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 2rfc_1_D DATA FIRST_RESID 12 DATA SEQUENCE LNDPVHYDGA WHVYKYSDVK HVLMNDKIFS SNPGNRYSXX XGISFITMDN DATA SEQUENCE PEHKEFRDIS APYFLPSKIN DYKDFIEETS NDLIKNIDNK DIISEYAVRL DATA SEQUENCE PVNIISKILG IPDSDMPLFK LWSDYIIGNK RDENFNYVNN RMVSRLLEIF DATA SEQUENCE KSDSHGIINV LAGSSLKNRK LTMDEKIKYI MLLIIGGNET TTNLIGNMIR DATA SEQUENCE VIDENPDIID DALKNRSGFV EETLRYYSPI QFLPHRFAAE DSYINNKKIK DATA SEQUENCE KGDQVIVYLG SANRDETFFD EPDLFKIGRR EMHLAFGIGI HMCLGAPLAR DATA SEQUENCE LEASIALNDI LNHFKRIKID YKKSRLLDNK MVLGYDKLFL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.894 176.870 0.041 0.000 1.165 12 L CA 0.000 54.866 54.840 0.044 0.000 0.813 12 L CB 0.000 42.102 42.059 0.071 0.000 0.961 13 N N -0.365 118.356 118.700 0.035 0.000 2.737 13 N HA 0.406 5.145 4.740 -0.001 0.000 0.292 13 N C -1.396 174.213 175.510 0.165 0.000 1.367 13 N CA -0.290 52.798 53.050 0.063 0.000 0.818 13 N CB 0.207 38.687 38.487 -0.012 0.000 1.109 13 N HN 0.407 nan 8.380 nan 0.000 0.466 14 D N -0.392 120.143 120.400 0.225 0.000 2.837 14 D HA 0.212 4.852 4.640 -0.001 0.000 0.220 14 D C -2.663 173.762 176.300 0.208 0.000 1.236 14 D CA -0.955 53.167 54.000 0.203 0.000 0.838 14 D CB 2.631 43.517 40.800 0.142 0.000 1.647 14 D HN 0.166 nan 8.370 nan 0.000 0.486 15 P HA -0.065 nan 4.420 nan 0.000 0.197 15 P C 0.294 177.739 177.300 0.242 0.000 1.121 15 P CA 0.209 63.373 63.100 0.106 0.000 1.318 15 P CB -0.525 31.205 31.700 0.051 0.000 1.634 16 V N 0.659 120.687 119.914 0.190 0.000 2.743 16 V HA 0.449 4.569 4.120 -0.001 0.000 0.301 16 V C 0.271 176.410 176.094 0.075 0.000 1.057 16 V CA -0.808 61.615 62.300 0.205 0.000 1.006 16 V CB 1.455 33.411 31.823 0.222 0.000 1.024 16 V HN 0.399 nan 8.190 nan 0.000 0.473 17 H N 3.864 122.827 119.070 -0.179 0.000 2.457 17 H HA 0.726 5.281 4.556 -0.001 0.000 0.335 17 H C -1.171 173.976 175.328 -0.301 0.000 1.115 17 H CA -0.990 54.692 56.048 -0.611 0.000 1.219 17 H CB 1.414 30.299 29.762 -1.463 0.000 1.471 17 H HN 0.951 nan 8.280 nan 0.000 0.491 18 Y N 0.472 120.990 120.300 0.364 0.000 2.598 18 Y HA 0.213 4.762 4.550 -0.001 0.000 0.333 18 Y C -0.658 175.331 175.900 0.148 0.000 1.196 18 Y CA -1.282 56.907 58.100 0.149 0.000 1.145 18 Y CB 0.366 38.785 38.460 -0.069 0.000 1.349 18 Y HN 0.699 nan 8.280 nan 0.000 0.469 19 D N 1.783 122.391 120.400 0.347 0.000 2.981 19 D HA -0.139 4.500 4.640 -0.001 0.000 0.223 19 D C 1.051 177.447 176.300 0.160 0.000 1.151 19 D CA 2.035 56.179 54.000 0.240 0.000 0.827 19 D CB -1.265 39.720 40.800 0.308 0.000 1.101 19 D HN 2.083 nan 8.370 nan 0.000 0.426 20 G N -0.878 108.059 108.800 0.229 0.000 2.176 20 G HA2 0.032 3.991 3.960 -0.001 0.000 0.252 20 G HA3 0.032 3.991 3.960 -0.001 0.000 0.252 20 G C 0.220 174.983 174.900 -0.228 0.000 1.024 20 G CA 0.849 46.038 45.100 0.147 0.000 0.755 20 G HN 1.266 nan 8.290 nan 0.000 0.507 21 A N -1.537 120.924 122.820 -0.599 0.000 2.588 21 A HA 0.823 5.142 4.320 -0.001 0.000 0.290 21 A C -1.328 175.720 177.584 -0.892 0.000 1.136 21 A CA -0.757 50.896 52.037 -0.640 0.000 0.681 21 A CB 0.900 19.745 19.000 -0.257 0.000 1.282 21 A HN 0.843 nan 8.150 nan 0.000 0.421 22 W N 0.794 121.871 121.300 -0.373 0.000 2.475 22 W HA 0.581 5.240 4.660 -0.001 0.000 0.317 22 W C -0.039 176.354 176.519 -0.209 0.000 1.046 22 W CA 0.045 57.250 57.345 -0.233 0.000 1.215 22 W CB 1.206 30.549 29.460 -0.196 0.000 1.335 22 W HN 0.586 nan 8.180 nan 0.000 0.471 23 H N 2.209 121.173 119.070 -0.175 0.000 2.467 23 H HA 0.555 5.110 4.556 -0.001 0.000 0.326 23 H C -0.696 174.393 175.328 -0.397 0.000 1.094 23 H CA -0.957 54.928 56.048 -0.271 0.000 1.253 23 H CB 2.083 31.509 29.762 -0.560 0.000 1.439 23 H HN 0.056 nan 8.280 nan 0.000 0.479 24 V N 4.279 124.035 119.914 -0.263 0.000 2.487 24 V HA 0.077 4.196 4.120 -0.001 0.000 0.298 24 V C -0.496 175.441 176.094 -0.262 0.000 1.028 24 V CA -0.502 61.643 62.300 -0.258 0.000 0.860 24 V CB 1.127 32.851 31.823 -0.164 0.000 0.991 24 V HN 0.846 nan 8.190 nan 0.000 0.427 25 Y N 1.625 121.979 120.300 0.090 0.000 2.430 25 Y HA 0.358 4.908 4.550 -0.001 0.000 0.248 25 Y C 1.114 177.057 175.900 0.072 0.000 1.108 25 Y CA -0.445 57.691 58.100 0.061 0.000 1.264 25 Y CB 0.902 39.351 38.460 -0.018 0.000 1.172 25 Y HN 0.380 nan 8.280 nan 0.000 0.520 26 K N 0.647 121.161 120.400 0.189 0.000 2.211 26 K HA 0.082 4.401 4.320 -0.001 0.000 0.275 26 K C -0.050 176.628 176.600 0.129 0.000 1.024 26 K CA -0.556 55.842 56.287 0.185 0.000 0.887 26 K CB 1.099 33.715 32.500 0.194 0.000 1.084 26 K HN 0.046 nan 8.250 nan 0.000 0.463 27 Y N 2.948 123.224 120.300 -0.039 0.000 1.967 27 Y HA -0.466 4.083 4.550 -0.001 0.000 0.260 27 Y C 2.447 178.182 175.900 -0.275 0.000 1.181 27 Y CA 2.770 60.714 58.100 -0.260 0.000 1.097 27 Y CB -0.322 37.770 38.460 -0.613 0.000 0.934 27 Y HN 0.818 nan 8.280 nan 0.000 0.492 28 S N -0.235 115.492 115.700 0.044 0.000 2.368 28 S HA -0.316 4.153 4.470 -0.001 0.000 0.226 28 S C 1.832 176.488 174.600 0.093 0.000 1.044 28 S CA 1.774 60.080 58.200 0.178 0.000 1.062 28 S CB -1.009 62.458 63.200 0.445 0.000 0.931 28 S HN 0.622 nan 8.310 nan 0.000 0.440 29 D N 1.021 121.473 120.400 0.085 0.000 2.182 29 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 29 D C 2.117 178.368 176.300 -0.082 0.000 0.986 29 D CA 1.309 55.315 54.000 0.009 0.000 0.847 29 D CB -0.250 40.554 40.800 0.007 0.000 0.942 29 D HN 0.388 nan 8.370 nan 0.000 0.467 30 V N 0.912 120.758 119.914 -0.113 0.000 2.302 30 V HA -0.173 3.946 4.120 -0.001 0.000 0.243 30 V C 2.493 178.466 176.094 -0.201 0.000 1.036 30 V CA 1.251 63.439 62.300 -0.187 0.000 1.020 30 V CB -0.394 31.305 31.823 -0.206 0.000 0.657 30 V HN 0.078 nan 8.190 nan 0.000 0.453 31 K N -0.595 119.649 120.400 -0.260 0.000 2.127 31 K HA -0.312 4.008 4.320 -0.001 0.000 0.208 31 K C 2.266 178.825 176.600 -0.069 0.000 1.047 31 K CA 2.077 58.228 56.287 -0.227 0.000 0.927 31 K CB -0.330 32.007 32.500 -0.271 0.000 0.716 31 K HN 0.605 nan 8.250 nan 0.000 0.450 32 H N 0.676 119.671 119.070 -0.126 0.000 2.393 32 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 32 H C 2.038 177.282 175.328 -0.141 0.000 1.043 32 H CA 2.166 58.167 56.048 -0.078 0.000 1.205 32 H CB -0.726 29.005 29.762 -0.053 0.000 1.411 32 H HN 0.020 nan 8.280 nan 0.000 0.560 33 V N 1.338 121.243 119.914 -0.015 0.000 2.313 33 V HA -0.352 3.768 4.120 -0.001 0.000 0.261 33 V C 3.156 179.088 176.094 -0.270 0.000 1.096 33 V CA 2.317 64.299 62.300 -0.529 0.000 1.090 33 V CB -0.941 30.439 31.823 -0.737 0.000 0.683 33 V HN 0.336 nan 8.190 nan 0.000 0.452 34 L N -2.001 119.123 121.223 -0.165 0.000 2.023 34 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 34 L C 2.627 179.479 176.870 -0.031 0.000 1.073 34 L CA 1.381 56.152 54.840 -0.114 0.000 0.745 34 L CB -0.514 41.468 42.059 -0.127 0.000 0.900 34 L HN 0.268 nan 8.230 nan 0.000 0.435 35 M N -0.097 119.493 119.600 -0.016 0.000 2.065 35 M HA -0.172 4.308 4.480 -0.001 0.000 0.259 35 M C 0.699 177.024 176.300 0.041 0.000 1.069 35 M CA 1.374 56.676 55.300 0.003 0.000 1.110 35 M CB -1.105 31.481 32.600 -0.024 0.000 1.328 35 M HN 0.289 nan 8.290 nan 0.000 0.405 36 N N 2.872 121.625 118.700 0.087 0.000 2.670 36 N HA -0.042 4.697 4.740 -0.001 0.000 0.296 36 N C 0.332 175.982 175.510 0.234 0.000 1.216 36 N CA 0.203 53.353 53.050 0.167 0.000 1.123 36 N CB 0.118 38.785 38.487 0.300 0.000 1.459 36 N HN 0.416 nan 8.380 nan 0.000 0.509 37 D N 1.441 121.914 120.400 0.122 0.000 2.162 37 D HA -0.140 4.500 4.640 -0.001 0.000 0.203 37 D C 0.999 177.343 176.300 0.073 0.000 0.967 37 D CA 0.855 54.911 54.000 0.093 0.000 0.840 37 D CB 0.016 40.842 40.800 0.044 0.000 0.972 37 D HN 0.289 nan 8.370 nan 0.000 0.482 38 K N 0.344 120.775 120.400 0.051 0.000 2.360 38 K HA 0.021 4.341 4.320 -0.001 0.000 0.201 38 K C 2.207 178.780 176.600 -0.045 0.000 1.046 38 K CA 0.617 56.913 56.287 0.016 0.000 0.945 38 K CB 0.137 32.647 32.500 0.017 0.000 0.750 38 K HN 0.314 nan 8.250 nan 0.000 0.464 39 I N -0.543 119.987 120.570 -0.066 0.000 2.852 39 I HA -0.025 4.145 4.170 -0.001 0.000 0.264 39 I C -0.024 175.655 176.117 -0.730 0.000 1.179 39 I CA 0.435 61.527 61.300 -0.347 0.000 1.480 39 I CB 0.311 38.145 38.000 -0.277 0.000 1.111 39 I HN -0.084 nan 8.210 nan 0.000 0.441 40 F N 1.235 121.181 119.950 -0.006 0.000 2.716 40 F HA 0.256 4.782 4.527 -0.001 0.000 0.354 40 F C 0.765 176.548 175.800 -0.029 0.000 1.168 40 F CA -1.069 56.916 58.000 -0.025 0.000 1.045 40 F CB 1.112 40.068 39.000 -0.075 0.000 1.311 40 F HN -0.176 nan 8.300 nan 0.000 0.477 41 S N 0.428 116.212 115.700 0.141 0.000 2.569 41 S HA 0.074 4.544 4.470 -0.001 0.000 0.274 41 S C 0.891 175.557 174.600 0.110 0.000 1.353 41 S CA -0.239 58.040 58.200 0.133 0.000 1.023 41 S CB 1.417 64.730 63.200 0.188 0.000 0.876 41 S HN 0.576 nan 8.310 nan 0.000 0.540 42 S N 0.446 116.176 115.700 0.051 0.000 2.629 42 S HA 0.219 4.689 4.470 -0.001 0.000 0.236 42 S C 0.276 174.959 174.600 0.137 0.000 1.010 42 S CA -0.671 57.522 58.200 -0.012 0.000 0.981 42 S CB -0.761 62.276 63.200 -0.271 0.000 0.919 42 S HN 0.842 nan 8.310 nan 0.000 0.514 43 N N 2.264 121.083 118.700 0.198 0.000 2.400 43 N HA 0.316 5.056 4.740 -0.001 0.000 0.288 43 N C -3.068 172.567 175.510 0.207 0.000 1.024 43 N CA -1.794 51.359 53.050 0.171 0.000 0.894 43 N CB 1.654 40.204 38.487 0.105 0.000 1.173 43 N HN 0.018 nan 8.380 nan 0.000 0.487 44 P HA 0.136 nan 4.420 nan 0.000 0.274 44 P C 1.041 178.259 177.300 -0.137 0.000 1.470 44 P CA -0.088 62.973 63.100 -0.064 0.000 1.001 44 P CB 0.650 32.398 31.700 0.080 0.000 1.332 45 G N 4.260 112.934 108.800 -0.211 0.000 2.931 45 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.226 45 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.226 45 G C 1.324 176.164 174.900 -0.099 0.000 1.086 45 G CA 1.128 46.146 45.100 -0.137 0.000 0.734 45 G HN 0.517 nan 8.290 nan 0.000 0.650 46 N N -1.434 117.196 118.700 -0.117 0.000 3.233 46 N HA 0.073 4.812 4.740 -0.001 0.000 0.244 46 N C 0.111 175.596 175.510 -0.042 0.000 1.007 46 N CA 0.436 53.442 53.050 -0.074 0.000 1.103 46 N CB 0.825 39.258 38.487 -0.090 0.000 1.573 46 N HN 0.290 nan 8.380 nan 0.000 0.694 47 R N -0.010 120.466 120.500 -0.040 0.000 2.560 47 R HA 0.247 4.587 4.340 -0.001 0.000 0.267 47 R C -1.728 174.628 176.300 0.094 0.000 1.150 47 R CA -0.408 55.701 56.100 0.016 0.000 0.997 47 R CB -0.280 30.027 30.300 0.012 0.000 1.250 47 R HN 0.204 nan 8.270 nan 0.000 0.433 48 Y N 2.589 122.843 120.300 -0.077 0.000 2.493 48 Y HA 0.323 4.873 4.550 -0.001 0.000 0.295 48 Y C 0.271 176.134 175.900 -0.062 0.000 0.999 48 Y CA 1.033 59.094 58.100 -0.065 0.000 1.010 48 Y CB 0.102 38.518 38.460 -0.074 0.000 1.402 48 Y HN 0.883 nan 8.280 nan 0.000 0.586 54 I N 0.152 120.670 120.570 -0.087 0.000 3.100 54 I HA 0.856 5.025 4.170 -0.001 0.000 0.312 54 I C 0.978 176.961 176.117 -0.223 0.000 1.063 54 I CA -0.952 60.286 61.300 -0.103 0.000 1.031 54 I CB 1.516 39.490 38.000 -0.043 0.000 1.243 54 I HN 0.619 nan 8.210 nan 0.000 0.483 55 S N 0.716 116.278 115.700 -0.231 0.000 3.486 55 S HA -0.266 4.203 4.470 -0.001 0.000 0.632 55 S C 0.477 174.854 174.600 -0.372 0.000 2.553 55 S CA 1.098 59.066 58.200 -0.386 0.000 2.974 55 S CB -0.945 61.900 63.200 -0.591 0.000 0.320 55 S HN 0.922 nan 8.310 nan 0.000 1.613 56 F N 0.764 120.530 119.950 -0.307 0.000 2.773 56 F HA 0.342 4.869 4.527 -0.001 0.000 0.299 56 F C 1.531 177.394 175.800 0.104 0.000 1.204 56 F CA 0.847 58.767 58.000 -0.135 0.000 1.454 56 F CB -0.383 38.480 39.000 -0.228 0.000 1.117 56 F HN 0.409 nan 8.300 nan 0.000 0.590 57 I N 1.297 121.827 120.570 -0.066 0.000 3.812 57 I HA -0.009 4.161 4.170 -0.001 0.000 0.320 57 I C 1.249 177.493 176.117 0.211 0.000 1.276 57 I CA 0.891 62.284 61.300 0.155 0.000 1.164 57 I CB -0.194 37.786 38.000 -0.033 0.000 1.009 57 I HN 0.396 nan 8.210 nan 0.000 0.431 58 T N -3.255 111.395 114.554 0.161 0.000 3.087 58 T HA 0.343 4.693 4.350 -0.001 0.000 0.283 58 T C 0.580 175.380 174.700 