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 1tbr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.115 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 17 V N 5.553 125.473 119.914 0.009 0.000 2.539 17 V HA 0.401 4.518 4.120 -0.005 0.000 0.292 17 V C 0.617 176.722 176.094 0.019 0.000 1.045 17 V CA -0.352 61.951 62.300 0.005 0.000 0.945 17 V CB 1.439 33.265 31.823 0.004 0.000 0.993 17 V HN 0.850 nan 8.190 nan 0.000 0.464 18 E N 1.339 121.546 120.200 0.011 0.000 2.389 18 E HA -0.183 4.164 4.350 -0.005 0.000 0.243 18 E C 0.429 177.043 176.600 0.024 0.000 1.154 18 E CA 0.986 57.396 56.400 0.016 0.000 0.723 18 E CB -1.090 28.625 29.700 0.025 0.000 1.261 18 E HN 1.005 nan 8.360 nan 0.000 0.390 19 G N 0.120 108.927 108.800 0.012 0.000 2.705 19 G HA2 0.631 4.588 3.960 -0.005 0.000 0.299 19 G HA3 0.631 4.588 3.960 -0.005 0.000 0.299 19 G C -0.145 174.755 174.900 -0.000 0.000 1.315 19 G CA -0.284 44.821 45.100 0.008 0.000 1.045 19 G HN 0.128 nan 8.290 nan 0.000 0.517 20 Q N -0.468 119.327 119.800 -0.007 0.000 2.423 20 Q HA 0.400 4.737 4.340 -0.005 0.000 0.278 20 Q C -1.632 174.357 176.000 -0.017 0.000 1.097 20 Q CA -0.954 54.846 55.803 -0.005 0.000 0.809 20 Q CB 2.139 30.878 28.738 0.003 0.000 1.391 20 Q HN 0.313 nan 8.270 nan 0.000 0.428 21 D N 1.413 121.810 120.400 -0.005 0.000 2.458 21 D HA 0.260 4.897 4.640 -0.005 0.000 0.243 21 D C -0.212 176.091 176.300 0.005 0.000 1.146 21 D CA 0.401 54.400 54.000 -0.003 0.000 0.877 21 D CB 1.013 41.838 40.800 0.042 0.000 1.176 21 D HN 0.657 nan 8.370 nan 0.000 0.461 22 A N 2.962 125.767 122.820 -0.024 0.000 2.332 22 A HA 0.194 4.511 4.320 -0.005 0.000 0.258 22 A C 0.527 178.194 177.584 0.139 0.000 1.087 22 A CA -0.357 51.678 52.037 -0.003 0.000 0.802 22 A CB 0.383 19.323 19.000 -0.099 0.000 1.042 22 A HN 0.539 nan 8.150 nan 0.000 0.489 23 E N -0.073 120.167 120.200 0.066 0.000 2.349 23 E HA 0.361 4.708 4.350 -0.005 0.000 0.262 23 E C -0.600 176.038 176.600 0.063 0.000 1.088 23 E CA -0.648 55.782 56.400 0.051 0.000 0.899 23 E CB 1.116 30.810 29.700 -0.010 0.000 1.044 23 E HN 0.396 nan 8.360 nan 0.000 0.420 24 V N 2.173 122.066 119.914 -0.035 0.000 2.599 24 V HA 0.119 4.236 4.120 -0.005 0.000 0.300 24 V C 1.245 177.337 176.094 -0.003 0.000 1.034 24 V CA 1.483 63.757 62.300 -0.043 0.000 1.115 24 V CB 0.415 32.175 31.823 -0.105 0.000 0.934 24 V HN 1.033 nan 8.190 nan 0.000 0.485 25 G N 3.939 112.762 108.800 0.038 0.000 2.198 25 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.260 25 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.260 25 G C 0.520 175.271 174.900 -0.249 0.000 1.025 25 G CA 0.502 45.523 45.100 -0.132 0.000 0.769 25 G HN 0.843 nan 8.290 nan 0.000 0.507 26 L N 1.101 122.190 121.223 -0.224 0.000 2.156 26 L HA 0.174 4.512 4.340 -0.005 0.000 0.208 26 L C 0.659 177.188 176.870 -0.568 0.000 1.095 26 L CA 1.057 55.711 54.840 -0.311 0.000 0.770 26 L CB 0.523 42.454 42.059 -0.214 0.000 0.914 26 L HN -0.201 nan 8.230 nan 0.000 0.439 27 S N 0.530 115.845 115.700 -0.641 0.000 2.158 27 S HA 0.461 4.929 4.470 -0.005 0.000 0.160 27 S C -1.836 172.102 174.600 -1.104 0.000 1.693 27 S CA -0.860 56.666 58.200 -1.123 0.000 1.251 27 S CB 0.208 62.976 63.200 -0.720 0.000 1.153 27 S HN -0.118 nan 8.310 nan 0.000 0.439 28 P HA -0.074 nan 4.420 nan 0.000 0.224 28 P C 0.549 177.689 177.300 -0.268 0.000 1.142 28 P CA 0.856 63.650 63.100 -0.510 0.000 0.778 28 P CB -0.101 31.416 31.700 -0.305 0.000 0.764 29 W N -2.110 119.204 121.300 0.023 0.000 3.220 29 W HA 0.407 5.063 4.660 -0.005 0.000 0.328 29 W C 0.334 176.890 176.519 0.061 0.000 1.205 29 W CA -0.490 56.881 57.345 0.043 0.000 1.773 29 W CB -1.314 28.158 29.460 0.020 0.000 1.086 29 W HN -0.211 nan 8.180 nan 0.000 0.622 30 Q N 2.439 122.224 119.800 -0.025 0.000 2.289 30 Q HA 0.318 4.656 4.340 -0.005 0.000 0.273 30 Q C -0.640 175.485 176.000 0.207 0.000 1.029 30 Q CA 0.224 56.078 55.803 0.085 0.000 0.896 30 Q CB 0.915 29.589 28.738 -0.107 0.000 1.182 30 Q HN 0.129 nan 8.270 nan 0.000 0.385 31 V N 5.316 125.387 119.914 0.261 0.000 2.815 31 V HA 0.515 4.632 4.120 -0.005 0.000 0.314 31 V C -0.287 176.022 176.094 0.358 0.000 1.064 31 V CA -0.946 61.516 62.300 0.270 0.000 0.952 31 V CB 1.927 33.880 31.823 0.215 0.000 1.020 31 V HN 0.939 nan 8.190 nan 0.000 0.439 32 M N 4.091 123.867 119.600 0.295 0.000 2.253 32 M HA 0.547 5.024 4.480 -0.005 0.000 0.314 32 M C -1.820 174.601 176.300 0.201 0.000 1.019 32 M CA -0.568 54.896 55.300 0.274 0.000 0.932 32 M CB 1.346 33.961 32.600 0.025 0.000 1.606 32 M HN 0.512 nan 8.290 nan 0.000 0.430 33 L N 5.588 126.931 121.223 0.199 0.000 2.257 33 L HA 0.424 4.761 4.340 -0.005 0.000 0.290 33 L C -1.248 175.730 176.870 0.179 0.000 1.044 33 L CA -0.291 54.644 54.840 0.159 0.000 0.810 33 L CB 0.787 42.910 42.059 0.107 0.000 1.193 33 L HN 0.668 nan 8.230 nan 0.000 0.425 34 F N 4.164 124.121 119.950 0.010 0.000 2.458 34 F HA 0.436 4.962 4.527 -0.002 0.000 0.336 34 F C 0.409 176.206 175.800 -0.006 0.000 1.114 34 F CA -0.614 57.382 58.000 -0.007 0.000 0.987 34 F CB 1.355 40.340 39.000 -0.025 0.000 1.130 34 F HN 0.364 nan 8.300 nan 0.000 0.458 35 R N 4.706 124.942 120.500 -0.440 0.000 2.357 35 R HA 0.210 4.547 4.340 -0.005 0.000 0.296 35 R C 0.738 176.934 176.300 -0.172 0.000 1.052 35 R CA -0.302 55.648 56.100 -0.249 0.000 0.988 35 R CB 0.968 31.102 30.300 -0.277 0.000 1.025 35 R HN 0.777 nan 8.270 nan 0.000 0.469 36 K N 3.039 123.427 120.400 -0.020 0.000 2.574 36 K HA 0.033 4.350 4.320 -0.005 0.000 0.193 36 K C -1.535 175.065 176.600 -0.001 0.000 1.035 36 K CA -0.102 56.209 56.287 0.039 0.000 0.982 36 K CB -0.480 32.039 32.500 0.032 0.000 0.795 36 K HN 0.544 nan 8.250 nan 0.000 0.491 37 P HA -0.073 nan 4.420 nan 0.000 0.269 37 P C -0.272 176.946 177.300 -0.135 0.000 1.211 37 P CA 0.187 63.240 63.100 -0.078 0.000 0.781 37 P CB 0.598 32.251 31.700 -0.077 0.000 0.877 38 Q N 1.567 121.319 119.800 -0.081 0.000 2.325 38 Q HA 0.132 4.469 4.340 -0.005 0.000 0.256 38 Q C 0.136 175.891 176.000 -0.409 0.000 1.142 38 Q CA 0.560 56.295 55.803 -0.115 0.000 0.902 38 Q CB -0.239 28.672 28.738 0.288 0.000 1.350 38 Q HN 0.088 nan 8.270 nan 0.000 0.449 39 E N 0.819 120.449 120.200 -0.950 0.000 2.429 39 E HA 0.359 4.706 4.350 -0.005 0.000 0.276 39 E C -1.383 174.706 176.600 -0.852 0.000 0.953 39 E CA -1.316 54.671 56.400 -0.689 0.000 0.787 39 E CB 1.886 31.396 29.700 -0.316 0.000 1.307 39 E HN 0.298 nan 8.360 nan 0.000 0.458 40 L N 2.814 123.857 121.223 -0.300 0.000 2.360 40 L HA 0.149 4.486 4.340 -0.005 0.000 0.276 40 L C -0.299 176.538 176.870 -0.054 0.000 1.121 40 L CA 0.124 54.923 54.840 -0.068 0.000 0.845 40 L CB 0.224 42.338 42.059 0.091 0.000 1.143 40 L HN 0.133 nan 8.230 nan 0.000 0.452 41 L N 4.638 125.848 121.223 -0.022 0.000 2.416 41 L HA 0.318 4.655 4.340 -0.005 0.000 0.188 41 L C 0.183 177.087 176.870 0.056 0.000 1.145 41 L CA 0.223 55.060 54.840 -0.004 0.000 0.826 41 L CB 0.326 42.371 42.059 -0.023 0.000 1.064 41 L HN 0.365 nan 8.230 nan 0.000 0.490 42 c N -2.787 115.866 118.600 0.088 0.000 3.293 42 c HA 0.726 5.293 4.570 -0.005 0.000 0.362 42 c C 0.385 174.582 174.090 0.178 0.000 1.539 42 c CA -0.786 55.610 56.329 0.111 0.000 1.201 42 c CB 0.774 43.307 42.510 0.038 0.000 1.770 42 c HN 0.502 nan 8.230 nan 0.000 0.440 43 G N -0.399 108.511 108.800 0.183 0.000 2.613 43 G HA2 0.916 4.873 3.960 -0.005 0.000 0.303 43 G HA3 0.916 4.873 3.960 -0.005 0.000 0.303 43 G C -0.679 174.334 174.900 0.187 0.000 1.312 43 G CA 0.315 45.551 45.100 0.227 0.000 1.036 43 G HN 1.721 nan 8.290 nan 0.000 0.513 44 A N -1.371 121.571 122.820 0.203 0.000 2.438 44 A HA 0.825 5.142 4.320 -0.005 0.000 0.301 44 A C -0.552 177.164 177.584 0.220 0.000 1.101 44 A CA 0.275 52.428 52.037 0.192 0.000 0.621 44 A CB 0.799 19.906 19.000 0.179 0.000 1.350 44 A HN 2.238 nan 8.150 nan 0.000 0.496 45 S N -0.815 115.018 115.700 0.221 0.000 2.541 45 S HA 0.654 5.121 4.470 -0.005 0.000 0.271 45 S C -1.379 173.363 174.600 0.237 0.000 1.133 45 S CA -0.510 57.844 