000 1.374 161 I CB -0.359 37.662 38.000 0.035 0.000 1.057 161 I HN 0.457 nan 8.210 nan 0.000 0.413 162 E N 1.005 121.254 120.200 0.081 0.000 2.047 162 E HA -0.244 4.106 4.350 0.001 0.000 0.191 162 E C 2.415 179.136 176.600 0.200 0.000 0.987 162 E CA 1.201 57.663 56.400 0.104 0.000 0.799 162 E CB -0.025 29.751 29.700 0.127 0.000 0.752 162 E HN 0.356 nan 8.360 nan 0.000 0.449 163 M N 0.229 119.945 119.600 0.192 0.000 2.117 163 M HA -0.152 4.328 4.480 0.001 0.000 0.262 163 M C 2.239 178.676 176.300 0.228 0.000 1.065 163 M CA 1.656 57.084 55.300 0.215 0.000 1.114 163 M CB -0.154 32.510 32.600 0.106 0.000 1.361 163 M HN 0.192 nan 8.290 nan 0.000 0.408 164 T N 0.004 114.660 114.554 0.170 0.000 2.720 164 T HA -0.125 4.225 4.350 0.001 0.000 0.268 164 T C 1.886 176.708 174.700 0.203 0.000 1.037 164 T CA 1.803 64.014 62.100 0.185 0.000 1.144 164 T CB -0.197 68.755 68.868 0.140 0.000 0.864 164 T HN 0.384 nan 8.240 nan 0.000 0.444 165 S N 0.251 116.038 115.700 0.145 0.000 2.348 165 S HA -0.085 4.385 4.470 0.001 0.000 0.221 165 S C 1.807 176.442 174.600 0.059 0.000 1.033 165 S CA 1.070 59.313 58.200 0.073 0.000 1.010 165 S CB -0.519 62.638 63.200 -0.071 0.000 0.891 165 S HN 0.482 nan 8.310 nan 0.000 0.442 166 Y N 0.112 120.471 120.300 0.098 0.000 2.165 166 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 166 Y C 2.176 178.139 175.900 0.104 0.000 1.155 166 Y CA 1.236 59.374 58.100 0.065 0.000 1.164 166 Y CB -0.670 37.823 38.460 0.055 0.000 0.978 166 Y HN 0.408 nan 8.280 nan 0.000 0.513 167 W N 0.456 121.826 121.300 0.117 0.000 2.333 167 W HA -0.234 4.427 4.660 0.000 0.000 0.316 167 W C 2.373 178.926 176.519 0.058 0.000 1.215 167 W CA 2.478 59.845 57.345 0.038 0.000 1.278 167 W CB -1.038 28.398 29.460 -0.040 0.000 1.154 167 W HN 0.220 nan 8.180 nan 0.000 0.486 168 H N -1.129 117.963 119.070 0.037 0.000 2.421 168 H HA -0.153 4.403 4.556 0.000 0.000 0.298 168 H C 1.980 177.229 175.328 -0.132 0.000 1.087 168 H CA 1.420 57.358 56.048 -0.183 0.000 1.330 168 H CB -0.050 29.709 29.762 -0.004 0.000 1.388 168 H HN 0.102 nan 8.280 nan 0.000 0.526 169 L N -0.682 120.576 121.223 0.057 0.000 2.084 169 L HA -0.082 4.259 4.340 0.001 0.000 0.202 169 L C 1.593 178.439 176.870 -0.040 0.000 1.074 169 L CA 1.235 56.074 54.840 -0.002 0.000 0.757 169 L CB -0.201 41.843 42.059 -0.026 0.000 0.918 169 L HN 0.208 nan 8.230 nan 0.000 0.444 170 L N -1.501 119.680 121.223 -0.069 0.000 2.408 170 L HA 0.414 4.754 4.340 0.001 0.000 0.215 170 L C 1.113 177.929 176.870 -0.090 0.000 1.081 170 L CA 0.760 55.478 54.840 -0.204 0.000 0.840 170 L CB -0.981 40.706 42.059 -0.620 0.000 1.002 170 L HN 0.339 nan 8.230 nan 0.000 0.468 171 G N 0.096 108.873 108.800 -0.039 0.000 2.782 171 G HA2 -0.271 3.690 3.960 0.001 0.000 0.228 171 G HA3 -0.271 3.690 3.960 0.001 0.000 0.228 171 G C -0.216 174.835 174.900 0.253 0.000 1.372 171 G CA -0.309 44.805 45.100 0.023 0.000 0.862 171 G HN 0.225 nan 8.290 nan 0.000 0.547 172 E N 0.222 120.585 120.200 0.270 0.000 2.415 172 E HA 0.504 4.854 4.350 0.001 0.000 0.263 172 E C 0.941 177.678 176.600 0.229 0.000 0.995 172 E CA 1.903 58.467 56.400 0.272 0.000 0.915 172 E CB 0.172 29.997 29.700 0.207 0.000 0.951 172 E HN 2.152 nan 8.360 nan 0.000 0.449 173 G N 2.264 111.175 108.800 0.184 0.000 2.350 173 G HA2 0.079 4.039 3.960 0.001 0.000 0.282 173 G HA3 0.079 4.039 3.960 0.001 0.000 0.282 173 G C -1.068 173.726 174.900 -0.177 0.000 1.314 173 G CA -0.444 44.623 45.100 -0.055 0.000 0.915 173 G HN 0.487 nan 8.290 nan 0.000 0.499 174 T N 1.208 115.519 114.554 -0.406 0.000 2.791 174 T HA 0.733 5.083 4.350 0.001 0.000 0.288 174 T C -0.574 173.860 174.700 -0.443 0.000 0.999 174 T CA -0.208 61.736 62.100 -0.260 0.000 0.952 174 T CB 0.991 69.778 68.868 -0.134 0.000 0.938 174 T HN 0.636 nan 8.240 nan 0.000 0.444 175 H N 0.261 119.333 119.070 0.003 0.000 2.824 175 H HA 0.755 5.311 4.556 0.001 0.000 0.345 175 H C 0.110 175.443 175.328 0.009 0.000 1.252 175 H CA -0.913 55.145 56.048 0.016 0.000 1.246 175 H CB 1.146 30.931 29.762 0.038 0.000 1.908 175 H HN 0.566 nan 8.280 nan 0.000 0.601 176 T N -0.840 113.813 114.554 0.165 0.000 2.824 176 T HA 0.638 4.988 4.350 0.001 0.000 0.282 176 T C -0.975 173.784 174.700 0.099 0.000 0.993 176 T CA -0.832 61.324 62.100 0.094 0.000 0.967 176 T CB 0.902 69.807 68.868 0.061 0.000 0.960 176 T HN 0.314 nan 8.240 nan 0.000 0.441 177 V N 3.679 123.642 119.914 0.081 0.000 2.419 177 V HA 0.394 4.514 4.120 0.001 0.000 0.287 177 V C -0.293 175.840 176.094 0.064 0.000 1.017 177 V CA -1.086 61.267 62.300 0.088 0.000 0.844 177 V CB 0.867 32.768 31.823 0.130 0.000 1.011 177 V HN 1.054 nan 8.190 nan 0.000 0.429 178 N N 4.187 122.918 118.700 0.052 0.000 2.714 178 N HA -0.213 4.527 4.740 0.001 0.000 0.253 178 N C 1.258 176.788 175.510 0.033 0.000 1.024 178 N CA 1.498 54.571 53.050 0.039 0.000 0.726 178 N CB -0.886 37.625 38.487 0.039 0.000 0.908 178 N HN 1.525 nan 8.380 nan 0.000 0.542 179 G N -0.976 107.843 108.800 0.031 0.000 2.184 179 G HA2 -0.386 3.574 3.960 0.001 0.000 0.264 179 G HA3 -0.386 3.574 3.960 0.001 0.000 0.264 179 G C 0.051 174.965 174.900 0.022 0.000 0.975 179 G CA 1.222 46.337 45.100 0.024 0.000 0.642 179 G HN 0.873 nan 8.290 nan 0.000 0.536 180 K N 0.225 120.641 120.400 0.027 0.000 2.156 180 K HA 0.686 5.007 4.320 0.001 0.000 0.254 180 K C -0.627 175.985 176.600 0.020 0.000 0.950 180 K CA -0.607 55.692 56.287 0.019 0.000 0.849 180 K CB 1.673 34.185 32.500 0.019 0.000 1.100 180 K HN -0.026 nan 8.250 nan 0.000 0.434 181 T N 2.020 116.579 114.554 0.008 0.000 2.817 181 T HA 0.257 4.607 4.350 0.001 0.000 0.293 181 T C -0.682 174.011 174.700 -0.011 0.000 0.964 181 T CA -0.511 61.593 62.100 0.008 0.000 1.085 181 T CB 0.923 69.790 68.868 -0.002 0.000 0.921 181 T HN 0.390 nan 8.240 nan 0.000 0.502 182 V N 4.202 124.117 119.914 0.001 0.000 2.409 182 V HA 0.329 4.449 4.120 0.001 0.000 0.290 182 V C 0.231 176.333 176.094 0.013 0.000 1.017 182 V CA -0.824 61.436 62.300 -0.066 0.000 0.841 182 V CB 1.848 33.567 31.823 -0.173 0.000 1.003 182 V HN 0.950 nan 8.190 nan 0.000 0.426 183 T N 4.695 119.233 114.554 -0.026 0.000 2.771 183 T HA 0.507 4.857 4.350 0.001 0.000 0.291 183 T C -0.171 174.543 174.700 0.024 0.000 0.954 183 T CA -0.256 61.855 62.100 0.018 0.000 1.045 183 T CB 1.429 70.289 68.868 -0.013 0.000 0.917 183 T HN 0.333 nan 8.240 nan 0.000 0.484 184 V N 3.543 123.528 119.914 0.119 