0.166 0.000 0.956 58 T CA -0.405 61.769 62.100 0.123 0.000 0.894 58 T CB 0.054 68.945 68.868 0.039 0.000 1.160 58 T HN -0.008 nan 8.240 nan 0.000 0.532 59 M N 1.842 121.604 119.600 0.270 0.000 2.245 59 M HA 0.489 4.968 4.480 -0.001 0.000 0.292 59 M C -0.743 175.758 176.300 0.336 0.000 1.176 59 M CA -0.407 55.059 55.300 0.276 0.000 1.035 59 M CB 0.519 33.291 32.600 0.288 0.000 1.440 59 M HN 0.030 nan 8.290 nan 0.000 0.494 60 D N 0.561 121.121 120.400 0.267 0.000 2.646 60 D HA 0.236 4.875 4.640 -0.001 0.000 0.245 60 D C 0.298 176.741 176.300 0.237 0.000 1.099 60 D CA -0.402 53.730 54.000 0.221 0.000 0.849 60 D CB 1.413 42.294 40.800 0.134 0.000 1.448 60 D HN 0.575 nan 8.370 nan 0.000 0.489 61 N N 1.994 120.820 118.700 0.209 0.000 1.260 61 N HA -0.238 4.501 4.740 -0.001 0.000 0.106 61 N C -1.089 174.543 175.510 0.202 0.000 0.262 61 N CA 2.543 55.705 53.050 0.185 0.000 0.937 61 N CB -1.204 37.354 38.487 0.118 0.000 0.659 61 N HN 0.390 nan 8.380 nan 0.000 1.343 62 P HA -0.141 nan 4.420 nan 0.000 0.214 62 P C 1.308 178.702 177.300 0.156 0.000 1.163 62 P CA 2.132 65.310 63.100 0.130 0.000 0.883 62 P CB -0.140 31.622 31.700 0.103 0.000 0.788 63 E N -1.270 119.057 120.200 0.212 0.000 2.122 63 E HA -0.203 4.147 4.350 -0.001 0.000 0.190 63 E C 2.280 179.105 176.600 0.375 0.000 0.977 63 E CA 0.299 56.874 56.400 0.291 0.000 0.820 63 E CB -0.535 29.361 29.700 0.326 0.000 0.770 63 E HN 0.173 nan 8.360 nan 0.000 0.462 64 H N 1.353 120.558 119.070 0.226 0.000 2.289 64 H HA -0.217 4.339 4.556 -0.001 0.000 0.294 64 H C 2.071 177.437 175.328 0.064 0.000 1.095 64 H CA 2.671 58.817 56.048 0.163 0.000 1.256 64 H CB -0.064 29.761 29.762 0.104 0.000 1.359 64 H HN 0.075 nan 8.280 nan 0.000 0.487 65 K N 0.304 120.731 120.400 0.045 0.000 1.977 65 K HA -0.234 4.085 4.320 -0.001 0.000 0.218 65 K C 2.231 178.767 176.600 -0.106 0.000 1.051 65 K CA 2.037 58.282 56.287 -0.071 0.000 0.953 65 K CB -0.287 32.230 32.500 0.028 0.000 0.727 65 K HN 0.471 nan 8.250 nan 0.000 0.445 66 E N -0.616 119.561 120.200 -0.038 0.000 2.172 66 E HA -0.266 4.084 4.350 -0.001 0.000 0.213 66 E C 1.956 178.467 176.600 -0.148 0.000 1.051 66 E CA 2.244 58.583 56.400 -0.103 0.000 0.860 66 E CB -0.281 29.336 29.700 -0.138 0.000 0.755 66 E HN 0.349 nan 8.360 nan 0.000 0.462 67 F N 0.034 119.917 119.950 -0.112 0.000 2.098 67 F HA -0.102 4.425 4.527 -0.001 0.000 0.294 67 F C 2.731 178.308 175.800 -0.372 0.000 1.107 67 F CA 1.164 59.118 58.000 -0.077 0.000 1.234 67 F CB -0.161 38.883 39.000 0.074 0.000 1.002 67 F HN -0.111 nan 8.300 nan 0.000 0.472 68 R N 0.676 120.749 120.500 -0.712 0.000 2.127 68 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 68 R C 1.668 177.759 176.300 -0.348 0.000 1.134 68 R CA 1.982 57.443 56.100 -1.065 0.000 0.975 68 R CB -0.494 29.159 30.300 -1.078 0.000 0.865 68 R HN 0.222 nan 8.270 nan 0.000 0.447 69 D N 0.861 121.143 120.400 -0.195 0.000 2.106 69 D HA -0.209 4.431 4.640 -0.001 0.000 0.191 69 D C 1.880 178.195 176.300 0.024 0.000 0.997 69 D CA 1.629 55.591 54.000 -0.064 0.000 0.834 69 D CB -0.411 40.350 40.800 -0.065 0.000 0.956 69 D HN 0.342 nan 8.370 nan 0.000 0.448 70 I N 0.684 121.269 120.570 0.025 0.000 2.358 70 I HA -0.343 3.826 4.170 -0.001 0.000 0.257 70 I C 1.961 178.150 176.117 0.120 0.000 1.123 70 I CA 1.791 63.110 61.300 0.031 0.000 1.393 70 I CB -0.319 37.653 38.000 -0.046 0.000 1.073 70 I HN 0.080 nan 8.210 nan 0.000 0.437 71 S N -1.306 114.545 115.700 0.253 0.000 2.653 71 S HA 0.375 4.844 4.470 -0.001 0.000 0.259 71 S C 1.922 176.816 174.600 0.490 0.000 1.076 71 S CA 0.191 58.626 58.200 0.392 0.000 1.051 71 S CB 0.101 63.658 63.200 0.594 0.000 0.994 71 S HN 0.279 nan 8.310 nan 0.000 0.552 72 A N 4.116 127.111 122.820 0.292 0.000 1.942 72 A HA -0.181 4.138 4.320 -0.001 0.000 0.227 72 A C 0.536 178.282 177.584 0.270 0.000 1.445 72 A CA 2.616 54.788 52.037 0.224 0.000 0.704 72 A CB -2.202 16.837 19.000 0.065 0.000 0.841 72 A HN 0.645 nan 8.150 nan 0.000 0.495 73 P HA -0.163 nan 4.420 nan 0.000 0.216 73 P C 0.964 178.264 177.300 0.000 0.000 1.153 73 P CA 1.463 64.591 63.100 0.047 0.000 0.848 73 P CB -0.418 31.233 31.700 -0.080 0.000 0.787 74 Y N -1.162 119.115 120.300 -0.038 0.000 2.651 74 Y HA -0.061 4.488 4.550 -0.001 0.000 0.293 74 Y C 1.334 176.988 175.900 -0.410 0.000 1.151 74 Y CA 0.888 58.843 58.100 -0.242 0.000 1.362 74 Y CB -1.302 36.935 38.460 -0.371 0.000 0.973 74 Y HN -0.101 nan 8.280 nan 0.000 0.561 75 F N -0.439 119.612 119.950 0.167 0.000 2.908 75 F HA 0.290 4.816 4.527 -0.001 0.000 0.328 75 F C -0.102 175.733 175.800 0.059 0.000 1.211 75 F CA -0.572 57.497 58.000 0.115 0.000 1.291 75 F CB -0.051 39.009 39.000 0.099 0.000 0.962 75 F HN -0.241 nan 8.300 nan 0.000 0.505 76 L N 1.713 123.013 121.223 0.130 0.000 2.334 76 L HA 0.290 4.629 4.340 -0.001 0.000 0.277 76 L C -1.252 175.655 176.870 0.061 0.000 1.075 76 L CA -1.819 53.065 54.840 0.073 0.000 0.804 76 L CB 1.100 43.168 42.059 0.015 0.000 1.174 76 L HN -0.088 nan 8.230 nan 0.000 0.438 77 P HA -0.168 nan 4.420 nan 0.000 0.219 77 P C 0.994 178.316 177.300 0.037 0.000 1.144 77 P CA 1.148 64.276 63.100 0.048 0.000 0.806 77 P CB 0.326 32.047 31.700 0.034 0.000 0.771 78 S N -0.979 114.731 115.700 0.016 0.000 2.341 78 S HA -0.013 4.456 4.470 -0.001 0.000 0.216 78 S C 1.755 176.344 174.600 -0.019 0.000 1.034 78 S CA 0.777 58.975 58.200 -0.003 0.000 0.964 78 S CB -0.469 62.720 63.200 -0.019 0.000 0.882 78 S HN 0.101 nan 8.310 nan 0.000 0.469 79 K N 1.253 121.631 120.400 -0.036 0.000 2.103 79 K HA 0.052 4.372 4.320 -0.001 0.000 0.207 79 K C 1.842 178.428 176.600 -0.024 0.000 1.048 79 K CA 0.815 57.062 56.287 -0.068 0.000 0.930 79 K CB -0.701 31.730 32.500 -0.115 0.000 0.716 79 K HN 0.237 nan 8.250 nan 0.000 0.444 80 I N 2.139 122.740 120.570 0.052 0.000 2.567 80 I HA -0.244 3.925 4.170 -0.001 0.000 0.257 80 I C 1.820 178.024 176.117 0.146 0.000 1.184 80 I CA 0.895 62.289 61.300 0.156 0.000 1.451 80 I CB -0.605 37.493 38.000 0.164 0.000 1.089 80 I HN 0.208 nan 8.210 nan 0.000 0.441 81 N N 0.508 119.243 118.700 0.059 0.000 2.453 81 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 81 N C 0.914 176.423 175.510 -0.001 0.000 1.041 81 N CA 0.802 53.880 53.050 0.046 0.000 0.900 81 N CB -0.107 38.393 38.487 0.021 0.000 0.961 81 N HN 0.210 nan 8.380 nan 0.000 0.443 82 D N -1.023 119.309 120.400 -0.113 0.000 2.348 82 D HA -0.036 4.604 4.640 -0.001 0.000 0.248 82 D C -0.195 175.828 176.300 -0.461 0.000 1.142 82 D CA 0.667 54.490 54.000 -0.295 0.000 0.904 82 D CB -0.121 40.422 40.800 -0.427 0.000 0.901 82 D HN 0.538 nan 8.370 nan 0.000 0.523 83 Y N -1.273 119.080 120.300 0.089 0.000 2.610 83 Y HA 0.170 4.719 4.550 -0.001 0.000 0.254 83 Y C 1.894 177.892 175.900 0.162 0.000 1.110 83 Y CA -0.586 57.602 58.100 0.146 0.000 1.238 83 Y CB 0.675 39.217 38.460 0.137 0.000 1.322 83 Y HN -0.225 nan 8.280 nan 0.000 0.547 84 K N 1.340 121.868 120.400 0.214 0.000 1.980 84 K HA -0.251 4.069 4.320 -0.001 0.000 0.223 84 K C 0.890 177.575 176.600 0.143 0.000 1.052 84 K CA 2.800 59.178 56.287 0.151 0.000 0.974 84 K CB -0.152 32.403 32.500 0.092 0.000 0.734 84 K HN 0.217 nan 8.250 nan 0.000 0.447 85 D N -0.293 120.180 120.400 0.122 0.000 2.191 85 D HA -0.215 4.424 4.640 -0.001 0.000 0.195 85 D C 1.612 177.981 176.300 0.115 0.000 1.003 85 D CA 1.419 55.478 54.000 0.098 0.000 0.867 85 D CB -0.280 40.575 40.800 0.092 0.000 0.926 85 D HN 0.252 nan 8.370 nan 0.000 0.450 86 F N 0.632 120.648 119.950 0.109 0.000 2.128 86 F HA 0.023 4.549 4.527 -0.001 0.000 0.295 86 F C 2.017 177.868 175.800 0.085 0.000 1.100 86 F CA 0.927 58.998 58.000 0.117 0.000 1.260 86 F CB -0.083 39.044 39.000 0.212 0.000 1.009 86 F HN -0.096 nan 8.300 nan 0.000 0.476 87 I N 0.009 120.652 120.570 0.122 0.000 2.394 87 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 87 I C 2.045 178.131 176.117 -0.052 0.000 1.136 87 I CA 1.329 62.645 61.300 0.027 0.000 1.425 87 I CB -0.565 37.511 38.000 0.126 0.000 1.079 87 I HN 0.237 nan 8.210 nan 0.000 0.425 88 E N 0.922 121.107 120.200 -0.025 0.000 2.001 88 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 88 E C 2.052 178.603 176.600 -0.081 0.000 0.994 88 E CA 1.234 57.618 56.400 -0.026 0.000 0.815 88 E CB -0.304 29.393 29.700 -0.004 0.000 0.770 88 E HN 0.400 nan 8.360 nan 0.000 0.453 89 E N 0.614 120.739 120.200 -0.125 0.000 2.086 89 E HA -0.292 4.058 4.350 -0.001 0.000 0.205 89 E C 2.082 178.561 176.600 -0.201 0.000 1.027 89 E CA 2.180 58.486 56.400 -0.156 0.000 0.830 89 E CB -0.117 29.465 29.700 -0.198 0.000 0.751 89 E HN 0.166 nan 8.360 nan 0.000 0.456 90 T N 0.127 114.468 114.554 -0.356 0.000 2.684 90 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 90 T C 1.999 176.624 174.700 -0.125 0.000 1.036 90 T CA 1.719 63.631 62.100 -0.314 0.000 1.148 90 T CB -0.490 68.111 68.868 -0.445 0.000 0.863 90 T HN 0.275 nan 8.240 nan 0.000 0.436 91 S N 1.368 117.025 115.700 -0.072 0.000 2.353 91 S HA -0.204 4.265 4.470 -0.001 0.000 0.222 91 S C 2.068 176.725 174.600 0.095 0.000 1.035 91 S CA 1.781 60.028 58.200 0.078 0.000 1.025 91 S CB -0.711 62.545 63.200 0.093 0.000 0.902 91 S HN 0.547 nan 8.310 nan 0.000 0.440 92 N N 1.058 119.759 118.700 0.002 0.000 2.006 92 N HA -0.180 4.559 4.740 -0.001 0.000 0.196 92 N C 1.193 176.689 175.510 -0.022 0.000 1.057 92 N CA 2.146 55.182 53.050 -0.023 0.000 0.853 92 N CB -0.766 37.703 38.487 -0.030 0.000 1.051 92 N HN 0.381 nan 8.380 nan 0.000 0.423 93 D N 0.717 121.098 120.400 -0.032 0.000 2.254 93 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 93 D C 1.898 178.195 176.300 -0.005 0.000 0.998 93 D CA 0.705 54.690 54.000 -0.025 0.000 0.885 93 D CB -0.175 40.598 40.800 -0.045 0.000 0.915 93 D HN 0.372 nan 8.370 nan 0.000 0.460 94 L N -0.647 120.589 121.223 0.022 0.000 2.121 94 L HA 0.006 4.345 4.340 -0.001 0.000 0.200 94 L C 2.238 179.132 176.870 0.041 0.000 1.132 94 L CA 0.027 54.911 54.840 0.075 0.000 0.782 94 L CB -0.510 41.645 42.059 0.160 0.000 0.940 94 L HN -0.051 nan 8.230 nan 0.000 0.458 95 I N 0.488 121.066 120.570 0.013 0.000 2.178 95 I HA -0.452 3.717 4.170 -0.001 0.000 0.243 95 I C 2.225 178.117 176.117 -0.376 0.000 1.019 95 I CA 1.669 62.729 61.300 -0.399 0.000 1.294 95 I CB -0.366 37.295 38.000 -0.565 0.000 0.996 95 I HN 0.238 nan 8.210 nan 0.000 0.415 96 K N 0.104 120.397 120.400 -0.178 0.000 2.591 96 K HA -0.306 4.014 4.320 -0.001 0.000 0.198 96 K C 0.300 176.896 176.600 -0.005 0.000 0.669 96 K CA 2.411 58.678 56.287 -0.033 0.000 0.849 96 K CB -1.004 31.499 32.500 0.005 0.000 0.272 96 K HN 0.688 nan 8.250 nan 0.000 1.056 97 N N 1.064 119.782 118.700 0.030 0.000 2.401 97 N HA 0.195 4.934 4.740 -0.001 0.000 0.255 97 N C 0.174 175.709 175.510 0.041 0.000 1.110 97 N CA 0.207 53.298 53.050 0.068 0.000 0.949 97 N CB 1.107 39.631 38.487 0.062 0.000 1.110 97 N HN 0.518 nan 8.380 nan 0.000 0.490 98 I N -0.456 120.154 120.570 0.067 0.000 5.144 98 I HA 0.117 4.287 4.170 -0.001 0.000 0.368 98 I C -1.052 175.169 176.117 0.174 0.000 1.191 98 I CA -0.248 61.093 61.300 0.069 0.000 1.502 98 I CB 0.412 38.381 38.000 -0.052 0.000 1.842 98 I HN 0.237 nan 8.210 nan 0.000 0.617 99 D N 2.884 123.445 120.400 0.268 0.000 2.586 99 D HA 0.000 4.640 4.640 -0.001 0.000 0.234 99 D C 0.566 176.933 176.300 0.113 0.000 1.132 99 D CA 1.248 55.394 54.000 0.243 0.000 0.860 99 D CB -0.033 40.919 40.800 0.254 0.000 1.159 99 D HN 0.406 nan 8.370 nan 0.000 0.490 100 N N -0.572 118.161 118.700 0.055 0.000 2.980 100 N HA -0.193 4.546 4.740 -0.001 0.000 0.219 100 N C 0.144 175.792 175.510 0.230 0.000 0.883 100 N CA 0.701 53.812 53.050 0.102 0.000 1.018 100 N CB -0.248 38.277 38.487 0.064 0.000 1.041 100 N HN 0.288 nan 8.380 nan 0.000 0.592 101 K N 1.483 121.999 120.400 0.192 0.000 2.525 101 K HA 0.140 4.459 4.320 -0.001 0.000 0.262 101 K C -0.026 176.637 176.600 0.105 0.000 1.049 101 K CA 0.019 56.435 56.287 0.215 0.000 0.961 101 K CB 0.023 32.595 32.500 0.120 0.000 1.258 101 K