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 1xku_1_A DATA FIRST_RESID 22 DATA SEQUENCE GPVcPFRcQc HLRVVQcSDL GLEKVPKDLP PDTALLDLQN NKITEIKDGD DATA SEQUENCE FKNLKNLHTL ILINNKISKI SPGAFAPLVK LERLYLSKNQ LKELPEKMPK DATA SEQUENCE TLQELRVHEN EITKVRKSVF NGLNQMIVVE LGTNPLKSSG IENGAFQGMK DATA SEQUENCE KLSYIRIADT NITTIPQGLP PSLTELHLDG NKITKVDAAS LKGLNNLAKL DATA SEQUENCE GLSFNSISAV DNGSLANTPH LRELHLNNNK LVKVPGGLAD HKYIQVVYLH DATA SEQUENCE NNNISAIGSN DFcPPGYNTK KASYSGVSLF SNPVQYWEIQ PSTFRcVYVR DATA SEQUENCE AAVQL 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 22 G C 0.000 174.907 174.900 0.012 0.000 0.946 22 G CA 0.000 45.106 45.100 0.011 0.000 0.502 23 P HA 0.661 nan 4.420 nan 0.000 0.276 23 P C -0.969 176.343 177.300 0.021 0.000 1.252 23 P CA -0.433 62.677 63.100 0.016 0.000 0.802 23 P CB 1.703 33.413 31.700 0.017 0.000 1.035 24 V N 0.778 120.705 119.914 0.023 0.000 2.656 24 V HA 0.176 4.302 4.120 0.010 0.000 0.307 24 V C -0.044 176.071 176.094 0.034 0.000 1.051 24 V CA -0.723 61.595 62.300 0.030 0.000 0.893 24 V CB 2.148 33.989 31.823 0.030 0.000 0.999 24 V HN 0.864 nan 8.190 nan 0.000 0.426 25 c N 7.888 126.513 118.600 0.041 0.000 2.373 25 c HA 0.549 5.125 4.570 0.010 0.000 0.354 25 c C -1.975 172.150 174.090 0.059 0.000 1.249 25 c CA -1.451 54.902 56.329 0.041 0.000 1.784 25 c CB 0.167 42.696 42.510 0.032 0.000 2.408 25 c HN 0.760 nan 8.230 nan 0.000 0.542 26 P HA 0.108 nan 4.420 nan 0.000 0.269 26 P C -0.456 176.920 177.300 0.125 0.000 1.209 26 P CA -0.100 63.055 63.100 0.092 0.000 0.776 26 P CB 0.247 31.987 31.700 0.067 0.000 0.876 27 F N 3.929 123.881 119.950 0.003 0.000 2.602 27 F HA -0.033 4.494 4.527 0.000 0.000 0.385 27 F C 1.514 177.316 175.800 0.005 0.000 1.063 27 F CA 0.708 58.710 58.000 0.003 0.000 1.233 27 F CB 0.172 39.172 39.000 0.001 0.000 1.067 27 F HN 0.448 nan 8.300 nan 0.000 0.564 28 R N 0.733 120.984 120.500 -0.416 0.000 3.198 28 R HA -0.201 4.145 4.340 0.010 0.000 0.451 28 R C 0.011 176.226 176.300 -0.141 0.000 0.521 28 R CA 0.854 56.775 56.100 -0.298 0.000 1.453 28 R CB -2.311 27.906 30.300 -0.139 0.000 2.060 28 R HN 0.567 nan 8.270 nan 0.000 0.347 29 c N 1.742 120.298 118.600 -0.074 0.000 2.580 29 c HA 0.330 4.906 4.570 0.010 0.000 0.371 29 c C 0.620 174.682 174.090 -0.046 0.000 1.308 29 c CA -0.205 56.104 56.329 -0.034 0.000 2.428 29 c CB 0.920 43.432 42.510 0.003 0.000 2.529 29 c HN 0.264 nan 8.230 nan 0.000 0.657 30 Q N 0.251 120.039 119.800 -0.020 0.000 2.325 30 Q HA 0.481 4.827 4.340 0.010 0.000 0.270 30 Q C -1.331 174.684 176.000 0.026 0.000 1.020 30 Q CA -0.000 55.796 55.803 -0.011 0.000 0.785 30 Q CB 1.351 30.081 28.738 -0.014 0.000 1.259 30 Q HN 0.716 nan 8.270 nan 0.000 0.452 31 c N 2.542 121.168 118.600 0.042 0.000 2.321 31 c HA 0.647 5.223 4.570 0.010 0.000 0.323 31 c C -0.891 173.281 174.090 0.135 0.000 1.191 31 c CA -0.704 55.665 56.329 0.066 0.000 1.455 31 c CB -0.747 41.790 42.510 0.044 0.000 2.083 31 c HN 0.814 nan 8.230 nan 0.000 0.442 32 H N 2.058 121.126 119.070 -0.005 0.000 3.017 32 H HA 0.462 5.024 4.556 0.011 0.000 0.340 32 H C -0.111 175.217 175.328 -0.001 0.000 1.014 32 H CA -0.899 55.147 56.048 -0.003 0.000 1.341 32 H CB 0.593 30.352 29.762 -0.005 0.000 1.739 32 H HN 0.682 nan 8.280 nan 0.000 0.506 33 L N 5.280 126.309 121.223 -0.323 0.000 3.601 33 L HA -0.364 3.982 4.340 0.010 0.000 0.469 33 L C 0.350 177.140 176.870 -0.133 0.000 1.294 33 L CA 0.979 55.637 54.840 -0.304 0.000 0.829 33 L CB -1.137 40.633 42.059 -0.482 0.000 1.628 33 L HN 0.932 nan 8.230 nan 0.000 0.868 34 R N -3.619 116.837 120.500 -0.073 0.000 3.989 34 R HA -0.170 4.176 4.340 0.010 0.000 0.377 34 R C -0.087 176.185 176.300 -0.046 0.000 1.158 34 R CA 0.992 57.064 56.100 -0.045 0.000 1.035 34 R CB -1.907 28.370 30.300 -0.038 0.000 1.557 34 R HN 0.268 nan 8.270 nan 0.000 0.551 35 V N 1.379 121.274 119.914 -0.032 0.000 2.398 35 V HA 0.397 4.523 4.120 0.010 0.000 0.286 35 V C 0.452 176.551 176.094 0.008 0.000 1.026 35 V CA -0.702 61.589 62.300 -0.017 0.000 0.868 35 V CB 2.101 33.924 31.823 0.001 0.000 0.982 35 V HN -0.020 nan 8.190 nan 0.000 0.443 36 V N 4.713 124.629 119.914 0.003 0.000 2.311 36 V HA 0.349 4.475 4.120 0.010 