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 3g0a_1_A DATA FIRST_RESID 3 DATA SEQUENCE VLKIISWNVN GLRAVHRKGF LKWFMEEKPD ILCLQEIKAA PEQLPRKLRH DATA SEQUENCE VEGYRSFFTP AERKGYSGVA MYTKVPPSSL REGFGVERFD TEGRIQIADF DATA SEQUENCE DDFLLYNIYF PNGKMSEERL KYKLEFYDAF LEDVNRERDS GRNVIICGDF DATA SEQUENCE NTAHREIDLA RPKENSNVSG FLPVERAWID KFIENGYVDT FRMFNSDPGQ DATA SEQUENCE YTWWSYRTRA RERNVGWRLD YFFVNEEFKG KVKRSWILSD VMGSDHCPIG DATA SEQUENCE LEIELLE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.118 176.094 0.039 0.000 1.182 3 V CA 0.000 62.313 62.300 0.022 0.000 1.235 3 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 4 L N 2.907 124.156 121.223 0.044 0.000 2.362 4 L HA 0.675 5.024 4.340 0.016 0.000 0.275 4 L C -0.305 176.600 176.870 0.058 0.000 0.998 4 L CA -0.501 54.377 54.840 0.063 0.000 0.820 4 L CB 1.946 44.058 42.059 0.089 0.000 1.270 4 L HN 1.031 nan 8.230 nan 0.000 0.415 5 K N 4.912 125.369 120.400 0.095 0.000 2.265 5 K HA 0.611 4.940 4.320 0.016 0.000 0.267 5 K C -1.042 175.656 176.600 0.163 0.000 0.994 5 K CA -0.400 55.971 56.287 0.140 0.000 0.860 5 K CB 1.084 33.691 32.500 0.178 0.000 1.099 5 K HN 0.492 nan 8.250 nan 0.000 0.448 6 I N 5.539 126.183 120.570 0.123 0.000 2.433 6 I HA 0.367 4.546 4.170 0.016 0.000 0.292 6 I C -0.523 175.748 176.117 0.256 0.000 1.001 6 I CA -1.052 60.372 61.300 0.208 0.000 1.119 6 I CB 1.577 39.708 38.000 0.219 0.000 1.289 6 I HN 0.398 nan 8.210 nan 0.000 0.438 7 I N 4.159 124.944 120.570 0.358 0.000 2.433 7 I HA 0.345 4.525 4.170 0.016 0.000 0.292 7 I C 0.084 176.436 176.117 0.393 0.000 1.001 7 I CA -0.355 61.156 61.300 0.353 0.000 1.119 7 I CB 1.706 39.932 38.000 0.377 0.000 1.289 7 I HN 0.497 nan 8.210 nan 0.000 0.438 8 S N 6.032 121.923 115.700 0.317 0.000 2.501 8 S HA 0.715 5.195 4.470 0.016 0.000 0.301 8 S C -1.828 172.914 174.600 0.235 0.000 1.096 8 S CA -0.306 57.996 58.200 0.170 0.000 1.063 8 S CB 1.254 64.379 63.200 -0.125 0.000 1.042 8 S HN 0.511 nan 8.310 nan 0.000 0.494 9 W N 5.379 126.670 121.300 -0.015 0.000 3.544 9 W HA 0.358 5.027 4.660 0.015 0.000 0.326 9 W C -1.369 175.058 176.519 -0.154 0.000 1.137 9 W CA -1.084 56.226 57.345 -0.059 0.000 1.252 9 W CB 0.888 30.319 29.460 -0.048 0.000 1.302 9 W HN 0.697 nan 8.180 nan 0.000 0.467 10 N N 4.128 122.813 118.700 -0.025 0.000 2.411 10 N HA 0.134 4.884 4.740 0.016 0.000 0.259 10 N C 0.008 175.160 175.510 -0.597 0.000 1.103 10 N CA 0.283 53.047 53.050 -0.477 0.000 0.954 10 N CB 1.726 39.601 38.487 -1.020 0.000 1.085 10 N HN 0.372 nan 8.380 nan 0.000 0.485 11 V N 3.932 123.417 119.914 -0.715 0.000 3.590 11 V HA 0.072 4.202 4.120 0.016 0.000 0.265 11 V C 1.025 176.804 176.094 -0.525 0.000 1.239 11 V CA 0.167 61.906 62.300 -0.936 0.000 1.117 11 V CB -1.173 30.095 31.823 -0.925 0.000 0.818 11 V HN 0.961 nan 8.190 nan 0.000 0.451 12 N N 1.117 119.600 118.700 -0.362 0.000 2.714 12 N HA -0.172 4.578 4.740 0.016 0.000 0.253 12 N C 0.284 175.695 175.510 -0.166 0.000 1.024 12 N CA 0.577 53.516 53.050 -0.186 0.000 0.726 12 N CB -1.025 37.450 38.487 -0.021 0.000 0.908 12 N HN 0.849 nan 8.380 nan 0.000 0.542 13 G N 0.244 108.904 108.800 -0.232 0.000 3.322 13 G HA2 -0.161 3.809 3.960 0.016 0.000 0.686 13 G HA3 -0.161 3.809 3.960 0.016 0.000 0.686 13 G C 0.432 175.192 174.900 -0.234 0.000 1.015 13 G CA -0.067 44.921 45.100 -0.188 0.000 0.826 13 G HN 0.381 nan 8.290 nan 0.000 0.538 14 L N 2.461 123.541 121.223 -0.239 0.000 2.056 14 L HA 0.128 4.478 4.340 0.016 0.000 0.207 14 L C 2.755 179.505 176.870 -0.200 0.000 1.078 14 L CA 2.508 57.170 54.840 -0.297 0.000 0.749 14 L CB -0.449 41.468 42.059 -0.236 0.000 0.901 14 L HN 0.684 nan 8.230 nan 0.000 0.433 15 R N -0.299 120.137 120.500 -0.107 0.000 2.092 15 R HA -0.011 4.338 4.340 0.016 0.000 0.231 15 R C 2.309 178.621 176.300 0.019 0.000 1.119 15 R CA 1.255 57.352 56.100 -0.005 0.000 0.970 15 R CB -0.920 29.377 30.300 -0.005 0.000 0.864 15 R HN 0.482 nan 8.270 nan 0.000 0.440 16 A N 0.332 123.128 122.820 -0.041 0.000 1.877 16 A HA -0.138 4.192 4.320 0.016 0.000 0.216 16 A C 2.299 179.866 177.584 -0.028 0.000 1.186 16 A CA 1.722 53.741 52.037 -0.029 0.000 0.620 16 A CB -0.832 18.147 19.000 -0.035 0.000 0.822 16 A HN 0.203 nan 8.150 nan 0.000 0.443 17 V N -0.436 119.421 119.914 -0.095 0.000 2.667 17 V HA -0.180 3.949 4.120 0.016 0.000 0.252 17 V C 2.371 178.506 176.094 0.069 0.000 1.065 17 V CA 2.667 64.915 62.300 -0.087 0.000 1.083 17 V CB -0.762 30.853 31.823 -0.348 0.000 0.692 17 V HN 0.859 nan 8.190 nan 0.000 0.468 18 H N 0.753 119.806 119.070 -0.029 0.000 2.389 18 H HA -0.052 4.513 4.556 0.016 0.000 0.299 18 H C 2.224 177.619 175.328 0.111 0.000 1.081 18 H CA 1.830 57.944 56.048 0.109 0.000 1.345 18 H CB -0.149 29.644 29.762 0.053 0.000 1.393 18 H HN 0.349 nan 8.280 nan 0.000 0.520 19 R N 0.251 120.704 120.500 -0.078 0.000 2.357 19 R HA -0.002 4.347 4.340 0.016 0.000 0.202 19 R C 0.241 176.509 176.300 -0.054 0.000 1.047 19 R CA 1.017 57.047 56.100 -0.116 0.000 1.034 19 R CB 0.161 30.441 30.300 -0.034 0.000 0.875 19 R HN 0.408 nan 8.270 nan 0.000 0.473 20 K N -0.520 119.886 120.400 0.010 0.000 3.123 20 K HA 0.212 4.542 4.320 0.016 0.000 0.209 20 K C 0.051 176.732 176.600 0.136 0.000 1.132 20 K CA 0.178 56.503 56.287 0.064 0.000 0.992 20 K CB 1.562 34.109 32.500 0.078 0.000 0.773 20 K HN 0.132 nan 8.250 nan 0.000 0.458 21 G N 1.486 110.362 108.800 0.128 0.000 2.182 21 G HA2 -0.325 3.645 3.960 0.016 0.000 0.248 21 G HA3 -0.325 3.645 3.960 0.016 0.000 0.248 21 G C 0.316 175.416 174.900 0.333 0.000 1.042 21 G CA 0.144 45.358 45.100 0.190 0.000 0.775 21 G HN 0.499 nan 8.290 nan 0.000 0.501 22 F N 0.198 120.293 119.950 0.242 0.000 2.113 22 F HA 0.123 4.660 4.527 0.017 0.000 0.297 22 F C 2.380 178.449 175.800 0.449 0.000 1.103 22 F CA 2.060 60.281 58.000 0.367 0.000 1.248 22 F CB -0.188 38.967 39.000 0.258 0.000 0.999 22 F HN 0.215 nan 8.300 nan 0.000 0.475 23 L N 0.229 121.609 121.223 0.262 0.000 2.093 23 L HA -0.190 4.159 4.340 0.016 0.000 0.208 23 L C 2.530 179.440 176.870 0.066 0.000 1.085 23 L CA 1.637 56.554 54.840 0.128 0.000 0.755 23 L CB -0.717 41.499 42.059 0.261 0.000 0.904 23 L HN 0.179 nan 8.230 nan 0.000 0.435 24 K N -0.058 120.415 120.400 0.122 0.000 2.002 24 K HA -0.270 4.059 4.320 0.016 0.000 0.209 24 K C 2.131 178.783 176.600 0.087 0.000 1.048 24 K CA 1.849 58.190 56.287 0.090 0.000 0.930 24 K CB -0.450 32.117 32.500 0.113 0.000 0.714 24 K HN 0.237 nan 8.250 nan 0.000 0.438 25 W N 0.970 122.283 121.300 0.021 0.000 2.318 25 W HA -0.264 4.407 4.660 0.017 0.000 0.313 25 W C 1.716 178.250 176.519 0.026 0.000 1.221 25 W CA 1.929 59.292 57.345 0.029 0.000 1.266 25 W CB -0.627 28.880 29.460 0.079 0.000 1.150 25 W HN 0.183 nan 8.180 nan 0.000 0.496 26 F N 0.333 119.994 119.950 -0.481 0.000 2.202 26 F HA -0.279 4.258 4.527 0.017 0.000 0.301 26 F C 2.408 177.850 175.800 -0.596 0.000 1.082 26 F CA 1.626 59.132 58.000 -0.824 0.000 1.313 26 F CB -0.205 38.326 39.000 -0.783 0.000 1.024 26 F HN -0.064 nan 8.300 nan 0.000 0.495 27 M N 0.230 119.605 119.600 -0.375 0.000 2.236 27 M HA -0.171 4.319 4.480 0.016 0.000 0.266 27 M C 1.810 177.951 176.300 -0.265 0.000 1.070 27 M CA 1.679 56.779 55.300 -0.334 0.000 1.137 27 M CB -0.090 32.395 32.600 -0.191 0.000 1.378 27 M HN 0.096 nan 8.290 nan 0.000 0.426 28 E N -0.556 119.494 120.200 -0.251 0.000 2.208 28 E HA -0.216 4.144 4.350 0.016 0.000 0.193 28 E C 1.668 178.124 176.600 -0.241 0.000 0.988 28 E CA 0.939 57.223 56.400 -0.194 0.000 0.828 28 E CB 0.028 29.656 29.700 -0.120 0.000 0.763 28 E HN 0.393 nan 8.360 nan 0.000 0.478 29 E N 1.318 121.258 120.200 -0.434 0.000 2.170 29 E HA -0.042 4.318 4.350 0.016 0.000 0.191 29 E C -0.236 176.251 176.600 -0.188 0.000 0.981 29 E CA 0.386 56.564 56.400 -0.370 0.000 0.830 29 E CB 0.066 29.310 29.700 -0.759 0.000 0.775 29 E HN -0.053 nan 8.360 nan 0.000 0.470 30 K N 1.026 121.302 120.400 -0.206 0.000 3.490 30 K HA -0.163 4.167 4.320 0.016 0.000 0.273 30 K C -2.384 174.268 176.600 0.088 0.000 0.916 30 K CA 0.486 56.739 56.287 -0.056 0.000 0.718 30 K CB -1.292 31.171 32.500 -0.061 0.000 1.477 30 K HN 0.328 nan 8.250 nan 0.000 0.452 31 P HA 0.067 nan 4.420 nan 0.000 0.276 31 P C 0.059 177.565 177.300 0.344 0.000 1.252 31 P CA -0.254 63.002 63.100 0.260 0.000 0.802 31 P CB 0.680 32.562 31.700 0.304 0.000 1.035 32 D N -0.106 120.448 120.400 0.257 0.000 2.213 32 D HA 0.081 4.731 4.640 0.016 0.000 0.205 32 D C 0.592 177.087 176.300 0.325 0.000 0.961 32 D CA 1.325 55.459 54.000 0.224 0.000 0.853 32 D CB 0.403 41.280 40.800 0.129 0.000 0.967 32 D HN 0.337 nan 8.370 nan 0.000 0.496 33 I N 1.225 121.998 120.570 0.339 0.000 2.569 33 I HA 0.254 4.434 4.170 0.016 0.000 0.290 33 I C -0.956 175.401 176.117 0.400 0.000 1.088 33 I CA -0.539 60.989 61.300 0.379 0.000 1.047 33 I CB 3.238 41.395 38.000 0.262 0.000 1.237 33 I HN -0.198 nan 8.210 nan 0.000 0.421 34 L N 5.804 127.281 121.223 0.422 0.000 2.343 34 L HA 0.550 4.900 4.340 0.016 0.000 0.278 34 L C -1.152 175.918 