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 2oau_1_F DATA FIRST_RESID 27 DATA SEQUENCE YAVNIVAALA IIIVGLIIAR MISNAVNRLM ISRKIDATVA DFLSALVRYG DATA SEQUENCE IIAFTLIAAL GRVGVQTASV IAVLGAAGLA VGLALQGSLS NLAAGVLLVM DATA SEQUENCE FRPFRAGEYV DLGGVAGTVL SVQIFSTTMR TADGKIIVIP NGKIIAGNII DATA SEQUENCE NFSREPVRRN EFIIGVAYDS DIDQVKQILT NIIQSEDRIL KDREMTVRLN DATA SEQUENCE ELGASSINFV VRVWSNSGDL QNVYWDVLER IKREFDAAGI SFPYPQMDVN DATA SEQUENCE FKRV 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 27 Y HA 0.000 nan 4.550 nan 0.000 0.201 27 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 27 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 27 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 28 A N 0.330 123.247 122.820 0.162 0.000 1.898 28 A HA -0.044 4.276 4.320 0.000 0.000 0.216 28 A C 1.963 179.574 177.584 0.045 0.000 1.181 28 A CA 2.355 54.440 52.037 0.081 0.000 0.620 28 A CB -0.953 18.083 19.000 0.059 0.000 0.819 28 A HN 0.193 nan 8.150 nan 0.000 0.442 29 V N 1.146 121.086 119.914 0.043 0.000 2.407 29 V HA -0.256 3.864 4.120 0.000 0.000 0.248 29 V C 2.222 178.316 176.094 -0.000 0.000 1.055 29 V CA 2.003 64.315 62.300 0.019 0.000 1.049 29 V CB -0.978 30.857 31.823 0.020 0.000 0.662 29 V HN 0.550 nan 8.190 nan 0.000 0.455 30 N N 0.294 118.987 118.700 -0.012 0.000 2.135 30 N HA -0.003 4.737 4.740 0.000 0.000 0.186 30 N C 1.851 177.338 175.510 -0.038 0.000 1.027 30 N CA 1.525 54.548 53.050 -0.045 0.000 0.849 30 N CB -0.120 38.307 38.487 -0.100 0.000 1.002 30 N HN 0.428 nan 8.380 nan 0.000 0.425 31 I N 0.709 121.266 120.570 -0.022 0.000 2.439 31 I HA -0.152 4.018 4.170 0.000 0.000 0.251 31 I C 2.083 178.192 176.117 -0.015 0.000 1.139 31 I CA 0.568 61.858 61.300 -0.018 0.000 1.438 31 I CB -0.104 37.896 38.000 0.001 0.000 1.085 31 I HN -0.115 nan 8.210 nan 0.000 0.427 32 V N 1.112 121.021 119.914 -0.007 0.000 2.358 32 V HA -0.233 3.887 4.120 0.000 0.000 0.246 32 V C 2.738 178.823 176.094 -0.015 0.000 1.047 32 V CA 1.901 64.197 62.300 -0.007 0.000 1.035 32 V CB -0.849 30.974 31.823 0.000 0.000 0.658 32 V HN 0.468 nan 8.190 nan 0.000 0.452 33 A N -0.002 122.807 122.820 -0.018 0.000 1.933 33 A HA -0.089 4.231 4.320 0.000 0.000 0.218 33 A C 2.410 179.972 177.584 -0.036 0.000 1.175 33 A CA 1.983 54.006 52.037 -0.024 0.000 0.628 33 A CB -0.684 18.302 19.000 -0.024 0.000 0.814 33 A HN 0.551 nan 8.150 nan 0.000 0.444 34 A N -0.158 122.637 122.820 -0.041 0.000 1.898 34 A HA -0.016 4.304 4.320 0.000 0.000 0.216 34 A C 2.157 179.710 177.584 -0.052 0.000 1.181 34 A CA 1.476 53.481 52.037 -0.054 0.000 0.620 34 A CB -0.586 18.383 19.000 -0.053 0.000 0.819 34 A HN 0.470 nan 8.150 nan 0.000 0.442 35 L N -0.812 120.388 121.223 -0.038 0.000 2.056 35 L HA -0.144 4.196 4.340 0.000 0.000 0.207 35 L C 3.068 179.918 176.870 -0.033 0.000 1.078 35 L CA 0.966 55.785 54.840 -0.034 0.000 0.749 35 L CB -0.597 41.448 42.059 -0.023 0.000 0.901 35 L HN 0.416 nan 8.230 nan 0.000 0.433 36 A N 0.385 123.187 122.820 -0.029 0.000 1.933 36 A HA -0.172 4.148 4.320 0.000 0.000 0.218 36 A C 2.230 179.794 177.584 -0.032 0.000 1.175 36 A CA 1.536 53.559 52.037 -0.024 0.000 0.628 36 A CB -0.632 18.357 19.000 -0.018 0.000 0.814 36 A HN 0.372 nan 8.150 nan 0.000 0.444 37 I N -0.445 120.096 120.570 -0.047 0.000 2.286 37 I HA -0.212 3.959 4.170 0.000 0.000 0.245 37 I C 2.226 178.294 176.117 -0.081 0.000 1.104 37 I CA 1.082 62.341 61.300 -0.068 0.000 1.397 37 I CB -0.311 37.631 38.000 -0.096 0.000 1.072 37 I HN 0.291 nan 8.210 nan 0.000 0.417 38 I N 0.862 121.385 120.570 -0.077 0.000 2.286 38 I HA -0.300 3.870 4.170 0.000 0.000 0.248 38 I C 2.445 178.532 176.117 -0.050 0.000 1.115 38 I CA 1.659 62.915 61.300 -0.075 0.000 1.392 38 I CB -0.274 37.688 38.000 -0.064 0.000 1.065 38 I HN 0.179 nan 8.210 nan 0.000 0.418 39 I N -0.021 120.527 120.570 -0.036 0.000 2.202 39 I HA -0.216 3.954 4.170 0.000 0.000 0.242 39 I C 2.504 178.612 176.117 -0.015 0.000 1.091 39 I CA 1.065 62.352 61.300 -0.022 0.000 1.368 39 I CB -0.399 37.591 38.000 -0.016 0.000 1.058 39 I HN 0.005 nan 8.210 nan 0.000 0.410 40 V N 1.256 121.160 119.914 -0.017 0.000 2.490 40 V HA -0.192 3.928 4.120 0.000 0.000 0.250 40 V C 2.564 178.659 176.094 0.002 0.000 1.061 40 V CA 2.099 64.397 62.300 -0.005 0.000 1.064 40 V CB -1.355 30.466 31.823 -0.004 0.000 0.670 40 V HN 0.579 nan 8.190 nan 0.000 0.461 41 G N -0.286 108.503 108.800 -0.018 0.000 2.394 41 G HA2 -0.147 3.814 3.960 0.000 0.000 0.215 41 G HA3 -0.147 3.814 3.960 0.000 0.000 0.215 41 G C 1.563 176.471 174.900 0.013 0.000 1.165 41 G CA 0.679 45.775 45.100 -0.007 0.000 0.784 41 G HN 0.459 nan 8.290 nan 0.000 0.535 42 L N 0.918 122.141 121.223 -0.001 0.000 2.056 42 L HA -0.010 4.330 4.340 0.000 0.000 0.207 42 L C 2.912 179.794 176.870 0.020 0.000 1.078 42 L CA 1.185 56.031 54.840 0.010 0.000 0.749 42 L CB -0.531 41.527 42.059 -0.002 0.000 0.901 42 L HN 0.401 nan 8.230 nan 0.000 0.433 43 I N -0.774 119.805 120.570 0.015 0.000 2.252 43 I HA -0.243 3.927 4.170 0.000 0.000 0.245 43 I C 2.523 178.654 176.117 0.024 0.000 1.102 43 I CA 1.692 63.002 61.300 0.017 0.000 1.385 43 I CB -0.641 37.366 38.000 0.012 0.000 1.064 43 I HN 0.230 nan 8.210 nan 0.000 0.414 44 I N 0.584 121.173 120.570 0.031 0.000 2.439 44 I HA -0.024 4.146 4.170 0.000 0.000 0.251 44 I C 2.756 178.900 176.117 0.044 0.000 1.139 44 I CA 1.339 62.662 61.300 0.039 0.000 1.438 44 I CB -0.742 37.289 38.000 0.052 0.000 1.085 44 I HN 0.180 nan 8.210 nan 0.000 0.427 45 A N 1.525 124.377 122.820 0.052 0.000 1.902 45 A HA -0.168 4.152 4.320 0.000 0.000 0.217 45 A C 2.387 179.999 177.584 0.046 0.000 1.181 45 A CA 1.704 53.777 52.037 0.060 0.000 0.623 45 A CB -0.569 18.477 19.000 0.075 0.000 0.818 45 A HN 0.367 nan 8.150 nan 0.000 0.443 46 R N -0.821 119.702 120.500 0.040 0.000 2.092 46 R HA 0.092 4.432 4.340 0.000 0.000 0.231 46 R C 2.218 178.531 176.300 0.022 0.000 1.119 46 R CA 1.643 57.762 56.100 0.031 0.000 0.970 46 R CB -0.453 29.864 30.300 0.028 0.000 0.864 46 R HN 0.619 nan 8.270 nan 0.000 0.440 47 M N -0.721 118.892 119.600 0.022 0.000 2.132 47 M HA -0.092 4.388 4.480 0.000 0.000 0.263 47 M C 1.935 178.243 176.300 0.014 0.000 1.065 47 M CA 1.514 56.824 55.300 0.017 0.000 1.122 47 M CB -0.189 32.422 32.600 0.017 0.000 1.365 47 M HN 0.096 nan 8.290 nan 0.000 0.411 48 I N -0.879 119.701 120.570 0.017 0.000 2.439 48 I HA -0.229 3.941 4.170 0.000 0.000 0.251 48 I C 2.682 178.801 176.117 0.004 0.000 1.139 48 I CA 0.897 62.204 61.300 0.011 0.000 1.438 48 I CB -0.343 37.666 38.000 0.016 0.000 1.085 48 I HN 0.287 nan 8.210 nan 0.000 0.427 49 S N 0.882 116.584 115.700 0.004 0.000 2.368 49 S HA -0.227 4.243 4.470 0.000 0.000 0.224 49 S C 1.859 176.456 174.600 -0.006 0.000 1.029 49 S CA 1.859 60.054 58.200 -0.008 0.000 0.988 49 S CB -0.480 62.715 63.200 -0.008 0.000 0.838 49 S HN 0.489 nan 8.310 nan 0.000 0.462 50 N N 0.074 118.776 118.700 0.002 0.000 2.244 50 N HA -0.068 4.672 4.740 0.000 0.000 0.183 50 N C 1.829 177.340 175.510 0.002 0.000 1.016 50 N CA 0.888 53.940 53.050 0.003 0.000 0.866 50 N CB -0.297 38.194 38.487 0.007 0.000 0.980 50 N HN 0.483 nan 8.380 nan 0.000 0.430 51 A N 0.442 123.263 122.820 0.002 0.000 1.898 51 A HA -0.036 4.284 4.320 0.000 0.000 0.216 51 A C 2.281 179.865 177.584 -0.001 0.000 1.181 51 A CA 0.902 52.940 52.037 0.001 0.000 0.620 51 A CB -0.615 18.386 19.000 0.002 0.000 0.819 51 A HN 0.189 nan 8.150 nan 0.000 0.442 52 V N 0.712 120.624 119.914 -0.004 0.000 2.407 52 V HA -0.254 3.866 4.120 0.000 0.000 0.248 52 V C 2.240 178.331 176.094 -0.005 0.000 1.055 52 V CA 2.287 64.583 62.300 -0.007 0.000 1.049 52 V CB -1.072 30.742 31.823 -0.014 0.000 0.662 52 V HN 0.587 nan 8.190 nan 0.000 0.455 53 N N -0.139 118.559 118.700 -0.004 0.000 2.270 53 N HA -0.083 4.657 4.740 0.000 0.000 0.181 53 N C 1.953 177.463 175.510 0.000 0.000 1.016 53 N CA 0.951 54.000 53.050 -0.002 0.000 0.870 53 N CB -0.176 38.310 38.487 -0.001 0.000 0.979 53 N HN 0.420 nan 8.380 nan 0.000 0.431 54 R N 0.073 120.573 120.500 0.000 0.000 2.081 54 R HA -0.006 4.334 4.340 0.000 0.000 0.235 54 R C 1.908 178.209 176.300 0.001 0.000 1.131 54 R CA 0.942 57.042 56.100 0.001 0.000 0.960 54 R CB -0.409 29.892 30.300 0.001 0.000 0.856 54 R HN 0.248 nan 8.270 nan 0.000 0.436 55 L N -0.046 121.177 121.223 -0.000 0.000 2.093 55 L HA -0.124 4.217 4.340 0.000 0.000 0.208 55 L C 2.568 179.438 176.870 -0.000 0.000 1.085 55 L CA 0.784 55.624 54.840 -0.000 0.000 0.755 55 L CB -0.359 41.699 42.059 -0.001 0.000 0.904 55 L HN 0.207 nan 8.230 nan 0.000 0.435 56 M N -0.393 119.207 119.600 0.000 0.000 2.086 56 M HA -0.219 4.261 4.480 0.000 0.000 0.261 56 M C 2.430 178.731 176.300 0.001 0.000 1.067 56 M CA 1.863 57.164 55.300 0.001 0.000 1.116 56 M CB -0.649 31.952 32.600 0.002 0.000 1.348 56 M HN 0.284 nan 8.290 nan 0.000 0.407 57 I N -0.801 119.769 120.570 0.001 0.000 2.286 57 I HA -0.252 3.919 4.170 0.000 0.000 0.245 57 I C 2.637 178.755 176.117 0.001 0.000 1.104 57 I CA 1.196 62.497 61.300 0.001 0.000 