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 2rh6_1_A DATA FIRST_RESID 44 DATA SEQUENCE TPHALLLISI DGLRADMLDR GITPNLSHLA REGVRARWMA PSYPSLTFPN DATA SEQUENCE HYTLVTGLRP DHHGIVHNSM RDPTLGGFWL SKSEAVGDAR WWGGEPVWVG DATA SEQUENCE VENTGQHAAT WSWPGSEAAI KGVRPSQWRH YQKGVRLDTR VDAVRGWLAT DATA SEQUENCE DGAQRNRLVT LYFEHVDEAG HDHGPESRQY ADAVRAVDAA IGRLLAGMQR DATA SEQUENCE DGTRARTNII VVSDHGMAEV APGHAISVED IAPPQIATAI TDGQVIGFEP DATA SEQUENCE LPGQQAAAEA SVLGAHDHYD cWRKAELPAR WQYGSHPRIP SLVcQMHEGW DATA SEQUENCE DALFPDKLAK RAQRGTRGSH GYDPALPSMR AVFLAQGPDL AQGKTLPGFD DATA SEQUENCE NVDVYALMSR LLGIPAAPND GNPATLLPAL RM 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 44 T HA 0.000 nan 4.350 nan 0.000 0.228 44 T C 0.000 174.674 174.700 -0.043 0.000 1.109 44 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 44 T CB 0.000 68.877 68.868 0.015 0.000 0.612 45 P HA 0.349 nan 4.420 nan 0.000 0.272 45 P C -0.352 176.937 177.300 -0.018 0.000 1.223 45 P CA -0.428 62.611 63.100 -0.102 0.000 0.784 45 P CB 0.275 31.935 31.700 -0.066 0.000 0.923 46 H N -0.135 118.935 119.070 0.000 0.000 2.964 46 H HA 0.325 4.883 4.556 0.003 0.000 0.328 46 H C 0.571 175.904 175.328 0.009 0.000 1.030 46 H CA -0.727 55.325 56.048 0.006 0.000 1.445 46 H CB 0.520 30.284 29.762 0.003 0.000 1.449 46 H HN 0.507 nan 8.280 nan 0.000 0.581 47 A N 3.203 126.111 122.820 0.148 0.000 2.313 47 A HA 0.350 4.672 4.320 0.003 0.000 0.261 47 A C -0.574 177.057 177.584 0.077 0.000 1.090 47 A CA -0.462 51.630 52.037 0.092 0.000 0.807 47 A CB 0.485 19.537 19.000 0.087 0.000 1.055 47 A HN 0.525 nan 8.150 nan 0.000 0.492 48 L N 1.187 122.448 121.223 0.062 0.000 2.356 48 L HA 0.656 4.997 4.340 0.003 0.000 0.277 48 L C -1.075 175.835 176.870 0.066 0.000 0.996 48 L CA -0.591 54.281 54.840 0.052 0.000 0.822 48 L CB 1.585 43.665 42.059 0.034 0.000 1.256 48 L HN 0.627 nan 8.230 nan 0.000 0.413 49 L N 5.996 127.262 121.223 0.071 0.000 2.287 49 L HA 0.622 4.964 4.340 0.003 0.000 0.287 49 L C -1.492 175.441 176.870 0.105 0.000 1.022 49 L CA -0.301 54.599 54.840 0.100 0.000 0.814 49 L CB 1.396 43.514 42.059 0.097 0.000 1.217 49 L HN 0.703 nan 8.230 nan 0.000 0.420 50 L N 6.927 128.230 121.223 0.134 0.000 2.298 50 L HA 0.630 4.972 4.340 0.003 0.000 0.284 50 L C -1.090 175.963 176.870 0.306 0.000 1.013 50 L CA -0.039 54.899 54.840 0.162 0.000 0.824 50 L CB 1.028 43.115 42.059 0.047 0.000 1.221 50 L HN 0.574 nan 8.230 nan 0.000 0.418 51 I N 3.691 124.454 120.570 0.322 0.000 2.406 51 I HA 0.406 4.577 4.170 0.003 0.000 0.290 51 I C -0.141 176.237 176.117 0.435 0.000 0.999 51 I CA -0.467 61.060 61.300 0.378 0.000 1.124 51 I CB 1.944 40.114 38.000 0.283 0.000 1.289 51 I HN 0.598 nan 8.210 nan 0.000 0.441 52 S N 7.044 123.041 115.700 0.495 0.000 2.449 52 S HA 0.638 5.109 4.470 0.003 0.000 0.310 52 S C -0.582 174.168 174.600 0.250 0.000 1.096 52 S CA -0.551 57.869 58.200 0.366 0.000 1.095 52 S CB 0.647 64.053 63.200 0.342 0.000 1.007 52 S HN 0.455 nan 8.310 nan 0.000 0.474 53 I N 4.261 124.920 120.570 0.149 0.000 2.347 53 I HA 0.224 4.396 4.170 0.003 0.000 0.283 53 I C 0.193 176.297 176.117 -0.022 0.000 1.058 53 I CA -0.646 60.689 61.300 0.059 0.000 1.202 53 I CB 0.893 38.888 38.000 -0.007 0.000 1.386 53 I HN 0.575 nan 8.210 nan 0.000 0.475 54 D N 5.391 125.759 120.400 -0.054 0.000 2.531 54 D HA -0.003 4.638 4.640 0.003 0.000 0.239 54 D C 1.267 177.501 176.300 -0.111 0.000 1.144 54 D CA 1.656 55.642 54.000 -0.023 0.000 0.869 54 D CB 1.024 41.892 40.800 0.113 0.000 1.160 54 D HN 0.909 nan 8.370 nan 0.000 0.484 55 G N 3.087 111.679 108.800 -0.348 0.000 2.155 55 G HA2 -0.293 3.669 3.960 0.003 0.000 0.257 55 G HA3 -0.293 3.669 3.960 0.003 0.000 0.257 55 G C 0.405 175.320 174.900 0.024 0.000 0.983 55 G CA 0.349 45.331 45.100 -0.196 0.000 0.676 55 G HN 0.543 nan 8.290 nan 0.000 0.528 56 L N 1.356 122.562 121.223 -0.029 0.000 2.456 56 L HA 0.556 4.898 4.340 0.003 0.000 0.277 56 L C 1.031 177.958 176.870 0.095 0.000 1.124 56 L CA -0.416 54.456 54.840 0.054 0.000 0.880 56 L CB 0.318 42.370 42.059 -0.011 0.000 1.192 56 L HN 0.334 nan 8.230 nan 0.000 0.463 57 R N 3.544 124.153 120.500 0.181 0.000 2.539 57 R HA 0.341 4.683 4.340 0.003 0.000 0.275 57 R C 1.242 177.611 176.300 0.114 0.000 1.077 57 R CA 0.501 56.676 56.100 0.125 0.000 1.097 57 R CB 1.148 31.507 30.300 0.098 0.000 1.018 57 R HN 0.871 nan 8.270 nan 0.000 0.483 58 A N 2.764 125.650 122.820 0.109 0.000 1.978 58 A HA -0.200 4.122 4.320 0.003 0.000 0.220 58 A C 1.321 178.983 177.584 0.129 0.000 1.170 58 A CA 1.846 53.969 52.037 0.143 0.000 0.636 58 A CB -0.439 18.687 19.000 0.211 0.000 0.810 58 A HN 0.938 nan 8.150 nan 0.000 0.448 59 D N -0.985 119.477 120.400 0.102 0.000 2.363 59 D HA -0.078 4.564 4.640 0.003 0.000 0.220 59 D C 1.404 177.755 176.300 0.084 0.000 0.994 59 D CA 0.416 54.469 54.000 0.088 0.000 0.890 59 D CB -0.408 40.428 40.800 0.061 0.000 0.906 59 D HN 0.326 nan 8.370 nan 0.000 0.530 60 M N 0.150 119.809 119.600 0.098 0.000 2.619 60 M HA 0.110 4.592 4.480 0.003 0.000 0.251 60 M C 1.750 178.091 176.300 0.067 0.000 1.106 60 M CA 0.378 55.739 55.300 0.103 0.000 1.086 60 M CB -0.372 32.323 32.600 0.158 0.000 1.465 60 M HN 0.118 nan 8.290 nan 0.000 0.506 61 L N -0.411 120.850 121.223 0.063 0.000 2.552 61 L HA -0.089 4.253 4.340 0.003 0.000 0.227 61 L C 0.519 177.416 176.870 0.044 0.000 1.146 61 L CA 0.491 55.359 54.840 0.046 0.000 0.858 61 L CB -0.264 41.826 42.059 0.052 0.000 0.969 61 L HN 0.168 nan 8.230 nan 0.000 0.451 62 D N -0.322 120.109 120.400 0.051 0.000 2.538 62 D HA 0.132 4.774 4.640 0.003 0.000 0.231 62 D C 1.156 177.480 176.300 0.039 0.000 1.229 62 D CA 0.085 54.112 54.000 0.046 0.000 0.828 62 D CB 0.539 41.372 40.800 0.054 0.000 1.035 62 D HN 0.226 nan 8.370 nan 0.000 0.495 63 R N -0.361 120.161 120.500 0.036 0.000 2.508 63 R HA 0.246 4.588 4.340 0.003 0.000 0.300 63 R C 0.932 177.245 176.300 0.021 0.000 0.970 63 R CA 0.067 56.186 56.100 0.031 0.000 1.102 63 R CB 1.173 31.498 30.300 0.041 0.000 1.246 63 R HN 0.058 nan 8.270 nan 0.000 0.539 64 G N 2.556 111.367 108.800 0.017 0.000 2.160 64 G HA2 -0.258 3.704 3.960 0.003 0.000 0.251 64 G HA3 -0.258 3.704 3.960 0.003 0.000 0.251 64 G C 0.573 175.473 174.900 0.000 0.000 1.008 64 G CA 0.663 45.768 45.100 0.009 0.000 0.724 64 G HN 0.538 nan 8.290 nan 0.000 0.514 65 I N -2.521 118.049 120.570 -0.001 0.000 4.081 65 I HA 0.421 4.592 4.170 0.003 0.000 0.333 65 I C 0.802 176.900 176.117 -0.032 0.000 1.413 65 I CA 0.500 61.791 61.300 -0.015 0.000 1.110 65 I CB 0.645 38.640 38.000 -0.008 0.000 1.082 65 I HN 0.178 nan 8.210 nan 0.000 0.402 66 T N -1.681 112.860 114.554 -0.023 0.000 3.585 66 T HA 0.427 4.779 4.350 0.003 0.000 0.252 66 T C -1.831 172.859 174.700 -0.017 0.000 1.382 66 T CA -1.380 60.700 62.100 -0.033 0.000 1.584 66 T CB 0.433 69.285 68.868 -0.026 0.000 0.892 66 T HN -0.004 nan 8.240 nan 0.000 0.671 67 P HA -0.130 nan 4.420 nan 0.000 0.215 67 P C 1.266 178.574 177.300 0.013 0.000 1.153 67 P CA 1.194 64.290 63.100 -0.008 0.000 0.853 67 P CB 0.201 31.883 31.700 -0.029 0.000 0.788 68 N N -0.116 118.581 118.700 -0.006 0.000 2.135 68 N HA -0.038 4.704 4.740 0.003 0.000 0.186 68 N C 2.067 177.599 175.510 0.036 0.000 1.027 68 N CA 0.986 54.046 53.050 0.017 0.000 0.849 68 N CB -0.649 37.826 38.487 -0.020 0.000 1.002 68 N HN 0.213 nan 8.380 nan 0.000 0.425 69 L N 0.858 122.081 121.223 0.001 0.000 2.093 69 L HA -0.070 4.272 4.340 0.003 0.000 0.208 69 L C 2.371 179.246 176.870 0.009 0.000 1.085 69 L CA 0.739 55.576 54.840 -0.005 0.000 0.755 69 L CB -0.374 41.670 42.059 -0.025 0.000 0.904 69 L HN 0.059 nan 8.230 nan 0.000 0.435 70 S N -1.251 114.464 115.700 0.025 0.000 2.368 70 S HA -0.253 4.219 4.470 0.003 0.000 0.225 70 S C 1.928 176.561 174.600 0.055 0.000 1.030 70 S CA 1.428 59.649 58.200 0.035 0.000 0.999 70 S CB -0.377 62.846 63.200 0.039 0.000 0.844 70 S HN 0.503 nan 8.310 nan 0.000 0.459 71 H N 1.082 120.142 119.070 -0.018 0.000 2.326 71 H HA 0.045 4.603 4.556 0.003 0.000 0.301 71 H C 1.990 177.307 175.328 -0.018 0.000 1.081 71 H CA 1.328 57.366 56.048 -0.017 0.000 1.334 71 H CB -0.574 29.177 29.762 -0.019 0.000 1.385 71 H HN 0.196 nan 8.280 nan 0.000 0.504 72 L N 0.480 121.668 121.223 -0.057 0.000 2.013 72 L HA -0.152 4.189 4.340 0.003 0.000 0.212 72 L C 2.477 179.273 176.870 -0.123 0.000 1.073 72 L CA 2.089 56.865 54.840 -0.107 0.000 0.753 72 L CB -1.315 40.720 42.059 -0.041 0.000 0.890 72 L HN 0.423 nan 8.230 nan 0.000 0.432 73 A N -0.831 121.941 122.820 -0.080 0.000 1.902 73 A HA -0.208 4.113 4.320 0.003 0.000 0.217 73 A C 2.411 179.952 177.584 -0.071 0.000 1.181 73 A CA 1.688 53.688 52.037 -0.062 0.000 0.623 73 A CB -0.510 18.475 19.000 -0.025 0.000 0.818 73 A HN 0.483 nan 8.150 nan 0.000 0.443 74 R N -0.352 120.092 120.500 -0.092 0.000 2.096 74 R HA -0.125 4.216 4.340 0.003 0.000 0.235 74 R C 2.047 178.270 176.300 -0.129 0.000 1.127 74 R CA 1.556 57.602 56.100 -0.091 0.000 0.968 74 R CB -0.309 29.945 30.300 -0.076 0.000 0.861 74 R HN 0.684 nan 8.270 nan 0.000 0.440 75 E N -0.514 119.555 120.200 -0.218 0.000 2.150 75 E HA -0.076 4.275 4.350 0.003 0.000 0.193 75 E C 1.340 177.874 176.600 -0.110 0.000 0.985 75 E CA 1.003 57.288 56.400 -0.190 0.000 0.814 75 E CB 0.102 29.650 29.700 -0.254 0.000 0.752 75 E HN 0.401 nan 8.360 nan 0.000 0.466 76 G N 0.255 108.998 108.800 -0.096 0.000 3.414 76 G HA2 0.410 4.371 3.960 0.003 0.000 0.196 76 G HA3 0.410 4.371 3.960 0.003 0.000 0.196 76 G C -0.915 173.962 174.900 -0.038 0.000 1.486 76 G CA -0.178 44.883 45.100 -0.063 0.000 0.811 76 G HN 0.089 nan 8.290 nan 0.000 0.704 77 V N 0.283 120.180 119.914 -0.028 0.000 2.709 77 V HA 0.823 4.945 4.120 0.003 0.000 0.308 77 V C -1.117 174.994 176.094 0.030 0.000 1.062 77 V CA -0.951 61.359 62.300 0.017 0.000 0.901 77 V CB 1.844 33.700 31.823 0.056 0.000 1.003 77 V HN 0.702 nan 8.190 nan 0.000 0.425 78 R N 4.949 125.491 120.500 0.070 0.000 2.575 78 R HA 0.821 5.163 4.340 0.003 0.000 0.293 78 R C -0.614 175.788 176.300 0.170 0.000 0.983 78 R CA -0.127 56.036 56.100 0.106 0.000 0.887 78 R CB 1.950 32.284 30.300 0.057 0.000 1.184 78 R HN 0.961 nan 8.270 nan 0.000 0.445 79 A N 3.292 126.294 122.820 0.304 0.000 2.302 79 A HA 0.320 4.642 4.320 0.003 0.000 0.285 79 A C 0.782 178.429 177.584 0.105 0.000 1.105 79 A CA -0.537 51.638 52.037 0.230 0.000 0.816 79 A CB 0.760 20.034 19.000 0.458 0.000 1.067 79 A HN 1.013 nan 8.150 nan 0.000 0.489 80 R N 0.478 120.945 120.500 -0.055 0.000 2.105 80 R HA -0.087 4.254 4.340 0.003 0.000 0.239 80 R C 0.116 176.487 176.300 0.118 0.000 1.135 80 R CA 2.007 58.083 56.100 -0.040 0.000 0.967 80 R CB -0.146 30.037 30.300 -0.195 0.000 0.861 80 R HN 0.873 nan 8.270 nan 0.000 0.442 81 W N -2.799 118.568 121.300 0.112 0.000 2.929 81 W HA 0.411 5.072 4.660 0.003 0.000 0.363 81 W C -1.763 174.729 176.519 -0.045 0.000 1.168 81 W CA -1.048 56.330 57.345 0.054 0.000 1.163 81 W CB 0.479 29.957 29.460 0.030 0.000 1.455 81 W HN -0.234 nan 8.180 nan 0.000 0.568 82 M N 2.539 122.306 119.600 0.277 0.000 2.267 82 M HA 0.615 5.097 4.480 0.003 0.000 0.289 82 M C -0.909 175.462 176.300 0.119 0.000 1.043 82 M CA -0.225 54.991 55.300 -0.140 0.000 0.928 82 M CB 1.900 34.309 32.600 -0.319 0.000 1.613 82 M HN 0.569 nan 8.290 nan 0.000 0.450 83 A N 7.072 129.981 122.820 0.148 0.000 2.366 83 A HA 0.754 5.076 4.320 0.003 0.000 0.272 83 A C -2.662 174.954 177.584 0.052 0.000 1.135 83 A CA -1.299 50.818 52.037 0.134 0.000 0.804 83 A CB -0.218 18.898 19.000 0.193 0.000 1.064 83 A HN 0.552 nan 8.150 nan 0.000 0.499 84 P HA 0.195 nan 4.420 nan 0.000 0.274 84 P C -0.139 177.193 177.300 0.054 0.000 1.256 84 P CA -0.181 62.949 63.100 0.050 0.000 0.795 84 P CB 0.704 32.435 31.700 0.052 0.000 1.038 85 S N -0.642 115.091 115.700 0.054 0.000 2.672 85 S HA 0.279 4.751 4.470 0.003 0.000 0.276 85 S C -0.495 174.094 174.600 -0.018 0.000 1.207 85 S CA -0.230 58.005 58.200 0.059 0.000 1.002 85 S CB 0.106 63.355 63.200 0.082 0.000 0.998 85 S HN 0.357 nan 8.310 nan 0.000 0.542 86 Y N 4.202 124.411 120.300 -0.152 0.000 2.335 86 Y HA 0.317 4.868 4.550 0.003 0.000 0.331 86 Y C -2.181 173.455 175.900 -0.440 0.000 1.094 86 Y CA -1.692 56.177 58.100 -0.384 0.000 1.253 86 Y CB 0.645 38.812 38.460 -0.488 0.000 1.203 86 Y HN 0.359 nan 8.280 nan 0.000 0.508 87 P HA 0.099 nan 4.420 nan 0.000 0.281 87 P C -0.881 176.035 177.300 -0.639 0.000 1.249 87 P CA -0.550 61.772 63.100 -1.297 0.000 0.810 87 P CB 1.218 32.246 31.700 -1.121 0.000 1.008 88 S N 1.888 117.236 115.700 -0.587 0.000 4.069 88 S HA 0.290 4.762 4.470 0.003 0.000 0.192 88 S C 0.309 174.805 174.600 -0.174 0.000 1.441 88 S CA -0.410 57.632 58.200 -0.263 0.000 0.994 88 S CB -1.356 61.725 63.200 -0.197 0.000 1.456 88 S HN 0.282 nan 8.310 nan 0.000 0.458 89 L N 0.146 121.297 121.223 -0.121 0.000 2.286 89 L HA 0.469 4.811 4.340 0.003 0.000 0.265 89 L C 1.486 178.498 176.870 0.236 0.000 1.012 89 L CA -1.018 53.831 54.840 0.016 0.000 0.818 89 L CB 1.153 43.097 42.059 -0.192 0.000 1.337 89 L HN 0.174 nan 8.230 nan 0.000 0.438 90 T N -0.249 114.529 114.554 0.373 0.000 2.701 90 T HA -0.098 4.254 4.350 0.003 0.000 0.263 90 T C 1.494 176.523 174.700 0.549 0.000 1.040 90 T CA 1.607 64.014 62.100 0.510 0.000 1.147 90 T CB -0.180 68.990 68.868 0.504 0.000 0.865 90 T HN 0.304 nan 8.240 nan 0.000 0.426 91 