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_B 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 0.000 176.378 176.300 0.130 0.000 2.045 23 D CA 0.000 54.057 54.000 0.095 0.000 0.868 23 D CB 0.000 40.819 40.800 0.032 0.000 0.688 24 K N -0.636 119.794 120.400 0.050 0.000 2.190 24 K HA 0.206 4.526 4.320 -0.000 0.000 0.202 24 K C 1.428 178.071 176.600 0.071 0.000 1.045 24 K CA 0.059 56.363 56.287 0.027 0.000 0.976 24 K CB 0.930 33.409 32.500 -0.035 0.000 0.849 24 K HN 0.264 nan 8.250 nan 0.000 0.468 25 R N 1.975 122.483 120.500 0.014 0.000 2.254 25 R HA 0.222 4.562 4.340 -0.000 0.000 0.318 25 R C -0.983 175.264 176.300 -0.088 0.000 1.031 25 R CA -0.205 55.880 56.100 -0.025 0.000 0.905 25 R CB 0.558 30.840 30.300 -0.030 0.000 1.050 25 R HN -0.004 nan 8.270 nan 0.000 0.456 26 I N 4.171 124.639 120.570 -0.170 0.000 2.418 26 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 26 I C -0.718 175.267 176.117 -0.219 0.000 1.008 26 I CA -0.837 60.281 61.300 -0.303 0.000 1.104 26 I CB 1.703 39.268 38.000 -0.725 0.000 1.264 26 I HN 0.581 nan 8.210 nan 0.000 0.438 27 D N 4.665 124.970 120.400 -0.158 0.000 2.210 27 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 27 D C 0.703 176.936 176.300 -0.111 0.000 1.078 27 D CA 0.010 53.944 54.000 -0.111 0.000 0.875 27 D CB 2.156 42.913 40.800 -0.072 0.000 1.175 27 D HN 0.691 nan 8.370 nan 0.000 0.440 28 G N 1.408 110.146 108.800 -0.102 0.000 2.353 28 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.239 28 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.239 28 G C 1.050 175.916 174.900 -0.057 0.000 1.295 28 G CA -0.371 44.675 45.100 -0.090 0.000 0.884 28 G HN 0.496 nan 8.290 nan 0.000 0.537 29 N N 1.149 119.823 118.700 -0.044 0.000 2.461 29 N HA 0.113 4.853 4.740 -0.000 0.000 0.188 29 N C 1.527 177.027 175.510 -0.016 0.000 1.134 29 N CA 0.662 53.697 53.050 -0.024 0.000 0.878 29 N CB 0.146 38.627 38.487 -0.011 0.000 0.972 29 N HN 1.229 nan 8.380 nan 0.000 0.456 30 G N -0.078 108.711 108.800 -0.019 0.000 2.159 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 30 G C -0.620 174.279 174.900 -0.001 0.000 0.977 30 G CA 0.036 45.130 45.100 -0.010 0.000 0.652 30 G HN 0.482 nan 8.290 nan 0.000 0.531 31 N N 1.612 120.313 118.700 0.002 0.000 2.707 31 N HA 0.469 5.209 4.740 -0.000 0.000 0.235 31 N C -2.934 172.590 175.510 0.023 0.000 1.028 31 N CA -1.306 51.752 53.050 0.014 0.000 0.906 31 N CB 1.733 40.230 38.487 0.018 0.000 1.131 31 N HN 0.127 nan 8.380 nan 0.000 0.509 32 P HA 0.129 nan 4.420 nan 0.000 0.276 32 P C -0.353 176.990 177.300 0.072 0.000 1.230 32 P CA 0.031 63.154 63.100 0.037 0.000 0.776 32 P CB 1.120 32.839 31.700 0.032 0.000 0.888 33 E N 1.572 121.850 120.200 0.130 0.000 2.222 33 E HA 0.401 4.750 4.350 -0.000 0.000 0.267 33 E C -1.061 175.692 176.600 0.256 0.000 0.884 33 E CA -0.613 55.899 56.400 0.188 0.000 0.764 33 E CB 1.129 30.979 29.700 0.249 0.000 1.169 33 E HN 0.226 nan 8.360 nan 0.000 0.413 34 T N 4.172 118.818 114.554 0.155 0.000 2.771 34 T HA 0.465 4.814 4.350 -0.000 0.000 0.281 34 T C -0.486 174.248 174.700 0.057 0.000 0.982 34 T CA -0.585 61.599 62.100 0.139 0.000 0.978 34 T CB 0.732 69.649 68.868 0.082 0.000 0.930 34 T HN 0.336 nan 8.240 nan 0.000 0.447 35 R N 2.360 122.884 120.500 0.041 0.000 2.513 35 R HA 0.334 4.674 4.340 -0.000 0.000 0.301 35 R C -0.571 175.674 176.300 -0.090 0.000 0.968 35 R CA -0.764 55.266 56.100 -0.118 0.000 0.872 35 R CB 2.118 32.188 30.300 -0.383 0.000 1.177 35 R HN 0.621 nan 8.270 nan 0.000 0.444 36 E N 3.483 123.620 120.200 -0.105 0.000 2.194 36 E HA 0.221 4.571 4.350 -0.000 0.000 0.284 36 E C -0.397 176.106 176.600 -0.161 0.000 1.035 36 E CA -0.182 56.118 56.400 -0.166 0.000 0.836 36 E CB 1.266 30.912 29.700 -0.089 0.000 1.070 36 E HN 0.323 nan 8.360 nan 0.000 0.401 37 I N 3.234 123.690 120.570 -0.189 0.000 2.354 37 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 37 I C 0.321 176.375 176.117 -0.106 0.000 0.989 37 I CA -0.644 60.578 61.300 -0.130 0.000 1.188 37 I CB 1.257 39.193 38.000 -0.107 0.000 1.342 37 I HN 0.251 nan 8.210 nan 0.000 0.457 38 K N 7.745 128.108 120.400 -0.061 0.000 2.416 38 K HA 0.454 4.773 4.320 -0.000 0.000 0.283 38 K C -0.824 175.775 176.600 -0.001 0.000 1.037 38 K CA -0.024 56.250 56.287 -0.023 0.000 0.995 38 K CB 0.483 32.976 32.500 -0.011 0.000 0.938 38 K HN 0.629 nan 8.250 nan 0.000 0.475 39 I N -0.218 120.372 120.570 0.033 0.000 2.894 39 I HA 0.367 4.537 4.170 -0.000 0.000 0.302 39 I C -0.484 175.694 176.117 0.102 0.000 1.188 39 I CA -0.934 60.409 61.300 0.072 0.000 1.014 39 I CB 2.253 40.318 38.000 0.109 0.000 1.242 39 I HN 0.317 nan 8.210 nan 0.000 0.430 40 S N 1.714 117.482 115.700 0.114 0.000 2.634 40 S HA 0.162 4.632 4.470 -0.000 0.000 0.261 40 S C -0.398 174.311 174.600 0.182 0.000 1.271 40 S CA -0.283 57.989 58.200 0.120 0.000 0.985 40 S CB 0.660 63.922 63.200 0.103 0.000 0.968 40 S HN 0.826 nan 8.310 nan 0.000 0.568 41 D N 0.094 120.570 120.400 0.127 0.000 2.399 41 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 41 D C -0.867 175.535 176.300 0.171 0.000 1.133 41 D CA 0.152 54.203 54.000 0.085 0.000 0.890 41 D CB 0.265 41.076 40.800 0.020 0.000 1.201 41 D HN 0.448 nan 8.370 nan 0.000 0.432 42 Y N -0.367 119.997 120.300 0.106 0.000 2.553 42 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 42 Y C -0.475 175.484 175.900 0.097 0.000 1.019 42 Y CA -1.042 57.115 58.100 0.096 0.000 1.032 42 Y CB 1.296 39.821 38.460 0.108 0.000 1.284 42 Y HN 0.250 nan 8.280 nan 0.000 0.466 43 D N -0.823 119.702 120.400 0.208 0.000 2.503 43 D HA 0.188 4.827 4.640 -0.000 0.000 0.218 43 D C -0.377 176.009 176.300 0.144 0.000 1.183 43 D CA 0.030 54.102 54.000 0.120 0.000 0.827 43 D CB 0.640 41.482 40.800 0.070 0.000 1.034 43 D HN 0.742 nan 8.370 nan 0.000 0.510 44 E N 0.062 120.404 120.200 0.238 0.000 2.366 44 E HA 0.538 4.887 4.350 -0.000 0.000 0.278 44 E C -1.508 175.161 176.600 0.116 0.000 0.923 44 E CA -0.792 55.684 56.400 0.126 0.000 0.761 44 E CB 2.006 31.753 29.700 0.080 0.000 1.231 44 E HN -0.001 nan 8.360 nan 0.000 0.443 45 I N 2.398 122.967 120.570 -0.002 0.000 2.498 45 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 45 I C -0.703 175.409 176.117 -0.009 0.000 1.032 45 I CA -0.690 60.583 61.300 -0.044 0.000 1.073 45 I CB 2.390 40.313 38.000 -0.127 0.000 1.251 45 I HN 0.420 nan 8.210 nan 0.000 0.426 46 T N 6.243 120.843 114.554 0.078 0.000 2.788 46 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 46 T C -0.938 173.943 174.700 0.302 0.000 1.009 46 T CA -0.260 61.921 62.100 0.134 0.000 0.949 46 T CB 0.496 69.448 68.868 0.139 0.000 0.946 46 T HN 0.269 nan 8.240 nan 0.000 0.453 47 F N 5.135 125.140 119.950 0.092 0.000 2.499 47 F HA 0.674 5.201 4.527 -0.000 0.000 0.333 47 F C -1.374 174.520 175.800 0.157 0.000 1.138 47 F CA -1.529 56.583 58.000 0.186 0.000 0.945 47 F CB 0.933 40.060 39.000 0.212 0.000 1.181 47 F HN 0.244 nan 8.300 nan 0.000 0.435 48 V N 6.114 126.003 119.914 -0.042 0.000 2.487 48 V HA 0.963 5.083 4.120 -0.000 0.000 0.298 48 V C 0.181 176.107 176.094 -0.280 0.000 1.028 48 V CA 0.046 62.204 62.300 -0.237 0.000 0.860 48 V CB 0.805 32.642 31.823 0.024 0.000 0.991 48 V HN 1.244 nan 8.190 nan 0.000 0.427 49 G N 3.663 112.204 108.800 -0.431 0.000 2.334 49 G HA2 0.118 4.078 3.960 -0.000 0.000 0.315 49 G HA3 0.118 4.078 3.960 -0.000 0.000 0.315 49 G C 0.160 175.000 174.900 -0.100 0.000 1.284 49 G CA -0.008 45.024 45.100 -0.113 0.000 0.985 49 G HN 1.192 nan 8.290 nan 0.000 0.504 50 S N -0.546 115.265 115.700 0.184 0.000 2.540 50 S HA 0.646 5.116 4.470 -0.000 0.000 0.218 50 S C 1.195 175.908 174.600 0.188 0.000 0.977 50 S CA 1.274 59.579 58.200 0.175 0.000 0.918 50 S CB 0.316 63.628 63.200 0.187 0.000 0.806 50 S HN 2.154 nan 8.310 nan 0.000 0.496 51 A N 1.764 124.635 122.820 0.085 0.000 2.406 51 A HA 0.373 4.692 4.320 -0.000 0.000 0.243 51 A C -0.203 177.394 177.584 0.020 0.000 1.082 51 A CA -0.234 51.622 52.037 -0.302 0.000 0.786 51 A CB -0.008 18.301 19.000 -1.151 0.000 1.029 51 A HN 0.363 nan 8.150 nan 0.000 0.495 52 D N 0.841 121.211 120.400 -0.049 0.000 2.339 52 D HA 0.364 5.004 4.640 -0.000 0.000 0.241 52 D C -1.182 175.079 176.300 -0.065 0.000 1.183 52 D CA 0.566 54.568 54.000 0.003 0.000 0.859 52 D CB 0.594 41.398 40.800 0.006 0.000 1.067 52 D HN 0.288 nan 8.370 nan 0.000 0.484 53 F N 2.269 