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 2pp7_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 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.078 52.037 0.068 0.000 0.836 4 A CB 0.000 19.074 19.000 0.123 0.000 0.831 5 T N -0.184 114.377 114.554 0.012 0.000 2.816 5 T HA 0.612 4.963 4.350 0.001 0.000 0.282 5 T C 1.548 176.230 174.700 -0.030 0.000 0.993 5 T CA 0.313 62.411 62.100 -0.004 0.000 0.994 5 T CB 1.295 70.158 68.868 -0.007 0.000 1.025 5 T HN 2.014 nan 8.240 nan 0.000 0.529 6 A N 1.063 123.863 122.820 -0.034 0.000 1.908 6 A HA 0.104 4.424 4.320 0.001 0.000 0.218 6 A C 2.656 180.201 177.584 -0.065 0.000 1.181 6 A CA 2.074 54.077 52.037 -0.056 0.000 0.627 6 A CB -1.614 17.362 19.000 -0.041 0.000 0.818 6 A HN 1.258 nan 8.150 nan 0.000 0.445 7 A N -0.366 122.427 122.820 -0.045 0.000 1.877 7 A HA -0.189 4.132 4.320 0.001 0.000 0.216 7 A C 1.926 179.480 177.584 -0.050 0.000 1.186 7 A CA 1.747 53.758 52.037 -0.043 0.000 0.620 7 A CB -0.592 18.391 19.000 -0.029 0.000 0.822 7 A HN 0.635 nan 8.150 nan 0.000 0.443 8 E N -0.361 119.812 120.200 -0.043 0.000 2.085 8 E HA -0.178 4.173 4.350 0.001 0.000 0.194 8 E C 1.867 178.422 176.600 -0.075 0.000 0.994 8 E CA 1.401 57.776 56.400 -0.040 0.000 0.801 8 E CB -0.313 29.378 29.700 -0.015 0.000 0.743 8 E HN 0.716 nan 8.360 nan 0.000 0.453 9 I N 0.900 121.392 120.570 -0.130 0.000 2.226 9 I HA -0.249 3.922 4.170 0.001 0.000 0.245 9 I C 2.458 178.452 176.117 -0.205 0.000 1.100 9 I CA 0.906 62.050 61.300 -0.261 0.000 1.374 9 I CB -0.268 37.475 38.000 -0.428 0.000 1.057 9 I HN 0.082 nan 8.210 nan 0.000 0.413 10 A N 0.601 123.336 122.820 -0.141 0.000 2.070 10 A HA -0.049 4.272 4.320 0.001 0.000 0.220 10 A C 2.400 179.934 177.584 -0.083 0.000 1.159 10 A CA 1.630 53.603 52.037 -0.107 0.000 0.656 10 A CB -0.580 18.373 19.000 -0.079 0.000 0.800 10 A HN 0.438 nan 8.150 nan 0.000 0.453 11 A N -0.749 122.027 122.820 -0.073 0.000 2.169 11 A HA 0.400 4.721 4.320 0.001 0.000 0.212 11 A C 0.933 178.487 177.584 -0.050 0.000 1.153 11 A CA -0.155 51.851 52.037 -0.052 0.000 0.756 11 A CB -0.307 18.670 19.000 -0.039 0.000 0.813 11 A HN 0.433 nan 8.150 nan 0.000 0.471 12 L N 0.905 122.091 121.223 -0.063 0.000 2.461 12 L HA 0.205 4.546 4.340 0.001 0.000 0.272 12 L C -2.147 174.697 176.870 -0.044 0.000 1.197 12 L CA -1.839 52.975 54.840 -0.044 0.000 0.836 12 L CB 0.081 42.116 42.059 -0.040 0.000 1.105 12 L HN 0.061 nan 8.230 nan 0.000 0.477 13 P HA 0.146 nan 4.420 nan 0.000 0.267 13 P C -0.924 176.351 177.300 -0.043 0.000 1.200 13 P CA -0.205 62.874 63.100 -0.036 0.000 0.772 13 P CB 0.552 32.235 31.700 -0.029 0.000 0.855 14 R N 1.513 121.981 120.500 -0.053 0.000 2.532 14 R HA 0.500 4.840 4.340 0.001 0.000 0.295 14 R C -0.327 175.927 176.300 -0.076 0.000 0.968 14 R CA -0.470 55.590 56.100 -0.067 0.000 0.916 14 R CB 1.162 31.419 30.300 -0.072 0.000 1.124 14 R HN 0.431 nan 8.270 nan 0.000 0.463 15 Q N 1.950 121.689 119.800 -0.102 0.000 2.304 15 Q HA 0.329 4.670 4.340 0.001 0.000 0.270 15 Q C -1.157 174.723 176.000 -0.201 0.000 1.035 15 Q CA -0.694 55.035 55.803 -0.124 0.000 0.781 15 Q CB 1.562 30.240 28.738 -0.101 0.000 1.261 15 Q HN 0.366 nan 8.270 nan 0.000 0.444 16 K N 2.312 122.602 120.400 -0.185 0.000 2.201 16 K HA 0.445 4.765 4.320 0.001 0.000 0.278 16 K C -1.046 175.386 176.600 -0.281 0.000 1.027 16 K CA -0.416 55.732 56.287 -0.233 0.000 0.909 16 K CB 1.530 33.942 32.500 -0.147 0.000 1.062 16 K HN 0.354 nan 8.250 nan 0.000 0.465 17 V N 3.322 122.966 119.914 -0.450 0.000 2.513 17 V HA 0.194 4.314 4.120 0.001 0.000 0.299 17 V C -0.625 175.315 176.094 -0.257 0.000 1.035 17 V CA -0.868 61.157 62.300 -0.459 0.000 0.889 17 V CB 1.765 33.048 31.823 -0.899 0.000 0.988 17 V HN 0.686 nan 8.190 nan 0.000 0.440 18 E N 3.947 124.070 120.200 -0.128 0.000 2.115 18 E HA 0.502 4.853 4.350 0.001 0.000 0.282 18 E C -0.625 176.014 176.600 0.065 0.000 0.987 18 E CA -0.146 56.246 56.400 -0.014 0.000 0.797 18 E CB 1.168 30.873 29.700 0.009 0.000 1.086 18 E HN 0.493 nan 8.360 nan 0.000 0.397 19 L N 2.786 124.087 121.223 0.130 0.000 2.436 19 L HA 0.418 4.759 4.340 0.001 0.000 0.265 19 L C 0.077 177.070 176.870 0.205 0.000 1.168 19 L CA -0.669 54.306 54.840 0.226 0.000 0.815 19 L CB 0.496 42.697 42.059 0.237 0.000 1.109 19 L HN 0.341 nan 8.230 nan 0.000 0.462 20 V N -2.282 117.781 119.914 0.249 0.000 3.001 20 V HA 0.512 4.632 4.120 0.001 0.000 0.314 20 V C -0.792 175.448 176.094 0.243 0.000 1.099 20 V CA -1.131 61.299 62.300 0.216 0.000 0.989 20 V CB 1.948 33.898 31.823 0.212 0.000 1.040 20 V HN 0.511 nan 8.190 nan 0.000 0.434 21 D N 3.129 123.668 120.400 0.231 0.000 2.389 21 D HA 0.388 5.028 4.640 0.001 0.000 0.247 21 D C -2.454 174.009 176.300 0.271 0.000 1.128 21 D CA -0.958 53.179 54.000 0.228 0.000 0.884 21 D CB 1.048 41.965 40.800 0.195 0.000 1.194 21 D HN 0.512 nan 8.370 nan 0.000 0.441 22 P HA 0.053 nan 4.420 nan 0.000 0.269 22 P C -1.909 175.389 177.300 -0.003 0.000 1.217 22 P CA -0.874 62.298 63.100 0.119 0.000 0.783 22 P CB 0.128 31.850 31.700 0.036 0.000 0.898 23 P HA 0.069 nan 4.420 nan 0.000 0.253 23 P C -0.243 177.005 177.300 -0.086 0.000 1.260 23 P CA 0.223 63.210 63.100 -0.190 0.000 0.800 23 P CB 0.036 31.535 31.700 -0.335 0.000 1.162 24 F N 0.002 120.054 119.950 0.170 0.000 2.444 24 F HA 0.221 4.748 4.527 0.001 0.000 0.331 24 F C 1.144 177.016 175.800 0.120 0.000 1.167 24 F CA -0.412 57.664 58.000 0.128 0.000 1.262 24 F CB 0.498 39.562 39.000 0.106 0.000 1.196 24 F HN -0.348 nan 8.300 nan 0.000 0.583 25 V N 0.924 121.002 119.914 0.273 0.000 2.656 25 V HA 0.190 4.310 4.120 0.001 0.000 0.307 25 V C -0.010 176.190 176.094 0.177 0.000 1.051 25 V CA -1.074 61.317 62.300 0.152 0.000 0.893 25 V CB 1.485 33.332 31.823 0.042 0.000 0.999 25 V HN 0.801 nan 8.190 nan 0.000 0.426 26 H N 2.988 122.197 119.070 0.232 0.000 2.913 26 H HA 0.384 4.941 4.556 0.001 0.000 0.365 26 H C 0.220 175.727 175.328 0.299 0.000 1.155 26 H CA 0.028 56.213 56.048 0.228 0.000 1.417 26 H CB 0.867 30.764 29.762 0.224 0.000 1.386 26 H HN 0.783 nan 8.280 nan 0.000 0.614 27 A N 3.456 126.513 122.820 0.395 0.000 2.511 27 A HA 0.189 4.509 4.320 0.001 0.000 0.242 27 A C 0.124 177.953 177.584 0.408 0.000 1.069 27 A CA 0.379 52.572 52.037 0.261 0.000 0.763 27 A CB -0.318 18.769 19.000 0.145 0.000 1.001 27 A HN 1.036 nan 8.150 nan 0.000 0.498 28 H N -0.296 118.866 119.070 0.154 0.000 2.967 28 H HA 0.664 5.220 4.556 0.001 0.000 0.318 28 H C -1.334 174.064 175.328 0.116 0.000 1.375 28 H CA -0.218 55.931 56.048 0.168 0.000 1.132 28 H CB 0.853 30.694 29.762 0.132 0.000 1.848 28 H HN 0.589 nan 8.280 nan 0.000 0.524 29 S N -0.344 115.486 115.700 0.216 0.000 2.501 29 S HA 0.187 4.658 4.470 0.001 0.000 0.301 29 S C 0.755 175.517 174.600 0.271 0.000 1.096 29 S CA -0.480 57.782 58.200 0.105 0.000 1.063 29 S CB 1.868 65.107 63.200 0.066 0.000 1.042 29 S HN 0.674 nan 8.310 nan 0.000 0.494 30 Q N 1.809 121.660 119.800 0.084 0.000 2.020 30 Q HA 0.048 4.388 4.340 0.001 0.000 0.198 30 Q C 0.161 176.281 176.000 0.201 0.000 0.974 30 Q CA 1.036 56.894 55.803 0.092 0.000 0.829 30 Q CB -0.025 28.588 28.738 -0.208 0.000 0.894 30 Q HN 0.561 nan 8.270 nan 0.000 0.433 31 V N 1.759 121.706 119.914 0.055 0.000 2.530 31 V HA 0.226 4.346 4.120 0.001 0.000 0.282 31 V C 0.068 176.081 176.094 -0.135 0.000 1.048 31 V CA -0.597 61.705 62.300 0.003 0.000 0.997 31 V CB 0.906 32.705 31.823 -0.042 0.000 0.987 31 V HN 0.284 nan 8.190 nan 0.000 0.477 32 A N 4.634 127.231 122.820 -0.371 0.000 2.540 32 A HA 0.145 4.466 4.320 0.001 0.000 0.239 32 A C 0.412 177.821 177.584 -0.292 0.000 1.061 32 A CA 0.013 51.644 52.037 -0.678 0.000 0.758 32 A CB -0.140 18.553 19.000 -0.511 0.000 0.991 32 A HN 0.883 nan 8.150 nan 0.000 0.502 33 E N 1.746 121.803 120.200 -0.238 0.000 2.014 33 E HA 0.463 4.814 4.350 0.001 0.000 0.275 33 E C 0.761 177.302 176.600 -0.098 0.000 0.997 33 E CA 0.500 56.828 56.400 -0.120 0.000 0.804 33 E CB 0.586 30.241 29.700 -0.075 0.000 1.090 33 E HN 1.310 nan 8.360 nan 0.000 0.401 34 G N 2.471 111.223 108.800 -0.081 0.000 2.725 34 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 34 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 34 G C 0.377 175.242 174.900 -0.057 0.000 1.357 34 G CA -0.799 44.266 45.100 -0.057 0.000 0.866 34 G HN 0.682 nan 8.290 nan 0.000 0.548 35 G N -0.109 108.670 108.800 -0.034 0.000 2.611 35 G HA2 0.612 4.573 3.960 0.001 0.000 0.273 35 G HA3 0.612 4.573 3.960 0.001 0.000 0.273 35 G C -2.045 172.848 174.900 -0.010 0.000 1.305 35 G CA -0.078 45.010 45.100 -0.020 0.000 1.010 35 G HN 0.713 nan 8.290 nan 0.000 0.509 36 P HA 0.161 nan 4.420 nan 0.000 0.265 36 P C -0.467 176.868 177.300 0.059 0.000 1.187 36 P CA 0.424 63.550 63.100 0.044 0.000 0.766 36 P CB 0.474 32.224 31.700 0.083 0.000 0.820 37 K N 0.568 121.008 120.400 0.067 0.000 2.400 37 K HA 0.635 4.955 4.320 0.001 0.000 0.246 37 K C -1.169 175.489 176.600 0.096 0.000 0.995 37 K CA -1.222 55.096 56.287 0.051 0.000 0.840 37 K CB 1.201 33.706 32.500 0.009 0.000 1.293 37 K HN -0.033 nan 8.250 nan 0.000 0.445 38 V N 2.131 122.065 119.914 0.033 0.000 2.368 38 V HA 0.133 4.253 4.120 0.001 0.000 0.266 38 V C -0.383 175.682 176.094 -0.050 0.000 1.045 38 V CA -0.747 61.559 62.300 0.011 0.000 0.899 38 V CB 1.056 32.839 31.823 -0.067 0.000 1.006 38 V HN 0.482 nan 8.190 nan 0.000 0.470 39 V N 5.361 125.240 119.914 -0.058 0.000 2.383 39 V HA 0.365 4.486 4.120 0.001 0.000 0.275 39 V C 0.169 176.110 176.094 -0.256 0.000 1.036 39 V CA -0.630 61.571 62.300 -0.166 0.000 0.889 39 V CB 1.263 33.035 31.823 -0.085 0.000 0.985 39 V HN 0.885 nan 8.190 nan 0.000 0.459 40 E N 4.418 124.373 120.200 -0.409 0.000 2.166 40 E HA 0.644 4.994 4.350 0.001 0.000 0.275 40 E C -1.436 174.837 176.600 -0.545 0.000 0.941 40 E CA -0.271 55.942 56.400 -0.312 0.000 0.784 40 E CB 1.757 31.341 29.700 -0.192 0.000 1.115 40 E HN 0.546 nan 8.360 nan 0.000 0.399 41 F N 0.472 120.382 119.950 -0.067 0.000 2.576 41 F HA 0.438 4.966 4.527 0.000 0.000 0.313 41 F C 0.047 175.834 175.800 -0.020 0.000 1.078 41 F CA -0.736 57.232 58.000 -0.054 0.000 0.921 41 F CB 2.472 41.440 39.000 -0.053 0.000 1.232 41 F HN 0.158 nan 8.300 nan 0.000 0.459 42 T N 3.570 118.232 114.554 0.180 0.000 2.848 42 T HA 0.663 5.013 4.350 0.001 0.000 0.285 42 T C -0.619 174.159 174.700 0.131 0.000 0.995 42 T CA -0.670 61.505 62.100 0.125 0.000 0.970 42 T CB 1.281 70.194 68.868 0.075 0.000 0.976 42 T HN 0.400 nan 8.240 nan 0.000 0.441 43 M N 2.673 122.348 119.600 0.124 0.000 2.393 43 M HA 0.536 5.017 4.480 0.001 0.000 0.299 43 M C -1.052 175.329 176.300 0.135 0.000 1.103 43 M CA -1.074 54.310 55.300 0.140 0.000 0.910 43 M CB 2.535 35.234 32.600 0.166 0.000 1.659 43 M HN 0.241 nan 8.290 nan 0.000 0.445 44 V N 3.867 123.850 119.914 0.115 0.000 2.427 44 V HA 0.456 4.576 4.120 0.001 0.000 0.286 44 V C -0.069 176.059 176.094 0.058 0.000 1.034 44 V CA -0.657 61.691 62.300 0.080 0.000 0.893 44 V CB 1.696 33.553 31.823 0.058 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.612 125.181 120.570 -0.002 0.000 2.416 45 I HA 0.289 4.459 4.170 0.001 0.000 0.288 45 I C 0.203 176.246 176.117 -0.124 0.000 1.051 45 I CA 0.045 61.259 61.300 -0.144 0.000 1.375 45 I CB 0.611 38.422 38.000 -0.316 0.000 1.407 45 I HN 0.536 nan 8.210 nan 0.000 0.516 46 E N 6.672 126.791 120.200 -0.134 0.000 2.145 46 E HA 0.281 4.631 4.350 0.001 0.000 0.262 46 E C -0.924 175.605 176.600 -0.119 0.000 0.883 46 E CA -0.544 55.803 56.400 -0.087 0.000 0.748 46 E CB 1.475 31.152 29.700 -0.038 0.000 1.140 46 E HN 0.505 nan 8.360 nan 0.000 0.417 47 E N 3.252 123.400 120.200 -0.086 0.000 2.217 47 E HA 0.146 4.496 4.350 0.001 0.000 0.279 47 E C -0.003 176.582 176.600 -0.025 0.000 1.068 47 E CA 0.023 56.389 56.400 -0.056 0.000 0.882 47 E CB 0.635 30.340 29.700 0.008 0.000 1.039 47 E HN 0.320 nan 8.360 nan 0.000 0.418 48 K N 1.860 122.232 120.400 -0.046 0.000 2.551 48 K HA 0.408 4.728 4.320 0.001 0.000 0.269 48 K C -0.941 175.585 176.600 -0.125 0.000 0.949 48 K CA -1.077 55.175 56.287 -0.058 0.000 0.849 48 K CB 1.625 34.093 32.500 -0.053 0.000 1.411 48 K HN 0.041 nan 8.250 nan 0.000 0.432 49 K N 2.303 122.600 120.400 -0.172 0.000 2.322 49 K HA 0.295 4.616 4.320 0.001 0.000 0.283 49 K C 0.064 176.546 176.600 -0.195 0.000 1.042 49 K CA -0.397 55.724 56.287 -0.278 0.000 0.958 49 K CB 0.453 32.785 32.500 -0.281 0.000 0.984 49 K HN 0.596 nan 8.250 nan 0.000 0.473 50 I N -0.942 119.491 120.570 -0.228 0.000 2.646 50 I HA 0.451 4.621 4.170 0.001 0.000 0.299 50 I C -0.608 175.373 176.117 -0.226 0.000 1.036 50 I CA -1.271 59.916 61.300 -0.188 0.000 1.074 50 I CB 1.891 39.796 38.000 -0.157 0.000 1.258 50 I HN 0.077 nan 8.210 nan 0.000 0.430 51 V N 5.861 125.672 119.914 -0.171 0.000 2.370 51 V HA 0.283 4.403 4.120 0.001 0.000 0.279 51 V C 0.877 176.865 176.094 -0.177 0.000 1.029 51 V CA -0.347 61.848 62.300 -0.174 0.000 0.870 51 V CB 1.370 33.125 31.823 -0.114 0.000 0.984 51 V HN 0.842 nan 8.190 nan 0.000 0.451 52 I N 0.591 121.010 120.570 -0.252 0.000 4.057 52 I HA 0.451 4.622 4.170 0.001 0.000 0.334 52 I C 0.194 176.220 176.117 -0.151 0.000 1.308 52 I CA -0.023 61.132 61.300 -0.241 0.000 1.125 52 I CB 0.541 38.272 38.000 -0.450 0.000 1.034 52 I HN 0.660 nan 8.210 nan 0.000 0.401 53 D N -0.336 119.993 120.400 -0.118 0.000 2.677 53 D HA 0.120 4.760 4.640 0.001 0.000 0.298 53 D C -0.200 176.091 176.300 -0.015 0.000 1.250 53 D CA -0.295 53.692 54.000 -0.021 0.000 0.888 53 D CB 0.502 41.347 40.800 0.075 0.000 1.397 53 D HN 0.040 nan 8.370 nan 0.000 0.461 54 D N -0.954 119.453 120.400 0.011 0.000 2.349 54 D HA 0.143 4.784 4.640 0.001 0.000 0.224 54 D C 1.241 177.553 176.300 0.020 0.000 1.029 54 D CA 0.421 54.426 54.000 0.009 0.000 0.879 54 D CB -0.285 40.522 40.800 0.012 0.000 0.906 54 D HN 0.439 nan 8.370 nan 0.000 0.528 55 A N -0.063 122.780 122.820 0.039 0.000 2.275 55 A HA 0.553 4.873 4.320 0.001 0.000 0.212 55 A C 1.907 179.514 177.584 0.038 0.000 1.201 55 A CA 0.310 52.381 52.037 0.058 0.000 0.843 55 A CB -0.608 18.464 19.000 0.120 0.000 0.873 55 A HN 0.519 nan 8.150 nan 0.000 0.492 56 G N -0.857 107.943 108.800 -0.000 0.000 2.143 56 G HA2 -0.240 3.721 3.960 0.001 0.000 0.249 56 G HA3 -0.240 3.721 3.960 0.001 0.000 0.249 56 G C 0.350 175.220 174.900 -0.049 0.000 0.981 56 G CA 0.386 45.471 45.100 -0.025 0.000 0.665 56 G HN 0.607 nan 8.290 nan 0.000 0.528 57 T N 1.279 115.789 114.554 -0.073 0.000 2.902 57 T HA 0.399 4.749 4.350 0.001 0.000 0.301 57 T C 0.392 174.949 174.700 -0.238 0.000 1.012 57 T CA 0.612 62.617 62.100 -0.159 0.000 1.151 57 T CB 1.115 69.775 68.868 -0.347 0.000 0.946 57 T HN 0.476 nan 8.240 nan 0.000 0.542 58 E N 1.453 121.534 120.200 -0.198 0.000 2.202 58 E HA 0.598 4.948 4.350 0.001 0.000 0.272 58 E C -0.901 175.530 176.600 -0.281 0.000 0.951 58 E CA -0.851 55.412 56.400 -0.228 0.000 0.813 58 E CB 1.898 31.506 29.700 -0.153 0.000 1.151 58 E HN 0.247 nan 8.360 nan 0.000 0.398 59 V N 2.300 121.983 119.914 -0.384 0.000 2.680 59 V HA 0.132 4.252 4.120 0.001 0.000 0.309 59 V C -0.489 175.418 176.094 -0.312 0.000 1.052 59 V CA -0.800 61.269 62.300 -0.386 0.000 0.908 59 V CB 1.793 33.136 31.823 -0.800 0.000 1.001 59 V HN 0.702 nan 8.190 nan 0.000 0.431 60 H N 3.594 122.583 119.070 -0.135 0.000 3.109 60 H HA 0.380 4.936 4.556 0.001 0.000 0.266 60 H C 0.470 175.696 175.328 -0.170 0.000 1.334 60 H CA 0.125 56.107 56.048 -0.110 0.000 1.456 60 H CB 0.794 30.528 29.762 -0.046 0.000 1.587 60 H HN 0.778 nan 8.280 nan 0.000 0.500 61 A N 4.094 126.838 122.820 -0.127 0.000 2.407 61 A HA 0.352 4.673 4.320 0.001 0.000 0.248 61 A C 0.449 177.949 177.584 -0.139 0.000 1.082 61 A CA -0.247 51.724 52.037 -0.110 0.000 0.785 61 A CB 0.360 19.311 19.000 -0.082 0.000 1.020 61 A HN 0.721 nan 8.150 nan 0.000 0.489 62 M N 2.329 121.819 119.600 -0.184 0.000 2.018 62 M HA 0.453 4.933 4.480 0.001 0.000 0.311 62 M C -0.227 175.896 176.300 -0.295 0.000 0.928 62 M CA 0.075 55.208 55.300 -0.279 0.000 0.911 62 M CB 1.639 34.028 32.600 -0.351 0.000 1.447 62 M HN 0.724 nan 8.290 nan 0.000 0.407 63 A N 3.208 125.872 122.820 -0.260 0.000 2.285 63 A HA 0.738 5.059 4.320 0.001 0.000 0.310 63 A C -0.846 176.660 177.584 -0.130 0.000 1.266 63 A CA -0.530 51.424 52.037 -0.138 0.000 0.832 63 A CB 0.296 19.269 19.000 -0.044 0.000 1.163 63 A HN 0.667 nan 8.150 nan 0.000 0.499 64 F N 2.299 122.256 119.950 0.012 0.000 2.571 64 F HA 0.088 4.615 4.527 0.001 0.000 0.384 64 F C 1.438 177.277 175.800 0.066 0.000 1.058 64 F CA 1.379 59.409 58.000 0.050 0.000 1.200 64 F CB 0.059 39.152 39.000 0.155 0.000 1.077 64 F HN 0.837 nan 8.300 nan 0.000 0.558 65 N N 1.987 120.823 118.700 0.228 0.000 2.753 65 N HA -0.220 4.521 4.740 0.001 0.000 0.251 65 N C 0.989 176.568 175.510 0.115 0.000 1.097 65 N CA 1.371 54.519 53.050 0.164 0.000 0.786 65 N CB -1.107 37.495 38.487 0.193 0.000 1.137 65 N HN 1.124 nan 8.380 nan 0.000 0.566 66 G N -2.430 106.417 108.800 0.079 0.000 2.162 66 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 66 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 66 G C 0.119 175.050 174.900 0.053 0.000 0.976 66 G CA 1.417 46.544 45.100 0.044 0.000 0.655 66 G HN 1.358 nan 8.290 nan 0.000 0.533 67 T N -2.679 111.928 114.554 0.088 0.000 2.908 67 T HA 0.722 5.072 4.350 0.001 0.000 0.290 67 T C -0.607 174.148 174.700 0.092 0.000 1.034 67 T CA -0.534 61.617 62.100 0.086 0.000 1.010 67 T CB 2.998 71.930 68.868 0.107 0.000 1.068 67 T HN 0.815 nan 8.240 nan 0.000 0.481 68 V N 4.099 124.053 119.914 0.067 0.000 2.350 68 V HA 0.476 4.596 4.120 0.001 0.000 0.285 68 V C -2.091 174.008 176.094 0.010 0.000 1.014 68 V CA -1.877 60.460 62.300 0.063 0.000 0.831 68 V CB 1.311 33.195 31.823 0.100 0.000 1.000 68 V HN 0.837 nan 8.190 nan 0.000 0.433 69 P HA 0.227 nan 4.420 nan 0.000 0.276 69 P C 0.408 177.792 177.300 0.140 0.000 1.261 69 P CA 0.015 63.132 63.100 0.029 0.000 0.800 69 P CB 0.919 32.597 31.700 -0.036 0.000 1.066 70 G N 0.841 109.766 108.800 0.209 0.000 2.690 70 G HA2 0.241 4.202 3.960 0.001 0.000 0.239 70 G HA3 0.241 4.202 3.960 0.001 0.000 0.239 70 G C -2.261 172.831 174.900 0.321 0.000 1.233 70 G CA -0.755 44.536 45.100 0.317 0.000 0.847 70 G HN 0.424 nan 8.290 nan 0.000 0.588 71 P HA 0.151 nan 4.420 nan 0.000 0.274 71 P C -0.382 177.043 177.300 0.208 0.000 1.237 71 P CA -0.632 62.638 63.100 0.283 0.000 0.793 71 P CB 1.132 32.977 31.700 0.241 0.000 0.977 72 L N 2.654 123.935 121.223 0.096 0.000 2.319 72 L HA 0.250 4.590 4.340 0.001 0.000 0.280 72 L C 0.219 177.091 176.870 0.003 0.000 1.099 72 L CA 0.262 55.024 54.840 -0.131 0.000 0.828 72 L CB -0.237 41.637 42.059 -0.307 0.000 1.150 72 L HN 0.286 nan 8.230 nan 0.000 0.442 73 M N 5.258 124.810 119.600 -0.079 0.000 2.238 73 M HA 0.430 4.911 4.480 0.001 0.000 0.350 73 M C -0.960 175.319 176.300 -0.035 0.000 1.138 73 M CA -0.641 54.540 55.300 -0.199 0.000 1.040 73 M CB 1.640 33.735 32.600 -0.842 0.000 1.639 73 M HN 0.262 nan 8.290 nan 0.000 0.451 74 V N 4.690 124.781 119.914 0.294 0.000 2.409 74 V HA 0.671 4.791 4.120 0.001 0.000 0.291 74 V C -0.100 176.140 176.094 0.243 0.000 1.020 74 V CA -0.702 61.633 62.300 0.059 0.000 0.848 74 V CB 1.487 33.090 31.823 -0.367 0.000 0.990 74 V HN 0.766 nan 8.190 nan 0.000 0.430 75 V N 2.044 121.997 119.914 0.066 0.000 3.119 75 V HA 0.757 4.877 4.120 0.001 0.000 0.311 75 V C -0.959 175.070 176.094 -0.109 0.000 1.259 75 V CA -0.851 61.497 62.300 0.081 0.000 1.067 75 V CB 2.273 34.134 31.823 0.064 0.000 1.123 75 V HN 0.816 nan 8.190 nan 0.000 0.463 76 H N -0.445 118.652 119.070 0.045 0.000 2.670 76 H HA 0.550 5.106 4.556 0.001 0.000 0.361 76 H C -0.267 175.062 175.328 0.002 0.000 1.169 76 H CA -0.348 55.722 56.048 0.037 0.000 1.198 76 H CB 1.298 31.080 29.762 0.033 0.000 1.700 76 H HN 0.892 nan 8.280 nan 0.000 0.542 77 Q N 1.281 121.161 119.800 0.134 0.000 2.283 77 Q HA -0.107 4.233 4.340 0.001 0.000 0.301 77 Q C -0.343 175.659 176.000 0.004 0.000 1.063 77 Q CA 0.658 56.497 55.803 0.059 0.000 0.952 77 Q CB 0.161 28.948 28.738 0.082 0.000 1.166 77 Q HN 0.724 nan 8.270 nan 0.000 0.381 78 D N 1.577 121.924 120.400 -0.087 0.000 3.028 78 D HA -0.174 4.467 4.640 0.001 0.000 0.207 78 D C -0.770 175.384 176.300 -0.244 0.000 1.100 78 D CA 1.154 55.048 54.000 -0.177 0.000 0.995 78 D CB -0.586 40.160 40.800 -0.090 0.000 1.108 78 D HN 0.599 nan 8.370 nan 0.000 0.421 79 D N -0.732 119.568 120.400 -0.166 0.000 2.371 79 D HA 0.202 4.842 4.640 0.001 0.000 0.242 79 D C 0.424 176.486 176.300 -0.396 0.000 1.218 79 D CA 0.316 54.233 54.000 -0.139 0.000 0.945 79 D CB 0.237 41.024 40.800 -0.022 0.000 1.137 79 D HN 0.060 nan 8.370 nan 0.000 0.464 80 Y N 0.003 120.207 120.300 -0.159 0.000 2.360 80 Y HA 0.379 4.930 4.550 0.000 0.000 0.337 80 Y C 0.223 175.921 175.900 -0.338 0.000 1.039 80 Y CA -0.781 57.159 58.100 -0.267 0.000 1.109 80 Y CB 1.247 39.597 38.460 -0.184 0.000 1.201 80 Y HN 0.112 nan 8.280 nan 0.000 0.458 81 L N 3.714 124.614 121.223 -0.539 0.000 2.264 81 L HA 0.441 4.781 4.340 0.001 0.000 0.289 81 L C -0.541 176.121 176.870 -0.345 0.000 1.044 81 L CA -0.320 54.216 54.840 -0.507 0.000 0.807 81 L CB 0.803 42.274 42.059 -0.980 0.000 1.192 81 L HN 0.718 nan 8.230 nan 0.000 0.425 82 E N 5.150 125.302 120.200 -0.081 0.000 2.141 82 E HA 0.300 4.650 4.350 0.001 0.000 0.259 82 E C -1.585 175.057 176.600 0.070 0.000 0.883 82 E CA -0.789 55.598 56.400 -0.022 0.000 0.744 82 E CB 1.480 31.161 29.700 -0.032 0.000 1.150 82 E HN 0.502 nan 8.360 nan 0.000 0.420 83 L N 4.123 125.403 121.223 0.096 0.000 2.296 83 L HA 0.448 4.789 4.340 0.001 0.000 0.286 83 L C -0.759 176.185 176.870 0.124 0.000 1.023 83 L CA -0.046 54.888 54.840 0.157 0.000 0.812 83 L CB 1.801 43.991 42.059 0.218 0.000 1.223 83 L HN 0.359 nan 8.230 nan 0.000 0.421 84 T N 6.557 121.176 114.554 0.109 0.000 2.728 84 T HA 0.451 4.802 4.350 0.001 0.000 0.296 84 T C -0.569 174.193 174.700 0.103 0.000 0.940 84 T CA -0.024 62.130 62.100 0.089 0.000 1.013 84 T CB 0.422 69.329 68.868 0.064 0.000 0.912 84 T HN 0.459 nan 8.240 nan 0.000 0.484 85 L N 5.707 126.994 121.223 0.107 0.000 2.313 85 L HA 0.670 5.010 4.340 0.001 0.000 0.283 85 L C -1.109 175.824 176.870 0.105 0.000 1.013 85 L CA -0.516 54.398 54.840 0.123 0.000 0.816 85 L CB 0.862 43.010 42.059 0.148 0.000 1.236 85 L HN 0.593 nan 8.230 nan 0.000 0.419 86 I N 4.573 125.203 120.570 0.100 0.000 2.436 86 I HA 0.380 4.550 4.170 0.001 0.000 0.289 86 I C -0.541 175.619 176.117 0.071 0.000 1.010 86 I CA -0.565 60.781 61.300 0.078 0.000 1.098 86 I CB 1.733 39.771 38.000 0.064 0.000 1.266 86 I HN 0.535 nan 8.210 nan 0.000 0.434 87 N N 8.608 127.353 118.700 0.075 0.000 2.609 87 N HA 0.379 5.119 4.740 0.001 0.000 0.234 87 N C -2.632 172.918 175.510 0.066 0.000 1.001 87 N CA -2.163 50.936 53.050 0.082 0.000 0.926 87 N CB 1.138 39.702 38.487 0.129 0.000 1.130 87 N HN 0.190 nan 8.380 nan 0.000 0.510 88 P HA 0.070 nan 4.420 nan 0.000 0.270 88 P C 0.325 177.653 177.300 0.045 0.000 1.223 88 P CA 0.023 63.148 63.100 0.042 0.000 0.785 88 P CB 0.763 32.482 31.700 0.032 0.000 0.923 89 E N 0.101 120.323 120.200 0.038 0.000 2.331 89 E HA -0.182 4.169 4.350 0.001 0.000 0.199 89 E C 1.121 177.743 176.600 0.035 0.000 1.008 89 E CA 1.613 58.034 56.400 0.035 0.000 