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 2h26_1_A DATA FIRST_RESID 4 DATA SEQUENCE FQGPTSFHVI QTSSFTNSTW AQTQGSGWLD DLQIHGWDSD SGTAIFLKPW DATA SEQUENCE SKGNFSDKEV AELEEIFRVY IFGFAREVQD FAGDFQMKYP FEIQGIAGcE DATA SEQUENCE LHSGGAIVSF LRGALGGLDF LSVKNAScVP SPEGGSRAQK FcALIIQYQG DATA SEQUENCE IMETVRILLY ETcPRYLLGV LNAGKADLQR QVKPEAWLSS GPSPGPGRLQ DATA SEQUENCE LVcHVSGFYP KPVWVMWMRG EQEQQGTQLG DILPNANWTW YLRATLDVAD DATA SEQUENCE GEAAGLScRV KHSSLEGQDI ILYWRNPIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXX??? DATA SEQUENCE ?? 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.795 175.800 -0.009 0.000 0.967 4 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 4 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 5 Q N 1.324 121.185 119.800 0.102 0.000 2.169 5 Q HA 0.719 5.096 4.340 0.061 0.000 0.234 5 Q C 0.318 176.379 176.000 0.102 0.000 0.980 5 Q CA -0.409 55.392 55.803 -0.003 0.000 0.941 5 Q CB 1.575 30.317 28.738 0.007 0.000 1.199 5 Q HN 1.490 nan 8.270 nan 0.000 0.496 6 G N 0.324 109.142 108.800 0.029 0.000 2.725 6 G HA2 -0.169 3.828 3.960 0.061 0.000 0.220 6 G HA3 -0.169 3.828 3.960 0.061 0.000 0.220 6 G C -2.697 172.258 174.900 0.092 0.000 1.357 6 G CA -1.151 44.014 45.100 0.109 0.000 0.866 6 G HN 0.462 nan 8.290 nan 0.000 0.548 7 P HA 0.312 nan 4.420 nan 0.000 0.269 7 P C 0.836 178.245 177.300 0.181 0.000 1.215 7 P CA 0.998 64.181 63.100 0.139 0.000 0.780 7 P CB 0.579 32.383 31.700 0.173 0.000 0.898 8 T N -3.753 110.874 114.554 0.121 0.000 3.144 8 T HA 0.306 4.693 4.350 0.061 0.000 0.290 8 T C 0.144 174.929 174.700 0.142 0.000 0.966 8 T CA -0.208 61.971 62.100 0.132 0.000 0.907 8 T CB -0.453 68.399 68.868 -0.027 0.000 1.152 8 T HN 0.468 nan 8.240 nan 0.000 0.532 9 S N 0.719 116.532 115.700 0.188 0.000 2.569 9 S HA 0.802 5.309 4.470 0.061 0.000 0.280 9 S C -1.483 173.332 174.600 0.357 0.000 1.111 9 S CA -0.926 57.431 58.200 0.261 0.000 0.887 9 S CB 2.121 65.475 63.200 0.256 0.000 1.095 9 S HN 0.295 nan 8.310 nan 0.000 0.476 10 F N 3.580 123.684 119.950 0.256 0.000 2.507 10 F HA 0.710 5.274 4.527 0.061 0.000 0.325 10 F C -0.395 175.591 175.800 0.309 0.000 1.116 10 F CA -0.368 57.780 58.000 0.246 0.000 0.930 10 F CB 1.600 40.768 39.000 0.280 0.000 1.146 10 F HN 0.959 nan 8.300 nan 0.000 0.447 11 H N 4.308 122.920 119.070 -0.763 0.000 3.016 11 H HA 0.711 5.303 4.556 0.061 0.000 0.362 11 H C -1.729 173.170 175.328 -0.714 0.000 1.233 11 H CA -1.103 54.546 56.048 -0.665 0.000 1.124 11 H CB 1.110 30.839 29.762 -0.055 0.000 1.850 11 H HN 0.618 nan 8.280 nan 0.000 0.549 12 V N 0.464 120.211 119.914 -0.280 0.000 2.769 12 V HA 0.706 4.863 4.120 0.061 0.000 0.312 12 V C 0.419 176.536 176.094 0.038 0.000 1.058 12 V CA -0.934 61.286 62.300 -0.133 0.000 0.952 12 V CB 1.257 32.910 31.823 -0.283 0.000 1.019 12 V HN 0.830 nan 8.190 nan 0.000 0.445 13 I N 0.468 121.087 120.570 0.083 0.000 2.785 13 I HA 0.782 4.989 4.170 0.061 0.000 0.302 13 I C -0.837 175.259 176.117 -0.036 0.000 1.069 13 I CA -0.757 60.569 61.300 0.043 0.000 1.045 13 I CB 2.225 40.271 38.000 0.077 0.000 1.236 13 I HN 0.918 nan 8.210 nan 0.000 0.429 14 Q N 2.793 122.563 119.800 -0.050 0.000 2.331 14 Q HA 0.551 4.927 4.340 0.061 0.000 0.272 14 Q C -1.800 174.187 176.000 -0.022 0.000 1.062 14 Q CA -0.486 55.275 55.803 -0.069 0.000 0.806 14 Q CB 2.704 31.391 28.738 -0.084 0.000 1.312 14 Q HN 0.854 nan 8.270 nan 0.000 0.431 15 T N 2.411 116.959 114.554 -0.009 0.000 2.847 15 T HA 0.427 4.814 4.350 0.061 0.000 0.291 15 T C -1.063 173.640 174.700 0.006 0.000 0.998 15 T CA -0.469 61.641 62.100 0.016 0.000 0.967 15 T CB 1.408 70.291 68.868 0.024 0.000 0.954 15 T HN 0.419 nan 8.240 nan 0.000 0.441 16 S N 2.440 118.168 115.700 0.047 0.000 2.530 16 S HA 0.512 5.019 4.470 0.061 0.000 0.322 16 S C -0.145 174.391 174.600 -0.107 0.000 1.085 16 S CA -0.715 57.459 58.200 -0.043 0.000 1.096 16 S CB 1.036 64.318 63.200 0.135 0.000 0.988 16 S HN 0.608 nan 8.310 nan 0.000 0.466 17 S N 3.118 118.649 115.700 -0.281 0.000 2.433 17 S HA 0.536 5.043 4.470 0.061 0.000 0.310 17 S C -0.882 173.463 174.600 -0.424 0.000 1.097 17 S CA -0.502 57.582 58.200 -0.193 0.000 1.103 17 S CB 0.084 63.245 63.200 -0.064 0.000 0.992 17 S HN 0.548 nan 8.310 nan 0.000 0.469 18 F N 1.805 121.588 119.950 -0.278 0.000 2.347 18 F HA 0.317 4.880 4.527 0.061 0.000 0.366 18 F C 1.509 177.231 175.800 -0.129 0.000 1.107 18 F CA -0.635 57.169 58.000 -0.327 0.000 1.058 18 F CB 1.271 39.708 39.000 -0.939 0.000 1.236 18 F HN 0.482 nan 8.300 nan 0.000 0.456 19 T N 1.479 116.114 114.554 0.135 0.000 2.852 19 T HA 0.019 4.405 4.350 0.061 0.000 0.256 19 T C 0.325 175.002 174.700 -0.038 0.000 1.038 19 T CA 0.974 63.133 62.100 0.098 0.000 1.141 19 T CB -0.168 68.730 68.868 0.051 0.000 0.869 19 T HN 0.634 nan 8.240 nan 0.000 0.439 20 N N -0.513 118.036 118.700 -0.251 0.000 3.277 20 N HA 0.209 4.986 4.740 0.061 0.000 0.278 20 N C 0.695 175.816 175.510 -0.647 0.000 1.544 20 N CA -0.084 52.467 53.050 -0.832 0.000 0.869 20 N CB 0.396 38.653 38.487 -0.384 0.000 1.584 20 N HN -0.054 nan 8.380 nan 0.000 0.564 21 S N -2.027 113.348 115.700 -0.542 0.000 2.469 21 S HA -0.128 4.379 4.470 0.061 0.000 0.238 21 S C 1.098 175.701 174.600 0.005 0.000 0.998 21 S CA 1.517 59.651 58.200 -0.110 0.000 0.957 21 S CB -1.157 62.036 63.200 -0.012 0.000 0.764 21 S HN 0.882 nan 8.310 nan 0.000 0.514 22 T N -4.306 110.248 114.554 0.001 0.000 3.044 22 T HA 0.231 4.618 4.350 0.061 0.000 0.260 22 T C -0.178 174.593 174.700 0.118 0.000 1.019 22 T CA -0.614 61.519 62.100 0.055 0.000 0.921 22 T CB -0.141 68.763 68.868 0.061 0.000 1.053 22 T HN 0.535 nan 8.240 nan 0.000 0.533 23 W N 1.894 123.145 121.300 -0.081 0.000 2.543 23 W HA 0.720 5.416 4.660 0.061 0.000 0.318 23 W C -1.578 174.874 176.519 -0.112 0.000 1.002 23 W CA -1.279 56.016 57.345 -0.084 0.000 1.302 23 W CB 1.499 30.905 29.460 -0.090 0.000 1.299 23 W HN 0.208 nan 8.180 nan 0.000 0.424 24 A N 4.361 126.967 122.820 -0.356 0.000 2.423 24 A HA 0.732 5.089 4.320 0.061 0.000 0.304 24 A C -1.494 175.807 177.584 -0.472 0.000 1.104 24 A CA -0.601 51.168 52.037 -0.447 0.000 0.757 24 A CB 2.567 21.227 19.000 -0.568 0.000 1.313 24 A HN 0.559 nan 8.150 nan 0.000 0.423 25 Q N 0.346 119.919 119.800 -0.379 0.000 2.315 25 Q HA 0.579 4.955 4.340 0.061 0.000 0.273 25 Q C -1.611 174.277 176.000 -0.186 0.000 1.053 25 Q CA -0.353 55.322 55.803 -0.213 0.000 0.817 25 Q CB 2.280 30.982 28.738 -0.060 0.000 1.326 25 Q HN 0.701 nan 8.270 nan 0.000 0.423 26 T N 3.331 117.829 114.554 -0.093 0.000 2.824 26 T HA 0.419 4.806 4.350 0.061 0.000 0.282 26 T C -1.016 173.694 174.700 0.018 0.000 0.993 26 T CA -0.502 61.559 62.100 -0.065 0.000 0.967 26 T CB 1.472 70.286 68.868 -0.089 0.000 0.960 26 T HN 0.478 nan 8.240 nan 0.000 0.441 27 Q N 0.977 120.785 119.800 0.013 0.000 2.337 27 Q HA 0.717 5.094 4.340 0.061 0.000 0.266 27 Q C -0.151 175.863 176.000 0.022 0.000 1.023 27 Q CA -0.968 54.877 55.803 0.070 0.000 0.829 27 Q CB 2.415 31.196 28.738 0.071 0.000 1.306 27 Q HN 0.851 nan 8.270 nan 0.000 0.449 28 G N 0.369 109.201 108.800 0.054 0.000 2.694 28 G HA2 0.769 4.766 3.960 0.061 0.000 0.290 28 G HA3 0.769 4.766 3.960 0.061 0.000 0.290 28 G C -1.255 173.686 174.900 0.068 0.000 1.386 28 G CA -0.527 44.532 45.100 -0.068 0.000 0.872 28 G HN 0.640 nan 8.290 nan 0.000 0.475 29 S N -1.815 113.915 115.700 0.050 0.000 2.627 29 S HA 0.798 5.304 4.470 0.061 0.000 0.268 29 S C -0.530 174.076 174.600 0.010 0.000 1.130 29 S CA -0.324 57.895 58.200 0.031 0.000 0.819 29 S CB 1.331 64.568 63.200 0.062 0.000 1.100 29 S HN 1.925 nan 8.310 nan 0.000 0.465 30 G N -0.473 108.215 108.800 -0.186 0.000 2.524 30 G HA2 0.705 4.702 3.960 0.061 0.000 0.310 30 G HA3 0.705 4.702 3.960 0.061 0.000 0.310 30 G C -2.023 172.641 174.900 -0.392 0.000 1.279 30 G CA -0.783 44.315 45.100 -0.004 0.000 0.974 30 G HN 0.583 nan 8.290 nan 0.000 0.484 31 W N 0.567 121.705 121.300 -0.270 0.000 3.138 31 W HA 0.540 5.236 4.660 0.060 0.000 0.331 31 W C -0.738 175.685 176.519 -0.160 0.000 1.166 31 W CA -0.767 56.397 57.345 -0.302 0.000 1.212 31 W CB 2.009 31.079 29.460 -0.650 0.000 1.399 31 W HN 0.237 nan 8.180 nan 0.000 0.514 32 L N 4.200 125.567 121.223 0.240 0.000 2.277 32 L HA 0.262 4.639 4.340 0.061 0.000 0.284 32 L C 0.065 177.052 176.870 0.196 0.000 1.028 32 L CA -0.324 54.673 54.840 0.261 0.000 0.835 32 L CB 0.772 43.000 42.059 0.280 0.000 1.215 32 L HN 0.563 nan 8.230 nan 0.000 0.425 33 D N 1.562 122.080 120.400 0.197 0.000 3.899 33 D HA -0.337 4.339 4.640 0.061 0.000 0.146 33 D C 0.709 177.141 176.300 0.219 0.000 0.820 33 D CA 1.894 56.007 54.000 0.188 0.000 1.056 33 D CB -0.186 40.685 40.800 0.118 0.000 0.474 33 D HN 0.615 nan 8.370 nan 0.000 0.457 34 D N -0.031 120.487 120.400 0.196 0.000 2.349 34 D HA 0.183 4.860 4.640 0.061 0.000 0.215 34 D C -0.017 176.512 176.300 0.380 0.000 1.016 34 D CA 0.224 54.370 54.000 0.244 0.000 0.870 34 D CB 0.105 41.065 40.800 0.266 0.000 0.917 34 D HN 0.156 nan 8.370 nan 0.000 0.524 35 L N 1.262 122.621 121.223 0.227 0.000 2.287 35 L HA 0.340 4.717 4.340 0.061 0.000 0.287 35 L C 0.239 177.106 176.870 -0.005 0.000 1.022 35 L CA -0.654 54.092 54.840 -0.157 0.000 0.814 35 L CB 1.690 43.303 42.059 -0.743 0.000 1.217 35 L HN -0.147 nan 8.230 nan 0.000 0.420 36 Q N 3.361 123.062 119.800 -0.164 0.000 2.304 36 Q HA 0.210 4.587 4.340 0.061 0.000 0.260 36 Q C 0.608 176.462 176.000 -0.244 0.000 0.965 36 Q CA -0.036 55.341 55.803 -0.709 0.000 0.898 36 Q CB 1.118 29.235 28.738 -1.035 0.000 1.196 36 Q HN 0.791 nan 8.270 nan 0.000 0.402 37 I N -0.219 120.131 120.570 -0.366 0.000 4.323 37 I HA 0.291 4.497 4.170 0.061 0.000 0.328 37 I C -0.493 175.318 176.117 -0.511 0.000 1.310 37 