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 2ppc_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.608 177.584 0.040 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.071 19.000 0.118 0.000 0.831 5 T N -0.420 114.142 114.554 0.013 0.000 2.816 5 T HA 0.616 4.967 4.350 0.001 0.000 0.282 5 T C 1.515 176.197 174.700 -0.029 0.000 0.993 5 T CA 0.358 62.456 62.100 -0.004 0.000 0.994 5 T CB 1.294 70.158 68.868 -0.006 0.000 1.025 5 T HN 2.041 nan 8.240 nan 0.000 0.529 6 A N 1.054 123.854 122.820 -0.034 0.000 1.908 6 A HA 0.120 4.440 4.320 0.001 0.000 0.218 6 A C 2.650 180.195 177.584 -0.065 0.000 1.181 6 A CA 2.038 54.041 52.037 -0.056 0.000 0.627 6 A CB -1.601 17.374 19.000 -0.041 0.000 0.818 6 A HN 1.257 nan 8.150 nan 0.000 0.445 7 A N -0.356 122.437 122.820 -0.045 0.000 1.877 7 A HA -0.177 4.143 4.320 0.001 0.000 0.216 7 A C 1.918 179.472 177.584 -0.050 0.000 1.186 7 A CA 1.719 53.730 52.037 -0.043 0.000 0.620 7 A CB -0.582 18.401 19.000 -0.029 0.000 0.822 7 A HN 0.629 nan 8.150 nan 0.000 0.443 8 E N -0.316 119.858 120.200 -0.043 0.000 2.085 8 E HA -0.185 4.165 4.350 0.001 0.000 0.194 8 E C 1.864 178.420 176.600 -0.074 0.000 0.994 8 E CA 1.451 57.827 56.400 -0.039 0.000 0.801 8 E CB -0.320 29.372 29.700 -0.014 0.000 0.743 8 E HN 0.716 nan 8.360 nan 0.000 0.453 9 I N 0.869 121.362 120.570 -0.128 0.000 2.226 9 I HA -0.247 3.924 4.170 0.001 0.000 0.245 9 I C 2.459 178.454 176.117 -0.204 0.000 1.100 9 I CA 0.896 62.041 61.300 -0.258 0.000 1.374 9 I CB -0.279 37.468 38.000 -0.422 0.000 1.057 9 I HN 0.084 nan 8.210 nan 0.000 0.413 10 A N 0.621 123.356 122.820 -0.141 0.000 2.070 10 A HA -0.052 4.268 4.320 0.001 0.000 0.220 10 A C 2.387 179.921 177.584 -0.084 0.000 1.159 10 A CA 1.642 53.615 52.037 -0.107 0.000 0.656 10 A CB -0.577 18.375 19.000 -0.080 0.000 0.800 10 A HN 0.441 nan 8.150 nan 0.000 0.453 11 A N -0.799 121.977 122.820 -0.073 0.000 2.169 11 A HA 0.412 4.733 4.320 0.001 0.000 0.212 11 A C 0.909 178.463 177.584 -0.050 0.000 1.153 11 A CA -0.173 51.832 52.037 -0.053 0.000 0.756 11 A CB -0.289 18.687 19.000 -0.040 0.000 0.813 11 A HN 0.429 nan 8.150 nan 0.000 0.471 12 L N 0.939 122.123 121.223 -0.064 0.000 2.439 12 L HA 0.213 4.553 4.340 0.001 0.000 0.269 12 L C -2.153 174.690 176.870 -0.046 0.000 1.179 12 L CA -1.866 52.947 54.840 -0.046 0.000 0.828 12 L CB 0.161 42.193 42.059 -0.045 0.000 1.106 12 L HN 0.058 nan 8.230 nan 0.000 0.467 13 P HA 0.136 nan 4.420 nan 0.000 0.267 13 P C -0.900 176.373 177.300 -0.044 0.000 1.200 13 P CA -0.176 62.902 63.100 -0.036 0.000 0.772 13 P CB 0.551 32.234 31.700 -0.029 0.000 0.855 14 R N 1.542 122.010 120.500 -0.054 0.000 2.604 14 R HA 0.529 4.870 4.340 0.001 0.000 0.287 14 R C -0.313 175.942 176.300 -0.076 0.000 0.970 14 R CA -0.481 55.578 56.100 -0.069 0.000 0.946 14 R CB 1.147 31.403 30.300 -0.073 0.000 1.127 14 R HN 0.434 nan 8.270 nan 0.000 0.473 15 Q N 1.761 121.499 119.800 -0.104 0.000 2.285 15 Q HA 0.317 4.657 4.340 0.001 0.000 0.269 15 Q C -1.217 174.663 176.000 -0.200 0.000 1.030 15 Q CA -0.668 55.060 55.803 -0.124 0.000 0.788 15 Q CB 1.542 30.218 28.738 -0.102 0.000 1.266 15 Q HN 0.367 nan 8.270 nan 0.000 0.438 16 K N 2.373 122.664 120.400 -0.182 0.000 2.227 16 K HA 0.433 4.753 4.320 0.001 0.000 0.280 16 K C -0.998 175.437 176.600 -0.274 0.000 1.041 16 K CA -0.406 55.744 56.287 -0.228 0.000 0.905 16 K CB 1.551 33.965 32.500 -0.144 0.000 1.068 16 K HN 0.352 nan 8.250 nan 0.000 0.470 17 V N 3.270 122.920 119.914 -0.441 0.000 2.513 17 V HA 0.183 4.304 4.120 0.001 0.000 0.299 17 V C -0.513 175.431 176.094 -0.251 0.000 1.035 17 V CA -0.826 61.202 62.300 -0.453 0.000 0.889 17 V CB 1.727 33.010 31.823 -0.900 0.000 0.988 17 V HN 0.663 nan 8.190 nan 0.000 0.440 18 E N 3.812 123.936 120.200 -0.126 0.000 2.115 18 E HA 0.503 4.853 4.350 0.001 0.000 0.282 18 E C -0.585 176.053 176.600 0.063 0.000 0.987 18 E CA -0.125 56.267 56.400 -0.013 0.000 0.797 18 E CB 1.129 30.835 29.700 0.009 0.000 1.086 18 E HN 0.489 nan 8.360 nan 0.000 0.397 19 L N 2.695 123.995 121.223 0.128 0.000 2.436 19 L HA 0.436 4.776 4.340 0.001 0.000 0.265 19 L C 0.079 177.069 176.870 0.201 0.000 1.168 19 L CA -0.712 54.260 54.840 0.220 0.000 0.815 19 L CB 0.541 42.739 42.059 0.232 0.000 1.109 19 L HN 0.324 nan 8.230 nan 0.000 0.462 20 V N -2.334 117.726 119.914 0.244 0.000 3.001 20 V HA 0.515 4.635 4.120 0.001 0.000 0.314 20 V C -0.796 175.442 176.094 0.240 0.000 1.099 20 V CA -1.120 61.308 62.300 0.213 0.000 0.989 20 V CB 1.944 33.891 31.823 0.208 0.000 1.040 20 V HN 0.512 nan 8.190 nan 0.000 0.434 21 D N 3.177 123.714 120.400 0.229 0.000 2.389 21 D HA 0.389 5.030 4.640 0.001 0.000 0.247 21 D C -2.462 174.002 176.300 0.273 0.000 1.128 21 D CA -0.971 53.165 54.000 0.227 0.000 0.884 21 D CB 1.059 41.975 40.800 0.192 0.000 1.194 21 D HN 0.515 nan 8.370 nan 0.000 0.441 22 P HA 0.057 nan 4.420 nan 0.000 0.268 22 P C -1.920 175.383 177.300 0.005 0.000 1.208 22 P CA -0.881 62.293 63.100 0.122 0.000 0.777 22 P CB 0.139 31.858 31.700 0.032 0.000 0.875 23 P HA 0.073 nan 4.420 nan 0.000 0.257 23 P C -0.229 177.029 177.300 -0.070 0.000 1.281 23 P CA 0.196 63.189 63.100 -0.178 0.000 0.826 23 P CB 0.047 31.548 31.700 -0.331 0.000 1.237 24 F N 0.028 120.083 119.950 0.174 0.000 2.444 24 F HA 0.207 4.735 4.527 0.001 0.000 0.331 24 F C 1.151 177.026 175.800 0.125 0.000 1.167 24 F CA -0.362 57.719 58.000 0.134 0.000 1.262 24 F CB 0.473 39.539 39.000 0.111 0.000 1.196 24 F HN -0.347 nan 8.300 nan 0.000 0.583 25 V N 1.016 121.096 119.914 0.278 0.000 2.656 25 V HA 0.190 4.311 4.120 0.001 0.000 0.307 25 V C 0.029 176.233 176.094 0.182 0.000 1.051 25 V CA -1.077 61.316 62.300 0.155 0.000 0.893 25 V CB 1.455 33.302 31.823 0.040 0.000 0.999 25 V HN 0.804 nan 8.190 nan 0.000 0.426 26 H N 2.990 122.198 119.070 0.229 0.000 2.895 26 H HA 0.388 4.944 4.556 0.001 0.000 0.371 26 H C 0.205 175.710 175.328 0.294 0.000 1.219 26 H CA 0.021 56.204 56.048 0.225 0.000 1.431 26 H CB 0.871 30.767 29.762 0.223 0.000 1.414 26 H HN 0.776 nan 8.280 nan 0.000 0.617 27 A N 3.234 126.299 122.820 0.409 0.000 2.511 27 A HA 0.209 4.530 4.320 0.001 0.000 0.242 27 A C 0.086 177.921 177.584 0.417 0.000 1.069 27 A CA 0.282 52.485 52.037 0.276 0.000 0.763 27 A CB -0.292 18.800 19.000 0.153 0.000 1.001 27 A HN 1.030 nan 8.150 nan 0.000 0.498 28 H N -0.250 118.908 119.070 0.148 0.000 2.981 28 H HA 0.651 5.207 4.556 0.001 0.000 0.327 28 H C -1.366 174.029 175.328 0.111 0.000 1.342 28 H CA -0.253 55.891 56.048 0.160 0.000 1.123 28 H CB 0.836 30.668 29.762 0.117 0.000 1.851 28 H HN 0.564 nan 8.280 nan 0.000 0.531 29 S N -0.343 115.479 115.700 0.202 0.000 2.501 29 S HA 0.187 4.657 4.470 0.001 0.000 0.301 29 S C 0.782 175.540 174.600 0.263 0.000 1.096 29 S CA -0.479 57.778 58.200 0.095 0.000 1.063 29 S CB 1.794 65.032 63.200 0.064 0.000 1.042 29 S HN 0.673 nan 8.310 nan 0.000 0.494 30 Q N 1.734 121.580 119.800 0.077 0.000 2.020 30 Q HA 0.059 4.399 4.340 0.001 0.000 0.198 30 Q C 0.150 176.268 176.000 0.196 0.000 0.974 30 Q CA 0.986 56.842 55.803 0.089 0.000 0.829 30 Q CB -0.018 28.594 28.738 -0.210 0.000 0.894 30 Q HN 0.540 nan 8.270 nan 0.000 0.433 31 V N 1.720 121.665 119.914 0.051 0.000 2.583 31 V HA 0.242 4.362 4.120 0.001 0.000 0.287 31 V C 0.051 176.067 176.094 -0.130 0.000 1.051 31 V CA -0.614 61.686 62.300 0.001 0.000 1.010 31 V CB 0.974 32.771 31.823 -0.043 0.000 0.988 31 V HN 0.279 nan 8.190 nan 0.000 0.478 32 A N 4.549 127.157 122.820 -0.354 0.000 2.540 32 A HA 0.165 4.486 4.320 0.001 0.000 0.239 32 A C 0.407 177.816 177.584 -0.291 0.000 1.061 32 A CA -0.035 51.599 52.037 -0.671 0.000 0.758 32 A CB -0.142 18.547 19.000 -0.519 0.000 0.991 32 A HN 0.880 nan 8.150 nan 0.000 0.502 33 E N 1.823 121.879 120.200 -0.239 0.000 2.001 33 E HA 0.456 4.807 4.350 0.001 0.000 0.279 33 E C 0.789 177.330 176.600 -0.098 0.000 1.045 33 E CA 0.534 56.862 56.400 -0.119 0.000 0.833 33 E CB 0.522 30.178 29.700 -0.073 0.000 1.077 33 E HN 1.290 nan 8.360 nan 0.000 0.397 34 G N 2.521 111.273 108.800 -0.081 0.000 2.741 34 G HA2 -0.204 3.756 3.960 0.001 0.000 0.222 34 G HA3 -0.204 3.756 3.960 0.001 0.000 0.222 34 G C 0.377 175.242 174.900 -0.057 0.000 1.364 34 G CA -0.802 44.263 45.100 -0.057 0.000 0.866 34 G HN 0.682 nan 8.290 nan 0.000 0.555 35 G N -0.131 108.649 108.800 -0.034 0.000 2.611 35 G HA2 0.603 4.563 3.960 0.001 0.000 0.273 35 G HA3 0.603 4.563 3.960 0.001 0.000 0.273 35 G C -2.031 172.863 174.900 -0.009 0.000 1.305 35 G CA -0.084 45.004 45.100 -0.020 0.000 1.010 35 G HN 0.707 nan 8.290 nan 0.000 0.509 36 P HA 0.146 nan 4.420 nan 0.000 0.265 36 P C -0.451 176.885 177.300 0.060 0.000 1.187 36 P CA 0.491 63.619 63.100 0.046 0.000 0.766 36 P CB 0.439 32.191 31.700 0.086 0.000 0.820 37 K N 0.624 121.065 120.400 0.068 0.000 2.400 37 K HA 0.633 4.953 4.320 0.001 0.000 0.246 37 K C -1.163 175.493 176.600 0.093 0.000 0.995 37 K CA -1.222 55.095 56.287 0.051 0.000 0.840 37 K CB 1.204 33.709 32.500 0.008 0.000 1.293 37 K HN -0.039 nan 8.250 nan 0.000 0.445 38 V N 2.154 122.086 119.914 0.030 0.000 2.368 38 V HA 0.125 4.246 4.120 0.001 0.000 0.266 38 V C -0.388 175.673 176.094 -0.055 0.000 1.045 38 V CA -0.738 61.565 62.300 0.006 0.000 0.899 38 V CB 1.046 32.826 31.823 -0.072 0.000 1.006 38 V HN 0.480 nan 8.190 nan 0.000 0.470 39 V N 5.412 125.287 119.914 -0.065 0.000 2.383 39 V HA 0.348 4.469 4.120 0.001 0.000 0.275 39 V C 0.206 176.135 176.094 -0.275 0.000 1.036 39 V CA -0.624 61.569 62.300 -0.177 0.000 0.889 39 V CB 1.194 32.956 31.823 -0.102 0.000 0.985 39 V HN 0.880 nan 8.190 nan 0.000 0.459 40 E N 4.464 124.419 120.200 -0.408 0.000 2.175 40 E HA 0.629 4.980 4.350 0.001 0.000 0.278 40 E C -1.390 174.884 176.600 -0.543 0.000 0.969 40 E CA -0.251 55.960 56.400 -0.315 0.000 0.796 40 E CB 1.656 31.241 29.700 -0.191 0.000 1.104 40 E HN 0.546 nan 8.360 nan 0.000 0.395 41 F N 0.483 120.390 119.950 -0.070 0.000 2.588 41 F HA 0.447 4.974 4.527 0.000 0.000 0.314 41 F C 0.094 175.880 175.800 -0.023 0.000 1.069 41 F CA -0.739 57.227 58.000 -0.058 0.000 0.931 41 F CB 2.450 41.416 39.000 -0.057 0.000 1.260 41 F HN 0.157 nan 8.300 nan 0.000 0.465 42 T N 3.484 118.147 114.554 0.181 0.000 2.881 42 T HA 0.651 5.002 4.350 0.001 0.000 0.290 42 T C -0.646 174.132 174.700 0.129 0.000 1.000 42 T CA -0.664 61.510 62.100 0.123 0.000 0.978 42 T CB 1.262 70.174 68.868 0.074 0.000 0.997 42 T HN 0.400 nan 8.240 nan 0.000 0.443 43 M N 2.745 122.418 119.600 0.122 0.000 2.393 43 M HA 0.525 5.005 4.480 0.001 0.000 0.299 43 M C -1.049 175.332 176.300 0.135 0.000 1.103 43 M CA -1.050 54.333 55.300 0.138 0.000 0.910 43 M CB 2.533 35.229 32.600 0.160 0.000 1.659 43 M HN 0.245 nan 8.290 nan 0.000 0.445 44 V N 3.946 123.928 119.914 0.113 0.000 2.427 44 V HA 0.458 4.578 4.120 0.001 0.000 0.286 44 V C -0.064 176.064 176.094 0.056 0.000 1.034 44 V CA -0.641 61.706 62.300 0.078 0.000 0.893 44 V CB 1.752 33.609 31.823 0.055 0.000 0.982 44 V HN 0.693 nan 8.190 nan 0.000 0.452 45 I N 4.612 125.178 120.570 -0.006 0.000 2.371 45 I HA 0.295 4.465 4.170 0.001 0.000 0.290 45 I C 0.181 176.221 176.117 -0.129 0.000 1.028 45 I CA 0.001 61.213 61.300 -0.147 0.000 1.345 45 I CB 0.637 38.445 38.000 -0.321 0.000 1.407 45 I HN 0.539 nan 8.210 nan 0.000 0.501 46 E N 6.699 126.819 120.200 -0.134 0.000 2.155 46 E HA 0.283 4.634 4.350 0.001 0.000 0.264 46 E C -0.909 175.619 176.600 -0.120 0.000 0.886 46 E CA -0.544 55.803 56.400 -0.089 0.000 0.752 46 E CB 1.521 31.198 29.700 -0.039 0.000 1.133 46 E HN 0.506 nan 8.360 nan 0.000 0.414 47 E N 3.232 123.379 120.200 -0.089 0.000 2.217 47 E HA 0.137 