0.843 89 E CB -1.120 28.596 29.700 0.028 0.000 0.761 89 E HN 0.480 nan 8.360 nan 0.000 0.507 90 T N -1.516 113.059 114.554 0.034 0.000 2.962 90 T HA -0.056 4.295 4.350 0.001 0.000 0.270 90 T C 0.860 175.584 174.700 0.042 0.000 1.088 90 T CA 0.308 62.428 62.100 0.033 0.000 1.127 90 T CB -0.292 68.593 68.868 0.028 0.000 0.883 90 T HN 0.001 nan 8.240 nan 0.000 0.493 91 N N 1.956 120.688 118.700 0.052 0.000 2.381 91 N HA 0.259 5.000 4.740 0.001 0.000 0.254 91 N C 1.393 176.945 175.510 0.071 0.000 1.264 91 N CA 0.647 53.742 53.050 0.075 0.000 0.942 91 N CB 1.153 39.710 38.487 0.118 0.000 1.190 91 N HN 0.508 nan 8.380 nan 0.000 0.495 92 T N -3.213 111.388 114.554 0.079 0.000 2.959 92 T HA 0.356 4.706 4.350 0.001 0.000 0.254 92 T C 0.557 175.274 174.700 0.030 0.000 1.003 92 T CA 0.010 62.140 62.100 0.051 0.000 0.950 92 T CB 0.011 68.907 68.868 0.048 0.000 1.090 92 T HN 0.218 nan 8.240 nan 0.000 0.503 93 L N 1.481 122.713 121.223 0.014 0.000 2.319 93 L HA 0.631 4.972 4.340 0.001 0.000 0.267 93 L C 0.107 176.822 176.870 -0.259 0.000 1.011 93 L CA -1.440 53.334 54.840 -0.109 0.000 0.818 93 L CB 1.926 43.898 42.059 -0.145 0.000 1.316 93 L HN 0.118 nan 8.230 nan 0.000 0.432 94 M N 2.080 121.541 119.600 -0.232 0.000 2.238 94 M HA 0.250 4.731 4.480 0.001 0.000 0.347 94 M C -0.969 175.056 176.300 -0.458 0.000 1.173 94 M CA 0.522 55.690 55.300 -0.220 0.000 1.147 94 M CB 0.098 32.632 32.600 -0.111 0.000 1.547 94 M HN 0.550 nan 8.290 nan 0.000 0.455 95 H N 2.831 121.909 119.070 0.014 0.000 2.949 95 H HA 0.604 5.160 4.556 0.001 0.000 0.356 95 H C -0.885 174.446 175.328 0.005 0.000 1.212 95 H CA -0.692 55.350 56.048 -0.009 0.000 1.136 95 H CB 1.850 31.608 29.762 -0.007 0.000 1.869 95 H HN 0.780 nan 8.280 nan 0.000 0.556 96 N N 0.279 119.077 118.700 0.164 0.000 3.439 96 N HA 0.389 5.129 4.740 0.001 0.000 0.313 96 N C -1.469 174.154 175.510 0.189 0.000 1.598 96 N CA -0.714 52.418 53.050 0.136 0.000 0.830 96 N CB 1.850 40.375 38.487 0.064 0.000 1.849 96 N HN 0.623 nan 8.380 nan 0.000 0.598 97 I N -0.671 119.955 120.570 0.092 0.000 2.644 97 I HA 0.407 4.577 4.170 0.001 0.000 0.291 97 I C -1.934 174.087 176.117 -0.160 0.000 1.180 97 I CA -0.496 60.785 61.300 -0.032 0.000 1.040 97 I CB 1.841 39.717 38.000 -0.207 0.000 1.255 97 I HN 0.500 nan 8.210 nan 0.000 0.422 98 D N 7.453 127.675 120.400 -0.297 0.000 2.425 98 D HA 0.381 5.021 4.640 0.001 0.000 0.240 98 D C -1.250 174.819 176.300 -0.385 0.000 1.080 98 D CA 0.154 53.984 54.000 -0.284 0.000 0.836 98 D CB 1.303 41.920 40.800 -0.304 0.000 1.125 98 D HN 0.164 nan 8.370 nan 0.000 0.525 99 F N 1.184 120.984 119.950 -0.250 0.000 2.391 99 F HA 0.218 4.746 4.527 0.001 0.000 0.359 99 F C 1.763 177.453 175.800 -0.183 0.000 1.122 99 F CA -0.413 57.419 58.000 -0.279 0.000 1.120 99 F CB 0.912 39.539 39.000 -0.620 0.000 1.142 99 F HN 0.547 nan 8.300 nan 0.000 0.483 100 H N 1.982 121.063 119.070 0.019 0.000 2.518 100 H HA -0.127 4.430 4.556 0.001 0.000 0.289 100 H C 1.925 177.177 175.328 -0.127 0.000 1.051 100 H CA 0.574 56.656 56.048 0.055 0.000 1.280 100 H CB 0.420 30.328 29.762 0.244 0.000 1.380 100 H HN 0.766 nan 8.280 nan 0.000 0.566 101 A N 1.074 123.693 122.820 -0.336 0.000 2.119 101 A HA 0.220 4.540 4.320 0.001 0.000 0.217 101 A C 1.435 178.625 177.584 -0.656 0.000 1.153 101 A CA 0.614 52.006 52.037 -1.075 0.000 0.692 101 A CB -0.063 18.427 19.000 -0.850 0.000 0.799 101 A HN 0.329 nan 8.150 nan 0.000 0.458 102 A N -0.891 121.526 122.820 -0.672 0.000 2.269 102 A HA 0.620 4.940 4.320 0.001 0.000 0.319 102 A C -0.052 177.356 177.584 -0.293 0.000 1.110 102 A CA -0.174 51.436 52.037 -0.711 0.000 0.847 102 A CB 0.486 18.763 19.000 -1.204 0.000 1.161 102 A HN 0.157 nan 8.150 nan 0.000 0.497 103 T N 0.594 115.048 114.554 -0.167 0.000 2.815 103 T HA 0.680 5.030 4.350 0.001 0.000 0.289 103 T C 0.022 174.696 174.700 -0.043 0.000 1.000 103 T CA 0.516 62.570 62.100 -0.076 0.000 0.958 103 T CB 0.924 69.770 68.868 -0.035 0.000 0.944 103 T HN 2.179 nan 8.240 nan 0.000 0.442 104 G N 1.878 110.657 108.800 -0.035 0.000 2.539 104 G HA2 0.423 4.383 3.960 0.001 0.000 0.686 104 G HA3 0.423 4.383 3.960 0.001 0.000 0.686 104 G C 0.151 175.043 174.900 -0.012 0.000 1.258 104 G CA -0.293 44.799 45.100 -0.012 0.000 0.846 104 G HN 1.759 nan 8.290 nan 0.000 0.647 105 A N -0.264 122.557 122.820 0.002 0.000 2.640 105 A HA 0.091 4.411 4.320 0.001 0.000 0.300 105 A C 1.489 179.075 177.584 0.003 0.000 1.499 105 A CA 1.650 53.691 52.037 0.008 0.000 0.759 105 A CB -1.873 17.137 19.000 0.017 0.000 1.048 105 A HN 2.557 nan 8.150 nan 0.000 0.450 106 L N -3.769 117.454 121.223 -0.000 0.000 3.737 106 L HA -0.275 4.065 4.340 0.001 0.000 0.418 106 L C 1.603 178.466 176.870 -0.011 0.000 1.216 106 L CA 0.823 55.664 54.840 0.002 0.000 0.915 106 L CB -1.993 40.074 42.059 0.014 0.000 1.834 106 L HN 2.370 nan 8.230 nan 0.000 0.943 107 G N -1.856 106.925 108.800 -0.032 0.000 2.159 107 G HA2 0.049 4.009 3.960 0.001 0.000 0.256 107 G HA3 0.049 4.009 3.960 0.001 0.000 0.256 107 G C 1.072 175.944 174.900 -0.047 0.000 0.977 107 G CA 0.597 45.659 45.100 -0.063 0.000 0.652 107 G HN 1.812 nan 8.290 nan 0.000 0.531 108 G N -1.851 106.943 108.800 -0.010 0.000 2.255 108 G HA2 0.161 4.122 3.960 0.001 0.000 0.196 108 G HA3 0.161 4.122 3.960 0.001 0.000 0.196 108 G C 1.817 176.740 174.900 0.038 0.000 0.998 108 G CA 1.075 46.201 45.100 0.043 0.000 0.656 108 G HN 1.793 nan 8.290 nan 0.000 0.490 109 G N 0.835 109.640 108.800 0.007 0.000 2.422 109 G HA2 0.239 4.199 3.960 0.001 0.000 0.218 109 G HA3 0.239 4.199 3.960 0.001 0.000 0.218 109 G C 1.698 176.611 174.900 0.021 0.000 1.140 109 G CA 1.729 46.834 45.100 0.009 0.000 0.775 109 G HN 1.408 nan 8.290 nan 0.000 0.545 110 G N 0.274 109.087 108.800 0.020 0.000 2.534 110 G HA2 0.048 4.008 3.960 0.001 0.000 0.217 110 G HA3 0.048 4.008 3.960 0.001 0.000 0.217 110 G C 1.442 176.358 174.900 0.028 0.000 1.128 110 G CA 0.251 45.364 45.100 0.021 0.000 0.784 110 G HN 0.442 nan 8.290 nan 0.000 0.542 111 L N 0.677 121.922 121.223 0.037 0.000 2.693 111 L HA 0.203 4.543 4.340 0.001 0.000 0.235 111 L C 1.677 178.579 176.870 0.054 0.000 1.127 111 L CA 0.786 55.652 54.840 0.044 0.000 0.914 111 L CB 0.589 42.679 42.059 0.052 0.000 1.193 111 L HN 0.250 nan 8.230 nan 0.000 0.502 112 T N -5.088 109.500 114.554 0.057 0.000 3.231 112 T HA 0.204 4.554 4.350 0.001 0.000 0.292 112 T C 0.309 175.049 174.700 0.066 0.000 1.001 112 T CA -0.440 61.703 62.100 0.071 0.000 0.920 112 T CB -0.048 68.875 68.868 0.092 0.000 1.140 112 T HN 0.085 nan 8.240 nan 0.000 0.525 113 E N 2.788 123.016 120.200 0.046 0.000 2.220 113 E HA 0.333 4.684 4.350 0.001 0.000 0.272 113 E C -0.009 176.615 176.600 0.039 0.000 1.099 113 E CA -0.193 56.228 56.400 0.034 0.000 0.907 113 E CB 0.342 30.049 29.700 0.013 0.000 1.022 113 E HN 0.701 nan 8.360 nan 0.000 0.428 114 I N 0.507 121.110 120.570 0.055 0.000 2.436 114 I HA 0.380 4.550 4.170 0.001 0.000 0.289 114 I C -0.330 175.817 176.117 0.051 0.000 1.010 114 I CA -1.008 60.328 61.300 0.059 0.000 1.098 114 I CB 1.386 39.434 38.000 0.080 0.000 1.266 114 I HN 0.183 nan 8.210 nan 0.000 0.434 115 N N 5.946 124.667 118.700 0.034 0.000 2.424 115 N HA 0.327 5.067 4.740 0.001 0.000 0.257 115 N C -2.570 172.969 175.510 0.048 0.000 1.250 115 N CA -1.135 51.930 53.050 0.026 0.000 0.946 115 N CB 0.319 38.815 38.487 0.015 0.000 1.175 115 N HN 0.448 nan 8.380 nan 0.000 0.477 116 P HA 0.015 nan 4.420 nan 0.000 0.262 116 P C 0.547 177.873 177.300 0.044 0.000 1.182 116 P CA 0.926 64.061 63.100 0.058 0.000 0.761 116 P CB 0.391 32.120 31.700 0.049 0.000 0.795 117 G N 1.533 110.360 108.800 0.046 0.000 2.175 117 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 117 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 117 G C -0.067 174.856 174.900 0.037 0.000 0.982 117 G CA -0.276 44.846 45.100 0.037 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.058 120.169 120.200 0.044 0.000 2.281 118 E HA 0.669 5.019 4.350 0.001 0.000 0.262 118 E C 0.074 176.706 176.600 0.053 0.000 0.933 118 E CA -0.770 55.656 56.400 0.044 0.000 0.809 118 E CB 1.548 31.273 29.700 0.042 0.000 1.242 118 E HN 0.497 nan 8.360 nan 0.000 0.418 119 K N -0.492 119.938 120.400 0.050 0.000 2.495 119 K HA 0.719 5.040 4.320 0.001 0.000 0.268 119 K C -1.072 175.562 176.600 0.057 0.000 1.008 119 K CA -0.772 55.550 56.287 0.058 0.000 0.882 119 K CB 2.412 34.943 32.500 0.052 0.000 1.443 119 K HN 0.409 nan 8.250 nan 0.000 0.447 120 T N 0.289 114.882 114.554 0.066 0.000 2.853 120 T HA 0.551 4.901 4.350 0.001 0.000 0.311 120 T C -1.735 173.008 174.700 0.070 0.000 1.307 120 T CA -0.832 61.307 62.100 0.065 0.000 1.019 120 T CB 0.999 69.910 68.868 0.072 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.670 124.278 120.570 0.063 0.000 2.447 121 I HA 0.533 4.704 4.170 0.001 0.000 0.287 121 I C -1.193 174.968 176.117 0.073 0.000 1.023 121 I CA -0.969 60.370 61.300 0.065 0.000 1.083 121 I CB 1.864 39.889 38.000 0.042 0.000 1.245 121 I HN 0.411 nan 8.210 nan 0.000 0.434 122 L N 7.239 128.523 121.223 0.101 0.000 2.341 122 L HA 0.601 4.941 4.340 0.001 0.000 0.278 122 L C -0.608 176.325 176.870 0.105 0.000 1.005 122 L CA -0.211 54.703 54.840 0.122 0.000 0.818 122 L CB 1.583 43.756 42.059 0.190 0.000 1.259 122 L HN 0.597 nan 8.230 nan 0.000 0.418 123 R N 4.773 125.328 120.500 0.091 0.000 2.480 123 R HA 0.619 4.960 4.340 0.001 0.000 0.306 123 R C -1.761 174.623 176.300 0.140 0.000 0.958 123 R CA -0.560 55.572 56.100 0.052 0.000 0.861 123 R CB 1.139 31.449 30.300 0.015 0.000 1.171 123 R HN 0.674 nan 8.270 nan 0.000 0.445 124 F N 0.913 120.837 119.950 -0.043 0.000 2.603 124 F HA 0.527 5.054 4.527 0.000 0.000 0.317 124 F C -1.107 174.649 175.800 -0.074 0.000 1.066 124 F CA -1.257 56.708 58.000 -0.058 0.000 0.941 124 F CB 1.294 40.195 39.000 -0.165 0.000 1.291 124 F HN 0.272 nan 8.300 nan 0.000 0.472 125 K N 2.184 122.593 120.400 0.015 0.000 2.258 125 K HA 0.647 4.968 4.320 0.001 0.000 0.284 125 K C -0.428 176.071 176.600 -0.168 0.000 1.051 125 K CA -0.556 55.519 56.287 -0.354 0.000 0.923 125 K CB 1.153 33.464 32.500 -0.315 0.000 1.046 125 K HN 0.924 nan 8.250 nan 0.000 0.474 126 A N 3.985 126.608 122.820 -0.328 0.000 2.990 126 A HA 0.069 4.389 4.320 0.001 0.000 0.282 126 A C 1.040 178.559 177.584 -0.108 0.000 1.688 126 A CA -0.320 51.630 52.037 -0.145 0.000 1.391 126 A CB -0.653 18.231 19.000 -0.193 0.000 1.112 126 A HN 0.924 nan 8.150 nan 0.000 0.588 127 T N -1.337 113.173 114.554 -0.073 0.000 3.055 127 T HA 0.083 4.434 4.350 0.001 0.000 0.265 127 T C 0.638 175.342 174.700 0.007 0.000 1.111 127 T CA 0.856 62.927 62.100 -0.048 0.000 1.118 127 T CB -0.169 68.679 68.868 -0.034 0.000 0.909 127 T HN 0.511 nan 8.240 nan 0.000 0.501 128 K N 2.609 123.027 120.400 0.029 0.000 2.376 128 K HA 0.448 4.768 4.320 0.001 0.000 0.257 128 K C -3.048 173.696 176.600 0.241 0.000 0.939 128 K CA -2.473 53.896 56.287 0.137 0.000 0.809 128 K CB 2.172 34.796 32.500 0.206 0.000 1.121 128 K HN 0.081 nan 8.250 nan 0.000 0.425 129 P HA 0.281 nan 4.420 nan 0.000 0.280 129 P C -0.249 177.098 177.300 0.078 0.000 1.244 129 P CA -0.018 63.235 63.100 0.255 0.000 0.784 129 P CB 1.507 33.372 31.700 0.274 0.000 0.913 130 G N 1.119 109.850 108.800 -0.114 0.000 2.337 130 G HA2 0.335 4.295 3.960 0.001 0.000 0.298 130 G HA3 0.335 4.295 3.960 0.001 0.000 0.298 130 G C -1.113 173.405 174.900 -0.638 0.000 1.335 130 G CA -0.416 44.033 45.100 -1.085 0.000 0.875 130 G HN 0.481 nan 8.290 nan 0.000 0.579 131 V N -2.019 117.415 119.914 -0.800 0.000 2.567 131 V HA 0.920 5.040 4.120 0.001 0.000 0.289 131 V C -0.542 