HN 0.049 nan 8.250 nan 0.000 0.501 102 D N 1.218 121.587 120.400 -0.052 0.000 2.479 102 D HA 0.102 4.742 4.640 -0.001 0.000 0.218 102 D C 1.250 177.382 176.300 -0.280 0.000 1.131 102 D CA -0.240 53.451 54.000 -0.515 0.000 0.916 102 D CB 0.004 40.637 40.800 -0.278 0.000 1.022 102 D HN 0.230 nan 8.370 nan 0.000 0.515 103 I N 3.678 124.074 120.570 -0.290 0.000 2.182 103 I HA -0.354 3.815 4.170 -0.001 0.000 0.248 103 I C 1.758 177.841 176.117 -0.057 0.000 1.073 103 I CA 1.083 62.319 61.300 -0.106 0.000 1.335 103 I CB -0.857 37.061 38.000 -0.136 0.000 1.031 103 I HN 0.570 nan 8.210 nan 0.000 0.420 104 I N 0.854 121.335 120.570 -0.147 0.000 2.130 104 I HA -0.205 3.965 4.170 -0.001 0.000 0.234 104 I C 2.871 178.953 176.117 -0.059 0.000 1.067 104 I CA 1.931 63.175 61.300 -0.092 0.000 1.339 104 I CB -1.831 36.112 38.000 -0.094 0.000 1.073 104 I HN 0.299 nan 8.210 nan 0.000 0.405 105 S N 0.633 116.296 115.700 -0.062 0.000 2.399 105 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 105 S C 1.692 176.285 174.600 -0.012 0.000 1.022 105 S CA 1.082 59.264 58.200 -0.029 0.000 0.983 105 S CB -0.297 62.898 63.200 -0.008 0.000 0.803 105 S HN 0.420 nan 8.310 nan 0.000 0.480 106 E N -0.561 119.641 120.200 0.002 0.000 2.190 106 E HA 0.128 4.477 4.350 -0.001 0.000 0.191 106 E C 1.449 178.094 176.600 0.075 0.000 0.978 106 E CA 0.746 57.168 56.400 0.037 0.000 0.839 106 E CB -0.238 29.493 29.700 0.051 0.000 0.787 106 E HN 0.740 nan 8.360 nan 0.000 0.473 107 Y N 0.601 120.860 120.300 -0.068 0.000 2.488 107 Y HA 0.316 4.866 4.550 -0.001 0.000 0.262 107 Y C 2.080 177.943 175.900 -0.062 0.000 1.108 107 Y CA 0.834 58.889 58.100 -0.076 0.000 1.299 107 Y CB -0.753 37.646 38.460 -0.102 0.000 1.231 107 Y HN -0.070 nan 8.280 nan 0.000 0.507 108 A N 0.580 123.307 122.820 -0.155 0.000 1.862 108 A HA -0.255 4.065 4.320 -0.001 0.000 0.214 108 A C 2.250 179.723 177.584 -0.186 0.000 1.228 108 A CA 3.060 54.976 52.037 -0.201 0.000 0.665 108 A CB -1.577 17.386 19.000 -0.060 0.000 0.845 108 A HN 0.399 nan 8.150 nan 0.000 0.459 109 V N 0.258 120.111 119.914 -0.101 0.000 2.295 109 V HA -0.434 3.686 4.120 -0.001 0.000 0.262 109 V C 2.770 178.812 176.094 -0.087 0.000 1.098 109 V CA 2.831 65.086 62.300 -0.075 0.000 1.095 109 V CB -0.940 30.852 31.823 -0.051 0.000 0.704 109 V HN 0.573 nan 8.190 nan 0.000 0.454 110 R N -1.223 119.208 120.500 -0.114 0.000 2.055 110 R HA -0.045 4.294 4.340 -0.001 0.000 0.228 110 R C 2.327 178.543 176.300 -0.139 0.000 1.143 110 R CA 1.627 57.664 56.100 -0.105 0.000 0.945 110 R CB -0.679 29.568 30.300 -0.088 0.000 0.841 110 R HN 0.484 nan 8.270 nan 0.000 0.429 111 L N 1.870 122.931 121.223 -0.269 0.000 2.017 111 L HA -0.228 4.111 4.340 -0.001 0.000 0.234 111 L C -0.680 176.118 176.870 -0.119 0.000 1.097 111 L CA 2.246 56.929 54.840 -0.263 0.000 0.816 111 L CB -1.169 40.604 42.059 -0.477 0.000 0.914 111 L HN 0.155 nan 8.230 nan 0.000 0.444 112 P HA -0.207 nan 4.420 nan 0.000 0.216 112 P C 1.854 179.152 177.300 -0.004 0.000 1.150 112 P CA 1.987 65.068 63.100 -0.031 0.000 0.843 112 P CB -0.251 31.436 31.700 -0.022 0.000 0.787 113 V N 0.883 120.793 119.914 -0.008 0.000 2.332 113 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 113 V C 2.263 178.369 176.094 0.020 0.000 1.055 113 V CA 2.148 64.459 62.300 0.018 0.000 1.038 113 V CB -1.091 30.747 31.823 0.025 0.000 0.651 113 V HN 0.078 nan 8.190 nan 0.000 0.450 114 N N 0.289 119.008 118.700 0.031 0.000 2.080 114 N HA -0.116 4.624 4.740 -0.001 0.000 0.189 114 N C 1.810 177.385 175.510 0.109 0.000 1.036 114 N CA 1.872 54.974 53.050 0.088 0.000 0.846 114 N CB -0.336 38.228 38.487 0.129 0.000 1.015 114 N HN 0.349 nan 8.380 nan 0.000 0.423 115 I N 2.309 122.947 120.570 0.115 0.000 2.053 115 I HA -0.272 3.897 4.170 -0.001 0.000 0.227 115 I C 2.496 178.576 176.117 -0.062 0.000 1.017 115 I CA 0.995 62.337 61.300 0.070 0.000 1.315 115 I CB -1.334 36.692 38.000 0.043 0.000 1.036 115 I HN 0.068 nan 8.210 nan 0.000 0.386 116 I N 0.791 121.345 120.570 -0.025 0.000 2.181 116 I HA -0.351 3.819 4.170 -0.001 0.000 0.247 116 I C 2.924 179.006 176.117 -0.058 0.000 1.081 116 I CA 2.020 63.310 61.300 -0.017 0.000 1.340 116 I CB -0.962 37.059 38.000 0.034 0.000 1.036 116 I HN 0.376 nan 8.210 nan 0.000 0.417 117 S N -0.013 115.648 115.700 -0.065 0.000 2.348 117 S HA -0.220 4.249 4.470 -0.001 0.000 0.221 117 S C 2.143 176.648 174.600 -0.159 0.000 1.033 117 S CA 1.424 59.553 58.200 -0.118 0.000 1.010 117 S CB -0.307 62.839 63.200 -0.091 0.000 0.891 117 S HN 0.369 nan 8.310 nan 0.000 0.442 118 K N 0.838 121.132 120.400 -0.176 0.000 2.362 118 K HA 0.034 4.354 4.320 -0.001 0.000 0.200 118 K C 1.840 178.279 176.600 -0.268 0.000 1.046 118 K CA 0.879 57.004 56.287 -0.269 0.000 0.952 118 K CB -0.337 31.842 32.500 -0.535 0.000 0.753 118 K HN 0.568 nan 8.250 nan 0.000 0.466 119 I N 0.222 120.624 120.570 -0.281 0.000 2.585 119 I HA -0.186 3.984 4.170 -0.001 0.000 0.254 119 I C 2.110 178.141 176.117 -0.142 0.000 1.129 119 I CA 0.464 61.608 61.300 -0.260 0.000 1.455 119 I CB -0.112 37.706 38.000 -0.304 0.000 1.111 119 I HN 0.006 nan 8.210 nan 0.000 0.433 120 L N 0.601 121.755 121.223 -0.114 0.000 2.131 120 L HA 0.067 4.406 4.340 -0.001 0.000 0.206 120 L C 1.468 178.262 176.870 -0.126 0.000 1.087 120 L CA 1.201 55.985 54.840 -0.093 0.000 0.767 120 L CB -0.555 41.449 42.059 -0.091 0.000 0.917 120 L HN 0.533 nan 8.230 nan 0.000 0.441 121 G N 0.356 109.066 108.800 -0.149 0.000 2.155 121 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.135 121 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.135 121 G C 0.015 174.799 174.900 -0.193 0.000 1.023 121 G CA -0.714 44.306 45.100 -0.134 0.000 0.688 121 G HN 0.060 nan 8.290 nan 0.000 0.499 122 I N 1.140 121.545 120.570 -0.274 0.000 2.581 122 I HA 0.183 4.353 4.170 -0.001 0.000 0.285 122 I C -1.753 174.228 176.117 -0.227 0.000 1.129 122 I CA -2.356 58.712 61.300 -0.386 0.000 1.397 122 I CB -0.352 37.300 38.000 -0.581 0.000 1.399 122 I HN -0.081 nan 8.210 nan 0.000 0.537 123 P HA 0.054 nan 4.420 nan 0.000 0.264 123 P C 0.447 177.709 177.300 -0.063 0.000 1.193 123 P CA 0.050 63.097 63.100 -0.089 0.000 0.763 123 P CB 0.638 32.300 31.700 -0.064 0.000 0.810 124 D N 1.572 121.953 120.400 -0.032 0.000 2.248 124 D HA -0.261 4.378 4.640 -0.001 0.000 0.189 124 D C 1.894 178.201 176.300 0.011 0.000 1.011 124 D CA 2.503 56.501 54.000 -0.003 0.000 0.868 124 D CB -0.866 39.944 40.800 0.017 0.000 0.931 124 D HN 0.432 nan 8.370 nan 0.000 0.449 125 S N 0.211 115.919 115.700 0.013 0.000 2.387 125 S HA -0.215 4.254 4.470 -0.001 0.000 0.230 125 S C 1.470 176.097 174.600 0.046 0.000 1.035 125 S CA 1.541 59.757 58.200 0.026 0.000 1.014 125 S CB -0.309 62.902 63.200 0.020 0.000 0.836 125 S HN 0.169 nan 8.310 nan 0.000 0.466 126 D N 0.798 121.227 120.400 0.048 0.000 2.289 126 D HA 0.108 4.747 4.640 -0.001 0.000 0.207 126 D C 1.718 178.132 176.300 0.191 0.000 0.966 126 D CA 0.511 54.585 54.000 0.123 0.000 0.868 126 D CB -0.355 40.522 40.800 0.128 0.000 0.943 126 D HN 0.430 nan 8.370 nan 0.000 0.514 127 M N 0.872 120.521 119.600 0.081 0.000 2.103 127 M HA -0.189 4.291 4.480 -0.001 0.000 0.255 127 M C -1.047 175.349 176.300 0.161 0.000 1.074 127 M CA 2.095 57.449 55.300 0.090 0.000 1.090 127 M CB -0.841 31.779 32.600 0.034 0.000 1.325 127 M HN -0.080 nan 8.290 nan 0.000 0.403 128 P HA -0.213 nan 4.420 nan 0.000 0.216 128 P C 1.540 178.912 177.300 0.119 0.000 1.154 128 P CA 1.364 64.522 63.100 0.097 0.000 0.865 128 P CB -0.230 31.513 31.700 0.070 0.000 0.789 129 L N -1.998 119.314 121.223 0.148 0.000 1.970 129 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 129 L C 2.222 179.145 176.870 0.089 0.000 1.071 129 L CA 1.943 56.831 54.840 0.079 0.000 0.751 129 L CB -0.790 41.278 42.059 0.015 0.000 0.889 129 L HN -0.139 nan 8.230 nan 0.000 0.432 130 F N -0.034 119.954 119.950 0.062 0.000 2.171 130 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 130 F C 2.530 178.438 175.800 0.180 0.000 1.090 130 F CA 1.314 59.400 58.000 0.143 0.000 1.293 130 F CB -0.655 38.378 39.000 0.056 0.000 1.013 130 F HN 0.039 nan 8.300 nan 0.000 0.486 131 K N 0.344 120.905 120.400 0.269 0.000 2.360 131 K HA -0.162 4.157 4.320 -0.001 0.000 0.201 131 K C 1.904 178.539 176.600 0.058 0.000 1.046 131 K CA 0.611 56.982 56.287 0.140 0.000 0.945 131 K CB -0.261 32.289 32.500 0.083 0.000 0.750 131 K HN 0.221 nan 8.250 nan 0.000 0.464 132 L N -0.291 120.967 121.223 0.058 0.000 2.056 132 L HA -0.043 4.297 4.340 -0.001 0.000 0.202 132 L C 1.845 178.648 176.870 -0.111 0.000 1.086 132 L CA 1.613 56.401 54.840 -0.086 0.000 0.758 132 L CB -1.354 40.685 42.059 -0.033 0.000 0.912 132 L HN 0.266 nan 8.230 nan 0.000 0.446 133 W N 1.128 122.369 121.300 -0.097 0.000 2.316 133 W HA -0.356 4.304 4.660 -0.001 0.000 0.279 133 W C 2.688 179.229 176.519 0.037 0.000 1.208 133 W CA 2.838 60.199 57.345 0.026 0.000 1.182 133 W CB -0.423 28.991 29.460 -0.076 0.000 1.134 133 W HN 0.599 nan 8.180 nan 0.000 0.560 134 S N 0.902 116.657 115.700 0.093 0.000 2.427 134 S HA -0.386 4.083 4.470 -0.001 0.000 0.231 134 S C 1.623 176.096 174.600 -0.213 0.000 1.045 134 S CA 2.010 60.205 58.200 -0.009 0.000 1.154 134 S CB -1.496 61.716 63.200 0.020 0.000 1.093 134 S HN 0.559 nan 8.310 nan 0.000 0.422 135 D N 1.099 121.371 120.400 -0.214 0.000 2.003 135 D HA -0.232 4.407 4.640 -0.001 0.000 0.251 135 D C 1.750 177.935 176.300 -0.193 0.000 1.063 135 D CA 1.649 55.529 54.000 -0.200 0.000 0.968 135 D CB -1.499 39.172 40.800 -0.215 0.000 1.349 135 D HN 0.626 nan 8.370 nan 0.000 0.514 136 Y N 0.747 120.915 120.300 -0.219 0.000 2.704 136 Y HA -0.436 4.114 4.550 -0.001 0.000 0.318 136 Y C 2.525 178.167 175.900 -0.429 0.000 1.244 136 Y CA 1.813 59.746 58.100 -0.278 0.000 1.898 136 Y CB -1.208 37.176 38.460 -0.127 0.000 0.584 136 Y HN 0.221 nan 8.280 nan 0.000 0.597 137 I N -0.558 119.804 120.570 -0.347 0.000 2.502 137 I HA -0.256 3.914 4.170 -0.001 0.000 0.258 137 I C 1.679 177.631 176.117 -0.276 0.000 1.172 137 I CA 1.444 62.513 61.300 -0.385 0.000 1.430 137 I CB -0.734 36.934 38.000 -0.553 0.000 1.086 137 I HN 0.276 nan 8.210 nan 0.000 0.440 138 I N 2.790 123.221 120.570 -0.231 0.000 3.441 138 I HA -0.065 4.104 4.170 -0.001 0.000 0.316 138 I C 1.794 177.821 176.117 -0.150 0.000 1.214 138 I CA 0.828 62.029 61.300 -0.166 0.000 1.226 138 I CB -1.378 36.543 38.000 -0.132 0.000 0.993 138 I HN 0.593 nan 8.210 nan 0.000 0.563 139 G N 1.005 109.687 108.800 -0.197 0.000 2.320 139 G HA2 -0.493 3.467 3.960 -0.001 0.000 0.291 139 G HA3 -0.493 3.467 3.960 -0.001 0.000 0.291 139 G C 0.873 175.684 174.900 -0.148 0.000 0.994 139 G CA 1.078 46.062 45.100 -0.193 0.000 0.760 139 G HN 0.573 nan 8.290 nan 0.000 0.514 140 N N -0.960 117.672 118.700 -0.113 0.000 2.173 140 N HA 0.469 5.209 4.740 -0.001 0.000 0.184 140 N C 1.296 176.766 175.510 -0.067 0.000 1.025 140 N CA 2.600 55.614 53.050 -0.059 0.000 0.852 140 N CB -0.238 38.242 38.487 -0.011 0.000 0.998 140 N HN 1.509 nan 8.380 nan 0.000 0.427 141 K N -1.944 118.393 120.400 -0.105 0.000 2.395 141 K HA 0.893 5.213 4.320 -0.001 0.000 0.245 141 K C -0.011 176.322 176.600 -0.444 0.000 1.017 141 K CA 0.003 56.182 56.287 -0.180 0.000 0.852 141 K CB 1.007 33.450 32.500 -0.096 0.000 1.311 141 K HN 1.258 nan 8.250 nan 0.000 0.452 142 R N 1.727 121.990 120.500 -0.395 0.000 2.502 142 R HA 0.288 4.627 4.340 -0.001 0.000 0.178 142 R C -0.974 175.324 176.300 -0.002 0.000 1.235 142 R CA -0.048 55.746 56.100 -0.510 0.000 1.159 142 R CB -1.299 28.723 30.300 -0.464 0.000 1.385 142 R HN 0.773 nan 8.270 nan 0.000 0.767 143 D N -0.129 120.335 120.400 0.107 0.000 2.627 143 D HA 0.177 4.816 4.640 -0.001 0.000 0.259 143 D C 0.907 177.280 176.300 0.122 0.000 1.164 143 D CA 0.092 54.154 54.000 0.103 0.000 1.087 143 D CB 1.151 41.966 40.800 0.024 0.000 1.217 143 D HN 0.338 nan 8.370 nan 0.000 0.630 144 E N 0.882 121.109 120.200 0.046 0.000 2.153 144 