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 1sjm_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 0.000 177.605 177.584 0.036 0.000 1.274 4 A CA 0.000 52.075 52.037 0.064 0.000 0.836 4 A CB 0.000 19.064 19.000 0.106 0.000 0.831 5 T N -0.310 114.251 114.554 0.011 0.000 2.816 5 T HA 0.596 4.946 4.350 0.001 0.000 0.282 5 T C 1.531 176.213 174.700 -0.029 0.000 0.993 5 T CA 0.354 62.452 62.100 -0.005 0.000 0.994 5 T CB 1.261 70.125 68.868 -0.007 0.000 1.025 5 T HN 2.041 nan 8.240 nan 0.000 0.529 6 A N 1.091 123.891 122.820 -0.033 0.000 1.908 6 A HA 0.109 4.429 4.320 0.001 0.000 0.218 6 A C 2.638 180.185 177.584 -0.063 0.000 1.181 6 A CA 2.016 54.021 52.037 -0.054 0.000 0.627 6 A CB -1.576 17.400 19.000 -0.040 0.000 0.818 6 A HN 1.248 nan 8.150 nan 0.000 0.445 7 A N -0.370 122.424 122.820 -0.044 0.000 1.898 7 A HA -0.149 4.171 4.320 0.001 0.000 0.216 7 A C 1.913 179.467 177.584 -0.049 0.000 1.181 7 A CA 1.623 53.635 52.037 -0.042 0.000 0.620 7 A CB -0.527 18.456 19.000 -0.028 0.000 0.819 7 A HN 0.627 nan 8.150 nan 0.000 0.442 8 E N -0.287 119.888 120.200 -0.042 0.000 2.077 8 E HA -0.166 4.185 4.350 0.001 0.000 0.193 8 E C 1.832 178.390 176.600 -0.071 0.000 0.989 8 E CA 1.351 57.728 56.400 -0.038 0.000 0.800 8 E CB -0.298 29.394 29.700 -0.014 0.000 0.746 8 E HN 0.712 nan 8.360 nan 0.000 0.452 9 I N 0.893 121.389 120.570 -0.122 0.000 2.315 9 I HA -0.226 3.945 4.170 0.001 0.000 0.248 9 I C 2.452 178.451 176.117 -0.196 0.000 1.117 9 I CA 0.790 61.944 61.300 -0.245 0.000 1.404 9 I CB -0.241 37.519 38.000 -0.400 0.000 1.071 9 I HN 0.077 nan 8.210 nan 0.000 0.419 10 A N 0.661 123.400 122.820 -0.135 0.000 2.019 10 A HA -0.056 4.264 4.320 0.001 0.000 0.219 10 A C 2.394 179.930 177.584 -0.080 0.000 1.164 10 A CA 1.651 53.626 52.037 -0.103 0.000 0.644 10 A CB -0.560 18.393 19.000 -0.077 0.000 0.805 10 A HN 0.431 nan 8.150 nan 0.000 0.449 11 A N -0.811 121.968 122.820 -0.069 0.000 2.169 11 A HA 0.418 4.738 4.320 0.001 0.000 0.212 11 A C 0.912 178.467 177.584 -0.047 0.000 1.153 11 A CA -0.186 51.821 52.037 -0.050 0.000 0.756 11 A CB -0.309 18.669 19.000 -0.038 0.000 0.813 11 A HN 0.431 nan 8.150 nan 0.000 0.471 12 L N 1.293 122.480 121.223 -0.060 0.000 2.439 12 L HA 0.212 4.552 4.340 0.001 0.000 0.269 12 L C -1.998 174.846 176.870 -0.043 0.000 1.179 12 L CA -1.827 52.988 54.840 -0.042 0.000 0.828 12 L CB 0.163 42.198 42.059 -0.040 0.000 1.106 12 L HN 0.103 nan 8.230 nan 0.000 0.467 13 P HA 0.161 nan 4.420 nan 0.000 0.269 13 P C -0.949 176.328 177.300 -0.040 0.000 1.209 13 P CA -0.329 62.751 63.100 -0.033 0.000 0.776 13 P CB 0.605 32.289 31.700 -0.026 0.000 0.876 14 R N 1.344 121.814 120.500 -0.050 0.000 2.474 14 R HA 0.474 4.815 4.340 0.001 0.000 0.295 14 R C -0.007 176.250 176.300 -0.070 0.000 0.980 14 R CA -0.399 55.662 56.100 -0.064 0.000 0.934 14 R CB 0.903 31.161 30.300 -0.070 0.000 1.101 14 R HN 0.457 nan 8.270 nan 0.000 0.469 15 Q N 1.934 121.677 119.800 -0.095 0.000 2.292 15 Q HA 0.310 4.650 4.340 0.001 0.000 0.270 15 Q C -1.124 174.763 176.000 -0.187 0.000 1.024 15 Q CA -0.654 55.081 55.803 -0.112 0.000 0.768 15 Q CB 1.403 30.088 28.738 -0.089 0.000 1.250 15 Q HN 0.367 nan 8.270 nan 0.000 0.447 16 K N 2.317 122.616 120.400 -0.169 0.000 2.234 16 K HA 0.419 4.739 4.320 0.001 0.000 0.282 16 K C -0.918 175.534 176.600 -0.246 0.000 1.039 16 K CA -0.411 55.747 56.287 -0.215 0.000 0.928 16 K CB 1.574 33.993 32.500 -0.134 0.000 1.039 16 K HN 0.333 nan 8.250 nan 0.000 0.470 17 V N 2.984 122.656 119.914 -0.402 0.000 2.513 17 V HA 0.187 4.308 4.120 0.001 0.000 0.299 17 V C -0.498 175.465 176.094 -0.218 0.000 1.035 17 V CA -0.848 61.222 62.300 -0.383 0.000 0.889 17 V CB 1.800 33.164 31.823 -0.766 0.000 0.988 17 V HN 0.659 nan 8.190 nan 0.000 0.440 18 E N 3.494 123.637 120.200 -0.095 0.000 2.115 18 E HA 0.502 4.852 4.350 0.001 0.000 0.282 18 E C -0.618 176.016 176.600 0.056 0.000 0.987 18 E CA -0.129 56.268 56.400 -0.004 0.000 0.797 18 E CB 1.147 30.859 29.700 0.020 0.000 1.086 18 E HN 0.485 nan 8.360 nan 0.000 0.397 19 L N 2.850 124.133 121.223 0.100 0.000 2.436 19 L HA 0.400 4.740 4.340 0.001 0.000 0.265 19 L C 0.105 177.082 176.870 0.178 0.000 1.168 19 L CA -0.619 54.323 54.840 0.171 0.000 0.815 19 L CB 0.500 42.665 42.059 0.177 0.000 1.109 19 L HN 0.330 nan 8.230 nan 0.000 0.462 20 V N -2.177 117.875 119.914 0.229 0.000 3.074 20 V HA 0.523 4.644 4.120 0.001 0.000 0.314 20 V C -0.790 175.444 176.094 0.233 0.000 1.117 20 V CA -1.129 61.295 62.300 0.206 0.000 1.014 20 V CB 1.976 33.922 31.823 0.205 0.000 1.057 20 V HN 0.509 nan 8.190 nan 0.000 0.438 21 D N 2.788 123.323 120.400 0.224 0.000 2.389 21 D HA 0.403 5.043 4.640 0.001 0.000 0.247 21 D C -2.485 173.974 176.300 0.266 0.000 1.128 21 D CA -1.068 53.064 54.000 0.220 0.000 0.884 21 D CB 1.092 42.003 40.800 0.186 0.000 1.194 21 D HN 0.505 nan 8.370 nan 0.000 0.441 22 P HA 0.039 nan 4.420 nan 0.000 0.268 22 P C -1.881 175.422 177.300 0.005 0.000 1.208 22 P CA -0.803 62.365 63.100 0.113 0.000 0.777 22 P CB 0.160 31.871 31.700 0.018 0.000 0.875 23 P HA 0.070 nan 4.420 nan 0.000 0.257 23 P C -0.214 177.052 177.300 -0.057 0.000 1.281 23 P CA 0.203 63.201 63.100 -0.169 0.000 0.826 23 P CB 0.091 31.599 31.700 -0.320 0.000 1.237 24 F N 0.082 120.140 119.950 0.181 0.000 2.440 24 F HA 0.212 4.739 4.527 0.000 0.000 0.323 24 F C 1.155 177.037 175.800 0.137 0.000 1.192 24 F CA -0.333 57.753 58.000 0.144 0.000 1.252 24 F CB 0.453 39.524 39.000 0.119 0.000 1.214 24 F HN -0.343 nan 8.300 nan 0.000 0.578 25 V N 0.743 120.837 119.914 0.299 0.000 2.656 25 V HA 0.198 4.319 4.120 0.001 0.000 0.307 25 V C -0.053 176.154 176.094 0.189 0.000 1.051 25 V CA -1.079 61.328 62.300 0.178 0.000 0.893 25 V CB 1.527 33.383 31.823 0.055 0.000 0.999 25 V HN 0.785 nan 8.190 nan 0.000 0.426 26 H N 2.847 122.048 119.070 0.218 0.000 2.836 26 H HA 0.464 5.020 4.556 0.001 0.000 0.368 26 H C 0.205 175.710 175.328 0.295 0.000 1.164 26 H CA 0.051 56.230 56.048 0.218 0.000 1.425 26 H CB 0.911 30.801 29.762 0.214 0.000 1.414 26 H HN 0.783 nan 8.280 nan 0.000 0.614 27 A N 3.174 126.191 122.820 0.327 0.000 2.511 27 A HA 0.204 4.525 4.320 0.001 0.000 0.242 27 A C 0.131 177.904 177.584 0.314 0.000 1.069 27 A CA 0.334 52.505 52.037 0.224 0.000 0.763 27 A CB -0.359 18.727 19.000 0.142 0.000 1.001 27 A HN 1.046 nan 8.150 nan 0.000 0.498 28 H N -0.277 118.835 119.070 0.070 0.000 2.981 28 H HA 0.661 5.217 4.556 0.001 0.000 0.327 28 H C -1.362 174.016 175.328 0.083 0.000 1.342 28 H CA -0.233 55.873 56.048 0.097 0.000 1.123 28 H CB 0.850 30.631 29.762 0.033 0.000 1.851 28 H HN 0.579 nan 8.280 nan 0.000 0.531 29 S N -0.234 115.553 115.700 0.145 0.000 2.472 29 S HA 0.180 4.650 4.470 0.001 0.000 0.303 29 S C 0.799 175.531 174.600 0.221 0.000 1.099 29 S CA -0.482 57.749 58.200 0.052 0.000 1.077 29 S CB 1.704 64.923 63.200 0.033 0.000 1.031 29 S HN 0.664 nan 8.310 nan 0.000 0.487 30 Q N 1.949 121.779 119.800 0.049 0.000 2.046 30 Q HA 0.016 4.356 4.340 0.001 0.000 0.200 30 Q C 0.163 176.291 176.000 0.212 0.000 0.975 30 Q CA 1.088 56.941 55.803 0.084 0.000 0.836 30 Q CB -0.001 28.611 28.738 -0.209 0.000 0.896 30 Q HN 0.549 nan 8.270 nan 0.000 0.428 31 V N 1.479 121.431 119.914 0.063 0.000 2.498 31 V HA 0.286 4.407 4.120 0.001 0.000 0.279 31 V C -0.005 175.997 176.094 -0.152 0.000 1.048 31 V CA -0.655 61.647 62.300 0.002 0.000 0.967 31 V CB 1.051 32.852 31.823 -0.036 0.000 0.988 31 V HN 0.272 nan 8.190 nan 0.000 0.473 32 A N 4.579 127.159 122.820 -0.401 0.000 2.540 32 A HA 0.190 4.510 4.320 0.001 0.000 0.239 32 A C 0.389 177.804 177.584 -0.282 0.000 1.061 32 A CA -0.045 51.588 52.037 -0.672 0.000 0.758 32 A CB -0.087 18.578 19.000 -0.559 0.000 0.991 32 A HN 0.869 nan 8.150 nan 0.000 0.502 33 E N 1.694 121.762 120.200 -0.220 0.000 2.014 33 E HA 0.460 4.810 4.350 0.001 0.000 0.275 33 E C 0.729 177.274 176.600 -0.093 0.000 0.997 33 E CA 0.501 56.834 56.400 -0.112 0.000 0.804 33 E CB 0.602 30.260 29.700 -0.069 0.000 1.090 33 E HN 1.296 nan 8.360 nan 0.000 0.401 34 G N 2.500 111.253 108.800 -0.078 0.000 2.725 34 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 34 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 34 G C 0.308 175.174 174.900 -0.056 0.000 1.357 34 G CA -0.762 44.304 45.100 -0.056 0.000 0.866 34 G HN 0.675 nan 8.290 nan 0.000 0.548 35 G N -0.242 108.537 108.800 -0.034 0.000 2.563 35 G HA2 0.679 4.639 3.960 0.001 0.000 0.283 35 G HA3 0.679 4.639 3.960 0.001 0.000 0.283 35 G C -2.207 172.689 174.900 -0.008 0.000 1.309 35 G CA -0.292 44.795 45.100 -0.020 0.000 1.022 35 G HN 0.705 nan 8.290 nan 0.000 0.501 36 P HA 0.142 nan 4.420 nan 0.000 0.265 36 P C -0.451 176.885 177.300 0.061 0.000 1.187 36 P CA 0.559 63.687 63.100 0.046 0.000 0.766 36 P CB 0.492 32.240 31.700 0.079 0.000 0.820 37 K N 0.934 121.378 120.400 0.074 0.000 2.443 37 K HA 0.509 4.830 4.320 0.001 0.000 0.251 37 K C -1.143 175.515 176.600 0.097 0.000 0.972 37 K CA -1.144 55.176 56.287 0.056 0.000 0.833 37 K CB 2.049 34.559 32.500 0.018 0.000 1.317 37 K HN 0.013 nan 8.250 nan 0.000 0.441 38 V N 2.558 122.493 119.914 0.035 0.000 2.353 38 V HA 0.132 4.252 4.120 0.001 0.000 0.264 38 V C -0.259 175.803 176.094 -0.054 0.000 1.049 38 V CA -0.728 61.577 62.300 0.009 0.000 0.896 38 V CB 0.956 32.740 31.823 -0.066 0.000 1.025 38 V HN 0.405 nan 8.190 nan 0.000 0.475 39 V N 5.369 125.243 119.914 -0.067 0.000 2.406 39 V HA 0.333 4.453 4.120 0.001 0.000 0.272 39 V C 0.237 176.160 176.094 -0.284 0.000 1.043 39 V CA -0.573 61.618 62.300 -0.182 0.000 0.915 39 V CB 1.105 32.860 31.823 -0.114 0.000 0.988 39 V HN 0.881 nan 8.190 nan 0.000 0.466 40 E N 4.549 124.502 120.200 -0.412 0.000 2.156 40 E HA 0.633 4.984 4.350 0.001 0.000 0.279 40 E C -1.376 174.900 176.600 -0.540 0.000 0.965 40 E CA -0.260 55.950 56.400 -0.317 0.000 0.789 40 E CB 1.684 31.270 29.700 -0.190 0.000 1.098 40 E HN 0.547 nan 8.360 nan 0.000 0.397 41 F N 0.502 120.404 119.950 -0.079 0.000 2.577 41 F HA 0.457 4.984 4.527 0.000 0.000 0.318 41 F C 0.163 175.941 175.800 -0.038 0.000 1.065 41 F CA -0.744 57.212 58.000 -0.073 0.000 0.929 41 F CB 2.443 41.393 39.000 -0.083 0.000 1.237 41 F HN 0.161 nan 8.300 nan 0.000 0.468 42 T N 3.449 118.103 114.554 0.168 0.000 2.848 42 T HA 0.667 5.017 4.350 0.001 0.000 0.285 42 T C -0.655 174.113 174.700 0.114 0.000 0.995 42 T CA -0.660 61.508 62.100 0.112 0.000 0.970 42 T CB 1.261 70.169 68.868 0.068 0.000 0.976 42 T HN 0.402 nan 8.240 nan 0.000 0.441 43 M N 2.681 122.345 119.600 0.106 0.000 2.393 43 M HA 0.514 4.994 4.480 0.001 0.000 0.299 43 M C -1.085 175.292 176.300 0.127 0.000 1.103 43 M CA -1.038 54.335 55.300 0.121 0.000 0.910 43 M CB 2.547 35.227 32.600 0.132 0.000 1.659 43 M HN 0.236 nan 8.290 nan 0.000 0.445 44 V N 3.945 123.927 119.914 0.112 0.000 2.427 44 V HA 0.448 4.569 4.120 0.001 0.000 0.286 44 V C -0.047 176.090 176.094 0.072 0.000 1.034 44 V CA -0.624 61.728 62.300 0.086 0.000 0.893 44 V CB 1.626 33.486 31.823 0.062 0.000 0.982 44 V HN 0.688 nan 8.190 nan 0.000 0.452 45 I N 4.715 125.301 120.570 0.027 0.000 2.441 45 I HA 0.298 4.468 4.170 0.001 0.000 0.287 45 I C 0.188 176.248 176.117 -0.095 0.000 1.049 45 I CA 0.026 61.265 61.300 -0.102 0.000 1.381 45 I CB 0.637 38.499 38.000 -0.230 0.000 1.409 45 I HN 0.543 nan 8.210 nan 0.000 0.523 46 E N 6.640 126.769 120.200 -0.119 0.000 2.185 46 E HA 0.291 4.641 4.350 0.001 0.000 0.261 46 E C -0.967 175.563 176.600 -0.117 0.000 0.879 46 E CA -0.559 55.794 56.400 -0.079 0.000 0.756 46 E CB 1.532 31.211 29.700 -0.035 0.000 1.152 46 E HN 0.512 nan 8.360 nan 0.000 0.416 47 E N 3.158 123.307 