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 3jx8_1_A DATA FIRST_RESID 23 DATA SEQUENCE DKRIDGNGNP ETREIKISDY DEITFVGSAD FEYEQSDKAP YLSVTIDENL DATA SEQUENCE FDYLVTEVEG GTLKIYPKSI KKGFNNNSYD LRPTVYKIKS NSKELKELNT DATA SEQUENCE VGSGSFIISK PTKVNRXEIN XAGSGNVELR GPVKGYKLEC NXAGSGNIIA DATA SEQUENCE KDIQLDNLSC SLASSGEIEV IGTVDRASFN VAGSGEIKAF DCQARKAECN DATA SEQUENCE IASSGEISVY ATQILDANIV GSGEIHYKGD PEISKSIXGS GSINKVK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.380 176.300 0.134 0.000 2.045 23 D CA 0.000 54.054 54.000 0.090 0.000 0.868 23 D CB 0.000 40.817 40.800 0.029 0.000 0.688 24 K N -0.302 120.128 120.400 0.050 0.000 2.098 24 K HA 0.134 4.455 4.320 0.001 0.000 0.203 24 K C 1.541 178.190 176.600 0.081 0.000 1.051 24 K CA 0.424 56.728 56.287 0.029 0.000 0.957 24 K CB 0.570 33.052 32.500 -0.030 0.000 0.738 24 K HN 0.327 nan 8.250 nan 0.000 0.447 25 R N 1.740 122.255 120.500 0.024 0.000 2.265 25 R HA 0.210 4.550 4.340 0.001 0.000 0.319 25 R C -0.980 175.270 176.300 -0.084 0.000 1.006 25 R CA -0.267 55.823 56.100 -0.018 0.000 0.880 25 R CB 0.602 30.887 30.300 -0.025 0.000 1.077 25 R HN -0.003 nan 8.270 nan 0.000 0.454 26 I N 4.233 124.703 120.570 -0.167 0.000 2.410 26 I HA 0.261 4.431 4.170 0.001 0.000 0.286 26 I C -0.649 175.337 176.117 -0.219 0.000 1.009 26 I CA -0.833 60.286 61.300 -0.303 0.000 1.111 26 I CB 1.597 39.166 38.000 -0.719 0.000 1.262 26 I HN 0.578 nan 8.210 nan 0.000 0.443 27 D N 4.541 124.846 120.400 -0.157 0.000 2.255 27 D HA 0.322 4.963 4.640 0.001 0.000 0.249 27 D C 0.691 176.920 176.300 -0.118 0.000 1.078 27 D CA 0.003 53.936 54.000 -0.112 0.000 0.896 27 D CB 2.154 42.910 40.800 -0.072 0.000 1.194 27 D HN 0.682 nan 8.370 nan 0.000 0.429 28 G N 1.118 109.855 108.800 -0.105 0.000 2.380 28 G HA2 -0.041 3.919 3.960 0.001 0.000 0.242 28 G HA3 -0.041 3.919 3.960 0.001 0.000 0.242 28 G C 1.063 175.925 174.900 -0.062 0.000 1.298 28 G CA -0.449 44.593 45.100 -0.096 0.000 0.878 28 G HN 0.473 nan 8.290 nan 0.000 0.542 29 N N 1.161 119.831 118.700 -0.049 0.000 2.521 29 N HA 0.091 4.831 4.740 0.001 0.000 0.188 29 N C 1.532 177.031 175.510 -0.019 0.000 1.146 29 N CA 0.748 53.781 53.050 -0.028 0.000 0.893 29 N CB 0.109 38.587 38.487 -0.015 0.000 0.975 29 N HN 1.205 nan 8.380 nan 0.000 0.451 30 G N -0.251 108.536 108.800 -0.023 0.000 2.159 30 G HA2 -0.262 3.698 3.960 0.001 0.000 0.256 30 G HA3 -0.262 3.698 3.960 0.001 0.000 0.256 30 G C -0.605 174.293 174.900 -0.004 0.000 0.977 30 G CA 0.017 45.109 45.100 -0.013 0.000 0.652 30 G HN 0.476 nan 8.290 nan 0.000 0.531 31 N N 1.752 120.451 118.700 -0.001 0.000 2.707 31 N HA 0.459 5.199 4.740 0.001 0.000 0.235 31 N C -2.894 172.628 175.510 0.020 0.000 1.028 31 N CA -1.282 51.775 53.050 0.011 0.000 0.906 31 N CB 1.638 40.135 38.487 0.016 0.000 1.131 31 N HN 0.159 nan 8.380 nan 0.000 0.509 32 P HA 0.101 nan 4.420 nan 0.000 0.271 32 P C -0.333 177.009 177.300 0.069 0.000 1.216 32 P CA 0.079 63.199 63.100 0.032 0.000 0.771 32 P CB 1.035 32.752 31.700 0.029 0.000 0.864 33 E N 1.561 121.837 120.200 0.128 0.000 2.248 33 E HA 0.405 4.755 4.350 0.001 0.000 0.267 33 E C -1.112 175.639 176.600 0.251 0.000 0.877 33 E CA -0.632 55.879 56.400 0.186 0.000 0.759 33 E CB 1.179 31.029 29.700 0.250 0.000 1.182 33 E HN 0.220 nan 8.360 nan 0.000 0.418 34 T N 4.046 118.689 114.554 0.148 0.000 2.794 34 T HA 0.476 4.826 4.350 0.001 0.000 0.280 34 T C -0.485 174.243 174.700 0.046 0.000 0.987 34 T CA -0.576 61.603 62.100 0.133 0.000 0.993 34 T CB 0.777 69.693 68.868 0.081 0.000 0.939 34 T HN 0.343 nan 8.240 nan 0.000 0.449 35 R N 2.294 122.810 120.500 0.026 0.000 2.513 35 R HA 0.315 4.656 4.340 0.001 0.000 0.301 35 R C -0.595 175.650 176.300 -0.092 0.000 0.968 35 R CA -0.729 55.297 56.100 -0.124 0.000 0.872 35 R CB 2.099 32.167 30.300 -0.386 0.000 1.177 35 R HN 0.626 nan 8.270 nan 0.000 0.444 36 E N 3.476 123.616 120.200 -0.101 0.000 2.229 36 E HA 0.226 4.576 4.350 0.001 0.000 0.283 36 E C -0.383 176.125 176.600 -0.155 0.000 1.030 36 E CA -0.114 56.195 56.400 -0.151 0.000 0.836 36 E CB 1.251 30.907 29.700 -0.073 0.000 1.068 36 E HN 0.333 nan 8.360 nan 0.000 0.401 37 I N 2.289 122.746 120.570 -0.188 0.000 2.378 37 I HA 0.093 4.263 4.170 0.001 0.000 0.291 37 I C 0.180 176.234 176.117 -0.104 0.000 0.992 37 I CA -0.775 60.448 61.300 -0.130 0.000 1.154 37 I CB 1.570 39.506 38.000 -0.108 0.000 1.315 37 I HN 0.121 nan 8.210 nan 0.000 0.448 38 K N 7.696 128.060 120.400 -0.060 0.000 2.416 38 K HA 0.462 4.783 4.320 0.001 0.000 0.283 38 K C -0.629 175.972 176.600 0.001 0.000 1.037 38 K CA 0.014 56.288 56.287 -0.021 0.000 0.995 38 K CB -0.048 32.446 32.500 -0.010 0.000 0.938 38 K HN 0.591 nan 8.250 nan 0.000 0.475 39 I N -0.009 120.582 120.570 0.034 0.000 2.894 39 I HA 0.568 4.738 4.170 0.001 0.000 0.302 39 I C -0.046 176.134 176.117 0.105 0.000 1.188 39 I CA -0.835 60.509 61.300 0.074 0.000 1.014 39 I CB 2.575 40.640 38.000 0.109 0.000 1.242 39 I HN 0.471 nan 8.210 nan 0.000 0.430 40 S N 1.790 117.559 115.700 0.116 0.000 2.655 40 S HA 0.174 4.645 4.470 0.001 0.000 0.265 40 S C -0.331 174.379 174.600 0.183 0.000 1.240 40 S CA -0.343 57.930 58.200 0.121 0.000 0.986 40 S CB 0.636 63.898 63.200 0.103 0.000 0.985 40 S HN 0.809 nan 8.310 nan 0.000 0.562 41 D N 0.271 120.745 120.400 0.123 0.000 2.390 41 D HA 0.269 4.909 4.640 0.001 0.000 0.236 41 D C -0.828 175.582 176.300 0.183 0.000 1.189 41 D CA 0.474 54.523 54.000 0.081 0.000 0.887 41 D CB 0.187 40.997 40.800 0.016 0.000 1.198 41 D HN 0.466 nan 8.370 nan 0.000 0.444 42 Y N -0.899 119.464 120.300 0.105 0.000 2.571 42 Y HA 0.396 4.946 4.550 0.001 0.000 0.341 42 Y C -0.534 175.425 175.900 0.099 0.000 1.076 42 Y CA -1.018 57.140 58.100 0.097 0.000 1.029 42 Y CB 1.174 39.700 38.460 0.109 0.000 1.308 42 Y HN 0.227 nan 8.280 nan 0.000 0.461 43 D N -0.712 119.818 120.400 0.217 0.000 2.469 43 D HA 0.186 4.826 4.640 0.001 0.000 0.215 43 D C -0.316 176.079 176.300 0.158 0.000 1.154 43 D CA 0.068 54.146 54.000 0.130 0.000 0.832 43 D CB 0.737 41.583 40.800 0.075 0.000 1.008 43 D HN 0.725 nan 8.370 nan 0.000 0.506 44 E N 0.086 120.434 120.200 0.247 0.000 2.343 44 E HA 0.537 4.887 4.350 0.001 0.000 0.278 44 E C -1.507 175.161 176.600 0.115 0.000 0.910 44 E CA -0.803 55.675 56.400 0.130 0.000 0.757 44 E CB 1.997 31.745 29.700 0.081 0.000 1.218 44 E HN -0.004 nan 8.360 nan 0.000 0.435 45 I N 2.550 123.124 120.570 0.007 0.000 2.466 45 I HA 0.284 4.454 4.170 0.001 0.000 0.289 45 I C -0.695 175.425 176.117 0.005 0.000 1.026 45 I CA -0.613 60.669 61.300 -0.030 0.000 1.078 45 I CB 2.341 40.281 38.000 -0.101 0.000 1.249 45 I HN 0.410 nan 8.210 nan 0.000 0.429 46 T N 6.471 121.078 114.554 0.089 0.000 2.770 46 T HA 0.403 4.753 4.350 0.001 0.000 0.297 46 T C -0.895 173.989 174.700 0.307 0.000 0.997 46 T CA -0.233 61.950 62.100 0.139 0.000 0.949 46 T CB 0.381 69.334 68.868 0.141 0.000 0.941 46 T HN 0.271 nan 8.240 nan 0.000 0.457 47 F N 5.202 125.213 119.950 0.101 0.000 2.499 47 F HA 0.666 5.193 4.527 0.001 0.000 0.333 47 F C -1.384 174.513 175.800 0.162 0.000 1.138 47 F CA -1.479 56.640 58.000 0.198 0.000 0.945 47 F CB 0.928 40.067 39.000 0.230 0.000 1.181 47 F HN 0.240 nan 8.300 nan 0.000 0.435 48 V N 6.088 125.956 119.914 -0.077 0.000 2.448 48 V HA 0.976 5.096 4.120 0.001 0.000 0.295 48 V C 0.177 176.088 176.094 -0.306 0.000 1.025 48 V CA 0.026 62.170 62.300 -0.259 0.000 0.859 48 V CB 0.804 32.635 31.823 0.014 0.000 0.988 48 V HN 1.244 nan 8.190 nan 0.000 0.431 49 G N 3.490 112.021 108.800 -0.450 0.000 2.346 49 G HA2 0.179 4.139 3.960 0.001 0.000 0.294 49 G HA3 0.179 4.139 3.960 0.001 0.000 0.294 49 G C 0.071 174.892 174.900 -0.131 0.000 1.294 49 G CA 0.008 45.034 45.100 -0.124 0.000 0.962 49 G HN 1.202 nan 8.290 nan 0.000 0.508 50 S N -0.649 115.127 115.700 0.127 0.000 2.554 50 S HA 0.655 5.125 4.470 0.001 0.000 0.226 50 S C 1.123 175.794 174.600 0.118 0.000 0.980 50 S CA 1.216 59.493 58.200 0.129 0.000 0.939 50 S CB 0.285 63.578 63.200 0.156 0.000 0.832 50 S HN 2.148 nan 8.310 nan 0.000 0.486 51 A N 1.639 124.437 122.820 -0.035 0.000 2.406 51 A HA 0.382 4.702 4.320 0.001 0.000 0.243 51 A C -0.164 177.420 177.584 0.000 0.000 1.082 51 A CA -0.246 51.562 52.037 -0.383 0.000 0.786 51 A CB 0.015 18.337 19.000 -1.130 