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 3hi4_1_F DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWPL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.246 174.600 -0.590 0.000 1.055 1 S CA 0.000 57.771 58.200 -0.714 0.000 1.107 1 S CB 0.000 62.379 63.200 -1.369 0.000 0.593 2 T N -0.026 114.451 114.554 -0.127 0.000 2.956 2 T HA 0.807 5.047 4.350 -0.184 0.000 0.312 2 T C -0.965 173.932 174.700 0.327 0.000 1.151 2 T CA -0.862 61.316 62.100 0.131 0.000 1.024 2 T CB 1.068 69.981 68.868 0.075 0.000 1.140 2 T HN 0.817 nan 8.240 nan 0.000 0.473 3 F N 0.080 120.120 119.950 0.151 0.000 2.631 3 F HA 0.909 5.329 4.527 -0.178 0.000 0.328 3 F C -1.494 174.262 175.800 -0.074 0.000 1.067 3 F CA -1.632 56.268 58.000 -0.168 0.000 0.969 3 F CB 1.217 39.878 39.000 -0.565 0.000 1.332 3 F HN 0.431 nan 8.300 nan 0.000 0.490 4 V N 2.683 122.580 119.914 -0.028 0.000 2.370 4 V HA 0.678 4.687 4.120 -0.184 0.000 0.283 4 V C 0.542 176.656 176.094 0.034 0.000 1.023 4 V CA -0.594 61.663 62.300 -0.071 0.000 0.857 4 V CB 0.567 32.395 31.823 0.009 0.000 0.985 4 V HN 1.159 nan 8.190 nan 0.000 0.443 5 A N 5.386 128.171 122.820 -0.058 0.000 2.346 5 A HA 0.346 4.555 4.320 -0.184 0.000 0.255 5 A C 1.414 179.049 177.584 0.086 0.000 1.113 5 A CA -0.135 51.955 52.037 0.088 0.000 0.798 5 A CB 0.222 19.250 19.000 0.047 0.000 1.073 5 A HN 0.828 nan 8.150 nan 0.000 0.502 6 K N 0.196 120.654 120.400 0.097 0.000 2.097 6 K HA -0.152 4.057 4.320 -0.184 0.000 0.206 6 K C 0.962 177.596 176.600 0.058 0.000 1.049 6 K CA 1.726 58.059 56.287 0.076 0.000 0.933 6 K CB -0.277 32.268 32.500 0.075 0.000 0.717 6 K HN 0.886 nan 8.250 nan 0.000 0.442 7 D N -0.553 119.880 120.400 0.054 0.000 2.371 7 D HA -0.030 4.500 4.640 -0.184 0.000 0.234 7 D C 1.132 177.455 176.300 0.038 0.000 1.049 7 D CA 0.976 55.004 54.000 0.045 0.000 0.907 7 D CB 0.039 40.867 40.800 0.047 0.000 0.891 7 D HN 0.347 nan 8.370 nan 0.000 0.531 8 G N -0.716 108.104 108.800 0.033 0.000 2.234 8 G HA2 -0.271 3.578 3.960 -0.184 0.000 0.235 8 G HA3 -0.271 3.578 3.960 -0.184 0.000 0.235 8 G C 0.505 175.407 174.900 0.004 0.000 0.997 8 G CA 0.132 45.245 45.100 0.022 0.000 0.623 8 G HN 0.458 nan 8.290 nan 0.000 0.514 9 T N 1.936 116.491 114.554 0.001 0.000 2.822 9 T HA 0.311 4.551 4.350 -0.184 0.000 0.288 9 T C 0.456 175.098 174.700 -0.097 0.000 0.991 9 T CA 0.963 63.051 62.100 -0.021 0.000 1.176 9 T CB 1.126 69.996 68.868 0.003 0.000 0.951 9 T HN 0.593 nan 8.240 nan 0.000 0.526 10 Q N 3.943 123.696 119.800 -0.079 0.000 2.294 10 Q HA 0.312 4.541 4.340 -0.184 0.000 0.257 10 Q C -0.823 175.096 176.000 -0.136 0.000 0.955 10 Q CA -0.494 55.236 55.803 -0.122 0.000 0.936 10 Q CB 0.377 29.091 28.738 -0.039 0.000 1.188 10 Q HN 0.525 nan 8.270 nan 0.000 0.420 11 I N 4.949 125.328 120.570 -0.318 0.000 2.378 11 I HA 0.157 4.217 4.170 -0.184 0.000 0.291 11 I C -0.531 175.604 176.117 0.030 0.000 0.992 11 I CA -0.822 60.341 61.300 -0.229 0.000 1.154 11 I CB 0.874 38.467 38.000 -0.678 0.000 1.315 11 I HN 0.725 nan 8.210 nan 0.000 0.448 12 Y N 8.509 128.869 120.300 0.099 0.000 2.359 12 Y HA 0.402 4.844 4.550 -0.180 0.000 0.330 12 Y C -0.610 175.517 175.900 0.378 0.000 1.143 12 Y CA -0.114 58.089 58.100 0.173 0.000 1.318 12 Y CB 0.608 39.127 38.460 0.097 0.000 1.234 12 Y HN 0.418 nan 8.280 nan 0.000 0.522 13 F N 3.053 122.675 119.950 -0.546 0.000 2.645 13 F HA 0.683 5.097 4.527 -0.189 0.000 0.310 13 F C -1.983 173.460 175.800 -0.594 0.000 1.102 13 F CA -1.562 56.254 58.000 -0.307 0.000 0.952 13 F CB 1.316 40.378 39.000 0.102 0.000 1.326 13 F HN 0.279 nan 8.300 nan 0.000 0.456 14 K N 1.203 121.438 120.400 -0.274 0.000 2.164 14 K HA 0.454 4.663 4.320 -0.184 0.000 0.258 14 K C -1.759 174.780 176.600 -0.101 0.000 0.951 14 K CA -0.927 55.140 56.287 -0.367 0.000 0.844 14 K CB 1.891 34.025 32.500 -0.609 0.000 1.099 14 K HN 0.686 nan 8.250 nan 0.000 0.435 15 D N 2.448 122.843 120.400 -0.008 0.000 2.421 15 D HA 0.223 4.752 4.640 -0.184 0.000 0.254 15 D C -1.478 175.012 176.300 0.318 0.000 1.238 15 D CA -0.416 53.700 54.000 0.193 0.000 0.919 15 D CB 0.595 41.592 40.800 0.329 0.000 1.152 15 D HN 0.319 nan 8.370 nan 0.000 0.552 16 W N 3.265 124.628 121.300 0.106 0.000 2.587 16 W HA 0.645 5.196 4.660 -0.181 0.000 0.324 16 W C 0.900 177.467 176.519 0.079 0.000 1.040 16 W CA -0.462 56.928 57.345 0.075 0.000 1.222 16 W CB 1.257 30.758 29.460 0.068 0.000 1.381 16 W HN 0.672 nan 8.180 nan 0.000 0.483 17 G N 1.506 110.457 108.800 0.251 0.000 2.632 17 G HA2 0.127 3.976 3.960 -0.184 0.000 0.224 17 G HA3 0.127 3.976 3.960 -0.184 0.000 0.224 17 G C -0.493 174.480 174.900 0.122 0.000 1.341 17 G CA -0.208 44.984 45.100 0.154 0.000 0.880 17 G HN 1.246 nan 8.290 nan 0.000 0.566 18 S N -1.375 114.375 115.700 0.084 0.000 2.607 18 S HA 1.077 5.436 4.470 -0.184 0.000 0.273 18 S C 0.476 175.089 174.600 0.023 0.000 1.148 18 S CA 0.617 58.849 58.200 0.054 0.000 0.833 18 S CB 1.634 64.850 63.200 0.028 0.000 1.130 18 S HN 3.166 nan 8.310 nan 0.000 0.470 19 G N 0.923 109.729 108.800 0.010 0.000 2.396 19 G HA2 0.065 3.915 3.960 -0.184 0.000 0.254 19 G HA3 0.065 3.915 3.960 -0.184 0.000 0.254 19 G C -1.585 173.332 174.900 0.028 0.000 1.248 19 G CA -1.020 44.060 45.100 -0.032 0.000 1.033 19 G HN 0.754 nan 8.290 nan 0.000 0.502 20 K N 1.881 122.307 120.400 0.043 0.000 2.401 20 K HA 0.339 4.549 4.320 -0.184 0.000 0.278 20 K C -2.144 174.577 176.600 0.201 0.000 1.018 20 K CA -0.937 55.429 56.287 0.132 0.000 0.981 20 K CB 1.259 33.873 32.500 0.190 0.000 0.933 20 K HN 0.356 nan 8.250 nan 0.000 0.477 21 P HA 0.232 nan 4.420 nan 0.000 0.288 21 P C -0.741 176.578 177.300 0.033 0.000 1.267 21 P CA -0.573 62.578 63.100 0.084 0.000 0.815 21 P CB 1.075 32.793 31.700 0.030 0.000 0.989 22 V N 4.320 124.233 119.914 -0.001 0.000 2.483 22 V HA 0.371 4.381 4.120 -0.184 0.000 0.297 22 V C 0.012 175.955 176.094 -0.252 0.000 1.027 22 V CA -0.633 61.551 62.300 -0.192 0.000 0.855 22 V CB 1.781 33.481 31.823 -0.205 0.000 0.995 22 V HN 0.467 nan 8.190 nan 0.000 0.424 23 L N 5.345 126.350 121.223 -0.363 0.000 2.325 23 L HA 0.696 4.925 4.340 -0.184 0.000 0.281 23 L C -1.411 175.200 176.870 -0.431 0.000 1.004 23 L CA -0.313 54.385 54.840 -0.237 0.000 0.823 23 L CB 1.257 43.227 42.059 -0.149 0.000 1.236 23 L HN 0.499 nan 8.230 nan 0.000 0.415 24 F N 2.890 122.627 119.950 -0.355 0.000 2.420 24 F HA 0.396 4.812 4.527 -0.186 0.000 0.342 24 F C 0.519 176.094 175.800 -0.375 0.000 1.113 24 F CA -0.334 57.219 58.000 -0.745 0.000 1.059 24 F CB 2.036 40.019 39.000 -1.696 0.000 1.128 24 F HN 0.337 nan 8.300 nan 0.000 0.475 25 S N 2.713 118.426 115.700 0.021 0.000 2.566 25 S HA 0.365 4.724 4.470 -0.184 0.000 0.324 25 S C -0.559 174.262 174.600 0.367 0.000 1.081 25 S CA -0.769 57.474 58.200 0.072 0.000 1.105 25 S CB -0.326 62.990 63.200 0.194 0.000 0.981 25 S HN 0.720 nan 8.310 nan 0.000 0.464 26 H N 2.660 121.887 119.070 0.261 0.000 2.581 26 H HA 0.727 5.167 4.556 -0.193 0.000 0.369 26 H C 0.857 176.257 175.328 0.120 0.000 1.351 26 H CA -0.033 56.160 56.048 0.241 0.000 1.434 26 H CB 0.035 29.758 29.762 -0.065 0.000 1.558 26 H HN 0.586 nan 8.280 nan 0.000 0.608 27 G N -1.371 107.662 108.800 0.387 0.000 2.642 27 G HA2 0.273 4.122 3.960 -0.184 0.000 0.291 27 G HA3 0.273 4.122 3.960 -0.184 0.000 0.291 27 G C -1.533 173.552 174.900 0.308 0.000 1.345 27 G CA -1.224 44.016 45.100 0.233 0.000 1.043 27 G HN 0.770 nan 8.290 nan 0.000 0.528 28 W N 0.965 122.308 121.300 0.072 0.000 2.438 28 W HA 0.599 5.160 4.660 -0.165 0.000 0.324 28 W C -2.032 174.559 176.519 0.119 0.000 1.119 28 W CA -2.298 55.071 57.345 0.041 0.000 1.221 28 W CB 2.058 31.623 29.460 0.175 0.000 1.253 28 W HN 0.256 nan 8.180 nan 0.000 0.555 29 P HA 0.204 nan 4.420 nan 0.000 0.201 29 P C -0.625 176.508 177.300 -0.278 0.000 1.874 29 P CA 0.102 62.748 63.100 -0.756 0.000 1.041 29 P CB 0.211 31.129 31.700 -1.304 0.000 1.827 30 L N 0.340 121.426 121.223 -0.229 0.000 2.884 30 L HA 0.652 4.881 4.340 -0.184 0.000 0.199 30 L C 0.663 177.151 176.870 -0.637 0.000 1.828 30 L CA -0.621 54.042 54.840 -0.295 0.000 2.124 30 L CB 0.221 42.146 42.059 -0.223 0.000 2.736 30 L HN 0.150 nan 8.230 nan 0.000 0.592 31 D N -2.428 117.461 120.400 -0.852 0.000 2.851 31 D HA 0.205 4.735 4.640 -0.184 0.000 0.339 31 D C 0.014 175.969 176.300 -0.575 0.000 1.347 31 D CA -0.015 53.400 54.000 -0.976 0.000 0.888 31 D CB 0.840 41.433 40.800 -0.344 0.000 1.431 31 D HN 0.394 nan 8.370 nan 0.000 0.509 32 A N -0.477 122.227 122.820 -0.192 0.000 2.125 32 A HA -0.074 4.136 4.320 -0.184 0.000 0.219 32 A C 1.200 178.757 177.584 -0.045 0.000 1.156 32 A CA 1.626 53.681 52.037 0.031 0.000 0.671 32 A CB -0.794 18.280 19.000 0.123 0.000 0.794 32 A HN 0.483 nan 8.150 nan 0.000 0.459 33 D N 0.011 120.343 120.400 -0.113 0.000 2.310 33 D HA -0.127 4.402 4.640 -0.184 0.000 0.212 33 D C 1.893 178.101 176.300 -0.153 0.000 0.965 33 D CA 1.402 55.339 54.000 -0.105 0.000 0.879 33 D CB -0.399 40.349 40.800 -0.087 0.000 0.921 33 D HN 0.800 nan 8.370 nan 0.000 0.510 34 M N -2.686 116.742 119.600 -0.286 0.000 2.549 34 M HA -0.004 4.365 4.480 -0.184 0.000 0.260 34 M C 1.014 177.031 176.300 -0.470 0.000 1.076 34 M CA 1.086 56.142 55.300 -0.407 0.000 1.090 34 M CB -0.370 31.873 32.600 -0.596 0.000 1.418 34 M HN -0.053 nan 8.290 nan 0.000 0.486 35 W N 2.006 123.176 121.300 -0.216 0.000 3.220 35 W HA 0.169 4.719 4.660 -0.184 0.000 0.328 35 W C 1.922 178.251 176.519 -0.316 0.000 1.205 35 W CA -0.095 