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 3gnd_1_O DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.894 174.900 -0.010 0.000 0.946 10 G CA 0.000 45.105 45.100 0.009 0.000 0.502 11 K N 0.473 120.875 120.400 0.003 0.000 2.259 11 K HA 0.545 4.865 4.320 0.001 0.000 0.249 11 K C -1.742 174.822 176.600 -0.061 0.000 0.942 11 K CA -0.961 55.280 56.287 -0.076 0.000 0.816 11 K CB 2.491 34.935 32.500 -0.094 0.000 1.155 11 K HN 0.049 nan 8.250 nan 0.000 0.428 12 D N 2.090 122.386 120.400 -0.174 0.000 2.454 12 D HA 0.217 4.857 4.640 0.001 0.000 0.247 12 D C -0.511 175.693 176.300 -0.161 0.000 1.129 12 D CA -0.514 53.437 54.000 -0.082 0.000 0.877 12 D CB 0.333 41.102 40.800 -0.051 0.000 1.082 12 D HN 0.346 nan 8.370 nan 0.000 0.537 13 F N 1.849 121.800 119.950 0.002 0.000 2.811 13 F HA 0.223 4.750 4.527 0.001 0.000 0.301 13 F C 1.493 177.295 175.800 0.003 0.000 1.151 13 F CA -0.252 57.749 58.000 0.002 0.000 1.412 13 F CB -0.123 38.877 39.000 0.001 0.000 1.113 13 F HN 0.312 nan 8.300 nan 0.000 0.579 14 R N 1.196 121.775 120.500 0.131 0.000 2.955 14 R HA -0.237 4.103 4.340 0.001 0.000 0.239 14 R C 1.090 177.446 176.300 0.094 0.000 0.848 14 R CA 0.727 56.878 56.100 0.085 0.000 0.586 14 R CB -1.317 29.011 30.300 0.047 0.000 1.098 14 R HN 0.439 nan 8.270 nan 0.000 0.499 15 T N -2.911 111.704 114.554 0.102 0.000 3.113 15 T HA -0.084 4.266 4.350 0.001 0.000 0.263 15 T C 0.968 175.694 174.700 0.043 0.000 1.143 15 T CA 0.894 63.036 62.100 0.071 0.000 1.090 15 T CB -0.019 68.878 68.868 0.049 0.000 0.922 15 T HN 0.581 nan 8.240 nan 0.000 0.521 16 D N 0.118 120.543 120.400 0.041 0.000 2.340 16 D HA 0.042 4.683 4.640 0.001 0.000 0.220 16 D C 0.888 177.204 176.300 0.027 0.000 1.039 16 D CA 0.135 54.153 54.000 0.029 0.000 0.866 16 D CB -0.126 40.689 40.800 0.026 0.000 0.913 16 D HN 0.549 nan 8.370 nan 0.000 0.523 17 Q N 0.844 120.664 119.800 0.033 0.000 2.490 17 Q HA 0.336 4.676 4.340 0.001 0.000 0.255 17 Q C -2.691 173.329 176.000 0.032 0.000 0.997 17 Q CA -1.977 53.843 55.803 0.029 0.000 0.709 17 Q CB 1.490 30.245 28.738 0.029 0.000 1.255 17 Q HN -0.062 nan 8.270 nan 0.000 0.486 18 P HA -0.046 nan 4.420 nan 0.000 0.269 18 P C -1.033 176.285 177.300 0.029 0.000 1.209 18 P CA -0.188 62.928 63.100 0.028 0.000 0.776 18 P CB 0.569 32.281 31.700 0.021 0.000 0.876 19 Q N 2.279 122.099 119.800 0.032 0.000 2.337 19 Q HA 0.111 4.452 4.340 0.001 0.000 0.270 19 Q C -0.711 175.307 176.000 0.030 0.000 1.002 19 Q CA 0.320 56.143 55.803 0.033 0.000 0.888 19 Q CB 0.368 29.128 28.738 0.036 0.000 1.222 19 Q HN 0.297 nan 8.270 nan 0.000 0.400 20 K N 3.105 123.524 120.400 0.032 0.000 2.371 20 K HA 0.364 4.685 4.320 0.001 0.000 0.251 20 K C -1.114 175.509 176.600 0.038 0.000 0.934 20 K CA -0.988 55.318 56.287 0.032 0.000 0.798 20 K CB 1.369 33.886 32.500 0.028 0.000 1.204 20 K HN 0.609 nan 8.250 nan 0.000 0.427 21 N N 2.172 120.896 118.700 0.040 0.000 2.497 21 N HA 0.149 4.890 4.740 0.001 0.000 0.268 21 N C -0.348 175.195 175.510 0.055 0.000 1.171 21 N CA 0.064 53.144 53.050 0.050 0.000 0.948 21 N CB 0.464 38.980 38.487 0.049 0.000 1.069 21 N HN 0.410 nan 8.380 nan 0.000 0.460 22 I N 3.643 124.254 120.570 0.068 0.000 2.379 22 I HA 0.153 4.324 4.170 0.001 0.000 0.290 22 I C -1.554 174.616 176.117 0.089 0.000 1.063 22 I CA -1.582 59.761 61.300 0.071 0.000 1.351 22 I CB 0.402 38.449 38.000 0.078 0.000 1.410 22 I HN 0.253 nan 8.210 nan 0.000 0.505 23 P HA 0.049 nan 4.420 nan 0.000 0.269 23 P C -0.836 176.539 177.300 0.125 0.000 1.209 23 P CA -0.149 63.001 63.100 0.084 0.000 0.776 23 P CB 0.355 32.080 31.700 0.040 0.000 0.876 24 F N 2.236 122.174 119.950 -0.020 0.000 2.361 24 F HA 0.241 4.768 4.527 0.001 0.000 0.364 24 F C 1.367 177.142 175.800 -0.043 0.000 1.120 24 F CA -0.246 57.732 58.000 -0.037 0.000 1.102 24 F CB 0.816 39.786 39.000 -0.050 0.000 1.183 24 F HN 0.330 nan 8.300 nan 0.000 0.476 25 T N 2.967 117.286 114.554 -0.392 0.000 3.081 25 T HA 0.101 4.451 4.350 0.001 0.000 0.250 25 T C 0.686 175.186 174.700 -0.333 0.000 1.100 25 T CA -0.187 61.751 62.100 -0.270 0.000 1.038 25 T CB -0.291 68.459 68.868 -0.197 0.000 0.962 25 T HN 0.381 nan 8.240 nan 0.000 0.516 26 L N 2.965 123.839 121.223 -0.582 0.000 2.601 26 L HA 0.166 4.506 4.340 0.001 0.000 0.277 26 L C 0.584 177.309 176.870 -0.241 0.000 1.219 26 L CA 0.019 54.602 54.840 -0.428 0.000 0.915 26 L CB -0.125 41.645 42.059 -0.482 0.000 1.160 26 L HN 0.216 nan 8.230 nan 0.000 0.494 27 K N 5.166 125.424 120.400 -0.237 0.000 2.441 27 K HA 0.052 4.372 4.320 0.001 0.000 0.273 27 K C 1.080 177.606 176.600 -0.123 0.000 1.090 27 K CA 0.975 57.161 56.287 -0.169 0.000 1.158 27 K CB -0.402 31.987 32.500 -0.185 0.000 0.847 27 K HN 1.032 nan 8.250 nan 0.000 0.483 28 G N 3.114 111.871 108.800 -0.071 0.000 2.153 28 G HA2 -0.283 3.677 3.960 0.001 0.000 0.252 28 G HA3 -0.283 3.677 3.960 0.001 0.000 0.252 28 G C 0.302 175.197 174.900 -0.008 0.000 0.994 28 G CA 0.222 45.297 45.100 -0.042 0.000 0.698 28 G HN 0.685 nan 8.290 nan 0.000 0.521 29 C N 0.403 119.725 119.300 0.038 0.000 2.849 29 C HA 0.612 5.072 4.460 0.001 0.000 0.271 29 C C 2.076 177.190 174.990 0.207 0.000 1.519 29 C CA 0.005 59.094 59.018 0.118 0.000 1.783 29 C CB -0.148 27.718 27.740 0.208 0.000 2.869 29 C HN 0.773 nan 8.230 nan 0.000 0.527 30 G N 0.220 109.106 108.800 0.143 0.000 3.141 30 G HA2 0.394 4.354 3.960 0.001 0.000 0.218 30 G HA3 0.394 4.354 3.960 0.001 0.000 0.218 30 G C 0.782 175.719 174.900 0.062 0.000 1.170 30 G CA 0.856 46.052 45.100 0.161 0.000 0.769 30 G HN 0.616 nan 8.290 nan 0.000 0.546 31 A N 0.386 123.219 122.820 0.023 0.000 2.806 31 A HA 0.679 5.000 4.320 0.001 0.000 0.266 31 A C -0.166 177.404 177.584 -0.024 0.000 0.926 31 A CA -0.359 51.676 52.037 -0.003 0.000 1.068 31 A CB 0.077 19.079 19.000 0.003 0.000 1.189 31 A HN 0.189 nan 8.150 nan 0.000 0.481 32 L N -0.469 120.718 121.223 -0.061 0.000 2.319 32 L HA 0.482 4.822 4.340 0.001 0.000 0.267 32 L C 0.044 176.857 176.870 -0.094 0.000 1.011 32 L CA -1.101 53.695 54.840 -0.075 0.000 0.818 32 L CB 1.483 43.487 42.059 -0.092 0.000 1.316 32 L HN 0.322 nan 8.230 nan 0.000 0.432 33 D N -0.198 120.173 120.400 -0.049 0.000 2.362 33 D HA -0.103 4.538 4.640 0.001 0.000 0.238 33 D C 0.544 176.836 176.300 -0.014 0.000 1.212 33 D CA 0.352 54.350 54.000 -0.004 0.000 0.902 33 D CB 0.811 41.627 40.800 0.027 0.000 1.180 33 D HN 0.416 nan 8.370 nan 0.000 0.445 34 W N 2.078 123.309 121.300 -0.115 0.000 2.317 34 W HA -0.126 4.534 4.660 0.001 0.000 0.318 34 W C 2.166 178.617 176.519 -0.113 0.000 1.227 34 W CA 2.037 59.305 57.345 -0.129 0.000 1.269 34 W CB -0.607 28.802 29.460 -0.084 0.000 1.155 34 W HN 0.562 nan 8.180 nan 0.000 0.484 35 G N 0.178 109.182 108.800 0.340 0.000 2.440 35 G HA2 -0.362 3.598 3.960 0.001 0.000 0.218 35 G HA3 -0.362 3.598 3.960 0.001 0.000 0.218 35 G C 1.468 176.352 174.900 -0.025 0.000 1.154 35 G CA 1.229 46.465 45.100 0.227 0.000 0.767 35 G HN 0.381 nan 8.290 nan 0.000 0.552 36 M N -0.080 119.490 119.600 -0.051 0.000 2.132 36 M HA -0.064 4.417 4.480 0.001 0.000 0.263 36 M C 2.760 178.963 176.300 -0.161 0.000 1.065 36 M CA 1.491 56.744 55.300 -0.079 0.000 1.122 36 M CB -0.102 32.464 32.600 -0.057 0.000 1.365 36 M HN 0.259 nan 8.290 nan 0.000 0.411 37 Q N -1.112 118.490 119.800 -0.329 0.000 2.170 37 Q HA -0.175 4.166 4.340 0.001 0.000 0.203 37 Q C 2.160 177.901 176.000 -0.431 0.000 0.976 37 Q CA 1.746 57.224 55.803 -0.542 0.000 0.858 37 Q CB -0.203 27.862 28.738 -1.121 0.000 0.907 37 Q HN 0.574 nan 8.270 nan 0.000 0.433 38 S N 0.617 115.981 115.700 -0.559 0.000 2.355 38 S HA -0.138 4.333 4.470 0.001 0.000 0.222 38 S C 1.863 176.347 174.600 -0.194 0.000 1.031 38 S CA 0.936 58.822 58.200 -0.524 0.000 0.993 38 S CB 0.043 62.802 63.200 -0.734 0.000 0.859 38 S HN 0.283 nan 8.310 nan 0.000 0.453 39 R N 0.406 120.836 120.500 -0.116 0.000 2.081 39 R HA 0.011 4.351 4.340 0.001 0.000 0.235 39 R C 2.402 178.703 176.300 0.002 0.000 1.131 39 R CA 1.567 57.643 56.100 -0.040 0.000 0.960 39 R CB -0.636 29.652 30.300 -0.021 0.000 0.856 39 R HN 0.413 nan 8.270 nan 0.000 0.436 40 L N 0.317 121.566 121.223 0.042 0.000 2.079 40 L HA -0.178 4.163 4.340 0.001 0.000 0.210 40 L C 2.216 179.216 176.870 0.218 0.000 1.081 40 L CA 1.172 56.120 54.840 0.180 0.000 0.752 40 L CB -0.286 41.922 42.059 0.249 0.000 0.896 40 L HN 0.143 nan 8.230 nan 0.000 0.433 41 S N -0.774 115.016 115.700 0.151 0.000 2.453 41 S HA -0.050 4.420 4.470 0.001 0.000 0.231 41 S C 1.934 176.568 174.600 0.057 0.000 1.005 41 S CA 0.639 58.920 58.200 0.135 0.000 0.949 41 S CB -0.116 63.147 63.200 0.106 0.000 0.774 41 S HN 0.375 nan 8.310 nan 0.000 0.510 42 R N 0.456 120.965 120.500 0.014 0.000 2.148 42 R HA 0.136 4.477 4.340 0.001 0.000 0.223 42 R C 1.791 178.060 176.300 -0.050 0.000 1.088 42 R CA 0.900 56.991 56.100 -0.015 0.000 0.985 42 R CB -0.271 30.016 30.300 -0.023 0.000 0.880 42 R HN 0.416 nan 8.270 nan 0.000 0.451 43 I N -0.504 120.012 120.570 -0.091 0.000 2.385 43 I HA -0.078 4.092 4.170 0.001 0.000 0.244 43 I C 0.159 176.044 176.117 -0.386 0.000 1.089 43 I CA 0.641 61.766 61.300 -0.292 0.000 1.410 43 I CB 0.144 37.873 38.000 -0.453 0.000 1.117 43 I HN -0.104 nan 8.210 nan 0.000 0.429 44 F N 2.158 122.117 119.950 0.015 0.000 2.371 44 F HA 0.243 4.771 4.527 0.001 0.000 0.363 44 F C 0.609 176.414 175.800 0.007 0.000 1.122 44 F CA -0.983 57.023 58.000 0.011 0.000 1.129 44 F CB -0.137 38.851 39.000 -0.020 0.000 1.173 44 F HN -0.023 nan 8.300 nan 0.000 0.489 45 N N 5.800 124.603 118.700 0.172 0.000 2.315 45 N HA -0.069 