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 1snr_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 0.000 177.603 177.584 0.032 0.000 1.274 4 A CA 0.000 52.074 52.037 0.062 0.000 0.836 4 A CB 0.000 19.066 19.000 0.109 0.000 0.831 5 T N -0.207 114.352 114.554 0.008 0.000 2.816 5 T HA 0.604 4.954 4.350 0.000 0.000 0.282 5 T C 1.547 176.227 174.700 -0.034 0.000 0.993 5 T CA 0.321 62.416 62.100 -0.008 0.000 0.994 5 T CB 1.274 70.137 68.868 -0.009 0.000 1.025 5 T HN 2.021 nan 8.240 nan 0.000 0.529 6 A N 1.012 123.810 122.820 -0.037 0.000 1.908 6 A HA 0.105 4.425 4.320 0.000 0.000 0.218 6 A C 2.638 180.181 177.584 -0.067 0.000 1.181 6 A CA 2.020 54.022 52.037 -0.059 0.000 0.627 6 A CB -1.582 17.392 19.000 -0.043 0.000 0.818 6 A HN 1.248 nan 8.150 nan 0.000 0.445 7 A N -0.428 122.364 122.820 -0.047 0.000 1.898 7 A HA -0.145 4.175 4.320 0.000 0.000 0.216 7 A C 1.913 179.466 177.584 -0.052 0.000 1.181 7 A CA 1.627 53.637 52.037 -0.045 0.000 0.620 7 A CB -0.498 18.484 19.000 -0.031 0.000 0.819 7 A HN 0.632 nan 8.150 nan 0.000 0.442 8 E N -0.306 119.866 120.200 -0.046 0.000 2.077 8 E HA -0.151 4.200 4.350 0.000 0.000 0.193 8 E C 1.822 178.376 176.600 -0.076 0.000 0.989 8 E CA 1.295 57.670 56.400 -0.042 0.000 0.800 8 E CB -0.274 29.416 29.700 -0.018 0.000 0.746 8 E HN 0.711 nan 8.360 nan 0.000 0.452 9 I N 0.862 121.352 120.570 -0.132 0.000 2.315 9 I HA -0.223 3.948 4.170 0.000 0.000 0.248 9 I C 2.437 178.433 176.117 -0.203 0.000 1.117 9 I CA 0.800 61.943 61.300 -0.260 0.000 1.404 9 I CB -0.225 37.518 38.000 -0.429 0.000 1.071 9 I HN 0.076 nan 8.210 nan 0.000 0.419 10 A N 0.632 123.368 122.820 -0.141 0.000 2.015 10 A HA -0.039 4.281 4.320 0.000 0.000 0.219 10 A C 2.396 179.931 177.584 -0.082 0.000 1.163 10 A CA 1.608 53.581 52.037 -0.107 0.000 0.646 10 A CB -0.552 18.400 19.000 -0.080 0.000 0.806 10 A HN 0.428 nan 8.150 nan 0.000 0.448 11 A N -0.751 122.026 122.820 -0.071 0.000 2.169 11 A HA 0.408 4.728 4.320 0.000 0.000 0.212 11 A C 0.925 178.481 177.584 -0.048 0.000 1.153 11 A CA -0.177 51.830 52.037 -0.051 0.000 0.756 11 A CB -0.320 18.657 19.000 -0.039 0.000 0.813 11 A HN 0.433 nan 8.150 nan 0.000 0.471 12 L N 0.999 122.186 121.223 -0.060 0.000 2.461 12 L HA 0.203 4.543 4.340 0.000 0.000 0.272 12 L C -2.106 174.739 176.870 -0.041 0.000 1.197 12 L CA -1.809 53.007 54.840 -0.041 0.000 0.836 12 L CB 0.077 42.114 42.059 -0.036 0.000 1.105 12 L HN 0.077 nan 8.230 nan 0.000 0.477 13 P HA 0.173 nan 4.420 nan 0.000 0.269 13 P C -0.941 176.335 177.300 -0.039 0.000 1.209 13 P CA -0.306 62.774 63.100 -0.033 0.000 0.776 13 P CB 0.570 32.254 31.700 -0.027 0.000 0.876 14 R N 1.384 121.855 120.500 -0.049 0.000 2.532 14 R HA 0.496 4.836 4.340 0.000 0.000 0.295 14 R C -0.244 176.016 176.300 -0.068 0.000 0.968 14 R CA -0.447 55.616 56.100 -0.062 0.000 0.916 14 R CB 1.046 31.305 30.300 -0.067 0.000 1.124 14 R HN 0.440 nan 8.270 nan 0.000 0.463 15 Q N 2.039 121.784 119.800 -0.092 0.000 2.292 15 Q HA 0.310 4.651 4.340 0.000 0.000 0.270 15 Q C -1.124 174.769 176.000 -0.178 0.000 1.024 15 Q CA -0.666 55.073 55.803 -0.106 0.000 0.768 15 Q CB 1.391 30.080 28.738 -0.081 0.000 1.250 15 Q HN 0.356 nan 8.270 nan 0.000 0.447 16 K N 2.439 122.743 120.400 -0.160 0.000 2.258 16 K HA 0.400 4.720 4.320 0.000 0.000 0.284 16 K C -0.900 175.562 176.600 -0.230 0.000 1.051 16 K CA -0.390 55.774 56.287 -0.205 0.000 0.923 16 K CB 1.569 33.993 32.500 -0.126 0.000 1.046 16 K HN 0.356 nan 8.250 nan 0.000 0.474 17 V N 3.060 122.742 119.914 -0.386 0.000 2.513 17 V HA 0.177 4.297 4.120 0.000 0.000 0.299 17 V C -0.483 175.491 176.094 -0.200 0.000 1.035 17 V CA -0.842 61.250 62.300 -0.348 0.000 0.889 17 V CB 1.806 33.203 31.823 -0.711 0.000 0.988 17 V HN 0.644 nan 8.190 nan 0.000 0.440 18 E N 3.654 123.811 120.200 -0.071 0.000 2.115 18 E HA 0.502 4.852 4.350 0.000 0.000 0.282 18 E C -0.596 176.039 176.600 0.058 0.000 0.987 18 E CA -0.137 56.266 56.400 0.006 0.000 0.797 18 E CB 1.114 30.832 29.700 0.031 0.000 1.086 18 E HN 0.476 nan 8.360 nan 0.000 0.397 19 L N 2.664 123.940 121.223 0.088 0.000 2.436 19 L HA 0.413 4.753 4.340 0.000 0.000 0.265 19 L C 0.179 177.150 176.870 0.170 0.000 1.168 19 L CA -0.669 54.259 54.840 0.147 0.000 0.815 19 L CB 0.522 42.672 42.059 0.153 0.000 1.109 19 L HN 0.326 nan 8.230 nan 0.000 0.462 20 V N -2.177 117.871 119.914 0.224 0.000 3.074 20 V HA 0.525 4.646 4.120 0.000 0.000 0.314 20 V C -0.779 175.456 176.094 0.235 0.000 1.117 20 V CA -1.109 61.316 62.300 0.207 0.000 1.014 20 V CB 1.983 33.932 31.823 0.210 0.000 1.057 20 V HN 0.520 nan 8.190 nan 0.000 0.438 21 D N 2.887 123.422 120.400 0.226 0.000 2.389 21 D HA 0.397 5.037 4.640 0.000 0.000 0.247 21 D C -2.476 173.989 176.300 0.275 0.000 1.128 21 D CA -1.043 53.092 54.000 0.225 0.000 0.884 21 D CB 1.085 41.999 40.800 0.191 0.000 1.194 21 D HN 0.512 nan 8.370 nan 0.000 0.441 22 P HA 0.039 nan 4.420 nan 0.000 0.268 22 P C -1.872 175.436 177.300 0.013 0.000 1.208 22 P CA -0.803 62.369 63.100 0.121 0.000 0.777 22 P CB 0.168 31.882 31.700 0.024 0.000 0.875 23 P HA 0.070 nan 4.420 nan 0.000 0.257 23 P C -0.207 177.063 177.300 -0.049 0.000 1.281 23 P CA 0.225 63.226 63.100 -0.164 0.000 0.826 23 P CB 0.093 31.602 31.700 -0.319 0.000 1.237 24 F N 0.072 120.139 119.950 0.195 0.000 2.440 24 F HA 0.229 4.756 4.527 0.000 0.000 0.323 24 F C 1.159 177.053 175.800 0.157 0.000 1.192 24 F CA -0.324 57.768 58.000 0.154 0.000 1.252 24 F CB 0.370 39.444 39.000 0.123 0.000 1.214 24 F HN -0.348 nan 8.300 nan 0.000 0.578 25 V N 0.386 120.496 119.914 0.326 0.000 2.709 25 V HA 0.195 4.316 4.120 0.000 0.000 0.308 25 V C -0.132 176.107 176.094 0.243 0.000 1.062 25 V CA -1.090 61.350 62.300 0.234 0.000 0.901 25 V CB 1.570 33.471 31.823 0.130 0.000 1.003 25 V HN 0.796 nan 8.190 nan 0.000 0.425 26 H N 2.873 122.089 119.070 0.244 0.000 2.836 26 H HA 0.444 5.001 4.556 0.000 0.000 0.368 26 H C 0.213 175.726 175.328 0.309 0.000 1.164 26 H CA 0.115 56.304 56.048 0.236 0.000 1.425 26 H CB 0.893 30.794 29.762 0.231 0.000 1.414 26 H HN 0.802 nan 8.280 nan 0.000 0.614 27 A N 3.390 126.366 122.820 0.260 0.000 2.540 27 A HA 0.196 4.517 4.320 0.000 0.000 0.239 27 A C 0.177 177.877 177.584 0.193 0.000 1.061 27 A CA 0.425 52.548 52.037 0.143 0.000 0.758 27 A CB -0.408 18.657 19.000 0.109 0.000 0.991 27 A HN 1.052 nan 8.150 nan 0.000 0.502 28 H N -0.274 118.804 119.070 0.013 0.000 2.981 28 H HA 0.660 5.216 4.556 0.000 0.000 0.327 28 H C -1.334 174.030 175.328 0.059 0.000 1.342 28 H CA -0.210 55.865 56.048 0.046 0.000 1.123 28 H CB 0.866 30.611 29.762 -0.027 0.000 1.851 28 H HN 0.591 nan 8.280 nan 0.000 0.531 29 S N -0.216 115.589 115.700 0.175 0.000 2.472 29 S HA 0.172 4.642 4.470 0.000 0.000 0.303 29 S C 0.797 175.553 174.600 0.260 0.000 1.099 29 S CA -0.480 57.770 58.200 0.084 0.000 1.077 29 S CB 1.763 64.987 63.200 0.041 0.000 1.031 29 S HN 0.669 nan 8.310 nan 0.000 0.487 30 Q N 1.985 121.840 119.800 0.093 0.000 2.046 30 Q HA 0.011 4.352 4.340 0.000 0.000 0.200 30 Q C 0.151 176.290 176.000 0.231 0.000 0.975 30 Q CA 1.103 56.973 55.803 0.112 0.000 0.836 30 Q CB 0.000 28.632 28.738 -0.177 0.000 0.896 30 Q HN 0.561 nan 8.270 nan 0.000 0.428 31 V N 1.520 121.486 119.914 0.087 0.000 2.498 31 V HA 0.284 4.405 4.120 0.000 0.000 0.279 31 V C -0.019 176.003 176.094 -0.119 0.000 1.048 31 V CA -0.667 61.650 62.300 0.028 0.000 0.967 31 V CB 1.002 32.813 31.823 -0.020 0.000 0.988 31 V HN 0.263 nan 8.190 nan 0.000 0.473 32 A N 4.636 127.231 122.820 -0.375 0.000 2.540 32 A HA 0.176 4.497 4.320 0.000 0.000 0.239 32 A C 0.423 177.837 177.584 -0.283 0.000 1.061 32 A CA -0.057 51.570 52.037 -0.683 0.000 0.758 32 A CB -0.117 18.526 19.000 -0.596 0.000 0.991 32 A HN 0.871 nan 8.150 nan 0.000 0.502 33 E N 1.867 121.935 120.200 -0.221 0.000 2.001 33 E HA 0.451 4.802 4.350 0.000 0.000 0.279 33 E C 0.796 177.338 176.600 -0.098 0.000 1.045 33 E CA 0.547 56.878 56.400 -0.115 0.000 0.833 33 E CB 0.487 30.143 29.700 -0.072 0.000 1.077 33 E HN 1.283 nan 8.360 nan 0.000 0.397 34 G N 2.578 111.329 108.800 -0.081 0.000 2.725 34 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 34 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 34 G C 0.324 175.188 174.900 -0.060 0.000 1.357 34 G CA -0.771 44.294 45.100 -0.059 0.000 0.866 34 G HN 0.688 nan 8.290 nan 0.000 0.548 35 G N -0.243 108.535 108.800 -0.037 0.000 2.535 35 G HA2 0.667 4.627 3.960 0.000 0.000 0.282 35 G HA3 0.667 4.627 3.960 0.000 0.000 0.282 35 G C -2.139 172.754 174.900 -0.013 0.000 1.350 35 G CA -0.228 44.858 45.100 -0.024 0.000 1.039 35 G HN 0.713 nan 8.290 nan 0.000 0.509 36 P HA 0.162 nan 4.420 nan 0.000 0.265 36 P C -0.457 176.877 177.300 0.056 0.000 1.187 36 P CA 0.412 63.536 63.100 0.040 0.000 0.766 36 P CB 0.483 32.227 31.700 0.074 0.000 0.820 37 K N 0.377 120.818 120.400 0.068 0.000 2.444 37 K HA 0.615 4.935 4.320 0.000 0.000 0.252 37 K C -1.292 175.364 176.600 0.094 0.000 0.993 37 K CA -1.170 55.149 56.287 0.052 0.000 0.847 37 K CB 1.199 33.706 32.500 0.012 0.000 1.340 37 K HN -0.027 nan 8.250 nan 0.000 0.446 38 V N 2.078 122.012 119.914 0.035 0.000 2.353 38 V HA 0.137 4.257 4.120 0.000 0.000 0.264 38 V C -0.372 175.691 176.094 -0.051 0.000 1.049 38 V CA -0.752 61.554 62.300 0.010 0.000 0.896 38 V CB 1.007 32.793 31.823 -0.062 0.000 1.025 38 V HN 0.482 nan 8.190 nan 0.000 0.475 39 V N 5.399 125.275 119.914 -0.064 0.000 2.383 39 V HA 0.350 4.470 4.120 0.000 0.000 0.275 39 V C 0.198 176.126 176.094 -0.277 0.000 1.036 39 V CA -0.594 61.601 62.300 -0.176 0.000 0.889 39 V CB 1.202 32.964 31.823 -0.102 0.000 0.985 39 V HN 0.888 nan 8.190 nan 0.000 0.459 40 E N 4.575 124.529 120.200 -0.409 0.000 2.151 40 E HA 0.633 4.983 4.350 0.000 0.000 0.275 40 E C -1.397 174.892 176.600 -0.518 0.000 0.936 40 E CA -0.268 55.948 56.400 -0.308 0.000 0.777 40 E CB 1.727 31.316 29.700 -0.184 0.000 1.108 40 E HN 0.542 nan 8.360 nan 0.000 0.401 41 F N 0.505 120.409 119.950 -0.078 0.000 2.577 41 F HA 0.466 4.993 4.527 0.000 0.000 0.318 41 F C 0.172 175.947 175.800 -0.040 0.000 1.065 41 F CA -0.739 57.216 58.000 -0.076 0.000 0.929 41 F CB 2.449 41.395 39.000 -0.090 0.000 1.237 41 F HN 0.159 nan 8.300 nan 0.000 0.468 42 T N 3.403 118.056 114.554 0.166 0.000 2.848 42 T HA 0.660 5.010 4.350 0.000 0.000 0.285 42 T C -0.671 174.094 174.700 0.110 0.000 0.995 42 T CA -0.665 61.501 62.100 0.109 0.000 0.970 42 T CB 1.254 70.162 68.868 0.066 0.000 0.976 42 T HN 0.399 nan 8.240 nan 0.000 0.441 43 M N 2.733 122.394 119.600 0.102 0.000 2.327 43 M HA 0.499 4.979 4.480 0.000 0.000 0.298 43 M C -1.059 175.316 176.300 0.125 0.000 1.065 43 M CA -1.036 54.334 55.300 0.117 0.000 0.916 43 M CB 2.524 35.199 32.600 0.125 0.000 1.630 43 M HN 0.237 nan 8.290 nan 0.000 0.442 44 V N 4.044 124.024 119.914 0.110 0.000 2.439 44 V HA 0.439 4.560 4.120 0.000 0.000 0.282 44 V C 0.019 176.160 176.094 0.078 0.000 1.039 44 V CA -0.604 61.749 62.300 0.087 0.000 0.913 44 V CB 1.550 33.411 31.823 0.063 0.000 0.983 44 V HN 0.693 nan 8.190 nan 0.000 0.460 45 I N 4.671 125.263 120.570 0.037 0.000 2.441 45 I HA 0.296 4.467 4.170 0.000 0.000 0.287 45 I C 0.209 176.281 176.117 -0.076 0.000 1.049 45 I CA 0.022 61.273 61.300 -0.083 0.000 1.381 45 I CB 0.635 38.513 38.000 -0.204 0.000 1.409 45 I HN 0.549 nan 8.210 nan 0.000 0.523 46 E N 6.549 126.689 120.200 -0.101 0.000 2.185 46 E HA 0.289 4.639 4.350 0.000 0.000 0.261 46 E C -1.000 175.542 176.600 -0.098 0.000 0.879 46 E CA -0.562 55.800 56.400 -0.062 0.000 0.756 46 E CB 1.587 31.273 29.700 -0.023 0.000 1.152 46 E HN 0.511 nan 8.360 nan 0.000 0.416 47 E N 3.216 123.377 