57.032 57.345 -0.362 0.000 1.773 35 W CB 0.086 29.160 29.460 -0.644 0.000 1.086 35 W HN 0.429 nan 8.180 nan 0.000 0.622 36 E N -0.275 119.911 120.200 -0.024 0.000 2.209 36 E HA -0.256 3.983 4.350 -0.184 0.000 0.196 36 E C 1.045 177.636 176.600 -0.015 0.000 0.993 36 E CA 1.325 57.688 56.400 -0.062 0.000 0.819 36 E CB -0.774 28.844 29.700 -0.137 0.000 0.745 36 E HN 0.394 nan 8.360 nan 0.000 0.477 37 Y N 0.981 121.322 120.300 0.068 0.000 2.365 37 Y HA -0.001 4.438 4.550 -0.186 0.000 0.293 37 Y C 2.403 178.382 175.900 0.131 0.000 1.119 37 Y CA 0.921 59.081 58.100 0.101 0.000 1.203 37 Y CB 0.096 38.586 38.460 0.050 0.000 1.026 37 Y HN -0.012 nan 8.280 nan 0.000 0.549 38 Q N -0.173 119.760 119.800 0.221 0.000 2.079 38 Q HA -0.152 4.077 4.340 -0.184 0.000 0.200 38 Q C 2.201 178.292 176.000 0.151 0.000 0.974 38 Q CA 1.648 57.549 55.803 0.164 0.000 0.840 38 Q CB -0.334 28.460 28.738 0.093 0.000 0.898 38 Q HN 0.495 nan 8.270 nan 0.000 0.430 39 M N 0.045 119.641 119.600 -0.006 0.000 2.065 39 M HA -0.210 4.159 4.480 -0.184 0.000 0.259 39 M C 2.166 178.688 176.300 0.371 0.000 1.071 39 M CA 1.529 56.912 55.300 0.138 0.000 1.109 39 M CB -0.407 32.176 32.600 -0.029 0.000 1.313 39 M HN 0.179 nan 8.290 nan 0.000 0.408 40 E N 0.124 120.551 120.200 0.379 0.000 2.070 40 E HA -0.249 3.991 4.350 -0.184 0.000 0.197 40 E C 1.907 178.660 176.600 0.254 0.000 1.004 40 E CA 1.784 58.350 56.400 0.277 0.000 0.805 40 E CB -0.395 29.410 29.700 0.174 0.000 0.744 40 E HN 0.565 nan 8.360 nan 0.000 0.451 41 Y N 0.885 121.292 120.300 0.178 0.000 2.128 41 Y HA -0.208 4.231 4.550 -0.185 0.000 0.284 41 Y C 2.381 178.394 175.900 0.188 0.000 1.154 41 Y CA 1.985 60.186 58.100 0.168 0.000 1.149 41 Y CB -0.261 38.301 38.460 0.170 0.000 0.976 41 Y HN 0.002 nan 8.280 nan 0.000 0.505 42 L N -1.537 119.927 121.223 0.402 0.000 2.131 42 L HA -0.149 4.081 4.340 -0.184 0.000 0.206 42 L C 2.400 179.466 176.870 0.326 0.000 1.087 42 L CA 1.221 56.278 54.840 0.361 0.000 0.767 42 L CB -0.600 41.677 42.059 0.363 0.000 0.917 42 L HN 0.026 nan 8.230 nan 0.000 0.441 43 S N -0.433 115.441 115.700 0.292 0.000 2.481 43 S HA -0.102 4.258 4.470 -0.184 0.000 0.231 43 S C 1.954 176.627 174.600 0.122 0.000 0.996 43 S CA 1.234 59.577 58.200 0.239 0.000 0.942 43 S CB -0.124 63.249 63.200 0.289 0.000 0.768 43 S HN 0.562 nan 8.310 nan 0.000 0.520 44 S N 0.578 116.321 115.700 0.072 0.000 2.575 44 S HA 0.238 4.597 4.470 -0.184 0.000 0.215 44 S C 0.884 175.464 174.600 -0.034 0.000 0.966 44 S CA -0.332 57.867 58.200 -0.002 0.000 0.911 44 S CB 0.029 63.215 63.200 -0.023 0.000 0.780 44 S HN 0.293 nan 8.310 nan 0.000 0.514 45 R N 0.417 120.920 120.500 0.005 0.000 2.700 45 R HA 0.374 4.603 4.340 -0.184 0.000 0.399 45 R C 0.934 177.245 176.300 0.019 0.000 1.115 45 R CA 0.268 56.376 56.100 0.013 0.000 1.058 45 R CB 0.454 30.754 30.300 -0.001 0.000 1.389 45 R HN 0.451 nan 8.270 nan 0.000 0.582 46 G N 0.282 109.057 108.800 -0.042 0.000 2.143 46 G HA2 -0.318 3.531 3.960 -0.184 0.000 0.248 46 G HA3 -0.318 3.531 3.960 -0.184 0.000 0.248 46 G C -0.407 174.256 174.900 -0.395 0.000 0.991 46 G CA 0.064 45.048 45.100 -0.195 0.000 0.689 46 G HN 0.298 nan 8.290 nan 0.000 0.522 47 Y N -0.855 119.487 120.300 0.070 0.000 2.549 47 Y HA 0.704 5.143 4.550 -0.184 0.000 0.339 47 Y C 0.728 176.695 175.900 0.111 0.000 1.053 47 Y CA -1.172 56.981 58.100 0.088 0.000 1.105 47 Y CB 1.220 39.748 38.460 0.113 0.000 1.258 47 Y HN 0.169 nan 8.280 nan 0.000 0.478 48 R N 1.361 122.020 120.500 0.265 0.000 2.265 48 R HA 0.463 4.692 4.340 -0.184 0.000 0.319 48 R C -1.062 175.385 176.300 0.245 0.000 1.006 48 R CA -0.352 55.879 56.100 0.217 0.000 0.880 48 R CB 0.607 30.995 30.300 0.147 0.000 1.077 48 R HN 0.850 nan 8.270 nan 0.000 0.454 49 T N 2.233 116.951 114.554 0.273 0.000 2.829 49 T HA 0.593 4.832 4.350 -0.184 0.000 0.280 49 T C -0.110 174.696 174.700 0.176 0.000 0.999 49 T CA -0.773 61.493 62.100 0.277 0.000 0.983 49 T CB 1.184 70.262 68.868 0.351 0.000 0.968 49 T HN 0.444 nan 8.240 nan 0.000 0.446 50 I N 1.909 122.584 120.570 0.175 0.000 2.533 50 I HA 0.724 4.783 4.170 -0.184 0.000 0.290 50 I C -0.343 175.870 176.117 0.160 0.000 1.056 50 I CA -0.961 60.419 61.300 0.135 0.000 1.057 50 I CB 2.165 40.233 38.000 0.112 0.000 1.240 50 I HN 1.036 nan 8.210 nan 0.000 0.423 51 A N 5.726 128.621 122.820 0.124 0.000 2.459 51 A HA 0.831 5.041 4.320 -0.184 0.000 0.296 51 A C -1.088 176.639 177.584 0.238 0.000 1.039 51 A CA -0.477 51.634 52.037 0.122 0.000 0.698 51 A CB 0.885 19.890 19.000 0.009 0.000 1.261 51 A HN 0.595 nan 8.150 nan 0.000 0.405 52 F N 0.107 120.218 119.950 0.268 0.000 2.523 52 F HA 0.802 5.215 4.527 -0.190 0.000 0.329 52 F C -0.633 175.408 175.800 0.403 0.000 1.061 52 F CA -1.322 56.879 58.000 0.335 0.000 0.967 52 F CB 0.917 40.099 39.000 0.303 0.000 1.218 52 F HN 0.332 nan 8.300 nan 0.000 0.480 53 D N 1.793 122.504 120.400 0.519 0.000 2.280 53 D HA 0.188 4.718 4.640 -0.184 0.000 0.243 53 D C -0.036 176.641 176.300 0.628 0.000 1.129 53 D CA -0.281 53.985 54.000 0.443 0.000 0.848 53 D CB 1.200 42.211 40.800 0.352 0.000 1.107 53 D HN 0.619 nan 8.370 nan 0.000 0.471 54 R N 2.131 123.021 120.500 0.651 0.000 2.698 54 R HA -0.002 4.227 4.340 -0.184 0.000 0.266 54 R C 0.381 176.969 176.300 0.480 0.000 1.026 54 R CA -0.566 55.854 56.100 0.533 0.000 1.102 54 R CB 0.631 30.947 30.300 0.028 0.000 0.978 54 R HN 0.486 nan 8.270 nan 0.000 0.436 55 R N 2.569 123.283 120.500 0.357 0.000 2.500 55 R HA -0.031 4.198 4.340 -0.184 0.000 0.281 55 R C 0.636 177.124 176.300 0.313 0.000 0.953 55 R CA 0.742 57.015 56.100 0.288 0.000 1.108 55 R CB -0.130 30.329 30.300 0.265 0.000 0.901 55 R HN 0.912 nan 8.270 nan 0.000 0.410 56 G N 1.547 110.424 108.800 0.128 0.000 2.195 56 G HA2 -0.272 3.577 3.960 -0.184 0.000 0.246 56 G HA3 -0.272 3.577 3.960 -0.184 0.000 0.246 56 G C -0.303 174.301 174.900 -0.493 0.000 0.984 56 G CA 0.073 45.083 45.100 -0.151 0.000 0.633 56 G HN 0.555 nan 8.290 nan 0.000 0.525 57 F N 0.072 120.063 119.950 0.068 0.000 2.561 57 F HA 0.626 5.151 4.527 -0.003 0.000 0.321 57 F C 1.336 177.129 175.800 -0.012 0.000 1.065 57 F CA 0.450 58.463 58.000 0.022 0.000 0.934 57 F CB 1.658 40.710 39.000 0.087 0.000 1.215 57 F HN 0.840 nan 8.300 nan 0.000 0.471 58 G N 2.124 110.968 108.800 0.073 0.000 2.622 58 G HA2 -0.356 3.493 3.960 -0.184 0.000 0.307 58 G HA3 -0.356 3.493 3.960 -0.184 0.000 0.307 58 G C 0.789 175.648 174.900 -0.069 0.000 1.226 58 G CA 0.525 45.607 45.100 -0.030 0.000 0.997 58 G HN 0.692 nan 8.290 nan 0.000 0.551 59 R N 0.827 121.252 120.500 -0.125 0.000 2.317 59 R HA 0.408 4.638 4.340 -0.184 0.000 0.208 59 R C 1.126 177.416 176.300 -0.016 0.000 0.914 59 R CA 0.536 56.527 56.100 -0.181 0.000 1.060 59 R CB 0.229 30.191 30.300 -0.564 0.000 1.015 59 R HN 0.318 nan 8.270 nan 0.000 0.498 60 S N 0.870 116.617 115.700 0.079 0.000 2.603 60 S HA 0.063 4.423 4.470 -0.184 0.000 0.268 60 S C -0.106 174.524 174.600 0.050 0.000 1.317 60 S CA -0.635 57.632 58.200 0.111 0.000 1.012 60 S CB 0.727 64.034 63.200 0.178 0.000 0.926 60 S HN 0.086 nan 8.310 nan 0.000 0.539 61 D N 1.680 122.103 120.400 0.038 0.000 2.390 61 D HA 0.043 4.572 4.640 -0.184 0.000 0.236 61 D C 0.116 176.433 176.300 0.029 0.000 1.189 61 D CA 0.593 54.608 54.000 0.025 0.000 0.887 61 D CB 0.268 41.080 40.800 0.020 0.000 1.198 61 D HN 0.417 nan 8.370 nan 0.000 0.444 62 Q N 1.396 121.208 119.800 0.020 0.000 2.788 62 Q HA 0.262 4.491 4.340 -0.184 0.000 0.278 62 Q C -2.026 174.013 176.000 0.065 0.000 1.126 62 Q CA -1.500 54.312 55.803 0.016 0.000 1.017 62 Q CB 1.050 29.782 28.738 -0.011 0.000 1.219 62 Q HN 0.267 nan 8.270 nan 0.000 0.503 63 P HA -0.098 nan 4.420 nan 0.000 0.275 63 P C 0.176 177.570 177.300 0.156 0.000 1.228 63 P CA -0.369 62.802 63.100 0.118 0.000 0.786 63 P CB 1.155 32.912 31.700 0.095 0.000 0.927 64 W N 3.174 124.476 121.300 0.004 0.000 2.402 64 W HA -0.078 4.458 4.660 -0.207 0.000 0.286 64 W C -0.110 176.412 176.519 0.005 0.000 1.221 64 W CA 1.502 58.847 57.345 0.000 0.000 1.257 64 W CB 0.153 29.610 29.460 -0.005 0.000 1.120 64 W HN 0.387 nan 8.180 nan 0.000 0.551 65 T N -3.258 111.339 114.554 0.072 0.000 2.940 65 T HA 0.564 4.804 4.350 -0.184 0.000 0.288 65 T C 0.696 175.376 174.700 -0.033 0.000 1.033 65 T CA 0.207 62.290 62.100 -0.029 0.000 1.033 65 T CB 1.631 70.543 68.868 0.073 0.000 1.079 65 T HN 0.374 nan 8.240 nan 0.000 0.496 66 G N 1.487 110.236 108.800 -0.085 0.000 2.131 66 G HA2 -0.214 3.635 3.960 -0.184 0.000 0.223 66 G HA3 -0.214 3.635 3.960 -0.184 0.000 0.223 66 G C 0.049 174.839 174.900 -0.183 0.000 0.990 66 G CA -0.401 44.641 45.100 -0.097 0.000 0.671 66 G HN 0.825 nan 8.290 nan 0.000 0.521 67 N N 1.989 120.577 118.700 -0.186 0.000 3.178 67 N HA 0.381 5.010 4.740 -0.184 0.000 0.300 67 N C -0.297 174.920 175.510 -0.488 0.000 1.242 67 N CA 1.096 54.044 53.050 -0.170 0.000 1.192 67 N CB 0.378 38.862 38.487 -0.004 0.000 1.463 67 N HN 0.854 nan 8.380 nan 0.000 0.539 68 D N -2.550 117.192 120.400 -1.098 0.000 2.622 68 D HA 0.115 4.644 4.640 -0.184 0.000 0.255 68 D C 0.256 175.886 176.300 -1.116 0.000 1.246 68 D CA -0.717 52.788 54.000 -0.826 0.000 0.795 68 D CB 0.257 40.848 40.800 -0.350 0.000 1.369 68 D HN -0.165 nan 8.370 nan 0.000 0.425 69 Y N 0.196 120.286 120.300 -0.350 0.000 2.293 69 Y HA -0.078 4.368 4.550 -0.174 0.000 0.291 69 Y C 1.567 177.487 175.900 0.033 0.000 1.137 69 Y CA 1.425 59.536 58.100 0.019 0.000 1.202 69 Y CB -0.143 38.474 38.460 