4.488 4.350 0.001 0.000 0.279 47 E C -0.038 176.545 176.600 -0.028 0.000 1.068 47 E CA 0.034 56.399 56.400 -0.059 0.000 0.882 47 E CB 0.626 30.328 29.700 0.003 0.000 1.039 47 E HN 0.323 nan 8.360 nan 0.000 0.418 48 K N 1.876 122.246 120.400 -0.049 0.000 2.551 48 K HA 0.408 4.728 4.320 0.001 0.000 0.269 48 K C -0.929 175.593 176.600 -0.131 0.000 0.949 48 K CA -1.078 55.171 56.287 -0.062 0.000 0.849 48 K CB 1.617 34.083 32.500 -0.056 0.000 1.411 48 K HN 0.036 nan 8.250 nan 0.000 0.432 49 K N 2.319 122.612 120.400 -0.180 0.000 2.322 49 K HA 0.286 4.606 4.320 0.001 0.000 0.283 49 K C 0.061 176.543 176.600 -0.196 0.000 1.042 49 K CA -0.381 55.737 56.287 -0.281 0.000 0.958 49 K CB 0.435 32.766 32.500 -0.281 0.000 0.984 49 K HN 0.600 nan 8.250 nan 0.000 0.473 50 I N -0.870 119.565 120.570 -0.226 0.000 2.646 50 I HA 0.443 4.614 4.170 0.001 0.000 0.299 50 I C -0.604 175.379 176.117 -0.223 0.000 1.036 50 I CA -1.257 59.931 61.300 -0.186 0.000 1.074 50 I CB 1.887 39.794 38.000 -0.155 0.000 1.258 50 I HN 0.075 nan 8.210 nan 0.000 0.430 51 V N 6.010 125.822 119.914 -0.169 0.000 2.370 51 V HA 0.285 4.406 4.120 0.001 0.000 0.279 51 V C 0.884 176.874 176.094 -0.174 0.000 1.029 51 V CA -0.345 61.852 62.300 -0.171 0.000 0.870 51 V CB 1.382 33.137 31.823 -0.112 0.000 0.984 51 V HN 0.847 nan 8.190 nan 0.000 0.451 52 I N 0.556 120.978 120.570 -0.247 0.000 4.057 52 I HA 0.458 4.628 4.170 0.001 0.000 0.334 52 I C 0.164 176.193 176.117 -0.148 0.000 1.308 52 I CA -0.035 61.124 61.300 -0.236 0.000 1.125 52 I CB 0.593 38.329 38.000 -0.440 0.000 1.034 52 I HN 0.662 nan 8.210 nan 0.000 0.401 53 D N -0.319 120.012 120.400 -0.115 0.000 2.677 53 D HA 0.115 4.756 4.640 0.001 0.000 0.298 53 D C -0.216 176.076 176.300 -0.013 0.000 1.250 53 D CA -0.282 53.706 54.000 -0.019 0.000 0.888 53 D CB 0.499 41.344 40.800 0.076 0.000 1.397 53 D HN 0.039 nan 8.370 nan 0.000 0.461 54 D N -0.918 119.490 120.400 0.013 0.000 2.349 54 D HA 0.138 4.778 4.640 0.001 0.000 0.224 54 D C 1.254 177.567 176.300 0.022 0.000 1.029 54 D CA 0.446 54.453 54.000 0.011 0.000 0.879 54 D CB -0.302 40.507 40.800 0.014 0.000 0.906 54 D HN 0.443 nan 8.370 nan 0.000 0.528 55 A N -0.060 122.785 122.820 0.041 0.000 2.251 55 A HA 0.550 4.870 4.320 0.001 0.000 0.209 55 A C 1.910 179.518 177.584 0.040 0.000 1.187 55 A CA 0.313 52.386 52.037 0.060 0.000 0.823 55 A CB -0.626 18.448 19.000 0.123 0.000 0.846 55 A HN 0.519 nan 8.150 nan 0.000 0.486 56 G N -0.861 107.940 108.800 0.002 0.000 2.148 56 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 56 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 56 G C 0.351 175.222 174.900 -0.048 0.000 0.981 56 G CA 0.388 45.474 45.100 -0.023 0.000 0.670 56 G HN 0.609 nan 8.290 nan 0.000 0.528 57 T N 1.321 115.832 114.554 -0.072 0.000 2.902 57 T HA 0.395 4.745 4.350 0.001 0.000 0.301 57 T C 0.389 174.946 174.700 -0.237 0.000 1.012 57 T CA 0.617 62.621 62.100 -0.160 0.000 1.151 57 T CB 1.066 69.722 68.868 -0.353 0.000 0.946 57 T HN 0.478 nan 8.240 nan 0.000 0.542 58 E N 1.504 121.587 120.200 -0.195 0.000 2.202 58 E HA 0.584 4.935 4.350 0.001 0.000 0.272 58 E C -0.900 175.536 176.600 -0.273 0.000 0.951 58 E CA -0.850 55.416 56.400 -0.223 0.000 0.813 58 E CB 1.924 31.536 29.700 -0.147 0.000 1.151 58 E HN 0.244 nan 8.360 nan 0.000 0.398 59 V N 2.429 122.116 119.914 -0.379 0.000 2.680 59 V HA 0.124 4.244 4.120 0.001 0.000 0.309 59 V C -0.423 175.490 176.094 -0.302 0.000 1.052 59 V CA -0.790 61.280 62.300 -0.384 0.000 0.908 59 V CB 1.743 33.078 31.823 -0.812 0.000 1.001 59 V HN 0.703 nan 8.190 nan 0.000 0.431 60 H N 3.692 122.682 119.070 -0.133 0.000 3.109 60 H HA 0.363 4.919 4.556 0.001 0.000 0.266 60 H C 0.471 175.699 175.328 -0.166 0.000 1.334 60 H CA 0.133 56.117 56.048 -0.107 0.000 1.456 60 H CB 0.760 30.496 29.762 -0.043 0.000 1.587 60 H HN 0.775 nan 8.280 nan 0.000 0.500 61 A N 4.116 126.861 122.820 -0.125 0.000 2.407 61 A HA 0.369 4.689 4.320 0.001 0.000 0.248 61 A C 0.433 177.935 177.584 -0.137 0.000 1.082 61 A CA -0.289 51.683 52.037 -0.108 0.000 0.785 61 A CB 0.383 19.334 19.000 -0.081 0.000 1.020 61 A HN 0.720 nan 8.150 nan 0.000 0.489 62 M N 2.299 121.791 119.600 -0.180 0.000 2.018 62 M HA 0.456 4.937 4.480 0.001 0.000 0.311 62 M C -0.230 175.898 176.300 -0.287 0.000 0.928 62 M CA 0.077 55.214 55.300 -0.273 0.000 0.911 62 M CB 1.657 34.051 32.600 -0.344 0.000 1.447 62 M HN 0.721 nan 8.290 nan 0.000 0.407 63 A N 3.211 125.878 122.820 -0.255 0.000 2.285 63 A HA 0.737 5.057 4.320 0.001 0.000 0.310 63 A C -0.863 176.646 177.584 -0.125 0.000 1.266 63 A CA -0.528 51.429 52.037 -0.132 0.000 0.832 63 A CB 0.291 19.265 19.000 -0.043 0.000 1.163 63 A HN 0.666 nan 8.150 nan 0.000 0.499 64 F N 2.309 122.267 119.950 0.014 0.000 2.571 64 F HA 0.095 4.622 4.527 0.001 0.000 0.384 64 F C 1.438 177.278 175.800 0.066 0.000 1.058 64 F CA 1.370 59.401 58.000 0.051 0.000 1.200 64 F CB 0.067 39.161 39.000 0.157 0.000 1.077 64 F HN 0.842 nan 8.300 nan 0.000 0.558 65 N N 2.004 120.841 118.700 0.229 0.000 2.753 65 N HA -0.220 4.521 4.740 0.001 0.000 0.251 65 N C 0.967 176.546 175.510 0.115 0.000 1.097 65 N CA 1.373 54.521 53.050 0.163 0.000 0.786 65 N CB -1.103 37.498 38.487 0.191 0.000 1.137 65 N HN 1.125 nan 8.380 nan 0.000 0.566 66 G N -2.503 106.345 108.800 0.079 0.000 2.159 66 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 66 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 66 G C 0.117 175.048 174.900 0.052 0.000 0.977 66 G CA 1.370 46.496 45.100 0.044 0.000 0.652 66 G HN 1.365 nan 8.290 nan 0.000 0.531 67 T N -2.691 111.916 114.554 0.087 0.000 2.924 67 T HA 0.727 5.078 4.350 0.001 0.000 0.291 67 T C -0.641 174.115 174.700 0.092 0.000 1.045 67 T CA -0.523 61.627 62.100 0.085 0.000 1.015 67 T CB 3.012 71.943 68.868 0.105 0.000 1.103 67 T HN 0.832 nan 8.240 nan 0.000 0.496 68 V N 3.928 123.882 119.914 0.067 0.000 2.376 68 V HA 0.479 4.600 4.120 0.001 0.000 0.287 68 V C -2.101 173.997 176.094 0.008 0.000 1.015 68 V CA -1.886 60.451 62.300 0.062 0.000 0.834 68 V CB 1.359 33.242 31.823 0.101 0.000 1.001 68 V HN 0.840 nan 8.190 nan 0.000 0.428 69 P HA 0.215 nan 4.420 nan 0.000 0.274 69 P C 0.414 177.796 177.300 0.137 0.000 1.256 69 P CA 0.037 63.152 63.100 0.025 0.000 0.795 69 P CB 0.895 32.568 31.700 -0.045 0.000 1.038 70 G N 0.815 109.741 108.800 0.210 0.000 2.732 70 G HA2 0.244 4.204 3.960 0.001 0.000 0.244 70 G HA3 0.244 4.204 3.960 0.001 0.000 0.244 70 G C -2.262 172.833 174.900 0.325 0.000 1.226 70 G CA -0.768 44.524 45.100 0.320 0.000 0.860 70 G HN 0.427 nan 8.290 nan 0.000 0.583 71 P HA 0.160 nan 4.420 nan 0.000 0.274 71 P C -0.416 177.013 177.300 0.215 0.000 1.237 71 P CA -0.631 62.639 63.100 0.285 0.000 0.793 71 P CB 1.172 33.014 31.700 0.238 0.000 0.977 72 L N 2.618 123.905 121.223 0.107 0.000 2.319 72 L HA 0.261 4.601 4.340 0.001 0.000 0.280 72 L C 0.207 177.079 176.870 0.004 0.000 1.099 72 L CA 0.215 54.983 54.840 -0.121 0.000 0.828 72 L CB -0.201 41.676 42.059 -0.303 0.000 1.150 72 L HN 0.286 nan 8.230 nan 0.000 0.442 73 M N 5.226 124.776 119.600 -0.084 0.000 2.238 73 M HA 0.439 4.919 4.480 0.001 0.000 0.350 73 M C -0.966 175.317 176.300 -0.029 0.000 1.138 73 M CA -0.642 54.535 55.300 -0.205 0.000 1.040 73 M CB 1.665 33.748 32.600 -0.862 0.000 1.639 73 M HN 0.265 nan 8.290 nan 0.000 0.451 74 V N 4.613 124.711 119.914 0.307 0.000 2.409 74 V HA 0.679 4.800 4.120 0.001 0.000 0.291 74 V C -0.129 176.114 176.094 0.248 0.000 1.020 74 V CA -0.697 61.643 62.300 0.067 0.000 0.848 74 V CB 1.516 33.119 31.823 -0.367 0.000 0.990 74 V HN 0.769 nan 8.190 nan 0.000 0.430 75 V N 2.068 122.025 119.914 0.071 0.000 3.119 75 V HA 0.760 4.881 4.120 0.001 0.000 0.311 75 V C -0.979 175.054 176.094 -0.102 0.000 1.259 75 V CA -0.834 61.518 62.300 0.087 0.000 1.067 75 V CB 2.300 34.167 31.823 0.074 0.000 1.123 75 V HN 0.817 nan 8.190 nan 0.000 0.463 76 H N -0.447 118.652 119.070 0.049 0.000 2.670 76 H HA 0.560 5.117 4.556 0.001 0.000 0.361 76 H C -0.283 175.049 175.328 0.006 0.000 1.169 76 H CA -0.331 55.741 56.048 0.041 0.000 1.198 76 H CB 1.294 31.077 29.762 0.036 0.000 1.700 76 H HN 0.898 nan 8.280 nan 0.000 0.542 77 Q N 1.218 121.103 119.800 0.141 0.000 2.283 77 Q HA -0.098 4.243 4.340 0.001 0.000 0.301 77 Q C -0.360 175.646 176.000 0.009 0.000 1.063 77 Q CA 0.606 56.447 55.803 0.064 0.000 0.952 77 Q CB 0.160 28.949 28.738 0.085 0.000 1.166 77 Q HN 0.718 nan 8.270 nan 0.000 0.381 78 D N 1.594 121.945 120.400 -0.082 0.000 3.028 78 D HA -0.173 4.467 4.640 0.001 0.000 0.207 78 D C -0.798 175.361 176.300 -0.233 0.000 1.100 78 D CA 1.166 55.063 54.000 -0.171 0.000 0.995 78 D CB -0.598 40.150 40.800 -0.087 0.000 1.108 78 D HN 0.604 nan 8.370 nan 0.000 0.421 79 D N -0.722 119.584 120.400 -0.156 0.000 2.371 79 D HA 0.200 4.841 4.640 0.001 0.000 0.242 79 D C 0.425 176.498 176.300 -0.378 0.000 1.218 79 D CA 0.309 54.231 54.000 -0.129 0.000 0.945 79 D CB 0.238 41.028 40.800 -0.016 0.000 1.137 79 D HN 0.061 nan 8.370 nan 0.000 0.464 80 Y N 0.039 120.247 120.300 -0.153 0.000 2.341 80 Y HA 0.372 4.923 4.550 0.000 0.000 0.337 80 Y C 0.239 175.938 175.900 -0.334 0.000 1.014 80 Y CA -0.767 57.177 58.100 -0.259 0.000 1.111 80 Y CB 1.248 39.600 38.460 -0.180 0.000 1.194 80 Y HN 0.112 nan 8.280 nan 0.000 0.462 81 L N 3.820 124.723 121.223 -0.534 0.000 2.264 81 L HA 0.436 4.776 4.340 0.001 0.000 0.289 81 L C -0.526 176.127 176.870 -0.361 0.000 1.044 81 L CA -0.329 54.206 54.840 -0.510 0.000 0.807 81 L CB 0.799 42.278 42.059 -0.968 0.000 1.192 81 L HN 0.720 nan 8.230 nan 0.000 0.425 82 E N 5.200 125.343 120.200 -0.096 0.000 2.141 82 E HA 0.296 4.647 4.350 0.001 0.000 0.259 82 E C -1.576 175.059 176.600 0.059 0.000 0.883 82 E CA -0.797 55.583 56.400 -0.033 0.000 0.744 82 E CB 1.472 31.149 29.700 -0.039 0.000 1.150 82 E HN 0.505 nan 8.360 nan 0.000 0.420 83 L N 4.153 125.429 121.223 0.087 0.000 2.282 83 L HA 0.449 4.790 4.340 0.001 0.000 0.288 83 L C -0.764 176.179 176.870 0.121 0.000 1.033 83 L CA -0.030 54.901 54.840 0.152 0.000 0.807 83 L CB 1.795 43.982 42.059 0.213 0.000 1.209 83 L HN 0.369 nan 8.230 nan 0.000 0.423 84 T N 6.572 121.190 114.554 0.107 0.000 2.728 84 T HA 0.456 4.806 4.350 0.001 0.000 0.296 84 T C -0.581 174.181 174.700 0.102 0.000 0.940 84 T CA -0.038 62.114 62.100 0.088 0.000 1.013 84 T CB 0.448 69.354 68.868 0.063 0.000 0.912 84 T HN 0.464 nan 8.240 nan 0.000 0.484 85 L N 5.669 126.956 121.223 0.107 0.000 2.313 85 L HA 0.669 5.010 4.340 0.001 0.000 0.283 85 L C -1.104 175.830 176.870 0.106 0.000 1.013 85 L CA -0.511 54.404 54.840 0.124 0.000 0.816 85 L CB 0.853 43.002 42.059 0.151 0.000 1.236 85 L HN 0.595 nan 8.230 nan 0.000 0.419 86 I N 4.603 125.233 120.570 0.099 0.000 2.406 86 I HA 0.378 4.549 4.170 0.001 0.000 0.290 86 I C -0.535 175.623 176.117 0.068 0.000 0.999 86 I CA -0.551 60.795 61.300 0.076 0.000 1.124 86 I CB 1.724 39.762 38.000 0.063 0.000 1.289 86 I HN 0.538 nan 8.210 nan 0.000 0.441 87 N N 8.620 127.363 118.700 0.072 0.000 2.609 87 N HA 0.379 5.119 4.740 0.001 0.000 0.234 87 N C -2.638 172.910 175.510 0.063 0.000 1.001 87 N CA -2.170 50.926 53.050 0.076 0.000 0.926 87 N CB 1.146 39.708 38.487 0.125 0.000 1.130 87 N HN 0.183 nan 8.380 nan 0.000 0.510 88 P HA 0.061 nan 4.420 nan 0.000 0.269 88 P C 0.435 177.761 177.300 0.043 0.000 1.215 88 P CA 0.035 63.159 63.100 0.040 0.000 0.780 88 P CB 0.752 32.469 31.700 0.030 0.000 0.898 89 E N 0.376 120.598 120.200 0.037 0.000 2.333 89 E HA -0.162 4.188 4.350 0.001 0.000 0.198 89 E C 0.957 177.578 176.600 0.035 0.000 1.007 89 E CA 1.501 57.922 56.400 0.035 0.000 0.845 