176.870 0.333 0.000 0.996 34 L CA -0.346 54.703 54.840 0.349 0.000 0.831 34 L CB 1.350 43.511 42.059 0.170 0.000 1.232 34 L HN 0.717 nan 8.230 nan 0.000 0.413 35 C N 5.649 125.126 119.300 0.295 0.000 2.319 35 C HA 0.619 5.089 4.460 0.016 0.000 0.335 35 C C 0.138 175.221 174.990 0.154 0.000 1.274 35 C CA -0.671 58.471 59.018 0.207 0.000 1.806 35 C CB 0.851 28.708 27.740 0.196 0.000 2.329 35 C HN 0.604 nan 8.230 nan 0.000 0.524 36 L N 3.092 124.350 121.223 0.059 0.000 2.362 36 L HA 0.610 4.959 4.340 0.016 0.000 0.271 36 L C -0.632 176.148 176.870 -0.151 0.000 1.002 36 L CA -0.493 54.327 54.840 -0.033 0.000 0.818 36 L CB 1.542 43.566 42.059 -0.059 0.000 1.298 36 L HN 0.565 nan 8.230 nan 0.000 0.420 37 Q N 0.829 120.465 119.800 -0.273 0.000 2.377 37 Q HA 0.416 4.766 4.340 0.016 0.000 0.271 37 Q C -0.898 174.716 176.000 -0.643 0.000 1.077 37 Q CA -0.752 54.773 55.803 -0.463 0.000 0.820 37 Q CB 1.953 30.377 28.738 -0.525 0.000 1.347 37 Q HN 0.479 nan 8.270 nan 0.000 0.444 38 E N 1.560 121.279 120.200 -0.801 0.000 2.257 38 E HA -0.215 4.145 4.350 0.016 0.000 0.217 38 E C 0.101 176.455 176.600 -0.410 0.000 1.248 38 E CA -0.324 55.660 56.400 -0.694 0.000 0.691 38 E CB -0.255 28.966 29.700 -0.798 0.000 1.185 38 E HN 0.578 nan 8.360 nan 0.000 0.377 39 I N 0.698 121.088 120.570 -0.300 0.000 2.202 39 I HA -0.174 4.005 4.170 0.016 0.000 0.242 39 I C 1.526 177.543 176.117 -0.165 0.000 1.091 39 I CA 1.760 62.941 61.300 -0.199 0.000 1.368 39 I CB -0.655 37.295 38.000 -0.084 0.000 1.058 39 I HN 0.416 nan 8.210 nan 0.000 0.410 40 K N 0.268 120.580 120.400 -0.147 0.000 3.117 40 K HA -0.139 4.190 4.320 0.016 0.000 0.269 40 K C -0.113 176.444 176.600 -0.072 0.000 1.098 40 K CA 0.480 56.709 56.287 -0.097 0.000 0.785 40 K CB -1.730 30.716 32.500 -0.091 0.000 1.242 40 K HN 0.484 nan 8.250 nan 0.000 0.491 41 A N -0.735 122.040 122.820 -0.075 0.000 2.597 41 A HA 0.763 5.093 4.320 0.016 0.000 0.292 41 A C -1.419 176.102 177.584 -0.104 0.000 1.057 41 A CA -0.252 51.732 52.037 -0.089 0.000 0.674 41 A CB 1.289 20.218 19.000 -0.118 0.000 1.278 41 A HN 0.415 nan 8.150 nan 0.000 0.416 42 A N 1.720 124.466 122.820 -0.123 0.000 2.303 42 A HA 0.782 5.111 4.320 0.016 0.000 0.317 42 A C -1.501 175.909 177.584 -0.289 0.000 1.149 42 A CA -1.695 50.247 52.037 -0.157 0.000 0.822 42 A CB 0.133 19.072 19.000 -0.102 0.000 1.131 42 A HN 0.494 nan 8.150 nan 0.000 0.493 43 P HA -0.235 nan 4.420 nan 0.000 0.219 43 P C 0.616 177.697 177.300 -0.366 0.000 1.153 43 P CA 1.792 64.508 63.100 -0.639 0.000 0.865 43 P CB 0.182 31.538 31.700 -0.573 0.000 0.788 44 E N -1.195 118.868 120.200 -0.228 0.000 2.418 44 E HA -0.122 4.238 4.350 0.016 0.000 0.197 44 E C 1.650 178.170 176.600 -0.134 0.000 1.026 44 E CA 0.705 57.014 56.400 -0.152 0.000 0.862 44 E CB -0.512 29.129 29.700 -0.099 0.000 0.799 44 E HN 0.282 nan 8.360 nan 0.000 0.518 45 Q N -0.305 119.405 119.800 -0.151 0.000 2.319 45 Q HA 0.257 4.607 4.340 0.016 0.000 0.202 45 Q C -0.487 175.430 176.000 -0.138 0.000 0.896 45 Q CA 0.126 55.857 55.803 -0.120 0.000 0.942 45 Q CB 0.508 29.186 28.738 -0.100 0.000 1.083 45 Q HN 0.203 nan 8.270 nan 0.000 0.510 46 L N 1.468 122.575 121.223 -0.193 0.000 2.295 46 L HA 0.459 4.809 4.340 0.016 0.000 0.285 46 L C -2.097 174.672 176.870 -0.168 0.000 1.035 46 L CA -2.342 52.376 54.840 -0.203 0.000 0.806 46 L CB 1.133 43.011 42.059 -0.302 0.000 1.214 46 L HN -0.093 nan 8.230 nan 0.000 0.426 47 P HA -0.069 nan 4.420 nan 0.000 0.264 47 P C 0.238 177.472 177.300 -0.109 0.000 1.179 47 P CA -0.036 63.004 63.100 -0.099 0.000 0.763 47 P CB 0.470 32.108 31.700 -0.104 0.000 0.806 48 R N 4.484 124.947 120.500 -0.063 0.000 2.148 48 R HA -0.134 4.215 4.340 0.016 0.000 0.227 48 R C 1.553 177.850 176.300 -0.005 0.000 1.103 48 R CA 1.533 57.594 56.100 -0.064 0.000 0.983 48 R CB -0.431 29.886 30.300 0.030 0.000 0.874 48 R HN 0.408 nan 8.270 nan 0.000 0.451 49 K N 0.664 121.082 120.400 0.030 0.000 2.432 49 K HA -0.022 4.307 4.320 0.016 0.000 0.196 49 K C 1.544 178.197 176.600 0.089 0.000 1.038 49 K CA 0.840 57.179 56.287 0.086 0.000 0.986 49 K CB 0.077 32.637 32.500 0.100 0.000 0.782 49 K HN 0.361 nan 8.250 nan 0.000 0.485 50 L N 1.246 122.471 121.223 0.003 0.000 2.307 50 L HA 0.053 4.402 4.340 0.016 0.000 0.211 50 L C 2.669 179.684 176.870 0.243 0.000 1.099 50 L CA 0.615 55.496 54.840 0.068 0.000 0.816 50 L CB 0.018 41.998 42.059 -0.131 0.000 0.952 50 L HN 0.294 nan 8.230 nan 0.000 0.455 51 R N -1.386 119.161 120.500 0.078 0.000 2.237 51 R HA 0.025 4.375 4.340 0.016 0.000 0.195 51 R C -0.047 176.306 176.300 0.088 0.000 0.956 51 R CA 0.261 56.415 56.100 0.089 0.000 1.029 51 R CB -0.094 30.026 30.300 -0.299 0.000 0.972 51 R HN 0.306 nan 8.270 nan 0.000 0.493 52 H N 0.753 119.958 119.070 0.225 0.000 2.718 52 H HA 0.392 4.958 4.556 0.016 0.000 0.295 52 H C -1.347 174.112 175.328 0.218 0.000 1.051 52 H CA -1.037 55.135 56.048 0.206 0.000 1.260 52 H CB 1.997 31.833 29.762 0.123 0.000 1.403 52 H HN -0.127 nan 8.280 nan 0.000 0.488 53 V N 3.004 123.155 119.914 0.395 0.000 2.435 53 V HA 0.076 4.206 4.120 0.016 0.000 0.290 53 V C 0.460 176.719 176.094 0.275 0.000 1.030 53 V CA -0.968 61.504 62.300 0.287 0.000 0.881 53 V CB 1.593 33.558 31.823 0.237 0.000 0.983 53 V HN 0.712 nan 8.190 nan 0.000 0.445 54 E N 2.826 123.129 120.200 0.173 0.000 2.417 54 E HA 0.282 4.642 4.350 0.016 0.000 0.261 54 E C 1.200 177.874 176.600 0.124 0.000 1.000 54 E CA 1.281 57.754 56.400 0.122 0.000 0.919 54 E CB 0.912 30.648 29.700 0.061 0.000 0.955 54 E HN 1.082 nan 8.360 nan 0.000 0.455 55 G N 3.286 112.123 108.800 0.062 0.000 2.175 55 G HA2 -0.278 3.692 3.960 0.016 0.000 0.244 55 G HA3 -0.278 3.692 3.960 0.016 0.000 0.244 55 G C -0.272 174.499 174.900 -0.214 0.000 0.982 55 G CA 0.070 45.113 45.100 -0.095 0.000 0.641 55 G HN 0.449 nan 8.290 nan 0.000 0.527 56 Y N 0.093 120.459 120.300 0.110 0.000 2.499 56 Y HA 0.771 5.331 4.550 0.016 0.000 0.347 56 Y C 0.534 176.559 175.900 0.209 0.000 0.987 56 Y CA -1.165 57.061 58.100 0.210 0.000 1.044 56 Y CB 1.353 40.014 38.460 0.336 0.000 1.245 56 Y HN -0.036 nan 8.280 nan 0.000 0.461 57 R N 1.480 122.193 120.500 0.355 0.000 2.294 57 R HA 0.499 4.848 4.340 0.016 0.000 0.319 57 R C -0.972 175.270 176.300 -0.097 0.000 0.984 57 R CA -0.574 55.585 56.100 0.099 0.000 0.861 57 R CB 1.716 32.059 30.300 0.072 0.000 1.104 57 R HN 0.628 nan 8.270 nan 0.000 0.451 58 S N 3.199 118.684 115.700 -0.358 0.000 2.508 58 S HA 0.630 5.110 4.470 0.016 0.000 0.284 58 S C -0.688 173.285 174.600 -1.045 0.000 1.192 58 S CA -0.401 57.411 58.200 -0.646 0.000 1.070 58 S CB 0.605 63.646 63.200 -0.265 0.000 1.004 58 S HN 0.331 nan 8.310 nan 0.000 0.493 59 F N 1.813 121.451 119.950 -0.519 0.000 2.557 59 F HA 0.568 5.104 4.527 0.016 0.000 0.316 59 F C -0.818 174.636 175.800 -0.576 0.000 1.141 59 F CA -0.844 56.961 58.000 -0.325 0.000 0.922 59 F CB 1.164 40.067 39.000 -0.163 0.000 1.194 59 F HN 0.403 nan 8.300 nan 0.000 0.443 60 F N 0.646 120.619 119.950 0.039 0.000 2.520 60 F HA 0.613 5.149 4.527 0.015 0.000 0.322 60 F C 0.047 175.839 175.800 -0.013 0.000 1.103 60 F CA -0.837 57.143 58.000 -0.034 0.000 0.926 60 F CB 2.489 41.443 39.000 -0.077 0.000 1.154 60 F HN 0.238 nan 8.300 nan 0.000 0.453 61 T N 3.859 118.487 114.554 0.123 0.000 3.150 61 T HA 0.338 4.697 4.350 0.016 0.000 0.383 61 T C -2.753 171.972 174.700 0.042 0.000 1.313 61 T CA -1.411 60.722 62.100 0.056 0.000 1.235 61 T CB 0.737 69.604 68.868 -0.001 0.000 1.088 61 T HN 0.112 nan 8.240 nan 0.000 0.556 62 P HA 0.490 nan 4.420 nan 0.000 0.276 62 P C -0.467 176.848 177.300 0.025 0.000 1.244 62 P CA -0.570 62.544 63.100 0.024 0.000 0.801 62 P CB 0.571 32.280 31.700 0.015 0.000 1.006 63 A N 1.169 124.012 122.820 0.038 0.000 2.351 63 A HA 0.098 4.428 4.320 0.016 0.000 0.257 63 A C 1.518 179.147 177.584 0.074 0.000 1.087 63 A CA -0.198 51.891 52.037 0.086 0.000 0.798 63 A CB -0.375 18.744 19.000 0.197 0.000 1.033 63 A HN 0.666 nan 8.150 nan 0.000 0.488 64 E N 0.199 120.438 120.200 0.065 0.000 2.095 64 E HA -0.245 4.114 4.350 0.016 0.000 0.212 64 E C 0.971 177.591 176.600 0.033 0.000 1.044 64 E CA 1.732 58.153 56.400 0.034 0.000 0.857 64 E CB -0.048 29.663 29.700 0.018 0.000 0.764 64 E HN 0.604 nan 8.360 nan 0.000 0.462 65 R N 1.526 122.059 120.500 0.056 0.000 2.389 65 R HA 0.032 4.381 4.340 0.016 0.000 0.295 65 R C -0.824 175.527 176.300 0.084 0.000 1.075 65 R CA -0.244 55.876 56.100 0.034 0.000 1.005 65 R CB 0.504 30.770 30.300 -0.058 0.000 0.987 65 R HN -0.200 nan 8.270 nan 0.000 0.452 66 K N 2.533 122.955 120.400 0.037 0.000 2.237 66 K HA 0.289 4.618 4.320 0.016 0.000 0.270 66 K C 0.874 177.505 176.600 0.051 0.000 1.015 66 K CA 0.287 56.592 56.287 0.030 0.000 0.949 66 K CB 0.842 33.341 32.500 -0.001 0.000 0.976 66 K HN 0.784 nan 8.250 nan 0.000 0.472 67 G N 0.645 109.466 108.800 0.034 0.000 2.187 67 G HA2 -0.319 3.650 3.960 0.016 0.000 0.261 67 G HA3 -0.319 3.650 3.960 0.016 0.000 0.261 67 G C -0.767 174.192 174.900 0.099 