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 3evr_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSSRRKWNKT GHAVRAIGRL SSLENVYIMA DKQKNGIKAN FKIRHNIEDG DATA SEQUENCE GVQLAYHYQQ NTPIGDGPVL LPDNHYLSTQ SKLSKDPNEK RDHMVLLEFV DATA SEQUENCE TAAGITLGXX XXXXXXXXXX XVSKGEELFT GVVPILVELD GDVNGHKFSV DATA SEQUENCE SGEGEGDATY GKLTLKFICT TGKLPVPWPT LVTTLXXXVQ CFSRYPDHMK DATA SEQUENCE QHDFFKSAMP EGYIQERTIF FKDDGNYKTR AEVKFEGDTL VNRIELKGID DATA SEQUENCE FKEDGNILGH KLEYNTRDQL TEEQIAEFKE AFSLFDKDGD GTITTKELGT DATA SEQUENCE VMRSLGQNPT EAELQDMINE VDADGNGTID FPEFLTMMAR KMKDTDSEEE DATA SEQUENCE IREAFRVFDK DGNGYISAAE LRHVMTNLGE KLTDEEVDEM IREADIDGDG DATA SEQUENCE QVNYEEFVQM MTA 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.329 176.300 0.048 0.000 2.045 38 D CA 0.000 54.024 54.000 0.040 0.000 0.868 38 D CB 0.000 40.826 40.800 0.044 0.000 0.688 39 S N 1.392 117.118 115.700 0.044 0.000 2.470 39 S HA -0.002 4.465 4.470 -0.004 0.000 0.225 39 S C 1.615 176.244 174.600 0.049 0.000 1.006 39 S CA 1.288 59.512 58.200 0.039 0.000 0.934 39 S CB 0.285 63.501 63.200 0.025 0.000 0.778 39 S HN 0.374 nan 8.310 nan 0.000 0.517 40 S N 1.263 117.007 115.700 0.073 0.000 2.357 40 S HA 0.010 4.477 4.470 -0.004 0.000 0.221 40 S C 1.869 176.598 174.600 0.215 0.000 1.031 40 S CA 0.960 59.228 58.200 0.113 0.000 0.982 40 S CB -0.310 62.983 63.200 0.155 0.000 0.853 40 S HN 0.590 nan 8.310 nan 0.000 0.458 41 R N 1.555 122.176 120.500 0.202 0.000 2.152 41 R HA -0.042 4.295 4.340 -0.004 0.000 0.232 41 R C 2.383 178.791 176.300 0.179 0.000 1.117 41 R CA 1.239 57.469 56.100 0.217 0.000 0.981 41 R CB -0.106 30.256 30.300 0.103 0.000 0.870 41 R HN 0.389 nan 8.270 nan 0.000 0.451 42 R N 0.249 120.821 120.500 0.120 0.000 2.153 42 R HA -0.033 4.305 4.340 -0.004 0.000 0.218 42 R C 1.406 177.761 176.300 0.090 0.000 1.072 42 R CA 1.155 57.313 56.100 0.097 0.000 0.990 42 R CB -0.019 30.323 30.300 0.071 0.000 0.889 42 R HN 0.119 nan 8.270 nan 0.000 0.452 43 K N 0.032 120.464 120.400 0.054 0.000 2.103 43 K HA -0.097 4.221 4.320 -0.004 0.000 0.204 43 K C 1.658 178.238 176.600 -0.033 0.000 1.052 43 K CA 1.620 57.893 56.287 -0.024 0.000 0.945 43 K CB -0.157 32.273 32.500 -0.117 0.000 0.722 43 K HN 0.220 nan 8.250 nan 0.000 0.443 44 W N 1.723 123.031 121.300 0.014 0.000 2.355 44 W HA -0.161 4.497 4.660 -0.003 0.000 0.309 44 W C 1.965 178.462 176.519 -0.036 0.000 1.206 44 W CA 0.946 58.280 57.345 -0.018 0.000 1.284 44 W CB -0.407 29.010 29.460 -0.071 0.000 1.145 44 W HN 0.118 nan 8.180 nan 0.000 0.502 45 N N 0.297 119.110 118.700 0.188 0.000 2.069 45 N HA -0.218 4.519 4.740 -0.004 0.000 0.191 45 N C 1.642 177.198 175.510 0.076 0.000 1.031 45 N CA 1.936 55.006 53.050 0.035 0.000 0.852 45 N CB -0.533 37.993 38.487 0.066 0.000 1.018 45 N HN 0.058 nan 8.380 nan 0.000 0.423 46 K N -0.059 120.440 120.400 0.165 0.000 2.026 46 K HA -0.100 4.217 4.320 -0.004 0.000 0.208 46 K C 1.606 178.331 176.600 0.209 0.000 1.048 46 K CA 1.630 58.047 56.287 0.217 0.000 0.929 46 K CB -0.255 32.331 32.500 0.144 0.000 0.713 46 K HN 0.110 nan 8.250 nan 0.000 0.439 47 T N 0.020 114.670 114.554 0.160 0.000 2.746 47 T HA -0.082 4.266 4.350 -0.004 0.000 0.267 47 T C 1.775 176.656 174.700 0.301 0.000 1.039 47 T CA 1.367 63.583 62.100 0.193 0.000 1.142 47 T CB -0.543 68.435 68.868 0.183 0.000 0.866 47 T HN 0.556 nan 8.240 nan 0.000 0.444 48 G N 0.349 109.320 108.800 0.285 0.000 2.418 48 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.217 48 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.217 48 G C 1.232 176.274 174.900 0.236 0.000 1.158 48 G CA 0.775 46.026 45.100 0.251 0.000 0.771 48 G HN 0.591 nan 8.290 nan 0.000 0.545 49 H N 0.225 119.459 119.070 0.274 0.000 2.389 49 H HA 0.141 4.694 4.556 -0.005 0.000 0.299 49 H C 2.924 178.452 175.328 0.333 0.000 1.081 49 H CA 0.607 56.832 56.048 0.295 0.000 1.345 49 H CB 0.179 30.160 29.762 0.364 0.000 1.393 49 H HN 0.429 nan 8.280 nan 0.000 0.520 50 A N 0.476 123.568 122.820 0.452 0.000 1.877 50 A HA -0.157 4.161 4.320 -0.004 0.000 0.216 50 A C 2.546 180.365 177.584 0.392 0.000 1.186 50 A CA 1.666 53.963 52.037 0.434 0.000 0.620 50 A CB -0.826 18.258 19.000 0.140 0.000 0.822 50 A HN 0.220 nan 8.150 nan 0.000 0.443 51 V N 0.126 120.224 119.914 0.307 0.000 2.343 51 V HA -0.253 3.864 4.120 -0.004 0.000 0.247 51 V C 2.647 178.899 176.094 0.263 0.000 1.051 51 V CA 2.244 64.708 62.300 0.273 0.000 1.036 51 V CB -0.856 31.167 31.823 0.333 0.000 0.654 51 V HN 0.659 nan 8.190 nan 0.000 0.451 52 R N 0.254 120.918 120.500 0.273 0.000 2.096 52 R HA -0.166 4.172 4.340 -0.004 0.000 0.235 52 R C 2.284 178.660 176.300 0.127 0.000 1.127 52 R CA 1.644 57.867 56.100 0.205 0.000 0.968 52 R CB -0.386 30.058 30.300 0.239 0.000 0.861 52 R HN 0.494 nan 8.270 nan 0.000 0.440 53 A N 1.053 123.971 122.820 0.164 0.000 1.902 53 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 53 A C 2.144 179.751 177.584 0.038 0.000 1.181 53 A CA 1.298 53.353 52.037 0.030 0.000 0.623 53 A CB -0.439 18.656 19.000 0.158 0.000 0.818 53 A HN 0.348 nan 8.150 nan 0.000 0.443 54 I N -0.258 120.418 120.570 0.176 0.000 2.286 54 I HA -0.185 3.982 4.170 -0.004 0.000 0.248 54 I C 2.662 178.829 176.117 0.083 0.000 1.115 54 I CA 0.944 62.329 61.300 0.141 0.000 1.392 54 I CB -0.538 37.588 38.000 0.211 0.000 1.065 54 I HN 0.406 nan 8.210 nan 0.000 0.418 55 G N 0.915 109.772 108.800 0.095 0.000 2.446 55 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.217 55 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.217 55 G C 1.709 176.624 174.900 0.025 0.000 1.168 55 G CA 1.043 46.187 45.100 0.073 0.000 0.771 55 G HN 0.215 nan 8.290 nan 0.000 0.551 56 R N 0.595 121.088 120.500 -0.011 0.000 2.073 56 R HA 0.084 4.422 4.340 -0.004 0.000 0.234 56 R C 2.517 178.780 176.300 -0.062 0.000 1.134 56 R CA 1.238 57.302 56.100 -0.061 0.000 0.952 56 R CB -0.957 29.262 30.300 -0.133 0.000 0.850 56 R HN 0.390 nan 8.270 nan 0.000 0.433 57 L N 0.078 121.266 121.223 -0.059 0.000 2.265 57 L HA -0.074 4.264 4.340 -0.004 0.000 0.215 57 L C 1.599 178.457 176.870 -0.018 0.000 1.117 57 L CA 1.410 56.221 54.840 -0.048 0.000 0.782 57 L CB -0.165 41.864 42.059 -0.050 0.000 0.914 57 L HN 0.178 nan 8.230 nan 0.000 0.441 58 S N -1.568 114.131 115.700 -0.002 0.000 2.575 58 S HA 0.109 4.576 4.470 -0.004 0.000 0.215 58 S C 0.755 175.357 174.600 0.002 0.000 0.966 58 S CA -0.206 57.998 58.200 0.008 0.000 0.911 58 S CB 0.292 63.508 63.200 0.026 0.000 0.780 58 S HN 0.221 nan 8.310 nan 0.000 0.514 59 S N 1.119 116.815 115.700 -0.006 0.000 2.690 59 S HA 0.605 5.072 4.470 -0.004 0.000 0.291 59 S C -0.487 174.110 174.600 -0.005 0.000 1.138 59 S CA -0.663 57.535 58.200 -0.003 0.000 1.013 59 S CB 1.063 64.260 63.200 -0.005 0.000 1.053 59 S HN 0.204 nan 8.310 nan 0.000 0.539 60 L N 2.423 123.657 121.223 0.018 0.000 2.337 60 L HA 0.427 4.765 4.340 -0.004 0.000 0.269 60 L C 0.373 177.337 176.870 0.156 0.000 1.018 60 L CA -0.187 54.708 54.840 0.091 0.000 0.876 60 L CB 0.753 42.793 42.059 -0.032 0.000 1.236 60 L HN 0.617 nan 8.230 nan 0.000 0.436 61 E N 0.460 120.694 120.200 0.058 0.000 2.498 61 E HA 0.184 4.531 4.350 -0.004 0.000 0.203 61 E C -0.007 176.479 176.600 -0.191 0.000 1.013 61 E CA -0.012 56.353 56.400 -0.057 0.000 0.927 61 E CB 0.535 30.171 29.700 -0.107 0.000 1.012 61 E HN 0.543 nan 8.360 nan 0.000 0.482 62 N N 0.470 118.943 118.700 -0.379 0.000 2.448 62 N HA 0.190 4.927 4.740 -0.004 0.000 0.274 62 N C -0.115 174.842 175.510 -0.923 0.000 1.239 62 N CA -0.476 52.116 53.050 -0.763 0.000 0.982 62 N CB 1.120 38.901 38.487 -1.177 0.000 1.199 62 N HN -0.251 nan 8.380 nan 0.000 0.576 63 V N 2.137 121.572 119.914 -0.798 0.000 2.320 63 V HA 0.189 4.306 4.120 -0.004 0.000 0.265 63 V C -0.883 174.912 176.094 -0.498 0.000 1.048 63 V CA -0.428 61.468 62.300 -0.674 0.000 0.865 63 V CB -1.130 30.245 31.823 -0.747 0.000 1.043 63 V HN 0.385 nan 8.190 nan 0.000 0.474 64 Y N 5.098 125.431 120.300 0.055 0.000 2.365 64 Y HA 0.561 5.109 4.550 -0.004 0.000 0.340 64 Y C 0.376 176.281 175.900 0.009 0.000 1.016 64 Y CA -0.548 57.582 58.100 0.049 0.000 1.196 64 Y CB 0.709 39.210 38.460 0.068 0.000 1.167 64 Y HN 0.431 nan 8.280 nan 0.000 0.509 65 I N 5.844 126.401 120.570 -0.022 0.000 2.474 65 I HA 0.521 4.689 4.170 -0.004 0.000 0.294 65 I C -0.281 175.787 176.117 -0.080 0.000 1.005 65 I CA -0.878 60.354 61.300 -0.113 0.000 1.113 65 I CB 1.514 39.304 38.000 -0.350 0.000 1.289 65 I HN 0.588 nan 8.210 nan 0.000 0.436 66 M N 3.915 123.501 119.600 -0.023 0.000 2.575 66 M HA 0.760 5.237 4.480 -0.004 0.000 0.284 66 M C -1.156 175.124 176.300 -0.034 0.000 1.253 66 M CA -0.827 54.474 55.300 0.001 0.000 0.861 66 M CB 2.029 34.645 32.600 0.027 0.000 1.733 66 M HN 0.494 nan 8.290 nan 0.000 0.462 67 A N 1.086 123.895 122.820 -0.017 0.000 2.445 67 A HA 0.343 4.660 4.320 -0.004 0.000 0.242 67 A C -0.536 177.010 177.584 -0.063 0.000 1.075 67 A CA 0.192 52.197 52.037 -0.053 0.000 0.777 67 A CB -0.060 18.933 19.000 -0.011 0.000 1.013 67 A HN 0.789 nan 8.150 nan 0.000 0.493 68 D N 1.132 121.471 120.400 -0.103 0.000 2.412 68 D HA 0.258 4.895 4.640 -0.004 0.000 0.276 68 D C 0.775 177.039 176.300 -0.060 0.000 1.196 68 D CA -0.472 53.483 54.000 -0.075 0.000 0.905 68 D CB 1.035 41.779 40.800 -0.094 0.000 1.081 68 D HN 0.444 nan 8.370 nan 0.000 0.502 69 K N 1.656 122.037 120.400 -0.032 0.000 2.097 69 K HA -0.132 4.185 4.320 -0.004 0.000 0.206 69 K C 1.549 178.143 176.600 -0.010 0.000 1.049 69 K CA 1.654 57.932 56.287 -0.016 0.000 0.933 69 K CB 0.085 32.583 32.500 -0.004 0.000 0.717 69 K HN 0.387 nan 8.250 nan 0.000 0.442 70 Q N -0.211 119.584 119.800 -0.010 0.000 2.234 70 Q HA -0.115 4.222 4.340 -0.004 0.000 0.206 70 Q C 0.931 176.932 176.000 0.000 0.000 0.980 70 Q CA 1.203 57.004 55.803 -0.002 0.000 0.869 70 Q CB 0.065 28.802 28.738 -0.002 0.000 0.912 70 Q HN 0.156 nan 8.270 nan 0.000 0.436 71 K N 0.146 120.540 120.400 -0.010 0.000 2.373 71 K HA 0.065 4.383 4.320 -0.004 0.000 0.202 71 K C 0.068 176.671 176.600 0.005 0.000 1.025 71 K CA -0.171 56.115 56.287 -0.002 0.000 1.115 71 K CB 0.397 32.889 32.500 -0.013 0.000 0.858 71 K HN 0.084 nan 8.250 nan 0.000 0.525 72 N N 0.957 119.657 118.700 0.001 0.000 2.740 72 N HA -0.187 4.550 4.740 -0.004 0.000 0.248 72 N C -0.120 175.400 175.510 0.017 0.000 1.062 72 N CA 1.115 54.181 53.050 0.027 0.000 0.704 72 N CB -0.927 37.599 38.487 0.064 0.000 0.968 72 N HN 0.496 nan 8.380 nan 0.000 0.547 73 G N -1.186 107.530 108.800 -0.140 0.000 2.827 73 G HA2 0.681 4.638 3.960 -0.004 0.000 0.202 73 G HA3 0.681 4.638 3.960 -0.004 0.000 0.202 73 G C -0.687 173.848 174.900 -0.608 0.000 1.185 73 G CA -0.199 44.600 45.100 -0.502 0.000 0.920 73 G HN 0.686 nan 8.290 nan 0.000 0.550 74 I N -1.915 118.220 120.570 -0.724 0.000 3.095 74 I HA 0.849 5.017 4.170 -0.004 0.000 0.310 74 I C -1.023 174.945 176.117 -0.249 0.000 1.196 74 I CA -1.239 59.773 61.300 -0.480 0.000 0.985 74 I CB 2.697 40.320 38.000 -0.627 0.000 1.250 74 I HN 0.727 nan 8.210 nan 0.000 0.446 75 K N 2.724 123.056 120.400 -0.113 0.000 2.444 75 K HA 0.983 5.301 4.320 -0.004 0.000 0.252 75 K C -1.446 175.193 176.600 0.066 0.000 0.993 75 K CA -0.909 55.379 56.287 0.002 0.000 0.847 75 K CB 2.523 35.043 32.500 0.032 0.000 1.340 75 K HN 1.005 nan 8.250 nan 0.000 0.446 76 A N 0.971 123.886 122.820 0.157 0.000 2.606 76 A HA 0.618 4.935 4.320 -0.004 0.000 0.293 76 A C -1.868 175.885 177.584 0.281 0.000 1.082 76 A CA -0.898 51.276 52.037 0.230 0.000 0.685 76 A CB 1.503 20.670 19.000 0.279 0.000 1.284 76 A HN 1.020 nan 8.150 nan 0.000 0.408 77 N N -1.031 117.863 118.700 0.323 0.000 2.331 77 N HA 0.864 5.601 4.740 -0.004 0.000 0.280 77 N C -0.858 174.877 175.510 0.374 0.000 1.155 77 N CA -0.674 52.487 53.050 0.185 0.000 0.822 77 N CB 1.891 40.433 38.487 0.092 0.000 1.619 77 N HN 1.267 nan 8.380 nan 0.000 0.476 78 F N -2.543 117.406 119.950 -0.002 0.000 2.842 78 F HA 0.598 5.122 4.527 -0.005 0.000 0.319 78 F C -1.881 173.850 175.800 -0.114 0.000 1.159 78 F CA -1.262 56.718 58.000 -0.033 0.000 0.902 78 F CB 1.041 39.943 39.000 -0.163 0.000 1.311 78 F HN 0.706 nan 8.300 nan 0.000 0.453 79 K N 1.775 122.170 120.400 -0.008 0.000 2.375 79 K HA 0.822 5.139 4.320 -0.004 0.000 0.249 79 K C -1.858 174.628 176.600 -0.189 0.000 0.942 79 K CA -0.817 55.308 56.287 -0.270 0.000 0.806 79 K CB 2.598 34.778 32.500 -0.534 0.000 1.227 79 K HN 0.636 nan 8.250 nan 0.000 0.430 80 I N 2.447 122.859 120.570 -0.265 0.000 2.441 80 I HA 0.350 4.518 4.170 -0.004 0.000 0.295 80 I C -0.301 175.599 176.117 -0.361 0.000 0.994 80 I CA -0.887 60.244 61.300 -0.282 0.000 1.144 80 I CB 1.688 39.519 38.000 -0.281 0.000 1.314 80 I HN 0.696 nan 8.210 nan 0.000 0.445 81 R N 5.087 125.398 120.500 -0.316 0.000 2.229 81 R HA 0.390 4.727 4.340 -0.004 0.000 0.332 81 R C -0.740 175.417 176.300 -0.238 0.000 0.989 81 R CA -0.626 55.341 56.100 -0.222 0.000 0.842 81 R CB 0.991 31.218 30.300 -0.121 0.000 1.119 81 R HN 0.456 nan 8.270 nan 0.000 0.456 82 H N 2.352 121.447 119.070 0.042 0.000 2.556 82 H HA 0.175 4.729 4.556 -0.004 0.000 0.310 82 H C -0.179 175.178 175.328 0.049 0.000 1.057 82 H CA -0.811 55.273 56.048 0.060 0.000 1.264 82 H CB 0.943 30.771 29.762 0.109 0.000 1.404 82 H HN 0.358 nan 8.280 nan 0.000 0.462 83 N N 3.216 122.002 118.700 0.143 0.000 2.412 83 N HA 0.012 4.749 4.740 -0.004 0.000 0.258 83 N C 0.356 175.926 175.510 0.101 0.000 1.236 83 N CA 0.235 53.343 53.050 0.096 0.000 0.882 83 N CB 0.851 39.379 38.487 0.068 0.000 1.066 83 N HN 0.485 nan 8.380 nan 0.000 0.465 84 I N 1.583 122.203 120.570 0.082 0.000 2.428 84 I HA 0.045 4.212 4.170 -0.004 0.000 0.289 84 I C 1.016 177.166 176.117 0.055 0.000 1.019 84 I CA -0.609 60.732 61.300 0.069 0.000 1.351 84 I CB 0.718 38.755 38.000 0.062 0.000 1.412 84 I HN 0.173 nan 8.210 nan 0.000 0.513 85 E N 5.591 125.822 120.200 0.052 0.000 2.465 85 E HA -0.071 4.276 4.350 -0.004 0.000 0.260 85 E C -0.039 176.582 176.600 0.035 0.000 0.980 85 E CA 0.681 57.108 56.400 0.045 0.000 0.927 85 E CB 0.357 30.084 29.700 