0.000 0.275 36 V C -0.090 176.017 176.094 0.021 0.000 1.022 36 V CA -0.490 61.822 62.300 0.019 0.000 0.830 36 V CB 1.426 33.262 31.823 0.023 0.000 1.012 36 V HN 0.924 nan 8.190 nan 0.000 0.452 37 Q N 3.914 123.729 119.800 0.024 0.000 2.430 37 Q HA 0.332 4.678 4.340 0.010 0.000 0.245 37 Q C -0.139 175.872 176.000 0.019 0.000 1.021 37 Q CA -0.036 55.780 55.803 0.022 0.000 0.867 37 Q CB 0.827 29.578 28.738 0.022 0.000 1.210 37 Q HN 0.743 nan 8.270 nan 0.000 0.487 38 c N 2.211 120.826 118.600 0.026 0.000 2.994 38 c HA 0.394 4.970 4.570 0.010 0.000 0.284 38 c C 0.327 174.435 174.090 0.030 0.000 1.404 38 c CA -0.372 55.974 56.329 0.027 0.000 1.775 38 c CB -0.613 41.919 42.510 0.037 0.000 2.458 38 c HN 0.748 nan 8.230 nan 0.000 0.593 39 S N 1.983 117.700 115.700 0.029 0.000 2.566 39 S HA 0.112 4.588 4.470 0.010 0.000 0.280 39 S C 0.446 175.061 174.600 0.024 0.000 1.343 39 S CA 0.664 58.882 58.200 0.031 0.000 1.036 39 S CB 0.132 63.348 63.200 0.027 0.000 0.866 39 S HN 0.682 nan 8.310 nan 0.000 0.526 40 D N -0.064 120.352 120.400 0.027 0.000 3.017 40 D HA -0.146 4.500 4.640 0.010 0.000 0.220 40 D C 0.095 176.409 176.300 0.022 0.000 1.141 40 D CA 0.552 54.566 54.000 0.022 0.000 0.848 40 D CB -1.520 39.289 40.800 0.016 0.000 1.102 40 D HN 0.444 nan 8.370 nan 0.000 0.427 41 L N -0.704 120.536 121.223 0.028 0.000 2.766 41 L HA 0.292 4.638 4.340 0.010 0.000 0.242 41 L C 1.782 178.674 176.870 0.036 0.000 1.136 41 L CA 0.493 55.352 54.840 0.032 0.000 0.933 41 L CB 0.293 42.373 42.059 0.034 0.000 1.241 41 L HN 0.240 nan 8.230 nan 0.000 0.522 42 G N 1.469 110.289 108.800 0.033 0.000 2.225 42 G HA2 -0.295 3.671 3.960 0.010 0.000 0.267 42 G HA3 -0.295 3.671 3.960 0.010 0.000 0.267 42 G C 0.317 175.237 174.900 0.033 0.000 1.024 42 G CA 0.078 45.198 45.100 0.032 0.000 0.784 42 G HN 0.269 nan 8.290 nan 0.000 0.507 43 L N -0.811 120.433 121.223 0.036 0.000 2.483 43 L HA 0.249 4.595 4.340 0.010 0.000 0.276 43 L C 1.514 178.401 176.870 0.028 0.000 1.213 43 L CA 0.257 55.117 54.840 0.034 0.000 0.843 43 L CB 0.468 42.549 42.059 0.036 0.000 1.107 43 L HN 0.282 nan 8.230 nan 0.000 0.487 44 E N 1.357 121.569 120.200 0.020 0.000 2.489 44 E HA 0.070 4.427 4.350 0.010 0.000 0.204 44 E C -0.393 176.212 176.600 0.008 0.000 1.006 44 E CA 0.085 56.495 56.400 0.015 0.000 0.936 44 E CB 0.548 30.254 29.700 0.010 0.000 1.002 44 E HN 0.478 nan 8.360 nan 0.000 0.488 45 K N -0.555 119.845 120.400 0.002 0.000 2.548 45 K HA 0.360 4.686 4.320 0.010 0.000 0.282 45 K C -0.568 176.017 176.600 -0.025 0.000 1.006 45 K CA -0.830 55.447 56.287 -0.017 0.000 0.892 45 K CB 1.564 34.043 32.500 -0.036 0.000 1.499 45 K HN -0.230 nan 8.250 nan 0.000 0.433 46 V N 2.474 122.349 119.914 -0.065 0.000 2.540 46 V HA 0.084 4.210 4.120 0.010 0.000 0.297 46 V C -1.963 174.070 176.094 -0.103 0.000 1.024 46 V CA -0.808 61.431 62.300 -0.103 0.000 1.105 46 V CB -0.175 31.469 31.823 -0.297 0.000 0.938 46 V HN 0.677 nan 8.190 nan 0.000 0.482 47 P HA 0.260 nan 4.420 nan 0.000 0.271 47 P C -0.304 176.957 177.300 -0.065 0.000 1.216 47 P CA -0.165 62.912 63.100 -0.037 0.000 0.776 47 P CB 0.694 32.395 31.700 0.001 0.000 0.881 48 K N 1.034 121.401 120.400 -0.055 0.000 2.210 48 K HA 0.209 4.535 4.320 0.010 0.000 0.236 48 K C -0.010 176.576 176.600 -0.022 0.000 1.016 48 K CA -0.629 55.625 56.287 -0.054 0.000 0.913 48 K CB 0.509 32.974 32.500 -0.060 0.000 1.141 48 K HN 0.421 nan 8.250 nan 0.000 0.462 49 D N 0.525 120.915 120.400 -0.016 0.000 2.870 49 D HA -0.184 4.462 4.640 0.010 0.000 0.228 49 D C -0.361 175.944 176.300 0.008 0.000 1.147 49 D CA 0.809 54.808 54.000 -0.002 0.000 0.757 49 D CB -1.395 39.405 40.800 -0.000 0.000 1.091 49 D HN 0.321 nan 8.370 nan 0.000 0.429 50 L N 0.073 121.303 121.223 0.012 0.000 2.453 50 L HA 0.264 4.610 4.340 0.010 0.000 0.261 50 L C -1.549 175.334 176.870 0.021 0.000 1.179 50 L CA -1.533 53.319 54.840 0.021 0.000 0.813 50 L CB -0.051 42.026 42.059 0.030 0.000 1.110 50 L HN -0.270 nan 8.230 nan 0.000 0.466 51 P HA 0.023 nan 4.420 nan 0.000 0.262 51 P C -2.150 175.159 177.300 0.016 0.000 1.182 51 P CA -0.905 62.205 63.100 0.017 0.000 0.761 51 P CB 0.012 31.721 31.700 0.015 0.000 0.795 52 P HA -0.158 