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 1h01_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALXKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.160 32.600 -0.733 0.000 1.302 2 E N 1.388 121.569 120.200 -0.031 0.000 2.042 2 E HA 0.037 4.389 4.350 0.003 0.000 0.189 2 E C 1.087 177.614 176.600 -0.122 0.000 0.974 2 E CA 1.554 57.914 56.400 -0.067 0.000 0.806 2 E CB -0.747 28.911 29.700 -0.069 0.000 0.769 2 E HN 0.894 nan 8.360 nan 0.000 0.451 3 N N -0.204 118.339 118.700 -0.262 0.000 2.484 3 N HA 0.284 5.026 4.740 0.003 0.000 0.245 3 N C -1.441 173.659 175.510 -0.683 0.000 1.184 3 N CA -0.104 52.691 53.050 -0.426 0.000 0.884 3 N CB -0.078 38.117 38.487 -0.487 0.000 1.182 3 N HN 0.268 nan 8.380 nan 0.000 0.493 4 F N 0.251 120.144 119.950 -0.094 0.000 2.536 4 F HA 0.327 4.856 4.527 0.003 0.000 0.322 4 F C 0.069 175.815 175.800 -0.091 0.000 1.144 4 F CA -1.073 56.873 58.000 -0.089 0.000 0.924 4 F CB 1.725 40.660 39.000 -0.107 0.000 1.181 4 F HN -0.088 nan 8.300 nan 0.000 0.438 5 Q N 4.509 124.370 119.800 0.102 0.000 2.347 5 Q HA 0.260 4.602 4.340 0.003 0.000 0.262 5 Q C -0.462 175.546 176.000 0.014 0.000 0.980 5 Q CA -0.805 55.012 55.803 0.023 0.000 0.867 5 Q CB 1.214 29.949 28.738 -0.006 0.000 1.242 5 Q HN 0.625 nan 8.270 nan 0.000 0.453 6 K N 3.302 123.674 120.400 -0.046 0.000 2.412 6 K HA 0.073 4.395 4.320 0.003 0.000 0.281 6 K C -0.083 176.488 176.600 -0.049 0.000 1.027 6 K CA -0.102 56.130 56.287 -0.092 0.000 0.989 6 K CB 0.842 33.189 32.500 -0.255 0.000 0.935 6 K HN 0.578 nan 8.250 nan 0.000 0.475 7 V N 3.476 123.379 119.914 -0.019 0.000 2.672 7 V HA 0.003 4.125 4.120 0.003 0.000 0.242 7 V C 0.092 176.195 176.094 0.015 0.000 1.059 7 V CA 1.073 63.365 62.300 -0.013 0.000 1.081 7 V CB -0.350 31.450 31.823 -0.038 0.000 0.752 7 V HN 1.019 nan 8.190 nan 0.000 0.472 8 E N -0.789 119.448 120.200 0.061 0.000 2.403 8 E HA 0.280 4.632 4.350 0.003 0.000 0.280 8 E C -1.050 175.686 176.600 0.226 0.000 1.101 8 E CA -0.901 55.565 56.400 0.110 0.000 0.856 8 E CB 1.314 31.061 29.700 0.079 0.000 1.303 8 E HN 0.052 nan 8.360 nan 0.000 0.441 9 K N 1.670 122.215 120.400 0.242 0.000 2.297 9 K HA 0.288 4.610 4.320 0.003 0.000 0.286 9 K C 0.123 176.801 176.600 0.130 0.000 1.053 9 K CA -0.283 56.155 56.287 0.252 0.000 0.940 9 K CB 0.584 33.201 32.500 0.196 0.000 1.019 9 K HN 0.619 nan 8.250 nan 0.000 0.475 10 I N 2.476 123.105 120.570 0.099 0.000 2.585 10 I HA 0.106 4.278 4.170 0.003 0.000 0.254 10 I C 1.177 177.313 176.117 0.032 0.000 1.129 10 I CA 0.782 62.136 61.300 0.089 0.000 1.455 10 I CB 0.290 38.369 38.000 0.132 0.000 1.111 10 I HN 0.929 nan 8.210 nan 0.000 0.433 11 G N 0.369 109.164 108.800 -0.008 0.000 2.336 11 G HA2 0.215 4.177 3.960 0.003 0.000 0.286 11 G HA3 0.215 4.177 3.960 0.003 0.000 0.286 11 G C -1.662 173.222 174.900 -0.026 0.000 1.269 11 G CA -0.719 44.371 45.100 -0.016 0.000 0.873 11 G HN 0.106 nan 8.290 nan 0.000 0.494 12 E N -0.334 119.868 120.200 0.002 0.000 2.224 12 E HA 0.551 4.902 4.350 0.003 0.000 0.265 12 E C 0.285 176.926 176.600 0.069 0.000 0.878 12 E CA -0.636 55.818 56.400 0.090 0.000 0.759 12 E CB 2.246 31.988 29.700 0.069 0.000 1.164 12 E HN 0.740 nan 8.360 nan 0.000 0.414 13 G N 0.897 109.745 108.800 0.080 0.000 2.531 13 G HA2 0.121 4.083 3.960 0.003 0.000 0.281 13 G HA3 0.121 4.083 3.960 0.003 0.000 0.281 13 G C 0.680 175.572 174.900 -0.013 0.000 1.382 13 G CA -0.268 44.826 45.100 -0.010 0.000 1.045 13 G HN 0.414 nan 8.290 nan 0.000 0.533 14 T N -0.642 113.783 114.554 -0.215 0.000 2.857 14 T HA -0.059 4.293 4.350 0.003 0.000 0.266 14 T C 1.775 176.177 174.700 -0.495 0.000 1.048 14 T CA 1.620 63.448 62.100 -0.454 0.000 1.139 14 T CB -0.257 68.087 68.868 -0.874 0.000 0.874 14 T HN 0.441 nan 8.240 nan 0.000 0.455 15 Y N 0.617 120.872 120.300 -0.075 0.000 2.524 15 Y HA 0.531 5.083 4.550 0.004 0.000 0.270 15 Y C 1.441 176.993 175.900 -0.581 0.000 1.094 15 Y CA -0.454 57.490 58.100 -0.259 0.000 1.276 15 Y CB 0.403 38.645 38.460 -0.364 0.000 1.130 15 Y HN 0.265 nan 8.280 nan 0.000 0.536 16 G N -0.843 107.577 108.800 -0.634 0.000 2.559 16 G HA2 0.398 4.359 3.960 0.003 0.000 0.291 16 G HA3 0.398 4.359 3.960 0.003 0.000 0.291 16 G C -1.783 172.630 174.900 -0.810 0.000 1.424 16 G CA -0.720 43.672 45.100 -1.179 0.000 0.786 16 G HN -0.118 nan 8.290 nan 0.000 0.485 17 V N -0.529 118.987 119.914 -0.663 0.000 2.924 17 V HA 0.570 4.691 4.120 0.003 0.000 0.305 17 V C -0.146 175.699 176.094 -0.415 0.000 1.073 17 V CA -0.041 62.055 62.300 -0.340 0.000 1.098 17 V CB 1.324 32.941 31.823 -0.344 0.000 1.000 17 V HN 0.657 nan 8.190 nan 0.000 0.484 18 V N 6.716 126.402 119.914 -0.379 0.000 2.531 18 V HA 0.525 4.647 4.120 0.003 0.000 0.301 18 V C -1.107 174.824 176.094 -0.272 0.000 1.034 18 V CA -0.622 61.530 62.300 -0.246 0.000 0.865 18 V CB 1.479 33.266 31.823 -0.060 0.000 0.995 18 V HN 0.832 nan 8.190 nan 0.000 0.424 19 Y N 1.916 122.267 120.300 0.084 0.000 2.509 19 Y HA 0.566 5.116 4.550 0.001 0.000 0.341 19 Y C 0.215 176.165 175.900 0.083 0.000 1.038 19 Y CA -1.118 57.027 58.100 0.074 0.000 1.089 19 Y CB 1.618 40.108 38.460 0.051 0.000 1.241 19 Y HN 0.498 nan 8.280 nan 0.000 0.468 20 K N 1.666 122.205 120.400 0.231 0.000 2.201 20 K HA 0.820 5.142 4.320 0.003 0.000 0.278 20 K C -1.093 175.527 176.600 0.032 0.000 1.027 20 K CA -0.232 56.092 56.287 0.062 0.000 0.909 20 K CB 0.576 33.023 32.500 -0.087 0.000 1.062 20 K HN 0.860 nan 8.250 nan 0.000 0.465 21 A N 3.900 126.723 122.820 0.005 0.000 2.569 21 A HA 0.604 4.926 4.320 0.003 0.000 0.290 21 A C -1.484 176.141 177.584 0.070 0.000 1.136 21 A CA -0.920 51.146 52.037 0.048 0.000 0.710 21 A CB 1.546 20.601 19.000 0.092 0.000 1.303 21 A HN 0.807 nan 8.150 nan 0.000 0.413 22 R N 1.065 121.630 120.500 0.109 0.000 2.534 22 R HA 0.298 4.639 4.340 0.003 0.000 0.301 22 R C -0.955 175.403 176.300 0.097 0.000 0.961 22 R CA -0.658 55.491 56.100 0.082 0.000 0.871 22 R CB 1.056 31.360 30.300 0.006 0.000 1.170 22 R HN 0.808 nan 8.270 nan 0.000 0.446 23 N N 3.747 122.473 118.700 0.043 0.000 2.416 23 N HA -0.038 4.703 4.740 0.003 0.000 0.271 23 N C 0.050 175.443 175.510 -0.195 0.000 1.245 23 N CA 0.497 53.421 53.050 -0.210 0.000 0.940 23 N CB 0.850 39.243 38.487 -0.157 0.000 1.175 23 N HN 0.627 nan 8.380 nan 0.000 0.483 24 K N 2.380 122.634 120.400 -0.244 0.000 2.442 24 K HA -0.172 4.150 4.320 0.003 0.000 0.200 24 K C 1.208 177.722 176.600 -0.143 0.000 1.045 24 K CA 0.821 57.012 56.287 -0.160 0.000 0.937 24 K CB 0.251 32.657 32.500 -0.156 0.000 0.757 24 K HN 0.425 nan 8.250 nan 0.000 0.474 25 L N -0.589 120.530 121.223 -0.173 0.000 2.467 25 L HA 0.004 4.346 4.340 0.003 0.000 0.213 25 L C 1.887 178.700 176.870 -0.095 0.000 1.053 25 L CA 1.236 56.000 54.840 -0.127 0.000 0.847 25 L CB 0.208 42.183 42.059 -0.140 0.000 1.075 25 L HN 0.081 nan 8.230 nan 0.000 0.479 26 T N -4.349 110.146 114.554 -0.099 0.000 3.040 26 T HA 0.328 4.680 4.350 0.003 0.000 0.250 26 T C 1.483 176.158 174.700 -0.042 0.000 1.058 26 T CA 0.315 62.380 62.100 -0.060 0.000 0.988 26 T CB 0.120 68.959 68.868 -0.048 0.000 0.993 26 T HN 0.512 nan 8.240 nan 0.000 0.519 27 G N 1.760 110.530 108.800 -0.051 0.000 2.196 27 G HA2 -0.339 3.622 3.960 0.003 0.000 0.268 27 G HA3 -0.339 3.622 3.960 0.003 0.000 0.268 27 G C -0.090 174.804 174.900 -0.010 0.000 0.975 27 G CA 0.491 45.572 45.100 -0.031 0.000 0.648 27 G HN 0.908 nan 8.290 nan 0.000 0.538 28 E N 0.334 120.535 120.200 0.002 0.000 2.415 28 E HA 0.346 4.697 4.350 0.003 0.000 0.263 28 E C 0.302 176.938 176.600 0.059 0.000 0.995 28 E CA -0.413 56.009 56.400 0.037 0.000 0.915 28 E CB 0.570 30.303 29.700 0.055 0.000 0.951 28 E HN 0.138 nan 8.360 nan 0.000 0.449 29 V N 6.171 126.111 119.914 0.044 0.000 2.432 29 V HA 0.296 4.418 4.120 0.003 0.000 0.275 29 V C 0.308 176.444 176.094 0.070 0.000 1.043 29 V CA -0.177 62.123 62.300 -0.001 0.000 0.925 29 V CB 0.822 32.588 31.823 -0.094 0.000 0.985 29 V HN 0.588 nan 8.190 nan 0.000 0.466 30 V N 2.304 122.265 119.914 0.079 0.000 3.156 30 V HA 1.022 5.144 4.120 0.003 0.000 0.310 30 V C -0.288 175.937 176.094 0.217 0.000 1.234 30 V CA -1.027 61.388 62.300 0.192 0.000 1.065 30 V CB 2.058 33.993 31.823 0.187 0.000 1.088 30 V HN 0.981 nan 8.190 nan 0.000 0.451 31 A N 1.588 124.606 122.820 0.330 0.000 2.258 31 A HA 0.840 5.162 4.320 0.003 0.000 0.316 31 A C -0.808 176.930 177.584 0.256 0.000 1.279 31 A CA -0.408 51.842 52.037 0.356 0.000 0.876 31 A CB 0.774 20.009 19.000 0.392 0.000 1.170 31 A HN 1.302 nan 8.150 nan 0.000 0.520 35 I N 4.892 125.233 120.570 -0.382 0.000 2.362 35 I HA 0.434 4.605 4.170 0.003 0.000 0.289 35 I C 0.463 176.394 176.117 -0.310 0.000 0.994 35 I CA -0.913 60.172 61.300 -0.358 0.000 1.158 35 I CB 1.599 39.389 38.000 -0.350 0.000 1.315 35 I HN 0.460 nan 8.210 nan 0.000 0.451 47 T N 1.493 116.035 114.554 -0.021 0.000 2.821 47 T HA 0.219 4.571 4.350 0.003 0.000 0.267 47 T C 1.976 176.626 174.700 -0.083 0.000 1.046 47 T CA 2.651 64.728 62.100 -0.039 0.000 1.139 47 T CB -0.589 68.262 68.868 -0.029 0.000 0.871 47 T HN 0.954 nan 8.240 nan 0.000 0.454 48 A N 1.584 124.339 122.820 -0.107 0.000 1.898 48 A HA 0.081 4.403 4.320 0.003 0.000 0.216 48 A C 2.290 179.743 177.584 -0.219 0.000 1.181 48 A CA 1.242 53.143 52.037 -0.226 0.000 0.620 48 A CB -0.592 18.284 19.000 -0.206 0.000 0.819 48 A HN 0.543 nan 8.150 nan 0.000 0.442 49 I N -0.228 120.265 120.570 -0.128 0.000 2.179 49 I HA -0.198 3.974 4.170 0.003 0.000 0.242 49 I C 2.556 178.630 176.117 -0.072 0.000 1.088 49 I CA 1.669 62.911 61.300 -0.095 0.000 1.357 49 I CB -1.184 36.787 38.000 -0.048 0.000 1.051 49 I HN 0.448 nan 8.210 nan 0.000 0.409 50 R N 0.869 121.335 120.500 -0.056 0.000 2.073 50 R HA -0.233 4.109 4.340 0.003 0.000 0.234 50 R C 2.213 178.477 176.300 -0.060 0.000 1.134 50 R CA 1.823 57.899 56.100 -0.041 0.000 0.952 50 R CB -0.127 30.157 30.300 -0.027 0.000 0.850 50 R HN 0.192 nan 8.270 nan 0.000 0.433 51 E N 0.752 120.897 120.200 -0.091 0.000 2.058 51 E HA -0.176 4.175 4.350 0.003 0.000 0.194 51 E C 1.861 178.392 176.600 -0.115 0.000 0.997 51 E CA 1.602 57.939 56.400 -0.105 0.000 0.801 51 E CB -0.169 29.439 29.700 -0.152 0.000 0.746 51 E HN 0.310 nan 8.360 nan 0.000 0.450 52 I N 0.384 120.858 120.570 -0.161 0.000 2.252 52 I HA -0.160 4.011 4.170 0.003 0.000 0.245 52 I C 2.230 178.305 176.117 -0.070 0.000 1.102 52 I CA 1.096 62.314 61.300 -0.136 0.000 1.385 52 I CB -1.343 36.552 38.000 -0.174 0.000 1.064 52 I HN 0.043 nan 8.210 nan 0.000 0.414 53 S N 1.133 116.799 115.700 -0.057 0.000 2.400 53 S HA -0.091 4.380 4.470 0.003 0.000 0.232 53 S C 2.073 176.660 174.600 -0.021 0.000 1.025 53 S CA 0.996 59.178 58.200 -0.030 0.000 0.993 53 S CB -0.351 62.839 63.200 -0.017 0.000 0.808 53 S HN 0.399 nan 8.310 nan 0.000 0.478 54 L N 1.014 122.222 121.223 -0.025 0.000 2.275 54 L HA -0.019 4.323 4.340 0.003 0.000 0.215 54 L C 1.780 178.644 176.870 -0.010 0.000 1.119 54 L CA 0.684 55.515 54.840 -0.015 0.000 0.790 54 L CB -0.540 41.510 42.059 -0.016 0.000 0.919 54 L HN 0.313 nan 8.230 nan 0.000 0.443 55 L N -0.551 120.667 121.223 -0.008 0.000 2.465 55 L HA -0.135 4.207 4.340 0.003 0.000 0.224 55 L C 2.229 179.111 176.870 0.021 0.000 1.145 55 L CA 0.745 55.594 54.840 0.014 0.000 0.834 55 L CB -0.431 41.650 42.059 0.036 0.000 0.944 55 L HN 0.219 nan 8.230 nan 0.000 0.451 56 K N 0.379 120.782 120.400 0.006 0.000 2.362 56 K HA -0.131 4.191 4.320 0.003 0.000 0.200 56 K C 1.344 177.952 176.600 0.013 0.000 1.046 56 K CA 0.925 57.216 56.287 0.007 0.000 0.952 56 K CB 0.055 32.554 32.500 -0.003 0.000 0.753 56 K HN 0.447 nan 8.250 nan 0.000 0.466 57 E N 0.286 120.492 120.200 0.009 0.000 2.472 57 E HA -0.014 4.338 4.350 0.003 0.000 0.196 57 E C -0.137 176.473 176.600 0.018 0.000 1.033 57 E CA -0.106 56.301 56.400 0.011 0.000 0.886 57 E CB 0.332 30.035 29.700 0.005 0.000 0.944 57 E HN 0.010 nan 8.360 nan 0.000 0.492 58 L N 2.565 123.802 121.223 0.024 0.000 2.423 58 L HA 0.170 4.512 4.340 0.003 0.000 0.249 58 L C -0.988 175.987 176.870 0.174 0.000 1.276 58 L CA 0.218 55.111 54.840 0.088 0.000 1.199 58 L CB -0.696 41.370 42.059 0.012 0.000 1.407 58 L HN -0.108 nan 8.230 nan 0.000 0.410 59 N N 2.157 120.912 118.700 0.092 0.000 2.438 59 N HA 0.424 5.166 4.740 0.003 0.000 0.282 59 N C -1.035 174.201 175.510 -0.458 0.000 1.037 59 N CA -0.639 52.351 53.050 -0.100 0.000 0.942 59 N CB 0.812 39.254 38.487 -0.074 0.000 1.136 59 N HN 0.391 nan 8.380 nan 0.000 0.481 60 H N 1.821 120.572 119.070 -0.532 0.000 3.094 60 H HA 0.153 4.710 4.556 0.003 0.000 0.346 60 H C -2.435 172.690 175.328 -0.338 0.000 1.238 60 H CA -1.405 54.238 56.048 -0.674 0.000 1.209 60 H CB 2.231 31.335 29.762 -1.095 0.000 1.911 60 H HN 0.316 nan 8.280 nan 0.000 0.540 61 P HA -0.066 nan 4.420 nan 0.000 0.218 61 P C 0.045 177.274 177.300 -0.118 0.000 1.146 61 P CA 1.448 64.338 63.100 -0.350 0.000 0.813 61 P CB 0.238 31.686 31.700 -0.419 0.000 0.778 62 N N -1.425 117.343 118.700 0.112 0.000 2.279 62 N HA 0.119 4.861 4.740 0.003 0.000 0.226 62 N C -0.463 175.090 175.510 0.071 0.000 1.126 62 N CA -0.062 53.050 53.050 0.104 0.000 0.846 62 N CB 0.316 38.866 38.487 0.106 0.000 1.050 62 N HN 0.030 nan 8.380 nan 0.000 0.502 63 I N 1.256 121.862 120.570 0.060 0.000 2.466 63 I HA 0.239 4.411 4.170 0.003 0.000 0.289 63 I C 0.067 176.215 176.117 0.052 0.000 1.026 63 I CA -0.982 60.349 61.300 0.051 0.000 1.078 63 I CB 1.782 39.792 38.000 0.016 0.000 1.249 63 I HN -0.250 nan 8.210 nan 0.000 0.429 64 V N 6.315 126.272 119.914 0.071 0.000 2.493 64 V HA -0.027 4.095 4.120 0.003 0.000 0.292 64 V C 0.949 177.141 176.094 0.164 0.000 1.016 64 V CA -0.184 62.163 62.300 0.077 0.000 1.097 64 V CB 0.103 31.934 31.823 0.014 0.000 0.947 64 V HN 0.664 nan 8.190 nan 0.000 0.479 65 K N 4.521 125.006 120.400 0.142 0.000 2.447 65 K HA 0.136 4.458 4.320 0.003 0.000 0.281 65 K C -0.423 176.313 176.600 0.226 0.000 1.031 65 K CA -0.587 55.786 56.287 0.142 0.000 1.019 65 K CB 0.421 32.968 32.500 0.079 0.000 0.918 65 K HN 0.522 nan 8.250 nan 0.000 0.476 66 L N 7.283 128.606 121.223 0.166 0.000 2.282 66 L HA 0.144 4.486 4.340 0.003 0.000 0.287 66 L C 0.513 177.363 176.870 -0.033 0.000 1.075 66 L CA 0.225 55.079 54.840 0.023 0.000 0.839 66 L CB 0.454 42.518 42.059 0.008 0.000 1.219 66 L HN 0.826 nan 8.230 nan 0.000 0.434 67 L N 2.754 123.947 121.223 -0.048 0.000 2.027 67 L HA 0.090 4.431 4.340 0.003 0.000 0.206 67 L C 0.354 177.211 176.870 -0.022 0.000 1.074 67 L CA 0.954 55.790 54.840 -0.006 0.000 0.745 67 L CB -0.207 41.875 42.059 0.038 0.000 0.898 67 L HN 0.609 nan 8.230 nan 0.000 0.433 68 D N -2.107 118.252 120.400 -0.069 0.000 2.599 68 D HA 0.423 5.064 4.640 0.003 0.000 0.252 68 D C -1.368 174.884 176.300 -0.080 0.000 1.232 68 D CA -0.262 53.716 54.000 -0.037 0.000 0.819 68 D CB 3.577 44.400 40.800 0.039 0.000 1.401 68 D HN -0.358 nan 8.370 nan 0.000 0.429 69 V N 1.764 121.663 119.914 -0.023 0.000 2.483 69 V HA 0.475 4.597 4.120 0.003 0.000 0.297 69 V C -0.247 175.887 176.094 0.067 0.000 1.027 69 V CA -0.557 61.739 62.300 -0.007 0.000 0.855 69 V CB 1.653 33.468 31.823 -0.014 0.000 0.995 69 V HN 0.365 nan 8.190 nan 0.000 0.424 70 I N 4.440 125.086 120.570 0.127 0.000 2.420 70 I HA 0.384 4.555 4.170 0.003 0.000 0.282 70 I C -0.239 176.054 176.117 0.294 0.000 1.019 70 I CA -0.338 61.080 61.300 0.196 0.000 1.130 70 I CB 1.126 39.245 38.000 0.198 0.000 1.262 70 I HN 0.680 nan 8.210 nan 0.000 0.454 71 H N 5.705 124.845 119.070 0.116 0.000 2.641 71 H HA 0.452 5.009 4.556 0.003 0.000 0.295 71 H C -0.996 174.396 175.328 0.107 0.000 1.070 71 H CA -0.117 55.990 56.048 0.098 0.000 1.257 71 H CB 1.062 30.859 29.762 0.057 0.000 1.393 71 H HN 0.538 nan 8.280 nan 0.000 0.464 72 T N 3.211 117.903 114.554 0.230 0.000 3.097 72 T HA 0.337 4.689 4.350 0.003 0.000 0.332 72 T C -0.724 174.052 174.700 0.128 0.000 1.269 72 T CA 0.463 62.614 62.100 0.085 0.000 1.076 72 T CB 1.028 69.970 68.868 0.123 0.000 1.209 72 T HN 0.931 nan 8.240 nan 0.000 0.474 73 E N 3.047 123.273 120.200 0.043 0.000 2.230 73 E HA -0.237 4.115 4.350 0.003 0.000 0.206 73 E C 0.511 177.157 176.600 0.075 0.000 1.309 73 E CA 1.243 57.678 56.400 0.060 0.000 0.697 73 E CB -2.725 27.027 29.700 0.087 0.000 1.146 73 E HN 1.017 nan 8.360 nan 0.000 0.363 74 N N -1.337 117.413 118.700 0.084 0.000 2.693 74 N HA -0.185 4.556 4.740 0.003 0.000 0.249 74 N C -0.199 175.353 175.510 0.069 0.000 1.119 74 N CA 2.041 55.154 53.050 0.104 0.000 0.717 74 N CB -0.712 37.809 38.487 0.058 0.000 1.071 74 N HN 0.936 nan 8.380 nan 0.000 0.555 75 K N -0.024 120.430 120.400 0.090 0.000 2.469 75 K HA 0.532 4.854 4.320 0.003 0.000 0.254 75 K C -0.922 175.637 176.600 -0.068 0.000 0.939 75 K CA -0.803 55.433 56.287 -0.085 0.000 0.812 75 K CB 2.232 34.601 32.500 -0.218 0.000 1.301 75 K HN -0.047 nan 8.250 nan 0.000 0.433 76 L N 3.016 124.097 121.223 -0.236 0.000 2.319 76 L HA 0.426 4.768 4.340 0.003 0.000 0.281 76 L C -1.752 174.969 176.870 -0.248 0.000 1.005 76 L CA -0.333 54.419 54.840 -0.147 0.000 0.828 76 L CB 0.493 42.477 42.059 -0.125 0.000 1.227 76 L HN 0.467 nan 8.230 nan 0.000 0.415 77 Y N 5.507 125.810 120.300 0.005 0.000 2.328 77 Y HA 0.581 5.133 4.550 0.002 0.000 0.337 77 Y C -0.339 175.506 175.900 -0.091 0.000 1.008 77 Y CA -0.498 57.579 58.100 -0.039 0.000 1.129 77 Y CB 1.420 39.856 38.460 -0.040 0.000 1.185 77 Y HN 0.388 nan 8.280 nan 0.000 0.476 78 L N 4.760 125.981 121.223 -0.003 0.000 2.325 78 L HA 0.545 4.887 4.340 0.003 0.000 0.281 78 L C -0.956 175.668 176.870 -0.409 0.000 1.004 78 L CA -1.068 53.619 54.840 -0.255 0.000 0.823 78 L CB 1.404 43.301 42.059 -0.270 0.000 1.236 78 L HN 0.312 nan 8.230 nan 0.000 0.415 79 V N 3.718 123.366 119.914 -0.442 0.000 2.364 79 V HA 0.400 4.522 4.120 0.003 0.000 0.272 79 V C -0.273 175.594 176.094 -0.379 0.000 1.036 79 V CA -0.212 61.897 62.300 -0.319 0.000 0.880 79 V CB 0.813 32.544 31.823 -0.153 0.000 0.991 79 V HN 0.367 nan 8.190 nan 0.000 0.460 80 F N 2.027 122.007 119.950 0.051 0.000 2.538 80 F HA 0.456 4.984 4.527 0.002 0.000 0.325 80 F C 0.635 176.498 175.800 0.104 0.000 1.066 80 F CA -1.071 56.973 58.000 0.073 0.000 0.946 80 F CB 1.298 40.340 39.000 0.071 0.000 1.199 80 F HN 0.600 nan 8.300 nan 0.000 0.473 81 E N 2.039 122.425 120.200 0.311 0.000 2.413 81 E HA 0.033 4.385 4.350 0.003 0.000 0.263 81 E C -1.314 175.440 176.600 0.257 0.000 1.015 81 E CA -0.315 56.221 56.400 0.226 0.000 0.916 81 E CB 0.628 30.416 29.700 0.148 0.000 0.947 81 E HN 0.503 nan 8.360 nan 0.000 0.440 82 F N 4.478 124.491 119.950 0.104 0.000 2.410 82 F HA 0.388 4.916 4.527 0.002 0.000 0.348 82 F C -1.234 174.604 175.800 0.063 0.000 1.106 82 F CA -0.577 57.476 58.000 0.089 0.000 1.163 82 F CB 0.588 39.642 39.000 0.090 0.000 1.129 82 F HN 0.426 nan 8.300 nan 0.000 0.516 83 L N 5.870 126.627 121.223 -0.777 0.000 2.342 83 L HA 0.291 4.633 4.340 0.003 0.000 0.271 83 L C 0.991 177.255 176.870 -1.010 0.000 1.008 83 L CA -0.516 53.952 54.840 -0.620 0.000 0.818 83 L CB 1.907 43.780 42.059 -0.309 0.000 1.296 83 L HN 0.791 nan 8.230 nan 0.000 0.427 84 H N 0.858 119.548 119.070 -0.633 0.000 2.529 84 H HA 0.152 4.710 4.556 0.004 0.000 0.277 84 H C 0.325 175.521 175.328 -0.219 0.000 0.999 84 H CA 0.267 56.085 56.048 -0.383 0.000 1.256 84 H CB 0.696 30.426 29.762 -0.054 0.000 1.402 84 H HN 0.592 nan 8.280 nan 0.000 0.566 85 Q N 1.123 120.944 119.800 0.034 0.000 2.575 85 Q HA 0.152 4.494 4.340 0.003 0.000 0.290 85 Q C -1.808 174.154 176.000 -0.064 0.000 0.963 85 Q CA -0.842 54.921 55.803 -0.066 0.000 0.783 85 Q CB 2.104 30.782 28.738 -0.100 0.000 