0.045 0.000 0.934 85 E HN 0.567 nan 8.360 nan 0.000 0.459 86 D N 1.270 121.687 120.400 0.030 0.000 3.077 86 D HA -0.170 4.468 4.640 -0.004 0.000 0.212 86 D C 0.422 176.735 176.300 0.021 0.000 1.125 86 D CA 1.490 55.503 54.000 0.022 0.000 0.970 86 D CB -1.362 39.449 40.800 0.019 0.000 1.110 86 D HN 0.775 nan 8.370 nan 0.000 0.419 87 G N -1.140 107.677 108.800 0.028 0.000 2.627 87 G HA2 0.537 4.494 3.960 -0.004 0.000 0.680 87 G HA3 0.537 4.494 3.960 -0.004 0.000 0.680 87 G C 0.106 175.028 174.900 0.037 0.000 1.341 87 G CA 0.400 45.516 45.100 0.027 0.000 0.835 87 G HN 1.291 nan 8.290 nan 0.000 0.643 88 G N -1.587 107.237 108.800 0.040 0.000 2.592 88 G HA2 0.467 4.425 3.960 -0.004 0.000 0.684 88 G HA3 0.467 4.425 3.960 -0.004 0.000 0.684 88 G C -0.540 174.395 174.900 0.059 0.000 1.291 88 G CA 0.361 45.491 45.100 0.050 0.000 0.891 88 G HN 2.233 nan 8.290 nan 0.000 0.544 89 V N -0.066 119.887 119.914 0.066 0.000 2.656 89 V HA 0.798 4.916 4.120 -0.004 0.000 0.307 89 V C -0.318 175.833 176.094 0.095 0.000 1.051 89 V CA -0.295 62.049 62.300 0.073 0.000 0.893 89 V CB 1.823 33.676 31.823 0.050 0.000 0.999 89 V HN 1.353 nan 8.190 nan 0.000 0.426 90 Q N 5.352 125.233 119.800 0.135 0.000 2.372 90 Q HA 0.561 4.898 4.340 -0.004 0.000 0.259 90 Q C -1.379 174.732 176.000 0.184 0.000 0.993 90 Q CA -0.096 55.819 55.803 0.185 0.000 0.854 90 Q CB 1.239 30.120 28.738 0.239 0.000 1.231 90 Q HN 0.786 nan 8.270 nan 0.000 0.462 91 L N 2.553 123.846 121.223 0.117 0.000 2.371 91 L HA 0.742 5.080 4.340 -0.004 0.000 0.272 91 L C -0.175 176.676 176.870 -0.032 0.000 1.124 91 L CA -0.815 54.003 54.840 -0.038 0.000 0.816 91 L CB 1.269 43.280 42.059 -0.080 0.000 1.129 91 L HN 0.764 nan 8.230 nan 0.000 0.448 92 A N 3.433 126.106 122.820 -0.245 0.000 2.410 92 A HA 0.562 4.880 4.320 -0.004 0.000 0.289 92 A C -1.369 176.016 177.584 -0.331 0.000 1.200 92 A CA -0.374 51.431 52.037 -0.386 0.000 0.751 92 A CB 0.282 19.027 19.000 -0.424 0.000 1.161 92 A HN 0.549 nan 8.150 nan 0.000 0.459 93 Y N 1.818 121.994 120.300 -0.206 0.000 2.350 93 Y HA 0.426 4.974 4.550 -0.004 0.000 0.340 93 Y C 0.429 176.139 175.900 -0.316 0.000 1.006 93 Y CA 0.355 58.342 58.100 -0.188 0.000 1.166 93 Y CB 0.869 39.249 38.460 -0.134 0.000 1.168 93 Y HN 0.714 nan 8.280 nan 0.000 0.502 94 H N 2.324 121.048 119.070 -0.576 0.000 2.457 94 H HA 0.398 4.951 4.556 -0.005 0.000 0.335 94 H C -1.366 173.540 175.328 -0.704 0.000 1.115 94 H CA -0.940 54.686 56.048 -0.703 0.000 1.219 94 H CB 0.722 29.613 29.762 -1.451 0.000 1.471 94 H HN 0.544 nan 8.280 nan 0.000 0.491 95 Y N 1.070 121.356 120.300 -0.023 0.000 2.376 95 Y HA 0.341 4.888 4.550 -0.004 0.000 0.340 95 Y C -0.045 175.895 175.900 0.066 0.000 0.965 95 Y CA -0.703 57.428 58.100 0.050 0.000 1.078 95 Y CB 1.940 40.461 38.460 0.101 0.000 1.193 95 Y HN 0.529 nan 8.280 nan 0.000 0.452 96 Q N 3.498 123.452 119.800 0.257 0.000 2.389 96 Q HA 0.554 4.892 4.340 -0.004 0.000 0.277 96 Q C -1.842 174.261 176.000 0.171 0.000 1.082 96 Q CA -0.940 54.998 55.803 0.224 0.000 0.810 96 Q CB 2.595 31.510 28.738 0.295 0.000 1.374 96 Q HN 0.796 nan 8.270 nan 0.000 0.422 97 Q N 1.739 121.621 119.800 0.137 0.000 2.345 97 Q HA 0.610 4.947 4.340 -0.004 0.000 0.275 97 Q C -1.610 174.430 176.000 0.067 0.000 1.063 97 Q CA -1.006 54.839 55.803 0.070 0.000 0.819 97 Q CB 1.848 30.618 28.738 0.053 0.000 1.356 97 Q HN 0.509 nan 8.270 nan 0.000 0.418 98 N N 0.921 119.601 118.700 -0.035 0.000 2.258 98 N HA 0.633 5.370 4.740 -0.004 0.000 0.299 98 N C -1.613 173.865 175.510 -0.052 0.000 1.047 98 N CA -0.432 52.615 53.050 -0.006 0.000 0.814 98 N CB 2.419 40.832 38.487 -0.125 0.000 1.413 98 N HN 0.751 nan 8.380 nan 0.000 0.478 99 T N -1.655 112.998 114.554 0.166 0.000 2.916 99 T HA 0.622 4.970 4.350 -0.004 0.000 0.298 99 T C -3.066 171.846 174.700 0.353 0.000 1.031 99 T CA -2.222 59.994 62.100 0.193 0.000 0.993 99 T CB 2.044 70.981 68.868 0.116 0.000 1.045 99 T HN 0.074 nan 8.240 nan 0.000 0.454 100 P HA 0.331 nan 4.420 nan 0.000 0.269 100 P C 0.619 178.040 177.300 0.200 0.000 1.209 100 P CA -0.489 62.795 63.100 0.306 0.000 0.776 100 P CB 0.683 32.517 31.700 0.224 0.000 0.876 101 I N 0.386 121.054 120.570 0.163 0.000 2.480 101 I HA 0.024 4.191 4.170 -0.004 0.000 0.251 101 I C 1.563 177.729 176.117 0.081 0.000 1.124 101 I CA 0.976 62.342 61.300 0.109 0.000 1.444 101 I CB -0.465 37.585 38.000 0.083 0.000 1.098 101 I HN 0.432 nan 8.210 nan 0.000 0.428 102 G N -0.270 108.574 108.800 0.074 0.000 2.537 102 G HA2 0.116 4.073 3.960 -0.004 0.000 0.297 102 G HA3 0.116 4.073 3.960 -0.004 0.000 0.297 102 G C -0.084 174.848 174.900 0.053 0.000 1.310 102 G CA -0.243 44.889 45.100 0.053 0.000 1.027 102 G HN 0.079 nan 8.290 nan 0.000 0.505 103 D N -0.534 119.889 120.400 0.039 0.000 2.369 103 D HA 0.117 4.755 4.640 -0.004 0.000 0.211 103 D C 1.571 177.888 176.300 0.029 0.000 1.077 103 D CA 0.122 54.144 54.000 0.036 0.000 0.842 103 D CB 0.483 41.300 40.800 0.028 0.000 0.947 103 D HN 0.410 nan 8.370 nan 0.000 0.509 104 G N 2.538 111.352 108.800 0.023 0.000 2.664 104 G HA2 0.218 4.176 3.960 -0.004 0.000 0.242 104 G HA3 0.218 4.176 3.960 -0.004 0.000 0.242 104 G C -2.063 172.846 174.900 0.015 0.000 1.225 104 G CA -0.619 44.489 45.100 0.013 0.000 0.849 104 G HN -0.035 nan 8.290 nan 0.000 0.581 105 P HA 0.301 nan 4.420 nan 0.000 0.275 105 P C -0.166 177.133 177.300 -0.002 0.000 1.227 105 P CA -0.124 62.981 63.100 0.007 0.000 0.781 105 P CB 1.362 33.060 31.700 -0.002 0.000 0.906 106 V N 0.435 120.359 119.914 0.017 0.000 3.126 106 V HA 0.539 4.657 4.120 -0.004 0.000 0.314 106 V C -0.351 175.759 176.094 0.026 0.000 1.138 106 V CA -1.348 60.953 62.300 0.001 0.000 1.034 106 V CB 1.710 33.560 31.823 0.044 0.000 1.075 106 V HN 0.273 nan 8.190 nan 0.000 0.442 107 L N 2.421 123.647 121.223 0.005 0.000 2.290 107 L HA 0.491 4.829 4.340 -0.004 0.000 0.284 107 L C -0.560 176.370 176.870 0.101 0.000 1.078 107 L CA -0.277 54.568 54.840 0.007 0.000 0.815 107 L CB 1.037 43.049 42.059 -0.079 0.000 1.162 107 L HN 0.495 nan 8.230 nan 0.000 0.435 108 L N 6.133 127.396 121.223 0.067 0.000 2.265 108 L HA 0.472 4.809 4.340 -0.004 0.000 0.289 108 L C -1.961 174.964 176.870 0.092 0.000 1.033 108 L CA -1.794 53.083 54.840 0.061 0.000 0.814 108 L CB 1.307 43.386 42.059 0.033 0.000 1.203 108 L HN 0.408 nan 8.230 nan 0.000 0.423 109 P HA 0.206 nan 4.420 nan 0.000 0.279 109 P C -0.971 176.462 177.300 0.221 0.000 1.252 109 P CA -0.587 62.682 63.100 0.282 0.000 0.811 109 P CB 1.242 33.144 31.700 0.337 0.000 1.035 110 D N 0.788 121.296 120.400 0.180 0.000 2.361 110 D HA 0.083 4.721 4.640 -0.004 0.000 0.239 110 D C 0.332 176.662 176.300 0.050 0.000 1.200 110 D CA 0.262 54.261 54.000 -0.002 0.000 0.915 110 D CB 0.027 40.730 40.800 -0.161 0.000 1.170 110 D HN 0.260 nan 8.370 nan 0.000 0.444 111 N N 1.620 120.351 118.700 0.052 0.000 2.412 111 N HA 0.058 4.795 4.740 -0.004 0.000 0.254 111 N C 0.128 175.714 175.510 0.127 0.000 1.232 111 N CA 0.552 53.653 53.050 0.085 0.000 0.880 111 N CB 0.182 38.707 38.487 0.063 0.000 1.076 111 N HN 0.470 nan 8.380 nan 0.000 0.458 112 H N -0.915 118.160 119.070 0.010 0.000 2.883 112 H HA 0.383 4.937 4.556 -0.004 0.000 0.277 112 H C -1.371 173.985 175.328 0.047 0.000 1.451 112 H CA -0.833 55.175 56.048 -0.068 0.000 1.157 112 H CB 0.575 30.233 29.762 -0.174 0.000 1.851 112 H HN 0.491 nan 8.280 nan 0.000 0.566 113 Y N -0.305 119.972 120.300 -0.039 0.000 2.609 113 Y HA 0.720 5.268 4.550 -0.004 0.000 0.342 113 Y C -1.568 174.220 175.900 -0.186 0.000 1.058 113 Y CA -1.558 56.404 58.100 -0.230 0.000 1.055 113 Y CB 1.194 39.455 38.460 -0.332 0.000 1.292 113 Y HN 0.558 nan 8.280 nan 0.000 0.476 114 L N 2.132 123.357 121.223 0.003 0.000 2.331 114 L HA 0.720 5.057 4.340 -0.004 0.000 0.275 114 L C -0.177 176.667 176.870 -0.044 0.000 1.022 114 L CA -1.008 53.799 54.840 -0.056 0.000 0.812 114 L CB 2.029 43.994 42.059 -0.156 0.000 1.257 114 L HN 0.799 nan 8.230 nan 0.000 0.435 115 S N 0.799 116.482 115.700 -0.027 0.000 2.561 115 S HA 0.693 5.161 4.470 -0.004 0.000 0.303 115 S C -0.501 174.052 174.600 -0.079 0.000 1.110 115 S CA -0.481 57.677 58.200 -0.070 0.000 1.034 115 S CB 1.354 64.570 63.200 0.025 0.000 1.010 115 S HN 0.724 nan 8.310 nan 0.000 0.482 116 T N 1.833 116.320 114.554 -0.112 0.000 2.932 116 T HA 0.660 5.007 4.350 -0.004 0.000 0.289 116 T C -0.852 173.826 174.700 -0.036 0.000 1.039 116 T CA -0.724 61.334 62.100 -0.070 0.000 1.024 116 T CB 1.717 70.517 68.868 -0.113 0.000 1.090 116 T HN 0.631 nan 8.240 nan 0.000 0.496 117 Q N 0.997 120.812 119.800 0.025 0.000 2.275 117 Q HA 0.545 4.882 4.340 -0.004 0.000 0.266 117 Q C -1.532 174.514 176.000 0.076 0.000 1.002 117 Q CA -0.485 55.344 55.803 0.044 0.000 0.761 117 Q CB 1.816 30.597 28.738 0.071 0.000 1.255 117 Q HN 0.835 nan 8.270 nan 0.000 0.446 118 S N 2.358 118.076 115.700 0.031 0.000 2.532 118 S HA 0.655 5.122 4.470 -0.004 0.000 0.301 118 S C -1.256 173.355 174.600 0.018 0.000 1.083 118 S CA -0.700 57.514 58.200 0.023 0.000 1.025 118 S CB 1.542 64.740 63.200 -0.003 0.000 1.056 118 S HN 0.444 nan 8.310 nan 0.000 0.494 119 K N 2.796 123.207 120.400 0.018 0.000 2.545 119 K HA 0.494 4.811 4.320 -0.004 0.000 0.252 119 K C -1.580 175.005 176.600 -0.025 0.000 0.948 119 K CA -0.359 55.930 56.287 0.002 0.000 0.827 119 K CB 0.367 32.889 32.500 0.036 0.000 1.128 119 K HN 0.565 nan 8.250 nan 0.000 0.429 120 L N 3.516 124.685 121.223 -0.089 0.000 2.307 120 L HA 0.614 4.951 4.340 -0.004 0.000 0.282 120 L C 0.048 176.910 176.870 -0.014 0.000 1.051 120 L CA -0.644 54.106 54.840 -0.150 0.000 0.804 120 L CB 1.536 43.279 42.059 -0.527 0.000 1.197 120 L HN 0.959 nan 8.230 nan 0.000 0.431 121 S N 1.920 117.691 115.700 0.119 0.000 2.705 121 S HA 0.687 5.154 4.470 -0.004 0.000 0.280 121 S C -1.207 173.488 174.600 0.159 0.000 1.174 121 S CA -1.144 57.166 58.200 0.182 0.000 0.823 121 S CB 2.661 65.914 63.200 0.088 0.000 1.162 121 S HN 0.353 nan 8.310 nan 0.000 0.487 122 K N 1.014 121.464 120.400 0.084 0.000 2.259 122 K HA 0.498 4.815 4.320 -0.004 0.000 0.249 122 K C -1.583 175.134 176.600 0.196 0.000 0.942 122 K CA -0.527 55.798 56.287 0.063 0.000 0.816 122 K CB 1.727 34.190 32.500 -0.062 0.000 1.155 122 K HN 0.799 nan 8.250 nan 0.000 0.428 123 D N 3.463 124.106 120.400 0.406 0.000 2.313 123 D HA 0.141 4.778 4.640 -0.004 0.000 0.239 123 D C -1.431 174.883 176.300 0.023 0.000 1.142 123 D CA -2.110 51.941 54.000 0.085 0.000 0.847 123 D CB 1.243 41.986 40.800 -0.095 0.000 1.082 123 D HN 0.095 nan 8.370 nan 0.000 0.480 124 P HA -0.099 nan 4.420 nan 0.000 0.220 124 P C 0.401 177.683 177.300 -0.030 0.000 1.148 124 P CA 0.634 63.735 63.100 0.001 0.000 0.803 124 P CB 0.476 32.175 31.700 -0.001 0.000 0.782 125 N N -0.201 118.464 118.700 -0.059 0.000 2.336 125 N HA -0.002 4.735 4.740 -0.004 0.000 0.189 125 N C 0.383 175.826 175.510 -0.113 0.000 1.113 125 N CA 0.402 53.409 53.050 -0.071 0.000 0.858 125 N CB -0.092 38.358 38.487 -0.062 0.000 0.970 125 N HN 0.254 nan 8.380 nan 0.000 0.471 126 E N 0.855 120.940 120.200 -0.191 0.000 2.146 126 E HA 0.200 4.548 4.350 -0.004 0.000 0.282 126 E C 0.297 176.782 176.600 -0.191 0.000 0.989 126 E CA -0.105 56.111 56.400 -0.308 0.000 0.799 126 E CB 0.911 30.151 29.700 -0.768 0.000 1.088 126 E HN -0.080 nan 8.360 nan 0.000 0.397 127 K N 2.984 123.320 120.400 -0.106 0.000 2.352 127 K HA 0.200 4.518 4.320 -0.004 0.000 0.194 127 K C 0.286 176.894 176.600 0.014 0.000 1.038 127 K CA 0.062 56.331 56.287 -0.030 0.000 1.023 127 K CB 0.401 32.887 32.500 -0.023 0.000 0.840 127 K HN 0.328 nan 8.250 nan 0.000 0.519 128 R N 1.501 122.005 120.500 0.006 0.000 2.615 128 R HA 0.045 4.382 4.340 -0.004 0.000 0.270 128 R C -0.182 176.243 176.300 0.208 0.000 1.081 128 R CA -0.506 55.643 56.100 0.081 0.000 1.154 128 R CB 0.327 30.669 30.300 0.070 0.000 1.063 128 R HN -0.050 nan 8.270 nan 0.000 0.519 129 D N 1.980 122.520 120.400 0.233 0.000 2.401 129 D HA 0.003 4.640 4.640 -0.004 0.000 0.254 129 D C -0.534 176.063 176.300 0.495 0.000 1.192 129 D CA 0.626 54.826 54.000 0.333 0.000 0.885 129 D CB 0.321 41.285 40.800 0.274 0.000 1.147 129 D HN 0.534 nan 8.370 nan 0.000 0.478 130 H N 1.581 120.722 119.070 0.117 0.000 2.990 130 H HA 0.512 5.065 4.556 -0.005 0.000 0.336 130 H C -1.645 173.138 175.328 -0.909 0.000 1.306 130 H CA -1.134 54.741 56.048 -0.288 0.000 1.118 130 H CB 0.990 30.664 29.762 -0.148 0.000 1.856 130 H HN 0.405 nan 8.280 nan 0.000 0.538 131 M N 2.403 121.417 119.600 -0.976 0.000 2.271 131 M HA 0.432 4.910 4.480 -0.004 0.000 0.285 131 M C -2.039 174.182 176.300 -0.132 0.000 1.059 131 M CA -0.771 54.118 55.300 -0.685 0.000 0.940 131 M CB 1.935 34.014 32.600 -0.870 0.000 1.636 131 M HN 0.387 nan 8.290 nan 0.000 0.460 132 V N 5.260 125.167 119.914 -0.011 0.000 2.427 132 V HA 0.577 4.695 4.120 -0.004 0.000 0.286 132 V C -0.902 175.221 176.094 0.048 0.000 1.034 132 V CA -0.708 61.614 62.300 0.037 0.000 0.893 132 V CB 1.563 33.416 31.823 0.049 0.000 0.982 132 V HN 0.760 nan 8.190 nan 0.000 0.452 133 L N 6.245 127.501 121.223 0.054 0.000 2.381 133 L HA 0.743 5.080 4.340 -0.004 0.000 0.274 133 L C -1.163 175.706 176.870 -0.000 0.000 0.988 133 L CA -0.429 54.449 54.840 0.063 0.000 0.824 133 L CB 1.677 43.855 42.059 0.198 0.000 1.263 133 L HN 0.612 nan 8.230 nan 0.000 0.410 134 L N 4.349 125.564 121.223 -0.015 0.000 2.356 134 L HA 0.692 5.030 4.340 -0.004 0.000 0.277 134 L C -1.008 175.818 176.870 -0.073 0.000 0.996 134 L CA 0.120 54.921 54.840 -0.065 0.000 0.822 134 L CB 1.665 43.719 42.059 -0.009 0.000 1.256 134 L HN 0.805 nan 8.230 nan 0.000 0.413 135 E N 3.565 123.638 120.200 -0.213 0.000 2.292 135 E HA 0.540 4.887 4.350 -0.004 0.000 0.272 135 E C -1.906 174.478 176.600 -0.360 0.000 0.881 135 E CA -0.524 55.786 56.400 -0.151 0.000 0.754 135 E CB 1.487 31.135 29.700 -0.087 0.000 1.201 135 E HN 0.511 nan 8.360 nan 0.000 0.425 136 F N 2.504 122.450 119.950 -0.006 0.000 2.507 136 F HA 0.521 5.045 4.527 -0.005 0.000 0.325 136 F C -0.644 175.148 175.800 -0.012 0.000 1.116 