1.397 57 I CB 0.016 38.017 38.000 0.002 0.000 1.072 57 I HN 0.237 nan 8.210 nan 0.000 0.417 58 S N 0.397 116.097 115.700 0.001 0.000 2.356 58 S HA -0.226 4.244 4.470 0.000 0.000 0.223 58 S C 2.010 176.610 174.600 0.000 0.000 1.032 58 S CA 1.424 59.624 58.200 0.000 0.000 1.005 58 S CB -0.189 63.011 63.200 0.001 0.000 0.867 58 S HN 0.407 nan 8.310 nan 0.000 0.449 59 R N 1.552 122.052 120.500 -0.000 0.000 1.966 59 R HA 0.245 4.585 4.340 0.000 0.000 0.170 59 R C 0.337 176.636 176.300 -0.001 0.000 1.036 59 R CA 1.359 57.459 56.100 -0.000 0.000 1.316 59 R CB -0.152 30.148 30.300 -0.001 0.000 0.696 59 R HN 0.237 nan 8.270 nan 0.000 0.572 60 K N 0.558 120.957 120.400 -0.001 0.000 2.664 60 K HA 0.284 4.605 4.320 0.000 0.000 0.234 60 K C -1.266 175.333 176.600 -0.002 0.000 0.980 60 K CA -0.304 55.982 56.287 -0.002 0.000 0.996 60 K CB 0.583 33.081 32.500 -0.004 0.000 1.190 60 K HN 0.379 nan 8.250 nan 0.000 0.479 61 I N 2.203 122.773 120.570 -0.001 0.000 2.581 61 I HA 0.227 4.397 4.170 0.000 0.000 0.288 61 I C -0.878 175.238 176.117 -0.001 0.000 1.047 61 I CA 0.087 61.387 61.300 0.000 0.000 1.374 61 I CB 0.825 38.826 38.000 0.001 0.000 1.423 61 I HN 0.659 nan 8.210 nan 0.000 0.549 62 D N 5.601 126.001 120.400 0.001 0.000 2.602 62 D HA 0.294 4.934 4.640 0.000 0.000 0.245 62 D C 0.536 176.837 176.300 0.003 0.000 1.325 62 D CA -0.199 53.800 54.000 -0.002 0.000 0.952 62 D CB 2.167 42.964 40.800 -0.006 0.000 1.317 62 D HN 0.704 nan 8.370 nan 0.000 0.577 63 A N 2.905 125.726 122.820 0.001 0.000 1.915 63 A HA -0.254 4.066 4.320 0.000 0.000 0.220 63 A C 1.901 179.493 177.584 0.014 0.000 1.198 63 A CA 2.417 54.458 52.037 0.006 0.000 0.647 63 A CB -0.526 18.475 19.000 0.002 0.000 0.825 63 A HN 0.627 nan 8.150 nan 0.000 0.456 64 T N -0.849 113.705 114.554 0.000 0.000 2.812 64 T HA -0.055 4.295 4.350 0.000 0.000 0.264 64 T C 1.883 176.605 174.700 0.037 0.000 1.042 64 T CA 1.457 63.552 62.100 -0.008 0.000 1.140 64 T CB -0.366 68.464 68.868 -0.064 0.000 0.870 64 T HN 0.193 nan 8.240 nan 0.000 0.445 65 V N 1.618 121.548 119.914 0.027 0.000 2.379 65 V HA -0.073 4.048 4.120 0.000 0.000 0.245 65 V C 2.876 179.007 176.094 0.061 0.000 1.044 65 V CA 1.605 63.936 62.300 0.051 0.000 1.036 65 V CB -1.134 30.701 31.823 0.021 0.000 0.664 65 V HN 0.503 nan 8.190 nan 0.000 0.453 66 A N -0.073 122.769 122.820 0.037 0.000 1.897 66 A HA -0.195 4.125 4.320 0.000 0.000 0.215 66 A C 1.973 179.572 177.584 0.026 0.000 1.181 66 A CA 1.889 53.940 52.037 0.024 0.000 0.620 66 A CB -0.557 18.451 19.000 0.013 0.000 0.821 66 A HN 0.515 nan 8.150 nan 0.000 0.443 67 D N -1.232 119.194 120.400 0.043 0.000 2.123 67 D HA -0.071 4.570 4.640 0.000 0.000 0.200 67 D C 1.573 177.907 176.300 0.056 0.000 0.976 67 D CA 0.969 54.993 54.000 0.041 0.000 0.831 67 D CB -0.388 40.444 40.800 0.055 0.000 0.974 67 D HN 0.388 nan 8.370 nan 0.000 0.469 68 F N 0.692 120.600 119.950 -0.071 0.000 2.206 68 F HA -0.044 4.483 4.527 0.000 0.000 0.298 68 F C 2.037 177.775 175.800 -0.104 0.000 1.090 68 F CA 0.517 58.462 58.000 -0.092 0.000 1.323 68 F CB -0.180 38.782 39.000 -0.063 0.000 1.028 68 F HN -0.102 nan 8.300 nan 0.000 0.492 69 L N -0.628 120.608 121.223 0.021 0.000 2.072 69 L HA -0.124 4.216 4.340 0.000 0.000 0.205 69 L C 2.391 179.192 176.870 -0.115 0.000 1.079 69 L CA 1.894 56.701 54.840 -0.055 0.000 0.752 69 L CB -1.043 41.019 42.059 0.005 0.000 0.906 69 L HN -0.020 nan 8.230 nan 0.000 0.436 70 S N -0.198 115.449 115.700 -0.088 0.000 2.382 70 S HA -0.101 4.370 4.470 0.000 0.000 0.228 70 S C 2.058 176.561 174.600 -0.162 0.000 1.027 70 S CA 0.998 59.144 58.200 -0.090 0.000 0.991 70 S CB -0.518 62.651 63.200 -0.052 0.000 0.823 70 S HN 0.634 nan 8.310 nan 0.000 0.469 71 A N 1.048 123.709 122.820 -0.265 0.000 1.929 71 A HA 0.061 4.382 4.320 0.000 0.000 0.216 71 A C 2.066 179.225 177.584 -0.710 0.000 1.176 71 A CA 0.969 52.706 52.037 -0.500 0.000 0.628 71 A CB -0.538 18.122 19.000 -0.566 0.000 0.816 71 A HN 0.406 nan 8.150 nan 0.000 0.444 72 L N -0.301 120.587 121.223 -0.559 0.000 2.156 72 L HA -0.051 4.289 4.340 0.000 0.000 0.208 72 L C 2.341 179.100 176.870 -0.186 0.000 1.095 72 L CA 1.434 56.020 54.840 -0.423 0.000 0.770 72 L CB -0.259 41.569 42.059 -0.385 0.000 0.914 72 L HN 0.153 nan 8.230 nan 0.000 0.439 73 V N -0.379 119.447 119.914 -0.147 0.000 2.358 73 V HA -0.256 3.864 4.120 0.000 0.000 0.246 73 V C 2.717 178.808 176.094 -0.004 0.000 1.047 73 V CA 1.979 64.245 62.300 -0.058 0.000 1.035 73 V CB -0.657 31.137 31.823 -0.049 0.000 0.658 73 V HN 0.479 nan 8.190 nan 0.000 0.452 74 R N -0.992 119.498 120.500 -0.016 0.000 2.081 74 R HA -0.170 4.170 4.340 0.000 0.000 0.235 74 R C 2.346 178.782 176.300 0.226 0.000 1.131 74 R CA 1.911 58.060 56.100 0.082 0.000 0.960 74 R CB -0.363 29.976 30.300 0.066 0.000 0.856 74 R HN 0.625 nan 8.270 nan 0.000 0.436 75 Y N -1.068 119.212 120.300 -0.033 0.000 2.242 75 Y HA -0.079 4.471 4.550 0.000 0.000 0.291 75 Y C 2.452 178.351 175.900 -0.002 0.000 1.137 75 Y CA 0.198 58.282 58.100 -0.027 0.000 1.181 75 Y CB -0.130 38.295 38.460 -0.059 0.000 0.989 75 Y HN 0.334 nan 8.280 nan 0.000 0.527 76 G N 0.591 109.490 108.800 0.165 0.000 2.402 76 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 76 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 76 G C 1.539 176.530 174.900 0.152 0.000 1.162 76 G CA 0.967 46.135 45.100 0.114 0.000 0.777 76 G HN 0.330 nan 8.290 nan 0.000 0.539 77 I N 1.539 122.200 120.570 0.152 0.000 2.226 77 I HA -0.171 3.999 4.170 0.000 0.000 0.245 77 I C 2.780 179.034 176.117 0.227 0.000 1.100 77 I CA 1.372 62.806 61.300 0.224 0.000 1.374 77 I CB -0.317 37.777 38.000 0.158 0.000 1.057 77 I HN 0.359 nan 8.210 nan 0.000 0.413 78 I N -0.479 120.168 120.570 0.128 0.000 2.353 78 I HA -0.117 4.053 4.170 0.000 0.000 0.248 78 I C 2.710 178.834 176.117 0.010 0.000 1.119 78 I CA 1.498 62.824 61.300 0.042 0.000 1.417 78 I CB -0.639 37.366 38.000 0.008 0.000 1.078 78 I HN 0.031 nan 8.210 nan 0.000 0.421 79 A N 1.712 124.561 122.820 0.048 0.000 1.902 79 A HA -0.221 4.099 4.320 0.000 0.000 0.217 79 A C 2.259 179.881 177.584 0.064 0.000 1.181 79 A CA 1.905 53.962 52.037 0.033 0.000 0.623 79 A CB -1.238 17.793 19.000 0.052 0.000 0.818 79 A HN 0.681 nan 8.150 nan 0.000 0.443 80 F N 1.614 121.562 119.950 -0.004 0.000 2.134 80 F HA -0.141 4.386 4.527 0.000 0.000 0.299 80 F C 2.186 177.981 175.800 -0.008 0.000 1.097 80 F CA 2.326 60.323 58.000 -0.004 0.000 1.264 80 F CB -1.089 37.911 39.000 -0.000 0.000 1.001 80 F HN 0.167 nan 8.300 nan 0.000 0.479 81 T N 2.091 116.334 114.554 -0.517 0.000 2.746 81 T HA -0.131 4.219 4.350 0.000 0.000 0.267 81 T C 2.212 176.708 174.700 -0.341 0.000 1.039 81 T CA 1.750 63.487 62.100 -0.605 0.000 1.142 81 T CB -0.531 68.155 68.868 -0.302 0.000 0.866 81 T HN 0.288 nan 8.240 nan 0.000 0.444 82 L N 0.261 121.369 121.223 -0.191 0.000 2.046 82 L HA -0.057 4.284 4.340 0.000 0.000 0.208 82 L C 2.458 179.257 176.870 -0.119 0.000 1.077 82 L CA 1.282 56.046 54.840 -0.127 0.000 0.747 82 L CB -0.640 41.370 42.059 -0.082 0.000 0.896 82 L HN 0.281 nan 8.230 nan 0.000 0.432 83 I N 0.086 120.592 120.570 -0.106 0.000 2.226 83 I HA -0.287 3.883 4.170 0.000 0.000 0.245 83 I C 2.815 178.876 176.117 -0.093 0.000 1.100 83 I CA 1.274 62.536 61.300 -0.063 0.000 1.374 83 I CB -0.500 37.503 38.000 0.004 0.000 1.057 83 I HN 0.189 nan 8.210 nan 0.000 0.413 84 A N 0.645 123.349 122.820 -0.193 0.000 1.972 84 A HA -0.135 4.186 4.320 0.000 0.000 0.219 84 A C 2.519 180.016 177.584 -0.144 0.000 1.169 84 A CA 1.836 53.757 52.037 -0.194 0.000 0.635 84 A CB -0.744 18.015 19.000 -0.403 0.000 0.810 84 A HN 0.444 nan 8.150 nan 0.000 0.446 85 A N -0.445 122.283 122.820 -0.153 0.000 1.872 85 A HA 0.039 4.359 4.320 0.000 0.000 0.214 85 A C 2.144 179.680 177.584 -0.080 0.000 1.187 85 A CA 1.293 53.264 52.037 -0.110 0.000 0.614 85 A CB -0.556 18.380 19.000 -0.108 0.000 0.826 85 A HN 0.446 nan 8.150 nan 0.000 0.442 86 L N -0.534 120.646 121.223 -0.072 0.000 2.131 86 L HA -0.149 4.191 4.340 0.000 0.000 0.210 86 L C 2.726 179.565 176.870 -0.052 0.000 1.092 86 L CA 0.989 55.796 54.840 -0.054 0.000 0.759 86 L CB -0.598 41.434 42.059 -0.044 0.000 0.903 86 L HN 0.527 nan 8.230 nan 0.000 0.435 87 G N -0.760 108.008 108.800 -0.053 0.000 2.440 87 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 87 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 87 G C 1.769 176.639 174.900 -0.050 0.000 1.154 87 G CA 0.225 45.299 45.100 -0.043 0.000 0.767 87 G HN 0.122 nan 8.290 nan 0.000 0.552 88 R N 0.183 120.648 120.500 -0.059 0.000 2.090 88 R HA 0.033 4.373 4.340 0.000 0.000 0.228 88 R C 2.728 178.984 176.300 -0.072 0.000 1.110 88 R CA 0.722 56.785 56.100 -0.061 0.000 0.973 88 R CB -0.963 29.300 30.300 -0.062 0.000 0.869 88 R HN 0.306 nan 8.270 nan 0.000 0.440 89 V N -0.209 119.663 119.914 -0.070 0.000 2.688 89 V HA -0.101 4.020 4.120 0.000 0.000 0.256 89 V C 1.344 177.384 176.094 -0.090 0.000 1.084 89 V CA 1.573 63.827 62.300 -0.077 0.000 1.103 89 V CB -0.694 