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 144 E C 1.044 177.646 176.600 0.003 0.000 0.988 144 E CA 1.214 57.621 56.400 0.013 0.000 0.811 144 E CB -0.585 29.112 29.700 -0.004 0.000 0.746 144 E HN 0.418 nan 8.360 nan 0.000 0.466 145 N N 1.419 120.126 118.700 0.012 0.000 2.270 145 N HA -0.175 4.565 4.740 -0.001 0.000 0.181 145 N C 1.862 177.395 175.510 0.037 0.000 1.016 145 N CA 1.359 54.430 53.050 0.035 0.000 0.870 145 N CB -1.086 37.425 38.487 0.041 0.000 0.979 145 N HN 0.329 nan 8.380 nan 0.000 0.431 146 F N 2.354 122.171 119.950 -0.222 0.000 2.163 146 F HA 0.032 4.559 4.527 -0.001 0.000 0.297 146 F C 2.115 177.850 175.800 -0.109 0.000 1.094 146 F CA 1.262 58.987 58.000 -0.458 0.000 1.290 146 F CB -0.885 37.727 39.000 -0.647 0.000 1.017 146 F HN 0.063 nan 8.300 nan 0.000 0.483 147 N N -0.078 118.240 118.700 -0.638 0.000 2.091 147 N HA -0.339 4.400 4.740 -0.001 0.000 0.193 147 N C 2.019 177.351 175.510 -0.296 0.000 1.021 147 N CA 2.071 54.764 53.050 -0.596 0.000 0.862 147 N CB -0.947 37.422 38.487 -0.197 0.000 1.018 147 N HN 0.510 nan 8.380 nan 0.000 0.429 148 Y N 2.132 122.290 120.300 -0.237 0.000 2.070 148 Y HA -0.190 4.359 4.550 -0.001 0.000 0.279 148 Y C 2.667 178.499 175.900 -0.113 0.000 1.134 148 Y CA 2.037 60.059 58.100 -0.130 0.000 1.113 148 Y CB -0.786 37.638 38.460 -0.061 0.000 0.981 148 Y HN -0.036 nan 8.280 nan 0.000 0.487 149 V N 0.786 120.699 119.914 -0.002 0.000 2.278 149 V HA -0.411 3.709 4.120 -0.001 0.000 0.251 149 V C 2.199 178.257 176.094 -0.061 0.000 1.062 149 V CA 2.240 64.552 62.300 0.020 0.000 1.038 149 V CB -1.525 30.511 31.823 0.354 0.000 0.646 149 V HN 0.472 nan 8.190 nan 0.000 0.447 150 N N 1.368 119.994 118.700 -0.123 0.000 2.002 150 N HA -0.288 4.451 4.740 -0.001 0.000 0.199 150 N C 1.913 177.298 175.510 -0.208 0.000 1.060 150 N CA 2.438 55.419 53.050 -0.115 0.000 0.867 150 N CB -0.585 37.638 38.487 -0.440 0.000 1.069 150 N HN 0.594 nan 8.380 nan 0.000 0.430 151 N N 0.398 118.957 118.700 -0.235 0.000 2.058 151 N HA -0.233 4.506 4.740 -0.001 0.000 0.191 151 N C 1.810 177.148 175.510 -0.288 0.000 1.037 151 N CA 1.300 54.217 53.050 -0.222 0.000 0.848 151 N CB -0.369 38.016 38.487 -0.170 0.000 1.021 151 N HN 0.189 nan 8.380 nan 0.000 0.422 152 R N 0.969 121.229 120.500 -0.400 0.000 2.174 152 R HA -0.093 4.247 4.340 -0.001 0.000 0.253 152 R C 2.245 178.327 176.300 -0.364 0.000 1.165 152 R CA 1.441 57.275 56.100 -0.443 0.000 0.984 152 R CB -0.699 29.217 30.300 -0.641 0.000 0.873 152 R HN 0.437 nan 8.270 nan 0.000 0.456 153 M N -0.932 118.411 119.600 -0.428 0.000 2.287 153 M HA -0.047 4.432 4.480 -0.001 0.000 0.266 153 M C 1.498 177.520 176.300 -0.463 0.000 1.079 153 M CA 1.181 56.104 55.300 -0.629 0.000 1.146 153 M CB 0.234 32.276 32.600 -0.929 0.000 1.374 153 M HN 0.109 nan 8.290 nan 0.000 0.435 154 V N 0.334 120.041 119.914 -0.345 0.000 2.626 154 V HA -0.196 3.923 4.120 -0.001 0.000 0.252 154 V C 2.267 178.265 176.094 -0.159 0.000 1.067 154 V CA 1.626 63.791 62.300 -0.224 0.000 1.081 154 V CB -0.626 31.102 31.823 -0.158 0.000 0.686 154 V HN 0.479 nan 8.190 nan 0.000 0.468 155 S N -0.307 115.290 115.700 -0.172 0.000 2.336 155 S HA -0.133 4.337 4.470 -0.001 0.000 0.214 155 S C 2.149 176.691 174.600 -0.096 0.000 1.032 155 S CA 0.990 59.119 58.200 -0.119 0.000 1.001 155 S CB -0.331 62.790 63.200 -0.132 0.000 0.953 155 S HN 0.421 nan 8.310 nan 0.000 0.430 156 R N 0.822 121.261 120.500 -0.103 0.000 2.112 156 R HA -0.118 4.221 4.340 -0.001 0.000 0.242 156 R C 2.304 178.574 176.300 -0.051 0.000 1.137 156 R CA 1.160 57.236 56.100 -0.040 0.000 0.944 156 R CB -1.428 28.895 30.300 0.040 0.000 0.857 156 R HN 0.329 nan 8.270 nan 0.000 0.435 157 L N 1.162 122.350 121.223 -0.058 0.000 2.064 157 L HA -0.226 4.113 4.340 -0.001 0.000 0.216 157 L C 2.175 178.849 176.870 -0.326 0.000 1.077 157 L CA 1.648 56.377 54.840 -0.185 0.000 0.766 157 L CB -0.715 41.237 42.059 -0.179 0.000 0.890 157 L HN 0.127 nan 8.230 nan 0.000 0.435 158 L N -0.323 120.824 121.223 -0.127 0.000 2.007 158 L HA -0.164 4.176 4.340 -0.001 0.000 0.205 158 L C 2.592 179.479 176.870 0.027 0.000 1.073 158 L CA 2.098 56.948 54.840 0.017 0.000 0.744 158 L CB -0.969 41.113 42.059 0.040 0.000 0.898 158 L HN 0.519 nan 8.230 nan 0.000 0.435 159 E N -0.599 119.595 120.200 -0.010 0.000 2.171 159 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 159 E C 2.028 178.624 176.600 -0.007 0.000 0.997 159 E CA 1.315 57.715 56.400 0.000 0.000 0.810 159 E CB 0.021 29.712 29.700 -0.014 0.000 0.738 159 E HN 0.428 nan 8.360 nan 0.000 0.467 160 I N 0.196 120.725 120.570 -0.069 0.000 2.439 160 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 160 I C 2.004 178.111 176.117 -0.017 0.000 1.139 160 I CA 1.077 62.319 61.300 -0.097 0.000 1.438 160 I CB -1.158 36.711 38.000 -0.219 0.000 1.085 160 I HN 0.211 nan 8.210 nan 0.000 0.427 161 F N 1.827 121.760 119.950 -0.029 0.000 2.060 161 F HA -0.225 4.301 4.527 -0.001 0.000 0.295 161 F C 2.503 178.284 175.800 -0.031 0.000 1.120 161 F CA 0.982 58.961 58.000 -0.035 0.000 1.205 161 F CB -0.181 38.799 39.000 -0.033 0.000 0.986 161 F HN -0.014 nan 8.300 nan 0.000 0.470 162 K N 0.201 120.713 120.400 0.187 0.000 2.173 162 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 162 K C 1.795 178.431 176.600 0.061 0.000 1.046 162 K CA 1.425 57.764 56.287 0.087 0.000 0.929 162 K CB -0.373 32.162 32.500 0.058 0.000 0.720 162 K HN 0.180 nan 8.250 nan 0.000 0.453 163 S N 0.839 116.576 115.700 0.061 0.000 2.363 163 S HA -0.072 4.397 4.470 -0.001 0.000 0.184 163 S C 0.363 174.985 174.600 0.037 0.000 1.256 163 S CA 1.238 59.459 58.200 0.034 0.000 1.818 163 S CB -0.184 63.026 63.200 0.016 0.000 0.781 163 S HN 0.466 nan 8.310 nan 0.000 0.371 164 D N -2.302 118.121 120.400 0.038 0.000 3.554 164 D HA 0.589 5.228 4.640 -0.001 0.000 0.366 164 D C -0.713 175.604 176.300 0.028 0.000 1.537 164 D CA -0.250 53.771 54.000 0.035 0.000 0.876 164 D CB 0.527 41.339 40.800 0.021 0.000 1.474 164 D HN 0.524 nan 8.370 nan 0.000 0.542 165 S N -2.661 113.054 115.700 0.025 0.000 2.664 165 S HA 0.207 4.677 4.470 -0.001 0.000 0.271 165 S C -1.639 172.996 174.600 0.059 0.000 0.950 165 S CA -0.011 58.206 58.200 0.028 0.000 1.008 165 S CB 0.009 63.210 63.200 0.001 0.000 1.279 165 S HN 0.949 nan 8.310 nan 0.000 0.462 166 H N 0.157 119.213 119.070 -0.024 0.000 3.241 166 H HA 0.325 4.880 4.556 -0.001 0.000 0.260 166 H C 0.624 175.943 175.328 -0.014 0.000 1.084 166 H CA 0.780 56.824 56.048 -0.008 0.000 1.203 166 H CB 0.242 30.001 29.762 -0.005 0.000 1.524 166 H HN 0.693 nan 8.280 nan 0.000 0.521 167 G N 1.462 110.204 108.800 -0.097 0.000 2.507 167 G HA2 0.241 4.201 3.960 -0.001 0.000 0.271 167 G HA3 0.241 4.201 3.960 -0.001 0.000 0.271 167 G C 1.221 176.000 174.900 -0.201 0.000 1.189 167 G CA -0.465 44.543 45.100 -0.152 0.000 0.859 167 G HN 0.175 nan 8.290 nan 0.000 0.542 168 I N 0.979 121.420 120.570 -0.215 0.000 2.300 168 I HA -0.241 3.929 4.170 -0.001 0.000 0.252 168 I C 2.740 178.795 176.117 -0.103 0.000 1.119 168 I CA 1.103 62.267 61.300 -0.227 0.000 1.384 168 I CB -0.966 37.000 38.000 -0.057 0.000 1.062 168 I HN 0.529 nan 8.210 nan 0.000 0.426 169 I N 1.140 121.699 120.570 -0.019 0.000 2.121 169 I HA -0.417 3.752 4.170 -0.001 0.000 0.243 169 I C 2.402 178.641 176.117 0.203 0.000 1.047 169 I CA 2.380 63.760 61.300 0.134 0.000 1.308 169 I CB -0.569 37.437 38.000 0.009 0.000 1.015 169 I HN 0.363 nan 8.210 nan 0.000 0.410 170 N N 0.560 119.283 118.700 0.039 0.000 2.250 170 N HA -0.107 4.632 4.740 -0.001 0.000 0.181 170 N C 1.675 177.120 175.510 -0.110 0.000 1.017 170 N CA 1.064 54.109 53.050 -0.008 0.000 0.866 170 N CB -0.153 38.322 38.487 -0.020 0.000 0.985 170 N HN 0.131 nan 8.380 nan 0.000 0.429 171 V N 0.777 120.572 119.914 -0.198 0.000 2.277 171 V HA -0.276 3.844 4.120 -0.001 0.000 0.253 171 V C 2.246 178.205 176.094 -0.226 0.000 1.067 171 V CA 1.490 63.615 62.300 -0.292 0.000 1.047 171 V CB -0.745 30.720 31.823 -0.597 0.000 0.649 171 V HN 0.249 nan 8.190 nan 0.000 0.447 172 L N 0.168 121.256 121.223 -0.224 0.000 1.899 172 L HA -0.030 4.309 4.340 -0.001 0.000 0.220 172 L C 2.647 179.331 176.870 -0.310 0.000 1.091 172 L CA 2.317 56.983 54.840 -0.290 0.000 0.781 172 L CB -1.393 40.498 42.059 -0.282 0.000 0.886 172 L HN 0.251 nan 8.230 nan 0.000 0.430 173 A N -0.910 121.645 122.820 -0.443 0.000 2.039 173 A HA -0.253 4.066 4.320 -0.001 0.000 0.228 173 A C 1.424 178.829 177.584 -0.299 0.000 1.379 173 A CA 2.081 53.794 52.037 -0.539 0.000 0.704 173 A CB -1.714 16.917 19.000 -0.616 0.000 0.831 173 A HN 0.514 nan 8.150 nan 0.000 0.514 174 G N -1.394 107.281 108.800 -0.209 0.000 2.744 174 G HA2 0.617 4.576 3.960 -0.001 0.000 0.309 174 G HA3 0.617 4.576 3.960 -0.001 0.000 0.309 174 G C -0.403 174.422 174.900 -0.124 0.000 1.328 174 G CA 0.696 45.709 45.100 -0.144 0.000 1.034 174 G HN 1.712 nan 8.290 nan 0.000 0.518 175 S N 0.098 115.723 115.700 -0.125 0.000 2.646 175 S HA 0.507 4.976 4.470 -0.001 0.000 0.278 175 S C -0.560 173.963 174.600 -0.128 0.000 0.779 175 S CA -0.067 58.068 58.200 -0.107 0.000 1.198 175 S CB -0.006 63.138 63.200 -0.094 0.000 1.492 175 S HN 2.231 nan 8.310 nan 0.000 0.456 176 S N 1.098 116.728 115.700 -0.117 0.000 2.688 176 S HA 0.867 5.337 4.470 -0.001 0.000 0.275 176 S C -1.815 172.699 174.600 -0.143 0.000 1.175 176 S CA -1.103 57.013 58.200 -0.141 0.000 0.818 176 S CB 1.271 64.398 63.200 -0.122 0.000 1.157 176 S HN 1.258 nan 8.310 nan 0.000 0.482 177 L N 1.544 122.658 121.223 -0.181 0.000 2.354 177 L HA 0.594 4.934 4.340 -0.001 0.000 0.269 177 L C 0.245 177.032 176.870 -0.139 0.000 1.005 177 L CA -0.609 54.125 54.840 -0.176 0.000 0.819 177 L CB 1.237 43.136 42.059 -0.267 0.000 1.311 177 L HN 1.207 nan 8.230 nan 0.000 0.423 178 K N 3.322 123.663 120.400 -0.098 0.000 4.116 178 K HA -0.290 4.029 4.320 -0.001 0.000 0.277 178 K C 0.370 176.934 176.600 -0.060 0.000 0.835 178 K CA 0.684 56.930 56.287 -0.067 0.000 0.740 178 K CB -0.714 31.752 32.500 -0.057 0.000 1.714 178 K HN 0.849 nan 8.250 nan 0.000 0.433 179 N N 0.814 119.480 118.700 -0.055 0.000 2.699 179 N HA -0.243 4.497 4.740 -0.001 0.000 0.256 179 N C -1.103 174.377 175.510 -0.049 0.000 0.993 179 N CA 1.903 54.925 53.050 -0.046 0.000 0.759 179 N CB -0.454 38.014 38.487 -0.032 0.000 0.906 179 N HN 0.725 nan 8.380 nan 0.000 0.541 180 R N 0.878 121.337 120.500 -0.067 0.000 3.190 180 R HA 0.068 4.407 4.340 -0.001 0.000 0.244 180 R C -0.828 175.421 176.300 -0.085 0.000 1.788 180 R CA -0.662 55.399 56.100 -0.065 0.000 1.160 180 R CB 0.438 30.700 30.300 -0.063 0.000 1.494 180 R HN 0.225 nan 8.270 nan 0.000 0.499 181 K N 4.125 124.483 120.400 -0.071 0.000 2.419 181 K HA 0.010 4.329 4.320 -0.001 0.000 0.282 181 K C 0.054 176.612 176.600 -0.071 0.000 1.056 181 K CA -0.297 55.942 56.287 -0.081 0.000 1.035 181 K CB 0.423 32.881 32.500 -0.070 0.000 0.921 181 K HN 0.371 nan 8.250 nan 0.000 0.472 182 L N 3.719 124.889 121.223 -0.089 0.000 2.498 182 L HA -0.049 4.291 4.340 -0.001 0.000 0.293 182 L C 0.421 177.278 176.870 -0.022 0.000 1.271 182 L CA 1.145 55.959 54.840 -0.043 0.000 0.831 182 L CB 0.465 42.493 42.059 -0.052 0.000 1.091 182 L HN 0.736 nan 8.230 nan 0.000 0.535 183 T N 2.408 116.983 114.554 0.035 0.000 2.899 183 T HA 0.149 4.498 4.350 -0.001 0.000 0.284 183 T C 1.105 175.816 174.700 0.019 0.000 1.004 183 T CA -0.488 61.630 62.100 0.029 0.000 1.043 183 T CB 1.062 69.968 68.868 0.064 0.000 1.013 183 T HN 0.556 nan 8.240 nan 0.000 0.518 184 M N 1.141 120.748 119.600 0.011 0.000 2.374 184 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 184 M C 1.582 177.935 176.300 0.088 0.000 1.067 184 M CA 1.328 56.644 55.300 0.027 0.000 1.103 184 M CB -0.450 32.171 32.600 0.035 0.000 1.402 184 M HN 0.711 nan 8.290 nan 0.000 0.444 185 D N -0.696 119.751 120.400 0.079 0.000 2.137 185 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 185 D C 1.705 178.077 176.300 0.119 0.000 0.970 185 D CA 1.202 55.255 54.000 0.089 