F N 1.467 121.540 119.950 0.205 0.000 2.113 91 F HA 0.100 4.629 4.527 0.003 0.000 0.297 91 F C -0.681 175.287 175.800 0.280 0.000 1.103 91 F CA 0.268 58.402 58.000 0.225 0.000 1.248 91 F CB -1.711 37.407 39.000 0.197 0.000 0.999 91 F HN 0.147 nan 8.300 nan 0.000 0.475 92 P HA -0.174 nan 4.420 nan 0.000 0.215 92 P C 1.353 178.890 177.300 0.395 0.000 1.157 92 P CA 1.753 65.086 63.100 0.389 0.000 0.874 92 P CB -0.023 31.800 31.700 0.204 0.000 0.790 93 N N -1.876 116.993 118.700 0.282 0.000 2.250 93 N HA -0.109 4.633 4.740 0.003 0.000 0.181 93 N C 1.716 177.351 175.510 0.209 0.000 1.017 93 N CA 0.962 54.140 53.050 0.214 0.000 0.866 93 N CB -0.577 37.983 38.487 0.122 0.000 0.985 93 N HN 0.311 nan 8.380 nan 0.000 0.429 94 H N -0.893 118.297 119.070 0.200 0.000 2.387 94 H HA -0.094 4.464 4.556 0.003 0.000 0.299 94 H C 1.517 177.145 175.328 0.500 0.000 1.090 94 H CA 1.370 57.538 56.048 0.201 0.000 1.332 94 H CB -0.047 29.552 29.762 -0.271 0.000 1.386 94 H HN 0.219 nan 8.280 nan 0.000 0.516 95 Y N 0.806 121.303 120.300 0.330 0.000 2.263 95 Y HA -0.174 4.378 4.550 0.003 0.000 0.292 95 Y C 2.409 178.372 175.900 0.105 0.000 1.130 95 Y CA 1.385 59.591 58.100 0.177 0.000 1.179 95 Y CB -0.405 38.028 38.460 -0.045 0.000 0.998 95 Y HN 0.091 nan 8.280 nan 0.000 0.532 96 T N 1.007 115.707 114.554 0.245 0.000 2.720 96 T HA -0.225 4.127 4.350 0.003 0.000 0.268 96 T C 2.110 176.900 174.700 0.151 0.000 1.037 96 T CA 1.821 64.072 62.100 0.250 0.000 1.144 96 T CB -0.587 68.467 68.868 0.311 0.000 0.864 96 T HN 0.274 nan 8.240 nan 0.000 0.444 97 L N 1.150 122.517 121.223 0.240 0.000 2.042 97 L HA -0.104 4.238 4.340 0.003 0.000 0.210 97 L C 2.586 179.573 176.870 0.195 0.000 1.076 97 L CA 1.213 56.217 54.840 0.273 0.000 0.749 97 L CB -0.586 41.734 42.059 0.433 0.000 0.893 97 L HN 0.282 nan 8.230 nan 0.000 0.432 98 V N -5.085 114.889 119.914 0.100 0.000 3.541 98 V HA 0.020 4.142 4.120 0.003 0.000 0.267 98 V C 1.858 177.845 176.094 -0.178 0.000 1.213 98 V CA 1.168 63.413 62.300 -0.093 0.000 1.149 98 V CB -0.477 31.147 31.823 -0.333 0.000 0.822 98 V HN 0.555 nan 8.190 nan 0.000 0.462 99 T N -4.271 110.090 114.554 -0.322 0.000 2.969 99 T HA 0.423 4.775 4.350 0.003 0.000 0.250 99 T C 1.744 176.023 174.700 -0.702 0.000 1.021 99 T CA 0.887 62.643 62.100 -0.574 0.000 1.003 99 T CB 0.485 68.992 68.868 -0.602 0.000 1.040 99 T HN 1.450 nan 8.240 nan 0.000 0.492 100 G N 1.626 110.260 108.800 -0.277 0.000 2.155 100 G HA2 -0.206 3.756 3.960 0.003 0.000 0.257 100 G HA3 -0.206 3.756 3.960 0.003 0.000 0.257 100 G C -0.130 174.738 174.900 -0.052 0.000 0.983 100 G CA 0.428 45.453 45.100 -0.125 0.000 0.676 100 G HN 0.651 nan 8.290 nan 0.000 0.528 101 L N 0.534 121.756 121.223 -0.003 0.000 2.325 101 L HA 0.616 4.958 4.340 0.003 0.000 0.278 101 L C 0.939 177.898 176.870 0.148 0.000 1.023 101 L CA -1.411 53.498 54.840 0.116 0.000 0.811 101 L CB 1.134 43.290 42.059 0.162 0.000 1.249 101 L HN -0.033 nan 8.230 nan 0.000 0.431 102 R N 2.303 122.839 120.500 0.059 0.000 2.643 102 R HA 0.096 4.438 4.340 0.003 0.000 0.270 102 R C -1.663 174.429 176.300 -0.347 0.000 1.061 102 R CA -1.693 54.364 56.100 -0.071 0.000 1.107 102 R CB 0.181 30.404 30.300 -0.128 0.000 0.999 102 R HN 0.320 nan 8.270 nan 0.000 0.460 103 P HA -0.175 nan 4.420 nan 0.000 0.217 103 P C 0.694 177.792 177.300 -0.337 0.000 1.151 103 P CA 1.289 63.990 63.100 -0.666 0.000 0.849 103 P CB 0.186 31.854 31.700 -0.052 0.000 0.787 104 D N -2.176 118.147 120.400 -0.128 0.000 2.265 104 D HA -0.166 4.476 4.640 0.003 0.000 0.208 104 D C 1.555 177.865 176.300 0.017 0.000 0.977 104 D CA 1.244 55.182 54.000 -0.103 0.000 0.871 104 D CB -0.269 40.437 40.800 -0.157 0.000 0.925 104 D HN 0.384 nan 8.370 nan 0.000 0.485 105 H N -2.550 116.518 119.070 -0.003 0.000 2.439 105 H HA 0.096 4.654 4.556 0.003 0.000 0.299 105 H C 1.730 177.139 175.328 0.136 0.000 1.033 105 H CA 0.708 56.800 56.048 0.074 0.000 1.348 105 H CB 0.108 29.894 29.762 0.040 0.000 1.449 105 H HN 0.387 nan 8.280 nan 0.000 0.544 106 H N -0.947 118.277 119.070 0.256 0.000 2.548 106 H HA 0.169 4.726 4.556 0.003 0.000 0.268 106 H C 1.439 176.870 175.328 0.172 0.000 0.975 106 H CA 0.580 56.779 56.048 0.253 0.000 1.195 106 H CB 0.446 30.396 29.762 0.314 0.000 1.397 106 H HN 0.506 nan 8.280 nan 0.000 0.572 107 G N 1.775 110.641 108.800 0.109 0.000 2.217 107 G HA2 -0.243 3.719 3.960 0.003 0.000 0.246 107 G HA3 -0.243 3.719 3.960 0.003 0.000 0.246 107 G C 0.280 175.053 174.900 -0.211 0.000 0.990 107 G CA 0.182 45.096 45.100 -0.309 0.000 0.627 107 G HN 0.343 nan 8.290 nan 0.000 0.522 108 I N 3.281 123.926 120.570 0.124 0.000 2.213 108 I HA 0.219 4.391 4.170 0.003 0.000 0.295 108 I C 1.944 178.119 176.117 0.097 0.000 1.172 108 I CA 0.223 61.474 61.300 -0.080 0.000 1.443 108 I CB 0.098 37.994 38.000 -0.172 0.000 1.491 108 I HN 0.288 nan 8.210 nan 0.000 0.652 109 V N 1.263 121.170 119.914 -0.011 0.000 3.541 109 V HA 0.210 4.331 4.120 0.003 0.000 0.267 109 V C 0.729 176.979 176.094 0.260 0.000 1.213 109 V CA 0.854 63.246 62.300 0.154 0.000 1.149 109 V CB -0.541 31.325 31.823 0.072 0.000 0.822 109 V HN 0.704 nan 8.190 nan 0.000 0.462 110 H N -0.456 118.640 119.070 0.042 0.000 2.967 110 H HA 0.352 4.909 4.556 0.003 0.000 0.318 110 H C 0.144 175.488 175.328 0.026 0.000 1.375 110 H CA -0.244 55.822 56.048 0.031 0.000 1.132 110 H CB 1.638 31.422 29.762 0.038 0.000 1.848 110 H HN -0.070 nan 8.280 nan 0.000 0.524 111 N N 0.085 118.941 118.700 0.261 0.000 2.244 111 N HA -0.100 4.641 4.740 0.003 0.000 0.183 111 N C 0.189 175.860 175.510 0.269 0.000 1.016 111 N CA 0.879 54.054 53.050 0.209 0.000 0.866 111 N CB 0.216 38.759 38.487 0.093 0.000 0.980 111 N HN 0.246 nan 8.380 nan 0.000 0.430 112 S N -0.089 115.805 115.700 0.322 0.000 2.519 112 S HA 0.671 5.143 4.470 0.003 0.000 0.309 112 S C -0.743 173.902 174.600 0.075 0.000 1.100 112 S CA -0.614 57.700 58.200 0.189 0.000 1.059 112 S CB 0.646 63.884 63.200 0.064 0.000 1.008 112 S HN -0.020 nan 8.310 nan 0.000 0.478 113 M N 3.367 123.044 119.600 0.128 0.000 2.618 113 M HA 0.568 5.050 4.480 0.003 0.000 0.281 113 M C -0.875 175.548 176.300 0.205 0.000 1.267 113 M CA -0.736 54.621 55.300 0.096 0.000 0.845 113 M CB 2.667 35.267 32.600 0.000 0.000 1.732 113 M HN 0.471 nan 8.290 nan 0.000 0.461 114 R N 0.475 121.119 120.500 0.239 0.000 2.686 114 R HA 0.546 4.888 4.340 0.003 0.000 0.286 114 R C -1.603 174.874 176.300 0.295 0.000 0.969 114 R CA -0.825 55.447 56.100 0.287 0.000 0.898 114 R CB 2.137 32.544 30.300 0.178 0.000 1.183 114 R HN 0.606 nan 8.270 nan 0.000 0.456 115 D N 2.512 123.077 120.400 0.275 0.000 2.879 115 D HA 0.242 4.884 4.640 0.003 0.000 0.236 115 D C -2.017 174.301 176.300 0.031 0.000 1.171 115 D CA -2.083 51.962 54.000 0.074 0.000 0.868 115 D CB 2.665 43.325 40.800 -0.234 0.000 1.598 115 D HN 0.097 nan 8.370 nan 0.000 0.497 116 P HA -0.084 nan 4.420 nan 0.000 0.216 116 P C 1.091 178.382 177.300 -0.015 0.000 1.153 116 P CA 1.413 64.515 63.100 0.003 0.000 0.858 116 P CB 0.400 32.094 31.700 -0.009 0.000 0.789 117 T N -1.017 113.500 114.554 -0.061 0.000 2.953 117 T HA 0.111 4.463 4.350 0.003 0.000 0.247 117 T C 1.648 176.300 174.700 -0.079 0.000 1.029 117 T CA 0.719 62.776 62.100 -0.072 0.000 1.144 117 T CB -0.563 68.244 68.868 -0.102 0.000 0.870 117 T HN 0.024 nan 8.240 nan 0.000 0.446 118 L N 0.491 121.614 121.223 -0.166 0.000 2.418 118 L HA 0.292 4.634 4.340 0.003 0.000 0.218 118 L C 1.754 178.699 176.870 0.125 0.000 1.125 118 L CA 0.247 54.995 54.840 -0.154 0.000 0.835 118 L CB -0.871 40.775 42.059 -0.689 0.000 0.953 118 L HN 0.512 nan 8.230 nan 0.000 0.454 119 G N 0.021 108.912 108.800 0.150 0.000 2.488 119 G HA2 -0.206 3.756 3.960 0.003 0.000 0.237 119 G HA3 -0.206 3.756 3.960 0.003 0.000 0.237 119 G C 0.161 175.298 174.900 0.395 0.000 1.209 119 G CA -0.485 44.752 45.100 0.229 0.000 0.929 119 G HN 0.452 nan 8.290 nan 0.000 0.578 120 G N -0.723 108.258 108.800 0.302 0.000 2.425 120 G HA2 0.725 4.687 3.960 0.003 0.000 0.302 120 G HA3 0.725 4.687 3.960 0.003 0.000 0.302 120 G C -1.101 173.816 174.900 0.029 0.000 1.159 120 G CA 0.247 45.509 45.100 0.271 0.000 0.865 120 G HN 1.422 nan 8.290 nan 0.000 0.515 121 F N 2.126 121.901 119.950 -0.292 0.000 2.557 121 F HA 0.681 5.210 4.527 0.003 0.000 0.316 121 F C -1.162 174.452 175.800 -0.310 0.000 1.141 121 F CA -1.122 56.433 58.000 -0.741 0.000 0.922 121 F CB 1.442 39.520 39.000 -1.536 0.000 1.194 121 F HN 0.726 nan 8.300 nan 0.000 0.443 122 W N 4.890 125.836 121.300 -0.591 0.000 2.988 122 W HA 0.499 5.162 4.660 0.004 0.000 0.355 122 W C -0.972 175.139 176.519 -0.680 0.000 1.233 122 W CA -1.076 55.997 57.345 -0.453 0.000 1.176 122 W CB 0.390 29.705 29.460 -0.240 0.000 1.477 122 W HN 0.430 nan 8.180 nan 0.000 0.582 123 L N 1.711 122.761 121.223 -0.287 0.000 2.083 123 L HA -0.148 4.194 4.340 0.003 0.000 0.209 123 L C 2.204 178.894 176.870 -0.300 0.000 1.083 123 L CA 2.067 56.589 54.840 -0.529 0.000 0.752 123 L CB -0.825 40.941 42.059 -0.488 0.000 0.899 123 L HN 0.699 nan 8.230 nan 0.000 0.433 124 S N -1.400 114.261 115.700 -0.064 0.000 2.593 124 S HA -0.042 4.430 4.470 0.003 0.000 0.217 124 S C 0.959 175.458 174.600 -0.168 0.000 0.966 124 S CA -0.161 58.032 58.200 -0.012 0.000 0.914 124 S CB -0.172 63.112 63.200 0.139 0.000 0.776 124 S HN 0.233 nan 8.310 nan 0.000 0.523 125 K N 2.080 122.129 120.400 -0.585 0.000 2.150 125 K HA 0.351 4.673 4.320 0.003 0.000 0.261 125 K C 0.537 176.841 176.600 -0.494 0.000 1.127 125 K CA -0.154 55.687 56.287 -0.742 0.000 0.989 125 K CB -0.053 31.537 32.500 -1.517 0.000 1.475 125 K HN 0.128 nan 8.250 nan 0.000 0.391 126 S N 2.273 117.824 115.700 -0.248 0.000 2.374 126 S HA -0.179 4.292 4.470 0.003 0.000 0.227 126 S C 1.530 176.084 174.600 -0.076 0.000 1.037 126 S CA 1.717 59.852 58.200 -0.108 0.000 1.024 126 S CB -0.055 63.123 63.200 -0.036 0.000 0.861 126 S HN 0.816 nan 8.310 nan 0.000 0.456 127 E N 1.184 121.326 120.200 -0.097 0.000 2.427 127 E HA 0.069 4.421 4.350 0.003 0.000 0.196 127 E C 1.726 178.330 176.600 0.007 0.000 1.028 127 E CA 0.826 57.215 56.400 -0.019 0.000 0.864 127 E CB -0.126 29.570 29.700 -0.007 0.000 0.813 127 E HN 0.463 nan 8.360 nan 0.000 0.514 128 A N 1.386 124.124 122.820 -0.138 0.000 1.861 128 A HA 0.049 4.371 4.320 0.003 0.000 0.212 128 A C 2.459 180.000 177.584 -0.072 0.000 1.199 128 A CA 0.886 52.858 52.037 -0.109 0.000 0.613 128 A CB -0.600 18.097 19.000 -0.506 0.000 0.846 128 A HN 0.128 nan 8.150 nan 0.000 0.446 129 V N 0.247 119.981 119.914 -0.300 0.000 2.469 129 V HA -0.172 3.950 4.120 0.003 0.000 0.251 129 V C 2.500 178.803 176.094 0.349 0.000 1.064 129 V CA 1.899 64.235 62.300 0.061 0.000 1.066 129 V CB -1.121 30.669 31.823 -0.054 0.000 0.667 129 V HN 0.615 nan 8.190 nan 0.000 0.461 130 G N -0.868 108.031 108.800 0.166 0.000 2.985 130 G HA2 -0.063 3.898 3.960 0.003 0.000 0.209 130 G HA3 -0.063 3.898 3.960 0.003 0.000 0.209 130 G C 0.306 175.308 174.900 0.171 0.000 1.165 130 G CA 0.059 45.220 45.100 0.102 0.000 0.776 130 G HN 0.468 nan 8.290 nan 0.000 0.541 131 D N 0.757 121.371 120.400 0.357 0.000 2.396 131 D HA 0.473 5.115 4.640 0.003 0.000 0.225 131 D C 1.482 178.096 176.300 0.524 0.000 1.121 131 D CA -0.206 54.022 54.000 0.381 0.000 0.853 131 D CB 1.357 42.417 40.800 0.434 0.000 1.043 131 D HN -0.017 nan 8.370 nan 0.000 0.500 132 A N 4.876 127.896 122.820 0.333 0.000 2.084 132 A HA -0.206 4.116 4.320 0.003 0.000 0.221 132 A C 1.996 179.798 177.584 0.364 0.000 1.161 132 A CA 1.118 53.368 52.037 0.355 0.000 0.653 132 A CB -0.228 18.869 19.000 0.161 0.000 0.802 132 A HN 0.655 nan 8.150 nan 0.000 0.457 133 R N -1.999 118.630 120.500 0.216 0.000 2.237 133 R HA -0.165 4.177 4.340 0.003 0.000 0.219 133 R C 1.610 177.874 176.300 -0.060 0.000 1.080 133 R CA 1.292 57.414 56.100 0.036 0.000 0.995 133 R CB -0.265 29.979 30.300 -0.093 0.000 0.875 133 R HN 0.796 nan 8.270 nan 0.000 0.462 134 W N -0.484 120.827 121.300 0.018 0.000 2.467 134 W HA -0.066 4.596 4.660 0.003 0.000 0.275 134 W C 0.041 176.332 176.519 -0.380 0.000 1.239 134 W CA 0.007 57.176 57.345 -0.293 0.000 1.266 134 W CB 0.024 29.130 29.460 -0.590 0.000 1.112 134 W HN -0.007 nan 8.180 nan 0.000 0.576 135 W N 1.173 122.556 121.300 0.138 0.000 2.291 135 W HA 0.556 5.218 4.660 0.003 0.000 0.312 135 W C 0.632 177.239 176.519 0.148 0.000 1.061 135 W CA -0.971 56.376 57.345 0.004 0.000 1.296 135 W CB 0.213 29.588 29.460 -0.142 0.000 1.223 135 W HN -0.273 nan 8.180 nan 0.000 0.421 136 G N 1.368 110.423 108.800 0.425 0.000 2.547 136 G HA2 0.585 4.547 3.960 0.003 0.000 0.291 136 G HA3 0.585 4.547 3.960 0.003 0.000 0.291 136 G C 0.525 175.631 174.900 0.343 0.000 1.211 136 G CA 0.127 45.434 45.100 0.345 0.000 0.950 136 G HN 0.968 nan 8.290 nan 0.000 0.504 137 G N -0.782 108.122 108.800 0.174 0.000 2.645 137 G HA2 -0.146 3.816 3.960 0.003 0.000 0.246 137 G HA3 -0.146 3.816 3.960 0.003 0.000 0.246 137 G C -0.053 174.847 174.900 -0.001 0.000 1.322 137 G CA 0.428 45.556 45.100 0.047 0.000 0.898 137 G HN 0.976 nan 8.290 nan 0.000 0.573 138 E N 0.939 121.060 120.200 -0.132 0.000 2.325 138 E HA 0.479 4.831 4.350 0.003 0.000 0.248 138 E C -2.473 173.941 176.600 -0.310 0.000 0.912 138 E CA -2.052 54.250 56.400 -0.163 0.000 0.782 138 E CB 1.895 31.535 29.700 -0.101 0.000 1.264 138 E HN 0.389 nan 8.360 nan 