31.093 31.823 -0.059 0.000 0.688 89 V HN 0.657 nan 8.190 nan 0.000 0.480 90 G N -0.315 108.439 108.800 -0.076 0.000 2.141 90 G HA2 -0.172 3.788 3.960 0.000 0.000 0.195 90 G HA3 -0.172 3.788 3.960 0.000 0.000 0.195 90 G C -0.124 174.743 174.900 -0.055 0.000 1.012 90 G CA -0.113 44.942 45.100 -0.075 0.000 0.696 90 G HN 0.440 nan 8.290 nan 0.000 0.508 91 V N 0.675 120.562 119.914 -0.044 0.000 2.370 91 V HA 0.534 4.654 4.120 0.000 0.000 0.279 91 V C 0.685 176.764 176.094 -0.025 0.000 1.029 91 V CA -0.789 61.492 62.300 -0.033 0.000 0.870 91 V CB 1.684 33.489 31.823 -0.030 0.000 0.984 91 V HN 0.433 nan 8.190 nan 0.000 0.451 92 Q N 3.412 123.201 119.800 -0.020 0.000 2.262 92 Q HA 0.092 4.432 4.340 0.000 0.000 0.272 92 Q C 1.151 177.145 176.000 -0.010 0.000 1.076 92 Q CA 0.584 56.379 55.803 -0.014 0.000 0.905 92 Q CB 0.991 29.723 28.738 -0.011 0.000 1.182 92 Q HN 0.948 nan 8.270 nan 0.000 0.390 93 T N 0.674 115.224 114.554 -0.007 0.000 3.129 93 T HA 0.188 4.538 4.350 0.000 0.000 0.251 93 T C 1.600 176.301 174.700 0.002 0.000 1.117 93 T CA 0.268 62.367 62.100 -0.003 0.000 1.034 93 T CB -0.014 68.854 68.868 0.000 0.000 0.968 93 T HN 0.549 nan 8.240 nan 0.000 0.526 94 A N 2.316 125.137 122.820 0.001 0.000 1.929 94 A HA -0.235 4.085 4.320 0.000 0.000 0.221 94 A C 2.664 180.250 177.584 0.004 0.000 1.211 94 A CA 2.497 54.535 52.037 0.003 0.000 0.657 94 A CB -1.480 17.521 19.000 0.001 0.000 0.827 94 A HN 0.619 nan 8.150 nan 0.000 0.462 95 S N -1.364 114.337 115.700 0.002 0.000 2.355 95 S HA -0.112 4.358 4.470 0.000 0.000 0.222 95 S C 1.916 176.519 174.600 0.004 0.000 1.031 95 S CA 1.608 59.809 58.200 0.002 0.000 0.993 95 S CB -0.581 62.620 63.200 0.000 0.000 0.859 95 S HN 0.504 nan 8.310 nan 0.000 0.453 96 V N 1.726 121.642 119.914 0.004 0.000 2.515 96 V HA -0.068 4.052 4.120 0.000 0.000 0.250 96 V C 2.273 178.374 176.094 0.012 0.000 1.058 96 V CA 1.436 63.740 62.300 0.007 0.000 1.064 96 V CB -0.524 31.303 31.823 0.006 0.000 0.675 96 V HN 0.518 nan 8.190 nan 0.000 0.461 97 I N 0.416 120.994 120.570 0.013 0.000 2.226 97 I HA -0.166 4.004 4.170 0.000 0.000 0.245 97 I C 2.673 178.797 176.117 0.012 0.000 1.100 97 I CA 1.961 63.270 61.300 0.016 0.000 1.374 97 I CB -1.611 36.399 38.000 0.016 0.000 1.057 97 I HN 0.366 nan 8.210 nan 0.000 0.413 98 A N 0.106 122.931 122.820 0.008 0.000 1.898 98 A HA -0.127 4.193 4.320 0.000 0.000 0.216 98 A C 2.545 180.133 177.584 0.007 0.000 1.181 98 A CA 1.556 53.597 52.037 0.007 0.000 0.620 98 A CB -0.954 18.049 19.000 0.005 0.000 0.819 98 A HN 0.227 nan 8.150 nan 0.000 0.442 99 V N -0.493 119.425 119.914 0.007 0.000 2.343 99 V HA -0.213 3.907 4.120 0.000 0.000 0.247 99 V C 2.502 178.601 176.094 0.010 0.000 1.051 99 V CA 1.953 64.257 62.300 0.008 0.000 1.036 99 V CB -0.577 31.251 31.823 0.007 0.000 0.654 99 V HN 0.553 nan 8.190 nan 0.000 0.451 100 L N 0.737 121.967 121.223 0.012 0.000 2.083 100 L HA -0.049 4.291 4.340 0.000 0.000 0.209 100 L C 2.365 179.242 176.870 0.012 0.000 1.083 100 L CA 2.276 57.125 54.840 0.015 0.000 0.752 100 L CB -1.109 40.962 42.059 0.020 0.000 0.899 100 L HN 0.317 nan 8.230 nan 0.000 0.433 101 G N -1.442 107.364 108.800 0.010 0.000 2.421 101 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 101 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 101 G C 1.625 176.529 174.900 0.006 0.000 1.171 101 G CA 0.734 45.838 45.100 0.008 0.000 0.775 101 G HN 0.565 nan 8.290 nan 0.000 0.543 102 A N 1.228 124.052 122.820 0.007 0.000 1.902 102 A HA 0.256 4.576 4.320 0.000 0.000 0.217 102 A C 2.829 180.417 177.584 0.007 0.000 1.181 102 A CA 2.304 54.345 52.037 0.006 0.000 0.623 102 A CB -0.846 18.157 19.000 0.005 0.000 0.818 102 A HN 0.809 nan 8.150 nan 0.000 0.443 103 A N -0.483 122.343 122.820 0.009 0.000 1.902 103 A HA 0.093 4.414 4.320 0.000 0.000 0.217 103 A C 2.406 179.997 177.584 0.012 0.000 1.181 103 A CA 1.988 54.032 52.037 0.011 0.000 0.623 103 A CB -1.382 17.627 19.000 0.014 0.000 0.818 103 A HN 0.744 nan 8.150 nan 0.000 0.443 104 G N -0.275 108.532 108.800 0.011 0.000 2.418 104 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 104 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 104 G C 1.460 176.364 174.900 0.008 0.000 1.158 104 G CA 1.167 46.273 45.100 0.010 0.000 0.771 104 G HN 0.503 nan 8.290 nan 0.000 0.545 105 L N 1.455 122.682 121.223 0.006 0.000 2.083 105 L HA 0.144 4.484 4.340 0.000 0.000 0.209 105 L C 2.980 179.853 176.870 0.005 0.000 1.083 105 L CA 2.064 56.907 54.840 0.003 0.000 0.752 105 L CB -0.778 41.282 42.059 0.002 0.000 0.899 105 L HN 0.231 nan 8.230 nan 0.000 0.433 106 A N -1.148 121.677 122.820 0.007 0.000 1.877 106 A HA -0.134 4.187 4.320 0.000 0.000 0.216 106 A C 2.240 179.830 177.584 0.011 0.000 1.186 106 A CA 1.945 53.987 52.037 0.008 0.000 0.620 106 A CB -1.077 17.929 19.000 0.010 0.000 0.822 106 A HN 0.295 nan 8.150 nan 0.000 0.443 107 V N -0.051 119.871 119.914 0.013 0.000 2.490 107 V HA -0.157 3.963 4.120 0.000 0.000 0.250 107 V C 2.735 178.838 176.094 0.015 0.000 1.061 107 V CA 1.807 64.117 62.300 0.017 0.000 1.064 107 V CB -1.336 30.499 31.823 0.020 0.000 0.670 107 V HN 0.619 nan 8.190 nan 0.000 0.461 108 G N -0.359 108.446 108.800 0.010 0.000 2.408 108 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 108 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 108 G C 1.576 176.478 174.900 0.003 0.000 1.150 108 G CA 0.644 45.748 45.100 0.006 0.000 0.776 108 G HN 0.455 nan 8.290 nan 0.000 0.542 109 L N 0.553 121.778 121.223 0.003 0.000 2.056 109 L HA -0.019 4.321 4.340 0.000 0.000 0.207 109 L C 3.409 180.280 176.870 0.002 0.000 1.078 109 L CA 1.003 55.843 54.840 -0.000 0.000 0.749 109 L CB -0.400 41.659 42.059 0.001 0.000 0.901 109 L HN 0.303 nan 8.230 nan 0.000 0.433 110 A N -0.197 122.628 122.820 0.008 0.000 1.902 110 A HA -0.205 4.115 4.320 0.000 0.000 0.217 110 A C 2.157 179.750 177.584 0.014 0.000 1.181 110 A CA 1.428 53.471 52.037 0.012 0.000 0.623 110 A CB -0.668 18.342 19.000 0.017 0.000 0.818 110 A HN 0.273 nan 8.150 nan 0.000 0.443 111 L N 0.023 121.256 121.223 0.017 0.000 2.191 111 L HA -0.204 4.136 4.340 0.000 0.000 0.212 111 L C 2.610 179.482 176.870 0.003 0.000 1.103 111 L CA 2.119 56.972 54.840 0.021 0.000 0.769 111 L CB -0.636 41.439 42.059 0.026 0.000 0.908 111 L HN 0.633 nan 8.230 nan 0.000 0.438 112 Q N -0.753 119.043 119.800 -0.008 0.000 2.181 112 Q HA -0.203 4.138 4.340 0.000 0.000 0.205 112 Q C 1.997 177.973 176.000 -0.041 0.000 0.980 112 Q CA 1.733 57.521 55.803 -0.025 0.000 0.862 112 Q CB -0.280 28.446 28.738 -0.021 0.000 0.905 112 Q HN 0.568 nan 8.270 nan 0.000 0.429 113 G N -0.054 108.728 108.800 -0.029 0.000 2.421 113 G HA2 -0.222 3.739 3.960 0.000 0.000 0.216 113 G HA3 -0.222 3.739 3.960 0.000 0.000 0.216 113 G C 1.482 176.338 174.900 -0.074 0.000 1.171 113 G CA 0.926 46.002 45.100 -0.040 0.000 0.775 113 G HN 0.410 nan 8.290 nan 0.000 0.543 114 S N 0.392 116.060 115.700 -0.054 0.000 2.406 114 S HA -0.012 4.458 4.470 0.000 0.000 0.228 114 S C 2.183 176.621 174.600 -0.270 0.000 1.020 114 S CA 0.536 58.675 58.200 -0.101 0.000 0.965 114 S CB -0.166 63.087 63.200 0.088 0.000 0.798 114 S HN 0.151 nan 8.310 nan 0.000 0.488 115 L N 1.511 122.648 121.223 -0.142 0.000 2.046 115 L HA -0.013 4.327 4.340 0.000 0.000 0.208 115 L C 2.624 179.373 176.870 -0.202 0.000 1.077 115 L CA 1.373 56.125 54.840 -0.147 0.000 0.747 115 L CB -0.995 41.025 42.059 -0.065 0.000 0.896 115 L HN 0.251 nan 8.230 nan 0.000 0.432 116 S N -0.717 114.885 115.700 -0.163 0.000 2.359 116 S HA -0.194 4.276 4.470 0.000 0.000 0.224 116 S C 1.943 176.422 174.600 -0.202 0.000 1.035 116 S CA 1.404 59.516 58.200 -0.146 0.000 1.018 116 S CB -0.254 62.885 63.200 -0.102 0.000 0.876 116 S HN 0.504 nan 8.310 nan 0.000 0.448 117 N N 1.299 119.831 118.700 -0.281 0.000 2.120 117 N HA -0.093 4.647 4.740 0.000 0.000 0.188 117 N C 1.843 177.084 175.510 -0.449 0.000 1.024 117 N CA 1.255 54.106 53.050 -0.331 0.000 0.852 117 N CB -0.545 37.725 38.487 -0.362 0.000 1.003 117 N HN 0.455 nan 8.380 nan 0.000 0.424 118 L N 0.926 121.730 121.223 -0.698 0.000 2.046 118 L HA -0.138 4.202 4.340 0.000 0.000 0.208 118 L C 2.260 179.011 176.870 -0.199 0.000 1.077 118 L CA 1.522 56.049 54.840 -0.522 0.000 0.747 118 L CB -0.332 41.468 42.059 -0.432 0.000 0.896 118 L HN 0.062 nan 8.230 nan 0.000 0.432 119 A N -0.075 122.640 122.820 -0.176 0.000 1.902 119 A HA -0.169 4.151 4.320 0.000 0.000 0.217 119 A C 2.461 179.984 177.584 -0.103 0.000 1.181 119 A CA 1.732 53.702 52.037 -0.111 0.000 0.623 119 A CB -1.086 17.851 19.000 -0.105 0.000 0.818 119 A HN 0.605 nan 8.150 nan 0.000 0.443 120 A N -0.474 122.279 122.820 -0.112 0.000 1.940 120 A HA 0.092 4.412 4.320 0.000 0.000 0.219 120 A C 2.410 179.957 177.584 -0.061 0.000 1.176 120 A CA 1.988 53.975 52.037 -0.084 0.000 0.631 120 A CB -1.403 17.554 19.000 -0.071 0.000 0.814 120 A HN 0.754 nan 8.150 nan 0.000 0.446 121 G N -0.473 108.292 108.800 -0.058 0.000 2.418 121 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 