58.200 0.257 0.000 0.876 45 S CB 1.366 64.716 63.200 0.249 0.000 1.105 45 S HN 1.934 nan 8.310 nan 0.000 0.470 46 L N 3.630 125.013 121.223 0.266 0.000 2.260 46 L HA 0.541 4.878 4.340 -0.005 0.000 0.289 46 L C 0.753 177.737 176.870 0.189 0.000 1.057 46 L CA -0.423 54.553 54.840 0.226 0.000 0.811 46 L CB 0.477 42.668 42.059 0.220 0.000 1.184 46 L HN 0.856 nan 8.230 nan 0.000 0.429 47 I N 1.205 121.877 120.570 0.170 0.000 3.783 47 I HA 0.334 4.501 4.170 -0.005 0.000 0.310 47 I C 0.523 176.700 176.117 0.099 0.000 1.274 47 I CA 0.388 61.751 61.300 0.106 0.000 1.294 47 I CB -0.043 38.005 38.000 0.082 0.000 1.051 47 I HN 0.627 nan 8.210 nan 0.000 0.435 48 S N 0.555 116.347 115.700 0.154 0.000 2.755 48 S HA 0.190 4.657 4.470 -0.005 0.000 0.286 48 S C -0.100 174.586 174.600 0.143 0.000 1.207 48 S CA 0.039 58.324 58.200 0.142 0.000 0.892 48 S CB 0.792 64.118 63.200 0.210 0.000 1.240 48 S HN 0.262 nan 8.310 nan 0.000 0.525 49 D N 0.215 120.688 120.400 0.120 0.000 2.348 49 D HA -0.007 4.630 4.640 -0.005 0.000 0.216 49 D C 1.344 177.680 176.300 0.060 0.000 0.970 49 D CA 0.945 54.999 54.000 0.089 0.000 0.889 49 D CB -0.246 40.597 40.800 0.071 0.000 0.912 49 D HN 0.683 nan 8.370 nan 0.000 0.524 50 R N -1.948 118.588 120.500 0.060 0.000 2.521 50 R HA 0.236 4.573 4.340 -0.005 0.000 0.289 50 R C -0.646 175.541 176.300 -0.189 0.000 0.936 50 R CA -0.586 55.451 56.100 -0.105 0.000 1.089 50 R CB -0.255 29.904 30.300 -0.236 0.000 1.348 50 R HN 0.047 nan 8.270 nan 0.000 0.536 51 W N 1.193 122.528 121.300 0.059 0.000 2.666 51 W HA 0.599 5.255 4.660 -0.005 0.000 0.334 51 W C -0.593 175.977 176.519 0.084 0.000 1.051 51 W CA -0.801 56.586 57.345 0.071 0.000 1.224 51 W CB 2.095 31.590 29.460 0.058 0.000 1.405 51 W HN -0.324 nan 8.180 nan 0.000 0.513 52 V N 4.010 124.160 119.914 0.394 0.000 2.769 52 V HA 0.523 4.640 4.120 -0.005 0.000 0.312 52 V C -1.113 175.148 176.094 0.279 0.000 1.061 52 V CA -1.123 61.342 62.300 0.275 0.000 0.931 52 V CB 1.839 33.785 31.823 0.206 0.000 1.010 52 V HN 0.345 nan 8.190 nan 0.000 0.433 53 L N 3.830 125.189 121.223 0.228 0.000 2.365 53 L HA 0.938 5.275 4.340 -0.005 0.000 0.273 53 L C -0.089 176.896 176.870 0.190 0.000 1.000 53 L CA 0.623 55.592 54.840 0.214 0.000 0.819 53 L CB 2.119 44.291 42.059 0.189 0.000 1.284 53 L HN 0.903 nan 8.230 nan 0.000 0.418 54 T N 1.897 116.557 114.554 0.177 0.000 2.681 54 T HA 0.798 5.145 4.350 -0.005 0.000 0.296 54 T C -0.916 173.849 174.700 0.107 0.000 1.157 54 T CA -0.403 61.776 62.100 0.132 0.000 1.025 54 T CB 1.162 70.087 68.868 0.094 0.000 1.441 54 T HN 0.737 nan 8.240 nan 0.000 0.504 55 A N 0.350 123.204 122.820 0.055 0.000 2.276 55 A HA 0.707 5.024 4.320 -0.005 0.000 0.300 55 A C 1.526 179.064 177.584 -0.076 0.000 1.235 55 A CA -0.114 51.956 52.037 0.056 0.000 0.867 55 A CB -0.007 19.089 19.000 0.160 0.000 1.137 55 A HN 1.140 nan 8.150 nan 0.000 0.527 56 A N 2.033 124.769 122.820 -0.141 0.000 2.042 56 A HA -0.231 4.086 4.320 -0.005 0.000 0.222 56 A C 1.776 179.136 177.584 -0.374 0.000 1.167 56 A CA 1.969 53.787 52.037 -0.366 0.000 0.649 56 A CB -0.979 17.543 19.000 -0.796 0.000 0.809 56 A HN 1.131 nan 8.150 nan 0.000 0.457 57 H N -1.858 117.070 119.070 -0.236 0.000 2.567 57 H HA -0.014 4.538 4.556 -0.006 0.000 0.276 57 H C 1.660 177.000 175.328 0.021 0.000 1.016 57 H CA 1.198 57.247 56.048 0.001 0.000 1.186 57 H CB -0.830 29.032 29.762 0.167 0.000 1.351 57 H HN 0.449 nan 8.280 nan 0.000 0.605 58 c N 0.891 119.242 118.600 -0.415 0.000 2.492 58 c HA 0.221 4.788 4.570 -0.005 0.000 0.279 58 c C 1.587 175.608 174.090 -0.115 0.000 1.335 58 c CA -0.270 55.891 56.329 -0.281 0.000 1.734 58 c CB -0.423 41.953 42.510 -0.223 0.000 2.027 58 c HN 0.335 nan 8.230 nan 0.000 0.496 59 L N 0.827 121.995 121.223 -0.092 0.000 2.431 59 L HA 0.397 4.734 4.340 -0.005 0.000 0.260 59 L C 0.791 177.641 176.870 -0.033 0.000 1.098 59 L CA -0.097 54.715 54.840 -0.047 0.000 0.800 59 L CB 0.496 42.539 42.059 -0.027 0.000 1.210 59 L HN 0.192 nan 8.230 nan 0.000 0.465 60 T N -1.139 113.404 114.554 -0.018 0.000 2.912 60 T HA 0.087 4.434 4.350 -0.005 0.000 0.280 60 T C 1.429 176.116 174.700 -0.022 0.000 0.989 60 T CA -1.043 61.045 62.100 -0.020 0.000 0.995 60 T CB 0.621 69.478 68.868 -0.019 0.000 1.077 60 T HN -0.148 nan 8.240 nan 0.000 0.531 61 V N -0.402 119.494 119.914 -0.030 0.000 2.944 61 V HA -0.113 4.004 4.120 -0.005 0.000 0.265 61 V C 0.490 176.572 176.094 -0.021 0.000 1.125 61 V CA 1.084 63.365 62.300 -0.032 0.000 1.145 61 V CB -1.256 30.538 31.823 -0.048 0.000 0.725 61 V HN 0.171 nan 8.190 nan 0.000 0.510 62 D N 0.368 120.757 120.400 -0.018 0.000 2.354 62 D HA 0.019 4.656 4.640 -0.005 0.000 0.209 62 D C 1.261 177.556 176.300 -0.008 0.000 1.015 62 D CA 0.948 54.940 54.000 -0.013 0.000 0.867 62 D CB 0.158 40.949 40.800 -0.014 0.000 0.933 62 D HN 0.564 nan 8.370 nan 0.000 0.520 63 D N 0.018 120.411 120.400 -0.011 0.000 2.349 63 D HA 0.102 4.739 4.640 -0.005 0.000 0.224 63 D C 0.293 176.589 176.300 -0.005 0.000 1.029 63 D CA 0.418 54.411 54.000 -0.012 0.000 0.879 63 D CB 0.253 41.040 40.800 -0.021 0.000 0.906 63 D HN 0.224 nan 8.370 nan 0.000 0.528 64 L N -3.159 118.070 121.223 0.009 0.000 2.671 64 L HA 0.566 4.903 4.340 -0.005 0.000 0.259 64 L C -1.518 175.384 176.870 0.054 0.000 1.021 64 L CA -1.229 53.631 54.840 0.034 0.000 0.871 64 L CB 1.312 43.385 42.059 0.022 0.000 1.472 64 L HN -0.328 nan 8.230 nan 0.000 0.410 65 L N 0.367 121.650 121.223 0.101 0.000 2.283 65 L HA 0.887 5.224 4.340 -0.005 0.000 0.259 65 L C -0.818 176.117 176.870 0.108 0.000 1.027 65 L CA -1.230 53.664 54.840 0.090 0.000 0.828 65 L CB 2.262 44.376 42.059 0.093 0.000 1.380 65 L HN 0.452 nan 8.230 nan 0.000 0.425 66 V N 0.958 120.918 119.914 0.077 0.000 2.628 66 V HA 0.550 4.667 4.120 -0.005 0.000 0.306 66 V C -0.602 175.526 176.094 0.056 0.000 1.045 66 V CA -0.633 61.718 62.300 0.085 0.000 0.905 66 V CB 2.008 33.878 31.823 0.078 0.000 0.997 66 V HN 0.598 nan 8.190 nan 0.000 0.436 67 R N 5.558 126.091 120.500 0.056 0.000 2.388 67 R HA 0.605 4.942 4.340 -0.005 0.000 0.314 67 R C -1.281 175.048 176.300 0.048 0.000 0.959 67 R CA -0.414 55.688 56.100 0.004 0.000 0.851 67 R CB 1.812 32.055 30.300 -0.095 0.000 1.168 67 R HN 0.568 nan 8.270 nan 0.000 0.472 68 I N 0.082 120.686 120.570 0.056 0.000 2.562 68 I HA 0.403 4.571 4.170 -0.005 0.000 0.301 68 I C 1.144 177.304 176.117 0.072 0.000 1.003 68 I CA -0.416 60.939 61.300 0.092 0.000 1.127 68 I CB 1.961 40.019 38.000 0.096 0.000 1.304 68 I HN 0.856 nan 8.210 nan 0.000 0.446 69 G N 3.373 112.238 108.800 0.107 0.000 2.175 69 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.244 69 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.244 69 G C 0.254 175.206 174.900 0.087 0.000 0.982 69 G CA -0.351 44.809 45.100 0.099 0.000 0.641 69 G HN 0.593 nan 8.290 nan 0.000 0.527 70 K N -0.757 119.715 120.400 0.119 0.000 2.149 70 K HA 0.499 4.816 4.320 -0.005 0.000 0.245 70 K C 0.935 177.738 176.600 0.337 0.000 1.024 70 K CA -0.139 56.220 56.287 0.120 0.000 0.899 70 K CB 0.776 33.232 32.500 -0.073 0.000 1.038 70 K HN 0.327 nan 8.250 nan 0.000 0.496 71 H N -0.847 118.339 119.070 0.193 0.000 2.006 71 H HA 0.068 4.622 4.556 -0.004 0.000 0.189 71 H C -0.082 175.439 175.328 0.323 0.000 0.887 71 H CA 0.050 56.255 56.048 0.261 0.000 0.958 71 H CB 0.918 30.741 29.762 0.101 0.000 1.163 71 H HN 0.493 nan 8.280 nan 0.000 0.364 72 S N 0.865 116.680 115.700 0.193 0.000 2.562 72 S HA 0.175 4.642 4.470 -0.005 0.000 0.275 72 S C 1.331 175.835 174.600 -0.159 0.000 1.281 72 S CA -0.608 57.637 58.200 0.075 0.000 1.045 72 S CB 0.987 64.216 63.200 0.048 0.000 0.962 72 S HN 0.601 nan 8.310 nan 0.000 0.503 73 R N 1.858 122.211 120.500 -0.246 0.000 2.240 73 R HA 0.058 4.395 4.340 -0.005 0.000 0.203 73 R C 1.389 177.506 176.300 -0.304 0.000 1.011 73 R CA 1.228 56.978 56.100 -0.583 0.000 1.007 73 R CB -0.700 29.305 30.300 -0.491 0.000 0.911 73 R HN 0.672 nan 8.270 nan 0.000 0.468 74 T N 0.133 114.601 114.554 -0.143 0.000 3.111 74 