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 2wrz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENLKLGFLVA QPEEPASQTQ WKFADKAGKD LGFEVIKIAV PDGEKTLNAI DATA SEQUENCE DSLAASGAKG FVISTPDPKL GSAIVAKARG YDMKVIAVDN QFVNAKGKPM DATA SEQUENCE DTVPLVMEAA TKIGERQGQE LYKEMQKRGW DVKESAVMAI TANELDTARR DATA SEQUENCE RTTGSMDALK AAGFPEKQIY QVPTKSEDIP GAFDAANSML VQHPEVKHWL DATA SEQUENCE IVGMNDSTVL GGVRATEGQG FKAADIIGIG INGVDAVSEL SKAQATGFYG DATA SEQUENCE SLLPSPDVHG YKSSEMLYNW VAKDVEPPKF TEVTDVVLIT RDNFKEECEK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.031 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 N N 1.858 120.585 118.700 0.046 0.000 2.411 2 N HA -0.181 4.561 4.740 0.004 0.000 0.286 2 N C -1.333 174.226 175.510 0.081 0.000 1.382 2 N CA 0.065 53.152 53.050 0.062 0.000 0.630 2 N CB -0.403 38.109 38.487 0.042 0.000 0.904 2 N HN 0.498 nan 8.380 nan 0.000 0.516 3 L N 2.164 123.460 121.223 0.122 0.000 2.540 3 L HA 0.256 4.598 4.340 0.004 0.000 0.276 3 L C 0.132 177.105 176.870 0.172 0.000 1.212 3 L CA 0.748 55.670 54.840 0.137 0.000 0.893 3 L CB 0.251 42.420 42.059 0.183 0.000 1.138 3 L HN 0.407 nan 8.230 nan 0.000 0.491 4 K N 6.084 126.554 120.400 0.116 0.000 2.221 4 K HA 0.723 5.046 4.320 0.004 0.000 0.258 4 K C -1.319 175.348 176.600 0.111 0.000 0.944 4 K CA -0.454 55.910 56.287 0.128 0.000 0.823 4 K CB 1.612 34.154 32.500 0.070 0.000 1.113 4 K HN 0.560 nan 8.250 nan 0.000 0.431 5 L N 1.303 122.626 121.223 0.167 0.000 2.431 5 L HA 0.532 4.874 4.340 0.004 0.000 0.266 5 L C 0.186 177.178 176.870 0.203 0.000 0.978 5 L CA -1.121 53.791 54.840 0.120 0.000 0.822 5 L CB 2.257 44.279 42.059 -0.061 0.000 1.310 5 L HN 0.740 nan 8.230 nan 0.000 0.409 6 G N 0.797 109.732 108.800 0.224 0.000 2.448 6 G HA2 0.538 4.501 3.960 0.004 0.000 0.285 6 G HA3 0.538 4.501 3.960 0.004 0.000 0.285 6 G C -1.621 173.499 174.900 0.367 0.000 1.176 6 G CA -0.080 45.176 45.100 0.261 0.000 0.852 6 G HN 0.345 nan 8.290 nan 0.000 0.530 7 F N 1.796 121.901 119.950 0.259 0.000 2.612 7 F HA 0.508 5.038 4.527 0.004 0.000 0.332 7 F C -1.351 174.732 175.800 0.471 0.000 1.167 7 F CA -1.097 57.125 58.000 0.370 0.000 0.970 7 F CB 1.735 40.984 39.000 0.414 0.000 1.234 7 F HN 0.162 nan 8.300 nan 0.000 0.453 8 L N 6.852 128.307 121.223 0.387 0.000 2.305 8 L HA 0.687 5.029 4.340 0.004 0.000 0.284 8 L C -0.655 176.408 176.870 0.322 0.000 1.013 8 L CA -1.120 53.947 54.840 0.377 0.000 0.819 8 L CB 1.546 43.712 42.059 0.179 0.000 1.227 8 L HN 0.401 nan 8.230 nan 0.000 0.417 9 V N 0.175 120.284 119.914 0.326 0.000 2.680 9 V HA 0.866 4.989 4.120 0.004 0.000 0.309 9 V C 0.685 176.811 176.094 0.054 0.000 1.052 9 V CA -0.263 62.099 62.300 0.102 0.000 0.908 9 V CB 1.500 33.226 31.823 -0.163 0.000 1.001 9 V HN 0.741 nan 8.190 nan 0.000 0.431 10 A N 2.626 125.468 122.820 0.036 0.000 1.968 10 A HA 0.100 4.423 4.320 0.004 0.000 0.217 10 A C 1.167 178.752 177.584 0.003 0.000 1.169 10 A CA 1.011 53.067 52.037 0.032 0.000 0.638 10 A CB -0.265 18.756 19.000 0.036 0.000 0.812 10 A HN 0.936 nan 8.150 nan 0.000 0.446 11 Q N -0.497 119.278 119.800 -0.042 0.000 3.064 11 Q HA 0.186 4.529 4.340 0.004 0.000 0.258 11 Q C -2.282 173.646 176.000 -0.120 0.000 0.972 11 Q CA -1.792 53.980 55.803 -0.053 0.000 0.761 11 Q CB 1.497 30.214 28.738 -0.034 0.000 1.281 11 Q HN 0.369 nan 8.270 nan 0.000 0.455 12 P HA -0.137 nan 4.420 nan 0.000 0.226 12 P C 0.670 177.914 177.300 -0.093 0.000 1.153 12 P CA 0.935 63.906 63.100 -0.216 0.000 0.777 12 P CB 0.568 32.252 31.700 -0.026 0.000 0.794 13 E N -0.023 120.154 120.200 -0.037 0.000 2.347 13 E HA -0.023 4.330 4.350 0.004 0.000 0.196 13 E C 0.584 177.170 176.600 -0.023 0.000 1.008 13 E CA 0.602 56.997 56.400 -0.010 0.000 0.852 13 E CB -0.214 29.489 29.700 0.005 0.000 0.783 13 E HN 0.377 nan 8.360 nan 0.000 0.505 14 E N 1.157 121.328 120.200 -0.049 0.000 2.344 14 E HA 0.027 4.380 4.350 0.004 0.000 0.270 14 E C -1.645 174.927 176.600 -0.046 0.000 1.021 14 E CA -1.942 54.432 56.400 -0.042 0.000 0.887 14 E CB 0.798 30.470 29.700 -0.048 0.000 0.997 14 E HN -0.100 nan 8.360 nan 0.000 0.429 15 P HA -0.269 nan 4.420 nan 0.000 0.217 15 P C 1.060 178.345 177.300 -0.025 0.000 1.158 15 P CA 2.272 65.365 63.100 -0.011 0.000 0.887 15 P CB 0.200 31.900 31.700 0.000 0.000 0.792 16 A N -0.887 121.909 122.820 -0.040 0.000 1.908 16 A HA -0.216 4.107 4.320 0.004 0.000 0.218 16 A C 2.429 179.967 177.584 -0.078 0.000 1.181 16 A CA 2.389 54.392 52.037 -0.056 0.000 0.627 16 A CB -1.579 17.386 19.000 -0.058 0.000 0.818 16 A HN 0.155 nan 8.150 nan 0.000 0.445 17 S N -0.560 115.066 115.700 -0.123 0.000 2.368 17 S HA -0.217 4.256 4.470 0.004 0.000 0.225 17 S C 2.123 176.527 174.600 -0.326 0.000 1.030 17 S CA 1.630 59.675 58.200 -0.258 0.000 0.999 17 S CB -0.339 62.655 63.200 -0.343 0.000 0.844 17 S HN 0.704 nan 8.310 nan 0.000 0.459 18 Q N 0.197 119.898 119.800 -0.165 0.000 2.124 18 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 18 Q C 2.266 178.320 176.000 0.089 0.000 0.977 18 Q CA 1.654 57.463 55.803 0.011 0.000 0.850 18 Q CB -0.378 28.396 28.738 0.060 0.000 0.901 18 Q HN 0.470 nan 8.270 nan 0.000 0.429 19 T N 0.746 115.332 114.554 0.054 0.000 2.777 19 T HA -0.174 4.179 4.350 0.004 0.000 0.266 19 T C 1.689 176.480 174.700 0.152 0.000 1.040 19 T CA 1.121 63.298 62.100 0.129 0.000 1.141 19 T CB -0.137 68.755 68.868 0.041 0.000 0.868 19 T HN 0.310 nan 8.240 nan 0.000 0.444 20 Q N -0.524 119.280 119.800 0.007 0.000 2.061 20 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 20 Q C 2.226 178.108 176.000 -0.196 0.000 0.984 20 Q CA 1.410 57.165 55.803 -0.079 0.000 0.846 20 Q CB -0.144 28.544 28.738 -0.084 0.000 0.902 20 Q HN 0.546 nan 8.270 nan 0.000 0.421 21 W N 1.255 122.398 121.300 -0.262 0.000 2.379 21 W HA -0.114 4.549 4.660 0.005 0.000 0.307 21 W C 2.233 178.668 176.519 -0.140 0.000 1.200 21 W CA 0.799 57.984 57.345 -0.266 0.000 1.297 21 W CB -0.765 28.637 29.460 -0.098 0.000 1.140 21 W HN 0.163 nan 8.180 nan 0.000 0.507 22 K N -0.475 120.049 120.400 0.207 0.000 2.034 22 K HA -0.236 4.087 4.320 0.004 0.000 0.214 22 K C 1.959 178.561 176.600 0.003 0.000 1.051 22 K CA 2.092 58.435 56.287 0.094 0.000 0.931 22 K CB -0.759 31.831 32.500 0.150 0.000 0.715 22 K HN -0.018 nan 8.250 nan 0.000 0.446 23 F N 0.132 120.099 119.950 0.028 0.000 2.615 23 F HA 0.132 4.662 4.527 0.005 0.000 0.297 23 F C 2.138 177.975 175.800 0.061 0.000 1.124 23 F CA 0.618 58.680 58.000 0.104 0.000 1.451 23 F CB -0.096 39.000 39.000 0.161 0.000 1.103 23 F HN 0.152 nan 8.300 nan 0.000 0.569 24 A N -0.284 122.570 122.820 0.057 0.000 1.898 24 A HA -0.119 4.204 4.320 0.004 0.000 0.214 24 A C 2.007 179.566 177.584 -0.042 0.000 1.183 24 A CA 1.608 53.644 52.037 -0.000 0.000 0.622 24 A CB -0.584 18.321 19.000 -0.158 0.000 0.824 24 A HN 0.162 nan 8.150 nan 0.000 0.444 25 D N 0.057 120.412 120.400 -0.075 0.000 2.117 25 D HA -0.118 4.525 4.640 0.004 0.000 0.197 25 D C 1.909 178.096 176.300 -0.189 0.000 0.987 25 D CA 1.209 55.125 54.000 -0.140 0.000 0.829 25 D CB -0.182 40.548 40.800 -0.116 0.000 0.961 25 D HN 0.459 nan 8.370 nan 0.000 0.460 26 K N 0.510 120.826 120.400 -0.141 0.000 2.057 26 K HA -0.055 4.267 4.320 0.004 0.000 0.207 26 K C 2.142 178.707 176.600 -0.058 0.000 1.049 26 K CA 1.045 57.278 56.287 -0.089 0.000 0.931 26 K CB -0.077 32.376 32.500 -0.078 0.000 0.714 26 K HN 0.017 nan 8.250 nan 0.000 0.440 27 A N 1.436 124.122 122.820 -0.223 0.000 1.883 27 A HA -0.130 4.192 4.320 0.004 0.000 0.217 27 A C 2.437 179.654 177.584 -0.611 0.000 1.186 27 A CA 2.066 53.774 52.037 -0.550 0.000 0.624 27 A CB -1.352 17.269 19.000 -0.633 0.000 0.822 27 A HN 0.432 nan 8.150 nan 0.000 0.444 28 G N -0.494 107.761 108.800 -0.907 0.000 2.491 28 G HA2 -0.290 3.673 3.960 0.004 0.000 0.218 28 G HA3 -0.290 3.673 3.960 0.004 0.000 0.218 28 G C 1.818 176.236 174.900 -0.804 0.000 1.180 28 G CA 1.609 45.780 45.100 -1.548 0.000 0.774 28 G HN 0.474 nan 8.290 nan 0.000 0.562 29 K N 0.442 120.577 120.400 -0.443 0.000 2.032 29 K HA -0.073 4.249 4.320 0.004 0.000 0.209 29 K C 2.345 178.817 176.600 -0.212 0.000 1.048 29 K CA 1.634 57.764 56.287 -0.262 0.000 0.927 29 K CB -0.771 31.625 32.500 -0.174 0.000 0.712 29 K HN 0.446 nan 8.250 nan 0.000 0.441 30 D N -0.074 120.219 120.400 -0.177 0.000 2.218 30 D HA -0.029 4.614 4.640 0.004 0.000 0.204 30 D C 1.452 177.673 176.300 -0.132 0.000 0.976 30 D CA 1.028 54.977 54.000 -0.086 0.000 0.853 30 D CB 0.084 40.917 40.800 0.055 0.000 0.939 30 D HN 0.262 nan 8.370 nan 0.000 0.481 31 L N -1.888 119.172 121.223 -0.273 0.000 2.920 31 L HA 0.326 4.668 4.340 0.004 0.000 0.257 31 L C 0.802 177.461 176.870 -0.352 0.000 1.150 31 L CA 0.062 54.675 54.840 -0.378 0.000 0.959 31 L CB 0.829 42.519 42.059 -0.614 0.000 1.321 31 L HN -0.001 nan 8.230 nan 0.000 0.555 32 G N 1.598 110.239 108.800 -0.264 0.000 2.452 32 G HA2 -0.250 3.712 3.960 0.004 0.000 0.275 32 G HA3 -0.250 3.712 3.960 0.004 0.000 0.275 32 G C -0.396 174.563 174.900 0.099 0.000 1.131 32 G CA 0.118 45.166 45.100 -0.086 0.000 1.031 32 G HN 0.287 nan 8.290 nan 0.000 0.511 33 F N -2.042 117.883 119.950 -0.042 0.000 2.662 33 F HA 0.855 5.385 4.527 0.004 0.000 0.312 33 F C -0.531 175.274 175.800 0.009 0.000 1.113 33 F CA -1.886 56.137 58.000 0.040 0.000 0.951 33 F CB 1.385 40.469 39.000 0.140 0.000 1.344 33 F HN 0.181 nan 8.300 nan 0.000 0.462 34 E N 1.497 121.837 120.200 0.234 0.000 2.216 34 E HA 0.552 4.904 4.350 0.004 0.000 0.279 34 E C -1.510 175.227 176.600 0.229 0.000 0.997 34 E CA -0.880 55.582 56.400 0.103 0.000 0.817 34 E CB 1.949 31.692 29.700 0.072 0.000 1.096 34 E HN 0.639 nan 8.360 nan 0.000 0.393 35 V N 6.497 126.480 119.914 0.114 0.000 2.364 35 V HA 0.247 4.369 4.120 0.004 0.000 0.272 35 V C 0.205 176.327 176.094 0.047 0.000 1.036 35 V CA -0.403 61.994 62.300 0.161 0.000 0.880 35 V CB 0.868 32.760 31.823 0.115 0.000 0.991 35 V HN 0.604 nan 8.190 nan 0.000 0.460 36 I N 5.803 126.418 120.570 0.074 0.000 2.297 36 I HA 0.343 4.516 4.170 0.004 0.000 0.291 36 I C 0.236 176.335 176.117 -0.029 0.000 1.033 36 I CA -0.384 60.912 61.300 -0.007 0.000 1.253 36 I CB 0.706 38.711 38.000 0.008 0.000 1.396 36 I HN 0.510 nan 8.210 nan 0.000 0.476 37 K N 7.872 128.140 120.400 -0.219 0.000 2.234 37 K HA 0.690 5.012 4.320 0.004 0.000 0.277 37 K C -0.824 175.631 176.600 -0.242 0.000 1.038 37 K CA -0.318 55.704 56.287 -0.442 0.000 0.888 37 K CB 1.592 33.275 32.500 -1.362 0.000 1.091 37 K HN 0.500 nan 8.250 nan 0.000 