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 1ciw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.014 19.000 0.022 0.000 0.831 2 E N 1.672 121.898 120.200 0.043 0.000 2.073 2 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 2 E C -0.783 175.850 176.600 0.055 0.000 0.917 2 E CA -0.130 56.299 56.400 0.048 0.000 0.757 2 E CB 0.944 30.678 29.700 0.056 0.000 1.111 2 E HN 0.566 nan 8.360 nan 0.000 0.410 3 T N 2.923 117.503 114.554 0.043 0.000 2.829 3 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 3 T C -0.823 173.907 174.700 0.051 0.000 0.999 3 T CA -0.529 61.593 62.100 0.038 0.000 0.983 3 T CB 1.513 70.386 68.868 0.008 0.000 0.968 3 T HN 0.186 nan 8.240 nan 0.000 0.446 4 V N 3.291 123.248 119.914 0.071 0.000 2.487 4 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 4 V C -0.348 175.781 176.094 0.058 0.000 1.028 4 V CA -0.709 61.658 62.300 0.112 0.000 0.860 4 V CB 1.680 33.626 31.823 0.205 0.000 0.991 4 V HN 1.036 nan 8.190 nan 0.000 0.427 5 S N 5.361 121.066 115.700 0.009 0.000 2.546 5 S HA 0.911 5.380 4.470 -0.000 0.000 0.272 5 S C -1.131 173.387 174.600 -0.137 0.000 1.140 5 S CA -0.644 57.468 58.200 -0.146 0.000 0.920 5 S CB 1.962 65.066 63.200 -0.161 0.000 1.083 5 S HN 1.002 nan 8.310 nan 0.000 0.476 6 F N 0.188 119.957 119.950 -0.301 0.000 2.662 6 F HA 0.888 5.414 4.527 -0.000 0.000 0.312 6 F C -1.087 174.411 175.800 -0.503 0.000 1.113 6 F CA -1.002 56.716 58.000 -0.470 0.000 0.951 6 F CB 1.347 39.931 39.000 -0.693 0.000 1.344 6 F HN 0.686 nan 8.300 nan 0.000 0.462 7 N N 0.810 119.301 118.700 -0.348 0.000 2.542 7 N HA 0.489 5.229 4.740 -0.000 0.000 0.288 7 N C -2.407 172.878 175.510 -0.375 0.000 1.115 7 N CA -0.467 52.417 53.050 -0.277 0.000 0.924 7 N CB 1.150 39.530 38.487 -0.178 0.000 1.526 7 N HN 0.595 nan 8.380 nan 0.000 0.515 8 F N 2.353 122.331 119.950 0.047 0.000 2.402 8 F HA 0.475 5.002 4.527 0.000 0.000 0.355 8 F C 1.329 177.007 175.800 -0.203 0.000 1.123 8 F CA -0.815 57.091 58.000 -0.157 0.000 1.021 8 F CB 1.558 40.343 39.000 -0.359 0.000 1.160 8 F HN 0.458 nan 8.300 nan 0.000 0.451 9 N N 0.957 119.643 118.700 -0.023 0.000 2.356 9 N HA 0.023 4.763 4.740 -0.000 0.000 0.178 9 N C -0.247 175.226 175.510 -0.062 0.000 1.075 9 N CA 0.351 53.395 53.050 -0.010 0.000 0.889 9 N CB 0.566 39.057 38.487 0.008 0.000 0.999 9 N HN 0.568 nan 8.380 nan 0.000 0.464 10 S N -0.639 114.946 115.700 -0.192 0.000 2.552 10 S HA 0.599 5.069 4.470 -0.000 0.000 0.272 10 S C -1.216 173.201 174.600 -0.306 0.000 1.150 10 S CA -0.913 57.197 58.200 -0.150 0.000 0.849 10 S CB 0.946 64.155 63.200 0.014 0.000 1.113 10 S HN -0.046 nan 8.310 nan 0.000 0.458 11 F N 1.384 121.426 119.950 0.152 0.000 2.541 11 F HA 0.863 5.390 4.527 0.000 0.000 0.331 11 F C 0.799 176.672 175.800 0.123 0.000 1.057 11 F CA -0.359 57.717 58.000 0.126 0.000 0.975 11 F CB 2.258 41.310 39.000 0.087 0.000 1.246 11 F HN 0.920 nan 8.300 nan 0.000 0.484 12 S N -0.934 114.965 115.700 0.332 0.000 2.564 12 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 12 S C -1.325 173.428 174.600 0.256 0.000 1.124 12 S CA -1.178 57.156 58.200 0.223 0.000 0.869 12 S CB 1.584 64.880 63.200 0.161 0.000 1.105 12 S HN 0.602 nan 8.310 nan 0.000 0.472 13 E N 0.425 120.714 120.200 0.149 0.000 2.344 13 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 13 E C 0.922 177.621 176.600 0.165 0.000 1.021 13 E CA 0.469 56.949 56.400 0.133 0.000 0.887 13 E CB 0.590 30.280 29.700 -0.016 0.000 0.997 13 E HN 1.256 nan 8.360 nan 0.000 0.429 14 G N 3.408 112.338 108.800 0.218 0.000 2.131 14 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.223 14 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.223 14 G C -0.167 174.800 174.900 0.112 0.000 0.990 14 G CA -0.052 45.127 45.100 0.132 0.000 0.671 14 G HN 0.630 nan 8.290 nan 0.000 0.521 15 N N 0.760 119.541 118.700 0.136 0.000 2.457 15 N HA 0.487 5.226 4.740 -0.000 0.000 0.250 15 N C -0.968 174.553 175.510 0.018 0.000 0.982 15 N CA -1.947 51.160 53.050 0.095 0.000 0.941 15 N CB 1.521 40.094 38.487 0.144 0.000 1.120 15 N HN -0.075 nan 8.380 nan 0.000 0.505 16 P HA -0.100 nan 4.420 nan 0.000 0.223 16 P C 0.582 177.807 177.300 -0.124 0.000 1.144 16 P CA 0.682 63.748 63.100 -0.057 0.000 0.783 16 P CB 0.197 31.873 31.700 -0.040 0.000 0.771 17 A N -1.267 121.498 122.820 -0.092 0.000 2.167 17 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 17 A C 1.060 178.484 177.584 -0.267 0.000 1.151 17 A CA 0.529 52.463 52.037 -0.171 0.000 0.735 17 A CB -0.593 18.462 19.000 0.092 0.000 0.802 17 A HN 0.161 nan 8.150 nan 0.000 0.467 18 I N 0.036 120.443 120.570 -0.272 0.000 2.509 18 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 18 I C -0.881 174.876 176.117 -0.601 0.000 1.020 18 I CA -0.511 60.522 61.300 -0.444 0.000 1.088 18 I CB 1.997 39.676 38.000 -0.535 0.000 1.267 18 I HN 0.127 nan 8.210 nan 0.000 0.430 19 N N 5.339 123.714 118.700 -0.542 0.000 2.424 19 N HA 0.488 5.228 4.740 -0.000 0.000 0.271 19 N C -1.469 173.760 175.510 -0.468 0.000 0.985 19 N CA -0.543 52.253 53.050 -0.423 0.000 0.921 19 N CB 1.449 39.793 38.487 -0.239 0.000 1.149 19 N HN 0.243 nan 8.380 nan 0.000 0.492 20 F N 1.481 121.394 119.950 -0.063 0.000 2.420 20 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 20 F C 0.469 176.235 175.800 -0.056 0.000 1.113 20 F CA -0.532 57.430 58.000 -0.064 0.000 1.059 20 F CB 1.359 40.322 39.000 -0.061 0.000 1.128 20 F HN 0.180 nan 8.300 nan 0.000 0.475 21 Q N 1.447 121.316 119.800 0.114 0.000 2.347 21 Q HA 0.623 4.963 4.340 -0.000 0.000 0.271 21 Q C 0.237 176.248 176.000 0.019 0.000 1.064 21 Q CA -0.676 55.151 55.803 0.040 0.000 0.800 21 Q CB 2.698 31.438 28.738 0.004 0.000 1.304 21 Q HN 0.945 nan 8.270 nan 0.000 0.438 22 G N 2.143 110.941 108.800 -0.004 0.000 2.553 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 22 G C -0.396 174.485 174.900 -0.032 0.000 1.277 22 G CA -0.149 44.934 45.100 -0.028 0.000 0.910 22 G HN 0.732 nan 8.290 nan 0.000 0.576 23 D N 0.823 121.195 120.400 -0.047 0.000 2.346 23 D HA 0.229 4.869 4.640 -0.000 0.000 0.248 23 D C 1.336 177.595 176.300 -0.068 0.000 1.173 23 D CA 0.421 54.387 54.000 -0.056 0.000 0.878 23 D CB -0.158 40.607 40.800 -0.057 0.000 0.919 23 D HN 0.438 nan 8.370 nan 0.000 0.513 24 V N 0.484 120.359 119.914 -0.064 0.000 2.843 24 V HA 0.145 4.265 4.120 -0.000 0.000 0.305 24 V C 0.924 176.900 176.094 -0.197 0.000 1.065 24 V CA 0.365 62.607 62.300 -0.097 0.000 1.116 24 V CB 1.368 33.181 31.823 -0.015 0.000 0.968 24 V HN 0.045 nan 8.190 nan 0.000 0.487 25 T N 2.715 117.139 114.554 -0.216 0.000 2.993 25 T HA 0.413 4.763 4.350 -0.000 0.000 0.312 25 T C -0.876 173.691 174.700 -0.220 0.000 1.115 25 T CA -0.346 61.616 62.100 -0.230 0.000 1.027 25 T CB 1.720 70.510 68.868 -0.131 0.000 1.116 25 T HN 0.370 nan 8.240 nan 0.000 0.464 26 V N 5.404 125.174 119.914 -0.241 0.000 2.333 26 V HA 0.414 4.534 4.120 -0.000 0.000 0.274 26 V C 0.466 176.528 176.094 -0.053 0.000 1.028 26 V CA -0.716 61.507 62.300 -0.128 0.000 0.851 26 V CB 0.602 32.359 31.823 -0.111 0.000 1.000 26 V HN 0.719 nan 8.190 nan 0.000 0.456 27 L N 3.531 124.747 121.223 -0.011 0.000 2.476 27 L HA 0.177 4.517 4.340 -0.000 0.000 0.255 27 L C 1.869 178.755 176.870 0.026 0.000 1.218 27 L CA 0.063 54.906 54.840 0.005 0.000 0.819 27 L CB 0.661 42.731 42.059 0.019 0.000 1.119 27 L HN 0.798 nan 8.230 nan 0.000 0.485 28 S N -0.403 115.311 115.700 0.023 0.000 2.474 28 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 28 S C 1.174 175.800 174.600 0.043 0.000 0.997 28 S CA 0.856 59.074 58.200 0.029 0.000 0.949 28 S CB -0.536 62.676 63.200 0.021 0.000 0.766 28 S HN 0.844 nan 8.310 nan 0.000 0.517 29 N N 1.257 119.987 118.700 0.050 0.000 2.398 29 N HA 0.225 4.965 4.740 -0.000 0.000 0.188 29 N C 1.236 176.797 175.510 0.086 0.000 1.122 29 N CA 0.757 53.843 53.050 0.060 0.000 0.866 29 N CB -0.374 38.146 38.487 0.056 0.000 0.970 29 N HN 0.577 nan 8.380 nan 0.000 0.462 30 G N -0.458 108.406 108.800 0.106 0.000 2.213 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 30 G C -0.418 174.638 174.900 0.261 0.000 0.992 30 G CA -0.155 45.042 45.100 0.162 0.000 0.632 30 G HN 0.532 nan 8.290 nan 0.000 0.511 31 N N 0.038 118.854 118.700 