0.000 2.350 184 V HA 0.549 4.670 4.120 0.001 0.000 0.285 184 V C 0.054 176.218 176.094 0.116 0.000 1.014 184 V CA -0.660 61.721 62.300 0.135 0.000 0.831 184 V CB 1.409 33.383 31.823 0.251 0.000 1.000 184 V HN 0.918 nan 8.190 nan 0.000 0.433 185 S N 4.723 120.445 115.700 0.036 0.000 2.473 185 S HA 0.508 4.978 4.470 0.001 0.000 0.307 185 S C 0.716 175.251 174.600 -0.108 0.000 1.094 185 S CA -0.649 57.544 58.200 -0.012 0.000 1.070 185 S CB 1.731 64.909 63.200 -0.036 0.000 1.019 185 S HN 0.694 nan 8.310 nan 0.000 0.480 186 L N 4.542 125.679 121.223 -0.143 0.000 2.093 186 L HA 0.014 4.355 4.340 0.001 0.000 0.208 186 L C 2.713 179.347 176.870 -0.393 0.000 1.085 186 L CA 1.206 55.821 54.840 -0.374 0.000 0.755 186 L CB -0.317 41.577 42.059 -0.274 0.000 0.904 186 L HN 0.864 nan 8.230 nan 0.000 0.435 187 R N -0.147 120.216 120.500 -0.228 0.000 2.091 187 R HA -0.266 4.075 4.340 0.001 0.000 0.238 187 R C 2.115 178.310 176.300 -0.176 0.000 1.136 187 R CA 1.916 57.902 56.100 -0.189 0.000 0.959 187 R CB -0.061 30.170 30.300 -0.114 0.000 0.856 187 R HN 0.281 nan 8.270 nan 0.000 0.437 188 E N 0.710 120.821 120.200 -0.148 0.000 2.072 188 E HA -0.139 4.212 4.350 0.001 0.000 0.191 188 E C 1.922 178.446 176.600 -0.127 0.000 0.985 188 E CA 0.982 57.318 56.400 -0.107 0.000 0.801 188 E CB -0.284 29.372 29.700 -0.074 0.000 0.750 188 E HN 0.354 nan 8.360 nan 0.000 0.452 189 L N 0.289 121.381 121.223 -0.219 0.000 2.017 189 L HA -0.218 4.122 4.340 0.001 0.000 0.208 189 L C 2.204 178.958 176.870 -0.194 0.000 1.073 189 L CA 1.586 56.284 54.840 -0.236 0.000 0.745 189 L CB -0.219 41.555 42.059 -0.475 0.000 0.894 189 L HN 0.156 nan 8.230 nan 0.000 0.432 190 K N -0.275 119.907 120.400 -0.364 0.000 2.063 190 K HA -0.276 4.044 4.320 0.001 0.000 0.208 190 K C 2.102 178.698 176.600 -0.008 0.000 1.048 190 K CA 1.662 57.835 56.287 -0.189 0.000 0.928 190 K CB -0.136 32.200 32.500 -0.273 0.000 0.713 190 K HN 0.243 nan 8.250 nan 0.000 0.442 191 K N 1.294 121.668 120.400 -0.044 0.000 2.026 191 K HA -0.158 4.162 4.320 0.001 0.000 0.208 191 K C 1.935 178.578 176.600 0.073 0.000 1.048 191 K CA 1.302 57.598 56.287 0.015 0.000 0.929 191 K CB 0.146 32.636 32.500 -0.017 0.000 0.713 191 K HN -0.125 nan 8.250 nan 0.000 0.439 192 K N 0.958 121.382 120.400 0.041 0.000 2.113 192 K HA -0.188 4.132 4.320 0.001 0.000 0.208 192 K C 2.130 178.766 176.600 0.060 0.000 1.047 192 K CA 1.033 57.360 56.287 0.067 0.000 0.928 192 K CB -0.532 31.996 32.500 0.045 0.000 0.716 192 K HN 0.213 nan 8.250 nan 0.000 0.446 193 L N 0.028 121.280 121.223 0.049 0.000 2.005 193 L HA -0.174 4.166 4.340 0.001 0.000 0.207 193 L C 2.322 179.169 176.870 -0.039 0.000 1.072 193 L CA 1.639 56.461 54.840 -0.030 0.000 0.744 193 L CB -0.936 41.086 42.059 -0.062 0.000 0.895 193 L HN 0.135 nan 8.230 nan 0.000 0.433 194 Y N -0.206 120.052 120.300 -0.071 0.000 2.114 194 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 194 Y C 2.332 178.185 175.900 -0.078 0.000 1.165 194 Y CA 2.274 60.340 58.100 -0.055 0.000 1.148 194 Y CB -0.247 38.200 38.460 -0.021 0.000 0.972 194 Y HN 0.211 nan 8.280 nan 0.000 0.504 195 L N -1.608 119.672 121.223 0.096 0.000 2.083 195 L HA -0.277 4.063 4.340 0.001 0.000 0.209 195 L C 2.770 179.442 176.870 -0.329 0.000 1.083 195 L CA 1.203 56.006 54.840 -0.063 0.000 0.752 195 L CB -0.825 41.277 42.059 0.072 0.000 0.899 195 L HN 0.403 nan 8.230 nan 0.000 0.433 196 C N 0.088 119.261 119.300 -0.211 0.000 2.440 196 C HA -0.094 4.366 4.460 0.001 0.000 0.278 196 C C 2.733 177.518 174.990 -0.342 0.000 1.295 196 C CA 0.486 59.325 59.018 -0.298 0.000 1.738 196 C CB -0.670 26.975 27.740 -0.158 0.000 1.987 196 C HN 0.413 nan 8.230 nan 0.000 0.492 197 L N -0.109 120.957 121.223 -0.262 0.000 2.056 197 L HA -0.139 4.201 4.340 0.001 0.000 0.207 197 L C 2.820 179.548 176.870 -0.237 0.000 1.078 197 L CA 1.219 55.940 54.840 -0.198 0.000 0.749 197 L CB -0.607 41.329 42.059 -0.205 0.000 0.901 197 L HN 0.323 nan 8.230 nan 0.000 0.433 198 M N -0.837 118.563 119.600 -0.335 0.000 2.117 198 M HA -0.213 4.268 4.480 0.001 0.000 0.262 198 M C 2.630 178.707 176.300 -0.372 0.000 1.065 198 M CA 1.651 56.786 55.300 -0.275 0.000 1.114 198 M CB -0.954 31.513 32.600 -0.221 0.000 1.361 198 M HN 0.219 nan 8.290 nan 0.000 0.408 199 S N -0.030 115.374 115.700 -0.494 0.000 2.368 199 S HA -0.092 4.378 4.470 0.001 0.000 0.225 199 S C 1.905 176.290 174.600 -0.358 0.000 1.030 199 S CA 1.300 59.172 58.200 -0.547 0.000 0.999 199 S CB -0.121 62.619 63.200 -0.766 0.000 0.844 199 S HN 0.284 nan 8.310 nan 0.000 0.459 200 V N 2.980 122.733 119.914 -0.269 0.000 2.515 200 V HA -0.119 4.001 4.120 0.001 0.000 0.250 200 V C 2.544 178.647 176.094 0.014 0.000 1.058 200 V CA 1.837 64.096 62.300 -0.069 0.000 1.064 200 V CB -0.901 30.967 31.823 0.075 0.000 0.675 200 V HN 0.623 nan 8.190 nan 0.000 0.461 201 N N 0.841 119.515 118.700 -0.042 0.000 2.084 201 N HA -0.172 4.568 4.740 0.001 0.000 0.190 201 N C 1.882 177.373 175.510 -0.033 0.000 1.030 201 N CA 1.724 54.788 53.050 0.023 0.000 0.849 201 N CB 0.017 38.536 38.487 0.054 0.000 1.012 201 N HN 0.446 nan 8.380 nan 0.000 0.423 202 A N 1.780 124.403 122.820 -0.327 0.000 1.972 202 A HA -0.079 4.242 4.320 0.001 0.000 0.219 202 A C 2.370 179.848 177.584 -0.178 0.000 1.169 202 A CA 0.725 52.459 52.037 -0.506 0.000 0.635 202 A CB -0.687 17.639 19.000 -1.124 0.000 0.810 202 A HN 0.438 nan 8.150 nan 0.000 0.446 203 L N -0.490 120.664 121.223 -0.116 0.000 1.994 203 L HA -0.182 4.159 4.340 0.001 0.000 0.208 203 L C 2.355 179.272 176.870 0.078 0.000 1.071 203 L CA 2.105 56.936 54.840 -0.014 0.000 0.745 203 L CB -0.309 41.755 42.059 0.008 0.000 0.892 203 L HN 0.485 nan 8.230 nan 0.000 0.431 204 E N -0.489 119.803 120.200 0.153 0.000 2.299 204 E HA -0.060 4.290 4.350 0.001 0.000 0.193 204 E C 1.971 178.749 176.600 0.297 0.000 0.998 204 E CA 0.711 57.271 56.400 0.267 0.000 0.851 204 E CB 0.056 29.970 29.700 0.357 0.000 0.795 204 E HN 0.634 nan 8.360 nan 0.000 0.492 205 A N 1.176 124.097 122.820 0.169 0.000 1.984 205 A HA 0.033 4.354 4.320 0.001 0.000 0.214 205 A C 2.102 179.693 177.584 0.012 0.000 1.173 205 A CA 0.694 52.769 52.037 0.062 0.000 0.673 205 A CB -0.152 18.900 19.000 0.086 0.000 0.830 205 A HN 0.332 nan 8.150 nan 0.000 0.453 206 I N -5.185 115.436 120.570 0.084 0.000 3.873 206 I HA 0.230 4.401 4.170 0.001 0.000 0.284 206 I C 2.035 178.204 176.117 0.087 