0.000 1.029 51 A HN 0.404 nan 8.150 nan 0.000 0.495 52 D N 0.913 121.281 120.400 -0.054 0.000 2.339 52 D HA 0.345 4.986 4.640 0.001 0.000 0.241 52 D C -1.222 175.039 176.300 -0.065 0.000 1.183 52 D CA 0.587 54.588 54.000 0.000 0.000 0.859 52 D CB 0.587 41.390 40.800 0.006 0.000 1.067 52 D HN 0.289 nan 8.370 nan 0.000 0.484 53 F N 2.374 122.168 119.950 -0.260 0.000 2.402 53 F HA 0.249 4.777 4.527 0.001 0.000 0.355 53 F C 0.074 175.598 175.800 -0.460 0.000 1.123 53 F CA -1.136 56.599 58.000 -0.443 0.000 1.021 53 F CB 0.967 39.538 39.000 -0.715 0.000 1.160 53 F HN 0.111 nan 8.300 nan 0.000 0.451 54 E N 6.048 126.292 120.200 0.073 0.000 2.134 54 E HA 0.211 4.561 4.350 0.001 0.000 0.278 54 E C -1.736 174.926 176.600 0.104 0.000 0.959 54 E CA -0.636 55.757 56.400 -0.012 0.000 0.783 54 E CB 2.014 31.704 29.700 -0.016 0.000 1.095 54 E HN 0.606 nan 8.360 nan 0.000 0.399 55 Y N 2.268 122.456 120.300 -0.187 0.000 2.499 55 Y HA 0.375 4.926 4.550 0.000 0.000 0.347 55 Y C -0.952 174.951 175.900 0.005 0.000 0.987 55 Y CA -0.646 57.433 58.100 -0.036 0.000 1.044 55 Y CB 1.520 39.896 38.460 -0.139 0.000 1.245 55 Y HN 0.361 nan 8.280 nan 0.000 0.461 56 E N 3.499 123.134 120.200 -0.942 0.000 2.356 56 E HA 0.218 4.569 4.350 0.001 0.000 0.275 56 E C -1.551 174.481 176.600 -0.946 0.000 0.904 56 E CA -0.969 55.027 56.400 -0.674 0.000 0.757 56 E CB 2.222 31.746 29.700 -0.294 0.000 1.232 56 E HN 0.729 nan 8.360 nan 0.000 0.442 57 Q N 0.724 120.308 119.800 -0.360 0.000 2.293 57 Q HA 0.504 4.844 4.340 0.001 0.000 0.251 57 Q C -0.300 175.618 176.000 -0.136 0.000 0.930 57 Q CA -0.079 55.637 55.803 -0.144 0.000 0.893 57 Q CB 1.368 30.134 28.738 0.046 0.000 1.215 57 Q HN 0.376 nan 8.270 nan 0.000 0.425 58 S N 0.856 116.492 115.700 -0.106 0.000 2.543 58 S HA 0.150 4.621 4.470 0.001 0.000 0.274 58 S C -0.805 173.764 174.600 -0.053 0.000 1.149 58 S CA -0.725 57.427 58.200 -0.080 0.000 0.866 58 S CB 1.247 64.386 63.200 -0.100 0.000 1.111 58 S HN 0.592 nan 8.310 nan 0.000 0.457 59 D N 2.037 122.414 120.400 -0.038 0.000 2.355 59 D HA 0.125 4.765 4.640 0.001 0.000 0.218 59 D C 0.369 176.654 176.300 -0.024 0.000 1.004 59 D CA 0.496 54.481 54.000 -0.026 0.000 0.880 59 D CB 0.228 41.017 40.800 -0.019 0.000 0.911 59 D HN 0.472 nan 8.370 nan 0.000 0.528 60 K N 0.750 121.131 120.400 -0.032 0.000 2.234 60 K HA 0.319 4.640 4.320 0.001 0.000 0.251 60 K C 0.427 177.022 176.600 -0.008 0.000 1.011 60 K CA -0.385 55.886 56.287 -0.026 0.000 0.889 60 K CB 0.545 33.018 32.500 -0.045 0.000 1.011 60 K HN -0.099 nan 8.250 nan 0.000 0.505 61 A N 2.709 125.534 122.820 0.008 0.000 2.561 61 A HA 0.089 4.409 4.320 0.001 0.000 0.234 61 A C -1.986 175.639 177.584 0.069 0.000 1.055 61 A CA -0.848 51.211 52.037 0.037 0.000 0.756 61 A CB -0.680 18.350 19.000 0.051 0.000 0.986 61 A HN 0.429 nan 8.150 nan 0.000 0.505 62 P HA 0.185 nan 4.420 nan 0.000 0.268 62 P C -1.120 176.312 177.300 0.220 0.000 1.205 62 P CA 0.585 63.755 63.100 0.118 0.000 0.771 62 P CB 0.332 32.093 31.700 0.101 0.000 0.858 63 Y N 3.387 123.749 120.300 0.104 0.000 2.504 63 Y HA 0.594 5.144 4.550 0.001 0.000 0.344 63 Y C -1.826 174.149 175.900 0.126 0.000 1.023 63 Y CA -1.279 56.872 58.100 0.086 0.000 1.020 63 Y CB 1.783 40.265 38.460 0.037 0.000 1.282 63 Y HN 0.304 nan 8.280 nan 0.000 0.454 64 L N 4.889 125.759 121.223 -0.588 0.000 2.464 64 L HA 0.756 5.096 4.340 0.001 0.000 0.266 64 L C -1.538 174.902 176.870 -0.716 0.000 0.965 64 L CA -0.176 54.382 54.840 -0.469 0.000 0.833 64 L CB 2.120 44.068 42.059 -0.186 0.000 1.296 64 L HN 0.585 nan 8.230 nan 0.000 0.405 65 S N 3.881 119.290 115.700 -0.485 0.000 2.538 65 S HA 0.925 5.395 4.470 0.001 0.000 0.288 65 S C -1.624 172.903 174.600 -0.121 0.000 1.108 65 S CA -0.428 57.615 58.200 -0.262 0.000 0.971 65 S CB 1.562 64.702 63.200 -0.100 0.000 1.041 65 S HN 0.512 nan 8.310 nan 0.000 0.483 66 V N 3.816 123.727 119.914 -0.006 0.000 2.638 66 V HA 0.578 4.698 4.120 0.001 0.000 0.306 66 V C -0.441 175.777 176.094 0.208 0.000 1.052 66 V CA -0.614 61.741 62.300 0.092 0.000 0.885 66 V CB 2.127 34.069 31.823 0.197 0.000 0.999 66 V HN 0.946 nan 8.190 nan 0.000 0.424 67 T N 6.265 120.907 114.554 0.147 0.000 2.786 67 T HA 0.778 5.129 4.350 0.001 0.000 0.283 67 T C -0.586 174.141 174.700 0.044 0.000 0.992 67 T CA -0.154 62.027 62.100 0.135 0.000 0.954 67 T CB 1.096 70.021 68.868 0.094 0.000 0.934 67 T HN 0.570 nan 8.240 nan 0.000 0.440 68 I N 1.493 121.984 120.570 -0.132 0.000 3.093 68 I HA 0.321 4.491 4.170 0.001 0.000 0.308 68 I C -1.238 174.721 176.117 -0.263 0.000 1.303 68 I CA -1.134 59.966 61.300 -0.333 0.000 0.975 68 I CB 2.317 39.844 38.000 -0.788 0.000 1.286 68 I HN 0.475 nan 8.210 nan 0.000 0.459 69 D N 3.910 124.181 120.400 -0.215 0.000 2.583 69 D HA -0.068 4.573 4.640 0.001 0.000 0.232 69 D C 1.052 177.286 176.300 -0.110 0.000 1.128 69 D CA 0.541 54.467 54.000 -0.123 0.000 0.859 69 D CB 0.653 41.385 40.800 -0.113 0.000 1.169 69 D HN 0.563 nan 8.370 nan 0.000 0.481 70 E N 2.650 122.867 120.200 0.029 0.000 2.171 70 E HA -0.359 3.991 4.350 0.001 0.000 0.197 70 E C 1.204 177.891 176.600 0.145 0.000 0.997 70 E CA 1.086 57.584 56.400 0.164 0.000 0.810 70 E CB -0.307 29.468 29.700 0.124 0.000 0.738 70 E HN 0.539 nan 8.360 nan 0.000 0.467 71 N N 1.800 120.531 118.700 0.052 0.000 2.396 71 N HA -0.139 4.601 4.740 0.001 0.000 0.180 71 N C 1.857 177.428 175.510 0.102 0.000 1.028 71 N CA 0.884 53.977 53.050 0.072 0.000 0.893 71 N CB -0.411 38.101 38.487 0.042 0.000 0.967 71 N HN 0.340 nan 8.380 nan 0.000 0.440 72 L N -0.922 120.280 121.223 -0.034 0.000 2.418 72 L HA 0.117 4.458 4.340 0.001 0.000 0.218 72 L C 1.637 178.469 176.870 -0.063 0.000 1.125 72 L CA 0.238 55.036 54.840 -0.070 0.000 0.835 72 L CB -0.416 41.467 42.059 -0.293 0.000 0.953 72 L HN -0.118 nan 8.230 nan 0.000 0.454 73 F N 0.959 120.889 119.950 -0.033 0.000 2.161 73 F HA -0.253 4.274 4.527 0.000 0.000 0.300 73 F C 2.187 177.933 175.800 -0.089 0.000 1.089 73 F CA 1.379 59.341 58.000 -0.064 0.000 1.282 73 F CB -0.466 38.493 39.000 -0.068 0.000 1.010 73 F HN 0.158 nan 8.300 nan 0.000 0.485 74 D N -1.450 118.977 120.400 0.045 0.000 2.309 74 D HA -0.189 4.451 4.640 0.001 0.000 0.212 74 D C 1.309 177.337 176.300 -0.453 0.000 0.968 74 D CA 1.272 55.135 54.000 -0.229 0.000 0.882 74 D CB -0.343 40.215 40.800 -0.402 0.000 0.918 74 D HN 0.374 nan 8.370 nan 0.000 0.503 75 Y N -0.605 119.605 120.300 -0.150 0.000 2.507 75 Y HA 0.282 4.832 4.550 0.000 0.000 0.254 75 Y C 0.331 176.187 175.900 -0.074 0.000 1.171 75 Y CA -0.513 57.454 58.100 -0.222 0.000 1.238 75 Y CB 0.618 38.838 38.460 -0.401 0.000 1.148 75 Y HN -0.151 nan 8.280 nan 0.000 0.525 76 L N 0.122 121.371 121.223 0.043 0.000 2.365 76 L HA 0.639 4.980 4.340 0.001 0.000 0.273 76 L C -0.801 176.048 176.870 -0.035 0.000 1.000 76 L CA -1.022 53.830 54.840 0.021 0.000 0.819 76 L CB 1.663 43.711 42.059 -0.018 0.000 1.284 76 L HN -0.261 nan 8.230 nan 0.000 0.418 77 V N 2.808 122.619 119.914 -0.172 0.000 2.439 77 V HA 0.614 4.734 4.120 0.001 0.000 0.282 77 V C -0.057 175.891 176.094 -0.244 0.000 1.039 77 V CA -0.182 61.940 62.300 -0.296 0.000 0.913 77 V CB 1.417 32.817 31.823 -0.706 0.000 0.983 77 V HN 0.882 nan 8.190 nan 0.000 0.460 78 T N 1.661 116.143 114.554 -0.120 0.000 3.089 78 T HA 0.684 5.035 4.350 0.001 0.000 0.340 78 T C -0.845 173.822 174.700 -0.056 0.000 1.008 78 T CA -0.704 61.359 62.100 -0.061 0.000 1.096 78 T CB 0.753 69.628 68.868 0.013 0.000 1.024 78 T HN 0.911 nan 8.240 nan 0.000 0.477 79 E N 0.996 121.161 120.200 -0.057 0.000 2.416 79 E HA 0.619 4.970 4.350 0.001 0.000 0.280 79 E C -1.936 174.653 176.600 -0.019 0.000 1.055 79 E CA -1.237 55.145 56.400 -0.031 0.000 0.825 79 E CB 1.582 31.270 29.700 -0.020 0.000 1.312 79 E HN 0.256 nan 8.360 nan 0.000 0.452 80 V N 1.035 120.953 119.914 0.008 0.000 2.483 80 V HA 0.538 4.659 4.120 0.001 0.000 0.295 80 V C -0.402 175.724 176.094 0.055 0.000 1.035 80 V CA -0.319 62.002 62.300 0.034 0.000 0.896 80 V CB 1.335 33.213 31.823 0.093 0.000 0.986 80 V HN 0.702 nan 8.190 nan 0.000 0.447 81 E N 3.417 123.657 120.200 0.066 0.000 2.343 81 E HA 0.438 4.789 4.350 0.001 0.000 0.286 81 E C 0.256 176.900 176.600 0.073 0.000 0.915 81 E CA 0.114 56.554 56.400 0.066 0.000 0.784 81 E CB 