4.671 4.740 0.001 0.000 0.270 45 N C -1.743 173.810 175.510 0.072 0.000 1.329 45 N CA -0.909 52.200 53.050 0.097 0.000 0.860 45 N CB 0.955 39.494 38.487 0.086 0.000 1.095 45 N HN 0.230 nan 8.380 nan 0.000 0.487 46 P HA -0.152 nan 4.420 nan 0.000 0.218 46 P C 1.048 178.332 177.300 -0.028 0.000 1.148 46 P CA 1.352 64.440 63.100 -0.020 0.000 0.822 46 P CB 0.348 32.047 31.700 -0.002 0.000 0.784 47 K N -0.598 119.802 120.400 0.000 0.000 1.973 47 K HA -0.076 4.245 4.320 0.001 0.000 0.210 47 K C 2.157 178.765 176.600 0.013 0.000 1.045 47 K CA 2.336 58.626 56.287 0.006 0.000 0.937 47 K CB -1.801 30.709 32.500 0.016 0.000 0.721 47 K HN 0.287 nan 8.250 nan 0.000 0.438 48 T N -2.389 112.196 114.554 0.051 0.000 3.043 48 T HA 0.107 4.457 4.350 0.001 0.000 0.263 48 T C 1.426 176.147 174.700 0.034 0.000 1.094 48 T CA 1.063 63.203 62.100 0.067 0.000 1.127 48 T CB -0.083 68.891 68.868 0.176 0.000 0.905 48 T HN 0.443 nan 8.240 nan 0.000 0.490 49 G N 1.219 110.043 108.800 0.041 0.000 2.153 49 G HA2 -0.238 3.723 3.960 0.001 0.000 0.252 49 G HA3 -0.238 3.723 3.960 0.001 0.000 0.252 49 G C -0.063 174.891 174.900 0.090 0.000 0.994 49 G CA 0.579 45.682 45.100 0.005 0.000 0.698 49 G HN 0.739 nan 8.290 nan 0.000 0.521 50 K N -1.250 119.254 120.400 0.173 0.000 2.349 50 K HA 0.834 5.155 4.320 0.001 0.000 0.243 50 K C -0.606 176.120 176.600 0.211 0.000 1.058 50 K CA -0.425 55.961 56.287 0.165 0.000 0.871 50 K CB 2.163 34.597 32.500 -0.109 0.000 1.337 50 K HN 0.136 nan 8.250 nan 0.000 0.469 51 T N -0.055 114.529 114.554 0.051 0.000 2.982 51 T HA 0.355 4.705 4.350 0.001 0.000 0.321 51 T C -1.826 172.838 174.700 -0.060 0.000 1.229 51 T CA -0.605 61.485 62.100 -0.018 0.000 1.044 51 T CB 1.290 69.990 68.868 -0.280 0.000 1.184 51 T HN 0.176 nan 8.240 nan 0.000 0.477 52 V N 5.839 125.772 119.914 0.031 0.000 2.311 52 V HA 0.502 4.623 4.120 0.001 0.000 0.275 52 V C 0.141 176.261 176.094 0.045 0.000 1.022 52 V CA -0.609 61.710 62.300 0.031 0.000 0.830 52 V CB 1.103 32.981 31.823 0.092 0.000 1.012 52 V HN 0.894 nan 8.190 nan 0.000 0.452 53 M N 5.657 125.272 119.600 0.024 0.000 2.129 53 M HA 0.517 4.997 4.480 0.001 0.000 0.348 53 M C -1.037 175.331 176.300 0.113 0.000 1.116 53 M CA -0.951 54.372 55.300 0.039 0.000 1.022 53 M CB 1.402 33.992 32.600 -0.018 0.000 1.599 53 M HN 0.580 nan 8.290 nan 0.000 0.449 54 L N 5.767 127.104 121.223 0.190 0.000 2.268 54 L HA 0.598 4.938 4.340 0.001 0.000 0.289 54 L C -0.681 176.435 176.870 0.410 0.000 1.064 54 L CA 0.123 55.150 54.840 0.312 0.000 0.824 54 L CB 0.639 42.930 42.059 0.386 0.000 1.202 54 L HN 0.725 nan 8.230 nan 0.000 0.433 55 A N 5.771 128.827 122.820 0.394 0.000 2.260 55 A HA 0.610 4.930 4.320 0.001 0.000 0.308 55 A C -0.463 177.511 177.584 0.650 0.000 1.254 55 A CA -0.467 51.774 52.037 0.339 0.000 0.874 55 A CB -0.219 18.902 19.000 0.202 0.000 1.153 55 A HN 0.801 nan 8.150 nan 0.000 0.527 56 F N 1.204 121.347 119.950 0.322 0.000 2.619 56 F HA 0.302 4.830 4.527 0.001 0.000 0.382 56 F C 0.269 176.237 175.800 0.279 0.000 1.466 56 F CA -0.875 57.340 58.000 0.360 0.000 1.137 56 F CB 0.507 39.609 39.000 0.169 0.000 1.205 56 F HN 0.419 nan 8.300 nan 0.000 0.525 57 D N -1.102 119.365 120.400 0.111 0.000 2.349 57 D HA -0.088 4.552 4.640 0.001 0.000 0.214 57 D C 1.395 177.859 176.300 0.274 0.000 1.063 57 D CA 0.223 54.284 54.000 0.102 0.000 0.847 57 D CB -0.802 40.010 40.800 0.021 0.000 0.933 57 D HN 0.524 nan 8.370 nan 0.000 0.513 58 H N 1.122 120.311 119.070 0.198 0.000 2.437 58 H HA -0.121 4.435 4.556 0.001 0.000 0.296 58 H C 2.111 177.338 175.328 -0.168 0.000 1.121 58 H CA 1.485 57.559 56.048 0.044 0.000 1.255 58 H CB -0.385 29.410 29.762 0.055 0.000 1.366 58 H HN 0.380 nan 8.280 nan 0.000 0.512 59 G N 1.208 110.066 108.800 0.096 0.000 2.498 59 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 59 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 59 G C 1.517 176.423 174.900 0.009 0.000 1.119 59 G CA 0.720 45.821 45.100 0.000 0.000 0.766 59 G HN 0.674 nan 8.290 nan 0.000 0.552 60 Y N 0.827 121.164 120.300 0.061 0.000 2.315 60 Y HA -0.000 4.550 4.550 0.001 0.000 0.288 60 Y C 1.718 177.752 175.900 0.224 0.000 1.154 60 Y CA 1.175 59.355 58.100 0.134 0.000 1.229 60 Y CB -0.502 38.054 38.460 0.161 0.000 0.980 60 Y HN 0.307 nan 8.280 nan 0.000 0.540 61 F N -1.747 117.954 119.950 -0.415 0.000 2.915 61 F HA 0.443 4.971 4.527 0.001 0.000 0.347 61 F C 1.033 176.739 175.800 -0.156 0.000 1.104 61 F CA -0.537 57.301 58.000 -0.269 0.000 1.126 61 F CB -0.131 38.625 39.000 -0.406 0.000 1.145 61 F HN -0.035 nan 8.300 nan 0.000 0.541 62 Q N 1.403 120.788 119.800 -0.691 0.000 2.246 62 Q HA 0.418 4.759 4.340 0.001 0.000 0.222 62 Q C 1.240 177.109 176.000 -0.218 0.000 0.851 62 Q CA 0.185 55.684 55.803 -0.508 0.000 0.945 62 Q CB 1.346 29.695 28.738 -0.648 0.000 1.122 62 Q HN 0.584 nan 8.270 nan 0.000 0.508 63 G N 2.409 111.125 108.800 -0.140 0.000 2.601 63 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 63 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 63 G C -2.498 172.364 174.900 -0.063 0.000 1.294 63 G CA -0.731 44.330 45.100 -0.064 0.000 0.912 63 G HN 0.125 nan 8.290 nan 0.000 0.574 64 P HA 0.339 nan 4.420 nan 0.000 0.256 64 P C 0.345 177.611 177.300 -0.056 0.000 1.688 64 P CA 0.477 63.550 63.100 -0.044 0.000 1.162 64 P CB 0.465 32.146 31.700 -0.031 0.000 1.870 65 T N 2.140 116.651 114.554 -0.072 0.000 2.898 65 T HA 0.104 4.454 4.350 0.001 0.000 0.301 65 T C 0.268 174.933 174.700 -0.057 0.000 1.049 65 T CA 0.004 62.065 62.100 -0.066 0.000 1.095 65 T CB -0.053 68.771 68.868 -0.074 0.000 0.976 65 T HN 0.152 nan 8.240 nan 0.000 0.539 66 T N 3.616 118.160 114.554 -0.017 0.000 2.831 66 T HA 0.395 4.745 4.350 0.001 0.000 0.291 66 T C 1.444 176.170 174.700 0.043 0.000 0.981 66 T CA 0.928 63.033 62.100 0.008 0.000 1.174 66 T CB -0.070 68.816 68.868 0.030 0.000 0.929 66 T HN 1.099 nan 8.240 nan 0.000 0.532 67 G N 2.818 111.617 108.800 -0.001 0.000 2.258 67 G HA2 -0.212 3.748 3.960 0.001 0.000 0.233 67 G HA3 -0.212 3.748 3.960 0.001 0.000 0.233 67 G C 0.549 175.288 174.900 -0.270 0.000 1.006 67 G CA -0.061 45.039 45.100 -0.001 0.000 0.620 67 G HN 0.658 nan 8.290 nan 0.000 0.511 68 L N 0.604 121.640 121.223 -0.312 0.000 2.965 68 L HA 0.370 4.711 4.340 0.001 0.000 0.254 68 L C 1.849 178.626 176.870 -0.154 0.000 1.220 68 L CA 0.010 54.651 54.840 -0.331 0.000 1.023 68 L CB 0.494 42.328 42.059 -0.375 0.000 1.355 68 L HN 0.122 nan 8.230 nan 0.000 0.545 69 E N 0.716 120.849 120.200 -0.112 0.000 2.051 69 E HA -0.057 4.294 4.350 0.001 0.000 0.192 69 E C 0.601 177.166 176.600 -0.059 0.000 0.991 69 E CA 1.057 57.417 56.400 -0.067 0.000 0.799 69 E CB 0.171 29.841 29.700 -0.050 0.000 0.748 69 E HN 0.118 nan 8.360 nan 0.000 0.449 70 R N 0.993 121.447 120.500 -0.076 0.000 2.477 70 R HA 0.214 4.555 4.340 0.001 0.000 0.285 70 R C 0.505 176.752 176.300 -0.089 0.000 1.415 70 R CA -0.173 55.889 56.100 -0.063 0.000 1.446 70 R CB 0.368 30.636 30.300 -0.053 0.000 1.110 70 R HN 0.143 nan 8.270 nan 0.000 0.590 71 I N 1.309 121.834 120.570 -0.075 0.000 2.248 71 I HA -0.313 3.858 4.170 0.001 0.000 0.248 71 I C 1.859 177.918 176.117 -0.097 0.000 1.107 71 I CA 1.639 62.877 61.300 -0.102 0.000 1.373 71 I CB -0.559 37.453 38.000 0.019 0.000 1.055 71 I HN 0.420 nan 8.210 nan 0.000 0.418 72 D N 0.732 121.113 120.400 -0.032 0.000 2.263 72 D HA -0.185 4.455 4.640 0.001 0.000 0.208 72 D C 1.976 178.238 176.300 -0.063 0.000 0.971 72 D CA 1.302 55.294 54.000 -0.015 0.000 0.867 72 D CB -0.240 40.566 40.800 0.011 0.000 0.929 72 D HN 0.413 nan 8.370 nan 0.000 0.492 73 I N -0.319 120.199 120.570 -0.087 0.000 3.136 73 I HA -0.032 4.139 4.170 0.001 0.000 0.262 73 I C 1.708 177.747 176.117 -0.129 0.000 1.132 73 I CA 0.035 61.281 61.300 -0.090 0.000 1.450 73 I CB 0.032 37.994 38.000 -0.064 0.000 1.315 73 I HN -0.188 nan 8.210 nan 0.000 0.460 74 N N 1.026 119.641 118.700 -0.142 0.000 2.207 74 N HA -0.005 4.736 4.740 0.001 0.000 0.182 74 N C 1.676 177.048 175.510 -0.229 0.000 1.020 74 N CA 1.247 54.206 53.050 -0.151 0.000 0.858 74 N CB 0.062 38.476 38.487 -0.121 0.000 0.991 74 N HN 0.181 nan 8.380 nan 0.000 0.427 75 I N 0.674 121.039 120.570 -0.341 0.000 2.703 75 I HA 0.129 4.299 4.170 0.001 0.000 0.259 75 I C 2.164 177.703 176.117 -0.962 0.000 1.151 75 I CA 0.194 61.162 61.300 -0.553 0.000 1.470 75 I CB -1.533 36.072 38.000 -0.657 0.000 1.112 75 I HN -0.055 nan 8.210 nan 0.000 0.437 76 A N 2.488 124.831 122.820 -0.795 0.000 1.884 76 A HA -0.164 4.157 4.320 0.001 0.000 0.219 76 A C -0.089 177.024 177.584 -0.786 0.000 1.197 76 A CA 2.095 53.574 52.037 -0.930 0.000 0.637 76 A CB -2.170 16.666 19.000 -0.274 0.000 0.827 76 A HN 0.302 nan 8.150 nan 0.000 0.450 77 P HA 0.007 nan 4.420 nan 0.000 0.234 77 P C 0.993 178.231 177.300 -0.104 0.000 1.167 77 P CA 0.582 63.573 63.100 -0.182 0.000 0.763 77 P CB -0.037 31.603 31.700 -0.100 0.000 0.835 78 L N -3.174 117.891 121.223 -0.262 0.000 2.307 78 L HA 0.020 4.361 4.340 0.001 0.000 0.211 78 L C 1.908 178.819 176.870 0.067 0.000 1.099 78 L CA 0.450 55.264 54.840 -0.042 0.000 0.816 78 L CB -0.792 41.211 42.059 -0.092 0.000 0.952 78 L HN -0.100 nan 8.230 nan 0.000 0.455 79 F N 1.731 121.700 119.950 0.031 0.000 2.063 79 F HA -0.310 4.217 4.527 0.001 0.000 0.298 79 F C 2.610 178.416 175.800 0.010 0.000 1.109 79 F CA 1.764 59.781 58.000 0.029 0.000 1.212 79 F CB -1.169 37.837 39.000 0.011 0.000 0.973 79 F HN 0.298 nan 8.300 nan 0.000 0.480 80 E N -0.821 119.443 120.200 0.106 0.000 2.204 80 E HA -0.220 4.131 4.350 0.001 0.000 