0.000 1.186 206 I CA 0.007 61.349 61.300 0.070 0.000 1.362 206 I CB -0.216 37.824 38.000 0.067 0.000 1.432 206 I HN -0.025 nan 8.210 nan 0.000 0.454 207 R N 2.187 122.720 120.500 0.055 0.000 2.083 207 R HA -0.071 4.270 4.340 0.001 0.000 0.237 207 R C 2.518 178.808 176.300 -0.015 0.000 1.137 207 R CA 2.031 58.163 56.100 0.054 0.000 0.951 207 R CB -0.622 29.726 30.300 0.080 0.000 0.851 207 R HN 0.587 nan 8.270 nan 0.000 0.434 208 A N 0.376 123.143 122.820 -0.090 0.000 1.902 208 A HA -0.171 4.150 4.320 0.001 0.000 0.217 208 A C 1.861 178.832 177.584 -1.022 0.000 1.181 208 A CA 1.191 52.941 52.037 -0.480 0.000 0.623 208 A CB -0.679 18.114 19.000 -0.344 0.000 0.818 208 A HN 0.308 nan 8.150 nan 0.000 0.443 209 Y N -0.123 119.860 120.300 -0.529 0.000 2.274 209 Y HA -0.142 4.409 4.550 0.001 0.000 0.290 209 Y C 2.576 178.551 175.900 0.124 0.000 1.145 209 Y CA 1.256 59.266 58.100 -0.149 0.000 1.203 209 Y CB -0.570 37.995 38.460 0.174 0.000 0.984 209 Y HN 0.101 nan 8.280 nan 0.000 0.533 210 V N -0.399 119.639 119.914 0.205 0.000 2.407 210 V HA -0.285 3.835 4.120 0.001 0.000 0.248 210 V C 2.405 178.594 176.094 0.159 0.000 1.055 210 V CA 2.023 64.489 62.300 0.275 0.000 1.049 210 V CB -1.073 30.857 31.823 0.179 0.000 0.662 210 V HN 0.568 nan 8.190 nan 0.000 0.455 211 S N 0.001 115.690 115.700 -0.019 0.000 2.402 211 S HA -0.152 4.318 4.470 0.001 0.000 0.229 211 S C 1.923 176.539 174.600 0.027 0.000 1.021 211 S CA 1.178 59.365 58.200 -0.022 0.000 0.974 211 S CB -0.606 62.540 63.200 -0.090 0.000 0.800 211 S HN 0.408 nan 8.310 nan 0.000 0.484 212 F N 2.810 122.729 119.950 -0.053 0.000 2.134 212 F HA 0.180 4.707 4.527 0.000 0.000 0.299 212 F C 2.959 178.657 175.800 -0.169 0.000 1.097 212 F CA -0.073 57.770 58.000 -0.260 0.000 1.264 212 F CB -1.531 37.394 39.000 -0.124 0.000 1.001 212 F HN 0.343 nan 8.300 nan 0.000 0.479 213 A N -0.540 122.439 122.820 0.266 0.000 1.883 213 A HA -0.220 4.101 4.320 0.001 0.000 0.217 213 A C 2.441 180.176 177.584 0.252 0.000 1.186 213 A CA 1.947 54.107 52.037 0.205 0.000 0.624 213 A CB -1.510 17.489 19.000 -0.003 0.000 0.822 213 A HN 0.469 nan 8.150 nan 0.000 0.444 214 C N -0.715 118.711 119.300 0.209 0.000 2.413 214 C HA -0.076 4.384 4.460 0.001 0.000 0.276 214 C C 3.300 178.427 174.990 0.228 0.000 1.248 214 C CA 1.409 60.562 59.018 0.226 0.000 1.742 214 C CB -1.291 26.576 27.740 0.212 0.000 2.017 214 C HN 0.630 nan 8.230 nan 0.000 0.481 215 S N 0.569 116.325 115.700 0.093 0.000 2.368 215 S HA -0.060 4.411 4.470 0.001 0.000 0.224 215 S C 1.318 175.921 174.600 0.005 0.000 1.029 215 S CA 1.333 59.559 58.200 0.042 0.000 0.988 215 S CB -0.378 62.660 63.200 -0.269 0.000 0.838 215 S HN 0.551 nan 8.310 nan 0.000 0.462 216 F N 1.762 121.729 119.950 0.028 0.000 2.661 216 F HA 0.278 4.805 4.527 0.001 0.000 0.298 216 F C 2.274 177.903 175.800 -0.286 0.000 1.137 216 F CA -0.332 57.479 58.000 -0.315 0.000 1.454 216 F CB -1.017 37.785 39.000 -0.330 0.000 1.103 216 F HN 0.158 nan 8.300 nan 0.000 0.577 217 A N -0.365 122.500 122.820 0.074 0.000 1.930 217 A HA -0.137 4.183 4.320 0.001 0.000 0.217 217 A C 1.969 179.355 177.584 -0.330 0.000 1.175 217 A CA 1.282 53.179 52.037 -0.233 0.000 0.627 217 A CB -1.108 17.821 19.000 -0.119 0.000 0.815 217 A HN 0.279 nan 8.150 nan 0.000 0.443 218 F N 0.087 119.995 119.950 -0.071 0.000 2.163 218 F HA 0.003 4.531 4.527 0.001 0.000 0.297 218 F C 2.762 178.476 175.800 -0.143 0.000 1.094 218 F CA 0.862 58.816 58.000 -0.075 0.000 1.290 218 F CB -0.535 38.463 39.000 -0.004 0.000 1.017 218 F HN 0.245 nan 8.300 nan 0.000 0.483 219 A N -0.243 122.538 122.820 -0.066 0.000 1.933 219 A HA -0.164 4.156 4.320 0.001 0.000 0.218 219 A C 2.188 179.705 177.584 -0.111 0.000 1.175 219 A CA 1.520 53.412 52.037 -0.242 0.000 0.628 219 A CB -0.537 17.910 19.000 -0.922 0.000 0.814 219 A HN 0.243 nan 8.150 nan 0.000 0.444 220 E N 0.067 120.149 120.200 -0.197 0.000 2.160 220 E HA -0.139 4.211 4.350 0.001 0.000 0.195 220 E C 1.421 177.972 176.600 -0.083 0.000 0.991 220 E CA 0.831 57.164 56.400 -0.111 0.000 0.810 220 E CB -0.205 29.200 29.700 -0.492 0.000 0.742 220 E HN 0.592 nan 8.360 nan 0.000 0.466 221 R N 0.776 121.217 120.500 -0.097 0.000 2.449 221 R HA 0.082 4.423 4.340 0.001 0.000 0.262 221 R C -0.214 176.090 176.300 0.006 0.000 1.006 221 R CA -0.039 56.030 56.100 -0.052 0.000 1.104 221 R CB 0.005 30.268 30.300 -0.061 0.000 1.206 221 R HN 0.152 nan 8.270 nan 0.000 0.538 222 E N 0.599 120.820 120.200 0.035 0.000 2.539 222 E HA -0.235 4.115 4.350 0.001 0.000 0.253 222 E C -0.661 175.962 176.600 0.039 0.000 1.145 222 E CA 0.529 56.962 56.400 0.056 0.000 0.738 222 E CB -1.265 28.461 29.700 0.043 0.000 1.308 222 E HN 0.396 nan 8.360 nan 0.000 0.409 223 L N -0.151 121.100 121.223 0.047 0.000 2.333 223 L HA 0.435 4.775 4.340 0.001 0.000 0.269 223 L C 0.720 177.586 176.870 -0.008 0.000 1.010 223 L CA -1.378 53.478 54.840 0.027 0.000 0.818 223 L CB 1.057 43.172 42.059 0.094 0.000 1.306 223 L HN 0.030 nan 8.230 nan 0.000 0.430 224 M N 0.787 120.317 119.600 -0.117 0.000 2.212 224 M HA -0.203 4.278 4.480 0.001 0.000 0.193 224 M C 0.748 177.025 176.300 -0.037 0.000 0.493 224 M CA 0.706 55.901 55.300 -0.175 0.000 0.427 224 M CB -1.921 30.448 32.600 -0.386 0.000 1.120 224 M HN 0.731 nan 8.290 nan 0.000 0.929 225 E N -0.526 119.671 120.200 -0.004 0.000 2.285 225 E HA 0.036 4.386 4.350 0.001 0.000 0.194 225 E C 1.977 178.612 176.600 0.057 0.000 0.997 225 E CA 0.884 57.315 56.400 0.052 0.000 0.845 225 E CB 0.194 29.936 29.700 0.070 0.000 0.782 225 E HN 0.820 nan 8.360 nan 0.000 0.491 226 G N 2.078 110.892 108.800 0.023 0.000 2.404 226 G HA2 -0.292 3.668 3.960 0.001 0.000 0.214 226 G HA3 -0.292 3.668 3.960 0.001 0.000 0.214 226 G C 1.457 176.386 174.900 0.048 0.000 1.189 226 G CA 0.614 45.731 45.100 0.028 0.000 0.789 226 G HN 0.201 nan 8.290 nan 0.000 0.533 227 N N 1.692 120.424 118.700 0.052 0.000 2.104 227 N HA -0.144 4.596 4.740 0.001 0.000 0.190 227 N C 2.476 178.039 175.510 0.087 0.000 1.024 227 N CA 1.646 54.759 53.050 0.106 0.000 0.853 227 N CB -0.323 38.301 38.487 0.229 0.000 1.008 227 N HN 0.223 nan 8.380 nan 0.000 0.424 228 A N 1.438 124.314 122.820 0.092 0.000 1.892 228 A HA -0.178 4.143 4.320 0.001 0.000 0.218 228 A C 2.264 179.980 177.584 0.221 0.000 1.188 228 A CA 1.694 53.818 52.037 0.145 0.000 0.631 228 A CB -0.541 18.508 19.000 0.081 0.000 0.822 228 A HN 0.439 nan 