nan 4.420 nan 0.000 0.222 52 P C 0.754 178.062 177.300 0.012 0.000 1.147 52 P CA 1.399 64.509 63.100 0.017 0.000 0.790 52 P CB -0.122 31.588 31.700 0.015 0.000 0.780 53 D N -2.267 118.137 120.400 0.007 0.000 2.328 53 D HA -0.028 4.618 4.640 0.010 0.000 0.226 53 D C -0.114 176.179 176.300 -0.012 0.000 1.066 53 D CA 0.165 54.166 54.000 0.001 0.000 0.861 53 D CB -1.331 39.469 40.800 0.000 0.000 0.912 53 D HN -0.041 nan 8.370 nan 0.000 0.521 54 T N 0.662 115.208 114.554 -0.013 0.000 2.866 54 T HA 0.292 4.648 4.350 0.010 0.000 0.293 54 T C 1.171 175.822 174.700 -0.083 0.000 1.005 54 T CA 0.489 62.568 62.100 -0.035 0.000 1.162 54 T CB 1.357 70.217 68.868 -0.014 0.000 0.968 54 T HN 0.314 nan 8.240 nan 0.000 0.530 55 A N 3.863 126.599 122.820 -0.140 0.000 2.035 55 A HA 0.477 4.803 4.320 0.010 0.000 0.208 55 A C 0.586 177.814 177.584 -0.594 0.000 1.206 55 A CA 0.104 51.953 52.037 -0.314 0.000 0.773 55 A CB 0.309 19.201 19.000 -0.180 0.000 0.878 55 A HN 0.679 nan 8.150 nan 0.000 0.469 56 L N 0.337 121.365 121.223 -0.326 0.000 2.409 56 L HA 0.663 5.009 4.340 0.010 0.000 0.272 56 L C -1.904 174.895 176.870 -0.119 0.000 0.980 56 L CA -0.965 53.718 54.840 -0.263 0.000 0.826 56 L CB 2.150 44.107 42.059 -0.171 0.000 1.268 56 L HN 0.178 nan 8.230 nan 0.000 0.407 57 L N 4.695 125.863 121.223 -0.092 0.000 2.342 57 L HA 0.552 4.898 4.340 0.010 0.000 0.276 57 L C -1.227 175.645 176.870 0.003 0.000 0.997 57 L CA 0.007 54.838 54.840 -0.015 0.000 0.838 57 L CB 1.386 43.466 42.059 0.036 0.000 1.224 57 L HN 0.527 nan 8.230 nan 0.000 0.416 58 D N 4.990 125.403 120.400 0.022 0.000 2.441 58 D HA 0.303 4.949 4.640 0.010 0.000 0.231 58 D C -0.048 176.285 176.300 0.054 0.000 1.073 58 D CA -0.019 54.003 54.000 0.037 0.000 0.850 58 D CB 0.968 41.787 40.800 0.033 0.000 1.062 58 D HN 0.652 nan 8.370 nan 0.000 0.524 59 L N 3.060 124.326 121.223 0.072 0.000 3.066 59 L HA 0.232 4.578 4.340 0.010 0.000 0.265 59 L C 0.924 177.840 176.870 0.076 0.000 1.232 59 L CA -0.296 54.593 54.840 0.081 0.000 1.031 59 L CB 0.224 42.350 42.059 0.112 0.000 1.379 59 L HN 0.347 nan 8.230 nan 0.000 0.563 60 Q N 1.359 121.201 119.800 0.070 0.000 2.315 60 Q HA -0.123 4.223 4.340 0.010 0.000 0.289 60 Q C 0.486 176.518 176.000 0.054 0.000 1.044 60 Q CA 0.506 56.348 55.803 0.066 0.000 0.920 60 Q CB 0.260 29.034 28.738 0.061 0.000 1.214 60 Q HN 0.266 nan 8.270 nan 0.000 0.392 61 N N 2.353 121.084 118.700 0.052 0.000 2.726 61 N HA -0.186 4.560 4.740 0.010 0.000 0.253 61 N C -1.858 173.677 175.510 0.042 0.000 1.059 61 N CA 0.939 54.015 53.050 0.042 0.000 0.701 61 N CB -0.904 37.603 38.487 0.034 0.000 0.899 61 N HN 0.733 nan 8.380 nan 0.000 0.548 62 N N 0.116 118.845 118.700 0.048 0.000 3.294 62 N HA 0.414 5.160 4.740 0.010 0.000 0.355 62 N C -0.150 175.386 175.510 0.043 0.000 1.497 62 N CA -0.470 52.607 53.050 0.044 0.000 0.707 62 N CB 0.421 38.938 38.487 0.049 0.000 1.732 62 N HN 0.168 nan 8.380 nan 0.000 0.640 63 K N 0.558 120.982 120.400 0.040 0.000 2.758 63 K HA 0.464 4.790 4.320 0.010 0.000 0.208 63 K C -0.417 176.205 176.600 0.036 0.000 1.091 63 K CA -0.149 56.159 56.287 0.036 0.000 1.059 63 K CB 0.204 32.721 32.500 0.028 0.000 0.801 63 K HN 0.369 nan 8.250 nan 0.000 0.470 64 I N 1.898 122.495 120.570 0.045 0.000 2.668 64 I HA -0.108 4.068 4.170 0.010 0.000 0.285 64 I C 1.497 177.642 176.117 0.046 0.000 1.168 64 I CA 0.538 61.865 61.300 0.046 0.000 1.424 64 I CB 0.956 38.996 38.000 0.067 0.000 1.377 64 I HN 0.317 nan 8.210 nan 0.000 0.560 65 T N 1.349 115.923 114.554 0.033 0.000 3.014 65 T HA 0.176 4.532 4.350 0.010 0.000 0.250 65 T C 0.278 174.996 174.700 0.030 0.000 1.060 65 T CA -0.183 61.935 62.100 0.031 0.000 1.040 65 T CB 0.073 68.953 68.868 0.020 0.000 0.971 65 T HN 0.769 nan 8.240 nan 0.000 0.497 66 E N 0.189 120.404 120.200 0.025 0.000 2.423 66 E HA 0.565 4.921 4.350 0.010 0.000 0.280 66 E C -1.994 174.614 176.600 0.013 0.000 1.030 66 E CA -1.221 55.190 56.400 0.019 0.000 0.812 66 E CB 1.040 30.739 29.700 -0.001 0.000 1.313 66 E HN 0.098 nan 8.360 nan 0.000 0.456 67 I N 1.854 122.425 120.570 0.002 0.000 2.355 67 I HA 0.314 4.491 4.170 0.010 0.000 0.288 67 I C -0.246 175.816 176.117 -0.091 0.000 0.999 