0.195 80 E C 1.378 177.879 176.600 -0.165 0.000 0.990 80 E CA 1.735 58.085 56.400 -0.083 0.000 0.821 80 E CB -0.804 28.755 29.700 -0.234 0.000 0.750 80 E HN 0.530 nan 8.360 nan 0.000 0.477 81 H N 0.601 119.728 119.070 0.094 0.000 2.543 81 H HA 0.397 4.953 4.556 0.001 0.000 0.269 81 H C 0.269 175.658 175.328 0.102 0.000 1.005 81 H CA 0.547 56.645 56.048 0.084 0.000 1.146 81 H CB 0.210 30.015 29.762 0.070 0.000 1.353 81 H HN 0.224 nan 8.280 nan 0.000 0.595 82 A N 0.584 123.520 122.820 0.193 0.000 2.325 82 A HA 0.261 4.581 4.320 0.001 0.000 0.333 82 A C 0.406 178.060 177.584 0.117 0.000 1.155 82 A CA -0.690 51.452 52.037 0.175 0.000 0.814 82 A CB 1.257 20.390 19.000 0.222 0.000 1.206 82 A HN -0.021 nan 8.150 nan 0.000 0.482 83 D N -0.150 120.310 120.400 0.099 0.000 2.103 83 D HA 0.055 4.695 4.640 0.001 0.000 0.199 83 D C 0.588 176.901 176.300 0.022 0.000 0.978 83 D CA 2.055 56.087 54.000 0.052 0.000 0.829 83 D CB 0.176 41.014 40.800 0.063 0.000 0.981 83 D HN 0.393 nan 8.370 nan 0.000 0.464 84 V N 0.066 119.996 119.914 0.027 0.000 2.971 84 V HA 0.391 4.511 4.120 0.001 0.000 0.309 84 V C -1.693 174.435 176.094 0.057 0.000 1.130 84 V CA -0.910 61.391 62.300 0.002 0.000 0.964 84 V CB 2.050 33.829 31.823 -0.074 0.000 1.029 84 V HN -0.077 nan 8.190 nan 0.000 0.427 85 L N 5.859 127.109 121.223 0.045 0.000 2.309 85 L HA 0.665 5.006 4.340 0.001 0.000 0.282 85 L C -0.249 176.586 176.870 -0.058 0.000 1.036 85 L CA -0.466 54.436 54.840 0.104 0.000 0.806 85 L CB 1.668 43.784 42.059 0.095 0.000 1.220 85 L HN 0.784 nan 8.230 nan 0.000 0.429 86 M N 4.980 124.491 119.600 -0.148 0.000 2.190 86 M HA 0.645 5.126 4.480 0.001 0.000 0.312 86 M C -0.819 175.131 176.300 -0.583 0.000 0.990 86 M CA -0.135 55.004 55.300 -0.269 0.000 0.927 86 M CB 1.373 33.887 32.600 -0.144 0.000 1.571 86 M HN 0.929 nan 8.290 nan 0.000 0.427 87 C N 0.233 119.245 119.300 -0.480 0.000 3.253 87 C HA 0.836 5.296 4.460 0.001 0.000 0.362 87 C C 0.194 175.041 174.990 -0.237 0.000 1.487 87 C CA -0.140 58.582 59.018 -0.493 0.000 1.179 87 C CB 1.119 28.355 27.740 -0.839 0.000 1.660 87 C HN 1.004 nan 8.230 nan 0.000 0.438 88 T N -1.134 113.337 114.554 -0.140 0.000 2.847 88 T HA 0.440 4.791 4.350 0.001 0.000 0.279 88 T C 1.104 175.769 174.700 -0.059 0.000 0.984 88 T CA 0.093 62.146 62.100 -0.079 0.000 0.988 88 T CB 0.749 69.613 68.868 -0.006 0.000 1.040 88 T HN 1.164 nan 8.240 nan 0.000 0.528 89 R N 0.182 120.655 120.500 -0.045 0.000 2.189 89 R HA 0.116 4.456 4.340 0.001 0.000 0.218 89 R C 2.149 178.446 176.300 -0.005 0.000 1.074 89 R CA 1.063 57.146 56.100 -0.030 0.000 0.991 89 R CB -1.037 29.246 30.300 -0.029 0.000 0.883 89 R HN 0.702 nan 8.270 nan 0.000 0.457 90 G N 2.026 110.832 108.800 0.010 0.000 2.434 90 G HA2 -0.141 3.820 3.960 0.001 0.000 0.214 90 G HA3 -0.141 3.820 3.960 0.001 0.000 0.214 90 G C 1.444 176.368 174.900 0.041 0.000 1.202 90 G CA 0.510 45.627 45.100 0.028 0.000 0.788 90 G HN 0.129 nan 8.290 nan 0.000 0.539 91 I N 0.512 121.115 120.570 0.056 0.000 2.315 91 I HA -0.053 4.118 4.170 0.001 0.000 0.248 91 I C 2.676 178.846 176.117 0.088 0.000 1.117 91 I CA 0.635 61.993 61.300 0.098 0.000 1.404 91 I CB -0.952 37.142 38.000 0.158 0.000 1.071 91 I HN 0.110 nan 8.210 nan 0.000 0.419 92 L N 1.124 122.371 121.223 0.039 0.000 1.990 92 L HA -0.214 4.126 4.340 0.001 0.000 0.213 92 L C 2.769 179.647 176.870 0.014 0.000 1.072 92 L CA 1.948 56.794 54.840 0.010 0.000 0.755 92 L CB -0.608 41.431 42.059 -0.033 0.000 0.889 92 L HN 0.116 nan 8.230 nan 0.000 0.432 93 R N -0.902 119.606 120.500 0.013 0.000 2.075 93 R HA -0.116 4.224 4.340 0.001 0.000 0.232 93 R C 2.404 178.719 176.300 0.025 0.000 1.126 93 R CA 1.587 57.694 56.100 0.013 0.000 0.963 93 R CB -0.492 29.814 30.300 0.009 0.000 0.858 93 R HN 0.663 nan 8.270 nan 0.000 0.435 94 S N 0.060 115.782 115.700 0.037 0.000 2.371 94 S HA -0.075 4.395 4.470 0.001 0.000 0.224 94 S C 1.931 176.563 174.600 0.054 0.000 1.029 94 S CA 1.214 59.440 58.200 0.042 0.000 0.978 94 S CB -0.065 63.162 63.200 0.045 0.000 0.833 94 S HN 0.255 nan 8.310 nan 0.000 0.466 95 V N -1.998 117.963 119.914 0.077 0.000 3.411 95 V HA 0.524 4.644 4.120 0.001 0.000 0.287 95 V C 0.131 176.308 176.094 0.138 0.000 1.543 95 V CA -0.505 61.855 62.300 0.101 0.000 1.028 95 V CB 0.199 32.087 31.823 0.109 0.000 0.840 95 V HN 0.249 nan 8.190 nan 0.000 0.435 96 V N 4.058 124.033 119.914 0.102 0.000 2.389 96 V HA 0.406 4.527 4.120 0.001 0.000 0.264 96 V C -2.254 173.840 176.094 0.000 0.000 1.049 96 V CA -1.291 61.022 62.300 0.022 0.000 0.932 96 V CB 0.704 32.462 31.823 -0.107 0.000 1.011 96 V HN 0.363 nan 8.190 nan 0.000 0.475 97 P HA 0.239 nan 4.420 nan 0.000 0.276 97 P C -2.100 175.192 177.300 -0.012 0.000 1.235 97 P CA -1.563 61.553 63.100 0.028 0.000 0.772 97 P CB 0.440 32.178 31.700 0.065 0.000 0.871 98 P HA -0.190 nan 4.420 nan 0.000 0.217 98 P C 1.060 178.352 177.300 -0.014 0.000 1.148 98 P CA 1.464 64.551 63.100 -0.020 0.000 0.828 98 P CB -0.286 31.409 31.700 -0.010 0.000 0.783 99 A N -1.171 121.650 122.820 0.001 0.000 2.248 99 A HA -0.086 4.235 4.320 0.001 0.000 0.210 99 A C 1.958 179.548 177.584 0.011 0.000 1.174 99 A CA 1.407 53.449 52.037 0.008 0.000 0.750 99 A CB -1.610 17.400 19.000 0.016 0.000 0.780 99 A HN 0.149 nan 8.150 nan 0.000 0.478 100 T N 0.488 115.044 114.554 0.004 0.000 2.929 100 T HA -0.129 4.221 4.350 0.001 0.000 0.271 100 T C 1.059 175.758 174.700 -0.002 0.000 1.085 100 T CA 1.121 63.227 62.100 0.010 0.000 1.125 100 T CB -0.424 68.408 68.868 -0.060 0.000 0.874 100 T HN 0.672 nan 8.240 nan 0.000 0.494 101 N N 1.019 119.710 118.700 -0.015 0.000 2.714 101 N HA -0.170 4.571 4.740 0.001 0.000 0.252 101 N C -0.510 174.992 175.510 -0.013 0.000 1.014 101 N CA 0.460 53.503 53.050 -0.011 0.000 0.735 101 N CB -0.663 37.823 38.487 -0.001 0.000 0.924 101 N HN 0.266 nan 8.380 nan 0.000 0.540 102 R N 0.216 120.699 120.500 -0.028 0.000 2.621 102 R HA 0.616 4.956 4.340 0.001 0.000 0.292 102 R C -2.400 173.878 176.300 -0.037 0.000 0.969 102 R CA -1.944 54.142 56.100 -0.023 0.000 0.887 102 R CB 1.014 31.306 30.300 -0.013 0.000 1.180 102 R HN -0.007 nan 8.270 nan 0.000 0.450 103 P HA 0.074 nan 4.420 nan 0.000 0.268 103 P C -0.913 176.354 177.300 -0.055 0.000 1.205 103 P CA -0.339 62.735 63.100 -0.042 0.000 0.771 103 P CB 0.661 32.333 31.700 -0.047 0.000 0.858 104 V N 0.700 120.576 119.914 -0.064 0.000 2.715 104 V HA 0.659 4.780 4.120 0.001 0.000 0.310 104 V C -0.585 175.457 176.094 -0.086 0.000 1.054 104 V CA -0.949 61.302 62.300 -0.081 0.000 0.928 104 V CB 2.258 34.026 31.823 -0.092 0.000 1.007 104 V HN 0.194 nan 8.190 nan 0.000 0.437 105 V N 5.124 124.976 119.914 -0.103 0.000 2.378 105 V HA 0.429 4.549 4.120 0.001 0.000 0.288 105 V C -0.021 176.000 176.094 -0.122 0.000 1.016 105 V CA -0.423 61.816 62.300 -0.101 0.000 0.840 105 V CB 1.356 33.119 31.823 -0.101 0.000 0.994 105 V HN 0.825 nan 8.190 nan 0.000 0.431 106 L N 4.550 125.708 121.223 -0.109 0.000 2.331 106 L HA 0.477 4.817 4.340 0.001 0.000 0.278 106 L C 0.697 177.484 176.870 -0.137 0.000 1.106 106 L CA -0.535 54.233 54.840 -0.121 0.000 0.824 106 L CB 0.848 42.850 42.059 -0.095 0.000 1.142 106 L HN 0.607 nan 8.230 nan 0.000 0.443 107 R N 3.615 124.014 120.500 -0.169 0.000 2.458 107 R HA 0.168 4.509 4.340 0.001 0.000 0.303 107 R C 0.055 176.230 176.300 -0.209 0.000 1.013 107 R CA 0.486 56.452 56.100 -0.224 0.000 1.026 107 R CB 0.582 30.707 30.300 -0.292 0.000 0.948 107 R HN 0.675 nan 8.270 nan 0.000 0.417 108 A N 3.390 126.093 122.820 -0.195 0.000 2.606 108 A HA 0.296 4.617 4.320 0.001 0.000 0.290 108 A C -0.511 176.986 177.584 -0.146 0.000 1.174 108 A CA 0.097 52.048 52.037 -0.143 0.000 0.958 108 A CB -0.131 18.810 19.000 -0.098 0.000 1.194 108 A HN 0.789 nan 8.150 nan 0.000 0.526 109 S N -1.930 113.633 115.700 -0.228 0.000 2.667 109 S HA 0.965 5.436 4.470 0.001 0.000 0.292 109 S C 0.052 174.528 174.600 -0.207 0.000 1.126 109 S CA -0.211 57.888 58.200 -0.169 0.000 0.881 109 S CB 1.847 64.980 63.200 -0.112 0.000 1.132 109 S HN 1.691 nan 8.310 nan 0.000 0.492 110 G N -0.647 108.151 108.800 -0.004 0.000 2.367 110 G HA2 0.582 4.543 3.960 0.001 0.000 0.272 110 G HA3 0.582 4.543 3.960 0.001 0.000 0.272 110 G C 0.070 175.045 174.900 0.124 0.000 1.271 110 G CA 0.452 45.657 45.100 0.176 0.000 0.893 110 G HN 2.176 nan 8.290 nan 0.000 0.485 111 A N -1.143 121.755 122.820 0.131 0.000 3.201 111 A HA -0.097 4.223 4.320 0.001 0.000 0.260 111 A C 0.539 178.144 177.584 0.035 0.000 1.222 111 A CA 2.133 54.208 52.037 0.062 0.000 1.124 111 A CB -2.487 16.521 19.000 0.014 0.000 1.155 111 A HN 2.534 nan 8.150 nan 0.000 0.924 112 N N 0.139 118.884 118.700 0.076 0.000 2.525 112 N HA 0.817 5.557 4.740 0.001 0.000 0.288 112 N C -0.322 175.254 175.510 0.111 0.000 1.242 112 N CA 0.194 53.259 53.050 0.025 0.000 0.905 112 N CB 1.604 40.050 38.487 -0.068 0.000 1.258 112 N HN 1.314 nan 8.380 nan 0.000 0.551 113 S N -1.951 113.811 115.700 0.104 0.000 2.625 113 S HA 0.339 4.810 4.470 0.001 0.000 0.271 113 S C 0.833 175.547 174.600 0.190 0.000 1.161 113 S CA -0.823 57.486 58.200 0.181 0.000 0.820 113 S CB 0.076 63.337 63.200 0.102 0.000 1.137 113 S HN 0.643 nan 8.310 nan 0.000 0.470 114 I N -0.732 119.954 120.570 0.192 0.000 3.176 114 I HA 0.174 4.344 4.170 0.001 0.000 0.275 114 I C 1.052 177.218 176.117 0.082 0.000 1.298 114 I CA 0.748 62.138 61.300 0.151 0.000 1.445 114 I CB -0.583 37.471 38.000 0.090 0.000 1.075 114 I HN 0.519 nan 8.210 nan 0.000 0.482 115 L N 0.993 122.254 121.223 0.063 0.000 2.592 115 L HA 0.407 4.747 4.340 