I CA -0.385 60.708 61.300 -0.345 0.000 1.186 37 I CB 0.505 38.342 38.000 -0.272 0.000 1.130 37 I HN 0.466 nan 8.210 nan 0.000 0.411 38 H N 0.775 119.708 119.070 -0.228 0.000 2.768 38 H HA 0.782 5.375 4.556 0.062 0.000 0.371 38 H C -0.079 175.072 175.328 -0.295 0.000 1.151 38 H CA -0.631 55.259 56.048 -0.263 0.000 1.165 38 H CB 1.999 31.636 29.762 -0.209 0.000 1.722 38 H HN 0.184 nan 8.280 nan 0.000 0.543 39 G N 0.534 109.261 108.800 -0.121 0.000 2.820 39 G HA2 0.342 4.338 3.960 0.061 0.000 0.291 39 G HA3 0.342 4.338 3.960 0.061 0.000 0.291 39 G C -1.637 173.278 174.900 0.024 0.000 1.323 39 G CA -0.777 44.279 45.100 -0.073 0.000 1.055 39 G HN 0.571 nan 8.290 nan 0.000 0.520 40 W N 0.968 122.171 121.300 -0.163 0.000 3.042 40 W HA 0.407 5.104 4.660 0.061 0.000 0.337 40 W C -1.907 174.544 176.519 -0.113 0.000 1.086 40 W CA -0.670 56.579 57.345 -0.160 0.000 1.236 40 W CB 2.052 31.421 29.460 -0.152 0.000 1.381 40 W HN 0.580 nan 8.180 nan 0.000 0.472 41 D N 2.787 122.785 120.400 -0.671 0.000 2.347 41 D HA 0.214 4.891 4.640 0.061 0.000 0.235 41 D C 0.804 176.797 176.300 -0.512 0.000 1.149 41 D CA 0.175 53.914 54.000 -0.434 0.000 0.850 41 D CB 1.638 42.223 40.800 -0.359 0.000 1.061 41 D HN 0.167 nan 8.370 nan 0.000 0.487 42 S N 2.806 118.417 115.700 -0.147 0.000 2.368 42 S HA -0.161 4.345 4.470 0.061 0.000 0.225 42 S C 1.173 175.807 174.600 0.056 0.000 1.030 42 S CA 0.921 59.152 58.200 0.051 0.000 0.999 42 S CB -0.090 63.165 63.200 0.091 0.000 0.844 42 S HN 0.620 nan 8.310 nan 0.000 0.459 43 D N 1.301 121.704 120.400 0.006 0.000 2.097 43 D HA -0.046 4.631 4.640 0.061 0.000 0.197 43 D C 2.376 178.730 176.300 0.090 0.000 0.984 43 D CA 1.569 55.600 54.000 0.051 0.000 0.826 43 D CB -0.535 40.260 40.800 -0.009 0.000 0.973 43 D HN 0.530 nan 8.370 nan 0.000 0.460 44 S N -0.547 115.137 115.700 -0.027 0.000 2.436 44 S HA 0.151 4.657 4.470 0.061 0.000 0.228 44 S C 1.676 176.262 174.600 -0.024 0.000 1.014 44 S CA 0.834 59.016 58.200 -0.030 0.000 0.950 44 S CB -0.009 63.127 63.200 -0.107 0.000 0.784 44 S HN 0.333 nan 8.310 nan 0.000 0.504 45 G N 1.619 110.277 108.800 -0.237 0.000 2.289 45 G HA2 -0.144 3.853 3.960 0.061 0.000 0.280 45 G HA3 -0.144 3.853 3.960 0.061 0.000 0.280 45 G C -0.007 174.393 174.900 -0.833 0.000 1.089 45 G CA 0.236 45.087 45.100 -0.415 0.000 0.939 45 G HN 1.332 nan 8.290 nan 0.000 0.499 46 T N -2.769 111.034 114.554 -1.250 0.000 2.900 46 T HA 0.889 5.275 4.350 0.061 0.000 0.295 46 T C 0.190 174.309 174.700 -0.969 0.000 1.044 46 T CA 0.149 61.749 62.100 -0.833 0.000 0.995 46 T CB 2.272 70.919 68.868 -0.369 0.000 1.072 46 T HN 1.780 nan 8.240 nan 0.000 0.473 47 A N 2.239 124.769 122.820 -0.483 0.000 2.351 47 A HA 0.736 5.093 4.320 0.061 0.000 0.257 47 A C -0.077 177.179 177.584 -0.547 0.000 1.087 47 A CA -0.836 50.953 52.037 -0.413 0.000 0.798 47 A CB -0.150 18.561 19.000 -0.482 0.000 1.033 47 A HN 0.878 nan 8.150 nan 0.000 0.488 48 I N 1.076 121.327 120.570 -0.532 0.000 2.406 48 I HA 0.296 4.503 4.170 0.061 0.000 0.290 48 I C -1.290 174.542 176.117 -0.475 0.000 0.999 48 I CA -0.135 60.941 61.300 -0.374 0.000 1.124 48 I CB 1.503 39.375 38.000 -0.213 0.000 1.289 48 I HN 0.507 nan 8.210 nan 0.000 0.441 49 F N 6.244 126.185 119.950 -0.015 0.000 2.350 49 F HA 0.333 4.897 4.527 0.061 0.000 0.365 49 F C 1.055 176.782 175.800 -0.121 0.000 1.122 49 F CA -0.489 57.508 58.000 -0.005 0.000 1.139 49 F CB 0.761 39.764 39.000 0.005 0.000 1.220 49 F HN 0.382 nan 8.300 nan 0.000 0.499 50 L N 1.962 123.126 121.223 -0.098 0.000 2.313 50 L HA 0.058 4.434 4.340 0.061 0.000 0.214 50 L C 0.790 177.464 176.870 -0.326 0.000 1.119 50 L CA 0.848 55.566 54.840 -0.203 0.000 0.809 50 L CB -0.339 41.587 42.059 -0.222 0.000 0.933 50 L HN 0.337 nan 8.230 nan 0.000 0.449 51 K N -0.654 119.472 120.400 -0.457 0.000 2.385 51 K HA 0.327 4.684 4.320 0.061 0.000 0.248 51 K C -1.890 174.365 176.600 -0.575 0.000 0.955 51 K CA -2.026 53.812 56.287 -0.748 0.000 0.816 51 K CB 1.654 33.208 32.500 -1.576 0.000 1.250 51 K HN -0.414 nan 8.250 nan 0.000 0.434 52 P HA -0.130 nan 4.420 nan 0.000 0.218 52 P C 0.596 177.840 177.300 -0.093 0.000 1.146 52 P CA 1.317 64.302 63.100 -0.192 0.000 0.813 52 P CB 0.079 31.736 31.700 -0.072 0.000 0.778 53 W N -2.780 118.521 121.300 0.002 0.000 3.239 53 W HA 0.405 5.101 4.660 0.060 0.000 0.368 53 W C 0.589 177.134 176.519 0.044 0.000 1.154 53 W CA -0.262 57.087 57.345 0.006 0.000 1.860 53 W CB -1.224 28.232 29.460 -0.006 0.000 1.094 53 W HN -0.175 nan 8.180 nan 0.000 0.643 54 S N 1.718 117.400 115.700 -0.030 0.000 2.440 54 S HA -0.165 4.342 4.470 0.061 0.000 0.238 54 S C 1.568 176.436 174.600 0.446 0.000 1.010 54 S CA 1.346 59.638 58.200 0.153 0.000 0.972 54 S CB -0.173 63.145 63.200 0.197 0.000 0.774 54 S HN 0.327 nan 8.310 nan 0.000 0.501 55 K N 0.792 121.337 120.400 0.242 0.000 2.444 55 K HA 0.226 4.583 4.320 0.061 0.000 0.193 55 K C 1.514 178.249 176.600 0.225 0.000 1.024 55 K CA 0.297 56.699 56.287 0.192 0.000 1.077 55 K CB 0.001 32.466 32.500 -0.059 0.000 0.833 55 K HN 0.353 nan 8.250 nan 0.000 0.517 56 G N 2.933 111.844 108.800 0.185 0.000 2.611 56 G HA2 -0.399 3.598 3.960 0.061 0.000 0.301 56 G HA3 -0.399 3.598 3.960 0.061 0.000 0.301 56 G C 0.240 175.190 174.900 0.083 0.000 1.233 56 G CA 0.556 45.663 45.100 0.012 0.000 0.993 56 G HN 0.497 nan 8.290 nan 0.000 0.553 57 N N 0.782 119.549 118.700 0.111 0.000 2.251 57 N HA 0.266 5.042 4.740 0.061 0.000 0.217 57 N C 0.176 175.916 175.510 0.382 0.000 1.124 57 N CA -0.203 52.966 53.050 0.199 0.000 0.843 57 N CB -0.197 38.374 38.487 0.140 0.000 1.024 57 N HN 0.503 nan 8.380 nan 0.000 0.501 58 F N 1.528 121.532 119.950 0.091 0.000 2.389 58 F HA 0.189 4.753 4.527 0.062 0.000 0.337 58 F C 1.457 177.276 175.800 0.033 0.000 1.112 58 F CA -1.226 56.822 58.000 0.080 0.000 1.192 58 F CB 0.947 40.022 39.000 0.125 0.000 1.185 58 F HN -0.003 nan 8.300 nan 0.000 0.552 59 S N 1.093 116.869 115.700 0.127 0.000 2.593 59 S HA 0.016 4.522 4.470 0.061 0.000 0.269 59 S C 0.622 175.252 174.600 0.051 0.000 1.334 59 S CA -0.893 57.341 58.200 0.056 0.000 1.015 59 S CB 1.083 64.285 63.200 0.003 0.000 0.912 59 S HN 0.589 nan 8.310 nan 0.000 0.541 60 D N 2.117 122.524 120.400 0.011 0.000 2.158 60 D HA -0.088 4.589 4.640 0.061 0.000 0.197 60 D C 2.328 178.633 176.300 0.009 0.000 0.995 60 D CA 2.243 56.235 54.000 -0.012 0.000 0.846 60 D CB -0.655 40.129 40.800 -0.027 0.000 0.941 60 D HN 0.802 nan 8.370 nan 0.000 0.456 61 K N 1.011 121.416 120.400 0.008 0.000 2.025 61 K HA -0.135 4.222 4.320 0.061 0.000 0.207 61 K C 2.029 178.639 176.600 0.016 0.000 1.049 61 K CA 1.702 57.994 56.287 0.009 0.000 0.933 61 K CB -0.989 31.509 32.500 -0.004 0.000 0.714 61 K HN 0.337 nan 8.250 nan 0.000 0.438 62 E N 0.124 120.326 120.200 0.004 0.000 2.077 62 E HA -0.129 4.258 4.350 0.061 0.000 0.193 62 E C 2.007 178.665 176.600 0.096 0.000 0.989 62 E CA 1.250 57.649 56.400 -0.003 0.000 0.800 62 E CB -0.125 29.495 29.700 -0.134 0.000 0.746 62 E HN 0.262 nan 8.360 nan 0.000 0.452 63 V N 1.013 121.013 119.914 0.143 0.000 2.343 63 V HA -0.261 3.896 4.120 0.061 0.000 0.247 63 V C 2.398 178.589 176.094 0.162 0.000 1.051 63 V CA 1.748 64.156 62.300 0.181 0.000 1.036 63 V CB -0.717 31.174 31.823 0.114 0.000 0.654 63 V HN 0.448 nan 8.190 nan 0.000 0.451 64 A N -0.255 122.630 122.820 0.108 0.000 1.908 64 A HA -0.263 4.094 4.320 0.061 0.000 0.218 64 A C 2.158 179.803 177.584 0.101 0.000 1.181 64 A CA 2.008 54.108 52.037 0.105 0.000 0.627 64 A CB -0.467 18.572 19.000 0.066 0.000 0.818 64 A HN 0.643 nan 8.150 nan 0.000 0.445 65 E N -0.236 120.007 120.200 0.072 0.000 2.072 65 E HA -0.129 4.258 4.350 0.061 0.000 0.191 65 E C 1.935 178.561 176.600 0.043 0.000 0.985 65 E CA 1.110 57.538 56.400 0.047 0.000 0.801 65 E CB -0.291 29.419 29.700 0.017 0.000 0.750 65 E HN 0.625 nan 8.360 nan 0.000 0.452 66 L N 0.973 122.236 121.223 0.066 0.000 2.083 66 L HA -0.191 4.186 4.340 0.061 0.000 0.209 66 L C 2.369 179.318 176.870 0.130 0.000 1.083 66 L CA 1.180 56.037 54.840 0.028 0.000 0.752 66 L CB -0.282 41.849 42.059 0.121 0.000 0.899 66 L HN 0.123 nan 8.230 nan 0.000 0.433 67 E N -0.170 120.187 120.200 0.261 0.000 2.110 67 E HA -0.285 4.101 4.350 0.061 0.000 0.193 67 E C 2.049 178.838 176.600 0.316 0.000 0.988 67 E CA 1.319 57.949 56.400 0.383 0.000 0.804 67 E CB 0.051 29.929 29.700 0.296 0.000 0.745 67 E HN 0.432 nan 8.360 nan 0.000 0.458 68 E N 0.893 121.203 120.200 0.185 0.000 2.077 68 E HA -0.188 4.199 4.350 0.061 0.000 0.193 68 E C 1.962 178.639 176.600 0.128 0.000 0.989 68 E CA 1.025 57.516 56.400 0.150 0.000 0.800 68 E CB -0.063 29.696 29.700 0.099 0.000 0.746 68 E HN 0.201 nan 8.360 nan 0.000 0.452 69 I N -0.077 120.513 120.570 0.032 0.000 2.179 69 I HA -0.259 3.948 4.170 0.061 0.000 0.242 69 I C 1.854 177.959 176.117 -0.020 0.000 1.088 69 I CA 1.005 62.266 61.300 -0.065 0.000 1.357 69 I CB -0.281 37.563 38.000 -0.260 0.000 1.051 69 I HN 0.157 nan 8.210 nan 0.000 0.409 70 F N 0.686 120.692 119.950 0.094 0.000 2.171 70 F HA -0.179 4.385 4.527 0.062 0.000 0.300 70 F C 2.695 178.547 175.800 0.087 0.000 1.090 70 F CA 1.428 59.448 58.000 0.034 0.000 1.293 70 F CB -0.715 38.204 39.000 -0.136 0.000 1.013 70 F HN -0.051 nan 8.300 nan 0.000 0.486 71 R N 0.344 121.095 120.500 0.418 0.000 2.070 71 R HA -0.130 4.247 4.340 0.061 0.000 0.233 71 R C 2.142 178.558 176.300 0.193 0.000 1.137 71 R CA 1.739 58.027 56.100 0.314 0.000 0.945 71 R CB -0.647 29.852 30.300 0.332 0.000 0.845 71 R HN 0.137 nan 8.270 nan 0.000 0.430 72 V N 0.620 120.675 119.914 0.234 0.000 2.343 72 V HA -0.264 3.892 4.120 0.061 0.000 0.247 72 V C 2.061 178.281 176.094 0.210 0.000 1.051 72 V CA 1.968 64.407 62.300 0.231 0.000 1.036 