67 I CA -0.277 61.003 61.300 -0.033 0.000 1.163 67 I CB 1.346 39.338 38.000 -0.014 0.000 1.316 67 I HN 0.388 nan 8.210 nan 0.000 0.454 68 K N 3.354 123.690 120.400 -0.106 0.000 2.132 68 K HA 0.262 4.588 4.320 0.010 0.000 0.241 68 K C 0.569 177.103 176.600 -0.110 0.000 1.000 68 K CA -0.641 55.587 56.287 -0.097 0.000 0.911 68 K CB 0.971 33.420 32.500 -0.084 0.000 1.093 68 K HN 0.472 nan 8.250 nan 0.000 0.460 69 D N 0.418 120.769 120.400 -0.083 0.000 2.182 69 D HA -0.113 4.533 4.640 0.010 0.000 0.201 69 D C 1.436 177.697 176.300 -0.064 0.000 0.986 69 D CA 1.455 55.414 54.000 -0.067 0.000 0.847 69 D CB -0.024 40.748 40.800 -0.047 0.000 0.942 69 D HN 0.704 nan 8.370 nan 0.000 0.467 70 G N -0.881 107.871 108.800 -0.080 0.000 2.920 70 G HA2 -0.104 3.862 3.960 0.010 0.000 0.208 70 G HA3 -0.104 3.862 3.960 0.010 0.000 0.208 70 G C 1.075 175.889 174.900 -0.143 0.000 1.159 70 G CA 0.080 45.131 45.100 -0.082 0.000 0.784 70 G HN 0.136 nan 8.290 nan 0.000 0.535 71 D N 0.521 120.775 120.400 -0.243 0.000 2.218 71 D HA -0.060 4.586 4.640 0.010 0.000 0.204 71 D C 0.814 176.643 176.300 -0.784 0.000 0.976 71 D CA 0.772 54.445 54.000 -0.545 0.000 0.853 71 D CB -0.116 40.251 40.800 -0.722 0.000 0.939 71 D HN 0.464 nan 8.370 nan 0.000 0.481 72 F N 0.304 120.245 119.950 -0.014 0.000 2.850 72 F HA 0.188 4.721 4.527 0.010 0.000 0.329 72 F C 0.509 176.318 175.800 0.014 0.000 1.182 72 F CA -0.837 57.174 58.000 0.018 0.000 1.270 72 F CB 0.265 39.303 39.000 0.063 0.000 0.979 72 F HN -0.293 nan 8.300 nan 0.000 0.506 73 K N -0.430 120.015 120.400 0.075 0.000 2.202 73 K HA 0.230 4.556 4.320 0.010 0.000 0.264 73 K C 0.310 176.945 176.600 0.059 0.000 1.010 73 K CA -0.469 55.854 56.287 0.060 0.000 0.940 73 K CB 0.263 32.774 32.500 0.018 0.000 0.983 73 K HN 0.112 nan 8.250 nan 0.000 0.475 74 N N 0.846 119.577 118.700 0.052 0.000 2.735 74 N HA -0.184 4.562 4.740 0.010 0.000 0.248 74 N C -1.073 174.468 175.510 0.052 0.000 1.083 74 N CA 0.819 53.894 53.050 0.042 0.000 0.703 74 N CB -1.149 37.354 38.487 0.027 0.000 1.005 74 N HN 0.638 nan 8.380 nan 0.000 0.550 75 L N 0.029 121.295 121.223 0.073 0.000 2.783 75 L HA 0.196 4.542 4.340 0.010 0.000 0.265 75 L C 1.158 178.059 176.870 0.052 0.000 1.398 75 L CA -0.288 54.595 54.840 0.072 0.000 0.802 75 L CB 0.582 42.719 42.059 0.131 0.000 1.126 75 L HN -0.043 nan 8.230 nan 0.000 0.529 76 K N -0.410 120.013 120.400 0.037 0.000 2.459 76 K HA 0.128 4.454 4.320 0.010 0.000 0.193 76 K C 1.002 177.615 176.600 0.021 0.000 1.030 76 K CA 0.346 56.652 56.287 0.030 0.000 1.026 76 K CB 0.314 32.831 32.500 0.028 0.000 0.809 76 K HN 0.357 nan 8.250 nan 0.000 0.504 77 N N 0.801 119.509 118.700 0.014 0.000 2.236 77 N HA 0.015 4.761 4.740 0.010 0.000 0.196 77 N C -0.238 175.264 175.510 -0.015 0.000 1.114 77 N CA -0.060 52.997 53.050 0.011 0.000 0.859 77 N CB 0.408 38.901 38.487 0.010 0.000 0.982 77 N HN 0.059 nan 8.380 nan 0.000 0.493 78 L N 2.556 123.758 121.223 -0.036 0.000 2.562 78 L HA -0.023 4.323 4.340 0.010 0.000 0.271 78 L C 1.368 178.180 176.870 -0.097 0.000 1.167 78 L CA 0.429 55.205 54.840 -0.107 0.000 0.917 78 L CB 0.311 42.322 42.059 -0.079 0.000 1.187 78 L HN 0.252 nan 8.230 nan 0.000 0.482 79 H N 0.206 119.234 119.070 -0.070 0.000 2.654 79 H HA 0.349 4.911 4.556 0.011 0.000 0.264 79 H C -0.170 175.071 175.328 -0.145 0.000 0.954 79 H CA 0.035 56.028 56.048 -0.092 0.000 1.199 79 H CB 0.159 29.879 29.762 -0.070 0.000 1.446 79 H HN 0.448 nan 8.280 nan 0.000 0.516 80 T N 1.687 116.096 114.554 -0.241 0.000 2.928 80 T HA 0.432 4.788 4.350 0.010 0.000 0.296 80 T C -1.607 172.931 174.700 -0.270 0.000 1.000 80 T CA -0.678 61.287 62.100 -0.225 0.000 0.989 80 T CB 2.020 70.811 68.868 -0.128 0.000 1.005 80 T HN 0.208 nan 8.240 nan 0.000 0.442 81 L N 4.721 125.748 121.223 -0.326 0.000 2.376 81 L HA 0.693 5.039 4.340 0.010 0.000 0.275 81 L C -1.455 175.284 176.870 -0.218 0.000 0.987 81 L CA -0.656 54.032 54.840 -0.252 0.000 0.828 81 L CB 0.915 42.780 42.059 -0.323 0.000 1.249 81 L HN 0.662 nan 8.230 nan 0.000 0.409 82 I N 6.682 127.207 120.570 -0.075 0.000 2.354 82 I HA 0.274 4.450 4.170 0.010 0.000 0.286 82 I C 0.229 176.394 176.117 0.080 0.000 1.007 82 I CA -0.179 