0.467 38 I N 1.734 122.381 120.570 0.129 0.000 2.619 38 I HA 0.337 4.510 4.170 0.004 0.000 0.292 38 I C -0.396 175.972 176.117 0.419 0.000 1.100 38 I CA -1.160 60.252 61.300 0.187 0.000 1.043 38 I CB 2.143 40.191 38.000 0.080 0.000 1.239 38 I HN 0.577 nan 8.210 nan 0.000 0.420 39 A N 4.748 127.787 122.820 0.366 0.000 2.354 39 A HA 0.627 4.949 4.320 0.004 0.000 0.269 39 A C 0.102 177.786 177.584 0.167 0.000 1.109 39 A CA -0.320 51.900 52.037 0.305 0.000 0.800 39 A CB 0.605 19.755 19.000 0.250 0.000 1.045 39 A HN 0.802 nan 8.150 nan 0.000 0.489 40 V N 0.486 120.477 119.914 0.127 0.000 2.464 40 V HA 0.348 4.471 4.120 0.004 0.000 0.255 40 V C -2.248 173.878 176.094 0.053 0.000 0.946 40 V CA -0.879 61.467 62.300 0.077 0.000 0.988 40 V CB 0.840 32.705 31.823 0.069 0.000 1.210 40 V HN 0.679 nan 8.190 nan 0.000 0.523 41 P HA 0.079 nan 4.420 nan 0.000 0.233 41 P C -0.056 177.256 177.300 0.021 0.000 1.167 41 P CA 1.142 64.261 63.100 0.031 0.000 0.770 41 P CB 0.268 31.986 31.700 0.030 0.000 0.837 42 D N -3.471 116.939 120.400 0.018 0.000 2.626 42 D HA 0.345 4.988 4.640 0.004 0.000 0.278 42 D C 1.305 177.606 176.300 0.001 0.000 1.211 42 D CA -0.835 53.169 54.000 0.008 0.000 0.903 42 D CB -0.168 40.636 40.800 0.007 0.000 1.408 42 D HN -0.203 nan 8.370 nan 0.000 0.454 43 G N -0.655 108.140 108.800 -0.008 0.000 2.432 43 G HA2 -0.262 3.701 3.960 0.004 0.000 0.219 43 G HA3 -0.262 3.701 3.960 0.004 0.000 0.219 43 G C 1.095 175.987 174.900 -0.012 0.000 1.135 43 G CA 0.934 46.023 45.100 -0.017 0.000 0.767 43 G HN 0.624 nan 8.290 nan 0.000 0.550 44 E N 0.304 120.501 120.200 -0.006 0.000 2.031 44 E HA -0.088 4.265 4.350 0.004 0.000 0.193 44 E C 2.397 178.997 176.600 -0.001 0.000 0.994 44 E CA 0.948 57.347 56.400 -0.003 0.000 0.800 44 E CB -0.016 29.684 29.700 0.001 0.000 0.752 44 E HN 0.318 nan 8.360 nan 0.000 0.447 45 K N -0.290 120.113 120.400 0.004 0.000 2.217 45 K HA -0.051 4.272 4.320 0.004 0.000 0.202 45 K C 2.158 178.758 176.600 0.000 0.000 1.051 45 K CA 1.233 57.525 56.287 0.008 0.000 0.952 45 K CB -0.031 32.482 32.500 0.021 0.000 0.736 45 K HN 0.137 nan 8.250 nan 0.000 0.453 46 T N 2.434 116.986 114.554 -0.004 0.000 2.643 46 T HA -0.118 4.235 4.350 0.004 0.000 0.264 46 T C 1.958 176.636 174.700 -0.038 0.000 1.045 46 T CA 1.156 63.245 62.100 -0.018 0.000 1.155 46 T CB -0.263 68.595 68.868 -0.017 0.000 0.863 46 T HN 0.113 nan 8.240 nan 0.000 0.420 47 L N 1.125 122.335 121.223 -0.021 0.000 2.042 47 L HA -0.143 4.200 4.340 0.004 0.000 0.210 47 L C 2.596 179.463 176.870 -0.004 0.000 1.076 47 L CA 1.049 55.884 54.840 -0.009 0.000 0.749 47 L CB -0.738 41.320 42.059 -0.001 0.000 0.893 47 L HN 0.216 nan 8.230 nan 0.000 0.432 48 N N 0.486 119.181 118.700 -0.008 0.000 2.120 48 N HA -0.166 4.576 4.740 0.004 0.000 0.188 48 N C 1.895 177.385 175.510 -0.034 0.000 1.024 48 N CA 1.633 54.678 53.050 -0.009 0.000 0.852 48 N CB -0.407 38.078 38.487 -0.005 0.000 1.003 48 N HN 0.327 nan 8.380 nan 0.000 0.424 49 A N 1.050 123.836 122.820 -0.056 0.000 1.933 49 A HA -0.062 4.261 4.320 0.004 0.000 0.218 49 A C 2.317 179.796 177.584 -0.174 0.000 1.175 49 A CA 0.893 52.873 52.037 -0.095 0.000 0.628 49 A CB -0.649 18.302 19.000 -0.082 0.000 0.814 49 A HN 0.234 nan 8.150 nan 0.000 0.444 50 I N -0.155 120.293 120.570 -0.202 0.000 2.179 50 I HA -0.240 3.933 4.170 0.004 0.000 0.242 50 I C 1.915 177.974 176.117 -0.096 0.000 1.088 50 I CA 1.494 62.661 61.300 -0.222 0.000 1.357 50 I CB -0.511 37.418 38.000 -0.117 0.000 1.051 50 I HN 0.227 nan 8.210 nan 0.000 0.409 51 D N 0.278 120.680 120.400 0.003 0.000 2.123 51 D HA -0.184 4.458 4.640 0.004 0.000 0.196 51 D C 2.312 178.512 176.300 -0.167 0.000 0.992 51 D CA 1.556 55.545 54.000 -0.018 0.000 0.833 51 D CB -0.228 40.610 40.800 0.064 0.000 0.954 51 D HN 0.169 nan 8.370 nan 0.000 0.455 52 S N -0.245 115.387 115.700 -0.114 0.000 2.356 52 S HA -0.086 4.387 4.470 0.004 0.000 0.223 52 S C 2.173 176.692 174.600 -0.136 0.000 1.032 52 S CA 0.606 58.741 58.200 -0.108 0.000 1.005 52 S CB -0.286 62.870 63.200 -0.074 0.000 0.867 52 S HN 0.165 nan 8.310 nan 0.000 0.449 53 L N 1.081 122.210 121.223 -0.158 0.000 2.012 53 L HA -0.132 4.210 4.340 0.004 0.000 0.210 53 L C 2.950 179.710 176.870 -0.183 0.000 1.073 53 L CA 1.372 56.126 54.840 -0.144 0.000 0.748 53 L CB -0.786 41.181 42.059 -0.153 0.000 0.891 53 L HN 0.418 nan 8.230 nan 0.000 0.431 54 A N 0.010 122.627 122.820 -0.337 0.000 1.892 54 A HA -0.261 4.062 4.320 0.004 0.000 0.218 54 A C 2.496 179.882 177.584 -0.330 0.000 1.188 54 A CA 2.118 53.853 52.037 -0.504 0.000 0.631 54 A CB -0.890 17.282 19.000 -1.380 0.000 0.822 54 A HN 0.440 nan 8.150 nan 0.000 0.447 55 A N -0.863 121.789 122.820 -0.281 0.000 1.972 55 A HA -0.020 4.302 4.320 0.004 0.000 0.219 55 A C 2.303 179.823 177.584 -0.107 0.000 1.169 55 A CA 1.886 53.826 52.037 -0.162 0.000 0.635 55 A CB -0.697 18.230 19.000 -0.123 0.000 0.810 55 A HN 0.460 nan 8.150 nan 0.000 0.446 56 S N -1.524 114.114 115.700 -0.102 0.000 2.515 56 S HA 0.289 4.762 4.470 0.004 0.000 0.231 56 S C 1.421 175.989 174.600 -0.054 0.000 0.987 56 S CA 0.928 59.088 58.200 -0.065 0.000 0.936 56 S CB -0.129 63.038 63.200 -0.054 0.000 0.766 56 S HN 1.668 nan 8.310 nan 0.000 0.528 57 G N 1.172 109.929 108.800 -0.072 0.000 2.132 57 G HA2 -0.141 3.822 3.960 0.004 0.000 0.228 57 G HA3 -0.141 3.822 3.960 0.004 0.000 0.228 57 G C 0.111 174.991 174.900 -0.033 0.000 1.000 57 G CA -0.125 44.944 45.100 -0.052 0.000 0.693 57 G HN 0.827 nan 8.290 nan 0.000 0.515 58 A N -0.296 122.505 122.820 -0.032 0.000 2.445 58 A HA 0.635 4.958 4.320 0.004 0.000 0.242 58 A C 1.279 178.863 177.584 0.000 0.000 1.075 58 A CA 0.610 52.649 52.037 0.004 0.000 0.777 58 A CB 0.410 19.426 19.000 0.028 0.000 1.013 58 A HN 0.194 nan 8.150 nan 0.000 0.493 59 K N 0.818 121.214 120.400 -0.006 0.000 2.358 59 K HA 0.268 4.591 4.320 0.004 0.000 0.197 59 K C 0.623 177.179 176.600 -0.074 0.000 1.025 59 K CA 0.912 57.171 56.287 -0.047 0.000 1.104 59 K CB 0.670 33.124 32.500 -0.077 0.000 0.855 59 K HN 0.987 nan 8.250 nan 0.000 0.531 60 G N 1.087 109.884 108.800 -0.006 0.000 2.349 60 G HA2 0.451 4.414 3.960 0.004 0.000 0.294 60 G HA3 0.451 4.414 3.960 0.004 0.000 0.294 60 G C -1.873 173.114 174.900 0.145 0.000 1.380 60 G CA -0.936 44.145 45.100 -0.032 0.000 0.811 60 G HN 0.041 nan 8.290 nan 0.000 0.519 61 F N -1.702 118.219 119.950 -0.048 0.000 2.678 61 F HA 0.767 5.297 4.527 0.004 0.000 0.308 61 F C -1.085 174.686 175.800 -0.048 0.000 1.118 61 F CA -1.459 56.529 58.000 -0.020 0.000 0.959 61 F CB 1.233 40.240 39.000 0.012 0.000 1.305 61 F HN 0.469 nan 8.300 nan 0.000 0.443 62 V N 3.508 123.431 119.914 0.015 0.000 2.481 62 V HA 0.559 4.682 4.120 0.004 0.000 0.286 62 V C -0.304 175.723 176.094 -0.111 0.000 1.042 62 V CA -0.650 61.520 62.300 -0.216 0.000 0.928 62 V CB 1.550 33.031 31.823 -0.569 0.000 0.986 62 V HN 0.847 nan 8.190 nan 0.000 0.462 63 I N 2.959 123.524 120.570 -0.008 0.000 2.582 63 I HA 0.461 4.634 4.170 0.004 0.000 0.292 63 I C -0.157 176.018 176.117 0.097 0.000 1.066 63 I CA -0.165 61.210 61.300 0.126 0.000 1.053 63 I CB 2.248 40.497 38.000 0.415 0.000 1.241 63 I HN 0.602 nan 8.210 nan 0.000 0.421 64 S N 5.429 121.186 115.700 0.095 0.000 2.592 64 S HA 0.199 4.671 4.470 0.004 0.000 0.305 64 S C 0.068 174.754 174.600 0.143 0.000 1.118 64 S CA -0.259 58.021 58.200 0.133 0.000 1.075 64 S CB -0.026 63.246 63.200 0.121 0.000 1.107 64 S HN 0.736 nan 8.310 nan 0.000 0.503 65 T N 5.471 120.137 114.554 0.187 0.000 2.946 65 T HA 0.165 4.518 4.350 0.004 0.000 0.311 65 T C -1.355 173.386 174.700 0.068 0.000 1.063 65 T CA -1.101 61.065 62.100 0.110 0.000 1.139 65 T CB 0.653 69.550 68.868 0.048 0.000 0.994 65 T HN 0.457 nan 8.240 nan 0.000 0.547 66 P HA 0.174 nan 4.420 nan 0.000 0.236 66 P C -0.212 177.097 177.300 0.014 0.000 1.177 66 P CA 0.602 63.717 63.100 0.026 0.000 0.773 66 P CB 0.278 31.989 31.700 0.018 0.000 0.878 67 D N -0.868 119.530 120.400 -0.003 0.000 2.764 67 D HA 0.210 4.853 4.640 0.004 0.000 0.227 67 D C -2.294 173.982 176.300 -0.039 0.000 1.347 67 D CA -2.121 51.871 54.000 -0.014 0.000 0.953 67 D CB 1.460 42.247 40.800 -0.022 0.000 1.476 67 D HN -0.310 nan 8.370 nan 0.000 0.585 68 P HA -0.109 nan 4.420 nan 0.000 0.218 68 P C 0.605 177.872 177.300 -0.054 0.000 1.146 68 P CA 1.099 64.204 63.100 0.008 0.000 0.813 68 P CB 0.241 31.974 31.700 0.057 0.000 0.778 69 K N -0.800 119.571 120.400 -0.049 0.000 2.525 69 K HA 0.100 4.423 4.320 0.004 0.000 0.192 69 K C 1.453 177.997 176.600 -0.094 0.000 1.029 69 K CA 0.233 56.489 56.287 -0.052 0.000 1.029 69 K CB -0.343 32.140 32.500 -0.027 0.000 0.814 69 K HN 0.237 nan 8.250 nan 0.000 0.503 70 L N -0.165 120.965 121.223 -0.154 0.000 2.554 70 L HA -0.001 4.341 4.340 0.004 0.000 0.226 70 L C 2.180 178.862 176.870 -0.312 0.000 1.137 70 L CA 0.152 54.875 54.840 -0.194 0.000 0.863 70 L CB -0.375 41.574 42.059 -0.184 0.000 0.985 70 L HN 0.283 nan 8.230 nan 0.000 0.451 71 G N -0.003 108.551 108.800 -0.410 0.000 2.491 71 G HA2 -0.297 3.666 3.960 0.004 0.000 0.218 71 G HA3 -0.297 3.666 3.960 0.004 0.000 0.218 71 G C 1.687 176.497 174.900 -0.149 0.000 1.180 71 G CA 1.110 45.887 45.100 -0.538 0.000 0.774 71 G HN 0.390 nan 8.290 nan 0.000 0.562 72 S N 1.315 116.983 115.700 -0.053 0.000 2.365 72 S HA -0.108 4.364 4.470 0.004 0.000 0.225 72 S C 2.776 177.368 174.600 -0.014 0.000 1.039 72 S CA 1.504 59.702 58.200 -0.003 0.000 1.033 72 S CB -0.571 62.626 63.200 -0.004 0.000 0.887 72 S HN 0.646 nan 8.310 nan 0.000 0.447 73 A N 1.119 123.912 122.820 -0.046 0.000 1.933 73 A HA -0.008 4.315 4.320 0.004 0.000 0.218 73 A C 2.112 179.688 177.584 -0.014 0.000 1.175 73 A CA 1.123 53.139 52.037 -0.035 0.000 0.628 73 A CB -0.672 18.301 19.000 -0.045 0.000 0.814 73 A HN 0.476 nan 8.150 nan 0.000 0.444 74 I N -0.740 119.811 120.570 -0.033 0.000 2.202 74 I HA -0.201 3.972 4.170 0.004 0.000 0.242 74 I C 2.377 178.593 176.117 0.165 0.000 1.091 74 I CA 1.069 62.408 61.300 0.065 0.000 1.368 74 I CB -0.278 37.716 38.000 -0.009 0.000 1.058 74 I HN 0.152 nan 8.210 nan 0.000 0.410 75 V N 0.946 120.950 119.914 0.149 0.000 2.295 75 V HA -0.314 3.808 4.120 0.004 0.000 0.246 75 V C 2.677 178.819 176.094 0.080 0.000 1.049 75 V CA 2.110 64.501 62.300 0.152 0.000 1.024 75 V CB -0.988 30.931 31.823 0.160 0.000 0.648 75 V HN 0.504 nan 8.190 nan 0.000 0.447 76 A N -0.435 122.410 122.820 0.041 0.000 1.902 76 A HA -0.261 4.061 4.320 0.004 0.000 0.217 76 A C 2.343 179.903 