0.261 0.000 0.990 69 Y HN 0.443 nan 8.280 nan 0.000 0.537 70 D N -1.136 119.316 120.400 0.087 0.000 2.117 70 D HA -0.124 4.405 4.640 -0.184 0.000 0.198 70 D C 2.090 178.436 176.300 0.077 0.000 0.982 70 D CA 1.788 55.846 54.000 0.096 0.000 0.828 70 D CB -0.510 40.310 40.800 0.034 0.000 0.967 70 D HN 0.278 nan 8.370 nan 0.000 0.464 71 T N 0.970 115.492 114.554 -0.054 0.000 2.708 71 T HA -0.134 4.105 4.350 -0.184 0.000 0.266 71 T C 1.760 176.532 174.700 0.120 0.000 1.037 71 T CA 0.733 62.819 62.100 -0.023 0.000 1.146 71 T CB -0.381 68.418 68.868 -0.116 0.000 0.865 71 T HN 0.034 nan 8.240 nan 0.000 0.435 72 F N 1.911 121.920 119.950 0.099 0.000 2.171 72 F HA 0.085 4.496 4.527 -0.193 0.000 0.300 72 F C 2.709 178.584 175.800 0.124 0.000 1.090 72 F CA 0.075 58.133 58.000 0.097 0.000 1.293 72 F CB -1.438 37.600 39.000 0.063 0.000 1.013 72 F HN 0.174 nan 8.300 nan 0.000 0.486 73 A N -0.116 122.935 122.820 0.384 0.000 1.898 73 A HA -0.146 4.063 4.320 -0.184 0.000 0.216 73 A C 1.986 179.726 177.584 0.260 0.000 1.181 73 A CA 1.836 54.083 52.037 0.350 0.000 0.620 73 A CB -0.725 18.510 19.000 0.391 0.000 0.819 73 A HN 0.243 nan 8.150 nan 0.000 0.442 74 D N 0.273 120.815 120.400 0.236 0.000 2.149 74 D HA -0.095 4.435 4.640 -0.184 0.000 0.201 74 D C 1.257 177.594 176.300 0.061 0.000 0.972 74 D CA 1.102 55.205 54.000 0.171 0.000 0.835 74 D CB -0.390 40.532 40.800 0.204 0.000 0.966 74 D HN 0.352 nan 8.370 nan 0.000 0.476 75 D N 0.616 121.073 120.400 0.096 0.000 2.116 75 D HA -0.132 4.397 4.640 -0.184 0.000 0.193 75 D C 2.255 178.476 176.300 -0.132 0.000 0.998 75 D CA 0.565 54.611 54.000 0.076 0.000 0.836 75 D CB -0.292 40.568 40.800 0.101 0.000 0.951 75 D HN 0.279 nan 8.370 nan 0.000 0.449 76 I N 0.951 121.375 120.570 -0.243 0.000 2.286 76 I HA -0.244 3.816 4.170 -0.184 0.000 0.248 76 I C 2.431 178.239 176.117 -0.514 0.000 1.115 76 I CA 0.878 61.892 61.300 -0.477 0.000 1.392 76 I CB -0.159 37.600 38.000 -0.402 0.000 1.065 76 I HN -0.069 nan 8.210 nan 0.000 0.418 77 A N 0.120 122.729 122.820 -0.351 0.000 1.902 77 A HA -0.247 3.962 4.320 -0.184 0.000 0.217 77 A C 2.251 179.652 177.584 -0.305 0.000 1.181 77 A CA 1.451 53.294 52.037 -0.323 0.000 0.623 77 A CB -0.545 18.120 19.000 -0.560 0.000 0.818 77 A HN 0.442 nan 8.150 nan 0.000 0.443 78 Q N -1.209 118.429 119.800 -0.271 0.000 2.124 78 Q HA -0.155 4.074 4.340 -0.184 0.000 0.202 78 Q C 2.082 177.690 176.000 -0.653 0.000 0.977 78 Q CA 1.430 57.061 55.803 -0.288 0.000 0.850 78 Q CB -0.288 28.418 28.738 -0.053 0.000 0.901 78 Q HN 0.596 nan 8.270 nan 0.000 0.429 79 L N 0.652 121.291 121.223 -0.973 0.000 2.027 79 L HA -0.143 4.086 4.340 -0.184 0.000 0.206 79 L C 1.961 178.440 176.870 -0.653 0.000 1.074 79 L CA 1.552 55.660 54.840 -1.220 0.000 0.745 79 L CB -0.458 40.945 42.059 -1.093 0.000 0.898 79 L HN 0.192 nan 8.230 nan 0.000 0.433 80 I N -0.365 119.902 120.570 -0.505 0.000 2.151 80 I HA -0.347 3.712 4.170 -0.184 0.000 0.243 80 I C 2.423 178.398 176.117 -0.238 0.000 1.080 80 I CA 1.706 62.799 61.300 -0.344 0.000 1.339 80 I CB -0.222 37.567 38.000 -0.353 0.000 1.039 80 I HN 0.374 nan 8.210 nan 0.000 0.409 81 E N -0.419 119.652 120.200 -0.216 0.000 2.047 81 E HA -0.264 3.976 4.350 -0.184 0.000 0.191 81 E C 2.147 178.680 176.600 -0.113 0.000 0.987 81 E CA 1.051 57.375 56.400 -0.127 0.000 0.799 81 E CB -0.242 29.408 29.700 -0.084 0.000 0.752 81 E HN 0.475 nan 8.360 nan 0.000 0.449 82 H N 0.413 119.321 119.070 -0.269 0.000 2.357 82 H HA -0.155 4.292 4.556 -0.182 0.000 0.296 82 H C 1.596 176.824 175.328 -0.166 0.000 1.108 82 H CA 1.378 57.293 56.048 -0.223 0.000 1.273 82 H CB 0.065 29.612 29.762 -0.358 0.000 1.367 82 H HN 0.157 nan 8.280 nan 0.000 0.498 83 L N 0.184 121.267 121.223 -0.234 0.000 2.607 83 L HA 0.019 4.248 4.340 -0.184 0.000 0.228 83 L C 0.387 177.173 176.870 -0.140 0.000 1.123 83 L CA 0.299 55.016 54.840 -0.206 0.000 0.890 83 L CB 0.225 42.193 42.059 -0.152 0.000 1.103 83 L HN 0.202 nan 8.230 nan 0.000 0.468 84 D N 1.367 121.690 120.400 -0.128 0.000 2.689 84 D HA -0.201 4.329 4.640 -0.184 0.000 0.237 84 D C -0.097 176.164 176.300 -0.065 0.000 1.148 84 D CA 0.503 54.453 54.000 -0.083 0.000 0.656 84 D CB -0.905 39.855 40.800 -0.066 0.000 1.050 84 D HN 0.136 nan 8.370 nan 0.000 0.426 85 L N 0.219 121.394 121.223 -0.080 0.000 2.416 85 L HA 0.233 4.462 4.340 -0.184 0.000 0.272 85 L C 1.202 178.052 176.870 -0.034 0.000 1.161 85 L CA 0.390 55.193 54.840 -0.061 0.000 0.845 85 L CB 0.683 42.687 42.059 -0.092 0.000 1.119 85 L HN 0.000 nan 8.230 nan 0.000 0.464 86 K N 1.751 122.141 120.400 -0.016 0.000 2.385 86 K HA 0.342 4.552 4.320 -0.184 0.000 0.248 86 K C -0.375 176.229 176.600 0.006 0.000 0.955 86 K CA -0.822 55.465 56.287 -0.001 0.000 0.816 86 K CB 1.793 34.293 32.500 0.000 0.000 1.250 86 K HN 0.497 nan 8.250 nan 0.000 0.434 87 E N -0.665 119.543 120.200 0.014 0.000 2.476 87 E HA -0.197 4.042 4.350 -0.184 0.000 0.251 87 E C -0.455 176.156 176.600 0.018 0.000 1.130 87 E CA 0.234 56.645 56.400 0.019 0.000 0.736 87 E CB -1.354 28.359 29.700 0.020 0.000 1.298 87 E HN 0.249 nan 8.360 nan 0.000 0.400 88 V N 0.923 120.841 119.914 0.005 0.000 2.583 88 V HA 0.171 4.180 4.120 -0.184 0.000 0.287 88 V C 0.385 176.469 176.094 -0.017 0.000 1.051 88 V CA 0.422 62.710 62.300 -0.020 0.000 1.010 88 V CB 1.666 33.451 31.823 -0.063 0.000 0.988 88 V HN 0.209 nan 8.190 nan 0.000 0.478 89 T N 8.638 123.166 114.554 -0.044 0.000 2.767 89 T HA 0.491 4.730 4.350 -0.184 0.000 0.288 89 T C -0.240 174.367 174.700 -0.155 0.000 0.963 89 T CA -0.137 61.939 62.100 -0.040 0.000 1.019 89 T CB 0.636 69.496 68.868 -0.013 0.000 0.923 89 T HN 0.549 nan 8.240 nan 0.000 0.468 90 L N 3.648 124.798 121.223 -0.123 0.000 2.289 90 L HA 0.617 4.847 4.340 -0.184 0.000 0.285 90 L C -0.468 176.244 176.870 -0.262 0.000 1.049 90 L CA -0.913 53.814 54.840 -0.188 0.000 0.804 90 L CB 1.315 43.330 42.059 -0.074 0.000 1.195 90 L HN 0.324 nan 8.230 nan 0.000 0.428 91 V N 2.228 121.885 119.914 -0.429 0.000 2.443 91 V HA 0.625 4.634 4.120 -0.184 0.000 0.293 91 V C 0.323 176.278 176.094 -0.232 0.000 1.021 91 V CA -0.506 61.529 62.300 -0.441 0.000 0.848 91 V CB 1.559 32.854 31.823 -0.880 0.000 0.998 91 V HN 0.864 nan 8.190 nan 0.000 0.424 92 G N 3.353 112.151 108.800 -0.003 0.000 2.461 92 G HA2 0.663 4.512 3.960 -0.184 0.000 0.323 92 G HA3 0.663 4.512 3.960 -0.184 0.000 0.323 92 G C -1.544 173.544 174.900 0.313 0.000 1.229 92 G CA -0.489 44.705 45.100 0.157 0.000 0.941 92 G HN 0.507 nan 8.290 nan 0.000 0.477 93 F N 3.349 123.476 119.950 0.295 0.000 2.444 93 F HA 0.648 5.061 4.527 -0.190 0.000 0.342 93 F C 0.720 176.516 175.800 -0.007 0.000 1.121 93 F CA 0.231 58.289 58.000 0.097 0.000 0.997 93 F CB 1.834 40.792 39.000 -0.070 0.000 1.130 93 F HN 0.841 nan 8.300 nan 0.000 0.454 94 S N 4.412 119.595 115.700 -0.862 0.000 4.069 94 S HA -0.369 3.991 4.470 -0.184 0.000 0.626 94 S C 1.402 175.767 174.600 -0.392 0.000 2.000 94 S CA 1.779 59.479 58.200 -0.833 0.000 4.174 94 S CB -1.441 60.967 63.200 -1.319 0.000 0.210 94 S HN 1.133 nan 8.310 nan 0.000 0.602 95 M N 1.167 120.604 119.600 -0.271 0.000 2.446 95 M HA 0.208 4.577 4.480 -0.184 0.000 0.263 95 M C 1.743 178.095 176.300 0.088 0.000 1.066 95 M CA 2.259 57.558 55.300 -0.001 0.000 1.087 95 M CB -0.869 31.839 32.600 0.180 0.000 1.406 95 M HN 0.496 nan 8.290 nan 0.000 0.459 96 G N 0.399 109.186 108.800 -0.021 0.000 2.484 96 G HA2 0.063 3.913 3.960 -0.184 0.000 0.218 96 G HA3 0.063 3.913 3.960 -0.184 0.000 0.218 96 G C 1.432 176.367 174.900 0.057 0.000 1.130 96 G CA 0.501 45.630 45.100 0.047 0.000 0.784 96 G HN 0.624 nan 8.290 nan 0.000 0.543 97 G N 0.899 109.673 108.800 -0.043 0.000 2.432 97 G HA2 0.044 3.893 3.960 -0.184 0.000 0.219 97 G HA3 0.044 3.893 3.960 -0.184 0.000 0.219 97 G C 1.696 176.452 174.900 -0.239 0.000 1.135 97 G CA 1.239 46.271 45.100 -0.113 0.000 0.767 97 G HN 0.496 nan 8.290 nan 0.000 0.550 98 G N 1.379 109.963 108.800 -0.361 0.000 2.408 98 G HA2 -0.148 3.702 3.960 -0.184 0.000 0.217 98 G HA3 -0.148 3.702 3.960 -0.184 0.000 0.217 98 G C 1.464 176.300 174.900 -0.105 0.000 1.150 98 G CA 1.482 46.061 45.100 -0.869 0.000 0.776 98 G HN 0.547 nan 8.290 nan 0.000 0.542 99 D N 1.008 121.631 120.400 0.370 0.000 2.234 99 D HA -0.101 4.428 4.640 -0.184 0.000 0.205 99 D C 2.561 179.047 176.300 0.311 0.000 0.962 99 D CA 1.231 55.530 54.000 0.499 0.000 0.855 99 D CB -0.826 40.313 40.800 0.564 0.000 0.951 99 D HN 0.410 nan 8.370 nan 0.000 0.500 100 V N -1.157 118.872 119.914 0.191 0.000 2.453 100 V HA 0.050 4.060 4.120 -0.184 0.000 0.247 100 V C 2.544 178.747 176.094 0.181 0.000 1.048 100 V CA 1.271 63.672 62.300 0.168 0.000 1.049 100 V CB -1.161 30.706 31.823 0.075 0.000 0.672 100 V HN 0.243 nan 8.190 nan 0.000 0.457 101 A N 1.200 124.064 122.820 0.073 0.000 1.858 101 A HA -0.190 4.020 4.320 -0.184 0.000 0.216 101 A C 2.398 180.066 177.584 0.139 0.000 1.190 101 A CA 2.220 54.286 52.037 0.049 0.000 0.617 101 A CB -0.686 18.261 19.000 -0.089 0.000 0.827 101 A HN 0.536 nan 8.150 nan 0.000 0.443 102 R N -1.328 119.303 120.500 0.218 0.000 2.148 102 R HA -0.146 4.083 4.340 -0.184 0.000 0.227 102 R C 1.839 178.289 176.300 0.250 0.000 1.103 102 R CA 1.775 58.037 56.100 0.270 0.000 0.983 102 R CB -0.980 29.553 30.300 0.390 0.000 0.874 102 R HN 0.661 nan 8.270 nan 0.000 0.451 103 Y N 0.369 120.781 120.300 0.185 0.000 2.114 103 Y HA -0.151 4.289 4.550 -0.184 0.000 0.284 103 Y C 1.697 177.708 175.900 0.185 