0.000 0.837 185 D CB 0.125 40.967 40.800 0.070 0.000 0.981 185 D HN 0.455 nan 8.370 nan 0.000 0.475 186 E N 0.482 120.765 120.200 0.137 0.000 2.028 186 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 186 E C 2.122 178.863 176.600 0.234 0.000 0.988 186 E CA 0.805 57.328 56.400 0.204 0.000 0.799 186 E CB -0.096 29.775 29.700 0.285 0.000 0.755 186 E HN 0.311 nan 8.360 nan 0.000 0.447 187 K N 0.613 121.106 120.400 0.156 0.000 2.059 187 K HA -0.182 4.137 4.320 -0.001 0.000 0.212 187 K C 2.232 179.037 176.600 0.342 0.000 1.050 187 K CA 1.284 57.657 56.287 0.143 0.000 0.927 187 K CB -0.157 32.290 32.500 -0.089 0.000 0.714 187 K HN 0.094 nan 8.250 nan 0.000 0.447 188 I N 1.825 122.573 120.570 0.295 0.000 2.072 188 I HA -0.276 3.894 4.170 -0.001 0.000 0.235 188 I C 2.102 178.315 176.117 0.161 0.000 1.058 188 I CA 1.642 63.068 61.300 0.211 0.000 1.320 188 I CB -1.000 37.068 38.000 0.114 0.000 1.047 188 I HN 0.189 nan 8.210 nan 0.000 0.397 189 K N -0.036 120.449 120.400 0.142 0.000 2.059 189 K HA -0.285 4.035 4.320 -0.001 0.000 0.212 189 K C 2.229 178.904 176.600 0.126 0.000 1.050 189 K CA 2.065 58.417 56.287 0.109 0.000 0.927 189 K CB -0.704 31.842 32.500 0.077 0.000 0.714 189 K HN 0.260 nan 8.250 nan 0.000 0.447 190 Y N 1.524 121.857 120.300 0.055 0.000 2.102 190 Y HA -0.289 4.261 4.550 -0.001 0.000 0.280 190 Y C 2.015 177.955 175.900 0.067 0.000 1.178 190 Y CA 1.727 59.865 58.100 0.064 0.000 1.146 190 Y CB -0.106 38.470 38.460 0.193 0.000 0.968 190 Y HN -0.001 nan 8.280 nan 0.000 0.504 191 I N -0.319 120.468 120.570 0.360 0.000 2.394 191 I HA -0.351 3.819 4.170 -0.001 0.000 0.251 191 I C 2.257 178.446 176.117 0.121 0.000 1.136 191 I CA 1.150 62.588 61.300 0.229 0.000 1.425 191 I CB -0.345 37.741 38.000 0.143 0.000 1.079 191 I HN 0.395 nan 8.210 nan 0.000 0.425 192 M N -0.166 119.492 119.600 0.097 0.000 2.086 192 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 192 M C 2.480 178.901 176.300 0.202 0.000 1.067 192 M CA 1.730 57.126 55.300 0.161 0.000 1.116 192 M CB -0.605 32.107 32.600 0.187 0.000 1.348 192 M HN 0.251 nan 8.290 nan 0.000 0.407 193 L N 1.074 122.318 121.223 0.036 0.000 2.012 193 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 193 L C 2.237 179.068 176.870 -0.065 0.000 1.073 193 L CA 1.728 56.512 54.840 -0.093 0.000 0.748 193 L CB -0.540 41.300 42.059 -0.365 0.000 0.891 193 L HN 0.224 nan 8.230 nan 0.000 0.431 194 L N -1.272 119.927 121.223 -0.041 0.000 2.083 194 L HA -0.242 4.097 4.340 -0.001 0.000 0.209 194 L C 2.474 179.390 176.870 0.076 0.000 1.083 194 L CA 1.285 56.130 54.840 0.007 0.000 0.752 194 L CB -0.463 41.660 42.059 0.106 0.000 0.899 194 L HN 0.325 nan 8.230 nan 0.000 0.433 195 I N 0.018 120.673 120.570 0.142 0.000 2.110 195 I HA -0.321 3.849 4.170 -0.001 0.000 0.236 195 I C 2.478 178.709 176.117 0.189 0.000 1.068 195 I CA 1.472 62.898 61.300 0.210 0.000 1.333 195 I CB -0.197 38.024 38.000 0.370 0.000 1.054 195 I HN 0.121 nan 8.210 nan 0.000 0.402 196 I N 0.823 121.524 120.570 0.219 0.000 2.182 196 I HA -0.360 3.810 4.170 -0.001 0.000 0.248 196 I C 2.509 178.642 176.117 0.028 0.000 1.073 196 I CA 1.912 63.261 61.300 0.082 0.000 1.335 196 I CB -1.022 37.004 38.000 0.042 0.000 1.031 196 I HN 0.386 nan 8.210 nan 0.000 0.420 197 G N 0.190 109.003 108.800 0.021 0.000 2.424 197 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.214 197 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.214 197 G C 1.659 176.573 174.900 0.024 0.000 1.202 197 G CA 0.656 45.757 45.100 0.001 0.000 0.793 197 G HN 0.502 nan 8.290 nan 0.000 0.534 198 G N 0.149 108.975 108.800 0.042 0.000 2.615 198 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.213 198 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.213 198 G C 1.292 176.219 174.900 0.045 0.000 1.135 198 G CA 1.012 46.145 45.100 0.055 0.000 0.772 198 G HN 0.420 nan 8.290 nan 0.000 0.542 199 N N -0.416 118.306 118.700 0.036 0.000 2.528 199 N HA 0.027 4.766 4.740 -0.001 0.000 0.208 199 N C 1.514 177.022 175.510 -0.003 0.000 1.218 199 N CA -0.307 52.754 53.050 0.018 0.000 1.112 199 N CB -0.432 38.070 38.487 0.025 0.000 1.423 199 N HN -0.053 nan 8.380 nan 0.000 0.497 200 E N 1.003 121.191 120.200 -0.020 0.000 2.351 200 E HA -0.304 4.046 4.350 -0.001 0.000 0.249 200 E C 1.778 178.361 176.600 -0.028 0.000 1.062 200 E CA 3.069 59.447 56.400 -0.037 0.000 1.066 200 E CB -0.807 28.857 29.700 -0.060 0.000 0.955 200 E HN 0.618 nan 8.360 nan 0.000 0.504 201 T N -2.056 112.483 114.554 -0.025 0.000 2.759 201 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 201 T C 1.964 176.670 174.700 0.010 0.000 1.042 201 T CA 2.306 64.395 62.100 -0.017 0.000 1.140 201 T CB -0.896 67.963 68.868 -0.015 0.000 0.864 201 T HN 0.119 nan 8.240 nan 0.000 0.455 202 T N 1.394 115.964 114.554 0.026 0.000 2.929 202 T HA -0.067 4.282 4.350 -0.001 0.000 0.271 202 T C 2.047 176.761 174.700 0.023 0.000 1.085 202 T CA 1.563 63.689 62.100 0.044 0.000 1.125 202 T CB -0.704 68.192 68.868 0.047 0.000 0.874 202 T HN 0.491 nan 8.240 nan 0.000 0.494 203 T N 2.247 116.803 114.554 0.003 0.000 2.706 203 T HA -0.064 4.285 4.350 -0.001 0.000 0.255 203 T C 2.092 176.801 174.700 0.015 0.000 1.048 203 T CA 0.739 62.834 62.100 -0.007 0.000 1.153 203 T CB -0.373 68.483 68.868 -0.021 0.000 0.865 203 T HN 0.344 nan 8.240 nan 0.000 0.414 204 N N 1.834 120.547 118.700 0.020 0.000 2.106 204 N HA -0.180 4.560 4.740 -0.001 0.000 0.200 204 N C 1.795 177.344 175.510 0.066 0.000 1.014 204 N CA 1.315 54.393 53.050 0.047 0.000 0.891 204 N CB -0.998 37.499 38.487 0.017 0.000 1.069 204 N HN 0.196 nan 8.380 nan 0.000 0.490 205 L N 1.645 122.899 121.223 0.052 0.000 1.963 205 L HA -0.153 4.187 4.340 -0.001 0.000 0.220 205 L C 2.273 179.198 176.870 0.091 0.000 1.076 205 L CA 1.486 56.369 54.840 0.072 0.000 0.772 205 L CB -0.940 41.156 42.059 0.061 0.000 0.892 205 L HN 0.206 nan 8.230 nan 0.000 0.435 206 I N -0.448 120.169 120.570 0.079 0.000 2.227 206 I HA -0.372 3.798 4.170 -0.001 0.000 0.250 206 I C 2.294 178.447 176.117 0.060 0.000 1.087 206 I CA 1.691 63.044 61.300 0.088 0.000 1.352 206 I CB -1.009 37.036 38.000 0.076 0.000 1.043 206 I HN 0.568 nan 8.210 nan 0.000 0.425 207 G N -0.171 108.635 108.800 0.010 0.000 2.426 207 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.214 207 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.214 207 G C 1.285 176.190 174.900 0.007 0.000 1.156 207 G CA 0.408 45.437 45.100 -0.120 0.000 0.802 207 G HN 0.319 nan 8.290 nan 0.000 0.534 208 N N 0.349 119.135 118.700 0.143 0.000 2.205 208 N HA -0.043 4.697 4.740 -0.001 0.000 0.186 208 N C 2.197 177.867 175.510 0.267 0.000 1.015 208 N CA 0.998 54.200 53.050 0.254 0.000 0.862 208 N CB -0.170 38.468 38.487 0.253 0.000 0.986 208 N HN 0.307 nan 8.380 nan 0.000 0.429 209 M N -0.134 119.578 119.600 0.187 0.000 2.081 209 M HA -0.009 4.470 4.480 -0.001 0.000 0.261 209 M C 1.694 178.131 176.300 0.227 0.000 1.075 209 M CA 1.220 56.661 55.300 0.234 0.000 1.133 209 M CB -0.409 32.368 32.600 0.294 0.000 1.330 209 M HN 0.076 nan 8.290 nan 0.000 0.414 210 I N -0.269 120.375 120.570 0.123 0.000 2.657 210 I HA -0.273 3.897 4.170 -0.001 0.000 0.261 210 I C 2.550 178.700 176.117 0.056 0.000 1.212 210 I CA 1.037 62.371 61.300 0.057 0.000 1.453 210 I CB -0.672 37.315 38.000 -0.022 0.000 1.092 210 I HN 0.357 nan 8.210 nan 0.000 0.452 211 R N 1.197 121.760 120.500 0.105 0.000 2.075 211 R HA -0.063 4.277 4.340 -0.001 0.000 0.226 211 R C 2.274 178.709 176.300 0.225 0.000 1.114 211 R CA 0.954 57.163 56.100 0.180 0.000 0.972 211 R CB -0.126 30.347 30.300 0.288 0.000 0.869 211 R HN 0.122 nan 8.270 nan 0.000 0.437 212 V N 1.830 121.876 119.914 0.220 0.000 2.287 212 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 212 V C 2.467 178.574 176.094 0.022 0.000 1.053 212 V CA 1.548 63.881 62.300 0.055 0.000 1.027 212 V CB -0.425 31.246 31.823 -0.252 0.000 0.646 212 V HN 0.330 nan 8.190 nan 0.000 0.447 213 I N 0.170 120.783 120.570 0.072 0.000 2.127 213 I HA -0.263 3.907 4.170 -0.001 0.000 0.241 213 I C 2.511 178.654 176.117 0.044 0.000 1.075 213 I CA 2.015 63.328 61.300 0.022 0.000 1.334 213 I CB -1.403 36.600 38.000 0.004 0.000 1.040 213 I HN 0.498 nan 8.210 nan 0.000 0.405 214 D N 1.244 121.689 120.400 0.076 0.000 2.154 214 D HA -0.260 4.380 4.640 -0.001 0.000 0.190 214 D C 1.756 178.124 176.300 0.114 0.000 1.003 214 D CA 1.934 55.993 54.000 0.099 0.000 0.849 214 D CB 0.045 40.921 40.800 0.125 0.000 0.942 214 D HN 0.523 nan 8.370 nan 0.000 0.446 215 E N -0.320 119.961 120.200 0.135 0.000 2.418 215 E HA -0.028 4.322 4.350 -0.001 0.000 0.197 215 E C 0.122 176.772 176.600 0.083 0.000 1.026 215 E CA 0.395 56.876 56.400 0.135 0.000 0.862 215 E CB 0.082 29.898 29.700 0.194 0.000 0.799 215 E HN 0.290 nan 8.360 nan 0.000 0.518 216 N N 0.811 119.538 118.700 0.045 0.000 2.653 216 N HA 0.086 4.825 4.740 -0.001 0.000 0.261 216 N C -2.250 173.265 175.510 0.007 0.000 1.216 216 N CA -0.883 52.179 53.050 0.020 0.000 0.784 216 N CB 1.821 40.299 38.487 -0.014 0.000 1.327 216 N HN -0.047 nan 8.380 nan 0.000 0.539 217 P HA -0.088 nan 4.420 nan 0.000 0.220 217 P C 0.574 177.873 177.300 -0.001 0.000 1.152 217 P CA 1.082 64.186 63.100 0.006 0.000 0.812 217 P CB 0.310 32.019 31.700 0.016 0.000 0.792 218 D N -0.496 119.911 120.400 0.012 0.000 2.403 218 D HA -0.116 4.524 4.640 -0.001 0.000 0.227 218 D C 1.660 177.970 176.300 0.017 0.000 0.995 218 D CA 0.313 54.323 54.000 0.016 0.000 0.928 218 D CB -0.370 40.446 40.800 0.027 0.000 0.887 218 D HN 0.182 nan 8.370 nan 0.000 0.529 219 I N 0.679 121.253 120.570 0.006 0.000 2.867 219 I HA 0.005 4.175 4.170 -0.001 0.000 0.265 219 I C 2.153 178.242 176.117 -0.047 0.000 1.162 219 I CA -0.016 61.293 61.300 0.015 0.000 1.471 219 I CB -0.016 38.002 38.000 0.028 0.000 1.123 219 I HN -0.144 nan 8.210 nan 0.000 0.440 220 I N 0.958 121.474 120.570 -0.090 0.000 2.151 220 I HA -0.482 3.688 4.170 -0.001 0.000 0.236 220 I C 2.081 178.128 176.117 -0.116 0.000 1.000 220 I CA 2.226 63.444 61.300 -0.136 0.000 1.285 220 I CB -0.731 37.215 38.000 -0.089 0.000 0.994 220 I HN 0.298 nan 8.210 nan 0.000 0.396 221 D N 0.328 120.692 120.400 -0.059 0.000 2.097 221 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 221 D C 1.740 178.024 176.300 -0.027 0.000 0.989 221 D CA 1.639 55.615 54.000 -0.040 0.000 0.827 221 D CB -0.535 40.254 40.800 -0.019 0.000 0.966 221 D HN 0.358 nan 8.370 nan 0.000 0.456 222 D N 0.601 120.999 120.400 -0.004 0.000 2.192 222 D HA -0.200 4.440 4.640 -0.001 0.000 0.189 222 D C 1.909 178.232 176.300 0.039 0.000 1.007 222 D CA 1.988 56.009 54.000 0.034 0.000 0.859 222 D CB -0.239 40.605 40.800 0.073 0.000 0.936 222 D HN 0.177 nan 8.370 nan 0.000 0.447 223 A N -0.466 122.349 122.820 -0.009 0.000 2.067 223 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 223 A C 2.282 179.827 177.584 -0.065 0.000 1.158 223 A CA 0.662 52.669 52.037 -0.049 0.000 0.661 223 A CB -0.499 18.223 19.000 -0.463 0.000 0.801 223 A HN 0.287 nan 8.150 nan 0.000 0.452 224 L N -0.991 120.187 121.223 -0.075 0.000 2.156 224 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 224 L C 2.406 179.272 176.870 -0.008 0.000 1.095 224 L CA 1.294 56.104 54.840 -0.050 0.000 0.770 224 L CB -0.268 41.760 42.059 -0.051 0.000 0.914 224 L HN 0.336 nan 8.230 nan 0.000 0.439 225 K N -0.432 119.972 120.400 0.007 0.000 2.167 225 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 225 K C 0.623 177.248 176.600 0.042 0.000 1.052 225 K CA 0.538 56.839 56.287 0.023 0.000 0.956 225 K CB 0.067 32.581 32.500 0.024 0.000 0.735 225 K HN 0.234 nan 8.250 nan 0.000 0.451 226 N N 0.240 118.977 118.700 0.062 0.000 2.558 226 N HA 0.153 4.892 4.740 -0.001 0.000 0.285 226 N C -0.017 175.574 175.510 0.135 0.000 1.112 226 N CA -0.267 52.838 53.050 0.091 0.000 0.857 226 N CB 1.014 39.560 38.487 0.098 0.000 1.376 226 N HN -0.116 nan 8.380 nan 0.000 0.526 227 R N 0.836 121.413 120.500 0.129 0.000 2.112 