0.000 1.000 67 G CA 0.745 45.865 45.100 0.034 0.000 0.718 67 G HN 0.598 nan 8.290 nan 0.000 0.519 68 Y N 0.746 121.026 120.300 -0.034 0.000 2.376 68 Y HA 0.481 5.040 4.550 0.015 0.000 0.340 68 Y C 1.042 176.938 175.900 -0.006 0.000 0.965 68 Y CA 0.232 58.319 58.100 -0.022 0.000 1.078 68 Y CB 1.560 40.004 38.460 -0.025 0.000 1.193 68 Y HN 1.249 nan 8.280 nan 0.000 0.452 69 S N 3.388 118.705 115.700 -0.639 0.000 4.041 69 S HA -0.131 4.348 4.470 0.016 0.000 0.549 69 S C 0.728 175.172 174.600 -0.260 0.000 1.977 69 S CA 1.199 59.119 58.200 -0.466 0.000 4.160 69 S CB -2.191 60.686 63.200 -0.539 0.000 0.741 69 S HN 2.796 nan 8.310 nan 0.000 0.622 70 G N -0.902 107.802 108.800 -0.160 0.000 2.722 70 G HA2 0.424 4.393 3.960 0.016 0.000 0.686 70 G HA3 0.424 4.393 3.960 0.016 0.000 0.686 70 G C -0.246 174.573 174.900 -0.135 0.000 1.282 70 G CA -0.110 44.932 45.100 -0.097 0.000 0.817 70 G HN 2.333 nan 8.290 nan 0.000 0.605 71 V N -0.550 119.312 119.914 -0.087 0.000 2.914 71 V HA 1.070 5.200 4.120 0.016 0.000 0.314 71 V C 0.405 176.441 176.094 -0.096 0.000 1.084 71 V CA -0.043 62.190 62.300 -0.112 0.000 0.963 71 V CB 1.658 33.426 31.823 -0.091 0.000 1.025 71 V HN 2.757 nan 8.190 nan 0.000 0.432 72 A N 4.379 127.110 122.820 -0.149 0.000 2.469 72 A HA 0.963 5.293 4.320 0.016 0.000 0.299 72 A C -0.818 176.614 177.584 -0.254 0.000 1.098 72 A CA -0.793 51.049 52.037 -0.326 0.000 0.737 72 A CB 2.236 20.942 19.000 -0.490 0.000 1.312 72 A HN 1.362 nan 8.150 nan 0.000 0.414 73 M N 1.348 120.732 119.600 -0.361 0.000 2.267 73 M HA 0.592 5.082 4.480 0.016 0.000 0.289 73 M C -2.280 173.927 176.300 -0.156 0.000 1.043 73 M CA -0.306 54.951 55.300 -0.072 0.000 0.928 73 M CB 1.470 34.153 32.600 0.137 0.000 1.613 73 M HN 0.718 nan 8.290 nan 0.000 0.450 74 Y N 1.841 122.237 120.300 0.160 0.000 2.352 74 Y HA 0.666 5.225 4.550 0.016 0.000 0.339 74 Y C 0.145 176.331 175.900 0.477 0.000 0.992 74 Y CA -0.435 57.829 58.100 0.274 0.000 1.100 74 Y CB 2.267 40.843 38.460 0.194 0.000 1.192 74 Y HN 0.573 nan 8.280 nan 0.000 0.458 75 T N 2.597 117.576 114.554 0.709 0.000 2.993 75 T HA 0.267 4.626 4.350 0.016 0.000 0.312 75 T C 0.470 175.438 174.700 0.447 0.000 1.115 75 T CA -0.785 61.682 62.100 0.612 0.000 1.027 75 T CB 1.020 70.248 68.868 0.599 0.000 1.116 75 T HN 0.755 nan 8.240 nan 0.000 0.464 76 K N 1.921 122.442 120.400 0.200 0.000 2.009 76 K HA 0.020 4.349 4.320 0.016 0.000 0.210 76 K C 0.622 177.273 176.600 0.086 0.000 1.049 76 K CA 1.173 57.420 56.287 -0.067 0.000 0.929 76 K CB -0.023 32.371 32.500 -0.177 0.000 0.714 76 K HN 0.372 nan 8.250 nan 0.000 0.440 77 V N 3.847 123.859 119.914 0.163 0.000 2.427 77 V HA 0.161 4.291 4.120 0.016 0.000 0.286 77 V C -2.224 174.080 176.094 0.350 0.000 1.034 77 V CA -2.033 60.390 62.300 0.205 0.000 0.893 77 V CB 1.341 33.265 31.823 0.170 0.000 0.982 77 V HN 0.166 nan 8.190 nan 0.000 0.452 78 P HA 0.327 nan 4.420 nan 0.000 0.278 78 P C -2.704 174.682 177.300 0.144 0.000 1.238 78 P CA -1.739 61.563 63.100 0.338 0.000 0.794 78 P CB 0.404 32.292 31.700 0.314 0.000 0.955 79 P HA 0.036 nan 4.420 nan 0.000 0.274 79 P C 1.019 178.097 177.300 -0.370 0.000 1.237 79 P CA -0.161 62.543 63.100 -0.661 0.000 0.793 79 P CB 0.543 31.509 31.700 -1.224 0.000 0.977 80 S N 0.550 116.061 115.700 -0.313 0.000 2.447 80 S HA -0.003 4.477 4.470 0.016 0.000 0.233 80 S C 0.660 175.136 174.600 -0.207 0.000 1.006 80 S CA 0.878 58.965 58.200 -0.189 0.000 0.957 80 S CB -0.686 62.432 63.200 -0.135 0.000 0.773 80 S HN 0.735 nan 8.310 nan 0.000 0.507 81 S N -0.427 115.094 115.700 -0.298 0.000 2.595 81 S HA 0.648 5.127 4.470 0.016 0.000 0.270 81 S C -1.587 172.795 174.600 -0.363 0.000 1.145 81 S CA -1.125 56.906 58.200 -0.282 0.000 0.825 81 S CB 1.005 64.097 63.200 -0.180 0.000 1.107 81 S HN 0.136 nan 8.310 nan 0.000 0.461 82 L N 1.264 122.292 121.223 -0.325 0.000 2.365 82 L HA 0.633 4.983 4.340 0.016 0.000 0.273 82 L C -0.056 176.694 176.870 -0.200 0.000 1.000 82 L CA -0.367 54.289 54.840 -0.306 0.000 0.819 82 L CB 1.914 43.771 42.059 -0.338 0.000 1.284 82 L HN 0.884 nan 8.230 nan 0.000 0.418 83 R N 1.765 122.155 120.500 -0.184 0.000 2.445 83 R HA 0.350 4.700 4.340 0.016 0.000 0.308 83 R C -0.274 175.940 176.300 -0.144 0.000 0.961 83 R CA -0.359 55.657 56.100 -0.139 0.000 0.862 83 R CB 1.334 31.559 30.300 -0.124 0.000 1.144 83 R HN 0.627 nan 8.270 nan 0.000 0.447 84 E N 1.394 121.521 120.200 -0.120 0.000 2.585 84 E HA 0.250 4.610 4.350 0.016 0.000 0.206 84 E C -0.056 176.445 176.600 -0.166 0.000 1.007 84 E CA -0.403 55.920 56.400 -0.128 0.000 1.028 84 E CB 1.485 31.137 29.700 -0.081 0.000 1.087 84 E HN 0.799 nan 8.360 nan 0.000 0.455 85 G N -0.639 108.037 108.800 -0.206 0.000 2.495 85 G HA2 0.242 4.212 3.960 0.016 0.000 0.294 85 G HA3 0.242 4.212 3.960 0.016 0.000 0.294 85 G C -0.671 174.093 174.900 -0.226 0.000 1.397 85 G CA -0.826 44.102 45.100 -0.287 0.000 0.790 85 G HN 0.137 nan 8.290 nan 0.000 0.486 86 F N 0.529 120.476 119.950 -0.004 0.000 2.721 86 F HA 0.367 4.903 4.527 0.015 0.000 0.301 86 F C 1.900 177.703 175.800 0.006 0.000 1.096 86 F CA 0.381 58.378 58.000 -0.005 0.000 1.308 86 F CB 1.098 40.078 39.000 -0.033 0.000 1.086 86 F HN 0.963 nan 8.300 nan 0.000 0.587 87 G N 1.526 110.410 108.800 0.141 0.000 2.204 87 G HA2 -0.193 3.776 3.960 0.016 0.000 0.244 87 G HA3 -0.193 3.776 3.960 0.016 0.000 0.244 87 G C -0.639 174.312 174.900 0.085 0.000 1.062 87 G CA -0.070 45.080 45.100 0.084 0.000 0.798 87 G HN 0.164 nan 8.290 nan 0.000 0.496 88 V N -0.036 119.937 119.914 0.098 0.000 2.577 88 V HA 0.405 4.535 4.120 0.016 0.000 0.294 88 V C 0.892 176.954 176.094 -0.054 0.000 1.052 88 V CA 0.047 62.365 62.300 0.030 0.000 0.891 88 V CB 1.553 33.454 31.823 0.130 0.000 1.017 88 V HN 0.597 nan 8.190 nan 0.000 0.436 89 E N 5.471 125.613 120.200 -0.095 0.000 2.208 89 E HA -0.191 4.169 4.350 0.016 0.000 0.193 89 E C 1.787 178.332 176.600 -0.092 0.000 0.988 89 E CA 1.366 57.724 56.400 -0.070 0.000 0.828 89 E CB -0.092 29.578 29.700 -0.051 0.000 0.763 89 E HN 0.744 nan 8.360 nan 0.000 0.478 90 R N 0.115 120.478 120.500 -0.228 0.000 2.280 90 R HA 0.001 4.350 4.340 0.016 0.000 0.207 90 R C 1.148 177.464 176.300 0.026 0.000 1.043 90 R CA 1.250 57.249 56.100 -0.167 0.000 1.006 90 R CB -0.481 29.687 30.300 -0.221 0.000 0.885 90 R HN 0.311 nan 8.270 nan 0.000 0.467 91 F N 0.437 120.496 119.950 0.182 0.000 2.622 91 F HA 0.214 4.749 4.527 0.013 0.000 0.288 91 F C 1.192 177.047 175.800 0.091 0.000 1.120 91 F CA -0.489 57.629 58.000 0.197 0.000 1.423 91 F CB 0.285 39.260 39.000 -0.040 0.000 1.127 91 F HN -0.047 nan 8.300 nan 0.000 0.588 92 D N -0.162 120.316 120.400 0.130 0.000 2.347 92 D HA -0.066 4.583 4.640 0.016 0.000 0.215 92 D C 2.076 178.394 176.300 0.031 0.000 0.976 92 D CA 1.348 55.356 54.000 0.015 0.000 0.884 92 D CB -0.343 40.445 40.800 -0.021 0.000 0.915 92 D HN 0.258 nan 8.370 nan 0.000 0.526 93 T N -2.897 111.699 114.554 0.071 0.000 3.069 93 T HA 0.146 4.505 4.350 0.016 0.000 0.252 93 T C 1.197 175.951 174.700 0.090 0.000 1.053 93 T CA -0.098 62.035 62.100 0.056 0.000 0.964 93 T CB 0.178 69.066 68.868 0.034 0.000 1.005 93 T HN -0.009 nan 8.240 nan 0.000 0.532 94 E N 1.168 121.450 120.200 0.137 0.000 2.444 94 E HA 0.301 4.661 4.350 0.016 0.000 0.191 94 E C 1.046 177.695 176.600 0.082 0.000 1.041 94 E CA -0.164 56.339 56.400 0.173 0.000 0.883 94 E CB 0.024 29.868 29.700 0.240 0.000 1.024 94 E HN 0.666 nan 8.360 nan 0.000 0.470 95 G N 2.453 111.281 108.800 0.047 0.000 2.295 95 G HA2 -0.339 3.630 3.960 0.016 0.000 0.287 95 G HA3 -0.339 3.630 3.960 0.016 0.000 0.287 95 G C 0.675 175.567 174.900 -0.014 0.000 1.055 95 G CA 0.452 45.554 45.100 0.003 0.000 0.922 95 G HN 0.289 nan 8.290 nan 0.000 0.503 96 R N -1.280 119.212 120.500 -0.014 0.000 2.335 96 R HA 0.357 4.706 4.340 0.016 0.000 0.210 96 R C 0.579 176.828 176.300 -0.084 0.000 0.892 96 R CA 0.363 56.431 56.100 -0.053 0.000 1.048 96 R CB 0.638 30.867 30.300 -0.119 0.000 1.067 96 R HN 0.489 nan 8.270 nan 0.000 0.524 97 I N 0.725 121.223 120.570 -0.120 0.000 2.447 97 I HA 0.255 4.435 4.170 0.016 0.000 0.287 97 I C -0.715 175.312 176.117 -0.150 0.000 1.023 97 I CA -0.431 60.747 61.300 -0.203 0.000 1.083 97 I CB 2.102 39.797 38.000 -0.509 0.000 1.245 97 I HN -0.182 nan 8.210 nan 0.000 0.434 98 Q N 6.478 126.216 119.800 -0.105 0.000 2.292 98 Q HA 0.624 4.974 4.340 0.016 0.000 0.270 98 Q C -1.346 174.589 176.000 -0.109 0.000 1.024 98 Q CA -0.546 55.199 55.803 -0.097 0.000 0.768 98 Q CB 2.936 31.642 28.738 -0.052 0.000 1.250 98 Q HN 0.595 nan 8.270 nan 0.000 0.447 99 I N 2.269 122.723 120.570 -0.192 0.000 2.437 99 I HA 0.477 4.656 4.170 0.016 0.000 0.279 99 I C -0.429 175.542 176.117 -0.243 0.000 1.028 99 I CA -0.534 60.584 61.300 -0.303 0.000 1.142 99 I CB 1.697 39.396 38.000 -0.502 0.000 1.266 99 I HN 0.487 nan 8.210 nan 0.000 0.461 100 A N 4.096 126.813 122.820 -0.170 0.000 2.260 100 A HA 0.401 4.731 4.320 0.016 0.000 0.314 100 A C -0.446 176.908 177.584 -0.384 