1.467 85 Q HN 0.424 nan 8.270 nan 0.000 0.402 86 D N 1.172 121.537 120.400 -0.058 0.000 2.326 86 D HA 0.152 4.794 4.640 0.003 0.000 0.251 86 D C 0.684 176.981 176.300 -0.006 0.000 1.023 86 D CA -0.685 53.280 54.000 -0.059 0.000 0.966 86 D CB 0.989 41.751 40.800 -0.064 0.000 1.156 86 D HN 0.525 nan 8.370 nan 0.000 0.494 87 L N 0.350 121.560 121.223 -0.021 0.000 2.141 87 L HA -0.075 4.267 4.340 0.003 0.000 0.209 87 L C 2.015 178.951 176.870 0.110 0.000 1.094 87 L CA 1.812 56.689 54.840 0.062 0.000 0.763 87 L CB -0.895 41.158 42.059 -0.010 0.000 0.908 87 L HN 0.507 nan 8.230 nan 0.000 0.437 88 K N 0.515 120.940 120.400 0.043 0.000 2.032 88 K HA -0.267 4.055 4.320 0.003 0.000 0.209 88 K C 2.256 178.898 176.600 0.069 0.000 1.048 88 K CA 2.133 58.447 56.287 0.046 0.000 0.927 88 K CB -0.421 32.086 32.500 0.012 0.000 0.712 88 K HN 0.360 nan 8.250 nan 0.000 0.441 89 K N -1.051 119.393 120.400 0.073 0.000 2.097 89 K HA -0.164 4.158 4.320 0.003 0.000 0.206 89 K C 2.078 178.774 176.600 0.160 0.000 1.049 89 K CA 1.479 57.817 56.287 0.084 0.000 0.933 89 K CB -0.351 32.182 32.500 0.055 0.000 0.717 89 K HN 0.191 nan 8.250 nan 0.000 0.442 90 F N 1.594 121.561 119.950 0.029 0.000 2.146 90 F HA -0.092 4.436 4.527 0.002 0.000 0.298 90 F C 1.903 177.740 175.800 0.063 0.000 1.096 90 F CA 1.415 59.451 58.000 0.060 0.000 1.275 90 F CB -0.250 38.806 39.000 0.095 0.000 1.008 90 F HN -0.004 nan 8.300 nan 0.000 0.480 91 M N -0.266 119.325 119.600 -0.015 0.000 2.117 91 M HA -0.200 4.282 4.480 0.003 0.000 0.262 91 M C 1.721 177.965 176.300 -0.093 0.000 1.065 91 M CA 1.736 56.963 55.300 -0.121 0.000 1.114 91 M CB -0.627 31.970 32.600 -0.005 0.000 1.361 91 M HN -0.015 nan 8.290 nan 0.000 0.408 92 D N 0.742 121.130 120.400 -0.020 0.000 2.144 92 D HA -0.062 4.580 4.640 0.003 0.000 0.200 92 D C 1.990 178.276 176.300 -0.023 0.000 0.978 92 D CA 1.530 55.524 54.000 -0.009 0.000 0.833 92 D CB -0.161 40.650 40.800 0.019 0.000 0.961 92 D HN 0.340 nan 8.370 nan 0.000 0.470 93 A N 0.163 122.975 122.820 -0.013 0.000 2.066 93 A HA -0.036 4.286 4.320 0.003 0.000 0.218 93 A C 2.012 179.560 177.584 -0.060 0.000 1.157 93 A CA 0.946 52.984 52.037 0.002 0.000 0.670 93 A CB 0.008 19.060 19.000 0.086 0.000 0.804 93 A HN 0.092 nan 8.150 nan 0.000 0.453 94 S N -0.494 115.106 115.700 -0.168 0.000 2.572 94 S HA 0.405 4.877 4.470 0.003 0.000 0.228 94 S C 1.689 176.207 174.600 -0.137 0.000 0.963 94 S CA 0.283 58.358 58.200 -0.210 0.000 0.939 94 S CB 0.299 63.230 63.200 -0.449 0.000 0.804 94 S HN 0.700 nan 8.310 nan 0.000 0.480 95 A N 1.541 124.306 122.820 -0.091 0.000 1.940 95 A HA 0.017 4.338 4.320 0.003 0.000 0.219 95 A C 2.317 179.867 177.584 -0.055 0.000 1.176 95 A CA 1.941 53.939 52.037 -0.066 0.000 0.631 95 A CB -0.955 18.020 19.000 -0.042 0.000 0.814 95 A HN 0.619 nan 8.150 nan 0.000 0.446 96 L N -1.052 120.143 121.223 -0.047 0.000 2.209 96 L HA 0.068 4.410 4.340 0.003 0.000 0.207 96 L C 2.694 179.541 176.870 -0.039 0.000 1.094 96 L CA 2.459 57.277 54.840 -0.037 0.000 0.790 96 L CB -1.999 40.045 42.059 -0.025 0.000 0.932 96 L HN 0.722 nan 8.230 nan 0.000 0.447 97 T N -4.455 110.072 114.554 -0.046 0.000 3.018 97 T HA 0.496 4.848 4.350 0.003 0.000 0.246 97 T C 1.215 175.882 174.700 -0.055 0.000 1.026 97 T CA 0.830 62.905 62.100 -0.042 0.000 1.081 97 T CB -0.043 68.807 68.868 -0.030 0.000 0.970 97 T HN 2.273 nan 8.240 nan 0.000 0.475 98 G N 1.499 110.249 108.800 -0.084 0.000 2.721 98 G HA2 -0.065 3.896 3.960 0.003 0.000 0.686 98 G HA3 -0.065 3.896 3.960 0.003 0.000 0.686 98 G C -0.587 174.248 174.900 -0.108 0.000 1.236 98 G CA -0.677 44.364 45.100 -0.097 0.000 0.786 98 G HN 0.654 nan 8.290 nan 0.000 0.616 99 I N 2.977 123.465 120.570 -0.136 0.000 2.533 99 I HA 0.148 4.319 4.170 0.003 0.000 0.284 99 I C -1.448 174.660 176.117 -0.015 0.000 1.109 99 I CA -1.385 59.853 61.300 -0.103 0.000 1.412 99 I CB 0.766 38.718 38.000 -0.081 0.000 1.396 99 I HN 0.240 nan 8.210 nan 0.000 0.543 100 P HA -0.095 nan 4.420 nan 0.000 0.264 100 P C 0.591 177.900 177.300 0.017 0.000 1.183 100 P CA -0.184 62.921 63.100 0.008 0.000 0.763 100 P CB 0.576 32.282 31.700 0.009 0.000 0.807 101 L N 7.535 128.774 121.223 0.026 0.000 2.013 101 L HA -0.132 4.210 4.340 0.003 0.000 0.212 101 L C -0.938 175.949 176.870 0.028 0.000 1.073 101 L CA 2.586 57.462 54.840 0.060 0.000 0.753 101 L CB -2.059 40.037 42.059 0.062 0.000 0.890 101 L HN 0.406 nan 8.230 nan 0.000 0.432 102 P HA -0.174 nan 4.420 nan 0.000 0.216 102 P C 1.884 179.138 177.300 -0.076 0.000 1.150 102 P CA 1.183 64.247 63.100 -0.060 0.000 0.837 102 P CB -0.085 31.579 31.700 -0.060 0.000 0.786 103 L N -1.056 120.112 121.223 -0.092 0.000 2.131 103 L HA -0.025 4.317 4.340 0.003 0.000 0.206 103 L C 2.096 178.818 176.870 -0.246 0.000 1.087 103 L CA 1.494 56.194 54.840 -0.233 0.000 0.767 103 L CB -1.036 40.890 42.059 -0.222 0.000 0.917 103 L HN -0.127 nan 8.230 nan 0.000 0.441 104 I N -0.413 120.145 120.570 -0.020 0.000 2.226 104 I HA -0.320 3.852 4.170 0.003 0.000 0.245 104 I C 2.517 178.761 176.117 0.212 0.000 1.100 104 I CA 1.517 62.911 61.300 0.158 0.000 1.374 104 I CB -0.371 37.787 38.000 0.263 0.000 1.057 104 I HN 0.300 nan 8.210 nan 0.000 0.413 105 K N 0.520 121.014 120.400 0.156 0.000 2.057 105 K HA -0.204 4.118 4.320 0.003 0.000 0.207 105 K C 2.361 179.093 176.600 0.220 0.000 1.049 105 K CA 1.723 58.106 56.287 0.160 0.000 0.931 105 K CB -0.084 32.323 32.500 -0.156 0.000 0.714 105 K HN 0.127 nan 8.250 nan 0.000 0.440 106 S N -0.482 115.271 115.700 0.088 0.000 2.356 106 S HA -0.152 4.319 4.470 0.003 0.000 0.223 106 S C 1.887 176.653 174.600 0.278 0.000 1.032 106 S CA 0.976 59.252 58.200 0.127 0.000 1.005 106 S CB -0.372 62.824 63.200 -0.006 0.000 0.867 106 S HN 0.388 nan 8.310 nan 0.000 0.449 107 Y N 1.219 121.603 120.300 0.141 0.000 2.145 107 Y HA -0.009 4.543 4.550 0.003 0.000 0.286 107 Y C 2.326 178.284 175.900 0.097 0.000 1.145 107 Y CA 0.632 58.797 58.100 0.108 0.000 1.148 107 Y CB -1.320 37.213 38.460 0.120 0.000 0.981 107 Y HN 0.301 nan 8.280 nan 0.000 0.507 108 L N -0.803 120.600 121.223 0.300 0.000 2.046 108 L HA -0.220 4.121 4.340 0.003 0.000 0.208 108 L C 2.262 179.213 176.870 0.134 0.000 1.077 108 L CA 1.524 56.471 54.840 0.179 0.000 0.747 108 L CB -1.152 40.963 42.059 0.095 0.000 0.896 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 F N 0.275 120.192 119.950 -0.054 0.000 2.095 109 F HA -0.264 4.264 4.527 0.003 0.000 0.298 109 F C 2.482 178.140 175.800 -0.236 0.000 1.104 109 F CA 2.101 59.824 58.000 -0.462 0.000 1.232 109 F CB -0.420 38.338 39.000 -0.404 0.000 0.987 109 F HN 0.246 nan 8.300 nan 0.000 0.475 110 Q N -0.055 119.713 119.800 -0.054 0.000 2.079 110 Q HA -0.150 4.192 4.340 0.003 0.000 0.200 110 Q C 2.363 178.292 176.000 -0.118 0.000 0.974 110 Q CA 1.712 57.448 55.803 -0.112 0.000 0.840 110 Q CB -0.297 28.469 28.738 0.046 0.000 0.898 110 Q HN 0.456 nan 8.270 nan 0.000 0.430 111 L N 0.309 121.497 121.223 -0.058 0.000 2.083 111 L HA -0.190 4.152 4.340 0.003 0.000 0.209 111 L C 2.242 179.053 176.870 -0.099 0.000 1.083 111 L CA 0.857 55.664 54.840 -0.055 0.000 0.752 111 L CB -0.355 41.694 42.059 -0.017 0.000 0.899 111 L HN 0.256 nan 8.230 nan 0.000 0.433 112 L N -0.805 120.333 121.223 -0.143 0.000 2.141 112 L HA -0.214 4.128 4.340 0.003 0.000 0.209 112 L C 2.666 179.395 176.870 -0.235 0.000 1.094 112 L CA 1.135 55.878 54.840 -0.162 0.000 0.763 112 L CB -0.368 41.584 42.059 -0.179 0.000 0.908 112 L HN 0.344 nan 8.230 nan 0.000 0.437 113 Q N -0.521 119.088 119.800 -0.319 0.000 2.119 113 Q HA -0.132 4.210 4.340 0.003 0.000 0.201 113 Q C 2.306 178.076 176.000 -0.384 0.000 0.972 113 Q CA 1.377 56.992 55.803 -0.313 0.000 0.847 113 Q CB -0.321 28.249 28.738 -0.280 0.000 0.903 113 Q HN 0.599 nan 8.270 nan 0.000 0.433 114 G N 0.834 109.441 108.800 -0.323 0.000 2.402 114 G HA2 -0.203 3.758 3.960 0.003 0.000 0.216 114 G HA3 -0.203 3.758 3.960 0.003 0.000 0.216 114 G C 1.403 176.099 174.900 -0.340 0.000 1.162 114 G CA 0.390 45.263 45.100 -0.378 0.000 0.777 114 G HN 0.155 nan 8.290 nan 0.000 0.539 115 L N 0.615 121.686 121.223 -0.252 0.000 2.046 115 L HA -0.065 4.277 4.340 0.003 0.000 0.208 115 L C 3.439 179.993 176.870 -0.526 0.000 1.077 115 L CA 1.046 55.638 54.840 -0.412 0.000 0.747 115 L CB -0.521 41.360 42.059 -0.296 0.000 0.896 115 L HN 0.323 nan 8.230 nan 0.000 0.432 116 A N -0.021 122.634 122.820 -0.274 0.000 1.940 116 A HA -0.286 4.036 4.320 0.003 0.000 0.219 116 A C 2.153 179.672 177.584 -0.108 0.000 1.176 116 A CA 1.735 53.690 52.037 -0.136 0.000 0.631 116 A CB -0.795 18.150 19.000 -0.092 0.000 0.814 116 A HN 0.417 nan 8.150 nan 0.000 0.446 117 F N 0.457 120.213 119.950 -0.324 0.000 2.060 117 F HA -0.209 4.320 4.527 0.003 0.000 0.295 117 F C 2.499 178.233 175.800 -0.110 0.000 1.120 117 F CA 1.734 59.592 58.000 -0.236 0.000 1.205 117 F CB -0.815 37.884 39.000 -0.502 0.000 0.986 117 F HN 0.293 nan 8.300 nan 0.000 0.470 118 C N 0.370 119.429 119.300 -0.401 0.000 2.429 118 C HA -0.202 4.260 4.460 0.003 0.000 0.277 118 C C 2.673 177.606 174.990 -0.095 0.000 1.262 118 C CA 1.544 60.289 59.018 -0.456 0.000 1.733 118 C CB -1.904 25.279 27.740 -0.928 0.000 2.010 118 C HN 0.564 nan 8.230 nan 0.000 0.483 119 H N 0.911 119.931 119.070 -0.083 0.000 2.421 119 H HA -0.126 4.432 4.556 0.003 0.000 0.298 119 H C 2.439 177.726 175.328 -0.069 0.000 1.087 119 H CA 1.389 57.431 56.048 -0.009 0.000 1.330 119 H CB -0.054 29.730 29.762 0.038 0.000 1.388 119 H HN 0.622 nan 8.280 nan 0.000 0.526 120 S N 0.347 116.030 115.700 -0.029 0.000 2.447 120 S HA -0.158 4.314 4.470 0.003 0.000 0.233 120 S C 1.159 175.566 174.600 -0.321 0.000 1.006 120 S CA 1.095 59.194 58.200 -0.168 0.000 0.957 120 S CB -0.242 62.817 63.200 -0.236 0.000 0.773 120 S HN 0.527 nan 