0.001 0.000 0.227 115 L C 1.173 178.064 176.870 0.035 0.000 1.127 115 L CA 0.118 54.983 54.840 0.041 0.000 0.884 115 L CB -0.203 41.875 42.059 0.033 0.000 1.065 115 L HN 0.449 nan 8.230 nan 0.000 0.457 116 A N -0.445 122.396 122.820 0.036 0.000 2.681 116 A HA 0.470 4.791 4.320 0.001 0.000 0.278 116 A C -0.907 176.683 177.584 0.009 0.000 1.272 116 A CA -0.455 51.595 52.037 0.021 0.000 0.750 116 A CB 0.654 19.660 19.000 0.010 0.000 1.351 116 A HN 0.005 nan 8.150 nan 0.000 0.514 117 E N -0.100 120.103 120.200 0.005 0.000 2.415 117 E HA 0.163 4.513 4.350 0.001 0.000 0.260 117 E C 0.583 177.128 176.600 -0.092 0.000 1.016 117 E CA -0.058 56.342 56.400 -0.001 0.000 0.924 117 E CB 0.517 30.280 29.700 0.105 0.000 0.961 117 E HN 0.603 nan 8.360 nan 0.000 0.459 118 L N 4.045 125.192 121.223 -0.127 0.000 2.083 118 L HA -0.124 4.216 4.340 0.001 0.000 0.209 118 L C 1.771 178.319 176.870 -0.537 0.000 1.083 118 L CA 2.299 56.989 54.840 -0.250 0.000 0.752 118 L CB -0.467 41.489 42.059 -0.171 0.000 0.899 118 L HN 0.669 nan 8.230 nan 0.000 0.433 119 S N -1.303 114.023 115.700 -0.624 0.000 2.650 119 S HA 0.013 4.483 4.470 0.001 0.000 0.219 119 S C 1.014 175.355 174.600 -0.431 0.000 0.960 119 S CA -0.019 57.552 58.200 -1.048 0.000 0.925 119 S CB -0.985 61.830 63.200 -0.641 0.000 0.775 119 S HN 0.506 nan 8.310 nan 0.000 0.525 120 N N 2.860 121.307 118.700 -0.422 0.000 3.188 120 N HA 0.187 4.928 4.740 0.001 0.000 0.279 120 N C -0.859 174.460 175.510 -0.319 0.000 1.213 120 N CA -0.059 52.596 53.050 -0.658 0.000 1.138 120 N CB -0.091 37.877 38.487 -0.865 0.000 1.417 120 N HN 0.538 nan 8.380 nan 0.000 0.526 121 E N 0.187 120.301 120.200 -0.144 0.000 2.202 121 E HA 0.679 5.030 4.350 0.001 0.000 0.272 121 E C -0.798 175.793 176.600 -0.016 0.000 0.951 121 E CA -0.969 55.423 56.400 -0.013 0.000 0.813 121 E CB 1.663 31.439 29.700 0.127 0.000 1.151 121 E HN 0.453 nan 8.360 nan 0.000 0.398 122 A N 1.680 124.495 122.820 -0.008 0.000 2.387 122 A HA 0.515 4.835 4.320 0.001 0.000 0.303 122 A C -0.539 177.039 177.584 -0.009 0.000 1.145 122 A CA -0.700 51.332 52.037 -0.008 0.000 0.801 122 A CB 1.036 20.028 19.000 -0.013 0.000 1.342 122 A HN 0.392 nan 8.150 nan 0.000 0.440 123 V N 1.019 120.925 119.914 -0.014 0.000 2.540 123 V HA 0.259 4.380 4.120 0.001 0.000 0.297 123 V C 1.327 177.405 176.094 -0.027 0.000 1.024 123 V CA 1.089 63.373 62.300 -0.027 0.000 1.105 123 V CB 0.687 32.495 31.823 -0.024 0.000 0.938 123 V HN 1.117 nan 8.190 nan 0.000 0.482 124 A N 5.697 128.491 122.820 -0.045 0.000 2.303 124 A HA 0.572 4.892 4.320 0.001 0.000 0.217 124 A C 0.247 177.810 177.584 -0.035 0.000 1.205 124 A CA 0.300 52.314 52.037 -0.038 0.000 0.875 124 A CB -0.019 18.947 19.000 -0.058 0.000 0.910 124 A HN 0.965 nan 8.150 nan 0.000 0.501 125 L N -3.066 118.133 121.223 -0.040 0.000 2.545 125 L HA 0.658 4.999 4.340 0.001 0.000 0.258 125 L C -0.349 176.503 176.870 -0.029 0.000 0.942 125 L CA -0.697 54.123 54.840 -0.033 0.000 0.855 125 L CB 1.002 43.037 42.059 -0.040 0.000 1.374 125 L HN 0.075 nan 8.230 nan 0.000 0.411 126 S N 1.810 117.497 115.700 -0.021 0.000 2.576 126 S HA 0.335 4.805 4.470 0.001 0.000 0.276 126 S C 1.070 175.658 174.600 -0.020 0.000 1.339 126 S CA -0.056 58.133 58.200 -0.018 0.000 1.039 126 S CB 0.878 64.071 63.200 -0.013 0.000 0.902 126 S HN 0.928 nan 8.310 nan 0.000 0.516 127 M N 1.560 121.149 119.600 -0.019 0.000 2.202 127 M HA -0.074 4.406 4.480 0.001 0.000 0.262 127 M C 1.459 177.750 176.300 -0.015 0.000 1.063 127 M CA 1.964 57.253 55.300 -0.018 0.000 1.097 127 M CB -1.295 31.296 32.600 -0.016 0.000 1.382 127 M HN 0.981 nan 8.290 nan 0.000 0.413 128 D N -0.270 120.122 120.400 -0.012 0.000 2.126 128 D HA -0.259 4.381 4.640 0.001 0.000 0.190 128 D C 1.613 177.906 176.300 -0.011 0.000 1.001 128 D CA 2.110 56.104 54.000 -0.010 0.000 0.841 128 D CB -0.304 40.491 40.800 -0.008 0.000 0.949 128 D HN 0.516 nan 8.370 nan 0.000 0.446 129 D N -1.257 119.135 120.400 -0.014 0.000 2.224 129 D HA 0.042 4.683 4.640 0.001 0.000 0.205 129 D C 1.882 178.170 176.300 -0.020 0.000 0.965 129 D CA 1.147 55.138 54.000 -0.015 0.000 0.852 129 D CB -0.280 40.511 40.800 -0.015 0.000 0.947 129 D HN 0.295 nan 8.370 nan 0.000 0.494 130 A N -0.202 122.605 122.820 -0.023 0.000 1.877 130 A HA -0.121 4.199 4.320 0.001 0.000 0.216 130 A C 2.437 180.008 177.584 -0.022 0.000 1.186 130 A CA 1.409 53.429 52.037 -0.028 0.000 0.620 130 A CB -0.789 18.192 19.000 -0.031 0.000 0.822 130 A HN 0.178 nan 8.150 nan 0.000 0.443 131 V N 0.026 119.931 119.914 -0.015 0.000 2.407 131 V HA -0.235 3.886 4.120 0.001 0.000 0.248 131 V C 2.630 178.719 176.094 -0.009 0.000 1.055 131 V CA 2.211 64.505 62.300 -0.010 0.000 1.049 131 V CB -0.808 31.012 31.823 -0.005 0.000 0.662 131 V HN 0.657 nan 8.190 nan 0.000 0.455 132 R N -0.164 120.330 120.500 -0.010 0.000 2.115 132 R HA -0.060 4.281 4.340 0.001 0.000 0.230 132 R C 1.936 178.229 176.300 -0.011 0.000 1.111 132 R CA 1.303 57.398 56.100 -0.009 0.000 0.976 132 R CB -0.145 30.150 30.300 -0.009 0.000 0.870 132 R HN 0.446 nan 8.270 nan 0.000 0.445 133 L N 0.979 122.193 121.223 -0.016 0.000 2.612 133 L HA 0.046 4.387 4.340 0.001 0.000 0.230 133 L C 0.236 177.092 176.870 -0.022 0.000 1.140 133 L CA -0.031 54.797 54.840 -0.021 0.000 0.896 133 L CB -0.235 41.808 42.059 -0.028 0.000 1.065 133 L HN 0.327 nan 8.230 nan 0.000 0.447 134 N N 0.046 118.736 118.700 -0.016 0.000 2.754 134 N HA -0.180 4.560 4.740 0.001 0.000 0.248 134 N C -0.143 175.354 175.510 -0.021 0.000 1.093 134 N CA 0.600 53.642 53.050 -0.013 0.000 0.699 134 N CB -1.074 37.406 38.487 -0.011 0.000 1.016 134 N HN 0.185 nan 8.380 nan 0.000 0.552 135 S N -0.701 114.983 115.700 -0.027 0.000 2.584 135 S HA 0.130 4.601 4.470 0.001 0.000 0.270 135 S C 1.494 176.076 174.600 -0.030 0.000 1.346 135 S CA -0.100 58.078 58.200 -0.036 0.000 1.018 135 S CB 1.108 64.283 63.200 -0.042 0.000 0.899 135 S HN 0.475 nan 8.310 nan 0.000 0.542 136 C N 1.416 120.693 119.300 -0.039 0.000 2.590 136 C HA 0.595 5.055 4.460 0.001 0.000 0.272 136 C C 1.205 176.176 174.990 -0.031 0.000 1.338 136 C CA 0.242 59.239 59.018 -0.034 0.000 1.746 136 C CB -1.345 26.367 27.740 -0.047 0.000 2.020 136 C HN 0.900 nan 8.230 nan 0.000 0.531 137 A N -0.268 122.527 122.820 -0.042 0.000 2.564 137 A HA 0.664 4.985 4.320 0.001 0.000 0.291 137 A C -1.232 176.323 177.584 -0.049 0.000 1.102 137 A CA -0.117 51.898 52.037 -0.036 0.000 0.660 137 A CB 0.545 19.529 19.000 -0.028 0.000 1.283 137 A HN 0.616 nan 8.150 nan 0.000 0.430 138 V N -2.270 117.616 119.914 -0.047 0.000 2.715 138 V HA 0.981 5.102 4.120 0.001 0.000 0.310 138 V C 0.007 176.061 176.094 -0.067 0.000 1.054 138 V CA -0.223 62.040 62.300 -0.061 0.000 0.928 138 V CB 1.092 32.883 31.823 -0.054 0.000 1.007 138 V HN 2.257 nan 8.190 nan 0.000 0.437 139 A N 2.840 125.606 122.820 -0.089 0.000 2.386 139 A HA 1.065 5.386 4.320 0.001 0.000 0.311 139 A C -0.151 177.364 177.584 -0.116 0.000 1.068 139 A CA -0.181 51.799 52.037 -0.095 0.000 0.743 139 A CB 1.675 20.613 19.000 -0.103 0.000 1.258 139 A HN 2.422 nan 8.150 nan 0.000 0.429 140 A N 1.370 124.130 122.820 -0.101 0.000 2.572 140 A HA 0.715 5.036 4.320 0.001 0.000 0.295 140 A C -1.136 176.385 177.584 -0.105 0.000 1.072 140 A CA -0.633 51.341 52.037 -0.105 0.000 0.691 140 A CB 1.209 20.162 19.000 -0.078 0.000 1.291 140 A HN 0.718 nan 8.150 nan 0.000 0.404 141 Q N 0.360 120.092 119.800 -0.114 0.000 2.259 141 Q HA 0.445 4.785 4.340 0.001 0.000 0.249 141 Q C -0.664 175.190 176.000 -0.243 0.000 0.914 141 Q CA -0.345 55.319 55.803 -0.231 0.000 0.904 141 Q CB 2.015 30.536 28.738 -0.362 0.000 1.213 141 Q HN 0.713 nan 8.270 nan 0.000 0.428 142 V N 3.700 123.442 119.914 -0.288 0.000 2.495 142 V HA 0.351 4.472 4.120 0.001 0.000 0.298 142 V C -1.568 174.384 176.094 -0.238 0.000 1.031 142 V CA -0.500 61.702 62.300 -0.163 0.000 0.871 142 V CB 0.912 32.694 31.823 -0.068 0.000 0.988 142 V HN 0.697 nan 8.190 nan 0.000 0.432 143 Y N 6.915 127.274 120.300 0.097 0.000 2.726 143 Y HA 0.481 5.032 4.550 0.001 0.000 0.367 143 Y C 0.452 176.435 175.900 0.138 0.000 1.038 143 Y CA -1.018 57.161 58.100 0.131 0.000 1.174 143 Y CB 0.401 38.931 38.460 0.117 0.000 1.265 143 Y HN 0.397 nan 8.280 nan 0.000 0.622 144 I N 1.320 122.033 120.570 0.238 0.000 2.683 144 I HA 0.077 4.247 4.170 0.001 0.000 0.286 144 I C 1.428 177.713 176.117 0.281 0.000 1.175 144 I CA 0.777 62.191 61.300 0.190 0.000 1.429 144 I CB 0.140 38.168 38.000 0.047 0.000 1.371 144 I HN 0.832 nan 8.210 nan 0.000 0.569 145 G N 4.589 113.507 108.800 0.197 0.000 2.199 145 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 145 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 145 G C 0.494 175.461 174.900 0.111 0.000 0.982 145 G CA 0.353 45.547 45.100 0.157 0.000 0.632 145 G HN 0.589 nan 8.290 nan 0.000 0.529 146 S N -0.587 115.200 115.700 0.145 0.000 2.681 146 S HA 0.493 4.964 4.470 0.001 0.000 0.270 146 S C 1.186 175.809 174.600 0.039 0.000 1.209 146 S CA 0.234 58.489 58.200 0.092 0.000 0.988 146 S CB 1.821 65.089 63.200 0.114 0.000 1.006 146 S HN 0.400 nan 8.310 nan 0.000 0.558 147 E N -0.278 119.909 120.200 -0.022 0.000 2.072 147 E HA -0.156 4.195 4.350 0.001 0.000 0.191 147 E C -0.116 176.331 176.600 -0.255 0.000 0.985 147 E CA 1.279 57.579 56.400 -0.167 0.000 0.801 147 E CB -0.064 29.486 29.700 -0.251 0.000 0.750 147 E HN 0.699 nan 8.360 nan 0.000 0.452 148 Y N 0.847 121.147 120.300 0.001 0.000 2.801 148 Y HA 0.131 4.681 4.550 0.001 0.000 0.340 148 Y C 1.506 177.468 175.900 0.104 0.000 1.088 148 Y CA -0.152 