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 3d34_1_B DATA FIRST_RESID 8 DATA SEQUENCE IcSARAPAKY SITFTGKWSQ TAFPKQYPLF RPPAQWSSLL GAAHSSDYSM DATA SEQUENCE WRKNQYVSNG LRDFAERGEA WALMKEIEAA GEALQSVHEV FSAPAVPSGT DATA SEQUENCE GQTSAELEVQ RRHSLVSFVV RIVPSPDWFV GVDSLDLcDG DRWREQAALD DATA SEQUENCE LYPYDAGTDS GFTFSSPNFA TIPQDTVTEI TSSSPSHPAN SFYYPRLKAL DATA SEQUENCE PPIARVTLLR LRQSP 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.062 176.117 -0.091 0.000 1.063 8 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 8 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 9 c N 1.224 119.757 118.600 -0.111 0.000 2.637 9 c HA 0.730 5.300 4.570 0.001 0.000 0.418 9 c C 1.724 175.721 174.090 -0.155 0.000 1.319 9 c CA 1.208 57.437 56.329 -0.167 0.000 1.949 9 c CB 0.174 42.566 42.510 -0.197 0.000 2.639 9 c HN 1.608 nan 8.230 nan 0.000 0.594 10 S N 3.567 119.156 115.700 -0.185 0.000 2.780 10 S HA 0.598 5.069 4.470 0.001 0.000 0.248 10 S C 0.717 175.224 174.600 -0.156 0.000 1.036 10 S CA 0.590 58.707 58.200 -0.137 0.000 1.061 10 S CB -0.158 62.980 63.200 -0.105 0.000 1.037 10 S HN 1.638 nan 8.310 nan 0.000 0.584 11 A N 1.414 124.064 122.820 -0.282 0.000 2.583 11 A HA 0.419 4.739 4.320 0.001 0.000 0.249 11 A C 1.798 179.360 177.584 -0.037 0.000 1.035 11 A CA 0.734 52.595 52.037 -0.294 0.000 0.777 11 A CB -0.434 18.124 19.000 -0.736 0.000 0.942 11 A HN 1.084 nan 8.150 nan 0.000 0.516 12 R N 2.143 122.649 120.500 0.010 0.000 2.073 12 R HA 0.307 4.648 4.340 0.001 0.000 0.234 12 R C 1.190 177.559 176.300 0.115 0.000 1.134 12 R CA 2.296 58.427 56.100 0.052 0.000 0.952 12 R CB -1.068 29.256 30.300 0.040 0.000 0.850 12 R HN 2.169 nan 8.270 nan 0.000 0.433 13 A N -0.327 122.613 122.820 0.200 0.000 2.386 13 A HA 0.759 5.079 4.320 0.001 0.000 0.308 13 A C -2.686 175.109 177.584 0.352 0.000 1.128 13 A CA -1.928 50.236 52.037 0.212 0.000 0.789 13 A CB 1.431 20.518 19.000 0.145 0.000 1.325 13 A HN 0.278 nan 8.150 nan 0.000 0.437 14 P HA 0.468 nan 4.420 nan 0.000 0.274 14 P C -0.688 176.495 177.300 -0.194 0.000 1.264 14 P CA 0.114 63.247 63.100 0.056 0.000 0.795 14 P CB 0.645 32.367 31.700 0.036 0.000 1.064 15 A N 0.132 122.618 122.820 -0.558 0.000 2.459 15 A HA 0.514 4.834 4.320 0.001 0.000 0.296 15 A C -1.020 176.353 177.584 -0.353 0.000 1.039 15 A CA -0.626 51.035 52.037 -0.628 0.000 0.698 15 A CB 1.179 19.400 19.000 -1.300 0.000 1.261 15 A HN 0.230 nan 8.150 nan 0.000 0.405 16 K N 1.173 121.407 120.400 -0.277 0.000 2.143 16 K HA 0.588 4.908 4.320 0.001 0.000 0.272 16 K C -1.555 174.894 176.600 -0.252 0.000 1.001 16 K CA 0.103 56.290 56.287 -0.166 0.000 0.915 16 K CB 1.071 33.488 32.500 -0.139 0.000 1.047 16 K HN 0.647 nan 8.250 nan 0.000 0.458 17 Y N -0.838 119.350 120.300 -0.186 0.000 2.553 17 Y HA 0.174 4.724 4.550 0.001 0.000 0.347 17 Y C 0.280 176.077 175.900 -0.171 0.000 1.019 17 Y CA -0.751 57.252 58.100 -0.162 0.000 1.032 17 Y CB 2.062 40.423 38.460 -0.164 0.000 1.284 17 Y HN 0.534 nan 8.280 nan 0.000 0.466 18 S N 2.709 118.422 115.700 0.023 0.000 2.489 18 S HA 0.708 5.178 4.470 0.001 0.000 0.291 18 S C -0.901 173.672 174.600 -0.046 0.000 1.151 18 S CA -0.691 57.483 58.200 -0.044 0.000 1.082 18 S CB 1.326 64.502 63.200 -0.040 0.000 1.019 18 S HN 0.678 nan 8.310 nan 0.000 0.492 19 I N 2.542 123.034 120.570 -0.129 0.000 2.389 19 I HA 0.465 4.635 4.170 0.001 0.000 0.288 19 I C -1.127 174.932 176.117 -0.097 0.000 0.999 19 I CA -0.190 61.023 61.300 -0.145 0.000 1.129 19 I CB 1.613 39.428 38.000 -0.308 0.000 1.288 19 I HN 0.731 nan 8.210 nan 0.000 0.444 20 T N 7.908 122.432 114.554 -0.049 0.000 2.791 20 T HA 0.335 4.685 4.350 0.001 0.000 0.288 20 T C -0.793 173.910 174.700 0.004 0.000 0.999 20 T CA -0.178 61.911 62.100 -0.017 0.000 0.952 20 T CB 0.578 69.436 68.868 -0.017 0.000 0.938 20 T HN 0.387 nan 8.240 nan 0.000 0.444 21 F N 3.194 123.058 119.950 -0.143 0.000 2.410 21 F HA 0.525 5.052 4.527 0.001 0.000 0.349 21 F C 0.013 175.726 175.800 -0.145 0.000 1.117 21 F CA -0.311 57.590 58.000 -0.164 0.000 1.104 21 F CB 1.048 39.916 39.000 -0.219 0.000 1.122 21 F HN 0.356 nan 8.300 nan 0.000 0.483 22 T N 5.308 119.378 114.554 -0.806 0.000 2.791 22 T HA 0.453 4.803 4.350 0.001 0.000 0.288 22 T C 0.168 174.337 174.700 -0.884 0.000 0.999 22 T CA -0.568 61.179 62.100 -0.587 0.000 0.952 22 T CB 1.061 69.750 68.868 -0.298 0.000 0.938 22 T HN 0.881 nan 8.240 nan 0.000 0.444 23 G N 1.811 110.246 108.800 -0.608 0.000 2.403 23 G HA2 0.417 4.378 3.960 0.001 0.000 0.259 23 G HA3 0.417 4.378 3.960 0.001 0.000 0.259 23 G C 0.156 175.105 174.900 0.082 0.000 1.244 23 G CA -0.594 44.280 45.100 -0.378 0.000 0.849 23 G HN 0.698 nan 8.290 nan 0.000 0.532 24 K N 1.528 122.094 120.400 0.276 0.000 2.676 24 K HA 0.068 4.389 4.320 0.001 0.000 0.205 24 K C -0.548 176.411 176.600 0.599 0.000 1.084 24 K CA -0.618 55.867 56.287 0.330 0.000 1.057 24 K CB 0.821 33.437 32.500 0.194 0.000 0.791 24 K HN 0.516 nan 8.250 nan 0.000 0.484 25 W N 3.763 125.356 121.300 0.487 0.000 1.864 25 W HA 0.155 4.816 4.660 0.001 0.000 0.425 25 W C 0.005 176.802 176.519 0.464 0.000 0.791 25 W CA -1.080 56.519 57.345 0.424 0.000 1.650 25 W CB -0.551 29.035 29.460 0.210 0.000 1.791 25 W HN -0.007 nan 8.180 nan 0.000 0.266 26 S N 1.470 117.487 115.700 0.528 0.000 2.651 26 S HA 0.210 4.680 4.470 0.001 0.000 0.291 26 S C 0.877 175.331 174.600 -0.243 0.000 1.141 26 S CA -0.595 57.661 58.200 0.093 0.000 1.027 26 S CB 1.988 65.230 63.200 0.071 0.000 1.043 26 S HN 0.564 nan 8.310 nan 0.000 0.530 27 Q N 0.625 119.867 119.800 -0.931 0.000 2.224 27 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 27 Q C 1.434 177.245 176.000 -0.316 0.000 0.970 27 Q CA 1.722 56.899 55.803 -1.042 0.000 0.865 27 Q CB -0.552 27.562 28.738 -1.040 0.000 0.922 27 Q HN 0.929 nan 8.270 nan 0.000 0.445 28 T N 0.106 114.535 114.554 -0.208 0.000 2.777 28 T HA -0.080 4.271 4.350 0.001 0.000 0.266 28 T C 1.690 176.325 174.700 -0.109 0.000 1.040 28 T CA 1.211 63.242 62.100 -0.115 0.000 1.141 28 T CB -0.193 68.624 68.868 -0.085 0.000 0.868 28 T HN 0.423 nan 8.240 nan 0.000 0.444 29 A N 0.433 123.198 122.820 -0.093 0.000 1.975 29 A HA 0.299 4.619 4.320 0.001 0.000 0.215 29 A C 0.607 177.864 177.584 -0.546 0.000 1.170 29 A CA 0.538 52.402 52.037 -0.288 0.000 0.656 29 A CB -0.140 18.739 19.000 -0.202 0.000 0.821 29 A HN 0.478 nan 8.150 nan 0.000 0.449 30 F N -0.358 119.680 119.950 0.147 0.000 2.660 30 F HA 0.312 4.840 4.527 0.001 0.000 0.352 30 F C -1.792 174.222 175.800 0.357 0.000 1.257 30 F CA -1.789 56.411 58.000 0.332 0.000 1.200 30 F CB 1.577 40.965 39.000 0.645 0.000 1.473 30 F HN 0.059 nan 8.300 nan 0.000 0.561 31 P HA -0.172 nan 4.420 nan 0.000 0.221 31 P C 0.382 177.889 177.300 0.346 0.000 1.150 31 P CA 0.711 63.967 63.100 0.260 0.000 0.800 31 P CB 0.364 32.158 31.700 0.156 0.000 0.787 32 K N 1.518 122.179 120.400 0.435 0.000 2.453 32 K HA -0.070 4.250 4.320 0.001 0.000 0.280 32 K C 0.380 177.174 176.600 0.323 0.000 1.045 32 K CA 0.332 56.767 56.287 0.247 0.000 1.059 32 K CB -0.372 32.098 32.500 -0.050 0.000 0.901 32 K HN 0.030 nan 8.250 nan 0.000 0.475 33 Q N 1.158 121.101 119.800 0.239 0.000 2.461 33 Q HA -0.318 4.022 4.340 0.001 0.000 0.264 33 Q C -0.866 175.311 176.000 0.296 0.000 1.085 33 Q CA 0.783 56.743 55.803 0.261 0.000 1.006 33 Q CB -1.918 26.990 28.738 0.283 0.000 1.437 33 Q HN 0.600 nan 8.270 nan 0.000 0.514 34 Y N 1.568 