1.819 31.557 29.700 0.062 0.000 1.251 81 E HN 1.014 nan 8.360 nan 0.000 0.407 82 G N 2.829 111.669 108.800 0.068 0.000 2.273 82 G HA2 -0.228 3.732 3.960 0.001 0.000 0.280 82 G HA3 -0.228 3.732 3.960 0.001 0.000 0.280 82 G C 0.926 175.874 174.900 0.080 0.000 1.047 82 G CA 0.842 45.981 45.100 0.065 0.000 0.869 82 G HN 1.601 nan 8.290 nan 0.000 0.502 83 G N -2.232 106.629 108.800 0.102 0.000 2.179 83 G HA2 -0.034 3.926 3.960 0.001 0.000 0.257 83 G HA3 -0.034 3.926 3.960 0.001 0.000 0.257 83 G C 0.292 175.298 174.900 0.177 0.000 1.010 83 G CA 1.094 46.278 45.100 0.140 0.000 0.736 83 G HN 1.734 nan 8.290 nan 0.000 0.513 84 T N 0.306 114.942 114.554 0.136 0.000 2.812 84 T HA 0.521 4.871 4.350 0.001 0.000 0.282 84 T C -0.178 174.533 174.700 0.019 0.000 0.990 84 T CA -0.558 61.603 62.100 0.102 0.000 0.960 84 T CB 2.072 70.988 68.868 0.079 0.000 0.948 84 T HN 0.610 nan 8.240 nan 0.000 0.438 85 L N 4.202 125.327 121.223 -0.163 0.000 2.361 85 L HA 0.435 4.776 4.340 0.001 0.000 0.278 85 L C -0.347 176.492 176.870 -0.052 0.000 1.113 85 L CA 0.366 55.025 54.840 -0.302 0.000 0.849 85 L CB -0.119 41.407 42.059 -0.888 0.000 1.155 85 L HN 0.488 nan 8.230 nan 0.000 0.452 86 K N 7.054 127.470 120.400 0.025 0.000 2.450 86 K HA 0.578 4.899 4.320 0.001 0.000 0.257 86 K C -1.238 175.403 176.600 0.068 0.000 0.953 86 K CA -0.328 56.054 56.287 0.158 0.000 0.844 86 K CB 1.654 34.294 32.500 0.235 0.000 1.103 86 K HN 0.554 nan 8.250 nan 0.000 0.429 87 I N 4.863 125.563 120.570 0.217 0.000 2.468 87 I HA 0.377 4.547 4.170 0.001 0.000 0.284 87 I C -1.291 175.031 176.117 0.341 0.000 1.038 87 I CA -0.934 60.475 61.300 0.181 0.000 1.083 87 I CB 0.852 39.027 38.000 0.291 0.000 1.223 87 I HN 0.620 nan 8.210 nan 0.000 0.443 88 Y N 4.330 124.762 120.300 0.220 0.000 2.641 88 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 88 Y C -3.265 172.731 175.900 0.160 0.000 1.174 88 Y CA -3.192 55.016 58.100 0.179 0.000 1.057 88 Y CB 0.436 38.967 38.460 0.118 0.000 1.322 88 Y HN 0.184 nan 8.280 nan 0.000 0.457 89 P HA 0.145 nan 4.420 nan 0.000 0.268 89 P C -0.780 176.759 177.300 0.398 0.000 1.205 89 P CA -0.184 63.098 63.100 0.303 0.000 0.771 89 P CB 0.720 32.580 31.700 0.267 0.000 0.858 90 K N 1.289 121.910 120.400 0.369 0.000 2.336 90 K HA 0.164 4.484 4.320 0.001 0.000 0.262 90 K C 0.491 177.288 176.600 0.328 0.000 0.992 90 K CA -0.053 56.457 56.287 0.372 0.000 0.927 90 K CB 0.069 32.775 32.500 0.343 0.000 0.956 90 K HN 0.428 nan 8.250 nan 0.000 0.495 91 S N 1.434 117.252 115.700 0.196 0.000 2.568 91 S HA 0.035 4.505 4.470 0.001 0.000 0.282 91 S C 0.650 175.187 174.600 -0.105 0.000 1.338 91 S CA -0.433 57.783 58.200 0.026 0.000 1.045 91 S CB 0.157 63.380 63.200 0.039 0.000 0.873 91 S HN 0.308 nan 8.310 nan 0.000 0.516 92 I N 2.494 122.835 120.570 -0.382 0.000 2.668 92 I HA 0.004 4.175 4.170 0.001 0.000 0.285 92 I C 0.942 176.949 176.117 -0.184 0.000 1.168 92 I CA 0.114 61.061 61.300 -0.589 0.000 1.424 92 I CB 0.209 37.870 38.000 -0.565 0.000 1.377 92 I HN 0.547 nan 8.210 nan 0.000 0.560 93 K N 7.454 127.865 120.400 0.018 0.000 2.491 93 K HA -0.083 4.238 4.320 0.001 0.000 0.279 93 K C 0.327 176.899 176.600 -0.047 0.000 1.026 93 K CA 0.104 56.426 56.287 0.059 0.000 1.070 93 K CB 0.288 32.871 32.500 0.138 0.000 0.887 93 K HN 0.457 nan 8.250 nan 0.000 0.481 94 K N 1.491 121.861 120.400 -0.049 0.000 3.130 94 K HA -0.184 4.136 4.320 0.001 0.000 0.282 94 K C 0.543 176.797 176.600 -0.577 0.000 1.145 94 K CA 1.118 57.324 56.287 -0.135 0.000 0.831 94 K CB -1.988 30.476 32.500 -0.060 0.000 1.226 94 K HN 0.923 nan 8.250 nan 0.000 0.478 95 G N -0.277 108.237 108.800 -0.476 0.000 3.189 95 G HA2 0.256 4.216 3.960 0.001 0.000 0.225 95 G HA3 0.256 4.216 3.960 0.001 0.000 0.225 95 G C 0.368 174.977 174.900 -0.486 0.000 1.159 95 G CA -0.119 44.610 45.100 -0.618 0.000 0.763 95 G HN 0.215 nan 8.290 nan 0.000 0.549 96 F N -0.023 119.918 119.950 -0.016 0.000 3.057 96 F HA -0.229 4.298 4.527 0.001 0.000 0.287 96 F C 0.854 176.646 175.800 -0.014 0.000 0.834 96 F CA 0.125 58.119 58.000 -0.011 0.000 1.147 96 F CB -2.768 36.225 39.000 -0.011 0.000 1.245 96 F HN 0.379 nan 8.300 nan 0.000 0.509 97 N N -1.309 117.447 118.700 0.092 0.000 2.714 97 N HA -0.241 4.499 4.740 0.001 0.000 0.250 97 N C 0.708 176.232 175.510 0.023 0.000 1.117 97 N CA 1.122 54.198 53.050 0.043 0.000 0.719 97 N CB -1.225 37.294 38.487 0.054 0.000 1.081 97 N HN 0.567 nan 8.380 nan 0.000 0.557 98 N N 0.907 119.615 118.700 0.014 0.000 2.463 98 N HA 0.008 4.749 4.740 0.001 0.000 0.181 98 N C 0.178 175.663 175.510 -0.042 0.000 1.078 98 N CA 0.637 53.687 53.050 -0.001 0.000 0.902 98 N CB 0.170 38.666 38.487 0.015 0.000 0.970 98 N HN 0.695 nan 8.380 nan 0.000 0.451 99 N N -1.454 117.201 118.700 -0.075 0.000 3.127 99 N HA 0.154 4.895 4.740 0.001 0.000 0.239 99 N C -1.486 173.944 175.510 -0.134 0.000 1.407 99 N CA -0.569 52.423 53.050 -0.095 0.000 0.891 99 N CB 1.345 39.766 38.487 -0.110 0.000 1.447 99 N HN -0.075 nan 8.380 nan 0.000 0.507 100 S N -0.755 114.874 115.700 -0.118 0.000 2.677 100 S HA 0.575 5.045 4.470 0.001 0.000 0.304 100 S C -0.990 173.523 174.600 -0.145 0.000 1.108 100 S CA -0.699 57.431 58.200 -0.116 0.000 0.944 100 S CB 0.885 64.102 63.200 0.028 0.000 1.127 100 S HN 0.477 nan 8.310 nan 0.000 0.511 101 Y N 0.862 121.193 120.300 0.052 0.000 2.397 101 Y HA 0.324 4.874 4.550 0.000 0.000 0.335 101 Y C 0.707 176.601 175.900 -0.010 0.000 1.213 101 Y CA 0.144 58.253 58.100 0.016 0.000 1.391 101 Y CB 0.407 38.886 38.460 0.031 0.000 1.293 101 Y HN 0.704 nan 8.280 nan 0.000 0.557 102 D N 3.406 123.879 120.400 0.121 0.000 2.467 102 D HA 0.244 4.884 4.640 0.001 0.000 0.220 102 D C -1.162 175.141 176.300 0.005 0.000 1.103 102 D CA -0.202 53.826 54.000 0.047 0.000 0.886 102 D CB -0.077 40.732 40.800 0.016 0.000 1.025 102 D HN 0.416 nan 8.370 nan 0.000 0.514 103 L N 3.873 125.095 121.223 -0.002 0.000 2.312 103 L HA 0.483 4.824 4.340 0.001 0.000 0.281 103 L C 0.725 177.562 176.870 -0.054 0.000 1.070 103 L CA -0.771 54.024 54.840 -0.076 0.000 0.805 103 L CB 1.040 43.044 42.059 -0.092 0.000 1.174 103 L HN 0.089 nan 8.230 nan 0.000 0.434 104 R N 3.341 123.792 120.500 -0.083 0.000 2.505 104 R HA 0.349 4.690 4.340 0.001 0.000 0.284 104 R C -2.561 173.699 176.300 -0.066 0.000 1.324 104 R CA -1.936 54.134 56.100 -0.050 0.000 1.432 104 R CB 0.680 30.954 30.300 -0.043 0.000 1.107 104 R HN 0.324 nan 8.270 nan 0.000 0.587 105 P HA 0.084 nan 4.420 nan 0.000 0.274 105 P C 0.792 178.079 177.300 -0.022 0.000 1.231 105 P CA -0.098 62.955 63.100 -0.078 0.000 0.790 105 P CB 0.894 32.533 31.700 -0.103 0.000 0.951 106 T N -1.861 112.677 114.554 -0.027 0.000 3.054 106 T HA 0.176 4.527 4.350 0.001 0.000 0.259 106 T C 0.585 175.297 174.700 0.020 0.000 1.092 106 T CA 0.343 62.442 62.100 -0.002 0.000 1.121 106 T CB -0.136 68.726 68.868 -0.009 0.000 0.912 106 T HN 0.232 nan 8.240 nan 0.000 0.489 107 V N 0.928 120.857 119.914 0.025 0.000 2.891 107 V HA 0.568 4.688 4.120 0.001 0.000 0.304 107 V C -1.982 174.185 176.094 0.122 0.000 1.171 107 V CA -1.194 61.143 62.300 0.062 0.000 0.943 107 V CB 2.234 34.080 31.823 0.039 0.000 1.037 107 V HN 0.308 nan 8.190 nan 0.000 0.427 108 Y N 3.918 124.207 120.300 -0.018 0.000 2.274 108 Y HA 0.570 5.121 4.550 0.001 0.000 0.323 108 Y C -0.930 174.963 175.900 -0.011 0.000 1.171 108 Y CA -1.459 56.625 58.100 -0.027 0.000 1.163 108 Y CB 1.571 40.029 38.460 -0.005 0.000 1.183 108 Y HN 0.692 nan 8.280 nan 0.000 0.424 109 K N 6.758 127.243 120.400 0.141 0.000 2.422 109 K HA 0.751 5.071 4.320 0.001 0.000 0.251 109 K C -1.404 175.127 176.600 -0.114 0.000 0.933 109 K CA -0.873 55.392 56.287 -0.038 0.000 0.798 109 K CB 2.923 35.425 32.500 0.003 0.000 1.238 109 K HN 0.516 nan 8.250 nan 0.000 0.428 110 I N 1.998 122.392 120.570 -0.294 0.000 2.533 110 I HA 0.350 4.520 4.170 0.001 0.000 0.290 110 I C -0.860 175.018 176.117 -0.397 0.000 1.056 110 I CA -0.801 60.208 61.300 -0.485 0.000 1.057 110 I CB 2.210 39.548 38.000 -1.103 0.000 1.240 110 I HN 0.409 nan 8.210 nan 0.000 0.423 111 K N 4.150 124.406 120.400 -0.240 0.000 2.426 111 K HA 0.738 5.058 4.320 0.001 0.000 0.254 111 K C -1.252 175.367 176.600 0.032 0.000 0.936 111 K CA -0.273 55.987 56.287 -0.045 0.000 0.801 111 K CB 1.937 