0.192 0.000 2.513 31 N HA 0.578 5.318 4.740 -0.000 0.000 0.274 31 N C -0.171 175.405 175.510 0.109 0.000 1.189 31 N CA -0.286 52.882 53.050 0.196 0.000 0.975 31 N CB 1.163 39.722 38.487 0.121 0.000 1.157 31 N HN 0.215 nan 8.380 nan 0.000 0.465 32 I N 1.340 121.919 120.570 0.016 0.000 2.336 32 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 32 I C -0.066 176.005 176.117 -0.076 0.000 0.991 32 I CA -0.365 60.875 61.300 -0.101 0.000 1.227 32 I CB 1.435 39.256 38.000 -0.299 0.000 1.366 32 I HN 0.434 nan 8.210 nan 0.000 0.466 33 Q N 6.087 125.848 119.800 -0.065 0.000 2.347 33 Q HA 0.352 4.692 4.340 -0.000 0.000 0.262 33 Q C 0.140 176.110 176.000 -0.049 0.000 0.980 33 Q CA -0.497 55.285 55.803 -0.036 0.000 0.867 33 Q CB 1.454 30.175 28.738 -0.028 0.000 1.242 33 Q HN 0.740 nan 8.270 nan 0.000 0.453 34 L N 2.139 123.344 121.223 -0.030 0.000 2.109 34 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 34 L C 1.071 177.914 176.870 -0.044 0.000 1.086 34 L CA 0.916 55.725 54.840 -0.052 0.000 0.760 34 L CB -0.189 41.815 42.059 -0.091 0.000 0.910 34 L HN 0.656 nan 8.230 nan 0.000 0.437 35 T N -3.563 110.995 114.554 0.006 0.000 2.932 35 T HA 0.286 4.636 4.350 -0.000 0.000 0.289 35 T C -0.276 174.413 174.700 -0.019 0.000 1.039 35 T CA -0.814 61.283 62.100 -0.005 0.000 1.024 35 T CB 2.133 71.025 68.868 0.040 0.000 1.090 35 T HN -0.115 nan 8.240 nan 0.000 0.496 36 N N 1.472 120.145 118.700 -0.044 0.000 2.414 36 N HA 0.144 4.884 4.740 -0.000 0.000 0.256 36 N C 0.620 176.085 175.510 -0.076 0.000 1.029 36 N CA -0.686 52.331 53.050 -0.055 0.000 0.948 36 N CB 0.789 39.243 38.487 -0.056 0.000 1.102 36 N HN 0.457 nan 8.380 nan 0.000 0.496 37 L N 3.203 124.378 121.223 -0.080 0.000 2.353 37 L HA -0.019 4.321 4.340 -0.000 0.000 0.220 37 L C 1.431 178.206 176.870 -0.159 0.000 1.133 37 L CA 1.065 55.827 54.840 -0.131 0.000 0.798 37 L CB -0.556 41.450 42.059 -0.089 0.000 0.922 37 L HN 0.580 nan 8.230 nan 0.000 0.445 38 N N -0.826 117.819 118.700 -0.092 0.000 2.236 38 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 38 N C 0.298 175.772 175.510 -0.060 0.000 1.114 38 N CA 0.156 53.169 53.050 -0.062 0.000 0.859 38 N CB 0.793 39.264 38.487 -0.026 0.000 0.982 38 N HN 0.310 nan 8.380 nan 0.000 0.493 39 K N 0.912 121.265 120.400 -0.080 0.000 2.182 39 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 39 K C -0.246 176.308 176.600 -0.076 0.000 0.957 39 K CA -0.534 55.715 56.287 -0.064 0.000 0.842 39 K CB 2.562 35.028 32.500 -0.057 0.000 1.099 39 K HN -0.264 nan 8.250 nan 0.000 0.438 40 V N 2.846 122.729 119.914 -0.052 0.000 3.051 40 V HA -0.050 4.070 4.120 -0.000 0.000 0.306 40 V C 0.567 176.630 176.094 -0.052 0.000 1.083 40 V CA -0.092 62.179 62.300 -0.048 0.000 1.104 40 V CB 0.488 32.296 31.823 -0.024 0.000 1.027 40 V HN 0.954 nan 8.190 nan 0.000 0.483 41 N N 0.926 119.595 118.700 -0.053 0.000 2.696 41 N HA -0.191 4.549 4.740 -0.000 0.000 0.254 41 N C 0.283 175.756 175.510 -0.061 0.000 0.988 41 N CA 0.492 53.511 53.050 -0.053 0.000 0.775 41 N CB -0.387 38.075 38.487 -0.040 0.000 0.933 41 N HN 0.678 nan 8.380 nan 0.000 0.539 42 S N 0.115 115.774 115.700 -0.069 0.000 2.560 42 S HA 0.335 4.805 4.470 -0.000 0.000 0.284 42 S C 0.014 174.565 174.600 -0.082 0.000 1.327 42 S CA -0.298 57.860 58.200 -0.070 0.000 1.055 42 S CB 0.705 63.863 63.200 -0.070 0.000 0.868 42 S HN 0.177 nan 8.310 nan 0.000 0.506 43 V N 3.432 123.295 119.914 -0.085 0.000 2.733 43 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 43 V C 0.334 176.371 176.094 -0.095 0.000 1.084 43 V CA -0.388 61.847 62.300 -0.108 0.000 0.905 43 V CB 1.949 33.703 31.823 -0.115 0.000 1.010 43 V HN 1.040 nan 8.190 nan 0.000 0.424 44 G N 4.008 112.744 108.800 -0.107 0.000 2.701 44 G HA2 0.792 4.752 3.960 -0.000 0.000 0.300 44 G HA3 0.792 4.752 3.960 -0.000 0.000 0.300 44 G C -1.320 173.539 174.900 -0.067 0.000 1.410 44 G CA -0.781 44.275 45.100 -0.073 0.000 1.014 44 G HN 0.586 nan 8.290 nan 0.000 0.509 45 R N 0.475 120.964 120.500 -0.018 0.000 2.698 45 R HA 0.721 5.061 4.340 -0.000 0.000 0.275 45 R C -1.791 174.539 176.300 0.050 0.000 1.001 45 R CA -0.942 55.171 56.100 0.023 0.000 0.896 45 R CB 2.916 33.238 30.300 0.037 0.000 1.218 45 R HN 0.434 nan 8.270 nan 0.000 0.462 46 V N 4.375 124.309 119.914 0.034 0.000 2.588 46 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 46 V C -1.343 174.690 176.094 -0.101 0.000 1.042 46 V CA -0.672 61.610 62.300 -0.029 0.000 0.877 46 V CB 1.802 33.610 31.823 -0.025 0.000 0.996 46 V HN 0.592 nan 8.190 nan 0.000 0.425 47 L N 5.336 126.472 121.223 -0.146 0.000 2.350 47 L HA 0.548 4.887 4.340 -0.000 0.000 0.260 47 L C -1.237 175.610 176.870 -0.038 0.000 1.015 47 L CA -0.903 53.861 54.840 -0.127 0.000 0.821 47 L CB 2.052 44.007 42.059 -0.174 0.000 1.370 47 L HN 0.680 nan 8.230 nan 0.000 0.416 48 Y N 1.010 121.273 120.300 -0.062 0.000 2.393 48 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 48 Y C 1.020 176.806 175.900 -0.190 0.000 1.029 48 Y CA -0.196 57.793 58.100 -0.184 0.000 1.239 48 Y CB 1.460 39.725 38.460 -0.325 0.000 1.170 48 Y HN 0.710 nan 8.280 nan 0.000 0.515 49 A N 6.644 129.074 122.820 -0.649 0.000 1.892 49 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 49 A C 1.355 178.658 177.584 -0.469 0.000 1.188 49 A CA 1.442 53.176 52.037 -0.505 0.000 0.631 49 A CB -0.568 18.164 19.000 -0.446 0.000 0.822 49 A HN 0.809 nan 8.150 nan 0.000 0.447 50 M N 0.794 119.967 119.600 -0.711 0.000 2.217 50 M HA 0.295 4.775 4.480 -0.000 0.000 0.354 50 M C -2.656 173.568 176.300 -0.126 0.000 1.225 50 M CA -2.122 52.962 55.300 -0.359 0.000 1.137 50 M CB 0.985 33.392 32.600 -0.322 0.000 1.576 50 M HN -0.054 nan 8.290 nan 0.000 0.461 51 P HA 0.185 nan 4.420 nan 0.000 0.276 51 P C -1.328 176.007 177.300 0.058 0.000 1.230 51 P CA -0.410 62.679 63.100 -0.019 0.000 0.776 51 P CB 0.834 32.502 31.700 -0.054 0.000 0.888 52 V N 4.209 124.192 119.914 0.115 0.000 2.435 52 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 52 V C 0.698 176.862 176.094 0.116 0.000 1.030 52 V CA -0.673 61.737 62.300 0.183 0.000 0.881 52 V CB 1.386 33.420 31.823 0.351 0.000 0.983 52 V HN 0.464 nan 8.190 nan 0.000 0.445 53 R N 5.043 125.596 120.500 0.088 0.000 2.248 53 R HA 0.302 4.642 4.340 -0.000 0.000 0.337 53 R C 0.945 177.300 176.300 0.092 0.000 1.106 53 R CA -0.254 55.858 56.100 0.019 0.000 0.959 53 R CB 0.395 30.688 30.300 -0.012 0.000 1.075 53 R HN 0.893 nan 8.270 nan 0.000 0.480 54 I N 2.451 123.085 120.570 0.107 0.000 3.059 54 I HA 0.209 4.379 4.170 -0.000 0.000 0.270 54 I C 0.110 176.436 176.117 0.348 0.000 1.238 54 I CA -0.189 61.266 61.300 0.258 0.000 1.478 54 I CB -0.091 38.104 38.000 0.325 0.000 1.097 54 I HN 0.415 nan 8.210 nan 0.000 0.455 55 W N 0.768 122.129 121.300 0.102 0.000 3.213 55 W HA 0.640 5.299 4.660 -0.000 0.000 0.318 55 W C -1.673 174.887 176.519 0.070 0.000 1.248 55 W CA -1.173 56.227 57.345 0.091 0.000 1.187 55 W CB 0.880 30.393 29.460 0.088 0.000 1.403 55 W HN -0.213 nan 8.180 nan 0.000 0.556 56 S N 0.870 116.786 115.700 0.360 0.000 2.472 56 S HA 0.354 4.824 4.470 -0.000 0.000 0.303 56 S C 0.954 175.762 174.600 0.347 0.000 1.099 56 S CA 0.166 58.466 58.200 0.167 0.000 1.077 56 S CB 1.605 64.886 63.200 0.134 0.000 1.031 56 S HN 0.523 nan 8.310 nan 0.000 0.487 57 S N 4.429 120.220 115.700 0.152 0.000 2.436 57 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 57 S C 1.938 176.650 174.600 0.187 0.000 1.014 57 S CA 0.538 58.912 58.200 0.289 0.000 0.950 57 S CB -0.623 62.654 63.200 0.129 0.000 0.784 57 S HN 0.854 nan 8.310 nan 0.000 0.504 58 A N 2.412 125.301 122.820 0.115 0.000 1.828 58 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 58 A C 1.676 179.317 177.584 0.096 0.000 1.203 58 A CA 1.575 53.663 52.037 0.085 0.000 0.614 58 A CB -1.482 17.553 19.000 0.057 0.000 0.844 58 A HN 0.684 nan 8.150 nan 0.000 0.445 59 T N -2.887 111.731 114.554 0.106 0.000 2.795 59 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 59 T C 0.632 175.414 174.700 0.138 0.000 0.980 59 T CA -0.006 62.153 62.100 0.098 0.000 1.012 59 T CB 1.503 70.423 68.868 0.087 0.000 0.936 59 T HN 0.615 nan 8.240 nan 0.000 0.457 60 G N 2.826 111.697 108.800 0.118 0.000 3.337 60 G HA2 0.060 