122.072 119.950 -0.245 0.000 2.402 53 F HA 0.266 4.793 4.527 -0.000 0.000 0.355 53 F C 0.079 175.617 175.800 -0.436 0.000 1.123 53 F CA -1.123 56.625 58.000 -0.420 0.000 1.021 53 F CB 0.986 39.605 39.000 -0.635 0.000 1.160 53 F HN 0.116 nan 8.300 nan 0.000 0.451 54 E N 5.815 126.062 120.200 0.080 0.000 2.156 54 E HA 0.238 4.588 4.350 -0.000 0.000 0.279 54 E C -1.806 174.855 176.600 0.102 0.000 0.965 54 E CA -0.668 55.725 56.400 -0.011 0.000 0.789 54 E CB 2.064 31.753 29.700 -0.019 0.000 1.098 54 E HN 0.608 nan 8.360 nan 0.000 0.397 55 Y N 2.291 122.477 120.300 -0.190 0.000 2.477 55 Y HA 0.356 4.905 4.550 -0.000 0.000 0.347 55 Y C -1.056 174.844 175.900 0.000 0.000 0.981 55 Y CA -0.646 57.431 58.100 -0.039 0.000 1.033 55 Y CB 1.481 39.858 38.460 -0.140 0.000 1.245 55 Y HN 0.372 nan 8.280 nan 0.000 0.455 56 E N 3.708 123.350 120.200 -0.931 0.000 2.367 56 E HA 0.251 4.600 4.350 -0.000 0.000 0.273 56 E C -1.474 174.538 176.600 -0.980 0.000 0.903 56 E CA -1.024 54.957 56.400 -0.698 0.000 0.764 56 E CB 2.207 31.723 29.700 -0.308 0.000 1.252 56 E HN 0.731 nan 8.360 nan 0.000 0.446 57 Q N 0.671 120.259 119.800 -0.353 0.000 2.293 57 Q HA 0.492 4.832 4.340 -0.000 0.000 0.251 57 Q C -0.300 175.621 176.000 -0.131 0.000 0.930 57 Q CA -0.092 55.633 55.803 -0.131 0.000 0.893 57 Q CB 1.357 30.124 28.738 0.048 0.000 1.215 57 Q HN 0.365 nan 8.270 nan 0.000 0.425 58 S N 0.544 116.183 115.700 -0.102 0.000 2.537 58 S HA 0.158 4.627 4.470 -0.000 0.000 0.271 58 S C -0.985 173.585 174.600 -0.051 0.000 1.148 58 S CA -0.760 57.393 58.200 -0.078 0.000 0.868 58 S CB 1.046 64.186 63.200 -0.099 0.000 1.115 58 S HN 0.714 nan 8.310 nan 0.000 0.461 59 D N 2.262 122.640 120.400 -0.036 0.000 2.328 59 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 59 D C 0.390 176.677 176.300 -0.022 0.000 1.066 59 D CA 0.120 54.106 54.000 -0.024 0.000 0.861 59 D CB 0.010 40.800 40.800 -0.016 0.000 0.912 59 D HN 0.414 nan 8.370 nan 0.000 0.521 60 K N 0.299 120.681 120.400 -0.030 0.000 2.118 60 K HA 0.515 4.835 4.320 -0.000 0.000 0.240 60 K C 0.430 177.027 176.600 -0.005 0.000 1.035 60 K CA -0.650 55.623 56.287 -0.022 0.000 0.899 60 K CB 0.483 32.959 32.500 -0.039 0.000 1.085 60 K HN 0.102 nan 8.250 nan 0.000 0.498 61 A N 2.330 125.157 122.820 0.011 0.000 2.561 61 A HA 0.106 4.425 4.320 -0.000 0.000 0.234 61 A C -2.089 175.537 177.584 0.070 0.000 1.055 61 A CA -0.849 51.211 52.037 0.039 0.000 0.756 61 A CB -0.751 18.280 19.000 0.051 0.000 0.986 61 A HN 0.358 nan 8.150 nan 0.000 0.505 62 P HA 0.202 nan 4.420 nan 0.000 0.268 62 P C -1.018 176.416 177.300 0.225 0.000 1.205 62 P CA 0.610 63.787 63.100 0.128 0.000 0.771 62 P CB 0.201 31.974 31.700 0.122 0.000 0.858 63 Y N 3.115 123.476 120.300 0.101 0.000 2.470 63 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 63 Y C -1.826 174.146 175.900 0.121 0.000 1.021 63 Y CA -1.281 56.869 58.100 0.083 0.000 1.025 63 Y CB 1.700 40.182 38.460 0.036 0.000 1.266 63 Y HN 0.281 nan 8.280 nan 0.000 0.448 64 L N 4.764 125.651 121.223 -0.560 0.000 2.436 64 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 64 L C -1.532 174.913 176.870 -0.709 0.000 0.974 64 L CA -0.178 54.388 54.840 -0.455 0.000 0.826 64 L CB 2.129 44.079 42.059 -0.182 0.000 1.291 64 L HN 0.571 nan 8.230 nan 0.000 0.406 65 S N 3.712 119.129 115.700 -0.473 0.000 2.571 65 S HA 0.912 5.382 4.470 -0.000 0.000 0.284 65 S C -1.619 172.908 174.600 -0.121 0.000 1.128 65 S CA -0.423 57.620 58.200 -0.263 0.000 0.970 65 S CB 1.462 64.601 63.200 -0.102 0.000 1.039 65 S HN 0.493 nan 8.310 nan 0.000 0.485 66 V N 3.856 123.766 119.914 -0.008 0.000 2.588 66 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 66 V C -0.448 175.767 176.094 0.202 0.000 1.042 66 V CA -0.600 61.750 62.300 0.085 0.000 0.877 66 V CB 2.189 34.127 31.823 0.191 0.000 0.996 66 V HN 0.927 nan 8.190 nan 0.000 0.425 67 T N 6.155 120.794 114.554 0.141 0.000 2.815 67 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 67 T C -0.652 174.084 174.700 0.060 0.000 1.000 67 T CA -0.167 62.012 62.100 0.132 0.000 0.958 67 T CB 1.049 69.973 68.868 0.092 0.000 0.944 67 T HN 0.573 nan 8.240 nan 0.000 0.442 68 I N 1.577 122.086 120.570 -0.101 0.000 2.984 68 I HA 0.317 4.487 4.170 -0.000 0.000 0.303 68 I C -1.236 174.740 176.117 -0.234 0.000 1.381 68 I CA -1.134 59.995 61.300 -0.285 0.000 0.988 68 I CB 2.317 39.895 38.000 -0.703 0.000 1.307 68 I HN 0.480 nan 8.210 nan 0.000 0.460 69 D N 4.385 124.670 120.400 -0.191 0.000 2.583 69 D HA -0.077 4.563 4.640 -0.000 0.000 0.232 69 D C 1.109 177.357 176.300 -0.088 0.000 1.128 69 D CA 0.533 54.470 54.000 -0.104 0.000 0.859 69 D CB 0.652 41.392 40.800 -0.100 0.000 1.169 69 D HN 0.567 nan 8.370 nan 0.000 0.481 70 E N 2.662 122.885 120.200 0.039 0.000 2.130 70 E HA -0.379 3.971 4.350 -0.000 0.000 0.196 70 E C 1.171 177.857 176.600 0.143 0.000 0.998 70 E CA 1.186 57.683 56.400 0.160 0.000 0.806 70 E CB -0.330 29.441 29.700 0.119 0.000 0.738 70 E HN 0.548 nan 8.360 nan 0.000 0.459 71 N N 1.598 120.333 118.700 0.059 0.000 2.512 71 N HA -0.116 4.623 4.740 -0.000 0.000 0.183 71 N C 1.752 177.329 175.510 0.112 0.000 1.073 71 N CA 0.750 53.846 53.050 0.078 0.000 0.911 71 N CB -0.281 38.237 38.487 0.053 0.000 0.964 71 N HN 0.349 nan 8.380 nan 0.000 0.447 72 L N -1.019 120.198 121.223 -0.009 0.000 2.446 72 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 72 L C 1.519 178.349 176.870 -0.067 0.000 1.116 72 L CA 0.050 54.865 54.840 -0.042 0.000 0.844 72 L CB -0.372 41.535 42.059 -0.254 0.000 0.970 72 L HN -0.145 nan 8.230 nan 0.000 0.457 73 F N 1.088 121.018 119.950 -0.033 0.000 2.120 73 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 73 F C 2.214 177.955 175.800 -0.099 0.000 1.095 73 F CA 1.494 59.456 58.000 -0.064 0.000 1.249 73 F CB -0.454 38.507 39.000 -0.066 0.000 0.995 73 F HN 0.160 nan 8.300 nan 0.000 0.480 74 D N -1.469 118.943 120.400 0.020 0.000 2.263 74 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 74 D C 1.262 177.293 176.300 -0.448 0.000 0.971 74 D CA 1.263 55.114 54.000 -0.249 0.000 0.867 74 D CB -0.348 40.181 40.800 -0.451 0.000 0.929 74 D HN 0.377 nan 8.370 nan 0.000 0.492 75 Y N -0.527 119.686 120.300 -0.144 0.000 2.524 75 Y HA 0.290 4.840 4.550 -0.000 0.000 0.266 75 Y C 0.239 176.098 175.900 -0.068 0.000 1.180 75 Y CA -0.512 57.460 58.100 -0.214 0.000 1.244 75 Y CB 0.590 38.813 38.460 -0.395 0.000 1.125 75 Y HN -0.162 nan 8.280 nan 0.000 0.524 76 L N 0.098 121.346 121.223 0.041 0.000 2.386 76 L HA 0.627 4.966 4.340 -0.000 0.000 0.271 76 L C -0.861 175.989 176.870 -0.033 0.000 0.993 76 L CA -1.057 53.796 54.840 0.021 0.000 0.819 76 L CB 1.795 43.846 42.059 -0.013 0.000 1.294 76 L HN -0.260 nan 8.230 nan 0.000 0.414 77 V N 2.732 122.546 119.914 -0.167 0.000 2.439 77 V HA 0.649 4.769 4.120 -0.000 0.000 0.282 77 V C -0.109 175.839 176.094 -0.243 0.000 1.039 77 V CA -0.219 61.906 62.300 -0.292 0.000 0.913 77 V CB 1.518 32.921 31.823 -0.699 0.000 0.983 77 V HN 0.877 nan 8.190 nan 0.000 0.460 78 T N 1.680 116.161 114.554 -0.123 0.000 3.176 78 T HA 0.687 5.037 4.350 -0.000 0.000 0.337 78 T C -0.865 173.800 174.700 -0.058 0.000 0.957 78 T CA -0.723 61.339 62.100 -0.064 0.000 1.092 78 T CB 0.795 69.671 68.868 0.012 0.000 1.018 78 T HN 0.896 nan 8.240 nan 0.000 0.473 79 E N 0.957 121.122 120.200 -0.059 0.000 2.416 79 E HA 0.596 4.946 4.350 -0.000 0.000 0.280 79 E C -1.891 174.698 176.600 -0.018 0.000 1.055 79 E CA -1.258 55.123 56.400 -0.031 0.000 0.825 79 E CB 1.576 31.265 29.700 -0.019 0.000 1.312 79 E HN 0.249 nan 8.360 nan 0.000 0.452 80 V N 1.040 120.959 119.914 0.009 0.000 2.394 80 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 80 V C -0.383 175.745 176.094 0.055 0.000 1.031 80 V CA -0.215 62.107 62.300 0.037 0.000 0.881 80 V CB 1.106 32.986 31.823 0.096 0.000 0.982 80 V HN 0.716 nan 8.190 nan 0.000 0.451 81 E N 3.842 124.081 120.200 0.064 0.000 2.278 81 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 81 E C 0.362 177.006 176.600 0.073 0.000 0.890 81 E CA -0.073 56.367 56.400 0.066 0.000 0.770 81 E CB 1.804 31.543 29.700 0.064 0.000 1.212 81 E HN 0.966 nan 8.360 nan 0.000 0.415 82 G N 2.875 111.716 108.800 0.068 0.000 2.273 82 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 82 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 82 G C 0.920 175.869 174.900 0.081 