8.150 nan 0.000 0.447 229 K N -0.625 119.859 120.400 0.140 0.000 2.063 229 K HA -0.078 4.242 4.320 0.001 0.000 0.208 229 K C 1.847 178.401 176.600 -0.077 0.000 1.048 229 K CA 1.590 57.915 56.287 0.063 0.000 0.928 229 K CB -0.384 32.135 32.500 0.031 0.000 0.713 229 K HN 0.548 nan 8.250 nan 0.000 0.442 230 I N 1.055 121.580 120.570 -0.074 0.000 2.252 230 I HA -0.258 3.912 4.170 0.001 0.000 0.245 230 I C 2.052 178.018 176.117 -0.251 0.000 1.102 230 I CA 0.822 62.004 61.300 -0.197 0.000 1.385 230 I CB -0.188 37.799 38.000 -0.022 0.000 1.064 230 I HN 0.114 nan 8.210 nan 0.000 0.414 231 I N 0.499 121.002 120.570 -0.112 0.000 2.394 231 I HA -0.244 3.927 4.170 0.001 0.000 0.251 231 I C 2.567 178.589 176.117 -0.160 0.000 1.136 231 I CA 1.348 62.541 61.300 -0.178 0.000 1.425 231 I CB -1.328 36.484 38.000 -0.312 0.000 1.079 231 I HN 0.297 nan 8.210 nan 0.000 0.425 232 R N 0.972 121.509 120.500 0.062 0.000 2.081 232 R HA -0.128 4.212 4.340 0.001 0.000 0.235 232 R C 2.372 178.504 176.300 -0.280 0.000 1.131 232 R CA 1.160 57.277 56.100 0.028 0.000 0.960 232 R CB -0.079 30.254 30.300 0.055 0.000 0.856 232 R HN 0.293 nan 8.270 nan 0.000 0.436 233 L N 0.229 121.154 121.223 -0.496 0.000 2.093 233 L HA -0.155 4.186 4.340 0.001 0.000 0.208 233 L C 2.361 178.917 176.870 -0.524 0.000 1.085 233 L CA 1.069 55.429 54.840 -0.800 0.000 0.755 233 L CB -0.296 40.718 42.059 -1.741 0.000 0.904 233 L HN 0.235 nan 8.230 nan 0.000 0.435 234 I N -0.040 120.264 120.570 -0.442 0.000 2.252 234 I HA -0.248 3.922 4.170 0.001 0.000 0.245 234 I C 2.796 178.760 176.117 -0.255 0.000 1.102 234 I CA 1.089 62.183 61.300 -0.343 0.000 1.385 234 I CB -0.444 37.298 38.000 -0.430 0.000 1.064 234 I HN 0.187 nan 8.210 nan 0.000 0.414 235 A N 0.724 123.247 122.820 -0.496 0.000 1.972 235 A HA -0.237 4.083 4.320 0.001 0.000 0.219 235 A C 2.434 179.925 177.584 -0.156 0.000 1.169 235 A CA 1.595 53.279 52.037 -0.588 0.000 0.635 235 A CB -0.633 17.811 19.000 -0.926 0.000 0.810 235 A HN 0.358 nan 8.150 nan 0.000 0.446 236 R N -0.468 119.935 120.500 -0.161 0.000 2.092 236 R HA -0.144 4.196 4.340 0.001 0.000 0.231 236 R C 1.207 177.566 176.300 0.099 0.000 1.119 236 R CA 1.682 57.728 56.100 -0.090 0.000 0.970 236 R CB -0.236 29.873 30.300 -0.319 0.000 0.864 236 R HN 0.436 nan 8.270 nan 0.000 0.440 237 D N 0.399 120.881 120.400 0.138 0.000 2.103 237 D HA -0.126 4.514 4.640 0.001 0.000 0.199 237 D C 1.796 177.992 176.300 -0.174 0.000 0.978 237 D CA 0.914 55.029 54.000 0.192 0.000 0.829 237 D CB -0.103 40.970 40.800 0.456 0.000 0.981 237 D HN 0.177 nan 8.370 nan 0.000 0.464 238 E N 0.968 121.160 120.200 -0.014 0.000 2.118 238 E HA -0.133 4.217 4.350 0.001 0.000 0.195 238 E C 2.061 178.814 176.600 0.254 0.000 0.992 238 E CA 0.766 57.245 56.400 0.131 0.000 0.804 238 E CB -0.369 29.595 29.700 0.441 0.000 0.741 238 E HN 0.215 nan 8.360 nan 0.000 0.458 239 A N 1.162 124.147 122.820 0.275 0.000 1.917 239 A HA -0.184 4.136 4.320 0.001 0.000 0.219 239 A C 2.396 180.114 177.584 0.224 0.000 1.182 239 A CA 1.349 53.563 52.037 0.295 0.000 0.633 239 A CB -0.718 18.435 19.000 0.255 0.000 0.819 239 A HN 0.211 nan 8.150 nan 0.000 0.448 240 L N -1.676 119.676 121.223 0.215 0.000 2.027 240 L HA -0.193 4.148 4.340 0.001 0.000 0.206 240 L C 2.574 179.625 176.870 0.301 0.000 1.074 240 L CA 1.708 56.681 54.840 0.221 0.000 0.745 240 L CB -1.005 41.246 42.059 0.320 0.000 0.898 240 L HN 0.559 nan 8.230 nan 0.000 0.433 241 H N -0.269 118.944 119.070 0.240 0.000 2.352 241 H HA -0.244 4.312 4.556 0.001 0.000 0.299 241 H C 2.362 177.669 175.328 -0.035 0.000 1.097 241 H CA 1.383 57.418 56.048 -0.022 0.000 1.311 241 H CB 0.012 29.791 29.762 0.028 0.000 1.377 241 H HN 0.274 nan 8.280 nan 0.000 0.504 242 L N 0.592 121.959 121.223 0.240 0.000 2.017 242 L HA -0.188 4.152 4.340 0.001 0.000 0.208 242 L C 2.198 179.143 176.870 0.124 0.000 1.073 242 L CA 1.607 56.553 54.840 0.176 0.000 0.745 242 L CB -0.394 41.783 42.059 0.196 0.000 0.894 242 L HN 0.211 nan 8.230 nan 0.000 0.432 243 T N -0.182 114.446 114.554 0.124 0.000 2.720 243 T HA -0.142 4.208 4.350 0.001 0.000 0.268 243 T C 1.662 176.447 174.700 0.141 0.000 1.037 243 T CA 1.280 63.457 62.100 0.128 0.000 1.144 243 T CB -0.849 68.051 68.868 0.054 0.000 0.864 243 T HN 0.670 nan 8.240 nan 0.000 0.444 244 G N 1.684 110.514 108.800 0.049 0.000 2.459 244 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 244 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 244 G C 1.868 176.896 174.900 0.213 0.000 1.183 244 G CA 1.870 47.032 45.100 0.104 0.000 0.776 244 G HN 0.618 nan 8.290 nan 0.000 0.552 245 T N -1.321 113.296 114.554 0.104 0.000 2.867 245 T HA -0.056 4.295 4.350 0.001 0.000 0.268 245 T C 2.242 177.010 174.700 0.114 0.000 1.057 245 T CA 1.523 63.697 62.100 0.124 0.000 1.136 245 T CB -0.318 68.606 68.868 0.093 0.000 0.874 245 T HN 0.420 nan 8.240 nan 0.000 0.466 246 Q N 0.194 120.052 119.800 0.096 0.000 2.061 246 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 246 Q C 2.465 178.459 176.000 -0.010 0.000 0.984 246 Q CA 1.677 57.495 55.803 0.026 0.000 0.846 246 Q CB -0.329 28.403 28.738 -0.010 0.000 0.902 246 Q HN 0.719 nan 8.270 nan 0.000 0.421 247 H N -0.072 118.992 119.070 -0.011 0.000 2.353 247 H HA -0.063 4.493 4.556 0.001 0.000 0.300 247 H C 2.176 177.519 175.328 0.025 0.000 1.090 247 H CA 1.290 57.304 56.048 -0.057 0.000 1.327 247 H CB -0.016 29.631 29.762 -0.192 0.000 1.383 247 H HN 0.287 nan 8.280 nan 0.000 0.508 248 M N 0.245 120.014 119.600 0.282 0.000 2.065 248 M HA -0.189 4.291 4.480 0.001 0.000 0.259 248 M C 2.524 178.929 176.300 0.175 0.000 1.069 248 M CA 1.492 56.972 55.300 0.301 0.000 1.110 248 M CB -0.268 32.541 32.600 0.348 0.000 1.328 248 M HN 0.142 nan 8.290 nan 0.000 0.405 249 L N -0.124 121.147 121.223 0.080 0.000 1.994 249 L HA -0.248 4.092 4.340 0.001 0.000 0.208 249 L C 2.211 179.133 176.870 0.087 0.000 1.071 249 L CA 1.058 55.899 54.840 0.003 0.000 0.745 249 L CB -0.880 41.119 42.059 -0.101 0.000 0.892 249 L HN 0.347 nan 8.230 nan 0.000 0.431 250 N N 0.046 118.760 118.700 0.025 0.000 2.223 250 N HA -0.136 4.604 4.740 0.001 0.000 0.185 250 N C 1.913 177.436 175.510 0.021 0.000 1.016 250 N CA 1.187 54.239 53.050 0.003 0.000 0.863 250 N CB -0.243 38.187 38.487 -0.096 0.000 0.983 250 N HN 0.318 nan 8.380 nan 0.000 0.429 251 L N 0.318 121.548 121.223 0.011 0.000 2.109 251 L HA -0.023 4.317 