177.584 -0.041 0.000 1.181 76 A CA 2.216 54.251 52.037 -0.003 0.000 0.623 76 A CB -0.466 18.524 19.000 -0.017 0.000 0.818 76 A HN 0.532 nan 8.150 nan 0.000 0.443 77 K N -0.380 120.002 120.400 -0.030 0.000 2.001 77 K HA -0.049 4.274 4.320 0.004 0.000 0.208 77 K C 2.201 178.766 176.600 -0.059 0.000 1.048 77 K CA 1.183 57.408 56.287 -0.104 0.000 0.932 77 K CB -0.365 32.122 32.500 -0.021 0.000 0.715 77 K HN 0.329 nan 8.250 nan 0.000 0.437 78 A N 1.712 124.621 122.820 0.149 0.000 1.908 78 A HA -0.229 4.093 4.320 0.004 0.000 0.218 78 A C 2.159 179.810 177.584 0.111 0.000 1.181 78 A CA 1.844 54.032 52.037 0.252 0.000 0.627 78 A CB -0.649 18.532 19.000 0.302 0.000 0.818 78 A HN 0.450 nan 8.150 nan 0.000 0.445 79 R N -0.624 119.895 120.500 0.032 0.000 2.081 79 R HA -0.097 4.246 4.340 0.004 0.000 0.235 79 R C 2.189 178.470 176.300 -0.031 0.000 1.131 79 R CA 1.534 57.631 56.100 -0.005 0.000 0.960 79 R CB -0.692 29.603 30.300 -0.008 0.000 0.856 79 R HN 0.442 nan 8.270 nan 0.000 0.436 80 G N -0.897 107.838 108.800 -0.109 0.000 2.471 80 G HA2 -0.218 3.745 3.960 0.004 0.000 0.219 80 G HA3 -0.218 3.745 3.960 0.004 0.000 0.219 80 G C 0.550 175.387 174.900 -0.106 0.000 1.125 80 G CA 0.397 45.395 45.100 -0.170 0.000 0.775 80 G HN 0.346 nan 8.290 nan 0.000 0.548 81 Y N -0.372 119.935 120.300 0.011 0.000 2.458 81 Y HA 0.213 4.766 4.550 0.004 0.000 0.256 81 Y C 0.893 176.788 175.900 -0.009 0.000 1.159 81 Y CA -1.090 57.014 58.100 0.008 0.000 1.261 81 Y CB 0.054 38.531 38.460 0.028 0.000 1.119 81 Y HN 0.259 nan 8.280 nan 0.000 0.524 82 D N 0.620 121.085 120.400 0.109 0.000 2.697 82 D HA -0.233 4.410 4.640 0.004 0.000 0.238 82 D C -0.559 175.733 176.300 -0.013 0.000 1.152 82 D CA 0.700 54.710 54.000 0.017 0.000 0.666 82 D CB -0.931 39.871 40.800 0.004 0.000 1.037 82 D HN 0.228 nan 8.370 nan 0.000 0.423 83 M N 0.918 120.526 119.600 0.013 0.000 2.243 83 M HA 0.276 4.758 4.480 0.004 0.000 0.324 83 M C 0.318 176.500 176.300 -0.197 0.000 1.031 83 M CA -1.004 54.284 55.300 -0.021 0.000 0.949 83 M CB 1.906 34.617 32.600 0.185 0.000 1.615 83 M HN -0.244 nan 8.290 nan 0.000 0.430 84 K N 2.546 122.710 120.400 -0.392 0.000 2.350 84 K HA 0.402 4.725 4.320 0.004 0.000 0.279 84 K C -0.781 175.455 176.600 -0.607 0.000 1.027 84 K CA -0.165 55.710 56.287 -0.688 0.000 0.969 84 K CB 0.818 32.699 32.500 -1.031 0.000 0.954 84 K HN 0.452 nan 8.250 nan 0.000 0.474 85 V N 4.802 124.399 119.914 -0.528 0.000 2.487 85 V HA 0.476 4.598 4.120 0.004 0.000 0.298 85 V C 0.104 176.075 176.094 -0.204 0.000 1.028 85 V CA -0.823 61.131 62.300 -0.576 0.000 0.860 85 V CB 1.503 33.066 31.823 -0.432 0.000 0.991 85 V HN 0.555 nan 8.190 nan 0.000 0.427 86 I N 3.543 123.970 120.570 -0.237 0.000 2.436 86 I HA 0.682 4.854 4.170 0.004 0.000 0.289 86 I C 0.413 176.412 176.117 -0.197 0.000 1.010 86 I CA -0.698 60.518 61.300 -0.140 0.000 1.098 86 I CB 2.003 39.974 38.000 -0.049 0.000 1.266 86 I HN 0.697 nan 8.210 nan 0.000 0.434 87 A N 6.172 128.829 122.820 -0.271 0.000 2.366 87 A HA 0.566 4.889 4.320 0.004 0.000 0.272 87 A C -0.537 176.993 177.584 -0.090 0.000 1.135 87 A CA -0.283 51.618 52.037 -0.225 0.000 0.804 87 A CB 0.979 19.683 19.000 -0.493 0.000 1.064 87 A HN 0.507 nan 8.150 nan 0.000 0.499 88 V N 3.007 122.910 119.914 -0.017 0.000 2.581 88 V HA 0.515 4.638 4.120 0.004 0.000 0.303 88 V C 0.287 176.447 176.094 0.111 0.000 1.041 88 V CA 0.306 62.630 62.300 0.040 0.000 0.907 88 V CB 1.221 33.089 31.823 0.074 0.000 0.994 88 V HN 1.131 nan 8.190 nan 0.000 0.442 89 D N 2.906 123.391 120.400 0.141 0.000 3.322 89 D HA -0.178 4.465 4.640 0.004 0.000 0.190 89 D C 0.214 176.597 176.300 0.139 0.000 1.485 89 D CA 2.230 56.338 54.000 0.181 0.000 2.184 89 D CB -0.782 40.135 40.800 0.195 0.000 1.315 89 D HN 0.700 nan 8.370 nan 0.000 0.435 90 N N 1.524 120.306 118.700 0.136 0.000 2.443 90 N HA 0.242 4.985 4.740 0.004 0.000 0.269 90 N C -0.380 175.237 175.510 0.178 0.000 0.985 90 N CA -0.281 52.855 53.050 0.142 0.000 0.921 90 N CB 1.945 40.520 38.487 0.147 0.000 1.195 90 N HN 0.320 nan 8.380 nan 0.000 0.492 91 Q N 1.922 121.803 119.800 0.135 0.000 2.332 91 Q HA 0.160 4.503 4.340 0.004 0.000 0.263 91 Q C -0.567 175.610 176.000 0.296 0.000 0.979 91 Q CA -0.220 55.662 55.803 0.132 0.000 0.885 91 Q CB 0.487 29.258 28.738 0.055 0.000 1.218 91 Q HN 0.274 nan 8.270 nan 0.000 0.405 92 F N 2.725 122.692 119.950 0.028 0.000 2.506 92 F HA 0.216 4.746 4.527 0.004 0.000 0.351 92 F C 0.536 176.347 175.800 0.017 0.000 1.136 92 F CA -0.709 57.307 58.000 0.027 0.000 1.298 92 F CB 0.476 39.494 39.000 0.031 0.000 1.145 92 F HN 0.368 nan 8.300 nan 0.000 0.593 93 V N 0.243 120.265 119.914 0.180 0.000 3.040 93 V HA 0.658 4.781 4.120 0.004 0.000 0.312 93 V C -0.522 175.612 176.094 0.067 0.000 1.115 93 V CA -1.259 61.101 62.300 0.100 0.000 0.998 93 V CB 1.720 33.578 31.823 0.060 0.000 1.042 93 V HN 0.746 nan 8.190 nan 0.000 0.433 94 N N 2.173 120.904 118.700 0.051 0.000 2.374 94 N HA 0.541 5.284 4.740 0.004 0.000 0.284 94 N C 1.011 176.531 175.510 0.016 0.000 1.280 94 N CA -0.001 53.069 53.050 0.033 0.000 0.963 94 N CB 0.321 38.828 38.487 0.033 0.000 1.141 94 N HN 0.988 nan 8.380 nan 0.000 0.565 95 A N -1.300 121.526 122.820 0.010 0.000 2.121 95 A HA -0.054 4.269 4.320 0.004 0.000 0.218 95 A C 1.444 179.032 177.584 0.006 0.000 1.154 95 A CA 0.959 52.998 52.037 0.004 0.000 0.679 95 A CB -0.574 18.427 19.000 0.002 0.000 0.795 95 A HN 0.649 nan 8.150 nan 0.000 0.458 96 K N -1.608 118.797 120.400 0.009 0.000 2.358 96 K HA 0.267 4.590 4.320 0.004 0.000 0.197 96 K C 0.971 177.577 176.600 0.010 0.000 1.025 96 K CA 0.423 56.715 56.287 0.008 0.000 1.104 96 K CB 0.229 32.734 32.500 0.008 0.000 0.855 96 K HN 0.547 nan 8.250 nan 0.000 0.531 97 G N 2.122 110.930 108.800 0.013 0.000 2.162 97 G HA2 -0.241 3.722 3.960 0.004 0.000 0.260 97 G HA3 -0.241 3.722 3.960 0.004 0.000 0.260 97 G C -0.216 174.695 174.900 0.018 0.000 0.976 97 G CA 0.074 45.183 45.100 0.016 0.000 0.655 97 G HN 0.081 nan 8.290 nan 0.000 0.533 98 K N 0.803 121.215 120.400 0.019 0.000 2.270 98 K HA 0.423 4.746 4.320 0.004 0.000 0.276 98 K C -2.532 174.085 176.600 0.028 0.000 1.023 98 K CA -2.176 54.122 56.287 0.018 0.000 0.955 98 K CB 0.771 33.279 32.500 0.014 0.000 0.975 98 K HN 0.091 nan 8.250 nan 0.000 0.471 99 P HA 0.134 nan 4.420 nan 0.000 0.271 99 P C -0.380 176.943 177.300 0.040 0.000 1.220 99 P CA 0.123 63.243 63.100 0.033 0.000 0.768 99 P CB 0.343 32.046 31.700 0.004 0.000 0.848 100 M N 3.237 122.882 119.600 0.074 0.000 2.264 100 M HA 0.072 4.554 4.480 0.004 0.000 0.340 100 M C 0.502 176.820 176.300 0.031 0.000 1.420 100 M CA 0.387 55.732 55.300 0.075 0.000 1.254 100 M CB 0.218 32.908 32.600 0.151 0.000 1.575 100 M HN 0.274 nan 8.290 nan 0.000 0.452 101 D N 0.894 121.302 120.400 0.013 0.000 2.340 101 D HA -0.042 4.601 4.640 0.004 0.000 0.220 101 D C 1.838 178.131 176.300 -0.012 0.000 1.039 101 D CA 0.871 54.866 54.000 -0.007 0.000 0.866 101 D CB 0.207 41.001 40.800 -0.009 0.000 0.913 101 D HN 0.631 nan 8.370 nan 0.000 0.523 102 T N -1.719 112.836 114.554 0.002 0.000 2.942 102 T HA 0.001 4.354 4.350 0.004 0.000 0.265 102 T C 1.215 175.908 174.700 -0.011 0.000 1.062 102 T CA 0.104 62.207 62.100 0.006 0.000 1.139 102 T CB -0.140 68.747 68.868 0.032 0.000 0.883 102 T HN -0.170 nan 8.240 nan 0.000 0.468 103 V N 4.395 124.280 119.914 -0.049 0.000 2.455 103 V HA 0.287 4.410 4.120 0.004 0.000 0.273 103 V C -2.250 173.751 176.094 -0.155 0.000 1.045 103 V CA -2.128 60.096 62.300 -0.127 0.000 0.976 103 V CB 0.493 32.106 31.823 -0.349 0.000 0.993 103 V HN 0.264 nan 8.190 nan 0.000 0.475 104 P HA 0.162 nan 4.420 nan 0.000 0.265 104 P C -0.770 176.445 177.300 -0.142 0.000 1.193 104 P CA -0.075 62.939 63.100 -0.143 0.000 0.765 104 P CB 0.517 32.094 31.700 -0.204 0.000 0.823 105 L N 4.692 125.872 121.223 -0.071 0.000 2.386 105 L HA 0.572 4.915 4.340 0.004 0.000 0.271 105 L C -1.359 175.504 176.870 -0.011 0.000 0.993 105 L CA -0.576 54.255 54.840 -0.014 0.000 0.819 105 L CB 2.282 44.397 42.059 0.093 0.000 1.294 105 L HN 0.065 nan 8.230 nan 0.000 0.414 106 V N 6.688 126.571 119.914 -0.051 0.000 2.443 106 V HA 0.733 4.856 4.120 0.004 0.000 0.293 106 V C 0.003 176.008 176.094 -0.147 0.000 1.021 106 V CA -0.283 61.922 62.300 -0.159 0.000 0.848 106 V CB 1.192 32.927 31.823 -0.146 0.000 0.998 106 V HN 0.975 nan 8.190 nan 0.000 0.424 107 M N 2.290 121.798 119.600 -0.152 0.000 3.472 107 M HA 0.644 5.126 4.480 0.004 0.000 0.293 107 M C -1.145 175.153 176.300 -0.003 0.000 1.316 107 M CA -0.905 54.289 55.300 -0.177 0.000 0.857 107 M CB 1.803 34.478 32.600 0.125 0.000 1.708 107 M HN 0.496 nan 8.290 nan 0.000 0.505 108 E N 1.861 122.164 120.200 0.171 0.000 2.390 108 E HA 0.519 4.872 4.350 0.004 0.000 0.261 108 E C -0.748 176.024 176.600 0.287 0.000 1.076 108 E CA -0.109 56.422 56.400 0.218 0.000 0.905 108 E CB 1.086 30.914 29.700 0.214 0.000 0.984 108 E HN 0.757 nan 8.360 nan 0.000 0.427 109 A N 2.051 125.033 122.820 0.269 0.000 2.366 109 A HA 0.486 4.809 4.320 0.004 0.000 0.272 109 A C 1.097 178.733 177.584 0.088 0.000 1.135 109 A CA 0.170 52.333 52.037 0.210 0.000 0.804 109 A CB 0.627 19.757 19.000 0.215 0.000 1.064 109 A HN 0.809 nan 8.150 nan 0.000 0.499 110 A N 2.517 125.349 122.820 0.020 0.000 1.933 110 A HA -0.058 4.264 4.320 0.004 0.000 0.218 110 A C 2.118 179.708 177.584 0.010 0.000 1.175 110 A CA 2.464 54.506 52.037 0.009 0.000 0.628 110 A CB -1.019 17.966 19.000 -0.025 0.000 0.814 110 A HN 0.766 nan 8.150 nan 0.000 0.444 111 T N 0.200 114.755 114.554 0.002 0.000 2.708 111 T HA -0.121 4.232 4.350 0.004 0.000 0.266 111 T C 1.950 176.659 174.700 0.015 0.000 1.037 111 T CA 1.548 63.650 62.100 0.003 0.000 1.146 111 T CB -0.148 68.719 68.868 -0.001 0.000 0.865 111 T HN 0.345 nan 8.240 nan 0.000 0.435 112 K N 0.936 121.355 120.400 0.031 0.000 2.097 112 K HA 0.127 4.449 4.320 0.004 0.000 0.205 112 K C 2.214 178.832 176.600 0.030 0.000 1.050 112 K CA 0.777 57.084 56.287 0.033 0.000 0.938 112 K CB -0.650 31.881 32.500 0.051 0.000 0.718 112 K HN 0.384 nan 8.250 nan 0.000 0.442 113 I N 0.475 121.067 120.570 0.037 0.000 2.500 113 I HA -0.125 4.047 4.170 0.004 0.000 0.252 113 I C 1.993 178.120 176.117 0.017 0.000 1.142 113 I CA 0.956 62.275 61.300 0.032 0.000 1.451 113 I CB -0.269 37.758 38.000 0.045 0.000 1.093 113 I HN 0.138 nan 8.210 nan 0.000 0.430 114 G N 0.282 109.090 108.800 0.012 0.000 2.446 114 G HA2 -0.259 3.704 3.960 0.004 0.000 0.217 114 G HA3 -0.259 3.704 3.960 0.004 0.000 0.217 114 G C 1.455 176.351 174.900 -0.005 0.000 1.168 114 G CA 0.763 45.864 45.100 0.001 0.000 0.771 114 G HN 0.436 nan 8.290 nan 0.000 0.551 115 E N -0.042 120.156 120.200 -0.004 0.000 2.058 115 E HA -0.175 4.177 4.350 0.004 0.000 0.194 115 E C 2.598 179.193 176.600 -0.009 0.000 0.997 115 E CA 1.032 57.426 56.400 -0.010 0.000 0.801 115 E CB -0.114 29.581 29.700 -0.007 0.000 0.746 115 E HN 0.239 nan 8.360 nan 0.000 0.450 116 R N 1.560 122.060 120.500 -0.000 0.000 2.103 116 R HA -0.212 4.131 4.340 0.004 0.000 0.242 116 R C 2.226 178.525 176.300 -0.001 0.000 1.142 116 R CA 2.004 58.105 56.100 0.002 0.000 0.960 116 R CB -0.452 29.853 30.300 0.009 0.000 0.858 116 R HN 0.194 nan 8.270 nan 0.000 0.439 117 Q N -0.962 118.835 119.800 -0.005 0.000 2.014 117 Q HA -0.152 4.191 4.340 0.004 0.000 0.207 117 Q C 1.904 177.893 176.000 -0.018 0.000 0.993 117 Q CA 2.166 57.961 55.803 -0.013 0.000 0.850 117 Q CB -0.647 28.082 28.738 -0.016 0.000 0.916 117 Q HN 0.540 nan 8.270 nan 0.000 0.417 118 G N 0.067 108.852 108.800 -0.024 0.000 2.442 118 G HA2 -0.304 3.659 3.960 0.004 0.000 0.219 118 G HA3 -0.304 3.659 3.960 0.004 0.000 0.219 118 G C 1.230 176.125 174.900 -0.007 0.000 1.141 118 G CA 0.944 46.025 45.100 -0.032 0.000 0.763 118 G HN 0.447 nan 8.290 nan 0.000 0.554 119 Q N -0.251 119.545 119.800 -0.006 0.000 2.084 119 Q HA -0.067 4.276 4.340 0.004 0.000 0.202 119 Q C 2.562 178.584 176.000 0.036 0.000 0.978 119 Q CA 1.245 57.055 55.803 0.012 0.000 0.844 119 Q CB -0.029 28.709 28.738 -0.000 0.000 0.898 119 Q HN 0.402 nan 8.270 nan 0.000 0.426 120 E N 0.443 120.653 120.200 0.016 0.000 2.152 120 E HA -0.103 4.250 4.350 0.004 0.000 0.192 120 E C 2.102 178.682 176.600 -0.034 0.000 0.983 120 E CA 0.598 57.005 56.400 0.012 0.000 0.818 120 E CB -0.016 29.704 29.700 0.033 0.000 0.758 120 E HN 0.374 nan 8.360 nan 0.000 0.467 121 L N -0.122 121.078 121.223 -0.037 0.000 1.994 121 L HA -0.213 4.129 4.340 0.004 0.000 0.208 121 L C 2.570 179.372 176.870 -0.114 0.000 1.071 121 L CA 1.398 56.180 54.840 -0.096 0.000 0.745 121 L CB -0.553 41.461 42.059 -0.074 0.000 0.892 121 L HN 0.104 nan 8.230 nan 0.000 0.431 122 Y N 0.617 120.835 120.300 -0.136 0.000 2.274 122 Y HA -0.294 4.258 4.550 0.004 0.000 0.290 122 Y C 2.683 178.502 175.900 -0.135 0.000 1.145 122 Y CA 1.753 59.793 58.100 -0.100 0.000 1.203 122 Y CB -0.007 38.432 38.460 -0.035 0.000 0.984 122 Y HN 0.041 nan 8.280 nan 0.000 0.533 123 K N -0.200 120.193 120.400 -0.010 0.000 2.103 123 K HA -0.205 4.118 4.320 0.004 0.000 0.204 123 K C 2.040 178.500 176.600 -0.234 0.000 1.052 123 K CA 1.511 57.749 56.287 -0.082 0.000 0.945 123 K CB -0.074 32.413 32.500 -0.023 0.000 0.722 123 K HN 0.162 nan 8.250 nan 0.000 0.443 124 E N 0.935 120.936 120.200 -0.331 0.000 2.107 124 E HA -0.169 4.184 4.350 0.004 0.000 0.191 124 E C 1.873 178.090 176.600 -0.638 0.000 0.982 124 E CA 1.239 57.320 56.400 -0.532 0.000 0.809 124 E CB -0.110 29.104 29.700 -0.809 0.000 0.756 124 E HN 0.320 nan 8.360 nan 0.000 0.459 125 M N -0.211 118.973 119.600 -0.693 0.000 2.067 125 M HA -0.232 4.251 4.480 0.004 0.000 0.260 125 M C 1.868 177.757 176.300 -0.684 0.000 1.069 125 M CA 1.664 56.413 55.300 -0.918 0.000 1.117 125 M CB -0.091 32.083 32.600 -0.710 0.000 1.334 125 M HN 0.043 nan 8.290 nan 0.000 0.407 126 Q N 0.642 120.116 119.800 -0.543 0.000 2.112 126 Q HA -0.237 4.105 4.340 0.004 0.000 0.206 126 Q C 1.990 177.820 176.000 -0.285 0.000 0.987 126 Q CA 1.690 57.264 55.803 -0.382 0.000 0.858 126 Q CB -0.693 27.864 28.738 -0.302 0.000 0.905 126 Q HN 0.591 nan 8.270 nan 0.000 0.420 127 K N 0.800 121.025 120.400 -0.292 0.000 2.032 127 K HA -0.138 4.185 4.320 0.004 0.000 0.209 127 K C 1.988 178.453 176.600 -0.226 0.000 1.048 127 K CA 1.181 57.334 56.287 -0.224 0.000 0.927 127 K CB 0.035 32.404 32.500 -0.219 0.000 0.712 127 K HN 0.113 nan 8.250 nan 0.000 0.441 128 R N -1.070 119.224 120.500 -0.343 0.000 2.189 128 R HA -0.026 4.316 4.340 0.004 0.000 0.218 128 R C 1.198 177.402 176.300 -0.160 0.000 1.074 128 R CA 0.734 56.669 56.100 -0.276 0.000 0.991 128 R CB -0.017 30.021 30.300 -0.437 0.000 0.883 128 R HN 0.516 nan 8.270 nan 0.000 0.457 129 G N 0.451 109.129 108.800 -0.202 0.000 2.147 129 G HA2 -0.197 3.766 3.960 0.004 0.000 0.244 129 G HA3 -0.197 3.766 3.960 0.004 0.000 0.244 129 G C -0.423 174.488 174.900 0.018 0.000 1.005 129 G CA -0.280 44.768 45.100 -0.086 0.000 0.713 129 G HN 0.168 nan 8.290 nan 0.000 0.515 130 W N 0.898 122.047 121.300 -0.251 0.000 2.314 130 W HA 0.386 5.048 4.660 0.004 0.000 0.339 130 W C 0.664 177.059 176.519 -0.206 0.000 1.293 130 W CA -0.481 56.654 57.345 -0.352 0.000 1.288 130 W CB 0.216 29.435 29.460 -0.403 0.000 1.186 130 W HN 0.268 nan 8.180 nan 0.000 0.566 131 D N 2.473 122.909 120.400 0.060 0.000 2.346 131 D HA -0.031 4.612 4.640 0.004 0.000 0.260 131 D C 0.953 177.283 176.300 0.051 0.000 1.252 131 D CA 0.163 54.190 54.000 0.045 0.000 0.895 131 D CB 1.276 42.103 40.800 0.046 0.000 1.097 131 D HN 0.185 nan 8.370 nan 0.000 0.489 132 V N 5.041 124.948 119.914 -0.012 0.000 2.720 132 V HA -0.202 3.920 4.120 0.004 0.000 0.256 132 V C 2.102 178.116 176.094 -0.135 0.000 1.082 132 V CA 1.702 63.941 62.300 -0.102 0.000 1.101 132 V CB -0.260 31.442 31.823 -0.203 0.000 0.693 132 V HN 0.556 nan 8.190 nan 0.000 0.479 133 K N 0.240 120.594 120.400 -0.077 0.000 2.148 133 K HA -0.128 4.195 4.320 0.004 0.000 0.204 133 K C 1.533 178.098 176.600 -0.058 0.000 1.050 133 K CA 1.603 57.848 56.287 -0.070 0.000 0.942 133 K CB -0.042 32.432 32.500 -0.044 0.000 0.724 133 K HN 0.778 nan 8.250 nan 0.000 0.446 134 E N 0.127 120.308 120.200 -0.032 0.000 2.437 134 E HA 0.134 4.486 4.350 0.004 0.000 0.195 134 E C -0.502 176.028 176.600 -0.117 0.000 1.029 134 E CA -0.227 56.133 56.400 -0.067 0.000 0.948 134 E CB 0.715 30.375 29.700 -0.067 0.000 1.082 134 E HN -0.136 nan 8.360 nan 0.000 0.456 135 S N 0.184 115.841 115.700 -0.072 0.000 2.600 135 S HA 0.844 5.317 4.470 0.004 0.000 0.300 135 S C -0.684 173.893 174.600 -0.039 0.000 1.087 135 S CA -0.368 57.807 58.200 -0.041 0.000 0.965 135 S CB 1.896 65.228 63.200 0.220 0.000 1.089 135 S HN 0.458 nan 8.310 nan 0.000 0.496 136 A N 0.899 123.670 122.820 -0.082 0.000 2.581 136 A HA 0.777 5.099 4.320 0.004 0.000 0.290 136 A C -1.697 175.898 177.584 0.019 0.000 1.119 136 A CA -0.592 51.433 52.037 -0.019 0.000 0.670 136 A CB 0.775 19.526 19.000 -0.414 0.000 1.280 136 A HN 0.577 nan 8.150 nan 0.000 0.425 137 V N 1.439 121.312 119.914 -0.069 0.000 2.398 137 V HA 0.511 4.634 4.120 0.004 0.000 0.286 137 V C 0.081 176.322 176.094 0.245 0.000 1.026 137 V CA -0.173 62.105 62.300 -0.037 0.000 0.868 137 V CB 1.387 33.021 31.823 -0.315 0.000 0.982 137 V HN 0.854 nan 8.190 nan 0.000 0.443 138 M N 5.421 125.207 119.600 0.311 0.000 2.055 138 M HA 0.652 5.135 4.480 0.004 0.000 0.347 138 M C -0.154 176.157 176.300 0.019 0.000 1.123 138 M CA -0.514 54.853 55.300 0.112 0.000 1.035 138 M CB 0.764 33.237 32.600 -0.211 0.000 1.484 138 M HN 0.718 nan 8.290 nan 0.000 0.428 139 A N 7.206 130.039 122.820 0.023 0.000 2.280 139 A HA 0.556 4.879 4.320 0.004 0.000 0.320 139 A C -0.555 177.028 177.584 -0.001 0.000 1.366 139 A CA -0.650 51.388 52.037 0.001 0.000 0.938 139 A CB -0.107 18.893 19.000 -0.000 0.000 1.157 139 A HN 0.946 nan 8.150 nan 0.000 0.536 140 I N 3.610 124.171 120.570 -0.013 0.000 2.322 140 I HA 0.238 4.411 4.170 0.004 0.000 0.292 140 I C 0.799 176.916 176.117 0.001 0.000 1.060 140 I CA 0.132 61.425 61.300 -0.012 0.000 1.309 140 I CB 0.985 38.973 38.000 -0.020 0.000 1.415 140 I HN 0.695 nan 8.210 nan 0.000 0.492 141 T N 2.646 117.203 114.554 0.005 0.000 2.918 141 T HA 0.804 5.156 4.350 0.004 0.000 0.286 141 T C -0.211 174.495 174.700 0.009 0.000 1.026 141 T CA -0.929 61.176 62.100 0.008 0.000 1.031 141 T CB 2.175 71.049 68.868 0.010 0.000 1.046 141 T HN 0.585 nan 8.240 nan 0.000 0.479 142 A N 2.124 124.949 122.820 0.009 0.000 3.216 142 A HA 0.430 4.752 4.320 0.004 0.000 0.321 142 A C 0.863 178.451 177.584 0.007 0.000 1.042 142 A CA -0.805 51.237 52.037 0.009 0.000 0.838 142 A CB -0.332 18.674 19.000 0.010 0.000 1.136 142 A HN 0.746 nan 8.150 nan 0.000 0.483 143 N N 1.184 119.888 118.700 0.006 0.000 2.512 143 N HA -0.111 4.632 4.740 0.004 0.000 0.183 143 N C 1.522 177.033 175.510 0.002 0.000 1.073 143 N CA 1.105 54.157 53.050 0.004 0.000 0.911 143 N CB 0.288 38.779 38.487 0.006 0.000 0.964 143 N HN 0.848 nan 8.380 nan 0.000 0.447 144 E N 0.416 120.618 120.200 0.004 0.000 2.481 144 E HA -0.055 4.298 4.350 0.004 0.000 0.195 144 E C 0.035 176.636 176.600 0.002 0.000 1.047 144 E CA 0.103 56.505 56.400 0.003 0.000 0.867 144 E CB -0.141 29.562 29.700 0.005 0.000 0.858 144 E HN 0.280 nan 8.360 nan 0.000 0.513 145 L N 2.060 123.285 121.223 0.002 0.000 2.282 145 L HA 0.207 4.549 4.340 0.004 0.000 0.288 145 L C 0.674 177.541 176.870 -0.005 0.000 1.033 145 L CA -0.779 54.061 54.840 0.001 0.000 0.807 145 L CB 1.471 43.533 42.059 0.004 0.000 1.209 145 L HN -0.269 nan 8.230 nan 0.000 0.423 146 D N 0.188 120.582 120.400 -0.011 0.000 2.104 146 D HA -0.189 4.454 4.640 0.004 0.000 0.194 146 D C 1.946 178.230 176.300 -0.026 0.000 0.994 146 D CA 1.803 55.790 54.000 -0.022 0.000 0.830 146 D CB 0.116 40.897 40.800 -0.031 0.000 0.959 146 D HN 0.663 nan 8.370 nan 0.000 0.452 147 T N -0.584 113.957 114.554 -0.022 0.000 2.821 147 T HA -0.025 4.328 4.350 0.004 0.000 0.267 147 T C 1.854 176.550 174.700 -0.007 0.000 1.046 147 T CA 1.583 63.672 62.100 -0.019 0.000 1.139 147 T CB -0.219 68.642 68.868 -0.011 0.000 0.871 147 T HN 0.102 nan 8.240 nan 0.000 0.454 148 A N 1.772 124.591 122.820 -0.001 0.000 1.855 148 A HA -0.012 4.311 4.320 0.004 0.000 0.215 148 A C 2.451 180.035 177.584 -0.001 0.000 1.191 148 A CA 1.823 53.862 52.037 0.003 0.000 0.613 148 A CB -0.844 18.160 19.000 0.007 0.000 0.829 148 A HN 0.585 nan 8.150 nan 0.000 0.442 149 R N -0.803 119.695 120.500 -0.004 0.000 2.096 149 R HA -0.221 4.122 4.340 0.004 0.000 0.240 149 R C 2.361 178.655 176.300 -0.010 0.000 1.139 149 R CA 2.017 58.114 56.100 -0.006 0.000 0.952 149 R CB -0.259 30.036 30.300 -0.008 0.000 0.854 149 R HN 0.386 nan 8.270 nan 0.000 0.436 150 R N 0.237 120.727 120.500 -0.016 0.000 2.091 150 R HA -0.082 4.261 4.340 0.004 0.000 0.238 150 R C 2.443 178.736 176.300 -0.012 0.000 1.136 150 R CA 1.959 58.047 56.100 -0.020 0.000 0.959 150 R CB -0.166 30.114 30.300 -0.032 0.000 0.856 150 R HN 0.269 nan 8.270 nan 