121 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 121 G C 1.508 176.399 174.900 -0.015 0.000 1.158 121 G CA 1.300 46.391 45.100 -0.015 0.000 0.771 121 G HN 0.337 nan 8.290 nan 0.000 0.545 122 V N 0.784 120.685 119.914 -0.022 0.000 2.295 122 V HA -0.138 3.982 4.120 0.000 0.000 0.246 122 V C 2.865 178.950 176.094 -0.015 0.000 1.049 122 V CA 1.464 63.758 62.300 -0.010 0.000 1.024 122 V CB -0.494 31.320 31.823 -0.016 0.000 0.648 122 V HN 0.330 nan 8.190 nan 0.000 0.447 123 L N -1.104 120.082 121.223 -0.062 0.000 2.017 123 L HA -0.196 4.144 4.340 0.000 0.000 0.208 123 L C 2.447 179.305 176.870 -0.019 0.000 1.073 123 L CA 1.287 56.058 54.840 -0.115 0.000 0.745 123 L CB -0.396 41.540 42.059 -0.204 0.000 0.894 123 L HN 0.308 nan 8.230 nan 0.000 0.432 124 L N -0.841 120.361 121.223 -0.036 0.000 2.042 124 L HA -0.199 4.141 4.340 0.000 0.000 0.210 124 L C 2.318 179.146 176.870 -0.070 0.000 1.076 124 L CA 1.643 56.448 54.840 -0.059 0.000 0.749 124 L CB -0.430 41.583 42.059 -0.077 0.000 0.893 124 L HN -0.011 nan 8.230 nan 0.000 0.432 125 V N -0.286 119.606 119.914 -0.037 0.000 2.323 125 V HA -0.305 3.815 4.120 0.000 0.000 0.244 125 V C 2.463 178.563 176.094 0.010 0.000 1.041 125 V CA 1.977 64.257 62.300 -0.033 0.000 1.025 125 V CB -0.766 31.049 31.823 -0.012 0.000 0.656 125 V HN 0.581 nan 8.190 nan 0.000 0.451 126 M N -1.466 118.179 119.600 0.075 0.000 2.123 126 M HA -0.050 4.431 4.480 0.000 0.000 0.263 126 M C 2.187 178.545 176.300 0.097 0.000 1.069 126 M CA 2.152 57.512 55.300 0.099 0.000 1.133 126 M CB -0.851 31.847 32.600 0.163 0.000 1.356 126 M HN 0.187 nan 8.290 nan 0.000 0.415 127 F N 2.048 121.966 119.950 -0.054 0.000 2.325 127 F HA 0.018 4.545 4.527 0.000 0.000 0.299 127 F C 1.017 176.778 175.800 -0.066 0.000 1.090 127 F CA 0.481 58.451 58.000 -0.051 0.000 1.392 127 F CB -0.395 38.580 39.000 -0.041 0.000 1.053 127 F HN 0.215 nan 8.300 nan 0.000 0.521 128 R N 2.065 122.590 120.500 0.042 0.000 2.583 128 R HA -0.025 4.315 4.340 0.000 0.000 0.274 128 R C -1.865 174.395 176.300 -0.066 0.000 0.998 128 R CA -0.869 55.187 56.100 -0.074 0.000 1.081 128 R CB -1.607 28.546 30.300 -0.244 0.000 0.940 128 R HN 0.084 nan 8.270 nan 0.000 0.413 129 P HA -0.027 nan 4.420 nan 0.000 0.215 129 P C -0.142 177.233 177.300 0.124 0.000 1.160 129 P CA 0.745 63.890 63.100 0.074 0.000 0.869 129 P CB 0.037 31.835 31.700 0.164 0.000 0.782 130 F N 1.351 121.325 119.950 0.040 0.000 2.436 130 F HA 0.675 5.202 4.527 0.000 0.000 0.340 130 F C 0.173 175.995 175.800 0.037 0.000 1.113 130 F CA -1.510 56.514 58.000 0.040 0.000 1.022 130 F CB 1.145 40.166 39.000 0.036 0.000 1.128 130 F HN -0.131 nan 8.300 nan 0.000 0.466 131 R N 3.210 123.782 120.500 0.119 0.000 2.888 131 R HA 0.844 5.184 4.340 0.000 0.000 0.266 131 R C -0.793 175.585 176.300 0.131 0.000 1.020 131 R CA -0.765 55.355 56.100 0.034 0.000 0.963 131 R CB 1.264 31.564 30.300 -0.000 0.000 1.197 131 R HN 1.030 nan 8.270 nan 0.000 0.481 132 A N 0.219 123.095 122.820 0.094 0.000 2.632 132 A HA 0.276 4.597 4.320 0.000 0.000 0.229 132 A C 1.457 179.099 177.584 0.098 0.000 1.047 132 A CA 1.532 53.629 52.037 0.100 0.000 0.754 132 A CB -0.956 18.082 19.000 0.064 0.000 0.969 132 A HN 1.597 nan 8.150 nan 0.000 0.509 133 G N 1.014 109.873 108.800 0.098 0.000 2.267 133 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 133 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 133 G C 0.147 175.117 174.900 0.117 0.000 0.998 133 G CA 0.754 45.909 45.100 0.092 0.000 0.620 133 G HN 0.975 nan 8.290 nan 0.000 0.529 134 E N -0.503 119.784 120.200 0.145 0.000 2.313 134 E HA 0.539 4.890 4.350 0.000 0.000 0.272 134 E C -0.703 176.010 176.600 0.187 0.000 1.038 134 E CA -0.893 55.612 56.400 0.174 0.000 0.863 134 E CB 1.074 30.891 29.700 0.196 0.000 1.060 134 E HN 0.292 nan 8.360 nan 0.000 0.402 135 Y N 2.694 123.035 120.300 0.068 0.000 2.320 135 Y HA 0.392 4.942 4.550 0.000 0.000 0.334 135 Y C -0.577 175.373 175.900 0.083 0.000 1.055 135 Y CA -0.480 57.621 58.100 0.002 0.000 1.143 135 Y CB 0.577 38.982 38.460 -0.091 0.000 1.193 135 Y HN 0.267 nan 8.280 nan 0.000 0.477 136 V N 2.033 121.681 119.914 -0.443 0.000 3.181 136 V HA 0.528 4.648 4.120 0.000 0.000 0.308 136 V C -1.534 174.373 176.094 -0.313 0.000 1.214 136 V CA -1.046 61.153 62.300 -0.169 0.000 1.053 136 V CB 2.115 33.801 31.823 -0.227 0.000 1.069 136 V HN 0.702 nan 8.190 nan 0.000 0.441 137 D N 1.576 121.966 120.400 -0.017 0.000 2.454 137 D HA 0.406 5.047 4.640 0.000 0.000 0.247 137 D C -1.246 174.992 176.300 -0.103 0.000 1.129 137 D CA -0.258 53.721 54.000 -0.035 0.000 0.877 137 D CB 1.657 42.574 40.800 0.196 0.000 1.082 137 D HN 0.445 nan 8.370 nan 0.000 0.537 138 L N 3.460 124.580 121.223 -0.172 0.000 2.598 138 L HA 0.396 4.736 4.340 0.000 0.000 0.241 138 L C 1.131 177.946 176.870 -0.092 0.000 1.244 138 L CA -0.311 54.432 54.840 -0.161 0.000 1.198 138 L CB 0.429 42.350 42.059 -0.230 0.000 1.448 138 L HN 0.687 nan 8.230 nan 0.000 0.406 139 G N 0.762 109.525 108.800 -0.061 0.000 2.502 139 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 139 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 139 G C 0.734 175.609 174.900 -0.041 0.000 1.021 139 G CA 0.367 45.443 45.100 -0.040 0.000 1.333 139 G HN 1.145 nan 8.290 nan 0.000 0.508 140 G N 0.061 108.842 108.800 -0.033 0.000 2.509 140 G HA2 0.159 4.120 3.960 0.000 0.000 0.259 140 G HA3 0.159 4.120 3.960 0.000 0.000 0.259 140 G C 1.342 176.209 174.900 -0.054 0.000 1.169 140 G CA 2.136 47.216 45.100 -0.032 0.000 0.953 140 G HN 2.693 nan 8.290 nan 0.000 0.563 141 V N -2.748 117.131 119.914 -0.059 0.000 3.527 141 V HA 0.246 4.366 4.120 0.000 0.000 0.280 141 V C 0.540 176.552 176.094 -0.138 0.000 1.401 141 V CA 1.346 63.596 62.300 -0.084 0.000 1.419 141 V CB -1.631 30.145 31.823 -0.079 0.000 0.830 141 V HN 2.551 nan 8.190 nan 0.000 0.367 142 A N 4.005 126.722 122.820 -0.171 0.000 2.359 142 A HA 1.048 5.369 4.320 0.000 0.000 0.303 142 A C 0.360 177.678 177.584 -0.444 0.000 1.066 142 A CA 0.040 51.875 52.037 -0.337 0.000 0.730 142 A CB 1.865 20.678 19.000 -0.312 0.000 1.211 142 A HN 2.332 nan 8.150 nan 0.000 0.439 143 G N -0.170 108.244 108.800 -0.644 0.000 2.731 143 G HA2 0.609 4.569 3.960 0.000 0.000 0.309 143 G HA3 0.609 4.569 3.960 0.000 0.000 0.309 143 G C -0.882 173.732 174.900 -0.476 0.000 1.273 143 G CA -0.299 44.536 45.100 -0.441 0.000 0.798 143 G HN 0.732 nan 8.290 nan 0.000 0.509 144 T N 0.796 115.327 114.554 -0.038 0.000 2.799 144 T HA 0.484 4.834 4.350 0.000 0.000 0.286 144 T C 0.267 174.974 174.700 0.011 0.000 0.973 144 T CA -0.236 61.906 62.100 0.069 0.000 1.035 144 T CB 1.621 70.576 68.868 0.146 0.000 0.932 144 T HN 0.412 nan 8.240 nan 0.000 0.469 145 V N 4.841 124.776 119.914 0.035 0.000 2.521 145 V HA 0.074 4.194 4.120 0.000 0.000 0.286 145 V C 0.825 176.969 176.094 0.083 0.000 1.034 145 V CA -0.066 62.278 62.300 0.073 0.000 1.045 145 V CB 0.705 32.641 31.823 0.188 0.000 0.974 145 V HN 0.734 nan 8.190 nan 0.000 0.480 146 L N 3.825 125.090 121.223 0.070 0.000 2.316 146 L HA 0.246 4.586 4.340 0.000 0.000 0.207 146 L C 0.832 177.742 176.870 0.066 0.000 1.070 146 L CA 1.070 55.946 54.840 0.059 0.000 0.820 146 L CB 0.214 42.298 42.059 0.042 0.000 0.992 146 L HN 0.933 nan 8.230 nan 0.000 0.466 147 S N -2.101 113.648 115.700 0.081 0.000 2.583 147 S HA 0.436 4.906 4.470 0.000 0.000 0.294 147 S C -1.095 173.563 174.600 0.096 0.000 1.121 147 S CA -0.968 57.278 58.200 0.076 0.000 0.910 147 S CB 0.752 63.983 63.200 0.052 0.000 1.102 147 S HN -0.242 nan 8.310 nan 0.000 0.451 148 V N 3.899 123.862 119.914 0.082 0.000 2.348 148 V HA 0.416 4.536 4.120 0.000 0.000 0.270 148 V C 0.295 176.421 176.094 0.054 0.000 1.037 148 V CA -0.108 62.239 62.300 0.077 0.000 0.872 148 V CB 0.710 32.522 31.823 -0.018 0.000 1.002 148 V HN 0.926 nan 8.190 nan 0.000 0.464 149 Q N 2.741 122.586 119.800 0.076 0.000 2.527 149 Q HA 0.477 4.817 4.340 0.000 0.000 0.220 149 Q C 0.990 177.056 176.000 0.109 0.000 1.014 149 Q CA -0.972 54.876 55.803 0.075 0.000 0.978 149 Q CB 1.244 30.023 28.738 0.069 0.000 1.245 149 Q HN 0.513 nan 8.270 nan 0.000 0.513 150 I N -0.668 119.984 120.570 0.136 0.000 2.118 150 I HA -0.293 3.877 4.170 0.000 0.000 0.241 150 I C 1.723 178.103 176.117 0.438 0.000 1.070 150 I CA 2.056 63.504 61.300 0.247 0.000 1.327 150 I CB -0.307 37.830 38.000 0.228 0.000 1.034 150 I HN 0.504 nan 8.210 nan 0.000 0.405 151 F N -0.645 119.312 119.950 0.012 0.000 2.653 151 F HA 0.231 4.758 4.527 0.000 0.000 0.288 151 F C 1.117 176.930 175.800 0.021 0.000 1.121 151 F CA -0.054 57.954 58.000 0.013 0.000 1.384 151 F CB 0.395 39.401 39.000 0.010 0.000 1.115 151 F HN 0.079 nan 8.300 nan 0.000 0.599 152 S N -1.113 114.717 115.700 0.216 0.000 2.607 152 S HA 0.550 5.020 4.470 0.000 0.000 0.273 152 S C -0.751 173.922 174.600 0.122 0.000 1.148 152 S CA -0.718 57.565 58.200 0.138 0.000 0.833 152 S CB 2.106 65.378 63.200 0.120 0.000 1.130 152 S HN -0.146 nan 8.310 nan 0.000 0.470 153 T N 2.080 116.706 114.554 