0.000 0.417 139 P HA -0.030 nan 4.420 nan 0.000 0.274 139 P C 1.283 178.189 177.300 -0.657 0.000 1.231 139 P CA -0.254 62.366 63.100 -0.800 0.000 0.790 139 P CB 1.133 31.919 31.700 -1.523 0.000 0.951 140 V N -0.659 118.997 119.914 -0.431 0.000 2.453 140 V HA -0.256 3.866 4.120 0.003 0.000 0.252 140 V C 2.058 178.057 176.094 -0.158 0.000 1.068 140 V CA 1.962 64.146 62.300 -0.195 0.000 1.070 140 V CB -2.258 29.482 31.823 -0.138 0.000 0.664 140 V HN 0.726 nan 8.190 nan 0.000 0.461 141 W N 0.557 121.804 121.300 -0.089 0.000 2.402 141 W HA 0.069 4.730 4.660 0.002 0.000 0.286 141 W C 1.949 178.434 176.519 -0.056 0.000 1.221 141 W CA 1.075 58.368 57.345 -0.086 0.000 1.257 141 W CB -1.532 27.860 29.460 -0.114 0.000 1.120 141 W HN 0.074 nan 8.180 nan 0.000 0.551 142 V N 2.444 122.258 119.914 -0.167 0.000 2.307 142 V HA -0.174 3.948 4.120 0.003 0.000 0.245 142 V C 2.661 178.738 176.094 -0.028 0.000 1.045 142 V CA 2.281 64.553 62.300 -0.047 0.000 1.024 142 V CB -1.600 30.140 31.823 -0.140 0.000 0.651 142 V HN 0.459 nan 8.190 nan 0.000 0.449 143 G N -0.121 108.640 108.800 -0.065 0.000 2.446 143 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 143 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 143 G C 1.684 176.571 174.900 -0.022 0.000 1.168 143 G CA 1.356 46.435 45.100 -0.034 0.000 0.771 143 G HN 0.373 nan 8.290 nan 0.000 0.551 144 V N 0.721 120.628 119.914 -0.011 0.000 2.261 144 V HA -0.139 3.983 4.120 0.003 0.000 0.246 144 V C 2.818 178.908 176.094 -0.007 0.000 1.047 144 V CA 2.047 64.343 62.300 -0.007 0.000 1.015 144 V CB -0.359 31.476 31.823 0.020 0.000 0.642 144 V HN 0.326 nan 8.190 nan 0.000 0.446 145 E N 0.322 120.544 120.200 0.037 0.000 2.153 145 E HA -0.180 4.172 4.350 0.003 0.000 0.194 145 E C 1.921 178.529 176.600 0.013 0.000 0.988 145 E CA 0.962 57.389 56.400 0.045 0.000 0.811 145 E CB -0.449 29.314 29.700 0.105 0.000 0.746 145 E HN 0.556 nan 8.360 nan 0.000 0.466 146 N N 0.422 119.127 118.700 0.008 0.000 2.550 146 N HA -0.073 4.669 4.740 0.003 0.000 0.186 146 N C 1.497 176.998 175.510 -0.016 0.000 1.110 146 N CA 1.131 54.181 53.050 0.000 0.000 0.912 146 N CB -0.100 38.387 38.487 0.001 0.000 0.968 146 N HN 0.257 nan 8.380 nan 0.000 0.448 147 T N -4.132 110.402 114.554 -0.032 0.000 3.086 147 T HA 0.326 4.678 4.350 0.003 0.000 0.250 147 T C 1.310 175.969 174.700 -0.067 0.000 1.074 147 T CA 0.418 62.491 62.100 -0.045 0.000 0.988 147 T CB 0.279 69.118 68.868 -0.049 0.000 0.988 147 T HN 0.199 nan 8.240 nan 0.000 0.530 148 G N 0.861 109.611 108.800 -0.083 0.000 2.176 148 G HA2 -0.232 3.730 3.960 0.003 0.000 0.253 148 G HA3 -0.232 3.730 3.960 0.003 0.000 0.253 148 G C -0.077 174.639 174.900 -0.308 0.000 0.979 148 G CA 0.151 45.173 45.100 -0.130 0.000 0.641 148 G HN 0.668 nan 8.290 nan 0.000 0.530 149 Q N -0.344 119.282 119.800 -0.290 0.000 2.171 149 Q HA 0.664 5.005 4.340 0.003 0.000 0.217 149 Q C -0.258 175.449 176.000 -0.488 0.000 0.995 149 Q CA -0.737 54.827 55.803 -0.398 0.000 0.979 149 Q CB 0.889 29.526 28.738 -0.168 0.000 1.152 149 Q HN 0.519 nan 8.270 nan 0.000 0.525 150 H N -1.132 117.940 119.070 0.003 0.000 2.690 150 H HA 0.673 5.231 4.556 0.002 0.000 0.368 150 H C -1.209 174.109 175.328 -0.017 0.000 1.150 150 H CA -0.778 55.265 56.048 -0.009 0.000 1.174 150 H CB 1.868 31.617 29.762 -0.023 0.000 1.684 150 H HN 0.711 nan 8.280 nan 0.000 0.538 151 A N 1.114 123.997 122.820 0.105 0.000 2.365 151 A HA 0.771 5.093 4.320 0.003 0.000 0.318 151 A C -0.809 176.694 177.584 -0.135 0.000 1.091 151 A CA -0.478 51.569 52.037 0.017 0.000 0.763 151 A CB 1.203 20.257 19.000 0.089 0.000 1.248 151 A HN 0.758 nan 8.150 nan 0.000 0.442 152 A N 1.621 124.300 122.820 -0.234 0.000 2.335 152 A HA 0.780 5.102 4.320 0.003 0.000 0.304 152 A C -0.135 177.187 177.584 -0.435 0.000 1.118 152 A CA -0.066 51.615 52.037 -0.594 0.000 0.757 152 A CB 0.813 19.199 19.000 -1.022 0.000 1.188 152 A HN 1.614 nan 8.150 nan 0.000 0.460 153 T N -0.441 113.853 114.554 -0.434 0.000 2.809 153 T HA 0.446 4.797 4.350 0.003 0.000 0.284 153 T C -0.550 174.235 174.700 0.140 0.000 0.992 153 T CA -0.344 61.687 62.100 -0.115 0.000 0.957 153 T CB 1.062 69.734 68.868 -0.327 0.000 0.942 153 T HN 0.753 nan 8.240 nan 0.000 0.439 154 W N 5.576 127.072 121.300 0.327 0.000 2.226 154 W HA 0.339 5.001 4.660 0.003 0.000 0.379 154 W C 0.548 177.216 176.519 0.248 0.000 0.923 154 W CA 0.103 57.666 57.345 0.363 0.000 1.524 154 W CB -0.595 29.064 29.460 0.332 0.000 1.552 154 W HN 1.360 nan 8.180 nan 0.000 0.337 155 S N 3.157 118.847 115.700 -0.017 0.000 3.787 155 S HA -0.243 4.228 4.470 0.003 0.000 0.321 155 S C -0.237 174.291 174.600 -0.121 0.000 1.119 155 S CA 0.235 58.407 58.200 -0.046 0.000 0.918 155 S CB -2.261 61.004 63.200 0.109 0.000 0.913 155 S HN 0.571 nan 8.310 nan 0.000 0.506 156 W N 2.191 123.345 121.300 -0.242 0.000 2.287 156 W HA 0.439 5.101 4.660 0.003 0.000 0.313 156 W C -2.641 173.638 176.519 -0.400 0.000 1.267 156 W CA -2.119 55.068 57.345 -0.263 0.000 1.201 156 W CB 0.750 30.161 29.460 -0.083 0.000 1.196 156 W HN 0.152 nan 8.180 nan 0.000 0.536 157 P HA 0.004 nan 4.420 nan 0.000 0.258 157 P C 0.585 177.695 177.300 -0.316 0.000 1.172 157 P CA 2.317 64.984 63.100 -0.722 0.000 0.762 157 P CB 0.151 31.163 31.700 -1.145 0.000 0.764 158 G N 2.822 111.135 108.800 -0.812 0.000 2.238 158 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 158 G HA3 -0.290 3.672 3.960 0.003 0.000 0.217 158 G C 1.180 175.696 174.900 -0.641 0.000 0.996 158 G CA 0.351 44.638 45.100 -1.355 0.000 0.632 158 G HN 0.569 nan 8.290 nan 0.000 0.503 159 S N 0.194 115.542 115.700 -0.587 0.000 2.555 159 S HA 0.168 4.640 4.470 0.003 0.000 0.230 159 S C 1.375 175.479 174.600 -0.828 0.000 0.978 159 S CA 1.397 59.065 58.200 -0.885 0.000 0.934 159 S CB -0.028 62.629 63.200 -0.905 0.000 0.766 159 S HN 0.615 nan 8.310 nan 0.000 0.533 160 E N 0.861 120.649 120.200 -0.686 0.000 2.479 160 E HA 0.407 4.758 4.350 0.003 0.000 0.193 160 E C 0.578 176.738 176.600 -0.732 0.000 1.049 160 E CA 0.080 55.999 56.400 -0.802 0.000 0.870 160 E CB 0.479 29.919 29.700 -0.434 0.000 0.944 160 E HN 0.673 nan 8.360 nan 0.000 0.492 161 A N 1.013 123.470 122.820 -0.605 0.000 2.299 161 A HA 0.725 5.047 4.320 0.003 0.000 0.332 161 A C -0.318 177.059 177.584 -0.345 0.000 1.131 161 A CA -0.545 51.264 52.037 -0.380 0.000 0.844 161 A CB 1.081 19.900 19.000 -0.302 0.000 1.251 161 A HN 0.122 nan 8.150 nan 0.000 0.486 162 A N 1.503 124.218 122.820 -0.175 0.000 3.000 162 A HA 0.548 4.870 4.320 0.003 0.000 0.315 162 A C -0.140 177.441 177.584 -0.006 0.000 1.434 162 A CA -0.270 51.709 52.037 -0.096 0.000 1.108 162 A CB -1.002 17.963 19.000 -0.057 0.000 1.171 162 A HN 0.616 nan 8.150 nan 0.000 0.524 163 I N 1.940 122.521 120.570 0.019 0.000 2.556 163 I HA 0.079 4.251 4.170 0.003 0.000 0.284 163 I C 0.454 176.607 176.117 0.060 0.000 1.114 163 I CA -0.322 61.019 61.300 0.070 0.000 1.418 163 I CB 0.652 38.705 38.000 0.088 0.000 1.394 163 I HN 0.516 nan 8.210 nan 0.000 0.552 164 K N 4.864 125.304 120.400 0.067 0.000 3.020 164 K HA -0.252 4.069 4.320 0.003 0.000 0.266 164 K C 0.878 177.500 176.600 0.036 0.000 1.067 164 K CA 0.913 57.227 56.287 0.045 0.000 0.780 164 K CB -2.015 30.502 32.500 0.028 0.000 1.220 164 K HN 1.244 nan 8.250 nan 0.000 0.483 165 G N -1.665 107.158 108.800 0.037 0.000 2.179 165 G HA2 -0.318 3.643 3.960 0.003 0.000 0.260 165 G HA3 -0.318 3.643 3.960 0.003 0.000 0.260 165 G C 0.063 174.979 174.900 0.027 0.000 0.977 165 G CA 0.163 45.281 45.100 0.029 0.000 0.641 165 G HN 0.274 nan 8.290 nan 0.000 0.533 166 V N 2.014 121.948 119.914 0.035 0.000 2.350 166 V HA 0.509 4.631 4.120 0.003 0.000 0.285 166 V C 0.714 176.841 176.094 0.055 0.000 1.014 166 V CA -0.929 61.401 62.300 0.051 0.000 0.831 166 V CB 1.277 33.139 31.823 0.066 0.000 1.000 166 V HN 0.391 nan 8.190 nan 0.000 0.433 167 R N 4.581 125.078 120.500 -0.006 0.000 2.528 167 R HA 0.453 4.795 4.340 0.003 0.000 0.271 167 R C -2.463 173.819 176.300 -0.029 0.000 1.056 167 R CA -1.664 54.359 56.100 -0.128 0.000 1.117 167 R CB 0.652 30.828 30.300 -0.206 0.000 1.085 167 R HN 0.391 nan 8.270 nan 0.000 0.530 168 P HA 0.053 nan 4.420 nan 0.000 0.270 168 P C 0.019 177.366 177.300 0.079 0.000 1.223 168 P CA -0.007 63.050 63.100 -0.072 0.000 0.785 168 P CB 0.650 32.164 31.700 -0.310 0.000 0.923 169 S N -0.716 114.991 115.700 0.012 0.000 2.368 169 S HA -0.089 4.383 4.470 0.003 0.000 0.224 169 S C 0.683 175.210 174.600 -0.120 0.000 1.029 169 S CA 1.239 59.411 58.200 -0.047 0.000 0.988 169 S CB -0.196 62.923 63.200 -0.136 0.000 0.838 169 S HN 0.518 nan 8.310 nan 0.000 0.462 170 Q N 0.323 119.973 119.800 -0.250 0.000 2.353 170 Q HA 0.432 4.774 4.340 0.003 0.000 0.268 170 Q C -0.884 174.925 176.000 -0.318 0.000 1.045 170 Q CA -0.483 55.063 55.803 -0.429 0.000 0.811 170 Q CB 2.289 30.488 28.738 -0.898 0.000 1.305 170 Q HN 0.579 nan 8.270 nan 0.000 0.447 171 W N 1.087 122.176 121.300 -0.352 0.000 2.982 171 W HA 0.626 5.288 4.660 0.002 0.000 0.344 171 W C -1.530 174.828 176.519 -0.269 0.000 1.215 171 W CA -0.821 56.316 57.345 -0.347 0.000 1.182 171 W CB 0.958 30.171 29.460 -0.413 0.000 1.437 171 W HN 0.720 nan 8.180 nan 0.000 0.570 172 R N 0.234 120.716 120.500 -0.030 0.000 2.716 172 R HA 0.390 4.732 4.340 0.003 0.000 0.271 172 R C -1.068 175.189 176.300 -0.072 0.000 1.028 172 R CA -0.985 54.998 56.100 -0.196 0.000 0.883 172 R CB 1.841 31.936 30.300 -0.342 0.000 1.250 172 R HN 0.472 nan 8.270 nan 0.000 0.465 173 H N 1.225 120.309 119.070 0.023 0.000 2.886 173 H HA -0.012 4.546 4.556 0.003 0.000 0.329 173 H C -0.754 174.561 175.328 -0.022 0.000 1.044 173 H CA 0.369 56.451 56.048 0.057 0.000 1.456 173 H CB 0.579 30.372 29.762 0.051 0.000 1.464 173 H HN 0.464 nan 8.280 nan 0.000 0.573 174 Y N 3.255 123.565 120.300 0.016 0.000 2.569 174 Y HA 0.046 4.598 4.550 0.003 0.000 0.332 174 Y C -0.039 175.878 175.900 0.028 0.000 1.120 174 Y CA -0.107 57.978 58.100 -0.026 0.000 1.416 174 Y CB 0.319 38.772 38.460 -0.013 0.000 1.210 174 Y HN 0.563 nan 8.280 nan 0.000 0.528 175 Q N 5.062 124.547 119.800 -0.525 0.000 2.342 175 Q HA 0.346 4.688 4.340 0.003 0.000 0.267 175 Q C -1.050 174.618 176.000 -0.553 0.000 1.038 175 Q CA -0.974 54.604 55.803 -0.375 0.000 0.832 175 Q CB 1.166 29.808 28.738 -0.160 0.000 1.323 175 Q HN 0.509 nan 8.270 nan 0.000 0.448 176 K N 1.069 121.300 120.400 -0.281 0.000 2.414 176 K HA 0.264 4.586 4.320 0.003 0.000 0.272 176 K C 0.534 177.088 176.600 -0.076 0.000 0.993 176 K CA 0.971 57.175 56.287 -0.138 0.000 0.964 176 K CB 0.275 32.774 32.500 -0.002 0.000 0.925 176 K HN 0.941 nan 8.250 nan 0.000 0.487 177 G N 0.734 109.517 108.800 -0.027 0.000 2.221 177 G HA2 -0.234 3.728 3.960 0.003 0.000 0.265 177 G HA3 -0.234 3.728 3.960 0.003 0.000 0.265 177 G C 0.136 175.071 174.900 0.059 0.000 1.041 177 G CA 0.162 45.279 45.100 0.029 0.000 0.807 177 G HN 0.340 nan 8.290 nan 0.000 0.502 178 V N 0.250 120.212 119.914 0.080 0.000 2.715 178 V HA 0.291 4.412 4.120 0.003 0.000 0.299 178 V C 1.488 177.666 176.094 0.140 0.000 1.054 178 V CA -0.215 62.166 62.300 0.134 0.000 1.077 178 V CB 0.941 32.928 31.823 0.273 0.000 0.972 178 V HN 0.521 nan 8.190 nan 0.000 0.484 179 R N 2.881 123.431 120.500 0.083 0.000 2.694 179 R HA 0.229 4.571 4.340 0.003 0.000 0.268 179 R C 1.209 177.512 176.300 0.005 0.000 1.061 179 R CA -0.418 55.713 56.100 0.052 0.000 1.133 179 R CB 0.301 30.608 30.300 0.011 0.000 1.020 179 R HN 0.578 nan 8.270 nan 0.000 0.475 180 L N 1.443 122.664 121.223 -0.004 0.000 2.017 180 L HA -0.250 4.092 4.340 0.003 0.000 0.208 180 L C 2.098 178.917 176.870 -0.086 0.000 1.073 180 L CA 1.525 56.348 54.840 -0.028 0.000 0.745 180 L CB -0.521 41.495 42.059 -0.072 0.000 0.894 180 L HN 0.814 nan 8.230 nan 0.000 0.432 181 D N -1.292 119.056 120.400 -0.087 0.000 2.178 181 D HA -0.166 4.476 4.640 0.003 0.000 0.202 181 D C 1.815 178.018 176.300 -0.162 0.000 0.974 181 D CA 1.699 55.635 54.000 -0.107 0.000 0.841 181 D CB -0.572 40.182 40.800 -0.077 0.000 0.953 181 D HN 0.204 nan 8.370 nan 0.000 0.478 182 T N 1.348 115.807 114.554 -0.160 0.000 2.684 182 T HA -0.190 4.162 4.350 0.003 0.000 0.267 182 T C 2.084 176.529 174.700 -0.425 0.000 1.036 182 T CA 2.147 64.133 62.100 -0.189 0.000 1.148 182 T CB -0.209 68.614 68.868 -0.076 0.000 0.863 182 T HN 0.460 nan 8.240 nan 0.000 0.436 183 R N 0.810 120.897 120.500 -0.688 0.000 2.093 183 R HA 0.085 4.427 4.340 0.003 0.000 0.224 183 R C 2.283 178.105 176.300 -0.797 0.000 1.101 183 R CA 0.842 56.133 56.100 -1.349 0.000 0.979 183 R CB -0.995 28.176 30.300 -1.882 0.000 0.877 183 R HN 0.203 nan 8.270 nan 0.000 0.441 184 V N 2.630 122.269 119.914 -0.459 0.000 2.343 184 V HA -0.223 3.899 4.120 0.003 0.000 0.247 184 V C 1.528 177.469 176.094 -0.255 0.000 1.051 184 V CA 2.239 64.381 62.300 -0.263 0.000 1.036 184 V CB -0.504 31.246 31.823 -0.122 0.000 0.654 184 V HN 0.314 nan 8.190 nan 0.000 0.451 185 D N 0.153 120.399 120.400 -0.258 0.000 2.178 185 D HA -0.058 4.584 4.640 0.003 0.000 0.202 185 D C 2.171 178.289 176.300 -0.303 0.000 0.974 185 D CA 1.417 55.286 54.000 -0.218 0.000 0.841 185 D CB -0.295 40.406 40.800 -0.165 0.000 0.953 185 D HN 0.442 nan 8.370 nan 0.000 0.478 186 A N 0.429 122.984 122.820 -0.441 0.000 1.898 186 A HA -0.109 4.212 4.320 0.003 0.000 0.216 186 A C 2.459 179.460 177.584 -0.972 0.000 1.181 186 A CA 1.003 52.617 52.037 -0.706 0.000 0.620 186 A CB -0.686 17.909 19.000 -0.675 0.000 0.819 186 A HN 0.139 nan 8.150 nan 0.000 0.442 187 V N -0.031 119.510 119.914 -0.621 0.000 2.358 187 V HA -0.224 3.897 4.120 0.003 0.000 0.246 187 V C 2.635 178.690 176.094 -0.066 0.000 1.047 187 V CA 2.164 64.332 62.300 -0.220 0.000 1.035 187 V CB -0.755 31.036 31.823 -0.053 0.000 0.658 187 V HN 0.651 nan 8.190 nan 0.000 0.452 188 R N 0.169 120.596 120.500 -0.122 0.000 2.091 188 R HA -0.172 4.170 4.340 0.003 0.000 0.238 188 R C 2.329 178.608 176.300 -0.035 0.000 1.136 188 R CA 1.925 57.992 56.100 -0.055 0.000 0.959 188 R CB -0.786 29.468 30.300 -0.076 0.000 0.856 188 R HN 0.547 nan 8.270 nan 0.000 0.437 189 G N 0.182 108.910 108.800 -0.120 0.000 2.440 189 G HA2 -0.246 3.716 3.960 0.003 0.000 0.218 189 G HA3 -0.246 3.716 3.960 0.003 0.000 0.218 189 G C 0.888 175.842 174.900 0.091 0.000 1.154 189 G CA 0.637 45.696 45.100 -0.069 0.000 0.767 189 G HN 0.376 nan 8.290 nan 0.000 0.552 190 W N 0.631 121.954 121.300 0.038 0.000 2.402 190 W HA 0.173 4.835 4.660 0.003 0.000 0.286 190 W C 2.421 178.968 176.519 0.046 0.000 1.221 190 W CA 0.148 57.520 57.345 0.046 0.000 1.257 190 W CB -0.911 28.588 29.460 0.064 0.000 1.120 190 W HN 0.174 nan 8.180 nan 0.000 0.551 191 L N -0.151 121.227 121.223 0.260 0.000 2.217 191 L HA -0.055 4.287 4.340 0.003 0.000 0.211 191 L C 2.449 179.392 176.870 0.120 0.000 1.107 191 L CA 1.187 56.126 54.840 0.165 0.000 0.783 191 L CB -0.812 41.320 42.059 0.121 0.000 0.919 191 L HN -0.151 nan 8.230 nan 0.000 0.442 192 A N -0.722 122.163 122.820 0.107 0.000 2.132 192 A HA 0.031 4.353 4.320 0.003 0.000 0.213 192 A C 1.233 178.866 177.584 0.082 0.000 1.154 192 A CA 0.506 52.589 52.037 0.076 0.000 0.753 192 A CB -0.621 18.409 19.000 0.050 0.000 0.826 192 A HN 0.396 nan 8.150 nan 0.000 0.469 193 T N 0.803 115.423 114.554 0.111 0.000 2.940 193 T HA 0.396 4.747 4.350 0.003 0.000 0.309 193 T C -0.202 174.548 174.700 0.084 0.000 1.056 193 T CA 0.075 62.234 62.100 0.100 0.000 1.137 193 T CB 0.796 69.739 68.868 0.125 0.000 0.976 193 T HN 0.475 nan 8.240 nan 0.000 0.547 194 D N 0.631 121.072 120.400 0.067 0.000 2.784 194 D HA 0.686 5.328 4.640 0.003 0.000 0.256 194 D C 0.903 177.238 176.300 0.057 0.000 1.129 194 D CA 0.001 54.037 54.000 0.060 0.000 1.102 194 D CB 0.206 41.034 40.800 0.048 0.000 1.330 194 D HN 1.040 nan 8.370 nan 0.000 0.626 195 G N -0.638 108.193 108.800 0.050 0.000 2.575 195 G HA2 0.002 3.964 3.960 0.003 0.000 0.267 195 G HA3 0.002 3.964 3.960 0.003 0.000 0.267 195 G C 0.965 175.905 174.900 0.068 0.000 1.264 195 G CA 1.578 46.707 45.100 0.048 0.000 0.935 195 G HN 1.315 nan 8.290 nan 0.000 0.568 196 A N -1.370 121.492 122.820 0.071 0.000 2.067 196 A HA 0.172 4.493 4.320 0.003 0.000 0.219 196 A C 1.999 179.688 177.584 0.175 0.000 1.158 196 A CA 2.275 54.382 52.037 0.116 0.000 0.661 196 A CB -0.216 18.842 19.000 0.097 0.000 0.801 196 A HN 0.752 nan 8.150 nan 0.000 0.452 197 Q N -0.086 119.759 119.800 0.076 0.000 2.247 197 Q HA 0.172 4.514 4.340 0.003 0.000 0.234 197 Q C 0.438 176.499 176.000 0.102 0.000 0.899 197 Q CA -0.066 55.742 55.803 0.009 0.000 0.951 197 Q CB -0.162 28.549 28.738 -0.046 0.000 1.057 197 Q HN 0.564 nan 8.270 nan 0.000 0.444 198 R N 1.143 121.749 120.500 0.177 0.000 2.438 198 R HA 0.139 4.480 4.340 0.003 0.000 0.287 198 R C -0.764 175.635 176.300 0.165 0.000 1.077 198 R CA -0.168 56.016 56.100 0.140 0.000 1.034 198 R CB 0.571 30.933 30.300 0.104 0.000 0.993 198 R HN 0.128 nan 8.270 nan 0.000 0.459 199 N N 3.468 122.241 118.700 0.122 0.000 2.469 199 N HA 0.069 4.810 4.740 0.003 0.000 0.253 199 N C 0.315 175.874 175.510 0.081 0.000 0.970 199 N CA -0.279 52.834 53.050 0.103 0.000 0.940 199 N CB 1.809 40.343 38.487 0.077 0.000 1.128 199 N HN 0.535 nan 8.380 nan 0.000 0.503 200 R N 1.916 122.450 120.500 0.057 0.000 2.115 200 R HA 0.079 4.421 4.340 0.003 0.000 0.230 200 R C -0.059 176.269 176.300 0.047 0.000 1.111 200 R CA 1.136 57.260 56.100 0.039 0.000 0.976 200 R CB -0.112 30.191 30.300 0.006 0.000 0.870 200 R HN 0.526 nan 8.270 nan 0.000 0.445 201 L N 0.087 121.340 121.223 0.049 0.000 2.385 201 L HA 0.557 4.898 4.340 0.003 0.000 0.273 201 L C -1.618 175.288 176.870 0.060 0.000 0.990 201 L CA -0.830 54.041 54.840 0.051 0.000 0.821 201 L CB 2.466 44.552 42.059 0.045 0.000 1.279 201 L HN -0.173 nan 8.230 nan 0.000 0.412 202 V N 3.068 123.039 119.914 0.096 0.000 2.638 202 V HA 0.724 4.846 4.120 0.003 0.000 0.306 202 V C -0.170 176.034 176.094 0.183 0.000 1.052 202 V CA -0.215 62.178 62.300 0.155 0.000 0.885 202 V CB 2.150 34.119 31.823 0.243 0.000 0.999 202 V HN 0.894 nan 8.190 nan 0.000 0.424 203 T N 2.704 117.397 114.554 0.231 0.000 2.885 203 T HA 0.871 5.223 4.350 0.003 0.000 0.285 203 T C -1.144 173.827 174.700 0.452 0.000 1.019 203 T CA -0.726 61.556 62.100 0.303 0.000 1.010 203 T CB 1.927 70.946 68.868 0.251 0.000 1.022 203 T HN 0.565 nan 8.240 nan 0.000 0.466 204 L N 2.226 123.725 121.223 0.459 0.000 2.422 204 L HA 0.807 5.149 4.340 0.003 0.000 0.264 204 L C -2.014 175.067 176.870 0.351 0.000 0.984 204 L CA -0.976 54.056 54.840 0.319 0.000 0.819 204 L CB 2.151 44.272 42.059 0.103 0.000 1.330 204 L HN 0.912 nan 8.230 nan 0.000 0.410 205 Y N 3.947 124.272 120.300 0.041 0.000 2.457 205 Y HA 0.740 5.292 4.550 0.003 0.000 0.343 205 Y C -1.999 173.801 175.900 -0.168 0.000 0.994 205 Y CA -1.038 57.094 58.100 0.053 0.000 1.031 205 Y CB 1.663 40.192 38.460 0.115 0.000 1.246 205 Y HN 0.501 nan 8.280 nan 0.000 0.449 206 F N 5.118 124.710 119.950 -0.597 0.000 2.507 206 F HA 0.342 4.871 4.527 0.003 0.000 0.325 206 F C 0.835 176.207 175.800 -0.712 0.000 1.116 206 F CA -0.738 57.031 58.000 -0.385 0.000 0.930 206 F CB 1.935 40.867 39.000 -0.112 0.000 1.146 206 F HN 0.624 nan 8.300 nan 0.000 0.447 207 E N 1.349 121.466 120.200 -0.138 0.000 2.472 207 E HA -0.038 4.314 4.350 0.003 0.000 0.196 207 E C 0.711 177.327 176.600 0.027 0.000 1.033 207 E CA 0.754 57.132 56.400 -0.036 0.000 0.886 207 E CB -0.315 29.514 29.700 0.215 0.000 0.944 207 E HN 0.769 nan 8.360 nan 0.000 0.492 208 H N 1.028 120.135 119.070 0.063 0.000 2.389 208 H HA -0.016 4.541 4.556 0.003 0.000 0.299 208 H C 2.153 177.476 175.328 -0.009 0.000 1.081 208 H CA 1.641 57.717 56.048 0.047 0.000 1.345 208 H CB -0.050 29.720 29.762 0.014 0.000 1.393 208 H HN -0.010 nan 8.280 nan 0.000 0.520 209 V N 0.497 120.431 119.914 0.034 0.000 2.358 209 V HA -0.217 3.904 4.120 0.003 0.000 0.246 209 V C 2.059 178.149 176.094 -0.006 0.000 1.047 209 V CA 2.071 64.272 62.300 -0.165 0.000 1.035 209 V CB -0.387 31.249 31.823 -0.312 0.000 0.658 209 V HN 0.428 nan 8.190 nan 0.000 0.452 210 D N 0.086 120.541 120.400 0.092 0.000 2.097 210 D HA -0.196 4.446 4.640 0.003 0.000 0.195 210 D C 2.168 178.646 176.300 0.298 0.000 0.989 210 D CA 1.575 55.698 54.000 0.206 0.000 0.827 210 D CB -0.027 40.931 40.800 0.263 0.000 0.966 210 D HN 0.541 nan 8.370 nan 0.000 0.456 211 E N -0.142 120.216 120.200 0.265 0.000 2.072 211 E HA -0.144 4.208 4.350 0.003 0.000 0.191 211 E C 2.162 178.908 176.600 0.243 0.000 0.985 211 E CA 0.883 57.446 56.400 0.271 0.000 0.801 211 E CB -0.172 29.626 29.700 0.162 0.000 0.750 211 E HN 0.362 nan 8.360 nan 0.000 0.452 212 A N 1.325 124.275 122.820 0.218 0.000 1.933 212 A HA -0.093 4.229 4.320 0.003 0.000 0.218 212 A C 2.416 180.196 177.584 0.326 0.000 1.175 212 A CA 1.655 53.855 52.037 0.272 0.000 0.628 212 A CB -1.072 18.051 19.000 0.205 0.000 0.814 212 A HN 0.354 nan 8.150 nan 0.000 0.444 213 G N -1.181 107.836 108.800 0.362 0.000 2.421 213 G HA2 -0.261 3.700 3.960 0.003 0.000 0.216 213 G HA3 -0.261 3.700 3.960 0.003 0.000 0.216 213 G C 1.522 176.465 174.900 0.072 0.000 1.171 213 G CA 1.091 46.367 45.100 0.294 0.000 0.775 213 G HN 0.658 nan 8.290 nan 0.000 0.543 214 H N 0.936 120.097 119.070 0.153 0.000 2.321 214 H HA -0.062 4.496 4.556 0.003 0.000 0.300 214 H C 2.228 177.537 175.328 -0.032 0.000 1.087 214 H CA 1.606 57.690 56.048 0.061 0.000 1.319 214 H CB -0.094 29.703 29.762 0.059 0.000 1.379 214 H HN 0.259 nan 8.280 nan 0.000 0.501 215 D N -0.489 119.936 120.400 0.041 0.000 2.224 215 D HA -0.074 4.568 4.640 0.003 0.000 0.205 215 D C 1.383 177.323 176.300 -0.599 0.000 0.965 215 D CA 1.129 54.945 54.000 -0.306 0.000 0.852 215 D CB 0.089 40.637 40.800 -0.421 0.000 0.947 215 D HN 0.584 nan 8.370 nan 0.000 0.494 216 H N -1.917 117.202 119.070 0.082 0.000 3.787 216 H HA 0.389 4.946 4.556 0.003 0.000 0.262 216 H C 0.996 176.333 175.328 0.015 0.000 1.181 216 H CA 0.555 56.632 56.048 0.050 0.000 1.159 216 H CB 1.346 31.147 29.762 0.065 0.000 1.563 216 H HN 0.094 nan 8.280 nan 0.000 0.699 217 G N 2.406 111.253 108.800 0.078 0.000 2.690 217 G HA2 -0.175 3.787 3.960 0.003 0.000 0.686 217 G HA3 -0.175 3.787 3.960 0.003 0.000 0.686 217 G C -2.077 172.742 174.900 -0.135 0.000 1.277 217 G CA -0.317 44.763 45.100 -0.034 0.000 0.799 217 G HN -0.017 nan 8.290 nan 0.000 0.613 218 P HA 0.055 nan 4.420 nan 0.000 0.229 218 P C 0.837 177.859 177.300 -0.462 0.000 1.160 218 P CA 1.103 63.711 63.100 -0.820 0.000 0.777 218 P CB 0.315 31.610 31.700 -0.675 0.000 0.814 219 E N 0.133 120.215 120.200 -0.197 0.000 2.463 219 E HA 0.066 4.418 4.350 0.003 0.000 0.193 219 E C 0.847 177.439 176.600 -0.013 0.000 1.041 219 E CA 0.111 56.462 56.400 -0.083 0.000 0.879 219 E CB -0.062 29.597 29.700 -0.068 0.000 0.997 219 E HN 0.321 nan 8.360 nan 0.000 0.478 220 S N 0.885 116.596 115.700 0.019 0.000 2.603 220 S HA 0.192 4.664 4.470 0.003 0.000 0.268 220 S C 1.213 175.856 174.600 0.071 0.000 1.317 220 S CA -0.621 57.613 58.200 0.056 0.000 1.012 220 S CB 1.725 64.989 63.200 0.106 0.000 0.926 220 S HN 0.139 nan 8.310 nan 0.000 0.539 221 R N 1.197 121.711 120.500 0.023 0.000 2.152 221 R HA -0.075 4.267 4.340 0.003 0.000 0.232 221 R C 1.740 178.049 176.300 0.014 0.000 1.117 221 R CA 1.489 57.596 56.100 0.013 0.000 0.981 221 R CB -0.914 29.375 30.300 -0.017 0.000 0.870 221 R HN 0.660 nan 8.270 nan 0.000 0.451 222 Q N -0.227 119.569 119.800 -0.008 0.000 2.079 222 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 222 Q C 1.752 177.813 176.000 0.101 0.000 0.974 222 Q CA 1.799 57.600 55.803 -0.004 0.000 0.840 222 Q CB -0.493 28.175 28.738 -0.116 0.000 0.898 222 Q HN 0.536 nan 8.270 nan 0.000 0.430 223 Y N 0.460 120.782 120.300 0.037 0.000 2.181 223 Y HA -0.221 4.331 4.550 0.003 0.000 0.288 223 Y C 2.118 178.026 175.900 0.012 0.000 1.146 223 Y CA 1.436 59.561 58.100 0.042 0.000 1.164 223 Y CB -0.318 38.166 38.460 0.041 0.000 0.982 223 Y HN 0.117 nan 8.280 nan 0.000 0.515 224 A N -0.042 122.873 122.820 0.160 0.000 1.930 224 A HA -0.176 4.146 4.320 0.003 0.000 0.217 224 A C 1.892 179.457 177.584 -0.031 0.000 1.175 224 A CA 1.895 53.968 52.037 0.060 0.000 0.627 224 A CB -0.760 18.285 19.000 0.075 0.000 0.815 224 A HN 0.520 nan 8.150 nan 0.000 0.443 225 D N 0.194 120.580 120.400 -0.024 0.000 2.117 225 D HA -0.066 4.576 4.640 0.003 0.000 0.197 225 D C 2.231 178.481 176.300 -0.083 0.000 0.987 225 D CA 1.523 55.495 54.000 -0.047 0.000 0.829 225 D CB -0.417 40.364 40.800 -0.031 0.000 0.961 225 D HN 0.423 nan 8.370 nan 0.000 0.460 226 A N 0.596 123.358 122.820 -0.096 0.000 1.902 226 A HA -0.130 4.192 4.320 0.003 0.000 0.217 226 A C 2.552 180.005 177.584 -0.219 0.000 1.181 226 A CA 1.223 53.180 52.037 -0.133 0.000 0.623 226 A CB -0.765 18.170 19.000 -0.108 0.000 0.818 226 A HN 0.136 nan 8.150 nan 0.000 0.443 227 V N 0.164 119.919 119.914 -0.265 0.000 2.255 227 V HA -0.305 3.817 4.120 0.003 0.000 0.247 227 V C 2.650 178.626 176.094 -0.196 0.000 1.051 227 V CA 2.333 64.481 62.300 -0.254 0.000 1.018 227 V CB -0.859 30.835 31.823 -0.215 0.000 0.641 227 V HN 0.523 nan 8.190 nan 0.000 0.445 228 R N -0.107 120.306 120.500 -0.146 0.000 2.091 228 R HA -0.183 4.159 4.340 0.003 0.000 0.238 228 R C 2.410 178.615 176.300 -0.158 0.000 1.136 228 R CA 1.613 57.638 56.100 -0.125 0.000 0.959 228 R CB -0.614 29.633 30.300 -0.088 0.000 0.856 228 R HN 0.567 nan 8.270 nan 0.000 0.437 229 A N 0.468 123.180 122.820 -0.180 0.000 1.873 229 A HA -0.091 4.231 4.320 0.003 0.000 0.215 229 A C 2.357 179.752 177.584 -0.315 0.000 1.186 229 A CA 1.232 53.143 52.037 -0.210 0.000 0.616 229 A CB -0.454 18.429 19.000 -0.195 0.000 0.823 229 A HN 0.116 nan 8.150 nan 0.000 0.442 230 V N 0.479 120.142 119.914 -0.418 0.000 2.358 230 V HA -0.270 3.852 4.120 0.003 0.000 0.246 230 V C 2.293 178.068 176.094 -0.531 0.000 1.047 230 V CA 2.487 64.371 62.300 -0.693 0.000 1.035 230 V CB -0.846 30.504 31.823 -0.787 0.000 0.658 230 V HN 0.773 nan 8.190 nan 0.000 0.452 231 D N 0.153 120.353 120.400 -0.335 0.000 2.123 231 D HA -0.187 4.455 4.640 0.003 0.000 0.196 231 D C 2.086 178.279 176.300 -0.177 0.000 0.992 231 D CA 1.540 55.408 54.000 -0.220 0.000 0.833 231 D CB -0.120 40.591 40.800 -0.148 0.000 0.954 231 D HN 0.401 nan 8.370 nan 0.000 0.455 232 A N 0.313 123.029 122.820 -0.174 0.000 1.930 232 A HA 0.086 4.408 4.320 0.003 0.000 0.217 232 A C 2.358 179.865 177.584 -0.127 0.000 1.175 232 A CA 1.815 53.774 52.037 -0.129 0.000 0.627 232 A CB -1.000 17.929 19.000 -0.118 0.000 0.815 232 A HN 0.340 nan 8.150 nan 0.000 0.443 233 A N 0.062 122.777 122.820 -0.175 0.000 1.902 233 A HA -0.100 4.222 4.320 0.003 0.000 0.217 233 A C 2.094 179.636 177.584 -0.070 0.000 1.181 