120.200 -0.086 0.000 2.257 47 E HA 0.177 4.527 4.350 0.001 0.000 0.278 47 E C -0.058 176.527 176.600 -0.025 0.000 1.049 47 E CA 0.038 56.400 56.400 -0.065 0.000 0.876 47 E CB 0.671 30.364 29.700 -0.013 0.000 1.035 47 E HN 0.333 nan 8.360 nan 0.000 0.419 48 K N 1.738 122.116 120.400 -0.037 0.000 2.568 48 K HA 0.370 4.691 4.320 0.001 0.000 0.273 48 K C -1.053 175.487 176.600 -0.099 0.000 0.951 48 K CA -1.065 55.197 56.287 -0.041 0.000 0.854 48 K CB 1.420 33.893 32.500 -0.046 0.000 1.424 48 K HN 0.058 nan 8.250 nan 0.000 0.427 49 K N 2.353 122.667 120.400 -0.142 0.000 2.350 49 K HA 0.285 4.605 4.320 0.001 0.000 0.279 49 K C 0.137 176.627 176.600 -0.183 0.000 1.027 49 K CA -0.310 55.824 56.287 -0.255 0.000 0.969 49 K CB 0.361 32.709 32.500 -0.254 0.000 0.954 49 K HN 0.597 nan 8.250 nan 0.000 0.474 50 I N -1.243 119.195 120.570 -0.220 0.000 2.646 50 I HA 0.438 4.609 4.170 0.001 0.000 0.299 50 I C -0.622 175.366 176.117 -0.215 0.000 1.036 50 I CA -1.316 59.877 61.300 -0.179 0.000 1.074 50 I CB 1.901 39.810 38.000 -0.150 0.000 1.258 50 I HN 0.081 nan 8.210 nan 0.000 0.430 51 V N 5.811 125.629 119.914 -0.160 0.000 2.370 51 V HA 0.275 4.395 4.120 0.001 0.000 0.279 51 V C 0.912 176.915 176.094 -0.152 0.000 1.029 51 V CA -0.351 61.855 62.300 -0.158 0.000 0.870 51 V CB 1.319 33.081 31.823 -0.101 0.000 0.984 51 V HN 0.845 nan 8.190 nan 0.000 0.451 52 I N 0.538 120.983 120.570 -0.210 0.000 4.057 52 I HA 0.449 4.619 4.170 0.001 0.000 0.334 52 I C 0.162 176.239 176.117 -0.068 0.000 1.308 52 I CA -0.001 61.193 61.300 -0.177 0.000 1.125 52 I CB 0.550 38.327 38.000 -0.371 0.000 1.034 52 I HN 0.674 nan 8.210 nan 0.000 0.401 53 D N -0.357 120.010 120.400 -0.054 0.000 2.643 53 D HA 0.104 4.745 4.640 0.001 0.000 0.283 53 D C -0.208 176.093 176.300 0.002 0.000 1.242 53 D CA -0.250 53.759 54.000 0.014 0.000 0.863 53 D CB 0.496 41.358 40.800 0.103 0.000 1.382 53 D HN 0.037 nan 8.370 nan 0.000 0.444 54 D N -0.862 119.547 120.400 0.015 0.000 2.349 54 D HA 0.135 4.775 4.640 0.001 0.000 0.224 54 D C 1.232 177.545 176.300 0.021 0.000 1.029 54 D CA 0.453 54.460 54.000 0.011 0.000 0.879 54 D CB -0.289 40.517 40.800 0.010 0.000 0.906 54 D HN 0.447 nan 8.370 nan 0.000 0.528 55 A N -0.023 122.821 122.820 0.041 0.000 2.278 55 A HA 0.544 4.864 4.320 0.001 0.000 0.212 55 A C 1.889 179.496 177.584 0.040 0.000 1.213 55 A CA 0.299 52.370 52.037 0.057 0.000 0.840 55 A CB -0.730 18.337 19.000 0.113 0.000 0.866 55 A HN 0.518 nan 8.150 nan 0.000 0.489 56 G N -0.680 108.123 108.800 0.006 0.000 2.153 56 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 56 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 56 G C 0.364 175.238 174.900 -0.043 0.000 0.994 56 G CA 0.461 45.549 45.100 -0.020 0.000 0.698 56 G HN 0.601 nan 8.290 nan 0.000 0.521 57 T N 1.049 115.568 114.554 -0.058 0.000 2.928 57 T HA 0.403 4.753 4.350 0.001 0.000 0.305 57 T C 0.409 174.971 174.700 -0.231 0.000 1.035 57 T CA 0.583 62.596 62.100 -0.145 0.000 1.145 57 T CB 1.124 69.805 68.868 -0.311 0.000 0.963 57 T HN 0.475 nan 8.240 nan 0.000 0.545 58 E N 1.297 121.369 120.200 -0.214 0.000 2.207 58 E HA 0.601 4.951 4.350 0.001 0.000 0.270 58 E C -0.973 175.436 176.600 -0.320 0.000 0.927 58 E CA -0.849 55.400 56.400 -0.251 0.000 0.799 58 E CB 1.981 31.570 29.700 -0.184 0.000 1.172 58 E HN 0.238 nan 8.360 nan 0.000 0.404 59 V N 2.349 122.012 119.914 -0.418 0.000 2.680 59 V HA 0.134 4.254 4.120 0.001 0.000 0.309 59 V C -0.495 175.378 176.094 -0.369 0.000 1.052 59 V CA -0.813 61.229 62.300 -0.430 0.000 0.908 59 V CB 1.761 33.095 31.823 -0.814 0.000 1.001 59 V HN 0.700 nan 8.190 nan 0.000 0.431 60 H N 3.673 122.661 119.070 -0.137 0.000 3.109 60 H HA 0.387 4.943 4.556 0.001 0.000 0.266 60 H C 0.467 175.693 175.328 -0.170 0.000 1.334 60 H CA 0.160 56.141 56.048 -0.111 0.000 1.456 60 H CB 0.767 30.498 29.762 -0.052 0.000 1.587 60 H HN 0.775 nan 8.280 nan 0.000 0.500 61 A N 4.088 126.831 122.820 -0.129 0.000 2.371 61 A HA 0.397 4.717 4.320 0.001 0.000 0.257 61 A C 0.441 177.929 177.584 -0.161 0.000 1.089 61 A CA -0.315 51.650 52.037 -0.120 0.000 0.794 61 A CB 0.392 19.337 19.000 -0.092 0.000 1.029 61 A HN 0.714 nan 8.150 nan 0.000 0.488 62 M N 2.236 121.701 119.600 -0.224 0.000 2.018 62 M HA 0.468 4.948 4.480 0.001 0.000 0.311 62 M C -0.289 175.794 176.300 -0.363 0.000 0.928 62 M CA 0.052 55.139 55.300 -0.355 0.000 0.911 62 M CB 1.676 33.982 32.600 -0.490 0.000 1.447 62 M HN 0.712 nan 8.290 nan 0.000 0.407 63 A N 3.184 125.820 122.820 -0.306 0.000 2.310 63 A HA 0.751 5.071 4.320 0.001 0.000 0.304 63 A C -0.864 176.636 177.584 -0.141 0.000 1.231 63 A CA -0.534 51.402 52.037 -0.168 0.000 0.799 63 A CB 0.334 19.295 19.000 -0.064 0.000 1.162 63 A HN 0.665 nan 8.150 nan 0.000 0.486 64 F N 2.172 122.116 119.950 -0.010 0.000 2.602 64 F HA 0.094 4.621 4.527 0.001 0.000 0.385 64 F C 1.466 177.297 175.800 0.052 0.000 1.063 64 F CA 1.436 59.456 58.000 0.033 0.000 1.233 64 F CB 0.083 39.164 39.000 0.134 0.000 1.067 64 F HN 0.847 nan 8.300 nan 0.000 0.564 65 N N 1.853 120.687 118.700 0.223 0.000 2.753 65 N HA -0.220 4.521 4.740 0.001 0.000 0.251 65 N C 0.977 176.552 175.510 0.108 0.000 1.097 65 N CA 1.345 54.489 53.050 0.155 0.000 0.786 65 N CB -1.096 37.498 38.487 0.177 0.000 1.137 65 N HN 1.145 nan 8.380 nan 0.000 0.566 66 G N -2.418 106.426 108.800 0.073 0.000 2.162 66 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 66 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 66 G C 0.139 175.067 174.900 0.047 0.000 0.976 66 G CA 1.456 46.580 45.100 0.041 0.000 0.655 66 G HN 1.358 nan 8.290 nan 0.000 0.533 67 T N -2.850 111.751 114.554 0.079 0.000 2.924 67 T HA 0.729 5.079 4.350 0.001 0.000 0.291 67 T C -0.653 174.093 174.700 0.078 0.000 1.045 67 T CA -0.520 61.625 62.100 0.075 0.000 1.015 67 T CB 3.021 71.945 68.868 0.095 0.000 1.103 67 T HN 0.826 nan 8.240 nan 0.000 0.496 68 V N 3.762 123.708 119.914 0.054 0.000 2.376 68 V HA 0.476 4.596 4.120 0.001 0.000 0.287 68 V C -2.106 173.986 176.094 -0.004 0.000 1.015 68 V CA -1.858 60.469 62.300 0.046 0.000 0.834 68 V CB 1.374 33.245 31.823 0.081 0.000 1.001 68 V HN 0.843 nan 8.190 nan 0.000 0.428 69 P HA 0.213 nan 4.420 nan 0.000 0.275 69 P C 0.399 177.770 177.300 0.118 0.000 1.266 69 P CA 0.035 63.139 63.100 0.008 0.000 0.793 69 P CB 0.892 32.554 31.700 -0.064 0.000 1.074 70 G N 0.644 109.559 108.800 0.192 0.000 2.664 70 G HA2 0.270 4.230 3.960 0.001 0.000 0.242 70 G HA3 0.270 4.230 3.960 0.001 0.000 0.242 70 G C -2.275 172.812 174.900 0.312 0.000 1.225 70 G CA -0.813 44.469 45.100 0.304 0.000 0.849 70 G HN 0.422 nan 8.290 nan 0.000 0.581 71 P HA 0.147 nan 4.420 nan 0.000 0.274 71 P C -0.391 177.044 177.300 0.226 0.000 1.237 71 P CA -0.630 62.640 63.100 0.282 0.000 0.793 71 P CB 1.133 32.968 31.700 0.225 0.000 0.977 72 L N 2.544 123.852 121.223 0.141 0.000 2.319 72 L HA 0.251 4.592 4.340 0.001 0.000 0.280 72 L C 0.230 177.129 176.870 0.049 0.000 1.099 72 L CA 0.263 55.059 54.840 -0.073 0.000 0.828 72 L CB -0.239 41.682 42.059 -0.228 0.000 1.150 72 L HN 0.288 nan 8.230 nan 0.000 0.442 73 M N 5.122 124.684 119.600 -0.063 0.000 2.238 73 M HA 0.456 4.937 4.480 0.001 0.000 0.350 73 M C -0.984 175.326 176.300 0.017 0.000 1.138 73 M CA -0.656 54.520 55.300 -0.205 0.000 1.040 73 M CB 1.716 33.801 32.600 -0.858 0.000 1.639 73 M HN 0.263 nan 8.290 nan 0.000 0.451 74 V N 4.439 124.573 119.914 0.367 0.000 2.444 74 V HA 0.678 4.798 4.120 0.001 0.000 0.294 74 V C -0.206 176.036 176.094 0.246 0.000 1.022 74 V CA -0.713 61.651 62.300 0.106 0.000 0.850 74 V CB 1.585 33.224 31.823 -0.306 0.000 0.992 74 V HN 0.764 nan 8.190 nan 0.000 0.426 75 V N 1.940 121.897 119.914 0.071 0.000 3.156 75 V HA 0.752 4.872 4.120 0.001 0.000 0.311 75 V C -0.946 175.068 176.094 -0.134 0.000 1.208 75 V CA -0.862 61.481 62.300 0.072 0.000 1.063 75 V CB 2.276 34.140 31.823 0.069 0.000 1.098 75 V HN 0.818 nan 8.190 nan 0.000 0.452 76 H N -0.275 118.828 119.070 0.055 0.000 2.616 76 H HA 0.552 5.108 4.556 0.000 0.000 0.353 76 H C -0.185 175.147 175.328 0.007 0.000 1.170 76 H CA -0.283 55.792 56.048 0.044 0.000 1.212 76 H CB 1.265 31.049 29.762 0.037 0.000 1.653 76 H HN 0.897 nan 8.280 nan 0.000 0.537 77 Q N 1.375 121.253 119.800 0.129 0.000 2.283 77 Q HA -0.110 4.230 4.340 0.001 0.000 0.301 77 Q C -0.360 175.642 176.000 0.004 0.000 1.063 77 Q CA 0.632 56.469 55.803 0.055 0.000 0.952 77 Q CB 0.134 28.917 28.738 0.075 0.000 1.166 77 Q HN 0.728 nan 8.270 nan 0.000 0.381 78 D N 1.653 122.001 120.400 -0.087 0.000 3.006 78 D HA -0.168 4.472 4.640 0.001 0.000 0.205 78 D C -0.814 175.345 176.300 -0.236 0.000 1.075 78 D CA 1.136 55.031 54.000 -0.175 0.000 1.000 78 D CB -0.606 40.140 40.800 -0.091 0.000 1.097 78 D HN 0.616 nan 8.370 nan 0.000 0.426 79 D N -0.612 119.694 120.400 -0.157 0.000 2.363 79 D HA 0.180 4.820 4.640 0.001 0.000 0.240 79 D C 0.491 176.548 176.300 -0.404 0.000 1.236 79 D CA 0.363 54.281 54.000 -0.137 0.000 0.927 79 D CB 0.217 41.004 40.800 -0.021 0.000 1.150 79 D HN 0.075 nan 8.370 nan 0.000 0.458 80 Y N -0.066 120.140 120.300 -0.155 0.000 2.360 80 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 80 Y C 0.258 175.960 175.900 -0.330 0.000 1.039 80 Y CA -0.795 57.147 58.100 -0.264 0.000 1.109 80 Y CB 1.203 39.553 38.460 -0.184 0.000 1.201 80 Y HN 0.110 nan 8.280 nan 0.000 0.458 81 L N 3.563 124.477 121.223 -0.514 0.000 2.272 81 L HA 0.454 4.794 4.340 0.001 0.000 0.289 81 L C -0.566 176.091 176.870 -0.355 0.000 1.032 81 L CA -0.368 54.185 54.840 -0.478 0.000 0.810 81 L CB 0.891 42.397 42.059 -0.922 0.000 1.205 81 L HN 0.727 nan 8.230 nan 0.000 0.422 82 E N 5.111 125.252 120.200 -0.099 0.000 2.141 82 E HA 0.294 4.645 4.350 0.001 0.000 0.259 82 E C -1.562 175.068 176.600 0.050 0.000 0.883 82 E CA -0.777 55.599 56.400 -0.040 0.000 0.744 82 E CB 1.442 31.116 29.700 -0.044 0.000 1.150 82 E HN 0.501 nan 8.360 nan 0.000 0.420 83 L N 4.095 125.362 121.223 0.074 0.000 2.282 83 L HA 0.442 4.783 4.340 0.001 0.000 0.288 83 L C -0.721 176.213 176.870 0.108 0.000 1.033 83 L CA -0.022 54.899 54.840 0.134 0.000 0.807 83 L CB 1.780 43.952 42.059 0.188 0.000 1.209 83 L HN 0.362 nan 8.230 nan 0.000 0.423 84 T N 6.536 121.147 114.554 0.096 0.000 2.728 84 T HA 0.446 4.797 4.350 0.001 0.000 0.296 84 T C -0.577 174.180 174.700 0.094 0.000 0.940 84 T CA -0.053 62.096 62.100 0.080 0.000 1.013 84 T CB 0.440 69.343 68.868 0.059 0.000 0.912 84 T HN 0.446 nan 8.240 nan 0.000 0.484 85 L N 5.709 126.993 121.223 0.101 0.000 2.313 85 L HA 0.670 5.011 4.340 0.001 0.000 0.283 85 L C -1.080 175.855 176.870 0.108 0.000 1.013 85 L CA -0.520 54.392 54.840 0.120 0.000 0.816 85 L CB 0.839 42.985 42.059 0.146 0.000 1.236 85 L HN 0.596 nan 8.230 nan 0.000 0.419 86 I N 4.511 125.144 120.570 0.105 0.000 2.436 86 I HA 0.380 4.550 4.170 0.001 0.000 0.289 86 I C -0.609 175.560 176.117 0.087 0.000 1.010 86 I CA -0.593 60.758 61.300 0.085 0.000 1.098 86 I CB 1.804 39.846 38.000 0.069 0.000 1.266 86 I HN 0.543 nan 8.210 nan 0.000 0.434 87 N N 8.364 127.116 118.700 0.088 0.000 2.621 87 N HA 0.420 5.160 4.740 0.001 0.000 0.237 87 N C -2.723 172.832 175.510 0.074 0.000 0.997 87 N CA -2.172 50.937 53.050 0.099 0.000 0.918 87 N CB 1.151 39.722 38.487 0.140 0.000 1.122 87 N HN 0.130 nan 8.380 nan 0.000 0.510 88 P HA 0.066 nan 4.420 nan 0.000 0.270 88 P C 0.424 177.750 177.300 0.044 0.000 1.223 88 P CA 0.026 63.153 63.100 0.045 0.000 0.785 88 P CB 0.564 32.285 31.700 0.036 0.000 0.923 89 E N -0.215 120.006 120.200 0.035 0.000 2.333 89 E HA -0.171 4.179 4.350 0.001 0.000 0.198 89 E C 0.984 177.602 176.600 0.029 0.000 1.007 89 E