0.000 1.047 82 G CA 0.609 45.748 45.100 0.065 0.000 0.869 82 G HN 1.653 nan 8.290 nan 0.000 0.502 83 G N -2.176 106.685 108.800 0.102 0.000 2.203 83 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.263 83 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.263 83 G C 0.313 175.322 174.900 0.181 0.000 1.012 83 G CA 1.133 46.318 45.100 0.143 0.000 0.749 83 G HN 1.714 nan 8.290 nan 0.000 0.512 84 T N 0.321 114.958 114.554 0.137 0.000 2.812 84 T HA 0.521 4.870 4.350 -0.000 0.000 0.282 84 T C -0.189 174.521 174.700 0.017 0.000 0.990 84 T CA -0.553 61.608 62.100 0.103 0.000 0.960 84 T CB 2.028 70.943 68.868 0.077 0.000 0.948 84 T HN 0.593 nan 8.240 nan 0.000 0.438 85 L N 4.210 125.330 121.223 -0.172 0.000 2.313 85 L HA 0.459 4.799 4.340 -0.000 0.000 0.282 85 L C -0.368 176.462 176.870 -0.067 0.000 1.092 85 L CA 0.277 54.925 54.840 -0.320 0.000 0.831 85 L CB -0.088 41.424 42.059 -0.911 0.000 1.159 85 L HN 0.487 nan 8.230 nan 0.000 0.442 86 K N 6.917 127.326 120.400 0.016 0.000 2.450 86 K HA 0.598 4.918 4.320 -0.000 0.000 0.257 86 K C -1.249 175.384 176.600 0.054 0.000 0.953 86 K CA -0.288 56.087 56.287 0.147 0.000 0.844 86 K CB 1.615 34.252 32.500 0.228 0.000 1.103 86 K HN 0.557 nan 8.250 nan 0.000 0.429 87 I N 4.774 125.463 120.570 0.198 0.000 2.468 87 I HA 0.377 4.547 4.170 -0.000 0.000 0.284 87 I C -1.326 174.989 176.117 0.330 0.000 1.038 87 I CA -0.921 60.476 61.300 0.160 0.000 1.083 87 I CB 0.927 39.076 38.000 0.249 0.000 1.223 87 I HN 0.610 nan 8.210 nan 0.000 0.443 88 Y N 4.422 124.856 120.300 0.223 0.000 2.641 88 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 88 Y C -3.281 172.715 175.900 0.160 0.000 1.174 88 Y CA -3.157 55.052 58.100 0.182 0.000 1.057 88 Y CB 0.495 39.026 38.460 0.119 0.000 1.322 88 Y HN 0.178 nan 8.280 nan 0.000 0.457 89 P HA 0.187 nan 4.420 nan 0.000 0.271 89 P C -0.843 176.695 177.300 0.396 0.000 1.216 89 P CA -0.310 62.967 63.100 0.294 0.000 0.776 89 P CB 0.797 32.648 31.700 0.252 0.000 0.881 90 K N 1.088 121.711 120.400 0.371 0.000 2.336 90 K HA 0.182 4.502 4.320 -0.000 0.000 0.262 90 K C 0.458 177.245 176.600 0.313 0.000 0.992 90 K CA -0.074 56.440 56.287 0.379 0.000 0.927 90 K CB 0.060 32.779 32.500 0.364 0.000 0.956 90 K HN 0.420 nan 8.250 nan 0.000 0.495 91 S N 1.474 117.286 115.700 0.187 0.000 2.568 91 S HA 0.059 4.529 4.470 -0.000 0.000 0.282 91 S C 0.631 175.154 174.600 -0.127 0.000 1.338 91 S CA -0.478 57.731 58.200 0.014 0.000 1.045 91 S CB 0.167 63.386 63.200 0.031 0.000 0.873 91 S HN 0.310 nan 8.310 nan 0.000 0.516 92 I N 2.466 122.796 120.570 -0.400 0.000 2.668 92 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 92 I C 0.848 176.841 176.117 -0.206 0.000 1.168 92 I CA 0.031 60.959 61.300 -0.621 0.000 1.424 92 I CB 0.211 37.870 38.000 -0.568 0.000 1.377 92 I HN 0.551 nan 8.210 nan 0.000 0.560 93 K N 7.678 128.078 120.400 0.001 0.000 2.466 93 K HA -0.094 4.226 4.320 -0.000 0.000 0.278 93 K C 0.264 176.835 176.600 -0.047 0.000 1.048 93 K CA 0.220 56.541 56.287 0.057 0.000 1.088 93 K CB 0.230 32.819 32.500 0.148 0.000 0.884 93 K HN 0.457 nan 8.250 nan 0.000 0.478 94 K N 1.602 121.970 120.400 -0.052 0.000 3.281 94 K HA -0.170 4.150 4.320 -0.000 0.000 0.295 94 K C 0.470 176.715 176.600 -0.592 0.000 1.233 94 K CA 1.121 57.328 56.287 -0.133 0.000 0.866 94 K CB -2.007 30.462 32.500 -0.050 0.000 1.265 94 K HN 0.897 nan 8.250 nan 0.000 0.482 95 G N -0.257 108.230 108.800 -0.521 0.000 3.233 95 G HA2 0.309 4.269 3.960 -0.000 0.000 0.234 95 G HA3 0.309 4.269 3.960 -0.000 0.000 0.234 95 G C 0.297 174.858 174.900 -0.565 0.000 1.137 95 G CA -0.145 44.530 45.100 -0.708 0.000 0.763 95 G HN 0.203 nan 8.290 nan 0.000 0.549 96 F N -0.060 119.879 119.950 -0.017 0.000 3.043 96 F HA -0.217 4.310 4.527 -0.000 0.000 0.290 96 F C 0.809 176.600 175.800 -0.016 0.000 0.844 96 F CA -0.016 57.977 58.000 -0.012 0.000 1.184 96 F CB -2.837 36.156 39.000 -0.011 0.000 1.246 96 F HN 0.358 nan 8.300 nan 0.000 0.536 97 N N -1.104 117.647 118.700 0.084 0.000 2.693 97 N HA -0.246 4.493 4.740 -0.000 0.000 0.249 97 N C 0.744 176.262 175.510 0.015 0.000 1.119 97 N CA 1.139 54.210 53.050 0.034 0.000 0.717 97 N CB -1.091 37.425 38.487 0.047 0.000 1.071 97 N HN 0.585 nan 8.380 nan 0.000 0.555 98 N N 0.640 119.342 118.700 0.003 0.000 2.494 98 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 98 N C 0.102 175.583 175.510 -0.048 0.000 1.076 98 N CA 0.754 53.798 53.050 -0.010 0.000 0.908 98 N CB 0.141 38.632 38.487 0.007 0.000 0.967 98 N HN 0.733 nan 8.380 nan 0.000 0.449 99 N N -2.018 116.634 118.700 -0.080 0.000 3.348 99 N HA 0.248 4.988 4.740 -0.000 0.000 0.233 99 N C -1.432 173.997 175.510 -0.134 0.000 1.440 99 N CA -0.816 52.176 53.050 -0.096 0.000 0.887 99 N CB 0.779 39.200 38.487 -0.109 0.000 1.410 99 N HN -0.098 nan 8.380 nan 0.000 0.502 100 S N -1.753 113.875 115.700 -0.119 0.000 2.671 100 S HA 0.642 5.112 4.470 -0.000 0.000 0.299 100 S C -1.105 173.408 174.600 -0.145 0.000 1.116 100 S CA -0.837 57.293 58.200 -0.117 0.000 0.912 100 S CB 0.681 63.893 63.200 0.021 0.000 1.130 100 S HN 0.454 nan 8.310 nan 0.000 0.501 101 Y N 1.034 121.360 120.300 0.044 0.000 2.497 101 Y HA 0.277 4.827 4.550 -0.000 0.000 0.334 101 Y C 0.771 176.661 175.900 -0.017 0.000 1.199 101 Y CA 0.313 58.416 58.100 0.005 0.000 1.425 101 Y CB 0.347 38.819 38.460 0.020 0.000 1.291 101 Y HN 0.726 nan 8.280 nan 0.000 0.562 102 D N 3.670 124.136 120.400 0.111 0.000 2.456 102 D HA 0.252 4.892 4.640 -0.000 0.000 0.219 102 D C -1.170 175.131 176.300 0.001 0.000 1.126 102 D CA -0.205 53.819 54.000 0.040 0.000 0.890 102 D CB -0.095 40.711 40.800 0.010 0.000 1.025 102 D HN 0.418 nan 8.370 nan 0.000 0.511 103 L N 3.841 125.060 121.223 -0.007 0.000 2.312 103 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 103 L C 0.777 177.609 176.870 -0.063 0.000 1.070 103 L CA -0.796 53.996 54.840 -0.080 0.000 0.805 103 L CB 1.151 43.150 42.059 -0.100 0.000 1.174 103 L HN 0.104 nan 8.230 nan 0.000 0.434 104 R N 2.954 123.401 120.500 -0.089 0.000 2.724 104 R HA 0.334 4.674 4.340 -0.000 0.000 0.284 104 R C -2.560 173.699 176.300 -0.068 0.000 1.481 104 R CA -1.853 54.215 56.100 -0.055 0.000 1.652 104 R CB 0.580 30.852 30.300 -0.047 0.000 1.175 104 R HN 0.326 nan 8.270 nan 0.000 0.613 105 P HA 0.084 nan 4.420 nan 0.000 0.274 105 P C 0.821 178.105 177.300 -0.028 0.000 1.237 105 P CA -0.046 62.999 63.100 -0.091 0.000 0.793 105 P CB 0.834 32.449 31.700 -0.141 0.000 0.977 106 T N -2.112 112.425 114.554 -0.028 0.000 3.057 106 T HA 0.191 4.540 4.350 -0.000 0.000 0.254 106 T C 0.557 175.269 174.700 0.021 0.000 1.094 106 T CA 0.259 62.358 62.100 -0.002 0.000 1.088 106 T CB -0.117 68.746 68.868 -0.007 0.000 0.934 106 T HN 0.221 nan 8.240 nan 0.000 0.497 107 V N 1.134 121.064 119.914 0.026 0.000 2.817 107 V HA 0.542 4.662 4.120 -0.000 0.000 0.303 107 V C -2.010 174.156 176.094 0.120 0.000 1.151 107 V CA -1.144 61.192 62.300 0.060 0.000 0.929 107 V CB 2.210 34.056 31.823 0.038 0.000 1.030 107 V HN 0.332 nan 8.190 nan 0.000 0.427 108 Y N 4.459 124.748 120.300 -0.018 0.000 2.287 108 Y HA 0.574 5.124 4.550 -0.000 0.000 0.325 108 Y C -0.824 175.068 175.900 -0.013 0.000 1.139 108 Y CA -1.445 56.638 58.100 -0.028 0.000 1.167 108 Y CB 1.566 40.023 38.460 -0.004 0.000 1.158 108 Y HN 0.660 nan 8.280 nan 0.000 0.434 109 K N 6.607 127.067 120.400 0.100 0.000 2.371 109 K HA 0.770 5.090 4.320 -0.000 0.000 0.251 109 K C -1.387 175.120 176.600 -0.154 0.000 0.934 109 K CA -0.878 55.367 56.287 -0.071 0.000 0.798 109 K CB 2.903 35.395 32.500 -0.014 0.000 1.204 109 K HN 0.513 nan 8.250 nan 0.000 0.427 110 I N 1.826 122.202 120.570 -0.323 0.000 2.582 110 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 110 I C -0.871 175.004 176.117 -0.404 0.000 1.066 110 I CA -0.774 60.227 61.300 -0.498 0.000 1.053 110 I CB 2.223 39.564 38.000 -1.098 0.000 1.241 110 I HN 0.397 nan 8.210 nan 0.000 0.421 111 K N 3.979 124.228 120.400 -0.251 0.000 2.426 111 K HA 0.742 5.062 4.320 -0.000 0.000 0.254 111 K C -1.391 175.234 176.600 0.041 0.000 0.936 111 K CA -0.279 55.978 56.287 -0.050 0.000 0.801 111 K CB 2.052 34.598 32.500 0.077 0.000 1.139 111 K HN 0.635 nan 8.250 nan 0.000 0.424 112 S N 2.478 118.296 115.700 0.197 0.000 2.570 112 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 112 S C -2.067 172.711 174.600 0.297 0.000 1.149 