57.971 58.100 0.038 0.000 1.444 148 Y CB 0.076 38.534 38.460 -0.004 0.000 1.251 148 Y HN 0.157 nan 8.280 nan 0.000 0.522 149 E N 0.161 120.478 120.200 0.195 0.000 2.038 149 E HA -0.340 4.010 4.350 0.001 0.000 0.195 149 E C 1.726 178.443 176.600 0.195 0.000 1.000 149 E CA 1.846 58.369 56.400 0.205 0.000 0.803 149 E CB -0.053 29.739 29.700 0.154 0.000 0.750 149 E HN 0.714 nan 8.360 nan 0.000 0.448 150 H N 0.181 119.304 119.070 0.088 0.000 2.289 150 H HA -0.196 4.361 4.556 0.001 0.000 0.296 150 H C 2.219 177.602 175.328 0.091 0.000 1.091 150 H CA 2.579 58.670 56.048 0.071 0.000 1.274 150 H CB -0.206 29.584 29.762 0.046 0.000 1.364 150 H HN 0.126 nan 8.280 nan 0.000 0.490 151 Q N 0.417 120.315 119.800 0.164 0.000 2.096 151 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 151 Q C 2.622 178.659 176.000 0.061 0.000 0.982 151 Q CA 2.285 58.149 55.803 0.102 0.000 0.850 151 Q CB -0.618 28.244 28.738 0.207 0.000 0.901 151 Q HN 0.614 nan 8.270 nan 0.000 0.422 152 S N -0.686 115.094 115.700 0.132 0.000 2.383 152 S HA -0.149 4.321 4.470 0.001 0.000 0.229 152 S C 1.986 176.606 174.600 0.033 0.000 1.030 152 S CA 1.350 59.624 58.200 0.125 0.000 1.002 152 S CB -0.620 62.730 63.200 0.249 0.000 0.829 152 S HN 0.466 nan 8.310 nan 0.000 0.467 153 I N 1.595 122.164 120.570 -0.002 0.000 2.353 153 I HA -0.108 4.063 4.170 0.001 0.000 0.248 153 I C 2.649 178.718 176.117 -0.080 0.000 1.119 153 I CA 1.149 62.422 61.300 -0.046 0.000 1.417 153 I CB -0.258 37.709 38.000 -0.055 0.000 1.078 153 I HN 0.255 nan 8.210 nan 0.000 0.421 154 K N 0.723 121.045 120.400 -0.130 0.000 2.147 154 K HA -0.156 4.165 4.320 0.001 0.000 0.205 154 K C 1.846 178.411 176.600 -0.057 0.000 1.049 154 K CA 1.272 57.489 56.287 -0.116 0.000 0.936 154 K CB -0.249 32.162 32.500 -0.148 0.000 0.722 154 K HN 0.303 nan 8.250 nan 0.000 0.446 155 N N 1.231 119.909 118.700 -0.036 0.000 2.069 155 N HA -0.156 4.584 4.740 0.001 0.000 0.191 155 N C 1.732 177.222 175.510 -0.032 0.000 1.031 155 N CA 1.122 54.157 53.050 -0.024 0.000 0.852 155 N CB -0.272 38.210 38.487 -0.009 0.000 1.018 155 N HN 0.087 nan 8.380 nan 0.000 0.423 156 I N 1.476 122.025 120.570 -0.035 0.000 2.163 156 I HA -0.211 3.959 4.170 0.001 0.000 0.243 156 I C 2.266 178.362 176.117 -0.035 0.000 1.085 156 I CA 0.898 62.176 61.300 -0.037 0.000 1.347 156 I CB -1.079 36.898 38.000 -0.038 0.000 1.044 156 I HN 0.090 nan 8.210 nan 0.000 0.408 157 I N 0.366 120.913 120.570 -0.039 0.000 2.208 157 I HA -0.356 3.814 4.170 0.001 0.000 0.245 157 I C 2.751 178.851 176.117 -0.028 0.000 1.097 157 I CA 1.497 62.776 61.300 -0.034 0.000 1.363 157 I CB -0.376 37.600 38.000 -0.041 0.000 1.051 157 I HN 0.386 nan 8.210 nan 0.000 0.413 158 Q N 1.120 120.903 119.800 -0.028 0.000 2.079 158 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 158 Q C 2.383 178.370 176.000 -0.022 0.000 0.974 158 Q CA 1.412 57.201 55.803 -0.022 0.000 0.840 158 Q CB 0.006 28.732 28.738 -0.021 0.000 0.898 158 Q HN 0.511 nan 8.270 nan 0.000 0.430 159 L N -0.065 121.142 121.223 -0.026 0.000 2.093 159 L HA -0.158 4.182 4.340 0.001 0.000 0.208 159 L C 2.397 179.253 176.870 -0.023 0.000 1.085 159 L CA 0.644 55.468 54.840 -0.027 0.000 0.755 159 L CB -0.332 41.706 42.059 -0.034 0.000 0.904 159 L HN 0.130 nan 8.230 nan 0.000 0.435 160 V N -0.455 119.446 119.914 -0.022 0.000 2.307 160 V HA -0.260 3.861 4.120 0.001 0.000 0.245 160 V C 2.142 178.227 176.094 -0.015 0.000 1.045 160 V CA 1.753 64.042 62.300 -0.019 0.000 1.024 160 V CB -0.493 31.319 31.823 -0.019 0.000 0.651 160 V HN 0.393 nan 8.190 nan 0.000 0.449 161 D N 0.687 121.078 120.400 -0.015 0.000 2.106 161 D HA -0.197 4.443 4.640 0.001 0.000 0.191 161 D C 2.206 178.500 176.300 -0.011 0.000 0.997 161 D CA 1.961 55.954 54.000 -0.012 0.000 0.834 161 D CB -0.361 40.432 40.800 -0.011 0.000 0.956 161 D HN 0.445 nan 8.370 nan 0.000 0.448 162 A N 0.467 123.280 122.820 -0.012 0.000 1.930 162 A HA 0.018 4.339 4.320 0.001 0.000 0.217 162 A C 2.377 179.955 177.584 -0.011 0.000 1.175 162 A CA 2.013 54.043 52.037 -0.011 0.000 0.627 162 A CB -0.956 18.036 19.000 -0.013 0.000 0.815 162 A HN 0.311 nan 8.150 nan 0.000 0.443 163 G N -1.035 107.758 108.800 -0.012 0.000 2.422 163 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 163 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 163 G C 1.418 176.314 174.900 -0.007 0.000 1.140 163 G CA 1.139 46.232 45.100 -0.011 0.000 0.775 163 G HN 0.328 nan 8.290 nan 0.000 0.545 164 M N 0.543 120.139 119.600 -0.008 0.000 2.374 164 M HA 0.071 4.551 4.480 0.001 0.000 0.264 164 M C 2.199 178.497 176.300 -0.003 0.000 1.067 164 M CA 0.821 56.118 55.300 -0.006 0.000 1.103 164 M CB -0.614 31.982 32.600 -0.007 0.000 1.402 164 M HN 0.224 nan 8.290 nan 0.000 0.444 165 K N -0.789 119.609 120.400 -0.003 0.000 2.288 165 K HA 0.000 4.321 4.320 0.001 0.000 0.201 165 K C 1.668 178.269 176.600 0.002 0.000 1.048 165 K CA 0.740 57.026 56.287 -0.001 0.000 0.956 165 K CB 0.373 32.871 32.500 -0.002 0.000 0.746 165 K HN 0.161 nan 8.250 nan 0.000 0.461 166 V N -0.815 119.101 119.914 0.002 0.000 3.548 166 V HA 0.134 4.254 4.120 0.001 0.000 0.279 166 V C 0.754 176.854 176.094 0.011 0.000 1.446 166 V CA 0.625 62.928 62.300 0.006 0.000 1.023 166 V CB 1.093 32.917 31.823 0.001 0.000 0.820 166 V HN 0.485 nan 8.190 nan 0.000 0.438 167 G N 1.284 110.089 108.800 0.008 0.000 2.137 167 G HA2 -0.286 3.675 3.960 0.001 0.000 0.237 167 G HA3 -0.286 3.675 3.960 0.001 0.000 0.237 167 G C -0.068 174.834 174.900 0.002 0.000 1.002 167 G CA 0.470 45.575 45.100 0.009 0.000 0.702 167 G HN 0.397 nan 8.290 nan 0.000 0.515 168 M N 1.625 121.224 119.600 -0.002 0.000 2.080 168 M HA 0.595 5.075 4.480 0.001 0.000 0.350 168 M C -2.255 174.040 176.300 -0.007 0.000 1.173 168 M CA -2.615 52.681 55.300 -0.006 0.000 1.052 168 M CB 1.164 33.758 32.600 -0.010 0.000 1.577 168 M HN -0.050 nan 8.290 nan 0.000 0.455 169 P HA 0.221 nan 4.420 nan 0.000 0.271 169 P C -1.076 176.222 177.300 -0.004 0.000 1.218 169 P CA -0.210 62.893 63.100 0.004 0.000 0.780 169 P CB 0.559 32.274 31.700 0.025 0.000 0.901 170 T N 2.862 117.412 114.554 -0.005 0.000 2.823 170 T HA 0.554 4.904 4.350 0.001 0.000 0.279 170 T C -0.197 174.497 174.700 -0.011 0.000 0.998 170 T CA -0.429 61.661 62.100 -0.016 0.000 0.994 170 T CB 0.652 69.507 68.868 -0.023 0.000 0.960 170 T HN 0.354 nan 8.240 nan 0.000 0.448 171 M N 3.400 122.987 119.600 -0.022 0.000 2.167 171 M HA 0.691 5.171 4.480 0.001 0.000 0.333 171 M C -0.770 175.505 176.300 -0.041 0.000 1.030 171 M CA -0.784 54.504 55.300 -0.020 0.000 0.963 171 M CB 0.673 33.261 32.600 -0.021 0.000 1.589 171 M HN 0.676 nan 8.290 nan 0.000 0.431 172 A N 5.270 128.066 122.820 -0.039 0.000 2.274 172 A HA 0.653 4.973 4.320 0.001 0.000 0.309 172 A C -0.902 176.644 177.584 -0.063 0.000 1.226 172 A CA -0.607 51.398 52.037 -0.054 0.000 0.853 172 A CB 0.607 19.579 19.000 -0.046 0.000 1.146 172 A HN 0.673 nan 8.150 nan 0.000 0.518 173 V N 2.738 122.601 119.914 -0.085 0.000 2.398 173 V HA 0.419 4.539 4.120 0.001 0.000 0.286 173 V C 0.698 176.735 176.094 -0.095 0.000 1.026 173 V CA -0.229 62.014 62.300 -0.095 0.000 0.868 173 V CB 1.602 33.366 31.823 -0.098 0.000 0.982 173 V HN 0.972 nan 8.190 nan 0.000 0.443 174 T N 1.484 116.015 114.554 -0.038 0.000 2.863 174 T HA 0.502 4.852 4.350 0.001 0.000 0.299 174 T C 0.435 175.246 174.700 0.185 0.000 0.973 174 T CA -0.234 61.912 62.100 0.077 0.000 0.994 174 T CB 0.343 69.345 68.868 0.223 0.000 0.961 174 T HN 0.878 nan 8.240 nan 0.000 0.552 175 G N 2.419 111.213 108.800 -0.010 0.000 2.377 175 G HA2 0.566 4.527 3.960 0.001 0.000 0.299 175 G HA3 0.566 4.527 3.960 0.001 0.000 0.299 175 G C -0.429 174.650 174.900 0.299 0.000 1.150 175 G CA -0.651 44.494 45.100 0.075 0.000 0.847 175 G HN 0.728 nan 8.290 nan 0.000 0.501 182 R N 4.633 125.006 120.500 -0.212 0.000 2.937 182 R HA 0.467 4.807 4.340 0.001 0.000 0.264 182 R C -0.538 175.769 176.300 0.012 0.000 1.334 182 R CA -0.568 55.422 56.100 -0.184 0.000 1.516 182 R CB 0.342 30.705 30.300 0.104 0.000 1.187 182 R HN 0.819 nan 8.270 nan 0.000 0.609 183 D N -0.634 119.734 120.400 -0.054 0.000 2.494 183 D HA -0.027 4.614 4.640 0.001 0.000 0.259 183 D C 0.650 177.054 176.300 0.174 0.000 1.109 183 D CA -0.755 53.291 54.000 0.076 0.000 1.040 183 D CB 0.776 41.593 40.800 0.029 0.000 1.175 183 D HN 0.032 nan 8.370 nan 0.000 0.584 184 Q N 0.257 120.152 119.800 0.158 0.000 2.050 184 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 184 Q C 2.021 178.091 176.000 0.116 0.000 0.980 184 Q CA 1.687 57.589 55.803 0.165 0.000 0.840 184 Q CB -0.110 28.685 28.738 0.096 0.000 0.898 184 Q HN 0.698 nan 8.270 nan 0.000 0.424 185 R N -0.966 119.578 120.500 0.072 0.000 2.120 185 R HA -0.184 4.156 4.340 0.001 0.000 0.234 185 R C 2.213 178.532 176.300 0.032 0.000 1.123 185 R CA 1.505 57.630 56.100 0.042 0.000 0.975 185 R CB -1.096 29.223 30.300 0.032 0.000 0.866 185 R HN 0.297 nan 8.270 nan 0.000 0.446 186 Y N 1.276 121.517 120.300 -0.099 0.000 2.109 186 Y HA -0.132 4.419 4.550 0.001 0.000 0.285 186 Y C 1.766 177.581 175.900 -0.141 0.000 1.131 186 Y CA 1.451 59.436 58.100 -0.191 0.000 1.121 186 Y CB -0.394 37.836 38.460 -0.384 0.000 0.987 186 Y HN -0.089 nan 8.280 nan 0.000 0.495 187 F N -0.020 119.923 119.950 -0.011 0.000 2.269 187 F HA -0.154 4.374 4.527 0.001 0.000 0.301 187 F C 2.668 178.378 175.800 -0.150 0.000 1.082 187 F CA 1.453 59.391 58.000 -0.103 0.000 1.360 187 F CB -1.080 37.982 39.000 0.103 0.000 1.041 187 F HN 0.005 nan 8.300 nan 0.000 0.512 188 S N 0.308 116.039 115.700 0.051 