227 R HA 0.108 4.448 4.340 -0.001 0.000 0.216 227 R C 1.695 178.134 176.300 0.232 0.000 1.080 227 R CA 0.806 57.014 56.100 0.180 0.000 0.996 227 R CB 0.134 30.510 30.300 0.126 0.000 0.902 227 R HN 0.432 nan 8.270 nan 0.000 0.449 228 S N 0.104 115.907 115.700 0.173 0.000 2.370 228 S HA -0.127 4.342 4.470 -0.001 0.000 0.226 228 S C 1.975 176.684 174.600 0.183 0.000 1.033 228 S CA 1.366 59.667 58.200 0.169 0.000 1.011 228 S CB -0.486 62.790 63.200 0.126 0.000 0.852 228 S HN 0.593 nan 8.310 nan 0.000 0.457 229 G N 0.939 109.842 108.800 0.173 0.000 2.476 229 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 229 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 229 G C 1.220 176.250 174.900 0.217 0.000 1.164 229 G CA 0.882 46.078 45.100 0.160 0.000 0.768 229 G HN 0.471 nan 8.290 nan 0.000 0.560 230 F N 1.281 121.332 119.950 0.168 0.000 2.051 230 F HA -0.100 4.426 4.527 -0.001 0.000 0.296 230 F C 2.845 178.832 175.800 0.312 0.000 1.122 230 F CA 1.587 59.759 58.000 0.286 0.000 1.201 230 F CB -0.570 38.559 39.000 0.216 0.000 0.978 230 F HN 0.007 nan 8.300 nan 0.000 0.472 231 V N 0.383 120.446 119.914 0.247 0.000 2.282 231 V HA -0.340 3.779 4.120 -0.001 0.000 0.249 231 V C 2.353 178.507 176.094 0.101 0.000 1.057 231 V CA 2.249 64.635 62.300 0.144 0.000 1.032 231 V CB -0.908 31.051 31.823 0.227 0.000 0.645 231 V HN 0.342 nan 8.190 nan 0.000 0.447 232 E N 0.716 121.006 120.200 0.151 0.000 2.033 232 E HA -0.285 4.065 4.350 -0.001 0.000 0.199 232 E C 2.119 178.784 176.600 0.108 0.000 1.011 232 E CA 2.108 58.619 56.400 0.185 0.000 0.815 232 E CB -0.440 29.349 29.700 0.147 0.000 0.755 232 E HN 0.636 nan 8.360 nan 0.000 0.451 233 E N -0.390 119.757 120.200 -0.088 0.000 2.058 233 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 233 E C 1.894 178.312 176.600 -0.305 0.000 0.997 233 E CA 2.300 58.470 56.400 -0.382 0.000 0.801 233 E CB -0.759 28.291 29.700 -1.083 0.000 0.746 233 E HN 0.353 nan 8.360 nan 0.000 0.450 234 T N 1.436 115.937 114.554 -0.088 0.000 2.516 234 T HA -0.248 4.101 4.350 -0.001 0.000 0.261 234 T C 1.920 176.639 174.700 0.032 0.000 1.130 234 T CA 1.989 64.178 62.100 0.149 0.000 1.193 234 T CB -0.849 68.005 68.868 -0.024 0.000 0.864 234 T HN 0.175 nan 8.240 nan 0.000 0.410 235 L N 0.983 122.161 121.223 -0.074 0.000 2.119 235 L HA -0.326 4.013 4.340 -0.001 0.000 0.226 235 L C 2.901 179.546 176.870 -0.375 0.000 1.093 235 L CA 2.146 56.820 54.840 -0.277 0.000 0.806 235 L CB -0.699 41.061 42.059 -0.499 0.000 0.902 235 L HN 0.283 nan 8.230 nan 0.000 0.444 236 R N -0.967 119.326 120.500 -0.346 0.000 2.092 236 R HA -0.217 4.123 4.340 -0.001 0.000 0.231 236 R C 2.351 178.564 176.300 -0.146 0.000 1.119 236 R CA 1.757 57.696 56.100 -0.268 0.000 0.970 236 R CB -0.562 29.721 30.300 -0.030 0.000 0.864 236 R HN 0.342 nan 8.270 nan 0.000 0.440 237 Y N 0.111 120.283 120.300 -0.214 0.000 2.092 237 Y HA -0.123 4.427 4.550 -0.001 0.000 0.282 237 Y C 0.277 176.091 175.900 -0.143 0.000 1.126 237 Y CA 1.558 59.520 58.100 -0.231 0.000 1.111 237 Y CB -0.008 38.301 38.460 -0.252 0.000 0.987 237 Y HN -0.000 nan 8.280 nan 0.000 0.489 238 Y N 0.704 121.067 120.300 0.106 0.000 2.842 238 Y HA 0.298 4.847 4.550 -0.001 0.000 0.334 238 Y C 0.001 175.868 175.900 -0.054 0.000 1.019 238 Y CA -1.239 56.867 58.100 0.009 0.000 1.258 238 Y CB 0.631 39.152 38.460 0.103 0.000 1.106 238 Y HN -0.188 nan 8.280 nan 0.000 0.545 239 S N 4.360 120.085 115.700 0.041 0.000 2.510 239 S HA 0.039 4.509 4.470 -0.001 0.000 0.279 239 S C -1.722 172.845 174.600 -0.055 0.000 1.284 239 S CA -1.024 57.129 58.200 -0.077 0.000 1.059 239 S CB 1.108 64.237 63.200 -0.119 0.000 0.901 239 S HN 0.491 nan 8.310 nan 0.000 0.491 240 P HA 0.039 nan 4.420 nan 0.000 0.216 240 P C -0.086 177.154 177.300 -0.100 0.000 1.153 240 P CA 0.985 64.045 63.100 -0.066 0.000 0.848 240 P CB 0.148 31.812 31.700 -0.059 0.000 0.787 241 I N -0.021 120.469 120.570 -0.132 0.000 2.330 241 I HA 0.133 4.303 4.170 -0.001 0.000 0.289 241 I C 1.272 177.287 176.117 -0.169 0.000 1.001 241 I CA -0.592 60.597 61.300 -0.185 0.000 1.193 241 I CB 1.690 39.570 38.000 -0.200 0.000 1.345 241 I HN -0.130 nan 8.210 nan 0.000 0.461 242 Q N 5.316 125.020 119.800 -0.161 0.000 2.123 242 Q HA 0.026 4.366 4.340 -0.001 0.000 0.199 242 Q C -0.149 175.901 176.000 0.083 0.000 0.966 242 Q CA 1.328 57.136 55.803 0.009 0.000 0.845 242 Q CB 0.204 29.048 28.738 0.176 0.000 0.907 242 Q HN 0.692 nan 8.270 nan 0.000 0.439 243 F N -2.671 117.163 119.950 -0.193 0.000 2.693 243 F HA 0.568 5.095 4.527 -0.001 0.000 0.309 243 F C -1.648 173.916 175.800 -0.393 0.000 1.129 243 F CA -1.440 56.333 58.000 -0.378 0.000 0.948 243 F CB 0.805 39.354 39.000 -0.751 0.000 1.315 243 F HN -0.283 nan 8.300 nan 0.000 0.447 244 L N 3.138 124.216 121.223 -0.243 0.000 2.325 244 L HA 0.487 4.827 4.340 -0.001 0.000 0.281 244 L C -1.907 174.791 176.870 -0.288 0.000 1.004 244 L CA -1.571 53.081 54.840 -0.312 0.000 0.823 244 L CB 2.493 44.394 42.059 -0.262 0.000 1.236 244 L HN 0.540 nan 8.230 nan 0.000 0.415 245 P HA -0.006 nan 4.420 nan 0.000 0.252 245 P C 0.169 177.241 177.300 -0.379 0.000 1.211 245 P CA 0.395 63.289 63.100 -0.342 0.000 0.824 245 P CB 0.475 32.024 31.700 -0.251 0.000 1.077 246 H N 1.688 120.606 119.070 -0.254 0.000 2.923 246 H HA 0.377 4.933 4.556 -0.001 0.000 0.251 246 H C 0.340 175.332 175.328 -0.561 0.000 1.741 246 H CA 0.173 56.031 56.048 -0.318 0.000 1.387 246 H CB -0.256 29.472 29.762 -0.056 0.000 1.740 246 H HN -0.003 nan 8.280 nan 0.000 0.544 247 R N 1.877 121.799 120.500 -0.964 0.000 2.626 247 R HA 0.451 4.791 4.340 -0.001 0.000 0.274 247 R C -1.198 174.476 176.300 -1.043 0.000 1.031 247 R CA -0.774 54.903 56.100 -0.704 0.000 0.898 247 R CB 1.502 31.571 30.300 -0.384 0.000 1.222 247 R HN 0.221 nan 8.270 nan 0.000 0.455 248 F N -0.278 119.769 119.950 0.161 0.000 2.619 248 F HA 0.538 5.065 4.527 -0.001 0.000 0.308 248 F C 0.292 176.174 175.800 0.137 0.000 1.097 248 F CA -1.315 56.776 58.000 0.151 0.000 0.953 248 F CB 1.659 40.704 39.000 0.075 0.000 1.287 248 F HN 0.564 nan 8.300 nan 0.000 0.446 249 A N 1.052 124.036 122.820 0.272 0.000 2.553 249 A HA 0.402 4.722 4.320 -0.001 0.000 0.258 249 A C 0.964 178.515 177.584 -0.054 0.000 1.069 249 A CA 0.498 52.521 52.037 -0.022 0.000 0.767 249 A CB -0.383 18.619 19.000 0.005 0.000 0.997 249 A HN 1.122 nan 8.150 nan 0.000 0.512 250 A N 2.610 125.318 122.820 -0.187 0.000 2.238 250 A HA 0.424 4.744 4.320 -0.001 0.000 0.208 250 A C 0.687 178.203 177.584 -0.113 0.000 1.177 250 A CA 0.961 52.936 52.037 -0.103 0.000 0.804 250 A CB -0.455 18.481 19.000 -0.107 0.000 0.823 250 A HN 1.122 nan 8.150 nan 0.000 0.482 251 E N -2.290 117.818 120.200 -0.154 0.000 1.348 251 E HA 0.174 4.523 4.350 -0.001 0.000 0.195 251 E C -2.005 174.504 176.600 -0.151 0.000 2.131 251 E CA -0.888 55.442 56.400 -0.117 0.000 1.238 251 E CB -0.347 29.290 29.700 -0.105 0.000 1.213 251 E HN -0.048 nan 8.360 nan 0.000 0.724 252 D N -0.356 119.973 120.400 -0.118 0.000 2.326 252 D HA 0.795 5.434 4.640 -0.001 0.000 0.251 252 D C -0.846 175.375 176.300 -0.133 0.000 1.023 252 D CA 0.421 54.340 54.000 -0.136 0.000 0.966 252 D CB 1.730 42.474 40.800 -0.094 0.000 1.156 252 D HN 0.718 nan 8.370 nan 0.000 0.494 253 S N -0.984 114.608 115.700 -0.180 0.000 2.701 253 S HA 0.411 4.880 4.470 -0.001 0.000 0.267 253 S C -1.780 172.703 174.600 -0.195 0.000 1.034 253 S CA -0.993 57.180 58.200 -0.045 0.000 0.867 253 S CB 0.228 63.419 63.200 -0.016 0.000 1.123 253 S HN 0.305 nan 8.310 nan 0.000 0.470 254 Y N -0.135 120.132 120.300 -0.055 0.000 2.587 254 Y HA 0.853 5.402 4.550 -0.001 0.000 0.337 254 Y C 0.005 175.839 175.900 -0.110 0.000 1.065 254 Y CA -1.347 56.702 58.100 -0.086 0.000 1.126 254 Y CB 1.434 39.870 38.460 -0.039 0.000 1.279 254 Y HN 0.738 nan 8.280 nan 0.000 0.489 255 I N 1.431 122.006 120.570 0.009 0.000 2.627 255 I HA 0.180 4.350 4.170 -0.001 0.000 0.288 255 I C -0.996 175.126 176.117 0.007 0.000 1.202 255 I CA -0.834 60.430 61.300 -0.059 0.000 1.050 255 I CB 1.685 39.557 38.000 -0.213 0.000 1.264 255 I HN 0.750 nan 8.210 nan 0.000 0.429 256 N N 4.874 123.604 118.700 0.051 0.000 2.614 256 N HA -0.207 4.532 4.740 -0.001 0.000 0.276 256 N C -0.491 175.073 175.510 0.090 0.000 1.119 256 N CA 0.196 53.287 53.050 0.068 0.000 0.742 256 N CB -0.646 37.880 38.487 0.064 0.000 0.900 256 N HN 0.751 nan 8.380 nan 0.000 0.549 257 N N 0.517 119.276 118.700 0.099 0.000 2.759 257 N HA -0.239 4.500 4.740 -0.001 0.000 0.277 257 N C -0.634 174.994 175.510 0.197 0.000 0.982 257 N CA 1.409 54.529 53.050 0.118 0.000 0.833 257 N CB -0.185 38.337 38.487 0.058 0.000 0.927 257 N HN 0.559 nan 8.380 nan 0.000 0.573 258 K N 0.147 120.708 120.400 0.269 0.000 2.550 258 K HA 0.272 4.592 4.320 -0.001 0.000 0.252 258 K C -0.988 175.591 176.600 -0.035 0.000 0.943 258 K CA -0.794 55.589 56.287 0.160 0.000 0.806 258 K CB 1.495 34.043 32.500 0.080 0.000 1.289 258 K HN 0.046 nan 8.250 nan 0.000 0.435 259 K N 3.726 123.994 120.400 -0.221 0.000 2.154 259 K HA 0.404 4.723 4.320 -0.001 0.000 0.264 259 K C -0.713 175.595 176.600 -0.487 0.000 1.008 259 K CA -0.346 55.527 56.287 -0.691 0.000 0.937 259 K CB 0.622 32.788 32.500 -0.557 0.000 1.002 259 K HN 0.516 nan 8.250 nan 0.000 0.469 260 I N 4.525 124.773 120.570 -0.537 0.000 2.517 260 I HA 0.152 4.322 4.170 -0.001 0.000 0.280 260 I C -0.294 175.727 176.117 -0.159 0.000 1.061 260 I CA -0.876 60.128 61.300 -0.494 0.000 1.091 260 I CB 1.687 39.224 38.000 -0.772 0.000 1.205 260 I HN 0.562 nan 8.210 nan 0.000 0.459 261 K N 4.021 124.467 120.400 0.076 0.000 2.256 261 K HA 0.019 4.338 4.320 -0.001 0.000 0.255 261 K C 0.242 176.860 176.600 0.031 0.000 1.012 261 K CA -0.209 56.112 56.287 0.057 0.000 0.841 261 K CB 0.583 33.166 32.500 0.140 0.000 1.025 261 K HN 0.444 nan 8.250 nan 0.000 0.527 262 K N -0.135 120.273 120.400 0.013 0.000 2.107 262 K HA 0.114 4.434 4.320 -0.001 0.000 0.251 262 K C 0.518 177.142 176.600 0.041 0.000 1.012 262 K CA 0.406 56.690 56.287 -0.005 0.000 0.920 262 K CB 0.606 33.094 32.500 -0.020 0.000 1.033 262 K HN 0.721 nan 8.250 nan 0.000 0.478 263 G N 2.150 110.974 108.800 0.041 0.000 2.296 263 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.282 263 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.282 263 G C -0.559 174.422 174.900 0.134 0.000 1.014 263 G CA 0.675 45.810 45.100 0.059 0.000 0.812 263 G HN 0.717 nan 8.290 nan 0.000 0.508 264 D N -0.541 119.996 120.400 0.227 0.000 2.294 264 D HA 0.427 5.067 4.640 -0.001 0.000 0.250 264 D C 0.423 176.982 176.300 0.432 0.000 1.058 264 D CA -0.214 53.976 54.000 0.317 0.000 0.950 264 D CB 0.659 41.734 40.800 0.459 0.000 1.158 264 D HN 0.056 nan 8.370 nan 0.000 0.453 265 Q N 1.363 121.369 119.800 0.343 0.000 2.406 265 Q HA 0.283 4.623 4.340 -0.001 0.000 0.242 265 Q C -1.228 174.832 176.000 0.100 0.000 1.036 265 Q CA -0.407 55.562 55.803 0.276 0.000 0.904 265 Q CB 0.718 29.576 28.738 0.199 0.000 1.244 265 Q HN 0.194 nan 8.270 nan 0.000 0.478 266 V N 5.494 125.403 119.914 -0.009 0.000 2.612 266 V HA 0.526 4.646 4.120 -0.001 0.000 0.301 266 V C 0.215 176.158 176.094 -0.251 0.000 1.046 266 V CA -0.562 61.699 62.300 -0.064 0.000 0.946 266 V CB 1.848 33.577 31.823 -0.158 0.000 1.003 266 V HN 0.586 nan 8.190 nan 0.000 0.459 267 I N 4.552 124.950 120.570 -0.287 0.000 2.497 267 I HA 0.382 4.552 4.170 -0.001 0.000 0.284 267 I C -0.497 175.361 176.117 -0.432 0.000 1.060 267 I CA -0.787 60.246 61.300 -0.445 0.000 1.071 267 I CB 1.986 39.586 38.000 -0.667 0.000 1.216 267 I HN 0.477 nan 8.210 nan 0.000 0.442 268 V N 3.092 122.758 119.914 -0.414 0.000 2.481 268 V HA 0.484 4.603 4.120 -0.001 0.000 0.286 268 V C -1.057 174.853 176.094 -0.308 0.000 1.042 268 V CA -0.457 61.681 62.300 -0.270 0.000 0.928 268 V CB 0.976 32.656 31.823 -0.238 0.000 0.986 268 V HN 0.464 nan 8.190 nan 0.000 0.462 269 Y N 4.934 125.185 120.300 -0.082 0.000 2.417 269 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 