121.930 120.300 0.103 0.000 2.745 34 Y HA 0.073 4.623 4.550 0.001 0.000 0.335 34 Y C -1.830 173.903 175.900 -0.279 0.000 1.212 34 Y CA -1.505 56.538 58.100 -0.095 0.000 1.535 34 Y CB 0.739 39.142 38.460 -0.095 0.000 1.220 34 Y HN -0.023 nan 8.280 nan 0.000 0.531 35 P HA 0.040 nan 4.420 nan 0.000 0.269 35 P C -0.153 176.654 177.300 -0.822 0.000 1.252 35 P CA 0.543 63.178 63.100 -0.775 0.000 0.780 35 P CB 0.571 31.800 31.700 -0.785 0.000 0.829 36 L N 3.127 123.908 121.223 -0.737 0.000 2.575 36 L HA 0.281 4.622 4.340 0.001 0.000 0.228 36 L C 0.139 176.752 176.870 -0.428 0.000 1.075 36 L CA 0.238 54.735 54.840 -0.571 0.000 0.867 36 L CB -0.042 41.700 42.059 -0.528 0.000 1.097 36 L HN 0.327 nan 8.230 nan 0.000 0.485 37 F N -3.746 116.139 119.950 -0.109 0.000 2.703 37 F HA 0.485 5.012 4.527 0.001 0.000 0.308 37 F C -0.159 175.597 175.800 -0.073 0.000 1.126 37 F CA -2.130 55.823 58.000 -0.079 0.000 0.959 37 F CB 0.697 39.670 39.000 -0.045 0.000 1.297 37 F HN -0.136 nan 8.300 nan 0.000 0.441 38 R N 0.304 120.928 120.500 0.208 0.000 3.188 38 R HA -0.124 4.217 4.340 0.001 0.000 0.247 38 R C -2.711 173.620 176.300 0.051 0.000 0.918 38 R CA 0.572 56.742 56.100 0.116 0.000 0.629 38 R CB -2.037 28.348 30.300 0.141 0.000 1.087 38 R HN 0.650 nan 8.270 nan 0.000 0.462 39 P HA 0.522 nan 4.420 nan 0.000 0.288 39 P C -2.809 174.408 177.300 -0.138 0.000 1.300 39 P CA -2.244 60.831 63.100 -0.043 0.000 0.910 39 P CB 1.600 33.271 31.700 -0.049 0.000 1.256 40 P HA 0.215 nan 4.420 nan 0.000 0.276 40 P C -0.487 176.555 177.300 -0.430 0.000 1.244 40 P CA -0.230 62.698 63.100 -0.287 0.000 0.801 40 P CB 0.168 31.767 31.700 -0.167 0.000 1.006 41 A N 2.557 124.901 122.820 -0.793 0.000 2.567 41 A HA 0.310 4.631 4.320 0.001 0.000 0.240 41 A C 0.372 177.582 177.584 -0.623 0.000 1.053 41 A CA 0.753 52.070 52.037 -1.199 0.000 0.755 41 A CB -0.685 16.859 19.000 -2.426 0.000 0.978 41 A HN 0.630 nan 8.150 nan 0.000 0.507 42 Q N 0.795 120.379 119.800 -0.361 0.000 2.832 42 Q HA 0.595 4.935 4.340 0.001 0.000 0.329 42 Q C -1.788 174.101 176.000 -0.184 0.000 0.816 42 Q CA -0.974 54.754 55.803 -0.126 0.000 0.804 42 Q CB 0.821 29.555 28.738 -0.006 0.000 1.376 42 Q HN 0.654 nan 8.270 nan 0.000 0.503 43 W N 1.008 122.427 121.300 0.199 0.000 2.864 43 W HA 0.626 5.286 4.660 0.001 0.000 0.343 43 W C 0.055 176.619 176.519 0.075 0.000 1.109 43 W CA -0.396 57.055 57.345 0.176 0.000 1.192 43 W CB 2.084 31.691 29.460 0.245 0.000 1.426 43 W HN 0.808 nan 8.180 nan 0.000 0.529 44 S N 0.254 116.105 115.700 0.251 0.000 2.652 44 S HA 0.544 5.014 4.470 0.001 0.000 0.267 44 S C 0.267 174.954 174.600 0.145 0.000 1.201 44 S CA -0.719 57.536 58.200 0.092 0.000 0.996 44 S CB 0.500 63.611 63.200 -0.148 0.000 1.054 44 S HN 0.356 nan 8.310 nan 0.000 0.561 45 S N 0.187 115.983 115.700 0.159 0.000 2.584 45 S HA 0.249 4.720 4.470 0.001 0.000 0.270 45 S C -0.079 174.667 174.600 0.243 0.000 1.346 45 S CA -0.626 57.687 58.200 0.189 0.000 1.018 45 S CB -0.085 63.246 63.200 0.218 0.000 0.899 45 S HN 0.627 nan 8.310 nan 0.000 0.542 46 L N 2.973 124.270 121.223 0.124 0.000 2.275 46 L HA 0.648 4.989 4.340 0.001 0.000 0.288 46 L C -1.169 175.763 176.870 0.103 0.000 1.046 46 L CA -0.707 54.188 54.840 0.092 0.000 0.805 46 L CB 0.842 42.838 42.059 -0.105 0.000 1.193 46 L HN 0.530 nan 8.230 nan 0.000 0.426 47 L N 5.309 126.571 121.223 0.066 0.000 2.385 47 L HA 0.963 5.304 4.340 0.001 0.000 0.273 47 L C -0.326 176.409 176.870 -0.224 0.000 0.990 47 L CA 0.163 54.892 54.840 -0.184 0.000 0.821 47 L CB 1.711 43.469 42.059 -0.500 0.000 1.279 47 L HN 0.668 nan 8.230 nan 0.000 0.412 48 G N 2.603 111.041 108.800 -0.603 0.000 2.663 48 G HA2 0.904 4.864 3.960 0.001 0.000 0.299 48 G HA3 0.904 4.864 3.960 0.001 0.000 0.299 48 G C -2.117 172.053 174.900 -1.217 0.000 1.372 48 G CA -0.151 44.453 45.100 -0.828 0.000 0.781 48 G HN 1.032 nan 8.290 nan 0.000 0.491 49 A N -1.520 120.907 122.820 -0.655 0.000 2.612 49 A HA 0.934 5.255 4.320 0.001 0.000 0.293 49 A C -0.621 177.177 177.584 0.356 0.000 1.075 49 A CA 0.107 52.033 52.037 -0.184 0.000 0.680 49 A CB 1.225 20.155 19.000 -0.117 0.000 1.279 49 A HN 2.333 nan 8.150 nan 0.000 0.411 50 A N 1.063 124.096 122.820 0.355 0.000 2.276 50 A HA 0.821 5.142 4.320 0.001 0.000 0.316 50 A C -0.252 177.521 177.584 0.315 0.000 1.229 50 A CA 0.192 52.424 52.037 0.325 0.000 0.851 50 A CB -0.155 19.016 19.000 0.284 0.000 1.165 50 A HN 1.995 nan 8.150 nan 0.000 0.513 51 H N -0.322 118.898 119.070 0.251 0.000 2.984 51 H HA 0.804 5.360 4.556 0.001 0.000 0.277 51 H C -0.213 175.315 175.328 0.333 0.000 1.502 51 H CA -0.243 55.984 56.048 0.298 0.000 1.195 51 H CB 0.797 30.728 29.762 0.281 0.000 1.866 51 H HN 0.636 nan 8.280 nan 0.000 0.594 52 S N -0.527 115.437 115.700 0.441 0.000 2.739 52 S HA 0.278 4.748 4.470 0.001 0.000 0.306 52 S C 0.938 175.699 174.600 0.268 0.000 1.115 52 S CA -0.252 58.067 58.200 0.199 0.000 0.985 52 S CB 1.235 64.492 63.200 0.095 0.000 1.133 52 S HN 1.080 nan 8.310 nan 0.000 0.541 53 S N -0.325 115.447 115.700 0.121 0.000 2.500 53 S HA -0.115 4.356 4.470 0.001 0.000 0.239 53 S C 0.736 175.403 174.600 0.111 0.000 0.989 53 S CA 0.996 59.258 58.200 0.103 0.000 0.951 53 S CB -0.705 62.513 63.200 0.031 0.000 0.759 53 S HN 0.712 nan 8.310 nan 0.000 0.523 54 D N -0.122 120.364 120.400 0.143 0.000 2.348 54 D HA 0.075 4.716 4.640 0.001 0.000 0.216 54 D C -0.062 176.340 176.300 0.169 0.000 0.970 54 D CA 0.685 54.761 54.000 0.126 0.000 0.889 54 D CB -0.016 40.857 40.800 0.121 0.000 0.912 54 D HN 0.605 nan 8.370 nan 0.000 0.524 55 Y N 0.311 120.662 120.300 0.085 0.000 2.429 55 Y HA 0.402 4.952 4.550 0.001 0.000 0.342 55 Y C -0.864 174.969 175.900 -0.112 0.000 1.004 55 Y CA -1.310 56.775 58.100 -0.024 0.000 1.075 55 Y CB 1.906 40.322 38.460 -0.074 0.000 1.214 55 Y HN -0.348 nan 8.280 nan 0.000 0.455 56 S N 7.035 122.055 115.700 -1.134 0.000 2.647 56 S HA 0.284 4.755 4.470 0.001 0.000 0.300 56 S C 0.341 174.218 174.600 -1.204 0.000 1.129 56 S CA -0.753 56.907 58.200 -0.901 0.000 1.029 56 S CB 0.907 63.848 63.200 -0.432 0.000 1.007 56 S HN 1.057 nan 8.310 nan 0.000 0.484 57 M N 4.981 124.050 119.600 -0.884 0.000 2.236 57 M HA 0.275 4.755 4.480 0.001 0.000 0.266 57 M C -0.103 176.170 176.300 -0.043 0.000 1.070 57 M CA 0.851 55.933 55.300 -0.363 0.000 1.137 57 M CB 0.145 32.734 32.600 -0.019 0.000 1.378 57 M HN 0.797 nan 8.290 nan 0.000 0.426 58 W N -0.702 120.448 121.300 -0.250 0.000 3.161 58 W HA 0.551 5.212 4.660 0.001 0.000 0.314 58 W C -2.123 174.322 176.519 -0.124 0.000 1.245 58 W CA -1.045 56.207 57.345 -0.156 0.000 1.191 58 W CB 0.515 29.899 29.460 -0.126 0.000 1.392 58 W HN -0.004 nan 8.180 nan 0.000 0.568 59 R N 2.449 122.962 120.500 0.022 0.000 2.561 59 R HA 0.292 4.632 4.340 0.001 0.000 0.266 59 R C -0.909 175.429 176.300 0.064 0.000 1.091 59 R CA -0.795 55.180 56.100 -0.209 0.000 0.927 59 R CB 2.419 32.604 30.300 -0.192 0.000 1.240 59 R HN 0.560 nan 8.270 nan 0.000 0.449 60 K N 2.906 123.316 120.400 0.017 0.000 2.489 60 K HA -0.070 4.251 4.320 0.001 0.000 0.278 60 K C -0.405 176.242 176.600 0.078 0.000 1.000 60 K CA 0.630 57.018 56.287 0.169 0.000 1.012 60 K CB 0.248 32.850 32.500 0.170 0.000 0.903 60 K HN 0.766 nan 8.250 nan 0.000 0.485 61 N N 1.711 120.460 118.700 0.083 0.000 2.782 61 N HA -0.173 4.567 4.740 0.001 0.000 0.251 61 N C -1.190 174.262 175.510 -0.096 0.000 1.101 61 N CA 1.004 54.047 