0.000 1.143 103 Y CA 1.983 60.195 58.100 0.186 0.000 1.135 103 Y CB -0.334 38.175 38.460 0.083 0.000 0.980 103 Y HN 0.049 nan 8.280 nan 0.000 0.499 104 I N 0.614 121.128 120.570 -0.093 0.000 2.208 104 I HA -0.351 3.708 4.170 -0.184 0.000 0.245 104 I C 2.728 178.760 176.117 -0.142 0.000 1.097 104 I CA 1.371 62.558 61.300 -0.189 0.000 1.363 104 I CB -0.898 37.111 38.000 0.014 0.000 1.051 104 I HN 0.391 nan 8.210 nan 0.000 0.413 105 A N 0.749 123.545 122.820 -0.040 0.000 1.902 105 A HA -0.191 4.019 4.320 -0.184 0.000 0.217 105 A C 2.395 179.926 177.584 -0.088 0.000 1.181 105 A CA 1.598 53.615 52.037 -0.033 0.000 0.623 105 A CB -0.486 18.527 19.000 0.022 0.000 0.818 105 A HN 0.344 nan 8.150 nan 0.000 0.443 106 R N -2.124 118.314 120.500 -0.103 0.000 2.173 106 R HA 0.090 4.319 4.340 -0.184 0.000 0.208 106 R C 1.116 177.127 176.300 -0.482 0.000 1.035 106 R CA 1.012 56.973 56.100 -0.232 0.000 1.004 106 R CB 0.008 30.208 30.300 -0.166 0.000 0.917 106 R HN 0.657 nan 8.270 nan 0.000 0.462 107 H N -1.254 117.634 119.070 -0.304 0.000 3.058 107 H HA 0.255 4.700 4.556 -0.185 0.000 0.266 107 H C 0.714 175.878 175.328 -0.274 0.000 1.135 107 H CA 0.536 56.402 56.048 -0.304 0.000 1.174 107 H CB 1.435 30.943 29.762 -0.425 0.000 1.581 107 H HN 0.308 nan 8.280 nan 0.000 0.553 108 G N 1.225 109.910 108.800 -0.191 0.000 2.796 108 G HA2 -0.272 3.577 3.960 -0.184 0.000 0.571 108 G HA3 -0.272 3.577 3.960 -0.184 0.000 0.571 108 G C 0.493 175.324 174.900 -0.115 0.000 1.370 108 G CA 0.029 45.057 45.100 -0.120 0.000 0.856 108 G HN 0.351 nan 8.290 nan 0.000 0.538 109 S N -1.038 114.641 115.700 -0.035 0.000 2.601 109 S HA 0.601 4.960 4.470 -0.184 0.000 0.244 109 S C 1.916 176.539 174.600 0.038 0.000 1.001 109 S CA 0.877 59.088 58.200 0.018 0.000 0.984 109 S CB 0.923 64.138 63.200 0.027 0.000 0.842 109 S HN 2.132 nan 8.310 nan 0.000 0.474 110 A N 2.623 125.461 122.820 0.030 0.000 1.972 110 A HA 0.016 4.225 4.320 -0.184 0.000 0.219 110 A C 2.215 179.827 177.584 0.048 0.000 1.169 110 A CA 0.961 53.017 52.037 0.033 0.000 0.635 110 A CB -0.400 18.616 19.000 0.026 0.000 0.810 110 A HN 0.546 nan 8.150 nan 0.000 0.446 111 R N -1.108 119.440 120.500 0.080 0.000 2.310 111 R HA 0.200 4.430 4.340 -0.184 0.000 0.202 111 R C -0.757 175.585 176.300 0.069 0.000 0.933 111 R CA -0.026 56.119 56.100 0.074 0.000 1.054 111 R CB 0.301 30.655 30.300 0.091 0.000 0.985 111 R HN 0.288 nan 8.270 nan 0.000 0.489 112 V N 0.341 120.305 119.914 0.082 0.000 2.409 112 V HA 0.291 4.300 4.120 -0.184 0.000 0.291 112 V C 0.538 176.665 176.094 0.056 0.000 1.020 112 V CA -0.310 62.039 62.300 0.082 0.000 0.848 112 V CB 1.531 33.433 31.823 0.132 0.000 0.990 112 V HN 0.164 nan 8.190 nan 0.000 0.430 113 A N 3.703 126.549 122.820 0.043 0.000 2.030 113 A HA 0.687 4.897 4.320 -0.184 0.000 0.215 113 A C 1.021 178.634 177.584 0.047 0.000 1.164 113 A CA 0.940 52.994 52.037 0.029 0.000 0.697 113 A CB 0.092 19.099 19.000 0.012 0.000 0.827 113 A HN 1.203 nan 8.150 nan 0.000 0.457 114 G N -1.857 107.004 108.800 0.102 0.000 2.523 114 G HA2 0.496 4.345 3.960 -0.184 0.000 0.291 114 G HA3 0.496 4.345 3.960 -0.184 0.000 0.291 114 G C -2.150 172.868 174.900 0.197 0.000 1.450 114 G CA -0.368 44.868 45.100 0.225 0.000 0.790 114 G HN 0.634 nan 8.290 nan 0.000 0.496 115 L N 0.265 121.594 121.223 0.178 0.000 2.408 115 L HA 0.862 5.091 4.340 -0.184 0.000 0.268 115 L C -1.006 175.758 176.870 -0.175 0.000 0.986 115 L CA -0.923 53.921 54.840 0.006 0.000 0.820 115 L CB 2.193 44.263 42.059 0.018 0.000 1.303 115 L HN 0.508 nan 8.230 nan 0.000 0.411 116 V N 5.890 125.666 119.914 -0.230 0.000 2.531 116 V HA 0.538 4.547 4.120 -0.184 0.000 0.301 116 V C -0.597 175.411 176.094 -0.144 0.000 1.034 116 V CA -0.526 61.590 62.300 -0.306 0.000 0.865 116 V CB 1.820 33.419 31.823 -0.374 0.000 0.995 116 V HN 0.599 nan 8.190 nan 0.000 0.424 117 L N 5.960 127.126 121.223 -0.095 0.000 2.343 117 L HA 0.615 4.844 4.340 -0.184 0.000 0.278 117 L C -0.923 175.963 176.870 0.027 0.000 0.996 117 L CA -0.324 54.498 54.840 -0.030 0.000 0.831 117 L CB 1.631 43.668 42.059 -0.037 0.000 1.232 117 L HN 0.426 nan 8.230 nan 0.000 0.413 118 L N 3.250 124.528 121.223 0.091 0.000 2.319 118 L HA 0.498 4.727 4.340 -0.184 0.000 0.281 118 L C 1.085 178.007 176.870 0.087 0.000 1.005 118 L CA -0.666 54.292 54.840 0.196 0.000 0.828 118 L CB 1.668 43.884 42.059 0.263 0.000 1.227 118 L HN 0.860 nan 8.230 nan 0.000 0.415 119 G N 2.557 111.310 108.800 -0.079 0.000 2.379 119 G HA2 -0.230 3.619 3.960 -0.184 0.000 0.297 119 G HA3 -0.230 3.619 3.960 -0.184 0.000 0.297 119 G C 0.377 175.047 174.900 -0.382 0.000 1.004 119 G CA 0.492 45.215 45.100 -0.628 0.000 0.921 119 G HN 0.863 nan 8.290 nan 0.000 0.511 120 A N -0.883 121.851 122.820 -0.144 0.000 2.302 120 A HA 0.731 4.941 4.320 -0.184 0.000 0.285 120 A C 1.659 179.158 177.584 -0.142 0.000 1.105 120 A CA 0.245 52.187 52.037 -0.158 0.000 0.816 120 A CB 1.095 20.028 19.000 -0.111 0.000 1.067 120 A HN 1.544 nan 8.150 nan 0.000 0.489 121 V N -0.112 119.633 119.914 -0.282 0.000 3.305 121 V HA 0.003 4.013 4.120 -0.184 0.000 0.269 121 V C 1.012 177.027 176.094 -0.131 0.000 1.157 121 V CA 1.245 63.363 62.300 -0.303 0.000 1.157 121 V CB -2.209 29.466 31.823 -0.247 0.000 0.772 121 V HN 0.893 nan 8.190 nan 0.000 0.498 122 T N -0.532 113.902 114.554 -0.201 0.000 2.926 122 T HA 0.311 4.550 4.350 -0.184 0.000 0.307 122 T C -1.191 173.488 174.700 -0.034 0.000 1.059 122 T CA -0.718 61.292 62.100 -0.149 0.000 1.122 122 T CB 1.132 69.866 68.868 -0.223 0.000 0.972 122 T HN 0.357 nan 8.240 nan 0.000 0.545 123 P HA 0.191 nan 4.420 nan 0.000 0.245 123 P C -0.264 177.099 177.300 0.105 0.000 1.199 123 P CA 0.167 63.289 63.100 0.036 0.000 0.807 123 P CB 0.045 31.733 31.700 -0.019 0.000 1.002 124 L N -4.761 116.482 121.223 0.032 0.000 2.724 124 L HA 0.404 4.634 4.340 -0.184 0.000 0.258 124 L C -0.191 176.793 176.870 0.189 0.000 0.967 124 L CA -1.537 53.354 54.840 0.085 0.000 0.891 124 L CB -0.468 41.508 42.059 -0.140 0.000 1.456 124 L HN -0.187 nan 8.230 nan 0.000 0.416 125 F N 0.253 120.266 119.950 0.106 0.000 2.479 125 F HA 0.615 5.028 4.527 -0.189 0.000 0.280 125 F C 1.389 177.358 175.800 0.282 0.000 0.982 125 F CA 0.345 58.465 58.000 0.200 0.000 1.276 125 F CB 1.038 40.160 39.000 0.203 0.000 1.137 125 F HN 0.768 nan 8.300 nan 0.000 0.660 126 G N 1.078 110.007 108.800 0.215 0.000 2.572 126 G HA2 0.219 4.068 3.960 -0.184 0.000 0.261 126 G HA3 0.219 4.068 3.960 -0.184 0.000 0.261 126 G C -0.939 174.083 174.900 0.203 0.000 1.197 126 G CA -0.500 44.707 45.100 0.178 0.000 0.870 126 G HN 0.321 nan 8.290 nan 0.000 0.548 127 Q N 0.037 119.946 119.800 0.181 0.000 2.349 127 Q HA 0.156 4.385 4.340 -0.184 0.000 0.287 127 Q C -0.073 176.000 176.000 0.122 0.000 1.044 127 Q CA 0.473 56.374 55.803 0.163 0.000 0.918 127 Q CB 0.626 29.418 28.738 0.089 0.000 1.242 127 Q HN 0.256 nan 8.270 nan 0.000 0.405 128 K N 2.256 122.748 120.400 0.153 0.000 2.395 128 K HA 0.304 4.514 4.320 -0.184 0.000 0.245 128 K C -2.009 174.642 176.600 0.085 0.000 1.017 128 K CA -2.081 54.259 56.287 0.088 0.000 0.852 128 K CB 0.743 33.284 32.500 0.070 0.000 1.311 128 K HN 0.174 nan 8.250 nan 0.000 0.452 129 P HA -0.191 nan 4.420 nan 0.000 0.216 129 P C 0.400 177.730 177.300 0.050 0.000 1.153 129 P CA 1.560 64.681 63.100 0.036 0.000 0.858 129 P CB 0.155 31.866 31.700 0.018 0.000 0.789 130 D N -2.841 117.603 120.400 0.073 0.000 2.325 130 D HA -0.077 4.452 4.640 -0.184 0.000 0.234 130 D C -0.267 176.141 176.300 0.181 0.000 1.122 130 D CA -0.131 53.924 54.000 0.093 0.000 0.850 130 D CB -0.694 40.153 40.800 0.078 0.000 0.921 130 D HN 0.223 nan 8.370 nan 0.000 0.513 131 Y N 0.259 120.558 120.300 -0.002 0.000 2.721 131 Y HA 0.216 4.655 4.550 -0.185 0.000 0.284 131 Y C -2.091 173.814 175.900 0.009 0.000 0.976 131 Y CA -1.608 56.495 58.100 0.005 0.000 1.142 131 Y CB 1.250 39.718 38.460 0.014 0.000 1.168 131 Y HN -0.169 nan 8.280 nan 0.000 0.615 132 P HA -0.220 nan 4.420 nan 0.000 0.222 132 P C 1.154 178.392 177.300 -0.103 0.000 1.147 132 P CA 1.314 64.389 63.100 -0.042 0.000 0.790 132 P CB 0.276 31.947 31.700 -0.049 0.000 0.780 133 Q N 0.286 119.930 119.800 -0.259 0.000 2.488 133 Q HA 0.025 4.254 4.340 -0.184 0.000 0.211 133 Q C 1.057 176.958 176.000 -0.165 0.000 0.967 133 Q CA 0.862 56.504 55.803 -0.270 0.000 0.926 133 Q CB -1.105 27.396 28.738 -0.394 0.000 0.992 133 Q HN 0.064 nan 8.270 nan 0.000 0.506 134 G N 1.054 109.837 108.800 -0.029 0.000 2.588 134 G HA2 0.354 4.203 3.960 -0.184 0.000 0.278 134 G HA3 0.354 4.203 3.960 -0.184 0.000 0.278 134 G C -0.653 174.331 174.900 0.140 0.000 1.307 134 G CA -0.534 44.712 45.100 0.244 0.000 1.016 134 G HN 0.113 nan 8.290 nan 0.000 0.503 135 V N 2.133 122.146 119.914 0.164 0.000 2.530 135 V HA 0.194 4.203 4.120 -0.184 0.000 0.282 135 V C -1.771 174.326 176.094 0.004 0.000 1.048 135 V CA -1.057 61.242 62.300 -0.002 0.000 0.997 135 V CB 1.379 33.076 31.823 -0.210 0.000 0.987 135 V HN 0.480 nan 8.190 nan 0.000 0.477 136 P HA 0.085 nan 4.420 nan 0.000 0.265 136 P C 0.918 178.191 177.300 -0.045 0.000 1.193 136 P CA 0.177 63.245 63.100 -0.053 0.000 0.765 136 P CB 0.501 32.145 31.700 -0.094 0.000 0.823 137 L N 1.968 123.225 121.223 0.056 0.000 2.275 137 L HA -0.166 4.064 4.340 -0.184 0.000 0.215 137 L C 1.867 178.754 176.870 0.028 0.000 1.119 137 L CA 1.576 56.506 54.840 0.150 0.000 0.790 137 L CB -0.631 41.469 42.059 0.069 0.000 0.919 137 L HN 0.431 nan 