34.489 32.500 0.086 0.000 1.139 111 K HN 0.624 nan 8.250 nan 0.000 0.424 112 S N 2.606 118.416 115.700 0.184 0.000 2.570 112 S HA 0.564 5.034 4.470 0.001 0.000 0.270 112 S C -2.058 172.727 174.600 0.309 0.000 1.149 112 S CA -0.871 57.526 58.200 0.329 0.000 0.837 112 S CB 0.994 64.446 63.200 0.419 0.000 1.124 112 S HN 0.896 nan 8.310 nan 0.000 0.465 113 N N -0.031 118.839 118.700 0.284 0.000 2.494 113 N HA 0.779 5.520 4.740 0.001 0.000 0.270 113 N C -1.120 174.396 175.510 0.008 0.000 1.285 113 N CA -0.570 52.470 53.050 -0.017 0.000 0.812 113 N CB 1.857 40.271 38.487 -0.121 0.000 1.557 113 N HN 0.661 nan 8.380 nan 0.000 0.487 114 S N -0.836 114.771 115.700 -0.155 0.000 2.688 114 S HA 0.457 4.928 4.470 0.001 0.000 0.275 114 S C 0.027 174.551 174.600 -0.128 0.000 1.175 114 S CA -0.898 57.126 58.200 -0.292 0.000 0.818 114 S CB 1.537 64.195 63.200 -0.904 0.000 1.157 114 S HN 0.489 nan 8.310 nan 0.000 0.482 115 K N 0.339 120.675 120.400 -0.107 0.000 2.097 115 K HA 0.159 4.479 4.320 0.001 0.000 0.205 115 K C 0.536 177.140 176.600 0.006 0.000 1.050 115 K CA 1.212 57.475 56.287 -0.041 0.000 0.938 115 K CB -0.186 32.297 32.500 -0.029 0.000 0.718 115 K HN 0.778 nan 8.250 nan 0.000 0.442 116 E N 0.084 120.300 120.200 0.025 0.000 2.372 116 E HA 0.244 4.594 4.350 0.001 0.000 0.279 116 E C -1.960 174.704 176.600 0.107 0.000 0.946 116 E CA -0.586 55.862 56.400 0.079 0.000 0.769 116 E CB 1.537 31.265 29.700 0.046 0.000 1.230 116 E HN -0.089 nan 8.360 nan 0.000 0.442 117 L N 4.562 125.865 121.223 0.133 0.000 2.353 117 L HA 0.435 4.775 4.340 0.001 0.000 0.270 117 L C 0.075 176.962 176.870 0.028 0.000 1.003 117 L CA 0.004 54.871 54.840 0.046 0.000 0.862 117 L CB 0.850 42.858 42.059 -0.085 0.000 1.221 117 L HN 0.630 nan 8.230 nan 0.000 0.430 118 K N 2.430 122.845 120.400 0.026 0.000 2.211 118 K HA 0.149 4.469 4.320 0.001 0.000 0.201 118 K C -0.005 176.592 176.600 -0.006 0.000 1.052 118 K CA 0.545 56.844 56.287 0.021 0.000 0.973 118 K CB 0.557 33.074 32.500 0.029 0.000 0.766 118 K HN 0.578 nan 8.250 nan 0.000 0.466 119 E N 0.975 121.160 120.200 -0.025 0.000 2.291 119 E HA 0.206 4.557 4.350 0.001 0.000 0.276 119 E C -2.053 174.483 176.600 -0.107 0.000 0.896 119 E CA -0.551 55.816 56.400 -0.055 0.000 0.774 119 E CB 1.459 31.142 29.700 -0.028 0.000 1.227 119 E HN -0.106 nan 8.360 nan 0.000 0.413 120 L N 4.573 125.689 121.223 -0.178 0.000 2.313 120 L HA 0.546 4.887 4.340 0.001 0.000 0.283 120 L C -1.510 175.233 176.870 -0.211 0.000 1.013 120 L CA -0.380 54.286 54.840 -0.289 0.000 0.816 120 L CB 1.342 43.082 42.059 -0.532 0.000 1.236 120 L HN 0.434 nan 8.230 nan 0.000 0.419 121 N N 3.348 121.954 118.700 -0.158 0.000 2.524 121 N HA 0.299 5.040 4.740 0.001 0.000 0.261 121 N C -1.116 174.340 175.510 -0.089 0.000 0.998 121 N CA -0.255 52.731 53.050 -0.106 0.000 0.915 121 N CB 1.880 40.330 38.487 -0.061 0.000 1.187 121 N HN 0.609 nan 8.380 nan 0.000 0.507 122 T N 1.109 115.594 114.554 -0.114 0.000 2.841 122 T HA 0.607 4.958 4.350 0.001 0.000 0.283 122 T C -1.043 173.579 174.700 -0.129 0.000 1.000 122 T CA -0.425 61.617 62.100 -0.097 0.000 0.977 122 T CB 0.909 69.738 68.868 -0.065 0.000 0.979 122 T HN 0.045 nan 8.240 nan 0.000 0.446 123 V N 3.998 123.793 119.914 -0.199 0.000 2.569 123 V HA 0.902 5.022 4.120 0.001 0.000 0.301 123 V C 0.613 176.580 176.094 -0.212 0.000 1.044 123 V CA 0.178 62.381 62.300 -0.162 0.000 0.874 123 V CB 0.998 32.748 31.823 -0.122 0.000 1.002 123 V HN 1.387 nan 8.190 nan 0.000 0.424 124 G N 3.685 112.401 108.800 -0.140 0.000 2.293 124 G HA2 0.149 4.110 3.960 0.001 0.000 0.282 124 G HA3 0.149 4.110 3.960 0.001 0.000 0.282 124 G C 0.229 175.089 174.900 -0.068 0.000 1.299 124 G CA 0.132 45.162 45.100 -0.116 0.000 1.018 124 G HN 1.367 nan 8.290 nan 0.000 0.478 125 S N -0.355 115.321 115.700 -0.038 0.000 2.557 125 S HA 0.544 5.014 4.470 0.001 0.000 0.223 125 S C 1.274 175.896 174.600 0.037 0.000 0.969 125 S CA 0.981 59.184 58.200 0.004 0.000 0.927 125 S CB 0.318 63.528 63.200 0.016 0.000 0.806 125 S HN 1.823 nan 8.310 nan 0.000 0.489 126 G N 1.088 109.911 108.800 0.039 0.000 2.588 126 G HA2 0.470 4.430 3.960 0.001 0.000 0.278 126 G HA3 0.470 4.430 3.960 0.001 0.000 0.278 126 G C -0.704 174.319 174.900 0.204 0.000 1.307 126 G CA -0.387 44.804 45.100 0.152 0.000 1.016 126 G HN 0.438 nan 8.290 nan 0.000 0.503 127 S N -1.242 114.619 115.700 0.269 0.000 2.594 127 S HA 0.581 5.051 4.470 0.001 0.000 0.296 127 S C -1.634 173.143 174.600 0.296 0.000 1.124 127 S CA -0.704 57.635 58.200 0.232 0.000 1.011 127 S CB 0.825 64.107 63.200 0.136 0.000 1.016 127 S HN 0.501 nan 8.310 nan 0.000 0.485 128 F N 6.270 126.296 119.950 0.126 0.000 2.427 128 F HA 0.707 5.234 4.527 0.000 0.000 0.348 128 F C -0.971 174.849 175.800 0.033 0.000 1.125 128 F CA -0.838 57.188 58.000 0.044 0.000 0.989 128 F CB 0.829 39.814 39.000 -0.025 0.000 1.165 128 F HN 0.518 nan 8.300 nan 0.000 0.442 129 I N 7.644 128.093 120.570 -0.201 0.000 2.466 129 I HA 0.400 4.571 4.170 0.001 0.000 0.289 129 I C -0.877 175.192 176.117 -0.080 0.000 1.026 129 I CA -0.685 60.593 61.300 -0.036 0.000 1.078 129 I CB 2.118 40.111 38.000 -0.012 0.000 1.249 129 I HN 0.424 nan 8.210 nan 0.000 0.429 130 I N 4.680 125.290 120.570 0.067 0.000 2.362 130 I HA 0.294 4.464 4.170 0.001 0.000 0.289 130 I C 0.599 176.753 176.117 0.061 0.000 0.994 130 I CA 0.067 61.424 61.300 0.095 0.000 1.158 130 I CB 1.958 40.084 38.000 0.209 0.000 1.315 130 I HN 0.577 nan 8.210 nan 0.000 0.451 131 S N 3.962 119.678 115.700 0.027 0.000 2.520 131 S HA 0.209 4.679 4.470 0.001 0.000 0.219 131 S C 0.580 175.189 174.600 0.015 0.000 1.028 131 S CA -0.055 58.157 58.200 0.019 0.000 0.921 131 S CB 0.351 63.553 63.200 0.004 0.000 0.844 131 S HN 0.520 nan 8.310 nan 0.000 0.495 132 K N 1.762 122.166 120.400 0.007 0.000 2.106 132 K HA 0.399 4.719 4.320 0.001 0.000 0.246 132 K C -2.979 173.631 176.600 0.016 0.000 0.987 132 K CA -2.376 53.912 56.287 0.002 0.000 0.904 132 K CB 0.185 32.674 32.500 -0.019 0.000 1.071 132 K HN -0.136 nan 8.250 nan 0.000 0.453 133 P HA -0.015 nan 4.420 nan 0.000 0.261 133 P C -1.099 176.217 177.300 0.027 0.000 1.183 133 P CA 0.399 63.512 63.100 0.022 0.000 0.761 133 P CB 0.364 32.073 31.700 0.015 0.000 0.785 134 T N 3.766 118.345 114.554 0.042 0.000 2.809 134 T HA 0.322 4.672 4.350 0.001 0.000 0.284 134 T C -0.311 174.422 174.700 0.054 0.000 0.992 134 T CA -0.777 61.356 62.100 0.055 0.000 0.957 134 T CB 1.066 69.984 68.868 0.084 0.000 0.942 134 T HN 0.212 nan 8.240 nan 0.000 0.439 135 K N 3.156 123.586 120.400 0.049 0.000 2.211 135 K HA 0.626 4.947 4.320 0.001 0.000 0.275 135 K C -0.386 176.250 176.600 0.060 0.000 1.024 135 K CA -0.671 55.645 56.287 0.049 0.000 0.887 135 K CB 0.631 33.154 32.500 0.037 0.000 1.084 135 K HN 0.486 nan 8.250 nan 0.000 0.463 136 V N 1.559 121.513 119.914 0.067 0.000 2.769 136 V HA 0.413 4.534 4.120 0.001 0.000 0.312 136 V C -0.025 176.123 176.094 0.091 0.000 1.061 136 V CA -0.886 61.459 62.300 0.076 0.000 0.931 136 V CB 1.692 33.560 31.823 0.075 0.000 1.010 136 V HN 0.943 nan 8.190 nan 0.000 0.433 137 N N 3.767 122.522 118.700 0.090 0.000 2.358 137 N HA 0.255 4.995 4.740 0.001 0.000 0.209 137 N C 0.734 176.354 175.510 0.183 0.000 1.033 137 N CA 0.835 53.953 53.050 0.114 0.000 1.021 137 N CB 0.260 38.778 38.487 0.051 0.000 1.244 137 N HN 0.828 nan 8.380 nan 0.000 0.523 141 I N 4.223 124.751 120.570 -0.070 0.000 2.339 141 I HA 0.426 4.597 4.170 0.001 0.000 0.290 141 I C 0.012 176.075 176.117 -0.089 0.000 0.994 141 I CA -0.770 60.464 61.300 -0.110 0.000 1.191 141 I CB 1.104 39.047 38.000 -0.097 0.000 1.343 141 I HN 0.396 nan 8.210 nan 0.000 0.458 145 G N 0.425 109.203 108.800 -0.036 0.000 2.306 145 G HA2 0.427 4.387 3.960 0.001 0.000 0.262 145 G HA3 0.427 4.387 3.960 0.001 0.000 0.262 145 G C 0.703 175.592 174.900 -0.018 0.000 1.263 145 G CA 0.380 45.462 45.100 -0.031 0.000 1.088 145 G HN 2.136 nan 8.290 nan 0.000 0.489 146 S N -0.302 115.390 115.700 -0.013 0.000 2.556 146 S HA 0.516 4.986 4.470 0.001 0.000 0.216 146 S C 1.479 176.084 174.600 0.008 0.000 0.970 146 S CA 1.142 59.341 58.200 -0.002 0.000 0.912 146 S CB 0.339 63.539 63.200 0.000 0.000 0.790 146 S HN 1.852 nan 8.310 nan 0.000 0.504 147 G N 2.308 111.113 108.800 0.009 