89 E CB -0.948 28.769 29.700 0.028 0.000 0.766 89 E HN 0.478 nan 8.360 nan 0.000 0.507 90 T N -1.459 113.115 114.554 0.033 0.000 3.035 90 T HA -0.031 4.320 4.350 0.001 0.000 0.268 90 T C 0.864 175.588 174.700 0.040 0.000 1.109 90 T CA 0.168 62.288 62.100 0.032 0.000 1.119 90 T CB -0.239 68.645 68.868 0.026 0.000 0.900 90 T HN -0.007 nan 8.240 nan 0.000 0.503 91 N N 1.967 120.698 118.700 0.050 0.000 2.347 91 N HA 0.269 5.010 4.740 0.001 0.000 0.253 91 N C 1.395 176.948 175.510 0.071 0.000 1.274 91 N CA 0.614 53.707 53.050 0.072 0.000 0.941 91 N CB 1.201 39.754 38.487 0.110 0.000 1.200 91 N HN 0.497 nan 8.380 nan 0.000 0.514 92 T N -3.207 111.394 114.554 0.079 0.000 2.959 92 T HA 0.352 4.703 4.350 0.001 0.000 0.254 92 T C 0.590 175.310 174.700 0.034 0.000 1.003 92 T CA 0.015 62.146 62.100 0.052 0.000 0.950 92 T CB 0.028 68.925 68.868 0.048 0.000 1.090 92 T HN 0.209 nan 8.240 nan 0.000 0.503 93 L N 1.591 122.828 121.223 0.024 0.000 2.319 93 L HA 0.626 4.966 4.340 0.001 0.000 0.267 93 L C 0.134 176.865 176.870 -0.233 0.000 1.011 93 L CA -1.427 53.353 54.840 -0.099 0.000 0.818 93 L CB 1.921 43.885 42.059 -0.157 0.000 1.316 93 L HN 0.136 nan 8.230 nan 0.000 0.432 94 M N 2.106 121.574 119.600 -0.220 0.000 2.238 94 M HA 0.261 4.742 4.480 0.001 0.000 0.347 94 M C -0.971 175.067 176.300 -0.437 0.000 1.173 94 M CA 0.496 55.674 55.300 -0.203 0.000 1.147 94 M CB 0.143 32.682 32.600 -0.101 0.000 1.547 94 M HN 0.549 nan 8.290 nan 0.000 0.455 95 H N 2.782 121.867 119.070 0.024 0.000 2.949 95 H HA 0.606 5.163 4.556 0.001 0.000 0.356 95 H C -0.900 174.436 175.328 0.013 0.000 1.212 95 H CA -0.680 55.370 56.048 0.003 0.000 1.136 95 H CB 1.892 31.655 29.762 0.002 0.000 1.869 95 H HN 0.788 nan 8.280 nan 0.000 0.556 96 N N 0.253 119.057 118.700 0.173 0.000 3.449 96 N HA 0.378 5.118 4.740 0.001 0.000 0.312 96 N C -1.497 174.131 175.510 0.198 0.000 1.582 96 N CA -0.709 52.427 53.050 0.143 0.000 0.850 96 N CB 1.844 40.372 38.487 0.069 0.000 1.822 96 N HN 0.625 nan 8.380 nan 0.000 0.577 97 I N -0.708 119.925 120.570 0.104 0.000 2.644 97 I HA 0.392 4.563 4.170 0.001 0.000 0.291 97 I C -1.834 174.196 176.117 -0.145 0.000 1.180 97 I CA -0.490 60.800 61.300 -0.018 0.000 1.040 97 I CB 1.889 39.774 38.000 -0.192 0.000 1.255 97 I HN 0.408 nan 8.210 nan 0.000 0.422 98 D N 7.282 127.512 120.400 -0.282 0.000 2.425 98 D HA 0.370 5.010 4.640 0.001 0.000 0.240 98 D C -1.193 174.885 176.300 -0.371 0.000 1.080 98 D CA 0.261 54.095 54.000 -0.276 0.000 0.836 98 D CB 1.301 41.889 40.800 -0.354 0.000 1.125 98 D HN 0.167 nan 8.370 nan 0.000 0.525 99 F N 1.522 121.332 119.950 -0.233 0.000 2.391 99 F HA 0.202 4.729 4.527 0.001 0.000 0.359 99 F C 1.958 177.657 175.800 -0.168 0.000 1.122 99 F CA -0.424 57.420 58.000 -0.261 0.000 1.120 99 F CB 0.942 39.584 39.000 -0.597 0.000 1.142 99 F HN 0.500 nan 8.300 nan 0.000 0.483 100 H N 1.990 121.073 119.070 0.021 0.000 2.489 100 H HA -0.127 4.429 4.556 0.001 0.000 0.293 100 H C 1.929 177.187 175.328 -0.116 0.000 1.066 100 H CA 0.591 56.674 56.048 0.058 0.000 1.305 100 H CB 0.422 30.330 29.762 0.244 0.000 1.386 100 H HN 0.764 nan 8.280 nan 0.000 0.551 101 A N 1.082 123.707 122.820 -0.325 0.000 2.119 101 A HA 0.218 4.539 4.320 0.001 0.000 0.217 101 A C 1.432 178.614 177.584 -0.669 0.000 1.153 101 A CA 0.614 52.000 52.037 -1.085 0.000 0.692 101 A CB -0.072 18.403 19.000 -0.876 0.000 0.799 101 A HN 0.329 nan 8.150 nan 0.000 0.458 102 A N -0.900 121.511 122.820 -0.681 0.000 2.269 102 A HA 0.621 4.942 4.320 0.001 0.000 0.319 102 A C -0.048 177.353 177.584 -0.305 0.000 1.110 102 A CA -0.176 51.422 52.037 -0.732 0.000 0.847 102 A CB 0.488 18.745 19.000 -1.238 0.000 1.161 102 A HN 0.159 nan 8.150 nan 0.000 0.497 103 T N 0.584 115.032 114.554 -0.177 0.000 2.815 103 T HA 0.679 5.029 4.350 0.001 0.000 0.289 103 T C 0.020 174.691 174.700 -0.049 0.000 1.000 103 T CA 0.510 62.560 62.100 -0.083 0.000 0.958 103 T CB 0.907 69.750 68.868 -0.041 0.000 0.944 103 T HN 2.179 nan 8.240 nan 0.000 0.442 104 G N 1.888 110.665 108.800 -0.039 0.000 2.539 104 G HA2 0.424 4.384 3.960 0.001 0.000 0.686 104 G HA3 0.424 4.384 3.960 0.001 0.000 0.686 104 G C 0.147 175.039 174.900 -0.014 0.000 1.258 104 G CA -0.302 44.789 45.100 -0.015 0.000 0.846 104 G HN 1.750 nan 8.290 nan 0.000 0.647 105 A N -0.287 122.533 122.820 0.000 0.000 2.596 105 A HA 0.093 4.413 4.320 0.001 0.000 0.300 105 A C 1.507 179.093 177.584 0.002 0.000 1.495 105 A CA 1.680 53.721 52.037 0.007 0.000 0.769 105 A CB -1.857 17.154 19.000 0.017 0.000 1.047 105 A HN 2.556 nan 8.150 nan 0.000 0.436 106 L N -3.791 117.431 121.223 -0.002 0.000 3.843 106 L HA -0.278 4.063 4.340 0.001 0.000 0.411 106 L C 1.603 178.466 176.870 -0.013 0.000 1.205 106 L CA 0.797 55.637 54.840 -0.000 0.000 0.945 106 L CB -1.991 40.076 42.059 0.013 0.000 1.929 106 L HN 2.377 nan 8.230 nan 0.000 0.934 107 G N -1.867 106.913 108.800 -0.034 0.000 2.159 107 G HA2 0.051 4.012 3.960 0.001 0.000 0.256 107 G HA3 0.051 4.012 3.960 0.001 0.000 0.256 107 G C 1.075 175.950 174.900 -0.041 0.000 0.977 107 G CA 0.603 45.665 45.100 -0.063 0.000 0.652 107 G HN 1.803 nan 8.290 nan 0.000 0.531 108 G N -1.825 106.972 108.800 -0.006 0.000 2.255 108 G HA2 0.165 4.126 3.960 0.001 0.000 0.196 108 G HA3 0.165 4.126 3.960 0.001 0.000 0.196 108 G C 1.805 176.732 174.900 0.045 0.000 0.998 108 G CA 1.080 46.209 45.100 0.049 0.000 0.656 108 G HN 1.789 nan 8.290 nan 0.000 0.490 109 G N 0.842 109.650 108.800 0.014 0.000 2.422 109 G HA2 0.245 4.205 3.960 0.001 0.000 0.218 109 G HA3 0.245 4.205 3.960 0.001 0.000 0.218 109 G C 1.697 176.612 174.900 0.025 0.000 1.140 109 G CA 1.727 46.836 45.100 0.015 0.000 0.775 109 G HN 1.400 nan 8.290 nan 0.000 0.545 110 G N 0.322 109.136 108.800 0.023 0.000 2.534 110 G HA2 0.035 3.995 3.960 0.001 0.000 0.217 110 G HA3 0.035 3.995 3.960 0.001 0.000 0.217 110 G C 1.450 176.368 174.900 0.029 0.000 1.128 110 G CA 0.274 45.388 45.100 0.023 0.000 0.784 110 G HN 0.443 nan 8.290 nan 0.000 0.542 111 L N 0.684 121.931 121.223 0.039 0.000 2.693 111 L HA 0.202 4.543 4.340 0.001 0.000 0.235 111 L C 1.666 178.570 176.870 0.056 0.000 1.127 111 L CA 0.793 55.661 54.840 0.046 0.000 0.914 111 L CB 0.568 42.659 42.059 0.053 0.000 1.193 111 L HN 0.250 nan 8.230 nan 0.000 0.502 112 T N -5.081 109.509 114.554 0.060 0.000 3.231 112 T HA 0.204 4.555 4.350 0.001 0.000 0.292 112 T C 0.314 175.056 174.700 0.071 0.000 1.001 112 T CA -0.434 61.711 62.100 0.076 0.000 0.920 112 T CB -0.041 68.886 68.868 0.098 0.000 1.140 112 T HN 0.080 nan 8.240 nan 0.000 0.525 113 E N 2.780 123.010 120.200 0.050 0.000 2.159 113 E HA 0.324 4.674 4.350 0.001 0.000 0.272 113 E C -0.006 176.620 176.600 0.043 0.000 1.138 113 E CA -0.196 56.227 56.400 0.039 0.000 0.915 113 E CB 0.328 30.038 29.700 0.017 0.000 1.028 113 E HN 0.702 nan 8.360 nan 0.000 0.423 114 I N 0.549 121.155 120.570 0.060 0.000 2.406 114 I HA 0.380 4.550 4.170 0.001 0.000 0.290 114 I C -0.287 175.865 176.117 0.058 0.000 0.999 114 I CA -0.987 60.351 61.300 0.064 0.000 1.124 114 I CB 1.370 39.420 38.000 0.084 0.000 1.289 114 I HN 0.177 nan 8.210 nan 0.000 0.441 115 N N 5.965 124.689 118.700 0.040 0.000 2.424 115 N HA 0.319 5.060 4.740 0.001 0.000 0.257 115 N C -2.560 172.983 175.510 0.054 0.000 1.250 115 N CA -1.142 51.927 53.050 0.032 0.000 0.946 115 N CB 0.356 38.855 38.487 0.020 0.000 1.175 115 N HN 0.449 nan 8.380 nan 0.000 0.477 116 P HA 0.022 nan 4.420 nan 0.000 0.264 116 P C 0.519 177.847 177.300 0.046 0.000 1.193 116 P CA 0.882 64.019 63.100 0.061 0.000 0.763 116 P CB 0.422 32.154 31.700 0.053 0.000 0.810 117 G N 1.543 110.371 108.800 0.046 0.000 2.175 117 G HA2 -0.195 3.765 3.960 0.001 0.000 0.244 117 G HA3 -0.195 3.765 3.960 0.001 0.000 0.244 117 G C -0.070 174.853 174.900 0.038 0.000 0.982 117 G CA -0.304 44.818 45.100 0.037 0.000 0.641 117 G HN 0.543 nan 8.290 nan 0.000 0.527 118 E N -0.043 120.184 120.200 0.045 0.000 2.263 118 E HA 0.661 5.011 4.350 0.001 0.000 0.264 118 E C 0.033 176.666 176.600 0.054 0.000 0.923 118 E CA -0.781 55.647 56.400 0.045 0.000 0.802 118 E CB 1.602 31.328 29.700 0.044 0.000 1.228 118 E HN 0.488 nan 8.360 nan 0.000 0.417 119 K N -0.434 119.996 120.400 0.051 0.000 2.495 119 K HA 0.714 5.034 4.320 0.001 0.000 0.268 119 K C -1.080 175.555 176.600 0.057 0.000 1.008 119 K CA -0.752 55.570 56.287 0.058 0.000 0.882 119 K CB 2.430 34.961 32.500 0.052 0.000 1.443 119 K HN 0.406 nan 8.250 nan 0.000 0.447 120 T N 0.390 114.983 114.554 0.067 0.000 2.853 120 T HA 0.560 4.910 4.350 0.001 0.000 0.311 120 T C -1.721 173.021 174.700 0.071 0.000 1.307 120 T CA -0.834 61.305 62.100 0.066 0.000 1.019 120 T CB 0.992 69.904 68.868 0.073 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.663 124.271 120.570 0.064 0.000 2.439 121 I HA 0.521 4.692 4.170 0.001 0.000 0.285 121 I C -1.188 174.973 176.117 0.072 0.000 1.021 121 I CA -0.947 60.392 61.300 0.064 0.000 1.091 121 I CB 1.859 39.883 38.000 0.041 0.000 1.242 121 I HN 0.405 nan 8.210 nan 0.000 0.439 122 L N 7.205 128.488 121.223 0.099 0.000 2.341 122 L HA 0.601 4.942 4.340 0.001 0.000 0.278 122 L C -0.576 176.353 176.870 0.097 0.000 1.005 122 L CA -0.195 54.716 54.840 0.119 0.000 0.818 122 L CB 1.556 43.728 42.059 0.188 0.000 1.259 122 L HN 0.591 nan 8.230 nan 0.000 0.418 123 R N 4.732 125.284 120.500 0.085 0.000 2.480 123 R HA 0.614 4.955 4.340 0.001 0.000 0.306 123 R C -1.753 174.627 176.300 0.133 0.000 0.958 123 R CA -0.563 55.563 56.100 0.044 0.000 0.861 123 R CB 1.131 31.438 30.300 0.012 0.000 1.171 123 R HN 0.668 nan 8.270 nan 0.000 0.445 124 F N 0.931 120.854 119.950 -0.044 0.000 2.588 124 F HA 0.528 5.055 4.527 0.000 0.000 0.314 124 F C -1.130 174.625 175.800 -0.074 0.000 1.069 124 F CA -1.261 56.703 58.000 -0.060 0.000 0.931 124 F CB 1.289 40.187 39.000 -0.170 0.000 1.260 124 F HN 0.270 nan 8.300 nan 0.000 0.465 125 K N 2.193 122.615 120.400 0.037 0.000 2.258 125 K HA 0.659 4.979 4.320 0.001 0.000 0.284 125 K C -0.461 176.052 176.600 -0.146 0.000 1.051 125 K CA -0.574 55.512 56.287 -0.336 0.000 0.923 125 K CB 1.161 33.471 32.500 -0.318 0.000 1.046 125 K HN 0.926 nan 8.250 nan 0.000 0.474 126 A N 3.955 126.594 122.820 -0.301 0.000 3.004 126 A HA 0.074 4.394 4.320 0.001 0.000 0.286 126 A C 1.026 178.548 177.584 -0.103 0.000 1.632 126 A CA -0.339 51.622 52.037 -0.127 0.000 1.339 126 A CB -0.627 18.269 19.000 -0.174 0.000 1.136 126 A HN 0.925 nan 8.150 nan 0.000 0.577 127 T N -1.313 113.197 114.554 -0.072 0.000 3.055 127 T HA 0.090 4.441 4.350 0.001 0.000 0.265 127 T C 0.635 175.339 174.700 0.007 0.000 1.111 127 T CA 0.841 62.912 62.100 -0.048 0.000 1.118 127 T CB -0.167 68.679 68.868 -0.036 0.000 0.909 127 T HN 0.506 nan 8.240 nan 0.000 0.501 128 K N 2.634 123.051 120.400 0.028 0.000 2.376 128 K HA 0.445 4.765 4.320 0.001 0.000 0.257 128 K C -3.043 173.701 176.600 0.241 0.000 0.939 128 K CA -2.474 53.894 56.287 0.136 0.000 0.809 128 K CB 2.169 34.791 32.500 0.204 0.000 1.121 128 K HN 0.085 nan 8.250 nan 0.000 0.425 129 P HA 0.270 nan 4.420 nan 0.000 0.280 129 P C -0.234 177.111 177.300 0.075 0.000 1.244 129 P CA 0.002 63.254 63.100 0.254 0.000 0.784 129 P CB 1.498 33.364 31.700 0.276 0.000 0.913 130 G N 1.124 109.855 108.800 -0.116 0.000 2.341 130 G HA2 0.338 4.298 3.960 0.001 0.000 0.293 130 G HA3 0.338 4.298 3.960 0.001 0.000 0.293 130 G C -1.142 173.373 174.900 -0.642 0.000 1.298 130 G CA -0.415 44.037 45.100 -1.081 0.000 0.868 130 G HN 0.477 nan 8.290 nan 0.000 0.540 131 V N -2.017 117.414 119.914 -0.805 0.000 2.539 131 V HA 0.915 5.036 4.120 0.001 0.000 0.292 131 V C -0.575 