72 V CB -0.789 31.141 31.823 0.177 0.000 0.654 72 V HN 0.455 nan 8.190 nan 0.000 0.451 73 Y N 0.728 121.080 120.300 0.087 0.000 2.097 73 Y HA -0.243 4.343 4.550 0.061 0.000 0.282 73 Y C 2.199 178.164 175.900 0.109 0.000 1.152 73 Y CA 1.794 59.939 58.100 0.075 0.000 1.136 73 Y CB -0.378 38.091 38.460 0.014 0.000 0.975 73 Y HN 0.203 nan 8.280 nan 0.000 0.498 74 I N -0.877 119.521 120.570 -0.288 0.000 2.142 74 I HA -0.312 3.895 4.170 0.061 0.000 0.240 74 I C 2.038 178.055 176.117 -0.167 0.000 1.078 74 I CA 1.471 62.515 61.300 -0.428 0.000 1.343 74 I CB -0.552 37.218 38.000 -0.383 0.000 1.046 74 I HN 0.130 nan 8.210 nan 0.000 0.405 75 F N 0.924 120.888 119.950 0.023 0.000 2.186 75 F HA -0.078 4.486 4.527 0.061 0.000 0.299 75 F C 2.513 178.325 175.800 0.020 0.000 1.090 75 F CA 1.217 59.233 58.000 0.028 0.000 1.307 75 F CB -1.582 37.448 39.000 0.051 0.000 1.019 75 F HN 0.015 nan 8.300 nan 0.000 0.489 76 G N -0.863 108.069 108.800 0.220 0.000 2.404 76 G HA2 -0.297 3.700 3.960 0.061 0.000 0.215 76 G HA3 -0.297 3.700 3.960 0.061 0.000 0.215 76 G C 1.742 176.711 174.900 0.115 0.000 1.174 76 G CA 0.599 45.788 45.100 0.148 0.000 0.780 76 G HN 0.373 nan 8.290 nan 0.000 0.537 77 F N 2.260 122.133 119.950 -0.129 0.000 2.126 77 F HA -0.009 4.554 4.527 0.061 0.000 0.299 77 F C 2.826 178.658 175.800 0.053 0.000 1.096 77 F CA 1.621 59.547 58.000 -0.122 0.000 1.255 77 F CB -0.020 38.724 39.000 -0.427 0.000 0.997 77 F HN 0.234 nan 8.300 nan 0.000 0.479 78 A N 0.642 123.516 122.820 0.090 0.000 1.877 78 A HA -0.173 4.184 4.320 0.061 0.000 0.216 78 A C 2.296 179.979 177.584 0.164 0.000 1.186 78 A CA 1.617 53.770 52.037 0.194 0.000 0.620 78 A CB -0.776 18.317 19.000 0.154 0.000 0.822 78 A HN 0.438 nan 8.150 nan 0.000 0.443 79 R N -0.584 119.981 120.500 0.109 0.000 2.083 79 R HA -0.135 4.242 4.340 0.061 0.000 0.237 79 R C 2.108 178.447 176.300 0.064 0.000 1.137 79 R CA 1.537 57.689 56.100 0.086 0.000 0.951 79 R CB -0.288 30.058 30.300 0.076 0.000 0.851 79 R HN 0.485 nan 8.270 nan 0.000 0.434 80 E N 0.223 120.446 120.200 0.039 0.000 2.106 80 E HA -0.119 4.268 4.350 0.061 0.000 0.192 80 E C 2.160 178.798 176.600 0.064 0.000 0.984 80 E CA 0.814 57.275 56.400 0.101 0.000 0.806 80 E CB -0.250 29.493 29.700 0.071 0.000 0.750 80 E HN 0.123 nan 8.360 nan 0.000 0.458 81 V N 2.047 121.837 119.914 -0.207 0.000 2.287 81 V HA -0.273 3.884 4.120 0.061 0.000 0.248 81 V C 2.456 178.480 176.094 -0.117 0.000 1.053 81 V CA 1.707 63.794 62.300 -0.356 0.000 1.027 81 V CB -0.459 30.858 31.823 -0.842 0.000 0.646 81 V HN 0.250 nan 8.190 nan 0.000 0.447 82 Q N -0.494 119.324 119.800 0.030 0.000 2.124 82 Q HA -0.210 4.166 4.340 0.061 0.000 0.202 82 Q C 2.014 178.083 176.000 0.115 0.000 0.977 82 Q CA 1.625 57.525 55.803 0.161 0.000 0.850 82 Q CB -0.522 28.332 28.738 0.194 0.000 0.901 82 Q HN 0.637 nan 8.270 nan 0.000 0.429 83 D N -0.203 120.234 120.400 0.062 0.000 2.117 83 D HA -0.077 4.600 4.640 0.061 0.000 0.198 83 D C 1.312 177.543 176.300 -0.115 0.000 0.982 83 D CA 0.867 54.840 54.000 -0.045 0.000 0.828 83 D CB -0.213 40.520 40.800 -0.112 0.000 0.967 83 D HN 0.204 nan 8.370 nan 0.000 0.464 84 F N 0.467 120.431 119.950 0.022 0.000 2.765 84 F HA 0.280 4.844 4.527 0.061 0.000 0.302 84 F C 2.076 177.950 175.800 0.124 0.000 1.111 84 F CA -0.224 57.833 58.000 0.095 0.000 1.359 84 F CB 0.066 39.094 39.000 0.047 0.000 1.097 84 F HN -0.123 nan 8.300 nan 0.000 0.577 85 A N 0.515 123.431 122.820 0.161 0.000 1.877 85 A HA -0.091 4.266 4.320 0.061 0.000 0.216 85 A C 2.604 180.247 177.584 0.098 0.000 1.186 85 A CA 1.865 53.932 52.037 0.050 0.000 0.620 85 A CB -1.442 17.570 19.000 0.020 0.000 0.822 85 A HN 0.403 nan 8.150 nan 0.000 0.443 86 G N 0.110 108.981 108.800 0.118 0.000 2.553 86 G HA2 -0.343 3.654 3.960 0.061 0.000 0.218 86 G HA3 -0.343 3.654 3.960 0.061 0.000 0.218 86 G C 1.123 176.087 174.900 0.107 0.000 1.195 86 G CA 1.380 46.538 45.100 0.097 0.000 0.779 86 G HN 0.471 nan 8.290 nan 0.000 0.577 87 D N 0.190 120.689 120.400 0.164 0.000 2.182 87 D HA -0.055 4.621 4.640 0.061 0.000 0.201 87 D C 1.811 178.134 176.300 0.039 0.000 0.986 87 D CA 0.639 54.718 54.000 0.131 0.000 0.847 87 D CB -0.316 40.627 40.800 0.238 0.000 0.942 87 D HN 0.433 nan 8.370 nan 0.000 0.467 88 F N 0.246 120.226 119.950 0.050 0.000 2.732 88 F HA 0.115 4.678 4.527 0.061 0.000 0.303 88 F C 0.239 176.006 175.800 -0.055 0.000 1.110 88 F CA -0.171 57.835 58.000 0.009 0.000 1.355 88 F CB -0.139 38.860 39.000 -0.003 0.000 1.081 88 F HN -0.246 nan 8.300 nan 0.000 0.565 89 Q N 0.706 120.547 119.800 0.069 0.000 2.454 89 Q HA -0.195 4.182 4.340 0.061 0.000 0.341 89 Q C -0.657 175.305 176.000 -0.064 0.000 1.437 89 Q CA 0.225 56.029 55.803 0.003 0.000 0.935 89 Q CB -1.377 27.358 28.738 -0.005 0.000 1.164 89 Q HN 0.216 nan 8.270 nan 0.000 0.373 90 M N 0.836 120.348 119.600 -0.147 0.000 2.209 90 M HA 0.407 4.923 4.480 0.061 0.000 0.355 90 M C 0.585 176.722 176.300 -0.270 0.000 1.171 90 M CA -0.037 55.040 55.300 -0.373 0.000 1.069 90 M CB 1.005 33.152 32.600 -0.755 0.000 1.622 90 M HN 0.268 nan 8.290 nan 0.000 0.459 91 K N 3.753 124.041 120.400 -0.186 0.000 2.253 91 K HA 0.483 4.840 4.320 0.061 0.000 0.277 91 K C -1.014 175.661 176.600 0.125 0.000 1.053 91 K CA -0.396 55.887 56.287 -0.006 0.000 0.892 91 K CB 0.244 32.765 32.500 0.036 0.000 1.102 91 K HN 0.564 nan 8.250 nan 0.000 0.469 92 Y N 2.548 123.019 120.300 0.285 0.000 2.326 92 Y HA 0.300 4.887 4.550 0.061 0.000 0.333 92 Y C -0.891 175.119 175.900 0.183 0.000 1.240 92 Y CA -1.514 56.764 58.100 0.297 0.000 1.365 92 Y CB 0.557 39.134 38.460 0.194 0.000 1.289 92 Y HN 0.597 nan 8.280 nan 0.000 0.548 93 P HA 0.270 nan 4.420 nan 0.000 0.276 93 P C -1.247 176.245 177.300 0.321 0.000 1.244 93 P CA -0.160 63.118 63.100 0.298 0.000 0.801 93 P CB 0.830 32.629 31.700 0.166 0.000 1.006 94 F N -2.154 117.912 119.950 0.194 0.000 2.664 94 F HA 0.749 5.313 4.527 0.061 0.000 0.317 94 F C -0.924 174.995 175.800 0.199 0.000 1.108 94 F CA -1.343 56.726 58.000 0.115 0.000 0.957 94 F CB 1.796 40.791 39.000 -0.008 0.000 1.365 94 F HN 0.312 nan 8.300 nan 0.000 0.475 95 E N 1.394 121.817 120.200 0.371 0.000 2.278 95 E HA 0.606 4.992 4.350 0.061 0.000 0.272 95 E C -1.878 174.875 176.600 0.254 0.000 0.890 95 E CA -0.591 55.964 56.400 0.258 0.000 0.770 95 E CB 2.143 31.930 29.700 0.145 0.000 1.212 95 E HN 0.718 nan 8.360 nan 0.000 0.415 96 I N 3.446 124.187 120.570 0.285 0.000 2.412 96 I HA 0.313 4.520 4.170 0.061 0.000 0.296 96 I C -0.212 175.978 176.117 0.122 0.000 0.987 96 I CA -0.523 60.893 61.300 0.193 0.000 1.180 96 I CB 1.790 39.983 38.000 0.321 0.000 1.340 96 I HN 0.480 nan 8.210 nan 0.000 0.455 97 Q N 3.190 123.015 119.800 0.042 0.000 2.399 97 Q HA 0.790 5.167 4.340 0.061 0.000 0.276 97 Q C -0.536 175.449 176.000 -0.024 0.000 1.098 97 Q CA -0.885 54.925 55.803 0.012 0.000 0.827 97 Q CB 2.847 31.587 28.738 0.002 0.000 1.386 97 Q HN 0.802 nan 8.270 nan 0.000 0.443 98 G N 0.667 109.444 108.800 -0.038 0.000 2.706 98 G HA2 0.711 4.708 3.960 0.061 0.000 0.297 98 G HA3 0.711 4.708 3.960 0.061 0.000 0.297 98 G C -1.859 173.012 174.900 -0.049 0.000 1.403 98 G CA -0.425 44.641 45.100 -0.056 0.000 0.954 98 G HN 0.567 nan 8.290 nan 0.000 0.500 99 I N 0.682 121.231 120.570 -0.034 0.000 2.656 99 I HA 0.800 5.006 4.170 0.061 0.000 0.292 99 I C -0.747 175.378 176.117 0.014 0.000 1.144 99 I CA -0.938 60.353 61.300 -0.015 0.000 1.038 99 I CB 2.029 39.994 38.000 -0.059 0.000 1.244 99 I HN 0.864 nan 8.210 nan 0.000 0.420 100 A N 4.675 127.463 122.820 -0.053 0.000 2.549 100 A HA 0.996 5.352 4.320 0.061 0.000 0.297 100 A C -0.529 176.794 177.584 -0.435 0.000 1.061 100 A CA 0.152 52.041 52.037 -0.246 0.000 0.690 100 A CB 1.667 20.547 19.000 -0.200 0.000 1.287 100 A HN 1.252 nan 8.150 nan 0.000 0.402 101 G N -0.989 107.215 108.800 -0.993 0.000 2.399 101 G HA2 0.603 4.600 3.960 0.061 0.000 0.256 101 G HA3 0.603 4.600 3.960 0.061 0.000 0.256 101 G C -0.583 173.765 174.900 -0.921 0.000 1.236 101 G CA 0.550 45.239 45.100 -0.685 0.000 0.914 101 G HN 2.526 nan 8.290 nan 0.000 0.482 102 c N -1.529 116.930 118.600 -0.234 0.000 3.239 102 c HA 0.920 5.527 4.570 0.061 0.000 0.317 102 c C -0.967 173.314 174.090 0.319 0.000 1.310 102 c CA -0.794 55.579 56.329 0.073 0.000 1.371 102 c CB 1.231 43.791 42.510 0.084 0.000 1.714 102 c HN 1.236 nan 8.230 nan 0.000 0.473 103 E N 0.766 121.138 120.200 0.286 0.000 2.292 103 E HA 0.615 5.002 4.350 0.061 0.000 0.272 103 E C -1.835 174.777 176.600 0.021 0.000 0.881 103 E CA -0.648 55.839 56.400 0.145 0.000 0.754 103 E CB 1.800 31.536 29.700 0.058 0.000 1.201 103 E HN 0.820 nan 8.360 nan 0.000 0.425 104 L N 5.131 126.355 121.223 0.002 0.000 2.290 104 L HA 0.378 4.755 4.340 0.061 0.000 0.284 104 L C -0.932 175.888 176.870 -0.084 0.000 1.078 104 L CA 0.081 54.946 54.840 0.042 0.000 0.815 104 L CB 0.544 42.691 42.059 0.146 0.000 1.162 104 L HN 0.624 nan 8.230 nan 0.000 0.435 105 H N 2.396 121.519 119.070 0.089 0.000 2.810 105 H HA 0.436 5.029 4.556 0.061 0.000 0.316 105 H C 1.042 176.392 175.328 0.037 0.000 1.426 105 H CA 0.288 56.366 56.048 0.050 0.000 1.413 105 H CB 1.644 31.435 29.762 0.049 0.000 1.874 105 H HN 0.907 nan 8.280 nan 0.000 0.737 106 S N 0.380 116.196 115.700 0.194 0.000 4.143 106 S HA -0.319 4.188 4.470 0.061 0.000 0.538 106 S C 1.277 175.924 174.600 0.078 0.000 0.987 106 S CA 1.497 59.757 58.200 0.100 0.000 3.441 106 S CB -1.614 61.629 63.200 0.072 0.000 2.297 106 S HN 0.975 nan 8.310 nan 0.000 0.472 107 G N 0.184 109.027 108.800 0.073 0.000 4.420 107 G HA2 0.604 4.601 3.960 0.061 0.000 0.299 107 G HA3 0.604 4.601 3.960 0.061 0.000 0.299 107 G C 0.999 175.946 174.900 0.079 0.000 1.343 107 G CA 0.441 