120.200 -0.065 0.000 2.257 47 E HA 0.164 4.514 4.350 0.000 0.000 0.278 47 E C -0.049 176.545 176.600 -0.009 0.000 1.049 47 E CA 0.042 56.414 56.400 -0.047 0.000 0.876 47 E CB 0.668 30.368 29.700 0.000 0.000 1.035 47 E HN 0.328 nan 8.360 nan 0.000 0.419 48 K N 1.792 122.183 120.400 -0.015 0.000 2.568 48 K HA 0.389 4.709 4.320 0.000 0.000 0.273 48 K C -0.995 175.574 176.600 -0.052 0.000 0.951 48 K CA -1.077 55.203 56.287 -0.011 0.000 0.854 48 K CB 1.492 33.976 32.500 -0.026 0.000 1.424 48 K HN 0.052 nan 8.250 nan 0.000 0.427 49 K N 2.225 122.573 120.400 -0.086 0.000 2.350 49 K HA 0.286 4.606 4.320 0.000 0.000 0.279 49 K C 0.122 176.625 176.600 -0.162 0.000 1.027 49 K CA -0.307 55.858 56.287 -0.205 0.000 0.969 49 K CB 0.367 32.740 32.500 -0.210 0.000 0.954 49 K HN 0.592 nan 8.250 nan 0.000 0.474 50 I N -1.271 119.173 120.570 -0.209 0.000 2.740 50 I HA 0.462 4.632 4.170 0.000 0.000 0.303 50 I C -0.659 175.326 176.117 -0.220 0.000 1.044 50 I CA -1.316 59.878 61.300 -0.177 0.000 1.064 50 I CB 1.926 39.835 38.000 -0.152 0.000 1.249 50 I HN 0.079 nan 8.210 nan 0.000 0.433 51 V N 5.444 125.257 119.914 -0.168 0.000 2.370 51 V HA 0.290 4.410 4.120 0.000 0.000 0.283 51 V C 0.878 176.867 176.094 -0.175 0.000 1.023 51 V CA -0.366 61.831 62.300 -0.172 0.000 0.857 51 V CB 1.361 33.117 31.823 -0.113 0.000 0.985 51 V HN 0.842 nan 8.190 nan 0.000 0.443 52 I N 0.503 120.924 120.570 -0.247 0.000 4.057 52 I HA 0.441 4.612 4.170 0.000 0.000 0.334 52 I C 0.190 176.223 176.117 -0.141 0.000 1.308 52 I CA 0.028 61.188 61.300 -0.234 0.000 1.125 52 I CB 0.564 38.297 38.000 -0.444 0.000 1.034 52 I HN 0.671 nan 8.210 nan 0.000 0.401 53 D N -0.303 120.031 120.400 -0.110 0.000 2.677 53 D HA 0.111 4.751 4.640 0.000 0.000 0.298 53 D C -0.180 176.110 176.300 -0.016 0.000 1.250 53 D CA -0.260 53.728 54.000 -0.019 0.000 0.888 53 D CB 0.498 41.343 40.800 0.075 0.000 1.397 53 D HN 0.040 nan 8.370 nan 0.000 0.461 54 D N -0.902 119.503 120.400 0.009 0.000 2.349 54 D HA 0.128 4.769 4.640 0.000 0.000 0.224 54 D C 1.211 177.522 176.300 0.017 0.000 1.029 54 D CA 0.441 54.445 54.000 0.007 0.000 0.879 54 D CB -0.296 40.510 40.800 0.009 0.000 0.906 54 D HN 0.442 nan 8.370 nan 0.000 0.528 55 A N -0.042 122.800 122.820 0.036 0.000 2.307 55 A HA 0.551 4.871 4.320 0.000 0.000 0.218 55 A C 1.865 179.469 177.584 0.034 0.000 1.228 55 A CA 0.272 52.341 52.037 0.053 0.000 0.857 55 A CB -0.702 18.366 19.000 0.113 0.000 0.897 55 A HN 0.515 nan 8.150 nan 0.000 0.495 56 G N -0.637 108.162 108.800 -0.003 0.000 2.153 56 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 56 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 56 G C 0.341 175.208 174.900 -0.054 0.000 0.994 56 G CA 0.439 45.522 45.100 -0.029 0.000 0.698 56 G HN 0.593 nan 8.290 nan 0.000 0.521 57 T N 1.071 115.578 114.554 -0.078 0.000 2.928 57 T HA 0.409 4.759 4.350 0.000 0.000 0.305 57 T C 0.409 174.958 174.700 -0.251 0.000 1.035 57 T CA 0.521 62.523 62.100 -0.165 0.000 1.145 57 T CB 1.134 69.799 68.868 -0.339 0.000 0.963 57 T HN 0.471 nan 8.240 nan 0.000 0.545 58 E N 1.402 121.466 120.200 -0.225 0.000 2.207 58 E HA 0.586 4.937 4.350 0.000 0.000 0.270 58 E C -0.930 175.468 176.600 -0.338 0.000 0.927 58 E CA -0.838 55.401 56.400 -0.268 0.000 0.799 58 E CB 1.900 31.475 29.700 -0.208 0.000 1.172 58 E HN 0.241 nan 8.360 nan 0.000 0.404 59 V N 2.431 122.083 119.914 -0.436 0.000 2.680 59 V HA 0.131 4.251 4.120 0.000 0.000 0.309 59 V C -0.450 175.417 176.094 -0.378 0.000 1.052 59 V CA -0.839 61.195 62.300 -0.445 0.000 0.908 59 V CB 1.728 33.060 31.823 -0.818 0.000 1.001 59 V HN 0.701 nan 8.190 nan 0.000 0.431 60 H N 3.630 122.619 119.070 -0.135 0.000 3.109 60 H HA 0.399 4.955 4.556 0.000 0.000 0.266 60 H C 0.471 175.698 175.328 -0.169 0.000 1.334 60 H CA 0.169 56.151 56.048 -0.109 0.000 1.456 60 H CB 0.733 30.465 29.762 -0.049 0.000 1.587 60 H HN 0.778 nan 8.280 nan 0.000 0.500 61 A N 4.019 126.775 122.820 -0.106 0.000 2.351 61 A HA 0.418 4.739 4.320 0.000 0.000 0.257 61 A C 0.420 177.917 177.584 -0.145 0.000 1.087 61 A CA -0.313 51.660 52.037 -0.107 0.000 0.798 61 A CB 0.411 19.364 19.000 -0.079 0.000 1.033 61 A HN 0.711 nan 8.150 nan 0.000 0.488 62 M N 2.112 121.588 119.600 -0.207 0.000 2.022 62 M HA 0.472 4.952 4.480 0.000 0.000 0.298 62 M C -0.335 175.764 176.300 -0.336 0.000 0.909 62 M CA 0.048 55.153 55.300 -0.324 0.000 0.914 62 M CB 1.773 34.107 32.600 -0.443 0.000 1.486 62 M HN 0.718 nan 8.290 nan 0.000 0.415 63 A N 3.222 125.870 122.820 -0.286 0.000 2.310 63 A HA 0.755 5.075 4.320 0.000 0.000 0.304 63 A C -0.883 176.625 177.584 -0.126 0.000 1.231 63 A CA -0.531 51.414 52.037 -0.153 0.000 0.799 63 A CB 0.340 19.309 19.000 -0.052 0.000 1.162 63 A HN 0.672 nan 8.150 nan 0.000 0.486 64 F N 2.165 122.111 119.950 -0.007 0.000 2.602 64 F HA 0.093 4.621 4.527 0.000 0.000 0.385 64 F C 1.476 177.308 175.800 0.055 0.000 1.063 64 F CA 1.454 59.475 58.000 0.035 0.000 1.233 64 F CB 0.084 39.165 39.000 0.135 0.000 1.067 64 F HN 0.852 nan 8.300 nan 0.000 0.564 65 N N 1.893 120.730 118.700 0.228 0.000 2.753 65 N HA -0.222 4.518 4.740 0.000 0.000 0.251 65 N C 0.974 176.552 175.510 0.113 0.000 1.097 65 N CA 1.330 54.475 53.050 0.157 0.000 0.786 65 N CB -1.084 37.508 38.487 0.175 0.000 1.137 65 N HN 1.150 nan 8.380 nan 0.000 0.566 66 G N -2.505 106.343 108.800 0.080 0.000 2.162 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 66 G C 0.152 175.084 174.900 0.053 0.000 0.976 66 G CA 1.444 46.572 45.100 0.048 0.000 0.655 66 G HN 1.363 nan 8.290 nan 0.000 0.533 67 T N -2.814 111.790 114.554 0.084 0.000 2.924 67 T HA 0.734 5.084 4.350 0.000 0.000 0.291 67 T C -0.652 174.096 174.700 0.080 0.000 1.045 67 T CA -0.513 61.634 62.100 0.078 0.000 1.015 67 T CB 3.029 71.954 68.868 0.097 0.000 1.103 67 T HN 0.833 nan 8.240 nan 0.000 0.496 68 V N 3.638 123.585 119.914 0.055 0.000 2.376 68 V HA 0.475 4.596 4.120 0.000 0.000 0.287 68 V C -2.118 173.973 176.094 -0.005 0.000 1.015 68 V CA -1.864 60.463 62.300 0.046 0.000 0.834 68 V CB 1.396 33.267 31.823 0.080 0.000 1.001 68 V HN 0.846 nan 8.190 nan 0.000 0.428 69 P HA 0.206 nan 4.420 nan 0.000 0.275 69 P C 0.402 177.771 177.300 0.114 0.000 1.266 69 P CA 0.055 63.157 63.100 0.005 0.000 0.793 69 P CB 0.879 32.538 31.700 -0.068 0.000 1.074 70 G N 0.555 109.467 108.800 0.186 0.000 2.664 70 G HA2 0.275 4.236 3.960 0.000 0.000 0.242 70 G HA3 0.275 4.236 3.960 0.000 0.000 0.242 70 G C -2.267 172.818 174.900 0.308 0.000 1.225 70 G CA -0.857 44.420 45.100 0.295 0.000 0.849 70 G HN 0.427 nan 8.290 nan 0.000 0.581 71 P HA 0.137 nan 4.420 nan 0.000 0.274 71 P C -0.395 177.042 177.300 0.228 0.000 1.237 71 P CA -0.617 62.652 63.100 0.282 0.000 0.793 71 P CB 1.170 33.002 31.700 0.219 0.000 0.977 72 L N 2.666 123.981 121.223 0.154 0.000 2.360 72 L HA 0.235 4.575 4.340 0.000 0.000 0.276 72 L C 0.285 177.197 176.870 0.069 0.000 1.121 72 L CA 0.317 55.126 54.840 -0.051 0.000 0.845 72 L CB -0.260 41.689 42.059 -0.183 0.000 1.143 72 L HN 0.298 nan 8.230 nan 0.000 0.452 73 M N 5.098 124.664 119.600 -0.057 0.000 2.238 73 M HA 0.455 4.935 4.480 0.000 0.000 0.350 73 M C -0.985 175.329 176.300 0.024 0.000 1.138 73 M CA -0.641 54.528 55.300 -0.218 0.000 1.040 73 M CB 1.689 33.763 32.600 -0.876 0.000 1.639 73 M HN 0.259 nan 8.290 nan 0.000 0.451 74 V N 4.500 124.644 119.914 0.384 0.000 2.444 74 V HA 0.706 4.826 4.120 0.000 0.000 0.294 74 V C -0.213 176.028 176.094 0.246 0.000 1.022 74 V CA -0.717 61.652 62.300 0.115 0.000 0.850 74 V CB 1.568 33.212 31.823 -0.297 0.000 0.992 74 V HN 0.763 nan 8.190 nan 0.000 0.426 75 V N 1.882 121.840 119.914 0.073 0.000 3.156 75 V HA 0.752 4.872 4.120 0.000 0.000 0.310 75 V C -1.010 175.018 176.094 -0.108 0.000 1.234 75 V CA -0.863 61.491 62.300 0.089 0.000 1.065 75 V CB 2.301 34.171 31.823 0.079 0.000 1.088 75 V HN 0.819 nan 8.190 nan 0.000 0.451 76 H N -0.243 118.853 119.070 0.044 0.000 2.616 76 H HA 0.562 5.119 4.556 0.000 0.000 0.353 76 H C -0.192 175.134 175.328 -0.002 0.000 1.170 76 H CA -0.274 55.794 56.048 0.033 0.000 1.212 76 H CB 1.271 31.049 29.762 0.026 0.000 1.653 76 H HN 0.900 nan 8.280 nan 0.000 0.537 77 Q N 1.341 121.211 119.800 0.117 0.000 2.283 77 Q HA -0.099 4.242 4.340 0.000 0.000 0.301 77 Q C -0.366 175.632 176.000 -0.003 0.000 1.063 77 Q CA 0.624 56.454 55.803 0.046 0.000 0.952 77 Q CB 0.139 28.914 28.738 0.061 0.000 1.166 77 Q HN 0.727 nan 8.270 nan 0.000 0.381 78 D N 1.635 121.980 120.400 -0.091 0.000 2.911 78 D HA -0.166 4.474 4.640 0.000 0.000 0.199 78 D C -0.818 175.338 176.300 -0.239 0.000 1.041 78 D CA 1.114 55.007 54.000 -0.178 0.000 1.013 78 D CB -0.603 40.141 40.800 -0.092 0.000 1.093 78 D HN 0.617 nan 8.370 nan 0.000 0.431 79 D N -0.594 119.709 120.400 -0.161 0.000 2.363 79 D HA 0.186 4.826 4.640 0.000 0.000 0.240 79 D C 0.480 176.539 176.300 -0.403 0.000 1.236 79 D CA 0.361 54.276 54.000 -0.140 0.000 0.927 79 D CB 0.220 41.006 40.800 -0.023 0.000 1.150 79 D HN 0.074 nan 8.370 nan 0.000 0.458 80 Y N -0.055 120.151 120.300 -0.157 0.000 2.360 80 Y HA 0.382 4.932 4.550 0.000 0.000 0.337 80 Y C 0.261 175.961 175.900 -0.334 0.000 1.039 80 Y CA -0.792 57.149 58.100 -0.265 0.000 1.109 80 Y CB 1.232 39.582 38.460 -0.184 0.000 1.201 80 Y HN 0.109 nan 8.280 nan 0.000 0.458 81 L N 3.580 124.487 121.223 -0.526 0.000 2.272 81 L HA 0.460 4.801 4.340 0.000 0.000 0.289 81 L C -0.586 176.068 176.870 -0.359 0.000 1.032 81 L CA -0.379 54.171 54.840 -0.484 0.000 0.810 81 L CB 0.907 42.411 42.059 -0.924 0.000 1.205 81 L HN 0.725 nan 8.230 nan 0.000 0.422 82 E N 5.060 125.202 120.200 -0.098 0.000 2.141 82 E HA 0.301 4.651 4.350 0.000 0.000 0.259 82 E C -1.564 175.067 176.600 0.050 0.000 0.883 82 E CA -0.775 55.601 56.400 -0.040 0.000 0.744 82 E CB 1.469 31.144 29.700 -0.043 0.000 1.150 82 E HN 0.503 nan 8.360 nan 0.000 0.420 83 L N 4.036 125.303 121.223 0.073 0.000 2.282 83 L HA 0.455 4.795 4.340 0.000 0.000 0.288 83 L C -0.746 176.188 176.870 0.107 0.000 1.033 83 L CA -0.028 54.892 54.840 0.135 0.000 0.807 83 L CB 1.821 43.994 42.059 0.190 0.000 1.209 83 L HN 0.361 nan 8.230 nan 0.000 0.423 84 T N 6.511 121.122 114.554 0.096 0.000 2.733 84 T HA 0.463 4.813 4.350 0.000 0.000 0.294 84 T C -0.620 174.136 174.700 0.093 0.000 0.956 84 T CA -0.061 62.087 62.100 0.080 0.000 0.987 84 T CB 0.487 69.390 68.868 0.058 0.000 0.920 84 T HN 0.448 nan 8.240 nan 0.000 0.470 85 L N 5.662 126.944 121.223 0.099 0.000 2.313 85 L HA 0.671 5.011 4.340 0.000 0.000 0.283 85 L C -1.104 175.830 176.870 0.106 0.000 1.013 85 L CA -0.537 54.373 54.840 0.118 0.000 0.816 85 L CB 0.858 43.003 42.059 0.142 0.000 1.236 85 L HN 0.601 nan 8.230 nan 0.000 0.419 86 I N 4.514 125.147 120.570 0.104 0.000 2.436 86 I HA 0.379 4.549 4.170 0.000 0.000 0.289 86 I C -0.597 175.573 176.117 0.088 0.000 1.010 86 I CA -0.590 60.761 61.300 0.085 0.000 1.098 86 I CB 1.807 39.848 38.000 0.069 0.000 1.266 86 I HN 0.542 nan 8.210 nan 0.000 0.434 87 N N 8.337 127.091 118.700 0.089 0.000 2.621 87 N HA 0.425 5.165 4.740 0.000 0.000 0.237 87 N C -2.730 172.825 175.510 0.075 0.000 0.997 87 N CA -2.159 50.952 53.050 0.102 0.000 0.918 87 N CB 1.130 39.700 38.487 0.138 0.000 1.122 87 N HN 0.131 nan 8.380 nan 0.000 0.510 88 P HA 0.076 nan 4.420 nan 0.000 0.270 88 P C 0.434 177.761 177.300 0.045 0.000 1.223 88 P CA -0.027 63.101 63.100 0.047 0.000 0.785 88 P CB 0.549 32.273 31.700 0.039 0.000 0.923 89 E N -0.359 119.862 120.200 0.035 0.000 2.338 89 E HA -0.160 4.190 4.350 0.000 0.000 0.197 89 E C 0.908 177.525 176.600 0.028 0.000 1.007 89 E CA 1.381 57.798 56.400 0.029 0.000 0.849 89 E CB -0.987 28.727 