0.000 2.489 147 G HA2 0.425 4.385 3.960 0.001 0.000 0.271 147 G HA3 0.425 4.385 3.960 0.001 0.000 0.271 147 G C -0.331 174.596 174.900 0.045 0.000 1.427 147 G CA -0.567 44.553 45.100 0.034 0.000 1.057 147 G HN 0.609 nan 8.290 nan 0.000 0.532 148 N N -2.133 116.613 118.700 0.078 0.000 2.308 148 N HA 0.390 5.131 4.740 0.001 0.000 0.283 148 N C -1.801 173.785 175.510 0.127 0.000 1.105 148 N CA -0.543 52.556 53.050 0.082 0.000 0.840 148 N CB 2.271 40.801 38.487 0.073 0.000 1.633 148 N HN 0.291 nan 8.380 nan 0.000 0.476 149 V N 0.726 120.705 119.914 0.108 0.000 2.495 149 V HA 0.430 4.550 4.120 0.001 0.000 0.298 149 V C -0.407 175.762 176.094 0.126 0.000 1.031 149 V CA -0.595 61.795 62.300 0.150 0.000 0.871 149 V CB 1.458 33.328 31.823 0.078 0.000 0.988 149 V HN 0.682 nan 8.190 nan 0.000 0.432 150 E N 5.163 125.455 120.200 0.154 0.000 2.216 150 E HA 0.462 4.812 4.350 0.001 0.000 0.260 150 E C -1.255 175.419 176.600 0.124 0.000 0.880 150 E CA -0.589 55.878 56.400 0.112 0.000 0.765 150 E CB 2.367 32.119 29.700 0.087 0.000 1.174 150 E HN 0.536 nan 8.360 nan 0.000 0.417 151 L N 4.203 125.490 121.223 0.106 0.000 2.328 151 L HA 0.348 4.688 4.340 0.001 0.000 0.280 151 L C 1.346 178.262 176.870 0.077 0.000 1.111 151 L CA -0.201 54.701 54.840 0.103 0.000 0.909 151 L CB 0.035 42.152 42.059 0.096 0.000 1.277 151 L HN 0.400 nan 8.230 nan 0.000 0.433 152 R N 1.568 122.109 120.500 0.069 0.000 2.127 152 R HA 0.074 4.414 4.340 0.001 0.000 0.217 152 R C 1.233 177.560 176.300 0.046 0.000 1.074 152 R CA 0.473 56.603 56.100 0.051 0.000 0.991 152 R CB 0.124 30.450 30.300 0.042 0.000 0.895 152 R HN 0.652 nan 8.270 nan 0.000 0.450 153 G N 1.846 110.675 108.800 0.048 0.000 2.562 153 G HA2 0.281 4.242 3.960 0.001 0.000 0.275 153 G HA3 0.281 4.242 3.960 0.001 0.000 0.275 153 G C -2.549 172.378 174.900 0.044 0.000 1.196 153 G CA -1.223 43.901 45.100 0.041 0.000 0.908 153 G HN -0.101 nan 8.290 nan 0.000 0.524 154 P HA 0.211 nan 4.420 nan 0.000 0.267 154 P C -0.460 176.866 177.300 0.044 0.000 1.209 154 P CA -0.180 62.944 63.100 0.039 0.000 0.763 154 P CB 1.076 32.795 31.700 0.032 0.000 0.816 155 V N 4.988 124.931 119.914 0.048 0.000 2.459 155 V HA 0.471 4.591 4.120 0.001 0.000 0.295 155 V C 0.254 176.374 176.094 0.044 0.000 1.029 155 V CA -0.294 62.037 62.300 0.051 0.000 0.874 155 V CB 1.419 33.277 31.823 0.057 0.000 0.985 155 V HN 0.460 nan 8.190 nan 0.000 0.438 156 K N 2.933 123.359 120.400 0.045 0.000 2.501 156 K HA 0.787 5.107 4.320 0.001 0.000 0.252 156 K C -0.210 176.420 176.600 0.050 0.000 0.934 156 K CA 0.201 56.513 56.287 0.041 0.000 0.797 156 K CB 2.233 34.755 32.500 0.037 0.000 1.270 156 K HN 0.989 nan 8.250 nan 0.000 0.431 157 G N 2.020 110.853 108.800 0.054 0.000 2.373 157 G HA2 -0.116 3.844 3.960 0.001 0.000 0.250 157 G HA3 -0.116 3.844 3.960 0.001 0.000 0.250 157 G C -1.068 173.898 174.900 0.110 0.000 1.304 157 G CA -0.147 45.004 45.100 0.085 0.000 0.948 157 G HN 0.545 nan 8.290 nan 0.000 0.474 158 Y N 1.123 121.426 120.300 0.005 0.000 2.177 158 Y HA 0.516 5.067 4.550 0.000 0.000 0.291 158 Y C 1.140 177.037 175.900 -0.005 0.000 1.117 158 Y CA 2.180 60.279 58.100 -0.001 0.000 1.114 158 Y CB 0.202 38.661 38.460 -0.002 0.000 1.017 158 Y HN 0.537 nan 8.280 nan 0.000 0.505 159 K N 0.696 121.045 120.400 -0.086 0.000 2.535 159 K HA 0.449 4.769 4.320 0.001 0.000 0.250 159 K C -2.405 174.165 176.600 -0.049 0.000 0.948 159 K CA -0.856 55.312 56.287 -0.198 0.000 0.796 159 K CB 1.527 33.876 32.500 -0.252 0.000 1.216 159 K HN 0.164 nan 8.250 nan 0.000 0.432 160 L N 3.026 124.212 121.223 -0.062 0.000 2.341 160 L HA 0.508 4.848 4.340 0.001 0.000 0.278 160 L C -1.181 175.669 176.870 -0.033 0.000 1.005 160 L CA 0.002 54.828 54.840 -0.023 0.000 0.818 160 L CB 1.717 43.776 42.059 -0.002 0.000 1.259 160 L HN 0.774 nan 8.230 nan 0.000 0.418 161 E N 4.073 124.260 120.200 -0.021 0.000 2.199 161 E HA 0.450 4.801 4.350 0.001 0.000 0.265 161 E C -1.714 174.878 176.600 -0.013 0.000 0.882 161 E CA -0.618 55.769 56.400 -0.022 0.000 0.759 161 E CB 1.237 30.922 29.700 -0.026 0.000 1.148 161 E HN 0.746 nan 8.360 nan 0.000 0.412 162 C N 5.385 124.686 119.300 0.002 0.000 2.291 162 C HA 0.530 4.991 4.460 0.001 0.000 0.322 162 C C -0.169 174.823 174.990 0.004 0.000 1.205 162 C CA -1.029 57.992 59.018 0.004 0.000 1.495 162 C CB -0.824 26.933 27.740 0.029 0.000 2.127 162 C HN 0.676 nan 8.230 nan 0.000 0.452 166 G N 0.297 109.087 108.800 -0.017 0.000 2.339 166 G HA2 0.525 4.485 3.960 0.001 0.000 0.275 166 G HA3 0.525 4.485 3.960 0.001 0.000 0.275 166 G C 0.580 175.473 174.900 -0.012 0.000 1.323 166 G CA 0.429 45.520 45.100 -0.015 0.000 0.927 166 G HN 1.894 nan 8.290 nan 0.000 0.486 167 S N -0.670 115.025 115.700 -0.009 0.000 2.556 167 S HA 0.499 4.970 4.470 0.001 0.000 0.216 167 S C 1.395 175.993 174.600 -0.003 0.000 0.970 167 S CA 1.075 59.271 58.200 -0.006 0.000 0.912 167 S CB 0.329 63.526 63.200 -0.005 0.000 0.790 167 S HN 1.662 nan 8.310 nan 0.000 0.504 168 G N 2.229 111.028 108.800 -0.002 0.000 2.485 168 G HA2 0.471 4.431 3.960 0.001 0.000 0.260 168 G HA3 0.471 4.431 3.960 0.001 0.000 0.260 168 G C -0.337 174.566 174.900 0.005 0.000 1.459 168 G CA -0.517 44.585 45.100 0.004 0.000 1.060 168 G HN 0.614 nan 8.290 nan 0.000 0.546 169 N N -1.745 116.962 118.700 0.012 0.000 2.494 169 N HA 0.403 5.143 4.740 0.001 0.000 0.270 169 N C -1.730 173.793 175.510 0.022 0.000 1.285 169 N CA -0.644 52.413 53.050 0.013 0.000 0.812 169 N CB 1.955 40.450 38.487 0.013 0.000 1.557 169 N HN 0.371 nan 8.380 nan 0.000 0.487 170 I N 0.949 121.530 120.570 0.018 0.000 2.465 170 I HA 0.505 4.675 4.170 0.001 0.000 0.291 170 I C -0.606 175.528 176.117 0.028 0.000 1.014 170 I CA -0.953 60.363 61.300 0.027 0.000 1.093 170 I CB 2.220 40.231 38.000 0.019 0.000 1.267 170 I HN 0.542 nan 8.210 nan 0.000 0.431 171 I N 5.203 125.798 120.570 0.041 0.000 2.499 171 I HA 0.700 4.870 4.170 0.001 0.000 0.288 171 I C -0.847 175.301 176.117 0.052 0.000 1.048 171 I CA -0.333 60.991 61.300 0.040 0.000 1.062 171 I CB 1.568 39.590 38.000 0.037 0.000 1.238 171 I HN 0.675 nan 8.210 nan 0.000 0.426 172 A N 7.006 129.857 122.820 0.051 0.000 2.285 172 A HA 0.465 4.786 4.320 0.001 0.000 0.310 172 A C 0.292 177.910 177.584 0.056 0.000 1.266 172 A CA -0.631 51.441 52.037 0.058 0.000 0.832 172 A CB 0.677 19.713 19.000 0.061 0.000 1.163 172 A HN 0.859 nan 8.150 nan 0.000 0.499 173 K N 0.687 121.119 120.400 0.054 0.000 2.418 173 K HA 0.012 4.332 4.320 0.001 0.000 0.195 173 K C -0.449 176.182 176.600 0.051 0.000 1.035 173 K CA 0.700 57.016 56.287 0.050 0.000 1.003 173 K CB 0.338 32.865 32.500 0.045 0.000 0.793 173 K HN 0.668 nan 8.250 nan 0.000 0.494 174 D N 0.826 121.257 120.400 0.052 0.000 2.474 174 D HA 0.100 4.740 4.640 0.001 0.000 0.234 174 D C -1.175 175.155 176.300 0.049 0.000 1.323 174 D CA -0.365 53.664 54.000 0.049 0.000 0.915 174 D CB 0.212 41.037 40.800 0.043 0.000 1.487 174 D HN 0.122 nan 8.370 nan 0.000 0.524 175 I N -0.845 119.756 120.570 0.051 0.000 2.603 175 I HA 0.695 4.865 4.170 0.001 0.000 0.300 175 I C -1.058 175.082 176.117 0.038 0.000 1.017 175 I CA -0.703 60.624 61.300 0.045 0.000 1.098 175 I CB 2.353 40.382 38.000 0.049 0.000 1.279 175 I HN 0.133 nan 8.210 nan 0.000 0.437 176 Q N 5.932 125.750 119.800 0.030 0.000 2.589 176 Q HA 0.587 4.928 4.340 0.001 0.000 0.245 176 Q C -2.236 173.773 176.000 0.015 0.000 0.931 176 Q CA -0.476 55.340 55.803 0.022 0.000 0.730 176 Q CB 1.794 30.547 28.738 0.025 0.000 1.315 176 Q HN 0.819 nan 8.270 nan 0.000 0.469 177 L N 1.937 123.158 121.223 -0.002 0.000 2.371 177 L HA 0.452 4.792 4.340 0.001 0.000 0.262 177 L C 0.286 177.124 176.870 -0.053 0.000 1.006 177 L CA -0.833 53.992 54.840 -0.026 0.000 0.818 177 L CB 1.945 43.977 42.059 -0.045 0.000 1.354 177 L HN 0.520 nan 8.230 nan 0.000 0.415 178 D N 0.121 120.473 120.400 -0.080 0.000 2.123 178 D HA -0.002 4.639 4.640 0.001 0.000 0.200 178 D C -0.038 176.144 176.300 -0.196 0.000 0.976 178 D CA 1.425 55.357 54.000 -0.114 0.000 0.831 178 D CB 0.262 41.007 40.800 -0.090 0.000 0.974 178 D HN 0.404 nan 8.370 nan 0.000 0.469 179 N N 0.170 118.699 118.700 -0.284 0.000 2.310 179 N HA 0.358 5.098 4.740 0.001 0.000 0.292 179 N C -1.431 173.948 175.510 -0.217 0.000 1.049 179 N CA -0.527 