CA 1.457 57.875 56.400 0.030 0.000 0.845 89 E CB -1.042 28.673 29.700 0.024 0.000 0.766 89 E HN 0.471 nan 8.360 nan 0.000 0.507 90 T N -1.530 113.042 114.554 0.029 0.000 3.035 90 T HA -0.046 4.305 4.350 0.001 0.000 0.268 90 T C 0.813 175.532 174.700 0.032 0.000 1.109 90 T CA 0.205 62.321 62.100 0.028 0.000 1.119 90 T CB -0.279 68.603 68.868 0.025 0.000 0.900 90 T HN -0.011 nan 8.240 nan 0.000 0.503 91 N N 1.960 120.685 118.700 0.041 0.000 2.424 91 N HA 0.264 5.005 4.740 0.001 0.000 0.257 91 N C 1.421 176.957 175.510 0.043 0.000 1.250 91 N CA 0.522 53.605 53.050 0.055 0.000 0.946 91 N CB 1.406 39.952 38.487 0.098 0.000 1.175 91 N HN 0.486 nan 8.380 nan 0.000 0.477 92 T N -2.821 111.756 114.554 0.038 0.000 2.990 92 T HA 0.321 4.672 4.350 0.001 0.000 0.249 92 T C 0.726 175.419 174.700 -0.012 0.000 1.039 92 T CA 0.122 62.231 62.100 0.015 0.000 1.036 92 T CB 0.078 68.956 68.868 0.018 0.000 0.994 92 T HN 0.214 nan 8.240 nan 0.000 0.489 93 L N 1.688 122.879 121.223 -0.053 0.000 2.330 93 L HA 0.588 4.928 4.340 0.001 0.000 0.271 93 L C 0.236 176.905 176.870 -0.335 0.000 1.013 93 L CA -1.369 53.367 54.840 -0.172 0.000 0.816 93 L CB 1.867 43.788 42.059 -0.230 0.000 1.287 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 M N 2.277 121.727 119.600 -0.250 0.000 2.238 94 M HA 0.230 4.710 4.480 0.001 0.000 0.347 94 M C -0.978 175.076 176.300 -0.411 0.000 1.173 94 M CA 0.519 55.685 55.300 -0.223 0.000 1.147 94 M CB 0.164 32.706 32.600 -0.095 0.000 1.547 94 M HN 0.539 nan 8.290 nan 0.000 0.455 95 H N 2.734 121.850 119.070 0.077 0.000 2.949 95 H HA 0.601 5.157 4.556 0.001 0.000 0.356 95 H C -0.879 174.490 175.328 0.067 0.000 1.212 95 H CA -0.690 55.407 56.048 0.081 0.000 1.136 95 H CB 1.791 31.578 29.762 0.041 0.000 1.869 95 H HN 0.783 nan 8.280 nan 0.000 0.556 96 N N 0.302 119.140 118.700 0.229 0.000 3.439 96 N HA 0.399 5.140 4.740 0.001 0.000 0.313 96 N C -1.445 174.198 175.510 0.222 0.000 1.598 96 N CA -0.709 52.447 53.050 0.176 0.000 0.830 96 N CB 1.879 40.425 38.487 0.099 0.000 1.849 96 N HN 0.618 nan 8.380 nan 0.000 0.598 97 I N -0.542 120.099 120.570 0.119 0.000 2.644 97 I HA 0.336 4.506 4.170 0.001 0.000 0.291 97 I C -1.853 174.187 176.117 -0.128 0.000 1.180 97 I CA -0.507 60.789 61.300 -0.007 0.000 1.040 97 I CB 1.870 39.759 38.000 -0.185 0.000 1.255 97 I HN 0.596 nan 8.210 nan 0.000 0.422 98 D N 7.252 127.493 120.400 -0.265 0.000 2.381 98 D HA 0.325 4.966 4.640 0.001 0.000 0.235 98 D C -1.486 174.589 176.300 -0.376 0.000 1.068 98 D CA -0.054 53.783 54.000 -0.271 0.000 0.832 98 D CB 0.829 41.412 40.800 -0.363 0.000 1.101 98 D HN 0.201 nan 8.370 nan 0.000 0.515 99 F N 2.943 122.749 119.950 -0.239 0.000 2.391 99 F HA 0.251 4.779 4.527 0.001 0.000 0.359 99 F C 1.866 177.557 175.800 -0.182 0.000 1.122 99 F CA -0.501 57.338 58.000 -0.267 0.000 1.120 99 F CB 1.088 39.746 39.000 -0.569 0.000 1.142 99 F HN 0.519 nan 8.300 nan 0.000 0.483 100 H N 1.932 121.008 119.070 0.010 0.000 2.518 100 H HA -0.119 4.437 4.556 0.001 0.000 0.289 100 H C 1.924 177.185 175.328 -0.112 0.000 1.051 100 H CA 0.568 56.642 56.048 0.044 0.000 1.280 100 H CB 0.433 30.326 29.762 0.218 0.000 1.380 100 H HN 0.765 nan 8.280 nan 0.000 0.566 101 A N 1.054 123.690 122.820 -0.306 0.000 2.119 101 A HA 0.229 4.550 4.320 0.001 0.000 0.217 101 A C 1.430 178.634 177.584 -0.633 0.000 1.153 101 A CA 0.595 52.026 52.037 -1.011 0.000 0.692 101 A CB -0.060 18.395 19.000 -0.909 0.000 0.799 101 A HN 0.329 nan 8.150 nan 0.000 0.458 102 A N -0.928 121.486 122.820 -0.677 0.000 2.269 102 A HA 0.621 4.941 4.320 0.001 0.000 0.319 102 A C -0.050 177.350 177.584 -0.308 0.000 1.110 102 A CA -0.166 51.423 52.037 -0.746 0.000 0.847 102 A CB 0.486 18.721 19.000 -1.275 0.000 1.161 102 A HN 0.150 nan 8.150 nan 0.000 0.497 103 T N 0.572 115.017 114.554 -0.181 0.000 2.815 103 T HA 0.674 5.024 4.350 0.001 0.000 0.289 103 T C -0.011 174.660 174.700 -0.049 0.000 1.000 103 T CA 0.519 62.570 62.100 -0.083 0.000 0.958 103 T CB 0.870 69.714 68.868 -0.040 0.000 0.944 103 T HN 2.159 nan 8.240 nan 0.000 0.442 104 G N 1.899 110.676 108.800 -0.040 0.000 2.484 104 G HA2 0.435 4.396 3.960 0.001 0.000 0.685 104 G HA3 0.435 4.396 3.960 0.001 0.000 0.685 104 G C 0.123 175.014 174.900 -0.014 0.000 1.294 104 G CA -0.280 44.811 45.100 -0.016 0.000 0.879 104 G HN 1.716 nan 8.290 nan 0.000 0.646 105 A N -0.256 122.564 122.820 0.000 0.000 2.596 105 A HA 0.099 4.419 4.320 0.001 0.000 0.300 105 A C 1.456 179.043 177.584 0.005 0.000 1.495 105 A CA 1.650 53.692 52.037 0.008 0.000 0.769 105 A CB -1.886 17.124 19.000 0.017 0.000 1.047 105 A HN 2.551 nan 8.150 nan 0.000 0.436 106 L N -3.689 117.535 121.223 0.001 0.000 3.634 106 L HA -0.267 4.074 4.340 0.001 0.000 0.423 106 L C 1.594 178.460 176.870 -0.007 0.000 1.253 106 L CA 0.784 55.627 54.840 0.005 0.000 0.885 106 L CB -2.028 40.041 42.059 0.018 0.000 1.789 106 L HN 2.365 nan 8.230 nan 0.000 0.904 107 G N -1.746 107.037 108.800 -0.028 0.000 2.162 107 G HA2 0.026 3.986 3.960 0.001 0.000 0.260 107 G HA3 0.026 3.986 3.960 0.001 0.000 0.260 107 G C 1.144 176.020 174.900 -0.039 0.000 0.976 107 G CA 0.712 45.778 45.100 -0.058 0.000 0.655 107 G HN 1.846 nan 8.290 nan 0.000 0.533 108 G N -1.845 106.953 108.800 -0.004 0.000 2.253 108 G HA2 0.129 4.089 3.960 0.001 0.000 0.209 108 G HA3 0.129 4.089 3.960 0.001 0.000 0.209 108 G C 1.914 176.843 174.900 0.048 0.000 0.997 108 G CA 1.057 46.188 45.100 0.051 0.000 0.640 108 G HN 1.819 nan 8.290 nan 0.000 0.496 109 G N 0.892 109.704 108.800 0.020 0.000 2.432 109 G HA2 0.214 4.175 3.960 0.001 0.000 0.219 109 G HA3 0.214 4.175 3.960 0.001 0.000 0.219 109 G C 1.719 176.639 174.900 0.033 0.000 1.135 109 G CA 1.830 46.945 45.100 0.025 0.000 0.767 109 G HN 1.470 nan 8.290 nan 0.000 0.550 110 G N 0.251 109.068 108.800 0.028 0.000 2.534 110 G HA2 0.044 4.005 3.960 0.001 0.000 0.217 110 G HA3 0.044 4.005 3.960 0.001 0.000 0.217 110 G C 1.448 176.368 174.900 0.032 0.000 1.128 110 G CA 0.284 45.400 45.100 0.027 0.000 0.784 110 G HN 0.447 nan 8.290 nan 0.000 0.542 111 L N 0.685 121.933 121.223 0.042 0.000 2.693 111 L HA 0.204 4.544 4.340 0.001 0.000 0.235 111 L C 1.662 178.567 176.870 0.058 0.000 1.127 111 L CA 0.780 55.649 54.840 0.048 0.000 0.914 111 L CB 0.583 42.674 42.059 0.053 0.000 1.193 111 L HN 0.252 nan 8.230 nan 0.000 0.502 112 T N -5.081 109.512 114.554 0.065 0.000 3.288 112 T HA 0.207 4.557 4.350 0.001 0.000 0.293 112 T C 0.307 175.054 174.700 0.079 0.000 1.008 112 T CA -0.435 61.713 62.100 0.081 0.000 0.929 112 T CB -0.051 68.879 68.868 0.103 0.000 1.152 112 T HN 0.074 nan 8.240 nan 0.000 0.517 113 E N 2.713 122.948 120.200 0.059 0.000 2.159 113 E HA 0.324 4.674 4.350 0.001 0.000 0.272 113 E C -0.027 176.603 176.600 0.049 0.000 1.138 113 E CA -0.187 56.242 56.400 0.049 0.000 0.915 113 E CB 0.305 30.021 29.700 0.027 0.000 1.028 113 E HN 0.703 nan 8.360 nan 0.000 0.423 114 I N 0.608 121.217 120.570 0.064 0.000 2.418 114 I HA 0.374 4.545 4.170 0.001 0.000 0.287 114 I C -0.339 175.806 176.117 0.046 0.000 1.008 114 I CA -1.017 60.320 61.300 0.062 0.000 1.104 114 I CB 1.358 39.409 38.000 0.085 0.000 1.264 114 I HN 0.176 nan 8.210 nan 0.000 0.438 115 N N 6.095 124.811 118.700 0.027 0.000 2.424 115 N HA 0.321 5.062 4.740 0.001 0.000 0.257 115 N C -2.573 172.955 175.510 0.031 0.000 1.250 115 N CA -1.120 51.937 53.050 0.012 0.000 0.946 115 N CB 0.267 38.757 38.487 0.006 0.000 1.175 115 N HN 0.443 nan 8.380 nan 0.000 0.477 116 P HA 0.010 nan 4.420 nan 0.000 0.264 116 P C 0.593 177.913 177.300 0.033 0.000 1.183 116 P CA 0.929 64.053 63.100 0.040 0.000 0.763 116 P CB 0.397 32.115 31.700 0.030 0.000 0.807 117 G N 1.364 110.187 108.800 0.038 0.000 2.176 117 G HA2 -0.207 3.754 3.960 0.001 0.000 0.253 117 G HA3 -0.207 3.754 3.960 0.001 0.000 0.253 117 G C -0.063 174.858 174.900 0.034 0.000 0.979 117 G CA -0.260 44.859 45.100 0.032 0.000 0.641 117 G HN 0.552 nan 8.290 nan 0.000 0.530 118 E N -0.028 120.197 120.200 0.042 0.000 2.263 118 E HA 0.643 4.993 4.350 0.001 0.000 0.264 118 E C 0.059 176.691 176.600 0.054 0.000 0.923 118 E CA -0.800 55.626 56.400 0.043 0.000 0.802 118 E CB 1.642 31.367 29.700 0.041 0.000 1.228 118 E HN 0.483 nan 8.360 nan 0.000 0.417 119 K N -0.290 120.141 120.400 0.051 0.000 2.466 119 K HA 0.717 5.037 4.320 0.001 0.000 0.260 119 K C -1.028 175.607 176.600 0.057 0.000 1.011 119 K CA -0.696 55.626 56.287 0.059 0.000 0.871 119 K CB 2.453 34.984 32.500 0.052 0.000 1.404 119 K HN 0.414 nan 8.250 nan 0.000 0.450 120 T N 0.345 114.938 114.554 0.066 0.000 2.853 120 T HA 0.544 4.895 4.350 0.001 0.000 0.311 120 T C -1.739 173.002 174.700 0.068 0.000 1.307 120 T CA -0.821 61.318 62.100 0.064 0.000 1.019 120 T CB 1.011 69.922 68.868 0.073 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.576 124.182 120.570 0.060 0.000 2.447 121 I HA 0.539 4.710 4.170 0.001 0.000 0.287 121 I C -1.174 174.983 176.117 0.066 0.000 1.023 121 I CA -0.950 60.386 61.300 0.060 0.000 1.083 121 I CB 1.890 39.912 38.000 0.036 0.000 1.245 121 I HN 0.409 nan 8.210 nan 0.000 0.434 122 L N 7.193 128.470 121.223 0.090 0.000 2.341 122 L HA 0.606 4.946 4.340 0.001 0.000 0.278 122 L C -0.610 176.310 176.870 0.084 0.000 1.005 122 L CA -0.194 54.710 54.840 0.107 0.000 0.818 122 L CB 1.573 43.735 42.059 0.171 0.000 1.259 122 L HN 0.587 nan 8.230 nan 0.000 0.418 123 R N 4.551 125.097 120.500 0.075 0.000 2.494 123 R HA 0.654 4.995 4.340 0.001 0.000 0.305 123 R C -1.756 174.623 176.300 0.131 0.000 0.959 123 R CA -0.566 55.556 56.100 0.037 0.000 0.864 123 R CB 1.215 31.519 30.300 0.007 0.000 1.159 123 R HN 0.670 nan 8.270 nan 0.000 0.446 124 F N 0.754 120.677 119.950 -0.045 0.000 2.599 124 F HA 0.514 5.042 4.527 0.000 0.000 0.311 124 F C -1.233 174.527 175.800 -0.067 0.000 1.076 124 F CA -1.255 56.711 58.000 -0.057 0.000 0.937 124 F CB 1.294 40.193 39.000 -0.168 0.000 1.282 124 F HN 0.276 nan 8.300 nan 0.000 0.460 125 K N 2.151 122.572 120.400 0.036 0.000 2.258 125 K HA 0.674 4.995 4.320 0.001 0.000 0.284 125 K C -0.460 176.053 176.600 -0.145 0.000 1.051 125 K CA -0.563 55.518 56.287 -0.344 0.000 0.923 125 K CB 1.221 33.527 32.500 -0.323 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.916 126.556 122.820 -0.300 0.000 3.004 126 A HA 0.080 4.401 4.320 0.001 0.000 0.286 126 A C 1.007 178.529 177.584 -0.104 0.000 1.632 126 A CA -0.362 51.596 52.037 -0.131 0.000 1.339 126 A CB -0.609 18.283 19.000 -0.180 0.000 1.136 126 A HN 0.926 nan 8.150 nan 0.000 0.577 127 T N -1.291 113.221 114.554 -0.069 0.000 3.055 127 T HA 0.092 4.443 4.350 0.001 0.000 0.265 127 T C 0.651 175.355 174.700 0.007 0.000 1.111 127 T CA 0.870 62.943 62.100 -0.045 0.000 1.118 127 T CB -0.139 68.710 68.868 -0.031 0.000 0.909 127 T HN 0.497 nan 8.240 nan 0.000 0.501 128 K N 2.566 122.986 120.400 0.034 0.000 2.376 128 K HA 0.445 4.765 4.320 0.001 0.000 0.257 128 K C -3.051 173.695 176.600 0.244 0.000 0.939 128 K CA -2.450 53.921 56.287 0.140 0.000 0.809 128 K CB 2.253 34.878 32.500 0.210 0.000 1.121 128 K HN 0.083 nan 8.250 nan 0.000 0.425 129 P HA 0.304 nan 4.420 nan 0.000 0.285 129 P C -0.312 177.023 177.300 0.057 0.000 1.259 129 P CA -0.050 63.198 63.100 0.248 0.000 0.794 129 P CB 1.561 33.418 31.700 0.262 0.000 0.940 130 G N 1.175 109.892 108.800 -0.139 0.000 2.337 130 G HA2 0.351 4.312 3.960 0.001 0.000 0.298 130 G HA3 0.351 4.312 3.960 0.001 0.000 0.298 130 G C -1.129 173.379 174.900 -0.655 0.000 1.335 130 G CA -0.421 44.016 45.100 -1.104 0.000 0.875 130 G HN 0.482 nan 8.290 nan 0.000 0.579 131 V N -1.991 117.441 119.914 -0.802 0.000 2.539 131 V HA 0.928 5.049 4.120 0.001 