29.700 0.023 0.000 0.774 89 E HN 0.462 nan 8.360 nan 0.000 0.506 90 T N -1.526 113.046 114.554 0.030 0.000 3.035 90 T HA -0.033 4.317 4.350 0.000 0.000 0.268 90 T C 0.803 175.523 174.700 0.033 0.000 1.109 90 T CA 0.137 62.255 62.100 0.029 0.000 1.119 90 T CB -0.254 68.630 68.868 0.027 0.000 0.900 90 T HN -0.015 nan 8.240 nan 0.000 0.503 91 N N 1.951 120.677 118.700 0.043 0.000 2.445 91 N HA 0.279 5.020 4.740 0.000 0.000 0.264 91 N C 1.392 176.927 175.510 0.041 0.000 1.227 91 N CA 0.482 53.566 53.050 0.057 0.000 0.963 91 N CB 1.418 39.968 38.487 0.105 0.000 1.188 91 N HN 0.477 nan 8.380 nan 0.000 0.491 92 T N -2.909 111.666 114.554 0.035 0.000 2.969 92 T HA 0.330 4.680 4.350 0.000 0.000 0.250 92 T C 0.686 175.376 174.700 -0.017 0.000 1.021 92 T CA 0.098 62.204 62.100 0.011 0.000 1.003 92 T CB 0.057 68.931 68.868 0.010 0.000 1.040 92 T HN 0.215 nan 8.240 nan 0.000 0.492 93 L N 1.696 122.885 121.223 -0.056 0.000 2.330 93 L HA 0.596 4.937 4.340 0.000 0.000 0.271 93 L C 0.227 176.889 176.870 -0.347 0.000 1.013 93 L CA -1.373 53.363 54.840 -0.173 0.000 0.816 93 L CB 1.851 43.789 42.059 -0.202 0.000 1.287 93 L HN 0.148 nan 8.230 nan 0.000 0.435 94 M N 2.320 121.759 119.600 -0.268 0.000 2.238 94 M HA 0.231 4.711 4.480 0.000 0.000 0.347 94 M C -0.986 175.041 176.300 -0.456 0.000 1.173 94 M CA 0.527 55.676 55.300 -0.252 0.000 1.147 94 M CB 0.136 32.664 32.600 -0.119 0.000 1.547 94 M HN 0.543 nan 8.290 nan 0.000 0.455 95 H N 2.800 121.888 119.070 0.031 0.000 2.949 95 H HA 0.604 5.160 4.556 0.000 0.000 0.356 95 H C -0.872 174.471 175.328 0.025 0.000 1.212 95 H CA -0.691 55.368 56.048 0.018 0.000 1.136 95 H CB 1.792 31.561 29.762 0.010 0.000 1.869 95 H HN 0.786 nan 8.280 nan 0.000 0.556 96 N N 0.312 119.126 118.700 0.189 0.000 3.439 96 N HA 0.398 5.138 4.740 0.000 0.000 0.313 96 N C -1.460 174.173 175.510 0.204 0.000 1.598 96 N CA -0.701 52.440 53.050 0.152 0.000 0.830 96 N CB 1.874 40.407 38.487 0.078 0.000 1.849 96 N HN 0.618 nan 8.380 nan 0.000 0.598 97 I N -0.580 120.056 120.570 0.109 0.000 2.644 97 I HA 0.341 4.512 4.170 0.000 0.000 0.291 97 I C -1.867 174.175 176.117 -0.125 0.000 1.180 97 I CA -0.500 60.793 61.300 -0.012 0.000 1.040 97 I CB 1.897 39.782 38.000 -0.192 0.000 1.255 97 I HN 0.597 nan 8.210 nan 0.000 0.422 98 D N 7.252 127.494 120.400 -0.263 0.000 2.440 98 D HA 0.322 4.962 4.640 0.000 0.000 0.239 98 D C -1.499 174.590 176.300 -0.351 0.000 1.084 98 D CA -0.074 53.768 54.000 -0.264 0.000 0.843 98 D CB 0.813 41.395 40.800 -0.363 0.000 1.097 98 D HN 0.199 nan 8.370 nan 0.000 0.531 99 F N 3.005 122.818 119.950 -0.228 0.000 2.391 99 F HA 0.250 4.777 4.527 0.001 0.000 0.359 99 F C 1.908 177.607 175.800 -0.168 0.000 1.122 99 F CA -0.496 57.352 58.000 -0.253 0.000 1.120 99 F CB 1.058 39.719 39.000 -0.565 0.000 1.142 99 F HN 0.511 nan 8.300 nan 0.000 0.483 100 H N 1.987 121.067 119.070 0.017 0.000 2.489 100 H HA -0.141 4.415 4.556 0.001 0.000 0.293 100 H C 1.951 177.213 175.328 -0.110 0.000 1.066 100 H CA 0.605 56.683 56.048 0.050 0.000 1.305 100 H CB 0.417 30.314 29.762 0.226 0.000 1.386 100 H HN 0.766 nan 8.280 nan 0.000 0.551 101 A N 1.103 123.738 122.820 -0.308 0.000 2.066 101 A HA 0.202 4.522 4.320 0.000 0.000 0.218 101 A C 1.456 178.651 177.584 -0.649 0.000 1.157 101 A CA 0.646 52.072 52.037 -1.017 0.000 0.670 101 A CB -0.091 18.367 19.000 -0.904 0.000 0.804 101 A HN 0.334 nan 8.150 nan 0.000 0.453 102 A N -0.949 121.452 122.820 -0.699 0.000 2.264 102 A HA 0.617 4.937 4.320 0.000 0.000 0.304 102 A C -0.038 177.359 177.584 -0.313 0.000 1.100 102 A CA -0.156 51.425 52.037 -0.759 0.000 0.839 102 A CB 0.470 18.711 19.000 -1.264 0.000 1.121 102 A HN 0.157 nan 8.150 nan 0.000 0.496 103 T N 0.566 115.009 114.554 -0.185 0.000 2.815 103 T HA 0.673 5.023 4.350 0.000 0.000 0.289 103 T C 0.008 174.676 174.700 -0.052 0.000 1.000 103 T CA 0.528 62.576 62.100 -0.086 0.000 0.958 103 T CB 0.871 69.713 68.868 -0.043 0.000 0.944 103 T HN 2.166 nan 8.240 nan 0.000 0.442 104 G N 1.916 110.691 108.800 -0.043 0.000 2.539 104 G HA2 0.429 4.389 3.960 0.000 0.000 0.686 104 G HA3 0.429 4.389 3.960 0.000 0.000 0.686 104 G C 0.135 175.025 174.900 -0.017 0.000 1.258 104 G CA -0.295 44.794 45.100 -0.019 0.000 0.846 104 G HN 1.728 nan 8.290 nan 0.000 0.647 105 A N -0.290 122.529 122.820 -0.002 0.000 2.596 105 A HA 0.100 4.421 4.320 0.000 0.000 0.300 105 A C 1.448 179.033 177.584 0.002 0.000 1.495 105 A CA 1.675 53.715 52.037 0.005 0.000 0.769 105 A CB -1.876 17.133 19.000 0.014 0.000 1.047 105 A HN 2.547 nan 8.150 nan 0.000 0.436 106 L N -3.635 117.587 121.223 -0.002 0.000 3.634 106 L HA -0.263 4.077 4.340 0.000 0.000 0.423 106 L C 1.581 178.444 176.870 -0.011 0.000 1.253 106 L CA 0.773 55.614 54.840 0.001 0.000 0.885 106 L CB -2.043 40.025 42.059 0.014 0.000 1.789 106 L HN 2.351 nan 8.230 nan 0.000 0.904 107 G N -1.646 107.135 108.800 -0.032 0.000 2.155 107 G HA2 0.021 3.981 3.960 0.000 0.000 0.257 107 G HA3 0.021 3.981 3.960 0.000 0.000 0.257 107 G C 1.162 176.039 174.900 -0.038 0.000 0.983 107 G CA 0.747 45.812 45.100 -0.060 0.000 0.676 107 G HN 1.871 nan 8.290 nan 0.000 0.528 108 G N -1.884 106.914 108.800 -0.005 0.000 2.253 108 G HA2 0.118 4.078 3.960 0.000 0.000 0.209 108 G HA3 0.118 4.078 3.960 0.000 0.000 0.209 108 G C 1.944 176.871 174.900 0.046 0.000 0.997 108 G CA 1.050 46.179 45.100 0.050 0.000 0.640 108 G HN 1.829 nan 8.290 nan 0.000 0.496 109 G N 0.897 109.707 108.800 0.017 0.000 2.442 109 G HA2 0.197 4.157 3.960 0.000 0.000 0.219 109 G HA3 0.197 4.157 3.960 0.000 0.000 0.219 109 G C 1.739 176.655 174.900 0.027 0.000 1.141 109 G CA 1.865 46.976 45.100 0.018 0.000 0.763 109 G HN 1.489 nan 8.290 nan 0.000 0.554 110 G N 0.229 109.043 108.800 0.024 0.000 2.509 110 G HA2 0.041 4.002 3.960 0.000 0.000 0.218 110 G HA3 0.041 4.002 3.960 0.000 0.000 0.218 110 G C 1.439 176.356 174.900 0.028 0.000 1.124 110 G CA 0.329 45.443 45.100 0.023 0.000 0.776 110 G HN 0.450 nan 8.290 nan 0.000 0.547 111 L N 0.664 121.910 121.223 0.038 0.000 2.766 111 L HA 0.209 4.549 4.340 0.000 0.000 0.242 111 L C 1.620 178.523 176.870 0.054 0.000 1.136 111 L CA 0.741 55.608 54.840 0.044 0.000 0.933 111 L CB 0.614 42.703 42.059 0.049 0.000 1.241 111 L HN 0.246 nan 8.230 nan 0.000 0.522 112 T N -5.088 109.502 114.554 0.059 0.000 3.231 112 T HA 0.209 4.560 4.350 0.000 0.000 0.292 112 T C 0.309 175.051 174.700 0.070 0.000 1.001 112 T CA -0.431 61.714 62.100 0.074 0.000 0.920 112 T CB -0.046 68.880 68.868 0.098 0.000 1.140 112 T HN 0.074 nan 8.240 nan 0.000 0.525 113 E N 2.686 122.916 120.200 0.049 0.000 2.220 113 E HA 0.335 4.685 4.350 0.000 0.000 0.272 113 E C -0.040 176.583 176.600 0.038 0.000 1.099 113 E CA -0.190 56.232 56.400 0.037 0.000 0.907 113 E CB 0.308 30.017 29.700 0.016 0.000 1.022 113 E HN 0.701 nan 8.360 nan 0.000 0.428 114 I N 0.582 121.182 120.570 0.051 0.000 2.418 114 I HA 0.380 4.550 4.170 0.000 0.000 0.287 114 I C -0.366 175.771 176.117 0.034 0.000 1.008 114 I CA -1.017 60.314 61.300 0.052 0.000 1.104 114 I CB 1.396 39.443 38.000 0.077 0.000 1.264 114 I HN 0.181 nan 8.210 nan 0.000 0.438 115 N N 6.041 124.752 118.700 0.017 0.000 2.424 115 N HA 0.331 5.072 4.740 0.000 0.000 0.257 115 N C -2.583 172.940 175.510 0.023 0.000 1.250 115 N CA -1.149 51.903 53.050 0.002 0.000 0.946 115 N CB 0.285 38.772 38.487 -0.001 0.000 1.175 115 N HN 0.442 nan 8.380 nan 0.000 0.477 116 P HA 0.004 nan 4.420 nan 0.000 0.262 116 P C 0.560 177.878 177.300 0.030 0.000 1.182 116 P CA 1.002 64.123 63.100 0.034 0.000 0.761 116 P CB 0.365 32.080 31.700 0.025 0.000 0.795 117 G N 1.493 110.314 108.800 0.036 0.000 2.175 117 G HA2 -0.201 3.760 3.960 0.000 0.000 0.244 117 G HA3 -0.201 3.760 3.960 0.000 0.000 0.244 117 G C -0.071 174.848 174.900 0.032 0.000 0.982 117 G CA -0.289 44.829 45.100 0.031 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.054 120.170 120.200 0.039 0.000 2.263 118 E HA 0.653 5.004 4.350 0.000 0.000 0.264 118 E C 0.034 176.665 176.600 0.051 0.000 0.923 118 E CA -0.833 55.591 56.400 0.040 0.000 0.802 118 E CB 1.653 31.376 29.700 0.037 0.000 1.228 118 E HN 0.477 nan 8.360 nan 0.000 0.417 119 K N -0.337 120.092 120.400 0.049 0.000 2.466 119 K HA 0.722 5.043 4.320 0.000 0.000 0.260 119 K C -1.030 175.603 176.600 0.055 0.000 1.011 119 K CA -0.715 55.606 56.287 0.057 0.000 0.871 119 K CB 2.444 34.974 32.500 0.050 0.000 1.404 119 K HN 0.412 nan 8.250 nan 0.000 0.450 120 T N 0.370 114.962 114.554 0.063 0.000 2.853 120 T HA 0.542 4.892 4.350 0.000 0.000 0.311 120 T C -1.741 172.998 174.700 0.066 0.000 1.307 120 T CA -0.815 61.322 62.100 0.062 0.000 1.019 120 T CB 1.012 69.921 68.868 0.069 0.000 1.264 120 T HN 0.576 nan 8.240 nan 0.000 0.497 121 I N 3.627 124.232 120.570 0.058 0.000 2.447 121 I HA 0.541 4.711 4.170 0.000 0.000 0.287 121 I C -1.153 175.003 176.117 0.064 0.000 1.023 121 I CA -0.958 60.377 61.300 0.058 0.000 1.083 121 I CB 1.892 39.913 38.000 0.035 0.000 1.245 121 I HN 0.411 nan 8.210 nan 0.000 0.434 122 L N 7.200 128.476 121.223 0.088 0.000 2.341 122 L HA 0.605 4.945 4.340 0.000 0.000 0.278 122 L C -0.596 176.323 176.870 0.082 0.000 1.005 122 L CA -0.193 54.710 54.840 0.105 0.000 0.818 122 L CB 1.557 43.717 42.059 0.169 0.000 1.259 122 L HN 0.593 nan 8.230 nan 0.000 0.418 123 R N 4.626 125.170 120.500 0.073 0.000 2.494 123 R HA 0.649 4.990 4.340 0.000 0.000 0.305 123 R C -1.773 174.604 176.300 0.128 0.000 0.959 123 R CA -0.566 55.556 56.100 0.036 0.000 0.864 123 R CB 1.187 31.491 30.300 0.006 0.000 1.159 123 R HN 0.673 nan 8.270 nan 0.000 0.446 124 F N 0.772 120.690 119.950 -0.053 0.000 2.599 124 F HA 0.506 5.033 4.527 0.000 0.000 0.311 124 F C -1.178 174.579 175.800 -0.072 0.000 1.076 124 F CA -1.254 56.708 58.000 -0.063 0.000 0.937 124 F CB 1.305 40.199 39.000 -0.177 0.000 1.282 124 F HN 0.274 nan 8.300 nan 0.000 0.460 125 K N 2.270 122.694 120.400 0.041 0.000 2.276 125 K HA 0.644 4.964 4.320 0.000 0.000 0.285 125 K C -0.375 176.140 176.600 -0.142 0.000 1.062 125 K CA -0.501 55.581 56.287 -0.341 0.000 0.918 125 K CB 1.125 33.428 32.500 -0.328 0.000 1.055 125 K HN 0.930 nan 8.250 nan 0.000 0.477 126 A N 4.005 126.644 122.820 -0.302 0.000 2.915 126 A HA 0.065 4.385 4.320 0.000 0.000 0.292 126 A C 1.044 178.565 177.584 -0.106 0.000 1.632 126 A CA -0.298 51.663 52.037 -0.127 0.000 1.337 126 A CB -0.630 18.262 19.000 -0.180 0.000 1.111 126 A HN 0.918 nan 8.150 nan 0.000 0.569 127 T N -1.238 113.273 114.554 -0.070 0.000 3.055 127 T HA 0.102 4.453 4.350 0.000 0.000 0.265 127 T C 0.633 175.334 174.700 0.002 0.000 1.111 127 T CA 0.831 62.901 62.100 -0.050 0.000 1.118 127 T CB -0.140 68.707 68.868 -0.035 0.000 0.909 127 T HN 0.507 nan 8.240 nan 0.000 0.501 128 K N 2.510 122.928 120.400 0.030 0.000 2.376 128 K HA 0.453 4.773 4.320 0.000 0.000 0.257 128 K C -3.072 173.667 176.600 0.231 0.000 0.939 128 K CA -2.448 53.918 56.287 0.132 0.000 0.809 128 K CB 2.280 34.901 32.500 0.202 0.000 1.121 128 K HN 0.068 nan 8.250 nan 0.000 0.425 129 P HA 0.311 nan 4.420 nan 0.000 0.285 129 P C -0.301 177.027 177.300 0.047 0.000 1.259 129 P CA -0.058 63.180 63.100 0.231 0.000 0.794 129 P CB 1.555 33.401 31.700 0.244 0.000 0.940 130 G N 1.063 109.775 108.800 -0.148 0.000 2.337 130 G HA2 0.351 4.312 3.960 0.000 0.000 0.298 130 G HA3 0.351 4.312 3.960 0.000 0.000 0.298 130 G C -1.133 173.376 174.900 -0.651 0.000 1.335 130 G CA -0.409 44.044 45.100 -1.078 0.000 0.875 130 G HN 0.488 nan 8.290 nan 0.000 0.579 131 V N -1.975 117.459 119.914 -0.800 0.000 2.539 131 V HA 0.928 5.048 4.120 0.000 0.000 0.292 131 V C -0.567 175.248 176.094 -0.466 0.000 1.045 