8.230 nan 0.000 0.443 138 D N -0.161 120.203 120.400 -0.059 0.000 2.219 138 D HA -0.146 4.383 4.640 -0.184 0.000 0.205 138 D C 1.985 178.155 176.300 -0.217 0.000 0.970 138 D CA 0.821 54.760 54.000 -0.101 0.000 0.851 138 D CB 0.141 40.896 40.800 -0.075 0.000 0.943 138 D HN 0.043 nan 8.370 nan 0.000 0.488 139 V N -0.188 119.510 119.914 -0.360 0.000 2.295 139 V HA -0.191 3.819 4.120 -0.184 0.000 0.246 139 V C 2.044 177.574 176.094 -0.941 0.000 1.049 139 V CA 1.518 63.410 62.300 -0.680 0.000 1.024 139 V CB -0.732 30.630 31.823 -0.769 0.000 0.648 139 V HN 0.188 nan 8.190 nan 0.000 0.447 140 F N 0.794 120.464 119.950 -0.467 0.000 2.216 140 F HA -0.071 4.343 4.527 -0.188 0.000 0.300 140 F C 2.383 178.048 175.800 -0.225 0.000 1.085 140 F CA 1.155 58.961 58.000 -0.323 0.000 1.326 140 F CB -1.063 37.808 39.000 -0.215 0.000 1.027 140 F HN 0.096 nan 8.300 nan 0.000 0.497 141 A N 0.405 123.199 122.820 -0.044 0.000 1.898 141 A HA -0.147 4.062 4.320 -0.184 0.000 0.216 141 A C 2.334 179.897 177.584 -0.035 0.000 1.181 141 A CA 1.243 53.262 52.037 -0.030 0.000 0.620 141 A CB -0.548 18.431 19.000 -0.035 0.000 0.819 141 A HN 0.300 nan 8.150 nan 0.000 0.442 142 R N -1.441 119.000 120.500 -0.100 0.000 2.115 142 R HA -0.072 4.157 4.340 -0.184 0.000 0.230 142 R C 1.761 178.154 176.300 0.155 0.000 1.111 142 R CA 1.308 57.400 56.100 -0.014 0.000 0.976 142 R CB -0.458 29.814 30.300 -0.048 0.000 0.870 142 R HN 0.497 nan 8.270 nan 0.000 0.445 143 F N 1.720 121.697 119.950 0.044 0.000 2.102 143 F HA -0.109 4.307 4.527 -0.185 0.000 0.298 143 F C 2.192 177.881 175.800 -0.185 0.000 1.105 143 F CA 0.927 58.928 58.000 0.000 0.000 1.239 143 F CB -0.697 38.328 39.000 0.041 0.000 0.991 143 F HN -0.098 nan 8.300 nan 0.000 0.474 144 K N -0.434 120.011 120.400 0.074 0.000 2.063 144 K HA -0.155 4.054 4.320 -0.184 0.000 0.208 144 K C 1.991 178.587 176.600 -0.006 0.000 1.048 144 K CA 1.975 58.254 56.287 -0.015 0.000 0.928 144 K CB -0.710 31.778 32.500 -0.019 0.000 0.713 144 K HN 0.192 nan 8.250 nan 0.000 0.442 145 T N 1.575 116.148 114.554 0.031 0.000 2.720 145 T HA -0.161 4.078 4.350 -0.184 0.000 0.268 145 T C 1.616 176.353 174.700 0.061 0.000 1.037 145 T CA 1.554 63.680 62.100 0.043 0.000 1.144 145 T CB -0.165 68.734 68.868 0.051 0.000 0.864 145 T HN 0.368 nan 8.240 nan 0.000 0.444 146 E N 0.636 120.895 120.200 0.098 0.000 2.107 146 E HA 0.013 4.253 4.350 -0.184 0.000 0.191 146 E C 2.211 178.844 176.600 0.054 0.000 0.982 146 E CA 0.673 57.163 56.400 0.150 0.000 0.809 146 E CB -0.243 29.674 29.700 0.360 0.000 0.756 146 E HN 0.411 nan 8.360 nan 0.000 0.459 147 L N 0.536 121.685 121.223 -0.123 0.000 2.141 147 L HA -0.135 4.094 4.340 -0.184 0.000 0.209 147 L C 2.092 178.948 176.870 -0.022 0.000 1.094 147 L CA 0.735 55.489 54.840 -0.142 0.000 0.763 147 L CB -0.125 41.797 42.059 -0.228 0.000 0.908 147 L HN 0.128 nan 8.230 nan 0.000 0.437 148 L N -0.868 120.353 121.223 -0.003 0.000 2.599 148 L HA -0.057 4.173 4.340 -0.184 0.000 0.230 148 L C 2.046 178.937 176.870 0.035 0.000 1.141 148 L CA 0.596 55.447 54.840 0.019 0.000 0.877 148 L CB -0.179 41.892 42.059 0.021 0.000 1.009 148 L HN 0.172 nan 8.230 nan 0.000 0.447 149 K N -0.932 119.498 120.400 0.049 0.000 2.306 149 K HA 0.098 4.307 4.320 -0.184 0.000 0.200 149 K C 0.035 176.673 176.600 0.065 0.000 1.083 149 K CA 0.321 56.644 56.287 0.059 0.000 0.959 149 K CB 0.678 33.223 32.500 0.074 0.000 0.994 149 K HN -0.057 nan 8.250 nan 0.000 0.492 150 D N 0.246 120.697 120.400 0.084 0.000 2.474 150 D HA 0.033 4.562 4.640 -0.184 0.000 0.234 150 D C 0.268 176.642 176.300 0.123 0.000 1.323 150 D CA -0.126 53.929 54.000 0.091 0.000 0.915 150 D CB 0.565 41.425 40.800 0.099 0.000 1.487 150 D HN 0.117 nan 8.370 nan 0.000 0.524 151 R N 1.879 122.428 120.500 0.082 0.000 2.148 151 R HA 0.087 4.316 4.340 -0.184 0.000 0.223 151 R C 1.567 177.942 176.300 0.126 0.000 1.088 151 R CA 1.228 57.384 56.100 0.094 0.000 0.985 151 R CB -0.119 30.192 30.300 0.018 0.000 0.880 151 R HN 0.148 nan 8.270 nan 0.000 0.451 152 A N 1.330 124.199 122.820 0.081 0.000 1.877 152 A HA -0.231 3.978 4.320 -0.184 0.000 0.216 152 A C 2.198 179.835 177.584 0.088 0.000 1.186 152 A CA 1.637 53.711 52.037 0.061 0.000 0.620 152 A CB -0.505 18.515 19.000 0.034 0.000 0.822 152 A HN 0.432 nan 8.150 nan 0.000 0.443 153 Q N -1.505 118.359 119.800 0.107 0.000 2.187 153 Q HA -0.034 4.195 4.340 -0.184 0.000 0.199 153 Q C 1.648 177.724 176.000 0.126 0.000 0.957 153 Q CA 1.439 57.301 55.803 0.098 0.000 0.857 153 Q CB -0.541 28.248 28.738 0.084 0.000 0.929 153 Q HN 0.591 nan 8.270 nan 0.000 0.453 154 F N 0.102 120.084 119.950 0.054 0.000 2.065 154 F HA -0.219 4.201 4.527 -0.178 0.000 0.298 154 F C 1.645 177.496 175.800 0.085 0.000 1.112 154 F CA 1.778 59.820 58.000 0.070 0.000 1.212 154 F CB -0.135 38.906 39.000 0.068 0.000 0.975 154 F HN 0.126 nan 8.300 nan 0.000 0.476 155 I N -1.017 119.722 120.570 0.281 0.000 2.439 155 I HA -0.256 3.803 4.170 -0.184 0.000 0.251 155 I C 2.651 178.842 176.117 0.124 0.000 1.139 155 I CA 1.236 62.649 61.300 0.187 0.000 1.438 155 I CB -0.590 37.441 38.000 0.053 0.000 1.085 155 I HN 0.183 nan 8.210 nan 0.000 0.427 156 S N 0.619 116.364 115.700 0.075 0.000 2.356 156 S HA -0.222 4.137 4.470 -0.184 0.000 0.223 156 S C 1.744 176.368 174.600 0.039 0.000 1.032 156 S CA 1.834 60.066 58.200 0.052 0.000 1.005 156 S CB -0.239 62.985 63.200 0.039 0.000 0.867 156 S HN 0.379 nan 8.310 nan 0.000 0.449 157 D N 0.143 120.541 120.400 -0.004 0.000 2.219 157 D HA -0.034 4.495 4.640 -0.184 0.000 0.205 157 D C 1.487 177.763 176.300 -0.040 0.000 0.970 157 D CA 0.587 54.561 54.000 -0.044 0.000 0.851 157 D CB -0.445 40.285 40.800 -0.116 0.000 0.943 157 D HN 0.547 nan 8.370 nan 0.000 0.488 158 F N 1.655 121.458 119.950 -0.244 0.000 2.269 158 F HA -0.164 4.263 4.527 -0.167 0.000 0.301 158 F C 1.850 177.646 175.800 -0.007 0.000 1.082 158 F CA 0.761 58.656 58.000 -0.175 0.000 1.360 158 F CB 0.035 38.959 39.000 -0.125 0.000 1.041 158 F HN -0.159 nan 8.300 nan 0.000 0.512 159 N N 1.018 119.751 118.700 0.054 0.000 2.094 159 N HA -0.236 4.393 4.740 -0.184 0.000 0.191 159 N C 2.030 177.624 175.510 0.141 0.000 1.023 159 N CA 1.495 54.606 53.050 0.103 0.000 0.857 159 N CB -0.617 37.974 38.487 0.174 0.000 1.013 159 N HN 0.474 nan 8.380 nan 0.000 0.426 160 A N 1.686 124.543 122.820 0.060 0.000 1.858 160 A HA -0.069 4.141 4.320 -0.184 0.000 0.216 160 A C -0.268 177.339 177.584 0.038 0.000 1.190 160 A CA 1.458 53.535 52.037 0.067 0.000 0.617 160 A CB -1.452 17.566 19.000 0.031 0.000 0.827 160 A HN 0.284 nan 8.150 nan 0.000 0.443 161 P HA -0.102 nan 4.420 nan 0.000 0.220 161 P C 1.563 178.795 177.300 -0.113 0.000 1.152 161 P CA 0.832 63.891 63.100 -0.068 0.000 0.812 161 P CB -0.207 31.443 31.700 -0.084 0.000 0.792 162 F N 0.306 119.972 119.950 -0.474 0.000 2.095 162 F HA -0.196 4.227 4.527 -0.174 0.000 0.298 162 F C 1.797 177.410 175.800 -0.311 0.000 1.104 162 F CA 1.663 59.338 58.000 -0.542 0.000 1.232 162 F CB -0.580 37.878 39.000 -0.904 0.000 0.987 162 F HN -0.229 nan 8.300 nan 0.000 0.475 163 Y N 0.321 120.679 120.300 0.098 0.000 2.466 163 Y HA 0.287 4.726 4.550 -0.185 0.000 0.272 163 Y C 1.819 177.726 175.900 0.012 0.000 1.169 163 Y CA 0.175 58.299 58.100 0.039 0.000 1.285 163 Y CB -0.185 38.343 38.460 0.114 0.000 1.078 163 Y HN 0.205 nan 8.280 nan 0.000 0.523 164 G N 0.645 109.512 108.800 0.111 0.000 2.203 164 G HA2 -0.348 3.501 3.960 -0.184 0.000 0.263 164 G HA3 -0.348 3.501 3.960 -0.184 0.000 0.263 164 G C 1.119 176.071 174.900 0.087 0.000 1.012 164 G CA 0.768 45.917 45.100 0.081 0.000 0.749 164 G HN 0.507 nan 8.290 nan 0.000 0.512 165 I N 1.045 121.682 120.570 0.112 0.000 2.335 165 I HA -0.242 3.817 4.170 -0.184 0.000 0.251 165 I C 2.547 178.693 176.117 0.048 0.000 1.129 165 I CA 1.738 63.083 61.300 0.074 0.000 1.402 165 I CB -0.301 37.746 38.000 0.079 0.000 1.069 165 I HN 0.509 nan 8.210 nan 0.000 0.424 166 N N 1.003 119.731 118.700 0.046 0.000 2.550 166 N HA -0.156 4.473 4.740 -0.184 0.000 0.186 166 N C 1.117 176.645 175.510 0.031 0.000 1.110 166 N CA 0.945 54.014 53.050 0.033 0.000 0.912 166 N CB -0.212 38.292 38.487 0.028 0.000 0.968 166 N HN 0.306 nan 8.380 nan 0.000 0.448 167 K N -0.982 119.439 120.400 0.035 0.000 2.374 167 K HA 0.274 4.483 4.320 -0.184 0.000 0.202 167 K C 0.737 177.354 176.600 0.028 0.000 1.040 167 K CA 0.423 56.729 56.287 0.031 0.000 1.085 167 K CB 0.868 33.389 32.500 0.035 0.000 0.873 167 K HN 0.353 nan 8.250 nan 0.000 0.539 168 G N 1.006 109.823 108.800 0.028 0.000 2.192 168 G HA2 -0.199 3.650 3.960 -0.184 0.000 0.193 168 G HA3 -0.199 3.650 3.960 -0.184 0.000 0.193 168 G C -0.005 174.906 174.900 0.019 0.000 0.999 168 G CA -0.526 44.586 45.100 0.020 0.000 0.659 168 G HN 0.141 nan 8.290 nan 0.000 0.503 169 Q N 0.381 120.202 119.800 0.034 0.000 2.304 169 Q HA 0.272 4.501 4.340 -0.184 0.000 0.301 169 Q C 0.592 176.597 176.000 0.007 0.000 1.063 169 Q CA 0.387 56.210 55.803 0.034 0.000 0.947 169 Q CB 1.325 30.106 28.738 0.071 0.000 1.201 169 Q HN 0.336 nan 8.270 nan 0.000 0.389 170 V N 3.961 123.864 119.914 -0.017 0.000 2.385 170 V HA 0.293 4.303 4.120 -0.184 0.000 0.269 170 V C 0.060 176.113 176.094 -0.070 0.000 1.043 170 V CA -0.325 61.951 62.300 -0.039 0.000 0.906 170 V CB 1.401 33.196 31.823 -0.046 0.000 0.995 170 V HN 0.444 nan 8.190 nan 0.000 0.467 171 V N 4.233 124.091 119.914 -0.093 0.000 2.686 171 V HA 0.412 4.421 4.120 -0.184 0.000 0.306 171 V C 