0.000 0.292 131 V C -0.569 175.249 176.094 -0.460 0.000 1.045 131 V CA -0.892 61.204 62.300 -0.340 0.000 0.945 131 V CB 0.884 32.588 31.823 -0.199 0.000 0.993 131 V HN 0.758 nan 8.190 nan 0.000 0.464 132 F N 1.456 121.373 119.950 -0.056 0.000 2.591 132 F HA 0.610 5.137 4.527 0.001 0.000 0.309 132 F C 0.035 175.827 175.800 -0.013 0.000 1.098 132 F CA -1.009 57.000 58.000 0.017 0.000 0.937 132 F CB 2.190 41.235 39.000 0.074 0.000 1.250 132 F HN 0.427 nan 8.300 nan 0.000 0.447 133 V N 2.812 122.804 119.914 0.130 0.000 2.843 133 V HA 0.065 4.185 4.120 0.001 0.000 0.305 133 V C -0.656 175.317 176.094 -0.200 0.000 1.065 133 V CA -0.049 62.176 62.300 -0.125 0.000 1.116 133 V CB 0.531 32.223 31.823 -0.219 0.000 0.968 133 V HN 0.642 nan 8.190 nan 0.000 0.487 134 Y N 2.761 122.900 120.300 -0.269 0.000 2.536 134 Y HA 0.879 5.429 4.550 0.001 0.000 0.347 134 Y C -0.523 175.213 175.900 -0.273 0.000 1.000 134 Y CA -1.427 56.394 58.100 -0.464 0.000 1.051 134 Y CB 1.503 39.499 38.460 -0.774 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.200 118.835 119.070 -0.058 0.000 3.037 135 H HA 0.475 5.031 4.556 0.001 0.000 0.336 135 H C -1.518 173.948 175.328 0.230 0.000 1.323 135 H CA -1.521 54.602 56.048 0.125 0.000 1.159 135 H CB 0.676 30.454 29.762 0.026 0.000 1.882 135 H HN 1.137 nan 8.280 nan 0.000 0.535 136 C N 1.802 121.409 119.300 0.512 0.000 2.657 136 C HA 0.768 5.228 4.460 0.001 0.000 0.404 136 C C 0.714 175.915 174.990 0.350 0.000 1.291 136 C CA 0.715 59.952 59.018 0.365 0.000 2.218 136 C CB -0.935 26.979 27.740 0.290 0.000 2.687 136 C HN 1.028 nan 8.230 nan 0.000 0.634 137 A N 6.084 129.014 122.820 0.183 0.000 3.399 137 A HA 0.502 4.822 4.320 0.001 0.000 0.262 137 A C -2.951 174.646 177.584 0.022 0.000 1.145 137 A CA -0.642 51.483 52.037 0.147 0.000 0.916 137 A CB 0.194 19.316 19.000 0.204 0.000 1.360 137 A HN 0.703 nan 8.150 nan 0.000 0.628 138 P HA 0.365 nan 4.420 nan 0.000 0.276 138 P C -2.711 174.550 177.300 -0.064 0.000 1.243 138 P CA -1.111 61.914 63.100 -0.125 0.000 0.768 138 P CB 0.244 31.761 31.700 -0.305 0.000 0.856 139 P HA -0.016 nan 4.420 nan 0.000 0.261 139 P C 1.162 178.460 177.300 -0.003 0.000 1.173 139 P CA 1.519 64.618 63.100 -0.001 0.000 0.760 139 P CB 0.027 31.728 31.700 0.002 0.000 0.783 140 G N 2.890 111.701 108.800 0.018 0.000 2.225 140 G HA2 -0.304 3.656 3.960 0.001 0.000 0.254 140 G HA3 -0.304 3.656 3.960 0.001 0.000 0.254 140 G C 0.396 175.331 174.900 0.059 0.000 0.988 140 G CA 0.304 45.420 45.100 0.027 0.000 0.625 140 G HN 0.529 nan 8.290 nan 0.000 0.527 141 M N 0.608 120.247 119.600 0.065 0.000 3.470 141 M HA 0.308 4.788 4.480 0.001 0.000 0.454 141 M C 1.522 177.925 176.300 0.171 0.000 1.631 141 M CA -0.288 55.121 55.300 0.182 0.000 0.732 141 M CB 1.227 33.962 32.600 0.225 0.000 1.454 141 M HN 0.003 nan 8.290 nan 0.000 0.521 142 V N 1.873 121.858 119.914 0.117 0.000 2.223 142 V HA -0.126 3.995 4.120 0.001 0.000 0.244 142 V C -0.460 175.730 176.094 0.160 0.000 1.045 142 V CA 2.035 64.403 62.300 0.112 0.000 1.000 142 V CB -1.474 30.413 31.823 0.105 0.000 0.635 142 V HN 0.349 nan 8.190 nan 0.000 0.445 143 P HA -0.192 nan 4.420 nan 0.000 0.218 143 P C 1.433 178.877 177.300 0.240 0.000 1.149 143 P CA 1.579 64.755 63.100 0.126 0.000 0.817 143 P CB -0.182 31.555 31.700 0.061 0.000 0.785 144 W N 1.441 122.827 121.300 0.144 0.000 2.338 144 W HA -0.181 4.480 4.660 0.000 0.000 0.304 144 W C 2.453 179.135 176.519 0.271 0.000 1.212 144 W CA 1.659 59.133 57.345 0.216 0.000 1.264 144 W CB -1.368 28.307 29.460 0.359 0.000 1.142 144 W HN 0.130 nan 8.180 nan 0.000 0.512 145 H N -1.605 117.483 119.070 0.029 0.000 2.357 145 H HA -0.128 4.429 4.556 0.001 0.000 0.301 145 H C 2.172 177.460 175.328 -0.067 0.000 1.082 145 H CA 1.720 57.686 56.048 -0.137 0.000 1.342 145 H CB -0.329 29.428 29.762 -0.009 0.000 1.389 145 H HN -0.018 nan 8.280 nan 0.000 0.511 146 V N 1.298 121.293 119.914 0.136 0.000 2.295 146 V HA -0.197 3.924 4.120 0.001 0.000 0.246 146 V C 2.634 178.750 176.094 0.036 0.000 1.049 146 V CA 1.735 64.066 62.300 0.053 0.000 1.024 146 V CB -0.433 31.358 31.823 -0.054 0.000 0.648 146 V HN 0.401 nan 8.190 nan 0.000 0.447 147 V N -2.735 117.230 119.914 0.086 0.000 3.573 147 V HA 0.129 4.250 4.120 0.001 0.000 0.270 147 V C 1.557 177.791 176.094 0.233 0.000 1.221 147 V CA 1.271 63.666 62.300 0.158 0.000 1.163 147 V CB -0.123 31.873 31.823 0.288 0.000 0.847 147 V HN 0.415 nan 8.190 nan 0.000 0.468 148 S N 1.003 116.749 115.700 0.076 0.000 2.634 148 S HA 0.476 4.947 4.470 0.001 0.000 0.221 148 S C 1.586 176.239 174.600 0.089 0.000 0.952 148 S CA 0.644 58.864 58.200 0.033 0.000 0.930 148 S CB 0.173 63.173 63.200 -0.333 0.000 0.780 148 S HN 1.340 nan 8.310 nan 0.000 0.498 149 G N 1.582 110.439 108.800 0.095 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 0.201 175.105 174.900 0.007 0.000 0.982 149 G CA 0.033 45.166 45.100 0.054 0.000 0.650 149 G HN 0.494 nan 8.290 nan 0.000 0.527 150 M N 1.666 121.253 119.600 -0.022 0.000 3.586 150 M HA 0.419 4.899 4.480 0.001 0.000 0.225 150 M C 0.273 176.724 176.300 0.252 0.000 1.428 150 M CA 0.160 55.435 55.300 -0.040 0.000 1.613 150 M CB -0.623 31.852 32.600 -0.207 0.000 1.063 150 M HN 0.578 nan 8.290 nan 0.000 0.593 151 N N -0.028 118.826 118.700 0.257 0.000 2.859 151 N HA 0.860 5.600 4.740 0.001 0.000 0.250 151 N C -0.855 174.551 175.510 -0.173 0.000 1.341 151 N CA -0.869 52.236 53.050 0.092 0.000 0.881 151 N CB 1.333 39.831 38.487 0.019 0.000 1.516 151 N HN 0.186 nan 8.380 nan 0.000 0.503 152 G N -0.777 107.557 108.800 -0.777 0.000 2.772 152 G HA2 0.901 4.862 3.960 0.001 0.000 0.284 152 G HA3 0.901 4.862 3.960 0.001 0.000 0.284 152 G C -1.786 172.583 174.900 -0.886 0.000 1.217 152 G CA -0.303 44.284 45.100 -0.854 0.000 0.831 152 G HN 1.071 nan 8.290 nan 0.000 0.523 153 A N -0.964 121.435 122.820 -0.701 0.000 2.609 153 A HA 0.820 5.140 4.320 0.001 0.000 0.291 153 A C -0.979 176.570 177.584 -0.058 0.000 1.096 153 A CA -0.212 51.620 52.037 -0.341 0.000 0.684 153 A CB 1.266 20.029 19.000 -0.394 0.000 1.282 153 A HN 1.879 nan 8.150 nan 0.000 0.412 154 I N -1.702 118.922 120.570 0.090 0.000 2.957 154 I HA 0.860 5.030 4.170 0.001 0.000 0.310 154 I C -0.707 175.446 176.117 0.060 0.000 1.063 154 I CA -1.171 60.177 61.300 0.080 0.000 1.033 154 I CB 2.208 40.313 38.000 0.176 0.000 1.230 154 I HN 0.769 nan 8.210 nan 0.000 0.447 155 M N 4.839 124.448 119.600 0.017 0.000 2.190 155 M HA 0.528 5.008 4.480 0.001 0.000 0.312 155 M C -1.851 174.491 176.300 0.070 0.000 0.990 155 M CA -0.684 54.645 55.300 0.047 0.000 0.927 155 M CB 1.747 34.332 32.600 -0.026 0.000 1.571 155 M HN 0.538 nan 8.290 nan 0.000 0.427 156 V N 6.816 126.831 119.914 0.169 0.000 2.288 156 V HA 0.327 4.448 4.120 0.001 0.000 0.266 156 V C 0.015 176.220 176.094 0.185 0.000 1.048 156 V CA -0.561 61.818 62.300 0.131 0.000 0.842 156 V CB 0.613 32.543 31.823 0.178 0.000 1.064 156 V HN 0.828 nan 8.190 nan 0.000 0.472 157 L N 7.108 128.328 121.223 -0.005 0.000 2.417 157 L HA 0.353 4.693 4.340 0.001 0.000 0.268 157 L C -2.034 174.885 176.870 0.081 0.000 1.158 157 L CA -1.594 53.234 54.840 -0.019 0.000 0.819 157 L CB 1.060 42.960 42.059 -0.264 0.000 1.112 157 L HN 0.371 nan 8.230 nan 0.000 0.458 158 P HA 0.065 nan 4.420 nan 0.000 0.269 158 P C -0.014 177.403 177.300 0.194 0.000 1.209 158 P CA -0.129 63.039 63.100 0.113 0.000 0.776 158 P CB 0.472 32.201 31.700 0.049 0.000 0.876 159 R N 1.474 122.068 120.500 0.157 0.000 2.152 159 R HA -0.117 4.223 4.340 0.001 0.000 0.232 159 R C 0.842 177.185 176.300 0.072 0.000 1.117 159 R CA 1.131 57.304 56.100 0.122 0.000 0.981 159 R CB -0.186 30.134 30.300 0.034 0.000 0.870 159 R HN 0.528 nan 8.270 nan 0.000 0.451 160 E N 0.355 120.601 120.200 0.076 0.000 2.403 160 E HA 0.146 4.496 4.350 0.001 0.000 0.188 160 E C 0.752 177.459 176.600 0.177 0.000 1.056 160 E CA 0.272 56.732 56.400 0.101 0.000 0.892 160 E CB 0.233 29.980 29.700 0.079 0.000 1.049 160 E HN 0.422 nan 8.360 nan 0.000 0.465 161 G N 0.852 109.729 108.800 0.128 0.000 2.750 161 G HA2 -0.288 3.672 3.960 0.001 0.000 0.228 161 G HA3 -0.288 3.672 3.960 0.001 0.000 0.228 161 G C -0.234 174.678 174.900 0.019 0.000 1.367 161 G CA -0.488 44.637 45.100 0.040 0.000 0.871 161 G HN 0.204 nan 8.290 nan 0.000 0.560 162 L N 0.429 121.557 121.223 -0.158 0.000 2.436 162 L HA 0.644 4.985 4.340 0.001 0.000 0.265 162 L C 0.574 177.313 176.870 -0.218 0.000 1.168 162 L CA -0.493 54.212 54.840 -0.226 0.000 0.815 162 L CB 1.020 42.863 42.059 -0.360 0.000 1.109 162 L HN 0.682 nan 8.230 nan 0.000 0.462 163 H N -1.199 117.807 119.070 -0.107 0.000 2.895 163 H HA 0.299 4.856 4.556 0.001 0.000 0.373 163 H C -0.856 174.445 175.328 -0.044 0.000 1.174 163 H CA -1.028 54.968 56.048 -0.086 0.000 1.144 163 H CB 1.317 31.050 29.762 -0.049 0.000 1.793 163 H HN 0.617 nan 8.280 nan 0.000 0.551 164 D N -0.108 120.228 120.400 -0.106 0.000 2.414 164 D HA 0.121 4.762 4.640 0.001 0.000 0.259 164 D C 1.551 177.862 176.300 0.017 0.000 1.269 164 D CA -0.230 53.665 54.000 -0.174 0.000 1.028 164 D CB 0.099 40.693 40.800 -0.343 0.000 1.093 164 D HN 0.648 nan 8.370 nan 0.000 0.545 165 G N -1.304 107.507 108.800 0.018 0.000 2.598 165 G HA2 -0.164 3.796 3.960 0.001 0.000 0.215 165 G HA3 -0.164 3.796 3.960 0.001 0.000 0.215 165 G C 0.893 175.817 174.900 0.040 0.000 1.131 165 G CA 0.235 45.362 45.100 0.046 0.000 0.785 165 G HN 0.413 nan 8.290 nan 0.000 0.539 166 K N -0.417 120.001 120.400 0.030 0.000 2.399 166 K HA 0.398 4.719 4.320 0.001 0.000 0.204 166 K C 1.356 177.976 176.600 0.033 0.000 1.023 166 K CA 0.415 56.717 56.287 0.026 0.000 1.127 166 K CB 0.808 33.319 32.500 0.018 0.000 0.856 166 K HN 0.163 nan 8.250 nan 0.000 0.514 167 G N 1.344 110.179 108.800 0.059 0.000 2.176 167 G HA2 -0.351 3.610 3.960 0.001 0.000 0.253 167 G HA3 -0.351 3.610 3.960 0.001 0.000 0.253 167 G C -0.056 174.963 174.900 0.199 0.000 0.979 167 G CA 0.138 45.301 45.100 0.104 0.000 0.641 167 G HN 0.304 nan 8.290 nan 0.000 0.530 168 K N 1.075 121.516 120.400 0.069 0.000 2.298 168 K HA 0.655 4.976 4.320 0.001 0.000 0.280 168 K C 1.058 177.539 176.600 -0.198 0.000 1.032 168 K CA 0.055 56.328 56.287 -0.024 0.000 0.958 168 K CB 0.523 32.983 32.500 -0.067 0.000 0.978 168 K HN 0.667 nan 8.250 nan 0.000 0.472 169 A N 4.696 127.318 122.820 -0.330 0.000 2.540 169 A HA 0.170 4.491 4.320 0.001 0.000 0.239 169 A C -0.467 176.856 177.584 -0.435 0.000 1.061 169 A CA 0.146 51.832 52.037 -0.586 0.000 0.758 169 A CB -0.096 18.663 19.000 -0.402 0.000 0.991 169 A HN 0.733 nan 8.150 nan 0.000 0.502 170 L N 2.833 123.765 121.223 -0.485 0.000 2.342 170 L HA 0.404 4.745 4.340 0.001 0.000 0.276 170 L C -0.340 176.417 176.870 -0.189 0.000 0.997 170 L CA -0.195 54.348 54.840 -0.495 0.000 0.838 170 L CB 2.039 43.581 42.059 -0.862 0.000 1.224 170 L HN 0.704 nan 8.230 nan 0.000 0.416 171 T N 1.911 116.483 114.554 0.031 0.000 2.815 171 T HA 0.432 4.782 4.350 0.001 0.000 0.289 171 T C -0.600 174.244 174.700 0.241 0.000 1.000 171 T CA -0.456 61.664 62.100 0.033 0.000 0.958 171 T CB 0.569 69.390 68.868 -0.079 0.000 0.944 171 T HN 0.294 nan 8.240 nan 0.000 0.442 172 Y N 0.836 121.282 120.300 0.244 0.000 2.307 172 Y HA 0.526 5.076 4.550 0.000 0.000 0.324 172 Y C 0.727 176.623 175.900 -0.006 0.000 1.238 172 Y CA -1.108 57.020 58.100 0.046 0.000 1.280 172 Y CB 0.587 39.027 38.460 -0.034 0.000 1.248 172 Y HN 0.420 nan 8.280 nan 0.000 0.508 173 D N 1.008 121.484 120.400 0.126 0.000 2.240 173 D HA 0.049 4.690 4.640 0.001 0.000 0.206 173 D C -0.137 176.234 176.300 0.119 0.000 0.963 173 D CA 1.030 55.075 54.000 0.075 0.000 0.863 