131 V CA -0.883 61.210 62.300 -0.344 0.000 0.945 131 V CB 0.863 32.563 31.823 -0.204 0.000 0.993 131 V HN 0.759 nan 8.190 nan 0.000 0.464 132 F N 1.521 121.436 119.950 -0.059 0.000 2.591 132 F HA 0.619 5.146 4.527 0.001 0.000 0.309 132 F C 0.039 175.827 175.800 -0.019 0.000 1.098 132 F CA -1.017 56.991 58.000 0.013 0.000 0.937 132 F CB 2.205 41.250 39.000 0.074 0.000 1.250 132 F HN 0.428 nan 8.300 nan 0.000 0.447 133 V N 2.741 122.723 119.914 0.114 0.000 2.843 133 V HA 0.078 4.198 4.120 0.000 0.000 0.305 133 V C -0.680 175.291 176.094 -0.204 0.000 1.065 133 V CA -0.087 62.125 62.300 -0.146 0.000 1.116 133 V CB 0.577 32.245 31.823 -0.258 0.000 0.968 133 V HN 0.642 nan 8.190 nan 0.000 0.487 134 Y N 2.742 122.881 120.300 -0.268 0.000 2.536 134 Y HA 0.875 5.426 4.550 0.001 0.000 0.347 134 Y C -0.546 175.203 175.900 -0.253 0.000 1.000 134 Y CA -1.438 56.391 58.100 -0.452 0.000 1.051 134 Y CB 1.497 39.495 38.460 -0.771 0.000 1.259 134 Y HN 0.859 nan 8.280 nan 0.000 0.468 135 H N -0.071 118.972 119.070 -0.044 0.000 3.037 135 H HA 0.479 5.036 4.556 0.001 0.000 0.336 135 H C -1.493 173.979 175.328 0.240 0.000 1.323 135 H CA -1.490 54.639 56.048 0.135 0.000 1.159 135 H CB 0.692 30.471 29.762 0.029 0.000 1.882 135 H HN 1.138 nan 8.280 nan 0.000 0.535 136 C N 1.875 121.477 119.300 0.503 0.000 2.657 136 C HA 0.748 5.208 4.460 0.000 0.000 0.404 136 C C 0.737 175.920 174.990 0.321 0.000 1.291 136 C CA 0.735 59.954 59.018 0.336 0.000 2.218 136 C CB -0.972 26.910 27.740 0.237 0.000 2.687 136 C HN 1.014 nan 8.230 nan 0.000 0.634 137 A N 6.088 129.001 122.820 0.155 0.000 3.277 137 A HA 0.506 4.827 4.320 0.000 0.000 0.281 137 A C -2.934 174.657 177.584 0.012 0.000 1.179 137 A CA -0.653 51.466 52.037 0.135 0.000 0.879 137 A CB 0.202 19.315 19.000 0.188 0.000 1.374 137 A HN 0.704 nan 8.150 nan 0.000 0.590 138 P HA 0.369 nan 4.420 nan 0.000 0.276 138 P C -2.693 174.575 177.300 -0.055 0.000 1.243 138 P CA -1.074 61.944 63.100 -0.136 0.000 0.768 138 P CB 0.222 31.723 31.700 -0.332 0.000 0.856 139 P HA -0.005 nan 4.420 nan 0.000 0.262 139 P C 1.153 178.459 177.300 0.010 0.000 1.182 139 P CA 1.456 64.560 63.100 0.007 0.000 0.761 139 P CB 0.015 31.718 31.700 0.005 0.000 0.795 140 G N 3.014 111.834 108.800 0.033 0.000 2.205 140 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 140 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 140 G C 0.516 175.468 174.900 0.087 0.000 0.980 140 G CA 0.070 45.197 45.100 0.046 0.000 0.632 140 G HN 0.493 nan 8.290 nan 0.000 0.533 141 M N 0.625 120.288 119.600 0.104 0.000 2.687 141 M HA 0.306 4.786 4.480 0.000 0.000 0.413 141 M C 1.850 178.306 176.300 0.260 0.000 1.216 141 M CA -0.004 55.438 55.300 0.236 0.000 0.871 141 M CB 0.477 33.224 32.600 0.244 0.000 1.481 141 M HN 0.051 nan 8.290 nan 0.000 0.521 142 V N 2.358 122.372 119.914 0.168 0.000 2.223 142 V HA -0.145 3.975 4.120 0.000 0.000 0.244 142 V C -0.324 175.889 176.094 0.198 0.000 1.045 142 V CA 2.209 64.603 62.300 0.157 0.000 1.000 142 V CB -1.759 30.143 31.823 0.132 0.000 0.635 142 V HN 0.255 nan 8.190 nan 0.000 0.445 143 P HA -0.191 nan 4.420 nan 0.000 0.218 143 P C 1.424 178.875 177.300 0.251 0.000 1.149 143 P CA 1.578 64.763 63.100 0.142 0.000 0.817 143 P CB -0.179 31.566 31.700 0.075 0.000 0.785 144 W N 1.313 122.707 121.300 0.157 0.000 2.338 144 W HA -0.166 4.494 4.660 0.000 0.000 0.304 144 W C 2.458 179.107 176.519 0.217 0.000 1.212 144 W CA 1.598 59.063 57.345 0.199 0.000 1.264 144 W CB -1.326 28.331 29.460 0.328 0.000 1.142 144 W HN 0.109 nan 8.180 nan 0.000 0.512 145 H N -1.388 117.699 119.070 0.029 0.000 2.357 145 H HA -0.131 4.425 4.556 0.001 0.000 0.301 145 H C 2.171 177.458 175.328 -0.068 0.000 1.082 145 H CA 1.891 57.856 56.048 -0.138 0.000 1.342 145 H CB -0.389 29.369 29.762 -0.007 0.000 1.389 145 H HN 0.003 nan 8.280 nan 0.000 0.511 146 V N 1.271 121.267 119.914 0.136 0.000 2.295 146 V HA -0.188 3.933 4.120 0.000 0.000 0.246 146 V C 2.659 178.774 176.094 0.036 0.000 1.049 146 V CA 1.672 64.007 62.300 0.058 0.000 1.024 146 V CB -0.446 31.356 31.823 -0.036 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 V N -2.697 117.267 119.914 0.083 0.000 3.573 147 V HA 0.118 4.238 4.120 0.000 0.000 0.270 147 V C 1.570 177.800 176.094 0.227 0.000 1.221 147 V CA 1.311 63.706 62.300 0.158 0.000 1.163 147 V CB -0.170 31.823 31.823 0.285 0.000 0.847 147 V HN 0.414 nan 8.190 nan 0.000 0.468 148 S N 0.938 116.675 115.700 0.061 0.000 2.605 148 S HA 0.474 4.944 4.470 0.000 0.000 0.217 148 S C 1.579 176.230 174.600 0.086 0.000 0.958 148 S CA 0.647 58.858 58.200 0.018 0.000 0.919 148 S CB 0.221 63.204 63.200 -0.362 0.000 0.780 148 S HN 1.342 nan 8.310 nan 0.000 0.507 149 G N 1.596 110.451 108.800 0.091 0.000 2.141 149 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 149 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 149 G C 0.184 175.090 174.900 0.010 0.000 0.984 149 G CA 0.037 45.170 45.100 0.055 0.000 0.660 149 G HN 0.490 nan 8.290 nan 0.000 0.525 150 M N 1.625 121.214 119.600 -0.019 0.000 3.586 150 M HA 0.420 4.901 4.480 0.000 0.000 0.225 150 M C 0.276 176.725 176.300 0.249 0.000 1.428 150 M CA 0.120 55.396 55.300 -0.039 0.000 1.613 150 M CB -0.610 31.868 32.600 -0.204 0.000 1.063 150 M HN 0.576 nan 8.290 nan 0.000 0.593 151 N N -0.061 118.790 118.700 0.252 0.000 2.710 151 N HA 0.871 5.611 4.740 0.000 0.000 0.257 151 N C -0.824 174.582 175.510 -0.173 0.000 1.327 151 N CA -0.868 52.237 53.050 0.091 0.000 0.861 151 N CB 1.357 39.852 38.487 0.014 0.000 1.532 151 N HN 0.185 nan 8.380 nan 0.000 0.499 152 G N -0.809 107.530 108.800 -0.769 0.000 2.677 152 G HA2 0.892 4.852 3.960 0.000 0.000 0.283 152 G HA3 0.892 4.852 3.960 0.000 0.000 0.283 152 G C -1.794 172.578 174.900 -0.881 0.000 1.221 152 G CA -0.283 44.320 45.100 -0.829 0.000 0.851 152 G HN 1.080 nan 8.290 nan 0.000 0.504 153 A N -0.959 121.436 122.820 -0.709 0.000 2.609 153 A HA 0.814 5.134 4.320 0.000 0.000 0.291 153 A C -1.010 176.542 177.584 -0.053 0.000 1.096 153 A CA -0.183 51.648 52.037 -0.342 0.000 0.684 153 A CB 1.250 20.009 19.000 -0.400 0.000 1.282 153 A HN 1.898 nan 8.150 nan 0.000 0.412 154 I N -1.618 119.008 120.570 0.094 0.000 2.846 154 I HA 0.861 5.031 4.170 0.000 0.000 0.307 154 I C -0.712 175.443 176.117 0.062 0.000 1.053 154 I CA -1.161 60.190 61.300 0.085 0.000 1.050 154 I CB 2.191 40.300 38.000 0.182 0.000 1.239 154 I HN 0.783 nan 8.210 nan 0.000 0.439 155 M N 4.962 124.573 119.600 0.018 0.000 2.190 155 M HA 0.538 5.018 4.480 0.000 0.000 0.312 155 M C -1.856 174.482 176.300 0.064 0.000 0.990 155 M CA -0.684 54.642 55.300 0.044 0.000 0.927 155 M CB 1.777 34.361 32.600 -0.025 0.000 1.571 155 M HN 0.540 nan 8.290 nan 0.000 0.427 156 V N 6.804 126.812 119.914 0.156 0.000 2.294 156 V HA 0.335 4.455 4.120 0.000 0.000 0.272 156 V C 0.002 176.194 176.094 0.163 0.000 1.027 156 V CA -0.575 61.795 62.300 0.117 0.000 0.823 156 V CB 0.688 32.613 31.823 0.170 0.000 1.030 156 V HN 0.832 nan 8.190 nan 0.000 0.457 157 L N 7.021 128.225 121.223 -0.031 0.000 2.417 157 L HA 0.356 4.697 4.340 0.000 0.000 0.268 157 L C -2.057 174.837 176.870 0.040 0.000 1.158 157 L CA -1.593 53.215 54.840 -0.053 0.000 0.819 157 L CB 1.069 42.937 42.059 -0.319 0.000 1.112 157 L HN 0.372 nan 8.230 nan 0.000 0.458 158 P HA 0.079 nan 4.420 nan 0.000 0.269 158 P C -0.025 177.374 177.300 0.165 0.000 1.209 158 P CA -0.164 62.981 63.100 0.075 0.000 0.776 158 P CB 0.483 32.178 31.700 -0.009 0.000 0.876 159 R N 1.503 122.088 120.500 0.141 0.000 2.159 159 R HA -0.124 4.216 4.340 0.000 0.000 0.237 159 R C 0.839 177.185 176.300 0.077 0.000 1.131 159 R CA 1.154 57.331 56.100 0.128 0.000 0.982 159 R CB -0.186 30.136 30.300 0.035 0.000 0.868 159 R HN 0.531 nan 8.270 nan 0.000 0.453 160 E N 0.280 120.517 120.200 0.060 0.000 2.403 160 E HA 0.149 4.499 4.350 0.000 0.000 0.188 160 E C 0.725 177.425 176.600 0.166 0.000 1.056 160 E CA 0.266 56.717 56.400 0.085 0.000 0.892 160 E CB 0.301 30.036 29.700 0.058 0.000 1.049 160 E HN 0.426 nan 8.360 nan 0.000 0.465 161 G N 0.801 109.675 108.800 0.123 0.000 2.741 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 161 G C -0.269 174.665 174.900 0.055 0.000 1.364 161 G CA -0.527 44.608 45.100 0.059 0.000 0.866 161 G HN 0.192 nan 8.290 nan 0.000 0.555 162 L N 0.513 121.684 121.223 -0.087 0.000 2.436 162 L HA 0.633 4.973 4.340 0.000 0.000 0.265 162 L C 0.562 177.446 176.870 0.023 0.000 1.168 162 L CA -0.490 54.257 54.840 -0.156 0.000 0.815 162 L CB 0.993 42.855 42.059 -0.328 0.000 1.109 162 L HN 0.680 nan 8.230 nan 0.000 0.462 163 H N -1.106 117.891 119.070 -0.121 0.000 2.928 163 H HA 0.309 4.865 4.556 0.001 0.000 0.371 163 H C -0.859 174.442 175.328 -0.044 0.000 1.186 163 H CA -1.113 54.880 56.048 -0.092 0.000 1.134 163 H CB 1.290 31.021 29.762 -0.050 0.000 1.824 163 H HN 0.601 nan 8.280 nan 0.000 0.554 164 D N -0.300 120.043 120.400 -0.096 0.000 2.447 164 D HA 0.134 4.774 4.640 0.000 0.000 0.265 164 D C 1.574 177.892 176.300 0.030 0.000 1.250 164 D CA -0.242 53.666 54.000 -0.155 0.000 1.046 164 D CB 0.085 40.704 40.800 -0.302 0.000 1.095 164 D HN 0.643 nan 8.370 nan 0.000 0.555 165 G N -1.234 107.586 108.800 0.033 0.000 2.559 165 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 165 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 165 G C 0.912 175.841 174.900 0.047 0.000 1.126 165 G CA 0.329 45.461 45.100 0.053 0.000 0.778 165 G HN 0.404 nan 8.290 nan 0.000 0.543 166 K N -0.524 119.899 120.400 0.039 0.000 2.399 166 K HA 0.395 4.715 4.320 0.000 0.000 0.204 166 K C 1.343 177.971 176.600 0.045 0.000 1.023 166 K CA 0.411 56.719 56.287 0.034 0.000 1.127 166 K CB 0.804 33.317 32.500 0.022 0.000 0.856 166 K HN 0.161 nan 8.250 nan 0.000 0.514 167 G N 1.320 110.168 108.800 0.080 0.000 2.159 167 G HA2 -0.357 3.603 3.960 0.000 0.000 0.256 167 G HA3 -0.357 3.603 3.960 0.000 0.000 0.256 167 G C -0.047 174.965 174.900 0.188 0.000 0.977 167 G CA 0.227 45.419 45.100 0.155 0.000 0.652 167 G HN 0.306 nan 8.290 nan 0.000 0.531 168 K N 1.032 121.446 120.400 0.024 0.000 2.298 168 K HA 0.656 4.977 4.320 0.000 0.000 0.280 168 K C 1.046 177.458 176.600 -0.312 0.000 1.032 168 K CA 0.033 56.259 56.287 -0.102 0.000 0.958 168 K CB 0.519 32.961 32.500 -0.097 0.000 0.978 168 K HN 0.655 nan 8.250 nan 0.000 0.472 169 A N 4.712 127.256 122.820 -0.459 0.000 2.540 169 A HA 0.181 4.501 4.320 0.000 0.000 0.239 169 A C -0.472 176.852 177.584 -0.433 0.000 1.061 169 A CA 0.127 51.785 52.037 -0.631 0.000 0.758 169 A CB -0.079 18.656 19.000 -0.442 0.000 0.991 169 A HN 0.739 nan 8.150 nan 0.000 0.502 170 L N 2.794 123.750 121.223 -0.444 0.000 2.342 170 L HA 0.395 4.736 4.340 0.000 0.000 0.276 170 L C -0.343 176.431 176.870 -0.161 0.000 0.997 170 L CA -0.194 54.370 54.840 -0.460 0.000 0.838 170 L CB 2.061 43.622 42.059 -0.830 0.000 1.224 170 L HN 0.702 nan 8.230 nan 0.000 0.416 171 T N 1.897 116.474 114.554 0.038 0.000 2.791 171 T HA 0.439 4.790 4.350 0.000 0.000 0.288 171 T C -0.607 174.244 174.700 0.251 0.000 0.999 171 T CA -0.440 61.684 62.100 0.040 0.000 0.952 171 T CB 0.564 69.392 68.868 -0.067 0.000 0.938 171 T HN 0.291 nan 8.240 nan 0.000 0.444 172 Y N 0.818 121.273 120.300 0.260 0.000 2.307 172 Y HA 0.523 5.073 4.550 0.000 0.000 0.324 172 Y C 0.752 176.653 175.900 0.002 0.000 1.238 172 Y CA -1.135 57.000 58.100 0.058 0.000 1.280 172 Y CB 0.592 39.038 38.460 -0.024 0.000 1.248 172 Y HN 0.427 nan 8.280 nan 0.000 0.508 173 D N 1.141 121.618 120.400 0.129 0.000 2.240 173 D HA 0.039 4.679 4.640 0.000 0.000 0.206 173 D C -0.142 176.229 176.300 0.118 0.000 0.963 173 D CA 1.094 