0.218 176.219 176.094 -0.155 0.000 1.065 171 V CA -0.719 61.476 62.300 -0.176 0.000 0.894 171 V CB 2.490 34.135 31.823 -0.296 0.000 1.004 171 V HN 0.946 nan 8.190 nan 0.000 0.424 172 S N 4.021 119.630 115.700 -0.151 0.000 2.563 172 S HA 0.038 4.397 4.470 -0.184 0.000 0.284 172 S C 0.994 175.530 174.600 -0.107 0.000 1.331 172 S CA -0.104 58.031 58.200 -0.109 0.000 1.047 172 S CB 0.837 63.980 63.200 -0.095 0.000 0.859 172 S HN 0.677 nan 8.310 nan 0.000 0.514 173 Q N 2.597 122.356 119.800 -0.069 0.000 2.152 173 Q HA -0.109 4.121 4.340 -0.184 0.000 0.206 173 Q C 2.269 178.237 176.000 -0.053 0.000 0.985 173 Q CA 2.074 57.845 55.803 -0.053 0.000 0.863 173 Q CB -1.298 27.420 28.738 -0.033 0.000 0.904 173 Q HN 0.996 nan 8.270 nan 0.000 0.422 174 G N -0.016 108.753 108.800 -0.053 0.000 2.402 174 G HA2 -0.152 3.697 3.960 -0.184 0.000 0.216 174 G HA3 -0.152 3.697 3.960 -0.184 0.000 0.216 174 G C 1.643 176.513 174.900 -0.049 0.000 1.162 174 G CA 0.739 45.816 45.100 -0.039 0.000 0.777 174 G HN 0.271 nan 8.290 nan 0.000 0.539 175 V N 0.572 120.432 119.914 -0.091 0.000 2.332 175 V HA -0.264 3.746 4.120 -0.184 0.000 0.248 175 V C 2.937 178.971 176.094 -0.100 0.000 1.055 175 V CA 2.309 64.535 62.300 -0.123 0.000 1.038 175 V CB -0.491 31.177 31.823 -0.258 0.000 0.651 175 V HN 0.448 nan 8.190 nan 0.000 0.450 176 Q N -0.866 118.872 119.800 -0.104 0.000 2.079 176 Q HA -0.170 4.060 4.340 -0.184 0.000 0.200 176 Q C 2.359 178.360 176.000 0.002 0.000 0.974 176 Q CA 1.997 57.787 55.803 -0.021 0.000 0.840 176 Q CB -0.395 28.331 28.738 -0.019 0.000 0.898 176 Q HN 0.600 nan 8.270 nan 0.000 0.430 177 T N 0.999 115.543 114.554 -0.016 0.000 2.665 177 T HA -0.263 3.977 4.350 -0.184 0.000 0.268 177 T C 1.773 176.464 174.700 -0.014 0.000 1.035 177 T CA 1.653 63.745 62.100 -0.013 0.000 1.151 177 T CB -0.225 68.634 68.868 -0.016 0.000 0.862 177 T HN 0.330 nan 8.240 nan 0.000 0.438 178 Q N -0.002 119.790 119.800 -0.014 0.000 2.084 178 Q HA -0.136 4.094 4.340 -0.184 0.000 0.202 178 Q C 2.333 178.320 176.000 -0.022 0.000 0.978 178 Q CA 1.599 57.392 55.803 -0.016 0.000 0.844 178 Q CB -0.205 28.531 28.738 -0.004 0.000 0.898 178 Q HN 0.468 nan 8.270 nan 0.000 0.426 179 T N 1.515 116.068 114.554 -0.002 0.000 2.684 179 T HA -0.184 4.055 4.350 -0.184 0.000 0.267 179 T C 1.682 176.351 174.700 -0.052 0.000 1.036 179 T CA 1.343 63.431 62.100 -0.021 0.000 1.148 179 T CB -0.304 68.591 68.868 0.046 0.000 0.863 179 T HN 0.238 nan 8.240 nan 0.000 0.436 180 L N 1.061 122.268 121.223 -0.026 0.000 2.056 180 L HA -0.001 4.228 4.340 -0.184 0.000 0.207 180 L C 2.583 179.426 176.870 -0.046 0.000 1.078 180 L CA 1.787 56.608 54.840 -0.032 0.000 0.749 180 L CB -0.844 41.212 42.059 -0.006 0.000 0.901 180 L HN 0.258 nan 8.230 nan 0.000 0.433 181 Q N -0.384 119.392 119.800 -0.041 0.000 2.061 181 Q HA -0.238 3.991 4.340 -0.184 0.000 0.204 181 Q C 2.254 178.216 176.000 -0.063 0.000 0.984 181 Q CA 2.559 58.335 55.803 -0.046 0.000 0.846 181 Q CB -0.275 28.440 28.738 -0.039 0.000 0.902 181 Q HN 0.649 nan 8.270 nan 0.000 0.421 182 I N 0.681 121.206 120.570 -0.074 0.000 2.179 182 I HA -0.282 3.778 4.170 -0.184 0.000 0.242 182 I C 2.457 178.516 176.117 -0.095 0.000 1.088 182 I CA 1.089 62.333 61.300 -0.094 0.000 1.357 182 I CB -0.424 37.506 38.000 -0.116 0.000 1.051 182 I HN 0.317 nan 8.210 nan 0.000 0.409 183 A N 0.719 123.474 122.820 -0.109 0.000 1.972 183 A HA -0.137 4.072 4.320 -0.184 0.000 0.219 183 A C 2.251 179.768 177.584 -0.112 0.000 1.169 183 A CA 1.272 53.231 52.037 -0.130 0.000 0.635 183 A CB -0.850 18.040 19.000 -0.184 0.000 0.810 183 A HN 0.418 nan 8.150 nan 0.000 0.446 184 L N -0.531 120.640 121.223 -0.087 0.000 2.265 184 L HA -0.150 4.080 4.340 -0.184 0.000 0.215 184 L C 2.230 179.051 176.870 -0.083 0.000 1.117 184 L CA 0.545 55.339 54.840 -0.076 0.000 0.782 184 L CB -0.523 41.505 42.059 -0.052 0.000 0.914 184 L HN 0.380 nan 8.230 nan 0.000 0.441 185 L N -0.185 120.986 121.223 -0.086 0.000 2.191 185 L HA -0.062 4.167 4.340 -0.184 0.000 0.212 185 L C 1.626 178.425 176.870 -0.117 0.000 1.103 185 L CA 0.079 54.865 54.840 -0.089 0.000 0.769 185 L CB -0.585 41.423 42.059 -0.086 0.000 0.908 185 L HN 0.209 nan 8.230 nan 0.000 0.438 186 A N -0.182 122.543 122.820 -0.159 0.000 2.366 186 A HA 0.224 4.434 4.320 -0.184 0.000 0.249 186 A C 0.547 177.960 177.584 -0.286 0.000 1.084 186 A CA -0.082 51.763 52.037 -0.319 0.000 0.794 186 A CB 0.357 19.064 19.000 -0.488 0.000 1.034 186 A HN 0.140 nan 8.150 nan 0.000 0.491 187 S N 0.478 115.970 115.700 -0.347 0.000 2.533 187 S HA 0.113 4.473 4.470 -0.184 0.000 0.282 187 S C 1.157 175.639 174.600 -0.197 0.000 1.304 187 S CA -0.170 57.902 58.200 -0.213 0.000 1.063 187 S CB -0.033 63.057 63.200 -0.183 0.000 0.881 187 S HN 1.157 nan 8.310 nan 0.000 0.493 188 L N 5.383 126.549 121.223 -0.094 0.000 2.043 188 L HA -0.043 4.186 4.340 -0.184 0.000 0.212 188 L C 2.276 179.120 176.870 -0.044 0.000 1.075 188 L CA 2.386 57.194 54.840 -0.053 0.000 0.752 188 L CB -0.892 41.164 42.059 -0.006 0.000 0.891 188 L HN 0.819 nan 8.230 nan 0.000 0.432 189 K N 0.288 120.668 120.400 -0.033 0.000 2.026 189 K HA -0.078 4.131 4.320 -0.184 0.000 0.208 189 K C 1.955 178.484 176.600 -0.118 0.000 1.048 189 K CA 1.906 58.143 56.287 -0.083 0.000 0.929 189 K CB -0.769 31.690 32.500 -0.068 0.000 0.713 189 K HN 0.433 nan 8.250 nan 0.000 0.439 190 A N -0.435 122.306 122.820 -0.132 0.000 2.014 190 A HA -0.061 4.148 4.320 -0.184 0.000 0.218 190 A C 2.201 179.837 177.584 0.087 0.000 1.163 190 A CA 1.886 53.877 52.037 -0.077 0.000 0.652 190 A CB -0.893 17.967 19.000 -0.234 0.000 0.808 190 A HN 0.449 nan 8.150 nan 0.000 0.449 191 T N -0.587 113.976 114.554 0.015 0.000 2.821 191 T HA -0.083 4.157 4.350 -0.184 0.000 0.267 191 T C 1.836 176.801 174.700 0.441 0.000 1.046 191 T CA 1.654 63.952 62.100 0.330 0.000 1.139 191 T CB -0.190 68.719 68.868 0.069 0.000 0.871 191 T HN 0.164 nan 8.240 nan 0.000 0.454 192 V N 1.390 121.393 119.914 0.148 0.000 2.446 192 V HA -0.064 3.945 4.120 -0.184 0.000 0.244 192 V C 2.251 178.317 176.094 -0.046 0.000 1.039 192 V CA 1.382 63.702 62.300 0.033 0.000 1.045 192 V CB -0.411 31.399 31.823 -0.022 0.000 0.681 192 V HN 0.328 nan 8.190 nan 0.000 0.459 193 D N -0.364 120.008 120.400 -0.047 0.000 2.144 193 D HA -0.158 4.371 4.640 -0.184 0.000 0.199 193 D C 2.135 178.394 176.300 -0.069 0.000 0.984 193 D CA 1.433 55.378 54.000 -0.091 0.000 0.834 193 D CB -0.410 40.321 40.800 -0.115 0.000 0.955 193 D HN 0.414 nan 8.370 nan 0.000 0.465 194 C N -0.052 119.294 119.300 0.076 0.000 2.425 194 C HA -0.072 4.277 4.460 -0.184 0.000 0.277 194 C C 2.856 177.437 174.990 -0.682 0.000 1.280 194 C CA 0.141 59.176 59.018 0.029 0.000 1.744 194 C CB -0.765 27.227 27.740 0.420 0.000 1.989 194 C HN 0.180 nan 8.230 nan 0.000 0.491 195 V N 0.794 120.199 119.914 -0.847 0.000 2.255 195 V HA -0.248 3.761 4.120 -0.184 0.000 0.247 195 V C 2.499 178.006 176.094 -0.979 0.000 1.051 195 V CA 2.658 64.119 62.300 -1.398 0.000 1.018 195 V CB -1.281 30.172 31.823 -0.618 0.000 0.641 195 V HN 0.586 nan 8.190 nan 0.000 0.445 196 T N 0.550 114.802 114.554 -0.504 0.000 2.635 196 T HA -0.235 4.004 4.350 -0.184 0.000 0.267 196 T C 2.067 176.592 174.700 -0.291 0.000 1.040 196 T CA 1.870 63.766 62.100 -0.341 0.000 1.156 196 T CB -0.556 68.186 68.868 -0.209 0.000 0.863 196 T HN 0.586 nan 8.240 nan 0.000 0.430 197 A N 2.089 124.788 122.820 -0.202 0.000 1.877 197 A HA -0.043 4.166 4.320 -0.184 0.000 0.216 197 A C 2.059 179.825 177.584 0.304 0.000 1.186 197 A CA 1.955 54.022 52.037 0.050 0.000 0.620 197 A CB -0.985 18.052 19.000 0.062 0.000 0.822 197 A HN 0.666 nan 8.150 nan 0.000 0.443 198 F N -0.548 119.578 119.950 0.295 0.000 2.407 198 F HA 0.334 4.747 4.527 -0.189 0.000 0.299 198 F C 2.142 177.942 175.800 0.001 0.000 1.097 198 F CA 0.208 58.425 58.000 0.362 0.000 1.422 198 F CB -1.059 38.187 39.000 0.410 0.000 1.067 198 F HN 0.171 nan 8.300 nan 0.000 0.539 199 A N 0.387 123.016 122.820 -0.319 0.000 1.968 199 A HA -0.045 4.164 4.320 -0.184 0.000 0.217 199 A C 2.040 179.411 177.584 -0.355 0.000 1.169 199 A CA 1.623 53.122 52.037 -0.896 0.000 0.638 199 A CB -0.560 17.673 19.000 -1.279 0.000 0.812 199 A HN 0.548 nan 8.150 nan 0.000 0.446 200 E N -1.600 118.484 120.200 -0.194 0.000 2.514 200 E HA 0.088 4.327 4.350 -0.184 0.000 0.215 200 E C -0.418 176.094 176.600 -0.148 0.000 0.946 200 E CA -0.090 56.223 56.400 -0.144 0.000 1.038 200 E CB 0.728 30.347 29.700 -0.136 0.000 1.069 200 E HN 0.327 nan 8.360 nan 0.000 0.503 201 T N 1.476 115.929 114.554 -0.168 0.000 2.832 201 T HA 0.099 4.338 4.350 -0.184 0.000 0.296 201 T C -0.485 173.853 174.700 -0.603 0.000 0.968 201 T CA -0.241 61.615 62.100 -0.407 0.000 1.107 201 T CB 0.963 69.519 68.868 -0.520 0.000 0.916 201 T HN -0.086 nan 8.240 nan 0.000 0.517 202 D N 1.982 122.047 120.400 -0.558 0.000 2.317 202 D HA 0.231 4.760 4.640 -0.184 0.000 0.234 202 D C -0.266 175.716 176.300 -0.530 0.000 1.112 202 D CA -0.701 53.044 54.000 -0.425 0.000 0.840 202 D CB 0.460 41.111 40.800 -0.248 0.000 1.078 202 D HN 0.419 nan 8.370 nan 0.000 0.486 203 F N 2.279 122.142 119.950 -0.146 0.000 2.641 203 F HA 0.270 4.684 4.527 -0.188 0.000 0.302 203 F C 2.139 177.877 175.800 -0.104 0.000 1.098 203 F CA -0.393 57.529 58.000 -0.130 0.000 1.318 203 F CB 0.213 39.125 39.000 -0.146 0.000 1.035 203 F HN 0.195 nan 8.300 nan 0.000 0.551 204 R N 0.761 121.262 120.500 0.001 0.000 2.091 204 R HA -0.132 4.097 