4.020 3.960 -0.000 0.000 0.226 60 G HA3 0.060 4.020 3.960 -0.000 0.000 0.226 60 G C 0.191 175.173 174.900 0.136 0.000 1.295 60 G CA -0.624 44.554 45.100 0.131 0.000 1.427 60 G HN 0.837 nan 8.290 nan 0.000 0.535 61 N N -0.682 118.119 118.700 0.170 0.000 2.530 61 N HA 0.372 5.112 4.740 -0.000 0.000 0.273 61 N C -0.489 175.167 175.510 0.244 0.000 1.173 61 N CA -0.452 52.697 53.050 0.166 0.000 0.967 61 N CB 1.779 40.350 38.487 0.140 0.000 1.109 61 N HN -0.080 nan 8.380 nan 0.000 0.453 62 V N 1.027 121.072 119.914 0.219 0.000 2.715 62 V HA 0.619 4.738 4.120 -0.000 0.000 0.310 62 V C 0.152 176.413 176.094 0.278 0.000 1.054 62 V CA -0.937 61.540 62.300 0.294 0.000 0.928 62 V CB 1.596 33.579 31.823 0.267 0.000 1.007 62 V HN 0.749 nan 8.190 nan 0.000 0.437 63 A N 2.524 125.541 122.820 0.328 0.000 2.302 63 A HA 0.744 5.064 4.320 -0.000 0.000 0.285 63 A C 0.246 178.054 177.584 0.373 0.000 1.105 63 A CA -0.229 51.990 52.037 0.304 0.000 0.816 63 A CB 0.648 19.835 19.000 0.311 0.000 1.067 63 A HN 0.752 nan 8.150 nan 0.000 0.489 64 S N -0.255 115.603 115.700 0.263 0.000 2.593 64 S HA 0.800 5.270 4.470 -0.000 0.000 0.297 64 S C -0.812 173.920 174.600 0.221 0.000 1.112 64 S CA -0.253 58.069 58.200 0.204 0.000 1.043 64 S CB 0.782 64.013 63.200 0.052 0.000 1.054 64 S HN 0.820 nan 8.310 nan 0.000 0.516 65 F N 0.711 120.719 119.950 0.097 0.000 2.631 65 F HA 0.853 5.379 4.527 -0.000 0.000 0.308 65 F C -1.680 174.032 175.800 -0.148 0.000 1.097 65 F CA -1.455 56.461 58.000 -0.140 0.000 0.952 65 F CB 0.932 39.770 39.000 -0.271 0.000 1.307 65 F HN 0.387 nan 8.300 nan 0.000 0.450 66 L N 2.151 123.349 121.223 -0.042 0.000 2.409 66 L HA 0.830 5.170 4.340 -0.000 0.000 0.272 66 L C -0.995 175.801 176.870 -0.124 0.000 0.980 66 L CA 0.111 54.917 54.840 -0.056 0.000 0.826 66 L CB 1.932 43.926 42.059 -0.108 0.000 1.268 66 L HN 1.060 nan 8.230 nan 0.000 0.407 67 T N 2.630 117.213 114.554 0.048 0.000 2.923 67 T HA 0.855 5.205 4.350 -0.000 0.000 0.311 67 T C -1.505 173.276 174.700 0.135 0.000 1.183 67 T CA 0.026 62.193 62.100 0.112 0.000 1.020 67 T CB 1.239 70.326 68.868 0.366 0.000 1.165 67 T HN 0.906 nan 8.240 nan 0.000 0.482 68 S N 2.839 118.661 115.700 0.203 0.000 2.536 68 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 68 S C -1.173 173.613 174.600 0.310 0.000 1.134 68 S CA -0.884 57.359 58.200 0.072 0.000 0.897 68 S CB 1.214 64.418 63.200 0.007 0.000 1.094 68 S HN 0.898 nan 8.310 nan 0.000 0.473 69 F N -1.003 119.102 119.950 0.258 0.000 2.685 69 F HA 0.933 5.460 4.527 -0.000 0.000 0.315 69 F C -0.757 175.150 175.800 0.179 0.000 1.126 69 F CA -0.854 57.320 58.000 0.291 0.000 0.950 69 F CB 1.217 40.395 39.000 0.297 0.000 1.360 69 F HN 0.813 nan 8.300 nan 0.000 0.469 70 S N 0.824 116.773 115.700 0.414 0.000 2.547 70 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 70 S C -1.274 173.475 174.600 0.248 0.000 1.118 70 S CA -0.632 57.690 58.200 0.203 0.000 0.947 70 S CB 1.703 64.955 63.200 0.086 0.000 1.053 70 S HN 1.187 nan 8.310 nan 0.000 0.482 71 F N -0.359 119.700 119.950 0.182 0.000 2.691 71 F HA 0.928 5.455 4.527 -0.000 0.000 0.334 71 F C -0.575 175.306 175.800 0.134 0.000 1.107 71 F CA -1.026 57.036 58.000 0.103 0.000 0.991 71 F CB 1.182 40.208 39.000 0.043 0.000 1.400 71 F HN 0.814 nan 8.300 nan 0.000 0.503 72 E N 1.205 121.658 120.200 0.422 0.000 2.347 72 E HA 0.461 4.811 4.350 -0.000 0.000 0.285 72 E C -2.114 174.662 176.600 0.293 0.000 0.925 72 E CA -0.805 55.764 56.400 0.280 0.000 0.779 72 E CB 2.051 31.833 29.700 0.136 0.000 1.233 72 E HN 0.823 nan 8.360 nan 0.000 0.414 73 M N 3.462 123.219 119.600 0.262 0.000 2.393 73 M HA 0.442 4.922 4.480 -0.000 0.000 0.316 73 M C -0.859 175.475 176.300 0.056 0.000 1.087 73 M CA -0.794 54.584 55.300 0.131 0.000 0.937 73 M CB 2.240 34.949 32.600 0.183 0.000 1.668 73 M HN 0.353 nan 8.290 nan 0.000 0.438 74 K N 1.612 122.004 120.400 -0.013 0.000 2.427 74 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 74 K C -1.559 175.025 176.600 -0.027 0.000 0.931 74 K CA -0.645 55.638 56.287 -0.007 0.000 0.793 74 K CB 1.608 34.111 32.500 0.005 0.000 1.211 74 K HN 0.463 nan 8.250 nan 0.000 0.426 75 D N 3.592 123.990 120.400 -0.004 0.000 2.424 75 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 75 D C 0.077 176.390 176.300 0.022 0.000 1.134 75 D CA 0.175 54.181 54.000 0.010 0.000 0.881 75 D CB 0.479 41.291 40.800 0.021 0.000 1.191 75 D HN 0.501 nan 8.370 nan 0.000 0.445 76 I N -2.117 118.482 120.570 0.048 0.000 2.693 76 I HA 0.485 4.655 4.170 -0.000 0.000 0.303 76 I C 0.186 176.372 176.117 0.116 0.000 1.025 76 I CA -1.280 60.067 61.300 0.078 0.000 1.086 76 I CB 1.700 39.759 38.000 0.099 0.000 1.268 76 I HN -0.061 nan 8.210 nan 0.000 0.440 77 K N 2.668 123.123 120.400 0.091 0.000 2.414 77 K HA -0.002 4.318 4.320 -0.000 0.000 0.272 77 K C 0.086 176.678 176.600 -0.013 0.000 0.993 77 K CA 0.703 57.016 56.287 0.042 0.000 0.964 77 K CB 0.198 32.706 32.500 0.015 0.000 0.925 77 K HN 0.863 nan 8.250 nan 0.000 0.487 78 D N -0.024 120.320 120.400 -0.095 0.000 3.006 78 D HA -0.243 4.397 4.640 -0.000 0.000 0.208 78 D C -0.861 175.225 176.300 -0.357 0.000 1.116 78 D CA 1.510 55.358 54.000 -0.254 0.000 0.998 78 D CB -0.879 39.683 40.800 -0.398 0.000 1.124 78 D HN 0.351 nan 8.370 nan 0.000 0.413 79 Y N 0.358 120.658 120.300 -0.000 0.000 2.485 79 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 79 Y C 0.422 176.326 175.900 0.007 0.000 0.998 79 Y CA -1.090 57.009 58.100 -0.001 0.000 1.059 79 Y CB 1.135 39.590 38.460 -0.008 0.000 1.234 79 Y HN -0.354 nan 8.280 nan 0.000 0.461 80 D N 4.053 124.571 120.400 0.196 0.000 2.383 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.252 80 D C -2.555 173.817 176.300 0.121 0.000 1.166 80 D CA -1.238 52.843 54.000 0.136 0.000 0.879 80 D CB 0.734 41.604 40.800 0.116 0.000 1.164 80 D HN 0.103 nan 8.370 nan 0.000 0.462 81 P HA 0.238 nan 4.420 nan 0.000 0.267 81 P C -1.211 176.162 177.300 0.123 0.000 1.328 81 P CA 0.156 63.305 63.100 0.081 0.000 0.990 81 P CB 0.605 32.347 31.700 0.070 0.000 1.168 82 A N 3.030 125.910 122.820 0.099 0.000 2.594 82 A HA 0.522 4.842 4.320 -0.000 0.000 0.291 82 A C -0.236 177.465 177.584 0.195 0.000 1.105 82 A CA -0.470 51.652 52.037 0.141 0.000 0.694 82 A CB 1.081 20.088 19.000 0.011 0.000 1.291 82 A HN 0.259 nan 8.150 nan 0.000 0.410 83 D N -0.640 119.896 120.400 0.227 0.000 2.441 83 D HA 0.448 5.088 4.640 -0.000 0.000 0.210 83 D C 0.640 177.064 176.300 0.207 0.000 1.102 83 D CA 1.491 55.599 54.000 0.181 0.000 0.840 83 D CB 0.962 41.813 40.800 0.086 0.000 0.990 83 D HN 1.289 nan 8.370 nan 0.000 0.505 84 G N -0.070 108.890 108.800 0.267 0.000 2.354 84 G HA2 0.038 3.998 3.960 -0.000 0.000 0.582 84 G HA3 0.038 3.998 3.960 -0.000 0.000 0.582 84 G C -1.454 173.382 174.900 -0.106 0.000 1.316 84 G CA -1.004 44.198 45.100 0.170 0.000 0.995 84 G HN 0.034 nan 8.290 nan 0.000 0.573 85 I N 0.118 120.614 120.570 -0.123 0.000 2.740 85 I HA 0.782 4.952 4.170 -0.000 0.000 0.303 85 I C -0.246 175.717 176.117 -0.256 0.000 1.044 85 I CA -1.109 60.010 61.300 -0.302 0.000 1.064 85 I CB 2.260 39.937 38.000 -0.539 0.000 1.249 85 I HN 0.674 nan 8.210 nan 0.000 0.433 86 I N 4.052 124.502 120.570 -0.199 0.000 2.607 86 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 86 I C -1.730 174.414 176.117 0.045 0.000 1.129 86 I CA -0.604 60.655 61.300 -0.068 0.000 1.042 86 I CB 2.055 40.022 38.000 -0.054 0.000 1.242 86 I HN 0.473 nan 8.210 nan 0.000 0.421 87 F N 9.900 129.795 119.950 -0.092 0.000 2.391 87 F HA 0.610 5.137 4.527 -0.000 0.000 0.359 87 F C -1.205 174.607 175.800 0.020 0.000 1.122 87 F CA -0.704 57.156 58.000 -0.234 0.000 1.120 87 F CB 0.623 39.492 39.000 -0.218 0.000 1.142 87 F HN 0.312 nan 8.300 nan 0.000 0.483 88 F N 5.450 124.906 119.950 -0.823 0.000 2.611 88 F HA 0.838 5.365 4.527 0.000 0.000 0.324 88 F C -1.706 173.660 175.800 -0.723 0.000 1.061 88 F CA -2.145 55.505 58.000 -0.585 0.000 0.954 88 F CB 1.085 39.908 39.000 -0.295 0.000 1.301 88 F HN 0.214 nan 8.300 nan 0.000 0.482 89 I N 2.121 122.434 120.570 -0.427 0.000 2.447 89 I HA 0.759 4.929 4.170 -0.000 0.000 0.287 89 I C -0.526 175.423 176.117 -0.279 0.000 1.023 89 I CA -0.818 60.078 61.300 -0.673 