175.243 176.094 -0.461 0.000 1.045 131 V CA -0.891 61.200 62.300 -0.349 0.000 0.945 131 V CB 0.895 32.590 31.823 -0.212 0.000 0.993 131 V HN 0.729 nan 8.190 nan 0.000 0.464 132 F N 1.595 121.508 119.950 -0.061 0.000 2.578 132 F HA 0.613 5.141 4.527 0.001 0.000 0.311 132 F C 0.101 175.889 175.800 -0.020 0.000 1.094 132 F CA -0.989 57.018 58.000 0.012 0.000 0.923 132 F CB 2.224 41.269 39.000 0.074 0.000 1.230 132 F HN 0.420 nan 8.300 nan 0.000 0.450 133 V N 3.033 123.015 119.914 0.113 0.000 2.843 133 V HA 0.031 4.151 4.120 0.001 0.000 0.305 133 V C -0.655 175.316 176.094 -0.206 0.000 1.065 133 V CA 0.048 62.260 62.300 -0.146 0.000 1.116 133 V CB 0.381 32.043 31.823 -0.268 0.000 0.968 133 V HN 0.636 nan 8.190 nan 0.000 0.487 134 Y N 2.953 123.094 120.300 -0.264 0.000 2.536 134 Y HA 0.874 5.425 4.550 0.001 0.000 0.347 134 Y C -0.538 175.193 175.900 -0.281 0.000 1.000 134 Y CA -1.489 56.338 58.100 -0.455 0.000 1.051 134 Y CB 1.506 39.510 38.460 -0.760 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.093 118.936 119.070 -0.069 0.000 3.037 135 H HA 0.480 5.037 4.556 0.001 0.000 0.336 135 H C -1.514 173.954 175.328 0.232 0.000 1.323 135 H CA -1.490 54.626 56.048 0.115 0.000 1.159 135 H CB 0.697 30.474 29.762 0.024 0.000 1.882 135 H HN 1.141 nan 8.280 nan 0.000 0.535 136 C N 1.971 121.583 119.300 0.521 0.000 2.657 136 C HA 0.769 5.230 4.460 0.001 0.000 0.404 136 C C 0.689 175.876 174.990 0.327 0.000 1.291 136 C CA 0.705 59.936 59.018 0.354 0.000 2.218 136 C CB -0.963 26.949 27.740 0.288 0.000 2.687 136 C HN 1.024 nan 8.230 nan 0.000 0.634 137 A N 6.200 129.110 122.820 0.150 0.000 3.277 137 A HA 0.517 4.838 4.320 0.001 0.000 0.281 137 A C -2.966 174.619 177.584 0.002 0.000 1.179 137 A CA -0.663 51.453 52.037 0.133 0.000 0.879 137 A CB 0.257 19.378 19.000 0.202 0.000 1.374 137 A HN 0.704 nan 8.150 nan 0.000 0.590 138 P HA 0.377 nan 4.420 nan 0.000 0.276 138 P C -2.688 174.577 177.300 -0.058 0.000 1.243 138 P CA -1.132 61.876 63.100 -0.154 0.000 0.768 138 P CB 0.263 31.745 31.700 -0.362 0.000 0.856 139 P HA -0.026 nan 4.420 nan 0.000 0.261 139 P C 1.176 178.483 177.300 0.011 0.000 1.173 139 P CA 1.529 64.633 63.100 0.007 0.000 0.760 139 P CB 0.000 31.703 31.700 0.004 0.000 0.783 140 G N 2.986 111.807 108.800 0.035 0.000 2.205 140 G HA2 -0.263 3.698 3.960 0.001 0.000 0.261 140 G HA3 -0.263 3.698 3.960 0.001 0.000 0.261 140 G C 0.492 175.446 174.900 0.090 0.000 0.980 140 G CA 0.098 45.226 45.100 0.047 0.000 0.632 140 G HN 0.498 nan 8.290 nan 0.000 0.533 141 M N 0.733 120.400 119.600 0.113 0.000 2.848 141 M HA 0.316 4.796 4.480 0.001 0.000 0.420 141 M C 1.786 178.258 176.300 0.288 0.000 1.304 141 M CA -0.048 55.407 55.300 0.258 0.000 0.844 141 M CB 0.433 33.213 32.600 0.300 0.000 1.451 141 M HN 0.044 nan 8.290 nan 0.000 0.511 142 V N 2.372 122.396 119.914 0.184 0.000 2.223 142 V HA -0.140 3.981 4.120 0.001 0.000 0.244 142 V C -0.294 175.926 176.094 0.210 0.000 1.045 142 V CA 2.178 64.579 62.300 0.169 0.000 1.000 142 V CB -1.778 30.127 31.823 0.137 0.000 0.635 142 V HN 0.258 nan 8.190 nan 0.000 0.445 143 P HA -0.202 nan 4.420 nan 0.000 0.218 143 P C 1.435 178.881 177.300 0.243 0.000 1.149 143 P CA 1.653 64.838 63.100 0.142 0.000 0.817 143 P CB -0.196 31.548 31.700 0.073 0.000 0.785 144 W N 1.300 122.690 121.300 0.150 0.000 2.335 144 W HA -0.183 4.477 4.660 0.001 0.000 0.311 144 W C 2.484 179.119 176.519 0.195 0.000 1.213 144 W CA 1.667 59.122 57.345 0.182 0.000 1.274 144 W CB -1.315 28.330 29.460 0.309 0.000 1.148 144 W HN 0.111 nan 8.180 nan 0.000 0.498 145 H N -1.413 117.664 119.070 0.012 0.000 2.357 145 H HA -0.133 4.423 4.556 0.001 0.000 0.301 145 H C 2.179 177.480 175.328 -0.046 0.000 1.082 145 H CA 1.971 57.944 56.048 -0.125 0.000 1.342 145 H CB -0.464 29.304 29.762 0.010 0.000 1.389 145 H HN 0.009 nan 8.280 nan 0.000 0.511 146 V N 1.297 121.302 119.914 0.151 0.000 2.295 146 V HA -0.194 3.926 4.120 0.001 0.000 0.246 146 V C 2.697 178.820 176.094 0.048 0.000 1.049 146 V CA 1.717 64.060 62.300 0.072 0.000 1.024 146 V CB -0.513 31.291 31.823 -0.033 0.000 0.648 146 V HN 0.390 nan 8.190 nan 0.000 0.447 147 V N -2.725 117.241 119.914 0.087 0.000 3.573 147 V HA 0.112 4.232 4.120 0.001 0.000 0.270 147 V C 1.611 177.847 176.094 0.238 0.000 1.221 147 V CA 1.339 63.736 62.300 0.163 0.000 1.163 147 V CB -0.153 31.841 31.823 0.286 0.000 0.847 147 V HN 0.416 nan 8.190 nan 0.000 0.468 148 S N 0.953 116.693 115.700 0.066 0.000 2.634 148 S HA 0.460 4.931 4.470 0.001 0.000 0.221 148 S C 1.597 176.267 174.600 0.117 0.000 0.952 148 S CA 0.673 58.891 58.200 0.030 0.000 0.930 148 S CB 0.141 63.128 63.200 -0.355 0.000 0.780 148 S HN 1.346 nan 8.310 nan 0.000 0.498 149 G N 1.581 110.458 108.800 0.129 0.000 2.157 149 G HA2 -0.264 3.697 3.960 0.001 0.000 0.239 149 G HA3 -0.264 3.697 3.960 0.001 0.000 0.239 149 G C 0.221 175.151 174.900 0.051 0.000 0.982 149 G CA 0.072 45.227 45.100 0.092 0.000 0.650 149 G HN 0.497 nan 8.290 nan 0.000 0.527 150 M N 1.635 121.253 119.600 0.030 0.000 3.586 150 M HA 0.399 4.880 4.480 0.001 0.000 0.225 150 M C 0.336 176.827 176.300 0.319 0.000 1.428 150 M CA 0.227 55.555 55.300 0.046 0.000 1.613 150 M CB -0.687 31.856 32.600 -0.096 0.000 1.063 150 M HN 0.580 nan 8.290 nan 0.000 0.593 151 N N -0.243 118.626 118.700 0.283 0.000 2.710 151 N HA 0.878 5.618 4.740 0.001 0.000 0.257 151 N C -0.777 174.618 175.510 -0.191 0.000 1.327 151 N CA -0.862 52.242 53.050 0.091 0.000 0.861 151 N CB 1.410 39.906 38.487 0.016 0.000 1.532 151 N HN 0.164 nan 8.380 nan 0.000 0.499 152 G N -0.827 107.477 108.800 -0.827 0.000 2.793 152 G HA2 0.884 4.844 3.960 0.001 0.000 0.248 152 G HA3 0.884 4.844 3.960 0.001 0.000 0.248 152 G C -1.776 172.582 174.900 -0.904 0.000 1.198 152 G CA -0.279 44.316 45.100 -0.842 0.000 0.865 152 G HN 1.066 nan 8.290 nan 0.000 0.534 153 A N -0.976 121.401 122.820 -0.737 0.000 2.609 153 A HA 0.815 5.136 4.320 0.001 0.000 0.291 153 A C -1.060 176.485 177.584 -0.065 0.000 1.096 153 A CA -0.161 51.660 52.037 -0.361 0.000 0.684 153 A CB 1.242 20.005 19.000 -0.394 0.000 1.282 153 A HN 1.905 nan 8.150 nan 0.000 0.412 154 I N -1.664 118.955 120.570 0.083 0.000 2.892 154 I HA 0.861 5.031 4.170 0.001 0.000 0.306 154 I C -0.761 175.384 176.117 0.045 0.000 1.078 154 I CA -1.166 60.178 61.300 0.073 0.000 1.032 154 I CB 2.212 40.319 38.000 0.179 0.000 1.229 154 I HN 0.790 nan 8.210 nan 0.000 0.435 155 M N 4.990 124.587 119.600 -0.005 0.000 2.190 155 M HA 0.543 5.023 4.480 0.001 0.000 0.312 155 M C -1.877 174.458 176.300 0.058 0.000 0.990 155 M CA -0.681 54.636 55.300 0.028 0.000 0.927 155 M CB 1.780 34.350 32.600 -0.050 0.000 1.571 155 M HN 0.539 nan 8.290 nan 0.000 0.427 156 V N 6.801 126.812 119.914 0.161 0.000 2.294 156 V HA 0.340 4.460 4.120 0.001 0.000 0.272 156 V C -0.054 176.150 176.094 0.184 0.000 1.027 156 V CA -0.571 61.805 62.300 0.127 0.000 0.823 156 V CB 0.755 32.682 31.823 0.175 0.000 1.030 156 V HN 0.826 nan 8.190 nan 0.000 0.457 157 L N 7.266 128.480 121.223 -0.014 0.000 2.417 157 L HA 0.374 4.714 4.340 0.001 0.000 0.268 157 L C -2.084 174.830 176.870 0.073 0.000 1.158 157 L CA -1.604 53.210 54.840 -0.043 0.000 0.819 157 L CB 1.109 42.986 42.059 -0.305 0.000 1.112 157 L HN 0.375 nan 8.230 nan 0.000 0.458 158 P HA 0.084 nan 4.420 nan 0.000 0.269 158 P C -0.031 177.385 177.300 0.192 0.000 1.215 158 P CA -0.176 62.998 63.100 0.123 0.000 0.780 158 P CB 0.491 32.239 31.700 0.079 0.000 0.898 159 R N 1.435 122.035 120.500 0.166 0.000 2.152 159 R HA -0.110 4.231 4.340 0.001 0.000 0.232 159 R C 0.859 177.209 176.300 0.084 0.000 1.117 159 R CA 1.086 57.263 56.100 0.129 0.000 0.981 159 R CB -0.172 30.156 30.300 0.046 0.000 0.870 159 R HN 0.521 nan 8.270 nan 0.000 0.451 160 E N 0.369 120.631 120.200 0.104 0.000 2.403 160 E HA 0.134 4.485 4.350 0.001 0.000 0.188 160 E C 0.781 177.440 176.600 0.099 0.000 1.056 160 E CA 0.266 56.739 56.400 0.121 0.000 0.892 160 E CB 0.259 30.068 29.700 0.182 0.000 1.049 160 E HN 0.419 nan 8.360 nan 0.000 0.465 161 G N 0.902 109.733 108.800 0.052 0.000 2.698 161 G HA2 -0.299 3.662 3.960 0.001 0.000 0.233 161 G HA3 -0.299 3.662 3.960 0.001 0.000 0.233 161 G C -0.207 174.565 174.900 -0.214 0.000 1.352 161 G CA -0.425 44.624 45.100 -0.085 0.000 0.879 161 G HN 0.213 nan 8.290 nan 0.000 0.567 162 L N 0.539 121.544 121.223 -0.363 0.000 2.395 162 L HA 0.638 4.979 4.340 0.001 0.000 0.269 162 L C 0.626 177.180 176.870 -0.527 0.000 1.133 162 L CA -0.445 54.136 54.840 -0.433 0.000 0.812 162 L CB 1.050 42.846 42.059 -0.439 0.000 1.125 162 L HN 0.694 nan 8.230 nan 0.000 0.452 163 H N -1.137 117.871 119.070 -0.104 0.000 2.928 163 H HA 0.289 4.846 4.556 0.001 0.000 0.371 163 H C -0.838 174.475 175.328 -0.025 0.000 1.186 163 H CA -0.951 55.048 56.048 -0.083 0.000 1.134 163 H CB 1.364 31.098 29.762 -0.047 0.000 1.824 163 H HN 0.623 nan 8.280 nan 0.000 0.554 164 D N -0.093 120.276 120.400 -0.052 0.000 2.398 164 D HA 0.087 4.727 4.640 0.001 0.000 0.264 164 D C 1.564 177.892 176.300 0.047 0.000 1.263 164 D CA -0.208 53.720 54.000 -0.120 0.000 1.037 164 D CB 0.030 40.683 40.800 -0.245 0.000 1.101 164 D HN 0.670 nan 8.370 nan 0.000 0.551 165 G N -1.222 107.602 108.800 0.040 0.000 2.559 165 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 165 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 165 G C 0.869 175.793 174.900 0.039 0.000 1.126 165 G CA 0.381 45.513 45.100 0.053 0.000 0.778 165 G HN 0.426 nan 8.290 nan 0.000 0.543 166 K N -0.603 119.815 120.400 0.029 0.000 2.478 166 K HA 0.411 4.731 4.320 0.001 0.000 0.205 166 K C 1.265 177.870 176.600 0.008 0.000 1.033 166 K CA 0.365 56.661 56.287 0.016 0.000 1.091 166 K CB 0.881 33.390 32.500 0.015 0.000 0.844 166 K HN 0.151 nan 8.250 nan 0.000 0.507 167 G N 1.205 110.014 108.800 0.015 0.000 2.179 167 G HA2 -0.358 3.602 3.960 0.001 0.000 0.260 167 G HA3 -0.358 3.602 3.960 0.001 0.000 0.260 167 G C -0.028 174.931 174.900 0.097 0.000 0.977 167 G CA 0.137 45.228 45.100 -0.014 0.000 0.641 167 G HN 0.298 nan 8.290 nan 0.000 0.533 168 K N 1.159 121.604 120.400 0.074 0.000 2.368 168 K HA 0.614 4.935 4.320 0.001 0.000 0.282 168 K C 1.045 177.656 176.600 0.019 0.000 1.035 168 K CA 0.122 56.437 56.287 0.046 0.000 0.973 168 K CB 0.428 32.914 32.500 -0.023 0.000 0.957 168 K HN 0.592 nan 8.250 nan 0.000 0.474 169 A N 4.772 127.576 122.820 -0.027 0.000 2.498 169 A HA 0.223 4.543 4.320 0.001 0.000 0.239 169 A C -0.461 176.921 177.584 -0.336 0.000 1.068 169 A CA 0.020 51.870 52.037 -0.311 0.000 0.766 169 A CB 0.048 18.903 19.000 -0.241 0.000 1.003 169 A HN 0.751 nan 8.150 nan 0.000 0.497 170 L N 2.699 123.657 121.223 -0.441 0.000 2.377 170 L HA 0.375 4.715 4.340 0.001 0.000 0.270 170 L C -0.467 176.281 176.870 -0.204 0.000 0.991 170 L CA -0.187 54.358 54.840 -0.491 0.000 0.851 170 L CB 2.038 43.598 42.059 -0.832 0.000 1.218 170 L HN 0.711 nan 8.230 nan 0.000 0.420 171 T N 1.782 116.342 114.554 0.009 0.000 2.791 171 T HA 0.437 4.788 4.350 0.001 0.000 0.288 171 T C -0.576 174.264 174.700 0.232 0.000 0.999 171 T CA -0.434 61.675 62.100 0.015 0.000 0.952 171 T CB 0.596 69.408 68.868 -0.093 0.000 0.938 171 T HN 0.292 nan 8.240 nan 0.000 0.444 172 Y N 0.850 121.295 120.300 0.241 0.000 2.307 172 Y HA 0.528 5.079 4.550 0.001 0.000 0.324 172 Y C 0.709 176.607 175.900 -0.003 0.000 1.238 172 Y CA -1.094 57.037 58.100 0.052 0.000 1.280 172 Y CB 0.590 39.025 38.460 -0.042 0.000 1.248 172 Y HN 0.414 nan 8.280 nan 0.000 0.508 173 D N 1.069 121.543 120.400 0.123 0.000 2.216 173 D HA 0.040 4.681 4.640 0.001 0.000 0.208 173 D C -0.148 176.223 176.300 0.119 