4.340 -0.184 0.000 0.238 204 R C -0.528 175.766 176.300 -0.010 0.000 1.136 204 R CA 1.571 57.658 56.100 -0.020 0.000 0.959 204 R CB -1.724 28.536 30.300 -0.068 0.000 0.856 204 R HN 0.221 nan 8.270 nan 0.000 0.437 205 P HA -0.115 nan 4.420 nan 0.000 0.218 205 P C 0.111 177.413 177.300 0.004 0.000 1.148 205 P CA 1.333 64.422 63.100 -0.019 0.000 0.822 205 P CB 0.028 31.705 31.700 -0.039 0.000 0.784 206 D N -1.703 118.719 120.400 0.036 0.000 2.183 206 D HA -0.087 4.443 4.640 -0.184 0.000 0.203 206 D C 1.819 178.145 176.300 0.042 0.000 0.969 206 D CA 0.941 54.976 54.000 0.059 0.000 0.842 206 D CB -0.599 40.287 40.800 0.143 0.000 0.957 206 D HN 0.061 nan 8.370 nan 0.000 0.484 207 M N 0.416 120.039 119.600 0.038 0.000 2.213 207 M HA 0.023 4.392 4.480 -0.184 0.000 0.263 207 M C 2.073 178.382 176.300 0.014 0.000 1.062 207 M CA 0.782 56.096 55.300 0.022 0.000 1.105 207 M CB -0.905 31.704 32.600 0.015 0.000 1.385 207 M HN 0.045 nan 8.290 nan 0.000 0.417 208 A N 0.119 122.945 122.820 0.009 0.000 2.167 208 A HA -0.066 4.143 4.320 -0.184 0.000 0.214 208 A C 1.992 179.578 177.584 0.004 0.000 1.151 208 A CA 0.845 52.885 52.037 0.005 0.000 0.735 208 A CB -0.302 18.698 19.000 -0.001 0.000 0.802 208 A HN 0.475 nan 8.150 nan 0.000 0.467 209 K N -0.548 119.854 120.400 0.004 0.000 2.374 209 K HA 0.265 4.474 4.320 -0.184 0.000 0.196 209 K C -0.457 176.146 176.600 0.004 0.000 1.023 209 K CA 0.029 56.315 56.287 -0.001 0.000 1.103 209 K CB 0.353 32.846 32.500 -0.011 0.000 0.848 209 K HN 0.416 nan 8.250 nan 0.000 0.528 210 I N 3.906 124.484 120.570 0.014 0.000 2.308 210 I HA -0.043 4.017 4.170 -0.184 0.000 0.293 210 I C 0.081 176.213 176.117 0.024 0.000 1.078 210 I CA -0.098 61.216 61.300 0.022 0.000 1.292 210 I CB 0.484 38.500 38.000 0.026 0.000 1.423 210 I HN 0.098 nan 8.210 nan 0.000 0.493 211 D N 6.607 127.021 120.400 0.024 0.000 2.772 211 D HA 0.151 4.680 4.640 -0.184 0.000 0.272 211 D C -0.186 176.134 176.300 0.033 0.000 1.314 211 D CA -0.183 53.832 54.000 0.024 0.000 0.835 211 D CB 0.111 40.920 40.800 0.014 0.000 1.080 211 D HN 0.204 nan 8.370 nan 0.000 0.482 212 V N -4.287 115.656 119.914 0.048 0.000 3.074 212 V HA 0.765 4.774 4.120 -0.184 0.000 0.314 212 V C -2.914 173.235 176.094 0.092 0.000 1.117 212 V CA -2.621 59.717 62.300 0.063 0.000 1.014 212 V CB 1.546 33.411 31.823 0.071 0.000 1.057 212 V HN -0.267 nan 8.190 nan 0.000 0.438 213 P HA 0.352 nan 4.420 nan 0.000 0.265 213 P C -0.481 177.019 177.300 0.334 0.000 1.193 213 P CA 0.585 63.794 63.100 0.181 0.000 0.765 213 P CB 0.347 32.102 31.700 0.093 0.000 0.823 214 T N 3.337 118.048 114.554 0.262 0.000 2.893 214 T HA 0.558 4.797 4.350 -0.184 0.000 0.293 214 T C -1.068 173.632 174.700 -0.000 0.000 1.027 214 T CA -0.392 61.770 62.100 0.104 0.000 0.988 214 T CB 1.008 69.904 68.868 0.047 0.000 1.043 214 T HN 0.161 nan 8.240 nan 0.000 0.461 215 L N 3.783 124.821 121.223 -0.309 0.000 2.376 215 L HA 0.780 5.009 4.340 -0.184 0.000 0.275 215 L C -1.400 175.338 176.870 -0.219 0.000 0.987 215 L CA -0.585 54.067 54.840 -0.313 0.000 0.828 215 L CB 1.584 43.236 42.059 -0.679 0.000 1.249 215 L HN 0.460 nan 8.230 nan 0.000 0.409 216 V N 6.706 126.562 119.914 -0.097 0.000 2.370 216 V HA 0.530 4.539 4.120 -0.184 0.000 0.283 216 V C 0.047 176.111 176.094 -0.051 0.000 1.023 216 V CA -0.312 61.966 62.300 -0.036 0.000 0.857 216 V CB 1.363 33.203 31.823 0.027 0.000 0.985 216 V HN 0.632 nan 8.190 nan 0.000 0.443 217 I N 4.372 124.902 120.570 -0.067 0.000 2.509 217 I HA 0.600 4.660 4.170 -0.184 0.000 0.293 217 I C -0.675 175.316 176.117 -0.211 0.000 1.020 217 I CA -0.515 60.640 61.300 -0.241 0.000 1.088 217 I CB 1.954 39.754 38.000 -0.334 0.000 1.267 217 I HN 0.672 nan 8.210 nan 0.000 0.430 218 H N 2.253 121.006 119.070 -0.529 0.000 3.046 218 H HA 0.550 4.996 4.556 -0.184 0.000 0.363 218 H C -0.372 174.529 175.328 -0.712 0.000 1.203 218 H CA -0.502 55.297 56.048 -0.415 0.000 1.169 218 H CB 2.141 31.871 29.762 -0.054 0.000 1.851 218 H HN 0.711 nan 8.280 nan 0.000 0.546 219 G N 0.819 109.349 108.800 -0.451 0.000 2.356 219 G HA2 0.144 3.993 3.960 -0.184 0.000 0.298 219 G HA3 0.144 3.993 3.960 -0.184 0.000 0.298 219 G C 0.209 175.005 174.900 -0.174 0.000 1.145 219 G CA -0.336 44.531 45.100 -0.388 0.000 0.850 219 G HN 0.806 nan 8.290 nan 0.000 0.487 220 D N 0.905 121.124 120.400 -0.303 0.000 2.352 220 D HA 0.028 4.558 4.640 -0.184 0.000 0.232 220 D C 1.521 177.812 176.300 -0.015 0.000 1.055 220 D CA 0.308 54.188 54.000 -0.199 0.000 0.891 220 D CB 0.098 40.721 40.800 -0.295 0.000 0.897 220 D HN 0.399 nan 8.370 nan 0.000 0.529 221 G N -0.179 108.615 108.800 -0.010 0.000 3.605 221 G HA2 -0.018 3.831 3.960 -0.184 0.000 0.277 221 G HA3 -0.018 3.831 3.960 -0.184 0.000 0.277 221 G C -0.087 174.855 174.900 0.069 0.000 1.093 221 G CA -0.493 44.626 45.100 0.033 0.000 0.821 221 G HN 0.125 nan 8.290 nan 0.000 0.532 222 D N 0.671 121.142 120.400 0.119 0.000 2.358 222 D HA 0.087 4.617 4.640 -0.184 0.000 0.258 222 D C 1.095 177.467 176.300 0.120 0.000 1.223 222 D CA 0.068 54.163 54.000 0.159 0.000 0.886 222 D CB 0.998 41.981 40.800 0.304 0.000 1.120 222 D HN 0.264 nan 8.370 nan 0.000 0.482 223 Q N 2.882 122.724 119.800 0.069 0.000 2.425 223 Q HA 0.024 4.254 4.340 -0.184 0.000 0.204 223 Q C 1.142 177.178 176.000 0.060 0.000 0.933 223 Q CA 0.240 56.080 55.803 0.061 0.000 0.939 223 Q CB 0.846 29.608 28.738 0.041 0.000 1.044 223 Q HN 0.563 nan 8.270 nan 0.000 0.513 224 I N -0.881 119.667 120.570 -0.038 0.000 2.947 224 I HA 0.029 4.089 4.170 -0.184 0.000 0.263 224 I C 0.725 176.844 176.117 0.004 0.000 1.130 224 I CA 0.662 61.927 61.300 -0.059 0.000 1.448 224 I CB 0.265 37.994 38.000 -0.452 0.000 1.222 224 I HN -0.218 nan 8.210 nan 0.000 0.453 225 V N 4.295 124.106 119.914 -0.170 0.000 2.276 225 V HA 0.291 4.300 4.120 -0.184 0.000 0.268 225 V C -2.458 173.725 176.094 0.148 0.000 1.032 225 V CA -1.540 60.647 62.300 -0.188 0.000 0.810 225 V CB 0.888 32.476 31.823 -0.392 0.000 1.060 225 V HN 0.062 nan 8.190 nan 0.000 0.446 226 P HA 0.024 nan 4.420 nan 0.000 0.263 226 P C 0.852 178.162 177.300 0.016 0.000 1.195 226 P CA 0.119 63.304 63.100 0.142 0.000 0.762 226 P CB 0.401 32.181 31.700 0.132 0.000 0.799 227 F N 4.371 124.197 119.950 -0.206 0.000 2.120 227 F HA -0.266 4.149 4.527 -0.186 0.000 0.300 227 F C 1.773 177.394 175.800 -0.298 0.000 1.095 227 F CA 1.615 59.291 58.000 -0.539 0.000 1.249 227 F CB -0.049 38.754 39.000 -0.328 0.000 0.995 227 F HN 0.263 nan 8.300 nan 0.000 0.480 228 E N -0.170 119.738 120.200 -0.486 0.000 2.153 228 E HA -0.175 4.064 4.350 -0.184 0.000 0.194 228 E C 2.036 178.409 176.600 -0.379 0.000 0.988 228 E CA 1.817 57.870 56.400 -0.578 0.000 0.811 228 E CB -0.508 29.045 29.700 -0.245 0.000 0.746 228 E HN 0.586 nan 8.360 nan 0.000 0.466 229 T N -2.541 111.905 114.554 -0.180 0.000 3.092 229 T HA 0.115 4.355 4.350 -0.184 0.000 0.258 229 T C 1.253 176.002 174.700 0.081 0.000 1.031 229 T CA 0.613 62.725 62.100 0.020 0.000 0.925 229 T CB 0.260 69.206 68.868 0.130 0.000 1.036 229 T HN 0.142 nan 8.240 nan 0.000 0.544 230 T N -1.996 112.499 114.554 -0.099 0.000 3.216 230 T HA 0.433 4.672 4.350 -0.184 0.000 0.167 230 T C 2.160 176.790 174.700 -0.116 0.000 0.905 230 T CA 0.636 62.702 62.100 -0.056 0.000 1.042 230 T CB -0.516 68.343 68.868 -0.015 0.000 1.787 230 T HN 0.072 nan 8.240 nan 0.000 0.355 231 G N 1.373 110.078 108.800 -0.158 0.000 2.469 231 G HA2 -0.238 3.612 3.960 -0.184 0.000 0.219 231 G HA3 -0.238 3.612 3.960 -0.184 0.000 0.219 231 G C 1.585 176.460 174.900 -0.043 0.000 1.150 231 G CA 1.402 46.527 45.100 0.041 0.000 0.763 231 G HN 0.711 nan 8.290 nan 0.000 0.561 232 K N -0.066 120.110 120.400 -0.374 0.000 2.032 232 K HA -0.084 4.125 4.320 -0.184 0.000 0.209 232 K C 2.514 179.008 176.600 -0.175 0.000 1.048 232 K CA 1.589 57.638 56.287 -0.396 0.000 0.927 232 K CB -0.222 31.713 32.500 -0.941 0.000 0.712 232 K HN 0.236 nan 8.250 nan 0.000 0.441 233 V N 0.805 120.626 119.914 -0.154 0.000 2.591 233 V HA -0.125 3.884 4.120 -0.184 0.000 0.249 233 V C 2.337 178.416 176.094 -0.025 0.000 1.053 233 V CA 1.606 63.875 62.300 -0.052 0.000 1.068 233 V CB -0.341 31.490 31.823 0.012 0.000 0.689 233 V HN 0.446 nan 8.190 nan 0.000 0.462 234 A N 0.442 123.248 122.820 -0.024 0.000 1.902 234 A HA -0.079 4.130 4.320 -0.184 0.000 0.217 234 A C 2.425 180.011 177.584 0.003 0.000 1.181 234 A CA 1.864 53.897 52.037 -0.007 0.000 0.623 234 A CB -0.719 18.277 19.000 -0.006 0.000 0.818 234 A HN 0.549 nan 8.150 nan 0.000 0.443 235 A N -0.324 122.503 122.820 0.012 0.000 2.024 235 A HA -0.174 4.036 4.320 -0.184 0.000 0.220 235 A C 1.898 179.494 177.584 0.019 0.000 1.164 235 A CA 1.711 53.762 52.037 0.024 0.000 0.643 235 A CB -0.408 18.619 19.000 0.046 0.000 0.806 235 A HN 0.666 nan 8.150 nan 0.000 0.451 236 E N -0.580 119.625 120.200 0.008 0.000 2.170 236 E HA 0.052 4.292 4.350 -0.184 0.000 0.191 236 E C 1.722 178.329 176.600 0.011 0.000 0.981 236 E CA 0.547 56.953 56.400 0.009 0.000 0.830 236 E CB -0.102 29.599 29.700 0.002 0.000 0.775 236 E HN 0.612 nan 8.360 nan 0.000 0.470 237 L N 0.824 122.052 121.223 0.008 0.000 2.341 237 L HA 0.096 4.325 4.340 -0.184 0.000 0.214 237 L C 0.863 177.740 176.870 0.011 0.000 1.115 237 L CA 0.196 55.041 54.840 0.008 0.000 0.820 237 L CB 0.119 42.181 42.059 0.004 0.000 0.944 237 L HN 0.037 nan 8.230 nan 0.000 0.452 238 I N 1.177 121.755 120.570 0.014 0.000 2.312 238 I HA 0.044 4.104 4.170 -0.184 0.000 0.291 