T HA 0.025 4.372 4.350 -0.005 0.000 0.236 74 T C 1.249 175.905 174.700 -0.074 0.000 0.984 74 T CA -0.585 61.474 62.100 -0.070 0.000 1.195 74 T CB -0.212 68.653 68.868 -0.006 0.000 0.929 74 T HN -0.118 nan 8.240 nan 0.000 0.431 75 R N 1.439 121.907 120.500 -0.053 0.000 2.585 75 R HA 0.046 4.383 4.340 -0.005 0.000 0.275 75 R C 0.626 176.902 176.300 -0.040 0.000 1.018 75 R CA -0.159 55.923 56.100 -0.030 0.000 1.072 75 R CB 0.420 30.705 30.300 -0.025 0.000 0.953 75 R HN 0.020 nan 8.270 nan 0.000 0.419 76 Y N 5.710 125.941 120.300 -0.116 0.000 2.414 76 Y HA 0.025 4.572 4.550 -0.005 0.000 0.421 76 Y C 1.019 176.857 175.900 -0.103 0.000 1.365 76 Y CA -0.344 57.679 58.100 -0.128 0.000 1.949 76 Y CB 0.530 38.920 38.460 -0.116 0.000 1.747 76 Y HN 0.197 nan 8.280 nan 0.000 0.649 77 R N 0.297 120.287 120.500 -0.851 0.000 2.834 77 R HA 0.077 4.414 4.340 -0.005 0.000 0.129 77 R C 0.658 176.767 176.300 -0.318 0.000 0.870 77 R CA -0.273 55.458 56.100 -0.614 0.000 1.989 77 R CB -0.359 29.844 30.300 -0.162 0.000 1.647 77 R HN 0.170 nan 8.270 nan 0.000 0.512 78 K N 1.576 121.808 120.400 -0.279 0.000 2.365 78 K HA 0.047 4.364 4.320 -0.005 0.000 0.197 78 K C 1.626 178.073 176.600 -0.254 0.000 1.042 78 K CA -0.027 56.131 56.287 -0.215 0.000 0.987 78 K CB 0.785 33.169 32.500 -0.194 0.000 0.779 78 K HN 0.304 nan 8.250 nan 0.000 0.484 79 V N -3.276 116.443 119.914 -0.325 0.000 3.305 79 V HA 0.188 4.305 4.120 -0.005 0.000 0.247 79 V C 0.466 176.435 176.094 -0.208 0.000 1.426 79 V CA -0.478 61.616 62.300 -0.344 0.000 1.162 79 V CB 0.053 31.493 31.823 -0.639 0.000 0.961 79 V HN 0.090 nan 8.190 nan 0.000 0.449 80 E N 2.106 122.158 120.200 -0.246 0.000 2.398 80 E HA 0.282 4.629 4.350 -0.005 0.000 0.263 80 E C -0.791 175.764 176.600 -0.075 0.000 1.046 80 E CA -0.228 56.069 56.400 -0.172 0.000 0.908 80 E CB 0.528 30.059 29.700 -0.280 0.000 0.963 80 E HN 0.321 nan 8.360 nan 0.000 0.431 81 K N 4.055 124.448 120.400 -0.011 0.000 2.443 81 K HA 0.451 4.768 4.320 -0.005 0.000 0.252 81 K C -0.737 175.883 176.600 0.034 0.000 0.933 81 K CA -0.636 55.668 56.287 0.028 0.000 0.792 81 K CB 1.587 34.108 32.500 0.034 0.000 1.185 81 K HN 0.506 nan 8.250 nan 0.000 0.425 82 I N 2.318 122.912 120.570 0.040 0.000 2.441 82 I HA 0.367 4.535 4.170 -0.005 0.000 0.295 82 I C -0.010 176.116 176.117 0.015 0.000 0.994 82 I CA -0.331 60.980 61.300 0.019 0.000 1.144 82 I CB 1.381 39.384 38.000 0.005 0.000 1.314 82 I HN 0.044 nan 8.210 nan 0.000 0.445 83 S N 6.274 121.983 115.700 0.015 0.000 2.618 83 S HA 0.453 4.920 4.470 -0.005 0.000 0.277 83 S C -1.291 173.314 174.600 0.007 0.000 1.138 83 S CA -0.708 57.497 58.200 0.009 0.000 0.844 83 S CB 1.196 64.402 63.200 0.011 0.000 1.127 83 S HN -0.075 nan 8.310 nan 0.000 0.474 84 M N 1.617 121.212 119.600 -0.007 0.000 2.644 84 M HA 0.540 5.017 4.480 -0.005 0.000 0.316 84 M C -1.299 174.986 176.300 -0.026 0.000 1.200 84 M CA -0.652 54.641 55.300 -0.010 0.000 0.944 84 M CB 1.279 33.869 32.600 -0.017 0.000 1.691 84 M HN 0.421 nan 8.290 nan 0.000 0.471 85 L N 0.943 122.149 121.223 -0.028 0.000 2.326 85 L HA 0.205 4.542 4.340 -0.005 0.000 0.278 85 L C 0.464 177.289 176.870 -0.075 0.000 1.092 85 L CA -0.267 54.542 54.840 -0.051 0.000 0.810 85 L CB 0.843 42.880 42.059 -0.036 0.000 1.153 85 L HN 0.743 nan 8.230 nan 0.000 0.439 86 D N 1.621 121.953 120.400 -0.113 0.000 2.320 86 D HA 0.062 4.699 4.640 -0.005 0.000 0.228 86 D C -0.011 176.199 176.300 -0.150 0.000 0.978 86 D CA 1.180 55.107 54.000 -0.123 0.000 0.905 86 D CB 0.632 41.342 40.800 -0.150 0.000 1.051 86 D HN 0.387 nan 8.370 nan 0.000 0.471 87 K N 0.033 120.303 120.400 -0.218 0.000 2.468 87 K HA 0.471 4.788 4.320 -0.005 0.000 0.252 87 K C -0.965 175.387 176.600 -0.413 0.000 0.932 87 K CA -0.575 55.504 56.287 -0.347 0.000 0.794 87 K CB 2.954 35.175 32.500 -0.464 0.000 1.241 87 K HN -0.024 nan 8.250 nan 0.000 0.428 88 I N 2.979 123.321 120.570 -0.380 0.000 2.377 88 I HA 0.320 4.487 4.170 -0.005 0.000 0.293 88 I C -1.153 174.810 176.117 -0.256 0.000 0.987 88 I CA -0.876 60.302 61.300 -0.203 0.000 1.185 88 I CB 0.862 38.823 38.000 -0.066 0.000 1.341 88 I HN 0.495 nan 8.210 nan 0.000 0.455 89 Y N 6.459 126.881 120.300 0.203 0.000 2.363 89 Y HA 0.506 5.053 4.550 -0.005 0.000 0.325 89 Y C -0.078 176.058 175.900 0.393 0.000 0.984 89 Y CA -0.592 57.657 58.100 0.249 0.000 1.248 89 Y CB 1.155 39.715 38.460 0.166 0.000 1.116 89 Y HN 0.313 nan 8.280 nan 0.000 0.470 90 I N 3.449 124.303 120.570 0.474 0.000 2.392 90 I HA 0.164 4.331 4.170 -0.005 0.000 0.295 90 I C 0.363 176.685 176.117 0.342 0.000 0.985 90 I CA -0.929 60.582 61.300 0.352 0.000 1.221 90 I CB 0.882 38.998 38.000 0.193 0.000 1.366 90 I HN 0.597 nan 8.210 nan 0.000 0.467 91 H N 8.864 127.848 119.070 -0.144 0.000 3.125 91 H HA 0.019 4.572 4.556 -0.005 0.000 0.310 91 H C -1.593 173.678 175.328 -0.095 0.000 0.980 91 H CA -1.014 54.661 56.048 -0.621 0.000 1.422 91 H CB 1.253 30.443 29.762 -0.954 0.000 1.432 91 H HN 0.384 nan 8.280 nan 0.000 0.577 92 P HA -0.114 nan 4.420 nan 0.000 0.220 92 P C 0.582 178.001 177.300 0.197 0.000 1.148 92 P CA 1.079 64.257 63.100 0.130 0.000 0.803 92 P CB 0.371 32.111 31.700 0.067 0.000 0.782 93 R N -0.117 120.588 120.500 0.342 0.000 2.702 93 R HA 0.190 4.527 4.340 -0.005 0.000 0.314 93 R C 0.032 176.382 176.300 0.083 0.000 1.152 93 R CA -0.651 55.551 56.100 0.170 0.000 1.097 93 R CB -0.693 29.685 30.300 0.131 0.000 1.343 93 R HN 0.173 nan 8.270 nan 0.000 0.575 94 Y N 2.021 122.351 120.300 0.050 0.000 2.480 94 Y HA 0.062 4.608 4.550 -0.006 0.000 0.341 94 Y C -0.517 175.395 175.900 0.021 0.000 1.031 94 Y CA -2.138 55.972 58.100 0.017 0.000 1.295 94 Y CB 0.053 38.576 38.460 0.105 0.000 1.162 94 Y HN -0.295 nan 8.280 nan 0.000 0.523 95 N N 8.386 126.873 118.700 -0.356 0.000 2.678 95 N HA 0.073 4.810 4.740 -0.005 0.000 0.231 95 N C -0.472 174.651 175.510 -0.644 0.000 1.038 95 N CA -0.737 51.986 53.050 -0.544 0.000 0.932 95 N CB -0.070 38.206 38.487 -0.351 0.000 1.176 95 N HN 0.803 nan 8.380 nan 0.000 0.511 96 W N 3.621 124.463 121.300 -0.763 0.000 3.066 96 W HA 0.243 4.900 4.660 -0.005 0.000 0.442 96 W C 0.792 177.137 176.519 -0.290 0.000 0.820 96 W CA -0.619 56.419 57.345 -0.512 0.000 2.047 96 W CB -0.824 28.344 29.460 -0.486 0.000 0.980 96 W HN 0.572 nan 8.180 nan 0.000 0.825 97 E N 2.948 122.884 120.200 -0.440 0.000 2.549 97 E HA -0.392 3.955 4.350 -0.005 0.000 0.249 97 E C 1.032 177.428 176.600 -0.338 0.000 1.084 97 E CA 3.267 59.466 56.400 -0.334 0.000 1.243 97 E CB -0.239 29.278 29.700 -0.305 0.000 1.105 97 E HN 0.474 nan 8.360 nan 0.000 0.477 98 N N -1.675 116.808 118.700 -0.361 0.000 2.162 98 N HA 0.047 4.784 4.740 -0.005 0.000 0.232 98 N C -0.258 174.982 175.510 -0.449 0.000 1.361 98 N CA 0.353 53.131 53.050 -0.453 0.000 0.786 98 N CB -0.389 37.900 38.487 -0.330 0.000 1.290 98 N HN 0.281 nan 8.380 nan 0.000 0.505 99 L N 0.554 121.587 121.223 -0.318 0.000 3.677 99 L HA -0.245 4.092 4.340 -0.005 0.000 0.464 99 L C -0.683 176.187 176.870 -0.001 0.000 1.278 99 L CA 0.678 55.450 54.840 -0.114 0.000 0.806 99 L CB -1.434 40.531 42.059 -0.157 0.000 1.610 99 L HN 0.314 nan 8.230 nan 0.000 0.867 100 D N 1.043 121.409 120.400 -0.056 0.000 2.304 100 D HA 0.368 5.006 4.640 -0.005 0.000 0.250 100 D C 0.844 177.145 176.300 0.002 0.000 1.107 100 D CA -0.012 53.969 54.000 -0.032 0.000 0.885 100 D CB 0.572 41.313 40.800 -0.098 0.000 1.192 100 D HN 0.213 nan 8.370 nan 0.000 0.436 101 R N 1.755 122.233 120.500 -0.037 0.000 3.422 101 R HA -0.196 4.141 4.340 -0.005 0.000 0.267 101 R C -0.815 175.491 176.300 0.010 0.000 1.074 101 R CA 0.471 56.477 56.100 -0.155 0.000 0.718 101 R CB -1.504 28.524 30.300 -0.453 0.000 1.157 101 R HN 0.472 nan 8.270 nan 0.000 0.440 102 D N 1.338 121.812 120.400 0.124 0.000 2.455 102 D HA 0.299 4.937 4.640 -0.005 0.000 0.234 102 D C -0.143 176.178 176.300 0.034 0.000 1.224 102 D CA 0.305 54.389 54.000 0.140 0.000 0.999 102 D CB 0.112 41.058 40.800 0.244 0.000 1.072 102 D HN 0.370 nan 8.370 nan 0.000 0.514 