0.000 0.960 173 D CA 1.070 55.112 54.000 0.071 0.000 0.861 173 D CB 0.325 41.154 40.800 0.048 0.000 0.985 173 D HN 0.565 nan 8.370 nan 0.000 0.493 174 K N 0.233 120.722 120.400 0.149 0.000 2.435 174 K HA 0.609 4.929 4.320 0.001 0.000 0.251 174 K C -0.875 175.702 176.600 -0.039 0.000 0.954 174 K CA -0.671 55.636 56.287 0.033 0.000 0.820 174 K CB 3.309 35.788 32.500 -0.036 0.000 1.292 174 K HN -0.102 nan 8.250 nan 0.000 0.436 175 I N 1.636 122.078 120.570 -0.213 0.000 2.582 175 I HA 0.444 4.614 4.170 0.001 0.000 0.292 175 I C -1.817 174.070 176.117 -0.385 0.000 1.066 175 I CA -0.757 60.358 61.300 -0.308 0.000 1.053 175 I CB 1.269 39.064 38.000 -0.342 0.000 1.241 175 I HN 0.572 nan 8.210 nan 0.000 0.421 176 Y N 6.000 126.279 120.300 -0.034 0.000 2.536 176 Y HA 0.433 4.984 4.550 0.001 0.000 0.347 176 Y C -1.184 174.712 175.900 -0.007 0.000 1.000 176 Y CA -0.578 57.485 58.100 -0.062 0.000 1.051 176 Y CB 1.839 40.214 38.460 -0.143 0.000 1.259 176 Y HN 0.432 nan 8.280 nan 0.000 0.468 177 Y N 2.309 122.615 120.300 0.010 0.000 2.345 177 Y HA 0.668 5.219 4.550 0.001 0.000 0.331 177 Y C -1.512 174.300 175.900 -0.147 0.000 0.959 177 Y CA -1.831 56.232 58.100 -0.061 0.000 1.204 177 Y CB 0.800 39.233 38.460 -0.045 0.000 1.135 177 Y HN 0.353 nan 8.280 nan 0.000 0.477 178 V N 6.452 126.085 119.914 -0.469 0.000 2.333 178 V HA 0.551 4.671 4.120 0.001 0.000 0.274 178 V C 0.542 176.071 176.094 -0.942 0.000 1.028 178 V CA -0.402 61.438 62.300 -0.767 0.000 0.851 178 V CB 1.049 32.386 31.823 -0.810 0.000 1.000 178 V HN 0.989 nan 8.190 nan 0.000 0.456 179 G N 3.585 111.814 108.800 -0.953 0.000 2.319 179 G HA2 0.535 4.495 3.960 0.001 0.000 0.308 179 G HA3 0.535 4.495 3.960 0.001 0.000 0.308 179 G C -0.528 174.212 174.900 -0.266 0.000 1.117 179 G CA -0.323 44.431 45.100 -0.578 0.000 0.903 179 G HN 0.715 nan 8.290 nan 0.000 0.436 180 E N 1.391 121.524 120.200 -0.112 0.000 2.175 180 E HA 0.441 4.791 4.350 0.001 0.000 0.278 180 E C -0.776 175.784 176.600 -0.067 0.000 0.969 180 E CA -0.694 55.759 56.400 0.088 0.000 0.796 180 E CB 1.282 31.184 29.700 0.336 0.000 1.104 180 E HN 0.336 nan 8.360 nan 0.000 0.395 181 Q N 3.525 123.208 119.800 -0.195 0.000 2.321 181 Q HA 0.203 4.543 4.340 0.001 0.000 0.270 181 Q C -1.794 173.900 176.000 -0.511 0.000 1.032 181 Q CA -0.831 54.716 55.803 -0.427 0.000 0.784 181 Q CB 1.332 29.635 28.738 -0.724 0.000 1.264 181 Q HN 0.556 nan 8.270 nan 0.000 0.448 182 D N 3.276 123.447 120.400 -0.382 0.000 2.249 182 D HA 0.301 4.942 4.640 0.001 0.000 0.246 182 D C -0.773 175.282 176.300 -0.408 0.000 1.114 182 D CA -0.110 53.685 54.000 -0.342 0.000 0.854 182 D CB 0.453 41.175 40.800 -0.129 0.000 1.132 182 D HN 0.205 nan 8.370 nan 0.000 0.461 183 F N 0.918 120.694 119.950 -0.290 0.000 2.538 183 F HA 0.375 4.902 4.527 0.001 0.000 0.325 183 F C -0.413 175.117 175.800 -0.451 0.000 1.066 183 F CA -1.171 56.710 58.000 -0.198 0.000 0.946 183 F CB 1.541 40.451 39.000 -0.150 0.000 1.199 183 F HN 0.198 nan 8.300 nan 0.000 0.473 184 Y N 1.397 121.882 120.300 0.308 0.000 2.662 184 Y HA 0.475 5.026 4.550 0.001 0.000 0.358 184 Y C -0.652 175.367 175.900 0.198 0.000 1.041 184 Y CA -0.919 57.311 58.100 0.216 0.000 1.184 184 Y CB 0.953 39.511 38.460 0.163 0.000 1.114 184 Y HN 0.135 nan 8.280 nan 0.000 0.650 185 V N 4.052 124.136 119.914 0.282 0.000 2.406 185 V HA 0.321 4.441 4.120 0.001 0.000 0.272 185 V C -2.146 174.180 176.094 0.387 0.000 1.043 185 V CA -2.359 60.097 62.300 0.259 0.000 0.915 185 V CB 1.069 32.917 31.823 0.042 0.000 0.988 185 V HN 0.367 nan 8.190 nan 0.000 0.466 186 P HA 0.221 nan 4.420 nan 0.000 0.267 186 P C -0.390 177.081 177.300 0.285 0.000 1.200 186 P CA 0.073 63.349 63.100 0.293 0.000 0.772 186 P CB 0.564 32.456 31.700 0.321 0.000 0.855 187 R N 1.364 121.950 120.500 0.144 0.000 2.778 187 R HA 0.390 4.730 4.340 0.001 0.000 0.277 187 R C 0.114 176.417 176.300 0.006 0.000 0.977 187 R CA -0.783 55.322 56.100 0.009 0.000 0.950 187 R CB 0.998 31.229 30.300 -0.116 0.000 1.165 187 R HN 0.494 nan 8.270 nan 0.000 0.474 188 D N 0.098 120.478 120.400 -0.032 0.000 2.478 188 D HA 0.010 4.650 4.640 0.001 0.000 0.274 188 D C 0.497 176.775 176.300 -0.037 0.000 1.234 188 D CA -0.373 53.610 54.000 -0.027 0.000 1.069 188 D CB 0.483 41.262 40.800 -0.035 0.000 1.113 188 D HN 0.281 nan 8.370 nan 0.000 0.571 189 E N -0.728 119.455 120.200 -0.029 0.000 2.265 189 E HA -0.135 4.216 4.350 0.001 0.000 0.196 189 E C 0.813 177.390 176.600 -0.038 0.000 0.996 189 E CA 0.856 57.239 56.400 -0.028 0.000 0.832 189 E CB -0.539 29.149 29.700 -0.020 0.000 0.756 189 E HN 0.538 nan 8.360 nan 0.000 0.491 190 N N -0.661 118.011 118.700 -0.047 0.000 2.270 190 N HA 0.131 4.872 4.740 0.001 0.000 0.198 190 N C 0.793 176.255 175.510 -0.080 0.000 1.117 190 N CA 0.416 53.434 53.050 -0.053 0.000 0.845 190 N CB 0.953 39.413 38.487 -0.045 0.000 0.980 190 N HN 0.153 nan 8.380 nan 0.000 0.486 191 G N 1.459 110.197 108.800 -0.103 0.000 2.143 191 G HA2 -0.336 3.625 3.960 0.001 0.000 0.248 191 G HA3 -0.336 3.625 3.960 0.001 0.000 0.248 191 G C 0.026 174.767 174.900 -0.265 0.000 0.991 191 G CA -0.044 44.954 45.100 -0.169 0.000 0.689 191 G HN 0.372 nan 8.290 nan 0.000 0.522 192 K N 0.251 120.538 120.400 -0.189 0.000 2.234 192 K HA 0.480 4.800 4.320 0.001 0.000 0.282 192 K C 0.107 176.607 176.600 -0.167 0.000 1.039 192 K CA -0.808 55.376 56.287 -0.172 0.000 0.928 192 K CB 0.353 32.810 32.500 -0.071 0.000 1.039 192 K HN 0.171 nan 8.250 nan 0.000 0.470 193 Y N 3.081 123.393 120.300 0.021 0.000 2.620 193 Y HA -0.033 4.518 4.550 0.001 0.000 0.330 193 Y C 0.694 176.591 175.900 -0.005 0.000 1.186 193 Y CA 0.226 58.348 58.100 0.036 0.000 1.467 193 Y CB 0.559 39.055 38.460 0.060 0.000 1.262 193 Y HN 0.355 nan 8.280 nan 0.000 0.550 194 K N 3.988 124.485 120.400 0.162 0.000 2.185 194 K HA 0.300 4.620 4.320 0.001 0.000 0.271 194 K C -0.523 175.997 176.600 -0.133 0.000 1.013 194 K CA -0.662 55.589 56.287 -0.061 0.000 0.943 194 K CB 0.784 33.201 32.500 -0.139 0.000 0.998 194 K HN 0.515 nan 8.250 nan 0.000 0.468 195 K N 2.009 122.218 120.400 -0.318 0.000 2.259 195 K HA 0.396 4.716 4.320 0.001 0.000 0.249 195 K C -1.168 175.168 176.600 -0.440 0.000 0.942 195 K CA -0.743 55.421 56.287 -0.205 0.000 0.816 195 K CB 1.322 33.777 32.500 -0.074 0.000 1.155 195 K HN 0.400 nan 8.250 nan 0.000 0.428 196 Y N -0.111 120.288 120.300 0.166 0.000 2.576 196 Y HA 0.206 4.757 4.550 0.001 0.000 0.346 196 Y C 0.706 176.749 175.900 0.238 0.000 1.018 196 Y CA -0.897 57.297 58.100 0.156 0.000 1.050 196 Y CB 1.693 40.204 38.460 0.085 0.000 1.280 196 Y HN 0.501 nan 8.280 nan 0.000 0.474 197 E N 0.733 121.102 120.200 0.282 0.000 2.501 197 E HA 0.461 4.811 4.350 0.001 0.000 0.201 197 E C -0.570 176.136 176.600 0.177 0.000 1.016 197 E CA -0.024 56.506 56.400 0.217 0.000 0.920 197 E CB 0.883 30.657 29.700 0.124 0.000 1.023 197 E HN 0.569 nan 8.360 nan 0.000 0.474 198 A N 0.592 123.435 122.820 0.038 0.000 2.589 198 A HA 0.522 4.842 4.320 0.001 0.000 0.296 198 A C -2.394 174.909 177.584 -0.468 0.000 1.062 198 A CA -1.138 50.841 52.037 -0.097 0.000 0.686 198 A CB 1.313 20.308 19.000 -0.008 0.000 1.282 198 A HN -0.223 nan 8.150 nan 0.000 0.404 199 P HA -0.061 nan 4.420 nan 0.000 0.215 199 P C 1.706 179.044 177.300 0.062 0.000 1.153 199 P CA 2.140 65.086 63.100 -0.257 0.000 0.853 199 P CB 0.182 31.877 31.700 -0.008 0.000 0.788 200 G N 0.048 108.898 108.800 0.084 0.000 2.450 200 G HA2 -0.256 3.704 3.960 0.001 0.000 0.220 200 G HA3 -0.256 3.704 3.960 0.001 0.000 0.220 200 G C 1.091 175.955 174.900 -0.061 0.000 1.130 200 G CA 0.905 46.029 45.100 0.040 0.000 0.760 200 G HN 0.180 nan 8.290 nan 0.000 0.557 201 D N 0.907 121.254 120.400 -0.088 0.000 2.178 201 D HA -0.018 4.623 4.640 0.001 0.000 0.201 201 D C 2.601 178.728 176.300 -0.287 0.000 0.980 201 D CA 1.172 55.127 54.000 -0.075 0.000 0.842 201 D CB -0.252 40.585 40.800 0.063 0.000 0.948 201 D HN 0.370 nan 8.370 nan 0.000 0.472 202 A N -0.641 121.860 122.820 -0.532 0.000 2.178 202 A HA -0.033 4.287 4.320 0.001 0.000 0.211 202 A C 1.878 179.228 177.584 -0.390 0.000 1.157 202 A CA 0.095 51.584 52.037 -0.912 0.000 0.780 202 A CB -0.623 17.891 19.000 -0.810 0.000 0.828 202 A HN 0.277 nan 8.150 nan 0.000 0.476 203 Y N 0.837 120.878 120.300 -0.431 0.000 2.030 203 Y HA -0.323 4.227 4.550 0.001 0.000 0.274 203 Y C 2.357 177.974 175.900 -0.472 0.000 1.153 203 Y CA 2.573 60.250 58.100 -0.706 0.000 1.115 203 Y CB -0.212 37.671 38.460 -0.962 0.000 0.969 203 Y HN 0.462 nan 8.280 nan 0.000 0.488 204 E N -0.270 119.724 120.200 -0.342 0.000 2.058 204 E HA -0.263 4.087 4.350 0.001 0.000 0.194 204 E C 1.747 178.189 176.600 -0.263 0.000 0.997 204 E CA 1.712 57.924 56.400 -0.312 0.000 0.801 204 E CB -0.174 29.465 29.700 -0.101 0.000 0.746 204 E HN 0.560 nan 8.360 nan 0.000 0.450 205 D N -0.492 119.809 120.400 -0.164 0.000 2.144 205 D HA -0.112 4.529 4.640 0.001 0.000 0.199 205 D C 1.924 178.185 176.300 -0.065 0.000 0.984 205 D CA 1.455 55.422 54.000 -0.054 0.000 0.834 205 D CB -0.452 40.397 40.800 0.081 0.000 0.955 205 D HN 0.185 nan 8.370 nan 0.000 0.465 206 T N 0.412 114.885 114.554 -0.134 0.000 2.777 206 T HA -0.072 4.279 4.350 0.001 0.000 0.266 206 T C 2.259 176.885 174.700 -0.123 0.000 1.040 206 T CA 0.559 62.635 62.100 -0.041 0.000 1.141 206 T CB -0.292 68.609 68.868 0.055 0.000 0.868 206 T HN -0.030 nan 8.240 nan 0.000 0.444 207 V N 1.676 121.377 119.914 -0.356 0.000 2.392 207 V HA -0.197 3.923 4.120 0.001 0.000 0.249 207 V C 2.520 178.495 176.094 -0.197 0.000 1.059 207 V CA 1.647 63.730 62.300 -0.361 0.000 1.051 207 V CB -0.540 30.917 31.823 -0.610 0.000 0.658 207 V HN 0.454 nan 8.190 nan 0.000 0.455 208 K N -0.071 120.240 120.400 -0.148 0.000 2.063 208 K HA -0.172 4.148 4.320 0.001 0.000 0.208 208 K C 2.005 178.595 176.600 -0.016 0.000 1.048 208 K CA 1.805 58.050 56.287 -0.070 0.000 0.928 208 K CB -0.147 32.327 32.500 -0.043 0.000 0.713 208 K HN 0.376 nan 8.250 nan 0.000 0.442 209 V N 1.310 121.242 119.914 0.029 0.000 2.358 209 V HA -0.249 3.872 4.120 0.001 0.000 0.246 209 V C 2.338 178.497 176.094 0.110 0.000 1.047 209 V CA 1.780 64.156 62.300 0.127 0.000 1.035 209 V CB -0.414 31.550 31.823 0.235 0.000 0.658 209 V HN 0.364 nan 8.190 nan 0.000 0.452 210 M N -0.362 119.193 119.600 -0.075 0.000 2.108 210 M HA -0.199 4.281 4.480 0.001 0.000 0.261 210 M C 2.356 178.522 176.300 -0.224 0.000 1.066 210 M CA 1.898 56.944 55.300 -0.424 0.000 1.107 210 M CB -0.495 31.845 32.600 -0.434 0.000 1.356 210 M HN 0.177 nan 8.290 nan 0.000 0.406 211 R N -0.262 120.170 120.500 -0.113 0.000 2.237 211 R HA -0.077 4.264 4.340 0.001 0.000 0.219 211 R C 2.153 178.445 176.300 -0.014 0.000 1.080 211 R CA 1.627 57.688 56.100 -0.064 0.000 0.995 211 R CB -0.674 29.592 30.300 -0.057 0.000 0.875 211 R HN 0.535 nan 8.270 nan 0.000 0.462 212 T N -1.433 113.136 114.554 0.024 0.000 3.085 212 T HA 0.037 4.387 4.350 0.001 0.000 0.263 212 T C 1.121 175.872 174.700 0.085 0.000 1.127 212 T CA 0.256 62.391 62.100 0.059 0.000 1.103 212 T CB -0.207 68.713 68.868 0.086 0.000 0.921 212 T HN 0.290 nan 8.240 nan 0.000 0.510 213 L N 0.274 121.553 121.223 0.094 0.000 4.179 213 L HA -0.145 4.196 4.340 0.001 0.000 0.418 213 L C -0.444 176.561 176.870 0.225 0.000 1.168 213 L CA 0.660 55.585 54.840 0.142 0.000 0.972 213 L CB -2.809 39.297 42.059 0.078 0.000 2.005 213 L HN 0.388 nan 8.230 nan 0.000 0.935 214 T N 0.581 115.299 114.554 0.274 0.000 2.912 214 T HA 0.422 4.772 4.350 0.001 0.000 0.326 214 T C -2.159 172.620 174.700 0.133 0.000 1.080 214 T CA -1.050 61.152 62.100 0.170 0.000 1.000 214 T CB 