233 A CA 1.561 53.523 52.037 -0.126 0.000 0.623 233 A CB -0.607 18.304 19.000 -0.149 0.000 0.818 233 A HN 0.499 nan 8.150 nan 0.000 0.443 234 I N -0.355 120.148 120.570 -0.112 0.000 2.315 234 I HA -0.181 3.991 4.170 0.003 0.000 0.248 234 I C 2.661 178.762 176.117 -0.026 0.000 1.117 234 I CA 0.964 62.244 61.300 -0.034 0.000 1.404 234 I CB -0.565 37.400 38.000 -0.058 0.000 1.071 234 I HN 0.402 nan 8.210 nan 0.000 0.419 235 G N 0.752 109.522 108.800 -0.050 0.000 2.440 235 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 235 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 235 G C 1.821 176.702 174.900 -0.031 0.000 1.154 235 G CA 0.433 45.511 45.100 -0.036 0.000 0.767 235 G HN 0.292 nan 8.290 nan 0.000 0.552 236 R N -0.663 119.813 120.500 -0.040 0.000 2.092 236 R HA 0.014 4.356 4.340 0.003 0.000 0.231 236 R C 2.464 178.747 176.300 -0.028 0.000 1.119 236 R CA 1.025 57.102 56.100 -0.038 0.000 0.970 236 R CB -0.461 29.811 30.300 -0.047 0.000 0.864 236 R HN 0.388 nan 8.270 nan 0.000 0.440 237 L N 1.203 122.415 121.223 -0.018 0.000 2.017 237 L HA -0.138 4.204 4.340 0.003 0.000 0.208 237 L C 1.955 178.824 176.870 -0.002 0.000 1.073 237 L CA 1.658 56.492 54.840 -0.009 0.000 0.745 237 L CB -0.435 41.634 42.059 0.016 0.000 0.894 237 L HN 0.107 nan 8.230 nan 0.000 0.432 238 L N -0.500 120.725 121.223 0.004 0.000 2.017 238 L HA -0.199 4.143 4.340 0.003 0.000 0.208 238 L C 2.709 179.580 176.870 0.002 0.000 1.073 238 L CA 1.282 56.127 54.840 0.008 0.000 0.745 238 L CB -1.064 41.004 42.059 0.015 0.000 0.894 238 L HN 0.402 nan 8.230 nan 0.000 0.432 239 A N 0.381 123.197 122.820 -0.007 0.000 1.902 239 A HA -0.139 4.183 4.320 0.003 0.000 0.217 239 A C 2.412 179.990 177.584 -0.012 0.000 1.181 239 A CA 1.806 53.836 52.037 -0.011 0.000 0.623 239 A CB -1.283 17.705 19.000 -0.020 0.000 0.818 239 A HN 0.453 nan 8.150 nan 0.000 0.443 240 G N -0.686 108.105 108.800 -0.015 0.000 2.418 240 G HA2 -0.215 3.747 3.960 0.003 0.000 0.217 240 G HA3 -0.215 3.747 3.960 0.003 0.000 0.217 240 G C 1.631 176.526 174.900 -0.008 0.000 1.158 240 G CA 1.193 46.283 45.100 -0.016 0.000 0.771 240 G HN 0.476 nan 8.290 nan 0.000 0.545 241 M N -0.214 119.385 119.600 -0.002 0.000 2.159 241 M HA -0.075 4.407 4.480 0.003 0.000 0.263 241 M C 2.574 178.877 176.300 0.005 0.000 1.063 241 M CA 1.515 56.819 55.300 0.006 0.000 1.110 241 M CB -0.136 32.472 32.600 0.013 0.000 1.374 241 M HN 0.242 nan 8.290 nan 0.000 0.411 242 Q N 0.836 120.637 119.800 0.002 0.000 2.079 242 Q HA -0.084 4.258 4.340 0.003 0.000 0.200 242 Q C 1.852 177.852 176.000 0.000 0.000 0.974 242 Q CA 1.781 57.584 55.803 0.001 0.000 0.840 242 Q CB -0.115 28.624 28.738 0.001 0.000 0.898 242 Q HN 0.372 nan 8.270 nan 0.000 0.430 243 R N 0.079 120.578 120.500 -0.003 0.000 2.120 243 R HA -0.103 4.238 4.340 0.003 0.000 0.234 243 R C 1.262 177.562 176.300 -0.000 0.000 1.123 243 R CA 1.329 57.427 56.100 -0.004 0.000 0.975 243 R CB -0.117 30.178 30.300 -0.008 0.000 0.866 243 R HN 0.339 nan 8.270 nan 0.000 0.446 244 D N -0.746 119.656 120.400 0.002 0.000 2.347 244 D HA 0.014 4.656 4.640 0.003 0.000 0.215 244 D C 1.107 177.414 176.300 0.012 0.000 0.976 244 D CA 1.052 55.056 54.000 0.007 0.000 0.884 244 D CB 0.100 40.906 40.800 0.010 0.000 0.915 244 D HN 0.421 nan 8.370 nan 0.000 0.526 245 G N 0.711 109.517 108.800 0.010 0.000 2.160 245 G HA2 -0.331 3.631 3.960 0.003 0.000 0.251 245 G HA3 -0.331 3.631 3.960 0.003 0.000 0.251 245 G C 1.161 176.071 174.900 0.016 0.000 1.008 245 G CA 1.199 46.306 45.100 0.012 0.000 0.724 245 G HN 0.434 nan 8.290 nan 0.000 0.514 246 T N -2.831 111.734 114.554 0.018 0.000 3.051 246 T HA 0.188 4.540 4.350 0.003 0.000 0.255 246 T C 2.036 176.743 174.700 0.010 0.000 1.085 246 T CA 1.111 63.225 62.100 0.024 0.000 1.109 246 T CB 0.164 69.053 68.868 0.036 0.000 0.921 246 T HN 0.359 nan 8.240 nan 0.000 0.488 247 R N 2.574 123.076 120.500 0.003 0.000 2.083 247 R HA 0.142 4.484 4.340 0.003 0.000 0.237 247 R C 2.461 178.741 176.300 -0.033 0.000 1.137 247 R CA 1.915 58.010 56.100 -0.008 0.000 0.951 247 R CB -1.225 29.073 30.300 -0.004 0.000 0.851 247 R HN 0.451 nan 8.270 nan 0.000 0.434 248 A N 0.426 123.226 122.820 -0.035 0.000 2.121 248 A HA -0.095 4.226 4.320 0.003 0.000 0.218 248 A C 1.526 179.032 177.584 -0.130 0.000 1.154 248 A CA 1.453 53.452 52.037 -0.063 0.000 0.679 248 A CB -0.322 18.657 19.000 -0.035 0.000 0.795 248 A HN 0.476 nan 8.150 nan 0.000 0.458 249 R N -1.034 119.404 120.500 -0.102 0.000 2.546 249 R HA 0.262 4.604 4.340 0.003 0.000 0.320 249 R C -0.721 175.507 176.300 -0.121 0.000 1.021 249 R CA 0.212 56.221 56.100 -0.151 0.000 1.088 249 R CB -1.269 29.071 30.300 0.066 0.000 1.278 249 R HN 0.037 nan 8.270 nan 0.000 0.557 250 T N 0.942 115.435 114.554 -0.102 0.000 2.809 250 T HA 0.391 4.743 4.350 0.003 0.000 0.284 250 T C -0.826 173.842 174.700 -0.054 0.000 0.992 250 T CA -0.789 61.291 62.100 -0.033 0.000 0.957 250 T CB 1.154 70.028 68.868 0.010 0.000 0.942 250 T HN 0.125 nan 8.240 nan 0.000 0.439 251 N N 2.758 121.443 118.700 -0.025 0.000 2.530 251 N HA 0.452 5.193 4.740 0.003 0.000 0.277 251 N C -0.566 174.947 175.510 0.005 0.000 1.168 251 N CA -0.175 52.865 53.050 -0.016 0.000 0.979 251 N CB 1.162 39.655 38.487 0.011 0.000 1.141 251 N HN 0.542 nan 8.380 nan 0.000 0.459 252 I N 2.240 122.806 120.570 -0.007 0.000 2.533 252 I HA 0.425 4.597 4.170 0.003 0.000 0.290 252 I C -0.363 175.738 176.117 -0.028 0.000 1.056 252 I CA -0.548 60.753 61.300 0.001 0.000 1.057 252 I CB 1.801 39.799 38.000 -0.002 0.000 1.240 252 I HN 0.206 nan 8.210 nan 0.000 0.423 253 I N 6.292 126.858 120.570 -0.007 0.000 2.436 253 I HA 0.440 4.611 4.170 0.003 0.000 0.289 253 I C -0.777 175.334 176.117 -0.010 0.000 1.010 253 I CA -0.886 60.375 61.300 -0.065 0.000 1.098 253 I CB 2.268 40.284 38.000 0.027 0.000 1.266 253 I HN 0.172 nan 8.210 nan 0.000 0.434 254 V N 7.060 126.919 119.914 -0.092 0.000 2.409 254 V HA 0.559 4.680 4.120 0.003 0.000 0.291 254 V C -0.046 176.059 176.094 0.019 0.000 1.020 254 V CA -0.597 61.710 62.300 0.013 0.000 0.848 254 V CB 1.750 33.570 31.823 -0.005 0.000 0.990 254 V HN 0.539 nan 8.190 nan 0.000 0.430 255 V N 1.936 121.939 119.914 0.148 0.000 3.141 255 V HA 1.012 5.134 4.120 0.003 0.000 0.312 255 V C -0.176 175.995 176.094 0.130 0.000 1.157 255 V CA -0.640 61.771 62.300 0.185 0.000 1.041 255 V CB 2.100 34.100 31.823 0.295 0.000 1.071 255 V HN 0.891 nan 8.190 nan 0.000 0.441 256 S N -0.540 115.203 115.700 0.071 0.000 2.671 256 S HA 0.549 5.021 4.470 0.003 0.000 0.299 256 S C 0.148 174.668 174.600 -0.132 0.000 1.116 256 S CA 0.068 58.243 58.200 -0.042 0.000 0.912 256 S CB 1.846 65.004 63.200 -0.070 0.000 1.130 256 S HN 1.001 nan 8.310 nan 0.000 0.501 257 D N -0.435 119.764 120.400 -0.336 0.000 2.271 257 D HA 0.107 4.749 4.640 0.003 0.000 0.206 257 D C 0.493 176.686 176.300 -0.179 0.000 0.967 257 D CA 1.287 55.076 54.000 -0.352 0.000 0.867 257 D CB -0.564 39.931 40.800 -0.508 0.000 0.960 257 D HN 0.899 nan 8.370 nan 0.000 0.509 258 H N -4.143 114.872 119.070 -0.092 0.000 2.894 258 H HA 0.572 5.130 4.556 0.003 0.000 0.282 258 H C 0.188 175.480 175.328 -0.061 0.000 1.448 258 H CA -0.867 55.134 56.048 -0.079 0.000 1.158 258 H CB 0.752 30.435 29.762 -0.132 0.000 1.818 258 H HN -0.008 nan 8.280 nan 0.000 0.493 259 G N -0.474 108.446 108.800 0.200 0.000 2.829 259 G HA2 0.516 4.478 3.960 0.003 0.000 0.173 259 G HA3 0.516 4.478 3.960 0.003 0.000 0.173 259 G C -0.767 174.281 174.900 0.248 0.000 1.476 259 G CA -0.252 44.949 45.100 0.169 0.000 1.072 259 G HN 0.783 nan 8.290 nan 0.000 0.577 260 M N -1.003 118.675 119.600 0.130 0.000 2.333 260 M HA 0.639 5.120 4.480 0.003 0.000 0.286 260 M C -1.108 175.198 176.300 0.010 0.000 1.113 260 M CA -0.444 54.903 55.300 0.079 0.000 0.959 260 M CB 1.788 34.391 32.600 0.004 0.000 1.776 260 M HN 0.930 nan 8.290 nan 0.000 0.492 261 A N 2.926 125.784 122.820 0.064 0.000 2.356 261 A HA 0.767 5.089 4.320 0.003 0.000 0.323 261 A C -0.883 176.679 177.584 -0.036 0.000 1.119 261 A CA -0.669 51.378 52.037 0.017 0.000 0.790 261 A CB 1.099 20.138 19.000 0.065 0.000 1.273 261 A HN 0.840 nan 8.150 nan 0.000 0.452 262 E N 0.713 120.849 120.200 -0.107 0.000 2.360 262 E HA 0.412 4.764 4.350 0.003 0.000 0.269 262 E C -1.231 175.249 176.600 -0.199 0.000 1.022 262 E CA -0.176 56.137 56.400 -0.144 0.000 0.887 262 E CB 0.692 30.295 29.700 -0.161 0.000 0.990 262 E HN 0.316 nan 8.360 nan 0.000 0.426 263 V N 4.698 124.496 119.914 -0.195 0.000 2.266 263 V HA 0.379 4.500 4.120 0.003 0.000 0.271 263 V C 0.277 176.179 176.094 -0.319 0.000 1.032 263 V CA -0.571 61.557 62.300 -0.286 0.000 0.806 263 V CB 0.549 32.299 31.823 -0.122 0.000 1.052 263 V HN 0.815 nan 8.190 nan 0.000 0.449 264 A N 7.087 129.582 122.820 -0.542 0.000 2.346 264 A HA 0.687 5.008 4.320 0.003 0.000 0.252 264 A C -2.321 175.186 177.584 -0.129 0.000 1.089 264 A CA -1.170 50.669 52.037 -0.330 0.000 0.797 264 A CB -0.116 18.669 19.000 -0.359 0.000 1.047 264 A HN 0.592 nan 8.150 nan 0.000 0.494 265 P HA 0.243 nan 4.420 nan 0.000 0.266 265 P C 0.900 178.218 177.300 0.030 0.000 1.193 265 P CA 1.860 64.958 63.100 -0.003 0.000 0.770 265 P CB 0.453 32.149 31.700 -0.007 0.000 0.836 266 G N 1.467 110.243 108.800 -0.040 0.000 2.159 266 G HA2 -0.268 3.693 3.960 0.003 0.000 0.256 266 G HA3 -0.268 3.693 3.960 0.003 0.000 0.256 266 G C 0.350 175.025 174.900 -0.374 0.000 0.977 266 G CA 0.031 45.055 45.100 -0.128 0.000 0.652 266 G HN 0.652 nan 8.290 nan 0.000 0.531 267 H N 0.444 119.206 119.070 -0.514 0.000 2.550 267 H HA 0.647 5.205 4.556 0.003 0.000 0.304 267 H C 0.966 176.061 175.328 -0.388 0.000 1.086 267 H CA 0.759 56.182 56.048 -1.043 0.000 1.089 267 H CB 0.486 29.552 29.762 -1.159 0.000 1.528 267 H HN 0.715 nan 8.280 nan 0.000 0.539 268 A N 1.297 124.103 122.820 -0.023 0.000 2.343 268 A HA 0.621 4.942 4.320 0.003 0.000 0.316 268 A C -0.056 177.628 177.584 0.167 0.000 1.104 268 A CA -0.792 51.309 52.037 0.107 0.000 0.768 268 A CB 0.659 19.682 19.000 0.038 0.000 1.213 268 A HN 0.436 nan 8.150 nan 0.000 0.456 269 I N -0.396 120.289 120.570 0.191 0.000 3.133 269 I HA 0.793 4.964 4.170 0.003 0.000 0.311 269 I C 0.119 176.264 176.117 0.047 0.000 1.072 269 I CA -0.781 60.598 61.300 0.132 0.000 1.015 269 I CB 2.016 40.105 38.000 0.147 0.000 1.233 269 I HN 0.460 nan 8.210 nan 0.000 0.473 270 S N 1.077 116.793 115.700 0.027 0.000 2.562 270 S HA 0.263 4.735 4.470 0.003 0.000 0.275 270 S C 1.110 175.691 174.600 -0.031 0.000 1.281 270 S CA -0.370 57.831 58.200 0.000 0.000 1.045 270 S CB 1.435 64.649 63.200 0.022 0.000 0.962 270 S HN 0.739 nan 8.310 nan 0.000 0.503 271 V N 2.770 122.645 119.914 -0.065 0.000 2.568 271 V HA -0.085 4.037 4.120 0.003 0.000 0.253 271 V C 1.695 177.846 176.094 0.095 0.000 1.072 271 V CA 1.926 64.204 62.300 -0.037 0.000 1.084 271 V CB -1.088 30.627 31.823 -0.180 0.000 0.676 271 V HN 0.916 nan 8.190 nan 0.000 0.469 272 E N 0.371 120.613 120.200 0.070 0.000 2.418 272 E HA -0.120 4.232 4.350 0.003 0.000 0.197 272 E C 1.551 178.161 176.600 0.016 0.000 1.026 272 E CA 0.896 57.337 56.400 0.069 0.000 0.862 272 E CB -0.171 29.569 29.700 0.067 0.000 0.799 272 E HN 0.672 nan 8.360 nan 0.000 0.518 273 D N 0.527 120.926 120.400 -0.001 0.000 2.269 273 D HA -0.070 4.572 4.640 0.003 0.000 0.208 273 D C 1.776 178.038 176.300 -0.063 0.000 0.963 273 D CA 0.722 54.712 54.000 -0.017 0.000 0.864 273 D CB 0.145 40.949 40.800 0.006 0.000 0.936 273 D HN 0.278 nan 8.370 nan 0.000 0.505 274 I N 0.274 120.770 120.570 -0.124 0.000 2.385 274 I HA 0.020 4.192 4.170 0.003 0.000 0.244 274 I C 0.895 176.820 176.117 -0.321 0.000 1.089 274 I CA 0.391 61.536 61.300 -0.258 0.000 1.410 274 I CB 0.167 37.962 38.000 -0.343 0.000 1.117 274 I HN -0.138 nan 8.210 nan 0.000 0.429 275 A N 1.288 123.910 122.820 -0.329 0.000 2.427 275 A HA 0.616 4.938 4.320 0.003 0.000 0.298 275 A C -2.678 174.843 177.584 -0.105 0.000 1.036 275 A CA -1.316 50.520 52.037 -0.335 0.000 0.701 275 A CB 0.731 19.301 19.000 -0.717 0.000 1.250 275 A HN -0.151 nan 8.150 nan 0.000 0.412 276 P HA 0.203 nan 4.420 nan 0.000 0.272 276 P C -2.069 175.246 177.300 0.025 0.000 1.223 276 P CA -1.171 61.925 63.100 -0.006 0.000 0.784 276 P CB 0.437 32.129 31.700 -0.013 0.000 0.923 277 P HA -0.128 nan 4.420 nan 0.000 0.222 277 P C 1.069 178.397 177.300 0.047 0.000 1.147 277 P CA 1.498 64.638 63.100 0.068 0.000 0.790 277 P CB 0.063 31.798 31.700 0.058 0.000 0.780 278 Q N -0.772 119.045 119.800 0.027 0.000 2.297 278 Q HA 0.022 4.364 4.340 0.003 0.000 0.204 278 Q C 2.148 178.158 176.000 0.017 0.000 0.962 278 Q CA 1.037 56.851 55.803 0.019 0.000 0.879 278 Q CB -0.419 28.325 28.738 0.010 0.000 0.947 278 Q HN 0.330 nan 8.270 nan 0.000 0.462 279 I N -1.157 119.420 120.570 0.012 0.000 2.810 279 I HA 0.214 4.385 4.170 0.003 0.000 0.262 279 I C 0.490 176.619 176.117 0.020 0.000 1.131 279 I CA 0.075 61.375 61.300 0.001 0.000 1.453 279 I CB 0.486 38.467 38.000 -0.031 0.000 1.161 279 I HN 0.025 nan 8.210 nan 0.000 0.444 280 A N 0.073 122.921 122.820 0.047 0.000 2.594 280 A HA 0.638 4.960 4.320 0.003 0.000 0.295 280 A C -0.680 177.041 177.584 0.227 0.000 1.071 280 A CA -0.353 51.760 52.037 0.127 0.000 0.685 280 A CB 1.070 20.128 19.000 0.097 0.000 1.285 280 A HN -0.010 nan 8.150 nan 0.000 0.405 281 T N 1.993 116.688 114.554 0.235 