61.144 61.300 0.038 0.000 1.167 82 I CB 1.307 39.363 38.000 0.093 0.000 1.320 82 I HN 0.613 nan 8.210 nan 0.000 0.458 83 L N 6.672 127.957 121.223 0.103 0.000 2.959 83 L HA 0.397 4.743 4.340 0.010 0.000 0.259 83 L C 0.599 177.539 176.870 0.118 0.000 1.185 83 L CA -0.292 54.622 54.840 0.124 0.000 0.998 83 L CB 0.208 42.362 42.059 0.158 0.000 1.337 83 L HN 0.537 nan 8.230 nan 0.000 0.555 84 I N 1.570 122.211 120.570 0.119 0.000 2.919 84 I HA -0.202 3.974 4.170 0.010 0.000 0.303 84 I C 0.854 177.017 176.117 0.077 0.000 1.221 84 I CA 0.575 61.933 61.300 0.096 0.000 1.444 84 I CB -0.061 37.989 38.000 0.083 0.000 1.331 84 I HN 0.391 nan 8.210 nan 0.000 0.572 85 N N 4.024 122.765 118.700 0.069 0.000 2.726 85 N HA -0.188 4.558 4.740 0.010 0.000 0.253 85 N C -0.813 174.733 175.510 0.059 0.000 1.059 85 N CA 0.499 53.583 53.050 0.057 0.000 0.701 85 N CB -0.691 37.824 38.487 0.047 0.000 0.899 85 N HN 0.737 nan 8.380 nan 0.000 0.548 86 N N 0.184 118.924 118.700 0.066 0.000 3.178 86 N HA 0.406 5.152 4.740 0.010 0.000 0.352 86 N C -0.108 175.436 175.510 0.056 0.000 1.423 86 N CA -0.415 52.673 53.050 0.064 0.000 0.698 86 N CB 0.389 38.924 38.487 0.080 0.000 1.400 86 N HN 0.095 nan 8.380 nan 0.000 0.586 87 K N 1.140 121.572 120.400 0.054 0.000 2.934 87 K HA 0.425 4.751 4.320 0.010 0.000 0.210 87 K C -0.424 176.206 176.600 0.049 0.000 1.122 87 K CA -0.184 56.130 56.287 0.046 0.000 1.033 87 K CB 0.097 32.618 32.500 0.036 0.000 0.779 87 K HN 0.436 nan 8.250 nan 0.000 0.459 88 I N 2.359 122.967 120.570 0.064 0.000 2.505 88 I HA -0.072 4.104 4.170 0.010 0.000 0.287 88 I C 1.220 177.373 176.117 0.059 0.000 1.104 88 I CA 0.283 61.625 61.300 0.070 0.000 1.387 88 I CB 0.596 38.657 38.000 0.102 0.000 1.404 88 I HN 0.171 nan 8.210 nan 0.000 0.528 89 S N 4.976 120.704 115.700 0.045 0.000 2.603 89 S HA 0.242 4.718 4.470 0.010 0.000 0.232 89 S C 0.225 174.845 174.600 0.032 0.000 1.016 89 S CA -0.421 57.801 58.200 0.037 0.000 0.976 89 S CB 0.294 63.511 63.200 0.027 0.000 0.921 89 S HN 0.672 nan 8.310 nan 0.000 0.516 90 K N 0.921 121.342 120.400 0.034 0.000 2.571 90 K HA 0.510 4.836 4.320 0.010 0.000 0.252 90 K C -2.209 174.400 176.600 0.015 0.000 0.956 90 K CA -0.483 55.816 56.287 0.020 0.000 0.822 90 K CB 1.437 33.941 32.500 0.007 0.000 1.286 90 K HN 0.282 nan 8.250 nan 0.000 0.439 91 I N 3.024 123.599 120.570 0.008 0.000 2.439 91 I HA 0.175 4.351 4.170 0.010 0.000 0.285 91 I C -0.063 176.018 176.117 -0.061 0.000 1.021 91 I CA -0.752 60.527 61.300 -0.035 0.000 1.091 91 I CB 2.100 40.103 38.000 0.006 0.000 1.242 91 I HN 0.496 nan 8.210 nan 0.000 0.439 92 S N 6.916 122.562 115.700 -0.090 0.000 2.558 92 S HA 0.113 4.589 4.470 0.010 0.000 0.288 92 S C -2.295 172.256 174.600 -0.081 0.000 1.318 92 S CA -0.687 57.467 58.200 -0.076 0.000 1.056 92 S CB -0.280 62.873 63.200 -0.079 0.000 0.853 92 S HN 0.367 nan 8.310 nan 0.000 0.505 93 P HA 0.232 nan 4.420 nan 0.000 0.268 93 P C 0.927 178.208 177.300 -0.033 0.000 1.204 93 P CA 0.505 63.587 63.100 -0.030 0.000 0.768 93 P CB 0.167 31.855 31.700 -0.020 0.000 0.842 94 G N 2.688 111.481 108.800 -0.011 0.000 2.180 94 G HA2 -0.352 3.614 3.960 0.010 0.000 0.263 94 G HA3 -0.352 3.614 3.960 0.010 0.000 0.263 94 G C 1.178 176.061 174.900 -0.028 0.000 0.989 94 G CA 0.478 45.581 45.100 0.005 0.000 0.692 94 G HN 0.688 nan 8.290 nan 0.000 0.526 95 A N -0.824 121.912 122.820 -0.139 0.000 2.024 95 A HA 0.250 4.576 4.320 0.010 0.000 0.220 95 A C 1.832 179.328 177.584 -0.146 0.000 1.164 95 A CA 2.091 54.000 52.037 -0.213 0.000 0.643 95 A CB -0.366 18.377 19.000 -0.429 0.000 0.806 95 A HN 0.702 nan 8.150 nan 0.000 0.451 96 F N -1.029 118.957 119.950 0.060 0.000 2.746 96 F HA 0.328 4.861 4.527 0.009 0.000 0.297 96 F C 2.430 178.218 175.800 -0.021 0.000 1.113 96 F CA -0.199 57.778 58.000 -0.038 0.000 1.367 96 F CB -0.468 38.468 39.000 -0.107 0.000 1.111 96 F HN 0.215 nan 8.300 nan 0.000 0.590 97 A N 0.987 123.898 122.820 0.150 0.000 1.972 97 A HA -0.101 4.225 4.320 0.010 0.000 0.219 97 A C -0.196 177.436 177.584 0.080 0.000 1.169 97 A CA 1.361 53.456 52.037 0.097 0.000 0.635 97 A CB -1.879 17.160 19.000 0.064 0.000 0.810 97 A HN 0.198 nan 8.150 nan 0.000 