173 D CB 0.356 41.182 40.800 0.045 0.000 0.973 173 D HN 0.565 nan 8.370 nan 0.000 0.501 174 K N 0.168 120.656 120.400 0.146 0.000 2.477 174 K HA 0.605 4.926 4.320 0.001 0.000 0.255 174 K C -0.994 175.565 176.600 -0.068 0.000 0.952 174 K CA -0.668 55.633 56.287 0.024 0.000 0.826 174 K CB 3.331 35.803 32.500 -0.047 0.000 1.331 174 K HN -0.119 nan 8.250 nan 0.000 0.437 175 I N 1.611 122.037 120.570 -0.241 0.000 2.619 175 I HA 0.443 4.614 4.170 0.001 0.000 0.292 175 I C -1.828 174.047 176.117 -0.402 0.000 1.100 175 I CA -0.751 60.355 61.300 -0.324 0.000 1.043 175 I CB 1.310 39.099 38.000 -0.351 0.000 1.239 175 I HN 0.569 nan 8.210 nan 0.000 0.420 176 Y N 6.075 126.358 120.300 -0.028 0.000 2.499 176 Y HA 0.436 4.987 4.550 0.001 0.000 0.347 176 Y C -1.145 174.757 175.900 0.004 0.000 0.987 176 Y CA -0.599 57.468 58.100 -0.055 0.000 1.044 176 Y CB 1.806 40.185 38.460 -0.134 0.000 1.245 176 Y HN 0.420 nan 8.280 nan 0.000 0.461 177 Y N 2.344 122.658 120.300 0.023 0.000 2.345 177 Y HA 0.667 5.218 4.550 0.001 0.000 0.331 177 Y C -1.496 174.326 175.900 -0.131 0.000 0.959 177 Y CA -1.886 56.186 58.100 -0.047 0.000 1.204 177 Y CB 0.854 39.296 38.460 -0.030 0.000 1.135 177 Y HN 0.354 nan 8.280 nan 0.000 0.477 178 V N 6.501 126.151 119.914 -0.439 0.000 2.318 178 V HA 0.527 4.648 4.120 0.001 0.000 0.271 178 V C 0.556 176.113 176.094 -0.894 0.000 1.030 178 V CA -0.445 61.421 62.300 -0.723 0.000 0.844 178 V CB 1.019 32.391 31.823 -0.751 0.000 1.015 178 V HN 0.994 nan 8.190 nan 0.000 0.460 179 G N 3.543 111.791 108.800 -0.919 0.000 2.319 179 G HA2 0.506 4.466 3.960 0.001 0.000 0.308 179 G HA3 0.506 4.466 3.960 0.001 0.000 0.308 179 G C -0.449 174.287 174.900 -0.273 0.000 1.117 179 G CA -0.304 44.457 45.100 -0.566 0.000 0.903 179 G HN 0.716 nan 8.290 nan 0.000 0.436 180 E N 1.424 121.543 120.200 -0.136 0.000 2.197 180 E HA 0.424 4.775 4.350 0.001 0.000 0.281 180 E C -0.713 175.841 176.600 -0.076 0.000 0.995 180 E CA -0.661 55.779 56.400 0.066 0.000 0.808 180 E CB 1.186 31.062 29.700 0.294 0.000 1.093 180 E HN 0.345 nan 8.360 nan 0.000 0.394 181 Q N 3.467 123.151 119.800 -0.193 0.000 2.321 181 Q HA 0.201 4.542 4.340 0.001 0.000 0.270 181 Q C -1.814 173.887 176.000 -0.498 0.000 1.032 181 Q CA -0.833 54.719 55.803 -0.418 0.000 0.784 181 Q CB 1.351 29.666 28.738 -0.705 0.000 1.264 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 D N 3.307 123.477 120.400 -0.382 0.000 2.280 182 D HA 0.304 4.945 4.640 0.001 0.000 0.243 182 D C -0.777 175.281 176.300 -0.404 0.000 1.129 182 D CA -0.123 53.677 54.000 -0.334 0.000 0.848 182 D CB 0.440 41.167 40.800 -0.121 0.000 1.107 182 D HN 0.201 nan 8.370 nan 0.000 0.471 183 F N 0.949 120.722 119.950 -0.295 0.000 2.507 183 F HA 0.380 4.908 4.527 0.001 0.000 0.327 183 F C -0.375 175.127 175.800 -0.497 0.000 1.068 183 F CA -1.151 56.711 58.000 -0.230 0.000 0.965 183 F CB 1.510 40.392 39.000 -0.196 0.000 1.192 183 F HN 0.201 nan 8.300 nan 0.000 0.476 184 Y N 1.304 121.764 120.300 0.267 0.000 2.662 184 Y HA 0.468 5.019 4.550 0.001 0.000 0.358 184 Y C -0.669 175.331 175.900 0.166 0.000 1.041 184 Y CA -0.890 57.324 58.100 0.191 0.000 1.184 184 Y CB 0.973 39.524 38.460 0.151 0.000 1.114 184 Y HN 0.138 nan 8.280 nan 0.000 0.650 185 V N 3.980 124.026 119.914 0.221 0.000 2.406 185 V HA 0.321 4.441 4.120 0.001 0.000 0.272 185 V C -2.128 174.178 176.094 0.354 0.000 1.043 185 V CA -2.287 60.129 62.300 0.194 0.000 0.915 185 V CB 1.071 32.846 31.823 -0.080 0.000 0.988 185 V HN 0.363 nan 8.190 nan 0.000 0.466 186 P HA 0.255 nan 4.420 nan 0.000 0.267 186 P C -0.425 177.044 177.300 0.281 0.000 1.200 186 P CA 0.026 63.298 63.100 0.287 0.000 0.772 186 P CB 0.567 32.458 31.700 0.319 0.000 0.855 187 R N 1.343 121.931 120.500 0.147 0.000 2.854 187 R HA 0.406 4.746 4.340 0.001 0.000 0.271 187 R C 0.063 176.368 176.300 0.008 0.000 0.996 187 R CA -0.807 55.303 56.100 0.016 0.000 0.961 187 R CB 0.989 31.220 30.300 -0.115 0.000 1.182 187 R HN 0.482 nan 8.270 nan 0.000 0.479 188 D N 0.043 120.425 120.400 -0.030 0.000 2.478 188 D HA 0.013 4.654 4.640 0.001 0.000 0.274 188 D C 0.442 176.721 176.300 -0.034 0.000 1.234 188 D CA -0.385 53.599 54.000 -0.026 0.000 1.069 188 D CB 0.511 41.289 40.800 -0.036 0.000 1.113 188 D HN 0.325 nan 8.370 nan 0.000 0.571 189 E N -0.650 119.534 120.200 -0.027 0.000 2.268 189 E HA -0.111 4.239 4.350 0.001 0.000 0.195 189 E C 0.766 177.344 176.600 -0.035 0.000 0.995 189 E CA 0.708 57.093 56.400 -0.025 0.000 0.836 189 E CB -0.602 29.087 29.700 -0.018 0.000 0.763 189 E HN 0.541 nan 8.360 nan 0.000 0.491 190 N N -0.300 118.374 118.700 -0.044 0.000 2.336 190 N HA 0.115 4.856 4.740 0.001 0.000 0.189 190 N C 0.855 176.321 175.510 -0.074 0.000 1.113 190 N CA 0.405 53.426 53.050 -0.050 0.000 0.858 190 N CB 0.870 39.331 38.487 -0.043 0.000 0.970 190 N HN 0.199 nan 8.380 nan 0.000 0.471 191 G N 0.908 109.650 108.800 -0.097 0.000 2.157 191 G HA2 -0.294 3.666 3.960 0.001 0.000 0.248 191 G HA3 -0.294 3.666 3.960 0.001 0.000 0.248 191 G C -0.071 174.679 174.900 -0.249 0.000 0.979 191 G CA -0.155 44.852 45.100 -0.156 0.000 0.650 191 G HN 0.234 nan 8.290 nan 0.000 0.529 192 K N -0.010 120.282 120.400 -0.181 0.000 2.218 192 K HA 0.414 4.735 4.320 0.001 0.000 0.276 192 K C -0.027 176.466 176.600 -0.179 0.000 1.022 192 K CA -0.592 55.590 56.287 -0.176 0.000 0.946 192 K CB 0.772 33.229 32.500 -0.071 0.000 1.000 192 K HN 0.260 nan 8.250 nan 0.000 0.468 193 Y N 2.051 122.362 120.300 0.018 0.000 2.511 193 Y HA -0.034 4.517 4.550 0.001 0.000 0.332 193 Y C 0.832 176.724 175.900 -0.013 0.000 1.177 193 Y CA 0.192 58.309 58.100 0.027 0.000 1.422 193 Y CB 0.435 38.921 38.460 0.043 0.000 1.271 193 Y HN 0.253 nan 8.280 nan 0.000 0.550 194 K N 4.016 124.504 120.400 0.147 0.000 2.185 194 K HA 0.327 4.647 4.320 0.001 0.000 0.271 194 K C -0.555 175.972 176.600 -0.123 0.000 1.013 194 K CA -0.709 55.537 56.287 -0.069 0.000 0.943 194 K CB 0.872 33.276 32.500 -0.160 0.000 0.998 194 K HN 0.525 nan 8.250 nan 0.000 0.468 195 K N 1.813 122.039 120.400 -0.291 0.000 2.267 195 K HA 0.438 4.758 4.320 0.001 0.000 0.246 195 K C -1.146 175.206 176.600 -0.412 0.000 0.954 195 K CA -0.787 55.393 56.287 -0.178 0.000 0.824 195 K CB 1.335 33.795 32.500 -0.067 0.000 1.167 195 K HN 0.397 nan 8.250 nan 0.000 0.431 196 Y N -0.266 120.132 120.300 0.163 0.000 2.588 196 Y HA 0.209 4.760 4.550 0.001 0.000 0.343 196 Y C 0.436 176.482 175.900 0.243 0.000 1.065 196 Y CA -0.898 57.305 58.100 0.171 0.000 1.038 196 Y CB 1.813 40.358 38.460 0.140 0.000 1.297 196 Y HN 0.492 nan 8.280 nan 0.000 0.467 197 E N 0.799 121.170 120.200 0.284 0.000 2.548 197 E HA 0.529 4.880 4.350 0.001 0.000 0.206 197 E C -0.763 175.913 176.600 0.127 0.000 1.005 197 E CA -0.088 56.435 56.400 0.206 0.000 0.951 197 E CB 1.027 30.799 29.700 0.120 0.000 1.035 197 E HN 0.581 nan 8.360 nan 0.000 0.470 198 A N 0.859 123.663 122.820 -0.026 0.000 2.594 198 A HA 0.506 4.827 4.320 0.001 0.000 0.296 198 A C -2.369 174.909 177.584 -0.511 0.000 1.061 198 A CA -1.057 50.876 52.037 -0.174 0.000 0.689 198 A CB 1.319 20.294 19.000 -0.043 0.000 1.280 198 A HN -0.209 nan 8.150 nan 0.000 0.406 199 P HA -0.073 nan 4.420 nan 0.000 0.215 199 P C 1.634 178.972 177.300 0.063 0.000 1.153 199 P CA 2.142 65.065 63.100 -0.294 0.000 0.853 199 P CB 0.064 31.724 31.700 -0.068 0.000 0.788 200 G N 0.128 108.974 108.800 0.077 0.000 2.432 200 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 200 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 200 G C 1.107 175.984 174.900 -0.038 0.000 1.135 200 G CA 0.686 45.825 45.100 0.065 0.000 0.767 200 G HN 0.169 nan 8.290 nan 0.000 0.550 201 D N 0.890 121.247 120.400 -0.071 0.000 2.218 201 D HA 0.003 4.643 4.640 0.001 0.000 0.204 201 D C 2.561 178.714 176.300 -0.244 0.000 0.976 201 D CA 1.081 55.050 54.000 -0.052 0.000 0.853 201 D CB -0.165 40.683 40.800 0.080 0.000 0.939 201 D HN 0.362 nan 8.370 nan 0.000 0.481 202 A N -0.641 121.883 122.820 -0.493 0.000 2.178 202 A HA -0.022 4.299 4.320 0.001 0.000 0.211 202 A C 1.843 179.217 177.584 -0.350 0.000 1.157 202 A CA -0.011 51.505 52.037 -0.869 0.000 0.780 202 A CB -0.579 17.910 19.000 -0.851 0.000 0.828 202 A HN 0.272 nan 8.150 nan 0.000 0.476 203 Y N 1.114 121.174 120.300 -0.400 0.000 2.053 203 Y HA -0.304 4.247 4.550 0.001 0.000 0.277 203 Y C 2.278 177.904 175.900 -0.455 0.000 1.159 203 Y CA 2.535 60.225 58.100 -0.684 0.000 1.125 203 Y CB -0.137 37.770 38.460 -0.920 0.000 0.969 203 Y HN 0.445 nan 8.280 nan 0.000 0.492 204 E N -0.268 119.739 120.200 -0.322 0.000 2.077 204 E HA -0.225 4.126 4.350 0.001 0.000 0.193 204 E C 1.785 178.235 176.600 -0.250 0.000 0.989 204 E CA 1.331 57.547 56.400 -0.308 0.000 0.800 204 E CB -0.162 29.481 29.700 -0.096 0.000 0.746 204 E HN 0.563 nan 8.360 nan 0.000 0.452 205 D N -0.112 120.199 120.400 -0.149 0.000 2.117 205 D HA -0.101 4.540 4.640 0.001 0.000 0.197 205 D C 1.946 178.211 176.300 -0.058 0.000 0.987 205 D CA 1.208 55.183 54.000 -0.042 0.000 0.829 205 D CB -0.382 40.476 40.800 0.097 0.000 0.961 205 D HN 0.085 nan 8.370 nan 0.000 0.460 206 T N 0.389 114.868 114.554 -0.124 0.000 2.777 206 T HA -0.068 4.282 4.350 0.001 0.000 0.266 206 T C 2.245 176.871 174.700 -0.124 0.000 1.040 206 T CA 0.525 62.602 62.100 -0.038 0.000 1.141 206 T CB -0.254 68.646 68.868 0.053 0.000 0.868 206 T HN -0.035 nan 8.240 nan 0.000 0.444 207 V N 1.705 121.408 119.914 -0.352 0.000 2.392 207 V HA -0.204 3.916 4.120 0.001 0.000 0.249 207 V C 2.496 178.473 176.094 -0.195 0.000 1.059 207 V CA 1.720 63.806 62.300 -0.356 0.000 1.051 207 V CB -0.539 30.930 31.823 -0.590 0.000 0.658 207 V HN 0.461 nan 8.190 nan 0.000 0.455 208 K N -0.075 120.238 120.400 -0.144 0.000 2.063 208 K HA -0.170 4.151 4.320 0.001 0.000 0.208 208 K C 1.984 178.576 176.600 -0.014 0.000 1.048 208 K CA 1.791 58.038 56.287 -0.067 0.000 0.928 208 K CB -0.150 32.327 32.500 -0.039 0.000 0.713 208 K HN 0.359 nan 8.250 nan 0.000 0.442 209 V N 1.293 121.225 119.914 0.030 0.000 2.379 209 V HA -0.239 3.881 4.120 0.001 0.000 0.245 209 V C 2.340 178.499 176.094 0.110 0.000 1.044 209 V CA 1.799 64.175 62.300 0.126 0.000 1.036 209 V CB -0.407 31.555 31.823 0.232 0.000 0.664 209 V HN 0.368 nan 8.190 nan 0.000 0.453 210 M N -0.340 119.218 119.600 -0.071 0.000 2.106 210 M HA -0.227 4.254 4.480 0.001 0.000 0.259 210 M C 2.354 178.521 176.300 -0.223 0.000 1.068 210 M CA 1.967 57.016 55.300 -0.419 0.000 1.100 210 M CB -0.503 31.845 32.600 -0.420 0.000 1.351 210 M HN 0.177 nan 8.290 nan 0.000 0.404 211 R N -0.294 120.138 120.500 -0.114 0.000 2.237 211 R HA -0.071 4.269 4.340 0.001 0.000 0.219 211 R C 2.154 178.445 176.300 -0.014 0.000 1.080 211 R CA 1.597 57.657 56.100 -0.066 0.000 0.995 211 R CB -0.633 29.631 30.300 -0.059 0.000 0.875 211 R HN 0.540 nan 8.270 nan 0.000 0.462 212 T N -1.403 113.165 114.554 0.024 0.000 3.072 212 T HA 0.019 4.369 4.350 0.001 0.000 0.266 212 T C 1.109 175.860 174.700 0.084 0.000 1.127 212 T CA 0.341 62.477 62.100 0.059 0.000 1.107 212 T CB -0.210 68.712 68.868 0.089 0.000 0.910 212 T HN 0.297 nan 8.240 nan 0.000 0.513 213 L N 0.186 121.465 121.223 0.093 0.000 4.179 213 L HA -0.142 4.199 4.340 0.001 0.000 0.418 213 L C -0.464 176.537 176.870 0.220 0.000 1.168 213 L CA 0.638 55.560 54.840 0.137 0.000 0.972 213 L CB -2.849 39.256 42.059 0.076 0.000 2.005 213 L HN 0.390 nan 8.230 nan 0.000 0.935 214 T N 0.450 115.169 114.554 0.275 0.000 2.934 214 T HA 0.431 4.781 4.350 0.001 0.000 0.328 214 T C -2.209 172.580 174.700 0.149 0.000 1.068 214 T CA -1.064 61.142 62.100 0.177 0.000 1.018 214 T CB 1.798 70.734 68.868 0.112 0.000 1.009 214 