0.120 0.000 2.823 153 T HA 0.680 5.031 4.350 0.000 0.000 0.279 153 T C -0.738 174.016 174.700 0.090 0.000 0.998 153 T CA -0.383 61.803 62.100 0.142 0.000 0.994 153 T CB 1.503 70.520 68.868 0.249 0.000 0.960 153 T HN 0.708 nan 8.240 nan 0.000 0.448 154 T N 4.646 119.249 114.554 0.081 0.000 2.779 154 T HA 0.658 5.008 4.350 0.000 0.000 0.280 154 T C -0.058 174.664 174.700 0.036 0.000 0.987 154 T CA -0.762 61.366 62.100 0.046 0.000 0.966 154 T CB 0.602 69.494 68.868 0.040 0.000 0.933 154 T HN 0.649 nan 8.240 nan 0.000 0.442 155 M N 1.469 121.071 119.600 0.003 0.000 2.619 155 M HA 0.708 5.188 4.480 0.000 0.000 0.297 155 M C -0.763 175.527 176.300 -0.016 0.000 1.229 155 M CA -1.210 54.079 55.300 -0.018 0.000 0.860 155 M CB 2.556 35.107 32.600 -0.081 0.000 1.741 155 M HN 0.338 nan 8.290 nan 0.000 0.462 156 R N 1.378 121.874 120.500 -0.008 0.000 2.320 156 R HA 0.351 4.691 4.340 0.000 0.000 0.319 156 R C -0.597 175.710 176.300 0.010 0.000 0.969 156 R CA -0.191 55.913 56.100 0.006 0.000 0.857 156 R CB 1.413 31.726 30.300 0.022 0.000 1.160 156 R HN 0.951 nan 8.270 nan 0.000 0.491 157 T N 2.439 116.990 114.554 -0.004 0.000 2.906 157 T HA 0.051 4.402 4.350 0.000 0.000 0.320 157 T C 1.624 176.352 174.700 0.046 0.000 1.088 157 T CA 0.495 62.599 62.100 0.007 0.000 1.120 157 T CB 0.950 69.811 68.868 -0.011 0.000 1.000 157 T HN 0.719 nan 8.240 nan 0.000 0.550 158 A N 3.157 126.027 122.820 0.084 0.000 1.997 158 A HA -0.151 4.169 4.320 0.000 0.000 0.221 158 A C 1.787 179.386 177.584 0.025 0.000 1.172 158 A CA 2.386 54.459 52.037 0.060 0.000 0.645 158 A CB -0.911 18.113 19.000 0.040 0.000 0.813 158 A HN 1.020 nan 8.150 nan 0.000 0.454 159 D N -3.276 117.135 120.400 0.019 0.000 2.347 159 D HA 0.326 4.966 4.640 0.000 0.000 0.213 159 D C 1.167 177.474 176.300 0.011 0.000 0.985 159 D CA 1.075 55.082 54.000 0.012 0.000 0.879 159 D CB -0.172 40.633 40.800 0.008 0.000 0.919 159 D HN 0.768 nan 8.370 nan 0.000 0.526 160 G N -0.439 108.369 108.800 0.013 0.000 2.192 160 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 160 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 160 G C 0.098 175.002 174.900 0.007 0.000 0.999 160 G CA -0.309 44.797 45.100 0.011 0.000 0.659 160 G HN 0.355 nan 8.290 nan 0.000 0.503 161 K N 0.357 120.760 120.400 0.004 0.000 2.258 161 K HA 0.500 4.820 4.320 0.000 0.000 0.264 161 K C 0.051 176.651 176.600 -0.001 0.000 1.007 161 K CA -0.190 56.097 56.287 0.000 0.000 0.941 161 K CB 0.948 33.446 32.500 -0.004 0.000 0.966 161 K HN 0.050 nan 8.250 nan 0.000 0.480 162 I N 4.108 124.678 120.570 -0.001 0.000 2.328 162 I HA 0.273 4.443 4.170 0.000 0.000 0.287 162 I C -0.021 176.094 176.117 -0.004 0.000 1.012 162 I CA -0.417 60.883 61.300 -0.000 0.000 1.195 162 I CB 0.707 38.709 38.000 0.004 0.000 1.350 162 I HN 0.468 nan 8.210 nan 0.000 0.464 163 I N 6.542 127.107 120.570 -0.010 0.000 2.460 163 I HA 0.388 4.559 4.170 0.000 0.000 0.298 163 I C -0.242 175.872 176.117 -0.004 0.000 0.989 163 I CA -0.885 60.408 61.300 -0.012 0.000 1.173 163 I CB 2.258 40.241 38.000 -0.028 0.000 1.338 163 I HN 0.082 nan 8.210 nan 0.000 0.456 164 V N 7.243 127.159 119.914 0.004 0.000 2.304 164 V HA 0.398 4.518 4.120 0.000 0.000 0.278 164 V C -0.003 176.102 176.094 0.020 0.000 1.018 164 V CA -0.352 61.959 62.300 0.018 0.000 0.814 164 V CB 0.950 32.787 31.823 0.024 0.000 1.021 164 V HN 0.449 nan 8.190 nan 0.000 0.440 165 I N 6.635 127.218 120.570 0.021 0.000 2.353 165 I HA 0.382 4.552 4.170 0.000 0.000 0.293 165 I C -2.424 173.719 176.117 0.043 0.000 0.992 165 I CA -2.185 59.126 61.300 0.018 0.000 1.268 165 I CB 1.993 39.990 38.000 -0.005 0.000 1.387 165 I HN 0.340 nan 8.210 nan 0.000 0.478 166 P HA 0.141 nan 4.420 nan 0.000 0.271 166 P C 0.019 177.339 177.300 0.032 0.000 1.233 166 P CA 0.057 63.181 63.100 0.041 0.000 0.764 166 P CB 0.320 32.035 31.700 0.025 0.000 0.825 167 N N 2.553 121.277 118.700 0.040 0.000 2.184 167 N HA -0.205 4.535 4.740 0.000 0.000 0.190 167 N C 1.989 177.501 175.510 0.003 0.000 1.011 167 N CA 1.275 54.347 53.050 0.037 0.000 0.867 167 N CB -0.353 38.149 38.487 0.025 0.000 0.993 167 N HN 0.509 nan 8.380 nan 0.000 0.433 168 G N 1.679 110.459 108.800 -0.034 0.000 2.404 168 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 168 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 168 G C 1.382 176.270 174.900 -0.020 0.000 1.174 168 G CA 0.650 45.724 45.100 -0.042 0.000 0.780 168 G HN 0.257 nan 8.290 nan 0.000 0.537 169 K N 0.191 120.584 120.400 -0.012 0.000 2.057 169 K HA -0.012 4.309 4.320 0.000 0.000 0.207 169 K C 2.457 179.057 176.600 -0.000 0.000 1.049 169 K CA 1.036 57.318 56.287 -0.008 0.000 0.931 169 K CB -0.277 32.219 32.500 -0.006 0.000 0.714 169 K HN 0.365 nan 8.250 nan 0.000 0.440 170 I N 0.943 121.522 120.570 0.016 0.000 2.208 170 I HA -0.294 3.876 4.170 0.000 0.000 0.245 170 I C 2.366 178.511 176.117 0.046 0.000 1.097 170 I CA 1.253 62.572 61.300 0.033 0.000 1.363 170 I CB -0.178 37.876 38.000 0.091 0.000 1.051 170 I HN 0.241 nan 8.210 nan 0.000 0.413 171 I N 0.458 121.053 120.570 0.041 0.000 2.439 171 I HA -0.231 3.939 4.170 0.000 0.000 0.251 171 I C 2.736 178.858 176.117 0.009 0.000 1.139 171 I CA 1.005 62.324 61.300 0.030 0.000 1.438 171 I CB -0.236 37.767 38.000 0.005 0.000 1.085 171 I HN 0.175 nan 8.210 nan 0.000 0.427 172 A N 0.643 123.461 122.820 -0.003 0.000 1.902 172 A HA -0.006 4.315 4.320 0.000 0.000 0.217 172 A C 1.670 179.251 177.584 -0.005 0.000 1.181 172 A CA 1.377 53.409 52.037 -0.009 0.000 0.623 172 A CB -1.249 17.743 19.000 -0.013 0.000 0.818 172 A HN 0.401 nan 8.150 nan 0.000 0.443 173 G N -0.369 108.429 108.800 -0.004 0.000 2.634 173 G HA2 0.360 4.320 3.960 0.000 0.000 0.255 173 G HA3 0.360 4.320 3.960 0.000 0.000 0.255 173 G C -0.191 174.708 174.900 -0.002 0.000 1.205 173 G CA -0.623 44.473 45.100 -0.007 0.000 0.884 173 G HN 0.417 nan 8.290 nan 0.000 0.549 174 N N -0.819 117.876 118.700 -0.008 0.000 2.444 174 N HA 0.153 4.893 4.740 0.000 0.000 0.255 174 N C -0.232 175.274 175.510 -0.007 0.000 1.255 174 N CA 0.284 53.331 53.050 -0.005 0.000 0.933 174 N CB 1.373 39.850 38.487 -0.016 0.000 1.143 174 N HN 0.251 nan 8.380 nan 0.000 0.453 175 I N 1.947 122.521 120.570 0.008 0.000 2.411 175 I HA 0.339 4.509 4.170 0.000 0.000 0.284 175 I C -0.078 176.033 176.117 -0.010 0.000 1.012 175 I CA -0.521 60.784 61.300 0.009 0.000 1.119 175 I CB 1.394 39.457 38.000 0.105 0.000 1.261 175 I HN 0.304 nan 8.210 nan 0.000 0.448 176 I N 6.715 127.255 120.570 -0.049 0.000 2.355 176 I HA 0.406 4.576 4.170 0.000 0.000 0.288 176 I C -1.035 175.035 176.117 -0.078 0.000 0.999 176 I CA -0.276 60.961 61.300 -0.105 0.000 1.163 176 I CB 1.087 38.989 38.000 -0.164 0.000 1.316 176 I HN 0.534 nan 8.210 nan 0.000 0.454 177 N N 6.495 125.155 118.700 -0.068 0.000 2.424 177 N HA 0.270 5.010 4.740 0.000 0.000 0.271 177 N C -0.236 175.294 175.510 0.033 0.000 0.985 177 N CA -0.350 52.741 53.050 0.070 0.000 0.921 177 N CB 1.114 39.668 38.487 0.112 0.000 1.149 177 N HN 0.549 nan 8.380 nan 0.000 0.492 178 F N 0.927 120.933 119.950 0.093 0.000 2.664 178 F HA 0.159 4.686 4.527 0.000 0.000 0.296 178 F C 2.104 177.959 175.800 0.092 0.000 1.125 178 F CA 0.135 58.200 58.000 0.107 0.000 1.444 178 F CB 0.259 39.371 39.000 0.187 0.000 1.114 178 F HN 0.427 nan 8.300 nan 0.000 0.576 179 S N -0.611 115.260 115.700 0.286 0.000 2.548 179 S HA 0.035 4.505 4.470 0.000 0.000 0.215 179 S C 2.001 176.678 174.600 0.128 0.000 0.976 179 S CA -0.025 58.286 58.200 0.186 0.000 0.908 179 S CB -0.009 63.296 63.200 0.175 0.000 0.781 179 S HN 0.283 nan 8.310 nan 0.000 0.519 180 R N 1.644 122.213 120.500 0.114 0.000 2.062 180 R HA 0.075 4.416 4.340 0.000 0.000 0.226 180 R C 0.684 177.023 176.300 0.065 0.000 1.125 180 R CA 0.887 57.034 56.100 0.079 0.000 0.966 180 R CB 0.119 30.459 30.300 0.067 0.000 0.861 180 R HN 0.223 nan 8.270 nan 0.000 0.433 181 E N 0.539 120.779 120.200 0.065 0.000 2.283 181 E HA 0.095 4.445 4.350 0.000 0.000 0.278 181 E C -1.752 174.896 176.600 0.081 0.000 1.027 181 E CA -1.883 54.557 56.400 0.067 0.000 0.843 181 E CB 1.515 31.258 29.700 0.071 0.000 1.062 181 E HN 0.014 nan 8.360 nan 0.000 0.401 182 P HA -0.004 nan 4.420 nan 0.000 0.226 182 P C -0.179 177.183 177.300 0.102 0.000 1.161 182 P CA 0.257 63.405 63.100 0.079 0.000 0.804 182 P CB 0.490 32.226 31.700 0.061 0.000 0.829 183 V N 0.339 120.338 119.914 0.143 0.000 2.531 183 V HA 0.481 4.601 4.120 0.000 0.000 0.301 183 V C -0.575 175.721 176.094 0.338 0.000 1.034 183 V CA -0.904 61.526 62.300 0.217 0.000 0.865 183 V CB 2.211 34.168 31.823 0.224 0.000 0.995 183 V HN -0.072 nan 8.190 nan 0.000 0.424 184 R N 4.191 124.820 120.500 0.215 0.000 2.939 184 R HA 0.683 5.023 4.340 0.000 0.000 0.254 184 R C -0.892 175.167 176.300 -0.401 0.000 1.123 184 R CA -0.992 55.102 56.100 -0.011 0.000 1.020 184 R CB 1.688 31.951 30.300 -0.060 0.000 1.206 184 R HN 0.668 nan 8.270 nan 0.000 0.491 185 R N 1.530 121.483 120.500 -0.912 0.000 2.534 185 R HA 0.317 4.657 4.340 0.000 0.000 0.301 