0.000 1.257 100 A CA -0.436 51.399 52.037 -0.337 0.000 0.871 100 A CB 0.568 19.372 19.000 -0.327 0.000 1.166 100 A HN 0.630 nan 8.150 nan 0.000 0.522 101 D N 3.264 123.381 120.400 -0.472 0.000 2.468 101 D HA 0.400 5.049 4.640 0.016 0.000 0.218 101 D C -0.424 175.548 176.300 -0.547 0.000 1.155 101 D CA 0.096 53.878 54.000 -0.363 0.000 0.924 101 D CB -0.335 40.323 40.800 -0.238 0.000 1.029 101 D HN 0.281 nan 8.370 nan 0.000 0.515 102 F N 0.997 120.754 119.950 -0.321 0.000 2.284 102 F HA 0.206 4.743 4.527 0.016 0.000 0.297 102 F C 1.848 177.430 175.800 -0.364 0.000 1.215 102 F CA -0.634 57.121 58.000 -0.409 0.000 1.120 102 F CB 0.568 39.136 39.000 -0.719 0.000 1.426 102 F HN 0.131 nan 8.300 nan 0.000 0.514 103 D N -0.646 119.705 120.400 -0.082 0.000 2.301 103 D HA 0.002 4.652 4.640 0.016 0.000 0.206 103 D C 0.977 177.257 176.300 -0.033 0.000 0.979 103 D CA 0.940 54.907 54.000 -0.053 0.000 0.874 103 D CB -0.239 40.557 40.800 -0.008 0.000 0.968 103 D HN 0.440 nan 8.370 nan 0.000 0.510 104 D N -0.886 119.500 120.400 -0.023 0.000 2.340 104 D HA 0.154 4.803 4.640 0.016 0.000 0.220 104 D C -0.063 176.340 176.300 0.172 0.000 1.039 104 D CA 0.216 54.283 54.000 0.112 0.000 0.866 104 D CB 0.141 41.117 40.800 0.293 0.000 0.913 104 D HN 0.280 nan 8.370 nan 0.000 0.523 105 F N -2.341 117.654 119.950 0.075 0.000 2.793 105 F HA 0.322 4.858 4.527 0.016 0.000 0.316 105 F C -2.053 173.867 175.800 0.199 0.000 1.147 105 F CA -1.519 56.515 58.000 0.057 0.000 0.930 105 F CB 0.704 39.742 39.000 0.064 0.000 1.277 105 F HN -0.389 nan 8.300 nan 0.000 0.443 106 L N 2.516 124.005 121.223 0.444 0.000 2.357 106 L HA 0.610 4.959 4.340 0.016 0.000 0.273 106 L C -0.986 176.342 176.870 0.763 0.000 1.080 106 L CA -1.166 53.925 54.840 0.418 0.000 0.803 106 L CB 1.634 43.889 42.059 0.326 0.000 1.174 106 L HN 0.675 nan 8.230 nan 0.000 0.443 107 L N 3.219 124.829 121.223 0.645 0.000 2.316 107 L HA 0.394 4.743 4.340 0.016 0.000 0.280 107 L C -1.139 176.007 176.870 0.460 0.000 1.006 107 L CA -0.099 55.166 54.840 0.707 0.000 0.836 107 L CB 0.782 43.360 42.059 0.866 0.000 1.221 107 L HN 0.212 nan 8.230 nan 0.000 0.418 108 Y N 3.752 124.297 120.300 0.408 0.000 2.404 108 Y HA 0.344 4.903 4.550 0.016 0.000 0.344 108 Y C 0.520 176.571 175.900 0.252 0.000 0.995 108 Y CA -0.214 58.082 58.100 0.328 0.000 1.201 108 Y CB 0.600 39.316 38.460 0.427 0.000 1.151 108 Y HN 0.609 nan 8.280 nan 0.000 0.517 109 N N 4.847 123.697 118.700 0.250 0.000 2.527 109 N HA 0.300 5.050 4.740 0.016 0.000 0.236 109 N C -1.608 173.924 175.510 0.035 0.000 0.999 109 N CA -0.208 52.927 53.050 0.142 0.000 0.935 109 N CB 0.147 38.700 38.487 0.111 0.000 1.132 109 N HN 0.385 nan 8.380 nan 0.000 0.511 110 I N 3.077 123.624 120.570 -0.039 0.000 2.465 110 I HA 0.222 4.401 4.170 0.016 0.000 0.291 110 I C -0.917 174.998 176.117 -0.337 0.000 1.014 110 I CA -0.864 60.253 61.300 -0.305 0.000 1.093 110 I CB 1.162 38.739 38.000 -0.706 0.000 1.267 110 I HN 0.426 nan 8.210 nan 0.000 0.431 111 Y N 7.141 127.127 120.300 -0.523 0.000 2.587 111 Y HA 0.491 5.051 4.550 0.018 0.000 0.328 111 Y C -0.889 174.606 175.900 -0.675 0.000 0.980 111 Y CA -1.648 56.177 58.100 -0.457 0.000 1.272 111 Y CB 0.314 38.564 38.460 -0.351 0.000 1.094 111 Y HN 0.296 nan 8.280 nan 0.000 0.503 112 F N 7.138 126.715 119.950 -0.622 0.000 2.459 112 F HA 0.355 4.891 4.527 0.015 0.000 0.346 112 F C -1.708 173.498 175.800 -0.991 0.000 1.128 112 F CA -1.808 55.639 58.000 -0.923 0.000 1.268 112 F CB 0.252 38.880 39.000 -0.620 0.000 1.161 112 F HN 0.440 nan 8.300 nan 0.000 0.583 113 P HA 0.001 nan 4.420 nan 0.000 0.274 113 P C -0.701 176.341 177.300 -0.430 0.000 1.231 113 P CA -0.426 62.301 63.100 -0.622 0.000 0.790 113 P CB 0.521 31.999 31.700 -0.370 0.000 0.951 114 N N 0.824 119.322 118.700 -0.336 0.000 2.514 114 N HA 0.148 4.898 4.740 0.016 0.000 0.277 114 N C 1.097 176.503 175.510 -0.175 0.000 1.126 114 N CA 0.118 53.023 53.050 -0.241 0.000 0.978 114 N CB 0.876 39.239 38.487 -0.208 0.000 1.106 114 N HN 0.496 nan 8.380 nan 0.000 0.461 115 G N 2.441 111.148 108.800 -0.155 0.000 2.939 115 G HA2 -0.020 3.950 3.960 0.016 0.000 0.216 115 G HA3 -0.020 3.950 3.960 0.016 0.000 0.216 115 G C 1.286 176.142 174.900 -0.074 0.000 1.125 115 G CA 0.010 45.047 45.100 -0.105 0.000 0.766 115 G HN 0.551 nan 8.290 nan 0.000 0.541 116 K N -0.216 120.131 120.400 -0.088 0.000 2.160 116 K HA -0.123 4.207 4.320 0.016 0.000 0.206 116 K C 2.314 178.886 176.600 -0.045 0.000 1.047 116 K CA 1.422 57.671 56.287 -0.064 0.000 0.930 116 K CB -0.179 32.266 32.500 -0.091 0.000 0.720 116 K HN 0.269 nan 8.250 nan 0.000 0.450 117 M N 0.829 120.396 119.600 -0.055 0.000 2.110 117 M HA -0.209 4.281 4.480 0.016 0.000 0.257 117 M C 0.634 176.913 176.300 -0.035 0.000 1.071 117 M CA 1.844 57.117 55.300 -0.046 0.000 1.096 117 M CB 0.006 32.572 32.600 -0.057 0.000 1.300 117 M HN 0.140 nan 8.290 nan 0.000 0.411 118 S N -2.843 112.837 115.700 -0.033 0.000 2.655 118 S HA 0.347 4.827 4.470 0.016 0.000 0.266 118 S C 0.305 174.896 174.600 -0.015 0.000 1.149 118 S CA -0.310 57.876 58.200 -0.023 0.000 0.818 118 S CB 0.701 63.883 63.200 -0.029 0.000 1.130 118 S HN 0.223 nan 8.310 nan 0.000 0.476 119 E N 0.695 120.891 120.200 -0.007 0.000 2.153 119 E HA -0.064 4.296 4.350 0.016 0.000 0.194 119 E C 1.585 178.189 176.600 0.008 0.000 0.988 119 E CA 1.934 58.335 56.400 0.002 0.000 0.811 119 E CB -0.211 29.491 29.700 0.005 0.000 0.746 119 E HN 0.619 nan 8.360 nan 0.000 0.466 120 E N -0.272 119.929 120.200 0.002 0.000 2.031 120 E HA -0.183 4.177 4.350 0.016 0.000 0.193 120 E C 2.050 178.670 176.600 0.035 0.000 0.994 120 E CA 0.908 57.314 56.400 0.011 0.000 0.800 120 E CB -0.002 29.688 29.700 -0.017 0.000 0.752 120 E HN 0.108 nan 8.360 nan 0.000 0.447 121 R N 0.633 121.134 120.500 0.003 0.000 2.152 121 R HA -0.058 4.292 4.340 0.016 0.000 0.232 121 R C 2.313 178.639 176.300 0.043 0.000 1.117 121 R CA 0.382 56.494 56.100 0.020 0.000 0.981 121 R CB -0.789 29.485 30.300 -0.044 0.000 0.870 121 R HN 0.303 nan 8.270 nan 0.000 0.451 122 L N 0.796 122.023 121.223 0.007 0.000 2.027 122 L HA -0.159 4.190 4.340 0.016 0.000 0.206 122 L C 2.465 179.327 176.870 -0.013 0.000 1.074 122 L CA 1.497 56.324 54.840 -0.023 0.000 0.745 122 L CB -0.288 41.762 42.059 -0.015 0.000 0.898 122 L HN 0.142 nan 8.230 nan 0.000 0.433 123 K N -0.871 119.549 120.400 0.033 0.000 2.032 123 K HA -0.301 4.029 4.320 0.016 0.000 0.209 123 K C 2.205 178.854 176.600 0.082 0.000 1.048 123 K CA 1.999 58.316 56.287 0.050 0.000 0.927 123 K CB -0.443 32.098 32.500 0.069 0.000 0.712 123 K HN 0.228 nan 8.250 nan 0.000 0.441 124 Y N 1.764 122.070 120.300 0.011 0.000 2.128 124 Y HA -0.288 4.270 4.550 0.013 0.000 0.284 124 Y C 2.319 178.218 175.900 -0.002 0.000 1.154 124 Y CA 2.337 60.487 58.100 0.083 0.000 1.149 124 Y CB -0.175 38.324 38.460 0.065 0.000 0.976 124 Y HN 0.038 nan 8.280 nan 0.000 0.505 125 K N -0.486 119.843 120.400 -0.119 0.000 2.063 125 K HA -0.190 4.140 4.320 0.016 0.000 0.208 125 K C 1.830 178.042 176.600 -0.647 0.000 1.048 125 K CA 1.687 57.710 56.287 -0.440 0.000 0.928 125 K CB -0.296 31.945 32.500 -0.432 0.000 0.713 125 K HN 0.302 nan 8.250 nan 0.000 0.442 126 L N 1.763 122.739 121.223 -0.412 0.000 2.093 126 L HA -0.077 4.273 4.340 0.016 0.000 0.208 126 L C 2.043 178.770 176.870 -0.239 0.000 1.085 126 L CA 1.662 56.308 54.840 -0.324 0.000 0.755 126 L CB -0.644 41.342 42.059 -0.122 0.000 0.904 126 L HN 0.243 nan 8.230 nan 0.000 0.435 127 E N -1.544 118.545 120.200 -0.185 0.000 2.072 127 E HA -0.224 4.136 4.350 0.016 0.000 0.190 127 E C 2.127 178.435 176.600 -0.486 0.000 0.982 127 E CA 0.812 57.131 56.400 -0.135 0.000 0.803 127 E CB -0.210 29.564 29.700 0.124 0.000 0.755 127 E HN 0.345 nan 8.360 nan 0.000 0.453 128 F N 0.750 120.113 119.950 -0.977 0.000 2.120 128 F HA -0.303 4.234 4.527 0.016 0.000 0.300 128 F C 1.914 177.360 175.800 -0.590 0.000 1.095 128 F CA 1.588 58.839 58.000 -1.248 0.000 1.249 128 F CB -0.154 38.230 39.000 -1.027 0.000 0.995 128 F HN 0.091 nan 8.300 nan 0.000 0.480 129 Y N 0.019 120.065 120.300 -0.424 0.000 2.224 129 Y HA -0.300 4.260 4.550 0.017 0.000 0.289 129 Y C 2.328 178.011 175.900 -0.361 0.000 1.146 129 Y CA 0.634 58.288 58.100 -0.745 0.000 1.182 129 Y CB -0.258 37.243 38.460 -1.599 0.000 0.983 129 Y HN 0.098 nan 8.280 nan 0.000 0.524 130 D N -0.027 120.304 120.400 -0.113 0.000 2.091 130 D HA -0.136 4.514 4.640 0.016 0.000 0.199 130 D C 2.258 178.460 176.300 -0.163 0.000 0.980 130 D CA 1.222 55.217 54.000 -0.009 0.000 0.831 130 D CB -0.564 40.235 40.800 -0.002 0.000 0.987 130 D HN 0.293 nan 8.370 nan 0.000 0.460 131 A N 0.878 123.496 122.820 -0.337 0.000 1.917 131 A HA -0.213 4.117 4.320 0.016 0.000 0.219 131 A C 2.137 179.203 177.584 -0.863 0.000 1.182 131 A CA 1.398 53.147 52.037 -0.480 0.000 0.633 131 A CB -1.131 17.598 19.000 -0.452 0.000 0.819 131 A HN 0.276 nan 8.150 nan 0.000 0.448 132 F N 0.321 119.604 119.950 -1.112 0.000 2.095 132 F HA -0.179 4.358 4.527 