136 F CA -0.756 57.248 58.000 0.006 0.000 0.930 136 F CB 1.867 40.870 39.000 0.006 0.000 1.146 136 F HN 0.116 nan 8.300 nan 0.000 0.447 137 V N 2.212 122.211 119.914 0.143 0.000 2.577 137 V HA 0.651 4.769 4.120 -0.004 0.000 0.303 137 V C -0.597 175.519 176.094 0.036 0.000 1.042 137 V CA -0.607 61.720 62.300 0.046 0.000 0.872 137 V CB 2.128 33.941 31.823 -0.017 0.000 0.998 137 V HN 0.809 nan 8.190 nan 0.000 0.423 138 T N 3.124 117.671 114.554 -0.011 0.000 2.893 138 T HA 0.753 5.100 4.350 -0.004 0.000 0.293 138 T C -0.091 174.517 174.700 -0.154 0.000 1.027 138 T CA -0.363 61.705 62.100 -0.053 0.000 0.988 138 T CB 1.947 70.814 68.868 -0.001 0.000 1.043 138 T HN 0.970 nan 8.240 nan 0.000 0.461 139 A N 1.691 124.309 122.820 -0.337 0.000 2.316 139 A HA 0.949 5.266 4.320 -0.004 0.000 0.284 139 A C 0.230 177.603 177.584 -0.351 0.000 1.115 139 A CA -0.180 51.569 52.037 -0.481 0.000 0.812 139 A CB 0.320 18.609 19.000 -1.184 0.000 1.064 139 A HN 1.273 nan 8.150 nan 0.000 0.489 140 A N -0.143 122.393 122.820 -0.474 0.000 2.791 140 A HA 0.799 5.117 4.320 -0.004 0.000 0.309 140 A C 0.702 177.741 177.584 -0.908 0.000 1.200 140 A CA 0.012 51.735 52.037 -0.523 0.000 0.635 140 A CB -0.280 18.544 19.000 -0.293 0.000 1.393 140 A HN 2.614 nan 8.150 nan 0.000 0.557 141 G N -1.440 106.947 108.800 -0.688 0.000 2.175 141 G HA2 -0.112 3.845 3.960 -0.004 0.000 0.244 141 G HA3 -0.112 3.845 3.960 -0.004 0.000 0.244 141 G C -0.079 174.754 174.900 -0.112 0.000 0.982 141 G CA 0.319 45.152 45.100 -0.444 0.000 0.641 141 G HN 1.051 nan 8.290 nan 0.000 0.527 142 I N 2.539 123.066 120.570 -0.070 0.000 2.389 142 I HA 0.355 4.522 4.170 -0.004 0.000 0.288 142 I C 0.990 177.203 176.117 0.159 0.000 0.999 142 I CA -0.464 60.852 61.300 0.028 0.000 1.129 142 I CB 1.777 39.756 38.000 -0.035 0.000 1.288 142 I HN 0.239 nan 8.210 nan 0.000 0.444 143 T N 4.362 118.973 114.554 0.096 0.000 2.898 143 T HA 0.425 4.773 4.350 -0.004 0.000 0.301 143 T C 0.241 174.950 174.700 0.016 0.000 1.049 143 T CA -0.680 61.454 62.100 0.057 0.000 1.095 143 T CB 0.840 69.728 68.868 0.035 0.000 0.976 143 T HN 0.292 nan 8.240 nan 0.000 0.539 144 L N 2.155 123.308 121.223 -0.118 0.000 2.482 144 L HA 0.463 4.801 4.340 -0.004 0.000 0.273 144 L C 1.562 178.394 176.870 -0.065 0.000 1.228 144 L CA 0.754 55.468 54.840 -0.209 0.000 0.827 144 L CB -0.707 41.217 42.059 -0.226 0.000 1.099 144 L HN 1.314 nan 8.230 nan 0.000 0.494 160 S N 5.192 120.846 115.700 -0.077 0.000 2.584 160 S HA 0.235 4.703 4.470 -0.004 0.000 0.270 160 S C 1.152 175.729 174.600 -0.038 0.000 1.346 160 S CA 0.562 58.723 58.200 -0.064 0.000 1.018 160 S CB 1.216 64.365 63.200 -0.085 0.000 0.899 160 S HN 1.171 nan 8.310 nan 0.000 0.542 161 K N 1.544 121.924 120.400 -0.033 0.000 2.097 161 K HA -0.088 4.229 4.320 -0.004 0.000 0.206 161 K C 2.088 178.681 176.600 -0.012 0.000 1.049 161 K CA 1.456 57.728 56.287 -0.026 0.000 0.933 161 K CB -1.224 31.257 32.500 -0.031 0.000 0.717 161 K HN 0.851 nan 8.250 nan 0.000 0.442 162 G N 1.085 109.886 108.800 0.001 0.000 2.450 162 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.220 162 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.220 162 G C 1.278 176.277 174.900 0.164 0.000 1.130 162 G CA 1.033 46.171 45.100 0.063 0.000 0.760 162 G HN 0.580 nan 8.290 nan 0.000 0.557 163 E N 0.526 120.784 120.200 0.096 0.000 2.204 163 E HA -0.120 4.228 4.350 -0.004 0.000 0.195 163 E C 2.167 178.871 176.600 0.173 0.000 0.990 163 E CA 0.955 57.441 56.400 0.143 0.000 0.821 163 E CB -0.143 29.570 29.700 0.020 0.000 0.750 163 E HN 0.623 nan 8.360 nan 0.000 0.477 164 E N 0.232 120.476 120.200 0.073 0.000 2.209 164 E HA -0.182 4.165 4.350 -0.004 0.000 0.196 164 E C 1.897 178.488 176.600 -0.015 0.000 0.993 164 E CA 0.878 57.290 56.400 0.020 0.000 0.819 164 E CB -0.072 29.614 29.700 -0.024 0.000 0.745 164 E HN 0.413 nan 8.360 nan 0.000 0.477 165 L N -0.404 120.789 121.223 -0.051 0.000 2.551 165 L HA -0.050 4.288 4.340 -0.004 0.000 0.228 165 L C 1.040 177.690 176.870 -0.367 0.000 1.153 165 L CA 0.521 55.173 54.840 -0.312 0.000 0.851 165 L CB 0.008 41.703 42.059 -0.605 0.000 0.959 165 L HN 0.097 nan 8.230 nan 0.000 0.451 166 F N -1.514 118.456 119.950 0.033 0.000 2.683 166 F HA 0.053 4.578 4.527 -0.005 0.000 0.306 166 F C 2.235 178.074 175.800 0.065 0.000 1.102 166 F CA 0.147 58.193 58.000 0.076 0.000 1.244 166 F CB -0.159 38.853 39.000 0.019 0.000 1.029 166 F HN -0.009 nan 8.300 nan 0.000 0.545 167 T N -2.590 112.048 114.554 0.140 0.000 2.962 167 T HA 0.167 4.515 4.350 -0.004 0.000 0.270 167 T C 1.293 176.034 174.700 0.069 0.000 1.088 167 T CA 0.936 63.086 62.100 0.083 0.000 1.127 167 T CB -0.280 68.611 68.868 0.039 0.000 0.883 167 T HN 0.207 nan 8.240 nan 0.000 0.493 168 G N 0.429 109.277 108.800 0.081 0.000 3.119 168 G HA2 0.566 4.524 3.960 -0.004 0.000 0.206 168 G HA3 0.566 4.524 3.960 -0.004 0.000 0.206 168 G C -1.089 173.885 174.900 0.124 0.000 1.313 168 G CA -0.730 44.418 45.100 0.080 0.000 1.010 168 G HN 0.224 nan 8.290 nan 0.000 0.578 169 V N 0.286 120.261 119.914 0.102 0.000 2.488 169 V HA 0.412 4.530 4.120 -0.004 0.000 0.277 169 V C -0.164 175.992 176.094 0.104 0.000 1.046 169 V CA -0.295 62.066 62.300 0.102 0.000 0.986 169 V CB 1.038 32.898 31.823 0.062 0.000 0.989 169 V HN 0.360 nan 8.190 nan 0.000 0.475 170 V N 7.529 127.531 119.914 0.147 0.000 2.487 170 V HA 0.400 4.517 4.120 -0.004 0.000 0.298 170 V C -2.385 173.758 176.094 0.083 0.000 1.028 170 V CA -2.092 60.314 62.300 0.176 0.000 0.860 170 V CB 2.048 34.096 31.823 0.374 0.000 0.991 170 V HN 0.728 nan 8.190 nan 0.000 0.427 171 P HA 0.362 nan 4.420 nan 0.000 0.271 171 P C -0.780 176.517 177.300 -0.005 0.000 1.218 171 P CA 0.106 63.206 63.100 -0.000 0.000 0.780 171 P CB 0.632 32.340 31.700 0.013 0.000 0.901 172 I N 2.358 122.891 120.570 -0.062 0.000 2.608 172 I HA 0.451 4.619 4.170 -0.004 0.000 0.295 172 I C -0.575 175.510 176.117 -0.053 0.000 1.049 172 I CA -1.012 60.257 61.300 -0.052 0.000 1.063 172 I CB 1.977 39.910 38.000 -0.112 0.000 1.248 172 I HN 0.152 nan 8.210 nan 0.000 0.424 173 L N 6.956 128.166 121.223 -0.021 0.000 2.381 173 L HA 0.737 5.075 4.340 -0.004 0.000 0.268 173 L C -1.222 175.671 176.870 0.038 0.000 0.997 173 L CA -0.499 54.335 54.840 -0.009 0.000 0.818 173 L CB 2.073 44.132 42.059 -0.000 0.000 1.310 173 L HN 0.315 nan 8.230 nan 0.000 0.416 174 V N 3.676 123.635 119.914 0.076 0.000 2.588 174 V HA 0.693 4.811 4.120 -0.004 0.000 0.304 174 V C -0.890 175.304 176.094 0.168 0.000 1.042 174 V CA -0.624 61.776 62.300 0.167 0.000 0.877 174 V CB 1.844 33.880 31.823 0.356 0.000 0.996 174 V HN 0.711 nan 8.190 nan 0.000 0.425 175 E N 3.892 124.173 120.200 0.135 0.000 2.275 175 E HA 0.560 4.908 4.350 -0.004 0.000 0.270 175 E C -1.416 175.240 176.600 0.093 0.000 0.882 175 E CA -0.470 55.998 56.400 0.113 0.000 0.758 175 E CB 3.171 32.912 29.700 0.069 0.000 1.195 175 E HN 0.602 nan 8.360 nan 0.000 0.419 176 L N 2.657 123.934 121.223 0.090 0.000 2.381 176 L HA 0.445 4.783 4.340 -0.004 0.000 0.274 176 L C -1.246 175.585 176.870 -0.064 0.000 0.988 176 L CA -0.617 54.239 54.840 0.027 0.000 0.824 176 L CB 1.353 43.455 42.059 0.072 0.000 1.263 176 L HN 0.287 nan 8.230 nan 0.000 0.410 177 D N 3.878 124.191 120.400 -0.145 0.000 2.308 177 D HA 0.617 5.254 4.640 -0.004 0.000 0.242 177 D C -0.211 175.810 176.300 -0.465 0.000 1.059 177 D CA -0.007 53.831 54.000 -0.270 0.000 0.830 177 D CB 2.316 43.014 40.800 -0.169 0.000 1.161 177 D HN 0.691 nan 8.370 nan 0.000 0.494 178 G N 0.484 108.726 108.800 -0.930 0.000 2.533 178 G HA2 0.497 4.454 3.960 -0.004 0.000 0.304 178 G HA3 0.497 4.454 3.960 -0.004 0.000 0.304 178 G C -1.422 172.981 174.900 -0.828 0.000 1.263 178 G CA -0.480 43.926 45.100 -1.156 0.000 0.964 178 G HN 0.296 nan 8.290 nan 0.000 0.479 179 D N 0.330 120.498 120.400 -0.388 0.000 2.470 179 D HA 0.341 4.979 4.640 -0.004 0.000 0.233 179 D C -1.275 175.028 176.300 0.005 0.000 1.372 179 D CA -0.219 53.703 54.000 -0.130 0.000 0.994 179 D CB 1.791 42.527 40.800 -0.108 0.000 1.377 179 D HN 0.178 nan 8.370 nan 0.000 0.586 180 V N 5.159 125.143 119.914 0.116 0.000 2.350 180 V HA 0.398 4.516 4.120 -0.004 0.000 0.285 180 V C 0.990 177.180 176.094 0.161 0.000 1.014 180 V CA -0.747 61.625 62.300 0.120 0.000 0.831 180 V CB 1.098 32.918 31.823 -0.005 0.000 1.000 180 V HN 0.767 nan 8.190 nan 0.000 0.433 181 N N 4.027 122.827 118.700 0.167 0.000 2.708 181 N HA -0.265 4.472 4.740 -0.004 0.000 0.249 181 N C 1.195 176.646 175.510 -0.099 0.000 1.097 181 N CA 0.682 53.795 53.050 0.105 0.000 0.710 181 N CB -0.572 38.034 38.487 0.199 0.000 1.032 181 N HN 1.348 nan 8.380 nan 0.000 0.551 182 G N -0.796 107.955 108.800 -0.082 0.000 2.199 182 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.254 182 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.254 182 G C -0.153 174.628 174.900 -0.198 0.000 0.982 182 G CA 0.571 45.575 45.100 -0.160 0.000 0.632 182 G HN 0.717 nan 8.290 nan 0.000 0.529 183 H N 1.636 120.725 119.070 0.032 0.000 2.934 183 H HA 0.516 5.070 4.556 -0.003 0.000 0.273 183 H C 0.664 176.057 175.328 0.109 0.000 1.121 183 H CA 0.106 56.183 56.048 0.048 0.000 1.451 183 H CB 0.582 30.356 29.762 0.021 0.000 1.469 183 H HN 0.290 nan 8.280 nan 0.000 0.476 184 K N 3.319 123.814 120.400 0.158 0.000 2.087 184 K HA 0.478 4.795 4.320 -0.004 0.000 0.255 184 K C -0.760 175.955 176.600 0.192 0.000 0.988 184 K CA -0.646 55.683 56.287 0.071 0.000 0.915 184 K CB 1.182 33.671 32.500 -0.018 0.000 1.043 184 K HN 0.494 nan 8.250 nan 0.000 0.457 185 F N -2.862 117.058 119.950 -0.050 0.000 2.770 185 F HA 0.508 5.033 4.527 -0.003 0.000 0.313 185 F C -1.316 174.455 175.800 -0.049 0.000 1.154 185 F CA -0.975 56.990 58.000 -0.058 0.000 0.923 185 F CB 1.230 40.165 39.000 -0.108 0.000 1.301 185 F HN 0.276 nan 8.300 nan 0.000 0.449 186 S N 0.872 116.655 115.700 0.139 0.000 2.548 186 S HA 0.871 5.338 4.470 -0.004 0.000 0.286 186 S C -1.486 173.247 174.600 0.221 0.000 1.098 186 S CA -0.774 57.469 58.200 0.072 0.000 0.930 186 S CB 2.218 65.443 63.200 0.043 0.000 1.070 186 S HN 0.659 nan 8.310 nan 0.000 0.480 187 V N 2.428 122.471 119.914 0.215 0.000 2.709 187 V HA 0.748 4.865 4.120 -0.004 0.000 0.308 187 V C -0.563 175.699 176.094 0.280 0.000 1.062 187 V CA -0.692 61.796 62.300 0.314 0.000 0.901 187 V CB 2.116 34.166 31.823 0.379 0.000 1.003 187 V HN 0.982 nan 8.190 nan 0.000 0.425 188 S N 2.599 118.477 115.700 0.297 0.000 2.526 188 S HA 0.956 5.423 4.470 -0.004 0.000 0.293 188 S C -0.301 174.445 174.600 0.244 0.000 1.092 188 S CA -0.275 58.061 58.200 0.227 0.000 0.980 188 S CB 2.064 65.343 63.200 0.132 0.000 1.048 188 S HN 1.267 nan 8.310 nan 0.000 0.483 189 G N 1.003 109.897 108.800 0.156 0.000 2.642 189 G HA2 0.756 4.713 3.960 -0.004 0.000 0.293 189 G HA3 0.756 4.713 3.960 -0.004 0.000 0.293 189 G C -1.589 173.180 174.900 -0.218 0.000 1.341 189 G CA -0.960 44.031 45.100 -0.183 0.000 0.916 189 G HN 0.952 nan 8.290 nan 0.000 0.474 190 E N -1.105 118.892 120.200 -0.338 0.000 2.392 190 E HA 0.819 5.166 4.350 -0.004 0.000 0.279 190 E C 0.032 176.473 176.600 -0.265 0.000 0.964 190 E CA -0.292 55.974 56.400 -0.223 0.000 0.777 190 E CB 1.533 31.153 29.700 -0.133 0.000 1.249 190 E HN 1.561 nan 8.360 nan 0.000 0.449 191 G N 0.406 109.086 108.800 -0.200 0.000 2.513 191 G HA2 0.449 4.407 3.960 -0.004 0.000 0.182 191 G HA3 0.449 4.407 3.960 -0.004 0.000 0.182 191 G C -1.598 173.197 174.900 -0.175 0.000 1.190 191 G CA -0.107 44.877 45.100 -0.193 0.000 0.987 191 G HN 0.996 nan 8.290 nan 0.000 0.479 192 E N -1.204 118.868 120.200 -0.212 0.000 2.407 192 E HA 0.602 4.950 4.350 -0.004 0.000 0.279 192 E C -0.557 175.818 176.600 -0.375 0.000 1.012 192 E CA -0.784 55.480 56.400 -0.227 0.000 0.800 192 E CB 1.729 31.354 29.700 -0.125 0.000 1.276 192 E HN 1.297 nan 8.360 nan 0.000 0.452 193 G N 0.368 108.854 108.800 -0.523 0.000 2.482 193 G HA2 0.481 4.438 3.960 -0.004 0.000 0.317 193 G HA3 0.481 4.438 3.960 -0.004 0.000 0.317 193 G C -1.487 173.333 174.900 -0.132 0.000 1.241 193 G CA -0.461 44.164 45.100 -0.792 0.000 0.967 193 G HN 0.436 nan 8.290 nan 0.000 0.482 194 D N 1.235 121.656 120.400 0.034 0.000 2.400 194 D HA 0.433 5.070 4.640 -0.004 0.000 0.272 194 D C 1.164 177.613 176.300 0.248 0.000 1.220 194 D CA -0.132 53.981 54.000 0.190 0.000 0.897 194 D CB 1.120 42.026 40.800 0.175 0.000 1.134 194 D HN 0.363 nan 8.370 nan 0.000 0.507 195 A N 1.744 124.786 122.820 0.370 0.000 2.070 195 A HA -0.104 4.213 4.320 -0.004 0.000 0.220 195 A C 2.004 179.659 177.584 0.118 0.000 1.159 195 A CA 1.419 53.631 52.037 0.291 0.000 0.656 195 A CB -0.332 18.838 19.000 0.284 0.000 0.800 195 A HN 0.495 nan 8.150 nan 0.000 0.453 196 T N -1.085 113.467 114.554 -0.003 0.000 2.737 196 T HA -0.186 4.162 4.350 -0.004 0.000 0.269 196 T C 0.979 175.461 174.700 -0.363 0.000 1.040 196 T CA 1.942 63.880 62.100 -0.269 0.000 1.142 196 T CB -0.393 68.161 68.868 -0.523 0.000 0.861 196 T HN 0.671 nan 8.240 nan 0.000 0.456 197 Y N -0.324 120.072 120.300 0.160 0.000 2.531 197 Y HA 0.467 5.015 4.550 -0.004 0.000 0.249 197 Y C 1.674 177.712 175.900 0.231 0.000 1.168 197 Y CA -0.786 57.429 58.100 0.192 0.000 1.226 197 Y CB -0.045 38.553 38.460 0.231 0.000 1.177 197 Y HN 0.230 nan 8.280 nan 0.000 0.527 198 G N 1.284 110.241 108.800 0.261 0.000 2.225 198 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.267 198 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.267 198 G C 0.222 175.186 174.900 0.107 0.000 1.024 198 G CA 0.468 45.690 45.100 0.202 0.000 0.784 198 G HN 0.365 nan 8.290 nan 0.000 0.507 199 K N -0.113 120.306 120.400 0.032 0.000 2.185 199 K HA 0.731 5.048 4.320 -0.004 0.000 0.269 199 K C -0.005 176.413 176.600 -0.303 0.000 0.987 199 K CA -0.874 55.204 56.287 -0.349 0.000 0.865 199 K CB 0.555 32.887 32.500 -0.281 0.000 1.090 199 K HN 0.183 nan 8.250 nan 0.000 0.450 200 L N 3.075 124.060 121.223 -0.396 0.000 2.365 200 L HA 0.476 4.814 4.340 -0.004 0.000 0.273 200 L C -0.585 176.115 176.870 -0.284 0.000 1.000 200 L CA -0.910 53.736 54.840 -0.323 0.000 0.819 200 L CB 2.304 44.225 42.059 -0.229 0.000 1.284 200 L HN 0.780 nan 8.230 nan 0.000 0.418 201 T N 1.100 115.510 114.554 -0.241 0.000 2.881 201 T HA 0.814 5.162 4.350 -0.004 0.000 0.291 201 T C -0.777 173.806 174.700 -0.195 0.000 0.990 201 T CA -0.632 61.359 62.100 -0.182 0.000 0.976 201 T CB 1.293 70.071 68.868 -0.150 0.000 0.970 201 T HN 0.339 nan 8.240 nan 0.000 0.438 202 L N 1.700 122.809 121.223 -0.190 0.000 2.466 202 L HA 0.687 5.024 4.340 -0.004 0.000 0.258 202 L C -0.649 176.000 176.870 -0.369 0.000 0.973 202 L CA -0.986 53.647 54.840 -0.345 0.000 0.826 202 L CB 2.850 44.625 42.059 -0.474 0.000 1.372 202 L HN 0.662 nan 8.230 nan 0.000 0.409 203 K N 1.519 121.629 120.400 -0.484 0.000 2.345 203 K HA 0.699 5.017 4.320 -0.004 0.000 0.255 203 K C -1.828 174.463 176.600 -0.515 0.000 0.934 203 K CA -0.402 55.681 56.287 -0.340 0.000 0.801 203 K CB 1.329 33.727 32.500 -0.172 0.000 1.137 203 K HN 0.346 nan 8.250 nan 0.000 0.424 204 F N 4.059 123.954 119.950 -0.092 0.000 2.508 204 F HA 0.514 5.038 4.527 -0.005 0.000 0.325 204 F C -0.027 175.755 175.800 -0.029 0.000 1.090 204 F CA -1.036 56.940 58.000 -0.039 0.000 0.945 204 F CB 1.453 40.435 39.000 -0.031 0.000 1.156 204 F HN 0.167 nan 8.300 nan 0.000 0.463 205 I N 2.002 122.776 120.570 0.339 0.000 2.509 205 I HA 0.160 4.328 4.170 -0.004 0.000 0.293 205 I C -0.592 175.824 176.117 0.498 0.000 1.020 205 I CA -0.802 60.708 61.300 0.349 0.000 1.088 205 I CB 1.676 39.791 38.000 0.191 0.000 1.267 205 I HN 0.612 nan 8.210 nan 0.000 0.430 206 C N 6.215 125.852 119.300 0.561 0.000 2.520 206 C HA 0.219 4.676 4.460 -0.004 0.000 0.369 206 C C 1.826 176.950 174.990 0.224 0.000 1.244 206 C CA -0.096 59.130 59.018 0.347 0.000 1.677 206 C CB -1.021 26.842 27.740 0.205 0.000 2.324 206 C HN 0.957 nan 8.230 nan 0.000 0.557 207 T N 0.844 115.511 114.554 0.189 0.000 3.148 207 T HA -0.053 4.295 4.350 -0.004 0.000 0.253 207 T C 1.156 175.915 174.700 0.100 0.000 1.134 207 T CA 1.184 63.362 62.100 0.129 0.000 1.051 207 T CB -0.408 68.526 68.868 0.111 0.000 0.959 207 T HN 0.843 nan 8.240 nan 0.000 0.525 208 T N -2.246 112.373 114.554 0.109 0.000 3.105 208 T HA 0.624 4.972 4.350 -0.004 0.000 0.253 208 T C 1.389 176.131 174.700 0.070 0.000 1.047 208 T CA 0.113 62.264 62.100 0.085 0.000 0.944 208 T CB 0.170 69.098 68.868 0.101 0.000 1.016 208 T HN 0.758 nan 8.240 nan 0.000 0.544 209 G N 1.901 110.744 108.800 0.072 0.000 2.952 209 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.226 209 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.226 209 G C -0.711 174.211 174.900 0.038 0.000 1.462 209 G CA -0.402 44.728 45.100 0.051 0.000 1.157 209 G HN 0.626 nan 8.290 nan 0.000 0.544 210 K N 0.858 121.258 120.400 -0.000 0.000 2.258 210 K HA 0.580 4.898 4.320 -0.004 0.000 0.284 210 K C -0.180 176.349 176.600 -0.119 0.000 1.051 210 K CA -0.701 55.556 56.287 -0.051 0.000 0.923 210 K CB 0.949 33.405 32.500 -0.073 0.000 1.046 210 K HN 0.495 nan 8.250 nan 0.000 0.474 211 L N 8.052 129.144 121.223 -0.218 0.000 2.418 211 L HA 0.173 4.510 4.340 -0.004 0.000 0.274 211 L C -1.863 174.785 176.870 -0.370 0.000 1.135 211 L CA -1.210 53.346 54.840 -0.474 0.000 0.870 211 L CB 0.937 42.479 42.059 -0.861 0.000 1.154 211 L HN 0.636 nan 8.230 nan 0.000 0.462 212 P HA 0.035 nan 4.420 nan 0.000 0.249 212 P C -0.515 176.484 177.300 -0.501 0.000 1.229 212 P CA 0.378 63.291 63.100 -0.312 0.000 0.788 212 P CB 0.039 31.560 31.700 -0.299 0.000 1.072 213 V N -5.235 114.311 119.914 -0.614 0.000 3.102 213 V HA 0.738 4.855 4.120 -0.004 0.000 0.312 213 V C -3.192 172.615 176.094 -0.478 0.000 1.135 213 V CA -3.374 58.536 62.300 -0.650 0.000 1.022 213 V CB 1.613 33.085 31.823 -0.585 0.000 1.056 213 V HN -0.356 nan 8.190 nan 0.000 0.436 214 P HA 0.227 nan 4.420 nan 0.000 0.271 214 P C -0.136 177.096 177.300 -0.113 0.000 1.216 214 P CA 0.177 63.203 63.100 -0.124 0.000 0.771 214 P CB 0.443 32.080 31.700 -0.105 0.000 0.864 215 W N 4.170 125.484 121.300 0.023 0.000 2.321 215 W HA -0.146 4.510 4.660 -0.007 0.000 0.306 215 W C -0.643 175.872 176.519 -0.006 0.000 1.217 215 W CA 1.481 58.844 57.345 0.030 0.000 1.257 215 W CB -2.396 27.177 29.460 0.189 0.000 1.145 215 W HN 0.544 nan 8.180 nan 0.000 0.509 216 P HA -0.197 nan 4.420 nan 0.000 0.219 216 P C 1.576 178.948 177.300 0.120 0.000 1.146 216 P CA 2.723 65.894 63.100 0.117 0.000 0.808 216 P CB -0.558 31.184 31.700 0.070 0.000 0.779 217 T N -3.948 110.587 114.554 -0.031 0.000 3.072 217 T HA -0.002 4.345 4.350 -0.004 0.000 0.266 217 T C 1.431 176.352 174.700 0.370 0.000 1.127 217 T CA 0.762 62.932 62.100 0.118 0.000 1.107 217 T CB -0.900 67.954 68.868 -0.023 0.000 0.910 217 T HN 0.082 nan 8.240 nan 0.000 0.513 218 L N 0.243 121.598 121.223 0.221 0.000 2.616 218 L HA 0.256 4.594 4.340 -0.004 0.000 0.229 218 L C 2.420 179.378 176.870 0.146 0.000 1.110 218 L CA -0.132 54.817 54.840 0.181 0.000 0.884 218 L CB -0.036 42.051 42.059 0.047 0.000 1.115 218 L HN 0.108 nan 8.230 nan 0.000 0.481 219 V N 0.576 120.589 119.914 0.165 0.000 2.282 219 V HA -0.336 3.781 4.120 -0.004 0.000 0.249 219 V C 2.808 178.980 176.094 0.130 0.000 1.057 219 V CA 2.784 65.143 62.300 0.098 0.000 1.032 219 V CB -1.043 30.847 31.823 0.111 0.000 0.645 219 V HN 0.681 nan 8.190 nan 0.000 0.447 220 T N -3.051 111.641 114.554 0.230 0.000 2.833 220 T HA -0.200 4.147 4.350 -0.004 0.000 0.269 220 T C 1.744 176.598 174.700 0.257 0.000 1.054 220 T CA 1.982 64.237 62.100 0.258 0.000 1.135 220 T CB -0.662 68.454 68.868 0.413 0.000 0.869 220 T HN 0.471 nan 8.240 nan 0.000 0.466 221 T N 1.999 116.703 114.554 0.249 0.000 2.812 221 T HA 0.243 4.590 4.350 -0.004 0.000 0.264 221 T C 1.001 175.785 174.700 0.140 0.000 1.042 221 T CA 0.483 62.702 62.100 0.198 0.000 1.140 221 T CB -0.411 68.561 68.868 0.173 0.000 0.870 221 T HN 0.307 nan 8.240 nan 0.000 0.445 227 Q N 0.446 120.190 119.800 -0.093 0.000 2.488 227 Q HA -0.038 4.300 4.340 -0.004 0.000 0.211 227 Q C 2.068 177.752 176.000 -0.528 0.000 0.967 227 Q CA 1.547 57.059 55.803 -0.485 0.000 0.926 227 Q CB 0.108 28.192 28.738 -1.089 0.000 0.992 227 Q HN 1.127 nan 8.270 nan 0.000 0.506 228 C N -1.342 117.798 119.300 -0.267 0.000 2.422 228 C HA -0.022 4.435 4.460 -0.004 0.000 0.286 228 C C 1.649 176.223 174.990 -0.693 0.000 1.412 228 C CA -0.204 58.566 59.018 -0.413 0.000 1.786 228 C CB -1.386 26.087 27.740 -0.446 0.000 1.835 228 C HN 0.262 nan 8.230 nan 0.000 0.533 229 F N 2.151 122.006 119.950 -0.159 0.000 2.797 229 F HA 0.196 4.721 4.527 -0.004 0.000 0.302 229 F C 1.589 177.367 175.800 -0.037 0.000 1.130 229 F CA 0.001 57.963 58.000 -0.063 0.000 1.387 229 F CB -0.485 38.531 39.000 0.026 0.000 1.107 229 F HN 0.043 nan 8.300 nan 0.000 0.577 230 S N 0.868 116.606 115.700 0.064 0.000 2.568 230 S HA 0.081 4.548 4.470 -0.004 0.000 0.282 230 S C 0.486 175.170 174.600 0.140 0.000 1.338 230 S CA -0.582 57.665 58.200 0.079 0.000 1.045 230 S CB 0.603 63.832 63.200 0.049 0.000 0.873 230 S HN 0.267 nan 8.310 nan 0.000 0.516 231 R N 1.824 122.381 120.500 0.096 0.000 2.210 231 R HA 0.201 4.539 4.340 -0.004 0.000 0.338 231 R C -1.547 174.779 176.300 0.043 0.000 1.062 231 R CA -0.232 55.931 56.100 0.105 0.000 0.902 231 R CB 0.123 30.484 30.300 0.101 0.000 1.050 231 R HN 0.569 nan 8.270 nan 0.000 0.461 232 Y N 6.160 126.454 120.300 -0.010 0.000 2.327 232 Y HA 0.300 4.847 4.550 -0.004 0.000 0.336 232 Y C -1.714 174.158 175.900 -0.046 0.000 1.035 232 Y CA -2.299 55.776 58.100 -0.042 0.000 1.165 232 Y CB 1.189 39.612 38.460 -0.062 0.000 1.181 232 Y HN 0.599 nan 8.280 nan 0.000 0.494 233 P HA 0.035 nan 4.420 nan 0.000 0.271 233 P C 0.050 177.374 177.300 0.040 0.000 1.233 233 P CA 0.010 63.134 63.100 0.040 0.000 0.789 233 P CB 0.937 32.666 31.700 0.047 0.000 0.951 234 D N -0.517 119.945 120.400 0.102 0.000 2.158 234 D HA -0.206 4.431 4.640 -0.004 0.000 0.197 234 D C 1.425 177.782 176.300 0.094 0.000 0.995 234 D CA 1.660 55.713 54.000 0.088 0.000 0.846 234 D CB -0.710 40.147 40.800 0.096 0.000 0.941 234 D HN 0.676 nan 8.370 nan 0.000 0.456 235 H N -1.756 117.338 119.070 0.040 0.000 2.556 235 H HA 0.254 4.807 4.556 -0.004 0.000 0.268 235 H C 1.097 176.473 175.328 0.079 0.000 0.996 235 H CA 0.377 56.451 56.048 0.043 0.000 1.157 235 H CB -0.052 29.733 29.762 0.038 0.000 1.355 235 H HN 0.107 nan 8.280 nan 0.000 0.597 236 M N 0.178 119.636 119.600 -0.235 0.000 2.414 236 M HA 0.184 4.661 4.480 -0.004 0.000 0.357 236 M C 0.851 177.152 176.300 0.003 0.000 1.059 236 M CA -0.204 55.057 55.300 -0.065 0.000 0.959 236 M CB 0.852 33.351 32.600 -0.169 0.000 1.522 236 M HN 0.027 nan 8.290 nan 0.000 0.551 237 K N 1.321 121.681 120.400 -0.067 0.000 2.211 237 K HA -0.135 4.182 4.320 -0.004 0.000 0.204 237 K C 1.880 178.334 176.600 -0.243 0.000 1.047 237 K CA 1.103 57.316 56.287 -0.123 0.000 0.935 237 K CB -0.187 32.265 32.500 -0.079 0.000 0.728 237 K HN 0.549 nan 8.250 nan 0.000 0.452 238 Q N 0.205 119.810 119.800 -0.326 0.000 2.482 238 Q HA -0.107 4.231 4.340 -0.004 0.000 0.209 238 Q C 0.428 176.112 176.000 -0.527 0.000 0.961 238 Q CA 1.136 56.687 55.803 -0.421 0.000 0.945 238 Q CB -0.079 28.391 28.738 -0.448 0.000 1.012 238 Q HN 0.450 nan 8.270 nan 0.000 0.515 239 H N 0.334 119.275 119.070 -0.216 0.000 2.542 239 H HA 0.204 4.758 4.556 -0.004 0.000 0.283 239 H C -0.504 174.593 175.328 -0.384 0.000 1.059 239 H CA -0.201 55.701 56.048 -0.243 0.000 1.162 239 H CB 0.551 30.124 29.762 -0.315 0.000 1.539 239 H HN 0.219 nan 8.280 nan 0.000 0.543 240 D N 0.950 121.033 120.400 -0.529 0.000 2.524 240 D HA -0.047 4.591 4.640 -0.004 0.000 0.222 240 D C 1.029 177.114 176.300 -0.358 0.000 1.142 240 D CA -0.567 52.949 54.000 -0.807 0.000 0.973 240 D CB -0.399 39.775 40.800 -1.044 0.000 1.025 240 D HN 0.085 nan 8.370 nan 0.000 0.519 241 F N 3.169 122.862 119.950 -0.427 0.000 2.134 241 F HA -0.157 4.367 4.527 -0.004 0.000 0.299 241 F C 1.169 176.754 175.800 -0.357 0.000 1.097 241 F CA 1.391 59.139 58.000 -0.420 0.000 1.264 241 F CB -0.226 38.433 39.000 -0.568 0.000 1.001 241 F HN 0.194 nan 8.300 nan 0.000 0.479 242 F N 1.173 120.989 119.950 -0.223 0.000 2.069 242 F HA -0.172 4.353 4.527 -0.004 0.000 0.298 242 F C 2.401 178.060 175.800 -0.236 0.000 1.113 242 F CA 1.893 59.737 58.000 -0.260 0.000 1.214 242 F CB -1.068 37.894 39.000 -0.063 0.000 0.978 242 F HN -0.129 nan 8.300 nan 0.000 0.474 243 K N 0.162 120.481 120.400 -0.134 0.000 2.155 243 K HA -0.096 4.221 4.320 -0.004 0.000 0.203 243 K C 2.281 178.834 176.600 -0.079 0.000 1.052 243 K CA 1.357 57.541 56.287 -0.172 0.000 0.948 243 K CB -0.406 31.919 32.500 -0.293 0.000 0.728 243 K HN 0.325 nan 8.250 nan 0.000 0.448 244 S N 0.991 116.570 115.700 -0.202 0.000 2.419 244 S HA -0.095 4.373 4.470 -0.004 0.000 0.233 244 S C 2.069 176.561 174.600 -0.181 0.000 1.016 244 S CA 0.985 59.075 58.200 -0.183 0.000 0.974 244 S CB -0.127 62.946 63.200 -0.212 0.000 0.786 244 S HN 0.265 nan 8.310 nan 0.000 0.492 245 A N 0.918 123.570 122.820 -0.279 0.000 2.208 245 A HA 0.415 4.732 4.320 -0.004 0.000 0.209 245 A C 0.964 178.556 177.584 0.012 0.000 1.161 245 A CA 0.099 52.031 52.037 -0.174 0.000 0.782 245 A CB -0.312 18.524 19.000 -0.274 0.000 0.816 245 A HN 0.492 nan 8.150 nan 0.000 0.477 246 M N 0.001 119.652 119.600 0.085 0.000 2.288 246 M HA 0.242 4.720 4.480 -0.004 0.000 0.334 246 M C -1.726 174.630 176.300 0.093 0.000 1.150 246 M CA -2.405 53.012 55.300 0.196 0.000 1.118 246 M CB 0.453 33.326 32.600 0.455 0.000 1.501 246 M HN -0.037 nan 8.290 nan 0.000 0.462 247 P HA 0.034 nan 4.420 nan 0.000 0.245 247 P C 0.504 177.902 177.300 0.164 0.000 1.203 247 P CA 0.870 64.071 63.100 0.168 0.000 0.792 247 P CB 0.269 31.937 31.700 -0.053 0.000 0.997 248 E N 0.317 120.567 120.200 0.084 0.000 2.153 248 E HA 0.094 4.442 4.350 -0.004 0.000 0.194 248 E C 1.170 177.803 176.600 0.055 0.000 0.988 248 E CA 0.811 57.249 56.400 0.063 0.000 0.811 248 E CB -0.327 29.401 29.700 0.046 0.000 0.746 248 E HN 0.287 nan 8.360 nan 0.000 0.466 249 G N 0.179 109.010 108.800 0.052 0.000 2.549 249 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.404 249 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.404 249 G C -1.133 173.801 174.900 0.057 0.000 1.292 249 G CA -0.432 44.646 45.100 -0.037 0.000 0.935 249 G HN 0.225 nan 8.290 nan 0.000 0.512 250 Y N -2.276 118.093 120.300 0.114 0.000 2.615 250 Y HA 0.820 5.367 4.550 -0.004 0.000 0.341 250 Y C -0.216 175.786 175.900 0.169 0.000 1.089 250 Y CA -2.107 56.097 58.100 0.173 0.000 1.049 250 Y CB 1.049 39.684 38.460 0.290 0.000 1.296 250 Y HN 0.640 nan 8.280 nan 0.000 0.470 251 I N 2.612 123.420 120.570 0.396 0.000 2.353 251 I HA 0.310 4.477 4.170 -0.004 0.000 0.293 251 I C -0.401 175.950 176.117 0.390 0.000 0.992 251 I CA -0.359 61.118 61.300 0.295 0.000 1.268 251 I CB 1.335 39.451 38.000 0.193 0.000 1.387 251 I HN 0.826 nan 8.210 nan 0.000 0.478 252 Q N 5.927 125.944 119.800 0.361 0.000 2.333 252 Q HA 0.439 4.776 4.340 -0.004 0.000 0.268 252 Q C -1.217 174.917 176.000 0.222 0.000 1.007 252 Q CA -0.509 55.494 55.803 0.334 0.000 0.810 252 Q CB 1.731 30.725 28.738 0.426 0.000 1.264 252 Q HN 0.608 nan 8.270 nan 0.000 0.452 253 E N 3.232 123.543 120.200 0.185 0.000 2.238 253 E HA 0.568 4.916 4.350 -0.004 0.000 0.267 253 E C -1.032 175.657 176.600 0.149 0.000 0.887 253 E CA -0.853 55.633 56.400 0.144 0.000 0.769 253 E CB 2.148 31.915 29.700 0.111 0.000 1.187 253 E HN 0.460 nan 8.360 nan 0.000 0.416 254 R N 0.784 121.361 120.500 0.128 0.000 2.808 254 R HA 0.539 4.876 4.340 -0.004 0.000 0.272 254 R C -1.095 175.238 176.300 0.055 0.000 0.995 254 R CA -0.829 55.341 56.100 0.116 0.000 0.917 254 R CB 2.473 32.852 30.300 0.132 0.000 1.217 254 R HN 0.408 nan 8.270 nan 0.000 0.471 255 T N 2.177 116.746 114.554 0.025 0.000 2.824 255 T HA 0.549 4.897 4.350 -0.004 0.000 0.282 255 T C -0.235 174.313 174.700 -0.253 0.000 0.993 255 T CA -0.515 61.509 62.100 -0.127 0.000 0.967 255 T CB 1.129 69.906 68.868 -0.152 0.000 0.960 255 T HN 0.319 nan 8.240 nan 0.000 0.441 256 