55.139 54.000 0.075 0.000 0.863 173 D CB 0.345 41.171 40.800 0.044 0.000 0.973 173 D HN 0.569 nan 8.370 nan 0.000 0.501 174 K N 0.151 120.641 120.400 0.149 0.000 2.477 174 K HA 0.590 4.911 4.320 0.000 0.000 0.255 174 K C -1.002 175.566 176.600 -0.053 0.000 0.952 174 K CA -0.651 55.653 56.287 0.029 0.000 0.826 174 K CB 3.324 35.789 32.500 -0.058 0.000 1.331 174 K HN -0.118 nan 8.250 nan 0.000 0.437 175 I N 1.662 122.106 120.570 -0.211 0.000 2.582 175 I HA 0.451 4.621 4.170 0.000 0.000 0.292 175 I C -1.789 174.112 176.117 -0.359 0.000 1.066 175 I CA -0.757 60.364 61.300 -0.299 0.000 1.053 175 I CB 1.256 39.057 38.000 -0.332 0.000 1.241 175 I HN 0.567 nan 8.210 nan 0.000 0.421 176 Y N 6.015 126.302 120.300 -0.022 0.000 2.499 176 Y HA 0.432 4.982 4.550 0.001 0.000 0.347 176 Y C -1.139 174.771 175.900 0.016 0.000 0.987 176 Y CA -0.570 57.501 58.100 -0.048 0.000 1.044 176 Y CB 1.796 40.180 38.460 -0.127 0.000 1.245 176 Y HN 0.420 nan 8.280 nan 0.000 0.461 177 Y N 2.335 122.657 120.300 0.037 0.000 2.328 177 Y HA 0.667 5.217 4.550 0.001 0.000 0.333 177 Y C -1.478 174.348 175.900 -0.123 0.000 0.958 177 Y CA -1.882 56.197 58.100 -0.035 0.000 1.167 177 Y CB 0.878 39.328 38.460 -0.016 0.000 1.151 177 Y HN 0.350 nan 8.280 nan 0.000 0.470 178 V N 6.531 126.183 119.914 -0.436 0.000 2.311 178 V HA 0.528 4.648 4.120 0.000 0.000 0.275 178 V C 0.536 176.083 176.094 -0.911 0.000 1.022 178 V CA -0.472 61.394 62.300 -0.724 0.000 0.830 178 V CB 1.037 32.420 31.823 -0.734 0.000 1.012 178 V HN 0.995 nan 8.190 nan 0.000 0.452 179 G N 3.525 111.766 108.800 -0.932 0.000 2.320 179 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 179 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 179 G C -0.460 174.267 174.900 -0.288 0.000 1.126 179 G CA -0.299 44.455 45.100 -0.578 0.000 0.896 179 G HN 0.713 nan 8.290 nan 0.000 0.436 180 E N 1.392 121.501 120.200 -0.151 0.000 2.175 180 E HA 0.432 4.782 4.350 0.000 0.000 0.278 180 E C -0.732 175.823 176.600 -0.074 0.000 0.969 180 E CA -0.671 55.765 56.400 0.061 0.000 0.796 180 E CB 1.217 31.089 29.700 0.288 0.000 1.104 180 E HN 0.345 nan 8.360 nan 0.000 0.395 181 Q N 3.429 123.117 119.800 -0.187 0.000 2.321 181 Q HA 0.207 4.547 4.340 0.000 0.000 0.270 181 Q C -1.825 173.879 176.000 -0.493 0.000 1.032 181 Q CA -0.835 54.723 55.803 -0.410 0.000 0.784 181 Q CB 1.382 29.702 28.738 -0.695 0.000 1.264 181 Q HN 0.553 nan 8.270 nan 0.000 0.448 182 D N 3.269 123.443 120.400 -0.376 0.000 2.249 182 D HA 0.320 4.960 4.640 0.000 0.000 0.246 182 D C -0.771 175.300 176.300 -0.382 0.000 1.114 182 D CA -0.113 53.694 54.000 -0.323 0.000 0.854 182 D CB 0.447 41.181 40.800 -0.109 0.000 1.132 182 D HN 0.207 nan 8.370 nan 0.000 0.461 183 F N 0.880 120.665 119.950 -0.275 0.000 2.538 183 F HA 0.380 4.907 4.527 0.000 0.000 0.325 183 F C -0.394 175.130 175.800 -0.461 0.000 1.066 183 F CA -1.155 56.727 58.000 -0.198 0.000 0.946 183 F CB 1.528 40.433 39.000 -0.158 0.000 1.199 183 F HN 0.195 nan 8.300 nan 0.000 0.473 184 Y N 1.320 121.795 120.300 0.292 0.000 2.662 184 Y HA 0.474 5.025 4.550 0.001 0.000 0.358 184 Y C -0.660 175.354 175.900 0.189 0.000 1.041 184 Y CA -0.900 57.325 58.100 0.208 0.000 1.184 184 Y CB 0.952 39.509 38.460 0.161 0.000 1.114 184 Y HN 0.139 nan 8.280 nan 0.000 0.650 185 V N 4.009 124.079 119.914 0.260 0.000 2.406 185 V HA 0.324 4.444 4.120 0.000 0.000 0.272 185 V C -2.145 174.173 176.094 0.373 0.000 1.043 185 V CA -2.333 60.107 62.300 0.233 0.000 0.915 185 V CB 1.123 32.947 31.823 0.002 0.000 0.988 185 V HN 0.356 nan 8.190 nan 0.000 0.466 186 P HA 0.239 nan 4.420 nan 0.000 0.267 186 P C -0.398 177.075 177.300 0.288 0.000 1.200 186 P CA 0.047 63.323 63.100 0.294 0.000 0.772 186 P CB 0.578 32.472 31.700 0.324 0.000 0.855 187 R N 1.306 121.895 120.500 0.148 0.000 2.832 187 R HA 0.428 4.768 4.340 0.000 0.000 0.271 187 R C 0.025 176.330 176.300 0.010 0.000 0.996 187 R CA -0.807 55.302 56.100 0.015 0.000 0.977 187 R CB 0.923 31.156 30.300 -0.111 0.000 1.168 187 R HN 0.484 nan 8.270 nan 0.000 0.482 188 D N -0.210 120.171 120.400 -0.031 0.000 2.506 188 D HA 0.037 4.677 4.640 0.000 0.000 0.272 188 D C 0.445 176.724 176.300 -0.036 0.000 1.214 188 D CA -0.468 53.516 54.000 -0.026 0.000 1.067 188 D CB 0.504 41.283 40.800 -0.035 0.000 1.117 188 D HN 0.269 nan 8.370 nan 0.000 0.578 189 E N -0.638 119.546 120.200 -0.028 0.000 2.265 189 E HA -0.122 4.229 4.350 0.000 0.000 0.196 189 E C 0.757 177.334 176.600 -0.038 0.000 0.996 189 E CA 0.772 57.156 56.400 -0.028 0.000 0.832 189 E CB -0.592 29.096 29.700 -0.019 0.000 0.756 189 E HN 0.538 nan 8.360 nan 0.000 0.491 190 N N -0.430 118.243 118.700 -0.046 0.000 2.383 190 N HA 0.112 4.852 4.740 0.000 0.000 0.192 190 N C 0.850 176.313 175.510 -0.078 0.000 1.141 190 N CA 0.418 53.436 53.050 -0.052 0.000 0.851 190 N CB 0.733 39.194 38.487 -0.045 0.000 0.976 190 N HN 0.180 nan 8.380 nan 0.000 0.465 191 G N 1.604 110.344 108.800 -0.101 0.000 2.159 191 G HA2 -0.355 3.606 3.960 0.000 0.000 0.256 191 G HA3 -0.355 3.606 3.960 0.000 0.000 0.256 191 G C 0.101 174.846 174.900 -0.259 0.000 0.977 191 G CA 0.245 45.247 45.100 -0.164 0.000 0.652 191 G HN 0.473 nan 8.290 nan 0.000 0.531 192 K N 0.209 120.496 120.400 -0.188 0.000 2.205 192 K HA 0.529 4.849 4.320 0.000 0.000 0.279 192 K C 0.097 176.588 176.600 -0.180 0.000 1.027 192 K CA -0.885 55.295 56.287 -0.178 0.000 0.932 192 K CB 0.415 32.871 32.500 -0.072 0.000 1.032 192 K HN 0.153 nan 8.250 nan 0.000 0.466 193 Y N 2.859 123.169 120.300 0.017 0.000 2.511 193 Y HA 0.016 4.566 4.550 0.001 0.000 0.332 193 Y C 0.525 176.419 175.900 -0.010 0.000 1.177 193 Y CA 0.048 58.167 58.100 0.031 0.000 1.422 193 Y CB 0.716 39.207 38.460 0.052 0.000 1.271 193 Y HN 0.400 nan 8.280 nan 0.000 0.550 194 K N 3.938 124.430 120.400 0.153 0.000 2.185 194 K HA 0.336 4.656 4.320 0.000 0.000 0.271 194 K C -0.561 175.973 176.600 -0.111 0.000 1.013 194 K CA -0.738 55.513 56.287 -0.060 0.000 0.943 194 K CB 0.885 33.291 32.500 -0.156 0.000 0.998 194 K HN 0.520 nan 8.250 nan 0.000 0.468 195 K N 1.733 121.964 120.400 -0.282 0.000 2.267 195 K HA 0.433 4.754 4.320 0.000 0.000 0.246 195 K C -1.150 175.201 176.600 -0.415 0.000 0.954 195 K CA -0.787 55.390 56.287 -0.182 0.000 0.824 195 K CB 1.313 33.767 32.500 -0.076 0.000 1.167 195 K HN 0.393 nan 8.250 nan 0.000 0.431 196 Y N -0.222 120.171 120.300 0.155 0.000 2.588 196 Y HA 0.200 4.751 4.550 0.001 0.000 0.343 196 Y C 0.456 176.515 175.900 0.265 0.000 1.065 196 Y CA -0.885 57.334 58.100 0.198 0.000 1.038 196 Y CB 1.828 40.419 38.460 0.219 0.000 1.297 196 Y HN 0.497 nan 8.280 nan 0.000 0.467 197 E N 0.868 121.252 120.200 0.307 0.000 2.558 197 E HA 0.519 4.869 4.350 0.000 0.000 0.205 197 E C -0.721 175.960 176.600 0.135 0.000 1.006 197 E CA -0.087 56.443 56.400 0.218 0.000 0.961 197 E CB 0.918 30.692 29.700 0.124 0.000 1.044 197 E HN 0.577 nan 8.360 nan 0.000 0.465 198 A N 0.767 123.584 122.820 -0.007 0.000 2.594 198 A HA 0.508 4.829 4.320 0.000 0.000 0.296 198 A C -2.379 174.868 177.584 -0.562 0.000 1.061 198 A CA -1.078 50.835 52.037 -0.206 0.000 0.689 198 A CB 1.313 20.279 19.000 -0.057 0.000 1.280 198 A HN -0.211 nan 8.150 nan 0.000 0.406 199 P HA -0.070 nan 4.420 nan 0.000 0.215 199 P C 1.660 178.988 177.300 0.047 0.000 1.153 199 P CA 2.162 65.057 63.100 -0.341 0.000 0.853 199 P CB 0.080 31.712 31.700 -0.114 0.000 0.788 200 G N 0.073 108.907 108.800 0.056 0.000 2.432 200 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 200 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 200 G C 1.096 175.978 174.900 -0.030 0.000 1.135 200 G CA 0.769 45.899 45.100 0.049 0.000 0.767 200 G HN 0.175 nan 8.290 nan 0.000 0.550 201 D N 0.837 121.203 120.400 -0.057 0.000 2.219 201 D HA 0.020 4.660 4.640 0.000 0.000 0.205 201 D C 2.585 178.751 176.300 -0.224 0.000 0.970 201 D CA 1.074 55.059 54.000 -0.024 0.000 0.851 201 D CB -0.194 40.677 40.800 0.120 0.000 0.943 201 D HN 0.355 nan 8.370 nan 0.000 0.488 202 A N -0.594 121.941 122.820 -0.476 0.000 2.178 202 A HA -0.035 4.286 4.320 0.000 0.000 0.211 202 A C 1.863 179.237 177.584 -0.350 0.000 1.157 202 A CA 0.072 51.572 52.037 -0.895 0.000 0.780 202 A CB -0.617 17.938 19.000 -0.741 0.000 0.828 202 A HN 0.298 nan 8.150 nan 0.000 0.476 203 Y N 0.944 121.015 120.300 -0.381 0.000 2.070 203 Y HA -0.297 4.253 4.550 0.001 0.000 0.280 203 Y C 2.324 177.950 175.900 -0.456 0.000 1.148 203 Y CA 2.515 60.218 58.100 -0.661 0.000 1.125 203 Y CB -0.197 37.692 38.460 -0.952 0.000 0.975 203 Y HN 0.470 nan 8.280 nan 0.000 0.492 204 E N -0.134 119.842 120.200 -0.373 0.000 2.058 204 E HA -0.252 4.098 4.350 0.000 0.000 0.194 204 E C 1.702 178.136 176.600 -0.276 0.000 0.997 204 E CA 1.790 57.978 56.400 -0.353 0.000 0.801 204 E CB -0.212 29.419 29.700 -0.114 0.000 0.746 204 E HN 0.533 nan 8.360 nan 0.000 0.450 205 D N -0.357 119.947 120.400 -0.159 0.000 2.144 205 D HA -0.111 4.530 4.640 0.000 0.000 0.200 205 D C 1.925 178.191 176.300 -0.057 0.000 0.978 205 D CA 1.574 55.548 54.000 -0.044 0.000 0.833 205 D CB -0.461 40.401 40.800 0.103 0.000 0.961 205 D HN 0.200 nan 8.370 nan 0.000 0.470 206 T N 0.351 114.832 114.554 -0.122 0.000 2.777 206 T HA -0.070 4.281 4.350 0.000 0.000 0.266 206 T C 2.237 176.867 174.700 -0.117 0.000 1.040 206 T CA 0.529 62.610 62.100 -0.031 0.000 1.141 206 T CB -0.249 68.660 68.868 0.067 0.000 0.868 206 T HN -0.032 nan 8.240 nan 0.000 0.444 207 V N 1.671 121.378 119.914 -0.345 0.000 2.407 207 V HA -0.192 3.929 4.120 0.000 0.000 0.248 207 V C 2.502 178.481 176.094 -0.192 0.000 1.055 207 V CA 1.676 63.767 62.300 -0.348 0.000 1.049 207 V CB -0.530 30.941 31.823 -0.586 0.000 0.662 207 V HN 0.458 nan 8.190 nan 0.000 0.455 208 K N -0.055 120.257 120.400 -0.146 0.000 2.063 208 K HA -0.173 4.147 4.320 0.000 0.000 0.208 208 K C 1.992 178.584 176.600 -0.014 0.000 1.048 208 K CA 1.813 58.059 56.287 -0.068 0.000 0.928 208 K CB -0.154 32.322 32.500 -0.041 0.000 0.713 208 K HN 0.361 nan 8.250 nan 0.000 0.442 209 V N 1.313 121.246 119.914 0.032 0.000 2.358 209 V HA -0.244 3.876 4.120 0.000 0.000 0.246 209 V C 2.348 178.508 176.094 0.110 0.000 1.047 209 V CA 1.813 64.189 62.300 0.127 0.000 1.035 209 V CB -0.407 31.556 31.823 0.234 0.000 0.658 209 V HN 0.370 nan 8.190 nan 0.000 0.452 210 M N -0.388 119.172 119.600 -0.067 0.000 2.106 210 M HA -0.221 4.260 4.480 0.000 0.000 0.259 210 M C 2.358 178.531 176.300 -0.212 0.000 1.068 210 M CA 1.943 56.998 55.300 -0.408 0.000 1.100 210 M CB -0.497 31.858 32.600 -0.410 0.000 1.351 210 M HN 0.178 nan 8.290 nan 0.000 0.404 211 R N -0.309 120.127 120.500 -0.107 0.000 2.237 211 R HA -0.074 4.266 4.340 0.000 0.000 0.219 211 R C 2.160 178.452 176.300 -0.012 0.000 1.080 211 R CA 1.615 57.678 56.100 -0.062 0.000 0.995 211 R CB -0.624 29.643 30.300 -0.056 0.000 0.875 211 R HN 0.538 nan 8.270 nan 0.000 0.462 212 T N -1.439 113.130 114.554 0.025 0.000 3.072 212 T HA 0.025 4.375 4.350 0.000 0.000 0.266 212 T C 1.106 175.857 174.700 0.084 0.000 1.127 212 T CA 0.318 62.453 62.100 0.059 0.000 1.107 212 T CB -0.201 68.719 68.868 0.087 0.000 0.910 212 T HN 0.296 nan 8.240 nan 0.000 0.513 213 L N 0.187 121.467 121.223 0.095 0.000 4.179 213 L HA -0.141 4.200 4.340 0.000 0.000 0.418 213 L C -0.474 176.528 176.870 0.221 0.000 1.168 213 L CA 0.617 55.541 54.840 0.140 0.000 0.972 213 L CB -2.866 39.240 42.059 0.078 0.000 2.005 213 L HN 0.389 nan 8.230 nan 0.000 0.935 214 T N 0.483 115.204 114.554 0.277 0.000 2.934 214 T HA 0.431 4.782 4.350 0.000 0.000 0.328 214 T C -2.211 172.571 174.700 0.136 0.000 1.068 214 T CA -1.045 61.158 62.100 0.172 0.000 1.018 