0.000 2.767 281 T HA 0.573 4.925 4.350 0.003 0.000 0.288 281 T C 0.365 175.175 174.700 0.182 0.000 0.963 281 T CA 0.353 62.566 62.100 0.189 0.000 1.019 281 T CB 1.236 70.165 68.868 0.102 0.000 0.923 281 T HN 1.299 nan 8.240 nan 0.000 0.468 282 A N 4.204 127.072 122.820 0.080 0.000 2.396 282 A HA 0.361 4.683 4.320 0.003 0.000 0.279 282 A C 1.254 178.806 177.584 -0.053 0.000 1.165 282 A CA -0.473 51.376 52.037 -0.313 0.000 0.824 282 A CB -0.310 18.505 19.000 -0.309 0.000 1.100 282 A HN 0.802 nan 8.150 nan 0.000 0.516 283 I N 1.911 122.390 120.570 -0.152 0.000 2.480 283 I HA -0.011 4.161 4.170 0.003 0.000 0.251 283 I C 1.442 177.534 176.117 -0.041 0.000 1.124 283 I CA 1.731 62.999 61.300 -0.053 0.000 1.444 283 I CB -1.377 36.588 38.000 -0.059 0.000 1.098 283 I HN 0.715 nan 8.210 nan 0.000 0.428 284 T N -0.735 113.698 114.554 -0.201 0.000 2.906 284 T HA 0.559 4.910 4.350 0.003 0.000 0.295 284 T C -0.613 173.788 174.700 -0.497 0.000 1.061 284 T CA -0.867 61.063 62.100 -0.284 0.000 1.000 284 T CB 3.096 71.600 68.868 -0.607 0.000 1.103 284 T HN 0.136 nan 8.240 nan 0.000 0.486 285 D N -0.560 119.477 120.400 -0.605 0.000 2.650 285 D HA 0.792 5.433 4.640 0.003 0.000 0.255 285 D C 1.075 177.173 176.300 -0.337 0.000 1.135 285 D CA 0.174 53.748 54.000 -0.710 0.000 1.099 285 D CB 0.904 40.936 40.800 -1.280 0.000 1.273 285 D HN 1.254 nan 8.370 nan 0.000 0.628 286 G N 0.092 108.722 108.800 -0.284 0.000 3.299 286 G HA2 -0.270 3.692 3.960 0.003 0.000 0.251 286 G HA3 -0.270 3.692 3.960 0.003 0.000 0.251 286 G C 0.550 175.363 174.900 -0.146 0.000 1.741 286 G CA 0.741 45.728 45.100 -0.189 0.000 1.151 286 G HN 0.602 nan 8.290 nan 0.000 0.561 287 Q N -0.872 118.824 119.800 -0.174 0.000 2.384 287 Q HA 0.508 4.850 4.340 0.003 0.000 0.264 287 Q C 0.525 176.482 176.000 -0.071 0.000 0.825 287 Q CA 0.771 56.489 55.803 -0.142 0.000 0.984 287 Q CB 1.583 30.058 28.738 -0.438 0.000 1.183 287 Q HN 0.640 nan 8.270 nan 0.000 0.537 288 V N 2.877 122.740 119.914 -0.085 0.000 2.311 288 V HA 0.337 4.459 4.120 0.003 0.000 0.275 288 V C -0.878 175.264 176.094 0.081 0.000 1.022 288 V CA -0.491 61.822 62.300 0.021 0.000 0.830 288 V CB 1.084 32.854 31.823 -0.087 0.000 1.012 288 V HN 0.196 nan 8.190 nan 0.000 0.452 289 I N 4.599 125.189 120.570 0.034 0.000 2.330 289 I HA 0.479 4.651 4.170 0.003 0.000 0.286 289 I C 0.839 176.889 176.117 -0.112 0.000 1.025 289 I CA -0.106 61.109 61.300 -0.141 0.000 1.197 289 I CB 1.183 39.077 38.000 -0.176 0.000 1.358 289 I HN 0.595 nan 8.210 nan 0.000 0.467 290 G N 5.907 114.584 108.800 -0.204 0.000 2.332 290 G HA2 0.616 4.578 3.960 0.003 0.000 0.310 290 G HA3 0.616 4.578 3.960 0.003 0.000 0.310 290 G C -1.248 173.489 174.900 -0.272 0.000 1.123 290 G CA -0.185 44.867 45.100 -0.079 0.000 0.873 290 G HN 0.297 nan 8.290 nan 0.000 0.460 291 F N 0.211 120.198 119.950 0.062 0.000 2.520 291 F HA 0.480 5.009 4.527 0.003 0.000 0.322 291 F C 0.110 175.945 175.800 0.058 0.000 1.103 291 F CA -0.882 57.147 58.000 0.048 0.000 0.926 291 F CB 2.958 41.980 39.000 0.036 0.000 1.154 291 F HN 0.331 nan 8.300 nan 0.000 0.453 292 E N 4.784 125.130 120.200 0.244 0.000 2.145 292 E HA 0.442 4.794 4.350 0.003 0.000 0.262 292 E C -2.700 173.991 176.600 0.151 0.000 0.883 292 E CA -2.871 53.627 56.400 0.163 0.000 0.748 292 E CB 1.345 31.112 29.700 0.111 0.000 1.140 292 E HN 0.073 nan 8.360 nan 0.000 0.417 293 P HA -0.031 nan 4.420 nan 0.000 0.267 293 P C -0.535 176.805 177.300 0.067 0.000 1.200 293 P CA -0.284 62.864 63.100 0.080 0.000 0.772 293 P CB 0.481 32.215 31.700 0.056 0.000 0.855 294 L N 5.332 126.587 121.223 0.054 0.000 2.476 294 L HA 0.239 4.581 4.340 0.003 0.000 0.264 294 L C -1.863 175.028 176.870 0.034 0.000 1.224 294 L CA -1.195 53.671 54.840 0.043 0.000 0.821 294 L CB -1.019 41.061 42.059 0.036 0.000 1.101 294 L HN 0.334 nan 8.230 nan 0.000 0.488 295 P HA 0.125 nan 4.420 nan 0.000 0.264 295 P C 0.621 177.933 177.300 0.020 0.000 1.193 295 P CA 0.928 64.043 63.100 0.024 0.000 0.763 295 P CB 0.445 32.158 31.700 0.021 0.000 0.810 296 G N 2.648 111.459 108.800 0.019 0.000 2.189 296 G HA2 -0.283 3.679 3.960 0.003 0.000 0.267 296 G HA3 -0.283 3.679 3.960 0.003 0.000 0.267 296 G C 0.738 175.646 174.900 0.013 0.000 0.975 296 G CA -0.070 45.038 45.100 0.015 0.000 0.644 296 G HN 0.562 nan 8.290 nan 0.000 0.537 297 Q N -0.697 119.112 119.800 0.016 0.000 2.198 297 Q HA 0.219 4.561 4.340 0.003 0.000 0.209 297 Q C 1.986 177.993 176.000 0.012 0.000 0.848 297 Q CA 0.647 56.457 55.803 0.012 0.000 0.974 297 Q CB 0.676 29.422 28.738 0.013 0.000 1.115 297 Q HN 0.651 nan 8.270 nan 0.000 0.494 298 Q N 1.431 121.242 119.800 0.018 0.000 2.096 298 Q HA -0.117 4.225 4.340 0.003 0.000 0.204 298 Q C 1.850 177.858 176.000 0.013 0.000 0.982 298 Q CA 2.000 57.816 55.803 0.022 0.000 0.850 298 Q CB -0.104 28.651 28.738 0.028 0.000 0.901 298 Q HN 0.387 nan 8.270 nan 0.000 0.422 299 A N 0.087 122.912 122.820 0.009 0.000 1.873 299 A HA -0.022 4.300 4.320 0.003 0.000 0.215 299 A C 2.280 179.861 177.584 -0.004 0.000 1.186 299 A CA 1.760 53.800 52.037 0.004 0.000 0.616 299 A CB -1.190 17.812 19.000 0.003 0.000 0.823 299 A HN 0.515 nan 8.150 nan 0.000 0.442 300 A N -0.140 122.675 122.820 -0.007 0.000 1.902 300 A HA 0.184 4.506 4.320 0.003 0.000 0.217 300 A C 2.511 180.076 177.584 -0.031 0.000 1.181 300 A CA 2.069 54.096 52.037 -0.017 0.000 0.623 300 A CB -1.041 17.950 19.000 -0.015 0.000 0.818 300 A HN 1.028 nan 8.150 nan 0.000 0.443 301 A N -0.119 122.681 122.820 -0.032 0.000 1.865 301 A HA -0.212 4.110 4.320 0.003 0.000 0.217 301 A C 1.938 179.488 177.584 -0.057 0.000 1.191 301 A CA 1.764 53.763 52.037 -0.063 0.000 0.623 301 A CB -0.645 18.330 19.000 -0.041 0.000 0.826 301 A HN 0.626 nan 8.150 nan 0.000 0.444 302 E N -0.411 119.777 120.200 -0.019 0.000 2.085 302 E HA -0.147 4.205 4.350 0.003 0.000 0.194 302 E C 2.331 178.925 176.600 -0.009 0.000 0.994 302 E CA 0.970 57.368 56.400 -0.004 0.000 0.801 302 E CB -0.313 29.394 29.700 0.013 0.000 0.743 302 E HN 0.621 nan 8.360 nan 0.000 0.453 303 A N 1.258 124.069 122.820 -0.014 0.000 1.908 303 A HA -0.227 4.094 4.320 0.003 0.000 0.218 303 A C 2.322 179.901 177.584 -0.007 0.000 1.181 303 A CA 2.178 54.208 52.037 -0.013 0.000 0.627 303 A CB -0.522 18.469 19.000 -0.015 0.000 0.818 303 A HN 0.351 nan 8.150 nan 0.000 0.445 304 S N -1.446 114.239 115.700 -0.025 0.000 2.439 304 S HA 0.049 4.521 4.470 0.003 0.000 0.224 304 S C 1.595 176.182 174.600 -0.021 0.000 1.029 304 S CA 1.037 59.220 58.200 -0.028 0.000 0.946 304 S CB -0.190 62.965 63.200 -0.076 0.000 0.797 304 S HN 0.212 nan 8.310 nan 0.000 0.504 305 V N 1.510 121.394 119.914 -0.050 0.000 2.672 305 V HA 0.293 4.414 4.120 0.003 0.000 0.242 305 V C 1.084 177.259 176.094 0.136 0.000 1.059 305 V CA 0.342 62.607 62.300 -0.058 0.000 1.081 305 V CB -0.500 31.221 31.823 -0.170 0.000 0.752 305 V HN 0.403 nan 8.190 nan 0.000 0.472 306 L N 0.803 122.068 121.223 0.070 0.000 2.456 306 L HA 0.486 4.828 4.340 0.003 0.000 0.272 306 L C 0.960 177.804 176.870 -0.044 0.000 1.189 306 L CA 1.246 56.097 54.840 0.018 0.000 0.846 306 L CB -0.234 41.823 42.059 -0.003 0.000 1.111 306 L HN 0.489 nan 8.230 nan 0.000 0.475 307 G N 2.118 110.792 108.800 -0.208 0.000 2.472 307 G HA2 0.004 3.965 3.960 0.003 0.000 0.205 307 G HA3 0.004 3.965 3.960 0.003 0.000 0.205 307 G C -0.764 173.851 174.900 -0.475 0.000 1.270 307 G CA -0.319 44.570 45.100 -0.352 0.000 0.974 307 G HN 0.971 nan 8.290 nan 0.000 0.542 308 A N 0.355 122.846 122.820 -0.549 0.000 2.301 308 A HA 0.809 5.131 4.320 0.003 0.000 0.298 308 A C 0.098 177.147 177.584 -0.892 0.000 1.185 308 A CA -0.065 51.653 52.037 -0.532 0.000 0.830 308 A CB 0.411 19.214 19.000 -0.329 0.000 1.112 308 A HN 0.938 nan 8.150 nan 0.000 0.508 309 H N 0.656 119.388 119.070 -0.564 0.000 2.906 309 H HA 0.224 4.782 4.556 0.003 0.000 0.337 309 H C -0.131 174.776 175.328 -0.702 0.000 1.257 309 H CA -0.689 54.915 56.048 -0.740 0.000 1.192 309 H CB 1.149 30.105 29.762 -1.343 0.000 1.912 309 H HN 0.658 nan 8.280 nan 0.000 0.573 310 D N 0.059 120.119 120.400 -0.567 0.000 2.106 310 D HA -0.131 4.511 4.640 0.003 0.000 0.191 310 D C 0.756 176.482 176.300 -0.956 0.000 0.997 310 D CA 1.724 55.287 54.000 -0.729 0.000 0.834 310 D CB 0.154 40.452 40.800 -0.835 0.000 0.956 310 D HN 0.464 nan 8.370 nan 0.000 0.448 311 H N -1.847 116.842 119.070 -0.634 0.000 2.575 311 H HA 0.206 4.764 4.556 0.003 0.000 0.256 311 H C -0.604 174.166 175.328 -0.930 0.000 1.162 311 H CA -0.289 55.223 56.048 -0.893 0.000 0.969 311 H CB -0.010 28.894 29.762 -1.430 0.000 1.796 311 H HN 0.227 nan 8.280 nan 0.000 0.607 312 Y N -1.988 117.752 120.300 -0.932 0.000 2.713 312 Y HA 0.555 5.106 4.550 0.003 0.000 0.335 312 Y C -1.764 174.017 175.900 -0.199 0.000 1.222 312 Y CA -1.352 56.437 58.100 -0.519 0.000 1.061 312 Y CB 1.114 39.470 38.460 -0.173 0.000 1.314 312 Y HN -0.225 nan 8.280 nan 0.000 0.453 313 D N 0.626 121.104 120.400 0.129 0.000 2.732 313 D HA 0.626 5.268 4.640 0.003 0.000 0.229 313 D C -1.401 174.806 176.300 -0.154 0.000 1.152 313 D CA -0.157 53.752 54.000 -0.152 0.000 0.854 313 D CB 2.669 43.230 40.800 -0.399 0.000 1.590 313 D HN 0.749 nan 8.370 nan 0.000 0.468 314 c N 1.143 119.527 118.600 -0.360 0.000 2.712 314 c HA 0.644 5.215 4.570 0.003 0.000 0.308 314 c C -0.726 173.194 174.090 -0.285 0.000 1.201 314 c CA -0.835 55.449 56.329 -0.076 0.000 1.554 314 c CB 1.876 44.472 42.510 0.142 0.000 2.117 314 c HN 0.552 nan 8.230 nan 0.000 0.480 315 W N 0.582 122.005 121.300 0.204 0.000 3.107 315 W HA 0.463 5.125 4.660 0.003 0.000 0.331 315 W C -0.389 176.215 176.519 0.143 0.000 1.204 315 W CA -0.758 56.676 57.345 0.149 0.000 1.184 315 W CB 1.159 30.704 29.460 0.142 0.000 1.421 315 W HN 0.569 nan 8.180 nan 0.000 0.544 316 R N 1.711 122.410 120.500 0.333 0.000 2.623 316 R HA -0.039 4.302 4.340 0.003 0.000 0.271 316 R C 1.630 178.073 176.300 0.239 0.000 1.043 316 R CA 0.262 56.502 56.100 0.233 0.000 1.083 316 R CB 0.876 31.272 30.300 0.161 0.000 0.974 316 R HN 0.509 nan 8.270 nan 0.000 0.436 317 K N 1.799 122.311 120.400 0.186 0.000 2.152 317 K HA -0.170 4.152 4.320 0.003 0.000 0.206 317 K C 1.604 178.253 176.600 0.082 0.000 1.048 317 K CA 1.784 58.159 56.287 0.148 0.000 0.933 317 K CB -0.127 32.434 32.500 0.101 0.000 0.721 317 K HN 0.568 nan 8.250 nan 0.000 0.447 318 A N 1.486 124.347 122.820 0.069 0.000 2.121 318 A HA -0.100 4.222 4.320 0.003 0.000 0.218 318 A C 1.297 178.899 177.584 0.030 0.000 1.154 318 A CA 1.142 53.201 52.037 0.037 0.000 0.679 318 A CB -0.227 18.794 19.000 0.035 0.000 0.795 318 A HN 0.520 nan 8.150 nan 0.000 0.458 319 E N -0.680 119.560 120.200 0.067 0.000 2.501 319 E HA 0.250 4.602 4.350 0.003 0.000 0.201 319 E C -0.479 176.078 176.600 -0.072 0.000 1.016 319 E CA -0.452 55.987 56.400 0.065 0.000 0.920 319 E CB 0.196 30.004 29.700 0.179 0.000 1.023 319 E HN 0.520 nan 8.360 nan 0.000 0.474 320 L N 2.465 123.594 121.223 -0.155 0.000 2.483 320 L HA 0.093 4.434 4.340 0.003 0.000 0.276 320 L C -2.024 174.476 176.870 -0.617 0.000 1.213 320 L CA -1.716 52.812 54.840 -0.521 0.000 0.843 320 L CB -0.180 41.772 42.059 -0.179 0.000 1.107 320 L HN -0.210 nan 8.230 nan 0.000 0.487 321 P HA -0.112 nan 4.420 nan 0.000 0.259 321 P C 0.047 177.014 177.300 -0.554 0.000 1.163 321 P CA 0.318 62.895 63.100 -0.870 0.000 0.760 321 P CB 0.721 31.534 31.700 -1.478 0.000 0.762 322 A N 5.763 128.380 122.820 -0.338 0.000 1.978 322 A HA -0.237 4.085 4.320 0.003 0.000 0.220 322 A C 2.007 179.499 177.584 -0.153 0.000 1.170 322 A CA 1.514 53.439 52.037 -0.187 0.000 0.636 322 A CB -0.776 18.149 19.000 -0.123 0.000 0.810 322 A HN 0.664 nan 8.150 nan 0.000 0.448 323 R N -1.835 118.528 120.500 -0.228 0.000 2.193 323 R HA -0.162 4.179 4.340 0.003 0.000 0.229 323 R C 1.261 177.583 176.300 0.037 0.000 1.110 323 R CA 1.347 57.377 56.100 -0.117 0.000 0.988 323 R CB -0.400 29.805 30.300 -0.158 0.000 0.871 323 R HN 0.615 nan 8.270 nan 0.000 0.458 324 W N 1.388 122.590 121.300 -0.163 0.000 2.905 324 W HA 0.163 4.825 4.660 0.003 0.000 0.251 324 W C 0.272 176.743 176.519 -0.080 0.000 1.305 324 W CA -0.153 57.078 57.345 -0.190 0.000 1.465 324 W CB -0.416 28.685 29.460 -0.599 0.000 1.122 324 W HN 0.228 nan 8.180 nan 0.000 0.659 325 Q N -0.653 119.221 119.800 0.123 0.000 2.443 325 Q HA -0.276 4.066 4.340 0.003 0.000 0.337 325 Q C -1.043 175.034 176.000 0.129 0.000 1.401 325 Q CA 0.828 56.675 55.803 0.074 0.000 0.943 325 Q CB -2.207 26.558 28.738 0.045 0.000 1.177 325 Q HN 0.388 nan 8.270 nan 0.000 0.394 326 Y N -1.792 118.489 120.300 -0.032 0.000 2.519 326 Y HA 0.514 5.066 4.550 0.003 0.000 0.336 326 Y C 0.699 176.596 175.900 -0.004 0.000 1.089 326 Y CA 0.420 58.514 58.100 -0.009 0.000 1.025 326 Y CB 1.863 40.338 38.460 0.024 0.000 1.318 326 Y HN 0.142 nan 8.280 nan 0.000 0.452 327 G N 1.567 110.162 108.800 -0.341 0.000 2.273 327 G HA2 -0.208 3.753 3.960 0.003 0.000 0.162 327 G HA3 -0.208 3.753 3.960 0.003 0.000 0.162 327 G C 0.568 175.393 174.900 -0.125 0.000 1.006 327 G CA 0.292 45.259 45.100 -0.221 0.000 0.704 327 G HN 0.604 nan 8.290 nan 0.000 0.487 328 S N -0.512 115.126 115.700 -0.103 0.000 2.524 328 S HA 0.205 4.676 4.470 0.003 0.000 0.216 328 S C 0.675 175.249 174.600 -0.042 0.000 0.987 328 S CA -0.047 58.126 58.200 -0.045 0.000 0.909 328 S CB 0.098 63.293 63.200 -0.008 0.000 0.781 328 S HN 0.687 nan 8.310 nan 0.000 0.521 329 H N 2.495 121.488 119.070 -0.128 0.000 2.722 329 H HA 0.164 4.721 4.556 0.003 0.000 0.328 329 H C -1.780 173.508 175.328 -0.068 0.000 1.067 329 H CA -1.572 54.425 56.048 -0.085 0.000 1.447 329 H CB 1.053 30.756 29.762 -0.099 0.000 1.469 329 H HN -0.082 nan 8.280 nan 0.000 0.544 330 P HA -0.174 nan 4.420 nan 0.000 0.218 330 P C 0.800 178.170 177.300 0.117 0.000 1.146 330 P CA 1.391 64.478 63.100 -0.023 0.000 0.813 330 P CB 0.210 31.849 31.700 -0.102 0.000 0.778 331 R N -0.927 119.765 120.500 0.319 0.000 2.280 331 R HA 0.098 4.440 4.340 0.003 0.000 0.207 331 R C 0.882 177.263 176.300 0.134 0.000 1.043 331 R CA 0.101 56.332 56.100 0.218 0.000 1.006 331 R CB -0.521 29.908 30.300 0.215 0.000 0.885 331 R HN 0.268 nan 8.270 nan 0.000 0.467 332 I N 2.583 123.210 120.570 0.095 0.000 2.496 332 I HA 0.101 4.273 4.170 0.003 0.000 0.285 332 I C -2.043 174.124 176.117 0.084 0.000 1.080 332 I CA -2.314 59.019 61.300 0.055 0.000 1.404 332 I CB 0.782 38.727 38.000 -0.091 0.000 1.403 332 I HN -0.248 nan 8.210 nan 0.000 0.539 333 P HA 0.001 nan 4.420 nan 0.000 0.269 333 P C 0.572 177.949 177.300 0.129 0.000 1.217 333 P CA -0.158 63.009 63.100 0.111 0.000 0.783 333 P CB 0.520 32.283 31.700 0.106 0.000 0.898 334 S N 0.873 116.649 115.700 0.126 0.000 2.419 334 S HA -0.066 4.406 4.470 0.003 0.000 0.233 334 S C 0.596 175.294 174.600 0.164 0.000 1.016 334 S CA 0.989 59.263 58.200 0.124 0.000 0.974 334 S CB -0.697 62.566 63.200 0.104 0.000 0.786 334 S HN 0.287 nan 8.310 nan 0.000 0.492 335 L N 1.501 122.850 121.223 0.210 0.000 2.362 335 L HA 0.686 5.028 4.340 0.003 0.000 0.275 335 L C -1.285 175.782 176.870 0.328 0.000 0.998 335 L CA -0.876 54.123 54.840 0.264 0.000 0.820 335 L CB 2.272 44.481 42.059 0.249 0.000 1.270 335 L HN -0.062 nan 8.230 nan 0.000 0.415 336 V N 1.435 121.579 119.914 0.383 0.000 2.525 336 V HA 0.389 4.511 4.120 0.003 0.000 0.299 336 V C -0.469 175.938 176.094 0.522 0.000 1.034 336 V CA -0.557 62.000 62.300 0.428 0.000 0.863 336 V CB 1.920 34.022 31.823 0.465 0.000 0.999 336 V HN 0.850 nan 8.190 nan 0.000 0.423 337 c N 3.820 122.684 118.600 0.440 0.000 2.376 337 c HA 0.699 5.270 4.570 0.003 0.000 0.335 337 c C 0.091 174.441 174.090 0.432 0.000 1.229 337 c CA -0.600 55.991 56.329 0.437 0.000 1.867 337 c CB 1.151 43.838 42.510 0.296 0.000 2.319 337 c HN 0.871 nan 8.230 nan 0.000 0.515 338 Q N 3.054 123.196 119.800 0.570 0.000 2.348 338 Q HA 0.495 4.837 4.340 0.003 0.000 0.265 338 Q C -0.503 175.773 176.000 0.461 0.000 0.998 338 Q CA -0.178 55.935 55.803 0.517 0.000 0.831 338 Q CB 0.647 29.829 28.738 0.742 0.000 1.251 338 Q HN 0.629 nan 8.270 nan 0.000 0.456 339 M N 2.943 122.758 119.600 0.359 0.000 2.248 339 M HA 0.158 4.639 4.480 0.003 0.000 0.337 339 M C 0.090 176.704 176.300 0.523 0.000 1.121 339 M CA 0.269 55.796 55.300 0.379 0.000 1.155 339 M CB 0.005 32.836 32.600 0.385 0.000 1.514 339 M HN 0.707 nan 8.290 nan 0.000 0.452 340 H N 0.163 119.444 119.070 0.352 0.000 2.757 340 H HA 0.043 4.601 4.556 0.003 0.000 0.370 340 H C 0.108 175.484 175.328 0.081 0.000 1.172 340 H CA -0.527 55.670 56.048 0.249 0.000 1.426 340 H CB 0.617 30.490 29.762 0.186 0.000 1.438 340 H HN 0.539 nan 8.280 nan 0.000 0.612 341 E N 0.887 121.050 120.200 -0.061 0.000 2.558 341 E HA -0.075 4.277 4.350 0.003 0.000 0.255 341 E C 0.709 177.065 176.600 -0.407 0.000 0.968 341 E CA 0.838 56.817 56.400 -0.703 0.000 0.939 341 E CB 0.003 29.512 29.700 -0.319 0.000 0.921 341 E HN 0.926 nan 8.360 nan 0.000 0.477 342 G N 3.504 111.880 108.800 -0.707 0.000 2.157 342 G HA2 -0.259 3.703 3.960 0.003 0.000 0.239 342 G HA3 -0.259 3.703 3.960 0.003 0.000 0.239 342 G C -0.672 174.111 174.900 -0.195 0.000 0.982 342 G CA 0.077 44.999 45.100 -0.297 0.000 0.650 342 G HN 0.516 nan 8.290 nan 0.000 0.527 343 W N 0.657 122.015 121.300 0.097 0.000 2.736 343 W HA 0.689 5.351 4.660 0.003 0.000 0.335 343 W C -0.574 176.086 176.519 0.236 0.000 1.059 343 W CA -0.620 56.838 57.345 0.189 0.000 1.226 343 W CB 1.577 31.133 29.460 0.159 0.000 1.416 343 W HN -0.044 nan 8.180 nan 0.000 0.505 344 D N 1.232 121.840 120.400 0.347 0.000 2.457 344 D HA 0.638 5.280 4.640 0.003 0.000 0.240 344 D C -1.035 175.354 176.300 0.148 0.000 1.041 344 D CA -0.575 53.534 54.000 0.182 0.000 0.861 344 D CB 2.039 42.882 40.800 0.071 0.000 1.394 344 D HN 0.338 nan 8.370 nan 0.000 0.473 345 A N 2.216 125.050 122.820 0.024 0.000 2.319 345 A HA 0.691 5.013 4.320 0.003 0.000 0.310 345 A C -0.810 176.673 177.584 -0.169 0.000 1.152 345 A CA -0.582 51.419 52.037 -0.060 0.000 0.783 345 A CB 0.513 19.436 19.000 -0.129 0.000 1.184 345 A HN 0.490 nan 8.150 nan 0.000 0.474 346 L N 1.740 122.875 121.223 -0.147 0.000 2.333 346 L HA 0.543 4.885 4.340 0.003 0.000 0.269 346 L C -0.461 176.293 176.870 -0.194 0.000 1.010 346 L CA -0.773 53.951 54.840 -0.194 0.000 0.818 346 L CB 1.650 43.668 42.059 -0.070 0.000 1.306 346 L HN 0.718 nan 8.230 nan 0.000 0.430 347 F N 1.867 121.772 119.950 -0.075 0.000 2.629 347 F HA 0.002 4.530 4.527 0.003 0.000 0.369 347 F C -1.101 174.669 175.800 -0.050 0.000 1.125 347 F CA -0.824 57.132 58.000 -0.074 0.000 1.330 347 F CB 0.164 39.103 39.000 -0.102 0.000 1.071 347 F HN 0.405 nan 8.300 nan 0.000 0.595 348 P HA -0.213 nan 4.420 nan 0.000 0.216 348 P C 0.919 178.253 177.300 0.057 0.000 1.150 348 P CA 1.651 64.800 63.100 0.081 0.000 0.843 348 P CB -0.048 31.693 31.700 0.067 0.000 0.787 349 D N -0.367 120.066 120.400 0.055 0.000 2.224 349 D HA -0.134 4.508 4.640 0.003 0.000 0.205 349 D C 1.626 177.939 176.300 0.021 0.000 0.965 349 D CA 1.155 55.166 54.000 0.019 0.000 0.852 349 D CB -0.801 39.990 40.800 -0.014 0.000 0.947 349 D HN 0.155 nan 8.370 nan 0.000 0.494 350 K N -0.419 120.009 120.400 0.046 0.000 2.031 350 K HA -0.016 4.306 4.320 0.003 0.000 0.205 350 K C 2.073 178.684 176.600 0.017 0.000 1.049 350 K CA 0.336 56.642 56.287 0.030 0.000 0.939 350 K CB -0.246 32.284 32.500 0.049 0.000 0.717 350 K HN 0.061 nan 8.250 nan 0.000 0.438 351 L N 1.420 122.658 121.223 0.024 0.000 2.043 351 L HA -0.209 4.133 4.340 0.003 0.000 0.212 351 L C 2.178 179.057 176.870 0.014 0.000 1.075 351 L CA 1.895 56.744 54.840 0.016 0.000 0.752 351 L CB -0.697 41.375 42.059 0.022 0.000 0.891 351 L HN 0.133 nan 8.230 nan 0.000 0.432 352 A N 0.129 122.958 122.820 0.015 0.000 1.877 352 A HA -0.234 4.088 4.320 0.003 0.000 0.216 352 A C 2.116 179.703 177.584 0.005 0.000 1.186 352 A CA 2.040 54.083 52.037 0.010 0.000 0.620 352 A CB -0.635 18.370 19.000 0.009 0.000 0.822 352 A HN 0.634 nan 8.150 nan 0.000 0.443 353 K N -0.580 119.821 120.400 0.002 0.000 2.487 353 K HA 0.043 4.364 4.320 0.003 0.000 0.192 353 K C 0.703 177.301 176.600 -0.003 0.000 1.027 353 K CA 0.090 56.376 56.287 -0.002 0.000 1.054 353 K CB -0.168 32.329 32.500 -0.006 0.000 0.824 353 K HN 0.202 nan 8.250 nan 0.000 0.510 354 R N 2.530 123.029 120.500 -0.002 0.000 2.488 354 R HA 0.076 4.418 4.340 0.003 0.000 0.306 354 R C -0.553 175.745 176.300 -0.004 0.000 1.271 354 R CA 0.133 56.230 56.100 -0.006 0.000 1.022 354 R CB -0.461 29.836 30.300 -0.005 0.000 1.054 354 R HN 0.293 nan 8.270 nan 0.000 0.500 355 A N 5.495 128.313 122.820 -0.004 0.000 2.517 355 A HA -0.037 4.285 4.320 0.003 0.000 0.284 355 A C -0.055 177.529 177.584 -0.001 0.000 1.195 355 A CA 0.117 52.154 52.037 -0.001 0.000 0.873 355 A CB -0.119 18.882 19.000 0.001 0.000 1.055 355 A HN 0.735 nan 8.150 nan 0.000 0.538 356 Q N 2.141 121.941 119.800 0.001 0.000 2.780 356 Q HA 0.064 4.405 4.340 0.003 0.000 0.234 356 Q C 0.770 176.771 176.000 0.001 0.000 1.355 356 Q CA 0.413 56.216 55.803 -0.000 0.000 0.919 356 Q CB 0.177 28.916 28.738 0.002 0.000 1.645 356 Q HN 0.901 nan 8.270 nan 0.000 0.568 357 R N 0.152 120.652 120.500 0.001 0.000 4.650 357 R HA 0.269 4.610 4.340 0.003 0.000 0.128 357 R C 0.465 176.768 176.300 0.005 0.000 1.329 357 R CA 0.619 56.722 56.100 0.006 0.000 0.975 357 R CB 0.200 30.508 30.300 0.012 0.000 1.371 357 R HN 0.459 nan 8.270 nan 0.000 0.424 358 G N 0.245 109.050 108.800 0.008 0.000 2.552 358 G HA2 0.376 4.338 3.960 0.003 0.000 0.318 358 G HA3 0.376 4.338 3.960 0.003 0.000 0.318 358 G C -0.873 174.024 174.900 -0.004 0.000 1.240 358 G CA -0.401 44.708 45.100 0.014 0.000 1.002 358 G HN 0.229 nan 8.290 nan 0.000 0.493 359 T N 0.525 115.080 114.554 0.002 0.000 2.907 359 T HA 0.440 4.791 4.350 0.003 0.000 0.298 359 T C 0.454 175.141 174.700 -0.021 0.000 1.017 359 T CA 0.299 62.383 62.100 -0.026 0.000 1.118 359 T CB 0.768 69.622 68.868 -0.023 0.000 0.948 359 T HN 0.435 nan 8.240 nan 0.000 0.531 360 R N 0.126 120.596 120.500 -0.050 0.000 3.045 360 R HA 0.789 5.131 4.340 0.003 0.000 0.245 360 R C -0.272 176.005 176.300 -0.039 0.000 1.333 360 R CA -1.147 54.930 56.100 -0.038 0.000 1.036 360 R CB 1.714 31.995 30.300 -0.032 0.000 1.340 360 R HN 0.756 nan 8.270 nan 0.000 0.488 361 G N -0.309 108.485 108.800 -0.009 0.000 2.690 361 G HA2 0.587 4.549 3.960 0.003 0.000 0.293 361 G HA3 0.587 4.549 3.960 0.003 0.000 0.293 361 G C -1.371 173.531 174.900 0.003 0.000 1.399 361 G CA -0.267 44.815 45.100 -0.031 0.000 0.890 361 G HN 0.343 nan 8.290 nan 0.000 0.485 362 S N -1.263 114.449 115.700 0.020 0.000 2.570 362 S HA 0.727 5.199 4.470 0.003 0.000 0.270 362 S C -0.629 173.953 174.600 -0.030 0.000 1.149 362 S CA -0.729 57.454 58.200 -0.028 0.000 0.837 362 S CB 1.762 64.957 63.200 -0.007 0.000 1.124 362 S HN 1.063 nan 8.310 nan 0.000 0.465 363 H N -1.570 117.331 119.070 -0.281 0.000 3.889 363 H HA 0.843 5.401 4.556 0.003 0.000 0.351 363 H C 0.991 175.871 175.328 -0.747 0.000 1.657 363 H CA -0.343 55.456 56.048 -0.416 0.000 1.319 363 H CB -0.251 29.194 29.762 -0.529 0.000 1.314 363 H HN 1.066 nan 8.280 nan 0.000 0.771 364 G N -1.532 106.923 108.800 -0.575 0.000 2.143 364 G HA2 -0.274 3.688 3.960 0.003 0.000 0.249 364 G HA3 -0.274 3.688 3.960 0.003 0.000 0.249 364 G C -0.727 173.793 174.900 -0.633 0.000 0.981 364 G CA 0.527 45.232 45.100 -0.658 0.000 0.665 364 G HN 0.508 nan 8.290 nan 0.000 0.528 365 Y N 0.271 120.472 120.300 -0.164 0.000 2.392 365 Y HA 0.536 5.088 4.550 0.003 0.000 0.323 365 Y C 0.870 176.702 175.900 -0.114 0.000 1.291 365 Y CA -1.313 56.739 58.100 -0.080 0.000 1.345 365 Y CB 0.293 38.764 38.460 0.018 0.000 1.320 365 Y HN 0.096 nan 8.280 nan 0.000 0.518 366 D N 2.369 122.890 120.400 0.202 0.000 2.662 366 D HA -0.073 4.569 4.640 0.003 0.000 0.237 366 D C -1.820 174.563 176.300 0.137 0.000 1.154 366 D CA -0.847 53.276 54.000 0.206 0.000 0.861 366 D CB 0.721 41.777 40.800 0.427 0.000 1.146 366 D HN 0.193 nan 8.370 nan 0.000 0.518 367 P HA -0.109 nan 4.420 nan 0.000 0.223 367 P C 0.724 178.062 177.300 0.063 0.000 1.144 367 P CA 1.258 64.389 63.100 0.052 0.000 0.783 367 P CB 0.100 31.834 31.700 0.057 0.000 0.771 368 A N -1.190 121.698 122.820 0.114 0.000 2.169 368 A HA 0.033 4.355 4.320 0.003 0.000 0.212 368 A C 1.064 178.619 177.584 -0.049 0.000 1.153 368 A CA 0.105 52.160 52.037 0.030 0.000 0.756 368 A CB -1.015 18.039 19.000 0.089 0.000 0.813 368 A HN 0.133 nan 8.150 nan 0.000 0.471 369 L N 0.154 121.380 121.223 0.004 0.000 2.490 369 L HA 0.084 4.425 4.340 0.003 0.000 0.274 369 L C -1.361 175.446 176.870 -0.104 0.000 1.201 369 L CA -1.357 53.468 54.840 -0.026 0.000 0.869 369 L CB 0.610 42.688 42.059 0.032 0.000 1.123 369 L HN 0.085 nan 8.230 nan 0.000 0.484 370 P HA -0.209 nan 4.420 nan 0.000 0.216 370 P C 1.560 178.799 177.300 -0.103 0.000 1.150 370 P CA 1.464 64.454 63.100 -0.184 0.000 0.843 370 P CB 0.141 31.757 31.700 -0.140 0.000 0.787 371 S N -1.963 113.707 115.700 -0.050 0.000 2.419 371 S HA -0.103 4.369 4.470 0.003 0.000 0.233 371 S C 1.702 176.320 174.600 0.030 0.000 1.016 371 S CA 1.092 59.285 58.200 -0.012 0.000 0.974 371 S CB -0.986 62.212 63.200 -0.003 0.000 0.786 371 S HN -0.019 nan 8.310 nan 0.000 0.492 372 M N 0.891 120.509 119.600 0.030 0.000 2.556 372 M HA 0.280 4.762 4.480 0.003 0.000 0.245 372 M C 0.515 176.841 176.300 0.044 0.000 1.128 372 M CA 0.194 55.534 55.300 0.066 0.000 1.069 372 M CB -0.845 31.794 32.600 0.066 0.000 1.469 372 M HN 0.267 nan 8.290 nan 0.000 0.494 373 R N 0.900 121.392 120.500 -0.015 0.000 2.585 373 R HA 0.307 4.649 4.340 0.003 0.000 0.275 373 R C 0.242 176.588 176.300 0.076 0.000 1.018 373 R CA -0.009 56.092 56.100 0.001 0.000 1.072 373 R CB 0.393 30.647 30.300 -0.076 0.000 0.953 373 R HN 0.188 nan 8.270 nan 0.000 0.419 374 A N 2.680 125.563 122.820 0.104 0.000 2.261 374 A HA 0.573 4.895 4.320 0.003 0.000 0.323 374 A C -0.258 177.411 177.584 0.141 0.000 1.107 374 A CA -0.780 51.309 52.037 0.088 0.000 0.883 374 A CB 0.988 20.016 19.000 0.046 0.000 1.251 374 A HN 0.561 nan 8.150 nan 0.000 0.502 375 V N -2.131 117.858 119.914 0.125 0.000 2.612 375 V HA 0.844 4.966 4.120 0.003 0.000 0.301 375 V C -0.671 175.564 176.094 0.234 0.000 1.046 375 V CA -0.642 61.755 62.300 0.162 0.000 0.946 375 V CB 1.127 33.014 31.823 0.107 0.000 1.003 375 V HN 0.979 nan 8.190 nan 0.000 0.459 376 F N 6.306 126.328 119.950 0.120 0.000 2.585 376 F HA 0.816 5.345 4.527 0.003 0.000 0.319 376 F C -1.183 174.703 175.800 0.144 0.000 1.165 376 F CA -0.799 57.302 58.000 0.170 0.000 0.949 376 F CB 1.722 40.909 39.000 0.311 0.000 1.218 376 F HN 0.831 nan 8.300 nan 0.000 0.453 377 L N 3.742 124.581 121.223 -0.641 0.000 2.469 377 L HA 1.098 5.439 4.340 