0.446 98 P HA -0.047 nan 4.420 nan 0.000 0.225 98 P C 0.061 177.410 177.300 0.082 0.000 1.148 98 P CA 0.685 63.835 63.100 0.084 0.000 0.779 98 P CB -0.152 31.611 31.700 0.105 0.000 0.780 99 L N 0.253 121.526 121.223 0.084 0.000 2.384 99 L HA 0.058 4.404 4.340 0.010 0.000 0.258 99 L C 1.515 178.399 176.870 0.023 0.000 1.266 99 L CA -0.384 54.481 54.840 0.042 0.000 1.162 99 L CB -0.095 41.958 42.059 -0.010 0.000 1.375 99 L HN -0.100 nan 8.230 nan 0.000 0.420 100 V N -1.980 117.951 119.914 0.029 0.000 3.141 100 V HA -0.025 4.101 4.120 0.010 0.000 0.265 100 V C 1.548 177.652 176.094 0.017 0.000 1.126 100 V CA 0.912 63.227 62.300 0.025 0.000 1.141 100 V CB -0.564 31.275 31.823 0.027 0.000 0.743 100 V HN 0.588 nan 8.190 nan 0.000 0.492 101 K N 0.287 120.695 120.400 0.013 0.000 2.414 101 K HA 0.411 4.737 4.320 0.010 0.000 0.204 101 K C 0.146 176.753 176.600 0.012 0.000 1.026 101 K CA -0.558 55.739 56.287 0.018 0.000 1.108 101 K CB 0.840 33.358 32.500 0.031 0.000 0.855 101 K HN 0.439 nan 8.250 nan 0.000 0.517 102 L N 2.181 123.393 121.223 -0.018 0.000 2.513 102 L HA -0.040 4.306 4.340 0.010 0.000 0.272 102 L C 0.974 177.815 176.870 -0.048 0.000 1.187 102 L CA 1.047 55.853 54.840 -0.057 0.000 0.895 102 L CB 0.405 42.394 42.059 -0.117 0.000 1.147 102 L HN 0.150 nan 8.230 nan 0.000 0.483 103 E N 3.749 123.923 120.200 -0.044 0.000 2.364 103 E HA 0.193 4.549 4.350 0.010 0.000 0.203 103 E C -0.089 176.459 176.600 -0.086 0.000 0.888 103 E CA 0.063 56.436 56.400 -0.046 0.000 0.989 103 E CB 0.557 30.239 29.700 -0.031 0.000 0.985 103 E HN 0.513 nan 8.360 nan 0.000 0.499 104 R N 1.047 121.446 120.500 -0.168 0.000 2.513 104 R HA 0.436 4.782 4.340 0.010 0.000 0.301 104 R C -1.621 174.399 176.300 -0.467 0.000 0.968 104 R CA -0.694 55.215 56.100 -0.318 0.000 0.872 104 R CB 2.014 32.017 30.300 -0.495 0.000 1.177 104 R HN -0.094 nan 8.270 nan 0.000 0.444 105 L N 4.122 125.130 121.223 -0.358 0.000 2.377 105 L HA 0.406 4.752 4.340 0.010 0.000 0.270 105 L C -1.673 175.184 176.870 -0.022 0.000 0.991 105 L CA -0.334 54.306 54.840 -0.333 0.000 0.851 105 L CB 0.838 42.671 42.059 -0.378 0.000 1.218 105 L HN 0.609 nan 8.230 nan 0.000 0.420 106 Y N 6.237 126.467 120.300 -0.117 0.000 2.356 106 Y HA 0.403 4.959 4.550 0.010 0.000 0.334 106 Y C 0.653 176.534 175.900 -0.032 0.000 0.958 106 Y CA -0.887 57.181 58.100 -0.054 0.000 1.196 106 Y CB 1.545 39.985 38.460 -0.033 0.000 1.137 106 Y HN 0.505 nan 8.280 nan 0.000 0.485 107 L N 2.003 123.322 121.223 0.160 0.000 3.069 107 L HA 0.195 4.541 4.340 0.010 0.000 0.271 107 L C 0.362 177.298 176.870 0.109 0.000 1.201 107 L CA 0.022 54.931 54.840 0.115 0.000 1.015 107 L CB 0.589 42.704 42.059 0.093 0.000 1.371 107 L HN 0.483 nan 8.230 nan 0.000 0.574 108 S N 0.916 116.679 115.700 0.105 0.000 2.573 108 S HA 0.091 4.567 4.470 0.010 0.000 0.277 108 S C 0.400 175.053 174.600 0.089 0.000 1.346 108 S CA -0.025 58.236 58.200 0.101 0.000 1.034 108 S CB 0.372 63.624 63.200 0.087 0.000 0.879 108 S HN 0.288 nan 8.310 nan 0.000 0.528 109 K N 0.918 121.370 120.400 0.086 0.000 3.372 109 K HA -0.167 4.160 4.320 0.010 0.000 0.272 109 K C -0.522 176.116 176.600 0.064 0.000 1.037 109 K CA 0.270 56.599 56.287 0.069 0.000 0.777 109 K CB -1.432 31.107 32.500 0.065 0.000 1.347 109 K HN 0.550 nan 8.250 nan 0.000 0.460 110 N N 0.136 118.873 118.700 0.062 0.000 3.343 110 N HA 0.274 5.020 4.740 0.010 0.000 0.330 110 N C -0.372 175.168 175.510 0.050 0.000 1.560 110 N CA -0.636 52.452 53.050 0.063 0.000 0.752 110 N CB 1.036 39.571 38.487 0.081 0.000 1.863 110 N HN 0.175 nan 8.380 nan 0.000 0.636 111 Q N 0.735 120.565 119.800 0.050 0.000 2.182 111 Q HA 0.367 4.713 4.340 0.010 0.000 0.305 111 Q C -0.802 175.222 176.000 0.041 0.000 0.880 111 Q CA -0.329 55.497 55.803 0.039 0.000 1.131 111 Q CB 0.438 29.196 28.738 0.033 0.000 1.237 111 Q HN 0.235 nan 8.270 nan 0.000 0.447 112 L N 1.012 122.265 121.223 0.049 0.000 2.426 112 L HA 0.040 4.386 4.340 0.010 0.000 0.271 112 L C 1.187 178.081 176.870 0.039 0.000 1.169 112 L CA 0.649 55.519 54.840 0.050 0.000 0.836 112 L CB 0.454 42.553 42.059 0.066 0.000 1.112 112 L HN 0.025 nan 8.230 nan 0.000 0.465 113 K N 1.581 122.000 120.400 0.032 