1.736 70.665 68.868 0.102 0.000 1.008 214 T HN -0.028 nan 8.240 nan 0.000 0.473 215 P HA 0.123 nan 4.420 nan 0.000 0.271 215 P C 1.118 178.293 177.300 -0.207 0.000 1.218 215 P CA -0.220 62.566 63.100 -0.523 0.000 0.780 215 P CB 0.781 32.138 31.700 -0.571 0.000 0.901 216 T N -1.029 113.447 114.554 -0.130 0.000 3.014 216 T HA -0.009 4.341 4.350 0.001 0.000 0.263 216 T C 0.243 174.766 174.700 -0.295 0.000 1.078 216 T CA 0.919 62.996 62.100 -0.038 0.000 1.135 216 T CB -0.546 68.454 68.868 0.220 0.000 0.895 216 T HN 0.520 nan 8.240 nan 0.000 0.480 217 H N -0.823 118.172 119.070 -0.126 0.000 2.894 217 H HA 0.703 5.259 4.556 0.001 0.000 0.367 217 H C -1.511 173.712 175.328 -0.176 0.000 1.144 217 H CA -0.868 55.115 56.048 -0.108 0.000 1.180 217 H CB 2.269 32.018 29.762 -0.021 0.000 1.758 217 H HN 0.021 nan 8.280 nan 0.000 0.541 218 V N 3.282 123.137 119.914 -0.098 0.000 2.447 218 V HA 0.528 4.648 4.120 0.001 0.000 0.292 218 V C -0.584 175.337 176.094 -0.288 0.000 1.021 218 V CA -0.760 61.414 62.300 -0.210 0.000 0.850 218 V CB 1.375 33.068 31.823 -0.217 0.000 1.005 218 V HN 0.685 nan 8.190 nan 0.000 0.426 219 V N 1.215 120.950 119.914 -0.299 0.000 3.040 219 V HA 0.776 4.896 4.120 0.001 0.000 0.312 219 V C -1.216 174.726 176.094 -0.253 0.000 1.115 219 V CA -0.860 61.251 62.300 -0.315 0.000 0.998 219 V CB 2.454 34.216 31.823 -0.101 0.000 1.042 219 V HN 0.418 nan 8.190 nan 0.000 0.433 220 F N 1.666 121.528 119.950 -0.146 0.000 2.421 220 F HA 0.578 5.106 4.527 0.001 0.000 0.337 220 F C 1.275 176.970 175.800 -0.176 0.000 1.105 220 F CA -0.750 57.137 58.000 -0.189 0.000 1.049 220 F CB 0.660 39.553 39.000 -0.179 0.000 1.139 220 F HN 0.927 nan 8.300 nan 0.000 0.479 221 N N 1.585 120.278 118.700 -0.013 0.000 2.721 221 N HA -0.237 4.504 4.740 0.001 0.000 0.249 221 N C 1.030 176.533 175.510 -0.011 0.000 1.072 221 N CA 0.841 53.852 53.050 -0.066 0.000 0.710 221 N CB -0.693 37.741 38.487 -0.089 0.000 0.993 221 N HN 1.174 nan 8.380 nan 0.000 0.547 222 G N -2.104 106.707 108.800 0.019 0.000 2.199 222 G HA2 -0.040 3.920 3.960 0.001 0.000 0.254 222 G HA3 -0.040 3.920 3.960 0.001 0.000 0.254 222 G C 0.003 174.985 174.900 0.138 0.000 0.982 222 G CA 0.843 46.015 45.100 0.120 0.000 0.632 222 G HN 1.429 nan 8.290 nan 0.000 0.529 223 A N -1.244 121.605 122.820 0.049 0.000 2.605 223 A HA 0.755 5.076 4.320 0.001 0.000 0.294 223 A C -0.162 177.404 177.584 -0.029 0.000 1.062 223 A CA 0.094 52.136 52.037 0.008 0.000 0.682 223 A CB 1.147 20.133 19.000 -0.024 0.000 1.278 223 A HN 1.453 nan 8.150 nan 0.000 0.410 224 V N 1.611 121.508 119.914 -0.029 0.000 2.557 224 V HA 0.367 4.488 4.120 0.001 0.000 0.301 224 V C 1.704 177.763 176.094 -0.059 0.000 1.026 224 V CA 2.047 64.316 62.300 -0.052 0.000 1.137 224 V CB 0.288 32.104 31.823 -0.012 0.000 0.917 224 V HN 2.458 nan 8.190 nan 0.000 0.484 225 G N 3.773 112.519 108.800 -0.089 0.000 2.168 225 G HA2 -0.262 3.699 3.960 0.001 0.000 0.263 225 G HA3 -0.262 3.699 3.960 0.001 0.000 0.263 225 G C 1.007 175.854 174.900 -0.088 0.000 0.977 225 G CA 0.635 45.678 45.100 -0.095 0.000 0.659 225 G HN 1.379 nan 8.290 nan 0.000 0.533 226 A N -0.171 122.609 122.820 -0.067 0.000 1.873 226 A HA 0.179 4.500 4.320 0.001 0.000 0.218 226 A C 1.865 179.399 177.584 -0.083 0.000 1.193 226 A CA 1.625 53.629 52.037 -0.056 0.000 0.629 226 A CB -0.257 18.721 19.000 -0.036 0.000 0.826 226 A HN 0.971 nan 8.150 nan 0.000 0.447 227 L N 1.379 122.543 121.223 -0.098 0.000 2.998 227 L HA 0.197 4.537 4.340 0.001 0.000 0.234 227 L C 0.376 177.123 176.870 -0.206 0.000 1.350 227 L CA -0.052 54.688 54.840 -0.166 0.000 1.202 227 L CB -0.935 41.005 42.059 -0.199 0.000 1.583 227 L HN 0.531 nan 8.230 nan 0.000 0.456 228 T N -4.501 109.941 114.554 -0.186 0.000 2.887 228 T HA 0.765 5.116 4.350 0.001 0.000 0.292 228 T C 0.759 175.427 174.700 -0.053 0.000 1.087 228 T CA 0.036 62.018 62.100 -0.197 0.000 1.009 228 T CB 2.533 71.189 68.868 -0.354 0.000 1.203 228 T HN 0.324 nan 8.240 nan 0.000 0.518 229 G N 2.410 111.233 108.800 0.039 0.000 2.634 229 G HA2 -0.424 3.537 3.960 0.001 0.000 0.318 229 G HA3 -0.424 3.537 3.960 0.001 0.000 0.318 229 G C 0.845 175.762 174.900 0.027 0.000 1.207 229 G CA 1.192 46.321 45.100 0.047 0.000 0.987 229 G HN 1.274 nan 8.290 nan 0.000 0.547 230 D N 0.939 121.352 120.400 0.020 0.000 2.265 230 D HA -0.067 4.574 4.640 0.001 0.000 0.208 230 D C 1.677 177.992 176.300 0.025 0.000 0.977 230 D CA 1.720 55.737 54.000 0.028 0.000 0.871 230 D CB -0.188 40.629 40.800 0.030 0.000 0.925 230 D HN 0.623 nan 8.370 nan 0.000 0.485 231 K N 0.035 120.426 120.400 -0.015 0.000 2.478 231 K HA 0.394 4.714 4.320 0.001 0.000 0.205 231 K C 0.182 176.687 176.600 -0.158 0.000 1.033 231 K CA -0.309 55.942 56.287 -0.060 0.000 1.091 231 K CB 1.424 33.883 32.500 -0.067 0.000 0.844 231 K HN 0.084 nan 8.250 nan 0.000 0.507 232 A N 1.545 124.295 122.820 -0.116 0.000 2.540 232 A HA 0.140 4.460 4.320 0.001 0.000 0.239 232 A C 0.290 177.677 177.584 -0.329 0.000 1.061 232 A CA 0.136 52.068 52.037 -0.175 0.000 0.758 232 A CB -0.045 18.942 19.000 -0.020 0.000 0.991 232 A HN 0.260 nan 8.150 nan 0.000 0.502 233 M N 1.982 121.169 119.600 -0.689 0.000 2.242 233 M HA 0.341 4.821 4.480 0.001 0.000 0.344 233 M C 0.752 176.750 176.300 -0.503 0.000 1.140 233 M CA 0.273 54.947 55.300 -1.043 0.000 1.160 233 M CB 1.045 32.300 32.600 -2.241 0.000 1.491 233 M HN 0.852 nan 8.290 nan 0.000 0.459 234 T N -0.295 114.200 114.554 -0.099 0.000 2.908 234 T HA 0.952 5.302 4.350 0.001 0.000 0.290 234 T C -0.756 174.059 174.700 0.193 0.000 1.034 234 T CA -0.850 61.305 62.100 0.092 0.000 1.010 234 T CB 2.057 70.992 68.868 0.111 0.000 1.068 234 T HN 0.877 nan 8.240 nan 0.000 0.481 235 A N 0.577 123.408 122.820 0.018 0.000 2.536 235 A HA 0.979 5.300 4.320 0.001 0.000 0.293 235 A C -1.223 176.294 177.584 -0.111 0.000 1.119 235 A CA -0.702 51.294 52.037 -0.067 0.000 0.654 235 A CB 0.829 19.642 19.000 -0.311 0.000 1.291 235 A HN 1.783 nan 8.150 nan 0.000 0.439 236 A N -0.503 122.279 122.820 -0.063 0.000 2.469 236 A HA 0.707 5.028 4.320 0.001 0.000 0.299 236 A C -0.439 177.160 177.584 0.024 0.000 1.098 236 A CA -0.499 51.530 52.037 -0.014 0.000 0.737 236 A CB 0.970 19.986 19.000 0.027 0.000 1.312 236 A HN 1.682 nan 8.150 nan 0.000 0.414 237 V N 1.407 121.357 119.914 0.060 0.000 2.644 237 V HA 0.346 4.467 4.120 0.001 0.000 0.305 237 V C 1.636 177.770 176.094 0.066 0.000 1.053 237 V CA 2.278 64.634 62.300 0.094 0.000 1.186 237 V CB 0.168 32.041 31.823 0.082 0.000 0.895 237 V HN 2.170 nan 8.190 nan 0.000 0.490 238 G N 3.590 112.424 108.800 0.057 0.000 2.234 238 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 238 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 238 G C 0.198 175.119 174.900 0.034 0.000 0.997 238 G CA 0.267 45.384 45.100 0.028 0.000 0.623 238 G HN 0.754 nan 8.290 nan 0.000 0.514 239 E N 1.169 121.410 120.200 0.068 0.000 2.354 239 E HA 0.521 4.872 4.350 0.001 0.000 0.269 239 E C 0.165 176.794 176.600 0.049 0.000 1.036 239 E CA -0.356 56.087 56.400 0.072 0.000 0.876 239 E CB 0.345 30.103 29.700 0.096 0.000 1.009 239 E HN 0.339 nan 8.360 nan 0.000 0.416 240 K N 2.587 122.980 120.400 -0.012 0.000 2.211 240 K HA 0.387 4.707 4.320 0.001 0.000 0.275 240 K C -1.220 175.251 176.600 -0.216 0.000 1.024 240 K CA -0.684 55.487 56.287 -0.193 0.000 0.887 240 K CB 1.770 34.193 32.500 -0.129 0.000 1.084 240 K HN 0.190 nan 8.250 nan 0.000 0.463 241 V N 4.142 123.860 119.914 -0.327 0.000 2.588 241 V HA 0.313 4.433 4.120 0.001 0.000 0.304 241 V C -0.963 174.958 176.094 -0.288 0.000 1.042 241 V CA -1.031 61.191 62.300 -0.129 0.000 0.877 241 V CB 1.734 33.671 31.823 0.191 0.000 0.996 241 V HN 0.567 nan 8.190 nan 0.000 0.425 242 L N 6.144 127.216 121.223 -0.252 0.000 2.282 242 L HA 0.630 4.971 4.340 0.001 0.000 0.288 242 L C -0.548 176.296 176.870 -0.043 0.000 1.033 242 L CA 0.223 54.945 54.840 -0.196 0.000 0.807 242 L CB 1.013 42.781 42.059 -0.485 0.000 1.209 242 L HN 0.550 nan 8.230 nan 0.000 0.423 243 I N 6.112 126.731 120.570 0.082 0.000 2.328 243 I HA 0.312 4.483 4.170 0.001 0.000 0.287 243 I C -0.542 175.698 176.117 0.204 0.000 1.012 243 I CA -0.756 60.629 61.300 0.142 0.000 1.195 243 I CB 1.454 39.520 38.000 0.110 0.000 1.350 243 I HN 0.231 nan 8.210 nan 0.000 0.464 244 V N 5.802 125.827 119.914 0.185 0.000 2.509 244 V HA 0.264 4.385 4.120 0.001 0.000 0.284 244 V C -0.424 175.876 176.094 0.343 0.000 1.047 244 V CA -0.363 62.083 62.300 0.243 0.000 0.952 244 V CB 1.226 33.141 31.823 0.154 0.000 0.988 244 V HN 0.656 nan 8.190 nan 0.000 0.469 245 H N 2.509 121.733 119.070 0.257 0.000 2.759 245 H HA 0.646 5.203 4.556 0.001 0.000 0.354 245 H C -0.351 175.089 175.328 0.187 0.000 1.074 245 H CA -0.214 55.958 56.048 0.206 0.000 1.226 245 H CB 1.622 31.532 29.762 0.248 0.000 1.648 245 H HN 0.799 nan 8.280 nan 0.000 0.529 246 S N 4.486 120.382 115.700 0.326 0.000 2.599 246 S HA 0.489 4.959 4.470 0.001 0.000 0.294 246 S C -1.133 173.580 174.600 0.189 0.000 1.094 246 S CA -0.954 57.395 58.200 0.248 0.000 0.931 246 S CB 2.500 65.826 63.200 0.210 0.000 1.093 246 S HN 0.611 nan 8.310 nan 0.000 0.488 247 Q N 0.370 120.233 119.800 0.105 0.000 2.334 247 Q HA 0.503 4.843 4.340 0.001 0.000 0.249 247 Q C -0.010 175.994 176.000 0.006 0.000 0.909 247 Q CA -0.352 55.479 55.803 0.046 0.000 0.823 247 Q CB 1.720 30.483 28.738 0.041 0.000 1.353 247 Q HN 0.972 nan 8.270 nan 0.000 0.433 248 A N 3.160 125.962 122.820 -0.029 0.000 2.123 248 A HA -0.013 4.307 4.320 0.001 0.000 0.214 248 A C 1.167 178.707 177.584 -0.073 0.000 1.152 248 A CA 1.461 53.460 52.037 -0.063 0.000 0.728 248 A CB 0.163 19.094 19.000 -0.116 0.000 0.814 248 A HN 0.629 nan 8.150 nan 0.000 0.464 249 N N -1.779 116.898 118.700 -0.038 0.000 2.166 249 N HA 0.147 4.888 4.740 0.001 0.000 0.222 249 N C 0.096 175.617 175.510 0.019 0.000 1.282 249 N CA -0.001 53.039 53.050 -0.016 0.000 0.890 249 N CB 0.550 39.038 38.487 0.001 0.000 1.114 249 N HN 0.333 nan 8.380 nan 0.000 0.494 250 R N 0.166 120.674 120.500 0.013 0.000 2.604 250 R HA 0.246 4.586 4.340 0.001 0.000 0.270 250 R C -1.543 174.744 176.300 -0.023 0.000 1.052 250 R CA -0.626 55.487 56.100 0.022 0.000 0.902 250 R CB 0.890 31.220 30.300 0.050 0.000 1.233 250 R HN 0.000 nan 8.270 nan 0.000 0.455 251 D N 1.237 121.621 120.400 -0.026 0.000 2.419 251 D HA 0.110 4.750 4.640 0.001 0.000 0.236 251 D C -0.162 176.042 176.300 -0.160 0.000 1.165 251 D CA 0.834 54.746 54.000 -0.146 0.000 0.882 251 D CB 1.390 42.206 40.800 0.027 0.000 1.201 251 D HN 0.432 nan 8.370 nan 0.000 0.443 252 T N -0.411 113.940 114.554 -0.339 0.000 2.841 252 T HA 0.588 4.938 4.350 0.001 0.000 0.296 252 T C -1.454 173.052 174.700 -0.323 0.000 1.166 252 T CA -0.991 60.966 62.100 -0.238 0.000 1.007 252 T CB 1.033 69.802 68.868 -0.164 0.000 1.253 252 T HN 0.516 nan 8.240 nan 0.000 0.511 253 R N 1.902 122.274 120.500 -0.213 0.000 2.639 253 R HA 0.404 4.744 4.340 0.001 0.000 0.273 253 R C -3.213 172.847 176.300 -0.400 0.000 1.732 253 R CA -1.752 54.247 56.100 -0.170 0.000 1.586 253 R CB 0.739 31.083 30.300 0.074 0.000 1.263 253 R HN 0.309 nan 8.270 nan 0.000 0.615 254 P HA 0.064 nan 4.420 nan 0.000 0.269 254 P C -1.106 175.414 177.300 -1.300 0.000 1.215 254 P CA 0.049 62.504 63.100 -1.076 0.000 0.780 254 P CB 0.471 31.458 31.700 -1.188 0.000 0.898 255 H N 0.932 119.377 119.070 -1.043 0.000 3.099 255 H HA 0.464 5.021 4.556 0.001 0.000 0.342 255 H C -1.744 173.406 175.328 -0.296 0.000 1.054 255 H CA -0.846 54.814 56.048 -0.648 0.000 1.328 255 H CB 0.689 30.328 29.762 -0.205 0.000 1.876 255 H HN 0.175 nan 8.280 