185 R C -1.274 174.671 176.300 -0.592 0.000 0.961 185 R CA -0.520 54.901 56.100 -1.133 0.000 0.871 185 R CB 1.149 30.126 30.300 -2.205 0.000 1.170 185 R HN 0.631 nan 8.270 nan 0.000 0.446 186 N N 2.385 120.845 118.700 -0.401 0.000 2.509 186 N HA 0.102 4.842 4.740 0.000 0.000 0.287 186 N C -0.960 174.399 175.510 -0.251 0.000 1.121 186 N CA -0.083 52.765 53.050 -0.338 0.000 0.977 186 N CB 1.695 40.030 38.487 -0.254 0.000 1.167 186 N HN 0.568 nan 8.380 nan 0.000 0.476 187 E N 2.437 122.452 120.200 -0.308 0.000 2.325 187 E HA 0.232 4.582 4.350 0.000 0.000 0.248 187 E C -1.166 175.388 176.600 -0.077 0.000 0.912 187 E CA -0.440 55.897 56.400 -0.105 0.000 0.782 187 E CB 0.405 30.041 29.700 -0.107 0.000 1.264 187 E HN 0.268 nan 8.360 nan 0.000 0.417 188 F N 3.524 123.512 119.950 0.064 0.000 2.371 188 F HA 0.468 4.995 4.527 0.000 0.000 0.329 188 F C 0.588 176.435 175.800 0.079 0.000 1.107 188 F CA -0.634 57.434 58.000 0.114 0.000 1.137 188 F CB 0.949 40.005 39.000 0.094 0.000 1.214 188 F HN 0.357 nan 8.300 nan 0.000 0.536 189 I N 4.065 124.801 120.570 0.276 0.000 2.560 189 I HA 0.254 4.424 4.170 0.000 0.000 0.278 189 I C -1.257 174.963 176.117 0.172 0.000 1.089 189 I CA -0.344 61.068 61.300 0.187 0.000 1.086 189 I CB 1.020 39.086 38.000 0.110 0.000 1.202 189 I HN 0.355 nan 8.210 nan 0.000 0.471 190 I N 4.868 125.563 120.570 0.209 0.000 2.353 190 I HA 0.487 4.657 4.170 0.000 0.000 0.293 190 I C 0.813 177.113 176.117 0.304 0.000 0.992 190 I CA 0.019 61.441 61.300 0.204 0.000 1.268 190 I CB 1.640 39.754 38.000 0.189 0.000 1.387 190 I HN 0.446 nan 8.210 nan 0.000 0.478 191 G N 5.457 114.415 108.800 0.263 0.000 2.379 191 G HA2 0.655 4.615 3.960 0.000 0.000 0.327 191 G HA3 0.655 4.615 3.960 0.000 0.000 0.327 191 G C -0.571 174.545 174.900 0.361 0.000 1.145 191 G CA -0.503 44.749 45.100 0.254 0.000 0.905 191 G HN 0.579 nan 8.290 nan 0.000 0.466 192 V N -0.288 119.811 119.914 0.309 0.000 3.204 192 V HA 0.944 5.064 4.120 0.000 0.000 0.316 192 V C 0.622 176.768 176.094 0.087 0.000 1.160 192 V CA -0.959 61.480 62.300 0.232 0.000 1.044 192 V CB 1.204 33.123 31.823 0.161 0.000 1.136 192 V HN 1.226 nan 8.190 nan 0.000 0.455 193 A N -0.693 122.151 122.820 0.040 0.000 2.371 193 A HA 0.509 4.829 4.320 0.000 0.000 0.257 193 A C 0.471 178.080 177.584 0.043 0.000 1.089 193 A CA -0.125 51.937 52.037 0.042 0.000 0.794 193 A CB -0.333 18.685 19.000 0.029 0.000 1.029 193 A HN 0.951 nan 8.150 nan 0.000 0.488 194 Y N 0.919 121.248 120.300 0.049 0.000 2.114 194 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 194 Y C 1.845 177.763 175.900 0.031 0.000 1.165 194 Y CA 2.672 60.797 58.100 0.042 0.000 1.148 194 Y CB -0.125 38.352 38.460 0.028 0.000 0.972 194 Y HN 0.886 nan 8.280 nan 0.000 0.504 195 D N -0.966 119.540 120.400 0.177 0.000 2.346 195 D HA 0.013 4.653 4.640 0.000 0.000 0.248 195 D C -0.006 176.316 176.300 0.037 0.000 1.173 195 D CA 0.135 54.191 54.000 0.093 0.000 0.878 195 D CB -0.303 40.531 40.800 0.057 0.000 0.919 195 D HN -0.049 nan 8.370 nan 0.000 0.513 196 S N 0.180 115.898 115.700 0.030 0.000 2.601 196 S HA 0.051 4.521 4.470 0.000 0.000 0.271 196 S C -0.085 174.501 174.600 -0.023 0.000 1.305 196 S CA -0.841 57.337 58.200 -0.036 0.000 1.022 196 S CB 1.027 64.187 63.200 -0.067 0.000 0.940 196 S HN 0.285 nan 8.310 nan 0.000 0.525 197 D N 2.238 122.590 120.400 -0.079 0.000 2.344 197 D HA 0.055 4.695 4.640 0.000 0.000 0.253 197 D C 1.293 177.559 176.300 -0.057 0.000 1.255 197 D CA -0.327 53.638 54.000 -0.058 0.000 0.894 197 D CB 0.248 40.997 40.800 -0.084 0.000 1.067 197 D HN 0.286 nan 8.370 nan 0.000 0.492 198 I N 3.270 123.863 120.570 0.038 0.000 2.145 198 I HA -0.308 3.862 4.170 0.000 0.000 0.244 198 I C 1.690 177.808 176.117 0.002 0.000 1.075 198 I CA 1.296 62.666 61.300 0.117 0.000 1.332 198 I CB -0.598 37.504 38.000 0.171 0.000 1.033 198 I HN 0.485 nan 8.210 nan 0.000 0.410 199 D N 0.150 120.544 120.400 -0.011 0.000 2.144 199 D HA -0.225 4.415 4.640 0.000 0.000 0.199 199 D C 2.159 178.405 176.300 -0.091 0.000 0.984 199 D CA 1.214 55.194 54.000 -0.032 0.000 0.834 199 D CB -0.110 40.679 40.800 -0.019 0.000 0.955 199 D HN 0.527 nan 8.370 nan 0.000 0.465 200 Q N 0.748 120.470 119.800 -0.130 0.000 2.079 200 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 200 Q C 2.206 178.043 176.000 -0.271 0.000 0.974 200 Q CA 0.910 56.606 55.803 -0.178 0.000 0.840 200 Q CB 0.118 28.740 28.738 -0.193 0.000 0.898 200 Q HN 0.006 nan 8.270 nan 0.000 0.430 201 V N 1.425 121.108 119.914 -0.385 0.000 2.287 201 V HA -0.285 3.836 4.120 0.000 0.000 0.248 201 V C 2.284 178.147 176.094 -0.385 0.000 1.053 201 V CA 2.093 64.043 62.300 -0.584 0.000 1.027 201 V CB -0.431 30.808 31.823 -0.973 0.000 0.646 201 V HN 0.367 nan 8.190 nan 0.000 0.447 202 K N -0.606 119.610 120.400 -0.306 0.000 2.026 202 K HA -0.263 4.057 4.320 0.000 0.000 0.208 202 K C 2.248 178.803 176.600 -0.074 0.000 1.048 202 K CA 1.776 57.983 56.287 -0.134 0.000 0.929 202 K CB -0.218 32.266 32.500 -0.027 0.000 0.713 202 K HN 0.341 nan 8.250 nan 0.000 0.439 203 Q N 1.351 121.103 119.800 -0.081 0.000 2.124 203 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 203 Q C 1.790 177.767 176.000 -0.038 0.000 0.977 203 Q CA 1.409 57.182 55.803 -0.050 0.000 0.850 203 Q CB -0.109 28.597 28.738 -0.054 0.000 0.901 203 Q HN 0.326 nan 8.270 nan 0.000 0.429 204 I N -0.467 120.074 120.570 -0.048 0.000 2.202 204 I HA -0.259 3.911 4.170 0.000 0.000 0.242 204 I C 2.056 178.206 176.117 0.055 0.000 1.091 204 I CA 0.884 62.195 61.300 0.019 0.000 1.368 204 I CB -0.370 37.663 38.000 0.055 0.000 1.058 204 I HN 0.195 nan 8.210 nan 0.000 0.410 205 L N 0.218 121.478 121.223 0.061 0.000 2.017 205 L HA -0.184 4.156 4.340 0.000 0.000 0.208 205 L C 2.671 179.522 176.870 -0.032 0.000 1.073 205 L CA 1.572 56.411 54.840 -0.002 0.000 0.745 205 L CB -0.929 41.125 42.059 -0.008 0.000 0.894 205 L HN 0.233 nan 8.230 nan 0.000 0.432 206 T N -0.592 113.954 114.554 -0.013 0.000 2.833 206 T HA -0.142 4.208 4.350 0.000 0.000 0.269 206 T C 1.738 176.432 174.700 -0.009 0.000 1.054 206 T CA 1.158 63.255 62.100 -0.006 0.000 1.135 206 T CB -0.231 68.639 68.868 0.004 0.000 0.869 206 T HN 0.287 nan 8.240 nan 0.000 0.466 207 N N 0.917 119.611 118.700 -0.010 0.000 2.188 207 N HA 0.066 4.806 4.740 0.000 0.000 0.184 207 N C 1.858 177.359 175.510 -0.015 0.000 1.018 207 N CA 0.831 53.876 53.050 -0.009 0.000 0.858 207 N CB -0.192 38.291 38.487 -0.007 0.000 0.989 207 N HN 0.410 nan 8.380 nan 0.000 0.426 208 I N 1.547 122.099 120.570 -0.029 0.000 2.202 208 I HA -0.207 3.963 4.170 0.000 0.000 0.242 208 I C 2.273 178.360 176.117 -0.050 0.000 1.091 208 I CA 0.829 62.100 61.300 -0.048 0.000 1.368 208 I CB -0.305 37.639 38.000 -0.093 0.000 1.058 208 I HN 0.076 nan 8.210 nan 0.000 0.410 209 I N -1.458 119.077 120.570 -0.059 0.000 2.315 209 I HA -0.204 3.966 4.170 0.000 0.000 0.248 209 I C 2.469 178.589 176.117 0.004 0.000 1.117 209 I CA 1.159 62.441 61.300 -0.031 0.000 1.404 209 I CB -0.689 37.296 38.000 -0.026 0.000 1.071 209 I HN 0.215 nan 8.210 nan 0.000 0.419 210 Q N 1.870 121.672 119.800 0.003 0.000 2.096 210 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 210 Q C 2.667 178.675 176.000 0.013 0.000 0.982 210 Q CA 2.446 58.257 55.803 0.013 0.000 0.850 210 Q CB -0.369 28.374 28.738 0.009 0.000 0.901 210 Q HN 0.792 nan 8.270 nan 0.000 0.422 211 S N 0.208 115.911 115.700 0.005 0.000 2.387 211 S HA -0.127 4.343 4.470 0.000 0.000 0.226 211 S C 0.974 175.583 174.600 0.014 0.000 1.026 211 S CA 0.510 58.714 58.200 0.007 0.000 0.972 211 S CB -0.178 63.023 63.200 0.001 0.000 0.814 211 S HN 0.191 nan 8.310 nan 0.000 0.477 212 E N 2.688 122.897 120.200 0.015 0.000 2.271 212 E HA 0.094 4.445 4.350 0.000 0.000 0.255 212 E C -0.047 176.576 176.600 0.039 0.000 1.177 212 E CA 0.110 56.527 56.400 0.028 0.000 0.946 212 E CB -0.200 29.520 29.700 0.033 0.000 1.009 212 E HN 0.361 nan 8.360 nan 0.000 0.451 213 D N 3.815 124.237 120.400 0.037 0.000 2.133 213 D HA -0.225 4.415 4.640 0.000 0.000 0.192 213 D C 1.196 177.526 176.300 0.050 0.000 1.001 213 D CA 1.576 55.599 54.000 0.039 0.000 0.844 213 D CB 0.030 40.851 40.800 0.033 0.000 0.944 213 D HN 0.462 nan 8.370 nan 0.000 0.447 214 R N -0.099 120.435 120.500 0.057 0.000 2.341 214 R HA 0.039 4.380 4.340 0.000 0.000 0.213 214 R C 0.146 176.497 176.300 0.086 0.000 1.082 214 R CA 0.311 56.452 56.100 0.068 0.000 1.017 214 R CB -0.171 30.171 30.300 0.071 0.000 0.860 214 R HN 0.293 nan 8.270 nan 0.000 0.473 215 I N 2.269 122.893 120.570 0.089 0.000 2.297 215 I HA 0.061 4.231 4.170 0.000 0.000 0.291 215 I C -0.423 175.760 176.117 0.111 0.000 1.033 215 I CA -0.904 60.466 61.300 0.117 0.000 1.253 215 I CB 1.107 39.176 38.000 0.114 0.000 1.396 215 I HN -0.119 nan 8.210 nan 0.000 0.476 216 L N 8.711 130.012 121.223 0.130 0.000 2.660 216 L HA -0.052 4.288 4.340 0.000 0.000 0.272 216 L C 1.616 178.538 176.870 0.086 0.000 1.194 216 L CA 0.626 55.525 54.840 0.098 0.000 0.945 216 L CB -0.215 41.903 42.059 0.099 