T HN -0.055 nan 8.240 nan 0.000 0.471 215 P HA 0.120 nan 4.420 nan 0.000 0.269 215 P C 1.168 178.370 177.300 -0.164 0.000 1.209 215 P CA -0.203 62.609 63.100 -0.479 0.000 0.776 215 P CB 0.690 32.080 31.700 -0.517 0.000 0.876 216 T N -1.199 113.308 114.554 -0.077 0.000 2.985 216 T HA -0.017 4.333 4.350 0.001 0.000 0.266 216 T C 0.251 174.908 174.700 -0.072 0.000 1.076 216 T CA 0.985 63.139 62.100 0.091 0.000 1.135 216 T CB -0.530 68.552 68.868 0.357 0.000 0.890 216 T HN 0.496 nan 8.240 nan 0.000 0.480 217 H N -0.828 118.166 119.070 -0.127 0.000 2.894 217 H HA 0.704 5.261 4.556 0.001 0.000 0.367 217 H C -1.495 173.733 175.328 -0.167 0.000 1.144 217 H CA -0.904 55.081 56.048 -0.105 0.000 1.180 217 H CB 2.250 32.000 29.762 -0.020 0.000 1.758 217 H HN 0.028 nan 8.280 nan 0.000 0.541 218 V N 3.324 123.178 119.914 -0.100 0.000 2.447 218 V HA 0.533 4.654 4.120 0.001 0.000 0.292 218 V C -0.598 175.327 176.094 -0.281 0.000 1.021 218 V CA -0.768 61.410 62.300 -0.203 0.000 0.850 218 V CB 1.389 33.085 31.823 -0.212 0.000 1.005 218 V HN 0.682 nan 8.190 nan 0.000 0.426 219 V N 1.252 120.996 119.914 -0.283 0.000 3.078 219 V HA 0.782 4.902 4.120 0.001 0.000 0.311 219 V C -1.223 174.730 176.094 -0.236 0.000 1.138 219 V CA -0.846 61.273 62.300 -0.301 0.000 1.007 219 V CB 2.434 34.209 31.823 -0.079 0.000 1.045 219 V HN 0.417 nan 8.190 nan 0.000 0.432 220 F N 1.628 121.497 119.950 -0.135 0.000 2.422 220 F HA 0.577 5.104 4.527 0.001 0.000 0.333 220 F C 1.294 176.994 175.800 -0.165 0.000 1.095 220 F CA -0.720 57.173 58.000 -0.178 0.000 1.038 220 F CB 0.633 39.533 39.000 -0.166 0.000 1.156 220 F HN 0.928 nan 8.300 nan 0.000 0.483 221 N N 1.495 120.190 118.700 -0.009 0.000 2.721 221 N HA -0.237 4.503 4.740 0.001 0.000 0.249 221 N C 1.042 176.548 175.510 -0.007 0.000 1.072 221 N CA 0.788 53.802 53.050 -0.059 0.000 0.710 221 N CB -0.696 37.742 38.487 -0.082 0.000 0.993 221 N HN 1.179 nan 8.380 nan 0.000 0.547 222 G N -2.063 106.751 108.800 0.023 0.000 2.179 222 G HA2 -0.060 3.900 3.960 0.001 0.000 0.260 222 G HA3 -0.060 3.900 3.960 0.001 0.000 0.260 222 G C 0.006 174.992 174.900 0.144 0.000 0.977 222 G CA 0.855 46.030 45.100 0.125 0.000 0.641 222 G HN 1.407 nan 8.290 nan 0.000 0.533 223 A N -1.268 121.589 122.820 0.060 0.000 2.605 223 A HA 0.760 5.080 4.320 0.001 0.000 0.294 223 A C -0.151 177.426 177.584 -0.012 0.000 1.062 223 A CA 0.088 52.142 52.037 0.028 0.000 0.682 223 A CB 1.177 20.172 19.000 -0.008 0.000 1.278 223 A HN 1.443 nan 8.150 nan 0.000 0.410 224 V N 1.556 121.465 119.914 -0.008 0.000 2.617 224 V HA 0.370 4.491 4.120 0.001 0.000 0.304 224 V C 1.714 177.774 176.094 -0.057 0.000 1.040 224 V CA 2.002 64.274 62.300 -0.047 0.000 1.149 224 V CB 0.344 32.156 31.823 -0.019 0.000 0.914 224 V HN 2.452 nan 8.190 nan 0.000 0.487 225 G N 3.696 112.443 108.800 -0.089 0.000 2.168 225 G HA2 -0.266 3.694 3.960 0.001 0.000 0.263 225 G HA3 -0.266 3.694 3.960 0.001 0.000 0.263 225 G C 1.008 175.854 174.900 -0.091 0.000 0.977 225 G CA 0.655 45.695 45.100 -0.099 0.000 0.659 225 G HN 1.385 nan 8.290 nan 0.000 0.533 226 A N -0.200 122.581 122.820 -0.065 0.000 1.883 226 A HA 0.200 4.520 4.320 0.001 0.000 0.217 226 A C 1.853 179.389 177.584 -0.081 0.000 1.186 226 A CA 1.588 53.593 52.037 -0.054 0.000 0.624 226 A CB -0.234 18.746 19.000 -0.032 0.000 0.822 226 A HN 0.944 nan 8.150 nan 0.000 0.444 227 L N 1.456 122.622 121.223 -0.094 0.000 2.934 227 L HA 0.194 4.535 4.340 0.001 0.000 0.233 227 L C 0.364 177.116 176.870 -0.197 0.000 1.358 227 L CA -0.029 54.716 54.840 -0.158 0.000 1.233 227 L CB -0.974 40.978 42.059 -0.178 0.000 1.594 227 L HN 0.539 nan 8.230 nan 0.000 0.439 228 T N -4.493 109.950 114.554 -0.185 0.000 2.865 228 T HA 0.761 5.111 4.350 0.001 0.000 0.294 228 T C 0.692 175.349 174.700 -0.071 0.000 1.119 228 T CA 0.037 62.015 62.100 -0.204 0.000 1.007 228 T CB 2.568 71.205 68.868 -0.385 0.000 1.225 228 T HN 0.333 nan 8.240 nan 0.000 0.515 229 G N 2.451 111.257 108.800 0.010 0.000 2.634 229 G HA2 -0.414 3.546 3.960 0.001 0.000 0.318 229 G HA3 -0.414 3.546 3.960 0.001 0.000 0.318 229 G C 0.834 175.746 174.900 0.020 0.000 1.207 229 G CA 1.210 46.330 45.100 0.032 0.000 0.987 229 G HN 1.293 nan 8.290 nan 0.000 0.547 230 D N 0.978 121.388 120.400 0.016 0.000 2.265 230 D HA -0.065 4.575 4.640 0.001 0.000 0.208 230 D C 1.658 177.972 176.300 0.023 0.000 0.977 230 D CA 1.724 55.739 54.000 0.025 0.000 0.871 230 D CB -0.190 40.627 40.800 0.028 0.000 0.925 230 D HN 0.631 nan 8.370 nan 0.000 0.485 231 K N 0.050 120.440 120.400 -0.017 0.000 2.478 231 K HA 0.405 4.725 4.320 0.001 0.000 0.205 231 K C 0.182 176.689 176.600 -0.155 0.000 1.033 231 K CA -0.319 55.932 56.287 -0.060 0.000 1.091 231 K CB 1.443 33.903 32.500 -0.066 0.000 0.844 231 K HN 0.084 nan 8.250 nan 0.000 0.507 232 A N 1.550 124.300 122.820 -0.116 0.000 2.540 232 A HA 0.122 4.443 4.320 0.001 0.000 0.239 232 A C 0.334 177.728 177.584 -0.315 0.000 1.061 232 A CA 0.161 52.097 52.037 -0.170 0.000 0.758 232 A CB -0.035 18.954 19.000 -0.019 0.000 0.991 232 A HN 0.266 nan 8.150 nan 0.000 0.502 233 M N 1.797 121.003 119.600 -0.656 0.000 2.241 233 M HA 0.349 4.829 4.480 0.001 0.000 0.335 233 M C 0.731 176.771 176.300 -0.433 0.000 1.122 233 M CA 0.353 55.062 55.300 -0.985 0.000 1.164 233 M CB 0.971 32.287 32.600 -2.140 0.000 1.459 233 M HN 0.859 nan 8.290 nan 0.000 0.461 234 T N -0.496 114.016 114.554 -0.070 0.000 2.907 234 T HA 0.944 5.294 4.350 0.001 0.000 0.292 234 T C -0.829 173.984 174.700 0.188 0.000 1.043 234 T CA -0.862 61.299 62.100 0.103 0.000 1.003 234 T CB 2.066 71.002 68.868 0.115 0.000 1.084 234 T HN 0.881 nan 8.240 nan 0.000 0.483 235 A N 0.675 123.501 122.820 0.010 0.000 2.557 235 A HA 0.999 5.319 4.320 0.001 0.000 0.292 235 A C -1.246 176.266 177.584 -0.120 0.000 1.139 235 A CA -0.702 51.284 52.037 -0.085 0.000 0.665 235 A CB 0.845 19.628 19.000 -0.362 0.000 1.285 235 A HN 1.809 nan 8.150 nan 0.000 0.433 236 A N -0.515 122.258 122.820 -0.079 0.000 2.454 236 A HA 0.698 5.018 4.320 0.001 0.000 0.302 236 A C -0.458 177.134 177.584 0.014 0.000 1.079 236 A CA -0.499 51.525 52.037 -0.021 0.000 0.731 236 A CB 0.993 20.005 19.000 0.020 0.000 1.299 236 A HN 1.653 nan 8.150 nan 0.000 0.413 237 V N 1.485 121.430 119.914 0.052 0.000 2.644 237 V HA 0.350 4.470 4.120 0.001 0.000 0.305 237 V C 1.644 177.770 176.094 0.053 0.000 1.053 237 V CA 2.261 64.610 62.300 0.082 0.000 1.186 237 V CB 0.198 32.065 31.823 0.073 0.000 0.895 237 V HN 2.167 nan 8.190 nan 0.000 0.490 238 G N 3.539 112.365 108.800 0.043 0.000 2.241 238 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 238 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 238 G C 0.119 175.031 174.900 0.021 0.000 0.998 238 G CA 0.152 45.262 45.100 0.017 0.000 0.621 238 G HN 0.659 nan 8.290 nan 0.000 0.519 239 E N 0.987 121.218 120.200 0.052 0.000 2.354 239 E HA 0.425 4.775 4.350 0.001 0.000 0.269 239 E C -0.019 176.601 176.600 0.034 0.000 1.036 239 E CA -0.088 56.346 56.400 0.056 0.000 0.876 239 E CB 0.613 30.358 29.700 0.075 0.000 1.009 239 E HN 0.307 nan 8.360 nan 0.000 0.416 240 K N 1.854 122.238 120.400 -0.027 0.000 2.240 240 K HA 0.389 4.709 4.320 0.001 0.000 0.271 240 K C -1.000 175.466 176.600 -0.222 0.000 1.018 240 K CA -0.504 55.656 56.287 -0.211 0.000 0.874 240 K CB 1.548 33.947 32.500 -0.167 0.000 1.098 240 K HN 0.149 nan 8.250 nan 0.000 0.458 241 V N 4.160 123.888 119.914 -0.309 0.000 2.588 241 V HA 0.317 4.437 4.120 0.001 0.000 0.304 241 V C -0.927 175.013 176.094 -0.256 0.000 1.042 241 V CA -1.038 61.191 62.300 -0.118 0.000 0.877 241 V CB 1.738 33.679 31.823 0.195 0.000 0.996 241 V HN 0.565 nan 8.190 nan 0.000 0.425 242 L N 6.041 127.127 121.223 -0.229 0.000 2.282 242 L HA 0.623 4.963 4.340 0.001 0.000 0.288 242 L C -0.534 176.323 176.870 -0.022 0.000 1.033 242 L CA 0.223 54.968 54.840 -0.159 0.000 0.807 242 L CB 1.017 42.812 42.059 -0.440 0.000 1.209 242 L HN 0.545 nan 8.230 nan 0.000 0.423 243 I N 6.094 126.727 120.570 0.106 0.000 2.359 243 I HA 0.303 4.474 4.170 0.001 0.000 0.284 243 I C -0.581 175.671 176.117 0.224 0.000 1.018 243 I CA -0.771 60.624 61.300 0.160 0.000 1.173 243 I CB 1.464 39.541 38.000 0.129 0.000 1.326 243 I HN 0.215 nan 8.210 nan 0.000 0.462 244 V N 5.741 125.775 119.914 0.200 0.000 2.498 244 V HA 0.237 4.357 4.120 0.001 0.000 0.279 244 V C -0.377 175.929 176.094 0.354 0.000 1.048 244 V CA -0.335 62.118 62.300 0.254 0.000 0.967 244 V CB 1.087 33.004 31.823 0.158 0.000 0.988 244 V HN 0.642 nan 8.190 nan 0.000 0.473 245 H N 2.647 121.876 119.070 0.265 0.000 2.667 245 H HA 0.654 5.211 4.556 0.001 0.000 0.353 245 H C -0.291 175.153 175.328 0.194 0.000 1.072 245 H CA -0.198 55.981 56.048 0.218 0.000 1.214 245 H CB 1.602 31.515 29.762 0.252 0.000 1.600 245 H HN 0.801 nan 8.280 nan 0.000 0.527 246 S N 4.495 120.372 115.700 0.296 0.000 2.599 246 S HA 0.481 4.951 4.470 0.001 0.000 0.294 246 S C -1.141 173.562 174.600 0.172 0.000 1.094 246 S CA -0.956 57.384 58.200 0.233 0.000 0.931 246 S CB 2.470 65.793 63.200 0.206 0.000 1.093 246 S HN 0.610 nan 8.310 nan 0.000 0.488 247 Q N 0.485 120.349 119.800 0.107 0.000 2.406 247 Q HA 0.496 4.836 4.340 0.001 0.000 0.244 247 Q C 0.025 176.034 176.000 0.015 0.000 0.884 247 Q CA -0.339 55.494 55.803 0.049 0.000 0.813 247 Q CB 1.664 30.431 28.738 0.049 0.000 1.368 247 Q HN 0.975 nan 8.270 nan 0.000 0.439 248 A N 3.125 125.933 122.820 -0.020 0.000 2.167 248 A HA -0.026 4.294 4.320 0.001 0.000 0.214 248 A C 1.185 178.732 177.584 -0.061 0.000 1.151 248 A CA 1.510 53.519 52.037 -0.047 0.000 0.735 248 A CB 0.161 19.100 19.000 -0.102 0.000 0.802 248 A HN 0.619 nan 8.150 nan 0.000 0.467 249 N N -1.786 116.894 118.700 -0.033 0.000 2.266 249 N HA 0.148 4.888 4.740 0.001 0.000 0.217 249 N C 0.142 175.664 175.510 0.020 0.000 1.211 249 N CA 0.037 53.079 53.050 -0.013 0.000 0.881 249 N CB 0.545 39.033 38.487 0.003 0.000 1.153 249 N HN 0.342 nan 8.380 nan 0.000 0.489 250 R N 0.133 120.643 120.500 0.016 0.000 2.643 250 R HA 0.250 4.590 4.340 0.001 0.000 0.269 250 R C -1.545 174.743 176.300 -0.019 0.000 1.037 250 R CA -0.627 55.488 56.100 0.025 0.000 0.894 250 R CB 0.925 31.256 30.300 0.053 0.000 1.238 250 R HN -0.002 nan 8.270 nan 0.000 0.459 251 D N 1.155 121.540 120.400 -0.025 0.000 2.400 251 D HA 0.126 4.766 4.640 0.001 0.000 0.238 251 D C -0.168 176.041 176.300 -0.152 0.000 1.157 251 D CA 0.771 54.683 54.000 -0.145 0.000 0.889 251 D CB 1.470 42.272 40.800 0.003 0.000 1.199 251 D HN 0.428 nan 8.370 nan 0.000 0.436 252 T N -0.473 113.891 114.554 -0.317 0.000 2.841 252 T HA 0.581 4.931 4.350 0.001 0.000 0.296 252 T C -1.434 173.082 174.700 -0.307 0.000 1.166 252 T CA -0.991 60.975 62.100 -0.224 0.000 1.007 252 T CB 1.043 69.826 68.868 -0.142 0.000 1.253 252 T HN 0.508 nan 8.240 nan 0.000 0.511 253 R N 1.950 122.328 120.500 -0.204 0.000 2.629 253 R HA 0.407 4.747 4.340 0.001 0.000 0.275 253 R C -3.207 172.854 176.300 -0.398 0.000 1.719 253 R CA -1.773 54.227 56.100 -0.166 0.000 1.472 253 R CB 0.753 31.092 30.300 0.065 0.000 1.237 253 R HN 0.312 nan 8.270 nan 0.000 0.589 254 P HA 0.078 nan 4.420 nan 0.000 0.271 254 P C -1.108 175.413 177.300 -1.299 0.000 1.218 254 P CA 0.037 62.479 63.100 -1.096 0.000 0.780 254 P CB 0.495 31.448 31.700 -1.245 0.000 0.901 255 H N 1.035 119.475 119.070 -1.050 0.000 3.026 255 H HA 0.485 5.041 4.556 0.001 0.000 0.352 255 H C -1.777 173.358 175.328 -0.321 0.000 1.090 255 H CA -0.846 54.813 56.048 -0.648 0.000 1.268 255 H CB 0.733 30.376 29.762 -0.199 0.000 1.816 255 H HN 0.175 nan 8.280 nan 0.000 0.518 256 L N 6.761 127.761 121.223 -0.371 0.000 