45.580 45.100 0.065 0.000 1.272 107 G HN 2.141 nan 8.290 nan 0.000 0.610 108 G N -0.702 108.160 108.800 0.104 0.000 2.176 108 G HA2 0.105 4.101 3.960 0.061 0.000 0.232 108 G HA3 0.105 4.101 3.960 0.061 0.000 0.232 108 G C 0.717 175.688 174.900 0.119 0.000 0.986 108 G CA 0.011 45.175 45.100 0.108 0.000 0.643 108 G HN 1.529 nan 8.290 nan 0.000 0.522 109 A N 0.151 123.051 122.820 0.134 0.000 2.477 109 A HA 0.661 5.018 4.320 0.061 0.000 0.246 109 A C 0.293 177.995 177.584 0.197 0.000 1.078 109 A CA 0.367 52.494 52.037 0.149 0.000 0.770 109 A CB 0.218 19.300 19.000 0.136 0.000 1.011 109 A HN 0.812 nan 8.150 nan 0.000 0.494 110 I N 3.028 123.708 120.570 0.184 0.000 2.382 110 I HA 0.298 4.505 4.170 0.061 0.000 0.286 110 I C -0.732 175.524 176.117 0.232 0.000 1.002 110 I CA -0.563 60.857 61.300 0.200 0.000 1.135 110 I CB 1.846 39.945 38.000 0.165 0.000 1.288 110 I HN 0.308 nan 8.210 nan 0.000 0.448 111 V N 5.239 125.328 119.914 0.291 0.000 2.398 111 V HA 0.404 4.561 4.120 0.061 0.000 0.286 111 V C 0.192 176.472 176.094 0.311 0.000 1.026 111 V CA -0.430 62.054 62.300 0.308 0.000 0.868 111 V CB 1.611 33.651 31.823 0.360 0.000 0.982 111 V HN 0.728 nan 8.190 nan 0.000 0.443 112 S N 4.655 120.505 115.700 0.251 0.000 2.654 112 S HA 0.901 5.408 4.470 0.061 0.000 0.283 112 S C -0.625 174.048 174.600 0.121 0.000 1.180 112 S CA -0.426 57.803 58.200 0.049 0.000 1.021 112 S CB 1.204 64.301 63.200 -0.171 0.000 1.018 112 S HN 0.664 nan 8.310 nan 0.000 0.532 113 F N -0.148 119.795 119.950 -0.012 0.000 2.654 113 F HA 0.812 5.376 4.527 0.062 0.000 0.308 113 F C -1.481 174.291 175.800 -0.047 0.000 1.108 113 F CA -1.299 56.696 58.000 -0.008 0.000 0.957 113 F CB 1.179 40.181 39.000 0.003 0.000 1.309 113 F HN 0.488 nan 8.300 nan 0.000 0.446 114 L N 2.725 124.023 121.223 0.126 0.000 2.562 114 L HA 0.676 5.053 4.340 0.061 0.000 0.266 114 L C -1.528 175.402 176.870 0.099 0.000 0.949 114 L CA -0.422 54.445 54.840 0.045 0.000 0.879 114 L CB 1.961 43.987 42.059 -0.054 0.000 1.278 114 L HN 0.902 nan 8.230 nan 0.000 0.404 115 R N 3.061 123.615 120.500 0.090 0.000 2.686 115 R HA 0.791 5.168 4.340 0.061 0.000 0.283 115 R C -0.621 175.694 176.300 0.024 0.000 0.978 115 R CA -0.855 55.280 56.100 0.058 0.000 0.897 115 R CB 2.271 32.599 30.300 0.046 0.000 1.192 115 R HN 0.719 nan 8.270 nan 0.000 0.457 116 G N 0.232 109.054 108.800 0.038 0.000 2.481 116 G HA2 0.752 4.749 3.960 0.061 0.000 0.315 116 G HA3 0.752 4.749 3.960 0.061 0.000 0.315 116 G C -1.468 173.470 174.900 0.064 0.000 1.231 116 G CA -0.528 44.581 45.100 0.015 0.000 0.968 116 G HN 0.625 nan 8.290 nan 0.000 0.482 117 A N -0.022 122.804 122.820 0.010 0.000 2.498 117 A HA 0.835 5.192 4.320 0.061 0.000 0.298 117 A C -1.727 175.829 177.584 -0.046 0.000 1.075 117 A CA -0.615 51.446 52.037 0.039 0.000 0.714 117 A CB 2.171 21.187 19.000 0.028 0.000 1.299 117 A HN 1.492 nan 8.150 nan 0.000 0.407 118 L N 0.744 121.968 121.223 0.001 0.000 2.431 118 L HA 0.718 5.095 4.340 0.061 0.000 0.266 118 L C 0.781 177.681 176.870 0.049 0.000 0.978 118 L CA 1.223 56.037 54.840 -0.043 0.000 0.822 118 L CB 1.933 43.872 42.059 -0.201 0.000 1.310 118 L HN 2.023 nan 8.230 nan 0.000 0.409 119 G N 2.998 111.838 108.800 0.066 0.000 2.283 119 G HA2 -0.014 3.983 3.960 0.061 0.000 0.280 119 G HA3 -0.014 3.983 3.960 0.061 0.000 0.280 119 G C 1.053 175.987 174.900 0.057 0.000 1.029 119 G CA 0.828 45.971 45.100 0.072 0.000 0.840 119 G HN 2.231 nan 8.290 nan 0.000 0.505 120 G N -2.129 106.701 108.800 0.050 0.000 2.168 120 G HA2 -0.216 3.780 3.960 0.061 0.000 0.257 120 G HA3 -0.216 3.780 3.960 0.061 0.000 0.257 120 G C 0.304 175.223 174.900 0.032 0.000 0.997 120 G CA 0.891 46.011 45.100 0.034 0.000 0.708 120 G HN 1.418 nan 8.290 nan 0.000 0.520 121 L N -0.170 121.082 121.223 0.048 0.000 2.341 121 L HA 0.473 4.850 4.340 0.061 0.000 0.267 121 L C -0.133 176.782 176.870 0.075 0.000 1.009 121 L CA -1.436 53.434 54.840 0.050 0.000 0.819 121 L CB 1.253 43.344 42.059 0.054 0.000 1.323 121 L HN -0.120 nan 8.230 nan 0.000 0.425 122 D N 0.540 120.973 120.400 0.055 0.000 2.548 122 D HA -0.054 4.623 4.640 0.061 0.000 0.231 122 D C 0.057 176.431 176.300 0.124 0.000 1.142 122 D CA 0.836 54.875 54.000 0.065 0.000 0.866 122 D CB 1.039 41.854 40.800 0.024 0.000 1.190 122 D HN 0.400 nan 8.370 nan 0.000 0.469 123 F N 1.581 121.507 119.950 -0.041 0.000 2.496 123 F HA 0.205 4.769 4.527 0.061 0.000 0.274 123 F C -0.535 175.234 175.800 -0.050 0.000 0.924 123 F CA -0.011 57.955 58.000 -0.057 0.000 1.147 123 F CB 0.408 39.348 39.000 -0.100 0.000 0.969 123 F HN 0.326 nan 8.300 nan 0.000 0.749 124 L N -0.631 120.675 121.223 0.138 0.000 2.600 124 L HA 0.809 5.186 4.340 0.061 0.000 0.257 124 L C -0.791 176.124 176.870 0.075 0.000 1.048 124 L CA -0.564 54.315 54.840 0.065 0.000 0.869 124 L CB 1.599 43.740 42.059 0.137 0.000 1.482 124 L HN 0.024 nan 8.230 nan 0.000 0.408 125 S N -0.755 114.986 115.700 0.069 0.000 2.671 125 S HA 0.917 5.424 4.470 0.061 0.000 0.277 125 S C -1.295 173.359 174.600 0.090 0.000 1.165 125 S CA -0.673 57.572 58.200 0.076 0.000 0.822 125 S CB 1.662 64.903 63.200 0.068 0.000 1.150 125 S HN 0.810 nan 8.310 nan 0.000 0.479 126 V N 1.199 121.171 119.914 0.097 0.000 2.448 126 V HA 0.730 4.887 4.120 0.061 0.000 0.295 126 V C -0.754 175.425 176.094 0.143 0.000 1.025 126 V CA -0.624 61.745 62.300 0.115 0.000 0.859 126 V CB 1.541 33.423 31.823 0.098 0.000 0.988 126 V HN 0.867 nan 8.190 nan 0.000 0.431 127 K N 1.794 122.278 120.400 0.139 0.000 2.471 127 K HA 0.330 4.686 4.320 0.061 0.000 0.252 127 K C 0.231 176.905 176.600 0.124 0.000 0.938 127 K CA -0.467 55.901 56.287 0.135 0.000 0.796 127 K CB 1.634 34.187 32.500 0.088 0.000 1.161 127 K HN 0.832 nan 8.250 nan 0.000 0.425 128 N N 1.154 119.926 118.700 0.120 0.000 2.689 128 N HA -0.342 4.435 4.740 0.061 0.000 0.263 128 N C 0.632 176.157 175.510 0.025 0.000 0.987 128 N CA 1.399 54.451 53.050 0.004 0.000 0.782 128 N CB -1.610 36.862 38.487 -0.025 0.000 0.903 128 N HN 2.077 nan 8.380 nan 0.000 0.547 129 A N -2.195 120.729 122.820 0.173 0.000 2.945 129 A HA -0.202 4.155 4.320 0.061 0.000 0.263 129 A C 0.780 178.445 177.584 0.136 0.000 1.293 129 A CA 1.972 54.138 52.037 0.215 0.000 0.944 129 A CB -2.564 16.491 19.000 0.091 0.000 1.093 129 A HN 2.516 nan 8.150 nan 0.000 0.786 130 S N -1.533 114.236 115.700 0.115 0.000 2.532 130 S HA 0.578 5.085 4.470 0.061 0.000 0.301 130 S C 0.042 174.704 174.600 0.104 0.000 1.083 130 S CA -0.159 58.096 58.200 0.093 0.000 1.025 130 S CB 1.716 64.955 63.200 0.066 0.000 1.056 130 S HN 1.548 nan 8.310 nan 0.000 0.494 131 c N 3.872 122.536 118.600 0.108 0.000 2.555 131 c HA 0.569 5.176 4.570 0.061 0.000 0.385 131 c C -0.163 173.989 174.090 0.103 0.000 1.296 131 c CA -0.136 56.270 56.329 0.129 0.000 1.757 131 c CB -1.790 40.820 42.510 0.166 0.000 2.445 131 c HN 0.670 nan 8.230 nan 0.000 0.571 132 V N 10.086 130.052 119.914 0.087 0.000 2.334 132 V HA 0.339 4.496 4.120 0.061 0.000 0.281 132 V C -1.996 174.113 176.094 0.024 0.000 1.016 132 V CA -1.443 60.888 62.300 0.052 0.000 0.832 132 V CB 1.385 33.235 31.823 0.045 0.000 0.999 132 V HN 0.738 nan 8.190 nan 0.000 0.439 133 P HA 0.178 nan 4.420 nan 0.000 0.268 133 P C -0.247 176.998 177.300 -0.093 0.000 1.205 133 P CA 0.244 63.287 63.100 -0.094 0.000 0.771 133 P CB 0.519 32.157 31.700 -0.103 0.000 0.858 134 S N 4.284 119.899 115.700 -0.142 0.000 2.585 134 S HA 0.275 4.782 4.470 0.061 0.000 0.277 134 S C -1.282 173.258 174.600 -0.099 0.000 1.241 134 S CA -1.038 57.110 58.200 -0.087 0.000 1.041 134 S CB 0.598 63.766 63.200 -0.053 0.000 0.987 134 S HN 0.421 nan 8.310 nan 0.000 0.512 135 P HA -0.118 nan 4.420 nan 0.000 0.218 135 P C 0.538 177.806 177.300 -0.054 0.000 1.148 135 P CA 1.161 64.229 63.100 -0.053 0.000 0.822 135 P CB 0.130 31.811 31.700 -0.032 0.000 0.784 136 E N -0.423 119.752 120.200 -0.042 0.000 2.409 136 E HA -0.017 4.369 4.350 0.061 0.000 0.198 136 E C 2.180 178.761 176.600 -0.032 0.000 1.024 136 E CA 1.108 57.495 56.400 -0.022 0.000 0.861 136 E CB -1.142 28.560 29.700 0.003 0.000 0.788 136 E HN 0.316 nan 8.360 nan 0.000 0.521 137 G N -0.061 108.669 108.800 -0.117 0.000 2.623 137 G HA2 0.211 4.208 3.960 0.061 0.000 0.214 137 G HA3 0.211 4.208 3.960 0.061 0.000 0.214 137 G C 0.978 175.763 174.900 -0.192 0.000 1.138 137 G CA 0.221 45.171 45.100 -0.249 0.000 0.794 137 G HN 0.500 nan 8.290 nan 0.000 0.535 138 G N 0.093 108.819 108.800 -0.124 0.000 2.552 138 G HA2 -0.244 3.753 3.960 0.061 0.000 0.265 138 G HA3 -0.244 3.753 3.960 0.061 0.000 0.265 138 G C 1.521 176.372 174.900 -0.082 0.000 1.234 138 G CA 1.314 46.370 45.100 -0.073 0.000 0.944 138 G HN 1.264 nan 8.290 nan 0.000 0.568 139 S N -0.269 115.407 115.700 -0.039 0.000 2.414 139 S HA 0.004 4.511 4.470 0.061 0.000 0.227 139 S C 2.143 176.745 174.600 0.003 0.000 1.022 139 S CA 1.422 59.606 58.200 -0.027 0.000 0.958 139 S CB -0.123 63.062 63.200 -0.024 0.000 0.797 139 S HN 0.866 nan 8.310 nan 0.000 0.493 140 R N 1.583 122.110 120.500 0.046 0.000 2.103 140 R HA -0.108 4.268 4.340 0.061 0.000 0.242 140 R C 2.417 178.851 176.300 0.223 0.000 1.142 140 R CA 1.601 57.829 56.100 0.213 0.000 0.960 140 R CB -0.793 29.698 30.300 0.318 0.000 0.858 140 R HN 0.545 nan 8.270 nan 0.000 0.439 141 A N -0.265 122.407 122.820 -0.246 0.000 1.930 141 A HA -0.150 4.207 4.320 0.061 0.000 0.217 141 A C 2.126 179.664 177.584 -0.078 0.000 1.175 141 A CA 1.260 52.937 52.037 -0.601 0.000 0.627 141 A CB -0.393 17.980 19.000 -1.046 0.000 0.815 141 A HN 0.361 nan 8.150 nan 0.000 0.443 142 Q N -0.660 119.118 119.800 -0.037 0.000 2.079 142 Q HA -0.148 4.228 4.340 0.061 0.000 0.200 142 Q C 2.388 178.448 176.000 0.099 0.000 0.974 142 Q CA 1.829 