214 T CB 1.857 70.789 68.868 0.106 0.000 1.009 214 T HN -0.045 nan 8.240 nan 0.000 0.471 215 P HA 0.136 nan 4.420 nan 0.000 0.271 215 P C 1.134 178.316 177.300 -0.196 0.000 1.218 215 P CA -0.239 62.556 63.100 -0.509 0.000 0.780 215 P CB 0.740 32.113 31.700 -0.544 0.000 0.901 216 T N -1.235 113.245 114.554 -0.122 0.000 3.014 216 T HA -0.008 4.343 4.350 0.000 0.000 0.263 216 T C 0.226 174.780 174.700 -0.245 0.000 1.078 216 T CA 0.939 63.028 62.100 -0.018 0.000 1.135 216 T CB -0.550 68.460 68.868 0.238 0.000 0.895 216 T HN 0.516 nan 8.240 nan 0.000 0.480 217 H N -0.867 118.127 119.070 -0.126 0.000 2.974 217 H HA 0.692 5.248 4.556 0.000 0.000 0.366 217 H C -1.544 173.687 175.328 -0.161 0.000 1.155 217 H CA -0.832 55.156 56.048 -0.101 0.000 1.186 217 H CB 2.285 32.036 29.762 -0.018 0.000 1.799 217 H HN 0.025 nan 8.280 nan 0.000 0.541 218 V N 3.370 123.236 119.914 -0.081 0.000 2.447 218 V HA 0.533 4.653 4.120 0.000 0.000 0.292 218 V C -0.611 175.330 176.094 -0.256 0.000 1.021 218 V CA -0.766 61.422 62.300 -0.187 0.000 0.850 218 V CB 1.407 33.111 31.823 -0.198 0.000 1.005 218 V HN 0.675 nan 8.190 nan 0.000 0.426 219 V N 1.248 121.005 119.914 -0.262 0.000 3.078 219 V HA 0.777 4.897 4.120 0.000 0.000 0.311 219 V C -1.215 174.759 176.094 -0.199 0.000 1.138 219 V CA -0.844 61.290 62.300 -0.276 0.000 1.007 219 V CB 2.434 34.210 31.823 -0.080 0.000 1.045 219 V HN 0.420 nan 8.190 nan 0.000 0.432 220 F N 1.622 121.492 119.950 -0.134 0.000 2.422 220 F HA 0.573 5.101 4.527 0.001 0.000 0.333 220 F C 1.301 177.002 175.800 -0.164 0.000 1.095 220 F CA -0.753 57.142 58.000 -0.176 0.000 1.038 220 F CB 0.606 39.510 39.000 -0.160 0.000 1.156 220 F HN 0.933 nan 8.300 nan 0.000 0.483 221 N N 1.499 120.194 118.700 -0.008 0.000 2.721 221 N HA -0.240 4.501 4.740 0.000 0.000 0.249 221 N C 1.029 176.534 175.510 -0.009 0.000 1.072 221 N CA 0.793 53.807 53.050 -0.060 0.000 0.710 221 N CB -0.691 37.747 38.487 -0.081 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -2.103 106.709 108.800 0.020 0.000 2.176 222 G HA2 -0.045 3.915 3.960 0.000 0.000 0.253 222 G HA3 -0.045 3.915 3.960 0.000 0.000 0.253 222 G C -0.008 174.971 174.900 0.131 0.000 0.979 222 G CA 0.793 45.963 45.100 0.117 0.000 0.641 222 G HN 1.401 nan 8.290 nan 0.000 0.530 223 A N -1.231 121.619 122.820 0.049 0.000 2.605 223 A HA 0.759 5.079 4.320 0.000 0.000 0.294 223 A C -0.127 177.442 177.584 -0.024 0.000 1.062 223 A CA 0.090 52.132 52.037 0.010 0.000 0.682 223 A CB 1.134 20.120 19.000 -0.024 0.000 1.278 223 A HN 1.468 nan 8.150 nan 0.000 0.410 224 V N 1.585 121.485 119.914 -0.024 0.000 2.644 224 V HA 0.355 4.475 4.120 0.000 0.000 0.305 224 V C 1.730 177.790 176.094 -0.058 0.000 1.053 224 V CA 2.061 64.332 62.300 -0.047 0.000 1.186 224 V CB 0.275 32.093 31.823 -0.009 0.000 0.895 224 V HN 2.474 nan 8.190 nan 0.000 0.490 225 G N 3.672 112.420 108.800 -0.087 0.000 2.168 225 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 225 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 225 G C 1.013 175.858 174.900 -0.093 0.000 0.977 225 G CA 0.659 45.699 45.100 -0.099 0.000 0.659 225 G HN 1.403 nan 8.290 nan 0.000 0.533 226 A N -0.196 122.584 122.820 -0.067 0.000 1.883 226 A HA 0.198 4.518 4.320 0.000 0.000 0.217 226 A C 1.842 179.378 177.584 -0.080 0.000 1.186 226 A CA 1.614 53.618 52.037 -0.055 0.000 0.624 226 A CB -0.238 18.742 19.000 -0.034 0.000 0.822 226 A HN 0.963 nan 8.150 nan 0.000 0.444 227 L N 1.404 122.573 121.223 -0.090 0.000 2.934 227 L HA 0.209 4.549 4.340 0.000 0.000 0.233 227 L C 0.328 177.083 176.870 -0.192 0.000 1.358 227 L CA -0.060 54.690 54.840 -0.149 0.000 1.233 227 L CB -0.844 41.115 42.059 -0.167 0.000 1.594 227 L HN 0.520 nan 8.230 nan 0.000 0.439 228 T N -4.437 110.000 114.554 -0.195 0.000 2.865 228 T HA 0.768 5.118 4.350 0.000 0.000 0.294 228 T C 0.691 175.333 174.700 -0.097 0.000 1.119 228 T CA 0.036 61.992 62.100 -0.241 0.000 1.007 228 T CB 2.554 71.152 68.868 -0.450 0.000 1.225 228 T HN 0.337 nan 8.240 nan 0.000 0.515 229 G N 2.503 111.291 108.800 -0.019 0.000 2.602 229 G HA2 -0.416 3.544 3.960 0.000 0.000 0.310 229 G HA3 -0.416 3.544 3.960 0.000 0.000 0.310 229 G C 0.842 175.751 174.900 0.014 0.000 1.183 229 G CA 1.243 46.355 45.100 0.018 0.000 0.979 229 G HN 1.292 nan 8.290 nan 0.000 0.545 230 D N 0.973 121.380 120.400 0.011 0.000 2.265 230 D HA -0.072 4.569 4.640 0.000 0.000 0.208 230 D C 1.675 177.988 176.300 0.022 0.000 0.977 230 D CA 1.777 55.790 54.000 0.023 0.000 0.871 230 D CB -0.206 40.609 40.800 0.024 0.000 0.925 230 D HN 0.631 nan 8.370 nan 0.000 0.485 231 K N 0.028 120.418 120.400 -0.016 0.000 2.478 231 K HA 0.415 4.735 4.320 0.000 0.000 0.205 231 K C 0.162 176.676 176.600 -0.143 0.000 1.033 231 K CA -0.310 55.947 56.287 -0.051 0.000 1.091 231 K CB 1.423 33.889 32.500 -0.057 0.000 0.844 231 K HN 0.095 nan 8.250 nan 0.000 0.507 232 A N 1.490 124.243 122.820 -0.111 0.000 2.531 232 A HA 0.135 4.456 4.320 0.000 0.000 0.236 232 A C 0.338 177.738 177.584 -0.307 0.000 1.062 232 A CA 0.131 52.069 52.037 -0.165 0.000 0.760 232 A CB 0.002 18.990 19.000 -0.020 0.000 0.995 232 A HN 0.264 nan 8.150 nan 0.000 0.501 233 M N 1.628 120.839 119.600 -0.647 0.000 2.228 233 M HA 0.355 4.835 4.480 0.000 0.000 0.326 233 M C 0.742 176.777 176.300 -0.441 0.000 1.122 233 M CA 0.367 55.080 55.300 -0.979 0.000 1.161 233 M CB 0.966 32.271 32.600 -2.157 0.000 1.437 233 M HN 0.870 nan 8.290 nan 0.000 0.465 234 T N -0.645 113.867 114.554 -0.069 0.000 2.906 234 T HA 0.942 5.292 4.350 0.000 0.000 0.295 234 T C -0.864 173.953 174.700 0.194 0.000 1.061 234 T CA -0.849 61.317 62.100 0.109 0.000 1.000 234 T CB 2.072 71.011 68.868 0.119 0.000 1.103 234 T HN 0.887 nan 8.240 nan 0.000 0.486 235 A N 0.646 123.474 122.820 0.013 0.000 0.000 235 A HA 1.004 5.324 4.320 0.000 0.000 0.000 235 A C -1.252 176.256 177.584 -0.125 0.000 0.000 235 A CA -0.692 51.286 52.037 -0.099 0.000 0.000 235 A CB 0.833 19.573 19.000 -0.433 0.000 0.000 235 A HN 1.841 nan 8.150 nan 0.000 0.000 236 A N -0.548 122.218 122.820 -0.089 0.000 2.454 236 A HA 0.695 5.016 4.320 0.000 0.000 0.302 236 A C -0.482 177.109 177.584 0.013 0.000 1.079 236 A CA -0.494 51.529 52.037 -0.024 0.000 0.731 236 A CB 0.996 20.007 19.000 0.018 0.000 1.299 236 A HN 1.653 nan 8.150 nan 0.000 0.413 237 V N 1.490 121.437 119.914 0.055 0.000 2.644 237 V HA 0.353 4.473 4.120 0.000 0.000 0.305 237 V C 1.638 177.764 176.094 0.053 0.000 1.053 237 V CA 2.267 64.617 62.300 0.084 0.000 1.186 237 V CB 0.206 32.074 31.823 0.075 0.000 0.895 237 V HN 2.173 nan 8.190 nan 0.000 0.490 238 G N 3.611 112.437 108.800 0.043 0.000 2.234 238 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 238 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 238 G C 0.206 175.118 174.900 0.021 0.000 0.997 238 G CA 0.279 45.389 45.100 0.016 0.000 0.623 238 G HN 0.760 nan 8.290 nan 0.000 0.514 239 E N 1.170 121.401 120.200 0.052 0.000 2.354 239 E HA 0.521 4.871 4.350 0.000 0.000 0.269 239 E C 0.156 176.780 176.600 0.039 0.000 1.036 239 E CA -0.403 56.031 56.400 0.056 0.000 0.876 239 E CB 0.344 30.087 29.700 0.072 0.000 1.009 239 E HN 0.331 nan 8.360 nan 0.000 0.416 240 K N 2.715 123.102 120.400 -0.023 0.000 2.234 240 K HA 0.368 4.689 4.320 0.000 0.000 0.277 240 K C -1.210 175.261 176.600 -0.215 0.000 1.038 240 K CA -0.660 55.505 56.287 -0.204 0.000 0.888 240 K CB 1.702 34.107 32.500 -0.159 0.000 1.091 240 K HN 0.197 nan 8.250 nan 0.000 0.467 241 V N 4.207 123.941 119.914 -0.300 0.000 2.588 241 V HA 0.313 4.433 4.120 0.000 0.000 0.304 241 V C -0.932 175.014 176.094 -0.246 0.000 1.042 241 V CA -1.041 61.194 62.300 -0.108 0.000 0.877 241 V CB 1.733 33.685 31.823 0.214 0.000 0.996 241 V HN 0.566 nan 8.190 nan 0.000 0.425 242 L N 6.078 127.169 121.223 -0.219 0.000 2.282 242 L HA 0.631 4.972 4.340 0.000 0.000 0.288 242 L C -0.561 176.301 176.870 -0.014 0.000 1.033 242 L CA 0.219 54.970 54.840 -0.148 0.000 0.807 242 L CB 1.020 42.819 42.059 -0.433 0.000 1.209 242 L HN 0.550 nan 8.230 nan 0.000 0.423 243 I N 6.073 126.711 120.570 0.113 0.000 2.354 243 I HA 0.310 4.480 4.170 0.000 0.000 0.286 243 I C -0.564 175.688 176.117 0.226 0.000 1.007 243 I CA -0.769 60.627 61.300 0.161 0.000 1.167 243 I CB 1.509 39.579 38.000 0.117 0.000 1.320 243 I HN 0.225 nan 8.210 nan 0.000 0.458 244 V N 5.813 125.852 119.914 0.207 0.000 2.498 244 V HA 0.242 4.362 4.120 0.000 0.000 0.279 244 V C -0.395 175.917 176.094 0.363 0.000 1.048 244 V CA -0.334 62.121 62.300 0.258 0.000 0.967 244 V CB 1.126 33.045 31.823 0.161 0.000 0.988 244 V HN 0.647 nan 8.190 nan 0.000 0.473 245 H N 2.618 121.848 119.070 0.266 0.000 2.667 245 H HA 0.655 5.211 4.556 0.000 0.000 0.353 245 H C -0.303 175.139 175.328 0.191 0.000 1.072 245 H CA -0.208 55.970 56.048 0.217 0.000 1.214 245 H CB 1.619 31.528 29.762 0.246 0.000 1.600 245 H HN 0.799 nan 8.280 nan 0.000 0.527 246 S N 4.466 120.347 115.700 0.301 0.000 2.599 246 S HA 0.494 4.964 4.470 0.000 0.000 0.294 246 S C -1.128 173.574 174.600 0.169 0.000 1.094 246 S CA -0.955 57.384 58.200 0.231 0.000 0.931 246 S CB 2.483 65.804 63.200 0.202 0.000 1.093 246 S HN 0.612 nan 8.310 nan 0.000 0.488 247 Q N 0.359 120.219 119.800 0.100 0.000 2.334 247 Q HA 0.489 4.829 4.340 0.000 0.000 0.249 247 Q C -0.008 175.996 176.000 0.007 0.000 0.909 247 Q CA -0.334 55.495 55.803 0.042 0.000 0.823 247 Q CB 1.691 30.455 28.738 0.043 0.000 1.353 247 Q HN 0.976 nan 8.270 nan 0.000 0.433 248 A N 3.092 125.895 122.820 -0.029 0.000 2.167 248 A HA -0.023 4.297 4.320 0.000 0.000 0.214 248 A C 1.166 178.708 177.584 -0.069 0.000 1.151 248 A CA 1.532 53.532 52.037 -0.062 0.000 0.735 248 A CB 0.155 19.085 19.000 -0.118 0.000 0.802 248 A HN 0.623 nan 8.150 nan 0.000 0.467 249 N N -1.889 116.790 118.700 -0.035 0.000 2.218 249 N HA 0.152 4.893 4.740 0.000 0.000 0.224 249 N C 0.113 175.635 175.510 0.020 0.000 1.248 249 N CA 0.025 53.067 53.050 -0.014 0.000 0.875 249 N CB 0.567 39.055 38.487 0.003 0.000 1.165 249 N HN 0.320 nan 8.380 nan 0.000 0.485 250 R N 0.142 120.651 120.500 0.015 0.000 2.668 250 R HA 0.259 4.600 4.340 0.000 0.000 0.272 250 R C -1.521 174.767 176.300 -0.020 0.000 1.019 250 R CA -0.641 55.474 56.100 0.024 0.000 0.894 250 R CB 0.951 31.280 30.300 0.049 0.000 1.228 250 R HN 0.020 nan 8.270 nan 0.000 0.460 251 D N 1.076 121.460 120.400 -0.026 0.000 2.400 251 D HA 0.111 4.751 4.640 0.000 0.000 0.238 251 D C -0.149 176.060 176.300 -0.152 0.000 1.157 251 D CA 0.782 54.694 54.000 -0.147 0.000 0.889 251 D CB 1.415 42.214 40.800 -0.001 0.000 1.199 251 D HN 0.407 nan 8.370 nan 0.000 0.436 252 T N -0.472 113.893 114.554 -0.315 0.000 2.841 252 T HA 0.585 4.935 4.350 0.000 0.000 0.296 252 T C -1.439 173.076 174.700 -0.309 0.000 1.166 252 T CA -0.991 60.975 62.100 -0.224 0.000 1.007 252 T CB 1.056 69.841 68.868 -0.139 0.000 1.253 252 T HN 0.514 nan 8.240 nan 0.000 0.511 253 R N 1.927 122.302 120.500 -0.209 0.000 2.629 253 R HA 0.403 4.743 4.340 0.000 0.000 0.275 253 R C -3.228 172.833 176.300 -0.400 0.000 1.719 253 R CA -1.761 54.236 56.100 -0.172 0.000 1.472 253 R CB 0.762 31.099 30.300 0.062 0.000 1.237 253 R HN 0.312 nan 8.270 nan 0.000 0.589 254 P HA 0.073 nan 4.420 nan 0.000 0.271 254 P C -1.102 175.430 177.300 -1.279 0.000 1.218 254 P CA 0.067 62.519 63.100 -1.080 0.000 0.780 254 P CB 0.486 31.444 31.700 -1.235 0.000 0.901 255 H N 1.030 119.488 119.070 -1.020 0.000 3.026 255 H HA 0.500 5.057 4.556 0.000 0.000 0.352 255 H C -1.802 173.349 175.328 -0.296 0.000 1.090 255 H CA -0.871 54.789 56.048 -0.647 0.000 1.268 255 H CB 0.761 30.393 29.762 -0.217 0.000 1.816 255 H HN 0.183 