175.281 176.094 -0.453 0.000 1.049 131 V CA -0.875 61.219 62.300 -0.343 0.000 0.969 131 V CB 0.919 32.618 31.823 -0.206 0.000 0.995 131 V HN 0.752 nan 8.190 nan 0.000 0.471 132 F N 1.507 121.422 119.950 -0.058 0.000 2.591 132 F HA 0.610 5.137 4.527 0.001 0.000 0.309 132 F C 0.070 175.862 175.800 -0.013 0.000 1.098 132 F CA -0.956 57.054 58.000 0.016 0.000 0.937 132 F CB 2.223 41.269 39.000 0.076 0.000 1.250 132 F HN 0.428 nan 8.300 nan 0.000 0.447 133 V N 3.002 122.995 119.914 0.132 0.000 2.843 133 V HA 0.064 4.185 4.120 0.001 0.000 0.305 133 V C -0.693 175.274 176.094 -0.212 0.000 1.065 133 V CA 0.004 62.225 62.300 -0.131 0.000 1.116 133 V CB 0.533 32.224 31.823 -0.220 0.000 0.968 133 V HN 0.636 nan 8.190 nan 0.000 0.487 134 Y N 2.878 123.016 120.300 -0.271 0.000 2.536 134 Y HA 0.876 5.426 4.550 0.001 0.000 0.347 134 Y C -0.558 175.162 175.900 -0.299 0.000 1.000 134 Y CA -1.488 56.329 58.100 -0.472 0.000 1.051 134 Y CB 1.506 39.500 38.460 -0.777 0.000 1.259 134 Y HN 0.859 nan 8.280 nan 0.000 0.468 135 H N -0.143 118.874 119.070 -0.088 0.000 3.037 135 H HA 0.471 5.027 4.556 0.001 0.000 0.336 135 H C -1.526 173.935 175.328 0.221 0.000 1.323 135 H CA -1.483 54.627 56.048 0.103 0.000 1.159 135 H CB 0.663 30.436 29.762 0.018 0.000 1.882 135 H HN 1.143 nan 8.280 nan 0.000 0.535 136 C N 1.987 121.598 119.300 0.518 0.000 2.652 136 C HA 0.754 5.215 4.460 0.001 0.000 0.412 136 C C 0.710 175.895 174.990 0.325 0.000 1.294 136 C CA 0.729 59.957 59.018 0.350 0.000 2.127 136 C CB -1.025 26.885 27.740 0.284 0.000 2.691 136 C HN 1.017 nan 8.230 nan 0.000 0.615 137 A N 6.323 129.231 122.820 0.148 0.000 3.277 137 A HA 0.519 4.840 4.320 0.001 0.000 0.281 137 A C -2.958 174.630 177.584 0.007 0.000 1.179 137 A CA -0.675 51.442 52.037 0.134 0.000 0.879 137 A CB 0.284 19.399 19.000 0.192 0.000 1.374 137 A HN 0.702 nan 8.150 nan 0.000 0.590 138 P HA 0.371 nan 4.420 nan 0.000 0.276 138 P C -2.675 174.594 177.300 -0.052 0.000 1.243 138 P CA -1.109 61.903 63.100 -0.148 0.000 0.768 138 P CB 0.258 31.744 31.700 -0.357 0.000 0.856 139 P HA -0.039 nan 4.420 nan 0.000 0.261 139 P C 1.185 178.493 177.300 0.013 0.000 1.173 139 P CA 1.578 64.683 63.100 0.009 0.000 0.760 139 P CB -0.009 31.694 31.700 0.004 0.000 0.783 140 G N 3.008 111.831 108.800 0.037 0.000 2.234 140 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 140 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 140 G C 0.505 175.459 174.900 0.091 0.000 0.987 140 G CA 0.120 45.248 45.100 0.048 0.000 0.625 140 G HN 0.502 nan 8.290 nan 0.000 0.532 141 M N 0.685 120.357 119.600 0.119 0.000 2.848 141 M HA 0.305 4.786 4.480 0.001 0.000 0.420 141 M C 1.797 178.281 176.300 0.306 0.000 1.304 141 M CA -0.013 55.447 55.300 0.267 0.000 0.844 141 M CB 0.505 33.291 32.600 0.309 0.000 1.451 141 M HN 0.047 nan 8.290 nan 0.000 0.511 142 V N 2.363 122.393 119.914 0.194 0.000 2.223 142 V HA -0.141 3.980 4.120 0.001 0.000 0.244 142 V C -0.302 175.924 176.094 0.219 0.000 1.045 142 V CA 2.189 64.597 62.300 0.180 0.000 1.000 142 V CB -1.768 30.141 31.823 0.143 0.000 0.635 142 V HN 0.263 nan 8.190 nan 0.000 0.445 143 P HA -0.197 nan 4.420 nan 0.000 0.218 143 P C 1.426 178.873 177.300 0.244 0.000 1.149 143 P CA 1.600 64.787 63.100 0.145 0.000 0.817 143 P CB -0.182 31.562 31.700 0.073 0.000 0.785 144 W N 1.272 122.663 121.300 0.151 0.000 2.338 144 W HA -0.170 4.490 4.660 0.001 0.000 0.304 144 W C 2.471 179.100 176.519 0.184 0.000 1.212 144 W CA 1.626 59.077 57.345 0.176 0.000 1.264 144 W CB -1.264 28.376 29.460 0.299 0.000 1.142 144 W HN 0.099 nan 8.180 nan 0.000 0.512 145 H N -1.348 117.740 119.070 0.030 0.000 2.357 145 H HA -0.133 4.424 4.556 0.001 0.000 0.301 145 H C 2.179 177.480 175.328 -0.044 0.000 1.082 145 H CA 1.992 57.971 56.048 -0.114 0.000 1.342 145 H CB -0.464 29.310 29.762 0.019 0.000 1.389 145 H HN 0.011 nan 8.280 nan 0.000 0.511 146 V N 1.292 121.295 119.914 0.149 0.000 2.295 146 V HA -0.191 3.929 4.120 0.001 0.000 0.246 146 V C 2.696 178.815 176.094 0.042 0.000 1.049 146 V CA 1.698 64.039 62.300 0.067 0.000 1.024 146 V CB -0.507 31.293 31.823 -0.039 0.000 0.648 146 V HN 0.386 nan 8.190 nan 0.000 0.447 147 V N -2.806 117.157 119.914 0.081 0.000 3.573 147 V HA 0.113 4.234 4.120 0.001 0.000 0.270 147 V C 1.618 177.848 176.094 0.227 0.000 1.221 147 V CA 1.338 63.731 62.300 0.156 0.000 1.163 147 V CB -0.145 31.847 31.823 0.282 0.000 0.847 147 V HN 0.410 nan 8.190 nan 0.000 0.468 148 S N 0.915 116.648 115.700 0.056 0.000 2.605 148 S HA 0.461 4.931 4.470 0.001 0.000 0.217 148 S C 1.594 176.259 174.600 0.108 0.000 0.958 148 S CA 0.683 58.892 58.200 0.016 0.000 0.919 148 S CB 0.150 63.121 63.200 -0.381 0.000 0.780 148 S HN 1.338 nan 8.310 nan 0.000 0.507 149 G N 1.554 110.426 108.800 0.120 0.000 2.157 149 G HA2 -0.259 3.701 3.960 0.001 0.000 0.239 149 G HA3 -0.259 3.701 3.960 0.001 0.000 0.239 149 G C 0.219 175.148 174.900 0.048 0.000 0.982 149 G CA 0.066 45.218 45.100 0.086 0.000 0.650 149 G HN 0.493 nan 8.290 nan 0.000 0.527 150 M N 1.638 121.255 119.600 0.028 0.000 3.586 150 M HA 0.403 4.884 4.480 0.001 0.000 0.225 150 M C 0.328 176.823 176.300 0.325 0.000 1.428 150 M CA 0.209 55.539 55.300 0.050 0.000 1.613 150 M CB -0.672 31.872 32.600 -0.094 0.000 1.063 150 M HN 0.580 nan 8.290 nan 0.000 0.593 151 N N -0.249 118.624 118.700 0.287 0.000 2.710 151 N HA 0.878 5.618 4.740 0.001 0.000 0.257 151 N C -0.784 174.615 175.510 -0.184 0.000 1.327 151 N CA -0.864 52.242 53.050 0.095 0.000 0.861 151 N CB 1.387 39.886 38.487 0.020 0.000 1.532 151 N HN 0.164 nan 8.380 nan 0.000 0.499 152 G N -0.868 107.446 108.800 -0.810 0.000 2.772 152 G HA2 0.884 4.845 3.960 0.001 0.000 0.284 152 G HA3 0.884 4.845 3.960 0.001 0.000 0.284 152 G C -1.781 172.574 174.900 -0.908 0.000 1.217 152 G CA -0.279 44.317 45.100 -0.839 0.000 0.831 152 G HN 1.059 nan 8.290 nan 0.000 0.523 153 A N -0.987 121.381 122.820 -0.752 0.000 2.609 153 A HA 0.824 5.144 4.320 0.001 0.000 0.291 153 A C -1.029 176.514 177.584 -0.067 0.000 1.096 153 A CA -0.175 51.639 52.037 -0.371 0.000 0.684 153 A CB 1.247 20.016 19.000 -0.386 0.000 1.282 153 A HN 1.894 nan 8.150 nan 0.000 0.412 154 I N -1.734 118.887 120.570 0.086 0.000 3.002 154 I HA 0.859 5.030 4.170 0.001 0.000 0.310 154 I C -0.752 175.391 176.117 0.042 0.000 1.087 154 I CA -1.170 60.173 61.300 0.073 0.000 1.017 154 I CB 2.215 40.320 38.000 0.175 0.000 1.226 154 I HN 0.790 nan 8.210 nan 0.000 0.443 155 M N 4.829 124.424 119.600 -0.008 0.000 2.253 155 M HA 0.546 5.027 4.480 0.001 0.000 0.314 155 M C -1.887 174.446 176.300 0.055 0.000 1.019 155 M CA -0.680 54.636 55.300 0.026 0.000 0.932 155 M CB 1.797 34.366 32.600 -0.051 0.000 1.606 155 M HN 0.536 nan 8.290 nan 0.000 0.430 156 V N 6.790 126.800 119.914 0.159 0.000 2.294 156 V HA 0.344 4.464 4.120 0.001 0.000 0.272 156 V C -0.067 176.137 176.094 0.183 0.000 1.027 156 V CA -0.577 61.798 62.300 0.125 0.000 0.823 156 V CB 0.760 32.687 31.823 0.174 0.000 1.030 156 V HN 0.827 nan 8.190 nan 0.000 0.457 157 L N 7.183 128.397 121.223 -0.016 0.000 2.417 157 L HA 0.378 4.718 4.340 0.001 0.000 0.268 157 L C -2.094 174.815 176.870 0.065 0.000 1.158 157 L CA -1.612 53.199 54.840 -0.049 0.000 0.819 157 L CB 1.105 42.978 42.059 -0.309 0.000 1.112 157 L HN 0.374 nan 8.230 nan 0.000 0.458 158 P HA 0.090 nan 4.420 nan 0.000 0.269 158 P C -0.023 177.390 177.300 0.189 0.000 1.209 158 P CA -0.197 62.974 63.100 0.118 0.000 0.776 158 P CB 0.498 32.243 31.700 0.075 0.000 0.876 159 R N 1.469 122.068 120.500 0.164 0.000 2.152 159 R HA -0.117 4.223 4.340 0.001 0.000 0.232 159 R C 0.868 177.217 176.300 0.082 0.000 1.117 159 R CA 1.115 57.291 56.100 0.127 0.000 0.981 159 R CB -0.177 30.151 30.300 0.045 0.000 0.870 159 R HN 0.532 nan 8.270 nan 0.000 0.451 160 E N 0.334 120.594 120.200 0.102 0.000 2.403 160 E HA 0.134 4.484 4.350 0.001 0.000 0.188 160 E C 0.808 177.466 176.600 0.097 0.000 1.056 160 E CA 0.302 56.772 56.400 0.117 0.000 0.892 160 E CB 0.299 30.105 29.700 0.177 0.000 1.049 160 E HN 0.419 nan 8.360 nan 0.000 0.465 161 G N 0.968 109.800 108.800 0.053 0.000 2.698 161 G HA2 -0.297 3.663 3.960 0.001 0.000 0.233 161 G HA3 -0.297 3.663 3.960 0.001 0.000 0.233 161 G C -0.216 174.562 174.900 -0.204 0.000 1.352 161 G CA -0.448 44.604 45.100 -0.080 0.000 0.879 161 G HN 0.209 nan 8.290 nan 0.000 0.567 162 L N 0.517 121.528 121.223 -0.354 0.000 2.395 162 L HA 0.641 4.982 4.340 0.001 0.000 0.269 162 L C 0.613 177.175 176.870 -0.512 0.000 1.133 162 L CA -0.448 54.137 54.840 -0.424 0.000 0.812 162 L CB 1.079 42.882 42.059 -0.427 0.000 1.125 162 L HN 0.694 nan 8.230 nan 0.000 0.452 163 H N -1.095 117.914 119.070 -0.101 0.000 2.928 163 H HA 0.279 4.836 4.556 0.001 0.000 0.371 163 H C -0.847 174.470 175.328 -0.019 0.000 1.186 163 H CA -0.936 55.065 56.048 -0.078 0.000 1.134 163 H CB 1.406 31.142 29.762 -0.044 0.000 1.824 163 H HN 0.619 nan 8.280 nan 0.000 0.554 164 D N -0.003 120.369 120.400 -0.048 0.000 2.414 164 D HA 0.082 4.722 4.640 0.001 0.000 0.259 164 D C 1.538 177.867 176.300 0.049 0.000 1.269 164 D CA -0.235 53.694 54.000 -0.117 0.000 1.028 164 D CB 0.102 40.760 40.800 -0.237 0.000 1.093 164 D HN 0.681 nan 8.370 nan 0.000 0.545 165 G N -1.179 107.647 108.800 0.042 0.000 2.625 165 G HA2 -0.186 3.775 3.960 0.001 0.000 0.214 165 G HA3 -0.186 3.775 3.960 0.001 0.000 0.214 165 G C 0.842 175.766 174.900 0.040 0.000 1.132 165 G CA 0.362 45.494 45.100 0.054 0.000 0.782 165 G HN 0.422 nan 8.290 nan 0.000 0.538 166 K N -0.738 119.682 120.400 0.032 0.000 2.478 166 K HA 0.402 4.723 4.320 0.001 0.000 0.205 166 K C 1.279 177.886 176.600 0.011 0.000 1.033 166 K CA 0.362 56.660 56.287 0.018 0.000 1.091 166 K CB 0.940 33.450 32.500 0.017 0.000 0.844 166 K HN 0.141 nan 8.250 nan 0.000 0.507 167 G N 1.188 109.999 108.800 0.018 0.000 2.179 167 G HA2 -0.343 3.617 3.960 0.001 0.000 0.260 167 G HA3 -0.343 3.617 3.960 0.001 0.000 0.260 167 G C -0.043 174.920 174.900 0.105 0.000 0.977 167 G CA 0.084 45.177 45.100 -0.013 0.000 0.641 167 G HN 0.262 nan 8.290 nan 0.000 0.533 168 K N 1.157 121.607 120.400 0.084 0.000 2.322 168 K HA 0.602 4.923 4.320 0.001 0.000 0.283 168 K C 0.992 177.609 176.600 0.027 0.000 1.042 168 K CA 0.157 56.477 56.287 0.055 0.000 0.958 168 K CB 0.479 32.968 32.500 -0.018 0.000 0.984 168 K HN 0.559 nan 8.250 nan 0.000 0.473 169 A N 4.893 127.696 122.820 -0.029 0.000 2.498 169 A HA 0.239 4.559 4.320 0.001 0.000 0.239 169 A C -0.376 177.002 177.584 -0.343 0.000 1.068 169 A CA -0.023 51.812 52.037 -0.336 0.000 0.766 169 A CB 0.102 18.944 19.000 -0.264 0.000 1.003 169 A HN 0.756 nan 8.150 nan 0.000 0.497 170 L N 2.645 123.602 121.223 -0.443 0.000 2.377 170 L HA 0.374 4.715 4.340 0.001 0.000 0.270 170 L C -0.487 176.270 176.870 -0.190 0.000 0.991 170 L CA -0.200 54.350 54.840 -0.484 0.000 0.851 170 L CB 2.031 43.592 42.059 -0.830 0.000 1.218 170 L HN 0.714 nan 8.230 nan 0.000 0.420 171 T N 1.757 116.321 114.554 0.016 0.000 2.786 171 T HA 0.441 4.791 4.350 0.001 0.000 0.283 171 T C -0.552 174.281 174.700 0.222 0.000 0.992 171 T CA -0.440 61.669 62.100 0.015 0.000 0.954 171 T CB 0.612 69.423 68.868 -0.096 0.000 0.934 171 T HN 0.291 nan 8.240 nan 0.000 0.440 172 Y N 0.810 121.251 120.300 0.235 0.000 2.307 172 Y HA 0.529 5.079 4.550 0.001 0.000 0.324 172 Y C 0.713 176.611 175.900 -0.004 0.000 1.238 172 Y CA -1.107 57.021 58.100 0.046 0.000 1.280 172 Y CB 0.582 39.013 38.460 -0.049 0.000 1.248 172 Y HN 0.415 nan 8.280 nan 0.000 0.508 173 D N 0.904 121.379 120.400 0.125 0.000 2.216 173 D HA 0.049 4.690 4.640 0.001 0.000 0.208 173 D C -0.146 176.228 176.300 