0.000 2.359 188 S HA -0.191 4.279 4.470 0.001 0.000 0.224 188 S C 2.078 176.632 174.600 -0.077 0.000 1.035 188 S CA 1.201 59.388 58.200 -0.022 0.000 1.018 188 S CB -0.648 62.540 63.200 -0.020 0.000 0.876 188 S HN 0.284 nan 8.310 nan 0.000 0.448 189 L N 1.836 122.981 121.223 -0.131 0.000 1.989 189 L HA -0.093 4.248 4.340 0.001 0.000 0.211 189 L C 2.356 179.118 176.870 -0.180 0.000 1.071 189 L CA 2.158 56.905 54.840 -0.155 0.000 0.749 189 L CB -1.129 40.815 42.059 -0.193 0.000 0.890 189 L HN 0.253 nan 8.230 nan 0.000 0.431 190 A N -1.284 121.360 122.820 -0.294 0.000 1.877 190 A HA -0.222 4.098 4.320 0.001 0.000 0.216 190 A C 2.352 179.884 177.584 -0.087 0.000 1.186 190 A CA 2.585 54.493 52.037 -0.214 0.000 0.620 190 A CB -1.403 17.433 19.000 -0.273 0.000 0.822 190 A HN 0.631 nan 8.150 nan 0.000 0.443 191 T N -2.295 112.228 114.554 -0.051 0.000 2.821 191 T HA -0.135 4.216 4.350 0.001 0.000 0.267 191 T C 1.962 176.629 174.700 -0.054 0.000 1.046 191 T CA 1.486 63.561 62.100 -0.041 0.000 1.139 191 T CB -0.236 68.608 68.868 -0.040 0.000 0.871 191 T HN 0.369 nan 8.240 nan 0.000 0.454 192 R N 1.412 121.876 120.500 -0.060 0.000 2.073 192 R HA 0.225 4.566 4.340 0.001 0.000 0.229 192 R C 2.346 178.617 176.300 -0.048 0.000 1.120 192 R CA 1.170 57.237 56.100 -0.055 0.000 0.967 192 R CB -1.047 29.220 30.300 -0.054 0.000 0.862 192 R HN 0.544 nan 8.270 nan 0.000 0.436 193 I N 0.516 121.056 120.570 -0.051 0.000 2.127 193 I HA -0.305 3.865 4.170 0.001 0.000 0.241 193 I C 2.313 178.408 176.117 -0.037 0.000 1.075 193 I CA 1.598 62.873 61.300 -0.041 0.000 1.334 193 I CB -0.615 37.361 38.000 -0.041 0.000 1.040 193 I HN 0.331 nan 8.210 nan 0.000 0.405 194 A N 0.756 123.552 122.820 -0.041 0.000 1.908 194 A HA -0.212 4.108 4.320 0.001 0.000 0.218 194 A C 2.533 180.095 177.584 -0.035 0.000 1.181 194 A CA 2.118 54.132 52.037 -0.038 0.000 0.627 194 A CB -0.870 18.106 19.000 -0.040 0.000 0.818 194 A HN 0.477 nan 8.150 nan 0.000 0.445 195 A N -0.639 122.158 122.820 -0.038 0.000 1.930 195 A HA -0.122 4.199 4.320 0.001 0.000 0.217 195 A C 1.953 179.517 177.584 -0.032 0.000 1.175 195 A CA 1.990 54.005 52.037 -0.037 0.000 0.627 195 A CB -0.465 18.509 19.000 -0.044 0.000 0.815 195 A HN 0.563 nan 8.150 nan 0.000 0.443 196 E N -0.751 119.430 120.200 -0.032 0.000 2.110 196 E HA -0.145 4.205 4.350 0.001 0.000 0.193 196 E C 1.911 178.497 176.600 -0.024 0.000 0.988 196 E CA 1.361 57.745 56.400 -0.027 0.000 0.804 196 E CB -0.165 29.519 29.700 -0.027 0.000 0.745 196 E HN 0.441 nan 8.360 nan 0.000 0.458 197 M N -1.630 117.955 119.600 -0.025 0.000 2.394 197 M HA 0.135 4.615 4.480 0.001 0.000 0.264 197 M C 1.504 177.790 176.300 -0.023 0.000 1.073 197 M CA 1.464 56.750 55.300 -0.024 0.000 1.111 197 M CB 0.149 32.733 32.600 -0.028 0.000 1.401 197 M HN 0.375 nan 8.290 nan 0.000 0.448 198 G N -0.913 107.874 108.800 -0.023 0.000 2.425 198 G HA2 -0.009 3.951 3.960 0.001 0.000 0.177 198 G HA3 -0.009 3.951 3.960 0.001 0.000 0.177 198 G C 0.282 175.170 174.900 -0.020 0.000 0.999 198 G CA -0.122 44.966 45.100 -0.020 0.000 0.723 198 G HN 0.699 nan 8.290 nan 0.000 0.491 199 A N 0.179 122.986 122.820 -0.023 0.000 2.540 199 A HA 0.535 4.856 4.320 0.001 0.000 0.239 199 A C 1.207 178.782 177.584 -0.015 0.000 1.061 199 A CA 1.285 53.310 52.037 -0.020 0.000 0.758 199 A CB 0.364 19.349 19.000 -0.025 0.000 0.991 199 A HN 0.375 nan 8.150 nan 0.000 0.502 200 Q N 0.760 120.558 119.800 -0.003 0.000 2.376 200 Q HA 0.308 4.648 4.340 0.001 0.000 0.206 200 Q C -0.261 175.749 176.000 0.017 0.000 0.921 200 Q CA 0.967 56.773 55.803 0.005 0.000 0.911 200 Q CB 0.219 28.970 28.738 0.021 0.000 1.032 200 Q HN 0.776 nan 8.270 nan 0.000 0.510 201 I N 0.484 121.073 120.570 0.033 0.000 2.582 201 I HA 0.348 4.518 4.170 0.001 0.000 0.292 201 I C -1.015 175.115 176.117 0.022 0.000 1.066 201 I CA -0.990 60.347 61.300 0.062 0.000 1.053 201 I CB 2.166 40.257 38.000 0.151 0.000 1.241 201 I HN -0.115 nan 8.210 nan 0.000 0.421 202 I N 4.973 125.549 120.570 0.010 0.000 2.465 202 I HA 0.387 4.557 4.170 0.001 0.000 0.291 202 I C -0.327 175.778 176.117 -0.019 0.000 1.014 202 I CA -0.652 60.637 61.300 -0.018 0.000 1.093 202 I CB 1.838 39.815 38.000 -0.038 0.000 1.267 202 I HN 0.596 nan 8.210 nan 0.000 0.431 203 K N 4.475 124.847 120.400 -0.048 0.000 2.323 203 K HA 0.653 4.974 4.320 0.001 0.000 0.259 203 K C -0.888 175.620 176.600 -0.154 0.000 0.947 203 K CA -0.128 56.110 56.287 -0.082 0.000 0.819 203 K CB 2.131 34.578 32.500 -0.088 0.000 1.109 203 K HN 0.758 nan 8.250 nan 0.000 0.429 204 T N 1.984 116.420 114.554 -0.197 0.000 2.669 204 T HA 0.447 4.798 4.350 0.001 0.000 0.283 204 T C -1.568 172.859 174.700 -0.454 0.000 1.019 204 T CA -0.491 61.420 62.100 -0.316 0.000 1.039 204 T CB 0.426 69.157 68.868 -0.229 0.000 1.374 204 T HN 0.413 nan 8.240 nan 0.000 0.523 205 Y N 0.410 120.448 120.300 -0.436 0.000 2.419 205 Y HA 0.568 5.118 4.550 0.001 0.000 0.328 205 Y C -0.245 175.562 175.900 -0.155 0.000 1.162 205 Y CA -0.700 57.233 58.100 -0.279 0.000 1.174 205 Y CB 0.876 39.157 38.460 -0.297 0.000 1.228 205 Y HN 0.616 nan 8.280 nan 0.000 0.473 206 Y N 1.411 121.704 120.300 -0.012 0.000 2.336 206 Y HA 0.519 5.070 4.550 0.001 0.000 0.331 206 Y C -0.844 175.058 175.900 0.004 0.000 1.211 206 Y CA -0.602 57.371 58.100 -0.213 0.000 1.346 206 Y CB 0.610 38.842 38.460 -0.379 0.000 1.271 206 Y HN 0.346 nan 8.280 nan 0.000 0.538 207 V N 6.137 125.530 119.914 -0.868 0.000 2.735 207 V HA 0.178 4.298 4.120 0.001 0.000 0.310 207 V C 0.619 176.284 176.094 -0.715 0.000 1.061 207 V CA -0.822 61.209 62.300 -0.448 0.000 0.913 207 V CB 1.919 33.752 31.823 0.017 0.000 1.005 207 V HN 0.877 nan 8.190 nan 0.000 0.428 208 E N 2.508 122.548 120.200 -0.267 0.000 2.070 208 E HA -0.177 4.173 4.350 0.001 0.000 0.197 208 E C 0.441 177.004 176.600 -0.060 0.000 1.004 208 E CA 1.442 57.782 56.400 -0.100 0.000 0.805 208 E CB 0.023 29.723 29.700 0.001 0.000 0.744 208 E HN 0.759 nan 8.360 nan 0.000 0.451 209 K N -2.473 117.905 120.400 -0.037 0.000 2.501 209 K HA 0.558 4.879 4.320 0.001 0.000 0.252 209 K C 0.426 177.048 176.600 0.037 0.000 0.934 209 K CA -0.236 56.061 56.287 0.018 0.000 0.797 209 K CB 2.339 34.859 32.500 0.034 0.000 1.270 209 K HN 0.030 nan 8.250 nan 0.000 0.431 210 G N 1.747 110.585 108.800 0.065 0.000 2.201 210 G HA2 -0.311 3.649 3.960 0.001 0.000 0.212 210 G HA3 -0.311 3.649 3.960 0.001 0.000 0.212 210 G C 0.393 175.343 174.900 0.084 0.000 0.994 210 G CA 0.100 45.240 45.100 0.066 0.000 0.644 210 G HN 0.627 nan 8.290 nan 0.000 0.508 211 F N 1.787 121.705 119.950 -0.053 0.000 2.147 211 F HA -0.058 4.469 4.527 0.001 0.000 0.301 211 F C 2.386 178.192 175.800 0.009 0.000 1.084 211 F CA 2.716 60.691 58.000 -0.043 0.000 1.268 211 F CB -0.048 38.905 39.000 -0.078 0.000 1.009 211 F HN 0.416 nan 8.300 nan 0.000 0.486 212 E N -0.374 119.882 120.200 0.094 0.000 2.171 212 E HA -0.264 4.086 4.350 0.001 0.000 0.197 212 E C 2.212 178.753 176.600 -0.098 0.000 0.997 212 E CA 1.420 57.821 56.400 0.002 0.000 0.810 212 E CB -0.159 29.575 29.700 0.057 0.000 0.738 212 E HN 0.487 nan 8.360 nan 0.000 0.467 213 R N 0.176 120.628 120.500 -0.080 0.000 2.115 213 R HA -0.017 4.323 4.340 0.001 0.000 0.226 213 R C 2.334 178.554 176.300 -0.133 0.000 1.100 213 R CA 0.747 56.800 56.100 -0.079 0.000 0.980 213 R CB -0.127 30.152 30.300 -0.035 0.000 0.875 213 R HN 0.179 nan 8.270 nan 0.000 0.445 214 I N 0.073 120.513 120.570 -0.217 0.000 2.179 214 I HA -0.270 3.901 4.170 0.001 0.000 0.242 214 I C 2.112 178.041 176.117 -0.314 0.000 1.088 214 I CA 1.223 62.361 61.300 -0.270 0.000 1.357 214 I CB -0.324 37.443 38.000 -0.389 0.000 1.051 214 I HN -0.031 nan 8.210 nan 0.000 0.409 215 V N 1.175 120.828 119.914 -0.434 0.000 2.295 215 V HA -0.305 3.815 4.120 0.001 0.000 0.246 215 V C 2.754 178.742 176.094 -0.176 0.000 1.049 215 V CA 2.092 64.210 62.300 -0.302 0.000 1.024 215 V CB -1.085 30.572 31.823 -0.277 0.000 0.648 215 V HN 0.506 nan 8.190 nan 0.000 0.447 216 A N 0.465 123.198 122.820 -0.145 0.000 1.940 216 A HA -0.102 4.219 4.320 0.001 0.000 0.219 216 A C 2.294 179.826 177.584 -0.086 0.000 1.176 216 A CA 1.914 53.893 52.037 -0.096 0.000 0.631 216 A CB -1.046 17.911 19.000 -0.072 0.000 0.814 216 A HN 0.575 nan 8.150 nan 0.000 0.446 217 G N -2.003 106.741 108.800 -0.093 0.000 2.813 217 G HA2 0.126 4.087 3.960 0.001 0.000 0.209 217 G HA3 0.126 4.087 3.960 0.001 0.000 0.209 217 G C 0.517 175.371 174.900 -0.077 0.000 1.150 217 G CA 0.780 45.835 45.100 -0.075 0.000 0.785 217 G HN 0.539 nan 8.290 nan 0.000 0.535 218 C N 1.701 120.944 119.300 -0.095 0.000 2.273 218 C HA 0.596 5.057 4.460 0.001 0.000 0.328 218 C C -1.153 173.787 174.990 -0.084 0.000 1.275 218 C CA -2.112 56.853 59.018 -0.089 0.000 1.704 218 C CB 1.495 29.171 27.740 -0.106 0.000 2.326 218 C HN 0.183 nan 8.230 nan 0.000 0.517 219 P HA 0.022 nan 4.420 nan 0.000 0.237 219 P C 0.140 177.396 177.300 -0.073 0.000 1.178 219 P CA 0.920 63.981 63.100 -0.064 0.000 0.766 219 P CB -0.249 31.421 31.700 -0.050 0.000 0.876 220 V N -6.202 113.663 119.914 -0.082 0.000 3.126 220 V HA 0.711 4.831 4.120 0.001 0.000 0.314 220 V C -3.025 172.994 176.094 -0.125 0.000 1.138 220 V CA -3.425 58.818 62.300 -0.096 0.000 1.034 220 V CB 1.097 32.878 31.823 -0.070 0.000 1.075 220 V HN -0.378 nan 8.190 nan 0.000 0.442 221 P HA 0.298 nan 4.420 nan 0.000 0.262 221 P C -0.633 176.609 177.300 -0.096 0.000 1.182 221 P CA 0.554 63.514 63.100 -0.234 0.000 0.761 221 P CB 0.148 31.529 31.700 -0.532 0.000 0.795 222 I N 2.979 123.511 120.570 -0.063 0.000 