0.000 1.212 216 L HN 0.476 nan 8.230 nan 0.000 0.490 217 K N 2.298 122.732 120.400 0.057 0.000 2.296 217 K HA -0.072 4.248 4.320 0.000 0.000 0.200 217 K C 1.167 177.784 176.600 0.028 0.000 1.048 217 K CA 0.762 57.076 56.287 0.046 0.000 0.966 217 K CB -0.043 32.477 32.500 0.035 0.000 0.754 217 K HN 0.788 nan 8.250 nan 0.000 0.466 218 D N 0.285 120.692 120.400 0.011 0.000 2.347 218 D HA -0.082 4.558 4.640 0.000 0.000 0.213 218 D C 0.849 177.123 176.300 -0.044 0.000 0.985 218 D CA 0.238 54.230 54.000 -0.014 0.000 0.879 218 D CB 0.257 41.043 40.800 -0.023 0.000 0.919 218 D HN 0.017 nan 8.370 nan 0.000 0.526 219 R N 0.459 120.929 120.500 -0.050 0.000 2.603 219 R HA 0.243 4.584 4.340 0.000 0.000 0.231 219 R C 0.238 176.511 176.300 -0.044 0.000 1.263 219 R CA -0.795 55.219 56.100 -0.145 0.000 1.102 219 R CB 0.743 30.858 30.300 -0.308 0.000 1.527 219 R HN 0.051 nan 8.270 nan 0.000 0.554 220 E N 1.063 121.220 120.200 -0.073 0.000 2.568 220 E HA -0.128 4.222 4.350 0.000 0.000 0.262 220 E C -0.657 176.086 176.600 0.239 0.000 0.961 220 E CA 0.848 57.326 56.400 0.130 0.000 0.945 220 E CB 0.444 30.315 29.700 0.284 0.000 0.924 220 E HN 0.285 nan 8.360 nan 0.000 0.467 221 M N 4.140 123.840 119.600 0.167 0.000 3.093 221 M HA 0.111 4.591 4.480 0.000 0.000 0.336 221 M C -1.194 175.179 176.300 0.122 0.000 1.637 221 M CA -0.348 55.042 55.300 0.149 0.000 0.543 221 M CB 1.448 34.111 32.600 0.105 0.000 1.571 221 M HN 0.336 nan 8.290 nan 0.000 0.431 222 T N 0.940 115.579 114.554 0.142 0.000 2.832 222 T HA 0.477 4.827 4.350 0.000 0.000 0.296 222 T C 0.022 174.793 174.700 0.118 0.000 0.968 222 T CA -0.309 61.865 62.100 0.122 0.000 1.107 222 T CB 1.674 70.619 68.868 0.129 0.000 0.916 222 T HN 0.242 nan 8.240 nan 0.000 0.517 223 V N 4.983 124.965 119.914 0.113 0.000 2.509 223 V HA 0.527 4.647 4.120 0.000 0.000 0.289 223 V C -0.163 176.033 176.094 0.170 0.000 1.026 223 V CA -0.699 61.680 62.300 0.132 0.000 0.872 223 V CB 1.248 33.125 31.823 0.089 0.000 1.017 223 V HN 0.785 nan 8.190 nan 0.000 0.436 224 R N 2.837 123.469 120.500 0.221 0.000 2.707 224 R HA 0.532 4.872 4.340 0.000 0.000 0.272 224 R C -1.395 175.007 176.300 0.170 0.000 1.011 224 R CA -1.130 55.097 56.100 0.211 0.000 0.893 224 R CB 2.471 32.837 30.300 0.110 0.000 1.233 224 R HN 0.517 nan 8.270 nan 0.000 0.464 225 L N 2.505 123.746 121.223 0.029 0.000 2.530 225 L HA 0.104 4.444 4.340 0.000 0.000 0.273 225 L C 0.448 177.166 176.870 -0.253 0.000 1.141 225 L CA 0.753 55.312 54.840 -0.469 0.000 0.905 225 L CB 0.129 41.985 42.059 -0.339 0.000 1.202 225 L HN 0.660 nan 8.230 nan 0.000 0.473 226 N N 3.024 121.565 118.700 -0.265 0.000 2.499 226 N HA 0.082 4.822 4.740 0.000 0.000 0.182 226 N C -0.243 175.198 175.510 -0.115 0.000 1.034 226 N CA 0.428 53.405 53.050 -0.121 0.000 0.882 226 N CB 0.432 38.889 38.487 -0.050 0.000 1.125 226 N HN 0.743 nan 8.380 nan 0.000 0.436 227 E N -0.086 120.020 120.200 -0.156 0.000 2.293 227 E HA 0.280 4.630 4.350 0.000 0.000 0.270 227 E C -1.601 174.923 176.600 -0.126 0.000 0.879 227 E CA -0.731 55.608 56.400 -0.101 0.000 0.756 227 E CB 1.089 30.754 29.700 -0.058 0.000 1.208 227 E HN -0.020 nan 8.360 nan 0.000 0.428 228 L N 4.079 125.270 121.223 -0.053 0.000 2.352 228 L HA 0.373 4.714 4.340 0.000 0.000 0.272 228 L C 0.652 177.558 176.870 0.060 0.000 1.109 228 L CA 0.226 55.067 54.840 0.001 0.000 0.952 228 L CB 0.388 42.495 42.059 0.080 0.000 1.314 228 L HN 0.673 nan 8.230 nan 0.000 0.427 229 G N 1.474 110.266 108.800 -0.013 0.000 2.750 229 G HA2 0.274 4.234 3.960 0.000 0.000 0.250 229 G HA3 0.274 4.234 3.960 0.000 0.000 0.250 229 G C 1.004 176.005 174.900 0.168 0.000 1.230 229 G CA 0.204 45.332 45.100 0.047 0.000 0.883 229 G HN 0.734 nan 8.290 nan 0.000 0.573 230 A N -0.403 122.493 122.820 0.126 0.000 1.841 230 A HA 0.091 4.411 4.320 0.000 0.000 0.214 230 A C 2.262 179.963 177.584 0.196 0.000 1.195 230 A CA 2.294 54.412 52.037 0.135 0.000 0.611 230 A CB -0.216 18.838 19.000 0.090 0.000 0.835 230 A HN 0.675 nan 8.150 nan 0.000 0.443 231 S N -1.913 113.901 115.700 0.191 0.000 2.666 231 S HA 0.296 4.766 4.470 0.000 0.000 0.239 231 S C 0.443 175.180 174.600 0.228 0.000 1.031 231 S CA 0.267 58.602 58.200 0.225 0.000 1.015 231 S CB 0.274 63.567 63.200 0.156 0.000 0.981 231 S HN 0.657 nan 8.310 nan 0.000 0.547 232 S N 1.045 116.815 115.700 0.116 0.000 2.709 232 S HA 0.777 5.247 4.470 0.000 0.000 0.302 232 S C -1.263 173.091 174.600 -0.410 0.000 1.127 232 S CA -0.744 57.412 58.200 -0.073 0.000 0.905 232 S CB 1.564 64.770 63.200 0.009 0.000 1.151 232 S HN 0.284 nan 8.310 nan 0.000 0.510 233 I N 2.914 123.221 120.570 -0.439 0.000 2.476 233 I HA 0.429 4.599 4.170 0.000 0.000 0.281 233 I C -1.798 174.177 176.117 -0.237 0.000 1.040 233 I CA -0.668 60.317 61.300 -0.524 0.000 1.094 233 I CB 0.920 38.506 38.000 -0.690 0.000 1.219 233 I HN 0.844 nan 8.210 nan 0.000 0.450 234 N N 6.745 125.313 118.700 -0.220 0.000 2.405 234 N HA 0.557 5.298 4.740 0.000 0.000 0.299 234 N C -1.363 173.980 175.510 -0.279 0.000 1.075 234 N CA -0.481 52.514 53.050 -0.091 0.000 0.884 234 N CB 1.124 39.620 38.487 0.016 0.000 1.194 234 N HN 0.210 nan 8.380 nan 0.000 0.491 235 F N -0.013 119.975 119.950 0.063 0.000 2.425 235 F HA 0.526 5.053 4.527 0.000 0.000 0.331 235 F C 0.403 176.253 175.800 0.083 0.000 1.085 235 F CA -1.129 56.915 58.000 0.072 0.000 1.028 235 F CB 1.488 40.547 39.000 0.098 0.000 1.177 235 F HN 0.221 nan 8.300 nan 0.000 0.487 236 V N 4.070 124.110 119.914 0.209 0.000 2.581 236 V HA 0.771 4.891 4.120 0.000 0.000 0.303 236 V C -1.295 174.917 176.094 0.196 0.000 1.041 236 V CA -0.565 61.840 62.300 0.174 0.000 0.907 236 V CB 1.893 33.779 31.823 0.105 0.000 0.994 236 V HN 0.518 nan 8.190 nan 0.000 0.442 237 V N 7.499 127.544 119.914 0.217 0.000 2.483 237 V HA 0.619 4.739 4.120 0.000 0.000 0.297 237 V C -0.236 176.011 176.094 0.255 0.000 1.027 237 V CA -0.674 61.746 62.300 0.200 0.000 0.855 237 V CB 1.851 33.736 31.823 0.104 0.000 0.995 237 V HN 0.917 nan 8.190 nan 0.000 0.424 238 R N 3.264 123.874 120.500 0.184 0.000 2.393 238 R HA 0.824 5.164 4.340 0.000 0.000 0.315 238 R C -1.416 174.985 176.300 0.167 0.000 0.952 238 R CA -0.576 55.612 56.100 0.145 0.000 0.842 238 R CB 2.392 32.759 30.300 0.112 0.000 1.163 238 R HN 0.474 nan 8.270 nan 0.000 0.450 239 V N 3.757 123.746 119.914 0.126 0.000 2.686 239 V HA 0.411 4.531 4.120 0.000 0.000 0.306 239 V C -1.330 174.804 176.094 0.068 0.000 1.065 239 V CA -0.796 61.613 62.300 0.182 0.000 0.894 239 V CB 1.894 33.850 31.823 0.221 0.000 1.004 239 V HN 0.667 nan 8.190 nan 0.000 0.424 240 W N 3.288 124.632 121.300 0.074 0.000 2.449 240 W HA 0.767 5.427 4.660 0.000 0.000 0.331 240 W C 0.355 176.905 176.519 0.052 0.000 1.119 240 W CA -0.007 57.369 57.345 0.053 0.000 1.240 240 W CB 1.732 31.214 29.460 0.036 0.000 1.251 240 W HN 0.572 nan 8.180 nan 0.000 0.576 241 S N 0.686 116.531 115.700 0.241 0.000 2.643 241 S HA 0.360 4.830 4.470 0.000 0.000 0.270 241 S C -1.246 173.435 174.600 0.135 0.000 1.166 241 S CA -1.378 56.917 58.200 0.158 0.000 0.815 241 S CB 1.143 64.405 63.200 0.103 0.000 1.139 241 S HN 0.411 nan 8.310 nan 0.000 0.472 242 N N 0.784 119.544 118.700 0.100 0.000 2.530 242 N HA 0.376 5.116 4.740 0.000 0.000 0.273 242 N C 1.019 176.563 175.510 0.057 0.000 1.173 242 N CA -0.079 53.021 53.050 0.084 0.000 0.967 242 N CB 0.620 39.147 38.487 0.067 0.000 1.109 242 N HN 0.490 nan 8.380 nan 0.000 0.453 243 S N 1.217 116.951 115.700 0.056 0.000 2.433 243 S HA -0.322 4.148 4.470 0.000 0.000 0.276 243 S C 1.929 176.530 174.600 0.001 0.000 1.122 243 S CA 1.927 60.146 58.200 0.031 0.000 1.277 243 S CB -1.124 62.103 63.200 0.044 0.000 1.198 243 S HN 0.847 nan 8.310 nan 0.000 0.440 244 G N 2.200 111.006 108.800 0.009 0.000 2.679 244 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 244 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 244 G C 0.970 175.874 174.900 0.006 0.000 1.267 244 G CA 1.393 46.493 45.100 -0.000 0.000 0.799 244 G HN 0.500 nan 8.290 nan 0.000 0.606 245 D N 0.261 120.677 120.400 0.027 0.000 2.244 245 D HA -0.177 4.463 4.640 0.000 0.000 0.197 245 D C 2.340 178.659 176.300 0.032 0.000 1.006 245 D CA 1.052 55.077 54.000 0.042 0.000 0.888 245 D CB -0.347 40.485 40.800 0.054 0.000 0.912 245 D HN 0.335 nan 8.370 nan 0.000 0.452 246 L N 0.522 121.747 121.223 0.002 0.000 2.012 246 L HA -0.307 4.033 4.340 0.000 0.000 0.210 246 L C 2.488 179.311 176.870 -0.078 0.000 1.073 246 L CA 1.641 56.462 54.840 -0.031 0.000 0.748 246 L CB -0.173 41.844 42.059 -0.069 0.000 0.891 246 L HN -0.062 nan 8.230 nan 0.000 0.431 247 Q N 0.455 120.175 119.800 -0.134 0.000 2.084 247 Q HA -0.241 4.100 4.340 0.000 0.000 0.202 247 Q C 1.777 177.689 176.000 -0.147 0.000 0.978 247 Q CA 2.542 58.176 55.803 -0.281 0.000 0.844 247 Q CB -0.329 28.194 28.738 -0.359 0.000 0.898 247 Q HN 0.610 nan 8.270 nan 0.000 0.426 248 N N -0.972 117.770 118.700 0.069 0.000 2.188 248 N HA -0.103 4.637 4.740 0.000 0.000 0.184 248 N C 1.575 177.211 175.510 0.210 