I N 3.290 123.609 120.570 -0.419 0.000 2.439 256 I HA 0.388 4.555 4.170 -0.004 0.000 0.283 256 I C -1.079 174.668 176.117 -0.617 0.000 1.023 256 I CA -0.731 60.208 61.300 -0.601 0.000 1.100 256 I CB 1.176 38.758 38.000 -0.696 0.000 1.238 256 I HN 0.528 nan 8.210 nan 0.000 0.445 257 F N 6.007 125.771 119.950 -0.310 0.000 2.371 257 F HA 0.395 4.920 4.527 -0.004 0.000 0.363 257 F C -0.072 175.581 175.800 -0.245 0.000 1.122 257 F CA -0.375 57.528 58.000 -0.162 0.000 1.129 257 F CB 0.506 39.496 39.000 -0.016 0.000 1.173 257 F HN 0.224 nan 8.300 nan 0.000 0.489 258 F N 3.311 123.292 119.950 0.052 0.000 2.413 258 F HA 0.240 4.765 4.527 -0.003 0.000 0.359 258 F C 0.721 176.573 175.800 0.086 0.000 1.122 258 F CA -0.821 57.215 58.000 0.060 0.000 1.160 258 F CB 0.639 39.650 39.000 0.018 0.000 1.146 258 F HN 0.341 nan 8.300 nan 0.000 0.514 259 K N 3.674 124.238 120.400 0.273 0.000 2.489 259 K HA -0.065 4.252 4.320 -0.004 0.000 0.278 259 K C 0.282 176.969 176.600 0.144 0.000 1.000 259 K CA 0.343 56.751 56.287 0.202 0.000 1.012 259 K CB 0.251 32.891 32.500 0.234 0.000 0.903 259 K HN 0.731 nan 8.250 nan 0.000 0.485 260 D N 1.371 121.821 120.400 0.084 0.000 3.012 260 D HA -0.215 4.422 4.640 -0.004 0.000 0.222 260 D C -0.396 175.926 176.300 0.037 0.000 1.167 260 D CA 1.381 55.412 54.000 0.052 0.000 0.854 260 D CB -0.496 40.338 40.800 0.057 0.000 1.107 260 D HN 0.688 nan 8.370 nan 0.000 0.421 261 D N -2.039 118.374 120.400 0.022 0.000 3.103 261 D HA 0.524 5.161 4.640 -0.004 0.000 0.337 261 D C 0.528 176.657 176.300 -0.285 0.000 1.356 261 D CA 0.261 54.217 54.000 -0.074 0.000 0.951 261 D CB 0.641 41.454 40.800 0.022 0.000 1.438 261 D HN -0.008 nan 8.370 nan 0.000 0.562 262 G N -0.732 107.522 108.800 -0.910 0.000 2.535 262 G HA2 0.488 4.445 3.960 -0.004 0.000 0.282 262 G HA3 0.488 4.445 3.960 -0.004 0.000 0.282 262 G C -0.421 173.933 174.900 -0.911 0.000 1.350 262 G CA -0.246 44.056 45.100 -1.330 0.000 1.039 262 G HN 0.640 nan 8.290 nan 0.000 0.509 263 N N -2.784 115.601 118.700 -0.524 0.000 2.262 263 N HA 0.488 5.226 4.740 -0.004 0.000 0.295 263 N C -1.740 173.944 175.510 0.291 0.000 1.161 263 N CA -0.846 52.140 53.050 -0.107 0.000 0.767 263 N CB 1.506 39.766 38.487 -0.379 0.000 1.499 263 N HN 0.328 nan 8.380 nan 0.000 0.476 264 Y N -0.240 120.188 120.300 0.214 0.000 2.387 264 Y HA 0.533 5.080 4.550 -0.005 0.000 0.330 264 Y C 0.233 176.127 175.900 -0.011 0.000 1.133 264 Y CA -0.941 57.265 58.100 0.177 0.000 1.152 264 Y CB 1.382 39.975 38.460 0.222 0.000 1.215 264 Y HN 0.445 nan 8.280 nan 0.000 0.466 265 K N 2.159 122.666 120.400 0.179 0.000 2.463 265 K HA 0.453 4.771 4.320 -0.004 0.000 0.255 265 K C -1.047 175.592 176.600 0.065 0.000 0.942 265 K CA -0.297 56.032 56.287 0.070 0.000 0.814 265 K CB 1.422 33.944 32.500 0.037 0.000 1.122 265 K HN 0.899 nan 8.250 nan 0.000 0.425 266 T N 0.898 115.493 114.554 0.069 0.000 2.893 266 T HA 0.599 4.946 4.350 -0.004 0.000 0.291 266 T C -0.580 174.165 174.700 0.074 0.000 1.028 266 T CA -0.954 61.185 62.100 0.065 0.000 0.995 266 T CB 2.158 71.081 68.868 0.093 0.000 1.051 266 T HN 0.626 nan 8.240 nan 0.000 0.470 267 R N 0.999 121.537 120.500 0.065 0.000 2.574 267 R HA 0.729 5.066 4.340 -0.004 0.000 0.288 267 R C -1.751 174.597 176.300 0.081 0.000 1.004 267 R CA -0.675 55.472 56.100 0.079 0.000 0.895 267 R CB 1.760 32.096 30.300 0.060 0.000 1.191 267 R HN 1.047 nan 8.270 nan 0.000 0.444 268 A N 3.410 126.297 122.820 0.111 0.000 2.475 268 A HA 0.488 4.806 4.320 -0.004 0.000 0.301 268 A C -1.375 176.272 177.584 0.105 0.000 1.059 268 A CA -0.783 51.317 52.037 0.106 0.000 0.710 268 A CB 1.849 20.929 19.000 0.133 0.000 1.288 268 A HN 0.768 nan 8.150 nan 0.000 0.408 269 E N 0.855 121.091 120.200 0.061 0.000 2.158 269 E HA 0.509 4.856 4.350 -0.004 0.000 0.271 269 E C -1.304 175.272 176.600 -0.040 0.000 0.911 269 E CA -0.657 55.758 56.400 0.025 0.000 0.767 269 E CB 2.180 31.893 29.700 0.021 0.000 1.120 269 E HN 0.335 nan 8.360 nan 0.000 0.405 270 V N 4.644 124.456 119.914 -0.170 0.000 2.378 270 V HA 0.434 4.551 4.120 -0.004 0.000 0.288 270 V C -0.178 175.703 176.094 -0.354 0.000 1.016 270 V CA -0.550 61.565 62.300 -0.307 0.000 0.840 270 V CB 0.957 32.450 31.823 -0.549 0.000 0.994 270 V HN 0.692 nan 8.190 nan 0.000 0.431 271 K N 3.410 123.679 120.400 -0.219 0.000 2.642 271 K HA 0.534 4.852 4.320 -0.004 0.000 0.290 271 K C -1.645 174.873 176.600 -0.138 0.000 1.006 271 K CA -0.916 55.293 56.287 -0.130 0.000 0.869 271 K CB 1.354 33.831 32.500 -0.039 0.000 1.499 271 K HN 0.204 nan 8.250 nan 0.000 0.403 272 F N 1.587 121.515 119.950 -0.037 0.000 2.443 272 F HA 0.219 4.744 4.527 -0.004 0.000 0.353 272 F C 0.168 175.954 175.800 -0.024 0.000 1.101 272 F CA 0.344 58.323 58.000 -0.035 0.000 1.226 272 F CB 1.161 40.124 39.000 -0.062 0.000 1.140 272 F HN 0.405 nan 8.300 nan 0.000 0.557 273 E N 2.382 122.668 120.200 0.143 0.000 2.207 273 E HA 0.442 4.790 4.350 -0.004 0.000 0.250 273 E C 0.562 177.227 176.600 0.107 0.000 0.890 273 E CA -0.233 56.224 56.400 0.094 0.000 0.749 273 E CB 1.270 30.997 29.700 0.045 0.000 1.193 273 E HN 0.848 nan 8.360 nan 0.000 0.423 274 G N 3.884 112.741 108.800 0.096 0.000 2.561 274 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.289 274 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.289 274 G C 0.463 175.434 174.900 0.118 0.000 1.169 274 G CA 0.348 45.490 45.100 0.071 0.000 0.980 274 G HN 0.583 nan 8.290 nan 0.000 0.550 275 D N 1.222 121.685 120.400 0.105 0.000 2.347 275 D HA 0.217 4.854 4.640 -0.004 0.000 0.213 275 D C 1.207 177.662 176.300 0.259 0.000 0.985 275 D CA 1.308 55.389 54.000 0.134 0.000 0.879 275 D CB 0.028 40.861 40.800 0.055 0.000 0.919 275 D HN 0.373 nan 8.370 nan 0.000 0.526 276 T N 1.555 116.230 114.554 0.202 0.000 2.829 276 T HA 0.236 4.583 4.350 -0.004 0.000 0.282 276 T C -0.031 174.632 174.700 -0.062 0.000 0.990 276 T CA -0.677 61.477 62.100 0.091 0.000 1.028 276 T CB 1.944 70.835 68.868 0.038 0.000 0.951 276 T HN -0.108 nan 8.240 nan 0.000 0.460 277 L N 5.317 126.397 121.223 -0.237 0.000 2.278 277 L HA 0.467 4.804 4.340 -0.004 0.000 0.287 277 L C -0.887 175.889 176.870 -0.156 0.000 1.072 277 L CA -0.140 54.416 54.840 -0.473 0.000 0.819 277 L CB 0.297 42.141 42.059 -0.358 0.000 1.176 277 L HN 0.400 nan 8.230 nan 0.000 0.435 278 V N 5.356 125.181 119.914 -0.148 0.000 2.459 278 V HA 0.379 4.497 4.120 -0.004 0.000 0.295 278 V C -0.055 176.019 176.094 -0.033 0.000 1.029 278 V CA -0.865 61.405 62.300 -0.050 0.000 0.874 278 V CB 1.868 33.674 31.823 -0.029 0.000 0.985 278 V HN 0.787 nan 8.190 nan 0.000 0.438 279 N N 4.235 122.949 118.700 0.024 0.000 2.518 279 N HA 0.395 5.133 4.740 -0.004 0.000 0.254 279 N C -0.644 174.905 175.510 0.064 0.000 0.979 279 N CA -0.515 52.565 53.050 0.049 0.000 0.930 279 N CB 0.903 39.453 38.487 0.104 0.000 1.152 279 N HN 0.607 nan 8.380 nan 0.000 0.505 280 R N 3.425 123.952 120.500 0.044 0.000 2.338 280 R HA 0.575 4.912 4.340 -0.004 0.000 0.317 280 R C -0.464 175.865 176.300 0.048 0.000 0.968 280 R CA -0.574 55.553 56.100 0.045 0.000 0.849 280 R CB 1.283 31.600 30.300 0.029 0.000 1.128 280 R HN 0.496 nan 8.270 nan 0.000 0.448 281 I N 1.799 122.395 120.570 0.044 0.000 2.608 281 I HA 0.262 4.430 4.170 -0.004 0.000 0.295 281 I C -0.193 175.921 176.117 -0.005 0.000 1.049 281 I CA -0.849 60.473 61.300 0.037 0.000 1.063 281 I CB 2.333 40.364 38.000 0.053 0.000 1.248 281 I HN 0.590 nan 8.210 nan 0.000 0.424 282 E N 6.514 126.706 120.200 -0.013 0.000 2.199 282 E HA 0.727 5.074 4.350 -0.004 0.000 0.269 282 E C -1.500 175.062 176.600 -0.063 0.000 0.899 282 E CA -0.895 55.471 56.400 -0.057 0.000 0.772 282 E CB 3.102 32.776 29.700 -0.043 0.000 1.155 282 E HN 0.553 nan 8.360 nan 0.000 0.408 283 L N 2.293 123.436 121.223 -0.133 0.000 2.410 283 L HA 0.582 4.919 4.340 -0.004 0.000 0.270 283 L C -1.532 175.249 176.870 -0.147 0.000 0.983 283 L CA -0.837 53.920 54.840 -0.139 0.000 0.822 283 L CB 1.754 43.686 42.059 -0.213 0.000 1.285 283 L HN 0.602 nan 8.230 nan 0.000 0.409 284 K N 3.580 123.946 120.400 -0.057 0.000 2.463 284 K HA 0.753 5.070 4.320 -0.004 0.000 0.255 284 K C -0.839 175.830 176.600 0.116 0.000 0.942 284 K CA -0.282 56.003 56.287 -0.003 0.000 0.814 284 K CB 1.971 34.477 32.500 0.010 0.000 1.122 284 K HN 0.639 nan 8.250 nan 0.000 0.425 285 G N 4.599 113.509 108.800 0.182 0.000 2.416 285 G HA2 0.709 4.667 3.960 -0.004 0.000 0.329 285 G HA3 0.709 4.667 3.960 -0.004 0.000 0.329 285 G C -0.746 174.402 174.900 0.412 0.000 1.173 285 G CA -0.865 44.521 45.100 0.477 0.000 0.929 285 G HN 0.773 nan 8.290 nan 0.000 0.475 286 I N -1.560 119.259 120.570 0.414 0.000 3.095 286 I HA 0.697 4.864 4.170 -0.004 0.000 0.310 286 I C -0.575 175.599 176.117 0.095 0.000 1.196 286 I CA -1.007 60.434 61.300 0.234 0.000 0.985 286 I CB 2.700 40.766 38.000 0.110 0.000 1.250 286 I HN 0.468 nan 8.210 nan 0.000 0.446 287 D N 0.768 121.205 120.400 0.063 0.000 3.077 287 D HA -0.189 4.449 4.640 -0.004 0.000 0.212 287 D C -0.526 175.697 176.300 -0.129 0.000 1.125 287 D CA 1.204 55.175 54.000 -0.048 0.000 0.970 287 D CB -1.447 39.289 40.800 -0.106 0.000 1.110 287 D HN 0.476 nan 8.370 nan 0.000 0.419 288 F N 0.920 120.894 119.950 0.040 0.000 2.418 288 F HA 0.234 4.759 4.527 -0.004 0.000 0.341 288 F C 1.588 177.394 175.800 0.010 0.000 1.120 288 F CA 0.062 58.069 58.000 0.011 0.000 1.232 288 F CB 0.614 39.608 39.000 -0.010 0.000 1.175 288 F HN -0.388 nan 8.300 nan 0.000 0.569 289 K N 2.399 122.901 120.400 0.169 0.000 2.258 289 K HA 0.074 4.392 4.320 -0.004 0.000 0.284 289 K C 0.786 177.442 176.600 0.094 0.000 1.051 289 K CA -0.466 55.880 56.287 0.099 0.000 0.923 289 K CB 0.968 33.503 32.500 0.057 0.000 1.046 289 K HN 0.521 nan 8.250 nan 0.000 0.474 290 E N 1.871 122.116 120.200 0.077 0.000 2.209 290 E HA -0.192 4.155 4.350 -0.004 0.000 0.196 290 E C 0.699 177.304 176.600 0.009 0.000 0.993 290 E CA 1.345 57.775 56.400 0.050 0.000 0.819 290 E CB 0.121 29.859 29.700 0.063 0.000 0.745 290 E HN 0.668 nan 8.360 nan 0.000 0.477 291 D N -0.967 119.444 120.400 0.017 0.000 2.402 291 D HA 0.083 4.720 4.640 -0.004 0.000 0.216 291 D C 0.924 177.227 176.300 0.004 0.000 1.128 291 D CA -0.095 53.909 54.000 0.006 0.000 0.833 291 D CB -0.210 40.599 40.800 0.014 0.000 0.971 291 D HN -0.067 nan 8.370 nan 0.000 0.503 292 G N 0.539 109.345 108.800 0.009 0.000 2.553 292 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.278 292 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.278 292 G C 0.916 175.804 174.900 -0.021 0.000 1.349 292 G CA -0.497 44.611 45.100 0.014 0.000 1.037 292 G HN -0.027 nan 8.290 nan 0.000 0.508 293 N N -0.876 117.815 118.700 -0.015 0.000 2.381 293 N HA -0.079 4.659 4.740 -0.004 0.000 0.182 293 N C 1.949 177.375 175.510 -0.140 0.000 1.025 293 N CA 0.666 53.690 53.050 -0.043 0.000 0.888 293 N CB 0.002 38.488 38.487 -0.001 0.000 0.965 293 N HN 0.341 nan 8.380 nan 0.000 0.438 294 I N 0.653 121.108 120.570 -0.192 0.000 2.405 294 I HA -0.052 4.116 4.170 -0.004 0.000 0.236 294 I C 2.167 177.986 176.117 -0.497 0.000 1.071 294 I CA 0.518 61.584 61.300 -0.390 0.000 1.398 294 I CB -0.467 37.214 38.000 -0.532 0.000 1.162 294 I HN -0.066 nan 8.210 nan 0.000 0.432 295 L N 0.313 121.303 121.223 -0.388 0.000 2.191 295 L HA -0.082 4.255 4.340 -0.004 0.000 0.212 295 L C 2.109 178.761 176.870 -0.363 0.000 1.103 295 L CA 1.204 55.792 54.840 -0.419 0.000 0.769 295 L CB -0.906 41.016 42.059 -0.228 0.000 0.908 295 L HN 0.423 nan 8.230 nan 0.000 0.438 296 G N -2.781 105.885 108.800 -0.224 0.000 2.985 296 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.209 296 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.209 296 G C 0.272 175.158 174.900 -0.023 0.000 1.165 296 G CA -0.293 44.753 45.100 -0.090 0.000 0.776 296 G HN 0.536 nan 8.290 nan 0.000 0.541 297 H N -0.224 118.776 119.070 -0.116 0.000 2.592 297 H HA -0.116 4.439 4.556 -0.002 0.000 0.323 297 H C 0.641 175.935 175.328 -0.056 0.000 1.117 297 H CA 1.265 57.252 56.048 -0.102 0.000 1.120 297 H CB -1.109 28.591 29.762 -0.103 0.000 1.561 297 H HN 0.491 nan 8.280 nan 0.000 0.409 298 K N 0.628 121.036 120.400 0.013 0.000 2.399 298 K HA 0.284 4.602 4.320 -0.004 0.000 0.204 298 K C 0.751 177.372 176.600 0.034 0.000 1.023 298 K CA -0.026 56.278 56.287 0.027 0.000 1.127 298 K CB 1.144 33.653 32.500 0.014 0.000 0.856 298 K HN 0.163 nan 8.250 nan 0.000 0.514 299 L N 1.734 122.976 121.223 0.032 0.000 2.325 299 L HA 0.248 4.585 4.340 -0.004 0.000 0.279 299 L C 0.391 177.312 176.870 0.084 0.000 1.054 299 L CA -0.706 54.162 54.840 0.048 0.000 0.804 299 L CB 1.173 43.232 42.059 -0.000 0.000 1.200 299 L HN 0.078 nan 8.230 nan 0.000 0.436 300 E N 0.703 120.958 120.200 0.091 0.000 2.413 300 E HA -0.110 4.238 4.350 -0.004 0.000 0.263 300 E C -0.282 176.401 176.600 0.139 0.000 1.015 300 E CA 0.414 56.878 56.400 0.107 0.000 0.916 300 E CB 0.956 30.704 29.700 0.081 0.000 0.947 300 E HN 0.451 nan 8.360 nan 0.000 0.440 301 Y N 3.644 123.974 120.300 0.051 0.000 2.266 301 Y HA 0.040 4.589 4.550 -0.002 0.000 0.294 301 Y C 0.446 176.374 175.900 0.046 0.000 1.127 301 Y CA 0.629 58.763 58.100 0.057 0.000 1.140 301 Y CB 0.371 38.856 38.460 0.042 0.000 1.071 301 Y HN 0.452 nan 8.280 nan 0.000 0.525 302 N N 0.951 119.740 118.700 0.149 0.000 2.497 302 N HA 0.076 4.814 4.740 -0.004 0.000 0.268 302 N C -0.847 174.651 175.510 -0.020 0.000 1.171 302 N CA 0.114 53.203 53.050 0.065 0.000 0.948 302 N CB 0.805 39.384 38.487 0.154 0.000 1.069 302 N HN 0.106 nan 8.380 nan 0.000 0.460 303 T N 2.413 116.928 114.554 -0.065 0.000 2.831 303 T HA -0.054 4.294 4.350 -0.004 0.000 0.291 303 T C 0.810 175.510 174.700 -0.000 0.000 0.981 303 T CA 0.206 62.285 62.100 -0.037 0.000 1.174 303 T CB -0.153 68.692 68.868 -0.038 0.000 0.929 303 T HN 0.486 nan 8.240 nan 0.000 0.532 304 R N 2.018 122.522 120.500 0.007 0.000 4.071 304 R HA 0.186 4.523 4.340 -0.004 0.000 0.220 304 R C -0.547 175.762 176.300 0.016 0.000 1.614 304 R CA -0.714 55.396 56.100 0.017 0.000 1.505 304 R CB -0.305 30.009 