103 I N 1.119 121.652 120.570 -0.061 0.000 2.841 103 I HA 0.647 4.814 4.170 -0.005 0.000 0.298 103 I C -1.906 174.246 176.117 0.058 0.000 1.304 103 I CA -0.644 60.671 61.300 0.025 0.000 1.019 103 I CB 1.835 39.871 38.000 0.060 0.000 1.282 103 I HN 0.293 nan 8.210 nan 0.000 0.432 104 A N 7.039 129.986 122.820 0.211 0.000 2.517 104 A HA 0.717 5.034 4.320 -0.005 0.000 0.297 104 A C -2.082 175.726 177.584 0.373 0.000 1.050 104 A CA -0.444 51.787 52.037 0.324 0.000 0.694 104 A CB 1.556 20.647 19.000 0.151 0.000 1.277 104 A HN 0.623 nan 8.150 nan 0.000 0.400 105 L N 1.798 123.298 121.223 0.462 0.000 2.334 105 L HA 0.689 5.026 4.340 -0.005 0.000 0.275 105 L C -0.875 176.269 176.870 0.457 0.000 1.036 105 L CA -0.647 54.443 54.840 0.416 0.000 0.807 105 L CB 1.643 43.879 42.059 0.295 0.000 1.231 105 L HN 0.658 nan 8.230 nan 0.000 0.438 106 L N 3.205 124.690 121.223 0.438 0.000 2.385 106 L HA 0.510 4.847 4.340 -0.005 0.000 0.273 106 L C -0.557 176.436 176.870 0.205 0.000 0.990 106 L CA -0.636 54.360 54.840 0.260 0.000 0.821 106 L CB 2.017 44.170 42.059 0.156 0.000 1.279 106 L HN 0.467 nan 8.230 nan 0.000 0.412 107 K N 3.726 124.078 120.400 -0.081 0.000 2.240 107 K HA 0.541 4.858 4.320 -0.005 0.000 0.271 107 K C -0.783 175.638 176.600 -0.298 0.000 1.018 107 K CA -0.604 55.382 56.287 -0.502 0.000 0.874 107 K CB 1.028 33.062 32.500 -0.777 0.000 1.098 107 K HN 0.538 nan 8.250 nan 0.000 0.458 108 L N 4.832 125.894 121.223 -0.270 0.000 2.416 108 L HA 0.069 4.406 4.340 -0.005 0.000 0.272 108 L C 1.594 178.370 176.870 -0.156 0.000 1.161 108 L CA -0.061 54.690 54.840 -0.149 0.000 0.845 108 L CB 0.661 42.662 42.059 -0.095 0.000 1.119 108 L HN 0.780 nan 8.230 nan 0.000 0.464 109 K N 2.598 122.936 120.400 -0.103 0.000 2.113 109 K HA -0.080 4.237 4.320 -0.005 0.000 0.208 109 K C 0.176 176.729 176.600 -0.079 0.000 1.047 109 K CA 1.485 57.719 56.287 -0.088 0.000 0.928 109 K CB 0.254 32.719 32.500 -0.058 0.000 0.716 109 K HN 0.539 nan 8.250 nan 0.000 0.446 110 R N 0.036 120.496 120.500 -0.066 0.000 2.604 110 R HA 0.309 4.646 4.340 -0.005 0.000 0.281 110 R C -2.736 173.537 176.300 -0.043 0.000 1.020 110 R CA -2.250 53.820 56.100 -0.050 0.000 0.899 110 R CB 1.882 32.164 30.300 -0.029 0.000 1.205 110 R HN -0.065 nan 8.270 nan 0.000 0.450 111 P HA 0.001 nan 4.420 nan 0.000 0.264 111 P C -0.518 176.786 177.300 0.006 0.000 1.193 111 P CA -0.129 62.961 63.100 -0.017 0.000 0.763 111 P CB 0.317 32.013 31.700 -0.006 0.000 0.810 112 I N 1.511 122.095 120.570 0.022 0.000 2.834 112 I HA 0.209 4.377 4.170 -0.005 0.000 0.305 112 I C -0.226 175.920 176.117 0.048 0.000 1.008 112 I CA -0.980 60.342 61.300 0.036 0.000 1.273 112 I CB 0.658 38.687 38.000 0.049 0.000 1.432 112 I HN -0.378 nan 8.210 nan 0.000 0.557 113 E N 3.088 123.318 120.200 0.049 0.000 2.200 113 E HA 0.237 4.584 4.350 -0.005 0.000 0.283 113 E C -0.440 176.204 176.600 0.074 0.000 1.015 113 E CA -0.494 55.939 56.400 0.055 0.000 0.819 113 E CB 0.408 30.135 29.700 0.044 0.000 1.081 113 E HN -0.060 nan 8.360 nan 0.000 0.397 114 L N 2.140 123.417 121.223 0.090 0.000 2.453 114 L HA 0.263 4.600 4.340 -0.005 0.000 0.261 114 L C 0.795 177.722 176.870 0.095 0.000 1.179 114 L CA 0.106 55.018 54.840 0.121 0.000 0.813 114 L CB 0.614 42.778 42.059 0.175 0.000 1.110 114 L HN 0.678 nan 8.230 nan 0.000 0.466 115 S N -1.173 114.582 115.700 0.091 0.000 3.070 115 S HA 0.265 4.732 4.470 -0.005 0.000 0.320 115 S C 0.016 174.594 174.600 -0.037 0.000 1.215 115 S CA -0.633 57.602 58.200 0.058 0.000 0.956 115 S CB 0.987 64.264 63.200 0.129 0.000 1.337 115 S HN 0.524 nan 8.310 nan 0.000 0.639 116 D N -0.122 120.216 120.400 -0.103 0.000 2.277 116 D HA 0.195 4.832 4.640 -0.005 0.000 0.208 116 D C 0.559 176.481 176.300 -0.629 0.000 0.962 116 D CA 1.180 54.933 54.000 -0.412 0.000 0.865 116 D CB -0.195 40.247 40.800 -0.597 0.000 0.939 116 D HN 0.549 nan 8.370 nan 0.000 0.510 117 Y N -0.702 119.563 120.300 -0.058 0.000 2.481 117 Y HA 0.386 4.933 4.550 -0.005 0.000 0.247 117 Y C 0.464 176.344 175.900 -0.033 0.000 1.151 117 Y CA -0.208 57.855 58.100 -0.060 0.000 1.238 117 Y CB 0.969 39.400 38.460 -0.048 0.000 1.179 117 Y HN -0.193 nan 8.280 nan 0.000 0.524 118 I N 0.779 121.419 120.570 0.116 0.000 2.493 118 I HA 0.283 4.450 4.170 -0.005 0.000 0.279 118 I C -1.292 174.947 176.117 0.203 0.000 1.045 118 I CA -0.426 60.956 61.300 0.137 0.000 1.106 118 I CB 1.191 39.272 38.000 0.135 0.000 1.216 118 I HN 0.040 nan 8.210 nan 0.000 0.459 119 H N 7.350 126.464 119.070 0.073 0.000 3.029 119 H HA 0.470 5.023 4.556 -0.005 0.000 0.358 119 H C -2.890 172.608 175.328 0.284 0.000 1.129 119 H CA -1.329 54.800 56.048 0.135 0.000 1.230 119 H CB 3.136 32.956 29.762 0.096 0.000 1.827 119 H HN 0.186 nan 8.280 nan 0.000 0.530 120 P HA 0.104 nan 4.420 nan 0.000 0.274 120 P C -0.557 176.759 177.300 0.027 0.000 1.231 120 P CA -0.258 62.865 63.100 0.038 0.000 0.790 120 P CB 1.753 33.410 31.700 -0.072 0.000 0.951 121 V N 2.903 122.762 119.914 -0.091 0.000 2.837 121 V HA 0.301 4.418 4.120 -0.005 0.000 0.310 121 V C -0.083 175.799 176.094 -0.353 0.000 1.059 121 V CA -0.456 61.496 62.300 -0.581 0.000 1.004 121 V CB 1.285 32.428 31.823 -1.135 0.000 1.045 121 V HN 0.705 nan 8.190 nan 0.000 0.465 122 C N 5.104 124.149 119.300 -0.424 0.000 2.443 122 C HA 0.539 4.996 4.460 -0.005 0.000 0.369 122 C C 0.148 175.057 174.990 -0.133 0.000 1.241 122 C CA -0.895 57.927 59.018 -0.326 0.000 2.413 122 C CB 0.258 27.615 27.740 -0.638 0.000 2.451 122 C HN 0.752 nan 8.230 nan 0.000 0.595 123 L N 3.756 124.998 121.223 0.031 0.000 2.322 123 L HA 0.428 4.766 4.340 -0.005 0.000 0.279 123 L C -1.812 175.266 176.870 0.347 0.000 1.036 123 L CA -1.331 53.609 54.840 0.166 0.000 0.807 123 L CB 1.264 43.395 42.059 0.120 0.000 1.226 123 L HN 0.481 nan 8.230 nan 0.000 0.433 124 P HA 0.113 nan 4.420 nan 0.000 0.274 124 P C -1.597 175.823 177.300 0.200 0.000 1.237 124 P CA -0.287 62.941 63.100 0.213 0.000 0.793 124 P CB 1.066 32.804 31.700 0.063 0.000 0.977 125 D N 0.308 120.692 120.400 -0.026 0.000 2.525 125 D HA 0.215 4.852 4.640 -0.005 0.000 0.249 125 D C 0.964 177.100 176.300 -0.274 0.000 1.072 125 D CA -0.818 53.211 54.000 0.048 0.000 1.067 125 D CB 0.854 41.681 40.800 0.045 0.000 1.282 125 D HN 0.008 nan 8.370 nan 0.000 0.587 126 K N -0.047 120.293 120.400 -0.100 0.000 2.032 126 K HA -0.261 4.056 4.320 -0.005 0.000 0.218 126 K C 2.080 178.499 176.600 -0.301 0.000 1.054 126 K CA 2.179 58.337 56.287 -0.215 0.000 0.941 126 K CB -0.379 32.145 32.500 0.040 0.000 0.720 126 K HN 0.501 nan 8.250 nan 0.000 0.449 127 Q N -0.604 119.078 119.800 -0.196 0.000 2.061 127 Q HA -0.075 4.262 4.340 -0.005 0.000 0.204 127 Q C 0.143 175.980 176.000 -0.271 0.000 0.984 127 Q CA 1.471 57.163 55.803 -0.186 0.000 0.846 127 Q CB -0.324 28.337 28.738 -0.129 0.000 0.902 127 Q HN 0.232 nan 8.270 nan 0.000 0.421 128 T N 1.642 115.981 114.554 -0.359 0.000 2.784 128 T HA 0.146 4.493 4.350 -0.005 0.000 0.291 128 T C 0.844 175.274 174.700 -0.451 0.000 0.942 128 T CA 0.356 62.178 62.100 -0.462 0.000 1.161 128 T CB 0.325 68.748 68.868 -0.742 0.000 0.885 128 T HN 0.327 nan 8.240 nan 0.000 0.534 129 L N 1.345 122.340 121.223 -0.379 0.000 2.346 129 L HA -0.162 4.175 4.340 -0.005 0.000 0.468 129 L C 0.711 177.440 176.870 -0.234 0.000 0.714 129 L CA 0.544 55.259 54.840 -0.210 0.000 3.079 129 L CB -1.094 40.859 42.059 -0.177 0.000 0.758 129 L HN 0.512 nan 8.230 nan 0.000 0.731 130 L N 2.965 123.989 121.223 -0.331 0.000 2.388 130 L HA 0.130 4.467 4.340 -0.005 0.000 0.252 130 L C -0.149 176.621 176.870 -0.166 0.000 1.357 130 L CA 0.308 54.987 54.840 -0.267 0.000 1.214 130 L CB -0.541 41.380 42.059 -0.230 0.000 1.392 130 L HN 0.141 nan 8.230 nan 0.000 0.432 131 H N 0.915 119.722 119.070 -0.438 0.000 2.600 131 H HA 0.487 5.040 4.556 -0.005 0.000 0.357 131 H C 0.092 175.077 175.328 -0.572 0.000 1.106 131 H CA -1.244 54.422 56.048 -0.636 0.000 1.193 131 H CB 1.667 30.731 29.762 -1.164 0.000 1.594 131 H HN 0.419 nan 8.280 nan 0.000 0.526 132 