57.648 55.803 0.026 0.000 0.840 142 Q CB -0.488 28.247 28.738 -0.005 0.000 0.898 142 Q HN 0.843 nan 8.270 nan 0.000 0.430 143 K N -0.808 119.666 120.400 0.123 0.000 2.063 143 K HA -0.157 4.199 4.320 0.061 0.000 0.208 143 K C 1.915 178.731 176.600 0.360 0.000 1.048 143 K CA 1.640 58.003 56.287 0.127 0.000 0.928 143 K CB -0.310 32.155 32.500 -0.058 0.000 0.713 143 K HN 0.361 nan 8.250 nan 0.000 0.442 144 F N 0.950 121.152 119.950 0.420 0.000 2.084 144 F HA -0.246 4.318 4.527 0.062 0.000 0.296 144 F C 2.195 178.116 175.800 0.202 0.000 1.111 144 F CA 1.468 59.687 58.000 0.365 0.000 1.224 144 F CB -0.467 38.785 39.000 0.419 0.000 0.991 144 F HN 0.074 nan 8.300 nan 0.000 0.471 145 c N 0.452 119.270 118.600 0.364 0.000 2.425 145 c HA -0.064 4.542 4.570 0.061 0.000 0.277 145 c C 3.121 177.259 174.090 0.079 0.000 1.280 145 c CA 1.069 57.526 56.329 0.212 0.000 1.744 145 c CB -1.829 40.796 42.510 0.192 0.000 1.989 145 c HN 0.623 nan 8.230 nan 0.000 0.491 146 A N -0.200 122.665 122.820 0.075 0.000 2.015 146 A HA -0.074 4.283 4.320 0.061 0.000 0.219 146 A C 1.991 179.590 177.584 0.026 0.000 1.163 146 A CA 1.342 53.405 52.037 0.043 0.000 0.646 146 A CB -0.425 18.598 19.000 0.038 0.000 0.806 146 A HN 0.506 nan 8.150 nan 0.000 0.448 147 L N -0.607 120.617 121.223 0.001 0.000 2.049 147 L HA -0.008 4.369 4.340 0.061 0.000 0.203 147 L C 2.400 179.286 176.870 0.027 0.000 1.074 147 L CA 1.809 56.642 54.840 -0.012 0.000 0.749 147 L CB -0.668 41.331 42.059 -0.100 0.000 0.907 147 L HN 0.239 nan 8.230 nan 0.000 0.439 148 I N 0.549 121.016 120.570 -0.172 0.000 2.394 148 I HA -0.191 4.016 4.170 0.061 0.000 0.251 148 I C 2.508 178.712 176.117 0.144 0.000 1.136 148 I CA 1.275 62.523 61.300 -0.086 0.000 1.425 148 I CB -0.792 37.031 38.000 -0.295 0.000 1.079 148 I HN 0.523 nan 8.210 nan 0.000 0.425 149 I N -1.222 119.397 120.570 0.082 0.000 2.850 149 I HA -0.241 3.966 4.170 0.061 0.000 0.266 149 I C 2.135 178.280 176.117 0.046 0.000 1.257 149 I CA 1.407 62.751 61.300 0.074 0.000 1.465 149 I CB -0.910 37.120 38.000 0.050 0.000 1.091 149 I HN 0.364 nan 8.210 nan 0.000 0.467 150 Q N 0.452 120.265 119.800 0.022 0.000 2.436 150 Q HA -0.010 4.367 4.340 0.061 0.000 0.209 150 Q C -0.251 175.560 176.000 -0.314 0.000 0.965 150 Q CA 0.756 56.453 55.803 -0.177 0.000 0.910 150 Q CB -0.109 28.439 28.738 -0.317 0.000 0.980 150 Q HN 0.640 nan 8.270 nan 0.000 0.491 151 Y N 0.961 121.257 120.300 -0.006 0.000 2.841 151 Y HA 0.139 4.725 4.550 0.062 0.000 0.329 151 Y C 1.069 176.978 175.900 0.016 0.000 1.062 151 Y CA -0.691 57.414 58.100 0.009 0.000 1.281 151 Y CB 0.645 39.110 38.460 0.009 0.000 1.147 151 Y HN -0.048 nan 8.280 nan 0.000 0.521 152 Q N 1.647 121.496 119.800 0.081 0.000 2.124 152 Q HA -0.122 4.254 4.340 0.061 0.000 0.202 152 Q C 2.227 178.272 176.000 0.075 0.000 0.977 152 Q CA 1.366 57.206 55.803 0.062 0.000 0.850 152 Q CB -0.343 28.411 28.738 0.027 0.000 0.901 152 Q HN 0.978 nan 8.270 nan 0.000 0.429 153 G N 1.000 109.854 108.800 0.090 0.000 2.446 153 G HA2 -0.214 3.783 3.960 0.061 0.000 0.217 153 G HA3 -0.214 3.783 3.960 0.061 0.000 0.217 153 G C 1.593 176.539 174.900 0.077 0.000 1.168 153 G CA 0.694 45.842 45.100 0.079 0.000 0.771 153 G HN 0.312 nan 8.290 nan 0.000 0.551 154 I N 0.590 121.224 120.570 0.107 0.000 2.142 154 I HA -0.174 4.033 4.170 0.061 0.000 0.240 154 I C 2.906 179.059 176.117 0.059 0.000 1.078 154 I CA 0.924 62.273 61.300 0.082 0.000 1.343 154 I CB -0.241 37.821 38.000 0.102 0.000 1.046 154 I HN 0.100 nan 8.210 nan 0.000 0.405 155 M N 0.043 119.691 119.600 0.080 0.000 2.108 155 M HA -0.228 4.289 4.480 0.061 0.000 0.261 155 M C 2.242 178.579 176.300 0.061 0.000 1.066 155 M CA 1.715 57.058 55.300 0.071 0.000 1.107 155 M CB -1.279 31.369 32.600 0.079 0.000 1.356 155 M HN 0.188 nan 8.290 nan 0.000 0.406 156 E N 0.240 120.472 120.200 0.054 0.000 2.072 156 E HA -0.084 4.302 4.350 0.061 0.000 0.190 156 E C 1.850 178.469 176.600 0.032 0.000 0.982 156 E CA 1.734 58.163 56.400 0.047 0.000 0.803 156 E CB -0.236 29.488 29.700 0.040 0.000 0.755 156 E HN 0.397 nan 8.360 nan 0.000 0.453 157 T N -0.013 114.548 114.554 0.013 0.000 2.720 157 T HA -0.127 4.260 4.350 0.061 0.000 0.268 157 T C 1.875 176.546 174.700 -0.049 0.000 1.037 157 T CA 1.471 63.557 62.100 -0.024 0.000 1.144 157 T CB -0.359 68.484 68.868 -0.040 0.000 0.864 157 T HN 0.010 nan 8.240 nan 0.000 0.444 158 V N 1.423 121.311 119.914 -0.044 0.000 2.343 158 V HA -0.170 3.986 4.120 0.061 0.000 0.247 158 V C 2.631 178.702 176.094 -0.038 0.000 1.051 158 V CA 1.725 63.982 62.300 -0.072 0.000 1.036 158 V CB -0.607 31.184 31.823 -0.053 0.000 0.654 158 V HN 0.372 nan 8.190 nan 0.000 0.451 159 R N -0.088 120.448 120.500 0.060 0.000 2.073 159 R HA -0.144 4.233 4.340 0.061 0.000 0.234 159 R C 2.297 178.701 176.300 0.172 0.000 1.134 159 R CA 1.944 58.166 56.100 0.203 0.000 0.952 159 R CB -0.327 30.103 30.300 0.216 0.000 0.850 159 R HN 0.466 nan 8.270 nan 0.000 0.433 160 I N 0.986 121.608 120.570 0.086 0.000 2.179 160 I HA -0.325 3.882 4.170 0.061 0.000 0.242 160 I C 2.330 178.468 176.117 0.034 0.000 1.088 160 I CA 1.219 62.560 61.300 0.069 0.000 1.357 160 I CB -0.259 37.762 38.000 0.034 0.000 1.051 160 I HN 0.226 nan 8.210 nan 0.000 0.409 161 L N 0.078 121.286 121.223 -0.026 0.000 2.012 161 L HA -0.257 4.120 4.340 0.061 0.000 0.210 161 L C 2.548 179.378 176.870 -0.066 0.000 1.073 161 L CA 1.528 56.340 54.840 -0.047 0.000 0.748 161 L CB -0.559 41.432 42.059 -0.113 0.000 0.891 161 L HN 0.282 nan 8.230 nan 0.000 0.431 162 L N -1.885 119.219 121.223 -0.198 0.000 2.044 162 L HA -0.208 4.168 4.340 0.061 0.000 0.205 162 L C 2.319 178.962 176.870 -0.379 0.000 1.075 162 L CA 1.380 55.974 54.840 -0.410 0.000 0.747 162 L CB -0.322 41.254 42.059 -0.805 0.000 0.903 162 L HN 0.230 nan 8.230 nan 0.000 0.435 163 Y N -1.291 119.032 120.300 0.038 0.000 2.509 163 Y HA 0.051 4.638 4.550 0.061 0.000 0.270 163 Y C 2.208 178.147 175.900 0.065 0.000 1.103 163 Y CA 0.122 58.252 58.100 0.051 0.000 1.278 163 Y CB 0.206 38.691 38.460 0.042 0.000 1.087 163 Y HN 0.136 nan 8.280 nan 0.000 0.542 164 E N -1.039 119.272 120.200 0.184 0.000 2.280 164 E HA 0.001 4.388 4.350 0.061 0.000 0.197 164 E C 1.732 178.422 176.600 0.149 0.000 0.913 164 E CA 0.998 57.486 56.400 0.147 0.000 0.995 164 E CB 0.077 29.845 29.700 0.113 0.000 0.991 164 E HN 0.160 nan 8.360 nan 0.000 0.484 165 T N 0.943 115.583 114.554 0.142 0.000 2.812 165 T HA -0.158 4.229 4.350 0.061 0.000 0.264 165 T C 2.059 176.937 174.700 0.296 0.000 1.042 165 T CA 0.941 63.176 62.100 0.224 0.000 1.140 165 T CB -0.459 68.521 68.868 0.187 0.000 0.870 165 T HN 0.226 nan 8.240 nan 0.000 0.445 166 c N 2.104 120.828 118.600 0.208 0.000 2.453 166 c HA 0.026 4.633 4.570 0.061 0.000 0.277 166 c C -0.416 173.822 174.090 0.246 0.000 1.262 166 c CA 0.517 56.994 56.329 0.246 0.000 1.718 166 c CB -1.254 41.351 42.510 0.158 0.000 2.031 166 c HN 0.365 nan 8.230 nan 0.000 0.480 167 P HA -0.139 nan 4.420 nan 0.000 0.215 167 P C 1.751 179.149 177.300 0.164 0.000 1.153 167 P CA 1.581 64.783 63.100 0.170 0.000 0.853 167 P CB -0.263 31.532 31.700 0.158 0.000 0.788 168 R N -1.330 119.297 120.500 0.212 0.000 2.070 168 R HA -0.207 4.170 4.340 0.061 0.000 0.233 168 R C 2.425 178.884 176.300 0.266 0.000 1.137 168 R CA 1.540 57.788 56.100 0.247 0.000 0.945 168 R CB -1.177 29.300 30.300 0.296 0.000 0.845 168 R HN 0.130 nan 8.270 nan 0.000 0.430 169 Y N 0.846 121.243 120.300 0.162 0.000 2.165 169 Y HA -0.294 4.293 4.550 0.061 0.000 0.286 169 Y C 2.012 177.779 175.900 -0.222 0.000 1.155 169 Y CA 1.832 59.743 58.100 -0.314 0.000 1.164 169 Y CB -0.263 37.866 38.460 -0.550 0.000 0.978 169 Y HN 0.213 nan 8.280 nan 0.000 0.513 170 L N 0.308 121.428 121.223 -0.171 0.000 2.012 170 L HA -0.227 4.150 4.340 0.061 0.000 0.210 170 L C 2.098 178.855 176.870 -0.188 0.000 1.073 170 L CA 1.867 56.610 54.840 -0.162 0.000 0.748 170 L CB -0.835 41.282 42.059 0.096 0.000 0.891 170 L HN 0.365 nan 8.230 nan 0.000 0.431 171 L N -0.784 120.383 121.223 -0.094 0.000 2.093 171 L HA -0.097 4.280 4.340 0.061 0.000 0.208 171 L C 2.539 179.318 176.870 -0.152 0.000 1.085 171 L CA 1.164 55.950 54.840 -0.090 0.000 0.755 171 L CB -1.401 40.645 42.059 -0.022 0.000 0.904 171 L HN 0.473 nan 8.230 nan 0.000 0.435 172 G N -0.770 107.929 108.800 -0.168 0.000 2.402 172 G HA2 -0.217 3.780 3.960 0.061 0.000 0.216 172 G HA3 -0.217 3.780 3.960 0.061 0.000 0.216 172 G C 1.626 176.369 174.900 -0.263 0.000 1.162 172 G CA 0.913 45.915 45.100 -0.164 0.000 0.777 172 G HN 0.212 nan 8.290 nan 0.000 0.539 173 V N 0.426 120.061 119.914 -0.466 0.000 2.649 173 V HA 0.142 4.299 4.120 0.061 0.000 0.248 173 V C 2.747 178.660 176.094 -0.302 0.000 1.054 173 V CA 0.878 62.947 62.300 -0.385 0.000 1.073 173 V CB -0.111 31.335 31.823 -0.627 0.000 0.699 173 V HN 0.380 nan 8.190 nan 0.000 0.463 174 L N 0.422 121.476 121.223 -0.281 0.000 2.093 174 L HA -0.143 4.234 4.340 0.061 0.000 0.208 174 L C 2.520 179.193 176.870 -0.328 0.000 1.085 174 L CA 1.998 56.681 54.840 -0.261 0.000 0.755 174 L CB -0.765 41.171 42.059 -0.205 0.000 0.904 174 L HN 0.469 nan 8.230 nan 0.000 0.435 175 N N 0.615 119.142 118.700 -0.288 0.000 2.106 175 N HA -0.172 4.605 4.740 0.061 0.000 0.188 175 N C 1.896 177.256 175.510 -0.250 0.000 1.029 175 N CA 1.418 54.316 53.050 -0.252 0.000 0.848 175 N CB 0.145 38.522 38.487 -0.182 0.000 1.007 175 N HN 0.278 nan 8.380 nan 0.000 0.423 176 A N 0.223 122.907 122.820 -0.227 0.000 1.972 176 A HA -0.011 4.345 4.320 0.061 0.000 0.219 176 A C 2.048 179.375 177.584 -0.428 0.000 1.169 176 A CA 1.783 53.712 52.037 -0.179 0.000 0.635 176 A CB -0.919 18.073 19.000 -0.014 0.000 0.810 176 A HN 0.483 nan 8.150 nan 0.000 