30.300 0.023 0.000 1.384 304 R HN 0.423 nan 8.270 nan 0.000 0.758 305 D N 0.836 121.243 120.400 0.012 0.000 3.168 305 D HA -0.022 4.616 4.640 -0.004 0.000 0.255 305 D C 0.584 176.892 176.300 0.013 0.000 1.314 305 D CA -0.504 53.503 54.000 0.012 0.000 0.900 305 D CB 1.011 41.814 40.800 0.006 0.000 1.072 305 D HN 0.347 nan 8.370 nan 0.000 0.487 306 Q N 1.360 121.170 119.800 0.016 0.000 1.579 306 Q HA 0.067 4.405 4.340 -0.004 0.000 0.490 306 Q C 0.412 176.413 176.000 0.001 0.000 0.970 306 Q CA 0.959 56.767 55.803 0.008 0.000 0.898 306 Q CB -0.081 28.662 28.738 0.008 0.000 0.936 306 Q HN 0.503 nan 8.270 nan 0.000 0.385 307 L N 1.237 122.457 121.223 -0.006 0.000 3.159 307 L HA -0.171 4.166 4.340 -0.004 0.000 0.681 307 L C -0.768 176.067 176.870 -0.057 0.000 1.292 307 L CA -0.033 54.787 54.840 -0.033 0.000 1.187 307 L CB -2.164 39.897 42.059 0.002 0.000 1.853 307 L HN 0.438 nan 8.230 nan 0.000 0.893 308 T N 0.073 114.583 114.554 -0.073 0.000 2.906 308 T HA -0.010 4.337 4.350 -0.004 0.000 0.320 308 T C 1.462 176.110 174.700 -0.086 0.000 1.088 308 T CA 0.128 62.188 62.100 -0.066 0.000 1.120 308 T CB 1.019 69.850 68.868 -0.060 0.000 1.000 308 T HN 0.447 nan 8.240 nan 0.000 0.550 309 E N 0.557 120.724 120.200 -0.056 0.000 2.204 309 E HA -0.156 4.191 4.350 -0.004 0.000 0.194 309 E C 2.099 178.664 176.600 -0.058 0.000 0.989 309 E CA 0.620 56.991 56.400 -0.048 0.000 0.824 309 E CB 0.076 29.763 29.700 -0.022 0.000 0.756 309 E HN 0.725 nan 8.360 nan 0.000 0.477 310 E N 0.977 121.141 120.200 -0.060 0.000 2.106 310 E HA -0.234 4.113 4.350 -0.004 0.000 0.192 310 E C 1.915 178.446 176.600 -0.114 0.000 0.984 310 E CA 0.955 57.321 56.400 -0.056 0.000 0.806 310 E CB 0.153 29.831 29.700 -0.036 0.000 0.750 310 E HN 0.313 nan 8.360 nan 0.000 0.458 311 Q N 0.102 119.780 119.800 -0.203 0.000 2.083 311 Q HA -0.080 4.257 4.340 -0.004 0.000 0.198 311 Q C 2.366 177.923 176.000 -0.738 0.000 0.969 311 Q CA 1.113 56.647 55.803 -0.448 0.000 0.838 311 Q CB 0.037 28.497 28.738 -0.464 0.000 0.900 311 Q HN 0.392 nan 8.270 nan 0.000 0.436 312 I N 0.678 120.993 120.570 -0.425 0.000 2.264 312 I HA -0.285 3.882 4.170 -0.004 0.000 0.248 312 I C 2.367 178.468 176.117 -0.027 0.000 1.111 312 I CA 0.983 62.160 61.300 -0.205 0.000 1.382 312 I CB -0.419 37.555 38.000 -0.042 0.000 1.060 312 I HN 0.170 nan 8.210 nan 0.000 0.418 313 A N 0.564 123.365 122.820 -0.031 0.000 1.930 313 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 313 A C 2.186 179.823 177.584 0.087 0.000 1.175 313 A CA 1.515 53.583 52.037 0.052 0.000 0.627 313 A CB -0.504 18.513 19.000 0.029 0.000 0.815 313 A HN 0.445 nan 8.150 nan 0.000 0.443 314 E N -0.879 119.329 120.200 0.014 0.000 2.077 314 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 314 E C 1.695 178.453 176.600 0.264 0.000 0.989 314 E CA 1.190 57.665 56.400 0.126 0.000 0.800 314 E CB -0.313 29.457 29.700 0.116 0.000 0.746 314 E HN 0.629 nan 8.360 nan 0.000 0.452 315 F N 1.483 121.480 119.950 0.078 0.000 2.134 315 F HA -0.143 4.381 4.527 -0.005 0.000 0.299 315 F C 2.346 178.382 175.800 0.394 0.000 1.097 315 F CA 1.041 59.144 58.000 0.170 0.000 1.264 315 F CB -0.793 38.273 39.000 0.109 0.000 1.001 315 F HN -0.071 nan 8.300 nan 0.000 0.479 316 K N 0.502 121.216 120.400 0.523 0.000 2.097 316 K HA -0.221 4.096 4.320 -0.004 0.000 0.206 316 K C 2.082 178.889 176.600 0.344 0.000 1.049 316 K CA 1.593 58.162 56.287 0.471 0.000 0.933 316 K CB -0.194 32.499 32.500 0.322 0.000 0.717 316 K HN 0.247 nan 8.250 nan 0.000 0.442 317 E N -0.311 120.058 120.200 0.282 0.000 2.085 317 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 317 E C 1.728 178.476 176.600 0.247 0.000 0.994 317 E CA 1.182 57.713 56.400 0.218 0.000 0.801 317 E CB -0.107 29.708 29.700 0.192 0.000 0.743 317 E HN 0.463 nan 8.360 nan 0.000 0.453 318 A N 0.333 123.377 122.820 0.375 0.000 1.930 318 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 318 A C 1.969 179.781 177.584 0.380 0.000 1.175 318 A CA 1.066 53.358 52.037 0.425 0.000 0.627 318 A CB -0.816 18.569 19.000 0.641 0.000 0.815 318 A HN 0.495 nan 8.150 nan 0.000 0.443 319 F N 1.521 121.502 119.950 0.052 0.000 2.120 319 F HA -0.199 4.325 4.527 -0.004 0.000 0.300 319 F C 2.369 178.112 175.800 -0.096 0.000 1.095 319 F CA 2.065 59.798 58.000 -0.445 0.000 1.249 319 F CB -0.230 38.480 39.000 -0.483 0.000 0.995 319 F HN 0.189 nan 8.300 nan 0.000 0.480 320 S N 0.383 116.109 115.700 0.043 0.000 2.481 320 S HA -0.091 4.377 4.470 -0.004 0.000 0.231 320 S C 1.790 176.319 174.600 -0.118 0.000 0.996 320 S CA 0.788 58.951 58.200 -0.062 0.000 0.942 320 S CB -0.440 62.781 63.200 0.034 0.000 0.768 320 S HN 0.407 nan 8.310 nan 0.000 0.520 321 L N 0.724 121.882 121.223 -0.108 0.000 2.083 321 L HA 0.020 4.357 4.340 -0.004 0.000 0.209 321 L C 1.572 178.238 176.870 -0.340 0.000 1.083 321 L CA 1.806 56.511 54.840 -0.225 0.000 0.752 321 L CB -0.508 41.383 42.059 -0.280 0.000 0.899 321 L HN 0.208 nan 8.230 nan 0.000 0.433 322 F N -0.575 119.239 119.950 -0.227 0.000 2.149 322 F HA -0.004 4.520 4.527 -0.004 0.000 0.294 322 F C 1.342 176.946 175.800 -0.328 0.000 1.095 322 F CA 0.866 58.712 58.000 -0.257 0.000 1.276 322 F CB -0.609 38.211 39.000 -0.300 0.000 1.023 322 F HN 0.039 nan 8.300 nan 0.000 0.480 323 D N 0.945 121.143 120.400 -0.337 0.000 2.671 323 D HA 0.009 4.646 4.640 -0.004 0.000 0.228 323 D C 0.969 177.161 176.300 -0.181 0.000 1.102 323 D CA 0.283 54.067 54.000 -0.361 0.000 1.044 323 D CB -0.236 40.159 40.800 -0.675 0.000 1.113 323 D HN 0.164 nan 8.370 nan 0.000 0.480 324 K N 0.452 120.781 120.400 -0.119 0.000 2.288 324 K HA -0.084 4.234 4.320 -0.004 0.000 0.201 324 K C 0.945 177.508 176.600 -0.062 0.000 1.048 324 K CA 0.965 57.200 56.287 -0.087 0.000 0.956 324 K CB 0.258 32.712 32.500 -0.078 0.000 0.746 324 K HN 0.370 nan 8.250 nan 0.000 0.461 325 D N -0.498 119.870 120.400 -0.053 0.000 2.339 325 D HA 0.016 4.653 4.640 -0.004 0.000 0.217 325 D C 0.894 177.178 176.300 -0.027 0.000 1.050 325 D CA 0.350 54.330 54.000 -0.034 0.000 0.856 325 D CB -0.018 40.768 40.800 -0.023 0.000 0.922 325 D HN 0.135 nan 8.370 nan 0.000 0.518 326 G N 2.144 110.923 108.800 -0.035 0.000 2.305 326 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.287 326 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.287 326 G C 0.412 175.317 174.900 0.007 0.000 1.036 326 G CA 0.589 45.680 45.100 -0.015 0.000 0.887 326 G HN 0.580 nan 8.290 nan 0.000 0.505 327 D N -0.850 119.562 120.400 0.020 0.000 2.340 327 D HA 0.355 4.992 4.640 -0.004 0.000 0.217 327 D C 1.669 178.018 176.300 0.082 0.000 1.081 327 D CA 0.311 54.333 54.000 0.037 0.000 0.842 327 D CB -0.480 40.337 40.800 0.028 0.000 0.934 327 D HN 1.484 nan 8.370 nan 0.000 0.511 328 G N -0.794 108.099 108.800 0.154 0.000 2.143 328 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.249 328 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.249 328 G C 0.202 175.348 174.900 0.410 0.000 0.981 328 G CA 0.487 45.744 45.100 0.262 0.000 0.665 328 G HN 0.721 nan 8.290 nan 0.000 0.528 329 T N -0.500 114.247 114.554 0.322 0.000 2.923 329 T HA 0.625 4.972 4.350 -0.004 0.000 0.311 329 T C -0.720 174.042 174.700 0.103 0.000 1.183 329 T CA -0.539 61.728 62.100 0.279 0.000 1.020 329 T CB 1.226 70.192 68.868 0.163 0.000 1.165 329 T HN 0.495 nan 8.240 nan 0.000 0.482 330 I N 4.042 124.657 120.570 0.074 0.000 2.339 330 I HA 0.366 4.533 4.170 -0.004 0.000 0.290 330 I C 1.036 177.161 176.117 0.014 0.000 0.994 330 I CA -0.653 60.625 61.300 -0.037 0.000 1.191 330 I CB 1.931 39.865 38.000 -0.110 0.000 1.343 330 I HN 0.715 nan 8.210 nan 0.000 0.458 331 T N 0.014 114.574 114.554 0.009 0.000 2.881 331 T HA 0.179 4.527 4.350 -0.004 0.000 0.278 331 T C 1.407 176.121 174.700 0.024 0.000 0.982 331 T CA -0.063 62.049 62.100 0.021 0.000 0.989 331 T CB 1.392 70.270 68.868 0.017 0.000 1.058 331 T HN 0.738 nan 8.240 nan 0.000 0.529 332 T N -1.132 113.437 114.554 0.026 0.000 2.720 332 T HA -0.206 4.141 4.350 -0.004 0.000 0.268 332 T C 1.792 176.510 174.700 0.031 0.000 1.037 332 T CA 1.502 63.619 62.100 0.029 0.000 1.144 332 T CB -0.561 68.323 68.868 0.026 0.000 0.864 332 T HN 0.752 nan 8.240 nan 0.000 0.444 333 K N 1.237 121.651 120.400 0.023 0.000 2.032 333 K HA -0.185 4.133 4.320 -0.004 0.000 0.209 333 K C 2.417 179.032 176.600 0.026 0.000 1.048 333 K CA 1.829 58.127 56.287 0.020 0.000 0.927 333 K CB -0.185 32.322 32.500 0.011 0.000 0.712 333 K HN 0.558 nan 8.250 nan 0.000 0.441 334 E N 0.341 120.558 120.200 0.028 0.000 2.106 334 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 334 E C 1.994 178.660 176.600 0.110 0.000 0.984 334 E CA 0.946 57.372 56.400 0.042 0.000 0.806 334 E CB -0.082 29.630 29.700 0.020 0.000 0.750 334 E HN 0.206 nan 8.360 nan 0.000 0.458 335 L N 0.798 122.093 121.223 0.119 0.000 2.017 335 L HA -0.058 4.280 4.340 -0.004 0.000 0.208 335 L C 2.208 179.164 176.870 0.143 0.000 1.073 335 L CA 2.302 57.250 54.840 0.180 0.000 0.745 335 L CB -1.045 41.064 42.059 0.082 0.000 0.894 335 L HN 0.098 nan 8.230 nan 0.000 0.432 336 G N -1.750 107.097 108.800 0.079 0.000 2.469 336 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.219 336 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.219 336 G C 1.440 176.365 174.900 0.041 0.000 1.150 336 G CA 1.354 46.486 45.100 0.054 0.000 0.763 336 G HN 0.453 nan 8.290 nan 0.000 0.561 337 T N 0.700 115.274 114.554 0.032 0.000 2.684 337 T HA -0.137 4.210 4.350 -0.004 0.000 0.267 337 T C 2.517 177.209 174.700 -0.013 0.000 1.036 337 T CA 1.423 63.525 62.100 0.002 0.000 1.148 337 T CB -0.305 68.556 68.868 -0.011 0.000 0.863 337 T HN 0.083 nan 8.240 nan 0.000 0.436 338 V N 1.206 121.120 119.914 -0.000 0.000 2.453 338 V HA -0.106 4.011 4.120 -0.004 0.000 0.247 338 V C 2.443 178.529 176.094 -0.015 0.000 1.048 338 V CA 1.466 63.727 62.300 -0.065 0.000 1.049 338 V CB -0.586 31.123 31.823 -0.191 0.000 0.672 338 V HN 0.480 nan 8.190 nan 0.000 0.457 339 M N -0.718 118.915 119.600 0.056 0.000 2.117 339 M HA -0.163 4.314 4.480 -0.004 0.000 0.262 339 M C 2.454 178.761 176.300 0.013 0.000 1.065 339 M CA 1.827 57.158 55.300 0.051 0.000 1.114 339 M CB -0.482 32.164 32.600 0.076 0.000 1.361 339 M HN 0.175 nan 8.290 nan 0.000 0.408 340 R N -0.331 120.173 120.500 0.007 0.000 2.091 340 R HA -0.088 4.250 4.340 -0.004 0.000 0.238 340 R C 2.262 178.548 176.300 -0.023 0.000 1.136 340 R CA 1.613 57.710 56.100 -0.005 0.000 0.959 340 R CB -0.477 29.820 30.300 -0.005 0.000 0.856 340 R HN 0.290 nan 8.270 nan 0.000 0.437 341 S N 0.901 116.575 115.700 -0.043 0.000 2.442 341 S HA -0.029 4.438 4.470 -0.004 0.000 0.236 341 S C 1.607 176.159 174.600 -0.079 0.000 1.007 341 S CA 0.820 58.976 58.200 -0.073 0.000 0.965 341 S CB 0.015 63.156 63.200 -0.098 0.000 0.773 341 S HN 0.254 nan 8.310 nan 0.000 0.504 342 L N 0.123 121.310 121.223 -0.060 0.000 2.607 342 L HA 0.268 4.606 4.340 -0.004 0.000 0.228 342 L C 1.520 178.370 176.870 -0.033 0.000 1.123 342 L CA 0.325 55.123 54.840 -0.069 0.000 0.890 342 L CB 0.015 42.029 42.059 -0.075 0.000 1.103 342 L HN 0.464 nan 8.230 nan 0.000 0.468 343 G N -0.252 108.543 108.800 -0.010 0.000 2.144 343 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.218 343 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.218 343 G C 0.091 174.992 174.900 0.002 0.000 0.988 343 G CA -0.321 44.783 45.100 0.007 0.000 0.659 343 G HN 0.387 nan 8.290 nan 0.000 0.522 344 Q N -0.899 118.903 119.800 0.002 0.000 2.166 344 Q HA 0.684 5.022 4.340 -0.004 0.000 0.226 344 Q C -0.083 175.923 176.000 0.010 0.000 0.989 344 Q CA -0.803 55.005 55.803 0.009 0.000 0.966 344 Q CB 0.929 29.677 28.738 0.018 0.000 1.173 344 Q HN 0.112 nan 8.270 nan 0.000 0.509 345 N N 0.633 119.340 118.700 0.012 0.000 2.700 345 N HA 0.259 4.996 4.740 -0.004 0.000 0.242 345 N C -2.790 172.728 175.510 0.013 0.000 1.541 345 N CA -1.066 51.991 53.050 0.011 0.000 0.764 345 N CB 0.670 39.161 38.487 0.007 0.000 1.319 345 N HN 0.261 nan 8.380 nan 0.000 0.518 346 P HA 0.206 nan 4.420 nan 0.000 0.275 346 P C 0.229 177.538 177.300 0.016 0.000 1.228 346 P CA -0.171 62.941 63.100 0.019 0.000 0.786 346 P CB 0.521 32.237 31.700 0.026 0.000 0.927 347 T N -1.753 112.809 114.554 0.014 0.000 2.754 347 T HA 0.095 4.442 4.350 -0.004 0.000 0.286 347 T C 1.186 175.896 174.700 0.015 0.000 0.997 347 T CA -0.282 61.826 62.100 0.012 0.000 0.982 347 T CB 0.765 69.639 68.868 0.010 0.000 1.027 347 T HN 0.379 nan 8.240 nan 0.000 0.529 348 E N 0.666 120.874 120.200 0.014 0.000 2.110 348 E HA -0.046 4.302 4.350 -0.004 0.000 0.193 348 E C 2.227 178.838 176.600 0.018 0.000 0.988 348 E CA 1.591 58.001 56.400 0.016 0.000 0.804 348 E CB -0.910 28.799 29.700 0.014 0.000 0.745 348 E HN 0.775 nan 8.360 nan 0.000 0.458 349 A N 0.630 123.460 122.820 0.016 0.000 1.898 349 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 349 A C 2.054 179.648 177.584 0.017 0.000 1.181 349 A CA 1.642 53.688 52.037 0.016 0.000 0.620 349 A CB -0.545 18.463 19.000 0.013 0.000 0.819 349 A HN 0.354 nan 8.150 nan 0.000 0.442 350 E N -0.264 119.945 120.200 0.015 0.000 2.110 350 E HA -0.134 4.213 4.350 -0.004 0.000 0.193 350 E C 1.905 178.517 176.600 0.020 0.000 0.988 350 E CA 1.085 57.494 56.400 0.015 0.000 0.804 350 E CB -0.255 29.453 29.700 0.014 0.000 0.745 350 E HN 0.637 nan 8.360 nan 0.000 0.458 351 L N 0.665 121.902 121.223 0.023 0.000 2.056 351 L HA -0.198 4.140 4.340 -0.004 0.000 0.207 351 L C 2.525 179.412 176.870 0.028 0.000 1.078 351 L CA 1.113 55.969 54.840 0.027 0.000 0.749 351 L CB -0.296 41.780 42.059 0.029 0.000 0.901 351 L HN 0.106 nan 8.230 nan 0.000 0.433 352 Q N -0.155 119.662 119.800 0.029 0.000 2.084 352 Q HA -0.220 4.117 4.340 -0.004 0.000 0.202 352 Q C 1.746 177.771 176.000 0.042 0.000 0.978 352 Q CA 1.587 57.410 55.803 0.034 0.000 0.844 352 Q CB -0.072 28.685 28.738 0.032 0.000 0.898 352 Q HN 0.462 nan 8.270 nan 0.000 0.426 353 D N 0.063 120.484 120.400 0.036 0.000 2.144 353 D HA -0.100 4.537 4.640 -0.004 0.000 0.200 353 D C 1.793 178.117 176.300 0.041 0.000 0.978 353 D