52.349 53.050 -0.290 0.000 0.849 179 N CB 2.953 41.173 38.487 -0.444 0.000 1.532 179 N HN -0.031 nan 8.380 nan 0.000 0.479 180 L N 1.028 122.137 121.223 -0.190 0.000 2.410 180 L HA 0.613 4.954 4.340 0.001 0.000 0.270 180 L C -0.788 175.967 176.870 -0.191 0.000 0.983 180 L CA -0.277 54.475 54.840 -0.146 0.000 0.822 180 L CB 1.965 43.968 42.059 -0.094 0.000 1.285 180 L HN 0.510 nan 8.230 nan 0.000 0.409 181 S N 4.399 120.027 115.700 -0.121 0.000 2.594 181 S HA 0.770 5.240 4.470 0.001 0.000 0.296 181 S C -1.309 173.280 174.600 -0.017 0.000 1.124 181 S CA -0.428 57.705 58.200 -0.113 0.000 1.011 181 S CB 0.695 63.839 63.200 -0.094 0.000 1.016 181 S HN 0.781 nan 8.310 nan 0.000 0.485 182 C N 3.712 123.042 119.300 0.050 0.000 2.396 182 C HA 0.814 5.274 4.460 0.001 0.000 0.321 182 C C -0.163 174.888 174.990 0.102 0.000 1.233 182 C CA -0.695 58.398 59.018 0.125 0.000 1.440 182 C CB 0.784 28.685 27.740 0.268 0.000 2.110 182 C HN 0.857 nan 8.230 nan 0.000 0.473 183 S N 2.632 118.362 115.700 0.051 0.000 2.561 183 S HA 0.706 5.176 4.470 0.001 0.000 0.303 183 S C -1.001 173.611 174.600 0.020 0.000 1.110 183 S CA -0.455 57.764 58.200 0.032 0.000 1.034 183 S CB 1.453 64.660 63.200 0.011 0.000 1.010 183 S HN 0.632 nan 8.310 nan 0.000 0.482 184 L N 3.488 124.720 121.223 0.016 0.000 2.343 184 L HA 0.864 5.204 4.340 0.001 0.000 0.278 184 L C -0.469 176.399 176.870 -0.002 0.000 0.996 184 L CA -0.577 54.266 54.840 0.004 0.000 0.831 184 L CB 0.840 42.899 42.059 0.000 0.000 1.232 184 L HN 0.730 nan 8.230 nan 0.000 0.413 185 A N 3.572 126.388 122.820 -0.007 0.000 2.324 185 A HA 0.877 5.198 4.320 0.001 0.000 0.330 185 A C 0.411 177.989 177.584 -0.011 0.000 1.165 185 A CA 0.451 52.482 52.037 -0.009 0.000 0.813 185 A CB 1.039 20.032 19.000 -0.011 0.000 1.197 185 A HN 1.278 nan 8.150 nan 0.000 0.484 186 S N 0.094 115.787 115.700 -0.010 0.000 3.786 186 S HA -0.216 4.254 4.470 0.001 0.000 0.632 186 S C 1.176 175.770 174.600 -0.010 0.000 2.181 186 S CA 1.330 59.524 58.200 -0.010 0.000 2.807 186 S CB -1.625 61.568 63.200 -0.011 0.000 0.312 186 S HN 2.375 nan 8.310 nan 0.000 1.420 187 S N 0.779 116.473 115.700 -0.010 0.000 2.540 187 S HA 0.498 4.968 4.470 0.001 0.000 0.218 187 S C 1.090 175.684 174.600 -0.010 0.000 0.977 187 S CA 0.688 58.882 58.200 -0.009 0.000 0.918 187 S CB 0.201 63.396 63.200 -0.007 0.000 0.806 187 S HN 1.319 nan 8.310 nan 0.000 0.496 188 G N 0.960 109.753 108.800 -0.010 0.000 2.468 188 G HA2 0.458 4.418 3.960 0.001 0.000 0.264 188 G HA3 0.458 4.418 3.960 0.001 0.000 0.264 188 G C -0.642 174.249 174.900 -0.014 0.000 1.460 188 G CA -0.533 44.561 45.100 -0.010 0.000 1.060 188 G HN 0.462 nan 8.290 nan 0.000 0.543 189 E N -1.338 118.854 120.200 -0.014 0.000 2.304 189 E HA 0.444 4.795 4.350 0.001 0.000 0.277 189 E C -1.366 175.223 176.600 -0.019 0.000 0.898 189 E CA -0.549 55.838 56.400 -0.022 0.000 0.764 189 E CB 1.721 31.410 29.700 -0.019 0.000 1.216 189 E HN 0.318 nan 8.360 nan 0.000 0.419 190 I N 3.229 123.779 120.570 -0.033 0.000 2.433 190 I HA 0.376 4.546 4.170 0.001 0.000 0.292 190 I C -0.439 175.645 176.117 -0.054 0.000 1.001 190 I CA -0.648 60.636 61.300 -0.026 0.000 1.119 190 I CB 1.984 39.977 38.000 -0.010 0.000 1.289 190 I HN 0.510 nan 8.210 nan 0.000 0.438 191 E N 6.302 126.485 120.200 -0.029 0.000 2.234 191 E HA 0.660 5.010 4.350 0.001 0.000 0.266 191 E C -1.643 174.956 176.600 -0.001 0.000 0.877 191 E CA -0.728 55.651 56.400 -0.035 0.000 0.758 191 E CB 2.438 32.128 29.700 -0.017 0.000 1.170 191 E HN 0.455 nan 8.360 nan 0.000 0.415 192 V N 1.984 121.897 119.914 -0.001 0.000 2.760 192 V HA 0.703 4.823 4.120 0.001 0.000 0.309 192 V C -0.755 175.379 176.094 0.066 0.000 1.077 192 V CA -0.715 61.615 62.300 0.050 0.000 0.910 192 V CB 1.461 33.346 31.823 0.103 0.000 1.008 192 V HN 0.668 nan 8.190 nan 0.000 0.424 193 I N 4.194 124.809 120.570 0.076 0.000 2.499 193 I HA 0.931 5.102 4.170 0.001 0.000 0.288 193 I C 0.622 176.788 176.117 0.083 0.000 1.048 193 I CA 0.220 61.570 61.300 0.085 0.000 1.062 193 I CB 1.803 39.845 38.000 0.069 0.000 1.238 193 I HN 1.257 nan 8.210 nan 0.000 0.426 194 G N 3.937 112.793 108.800 0.093 0.000 2.384 194 G HA2 0.133 4.093 3.960 0.001 0.000 0.150 194 G HA3 0.133 4.093 3.960 0.001 0.000 0.150 194 G C -1.103 173.839 174.900 0.070 0.000 1.269 194 G CA -0.523 44.622 45.100 0.075 0.000 1.094 194 G HN 0.463 nan 8.290 nan 0.000 0.467 195 T N 0.237 114.817 114.554 0.044 0.000 2.912 195 T HA 0.743 5.094 4.350 0.001 0.000 0.299 195 T C -0.703 173.999 174.700 0.004 0.000 1.052 195 T CA 0.217 62.326 62.100 0.016 0.000 0.996 195 T CB 1.674 70.547 68.868 0.008 0.000 1.070 195 T HN 1.923 nan 8.240 nan 0.000 0.465 196 V N 0.174 120.076 119.914 -0.019 0.000 3.012 196 V HA 0.625 4.745 4.120 0.001 0.000 0.307 196 V C 0.192 176.249 176.094 -0.061 0.000 1.166 196 V CA -0.793 61.484 62.300 -0.038 0.000 0.974 196 V CB 2.249 34.048 31.823 -0.040 0.000 1.040 196 V HN 0.717 nan 8.190 nan 0.000 0.428 197 D N 2.364 122.722 120.400 -0.069 0.000 2.107 197 D HA 0.112 4.753 4.640 0.001 0.000 0.204 197 D C 0.824 177.071 176.300 -0.089 0.000 0.978 197 D CA 1.244 55.203 54.000 -0.069 0.000 0.852 197 D CB 0.376 41.142 40.800 -0.057 0.000 1.008 197 D HN 0.697 nan 8.370 nan 0.000 0.458 198 R N -0.291 120.139 120.500 -0.115 0.000 2.494 198 R HA 0.762 5.102 4.340 0.001 0.000 0.305 198 R C -1.102 175.078 176.300 -0.200 0.000 0.959 198 R CA -0.793 55.222 56.100 -0.141 0.000 0.864 198 R CB 2.307 32.529 30.300 -0.130 0.000 1.159 198 R HN 0.077 nan 8.270 nan 0.000 0.446 199 A N 1.276 123.937 122.820 -0.266 0.000 2.386 199 A HA 0.608 4.928 4.320 0.001 0.000 0.311 199 A C -0.940 176.312 177.584 -0.555 0.000 1.068 199 A CA -0.637 51.111 52.037 -0.482 0.000 0.743 199 A CB 2.069 20.685 19.000 -0.640 0.000 1.258 199 A HN 0.519 nan 8.150 nan 0.000 0.429 200 S N 1.361 116.681 115.700 -0.634 0.000 2.605 200 S HA 0.759 5.230 4.470 0.001 0.000 0.308 200 S C -1.685 172.626 174.600 -0.480 0.000 1.113 200 S CA -0.354 57.575 58.200 -0.451 0.000 1.049 200 S CB 0.004 63.065 63.200 -0.233 0.000 1.001 200 S HN 0.449 nan 8.310 nan 0.000 0.480 201 F N 4.084 124.016 119.950 -0.031 0.000 2.449 201 F HA 0.551 5.079 4.527 0.000 0.000 0.342 201 F C 0.399 176.180 175.800 -0.033 0.000 1.127 201 F CA -1.078 56.904 58.000 -0.030 0.000 0.975 201 F CB 1.696 40.679 39.000 -0.029 0.000 1.146 201 F HN 0.489 nan 8.300 nan 0.000 0.444 202 N N 2.739 121.535 118.700 0.161 0.000 2.352 202 N HA 0.539 5.280 4.740 0.001 0.000 0.291 202 N C -1.624 173.914 175.510 0.047 0.000 1.040 202 N CA -0.398 52.695 53.050 0.071 0.000 0.864 202 N CB 3.066 41.574 38.487 0.035 0.000 1.440 202 N HN 0.218 nan 8.380 nan 0.000 0.483 203 V N 0.968 120.897 119.914 0.024 0.000 2.487 203 V HA 0.670 4.790 4.120 0.001 0.000 0.298 203 V C -0.307 175.786 176.094 -0.001 0.000 1.028 203 V CA -0.799 61.504 62.300 0.005 0.000 0.860 203 V CB 1.515 33.333 31.823 -0.009 0.000 0.991 203 V HN 0.799 nan 8.190 nan 0.000 0.427 204 A N 3.774 126.592 122.820 -0.003 0.000 2.536 204 A HA 0.934 5.255 4.320 0.001 0.000 0.329 204 A C 0.379 177.959 177.584 -0.008 0.000 1.321 204 A CA 0.281 52.315 52.037 -0.006 0.000 0.804 204 A CB 0.445 19.441 19.000 -0.006 0.000 1.126 204 A HN 1.721 nan 8.150 nan 0.000 0.480 205 G N 0.260 109.055 108.800 -0.009 0.000 2.278 205 G HA2 0.304 4.264 3.960 0.001 0.000 0.265 205 G HA3 0.304 4.264 3.960 0.001 0.000 0.265 205 G C 0.597 175.491 174.900 -0.010 0.000 1.329 205 G CA 0.324 45.419 45.100 -0.009 0.000 1.017 205 G HN 1.449 nan 8.290 nan 0.000 0.472 206 S N -0.343 115.352 115.700 -0.009 0.000 2.556 206 S HA 0.495 4.965 4.470 0.001 0.000 0.216 206 S C 1.430 176.024 174.600 -0.010 0.000 0.970 206 S CA 1.074 59.269 58.200 -0.008 0.000 0.912 206 S CB 0.214 63.410 63.200 -0.006 0.000 0.790 206 S HN 1.774 nan 8.310 nan 0.000 0.504 207 G N 0.875 109.667 108.800 -0.013 0.000 2.570 207 G HA2 0.440 4.400 3.960 0.001 0.000 0.276 207 G HA3 0.440 4.400 3.960 0.001 0.000 0.276 207 G C -0.682 174.202 174.900 -0.026 0.000 1.346 207 G CA -0.569 44.520 45.100 -0.017 0.000 1.034 207 G HN 0.472 nan 8.290 nan 0.000 0.512 208 E N -1.356 118.822 120.200 -0.035 0.000 2.290 208 E HA 0.415 4.765 4.350 0.001 0.000 0.274 208 E C -1.136 175.414 176.600 -0.084 0.000 0.889 