0.000 1.083 89 I CB 1.441 39.058 38.000 -0.638 0.000 1.245 89 I HN 1.011 nan 8.210 nan 0.000 0.434 90 A N 6.989 129.623 122.820 -0.311 0.000 2.569 90 A HA 0.919 5.238 4.320 -0.000 0.000 0.290 90 A C -2.925 174.513 177.584 -0.244 0.000 1.136 90 A CA -1.840 50.107 52.037 -0.149 0.000 0.710 90 A CB 1.520 20.587 19.000 0.111 0.000 1.303 90 A HN 0.367 nan 8.150 nan 0.000 0.413 91 P HA 0.044 nan 4.420 nan 0.000 0.266 91 P C 0.544 177.757 177.300 -0.145 0.000 1.193 91 P CA 0.383 63.357 63.100 -0.210 0.000 0.770 91 P CB 0.401 31.984 31.700 -0.195 0.000 0.836 92 E N 1.702 121.828 120.200 -0.125 0.000 2.331 92 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 92 E C 0.347 176.895 176.600 -0.086 0.000 1.008 92 E CA 1.382 57.717 56.400 -0.109 0.000 0.843 92 E CB -0.558 29.084 29.700 -0.097 0.000 0.761 92 E HN 0.447 nan 8.360 nan 0.000 0.507 93 D N 0.500 120.860 120.400 -0.068 0.000 2.342 93 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 93 D C 0.189 176.464 176.300 -0.041 0.000 1.101 93 D CA -0.185 53.785 54.000 -0.050 0.000 0.837 93 D CB -0.013 40.767 40.800 -0.034 0.000 0.938 93 D HN -0.043 nan 8.370 nan 0.000 0.508 94 T N 0.718 115.245 114.554 -0.045 0.000 2.905 94 T HA 0.048 4.398 4.350 -0.000 0.000 0.299 94 T C -0.345 174.340 174.700 -0.025 0.000 1.024 94 T CA 0.342 62.428 62.100 -0.024 0.000 1.151 94 T CB 0.275 69.153 68.868 0.017 0.000 0.987 94 T HN 0.072 nan 8.240 nan 0.000 0.535 95 Q N 3.208 122.986 119.800 -0.037 0.000 2.456 95 Q HA 0.428 4.768 4.340 -0.000 0.000 0.283 95 Q C -0.161 175.793 176.000 -0.077 0.000 1.084 95 Q CA -0.806 54.969 55.803 -0.047 0.000 0.801 95 Q CB 1.965 30.679 28.738 -0.040 0.000 1.434 95 Q HN 0.711 nan 8.270 nan 0.000 0.419 96 I N 2.812 123.332 120.570 -0.083 0.000 2.683 96 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 96 I C -1.812 174.246 176.117 -0.099 0.000 1.175 96 I CA -1.253 59.978 61.300 -0.115 0.000 1.429 96 I CB -0.020 37.921 38.000 -0.098 0.000 1.371 96 I HN 0.180 nan 8.210 nan 0.000 0.569 97 P HA -0.046 nan 4.420 nan 0.000 0.261 97 P C -0.480 176.782 177.300 -0.062 0.000 1.173 97 P CA -0.051 62.998 63.100 -0.085 0.000 0.760 97 P CB 0.437 32.077 31.700 -0.101 0.000 0.783 98 A N 3.966 126.760 122.820 -0.044 0.000 2.537 98 A HA 0.407 4.727 4.320 -0.000 0.000 0.260 98 A C 1.478 179.044 177.584 -0.030 0.000 1.082 98 A CA 0.582 52.599 52.037 -0.033 0.000 0.765 98 A CB -1.265 17.721 19.000 -0.024 0.000 1.019 98 A HN 0.921 nan 8.150 nan 0.000 0.507 99 G N 1.995 110.777 108.800 -0.031 0.000 2.182 99 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.248 99 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.248 99 G C 0.458 175.341 174.900 -0.029 0.000 1.042 99 G CA 0.530 45.615 45.100 -0.026 0.000 0.775 99 G HN 1.797 nan 8.290 nan 0.000 0.501 100 S N -0.412 115.262 115.700 -0.043 0.000 2.552 100 S HA 0.341 4.811 4.470 -0.000 0.000 0.289 100 S C 1.820 176.396 174.600 -0.041 0.000 1.304 100 S CA 0.185 58.353 58.200 -0.053 0.000 1.063 100 S CB 0.045 63.197 63.200 -0.080 0.000 0.848 100 S HN 1.158 nan 8.310 nan 0.000 0.499 101 I N 2.796 123.349 120.570 -0.028 0.000 3.875 101 I HA 0.402 4.572 4.170 -0.000 0.000 0.329 101 I C 1.232 177.333 176.117 -0.026 0.000 1.295 101 I CA -0.074 61.216 61.300 -0.017 0.000 1.129 101 I CB -1.190 36.815 38.000 0.007 0.000 1.008 101 I HN 0.848 nan 8.210 nan 0.000 0.413 102 G N 2.118 110.889 108.800 -0.049 0.000 2.622 102 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.307 102 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.307 102 G C 0.813 175.690 174.900 -0.038 0.000 1.226 102 G CA 0.695 45.757 45.100 -0.064 0.000 0.997 102 G HN 1.373 nan 8.290 nan 0.000 0.551 103 G N -0.916 107.862 108.800 -0.036 0.000 2.627 103 G HA2 0.110 4.070 3.960 -0.000 0.000 0.312 103 G HA3 0.110 4.070 3.960 -0.000 0.000 0.312 103 G C 1.935 176.860 174.900 0.041 0.000 1.299 103 G CA 2.348 47.441 45.100 -0.011 0.000 0.989 103 G HN 2.455 nan 8.290 nan 0.000 0.547 104 G N -0.512 108.379 108.800 0.153 0.000 2.653 104 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 104 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 104 G C 1.761 176.730 174.900 0.115 0.000 1.138 104 G CA 2.213 47.482 45.100 0.281 0.000 0.782 104 G HN 1.842 nan 8.290 nan 0.000 0.535 105 T N -1.546 113.010 114.554 0.004 0.000 3.088 105 T HA 0.160 4.510 4.350 -0.000 0.000 0.259 105 T C 1.601 176.169 174.700 -0.220 0.000 1.122 105 T CA 0.388 62.381 62.100 -0.179 0.000 1.095 105 T CB -0.220 68.569 68.868 -0.132 0.000 0.930 105 T HN 0.418 nan 8.240 nan 0.000 0.508 106 L N 0.196 121.322 121.223 -0.160 0.000 4.367 106 L HA -0.258 4.082 4.340 -0.000 0.000 0.424 106 L C 1.524 178.212 176.870 -0.303 0.000 1.152 106 L CA 0.519 55.233 54.840 -0.209 0.000 0.974 106 L CB -2.292 39.652 42.059 -0.191 0.000 2.012 106 L HN 0.687 nan 8.230 nan 0.000 0.922 107 G N -1.079 107.550 108.800 -0.284 0.000 2.162 107 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 107 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 107 G C 0.517 175.143 174.900 -0.456 0.000 0.976 107 G CA 0.698 45.610 45.100 -0.314 0.000 0.655 107 G HN 1.046 nan 8.290 nan 0.000 0.533 108 V N -2.381 117.180 119.914 -0.587 0.000 3.604 108 V HA 0.658 4.778 4.120 -0.000 0.000 0.277 108 V C 0.900 176.597 176.094 -0.663 0.000 1.399 108 V CA 1.242 63.028 62.300 -0.857 0.000 1.034 108 V CB 0.320 31.247 31.823 -1.493 0.000 0.824 108 V HN 1.433 nan 8.190 nan 0.000 0.439 109 S N 1.017 116.471 115.700 -0.410 0.000 2.745 109 S HA 0.691 5.161 4.470 -0.000 0.000 0.306 109 S C -0.622 173.901 174.600 -0.130 0.000 1.137 109 S CA -0.037 58.042 58.200 -0.201 0.000 0.900 109 S CB 2.147 65.268 63.200 -0.132 0.000 1.176 109 S HN 0.537 nan 8.310 nan 0.000 0.520 110 D N -0.047 120.318 120.400 -0.058 0.000 2.478 110 D HA 0.326 4.966 4.640 -0.000 0.000 0.274 110 D C 1.164 177.471 176.300 0.012 0.000 1.234 110 D CA -0.355 53.631 54.000 -0.024 0.000 1.069 110 D CB -0.865 39.935 40.800 0.000 0.000 1.113 110 D HN 0.422 nan 8.370 nan 0.000 0.571 111 T N -0.796 113.787 114.554 0.049 0.000 2.759 111 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 111 T C 1.383 176.209 174.700 0.209 0.000 1.042 111 T CA 1.169 63.337 62.100 0.113 0.000 1.140 111 T CB -0.147 68.766 68.868 0.074 0.000 0.864 111 T HN 0.361 nan 8.240 nan 0.000 0.455 112 K N 0.488 120.982 120.400 0.156 0.000 2.432 112 K HA 0.191 4.511 4.320 -0.000 0.000 0.196 112 K C 1.635 178.384 176.600 0.248 0.000 1.038 112 K CA 0.716 57.127 56.287 0.206 0.000 0.986 112 K CB -0.004 32.563 32.500 0.111 0.000 0.782 112 K HN 0.494 nan 8.250 nan 0.000 0.485 113 G N 1.105 109.938 108.800 0.054 0.000 2.131 113 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 113 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 113 G C 0.119 174.986 174.900 -0.055 0.000 0.990 113 G CA 0.110 45.071 45.100 -0.233 0.000 0.671 113 G HN 0.556 nan 8.290 nan 0.000 0.521 114 A N -0.662 122.170 122.820 0.019 0.000 2.306 114 A HA 1.085 5.405 4.320 -0.000 0.000 0.330 114 A C 0.737 178.390 177.584 0.115 0.000 1.146 114 A CA 0.401 52.475 52.037 0.061 0.000 0.827 114 A CB 1.762 20.785 19.000 0.038 0.000 1.178 114 A HN 2.097 nan 8.150 nan 0.000 0.490 115 G N -0.828 108.088 108.800 0.193 0.000 2.430 115 G HA2 0.447 4.407 3.960 -0.000 0.000 0.300 115 G HA3 0.447 4.407 3.960 -0.000 0.000 0.300 115 G C -1.612 173.489 174.900 0.335 0.000 1.330 115 G CA -0.661 44.607 45.100 0.280 0.000 0.813 115 G HN 1.010 nan 8.290 nan 0.000 0.487 116 H N -0.099 119.125 119.070 0.257 0.000 2.691 116 H HA 0.628 5.184 4.556 -0.000 0.000 0.281 116 H C -0.751 174.748 175.328 0.285 0.000 1.121 116 H CA -0.856 55.283 56.048 0.153 0.000 1.254 116 H CB 0.299 30.107 29.762 0.077 0.000 1.390 116 H HN 0.635 nan 8.280 nan 0.000 0.491 117 F N 1.846 121.859 119.950 0.105 0.000 2.878 117 F HA 0.499 5.026 4.527 -0.000 0.000 0.322 117 F C -2.543 173.272 175.800 0.025 0.000 1.154 117 F CA -1.063 56.936 58.000 -0.002 0.000 0.896 117 F CB 0.490 39.474 39.000 -0.026 0.000 1.313 117 F HN 0.020 nan 8.300 nan 0.000 0.451 118 V N 0.886 120.825 119.914 0.041 0.000 2.760 118 V HA 0.969 5.089 4.120 -0.000 0.000 0.309 118 V C -0.124 176.066 176.094 0.159 0.000 1.077 118 V CA 