0.446 177 G N -0.192 108.109 108.800 -0.831 0.000 3.189 177 G HA2 0.096 4.093 3.960 0.061 0.000 0.225 177 G HA3 0.096 4.093 3.960 0.061 0.000 0.225 177 G C 1.272 175.598 174.900 -0.957 0.000 1.159 177 G CA 0.604 44.569 45.100 -1.891 0.000 0.763 177 G HN 0.754 nan 8.290 nan 0.000 0.549 178 K N 0.361 120.452 120.400 -0.514 0.000 2.152 178 K HA 0.111 4.468 4.320 0.061 0.000 0.206 178 K C 2.381 178.889 176.600 -0.153 0.000 1.048 178 K CA 1.358 57.483 56.287 -0.270 0.000 0.933 178 K CB -0.320 32.053 32.500 -0.211 0.000 0.721 178 K HN 0.064 nan 8.250 nan 0.000 0.447 179 A N 1.691 124.416 122.820 -0.158 0.000 1.933 179 A HA -0.177 4.180 4.320 0.061 0.000 0.218 179 A C 1.548 179.136 177.584 0.007 0.000 1.175 179 A CA 1.879 53.886 52.037 -0.050 0.000 0.628 179 A CB -0.380 18.601 19.000 -0.032 0.000 0.814 179 A HN 0.392 nan 8.150 nan 0.000 0.444 180 D N -0.339 120.055 120.400 -0.010 0.000 2.162 180 D HA 0.026 4.703 4.640 0.061 0.000 0.205 180 D C 1.942 178.353 176.300 0.185 0.000 0.964 180 D CA 0.738 54.812 54.000 0.124 0.000 0.847 180 D CB -0.226 40.773 40.800 0.331 0.000 0.988 180 D HN 0.408 nan 8.370 nan 0.000 0.480 181 L N 0.232 121.532 121.223 0.128 0.000 2.217 181 L HA -0.050 4.327 4.340 0.061 0.000 0.211 181 L C 1.736 178.835 176.870 0.383 0.000 1.107 181 L CA 0.939 55.942 54.840 0.271 0.000 0.783 181 L CB -0.067 42.038 42.059 0.077 0.000 0.919 181 L HN -0.071 nan 8.230 nan 0.000 0.442 182 Q N -0.753 119.195 119.800 0.246 0.000 2.219 182 Q HA 0.118 4.495 4.340 0.061 0.000 0.209 182 Q C 0.393 176.551 176.000 0.263 0.000 0.854 182 Q CA -0.262 55.691 55.803 0.250 0.000 0.960 182 Q CB 0.689 29.516 28.738 0.148 0.000 1.116 182 Q HN 0.264 nan 8.270 nan 0.000 0.500 183 R N 1.197 121.876 120.500 0.299 0.000 2.679 183 R HA 0.009 4.386 4.340 0.061 0.000 0.268 183 R C -0.355 176.183 176.300 0.398 0.000 1.044 183 R CA 0.592 56.852 56.100 0.268 0.000 1.105 183 R CB 0.527 30.935 30.300 0.180 0.000 0.989 183 R HN 0.020 nan 8.270 nan 0.000 0.447 184 Q N 2.673 122.652 119.800 0.299 0.000 2.333 184 Q HA 0.325 4.702 4.340 0.061 0.000 0.268 184 Q C -1.250 174.948 176.000 0.330 0.000 1.007 184 Q CA -0.629 55.375 55.803 0.334 0.000 0.810 184 Q CB 2.327 31.198 28.738 0.221 0.000 1.264 184 Q HN 0.326 nan 8.270 nan 0.000 0.452 185 V N 3.011 123.181 119.914 0.428 0.000 2.444 185 V HA 0.327 4.484 4.120 0.061 0.000 0.294 185 V C -0.059 176.217 176.094 0.304 0.000 1.022 185 V CA -0.963 61.532 62.300 0.324 0.000 0.850 185 V CB 1.740 33.749 31.823 0.309 0.000 0.992 185 V HN 0.563 nan 8.190 nan 0.000 0.426 186 K N 6.369 126.904 120.400 0.226 0.000 2.368 186 K HA 0.317 4.674 4.320 0.061 0.000 0.282 186 K C -2.341 174.358 176.600 0.166 0.000 1.035 186 K CA -1.192 55.209 56.287 0.189 0.000 0.973 186 K CB 0.664 33.257 32.500 0.155 0.000 0.957 186 K HN 0.437 nan 8.250 nan 0.000 0.474 187 P HA 0.001 nan 4.420 nan 0.000 0.274 187 P C -0.918 176.490 177.300 0.180 0.000 1.237 187 P CA -0.338 62.880 63.100 0.197 0.000 0.793 187 P CB 0.705 32.498 31.700 0.155 0.000 0.977 188 E N 0.660 121.004 120.200 0.240 0.000 2.232 188 E HA 0.699 5.086 4.350 0.061 0.000 0.265 188 E C -1.165 175.635 176.600 0.333 0.000 1.001 188 E CA -1.287 55.269 56.400 0.259 0.000 0.870 188 E CB 1.510 31.364 29.700 0.257 0.000 1.175 188 E HN 0.466 nan 8.360 nan 0.000 0.407 189 A N 1.535 124.556 122.820 0.335 0.000 2.515 189 A HA 0.694 5.050 4.320 0.061 0.000 0.298 189 A C -1.923 175.942 177.584 0.469 0.000 1.059 189 A CA -0.823 51.391 52.037 0.294 0.000 0.698 189 A CB 0.798 19.830 19.000 0.053 0.000 1.289 189 A HN 0.811 nan 8.150 nan 0.000 0.404 190 W N 0.755 122.124 121.300 0.115 0.000 3.137 190 W HA 0.724 5.403 4.660 0.031 0.000 0.324 190 W C -2.307 174.381 176.519 0.283 0.000 1.253 190 W CA -0.992 56.450 57.345 0.163 0.000 1.183 190 W CB 0.758 30.294 29.460 0.126 0.000 1.424 190 W HN 0.570 nan 8.180 nan 0.000 0.566 191 L N 3.538 125.048 121.223 0.479 0.000 2.334 191 L HA 0.842 5.218 4.340 0.061 0.000 0.272 191 L C 0.333 177.557 176.870 0.589 0.000 1.020 191 L CA -0.938 54.186 54.840 0.473 0.000 0.812 191 L CB 1.774 44.218 42.059 0.641 0.000 1.264 191 L HN 0.714 nan 8.230 nan 0.000 0.439 192 S N -0.067 115.846 115.700 0.355 0.000 2.638 192 S HA 0.549 5.055 4.470 0.061 0.000 0.274 192 S C -1.007 173.433 174.600 -0.267 0.000 1.157 192 S CA -0.764 57.590 58.200 0.257 0.000 0.826 192 S CB 1.932 65.384 63.200 0.419 0.000 1.139 192 S HN 0.464 nan 8.310 nan 0.000 0.474 193 S N 0.214 115.757 115.700 -0.261 0.000 2.456 193 S HA 0.710 5.217 4.470 0.061 0.000 0.316 193 S C 0.426 174.951 174.600 -0.125 0.000 1.089 193 S CA -0.113 57.858 58.200 -0.381 0.000 1.101 193 S CB 0.148 63.157 63.200 -0.319 0.000 0.995 193 S HN 1.158 nan 8.310 nan 0.000 0.468 194 G N 4.013 112.730 108.800 -0.138 0.000 2.525 194 G HA2 0.527 4.524 3.960 0.061 0.000 0.287 194 G HA3 0.527 4.524 3.960 0.061 0.000 0.287 194 G C -2.681 172.188 174.900 -0.052 0.000 1.350 194 G CA -1.558 43.506 45.100 -0.059 0.000 1.039 194 G HN 0.565 nan 8.290 nan 0.000 0.513 195 P HA 0.069 nan 4.420 nan 0.000 0.259 195 P C 0.182 177.453 177.300 -0.048 0.000 1.163 195 P CA 0.214 63.298 63.100 -0.026 0.000 0.760 195 P CB 0.596 32.285 31.700 -0.018 0.000 0.762 196 S N 4.601 120.277 115.700 -0.040 0.000 2.544 196 S HA 0.073 4.580 4.470 0.061 0.000 0.290 196 S C -1.122 173.447 174.600 -0.050 0.000 1.276 196 S CA -0.927 57.243 58.200 -0.050 0.000 1.075 196 S CB -0.146 63.035 63.200 -0.032 0.000 0.849 196 S HN 0.277 nan 8.310 nan 0.000 0.494 197 P HA 0.263 nan 4.420 nan 0.000 0.229 197 P C 0.506 177.778 177.300 -0.046 0.000 1.160 197 P CA 0.587 63.651 63.100 -0.060 0.000 0.777 197 P CB -0.138 31.515 31.700 -0.079 0.000 0.814 198 G N -1.501 107.274 108.800 -0.042 0.000 2.320 198 G HA2 0.250 4.247 3.960 0.061 0.000 0.297 198 G HA3 0.250 4.247 3.960 0.061 0.000 0.297 198 G C -3.401 171.482 174.900 -0.028 0.000 1.344 198 G CA -0.924 44.157 45.100 -0.032 0.000 0.851 198 G HN -0.367 nan 8.290 nan 0.000 0.567 199 P HA 0.340 nan 4.420 nan 0.000 0.261 199 P C 1.030 178.319 177.300 -0.019 0.000 1.183 199 P CA 2.040 65.130 63.100 -0.016 0.000 0.761 199 P CB 0.813 32.505 31.700 -0.013 0.000 0.785 200 G N 1.989 110.780 108.800 -0.015 0.000 2.162 200 G HA2 -0.228 3.769 3.960 0.061 0.000 0.260 200 G HA3 -0.228 3.769 3.960 0.061 0.000 0.260 200 G C 0.111 174.996 174.900 -0.025 0.000 0.976 200 G CA -0.308 44.783 45.100 -0.015 0.000 0.655 200 G HN 0.544 nan 8.290 nan 0.000 0.533 201 R N -0.641 119.837 120.500 -0.037 0.000 2.778 201 R HA 0.790 5.167 4.340 0.061 0.000 0.277 201 R C -0.082 176.173 176.300 -0.075 0.000 0.977 201 R CA -0.809 55.255 56.100 -0.061 0.000 0.950 201 R CB 1.419 31.677 30.300 -0.070 0.000 1.165 201 R HN 0.219 nan 8.270 nan 0.000 0.474 202 L N 1.059 122.213 121.223 -0.115 0.000 2.342 202 L HA 0.427 4.804 4.340 0.061 0.000 0.271 202 L C 0.217 176.950 176.870 -0.228 0.000 1.008 202 L CA -0.732 54.009 54.840 -0.164 0.000 0.818 202 L CB 1.967 43.907 42.059 -0.198 0.000 1.296 202 L HN 0.343 nan 8.230 nan 0.000 0.427 203 Q N 3.276 122.930 119.800 -0.244 0.000 2.398 203 Q HA 0.434 4.811 4.340 0.061 0.000 0.251 203 Q C -1.311 174.446 176.000 -0.405 0.000 0.999 203 Q CA -0.546 55.086 55.803 -0.285 0.000 0.874 203 Q CB 1.038 29.659 28.738 -0.196 0.000 1.215 203 Q HN 0.552 nan 8.270 nan 0.000 0.470 204 L N 3.901 124.785 121.223 -0.566 0.000 2.331 204 L HA 0.416 4.793 4.340 0.061 0.000 0.278 204 L C -0.466 176.163 176.870 -0.402 0.000 1.106 204 L CA -0.671 53.740 54.840 -0.715 0.000 0.824 204 L CB 1.173 42.486 42.059 -1.243 0.000 1.142 204 L HN 0.337 nan 8.230 nan 0.000 0.443 205 V N 2.307 122.116 119.914 -0.175 0.000 2.487 205 V HA 0.269 4.425 4.120 0.061 0.000 0.298 205 V C -0.396 175.695 176.094 -0.004 0.000 1.028 205 V CA -0.645 61.594 62.300 -0.101 0.000 0.860 205 V CB 1.956 33.623 31.823 -0.261 0.000 0.991 205 V HN 0.897 nan 8.190 nan 0.000 0.427 206 c N 6.290 124.841 118.600 -0.083 0.000 2.298 206 c HA 0.610 5.217 4.570 0.061 0.000 0.323 206 c C -0.063 173.682 174.090 -0.576 0.000 1.284 206 c CA -0.301 55.844 56.329 -0.307 0.000 1.577 206 c CB -0.513 41.671 42.510 -0.543 0.000 2.249 206 c HN 0.956 nan 8.230 nan 0.000 0.497 207 H N 4.152 122.811 119.070 -0.685 0.000 2.457 207 H HA 0.595 5.167 4.556 0.026 0.000 0.335 207 H C -0.770 174.045 175.328 -0.854 0.000 1.115 207 H CA -0.494 54.935 56.048 -1.032 0.000 1.219 207 H CB 1.783 30.409 29.762 -1.895 0.000 1.471 207 H HN 0.466 nan 8.280 nan 0.000 0.491 208 V N 2.234 121.833 119.914 -0.525 0.000 2.482 208 V HA 0.252 4.409 4.120 0.061 0.000 0.295 208 V C -0.163 175.987 176.094 0.093 0.000 1.026 208 V CA -0.527 61.670 62.300 -0.171 0.000 0.856 208 V CB 1.711 33.409 31.823 -0.208 0.000 1.001 208 V HN 0.759 nan 8.190 nan 0.000 0.424 209 S N 2.664 118.581 115.700 0.361 0.000 2.540 209 S HA 0.743 5.250 4.470 0.061 0.000 0.275 209 S C 0.526 175.364 174.600 0.396 0.000 1.123 209 S CA 0.568 59.059 58.200 0.486 0.000 0.907 209 S CB 1.689 65.327 63.200 0.731 0.000 1.081 209 S HN 2.015 nan 8.310 nan 0.000 0.476 210 G N 2.479 111.417 108.800 0.230 0.000 2.144 210 G HA2 -0.176 3.821 3.960 0.061 0.000 0.218 210 G HA3 -0.176 3.821 3.960 0.061 0.000 0.218 210 G C -0.150 174.853 174.900 0.172 0.000 0.988 210 G CA 0.224 45.416 45.100 0.154 0.000 0.659 210 G HN 1.205 nan 8.290 nan 0.000 0.522 211 F N -0.369 119.653 119.950 0.120 0.000 2.375 211 F HA 0.827 5.388 4.527 0.058 0.000 0.333 211 F C -0.133 175.870 175.800 0.338 0.000 1.104 211 F CA -2.358 55.646 58.000 0.007 0.000 1.149 211 F CB 0.780 39.516 39.000 -0.440 0.000 1.190 211 F HN 0.186 nan 8.300 nan 0.000 0.533 212 Y N 3.105 123.666 120.300 0.434 0.000 2.482 212 Y HA 0.526 5.112 4.550 0.060 0.000 0.334 212 Y C -3.012 