4.340 0.001 0.000 0.207 251 L C 2.175 179.096 176.870 0.086 0.000 1.086 251 L CA 0.551 55.383 54.840 -0.012 0.000 0.760 251 L CB -0.265 41.694 42.059 -0.166 0.000 0.910 251 L HN 0.111 nan 8.230 nan 0.000 0.437 252 L N -0.039 121.285 121.223 0.168 0.000 2.072 252 L HA -0.161 4.180 4.340 0.001 0.000 0.205 252 L C 2.843 179.838 176.870 0.208 0.000 1.079 252 L CA 1.245 56.235 54.840 0.249 0.000 0.752 252 L CB -0.417 41.871 42.059 0.381 0.000 0.906 252 L HN 0.372 nan 8.230 nan 0.000 0.436 253 R N -0.237 120.394 120.500 0.218 0.000 2.200 253 R HA -0.042 4.298 4.340 0.001 0.000 0.208 253 R C 2.158 178.495 176.300 0.063 0.000 1.033 253 R CA 1.169 57.341 56.100 0.120 0.000 1.000 253 R CB -0.527 29.868 30.300 0.158 0.000 0.906 253 R HN 0.292 nan 8.270 nan 0.000 0.462 254 S N -0.202 115.538 115.700 0.066 0.000 2.481 254 S HA 0.106 4.576 4.470 0.001 0.000 0.231 254 S C 1.637 176.266 174.600 0.049 0.000 0.996 254 S CA 0.474 58.701 58.200 0.044 0.000 0.942 254 S CB -0.032 63.190 63.200 0.037 0.000 0.768 254 S HN 0.681 nan 8.310 nan 0.000 0.520 255 G N 0.630 109.469 108.800 0.065 0.000 2.176 255 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 255 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 255 G C 1.008 175.959 174.900 0.085 0.000 0.979 255 G CA 0.303 45.443 45.100 0.066 0.000 0.641 255 G HN 1.191 nan 8.290 nan 0.000 0.530 256 A N -0.040 122.841 122.820 0.102 0.000 1.929 256 A HA 0.222 4.542 4.320 0.001 0.000 0.216 256 A C 1.865 179.554 177.584 0.175 0.000 1.176 256 A CA 2.414 54.528 52.037 0.129 0.000 0.628 256 A CB -0.307 18.783 19.000 0.149 0.000 0.816 256 A HN 0.520 nan 8.150 nan 0.000 0.444 257 D N -0.850 119.674 120.400 0.206 0.000 2.146 257 D HA -0.013 4.627 4.640 0.001 0.000 0.209 257 D C -0.112 176.308 176.300 0.200 0.000 0.973 257 D CA 1.225 55.380 54.000 0.258 0.000 0.860 257 D CB 0.134 41.102 40.800 0.279 0.000 1.015 257 D HN 0.320 nan 8.370 nan 0.000 0.465 258 D N -1.742 118.763 120.400 0.176 0.000 2.476 258 D HA 0.258 4.898 4.640 0.001 0.000 0.251 258 D C -2.157 174.204 176.300 0.102 0.000 1.291 258 D CA -1.889 52.201 54.000 0.149 0.000 0.939 258 D CB 1.918 42.832 40.800 0.191 0.000 1.221 258 D HN -0.180 nan 8.370 nan 0.000 0.567 259 P HA -0.189 nan 4.420 nan 0.000 0.216 259 P C 1.033 178.348 177.300 0.025 0.000 1.154 259 P CA 1.016 64.144 63.100 0.047 0.000 0.865 259 P CB 0.313 32.038 31.700 0.040 0.000 0.789 260 E N -1.263 118.951 120.200 0.023 0.000 2.110 260 E HA -0.219 4.131 4.350 0.001 0.000 0.193 260 E C 1.898 178.485 176.600 -0.023 0.000 0.988 260 E CA 1.071 57.466 56.400 -0.007 0.000 0.804 260 E CB -0.374 29.316 29.700 -0.017 0.000 0.745 260 E HN 0.014 nan 8.360 nan 0.000 0.458 261 M N 0.482 120.089 119.600 0.011 0.000 2.175 261 M HA -0.001 4.479 4.480 0.001 0.000 0.264 261 M C 1.950 178.217 176.300 -0.055 0.000 1.063 261 M CA 1.623 56.924 55.300 0.001 0.000 1.119 261 M CB -0.239 32.428 32.600 0.113 0.000 1.377 261 M HN 0.168 nan 8.290 nan 0.000 0.415 262 A N -0.086 122.727 122.820 -0.013 0.000 1.908 262 A HA -0.217 4.103 4.320 0.001 0.000 0.218 262 A C 1.993 179.534 177.584 -0.071 0.000 1.181 262 A CA 2.112 54.132 52.037 -0.028 0.000 0.627 262 A CB -0.862 18.142 19.000 0.007 0.000 0.818 262 A HN 0.684 nan 8.150 nan 0.000 0.445 263 E N -0.219 119.944 120.200 -0.062 0.000 2.047 263 E HA -0.134 4.216 4.350 0.001 0.000 0.191 263 E C 1.927 178.462 176.600 -0.109 0.000 0.987 263 E CA 1.235 57.593 56.400 -0.069 0.000 0.799 263 E CB -0.358 29.311 29.700 -0.051 0.000 0.752 263 E HN 0.695 nan 8.360 nan 0.000 0.449 264 I N 1.579 122.068 120.570 -0.135 0.000 2.208 264 I HA -0.303 3.867 4.170 0.001 0.000 0.245 264 I C 2.647 178.591 176.117 -0.288 0.000 1.097 264 I CA 1.052 62.245 61.300 -0.179 0.000 1.363 264 I CB -0.455 37.441 38.000 -0.174 0.000 1.051 264 I HN 0.090 nan 8.210 nan 0.000 0.413 265 A N 0.486 123.040 122.820 -0.442 0.000 1.883 265 A HA -0.286 4.035 4.320 0.001 0.000 0.217 265 A C 2.216 179.632 177.584 -0.280 0.000 1.186 265 A CA 2.172 53.819 52.037 -0.650 0.000 0.624 265 A CB -0.614 17.986 19.000 -0.667 0.000 0.822 265 A HN 0.408 nan 8.150 nan 0.000 0.444 266 E N 0.628 120.725 120.200 -0.171 0.000 2.038 266 E HA -0.240 4.110 4.350 0.001 0.000 0.195 266 E C 2.051 178.604 176.600 -0.078 0.000 1.000 266 E CA 2.014 58.358 56.400 -0.094 0.000 0.803 266 E CB -0.381 29.277 29.700 -0.070 0.000 0.750 266 E HN 0.818 nan 8.360 nan 0.000 0.448 267 E N -0.516 119.633 120.200 -0.084 0.000 2.150 267 E HA -0.166 4.184 4.350 0.001 0.000 0.193 267 E C 1.817 178.389 176.600 -0.047 0.000 0.985 267 E CA 1.387 57.751 56.400 -0.060 0.000 0.814 267 E CB -0.518 29.148 29.700 -0.057 0.000 0.752 267 E HN 0.486 nan 8.360 nan 0.000 0.466 268 C N 0.195 119.459 119.300 -0.061 0.000 2.693 268 C HA 0.399 4.859 4.460 0.001 0.000 0.286 268 C C 2.112 177.116 174.990 0.023 0.000 1.277 268 C CA -0.823 58.186 59.018 -0.015 0.000 1.705 268 C CB -0.838 26.897 27.740 -0.008 0.000 1.879 268 C HN 0.271 nan 8.230 nan 0.000 0.607 269 K N 1.413 121.814 120.400 0.002 0.000 2.074 269 K HA -0.292 4.028 4.320 0.001 0.000 0.209 269 K C 2.302 178.953 176.600 0.084 0.000 1.048 269 K CA 2.050 58.364 56.287 0.045 0.000 0.926 269 K CB -0.246 32.259 32.500 0.007 0.000 0.713 269 K HN 0.693 nan 8.250 nan 0.000 0.444 270 Q N 0.361 120.188 119.800 0.045 0.000 2.167 270 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 270 Q C 1.888 177.963 176.000 0.126 0.000 0.970 270 Q CA 1.467 57.301 55.803 0.052 0.000 0.855 270 Q CB 0.096 28.828 28.738 -0.011 0.000 0.911 270 Q HN 0.386 nan 8.270 nan 0.000 0.438 271 E N -0.678 119.584 120.200 0.103 0.000 2.077 271 E HA -0.195 4.156 4.350 0.001 0.000 0.193 271 E C 1.906 178.597 176.600 0.151 0.000 0.989 271 E CA 1.261 57.731 56.400 0.118 0.000 0.800 271 E CB -0.052 29.707 29.700 0.098 0.000 0.746 271 E HN 0.440 nan 8.360 nan 0.000 0.452 272 C N 0.192 119.592 119.300 0.167 0.000 2.429 272 C HA -0.151 4.309 4.460 0.001 0.000 0.277 272 C C 2.490 177.620 174.990 0.233 0.000 1.262 272 C CA 0.962 60.094 59.018 0.191 0.000 1.733 272 C CB -1.144 26.739 27.740 0.239 0.000 2.010 272 C HN 0.606 nan 8.230 nan 0.000 0.483 273 Y N 2.114 122.470 120.300 0.093 0.000 2.165 273 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 273 Y C 2.151 178.098 175.900 0.079 0.000 1.155 273 Y CA 2.153 60.289 58.100 0.060 0.000 1.164 273 Y CB -0.485 37.972 38.460 -0.004 0.000 0.978 273 Y HN 0.361 