2.259 256 L HA 0.412 4.752 4.340 0.001 0.000 0.288 256 L C -0.913 175.910 176.870 -0.078 0.000 1.051 256 L CA -0.161 54.678 54.840 -0.002 0.000 0.824 256 L CB -0.008 42.037 42.059 -0.023 0.000 1.206 256 L HN 0.622 nan 8.230 nan 0.000 0.429 257 I N 6.439 127.177 120.570 0.281 0.000 2.505 257 I HA 0.264 4.435 4.170 0.001 0.000 0.287 257 I C 1.398 177.656 176.117 0.234 0.000 1.104 257 I CA 0.766 62.265 61.300 0.330 0.000 1.387 257 I CB 0.218 38.409 38.000 0.318 0.000 1.404 257 I HN 0.910 nan 8.210 nan 0.000 0.528 258 G N 4.177 113.060 108.800 0.138 0.000 2.194 258 G HA2 -0.169 3.792 3.960 0.001 0.000 0.236 258 G HA3 -0.169 3.792 3.960 0.001 0.000 0.236 258 G C 0.317 175.349 174.900 0.220 0.000 0.987 258 G CA -0.174 44.977 45.100 0.085 0.000 0.635 258 G HN 0.958 nan 8.290 nan 0.000 0.520 259 G N -1.415 107.414 108.800 0.047 0.000 3.262 259 G HA2 0.763 4.723 3.960 0.001 0.000 0.229 259 G HA3 0.763 4.723 3.960 0.001 0.000 0.229 259 G C -0.921 173.506 174.900 -0.789 0.000 1.280 259 G CA -0.197 44.736 45.100 -0.279 0.000 0.951 259 G HN 0.586 nan 8.290 nan 0.000 0.589 260 H N -2.504 116.034 119.070 -0.887 0.000 2.966 260 H HA 0.570 5.126 4.556 0.001 0.000 0.330 260 H C -0.023 175.032 175.328 -0.455 0.000 1.292 260 H CA -0.075 55.717 56.048 -0.426 0.000 1.127 260 H CB 1.777 31.440 29.762 -0.165 0.000 1.863 260 H HN 0.782 nan 8.280 nan 0.000 0.543 261 G N 0.296 109.023 108.800 -0.121 0.000 2.607 261 G HA2 0.147 4.107 3.960 0.001 0.000 0.332 261 G HA3 0.147 4.107 3.960 0.001 0.000 0.332 261 G C -0.185 174.579 174.900 -0.226 0.000 1.046 261 G CA -0.399 44.443 45.100 -0.431 0.000 1.099 261 G HN 0.568 nan 8.290 nan 0.000 0.451 262 D N 1.191 121.565 120.400 -0.044 0.000 2.123 262 D HA -0.069 4.572 4.640 0.001 0.000 0.196 262 D C -0.086 175.813 176.300 -0.668 0.000 0.992 262 D CA 1.587 55.442 54.000 -0.243 0.000 0.833 262 D CB 0.099 40.839 40.800 -0.100 0.000 0.954 262 D HN 0.511 nan 8.370 nan 0.000 0.455 263 Y N -0.902 119.287 120.300 -0.186 0.000 2.373 263 Y HA 0.477 5.027 4.550 0.001 0.000 0.336 263 Y C -0.434 175.131 175.900 -0.558 0.000 0.979 263 Y CA -0.937 56.894 58.100 -0.449 0.000 1.080 263 Y CB 2.319 40.400 38.460 -0.632 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.690 122.300 119.914 -0.506 0.000 2.482 264 V HA 0.201 4.322 4.120 0.001 0.000 0.295 264 V C -0.980 174.906 176.094 -0.347 0.000 1.026 264 V CA -1.165 60.858 62.300 -0.462 0.000 0.856 264 V CB 1.412 32.862 31.823 -0.622 0.000 1.001 264 V HN 0.787 nan 8.190 nan 0.000 0.424 265 W N 4.107 125.416 121.300 0.015 0.000 2.081 265 W HA 0.321 4.982 4.660 0.001 0.000 0.433 265 W C 1.101 177.626 176.519 0.010 0.000 0.876 265 W CA -0.220 57.155 57.345 0.050 0.000 1.631 265 W CB 0.463 30.004 29.460 0.135 0.000 1.757 265 W HN 0.820 nan 8.180 nan 0.000 0.298 266 A N 1.764 124.671 122.820 0.145 0.000 1.969 266 A HA -0.189 4.131 4.320 0.001 0.000 0.218 266 A C 2.122 179.795 177.584 0.147 0.000 1.169 266 A CA 2.179 54.315 52.037 0.164 0.000 0.635 266 A CB -0.591 18.515 19.000 0.177 0.000 0.810 266 A HN 0.472 nan 8.150 nan 0.000 0.445 267 T N -4.353 110.270 114.554 0.117 0.000 3.113 267 T HA 0.346 4.697 4.350 0.001 0.000 0.256 267 T C 1.472 176.148 174.700 -0.040 0.000 1.131 267 T CA 1.173 63.305 62.100 0.052 0.000 1.074 267 T CB -0.189 68.705 68.868 0.043 0.000 0.944 267 T HN 1.693 nan 8.240 nan 0.000 0.516 268 G N 1.349 110.135 108.800 -0.023 0.000 2.162 268 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 268 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 268 G C -0.098 174.464 174.900 -0.563 0.000 0.976 268 G CA 0.141 45.106 45.100 -0.224 0.000 0.655 268 G HN 0.618 nan 8.290 nan 0.000 0.533 269 K N -0.017 120.172 120.400 -0.353 0.000 2.307 269 K HA 0.561 4.881 4.320 0.001 0.000 0.263 269 K C 0.643 177.140 176.600 -0.171 0.000 0.973 269 K CA -1.132 54.912 56.287 -0.405 0.000 0.846 269 K CB 0.828 33.206 32.500 -0.203 0.000 1.100 269 K HN 0.139 nan 8.250 nan 0.000 0.438 270 F N 0.615 120.487 119.950 -0.129 0.000 2.502 270 F HA -0.073 4.454 4.527 0.000 0.000 0.298 270 F C 1.401 177.237 175.800 0.060 0.000 1.111 270 F CA 0.220 58.119 58.000 -0.168 0.000 1.445 270 F CB 0.179 38.986 39.000 -0.321 0.000 1.081 270 F HN 0.410 nan 8.300 nan 0.000 0.558 271 N N -0.388 118.432 118.700 0.200 0.000 2.467 271 N HA -0.011 4.730 4.740 0.001 0.000 0.184 271 N C 0.125 175.730 175.510 0.158 0.000 1.106 271 N CA 0.518 53.664 53.050 0.160 0.000 0.892 271 N CB -0.115 38.435 38.487 0.106 0.000 0.969 271 N HN -0.011 nan 8.380 nan 0.000 0.454 272 T N 3.346 118.013 114.554 0.187 0.000 2.728 272 T HA 0.286 4.637 4.350 0.001 0.000 0.296 272 T C -2.458 172.389 174.700 0.244 0.000 0.940 272 T CA -1.278 60.926 62.100 0.173 0.000 1.013 272 T CB 1.691 70.641 68.868 0.137 0.000 0.912 272 T HN -0.021 nan 8.240 nan 0.000 0.484 273 P HA 0.138 nan 4.420 nan 0.000 0.266 273 P C -2.353 174.954 177.300 0.011 0.000 1.195 273 P CA -1.140 62.033 63.100 0.122 0.000 0.768 273 P CB -0.299 31.439 31.700 0.064 0.000 0.838 274 P HA 0.119 nan 4.420 nan 0.000 0.275 274 P C -0.517 176.631 177.300 -0.254 0.000 1.228 274 P CA -0.025 62.771 63.100 -0.506 0.000 0.786 274 P CB 0.703 31.700 31.700 -1.172 0.000 0.927 275 D N 0.313 120.584 120.400 -0.214 0.000 2.368 275 D HA 0.226 4.866 4.640 0.001 0.000 0.240 275 D C 0.241 176.411 176.300 -0.217 0.000 1.169 275 D CA 0.170 54.079 54.000 -0.151 0.000 0.906 275 D CB 0.728 41.474 40.800 -0.090 0.000 1.187 275 D HN 0.197 nan 8.370 nan 0.000 0.435 276 V N -2.486 117.316 119.914 -0.187 0.000 2.914 276 V HA 0.444 4.564 4.120 0.001 0.000 0.314 276 V C -0.486 175.486 176.094 -0.203 0.000 1.084 276 V CA -0.958 61.177 62.300 -0.275 0.000 0.963 276 V CB 2.100 33.746 31.823 -0.294 0.000 1.025 276 V HN 0.512 nan 8.190 nan 0.000 0.432 277 D N 0.305 120.562 120.400 -0.238 0.000 2.800 277 D HA -0.135 4.506 4.640 0.001 0.000 0.232 277 D C 0.179 176.477 176.300 -0.003 0.000 1.137 277 D CA 1.019 54.936 54.000 -0.139 0.000 0.718 277 D CB -0.687 40.032 40.800 -0.135 0.000 1.084 277 D HN 0.814 nan 8.370 nan 0.000 0.432 278 Q N 0.193 119.992 119.800 -0.003 0.000 2.332 278 Q HA 0.114 4.454 4.340 0.001 0.000 0.263 278 Q C 1.779 177.932 176.000 0.255 0.000 0.979 278 Q CA 0.240 56.115 55.803 0.120 0.000 0.885 278 Q CB 0.992 29.786 28.738 0.093 0.000 1.218 278 Q HN 0.600 nan 8.270 nan 0.000 0.405 279 E N 0.999 121.347 120.200 0.245 0.000 2.075 279 E HA 0.018 4.369 4.350 0.001 0.000 0.190 279 E C -0.309 176.430 176.600 0.232 0.000 0.969 279 E CA 0.619 57.126 56.400 0.179 0.000 0.815 279 E CB 0.370 30.170 29.700 0.168 0.000 0.776 279 E HN 0.365 nan 8.360 nan 0.000 0.457 280 T N 0.979 115.700 114.554 0.278 0.000 2.991 280 T HA 0.395 4.745 4.350 0.001 0.000 0.303 280 T C -1.496 173.362 174.700 0.262 0.000 1.015 280 T CA -0.867 61.309 62.100 0.125 0.000 1.007 280 T CB 0.893 69.787 68.868 0.044 0.000 1.034 280 T HN 0.375 nan 8.240 nan 0.000 0.446 281 W N 2.177 123.516 121.300 0.065 0.000 2.703 281 W HA 0.884 5.544 4.660 0.001 0.000 0.359 281 W C -1.316 175.288 176.519 0.141 0.000 1.168 281 W CA -1.441 55.956 57.345 0.085 0.000 1.177 281 W CB 0.677 30.172 29.460 0.058 0.000 1.434 281 W HN 0.513 nan 8.180 nan 0.000 0.618 282 F N 1.989 122.060 119.950 0.203 0.000 2.557 282 F HA 0.615 5.142 4.527 0.000 0.000 0.316 282 F C -1.276 174.584 175.800 0.100 0.000 1.141 282 F CA -1.696 56.347 58.000 0.070 0.000 0.922 282 F CB 1.015 40.047 39.000 0.054 0.000 1.194 282 F HN 0.261 nan 8.300 nan 0.000 0.443 283 I N 8.427 128.640 120.570 -0.594 0.000 2.410 283 I HA 0.359 4.529 4.170 0.001 0.000 0.286 283 I C -2.330 173.398 176.117 -0.649 0.000 1.009 283 I CA -2.112 58.957 61.300 -0.385 0.000 1.111 283 I CB 2.027 39.930 38.000 -0.162 0.000 1.262 283 I HN 0.365 nan 8.210 nan 0.000 0.443 284 P HA 0.100 nan 4.420 nan 0.000 0.274 284 P C 0.188 177.422 177.300 -0.110 0.000 1.231 284 P CA -0.107 62.850 63.100 -0.238 0.000 0.790 284 P CB 0.727 32.444 31.700 0.027 0.000 0.951 285 G N 0.573 109.337 108.800 -0.059 0.000 2.265 285 G HA2 0.278 4.238 3.960 0.001 0.000 0.240 285 G HA3 0.278 4.238 3.960 0.001 0.000 0.240 285 G C 1.021 175.948 174.900 0.044 0.000 1.270 285 G CA 0.372 45.470 45.100 -0.003 0.000 0.901 285 G HN 0.907 nan 8.290 nan 0.000 0.507 286 G N -0.191 108.653 108.800 0.073 0.000 2.131 286 G HA2 0.279 4.240 3.960 0.001 0.000 0.223 286 G HA3 0.279 4.240 3.960 0.001 0.000 0.223 286 G C 0.317 175.364 174.900 0.244 0.000 0.990 286 G CA 0.702 45.916 45.100 0.191 0.000 0.671 286 G HN 2.122 nan 8.290 nan 0.000 0.521 287 A N -1.256 121.642 122.820 0.130 0.000 2.593 287 A HA 1.108 5.429 4.320 0.001 0.000 0.290 287 A C -0.111 177.516 177.584 0.072 0.000 1.126 287 A CA 0.244 52.349 52.037 0.112 0.000 0.695 287 A CB 1.235 20.269 19.000 0.056 0.000 1.290 287 A HN 2.080 nan 8.150 nan 0.000 0.414 288 A N -0.501 122.343 122.820 0.040 0.000 2.356 288 A HA 0.929 5.249 4.320 0.001 0.000 0.323 288 A C 0.165 177.766 177.584 0.028 0.000 1.119 288 A CA -0.055 52.012 52.037 0.050 0.000 0.790 288 A CB 1.468 20.476 19.000 0.012 0.000 1.273 288 A HN 2.189 nan 8.150 nan 0.000 0.452 289 G N -1.093 107.782 108.800 0.125 0.000 2.733 289 G HA2 0.831 4.791 3.960 0.001 0.000 0.288 289 G HA3 0.831 4.791 3.960 0.001 0.000 0.288 289 G C -0.915 174.132 174.900 0.244 0.000 1.373 289 G CA -0.091 45.107 45.100 0.165 0.000 0.895 289 G HN 1.811 nan 8.290 nan 0.000 0.479 290 A N -1.106 121.895 122.820 0.301 0.000 2.488 290 A HA 0.919 5.240 4.320 0.001 0.000 0.298 290 A C -0.496 177.310 177.584 0.370 0.000 1.044 290 A CA 0.019 52.277 52.037 0.368 0.000 0.693 290 A CB 1.587 20.827 19.000 0.399 0.000 1.272 290 A HN 2.165 nan 8.150 nan 0.000 0.402 291 A N 1.170 124.142 122.820 0.253 0.000 2.371 291 A HA 0.792 5.113 4.320 0.001 0.000 0.311 291 A C -1.362 176.357 177.584 0.224 0.000 1.068 291 A CA -0.395 51.651 52.037 0.015 0.000 0.744 291 A CB 0.843 19.627 19.000 -0.360 0.000 1.239 291 A HN 1.461 nan 8.150 nan 0.000 0.435 292 F N 2.441 122.447 119.950 0.094 0.000 2.444 292 F HA 0.689 5.216 4.527 0.001 0.000 0.342 292 F C -1.208 174.683 175.800 0.151 0.000 1.121 292 F CA -0.579 57.534 58.000 0.188 0.000 0.997 292 F CB 1.368 40.556 39.000 0.313 0.000 1.130 292 F HN 0.601 nan 8.300 nan 0.000 0.454 293 Y N 3.468 123.656 120.300 -0.187 0.000 2.504 293 Y HA 0.472 5.022 4.550 0.001 0.000 0.344 293 Y C -1.064 174.639 175.900 -0.329 0.000 1.023 293 Y CA -1.072 56.889 58.100 -0.232 0.000 1.020 293 Y CB 2.011 40.206 38.460 -0.441 0.000 1.282 293 Y HN 0.521 nan 8.280 nan 0.000 0.454 294 T N 6.986 121.069 114.554 -0.785 0.000 2.743 294 T HA 0.373 4.723 4.350 0.001 0.000 0.292 294 T C -0.623 173.431 174.700 -1.078 0.000 0.972 294 T CA -0.236 61.476 62.100 -0.647 0.000 0.967 294 T CB -0.353 68.352 68.868 -0.271 0.000 0.926 294 T HN 0.367 nan 8.240 nan 0.000 0.459 295 F N 2.389 121.978 119.950 -0.602 0.000 2.529 295 F HA 0.114 4.641 4.527 0.001 0.000 0.365 295 F C 1.811 177.474 175.800 -0.228 0.000 1.102 295 F CA 0.303 58.068 58.000 -0.392 0.000 1.271 295 F CB 0.716 39.600 39.000 -0.193 0.000 1.120 295 F HN 0.594 nan 8.300 nan 0.000 0.579 296 Q N 1.038 120.868 119.800 0.051 0.000 2.185 296 Q HA 0.167 4.508 4.340 0.001 0.000 0.234 296 Q C -0.385 175.636 176.000 0.035 0.000 0.819 296 Q CA 0.038 55.850 55.803 0.015 0.000 0.961 296 Q CB 1.152 29.864 28.738 -0.044 0.000 1.140 296 Q HN 0.571 nan 8.270 nan 0.000 0.492 297 Q N 1.046 120.957 119.800 0.185 0.000 2.359 297 Q HA 0.434 4.774 4.340 0.001 0.000 0.274 297 Q C -2.609 173.601 176.000 0.351 0.000 1.074 297 Q CA -1.872 53.998 55.803 0.112 0.000 0.810 297 Q CB 2.667 31.376 28.738 -0.048 0.000 1.342 297 