269 Y C 0.998 176.934 175.900 0.059 0.000 0.961 269 Y CA -0.974 57.174 58.100 0.081 0.000 1.215 269 Y CB 1.136 39.724 38.460 0.214 0.000 1.120 269 Y HN 0.579 nan 8.280 nan 0.000 0.499 270 L N 1.861 123.138 121.223 0.090 0.000 1.970 270 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 270 L C 2.441 179.330 176.870 0.032 0.000 1.071 270 L CA 1.760 56.604 54.840 0.008 0.000 0.751 270 L CB -0.776 41.246 42.059 -0.062 0.000 0.889 270 L HN 0.886 nan 8.230 nan 0.000 0.432 271 G N -1.052 107.787 108.800 0.066 0.000 2.469 271 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.220 271 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.220 271 G C 1.831 176.761 174.900 0.049 0.000 1.136 271 G CA 1.217 46.343 45.100 0.042 0.000 0.759 271 G HN 0.369 nan 8.290 nan 0.000 0.562 272 S N 0.526 116.313 115.700 0.145 0.000 2.345 272 S HA 0.101 4.570 4.470 -0.001 0.000 0.219 272 S C 2.808 177.468 174.600 0.101 0.000 1.031 272 S CA 1.519 59.794 58.200 0.125 0.000 0.984 272 S CB -0.570 62.793 63.200 0.272 0.000 0.874 272 S HN 0.588 nan 8.310 nan 0.000 0.451 273 A N 2.610 125.510 122.820 0.134 0.000 1.884 273 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 273 A C 1.740 179.370 177.584 0.077 0.000 1.197 273 A CA 1.889 53.998 52.037 0.121 0.000 0.637 273 A CB -1.055 17.976 19.000 0.052 0.000 0.827 273 A HN 0.712 nan 8.150 nan 0.000 0.450 274 N N -0.401 118.277 118.700 -0.036 0.000 2.627 274 N HA -0.036 4.704 4.740 -0.001 0.000 0.196 274 N C 0.421 175.694 175.510 -0.395 0.000 1.268 274 N CA 0.438 53.337 53.050 -0.252 0.000 0.904 274 N CB 0.042 38.397 38.487 -0.221 0.000 1.016 274 N HN 0.344 nan 8.380 nan 0.000 0.448 275 R N 0.248 120.630 120.500 -0.197 0.000 2.569 275 R HA 0.087 4.426 4.340 -0.001 0.000 0.422 275 R C -0.533 175.755 176.300 -0.020 0.000 0.980 275 R CA -0.274 55.741 56.100 -0.143 0.000 1.164 275 R CB 0.334 30.569 30.300 -0.108 0.000 1.520 275 R HN 0.094 nan 8.270 nan 0.000 0.567 276 D N 1.472 121.895 120.400 0.039 0.000 2.325 276 D HA 0.032 4.671 4.640 -0.001 0.000 0.251 276 D C 0.641 177.077 176.300 0.227 0.000 1.196 276 D CA 0.210 54.306 54.000 0.160 0.000 0.866 276 D CB 1.182 42.133 40.800 0.251 0.000 1.101 276 D HN 0.128 nan 8.370 nan 0.000 0.476 277 E N 1.646 121.949 120.200 0.171 0.000 2.070 277 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 277 E C 1.746 178.437 176.600 0.153 0.000 1.004 277 E CA 1.544 58.036 56.400 0.154 0.000 0.805 277 E CB -0.138 29.618 29.700 0.093 0.000 0.744 277 E HN 0.512 nan 8.360 nan 0.000 0.451 278 T N 0.582 115.228 114.554 0.153 0.000 2.668 278 T HA -0.236 4.113 4.350 -0.001 0.000 0.265 278 T C 1.304 175.948 174.700 -0.093 0.000 1.041 278 T CA 1.884 64.022 62.100 0.065 0.000 1.160 278 T CB -0.352 68.635 68.868 0.198 0.000 0.857 278 T HN 0.137 nan 8.240 nan 0.000 0.455 279 F N -1.364 118.590 119.950 0.007 0.000 2.717 279 F HA 0.410 4.936 4.527 -0.001 0.000 0.295 279 F C 0.152 175.847 175.800 -0.175 0.000 1.117 279 F CA -0.658 57.263 58.000 -0.131 0.000 1.361 279 F CB 0.441 39.206 39.000 -0.392 0.000 1.112 279 F HN 0.014 nan 8.300 nan 0.000 0.594 280 F N 0.756 120.727 119.950 0.035 0.000 2.460 280 F HA 0.249 4.776 4.527 -0.001 0.000 0.341 280 F C 0.196 176.000 175.800 0.006 0.000 1.130 280 F CA -1.760 56.246 58.000 0.011 0.000 0.962 280 F CB 0.582 39.597 39.000 0.025 0.000 1.171 280 F HN -0.265 nan 8.300 nan 0.000 0.436 281 D N 4.448 124.879 120.400 0.052 0.000 2.425 281 D HA -0.008 4.631 4.640 -0.001 0.000 0.247 281 D C 0.288 176.642 176.300 0.090 0.000 1.147 281 D CA 0.724 54.748 54.000 0.039 0.000 0.879 281 D CB 0.712 41.502 40.800 -0.017 0.000 1.179 281 D HN 0.649 nan 8.370 nan 0.000 0.456 282 E N 2.322 122.570 120.200 0.080 0.000 2.360 282 E HA -0.184 4.166 4.350 -0.001 0.000 0.238 282 E C -1.478 175.199 176.600 0.128 0.000 1.186 282 E CA 0.227 56.680 56.400 0.088 0.000 0.719 282 E CB -1.207 28.539 29.700 0.076 0.000 1.236 282 E HN 0.622 nan 8.360 nan 0.000 0.386 283 P HA -0.216 nan 4.420 nan 0.000 0.220 283 P C 0.502 177.875 177.300 0.122 0.000 1.146 283 P CA 1.455 64.651 63.100 0.160 0.000 0.816 283 P CB 0.182 31.957 31.700 0.125 0.000 0.764 284 D N -0.652 119.826 120.400 0.130 0.000 2.463 284 D HA 0.281 4.921 4.640 -0.001 0.000 0.224 284 D C 0.472 176.962 176.300 0.315 0.000 1.174 284 D CA 0.097 54.192 54.000 0.158 0.000 0.829 284 D CB 0.461 41.316 40.800 0.091 0.000 0.993 284 D HN 0.273 nan 8.370 nan 0.000 0.497 285 L N 0.257 121.658 121.223 0.296 0.000 2.431 285 L HA 0.347 4.687 4.340 -0.001 0.000 0.266 285 L C -0.472 176.439 176.870 0.068 0.000 0.978 285 L CA -1.083 53.889 54.840 0.221 0.000 0.822 285 L CB 2.454 44.595 42.059 0.137 0.000 1.310 285 L HN -0.180 nan 8.230 nan 0.000 0.409 286 F N 3.509 123.276 119.950 -0.306 0.000 2.518 286 F HA 0.085 4.611 4.527 -0.001 0.000 0.375 286 F C 0.236 175.953 175.800 -0.139 0.000 1.097 286 F CA 0.197 57.949 58.000 -0.415 0.000 1.108 286 F CB 0.099 38.771 39.000 -0.546 0.000 1.078 286 F HN 0.264 nan 8.300 nan 0.000 0.564 287 K N 7.907 128.118 120.400 -0.316 0.000 2.527 287 K HA 0.350 4.670 4.320 -0.001 0.000 0.240 287 K C -0.554 175.911 176.600 -0.225 0.000 0.989 287 K CA -0.487 55.716 56.287 -0.140 0.000 0.985 287 K CB 1.163 33.627 32.500 -0.060 0.000 1.221 287 K HN 0.505 nan 8.250 nan 0.000 0.458 288 I N 2.542 123.056 120.570 -0.094 0.000 2.664 288 I HA 0.025 4.194 4.170 -0.001 0.000 0.284 288 I C 0.882 176.991 176.117 -0.013 0.000 1.154 288 I CA 0.655 61.935 61.300 -0.033 0.000 1.402 288 I CB -0.198 37.910 38.000 0.180 0.000 1.395 288 I HN 0.843 nan 8.210 nan 0.000 0.545 289 G N 5.720 114.500 108.800 -0.034 0.000 2.929 289 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.335 289 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.335 289 G C -0.366 174.517 174.900 -0.028 0.000 1.054 289 G CA -0.834 44.261 45.100 -0.009 0.000 1.067 289 G HN 0.685 nan 8.290 nan 0.000 0.472 290 R N 0.635 121.114 120.500 -0.035 0.000 2.923 290 R HA 0.669 5.009 4.340 -0.001 0.000 0.252 290 R C 1.536 177.799 176.300 -0.063 0.000 1.130 290 R CA -0.600 55.462 56.100 -0.064 0.000 1.043 290 R CB 1.096 31.347 30.300 -0.082 0.000 1.205 290 R HN 0.572 nan 8.270 nan 0.000 0.495 291 R N -0.204 120.237 120.500 -0.097 0.000 2.254 291 R HA 0.213 4.553 4.340 -0.001 0.000 0.193 291 R C 0.166 176.411 176.300 -0.092 0.000 0.929 291 R CA -0.049 56.006 56.100 -0.075 0.000 1.038 291 R CB 0.264 30.522 30.300 -0.070 0.000 1.009 291 R HN 0.301 nan 8.270 nan 0.000 0.512 292 E N 2.302 122.389 120.200 -0.189 0.000 2.324 292 E HA 0.027 4.377 4.350 -0.001 0.000 0.271 292 E C -0.560 176.003 176.600 -0.061 0.000 1.028 292 E CA -0.067 56.186 56.400 -0.245 0.000 0.890 292 E CB 0.914 30.186 29.700 -0.714 0.000 1.004 292 E HN 0.183 nan 8.360 nan 0.000 0.431 293 M N 4.406 124.058 119.600 0.085 0.000 2.241 293 M HA 0.073 4.553 4.480 -0.001 0.000 0.335 293 M C -0.256 176.314 176.300 0.450 0.000 1.122 293 M CA -0.239 55.158 55.300 0.162 0.000 1.164 293 M CB 0.471 33.163 32.600 0.154 0.000 1.459 293 M HN 0.525 nan 8.290 nan 0.000 0.461 294 H N 2.222 121.529 119.070 0.395 0.000 2.651 294 H HA 0.433 4.989 4.556 -0.001 0.000 0.353 294 H C -0.902 174.532 175.328 0.176 0.000 1.178 294 H CA -1.221 55.042 56.048 0.360 0.000 1.224 294 H CB 0.602 30.466 29.762 0.171 0.000 1.702 294 H HN 0.759 nan 8.280 nan 0.000 0.550 295 L N 1.367 122.768 121.223 0.298 0.000 2.791 295 L HA 0.381 4.720 4.340 -0.001 0.000 0.239 295 L C 1.806 178.682 176.870 0.010 0.000 1.203 295 L CA 0.246 55.132 54.840 0.076 0.000 1.002 295 L CB -0.300 41.661 42.059 -0.163 0.000 1.295 295 L HN 0.861 nan 8.230 nan 0.000 0.504 296 A N 0.579 123.342 122.820 -0.094 0.000 1.851 296 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 296 A C 1.642 179.087 177.584 -0.231 0.000 1.195 296 A CA 1.630 53.424 52.037 -0.405 0.000 0.622 296 A CB -0.597 17.781 19.000 -1.037 0.000 0.831 296 A HN 0.362 nan 8.150 nan 0.000 0.444 297 F N -0.076 119.924 119.950 0.085 0.000 2.802 297 F HA 0.353 4.880 4.527 -0.001 0.000 0.300 297 F C 1.753 177.579 175.800 0.043 0.000 1.168 297 F CA 0.520 58.563 58.000 0.072 0.000 1.433 297 F CB -0.678 38.395 39.000 0.123 0.000 1.115 297 F HN 0.582 nan 8.300 nan 0.000 0.582 298 G N 0.692 109.589 108.800 0.162 0.000 2.484 298 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.225 298 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.225 298 G C -1.151 173.793 174.900 0.072 0.000 1.250 298 G CA -0.310 44.831 45.100 0.068 0.000 0.926 298 G HN 0.310 nan 8.290 nan 0.000 0.581 299 I N -0.658 119.933 120.570 0.035 0.000 2.739 299 I HA 0.669 4.839 4.170 -0.001 0.000 0.295 299 I C 0.323 176.453 176.117 0.023 0.000 1.677 299 I CA 1.703 63.016 61.300 0.022 0.000 0.976 299 I CB 1.521 39.493 38.000 -0.046 0.000 1.430 299 I HN 2.944 nan 8.210 nan 0.000 0.525 300 G N 4.835 113.656 108.800 0.035 0.000 2.610 300 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.304 300 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.304 300 G C 0.529 175.475 174.900 0.077 0.000 1.309 300 G CA -0.068 45.060 45.100 0.047 0.000 0.906 300 G HN 1.859 nan 8.290 nan 0.000 0.521 301 I N -2.852 117.774 120.570 0.093 0.000 2.916 301 I HA 0.146 4.316 4.170 -0.001 0.000 0.267 301 I C 1.356 177.477 176.117 0.007 0.000 1.263 301 I CA 1.672 63.016 61.300 0.073 0.000 1.471 301 I CB -0.207 37.816 38.000 0.039 0.000 1.089 301 I HN 0.380 nan 8.210 nan 0.000 0.468 302 H N 0.667 119.702 119.070 -0.058 0.000 2.469 302 H HA 0.447 5.003 4.556 -0.001 0.000 0.286 302 H C 0.213 175.572 175.328 0.052 0.000 1.106 302 H CA -0.542 55.507 56.048 0.003 0.000 1.055 302 H CB 0.010 29.736 29.762 -0.060 0.000 1.618 302 H HN 0.315 nan 8.280 nan 0.000 0.559 303 M N 0.234 119.909 119.600 0.126 0.000 2.243 303 M HA 0.076 4.555 4.480 -0.001 0.000 0.341 303 M C 0.047 176.400 176.300 0.088 0.000 1.130 303 M CA -0.186 55.179 55.300 0.107 0.000 1.162 303 M CB 0.557 33.209 32.600 0.086 0.000 1.497 303 M HN 0.345 nan 8.290 nan 0.000 0.456 304 C N 5.821 125.179 119.300 0.095 0.000 2.531 304 C HA -0.035 4.424 4.460 -0.001 0.000 0.401 304 C C 1.712 176.670 174.990 -0.053 0.000 1.473 304 C CA -0.273 58.770 59.018 0.041 0.000 1.472 304 C CB -1.474 26.330 27.740 0.105 0.000 2.429 304 C HN 0.945 nan 8.230 nan 0.000 0.620 305 L N 6.224 127.405 121.223 -0.069 0.000 2.362 305 L HA 0.178 4.517 4.340 -0.001 0.000 0.219 305 L C 2.092 178.832 176.870 -0.217 0.000 1.134 305 L CA 2.317 57.072 54.840 -0.142 0.000 0.807 305 L CB -0.445 41.491 42.059 -0.206 0.000 0.927 305 L HN 0.830 nan 8.230 nan 0.000 0.447 306 G N -1.555 107.129 108.800 -0.194 0.000 2.603 306 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.214 306 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.214 306 G C 1.643 176.471 174.900 -0.120 0.000 1.140 306 G CA 0.452 45.475 45.100 -0.128 0.000 0.800 306 G HN 0.557 nan 8.290 nan 0.000 0.533 307 A N 2.067 124.692 122.820 -0.324 0.000 1.957 307 A HA -0.192 4.128 4.320 -0.001 0.000 0.224 307 A C 0.677 178.028 177.584 -0.389 0.000 1.287 307 A CA 2.492 54.034 52.037 -0.825 0.000 0.682 307 A CB -1.497 16.830 19.000 -1.122 0.000 0.833 307 A HN 0.404 nan 8.150 nan 0.000 0.482 308 P HA -0.149 nan 4.420 nan 0.000 0.214 308 P C 1.694 179.030 177.300 0.060 0.000 1.163 308 P CA 1.213 64.307 63.100 -0.011 0.000 0.889 308 P CB -0.082 31.662 31.700 0.074 0.000 0.790 309 L N -0.548 120.740 121.223 0.108 0.000 2.072 309 L HA 0.039 4.378 4.340 -0.001 0.000 0.205 309 L C 2.217 179.159 176.870 0.121 0.000 1.079 309 L CA 1.769 56.693 54.840 0.140 0.000 0.752 309 L CB -1.728 40.444 42.059 0.189 0.000 0.906 309 L HN -0.138 nan 8.230 nan 0.000 0.436 310 A N -0.293 122.592 122.820 0.110 0.000 1.948 310 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 310 A C 2.444 180.160 177.584 0.219 0.000 1.177 310 A CA 2.045 54.193 52.037 0.185 0.000 0.636 310 A CB -0.512 18.676 19.000 0.313 0.000 0.815 310 A HN 0.515 nan 8.150 nan 0.000 0.449 311 R N -1.216 119.397 