CA 1.073 55.098 54.000 0.041 0.000 0.833 353 D CB -0.052 40.762 40.800 0.024 0.000 0.961 353 D HN 0.237 nan 8.370 nan 0.000 0.470 354 M N -0.038 119.578 119.600 0.027 0.000 2.086 354 M HA -0.096 4.381 4.480 -0.004 0.000 0.261 354 M C 2.243 178.555 176.300 0.021 0.000 1.067 354 M CA 1.111 56.421 55.300 0.017 0.000 1.116 354 M CB -0.128 32.479 32.600 0.012 0.000 1.348 354 M HN -0.014 nan 8.290 nan 0.000 0.407 355 I N 0.129 120.717 120.570 0.031 0.000 2.226 355 I HA -0.309 3.858 4.170 -0.004 0.000 0.245 355 I C 2.128 178.288 176.117 0.072 0.000 1.100 355 I CA 1.267 62.592 61.300 0.041 0.000 1.374 355 I CB -0.612 37.414 38.000 0.043 0.000 1.057 355 I HN 0.376 nan 8.210 nan 0.000 0.413 356 N N 1.105 119.860 118.700 0.092 0.000 2.205 356 N HA -0.267 4.470 4.740 -0.004 0.000 0.186 356 N C 1.706 177.362 175.510 0.243 0.000 1.015 356 N CA 1.345 54.486 53.050 0.153 0.000 0.862 356 N CB -0.088 38.488 38.487 0.149 0.000 0.986 356 N HN 0.272 nan 8.380 nan 0.000 0.429 357 E N -0.356 119.930 120.200 0.143 0.000 2.209 357 E HA -0.113 4.234 4.350 -0.004 0.000 0.196 357 E C 1.200 177.779 176.600 -0.034 0.000 0.993 357 E CA 1.332 57.749 56.400 0.028 0.000 0.819 357 E CB 0.044 29.729 29.700 -0.024 0.000 0.745 357 E HN 0.312 nan 8.360 nan 0.000 0.477 358 V N -2.325 117.616 119.914 0.045 0.000 3.330 358 V HA 0.268 4.386 4.120 -0.004 0.000 0.309 358 V C 0.213 176.356 176.094 0.082 0.000 1.481 358 V CA 0.041 62.353 62.300 0.021 0.000 1.068 358 V CB 0.346 32.143 31.823 -0.043 0.000 0.935 358 V HN 0.030 nan 8.190 nan 0.000 0.453 359 D N 1.870 122.352 120.400 0.137 0.000 2.558 359 D HA 0.533 5.171 4.640 -0.004 0.000 0.221 359 D C 1.447 177.815 176.300 0.114 0.000 1.143 359 D CA 0.663 54.730 54.000 0.112 0.000 1.010 359 D CB 1.133 41.995 40.800 0.104 0.000 1.068 359 D HN 0.381 nan 8.370 nan 0.000 0.511 360 A N 3.372 126.247 122.820 0.092 0.000 1.917 360 A HA -0.219 4.098 4.320 -0.004 0.000 0.219 360 A C 1.730 179.355 177.584 0.069 0.000 1.182 360 A CA 1.889 53.973 52.037 0.078 0.000 0.633 360 A CB -0.230 18.799 19.000 0.049 0.000 0.819 360 A HN 0.601 nan 8.150 nan 0.000 0.448 361 D N -2.596 117.839 120.400 0.058 0.000 2.350 361 D HA 0.263 4.900 4.640 -0.004 0.000 0.213 361 D C 1.163 177.474 176.300 0.019 0.000 1.031 361 D CA 0.969 54.997 54.000 0.047 0.000 0.861 361 D CB -0.608 40.210 40.800 0.030 0.000 0.926 361 D HN 0.909 nan 8.370 nan 0.000 0.520 362 G N 1.862 110.684 108.800 0.036 0.000 2.143 362 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.248 362 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.248 362 G C 0.737 175.626 174.900 -0.018 0.000 0.991 362 G CA 0.484 45.594 45.100 0.015 0.000 0.689 362 G HN 0.574 nan 8.290 nan 0.000 0.522 363 N N 0.471 119.169 118.700 -0.002 0.000 2.398 363 N HA 0.338 5.076 4.740 -0.004 0.000 0.188 363 N C 1.703 177.223 175.510 0.016 0.000 1.122 363 N CA 0.980 54.028 53.050 -0.003 0.000 0.866 363 N CB -0.269 38.220 38.487 0.005 0.000 0.970 363 N HN 1.652 nan 8.380 nan 0.000 0.462 364 G N -0.690 108.127 108.800 0.029 0.000 2.176 364 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.253 364 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.253 364 G C 0.073 174.998 174.900 0.042 0.000 0.979 364 G CA 0.744 45.865 45.100 0.035 0.000 0.641 364 G HN 0.911 nan 8.290 nan 0.000 0.530 365 T N -1.829 112.755 114.554 0.051 0.000 2.901 365 T HA 0.726 5.074 4.350 -0.004 0.000 0.293 365 T C -0.142 174.609 174.700 0.085 0.000 1.084 365 T CA -0.906 61.231 62.100 0.062 0.000 1.008 365 T CB 2.214 71.119 68.868 0.062 0.000 1.170 365 T HN 0.573 nan 8.240 nan 0.000 0.509 366 I N 2.685 123.319 120.570 0.106 0.000 2.287 366 I HA 0.233 4.401 4.170 -0.004 0.000 0.290 366 I C 0.170 176.436 176.117 0.247 0.000 1.069 366 I CA -0.699 60.697 61.300 0.159 0.000 1.237 366 I CB 0.263 38.369 38.000 0.177 0.000 1.418 366 I HN 0.601 nan 8.210 nan 0.000 0.481 367 D N 4.301 124.820 120.400 0.199 0.000 2.368 367 D HA -0.064 4.574 4.640 -0.004 0.000 0.240 367 D C 0.935 177.370 176.300 0.226 0.000 1.169 367 D CA -0.040 54.089 54.000 0.214 0.000 0.906 367 D CB 1.200 42.073 40.800 0.122 0.000 1.187 367 D HN 0.365 nan 8.370 nan 0.000 0.435 368 F N 2.655 122.558 119.950 -0.077 0.000 2.091 368 F HA -0.125 4.399 4.527 -0.004 0.000 0.299 368 F C -1.067 174.605 175.800 -0.214 0.000 1.103 368 F CA 1.214 58.904 58.000 -0.517 0.000 1.228 368 F CB -1.307 37.299 39.000 -0.657 0.000 0.984 368 F HN 0.320 nan 8.300 nan 0.000 0.477 369 P HA -0.142 nan 4.420 nan 0.000 0.218 369 P C 1.303 178.496 177.300 -0.179 0.000 1.149 369 P CA 1.881 64.809 63.100 -0.287 0.000 0.817 369 P CB -0.120 31.506 31.700 -0.124 0.000 0.785 370 E N -1.533 118.630 120.200 -0.061 0.000 2.110 370 E HA -0.177 4.170 4.350 -0.004 0.000 0.193 370 E C 1.747 178.335 176.600 -0.020 0.000 0.988 370 E CA 0.797 57.185 56.400 -0.019 0.000 0.804 370 E CB -0.597 29.130 29.700 0.045 0.000 0.745 370 E HN 0.227 nan 8.360 nan 0.000 0.458 371 F N 1.266 121.137 119.950 -0.131 0.000 2.146 371 F HA -0.131 4.394 4.527 -0.004 0.000 0.298 371 F C 1.880 177.531 175.800 -0.249 0.000 1.096 371 F CA 1.092 59.026 58.000 -0.111 0.000 1.275 371 F CB 0.019 39.090 39.000 0.117 0.000 1.008 371 F HN -0.086 nan 8.300 nan 0.000 0.480 372 L N -0.530 120.587 121.223 -0.176 0.000 2.042 372 L HA -0.262 4.076 4.340 -0.004 0.000 0.210 372 L C 2.336 179.049 176.870 -0.262 0.000 1.076 372 L CA 1.882 56.571 54.840 -0.251 0.000 0.749 372 L CB -1.313 40.542 42.059 -0.339 0.000 0.893 372 L HN 0.156 nan 8.230 nan 0.000 0.432 373 T N 0.312 114.733 114.554 -0.221 0.000 2.708 373 T HA -0.237 4.111 4.350 -0.004 0.000 0.266 373 T C 1.849 176.413 174.700 -0.227 0.000 1.037 373 T CA 1.931 63.921 62.100 -0.182 0.000 1.146 373 T CB -0.244 68.544 68.868 -0.134 0.000 0.865 373 T HN 0.453 nan 8.240 nan 0.000 0.435 374 M N 0.074 119.507 119.600 -0.279 0.000 2.175 374 M HA -0.014 4.463 4.480 -0.004 0.000 0.264 374 M C 2.027 178.071 176.300 -0.426 0.000 1.063 374 M CA 1.640 56.751 55.300 -0.315 0.000 1.119 374 M CB -0.446 31.962 32.600 -0.319 0.000 1.377 374 M HN 0.051 nan 8.290 nan 0.000 0.415 375 M N 1.096 120.306 119.600 -0.649 0.000 2.254 375 M HA 0.043 4.520 4.480 -0.004 0.000 0.265 375 M C 2.593 178.530 176.300 -0.606 0.000 1.066 375 M CA 1.605 56.378 55.300 -0.878 0.000 1.123 375 M CB -1.482 30.127 32.600 -1.651 0.000 1.388 375 M HN 0.573 nan 8.290 nan 0.000 0.425 376 A N 0.545 123.150 122.820 -0.358 0.000 1.877 376 A HA -0.220 4.097 4.320 -0.004 0.000 0.216 376 A C 2.312 179.847 177.584 -0.083 0.000 1.186 376 A CA 2.167 54.158 52.037 -0.075 0.000 0.620 376 A CB -0.659 18.323 19.000 -0.030 0.000 0.822 376 A HN 0.396 nan 8.150 nan 0.000 0.443 377 R N 0.126 120.546 120.500 -0.133 0.000 2.083 377 R HA -0.167 4.171 4.340 -0.004 0.000 0.237 377 R C 2.029 178.270 176.300 -0.100 0.000 1.137 377 R CA 2.294 58.328 56.100 -0.111 0.000 0.951 377 R CB -0.469 29.750 30.300 -0.134 0.000 0.851 377 R HN 0.360 nan 8.270 nan 0.000 0.434 378 K N -0.412 119.904 120.400 -0.140 0.000 2.103 378 K HA -0.031 4.286 4.320 -0.004 0.000 0.207 378 K C 1.742 178.323 176.600 -0.032 0.000 1.048 378 K CA 1.702 57.929 56.287 -0.101 0.000 0.930 378 K CB 0.011 32.420 32.500 -0.152 0.000 0.716 378 K HN 0.209 nan 8.250 nan 0.000 0.444 379 M N 0.005 119.601 119.600 -0.007 0.000 2.435 379 M HA 0.026 4.504 4.480 -0.004 0.000 0.265 379 M C 1.961 178.294 176.300 0.054 0.000 1.104 379 M CA 1.049 56.397 55.300 0.080 0.000 1.140 379 M CB -0.461 32.263 32.600 0.207 0.000 1.372 379 M HN 0.156 nan 8.290 nan 0.000 0.456 380 K N 0.588 121.002 120.400 0.024 0.000 2.057 380 K HA -0.110 4.207 4.320 -0.004 0.000 0.206 380 K C -0.130 176.473 176.600 0.005 0.000 1.050 380 K CA 1.150 57.445 56.287 0.013 0.000 0.935 380 K CB 0.237 32.733 32.500 -0.006 0.000 0.715 380 K HN 0.148 nan 8.250 nan 0.000 0.439 381 D N 0.453 120.847 120.400 -0.010 0.000 2.312 381 D HA 0.136 4.773 4.640 -0.004 0.000 0.248 381 D C -0.726 175.576 176.300 0.005 0.000 1.086 381 D CA 0.049 54.041 54.000 -0.014 0.000 0.948 381 D CB 1.734 42.509 40.800 -0.041 0.000 1.162 381 D HN -0.017 nan 8.370 nan 0.000 0.446 382 T N 1.343 115.904 114.554 0.010 0.000 2.829 382 T HA 0.261 4.608 4.350 -0.004 0.000 0.282 382 T C -0.322 174.394 174.700 0.027 0.000 0.990 382 T CA -0.772 61.343 62.100 0.025 0.000 1.028 382 T CB 0.930 69.819 68.868 0.034 0.000 0.951 382 T HN 0.109 nan 8.240 nan 0.000 0.460 383 D N 2.025 122.449 120.400 0.041 0.000 2.339 383 D HA 0.248 4.885 4.640 -0.004 0.000 0.245 383 D C 0.724 177.064 176.300 0.067 0.000 1.115 383 D CA -0.066 53.967 54.000 0.055 0.000 0.917 383 D CB 0.889 41.736 40.800 0.078 0.000 1.192 383 D HN 0.569 nan 8.370 nan 0.000 0.428 384 S N -0.018 115.725 115.700 0.072 0.000 2.614 384 S HA 0.042 4.510 4.470 -0.004 0.000 0.265 384 S C 1.191 175.853 174.600 0.104 0.000 1.303 384 S CA -0.576 57.673 58.200 0.081 0.000 1.000 384 S CB 1.566 64.813 63.200 0.078 0.000 0.935 384 S HN 0.562 nan 8.310 nan 0.000 0.551 385 E N 0.790 121.050 120.200 0.100 0.000 2.097 385 E HA -0.257 4.090 4.350 -0.004 0.000 0.196 385 E C 1.460 178.127 176.600 0.111 0.000 1.000 385 E CA 1.799 58.271 56.400 0.120 0.000 0.804 385 E CB -0.275 29.469 29.700 0.074 0.000 0.740 385 E HN 0.801 nan 8.360 nan 0.000 0.454 386 E N 0.775 121.023 120.200 0.079 0.000 2.085 386 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 386 E C 1.955 178.618 176.600 0.105 0.000 0.994 386 E CA 1.693 58.136 56.400 0.071 0.000 0.801 386 E CB -0.105 29.629 29.700 0.057 0.000 0.743 386 E HN 0.403 nan 8.360 nan 0.000 0.453 387 E N -0.021 120.248 120.200 0.115 0.000 2.110 387 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 387 E C 2.050 178.766 176.600 0.193 0.000 0.988 387 E CA 0.922 57.401 56.400 0.133 0.000 0.804 387 E CB -0.108 29.657 29.700 0.109 0.000 0.745 387 E HN 0.280 nan 8.360 nan 0.000 0.458 388 I N 0.658 121.364 120.570 0.227 0.000 2.252 388 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 388 I C 2.404 178.783 176.117 0.438 0.000 1.102 388 I CA 0.913 62.412 61.300 0.331 0.000 1.385 388 I CB -0.224 37.959 38.000 0.305 0.000 1.064 388 I HN 0.015 nan 8.210 nan 0.000 0.414 389 R N 0.574 121.292 120.500 0.363 0.000 2.096 389 R HA -0.199 4.138 4.340 -0.004 0.000 0.235 389 R C 2.163 178.619 176.300 0.261 0.000 1.127 389 R CA 1.353 57.635 56.100 0.304 0.000 0.968 389 R CB -0.334 29.994 30.300 0.046 0.000 0.861 389 R HN 0.452 nan 8.270 nan 0.000 0.440 390 E N 0.636 120.956 120.200 0.200 0.000 2.077 390 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 390 E C 1.945 178.657 176.600 0.186 0.000 0.989 390 E CA 1.164 57.658 56.400 0.156 0.000 0.800 390 E CB -0.002 29.773 29.700 0.124 0.000 0.746 390 E HN 0.350 nan 8.360 nan 0.000 0.452 391 A N 0.546 123.529 122.820 0.272 0.000 1.902 391 A HA -0.188 4.129 4.320 -0.004 0.000 0.217 391 A C 1.982 179.756 177.584 0.317 0.000 1.181 391 A CA 1.258 53.516 52.037 0.368 0.000 0.623 391 A CB -0.864 18.456 19.000 0.534 0.000 0.818 391 A HN 0.489 nan 8.150 nan 0.000 0.443 392 F N 0.866 120.762 119.950 -0.088 0.000 2.095 392 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 392 F C 2.294 178.010 175.800 -0.140 0.000 1.104 392 F CA 1.838 59.477 58.000 -0.602 0.000 1.232 392 F CB -0.118 38.657 39.000 -0.375 0.000 0.987 392 F HN 0.067 nan 8.300 nan 0.000 0.475 393 R N 0.264 120.746 120.500 -0.030 0.000 2.193 393 R HA -0.083 4.254 4.340 -0.004 0.000 0.229 393 R C 2.279 178.519 176.300 -0.101 0.000 1.110 393 R CA 1.069 57.112 56.100 -0.095 0.000 0.988 393 R CB -1.392 28.914 30.300 0.010 0.000 0.871 393 R HN 0.307 nan 8.270 nan 0.000 0.458 394 V N 0.455 120.334 119.914 -0.058 0.000 2.490 394 V HA -0.226 3.892 4.120 -0.004 0.000 0.250 394 V C 1.823 177.736 176.094 -0.302 0.000 1.061 394 V CA 1.712 63.912 62.300 -0.167 0.000 1.064 394 V CB -0.480 31.221 31.823 -0.204 0.000 0.670 394 V HN 0.110 nan 8.190 nan 0.000 0.461 395 F N -0.500 119.357 119.950 -0.156 0.000 2.243 395 F HA 0.133 4.658 4.527 -0.004 0.000 0.287 395 F C 1.495 177.148 175.800 -0.246 0.000 1.067 395 F CA 0.718 58.629 58.000 -0.148 0.000 1.304 395 F CB -0.186 38.750 39.000 -0.107 0.000 1.087 395 F HN 0.049 nan 8.300 nan 0.000 0.513 396 D N 1.381 121.612 120.400 -0.281 0.000 2.662 396 D HA -0.019 4.618 4.640 -0.004 0.000 0.228 396 D C 1.235 177.428 176.300 -0.178 0.000 1.093 396 D CA 0.198 53.994 54.000 -0.340 0.000 1.075 396 D CB -0.022 40.336 40.800 -0.736 0.000 1.122 396 D HN -0.026 nan 8.370 nan 0.000 0.475 397 K N 1.073 121.400 120.400 -0.121 0.000 2.113 397 K HA -0.181 4.136 4.320 -0.004 0.000 0.208 397 K C 1.183 177.733 176.600 -0.084 0.000 1.047 397 K CA 1.428 57.647 56.287 -0.113 0.000 0.928 397 K CB -0.111 32.293 32.500 -0.159 0.000 0.716 397 K HN 0.508 nan 8.250 nan 0.000 0.446 398 D N -1.398 118.964 120.400 -0.063 0.000 2.350 398 D HA 0.042 4.680 4.640 -0.004 0.000 0.213 398 D C 0.984 177.279 176.300 -0.008 0.000 1.031 398 D CA 0.744 54.725 54.000 -0.032 0.000 0.861 398 D CB 0.041 40.830 40.800 -0.018 0.000 0.926 398 D HN 0.204 nan 8.370 nan 0.000 0.520 399 G N 1.479 110.272 108.800 -0.012 0.000 2.176 399 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.252 399 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.252 399 G C 0.763 175.702 174.900 0.065 0.000 1.024 399 G CA 0.512 45.623 45.100 0.018 0.000 0.755 399 G HN 0.580 nan 8.290 nan 0.000 0.507 400 N N 0.092 118.852 118.700 0.100 0.000 2.398 400 N HA 0.348 5.086 4.740 -0.004 0.000 0.188 400 N C 1.644 177.293 175.510 0.232 0.000 1.122 400 N CA 1.044 54.193 53.050 0.165 0.000 0.866 400 N CB -0.119 38.480 38.487 0.186 0.000 0.970 400 N HN 1.657 nan 8.380 nan 0.000 0.462 401 G N -1.357 107.551 108.800 0.181 0.000 2.163 401 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.213 401 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.213 401 G C -0.844 173.950 174.900 -0.178 0.000 0.991 401 G CA -0.005 45.122 45.100 0.045 0.000 0.653 401 G HN 0.377 nan 8.290 nan 0.000 0.518 402 Y N -0.422 120.035 120.300 0.261 0.000 2.396 402 Y HA 0.582 5.129 4.550 -0.004 0.000 