173.252 175.900 0.607 0.000 1.091 212 Y CA -2.694 55.740 58.100 0.557 0.000 1.027 212 Y CB 2.313 40.997 38.460 0.373 0.000 1.306 212 Y HN 0.439 nan 8.280 nan 0.000 0.446 213 P HA 0.209 nan 4.420 nan 0.000 0.286 213 P C 0.146 177.503 177.300 0.095 0.000 1.293 213 P CA -0.205 62.537 63.100 -0.596 0.000 0.770 213 P CB 0.984 32.364 31.700 -0.534 0.000 1.206 214 K N -0.026 120.213 120.400 -0.269 0.000 2.057 214 K HA -0.019 4.338 4.320 0.061 0.000 0.206 214 K C -1.266 175.315 176.600 -0.032 0.000 1.050 214 K CA 0.915 56.931 56.287 -0.451 0.000 0.935 214 K CB -1.613 30.181 32.500 -1.177 0.000 0.715 214 K HN 0.449 nan 8.250 nan 0.000 0.439 215 P HA -0.048 nan 4.420 nan 0.000 0.264 215 P C -1.102 176.225 177.300 0.046 0.000 1.193 215 P CA 0.292 63.366 63.100 -0.043 0.000 0.763 215 P CB 1.247 32.892 31.700 -0.093 0.000 0.810 216 V N 4.366 124.280 119.914 0.001 0.000 3.178 216 V HA 0.715 4.871 4.120 0.061 0.000 0.302 216 V C -2.129 173.972 176.094 0.012 0.000 1.262 216 V CA -0.711 61.557 62.300 -0.054 0.000 1.030 216 V CB 2.275 33.791 31.823 -0.511 0.000 1.074 216 V HN 0.617 nan 8.190 nan 0.000 0.438 217 W N 4.530 125.716 121.300 -0.190 0.000 2.900 217 W HA 0.796 5.497 4.660 0.068 0.000 0.336 217 W C -1.856 174.547 176.519 -0.194 0.000 1.064 217 W CA -0.365 56.882 57.345 -0.163 0.000 1.237 217 W CB 1.907 31.291 29.460 -0.125 0.000 1.391 217 W HN 0.495 nan 8.180 nan 0.000 0.468 218 V N 7.498 126.977 119.914 -0.725 0.000 2.760 218 V HA 0.669 4.826 4.120 0.061 0.000 0.309 218 V C -0.789 174.681 176.094 -1.040 0.000 1.077 218 V CA -0.820 61.039 62.300 -0.734 0.000 0.910 218 V CB 1.586 33.105 31.823 -0.507 0.000 1.008 218 V HN 0.578 nan 8.190 nan 0.000 0.424 219 M N 4.122 123.137 119.600 -0.975 0.000 2.413 219 M HA 0.556 5.073 4.480 0.061 0.000 0.287 219 M C -2.235 173.772 176.300 -0.487 0.000 1.186 219 M CA -0.537 54.306 55.300 -0.763 0.000 0.927 219 M CB 2.031 33.983 32.600 -1.080 0.000 1.715 219 M HN 0.588 nan 8.290 nan 0.000 0.478 220 W N 5.679 126.823 121.300 -0.259 0.000 2.266 220 W HA 0.576 5.264 4.660 0.046 0.000 0.317 220 W C -0.462 175.996 176.519 -0.102 0.000 1.310 220 W CA -0.234 57.013 57.345 -0.164 0.000 1.207 220 W CB 0.826 30.199 29.460 -0.146 0.000 1.199 220 W HN 0.355 nan 8.180 nan 0.000 0.544 221 M N 3.246 122.952 119.600 0.178 0.000 2.572 221 M HA 0.390 4.907 4.480 0.061 0.000 0.299 221 M C -0.690 175.698 176.300 0.146 0.000 1.205 221 M CA -1.237 54.136 55.300 0.122 0.000 0.876 221 M CB 2.301 34.941 32.600 0.067 0.000 1.728 221 M HN 0.409 nan 8.290 nan 0.000 0.458 222 R N 0.518 121.092 120.500 0.122 0.000 2.312 222 R HA 0.525 4.902 4.340 0.061 0.000 0.310 222 R C 0.643 177.009 176.300 0.111 0.000 1.064 222 R CA 0.708 56.884 56.100 0.126 0.000 0.983 222 R CB 0.406 30.769 30.300 0.104 0.000 1.139 222 R HN 0.987 nan 8.270 nan 0.000 0.536 223 G N 3.170 112.045 108.800 0.126 0.000 2.596 223 G HA2 -0.415 3.582 3.960 0.061 0.000 0.304 223 G HA3 -0.415 3.582 3.960 0.061 0.000 0.304 223 G C 0.591 175.541 174.900 0.084 0.000 1.189 223 G CA 0.579 45.744 45.100 0.108 0.000 0.986 223 G HN 0.693 nan 8.290 nan 0.000 0.548 224 E N 1.075 121.316 120.200 0.069 0.000 2.358 224 E HA 0.055 4.442 4.350 0.061 0.000 0.195 224 E C 1.523 178.163 176.600 0.068 0.000 1.010 224 E CA 0.533 56.968 56.400 0.058 0.000 0.856 224 E CB 0.156 29.880 29.700 0.040 0.000 0.795 224 E HN 0.504 nan 8.360 nan 0.000 0.504 225 Q N 2.012 121.856 119.800 0.073 0.000 2.349 225 Q HA 0.058 4.435 4.340 0.061 0.000 0.254 225 Q C -0.888 175.165 176.000 0.088 0.000 0.980 225 Q CA -0.215 55.631 55.803 0.071 0.000 0.924 225 Q CB 0.632 29.406 28.738 0.060 0.000 1.209 225 Q HN 0.068 nan 8.270 nan 0.000 0.445 226 E N 3.094 123.352 120.200 0.098 0.000 2.415 226 E HA -0.030 4.357 4.350 0.061 0.000 0.263 226 E C -0.580 176.062 176.600 0.070 0.000 0.995 226 E CA 0.042 56.503 56.400 0.101 0.000 0.915 226 E CB 0.634 30.409 29.700 0.125 0.000 0.951 226 E HN 0.450 nan 8.360 nan 0.000 0.449 227 Q N 2.942 122.784 119.800 0.071 0.000 2.361 227 Q HA 0.017 4.394 4.340 0.061 0.000 0.250 227 Q C 0.549 176.561 176.000 0.021 0.000 1.023 227 Q CA 0.221 56.053 55.803 0.048 0.000 0.915 227 Q CB 0.971 29.748 28.738 0.065 0.000 1.238 227 Q HN 0.582 nan 8.270 nan 0.000 0.451 228 Q N 1.269 121.075 119.800 0.009 0.000 2.226 228 Q HA -0.097 4.280 4.340 0.061 0.000 0.204 228 Q C 1.422 177.410 176.000 -0.020 0.000 0.975 228 Q CA 1.266 57.067 55.803 -0.003 0.000 0.866 228 Q CB 0.110 28.848 28.738 -0.001 0.000 0.915 228 Q HN 0.784 nan 8.270 nan 0.000 0.440 229 G N 0.570 109.351 108.800 -0.032 0.000 2.848 229 G HA2 -0.070 3.926 3.960 0.061 0.000 0.208 229 G HA3 -0.070 3.926 3.960 0.061 0.000 0.208 229 G C 0.299 175.161 174.900 -0.063 0.000 1.152 229 G CA -0.068 45.000 45.100 -0.053 0.000 0.789 229 G HN 0.129 nan 8.290 nan 0.000 0.531 230 T N 2.124 116.655 114.554 -0.039 0.000 2.871 230 T HA 0.169 4.556 4.350 0.061 0.000 0.296 230 T C -0.028 174.645 174.700 -0.046 0.000 0.998 230 T CA 0.482 62.574 62.100 -0.015 0.000 1.162 230 T CB 0.843 69.720 68.868 0.015 0.000 0.947 230 T HN 0.154 nan 8.240 nan 0.000 0.536 231 Q N 3.259 123.028 119.800 -0.051 0.000 2.333 231 Q HA 0.413 4.790 4.340 0.061 0.000 0.265 231 Q C -0.437 175.520 176.000 -0.072 0.000 0.989 231 Q CA -0.439 55.326 55.803 -0.063 0.000 0.842 231 Q CB 2.043 30.742 28.738 -0.065 0.000 1.262 231 Q HN 0.600 nan 8.270 nan 0.000 0.451 232 L N 1.398 122.569 121.223 -0.086 0.000 2.312 232 L HA 0.509 4.885 4.340 0.061 0.000 0.281 232 L C 1.065 177.891 176.870 -0.074 0.000 1.070 232 L CA -0.572 54.206 54.840 -0.104 0.000 0.805 232 L CB 0.986 42.971 42.059 -0.124 0.000 1.174 232 L HN 0.645 nan 8.230 nan 0.000 0.434 233 G N 1.427 110.185 108.800 -0.071 0.000 2.535 233 G HA2 0.144 4.141 3.960 0.061 0.000 0.282 233 G HA3 0.144 4.141 3.960 0.061 0.000 0.282 233 G C -0.495 174.401 174.900 -0.008 0.000 1.350 233 G CA -0.594 44.490 45.100 -0.028 0.000 1.039 233 G HN 0.552 nan 8.290 nan 0.000 0.509 234 D N -0.413 120.005 120.400 0.030 0.000 2.372 234 D HA 0.154 4.831 4.640 0.061 0.000 0.243 234 D C 0.422 176.777 176.300 0.092 0.000 1.121 234 D CA 0.304 54.333 54.000 0.048 0.000 0.898 234 D CB 1.583 42.422 40.800 0.065 0.000 1.202 234 D HN 0.085 nan 8.370 nan 0.000 0.428 235 I N 2.382 123.001 120.570 0.082 0.000 2.396 235 I HA 0.097 4.304 4.170 0.061 0.000 0.289 235 I C 0.153 176.411 176.117 0.234 0.000 1.056 235 I CA -0.093 61.296 61.300 0.150 0.000 1.365 235 I CB 0.261 38.286 38.000 0.042 0.000 1.407 235 I HN 0.031 nan 8.210 nan 0.000 0.509 236 L N 8.439 129.881 121.223 0.364 0.000 2.341 236 L HA 0.599 4.976 4.340 0.061 0.000 0.267 236 L C -2.433 174.677 176.870 0.400 0.000 1.009 236 L CA -2.066 52.984 54.840 0.350 0.000 0.819 236 L CB 2.171 44.404 42.059 0.290 0.000 1.323 236 L HN 0.330 nan 8.230 nan 0.000 0.425 237 P HA 0.193 nan 4.420 nan 0.000 0.284 237 P C -1.320 175.949 177.300 -0.052 0.000 1.253 237 P CA -0.506 62.592 63.100 -0.004 0.000 0.800 237 P CB 1.027 32.741 31.700 0.024 0.000 0.961 238 N N 0.869 119.469 118.700 -0.167 0.000 2.458 238 N HA 0.247 5.024 4.740 0.061 0.000 0.271 238 N C 1.392 176.844 175.510 -0.097 0.000 1.210 238 N CA -0.481 52.510 53.050 -0.098 0.000 0.978 238 N CB 0.630 39.072 38.487 -0.076 0.000 1.206 238 N HN 0.363 nan 8.380 nan 0.000 0.536 239 A N 0.419 123.209 122.820 -0.050 0.000 2.121 239 A HA -0.131 4.226 4.320 0.061 0.000 0.218 239 A C 0.913 178.489 177.584 -0.013 0.000 1.154 239 A CA 1.120 53.142 52.037 -0.024 0.000 0.679 239 A CB -0.844 18.142 19.000 -0.024 0.000 0.795 239 A HN 0.846 nan 8.150 nan 0.000 0.458 240 N N -3.640 115.038 118.700 -0.037 0.000 2.453 240 N HA 0.199 4.976 4.740 0.061 0.000 0.270 240 N C -0.766 174.762 175.510 0.031 0.000 1.195 240 N CA -0.591 52.433 53.050 -0.044 0.000 0.902 240 N CB -0.015 38.435 38.487 -0.061 0.000 1.186 240 N HN 0.233 nan 8.380 nan 0.000 0.510 241 W N 0.993 122.123 121.300 -0.283 0.000 5.361 241 W HA -0.222 4.474 4.660 0.060 0.000 0.385 241 W C -0.159 176.094 176.519 -0.444 0.000 1.458 241 W CA 0.715 57.838 57.345 -0.370 0.000 0.922 241 W CB -2.555 26.734 29.460 -0.285 0.000 2.606 241 W HN 0.463 nan 8.180 nan 0.000 1.450 242 T N -3.903 110.410 114.554 -0.403 0.000 2.838 242 T HA 0.830 5.217 4.350 0.061 0.000 0.292 242 T C -0.267 173.965 174.700 -0.779 0.000 1.113 242 T CA -0.922 60.921 62.100 -0.430 0.000 1.008 242 T CB 2.739 71.540 68.868 -0.112 0.000 1.259 242 T HN 0.163 nan 8.240 nan 0.000 0.520 243 W N -0.425 120.578 121.300 -0.495 0.000 2.967 243 W HA 0.646 5.341 4.660 0.058 0.000 0.342 243 W C -1.330 174.898 176.519 -0.485 0.000 1.162 243 W CA -1.056 55.961 57.345 -0.546 0.000 1.085 243 W CB 2.025 31.104 29.460 -0.635 0.000 1.460 243 W HN 0.798 nan 8.180 nan 0.000 0.584 244 Y N 1.853 122.193 120.300 0.067 0.000 2.442 244 Y HA 0.621 5.202 4.550 0.051 0.000 0.344 244 Y C -1.755 174.325 175.900 0.300 0.000 0.976 244 Y CA -0.999 57.231 58.100 0.215 0.000 1.040 244 Y CB 1.581 40.140 38.460 0.165 0.000 1.228 244 Y HN 0.216 nan 8.280 nan 0.000 0.451 245 L N 6.163 127.243 121.223 -0.239 0.000 2.445 245 L HA 0.627 5.004 4.340 0.061 0.000 0.262 245 L C -1.708 174.841 176.870 -0.535 0.000 0.974 245 L CA -0.693 54.018 54.840 -0.214 0.000 0.822 245 L CB 2.156 44.204 42.059 -0.018 0.000 1.339 245 L HN 0.805 nan 8.230 nan 0.000 0.409 246 R N 3.383 123.662 120.500 -0.368 0.000 2.589 246 R HA 0.936 5.312 4.340 0.061 0.000 0.293 246 R C -1.539 174.607 176.300 -0.255 0.000 0.963 246 R CA -0.390 55.481 56.100 -0.381 0.000 0.905 246 R CB 1.796 31.938 30.300 -0.265 0.000 1.144 246 R HN 0.859 nan 8.270 nan 0.000 0.459 247 A N 2.379 125.050 122.820 -0.248 0.000 2.343 247 A HA 0.483 4.840 4.320 0.061 0.000 0.308 247 A C -0.651 176.977 