0.123 0.000 0.960 173 D CA 1.054 55.099 54.000 0.074 0.000 0.861 173 D CB 0.334 41.164 40.800 0.050 0.000 0.985 173 D HN 0.559 nan 8.370 nan 0.000 0.493 174 K N 0.217 120.710 120.400 0.155 0.000 2.435 174 K HA 0.605 4.926 4.320 0.001 0.000 0.251 174 K C -0.914 175.665 176.600 -0.036 0.000 0.954 174 K CA -0.669 55.640 56.287 0.037 0.000 0.820 174 K CB 3.316 35.800 32.500 -0.026 0.000 1.292 174 K HN -0.107 nan 8.250 nan 0.000 0.436 175 I N 1.669 122.111 120.570 -0.214 0.000 2.582 175 I HA 0.441 4.612 4.170 0.001 0.000 0.292 175 I C -1.814 174.071 176.117 -0.386 0.000 1.066 175 I CA -0.753 60.360 61.300 -0.311 0.000 1.053 175 I CB 1.262 39.051 38.000 -0.352 0.000 1.241 175 I HN 0.572 nan 8.210 nan 0.000 0.421 176 Y N 6.014 126.292 120.300 -0.036 0.000 2.536 176 Y HA 0.434 4.985 4.550 0.001 0.000 0.347 176 Y C -1.187 174.707 175.900 -0.010 0.000 1.000 176 Y CA -0.575 57.486 58.100 -0.064 0.000 1.051 176 Y CB 1.858 40.231 38.460 -0.144 0.000 1.259 176 Y HN 0.429 nan 8.280 nan 0.000 0.468 177 Y N 2.277 122.581 120.300 0.007 0.000 2.345 177 Y HA 0.668 5.219 4.550 0.001 0.000 0.331 177 Y C -1.544 174.266 175.900 -0.149 0.000 0.959 177 Y CA -1.809 56.253 58.100 -0.064 0.000 1.204 177 Y CB 0.815 39.246 38.460 -0.048 0.000 1.135 177 Y HN 0.353 nan 8.280 nan 0.000 0.477 178 V N 6.463 126.080 119.914 -0.496 0.000 2.333 178 V HA 0.540 4.661 4.120 0.001 0.000 0.274 178 V C 0.548 176.065 176.094 -0.961 0.000 1.028 178 V CA -0.392 61.438 62.300 -0.783 0.000 0.851 178 V CB 1.040 32.368 31.823 -0.825 0.000 1.000 178 V HN 0.991 nan 8.190 nan 0.000 0.456 179 G N 3.625 111.847 108.800 -0.964 0.000 2.319 179 G HA2 0.522 4.482 3.960 0.001 0.000 0.308 179 G HA3 0.522 4.482 3.960 0.001 0.000 0.308 179 G C -0.484 174.255 174.900 -0.268 0.000 1.117 179 G CA -0.316 44.434 45.100 -0.583 0.000 0.903 179 G HN 0.718 nan 8.290 nan 0.000 0.436 180 E N 1.436 121.566 120.200 -0.116 0.000 2.175 180 E HA 0.436 4.786 4.350 0.001 0.000 0.278 180 E C -0.749 175.811 176.600 -0.067 0.000 0.969 180 E CA -0.689 55.764 56.400 0.088 0.000 0.796 180 E CB 1.240 31.140 29.700 0.334 0.000 1.104 180 E HN 0.332 nan 8.360 nan 0.000 0.395 181 Q N 3.527 123.211 119.800 -0.192 0.000 2.321 181 Q HA 0.203 4.543 4.340 0.001 0.000 0.270 181 Q C -1.795 173.900 176.000 -0.509 0.000 1.032 181 Q CA -0.833 54.715 55.803 -0.425 0.000 0.784 181 Q CB 1.336 29.639 28.738 -0.725 0.000 1.264 181 Q HN 0.560 nan 8.270 nan 0.000 0.448 182 D N 3.255 123.426 120.400 -0.382 0.000 2.249 182 D HA 0.304 4.945 4.640 0.001 0.000 0.246 182 D C -0.758 175.292 176.300 -0.416 0.000 1.114 182 D CA -0.104 53.689 54.000 -0.345 0.000 0.854 182 D CB 0.458 41.180 40.800 -0.130 0.000 1.132 182 D HN 0.206 nan 8.370 nan 0.000 0.461 183 F N 0.866 120.640 119.950 -0.294 0.000 2.538 183 F HA 0.382 4.910 4.527 0.001 0.000 0.325 183 F C -0.411 175.112 175.800 -0.462 0.000 1.066 183 F CA -1.147 56.731 58.000 -0.203 0.000 0.946 183 F CB 1.536 40.443 39.000 -0.154 0.000 1.199 183 F HN 0.197 nan 8.300 nan 0.000 0.473 184 Y N 1.299 121.784 120.300 0.307 0.000 2.662 184 Y HA 0.475 5.026 4.550 0.001 0.000 0.358 184 Y C -0.679 175.341 175.900 0.200 0.000 1.041 184 Y CA -0.904 57.326 58.100 0.217 0.000 1.184 184 Y CB 0.997 39.555 38.460 0.163 0.000 1.114 184 Y HN 0.139 nan 8.280 nan 0.000 0.650 185 V N 4.136 124.219 119.914 0.282 0.000 2.406 185 V HA 0.323 4.444 4.120 0.001 0.000 0.272 185 V C -2.134 174.191 176.094 0.384 0.000 1.043 185 V CA -2.351 60.104 62.300 0.258 0.000 0.915 185 V CB 1.084 32.933 31.823 0.044 0.000 0.988 185 V HN 0.365 nan 8.190 nan 0.000 0.466 186 P HA 0.207 nan 4.420 nan 0.000 0.267 186 P C -0.393 177.077 177.300 0.284 0.000 1.200 186 P CA 0.108 63.383 63.100 0.293 0.000 0.772 186 P CB 0.553 32.446 31.700 0.322 0.000 0.855 187 R N 1.364 121.949 120.500 0.143 0.000 2.832 187 R HA 0.402 4.742 4.340 0.001 0.000 0.271 187 R C 0.132 176.435 176.300 0.006 0.000 0.996 187 R CA -0.796 55.309 56.100 0.008 0.000 0.977 187 R CB 0.988 31.215 30.300 -0.122 0.000 1.168 187 R HN 0.490 nan 8.270 nan 0.000 0.482 188 D N 0.054 120.435 120.400 -0.033 0.000 2.478 188 D HA 0.014 4.654 4.640 0.001 0.000 0.274 188 D C 0.537 176.815 176.300 -0.037 0.000 1.234 188 D CA -0.395 53.588 54.000 -0.027 0.000 1.069 188 D CB 0.455 41.233 40.800 -0.035 0.000 1.113 188 D HN 0.270 nan 8.370 nan 0.000 0.571 189 E N -0.667 119.515 120.200 -0.028 0.000 2.209 189 E HA -0.164 4.186 4.350 0.001 0.000 0.196 189 E C 0.836 177.413 176.600 -0.038 0.000 0.993 189 E CA 1.034 57.417 56.400 -0.028 0.000 0.819 189 E CB -0.540 29.148 29.700 -0.021 0.000 0.745 189 E HN 0.551 nan 8.360 nan 0.000 0.477 190 N N -0.858 117.813 118.700 -0.048 0.000 2.270 190 N HA 0.160 4.900 4.740 0.001 0.000 0.198 190 N C 0.755 176.216 175.510 -0.081 0.000 1.117 190 N CA 0.421 53.439 53.050 -0.054 0.000 0.845 190 N CB 1.023 39.482 38.487 -0.045 0.000 0.980 190 N HN 0.151 nan 8.380 nan 0.000 0.486 191 G N 1.347 110.085 108.800 -0.105 0.000 2.143 191 G HA2 -0.340 3.620 3.960 0.001 0.000 0.248 191 G HA3 -0.340 3.620 3.960 0.001 0.000 0.248 191 G C 0.028 174.767 174.900 -0.268 0.000 0.991 191 G CA -0.031 44.966 45.100 -0.171 0.000 0.689 191 G HN 0.365 nan 8.290 nan 0.000 0.522 192 K N 0.160 120.446 120.400 -0.191 0.000 2.234 192 K HA 0.498 4.819 4.320 0.001 0.000 0.282 192 K C 0.132 176.632 176.600 -0.168 0.000 1.039 192 K CA -0.815 55.367 56.287 -0.174 0.000 0.928 192 K CB 0.340 32.796 32.500 -0.073 0.000 1.039 192 K HN 0.181 nan 8.250 nan 0.000 0.470 193 Y N 3.030 123.342 120.300 0.020 0.000 2.620 193 Y HA -0.033 4.517 4.550 0.001 0.000 0.330 193 Y C 0.692 176.589 175.900 -0.005 0.000 1.186 193 Y CA 0.206 58.327 58.100 0.035 0.000 1.467 193 Y CB 0.548 39.043 38.460 0.058 0.000 1.262 193 Y HN 0.335 nan 8.280 nan 0.000 0.550 194 K N 4.078 124.576 120.400 0.164 0.000 2.185 194 K HA 0.281 4.601 4.320 0.001 0.000 0.271 194 K C -0.502 176.019 176.600 -0.130 0.000 1.013 194 K CA -0.621 55.630 56.287 -0.059 0.000 0.943 194 K CB 0.778 33.197 32.500 -0.134 0.000 0.998 194 K HN 0.521 nan 8.250 nan 0.000 0.468 195 K N 2.012 122.225 120.400 -0.311 0.000 2.203 195 K HA 0.399 4.720 4.320 0.001 0.000 0.251 195 K C -1.132 175.195 176.600 -0.456 0.000 0.944 195 K CA -0.735 55.429 56.287 -0.205 0.000 0.829 195 K CB 1.274 33.729 32.500 -0.075 0.000 1.125 195 K HN 0.393 nan 8.250 nan 0.000 0.430 196 Y N -0.158 120.244 120.300 0.169 0.000 2.609 196 Y HA 0.207 4.757 4.550 0.001 0.000 0.342 196 Y C 0.649 176.691 175.900 0.237 0.000 1.058 196 Y CA -0.899 57.296 58.100 0.159 0.000 1.055 196 Y CB 1.687 40.199 38.460 0.088 0.000 1.292 196 Y HN 0.498 nan 8.280 nan 0.000 0.476 197 E N 0.730 121.098 120.200 0.280 0.000 2.501 197 E HA 0.483 4.834 4.350 0.001 0.000 0.201 197 E C -0.635 176.068 176.600 0.172 0.000 1.016 197 E CA -0.047 56.483 56.400 0.216 0.000 0.920 197 E CB 0.894 30.668 29.700 0.124 0.000 1.023 197 E HN 0.569 nan 8.360 nan 0.000 0.474 198 A N 0.592 123.427 122.820 0.026 0.000 2.594 198 A HA 0.511 4.831 4.320 0.001 0.000 0.296 198 A C -2.423 174.880 177.584 -0.468 0.000 1.061 198 A CA -1.097 50.876 52.037 -0.107 0.000 0.689 198 A CB 1.267 20.260 19.000 -0.012 0.000 1.280 198 A HN -0.222 nan 8.150 nan 0.000 0.406 199 P HA -0.075 nan 4.420 nan 0.000 0.215 199 P C 1.721 179.063 177.300 0.070 0.000 1.157 199 P CA 2.222 65.181 63.100 -0.235 0.000 0.868 199 P CB 0.193 31.894 31.700 0.000 0.000 0.788 200 G N -0.098 108.756 108.800 0.089 0.000 2.462 200 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 200 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 200 G C 1.081 175.947 174.900 -0.056 0.000 1.121 200 G CA 0.871 45.995 45.100 0.041 0.000 0.758 200 G HN 0.183 nan 8.290 nan 0.000 0.559 201 D N 0.875 121.224 120.400 -0.086 0.000 2.178 201 D HA -0.006 4.634 4.640 0.001 0.000 0.201 201 D C 2.598 178.726 176.300 -0.288 0.000 0.980 201 D CA 1.150 55.106 54.000 -0.074 0.000 0.842 201 D CB -0.225 40.613 40.800 0.062 0.000 0.948 201 D HN 0.369 nan 8.370 nan 0.000 0.472 202 A N -0.635 121.868 122.820 -0.527 0.000 2.178 202 A HA -0.029 4.291 4.320 0.001 0.000 0.211 202 A C 1.880 179.236 177.584 -0.379 0.000 1.157 202 A CA 0.082 51.574 52.037 -0.908 0.000 0.780 202 A CB -0.615 17.919 19.000 -0.776 0.000 0.828 202 A HN 0.272 nan 8.150 nan 0.000 0.476 203 Y N 0.856 120.909 120.300 -0.412 0.000 2.030 203 Y HA -0.329 4.221 4.550 0.001 0.000 0.274 203 Y C 2.355 177.977 175.900 -0.464 0.000 1.153 203 Y CA 2.588 60.277 58.100 -0.685 0.000 1.115 203 Y CB -0.223 37.674 38.460 -0.939 0.000 0.969 203 Y HN 0.460 nan 8.280 nan 0.000 0.488 204 E N -0.276 119.716 120.200 -0.347 0.000 2.058 204 E HA -0.266 4.085 4.350 0.001 0.000 0.194 204 E C 1.757 178.197 176.600 -0.266 0.000 0.997 204 E CA 1.718 57.927 56.400 -0.319 0.000 0.801 204 E CB -0.178 29.461 29.700 -0.102 0.000 0.746 204 E HN 0.563 nan 8.360 nan 0.000 0.450 205 D N -0.519 119.783 120.400 -0.165 0.000 2.144 205 D HA -0.110 4.531 4.640 0.001 0.000 0.199 205 D C 1.920 178.182 176.300 -0.063 0.000 0.984 205 D CA 1.421 55.389 54.000 -0.054 0.000 0.834 205 D CB -0.438 40.411 40.800 0.082 0.000 0.955 205 D HN 0.184 nan 8.370 nan 0.000 0.465 206 T N 0.400 114.876 114.554 -0.129 0.000 2.777 206 T HA -0.073 4.277 4.350 0.001 0.000 0.266 206 T C 2.256 176.885 174.700 -0.118 0.000 1.040 206 T CA 0.565 62.643 62.100 -0.036 0.000 1.141 206 T CB -0.284 68.624 68.868 0.066 0.000 0.868 206 T HN -0.029 nan 8.240 nan 0.000 0.444 207 V N 1.649 121.353 119.914 -0.350 0.000 2.392 207 V HA -0.193 3.928 4.120 0.001 0.000 0.249 207 V C 2.517 178.493 176.094 -0.196 0.000 1.059 207 V CA 1.641 63.727 62.300 -0.357 0.000 1.051 207 V CB -0.538 30.922 31.823 -0.606 0.000 0.658 207 V HN 0.452 nan 8.190 nan 0.000 0.455 208 K N -0.061 120.250 120.400 -0.148 0.000 2.063 208 K HA -0.174 4.147 4.320 0.001 0.000 0.208 208 K C 2.011 178.601 176.600 -0.016 0.000 1.048 208 K CA 1.802 58.047 56.287 -0.070 0.000 0.928 208 K CB -0.160 32.313 32.500 -0.044 0.000 0.713 208 K HN 0.368 nan 8.250 nan 0.000 0.442 209 V N 1.301 121.233 119.914 0.030 0.000 2.358 209 V HA -0.252 3.868 4.120 0.001 0.000 0.246 209 V C 2.333 178.492 176.094 0.108 0.000 1.047 209 V CA 1.804 64.181 62.300 0.128 0.000 1.035 209 V CB -0.402 31.562 31.823 0.235 0.000 0.658 209 V HN 0.371 nan 8.190 nan 0.000 0.452 210 M N -0.468 119.086 119.600 -0.076 0.000 2.108 210 M HA -0.182 4.299 4.480 0.001 0.000 0.261 210 M C 2.361 178.523 176.300 -0.230 0.000 1.066 210 M CA 1.848 56.891 55.300 -0.428 0.000 1.107 210 M CB -0.470 31.870 32.600 -0.434 0.000 1.356 210 M HN 0.171 nan 8.290 nan 0.000 0.406 211 R N -0.266 120.165 120.500 -0.115 0.000 2.237 211 R HA -0.083 4.258 4.340 0.001 0.000 0.219 211 R C 2.173 178.464 176.300 -0.015 0.000 1.080 211 R CA 1.654 57.715 56.100 -0.065 0.000 0.995 211 R CB -0.673 29.592 30.300 -0.057 0.000 0.875 211 R HN 0.529 nan 8.270 nan 0.000 0.462 212 T N -1.388 113.180 114.554 0.023 0.000 3.072 212 T HA 0.024 4.375 4.350 0.001 0.000 0.266 212 T C 1.127 175.878 174.700 0.085 0.000 1.127 212 T CA 0.311 62.446 62.100 0.059 0.000 1.107 212 T CB -0.212 68.707 68.868 0.086 0.000 0.910 212 T HN 0.298 nan 8.240 nan 0.000 0.513 213 L N 0.236 121.515 121.223 0.094 0.000 4.179 213 L HA -0.145 4.196 4.340 0.001 0.000 0.418 213 L C -0.439 176.567 176.870 0.227 0.000 1.168 213 L CA 0.668 55.593 54.840 0.141 0.000 0.972 213 L CB -2.815 39.291 42.059 0.078 0.000 2.005 213 L HN 0.391 nan 8.230 nan 0.000 0.935 214 T N 0.579 115.299 114.554 0.278 0.000 2.912 214 T HA 0.422 4.773 4.350 0.001 0.000 0.326 214 T C -2.171 172.612 174.700 0.137 0.000 1.080 214 T CA -1.051 61.152 62.100 0.172 