A N 1.239 123.893 122.820 -0.278 0.000 2.555 132 A HA 0.399 4.717 4.320 -0.005 0.000 0.233 132 A C 1.531 179.013 177.584 -0.171 0.000 1.060 132 A CA 1.120 53.033 52.037 -0.206 0.000 0.759 132 A CB -0.597 18.301 19.000 -0.170 0.000 0.995 132 A HN 1.179 nan 8.150 nan 0.000 0.506 133 G N 0.482 109.249 108.800 -0.054 0.000 2.299 133 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.237 133 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.237 133 G C 0.140 175.182 174.900 0.237 0.000 1.027 133 G CA 0.297 45.436 45.100 0.066 0.000 0.619 133 G HN 0.730 nan 8.290 nan 0.000 0.513 134 F N 2.222 122.155 119.950 -0.028 0.000 2.459 134 F HA 0.549 5.073 4.527 -0.005 0.000 0.346 134 F C 1.163 176.944 175.800 -0.033 0.000 1.128 134 F CA -0.640 57.338 58.000 -0.037 0.000 1.268 134 F CB 0.764 39.725 39.000 -0.065 0.000 1.161 134 F HN 0.035 nan 8.300 nan 0.000 0.583 135 K N 0.981 121.449 120.400 0.114 0.000 2.123 135 K HA 0.693 5.011 4.320 -0.005 0.000 0.259 135 K C 0.276 176.882 176.600 0.011 0.000 0.960 135 K CA -0.673 55.650 56.287 0.060 0.000 0.872 135 K CB 1.822 34.337 32.500 0.026 0.000 1.079 135 K HN 0.797 nan 8.250 nan 0.000 0.440 136 G N 0.756 109.521 108.800 -0.058 0.000 2.816 136 G HA2 0.553 4.510 3.960 -0.005 0.000 0.288 136 G HA3 0.553 4.510 3.960 -0.005 0.000 0.288 136 G C -1.452 173.135 174.900 -0.522 0.000 1.334 136 G CA -0.637 44.195 45.100 -0.448 0.000 0.978 136 G HN 0.510 nan 8.290 nan 0.000 0.493 137 R N -0.633 119.517 120.500 -0.584 0.000 2.621 137 R HA 0.637 4.974 4.340 -0.005 0.000 0.292 137 R C -1.595 174.529 176.300 -0.292 0.000 0.969 137 R CA -0.447 55.489 56.100 -0.273 0.000 0.887 137 R CB 2.147 32.446 30.300 -0.002 0.000 1.180 137 R HN 0.355 nan 8.270 nan 0.000 0.450 138 V N 2.647 122.488 119.914 -0.121 0.000 2.604 138 V HA 0.585 4.702 4.120 -0.005 0.000 0.305 138 V C -0.348 175.743 176.094 -0.005 0.000 1.043 138 V CA -0.733 61.581 62.300 0.023 0.000 0.888 138 V CB 1.871 33.805 31.823 0.184 0.000 0.995 138 V HN 0.995 nan 8.190 nan 0.000 0.429 139 T N 0.266 114.809 114.554 -0.018 0.000 2.909 139 T HA 0.943 5.290 4.350 -0.005 0.000 0.299 139 T C -0.219 174.375 174.700 -0.177 0.000 1.073 139 T CA -0.291 61.728 62.100 -0.134 0.000 0.999 139 T CB 2.077 70.826 68.868 -0.198 0.000 1.098 139 T HN 1.422 nan 8.240 nan 0.000 0.477 140 G N -0.034 108.579 108.800 -0.311 0.000 2.451 140 G HA2 0.457 4.414 3.960 -0.005 0.000 0.292 140 G HA3 0.457 4.414 3.960 -0.005 0.000 0.292 140 G C -1.347 173.312 174.900 -0.402 0.000 1.427 140 G CA -0.824 44.089 45.100 -0.311 0.000 0.792 140 G HN 0.649 nan 8.290 nan 0.000 0.498 141 W N 1.067 122.381 121.300 0.023 0.000 2.966 141 W HA 0.382 5.039 4.660 -0.006 0.000 0.406 141 W C 1.013 177.545 176.519 0.021 0.000 1.027 141 W CA -0.259 57.094 57.345 0.013 0.000 1.930 141 W CB 0.883 30.360 29.460 0.028 0.000 1.144 141 W HN 0.781 nan 8.180 nan 0.000 0.626 142 G N 1.031 109.920 108.800 0.149 0.000 2.634 142 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.255 142 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.255 142 G C -0.317 174.603 174.900 0.034 0.000 1.205 142 G CA -0.777 44.385 45.100 0.103 0.000 0.884 142 G HN -0.372 nan 8.290 nan 0.000 0.549 143 N N 0.001 118.684 118.700 -0.028 0.000 2.294 143 N HA -0.025 4.712 4.740 -0.005 0.000 0.248 143 N C 0.968 176.424 175.510 -0.091 0.000 1.242 143 N CA -0.046 52.925 53.050 -0.132 0.000 0.848 143 N CB 0.664 38.988 38.487 -0.272 0.000 1.084 143 N HN -0.085 nan 8.380 nan 0.000 0.457 144 R N 0.971 121.411 120.500 -0.099 0.000 2.310 144 R HA 0.168 4.505 4.340 -0.005 0.000 0.202 144 R C 0.052 176.308 176.300 -0.072 0.000 0.933 144 R CA 0.273 56.334 56.100 -0.064 0.000 1.054 144 R CB 0.321 30.592 30.300 -0.048 0.000 0.985 144 R HN 0.351 nan 8.270 nan 0.000 0.489 145 R N -0.736 119.695 120.500 -0.115 0.000 2.781 145 R HA 0.146 4.484 4.340 -0.005 0.000 0.269 145 R C 0.276 176.496 176.300 -0.134 0.000 1.025 145 R CA -0.623 55.415 56.100 -0.102 0.000 0.914 145 R CB 0.960 31.201 30.300 -0.099 0.000 1.236 145 R HN -0.089 nan 8.270 nan 0.000 0.465 146 E N 0.526 120.674 120.200 -0.087 0.000 2.008 146 E HA -0.013 4.334 4.350 -0.005 0.000 0.191 146 E C -0.220 176.324 176.600 -0.094 0.000 0.986 146 E CA 1.317 57.675 56.400 -0.070 0.000 0.807 146 E CB 0.137 29.825 29.700 -0.020 0.000 0.766 146 E HN 0.513 nan 8.360 nan 0.000 0.450 147 T N -0.286 114.231 114.554 -0.061 0.000 2.922 147 T HA 0.135 4.482 4.350 -0.005 0.000 0.285 147 T C -0.894 173.765 174.700 -0.068 0.000 1.005 147 T CA -0.502 61.594 62.100 -0.006 0.000 1.061 147 T CB 0.514 69.415 68.868 0.054 0.000 1.007 147 T HN 0.154 nan 8.240 nan 0.000 0.502 148 W N 2.440 123.756 121.300 0.027 0.000 2.655 148 W HA 0.331 4.992 4.660 0.001 0.000 0.333 148 W C 0.754 177.287 176.519 0.023 0.000 1.382 148 W CA -0.111 57.249 57.345 0.026 0.000 1.398 148 W CB -0.080 29.394 29.460 0.023 0.000 1.481 148 W HN 0.588 nan 8.180 nan 0.000 0.526 149 E N 2.120 122.323 120.200 0.004 0.000 2.277 149 E HA 0.040 4.387 4.350 -0.005 0.000 0.274 149 E C 0.785 177.363 176.600 -0.037 0.000 1.022 149 E CA -0.287 56.115 56.400 0.003 0.000 0.853 149 E CB 1.354 31.072 29.700 0.031 0.000 1.086 149 E HN -0.146 nan 8.360 nan 0.000 0.397 150 V N 2.105 121.965 119.914 -0.089 0.000 2.231 150 V HA -0.208 3.909 4.120 -0.005 0.000 0.248 150 V C 0.986 176.976 176.094 -0.173 0.000 1.054 150 V CA 1.355 63.524 62.300 -0.218 0.000 1.015 150 V CB -0.264 31.254 31.823 -0.510 0.000 0.638 150 V HN 0.006 nan 8.190 nan 0.000 0.444 151 Q N 1.621 121.361 119.800 -0.100 0.000 2.286 151 Q HA 0.288 4.625 4.340 -0.005 0.000 0.257 151 Q C -2.150 173.873 176.000 0.039 0.000 0.941 151 Q CA -1.597 54.202 55.803 -0.007 0.000 0.912 151 Q CB 0.457 29.244 28.738 0.082 0.000 1.192 151 Q HN 0.030 nan 8.270 nan 0.000 0.410 152 P HA 0.041 nan 4.420 nan 0.000 0.274 152 P C 1.416 178.782 177.300 0.111 0.000 1.237 152 P CA -0.410 62.736 63.100 0.077 0.000 0.793 152 P CB 1.071 32.819 31.700 0.080 0.000 0.977 153 S N 1.194 116.949 115.700 0.091 0.000 2.406 153 S HA 0.023 4.490 4.470 -0.005 0.000 0.224 153 S C 0.960 175.634 174.600 0.122 0.000 1.030 153 S CA 0.471 58.727 58.200 0.092 0.000 0.958 153 S CB -0.344 62.900 63.200 0.073 0.000 0.811 153 S HN 0.206 nan 8.310 nan 0.000 0.489 154 V N 0.025 120.007 119.914 0.113 0.000 3.155 154 V HA 0.373 4.490 4.120 -0.005 0.000 0.313 154 V C -0.471 175.636 176.094 0.022 0.000 1.162 154 V CA -1.265 61.072 62.300 0.061 0.000 1.048 154 V CB 0.145 31.916 31.823 -0.087 0.000 1.092 154 V HN -0.696 nan 8.190 nan 0.000 0.447 155 L N 2.796 123.904 121.223 -0.193 0.000 2.540 155 L HA 0.190 4.527 4.340 -0.005 0.000 0.276 155 L C 0.278 176.922 176.870 -0.376 0.000 1.212 155 L CA 0.735 55.233 54.840 -0.571 0.000 0.893 155 L CB 0.031 41.708 42.059 -0.636 0.000 1.138 155 L HN -0.100 nan 8.230 nan 0.000 0.491 156 Q N 4.047 123.638 119.800 -0.348 0.000 2.226 156 Q HA 0.662 4.999 4.340 -0.005 0.000 0.256 156 Q C -0.988 174.908 176.000 -0.174 0.000 0.962 156 Q CA -0.716 54.974 55.803 -0.189 0.000 0.887 156 Q CB 2.257 30.924 28.738 -0.117 0.000 1.282 156 Q HN 0.539 nan 8.270 nan 0.000 0.449 157 V N -0.357 119.495 119.914 -0.102 0.000 2.914 157 V HA 0.798 4.915 4.120 -0.005 0.000 0.314 157 V C -0.534 175.544 176.094 -0.028 0.000 1.084 157 V CA -0.922 61.332 62.300 -0.076 0.000 0.963 157 V CB 2.196 33.982 31.823 -0.062 0.000 1.025 157 V HN 0.507 nan 8.190 nan 0.000 0.432 158 V N 1.950 121.859 119.914 -0.009 0.000 2.950 158 V HA 0.520 4.637 4.120 -0.005 0.000 0.295 158 V C -1.634 174.476 176.094 0.027 0.000 1.297 158 V CA -0.433 61.885 62.300 0.031 0.000 0.962 158 V CB 2.533 34.389 31.823 0.055 0.000 1.081 158 V HN 1.008 nan 8.190 nan 0.000 0.432 159 N N 6.111 124.844 118.700 0.054 0.000 2.400 159 N HA 0.742 5.479 4.740 -0.005 0.000 0.288 159 N C -1.126 174.419 175.510 0.059 0.000 1.024 159 N CA -0.232 52.838 53.050 0.034 0.000 0.894 159 N CB 2.173 40.694 38.487 0.057 0.000 1.173 159 N HN 0.570 nan 8.380 nan 0.000 0.487 160 L N 1.955 123.177 121.223 -0.001 0.000 2.371 160 L HA 0.589 4.926 4.340 -0.005 0.000 0.262 160 L C -2.529 174.305 176.870 -0.060 0.000 1.006 160 L CA -2.084 52.708 54.840 -0.080 0.000 0.818 160 L CB 2.882 44.957 42.059 0.025 0.000 1.354 160 L HN 0.212 nan 8.230 nan 0.000 0.415 161 P HA 0.298 nan 4.420 nan 0.000 0.292 161 P C -0.828 176.434 177.300 -0.063 0.000 1.287 161 P CA -0.423 62.617 63.100 -0.101 0.000 0.800 161 P CB 0.794 32.387 31.700 -0.178 0.000 0.945 162 L N 3.059 124.258 121.223 -0.040 0.000 2.455 162 L HA 0.151 4.488 4.340 -0.005 0.000 0.272 162 L C 0.405 177.185 176.870 -0.150 0.000 1.174 162 L CA -0.082 54.661 54.840 -0.162 0.000 0.869 162 L CB 0.341 42.255 42.059 -0.241 0.000 1.130 162 L HN 0.121 nan 8.230 nan 0.000 0.474 163 V N 3.041 122.848 119.914 -0.180 0.000 2.716 163 V HA 0.151 4.268 4.120 -0.005 0.000 0.304 163 V C -0.041 175.929 176.094 -0.206 0.000 1.053 163 V CA -0.832 61.348 62.300 -0.201 0.000 0.984 163 V CB 1.991 33.617 31.823 -0.328 0.000 1.021 163 V HN 0.673 nan 8.190 nan 0.000 0.467 164 E N 2.145 122.236 120.200 -0.183 0.000 2.376 164 E HA 0.109 4.456 4.350 -0.005 0.000 0.266 164 E C 1.040 177.556 176.600 -0.139 0.000 1.009 164 E CA 0.121 56.434 56.400 -0.145 0.000 0.902 164 E CB 0.239 29.869 29.700 -0.117 0.000 0.972 164 E HN 0.470 nan 8.360 nan 0.000 0.439 165 R N 4.445 124.891 120.500 -0.090 0.000 2.119 165 R HA -0.182 4.155 4.340 -0.005 0.000 0.246 165 R C -0.850 175.429 176.300 -0.035 0.000 1.146 165 R CA 1.760 57.834 56.100 -0.043 0.000 0.962 165 R CB -0.808 29.489 30.300 -0.005 0.000 0.863 165 R HN 0.455 nan 8.270 nan 0.000 0.442 166 P HA -0.121 nan 4.420 nan 0.000 0.215 166 P C 1.240 178.517 177.300 -0.038 0.000 1.153 166 P CA 1.127 64.211 63.100 -0.027 0.000 0.853 166 P CB 0.076 31.758 31.700 -0.030 0.000 0.788 167 V N -0.876 118.981 119.914 -0.094 0.000 2.427 167 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 167 V C 2.517 178.482 176.094 -0.215 0.000 1.051 167 V CA 1.805 64.015 62.300 -0.150 0.000 1.048 167 V CB -1.526 30.149 31.823 -0.246 0.000 0.666 167 V HN 0.210 nan 8.190 nan 0.000 0.456 168 c N -0.107 118.354 118.600 -0.231 0.000 2.413 168 c HA -0.191 4.376 4.570 -0.005 0.000 0.277 168 c C 2.823 177.000 174.090 0.145 0.000 1.228 168 c CA 1.582 57.838 56.329 -0.122 0.000 1.731 168 c CB -0.905 41.578 42.510 -0.044 0.000 2.042 168 c HN 0.602 nan 8.230 nan 0.000 0.468 169 K N 1.252 121.719 120.400 0.112 0.000 2.009 169 K HA -0.178 4.140 4.320 -0.005 0.000 0.210 169 K C 2.069 178.736 176.600 0.112 0.000 1.049 169 K CA 1.881 58.242 56.287 0.125 0.000 0.929 169 K CB -0.405 32.140 32.500 0.074 0.000 0.714 169 K HN 0.405 nan 8.250 nan 0.000 0.440 170 A N 0.916 123.783 122.820 0.078 0.000 2.131 170 A HA -0.143 4.174 4.320 -0.005 0.000 0.220 170 A C 2.040 179.702 177.584 0.130 0.000 1.158 170 A CA 2.043 54.131 52.037 0.084 0.000 0.665 170 A CB -0.577 18.459 19.000 0.061 0.000 0.795 170 A HN 0.623 nan 8.150 nan 0.000 0.460 171 S N -0.722 115.090 115.700 0.187 0.000 2.414 171 S HA 0.017 4.484 4.470 -0.005 0.000 0.227 171 S C 1.047 175.799 174.600 0.254 0.000 1.022 171 S CA 0.994 59.359 58.200 0.275 0.000 0.958 171 S CB -0.788 62.691 63.200 0.465 0.000 0.797 171 S HN 0.767 nan 8.310 nan 0.000 0.493 172 T N -1.379 113.320 114.554 0.242 0.000 2.932 172 T HA 0.584 4.931 4.350 -0.005 0.000 0.289 172 T C 0.103 174.872 174.700 0.115 0.000 1.039 172 T CA -1.016 61.201 62.100 0.196 0.000 1.024 172 T CB 1.996 70.998 68.868 0.224 0.000 1.090 172 T HN 0.112 nan 8.240 nan 0.000 0.496 173 R N 0.306 120.855 120.500 0.082 0.000 2.310 173 R HA 0.281 4.618 4.340 -0.005 0.000 0.202 173 R C 0.300 176.597 176.300 -0.005 0.000 0.933 173 R CA 0.023 56.144 56.100 0.036 0.000 1.054 173 R CB -0.138 30.178 30.300 0.027 0.000 0.985 173 R HN 0.595 nan 8.270 nan 0.000 0.489 174 I N 0.770 121.332 120.570 -0.013 0.000 2.664 174 I HA 0.182 4.349 4.170 -0.005 0.000 0.308 174 I C 0.360 176.433 176.117 -0.073 0.000 0.984 174 I CA -0.767 60.474 61.300 -0.098 0.000 1.213 174 I CB 1.328 39.191 38.000 -0.229 0.000 1.379 174 I HN 0.084 nan 8.210 nan 0.000 0.501 175 R N 4.508 124.943 120.500 -0.108 0.000 2.325 175 R HA 0.250 4.587 4.340 -0.005 0.000 0.323 175 R C -0.487 175.778 176.300 -0.058 0.000 1.177 175 R CA -0.556 55.500 56.100 -0.073 0.000 1.018 175 R CB 0.038 30.284 30.300 -0.090 0.000 1.070 175 R HN 0.342 nan 8.270 nan 0.000 0.495 176 I N 2.974 123.545 120.570 0.001 0.000 3.004 176 I HA 0.081 4.248 4.170 -0.005 0.000 0.287 176 I C 1.278 177.428 176.117 0.054 0.000 1.144 176 I CA 0.274 61.612 61.300 0.064 0.000 1.353 176 I CB 0.937 39.030 38.000 0.154 0.000 1.417 176 I HN 0.751 nan 8.210 nan 0.000 0.602 177 T N 1.236 115.841 114.554 0.085 0.000 2.669 177 T HA 0.298 4.645 4.350 -0.005 0.000 0.283 177 T C 0.709 175.455 174.700 0.077 0.000 1.019 177 T CA -0.736 61.393 62.100 0.049 0.000 1.039 177 T CB 1.212 70.087 68.868 0.012 0.000 1.374 177 T HN 0.028 nan 8.240 nan 0.000 0.523 178 D N -0.202 120.218 120.400 0.033 0.000 2.349 178 D HA 0.084 4.721 4.640 -0.005 0.000 0.215 178 D C 1.120 177.421 176.300 0.001 0.000 1.016 178 D CA 0.091 54.100 54.000 0.015 0.000 0.870 178 D CB 0.377 41.154 40.800 -0.037 0.000 0.917 178 D HN 0.050 nan 8.370 nan 0.000 0.524 179 N N 1.066 119.792 118.700 0.043 0.000 2.295 179 N HA 0.185 4.923 4.740 -0.005 0.000 0.221 179 N C -0.392 175.238 175.510 0.200 0.000 1.129 179 N CA 0.111 53.209 53.050 0.080 0.000 0.836 179 N CB 0.353 38.841 38.487 0.001 0.000 1.040 179 N HN 0.204 nan 8.380 nan 0.000 0.494 180 M N -0.058 119.701 119.600 0.265 0.000 2.465 180 M HA 0.396 4.873 4.480 -0.005 0.000 0.284 180 M C -1.696 174.824 176.300 0.366 0.000 1.212 180 M CA -0.777 54.686 55.300 0.272 0.000 0.910 180 M CB 1.169 33.951 32.600 0.303 0.000 1.725 180 M HN -0.328 nan 8.290 nan 0.000 0.477 181 F N 0.589 120.647 119.950 0.180 0.000 2.640 181 F HA 0.910 5.435 4.527 -0.004 0.000 0.324 181 F C -1.406 174.299 175.800 -0.159 0.000 1.077 181 F CA -1.788 56.218 58.000 0.010 0.000 0.965 181 F CB 0.813 39.750 39.000 -0.106 0.000 1.351 181 F HN 0.350 nan 8.300 nan 0.000 0.487 182 c N 1.420 120.024 118.600 0.006 0.000 2.707 182 c HA 1.019 5.586 4.570 -0.005 0.000 0.313 182 c C -0.691 173.318 174.090 -0.133 0.000 1.209 182 c CA -0.158 55.951 56.329 -0.366 0.000 1.635 182 c CB 0.716 42.602 42.510 -1.041 0.000 2.206 182 c HN 1.566 nan 8.230 nan 0.000 0.485 183 A N 1.814 124.603 122.820 -0.052 0.000 2.488 183 A HA 0.735 5.052 4.320 -0.005 0.000 0.298 183 A C -1.594 176.046 177.584 0.094 0.000 1.044 183 A CA -0.399 51.624 52.037 -0.023 0.000 0.693 183 A CB 0.680 19.606 19.000 -0.123 0.000 1.272 183 A HN 0.893 nan 8.150 nan 0.000 0.402 184 Y N 1.189 121.530 120.300 0.067 0.000 2.307 184 Y HA 0.311 4.858 4.550 -0.005 0.000 0.324 184 Y C 1.485 177.394 175.900 0.016 0.000 1.238 184 Y CA -0.005 58.131 58.100 0.060 0.000 1.280 184 Y CB 1.303 39.778 38.460 0.026 0.000 1.248 184 Y HN 0.746 nan 8.280 nan 0.000 0.508 185 K N 1.087 121.637 120.400 0.251 0.000 2.418 185 K HA 0.046 4.363 4.320 -0.005 0.000 0.195 185 K C -0.370 176.284 176.600 0.091 0.000 1.035 185 K CA 0.129 56.516 56.287 0.166 0.000 1.003 185 K CB 0.153 32.770 32.500 0.196 0.000 0.793 185 K HN 0.370 nan 8.250 nan 0.000 0.494 186 K N 1.399 121.631 120.400 -0.281 0.000 7.008 186 K HA -0.142 4.175 4.320 -0.005 0.000 0.643 186 K C -0.622 175.762 176.600 -0.361 0.000 2.544 186 K CA 0.352 56.337 56.287 -0.504 0.000 1.902 186 K CB -0.192 31.630 32.500 -1.131 0.000 1.909 186 K HN 0.053 nan 8.250 nan 0.000 0.285 187 R N 0.334 120.750 120.500 -0.140 0.000 3.055 187 R HA 0.799 5.136 4.340 -0.005 0.000 0.231 187 R C 0.052 176.459 176.300 0.178 0.000 1.443 187 R CA -0.650 55.485 56.100 0.058 0.000 1.063 187 R CB 1.809 32.118 30.300 0.015 0.000 1.514 187 R HN 0.839 nan 8.270 nan 0.000 0.510 188 G N 0.793 109.680 108.800 0.146 0.000 2.521 188 G HA2 0.224 4.181 3.960 -0.005 0.000 0.589 188 G HA3 0.224 4.181 3.960 -0.005 0.000 0.589 188 G C -1.952 173.019 174.900 0.118 0.000 1.501 188 G CA -0.678 44.505 45.100 