nan 0.000 0.495 256 L N 6.842 127.891 121.223 -0.289 0.000 2.268 256 L HA 0.400 4.741 4.340 0.001 0.000 0.289 256 L C -0.871 176.036 176.870 0.062 0.000 1.064 256 L CA -0.119 54.770 54.840 0.081 0.000 0.824 256 L CB -0.107 41.957 42.059 0.008 0.000 1.202 256 L HN 0.618 nan 8.230 nan 0.000 0.433 257 I N 6.457 127.261 120.570 0.390 0.000 2.505 257 I HA 0.256 4.426 4.170 0.001 0.000 0.287 257 I C 1.392 177.662 176.117 0.256 0.000 1.104 257 I CA 0.866 62.399 61.300 0.389 0.000 1.387 257 I CB 0.141 38.345 38.000 0.340 0.000 1.404 257 I HN 0.909 nan 8.210 nan 0.000 0.528 258 G N 4.114 112.997 108.800 0.139 0.000 2.213 258 G HA2 -0.156 3.805 3.960 0.001 0.000 0.226 258 G HA3 -0.156 3.805 3.960 0.001 0.000 0.226 258 G C 0.284 175.274 174.900 0.150 0.000 0.992 258 G CA -0.228 44.898 45.100 0.043 0.000 0.632 258 G HN 0.962 nan 8.290 nan 0.000 0.511 259 G N -1.375 107.423 108.800 -0.004 0.000 3.243 259 G HA2 0.764 4.724 3.960 0.001 0.000 0.248 259 G HA3 0.764 4.724 3.960 0.001 0.000 0.248 259 G C -0.931 173.409 174.900 -0.933 0.000 1.267 259 G CA -0.192 44.687 45.100 -0.369 0.000 0.906 259 G HN 0.601 nan 8.290 nan 0.000 0.592 260 H N -2.512 116.008 119.070 -0.918 0.000 2.966 260 H HA 0.557 5.113 4.556 0.001 0.000 0.330 260 H C -0.047 174.988 175.328 -0.487 0.000 1.292 260 H CA -0.156 55.623 56.048 -0.447 0.000 1.127 260 H CB 1.837 31.500 29.762 -0.164 0.000 1.863 260 H HN 0.782 nan 8.280 nan 0.000 0.543 261 G N 0.283 109.014 108.800 -0.114 0.000 2.504 261 G HA2 0.127 4.087 3.960 0.001 0.000 0.326 261 G HA3 0.127 4.087 3.960 0.001 0.000 0.326 261 G C -0.204 174.564 174.900 -0.219 0.000 1.073 261 G CA -0.373 44.471 45.100 -0.427 0.000 1.030 261 G HN 0.580 nan 8.290 nan 0.000 0.448 262 D N 1.194 121.578 120.400 -0.027 0.000 2.117 262 D HA -0.058 4.582 4.640 0.001 0.000 0.197 262 D C -0.094 175.827 176.300 -0.630 0.000 0.987 262 D CA 1.549 55.421 54.000 -0.213 0.000 0.829 262 D CB 0.108 40.879 40.800 -0.047 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.837 119.354 120.300 -0.181 0.000 2.373 263 Y HA 0.467 5.017 4.550 0.001 0.000 0.336 263 Y C -0.462 175.104 175.900 -0.557 0.000 0.979 263 Y CA -0.930 56.907 58.100 -0.440 0.000 1.080 263 Y CB 2.311 40.410 38.460 -0.602 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.698 122.308 119.914 -0.507 0.000 2.482 264 V HA 0.201 4.321 4.120 0.001 0.000 0.295 264 V C -0.945 174.929 176.094 -0.366 0.000 1.026 264 V CA -1.168 60.847 62.300 -0.476 0.000 0.856 264 V CB 1.377 32.820 31.823 -0.633 0.000 1.001 264 V HN 0.784 nan 8.190 nan 0.000 0.424 265 W N 4.064 125.369 121.300 0.007 0.000 2.081 265 W HA 0.316 4.977 4.660 0.001 0.000 0.433 265 W C 1.137 177.656 176.519 -0.000 0.000 0.876 265 W CA -0.191 57.179 57.345 0.041 0.000 1.631 265 W CB 0.405 29.936 29.460 0.119 0.000 1.757 265 W HN 0.827 nan 8.180 nan 0.000 0.298 266 A N 1.828 124.728 122.820 0.133 0.000 1.933 266 A HA -0.207 4.114 4.320 0.001 0.000 0.218 266 A C 2.127 179.795 177.584 0.140 0.000 1.175 266 A CA 2.290 54.422 52.037 0.158 0.000 0.628 266 A CB -0.642 18.461 19.000 0.172 0.000 0.814 266 A HN 0.472 nan 8.150 nan 0.000 0.444 267 T N -4.398 110.222 114.554 0.109 0.000 3.113 267 T HA 0.353 4.704 4.350 0.001 0.000 0.256 267 T C 1.481 176.154 174.700 -0.046 0.000 1.131 267 T CA 1.158 63.285 62.100 0.046 0.000 1.074 267 T CB -0.144 68.749 68.868 0.040 0.000 0.944 267 T HN 1.716 nan 8.240 nan 0.000 0.516 268 G N 1.310 110.094 108.800 -0.027 0.000 2.179 268 G HA2 -0.214 3.746 3.960 0.001 0.000 0.260 268 G HA3 -0.214 3.746 3.960 0.001 0.000 0.260 268 G C -0.069 174.491 174.900 -0.567 0.000 0.977 268 G CA 0.141 45.102 45.100 -0.232 0.000 0.641 268 G HN 0.617 nan 8.290 nan 0.000 0.533 269 K N 0.057 120.245 120.400 -0.353 0.000 2.265 269 K HA 0.576 4.896 4.320 0.001 0.000 0.267 269 K C 0.640 177.130 176.600 -0.184 0.000 0.994 269 K CA -1.116 54.926 56.287 -0.408 0.000 0.860 269 K CB 0.828 33.208 32.500 -0.201 0.000 1.099 269 K HN 0.147 nan 8.250 nan 0.000 0.448 270 F N 0.625 120.497 119.950 -0.130 0.000 2.502 270 F HA -0.081 4.447 4.527 0.001 0.000 0.298 270 F C 1.421 177.261 175.800 0.066 0.000 1.111 270 F CA 0.250 58.140 58.000 -0.183 0.000 1.445 270 F CB 0.180 38.985 39.000 -0.326 0.000 1.081 270 F HN 0.418 nan 8.300 nan 0.000 0.558 271 N N -0.359 118.469 118.700 0.213 0.000 2.467 271 N HA -0.015 4.725 4.740 0.001 0.000 0.184 271 N C 0.082 175.695 175.510 0.171 0.000 1.106 271 N CA 0.539 53.695 53.050 0.176 0.000 0.892 271 N CB -0.147 38.413 38.487 0.121 0.000 0.969 271 N HN -0.007 nan 8.380 nan 0.000 0.454 272 T N 3.086 117.760 114.554 0.201 0.000 2.733 272 T HA 0.301 4.651 4.350 0.001 0.000 0.294 272 T C -2.477 172.377 174.700 0.256 0.000 0.956 272 T CA -1.316 60.892 62.100 0.181 0.000 0.987 272 T CB 1.770 70.723 68.868 0.141 0.000 0.920 272 T HN -0.042 nan 8.240 nan 0.000 0.470 273 P HA 0.129 nan 4.420 nan 0.000 0.266 273 P C -2.335 174.972 177.300 0.011 0.000 1.195 273 P CA -1.084 62.093 63.100 0.128 0.000 0.768 273 P CB -0.270 31.470 31.700 0.066 0.000 0.838 274 P HA 0.102 nan 4.420 nan 0.000 0.275 274 P C -0.516 176.624 177.300 -0.267 0.000 1.228 274 P CA 0.040 62.823 63.100 -0.528 0.000 0.786 274 P CB 0.683 31.676 31.700 -1.178 0.000 0.927 275 D N 0.392 120.654 120.400 -0.229 0.000 2.357 275 D HA 0.235 4.876 4.640 0.001 0.000 0.242 275 D C 0.211 176.369 176.300 -0.236 0.000 1.153 275 D CA 0.138 54.039 54.000 -0.165 0.000 0.918 275 D CB 0.741 41.480 40.800 -0.100 0.000 1.181 275 D HN 0.192 nan 8.370 nan 0.000 0.435 276 V N -2.496 117.292 119.914 -0.210 0.000 2.914 276 V HA 0.443 4.563 4.120 0.001 0.000 0.314 276 V C -0.486 175.468 176.094 -0.234 0.000 1.084 276 V CA -0.959 61.158 62.300 -0.306 0.000 0.963 276 V CB 2.091 33.716 31.823 -0.331 0.000 1.025 276 V HN 0.517 nan 8.190 nan 0.000 0.432 277 D N 0.419 120.655 120.400 -0.273 0.000 2.800 277 D HA -0.133 4.507 4.640 0.001 0.000 0.232 277 D C 0.166 176.419 176.300 -0.078 0.000 1.137 277 D CA 0.981 54.861 54.000 -0.200 0.000 0.718 277 D CB -0.622 40.060 40.800 -0.197 0.000 1.084 277 D HN 0.810 nan 8.370 nan 0.000 0.432 278 Q N 0.187 119.963 119.800 -0.041 0.000 2.332 278 Q HA 0.115 4.455 4.340 0.001 0.000 0.263 278 Q C 1.777 177.933 176.000 0.260 0.000 0.979 278 Q CA 0.240 56.106 55.803 0.104 0.000 0.885 278 Q CB 1.002 29.801 28.738 0.102 0.000 1.218 278 Q HN 0.598 nan 8.270 nan 0.000 0.405 279 E N 0.974 121.327 120.200 0.256 0.000 2.075 279 E HA 0.020 4.370 4.350 0.001 0.000 0.190 279 E C -0.311 176.398 176.600 0.182 0.000 0.969 279 E CA 0.607 57.135 56.400 0.213 0.000 0.815 279 E CB 0.364 30.186 29.700 0.204 0.000 0.776 279 E HN 0.355 nan 8.360 nan 0.000 0.457 280 T N 1.063 115.761 114.554 0.241 0.000 2.991 280 T HA 0.389 4.739 4.350 0.001 0.000 0.303 280 T C -1.485 173.350 174.700 0.225 0.000 1.015 280 T CA -0.864 61.285 62.100 0.082 0.000 1.007 280 T CB 0.830 69.704 68.868 0.011 0.000 1.034 280 T HN 0.365 nan 8.240 nan 0.000 0.446 281 W N 2.250 123.583 121.300 0.055 0.000 2.594 281 W HA 0.878 5.538 4.660 0.001 0.000 0.365 281 W C -1.244 175.357 176.519 0.137 0.000 1.196 281 W CA -1.437 55.955 57.345 0.078 0.000 1.258 281 W CB 0.648 30.138 29.460 0.050 0.000 1.405 281 W HN 0.500 nan 8.180 nan 0.000 0.640 282 F N 2.026 122.087 119.950 0.185 0.000 2.518 282 F HA 0.630 5.157 4.527 0.001 0.000 0.323 282 F C -1.166 174.687 175.800 0.088 0.000 1.129 282 F CA -1.802 56.233 58.000 0.059 0.000 0.920 282 F CB 1.010 40.037 39.000 0.046 0.000 1.160 282 F HN 0.253 nan 8.300 nan 0.000 0.440 283 I N 8.364 128.547 120.570 -0.646 0.000 2.410 283 I HA 0.351 4.522 4.170 0.001 0.000 0.286 283 I C -2.348 173.356 176.117 -0.689 0.000 1.009 283 I CA -2.108 58.938 61.300 -0.423 0.000 1.111 283 I CB 2.014 39.899 38.000 -0.192 0.000 1.262 283 I HN 0.370 nan 8.210 nan 0.000 0.443 284 P HA 0.101 nan 4.420 nan 0.000 0.275 284 P C 0.213 177.440 177.300 -0.122 0.000 1.228 284 P CA -0.115 62.832 63.100 -0.255 0.000 0.786 284 P CB 0.717 32.431 31.700 0.023 0.000 0.927 285 G N 0.715 109.475 108.800 -0.067 0.000 2.224 285 G HA2 0.264 4.225 3.960 0.001 0.000 0.239 285 G HA3 0.264 4.225 3.960 0.001 0.000 0.239 285 G C 1.019 175.941 174.900 0.036 0.000 1.240 285 G CA 0.419 45.513 45.100 -0.010 0.000 0.896 285 G HN 0.917 nan 8.290 nan 0.000 0.496 286 G N -0.086 108.751 108.800 0.062 0.000 2.134 286 G HA2 0.302 4.262 3.960 0.001 0.000 0.209 286 G HA3 0.302 4.262 3.960 0.001 0.000 0.209 286 G C 0.280 175.322 174.900 0.237 0.000 0.993 286 G CA 0.628 45.835 45.100 0.179 0.000 0.669 286 G HN 2.128 nan 8.290 nan 0.000 0.519 287 A N -1.191 121.699 122.820 0.116 0.000 2.594 287 A HA 1.110 5.431 4.320 0.001 0.000 0.291 287 A C -0.117 177.499 177.584 0.053 0.000 1.105 287 A CA 0.253 52.349 52.037 0.098 0.000 0.694 287 A CB 1.261 20.289 19.000 0.047 0.000 1.291 287 A HN 2.076 nan 8.150 nan 0.000 0.410 288 A N -0.491 122.341 122.820 0.020 0.000 2.356 288 A HA 0.939 5.259 4.320 0.001 0.000 0.323 288 A C 0.149 177.741 177.584 0.014 0.000 1.119 288 A CA -0.086 51.974 52.037 0.037 0.000 0.790 288 A CB 1.520 20.524 19.000 0.006 0.000 1.273 288 A HN 2.198 nan 8.150 nan 0.000 0.452 289 G N -1.151 107.717 108.800 0.113 0.000 2.680 289 G HA2 0.825 4.785 3.960 0.001 0.000 0.290 289 G HA3 0.825 4.785 3.960 0.001 0.000 0.290 289 G C -0.923 174.115 174.900 0.231 0.000 1.355 289 G CA -0.075 45.118 45.100 0.155 0.000 0.903 289 G HN 1.807 nan 8.290 nan 0.000 0.474 290 A N -1.009 121.980 122.820 0.282 0.000 2.488 290 A HA 0.920 5.241 4.320 0.001 0.000 0.298 290 A C -0.463 177.321 177.584 0.333 0.000 1.044 290 A CA 0.011 52.254 52.037 0.344 0.000 0.693 290 A CB 1.592 20.822 19.000 0.383 0.000 1.272 290 A HN 2.154 nan 8.150 nan 0.000 0.402 291 A N 1.160 124.104 122.820 0.207 0.000 2.355 291 A HA 0.795 5.115 4.320 0.001 0.000 0.317 291 A C -1.347 176.346 177.584 0.181 0.000 1.094 291 A CA -0.402 51.612 52.037 -0.039 0.000 0.764 291 A CB 0.840 19.551 19.000 -0.481 0.000 1.230 291 A HN 1.469 nan 8.150 nan 0.000 0.448 292 F N 2.453 122.441 119.950 0.063 0.000 2.444 292 F HA 0.675 5.203 4.527 0.001 0.000 0.342 292 F C -1.246 174.640 175.800 0.144 0.000 1.121 292 F CA -0.614 57.489 58.000 0.170 0.000 0.997 292 F CB 1.312 40.485 39.000 0.289 0.000 1.130 292 F HN 0.592 nan 8.300 nan 0.000 0.454 293 Y N 3.646 123.804 120.300 -0.236 0.000 2.470 293 Y HA 0.476 5.026 4.550 0.001 0.000 0.341 293 Y C -1.015 174.670 175.900 -0.358 0.000 1.021 293 Y CA -1.007 56.938 58.100 -0.258 0.000 1.025 293 Y CB 1.994 40.174 38.460 -0.465 0.000 1.266 293 Y HN 0.525 nan 8.280 nan 0.000 0.448 294 T N 7.020 121.114 114.554 -0.766 0.000 2.743 294 T HA 0.368 4.719 4.350 0.001 0.000 0.292 294 T C -0.606 173.442 174.700 -1.087 0.000 0.972 294 T CA -0.247 61.471 62.100 -0.636 0.000 0.967 294 T CB -0.310 68.408 68.868 -0.249 0.000 0.926 294 T HN 0.373 nan 8.240 nan 0.000 0.459 295 F N 2.354 121.953 119.950 -0.585 0.000 2.529 295 F HA 0.110 4.637 4.527 0.001 0.000 0.365 295 F C 1.810 177.481 175.800 -0.214 0.000 1.102 295 F CA 0.300 58.072 58.000 -0.380 0.000 1.271 295 F CB 0.721 39.613 39.000 -0.179 0.000 1.120 295 F HN 0.600 nan 8.300 nan 0.000 0.579 296 Q N 0.946 120.791 119.800 0.075 0.000 2.211 296 Q HA 0.155 4.495 4.340 0.001 0.000 0.242 296 Q C -0.296 175.734 176.000 0.050 0.000 0.825 296 Q CA 0.111 55.933 55.803 0.031 0.000 0.951 296 Q CB 1.056 29.781 28.738 -0.021 0.000 1.130 296 Q HN 0.571 nan 8.270 nan 0.000 0.496 297 Q N 0.853 120.772 119.800 0.199 0.000 2.372 297 Q HA 0.442 4.782 4.340 0.001 0.000 0.273 297 Q C -2.569 173.643 176.000 0.353 0.000 1.078 297 Q CA -1.869 54.003 55.803 0.115 0.000 0.806 297 Q CB 2.573 