0.016 0.000 0.298 132 F C 1.918 177.411 175.800 -0.511 0.000 1.104 132 F CA 1.803 59.191 58.000 -1.020 0.000 1.232 132 F CB -0.378 38.379 39.000 -0.405 0.000 0.987 132 F HN 0.186 nan 8.300 nan 0.000 0.475 133 L N 0.148 121.066 121.223 -0.509 0.000 2.012 133 L HA -0.251 4.098 4.340 0.016 0.000 0.210 133 L C 2.508 179.134 176.870 -0.407 0.000 1.073 133 L CA 2.214 56.770 54.840 -0.473 0.000 0.748 133 L CB -0.635 41.397 42.059 -0.046 0.000 0.891 133 L HN 0.281 nan 8.230 nan 0.000 0.431 134 E N -0.177 119.842 120.200 -0.301 0.000 2.049 134 E HA -0.310 4.050 4.350 0.016 0.000 0.198 134 E C 1.918 178.381 176.600 -0.229 0.000 1.007 134 E CA 1.951 58.223 56.400 -0.213 0.000 0.809 134 E CB -0.064 29.535 29.700 -0.167 0.000 0.749 134 E HN 0.448 nan 8.360 nan 0.000 0.450 135 D N -0.394 119.800 120.400 -0.343 0.000 2.084 135 D HA -0.157 4.493 4.640 0.016 0.000 0.194 135 D C 2.102 178.334 176.300 -0.112 0.000 0.990 135 D CA 1.320 55.206 54.000 -0.190 0.000 0.826 135 D CB -0.133 40.557 40.800 -0.183 0.000 0.971 135 D HN 0.183 nan 8.370 nan 0.000 0.453 136 V N 1.349 121.045 119.914 -0.362 0.000 2.343 136 V HA -0.218 3.912 4.120 0.016 0.000 0.247 136 V C 2.084 178.133 176.094 -0.076 0.000 1.051 136 V CA 1.803 63.904 62.300 -0.331 0.000 1.036 136 V CB -0.513 30.752 31.823 -0.931 0.000 0.654 136 V HN 0.196 nan 8.190 nan 0.000 0.451 137 N N 0.109 118.749 118.700 -0.100 0.000 2.120 137 N HA -0.169 4.581 4.740 0.016 0.000 0.188 137 N C 1.984 177.510 175.510 0.028 0.000 1.024 137 N CA 1.641 54.709 53.050 0.031 0.000 0.852 137 N CB -0.584 37.905 38.487 0.003 0.000 1.003 137 N HN 0.456 nan 8.380 nan 0.000 0.424 138 R N 1.215 121.715 120.500 -0.000 0.000 2.096 138 R HA -0.134 4.215 4.340 0.016 0.000 0.240 138 R C 1.414 177.741 176.300 0.045 0.000 1.139 138 R CA 1.299 57.409 56.100 0.017 0.000 0.952 138 R CB 0.052 30.358 30.300 0.010 0.000 0.854 138 R HN 0.202 nan 8.270 nan 0.000 0.436 139 E N 0.465 120.712 120.200 0.078 0.000 2.051 139 E HA -0.207 4.153 4.350 0.016 0.000 0.192 139 E C 2.019 178.682 176.600 0.105 0.000 0.991 139 E CA 1.667 58.135 56.400 0.113 0.000 0.799 139 E CB -0.201 29.621 29.700 0.202 0.000 0.748 139 E HN 0.441 nan 8.360 nan 0.000 0.449 140 R N 1.180 121.750 120.500 0.116 0.000 2.153 140 R HA -0.013 4.337 4.340 0.016 0.000 0.218 140 R C 1.376 177.702 176.300 0.044 0.000 1.072 140 R CA 1.288 57.443 56.100 0.091 0.000 0.990 140 R CB -0.411 29.956 30.300 0.112 0.000 0.889 140 R HN -0.059 nan 8.270 nan 0.000 0.452 141 D N 0.689 121.112 120.400 0.038 0.000 2.219 141 D HA -0.138 4.512 4.640 0.016 0.000 0.205 141 D C 1.597 177.908 176.300 0.018 0.000 0.970 141 D CA 1.731 55.741 54.000 0.018 0.000 0.851 141 D CB -0.160 40.648 40.800 0.013 0.000 0.943 141 D HN 0.466 nan 8.370 nan 0.000 0.488 142 S N -0.940 114.776 115.700 0.028 0.000 2.515 142 S HA 0.154 4.634 4.470 0.016 0.000 0.231 142 S C 1.666 176.279 174.600 0.022 0.000 0.987 142 S CA 1.136 59.351 58.200 0.024 0.000 0.936 142 S CB 0.262 63.479 63.200 0.029 0.000 0.766 142 S HN 0.323 nan 8.310 nan 0.000 0.528 143 G N 0.398 109.212 108.800 0.024 0.000 2.227 143 G HA2 -0.120 3.849 3.960 0.016 0.000 0.168 143 G HA3 -0.120 3.849 3.960 0.016 0.000 0.168 143 G C -0.113 174.799 174.900 0.020 0.000 1.006 143 G CA -0.580 44.531 45.100 0.018 0.000 0.684 143 G HN 0.408 nan 8.290 nan 0.000 0.489 144 R N 1.058 121.581 120.500 0.039 0.000 2.390 144 R HA 0.400 4.749 4.340 0.016 0.000 0.291 144 R C -0.151 176.169 176.300 0.035 0.000 1.070 144 R CA -0.829 55.300 56.100 0.048 0.000 1.014 144 R CB 0.186 30.543 30.300 0.095 0.000 1.007 144 R HN 0.200 nan 8.270 nan 0.000 0.466 145 N N 1.407 120.078 118.700 -0.048 0.000 2.470 145 N HA 0.143 4.893 4.740 0.016 0.000 0.268 145 N C -0.396 175.127 175.510 0.021 0.000 1.136 145 N CA -0.196 52.737 53.050 -0.195 0.000 0.961 145 N CB 1.166 39.212 38.487 -0.735 0.000 1.067 145 N HN 0.339 nan 8.380 nan 0.000 0.468 146 V N 0.471 120.506 119.914 0.203 0.000 2.680 146 V HA 0.671 4.801 4.120 0.016 0.000 0.309 146 V C -0.158 176.271 176.094 0.558 0.000 1.052 146 V CA -0.899 61.669 62.300 0.446 0.000 0.908 146 V CB 1.663 33.776 31.823 0.483 0.000 1.001 146 V HN 0.386 nan 8.190 nan 0.000 0.431 147 I N 4.466 125.410 120.570 0.622 0.000 2.433 147 I HA 0.565 4.744 4.170 0.016 0.000 0.292 147 I C -1.136 175.399 176.117 0.697 0.000 1.001 147 I CA -0.554 61.116 61.300 0.617 0.000 1.119 147 I CB 1.972 40.249 38.000 0.461 0.000 1.289 147 I HN 0.508 nan 8.210 nan 0.000 0.438 148 I N 6.300 127.296 120.570 0.710 0.000 2.389 148 I HA 0.357 4.536 4.170 0.016 0.000 0.288 148 I C -0.006 176.475 176.117 0.605 0.000 0.999 148 I CA -0.217 61.503 61.300 0.701 0.000 1.129 148 I CB 1.533 39.998 38.000 0.776 0.000 1.288 148 I HN 0.678 nan 8.210 nan 0.000 0.444 149 C N 3.223 122.733 119.300 0.350 0.000 2.848 149 C HA 1.080 5.549 4.460 0.016 0.000 0.317 149 C C 0.323 175.403 174.990 0.151 0.000 1.260 149 C CA -0.194 58.816 59.018 -0.014 0.000 1.656 149 C CB 0.966 28.207 27.740 -0.831 0.000 2.174 149 C HN 1.256 nan 8.230 nan 0.000 0.479 150 G N 0.872 109.781 108.800 0.182 0.000 2.346 150 G HA2 0.294 4.263 3.960 0.016 0.000 0.294 150 G HA3 0.294 4.263 3.960 0.016 0.000 0.294 150 G C -1.965 173.158 174.900 0.372 0.000 1.294 150 G CA -0.121 45.083 45.100 0.174 0.000 0.962 150 G HN 0.986 nan 8.290 nan 0.000 0.508 151 D N 0.052 120.612 120.400 0.267 0.000 2.411 151 D HA 0.504 5.153 4.640 0.016 0.000 0.225 151 D C 0.779 177.326 176.300 0.412 0.000 1.156 151 D CA -0.640 53.562 54.000 0.337 0.000 0.874 151 D CB 0.244 41.147 40.800 0.171 0.000 1.034 151 D HN 0.167 nan 8.370 nan 0.000 0.502 152 F N 2.313 122.464 119.950 0.334 0.000 2.558 152 F HA 0.026 4.562 4.527 0.014 0.000 0.298 152 F C 1.511 177.352 175.800 0.068 0.000 1.119 152 F CA -0.007 58.026 58.000 0.054 0.000 1.451 152 F CB -0.208 38.701 39.000 -0.151 0.000 1.091 152 F HN 0.380 nan 8.300 nan 0.000 0.563 153 N N 0.464 119.326 118.700 0.270 0.000 2.714 153 N HA -0.181 4.568 4.740 0.016 0.000 0.250 153 N C -0.725 174.869 175.510 0.140 0.000 1.117 153 N CA 1.305 54.401 53.050 0.076 0.000 0.719 153 N CB -1.593 36.841 38.487 -0.088 0.000 1.081 153 N HN 0.174 nan 8.380 nan 0.000 0.557 154 T N -0.545 114.205 114.554 0.327 0.000 3.032 154 T HA 0.613 4.973 4.350 0.016 0.000 0.312 154 T C -0.389 174.643 174.700 0.552 0.000 1.078 154 T CA -0.250 62.091 62.100 0.402 0.000 1.028 154 T CB 1.953 71.035 68.868 0.356 0.000 1.091 154 T HN 0.278 nan 8.240 nan 0.000 0.457 155 A N 2.000 125.203 122.820 0.638 0.000 2.302 155 A HA 0.375 4.705 4.320 0.016 0.000 0.295 155 A C 1.012 179.008 177.584 0.687 0.000 1.235 155 A CA -0.262 52.140 52.037 0.607 0.000 0.876 155 A CB -0.250 18.978 19.000 0.379 0.000 1.133 155 A HN 1.148 nan 8.150 nan 0.000 0.533 156 H N 2.498 121.874 119.070 0.510 0.000 2.251 156 H HA -0.078 4.487 4.556 0.015 0.000 0.294 156 H C 0.827 176.399 175.328 0.406 0.000 1.078 156 H CA 1.748 58.026 56.048 0.384 0.000 1.246 156 H CB 0.179 30.142 29.762 0.335 0.000 1.358 156 H HN 0.707 nan 8.280 nan 0.000 0.488 157 R N -0.664 120.071 120.500 0.392 0.000 2.939 157 R HA 0.145 4.495 4.340 0.016 0.000 0.254 157 R C 1.258 177.755 176.300 0.329 0.000 1.123 157 R CA -0.516 55.738 56.100 0.258 0.000 1.020 157 R CB 1.079 31.359 30.300 -0.033 0.000 1.206 157 R HN 0.293 nan 8.270 nan 0.000 0.491 158 E N 0.566 120.933 120.200 0.278 0.000 2.153 158 E HA -0.196 4.164 4.350 0.016 0.000 0.194 158 E C 1.614 178.201 176.600 -0.021 0.000 0.988 158 E CA 1.082 57.550 56.400 0.113 0.000 0.811 158 E CB -0.010 29.771 29.700 0.135 0.000 0.746 158 E HN 0.449 nan 8.360 nan 0.000 0.466 159 I N 1.381 121.975 120.570 0.039 0.000 2.916 159 I HA -0.189 3.991 4.170 0.016 0.000 0.267 159 I C 0.740 176.918 176.117 0.103 0.000 1.263 159 I CA 0.958 62.289 61.300 0.051 0.000 1.471 159 I CB 0.152 38.179 38.000 0.045 0.000 1.089 159 I HN -0.022 nan 8.210 nan 0.000 0.468 160 D N 1.088 121.540 120.400 0.086 0.000 2.340 160 D HA 0.206 4.856 4.640 0.016 0.000 0.217 160 D C 0.271 176.612 176.300 0.068 0.000 1.081 160 D CA 0.300 54.393 54.000 0.154 0.000 0.842 160 D CB 0.393 41.318 40.800 0.208 0.000 0.934 160 D HN 0.357 nan 8.370 nan 0.000 0.511 161 L N -4.745 116.383 121.223 -0.159 0.000 2.600 161 L HA 0.757 5.106 4.340 0.016 0.000 0.257 161 L C 0.295 176.813 176.870 -0.587 0.000 1.048 161 L CA -1.017 53.400 54.840 -0.705 0.000 0.869 161 L CB 1.561 42.873 42.059 -1.245 0.000 1.482 161 L HN -0.344 nan 8.230 nan 0.000 0.408 162 A N -0.104 122.220 122.820 -0.827 0.000 1.984 162 A HA 0.309 4.638 4.320 0.016 0.000 0.214 162 A C 0.925 178.314 177.584 -0.325 0.000 1.173 162 A CA 0.397 52.193 52.037 -0.401 0.000 0.673 162 A CB -0.033 18.758 19.000 -0.349 0.000 0.830 162 A HN 0.581 nan 8.150 nan 0.000 0.453 163 R N -0.301 119.913 120.500 -0.476 0.000 2.587 163 R HA 0.256 4.605 4.340 0.016 0.000 0.283 163 R C -2.592 173.464 176.300 -0.405 0.000 1.472 163 R CA -1.657 54.247 56.100 -0.327 0.000 1.578 163 R CB 0.520 30.696 30.300 -0.207 0.000 1.130 163 R