0.000 0.437 151 R N -1.127 119.369 120.500 -0.006 0.000 2.073 151 R HA -0.089 4.253 4.340 0.004 0.000 0.234 151 R C 2.304 178.602 176.300 -0.005 0.000 1.134 151 R CA 2.004 58.103 56.100 -0.001 0.000 0.952 151 R CB -0.521 29.782 30.300 0.006 0.000 0.850 151 R HN 0.454 nan 8.270 nan 0.000 0.433 152 T N -2.295 112.256 114.554 -0.005 0.000 2.904 152 T HA -0.034 4.318 4.350 0.004 0.000 0.267 152 T C 1.943 176.636 174.700 -0.012 0.000 1.059 152 T CA 1.473 63.569 62.100 -0.008 0.000 1.137 152 T CB -0.329 68.537 68.868 -0.004 0.000 0.879 152 T HN 0.067 nan 8.240 nan 0.000 0.467 153 T N 1.584 116.132 114.554 -0.010 0.000 2.708 153 T HA 0.072 4.425 4.350 0.004 0.000 0.266 153 T C 2.300 176.991 174.700 -0.015 0.000 1.037 153 T CA 1.344 63.437 62.100 -0.011 0.000 1.146 153 T CB -1.079 67.783 68.868 -0.009 0.000 0.865 153 T HN 0.606 nan 8.240 nan 0.000 0.435 154 G N 0.515 109.307 108.800 -0.014 0.000 2.440 154 G HA2 -0.224 3.738 3.960 0.004 0.000 0.218 154 G HA3 -0.224 3.738 3.960 0.004 0.000 0.218 154 G C 1.879 176.766 174.900 -0.021 0.000 1.154 154 G CA 1.262 46.354 45.100 -0.014 0.000 0.767 154 G HN 0.505 nan 8.290 nan 0.000 0.552 155 S N -0.136 115.550 115.700 -0.022 0.000 2.348 155 S HA -0.068 4.404 4.470 0.004 0.000 0.221 155 S C 2.528 177.099 174.600 -0.048 0.000 1.033 155 S CA 1.531 59.711 58.200 -0.032 0.000 1.010 155 S CB -0.301 62.880 63.200 -0.031 0.000 0.891 155 S HN 0.368 nan 8.310 nan 0.000 0.442 156 M N 0.915 120.487 119.600 -0.047 0.000 2.108 156 M HA -0.139 4.343 4.480 0.004 0.000 0.261 156 M C 1.722 177.996 176.300 -0.044 0.000 1.066 156 M CA 1.621 56.888 55.300 -0.054 0.000 1.107 156 M CB -0.663 31.913 32.600 -0.039 0.000 1.356 156 M HN 0.257 nan 8.290 nan 0.000 0.406 157 D N 0.672 121.052 120.400 -0.033 0.000 2.097 157 D HA -0.099 4.544 4.640 0.004 0.000 0.195 157 D C 2.015 178.288 176.300 -0.045 0.000 0.989 157 D CA 1.730 55.712 54.000 -0.031 0.000 0.827 157 D CB -0.307 40.478 40.800 -0.024 0.000 0.966 157 D HN 0.334 nan 8.370 nan 0.000 0.456 158 A N 0.442 123.232 122.820 -0.049 0.000 1.940 158 A HA -0.139 4.184 4.320 0.004 0.000 0.219 158 A C 2.369 179.891 177.584 -0.102 0.000 1.176 158 A CA 0.991 52.988 52.037 -0.067 0.000 0.631 158 A CB -0.774 18.195 19.000 -0.051 0.000 0.814 158 A HN 0.212 nan 8.150 nan 0.000 0.446 159 L N -0.715 120.456 121.223 -0.086 0.000 2.027 159 L HA -0.190 4.153 4.340 0.004 0.000 0.206 159 L C 2.639 179.477 176.870 -0.053 0.000 1.074 159 L CA 1.624 56.411 54.840 -0.088 0.000 0.745 159 L CB -0.364 41.620 42.059 -0.125 0.000 0.898 159 L HN 0.340 nan 8.230 nan 0.000 0.433 160 K N -0.085 120.301 120.400 -0.025 0.000 2.032 160 K HA -0.184 4.139 4.320 0.004 0.000 0.209 160 K C 2.180 178.749 176.600 -0.052 0.000 1.048 160 K CA 1.500 57.788 56.287 0.001 0.000 0.927 160 K CB -0.334 32.166 32.500 0.000 0.000 0.712 160 K HN 0.296 nan 8.250 nan 0.000 0.441 161 A N 1.525 124.296 122.820 -0.081 0.000 1.933 161 A HA -0.109 4.213 4.320 0.004 0.000 0.218 161 A C 2.280 179.765 177.584 -0.166 0.000 1.175 161 A CA 1.843 53.821 52.037 -0.098 0.000 0.628 161 A CB -0.532 18.419 19.000 -0.082 0.000 0.814 161 A HN 0.353 nan 8.150 nan 0.000 0.444 162 A N -2.082 120.562 122.820 -0.293 0.000 2.209 162 A HA 0.387 4.709 4.320 0.004 0.000 0.212 162 A C 1.755 178.983 177.584 -0.593 0.000 1.158 162 A CA 1.378 53.078 52.037 -0.561 0.000 0.742 162 A CB -0.780 17.619 19.000 -1.002 0.000 0.790 162 A HN 1.882 nan 8.150 nan 0.000 0.472 163 G N -2.485 106.148 108.800 -0.280 0.000 2.168 163 G HA2 -0.204 3.759 3.960 0.004 0.000 0.197 163 G HA3 -0.204 3.759 3.960 0.004 0.000 0.197 163 G C -0.004 174.931 174.900 0.059 0.000 0.997 163 G CA -0.095 44.956 45.100 -0.081 0.000 0.658 163 G HN 0.466 nan 8.290 nan 0.000 0.513 164 F N 2.880 122.821 119.950 -0.017 0.000 2.495 164 F HA 0.520 5.050 4.527 0.005 0.000 0.365 164 F C -1.584 174.224 175.800 0.013 0.000 1.090 164 F CA -1.844 56.219 58.000 0.104 0.000 1.235 164 F CB 0.886 39.968 39.000 0.136 0.000 1.119 164 F HN -0.065 nan 8.300 nan 0.000 0.562 165 P HA 0.144 nan 4.420 nan 0.000 0.265 165 P C 0.410 177.755 177.300 0.075 0.000 1.222 165 P CA 0.621 63.685 63.100 -0.059 0.000 0.767 165 P CB 0.497 32.087 31.700 -0.182 0.000 0.801 166 E N 3.494 123.733 120.200 0.066 0.000 2.187 166 E HA -0.300 4.052 4.350 0.004 0.000 0.199 166 E C 1.645 178.260 176.600 0.025 0.000 1.004 166 E CA 1.687 58.120 56.400 0.056 0.000 0.813 166 E CB -0.956 28.766 29.700 0.036 0.000 0.736 166 E HN 0.270 nan 8.360 nan 0.000 0.468 167 K N -0.308 120.104 120.400 0.021 0.000 2.280 167 K HA -0.030 4.293 4.320 0.004 0.000 0.202 167 K C 1.925 178.511 176.600 -0.024 0.000 1.047 167 K CA 1.230 57.541 56.287 0.041 0.000 0.942 167 K CB 0.118 32.650 32.500 0.052 0.000 0.739 167 K HN 0.546 nan 8.250 nan 0.000 0.457 168 Q N -0.462 119.261 119.800 -0.129 0.000 2.220 168 Q HA 0.263 4.606 4.340 0.004 0.000 0.205 168 Q C -0.634 174.991 176.000 -0.624 0.000 0.865 168 Q CA -0.123 55.458 55.803 -0.370 0.000 0.960 168 Q CB 0.625 29.308 28.738 -0.092 0.000 1.097 168 Q HN 0.171 nan 8.270 nan 0.000 0.493 169 I N 1.769 122.053 120.570 -0.476 0.000 2.307 169 I HA 0.220 4.393 4.170 0.004 0.000 0.289 169 I C -1.043 174.851 176.117 -0.372 0.000 1.021 169 I CA -0.774 60.310 61.300 -0.361 0.000 1.224 169 I CB 0.387 38.317 38.000 -0.117 0.000 1.376 169 I HN 0.011 nan 8.210 nan 0.000 0.470 170 Y N 4.607 124.944 120.300 0.061 0.000 2.377 170 Y HA 0.507 5.060 4.550 0.004 0.000 0.339 170 Y C 0.090 176.015 175.900 0.043 0.000 1.011 170 Y CA -1.005 57.121 58.100 0.044 0.000 1.093 170 Y CB 1.135 39.582 38.460 -0.022 0.000 1.201 170 Y HN 0.453 nan 8.280 nan 0.000 0.455 171 Q N 1.576 121.496 119.800 0.199 0.000 2.309 171 Q HA 0.735 5.077 4.340 0.004 0.000 0.264 171 Q C -1.486 174.566 176.000 0.086 0.000 1.008 171 Q CA -1.130 54.736 55.803 0.105 0.000 0.853 171 Q CB 3.272 32.057 28.738 0.078 0.000 1.314 171 Q HN 0.558 nan 8.270 nan 0.000 0.448 172 V N 3.604 123.544 119.914 0.044 0.000 2.655 172 V HA 0.417 4.540 4.120 0.004 0.000 0.301 172 V C -2.704 173.397 176.094 0.012 0.000 1.082 172 V CA -2.217 60.097 62.300 0.025 0.000 0.899 172 V CB 2.326 34.151 31.823 0.003 0.000 1.014 172 V HN 0.595 nan 8.190 nan 0.000 0.429 173 P HA 0.246 nan 4.420 nan 0.000 0.271 173 P C -0.483 176.820 177.300 0.006 0.000 1.216 173 P CA 0.308 63.414 63.100 0.011 0.000 0.771 173 P CB 0.710 32.418 31.700 0.013 0.000 0.864 174 T N 2.048 116.607 114.554 0.007 0.000 2.882 174 T HA 0.185 4.538 4.350 0.004 0.000 0.287 174 T C 1.074 175.782 174.700 0.013 0.000 0.992 174 T CA -0.581 61.525 62.100 0.010 0.000 1.076 174 T CB 0.277 69.153 68.868 0.013 0.000 0.961 174 T HN 0.253 nan 8.240 nan 0.000 0.490 175 K N 1.959 122.368 120.400 0.015 0.000 2.459 175 K HA 0.152 4.474 4.320 0.004 0.000 0.193 175 K C 0.324 176.933 176.600 0.015 0.000 1.030 175 K CA 0.059 56.355 56.287 0.015 0.000 1.026 175 K CB 0.212 32.721 32.500 0.015 0.000 0.809 175 K HN 0.666 nan 8.250 nan 0.000 0.504 176 S N -0.740 114.971 115.700 0.018 0.000 2.567 176 S HA 0.270 4.743 4.470 0.004 0.000 0.270 176 S C -0.437 174.174 174.600 0.019 0.000 1.152 176 S CA -0.990 57.220 58.200 0.016 0.000 0.835 176 S CB 1.462 64.671 63.200 0.015 0.000 1.115 176 S HN -0.101 nan 8.310 nan 0.000 0.459 177 E N 0.890 121.099 120.200 0.016 0.000 2.479 177 E HA 0.167 4.519 4.350 0.004 0.000 0.193 177 E C -0.248 176.363 176.600 0.018 0.000 1.049 177 E CA 0.258 56.669 56.400 0.018 0.000 0.870 177 E CB -0.328 29.382 29.700 0.017 0.000 0.944 177 E HN 0.786 nan 8.360 nan 0.000 0.492 178 D N -0.294 120.115 120.400 0.015 0.000 2.363 178 D HA -0.045 4.597 4.640 0.004 0.000 0.240 178 D C 1.300 177.611 176.300 0.020 0.000 1.236 178 D CA -0.449 53.557 54.000 0.010 0.000 0.927 178 D CB 0.691 41.492 40.800 0.002 0.000 1.150 178 D HN -0.247 nan 8.370 nan 0.000 0.458 179 I N -0.054 120.522 120.570 0.009 0.000 2.118 179 I HA -0.197 3.976 4.170 0.004 0.000 0.241 179 I C -0.691 175.460 176.117 0.056 0.000 1.070 179 I CA 1.441 62.755 61.300 0.023 0.000 1.327 179 I CB -2.594 35.395 38.000 -0.018 0.000 1.034 179 I HN 0.362 nan 8.210 nan 0.000 0.405 180 P HA -0.144 nan 4.420 nan 0.000 0.215 180 P C 1.772 179.140 177.300 0.112 0.000 1.157 180 P CA 2.055 65.173 63.100 0.030 0.000 0.874 180 P CB -0.294 31.398 31.700 -0.013 0.000 0.790 181 G N -0.354 108.490 108.800 0.072 0.000 2.402 181 G HA2 -0.218 3.745 3.960 0.004 0.000 0.216 181 G HA3 -0.218 3.745 3.960 0.004 0.000 0.216 181 G C 1.642 176.584 174.900 0.070 0.000 1.162 181 G CA 0.921 46.059 45.100 0.065 0.000 0.777 181 G HN 0.339 nan 8.290 nan 0.000 0.539 182 A N 0.252 123.117 122.820 0.075 0.000 1.930 182 A HA 0.139 4.462 4.320 0.004 0.000 0.217 182 A C 2.133 179.755 177.584 0.063 0.000 1.175 182 A CA 1.375 53.446 52.037 0.056 0.000 0.627 182 A CB -0.490 18.542 19.000 0.054 0.000 0.815 182 A HN 0.402 nan 8.150 nan 0.000 0.443 183 F N 1.246 121.178 119.950 -0.030 0.000 2.102 183 F HA -0.201 4.326 4.527 0.000 0.000 0.298 183 F C 1.752 177.530 175.800 -0.038 0.000 1.105 183 F CA 2.157 60.136 58.000 -0.035 0.000 1.239 183 F CB -0.097 38.889 39.000 -0.025 0.000 0.991 183 F HN 0.222 nan 8.300 nan 0.000 0.474 184 D N 0.578 121.065 120.400 0.145 0.000 2.117 184 D HA -0.150 4.493 4.640 0.004 0.000 0.197 184 D C 2.386 178.645 176.300 -0.067 0.000 0.987 184 D CA 1.504 55.528 54.000 0.039 0.000 0.829 184 D CB -0.747 40.110 40.800 0.095 0.000 0.961 184 D HN 0.393 nan 8.370 nan 0.000 0.460 185 A N 1.046 123.837 122.820 -0.048 0.000 1.877 185 A HA -0.041 4.281 4.320 0.004 0.000 0.216 185 A C 2.319 179.821 177.584 -0.137 0.000 1.186 185 A CA 2.289 54.285 52.037 -0.069 0.000 0.620 185 A CB -0.830 18.148 19.000 -0.037 0.000 0.822 185 A HN 0.229 nan 8.150 nan 0.000 0.443 186 A N 0.098 122.803 122.820 -0.192 0.000 1.908 186 A HA -0.229 4.094 4.320 0.004 0.000 0.218 186 A C 1.977 179.349 177.584 -0.354 0.000 1.181 186 A CA 1.992 53.850 52.037 -0.298 0.000 0.627 186 A CB -0.704 18.111 19.000 -0.309 0.000 0.818 186 A HN 0.524 nan 8.150 nan 0.000 0.445 187 N N 0.411 118.878 118.700 -0.388 0.000 2.104 187 N HA -0.152 4.591 4.740 0.004 0.000 0.190 187 N C 2.097 177.490 175.510 -0.195 0.000 1.024 187 N CA 1.976 54.819 53.050 -0.345 0.000 0.853 187 N CB -0.400 37.845 38.487 -0.403 0.000 1.008 187 N HN 0.636 nan 8.380 nan 0.000 0.424 188 S N -0.557 115.055 115.700 -0.147 0.000 2.453 188 S HA -0.077 4.395 4.470 0.004 0.000 0.231 188 S C 1.939 176.501 174.600 -0.064 0.000 1.005 188 S CA 0.697 58.847 58.200 -0.083 0.000 0.949 188 S CB -0.118 63.049 63.200 -0.055 0.000 0.774 188 S HN 0.218 nan 8.310 nan 0.000 0.510 189 M N 1.524 121.063 119.600 -0.102 0.000 2.236 189 M HA 0.314 4.797 4.480 0.004 0.000 0.266 189 M C 1.804 178.087 176.300 -0.028 0.000 1.070 189 M CA 1.305 56.570 55.300 -0.057 0.000 1.137 189 M CB -0.585 31.901 32.600 -0.190 0.000 1.378 189 M HN 0.320 nan 8.290 nan 0.000 0.426 190 L N -0.522 120.605 121.223 -0.161 0.000 2.046 190 L HA -0.146 4.197 4.340 0.004 0.000 0.208 190 L C 2.387 179.312 176.870 0.090 0.000 1.077 190 L CA 1.322 56.137 54.840 -0.041 0.000 0.747 190 L CB -1.086 40.904 42.059 -0.113 0.000 0.896 190 L HN 0.398 nan 8.230 nan 0.000 0.432 191 V N -3.085 116.839 119.914 0.015 0.000 2.667 191 V HA -0.205 3.918 4.120 0.004 0.000 0.252 191 V C 2.000 178.089 176.094 -0.009 0.000 1.065 191 V CA 1.333 63.640 62.300 0.012 0.000 1.083 191 V CB -0.528 31.284 31.823 -0.018 0.000 0.692 191 V HN 0.481 nan 8.190 nan 0.000 0.468 192 Q N -0.603 119.181 119.800 -0.025 0.000 2.451 192 Q HA 0.051 4.393 4.340 0.004 0.000 0.206 192 Q C 0.271 176.038 176.000 -0.389 0.000 0.947 192 Q CA 0.529 56.225 55.803 -0.177 0.000 0.937 192 Q CB 0.122 28.763 28.738 -0.163 0.000 1.025 192 Q HN 0.852 nan 8.270 nan 0.000 0.511 193 H N -1.010 118.097 119.070 0.062 0.000 2.806 193 H HA 0.147 4.704 4.556 0.003 0.000 0.218 193 H C -2.199 173.255 175.328 0.209 0.000 1.392 193 H CA -1.204 54.911 56.048 0.112 0.000 1.358 193 H CB 1.396 31.273 29.762 0.191 0.000 1.944 193 H HN 0.233 nan 8.280 nan 0.000 0.530 194 P HA -0.088 nan 4.420 nan 0.000 0.231 194 P C 1.364 178.743 177.300 0.131 0.000 1.168 194 P CA 0.687 63.899 63.100 0.188 0.000 0.779 194 P CB 0.397 32.152 31.700 0.092 0.000 0.844 195 E N 0.507 120.764 120.200 0.096 0.000 2.515 195 E HA -0.031 4.322 4.350 0.004 0.000 0.201 195 E C 0.097 176.694 176.600 -0.006 0.000 1.071 195 E CA 0.332 56.755 56.400 0.039 0.000 0.880 195 E CB -0.842 28.882 29.700 0.040 0.000 0.828 195 E HN 0.072 nan 8.360 nan 0.000 0.540 196 V N 1.853 121.769 119.914 0.004 0.000 2.407 196 V HA 0.141 4.264 4.120 0.004 0.000 0.278 196 V C 1.085 177.078 176.094 -0.168 0.000 1.037 196 V CA -0.344 61.816 62.300 -0.234 0.000 0.900 196 V CB 1.558 32.965 31.823 -0.694 0.000 0.983 196 V HN 0.054 nan 8.190 nan 0.000 0.459 197 K N 2.339 122.524 120.400 -0.358 0.000 2.334 197 K HA 0.229 4.551 4.320 0.004 0.000 0.195 197 K C -0.045 176.109 176.600 -0.744 0.000 1.045 197 K CA 0.363 56.360 56.287 -0.484 0.000 1.004 197 K CB 0.313 32.373 32.500 -0.733 0.000 0.837 197 K HN 0.702 nan 8.250 nan 0.000 0.510 198 H N -1.315 117.453 119.070 -0.503 0.000 2.782 198 H HA 0.169 4.728 4.556 0.005 0.000 0.347 198 H C -1.507 173.410 175.328 -0.686 0.000 1.038 198 H CA -0.739 54.783 56.048 -0.877 0.000 1.255 198 H CB 0.673 29.377 29.762 -1.763 0.000 1.623 198 H HN 0.003 nan 8.280 nan 0.000 0.525 199 W N 3.310 124.474 121.300 -0.227 0.000 2.532 199 W HA 0.460 5.124 4.660 0.007 0.000 0.321 199 W C -0.354 176.282 176.519 0.195 0.000 1.037 199 W CA -0.648 56.675 57.345 -0.036 0.000 1.220 199 W CB 1.507 30.835 29.460 -0.221 0.000 1.361 199 W HN 0.292 nan 8.180 nan 0.000 0.468 200 L N 5.367 126.861 121.223 0.451 0.000 2.276 200 L HA 0.454 4.796 4.340 0.004 0.000 0.286 200 L C -0.104 176.868 176.870 0.170 0.000 1.061 200 L CA -0.661 54.326 54.840 0.246 0.000 0.807 200 L CB 0.544 42.624 42.059 0.036 0.000 1.177 200 L HN 0.316 nan 8.230 nan 0.000 0.429 201 I N 4.208 124.839 120.570 0.101 0.000 2.307 201 I HA 0.258 4.430 4.170 0.004 0.000 0.289 201 I C -0.199 175.922 176.117 0.006 0.000 1.021 201 I CA -0.537 60.785 61.300 0.037 0.000 1.224 201 I CB 1.609 39.621 38.000 0.020 0.000 1.376 201 I HN 0.252 nan 8.210 nan 0.000 0.470 202 V N 5.629 125.538 119.914 -0.009 0.000 2.481 202 V HA 0.856 4.979 4.120 0.004 0.000 0.286 202 V C 0.568 176.660 176.094 -0.005 0.000 1.042 202 V CA -0.193 62.097 62.300 -0.017 0.000 0.928 202 V CB 1.405 33.208 31.823 -0.032 0.000 0.986 202 V HN 0.950 nan 8.190 nan 0.000 0.462 203 G N 3.043 111.846 108.800 0.005 0.000 2.576 203 G HA2 0.429 4.392 3.960 0.004 0.000 0.290 203 G HA3 0.429 4.392 3.960 0.004 0.000 0.290 203 G C -0.117 174.796 174.900 0.022 0.000 1.442 203 G CA -0.238 44.872 45.100 0.016 0.000 0.792 203 G HN 0.749 nan 8.290 nan 0.000 0.491 204 M N -0.183 119.431 119.600 0.025 0.000 2.388 204 M HA 0.312 4.794 4.480 0.004 0.000 0.265 204 M C 0.525 176.847 176.300 0.036 0.000 1.088 204 M CA 1.005 56.320 55.300 0.024 0.000 1.134 204 M CB -0.210 32.402 32.600 0.020 0.000 1.384 204 M HN 0.501 nan 8.290 nan 0.000 0.447 205 N N -1.169 117.561 118.700 0.050 0.000 2.902 205 N HA 0.268 5.011 4.740 0.004 0.000 0.268 205 N C -0.681 174.894 175.510 0.107 0.000 1.450 205 N CA -0.555 52.535 53.050 0.066 0.000 0.819 205 N CB 0.170 38.688 38.487 0.050 0.000 1.540 205 N HN -0.149 nan 8.380 nan 0.000 0.545 206 D N -0.176 120.303 120.400 0.130 0.000 2.092 206 D HA -0.175 4.467 4.640 0.004 0.000 0.193 206 D C 1.690 178.059 176.300 0.115 0.000 0.994 206 D CA 2.586 56.707 54.000 0.203 0.000 0.828 206 D CB -0.434 40.442 40.800 0.125 0.000 0.963 206 D HN 0.654 nan 8.370 nan 0.000 0.450 207 S N -0.712 115.016 115.700 0.046 0.000 2.383 207 S HA -0.171 4.302 4.470 0.004 0.000 0.229 207 S C 2.030 176.656 174.600 0.045 0.000 1.030 207 S CA 1.726 59.936 58.200 0.017 0.000 1.002 207 S CB -0.745 62.458 63.200 0.005 0.000 0.829 207 S HN 0.155 nan 8.310 nan 0.000 0.467 208 T N 2.069 116.660 114.554 0.061 0.000 2.701 208 T HA 0.027 4.380 4.350 0.004 0.000 0.263 208 T C 1.919 176.664 174.700 0.075 0.000 1.040 208 T CA 1.403 63.537 62.100 0.058 0.000 1.147 208 T CB -0.606 68.289 68.868 0.046 0.000 0.865 208 T HN 0.284 nan 8.240 nan 0.000 0.426 209 V N 1.496 121.480 119.914 0.116 0.000 2.392 209 V HA -0.123 3.999 4.120 0.004 0.000 0.249 209 V C 2.442 178.655 176.094 0.198 0.000 1.059 209 V CA 1.435 63.828 62.300 0.154 0.000 1.051 209 V CB -0.649 31.290 31.823 0.194 0.000 0.658 209 V HN 0.399 nan 8.190 nan 0.000 0.455 210 L N 0.182 121.517 121.223 0.186 0.000 2.056 210 L HA -0.048 4.295 4.340 0.004 0.000 0.207 210 L C 2.671 179.596 176.870 0.091 0.000 1.078 210 L CA 1.694 56.594 54.840 0.100 0.000 0.749 210 L CB -1.108 40.910 42.059 -0.068 0.000 0.901 210 L HN 0.443 nan 8.230 nan 0.000 0.433 211 G N -0.361 108.495 108.800 0.093 0.000 2.469 211 G HA2 -0.254 3.709 3.960 0.004 0.000 0.220 211 G HA3 -0.254 3.709 3.960 0.004 0.000 0.220 211 G C 1.561 176.536 174.900 0.125 0.000 1.136 211 G CA 0.867 46.060 45.100 0.154 0.000 0.759 211 G HN 0.506 nan 8.290 nan 0.000 0.562 212 G N 0.397 109.229 108.800 0.052 0.000 2.433 212 G HA2 -0.164 3.799 3.960 0.004 0.000 0.216 212 G HA3 -0.164 3.799 3.960 0.004 0.000 0.216 212 G C 1.797 176.683 174.900 -0.023 0.000 1.186 212 G CA 1.321 46.401 45.100 -0.033 0.000 0.779 212 G HN 0.325 nan 8.290 nan 0.000 0.543 213 V N 1.024 120.978 119.914 0.066 0.000 2.295 213 V HA -0.156 3.967 4.120 0.004 0.000 0.246 213 V C 3.015 179.170 176.094 0.102 0.000 1.049 213 V CA 1.787 64.145 62.300 0.096 0.000 1.024 213 V CB -0.447 31.481 31.823 0.176 0.000 0.648 213 V HN 0.231 nan 8.190 nan 0.000 0.447 214 R N 0.351 120.935 120.500 0.140 0.000 2.105 214 R HA -0.113 4.230 4.340 0.004 0.000 0.239 214 R C 2.361 178.825 176.300 0.273 0.000 1.135 214 R CA 1.630 57.855 56.100 0.208 0.000 0.967 214 R CB -1.128 29.312 30.300 0.234 0.000 0.861 214 R HN 0.557 nan 8.270 nan 0.000 0.442 215 A N 0.842 123.744 122.820 0.137 0.000 1.930 215 A HA -0.151 4.172 4.320 0.004 0.000 0.217 215 A C 2.325 179.860 177.584 -0.082 0.000 1.175 215 A CA 2.068 53.981 52.037 -0.207 0.000 0.627 215 A CB -0.811 17.813 19.000 -0.627 0.000 0.815 215 A HN 0.517 nan 8.150 nan 0.000 0.443 216 T N -1.931 112.589 114.554 -0.057 0.000 2.833 216 T HA -0.144 4.208 4.350 0.004 0.000 0.269 216 T C 1.557 176.390 174.700 0.223 0.000 1.054 216 T CA 1.590 63.708 62.100 0.030 0.000 1.135 216 T CB -0.385 68.411 68.868 -0.120 0.000 0.869 216 T HN 0.609 nan 8.240 nan 0.000 0.466 217 E N 1.160 121.460 120.200 0.167 0.000 2.051 217 E HA 0.021 4.373 4.350 0.004 0.000 0.192 217 E C 2.557 179.250 176.600 0.154 0.000 0.991 217 E CA 0.916 57.416 56.400 0.168 0.000 0.799 217 E CB -0.666 29.118 29.700 0.139 0.000 0.748 217 E HN 0.681 nan 8.360 nan 0.000 0.449 218 G N 0.622 109.518 108.800 0.159 0.000 2.448 218 G HA2 -0.232 3.730 3.960 0.004 0.000 0.219 218 G HA3 -0.232 3.730 3.960 0.004 0.000 0.219 218 G C 1.366 176.333 174.900 0.112 0.000 1.127 218 G CA 0.455 45.642 45.100 0.144 0.000 0.766 218 G HN 0.092 nan 8.290 nan 0.000 0.552 219 Q N -0.248 119.636 119.800 0.141 0.000 2.246 219 Q HA 0.227 4.570 4.340 0.004 0.000 0.202 219 Q C 1.550 177.591 176.000 0.068 0.000 0.883 219 Q CA 0.414 56.299 55.803 0.137 0.000 0.952 219 Q CB 0.443 29.328 28.738 0.246 0.000 1.078 219 Q HN 0.510 nan 8.270 nan 0.000 0.493 220 G N 0.852 109.696 108.800 0.074 0.000 2.148 220 G HA2 -0.279 3.683 3.960 0.004 0.000 0.254 220 G HA3 -0.279 3.683 3.960 0.004 0.000 0.254 220 G C -0.163 174.704 174.900 -0.056 0.000 0.981 220 G CA -0.244 44.847 45.100 -0.015 0.000 0.670 220 G HN 0.294 nan 8.290 nan 0.000 0.528 221 F N 1.376 121.355 119.950 0.049 0.000 2.443 221 F HA 0.482 5.012 4.527 0.004 0.000 0.353 221 F C 1.175 177.019 175.800 0.073 0.000 1.101 221 F CA -0.248 57.790 58.000 0.063 0.000 1.226 221 F CB 0.824 39.882 39.000 0.097 0.000 1.140 221 F HN -0.171 nan 8.300 nan 0.000 0.557 222 K N 2.128 122.676 120.400 0.246 0.000 2.118 222 K HA 0.378 4.700 4.320 0.004 0.000 0.264 222 K C 0.891 177.629 176.600 0.230 0.000 1.000 222 K CA -0.029 56.371 56.287 0.189 0.000 0.929 222 K CB 0.863 33.447 32.500 0.140 0.000 1.021 222 K HN 0.682 nan 8.250 nan 0.000 0.463 223 A N 1.947 124.884 122.820 0.195 0.000 1.927 223 A HA -0.258 4.064 4.320 0.004 0.000 0.220 223 A C 2.054 179.787 177.584 0.248 0.000 1.185 223 A CA 2.652 54.813 52.037 0.206 0.000 0.639 223 A CB -0.718 18.384 19.000 0.169 0.000 0.820 223 A HN 0.768 nan 8.150 nan 0.000 0.451 224 A N -0.976 121.987 122.820 0.239 0.000 2.067 224 A HA -0.088 4.235 4.320 0.004 0.000 0.219 224 A C 1.474 179.333 177.584 0.459 0.000 1.158 224 A CA 1.521 53.730 52.037 0.288 0.000 0.661 224 A CB -0.275 18.857 19.000 0.221 0.000 0.801 224 A HN 0.515 nan 8.150 nan 0.000 0.452 225 D N -0.701 119.922 120.400 0.372 0.000 2.349 225 D HA 0.170 4.812 4.640 0.004 0.000 0.214 225 D C -0.247 176.203 176.300 0.251 0.000 1.063 225 D CA 0.312 54.472 54.000 0.266 0.000 0.847 225 D CB 0.541 41.488 