53.050 -0.012 0.000 0.764 61 N CB -0.604 37.873 38.487 -0.016 0.000 1.122 61 N HN 0.623 nan 8.380 nan 0.000 0.561 62 Q N -0.401 119.362 119.800 -0.062 0.000 2.413 62 Q HA 0.400 4.740 4.340 0.001 0.000 0.276 62 Q C -0.281 175.676 176.000 -0.072 0.000 1.099 62 Q CA -0.534 55.204 55.803 -0.108 0.000 0.814 62 Q CB 0.986 29.712 28.738 -0.021 0.000 1.379 62 Q HN 0.185 nan 8.270 nan 0.000 0.436 63 Y N -0.056 120.283 120.300 0.064 0.000 2.411 63 Y HA 0.194 4.745 4.550 0.001 0.000 0.333 63 Y C 1.046 176.984 175.900 0.064 0.000 1.186 63 Y CA -0.600 57.539 58.100 0.066 0.000 1.381 63 Y CB 0.563 39.049 38.460 0.042 0.000 1.273 63 Y HN 0.267 nan 8.280 nan 0.000 0.546 64 V N 0.387 120.441 119.914 0.233 0.000 2.834 64 V HA 0.436 4.556 4.120 0.001 0.000 0.301 64 V C 0.289 176.444 176.094 0.100 0.000 1.066 64 V CA -1.062 61.319 62.300 0.134 0.000 1.052 64 V CB 1.061 32.933 31.823 0.081 0.000 1.021 64 V HN 0.829 nan 8.190 nan 0.000 0.480 65 S N 2.309 118.042 115.700 0.055 0.000 2.600 65 S HA 0.206 4.677 4.470 0.001 0.000 0.265 65 S C 0.801 175.417 174.600 0.025 0.000 1.325 65 S CA 0.315 58.535 58.200 0.034 0.000 1.002 65 S CB 0.007 63.219 63.200 0.021 0.000 0.921 65 S HN 0.827 nan 8.310 nan 0.000 0.554 66 N N 1.100 119.810 118.700 0.016 0.000 2.149 66 N HA -0.098 4.642 4.740 0.001 0.000 0.188 66 N C 1.902 177.425 175.510 0.021 0.000 1.019 66 N CA 0.993 54.052 53.050 0.015 0.000 0.857 66 N CB -0.551 37.941 38.487 0.008 0.000 0.997 66 N HN 0.835 nan 8.380 nan 0.000 0.426 67 G N 1.451 110.258 108.800 0.012 0.000 2.421 67 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 67 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 67 G C 1.433 176.349 174.900 0.026 0.000 1.171 67 G CA 0.341 45.446 45.100 0.009 0.000 0.775 67 G HN 0.164 nan 8.290 nan 0.000 0.543 68 L N 0.707 121.934 121.223 0.005 0.000 2.141 68 L HA 0.145 4.486 4.340 0.001 0.000 0.209 68 L C 2.656 179.535 176.870 0.015 0.000 1.094 68 L CA 1.849 56.687 54.840 -0.005 0.000 0.763 68 L CB -0.583 41.434 42.059 -0.070 0.000 0.908 68 L HN 0.266 nan 8.230 nan 0.000 0.437 69 R N -0.532 119.982 120.500 0.022 0.000 2.073 69 R HA -0.176 4.164 4.340 0.001 0.000 0.234 69 R C 1.803 178.127 176.300 0.040 0.000 1.134 69 R CA 1.937 58.055 56.100 0.029 0.000 0.952 69 R CB -0.312 30.007 30.300 0.033 0.000 0.850 69 R HN 0.400 nan 8.270 nan 0.000 0.433 70 D N -0.227 120.210 120.400 0.062 0.000 2.144 70 D HA -0.175 4.466 4.640 0.001 0.000 0.199 70 D C 1.576 177.943 176.300 0.112 0.000 0.984 70 D CA 0.990 55.036 54.000 0.077 0.000 0.834 70 D CB -0.268 40.588 40.800 0.092 0.000 0.955 70 D HN 0.201 nan 8.370 nan 0.000 0.465 71 F N 1.625 121.555 119.950 -0.034 0.000 2.128 71 F HA 0.007 4.534 4.527 0.001 0.000 0.295 71 F C 2.254 178.026 175.800 -0.046 0.000 1.100 71 F CA 1.143 59.119 58.000 -0.039 0.000 1.260 71 F CB -0.325 38.632 39.000 -0.072 0.000 1.009 71 F HN -0.081 nan 8.300 nan 0.000 0.476 72 A N -0.382 122.409 122.820 -0.048 0.000 1.969 72 A HA -0.141 4.179 4.320 0.001 0.000 0.218 72 A C 2.071 179.614 177.584 -0.068 0.000 1.169 72 A CA 1.819 53.794 52.037 -0.103 0.000 0.635 72 A CB -0.621 18.334 19.000 -0.076 0.000 0.810 72 A HN 0.550 nan 8.150 nan 0.000 0.445 73 E N -1.386 118.783 120.200 -0.052 0.000 2.216 73 E HA 0.060 4.411 4.350 0.001 0.000 0.192 73 E C 1.321 177.879 176.600 -0.070 0.000 0.973 73 E CA 0.398 56.766 56.400 -0.054 0.000 0.851 73 E CB 0.189 29.873 29.700 -0.026 0.000 0.804 73 E HN 0.498 nan 8.360 nan 0.000 0.477 74 R N -0.983 119.476 120.500 -0.069 0.000 2.549 74 R HA 0.180 4.521 4.340 0.001 0.000 0.361 74 R C 0.596 176.849 176.300 -0.078 0.000 0.969 74 R CA 0.423 56.488 56.100 -0.058 0.000 1.158 74 R CB 1.612 31.902 30.300 -0.017 0.000 1.456 74 R HN 0.177 nan 8.270 nan 0.000 0.540 75 G N 1.793 110.481 108.800 -0.186 0.000 2.155 75 G HA2 -0.275 3.685 3.960 0.001 0.000 0.257 75 G HA3 -0.275 3.685 3.960 0.001 0.000 0.257 75 G C -0.164 174.765 174.900 0.049 0.000 0.983 75 G CA 0.101 45.038 45.100 -0.270 0.000 0.676 75 G HN 0.271 nan 8.290 nan 0.000 0.528 76 E N 0.041 120.326 120.200 0.142 0.000 2.217 76 E HA 0.477 4.828 4.350 0.001 0.000 0.279 76 E C 1.037 177.879 176.600 0.402 0.000 1.068 76 E CA 0.425 56.961 56.400 0.228 0.000 0.882 76 E CB 1.233 31.025 29.700 0.153 0.000 1.039 76 E HN 0.502 nan 8.360 nan 0.000 0.418 77 A N 4.709 127.754 122.820 0.374 0.000 2.303 77 A HA 0.008 4.328 4.320 0.001 0.000 0.217 77 A C 1.586 179.239 177.584 0.115 0.000 1.205 77 A CA -0.452 51.706 52.037 0.202 0.000 0.875 77 A CB -0.137 18.928 19.000 0.108 0.000 0.910 77 A HN 0.836 nan 8.150 nan 0.000 0.501 78 W N 1.093 122.401 121.300 0.013 0.000 2.355 78 W HA -0.253 4.408 4.660 0.001 0.000 0.309 78 W C 2.095 178.597 176.519 -0.029 0.000 1.206 78 W CA 2.051 59.387 57.345 -0.014 0.000 1.284 78 W CB -0.211 29.249 29.460 0.000 0.000 1.145 78 W HN 0.419 nan 8.180 nan 0.000 0.502 79 A N 0.517 123.387 122.820 0.084 0.000 1.902 79 A HA -0.235 4.086 4.320 0.001 0.000 0.217 79 A C 1.880 179.388 177.584 -0.126 0.000 1.181 79 A CA 1.748 53.767 52.037 -0.029 0.000 0.623 79 A CB -1.182 17.850 19.000 0.054 0.000 0.818 79 A HN 0.328 nan 8.150 nan 0.000 0.443 80 L N -0.584 120.571 121.223 -0.114 0.000 2.093 80 L HA -0.078 4.262 4.340 0.001 0.000 0.208 80 L C 2.417 179.140 176.870 -0.245 0.000 1.085 80 L CA 1.967 56.708 54.840 -0.166 0.000 0.755 80 L CB -0.567 41.356 42.059 -0.227 0.000 0.904 80 L HN 0.440 nan 8.230 nan 0.000 0.435 81 M N -1.032 118.379 119.600 -0.314 0.000 2.159 81 M HA -0.170 4.311 4.480 0.001 0.000 0.263 81 M C 2.018 178.064 176.300 -0.423 0.000 1.063 81 M CA 1.392 56.463 55.300 -0.381 0.000 1.110 81 M CB -0.329 32.010 32.600 -0.434 0.000 1.374 81 M HN 0.081 nan 8.290 nan 0.000 0.411 82 K N 0.535 120.642 120.400 -0.487 0.000 2.097 82 K HA -0.100 4.220 4.320 0.001 0.000 0.205 82 K C 1.687 178.134 176.600 -0.254 0.000 1.050 82 K CA 1.287 57.327 56.287 -0.411 0.000 0.938 82 K CB -0.416 31.843 32.500 -0.403 0.000 0.718 82 K HN 0.521 nan 8.250 nan 0.000 0.442 83 E N 0.656 120.734 120.200 -0.203 0.000 2.072 83 E HA -0.096 4.255 4.350 0.001 0.000 0.191 83 E C 2.147 178.641 176.600 -0.177 0.000 0.985 83 E CA 0.816 57.139 56.400 -0.128 0.000 0.801 83 E CB -0.154 29.512 29.700 -0.057 0.000 0.750 83 E HN 0.234 nan 8.360 nan 0.000 0.452 84 I N 1.127 121.541 120.570 -0.260 0.000 2.226 84 I HA -0.259 3.911 4.170 0.001 0.000 0.245 84 I C 2.646 178.539 176.117 -0.373 0.000 1.100 84 I CA 1.136 62.173 61.300 -0.438 0.000 1.374 84 I CB -0.257 37.491 38.000 -0.420 0.000 1.057 84 I HN 0.146 nan 8.210 nan 0.000 0.413 85 E N 1.326 121.353 120.200 -0.289 0.000 2.077 85 E HA -0.238 4.112 4.350 0.001 0.000 0.193 85 E C 2.290 178.780 176.600 -0.183 0.000 0.989 85 E CA 1.323 57.584 56.400 -0.233 0.000 0.800 85 E CB -0.006 29.556 29.700 -0.231 0.000 0.746 85 E HN 0.485 nan 8.360 nan 0.000 0.452 86 A N 1.038 123.758 122.820 -0.167 0.000 1.930 86 A HA -0.058 4.263 4.320 0.001 0.000 0.217 86 A C 2.339 179.864 177.584 -0.098 0.000 1.175 86 A CA 1.596 53.566 52.037 -0.112 0.000 0.627 86 A CB -0.591 18.356 19.000 -0.089 0.000 0.815 86 A HN 0.400 nan 8.150 nan 0.000 0.443 87 A N -0.407 122.330 122.820 -0.139 0.000 1.898 87 A HA 0.142 4.462 4.320 0.001 0.000 0.216 87 A C 2.385 179.907 177.584 -0.105 0.000 1.181 87 A CA 1.827 53.799 52.037 -0.109 0.000 0.620 87 A CB -1.312 17.563 19.000 -0.210 0.000 0.819 87 A HN 0.696 nan 8.150 nan 0.000 0.442 88 G N -1.079 107.623 108.800 -0.163 0.000 2.422 88 G HA2 -0.015 3.945 3.960 0.001 0.000 0.218 88 G HA3 -0.015 3.945 3.960 0.001 0.000 0.218 88 G C 1.472 176.338 174.900 -0.058 0.000 1.146 88 G CA 1.735 46.767 45.100 -0.112 0.000 0.769 88 G HN 0.709 nan 8.290 nan 0.000 0.547 89 E N 0.652 120.813 120.200 -0.064 0.000 2.152 89 E HA 0.324 4.674 4.350 0.001 0.000 0.192 89 E C 2.546 179.135 176.600 -0.019 0.000 0.983 89 E CA 1.547 57.924 56.400 -0.038 0.000 0.818 89 E CB -0.567 29.105 29.700 -0.046 0.000 0.758 89 E HN 0.585 nan 8.360 nan 0.000 0.467 90 A N -0.420 122.389 122.820 -0.018 0.000 1.903 90 A HA 0.381 4.701 4.320 0.001 0.000 0.213 90 A C 2.076 179.669 177.584 0.015 0.000 1.185 90 A CA 1.248 53.284 52.037 -0.001 0.000 0.628 90 A CB 0.197 19.198 19.000 0.000 0.000 0.830 90 A HN 0.404 nan 8.150 nan 0.000 0.446 91 L N -1.632 119.606 121.223 0.025 0.000 3.069 91 L HA 0.155 4.495 4.340 0.001 0.000 0.271 91 L C -0.165 176.747 176.870 0.071 0.000 1.201 91 L CA -0.208 54.660 54.840 0.048 0.000 1.015 91 L CB 0.458 42.555 42.059 0.064 0.000 1.371 91 L HN 0.296 nan 8.230 nan 0.000 0.574 92 Q N -0.164 119.672 119.800 0.060 0.000 2.435 92 Q HA -0.221 4.119 4.340 0.001 0.000 0.286 92 Q C 1.199 177.330 176.000 0.218 0.000 1.229 92 Q CA 0.986 56.848 55.803 0.099 0.000 0.884 92 Q CB -2.200 26.601 28.738 0.104 0.000 1.245 92 Q HN 0.619 nan 8.270 nan 0.000 0.488 93 S N -3.261 112.538 115.700 0.165 0.000 2.556 93 S HA 0.390 4.861 4.470 0.001 0.000 0.216 93 S C 0.549 175.289 174.600 0.234 0.000 0.970 93 S CA -0.001 58.361 58.200 0.271 0.000 0.912 93 S CB 0.762 64.099 63.200 0.228 0.000 0.790 93 S HN 0.146 nan 8.310 nan 0.000 0.504 94 V N 1.812 121.693 119.914 -0.056 0.000 2.531 94 V HA 0.360 4.480 4.120 0.001 0.000 0.301 94 V C 0.842 176.701 176.094 -0.392 0.000 1.034 94 V CA -0.826 61.357 62.300 -0.196 0.000 0.865 94 V CB 1.440 33.106 31.823 -0.261 0.000 0.995 94 V HN 0.474 nan 8.190 nan 0.000 0.424 95 H N 4.074 122.818 119.070 -0.543 0.000 2.306 95 H HA 0.178 4.734 4.556 0.001 0.000 0.307 95 H C 0.534 175.757 175.328 -0.174 0.000 1.061 95 H CA 1.190 56.986 56.048 -0.420 0.000 1.359 95 H CB 0.767 30.403 29.762 -0.210 0.000 1.407 95 H HN 0.803 nan 8.280 nan 0.000 0.517 96 E N 0.167 120.271 120.200 -0.160 0.000 2.388 96 E HA 0.362 4.712 4.350 0.001 0.000 0.280 96 E C -1.361 175.195 176.600 -0.074 0.000 1.019 96 E CA -0.838 55.452 56.400 -0.182 0.000 0.806 96 E CB 2.083 31.609 29.700 -0.290 0.000 1.246 96 E HN 0.080 nan 8.360 nan 0.000 0.443 97 V N -0.059 119.791 119.914 -0.107 0.000 2.532 97 V HA 0.862 4.982 4.120 0.001 0.000 0.295 97 V C -0.437 175.629 176.094 -0.046 0.000 1.041 97 V CA -0.575 61.626 62.300 -0.165 0.000 0.926 97 V CB 0.251 31.948 31.823 -0.210 0.000 0.992 97 V HN 0.699 nan 8.190 nan 0.000 0.457 98 F N 1.457 121.376 119.950 -0.051 0.000 2.613 98 F HA 0.988 5.516 4.527 0.001 0.000 0.314 98 F C -0.284 175.496 175.800 -0.034 0.000 1.075 98 F CA -0.561 57.414 58.000 -0.043 0.000 0.945 98 F CB 1.575 40.554 39.000 -0.035 0.000 1.310 98 F HN 0.854 nan 8.300 nan 0.000 0.467 99 S N 0.895 116.739 115.700 0.239 0.000 2.570 99 S HA 0.952 5.423 4.470 0.001 0.000 0.270 99 S C -1.432 173.256 174.600 0.146 0.000 1.149 99 S CA -0.391 57.894 58.200 0.142 0.000 0.837 99 S CB 1.374 64.602 63.200 0.046 0.000 1.124 99 S HN 1.740 nan 8.310 nan 0.000 0.465 100 A N 1.307 124.189 122.820 0.104 0.000 2.435 100 A HA 0.929 5.249 4.320 0.001 0.000 0.304 100 A C -3.193 174.430 177.584 0.065 0.000 1.064 100 A CA -2.157 49.920 52.037 0.067 0.000 0.727 100 A CB 0.745 19.766 19.000 0.034 0.000 1.284 100 A HN 0.600 nan 8.150 nan 0.000 0.415 101 P HA 0.258 nan 4.420 nan 0.000 0.267 101 P C 0.030 177.384 177.300 0.090 0.000 1.200 101 P CA 0.380 63.526 63.100 0.077 0.000 0.772 101 P CB 0.586 32.328 31.700 0.069 0.000 0.855 102 A N 2.981 125.866 122.820 0.108 0.000 2.425 102 A HA 0.230 4.550 4.320 0.001 0.000 0.242 102 A C -0.128 177.558 177.584 0.170 0.000 1.077 102 A CA -0.138 51.984 52.037 0.142 0.000 0.781 102 A CB -0.038 19.048 19.000 0.143 0.000 1.020 102 A HN 0.384 nan 8.150 nan 0.000 0.494 103 V N 4.487 124.555 119.914 0.256 0.000 2.348 103 V HA 0.239 4.359 4.120 0.001 0.000 0.270 103 V C -1.371 174.911 176.094 0.313 0.000 1.037 103 V CA -0.795 61.681 62.300 0.293 0.000 0.872 103 V CB 1.304 33.355 31.823 0.378 0.000 1.002 103 V HN 0.884 nan 8.190 nan 0.000 0.464 104 P HA 0.016 nan 4.420 nan 0.000 0.252 104 P C 0.199 177.568 177.300 0.115 0.000 1.265 104 P CA 0.487 63.670 63.100 0.138 0.000 0.775 104 P CB 0.288 32.045 31.700 0.095 0.000 1.128 105 S N -3.300 112.509 115.700 0.181 0.000 2.638 105 S HA 0.575 5.045 4.470 0.001 0.000 0.274 105 S C 1.365 176.101 174.600 0.227 0.000 1.157 105 S CA -0.237 58.037 58.200 0.123 0.000 0.826 105 S CB 0.910 64.175 63.200 0.109 0.000 1.139 105 S HN -0.040 nan 8.310 nan 0.000 0.474 106 G N 0.871 109.731 108.800 0.100 0.000 2.442 106 G HA2 0.157 4.118 3.960 0.001 0.000 0.219 106 G HA3 0.157 4.118 3.960 0.001 0.000 0.219 106 G C 0.689 175.915 174.900 0.543 0.000 1.141 106 G CA 1.349 46.575 45.100 0.210 0.000 0.763 106 G HN 1.327 nan 8.290 nan 0.000 0.554 107 T N -2.949 111.810 114.554 0.342 0.000 2.885 107 T HA 0.697 5.048 4.350 0.001 0.000 0.285 107 T C -0.156 174.672 174.700 0.213 0.000 1.019 107 T CA 0.052 62.321 62.100 0.281 0.000 1.010 107 T CB 2.570 71.546 68.868 0.181 0.000 1.022 107 T HN 1.320 nan 8.240 nan 0.000 0.466 108 G N 0.880 109.767 108.800 0.145 0.000 2.356 108 G HA2 0.422 4.383 3.960 0.001 0.000 0.300 108 G HA3 0.422 4.383 3.960 0.001 0.000 0.300 108 G C -2.168 172.769 174.900 0.062 0.000 1.331 108 G CA -0.944 44.222 45.100 0.111 0.000 0.905 108 G HN 0.870 nan 8.290 nan 0.000 0.587 109 Q N -1.191 118.647 119.800 0.064 0.000 2.451 109 Q HA 0.801 5.142 4.340 0.001 0.000 0.281 109 Q C -1.034 175.020 176.000 0.090 0.000 1.099 109 Q CA -0.895 54.938 55.803 0.050 0.000 0.806 109 Q CB 2.810 31.557 28.738 0.014 0.000 1.419 109 Q HN 0.721 nan 8.270 nan 0.000 0.427 110 T N -0.013 114.605 114.554 0.108 0.000 2.889 110 T HA 0.631 4.981 4.350 0.001 0.000 0.315 110 T C -1.661 173.078 174.700 0.065 0.000 1.291 110 T CA -0.326 61.829 62.100 0.092 0.000 1.028 110 T CB 1.546 70.480 68.868 0.110 0.000 1.235 110 T HN 0.722 nan 8.240 nan 0.000 0.491 111 S N 1.461 117.180 115.700 0.032 0.000 2.651 111 S HA 1.005 5.475 4.470 0.001 0.000 0.279 111 S C -0.888 173.704 174.600 -0.013 0.000 1.148 111 S CA -0.381 57.818 58.200 -0.002 0.000 0.837 111 S CB 1.592 64.786 63.200 -0.010 0.000 1.138 111 S HN 1.536 nan 8.310 nan 0.000 0.478 112 A N -0.491 122.295 122.820 -0.056 0.000 2.599 112 A HA 0.925 5.246 4.320 0.001 0.000 0.290 112 A C -0.746 176.757 177.584 -0.135 0.000 1.101 112 A CA -0.184 51.814 52.037 -0.064 0.000 0.674 112 A CB 0.557 19.544 19.000 -0.021 0.000 1.277 112 A HN 1.693 nan 8.150 nan 0.000 0.419 113 E N -0.255 119.871 120.200 -0.123 0.000 2.212 113 E HA 0.735 5.085 4.350 0.001 0.000 0.268 113 E C -0.877 175.605 176.600 -0.196 0.000 0.902 113 E CA -0.082 56.235 56.400 -0.139 0.000 0.779 113 E CB 1.403 31.055 29.700 -0.079 0.000 1.172 113 E HN 2.026 nan 8.360 nan 0.000 0.409 114 L N -2.116 118.972 121.223 -0.225 0.000 2.341 114 L HA 0.886 5.226 4.340 0.001 0.000 0.254 114 L C -0.342 176.476 176.870 -0.088 0.000 1.040 114 L CA -1.054 53.654 54.840 -0.221 0.000 0.837 114 L CB 2.418 44.148 42.059 -0.549 0.000 1.425 114 L HN 0.626 nan 8.230 nan 0.000 