2.460 222 I HA 0.380 4.550 4.170 0.001 0.000 0.298 222 I C -0.204 175.956 176.117 0.070 0.000 0.989 222 I CA -0.915 60.383 61.300 -0.004 0.000 1.173 222 I CB 1.956 39.931 38.000 -0.041 0.000 1.338 222 I HN -0.009 nan 8.210 nan 0.000 0.456 223 V N 6.331 126.289 119.914 0.073 0.000 2.656 223 V HA 0.456 4.576 4.120 0.001 0.000 0.307 223 V C -0.265 175.846 176.094 0.028 0.000 1.051 223 V CA -0.670 61.674 62.300 0.074 0.000 0.893 223 V CB 2.375 34.244 31.823 0.076 0.000 0.999 223 V HN 0.551 nan 8.190 nan 0.000 0.426 224 I N 2.079 122.661 120.570 0.019 0.000 2.437 224 I HA 0.908 5.079 4.170 0.001 0.000 0.298 224 I C 0.364 176.431 176.117 -0.083 0.000 0.984 224 I CA -0.413 60.869 61.300 -0.029 0.000 1.214 224 I CB 1.641 39.631 38.000 -0.017 0.000 1.365 224 I HN 0.630 nan 8.210 nan 0.000 0.469 225 A N 4.319 127.030 122.820 -0.182 0.000 2.407 225 A HA 0.504 4.824 4.320 0.001 0.000 0.248 225 A C 1.339 178.923 177.584 -0.000 0.000 1.082 225 A CA 0.173 52.123 52.037 -0.145 0.000 0.785 225 A CB 0.503 19.278 19.000 -0.375 0.000 1.020 225 A HN 1.080 nan 8.150 nan 0.000 0.489 226 G N 1.044 109.868 108.800 0.040 0.000 2.440 226 G HA2 0.364 4.324 3.960 0.001 0.000 0.218 226 G HA3 0.364 4.324 3.960 0.001 0.000 0.218 226 G C 1.212 176.174 174.900 0.103 0.000 1.154 226 G CA 1.023 46.151 45.100 0.047 0.000 0.767 226 G HN 2.401 nan 8.290 nan 0.000 0.552 227 G N -0.305 108.612 108.800 0.194 0.000 2.782 227 G HA2 -0.123 3.837 3.960 0.001 0.000 0.228 227 G HA3 -0.123 3.837 3.960 0.001 0.000 0.228 227 G C 0.098 175.070 174.900 0.121 0.000 1.372 227 G CA 0.053 45.291 45.100 0.231 0.000 0.862 227 G HN 1.092 nan 8.290 nan 0.000 0.547 228 K N -0.125 120.331 120.400 0.094 0.000 2.336 228 K HA 0.469 4.789 4.320 0.001 0.000 0.262 228 K C 0.515 177.121 176.600 0.009 0.000 0.992 228 K CA 0.129 56.445 56.287 0.049 0.000 0.927 228 K CB 0.492 33.017 32.500 0.041 0.000 0.956 228 K HN 0.573 nan 8.250 nan 0.000 0.495 229 K N 1.962 122.352 120.400 -0.017 0.000 2.511 229 K HA 0.041 4.361 4.320 0.001 0.000 0.280 229 K C -0.938 175.646 176.600 -0.026 0.000 1.008 229 K CA 0.503 56.766 56.287 -0.040 0.000 1.050 229 K CB -0.016 32.460 32.500 -0.041 0.000 0.889 229 K HN 0.594 nan 8.250 nan 0.000 0.484 230 L N 5.787 126.987 121.223 -0.037 0.000 2.309 230 L HA 0.547 4.887 4.340 0.001 0.000 0.261 230 L C -2.120 174.723 176.870 -0.046 0.000 1.021 230 L CA -2.871 51.947 54.840 -0.036 0.000 0.823 230 L CB 1.956 43.992 42.059 -0.039 0.000 1.366 230 L HN 0.562 nan 8.230 nan 0.000 0.423 231 P HA 0.018 nan 4.420 nan 0.000 0.264 231 P C -0.102 177.140 177.300 -0.096 0.000 1.183 231 P CA 0.097 63.166 63.100 -0.053 0.000 0.763 231 P CB 0.640 32.301 31.700 -0.064 0.000 0.807 232 E N 2.204 122.345 120.200 -0.098 0.000 2.136 232 E HA -0.255 4.095 4.350 0.001 0.000 0.202 232 E C 1.923 178.397 176.600 -0.210 0.000 1.019 232 E CA 1.483 57.763 56.400 -0.201 0.000 0.819 232 E CB -0.306 29.139 29.700 -0.426 0.000 0.739 232 E HN 0.363 nan 8.360 nan 0.000 0.458 233 R N 0.434 120.749 120.500 -0.308 0.000 2.096 233 R HA -0.153 4.187 4.340 0.001 0.000 0.235 233 R C 1.939 178.074 176.300 -0.275 0.000 1.127 233 R CA 1.529 57.325 56.100 -0.506 0.000 0.968 233 R CB -0.038 29.701 30.300 -0.933 0.000 0.861 233 R HN 0.313 nan 8.270 nan 0.000 0.440 234 E N -0.426 119.653 120.200 -0.202 0.000 2.107 234 E HA -0.112 4.239 4.350 0.001 0.000 0.191 234 E C 1.941 178.475 176.600 -0.109 0.000 0.982 234 E CA 0.861 57.180 56.400 -0.136 0.000 0.809 234 E CB -0.043 29.598 29.700 -0.098 0.000 0.756 234 E HN 0.351 nan 8.360 nan 0.000 0.459 235 A N 1.463 124.218 122.820 -0.108 0.000 1.908 235 A HA -0.185 4.135 4.320 0.001 0.000 0.218 235 A C 2.199 179.728 177.584 -0.092 0.000 1.181 235 A CA 1.171 53.153 52.037 -0.093 0.000 0.627 235 A CB -0.695 18.248 19.000 -0.094 0.000 0.818 235 A HN 0.137 nan 8.150 nan 0.000 0.445 236 L N -0.935 120.234 121.223 -0.090 0.000 2.093 236 L HA -0.149 4.191 4.340 0.001 0.000 0.208 236 L C 2.669 179.524 176.870 -0.025 0.000 1.085 236 L CA 1.153 55.966 54.840 -0.046 0.000 0.755 236 L CB -0.549 41.497 42.059 -0.021 0.000 0.904 236 L HN 0.351 nan 8.230 nan 0.000 0.435 237 E N 0.089 120.249 120.200 -0.068 0.000 2.077 237 E HA -0.264 4.086 4.350 0.001 0.000 0.193 237 E C 2.139 178.700 176.600 -0.065 0.000 0.989 237 E CA 1.355 57.723 56.400 -0.052 0.000 0.800 237 E CB -0.151 29.493 29.700 -0.094 0.000 0.746 237 E HN 0.441 nan 8.360 nan 0.000 0.452 238 M N -0.044 119.466 119.600 -0.150 0.000 2.080 238 M HA -0.217 4.263 4.480 0.001 0.000 0.260 238 M C 2.420 178.478 176.300 -0.403 0.000 1.068 238 M CA 1.544 56.640 55.300 -0.340 0.000 1.109 238 M CB -0.186 32.276 32.600 -0.230 0.000 1.342 238 M HN 0.183 nan 8.290 nan 0.000 0.405 239 C N -0.587 118.589 119.300 -0.206 0.000 2.413 239 C HA -0.224 4.236 4.460 0.001 0.000 0.276 239 C C 2.275 177.181 174.990 -0.140 0.000 1.236 239 C CA 1.024 59.940 59.018 -0.171 0.000 1.735 239 C CB -1.644 26.048 27.740 -0.081 0.000 2.031 239 C HN 0.887 nan 8.230 nan 0.000 0.474 240 W N 1.216 122.397 121.300 -0.198 0.000 2.338 240 W HA -0.193 4.468 4.660 0.001 0.000 0.304 240 W C 2.546 178.963 176.519 -0.170 0.000 1.212 240 W CA 1.621 58.879 57.345 -0.145 0.000 1.264 240 W CB -0.306 29.093 29.460 -0.102 0.000 1.142 240 W HN 0.306 nan 8.180 nan 0.000 0.512 241 Q N 0.256 120.106 119.800 0.083 0.000 2.061 241 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 241 Q C 2.387 178.200 176.000 -0.312 0.000 0.984 241 Q CA 2.089 57.847 55.803 -0.074 0.000 0.846 241 Q CB -1.494 27.132 28.738 -0.187 0.000 0.902 241 Q HN 0.447 nan 8.270 nan 0.000 0.421 242 A N 1.294 123.791 122.820 -0.539 0.000 1.865 242 A HA -0.181 4.139 4.320 0.001 0.000 0.217 242 A C 2.121 179.608 177.584 -0.161 0.000 1.191 242 A CA 1.428 53.198 52.037 -0.445 0.000 0.623 242 A CB -0.614 18.078 19.000 -0.514 0.000 0.826 242 A HN 0.269 nan 8.150 nan 0.000 0.444 243 I N 0.420 120.839 120.570 -0.251 0.000 2.127 243 I HA -0.237 3.934 4.170 0.001 0.000 0.241 243 I C 2.214 178.149 176.117 -0.303 0.000 1.075 243 I CA 2.267 63.421 61.300 -0.243 0.000 1.334 243 I CB -1.571 36.250 38.000 -0.300 0.000 1.040 243 I HN 0.445 nan 8.210 nan 0.000 0.405 244 D N 0.660 120.733 120.400 -0.545 0.000 2.182 244 D HA -0.229 4.411 4.640 0.001 0.000 0.201 244 D C 1.931 178.091 176.300 -0.234 0.000 0.986 244 D CA 1.297 54.949 54.000 -0.581 0.000 0.847 244 D CB 0.036 40.145 40.800 -1.151 0.000 0.942 244 D HN 0.424 nan 8.370 nan 0.000 0.467 245 Q N -1.507 118.246 119.800 -0.079 0.000 2.320 245 Q HA 0.307 4.647 4.340 0.001 0.000 0.201 245 Q C 0.930 177.000 176.000 0.116 0.000 0.910 245 Q CA 0.421 56.282 55.803 0.096 0.000 0.946 245 Q CB 0.999 29.923 28.738 0.309 0.000 1.062 245 Q HN 0.365 nan 8.270 nan 0.000 0.503 246 G N 0.107 108.936 108.800 0.049 0.000 2.175 246 G HA2 -0.171 3.789 3.960 0.001 0.000 0.182 246 G HA3 -0.171 3.789 3.960 0.001 0.000 0.182 246 G C 0.198 175.117 174.900 0.031 0.000 1.003 246 G CA -0.301 44.804 45.100 0.008 0.000 0.666 246 G HN 0.453 nan 8.290 nan 0.000 0.506 247 A N 0.361 123.260 122.820 0.131 0.000 2.425 247 A HA 0.656 4.977 4.320 0.001 0.000 0.242 247 A C 1.387 178.983 177.584 0.021 0.000 1.077 247 A CA 1.136 53.252 52.037 0.132 0.000 0.781 247 A CB 0.436 19.561 19.000 0.208 0.000 1.020 247 A HN 0.981 nan 8.150 nan 0.000 0.494 248 S N 0.238 115.953 115.700 0.025 0.000 2.577 248 S HA 0.482 4.953 4.470 0.001 0.000 0.219 248 S C 0.675 175.350 174.600 0.125 0.000 0.962 248 S CA 0.443 58.657 58.200 0.024 0.000 0.921 248 S CB -0.379 62.769 63.200 -0.086 0.000 0.789 248 S HN 1.777 nan 8.310 nan 0.000 0.497 249 G N 0.693 109.529 108.800 0.060 0.000 2.356 249 G HA2 0.319 4.280 3.960 0.001 0.000 0.300 249 G HA3 0.319 4.280 3.960 0.001 0.000 0.300 249 G C -1.404 173.494 174.900 -0.004 0.000 1.331 249 G CA -0.294 44.811 45.100 0.008 0.000 0.905 249 G HN 0.684 nan 8.290 nan 0.000 0.587 250 V N -2.527 117.367 119.914 -0.033 0.000 2.864 250 V HA 0.898 5.018 4.120 0.001 0.000 0.314 250 V C -1.122 174.964 176.094 -0.014 0.000 1.073 250 V CA -0.693 61.590 62.300 -0.029 0.000 0.956 250 V CB 2.303 34.099 31.823 -0.046 0.000 1.023 250 V HN 0.772 nan 8.190 nan 0.000 0.435 251 D N 3.765 124.159 120.400 -0.010 0.000 2.517 251 D HA 0.370 5.010 4.640 0.001 0.000 0.301 251 D C -0.018 176.306 176.300 0.041 0.000 1.202 251 D CA -0.333 53.673 54.000 0.010 0.000 0.910 251 D CB 0.360 41.150 40.800 -0.016 0.000 1.021 251 D HN 0.580 nan 8.370 nan 0.000 0.499 252 M N 0.829 120.462 119.600 0.056 0.000 2.238 252 M HA 0.336 4.816 4.480 0.001 0.000 0.347 252 M C 1.164 177.544 176.300 0.133 0.000 1.173 252 M CA 0.117 55.453 55.300 0.060 0.000 1.147 252 M CB 1.521 34.141 32.600 0.032 0.000 1.547 252 M HN 0.371 nan 8.290 nan 0.000 0.455 253 G N 2.610 111.466 108.800 0.092 0.000 2.443 253 G HA2 0.129 4.089 3.960 0.001 0.000 0.188 253 G HA3 0.129 4.089 3.960 0.001 0.000 0.188 253 G C 1.256 175.648 174.900 -0.848 0.000 1.654 253 G CA -0.229 44.940 45.100 0.115 0.000 0.685 253 G HN 0.642 nan 8.290 nan 0.000 0.694 254 R N 0.902 120.917 120.500 -0.807 0.000 2.091 254 R HA -0.012 4.329 4.340 0.001 0.000 0.238 254 R C 1.890 177.835 176.300 -0.590 0.000 1.136 254 R CA 1.327 56.832 56.100 -0.993 0.000 0.959 254 R CB -0.313 29.763 30.300 -0.373 0.000 0.856 254 R HN 0.218 nan 8.270 nan 0.000 0.437 255 N N 0.473 118.985 118.700 -0.313 0.000 2.609 255 N HA -0.053 4.688 4.740 0.001 0.000 0.190 255 N C 1.374 176.786 175.510 -0.162 0.000 1.157 255 N CA 0.921 53.862 53.050 -0.183 0.000 0.918 255 N CB 0.237 38.658 38.487 -0.110 0.000 0.978 255 N HN 0.352 