0.000 1.018 248 N CA 1.338 54.540 53.050 0.253 0.000 0.858 248 N CB -0.177 38.432 38.487 0.204 0.000 0.989 248 N HN 0.055 nan 8.380 nan 0.000 0.426 249 V N 0.288 120.285 119.914 0.138 0.000 2.332 249 V HA -0.264 3.857 4.120 0.000 0.000 0.248 249 V C 1.862 178.107 176.094 0.252 0.000 1.055 249 V CA 1.541 63.941 62.300 0.168 0.000 1.038 249 V CB -0.654 31.255 31.823 0.143 0.000 0.651 249 V HN 0.397 nan 8.190 nan 0.000 0.450 250 Y N -0.873 119.442 120.300 0.025 0.000 2.200 250 Y HA -0.219 4.332 4.550 0.000 0.000 0.290 250 Y C 2.284 178.275 175.900 0.151 0.000 1.137 250 Y CA 1.573 59.650 58.100 -0.038 0.000 1.163 250 Y CB -0.258 37.936 38.460 -0.444 0.000 0.988 250 Y HN 0.222 nan 8.280 nan 0.000 0.518 251 W N 1.274 122.591 121.300 0.028 0.000 2.358 251 W HA -0.185 4.475 4.660 0.000 0.000 0.303 251 W C 2.067 178.526 176.519 -0.100 0.000 1.208 251 W CA 1.666 58.956 57.345 -0.092 0.000 1.274 251 W CB -0.915 28.549 29.460 0.006 0.000 1.138 251 W HN 0.225 nan 8.180 nan 0.000 0.515 252 D N -0.367 120.166 120.400 0.222 0.000 2.123 252 D HA -0.122 4.518 4.640 0.000 0.000 0.200 252 D C 2.281 178.605 176.300 0.040 0.000 0.976 252 D CA 1.313 55.375 54.000 0.103 0.000 0.831 252 D CB -0.487 40.370 40.800 0.096 0.000 0.974 252 D HN -0.062 nan 8.370 nan 0.000 0.469 253 V N 1.455 121.409 119.914 0.067 0.000 2.407 253 V HA -0.212 3.908 4.120 0.000 0.000 0.248 253 V C 2.450 178.462 176.094 -0.136 0.000 1.055 253 V CA 0.976 63.241 62.300 -0.058 0.000 1.049 253 V CB -0.378 31.374 31.823 -0.119 0.000 0.662 253 V HN 0.123 nan 8.190 nan 0.000 0.455 254 L N 0.287 121.477 121.223 -0.055 0.000 2.072 254 L HA -0.108 4.233 4.340 0.000 0.000 0.205 254 L C 2.410 179.202 176.870 -0.130 0.000 1.079 254 L CA 2.147 56.901 54.840 -0.143 0.000 0.752 254 L CB -0.726 41.155 42.059 -0.297 0.000 0.906 254 L HN 0.418 nan 8.230 nan 0.000 0.436 255 E N -0.659 119.496 120.200 -0.075 0.000 2.077 255 E HA -0.323 4.027 4.350 0.000 0.000 0.193 255 E C 2.350 178.915 176.600 -0.058 0.000 0.989 255 E CA 1.167 57.532 56.400 -0.059 0.000 0.800 255 E CB -0.055 29.621 29.700 -0.040 0.000 0.746 255 E HN 0.331 nan 8.360 nan 0.000 0.452 256 R N 0.658 121.120 120.500 -0.064 0.000 2.091 256 R HA -0.098 4.242 4.340 0.000 0.000 0.238 256 R C 2.255 178.501 176.300 -0.090 0.000 1.136 256 R CA 1.498 57.561 56.100 -0.062 0.000 0.959 256 R CB -0.415 29.846 30.300 -0.065 0.000 0.856 256 R HN 0.280 nan 8.270 nan 0.000 0.437 257 I N 0.477 120.938 120.570 -0.182 0.000 2.286 257 I HA -0.274 3.896 4.170 0.000 0.000 0.248 257 I C 2.182 178.186 176.117 -0.189 0.000 1.115 257 I CA 1.429 62.528 61.300 -0.335 0.000 1.392 257 I CB -0.328 37.373 38.000 -0.499 0.000 1.065 257 I HN 0.168 nan 8.210 nan 0.000 0.418 258 K N 1.677 122.046 120.400 -0.050 0.000 2.026 258 K HA -0.157 4.163 4.320 0.000 0.000 0.208 258 K C 2.112 178.835 176.600 0.206 0.000 1.048 258 K CA 1.620 58.010 56.287 0.171 0.000 0.929 258 K CB -0.192 32.318 32.500 0.017 0.000 0.713 258 K HN 0.164 nan 8.250 nan 0.000 0.439 259 R N 0.236 120.787 120.500 0.084 0.000 2.062 259 R HA -0.017 4.324 4.340 0.000 0.000 0.229 259 R C 2.292 178.645 176.300 0.087 0.000 1.128 259 R CA 1.327 57.471 56.100 0.074 0.000 0.960 259 R CB -0.284 30.035 30.300 0.032 0.000 0.855 259 R HN 0.235 nan 8.270 nan 0.000 0.432 260 E N 0.386 120.642 120.200 0.094 0.000 2.077 260 E HA -0.167 4.184 4.350 0.000 0.000 0.193 260 E C 1.902 178.623 176.600 0.202 0.000 0.989 260 E CA 1.193 57.668 56.400 0.125 0.000 0.800 260 E CB -0.195 29.587 29.700 0.136 0.000 0.746 260 E HN 0.198 nan 8.360 nan 0.000 0.452 261 F N 1.972 121.874 119.950 -0.081 0.000 2.134 261 F HA -0.146 4.381 4.527 0.000 0.000 0.299 261 F C 2.148 177.798 175.800 -0.249 0.000 1.097 261 F CA 0.899 58.761 58.000 -0.229 0.000 1.264 261 F CB -0.661 38.082 39.000 -0.428 0.000 1.001 261 F HN -0.017 nan 8.300 nan 0.000 0.479 262 D N -0.091 120.342 120.400 0.054 0.000 2.104 262 D HA -0.153 4.487 4.640 0.000 0.000 0.194 262 D C 2.367 178.650 176.300 -0.028 0.000 0.994 262 D CA 1.540 55.534 54.000 -0.010 0.000 0.830 262 D CB -0.492 40.341 40.800 0.055 0.000 0.959 262 D HN 0.221 nan 8.370 nan 0.000 0.452 263 A N 1.039 123.858 122.820 -0.001 0.000 1.902 263 A HA -0.026 4.294 4.320 0.000 0.000 0.217 263 A C 2.243 179.798 177.584 -0.048 0.000 1.181 263 A CA 2.034 54.060 52.037 -0.017 0.000 0.623 263 A CB -0.635 18.364 19.000 -0.002 0.000 0.818 263 A HN 0.229 nan 8.150 nan 0.000 0.443 264 A N -1.693 121.087 122.820 -0.067 0.000 2.216 264 A HA 0.355 4.675 4.320 0.000 0.000 0.214 264 A C 1.847 179.341 177.584 -0.151 0.000 1.160 264 A CA 1.383 53.351 52.037 -0.115 0.000 0.725 264 A CB -1.103 17.801 19.000 -0.160 0.000 0.784 264 A HN 1.988 nan 8.150 nan 0.000 0.472 265 G N -1.160 107.552 108.800 -0.146 0.000 2.137 265 G HA2 -0.219 3.741 3.960 0.000 0.000 0.237 265 G HA3 -0.219 3.741 3.960 0.000 0.000 0.237 265 G C 0.042 174.812 174.900 -0.217 0.000 1.002 265 G CA 0.230 45.239 45.100 -0.152 0.000 0.702 265 G HN 0.489 nan 8.290 nan 0.000 0.515 266 I N 1.157 121.528 120.570 -0.330 0.000 2.395 266 I HA 0.405 4.575 4.170 0.000 0.000 0.289 266 I C 0.709 176.567 176.117 -0.432 0.000 1.023 266 I CA -0.196 60.836 61.300 -0.447 0.000 1.350 266 I CB 1.695 39.206 38.000 -0.816 0.000 1.409 266 I HN 0.126 nan 8.210 nan 0.000 0.507 267 S N 6.331 121.848 115.700 -0.304 0.000 2.429 267 S HA 0.474 4.944 4.470 0.000 0.000 0.302 267 S C -0.429 174.088 174.600 -0.139 0.000 1.115 267 S CA -0.575 57.484 58.200 -0.236 0.000 1.095 267 S CB 0.185 63.313 63.200 -0.120 0.000 0.987 267 S HN 0.330 nan 8.310 nan 0.000 0.474 268 F N 6.888 126.833 119.950 -0.008 0.000 2.464 268 F HA 0.265 4.792 4.527 0.000 0.000 0.353 268 F C -1.205 174.527 175.800 -0.115 0.000 1.191 268 F CA -1.840 56.156 58.000 -0.007 0.000 1.147 268 F CB 0.475 39.472 39.000 -0.005 0.000 1.294 268 F HN 0.432 nan 8.300 nan 0.000 0.583 269 P HA -0.007 nan 4.420 nan 0.000 0.270 269 P C -1.009 176.301 177.300 0.016 0.000 1.223 269 P CA 0.048 63.153 63.100 0.008 0.000 0.785 269 P CB 0.902 32.651 31.700 0.081 0.000 0.923 270 Y N 0.147 120.510 120.300 0.105 0.000 2.480 270 Y HA 0.365 4.915 4.550 0.000 0.000 0.323 270 Y C -1.514 174.434 175.900 0.079 0.000 1.267 270 Y CA -2.505 55.645 58.100 0.084 0.000 1.336 270 Y CB -0.860 37.642 38.460 0.070 0.000 1.361 270 Y HN 0.269 nan 8.280 nan 0.000 0.518 271 P HA -0.004 nan 4.420 nan 0.000 0.260 271 P C -0.717 176.669 177.300 0.143 0.000 1.185 271 P CA 0.229 63.424 63.100 0.159 0.000 0.763 271 P CB 0.352 32.119 31.700 0.112 0.000 0.776 272 Q N 2.558 122.435 119.800 0.128 0.000 2.260 272 Q HA 0.651 4.991 4.340 0.000 0.000 0.238 272 Q C -0.183 175.863 176.000 0.076 0.000 0.948 272 Q CA -0.236 55.630 55.803 0.106 0.000 0.895 272 Q CB 1.514 30.319 28.738 0.110 0.000 1.218 272 Q HN 0.405 nan 8.270 nan 0.000 0.470 273 M N 1.457 121.091 119.600 0.058 0.000 2.298 273 M HA 0.228 4.708 4.480 0.000 0.000 0.255 273 M C -2.138 174.175 176.300 0.022 0.000 1.021 273 M CA -0.237 55.088 55.300 0.042 0.000 0.968 273 M CB 1.666 34.295 32.600 0.048 0.000 2.037 273 M HN 0.245 nan 8.290 nan 0.000 0.478 274 D N 3.503 123.907 120.400 0.007 0.000 2.280 274 D HA 0.428 5.068 4.640 0.000 0.000 0.243 274 D C -1.109 175.183 176.300 -0.012 0.000 1.129 274 D CA 0.118 54.107 54.000 -0.018 0.000 0.848 274 D CB 2.237 43.021 40.800 -0.027 0.000 1.107 274 D HN 0.465 nan 8.370 nan 0.000 0.471 275 V N 3.964 123.856 119.914 -0.036 0.000 2.448 275 V HA 0.292 4.412 4.120 0.000 0.000 0.295 275 V C -0.894 175.161 176.094 -0.065 0.000 1.025 275 V CA -0.773 61.531 62.300 0.008 0.000 0.859 275 V CB 1.490 33.379 31.823 0.110 0.000 0.988 275 V HN 0.381 nan 8.190 nan 0.000 0.431 276 N N 7.179 125.902 118.700 0.039 0.000 2.437 276 N HA 0.383 5.123 4.740 0.000 0.000 0.259 276 N C -0.634 175.021 175.510 0.242 0.000 0.983 276 N CA -0.067 53.008 53.050 0.042 0.000 0.937 276 N CB 1.195 39.704 38.487 0.036 0.000 1.122 276 N HN 0.582 nan 8.380 nan 0.000 0.499 277 F N 1.430 121.382 119.950 0.004 0.000 2.443 277 F HA 0.221 4.748 4.527 0.000 0.000 0.353 277 F C 0.988 176.790 175.800 0.003 0.000 1.101 277 F CA -0.346 57.657 58.000 0.004 0.000 1.226 277 F CB 1.087 40.090 39.000 0.004 0.000 1.140 277 F HN 0.066 nan 8.300 nan 0.000 0.557 278 K N 4.048 124.540 120.400 0.153 0.000 2.601 278 K HA 0.310 4.630 4.320 0.000 0.000 0.249 278 K C -0.662 175.944 176.600 0.011 0.000 0.966 278 K CA -0.967 55.364 56.287 0.073 0.000 0.827 278 K CB 2.153 34.685 32.500 0.053 0.000 1.178 278 K HN 0.470 nan 8.250 nan 0.000 0.437 279 R N 1.345 121.853 120.500 0.013 0.000 2.560 279 R HA 0.548 4.888 4.340 0.000 0.000 0.270 279 R C -0.231 176.063 176.300 -0.009 0.000 1.074 279 R CA -0.507 55.585 56.100 -0.014 0.000 1.140 279 R CB 1.573 31.871 30.300 -0.003 0.000 1.073 279 R HN 0.440 nan 8.270 nan 0.000 0.527 280 V N 0.000 119.903 119.914 -0.018 0.000 2.409 280 V HA 0.000 4.120 4.120 0.000 0.000 0.244 280 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 280 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556