0.414 115 E N 0.451 120.628 120.200 -0.039 0.000 2.256 115 E HA 0.712 5.062 4.350 0.001 0.000 0.268 115 E C -1.578 175.090 176.600 0.113 0.000 0.877 115 E CA -0.938 55.466 56.400 0.007 0.000 0.757 115 E CB 2.509 32.219 29.700 0.015 0.000 1.183 115 E HN 0.766 nan 8.360 nan 0.000 0.418 116 V N 0.881 120.782 119.914 -0.022 0.000 3.046 116 V HA 0.696 4.816 4.120 0.001 0.000 0.316 116 V C -0.727 175.294 176.094 -0.121 0.000 1.104 116 V CA -0.752 61.535 62.300 -0.023 0.000 1.006 116 V CB 1.495 33.202 31.823 -0.192 0.000 1.058 116 V HN 0.829 nan 8.190 nan 0.000 0.440 117 Q N 1.214 121.096 119.800 0.137 0.000 2.511 117 Q HA 0.496 4.836 4.340 0.001 0.000 0.289 117 Q C 0.680 176.958 176.000 0.463 0.000 1.021 117 Q CA -0.775 55.200 55.803 0.287 0.000 0.785 117 Q CB 2.189 30.913 28.738 -0.023 0.000 1.472 117 Q HN 0.777 nan 8.270 nan 0.000 0.411 118 R N 0.804 121.518 120.500 0.356 0.000 2.133 118 R HA -0.221 4.119 4.340 0.001 0.000 0.247 118 R C 1.832 178.136 176.300 0.007 0.000 1.151 118 R CA 2.018 58.179 56.100 0.102 0.000 0.971 118 R CB -0.280 30.020 30.300 0.000 0.000 0.866 118 R HN 0.735 nan 8.270 nan 0.000 0.447 119 R N 0.153 120.621 120.500 -0.054 0.000 2.119 119 R HA -0.050 4.291 4.340 0.001 0.000 0.222 119 R C -0.056 175.964 176.300 -0.468 0.000 1.088 119 R CA 1.239 57.176 56.100 -0.272 0.000 0.984 119 R CB 0.181 30.275 30.300 -0.343 0.000 0.884 119 R HN 0.469 nan 8.270 nan 0.000 0.447 120 H N -0.801 118.290 119.070 0.035 0.000 2.448 120 H HA 0.143 4.700 4.556 0.001 0.000 0.237 120 H C -0.044 175.345 175.328 0.102 0.000 1.391 120 H CA -0.222 55.860 56.048 0.056 0.000 1.477 120 H CB 1.591 31.402 29.762 0.082 0.000 1.520 120 H HN 0.113 nan 8.280 nan 0.000 0.502 121 S N 0.922 116.725 115.700 0.173 0.000 2.540 121 S HA 0.145 4.615 4.470 0.001 0.000 0.218 121 S C 0.266 174.926 174.600 0.099 0.000 0.977 121 S CA -0.329 58.027 58.200 0.260 0.000 0.918 121 S CB 0.234 63.614 63.200 0.299 0.000 0.806 121 S HN 0.112 nan 8.310 nan 0.000 0.496 122 L N 3.001 124.190 121.223 -0.057 0.000 2.325 122 L HA 0.625 4.965 4.340 0.001 0.000 0.279 122 L C -0.195 176.544 176.870 -0.218 0.000 1.054 122 L CA -0.868 53.849 54.840 -0.205 0.000 0.804 122 L CB 1.643 43.447 42.059 -0.425 0.000 1.200 122 L HN 0.290 nan 8.230 nan 0.000 0.436 123 V N -0.535 119.363 119.914 -0.027 0.000 2.656 123 V HA 0.930 5.051 4.120 0.001 0.000 0.307 123 V C -0.237 176.061 176.094 0.339 0.000 1.051 123 V CA -0.397 62.030 62.300 0.213 0.000 0.893 123 V CB 1.726 33.683 31.823 0.224 0.000 0.999 123 V HN 0.705 nan 8.190 nan 0.000 0.426 124 S N 4.096 120.092 115.700 0.494 0.000 2.569 124 S HA 1.000 5.470 4.470 0.001 0.000 0.280 124 S C -0.937 173.937 174.600 0.456 0.000 1.111 124 S CA -0.523 57.918 58.200 0.403 0.000 0.887 124 S CB 1.831 65.221 63.200 0.317 0.000 1.095 124 S HN 1.518 nan 8.310 nan 0.000 0.476 125 F N -0.740 119.405 119.950 0.325 0.000 2.741 125 F HA 0.864 5.391 4.527 0.001 0.000 0.311 125 F C -2.063 173.901 175.800 0.275 0.000 1.149 125 F CA -0.968 57.159 58.000 0.211 0.000 0.930 125 F CB 0.649 39.802 39.000 0.255 0.000 1.312 125 F HN 0.376 nan 8.300 nan 0.000 0.450 126 V N 1.836 121.945 119.914 0.325 0.000 2.971 126 V HA 0.794 4.915 4.120 0.001 0.000 0.309 126 V C -1.305 175.071 176.094 0.469 0.000 1.130 126 V CA -0.853 61.582 62.300 0.226 0.000 0.964 126 V CB 2.144 33.979 31.823 0.020 0.000 1.029 126 V HN 0.853 nan 8.190 nan 0.000 0.427 127 V N 3.560 123.708 119.914 0.390 0.000 2.569 127 V HA 0.512 4.633 4.120 0.001 0.000 0.301 127 V C -0.095 176.195 176.094 0.327 0.000 1.044 127 V CA -0.768 61.708 62.300 0.294 0.000 0.874 127 V CB 1.849 33.664 31.823 -0.013 0.000 1.002 127 V HN 0.914 nan 8.190 nan 0.000 0.424 128 R N 4.375 124.929 120.500 0.090 0.000 2.490 128 R HA 0.532 4.873 4.340 0.001 0.000 0.280 128 R C -0.731 175.664 176.300 0.157 0.000 1.077 128 R CA -0.455 55.678 56.100 0.055 0.000 1.065 128 R CB 0.731 30.869 30.300 -0.271 0.000 1.003 128 R HN 0.701 nan 8.270 nan 0.000 0.470 129 I N 4.770 125.395 120.570 0.092 0.000 2.352 129 I HA 0.120 4.291 4.170 0.001 0.000 0.290 129 I C -0.520 175.554 176.117 -0.072 0.000 1.036 129 I CA -0.527 60.677 61.300 -0.161 0.000 1.336 129 I CB 1.524 39.421 38.000 -0.172 0.000 1.407 129 I HN 0.323 nan 8.210 nan 0.000 0.497 130 V N 9.189 129.070 119.914 -0.054 0.000 2.384 130 V HA 0.404 4.525 4.120 0.001 0.000 0.287 130 V C -2.098 174.019 176.094 0.039 0.000 1.020 130 V CA -1.552 60.746 62.300 -0.003 0.000 0.850 130 V CB 1.586 33.396 31.823 -0.021 0.000 0.987 130 V HN 0.588 nan 8.190 nan 0.000 0.436 131 P HA 0.581 nan 4.420 nan 0.000 0.285 131 P C -0.860 176.478 177.300 0.063 0.000 1.269 131 P CA -0.384 62.719 63.100 0.005 0.000 0.844 131 P CB 2.112 33.799 31.700 -0.021 0.000 1.094 132 S N 0.190 115.834 115.700 -0.094 0.000 2.578 132 S HA 0.428 4.898 4.470 0.001 0.000 0.272 132 S C -2.642 171.648 174.600 -0.516 0.000 1.145 132 S CA -1.014 56.960 58.200 -0.376 0.000 0.835 132 S CB 1.051 64.089 63.200 -0.270 0.000 1.104 132 S HN 0.097 nan 8.310 nan 0.000 0.458 133 P HA 0.060 nan 4.420 nan 0.000 0.213 133 P C -0.017 177.088 177.300 -0.325 0.000 1.170 133 P CA 1.899 64.695 63.100 -0.508 0.000 0.893 133 P CB -0.090 31.308 31.700 -0.502 0.000 0.784 134 D N -4.559 115.610 120.400 -0.386 0.000 3.484 134 D HA 0.021 4.661 4.640 0.001 0.000 0.315 134 D C -1.190 175.325 176.300 0.358 0.000 1.516 134 D CA -0.433 53.582 54.000 0.025 0.000 0.755 134 D CB -0.978 39.903 40.800 0.135 0.000 1.306 134 D HN 0.040 nan 8.370 nan 0.000 0.615 135 W N 1.503 122.892 121.300 0.148 0.000 2.496 135 W HA 0.686 5.346 4.660 0.001 0.000 0.327 135 W C 0.094 176.722 176.519 0.182 0.000 1.086 135 W CA -1.430 55.986 57.345 0.118 0.000 1.222 135 W CB 0.425 29.917 29.460 0.052 0.000 1.304 135 W HN 0.000 nan 8.180 nan 0.000 0.547 136 F N -0.019 120.045 119.950 0.191 0.000 2.745 136 F HA 0.795 5.322 4.527 0.001 0.000 0.316 136 F C -0.960 174.907 175.800 0.110 0.000 1.155 136 F CA -1.638 56.424 58.000 0.105 0.000 0.937 136 F CB 0.678 39.666 39.000 -0.019 0.000 1.361 136 F HN 0.220 nan 8.300 nan 0.000 0.472 137 V N -1.143 118.936 119.914 0.275 0.000 3.102 137 V HA 1.113 5.234 4.120 0.001 0.000 0.312 137 V C -0.371 175.819 176.094 0.160 0.000 1.135 137 V CA -0.267 62.140 62.300 0.179 0.000 1.022 137 V CB 0.983 33.032 31.823 0.376 0.000 1.056 137 V HN 2.057 nan 8.190 nan 0.000 0.436 138 G N -0.132 108.668 108.800 0.001 0.000 2.327 138 G HA2 0.525 4.485 3.960 0.001 0.000 0.291 138 G HA3 0.525 4.485 3.960 0.001 0.000 0.291 138 G C -1.978 172.828 174.900 -0.156 0.000 1.290 138 G CA 0.062 44.925 45.100 -0.395 0.000 0.857 138 G HN 1.421 nan 8.290 nan 0.000 0.520 139 V N 0.581 120.301 119.914 -0.324 0.000 2.709 139 V HA 0.613 4.734 4.120 0.001 0.000 0.308 139 V C -1.289 174.806 176.094 0.002 0.000 1.062 139 V CA -0.503 61.795 62.300 -0.003 0.000 0.901 139 V CB 1.965 33.802 31.823 0.024 0.000 1.003 139 V HN 0.868 nan 8.190 nan 0.000 0.425 140 D N 2.672 122.883 120.400 -0.315 0.000 2.454 140 D HA 0.380 5.021 4.640 0.001 0.000 0.225 140 D C 0.205 176.348 176.300 -0.262 0.000 1.081 140 D CA -0.103 53.516 54.000 -0.634 0.000 0.864 140 D CB 0.916 40.950 40.800 -1.276 0.000 1.040 140 D HN 0.561 nan 8.370 nan 0.000 0.517 141 S N 1.995 117.658 115.700 -0.062 0.000 3.608 141 S HA -0.241 4.230 4.470 0.001 0.000 0.382 141 S C 0.078 174.662 174.600 -0.026 0.000 0.945 141 S CA -0.054 58.145 58.200 -0.001 0.000 