112 S CA -0.888 57.518 58.200 0.343 0.000 0.837 112 S CB 1.054 64.527 63.200 0.454 0.000 1.124 112 S HN 0.875 nan 8.310 nan 0.000 0.465 113 N N 0.375 119.237 118.700 0.270 0.000 2.329 113 N HA 0.644 5.384 4.740 -0.000 0.000 0.282 113 N C -1.315 174.207 175.510 0.020 0.000 1.198 113 N CA -0.600 52.431 53.050 -0.031 0.000 0.790 113 N CB 1.878 40.291 38.487 -0.124 0.000 1.579 113 N HN 0.673 nan 8.380 nan 0.000 0.475 114 S N -0.194 115.423 115.700 -0.137 0.000 2.705 114 S HA 0.413 4.882 4.470 -0.000 0.000 0.280 114 S C 0.456 174.981 174.600 -0.124 0.000 1.174 114 S CA -0.769 57.256 58.200 -0.292 0.000 0.823 114 S CB 2.197 64.823 63.200 -0.956 0.000 1.162 114 S HN 0.481 nan 8.310 nan 0.000 0.487 115 K N 0.320 120.657 120.400 -0.104 0.000 2.148 115 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 115 K C 0.481 177.086 176.600 0.008 0.000 1.050 115 K CA 1.096 57.360 56.287 -0.038 0.000 0.942 115 K CB -0.238 32.246 32.500 -0.027 0.000 0.724 115 K HN 0.782 nan 8.250 nan 0.000 0.446 116 E N 0.083 120.298 120.200 0.026 0.000 2.363 116 E HA 0.213 4.563 4.350 -0.000 0.000 0.281 116 E C -1.952 174.706 176.600 0.097 0.000 0.953 116 E CA -0.544 55.902 56.400 0.077 0.000 0.778 116 E CB 1.482 31.208 29.700 0.043 0.000 1.220 116 E HN -0.079 nan 8.360 nan 0.000 0.431 117 L N 4.815 126.111 121.223 0.122 0.000 2.324 117 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 117 L C 0.311 177.191 176.870 0.018 0.000 1.012 117 L CA 0.010 54.867 54.840 0.028 0.000 0.859 117 L CB 0.780 42.763 42.059 -0.127 0.000 1.224 117 L HN 0.606 nan 8.230 nan 0.000 0.429 118 K N 2.471 122.882 120.400 0.018 0.000 2.137 118 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 118 K C 0.009 176.603 176.600 -0.009 0.000 1.052 118 K CA 0.644 56.940 56.287 0.016 0.000 0.961 118 K CB 0.487 33.002 32.500 0.026 0.000 0.741 118 K HN 0.585 nan 8.250 nan 0.000 0.452 119 E N 0.823 121.005 120.200 -0.030 0.000 2.291 119 E HA 0.211 4.561 4.350 -0.000 0.000 0.276 119 E C -2.072 174.460 176.600 -0.114 0.000 0.896 119 E CA -0.545 55.819 56.400 -0.060 0.000 0.774 119 E CB 1.476 31.157 29.700 -0.032 0.000 1.227 119 E HN -0.115 nan 8.360 nan 0.000 0.413 120 L N 4.362 125.475 121.223 -0.183 0.000 2.313 120 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 120 L C -1.487 175.258 176.870 -0.209 0.000 1.013 120 L CA -0.395 54.269 54.840 -0.292 0.000 0.816 120 L CB 1.398 43.140 42.059 -0.528 0.000 1.236 120 L HN 0.446 nan 8.230 nan 0.000 0.419 121 N N 3.232 121.835 118.700 -0.161 0.000 2.483 121 N HA 0.311 5.051 4.740 -0.000 0.000 0.267 121 N C -1.148 174.306 175.510 -0.093 0.000 0.998 121 N CA -0.264 52.721 53.050 -0.110 0.000 0.918 121 N CB 1.916 40.365 38.487 -0.063 0.000 1.215 121 N HN 0.619 nan 8.380 nan 0.000 0.500 122 T N 1.081 115.566 114.554 -0.115 0.000 2.841 122 T HA 0.595 4.944 4.350 -0.000 0.000 0.283 122 T C -1.124 173.497 174.700 -0.132 0.000 1.000 122 T CA -0.430 61.608 62.100 -0.103 0.000 0.977 122 T CB 0.876 69.706 68.868 -0.063 0.000 0.979 122 T HN 0.049 nan 8.240 nan 0.000 0.446 123 V N 4.216 124.008 119.914 -0.203 0.000 2.569 123 V HA 0.904 5.024 4.120 -0.000 0.000 0.301 123 V C 0.647 176.613 176.094 -0.214 0.000 1.044 123 V CA 0.227 62.429 62.300 -0.163 0.000 0.874 123 V CB 1.005 32.755 31.823 -0.121 0.000 1.002 123 V HN 1.413 nan 8.190 nan 0.000 0.424 124 G N 3.724 112.439 108.800 -0.142 0.000 2.278 124 G HA2 0.153 4.112 3.960 -0.000 0.000 0.265 124 G HA3 0.153 4.112 3.960 -0.000 0.000 0.265 124 G C 0.204 175.064 174.900 -0.067 0.000 1.329 124 G CA 0.129 45.157 45.100 -0.118 0.000 1.017 124 G HN 1.347 nan 8.290 nan 0.000 0.472 125 S N -0.391 115.287 115.700 -0.035 0.000 2.557 125 S HA 0.554 5.024 4.470 -0.000 0.000 0.223 125 S C 1.247 175.873 174.600 0.044 0.000 0.969 125 S CA 0.966 59.171 58.200 0.008 0.000 0.927 125 S CB 0.411 63.623 63.200 0.020 0.000 0.806 125 S HN 1.798 nan 8.310 nan 0.000 0.489 126 G N 1.189 110.017 108.800 0.047 0.000 2.553 126 G HA2 0.480 4.440 3.960 -0.000 0.000 0.278 126 G HA3 0.480 4.440 3.960 -0.000 0.000 0.278 126 G C -0.675 174.350 174.900 0.208 0.000 1.349 126 G CA -0.309 44.888 45.100 0.162 0.000 1.037 126 G HN 0.510 nan 8.290 nan 0.000 0.508 127 S N -1.245 114.625 115.700 0.284 0.000 2.647 127 S HA 0.566 5.036 4.470 -0.000 0.000 0.300 127 S C -1.625 173.155 174.600 0.300 0.000 1.129 127 S CA -0.726 57.617 58.200 0.238 0.000 1.029 127 S CB 0.878 64.163 63.200 0.141 0.000 1.007 127 S HN 0.534 nan 8.310 nan 0.000 0.484 128 F N 6.121 126.153 119.950 0.137 0.000 2.402 128 F HA 0.708 5.235 4.527 -0.000 0.000 0.355 128 F C -0.928 174.897 175.800 0.042 0.000 1.123 128 F CA -0.827 57.208 58.000 0.057 0.000 1.021 128 F CB 0.810 39.800 39.000 -0.017 0.000 1.160 128 F HN 0.544 nan 8.300 nan 0.000 0.451 129 I N 7.486 127.900 120.570 -0.260 0.000 2.498 129 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 129 I C -0.829 175.215 176.117 -0.121 0.000 1.032 129 I CA -0.692 60.561 61.300 -0.078 0.000 1.073 129 I CB 2.095 40.075 38.000 -0.033 0.000 1.251 129 I HN 0.417 nan 8.210 nan 0.000 0.426 130 I N 4.633 125.226 120.570 0.038 0.000 2.406 130 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 130 I C 0.509 176.657 176.117 0.051 0.000 0.999 130 I CA 0.042 61.388 61.300 0.077 0.000 1.124 130 I CB 1.978 40.097 38.000 0.200 0.000 1.289 130 I HN 0.574 nan 8.210 nan 0.000 0.441 131 S N 3.735 119.447 115.700 0.020 0.000 2.524 131 S HA 0.204 4.673 4.470 -0.000 0.000 0.222 131 S C 0.600 175.206 174.600 0.011 0.000 1.040 131 S CA -0.097 58.112 58.200 0.014 0.000 0.915 131 S CB 0.353 63.553 63.200 -0.001 0.000 0.831 131 S HN 0.517 nan 8.310 nan 0.000 0.492 132 K N 1.916 122.317 120.400 0.003 0.000 2.090 132 K HA 0.359 4.679 4.320 -0.000 0.000 0.250 132 K C -2.947 173.662 176.600 0.015 0.000 1.004 132 K CA -2.225 54.062 56.287 -0.001 0.000 0.919 132 K CB 0.049 32.536 32.500 -0.023 0.000 1.045 132 K HN -0.107 nan 8.250 nan 0.000 0.471 133 P HA -0.008 nan 4.420 nan 0.000 0.263 133 P C -1.087 176.229 177.300 0.026 0.000 1.195 133 P CA 0.384 63.497 63.100 0.021 0.000 0.762 133 P CB 0.429 32.137 31.700 0.014 0.000 0.799 134 T N 3.786 118.365 114.554 0.041 0.000 2.812 134 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 134 T C -0.352 174.380 174.700 0.054 0.000 0.990 134 T CA -0.732 61.401 62.100 0.055 0.000 0.960 134 T CB 1.072 69.991 68.868 0.085 0.000 0.948 134 T HN 0.188 nan 8.240 nan 0.000 0.438 135 K N 3.136 123.566 120.400 0.050 0.000 2.213 135 K HA 0.646 4.966 4.320 -0.000 0.000 0.270 135 K C -0.453 176.182 176.600 0.059 0.000 1.002 135 K CA -0.689 55.627 56.287 0.048 0.000 0.868 135 K CB 0.680 33.202 32.500 0.037 0.000 1.093 135 K HN 0.492 nan 8.250 nan 0.000 0.454 136 V N 1.535 121.488 119.914 0.065 0.000 2.769 136 V HA 0.440 4.560 4.120 -0.000 0.000 0.312 136 V C 0.028 176.178 176.094 0.092 0.000 1.061 136 V CA -0.880 61.465 62.300 0.075 0.000 0.931 136 V CB 1.754 33.621 31.823 0.074 0.000 1.010 136 V HN 0.899 nan 8.190 nan 0.000 0.433 137 N N 3.356 122.112 118.700 0.094 0.000 2.297 137 N HA 0.180 4.920 4.740 -0.000 0.000 0.204 137 N C 0.772 176.404 175.510 0.203 0.000 1.036 137 N CA 0.973 54.097 53.050 0.124 0.000 0.991 137 N CB 0.114 38.636 38.487 0.059 0.000 1.198 137 N HN 0.875 nan 8.380 nan 0.000 0.515 141 I N 4.289 124.819 120.570 -0.066 0.000 2.355 141 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 141 I C 0.001 176.068 176.117 -0.083 0.000 0.999 141 I CA -0.703 60.536 61.300 -0.102 0.000 1.163 141 I CB 1.173 39.121 38.000 -0.085 0.000 1.316 141 I HN 0.391 nan 8.210 nan 0.000 0.454 145 G N 0.379 109.158 108.800 -0.035 0.000 2.352 145 G HA2 0.397 4.357 3.960 -0.000 0.000 0.324 145 G HA3 0.397 4.357 3.960 -0.000 0.000 0.324 145 G C 0.680 175.570 174.900 -0.018 0.000 1.249 145 G CA 0.398 45.480 45.100 -0.030 0.000 1.053 145 G HN 2.217 nan 8.290 nan 0.000 0.492 146 S N -0.309 115.384 115.700 -0.012 0.000 2.540 146 S HA 0.549 5.019 4.470 -0.000 0.000 0.218 146 S C 1.386 175.992 174.600 0.010 0.000 0.977 146 S CA 1.092 59.291 58.200 -0.001 0.000 0.918 146 S CB 0.412 63.612 63.200 0.001 0.000 0.806 146 S HN 1.910 nan 8.310 nan 0.000 0.496 147 G N 2.226 111.032 108.800 0.011 0.000 2.489 147 G HA2 0.462 4.422 3.960 -0.000 0.000 0.271 147 G HA3 0.462 4.422 3.960 -0.000 0.000 0.271 147 G C -0.354 174.574 174.900 0.047 0.000 1.427 147 G CA -0.626 