0.138 0.000 0.887 188 G HN 0.560 nan 8.290 nan 0.000 0.654 189 D N -0.455 119.998 120.400 0.089 0.000 2.710 189 D HA 0.768 5.405 4.640 -0.005 0.000 0.276 189 D C 0.421 176.768 176.300 0.079 0.000 1.267 189 D CA 0.681 54.734 54.000 0.087 0.000 0.772 189 D CB 1.554 42.381 40.800 0.045 0.000 1.299 189 D HN 1.187 nan 8.370 nan 0.000 0.421 190 A N -0.062 122.808 122.820 0.083 0.000 2.249 190 A HA 0.765 5.082 4.320 -0.005 0.000 0.281 190 A C 0.040 177.640 177.584 0.026 0.000 1.127 190 A CA -0.018 52.054 52.037 0.058 0.000 0.833 190 A CB 0.584 19.602 19.000 0.029 0.000 1.140 190 A HN 0.739 nan 8.150 nan 0.000 0.502 191 c N -1.992 116.624 118.600 0.028 0.000 3.253 191 c HA 0.521 5.088 4.570 -0.005 0.000 0.362 191 c C -1.114 173.006 174.090 0.050 0.000 1.487 191 c CA -0.611 55.733 56.329 0.025 0.000 1.179 191 c CB 0.379 42.889 42.510 0.000 0.000 1.660 191 c HN 0.979 nan 8.230 nan 0.000 0.438 192 E N 0.605 120.837 120.200 0.055 0.000 2.493 192 E HA 0.410 4.757 4.350 -0.005 0.000 0.255 192 E C 0.914 177.578 176.600 0.107 0.000 0.999 192 E CA 2.096 58.555 56.400 0.098 0.000 0.934 192 E CB 0.116 29.888 29.700 0.120 0.000 0.940 192 E HN 1.361 nan 8.360 nan 0.000 0.473 193 G N 3.512 112.393 108.800 0.135 0.000 2.253 193 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.209 193 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.209 193 G C 0.707 175.698 174.900 0.151 0.000 0.997 193 G CA 0.082 45.272 45.100 0.151 0.000 0.640 193 G HN 0.549 nan 8.290 nan 0.000 0.496 194 D N 1.241 121.715 120.400 0.122 0.000 2.348 194 D HA 0.174 4.811 4.640 -0.005 0.000 0.211 194 D C 1.444 177.815 176.300 0.119 0.000 0.998 194 D CA 0.785 54.850 54.000 0.109 0.000 0.873 194 D CB 0.145 40.990 40.800 0.075 0.000 0.925 194 D HN 0.404 nan 8.370 nan 0.000 0.524 195 S N -0.505 115.280 115.700 0.141 0.000 2.559 195 S HA 0.271 4.738 4.470 -0.005 0.000 0.282 195 S C 1.675 176.348 174.600 0.121 0.000 1.336 195 S CA 0.668 58.970 58.200 0.169 0.000 1.037 195 S CB 0.956 64.307 63.200 0.251 0.000 0.853 195 S HN 0.453 nan 8.310 nan 0.000 0.523 196 G N 1.116 109.993 108.800 0.128 0.000 2.347 196 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.247 196 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.247 196 G C 0.480 175.473 174.900 0.154 0.000 1.037 196 G CA 0.109 45.280 45.100 0.118 0.000 0.622 196 G HN 1.217 nan 8.290 nan 0.000 0.521 197 G N 1.703 110.598 108.800 0.158 0.000 2.614 197 G HA2 0.503 4.460 3.960 -0.005 0.000 0.239 197 G HA3 0.503 4.460 3.960 -0.005 0.000 0.239 197 G C -1.585 173.444 174.900 0.214 0.000 1.240 197 G CA 0.178 45.379 45.100 0.168 0.000 0.842 197 G HN 0.473 nan 8.290 nan 0.000 0.584 198 P HA 0.312 nan 4.420 nan 0.000 0.279 198 P C -1.353 176.125 177.300 0.296 0.000 1.252 198 P CA -0.555 62.699 63.100 0.257 0.000 0.811 198 P CB 1.460 33.297 31.700 0.229 0.000 1.035 199 F N 3.365 123.428 119.950 0.190 0.000 2.434 199 F HA 0.375 4.899 4.527 -0.005 0.000 0.355 199 F C -0.599 175.293 175.800 0.152 0.000 1.115 199 F CA -0.681 57.412 58.000 0.155 0.000 1.010 199 F CB 0.691 39.741 39.000 0.083 0.000 1.234 199 F HN 0.151 nan 8.300 nan 0.000 0.439 200 V N 3.864 123.720 119.914 -0.097 0.000 3.096 200 V HA 0.709 4.826 4.120 -0.005 0.000 0.319 200 V C -0.569 175.555 176.094 0.050 0.000 1.103 200 V CA -0.900 61.457 62.300 0.094 0.000 1.016 200 V CB 2.117 34.085 31.823 0.242 0.000 1.090 200 V HN 0.783 nan 8.190 nan 0.000 0.449 201 M N 1.832 121.517 119.600 0.143 0.000 2.484 201 M HA 0.502 4.980 4.480 -0.005 0.000 0.289 201 M C -1.126 175.050 176.300 -0.208 0.000 1.206 201 M CA -0.550 54.736 55.300 -0.024 0.000 0.892 201 M CB 2.905 35.498 32.600 -0.011 0.000 1.712 201 M HN 0.843 nan 8.290 nan 0.000 0.462 202 K N 1.276 121.333 120.400 -0.572 0.000 2.293 202 K HA 0.380 4.697 4.320 -0.005 0.000 0.267 202 K C 0.234 176.581 176.600 -0.422 0.000 1.010 202 K CA -0.119 55.651 56.287 -0.862 0.000 0.875 202 K CB 1.679 33.298 32.500 -1.468 0.000 1.106 202 K HN 0.761 nan 8.250 nan 0.000 0.450 203 S N 3.908 119.480 115.700 -0.213 0.000 2.154 203 S HA -0.162 4.305 4.470 -0.005 0.000 0.154 203 S C 0.948 175.444 174.600 -0.173 0.000 1.392 203 S CA 1.522 59.631 58.200 -0.152 0.000 2.418 203 S CB -0.269 62.919 63.200 -0.020 0.000 0.325 203 S HN 1.025 nan 8.310 nan 0.000 0.348 204 N N 1.277 119.968 118.700 -0.015 0.000 2.456 204 N HA -0.350 4.387 4.740 -0.005 0.000 0.236 204 N C 0.179 175.687 175.510 -0.002 0.000 1.299 204 N CA 2.184 55.240 53.050 0.010 0.000 0.822 204 N CB -2.396 36.121 38.487 0.050 0.000 1.240 204 N HN 0.860 nan 8.380 nan 0.000 0.595 205 N N -2.071 116.604 118.700 -0.040 0.000 2.800 205 N HA -0.217 4.520 4.740 -0.005 0.000 0.250 205 N C -0.893 174.565 175.510 -0.087 0.000 1.078 205 N CA 1.409 54.413 53.050 -0.076 0.000 0.804 205 N CB -0.632 37.835 38.487 -0.033 0.000 1.135 205 N HN 0.718 nan 8.380 nan 0.000 0.565 206 R N -1.104 119.351 120.500 -0.076 0.000 2.691 206 R HA 0.476 4.813 4.340 -0.005 0.000 0.259 206 R C -0.528 175.618 176.300 -0.256 0.000 1.048 206 R CA -0.497 55.545 56.100 -0.096 0.000 1.086 206 R CB 0.581 30.794 30.300 -0.146 0.000 1.166 206 R HN 0.097 nan 8.270 nan 0.000 0.526 207 W N 0.830 121.998 121.300 -0.220 0.000 2.433 207 W HA 0.331 4.988 4.660 -0.005 0.000 0.315 207 W C -0.659 175.550 176.519 -0.517 0.000 1.087 207 W CA -0.066 57.123 57.345 -0.260 0.000 1.205 207 W CB 0.646 29.928 29.460 -0.296 0.000 1.288 207 W HN 0.366 nan 8.180 nan 0.000 0.504 208 Y N 1.186 121.459 120.300 -0.045 0.000 2.468 208 Y HA 0.287 4.834 4.550 -0.005 0.000 0.342 208 Y C 0.128 176.004 175.900 -0.041 0.000 1.021 208 Y CA -1.314 56.743 58.100 -0.072 0.000 1.079 208 Y CB 1.884 40.308 38.460 -0.060 0.000 1.226 208 Y HN 0.284 nan 8.280 nan 0.000 0.460 209 Q N 3.023 122.881 119.800 0.097 0.000 2.331 209 Q HA 0.284 4.621 4.340 -0.005 0.000 0.257 209 Q C -0.166 175.969 176.000 0.225 0.000 0.957 209 Q CA -0.413 55.461 55.803 0.118 0.000 0.923 209 Q CB 0.783 29.548 28.738 0.045 0.000 1.212 209 Q HN 0.789 nan 8.270 nan 0.000 0.443 210 M N 1.762 121.546 119.600 0.307 0.000 2.657 210 M HA 0.292 4.769 4.480 -0.005 0.000 0.262 210 M C 0.747 177.279 176.300 0.386 0.000 1.213 210 M CA 0.591 56.080 55.300 0.315 0.000 1.182 210 M CB 0.241 33.011 32.600 0.284 0.000 1.303 210 M HN 0.596 nan 8.290 nan 0.000 0.501 211 G N 0.307 109.374 108.800 0.444 0.000 2.818 211 G HA2 0.781 4.738 3.960 -0.005 0.000 0.286 211 G HA3 0.781 4.738 3.960 -0.005 0.000 0.286 211 G C -1.327 173.736 174.900 0.273 0.000 1.364 211 G CA -0.509 44.720 45.100 0.215 0.000 0.938 211 G HN 0.145 nan 8.290 nan 0.000 0.490 212 I N 0.480 121.175 120.570 0.209 0.000 2.548 212 I HA 0.213 4.380 4.170 -0.005 0.000 0.287 212 I C -0.138 176.081 176.117 0.170 0.000 1.103 212 I CA -0.883 60.548 61.300 0.219 0.000 1.049 212 I CB 2.344 40.442 38.000 0.163 0.000 1.232 212 I HN 0.166 nan 8.210 nan 0.000 0.429 213 V N 4.644 124.658 119.914 0.167 0.000 2.720 213 V HA -0.008 4.109 4.120 -0.005 0.000 0.307 213 V C 0.829 176.915 176.094 -0.014 0.000 1.071 213 V CA 0.901 63.147 62.300 -0.091 0.000 1.199 213 V CB 1.053 32.877 31.823 0.001 0.000 0.900 213 V HN 0.992 nan 8.190 nan 0.000 0.494 214 S N 3.900 119.523 115.700 -0.129 0.000 3.730 214 S HA 0.331 4.798 4.470 -0.005 0.000 0.218 214 S C -0.252 174.400 174.600 0.086 0.000 1.053 214 S CA 0.136 58.386 58.200 0.084 0.000 0.878 214 S CB 0.596 63.883 63.200 0.146 0.000 1.064 214 S HN 0.909 nan 8.310 nan 0.000 0.583 215 W N 0.548 121.776 121.300 -0.120 0.000 2.961 215 W HA 0.686 5.343 4.660 -0.005 0.000 0.368 215 W C -0.411 176.126 176.519 0.029 0.000 1.213 215 W CA -0.468 56.829 57.345 -0.080 0.000 1.173 215 W CB 0.357 29.744 29.460 -0.122 0.000 1.487 215 W HN 0.712 nan 8.180 nan 0.000 0.585 216 G N 0.060 108.945 108.800 0.143 0.000 2.441 216 G HA2 0.437 4.394 3.960 -0.005 0.000 0.294 216 G HA3 0.437 4.394 3.960 -0.005 0.000 0.294 216 G C -1.881 173.164 174.900 0.242 0.000 1.393 216 G CA -0.870 44.221 45.100 -0.016 0.000 0.796 216 G HN 0.518 nan 8.290 nan 0.000 0.494 220 c N 