8.310 nan 0.000 0.507 121 H N 0.926 119.860 119.070 -0.227 0.000 2.520 121 H HA 0.470 5.028 4.556 0.003 0.000 0.284 121 H C 0.295 175.569 175.328 -0.088 0.000 1.037 121 H CA -0.256 55.675 56.048 -0.195 0.000 1.168 121 H CB 0.277 29.848 29.762 -0.319 0.000 1.497 121 H HN 0.040 nan 8.280 nan 0.000 0.547 122 R N -0.433 120.088 120.500 0.035 0.000 3.770 122 R HA -0.118 4.224 4.340 0.003 0.000 0.305 122 R C -1.084 175.273 176.300 0.095 0.000 1.184 122 R CA 0.291 56.424 56.100 0.056 0.000 0.823 122 R CB -2.676 27.646 30.300 0.037 0.000 1.285 122 R HN 0.147 nan 8.270 nan 0.000 0.499 123 V N 2.279 122.281 119.914 0.145 0.000 2.459 123 V HA 0.565 4.686 4.120 0.003 0.000 0.295 123 V C 0.850 177.221 176.094 0.463 0.000 1.029 123 V CA -0.757 61.672 62.300 0.216 0.000 0.874 123 V CB 1.957 33.871 31.823 0.152 0.000 0.985 123 V HN 0.217 nan 8.190 nan 0.000 0.438 124 L N 1.455 122.923 121.223 0.408 0.000 2.303 124 L HA 0.683 5.025 4.340 0.003 0.000 0.266 124 L C 1.044 177.986 176.870 0.120 0.000 1.011 124 L CA -0.783 54.327 54.840 0.449 0.000 0.818 124 L CB 1.291 43.453 42.059 0.171 0.000 1.326 124 L HN 0.531 nan 8.230 nan 0.000 0.435 125 H N 0.839 119.637 119.070 -0.454 0.000 2.320 125 H HA 0.096 4.654 4.556 0.002 0.000 0.309 125 H C 1.435 176.589 175.328 -0.289 0.000 1.057 125 H CA 1.603 57.172 56.048 -0.798 0.000 1.374 125 H CB 0.611 29.657 29.762 -1.193 0.000 1.421 125 H HN 0.860 nan 8.280 nan 0.000 0.532 126 R N -0.437 120.097 120.500 0.056 0.000 3.405 126 R HA -0.181 4.160 4.340 0.003 0.000 0.458 126 R C -0.799 175.541 176.300 0.067 0.000 0.589 126 R CA 1.453 57.564 56.100 0.018 0.000 1.480 126 R CB -1.428 28.838 30.300 -0.057 0.000 2.107 126 R HN 0.429 nan 8.270 nan 0.000 0.379 127 D N 0.193 120.747 120.400 0.256 0.000 2.997 127 D HA 0.265 4.906 4.640 0.003 0.000 0.362 127 D C -0.664 175.592 176.300 -0.072 0.000 1.298 127 D CA -0.280 53.795 54.000 0.125 0.000 0.756 127 D CB 0.327 41.206 40.800 0.132 0.000 1.216 127 D HN 0.230 nan 8.370 nan 0.000 0.496 128 L N 1.667 122.698 121.223 -0.320 0.000 2.453 128 L HA 0.294 4.635 4.340 0.003 0.000 0.272 128 L C 0.625 177.269 176.870 -0.375 0.000 1.182 128 L CA 0.423 54.939 54.840 -0.541 0.000 0.858 128 L CB 0.525 42.320 42.059 -0.441 0.000 1.120 128 L HN 0.193 nan 8.230 nan 0.000 0.474 129 K N 2.021 122.157 120.400 -0.440 0.000 2.607 129 K HA 0.389 4.710 4.320 0.003 0.000 0.287 129 K C -2.808 173.547 176.600 -0.408 0.000 0.996 129 K CA -1.439 54.489 56.287 -0.599 0.000 0.876 129 K CB 1.497 33.822 32.500 -0.292 0.000 1.496 129 K HN -0.060 nan 8.250 nan 0.000 0.415 130 P HA -0.167 nan 4.420 nan 0.000 0.217 130 P C 0.658 177.883 177.300 -0.125 0.000 1.148 130 P CA 1.366 64.362 63.100 -0.174 0.000 0.828 130 P CB 0.161 31.821 31.700 -0.068 0.000 0.783 131 Q N -0.726 119.001 119.800 -0.122 0.000 2.364 131 Q HA -0.098 4.244 4.340 0.003 0.000 0.207 131 Q C 0.814 176.749 176.000 -0.108 0.000 0.970 131 Q CA 1.181 56.925 55.803 -0.098 0.000 0.888 131 Q CB -0.796 27.888 28.738 -0.090 0.000 0.951 131 Q HN 0.468 nan 8.270 nan 0.000 0.469 132 N N -0.957 117.664 118.700 -0.131 0.000 2.282 132 N HA 0.132 4.873 4.740 0.003 0.000 0.240 132 N C -0.847 174.589 175.510 -0.125 0.000 1.182 132 N CA -0.032 52.951 53.050 -0.112 0.000 0.874 132 N CB 0.314 38.770 38.487 -0.051 0.000 1.126 132 N HN 0.024 nan 8.380 nan 0.000 0.516 133 L N 1.141 122.278 121.223 -0.143 0.000 2.298 133 L HA 0.515 4.857 4.340 0.003 0.000 0.284 133 L C -0.674 176.105 176.870 -0.153 0.000 1.013 133 L CA -0.746 54.005 54.840 -0.149 0.000 0.824 133 L CB 1.416 43.376 42.059 -0.165 0.000 1.221 133 L HN 0.025 nan 8.230 nan 0.000 0.418 134 L N 5.174 126.302 121.223 -0.158 0.000 2.334 134 L HA 0.680 5.022 4.340 0.003 0.000 0.273 134 L C -0.190 176.561 176.870 -0.198 0.000 1.013 134 L CA -0.760 53.981 54.840 -0.164 0.000 0.816 134 L CB 2.082 44.044 42.059 -0.160 0.000 1.278 134 L HN 0.543 nan 8.230 nan 0.000 0.431 135 I N -0.559 119.900 120.570 -0.184 0.000 2.892 135 I HA 0.661 4.832 4.170 0.003 0.000 0.306 135 I C -1.081 174.937 176.117 -0.165 0.000 1.078 135 I CA -0.722 60.452 61.300 -0.209 0.000 1.032 135 I CB 2.264 40.096 38.000 -0.280 0.000 1.229 135 I HN 0.647 nan 8.210 nan 0.000 0.435 136 N N 0.398 118.987 118.700 -0.185 0.000 2.619 136 N HA 0.378 5.120 4.740 0.003 0.000 0.294 136 N C 0.483 175.830 175.510 -0.273 0.000 1.279 136 N CA -0.168 52.722 53.050 -0.266 0.000 0.867 136 N CB 0.682 39.058 38.487 -0.185 0.000 1.329 136 N HN 0.726 nan 8.380 nan 0.000 0.557 137 T N -3.794 110.570 114.554 -0.317 0.000 3.118 137 T HA 0.069 4.421 4.350 0.003 0.000 0.260 137 T C 0.628 175.259 174.700 -0.116 0.000 1.139 137 T CA 0.569 62.540 62.100 -0.216 0.000 1.085 137 T CB -0.243 68.507 68.868 -0.197 0.000 0.934 137 T HN 0.460 nan 8.240 nan 0.000 0.518 138 E N 1.183 121.326 120.200 -0.096 0.000 2.299 138 E HA 0.176 4.528 4.350 0.003 0.000 0.193 138 E C 1.723 178.308 176.600 -0.025 0.000 0.998 138 E CA 0.772 57.140 56.400 -0.053 0.000 0.851 138 E CB 0.023 29.695 29.700 -0.046 0.000 0.795 138 E HN 0.739 nan 8.360 nan 0.000 0.492 139 G N 0.801 109.598 108.800 -0.006 0.000 2.175 139 G HA2 -0.171 3.791 3.960 0.003 0.000 0.182 139 G HA3 -0.171 3.791 3.960 0.003 0.000 0.182 139 G C 0.323 175.317 174.900 0.157 0.000 1.003 139 G CA 0.049 45.189 45.100 0.066 0.000 0.666 139 G HN 0.467 nan 8.290 nan 0.000 0.506 140 A N -0.253 122.608 122.820 0.069 0.000 2.279 140 A HA 0.890 5.212 4.320 0.003 0.000 0.303 140 A C -0.099 177.471 177.584 -0.023 0.000 1.108 140 A CA -0.081 51.983 52.037 0.045 0.000 0.830 140 A CB 1.115 20.105 19.000 -0.017 0.000 1.106 140 A HN 1.367 nan 8.150 nan 0.000 0.493 141 I N 0.103 120.629 120.570 -0.072 0.000 2.686 141 I HA 0.540 4.712 4.170 0.003 0.000 0.295 141 I C -1.076 174.965 176.117 -0.127 0.000 1.114 141 I CA -0.578 60.581 61.300 -0.233 0.000 1.038 141 I CB 1.893 39.587 38.000 -0.511 0.000 1.238 141 I HN 0.729 nan 8.210 nan 0.000 0.420 142 K N 6.782 127.106 120.400 -0.126 0.000 2.477 142 K HA 0.554 4.876 4.320 0.003 0.000 0.255 142 K C -1.687 174.887 176.600 -0.044 0.000 0.952 142 K CA -0.829 55.422 56.287 -0.060 0.000 0.826 142 K CB 2.624 35.096 32.500 -0.046 0.000 1.331 142 K HN 0.397 nan 8.250 nan 0.000 0.437 143 L N 1.920 123.163 121.223 0.033 0.000 2.292 143 L HA 0.500 4.842 4.340 0.003 0.000 0.284 143 L C -0.004 176.951 176.870 0.141 0.000 1.065 143 L CA -0.279 54.622 54.840 0.102 0.000 0.806 143 L CB 1.378 43.605 42.059 0.281 0.000 1.175 143 L HN 0.708 nan 8.230 nan 0.000 0.431 144 A N 1.363 124.230 122.820 0.079 0.000 2.330 144 A HA 0.661 4.982 4.320 0.003 0.000 0.329 144 A C 0.038 177.685 177.584 0.105 0.000 1.135 144 A CA -0.368 51.670 52.037 0.001 0.000 0.817 144 A CB 0.843 19.741 19.000 -0.171 0.000 1.269 144 A HN 0.808 nan 8.150 nan 0.000 0.469 145 D N -1.552 118.832 120.400 -0.027 0.000 3.090 145 D HA -0.155 4.487 4.640 0.003 0.000 0.215 145 D C -0.433 175.764 176.300 -0.172 0.000 1.140 145 D CA 1.157 55.150 54.000 -0.013 0.000 0.937 145 D CB -1.774 39.039 40.800 0.023 0.000 1.108 145 D HN 0.421 nan 8.370 nan 0.000 0.420 146 F N 0.659 120.552 119.950 -0.095 0.000 2.578 146 F HA 0.360 4.889 4.527 0.003 0.000 0.376 146 F C 1.951 177.684 175.800 -0.111 0.000 1.085 146 F CA 2.008 59.928 58.000 -0.134 0.000 1.260 146 F CB 0.647 39.694 39.000 0.079 0.000 1.095 146 F HN 0.185 nan 8.300 nan 0.000 0.573 147 G N 4.124 112.947 108.800 0.039 0.000 2.234 147 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 147 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 147 G C 1.112 175.967 174.900 -0.075 0.000 0.987 147 G CA 0.408 45.540 45.100 0.053 0.000 0.625 147 G HN 0.640 nan 8.290 nan 0.000 0.532 148 L N 0.306 121.469 121.223 -0.101 0.000 2.201 148 L HA 0.118 4.459 4.340 0.003 0.000 0.212 148 L C 3.257 180.063 176.870 -0.108 0.000 1.105 148 L CA 1.513 56.279 54.840 -0.123 0.000 0.775 148 L CB -0.654 41.448 42.059 0.073 0.000 0.913 148 L HN 0.432 nan 8.230 nan 0.000 0.440 149 A N 0.520 123.323 122.820 -0.028 0.000 1.933 149 A HA -0.248 4.074 4.320 0.003 0.000 0.218 149 A C 2.391 179.985 177.584 0.016 0.000 1.175 149 A CA 1.752 53.824 52.037 0.059 0.000 0.628 149 A CB -0.459 18.558 19.000 0.028 0.000 0.814 149 A HN 0.304 nan 8.150 nan 0.000 0.444 150 R N -0.231 120.250 120.500 -0.031 0.000 2.096 150 R HA -0.038 4.304 4.340 0.003 0.000 0.235 150 R C 2.127 178.368 176.300 -0.098 0.000 1.127 150 R CA 1.711 57.798 56.100 -0.022 0.000 0.968 150 R CB -0.449 29.842 30.300 -0.015 0.000 0.861 150 R HN 0.421 nan 8.270 nan 0.000 0.440 151 A N -0.980 121.688 122.820 -0.254 0.000 1.898 151 A HA 0.024 4.345 4.320 0.003 0.000 0.214 151 A C 1.464 178.776 177.584 -0.452 0.000 1.183 151 A CA 0.921 52.683 52.037 -0.459 0.000 0.622 151 A CB -0.214 18.304 19.000 -0.803 0.000 0.824 151 A HN 0.366 nan 8.150 nan 0.000 0.444 152 F N -1.103 118.750 119.950 -0.163 0.000 2.717 152 F HA 0.448 4.978 4.527 0.004 0.000 0.297 152 F C 1.422 177.219 175.800 -0.004 0.000 1.113 152 F CA 0.110 58.009 58.000 -0.168 0.000 1.319 152 F CB -0.287 38.412 39.000 -0.502 0.000 1.097 152 F HN 0.427 nan 8.300 nan 0.000 0.595 153 G N 0.554 109.474 108.800 0.199 0.000 2.746 153 G HA2 -0.047 3.915 3.960 0.003 0.000 0.685 153 G HA3 -0.047 3.915 3.960 0.003 0.000 0.685 153 G C -1.256 173.805 174.900 0.269 0.000 1.350 153 G CA -0.816 44.402 45.100 0.197 0.000 0.837 153 G HN 0.045 nan 8.290 nan 0.000 0.564 154 V N 3.621 123.641 119.914 0.177 0.000 2.311 154 V HA 0.539 4.661 4.120 0.003 0.000 0.275 154 V C -0.766 175.381 176.094 0.089 0.000 1.022 154 V CA -0.560 61.820 62.300 0.134 0.000 0.830 154 V CB 1.115 32.969 31.823 0.053 0.000 1.012 154 V HN 0.876 nan 8.190 nan 0.000 0.452 155 P HA 0.269 nan 4.420 nan 0.000 0.274 155 P C 0.890 178.191 177.300 0.002 0.000 1.256 155 P CA -0.260 