nan 8.280 nan 0.000 0.513 274 D N 0.288 120.850 120.400 0.270 0.000 2.144 274 D HA -0.148 4.492 4.640 0.001 0.000 0.200 274 D C 2.154 178.505 176.300 0.085 0.000 0.978 274 D CA 1.721 55.822 54.000 0.169 0.000 0.833 274 D CB -0.456 40.446 40.800 0.171 0.000 0.961 274 D HN 0.537 nan 8.370 nan 0.000 0.470 275 L N -1.563 119.713 121.223 0.088 0.000 2.109 275 L HA 0.021 4.361 4.340 0.001 0.000 0.207 275 L C 2.133 178.983 176.870 -0.034 0.000 1.086 275 L CA 1.358 56.219 54.840 0.035 0.000 0.760 275 L CB -1.089 40.962 42.059 -0.014 0.000 0.910 275 L HN -0.207 nan 8.230 nan 0.000 0.437 276 F N 0.319 120.203 119.950 -0.110 0.000 2.113 276 F HA -0.114 4.413 4.527 0.001 0.000 0.297 276 F C 2.387 178.095 175.800 -0.153 0.000 1.103 276 F CA 1.893 59.805 58.000 -0.145 0.000 1.248 276 F CB -0.389 38.491 39.000 -0.200 0.000 0.999 276 F HN -0.094 nan 8.300 nan 0.000 0.475 277 V N -0.159 119.738 119.914 -0.029 0.000 2.407 277 V HA -0.343 3.777 4.120 0.001 0.000 0.248 277 V C 2.316 178.431 176.094 0.035 0.000 1.055 277 V CA 2.191 64.439 62.300 -0.086 0.000 1.049 277 V CB -0.789 30.887 31.823 -0.245 0.000 0.662 277 V HN 0.404 nan 8.190 nan 0.000 0.455 278 Q N -0.145 119.674 119.800 0.032 0.000 2.084 278 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 278 Q C 2.278 178.306 176.000 0.047 0.000 0.978 278 Q CA 1.894 57.728 55.803 0.051 0.000 0.844 278 Q CB -0.265 28.506 28.738 0.054 0.000 0.898 278 Q HN 0.639 nan 8.270 nan 0.000 0.426 279 A N 0.856 123.682 122.820 0.010 0.000 1.883 279 A HA -0.162 4.158 4.320 0.001 0.000 0.217 279 A C 2.302 179.910 177.584 0.040 0.000 1.186 279 A CA 1.837 53.866 52.037 -0.013 0.000 0.624 279 A CB -1.096 17.826 19.000 -0.129 0.000 0.822 279 A HN 0.564 nan 8.150 nan 0.000 0.444 280 A N -1.206 121.671 122.820 0.096 0.000 1.972 280 A HA -0.187 4.133 4.320 0.001 0.000 0.219 280 A C 2.133 179.800 177.584 0.139 0.000 1.169 280 A CA 2.151 54.278 52.037 0.149 0.000 0.635 280 A CB -0.465 18.710 19.000 0.292 0.000 0.810 280 A HN 0.545 nan 8.150 nan 0.000 0.446 281 Q N 0.024 119.908 119.800 0.140 0.000 2.079 281 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 281 Q C 2.072 178.132 176.000 0.100 0.000 0.974 281 Q CA 2.220 58.099 55.803 0.127 0.000 0.840 281 Q CB -0.452 28.355 28.738 0.115 0.000 0.898 281 Q HN 0.764 nan 8.270 nan 0.000 0.430 282 Q N -0.409 119.438 119.800 0.079 0.000 2.119 282 Q HA -0.148 4.192 4.340 0.001 0.000 0.201 282 Q C 1.906 177.954 176.000 0.080 0.000 0.972 282 Q CA 1.270 57.114 55.803 0.068 0.000 0.847 282 Q CB -0.006 28.754 28.738 0.036 0.000 0.903 282 Q HN 0.380 nan 8.270 nan 0.000 0.433 283 E N 1.158 121.395 120.200 0.061 0.000 2.077 283 E HA -0.153 4.197 4.350 0.001 0.000 0.193 283 E C 1.783 178.487 176.600 0.174 0.000 0.989 283 E CA 1.073 57.517 56.400 0.072 0.000 0.800 283 E CB -0.033 29.698 29.700 0.052 0.000 0.746 283 E HN 0.342 nan 8.360 nan 0.000 0.452 284 K N 0.699 121.181 120.400 0.137 0.000 2.026 284 K HA -0.127 4.193 4.320 0.001 0.000 0.208 284 K C 1.787 178.485 176.600 0.163 0.000 1.048 284 K CA 1.355 57.724 56.287 0.136 0.000 0.929 284 K CB -0.066 32.487 32.500 0.089 0.000 0.713 284 K HN 0.050 nan 8.250 nan 0.000 0.439 285 D N 0.298 120.790 120.400 0.153 0.000 2.149 285 D HA -0.230 4.411 4.640 0.001 0.000 0.198 285 D C 1.541 177.959 176.300 0.196 0.000 0.990 285 D CA 0.771 54.859 54.000 0.148 0.000 0.839 285 D CB -0.320 40.550 40.800 0.116 0.000 0.948 285 D HN 0.406 nan 8.370 nan 0.000 0.460 286 W N 2.174 123.485 121.300 0.019 0.000 2.355 286 W HA -0.173 4.487 4.660 0.000 0.000 0.309 286 W C 2.163 178.743 176.519 0.102 0.000 1.206 286 W CA 1.816 59.164 57.345 0.005 0.000 1.284 286 W CB -0.285 29.096 29.460 -0.131 0.000 1.145 286 W HN -0.022 nan 8.180 nan 0.000 0.502 287 A N 1.203 124.195 122.820 0.286 0.000 1.892 287 A HA -0.287 4.034 4.320 0.001 0.000 0.218 287 A C 1.731 179.474 177.584 0.265 0.000 1.188 287 A CA 2.251 54.472 52.037 0.307 0.000 0.631 287 A CB -1.293 17.915 19.000 0.346 0.000 0.822 287 A HN 0.325 nan 8.150 nan 0.000 0.447 288 D N -2.012 118.502 120.400 0.191 0.000 2.190 288 D HA -0.182 4.458 4.640 0.001 0.000 0.200 288 D C 1.603 177.975 176.300 0.120 0.000 0.992 288 D CA 1.614 55.707 54.000 0.155 0.000 0.854 288 D CB -0.222 40.653 40.800 0.126 0.000 0.936 288 D HN 0.650 nan 8.370 nan 0.000 0.462 289 Y N 0.945 121.189 120.300 -0.094 0.000 2.314 289 Y HA 0.043 4.593 4.550 0.000 0.000 0.294 289 Y C 2.335 178.083 175.900 -0.253 0.000 1.119 289 Y CA 0.463 58.452 58.100 -0.186 0.000 1.179 289 Y CB -0.257 38.028 38.460 -0.292 0.000 1.025 289 Y HN -0.140 nan 8.280 nan 0.000 0.541 290 L N -1.065 119.922 121.223 -0.393 0.000 2.043 290 L HA -0.252 4.088 4.340 0.001 0.000 0.212 290 L C 0.898 177.445 176.870 -0.538 0.000 1.075 290 L CA 1.553 56.011 54.840 -0.636 0.000 0.752 290 L CB -0.410 41.107 42.059 -0.904 0.000 0.891 290 L HN 0.187 nan 8.230 nan 0.000 0.432 291 F N -0.943 118.964 119.950 -0.072 0.000 2.750 291 F HA 0.168 4.695 4.527 0.001 0.000 0.297 291 F C 1.898 177.641 175.800 -0.095 0.000 1.138 291 F CA -0.504 57.474 58.000 -0.037 0.000 1.346 291 F CB -0.419 38.571 39.000 -0.016 0.000 0.965 291 F HN 0.001 nan 8.300 nan 0.000 0.514 292 R N 0.787 121.252 120.500 -0.058 0.000 2.070 292 R HA -0.132 4.209 4.340 0.001 0.000 0.232 292 R C 0.646 176.875 176.300 -0.119 0.000 1.138 292 R CA 1.966 57.993 56.100 -0.121 0.000 0.936 292 R CB -0.964 29.163 30.300 -0.288 0.000 0.839 292 R HN 0.288 nan 8.270 nan 0.000 0.429 293 D N 0.552 120.853 120.400 -0.165 0.000 2.889 293 D HA 0.222 4.862 4.640 0.001 0.000 0.243 293 D C -0.060 176.151 176.300 -0.148 0.000 1.270 293 D CA 0.224 54.136 54.000 -0.147 0.000 0.838 293 D CB 0.418 41.113 40.800 -0.175 0.000 1.040 293 D HN 0.543 nan 8.370 nan 0.000 0.480 294 G N 0.169 108.882 108.800 -0.144 0.000 2.760 294 G HA2 0.152 4.113 3.960 0.001 0.000 0.540 294 G HA3 0.152 4.113 3.960 0.001 0.000 0.540 294 G C -0.375 174.518 174.900 -0.012 0.000 1.476 294 G CA -0.388 44.514 45.100 -0.331 0.000 0.949 294 G HN 0.433 nan 8.290 nan 0.000 0.633 295 S N 2.433 118.151 115.700 0.031 0.000 2.686 295 S HA 0.852 5.323 4.470 0.001 0.000 0.270 295 S C 0.586 175.390 174.600 0.341 0.000 1.194 295 S CA -0.475 57.892 58.200 0.279 0.000 0.990 295 S CB 1.770 64.985 63.200 0.024 0.000 1.029 295 S HN 1.119 nan 8.310 nan 0.000 0.560 296 M N 0.680 120.492 119.600 0.353 0.000 2.578 296 M HA 0.495 4.976 4.480 