nan 8.380 nan 0.000 0.448 256 I N -0.722 119.710 120.570 -0.230 0.000 3.393 256 I HA -0.042 4.128 4.170 0.001 0.000 0.250 256 I C 1.502 177.584 176.117 -0.059 0.000 1.122 256 I CA 0.169 61.413 61.300 -0.094 0.000 1.484 256 I CB -0.274 37.723 38.000 -0.005 0.000 1.468 256 I HN -0.091 nan 8.210 nan 0.000 0.461 257 F N 1.099 121.058 119.950 0.014 0.000 2.604 257 F HA 0.086 4.613 4.527 0.001 0.000 0.298 257 F C 1.839 177.621 175.800 -0.030 0.000 1.131 257 F CA 0.546 58.535 58.000 -0.020 0.000 1.457 257 F CB -1.053 37.928 39.000 -0.032 0.000 1.095 257 F HN 0.047 nan 8.300 nan 0.000 0.574 258 Q N 0.431 120.199 119.800 -0.053 0.000 2.220 258 Q HA 0.167 4.507 4.340 0.001 0.000 0.205 258 Q C 0.579 176.576 176.000 -0.006 0.000 0.865 258 Q CA -0.218 55.593 55.803 0.014 0.000 0.960 258 Q CB 0.360 29.067 28.738 -0.052 0.000 1.097 258 Q HN 0.387 nan 8.270 nan 0.000 0.493 259 S N -0.013 115.686 115.700 -0.001 0.000 2.632 259 S HA 0.056 4.526 4.470 0.001 0.000 0.271 259 S C 0.529 175.137 174.600 0.013 0.000 1.260 259 S CA -0.611 57.610 58.200 0.034 0.000 1.010 259 S CB 0.857 64.102 63.200 0.076 0.000 0.965 259 S HN 0.123 nan 8.310 nan 0.000 0.534 260 D N 0.771 121.165 120.400 -0.009 0.000 2.347 260 D HA 0.035 4.676 4.640 0.001 0.000 0.215 260 D C 0.001 175.994 176.300 -0.511 0.000 0.976 260 D CA 0.976 54.832 54.000 -0.239 0.000 0.884 260 D CB -0.051 40.576 40.800 -0.287 0.000 0.915 260 D HN 0.573 nan 8.370 nan 0.000 0.526 261 H N -0.902 118.223 119.070 0.093 0.000 2.439 261 H HA 0.179 4.736 4.556 0.001 0.000 0.228 261 H C -1.817 173.569 175.328 0.097 0.000 1.423 261 H CA -1.282 54.801 56.048 0.058 0.000 1.386 261 H CB 1.550 31.298 29.762 -0.022 0.000 1.641 261 H HN -0.047 nan 8.280 nan 0.000 0.508 262 P HA -0.202 nan 4.420 nan 0.000 0.214 262 P C 1.888 179.219 177.300 0.052 0.000 1.169 262 P CA 0.900 64.047 63.100 0.078 0.000 0.908 262 P CB 0.436 32.160 31.700 0.040 0.000 0.791 263 V N 0.066 119.970 119.914 -0.018 0.000 2.287 263 V HA -0.302 3.819 4.120 0.001 0.000 0.248 263 V C 2.512 178.546 176.094 -0.101 0.000 1.053 263 V CA 2.356 64.557 62.300 -0.165 0.000 1.027 263 V CB -1.858 29.801 31.823 -0.274 0.000 0.646 263 V HN 0.125 nan 8.190 nan 0.000 0.447 264 A N -0.389 122.434 122.820 0.005 0.000 1.883 264 A HA -0.304 4.017 4.320 0.001 0.000 0.217 264 A C 2.191 179.899 177.584 0.206 0.000 1.186 264 A CA 2.554 54.625 52.037 0.057 0.000 0.624 264 A CB -0.608 18.366 19.000 -0.043 0.000 0.822 264 A HN 0.484 nan 8.150 nan 0.000 0.444 265 M N -0.303 119.469 119.600 0.288 0.000 2.108 265 M HA -0.141 4.340 4.480 0.001 0.000 0.261 265 M C 2.084 178.440 176.300 0.092 0.000 1.066 265 M CA 1.937 57.346 55.300 0.182 0.000 1.107 265 M CB -0.613 32.049 32.600 0.103 0.000 1.356 265 M HN 0.448 nan 8.290 nan 0.000 0.406 266 M N -0.607 119.037 119.600 0.074 0.000 2.117 266 M HA -0.246 4.234 4.480 0.001 0.000 0.262 266 M C 2.050 178.402 176.300 0.087 0.000 1.065 266 M CA 1.794 57.138 55.300 0.073 0.000 1.114 266 M CB -0.615 32.031 32.600 0.076 0.000 1.361 266 M HN 0.227 nan 8.290 nan 0.000 0.408 267 K N 0.408 120.849 120.400 0.068 0.000 2.097 267 K HA -0.107 4.214 4.320 0.001 0.000 0.206 267 K C 2.123 178.790 176.600 0.113 0.000 1.049 267 K CA 1.413 57.754 56.287 0.089 0.000 0.933 267 K CB -0.287 32.244 32.500 0.051 0.000 0.717 267 K HN 0.303 nan 8.250 nan 0.000 0.442 268 A N 1.133 124.020 122.820 0.111 0.000 1.858 268 A HA -0.130 4.191 4.320 0.001 0.000 0.216 268 A C 2.395 180.037 177.584 0.096 0.000 1.190 268 A CA 1.491 53.596 52.037 0.113 0.000 0.617 268 A CB -0.788 18.281 19.000 0.115 0.000 0.827 268 A HN 0.063 nan 8.150 nan 0.000 0.443 269 V N 0.477 120.434 119.914 0.072 0.000 2.392 269 V HA -0.317 3.804 4.120 0.001 0.000 0.249 269 V C 2.718 178.847 176.094 0.058 0.000 1.059 269 V CA 2.152 64.481 62.300 0.048 0.000 1.051 269 V CB -0.901 30.941 31.823 0.032 0.000 0.658 269 V HN 0.574 nan 8.190 nan 0.000 0.455 270 Q N -0.168 119.696 119.800 0.107 0.000 2.050 270 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 270 Q C 2.533 178.623 176.000 0.151 0.000 0.980 270 Q CA 1.860 57.759 55.803 0.159 0.000 0.840 270 Q CB -0.543 28.323 28.738 0.213 0.000 0.898 270 Q HN 0.659 nan 8.270 nan 0.000 0.424 271 A N 0.685 123.625 122.820 0.200 0.000 1.908 271 A HA -0.152 4.168 4.320 0.001 0.000 0.218 271 A C 2.427 180.117 177.584 0.175 0.000 1.181 271 A CA 1.722 53.921 52.037 0.269 0.000 0.627 271 A CB -0.733 18.392 19.000 0.207 0.000 0.818 271 A HN 0.213 nan 8.150 nan 0.000 0.445 272 V N -0.764 119.219 119.914 0.115 0.000 2.358 272 V HA -0.180 3.940 4.120 0.001 0.000 0.246 272 V C 2.517 178.602 176.094 -0.016 0.000 1.047 272 V CA 1.871 64.230 62.300 0.097 0.000 1.035 272 V CB -0.534 31.352 31.823 0.105 0.000 0.658 272 V HN 0.371 nan 8.190 nan 0.000 0.452 273 V N -0.759 119.097 119.914 -0.097 0.000 2.346 273 V HA -0.145 3.976 4.120 0.001 0.000 0.244 273 V C 2.298 178.182 176.094 -0.351 0.000 1.037 273 V CA 1.724 63.871 62.300 -0.254 0.000 1.029 273 V CB -0.681 30.931 31.823 -0.350 0.000 0.663 273 V HN 0.589 nan 8.190 nan 0.000 0.454 274 H N -1.152 117.781 119.070 -0.229 0.000 2.520 274 H HA 0.137 4.693 4.556 0.001 0.000 0.279 274 H C 1.324 176.401 175.328 -0.419 0.000 0.990 274 H CA 1.071 56.880 56.048 -0.399 0.000 1.288 274 H CB 0.299 29.684 29.762 -0.628 0.000 1.446 274 H HN 0.516 nan 8.280 nan 0.000 0.538 275 H N 0.066 119.213 119.070 0.129 0.000 2.674 275 H HA 0.135 4.692 4.556 0.001 0.000 0.274 275 H C 0.243 175.616 175.328 0.075 0.000 1.121 275 H CA -0.323 55.782 56.048 0.095 0.000 1.132 275 H CB 0.474 30.292 29.762 0.094 0.000 1.606 275 H HN 0.143 nan 8.280 nan 0.000 0.558 276 N N 1.452 120.222 118.700 0.116 0.000 2.708 276 N HA -0.171 4.569 4.740 0.001 0.000 0.251 276 N C 0.079 175.705 175.510 0.193 0.000 1.123 276 N CA 0.710 53.824 53.050 0.107 0.000 0.739 276 N CB -0.633 37.907 38.487 0.088 0.000 1.113 276 N HN 0.476 nan 8.380 nan 0.000 0.561 277 E N 0.381 120.707 120.200 0.210 0.000 2.438 277 E HA 0.050 4.401 4.350 0.001 0.000 0.261 277 E C 0.951 177.740 176.600 0.315 0.000 1.103 277 E CA 0.483 57.013 56.400 0.216 0.000 0.959 277 E CB 0.444 30.254 29.700 0.183 0.000 0.958 277 E HN 0.430 nan 8.360 nan 0.000 0.447 278 T N -2.030 112.638 114.554 0.190 0.000 2.899 278 T HA 0.459 4.809 4.350 0.001 0.000 0.284 278 T C 1.227 175.903 174.700 -0.039 0.000 1.004 278 T CA -0.257 61.850 62.100 0.012 0.000 1.043 278 T CB 1.508 70.311 68.868 -0.109 0.000 1.013 278 T HN 0.384 nan 8.240 nan 0.000 0.518 279 A N 1.482 124.144 122.820 -0.264 0.000 1.917 279 A HA -0.131 4.189 4.320 0.001 0.000 0.219 279 A C 1.983 179.544 177.584 -0.038 0.000 1.182 279 A CA 1.966 53.930 52.037 -0.123 0.000 0.633 279 A CB -1.046 17.819 19.000 -0.225 0.000 0.819 279 A HN 0.910 nan 8.150 nan 0.000 0.448 280 D N -0.812 119.543 120.400 -0.074 0.000 2.084 280 D HA -0.101 4.539 4.640 0.001 0.000 0.196 280 D C 2.184 178.529 176.300 0.075 0.000 0.985 280 D CA 0.859 54.867 54.000 0.013 0.000 0.826 280 D CB -0.393 40.386 40.800 -0.034 0.000 0.978 280 D HN 0.126 nan 8.370 nan 0.000 0.456 281 R N 0.832 121.354 120.500 0.036 0.000 2.096 281 R HA -0.093 4.247 4.340 0.001 0.000 0.240 281 R C 2.138 178.484 176.300 0.077 0.000 1.139 281 R CA 1.313 57.443 56.100 0.051 0.000 0.952 281 R CB -0.992 29.336 30.300 0.046 0.000 0.854 281 R HN 0.196 nan 8.270 nan 0.000 0.436 282 A N -0.232 122.647 122.820 0.098 0.000 1.877 282 A HA -0.217 4.103 4.320 0.001 0.000 0.216 282 A C 2.110 179.785 177.584 0.153 0.000 1.186 282 A CA 1.400 53.509 52.037 0.119 0.000 0.620 282 A CB -0.872 18.203 19.000 0.124 0.000 0.822 282 A HN 0.429 nan 8.150 nan 0.000 0.443 283 Y N 1.040 121.362 120.300 0.036 0.000 2.256 283 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 283 Y C 2.142 178.115 175.900 0.122 0.000 1.155 283 Y CA 2.094 60.235 58.100 0.069 0.000 1.203 283 Y CB -0.266 38.203 38.460 0.014 0.000 0.980 283 Y HN 0.519 nan 8.280 nan 0.000 0.530 284 E N -0.591 119.622 120.200 0.021 0.000 2.152 284 E HA -0.164 4.187 4.350 0.001 0.000 0.192 284 E C 2.156 178.712 176.600 -0.073 0.000 0.983 284 E CA 0.633 56.993 56.400 -0.067 0.000 0.818 284 E CB -0.249 29.447 29.700 -0.007 0.000 0.758 284 E HN 0.337 nan 8.360 nan 0.000 0.467 285 L N 0.626 121.844 121.223 -0.009 0.000 2.127 285 L HA -0.200 4.141 4.340 0.001 0.000 0.211 285 L C 2.102 178.956 176.870 -0.026 0.000 1.089 285 L CA 1.787 56.624 54.840 -0.004 0.000 0.757 285 L CB -0.510 41.577 42.059 0.047 0.000 0.899 285 L HN 0.235 nan 8.230 nan 0.000 0.434 286 Y N 0.154 120.352 120.300 -0.170 0.000 2.286 286 Y HA -0.116 4.435 4.550 0.001 0.000 0.293 286 Y C 2.363 178.069 175.900 -0.324 0.000 1.124 286 Y CA 1.309 59.278 58.100 -0.219 0.000 1.178 286 Y CB -0.135 38.203 38.460 -0.203 0.000 1.010 286 Y HN 0.098 nan 8.280 nan 0.000 0.536 287 L N -0.022 120.923 121.223 -0.464 0.000 2.291 287 L HA -0.111 4.229 4.340 0.001 0.000 0.214 287 L C 2.495 179.143 176.870 -0.370 0.000 1.120 287 L CA 1.203 55.739 54.840 -0.506 0.000 0.799 287 L CB -0.668 41.156 42.059 -0.392 0.000 0.925 287 L HN 0.332 nan 8.230 nan 0.000 0.446 288 S N -1.493 114.046 115.700 -0.270 0.000 2.461 288 S HA -0.016 4.454 4.470 0.001 0.000 0.228 288 S C 0.774 175.243 174.600 -0.217 0.000 1.005 288 S CA 0.177 58.259 58.200 -0.196 0.000 0.942 288 S CB 0.041 63.166 63.200 -0.124 0.000 0.776 288 S HN 0.367 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.026 120.200 -0.291 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.225 56.400 -0.292 0.000 0.976 289 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440