0.057 62.345 62.300 -0.019 0.000 0.910 118 V CB 1.266 33.087 31.823 -0.003 0.000 1.008 118 V HN 1.487 nan 8.190 nan 0.000 0.424 119 G N 2.306 111.231 108.800 0.209 0.000 2.550 119 G HA2 0.627 4.587 3.960 -0.000 0.000 0.293 119 G HA3 0.627 4.587 3.960 -0.000 0.000 0.293 119 G C -2.093 173.006 174.900 0.332 0.000 1.402 119 G CA -0.489 44.778 45.100 0.279 0.000 0.784 119 G HN 0.575 nan 8.290 nan 0.000 0.482 120 V N 1.097 121.269 119.914 0.429 0.000 2.444 120 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 120 V C -0.189 176.206 176.094 0.503 0.000 1.022 120 V CA -0.697 61.898 62.300 0.490 0.000 0.850 120 V CB 1.105 33.327 31.823 0.664 0.000 0.992 120 V HN 0.952 nan 8.190 nan 0.000 0.426 121 E N 4.059 124.518 120.200 0.431 0.000 2.202 121 E HA 0.655 5.005 4.350 -0.000 0.000 0.272 121 E C -1.589 175.372 176.600 0.601 0.000 0.951 121 E CA -0.755 55.884 56.400 0.399 0.000 0.813 121 E CB 1.768 31.604 29.700 0.226 0.000 1.151 121 E HN 0.363 nan 8.360 nan 0.000 0.398 122 F N 1.573 121.471 119.950 -0.086 0.000 2.449 122 F HA 0.257 4.784 4.527 -0.000 0.000 0.344 122 F C -0.309 175.503 175.800 0.021 0.000 1.180 122 F CA -1.433 56.480 58.000 -0.145 0.000 1.209 122 F CB 0.443 39.287 39.000 -0.260 0.000 1.440 122 F HN 0.466 nan 8.300 nan 0.000 0.526 123 D N 1.271 121.703 120.400 0.054 0.000 2.317 123 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 123 D C 1.103 177.419 176.300 0.026 0.000 1.174 123 D CA 0.353 54.327 54.000 -0.043 0.000 0.866 123 D CB 1.398 42.008 40.800 -0.316 0.000 1.127 123 D HN 0.474 nan 8.370 nan 0.000 0.467 124 T N 1.020 115.685 114.554 0.186 0.000 3.134 124 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 124 T C 0.026 174.877 174.700 0.251 0.000 1.027 124 T CA -0.396 61.830 62.100 0.211 0.000 0.913 124 T CB -0.240 68.763 68.868 0.225 0.000 1.046 124 T HN 0.339 nan 8.240 nan 0.000 0.553 125 Y N 0.937 121.324 120.300 0.144 0.000 2.441 125 Y HA 0.552 5.101 4.550 -0.000 0.000 0.334 125 Y C -0.687 175.333 175.900 0.200 0.000 1.061 125 Y CA -1.222 56.968 58.100 0.151 0.000 1.032 125 Y CB 2.231 40.768 38.460 0.127 0.000 1.266 125 Y HN 0.030 nan 8.280 nan 0.000 0.441 126 S N 4.816 120.220 115.700 -0.494 0.000 2.416 126 S HA 0.283 4.753 4.470 -0.000 0.000 0.302 126 S C -1.006 173.501 174.600 -0.154 0.000 1.120 126 S CA -0.427 57.649 58.200 -0.207 0.000 1.067 126 S CB -0.923 62.161 63.200 -0.193 0.000 1.057 126 S HN 0.679 nan 8.310 nan 0.000 0.518 127 N N 2.989 121.776 118.700 0.145 0.000 2.500 127 N HA 0.148 4.888 4.740 -0.000 0.000 0.236 127 N C 1.132 176.659 175.510 0.028 0.000 1.022 127 N CA -0.341 52.805 53.050 0.159 0.000 0.935 127 N CB 1.382 40.017 38.487 0.248 0.000 1.147 127 N HN 0.591 nan 8.380 nan 0.000 0.512 128 S N 1.496 117.185 115.700 -0.018 0.000 2.419 128 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 128 S C 1.574 176.127 174.600 -0.078 0.000 1.019 128 S CA 0.860 59.039 58.200 -0.035 0.000 0.982 128 S CB -0.208 62.974 63.200 -0.030 0.000 0.789 128 S HN 0.717 nan 8.310 nan 0.000 0.490 129 E N 0.607 120.684 120.200 -0.206 0.000 2.338 129 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 129 E C 0.353 176.785 176.600 -0.280 0.000 1.007 129 E CA 0.905 57.116 56.400 -0.315 0.000 0.849 129 E CB -0.464 28.934 29.700 -0.504 0.000 0.774 129 E HN 0.738 nan 8.360 nan 0.000 0.506 130 Y N 1.034 121.371 120.300 0.063 0.000 2.636 130 Y HA 0.296 4.846 4.550 -0.000 0.000 0.260 130 Y C 0.035 175.966 175.900 0.051 0.000 1.177 130 Y CA -1.232 56.906 58.100 0.065 0.000 1.209 130 Y CB -0.211 38.303 38.460 0.090 0.000 1.166 130 Y HN -0.092 nan 8.280 nan 0.000 0.531 131 N N 0.859 119.630 118.700 0.118 0.000 2.721 131 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 131 N C -0.934 174.603 175.510 0.045 0.000 1.072 131 N CA 0.996 54.085 53.050 0.064 0.000 0.710 131 N CB -0.896 37.626 38.487 0.059 0.000 0.993 131 N HN 0.364 nan 8.380 nan 0.000 0.547 132 D N 0.694 121.131 120.400 0.063 0.000 2.414 132 D HA 0.214 4.854 4.640 -0.000 0.000 0.242 132 D C -1.773 174.459 176.300 -0.113 0.000 1.129 132 D CA -0.769 53.233 54.000 0.003 0.000 0.885 132 D CB 0.530 41.406 40.800 0.127 0.000 1.198 132 D HN 0.128 nan 8.370 nan 0.000 0.437 133 P HA 0.100 nan 4.420 nan 0.000 0.272 133 P C -1.861 175.377 177.300 -0.103 0.000 1.230 133 P CA -0.868 62.101 63.100 -0.219 0.000 0.788 133 P CB 0.255 31.747 31.700 -0.346 0.000 0.949 134 P HA -0.050 nan 4.420 nan 0.000 0.237 134 P C 0.114 177.423 177.300 0.015 0.000 1.178 134 P CA 1.087 64.175 63.100 -0.021 0.000 0.766 134 P CB -0.011 31.678 31.700 -0.019 0.000 0.876 135 T N -3.961 110.634 114.554 0.068 0.000 2.883 135 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 135 T C -0.275 174.597 174.700 0.288 0.000 1.041 135 T CA -0.846 61.327 62.100 0.122 0.000 1.007 135 T CB 0.835 69.764 68.868 0.102 0.000 1.220 135 T HN -0.294 nan 8.240 nan 0.000 0.552 136 D N 1.652 122.189 120.400 0.228 0.000 2.378 136 D HA 0.341 4.981 4.640 -0.000 0.000 0.238 136 D C 0.288 176.846 176.300 0.431 0.000 1.180 136 D CA 0.681 54.841 54.000 0.266 0.000 0.895 136 D CB 0.172 41.045 40.800 0.121 0.000 1.192 136 D HN 0.840 nan 8.370 nan 0.000 0.438 137 H N -3.036 116.265 119.070 0.384 0.000 2.987 137 H HA 0.420 4.976 4.556 -0.000 0.000 0.316 137 H C -1.650 173.784 175.328 0.176 0.000 1.380 137 H CA -0.911 55.315 56.048 0.297 0.000 1.160 137 H CB -0.141 29.725 29.762 0.173 0.000 1.865 137 H HN 0.089 nan 8.280 nan 0.000 0.521 138 V N 0.635 120.585 119.914 0.060 0.000 2.483 138 V HA 0.719 4.839 4.120 -0.000 0.000 0.295 138 V C 0.585 176.722 176.094 0.071 0.000 1.035 138 V CA 0.179 62.361 62.300 -0.196 0.000 0.896 138 V CB 1.421 32.948 31.823 -0.492 0.000 0.986 138 V HN 1.047 nan 8.190 nan 0.000 0.447 139 G N 3.622 112.502 108.800 0.133 0.000 2.660 139 G HA2 0.697 4.656 3.960 -0.000 0.000 0.294 139 G HA3 0.697 4.656 3.960 -0.000 0.000 0.294 139 G C -1.356 173.654 174.900 0.184 0.000 1.369 139 G CA -0.647 44.564 45.100 0.185 0.000 0.912 139 G HN 0.499 nan 8.290 nan 0.000 0.479 140 I N 1.924 122.587 120.570 0.154 0.000 2.330 140 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 140 I C -0.997 175.193 176.117 0.122 0.000 1.001 140 I CA -0.614 60.781 61.300 0.157 0.000 1.193 140 I CB 1.568 39.648 38.000 0.132 0.000 1.345 140 I HN 0.280 nan 8.210 nan 0.000 0.461 141 D N 6.369 126.844 120.400 0.125 0.000 2.217 141 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 141 D C -0.386 175.842 176.300 -0.121 0.000 1.054 141 D CA -0.236 53.787 54.000 0.038 0.000 0.838 141 D CB 2.953 43.842 40.800 0.148 0.000 1.162 141 D HN 0.073 nan 8.370 nan 0.000 0.472 142 V N 3.828 123.624 119.914 -0.197 0.000 2.340 142 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 142 V C 0.138 176.012 176.094 -0.368 0.000 1.017 142 V CA -0.824 61.325 62.300 -0.252 0.000 0.820 142 V CB 0.585 32.347 31.823 -0.102 0.000 1.028 142 V HN 0.547 nan 8.190 nan 0.000 0.436 143 N N 1.848 120.124 118.700 -0.706 0.000 2.741 143 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 143 N C -0.033 175.257 175.510 -0.367 0.000 1.115 143 N CA 1.591 54.297 53.050 -0.573 0.000 0.724 143 N CB -0.685 37.675 38.487 -0.213 0.000 1.090 143 N HN 0.851 nan 8.380 nan 0.000 0.558 144 S N -1.716 113.739 115.700 -0.409 0.000 2.586 144 S HA 0.368 4.838 4.470 -0.000 0.000 0.277 144 S C 0.383 175.025 174.600 0.069 0.000 1.131 144 S CA -0.177 58.002 58.200 -0.035 0.000 0.848 144 S CB 0.958 64.135 63.200 -0.038 0.000 1.091 144 S HN 0.333 nan 8.310 nan 0.000 0.453 145 V N 0.110 120.055 119.914 0.051 0.000 3.633 145 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 145 V C 0.465 176.585 176.094 0.044 0.000 1.305 145 V CA 0.674 62.984 62.300 0.016 0.000 1.153 145 V CB -0.321 31.387 31.823 -0.191 0.000 0.950 145 V HN 0.723 nan 8.190 nan 0.000 0.432 146 D N 1.997 122.431 120.400 0.058 0.000 2.500 146 D HA 0.214 4.854 4.640 -0.000 0.000 0.219 146 D C 0.255 176.600 176.300 0.074 0.000 1.137 146 D CA 0.184 54.246 54.000 0.104 0.000 0.946 146 D CB 0.507 41.368 40.800 0.103 0.000 1.022 146 D HN 0.408 nan 8.370 nan 0.000 0.518 147 S N 1.499 117.257 115.700 0.096 0.000 2.599 147 S HA -0.051 4.419 4.470 -0.000 0.000 0.303 147 S C 1.840 176.475 174.600 0.058 0.000 