HN 0.240 nan 8.270 nan 0.000 0.602 164 P HA -0.136 nan 4.420 nan 0.000 0.213 164 P C 1.399 178.719 177.300 0.035 0.000 1.170 164 P CA 0.882 63.796 63.100 -0.310 0.000 0.889 164 P CB 0.355 31.972 31.700 -0.138 0.000 0.782 165 K N 0.306 120.725 120.400 0.030 0.000 2.032 165 K HA -0.270 4.059 4.320 0.016 0.000 0.218 165 K C 1.940 178.579 176.600 0.065 0.000 1.054 165 K CA 2.190 58.513 56.287 0.060 0.000 0.941 165 K CB -0.447 32.071 32.500 0.031 0.000 0.720 165 K HN -0.054 nan 8.250 nan 0.000 0.449 166 E N 0.299 120.518 120.200 0.031 0.000 2.118 166 E HA -0.155 4.205 4.350 0.016 0.000 0.195 166 E C 0.995 177.655 176.600 0.100 0.000 0.992 166 E CA 1.660 58.092 56.400 0.053 0.000 0.804 166 E CB -0.077 29.645 29.700 0.036 0.000 0.741 166 E HN 0.444 nan 8.360 nan 0.000 0.458 167 N N -0.763 118.004 118.700 0.112 0.000 2.251 167 N HA 0.033 4.783 4.740 0.016 0.000 0.217 167 N C 0.587 176.292 175.510 0.324 0.000 1.124 167 N CA 0.255 53.439 53.050 0.224 0.000 0.843 167 N CB 0.642 39.263 38.487 0.222 0.000 1.024 167 N HN 0.036 nan 8.380 nan 0.000 0.501 168 S N -0.216 115.643 115.700 0.265 0.000 2.419 168 S HA -0.129 4.350 4.470 0.016 0.000 0.233 168 S C 1.415 176.100 174.600 0.141 0.000 1.016 168 S CA 0.959 59.290 58.200 0.220 0.000 0.974 168 S CB -0.176 63.110 63.200 0.143 0.000 0.786 168 S HN 0.349 nan 8.310 nan 0.000 0.492 169 N N 0.122 118.906 118.700 0.140 0.000 2.214 169 N HA 0.255 5.005 4.740 0.016 0.000 0.214 169 N C -0.997 174.588 175.510 0.124 0.000 1.132 169 N CA -0.082 53.033 53.050 0.108 0.000 0.856 169 N CB 0.718 39.253 38.487 0.079 0.000 1.020 169 N HN 0.125 nan 8.380 nan 0.000 0.509 170 V N 0.690 120.714 119.914 0.183 0.000 2.439 170 V HA 0.231 4.361 4.120 0.016 0.000 0.282 170 V C 0.399 176.615 176.094 0.204 0.000 1.039 170 V CA -0.896 61.517 62.300 0.189 0.000 0.913 170 V CB 1.459 33.433 31.823 0.251 0.000 0.983 170 V HN 0.100 nan 8.190 nan 0.000 0.460 171 S N 3.635 119.404 115.700 0.114 0.000 2.509 171 S HA 0.420 4.899 4.470 0.016 0.000 0.287 171 S C 1.127 175.778 174.600 0.085 0.000 1.248 171 S CA 0.868 59.115 58.200 0.080 0.000 1.089 171 S CB -0.308 62.895 63.200 0.004 0.000 0.900 171 S HN 1.531 nan 8.310 nan 0.000 0.496 172 G N 3.888 112.800 108.800 0.187 0.000 2.797 172 G HA2 -0.141 3.829 3.960 0.016 0.000 0.195 172 G HA3 -0.141 3.829 3.960 0.016 0.000 0.195 172 G C 0.097 175.386 174.900 0.649 0.000 1.026 172 G CA 0.052 45.338 45.100 0.309 0.000 0.759 172 G HN 0.805 nan 8.290 nan 0.000 0.475 173 F N 2.115 122.275 119.950 0.350 0.000 2.802 173 F HA 0.582 5.117 4.527 0.013 0.000 0.346 173 F C 0.325 176.229 175.800 0.173 0.000 1.229 173 F CA -0.895 57.262 58.000 0.262 0.000 1.142 173 F CB 0.169 39.289 39.000 0.201 0.000 1.146 173 F HN 0.033 nan 8.300 nan 0.000 0.510 174 L N 2.384 123.666 121.223 0.098 0.000 2.417 174 L HA 0.236 4.586 4.340 0.016 0.000 0.268 174 L C -1.019 175.811 176.870 -0.067 0.000 1.158 174 L CA -1.469 53.379 54.840 0.013 0.000 0.819 174 L CB 0.324 42.418 42.059 0.057 0.000 1.112 174 L HN -0.070 nan 8.230 nan 0.000 0.458 175 P HA -0.195 nan 4.420 nan 0.000 0.216 175 P C 1.596 178.899 177.300 0.005 0.000 1.154 175 P CA 1.064 64.126 63.100 -0.063 0.000 0.865 175 P CB 0.048 31.727 31.700 -0.035 0.000 0.789 176 V N -0.327 119.610 119.914 0.038 0.000 2.343 176 V HA -0.243 3.886 4.120 0.016 0.000 0.247 176 V C 2.220 178.400 176.094 0.144 0.000 1.051 176 V CA 1.882 64.232 62.300 0.083 0.000 1.036 176 V CB -1.501 30.368 31.823 0.076 0.000 0.654 176 V HN 0.149 nan 8.190 nan 0.000 0.451 177 E N 0.401 120.687 120.200 0.143 0.000 2.046 177 E HA -0.154 4.206 4.350 0.016 0.000 0.190 177 E C 2.488 179.239 176.600 0.250 0.000 0.982 177 E CA 1.132 57.674 56.400 0.235 0.000 0.800 177 E CB -0.195 29.629 29.700 0.205 0.000 0.756 177 E HN 0.560 nan 8.360 nan 0.000 0.449 178 R N 0.627 121.223 120.500 0.160 0.000 2.120 178 R HA -0.067 4.283 4.340 0.016 0.000 0.234 178 R C 2.302 178.687 176.300 0.142 0.000 1.123 178 R CA 1.085 57.285 56.100 0.167 0.000 0.975 178 R CB -0.293 30.046 30.300 0.064 0.000 0.866 178 R HN 0.096 nan 8.270 nan 0.000 0.446 179 A N 0.486 123.373 122.820 0.113 0.000 1.969 179 A HA -0.181 4.148 4.320 0.016 0.000 0.218 179 A C 1.872 179.500 177.584 0.072 0.000 1.169 179 A CA 0.957 53.044 52.037 0.083 0.000 0.635 179 A CB -0.717 18.326 19.000 0.072 0.000 0.810 179 A HN 0.602 nan 8.150 nan 0.000 0.445 180 W N 0.769 122.045 121.300 -0.040 0.000 2.355 180 W HA -0.175 4.495 4.660 0.017 0.000 0.309 180 W C 1.724 178.130 176.519 -0.188 0.000 1.206 180 W CA 1.992 59.274 57.345 -0.106 0.000 1.284 180 W CB -0.234 29.157 29.460 -0.116 0.000 1.145 180 W HN 0.288 nan 8.180 nan 0.000 0.502 181 I N 0.733 121.218 120.570 -0.142 0.000 2.208 181 I HA -0.351 3.829 4.170 0.016 0.000 0.245 181 I C 2.129 177.969 176.117 -0.462 0.000 1.097 181 I CA 1.782 62.814 61.300 -0.446 0.000 1.363 181 I CB -0.733 36.969 38.000 -0.497 0.000 1.051 181 I HN -0.021 nan 8.210 nan 0.000 0.413 182 D N 0.952 121.210 120.400 -0.236 0.000 2.104 182 D HA -0.237 4.413 4.640 0.016 0.000 0.194 182 D C 2.101 178.296 176.300 -0.175 0.000 0.994 182 D CA 1.405 55.358 54.000 -0.079 0.000 0.830 182 D CB -0.218 40.606 40.800 0.040 0.000 0.959 182 D HN 0.316 nan 8.370 nan 0.000 0.452 183 K N -0.332 119.916 120.400 -0.254 0.000 2.057 183 K HA -0.153 4.176 4.320 0.016 0.000 0.206 183 K C 2.168 178.560 176.600 -0.347 0.000 1.050 183 K CA 0.517 56.642 56.287 -0.271 0.000 0.935 183 K CB -0.241 32.097 32.500 -0.269 0.000 0.715 183 K HN -0.040 nan 8.250 nan 0.000 0.439 184 F N 2.354 121.780 119.950 -0.873 0.000 2.043 184 F HA -0.238 4.299 4.527 0.016 0.000 0.297 184 F C 1.793 177.357 175.800 -0.394 0.000 1.121 184 F CA 1.558 59.010 58.000 -0.914 0.000 1.199 184 F CB -0.695 37.377 39.000 -1.547 0.000 0.968 184 F HN -0.014 nan 8.300 nan 0.000 0.478 185 I N 0.060 120.351 120.570 -0.466 0.000 2.335 185 I HA -0.266 3.914 4.170 0.016 0.000 0.251 185 I C 2.263 178.289 176.117 -0.151 0.000 1.129 185 I CA 1.715 62.840 61.300 -0.292 0.000 1.402 185 I CB -0.550 37.372 38.000 -0.130 0.000 1.069 185 I HN 0.182 nan 8.210 nan 0.000 0.424 186 E N 1.338 121.458 120.200 -0.133 0.000 2.204 186 E HA -0.150 4.209 4.350 0.016 0.000 0.194 186 E C 1.628 178.186 176.600 -0.070 0.000 0.989 186 E CA 1.049 57.397 56.400 -0.087 0.000 0.824 186 E CB -0.186 29.467 29.700 -0.077 0.000 0.756 186 E HN 0.395 nan 8.360 nan 0.000 0.477 187 N N -0.409 118.269 118.700 -0.037 0.000 2.571 187 N HA -0.017 4.732 4.740 0.016 0.000 0.189 187 N C 0.220 175.682 175.510 -0.080 0.000 1.154 187 N CA 0.886 53.956 53.050 0.033 0.000 0.907 187 N CB 0.459 39.045 38.487 0.165 0.000 0.977 187 N HN 0.286 nan 8.380 nan 0.000 0.449 188 G N 0.376 109.061 108.800 -0.192 0.000 2.186 188 G HA2 -0.185 3.785 3.960 0.016 0.000 0.130 188 G HA3 -0.185 3.785 3.960 0.016 0.000 0.130 188 G C -0.946 173.562 174.900 -0.654 0.000 1.031 188 G CA -0.616 44.245 45.100 -0.399 0.000 0.697 188 G HN 0.266 nan 8.290 nan 0.000 0.494 189 Y N -1.101 119.055 120.300 -0.239 0.000 2.462 189 Y HA 0.644 5.205 4.550 0.017 0.000 0.346 189 Y C 0.203 176.025 175.900 -0.130 0.000 0.976 189 Y CA -1.254 56.688 58.100 -0.263 0.000 1.044 189 Y CB 2.506 40.508 38.460 -0.764 0.000 1.230 189 Y HN 0.123 nan 8.280 nan 0.000 0.455 190 V N 2.137 122.160 119.914 0.181 0.000 2.409 190 V HA 0.184 4.313 4.120 0.016 0.000 0.291 190 V C -0.620 175.528 176.094 0.090 0.000 1.020 190 V CA -0.970 61.400 62.300 0.116 0.000 0.848 190 V CB 1.617 33.459 31.823 0.031 0.000 0.990 190 V HN 0.724 nan 8.190 nan 0.000 0.430 191 D N 3.796 124.134 120.400 -0.103 0.000 2.349 191 D HA 0.020 4.670 4.640 0.016 0.000 0.266 191 D C 1.565 177.786 176.300 -0.132 0.000 1.293 191 D CA 0.613 54.313 54.000 -0.500 0.000 0.926 191 D CB 1.496 42.118 40.800 -0.296 0.000 1.090 191 D HN 0.765 nan 8.370 nan 0.000 0.502 192 T N 1.745 116.274 114.554 -0.041 0.000 2.788 192 T HA -0.218 4.142 4.350 0.016 0.000 0.268 192 T C 1.879 176.710 174.700 0.219 0.000 1.044 192 T CA 0.551 62.718 62.100 0.112 0.000 1.139 192 T CB -0.599 68.390 68.868 0.201 0.000 0.867 192 T HN 0.387 nan 8.240 nan 0.000 0.454 193 F N 2.777 122.783 119.950 0.094 0.000 2.126 193 F HA 0.021 4.558 4.527 0.016 0.000 0.299 193 F C 2.315 178.176 175.800 0.101 0.000 1.096 193 F CA 1.041 59.125 58.000 0.140 0.000 1.255 193 F CB -0.200 38.833 39.000 0.055 0.000 0.997 193 F HN -0.046 nan 8.300 nan 0.000 0.479 194 R N 0.026 120.517 120.500 -0.015 0.000 2.316 194 R HA -0.028 4.322 4.340 0.016 0.000 0.202 194 R C 2.022 178.195 176.300 -0.212 0.000 1.029 194 R CA 0.678 56.696 56.100 -0.136 0.000 1.018 194 R CB -0.835 29.463 30.300 -0.004 0.000 0.888 194 R HN 0.443 nan 8.270 nan 0.000 0.471 195 M N -1.006 118.428 119.600 -0.276 0.000 2.229 195 M HA -0.074 4.415 4.480 0.016 0.000 0.264 195 M C 0.777 176.625 176.300 -0.754 0.000 1.063 195 M CA 1.737 56.692 55.300 -0.575 0.000 1.114 195 M CB -0.010 32.074 32.600 -0.861 0.000 1.387 195 M HN -0.008 nan 8.290 nan 0.000 0.420 196 F N -1.589 118.251 119.950 -0.184 0.000 2.727 196 F HA 0.266 4.803 4.527 0.016 0.000 0.302 196 F C 0.653 176.287 175.800 -0.277 0.000 1.107 196 F CA -0.292 57.596 58.000 -0.186 0.000 1.277 196 F CB 0.369 39.293 39.000 -0.126 0.000 1.079 196 F HN 0.008 nan 8.300 nan 0.000 0.594 197 N N -0.131 118.368 118.700 -0.336 0.000 2.454 197 N HA 0.140 4.889 4.740 0.016 0.000 0.291 197 N C -0.206 175.076 175.510 -0.380 0.000 1.079 197 N CA 0.212 52.991 53.050 -0.451 0.000 0.893 197 N CB 1.755 39.718 38.487 -0.874 0.000 1.512 197 N HN -0.034 nan 8.380 nan 0.000 0.497 198 S N 0.723 116.309 115.700 -0.191 0.000 2.629 198 S HA 0.240 4.720 4.470 0.016 0.000 0.236 198 S C 0.063 174.628 174.600 -0.058 0.000 1.010 198 S CA -0.478 57.655 58.200 -0.111 0.000 0.981 198 S CB 0.407 63.555 63.200 -0.087 0.000 0.919 198 S HN 0.383 nan 8.310 nan 0.000 0.514 199 D N 3.995 124.363 120.400 -0.053 0.000 2.361 199 D HA 0.396 5.046 4.640 0.016 0.000 0.239 199 D C -2.184 174.113 176.300 -0.006 0.000 1.200 199 D CA -0.941 53.047 54.000 -0.021 0.000 0.915 199 D CB 0.642 41.436 40.800 -0.010 0.000 1.170 199 D HN 0.212 nan 8.370 nan 0.000 0.444 200 P HA 0.285 nan 4.420 nan 0.000 0.310 200 P C 0.377 177.588 177.300 -0.147 0.000 1.309 200 P CA -0.390 62.681 63.100 -0.048 0.000 0.769 200 P CB 0.473 32.163 31.700 -0.016 0.000 1.327 201 G N -1.645 106.973 108.800 -0.303 0.000 2.187 201 G HA2 -0.206 3.763 3.960 0.016 0.000 0.261 201 G HA3 -0.206 3.763 3.960 0.016 0.000 0.261 201 G C -0.124 174.264 174.900 -0.853 0.000 1.000 201 G CA -0.039 44.714 45.100 -0.578 0.000 0.718 201 G HN 0.535 nan 8.290 nan 0.000 0.519 202 Q N -0.143 119.182 119.800 -0.792 0.000 2.430 202 Q HA 0.564 4.914 4.340 0.016 0.000 0.245 202 Q C -0.412 175.292 176.000 -0.494 0.000 1.021 202 Q CA -0.072 55.477 55.803 -0.423 0.000 0.867 202 Q CB 0.641 29.395 28.738 0.028 0.000 1.210 202 Q HN 0.635 nan 8.270 nan 0.000 0.487 203 Y N -0.768 119.479 120.300 -0.088 0.000 2.602 203 Y HA 0.380 4.942 4.550 0.019 0.000 0.342 203 Y C 1.317 176.924 175.900 -0.488 0.000 1.029 203 Y CA -0.971 56.951 58.100 -0.297 0.000 1.080 203 Y CB 1.948 40.177 38.460 -0.385 0.000 1.284 203 Y HN 0.459 nan 8.280 nan 0.000 0.485 204 T N -4.223 110.060 114.554 -0.452 0.000 2.986 204 T HA 0.110 4.470 4.350 0.016 0.000 0.264 204 T C -0.748 173.592 174.700 -0.601 0.000 0.964 204 T CA -0.169 61.668 62.100 -0.437 0.000 0.895 204 T CB 0.199 68.978 68.868 -0.149 0.000 1.163 204 T HN 0.582 nan 8.240 nan 0.000 0.517 205 W N 0.989 121.660 121.300 -1.048 0.000 2.844 205 W HA 0.661 5.331 4.660 0.015 0.000 0.340 205 W C -2.309 173.617 176.519 -0.988 0.000 1.093 205 W CA -1.434 55.335 57.345 -0.960 0.000 1.212 205 W CB 1.347 30.263 29.460 -0.907 0.000 1.422 205 W HN 0.081 nan 8.180 nan 0.000 0.515 206 W N 4.202 124.764 121.300 -1.230 0.000 3.129 206 W HA 0.311 4.981 4.660 0.017 0.000 0.333 206 W C -0.161 175.272 176.519 -1.810 0.000 1.141 206 W CA -1.264 55.337 57.345 -1.239 0.000 1.224 206 W CB 1.737 30.880 29.460 -0.529 0.000 1.393 206 W HN 0.356 nan 8.180 nan 0.000 0.499 207 S N 1.560 116.450 115.700 -1.350 0.000 2.546 207 S HA -0.047 4.432 4.470 0.016 0.000 0.290 207 S C 0.947 175.428 174.600 -0.199 0.000 1.290 207 S CA 0.257 58.089 58.200 -0.613 0.000 1.069 207 S CB 0.236 63.307 63.200 -0.214 0.000 0.846 207 S HN 0.439 nan 8.310 nan 0.000 0.495 208 Y N 3.193 123.446 120.300 -0.079 0.000 2.315 208 Y HA -0.076 4.484 4.550 0.016 0.000 0.288 208 Y C 1.837 177.723 175.900 -0.023 0.000 1.154 208 Y CA 0.578 58.662 58.100 -0.025 0.000 1.229 208 Y CB 0.198 38.676 38.460 0.030 0.000 0.980 208 Y HN 0.509 nan 8.280 nan 0.000 0.540 209 R N 0.238 120.825 120.500 0.145 0.000 2.528 209 R HA 0.071 4.420 4.340 0.016 0.000 0.271 209 R C 0.820 177.148 176.300 0.047 0.000 1.056 209 R CA 0.680 56.831 56.100 0.085 0.000 1.117 209 R CB 0.718 31.069 30.300 0.083 0.000 1.085 209 R HN 0.282 nan 8.270 nan 0.000 0.530 210 T N -0.329 114.246 114.554 0.034 0.000 3.946 210 T HA -0.251 4.108 4.350 0.016 0.000 0.356 210 T C 0.141 174.848 174.700 0.012 0.000 0.758 210 T CA 1.111 63.224 62.100 0.022 0.000 1.911 210 T CB -1.504 67.381 68.868 0.029 0.000 1.835 210 T HN 1.008 nan 8.240 nan 0.000 0.807 211 R N -2.254 118.248 120.500 0.003 0.000 3.641 211 R HA -0.277 4.073 4.340 0.016 0.000 0.286 211 R C 1.792 178.076 176.300 -0.027 0.000 1.153 211 R CA 0.829 56.918 56.100 -0.017 0.000 0.775 211 R CB -2.294 27.995 30.300 -0.018 0.000 1.215 211 R HN 0.999 nan 8.270 nan 0.000 0.474 212 A N 0.738 123.548 122.820 -0.016 0.000 1.940 212 A HA -0.199 4.131 4.320 0.016 0.000 0.219 212 A C 2.081 179.646 177.584 -0.033 0.000 1.176 212 A CA 1.701 53.740 52.037 0.002 0.000 0.631 212 A CB -0.364 18.634 19.000 -0.003 0.000 0.814 212 A HN 0.476 nan 8.150 nan 0.000 0.446 213 R N -0.477 119.908 120.500 -0.192 0.000 2.073 213 R HA -0.120 4.229 4.340 0.016 0.000 0.229 213 R C 1.918 177.976 176.300 -0.404 0.000 1.120 213 R CA 1.605 57.342 56.100 -0.605 0.000 0.967 213 R CB -0.195 29.682 30.300 -0.706 0.000 0.862 213 R HN 0.493 nan 8.270 nan 0.000 0.436 214 E N 0.007 120.078 120.200 -0.215 0.000 2.153 214 E HA -0.129 4.230 4.350 0.016 0.000 0.194 214 E C 1.617 178.168 176.600 -0.080 0.000 0.988 214 E CA 1.158 57.475 56.400 -0.138 0.000 0.811 214 E CB 0.070 29.718 29.700 -0.087 0.000 0.746 214 E HN 0.242 nan 8.360 nan 0.000 0.466 215 R N 0.388 120.860 120.500 -0.048 0.000 2.310 215 R HA 0.097 4.447 4.340 0.016 0.000 0.202 215 R C 0.264 176.599 176.300 0.059 0.000 0.933 215 R CA 0.100 56.203 56.100 0.005 0.000 1.054 215 R CB -0.081 30.227 30.300 0.013 0.000 0.985 215 R HN 0.062 nan 8.270 nan 0.000 0.489 216 N N 0.526 119.269 118.700 0.072 0.000 2.696 216 N HA -0.161 4.588 4.740 0.016 0.000 0.249 216 N C -1.126 174.602 175.510 0.362 0.000 1.090 216 N CA 0.513 53.733 53.050 0.282 0.000 0.716 216 N CB -0.840 37.809 38.487 0.270 0.000 1.020 216 N HN -0.036 nan 8.380 nan 0.000 0.548 217 V N 0.161 120.212 119.914 0.229 0.000 2.313 217 V HA 0.636 4.766 4.120 0.016 0.000 0.252 217 V C 1.347 177.475 176.094 0.057 0.000 1.112 217 V CA 0.367 62.712 62.300 0.074 0.000 0.984 217 V CB 0.537 32.383 31.823 0.038 0.000 1.157 217 V HN 0.438 nan 8.190 nan 0.000 0.493 218 G N 3.012 111.610 108.800 -0.336 0.000 2.766 218 G HA2 0.706 4.676 3.960 0.016 0.000 0.288 218 G HA3 0.706 4.676 3.960 0.016 0.000 0.288 218 G C -2.179 172.172 174.900 -0.914 0.000 1.408 218 G CA -0.692 44.070 45.100 -0.563 0.000 0.852 218 G HN 0.391 nan 8.290 nan 0.000 0.487 219 W N -0.722 120.195 121.300 -0.637 0.000 2.864 219 W HA 0.698 5.364 4.660 0.010 0.000 0.343 219 W C 0.211 176.638 176.519 -0.152 0.000 1.109 219 W CA -1.114 56.046 57.345 -0.309 0.000 1.192 219 W CB 1.805 31.254 29.460 -0.019 0.000 1.426 219 W HN 0.435 nan 8.180 nan 0.000 0.529 220 R N 2.599 123.217 120.500 0.196 0.000 2.280 220 R HA 0.392 4.742 4.340 0.016 0.000 0.326 220 R C 0.077 176.388 176.300 0.019 0.000 1.080 220 R CA -0.049 56.056 56.100 0.008 0.000 1.002 220 R CB -0.050 30.201 30.300 -0.082 0.000 1.136 220 R HN 0.759 nan 8.270 nan 0.000 0.509 221 L N 1.799 123.074 121.223 0.087 0.000 2.556 221 L HA 0.243 4.592 4.340 0.016 0.000 0.226 221 L C -0.089 177.029 176.870 0.413 0.000 1.089 221 L CA 0.214 55.237 54.840 0.305 0.000 0.864 221 L CB 0.366 42.560 42.059 0.224 0.000 1.067 221 L HN 0.478 nan 8.230 nan 0.000 0.477 222 D N -0.316 120.161 120.400 0.129 0.000 2.256 222 D HA 0.443 5.093 4.640 0.016 0.000 0.240 222 D C -1.217 175.065 176.300 -0.030 0.000 1.062 222 D CA -0.109 54.025 54.000 0.223 0.000 0.832 222 D CB 1.914 42.813 40.800 0.164 0.000 1.135 222 D HN -0.149 nan 8.370 nan 0.000 0.484 223 Y N 0.277 120.698 120.300 0.202 0.000 2.576 223 Y HA 0.452 5.011 4.550 0.015 0.000 0.346 223 Y C -0.600 175.362 175.900 0.103 0.000 1.018 223 Y CA -1.112 57.015 58.100 0.045 0.000 1.050 223 Y CB 1.701 40.031 38.460 -0.217 0.000 1.280 223 Y HN 0.240 nan 8.280 nan 0.000 0.474 224 F N 2.259 122.331 119.950 0.203 0.000 2.427 224 F HA 0.533 5.071 4.527 0.017 0.000 0.348 224 F C -1.061 174.810 175.800 0.118 0.000 1.125 224 F CA -0.653 57.499 58.000 0.254 0.000 0.989 224 F CB 0.687 39.791 39.000 0.172 0.000 1.165 224 F HN 0.258 nan 8.300 nan 0.000 0.442 225 F N 3.439 123.710 119.950 0.534 0.000 2.458 225 F HA 0.693 5.229 4.527 0.015 0.000 0.330 225 F C -0.067 175.999 175.800 0.443 0.000 1.082 225 F CA -1.004 57.241 58.000 0.407 0.000 0.995 225 F CB 1.717 40.946 39.000 0.382 0.000 1.170 225 F HN 0.166 nan 8.300 nan 0.000 0.478 226 V N 0.127 120.354 119.914 0.522 0.000 2.960 226 V HA 0.580 4.710 4.120 0.016 0.000 0.315 226 V C -0.592 175.762 176.094 0.433 0.000 1.087 226 V CA -1.237 61.353 62.300 0.483 0.000 0.982 226 V CB 1.680 33.696 31.823 0.321 0.000 1.039 226 V HN 0.777 nan 8.190 nan 0.000 0.437 227 N N 1.274 120.202 118.700 0.379 0.000 2.415 227 N HA 0.086 4.836 4.740 0.016 0.000 0.248 227 N C 0.620 176.151 175.510 0.035 0.000 1.271 227 N CA -0.207 52.856 53.050 0.021 0.000 0.913 227 N CB 0.843 39.311 38.487 -0.032 0.000 1.129 227 N HN 0.818 nan 8.380 