0.001 0.000 0.321 296 M C -1.220 175.122 176.300 0.070 0.000 1.182 296 M CA -0.926 54.517 55.300 0.238 0.000 0.965 296 M CB 1.388 34.120 32.600 0.221 0.000 1.694 296 M HN 0.692 nan 8.290 nan 0.000 0.461 297 I N 3.530 124.108 120.570 0.013 0.000 2.460 297 I HA 0.141 4.311 4.170 0.001 0.000 0.297 297 I C 0.966 177.027 176.117 -0.092 0.000 1.139 297 I CA 0.721 61.999 61.300 -0.035 0.000 1.340 297 I CB -0.604 37.372 38.000 -0.040 0.000 1.444 297 I HN 1.087 nan 8.210 nan 0.000 0.557 298 G N 5.038 113.801 108.800 -0.061 0.000 2.192 298 G HA2 -0.177 3.783 3.960 0.001 0.000 0.193 298 G HA3 -0.177 3.783 3.960 0.001 0.000 0.193 298 G C -0.549 174.375 174.900 0.039 0.000 0.999 298 G CA -0.518 44.545 45.100 -0.062 0.000 0.659 298 G HN 0.467 nan 8.290 nan 0.000 0.503 299 L N 1.496 122.728 121.223 0.015 0.000 2.639 299 L HA 0.653 4.993 4.340 0.001 0.000 0.264 299 L C -0.832 175.914 176.870 -0.206 0.000 0.948 299 L CA -0.483 54.372 54.840 0.025 0.000 0.912 299 L CB 1.383 43.541 42.059 0.165 0.000 1.294 299 L HN 0.504 nan 8.230 nan 0.000 0.412 300 N N 2.894 121.336 118.700 -0.431 0.000 2.577 300 N HA 0.511 5.252 4.740 0.001 0.000 0.285 300 N C 0.394 175.317 175.510 -0.978 0.000 1.309 300 N CA -0.518 52.025 53.050 -0.843 0.000 0.798 300 N CB 0.776 39.033 38.487 -0.383 0.000 1.463 300 N HN 0.438 nan 8.380 nan 0.000 0.518 301 K N -0.430 119.412 120.400 -0.931 0.000 2.063 301 K HA -0.192 4.128 4.320 0.001 0.000 0.208 301 K C 0.111 176.600 176.600 -0.184 0.000 1.048 301 K CA 1.613 57.660 56.287 -0.401 0.000 0.928 301 K CB -0.557 31.875 32.500 -0.112 0.000 0.713 301 K HN 0.558 nan 8.250 nan 0.000 0.442 302 D N 1.487 121.785 120.400 -0.169 0.000 2.092 302 D HA -0.103 4.538 4.640 0.001 0.000 0.193 302 D C 2.265 178.523 176.300 -0.070 0.000 0.994 302 D CA 1.430 55.376 54.000 -0.092 0.000 0.828 302 D CB -0.175 40.577 40.800 -0.079 0.000 0.963 302 D HN 0.297 nan 8.370 nan 0.000 0.450 303 I N 0.636 121.153 120.570 -0.088 0.000 2.252 303 I HA -0.224 3.946 4.170 0.001 0.000 0.245 303 I C 2.437 178.561 176.117 0.010 0.000 1.102 303 I CA 0.367 61.644 61.300 -0.038 0.000 1.385 303 I CB -0.135 37.847 38.000 -0.030 0.000 1.064 303 I HN 0.006 nan 8.210 nan 0.000 0.414 304 L N 0.750 121.971 121.223 -0.004 0.000 2.046 304 L HA -0.188 4.152 4.340 0.001 0.000 0.208 304 L C 2.463 179.413 176.870 0.134 0.000 1.077 304 L CA 1.858 56.765 54.840 0.112 0.000 0.747 304 L CB -0.783 41.364 42.059 0.146 0.000 0.896 304 L HN 0.282 nan 8.230 nan 0.000 0.432 305 C N -0.688 118.645 119.300 0.054 0.000 2.432 305 C HA -0.095 4.366 4.460 0.001 0.000 0.280 305 C C 2.712 177.679 174.990 -0.038 0.000 1.353 305 C CA 0.227 59.252 59.018 0.011 0.000 1.766 305 C CB -0.804 26.927 27.740 -0.015 0.000 1.924 305 C HN 0.579 nan 8.230 nan 0.000 0.509 306 Q N -0.371 119.428 119.800 -0.002 0.000 2.079 306 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 306 Q C 1.945 177.992 176.000 0.078 0.000 0.974 306 Q CA 1.520 57.321 55.803 -0.004 0.000 0.840 306 Q CB -0.676 28.066 28.738 0.007 0.000 0.898 306 Q HN 0.831 nan 8.270 nan 0.000 0.430 307 Y N 1.286 121.589 120.300 0.005 0.000 2.181 307 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 307 Y C 2.253 178.214 175.900 0.102 0.000 1.146 307 Y CA 0.940 59.091 58.100 0.086 0.000 1.164 307 Y CB -0.377 38.125 38.460 0.069 0.000 0.982 307 Y HN -0.158 nan 8.280 nan 0.000 0.515 308 V N 0.737 120.657 119.914 0.008 0.000 2.282 308 V HA -0.346 3.775 4.120 0.001 0.000 0.249 308 V C 2.243 178.235 176.094 -0.171 0.000 1.057 308 V CA 2.424 64.667 62.300 -0.094 0.000 1.032 308 V CB -0.649 31.157 31.823 -0.029 0.000 0.645 308 V HN 0.444 nan 8.190 nan 0.000 0.447 309 E N -0.969 119.052 120.200 -0.300 0.000 2.077 309 E HA -0.256 4.094 4.350 0.001 0.000 0.193 309 E C 2.143 178.710 176.600 -0.055 0.000 0.989 309 E CA 1.709 57.823 56.400 -0.476 0.000 0.800 309 E CB -0.323 28.929 29.700 -0.746 0.000 0.746 309 E HN 0.743 nan 8.360 nan 0.000 0.452 310 Y N 2.474 122.687 120.300 -0.146 0.000 2.070 310 Y HA -0.242 4.308 4.550 0.001 0.000 0.280 310 Y C 2.195 178.012 175.900 -0.139 0.000 1.148 310 Y CA 2.036 60.078 58.100 -0.096 0.000 1.125 310 Y CB -0.424 38.001 38.460 -0.058 0.000 0.975 310 Y HN 0.034 nan 8.280 nan 0.000 0.492 311 I N -2.760 117.507 120.570 -0.505 0.000 2.394 311 I HA -0.170 4.000 4.170 0.001 0.000 0.251 311 I C 2.036 177.960 176.117 -0.322 0.000 1.136 311 I CA 1.750 62.706 61.300 -0.574 0.000 1.425 311 I CB -1.210 36.451 38.000 -0.565 0.000 1.079 311 I HN 0.128 nan 8.210 nan 0.000 0.425 312 T N 1.751 116.215 114.554 -0.150 0.000 2.652 312 T HA -0.166 4.184 4.350 0.001 0.000 0.267 312 T C 1.745 176.381 174.700 -0.107 0.000 1.039 312 T CA 2.280 64.376 62.100 -0.008 0.000 1.153 312 T CB -0.493 68.516 68.868 0.234 0.000 0.863 312 T HN 0.382 nan 8.240 nan 0.000 0.428 313 N N 0.916 119.584 118.700 -0.054 0.000 2.061 313 N HA -0.042 4.698 4.740 0.001 0.000 0.193 313 N C 1.784 177.175 175.510 -0.197 0.000 1.030 313 N CA 1.105 54.097 53.050 -0.098 0.000 0.856 313 N CB -0.511 37.965 38.487 -0.019 0.000 1.023 313 N HN 0.395 nan 8.380 nan 0.000 0.424 314 I N 0.534 120.941 120.570 -0.272 0.000 2.127 314 I HA -0.273 3.897 4.170 0.001 0.000 0.241 314 I C 2.190 178.165 176.117 -0.238 0.000 1.075 314 I CA 1.006 62.144 61.300 -0.269 0.000 1.334 314 I CB -0.143 37.639 38.000 -0.363 0.000 1.040 314 I HN 0.110 nan 8.210 nan 0.000 0.405 315 R N 0.655 121.005 120.500 -0.249 0.000 2.080 315 R HA -0.135 4.205 4.340 0.001 0.000 0.236 315 R C 2.168 178.254 176.300 -0.357 0.000 1.137 315 R CA 1.629 57.599 56.100 -0.217 0.000 0.943 315 R CB -1.008 29.241 30.300 -0.085 0.000 0.846 315 R HN 0.418 nan 8.270 nan 0.000 0.431 316 M N 0.741 119.992 119.600 -0.582 0.000 2.149 316 M HA -0.211 4.269 4.480 0.001 0.000 0.261 316 M C 2.403 178.487 176.300 -0.360 0.000 1.064 316 M CA 1.762 56.626 55.300 -0.728 0.000 1.102 316 M CB -0.343 31.814 32.600 -0.738 0.000 1.369 316 M HN 0.092 nan 8.290 nan 0.000 0.408 317 Q N 0.820 120.468 119.800 -0.254 0.000 2.084 317 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 317 Q C 1.940 177.857 176.000 -0.140 0.000 0.978 317 Q CA 2.246 57.953 55.803 -0.160 0.000 0.844 317 Q CB -0.274 28.384 28.738 -0.132 0.000 0.898 317 Q HN 0.479 nan 8.270 nan 0.000 0.426 318 A N -0.125 122.603 122.820 -0.152 0.000 2.076 318 A HA -0.082 4.238 4.320 0.001 0.000 0.220 318 A C 1.694 179.215 177.584 -0.105 0.000 1.160 