44.495 45.100 0.035 0.000 1.057 147 G HN 0.603 nan 8.290 nan 0.000 0.532 148 N N -2.353 116.394 118.700 0.079 0.000 2.329 148 N HA 0.430 5.170 4.740 -0.000 0.000 0.282 148 N C -1.862 173.725 175.510 0.130 0.000 1.198 148 N CA -0.551 52.549 53.050 0.084 0.000 0.790 148 N CB 2.273 40.804 38.487 0.073 0.000 1.579 148 N HN 0.307 nan 8.380 nan 0.000 0.475 149 V N 0.488 120.470 119.914 0.113 0.000 2.487 149 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 149 V C -0.567 175.605 176.094 0.129 0.000 1.028 149 V CA -0.626 61.769 62.300 0.158 0.000 0.860 149 V CB 1.477 33.361 31.823 0.101 0.000 0.991 149 V HN 0.683 nan 8.190 nan 0.000 0.427 150 E N 5.323 125.613 120.200 0.150 0.000 2.191 150 E HA 0.504 4.853 4.350 -0.000 0.000 0.263 150 E C -1.308 175.364 176.600 0.120 0.000 0.881 150 E CA -0.637 55.828 56.400 0.109 0.000 0.757 150 E CB 2.511 32.260 29.700 0.082 0.000 1.147 150 E HN 0.529 nan 8.360 nan 0.000 0.414 151 L N 4.014 125.300 121.223 0.104 0.000 2.288 151 L HA 0.387 4.727 4.340 -0.000 0.000 0.283 151 L C 1.312 178.227 176.870 0.074 0.000 1.072 151 L CA -0.295 54.606 54.840 0.101 0.000 0.862 151 L CB 0.314 42.432 42.059 0.098 0.000 1.245 151 L HN 0.419 nan 8.230 nan 0.000 0.432 152 R N 1.761 122.300 120.500 0.065 0.000 2.112 152 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 152 R C 1.204 177.529 176.300 0.043 0.000 1.080 152 R CA 0.461 56.590 56.100 0.048 0.000 0.996 152 R CB 0.188 30.511 30.300 0.039 0.000 0.902 152 R HN 0.677 nan 8.270 nan 0.000 0.449 153 G N 2.170 110.997 108.800 0.044 0.000 2.562 153 G HA2 0.239 4.198 3.960 -0.000 0.000 0.275 153 G HA3 0.239 4.198 3.960 -0.000 0.000 0.275 153 G C -2.455 172.471 174.900 0.042 0.000 1.196 153 G CA -1.152 43.970 45.100 0.037 0.000 0.908 153 G HN -0.060 nan 8.290 nan 0.000 0.524 154 P HA 0.152 nan 4.420 nan 0.000 0.266 154 P C -0.469 176.856 177.300 0.042 0.000 1.215 154 P CA -0.063 63.059 63.100 0.037 0.000 0.763 154 P CB 1.061 32.779 31.700 0.030 0.000 0.806 155 V N 5.299 125.240 119.914 0.045 0.000 2.417 155 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 155 V C 0.399 176.517 176.094 0.041 0.000 1.024 155 V CA -0.286 62.044 62.300 0.049 0.000 0.861 155 V CB 1.463 33.319 31.823 0.055 0.000 0.985 155 V HN 0.493 nan 8.190 nan 0.000 0.436 156 K N 3.182 123.607 120.400 0.041 0.000 2.482 156 K HA 0.787 5.107 4.320 -0.000 0.000 0.251 156 K C -0.151 176.475 176.600 0.044 0.000 0.936 156 K CA 0.146 56.455 56.287 0.036 0.000 0.791 156 K CB 2.199 34.719 32.500 0.033 0.000 1.213 156 K HN 0.955 nan 8.250 nan 0.000 0.428 157 G N 2.106 110.933 108.800 0.044 0.000 2.398 157 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.251 157 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.251 157 G C -0.927 174.021 174.900 0.080 0.000 1.277 157 G CA -0.194 44.949 45.100 0.073 0.000 0.927 157 G HN 0.544 nan 8.290 nan 0.000 0.477 158 Y N 1.131 121.433 120.300 0.005 0.000 2.176 158 Y HA 0.477 5.027 4.550 -0.000 0.000 0.291 158 Y C 1.076 176.972 175.900 -0.006 0.000 1.122 158 Y CA 2.274 60.373 58.100 -0.002 0.000 1.128 158 Y CB 0.169 38.627 38.460 -0.002 0.000 1.005 158 Y HN 0.567 nan 8.280 nan 0.000 0.509 159 K N 0.397 120.683 120.400 -0.189 0.000 2.543 159 K HA 0.443 4.763 4.320 -0.000 0.000 0.255 159 K C -2.484 174.074 176.600 -0.071 0.000 0.934 159 K CA -0.874 55.259 56.287 -0.257 0.000 0.810 159 K CB 1.571 33.864 32.500 -0.344 0.000 1.315 159 K HN 0.137 nan 8.250 nan 0.000 0.433 160 L N 2.784 123.960 121.223 -0.077 0.000 2.346 160 L HA 0.529 4.869 4.340 -0.000 0.000 0.276 160 L C -1.248 175.600 176.870 -0.037 0.000 1.006 160 L CA 0.012 54.834 54.840 -0.030 0.000 0.817 160 L CB 1.792 43.847 42.059 -0.007 0.000 1.272 160 L HN 0.767 nan 8.230 nan 0.000 0.421 161 E N 4.172 124.359 120.200 -0.022 0.000 2.191 161 E HA 0.444 4.794 4.350 -0.000 0.000 0.263 161 E C -1.783 174.812 176.600 -0.010 0.000 0.881 161 E CA -0.620 55.767 56.400 -0.020 0.000 0.757 161 E CB 1.233 30.919 29.700 -0.023 0.000 1.147 161 E HN 0.755 nan 8.360 nan 0.000 0.414 162 C N 5.436 124.740 119.300 0.006 0.000 2.264 162 C HA 0.552 5.012 4.460 -0.000 0.000 0.322 162 C C -0.180 174.816 174.990 0.009 0.000 1.210 162 C CA -0.948 58.075 59.018 0.009 0.000 1.539 162 C CB -0.797 26.963 27.740 0.033 0.000 2.167 162 C HN 0.690 nan 8.230 nan 0.000 0.463 166 G N 0.303 109.094 108.800 -0.016 0.000 2.325 166 G HA2 0.510 4.469 3.960 -0.000 0.000 0.285 166 G HA3 0.510 4.469 3.960 -0.000 0.000 0.285 166 G C 0.540 175.434 174.900 -0.011 0.000 1.303 166 G CA 0.374 45.465 45.100 -0.015 0.000 0.970 166 G HN 1.978 nan 8.290 nan 0.000 0.490 167 S N -0.785 114.910 115.700 -0.009 0.000 2.540 167 S HA 0.513 4.982 4.470 -0.000 0.000 0.218 167 S C 1.414 176.013 174.600 -0.002 0.000 0.977 167 S CA 1.098 59.295 58.200 -0.005 0.000 0.918 167 S CB 0.375 63.572 63.200 -0.004 0.000 0.806 167 S HN 1.760 nan 8.310 nan 0.000 0.496 168 G N 2.252 111.051 108.800 -0.001 0.000 2.485 168 G HA2 0.459 4.419 3.960 -0.000 0.000 0.260 168 G HA3 0.459 4.419 3.960 -0.000 0.000 0.260 168 G C -0.321 174.583 174.900 0.006 0.000 1.459 168 G CA -0.481 44.622 45.100 0.006 0.000 1.060 168 G HN 0.618 nan 8.290 nan 0.000 0.546 169 N N -1.817 116.892 118.700 0.014 0.000 2.494 169 N HA 0.411 5.151 4.740 -0.000 0.000 0.270 169 N C -1.783 173.742 175.510 0.025 0.000 1.285 169 N CA -0.649 52.410 53.050 0.015 0.000 0.812 169 N CB 1.977 40.473 38.487 0.014 0.000 1.557 169 N HN 0.368 nan 8.380 nan 0.000 0.487 170 I N 1.093 121.675 120.570 0.021 0.000 2.498 170 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 170 I C -0.646 175.490 176.117 0.031 0.000 1.032 170 I CA -0.917 60.402 61.300 0.032 0.000 1.073 170 I CB 2.223 40.237 38.000 0.024 0.000 1.251 170 I HN 0.548 nan 8.210 nan 0.000 0.426 171 I N 5.386 125.982 120.570 0.043 0.000 2.498 171 I HA 0.745 4.915 4.170 -0.000 0.000 0.290 171 I C -0.828 175.320 176.117 0.053 0.000 1.032 171 I CA -0.331 60.993 61.300 0.041 0.000 1.073 171 I CB 1.598 39.621 38.000 0.037 0.000 1.251 171 I HN 0.671 nan 8.210 nan 0.000 0.426 172 A N 6.801 129.653 122.820 0.052 0.000 2.285 172 A HA 0.475 4.795 4.320 -0.000 0.000 0.310 172 A C 0.193 177.810 177.584 0.055 0.000 1.266 172 A CA -0.633 51.439 52.037 0.059 0.000 0.832 172 A CB 0.875 19.912 19.000 0.062 0.000 1.163 172 A HN 0.871 nan 8.150 nan 0.000 0.499 173 K N 0.640 121.071 120.400 0.053 0.000 2.365 173 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 173 K C -0.449 176.181 176.600 0.049 0.000 1.042 173 K CA 0.689 57.005 56.287 0.049 0.000 0.987 173 K CB 0.382 32.908 32.500 0.044 0.000 0.779 173 K HN 0.664 nan 8.250 nan 0.000 0.484 174 D N 0.873 121.303 120.400 0.050 0.000 2.634 174 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 174 D C -1.151 175.177 176.300 0.046 0.000 1.323 174 D CA -0.351 53.677 54.000 0.047 0.000 0.884 174 D CB 0.188 41.012 40.800 0.041 0.000 1.496 174 D HN 0.117 nan 8.370 nan 0.000 0.525 175 I N -0.855 119.744 120.570 0.048 0.000 2.525 175 I HA 0.680 4.850 4.170 -0.000 0.000 0.301 175 I C -0.855 175.282 176.117 0.033 0.000 0.992 175 I CA -0.696 60.629 61.300 0.042 0.000 1.162 175 I CB 2.227 40.254 38.000 0.045 0.000 1.332 175 I HN 0.092 nan 8.210 nan 0.000 0.458 176 Q N 6.294 126.109 119.800 0.024 0.000 2.444 176 Q HA 0.611 4.951 4.340 -0.000 0.000 0.251 176 Q C -2.322 173.680 176.000 0.005 0.000 0.939 176 Q CA -0.526 55.286 55.803 0.015 0.000 0.740 176 Q CB 1.735 30.485 28.738 0.019 0.000 1.308 176 Q HN 0.866 nan 8.270 nan 0.000 0.461 177 L N 2.419 123.633 121.223 -0.015 0.000 2.434 177 L HA 0.422 4.761 4.340 -0.000 0.000 0.260 177 L C 0.092 176.917 176.870 -0.075 0.000 0.983 177 L CA -0.848 53.965 54.840 -0.045 0.000 0.820 177 L CB 2.054 44.075 42.059 -0.063 0.000 1.361 177 L HN 0.545 nan 8.230 nan 0.000 0.410 178 D N 0.243 120.576 120.400 -0.111 0.000 2.123 178 D HA -0.003 4.636 4.640 -0.000 0.000 0.200 178 D C -0.013 176.160 176.300 -0.211 0.000 0.976 178 D CA 1.476 55.394 54.000 -0.137 0.000 0.831 178 D CB 0.268 40.995 40.800 -0.121 0.000 0.974 178 D HN 0.400 nan 8.370 nan 0.000 0.469 179 N N 0.074 118.588 118.700 -0.310 0.000 2.260 179 N HA 0.362 5.102 4.740 -0.000 0.000 0.293 179 N C -1.415 173.960 175.510 -0.226 0.000 1.058 179 N CA -0.551 52.323 53.050 -0.293 0.000 0.824 179 N CB 2.944 41.185 38.487 -0.409 0.000 1.551 179 N HN -0.040 nan 8.380 nan 0.000 0.475 