1.267 147 S CA -0.601 57.652 58.200 0.089 0.000 1.055 147 S CB 1.502 64.778 63.200 0.126 0.000 0.790 147 S HN 0.348 nan 8.310 nan 0.000 0.500 148 V N 2.697 122.640 119.914 0.048 0.000 2.453 148 V HA 0.007 4.127 4.120 -0.000 0.000 0.247 148 V C 0.995 177.113 176.094 0.041 0.000 1.048 148 V CA 1.563 63.884 62.300 0.035 0.000 1.049 148 V CB -0.383 31.458 31.823 0.030 0.000 0.672 148 V HN 0.799 nan 8.190 nan 0.000 0.457 149 K N -0.056 120.378 120.400 0.057 0.000 2.557 149 K HA 0.444 4.764 4.320 -0.000 0.000 0.257 149 K C -1.051 175.592 176.600 0.073 0.000 0.933 149 K CA -0.287 56.032 56.287 0.054 0.000 0.820 149 K CB 2.219 34.750 32.500 0.052 0.000 1.330 149 K HN 0.235 nan 8.250 nan 0.000 0.432 150 T N -1.020 113.572 114.554 0.063 0.000 2.901 150 T HA 0.649 4.999 4.350 -0.000 0.000 0.293 150 T C -1.297 173.449 174.700 0.077 0.000 1.084 150 T CA -0.819 61.335 62.100 0.090 0.000 1.008 150 T CB 1.815 70.719 68.868 0.061 0.000 1.170 150 T HN 0.296 nan 8.240 nan 0.000 0.509 151 V N 2.029 122.007 119.914 0.107 0.000 2.760 151 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 151 V C -2.800 173.395 176.094 0.167 0.000 1.077 151 V CA -2.467 59.891 62.300 0.097 0.000 0.910 151 V CB 2.310 34.168 31.823 0.059 0.000 1.008 151 V HN 0.881 nan 8.190 nan 0.000 0.424 152 P HA 0.239 nan 4.420 nan 0.000 0.269 152 P C -1.454 176.028 177.300 0.302 0.000 1.209 152 P CA 0.369 63.597 63.100 0.214 0.000 0.776 152 P CB 0.385 32.166 31.700 0.134 0.000 0.876 153 W N 2.764 124.108 121.300 0.074 0.000 3.003 153 W HA 0.543 5.203 4.660 -0.000 0.000 0.362 153 W C -1.857 174.694 176.519 0.053 0.000 1.213 153 W CA -0.487 56.883 57.345 0.043 0.000 1.157 153 W CB 1.316 30.785 29.460 0.015 0.000 1.493 153 W HN 0.241 nan 8.180 nan 0.000 0.589 154 N N 1.615 119.867 118.700 -0.747 0.000 2.533 154 N HA 0.318 5.058 4.740 -0.000 0.000 0.289 154 N C -1.963 172.861 175.510 -1.143 0.000 1.103 154 N CA -0.276 52.373 53.050 -0.668 0.000 0.877 154 N CB 2.056 40.344 38.487 -0.332 0.000 1.419 154 N HN 0.342 nan 8.380 nan 0.000 0.517 155 S N 2.717 117.870 115.700 -0.912 0.000 2.465 155 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 155 S C -0.599 173.812 174.600 -0.315 0.000 1.201 155 S CA -0.442 57.323 58.200 -0.725 0.000 1.053 155 S CB 0.056 63.051 63.200 -0.341 0.000 0.953 155 S HN 0.337 nan 8.310 nan 0.000 0.488 156 V N 5.336 125.117 119.914 -0.221 0.000 2.370 156 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 156 V C 0.635 176.708 176.094 -0.034 0.000 1.023 156 V CA -0.767 61.468 62.300 -0.108 0.000 0.857 156 V CB 1.335 33.103 31.823 -0.091 0.000 0.985 156 V HN 0.919 nan 8.190 nan 0.000 0.443 157 S N 4.143 119.830 115.700 -0.020 0.000 2.575 157 S HA 0.337 4.807 4.470 -0.000 0.000 0.295 157 S C 1.423 176.030 174.600 0.012 0.000 1.267 157 S CA 0.966 59.169 58.200 0.005 0.000 1.074 157 S CB -0.130 63.071 63.200 0.001 0.000 0.829 157 S HN 1.893 nan 8.310 nan 0.000 0.497 158 G N 2.905 111.722 108.800 0.028 0.000 2.184 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.264 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.264 158 G C 0.190 175.105 174.900 0.027 0.000 0.975 158 G CA 0.202 45.319 45.100 0.028 0.000 0.642 158 G HN 1.403 nan 8.290 nan 0.000 0.536 159 A N -0.184 122.652 122.820 0.026 0.000 2.309 159 A HA 0.740 5.059 4.320 -0.000 0.000 0.298 159 A C 0.353 177.944 177.584 0.012 0.000 1.165 159 A CA -0.107 51.938 52.037 0.014 0.000 0.821 159 A CB 1.448 20.449 19.000 0.001 0.000 1.102 159 A HN 1.056 nan 8.150 nan 0.000 0.500 160 V N 3.738 123.648 119.914 -0.007 0.000 2.432 160 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 160 V C 0.065 176.103 176.094 -0.094 0.000 1.046 160 V CA -0.144 62.133 62.300 -0.039 0.000 0.945 160 V CB 0.930 32.746 31.823 -0.011 0.000 0.992 160 V HN 0.599 nan 8.190 nan 0.000 0.471 161 V N 6.004 125.764 119.914 -0.256 0.000 2.483 161 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 161 V C 0.019 175.923 176.094 -0.317 0.000 1.035 161 V CA -0.942 61.177 62.300 -0.301 0.000 0.896 161 V CB 1.816 33.351 31.823 -0.480 0.000 0.986 161 V HN 0.815 nan 8.190 nan 0.000 0.447 162 K N 2.917 123.228 120.400 -0.149 0.000 2.270 162 K HA 0.815 5.135 4.320 -0.000 0.000 0.255 162 K C -1.421 175.103 176.600 -0.128 0.000 0.936 162 K CA -0.622 55.595 56.287 -0.117 0.000 0.809 162 K CB 2.384 34.845 32.500 -0.064 0.000 1.131 162 K HN 0.439 nan 8.250 nan 0.000 0.427 163 V N 1.493 121.256 119.914 -0.252 0.000 2.823 163 V HA 0.485 4.604 4.120 -0.000 0.000 0.312 163 V C -0.634 175.242 176.094 -0.363 0.000 1.072 163 V CA -0.765 61.343 62.300 -0.319 0.000 0.937 163 V CB 2.307 33.835 31.823 -0.491 0.000 1.013 163 V HN 0.803 nan 8.190 nan 0.000 0.430 164 T N 2.810 117.246 114.554 -0.196 0.000 2.881 164 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 164 T C -0.858 173.814 174.700 -0.047 0.000 1.000 164 T CA -0.428 61.602 62.100 -0.118 0.000 0.978 164 T CB 1.767 70.594 68.868 -0.068 0.000 0.997 164 T HN 0.399 nan 8.240 nan 0.000 0.443 165 V N 4.399 124.321 119.914 0.014 0.000 2.656 165 V HA 0.637 4.757 4.120 -0.000 0.000 0.307 165 V C -0.628 175.517 176.094 0.084 0.000 1.051 165 V CA -0.834 61.530 62.300 0.106 0.000 0.893 165 V CB 1.879 33.856 31.823 0.257 0.000 0.999 165 V HN 0.799 nan 8.190 nan 0.000 0.426 166 I N 4.089 124.669 120.570 0.017 0.000 2.533 166 I HA 0.438 4.607 4.170 -0.000 0.000 0.290 166 I C -1.637 174.379 176.117 -0.168 0.000 1.056 166 I CA -0.744 60.503 61.300 -0.088 0.000 1.057 166 I CB 2.224 40.176 38.000 -0.081 0.000 1.240 166 I HN 0.662 nan 8.210 nan 0.000 0.423 167 Y N 5.008 124.980 120.300 -0.546 0.000 2.326 167 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 167 Y C -0.810 174.893 175.900 -0.330 0.000 0.962 167 Y CA -0.764 57.012 58.100 -0.541 0.000 1.167 167 Y CB 1.424 39.236 38.460 -1.081 0.000 1.148 167 Y HN 0.562 nan 8.280 nan 0.000 0.463 168 D N 3.369 123.356 120.400 -0.687 0.000 2.359 168 D HA 0.175 4.815 4.640 -0.000 0.000 0.230 168 D C 0.883 176.837 176.300 -0.577 0.000 1.118 168 D CA 0.177 53.904 54.000 -0.455 0.000 0.844 168 D CB 1.339 41.961 40.800 -0.296 0.000 1.059 168 D HN 0.605 nan 8.370 nan 0.000 0.493 169 S N 2.314 117.851 115.700 -0.271 0.000 2.365 169 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 169 S C 1.829 176.369 174.600 -0.101 0.000 1.039 169 S CA 1.535 59.687 58.200 -0.081 0.000 1.033 169 S CB -0.704 62.549 63.200 0.088 0.000 0.887 169 S HN 0.491 nan 8.310 nan 0.000 0.447 170 S N 2.521 118.163 115.700 -0.097 0.000 2.353 170 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 170 S C 2.256 176.800 174.600 -0.093 0.000 1.035 170 S CA 1.734 59.891 58.200 -0.072 0.000 1.025 170 S CB -1.697 61.468 63.200 -0.059 0.000 0.902 170 S HN 0.910 nan 8.310 nan 0.000 0.440 171 T N -0.966 113.505 114.554 -0.138 0.000 3.088 171 T HA 0.231 4.581 4.350 -0.000 0.000 0.259 171 T C 0.477 175.082 174.700 -0.159 0.000 1.122 171 T CA 0.294 62.318 62.100 -0.128 0.000 1.095 171 T CB -0.651 68.143 68.868 -0.123 0.000 0.930 171 T HN 0.444 nan 8.240 nan 0.000 0.508 172 K N 1.167 121.408 120.400 -0.265 0.000 3.071 172 K HA -0.124 4.196 4.320 -0.000 0.000 0.265 172 K C -0.720 175.706 176.600 -0.290 0.000 1.060 172 K CA 0.670 56.782 56.287 -0.291 0.000 0.767 172 K CB -2.411 30.081 32.500 -0.014 0.000 1.241 172 K HN 0.469 nan 8.250 nan 0.000 0.486 173 T N 1.174 115.481 114.554 -0.412 0.000 2.767 173 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 173 T C -0.354 174.223 174.700 -0.206 0.000 0.973 173 T CA -0.721 61.251 62.100 -0.212 0.000 0.996 173 T CB 1.290 70.066 68.868 -0.154 0.000 0.927 173 T HN 0.204 nan 8.240 nan 0.000 0.456 174 L N 4.388 125.638 121.223 0.046 0.000 2.280 174 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 174 L C -0.284 176.644 176.870 0.096 0.000 1.023 174 L CA -0.083 54.860 54.840 0.171 0.000 0.819 174 L CB 0.791 43.049 42.059 0.331 0.000 1.212 174 L HN 0.671 nan 8.230 nan 0.000 0.420 175 S N 4.020 119.753 115.700 0.055 0.000 2.500 175 S HA 0.856 5.326 4.470 -0.000 0.000 0.301 175 S C -0.674 173.963 174.600 0.061 0.000 1.092 175 S CA -0.835 57.390 58.200 0.042 0.000 1.030 175 S CB 1.834 65.032 63.200 -0.002 0.000 1.031 175 S HN 0.354 nan 8.310 nan 