0.000 1.000 214 T CB 1.762 70.693 68.868 0.104 0.000 1.008 214 T HN -0.032 nan 8.240 nan 0.000 0.473 215 P HA 0.121 nan 4.420 nan 0.000 0.271 215 P C 1.130 178.306 177.300 -0.207 0.000 1.218 215 P CA -0.213 62.572 63.100 -0.524 0.000 0.780 215 P CB 0.781 32.136 31.700 -0.574 0.000 0.901 216 T N -0.914 113.563 114.554 -0.129 0.000 2.985 216 T HA -0.018 4.333 4.350 0.001 0.000 0.266 216 T C 0.254 174.783 174.700 -0.286 0.000 1.076 216 T CA 0.944 63.023 62.100 -0.035 0.000 1.135 216 T CB -0.554 68.448 68.868 0.223 0.000 0.890 216 T HN 0.520 nan 8.240 nan 0.000 0.480 217 H N -0.821 118.172 119.070 -0.128 0.000 2.894 217 H HA 0.711 5.267 4.556 0.001 0.000 0.367 217 H C -1.486 173.736 175.328 -0.177 0.000 1.144 217 H CA -0.888 55.095 56.048 -0.109 0.000 1.180 217 H CB 2.267 32.016 29.762 -0.022 0.000 1.758 217 H HN 0.025 nan 8.280 nan 0.000 0.541 218 V N 3.168 123.025 119.914 -0.095 0.000 2.482 218 V HA 0.536 4.656 4.120 0.001 0.000 0.295 218 V C -0.610 175.312 176.094 -0.286 0.000 1.026 218 V CA -0.767 61.409 62.300 -0.208 0.000 0.856 218 V CB 1.404 33.097 31.823 -0.216 0.000 1.001 218 V HN 0.693 nan 8.190 nan 0.000 0.424 219 V N 1.243 120.978 119.914 -0.298 0.000 3.078 219 V HA 0.776 4.896 4.120 0.001 0.000 0.311 219 V C -1.249 174.694 176.094 -0.251 0.000 1.138 219 V CA -0.843 61.268 62.300 -0.315 0.000 1.007 219 V CB 2.445 34.208 31.823 -0.100 0.000 1.045 219 V HN 0.421 nan 8.190 nan 0.000 0.432 220 F N 1.720 121.583 119.950 -0.145 0.000 2.421 220 F HA 0.577 5.104 4.527 0.001 0.000 0.337 220 F C 1.301 176.995 175.800 -0.176 0.000 1.105 220 F CA -0.691 57.196 58.000 -0.188 0.000 1.049 220 F CB 0.649 39.542 39.000 -0.178 0.000 1.139 220 F HN 0.935 nan 8.300 nan 0.000 0.479 221 N N 1.547 120.240 118.700 -0.012 0.000 2.721 221 N HA -0.239 4.502 4.740 0.001 0.000 0.249 221 N C 1.034 176.538 175.510 -0.011 0.000 1.072 221 N CA 0.814 53.825 53.050 -0.065 0.000 0.710 221 N CB -0.693 37.741 38.487 -0.089 0.000 0.993 221 N HN 1.172 nan 8.380 nan 0.000 0.547 222 G N -2.103 106.708 108.800 0.018 0.000 2.179 222 G HA2 -0.049 3.912 3.960 0.001 0.000 0.260 222 G HA3 -0.049 3.912 3.960 0.001 0.000 0.260 222 G C 0.004 174.986 174.900 0.137 0.000 0.977 222 G CA 0.850 46.022 45.100 0.120 0.000 0.641 222 G HN 1.415 nan 8.290 nan 0.000 0.533 223 A N -1.280 121.568 122.820 0.047 0.000 2.605 223 A HA 0.755 5.076 4.320 0.001 0.000 0.294 223 A C -0.172 177.394 177.584 -0.031 0.000 1.062 223 A CA 0.092 52.133 52.037 0.006 0.000 0.682 223 A CB 1.149 20.133 19.000 -0.026 0.000 1.278 223 A HN 1.442 nan 8.150 nan 0.000 0.410 224 V N 1.620 121.515 119.914 -0.031 0.000 2.557 224 V HA 0.372 4.493 4.120 0.001 0.000 0.301 224 V C 1.684 177.741 176.094 -0.061 0.000 1.026 224 V CA 2.071 64.339 62.300 -0.054 0.000 1.137 224 V CB 0.267 32.082 31.823 -0.014 0.000 0.917 224 V HN 2.452 nan 8.190 nan 0.000 0.484 225 G N 3.824 112.569 108.800 -0.092 0.000 2.168 225 G HA2 -0.255 3.706 3.960 0.001 0.000 0.263 225 G HA3 -0.255 3.706 3.960 0.001 0.000 0.263 225 G C 0.995 175.841 174.900 -0.091 0.000 0.977 225 G CA 0.604 45.645 45.100 -0.098 0.000 0.659 225 G HN 1.359 nan 8.290 nan 0.000 0.533 226 A N -0.125 122.654 122.820 -0.070 0.000 1.873 226 A HA 0.187 4.507 4.320 0.001 0.000 0.218 226 A C 1.867 179.401 177.584 -0.084 0.000 1.193 226 A CA 1.628 53.630 52.037 -0.058 0.000 0.629 226 A CB -0.271 18.707 19.000 -0.038 0.000 0.826 226 A HN 0.976 nan 8.150 nan 0.000 0.447 227 L N 1.384 122.548 121.223 -0.098 0.000 2.998 227 L HA 0.193 4.533 4.340 0.001 0.000 0.234 227 L C 0.402 177.150 176.870 -0.203 0.000 1.350 227 L CA -0.041 54.700 54.840 -0.165 0.000 1.202 227 L CB -0.969 40.974 42.059 -0.195 0.000 1.583 227 L HN 0.533 nan 8.230 nan 0.000 0.456 228 T N -4.485 109.957 114.554 -0.186 0.000 2.887 228 T HA 0.762 5.113 4.350 0.001 0.000 0.292 228 T C 0.769 175.435 174.700 -0.056 0.000 1.087 228 T CA 0.045 62.024 62.100 -0.202 0.000 1.009 228 T CB 2.551 71.202 68.868 -0.362 0.000 1.203 228 T HN 0.327 nan 8.240 nan 0.000 0.518 229 G N 2.493 111.314 108.800 0.036 0.000 2.646 229 G HA2 -0.426 3.534 3.960 0.001 0.000 0.324 229 G HA3 -0.426 3.534 3.960 0.001 0.000 0.324 229 G C 0.849 175.765 174.900 0.027 0.000 1.195 229 G CA 1.198 46.327 45.100 0.047 0.000 0.976 229 G HN 1.271 nan 8.290 nan 0.000 0.546 230 D N 0.913 121.326 120.400 0.021 0.000 2.265 230 D HA -0.067 4.573 4.640 0.001 0.000 0.208 230 D C 1.702 178.018 176.300 0.027 0.000 0.977 230 D CA 1.746 55.763 54.000 0.029 0.000 0.871 230 D CB -0.189 40.629 40.800 0.030 0.000 0.925 230 D HN 0.621 nan 8.370 nan 0.000 0.485 231 K N -0.035 120.357 120.400 -0.013 0.000 2.438 231 K HA 0.389 4.709 4.320 0.001 0.000 0.205 231 K C 0.203 176.710 176.600 -0.154 0.000 1.033 231 K CA -0.284 55.969 56.287 -0.057 0.000 1.089 231 K CB 1.425 33.886 32.500 -0.066 0.000 0.857 231 K HN 0.086 nan 8.250 nan 0.000 0.522 232 A N 1.548 124.300 122.820 -0.112 0.000 2.540 232 A HA 0.128 4.448 4.320 0.001 0.000 0.239 232 A C 0.292 177.681 177.584 -0.325 0.000 1.061 232 A CA 0.155 52.088 52.037 -0.172 0.000 0.758 232 A CB -0.050 18.940 19.000 -0.017 0.000 0.991 232 A HN 0.253 nan 8.150 nan 0.000 0.502 233 M N 1.930 121.117 119.600 -0.689 0.000 2.241 233 M HA 0.342 4.822 4.480 0.001 0.000 0.335 233 M C 0.764 176.763 176.300 -0.501 0.000 1.122 233 M CA 0.324 54.996 55.300 -1.047 0.000 1.164 233 M CB 1.012 32.250 32.600 -2.269 0.000 1.459 233 M HN 0.856 nan 8.290 nan 0.000 0.461 234 T N -0.323 114.171 114.554 -0.100 0.000 2.908 234 T HA 0.952 5.302 4.350 0.001 0.000 0.290 234 T C -0.793 174.019 174.700 0.185 0.000 1.034 234 T CA -0.860 61.292 62.100 0.088 0.000 1.010 234 T CB 2.055 70.989 68.868 0.110 0.000 1.068 234 T HN 0.881 nan 8.240 nan 0.000 0.481 235 A N 0.571 123.398 122.820 0.012 0.000 2.564 235 A HA 0.972 5.293 4.320 0.001 0.000 0.291 235 A C -1.201 176.314 177.584 -0.116 0.000 1.102 235 A CA -0.705 51.287 52.037 -0.074 0.000 0.660 235 A CB 0.840 19.634 19.000 -0.344 0.000 1.283 235 A HN 1.773 nan 8.150 nan 0.000 0.430 236 A N -0.418 122.365 122.820 -0.062 0.000 2.413 236 A HA 0.709 5.029 4.320 0.001 0.000 0.307 236 A C -0.381 177.219 177.584 0.027 0.000 1.087 236 A CA -0.511 51.519 52.037 -0.012 0.000 0.750 236 A CB 0.979 19.996 19.000 0.028 0.000 1.296 236 A HN 1.687 nan 8.150 nan 0.000 0.423 237 V N 1.437 121.389 119.914 0.063 0.000 2.644 237 V HA 0.336 4.457 4.120 0.001 0.000 0.305 237 V C 1.636 177.770 176.094 0.068 0.000 1.053 237 V CA 2.322 64.680 62.300 0.097 0.000 1.186 237 V CB 0.162 32.036 31.823 0.084 0.000 0.895 237 V HN 2.152 nan 8.190 nan 0.000 0.490 238 G N 3.619 112.454 108.800 0.059 0.000 2.234 238 G HA2 -0.237 3.723 3.960 0.001 0.000 0.235 238 G HA3 -0.237 3.723 3.960 0.001 0.000 0.235 238 G C 0.192 175.113 174.900 0.036 0.000 0.997 238 G CA 0.255 45.373 45.100 0.030 0.000 0.623 238 G HN 0.748 nan 8.290 nan 0.000 0.514 239 E N 1.206 121.448 120.200 0.070 0.000 2.338 239 E HA 0.518 4.869 4.350 0.001 0.000 0.272 239 E C 0.172 176.804 176.600 0.052 0.000 1.029 239 E CA -0.361 56.084 56.400 0.075 0.000 0.872 239 E CB 0.349 30.108 29.700 0.099 0.000 1.015 239 E HN 0.339 nan 8.360 nan 0.000 0.417 240 K N 2.575 122.970 120.400 -0.010 0.000 2.211 240 K HA 0.385 4.706 4.320 0.001 0.000 0.275 240 K C -1.203 175.269 176.600 -0.214 0.000 1.024 240 K CA -0.674 55.499 56.287 -0.189 0.000 0.887 240 K CB 1.745 34.167 32.500 -0.129 0.000 1.084 240 K HN 0.190 nan 8.250 nan 0.000 0.463 241 V N 4.176 123.894 119.914 -0.326 0.000 2.588 241 V HA 0.303 4.424 4.120 0.001 0.000 0.304 241 V C -0.977 174.953 176.094 -0.273 0.000 1.042 241 V CA -1.025 61.203 62.300 -0.120 0.000 0.877 241 V CB 1.727 33.675 31.823 0.207 0.000 0.996 241 V HN 0.567 nan 8.190 nan 0.000 0.425 242 L N 6.199 127.275 121.223 -0.244 0.000 2.282 242 L HA 0.635 4.975 4.340 0.001 0.000 0.288 242 L C -0.558 176.289 176.870 -0.039 0.000 1.033 242 L CA 0.227 54.954 54.840 -0.189 0.000 0.807 242 L CB 1.026 42.794 42.059 -0.484 0.000 1.209 242 L HN 0.554 nan 8.230 nan 0.000 0.423 243 I N 6.120 126.742 120.570 0.086 0.000 2.359 243 I HA 0.312 4.482 4.170 0.001 0.000 0.284 243 I C -0.568 175.672 176.117 0.206 0.000 1.018 243 I CA -0.758 60.629 61.300 0.144 0.000 1.173 243 I CB 1.474 39.542 38.000 0.113 0.000 1.326 243 I HN 0.232 nan 8.210 nan 0.000 0.462 244 V N 5.766 125.792 119.914 0.186 0.000 2.546 244 V HA 0.263 4.384 4.120 0.001 0.000 0.284 244 V C -0.415 175.884 176.094 0.341 0.000 1.050 244 V CA -0.360 62.087 62.300 0.245 0.000 0.981 244 V CB 1.196 33.116 31.823 0.161 0.000 0.990 244 V HN 0.656 nan 8.190 nan 0.000 0.474 245 H N 2.541 121.763 119.070 0.253 0.000 2.759 245 H HA 0.652 5.208 4.556 0.001 0.000 0.354 245 H C -0.345 175.092 175.328 0.182 0.000 1.074 245 H CA -0.213 55.955 56.048 0.198 0.000 1.226 245 H CB 1.631 31.539 29.762 0.244 0.000 1.648 245 H HN 0.802 nan 8.280 nan 0.000 0.529 246 S N 4.454 120.342 115.700 0.314 0.000 2.599 246 S HA 0.491 4.962 4.470 0.001 0.000 0.294 246 S C -1.142 173.569 174.600 0.184 0.000 1.094 246 S CA -0.960 57.385 58.200 0.242 0.000 0.931 246 S CB 2.506 65.829 63.200 0.205 0.000 1.093 246 S HN 0.607 nan 8.310 nan 0.000 0.488 247 Q N 0.289 120.151 119.800 0.104 0.000 2.334 247 Q HA 0.511 4.851 4.340 0.001 0.000 0.249 247 Q C -0.065 175.940 176.000 0.009 0.000 0.909 247 Q CA -0.348 55.483 55.803 0.046 0.000 0.823 247 Q CB 1.720 30.483 28.738 0.042 0.000 1.353 247 Q HN 0.973 nan 8.270 nan 0.000 0.433 248 A N 3.185 125.989 122.820 -0.026 0.000 2.169 248 A HA 0.001 4.322 4.320 0.001 0.000 0.212 248 A C 1.150 178.692 177.584 -0.070 0.000 1.153 248 A CA 1.386 53.388 52.037 -0.058 0.000 0.756 248 A CB 0.168 19.099 19.000 -0.115 0.000 0.813 248 A HN 0.627 nan 8.150 nan 0.000 0.471 249 N N -1.697 116.980 118.700 -0.038 0.000 2.211 249 N HA 0.149 4.889 4.740 0.001 0.000 0.216 249 N C 0.102 175.623 175.510 0.019 0.000 1.240 249 N CA 0.013 53.053 53.050 -0.016 0.000 0.895 249 N CB 0.549 39.036 38.487 0.001 0.000 1.102 249 N HN 0.332 nan 8.380 nan 0.000 0.498 250 R N 0.153 120.660 120.500 0.012 0.000 2.643 250 R HA 0.243 4.583 4.340 0.001 0.000 0.269 250 R C -1.548 174.738 176.300 -0.023 0.000 1.037 250 R CA -0.629 55.485 56.100 0.022 0.000 0.894 250 R CB 0.893 31.223 30.300 0.050 0.000 1.238 250 R HN 0.001 nan 8.270 nan 0.000 0.459 251 D N 1.226 121.610 120.400 -0.027 0.000 2.419 251 D HA 0.111 4.752 4.640 0.001 0.000 0.236 251 D C -0.160 176.044 176.300 -0.159 0.000 1.165 251 D CA 0.817 54.727 54.000 -0.150 0.000 0.882 251 D CB 1.405 42.215 40.800 0.016 0.000 1.201 251 D HN 0.431 nan 8.370 nan 0.000 0.443 252 T N -0.438 113.914 114.554 -0.337 0.000 2.841 252 T HA 0.585 4.936 4.350 0.001 0.000 0.296 252 T C -1.448 173.062 174.700 -0.316 0.000 1.166 252 T CA -0.993 60.967 62.100 -0.233 0.000 1.007 252 T CB 1.043 69.818 68.868 -0.155 0.000 1.253 252 T HN 0.516 nan 8.240 nan 0.000 0.511 253 R N 1.912 122.288 120.500 -0.207 0.000 2.639 253 R HA 0.405 4.745 4.340 0.001 0.000 0.273 253 R C -3.211 172.851 176.300 -0.396 0.000 1.732 253 R CA -1.761 54.240 56.100 -0.165 0.000 1.586 253 R CB 0.748 31.096 30.300 0.079 0.000 1.263 253 R HN 0.310 nan 8.270 nan 0.000 0.615 254 P HA 0.069 nan 4.420 nan 0.000 0.272 254 P C -1.107 175.418 177.300 -1.293 0.000 1.223 254 P CA 0.035 62.489 63.100 -1.077 0.000 0.784 254 P CB 0.482 31.459 31.700 -1.205 0.000 0.923 255 H N 0.973 119.422 119.070 -1.035 0.000 3.099 255 H HA 0.467 5.024 4.556 0.001 0.000 0.342 255 H C -1.723 173.426 175.328 -0.298 0.000 1.054 255 H CA -0.855 54.806 56.048 -0.644 0.000 1.328 255 H CB 0.713 30.354 29.762 -0.202 0.000 1.876 255 H HN 0.176 nan 8.280 nan 0.000 0.495 