0.000 2.354 113 K HA 0.184 4.510 4.320 0.010 0.000 0.194 113 K C 0.030 176.645 176.600 0.024 0.000 1.045 113 K CA 0.313 56.615 56.287 0.025 0.000 1.026 113 K CB 0.518 33.029 32.500 0.018 0.000 0.866 113 K HN 0.843 nan 8.250 nan 0.000 0.530 114 E N -0.345 119.870 120.200 0.026 0.000 2.445 114 E HA 0.358 4.714 4.350 0.010 0.000 0.279 114 E C -0.943 175.669 176.600 0.019 0.000 1.018 114 E CA -0.806 55.604 56.400 0.017 0.000 0.816 114 E CB 0.956 30.656 29.700 0.001 0.000 1.356 114 E HN -0.205 nan 8.360 nan 0.000 0.462 115 L N 1.240 122.458 121.223 -0.008 0.000 2.395 115 L HA 0.405 4.751 4.340 0.010 0.000 0.269 115 L C -1.952 174.902 176.870 -0.027 0.000 1.133 115 L CA -2.050 52.776 54.840 -0.025 0.000 0.812 115 L CB 0.282 42.272 42.059 -0.115 0.000 1.125 115 L HN 0.459 nan 8.230 nan 0.000 0.452 116 P HA 0.065 nan 4.420 nan 0.000 0.268 116 P C -0.809 176.491 177.300 0.000 0.000 1.204 116 P CA -0.160 62.983 63.100 0.071 0.000 0.768 116 P CB 0.536 32.392 31.700 0.261 0.000 0.842 117 E N 2.231 122.430 120.200 -0.002 0.000 2.319 117 E HA 0.101 4.457 4.350 0.010 0.000 0.268 117 E C 0.181 176.790 176.600 0.014 0.000 1.050 117 E CA -0.527 55.858 56.400 -0.024 0.000 0.878 117 E CB 0.545 30.229 29.700 -0.026 0.000 1.066 117 E HN 0.350 nan 8.360 nan 0.000 0.406 118 K N 1.024 121.428 120.400 0.006 0.000 3.150 118 K HA -0.204 4.122 4.320 0.010 0.000 0.267 118 K C 0.062 176.705 176.600 0.071 0.000 1.028 118 K CA 0.315 56.620 56.287 0.030 0.000 0.753 118 K CB -1.458 31.057 32.500 0.025 0.000 1.288 118 K HN 0.512 nan 8.250 nan 0.000 0.473 119 M N 1.058 120.702 119.600 0.074 0.000 2.250 119 M HA 0.087 4.573 4.480 0.010 0.000 0.325 119 M C -1.713 174.625 176.300 0.064 0.000 1.084 119 M CA -1.377 53.979 55.300 0.093 0.000 1.161 119 M CB -0.035 32.589 32.600 0.041 0.000 1.481 119 M HN -0.084 nan 8.290 nan 0.000 0.449 120 P HA 0.054 nan 4.420 nan 0.000 0.268 120 P C -0.377 176.941 177.300 0.030 0.000 1.204 120 P CA 0.023 63.145 63.100 0.037 0.000 0.768 120 P CB 0.463 32.173 31.700 0.017 0.000 0.842 121 K N 1.094 121.514 120.400 0.034 0.000 2.362 121 K HA -0.056 4.270 4.320 0.010 0.000 0.200 121 K C 1.585 178.203 176.600 0.030 0.000 1.046 121 K CA 1.315 57.624 56.287 0.037 0.000 0.952 121 K CB -1.171 31.349 32.500 0.034 0.000 0.753 121 K HN 0.585 nan 8.250 nan 0.000 0.466 122 T N -1.508 113.057 114.554 0.019 0.000 3.085 122 T HA 0.024 4.380 4.350 0.010 0.000 0.263 122 T C 0.707 175.410 174.700 0.006 0.000 1.127 122 T CA -0.315 61.792 62.100 0.011 0.000 1.103 122 T CB -0.191 68.680 68.868 0.006 0.000 0.921 122 T HN -0.094 nan 8.240 nan 0.000 0.510 123 L N 2.208 123.435 121.223 0.007 0.000 2.601 123 L HA 0.073 4.419 4.340 0.010 0.000 0.277 123 L C 1.232 178.113 176.870 0.019 0.000 1.219 123 L CA 0.775 55.615 54.840 -0.000 0.000 0.915 123 L CB 0.282 42.345 42.059 0.006 0.000 1.160 123 L HN 0.262 nan 8.230 nan 0.000 0.494 124 Q N 2.335 122.139 119.800 0.008 0.000 2.423 124 Q HA 0.206 4.552 4.340 0.010 0.000 0.231 124 Q C -0.122 175.899 176.000 0.034 0.000 0.894 124 Q CA 0.252 56.065 55.803 0.017 0.000 0.938 124 Q CB 0.854 29.591 28.738 -0.001 0.000 1.079 124 Q HN 0.697 nan 8.270 nan 0.000 0.552 125 E N 0.713 120.939 120.200 0.044 0.000 2.290 125 E HA 0.420 4.776 4.350 0.010 0.000 0.274 125 E C -2.041 174.634 176.600 0.124 0.000 0.889 125 E CA -0.605 55.849 56.400 0.090 0.000 0.760 125 E CB 1.776 31.555 29.700 0.130 0.000 1.206 125 E HN -0.045 nan 8.360 nan 0.000 0.419 126 L N 4.488 125.798 121.223 0.145 0.000 2.376 126 L HA 0.549 4.895 4.340 0.010 0.000 0.275 126 L C -1.507 175.463 176.870 0.167 0.000 0.987 126 L CA -0.287 54.648 54.840 0.158 0.000 0.828 126 L CB 1.354 43.523 42.059 0.185 0.000 1.249 126 L HN 0.520 nan 8.230 nan 0.000 0.409 127 R N 4.556 125.166 120.500 0.182 0.000 2.439 127 R HA 0.679 5.025 4.340 0.010 0.000 0.310 127 R C -1.013 175.360 176.300 0.122 0.000 0.955 127 R CA -0.749 55.415 56.100 0.107 0.000 0.853 127 R CB 2.074 32.332 30.300 -0.069 0.000 1.171 127 R HN 0.469 nan 8.270 nan 0.000 0.449 128 V N 2.213 122.205 119.914 0.132 0.000 2.792 128 V HA 0.070 4.196 4.120 0.010 0.000 0.360 128 V C -0.307 175.857 176.094 0.118 0.000 1.306 128 V CA -0.622 61.752 