177.584 0.073 0.000 1.092 247 A CA -0.660 51.305 52.037 -0.119 0.000 0.751 247 A CB 1.501 20.379 19.000 -0.202 0.000 1.203 247 A HN 0.808 nan 8.150 nan 0.000 0.452 248 T N -0.418 114.153 114.554 0.028 0.000 2.932 248 T HA 0.744 5.131 4.350 0.061 0.000 0.289 248 T C -0.852 173.735 174.700 -0.188 0.000 1.039 248 T CA -0.695 61.372 62.100 -0.054 0.000 1.024 248 T CB 1.429 70.222 68.868 -0.125 0.000 1.090 248 T HN 1.183 nan 8.240 nan 0.000 0.496 249 L N 1.857 122.800 121.223 -0.467 0.000 2.476 249 L HA 0.521 4.898 4.340 0.061 0.000 0.269 249 L C -1.425 175.183 176.870 -0.436 0.000 0.965 249 L CA -0.432 54.093 54.840 -0.525 0.000 0.845 249 L CB 2.035 43.555 42.059 -0.898 0.000 1.259 249 L HN 0.860 nan 8.230 nan 0.000 0.403 250 D N 4.188 124.420 120.400 -0.280 0.000 2.339 250 D HA 0.379 5.056 4.640 0.061 0.000 0.241 250 D C -1.239 174.938 176.300 -0.205 0.000 1.183 250 D CA 0.342 54.212 54.000 -0.217 0.000 0.859 250 D CB 1.270 41.981 40.800 -0.148 0.000 1.067 250 D HN 0.376 nan 8.370 nan 0.000 0.484 251 V N 3.154 122.940 119.914 -0.212 0.000 2.925 251 V HA 0.705 4.861 4.120 0.061 0.000 0.311 251 V C -0.522 175.502 176.094 -0.117 0.000 1.104 251 V CA -0.721 61.478 62.300 -0.168 0.000 0.954 251 V CB 1.863 33.559 31.823 -0.212 0.000 1.022 251 V HN 0.753 nan 8.190 nan 0.000 0.427 252 A N 3.342 126.116 122.820 -0.077 0.000 2.540 252 A HA 0.154 4.511 4.320 0.061 0.000 0.239 252 A C 1.245 178.807 177.584 -0.037 0.000 1.061 252 A CA 0.749 52.757 52.037 -0.049 0.000 0.758 252 A CB 0.021 19.003 19.000 -0.031 0.000 0.991 252 A HN 1.044 nan 8.150 nan 0.000 0.502 253 D N 2.638 123.025 120.400 -0.022 0.000 2.158 253 D HA -0.160 4.517 4.640 0.061 0.000 0.197 253 D C 1.790 178.107 176.300 0.028 0.000 0.995 253 D CA 1.926 55.929 54.000 0.006 0.000 0.846 253 D CB -0.047 40.764 40.800 0.018 0.000 0.941 253 D HN 0.684 nan 8.370 nan 0.000 0.456 254 G N -0.108 108.703 108.800 0.018 0.000 2.650 254 G HA2 -0.132 3.865 3.960 0.061 0.000 0.214 254 G HA3 -0.132 3.865 3.960 0.061 0.000 0.214 254 G C 1.296 176.213 174.900 0.028 0.000 1.136 254 G CA 0.025 45.140 45.100 0.026 0.000 0.789 254 G HN 0.339 nan 8.290 nan 0.000 0.536 255 E N -0.013 120.199 120.200 0.020 0.000 2.481 255 E HA 0.299 4.686 4.350 0.061 0.000 0.198 255 E C 2.394 179.018 176.600 0.039 0.000 1.027 255 E CA 0.147 56.561 56.400 0.023 0.000 0.900 255 E CB 0.488 30.190 29.700 0.003 0.000 0.993 255 E HN 0.339 nan 8.360 nan 0.000 0.482 256 A N 1.636 124.489 122.820 0.055 0.000 2.015 256 A HA 0.111 4.468 4.320 0.061 0.000 0.219 256 A C 1.527 179.210 177.584 0.165 0.000 1.163 256 A CA 0.701 52.794 52.037 0.093 0.000 0.646 256 A CB -0.193 18.890 19.000 0.138 0.000 0.806 256 A HN 0.247 nan 8.150 nan 0.000 0.448 257 A N -1.394 121.511 122.820 0.141 0.000 2.511 257 A HA 0.443 4.800 4.320 0.061 0.000 0.242 257 A C 1.645 179.327 177.584 0.162 0.000 1.069 257 A CA 0.586 52.711 52.037 0.146 0.000 0.763 257 A CB -0.582 18.470 19.000 0.088 0.000 1.001 257 A HN 2.012 nan 8.150 nan 0.000 0.498 258 G N 0.852 109.785 108.800 0.223 0.000 2.199 258 G HA2 -0.202 3.795 3.960 0.061 0.000 0.254 258 G HA3 -0.202 3.795 3.960 0.061 0.000 0.254 258 G C 0.113 175.227 174.900 0.357 0.000 0.982 258 G CA 0.366 45.632 45.100 0.276 0.000 0.632 258 G HN 0.796 nan 8.290 nan 0.000 0.529 259 L N 1.853 123.278 121.223 0.337 0.000 2.326 259 L HA 0.623 5.000 4.340 0.061 0.000 0.278 259 L C 0.768 177.858 176.870 0.365 0.000 1.092 259 L CA 0.036 55.072 54.840 0.327 0.000 0.810 259 L CB 1.622 43.840 42.059 0.264 0.000 1.153 259 L HN 0.424 nan 8.230 nan 0.000 0.439 260 S N 1.245 117.040 115.700 0.158 0.000 2.570 260 S HA 0.409 4.916 4.470 0.061 0.000 0.286 260 S C -0.753 173.619 174.600 -0.380 0.000 1.099 260 S CA -0.924 57.130 58.200 -0.244 0.000 0.913 260 S CB 1.753 64.473 63.200 -0.799 0.000 1.085 260 S HN 0.658 nan 8.310 nan 0.000 0.480 261 c N 2.391 120.505 118.600 -0.810 0.000 2.347 261 c HA 0.752 5.358 4.570 0.061 0.000 0.353 261 c C 0.290 174.044 174.090 -0.561 0.000 1.273 261 c CA -0.348 55.325 56.329 -1.093 0.000 1.861 261 c CB -0.417 41.293 42.510 -1.332 0.000 2.420 261 c HN 1.036 nan 8.230 nan 0.000 0.542 262 R N 4.371 124.612 120.500 -0.431 0.000 2.387 262 R HA 0.739 5.116 4.340 0.061 0.000 0.314 262 R C -1.572 174.653 176.300 -0.126 0.000 0.958 262 R CA -0.360 55.635 56.100 -0.175 0.000 0.846 262 R CB 1.277 31.601 30.300 0.040 0.000 1.147 262 R HN 0.644 nan 8.270 nan 0.000 0.447 263 V N 4.775 124.659 119.914 -0.050 0.000 2.448 263 V HA 0.425 4.582 4.120 0.061 0.000 0.295 263 V C -0.495 175.659 176.094 0.101 0.000 1.025 263 V CA -0.817 61.473 62.300 -0.017 0.000 0.859 263 V CB 1.704 33.462 31.823 -0.108 0.000 0.988 263 V HN 0.741 nan 8.190 nan 0.000 0.431 264 K N 4.037 124.561 120.400 0.207 0.000 2.274 264 K HA 0.602 4.959 4.320 0.061 0.000 0.262 264 K C -0.944 175.732 176.600 0.126 0.000 0.961 264 K CA -0.687 55.681 56.287 0.135 0.000 0.833 264 K CB 1.718 34.263 32.500 0.075 0.000 1.102 264 K HN 0.804 nan 8.250 nan 0.000 0.436 265 H N 0.604 119.661 119.070 -0.023 0.000 2.996 265 H HA 0.043 4.636 4.556 0.063 0.000 0.368 265 H C 0.621 175.949 175.328 -0.000 0.000 1.185 265 H CA -0.239 55.791 56.048 -0.031 0.000 1.160 265 H CB 2.107 31.842 29.762 -0.045 0.000 1.820 265 H HN 0.700 nan 8.280 nan 0.000 0.547 266 S N 1.816 117.153 115.700 -0.604 0.000 2.420 266 S HA -0.224 4.282 4.470 0.061 0.000 0.237 266 S C 1.669 176.192 174.600 -0.128 0.000 1.023 266 S CA 1.696 59.684 58.200 -0.353 0.000 0.991 266 S CB -0.418 62.551 63.200 -0.385 0.000 0.792 266 S HN 0.559 nan 8.310 nan 0.000 0.488 267 S N 0.493 116.216 115.700 0.038 0.000 2.558 267 S HA 0.326 4.833 4.470 0.061 0.000 0.217 267 S C 0.835 175.538 174.600 0.172 0.000 0.975 267 S CA -0.285 58.047 58.200 0.219 0.000 0.912 267 S CB -0.420 63.034 63.200 0.423 0.000 0.776 267 S HN 0.534 nan 8.310 nan 0.000 0.526 268 L N 1.687 122.994 121.223 0.140 0.000 3.168 268 L HA 0.444 4.821 4.340 0.061 0.000 0.277 268 L C -0.084 176.815 176.870 0.049 0.000 1.308 268 L CA -0.392 54.508 54.840 0.100 0.000 0.976 268 L CB 0.440 42.568 42.059 0.115 0.000 1.383 268 L HN 0.102 nan 8.230 nan 0.000 0.572 269 E N 1.148 121.366 120.200 0.030 0.000 2.480 269 E HA 0.226 4.613 4.350 0.061 0.000 0.258 269 E C 1.335 177.941 176.600 0.009 0.000 0.984 269 E CA 1.133 57.535 56.400 0.003 0.000 0.930 269 E CB 0.587 30.285 29.700 -0.002 0.000 0.936 269 E HN 0.421 nan 8.360 nan 0.000 0.466 270 G N 4.200 112.998 108.800 -0.002 0.000 2.166 270 G HA2 -0.346 3.651 3.960 0.061 0.000 0.260 270 G HA3 -0.346 3.651 3.960 0.061 0.000 0.260 270 G C 0.339 175.248 174.900 0.014 0.000 0.986 270 G CA 0.723 45.825 45.100 0.002 0.000 0.683 270 G HN 0.574 nan 8.290 nan 0.000 0.527 271 Q N -0.064 119.749 119.800 0.021 0.000 2.038 271 Q HA 0.196 4.573 4.340 0.061 0.000 0.240 271 Q C -0.799 175.222 176.000 0.036 0.000 0.831 271 Q CA -0.624 55.199 55.803 0.034 0.000 1.068 271 Q CB 0.870 29.636 28.738 0.047 0.000 1.241 271 Q HN 0.430 nan 8.270 nan 0.000 0.435 272 D N 1.574 121.989 120.400 0.024 0.000 2.629 272 D HA -0.048 4.629 4.640 0.061 0.000 0.228 272 D C -0.032 176.283 176.300 0.024 0.000 1.127 272 D CA 0.870 54.886 54.000 0.025 0.000 0.855 272 D CB 0.723 41.532 40.800 0.014 0.000 1.180 272 D HN 0.231 nan 8.370 nan 0.000 0.484 273 I N 2.574 123.154 120.570 0.017 0.000 2.441 273 I HA 0.201 4.408 4.170 0.061 0.000 0.287 273 I C 0.364 176.457 176.117 -0.041 0.000 1.049 273 I CA -0.168 61.132 61.300 0.000 0.000 1.381 273 I CB 0.489 38.486 38.000 -0.004 0.000 1.409 273 I HN 0.105 nan 8.210 nan 0.000 0.523 274 I N 7.486 128.031 120.570 -0.043 0.000 2.439 274 I HA 0.381 4.587 4.170 0.061 0.000 0.285 274 I C -0.735 175.304 176.117 -0.130 0.000 1.021 274 I CA -0.357 60.868 61.300 -0.125 0.000 1.091 274 I CB 1.443 39.396 38.000 -0.079 0.000 1.242 274 I HN 0.339 nan 8.210 nan 0.000 0.439 275 L N 6.499 127.585 121.223 -0.227 0.000 2.341 275 L HA 0.516 4.893 4.340 0.061 0.000 0.278 275 L C -1.197 175.568 176.870 -0.175 0.000 1.005 275 L CA -0.816 53.964 54.840 -0.099 0.000 0.818 275 L CB 1.679 43.714 42.059 -0.041 0.000 1.259 275 L HN 0.409 nan 8.230 nan 0.000 0.418 276 Y N 1.354 121.728 120.300 0.124 0.000 2.342 276 Y HA 0.081 4.665 4.550 0.057 0.000 0.334 276 Y C 0.639 176.707 175.900 0.280 0.000 1.067 276 Y CA -0.182 58.037 58.100 0.198 0.000 1.128 276 Y CB 1.693 40.231 38.460 0.130 0.000 1.200 276 Y HN 0.651 nan 8.280 nan 0.000 0.464 277 W N 3.883 125.392 121.300 0.348 0.000 2.407 277 W HA 0.045 4.764 4.660 0.098 0.000 0.305 277 W C -0.311 176.329 176.519 0.202 0.000 1.196 277 W CA 1.262 58.765 57.345 0.264 0.000 1.311 277 W CB 0.409 30.005 29.460 0.228 0.000 1.135 277 W HN 0.424 nan 8.180 nan 0.000 0.514 278 R N 1.556 122.191 120.500 0.226 0.000 2.575 278 R HA 0.197 4.574 4.340 0.061 0.000 0.293 278 R C -0.523 175.859 176.300 0.136 0.000 0.983 278 R CA -0.886 55.256 56.100 0.069 0.000 0.887 278 R CB 1.271 31.618 30.300 0.078 0.000 1.184 278 R HN -0.106 nan 8.270 nan 0.000 0.445 279 N N 2.730 121.431 118.700 0.001 0.000 2.381 279 N HA 0.106 4.882 4.740 0.061 0.000 0.241 279 N C -2.262 173.188 175.510 -0.100 0.000 1.279 279 N CA -1.105 51.849 53.050 -0.159 0.000 0.896 279 N CB 0.062 38.430 38.487 -0.198 0.000 1.118 279 N HN 0.253 nan 8.380 nan 0.000 0.438 280 P HA 0.119 nan 4.420 nan 0.000 0.270 280 P C 0.319 177.592 177.300 -0.044 0.000 1.223 280 P CA -0.096 62.972 63.100 -0.054 0.000 0.785 280 P CB 0.644 32.303 31.700 -0.069 0.000 0.923 905 ? N 0.000 9999.060 9999.000 0.094 0.000 0.000 905 ? HA 0.000 9999.040 9999.000 0.061 0.000 0.000 905 ? CA 0.000 9999.050 9999.000 0.087 0.000 0.000 905 ? CB 0.000 9999.040 9999.000 0.058 0.000 0.000 905 ? HN 0.000 nan 9999.000 nan 0.000 0.000