180 L N 0.991 122.097 121.223 -0.196 0.000 2.385 180 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 180 L C -0.728 176.022 176.870 -0.201 0.000 0.990 180 L CA -0.293 54.453 54.840 -0.156 0.000 0.821 180 L CB 1.872 43.862 42.059 -0.115 0.000 1.279 180 L HN 0.526 nan 8.230 nan 0.000 0.412 181 S N 4.594 120.217 115.700 -0.128 0.000 2.605 181 S HA 0.747 5.217 4.470 -0.000 0.000 0.308 181 S C -1.232 173.356 174.600 -0.018 0.000 1.113 181 S CA -0.420 57.711 58.200 -0.115 0.000 1.049 181 S CB 0.624 63.769 63.200 -0.092 0.000 1.001 181 S HN 0.768 nan 8.310 nan 0.000 0.480 182 C N 3.810 123.140 119.300 0.051 0.000 2.369 182 C HA 0.802 5.262 4.460 -0.000 0.000 0.322 182 C C -0.127 174.930 174.990 0.110 0.000 1.258 182 C CA -0.666 58.433 59.018 0.135 0.000 1.487 182 C CB 0.737 28.655 27.740 0.295 0.000 2.165 182 C HN 0.857 nan 8.230 nan 0.000 0.483 183 S N 2.712 118.446 115.700 0.057 0.000 2.605 183 S HA 0.686 5.156 4.470 -0.000 0.000 0.308 183 S C -1.013 173.600 174.600 0.022 0.000 1.113 183 S CA -0.425 57.797 58.200 0.036 0.000 1.049 183 S CB 1.363 64.571 63.200 0.014 0.000 1.001 183 S HN 0.621 nan 8.310 nan 0.000 0.480 184 L N 3.666 124.900 121.223 0.019 0.000 2.349 184 L HA 0.882 5.222 4.340 -0.000 0.000 0.278 184 L C -0.493 176.377 176.870 -0.001 0.000 0.996 184 L CA -0.512 54.331 54.840 0.005 0.000 0.825 184 L CB 0.936 42.996 42.059 0.001 0.000 1.243 184 L HN 0.717 nan 8.230 nan 0.000 0.412 185 A N 3.505 126.322 122.820 -0.005 0.000 2.337 185 A HA 0.890 5.209 4.320 -0.000 0.000 0.329 185 A C 0.321 177.899 177.584 -0.010 0.000 1.146 185 A CA 0.387 52.419 52.037 -0.008 0.000 0.800 185 A CB 1.177 20.171 19.000 -0.010 0.000 1.220 185 A HN 1.253 nan 8.150 nan 0.000 0.472 186 S N -0.043 115.651 115.700 -0.010 0.000 3.795 186 S HA -0.214 4.256 4.470 -0.000 0.000 0.634 186 S C 1.155 175.749 174.600 -0.010 0.000 2.115 186 S CA 1.340 59.534 58.200 -0.010 0.000 2.496 186 S CB -1.605 61.589 63.200 -0.011 0.000 0.325 186 S HN 2.394 nan 8.310 nan 0.000 1.601 187 S N 0.705 116.399 115.700 -0.009 0.000 2.540 187 S HA 0.499 4.968 4.470 -0.000 0.000 0.218 187 S C 1.069 175.664 174.600 -0.009 0.000 0.977 187 S CA 0.676 58.871 58.200 -0.009 0.000 0.918 187 S CB 0.212 63.408 63.200 -0.007 0.000 0.806 187 S HN 1.308 nan 8.310 nan 0.000 0.496 188 G N 0.943 109.737 108.800 -0.010 0.000 2.514 188 G HA2 0.482 4.442 3.960 -0.000 0.000 0.245 188 G HA3 0.482 4.442 3.960 -0.000 0.000 0.245 188 G C -0.645 174.247 174.900 -0.014 0.000 1.488 188 G CA -0.548 44.547 45.100 -0.009 0.000 1.063 188 G HN 0.465 nan 8.290 nan 0.000 0.557 189 E N -1.452 118.741 120.200 -0.013 0.000 2.321 189 E HA 0.455 4.804 4.350 -0.000 0.000 0.281 189 E C -1.511 175.078 176.600 -0.018 0.000 0.910 189 E CA -0.572 55.815 56.400 -0.021 0.000 0.770 189 E CB 1.827 31.515 29.700 -0.019 0.000 1.225 189 E HN 0.312 nan 8.360 nan 0.000 0.417 190 I N 3.146 123.697 120.570 -0.033 0.000 2.465 190 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 190 I C -0.537 175.547 176.117 -0.055 0.000 1.014 190 I CA -0.603 60.681 61.300 -0.025 0.000 1.093 190 I CB 2.013 40.008 38.000 -0.008 0.000 1.267 190 I HN 0.490 nan 8.210 nan 0.000 0.431 191 E N 6.503 126.686 120.200 -0.028 0.000 2.224 191 E HA 0.663 5.012 4.350 -0.000 0.000 0.265 191 E C -1.625 174.976 176.600 0.001 0.000 0.878 191 E CA -0.736 55.644 56.400 -0.034 0.000 0.759 191 E CB 2.223 31.913 29.700 -0.016 0.000 1.164 191 E HN 0.452 nan 8.360 nan 0.000 0.414 192 V N 2.195 122.110 119.914 0.002 0.000 2.686 192 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 192 V C -0.698 175.437 176.094 0.069 0.000 1.065 192 V CA -0.730 61.602 62.300 0.054 0.000 0.894 192 V CB 1.436 33.324 31.823 0.109 0.000 1.004 192 V HN 0.662 nan 8.190 nan 0.000 0.424 193 I N 4.231 124.847 120.570 0.077 0.000 2.499 193 I HA 0.936 5.105 4.170 -0.000 0.000 0.288 193 I C 0.635 176.801 176.117 0.081 0.000 1.048 193 I CA 0.127 61.477 61.300 0.084 0.000 1.062 193 I CB 1.776 39.818 38.000 0.070 0.000 1.238 193 I HN 1.233 nan 8.210 nan 0.000 0.426 194 G N 4.013 112.867 108.800 0.091 0.000 2.366 194 G HA2 0.228 4.187 3.960 -0.000 0.000 0.190 194 G HA3 0.228 4.187 3.960 -0.000 0.000 0.190 194 G C -0.900 174.039 174.900 0.065 0.000 1.299 194 G CA -0.035 45.107 45.100 0.071 0.000 1.056 194 G HN 0.687 nan 8.290 nan 0.000 0.468 195 T N -1.941 112.636 114.554 0.038 0.000 2.912 195 T HA 0.859 5.209 4.350 -0.000 0.000 0.299 195 T C -0.481 174.216 174.700 -0.003 0.000 1.052 195 T CA 0.019 62.124 62.100 0.009 0.000 0.996 195 T CB 1.460 70.328 68.868 -0.000 0.000 1.070 195 T HN 2.217 nan 8.240 nan 0.000 0.465 196 V N -0.108 119.791 119.914 -0.025 0.000 3.049 196 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 196 V C 0.330 176.384 176.094 -0.066 0.000 1.148 196 V CA -0.774 61.498 62.300 -0.046 0.000 0.990 196 V CB 1.861 33.654 31.823 -0.050 0.000 1.039 196 V HN 0.915 nan 8.190 nan 0.000 0.430 197 D N 2.004 122.360 120.400 -0.074 0.000 2.106 197 D HA 0.108 4.748 4.640 -0.000 0.000 0.203 197 D C 0.841 177.087 176.300 -0.090 0.000 0.977 197 D CA 1.139 55.096 54.000 -0.072 0.000 0.844 197 D CB 0.383 41.148 40.800 -0.058 0.000 1.002 197 D HN 0.669 nan 8.370 nan 0.000 0.461 198 R N -0.126 120.305 120.500 -0.116 0.000 2.437 198 R HA 0.737 5.076 4.340 -0.000 0.000 0.310 198 R C -1.149 175.030 176.300 -0.203 0.000 0.955 198 R CA -0.745 55.271 56.100 -0.140 0.000 0.851 198 R CB 2.237 32.461 30.300 -0.127 0.000 1.161 198 R HN 0.067 nan 8.270 nan 0.000 0.446 199 A N 1.436 124.095 122.820 -0.267 0.000 2.365 199 A HA 0.609 4.928 4.320 -0.000 0.000 0.318 199 A C -0.833 176.422 177.584 -0.548 0.000 1.091 199 A CA -0.612 51.126 52.037 -0.499 0.000 0.763 199 A CB 2.004 20.604 19.000 -0.666 0.000 1.248 199 A HN 0.521 nan 8.150 nan 0.000 0.442 200 S N 1.263 116.582 115.700 -0.634 0.000 2.647 200 S HA 0.760 5.230 4.470 -0.000 0.000 0.300 200 S C -1.720 172.612 174.600 -0.446 0.000 1.129 200 S CA -0.359 57.581 58.200 -0.435 0.000 1.029 200 S CB 0.064 63.130 63.200 -0.223 0.000 1.007 200 S HN 0.448 nan 8.310 nan 0.000 0.484 201 F N 4.098 124.031 119.950 -0.029 0.000 2.477 201 F HA 0.552 5.078 4.527 -0.000 0.000 0.335 201 F C 0.355 176.136 175.800 -0.031 0.000 1.130 201 F CA -1.056 56.926 58.000 -0.029 0.000 0.948 201 F CB 1.776 40.760 39.000 -0.027 0.000 1.154 201 F HN 0.501 nan 8.300 nan 0.000 0.439 202 N N 2.715 121.509 118.700 0.158 0.000 2.352 202 N HA 0.578 5.318 4.740 -0.000 0.000 0.291 202 N C -1.652 173.885 175.510 0.045 0.000 1.040 202 N CA -0.446 52.646 53.050 0.071 0.000 0.864 202 N CB 3.142 41.651 38.487 0.036 0.000 1.440 202 N HN 0.212 nan 8.380 nan 0.000 0.483 203 V N 0.860 120.787 119.914 0.022 0.000 2.531 203 V HA 0.690 4.810 4.120 -0.000 0.000 0.301 203 V C -0.394 175.699 176.094 -0.002 0.000 1.034 203 V CA -0.784 61.518 62.300 0.004 0.000 0.865 203 V CB 1.556 33.373 31.823 -0.010 0.000 0.995 203 V HN 0.821 nan 8.190 nan 0.000 0.424 204 A N 3.641 126.459 122.820 -0.003 0.000 2.586 204 A HA 0.940 5.260 4.320 -0.000 0.000 0.320 204 A C 0.309 177.889 177.584 -0.007 0.000 1.281 204 A CA 0.263 52.297 52.037 -0.006 0.000 0.775 204 A CB 0.535 19.532 19.000 -0.005 0.000 1.122 204 A HN 1.748 nan 8.150 nan 0.000 0.470 205 G N 0.190 108.985 108.800 -0.009 0.000 2.320 205 G HA2 0.341 4.300 3.960 -0.000 0.000 0.274 205 G HA3 0.341 4.300 3.960 -0.000 0.000 0.274 205 G C 0.542 175.436 174.900 -0.010 0.000 1.324 205 G CA 0.332 45.427 45.100 -0.009 0.000 0.957 205 G HN 1.459 nan 8.290 nan 0.000 0.481 206 S N -0.513 115.181 115.700 -0.009 0.000 2.556 206 S HA 0.505 4.975 4.470 -0.000 0.000 0.216 206 S C 1.388 175.982 174.600 -0.010 0.000 0.970 206 S CA 1.049 59.244 58.200 -0.008 0.000 0.912 206 S CB 0.278 63.475 63.200 -0.005 0.000 0.790 206 S HN 1.768 nan 8.310 nan 0.000 0.504 207 G N 0.856 109.648 108.800 -0.013 0.000 2.570 207 G HA2 0.456 4.416 3.960 -0.000 0.000 0.276 207 G HA3 0.456 4.416 3.960 -0.000 0.000 0.276 207 G C -0.725 174.159 174.900 -0.026 0.000 1.346 207 G CA -0.580 44.509 45.100 -0.017 0.000 1.034 207 G HN 0.472 nan 8.290 nan 0.000 0.512 208 E N -1.409 118.769 120.200 -0.036 0.000 2.292 208 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 208 E C -1.091 175.457 176.600 -0.086 0.000 0.881 208 E CA -0.661 55.705 56.400 -0.057 0.000 0.754 208 E CB 1.734 31.405 29.700 -0.048 0.000 1.201 208 E HN 0.307 