318 A CA 1.543 53.508 52.037 -0.120 0.000 0.653 318 A CB -0.448 18.485 19.000 -0.113 0.000 0.801 318 A HN 0.536 nan 8.150 nan 0.000 0.455 319 V N -4.789 115.057 119.914 -0.113 0.000 3.214 319 V HA 0.603 4.723 4.120 0.001 0.000 0.330 319 V C 1.080 177.153 176.094 -0.036 0.000 1.403 319 V CA 0.312 62.576 62.300 -0.061 0.000 1.143 319 V CB -0.783 31.023 31.823 -0.027 0.000 1.098 319 V HN 1.357 nan 8.190 nan 0.000 0.463 320 G N 0.894 109.657 108.800 -0.060 0.000 2.143 320 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 320 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 320 G C -0.138 174.745 174.900 -0.028 0.000 0.991 320 G CA 0.504 45.583 45.100 -0.035 0.000 0.689 320 G HN 0.585 nan 8.290 nan 0.000 0.522 321 L N 0.554 121.739 121.223 -0.063 0.000 2.360 321 L HA 0.460 4.800 4.340 0.001 0.000 0.271 321 L C 0.364 177.232 176.870 -0.004 0.000 1.057 321 L CA -1.275 53.556 54.840 -0.015 0.000 0.803 321 L CB 0.627 42.647 42.059 -0.066 0.000 1.207 321 L HN -0.017 nan 8.230 nan 0.000 0.445 322 D N 1.657 122.111 120.400 0.090 0.000 2.378 322 D HA 0.186 4.826 4.640 0.001 0.000 0.238 322 D C -0.109 176.251 176.300 0.098 0.000 1.180 322 D CA 0.118 54.160 54.000 0.070 0.000 0.895 322 D CB 0.806 41.614 40.800 0.013 0.000 1.192 322 D HN 0.223 nan 8.370 nan 0.000 0.438 323 L N 2.885 124.124 121.223 0.027 0.000 2.281 323 L HA 0.179 4.520 4.340 0.001 0.000 0.285 323 L C -0.980 175.876 176.870 -0.023 0.000 1.074 323 L CA -1.311 53.511 54.840 -0.030 0.000 0.817 323 L CB 0.984 43.029 42.059 -0.023 0.000 1.168 323 L HN 0.246 nan 8.230 nan 0.000 0.434 324 P HA 0.000 nan 4.420 nan 0.000 0.224 324 P C 0.072 177.085 177.300 -0.477 0.000 1.157 324 P CA 0.875 63.740 63.100 -0.392 0.000 0.799 324 P CB 0.350 31.502 31.700 -0.914 0.000 0.809 325 F N -0.323 119.640 119.950 0.020 0.000 2.572 325 F HA 0.453 4.980 4.527 0.000 0.000 0.342 325 F C 1.047 176.863 175.800 0.027 0.000 1.064 325 F CA -1.409 56.605 58.000 0.024 0.000 1.008 325 F CB 0.025 39.033 39.000 0.014 0.000 1.303 325 F HN -0.302 nan 8.300 nan 0.000 0.492 326 Q N 0.621 120.583 119.800 0.271 0.000 2.313 326 Q HA 0.224 4.564 4.340 0.001 0.000 0.266 326 Q C -0.808 175.277 176.000 0.142 0.000 0.989 326 Q CA -0.213 55.682 55.803 0.152 0.000 0.890 326 Q CB 0.765 29.573 28.738 0.117 0.000 1.200 326 Q HN 0.704 nan 8.270 nan 0.000 0.396 327 T N 5.300 119.918 114.554 0.106 0.000 2.884 327 T HA 0.372 4.723 4.350 0.001 0.000 0.298 327 T C -0.216 174.544 174.700 0.100 0.000 0.998 327 T CA -0.214 61.949 62.100 0.105 0.000 1.124 327 T CB 0.399 69.312 68.868 0.076 0.000 0.931 327 T HN 0.714 nan 8.240 nan 0.000 0.531 328 R N 0.135 120.714 120.500 0.131 0.000 2.766 328 R HA 0.695 5.035 4.340 0.001 0.000 0.270 328 R C -0.705 175.651 176.300 0.093 0.000 1.035 328 R CA -1.078 55.074 56.100 0.086 0.000 0.911 328 R CB 0.796 31.129 30.300 0.055 0.000 1.243 328 R HN 0.578 nan 8.270 nan 0.000 0.460 329 S N 0.234 115.926 115.700 -0.014 0.000 2.669 329 S HA 0.206 4.677 4.470 0.001 0.000 0.270 329 S C 0.017 174.360 174.600 -0.429 0.000 1.225 329 S CA -0.862 57.277 58.200 -0.101 0.000 0.991 329 S CB 0.807 63.965 63.200 -0.071 0.000 0.987 329 S HN 0.633 nan 8.310 nan 0.000 0.552 330 N N 2.483 120.737 118.700 -0.744 0.000 2.365 330 N HA 0.080 4.820 4.740 0.001 0.000 0.265 330 N C -1.208 174.005 175.510 -0.495 0.000 1.288 330 N CA -1.597 50.781 53.050 -1.121 0.000 0.869 330 N CB 0.621 38.722 38.487 -0.644 0.000 1.071 330 N HN 0.470 nan 8.380 nan 0.000 0.480 331 P HA -0.016 nan 4.420 nan 0.000 0.233 331 P C 0.325 177.501 177.300 -0.206 0.000 1.167 331 P CA 0.952 63.941 63.100 -0.185 0.000 0.770 331 P CB 0.015 31.665 31.700 -0.084 0.000 0.837 332 I N -3.945 116.415 120.570 -0.349 0.000 2.948 332 I HA 0.380 4.550 4.170 0.001 0.000 0.308 332 I C -1.973 173.729 176.117 -0.692 0.000 1.478 332 I CA -2.630 58.280 61.300 -0.651 0.000 0.843 332 I CB 1.336 38.701 38.000 -1.059 0.000 2.100 332 I HN -0.340 nan 8.210 nan 0.000 0.625 333 P HA -0.197 nan 4.420 nan 0.000 0.222 333 P C 1.357 178.623 177.300 -0.056 0.000 1.142 333 P CA 1.590 64.598 63.100 -0.153 0.000 0.788 333 P CB -0.216 31.447 31.700 -0.061 0.000 0.767 334 W N -0.624 120.697 121.300 0.036 0.000 2.595 334 W HA -0.009 4.651 4.660 0.000 0.000 0.257 334 W C 1.464 178.073 176.519 0.150 0.000 1.267 334 W CA -0.374 57.015 57.345 0.073 0.000 1.300 334 W CB -1.433 28.079 29.460 0.087 0.000 1.120 334 W HN -0.146 nan 8.180 nan 0.000 0.618 335 I N 3.219 123.707 120.570 -0.137 0.000 2.361 335 I HA -0.281 3.889 4.170 0.001 0.000 0.251 335 I C 2.025 178.249 176.117 0.178 0.000 1.133 335 I CA 1.545 62.850 61.300 0.008 0.000 1.413 335 I CB -0.608 37.175 38.000 -0.363 0.000 1.073 335 I HN -0.125 nan 8.210 nan 0.000 0.424 336 N N -0.029 118.722 118.700 0.086 0.000 2.272 336 N HA -0.161 4.580 4.740 0.001 0.000 0.185 336 N C 1.714 177.204 175.510 -0.032 0.000 1.014 336 N CA 1.767 54.850 53.050 0.055 0.000 0.870 336 N CB -0.576 37.935 38.487 0.040 0.000 0.975 336 N HN 0.406 nan 8.380 nan 0.000 0.433 337 T N -0.465 114.044 114.554 -0.075 0.000 2.881 337 T HA -0.105 4.246 4.350 0.001 0.000 0.270 337 T C 1.102 175.404 174.700 -0.663 0.000 1.068 337 T CA 0.939 62.813 62.100 -0.377 0.000 1.131 337 T CB -0.175 68.389 68.868 -0.507 0.000 0.871 337 T HN 0.457 nan 8.240 nan 0.000 0.479 338 W N 0.512 121.616 121.300 -0.327 0.000 3.114 338 W HA 0.429 5.090 4.660 0.001 0.000 0.279 338 W C 0.245 176.438 176.519 -0.544 0.000 1.277 338 W CA -0.461 56.468 57.345 -0.694 0.000 1.630 338 W CB -0.063 28.364 29.460 -1.721 0.000 1.087 338 W HN 0.034 nan 8.180 nan 0.000 0.637 339 L N 2.269 123.429 121.223 -0.105 0.000 2.407 339 L HA 0.127 4.467 4.340 0.001 0.000 0.261 339 L C 1.637 178.490 176.870 -0.028 0.000 1.108 339 L CA -0.454 54.385 54.840 -0.003 0.000 0.995 339 L CB 0.290 42.449 42.059 0.167 0.000 1.349 339 L HN -0.099 nan 8.230 nan 0.000 0.423 340 V N -1.523 118.335 119.914 -0.094 0.000 2.944 340 V HA -0.126 3.994 4.120 0.001 0.000 0.265 340 V C 1.231 177.303 176.094 -0.036 0.000 1.125 340 V CA 0.920 63.162 62.300 -0.097 0.000 1.145 340 V CB -0.574 31.159 31.823 -0.149 0.000 0.725 340 V HN 0.586 nan 8.190 nan 0.000 0.510 341 S N 0.000 115.708 115.700 0.014 0.000 2.498 341 S HA 0.000 4.470 4.470 0.001 0.000 0.327 341 S CA 0.000 58.242 58.200 0.070 0.000 1.107 341 S CB 0.000 63.270 63.200 0.117 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517