208 E CA -0.640 55.727 56.400 -0.056 0.000 0.760 208 E CB 1.693 31.365 29.700 -0.046 0.000 1.206 208 E HN 0.313 nan 8.360 nan 0.000 0.419 209 I N 4.036 124.527 120.570 -0.131 0.000 2.336 209 I HA 0.302 4.473 4.170 0.001 0.000 0.292 209 I C -0.282 175.666 176.117 -0.282 0.000 0.991 209 I CA -0.631 60.542 61.300 -0.212 0.000 1.227 209 I CB 1.367 39.194 38.000 -0.289 0.000 1.366 209 I HN 0.290 nan 8.210 nan 0.000 0.466 210 K N 5.916 126.164 120.400 -0.254 0.000 2.389 210 K HA 0.620 4.941 4.320 0.001 0.000 0.261 210 K C -0.126 176.320 176.600 -0.256 0.000 1.014 210 K CA -0.282 55.853 56.287 -0.253 0.000 0.920 210 K CB 1.822 34.239 32.500 -0.138 0.000 1.149 210 K HN 0.729 nan 8.250 nan 0.000 0.444 211 A N 3.144 125.771 122.820 -0.322 0.000 2.543 211 A HA 0.185 4.506 4.320 0.001 0.000 0.279 211 A C 0.344 177.965 177.584 0.062 0.000 0.917 211 A CA -0.323 51.597 52.037 -0.196 0.000 1.036 211 A CB -0.077 18.601 19.000 -0.536 0.000 1.227 211 A HN 0.592 nan 8.150 nan 0.000 0.503 212 F N 1.052 121.017 119.950 0.026 0.000 2.216 212 F HA -0.063 4.465 4.527 0.001 0.000 0.300 212 F C 0.937 176.809 175.800 0.120 0.000 1.085 212 F CA 1.306 59.346 58.000 0.067 0.000 1.326 212 F CB 0.157 39.154 39.000 -0.006 0.000 1.027 212 F HN 0.266 nan 8.300 nan 0.000 0.497 213 D N -1.315 119.259 120.400 0.289 0.000 2.427 213 D HA 0.064 4.704 4.640 0.001 0.000 0.224 213 D C -0.152 176.288 176.300 0.234 0.000 1.157 213 D CA 0.233 54.377 54.000 0.240 0.000 0.828 213 D CB -0.137 40.751 40.800 0.147 0.000 0.974 213 D HN 0.059 nan 8.370 nan 0.000 0.498 214 C N 1.827 121.284 119.300 0.263 0.000 2.258 214 C HA 0.289 4.750 4.460 0.001 0.000 0.321 214 C C 0.253 175.360 174.990 0.194 0.000 1.168 214 C CA -0.741 58.401 59.018 0.206 0.000 1.531 214 C CB -0.485 27.376 27.740 0.202 0.000 2.095 214 C HN 0.204 nan 8.230 nan 0.000 0.449 215 Q N 4.259 124.100 119.800 0.068 0.000 2.307 215 Q HA 0.516 4.857 4.340 0.001 0.000 0.261 215 Q C -0.070 175.815 176.000 -0.192 0.000 1.051 215 Q CA -0.011 55.626 55.803 -0.277 0.000 0.911 215 Q CB 0.807 29.353 28.738 -0.319 0.000 1.227 215 Q HN 0.922 nan 8.270 nan 0.000 0.418 216 A N 4.427 127.136 122.820 -0.186 0.000 2.312 216 A HA 0.300 4.621 4.320 0.001 0.000 0.326 216 A C 0.551 178.053 177.584 -0.137 0.000 1.172 216 A CA -0.634 51.341 52.037 -0.104 0.000 0.821 216 A CB 1.219 20.204 19.000 -0.025 0.000 1.166 216 A HN 1.050 nan 8.150 nan 0.000 0.493 217 R N 1.035 121.475 120.500 -0.100 0.000 2.057 217 R HA 0.019 4.359 4.340 0.001 0.000 0.229 217 R C -0.131 176.136 176.300 -0.056 0.000 1.136 217 R CA 1.243 57.297 56.100 -0.076 0.000 0.952 217 R CB -0.053 30.212 30.300 -0.058 0.000 0.848 217 R HN 0.678 nan 8.270 nan 0.000 0.430 218 K N 0.042 120.405 120.400 -0.062 0.000 2.292 218 K HA 0.527 4.847 4.320 0.001 0.000 0.257 218 K C -1.536 175.015 176.600 -0.081 0.000 0.940 218 K CA -0.603 55.649 56.287 -0.060 0.000 0.811 218 K CB 2.265 34.728 32.500 -0.061 0.000 1.120 218 K HN 0.202 nan 8.250 nan 0.000 0.428 219 A N 2.288 125.070 122.820 -0.064 0.000 2.449 219 A HA 0.407 4.727 4.320 0.001 0.000 0.302 219 A C -1.331 176.209 177.584 -0.073 0.000 1.048 219 A CA -0.656 51.327 52.037 -0.090 0.000 0.708 219 A CB 1.506 20.509 19.000 0.005 0.000 1.274 219 A HN 0.780 nan 8.150 nan 0.000 0.410 220 E N 0.999 121.132 120.200 -0.112 0.000 2.158 220 E HA 0.545 4.895 4.350 0.001 0.000 0.271 220 E C -1.515 175.072 176.600 -0.021 0.000 0.911 220 E CA -0.445 55.914 56.400 -0.068 0.000 0.767 220 E CB 1.251 30.901 29.700 -0.084 0.000 1.120 220 E HN 0.687 nan 8.360 nan 0.000 0.405 221 C N 4.591 123.906 119.300 0.024 0.000 2.340 221 C HA 0.540 5.000 4.460 0.001 0.000 0.323 221 C C -0.569 174.438 174.990 0.029 0.000 1.260 221 C CA -0.986 58.078 59.018 0.078 0.000 1.464 221 C CB 0.264 28.059 27.740 0.092 0.000 2.156 221 C HN 0.656 nan 8.230 nan 0.000 0.476 222 N N 3.051 121.772 118.700 0.035 0.000 2.346 222 N HA 0.628 5.368 4.740 0.001 0.000 0.289 222 N C -1.331 174.185 175.510 0.009 0.000 1.027 222 N CA -0.276 52.781 53.050 0.011 0.000 0.864 222 N CB 2.005 40.494 38.487 0.004 0.000 1.370 222 N HN 0.565 nan 8.380 nan 0.000 0.481 223 I N 1.155 121.722 120.570 -0.005 0.000 2.498 223 I HA 0.498 4.668 4.170 0.001 0.000 0.290 223 I C -0.338 175.773 176.117 -0.011 0.000 1.032 223 I CA -0.942 60.351 61.300 -0.011 0.000 1.073 223 I CB 2.008 39.993 38.000 -0.024 0.000 1.251 223 I HN 0.398 nan 8.210 nan 0.000 0.426 224 A N 4.852 127.666 122.820 -0.010 0.000 2.304 224 A HA 0.785 5.105 4.320 0.001 0.000 0.314 224 A C 0.218 177.796 177.584 -0.010 0.000 1.187 224 A CA 0.404 52.435 52.037 -0.009 0.000 0.810 224 A CB 1.253 20.249 19.000 -0.008 0.000 1.183 224 A HN 1.107 nan 8.150 nan 0.000 0.487 225 S N 1.748 117.442 115.700 -0.010 0.000 3.952 225 S HA -0.239 4.231 4.470 0.001 0.000 0.630 225 S C 1.004 175.598 174.600 -0.010 0.000 2.068 225 S CA 1.654 59.849 58.200 -0.009 0.000 3.540 225 S CB -1.828 61.368 63.200 -0.007 0.000 0.262 225 S HN 2.286 nan 8.310 nan 0.000 0.918 226 S N 1.966 117.661 115.700 -0.009 0.000 2.557 226 S HA 0.583 5.054 4.470 0.001 0.000 0.223 226 S C 1.214 175.808 174.600 -0.010 0.000 0.969 226 S CA 0.609 58.804 58.200 -0.007 0.000 0.927 226 S CB -0.108 63.090 63.200 -0.003 0.000 0.806 226 S HN 1.606 nan 8.310 nan 0.000 0.489 227 G N 0.704 109.495 108.800 -0.015 0.000 2.570 227 G HA2 0.495 4.455 3.960 0.001 0.000 0.276 227 G HA3 0.495 4.455 3.960 0.001 0.000 0.276 227 G C -0.683 174.197 174.900 -0.032 0.000 1.346 227 G CA -0.521 44.568 45.100 -0.020 0.000 1.034 227 G HN 0.451 nan 8.290 nan 0.000 0.512 228 E N -1.613 118.563 120.200 -0.041 0.000 2.331 228 E HA 0.531 4.881 4.350 0.001 0.000 0.275 228 E C -1.212 175.332 176.600 -0.094 0.000 0.895 228 E CA -0.585 55.778 56.400 -0.062 0.000 0.753 228 E CB 2.013 31.715 29.700 0.004 0.000 1.216 228 E HN 0.343 nan 8.360 nan 0.000 0.434 229 I N 2.054 122.539 120.570 -0.142 0.000 2.533 229 I HA 0.332 4.502 4.170 0.001 0.000 0.290 229 I C -0.810 175.180 176.117 -0.213 0.000 1.056 229 I CA -0.755 60.437 61.300 -0.180 0.000 1.057 229 I CB 2.303 40.227 38.000 -0.126 0.000 1.240 229 I HN 0.319 nan 8.210 nan 0.000 0.423 230 S N 4.888 120.372 115.700 -0.359 0.000 2.474 230 S HA 0.561 5.031 4.470 0.001 0.000 0.321 230 S C -0.614 173.683 174.600 -0.506 0.000 1.080 230 S CA -0.545 57.247 58.200 -0.681 0.000 1.106 230 S CB 1.834 64.182 63.200 -1.420 0.000 0.984 230 S HN 0.394 nan 8.310 nan 0.000 0.464 231 V N 4.590 124.464 119.914 -0.067 0.000 2.823 231 V HA 0.681 4.802 4.120 0.001 0.000 0.312 231 V C -2.017 174.395 176.094 0.530 0.000 1.072 231 V CA -0.712 61.716 62.300 0.213 0.000 0.937 231 V CB 2.060 34.039 31.823 0.260 0.000 1.013 231 V HN 0.813 nan 8.190 nan 0.000 0.430 232 Y N 5.524 126.021 120.300 0.329 0.000 2.363 232 Y HA 0.830 5.380 4.550 0.000 0.000 0.325 232 Y C -0.294 175.738 175.900 0.220 0.000 0.984 232 Y CA -1.131 57.142 58.100 0.288 0.000 1.248 232 Y CB 1.150 39.759 38.460 0.247 0.000 1.116 232 Y HN 0.874 nan 8.280 nan 0.000 0.470 233 A N 3.664 126.678 122.820 0.322 0.000 2.356 233 A HA 0.540 4.861 4.320 0.001 0.000 0.310 233 A C 0.635 178.277 177.584 0.097 0.000 1.075 233 A CA -0.017 52.080 52.037 0.099 0.000 0.746 233 A CB 0.907 19.970 19.000 0.104 0.000 1.221 233 A HN 0.825 nan 8.150 nan 0.000 0.443 234 T N -0.853 113.685 114.554 -0.027 0.000 3.031 234 T HA 0.029 4.380 4.350 0.001 0.000 0.254 234 T C 1.344 176.068 174.700 0.039 0.000 1.060 234 T CA 1.302 63.414 62.100 0.019 0.000 1.135 234 T CB 0.054 68.891 68.868 -0.052 0.000 0.896 234 T HN 0.624 nan 8.240 nan 0.000 0.472 235 Q N -0.658 119.150 119.800 0.013 0.000 2.619 235 Q HA 0.353 4.694 4.340 0.001 0.000 0.230 235 Q C -0.478 175.527 176.000 0.008 0.000 0.871 235 Q CA 0.053 55.863 55.803 0.012 0.000 0.934 235 Q CB 0.942 29.677 28.738 -0.005 0.000 1.183 235 Q HN 0.332 nan 8.270 nan 0.000 0.631 236 I N 2.169 122.735 120.570 -0.007 0.000 2.533 236 I HA 0.369 4.539 4.170 0.001 0.000 0.290 236 I C -1.282 174.816 176.117 -0.031 0.000 1.056 236 I CA -0.825 60.463 61.300 -0.021 0.000 1.057 236 I CB 1.845 39.828 38.000 -0.028 0.000 1.240 236 I HN 0.187 nan 8.210 nan 0.000 0.423 237 L N 6.036 127.225 121.223 -0.057 0.000 2.406 237 L HA 0.566 4.906 4.340 0.001 0.000 0.272 237 L C -1.150 175.661 176.870 -0.099 0.000 0.980 237 L CA -0.082 54.707 54.840 -0.085 0.000 0.831 237 L CB 1.617 43.579 42.059 -0.162 0.000 1.253 237 L HN 0.462 nan 8.230 nan 0.000 0.406 238 D N 4.488 124.844 120.400 -0.074 0.000 2.441 238 D HA 0.655 5.295 4.640 0.001 0.000 0.231 238 D C -1.077 175.188 176.300 -0.059 0.000 1.073 238 D CA -0.062 53.899 54.000 -0.065 0.000 0.850 238 D CB 1.693 42.462 40.800 -0.051 0.000 1.062 238 D HN 0.720 nan 8.370 nan 0.000 0.524 239 A N 4.446 127.224 122.820 -0.071 0.000 2.285 239 A HA 0.573 4.894 4.320 0.001 0.000 0.310 239 A C -0.648 176.911 177.584 -0.041 0.000 1.266 239 A CA -0.833 51.167 52.037 -0.062 0.000 0.832 239 A CB 0.522 19.460 19.000 -0.103 0.000 1.163 239 A HN 0.548 nan 8.150 nan 0.000 0.499 240 N N 2.268 120.951 118.700 -0.027 0.000 2.346 240 N HA 0.598 5.338 4.740 0.001 0.000 0.289 240 N C -1.431 174.067 175.510 -0.019 0.000 1.027 240 N CA -0.176 52.861 53.050 -0.022 0.000 0.864 240 N CB 2.156 40.632 38.487 -0.019 0.000 1.370 240 N HN 0.549 nan 8.380 nan 0.000 0.481 241 I N 1.187 121.746 120.570 -0.018 0.000 2.534 241 I HA 0.335 4.505 4.170 0.001 0.000 0.288 241 I C -0.664 175.444 176.117 -0.013 0.000 1.077 241 I CA -0.961 60.328 61.300 -0.018 0.000 1.051 241 I CB 2.532 40.519 38.000 -0.022 0.000 1.234 241 I HN 0.032 nan 8.210 nan 0.000 0.425 242 V N 5.440 125.346 119.914 -0.012 0.000 2.305 242 V HA 0.889 5.010 4.120 0.001 0.000 0.275 242 V C 0.443 176.531 176.094 -0.009 0.000 1.020 242 V CA -0.025 62.269 62.300 -0.010 0.000 0.811 242 V CB 0.457 32.275 31.823 -0.009 0.000 1.031 242 V HN 1.136 nan 8.190 nan 0.000 0.439 243 G N 3.996 112.791 108.800 -0.008 0.000 2.250 243 G HA2 0.031 3.991 3.960 0.001 0.000 0.252 243 G HA3 0.031 3.991 3.960 0.001 0.000 0.252 243 G C 0.378 175.274 174.900 -0.007 0.000 1.325 243 G CA 0.082 45.178 45.100 -0.007 0.000 1.091 243 G HN 0.999 nan 8.290 nan 0.000 0.476 244 S N -0.150 115.547 115.700 -0.006 0.000 2.540 244 S HA 0.520 4.990 4.470 0.001 0.000 0.218 244 S C 1.403 175.999 174.600 -0.007 0.000 0.977 244 S CA 1.056 59.254 58.200 -0.003 0.000 0.918 244 S CB 0.273 63.473 63.200 0.000 0.000 0.806 244 S HN 1.880 nan 8.310 nan 0.000 0.496 245 G N 0.900 109.691 108.800 -0.016 0.000 2.712 245 G HA2 0.446 4.406 3.960 0.001 0.000 0.258 245 G HA3 0.446 4.406 3.960 0.001 0.000 0.258 245 G C -0.581 174.289 174.900 -0.050 0.000 1.241 245 G CA -0.473 44.610 45.100 -0.029 0.000 0.923 245 G HN 0.497 nan 8.290 nan 0.000 0.548 246 E N -1.168 118.973 120.200 -0.098 0.000 2.308 246 E HA 0.385 4.736 4.350 0.001 0.000 0.275 246 E C -1.050 175.332 176.600 -0.364 0.000 0.890 246 E CA -0.516 55.763 56.400 -0.203 0.000 0.754 246 E CB 2.561 32.137 29.700 -0.207 0.000 1.207 246 E HN 0.294 nan 8.360 nan 0.000 0.426 247 I N 3.187 123.558 120.570 -0.330 0.000 2.362 247 I HA 0.279 4.449 4.170 0.001 0.000 0.289 247 I C -0.570 175.391 176.117 -0.260 0.000 0.994 247 I CA -0.787 60.351 61.300 -0.270 0.000 1.158 247 I CB 0.892 38.849 38.000 -0.071 0.000 1.315 247 I HN 0.354 nan 8.210 nan 0.000 0.451 248 H N 6.545 125.687 119.070 0.120 0.000 2.481 248 H HA 0.414 4.970 4.556 0.000 0.000 0.333 248 H C -1.204 174.356 175.328 0.386 0.000 1.066 248 H CA -0.563 55.618 56.048 0.223 0.000 1.209 248 H CB 1.538 31.424 29.762 0.207 0.000 1.445 248 H HN 0.556 nan 8.280 nan 0.000 0.488 249 Y N 0.632 121.149 120.300 0.362 0.000 2.545 249 Y HA 0.590 5.140 4.550 0.000 0.000 0.348 249 Y C -0.895 175.168 175.900 0.272 0.000 1.002 249 Y CA -1.248 57.067 58.100 0.359 0.000 1.039 249 Y CB 1.736 40.325 38.460 0.215 0.000 1.271 249 Y HN 0.576 nan 8.280 nan 0.000 0.467 250 K N 1.553 122.131 120.400 0.297 0.000 2.409 250 K HA 0.935 5.255 4.320 0.001 0.000 0.252 250 K C -0.236 176.521 176.600 0.263 0.000 1.036 250 K CA -0.806 55.484 56.287 0.006 0.000 0.871 250 K CB 2.014 34.330 32.500 -0.308 0.000 1.374 250 K HN 1.656 nan 8.250 nan 0.000 0.459 251 G N 0.441 109.332 108.800 0.151 0.000 2.655 251 G HA2 -0.092 3.868 3.960 0.001 0.000 0.680 251 G HA3 -0.092 3.868 3.960 0.001 0.000 0.680 251 G C -1.427 173.614 174.900 0.235 0.000 1.302 251 G CA -0.310 44.988 45.100 0.331 0.000 0.872 251 G HN 0.683 nan 8.290 nan 0.000 0.540 252 D N 1.641 122.167 120.400 0.210 0.000 2.943 252 D HA 0.307 4.947 4.640 0.001 0.000 0.347 252 D C -1.868 174.526 176.300 0.156 0.000 1.305 252 D CA -0.547 53.557 54.000 0.172 0.000 0.870 252 D CB 1.210 42.075 40.800 0.109 0.000 1.081 252 D HN 0.412 nan 8.370 nan 0.000 0.492 253 P HA 0.166 nan 4.420 nan 0.000 0.275 253 P C -0.169 177.174 177.300 0.073 0.000 1.266 253 P CA -0.282 62.877 63.100 0.099 0.000 0.793 253 P CB 1.504 33.250 31.700 0.077 0.000 1.074 254 E N 0.244 120.461 120.200 0.030 0.000 2.194 254 E HA 0.336 4.686 4.350 0.001 0.000 0.284 254 E C -0.234 176.347 176.600 -0.033 0.000 1.035 254 E CA -0.427 55.980 56.400 0.010 0.000 0.836 254 E CB 0.594 30.298 29.700 0.006 0.000 1.070 254 E HN 0.370 nan 8.360 nan 0.000 0.401 255 I N 2.169 122.704 120.570 -0.057 0.000 2.359 255 I HA 0.163 4.333 4.170 0.001 0.000 0.294 255 I C -0.662 175.407 176.117 -0.081 0.000 0.987 255 I CA -0.341 60.878 61.300 -0.134 0.000 1.225 255 I CB 1.070 38.903 38.000 -0.278 0.000 1.366 255 I HN 0.360 nan 8.210 nan 0.000 0.466 256 S N 7.075 122.726 115.700 -0.081 0.000 2.429 256 S HA 0.437 4.907 4.470 0.001 0.000 0.302 256 S C -0.695 173.869 174.600 -0.061 0.000 1.115 256 S CA -0.750 57.417 58.200 -0.054 0.000 1.095 256 S CB 1.062 64.236 63.200 -0.043 0.000 0.987 256 S HN 0.474 nan 8.310 nan 0.000 0.474 257 K N 1.698 122.072 120.400 -0.042 0.000 2.182 257 K HA 0.626 4.946 4.320 0.001 0.000 0.262 257 K C -0.540 176.046 176.600 -0.023 0.000 0.957 257 K CA -0.528 55.738 56.287 -0.036 0.000 0.842 257 K CB 1.720 34.210 32.500 -0.018 0.000 1.099 257 K HN 0.463 nan 8.250 nan 0.000 0.438 258 S N 3.699 119.386 115.700 -0.022 0.000 2.720 258 S HA 0.532 5.003 4.470 0.001 0.000 0.278 258 S C -1.005 173.588 174.600 -0.013 0.000 1.172 258 S CA -0.644 57.547 58.200 -0.015 0.000 1.019 258 S CB 0.278 63.467 63.200 -0.017 0.000 1.049 258 S HN 0.552 nan 8.310 nan 0.000 0.483 262 S N -0.691 115.010 115.700 0.001 0.000 2.593 262 S HA 0.402 4.873 4.470 0.001 0.000 0.217 262 S C 1.335 175.938 174.600 0.005 0.000 0.966 262 S CA 0.762 58.964 58.200 0.004 0.000 0.914 262 S CB -0.084 63.119 63.200 0.005 0.000 0.776 262 S HN 1.377 nan 8.310 nan 0.000 0.523 263 G N 1.394 110.194 108.800 0.000 0.000 2.631 263 G HA2 0.465 4.425 3.960 0.001 0.000 0.271 263 G HA3 0.465 4.425 3.960 0.001 0.000 0.271 263 G C -0.269 174.632 174.900 0.001 0.000 1.302 263 G CA 0.122 45.220 45.100 -0.004 0.000 1.002 263 G HN 1.030 nan 8.290 nan 0.000 0.519 264 S N -1.889 113.808 115.700 -0.005 0.000 2.565 264 S HA 0.620 5.090 4.470 0.001 0.000 0.269 264 S C -1.103 173.497 174.600 0.001 0.000 1.153 264 S CA -0.893 57.313 58.200 0.010 0.000 0.835 264 S CB 1.487 64.705 63.200 0.030 0.000 1.122 264 S HN 0.567 nan 8.310 nan 0.000 0.462 265 I N 2.796 123.391 120.570 0.041 0.000 2.433 265 I HA 0.510 4.681 4.170 0.001 0.000 0.292 265 I C -0.854 175.356 176.117 0.154 0.000 1.001 265 I CA -0.606 60.747 61.300 0.089 0.000 1.119 265 I CB 1.799 39.859 38.000 0.100 0.000 1.289 265 I HN 0.851 nan 8.210 nan 0.000 0.438 266 N N 5.678 124.505 118.700 0.211 0.000 2.264 266 N HA 0.309 5.049 4.740 0.001 0.000 0.288 266 N C -1.542 174.003 175.510 0.057 0.000 1.094 266 N CA -0.951 52.200 53.050 0.169 0.000 0.817 266 N CB 2.587 41.169 38.487 0.157 0.000 1.604 266 N HN 0.468 nan 8.380 nan 0.000 0.473 267 K N 1.352 121.643 120.400 -0.182 0.000 2.201 267 K HA 0.417 4.737 4.320 0.001 0.000 0.278 267 K C -0.350 176.077 176.600 -0.289 0.000 1.027 267 K CA -0.664 55.264 56.287 -0.599 0.000 0.909 267 K CB 0.968 33.076 32.500 -0.653 0.000 1.062 267 K HN 0.524 nan 8.250 nan 0.000 0.465 268 V N -0.333 119.411 119.914 -0.283 0.000 2.960 268 V HA 0.771 4.891 4.120 0.001 0.000 0.315 268 V C -0.035 175.897 176.094 -0.271 0.000 1.087 268 V CA -0.936 61.231 62.300 -0.222 0.000 0.982 268 V CB 1.131 32.832 31.823 -0.203 0.000 1.039 268 V HN 0.842 nan 8.190 nan 0.000 0.437 269 K N 0.000 120.262 120.400 -0.230 0.000 2.780 269 K HA 0.000 4.320 4.320 0.001 0.000 0.191 269 K CA 0.000 56.155 56.287 -0.219 0.000 0.838 269 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543