nan 8.360 nan 0.000 0.425 209 I N 3.989 124.477 120.570 -0.137 0.000 2.354 209 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 209 I C -0.324 175.617 176.117 -0.293 0.000 0.989 209 I CA -0.734 60.433 61.300 -0.221 0.000 1.188 209 I CB 1.507 39.322 38.000 -0.308 0.000 1.342 209 I HN 0.292 nan 8.210 nan 0.000 0.457 210 K N 5.856 126.101 120.400 -0.259 0.000 2.334 210 K HA 0.597 4.917 4.320 -0.000 0.000 0.265 210 K C -0.008 176.437 176.600 -0.258 0.000 1.039 210 K CA -0.236 55.898 56.287 -0.256 0.000 0.920 210 K CB 1.752 34.169 32.500 -0.139 0.000 1.160 210 K HN 0.745 nan 8.250 nan 0.000 0.451 211 A N 3.134 125.759 122.820 -0.324 0.000 2.592 211 A HA 0.173 4.492 4.320 -0.000 0.000 0.290 211 A C 0.436 178.067 177.584 0.078 0.000 0.998 211 A CA -0.320 51.608 52.037 -0.182 0.000 0.983 211 A CB -0.048 18.657 19.000 -0.491 0.000 1.240 211 A HN 0.587 nan 8.150 nan 0.000 0.535 212 F N 0.691 120.659 119.950 0.030 0.000 2.250 212 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 212 F C 1.257 177.130 175.800 0.122 0.000 1.077 212 F CA 1.617 59.657 58.000 0.068 0.000 1.348 212 F CB -0.140 38.856 39.000 -0.007 0.000 1.040 212 F HN 0.300 nan 8.300 nan 0.000 0.509 213 D N -1.745 118.835 120.400 0.300 0.000 2.388 213 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 213 D C -0.388 176.054 176.300 0.236 0.000 1.133 213 D CA 0.143 54.290 54.000 0.245 0.000 0.831 213 D CB 0.172 41.065 40.800 0.155 0.000 0.962 213 D HN 0.065 nan 8.370 nan 0.000 0.502 214 C N 1.757 121.213 119.300 0.260 0.000 2.258 214 C HA 0.348 4.808 4.460 -0.000 0.000 0.321 214 C C -0.020 175.077 174.990 0.178 0.000 1.168 214 C CA -0.760 58.379 59.018 0.202 0.000 1.531 214 C CB -0.746 27.120 27.740 0.210 0.000 2.095 214 C HN 0.234 nan 8.230 nan 0.000 0.449 215 Q N 4.392 124.222 119.800 0.050 0.000 2.324 215 Q HA 0.506 4.846 4.340 -0.000 0.000 0.257 215 Q C -0.038 175.833 176.000 -0.215 0.000 1.080 215 Q CA 0.007 55.620 55.803 -0.317 0.000 0.907 215 Q CB 0.686 29.219 28.738 -0.341 0.000 1.274 215 Q HN 0.917 nan 8.270 nan 0.000 0.434 216 A N 4.444 127.144 122.820 -0.201 0.000 2.312 216 A HA 0.313 4.632 4.320 -0.000 0.000 0.328 216 A C 0.517 178.020 177.584 -0.136 0.000 1.158 216 A CA -0.661 51.310 52.037 -0.109 0.000 0.821 216 A CB 1.272 20.255 19.000 -0.028 0.000 1.170 216 A HN 1.051 nan 8.150 nan 0.000 0.490 217 R N 0.757 121.198 120.500 -0.098 0.000 2.055 217 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 217 R C -0.175 176.094 176.300 -0.050 0.000 1.135 217 R CA 1.209 57.265 56.100 -0.073 0.000 0.959 217 R CB -0.047 30.219 30.300 -0.056 0.000 0.854 217 R HN 0.678 nan 8.270 nan 0.000 0.431 218 K N 0.102 120.467 120.400 -0.057 0.000 2.345 218 K HA 0.518 4.838 4.320 -0.000 0.000 0.255 218 K C -1.549 175.007 176.600 -0.073 0.000 0.934 218 K CA -0.597 55.658 56.287 -0.053 0.000 0.801 218 K CB 2.283 34.749 32.500 -0.056 0.000 1.137 218 K HN 0.174 nan 8.250 nan 0.000 0.424 219 A N 2.369 125.157 122.820 -0.054 0.000 2.393 219 A HA 0.413 4.733 4.320 -0.000 0.000 0.306 219 A C -1.285 176.263 177.584 -0.060 0.000 1.050 219 A CA -0.660 51.332 52.037 -0.075 0.000 0.724 219 A CB 1.454 20.468 19.000 0.024 0.000 1.248 219 A HN 0.798 nan 8.150 nan 0.000 0.424 220 E N 1.053 121.195 120.200 -0.096 0.000 2.158 220 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 220 E C -1.510 175.082 176.600 -0.014 0.000 0.911 220 E CA -0.462 55.903 56.400 -0.058 0.000 0.767 220 E CB 1.272 30.927 29.700 -0.075 0.000 1.120 220 E HN 0.676 nan 8.360 nan 0.000 0.405 221 C N 4.571 123.888 119.300 0.028 0.000 2.364 221 C HA 0.539 4.999 4.460 -0.000 0.000 0.324 221 C C -0.731 174.276 174.990 0.029 0.000 1.234 221 C CA -1.005 58.059 59.018 0.078 0.000 1.417 221 C CB 0.362 28.155 27.740 0.088 0.000 2.101 221 C HN 0.668 nan 8.230 nan 0.000 0.466 222 N N 3.096 121.816 118.700 0.033 0.000 2.346 222 N HA 0.604 5.343 4.740 -0.000 0.000 0.289 222 N C -1.293 174.221 175.510 0.008 0.000 1.027 222 N CA -0.242 52.814 53.050 0.010 0.000 0.864 222 N CB 1.944 40.434 38.487 0.005 0.000 1.370 222 N HN 0.570 nan 8.380 nan 0.000 0.481 223 I N 1.233 121.799 120.570 -0.007 0.000 2.406 223 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 223 I C -0.075 176.035 176.117 -0.012 0.000 0.999 223 I CA -0.924 60.369 61.300 -0.012 0.000 1.124 223 I CB 1.874 39.858 38.000 -0.026 0.000 1.289 223 I HN 0.381 nan 8.210 nan 0.000 0.441 224 A N 4.880 127.695 122.820 -0.009 0.000 2.303 224 A HA 0.777 5.097 4.320 -0.000 0.000 0.320 224 A C 0.393 177.971 177.584 -0.010 0.000 1.192 224 A CA 0.404 52.436 52.037 -0.009 0.000 0.821 224 A CB 1.011 20.007 19.000 -0.007 0.000 1.188 224 A HN 1.147 nan 8.150 nan 0.000 0.492 225 S N 1.612 117.306 115.700 -0.009 0.000 3.987 225 S HA -0.294 4.176 4.470 -0.000 0.000 0.627 225 S C 1.073 175.667 174.600 -0.010 0.000 2.101 225 S CA 1.678 59.873 58.200 -0.008 0.000 4.035 225 S CB -2.004 61.192 63.200 -0.007 0.000 0.223 225 S HN 2.307 nan 8.310 nan 0.000 0.734 226 S N 2.021 117.716 115.700 -0.009 0.000 2.557 226 S HA 0.580 5.050 4.470 -0.000 0.000 0.223 226 S C 1.184 175.778 174.600 -0.010 0.000 0.969 226 S CA 0.498 58.693 58.200 -0.007 0.000 0.927 226 S CB -0.181 63.017 63.200 -0.003 0.000 0.806 226 S HN 1.638 nan 8.310 nan 0.000 0.489 227 G N 0.798 109.588 108.800 -0.015 0.000 2.631 227 G HA2 0.480 4.439 3.960 -0.000 0.000 0.271 227 G HA3 0.480 4.439 3.960 -0.000 0.000 0.271 227 G C -0.535 174.345 174.900 -0.033 0.000 1.302 227 G CA -0.478 44.609 45.100 -0.020 0.000 1.002 227 G HN 0.470 nan 8.290 nan 0.000 0.519 228 E N -1.361 118.814 120.200 -0.042 0.000 2.340 228 E HA 0.495 4.845 4.350 -0.000 0.000 0.273 228 E C -1.058 175.483 176.600 -0.098 0.000 0.891 228 E CA -0.525 55.835 56.400 -0.066 0.000 0.757 228 E CB 2.598 32.300 29.700 0.003 0.000 1.231 228 E HN 0.292 nan 8.360 nan 0.000 0.439 229 I N 1.261 121.743 120.570 -0.146 0.000 2.533 229 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 229 I C -0.709 175.278 176.117 -0.217 0.000 1.056 229 I CA -0.658 60.532 61.300 -0.185 0.000 1.057 229 I CB 2.223 40.146 38.000 -0.128 0.000 1.240 229 I HN 0.275 nan 8.210 nan 0.000 0.423 230 S N 4.858 120.341 115.700 -0.362 0.000 2.438 230 S HA 0.575 5.045 4.470 -0.000 0.000 0.316 230 S C -0.630 173.679 174.600 -0.485 0.000 1.084 230 S CA -0.544 57.252 58.200 -0.674 0.000 1.107 230 S CB 1.836 64.191 63.200 -1.408 0.000 0.981 230 S HN 0.398 nan 8.310 nan 0.000 0.466 231 V N 4.738 124.615 119.914 -0.062 0.000 2.823 231 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 231 V C -2.052 174.352 176.094 0.516 0.000 1.072 231 V CA -0.707 61.719 62.300 0.211 0.000 0.937 231 V CB 2.051 34.030 31.823 0.259 0.000 1.013 231 V HN 0.815 nan 8.190 nan 0.000 0.430 232 Y N 5.674 126.166 120.300 0.321 0.000 2.338 232 Y HA 0.836 5.386 4.550 -0.000 0.000 0.328 232 Y C -0.243 175.788 175.900 0.219 0.000 0.965 232 Y CA -1.168 57.102 58.100 0.283 0.000 1.208 232 Y CB 1.160 39.765 38.460 0.242 0.000 1.132 232 Y HN 0.889 nan 8.280 nan 0.000 0.469 233 A N 3.747 126.780 122.820 0.355 0.000 2.356 233 A HA 0.538 4.858 4.320 -0.000 0.000 0.310 233 A C 0.597 178.251 177.584 0.116 0.000 1.075 233 A CA -0.014 52.096 52.037 0.122 0.000 0.746 233 A CB 0.911 19.987 19.000 0.128 0.000 1.221 233 A HN 0.809 nan 8.150 nan 0.000 0.443 234 T N -0.893 113.654 114.554 -0.012 0.000 3.039 234 T HA 0.022 4.372 4.350 -0.000 0.000 0.250 234 T C 1.387 176.115 174.700 0.046 0.000 1.052 234 T CA 1.270 63.387 62.100 0.029 0.000 1.125 234 T CB 0.026 68.868 68.868 -0.043 0.000 0.908 234 T HN 0.610 nan 8.240 nan 0.000 0.473 235 Q N -0.537 119.275 119.800 0.019 0.000 2.548 235 Q HA 0.345 4.685 4.340 -0.000 0.000 0.230 235 Q C -0.421 175.590 176.000 0.017 0.000 0.899 235 Q CA 0.194 56.008 55.803 0.018 0.000 0.936 235 Q CB 0.885 29.623 28.738 -0.000 0.000 1.114 235 Q HN 0.351 nan 8.270 nan 0.000 0.606 236 I N 2.137 122.709 120.570 0.004 0.000 2.569 236 I HA 0.333 4.502 4.170 -0.000 0.000 0.290 236 I C -1.406 174.699 176.117 -0.019 0.000 1.088 236 I CA -0.782 60.512 61.300 -0.010 0.000 1.047 236 I CB 1.964 39.952 38.000 -0.020 0.000 1.237 236 I HN 0.161 nan 8.210 nan 0.000 0.421 237 L N 6.240 127.436 121.223 -0.044 0.000 2.409 237 L HA 0.597 4.936 4.340 -0.000 0.000 0.272 237 L C -1.118 175.697 176.870 -0.092 0.000 0.980 237 L CA -0.025 54.772 54.840 -0.072 0.000 0.826 237 