120.500 0.188 0.000 2.062 311 R HA 0.120 4.460 4.340 -0.001 0.000 0.226 311 R C 2.242 178.639 176.300 0.162 0.000 1.125 311 R CA 0.978 57.203 56.100 0.208 0.000 0.966 311 R CB -0.554 29.853 30.300 0.179 0.000 0.861 311 R HN 0.548 nan 8.270 nan 0.000 0.433 312 L N 1.415 122.718 121.223 0.134 0.000 2.042 312 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 312 L C 2.038 178.983 176.870 0.126 0.000 1.076 312 L CA 1.690 56.606 54.840 0.127 0.000 0.749 312 L CB -0.137 42.000 42.059 0.131 0.000 0.893 312 L HN 0.280 nan 8.230 nan 0.000 0.432 313 E N -0.499 119.775 120.200 0.124 0.000 2.028 313 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 313 E C 2.177 178.847 176.600 0.117 0.000 0.988 313 E CA 1.036 57.499 56.400 0.105 0.000 0.799 313 E CB -0.193 29.558 29.700 0.086 0.000 0.755 313 E HN 0.600 nan 8.360 nan 0.000 0.447 314 A N 1.128 124.032 122.820 0.140 0.000 1.859 314 A HA -0.315 4.004 4.320 -0.001 0.000 0.218 314 A C 2.312 179.997 177.584 0.169 0.000 1.209 314 A CA 2.346 54.480 52.037 0.161 0.000 0.639 314 A CB -1.178 17.936 19.000 0.189 0.000 0.835 314 A HN 0.278 nan 8.150 nan 0.000 0.450 315 S N -0.641 115.161 115.700 0.170 0.000 2.392 315 S HA -0.176 4.293 4.470 -0.001 0.000 0.232 315 S C 1.853 176.526 174.600 0.121 0.000 1.041 315 S CA 1.759 60.053 58.200 0.158 0.000 1.026 315 S CB -0.595 62.691 63.200 0.145 0.000 0.845 315 S HN 0.463 nan 8.310 nan 0.000 0.465 316 I N 0.926 121.563 120.570 0.110 0.000 2.406 316 I HA -0.056 4.114 4.170 -0.001 0.000 0.249 316 I C 2.742 178.915 176.117 0.093 0.000 1.122 316 I CA 0.960 62.313 61.300 0.089 0.000 1.431 316 I CB -0.506 37.545 38.000 0.085 0.000 1.087 316 I HN 0.380 nan 8.210 nan 0.000 0.424 317 A N 0.852 123.749 122.820 0.128 0.000 1.929 317 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 317 A C 2.222 179.861 177.584 0.093 0.000 1.176 317 A CA 1.074 53.220 52.037 0.180 0.000 0.628 317 A CB -0.685 18.471 19.000 0.260 0.000 0.816 317 A HN 0.353 nan 8.150 nan 0.000 0.444 318 L N 0.958 122.242 121.223 0.102 0.000 1.990 318 L HA -0.236 4.103 4.340 -0.001 0.000 0.213 318 L C 2.040 178.901 176.870 -0.015 0.000 1.072 318 L CA 2.654 57.533 54.840 0.066 0.000 0.755 318 L CB -0.863 41.279 42.059 0.139 0.000 0.889 318 L HN 0.512 nan 8.230 nan 0.000 0.432 319 N N -0.635 118.066 118.700 0.001 0.000 2.289 319 N HA -0.197 4.543 4.740 -0.001 0.000 0.184 319 N C 1.173 176.651 175.510 -0.053 0.000 1.016 319 N CA 1.685 54.718 53.050 -0.027 0.000 0.872 319 N CB -0.076 38.411 38.487 0.000 0.000 0.973 319 N HN 0.534 nan 8.380 nan 0.000 0.433 320 D N -0.160 120.201 120.400 -0.065 0.000 2.240 320 D HA 0.130 4.769 4.640 -0.001 0.000 0.206 320 D C 1.828 177.988 176.300 -0.234 0.000 0.963 320 D CA 0.262 54.188 54.000 -0.124 0.000 0.863 320 D CB 0.128 40.854 40.800 -0.123 0.000 0.973 320 D HN 0.307 nan 8.370 nan 0.000 0.501 321 I N 0.202 120.625 120.570 -0.245 0.000 2.830 321 I HA -0.083 4.086 4.170 -0.001 0.000 0.263 321 I C 1.580 177.565 176.117 -0.219 0.000 1.230 321 I CA 0.690 61.788 61.300 -0.336 0.000 1.480 321 I CB 0.166 38.040 38.000 -0.211 0.000 1.095 321 I HN 0.020 nan 8.210 nan 0.000 0.455 322 L N -0.609 120.531 121.223 -0.139 0.000 2.556 322 L HA 0.122 4.462 4.340 -0.001 0.000 0.226 322 L C 0.903 177.731 176.870 -0.070 0.000 1.089 322 L CA 0.475 55.262 54.840 -0.089 0.000 0.864 322 L CB -0.132 41.859 42.059 -0.113 0.000 1.067 322 L HN 0.183 nan 8.230 nan 0.000 0.477 323 N N -1.323 117.326 118.700 -0.084 0.000 2.320 323 N HA 0.011 4.751 4.740 -0.001 0.000 0.237 323 N C 0.603 176.083 175.510 -0.050 0.000 1.129 323 N CA -0.089 52.925 53.050 -0.060 0.000 0.854 323 N CB 0.425 38.881 38.487 -0.052 0.000 1.083 323 N HN 0.261 nan 8.380 nan 0.000 0.504 324 H N -0.676 118.273 119.070 -0.200 0.000 2.286 324 H HA 0.266 4.821 4.556 -0.001 0.000 0.163 324 H C -0.528 174.777 175.328 -0.039 0.000 1.015 324 H CA -0.172 55.736 56.048 -0.233 0.000 1.107 324 H CB 0.332 29.755 29.762 -0.565 0.000 1.050 324 H HN -0.077 nan 8.280 nan 0.000 0.360 325 F N 2.989 122.974 119.950 0.059 0.000 2.506 325 F HA 0.064 4.590 4.527 -0.001 0.000 0.371 325 F C 1.420 177.198 175.800 -0.037 0.000 1.078 325 F CA -0.795 57.204 58.000 -0.001 0.000 1.195 325 F CB 0.752 39.763 39.000 0.018 0.000 1.099 325 F HN 0.214 nan 8.300 nan 0.000 0.548 326 K N 3.676 124.159 120.400 0.137 0.000 1.990 326 K HA -0.170 4.150 4.320 -0.001 0.000 0.225 326 K C 0.970 177.604 176.600 0.057 0.000 1.053 326 K CA 1.680 57.999 56.287 0.053 0.000 0.982 326 K CB -0.093 32.421 32.500 0.023 0.000 0.734 326 K HN 0.652 nan 8.250 nan 0.000 0.448 327 R N -0.674 119.859 120.500 0.054 0.000 2.867 327 R HA 0.598 4.938 4.340 -0.001 0.000 0.227 327 R C 0.023 176.362 176.300 0.064 0.000 1.372 327 R CA -0.807 55.317 56.100 0.041 0.000 1.083 327 R CB 0.882 31.193 30.300 0.019 0.000 1.596 327 R HN 0.072 nan 8.270 nan 0.000 0.522 328 I N 1.604 122.200 120.570 0.044 0.000 2.571 328 I HA 0.251 4.420 4.170 -0.001 0.000 0.286 328 I C -1.007 175.129 176.117 0.032 0.000 1.134 328 I CA -0.658 60.672 61.300 0.049 0.000 1.052 328 I CB 1.873 39.919 38.000 0.077 0.000 1.237 328 I HN 0.569 nan 8.210 nan 0.000 0.435 329 K N 6.438 126.844 120.400 0.010 0.000 2.477 329 K HA 0.793 5.113 4.320 -0.001 0.000 0.255 329 K C -1.436 175.174 176.600 0.017 0.000 0.952 329 K CA -0.900 55.409 56.287 0.038 0.000 0.826 329 K CB 2.891 35.419 32.500 0.047 0.000 1.331 329 K HN 0.372 nan 8.250 nan 0.000 0.437 330 I N 0.894 121.497 120.570 0.055 0.000 2.493 330 I HA 0.187 4.356 4.170 -0.001 0.000 0.298 330 I C -0.760 175.407 176.117 0.083 0.000 0.998 330 I CA -0.801 60.476 61.300 -0.038 0.000 1.137 330 I CB 1.854 39.682 38.000 -0.287 0.000 1.310 330 I HN 0.675 nan 8.210 nan 0.000 0.445 331 D N 5.022 125.463 120.400 0.069 0.000 2.467 331 D HA 0.152 4.792 4.640 -0.001 0.000 0.220 331 D C 0.320 176.739 176.300 0.199 0.000 1.103 331 D CA -0.230 53.879 54.000 0.183 0.000 0.886 331 D CB 0.648 41.520 40.800 0.120 0.000 1.025 331 D HN 0.316 nan 8.370 nan 0.000 0.514 332 Y N 2.407 122.763 120.300 0.094 0.000 2.373 332 Y HA -0.036 4.513 4.550 -0.001 0.000 0.293 332 Y C 2.121 178.067 175.900 0.076 0.000 1.129 332 Y CA 0.546 58.705 58.100 0.099 0.000 1.226 332 Y CB -0.265 38.237 38.460 0.070 0.000 1.000 332 Y HN 0.310 nan 8.280 nan 0.000 0.549 333 K N 0.514 121.053 120.400 0.231 0.000 2.520 333 K HA -0.183 4.137 4.320 -0.001 0.000 0.197 333 K C 1.022 177.672 176.600 0.084 0.000 1.044 333 K CA 1.488 57.845 56.287 0.118 0.000 0.938 333 K CB -0.138 32.407 32.500 0.074 0.000 0.767 333 K HN 0.414 nan 8.250 nan 0.000 0.481 334 K N -0.956 119.516 120.400 0.119 0.000 2.589 334 K HA 0.128 4.447 4.320 -0.001 0.000 0.218 334 K C -0.325 176.440 176.600 0.275 0.000 1.468 334 K CA -0.082 56.265 56.287 0.100 0.000 1.002 334 K CB 1.469 33.924 32.500 -0.075 0.000 1.200 334 K HN -0.155 nan 8.250 nan 0.000 0.614 335 S N 1.857 117.703 115.700 0.243 0.000 2.462 335 S HA 0.447 4.916 4.470 -0.001 0.000 0.294 335 S C -0.556 174.137 174.600 0.155 0.000 1.144 335 S CA -0.770 57.560 58.200 0.217 0.000 1.088 335 S CB 1.089 64.340 63.200 0.085 0.000 1.009 335 S HN 0.073 nan 8.310 nan 0.000 0.484 336 R N 2.435 123.018 120.500 0.138 0.000 2.500 336 R HA 0.334 4.673 4.340 -0.001 0.000 0.299 336 R C -1.041 175.217 176.300 -0.071 0.000 1.038 336 R CA -0.551 55.572 56.100 0.038 0.000 0.903 336 R CB 0.783 31.114 30.300 0.053 0.000 1.177 336 R HN 0.591 nan 8.270 nan 0.000 0.455 337 L N 3.816 124.878 121.223 -0.268 0.000 2.525 337 L HA 0.075 4.414 4.340 -0.001 0.000 0.278 337 L C 0.781 177.527 176.870 -0.207 0.000 1.218 337 L CA -0.039 54.533 54.840 -0.447 0.000 0.878 337 L CB 0.056 41.809 42.059 -0.510 0.000 1.127 337 L HN 0.355 nan 8.230 nan 0.000 0.492 338 L N 3.102 124.226 121.223 -0.165 0.000 2.586 338 L HA -0.170 4.169 4.340 -0.001 0.000 0.307 338 L C 1.626 178.448 176.870 -0.081 0.000 1.274 338 L CA 0.480 55.267 54.840 -0.088 0.000 0.857 338 L CB 0.064 42.079 42.059 -0.073 0.000 1.099 338 L HN 0.775 nan 8.230 nan 0.000 0.525 339 D N 0.977 121.347 120.400 -0.050 0.000 2.149 339 D HA -0.129 4.511 4.640 -0.001 0.000 0.206 339 D C 0.792 177.077 176.300 -0.025 0.000 0.967 339 D CA 0.166 54.145 54.000 -0.035 0.000 0.848 339 D CB -0.315 40.472 40.800 -0.022 0.000 0.998 339 D HN 0.654 nan 8.370 nan 0.000 0.474 340 N N 2.025 120.710 118.700 -0.025 0.000 2.292 340 N HA -0.147 4.593 4.740 -0.001 0.000 0.242 340 N C 0.596 176.111 175.510 0.009 0.000 1.243 340 N CA 0.470 53.514 53.050 -0.010 0.000 0.851 340 N CB 0.996 39.463 38.487 -0.034 0.000 1.093 340 N HN 0.282 nan 8.380 nan 0.000 0.450 341 K N 2.643 123.083 120.400 0.067 0.000 2.372 341 K HA 0.103 4.423 4.320 -0.001 0.000 0.200 341 K C 1.498 178.240 176.600 0.236 0.000 1.022 341 K CA 0.103 56.472 56.287 0.138 0.000 1.125 341 K CB 0.143 32.748 32.500 0.175 0.000 0.855 341 K HN 0.518 nan 8.250 nan 0.000 0.524 342 M N 1.603 121.232 119.600 0.049 0.000 2.441 342 M HA 0.095 4.574 4.480 -0.001 0.000 0.244 342 M C -0.529 175.578 176.300 -0.322 0.000 1.122 342 M CA -0.039 55.058 55.300 -0.337 0.000 1.041 342 M CB 0.986 33.273 32.600 -0.523 0.000 1.438 342 M HN 0.090 nan 8.290 nan 0.000 0.484 343 V N -0.614 119.209 119.914 -0.151 0.000 2.971 343 V HA 0.674 4.793 4.120 -0.001 0.000 0.309 343 V C -1.587 174.459 176.094 -0.081 0.000 1.130 343 V CA -1.261 60.961 62.300 -0.129 0.000 0.964 343 V CB 1.817 33.565 31.823 -0.125 0.000 1.029 343 V HN 0.156 nan 8.190 nan 0.000 0.427 344 L N 3.779 124.958 121.223 -0.074 0.000 2.362 344 L HA 1.148 5.487 4.340 -0.001 0.000 0.275 344 L C 0.056 176.887 176.870 -0.066 0.000 0.998 344 L CA 0.951 55.740 54.840 -0.085 0.000 0.820 344 L CB 1.233 43.240 42.059 -0.086 0.000 1.270 344 L HN 1.676 nan 8.230 nan 0.000 0.415 345 G N 2.227 110.973 108.800 -0.090 0.000 2.344 345 G HA2 0.216 4.176 3.960 -0.001 0.000 0.282 345 G HA3 0.216 4.176 3.960 -0.001 0.000 0.282 345 G C -1.995 172.890 174.900 -0.025 0.000 1.281 345 G CA -0.594 44.530 45.100 0.040 0.000 0.877 345 G HN 0.523 nan 8.290 nan 0.000 0.494 346 Y N -0.541 119.717 120.300 -0.070 0.000 2.602 346 Y HA 0.668 5.217 4.550 -0.001 0.000 0.330 346 Y C 1.124 176.990 175.900 -0.056 0.000 1.114 346 Y CA -0.394 57.665 58.100 -0.067 0.000 1.182 346 Y CB 2.038 40.449 38.460 -0.082 0.000 1.305 346 Y HN 0.682 nan 8.280 nan 0.000 0.502 347 D N -0.365 120.106 120.400 0.118 0.000 2.470 347 D HA 0.157 4.797 4.640 -0.001 0.000 0.238 347 D C -0.458 175.881 176.300 0.064 0.000 1.054 347 D CA 0.532 54.568 54.000 0.059 0.000 0.896 347 D CB 0.614 41.434 40.800 0.033 0.000 1.118 347 D HN 0.407 nan 8.370 nan 0.000 0.497 348 K N 0.077 120.535 120.400 0.097 0.000 2.569 348 K HA 0.441 4.761 4.320 -0.001 0.000 0.259 348 K C -2.150 174.466 176.600 0.026 0.000 0.932 348 K CA -0.691 55.616 56.287 0.033 0.000 0.833 348 K CB 1.876 34.474 32.500 0.163 0.000 1.340 348 K HN 0.018 nan 8.250 nan 0.000 0.429 349 L N 4.129 125.170 121.223 -0.302 0.000 2.464 349 L HA 0.612 4.951 4.340 -0.001 0.000 0.266 349 L C -1.920 174.560 176.870 -0.651 0.000 0.965 349 L CA -0.624 54.038 54.840 -0.297 0.000 0.833 349 L CB 1.114 42.912 42.059 -0.435 0.000 1.296 349 L HN 0.605 nan 8.230 nan 0.000 0.405 350 F N 5.012 124.920 119.950 -0.069 0.000 2.539 350 F HA 0.454 4.980 4.527 -0.001 0.000 0.328 350 F C 0.174 175.912 175.800 -0.103 0.000 1.148 350 F CA -0.448 57.510 58.000 -0.070 0.000 0.940 350 F CB 1.644 40.621 39.000 -0.038 0.000 1.194 350 F HN 0.265 nan 8.300 nan 0.000 0.438 351 L N 0.902 122.112 121.223 -0.021 0.000 2.739 351 L HA 0.433 4.772 4.340 -0.001 0.000 0.175 351 L C 0.793 177.616 176.870 -0.078 0.000 1.140 351 L CA -0.310 54.474 54.840 -0.094 0.000 1.033 351 L CB 0.006 41.928 42.059 -0.229 0.000 1.834 351 L HN 0.798 nan 8.230 nan 0.000 0.498 352 S N 0.000 115.615 115.700 -0.142 0.000 2.498 352 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 352 S CA 0.000 58.134 58.200 -0.109 0.000 1.107 352 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517