1.256 141 S CB -1.523 61.668 63.200 -0.015 0.000 0.913 141 S HN 0.637 nan 8.310 nan 0.000 0.518 142 L N 2.091 123.325 121.223 0.019 0.000 2.410 142 L HA 0.467 4.807 4.340 0.001 0.000 0.273 142 L C 0.141 177.015 176.870 0.006 0.000 1.144 142 L CA 0.229 55.086 54.840 0.028 0.000 0.863 142 L CB 0.681 42.788 42.059 0.080 0.000 1.140 142 L HN 0.247 nan 8.230 nan 0.000 0.463 143 D N 4.488 124.890 120.400 0.004 0.000 2.313 143 D HA 0.158 4.798 4.640 0.001 0.000 0.239 143 D C 0.744 177.069 176.300 0.042 0.000 1.142 143 D CA 0.009 54.015 54.000 0.011 0.000 0.847 143 D CB 0.947 41.746 40.800 -0.002 0.000 1.082 143 D HN 0.667 nan 8.370 nan 0.000 0.480 144 L N 2.406 123.677 121.223 0.081 0.000 2.558 144 L HA 0.140 4.481 4.340 0.001 0.000 0.225 144 L C 1.109 178.169 176.870 0.317 0.000 1.128 144 L CA -0.075 54.848 54.840 0.138 0.000 0.868 144 L CB 0.323 42.331 42.059 -0.085 0.000 1.006 144 L HN 0.366 nan 8.230 nan 0.000 0.454 145 c N 0.539 119.234 118.600 0.159 0.000 2.350 145 c HA 0.376 4.947 4.570 0.001 0.000 0.348 145 c C 0.049 174.062 174.090 -0.128 0.000 1.260 145 c CA -0.493 55.735 56.329 -0.168 0.000 1.966 145 c CB 0.610 42.845 42.510 -0.459 0.000 2.380 145 c HN 0.276 nan 8.230 nan 0.000 0.535 146 D N 2.721 123.024 120.400 -0.163 0.000 2.443 146 D HA 0.485 5.125 4.640 0.001 0.000 0.281 146 D C 0.706 176.923 176.300 -0.137 0.000 1.210 146 D CA 1.152 55.092 54.000 -0.101 0.000 0.875 146 D CB 0.317 41.095 40.800 -0.037 0.000 1.125 146 D HN 1.224 nan 8.370 nan 0.000 0.503 147 G N 3.414 112.117 108.800 -0.161 0.000 2.728 147 G HA2 -0.286 3.675 3.960 0.001 0.000 0.269 147 G HA3 -0.286 3.675 3.960 0.001 0.000 0.269 147 G C 0.571 175.345 174.900 -0.210 0.000 1.334 147 G CA 0.357 45.367 45.100 -0.150 0.000 0.974 147 G HN 0.506 nan 8.290 nan 0.000 0.550 148 D N 1.732 122.022 120.400 -0.183 0.000 2.395 148 D HA 0.500 5.140 4.640 0.001 0.000 0.213 148 D C 1.045 177.197 176.300 -0.247 0.000 1.110 148 D CA 1.359 55.239 54.000 -0.200 0.000 0.835 148 D CB 0.016 40.747 40.800 -0.115 0.000 0.965 148 D HN 1.146 nan 8.370 nan 0.000 0.505 149 R N -0.042 120.298 120.500 -0.266 0.000 2.807 149 R HA 0.584 4.925 4.340 0.001 0.000 0.276 149 R C -1.668 174.469 176.300 -0.273 0.000 0.979 149 R CA -0.823 55.149 56.100 -0.213 0.000 0.928 149 R CB 0.259 30.522 30.300 -0.061 0.000 1.191 149 R HN 0.181 nan 8.270 nan 0.000 0.471 150 W N 1.979 123.320 121.300 0.068 0.000 2.351 150 W HA 0.539 5.199 4.660 0.001 0.000 0.311 150 W C 0.618 177.222 176.519 0.142 0.000 1.168 150 W CA -0.488 56.938 57.345 0.136 0.000 1.200 150 W CB 1.240 30.806 29.460 0.177 0.000 1.221 150 W HN 0.590 nan 8.180 nan 0.000 0.519 151 R N 2.409 123.162 120.500 0.423 0.000 2.522 151 R HA -0.055 4.286 4.340 0.001 0.000 0.284 151 R C 1.160 177.654 176.300 0.324 0.000 1.032 151 R CA -0.154 56.121 56.100 0.290 0.000 1.049 151 R CB 0.662 31.102 30.300 0.235 0.000 0.956 151 R HN 0.521 nan 8.270 nan 0.000 0.422 152 E N 1.584 121.896 120.200 0.186 0.000 2.106 152 E HA -0.153 4.198 4.350 0.001 0.000 0.192 152 E C 0.245 176.929 176.600 0.141 0.000 0.984 152 E CA 1.266 57.736 56.400 0.118 0.000 0.806 152 E CB 0.239 29.979 29.700 0.067 0.000 0.750 152 E HN 0.547 nan 8.360 nan 0.000 0.458 153 Q N -1.417 118.479 119.800 0.160 0.000 2.426 153 Q HA 0.533 4.873 4.340 0.001 0.000 0.278 153 Q C -2.075 174.005 176.000 0.134 0.000 1.007 153 Q CA -0.492 55.401 55.803 0.149 0.000 0.850 153 Q CB 2.164 30.955 28.738 0.089 0.000 1.427 153 Q HN -0.004 nan 8.270 nan 0.000 0.391 154 A N 1.683 124.579 122.820 0.127 0.000 2.385 154 A HA 0.850 5.171 4.320 0.001 0.000 0.290 154 A C -1.393 176.247 177.584 0.093 0.000 1.094 154 A CA -0.017 52.082 52.037 0.103 0.000 0.729 154 A CB 1.483 20.542 19.000 0.099 0.000 1.194 154 A HN 0.699 nan 8.150 nan 0.000 0.442 155 A N 2.721 125.590 122.820 0.080 0.000 2.291 155 A HA 0.731 5.051 4.320 0.001 0.000 0.311 155 A C -1.128 176.504 177.584 0.079 0.000 1.224 155 A CA -0.270 51.809 52.037 0.070 0.000 0.821 155 A CB 0.187 19.218 19.000 0.051 0.000 1.172 155 A HN 0.745 nan 8.150 nan 0.000 0.494 156 L N 2.230 123.509 121.223 0.093 0.000 2.365 156 L HA 0.465 4.806 4.340 0.001 0.000 0.273 156 L C -0.559 176.359 176.870 0.079 0.000 1.000 156 L CA -0.380 54.525 54.840 0.109 0.000 0.819 156 L CB 1.867 44.019 42.059 0.155 0.000 1.284 156 L HN 0.534 nan 8.230 nan 0.000 0.418 157 D N 2.790 123.232 120.400 0.071 0.000 2.304 157 D HA 0.494 5.135 4.640 0.001 0.000 0.250 157 D C -0.461 175.795 176.300 -0.074 0.000 1.107 157 D CA 0.045 54.023 54.000 -0.036 0.000 0.885 157 D CB 1.473 42.268 40.800 -0.008 0.000 1.192 157 D HN 0.268 nan 8.370 nan 0.000 0.436 158 L N 2.265 123.357 121.223 -0.220 0.000 2.329 158 L HA 0.428 4.769 4.340 0.001 0.000 0.279 158 L C -0.745 175.883 176.870 -0.404 0.000 1.014 158 L CA -0.921 53.854 54.840 -0.108 0.000 0.814 158 L CB 0.924 43.033 42.059 0.083 0.000 1.257 158 L HN 0.274 nan 8.230 nan 0.000 0.424 159 Y N 1.859 122.207 120.300 0.080 0.000 2.524 159 Y HA 0.467 5.018 4.550 0.001 0.000 0.344 159 Y C -2.113 173.652 175.900 -0.225 0.000 1.012 159 Y CA -2.487 55.559 58.100 -0.091 0.000 1.068 159 Y CB 1.479 39.837 38.460 -0.170 0.000 1.249 159 Y HN 0.370 nan 8.280 nan 0.000 0.468 160 P HA 0.065 nan 4.420 nan 0.000 0.271 160 P C -1.471 175.421 177.300 -0.681 0.000 1.216 160 P CA 0.381 63.178 63.100 -0.505 0.000 0.776 160 P CB 0.745 31.879 31.700 -0.943 0.000 0.881 161 Y N 0.144 120.056 120.300 -0.647 0.000 2.524 161 Y HA 0.332 4.882 4.550 0.001 0.000 0.344 161 Y C 0.563 176.126 175.900 -0.561 0.000 1.012 161 Y CA -0.411 57.252 58.100 -0.729 0.000 1.068 161 Y CB 1.924 39.635 38.460 -1.249 0.000 1.249 161 Y HN 0.304 nan 8.280 nan 0.000 0.468 162 D N 1.253 121.596 120.400 -0.094 0.000 2.344 162 D HA 0.352 4.993 4.640 0.001 0.000 0.239 162 D C 0.240 176.749 176.300 0.350 0.000 1.064 162 D CA -0.061 54.047 54.000 0.179 0.000 0.829 162 D CB 2.123 42.978 40.800 0.091 0.000 1.129 162 D HN 0.778 nan 8.370 nan 0.000 0.506 163 A N 2.617 125.742 122.820 0.508 0.000 2.067 163 A HA 0.167 4.487 4.320 0.001 0.000 0.219 163 A C 1.613 179.372 177.584 0.291 0.000 1.158 163 A CA 1.264 53.570 52.037 0.448 0.000 0.661 163 A CB -0.431 18.758 19.000 0.314 0.000 0.801 163 A HN 1.030 nan 8.150 nan 0.000 0.452 164 G N -1.811 107.149 108.800 0.266 0.000 2.136 164 G HA2 -0.297 3.664 3.960 0.001 0.000 0.242 164 G HA3 -0.297 3.664 3.960 0.001 0.000 0.242 164 G C 0.823 175.833 174.900 0.183 0.000 0.989 164 G CA 1.498 46.726 45.100 0.214 0.000 0.682 164 G HN 1.361 nan 8.290 nan 0.000 0.522 165 T N -4.207 110.446 114.554 0.165 0.000 2.990 165 T HA 0.354 4.705 4.350 0.001 0.000 0.249 165 T C 0.392 175.134 174.700 0.070 0.000 1.039 165 T CA 0.875 63.038 62.100 0.105 0.000 1.036 165 T CB 0.993 69.912 68.868 0.084 0.000 0.994 165 T HN 0.313 nan 8.240 nan 0.000 0.489 166 D N 0.499 120.960 120.400 0.101 0.000 2.649 166 D HA 0.384 5.024 4.640 0.001 0.000 0.249 166 D C -0.170 176.226 176.300 0.160 0.000 1.112 166 D CA -0.405 53.643 54.000 0.081 0.000 0.850 166 D CB 2.529 43.345 40.800 0.027 0.000 1.399 166 D HN 0.020 nan 8.370 nan 0.000 0.503 167 S N 1.359 117.185 115.700 0.210 0.000 2.631 167 S HA 0.188 4.658 4.470 0.001 0.000 0.217 167 S C 1.069 175.764 174.600 0.158 0.000 0.958 167 S CA -0.426 57.945 58.200 0.285 0.000 0.920 167 S CB 0.182 63.634 63.200 0.419 0.000 0.776 167 S HN 0.592 nan 8.310 nan 0.000 0.517 168 G N 0.230 109.078 