40.800 0.245 0.000 0.933 225 D HN 0.219 nan 8.370 nan 0.000 0.513 226 I N 1.749 122.590 120.570 0.451 0.000 2.447 226 I HA 0.362 4.535 4.170 0.004 0.000 0.287 226 I C -0.239 176.125 176.117 0.413 0.000 1.023 226 I CA -0.664 60.881 61.300 0.408 0.000 1.083 226 I CB 1.954 40.096 38.000 0.237 0.000 1.245 226 I HN -0.260 nan 8.210 nan 0.000 0.434 227 I N 5.006 125.815 120.570 0.398 0.000 2.418 227 I HA 0.648 4.821 4.170 0.004 0.000 0.287 227 I C 0.335 176.505 176.117 0.088 0.000 1.008 227 I CA -0.328 61.051 61.300 0.131 0.000 1.104 227 I CB 2.224 40.150 38.000 -0.123 0.000 1.264 227 I HN 0.665 nan 8.210 nan 0.000 0.438 228 G N 6.877 115.700 108.800 0.037 0.000 2.643 228 G HA2 0.789 4.752 3.960 0.004 0.000 0.305 228 G HA3 0.789 4.752 3.960 0.004 0.000 0.305 228 G C -1.125 173.634 174.900 -0.234 0.000 1.387 228 G CA -0.388 44.690 45.100 -0.037 0.000 0.982 228 G HN 0.462 nan 8.290 nan 0.000 0.501 229 I N 2.158 122.604 120.570 -0.206 0.000 2.410 229 I HA 0.419 4.591 4.170 0.004 0.000 0.286 229 I C 1.011 177.003 176.117 -0.209 0.000 1.009 229 I CA -0.700 60.422 61.300 -0.298 0.000 1.111 229 I CB 2.053 39.982 38.000 -0.118 0.000 1.262 229 I HN 0.575 nan 8.210 nan 0.000 0.443 230 G N 6.390 115.031 108.800 -0.264 0.000 2.616 230 G HA2 0.646 4.608 3.960 0.004 0.000 0.268 230 G HA3 0.646 4.608 3.960 0.004 0.000 0.268 230 G C -0.492 174.430 174.900 0.037 0.000 1.213 230 G CA -0.341 44.793 45.100 0.057 0.000 0.926 230 G HN 0.507 nan 8.290 nan 0.000 0.523 231 I N -0.282 120.331 120.570 0.071 0.000 2.466 231 I HA 0.278 4.451 4.170 0.004 0.000 0.289 231 I C 0.218 176.370 176.117 0.057 0.000 1.026 231 I CA -0.433 60.896 61.300 0.048 0.000 1.078 231 I CB 2.002 40.024 38.000 0.037 0.000 1.249 231 I HN 0.871 nan 8.210 nan 0.000 0.429 232 N N 3.306 122.033 118.700 0.044 0.000 2.994 232 N HA -0.164 4.578 4.740 0.004 0.000 0.221 232 N C 0.999 176.532 175.510 0.039 0.000 0.900 232 N CA 0.484 53.555 53.050 0.035 0.000 1.008 232 N CB -0.693 37.815 38.487 0.036 0.000 1.053 232 N HN 1.109 nan 8.380 nan 0.000 0.580 233 G N 0.002 108.840 108.800 0.063 0.000 2.296 233 G HA2 -0.365 3.598 3.960 0.004 0.000 0.282 233 G HA3 -0.365 3.598 3.960 0.004 0.000 0.282 233 G C 0.898 175.820 174.900 0.038 0.000 1.014 233 G CA 0.633 45.774 45.100 0.068 0.000 0.812 233 G HN 0.367 nan 8.290 nan 0.000 0.508 234 V N -0.272 119.660 119.914 0.029 0.000 2.392 234 V HA -0.122 4.001 4.120 0.004 0.000 0.249 234 V C 2.079 178.157 176.094 -0.026 0.000 1.059 234 V CA 2.563 64.865 62.300 0.004 0.000 1.051 234 V CB -0.110 31.716 31.823 0.005 0.000 0.658 234 V HN 0.506 nan 8.190 nan 0.000 0.455 235 D N -1.440 118.927 120.400 -0.054 0.000 2.433 235 D HA 0.282 4.925 4.640 0.004 0.000 0.211 235 D C 1.881 178.061 176.300 -0.200 0.000 1.114 235 D CA 0.803 54.718 54.000 -0.141 0.000 0.837 235 D CB 0.637 41.307 40.800 -0.217 0.000 0.984 235 D HN 0.368 nan 8.370 nan 0.000 0.505 236 A N 0.678 123.449 122.820 -0.082 0.000 1.883 236 A HA -0.149 4.174 4.320 0.004 0.000 0.217 236 A C 2.365 179.875 177.584 -0.124 0.000 1.186 236 A CA 1.185 53.209 52.037 -0.022 0.000 0.624 236 A CB -0.649 18.425 19.000 0.124 0.000 0.822 236 A HN 0.125 nan 8.150 nan 0.000 0.444 237 V N 0.927 120.800 119.914 -0.068 0.000 2.233 237 V HA -0.280 3.843 4.120 0.004 0.000 0.247 237 V C 3.089 179.109 176.094 -0.124 0.000 1.050 237 V CA 2.629 64.901 62.300 -0.047 0.000 1.010 237 V CB -0.972 30.914 31.823 0.106 0.000 0.637 237 V HN 0.840 nan 8.190 nan 0.000 0.444 238 S N 0.070 115.712 115.700 -0.097 0.000 2.382 238 S HA -0.280 4.193 4.470 0.004 0.000 0.228 238 S C 1.896 176.404 174.600 -0.152 0.000 1.027 238 S CA 1.841 59.985 58.200 -0.095 0.000 0.991 238 S CB -0.448 62.702 63.200 -0.084 0.000 0.823 238 S HN 0.638 nan 8.310 nan 0.000 0.469 239 E N 1.693 121.752 120.200 -0.234 0.000 2.072 239 E HA 0.045 4.397 4.350 0.004 0.000 0.190 239 E C 1.895 178.368 176.600 -0.212 0.000 0.982 239 E CA 1.148 57.390 56.400 -0.262 0.000 0.803 239 E CB -0.544 28.849 29.700 -0.512 0.000 0.755 239 E HN 0.643 nan 8.360 nan 0.000 0.453 240 L N 0.154 121.186 121.223 -0.318 0.000 2.376 240 L HA 0.012 4.355 4.340 0.004 0.000 0.219 240 L C 1.986 178.525 176.870 -0.551 0.000 1.133 240 L CA 0.733 55.283 54.840 -0.484 0.000 0.816 240 L CB -0.102 41.467 42.059 -0.817 0.000 0.933 240 L HN 0.046 nan 8.230 nan 0.000 0.449 241 S N -0.801 114.674 115.700 -0.375 0.000 2.561 241 S HA 0.016 4.489 4.470 0.004 0.000 0.225 241 S C 0.767 175.381 174.600 0.024 0.000 0.977 241 S CA 0.269 58.460 58.200 -0.015 0.000 0.926 241 S CB -0.112 63.149 63.200 0.102 0.000 0.769 241 S HN 0.319 nan 8.310 nan 0.000 0.533 242 K N 0.942 121.324 120.400 -0.031 0.000 2.336 242 K HA 0.262 4.585 4.320 0.004 0.000 0.262 242 K C 1.417 178.034 176.600 0.029 0.000 0.992 242 K CA 0.154 56.441 56.287 -0.000 0.000 0.927 242 K CB 0.224 32.717 32.500 -0.013 0.000 0.956 242 K HN 0.119 nan 8.250 nan 0.000 0.495 243 A N 1.976 124.816 122.820 0.033 0.000 1.902 243 A HA -0.154 4.169 4.320 0.004 0.000 0.217 243 A C 1.306 178.918 177.584 0.046 0.000 1.181 243 A CA 1.973 54.035 52.037 0.042 0.000 0.623 243 A CB -0.724 18.297 19.000 0.035 0.000 0.818 243 A HN 0.749 nan 8.150 nan 0.000 0.443 244 Q N -1.007 118.819 119.800 0.043 0.000 2.226 244 Q HA 0.718 5.061 4.340 0.004 0.000 0.256 244 Q C -0.010 176.025 176.000 0.059 0.000 0.962 244 Q CA -0.406 55.429 55.803 0.053 0.000 0.887 244 Q CB 0.736 29.506 28.738 0.053 0.000 1.282 244 Q HN 1.552 nan 8.270 nan 0.000 0.449 245 A N 1.460 124.324 122.820 0.074 0.000 2.440 245 A HA 0.598 4.921 4.320 0.004 0.000 0.251 245 A C 0.771 178.421 177.584 0.109 0.000 1.089 245 A CA 0.540 52.633 52.037 0.092 0.000 0.779 245 A CB -0.174 18.890 19.000 0.107 0.000 1.022 245 A HN 1.514 nan 8.150 nan 0.000 0.492 246 T N -0.990 113.642 114.554 0.130 0.000 2.807 246 T HA 0.588 4.941 4.350 0.004 0.000 0.277 246 T C 1.249 176.067 174.700 0.197 0.000 1.006 246 T CA 0.053 62.245 62.100 0.153 0.000 1.006 246 T CB 1.151 70.103 68.868 0.141 0.000 1.274 246 T HN 0.949 nan 8.240 nan 0.000 0.569 247 G N -0.466 108.457 108.800 0.206 0.000 2.509 247 G HA2 0.012 3.975 3.960 0.004 0.000 0.218 247 G HA3 0.012 3.975 3.960 0.004 0.000 0.218 247 G C 0.231 175.272 174.900 0.235 0.000 1.124 247 G CA -0.148 45.084 45.100 0.219 0.000 0.776 247 G HN 0.657 nan 8.290 nan 0.000 0.547 248 F N 1.614 121.621 119.950 0.094 0.000 2.494 248 F HA 0.360 4.889 4.527 0.003 0.000 0.351 248 F C 1.248 177.099 175.800 0.085 0.000 1.205 248 F CA -1.317 56.725 58.000 0.070 0.000 1.125 248 F CB 0.456 39.465 39.000 0.015 0.000 1.268 248 F HN 0.138 nan 8.300 nan 0.000 0.593 249 Y N 4.738 124.881 120.300 -0.261 0.000 2.286 249 Y HA 0.322 4.874 4.550 0.004 0.000 0.293 249 Y C 1.025 176.782 175.900 -0.238 0.000 1.124 249 Y CA 0.971 58.962 58.100 -0.181 0.000 1.178 249 Y CB -0.102 38.264 38.460 -0.155 0.000 1.010 249 Y HN 0.499 nan 8.280 nan 0.000 0.536 250 G N -1.443 106.981 108.800 -0.626 0.000 2.490 250 G HA2 0.416 4.379 3.960 0.004 0.000 0.308 250 G HA3 0.416 4.379 3.960 0.004 0.000 0.308 250 G C -1.692 172.915 174.900 -0.489 0.000 1.286 250 G CA -0.239 44.548 45.100 -0.521 0.000 0.825 250 G HN 0.155 nan 8.290 nan 0.000 0.479 251 S N -1.396 114.190 115.700 -0.190 0.000 2.537 251 S HA 0.650 5.122 4.470 0.004 0.000 0.270 251 S C -1.382 173.201 174.600 -0.029 0.000 1.142 251 S CA -0.601 57.562 58.200 -0.061 0.000 0.870 251 S CB 1.262 64.528 63.200 0.110 0.000 1.112 251 S HN 0.643 nan 8.310 nan 0.000 0.466 252 L N 4.276 125.493 121.223 -0.010 0.000 2.264 252 L HA 0.564 4.906 4.340 0.004 0.000 0.289 252 L C -1.028 175.846 176.870 0.007 0.000 1.044 252 L CA -0.524 54.314 54.840 -0.002 0.000 0.807 252 L CB 0.945 43.005 42.059 0.001 0.000 1.192 252 L HN 0.500 nan 8.230 nan 0.000 0.425 253 L N 4.960 126.181 121.223 -0.003 0.000 2.343 253 L HA 0.542 4.884 4.340 0.004 0.000 0.278 253 L C -2.419 174.428 176.870 -0.040 0.000 0.996 253 L CA -2.175 52.655 54.840 -0.016 0.000 0.831 253 L CB 1.382 43.431 42.059 -0.017 0.000 1.232 253 L HN 0.302 nan 8.230 nan 0.000 0.413 254 P HA 0.075 nan 4.420 nan 0.000 0.269 254 P C -0.566 176.603 177.300 -0.218 0.000 1.209 254 P CA -0.128 62.911 63.100 -0.101 0.000 0.776 254 P CB 0.674 32.315 31.700 -0.099 0.000 0.876 255 S N 4.768 120.347 115.700 -0.203 0.000 2.405 255 S HA 0.156 4.629 4.470 0.004 0.000 0.291 255 S C -1.280 173.125 174.600 -0.326 0.000 1.137 255 S CA -0.764 57.309 58.200 -0.212 0.000 1.061 255 S CB 0.175 63.296 63.200 -0.131 0.000 1.001 255 S HN 0.452 nan 8.310 nan 0.000 0.507 256 P HA -0.134 nan 4.420 nan 0.000 0.221 256 P C 1.040 178.242 177.300 -0.164 0.000 1.150 256 P CA 0.920 63.880 63.100 -0.234 0.000 0.800 256 P CB 0.062 31.670 31.700 -0.153 0.000 0.787 257 D N 0.323 120.502 120.400 -0.368 0.000 2.117 257 D HA -0.111 4.532 4.640 0.004 0.000 0.197 257 D C 1.825 177.889 176.300 -0.394 0.000 0.987 257 D CA 1.097 54.593 54.000 -0.839 0.000 0.829 257 D CB -1.069 38.762 40.800 -1.616 0.000 0.961 257 D HN 0.080 nan 8.370 nan 0.000 0.460 258 V N 1.163 120.979 119.914 -0.163 0.000 2.488 258 V HA -0.173 3.950 4.120 0.004 0.000 0.246 258 V C 2.463 178.700 176.094 0.239 0.000 1.046 258 V CA 1.303 63.642 62.300 0.064 0.000 1.053 258 V CB -0.824 31.037 31.823 0.063 0.000 0.679 258 V HN 0.312 nan 8.190 nan 0.000 0.458 259 H N 0.386 119.487 119.070 0.052 0.000 2.319 259 H HA -0.149 4.410 4.556 0.004 0.000 0.299 259 H C 2.410 177.879 175.328 0.234 0.000 1.092 259 H CA 1.338 57.459 56.048 0.123 0.000 1.302 259 H CB -0.298 29.529 29.762 0.108 0.000 1.373 259 H HN 0.510 nan 8.280 nan 0.000 0.497 260 G N 0.081 109.098 108.800 0.360 0.000 2.459 260 G HA2 -0.327 3.636 3.960 0.004 0.000 0.217 260 G HA3 -0.327 3.636 3.960 0.004 0.000 0.217 260 G C 1.581 176.701 174.900 0.367 0.000 1.183 260 G CA 0.896 46.194 45.100 0.330 0.000 0.776 260 G HN 0.406 nan 8.290 nan 0.000 0.552 261 Y N 1.379 121.838 120.300 0.265 0.000 2.145 261 Y HA -0.083 4.470 4.550 0.004 0.000 0.286 261 Y C 2.840 178.881 175.900 0.235 0.000 1.145 261 Y CA 2.314 60.574 58.100 0.267 0.000 1.148 261 Y CB -0.065 38.559 38.460 0.273 0.000 0.981 261 Y HN 0.189 nan 8.280 nan 0.000 0.507 262 K N 0.403 121.031 120.400 0.381 0.000 2.031 262 K HA -0.124 4.198 4.320 0.004 0.000 0.205 262 K C 2.307 179.004 176.600 0.162 0.000 1.049 262 K CA 1.802 58.245 56.287 0.260 0.000 0.939 262 K CB -0.729 31.868 32.500 0.162 0.000 0.717 262 K HN 0.403 nan 8.250 nan 0.000 0.438 263 S N -0.466 115.342 115.700 0.179 0.000 2.370 