0.332 402 Y C 0.439 176.402 175.900 0.104 0.000 1.034 402 Y CA -1.129 57.102 58.100 0.218 0.000 1.057 402 Y CB 1.358 39.898 38.460 0.134 0.000 1.220 402 Y HN 0.106 nan 8.280 nan 0.000 0.440 403 I N 3.819 124.527 120.570 0.229 0.000 2.322 403 I HA 0.210 4.377 4.170 -0.004 0.000 0.292 403 I C 0.420 176.651 176.117 0.190 0.000 1.060 403 I CA -0.187 61.193 61.300 0.135 0.000 1.309 403 I CB 0.508 38.595 38.000 0.144 0.000 1.415 403 I HN 0.630 nan 8.210 nan 0.000 0.492 404 S N 4.888 120.674 115.700 0.143 0.000 2.669 404 S HA 0.497 4.964 4.470 -0.004 0.000 0.270 404 S C 1.256 175.927 174.600 0.118 0.000 1.225 404 S CA -0.227 58.046 58.200 0.122 0.000 0.991 404 S CB 1.789 65.038 63.200 0.082 0.000 0.987 404 S HN 0.675 nan 8.310 nan 0.000 0.552 405 A N 1.454 124.334 122.820 0.099 0.000 1.908 405 A HA 0.099 4.416 4.320 -0.004 0.000 0.218 405 A C 2.375 180.003 177.584 0.074 0.000 1.181 405 A CA 1.928 54.017 52.037 0.087 0.000 0.627 405 A CB -1.711 17.330 19.000 0.068 0.000 0.818 405 A HN 1.380 nan 8.150 nan 0.000 0.445 406 A N -0.563 122.295 122.820 0.063 0.000 1.972 406 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 406 A C 1.930 179.560 177.584 0.077 0.000 1.169 406 A CA 1.685 53.757 52.037 0.058 0.000 0.635 406 A CB -0.428 18.596 19.000 0.039 0.000 0.810 406 A HN 0.646 nan 8.150 nan 0.000 0.446 407 E N -0.896 119.349 120.200 0.075 0.000 2.046 407 E HA -0.134 4.214 4.350 -0.004 0.000 0.190 407 E C 1.926 178.611 176.600 0.142 0.000 0.982 407 E CA 1.011 57.461 56.400 0.082 0.000 0.800 407 E CB -0.197 29.539 29.700 0.060 0.000 0.756 407 E HN 0.452 nan 8.360 nan 0.000 0.449 408 L N 1.460 122.773 121.223 0.149 0.000 2.046 408 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 408 L C 2.236 179.151 176.870 0.075 0.000 1.077 408 L CA 1.737 56.665 54.840 0.146 0.000 0.747 408 L CB -0.411 41.709 42.059 0.100 0.000 0.896 408 L HN -0.033 nan 8.230 nan 0.000 0.432 409 R N -1.571 118.967 120.500 0.064 0.000 2.091 409 R HA -0.266 4.072 4.340 -0.004 0.000 0.238 409 R C 2.421 178.743 176.300 0.037 0.000 1.136 409 R CA 1.854 57.974 56.100 0.033 0.000 0.959 409 R CB -0.441 29.882 30.300 0.038 0.000 0.856 409 R HN 0.630 nan 8.270 nan 0.000 0.437 410 H N -0.345 118.717 119.070 -0.014 0.000 2.353 410 H HA -0.084 4.469 4.556 -0.004 0.000 0.300 410 H C 1.854 177.153 175.328 -0.049 0.000 1.090 410 H CA 2.097 58.129 56.048 -0.028 0.000 1.327 410 H CB -0.007 29.740 29.762 -0.025 0.000 1.383 410 H HN 0.001 nan 8.280 nan 0.000 0.508 411 V N 0.385 120.320 119.914 0.035 0.000 2.270 411 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 411 V C 2.440 178.463 176.094 -0.119 0.000 1.043 411 V CA 1.783 64.042 62.300 -0.068 0.000 1.014 411 V CB -0.427 31.349 31.823 -0.077 0.000 0.645 411 V HN 0.483 nan 8.190 nan 0.000 0.447 412 M N -0.261 119.292 119.600 -0.078 0.000 2.159 412 M HA -0.140 4.337 4.480 -0.004 0.000 0.263 412 M C 2.251 178.485 176.300 -0.109 0.000 1.063 412 M CA 1.874 57.119 55.300 -0.093 0.000 1.110 412 M CB -1.810 30.735 32.600 -0.091 0.000 1.374 412 M HN 0.382 nan 8.290 nan 0.000 0.411 413 T N 0.756 115.238 114.554 -0.121 0.000 2.746 413 T HA -0.119 4.229 4.350 -0.004 0.000 0.267 413 T C 1.671 176.273 174.700 -0.162 0.000 1.039 413 T CA 1.642 63.665 62.100 -0.129 0.000 1.142 413 T CB -0.425 68.366 68.868 -0.129 0.000 0.866 413 T HN 0.491 nan 8.240 nan 0.000 0.444 414 N N 0.555 119.116 118.700 -0.231 0.000 2.244 414 N HA 0.073 4.810 4.740 -0.004 0.000 0.183 414 N C 1.359 176.774 175.510 -0.159 0.000 1.016 414 N CA 0.526 53.442 53.050 -0.224 0.000 0.866 414 N CB -0.171 38.134 38.487 -0.304 0.000 0.980 414 N HN 0.276 nan 8.380 nan 0.000 0.430 415 L N -0.227 120.907 121.223 -0.149 0.000 2.599 415 L HA 0.130 4.468 4.340 -0.004 0.000 0.230 415 L C 1.250 178.049 176.870 -0.119 0.000 1.141 415 L CA 0.043 54.801 54.840 -0.136 0.000 0.877 415 L CB -0.226 41.753 42.059 -0.132 0.000 1.009 415 L HN 0.274 nan 8.230 nan 0.000 0.447 416 G N -0.322 108.413 108.800 -0.108 0.000 2.162 416 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.260 416 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.260 416 G C 0.159 175.013 174.900 -0.077 0.000 0.976 416 G CA -0.201 44.845 45.100 -0.089 0.000 0.655 416 G HN 0.379 nan 8.290 nan 0.000 0.533 417 E N 1.300 121.451 120.200 -0.081 0.000 2.081 417 E HA 0.151 4.499 4.350 -0.004 0.000 0.270 417 E C 0.469 177.032 176.600 -0.062 0.000 1.180 417 E CA 0.105 56.464 56.400 -0.069 0.000 0.926 417 E CB 0.349 30.004 29.700 -0.074 0.000 1.035 417 E HN 0.451 nan 8.360 nan 0.000 0.418 418 K N 3.805 124.175 120.400 -0.051 0.000 2.245 418 K HA 0.158 4.476 4.320 -0.004 0.000 0.281 418 K C -0.017 176.559 176.600 -0.039 0.000 1.079 418 K CA 0.227 56.488 56.287 -0.043 0.000 1.000 418 K CB 0.173 32.652 32.500 -0.035 0.000 1.038 418 K HN 0.262 nan 8.250 nan 0.000 0.430 419 L N 2.752 123.950 121.223 -0.042 0.000 2.362 419 L HA 0.269 4.607 4.340 -0.004 0.000 0.275 419 L C 0.729 177.582 176.870 -0.028 0.000 0.998 419 L CA -0.974 53.843 54.840 -0.038 0.000 0.820 419 L CB 1.982 44.010 42.059 -0.051 0.000 1.270 419 L HN 0.611 nan 8.230 nan 0.000 0.415 420 T N -2.790 111.752 114.554 -0.020 0.000 2.860 420 T HA 0.053 4.400 4.350 -0.004 0.000 0.299 420 T C 0.695 175.390 174.700 -0.008 0.000 1.045 420 T CA -0.607 61.486 62.100 -0.012 0.000 1.071 420 T CB 1.083 69.946 68.868 -0.007 0.000 0.985 420 T HN 0.472 nan 8.240 nan 0.000 0.537 421 D N -0.145 120.254 120.400 -0.003 0.000 2.218 421 D HA -0.090 4.547 4.640 -0.004 0.000 0.204 421 D C 1.872 178.177 176.300 0.009 0.000 0.976 421 D CA 0.796 54.798 54.000 0.004 0.000 0.853 421 D CB -0.083 40.721 40.800 0.007 0.000 0.939 421 D HN 0.686 nan 8.370 nan 0.000 0.481 422 E N 0.823 121.027 120.200 0.007 0.000 2.107 422 E HA -0.127 4.220 4.350 -0.004 0.000 0.191 422 E C 1.712 178.320 176.600 0.013 0.000 0.982 422 E CA 0.594 57.001 56.400 0.012 0.000 0.809 422 E CB 0.181 29.887 29.700 0.010 0.000 0.756 422 E HN 0.410 nan 8.360 nan 0.000 0.459 423 E N -0.036 120.165 120.200 0.003 0.000 2.051 423 E HA -0.143 4.204 4.350 -0.004 0.000 0.192 423 E C 2.240 178.836 176.600 -0.008 0.000 0.991 423 E CA 1.319 57.717 56.400 -0.003 0.000 0.799 423 E CB 0.067 29.757 29.700 -0.016 0.000 0.748 423 E HN 0.069 nan 8.360 nan 0.000 0.449 424 V N 2.026 121.933 119.914 -0.013 0.000 2.282 424 V HA -0.292 3.825 4.120 -0.004 0.000 0.249 424 V C 1.742 177.853 176.094 0.028 0.000 1.057 424 V CA 2.151 64.443 62.300 -0.014 0.000 1.032 424 V CB -0.544 31.276 31.823 -0.004 0.000 0.645 424 V HN 0.202 nan 8.190 nan 0.000 0.447 425 D N -0.547 119.876 120.400 0.038 0.000 2.158 425 D HA -0.171 4.467 4.640 -0.004 0.000 0.197 425 D C 2.290 178.634 176.300 0.074 0.000 0.995 425 D CA 1.123 55.157 54.000 0.057 0.000 0.846 425 D CB -0.243 40.583 40.800 0.043 0.000 0.941 425 D HN 0.346 nan 8.370 nan 0.000 0.456 426 E N 0.000 120.237 120.200 0.061 0.000 2.106 426 E HA -0.091 4.256 4.350 -0.004 0.000 0.192 426 E C 2.143 178.821 176.600 0.129 0.000 0.984 426 E CA 0.475 56.921 56.400 0.076 0.000 0.806 426 E CB -0.152 29.580 29.700 0.053 0.000 0.750 426 E HN 0.352 nan 8.360 nan 0.000 0.458 427 M N -0.079 119.594 119.600 0.122 0.000 2.065 427 M HA -0.203 4.275 4.480 -0.004 0.000 0.259 427 M C 2.194 178.786 176.300 0.486 0.000 1.069 427 M CA 1.153 56.598 55.300 0.242 0.000 1.110 427 M CB -0.308 32.229 32.600 -0.105 0.000 1.328 427 M HN 0.105 nan 8.290 nan 0.000 0.405 428 I N 0.225 120.985 120.570 0.316 0.000 2.151 428 I HA -0.326 3.841 4.170 -0.004 0.000 0.243 428 I C 2.433 178.677 176.117 0.212 0.000 1.080 428 I CA 1.832 63.315 61.300 0.305 0.000 1.339 428 I CB -1.274 36.843 38.000 0.195 0.000 1.039 428 I HN 0.375 nan 8.210 nan 0.000 0.409 429 R N 0.277 120.871 120.500 0.156 0.000 2.091 429 R HA -0.228 4.110 4.340 -0.004 0.000 0.238 429 R C 2.176 178.527 176.300 0.084 0.000 1.136 429 R CA 1.545 57.706 56.100 0.101 0.000 0.959 429 R CB -0.342 30.005 30.300 0.079 0.000 0.856 429 R HN 0.300 nan 8.270 nan 0.000 0.437 430 E N 0.787 121.059 120.200 0.121 0.000 2.160 430 E HA -0.147 4.201 4.350 -0.004 0.000 0.195 430 E C 1.512 178.093 176.600 -0.032 0.000 0.991 430 E CA 1.738 58.181 56.400 0.072 0.000 0.810 430 E CB -0.024 29.763 29.700 0.146 0.000 0.742 430 E HN 0.351 nan 8.360 nan 0.000 0.466 431 A N -0.028 122.757 122.820 -0.059 0.000 2.095 431 A HA 0.047 4.364 4.320 -0.004 0.000 0.212 431 A C 0.857 178.375 177.584 -0.109 0.000 1.162 431 A CA 0.463 52.356 52.037 -0.240 0.000 0.753 431 A CB -0.115 18.571 19.000 -0.523 0.000 0.840 431 A HN 0.196 nan 8.150 nan 0.000 0.468 432 D N 0.701 121.096 120.400 -0.008 0.000 2.398 432 D HA 0.177 4.814 4.640 -0.004 0.000 0.250 432 D C 0.915 177.220 176.300 0.008 0.000 1.287 432 D CA 0.026 54.041 54.000 0.026 0.000 0.992 432 D CB -0.195 40.643 40.800 0.063 0.000 1.071 432 D HN 0.389 nan 8.370 nan 0.000 0.514 433 I N 1.961 122.526 120.570 -0.008 0.000 2.193 433 I HA -0.228 3.940 4.170 -0.004 0.000 0.240 433 I C 1.705 177.827 176.117 0.008 0.000 1.084 433 I CA 1.048 62.341 61.300 -0.012 0.000 1.365 433 I CB 0.002 37.985 38.000 -0.029 0.000 1.064 433 I HN 0.375 nan 8.210 nan 0.000 0.410 434 D N 0.313 120.728 120.400 0.026 0.000 2.347 434 D HA 0.027 4.664 4.640 -0.004 0.000 0.213 434 D C 1.463 177.783 176.300 0.034 0.000 0.985 434 D CA 0.830 54.849 54.000 0.032 0.000 0.879 434 D CB -0.106 40.722 40.800 0.047 0.000 0.919 434 D HN 0.379 nan 8.370 nan 0.000 0.526 435 G N 1.456 110.279 108.800 0.038 0.000 2.137 435 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.237 435 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.237 435 G C 0.467 175.389 174.900 0.037 0.000 1.002 435 G CA 0.390 45.511 45.100 0.035 0.000 0.702 435 G HN 0.540 nan 8.290 nan 0.000 0.515 436 D N -0.151 120.278 120.400 0.048 0.000 2.328 436 D HA 0.359 4.996 4.640 -0.004 0.000 0.226 436 D C 1.791 178.110 176.300 0.033 0.000 1.066 436 D CA 0.535 54.554 54.000 0.032 0.000 0.861 436 D CB -0.597 40.218 40.800 0.026 0.000 0.912 436 D HN 1.586 nan 8.370 nan 0.000 0.521 437 G N -0.388 108.444 108.800 0.054 0.000 2.148 437 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.254 437 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.254 437 G C 0.031 174.986 174.900 0.090 0.000 0.981 437 G CA 0.393 45.530 45.100 0.062 0.000 0.670 437 G HN 0.527 nan 8.290 nan 0.000 0.528 438 Q N -1.770 118.104 119.800 0.123 0.000 2.615 438 Q HA 0.663 5.001 4.340 -0.004 0.000 0.298 438 Q C -1.044 175.093 176.000 0.229 0.000 1.023 438 Q CA -1.007 54.909 55.803 0.187 0.000 0.768 438 Q CB 2.726 31.592 28.738 0.213 0.000 1.500 438 Q HN 0.264 nan 8.270 nan 0.000 0.441 439 V N 2.749 122.826 119.914 0.272 0.000 2.350 439 V HA 0.251 4.369 4.120 -0.004 0.000 0.285 439 V C -0.404 175.875 176.094 0.308 0.000 1.014 439 V CA -0.859 61.585 62.300 0.240 0.000 0.831 439 V CB 0.844 32.796 31.823 0.215 0.000 1.000 439 V HN 0.747 nan 8.190 nan 0.000 0.433 440 N N 3.313 122.133 118.700 0.200 0.000 2.413 440 N HA 0.126 4.863 4.740 -0.004 0.000 0.266 440 N C 0.924 176.397 175.510 -0.061 0.000 1.238 440 N CA -0.580 52.485 53.050 0.026 0.000 0.972 440 N CB 0.524 38.931 38.487 -0.133 0.000 1.210 440 N HN 0.457 nan 8.380 nan 0.000 0.547 441 Y N 0.108 120.063 120.300 -0.574 0.000 2.081 441 Y HA -0.255 4.293 4.550 -0.005 0.000 0.280 441 Y C 1.677 177.377 175.900 -0.332 0.000 1.163 441 Y CA 2.361 59.911 58.100 -0.917 0.000 1.135 441 Y CB -0.306 37.622 38.460 -0.886 0.000 0.970 441 Y HN 0.682 nan 8.280 nan 0.000 0.498 442 E N 0.281 120.357 120.200 -0.205 0.000 2.118 442 E HA -0.197 4.150 4.350 -0.004 0.000 0.195 442 E C 2.030 178.511 176.600 -0.199 0.000 0.992 442 E CA 1.875 58.158 56.400 -0.194 0.000 0.804 442 E CB -0.231 29.428 29.700 -0.069 0.000 0.741 442 E HN 0.663 nan 8.360 nan 0.000 0.458 443 E N -0.530 119.587 120.200 -0.138 0.000 2.107 443 E HA -0.102 4.246 4.350 -0.004 0.000 0.191 443 E C 1.715 178.188 176.600 -0.210 0.000 0.982 443 E CA 0.527 56.842 56.400 -0.143 0.000 0.809 443 E CB -0.179 29.475 29.700 -0.076 0.000 0.756 443 E HN 0.253 nan 8.360 nan 0.000 0.459 444 F N 1.261 121.027 119.950 -0.306 0.000 2.102 444 F HA -0.246 4.279 4.527 -0.004 0.000 0.298 444 F C 2.076 177.659 175.800 -0.361 0.000 1.105 444 F CA 1.118 58.929 58.000 -0.315 0.000 1.239 444 F CB -0.190 38.771 39.000 -0.065 0.000 0.991 444 F HN -0.206 nan 8.300 nan 0.000 0.474 445 V N 0.640 120.324 119.914 -0.383 0.000 2.324 445 V HA -0.345 3.772 4.120 -0.004 0.000 0.250 445 V C 2.431 178.302 176.094 -0.371 0.000 1.060 445 V CA 2.127 64.171 62.300 -0.426 0.000 1.042 445 V CB -0.776 30.792 31.823 -0.426 0.000 0.650 445 V HN 0.413 nan 8.190 nan 0.000 0.450 446 Q N -1.373 118.235 119.800 -0.320 0.000 2.224 446 Q HA -0.057 4.281 4.340 -0.004 0.000 0.203 446 Q C 2.174 177.981 176.000 -0.323 0.000 0.970 446 Q CA 1.102 56.745 55.803 -0.266 0.000 0.865 446 Q CB -0.318 28.295 28.738 -0.208 0.000 0.922 446 Q HN 0.495 nan 8.270 nan 0.000 0.445 447 M N -0.660 118.662 119.600 -0.464 0.000 2.254 447 M HA -0.010 4.467 4.480 -0.004 0.000 0.265 447 M C 1.721 177.749 176.300 -0.453 0.000 1.066 447 M CA 1.001 55.977 55.300 -0.539 0.000 1.123 447 M CB -0.395 31.666 32.600 -0.898 0.000 1.388 447 M HN 0.182 nan 8.290 nan 0.000 0.425 448 M N -0.177 119.109 119.600 -0.523 0.000 2.447 448 M HA 0.025 4.502 4.480 -0.004 0.000 0.264 448 M C 0.833 176.997 176.300 -0.226 0.000 1.095 448 M CA 0.511 55.566 55.300 -0.409 0.000 1.125 448 M CB -1.127 31.140 32.600 -0.554 0.000 1.389 448 M HN 0.232 nan 8.290 nan 0.000 0.459 449 T N -0.099 114.335 114.554 -0.201 0.000 2.851 449 T HA 0.602 4.949 4.350 -0.004 0.000 0.298 449 T C 0.505 175.159 174.700 -0.076 0.000 0.977 449 T CA -0.621 61.412 62.100 -0.111 0.000 1.126 449 T CB 1.510 70.315 68.868 -0.105 0.000 0.916 449 T HN 0.236 nan 8.240 nan 0.000 0.529 450 A N 0.000 122.807 122.820 -0.022 0.000 2.254 450 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 450 A CA 0.000 52.040 52.037 0.004 0.000 0.836 450 A CB 0.000 19.029 19.000 0.048 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486