nan 0.000 0.444 228 E N 0.599 120.729 120.200 -0.118 0.000 2.038 228 E HA -0.214 4.146 4.350 0.016 0.000 0.195 228 E C 1.232 177.844 176.600 0.020 0.000 1.000 228 E CA 1.450 57.817 56.400 -0.055 0.000 0.803 228 E CB -0.096 29.538 29.700 -0.111 0.000 0.750 228 E HN 0.786 nan 8.360 nan 0.000 0.448 229 E N -0.179 120.038 120.200 0.028 0.000 2.515 229 E HA -0.155 4.205 4.350 0.016 0.000 0.201 229 E C 1.351 178.070 176.600 0.199 0.000 1.071 229 E CA 0.520 56.964 56.400 0.074 0.000 0.880 229 E CB -0.262 29.461 29.700 0.038 0.000 0.828 229 E HN 0.193 nan 8.360 nan 0.000 0.540 230 F N 2.237 122.201 119.950 0.022 0.000 2.746 230 F HA 0.222 4.759 4.527 0.016 0.000 0.313 230 F C 1.834 177.664 175.800 0.050 0.000 1.095 230 F CA -0.471 57.561 58.000 0.054 0.000 1.224 230 F CB 0.371 39.424 39.000 0.088 0.000 1.060 230 F HN -0.047 nan 8.300 nan 0.000 0.584 231 K N -0.336 120.090 120.400 0.043 0.000 2.280 231 K HA -0.036 4.294 4.320 0.016 0.000 0.202 231 K C 2.023 178.573 176.600 -0.083 0.000 1.047 231 K CA 1.543 57.796 56.287 -0.058 0.000 0.942 231 K CB -1.007 31.477 32.500 -0.027 0.000 0.739 231 K HN 0.240 nan 8.250 nan 0.000 0.457 232 G N 1.862 110.635 108.800 -0.044 0.000 2.448 232 G HA2 -0.192 3.777 3.960 0.016 0.000 0.219 232 G HA3 -0.192 3.777 3.960 0.016 0.000 0.219 232 G C 1.296 176.162 174.900 -0.057 0.000 1.127 232 G CA 0.321 45.404 45.100 -0.028 0.000 0.766 232 G HN 0.210 nan 8.290 nan 0.000 0.552 233 K N 0.255 120.559 120.400 -0.161 0.000 2.418 233 K HA 0.113 4.443 4.320 0.016 0.000 0.195 233 K C 0.960 177.417 176.600 -0.239 0.000 1.035 233 K CA -0.107 56.052 56.287 -0.213 0.000 1.003 233 K CB -0.012 32.292 32.500 -0.326 0.000 0.793 233 K HN 0.310 nan 8.250 nan 0.000 0.494 234 V N 1.482 121.273 119.914 -0.205 0.000 2.432 234 V HA 0.200 4.329 4.120 0.016 0.000 0.271 234 V C 0.606 176.749 176.094 0.081 0.000 1.046 234 V CA -0.170 62.082 62.300 -0.081 0.000 0.945 234 V CB 1.368 33.171 31.823 -0.034 0.000 0.992 234 V HN -0.092 nan 8.190 nan 0.000 0.471 235 K N 4.567 124.943 120.400 -0.041 0.000 2.334 235 K HA 0.405 4.734 4.320 0.016 0.000 0.195 235 K C 0.672 176.977 176.600 -0.492 0.000 1.045 235 K CA 0.611 56.826 56.287 -0.120 0.000 1.004 235 K CB 0.171 32.600 32.500 -0.119 0.000 0.837 235 K HN 0.732 nan 8.250 nan 0.000 0.510 236 R N -0.632 119.566 120.500 -0.503 0.000 2.536 236 R HA 0.270 4.620 4.340 0.016 0.000 0.269 236 R C -1.639 174.568 176.300 -0.155 0.000 1.113 236 R CA -0.222 55.485 56.100 -0.656 0.000 0.948 236 R CB 2.049 32.104 30.300 -0.408 0.000 1.237 236 R HN -0.048 nan 8.270 nan 0.000 0.441 237 S N 4.099 119.773 115.700 -0.045 0.000 2.779 237 S HA 0.637 5.116 4.470 0.016 0.000 0.293 237 S C -1.491 173.461 174.600 0.587 0.000 1.150 237 S CA -0.673 57.732 58.200 0.342 0.000 1.057 237 S CB 0.450 63.901 63.200 0.418 0.000 1.021 237 S HN 0.530 nan 8.310 nan 0.000 0.485 238 W N 4.321 125.743 121.300 0.203 0.000 3.038 238 W HA 0.824 5.494 4.660 0.017 0.000 0.347 238 W C -2.106 174.491 176.519 0.131 0.000 1.219 238 W CA -1.215 56.288 57.345 0.264 0.000 1.142 238 W CB 0.636 30.168 29.460 0.120 0.000 1.484 238 W HN 0.390 nan 8.180 nan 0.000 0.586 239 I N 2.564 123.196 120.570 0.102 0.000 2.389 239 I HA 0.192 4.371 4.170 0.016 0.000 0.288 239 I C -0.637 175.489 176.117 0.016 0.000 0.999 239 I CA -1.085 60.133 61.300 -0.136 0.000 1.129 239 I CB 1.534 39.415 38.000 -0.197 0.000 1.288 239 I HN 0.266 nan 8.210 nan 0.000 0.444 240 L N 6.223 127.380 121.223 -0.111 0.000 2.423 240 L HA 0.113 4.463 4.340 0.016 0.000 0.249 240 L C 1.495 178.361 176.870 -0.006 0.000 1.276 240 L CA 0.377 55.228 54.840 0.019 0.000 1.199 240 L CB -0.149 41.891 42.059 -0.033 0.000 1.407 240 L HN 0.675 nan 8.230 nan 0.000 0.410 241 S N -2.335 113.410 115.700 0.076 0.000 2.522 241 S HA -0.041 4.439 4.470 0.016 0.000 0.227 241 S C 1.225 175.834 174.600 0.016 0.000 0.986 241 S CA 0.154 58.415 58.200 0.102 0.000 0.929 241 S CB -0.015 63.292 63.200 0.178 0.000 0.769 241 S HN 0.476 nan 8.310 nan 0.000 0.529 242 D N 1.743 122.152 120.400 0.015 0.000 2.234 242 D HA 0.084 4.734 4.640 0.016 0.000 0.205 242 D C 0.290 176.567 176.300 -0.039 0.000 0.962 242 D CA 0.312 54.308 54.000 -0.007 0.000 0.855 242 D CB -0.170 40.650 40.800 0.034 0.000 0.951 242 D HN 0.267 nan 8.370 nan 0.000 0.500 243 V N 3.036 122.893 119.914 -0.095 0.000 2.479 243 V HA 0.017 4.146 4.120 0.016 0.000 0.281 243 V C 0.681 176.689 176.094 -0.143 0.000 1.031 243 V CA 0.042 62.212 62.300 -0.218 0.000 1.038 243 V CB 0.596 32.060 31.823 -0.598 0.000 0.981 243 V HN 0.015 nan 8.190 nan 0.000 0.478 244 M N 2.894 122.479 119.600 -0.026 0.000 2.649 244 M HA 0.669 5.159 4.480 0.016 0.000 0.294 244 M C 1.215 177.663 176.300 0.246 0.000 1.206 244 M CA 0.018 55.375 55.300 0.095 0.000 0.928 244 M CB 0.859 33.500 32.600 0.068 0.000 1.571 244 M HN 0.835 nan 8.290 nan 0.000 0.501 245 G N 0.024 108.988 108.800 0.274 0.000 2.229 245 G HA2 -0.136 3.833 3.960 0.016 0.000 0.189 245 G HA3 -0.136 3.833 3.960 0.016 0.000 0.189 245 G C 0.086 175.133 174.900 0.245 0.000 1.000 245 G CA 0.273 45.536 45.100 0.271 0.000 0.663 245 G HN 0.898 nan 8.290 nan 0.000 0.493 246 S N -0.525 115.387 115.700 0.354 0.000 2.638 246 S HA 0.524 5.003 4.470 0.016 0.000 0.274 246 S C 0.539 175.297 174.600 0.263 0.000 1.157 246 S CA 0.706 59.069 58.200 0.271 0.000 0.826 246 S CB 1.386 64.646 63.200 0.101 0.000 1.139 246 S HN 0.362 nan 8.310 nan 0.000 0.474 247 D N 0.217 120.613 120.400 -0.006 0.000 2.317 247 D HA 0.010 4.660 4.640 0.016 0.000 0.211 247 D C 0.369 176.791 176.300 0.203 0.000 0.966 247 D CA 0.879 54.748 54.000 -0.218 0.000 0.876 247 D CB -0.438 39.961 40.800 -0.668 0.000 0.927 247 D HN 0.558 nan 8.370 nan 0.000 0.519 248 H N -0.195 119.093 119.070 0.364 0.000 2.483 248 H HA 0.378 4.943 4.556 0.015 0.000 0.338 248 H C 0.370 176.034 175.328 0.560 0.000 1.152 248 H CA -0.804 55.508 56.048 0.440 0.000 1.264 248 H CB 1.848 31.838 29.762 0.381 0.000 1.510 248 H HN 0.215 nan 8.280 nan 0.000 0.530 249 C N 1.556 121.151 119.300 0.493 0.000 2.349 249 C HA 0.602 5.072 4.460 0.016 0.000 0.361 249 C C -2.485 172.353 174.990 -0.254 0.000 1.189 249 C CA -2.299 56.793 59.018 0.123 0.000 2.155 249 C CB 1.558 29.416 27.740 0.198 0.000 2.336 249 C HN 0.493 nan 8.230 nan 0.000 0.540 250 P HA 0.544 nan 4.420 nan 0.000 0.276 250 P C -0.695 176.432 177.300 -0.289 0.000 1.252 250 P CA -0.325 62.385 63.100 -0.650 0.000 0.802 250 P CB 0.476 31.612 31.700 -0.940 0.000 1.035 251 I N -2.485 117.991 120.570 -0.156 0.000 2.608 251 I HA 0.871 5.051 4.170 0.016 0.000 0.295 251 I C -0.321 175.673 176.117 -0.205 0.000 1.049 251 I CA -1.009 60.167 61.300 -0.206 0.000 1.063 251 I CB 2.449 40.407 38.000 -0.070 0.000 1.248 251 I HN 0.297 nan 8.210 nan 0.000 0.424 252 G N 4.819 113.129 108.800 -0.817 0.000 2.448 252 G HA2 0.712 4.682 3.960 0.016 0.000 0.324 252 G HA3 0.712 4.682 3.960 0.016 0.000 0.324 252 G C -1.746 172.588 174.900 -0.943 0.000 1.203 252 G CA -0.706 43.620 45.100 -1.290 0.000 0.954 252 G HN 0.660 nan 8.290 nan 0.000 0.480 253 L N 0.119 120.946 121.223 -0.660 0.000 2.409 253 L HA 0.674 5.024 4.340 0.016 0.000 0.262 253 L C -0.700 176.136 176.870 -0.057 0.000 0.992 253 L CA -0.563 53.995 54.840 -0.469 0.000 0.817 253 L CB 2.506 43.801 42.059 -1.273 0.000 1.350 253 L HN 0.578 nan 8.230 nan 0.000 0.411 254 E N 3.975 124.184 120.200 0.016 0.000 2.218 254 E HA 0.561 4.921 4.350 0.016 0.000 0.263 254 E C -1.450 175.095 176.600 -0.092 0.000 0.879 254 E CA -0.597 55.796 56.400 -0.011 0.000 0.762 254 E CB 2.078 31.773 29.700 -0.009 0.000 1.166 254 E HN 0.492 nan 8.360 nan 0.000 0.415 255 I N -0.741 119.771 120.570 -0.096 0.000 2.646 255 I HA 0.485 4.665 4.170 0.016 0.000 0.299 255 I C -0.338 175.755 176.117 -0.041 0.000 1.036 255 I CA -0.838 60.386 61.300 -0.127 0.000 1.074 255 I CB 1.774 39.635 38.000 -0.232 0.000 1.258 255 I HN 0.245 nan 8.210 nan 0.000 0.430 256 E N 4.694 124.873 120.200 -0.036 0.000 2.191 256 E HA 0.798 5.158 4.350 0.016 0.000 0.278 256 E C -1.327 175.328 176.600 0.092 0.000 0.972 256 E CA -0.630 55.785 56.400 0.025 0.000 0.804 256 E CB 1.759 31.465 29.700 0.011 0.000 1.110 256 E HN 0.581 nan 8.360 nan 0.000 0.394 257 L N 0.289 121.589 121.223 0.129 0.000 2.940 257 L HA 0.384 4.734 4.340 0.016 0.000 0.270 257 L C -0.759 176.193 176.870 0.136 0.000 1.030 257 L CA -0.701 54.243 54.840 0.174 0.000 0.928 257 L CB 0.367 42.597 42.059 0.285 0.000 1.506 257 L HN 0.523 nan 8.230 nan 0.000 0.405 258 L N -1.294 120.004 121.223 0.126 0.000 2.864 258 L HA 0.603 4.953 4.340 0.016 0.000 0.177 258 L C 0.100 177.035 176.870 0.108 0.000 1.341 258 L CA 0.403 55.303 54.840 0.101 0.000 0.892 258 L CB 0.699 42.803 42.059 0.075 0.000 1.290 258 L HN 0.872 nan 8.230 nan 0.000 0.545 259 E N 0.000 120.258 120.200 0.096 0.000 2.725 259 E HA 0.000 4.360 4.350 0.016 0.000 0.291 259 E CA 0.000 56.451 56.400 0.085 0.000 0.976 259 E CB 0.000 29.742 29.700 0.071 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440