nan 8.280 nan 0.000 0.518 256 L N 6.704 127.737 121.223 -0.318 0.000 2.259 256 L HA 0.417 4.758 4.340 0.000 0.000 0.288 256 L C -0.928 175.950 176.870 0.012 0.000 1.051 256 L CA -0.202 54.671 54.840 0.055 0.000 0.824 256 L CB 0.074 42.147 42.059 0.023 0.000 1.206 256 L HN 0.619 nan 8.230 nan 0.000 0.429 257 I N 6.543 127.326 120.570 0.355 0.000 2.505 257 I HA 0.253 4.423 4.170 0.000 0.000 0.287 257 I C 1.403 177.677 176.117 0.262 0.000 1.104 257 I CA 0.801 62.326 61.300 0.374 0.000 1.387 257 I CB 0.096 38.295 38.000 0.332 0.000 1.404 257 I HN 0.921 nan 8.210 nan 0.000 0.528 258 G N 4.172 113.074 108.800 0.171 0.000 2.194 258 G HA2 -0.166 3.794 3.960 0.000 0.000 0.236 258 G HA3 -0.166 3.794 3.960 0.000 0.000 0.236 258 G C 0.313 175.380 174.900 0.278 0.000 0.987 258 G CA -0.184 44.986 45.100 0.117 0.000 0.635 258 G HN 0.954 nan 8.290 nan 0.000 0.520 259 G N -1.391 107.494 108.800 0.141 0.000 3.262 259 G HA2 0.763 4.723 3.960 0.000 0.000 0.229 259 G HA3 0.763 4.723 3.960 0.000 0.000 0.229 259 G C -0.929 173.646 174.900 -0.542 0.000 1.280 259 G CA -0.229 44.790 45.100 -0.136 0.000 0.951 259 G HN 0.566 nan 8.290 nan 0.000 0.589 260 H N -2.460 116.080 119.070 -0.884 0.000 2.966 260 H HA 0.574 5.130 4.556 0.000 0.000 0.330 260 H C 0.026 175.076 175.328 -0.464 0.000 1.292 260 H CA -0.091 55.696 56.048 -0.435 0.000 1.127 260 H CB 1.660 31.317 29.762 -0.175 0.000 1.863 260 H HN 0.780 nan 8.280 nan 0.000 0.543 261 G N 0.325 109.048 108.800 -0.128 0.000 2.607 261 G HA2 0.155 4.116 3.960 0.000 0.000 0.332 261 G HA3 0.155 4.116 3.960 0.000 0.000 0.332 261 G C -0.167 174.596 174.900 -0.228 0.000 1.046 261 G CA -0.397 44.439 45.100 -0.440 0.000 1.099 261 G HN 0.554 nan 8.290 nan 0.000 0.451 262 D N 1.167 121.545 120.400 -0.037 0.000 2.117 262 D HA -0.058 4.582 4.640 0.000 0.000 0.197 262 D C -0.094 175.830 176.300 -0.627 0.000 0.987 262 D CA 1.553 55.424 54.000 -0.215 0.000 0.829 262 D CB 0.116 40.880 40.800 -0.061 0.000 0.961 262 D HN 0.504 nan 8.370 nan 0.000 0.460 263 Y N -0.836 119.352 120.300 -0.187 0.000 2.373 263 Y HA 0.475 5.026 4.550 0.001 0.000 0.336 263 Y C -0.423 175.134 175.900 -0.571 0.000 0.979 263 Y CA -0.943 56.883 58.100 -0.457 0.000 1.080 263 Y CB 2.297 40.373 38.460 -0.640 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.649 122.250 119.914 -0.522 0.000 2.482 264 V HA 0.209 4.330 4.120 0.000 0.000 0.295 264 V C -0.988 174.887 176.094 -0.365 0.000 1.026 264 V CA -1.167 60.850 62.300 -0.472 0.000 0.856 264 V CB 1.461 32.904 31.823 -0.632 0.000 1.001 264 V HN 0.786 nan 8.190 nan 0.000 0.424 265 W N 4.057 125.366 121.300 0.014 0.000 2.072 265 W HA 0.332 4.993 4.660 0.001 0.000 0.413 265 W C 1.094 177.618 176.519 0.007 0.000 0.865 265 W CA -0.241 57.134 57.345 0.050 0.000 1.579 265 W CB 0.545 30.088 29.460 0.138 0.000 1.720 265 W HN 0.823 nan 8.180 nan 0.000 0.301 266 A N 1.752 124.655 122.820 0.138 0.000 1.969 266 A HA -0.190 4.131 4.320 0.000 0.000 0.218 266 A C 2.115 179.785 177.584 0.143 0.000 1.169 266 A CA 2.191 54.323 52.037 0.158 0.000 0.635 266 A CB -0.583 18.519 19.000 0.169 0.000 0.810 266 A HN 0.468 nan 8.150 nan 0.000 0.445 267 T N -4.429 110.193 114.554 0.113 0.000 3.113 267 T HA 0.354 4.704 4.350 0.000 0.000 0.256 267 T C 1.471 176.147 174.700 -0.040 0.000 1.131 267 T CA 1.163 63.294 62.100 0.050 0.000 1.074 267 T CB -0.143 68.750 68.868 0.042 0.000 0.944 267 T HN 1.688 nan 8.240 nan 0.000 0.516 268 G N 1.294 110.080 108.800 -0.023 0.000 2.179 268 G HA2 -0.212 3.749 3.960 0.000 0.000 0.260 268 G HA3 -0.212 3.749 3.960 0.000 0.000 0.260 268 G C -0.079 174.489 174.900 -0.554 0.000 0.977 268 G CA 0.135 45.101 45.100 -0.224 0.000 0.641 268 G HN 0.617 nan 8.290 nan 0.000 0.533 269 K N -0.014 120.180 120.400 -0.344 0.000 2.307 269 K HA 0.580 4.900 4.320 0.000 0.000 0.263 269 K C 0.610 177.110 176.600 -0.166 0.000 0.973 269 K CA -1.118 54.929 56.287 -0.399 0.000 0.846 269 K CB 0.864 33.245 32.500 -0.198 0.000 1.100 269 K HN 0.141 nan 8.250 nan 0.000 0.438 270 F N 0.621 120.493 119.950 -0.130 0.000 2.558 270 F HA -0.064 4.463 4.527 0.000 0.000 0.298 270 F C 1.416 177.247 175.800 0.052 0.000 1.119 270 F CA 0.183 58.076 58.000 -0.178 0.000 1.451 270 F CB 0.205 39.000 39.000 -0.342 0.000 1.091 270 F HN 0.416 nan 8.300 nan 0.000 0.563 271 N N -0.353 118.464 118.700 0.195 0.000 2.467 271 N HA -0.016 4.724 4.740 0.000 0.000 0.184 271 N C 0.141 175.744 175.510 0.155 0.000 1.106 271 N CA 0.542 53.684 53.050 0.153 0.000 0.892 271 N CB -0.155 38.392 38.487 0.099 0.000 0.969 271 N HN -0.013 nan 8.380 nan 0.000 0.454 272 T N 3.342 118.007 114.554 0.186 0.000 2.728 272 T HA 0.285 4.636 4.350 0.000 0.000 0.296 272 T C -2.459 172.387 174.700 0.243 0.000 0.940 272 T CA -1.282 60.920 62.100 0.171 0.000 1.013 272 T CB 1.702 70.651 68.868 0.136 0.000 0.912 272 T HN -0.020 nan 8.240 nan 0.000 0.484 273 P HA 0.147 nan 4.420 nan 0.000 0.266 273 P C -2.360 174.944 177.300 0.006 0.000 1.195 273 P CA -1.182 61.990 63.100 0.120 0.000 0.768 273 P CB -0.316 31.421 31.700 0.062 0.000 0.838 274 P HA 0.122 nan 4.420 nan 0.000 0.275 274 P C -0.515 176.627 177.300 -0.264 0.000 1.228 274 P CA -0.005 62.785 63.100 -0.516 0.000 0.786 274 P CB 0.683 31.691 31.700 -1.154 0.000 0.927 275 D N 0.265 120.527 120.400 -0.230 0.000 2.357 275 D HA 0.237 4.877 4.640 0.000 0.000 0.242 275 D C 0.219 176.380 176.300 -0.231 0.000 1.153 275 D CA 0.139 54.041 54.000 -0.164 0.000 0.918 275 D CB 0.776 41.515 40.800 -0.102 0.000 1.181 275 D HN 0.186 nan 8.370 nan 0.000 0.435 276 V N -2.388 117.407 119.914 -0.198 0.000 2.914 276 V HA 0.443 4.563 4.120 0.000 0.000 0.314 276 V C -0.435 175.538 176.094 -0.202 0.000 1.084 276 V CA -0.967 61.163 62.300 -0.284 0.000 0.963 276 V CB 2.072 33.710 31.823 -0.308 0.000 1.025 276 V HN 0.513 nan 8.190 nan 0.000 0.432 277 D N 0.233 120.496 120.400 -0.228 0.000 2.837 277 D HA -0.138 4.503 4.640 0.000 0.000 0.230 277 D C 0.206 176.519 176.300 0.020 0.000 1.152 277 D CA 1.022 54.958 54.000 -0.107 0.000 0.736 277 D CB -0.688 40.052 40.800 -0.099 0.000 1.084 277 D HN 0.809 nan 8.370 nan 0.000 0.429 278 Q N 0.152 119.949 119.800 -0.004 0.000 2.352 278 Q HA 0.122 4.463 4.340 0.000 0.000 0.260 278 Q C 1.788 177.897 176.000 0.182 0.000 0.976 278 Q CA 0.225 56.084 55.803 0.094 0.000 0.881 278 Q CB 0.995 29.773 28.738 0.066 0.000 1.235 278 Q HN 0.596 nan 8.270 nan 0.000 0.419 279 E N 0.861 121.156 120.200 0.158 0.000 2.057 279 E HA 0.030 4.380 4.350 0.000 0.000 0.190 279 E C -0.297 176.369 176.600 0.110 0.000 0.969 279 E CA 0.598 57.026 56.400 0.047 0.000 0.812 279 E CB 0.362 30.095 29.700 0.056 0.000 0.777 279 E HN 0.367 nan 8.360 nan 0.000 0.455 280 T N 0.915 115.590 114.554 0.202 0.000 2.971 280 T HA 0.410 4.760 4.350 0.000 0.000 0.304 280 T C -1.514 173.326 174.700 0.234 0.000 1.038 280 T CA -0.867 61.270 62.100 0.061 0.000 1.007 280 T CB 0.965 69.823 68.868 -0.016 0.000 1.055 280 T HN 0.379 nan 8.240 nan 0.000 0.451 281 W N 2.044 123.369 121.300 0.041 0.000 2.703 281 W HA 0.884 5.544 4.660 0.000 0.000 0.359 281 W C -1.362 175.234 176.519 0.129 0.000 1.168 281 W CA -1.437 55.950 57.345 0.070 0.000 1.177 281 W CB 0.713 30.201 29.460 0.045 0.000 1.434 281 W HN 0.519 nan 8.180 nan 0.000 0.618 282 F N 1.939 122.008 119.950 0.197 0.000 2.557 282 F HA 0.631 5.159 4.527 0.000 0.000 0.316 282 F C -1.276 174.581 175.800 0.095 0.000 1.141 282 F CA -1.659 56.380 58.000 0.066 0.000 0.922 282 F CB 1.059 40.089 39.000 0.049 0.000 1.194 282 F HN 0.259 nan 8.300 nan 0.000 0.443 283 I N 8.367 128.574 120.570 -0.605 0.000 2.410 283 I HA 0.355 4.526 4.170 0.000 0.000 0.286 283 I C -2.347 173.386 176.117 -0.641 0.000 1.009 283 I CA -2.098 58.970 61.300 -0.386 0.000 1.111 283 I CB 2.097 39.996 38.000 -0.168 0.000 1.262 283 I HN 0.364 nan 8.210 nan 0.000 0.443 284 P HA 0.099 nan 4.420 nan 0.000 0.274 284 P C 0.190 177.425 177.300 -0.109 0.000 1.231 284 P CA -0.097 62.862 63.100 -0.234 0.000 0.790 284 P CB 0.751 32.468 31.700 0.028 0.000 0.951 285 G N 0.560 109.324 108.800 -0.059 0.000 2.265 285 G HA2 0.273 4.234 3.960 0.000 0.000 0.240 285 G HA3 0.273 4.234 3.960 0.000 0.000 0.240 285 G C 1.025 175.949 174.900 0.041 0.000 1.270 285 G CA 0.377 45.474 45.100 -0.005 0.000 0.901 285 G HN 0.909 nan 8.290 nan 0.000 0.507 286 G N -0.198 108.642 108.800 0.067 0.000 2.131 286 G HA2 0.281 4.241 3.960 0.000 0.000 0.223 286 G HA3 0.281 4.241 3.960 0.000 0.000 0.223 286 G C 0.314 175.355 174.900 0.236 0.000 0.990 286 G CA 0.699 45.910 45.100 0.184 0.000 0.671 286 G HN 2.123 nan 8.290 nan 0.000 0.521 287 A N -1.272 121.620 122.820 0.120 0.000 2.569 287 A HA 1.110 5.430 4.320 0.000 0.000 0.290 287 A C -0.094 177.527 177.584 0.062 0.000 1.136 287 A CA 0.246 52.345 52.037 0.103 0.000 0.710 287 A CB 1.248 20.280 19.000 0.054 0.000 1.303 287 A HN 2.080 nan 8.150 nan 0.000 0.413 288 A N -0.506 122.333 122.820 0.031 0.000 2.356 288 A HA 0.936 5.256 4.320 0.000 0.000 0.323 288 A C 0.164 177.762 177.584 0.023 0.000 1.119 288 A CA -0.074 51.989 52.037 0.043 0.000 0.790 288 A CB 1.487 20.490 19.000 0.005 0.000 1.273 288 A HN 2.197 nan 8.150 nan 0.000 0.452 289 G N -1.160 107.712 108.800 0.120 0.000 2.733 289 G HA2 0.826 4.787 3.960 0.000 0.000 0.288 289 G HA3 0.826 4.787 3.960 0.000 0.000 0.288 289 G C -0.929 174.116 174.900 0.242 0.000 1.373 289 G CA -0.076 45.121 45.100 0.162 0.000 0.895 289 G HN 1.808 nan 8.290 nan 0.000 0.479 290 A N -1.065 121.935 122.820 0.300 0.000 2.488 290 A HA 0.928 5.248 4.320 0.000 0.000 0.298 290 A C -0.491 177.320 177.584 0.378 0.000 1.044 290 A CA 0.014 52.272 52.037 0.369 0.000 0.693 290 A CB 1.602 20.835 19.000 0.389 0.000 1.272 290 A HN 2.176 nan 8.150 nan 0.000 0.402 291 A N 1.127 124.105 122.820 0.264 0.000 2.371 291 A HA 0.797 5.118 4.320 0.000 0.000 0.311 291 A C -1.385 176.344 177.584 0.240 0.000 1.068 291 A CA -0.396 51.661 52.037 0.033 0.000 0.744 291 A CB 0.874 19.669 19.000 -0.342 0.000 1.239 291 A HN 1.476 nan 8.150 nan 0.000 0.435 292 F N 2.403 122.418 119.950 0.109 0.000 2.444 292 F HA 0.692 5.219 4.527 0.001 0.000 0.342 292 F C -1.239 174.662 175.800 0.169 0.000 1.121 292 F CA -0.579 57.543 58.000 0.203 0.000 0.997 292 F CB 1.382 40.577 39.000 0.325 0.000 1.130 292 F HN 0.603 nan 8.300 nan 0.000 0.454 293 Y N 3.410 123.613 120.300 -0.161 0.000 2.504 293 Y HA 0.490 5.040 4.550 0.000 0.000 0.344 293 Y C -1.074 174.642 175.900 -0.307 0.000 1.023 293 Y CA -1.108 56.865 58.100 -0.211 0.000 1.020 293 Y CB 2.073 40.277 38.460 -0.427 0.000 1.282 293 Y HN 0.517 nan 8.280 nan 0.000 0.454 294 T N 6.905 120.993 114.554 -0.776 0.000 2.756 294 T HA 0.381 4.731 4.350 0.000 0.000 0.290 294 T C -0.671 173.391 174.700 -1.063 0.000 0.985 294 T CA -0.260 61.464 62.100 -0.627 0.000 0.955 294 T CB -0.336 68.376 68.868 -0.261 0.000 0.930 294 T HN 0.360 nan 8.240 nan 0.000 0.451 295 F N 2.376 121.961 119.950 -0.607 0.000 2.529 295 F HA 0.122 4.649 4.527 0.000 0.000 0.365 295 F C 1.808 177.468 175.800 -0.234 0.000 1.102 295 F CA 0.303 58.065 58.000 -0.398 0.000 1.271 295 F CB 0.735 39.621 39.000 -0.189 0.000 1.120 295 F HN 0.590 nan 8.300 nan 0.000 0.579 296 Q N 1.021 120.845 119.800 0.039 0.000 2.185 296 Q HA 0.168 4.508 4.340 0.000 0.000 0.234 296 Q C -0.392 175.627 176.000 0.031 0.000 0.819 296 Q CA 0.053 55.860 55.803 0.006 0.000 0.961 296 Q CB 1.135 29.838 28.738 -0.057 0.000 1.140 296 Q HN 0.570 nan 8.270 nan 0.000 0.492 297 Q N 0.975 120.888 119.800 0.187 0.000 2.359 297 Q HA 0.430 4.770 4.340 0.000 0.000 0.274 297 Q C -2.605 173.612 176.000 0.362 0.000 1.074 297 Q CA -1.847 54.026 55.803 0.117 0.000 0.810 297 