62.865 63.100 0.042 0.000 0.795 155 P CB 1.786 33.506 31.700 0.033 0.000 1.038 156 V N -0.135 119.783 119.914 0.006 0.000 2.453 156 V HA -0.041 4.081 4.120 0.003 0.000 0.247 156 V C 1.207 177.285 176.094 -0.026 0.000 1.048 156 V CA 1.526 63.822 62.300 -0.007 0.000 1.049 156 V CB -0.708 31.118 31.823 0.005 0.000 0.672 156 V HN 0.531 nan 8.190 nan 0.000 0.457 157 R N 0.102 120.587 120.500 -0.024 0.000 2.807 157 R HA 0.496 4.838 4.340 0.003 0.000 0.276 157 R C 0.064 176.314 176.300 -0.083 0.000 0.979 157 R CA -0.206 55.868 56.100 -0.044 0.000 0.928 157 R CB 1.224 31.527 30.300 0.005 0.000 1.191 157 R HN 0.366 nan 8.270 nan 0.000 0.471 158 T N -1.563 112.913 114.554 -0.131 0.000 2.732 158 T HA 0.060 4.412 4.350 0.003 0.000 0.287 158 T C 1.440 176.029 174.700 -0.186 0.000 0.993 158 T CA -0.216 61.792 62.100 -0.154 0.000 0.966 158 T CB 0.149 68.916 68.868 -0.169 0.000 1.047 158 T HN 0.644 nan 8.240 nan 0.000 0.527 159 Y N -0.407 119.744 120.300 -0.248 0.000 2.483 159 Y HA 0.062 4.615 4.550 0.005 0.000 0.291 159 Y C 1.972 177.641 175.900 -0.384 0.000 1.143 159 Y CA 0.961 58.899 58.100 -0.271 0.000 1.289 159 Y CB -1.480 36.864 38.460 -0.194 0.000 0.983 159 Y HN 0.719 nan 8.280 nan 0.000 0.556 160 T N -4.039 109.918 114.554 -0.995 0.000 3.105 160 T HA 0.175 4.527 4.350 0.003 0.000 0.253 160 T C 0.213 174.639 174.700 -0.458 0.000 1.047 160 T CA 0.316 61.925 62.100 -0.819 0.000 0.944 160 T CB -0.568 67.843 68.868 -0.762 0.000 1.016 160 T HN 0.650 nan 8.240 nan 0.000 0.544 161 H N -0.618 118.323 119.070 -0.215 0.000 3.428 161 H HA -0.123 4.434 4.556 0.001 0.000 0.204 161 H C 0.201 175.451 175.328 -0.129 0.000 1.078 161 H CA 1.070 57.037 56.048 -0.135 0.000 1.183 161 H CB -1.649 28.048 29.762 -0.108 0.000 1.132 161 H HN 0.717 nan 8.280 nan 0.000 0.323 162 E N 1.363 121.501 120.200 -0.103 0.000 2.398 162 E HA 0.322 4.674 4.350 0.003 0.000 0.263 162 E C 0.132 176.676 176.600 -0.093 0.000 1.046 162 E CA -0.234 56.106 56.400 -0.101 0.000 0.908 162 E CB 0.891 30.506 29.700 -0.142 0.000 0.963 162 E HN 0.090 nan 8.360 nan 0.000 0.431 163 V N 4.744 124.605 119.914 -0.088 0.000 2.521 163 V HA -0.004 4.118 4.120 0.003 0.000 0.286 163 V C 0.101 176.120 176.094 -0.124 0.000 1.034 163 V CA -0.319 61.928 62.300 -0.089 0.000 1.045 163 V CB 1.120 32.894 31.823 -0.082 0.000 0.974 163 V HN 0.473 nan 8.190 nan 0.000 0.480 164 V N 5.059 124.908 119.914 -0.109 0.000 2.470 164 V HA 0.064 4.186 4.120 0.003 0.000 0.276 164 V C 0.945 176.959 176.094 -0.134 0.000 1.040 164 V CA 0.239 62.468 62.300 -0.120 0.000 1.008 164 V CB 1.253 33.020 31.823 -0.092 0.000 0.990 164 V HN 1.036 nan 8.190 nan 0.000 0.477 165 T N 5.581 120.019 114.554 -0.193 0.000 2.946 165 T HA 0.168 4.520 4.350 0.003 0.000 0.311 165 T C 0.889 175.513 174.700 -0.126 0.000 1.063 165 T CA 0.158 62.081 62.100 -0.294 0.000 1.139 165 T CB 0.132 68.702 68.868 -0.496 0.000 0.994 165 T HN 0.537 nan 8.240 nan 0.000 0.547 166 L N 3.434 124.610 121.223 -0.078 0.000 2.664 166 L HA 0.194 4.535 4.340 0.003 0.000 0.233 166 L C 1.687 178.652 176.870 0.159 0.000 1.113 166 L CA -0.361 54.513 54.840 0.056 0.000 0.896 166 L CB -0.083 42.014 42.059 0.063 0.000 1.163 166 L HN 0.672 nan 8.230 nan 0.000 0.497 167 W N 0.321 121.503 121.300 -0.197 0.000 2.313 167 W HA -0.212 4.450 4.660 0.003 0.000 0.293 167 W C 1.616 177.856 176.519 -0.465 0.000 1.216 167 W CA 0.815 57.905 57.345 -0.424 0.000 1.223 167 W CB -1.036 27.943 29.460 -0.802 0.000 1.138 167 W HN 0.231 nan 8.180 nan 0.000 0.535 168 Y N -1.007 119.513 120.300 0.367 0.000 2.555 168 Y HA 0.274 4.825 4.550 0.002 0.000 0.259 168 Y C 1.194 177.309 175.900 0.358 0.000 1.179 168 Y CA -0.853 57.451 58.100 0.341 0.000 1.230 168 Y CB -0.607 37.974 38.460 0.203 0.000 1.146 168 Y HN -0.291 nan 8.280 nan 0.000 0.526 169 R N 1.947 122.631 120.500 0.307 0.000 2.347 169 R HA 0.520 4.861 4.340 0.003 0.000 0.304 169 R C 0.222 176.477 176.300 -0.075 0.000 1.072 169 R CA -0.180 55.997 56.100 0.128 0.000 0.980 169 R CB 0.407 30.732 30.300 0.041 0.000 0.986 169 R HN 0.240 nan 8.270 nan 0.000 0.448 170 A N 6.561 129.211 122.820 -0.284 0.000 2.483 170 A HA 0.179 4.501 4.320 0.003 0.000 0.238 170 A C -1.504 175.717 177.584 -0.605 0.000 1.070 170 A CA -1.207 50.301 52.037 -0.881 0.000 0.770 170 A CB 0.143 18.896 19.000 -0.412 0.000 1.008 170 A HN 0.778 nan 8.150 nan 0.000 0.497 171 P HA -0.218 nan 4.420 nan 0.000 0.217 171 P C 1.017 178.429 177.300 0.186 0.000 1.150 171 P CA 1.613 64.618 63.100 -0.159 0.000 0.832 171 P CB 0.033 31.753 31.700 0.032 0.000 0.787 172 E N 0.599 120.946 120.200 0.245 0.000 2.204 172 E HA -0.136 4.216 4.350 0.003 0.000 0.195 172 E C 2.123 178.877 176.600 0.257 0.000 0.990 172 E CA 0.962 57.616 56.400 0.423 0.000 0.821 172 E CB -1.105 28.858 29.700 0.439 0.000 0.750 172 E HN 0.324 nan 8.360 nan 0.000 0.477 173 I N 0.869 121.523 120.570 0.140 0.000 2.233 173 I HA -0.194 3.978 4.170 0.003 0.000 0.243 173 I C 2.631 178.813 176.117 0.108 0.000 1.093 173 I CA 0.694 62.073 61.300 0.131 0.000 1.380 173 I CB -0.253 37.716 38.000 -0.053 0.000 1.067 173 I HN 0.009 nan 8.210 nan 0.000 0.413 174 L N 0.377 121.634 121.223 0.057 0.000 2.191 174 L HA -0.161 4.181 4.340 0.003 0.000 0.212 174 L C 2.118 179.052 176.870 0.107 0.000 1.103 174 L CA 1.107 55.975 54.840 0.046 0.000 0.769 174 L CB -0.300 41.750 42.059 -0.015 0.000 0.908 174 L HN 0.282 nan 8.230 nan 0.000 0.438 175 L N -0.501 120.823 121.223 0.168 0.000 2.612 175 L HA 0.165 4.507 4.340 0.003 0.000 0.230 175 L C 1.318 178.279 176.870 0.152 0.000 1.140 175 L CA 0.471 55.431 54.840 0.199 0.000 0.896 175 L CB -0.250 41.940 42.059 0.218 0.000 1.065 175 L HN 0.465 nan 8.230 nan 0.000 0.447 176 G N -0.560 108.329 108.800 0.147 0.000 2.141 176 G HA2 -0.297 3.665 3.960 0.003 0.000 0.231 176 G HA3 -0.297 3.665 3.960 0.003 0.000 0.231 176 G C 0.325 175.305 174.900 0.133 0.000 0.984 176 G CA -0.015 45.163 45.100 0.131 0.000 0.660 176 G HN 0.346 nan 8.290 nan 0.000 0.525 177 C N 0.973 120.376 119.300 0.172 0.000 2.648 177 C HA 0.600 5.062 4.460 0.003 0.000 0.415 177 C C 2.046 177.089 174.990 0.088 0.000 1.366 177 C CA 1.402 60.512 59.018 0.153 0.000 1.756 177 C CB 0.004 27.879 27.740 0.226 0.000 2.549 177 C HN 1.010 nan 8.230 nan 0.000 0.597 178 K N 4.152 124.545 120.400 -0.011 0.000 2.243 178 K HA 0.013 4.335 4.320 0.003 0.000 0.201 178 K C 0.673 177.022 176.600 -0.419 0.000 1.051 178 K CA 1.074 57.260 56.287 -0.169 0.000 0.970 178 K CB -0.250 32.213 32.500 -0.061 0.000 0.755 178 K HN 0.898 nan 8.250 nan 0.000 0.465 179 Y N 1.866 121.966 120.300 -0.334 0.000 2.700 179 Y HA 0.471 5.023 4.550 0.003 0.000 0.333 179 Y C -1.122 174.672 175.900 -0.178 0.000 1.036 179 Y CA -2.401 55.520 58.100 -0.298 0.000 1.287 179 Y CB -0.259 38.130 38.460 -0.119 0.000 1.132 179 Y HN 0.232 nan 8.280 nan 0.000 0.510 180 Y N 3.204 123.339 120.300 -0.277 0.000 2.377 180 Y HA 0.318 4.870 4.550 0.003 0.000 0.330 180 Y C 0.942 176.545 175.900 -0.495 0.000 1.108 180 Y CA -0.667 57.271 58.100 -0.270 0.000 1.308 180 Y CB 0.382 38.769 38.460 -0.122 0.000 1.216 180 Y HN 0.600 nan 8.280 nan 0.000 0.518 181 S N -0.183 115.385 115.700 -0.219 0.000 2.738 181 S HA 0.221 4.693 4.470 0.003 0.000 0.284 181 S C 1.239 175.757 174.600 -0.138 0.000 1.146 181 S CA -0.139 57.915 58.200 -0.243 0.000 0.997 181 S CB 0.940 64.076 63.200 -0.107 0.000 1.081 181 S HN 0.758 nan 8.310 nan 0.000 0.553 182 T N -1.844 112.585 114.554 -0.209 0.000 2.897 182 T HA -0.066 4.286 4.350 0.003 0.000 0.271 182 T C 1.889 176.466 174.700 -0.204 0.000 1.084 182 T CA 1.102 62.937 62.100 -0.442 0.000 1.123 182 T CB -1.057 67.344 68.868 -0.779 0.000 0.865 182 T HN 0.920 nan 8.240 nan 0.000 0.496 183 A N 1.951 124.742 122.820 -0.047 0.000 2.024 183 A HA 0.035 4.357 4.320 0.003 0.000 0.220 183 A C 2.699 180.361 177.584 0.129 0.000 1.164 183 A CA 1.673 53.752 52.037 0.070 0.000 0.643 183 A CB -1.141 17.906 19.000 0.078 0.000 0.806 183 A HN 0.826 nan 8.150 nan 0.000 0.451 184 V N -1.958 118.006 119.914 0.084 0.000 2.469 184 V HA -0.231 3.891 4.120 0.003 0.000 0.251 184 V C 1.635 177.837 176.094 0.181 0.000 1.064 184 V CA 2.428 64.792 62.300 0.107 0.000 1.066 184 V CB -0.797 31.041 31.823 0.024 0.000 0.667 184 V HN 0.422 nan 8.190 nan 0.000 0.461 185 D N 0.334 120.843 120.400 0.182 0.000 2.194 185 D HA 0.018 4.660 4.640 0.003 0.000 0.204 185 D C 2.217 178.658 176.300 0.234 0.000 0.964 185 D CA 1.099 55.228 54.000 0.216 0.000 0.846 185 D CB -0.022 40.980 40.800 0.336 0.000 0.962 185 D HN 0.408 nan 8.370 nan 0.000 0.490 186 I N 0.585 121.311 120.570 0.260 0.000 2.315 186 I HA -0.209 3.963 4.170 0.003 0.000 0.248 186 I C 2.333 178.581 176.117 0.218 0.000 1.117 186 I CA 0.722 62.152 61.300 0.217 0.000 1.404 186 I CB -0.868 37.253 38.000 0.202 0.000 1.071 186 I HN 0.264 nan 8.210 nan 0.000 0.419 187 W N 2.145 123.503 121.300 0.097 0.000 2.354 187 W HA -0.224 4.437 4.660 0.002 0.000 0.315 187 W C 2.566 179.171 176.519 0.142 0.000 1.206 187 W CA 1.884 59.292 57.345 0.106 0.000 1.290 187 W CB -0.437 29.078 29.460 0.092 0.000 1.152 187 W HN 0.089 nan 8.180 nan 0.000 0.489 188 S N 1.361 117.313 115.700 0.421 0.000 2.370 188 S HA -0.249 4.223 4.470 0.003 0.000 0.226 188 S C 1.718 176.411 174.600 0.153 0.000 1.033 188 S CA 1.654 60.051 58.200 0.330 0.000 1.011 188 S CB -0.954 62.382 63.200 0.225 0.000 0.852 188 S HN 0.249 nan 8.310 nan 0.000 0.457 189 L N 2.095 123.376 121.223 0.097 0.000 2.141 189 L HA 0.071 4.413 4.340 0.003 0.000 0.209 189 L C 2.216 179.139 176.870 0.088 0.000 1.094 189 L CA 1.763 56.639 54.840 0.059 0.000 0.763 189 L CB -1.326 40.766 42.059 0.056 0.000 0.908 189 L HN 0.304 nan 8.230 nan 0.000 0.437 190 G N -1.457 107.370 108.800 0.046 0.000 2.402 190 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 