108.800 0.080 0.000 2.321 168 G HA2 0.156 4.116 3.960 0.001 0.000 0.237 168 G HA3 0.156 4.116 3.960 0.001 0.000 0.237 168 G C 0.263 175.279 174.900 0.192 0.000 1.282 168 G CA -0.245 44.821 45.100 -0.056 0.000 0.886 168 G HN 0.463 nan 8.290 nan 0.000 0.528 169 F N 0.439 120.422 119.950 0.055 0.000 2.473 169 F HA 0.110 4.637 4.527 0.001 0.000 0.294 169 F C 1.960 177.861 175.800 0.169 0.000 1.103 169 F CA 0.486 58.558 58.000 0.120 0.000 1.442 169 F CB 0.451 39.457 39.000 0.011 0.000 1.097 169 F HN 0.539 nan 8.300 nan 0.000 0.547 170 T N -3.716 110.961 114.554 0.206 0.000 2.930 170 T HA 0.299 4.650 4.350 0.001 0.000 0.290 170 T C 0.578 175.185 174.700 -0.156 0.000 1.052 170 T CA -0.665 61.467 62.100 0.053 0.000 1.017 170 T CB 1.274 70.178 68.868 0.059 0.000 1.137 170 T HN -0.088 nan 8.240 nan 0.000 0.511 171 F N 1.529 121.483 119.950 0.006 0.000 2.085 171 F HA -0.108 4.420 4.527 0.001 0.000 0.299 171 F C 2.745 178.441 175.800 -0.173 0.000 1.096 171 F CA 2.149 60.067 58.000 -0.136 0.000 1.227 171 F CB -0.785 38.239 39.000 0.040 0.000 0.983 171 F HN 0.748 nan 8.300 nan 0.000 0.482 172 S N -1.667 114.092 115.700 0.098 0.000 2.614 172 S HA 0.208 4.678 4.470 0.001 0.000 0.230 172 S C 0.501 175.088 174.600 -0.022 0.000 0.952 172 S CA -0.497 57.716 58.200 0.022 0.000 0.949 172 S CB -0.552 62.674 63.200 0.042 0.000 0.786 172 S HN 0.044 nan 8.310 nan 0.000 0.478 173 S N 4.798 120.462 115.700 -0.060 0.000 2.568 173 S HA 0.293 4.764 4.470 0.001 0.000 0.282 173 S C -1.772 172.780 174.600 -0.079 0.000 1.338 173 S CA -0.673 57.481 58.200 -0.077 0.000 1.045 173 S CB 0.188 63.324 63.200 -0.106 0.000 0.873 173 S HN 0.501 nan 8.310 nan 0.000 0.516 174 P HA 0.132 nan 4.420 nan 0.000 0.272 174 P C -0.776 176.511 177.300 -0.023 0.000 1.240 174 P CA -0.504 62.571 63.100 -0.042 0.000 0.791 174 P CB 0.326 32.004 31.700 -0.037 0.000 0.978 175 N N 0.286 118.986 118.700 -0.001 0.000 2.454 175 N HA 0.202 4.942 4.740 0.001 0.000 0.254 175 N C -0.760 174.827 175.510 0.128 0.000 1.228 175 N CA 0.473 53.539 53.050 0.027 0.000 0.900 175 N CB -0.118 38.371 38.487 0.003 0.000 1.089 175 N HN 0.384 nan 8.380 nan 0.000 0.449 176 F N 1.789 121.692 119.950 -0.079 0.000 3.164 176 F HA 0.433 4.960 4.527 0.001 0.000 0.375 176 F C -0.658 175.114 175.800 -0.047 0.000 1.257 176 F CA -0.970 56.985 58.000 -0.076 0.000 1.171 176 F CB 0.382 39.309 39.000 -0.121 0.000 1.588 176 F HN 0.532 nan 8.300 nan 0.000 0.604 177 A N 3.336 125.943 122.820 -0.354 0.000 2.540 177 A HA 0.397 4.717 4.320 0.001 0.000 0.239 177 A C 0.317 177.688 177.584 -0.354 0.000 1.061 177 A CA 0.387 52.257 52.037 -0.278 0.000 0.758 177 A CB -0.137 18.727 19.000 -0.228 0.000 0.991 177 A HN 0.659 nan 8.150 nan 0.000 0.502 178 T N 3.594 118.067 114.554 -0.135 0.000 2.729 178 T HA 0.502 4.853 4.350 0.001 0.000 0.296 178 T C -0.128 174.537 174.700 -0.058 0.000 0.928 178 T CA 0.500 62.565 62.100 -0.057 0.000 1.045 178 T CB -0.354 68.551 68.868 0.061 0.000 0.902 178 T HN 0.415 nan 8.240 nan 0.000 0.500 179 I N 5.591 126.116 120.570 -0.074 0.000 2.512 179 I HA 0.321 4.492 4.170 0.001 0.000 0.287 179 I C -1.733 174.380 176.117 -0.006 0.000 1.069 179 I CA -2.083 59.189 61.300 -0.048 0.000 1.056 179 I CB 2.261 40.207 38.000 -0.090 0.000 1.229 179 I HN 0.493 nan 8.210 nan 0.000 0.429 180 P HA 0.113 nan 4.420 nan 0.000 0.272 180 P C -0.717 176.618 177.300 0.059 0.000 1.230 180 P CA -0.476 62.638 63.100 0.024 0.000 0.788 180 P CB 0.897 32.621 31.700 0.040 0.000 0.949 181 Q N 1.007 120.840 119.800 0.056 0.000 2.330 181 Q HA 0.026 4.366 4.340 0.001 0.000 0.279 181 Q C -0.323 175.835 176.000 0.263 0.000 1.024 181 Q CA 0.250 56.124 55.803 0.119 0.000 0.900 181 Q CB 0.384 29.163 28.738 0.069 0.000 1.221 181 Q HN 0.354 nan 8.270 nan 0.000 0.396 182 D N 1.461 122.004 120.400 0.238 0.000 2.478 182 D HA 0.287 4.928 4.640 0.001 0.000 0.263 182 D C -0.182 176.231 176.300 0.189 0.000 1.153 182 D CA -0.156 53.971 54.000 0.210 0.000 1.038 182 D CB 1.239 42.125 40.800 0.144 0.000 1.120 182 D HN 0.683 nan 8.370 nan 0.000 0.564 183 T N -2.931 111.624 114.554 0.000 0.000 2.897 183 T HA 0.417 4.768 4.350 0.001 0.000 0.278 183 T C 0.384 175.131 174.700 0.078 0.000 0.981 183 T CA -0.851 61.194 62.100 -0.091 0.000 0.973 183 T CB 0.664 69.352 68.868 -0.299 0.000 1.092 183 T HN 0.043 nan 8.240 nan 0.000 0.543 184 V N 2.055 122.052 119.914 0.139 0.000 2.599 184 V HA 0.299 4.420 4.120 0.001 0.000 0.300 184 V C 0.525 176.755 176.094 0.227 0.000 1.034 184 V CA 0.293 62.750 62.300 0.262 0.000 1.115 184 V CB 0.270 32.329 31.823 0.394 0.000 0.934 184 V HN 1.114 nan 8.190 nan 0.000 0.485 185 T N 4.617 119.302 114.554 0.218 0.000 2.893 185 T HA 0.330 4.680 4.350 0.001 0.000 0.293 185 T C -0.412 174.310 174.700 0.036 0.000 1.027 185 T CA -0.587 61.589 62.100 0.128 0.000 0.988 185 T CB 1.775 70.672 68.868 0.048 0.000 1.043 185 T HN 0.826 nan 8.240 nan 0.000 0.461 186 E N 2.647 122.785 120.200 -0.102 0.000 2.338 186 E HA 0.317 4.667 4.350 0.001 0.000 0.272 186 E C -0.713 175.627 176.600 -0.433 0.000 1.029 186 E CA -0.421 55.637 56.400 -0.570 0.000 0.872 186 E CB 0.525 29.899 29.700 -0.544 0.000 1.015 186 E HN 0.482 nan 8.360 nan 0.000 0.417 187 I N 4.467 124.701 120.570 -0.559 0.000 2.342 187 I HA 0.169 4.339 4.170 0.001 0.000 0.291 187 I C 0.611 176.498 176.117 -0.382 0.000 1.010 187 I CA -0.253 60.769 61.300 -0.463 0.000 1.308 187 I CB 1.321 38.917 38.000 -0.675 0.000 1.400 187 I HN 0.608 nan 8.210 nan 0.000 0.488 188 T N 0.352 114.773 114.554 -0.222 0.000 2.883 188 T HA 0.235 4.586 4.350 0.001 0.000 0.284 188 T C 0.992 175.694 174.700 0.004 0.000 1.041 188 T CA -0.198 61.821 62.100 -0.135 0.000 1.007 188 T CB 1.536 70.329 68.868 -0.126 0.000 1.220 188 T HN 0.560 nan 8.240 nan 0.000 0.552 189 S N 0.036 115.765 115.700 0.048 0.000 2.474 189 S HA -0.048 4.422 4.470 0.001 0.000 0.235 189 S C 1.687 176.332 174.600 0.076 0.000 0.997 189 S CA 0.973 59.253 58.200 0.134 0.000 0.949 189 S CB -0.815 62.440 63.200 0.092 0.000 0.766 189 S HN 0.998 nan 8.310 nan 0.000 0.517 190 S N -0.688 115.051 115.700 0.066 0.000 2.578 190 S HA 0.414 4.885 4.470 0.001 0.000 0.228 190 S C 0.320 175.011 174.600 0.152 0.000 1.022 190 S CA -0.107 58.167 58.200 0.124 0.000 0.967 190 S CB 0.337 63.569 63.200 0.053 0.000 0.914 190 S HN 0.352 nan 8.310 nan 0.000 0.515 191 S N 3.213 118.953 115.700 0.067 0.000 2.619 191 S HA 0.572 5.043 4.470 0.001 0.000 0.280 191 S C -3.144 171.430 174.600 -0.045 0.000 1.150 191 S CA -1.367 56.837 58.200 0.007 0.000 0.978 191 S CB 1.525 64.710 63.200 -0.025 0.000 1.041 191 S HN 0.126 nan 8.310 nan 0.000 0.485 192 P HA 0.100 nan 4.420 nan 0.000 0.269 192 P C -0.646 176.610 177.300 -0.073 0.000 1.209 192 P CA -0.147 62.907 63.100 -0.077 0.000 0.776 192 P CB 0.755 32.382 31.700 -0.122 0.000 0.876 193 S N 2.132 117.760 115.700 -0.121 0.000 2.464 193 S HA 0.323 4.793 4.470 0.001 0.000 0.313 193 S C -0.785 173.515 174.600 -0.501 0.000 1.078 193 S CA -0.060 57.990 58.200 -0.250 0.000 1.096 193 S CB -1.268 61.883 63.200 -0.082 0.000 1.032 193 S HN 0.646 nan 8.310 nan 0.000 0.498 194 H N 2.928 121.340 119.070 -1.097 0.000 3.139 194 H HA 0.288 4.845 4.556 0.001 0.000 0.325 194 H C -2.655 172.165 175.328 -0.846 0.000 1.146 194 H CA -0.764 54.763 56.048 -0.868 0.000 1.351 194 H CB 1.360 30.802 29.762 -0.535 0.000 2.005 194 H HN 0.223 nan 8.280 nan 0.000 0.517 195 P HA -0.142 nan 