238 I C 0.643 176.774 176.117 0.023 0.000 1.031 238 I CA -0.194 61.117 61.300 0.018 0.000 1.293 238 I CB 0.853 38.864 38.000 0.019 0.000 1.403 238 I HN 0.022 nan 8.210 nan 0.000 0.484 239 K N 5.693 126.107 120.400 0.023 0.000 2.453 239 K HA 0.102 4.311 4.320 -0.184 0.000 0.280 239 K C 1.094 177.713 176.600 0.032 0.000 1.045 239 K CA 0.987 57.288 56.287 0.024 0.000 1.059 239 K CB 0.233 32.745 32.500 0.020 0.000 0.901 239 K HN 0.938 nan 8.250 nan 0.000 0.475 240 G N 2.248 111.068 108.800 0.034 0.000 2.179 240 G HA2 -0.329 3.520 3.960 -0.184 0.000 0.260 240 G HA3 -0.329 3.520 3.960 -0.184 0.000 0.260 240 G C 0.224 175.158 174.900 0.057 0.000 0.977 240 G CA 0.160 45.286 45.100 0.042 0.000 0.641 240 G HN 0.974 nan 8.290 nan 0.000 0.533 241 A N -0.005 122.847 122.820 0.052 0.000 2.561 241 A HA 0.469 4.678 4.320 -0.184 0.000 0.234 241 A C 0.578 178.198 177.584 0.060 0.000 1.055 241 A CA 1.202 53.272 52.037 0.056 0.000 0.756 241 A CB 0.250 19.271 19.000 0.036 0.000 0.986 241 A HN 0.834 nan 8.150 nan 0.000 0.505 242 E N 0.703 120.946 120.200 0.071 0.000 2.242 242 E HA 0.536 4.775 4.350 -0.184 0.000 0.275 242 E C -1.391 175.232 176.600 0.038 0.000 1.002 242 E CA -0.695 55.744 56.400 0.065 0.000 0.841 242 E CB 0.995 30.755 29.700 0.100 0.000 1.109 242 E HN 0.557 nan 8.360 nan 0.000 0.394 243 L N 3.332 124.579 121.223 0.040 0.000 2.362 243 L HA 0.491 4.721 4.340 -0.184 0.000 0.275 243 L C -1.523 175.354 176.870 0.012 0.000 0.998 243 L CA -0.328 54.532 54.840 0.035 0.000 0.820 243 L CB 1.441 43.544 42.059 0.073 0.000 1.270 243 L HN 0.450 nan 8.230 nan 0.000 0.415 244 K N 4.282 124.659 120.400 -0.038 0.000 2.345 244 K HA 0.686 4.895 4.320 -0.184 0.000 0.255 244 K C -1.481 175.009 176.600 -0.182 0.000 0.934 244 K CA -0.819 55.432 56.287 -0.060 0.000 0.801 244 K CB 2.462 34.950 32.500 -0.020 0.000 1.137 244 K HN 0.416 nan 8.250 nan 0.000 0.424 245 V N 3.936 123.751 119.914 -0.165 0.000 2.398 245 V HA 0.244 4.253 4.120 -0.184 0.000 0.286 245 V C -0.887 175.133 176.094 -0.124 0.000 1.026 245 V CA -0.865 61.244 62.300 -0.318 0.000 0.868 245 V CB 0.696 32.268 31.823 -0.419 0.000 0.982 245 V HN 0.573 nan 8.190 nan 0.000 0.443 246 Y N 3.507 123.542 120.300 -0.441 0.000 2.425 246 Y HA 0.319 4.758 4.550 -0.185 0.000 0.347 246 Y C 0.695 176.389 175.900 -0.344 0.000 0.976 246 Y CA -1.323 56.530 58.100 -0.412 0.000 1.190 246 Y CB 0.574 38.625 38.460 -0.682 0.000 1.136 246 Y HN 0.568 nan 8.280 nan 0.000 0.517 247 K N 3.673 124.036 120.400 -0.061 0.000 2.472 247 K HA -0.083 4.126 4.320 -0.184 0.000 0.280 247 K C 0.153 176.726 176.600 -0.045 0.000 1.028 247 K CA 0.580 56.825 56.287 -0.070 0.000 1.045 247 K CB 0.223 32.700 32.500 -0.039 0.000 0.902 247 K HN 0.712 nan 8.250 nan 0.000 0.478 248 D N 0.343 120.711 120.400 -0.054 0.000 3.028 248 D HA -0.245 4.285 4.640 -0.184 0.000 0.211 248 D C -0.182 176.108 176.300 -0.017 0.000 1.136 248 D CA 1.494 55.483 54.000 -0.019 0.000 0.987 248 D CB -1.275 39.534 40.800 0.015 0.000 1.128 248 D HN 0.684 nan 8.370 nan 0.000 0.406 249 A N 1.044 123.800 122.820 -0.106 0.000 2.520 249 A HA 0.410 4.620 4.320 -0.184 0.000 0.235 249 A C -1.561 175.985 177.584 -0.063 0.000 1.065 249 A CA -0.305 51.622 52.037 -0.182 0.000 0.764 249 A CB 0.285 18.893 19.000 -0.653 0.000 1.002 249 A HN 0.089 nan 8.150 nan 0.000 0.502 250 P HA 0.120 nan 4.420 nan 0.000 0.282 250 P C 0.356 177.699 177.300 0.072 0.000 1.287 250 P CA -0.087 63.042 63.100 0.048 0.000 0.792 250 P CB 0.562 32.298 31.700 0.059 0.000 1.163 251 H N 0.267 119.266 119.070 -0.118 0.000 2.319 251 H HA -0.056 4.388 4.556 -0.187 0.000 0.299 251 H C 1.527 176.642 175.328 -0.355 0.000 1.092 251 H CA 2.382 58.314 56.048 -0.195 0.000 1.302 251 H CB -0.972 28.575 29.762 -0.358 0.000 1.373 251 H HN 0.538 nan 8.280 nan 0.000 0.497 252 G N -0.191 108.102 108.800 -0.844 0.000 3.455 252 G HA2 0.073 3.922 3.960 -0.184 0.000 0.250 252 G HA3 0.073 3.922 3.960 -0.184 0.000 0.250 252 G C 0.627 175.307 174.900 -0.367 0.000 1.071 252 G CA 0.036 44.500 45.100 -1.060 0.000 1.812 252 G HN 0.554 nan 8.290 nan 0.000 0.643 253 F N -0.757 118.989 119.950 -0.341 0.000 2.661 253 F HA 0.300 4.719 4.527 -0.181 0.000 0.298 253 F C 2.026 177.768 175.800 -0.096 0.000 1.137 253 F CA 0.139 58.068 58.000 -0.118 0.000 1.454 253 F CB -0.027 38.896 39.000 -0.130 0.000 1.103 253 F HN 0.206 nan 8.300 nan 0.000 0.577 254 A N 0.714 123.098 122.820 -0.726 0.000 2.070 254 A HA -0.022 4.187 4.320 -0.184 0.000 0.220 254 A C 2.191 179.643 177.584 -0.220 0.000 1.159 254 A CA 1.848 53.598 52.037 -0.479 0.000 0.656 254 A CB -1.075 17.469 19.000 -0.760 0.000 0.800 254 A HN 0.341 nan 8.150 nan 0.000 0.453 255 V N -0.330 119.497 119.914 -0.145 0.000 2.436 255 V HA -0.124 3.885 4.120 -0.184 0.000 0.240 255 V C 2.874 178.944 176.094 -0.041 0.000 1.040 255 V CA 2.131 64.381 62.300 -0.084 0.000 1.052 255 V CB -0.877 30.974 31.823 0.046 0.000 0.707 255 V HN 0.761 nan 8.190 nan 0.000 0.469 256 T N -2.190 112.420 114.554 0.093 0.000 2.951 256 T HA -0.131 4.109 4.350 -0.184 0.000 0.268 256 T C 1.085 175.800 174.700 0.025 0.000 1.073 256 T CA 1.289 63.447 62.100 0.097 0.000 1.134 256 T CB -0.299 68.714 68.868 0.243 0.000 0.884 256 T HN 0.563 nan 8.240 nan 0.000 0.479 257 H N -0.019 119.084 119.070 0.056 0.000 2.505 257 H HA 0.755 5.200 4.556 -0.185 0.000 0.260 257 H C 1.621 176.969 175.328 0.034 0.000 1.168 257 H CA -0.276 55.793 56.048 0.035 0.000 0.945 257 H CB 0.037 29.872 29.762 0.122 0.000 1.800 257 H HN 0.381 nan 8.280 nan 0.000 0.586 258 A N 0.298 123.131 122.820 0.021 0.000 1.865 258 A HA -0.276 3.933 4.320 -0.184 0.000 0.217 258 A C 2.216 179.762 177.584 -0.062 0.000 1.191 258 A CA 1.996 54.009 52.037 -0.041 0.000 0.623 258 A CB -0.267 18.632 19.000 -0.168 0.000 0.826 258 A HN 0.559 nan 8.150 nan 0.000 0.444 259 Q N -0.993 118.750 119.800 -0.095 0.000 2.050 259 Q HA -0.275 3.954 4.340 -0.184 0.000 0.202 259 Q C 2.351 178.279 176.000 -0.119 0.000 0.980 259 Q CA 1.934 57.664 55.803 -0.123 0.000 0.840 259 Q CB -0.184 28.503 28.738 -0.086 0.000 0.898 259 Q HN 0.821 nan 8.270 nan 0.000 0.424 260 Q N -0.070 119.680 119.800 -0.083 0.000 2.061 260 Q HA -0.212 4.017 4.340 -0.184 0.000 0.204 260 Q C 2.172 178.206 176.000 0.057 0.000 0.984 260 Q CA 1.552 57.306 55.803 -0.082 0.000 0.846 260 Q CB -0.151 28.430 28.738 -0.261 0.000 0.902 260 Q HN 0.404 nan 8.270 nan 0.000 0.421 261 L N 1.308 122.641 121.223 0.183 0.000 2.017 261 L HA -0.196 4.034 4.340 -0.184 0.000 0.208 261 L C 1.621 178.535 176.870 0.074 0.000 1.073 261 L CA 1.904 56.911 54.840 0.278 0.000 0.745 261 L CB -0.783 41.475 42.059 0.332 0.000 0.894 261 L HN 0.237 nan 8.230 nan 0.000 0.432 262 N N 0.114 118.739 118.700 -0.124 0.000 2.149 262 N HA -0.202 4.427 4.740 -0.184 0.000 0.188 262 N C 1.763 177.080 175.510 -0.322 0.000 1.019 262 N CA 1.786 54.573 53.050 -0.438 0.000 0.857 262 N CB -0.232 37.510 38.487 -1.243 0.000 0.997 262 N HN 0.591 nan 8.380 nan 0.000 0.426 263 E N 0.339 120.438 120.200 -0.169 0.000 2.076 263 E HA -0.083 4.156 4.350 -0.184 0.000 0.190 263 E C 1.076 177.732 176.600 0.095 0.000 0.979 263 E CA 0.681 57.093 56.400 0.020 0.000 0.807 263 E CB 0.033 29.754 29.700 0.035 0.000 0.761 263 E HN 0.269 nan 8.360 nan 0.000 0.454 264 D N 0.924 121.389 120.400 0.107 0.000 2.149 264 D HA -0.154 4.376 4.640 -0.184 0.000 0.198 264 D C 2.056 178.448 176.300 0.152 0.000 0.990 264 D CA 0.837 54.925 54.000 0.148 0.000 0.839 264 D CB -0.148 40.767 40.800 0.192 0.000 0.948 264 D HN 0.153 nan 8.370 nan 0.000 0.460 265 L N 0.027 121.327 121.223 0.129 0.000 2.017 265 L HA -0.173 4.056 4.340 -0.184 0.000 0.208 265 L C 2.467 179.423 176.870 0.143 0.000 1.073 265 L CA 0.582 55.499 54.840 0.127 0.000 0.745 265 L CB -0.391 41.742 42.059 0.123 0.000 0.894 265 L HN 0.080 nan 8.230 nan 0.000 0.432 266 L N 0.098 121.420 121.223 0.165 0.000 2.083 266 L HA -0.140 4.089 4.340 -0.184 0.000 0.209 266 L C 2.602 179.561 176.870 0.148 0.000 1.083 266 L CA 1.929 56.871 54.840 0.171 0.000 0.752 266 L CB -0.616 41.641 42.059 0.329 0.000 0.899 266 L HN 0.154 nan 8.230 nan 0.000 0.433 267 A N -1.173 121.746 122.820 0.164 0.000 1.930 267 A HA -0.239 3.970 4.320 -0.184 0.000 0.217 267 A C 2.235 179.909 177.584 0.150 0.000 1.175 267 A CA 1.663 53.787 52.037 0.144 0.000 0.627 267 A CB -1.078 18.007 19.000 0.141 0.000 0.815 267 A HN 0.526 nan 8.150 nan 0.000 0.443 268 F N 0.612 120.578 119.950 0.027 0.000 2.102 268 F HA -0.116 4.301 4.527 -0.183 0.000 0.298 268 F C 1.854 177.650 175.800 -0.007 0.000 1.105 268 F CA 1.677 59.682 58.000 0.008 0.000 1.239 268 F CB -0.307 38.689 39.000 -0.007 0.000 0.991 268 F HN 0.135 nan 8.300 nan 0.000 0.474 269 L N 0.171 121.398 121.223 0.008 0.000 2.083 269 L HA -0.203 4.026 4.340 -0.184 0.000 0.209 269 L C 2.091 178.939 176.870 -0.036 0.000 1.083 269 L CA 1.384 56.155 54.840 -0.115 0.000 0.752 269 L CB -0.623 41.261 42.059 -0.293 0.000 0.899 269 L HN 0.017 nan 8.230 nan 0.000 0.433 270 K N 0.560 120.978 120.400 0.030 0.000 2.487 270 K HA 0.013 4.222 4.320 -0.184 0.000 0.192 270 K C 0.747 177.343 176.600 -0.006 0.000 1.027 270 K CA -0.160 56.163 56.287 0.061 0.000 1.054 270 K CB 0.002 32.566 32.500 0.106 0.000 0.824 270 K HN 0.429 nan 8.250 nan 0.000 0.510 271 R N 0.000 120.449 120.500 -0.084 0.000 2.786 271 R HA 0.000 4.229 4.340 -0.184 0.000 0.208 271 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 271 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535