Q CB 2.698 31.418 28.738 -0.031 0.000 1.342 297 Q HN -0.017 nan 8.270 nan 0.000 0.427 298 P HA 0.531 nan 4.420 nan 0.000 0.279 298 P C 0.040 177.579 177.300 0.398 0.000 1.276 298 P CA 0.287 63.596 63.100 0.349 0.000 0.801 298 P CB 1.091 32.960 31.700 0.282 0.000 1.127 299 G N -0.660 108.325 108.800 0.309 0.000 2.422 299 G HA2 -0.065 3.896 3.960 0.000 0.000 0.607 299 G HA3 -0.065 3.896 3.960 0.000 0.000 0.607 299 G C -1.089 173.961 174.900 0.251 0.000 1.270 299 G CA -0.728 44.503 45.100 0.219 0.000 0.992 299 G HN 0.498 nan 8.290 nan 0.000 0.499 300 I N 0.757 121.407 120.570 0.134 0.000 2.395 300 I HA 0.476 4.646 4.170 0.000 0.000 0.289 300 I C -0.258 175.931 176.117 0.121 0.000 1.023 300 I CA -0.392 61.002 61.300 0.157 0.000 1.350 300 I CB 0.762 38.780 38.000 0.029 0.000 1.409 300 I HN 0.407 nan 8.210 nan 0.000 0.507 301 Y N 4.012 124.432 120.300 0.200 0.000 2.509 301 Y HA 0.699 5.249 4.550 0.001 0.000 0.341 301 Y C 0.282 176.336 175.900 0.257 0.000 1.038 301 Y CA -1.004 57.250 58.100 0.255 0.000 1.089 301 Y CB 1.794 40.471 38.460 0.361 0.000 1.241 301 Y HN 0.536 nan 8.280 nan 0.000 0.468 302 A N 1.863 124.929 122.820 0.410 0.000 2.324 302 A HA 0.624 4.944 4.320 0.000 0.000 0.330 302 A C -2.114 175.788 177.584 0.531 0.000 1.165 302 A CA -0.598 51.707 52.037 0.446 0.000 0.813 302 A CB 0.503 19.723 19.000 0.367 0.000 1.197 302 A HN 0.694 nan 8.150 nan 0.000 0.484 303 Y N 2.602 123.148 120.300 0.410 0.000 2.328 303 Y HA 0.535 5.085 4.550 0.000 0.000 0.333 303 Y C -0.423 175.673 175.900 0.325 0.000 0.958 303 Y CA -0.715 57.592 58.100 0.344 0.000 1.167 303 Y CB 1.616 40.319 38.460 0.404 0.000 1.151 303 Y HN 0.877 nan 8.280 nan 0.000 0.470 304 V N 3.137 122.935 119.914 -0.193 0.000 3.040 304 V HA 0.566 4.687 4.120 0.000 0.000 0.312 304 V C -0.940 175.031 176.094 -0.206 0.000 1.115 304 V CA -1.196 61.025 62.300 -0.132 0.000 0.998 304 V CB 1.968 33.623 31.823 -0.278 0.000 1.042 304 V HN 0.829 nan 8.190 nan 0.000 0.433 305 N N 1.614 120.257 118.700 -0.094 0.000 2.420 305 N HA 0.108 4.848 4.740 0.000 0.000 0.262 305 N C 0.339 175.742 175.510 -0.179 0.000 1.144 305 N CA 0.149 53.116 53.050 -0.138 0.000 0.952 305 N CB 0.253 38.684 38.487 -0.094 0.000 1.081 305 N HN 0.955 nan 8.380 nan 0.000 0.480 306 H N 3.182 122.129 119.070 -0.206 0.000 2.607 306 H HA 0.048 4.604 4.556 0.000 0.000 0.288 306 H C -0.297 174.960 175.328 -0.119 0.000 1.058 306 H CA 0.003 55.940 56.048 -0.184 0.000 1.178 306 H CB -0.146 29.481 29.762 -0.225 0.000 1.340 306 H HN 0.526 nan 8.280 nan 0.000 0.591 307 N N 1.509 120.201 118.700 -0.014 0.000 2.415 307 N HA -0.022 4.718 4.740 0.000 0.000 0.250 307 N C 1.081 176.529 175.510 -0.102 0.000 1.127 307 N CA -0.137 52.900 53.050 -0.022 0.000 0.945 307 N CB 0.407 38.882 38.487 -0.019 0.000 1.196 307 N HN 0.364 nan 8.380 nan 0.000 0.499 308 L N 3.818 124.986 121.223 -0.092 0.000 2.275 308 L HA -0.073 4.267 4.340 0.000 0.000 0.215 308 L C 1.929 178.794 176.870 -0.007 0.000 1.119 308 L CA 0.653 55.443 54.840 -0.084 0.000 0.790 308 L CB -0.089 41.961 42.059 -0.015 0.000 0.919 308 L HN 0.575 nan 8.230 nan 0.000 0.443 309 I N -0.211 120.345 120.570 -0.023 0.000 2.202 309 I HA -0.249 3.922 4.170 0.000 0.000 0.242 309 I C 2.395 178.467 176.117 -0.076 0.000 1.091 309 I CA 1.310 62.596 61.300 -0.023 0.000 1.368 309 I CB -0.287 37.700 38.000 -0.022 0.000 1.058 309 I HN 0.251 nan 8.210 nan 0.000 0.410 310 E N 1.111 121.245 120.200 -0.111 0.000 2.077 310 E HA -0.223 4.127 4.350 0.000 0.000 0.193 310 E C 2.348 178.791 176.600 -0.263 0.000 0.989 310 E CA 1.347 57.649 56.400 -0.163 0.000 0.800 310 E CB -0.214 29.399 29.700 -0.144 0.000 0.746 310 E HN 0.538 nan 8.360 nan 0.000 0.452 311 A N 0.477 123.085 122.820 -0.353 0.000 1.873 311 A HA -0.104 4.216 4.320 0.000 0.000 0.215 311 A C 1.715 178.916 177.584 -0.639 0.000 1.186 311 A CA 1.197 52.848 52.037 -0.644 0.000 0.616 311 A CB -0.422 17.986 19.000 -0.986 0.000 0.823 311 A HN 0.228 nan 8.150 nan 0.000 0.442 312 F N -1.662 118.212 119.950 -0.127 0.000 2.724 312 F HA 0.207 4.734 4.527 0.001 0.000 0.306 312 F C 2.197 177.947 175.800 -0.083 0.000 1.100 312 F CA 0.051 57.995 58.000 -0.094 0.000 1.255 312 F CB 0.637 39.586 39.000 -0.085 0.000 1.072 312 F HN 0.105 nan 8.300 nan 0.000 0.589 313 E N 0.055 120.277 120.200 0.037 0.000 2.290 313 E HA 0.209 4.559 4.350 0.000 0.000 0.199 313 E C 1.915 178.472 176.600 -0.072 0.000 0.912 313 E CA 0.606 57.000 56.400 -0.010 0.000 0.924 313 E CB 0.408 30.098 29.700 -0.017 0.000 0.901 313 E HN 0.370 nan 8.360 nan 0.000 0.487 314 L N -0.924 120.228 121.223 -0.117 0.000 2.590 314 L HA 0.317 4.657 4.340 0.000 0.000 0.227 314 L C 1.282 178.056 176.870 -0.160 0.000 1.099 314 L CA 0.611 55.356 54.840 -0.158 0.000 0.872 314 L CB 0.601 42.564 42.059 -0.160 0.000 1.088 314 L HN 0.235 nan 8.230 nan 0.000 0.479 315 G N 0.130 108.813 108.800 -0.196 0.000 2.227 315 G HA2 -0.162 3.799 3.960 0.000 0.000 0.168 315 G HA3 -0.162 3.799 3.960 0.000 0.000 0.168 315 G C 0.405 175.045 174.900 -0.433 0.000 1.006 315 G CA -0.152 44.812 45.100 -0.226 0.000 0.684 315 G HN 0.278 nan 8.290 nan 0.000 0.489 316 A N 0.295 122.770 122.820 -0.575 0.000 3.091 316 A HA 0.861 5.181 4.320 0.000 0.000 0.264 316 A C 0.635 177.651 177.584 -0.948 0.000 1.673 316 A CA 1.071 52.486 52.037 -1.036 0.000 1.362 316 A CB -0.610 17.942 19.000 -0.746 0.000 1.137 316 A HN 2.016 nan 8.150 nan 0.000 0.617 317 A N 0.495 122.907 122.820 -0.680 0.000 2.459 317 A HA 0.813 5.134 4.320 0.000 0.000 0.296 317 A C -0.219 177.429 177.584 0.107 0.000 1.039 317 A CA 0.188 52.117 52.037 -0.181 0.000 0.698 317 A CB 1.043 19.893 19.000 -0.250 0.000 1.261 317 A HN 1.689 nan 8.150 nan 0.000 0.405 318 A N 1.671 124.739 122.820 0.412 0.000 2.387 318 A HA 0.904 5.224 4.320 0.000 0.000 0.303 318 A C -0.625 177.212 177.584 0.421 0.000 1.145 318 A CA -0.560 51.652 52.037 0.291 0.000 0.801 318 A CB 0.935 20.110 19.000 0.292 0.000 1.342 318 A HN 0.956 nan 8.150 nan 0.000 0.440 319 H N -1.064 118.061 119.070 0.091 0.000 2.622 319 H HA 0.566 5.122 4.556 0.000 0.000 0.363 319 H C -1.642 173.670 175.328 -0.027 0.000 1.151 319 H CA -0.448 55.684 56.048 0.141 0.000 1.184 319 H CB 1.919 31.748 29.762 0.111 0.000 1.643 319 H HN 0.526 nan 8.280 nan 0.000 0.531 320 F N 1.206 121.297 119.950 0.235 0.000 2.480 320 F HA 0.363 4.891 4.527 0.000 0.000 0.329 320 F C 0.009 175.890 175.800 0.136 0.000 1.091 320 F CA -0.800 57.252 58.000 0.088 0.000 0.972 320 F CB 1.634 40.639 39.000 0.008 0.000 1.150 320 F HN 0.212 nan 8.300 nan 0.000 0.467 321 K N 2.740 123.267 120.400 0.211 0.000 2.339 321 K HA 0.634 4.954 4.320 0.000 0.000 0.264 321 K C -1.454 175.213 176.600 0.113 0.000 0.986 321 K CA -0.651 55.739 56.287 0.172 0.000 0.866 321 K CB 2.124 34.692 32.500 0.114 0.000 1.103 321 K HN 0.304 nan 8.250 nan 0.000 0.441 322 V N 2.721 122.714 119.914 0.132 0.000 2.487 322 V HA 0.276 4.396 4.120 0.000 0.000 0.298 322 V C 0.261 176.412 176.094 0.096 0.000 1.028 322 V CA -0.877 61.440 62.300 0.027 0.000 0.860 322 V CB 1.598 33.394 31.823 -0.045 0.000 0.991 322 V HN 0.913 nan 8.190 nan 0.000 0.427 323 T N 1.370 115.959 114.554 0.059 0.000 2.902 323 T HA 0.902 5.252 4.350 0.000 0.000 0.280 323 T C 0.334 175.087 174.700 0.089 0.000 0.992 323 T CA 0.203 62.351 62.100 0.080 0.000 1.015 323 T CB 1.749 70.654 68.868 0.061 0.000 1.044 323 T HN 1.799 nan 8.240 nan 0.000 0.520 324 G N 0.055 108.914 108.800 0.099 0.000 2.331 324 G HA2 0.129 4.089 3.960 0.000 0.000 0.402 324 G HA3 0.129 4.089 3.960 0.000 0.000 0.402 324 G C -1.334 173.642 174.900 0.128 0.000 1.275 324 G CA -0.694 44.465 45.100 0.098 0.000 1.003 324 G HN 0.992 nan 8.290 nan 0.000 0.500 325 E N -0.001 120.268 120.200 0.114 0.000 2.227 325 E HA 0.331 4.682 4.350 0.000 0.000 0.282 325 E C -0.122 176.579 176.600 0.168 0.000 1.015 325 E CA -0.896 55.586 56.400 0.137 0.000 0.823 325 E CB 0.770 30.524 29.700 0.091 0.000 1.081 325 E HN 0.558 nan 8.360 nan 0.000 0.396 326 W N 5.261 126.594 121.300 0.056 0.000 2.210 326 W HA 0.069 4.730 4.660 0.001 0.000 0.330 326 W C -0.528 176.023 176.519 0.053 0.000 1.334 326 W CA -0.145 57.235 57.345 0.059 0.000 1.227 326 W CB 0.796 30.284 29.460 0.047 0.000 1.178 326 W HN 0.494 nan 8.180 nan 0.000 0.560 327 N N 4.573 122.825 118.700 -0.746 0.000 2.546 327 N HA 0.026 4.767 4.740 0.000 0.000 0.238 327 N C 0.321 175.552 175.510 -0.465 0.000 0.984 327 N CA -0.022 52.755 53.050 -0.455 0.000 0.935 327 N CB 0.556 38.827 38.487 -0.360 0.000 1.122 327 N HN 0.395 nan 8.380 nan 0.000 0.510 328 D N 1.554 121.924 120.400 -0.050 0.000 2.277 328 D HA -0.132 4.508 4.640 0.000 0.000 0.208 328 D C 0.776 177.113 176.300 0.061 0.000 0.962 328 D CA 0.593 54.682 54.000 0.149 0.000 0.865 328 D CB 0.486 41.423 40.800 0.228 0.000 0.939 328 D HN 0.621 nan 8.370 nan 0.000 0.510 329 D N 1.047 121.444 120.400 -0.005 0.000 2.084 329 D HA -0.112 4.529 4.640 0.000 0.000 0.194 329 D C 2.319 178.605 176.300 -0.023 0.000 0.990 329 D CA 0.756 54.751 54.000 -0.008 0.000 0.826 329 D CB -0.188 40.599 40.800 -0.022 0.000 0.971 329 D HN 0.136 nan 8.370 nan 0.000 0.453 330 L N -1.161 120.013 121.223 -0.081 0.000 2.083 330 L HA -0.008 4.332 4.340 0.000 0.000 0.209 330 L C 1.294 178.148 176.870 -0.027 0.000 1.083 330 L CA 0.624 55.415 54.840 -0.081 0.000 0.752 330 L CB -0.136 41.830 42.059 -0.155 0.000 0.899 330 L HN 0.212 nan 8.230 nan 0.000 0.433 331 M N -1.464 118.137 119.600 0.001 0.000 2.373 331 M HA 0.304 4.784 4.480 0.000 0.000 0.290 331 M C -1.430 175.089 176.300 0.365 0.000 1.143 331 M CA -0.131 55.273 55.300 0.172 0.000 0.949 331 M CB 2.338 35.079 32.600 0.235 0.000 1.756 331 M HN -0.250 nan 8.290 nan 0.000 0.494 332 T N 1.374 116.095 114.554 0.278 0.000 2.923 332 T HA 0.407 4.757 4.350 0.000 0.000 0.311 332 T C -1.530 173.255 174.700 0.142 0.000 1.183 332 T CA -0.376 61.882 62.100 0.263 0.000 1.020 332 T CB 1.927 70.920 68.868 0.209 0.000 1.165 332 T HN 0.659 nan 8.240 nan 0.000 0.482 333 S N 3.069 118.816 115.700 0.078 0.000 2.485 333 S HA 0.292 4.762 4.470 0.000 0.000 0.312 333 S C 1.434 176.049 174.600 0.027 0.000 1.102 333 S CA -0.651 57.567 58.200 0.029 0.000 1.066 333 S CB -0.203 62.983 63.200 -0.023 0.000 1.102 333 S HN 0.537 nan 8.310 nan 0.000 0.519 334 V N 5.035 124.970 119.914 0.034 0.000 2.358 334 V HA 0.043 4.163 4.120 0.000 0.000 0.246 334 V C 0.726 176.829 176.094 0.015 0.000 1.047 334 V CA 1.174 63.490 62.300 0.028 0.000 1.035 334 V CB -0.423 31.418 31.823 0.030 0.000 0.658 334 V HN 0.734 nan 8.190 nan 0.000 0.452 335 L N 0.211 121.440 121.223 0.010 0.000 2.446 335 L HA 0.763 5.103 4.340 0.000 0.000 0.268 335 L C -0.031 176.836 176.870 -0.005 0.000 0.975 335 L CA -0.457 54.384 54.840 0.002 0.000 0.848 335 L CB 0.993 43.054 42.059 0.003 0.000 1.225 335 L HN 0.042 nan 8.230 nan 0.000 0.410 336 A N 5.757 128.569 122.820 -0.014 0.000 2.425 336 A HA 0.581 4.901 4.320 0.000 0.000 0.242 336 A C -2.213 175.360 177.584 -0.018 0.000 1.077 336 A CA -0.911 51.112 52.037 -0.023 0.000 0.781 336 A CB -0.749 18.231 19.000 -0.032 0.000 1.020 336 A HN 0.663 nan 8.150 nan 0.000 0.494 337 P HA 0.081 nan 4.420 nan 0.000 0.259 337 P C -0.350 176.940 177.300 -0.017 0.000 1.163 337 P CA 1.015 64.104 63.100 -0.018 0.000 0.760 337 P CB 0.233 31.920 31.700 -0.023 0.000 0.762 338 S N 1.190 116.882 115.700 -0.013 0.000 2.567 338 S HA 0.667 5.137 4.470 0.000 0.000 0.270 338 S C 0.131 174.725 174.600 -0.009 0.000 1.152 338 S CA -0.697 57.496 58.200 -0.011 0.000 0.835 338 S CB 0.921 64.115 63.200 -0.010 0.000 1.115 338 S HN 0.516 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925