4.420 nan 0.000 0.218 195 P C 0.859 178.134 177.300 -0.042 0.000 1.146 195 P CA 2.114 65.067 63.100 -0.245 0.000 0.813 195 P CB 0.131 31.677 31.700 -0.257 0.000 0.778 196 A N -1.476 121.423 122.820 0.131 0.000 2.066 196 A HA -0.075 4.246 4.320 0.001 0.000 0.218 196 A C 1.050 178.661 177.584 0.044 0.000 1.157 196 A CA 0.687 52.809 52.037 0.141 0.000 0.670 196 A CB -0.908 18.215 19.000 0.206 0.000 0.804 196 A HN 0.184 nan 8.150 nan 0.000 0.453 197 N N 0.644 119.322 118.700 -0.037 0.000 2.497 197 N HA 0.132 4.872 4.740 0.001 0.000 0.268 197 N C 0.869 176.324 175.510 -0.091 0.000 1.171 197 N CA 0.312 53.325 53.050 -0.062 0.000 0.948 197 N CB 1.267 39.683 38.487 -0.118 0.000 1.069 197 N HN 0.201 nan 8.380 nan 0.000 0.460 198 S N 1.222 116.805 115.700 -0.194 0.000 2.402 198 S HA -0.110 4.360 4.470 0.001 0.000 0.233 198 S C 0.930 175.208 174.600 -0.537 0.000 1.030 198 S CA 1.288 59.203 58.200 -0.475 0.000 1.003 198 S CB -0.169 62.367 63.200 -1.106 0.000 0.813 198 S HN 0.522 nan 8.310 nan 0.000 0.477 199 F N -0.350 119.505 119.950 -0.158 0.000 2.639 199 F HA 0.334 4.861 4.527 0.001 0.000 0.302 199 F C 0.296 176.132 175.800 0.060 0.000 1.097 199 F CA -1.092 56.933 58.000 0.042 0.000 1.294 199 F CB -0.141 38.831 39.000 -0.045 0.000 1.027 199 F HN 0.142 nan 8.300 nan 0.000 0.550 200 Y N 0.891 121.117 120.300 -0.123 0.000 2.585 200 Y HA 0.216 4.767 4.550 0.001 0.000 0.354 200 Y C -1.106 174.649 175.900 -0.241 0.000 1.024 200 Y CA -0.367 57.666 58.100 -0.111 0.000 1.321 200 Y CB -0.306 38.075 38.460 -0.132 0.000 1.151 200 Y HN 0.083 nan 8.280 nan 0.000 0.525 201 Y N 8.600 128.718 120.300 -0.303 0.000 2.863 201 Y HA 0.263 4.814 4.550 0.001 0.000 0.348 201 Y C -1.684 173.970 175.900 -0.410 0.000 1.028 201 Y CA -2.428 55.502 58.100 -0.284 0.000 1.213 201 Y CB 0.763 39.176 38.460 -0.079 0.000 1.120 201 Y HN 0.556 nan 8.280 nan 0.000 0.598 202 P HA -0.173 nan 4.420 nan 0.000 0.221 202 P C 0.847 178.055 177.300 -0.154 0.000 1.145 202 P CA 1.323 64.181 63.100 -0.402 0.000 0.795 202 P CB 0.416 31.850 31.700 -0.444 0.000 0.775 203 R N -0.961 119.485 120.500 -0.090 0.000 2.275 203 R HA 0.191 4.532 4.340 0.001 0.000 0.199 203 R C 1.045 177.323 176.300 -0.037 0.000 0.989 203 R CA 0.111 56.185 56.100 -0.044 0.000 1.016 203 R CB -0.174 30.115 30.300 -0.018 0.000 0.918 203 R HN 0.281 nan 8.270 nan 0.000 0.473 204 L N 0.185 121.387 121.223 -0.034 0.000 2.343 204 L HA 0.247 4.587 4.340 0.001 0.000 0.275 204 L C 1.663 178.508 176.870 -0.043 0.000 1.056 204 L CA -0.307 54.506 54.840 -0.046 0.000 0.804 204 L CB 1.203 43.224 42.059 -0.064 0.000 1.203 204 L HN -0.005 nan 8.230 nan 0.000 0.440 205 K N 2.166 122.540 120.400 -0.044 0.000 2.155 205 K HA 0.408 4.728 4.320 0.001 0.000 0.203 205 K C 0.661 177.234 176.600 -0.045 0.000 1.052 205 K CA 1.374 57.637 56.287 -0.040 0.000 0.948 205 K CB -0.122 32.356 32.500 -0.037 0.000 0.728 205 K HN 0.834 nan 8.250 nan 0.000 0.448 206 A N -1.322 121.471 122.820 -0.045 0.000 2.608 206 A HA 0.623 4.943 4.320 0.001 0.000 0.292 206 A C -1.088 176.485 177.584 -0.019 0.000 1.066 206 A CA -0.734 51.274 52.037 -0.049 0.000 0.676 206 A CB 0.596 19.547 19.000 -0.082 0.000 1.277 206 A HN 0.224 nan 8.150 nan 0.000 0.413 207 L N 2.184 123.423 121.223 0.026 0.000 2.439 207 L HA 0.339 4.680 4.340 0.001 0.000 0.269 207 L C -1.613 175.376 176.870 0.200 0.000 1.179 207 L CA -1.303 53.607 54.840 0.117 0.000 0.828 207 L CB 0.614 42.828 42.059 0.260 0.000 1.106 207 L HN 0.583 nan 8.230 nan 0.000 0.467 208 P HA 0.308 nan 4.420 nan 0.000 0.278 208 P C -2.698 174.754 177.300 0.254 0.000 1.258 208 P CA -2.043 61.111 63.100 0.090 0.000 0.811 208 P CB 0.140 31.737 31.700 -0.171 0.000 1.063 209 P HA 0.173 nan 4.420 nan 0.000 0.268 209 P C 0.734 178.118 177.300 0.140 0.000 1.204 209 P CA 0.293 63.229 63.100 -0.273 0.000 0.768 209 P CB 0.308 31.842 31.700 -0.276 0.000 0.842 210 I N 1.307 121.920 120.570 0.072 0.000 3.603 210 I HA 0.241 4.411 4.170 0.001 0.000 0.297 210 I C 0.360 176.614 176.117 0.228 0.000 1.269 210 I CA 0.478 61.892 61.300 0.189 0.000 1.361 210 I CB 0.102 38.009 38.000 -0.155 0.000 1.063 210 I HN 0.361 nan 8.210 nan 0.000 0.448 211 A N 0.300 123.118 122.820 -0.003 0.000 2.564 211 A HA 0.777 5.097 4.320 0.001 0.000 0.291 211 A C -0.974 176.460 177.584 -0.250 0.000 1.102 211 A CA -0.697 51.199 52.037 -0.234 0.000 0.660 211 A CB 1.235 19.950 19.000 -0.476 0.000 1.283 211 A HN 0.147 nan 8.150 nan 0.000 0.430 212 R N -1.090 119.186 120.500 -0.374 0.000 2.740 212 R HA 0.732 5.073 4.340 0.001 0.000 0.273 212 R C -1.892 174.290 176.300 -0.197 0.000 0.998 212 R CA -0.665 55.316 56.100 -0.198 0.000 0.900 212 R CB 2.503 32.719 30.300 -0.140 0.000 1.223 212 R HN 0.859 nan 8.270 nan 0.000 0.466 213 V N 0.776 120.688 119.914 -0.003 0.000 2.888 213 V HA 0.631 4.751 4.120 0.001 0.000 0.309 213 V C -1.425 174.708 176.094 0.066 0.000 1.114 213 V CA -0.206 62.133 62.300 0.065 0.000 0.940 213 V CB 2.632 34.626 31.823 0.284 0.000 1.021 213 V HN 0.791 nan 8.190 nan 0.000 0.426 214 T N 7.309 121.886 114.554 0.038 0.000 2.841 214 T HA 0.554 4.904 4.350 0.001 0.000 0.285 214 T C -1.195 173.535 174.700 0.050 0.000 0.991 214 T CA -0.390 61.737 62.100 0.046 0.000 0.966 214 T CB 1.174 70.056 68.868 0.024 0.000 0.962 214 T HN 0.427 nan 8.240 nan 0.000 0.438 215 L N 4.084 125.357 121.223 0.084 0.000 2.287 215 L HA 0.596 4.937 4.340 0.001 0.000 0.287 215 L C -0.712 176.284 176.870 0.211 0.000 1.022 215 L CA -0.713 54.199 54.840 0.119 0.000 0.814 215 L CB 1.293 43.388 42.059 0.060 0.000 1.217 215 L HN 0.505 nan 8.230 nan 0.000 0.420 216 L N 4.766 126.118 121.223 0.215 0.000 2.376 216 L HA 0.467 4.807 4.340 0.001 0.000 0.275 216 L C 0.124 176.964 176.870 -0.050 0.000 0.987 216 L CA -0.363 54.545 54.840 0.112 0.000 0.828 216 L CB 1.595 43.670 42.059 0.028 0.000 1.249 216 L HN 0.554 nan 8.230 nan 0.000 0.409 217 R N 4.796 125.122 120.500 -0.291 0.000 2.449 217 R HA 0.350 4.691 4.340 0.001 0.000 0.296 217 R C -0.954 175.108 176.300 -0.397 0.000 1.047 217 R CA -0.226 55.386 56.100 -0.814 0.000 1.018 217 R CB 0.246 30.158 30.300 -0.646 0.000 0.962 217 R HN 0.723 nan 8.270 nan 0.000 0.428 218 L N 3.350 124.342 121.223 -0.384 0.000 2.399 218 L HA 0.401 4.742 4.340 0.001 0.000 0.266 218 L C 1.066 177.833 176.870 -0.171 0.000 1.114 218 L CA -0.386 54.329 54.840 -0.208 0.000 0.804 218 L CB 1.080 43.040 42.059 -0.165 0.000 1.146 218 L HN 0.728 nan 8.230 nan 0.000 0.451 219 R N 1.419 121.854 120.500 -0.109 0.000 2.868 219 R HA 0.497 4.838 4.340 0.001 0.000 0.289 219 R C 0.232 176.496 176.300 -0.060 0.000 1.443 219 R CA 0.165 56.218 56.100 -0.078 0.000 1.651 219 R CB 0.021 30.287 30.300 -0.057 0.000 1.242 219 R HN 0.792 nan 8.270 nan 0.000 0.621 220 Q N -0.621 119.140 119.800 -0.065 0.000 2.280 220 Q HA 0.671 5.011 4.340 0.001 0.000 0.201 220 Q C 0.819 176.797 176.000 -0.036 0.000 0.890 220 Q CA 0.779 56.553 55.803 -0.048 0.000 0.947 220 Q CB 0.057 28.764 28.738 -0.052 0.000 1.081 220 Q HN 1.619 nan 8.270 nan 0.000 0.502 221 S N 0.258 115.937 115.700 -0.035 0.000 2.611 221 S HA 0.675 5.145 4.470 0.001 0.000 0.270 221 S C -2.367 172.223 174.600 -0.018 0.000 1.131 221 S CA -0.636 57.550 58.200 -0.022 0.000 0.826 221 S CB 0.130 63.319 63.200 -0.020 0.000 1.095 221 S HN 0.256 nan 8.310 nan 0.000 0.461 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 222 P CB 0.000 31.700 31.700 0.000 0.000 0.726