256 L N 6.839 127.889 121.223 -0.288 0.000 2.268 256 L HA 0.399 4.739 4.340 0.001 0.000 0.289 256 L C -0.880 176.027 176.870 0.062 0.000 1.064 256 L CA -0.111 54.777 54.840 0.080 0.000 0.824 256 L CB -0.123 41.943 42.059 0.013 0.000 1.202 256 L HN 0.619 nan 8.230 nan 0.000 0.433 257 I N 6.499 127.300 120.570 0.385 0.000 2.505 257 I HA 0.266 4.437 4.170 0.001 0.000 0.287 257 I C 1.384 177.649 176.117 0.246 0.000 1.104 257 I CA 0.863 62.393 61.300 0.384 0.000 1.387 257 I CB 0.109 38.309 38.000 0.335 0.000 1.404 257 I HN 0.908 nan 8.210 nan 0.000 0.528 258 G N 4.078 112.955 108.800 0.129 0.000 2.195 258 G HA2 -0.149 3.812 3.960 0.001 0.000 0.224 258 G HA3 -0.149 3.812 3.960 0.001 0.000 0.224 258 G C 0.270 175.245 174.900 0.125 0.000 0.990 258 G CA -0.253 44.865 45.100 0.030 0.000 0.639 258 G HN 0.964 nan 8.290 nan 0.000 0.514 259 G N -1.354 107.428 108.800 -0.030 0.000 3.243 259 G HA2 0.767 4.727 3.960 0.001 0.000 0.248 259 G HA3 0.767 4.727 3.960 0.001 0.000 0.248 259 G C -0.977 173.343 174.900 -0.967 0.000 1.267 259 G CA -0.225 44.637 45.100 -0.397 0.000 0.906 259 G HN 0.605 nan 8.290 nan 0.000 0.592 260 H N -2.483 116.043 119.070 -0.906 0.000 2.966 260 H HA 0.554 5.111 4.556 0.001 0.000 0.330 260 H C -0.023 175.010 175.328 -0.492 0.000 1.292 260 H CA -0.176 55.608 56.048 -0.441 0.000 1.127 260 H CB 1.843 31.507 29.762 -0.162 0.000 1.863 260 H HN 0.782 nan 8.280 nan 0.000 0.543 261 G N 0.310 109.035 108.800 -0.124 0.000 2.475 261 G HA2 0.119 4.079 3.960 0.001 0.000 0.322 261 G HA3 0.119 4.079 3.960 0.001 0.000 0.322 261 G C -0.193 174.575 174.900 -0.220 0.000 1.044 261 G CA -0.366 44.474 45.100 -0.432 0.000 1.047 261 G HN 0.585 nan 8.290 nan 0.000 0.436 262 D N 1.195 121.578 120.400 -0.029 0.000 2.117 262 D HA -0.055 4.585 4.640 0.001 0.000 0.197 262 D C -0.081 175.844 176.300 -0.626 0.000 0.987 262 D CA 1.528 55.403 54.000 -0.210 0.000 0.829 262 D CB 0.109 40.883 40.800 -0.043 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.828 119.364 120.300 -0.180 0.000 2.361 263 Y HA 0.475 5.026 4.550 0.001 0.000 0.337 263 Y C -0.431 175.135 175.900 -0.557 0.000 0.965 263 Y CA -0.938 56.897 58.100 -0.442 0.000 1.091 263 Y CB 2.299 40.389 38.460 -0.616 0.000 1.182 263 Y HN -0.421 nan 8.280 nan 0.000 0.450 264 V N 2.724 122.336 119.914 -0.504 0.000 2.482 264 V HA 0.196 4.317 4.120 0.001 0.000 0.295 264 V C -0.953 174.924 176.094 -0.362 0.000 1.026 264 V CA -1.161 60.855 62.300 -0.473 0.000 0.856 264 V CB 1.374 32.820 31.823 -0.629 0.000 1.001 264 V HN 0.788 nan 8.190 nan 0.000 0.424 265 W N 4.113 125.417 121.300 0.007 0.000 2.081 265 W HA 0.310 4.971 4.660 0.001 0.000 0.433 265 W C 1.150 177.669 176.519 0.000 0.000 0.876 265 W CA -0.186 57.184 57.345 0.042 0.000 1.631 265 W CB 0.401 29.933 29.460 0.120 0.000 1.757 265 W HN 0.828 nan 8.180 nan 0.000 0.298 266 A N 1.765 124.665 122.820 0.132 0.000 1.972 266 A HA -0.210 4.111 4.320 0.001 0.000 0.219 266 A C 2.123 179.791 177.584 0.140 0.000 1.169 266 A CA 2.311 54.444 52.037 0.160 0.000 0.635 266 A CB -0.616 18.489 19.000 0.175 0.000 0.810 266 A HN 0.468 nan 8.150 nan 0.000 0.446 267 T N -4.567 110.052 114.554 0.109 0.000 3.113 267 T HA 0.363 4.714 4.350 0.001 0.000 0.256 267 T C 1.476 176.148 174.700 -0.046 0.000 1.131 267 T CA 1.149 63.276 62.100 0.045 0.000 1.074 267 T CB -0.065 68.827 68.868 0.039 0.000 0.944 267 T HN 1.710 nan 8.240 nan 0.000 0.516 268 G N 1.311 110.095 108.800 -0.027 0.000 2.179 268 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 268 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 268 G C -0.078 174.487 174.900 -0.559 0.000 0.977 268 G CA 0.082 45.043 45.100 -0.231 0.000 0.641 268 G HN 0.613 nan 8.290 nan 0.000 0.533 269 K N 0.147 120.340 120.400 -0.345 0.000 2.265 269 K HA 0.577 4.898 4.320 0.001 0.000 0.267 269 K C 0.657 177.153 176.600 -0.173 0.000 0.994 269 K CA -1.125 54.923 56.287 -0.398 0.000 0.860 269 K CB 0.801 33.183 32.500 -0.197 0.000 1.099 269 K HN 0.151 nan 8.250 nan 0.000 0.448 270 F N 0.643 120.518 119.950 -0.126 0.000 2.502 270 F HA -0.095 4.433 4.527 0.001 0.000 0.298 270 F C 1.415 177.256 175.800 0.069 0.000 1.111 270 F CA 0.288 58.182 58.000 -0.177 0.000 1.445 270 F CB 0.157 38.963 39.000 -0.323 0.000 1.081 270 F HN 0.420 nan 8.300 nan 0.000 0.558 271 N N -0.402 118.427 118.700 0.214 0.000 2.467 271 N HA -0.015 4.725 4.740 0.001 0.000 0.184 271 N C 0.106 175.718 175.510 0.170 0.000 1.106 271 N CA 0.533 53.688 53.050 0.175 0.000 0.892 271 N CB -0.157 38.402 38.487 0.121 0.000 0.969 271 N HN -0.009 nan 8.380 nan 0.000 0.454 272 T N 3.217 117.890 114.554 0.199 0.000 2.728 272 T HA 0.297 4.648 4.350 0.001 0.000 0.296 272 T C -2.463 172.388 174.700 0.253 0.000 0.940 272 T CA -1.293 60.915 62.100 0.179 0.000 1.013 272 T CB 1.735 70.687 68.868 0.141 0.000 0.912 272 T HN -0.026 nan 8.240 nan 0.000 0.484 273 P HA 0.156 nan 4.420 nan 0.000 0.266 273 P C -2.355 174.951 177.300 0.011 0.000 1.195 273 P CA -1.185 61.993 63.100 0.130 0.000 0.768 273 P CB -0.273 31.468 31.700 0.068 0.000 0.838 274 P HA 0.121 nan 4.420 nan 0.000 0.275 274 P C -0.551 176.590 177.300 -0.264 0.000 1.228 274 P CA -0.001 62.788 63.100 -0.519 0.000 0.786 274 P CB 0.689 31.680 31.700 -1.182 0.000 0.927 275 D N 0.296 120.559 120.400 -0.228 0.000 2.357 275 D HA 0.243 4.883 4.640 0.001 0.000 0.242 275 D C 0.201 176.360 176.300 -0.234 0.000 1.153 275 D CA 0.127 54.029 54.000 -0.163 0.000 0.918 275 D CB 0.781 41.521 40.800 -0.100 0.000 1.181 275 D HN 0.194 nan 8.370 nan 0.000 0.435 276 V N -2.463 117.326 119.914 -0.208 0.000 2.914 276 V HA 0.445 4.565 4.120 0.001 0.000 0.314 276 V C -0.471 175.484 176.094 -0.231 0.000 1.084 276 V CA -0.960 61.159 62.300 -0.302 0.000 0.963 276 V CB 2.079 33.705 31.823 -0.329 0.000 1.025 276 V HN 0.515 nan 8.190 nan 0.000 0.432 277 D N 0.397 120.635 120.400 -0.270 0.000 2.800 277 D HA -0.134 4.506 4.640 0.001 0.000 0.232 277 D C 0.150 176.402 176.300 -0.080 0.000 1.137 277 D CA 0.995 54.876 54.000 -0.197 0.000 0.718 277 D CB -0.626 40.057 40.800 -0.194 0.000 1.084 277 D HN 0.804 nan 8.370 nan 0.000 0.432 278 Q N 0.181 119.955 119.800 -0.044 0.000 2.314 278 Q HA 0.116 4.457 4.340 0.001 0.000 0.258 278 Q C 1.774 177.924 176.000 0.250 0.000 0.954 278 Q CA 0.207 56.069 55.803 0.098 0.000 0.890 278 Q CB 1.024 29.819 28.738 0.095 0.000 1.210 278 Q HN 0.596 nan 8.270 nan 0.000 0.410 279 E N 1.017 121.366 120.200 0.249 0.000 2.075 279 E HA 0.013 4.364 4.350 0.001 0.000 0.190 279 E C -0.319 176.391 176.600 0.183 0.000 0.969 279 E CA 0.625 57.153 56.400 0.212 0.000 0.815 279 E CB 0.361 30.185 29.700 0.206 0.000 0.776 279 E HN 0.354 nan 8.360 nan 0.000 0.457 280 T N 1.070 115.769 114.554 0.242 0.000 2.991 280 T HA 0.385 4.736 4.350 0.001 0.000 0.303 280 T C -1.477 173.357 174.700 0.223 0.000 1.015 280 T CA -0.863 61.286 62.100 0.082 0.000 1.007 280 T CB 0.812 69.688 68.868 0.014 0.000 1.034 280 T HN 0.367 nan 8.240 nan 0.000 0.446 281 W N 2.293 123.626 121.300 0.055 0.000 2.594 281 W HA 0.879 5.540 4.660 0.001 0.000 0.365 281 W C -1.253 175.349 176.519 0.139 0.000 1.196 281 W CA -1.439 55.953 57.345 0.079 0.000 1.258 281 W CB 0.649 30.140 29.460 0.050 0.000 1.405 281 W HN 0.502 nan 8.180 nan 0.000 0.640 282 F N 2.010 122.070 119.950 0.184 0.000 2.539 282 F HA 0.630 5.157 4.527 0.001 0.000 0.318 282 F C -1.190 174.664 175.800 0.089 0.000 1.135 282 F CA -1.790 56.244 58.000 0.058 0.000 0.915 282 F CB 1.030 40.057 39.000 0.046 0.000 1.176 282 F HN 0.257 nan 8.300 nan 0.000 0.440 283 I N 8.363 128.552 120.570 -0.636 0.000 2.410 283 I HA 0.353 4.524 4.170 0.001 0.000 0.286 283 I C -2.347 173.355 176.117 -0.691 0.000 1.009 283 I CA -2.099 58.951 61.300 -0.417 0.000 1.111 283 I CB 2.020 39.907 38.000 -0.187 0.000 1.262 283 I HN 0.370 nan 8.210 nan 0.000 0.443 284 P HA 0.108 nan 4.420 nan 0.000 0.274 284 P C 0.199 177.423 177.300 -0.127 0.000 1.231 284 P CA -0.125 62.814 63.100 -0.270 0.000 0.790 284 P CB 0.726 32.434 31.700 0.013 0.000 0.951 285 G N 0.559 109.317 108.800 -0.071 0.000 2.224 285 G HA2 0.271 4.232 3.960 0.001 0.000 0.239 285 G HA3 0.271 4.232 3.960 0.001 0.000 0.239 285 G C 1.012 175.932 174.900 0.034 0.000 1.240 285 G CA 0.404 45.497 45.100 -0.012 0.000 0.896 285 G HN 0.914 nan 8.290 nan 0.000 0.496 286 G N -0.130 108.707 108.800 0.063 0.000 2.134 286 G HA2 0.298 4.259 3.960 0.001 0.000 0.209 286 G HA3 0.298 4.259 3.960 0.001 0.000 0.209 286 G C 0.283 175.326 174.900 0.238 0.000 0.993 286 G CA 0.634 45.842 45.100 0.180 0.000 0.669 286 G HN 2.128 nan 8.290 nan 0.000 0.519 287 A N -1.213 121.679 122.820 0.121 0.000 2.594 287 A HA 1.109 5.430 4.320 0.001 0.000 0.291 287 A C -0.112 177.507 177.584 0.059 0.000 1.105 287 A CA 0.256 52.354 52.037 0.102 0.000 0.694 287 A CB 1.260 20.288 19.000 0.046 0.000 1.291 287 A HN 2.078 nan 8.150 nan 0.000 0.410 288 A N -0.472 122.363 122.820 0.026 0.000 2.356 288 A HA 0.944 5.264 4.320 0.001 0.000 0.323 288 A C 0.151 177.745 177.584 0.015 0.000 1.119 288 A CA -0.090 51.971 52.037 0.041 0.000 0.790 288 A CB 1.526 20.534 19.000 0.013 0.000 1.273 288 A HN 2.210 nan 8.150 nan 0.000 0.452 289 G N -1.181 107.687 108.800 0.114 0.000 2.680 289 G HA2 0.824 4.784 3.960 0.001 0.000 0.290 289 G HA3 0.824 4.784 3.960 0.001 0.000 0.290 289 G C -0.943 174.097 174.900 0.233 0.000 1.355 289 G CA -0.064 45.129 45.100 0.156 0.000 0.903 289 G HN 1.811 nan 8.290 nan 0.000 0.474 290 A N -1.008 121.983 122.820 0.284 0.000 2.488 290 A HA 0.926 5.247 4.320 0.001 0.000 0.298 290 A C -0.464 177.323 177.584 0.337 0.000 1.044 290 A CA 0.018 52.262 52.037 0.345 0.000 0.693 290 A CB 1.590 20.817 19.000 0.380 0.000 1.272 290 A HN 2.168 nan 8.150 nan 0.000 0.402 291 A N 1.141 124.088 122.820 0.211 0.000 2.355 291 A HA 0.802 5.123 4.320 0.001 0.000 0.317 291 A C -1.354 176.342 177.584 0.186 0.000 1.094 291 A CA -0.407 51.610 52.037 -0.034 0.000 0.764 291 A CB 0.871 19.580 19.000 -0.485 0.000 1.230 291 A HN 1.497 nan 8.150 nan 0.000 0.448 292 F N 2.377 122.368 119.950 0.068 0.000 2.444 292 F HA 0.687 5.214 4.527 0.001 0.000 0.342 292 F C -1.277 174.612 175.800 0.149 0.000 1.121 292 F CA -0.656 57.450 58.000 0.177 0.000 0.997 292 F CB 1.369 40.547 39.000 0.297 0.000 1.130 292 F HN 0.595 nan 8.300 nan 0.000 0.454 293 Y N 3.560 123.726 120.300 -0.222 0.000 2.470 293 Y HA 0.480 5.030 4.550 0.001 0.000 0.341 293 Y C -1.076 174.616 175.900 -0.347 0.000 1.021 293 Y CA -1.030 56.925 58.100 -0.242 0.000 1.025 293 Y CB 2.009 40.193 38.460 -0.461 0.000 1.266 293 Y HN 0.533 nan 8.280 nan 0.000 0.448 294 T N 6.933 121.030 114.554 -0.760 0.000 2.743 294 T HA 0.375 4.726 4.350 0.001 0.000 0.292 294 T C -0.627 173.428 174.700 -1.074 0.000 0.972 294 T CA -0.258 61.464 62.100 -0.630 0.000 0.967 294 T CB -0.271 68.451 68.868 -0.243 0.000 0.926 294 T HN 0.372 nan 8.240 nan 0.000 0.459 295 F N 2.418 122.021 119.950 -0.578 0.000 2.538 295 F HA 0.112 4.639 4.527 0.001 0.000 0.371 295 F C 1.814 177.486 175.800 -0.212 0.000 1.087 295 F CA 0.283 58.058 58.000 -0.376 0.000 1.250 295 F CB 0.725 39.618 39.000 -0.177 0.000 1.110 295 F HN 0.602 nan 8.300 nan 0.000 0.570 296 Q N 1.131 120.970 119.800 0.067 0.000 2.245 296 Q HA 0.159 4.499 4.340 0.001 0.000 0.236 296 Q C -0.288 175.740 176.000 0.047 0.000 0.842 296 Q CA 0.093 55.913 55.803 0.029 0.000 0.945 296 Q CB 1.064 29.788 28.738 -0.024 0.000 1.122 296 Q HN 0.572 nan 8.270 nan 0.000 0.506 297 Q N 0.936 120.854 119.800 0.196 0.000 2.372 297 Q HA 0.439 4.780 4.340 0.001 0.000 0.273 297 Q C -2.577 173.636 176.000 0.356 0.000 1.078 297 Q CA -1.873 53.999 55.803 0.115 0.000 0.806 297 Q