Q HN -0.019 nan 8.270 nan 0.000 0.427 298 P HA 0.537 nan 4.420 nan 0.000 0.278 298 P C 0.026 177.556 177.300 0.385 0.000 1.266 298 P CA 0.273 63.574 63.100 0.335 0.000 0.807 298 P CB 1.105 32.971 31.700 0.276 0.000 1.094 299 G N -0.536 108.443 108.800 0.298 0.000 2.373 299 G HA2 -0.039 3.922 3.960 0.001 0.000 0.634 299 G HA3 -0.039 3.922 3.960 0.001 0.000 0.634 299 G C -1.211 173.826 174.900 0.229 0.000 1.267 299 G CA -0.768 44.453 45.100 0.203 0.000 1.008 299 G HN 0.484 nan 8.290 nan 0.000 0.497 300 I N 0.775 121.412 120.570 0.111 0.000 2.395 300 I HA 0.489 4.659 4.170 0.001 0.000 0.289 300 I C -0.338 175.835 176.117 0.093 0.000 1.023 300 I CA -0.441 60.936 61.300 0.128 0.000 1.350 300 I CB 0.823 38.819 38.000 -0.006 0.000 1.409 300 I HN 0.409 nan 8.210 nan 0.000 0.507 301 Y N 4.111 124.518 120.300 0.178 0.000 2.509 301 Y HA 0.706 5.256 4.550 0.001 0.000 0.341 301 Y C 0.292 176.350 175.900 0.263 0.000 1.038 301 Y CA -0.980 57.266 58.100 0.244 0.000 1.089 301 Y CB 1.801 40.469 38.460 0.346 0.000 1.241 301 Y HN 0.539 nan 8.280 nan 0.000 0.468 302 A N 1.954 125.025 122.820 0.418 0.000 2.325 302 A HA 0.637 4.957 4.320 0.001 0.000 0.333 302 A C -2.118 175.781 177.584 0.524 0.000 1.155 302 A CA -0.596 51.724 52.037 0.472 0.000 0.814 302 A CB 0.544 19.789 19.000 0.407 0.000 1.206 302 A HN 0.698 nan 8.150 nan 0.000 0.482 303 Y N 2.371 122.902 120.300 0.386 0.000 2.326 303 Y HA 0.533 5.083 4.550 0.001 0.000 0.331 303 Y C -0.473 175.598 175.900 0.286 0.000 0.962 303 Y CA -0.728 57.557 58.100 0.309 0.000 1.167 303 Y CB 1.684 40.363 38.460 0.365 0.000 1.148 303 Y HN 0.892 nan 8.280 nan 0.000 0.463 304 V N 3.113 122.892 119.914 -0.225 0.000 3.078 304 V HA 0.573 4.694 4.120 0.001 0.000 0.311 304 V C -0.970 174.992 176.094 -0.221 0.000 1.138 304 V CA -1.176 61.035 62.300 -0.148 0.000 1.007 304 V CB 1.973 33.615 31.823 -0.302 0.000 1.045 304 V HN 0.833 nan 8.190 nan 0.000 0.432 305 N N 1.624 120.265 118.700 -0.098 0.000 2.442 305 N HA 0.114 4.854 4.740 0.001 0.000 0.265 305 N C 0.316 175.712 175.510 -0.190 0.000 1.138 305 N CA 0.143 53.106 53.050 -0.146 0.000 0.956 305 N CB 0.307 38.734 38.487 -0.101 0.000 1.067 305 N HN 0.952 nan 8.380 nan 0.000 0.474 306 H N 3.118 122.067 119.070 -0.201 0.000 2.592 306 H HA 0.058 4.615 4.556 0.001 0.000 0.291 306 H C -0.310 174.948 175.328 -0.117 0.000 1.052 306 H CA -0.011 55.930 56.048 -0.179 0.000 1.175 306 H CB -0.184 29.445 29.762 -0.222 0.000 1.378 306 H HN 0.527 nan 8.280 nan 0.000 0.576 307 N N 1.483 120.187 118.700 0.006 0.000 2.402 307 N HA -0.020 4.721 4.740 0.001 0.000 0.252 307 N C 1.071 176.541 175.510 -0.067 0.000 1.118 307 N CA -0.143 52.908 53.050 0.003 0.000 0.945 307 N CB 0.407 38.890 38.487 -0.008 0.000 1.147 307 N HN 0.353 nan 8.380 nan 0.000 0.495 308 L N 3.808 125.012 121.223 -0.033 0.000 2.362 308 L HA -0.075 4.266 4.340 0.001 0.000 0.219 308 L C 1.906 178.788 176.870 0.019 0.000 1.134 308 L CA 0.657 55.479 54.840 -0.030 0.000 0.807 308 L CB -0.093 42.002 42.059 0.060 0.000 0.927 308 L HN 0.581 nan 8.230 nan 0.000 0.447 309 I N -0.248 120.320 120.570 -0.004 0.000 2.202 309 I HA -0.241 3.929 4.170 0.001 0.000 0.242 309 I C 2.387 178.461 176.117 -0.071 0.000 1.091 309 I CA 1.266 62.559 61.300 -0.013 0.000 1.368 309 I CB -0.303 37.690 38.000 -0.012 0.000 1.058 309 I HN 0.248 nan 8.210 nan 0.000 0.410 310 E N 1.209 121.346 120.200 -0.105 0.000 2.085 310 E HA -0.238 4.112 4.350 0.001 0.000 0.194 310 E C 2.344 178.784 176.600 -0.267 0.000 0.994 310 E CA 1.410 57.712 56.400 -0.163 0.000 0.801 310 E CB -0.235 29.379 29.700 -0.144 0.000 0.743 310 E HN 0.541 nan 8.360 nan 0.000 0.453 311 A N 0.482 123.091 122.820 -0.352 0.000 1.873 311 A HA -0.105 4.215 4.320 0.001 0.000 0.215 311 A C 1.711 178.902 177.584 -0.656 0.000 1.186 311 A CA 1.215 52.863 52.037 -0.649 0.000 0.616 311 A CB -0.421 17.980 19.000 -0.998 0.000 0.823 311 A HN 0.235 nan 8.150 nan 0.000 0.442 312 F N -1.704 118.172 119.950 -0.124 0.000 2.706 312 F HA 0.216 4.743 4.527 0.001 0.000 0.308 312 F C 2.160 177.909 175.800 -0.085 0.000 1.095 312 F CA -0.006 57.938 58.000 -0.094 0.000 1.244 312 F CB 0.665 39.617 39.000 -0.079 0.000 1.063 312 F HN 0.105 nan 8.300 nan 0.000 0.582 313 E N 0.082 120.301 120.200 0.033 0.000 2.290 313 E HA 0.212 4.563 4.350 0.001 0.000 0.199 313 E C 1.924 178.471 176.600 -0.089 0.000 0.912 313 E CA 0.618 57.008 56.400 -0.018 0.000 0.924 313 E CB 0.381 30.069 29.700 -0.019 0.000 0.901 313 E HN 0.367 nan 8.360 nan 0.000 0.487 314 L N -0.931 120.210 121.223 -0.135 0.000 2.590 314 L HA 0.322 4.662 4.340 0.001 0.000 0.227 314 L C 1.301 178.047 176.870 -0.206 0.000 1.099 314 L CA 0.624 55.351 54.840 -0.189 0.000 0.872 314 L CB 0.589 42.544 42.059 -0.174 0.000 1.088 314 L HN 0.241 nan 8.230 nan 0.000 0.479 315 G N 0.089 108.751 108.800 -0.229 0.000 2.227 315 G HA2 -0.156 3.804 3.960 0.001 0.000 0.168 315 G HA3 -0.156 3.804 3.960 0.001 0.000 0.168 315 G C 0.407 175.038 174.900 -0.448 0.000 1.006 315 G CA -0.157 44.790 45.100 -0.253 0.000 0.684 315 G HN 0.272 nan 8.290 nan 0.000 0.489 316 A N 0.326 122.794 122.820 -0.587 0.000 3.091 316 A HA 0.859 5.179 4.320 0.001 0.000 0.264 316 A C 0.632 177.667 177.584 -0.915 0.000 1.673 316 A CA 1.072 52.484 52.037 -1.041 0.000 1.362 316 A CB -0.633 17.904 19.000 -0.772 0.000 1.137 316 A HN 2.013 nan 8.150 nan 0.000 0.617 317 A N 0.506 122.941 122.820 -0.643 0.000 2.459 317 A HA 0.809 5.129 4.320 0.001 0.000 0.296 317 A C -0.232 177.416 177.584 0.107 0.000 1.039 317 A CA 0.195 52.137 52.037 -0.159 0.000 0.698 317 A CB 1.017 19.855 19.000 -0.271 0.000 1.261 317 A HN 1.703 nan 8.150 nan 0.000 0.405 318 A N 1.686 124.731 122.820 0.375 0.000 2.387 318 A HA 0.907 5.228 4.320 0.001 0.000 0.303 318 A C -0.636 177.138 177.584 0.317 0.000 1.145 318 A CA -0.559 51.613 52.037 0.225 0.000 0.801 318 A CB 0.938 20.077 19.000 0.231 0.000 1.342 318 A HN 0.960 nan 8.150 nan 0.000 0.440 319 H N -1.113 117.997 119.070 0.066 0.000 2.622 319 H HA 0.573 5.129 4.556 0.001 0.000 0.363 319 H C -1.642 173.650 175.328 -0.060 0.000 1.151 319 H CA -0.455 55.662 56.048 0.116 0.000 1.184 319 H CB 1.923 31.742 29.762 0.095 0.000 1.643 319 H HN 0.523 nan 8.280 nan 0.000 0.531 320 F N 1.212 121.292 119.950 0.217 0.000 2.480 320 F HA 0.367 4.894 4.527 0.000 0.000 0.329 320 F C 0.004 175.870 175.800 0.109 0.000 1.091 320 F CA -0.798 57.241 58.000 0.065 0.000 0.972 320 F CB 1.611 40.605 39.000 -0.011 0.000 1.150 320 F HN 0.210 nan 8.300 nan 0.000 0.467 321 K N 2.800 123.312 120.400 0.188 0.000 2.307 321 K HA 0.640 4.960 4.320 0.001 0.000 0.263 321 K C -1.442 175.210 176.600 0.087 0.000 0.973 321 K CA -0.659 55.717 56.287 0.149 0.000 0.846 321 K CB 2.134 34.692 32.500 0.097 0.000 1.100 321 K HN 0.307 nan 8.250 nan 0.000 0.438 322 V N 2.653 122.629 119.914 0.102 0.000 2.487 322 V HA 0.285 4.405 4.120 0.001 0.000 0.298 322 V C 0.268 176.408 176.094 0.078 0.000 1.028 322 V CA -0.873 61.424 62.300 -0.004 0.000 0.860 322 V CB 1.632 33.401 31.823 -0.090 0.000 0.991 322 V HN 0.917 nan 8.190 nan 0.000 0.427 323 T N 1.273 115.855 114.554 0.047 0.000 2.902 323 T HA 0.915 5.265 4.350 0.001 0.000 0.280 323 T C 0.316 175.066 174.700 0.083 0.000 0.992 323 T CA 0.166 62.309 62.100 0.072 0.000 1.015 323 T CB 1.763 70.665 68.868 0.056 0.000 1.044 323 T HN 1.813 nan 8.240 nan 0.000 0.520 324 G N 0.002 108.859 108.800 0.094 0.000 2.331 324 G HA2 0.139 4.099 3.960 0.001 0.000 0.402 324 G HA3 0.139 4.099 3.960 0.001 0.000 0.402 324 G C -1.344 173.631 174.900 0.124 0.000 1.275 324 G CA -0.699 44.458 45.100 0.094 0.000 1.003 324 G HN 0.995 nan 8.290 nan 0.000 0.500 325 E N -0.073 120.195 120.200 0.112 0.000 2.227 325 E HA 0.349 4.699 4.350 0.001 0.000 0.282 325 E C -0.066 176.636 176.600 0.170 0.000 1.015 325 E CA -0.910 55.572 56.400 0.136 0.000 0.823 325 E CB 0.766 30.521 29.700 0.091 0.000 1.081 325 E HN 0.558 nan 8.360 nan 0.000 0.396 326 W N 5.174 126.506 121.300 0.054 0.000 2.210 326 W HA 0.075 4.736 4.660 0.001 0.000 0.330 326 W C -0.524 176.026 176.519 0.052 0.000 1.334 326 W CA -0.166 57.213 57.345 0.057 0.000 1.227 326 W CB 0.808 30.295 29.460 0.045 0.000 1.178 326 W HN 0.495 nan 8.180 nan 0.000 0.560 327 N N 4.584 122.862 118.700 -0.702 0.000 2.546 327 N HA 0.023 4.763 4.740 0.001 0.000 0.238 327 N C 0.339 175.585 175.510 -0.439 0.000 0.984 327 N CA -0.020 52.773 53.050 -0.427 0.000 0.935 327 N CB 0.522 38.804 38.487 -0.342 0.000 1.122 327 N HN 0.386 nan 8.380 nan 0.000 0.510 328 D N 1.509 121.893 120.400 -0.027 0.000 2.312 328 D HA -0.136 4.505 4.640 0.001 0.000 0.211 328 D C 0.794 177.137 176.300 0.071 0.000 0.964 328 D CA 0.622 54.722 54.000 0.166 0.000 0.877 328 D CB 0.469 41.410 40.800 0.235 0.000 0.924 328 D HN 0.620 nan 8.370 nan 0.000 0.515 329 D N 0.938 121.340 120.400 0.003 0.000 2.084 329 D HA -0.105 4.536 4.640 0.001 0.000 0.194 329 D C 2.328 178.618 176.300 -0.016 0.000 0.990 329 D CA 0.707 54.706 54.000 -0.002 0.000 0.826 329 D CB -0.175 40.615 40.800 -0.016 0.000 0.971 329 D HN 0.142 nan 8.370 nan 0.000 0.453 330 L N -1.123 120.056 121.223 -0.073 0.000 2.046 330 L HA -0.010 4.330 4.340 0.001 0.000 0.208 330 L C 1.315 178.174 176.870 -0.020 0.000 1.077 330 L CA 0.644 55.440 54.840 -0.073 0.000 0.747 330 L CB -0.141 41.830 42.059 -0.146 0.000 0.896 330 L HN 0.197 nan 8.230 nan 0.000 0.432 331 M N -1.406 118.198 119.600 0.007 0.000 2.325 331 M HA 0.306 4.786 4.480 0.001 0.000 0.285 331 M C -1.399 175.125 176.300 0.372 0.000 1.119 331 M CA -0.120 55.286 55.300 0.177 0.000 0.959 331 M CB 2.322 35.066 32.600 0.240 0.000 1.737 331 M HN -0.246 nan 8.290 nan 0.000 0.486 332 T N 1.422 116.142 114.554 0.277 0.000 2.923 332 T HA 0.411 4.761 4.350 0.001 0.000 0.311 332 T C -1.464 173.320 174.700 0.140 0.000 1.183 332 T CA -0.371 61.885 62.100 0.261 0.000 1.020 332 T CB 1.936 70.929 68.868 0.208 0.000 1.165 332 T HN 0.655 nan 8.240 nan 0.000 0.482 333 S N 3.047 118.792 115.700 0.076 0.000 2.411 333 S HA 0.277 4.748 4.470 0.001 0.000 0.304 333 S C 1.435 176.050 174.600 0.026 0.000 1.098 333 S CA -0.651 57.566 58.200 0.027 0.000 1.068 333 S CB -0.221 62.963 63.200 -0.026 0.000 1.032 333 S HN 0.539 nan 8.310 nan 0.000 0.511 334 V N 5.078 125.012 119.914 0.033 0.000 2.427 334 V HA 0.047 4.168 4.120 0.001 0.000 0.248 334 V C 0.702 176.805 176.094 0.014 0.000 1.051 334 V CA 1.152 63.468 62.300 0.027 0.000 1.048 334 V CB -0.427 31.413 31.823 0.030 0.000 0.666 334 V HN 0.731 nan 8.190 nan 0.000 0.456 335 L N 0.172 121.400 121.223 0.009 0.000 2.446 335 L HA 0.762 5.102 4.340 0.001 0.000 0.268 335 L C -0.043 176.824 176.870 -0.006 0.000 0.975 335 L CA -0.444 54.396 54.840 0.001 0.000 0.848 335 L CB 1.022 43.083 42.059 0.003 0.000 1.225 335 L HN 0.037 nan 8.230 nan 0.000 0.410 336 A N 5.684 128.496 122.820 -0.015 0.000 2.425 336 A HA 0.574 4.895 4.320 0.001 0.000 0.242 336 A C -2.202 175.371 177.584 -0.019 0.000 1.077 336 A CA -0.898 51.125 52.037 -0.024 0.000 0.781 336 A CB -0.753 18.227 19.000 -0.033 0.000 1.020 336 A HN 0.666 nan 8.150 nan 0.000 0.494 337 P HA 0.064 nan 4.420 nan 0.000 0.257 337 P C -0.360 176.930 177.300 -0.017 0.000 1.162 337 P CA 1.086 64.174 63.100 -0.019 0.000 0.762 337 P CB 0.187 31.873 31.700 -0.023 0.000 0.753 338 S N 1.308 117.000 115.700 -0.013 0.000 2.567 338 S HA 0.679 5.149 4.470 0.001 0.000 0.270 338 S C 0.118 174.712 174.600 -0.010 0.000 1.152 338 S CA -0.710 57.483 58.200 -0.012 0.000 0.835 338 S CB 1.015 64.208 63.200 -0.011 0.000 1.115 338 S HN 0.496 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 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