263 S HA -0.161 4.312 4.470 0.004 0.000 0.226 263 S C 2.164 176.865 174.600 0.169 0.000 1.033 263 S CA 1.719 60.006 58.200 0.145 0.000 1.011 263 S CB -0.757 62.543 63.200 0.166 0.000 0.852 263 S HN 0.260 nan 8.310 nan 0.000 0.457 264 S N 1.505 117.362 115.700 0.261 0.000 2.368 264 S HA -0.091 4.382 4.470 0.004 0.000 0.225 264 S C 1.952 176.638 174.600 0.144 0.000 1.030 264 S CA 1.256 59.609 58.200 0.255 0.000 0.999 264 S CB -0.446 62.968 63.200 0.357 0.000 0.844 264 S HN 0.730 nan 8.310 nan 0.000 0.459 265 E N 0.775 121.034 120.200 0.097 0.000 2.077 265 E HA -0.118 4.234 4.350 0.004 0.000 0.193 265 E C 2.048 178.741 176.600 0.154 0.000 0.989 265 E CA 0.936 57.408 56.400 0.121 0.000 0.800 265 E CB -0.135 29.632 29.700 0.113 0.000 0.746 265 E HN 0.443 nan 8.360 nan 0.000 0.452 266 M N 0.220 119.882 119.600 0.102 0.000 2.159 266 M HA -0.168 4.314 4.480 0.004 0.000 0.263 266 M C 2.322 178.680 176.300 0.096 0.000 1.063 266 M CA 0.862 56.198 55.300 0.061 0.000 1.110 266 M CB -0.058 32.542 32.600 -0.000 0.000 1.374 266 M HN 0.216 nan 8.290 nan 0.000 0.411 267 L N -0.777 120.503 121.223 0.095 0.000 2.027 267 L HA -0.193 4.150 4.340 0.004 0.000 0.206 267 L C 2.262 179.143 176.870 0.017 0.000 1.074 267 L CA 1.833 56.726 54.840 0.088 0.000 0.745 267 L CB -0.959 41.100 42.059 0.000 0.000 0.898 267 L HN 0.296 nan 8.230 nan 0.000 0.433 268 Y N 0.438 120.625 120.300 -0.188 0.000 2.165 268 Y HA -0.293 4.260 4.550 0.004 0.000 0.286 268 Y C 2.372 178.252 175.900 -0.034 0.000 1.155 268 Y CA 2.185 60.143 58.100 -0.237 0.000 1.164 268 Y CB -0.347 37.957 38.460 -0.260 0.000 0.978 268 Y HN 0.351 nan 8.280 nan 0.000 0.513 269 N N -0.492 118.240 118.700 0.054 0.000 2.188 269 N HA -0.212 4.531 4.740 0.004 0.000 0.184 269 N C 1.556 177.076 175.510 0.016 0.000 1.018 269 N CA 1.325 54.376 53.050 0.003 0.000 0.858 269 N CB -0.898 37.644 38.487 0.092 0.000 0.989 269 N HN 0.531 nan 8.380 nan 0.000 0.426 270 W N 2.012 123.222 121.300 -0.150 0.000 2.354 270 W HA -0.059 4.603 4.660 0.004 0.000 0.315 270 W C 2.081 178.494 176.519 -0.177 0.000 1.206 270 W CA 0.693 57.953 57.345 -0.141 0.000 1.290 270 W CB -0.754 28.629 29.460 -0.128 0.000 1.152 270 W HN -0.209 nan 8.180 nan 0.000 0.489 271 V N 0.880 120.759 119.914 -0.059 0.000 2.323 271 V HA -0.201 3.922 4.120 0.004 0.000 0.244 271 V C 2.417 178.369 176.094 -0.236 0.000 1.041 271 V CA 2.416 64.582 62.300 -0.222 0.000 1.025 271 V CB -1.491 30.181 31.823 -0.252 0.000 0.656 271 V HN 0.191 nan 8.190 nan 0.000 0.451 272 A N -0.965 121.612 122.820 -0.404 0.000 2.030 272 A HA 0.002 4.325 4.320 0.004 0.000 0.215 272 A C 2.010 179.449 177.584 -0.243 0.000 1.164 272 A CA 1.069 52.852 52.037 -0.423 0.000 0.697 272 A CB -0.045 18.419 19.000 -0.894 0.000 0.827 272 A HN 0.524 nan 8.150 nan 0.000 0.457 273 K N -1.208 119.080 120.400 -0.187 0.000 2.477 273 K HA 0.125 4.447 4.320 0.004 0.000 0.208 273 K C -0.480 176.114 176.600 -0.011 0.000 1.117 273 K CA 0.162 56.405 56.287 -0.073 0.000 1.039 273 K CB 0.861 33.332 32.500 -0.048 0.000 0.937 273 K HN 0.213 nan 8.250 nan 0.000 0.570 274 D N 1.282 121.698 120.400 0.027 0.000 2.800 274 D HA -0.133 4.510 4.640 0.004 0.000 0.232 274 D C -1.111 175.245 176.300 0.094 0.000 1.137 274 D CA 0.538 54.600 54.000 0.104 0.000 0.718 274 D CB -0.591 40.239 40.800 0.051 0.000 1.084 274 D HN -0.066 nan 8.370 nan 0.000 0.432 275 V N 1.697 121.650 119.914 0.067 0.000 2.304 275 V HA 0.159 4.281 4.120 0.004 0.000 0.269 275 V C 0.758 176.709 176.094 -0.238 0.000 1.036 275 V CA -0.501 61.773 62.300 -0.044 0.000 0.840 275 V CB 1.411 33.209 31.823 -0.041 0.000 1.036 275 V HN 0.102 nan 8.190 nan 0.000 0.466 276 E N 6.342 126.329 120.200 -0.355 0.000 2.415 276 E HA 0.139 4.492 4.350 0.004 0.000 0.263 276 E C -2.181 174.014 176.600 -0.675 0.000 0.995 276 E CA -1.274 54.628 56.400 -0.830 0.000 0.915 276 E CB 0.900 30.322 29.700 -0.462 0.000 0.951 276 E HN 0.450 nan 8.360 nan 0.000 0.449 277 P HA 0.154 nan 4.420 nan 0.000 0.274 277 P C -2.481 174.581 177.300 -0.396 0.000 1.237 277 P CA -1.123 61.669 63.100 -0.513 0.000 0.793 277 P CB -0.019 31.378 31.700 -0.505 0.000 0.977 278 P HA 0.119 nan 4.420 nan 0.000 0.272 278 P C 0.483 177.689 177.300 -0.157 0.000 1.240 278 P CA -0.165 62.828 63.100 -0.178 0.000 0.791 278 P CB 0.947 32.567 31.700 -0.133 0.000 0.978 279 K N -0.325 120.022 120.400 -0.087 0.000 2.113 279 K HA -0.100 4.223 4.320 0.004 0.000 0.208 279 K C 0.617 177.250 176.600 0.055 0.000 1.047 279 K CA 1.463 57.729 56.287 -0.035 0.000 0.928 279 K CB -0.220 32.277 32.500 -0.004 0.000 0.716 279 K HN 0.412 nan 8.250 nan 0.000 0.446 280 F N 0.456 120.343 119.950 -0.105 0.000 2.547 280 F HA 0.254 4.785 4.527 0.006 0.000 0.316 280 F C -1.313 174.434 175.800 -0.088 0.000 1.121 280 F CA -0.712 57.232 58.000 -0.092 0.000 0.911 280 F CB 2.224 41.182 39.000 -0.070 0.000 1.179 280 F HN -0.355 nan 8.300 nan 0.000 0.443 281 T N 5.512 119.534 114.554 -0.886 0.000 2.912 281 T HA 0.166 4.518 4.350 0.004 0.000 0.326 281 T C -0.657 173.406 174.700 -1.061 0.000 1.080 281 T CA -0.521 61.121 62.100 -0.762 0.000 1.000 281 T CB 0.745 69.382 68.868 -0.385 0.000 1.008 281 T HN 0.668 nan 8.240 nan 0.000 0.473 282 E N 3.118 122.695 120.200 -1.038 0.000 2.344 282 E HA 0.309 4.661 4.350 0.004 0.000 0.270 282 E C -0.880 175.541 176.600 -0.297 0.000 1.021 282 E CA -0.300 55.717 56.400 -0.640 0.000 0.887 282 E CB 0.659 30.221 29.700 -0.229 0.000 0.997 282 E HN 0.265 nan 8.360 nan 0.000 0.429 283 V N 4.445 124.250 119.914 -0.183 0.000 2.448 283 V HA 0.116 4.239 4.120 0.004 0.000 0.295 283 V C 1.093 177.209 176.094 0.037 0.000 1.025 283 V CA -0.102 62.152 62.300 -0.077 0.000 0.859 283 V CB 1.510 33.253 31.823 -0.135 0.000 0.988 283 V HN 0.962 nan 8.190 nan 0.000 0.431 284 T N -0.354 114.223 114.554 0.039 0.000 3.040 284 T HA 0.061 4.414 4.350 0.004 0.000 0.252 284 T C 0.365 175.099 174.700 0.056 0.000 1.064 284 T CA -0.095 62.035 62.100 0.050 0.000 1.110 284 T CB -0.212 68.671 68.868 0.026 0.000 0.921 284 T HN 0.579 nan 8.240 nan 0.000 0.480 285 D N 2.009 122.440 120.400 0.051 0.000 2.502 285 D HA 0.344 4.987 4.640 0.004 0.000 0.249 285 D C -0.607 175.708 176.300 0.024 0.000 1.188 285 D CA 0.330 54.347 54.000 0.028 0.000 0.890 285 D CB 0.838 41.645 40.800 0.012 0.000 1.140 285 D HN 0.263 nan 8.370 nan 0.000 0.505 286 V N 3.660 123.580 119.914 0.011 0.000 2.733 286 V HA 0.478 4.601 4.120 0.004 0.000 0.306 286 V C -1.178 174.913 176.094 -0.005 0.000 1.084 286 V CA -0.803 61.499 62.300 0.004 0.000 0.905 286 V CB 2.180 34.014 31.823 0.020 0.000 1.010 286 V HN 0.297 nan 8.190 nan 0.000 0.424 287 V N 7.543 127.449 119.914 -0.014 0.000 2.483 287 V HA 0.633 4.755 4.120 0.004 0.000 0.295 287 V C -0.509 175.579 176.094 -0.010 0.000 1.035 287 V CA -0.704 61.589 62.300 -0.012 0.000 0.896 287 V CB 1.806 33.618 31.823 -0.018 0.000 0.986 287 V HN 0.927 nan 8.190 nan 0.000 0.447 288 L N 8.329 129.546 121.223 -0.010 0.000 2.261 288 L HA 0.566 4.909 4.340 0.004 0.000 0.289 288 L C -0.137 176.715 176.870 -0.030 0.000 1.059 288 L CA 0.126 54.952 54.840 -0.022 0.000 0.816 288 L CB 0.801 42.849 42.059 -0.017 0.000 1.191 288 L HN 0.651 nan 8.230 nan 0.000 0.431 289 I N 2.735 123.288 120.570 -0.028 0.000 2.342 289 I HA 0.642 4.814 4.170 0.004 0.000 0.291 289 I C 0.229 176.290 176.117 -0.093 0.000 1.010 289 I CA -0.183 61.113 61.300 -0.007 0.000 1.308 289 I CB 1.254 39.293 38.000 0.066 0.000 1.400 289 I HN 0.691 nan 8.210 nan 0.000 0.488 290 T N 1.809 116.296 114.554 -0.112 0.000 2.910 290 T HA 0.478 4.831 4.350 0.004 0.000 0.287 290 T C 0.958 175.615 174.700 -0.071 0.000 1.050 290 T CA -0.842 61.097 62.100 -0.267 0.000 1.011 290 T CB 1.954 70.540 68.868 -0.470 0.000 1.195 290 T HN 0.694 nan 8.240 nan 0.000 0.540 291 R N 0.106 120.536 120.500 -0.116 0.000 2.096 291 R HA -0.149 4.194 4.340 0.004 0.000 0.240 291 R C 2.020 178.459 176.300 0.232 0.000 1.139 291 R CA 2.014 58.140 56.100 0.043 0.000 0.952 291 R CB -0.541 29.766 30.300 0.013 0.000 0.854 291 R HN 0.724 nan 8.270 nan 0.000 0.436 292 D N 0.317 120.776 120.400 0.098 0.000 2.203 292 D HA -0.168 4.474 4.640 0.004 0.000 0.199 292 D C 0.988 177.341 176.300 0.087 0.000 0.997 292 D CA 1.595 55.647 54.000 0.087 0.000 0.863 292 D CB -0.047 40.783 40.800 0.049 0.000 0.928 292 D HN 0.399 nan 8.370 nan 0.000 0.458 293 N N -0.919 117.847 118.700 0.109 0.000 2.145 293 N HA -0.053 4.689 4.740 0.004 0.000 0.219 293 N C 1.442 176.990 175.510 0.064 0.000 1.266 293 N CA -0.121 52.964 53.050 0.059 0.000 0.902 293 N CB -1.067 37.438 38.487 0.030 0.000 1.078 293 N HN 0.158 nan 8.380 nan 0.000 0.513 294 F N 0.935 120.867 119.950 -0.029 0.000 2.408 294 F HA 0.252 4.782 4.527 0.005 0.000 0.300 294 F C 1.545 177.338 175.800 -0.011 0.000 1.090 294 F CA 0.443 58.431 58.000 -0.020 0.000 1.427 294 F CB -0.251 38.741 39.000 -0.014 0.000 1.070 294 F HN -0.153 nan 8.300 nan 0.000 0.549 295 K N 1.350 121.333 120.400 -0.696 0.000 1.967 295 K HA -0.130 4.192 4.320 0.004 0.000 0.212 295 K C 2.363 178.817 176.600 -0.243 0.000 1.044 295 K CA 1.849 57.801 56.287 -0.559 0.000 0.942 295 K CB -1.179 31.048 32.500 -0.455 0.000 0.726 295 K HN 0.514 nan 8.250 nan 0.000 0.440 296 E N 1.033 121.141 120.200 -0.153 0.000 2.204 296 E HA -0.180 4.173 4.350 0.004 0.000 0.195 296 E C 1.896 178.464 176.600 -0.052 0.000 0.990 296 E CA 1.365 57.716 56.400 -0.081 0.000 0.821 296 E CB -0.375 29.293 29.700 -0.053 0.000 0.750 296 E HN 0.397 nan 8.360 nan 0.000 0.477 297 E N -0.105 120.069 120.200 -0.043 0.000 2.086 297 E HA 0.117 4.470 4.350 0.004 0.000 0.190 297 E C 0.664 177.262 176.600 -0.004 0.000 0.975 297 E CA 0.815 57.209 56.400 -0.009 0.000 0.813 297 E CB -0.264 29.447 29.700 0.020 0.000 0.768 297 E HN 0.512 nan 8.360 nan 0.000 0.457 298 C N 2.813 122.112 119.300 -0.003 0.000 3.247 298 C HA 0.122 4.585 4.460 0.004 0.000 0.573 298 C C 1.360 176.338 174.990 -0.020 0.000 1.106 298 C CA 0.030 59.051 59.018 0.006 0.000 1.209 298 C CB -1.924 25.844 27.740 0.045 0.000 1.460 298 C HN 0.462 nan 8.230 nan 0.000 0.634 299 E N 0.305 120.495 120.200 -0.016 0.000 2.340 299 E HA 0.318 4.671 4.350 0.004 0.000 0.198 299 E C 0.762 177.365 176.600 0.005 0.000 0.961 299 E CA 0.603 56.995 56.400 -0.012 0.000 0.905 299 E CB 0.260 29.953 29.700 -0.012 0.000 0.884 299 E HN 0.500 nan 8.360 nan 0.000 0.491 300 K N 0.000 120.403 120.400 0.005 0.000 2.780 300 K HA 0.000 4.323 4.320 0.004 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543