190 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 190 G C 1.587 176.471 174.900 -0.027 0.000 1.162 190 G CA 0.935 46.051 45.100 0.027 0.000 0.777 190 G HN 0.515 nan 8.290 nan 0.000 0.539 191 C N 0.340 119.597 119.300 -0.072 0.000 2.425 191 C HA 0.091 4.553 4.460 0.003 0.000 0.277 191 C C 2.809 177.866 174.990 0.110 0.000 1.280 191 C CA 0.306 59.305 59.018 -0.033 0.000 1.744 191 C CB -0.896 26.945 27.740 0.167 0.000 1.989 191 C HN 0.465 nan 8.230 nan 0.000 0.491 192 I N 0.010 120.680 120.570 0.167 0.000 2.353 192 I HA -0.155 4.017 4.170 0.003 0.000 0.248 192 I C 2.419 178.635 176.117 0.165 0.000 1.119 192 I CA 1.245 62.621 61.300 0.127 0.000 1.417 192 I CB -0.520 37.469 38.000 -0.018 0.000 1.078 192 I HN 0.247 nan 8.210 nan 0.000 0.421 193 F N 2.397 122.340 119.950 -0.011 0.000 2.069 193 F HA -0.235 4.294 4.527 0.003 0.000 0.298 193 F C 2.469 178.235 175.800 -0.056 0.000 1.113 193 F CA 1.396 59.391 58.000 -0.009 0.000 1.214 193 F CB -0.852 38.129 39.000 -0.032 0.000 0.978 193 F HN 0.021 nan 8.300 nan 0.000 0.474 194 A N -0.100 122.577 122.820 -0.239 0.000 1.908 194 A HA -0.249 4.073 4.320 0.003 0.000 0.218 194 A C 2.293 179.721 177.584 -0.260 0.000 1.181 194 A CA 1.794 53.579 52.037 -0.420 0.000 0.627 194 A CB -1.084 17.649 19.000 -0.446 0.000 0.818 194 A HN 0.587 nan 8.150 nan 0.000 0.445 195 E N -0.712 119.412 120.200 -0.126 0.000 2.110 195 E HA -0.173 4.178 4.350 0.003 0.000 0.193 195 E C 2.055 178.634 176.600 -0.035 0.000 0.988 195 E CA 1.274 57.634 56.400 -0.065 0.000 0.804 195 E CB -0.185 29.551 29.700 0.059 0.000 0.745 195 E HN 0.663 nan 8.360 nan 0.000 0.458 196 M N -0.113 119.500 119.600 0.022 0.000 2.175 196 M HA -0.151 4.331 4.480 0.003 0.000 0.264 196 M C 2.278 178.575 176.300 -0.005 0.000 1.063 196 M CA 0.955 56.286 55.300 0.052 0.000 1.119 196 M CB 0.034 32.739 32.600 0.176 0.000 1.377 196 M HN 0.094 nan 8.290 nan 0.000 0.415 197 V N 0.146 120.021 119.914 -0.065 0.000 2.307 197 V HA -0.211 3.911 4.120 0.003 0.000 0.245 197 V C 2.519 178.537 176.094 -0.127 0.000 1.045 197 V CA 2.334 64.566 62.300 -0.114 0.000 1.024 197 V CB -1.011 30.654 31.823 -0.263 0.000 0.651 197 V HN 0.622 nan 8.190 nan 0.000 0.449 198 T N -3.107 111.351 114.554 -0.161 0.000 3.065 198 T HA 0.038 4.390 4.350 0.003 0.000 0.252 198 T C 0.976 175.603 174.700 -0.121 0.000 1.099 198 T CA 0.082 62.090 62.100 -0.153 0.000 1.063 198 T CB -0.052 68.697 68.868 -0.198 0.000 0.948 198 T HN 0.500 nan 8.240 nan 0.000 0.506 199 R N 0.123 120.561 120.500 -0.102 0.000 3.656 199 R HA -0.126 4.216 4.340 0.003 0.000 0.297 199 R C -0.066 176.184 176.300 -0.084 0.000 1.166 199 R CA 0.738 56.789 56.100 -0.081 0.000 0.799 199 R CB -2.320 27.933 30.300 -0.078 0.000 1.285 199 R HN 0.662 nan 8.270 nan 0.000 0.477 200 R N -0.101 120.334 120.500 -0.109 0.000 2.594 200 R HA 0.534 4.875 4.340 0.003 0.000 0.265 200 R C -0.994 175.195 176.300 -0.185 0.000 1.070 200 R CA 0.158 56.175 56.100 -0.137 0.000 0.909 200 R CB 1.569 31.772 30.300 -0.162 0.000 1.243 200 R HN 0.184 nan 8.270 nan 0.000 0.455 201 A N 3.237 125.921 122.820 -0.227 0.000 2.531 201 A HA 0.064 4.386 4.320 0.003 0.000 0.236 201 A C 0.808 178.132 177.584 -0.434 0.000 1.062 201 A CA -0.200 51.645 52.037 -0.319 0.000 0.760 201 A CB 0.299 18.902 19.000 -0.662 0.000 0.995 201 A HN 0.745 nan 8.150 nan 0.000 0.501 202 L N 1.661 122.588 121.223 -0.492 0.000 2.023 202 L HA 0.191 4.533 4.340 0.003 0.000 0.205 202 L C 0.129 176.486 176.870 -0.855 0.000 1.073 202 L CA 1.841 56.215 54.840 -0.778 0.000 0.745 202 L CB -0.284 41.150 42.059 -1.042 0.000 0.900 202 L HN 0.592 nan 8.230 nan 0.000 0.435 203 F N 1.240 120.982 119.950 -0.348 0.000 2.550 203 F HA 0.405 4.933 4.527 0.002 0.000 0.348 203 F C -2.104 173.343 175.800 -0.588 0.000 1.219 203 F CA -2.873 54.923 58.000 -0.341 0.000 1.203 203 F CB 0.230 39.138 39.000 -0.153 0.000 1.436 203 F HN 0.028 nan 8.300 nan 0.000 0.541 204 P HA 0.132 nan 4.420 nan 0.000 0.226 204 P C 0.604 177.553 177.300 -0.585 0.000 1.783 204 P CA 0.262 62.473 63.100 -1.482 0.000 0.980 204 P CB 0.288 31.174 31.700 -1.357 0.000 1.967 205 G N 2.046 110.726 108.800 -0.200 0.000 2.527 205 G HA2 0.163 4.125 3.960 0.003 0.000 0.248 205 G HA3 0.163 4.125 3.960 0.003 0.000 0.248 205 G C 0.405 175.425 174.900 0.200 0.000 1.231 205 G CA -0.380 44.734 45.100 0.023 0.000 0.838 205 G HN 0.321 nan 8.290 nan 0.000 0.570 206 D N -1.838 118.619 120.400 0.094 0.000 2.501 206 D HA 0.200 4.842 4.640 0.003 0.000 0.224 206 D C 0.497 176.814 176.300 0.029 0.000 1.202 206 D CA 0.119 54.179 54.000 0.099 0.000 0.829 206 D CB 0.110 40.958 40.800 0.080 0.000 1.023 206 D HN 0.524 nan 8.370 nan 0.000 0.499 207 S N -1.793 113.906 115.700 -0.002 0.000 2.611 207 S HA 0.229 4.701 4.470 0.003 0.000 0.270 207 S C 0.377 174.931 174.600 -0.077 0.000 1.131 207 S CA -0.825 57.350 58.200 -0.042 0.000 0.826 207 S CB 1.246 64.409 63.200 -0.062 0.000 1.095 207 S HN -0.136 nan 8.310 nan 0.000 0.461 208 E N -0.090 120.058 120.200 -0.088 0.000 2.077 208 E HA -0.112 4.240 4.350 0.003 0.000 0.193 208 E C 1.551 178.015 176.600 -0.227 0.000 0.989 208 E CA 1.425 57.755 56.400 -0.116 0.000 0.800 208 E CB -0.223 29.430 29.700 -0.079 0.000 0.746 208 E HN 0.557 nan 8.360 nan 0.000 0.452 209 I N 1.460 121.854 120.570 -0.293 0.000 2.439 209 I HA -0.195 3.977 4.170 0.003 0.000 0.251 209 I C 1.811 177.543 176.117 -0.642 0.000 1.139 209 I CA 1.370 62.326 61.300 -0.573 0.000 1.438 209 I CB -0.052 37.604 38.000 -0.574 0.000 1.085 209 I HN -0.038 nan 8.210 nan 0.000 0.427 210 D N -0.672 119.522 120.400 -0.343 0.000 2.144 210 D HA -0.256 4.385 4.640 0.003 0.000 0.200 210 D C 2.142 178.319 176.300 -0.205 0.000 0.978 210 D CA 1.075 54.944 54.000 -0.219 0.000 0.833 210 D CB -0.006 40.729 40.800 -0.108 0.000 0.961 210 D HN 0.297 nan 8.370 nan 0.000 0.470 211 Q N 0.052 119.738 119.800 -0.189 0.000 2.020 211 Q HA -0.069 4.273 4.340 0.003 0.000 0.202 211 Q C 2.190 178.020 176.000 -0.283 0.000 0.982 211 Q CA 1.371 57.080 55.803 -0.156 0.000 0.838 211 Q CB -0.471 28.217 28.738 -0.082 0.000 0.899 211 Q HN 0.399 nan 8.270 nan 0.000 0.423 212 L N -0.699 120.282 121.223 -0.404 0.000 2.017 212 L HA -0.162 4.180 4.340 0.003 0.000 0.208 212 L C 2.111 178.496 176.870 -0.807 0.000 1.073 212 L CA 0.935 55.380 54.840 -0.660 0.000 0.745 212 L CB -0.450 41.147 42.059 -0.771 0.000 0.894 212 L HN 0.272 nan 8.230 nan 0.000 0.432 213 F N 0.163 119.681 119.950 -0.721 0.000 2.234 213 F HA -0.107 4.422 4.527 0.003 0.000 0.299 213 F C 2.664 178.142 175.800 -0.537 0.000 1.087 213 F CA 0.907 58.562 58.000 -0.574 0.000 1.340 213 F CB -0.884 37.937 39.000 -0.298 0.000 1.031 213 F HN 0.018 nan 8.300 nan 0.000 0.500 214 R N 0.094 120.455 120.500 -0.231 0.000 2.075 214 R HA -0.111 4.231 4.340 0.003 0.000 0.232 214 R C 2.282 178.413 176.300 -0.282 0.000 1.126 214 R CA 1.288 57.263 56.100 -0.209 0.000 0.963 214 R CB -0.441 29.801 30.300 -0.097 0.000 0.858 214 R HN 0.246 nan 8.270 nan 0.000 0.435 215 I N 0.098 120.367 120.570 -0.502 0.000 2.179 215 I HA -0.280 3.892 4.170 0.003 0.000 0.242 215 I C 1.808 177.960 176.117 0.059 0.000 1.088 215 I CA 1.142 62.050 61.300 -0.653 0.000 1.357 215 I CB -0.272 37.492 38.000 -0.393 0.000 1.051 215 I HN 0.058 nan 8.210 nan 0.000 0.409 216 F N 1.289 121.230 119.950 -0.014 0.000 2.134 216 F HA -0.142 4.387 4.527 0.004 0.000 0.299 216 F C 2.669 178.484 175.800 0.026 0.000 1.097 216 F CA 1.222 59.312 58.000 0.151 0.000 1.264 216 F CB -1.188 37.962 39.000 0.249 0.000 1.001 216 F HN 0.033 nan 8.300 nan 0.000 0.479 217 R N -0.777 119.625 120.500 -0.163 0.000 2.148 217 R HA -0.088 4.253 4.340 0.003 0.000 0.227 217 R C 1.950 178.209 176.300 -0.069 0.000 1.103 217 R CA 1.669 57.526 56.100 -0.405 0.000 0.983 217 R CB -0.567 29.282 30.300 -0.752 0.000 0.874 217 R HN 0.247 nan 8.270 nan 0.000 0.451 218 T N 0.643 115.226 114.554 0.048 0.000 2.953 218 T HA 0.121 4.473 4.350 0.003 0.000 0.247 218 T C 1.666 176.473 174.700 0.179 0.000 1.029 218 T CA 0.535 62.703 62.100 0.112 0.000 1.144 218 T CB 0.183 69.196 68.868 0.243 0.000 0.870 218 T HN 0.084 nan 8.240 nan 0.000 0.446 219 L N 0.637 122.013 121.223 0.255 0.000 2.567 219 L HA 0.368 4.710 4.340 0.003 0.000 0.225 219 L C 1.110 178.233 176.870 0.420 0.000 1.119 219 L CA -0.202 54.834 54.840 0.328 0.000 0.871 219 L CB -0.448 41.748 42.059 0.228 0.000 1.036 219 L HN 0.434 nan 8.230 nan 0.000 0.459 220 G N 0.251 109.278 108.800 0.379 0.000 2.785 220 G HA2 -0.190 3.772 3.960 0.003 0.000 0.686 220 G HA3 -0.190 3.772 3.960 0.003 0.000 0.686 220 G C -0.248 174.807 174.900 0.258 0.000 1.155 220 G CA -0.859 44.438 45.100 0.328 0.000 0.760 220 G HN -0.059 nan 8.290 nan 0.000 0.624 221 T N 5.050 119.660 114.554 0.094 0.000 2.817 221 T HA 0.440 4.792 4.350 0.003 0.000 0.295 221 T C -1.190 173.285 174.700 -0.374 0.000 0.958 221 T CA 0.338 62.231 62.100 -0.346 0.000 1.157 221 T CB 0.995 69.742 68.868 -0.201 0.000 0.898 221 T HN 0.649 nan 8.240 nan 0.000 0.536 222 P HA 0.275 nan 4.420 nan 0.000 0.271 222 P C -0.954 176.203 177.300 -0.238 0.000 1.218 222 P CA -0.357 62.422 63.100 -0.536 0.000 0.780 222 P CB 0.837 32.039 31.700 -0.830 0.000 0.901 223 D N -0.006 120.314 120.400 -0.133 0.000 2.732 223 D HA 0.165 4.807 4.640 0.003 0.000 0.292 223 D C 0.800 177.050 176.300 -0.084 0.000 1.135 223 D CA -0.625 53.307 54.000 -0.113 0.000 1.071 223 D CB 0.164 40.928 40.800 -0.060 0.000 1.457 223 D HN 0.098 nan 8.370 nan 0.000 0.547 224 E N -0.386 119.752 120.200 -0.103 0.000 2.265 224 E HA -0.063 4.289 4.350 0.003 0.000 0.196 224 E C 1.984 178.583 176.600 -0.002 0.000 0.996 224 E CA 0.559 56.916 56.400 -0.071 0.000 0.832 224 E CB -0.161 29.487 29.700 -0.086 0.000 0.756 224 E HN 0.358 nan 8.360 nan 0.000 0.491 225 V N 1.163 121.080 