CB 2.624 31.330 28.738 -0.054 0.000 1.332 297 Q HN -0.013 nan 8.270 nan 0.000 0.435 298 P HA 0.567 nan 4.420 nan 0.000 0.279 298 P C -0.024 177.511 177.300 0.391 0.000 1.276 298 P CA 0.210 63.515 63.100 0.341 0.000 0.801 298 P CB 1.188 33.054 31.700 0.277 0.000 1.127 299 G N -0.718 108.262 108.800 0.301 0.000 2.373 299 G HA2 -0.036 3.925 3.960 0.001 0.000 0.634 299 G HA3 -0.036 3.925 3.960 0.001 0.000 0.634 299 G C -1.194 173.844 174.900 0.231 0.000 1.267 299 G CA -0.746 44.479 45.100 0.208 0.000 1.008 299 G HN 0.489 nan 8.290 nan 0.000 0.497 300 I N 0.754 121.393 120.570 0.115 0.000 2.395 300 I HA 0.476 4.646 4.170 0.001 0.000 0.289 300 I C -0.369 175.820 176.117 0.119 0.000 1.023 300 I CA -0.492 60.892 61.300 0.141 0.000 1.350 300 I CB 0.850 38.851 38.000 0.002 0.000 1.409 300 I HN 0.394 nan 8.210 nan 0.000 0.507 301 Y N 4.080 124.500 120.300 0.201 0.000 2.446 301 Y HA 0.686 5.236 4.550 0.001 0.000 0.338 301 Y C 0.355 176.438 175.900 0.305 0.000 1.055 301 Y CA -0.945 57.316 58.100 0.268 0.000 1.101 301 Y CB 1.784 40.460 38.460 0.360 0.000 1.221 301 Y HN 0.557 nan 8.280 nan 0.000 0.460 302 A N 2.147 125.240 122.820 0.455 0.000 2.312 302 A HA 0.621 4.941 4.320 0.001 0.000 0.328 302 A C -2.062 175.857 177.584 0.559 0.000 1.158 302 A CA -0.580 51.768 52.037 0.519 0.000 0.821 302 A CB 0.480 19.753 19.000 0.456 0.000 1.170 302 A HN 0.708 nan 8.150 nan 0.000 0.490 303 Y N 2.374 122.922 120.300 0.414 0.000 2.331 303 Y HA 0.535 5.086 4.550 0.001 0.000 0.334 303 Y C -0.484 175.606 175.900 0.317 0.000 0.960 303 Y CA -0.704 57.600 58.100 0.340 0.000 1.130 303 Y CB 1.695 40.389 38.460 0.391 0.000 1.164 303 Y HN 0.893 nan 8.280 nan 0.000 0.458 304 V N 3.088 122.886 119.914 -0.193 0.000 3.078 304 V HA 0.562 4.682 4.120 0.001 0.000 0.311 304 V C -0.997 174.993 176.094 -0.172 0.000 1.138 304 V CA -1.189 61.050 62.300 -0.102 0.000 1.007 304 V CB 1.962 33.635 31.823 -0.251 0.000 1.045 304 V HN 0.840 nan 8.190 nan 0.000 0.432 305 N N 1.674 120.339 118.700 -0.058 0.000 2.420 305 N HA 0.099 4.840 4.740 0.001 0.000 0.262 305 N C 0.361 175.774 175.510 -0.161 0.000 1.144 305 N CA 0.162 53.144 53.050 -0.114 0.000 0.952 305 N CB 0.275 38.706 38.487 -0.093 0.000 1.081 305 N HN 0.965 nan 8.380 nan 0.000 0.480 306 H N 3.167 122.127 119.070 -0.183 0.000 2.607 306 H HA 0.041 4.598 4.556 0.001 0.000 0.288 306 H C -0.310 174.959 175.328 -0.098 0.000 1.058 306 H CA 0.012 55.966 56.048 -0.155 0.000 1.178 306 H CB -0.126 29.523 29.762 -0.189 0.000 1.340 306 H HN 0.527 nan 8.280 nan 0.000 0.591 307 N N 1.452 120.149 118.700 -0.006 0.000 2.415 307 N HA -0.017 4.723 4.740 0.001 0.000 0.246 307 N C 1.068 176.523 175.510 -0.091 0.000 1.078 307 N CA -0.168 52.875 53.050 -0.011 0.000 0.942 307 N CB 0.480 38.961 38.487 -0.010 0.000 1.140 307 N HN 0.337 nan 8.380 nan 0.000 0.501 308 L N 3.823 124.998 121.223 -0.080 0.000 2.275 308 L HA -0.080 4.260 4.340 0.001 0.000 0.215 308 L C 1.892 178.770 176.870 0.015 0.000 1.119 308 L CA 0.701 55.509 54.840 -0.053 0.000 0.790 308 L CB -0.109 41.955 42.059 0.008 0.000 0.919 308 L HN 0.584 nan 8.230 nan 0.000 0.443 309 I N -0.312 120.249 120.570 -0.014 0.000 2.252 309 I HA -0.232 3.939 4.170 0.001 0.000 0.245 309 I C 2.383 178.456 176.117 -0.073 0.000 1.102 309 I CA 1.240 62.529 61.300 -0.018 0.000 1.385 309 I CB -0.273 37.715 38.000 -0.019 0.000 1.064 309 I HN 0.244 nan 8.210 nan 0.000 0.414 310 E N 1.129 121.263 120.200 -0.109 0.000 2.077 310 E HA -0.207 4.144 4.350 0.001 0.000 0.193 310 E C 2.361 178.801 176.600 -0.267 0.000 0.989 310 E CA 1.328 57.629 56.400 -0.164 0.000 0.800 310 E CB -0.184 29.430 29.700 -0.144 0.000 0.746 310 E HN 0.527 nan 8.360 nan 0.000 0.452 311 A N 0.415 123.026 122.820 -0.348 0.000 1.873 311 A HA -0.095 4.226 4.320 0.001 0.000 0.215 311 A C 1.673 178.849 177.584 -0.681 0.000 1.186 311 A CA 1.153 52.803 52.037 -0.645 0.000 0.616 311 A CB -0.386 18.058 19.000 -0.927 0.000 0.823 311 A HN 0.219 nan 8.150 nan 0.000 0.442 312 F N -1.568 118.305 119.950 -0.127 0.000 2.706 312 F HA 0.222 4.749 4.527 0.001 0.000 0.308 312 F C 2.171 177.921 175.800 -0.082 0.000 1.095 312 F CA 0.056 57.999 58.000 -0.093 0.000 1.244 312 F CB 0.655 39.606 39.000 -0.082 0.000 1.063 312 F HN 0.109 nan 8.300 nan 0.000 0.582 313 E N 0.033 120.255 120.200 0.036 0.000 2.290 313 E HA 0.211 4.561 4.350 0.001 0.000 0.199 313 E C 1.967 178.524 176.600 -0.072 0.000 0.912 313 E CA 0.558 56.954 56.400 -0.008 0.000 0.924 313 E CB 0.333 30.025 29.700 -0.014 0.000 0.901 313 E HN 0.365 nan 8.360 nan 0.000 0.487 314 L N -0.771 120.380 121.223 -0.120 0.000 2.554 314 L HA 0.287 4.628 4.340 0.001 0.000 0.225 314 L C 1.324 178.094 176.870 -0.166 0.000 1.104 314 L CA 0.682 55.425 54.840 -0.161 0.000 0.866 314 L CB 0.445 42.406 42.059 -0.164 0.000 1.047 314 L HN 0.248 nan 8.230 nan 0.000 0.468 315 G N 0.003 108.676 108.800 -0.211 0.000 2.227 315 G HA2 -0.157 3.804 3.960 0.001 0.000 0.168 315 G HA3 -0.157 3.804 3.960 0.001 0.000 0.168 315 G C 0.387 175.014 174.900 -0.454 0.000 1.006 315 G CA -0.166 44.789 45.100 -0.242 0.000 0.684 315 G HN 0.287 nan 8.290 nan 0.000 0.489 316 A N 0.260 122.721 122.820 -0.599 0.000 3.091 316 A HA 0.852 5.172 4.320 0.001 0.000 0.264 316 A C 0.663 177.667 177.584 -0.967 0.000 1.673 316 A CA 1.062 52.455 52.037 -1.073 0.000 1.362 316 A CB -0.595 17.915 19.000 -0.816 0.000 1.137 316 A HN 2.016 nan 8.150 nan 0.000 0.617 317 A N 0.536 122.947 122.820 -0.682 0.000 2.408 317 A HA 0.807 5.127 4.320 0.001 0.000 0.295 317 A C -0.198 177.427 177.584 0.067 0.000 1.040 317 A CA 0.194 52.102 52.037 -0.215 0.000 0.707 317 A CB 1.024 19.807 19.000 -0.361 0.000 1.235 317 A HN 1.671 nan 8.150 nan 0.000 0.418 318 A N 1.768 124.801 122.820 0.356 0.000 2.387 318 A HA 0.901 5.221 4.320 0.001 0.000 0.303 318 A C -0.618 177.124 177.584 0.262 0.000 1.145 318 A CA -0.566 51.594 52.037 0.204 0.000 0.801 318 A CB 0.903 20.050 19.000 0.246 0.000 1.342 318 A HN 0.965 nan 8.150 nan 0.000 0.440 319 H N -1.148 117.973 119.070 0.086 0.000 2.679 319 H HA 0.585 5.142 4.556 0.001 0.000 0.367 319 H C -1.638 173.672 175.328 -0.030 0.000 1.162 319 H CA -0.460 55.669 56.048 0.135 0.000 1.181 319 H CB 1.912 31.741 29.762 0.111 0.000 1.693 319 H HN 0.522 nan 8.280 nan 0.000 0.538 320 F N 1.200 121.288 119.950 0.230 0.000 2.480 320 F HA 0.366 4.893 4.527 0.001 0.000 0.329 320 F C -0.007 175.860 175.800 0.112 0.000 1.091 320 F CA -0.807 57.232 58.000 0.065 0.000 0.972 320 F CB 1.601 40.595 39.000 -0.011 0.000 1.150 320 F HN 0.215 nan 8.300 nan 0.000 0.467 321 K N 3.031 123.538 120.400 0.179 0.000 2.339 321 K HA 0.627 4.947 4.320 0.001 0.000 0.264 321 K C -1.422 175.226 176.600 0.081 0.000 0.986 321 K CA -0.674 55.700 56.287 0.146 0.000 0.866 321 K CB 2.162 34.718 32.500 0.093 0.000 1.103 321 K HN 0.302 nan 8.250 nan 0.000 0.441 322 V N 2.657 122.630 119.914 0.099 0.000 2.487 322 V HA 0.266 4.386 4.120 0.001 0.000 0.298 322 V C 0.320 176.459 176.094 0.076 0.000 1.028 322 V CA -0.859 61.432 62.300 -0.015 0.000 0.860 322 V CB 1.615 33.362 31.823 -0.127 0.000 0.991 322 V HN 0.912 nan 8.190 nan 0.000 0.427 323 T N 1.323 115.905 114.554 0.046 0.000 2.902 323 T HA 0.914 5.265 4.350 0.001 0.000 0.280 323 T C 0.309 175.061 174.700 0.086 0.000 0.992 323 T CA 0.178 62.322 62.100 0.073 0.000 1.015 323 T CB 1.766 70.668 68.868 0.057 0.000 1.044 323 T HN 1.802 nan 8.240 nan 0.000 0.520 324 G N -0.008 108.851 108.800 0.097 0.000 2.331 324 G HA2 0.151 4.112 3.960 0.001 0.000 0.402 324 G HA3 0.151 4.112 3.960 0.001 0.000 0.402 324 G C -1.310 173.666 174.900 0.128 0.000 1.275 324 G CA -0.575 44.584 45.100 0.099 0.000 1.003 324 G HN 1.010 nan 8.290 nan 0.000 0.500 325 E N 0.085 120.355 120.200 0.117 0.000 2.197 325 E HA 0.323 4.673 4.350 0.001 0.000 0.281 325 E C -0.179 176.528 176.600 0.178 0.000 0.995 325 E CA -0.895 55.589 56.400 0.140 0.000 0.808 325 E CB 0.785 30.542 29.700 0.095 0.000 1.093 325 E HN 0.581 nan 8.360 nan 0.000 0.394 326 W N 5.357 126.690 121.300 0.056 0.000 2.210 326 W HA 0.050 4.711 4.660 0.001 0.000 0.330 326 W C -0.484 176.069 176.519 0.056 0.000 1.334 326 W CA -0.103 57.277 57.345 0.059 0.000 1.227 326 W CB 0.761 30.248 29.460 0.046 0.000 1.178 326 W HN 0.515 nan 8.180 nan 0.000 0.560 327 N N 4.645 122.929 118.700 -0.693 0.000 2.527 327 N HA 0.018 4.759 4.740 0.001 0.000 0.236 327 N C 0.344 175.591 175.510 -0.438 0.000 0.999 327 N CA 0.003 52.798 53.050 -0.425 0.000 0.935 327 N CB 0.509 38.794 38.487 -0.337 0.000 1.132 327 N HN 0.381 nan 8.380 nan 0.000 0.511 328 D N 1.518 121.898 120.400 -0.033 0.000 2.317 328 D HA -0.129 4.512 4.640 0.001 0.000 0.211 328 D C 0.775 177.114 176.300 0.065 0.000 0.966 328 D CA 0.548 54.639 54.000 0.152 0.000 0.876 328 D CB 0.469 41.408 40.800 0.232 0.000 0.927 328 D HN 0.613 nan 8.370 nan 0.000 0.519 329 D N 0.882 121.282 120.400 -0.000 0.000 2.097 329 D HA -0.096 4.545 4.640 0.001 0.000 0.195 329 D C 2.288 178.579 176.300 -0.015 0.000 0.989 329 D CA 0.690 54.689 54.000 -0.001 0.000 0.827 329 D CB -0.104 40.688 40.800 -0.014 0.000 0.966 329 D HN 0.150 nan 8.370 nan 0.000 0.456 330 L N -1.115 120.065 121.223 -0.071 0.000 2.056 330 L HA 0.037 4.377 4.340 0.001 0.000 0.207 330 L C 1.281 178.140 176.870 -0.018 0.000 1.078 330 L CA 0.558 55.358 54.840 -0.067 0.000 0.749 330 L CB -0.095 41.882 42.059 -0.137 0.000 0.901 330 L HN 0.170 nan 8.230 nan 0.000 0.433 331 M N -1.363 118.235 119.600 -0.002 0.000 2.365 331 M HA 0.320 4.800 4.480 0.001 0.000 0.288 331 M C -1.434 175.087 176.300 0.368 0.000 1.152 331 M CA -0.119 55.283 55.300 0.169 0.000 0.948 331 M CB 2.353 35.093 32.600 0.233 0.000 1.729 331 M HN -0.251 nan 8.290 nan 0.000 0.487 332 T N 1.429 116.153 114.554 0.283 0.000 2.923 332 T HA 0.407 4.757 4.350 0.001 0.000 0.311 332 T C -1.507 173.282 174.700 0.148 0.000 1.183 332 T CA -0.378 61.885 62.100 0.272 0.000 1.020 332 T CB 1.933 70.928 68.868 0.212 0.000 1.165 332 T HN 0.657 nan 8.240 nan 0.000 0.482 333 S N 3.074 118.824 115.700 0.083 0.000 2.411 333 S HA 0.289 4.759 4.470 0.001 0.000 0.304 333 S C 1.441 176.059 174.600 0.029 0.000 1.098 333 S CA -0.654 57.565 58.200 0.031 0.000 1.068 333 S CB -0.183 63.004 63.200 -0.023 0.000 1.032 333 S HN 0.535 nan 8.310 nan 0.000 0.511 334 V N 5.061 124.997 119.914 0.036 0.000 2.358 334 V HA 0.034 4.155 4.120 0.001 0.000 0.246 334 V C 0.755 176.858 176.094 0.016 0.000 1.047 334 V CA 1.224 63.542 62.300 0.030 0.000 1.035 334 V CB -0.412 31.430 31.823 0.031 0.000 0.658 334 V HN 0.740 nan 8.190 nan 0.000 0.452 335 L N 0.176 121.405 121.223 0.010 0.000 2.406 335 L HA 0.767 5.108 4.340 0.001 0.000 0.270 335 L C -0.029 176.838 176.870 -0.005 0.000 0.982 335 L CA -0.478 54.363 54.840 0.002 0.000 0.843 335 L CB 0.987 43.048 42.059 0.003 0.000 1.225 335 L HN 0.052 nan 8.230 nan 0.000 0.412 336 A N 5.770 128.582 122.820 -0.014 0.000 2.466 336 A HA 0.544 4.865 4.320 0.001 0.000 0.238 336 A C -2.184 175.389 177.584 -0.019 0.000 1.074 336 A CA -0.868 51.155 52.037 -0.023 0.000 0.774 336 A CB -0.793 18.187 19.000 -0.033 0.000 1.015 336 A HN 0.677 nan 8.150 nan 0.000 0.498 337 P HA 0.051 nan 4.420 nan 0.000 0.257 337 P C -0.350 176.939 177.300 -0.018 0.000 1.162 337 P CA 1.082 64.170 63.100 -0.019 0.000 0.762 337 P CB 0.180 31.866 31.700 -0.024 0.000 0.753 338 S N 1.306 116.998 115.700 -0.014 0.000 2.565 338 S HA 0.695 5.165 4.470 0.001 0.000 0.269 338 S C 0.155 174.749 174.600 -0.010 0.000 1.153 338 S CA -0.720 57.473 58.200 -0.012 0.000 0.835 338 S CB 1.085 64.279 63.200 -0.010 0.000 1.122 338 S HN 0.498 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925