2.043 120.656 118.600 0.022 0.000 2.641 220 c HA 0.474 5.041 4.570 -0.005 0.000 0.294 220 c C -0.333 173.758 174.090 0.002 0.000 1.496 220 c CA -0.888 55.446 56.329 0.010 0.000 1.672 220 c CB -1.562 40.949 42.510 0.001 0.000 2.763 220 c HN 0.041 nan 8.230 nan 0.000 0.545 221 R N 0.703 121.185 120.500 -0.029 0.000 2.833 221 R HA 0.096 4.433 4.340 -0.005 0.000 0.259 221 R C -1.659 174.603 176.300 -0.062 0.000 1.047 221 R CA -0.329 55.755 56.100 -0.027 0.000 0.916 221 R CB 1.053 31.350 30.300 -0.006 0.000 1.259 221 R HN -0.295 nan 8.270 nan 0.000 0.482 222 D N 1.305 121.678 120.400 -0.044 0.000 2.425 222 D HA 0.002 4.639 4.640 -0.005 0.000 0.247 222 D C 1.399 177.657 176.300 -0.070 0.000 1.147 222 D CA 0.844 54.809 54.000 -0.058 0.000 0.879 222 D CB 0.723 41.509 40.800 -0.023 0.000 1.179 222 D HN 0.368 nan 8.370 nan 0.000 0.456 223 G N 2.266 110.988 108.800 -0.131 0.000 2.225 223 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.254 223 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.254 223 G C 0.400 175.230 174.900 -0.117 0.000 0.988 223 G CA 0.099 45.151 45.100 -0.079 0.000 0.625 223 G HN 0.416 nan 8.290 nan 0.000 0.527 224 K N -0.055 120.213 120.400 -0.221 0.000 2.156 224 K HA 0.741 5.058 4.320 -0.005 0.000 0.254 224 K C -0.644 175.706 176.600 -0.416 0.000 0.950 224 K CA -0.564 55.652 56.287 -0.120 0.000 0.849 224 K CB 1.434 33.930 32.500 -0.008 0.000 1.100 224 K HN 0.246 nan 8.250 nan 0.000 0.434 225 Y N -1.308 118.983 120.300 -0.016 0.000 2.630 225 Y HA 0.545 5.092 4.550 -0.005 0.000 0.337 225 Y C 0.897 176.646 175.900 -0.252 0.000 1.051 225 Y CA -1.098 56.913 58.100 -0.148 0.000 1.121 225 Y CB 1.605 39.901 38.460 -0.273 0.000 1.299 225 Y HN 0.649 nan 8.280 nan 0.000 0.498 226 G N 0.494 109.216 108.800 -0.130 0.000 2.356 226 G HA2 0.555 4.513 3.960 -0.005 0.000 0.322 226 G HA3 0.555 4.513 3.960 -0.005 0.000 0.322 226 G C -1.702 172.879 174.900 -0.531 0.000 1.125 226 G CA -0.366 44.580 45.100 -0.257 0.000 0.885 226 G HN 0.277 nan 8.290 nan 0.000 0.467 227 F N 0.779 120.299 119.950 -0.716 0.000 2.421 227 F HA 0.547 5.071 4.527 -0.005 0.000 0.337 227 F C -0.399 174.960 175.800 -0.735 0.000 1.105 227 F CA -0.513 57.087 58.000 -0.667 0.000 1.049 227 F CB 1.710 40.089 39.000 -1.036 0.000 1.139 227 F HN 0.298 nan 8.300 nan 0.000 0.479 228 Y N 0.863 120.895 120.300 -0.447 0.000 2.485 228 Y HA 0.201 4.749 4.550 -0.003 0.000 0.345 228 Y C 0.340 175.948 175.900 -0.486 0.000 0.998 228 Y CA -1.529 56.246 58.100 -0.541 0.000 1.059 228 Y CB 0.836 38.675 38.460 -1.036 0.000 1.234 228 Y HN -0.066 nan 8.280 nan 0.000 0.461 229 T N 3.749 118.247 114.554 -0.092 0.000 2.930 229 T HA 0.011 4.358 4.350 -0.005 0.000 0.306 229 T C 0.227 174.919 174.700 -0.014 0.000 1.045 229 T CA -0.490 61.618 62.100 0.013 0.000 1.134 229 T CB 0.299 69.220 68.868 0.088 0.000 0.961 229 T HN -0.172 nan 8.240 nan 0.000 0.545 230 H N 3.765 122.863 119.070 0.048 0.000 2.911 230 H HA 0.218 4.771 4.556 -0.005 0.000 0.273 230 H C 0.881 176.323 175.328 0.190 0.000 1.157 230 H CA -0.349 55.816 56.048 0.195 0.000 1.402 230 H CB 0.268 30.165 29.762 0.226 0.000 1.463 230 H HN 0.360 nan 8.280 nan 0.000 0.475 231 V N 6.144 126.233 119.914 0.291 0.000 2.270 231 V HA -0.259 3.858 4.120 -0.005 0.000 0.245 231 V C 2.193 178.494 176.094 0.343 0.000 1.043 231 V CA 1.739 64.211 62.300 0.287 0.000 1.014 231 V CB -0.831 31.139 31.823 0.245 0.000 0.645 231 V HN 0.636 nan 8.190 nan 0.000 0.447 232 F N 1.374 121.500 119.950 0.293 0.000 2.091 232 F HA -0.235 4.289 4.527 -0.005 0.000 0.299 232 F C 2.555 178.497 175.800 0.236 0.000 1.103 232 F CA 1.890 60.040 58.000 0.250 0.000 1.228 232 F CB -0.414 38.722 39.000 0.227 0.000 0.984 232 F HN -0.018 nan 8.300 nan 0.000 0.477 233 R N 0.074 120.660 120.500 0.143 0.000 2.083 233 R HA -0.157 4.180 4.340 -0.005 0.000 0.237 233 R C 2.022 178.240 176.300 -0.138 0.000 1.137 233 R CA 1.894 57.894 56.100 -0.167 0.000 0.951 233 R CB -0.720 29.453 30.300 -0.212 0.000 0.851 233 R HN 0.349 nan 8.270 nan 0.000 0.434 234 L N 0.830 122.061 121.223 0.015 0.000 2.627 234 L HA 0.023 4.361 4.340 -0.005 0.000 0.233 234 L C 2.063 179.007 176.870 0.124 0.000 1.144 234 L CA 0.351 55.239 54.840 0.080 0.000 0.892 234 L CB -0.129 42.005 42.059 0.124 0.000 1.039 234 L HN 0.067 nan 8.230 nan 0.000 0.442 235 K N 0.304 120.698 120.400 -0.011 0.000 2.280 235 K HA -0.172 4.145 4.320 -0.005 0.000 0.202 235 K C 1.961 178.564 176.600 0.005 0.000 1.047 235 K CA 0.854 57.139 56.287 -0.003 0.000 0.942 235 K CB 0.211 32.664 32.500 -0.078 0.000 0.739 235 K HN 0.108 nan 8.250 nan 0.000 0.457 236 K N -0.196 120.208 120.400 0.006 0.000 2.097 236 K HA -0.176 4.141 4.320 -0.005 0.000 0.205 236 K C 1.640 178.291 176.600 0.086 0.000 1.050 236 K CA 1.171 57.472 56.287 0.024 0.000 0.938 236 K CB -0.356 32.157 32.500 0.021 0.000 0.718 236 K HN 0.352 nan 8.250 nan 0.000 0.442 237 W N 1.519 122.795 121.300 -0.040 0.000 2.407 237 W HA -0.053 4.604 4.660 -0.005 0.000 0.305 237 W C 1.762 178.214 176.519 -0.111 0.000 1.196 237 W CA 0.997 58.304 57.345 -0.063 0.000 1.311 237 W CB -0.359 29.100 29.460 -0.002 0.000 1.135 237 W HN -0.090 nan 8.180 nan 0.000 0.514 238 I N 0.630 121.206 120.570 0.010 0.000 2.118 238 I HA -0.430 3.737 4.170 -0.005 0.000 0.241 238 I C 2.742 178.622 176.117 -0.395 0.000 1.070 238 I CA 2.217 63.349 61.300 -0.281 0.000 1.327 238 I CB -0.813 37.151 38.000 -0.060 0.000 1.034 238 I HN 0.167 nan 8.210 nan 0.000 0.405 239 Q N 1.310 120.973 119.800 -0.227 0.000 2.030 239 Q HA -0.300 4.037 4.340 -0.005 0.000 0.204 239 Q C 2.286 178.128 176.000 -0.264 0.000 0.986 239 Q CA 2.023 57.697 55.803 -0.215 0.000 0.843 239 Q CB -0.114 28.555 28.738 -0.115 0.000 0.904 239 Q HN 0.337 nan 8.270 nan 0.000 0.420 240 K N -0.295 119.957 120.400 -0.246 0.000 2.015 240 K HA -0.220 4.098 4.320 -0.005 0.000 0.216 240 K C 1.973 178.345 176.600 -0.380 0.000 1.052 240 K CA 2.135 58.271 56.287 -0.252 0.000 0.937 240 K CB -0.272 32.102 32.500 -0.209 0.000 0.719 240 K HN 0.179 nan 8.250 nan 0.000 0.446 241 V N 1.541 121.075 119.914 -0.633 0.000 2.255 241 V HA -0.284 3.833 4.120 -0.005 0.000 0.247 241 V C 2.395 178.108 176.094 -0.636 0.000 1.051 241 V CA 2.090 63.918 62.300 -0.787 0.000 1.018 241 V CB -0.367 30.712 31.823 -1.240 0.000 0.641 241 V HN 0.348 nan 8.190 nan 0.000 0.445 242 I N 0.055 120.227 120.570 -0.663 0.000 2.142 242 I HA -0.217 3.950 4.170 -0.005 0.000 0.240 242 I C 2.231 178.210 176.117 -0.230 0.000 1.078 242 I CA 1.842 62.808 61.300 -0.556 0.000 1.343 242 I CB -0.471 37.107 38.000 -0.704 0.000 1.046 242 I HN 0.315 nan 8.210 nan 0.000 0.405 243 D N 0.255 120.529 120.400 -0.210 0.000 2.162 243 D HA -0.089 4.549 4.640 -0.005 0.000 0.203 243 D C 1.549 177.797 176.300 -0.087 0.000 0.967 243 D CA 0.748 54.681 54.000 -0.111 0.000 0.840 243 D CB -0.149 40.593 40.800 -0.098 0.000 0.972 243 D HN 0.060 nan 8.370 nan 0.000 0.482 244 R N 0.955 121.381 120.500 -0.123 0.000 3.710 244 R HA 0.210 4.547 4.340 -0.005 0.000 0.201 244 R C 0.082 176.336 176.300 -0.077 0.000 1.641 244 R CA 0.141 56.187 56.100 -0.091 0.000 1.390 244 R CB -0.549 29.689 30.300 -0.105 0.000 1.341 244 R HN 0.187 nan 8.270 nan 0.000 0.728 245 L N -0.068 121.134 121.223 -0.034 0.000 2.455 245 L HA 0.305 4.642 4.340 -0.005 0.000 0.138 245 L C 0.852 177.737 176.870 0.025 0.000 1.398 245 L CA -0.062 54.781 54.840 0.005 0.000 0.998 245 L CB -0.057 42.026 42.059 0.041 0.000 1.985 245 L HN 0.460 nan 8.230 nan 0.000 0.493 246 G N 0.559 109.381 108.800 0.036 0.000 2.358 246 G HA2 0.454 4.411 3.960 -0.005 0.000 0.273 246 G HA3 0.454 4.411 3.960 -0.005 0.000 0.273 246 G C -0.484 174.429 174.900 0.021 0.000 1.215 246 G CA 0.443 45.565 45.100 0.035 0.000 0.910 246 G HN 0.121 nan 8.290 nan 0.000 0.467 247 S N 0.000 115.711 115.700 0.018 0.000 2.498 247 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 247 S CA 0.000 58.208 58.200 0.012 0.000 1.107 247 S CB 0.000 63.204 63.200 0.007 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517