L CB 1.677 43.656 42.059 -0.133 0.000 1.268 237 L HN 0.444 nan 8.230 nan 0.000 0.407 238 D N 4.468 124.827 120.400 -0.069 0.000 2.414 238 D HA 0.656 5.296 4.640 -0.000 0.000 0.232 238 D C -1.147 175.118 176.300 -0.058 0.000 1.070 238 D CA -0.059 53.903 54.000 -0.062 0.000 0.839 238 D CB 1.701 42.473 40.800 -0.047 0.000 1.079 238 D HN 0.741 nan 8.370 nan 0.000 0.521 239 A N 4.402 127.179 122.820 -0.072 0.000 2.291 239 A HA 0.581 4.901 4.320 -0.000 0.000 0.311 239 A C -0.677 176.880 177.584 -0.045 0.000 1.224 239 A CA -0.838 51.160 52.037 -0.065 0.000 0.821 239 A CB 0.594 19.527 19.000 -0.111 0.000 1.172 239 A HN 0.547 nan 8.150 nan 0.000 0.494 240 N N 2.453 121.135 118.700 -0.030 0.000 2.352 240 N HA 0.544 5.283 4.740 -0.000 0.000 0.291 240 N C -1.453 174.044 175.510 -0.021 0.000 1.040 240 N CA -0.174 52.862 53.050 -0.023 0.000 0.864 240 N CB 2.129 40.605 38.487 -0.019 0.000 1.440 240 N HN 0.551 nan 8.380 nan 0.000 0.483 241 I N 1.316 121.874 120.570 -0.020 0.000 2.466 241 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 241 I C -0.527 175.581 176.117 -0.014 0.000 1.026 241 I CA -1.026 60.262 61.300 -0.020 0.000 1.078 241 I CB 2.401 40.387 38.000 -0.024 0.000 1.249 241 I HN 0.038 nan 8.210 nan 0.000 0.429 242 V N 5.437 125.344 119.914 -0.013 0.000 2.304 242 V HA 0.894 5.013 4.120 -0.000 0.000 0.278 242 V C 0.467 176.555 176.094 -0.009 0.000 1.018 242 V CA -0.108 62.186 62.300 -0.010 0.000 0.814 242 V CB 0.349 32.167 31.823 -0.009 0.000 1.021 242 V HN 1.139 nan 8.190 nan 0.000 0.440 243 G N 4.103 112.898 108.800 -0.008 0.000 2.250 243 G HA2 0.035 3.995 3.960 -0.000 0.000 0.252 243 G HA3 0.035 3.995 3.960 -0.000 0.000 0.252 243 G C 0.336 175.232 174.900 -0.007 0.000 1.325 243 G CA 0.063 45.159 45.100 -0.007 0.000 1.091 243 G HN 1.058 nan 8.290 nan 0.000 0.476 244 S N -0.161 115.535 115.700 -0.006 0.000 2.540 244 S HA 0.532 5.002 4.470 -0.000 0.000 0.218 244 S C 1.356 175.952 174.600 -0.007 0.000 0.977 244 S CA 1.037 59.235 58.200 -0.003 0.000 0.918 244 S CB 0.317 63.518 63.200 0.001 0.000 0.806 244 S HN 1.882 nan 8.310 nan 0.000 0.496 245 G N 0.883 109.674 108.800 -0.015 0.000 2.683 245 G HA2 0.462 4.422 3.960 -0.000 0.000 0.260 245 G HA3 0.462 4.422 3.960 -0.000 0.000 0.260 245 G C -0.608 174.262 174.900 -0.050 0.000 1.238 245 G CA -0.501 44.582 45.100 -0.028 0.000 0.934 245 G HN 0.492 nan 8.290 nan 0.000 0.534 246 E N -1.082 119.060 120.200 -0.097 0.000 2.292 246 E HA 0.389 4.739 4.350 -0.000 0.000 0.272 246 E C -1.051 175.334 176.600 -0.357 0.000 0.881 246 E CA -0.502 55.779 56.400 -0.199 0.000 0.754 246 E CB 2.598 32.187 29.700 -0.186 0.000 1.201 246 E HN 0.280 nan 8.360 nan 0.000 0.425 247 I N 3.275 123.646 120.570 -0.331 0.000 2.389 247 I HA 0.262 4.431 4.170 -0.000 0.000 0.288 247 I C -0.602 175.355 176.117 -0.266 0.000 0.999 247 I CA -0.779 60.355 61.300 -0.277 0.000 1.129 247 I CB 0.890 38.841 38.000 -0.082 0.000 1.288 247 I HN 0.361 nan 8.210 nan 0.000 0.444 248 H N 6.623 125.770 119.070 0.127 0.000 2.504 248 H HA 0.380 4.936 4.556 -0.000 0.000 0.322 248 H C -1.172 174.399 175.328 0.405 0.000 1.055 248 H CA -0.549 55.644 56.048 0.241 0.000 1.231 248 H CB 1.358 31.261 29.762 0.235 0.000 1.417 248 H HN 0.531 nan 8.280 nan 0.000 0.472 249 Y N 0.793 121.303 120.300 0.350 0.000 2.499 249 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 249 Y C -0.742 175.314 175.900 0.261 0.000 0.987 249 Y CA -1.291 57.013 58.100 0.340 0.000 1.044 249 Y CB 1.649 40.233 38.460 0.206 0.000 1.245 249 Y HN 0.554 nan 8.280 nan 0.000 0.461 250 K N 1.712 122.277 120.400 0.275 0.000 2.395 250 K HA 0.940 5.260 4.320 -0.000 0.000 0.245 250 K C -0.196 176.533 176.600 0.215 0.000 1.017 250 K CA -0.779 55.489 56.287 -0.031 0.000 0.852 250 K CB 1.977 34.275 32.500 -0.337 0.000 1.311 250 K HN 1.612 nan 8.250 nan 0.000 0.452 251 G N 0.483 109.347 108.800 0.106 0.000 2.710 251 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.668 251 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.668 251 G C -1.423 173.604 174.900 0.212 0.000 1.320 251 G CA -0.345 44.940 45.100 0.308 0.000 0.860 251 G HN 0.684 nan 8.290 nan 0.000 0.538 252 D N 1.735 122.255 120.400 0.201 0.000 2.943 252 D HA 0.321 4.961 4.640 -0.000 0.000 0.347 252 D C -1.837 174.561 176.300 0.163 0.000 1.305 252 D CA -0.540 53.560 54.000 0.167 0.000 0.870 252 D CB 1.241 42.103 40.800 0.104 0.000 1.081 252 D HN 0.394 nan 8.370 nan 0.000 0.492 253 P HA 0.210 nan 4.420 nan 0.000 0.279 253 P C -0.195 177.160 177.300 0.092 0.000 1.276 253 P CA -0.387 62.784 63.100 0.119 0.000 0.801 253 P CB 1.582 33.343 31.700 0.102 0.000 1.127 254 E N 0.234 120.460 120.200 0.044 0.000 2.180 254 E HA 0.297 4.646 4.350 -0.000 0.000 0.283 254 E C -0.212 176.376 176.600 -0.020 0.000 1.061 254 E CA -0.332 56.080 56.400 0.021 0.000 0.861 254 E CB 0.420 30.127 29.700 0.012 0.000 1.056 254 E HN 0.359 nan 8.360 nan 0.000 0.407 255 I N 2.191 122.734 120.570 -0.045 0.000 2.385 255 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 255 I C -0.606 175.465 176.117 -0.077 0.000 0.988 255 I CA -0.306 60.920 61.300 -0.124 0.000 1.265 255 I CB 1.102 38.943 38.000 -0.265 0.000 1.388 255 I HN 0.346 nan 8.210 nan 0.000 0.480 256 S N 6.926 122.578 115.700 -0.081 0.000 2.437 256 S HA 0.463 4.933 4.470 -0.000 0.000 0.305 256 S C -0.807 173.755 174.600 -0.063 0.000 1.109 256 S CA -0.783 57.384 58.200 -0.054 0.000 1.099 256 S CB 1.180 64.355 63.200 -0.042 0.000 1.004 256 S HN 0.462 nan 8.310 nan 0.000 0.475 257 K N 1.626 122.000 120.400 -0.045 0.000 2.221 257 K HA 0.641 4.961 4.320 -0.000 0.000 0.258 257 K C -0.649 175.936 176.600 -0.025 0.000 0.944 257 K CA -0.584 55.679 56.287 -0.039 0.000 0.823 257 K CB 1.812 34.298 32.500 -0.023 0.000 1.113 257 K HN 0.464 nan 8.250 nan 0.000 0.431 258 S N 3.863 119.548 115.700 -0.024 0.000 2.706 258 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 258 S C -0.931 173.660 174.600 -0.015 0.000 1.163 258 S CA -0.655 57.535 58.200 -0.017 0.000 1.042 258 S CB 0.247 63.436 63.200 -0.018 0.000 1.079 258 S HN 0.551 nan 8.310 nan 0.000 0.474 262 S N -0.705 114.996 115.700 0.002 0.000 2.593 262 S HA 0.392 4.862 4.470 -0.000 0.000 0.217 262 S C 1.349 175.953 174.600 0.005 0.000 0.966 262 S CA 0.733 58.936 58.200 0.005 0.000 0.914 262 S CB -0.047 63.156 63.200 0.005 0.000 0.776 262 S HN 1.374 nan 8.310 nan 0.000 0.523 263 G N 1.453 110.253 108.800 0.001 0.000 2.712 263 G HA2 0.459 4.419 3.960 -0.000 0.000 0.258 263 G HA3 0.459 4.419 3.960 -0.000 0.000 0.258 263 G C -0.238 174.663 174.900 0.001 0.000 1.241 263 G CA 0.140 45.238 45.100 -0.003 0.000 0.923 263 G HN 0.897 nan 8.290 nan 0.000 0.548 264 S N -1.755 113.942 115.700 -0.005 0.000 2.596 264 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 264 S C -1.023 173.577 174.600 -0.000 0.000 1.155 264 S CA -0.894 57.312 58.200 0.010 0.000 0.827 264 S CB 1.595 64.815 63.200 0.032 0.000 1.130 264 S HN 0.562 nan 8.310 nan 0.000 0.467 265 I N 2.353 122.947 120.570 0.039 0.000 2.509 265 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 265 I C -1.025 175.183 176.117 0.152 0.000 1.020 265 I CA -0.605 60.743 61.300 0.080 0.000 1.088 265 I CB 1.905 39.955 38.000 0.083 0.000 1.267 265 I HN 0.866 nan 8.210 nan 0.000 0.430 266 N N 5.294 124.127 118.700 0.223 0.000 2.308 266 N HA 0.295 5.035 4.740 -0.000 0.000 0.283 266 N C -1.617 173.966 175.510 0.122 0.000 1.105 266 N CA -0.961 52.205 53.050 0.194 0.000 0.840 266 N CB 2.576 41.168 38.487 0.175 0.000 1.633 266 N HN 0.482 nan 8.380 nan 0.000 0.476 267 K N 1.286 121.609 120.400 -0.128 0.000 2.183 267 K HA 0.483 4.802 4.320 -0.000 0.000 0.274 267 K C -0.412 176.023 176.600 -0.275 0.000 1.009 267 K CA -0.654 55.288 56.287 -0.576 0.000 0.888 267 K CB 1.083 33.178 32.500 -0.674 0.000 1.078 267 K HN 0.519 nan 8.250 nan 0.000 0.459 268 V N -0.704 119.043 119.914 -0.278 0.000 2.960 268 V HA 0.545 4.665 4.120 -0.000 0.000 0.315 268 V C -0.224 175.706 176.094 -0.274 0.000 1.087 268 V CA -1.066 61.102 62.300 -0.220 0.000 0.982 268 V CB 1.547 33.245 31.823 -0.208 0.000 1.039 268 V HN 0.571 nan 8.190 nan 0.000 0.437 269 K N 0.000 120.259 120.400 -0.235 0.000 2.780 269 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 269 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 269 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543