31.282 28.738 -0.048 0.000 1.332 297 Q HN -0.002 nan 8.270 nan 0.000 0.435 298 P HA 0.572 nan 4.420 nan 0.000 0.279 298 P C -0.019 177.511 177.300 0.385 0.000 1.276 298 P CA 0.205 63.507 63.100 0.336 0.000 0.801 298 P CB 1.158 33.022 31.700 0.274 0.000 1.127 299 G N -0.751 108.226 108.800 0.295 0.000 2.373 299 G HA2 -0.043 3.918 3.960 0.001 0.000 0.634 299 G HA3 -0.043 3.918 3.960 0.001 0.000 0.634 299 G C -1.172 173.864 174.900 0.226 0.000 1.267 299 G CA -0.739 44.483 45.100 0.204 0.000 1.008 299 G HN 0.492 nan 8.290 nan 0.000 0.497 300 I N 0.763 121.400 120.570 0.112 0.000 2.395 300 I HA 0.471 4.641 4.170 0.001 0.000 0.289 300 I C -0.376 175.809 176.117 0.113 0.000 1.023 300 I CA -0.467 60.915 61.300 0.136 0.000 1.350 300 I CB 0.827 38.825 38.000 -0.004 0.000 1.409 300 I HN 0.391 nan 8.210 nan 0.000 0.507 301 Y N 4.087 124.508 120.300 0.202 0.000 2.446 301 Y HA 0.676 5.227 4.550 0.001 0.000 0.338 301 Y C 0.364 176.450 175.900 0.310 0.000 1.055 301 Y CA -0.923 57.339 58.100 0.270 0.000 1.101 301 Y CB 1.801 40.478 38.460 0.362 0.000 1.221 301 Y HN 0.562 nan 8.280 nan 0.000 0.460 302 A N 2.197 125.292 122.820 0.458 0.000 2.312 302 A HA 0.614 4.934 4.320 0.001 0.000 0.328 302 A C -2.044 175.876 177.584 0.561 0.000 1.158 302 A CA -0.564 51.787 52.037 0.525 0.000 0.821 302 A CB 0.453 19.729 19.000 0.460 0.000 1.170 302 A HN 0.708 nan 8.150 nan 0.000 0.490 303 Y N 2.347 122.893 120.300 0.410 0.000 2.331 303 Y HA 0.531 5.082 4.550 0.001 0.000 0.334 303 Y C -0.474 175.613 175.900 0.312 0.000 0.960 303 Y CA -0.701 57.599 58.100 0.335 0.000 1.130 303 Y CB 1.694 40.383 38.460 0.383 0.000 1.164 303 Y HN 0.892 nan 8.280 nan 0.000 0.458 304 V N 3.112 122.916 119.914 -0.184 0.000 3.078 304 V HA 0.565 4.685 4.120 0.001 0.000 0.311 304 V C -1.011 174.979 176.094 -0.174 0.000 1.138 304 V CA -1.181 61.058 62.300 -0.102 0.000 1.007 304 V CB 1.966 33.637 31.823 -0.255 0.000 1.045 304 V HN 0.838 nan 8.190 nan 0.000 0.432 305 N N 1.685 120.348 118.700 -0.062 0.000 2.442 305 N HA 0.104 4.845 4.740 0.001 0.000 0.265 305 N C 0.355 175.768 175.510 -0.161 0.000 1.138 305 N CA 0.162 53.142 53.050 -0.117 0.000 0.956 305 N CB 0.282 38.712 38.487 -0.095 0.000 1.067 305 N HN 0.964 nan 8.380 nan 0.000 0.474 306 H N 3.163 122.122 119.070 -0.185 0.000 2.607 306 H HA 0.045 4.601 4.556 0.001 0.000 0.288 306 H C -0.313 174.954 175.328 -0.101 0.000 1.058 306 H CA 0.008 55.962 56.048 -0.158 0.000 1.178 306 H CB -0.131 29.515 29.762 -0.194 0.000 1.340 306 H HN 0.526 nan 8.280 nan 0.000 0.591 307 N N 1.461 120.156 118.700 -0.008 0.000 2.415 307 N HA -0.017 4.723 4.740 0.001 0.000 0.246 307 N C 1.063 176.517 175.510 -0.092 0.000 1.078 307 N CA -0.164 52.878 53.050 -0.014 0.000 0.942 307 N CB 0.469 38.948 38.487 -0.014 0.000 1.140 307 N HN 0.344 nan 8.380 nan 0.000 0.501 308 L N 3.818 124.993 121.223 -0.079 0.000 2.362 308 L HA -0.070 4.270 4.340 0.001 0.000 0.219 308 L C 1.892 178.770 176.870 0.014 0.000 1.134 308 L CA 0.673 55.480 54.840 -0.055 0.000 0.807 308 L CB -0.092 41.968 42.059 0.001 0.000 0.927 308 L HN 0.585 nan 8.230 nan 0.000 0.447 309 I N -0.310 120.251 120.570 -0.015 0.000 2.252 309 I HA -0.230 3.940 4.170 0.001 0.000 0.245 309 I C 2.366 178.439 176.117 -0.073 0.000 1.102 309 I CA 1.230 62.519 61.300 -0.019 0.000 1.385 309 I CB -0.254 37.735 38.000 -0.019 0.000 1.064 309 I HN 0.246 nan 8.210 nan 0.000 0.414 310 E N 1.139 121.273 120.200 -0.109 0.000 2.077 310 E HA -0.203 4.148 4.350 0.001 0.000 0.193 310 E C 2.361 178.801 176.600 -0.267 0.000 0.989 310 E CA 1.313 57.614 56.400 -0.165 0.000 0.800 310 E CB -0.185 29.428 29.700 -0.146 0.000 0.746 310 E HN 0.522 nan 8.360 nan 0.000 0.452 311 A N 0.443 123.053 122.820 -0.349 0.000 1.873 311 A HA -0.101 4.220 4.320 0.001 0.000 0.215 311 A C 1.673 178.858 177.584 -0.666 0.000 1.186 311 A CA 1.180 52.832 52.037 -0.642 0.000 0.616 311 A CB -0.395 18.045 19.000 -0.932 0.000 0.823 311 A HN 0.224 nan 8.150 nan 0.000 0.442 312 F N -1.631 118.243 119.950 -0.127 0.000 2.706 312 F HA 0.224 4.752 4.527 0.001 0.000 0.308 312 F C 2.164 177.915 175.800 -0.082 0.000 1.095 312 F CA 0.042 57.986 58.000 -0.093 0.000 1.244 312 F CB 0.654 39.606 39.000 -0.081 0.000 1.063 312 F HN 0.102 nan 8.300 nan 0.000 0.582 313 E N 0.056 120.279 120.200 0.037 0.000 2.290 313 E HA 0.215 4.565 4.350 0.001 0.000 0.199 313 E C 1.966 178.524 176.600 -0.071 0.000 0.912 313 E CA 0.587 56.983 56.400 -0.008 0.000 0.924 313 E CB 0.335 30.027 29.700 -0.014 0.000 0.901 313 E HN 0.363 nan 8.360 nan 0.000 0.487 314 L N -0.843 120.309 121.223 -0.119 0.000 2.554 314 L HA 0.297 4.637 4.340 0.001 0.000 0.225 314 L C 1.305 178.075 176.870 -0.167 0.000 1.104 314 L CA 0.660 55.403 54.840 -0.161 0.000 0.866 314 L CB 0.475 42.436 42.059 -0.164 0.000 1.047 314 L HN 0.245 nan 8.230 nan 0.000 0.468 315 G N 0.066 108.740 108.800 -0.210 0.000 2.205 315 G HA2 -0.164 3.796 3.960 0.001 0.000 0.180 315 G HA3 -0.164 3.796 3.960 0.001 0.000 0.180 315 G C 0.403 175.031 174.900 -0.454 0.000 1.004 315 G CA -0.159 44.796 45.100 -0.241 0.000 0.670 315 G HN 0.291 nan 8.290 nan 0.000 0.496 316 A N 0.247 122.707 122.820 -0.601 0.000 3.091 316 A HA 0.846 5.166 4.320 0.001 0.000 0.264 316 A C 0.685 177.687 177.584 -0.970 0.000 1.673 316 A CA 1.106 52.497 52.037 -1.077 0.000 1.362 316 A CB -0.628 17.892 19.000 -0.800 0.000 1.137 316 A HN 2.026 nan 8.150 nan 0.000 0.617 317 A N 0.486 122.894 122.820 -0.686 0.000 2.408 317 A HA 0.809 5.129 4.320 0.001 0.000 0.295 317 A C -0.217 177.405 177.584 0.063 0.000 1.040 317 A CA 0.196 52.105 52.037 -0.214 0.000 0.707 317 A CB 1.039 19.821 19.000 -0.364 0.000 1.235 317 A HN 1.682 nan 8.150 nan 0.000 0.418 318 A N 1.753 124.776 122.820 0.338 0.000 2.387 318 A HA 0.903 5.223 4.320 0.001 0.000 0.303 318 A C -0.657 177.067 177.584 0.233 0.000 1.145 318 A CA -0.571 51.578 52.037 0.185 0.000 0.801 318 A CB 0.926 20.067 19.000 0.236 0.000 1.342 318 A HN 0.969 nan 8.150 nan 0.000 0.440 319 H N -1.127 117.991 119.070 0.079 0.000 2.679 319 H HA 0.586 5.143 4.556 0.001 0.000 0.367 319 H C -1.645 173.659 175.328 -0.040 0.000 1.162 319 H CA -0.463 55.662 56.048 0.128 0.000 1.181 319 H CB 1.915 31.742 29.762 0.109 0.000 1.693 319 H HN 0.519 nan 8.280 nan 0.000 0.538 320 F N 1.250 121.338 119.950 0.231 0.000 2.469 320 F HA 0.358 4.885 4.527 0.001 0.000 0.332 320 F C 0.026 175.894 175.800 0.113 0.000 1.103 320 F CA -0.792 57.248 58.000 0.067 0.000 0.979 320 F CB 1.564 40.562 39.000 -0.003 0.000 1.137 320 F HN 0.217 nan 8.300 nan 0.000 0.463 321 K N 3.129 123.635 120.400 0.177 0.000 2.339 321 K HA 0.619 4.939 4.320 0.001 0.000 0.264 321 K C -1.387 175.261 176.600 0.081 0.000 0.986 321 K CA -0.642 55.731 56.287 0.143 0.000 0.866 321 K CB 2.056 34.610 32.500 0.090 0.000 1.103 321 K HN 0.308 nan 8.250 nan 0.000 0.441 322 V N 2.710 122.682 119.914 0.097 0.000 2.487 322 V HA 0.269 4.390 4.120 0.001 0.000 0.298 322 V C 0.295 176.433 176.094 0.074 0.000 1.028 322 V CA -0.869 61.422 62.300 -0.015 0.000 0.860 322 V CB 1.623 33.370 31.823 -0.127 0.000 0.991 322 V HN 0.902 nan 8.190 nan 0.000 0.427 323 T N 1.277 115.857 114.554 0.044 0.000 2.902 323 T HA 0.921 5.271 4.350 0.001 0.000 0.280 323 T C 0.297 175.047 174.700 0.084 0.000 0.992 323 T CA 0.153 62.296 62.100 0.072 0.000 1.015 323 T CB 1.786 70.687 68.868 0.056 0.000 1.044 323 T HN 1.782 nan 8.240 nan 0.000 0.520 324 G N 0.010 108.867 108.800 0.096 0.000 2.334 324 G HA2 0.146 4.106 3.960 0.001 0.000 0.315 324 G HA3 0.146 4.106 3.960 0.001 0.000 0.315 324 G C -1.375 173.601 174.900 0.125 0.000 1.284 324 G CA -0.750 44.408 45.100 0.096 0.000 0.985 324 G HN 0.981 nan 8.290 nan 0.000 0.504 325 E N 0.006 120.275 120.200 0.115 0.000 2.249 325 E HA 0.315 4.665 4.350 0.001 0.000 0.280 325 E C -0.133 176.573 176.600 0.177 0.000 1.016 325 E CA -0.876 55.608 56.400 0.139 0.000 0.830 325 E CB 0.773 30.530 29.700 0.096 0.000 1.081 325 E HN 0.548 nan 8.360 nan 0.000 0.395 326 W N 5.177 126.510 121.300 0.056 0.000 2.210 326 W HA 0.051 4.711 4.660 0.001 0.000 0.330 326 W C -0.467 176.085 176.519 0.056 0.000 1.334 326 W CA -0.104 57.277 57.345 0.059 0.000 1.227 326 W CB 0.747 30.235 29.460 0.046 0.000 1.178 326 W HN 0.490 nan 8.180 nan 0.000 0.560 327 N N 4.606 122.880 118.700 -0.709 0.000 2.546 327 N HA 0.020 4.760 4.740 0.001 0.000 0.238 327 N C 0.326 175.569 175.510 -0.445 0.000 0.984 327 N CA -0.016 52.774 53.050 -0.433 0.000 0.935 327 N CB 0.499 38.782 38.487 -0.341 0.000 1.122 327 N HN 0.377 nan 8.380 nan 0.000 0.510 328 D N 1.472 121.852 120.400 -0.034 0.000 2.312 328 D HA -0.130 4.511 4.640 0.001 0.000 0.211 328 D C 0.790 177.130 176.300 0.067 0.000 0.964 328 D CA 0.579 54.673 54.000 0.157 0.000 0.877 328 D CB 0.463 41.403 40.800 0.233 0.000 0.924 328 D HN 0.616 nan 8.370 nan 0.000 0.515 329 D N 0.744 121.144 120.400 -0.000 0.000 2.097 329 D HA -0.087 4.553 4.640 0.001 0.000 0.197 329 D C 2.268 178.559 176.300 -0.014 0.000 0.984 329 D CA 0.666 54.666 54.000 -0.001 0.000 0.826 329 D CB -0.076 40.716 40.800 -0.013 0.000 0.973 329 D HN 0.150 nan 8.370 nan 0.000 0.460 330 L N -1.110 120.071 121.223 -0.071 0.000 2.093 330 L HA 0.063 4.404 4.340 0.001 0.000 0.208 330 L C 1.229 178.089 176.870 -0.018 0.000 1.085 330 L CA 0.509 55.309 54.840 -0.067 0.000 0.755 330 L CB -0.080 41.898 42.059 -0.134 0.000 0.904 330 L HN 0.163 nan 8.230 nan 0.000 0.435 331 M N -1.317 118.284 119.600 0.001 0.000 2.333 331 M HA 0.311 4.792 4.480 0.001 0.000 0.286 331 M C -1.437 175.090 176.300 0.379 0.000 1.113 331 M CA -0.112 55.293 55.300 0.174 0.000 0.959 331 M CB 2.325 35.067 32.600 0.236 0.000 1.776 331 M HN -0.247 nan 8.290 nan 0.000 0.492 332 T N 1.390 116.116 114.554 0.288 0.000 2.923 332 T HA 0.423 4.774 4.350 0.001 0.000 0.311 332 T C -1.500 173.289 174.700 0.147 0.000 1.183 332 T CA -0.379 61.885 62.100 0.274 0.000 1.020 332 T CB 1.949 70.945 68.868 0.214 0.000 1.165 332 T HN 0.658 nan 8.240 nan 0.000 0.482 333 S N 2.998 118.746 115.700 0.080 0.000 2.411 333 S HA 0.297 4.767 4.470 0.001 0.000 0.304 333 S C 1.417 176.034 174.600 0.028 0.000 1.098 333 S CA -0.657 57.560 58.200 0.030 0.000 1.068 333 S CB -0.167 63.018 63.200 -0.025 0.000 1.032 333 S HN 0.533 nan 8.310 nan 0.000 0.511 334 V N 5.078 125.013 119.914 0.036 0.000 2.307 334 V HA 0.041 4.162 4.120 0.001 0.000 0.245 334 V C 0.754 176.857 176.094 0.015 0.000 1.045 334 V CA 1.190 63.508 62.300 0.029 0.000 1.024 334 V CB -0.394 31.447 31.823 0.031 0.000 0.651 334 V HN 0.736 nan 8.190 nan 0.000 0.449 335 L N 0.269 121.498 121.223 0.010 0.000 2.406 335 L HA 0.766 5.107 4.340 0.001 0.000 0.270 335 L C -0.006 176.861 176.870 -0.005 0.000 0.982 335 L CA -0.521 54.320 54.840 0.002 0.000 0.843 335 L CB 0.933 42.993 42.059 0.003 0.000 1.225 335 L HN 0.060 nan 8.230 nan 0.000 0.412 336 A N 5.834 128.646 122.820 -0.014 0.000 2.425 336 A HA 0.554 4.874 4.320 0.001 0.000 0.242 336 A C -2.191 175.381 177.584 -0.020 0.000 1.077 336 A CA -0.900 51.123 52.037 -0.024 0.000 0.781 336 A CB -0.779 18.200 19.000 -0.034 0.000 1.020 336 A HN 0.679 nan 8.150 nan 0.000 0.494 337 P HA 0.061 nan 4.420 nan 0.000 0.257 337 P C -0.366 176.923 177.300 -0.018 0.000 1.162 337 P CA 1.060 64.149 63.100 -0.019 0.000 0.762 337 P CB 0.192 31.878 31.700 -0.024 0.000 0.753 338 S N 1.346 117.038 115.700 -0.014 0.000 2.565 338 S HA 0.689 5.159 4.470 0.001 0.000 0.269 338 S C 0.149 174.743 174.600 -0.010 0.000 1.153 338 S CA -0.717 57.475 58.200 -0.012 0.000 0.835 338 S CB 1.091 64.285 63.200 -0.011 0.000 1.122 338 S HN 0.494 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925