119.914 0.005 0.000 2.261 225 V HA -0.217 3.905 4.120 0.003 0.000 0.246 225 V C 2.583 178.710 176.094 0.056 0.000 1.047 225 V CA 1.965 64.280 62.300 0.026 0.000 1.015 225 V CB -0.642 31.195 31.823 0.023 0.000 0.642 225 V HN 0.254 nan 8.190 nan 0.000 0.446 226 V N -5.008 114.956 119.914 0.085 0.000 3.052 226 V HA 0.098 4.220 4.120 0.003 0.000 0.254 226 V C 0.705 176.927 176.094 0.212 0.000 1.100 226 V CA 0.307 62.682 62.300 0.125 0.000 1.112 226 V CB 0.062 31.985 31.823 0.167 0.000 0.738 226 V HN 0.579 nan 8.190 nan 0.000 0.469 227 W N 2.354 123.639 121.300 -0.025 0.000 2.451 227 W HA 0.611 5.273 4.660 0.002 0.000 0.285 227 W C -3.377 173.113 176.519 -0.049 0.000 1.024 227 W CA -3.355 53.981 57.345 -0.015 0.000 1.421 227 W CB 0.998 30.442 29.460 -0.026 0.000 1.319 227 W HN 0.087 nan 8.180 nan 0.000 0.366 228 P HA 0.219 nan 4.420 nan 0.000 0.263 228 P C 0.847 178.139 177.300 -0.013 0.000 1.195 228 P CA 2.324 65.470 63.100 0.076 0.000 0.762 228 P CB 0.750 32.503 31.700 0.089 0.000 0.799 229 G N 2.050 110.761 108.800 -0.148 0.000 2.175 229 G HA2 -0.307 3.655 3.960 0.003 0.000 0.244 229 G HA3 -0.307 3.655 3.960 0.003 0.000 0.244 229 G C 1.010 175.641 174.900 -0.448 0.000 0.982 229 G CA 0.147 45.113 45.100 -0.223 0.000 0.641 229 G HN 0.504 nan 8.290 nan 0.000 0.527 230 V N 1.812 121.310 119.914 -0.693 0.000 2.407 230 V HA -0.107 4.015 4.120 0.003 0.000 0.248 230 V C 3.008 178.556 176.094 -0.911 0.000 1.055 230 V CA 3.814 65.503 62.300 -1.019 0.000 1.049 230 V CB -0.524 30.637 31.823 -1.104 0.000 0.662 230 V HN 1.111 nan 8.190 nan 0.000 0.455 231 T N -1.947 112.065 114.554 -0.904 0.000 3.098 231 T HA -0.075 4.277 4.350 0.003 0.000 0.266 231 T C 1.496 175.909 174.700 -0.479 0.000 1.145 231 T CA 1.240 62.659 62.100 -1.136 0.000 1.092 231 T CB -0.424 68.036 68.868 -0.680 0.000 0.908 231 T HN 0.715 nan 8.240 nan 0.000 0.526 232 S N 0.040 115.535 115.700 -0.341 0.000 2.540 232 S HA 0.394 4.865 4.470 0.003 0.000 0.218 232 S C 0.631 175.161 174.600 -0.116 0.000 0.977 232 S CA -0.818 57.282 58.200 -0.167 0.000 0.918 232 S CB -0.544 62.573 63.200 -0.139 0.000 0.806 232 S HN 0.453 nan 8.310 nan 0.000 0.496 233 M N 1.894 121.405 119.600 -0.148 0.000 2.243 233 M HA 0.233 4.715 4.480 0.003 0.000 0.341 233 M C -1.612 174.701 176.300 0.023 0.000 1.130 233 M CA -1.722 53.538 55.300 -0.067 0.000 1.162 233 M CB -0.066 32.468 32.600 -0.110 0.000 1.497 233 M HN -0.060 nan 8.290 nan 0.000 0.456 234 P HA -0.214 nan 4.420 nan 0.000 0.217 234 P C 0.230 177.563 177.300 0.056 0.000 1.158 234 P CA 1.532 64.656 63.100 0.041 0.000 0.887 234 P CB 0.117 31.845 31.700 0.046 0.000 0.792 235 D N -3.432 117.024 120.400 0.094 0.000 2.368 235 D HA 0.027 4.669 4.640 0.003 0.000 0.218 235 D C 0.204 176.585 176.300 0.136 0.000 1.112 235 D CA -0.175 53.891 54.000 0.109 0.000 0.834 235 D CB -0.419 40.462 40.800 0.134 0.000 0.953 235 D HN 0.239 nan 8.370 nan 0.000 0.505 236 Y N 2.135 122.426 120.300 -0.015 0.000 2.359 236 Y HA 0.185 4.737 4.550 0.003 0.000 0.330 236 Y C -0.104 175.539 175.900 -0.427 0.000 1.143 236 Y CA -0.056 57.963 58.100 -0.135 0.000 1.318 236 Y CB 0.556 38.942 38.460 -0.122 0.000 1.234 236 Y HN -0.385 nan 8.280 nan 0.000 0.522 237 K N 7.554 126.810 120.400 -1.905 0.000 2.426 237 K HA 0.280 4.602 4.320 0.003 0.000 0.254 237 K C -2.362 173.380 176.600 -1.429 0.000 0.936 237 K CA -2.141 53.344 56.287 -1.337 0.000 0.801 237 K CB 1.651 33.561 32.500 -0.984 0.000 1.139 237 K HN 0.385 nan 8.250 nan 0.000 0.424 238 P HA -0.146 nan 4.420 nan 0.000 0.221 238 P C 0.833 177.984 177.300 -0.248 0.000 1.145 238 P CA 1.127 64.049 63.100 -0.297 0.000 0.795 238 P CB 0.315 31.956 31.700 -0.099 0.000 0.775 239 S N -2.561 112.976 115.700 -0.271 0.000 2.603 239 S HA 0.031 4.503 4.470 0.003 0.000 0.220 239 S C 0.550 175.166 174.600 0.027 0.000 0.967 239 S CA -0.254 57.882 58.200 -0.107 0.000 0.920 239 S CB -1.058 62.105 63.200 -0.061 0.000 0.773 239 S HN -0.146 nan 8.310 nan 0.000 0.529 240 F N 3.579 123.462 119.950 -0.111 0.000 2.572 240 F HA 0.367 4.896 4.527 0.003 0.000 0.370 240 F C -1.989 173.665 175.800 -0.244 0.000 1.103 240 F CA -2.738 55.238 58.000 -0.039 0.000 1.286 240 F CB -0.690 38.361 39.000 0.085 0.000 1.105 240 F HN 0.058 nan 8.300 nan 0.000 0.583 241 P HA 0.074 nan 4.420 nan 0.000 0.269 241 P C -0.932 175.938 177.300 -0.716 0.000 1.215 241 P CA -0.172 62.470 63.100 -0.763 0.000 0.780 241 P CB 0.477 31.276 31.700 -1.502 0.000 0.898 242 K N 2.337 122.388 120.400 -0.582 0.000 2.299 242 K HA 0.243 4.565 4.320 0.003 0.000 0.268 242 K C -0.636 175.774 176.600 -0.318 0.000 1.075 242 K CA -0.299 55.795 56.287 -0.321 0.000 0.936 242 K CB 0.735 33.130 32.500 -0.174 0.000 1.228 242 K HN 0.479 nan 8.250 nan 0.000 0.454 243 W N 1.227 122.512 121.300 -0.025 0.000 2.512 243 W HA 0.430 5.092 4.660 0.003 0.000 0.335 243 W C 0.286 176.824 176.519 0.031 0.000 1.088 243 W CA -1.052 56.298 57.345 0.008 0.000 1.236 243 W CB 1.452 30.933 29.460 0.034 0.000 1.307 243 W HN 0.465 nan 8.180 nan 0.000 0.567 244 A N 3.087 126.075 122.820 0.280 0.000 2.316 244 A HA 0.454 4.776 4.320 0.003 0.000 0.284 244 A C 0.226 177.932 177.584 0.203 0.000 1.115 244 A CA -0.612 51.539 52.037 0.189 0.000 0.812 244 A CB 0.483 19.565 19.000 0.136 0.000 1.064 244 A HN 0.683 nan 8.150 nan 0.000 0.489 245 R N 1.210 121.822 120.500 0.187 0.000 2.590 245 R HA 0.156 4.497 4.340 0.003 0.000 0.274 245 R C -0.505 175.894 176.300 0.164 0.000 1.061 245 R CA -0.106 56.115 56.100 0.202 0.000 1.081 245 R CB 0.353 30.782 30.300 0.216 0.000 0.984 245 R HN 0.770 nan 8.270 nan 0.000 0.448 246 Q N 1.933 121.829 119.800 0.159 0.000 2.214 246 Q HA 0.183 4.525 4.340 0.003 0.000 0.251 246 Q C -0.885 175.212 176.000 0.162 0.000 0.936 246 Q CA -0.611 55.261 55.803 0.115 0.000 0.894 246 Q CB 1.448 30.218 28.738 0.053 0.000 1.252 246 Q HN 0.593 nan 8.270 nan 0.000 0.448 247 D N 1.252 121.727 120.400 0.125 0.000 2.390 247 D HA 0.027 4.669 4.640 0.003 0.000 0.249 247 D C 0.708 177.124 176.300 0.194 0.000 1.144 247 D CA -0.033 54.064 54.000 0.161 0.000 0.880 247 D CB 0.483 41.337 40.800 0.091 0.000 1.182 247 D HN 0.341 nan 8.370 nan 0.000 0.451 248 F N 1.216 121.144 119.950 -0.038 0.000 2.333 248 F HA -0.188 4.341 4.527 0.003 0.000 0.300 248 F C 2.618 178.365 175.800 -0.088 0.000 1.083 248 F CA 0.761 58.715 58.000 -0.077 0.000 1.395 248 F CB -0.637 38.306 39.000 -0.095 0.000 1.056 248 F HN 0.307 nan 8.300 nan 0.000 0.529 249 S N -0.370 115.393 115.700 0.104 0.000 2.419 249 S HA -0.270 4.202 4.470 0.003 0.000 0.235 249 S C 2.032 176.616 174.600 -0.026 0.000 1.019 249 S CA 1.435 59.651 58.200 0.025 0.000 0.982 249 S CB -0.553 62.662 63.200 0.025 0.000 0.789 249 S HN 0.547 nan 8.310 nan 0.000 0.490 250 K N 0.680 121.059 120.400 -0.036 0.000 2.284 250 K HA 0.156 4.477 4.320 0.003 0.000 0.198 250 K C 1.755 178.271 176.600 -0.140 0.000 1.048 250 K CA 0.666 56.909 56.287 -0.072 0.000 0.987 250 K CB 0.013 32.483 32.500 -0.050 0.000 0.800 250 K HN 0.315 nan 8.250 nan 0.000 0.486 251 V N 1.269 121.058 119.914 -0.207 0.000 2.379 251 V HA -0.121 4.001 4.120 0.003 0.000 0.245 251 V C 1.436 177.326 176.094 -0.341 0.000 1.044 251 V CA 1.497 63.591 62.300 -0.343 0.000 1.036 251 V CB 0.522 31.973 31.823 -0.620 0.000 0.664 251 V HN 0.361 nan 8.190 nan 0.000 0.453 252 V N -1.857 117.880 119.914 -0.294 0.000 2.647 252 V HA 0.461 4.583 4.120 0.003 0.000 0.305 252 V C -2.508 173.468 176.094 -0.195 0.000 1.162 252 V CA -1.730 60.401 62.300 -0.283 0.000 1.248 252 V CB 0.217 31.815 31.823 -0.374 0.000 1.508 252 V HN 0.289 nan 8.190 nan 0.000 0.647 253 P HA 0.368 nan 4.420 nan 0.000 0.274 253 P C -2.315 174.924 177.300 -0.102 0.000 1.231 253 P CA -1.136 61.903 63.100 -0.102 0.000 0.790 253 P CB 1.182 32.834 31.700 -0.080 0.000 0.951 254 P HA 0.207 nan 4.420 nan 0.000 0.231 254 P C -0.101 177.176 177.300 -0.038 0.000 1.833 254 P CA -0.520 62.550 63.100 -0.049 0.000 1.023 254 P CB 0.000 31.680 31.700 -0.033 0.000 1.643 255 L N 2.431 123.613 121.223 -0.068 0.000 2.490 255 L HA 0.073 4.415 4.340 0.003 0.000 0.274 255 L C 0.517 177.378 176.870 -0.013 0.000 1.201 255 L CA 0.272 55.081 54.840 -0.051 0.000 0.869 255 L CB -0.052 41.908 42.059 -0.164 0.000 1.123 255 L HN 0.110 nan 8.230 nan 0.000 0.484 256 D N 1.738 122.166 120.400 0.047 0.000 2.384 256 D HA 0.023 4.665 4.640 0.003 0.000 0.244 256 D C 0.809 177.130 176.300 0.036 0.000 1.251 256 D CA -0.162 53.871 54.000 0.055 0.000 0.961 256 D CB 0.394 41.255 40.800 0.100 0.000 1.116 256 D HN 0.611 nan 8.370 nan 0.000 0.484 257 E N -0.434 119.791 120.200 0.041 0.000 2.153 257 E HA -0.214 4.138 4.350 0.003 0.000 0.194 257 E C 1.046 177.674 176.600 0.047 0.000 0.988 257 E CA 1.479 57.897 56.400 0.030 0.000 0.811 257 E CB -0.316 29.402 29.700 0.030 0.000 0.746 257 E HN 0.473 nan 8.360 nan 0.000 0.466 258 D N -0.710 119.757 120.400 0.113 0.000 2.117 258 D HA -0.079 4.563 4.640 0.003 0.000 0.198 258 D C 1.804 178.092 176.300 -0.020 0.000 0.982 258 D CA 1.459 55.584 54.000 0.209 0.000 0.828 258 D CB -0.562 40.445 40.800 0.345 0.000 0.967 258 D HN 0.387 nan 8.370 nan 0.000 0.464 259 G N 0.725 109.414 108.800 -0.185 0.000 2.402 259 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 259 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 259 G C 1.728 176.412 174.900 -0.360 0.000 1.162 259 G CA 0.213 44.876 45.100 -0.728 0.000 0.777 259 G HN 0.219 nan 8.290 nan 0.000 0.539 260 R N 0.377 120.772 120.500 -0.174 0.000 2.092 260 R HA -0.011 4.330 4.340 0.003 0.000 0.231 260 R C 2.872 179.088 176.300 -0.141 0.000 1.119 260 R CA 1.242 57.294 56.100 -0.080 0.000 0.970 260 R CB -0.443 29.852 30.300 -0.008 0.000 0.864 260 R HN 0.407 nan 8.270 nan 0.000 0.440 261 S N 1.194 116.818 115.700 -0.126 0.000 2.356 261 S HA -0.139 