0.000 0.483 176 V N 1.366 121.314 119.914 0.057 0.000 2.555 176 V HA 0.850 4.970 4.120 -0.000 0.000 0.302 176 V C -0.169 175.922 176.094 -0.005 0.000 1.038 176 V CA -0.743 61.587 62.300 0.049 0.000 0.887 176 V CB 1.560 33.430 31.823 0.078 0.000 0.991 176 V HN 1.156 nan 8.190 nan 0.000 0.434 177 A N 4.364 127.170 122.820 -0.024 0.000 2.340 177 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 177 A C -0.917 176.632 177.584 -0.059 0.000 1.195 177 A CA -0.479 51.535 52.037 -0.037 0.000 0.769 177 A CB 1.316 20.298 19.000 -0.030 0.000 1.163 177 A HN 0.664 nan 8.150 nan 0.000 0.472 178 V N 2.591 122.463 119.914 -0.070 0.000 2.370 178 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 178 V C 0.204 176.301 176.094 0.005 0.000 1.023 178 V CA -0.260 61.998 62.300 -0.071 0.000 0.857 178 V CB 1.458 33.159 31.823 -0.203 0.000 0.985 178 V HN 0.830 nan 8.190 nan 0.000 0.443 179 T N 5.247 119.807 114.554 0.010 0.000 2.832 179 T HA 0.279 4.629 4.350 -0.000 0.000 0.313 179 T C 0.411 175.148 174.700 0.061 0.000 1.035 179 T CA -0.369 61.748 62.100 0.029 0.000 0.950 179 T CB -0.126 68.742 68.868 -0.000 0.000 0.984 179 T HN 0.583 nan 8.240 nan 0.000 0.486 180 N N 2.041 120.806 118.700 0.109 0.000 2.263 180 N HA -0.004 4.736 4.740 -0.000 0.000 0.239 180 N C 1.266 176.805 175.510 0.048 0.000 1.317 180 N CA -0.214 52.906 53.050 0.117 0.000 0.909 180 N CB 0.542 39.101 38.487 0.119 0.000 1.171 180 N HN 0.563 nan 8.380 nan 0.000 0.492 181 D N -0.178 120.239 120.400 0.028 0.000 2.144 181 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 181 D C 1.112 177.415 176.300 0.006 0.000 0.978 181 D CA 1.198 55.203 54.000 0.008 0.000 0.833 181 D CB -0.165 40.633 40.800 -0.003 0.000 0.961 181 D HN 0.714 nan 8.370 nan 0.000 0.470 182 N N -1.579 117.124 118.700 0.006 0.000 2.434 182 N HA 0.093 4.833 4.740 -0.000 0.000 0.196 182 N C 1.307 176.823 175.510 0.010 0.000 1.183 182 N CA 0.687 53.739 53.050 0.004 0.000 0.849 182 N CB 0.490 38.976 38.487 -0.001 0.000 0.992 182 N HN 0.178 nan 8.380 nan 0.000 0.460 183 G N -0.136 108.673 108.800 0.015 0.000 2.241 183 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 183 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 183 G C -0.585 174.327 174.900 0.021 0.000 0.998 183 G CA 0.189 45.297 45.100 0.015 0.000 0.621 183 G HN 0.471 nan 8.290 nan 0.000 0.519 184 D N 1.297 121.714 120.400 0.028 0.000 2.389 184 D HA 0.513 5.152 4.640 -0.000 0.000 0.247 184 D C 1.151 177.482 176.300 0.052 0.000 1.128 184 D CA 0.235 54.257 54.000 0.037 0.000 0.884 184 D CB 1.021 41.846 40.800 0.041 0.000 1.194 184 D HN 0.809 nan 8.370 nan 0.000 0.441 185 I N -1.669 118.927 120.570 0.043 0.000 2.498 185 I HA 0.566 4.736 4.170 -0.000 0.000 0.301 185 I C -0.279 175.869 176.117 0.052 0.000 0.984 185 I CA -0.525 60.801 61.300 0.042 0.000 1.204 185 I CB 1.885 39.896 38.000 0.019 0.000 1.362 185 I HN -0.027 nan 8.210 nan 0.000 0.471 186 T N 3.179 117.762 114.554 0.048 0.000 2.841 186 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 186 T C -0.221 174.472 174.700 -0.012 0.000 1.000 186 T CA -0.567 61.557 62.100 0.041 0.000 0.977 186 T CB 1.762 70.677 68.868 0.078 0.000 0.979 186 T HN 0.915 nan 8.240 nan 0.000 0.446 187 T N 0.243 114.793 114.554 -0.006 0.000 2.906 187 T HA 0.848 5.197 4.350 -0.000 0.000 0.295 187 T C -0.862 173.834 174.700 -0.007 0.000 1.075 187 T CA -0.875 61.216 62.100 -0.015 0.000 1.005 187 T CB 1.677 70.542 68.868 -0.004 0.000 1.136 187 T HN 0.688 nan 8.240 nan 0.000 0.498 188 I N 0.444 121.012 120.570 -0.002 0.000 2.787 188 I HA 0.708 4.878 4.170 -0.000 0.000 0.294 188 I C -1.784 174.353 176.117 0.033 0.000 1.365 188 I CA -0.857 60.453 61.300 0.017 0.000 1.029 188 I CB 1.713 39.723 38.000 0.017 0.000 1.313 188 I HN 1.220 nan 8.210 nan 0.000 0.431 189 A N 5.174 128.015 122.820 0.036 0.000 2.539 189 A HA 0.873 5.193 4.320 -0.000 0.000 0.296 189 A C -1.508 176.104 177.584 0.045 0.000 1.073 189 A CA -0.437 51.624 52.037 0.040 0.000 0.700 189 A CB 2.094 21.104 19.000 0.016 0.000 1.296 189 A HN 0.628 nan 8.150 nan 0.000 0.405 190 Q N 0.404 120.239 119.800 0.058 0.000 2.386 190 Q HA 0.512 4.852 4.340 -0.000 0.000 0.274 190 Q C -2.111 173.927 176.000 0.064 0.000 1.011 190 Q CA -0.409 55.429 55.803 0.059 0.000 0.867 190 Q CB 2.033 30.817 28.738 0.076 0.000 1.409 190 Q HN 0.794 nan 8.270 nan 0.000 0.395 191 V N 3.696 123.637 119.914 0.045 0.000 2.455 191 V HA 0.541 4.661 4.120 -0.000 0.000 0.273 191 V C -0.539 175.603 176.094 0.081 0.000 1.045 191 V CA -0.205 62.121 62.300 0.044 0.000 0.976 191 V CB 1.073 32.904 31.823 0.014 0.000 0.993 191 V HN 0.613 nan 8.190 nan 0.000 0.475 192 V N 4.110 124.113 119.914 0.148 0.000 2.577 192 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 192 V C -0.482 175.737 176.094 0.208 0.000 1.042 192 V CA -0.767 61.630 62.300 0.162 0.000 0.872 192 V CB 2.137 34.072 31.823 0.187 0.000 0.998 192 V HN 0.799 nan 8.190 nan 0.000 0.423 193 D N 4.054 124.521 120.400 0.111 0.000 2.468 193 D HA 0.312 4.952 4.640 -0.000 0.000 0.218 193 D C 1.150 177.479 176.300 0.048 0.000 1.155 193 D CA -0.075 53.977 54.000 0.087 0.000 0.924 193 D CB 1.044 41.850 40.800 0.011 0.000 1.029 193 D HN 0.451 nan 8.370 nan 0.000 0.515 194 L N 2.897 124.168 121.223 0.080 0.000 2.079 194 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 194 L C 2.375 179.232 176.870 -0.021 0.000 1.081 194 L CA 1.013 55.870 54.840 0.028 0.000 0.752 194 L CB -0.270 41.790 42.059 0.001 0.000 0.896 194 L HN 0.388 nan 8.230 nan 0.000 0.433 195 K N 0.350 120.623 120.400 -0.212 0.000 2.147 195 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 195 K C 1.946 178.250 176.600 -0.494 0.000 1.049 195 K CA 1.333 57.158 56.287 -0.770 0.000 0.936 195 K CB 0.046 32.008 32.500 -0.897 0.000 0.722 195 K HN 0.301 nan 8.250 nan 0.000 0.446 196 A N 0.359 123.044 122.820 -0.225 0.000 2.081 196 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 196 A C 1.548 179.120 177.584 -0.020 0.000 1.158 196 A CA 0.551 52.514 52.037 -0.123 0.000 0.724 196 A CB 0.130 19.073 19.000 -0.094 0.000 0.826 196 A HN 0.089 nan 8.150 nan 0.000 0.463 197 K N -0.856 119.557 120.400 0.021 0.000 2.335 197 K HA 0.386 4.705 4.320 -0.000 0.000 0.195 197 K C 0.096 176.833 176.600 0.228 0.000 1.058 197 K CA 0.368 56.706 56.287 0.086 0.000 0.988 197 K CB 0.133 32.662 32.500 0.048 0.000 0.880 197 K HN 0.411 nan 8.250 nan 0.000 0.513 198 L N 1.995 123.343 121.223 0.210 0.000 2.333 198 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 198 L C -2.343 174.762 176.870 0.392 0.000 1.014 198 L CA -2.264 52.714 54.840 0.230 0.000 0.820 198 L CB 2.283 44.394 42.059 0.087 0.000 1.352 198 L HN -0.134 nan 8.230 nan 0.000 0.421 199 P HA 0.128 nan 4.420 nan 0.000 0.277 199 P C -0.101 177.187 177.300 -0.019 0.000 1.276 199 P CA -0.294 62.929 63.100 0.205 0.000 0.788 199 P CB 0.904 32.632 31.700 0.047 0.000 1.114 200 E N -0.399 119.495 120.200 -0.511 0.000 2.110 200 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 200 E C 0.369 176.714 176.600 -0.425 0.000 0.988 200 E CA 1.184 56.998 56.400 -0.977 0.000 0.804 200 E CB -0.012 29.132 29.700 -0.927 0.000 0.745 200 E HN 0.331 nan 8.360 nan 0.000 0.458 201 R N 0.433 120.782 120.500 -0.251 0.000 2.343 201 R HA 0.291 4.631 4.340 -0.000 0.000 0.320 201 R C -0.569 175.652 176.300 -0.132 0.000 0.956 201 R CA -0.446 55.564 56.100 -0.150 0.000 0.836 201 R CB 1.865 32.089 30.300 -0.126 0.000 1.151 201 R HN -0.076 nan 8.270 nan 0.000 0.450 202 V N -1.192 118.644 119.914 -0.131 0.000 3.164 202 V HA 0.666 4.786 4.120 -0.000 0.000 0.313 202 V C -0.691 175.273 176.094 -0.217 0.000 1.188 202 V CA -1.113 61.058 62.300 -0.215 0.000 1.058 202 V CB 2.375 34.000 31.823 -0.330 0.000 1.110 202 V HN 0.575 nan 8.190 nan 0.000 0.453 203 K N 0.662 120.866 120.400 -0.327 0.000 2.427 203 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 203 K C -1.894 174.397 176.600 -0.515 0.000 0.931 203 K CA -0.298 55.830 56.287 -0.266 0.000 0.793 203 K CB 2.242 34.619 32.500 -0.205 0.000 1.211 203 K HN 0.599 nan 8.250 nan 0.000 0.426 204 F N 0.413 120.165 119.950 -0.330 0.000 2.432 204 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 204 F C 1.041 176.511 175.800 -0.549 0.000 1.076 204 F CA 0.097 57.802 58.000 -0.491 0.000 1.018 204 F CB 2.075 40.934 39.000 -0.235 0.000 1.201 204 F HN 0.672 nan 8.300 nan 0.000 0.489 205 G N 0.823 109.054 108.800 -0.948 0.000 2.340 205 G HA2 0.509 4.468 3.960 -0.000 0.000 0.299 205 G HA3 0.509 4.468 3.960 -0.000 0.000 0.299 205 G C -2.215 171.867 174.900 -1.363 0.000 1.291 205 G CA -0.831 43.626 45.100 -1.072 0.000 0.841 205 G HN 0.286 nan 8.290 nan 0.000 0.500 206 F N -0.059 119.634 119.950 -0.428 0.000 2.579 206 F HA 0.868 5.395 4.527 -0.000 0.000 0.324 206 F C 0.534 176.342 175.800 0.014 0.000 1.058 206 F CA -0.794 57.067 58.000 -0.232 0.000 0.944 206 F CB 2.660 41.410 39.000 -0.416 0.000 1.245 206 F HN 0.557 nan 8.300 nan 0.000 0.477 207 S N 0.837 116.615 115.700 0.130 0.000 2.536 207 S HA 0.916 5.386 4.470 -0.000 0.000 0.271 207 S C -1.495 172.980 174.600 -0.207 0.000 1.134 207 S CA -0.260 57.897 58.200 -0.073 0.000 0.897 207 S CB 1.408 64.438 63.200 -0.283 0.000 1.094 207 S HN 1.119 nan 8.310 nan 0.000 0.473 208 A N 2.012 124.670 122.820 -0.270 0.000 2.594 208 A HA 0.985 5.305 4.320 -0.000 0.000 0.291 208 A C -0.573 176.789 177.584 -0.370 0.000 1.105 208 A CA -0.279 51.494 52.037 -0.440 0.000 0.694 208 A CB 1.455 20.043 19.000 -0.687 0.000 1.291 208 A HN 1.853 nan 8.150 nan 0.000 0.410 209 S N -1.059 114.406 115.700 -0.392 0.000 2.643 209 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 209 S C -0.215 174.328 174.600 -0.095 0.000 1.166 209 S CA -0.161 57.917 58.200 -0.202 0.000 0.815 209 S CB 1.056 64.161 63.200 -0.159 0.000 1.139 209 S HN 2.346 nan 8.310 nan 0.000 0.472 210 G N -0.089 108.678 108.800 -0.055 0.000 2.788 210 G HA2 0.779 4.739 3.960 -0.000 0.000 0.293 210 G HA3 0.779 4.739 3.960 -0.000 0.000 0.293 210 G C -0.478 174.385 174.900 -0.062 0.000 1.392 210 G CA -0.101 44.981 45.100 -0.030 0.000 0.810 210 G HN 1.543 nan 8.290 nan 0.000 0.508 211 S N -1.498 114.157 115.700 -0.076 0.000 3.379 211 S HA 0.511 4.981 4.470 -0.000 0.000 0.273 211 S C 1.312 175.875 174.600 -0.062 0.000 1.027 211 S CA -0.212 57.947 58.200 -0.069 0.000 1.098 211 S CB 0.554 63.704 63.200 -0.083 0.000 1.317 211 S HN 0.641 nan 8.310 nan 0.000 0.715 212 L N 0.259 121.463 121.223 -0.032 0.000 2.102 212 L HA 0.319 4.659 4.340 -0.000 0.000 0.202 212 L C 2.193 179.105 176.870 0.070 0.000 1.076 212 L CA 1.519 56.362 54.840 0.005 0.000 0.761 212 L CB -0.809 41.261 42.059 0.019 0.000 0.921 212 L HN 0.872 nan 8.230 nan 0.000 0.444 213 G N -1.131 107.712 108.800 0.072 0.000 2.662 213 G HA2 0.079 4.039 3.960 -0.000 0.000 0.212 213 G HA3 0.079 4.039 3.960 -0.000 0.000 0.212 213 G C 0.700 175.707 174.900 0.179 0.000 1.141 213 G CA 0.434 45.635 45.100 0.167 0.000 0.797 213 G HN 0.436 nan 8.290 nan 0.000 0.531 214 G N 0.384 109.194 108.800 0.018 0.000 2.347 214 G HA2 0.630 4.590 3.960 -0.000 0.000 0.314 214 G HA3 0.630 4.590 3.960 -0.000 0.000 0.314 214 G C -0.552 174.311 174.900 -0.062 0.000 1.126 214 G CA -0.628 44.462 45.100 -0.017 0.000 0.929 214 G HN 0.248 nan 8.290 nan 0.000 0.441 215 R N 1.303 121.761 120.500 -0.070 0.000 2.668 215 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 215 R C -0.850 175.392 176.300 -0.097 0.000 1.019 215 R CA -0.875 55.125 56.100 -0.167 0.000 0.894 215 R CB 2.518 32.516 30.300 -0.505 0.000 1.228 215 R HN 0.801 nan 8.270 nan 0.000 0.460 216 Q N 1.227 120.945 119.800 -0.137 0.000 2.756 216 Q HA 0.389 4.729 4.340 -0.000 0.000 0.295 216 Q C -1.374 174.441 176.000 -0.307 0.000 0.903 216 Q CA -0.938 54.749 55.803 -0.193 0.000 0.768 216 Q CB 1.134 29.742 28.738 -0.216 0.000 1.472 216 Q HN 0.495 nan 8.270 nan 0.000 0.416 217 I N 2.015 122.443 120.570 -0.237 0.000 2.396 217 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 217 I C -0.729 175.235 176.117 -0.255 0.000 1.056 217 I CA -0.250 60.948 61.300 -0.170 0.000 1.365 217 I CB 0.313 38.274 38.000 -0.065 0.000 1.407 217 I HN 0.507 nan 8.210 nan 0.000 0.509 218 H N 6.721 125.789 119.070 -0.004 0.000 2.638 218 H HA 0.581 5.137 4.556 -0.000 0.000 0.317 218 H C -0.815 174.497 175.328 -0.025 0.000 1.006 218 H CA -0.461 55.579 56.048 -0.012 0.000 1.222 218 H CB 1.062 30.789 29.762 -0.059 0.000 1.419 218 H HN 0.391 nan 8.280 nan 0.000 0.489 219 L N 3.924 125.216 121.223 0.115 0.000 2.362 219 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 219 L C -0.703 176.191 176.870 0.040 0.000 1.002 219 L CA -1.013 53.864 54.840 0.062 0.000 0.818 219 L CB 1.964 44.073 42.059 0.083 0.000 1.298 219 L HN 0.503 nan 8.230 nan 0.000 0.420 220 I N 2.230 122.764 120.570 -0.060 0.000 2.378 220 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 220 I C 0.634 176.820 176.117 0.114 0.000 0.992 220 I CA -0.182 61.037 61.300 -0.135 0.000 1.154 220 I CB 1.726 39.417 38.000 -0.515 0.000 1.315 220 I HN 0.709 nan 8.210 nan 0.000 0.448 221 R N 2.882 123.521 120.500 0.232 0.000 2.221 221 R HA 0.187 4.527 4.340 -0.000 0.000 0.195 221 R C 0.246 176.792 176.300 0.411 0.000 0.956 221 R CA 0.273 56.559 56.100 0.310 0.000 1.064 221 R CB 0.467 30.884 30.300 0.196 0.000 1.049 221 R HN 0.771 nan 8.270 nan 0.000 0.534 222 S N -1.427 114.547 115.700 0.456 0.000 2.615 222 S HA 0.542 5.011 4.470 -0.000 0.000 0.269 222 S C -2.153 172.876 174.600 0.716 0.000 1.161 222 S CA -0.959 57.511 58.200 0.451 0.000 0.817 222 S CB 2.101 65.465 63.200 0.274 0.000 1.131 222 S HN 0.243 nan 8.310 nan 0.000 0.467 223 W N 1.816 123.404 121.300 0.479 0.000 4.000 223 W HA 0.591 5.251 4.660 0.000 0.000 0.302 223 W C -1.489 175.307 176.519 0.462 0.000 1.206 223 W CA -0.269 57.439 57.345 0.606 0.000 1.286 223 W CB 1.180 31.176 29.460 0.893 0.000 1.234 223 W HN 1.263 nan 8.180 nan 0.000 0.477 224 S N 4.512 120.403 115.700 0.318 0.000 2.536 224 S HA 0.912 5.382 4.470 -0.000 0.000 0.298 224 S C -1.452 172.956 174.600 -0.321 0.000 1.083 224 S CA -0.591 57.538 58.200 -0.118 0.000 0.995 224 S CB 2.802 65.972 63.200 -0.051 0.000 1.058 224 S HN 0.671 nan 8.310 nan 0.000 0.488 225 F N 0.502 119.861 119.950 -0.983 0.000 2.628 225 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 225 F C -1.435 173.880 175.800 -0.809 0.000 1.108 225 F CA 0.001 57.404 58.000 -0.995 0.000 0.971 225 F CB 2.085 40.031 39.000 -1.758 0.000 1.279 225 F HN 0.765 nan 8.300 nan 0.000 0.441 226 T N 3.274 117.177 114.554 -1.084 0.000 3.172 226 T HA 0.549 4.898 4.350 -0.000 0.000 0.320 226 T C -1.414 172.863 174.700 -0.704 0.000 1.085 226 T CA -0.817 60.893 62.100 -0.649 0.000 1.052 226 T CB 1.409 70.064 68.868 -0.355 0.000 1.107 226 T HN 0.714 nan 8.240 nan 0.000 0.458 227 S N 1.678 117.149 115.700 -0.382 0.000 2.542 227 S HA 0.887 5.356 4.470 -0.000 0.000 0.293 227 S C -0.854 173.750 174.600 0.007 0.000 1.089 227 S CA -0.779 57.346 58.200 -0.125 0.000 0.961 227 S CB 2.114 65.355 63.200 0.068 0.000 1.062 227 S HN 0.517 nan 8.310 nan 0.000 0.483 228 T N 2.777 117.366 114.554 0.058 0.000 2.937 228 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 228 T C -1.393 173.366 174.700 0.099 0.000 0.991 228 T CA -0.449 61.687 62.100 0.059 0.000 0.990 228 T CB 1.178 70.060 68.868 0.023 0.000 0.991 228 T HN 0.687 nan 8.240 nan 0.000 0.440 229 L N 4.961 126.245 121.223 0.101 0.000 2.296 229 L HA 0.590 4.930 4.340 -0.000 0.000 0.286 229 L C -0.642 176.278 176.870 0.084 0.000 1.023 229 L CA -0.760 54.149 54.840 0.115 0.000 0.812 229 L CB 0.605 42.741 42.059 0.127 0.000 1.223 229 L HN 0.556 nan 8.230 nan 0.000 0.421 230 I N 4.625 125.244 120.570 0.081 0.000 2.436 230 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 230 I C 0.270 176.425 176.117 0.064 0.000 1.083 230 I CA -0.009 61.327 61.300 0.061 0.000 1.372 230 I CB 0.492 38.524 38.000 0.053 0.000 1.408 230 I HN 0.678 nan 8.210 nan 0.000 0.516 231 T N 2.525 117.110 114.554 0.052 0.000 2.744 231 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 231 T C 0.077 174.801 174.700 0.039 0.000 0.957 231 T CA -0.619 61.510 62.100 0.048 0.000 1.002 231 T CB 2.050 70.943 68.868 0.040 0.000 0.919 231 T HN 0.851 nan 8.240 nan 0.000 0.468 232 T N 0.000 114.578 114.554 0.041 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.120 62.100 0.033 0.000 1.349 232 T CB 0.000 68.885 68.868 0.029 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658