0.003 0.000 0.256 377 L C -1.560 174.906 176.870 -0.673 0.000 1.006 377 L CA -0.967 53.565 54.840 -0.514 0.000 0.832 377 L CB 1.660 43.616 42.059 -0.173 0.000 1.421 377 L HN 0.785 nan 8.230 nan 0.000 0.410 378 A N 1.206 123.787 122.820 -0.399 0.000 2.594 378 A HA 0.869 5.191 4.320 0.003 0.000 0.295 378 A C -1.695 175.818 177.584 -0.119 0.000 1.071 378 A CA -0.369 51.513 52.037 -0.259 0.000 0.685 378 A CB 2.087 20.956 19.000 -0.218 0.000 1.285 378 A HN 0.887 nan 8.150 nan 0.000 0.405 379 Q N 0.616 120.366 119.800 -0.083 0.000 2.386 379 Q HA 0.617 4.959 4.340 0.003 0.000 0.274 379 Q C -0.682 175.286 176.000 -0.053 0.000 1.011 379 Q CA 0.277 56.041 55.803 -0.065 0.000 0.867 379 Q CB 2.072 30.765 28.738 -0.075 0.000 1.409 379 Q HN 2.441 nan 8.270 nan 0.000 0.395 380 G N 2.464 111.232 108.800 -0.054 0.000 2.337 380 G HA2 0.186 4.147 3.960 0.003 0.000 0.298 380 G HA3 0.186 4.147 3.960 0.003 0.000 0.298 380 G C -2.676 172.177 174.900 -0.078 0.000 1.335 380 G CA -0.232 44.826 45.100 -0.070 0.000 0.875 380 G HN 0.358 nan 8.290 nan 0.000 0.579 381 P HA 0.019 nan 4.420 nan 0.000 0.219 381 P C 0.385 177.674 177.300 -0.019 0.000 1.146 381 P CA 1.318 64.338 63.100 -0.133 0.000 0.808 381 P CB 0.239 31.701 31.700 -0.396 0.000 0.779 382 D N -0.830 119.578 120.400 0.014 0.000 2.363 382 D HA 0.197 4.839 4.640 0.003 0.000 0.214 382 D C 0.697 177.012 176.300 0.025 0.000 1.093 382 D CA 0.178 54.213 54.000 0.058 0.000 0.837 382 D CB 0.672 41.535 40.800 0.105 0.000 0.948 382 D HN 0.252 nan 8.370 nan 0.000 0.507 383 L N 0.465 121.692 121.223 0.006 0.000 2.333 383 L HA 0.552 4.893 4.340 0.003 0.000 0.269 383 L C 0.509 177.377 176.870 -0.004 0.000 1.010 383 L CA -1.025 53.818 54.840 0.005 0.000 0.818 383 L CB 1.778 43.838 42.059 0.002 0.000 1.306 383 L HN -0.188 nan 8.230 nan 0.000 0.430 384 A N 1.635 124.455 122.820 -0.000 0.000 2.409 384 A HA 0.372 4.693 4.320 0.003 0.000 0.246 384 A C -0.456 177.119 177.584 -0.014 0.000 1.099 384 A CA 0.058 52.092 52.037 -0.006 0.000 0.789 384 A CB 0.215 19.213 19.000 -0.003 0.000 1.053 384 A HN 0.736 nan 8.150 nan 0.000 0.503 385 Q N -0.679 119.111 119.800 -0.017 0.000 2.310 385 Q HA 0.503 4.845 4.340 0.003 0.000 0.270 385 Q C 0.266 176.252 176.000 -0.024 0.000 1.025 385 Q CA 0.016 55.803 55.803 -0.027 0.000 0.772 385 Q CB 1.879 30.601 28.738 -0.027 0.000 1.253 385 Q HN 1.741 nan 8.270 nan 0.000 0.450 386 G N 2.402 111.184 108.800 -0.030 0.000 2.246 386 G HA2 -0.313 3.648 3.960 0.003 0.000 0.273 386 G HA3 -0.313 3.648 3.960 0.003 0.000 0.273 386 G C -0.276 174.617 174.900 -0.011 0.000 1.055 386 G CA 0.511 45.597 45.100 -0.023 0.000 0.851 386 G HN 0.414 nan 8.290 nan 0.000 0.500 387 K N -0.176 120.220 120.400 -0.007 0.000 2.259 387 K HA 0.704 5.026 4.320 0.003 0.000 0.249 387 K C -0.338 176.269 176.600 0.012 0.000 0.942 387 K CA -0.538 55.750 56.287 0.001 0.000 0.816 387 K CB 1.313 33.813 32.500 0.001 0.000 1.155 387 K HN 0.063 nan 8.250 nan 0.000 0.428 388 T N 3.447 118.007 114.554 0.011 0.000 2.841 388 T HA 0.467 4.819 4.350 0.003 0.000 0.283 388 T C -0.687 174.014 174.700 0.003 0.000 1.000 388 T CA -0.694 61.416 62.100 0.018 0.000 0.977 388 T CB 0.731 69.608 68.868 0.016 0.000 0.979 388 T HN 0.359 nan 8.240 nan 0.000 0.446 389 L N 3.510 124.737 121.223 0.006 0.000 2.334 389 L HA 0.542 4.883 4.340 0.003 0.000 0.273 389 L C -2.349 174.478 176.870 -0.072 0.000 1.013 389 L CA -2.704 52.113 54.840 -0.039 0.000 0.816 389 L CB 1.602 43.624 42.059 -0.060 0.000 1.278 389 L HN 0.342 nan 8.230 nan 0.000 0.431 390 P HA 0.035 nan 4.420 nan 0.000 0.270 390 P C -0.054 177.050 177.300 -0.326 0.000 1.223 390 P CA -0.236 62.755 63.100 -0.181 0.000 0.785 390 P CB 0.397 32.023 31.700 -0.124 0.000 0.923 391 G N 0.857 109.176 108.800 -0.801 0.000 2.484 391 G HA2 0.405 4.367 3.960 0.003 0.000 0.235 391 G HA3 0.405 4.367 3.960 0.003 0.000 0.235 391 G C -0.713 173.741 174.900 -0.744 0.000 1.282 391 G CA -0.041 44.053 45.100 -1.678 0.000 0.857 391 G HN 0.532 nan 8.290 nan 0.000 0.571 392 F N -0.589 119.013 119.950 -0.580 0.000 2.711 392 F HA 0.647 5.176 4.527 0.003 0.000 0.313 392 F C -1.034 174.787 175.800 0.035 0.000 1.141 392 F CA -1.678 56.211 58.000 -0.185 0.000 0.941 392 F CB 1.398 40.272 39.000 -0.210 0.000 1.349 392 F HN 0.485 nan 8.300 nan 0.000 0.464 393 D N 0.863 121.310 120.400 0.078 0.000 2.225 393 D HA 0.196 4.837 4.640 0.003 0.000 0.249 393 D C 0.914 177.217 176.300 0.005 0.000 1.052 393 D CA -0.407 53.606 54.000 0.022 0.000 0.909 393 D CB 1.055 41.931 40.800 0.126 0.000 1.186 393 D HN 0.663 nan 8.370 nan 0.000 0.431 394 N N 2.644 121.322 118.700 -0.036 0.000 2.443 394 N HA -0.179 4.562 4.740 0.003 0.000 0.184 394 N C 1.645 177.247 175.510 0.154 0.000 1.037 394 N CA 1.524 54.596 53.050 0.036 0.000 0.896 394 N CB -0.773 37.740 38.487 0.044 0.000 0.959 394 N HN 0.349 nan 8.380 nan 0.000 0.442 395 V N -2.398 117.605 119.914 0.149 0.000 2.867 395 V HA -0.108 4.014 4.120 0.003 0.000 0.260 395 V C 1.018 177.219 176.094 0.179 0.000 1.099 395 V CA 1.824 64.216 62.300 0.153 0.000 1.122 395 V CB -0.594 31.305 31.823 0.126 0.000 0.708 395 V HN -0.025 nan 8.190 nan 0.000 0.490 396 D N 0.427 120.958 120.400 0.219 0.000 2.347 396 D HA 0.043 4.685 4.640 0.003 0.000 0.213 396 D C 2.104 178.479 176.300 0.124 0.000 0.985 396 D CA 0.890 54.991 54.000 0.167 0.000 0.879 396 D CB 0.296 41.190 40.800 0.157 0.000 0.919 396 D HN 0.470 nan 8.370 nan 0.000 0.526 397 V N 0.646 120.684 119.914 0.206 0.000 2.427 397 V HA -0.256 3.866 4.120 0.003 0.000 0.248 397 V C 2.131 178.309 176.094 0.141 0.000 1.051 397 V CA 1.136 63.539 62.300 0.171 0.000 1.048 397 V CB -0.679 31.314 31.823 0.284 0.000 0.666 397 V HN 0.198 nan 8.190 nan 0.000 0.456 398 Y N 1.768 122.098 120.300 0.049 0.000 2.128 398 Y HA -0.292 4.259 4.550 0.003 0.000 0.284 398 Y C 2.403 178.298 175.900 -0.009 0.000 1.154 398 Y CA 1.761 59.864 58.100 0.004 0.000 1.149 398 Y CB -0.509 37.941 38.460 -0.016 0.000 0.976 398 Y HN 0.157 nan 8.280 nan 0.000 0.505 399 A N 0.047 122.891 122.820 0.039 0.000 1.940 399 A HA -0.199 4.122 4.320 0.003 0.000 0.219 399 A C 2.182 179.686 177.584 -0.133 0.000 1.176 399 A CA 1.798 53.798 52.037 -0.061 0.000 0.631 399 A CB -1.190 17.826 19.000 0.025 0.000 0.814 399 A HN 0.585 nan 8.150 nan 0.000 0.446 400 L N -0.641 120.529 121.223 -0.089 0.000 2.027 400 L HA -0.093 4.249 4.340 0.003 0.000 0.206 400 L C 2.487 179.306 176.870 -0.085 0.000 1.074 400 L CA 2.064 56.864 54.840 -0.067 0.000 0.745 400 L CB -0.468 41.579 42.059 -0.019 0.000 0.898 400 L HN 0.423 nan 8.230 nan 0.000 0.433 401 M N -1.282 118.249 119.600 -0.114 0.000 2.117 401 M HA -0.196 4.286 4.480 0.003 0.000 0.262 401 M C 2.291 178.456 176.300 -0.225 0.000 1.065 401 M CA 1.778 56.995 55.300 -0.138 0.000 1.114 401 M CB -0.523 31.997 32.600 -0.135 0.000 1.361 401 M HN 0.269 nan 8.290 nan 0.000 0.408 402 S N 0.089 115.547 115.700 -0.403 0.000 2.370 402 S HA -0.181 4.291 4.470 0.003 0.000 0.226 402 S C 1.862 176.347 174.600 -0.191 0.000 1.033 402 S CA 1.423 59.400 58.200 -0.372 0.000 1.011 402 S CB -0.442 62.451 63.200 -0.512 0.000 0.852 402 S HN 0.422 nan 8.310 nan 0.000 0.457 403 R N 0.924 121.334 120.500 -0.150 0.000 2.073 403 R HA -0.001 4.341 4.340 0.003 0.000 0.234 403 R C 2.093 178.355 176.300 -0.062 0.000 1.134 403 R CA 1.179 57.227 56.100 -0.088 0.000 0.952 403 R CB -0.373 29.886 30.300 -0.068 0.000 0.850 403 R HN 0.362 nan 8.270 nan 0.000 0.433 404 L N 0.646 121.838 121.223 -0.053 0.000 2.275 404 L HA -0.126 4.216 4.340 0.003 0.000 0.215 404 L C 1.935 178.792 176.870 -0.022 0.000 1.119 404 L CA 0.785 55.614 54.840 -0.019 0.000 0.790 404 L CB -0.109 41.950 42.059 -0.000 0.000 0.919 404 L HN 0.284 nan 8.230 nan 0.000 0.443 405 L N -0.693 120.498 121.223 -0.054 0.000 2.585 405 L HA 0.212 4.554 4.340 0.003 0.000 0.226 405 L C 1.342 178.180 176.870 -0.053 0.000 1.113 405 L CA 0.300 55.110 54.840 -0.050 0.000 0.876 405 L CB -0.178 41.837 42.059 -0.073 0.000 1.072 405 L HN 0.391 nan 8.230 nan 0.000 0.468 406 G N 2.154 110.919 108.800 -0.059 0.000 2.273 406 G HA2 -0.290 3.672 3.960 0.003 0.000 0.280 406 G HA3 -0.290 3.672 3.960 0.003 0.000 0.280 406 G C 0.145 175.011 174.900 -0.057 0.000 1.047 406 G CA 0.687 45.754 45.100 -0.055 0.000 0.869 406 G HN 0.500 nan 8.290 nan 0.000 0.502 407 I N -2.652 117.876 120.570 -0.071 0.000 2.693 407 I HA 0.793 4.964 4.170 0.003 0.000 0.303 407 I C -2.162 173.920 176.117 -0.059 0.000 1.025 407 I CA -3.379 57.883 61.300 -0.063 0.000 1.086 407 I CB 2.185 40.144 38.000 -0.069 0.000 1.268 407 I HN -0.100 nan 8.210 nan 0.000 0.440 408 P HA 0.145 nan 4.420 nan 0.000 0.271 408 P C -0.411 176.892 177.300 0.004 0.000 1.220 408 P CA -0.074 63.016 63.100 -0.017 0.000 0.768 408 P CB 0.999 32.695 31.700 -0.006 0.000 0.848 409 A N 3.655 126.483 122.820 0.015 0.000 2.491 409 A HA 0.451 4.773 4.320 0.003 0.000 0.261 409 A C 0.910 178.595 177.584 0.168 0.000 1.101 409 A CA -0.200 51.902 52.037 0.108 0.000 0.772 409 A CB -0.528 18.529 19.000 0.096 0.000 1.043 409 A HN 0.687 nan 8.150 nan 0.000 0.501 410 A N 4.773 127.744 122.820 0.252 0.000 2.448 410 A HA 0.524 4.845 4.320 0.003 0.000 0.239 410 A C -2.133 175.476 177.584 0.041 0.000 1.080 410 A CA -0.963 51.127 52.037 0.089 0.000 0.779 410 A CB -0.622 18.378 19.000 -0.001 0.000 1.026 410 A HN 0.666 nan 8.150 nan 0.000 0.499 411 P HA 0.215 nan 4.420 nan 0.000 0.268 411 P C -0.740 176.513 177.300 -0.078 0.000 1.204 411 P CA 0.188 63.271 63.100 -0.027 0.000 0.768 411 P CB 0.345 32.023 31.700 -0.037 0.000 0.842 412 N N -0.044 118.627 118.700 -0.048 0.000 2.972 412 N HA 0.310 5.052 4.740 0.003 0.000 0.262 412 N C -0.549 174.965 175.510 0.008 0.000 1.478 412 N CA -0.755 52.252 53.050 -0.071 0.000 0.841 412 N CB 0.450 38.840 38.487 -0.163 0.000 1.512 412 N HN -0.035 nan 8.380 nan 0.000 0.548 413 D N -1.256 119.170 120.400 0.044 0.000 2.339 413 D HA 0.201 4.843 4.640 0.003 0.000 0.217 413 D C 0.637 176.990 176.300 0.089 0.000 1.050 413 D CA 0.292 54.349 54.000 0.095 0.000 0.856 413 D CB -0.139 40.755 40.800 0.157 0.000 0.922 413 D HN 0.573 nan 8.370 nan 0.000 0.518 414 G N 0.126 108.977 108.800 0.085 0.000 2.557 414 G HA2 0.198 4.160 3.960 0.003 0.000 0.292 414 G HA3 0.198 4.160 3.960 0.003 0.000 0.292 414 G C -0.136 174.809 174.900 0.075 0.000 1.237 414 G CA -0.373 44.785 45.100 0.097 0.000 0.978 414 G HN -0.041 nan 8.290 nan 0.000 0.498 415 N N -0.076 118.661 118.700 0.062 0.000 2.446 415 N HA 0.360 5.102 4.740 0.003 0.000 0.265 415 N C -1.792 173.722 175.510 0.008 0.000 0.975 415 N CA -2.115 50.955 53.050 0.033 0.000 0.928 415 N CB 2.381 40.884 38.487 0.026 0.000 1.160 415 N HN -0.051 nan 8.380 nan 0.000 0.495 416 P HA 0.011 nan 4.420 nan 0.000 0.223 416 P C 0.788 178.060 177.300 -0.046 0.000 1.151 416 P CA 0.637 63.727 63.100 -0.017 0.000 0.787 416 P CB 0.294 31.990 31.700 -0.006 0.000 0.788 417 A N -0.586 122.210 122.820 -0.040 0.000 1.969 417 A HA -0.144 4.177 4.320 0.003 0.000 0.218 417 A C 2.155 179.685 177.584 -0.091 0.000 1.169 417 A CA 2.029 54.034 52.037 -0.053 0.000 0.635 417 A CB -1.799 17.180 19.000 -0.035 0.000 0.810 417 A HN 0.159 nan 8.150 nan 0.000 0.445 418 T N 0.202 114.687 114.554 -0.114 0.000 2.720 418 T HA -0.070 4.282 4.350 0.003 0.000 0.268 418 T C 1.398 175.917 174.700 -0.302 0.000 1.037 418 T CA 1.479 63.462 62.100 -0.196 0.000 1.144 418 T CB -0.237 68.504 68.868 -0.213 0.000 0.864 418 T HN 0.376 nan 8.240 nan 0.000 0.444 419 L N 0.390 121.435 121.223 -0.297 0.000 2.728 419 L HA 0.332 4.674 4.340 0.003 0.000 0.238 419 L C 1.766 178.536 176.870 -0.167 0.000 1.143 419 L CA -0.081 54.566 54.840 -0.322 0.000 0.937 419 L CB -0.189 41.633 42.059 -0.396 0.000 1.225 419 L HN 0.214 nan 8.230 nan 0.000 0.507 420 L N 0.846 121.995 121.223 -0.124 0.000 2.042 420 L HA -0.163 4.178 4.340 0.003 0.000 0.210 420 L C -0.251 176.579 176.870 -0.067 0.000 1.076 420 L CA 1.568 56.361 54.840 -0.078 0.000 0.749 420 L CB -1.535 40.488 42.059 -0.061 0.000 0.893 420 L HN 0.278 nan 8.230 nan 0.000 0.432 421 P HA -0.120 nan 4.420 nan 0.000 0.228 421 P C 1.168 178.441 177.300 -0.044 0.000 1.151 421 P CA 1.197 64.260 63.100 -0.060 0.000 0.770 421 P CB -0.007 31.649 31.700 -0.073 0.000 0.786 422 A N -1.074 121.717 122.820 -0.048 0.000 2.119 422 A HA -0.003 4.319 4.320 0.003 0.000 0.217 422 A C 1.059 178.649 177.584 0.011 0.000 1.153 422 A CA 0.440 52.480 52.037 0.006 0.000 0.692 422 A CB -0.991 18.041 19.000 0.054 0.000 0.799 422 A HN 0.148 nan 8.150 nan 0.000 0.458 423 L N -0.839 120.380 121.223 -0.007 0.000 2.417 423 L HA 0.232 4.574 4.340 0.003 0.000 0.268 423 L C 1.790 178.658 176.870 -0.002 0.000 1.158 423 L CA -0.464 54.375 54.840 -0.001 0.000 0.819 423 L CB 0.593 42.646 42.059 -0.009 0.000 1.112 423 L HN 0.370 nan 8.230 nan 0.000 0.458 424 R N 1.508 122.011 120.500 0.003 0.000 2.081 424 R HA -0.051 4.291 4.340 0.003 0.000 0.235 424 R C 0.669 176.969 176.300 -0.001 0.000 1.131 424 R CA 1.273 57.374 56.100 0.002 0.000 0.960 424 R CB 0.233 30.538 30.300 0.008 0.000 0.856 424 R HN 0.503 nan 8.270 nan 0.000 0.436 425 M N 0.000 119.600 119.600 -0.000 0.000 2.572 425 M HA 0.000 4.482 4.480 0.003 0.000 0.227 425 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 425 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 425 M HN 0.000 nan 8.290 nan 0.000 0.411