4.333 4.470 0.003 0.000 0.223 261 S C 1.933 176.427 174.600 -0.177 0.000 1.032 261 S CA 1.098 59.243 58.200 -0.092 0.000 1.005 261 S CB -0.154 63.111 63.200 0.108 0.000 0.867 261 S HN 0.235 nan 8.310 nan 0.000 0.449 262 L N 1.338 122.322 121.223 -0.398 0.000 2.017 262 L HA 0.084 4.426 4.340 0.003 0.000 0.208 262 L C 2.226 178.951 176.870 -0.242 0.000 1.073 262 L CA 1.827 56.339 54.840 -0.547 0.000 0.745 262 L CB -1.031 40.488 42.059 -0.900 0.000 0.894 262 L HN 0.465 nan 8.230 nan 0.000 0.432 263 L N -0.928 120.222 121.223 -0.122 0.000 2.042 263 L HA -0.200 4.142 4.340 0.003 0.000 0.210 263 L C 2.718 179.574 176.870 -0.023 0.000 1.076 263 L CA 2.167 57.021 54.840 0.022 0.000 0.749 263 L CB -1.050 41.030 42.059 0.035 0.000 0.893 263 L HN 0.484 nan 8.230 nan 0.000 0.432 264 S N -1.162 114.417 115.700 -0.202 0.000 2.370 264 S HA -0.266 4.205 4.470 0.003 0.000 0.226 264 S C 1.933 176.204 174.600 -0.548 0.000 1.033 264 S CA 1.737 59.611 58.200 -0.543 0.000 1.011 264 S CB -0.251 62.406 63.200 -0.904 0.000 0.852 264 S HN 0.714 nan 8.310 nan 0.000 0.457 265 Q N -0.338 119.161 119.800 -0.503 0.000 2.230 265 Q HA 0.110 4.452 4.340 0.003 0.000 0.202 265 Q C 2.114 177.915 176.000 -0.331 0.000 0.963 265 Q CA 1.108 56.531 55.803 -0.634 0.000 0.866 265 Q CB -0.144 28.452 28.738 -0.237 0.000 0.931 265 Q HN 0.593 nan 8.270 nan 0.000 0.452 266 M N -0.146 119.345 119.600 -0.181 0.000 2.492 266 M HA -0.017 4.464 4.480 0.003 0.000 0.262 266 M C 1.005 177.256 176.300 -0.082 0.000 1.090 266 M CA 0.931 56.193 55.300 -0.063 0.000 1.110 266 M CB 0.420 33.002 32.600 -0.030 0.000 1.407 266 M HN 0.138 nan 8.290 nan 0.000 0.470 267 L N -1.275 119.847 121.223 -0.167 0.000 2.872 267 L HA 0.208 4.549 4.340 0.003 0.000 0.245 267 L C -0.019 176.883 176.870 0.053 0.000 1.211 267 L CA -0.349 54.350 54.840 -0.235 0.000 1.013 267 L CB -0.522 41.346 42.059 -0.317 0.000 1.326 267 L HN 0.211 nan 8.230 nan 0.000 0.525 268 H N -1.396 117.713 119.070 0.066 0.000 2.897 268 H HA -0.047 4.510 4.556 0.003 0.000 0.347 268 H C 0.494 175.851 175.328 0.050 0.000 1.068 268 H CA -0.189 55.886 56.048 0.045 0.000 1.426 268 H CB 1.105 30.884 29.762 0.029 0.000 1.410 268 H HN 0.026 nan 8.280 nan 0.000 0.597 269 Y N 0.638 121.011 120.300 0.122 0.000 2.114 269 Y HA -0.197 4.355 4.550 0.003 0.000 0.284 269 Y C 1.409 176.714 175.900 -0.991 0.000 1.143 269 Y CA 1.295 59.223 58.100 -0.287 0.000 1.135 269 Y CB -0.037 38.354 38.460 -0.115 0.000 0.980 269 Y HN 0.640 nan 8.280 nan 0.000 0.499 270 D N 0.531 120.573 120.400 -0.596 0.000 2.363 270 D HA 0.017 4.659 4.640 0.003 0.000 0.263 270 D C -1.946 174.172 176.300 -0.304 0.000 1.258 270 D CA -1.749 51.818 54.000 -0.721 0.000 0.907 270 D CB 1.200 41.853 40.800 -0.246 0.000 1.107 270 D HN 0.048 nan 8.370 nan 0.000 0.495 271 P HA -0.121 nan 4.420 nan 0.000 0.218 271 P C 1.024 178.349 177.300 0.042 0.000 1.146 271 P CA 0.766 63.851 63.100 -0.025 0.000 0.813 271 P CB 0.324 32.061 31.700 0.062 0.000 0.778 272 N N -0.865 117.861 118.700 0.043 0.000 2.300 272 N HA -0.058 4.684 4.740 0.003 0.000 0.179 272 N C 1.343 176.888 175.510 0.057 0.000 1.016 272 N CA 0.990 54.080 53.050 0.067 0.000 0.876 272 N CB -0.010 38.524 38.487 0.078 0.000 0.979 272 N HN 0.271 nan 8.380 nan 0.000 0.432 273 K N 0.495 120.912 120.400 0.030 0.000 2.314 273 K HA 0.068 4.390 4.320 0.003 0.000 0.198 273 K C 0.832 177.549 176.600 0.195 0.000 1.045 273 K CA -0.173 56.136 56.287 0.038 0.000 0.988 273 K CB 0.391 32.805 32.500 -0.143 0.000 0.783 273 K HN 0.025 nan 8.250 nan 0.000 0.484 274 R N 2.300 122.912 120.500 0.186 0.000 2.538 274 R HA 0.033 4.375 4.340 0.003 0.000 0.282 274 R C 0.025 176.428 176.300 0.171 0.000 1.009 274 R CA -0.005 56.225 56.100 0.217 0.000 1.063 274 R CB 0.152 30.556 30.300 0.173 0.000 0.945 274 R HN 0.116 nan 8.270 nan 0.000 0.414 275 I N 3.519 124.178 120.570 0.149 0.000 2.752 275 I HA -0.080 4.092 4.170 0.003 0.000 0.287 275 I C 0.357 176.553 176.117 0.131 0.000 1.188 275 I CA 0.469 61.848 61.300 0.131 0.000 1.427 275 I CB 0.739 38.804 38.000 0.109 0.000 1.365 275 I HN 0.817 nan 8.210 nan 0.000 0.585 276 S N 5.767 121.544 115.700 0.130 0.000 2.632 276 S HA 0.423 4.895 4.470 0.003 0.000 0.267 276 S C 1.030 175.715 174.600 0.141 0.000 1.276 276 S CA -0.200 58.083 58.200 0.138 0.000 0.998 276 S CB 1.665 64.938 63.200 0.120 0.000 0.953 276 S HN 0.810 nan 8.310 nan 0.000 0.547 277 A N 1.603 124.517 122.820 0.157 0.000 1.902 277 A HA -0.077 4.245 4.320 0.003 0.000 0.217 277 A C 2.174 179.798 177.584 0.066 0.000 1.181 277 A CA 1.542 53.639 52.037 0.099 0.000 0.623 277 A CB -0.873 18.160 19.000 0.056 0.000 0.818 277 A HN 0.911 nan 8.150 nan 0.000 0.443 278 K N -0.414 120.028 120.400 0.071 0.000 2.026 278 K HA -0.084 4.238 4.320 0.003 0.000 0.208 278 K C 2.300 178.954 176.600 0.091 0.000 1.048 278 K CA 1.211 57.533 56.287 0.058 0.000 0.929 278 K CB -0.322 32.212 32.500 0.056 0.000 0.713 278 K HN 0.445 nan 8.250 nan 0.000 0.439 279 A N 1.332 124.219 122.820 0.111 0.000 1.930 279 A HA -0.060 4.261 4.320 0.003 0.000 0.217 279 A C 2.326 180.028 177.584 0.195 0.000 1.175 279 A CA 1.651 53.769 52.037 0.136 0.000 0.627 279 A CB -0.551 18.525 19.000 0.128 0.000 0.815 279 A HN 0.333 nan 8.150 nan 0.000 0.443 280 A N -0.117 122.823 122.820 0.200 0.000 1.933 280 A HA -0.025 4.297 4.320 0.003 0.000 0.218 280 A C 2.081 179.913 177.584 0.414 0.000 1.175 280 A CA 1.373 53.583 52.037 0.289 0.000 0.628 280 A CB -0.587 18.544 19.000 0.219 0.000 0.814 280 A HN 0.468 nan 8.150 nan 0.000 0.444 281 L N -0.995 120.361 121.223 0.222 0.000 2.191 281 L HA -0.179 4.163 4.340 0.003 0.000 0.212 281 L C 2.683 179.759 176.870 0.344 0.000 1.103 281 L CA 0.937 55.872 54.840 0.159 0.000 0.769 281 L CB -0.319 41.724 42.059 -0.026 0.000 0.908 281 L HN 0.453 nan 8.230 nan 0.000 0.438 282 A N -2.371 120.626 122.820 0.296 0.000 2.275 282 A HA -0.039 4.283 4.320 0.003 0.000 0.212 282 A C 0.942 178.693 177.584 0.278 0.000 1.201 282 A CA -0.157 52.031 52.037 0.251 0.000 0.843 282 A CB -0.521 18.573 19.000 0.157 0.000 0.873 282 A HN 0.300 nan 8.150 nan 0.000 0.492 283 H N 0.763 120.015 119.070 0.302 0.000 2.897 283 H HA 0.086 4.643 4.556 0.003 0.000 0.347 283 H C -1.779 173.659 175.328 0.182 0.000 1.068 283 H CA -1.092 55.087 56.048 0.218 0.000 1.426 283 H CB 1.084 30.967 29.762 0.202 0.000 1.410 283 H HN -0.002 nan 8.280 nan 0.000 0.597 284 P HA -0.179 nan 4.420 nan 0.000 0.220 284 P C 1.352 178.756 177.300 0.173 0.000 1.144 284 P CA 0.882 63.999 63.100 0.027 0.000 0.800 284 P CB -0.192 31.444 31.700 -0.105 0.000 0.772 285 F N -0.617 119.445 119.950 0.187 0.000 2.250 285 F HA -0.137 4.392 4.527 0.003 0.000 0.301 285 F C 1.261 176.827 175.800 -0.390 0.000 1.077 285 F CA 1.299 59.179 58.000 -0.200 0.000 1.348 285 F CB -0.571 38.112 39.000 -0.528 0.000 1.040 285 F HN -0.166 nan 8.300 nan 0.000 0.509 286 F N -0.169 119.800 119.950 0.030 0.000 2.660 286 F HA 0.148 4.676 4.527 0.003 0.000 0.302 286 F C 2.184 177.843 175.800 -0.235 0.000 1.103 286 F CA -0.040 57.830 58.000 -0.216 0.000 1.340 286 F CB -0.983 37.948 39.000 -0.115 0.000 1.048 286 F HN 0.062 nan 8.300 nan 0.000 0.551 287 Q N 1.352 121.136 119.800 -0.027 0.000 2.170 287 Q HA -0.183 4.158 4.340 0.003 0.000 0.203 287 Q C 0.546 176.490 176.000 -0.093 0.000 0.976 287 Q CA 1.838 57.618 55.803 -0.039 0.000 0.858 287 Q CB -0.065 28.659 28.738 -0.024 0.000 0.907 287 Q HN 0.491 nan 8.270 nan 0.000 0.433 288 D N -0.366 119.947 120.400 -0.145 0.000 2.559 288 D HA 0.050 4.692 4.640 0.003 0.000 0.234 288 D C 0.160 176.346 176.300 -0.190 0.000 1.226 288 D CA -0.382 53.532 54.000 -0.144 0.000 0.830 288 D CB -0.205 40.520 40.800 -0.126 0.000 1.028 288 D HN -0.036 nan 8.370 nan 0.000 0.492 289 V N 1.436 121.201 119.914 -0.248 0.000 2.763 289 V HA 0.370 4.491 4.120 0.003 0.000 0.306 289 V C 0.370 176.322 176.094 -0.236 0.000 1.059 289 V CA 0.866 62.986 62.300 -0.300 0.000 1.138 289 V CB 0.794 32.276 31.823 -0.569 0.000 0.940 289 V HN 0.624 nan 8.190 nan 0.000 0.489 290 T N 3.214 117.667 114.554 -0.168 0.000 2.804 290 T HA 0.492 4.844 4.350 0.003 0.000 0.290 290 T C -0.618 174.042 174.700 -0.066 0.000 1.099 290 T CA -0.879 61.157 62.100 -0.105 0.000 1.011 290 T CB 1.638 70.456 68.868 -0.084 0.000 1.291 290 T HN 0.669 nan 8.240 nan 0.000 0.523 291 K N 1.792 122.169 120.400 -0.038 0.000 2.562 291 K HA 0.451 4.772 4.320 0.003 0.000 0.206 291 K C -2.672 173.911 176.600 -0.030 0.000 1.033 291 K CA -1.637 54.641 56.287 -0.015 0.000 1.029 291 K CB 0.324 32.832 32.500 0.013 0.000 1.393 291 K HN 0.404 nan 8.250 nan 0.000 0.539 292 P HA 0.059 nan 4.420 nan 0.000 0.274 292 P C -0.900 176.371 177.300 -0.048 0.000 1.237 292 P CA -0.632 62.437 63.100 -0.052 0.000 0.793 292 P CB 0.964 32.623 31.700 -0.068 0.000 0.977 293 V N 4.431 124.325 119.914 -0.034 0.000 2.406 293 V HA 0.244 4.366 4.120 0.003 0.000 0.272 293 V C -1.675 174.400 176.094 -0.032 0.000 1.043 293 V CA -1.341 60.940 62.300 -0.032 0.000 0.915 293 V CB 0.622 32.431 31.823 -0.023 0.000 0.988 293 V HN 0.655 nan 8.190 nan 0.000 0.466 294 P HA 0.192 nan 4.420 nan 0.000 0.271 294 P C -0.324 176.971 177.300 -0.008 0.000 1.216 294 P CA 0.092 63.160 63.100 -0.054 0.000 0.776 294 P CB 0.415 31.990 31.700 -0.208 0.000 0.881 295 H N 0.916 120.041 119.070 0.091 0.000 2.821 295 H HA 0.610 5.168 4.556 0.003 0.000 0.262 295 H C 0.826 176.270 175.328 0.193 0.000 1.402 295 H CA 0.098 56.213 56.048 0.112 0.000 1.293 295 H CB -0.400 29.430 29.762 0.114 0.000 1.533 295 H HN 0.962 nan 8.280 nan 0.000 0.528 296 L N 0.000 121.294 121.223 0.118 0.000 2.949 296 L HA 0.000 4.342 4.340 0.003 0.000 0.249 296 L CA 0.000 54.936 54.840 0.160 0.000 0.813 296 L CB 0.000 42.232 42.059 0.289 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502