62.300 0.122 0.000 1.245 128 V CB -0.251 31.644 31.823 0.120 0.000 1.382 128 V HN 0.716 nan 8.190 nan 0.000 0.636 129 H N 1.782 120.870 119.070 0.031 0.000 2.897 129 H HA 0.266 4.828 4.556 0.010 0.000 0.347 129 H C 0.834 176.176 175.328 0.024 0.000 1.068 129 H CA 1.597 57.658 56.048 0.021 0.000 1.426 129 H CB 0.405 30.162 29.762 -0.008 0.000 1.410 129 H HN 0.583 nan 8.280 nan 0.000 0.597 130 E N 2.049 122.088 120.200 -0.269 0.000 2.257 130 E HA -0.335 4.021 4.350 0.010 0.000 0.217 130 E C -0.890 175.702 176.600 -0.014 0.000 1.248 130 E CA 0.221 56.560 56.400 -0.102 0.000 0.691 130 E CB -0.900 28.829 29.700 0.049 0.000 1.185 130 E HN 0.729 nan 8.360 nan 0.000 0.377 131 N N 0.089 118.776 118.700 -0.023 0.000 3.255 131 N HA 0.317 5.063 4.740 0.010 0.000 0.359 131 N C -0.302 175.211 175.510 0.004 0.000 1.463 131 N CA -0.467 52.590 53.050 0.012 0.000 0.695 131 N CB 0.760 39.267 38.487 0.034 0.000 1.581 131 N HN 0.201 nan 8.380 nan 0.000 0.622 132 E N 0.769 120.979 120.200 0.017 0.000 3.157 132 E HA 0.294 4.650 4.350 0.010 0.000 0.203 132 E C -0.563 176.049 176.600 0.019 0.000 0.982 132 E CA -0.247 56.161 56.400 0.014 0.000 1.217 132 E CB 0.521 30.231 29.700 0.016 0.000 1.123 132 E HN 0.327 nan 8.360 nan 0.000 0.457 133 I N 2.215 122.800 120.570 0.024 0.000 2.598 133 I HA -0.041 4.135 4.170 0.010 0.000 0.284 133 I C 1.558 177.694 176.117 0.033 0.000 1.140 133 I CA 0.871 62.192 61.300 0.035 0.000 1.420 133 I CB 0.419 38.451 38.000 0.054 0.000 1.387 133 I HN 0.170 nan 8.210 nan 0.000 0.553 134 T N 2.557 117.129 114.554 0.029 0.000 2.975 134 T HA 0.205 4.561 4.350 0.010 0.000 0.261 134 T C 0.367 175.083 174.700 0.027 0.000 0.984 134 T CA -0.344 61.773 62.100 0.027 0.000 0.911 134 T CB 0.233 69.112 68.868 0.019 0.000 1.127 134 T HN 0.617 nan 8.240 nan 0.000 0.514 135 K N 0.965 121.380 120.400 0.026 0.000 2.507 135 K HA 0.702 5.028 4.320 0.010 0.000 0.251 135 K C -1.737 174.875 176.600 0.020 0.000 0.943 135 K CA -0.995 55.303 56.287 0.018 0.000 0.794 135 K CB 2.806 35.309 32.500 0.004 0.000 1.188 135 K HN -0.061 nan 8.250 nan 0.000 0.428 136 V N 3.547 123.471 119.914 0.017 0.000 2.326 136 V HA 0.342 4.468 4.120 0.010 0.000 0.281 136 V C -0.302 175.763 176.094 -0.048 0.000 1.015 136 V CA -0.790 61.517 62.300 0.012 0.000 0.823 136 V CB 0.777 32.644 31.823 0.074 0.000 1.009 136 V HN 0.682 nan 8.190 nan 0.000 0.436 137 R N 2.718 123.178 120.500 -0.068 0.000 2.404 137 R HA 0.358 4.704 4.340 0.010 0.000 0.291 137 R C 1.227 177.490 176.300 -0.062 0.000 1.025 137 R CA -0.624 55.434 56.100 -0.070 0.000 0.991 137 R CB 1.583 31.841 30.300 -0.069 0.000 1.053 137 R HN 0.555 nan 8.270 nan 0.000 0.479 138 K N 1.321 121.698 120.400 -0.037 0.000 2.113 138 K HA -0.201 4.125 4.320 0.010 0.000 0.208 138 K C 1.785 178.401 176.600 0.028 0.000 1.047 138 K CA 2.164 58.459 56.287 0.012 0.000 0.928 138 K CB 0.037 32.535 32.500 -0.004 0.000 0.716 138 K HN 0.685 nan 8.250 nan 0.000 0.446 139 S N 0.557 116.244 115.700 -0.021 0.000 2.370 139 S HA -0.160 4.316 4.470 0.010 0.000 0.226 139 S C 2.140 176.700 174.600 -0.067 0.000 1.033 139 S CA 1.405 59.589 58.200 -0.027 0.000 1.011 139 S CB -1.137 62.043 63.200 -0.033 0.000 0.852 139 S HN 0.305 nan 8.310 nan 0.000 0.457 140 V N -1.062 118.747 119.914 -0.175 0.000 2.453 140 V HA -0.102 4.024 4.120 0.010 0.000 0.252 140 V C 1.880 177.772 176.094 -0.337 0.000 1.068 140 V CA 1.784 63.882 62.300 -0.337 0.000 1.070 140 V CB -1.198 30.298 31.823 -0.544 0.000 0.664 140 V HN 0.436 nan 8.190 nan 0.000 0.461 141 F N 0.193 120.152 119.950 0.016 0.000 2.731 141 F HA 0.425 4.958 4.527 0.010 0.000 0.298 141 F C 1.050 176.871 175.800 0.034 0.000 1.106 141 F CA -1.061 56.962 58.000 0.039 0.000 1.329 141 F CB -0.599 38.433 39.000 0.053 0.000 1.100 141 F HN 0.160 nan 8.300 nan 0.000 0.592 142 N N 0.895 119.696 118.700 0.169 0.000 2.412 142 N HA 0.202 4.948 4.740 0.010 0.000 0.258 142 N C 1.453 177.018 175.510 0.090 0.000 1.236 142 N CA 1.283 54.397 53.050 0.107 0.000 0.882 142 N CB 0.374 38.897 38.487 0.060 0.000 1.066 142 N HN 0.407 nan 8.380 nan 0.000 0.465 143 G N 1.468 110.317 108.800 0.080 0.000 2.189 143 G HA2 -0.281 3.685 3.960 0.010 0.000 0.267 143 G HA3 -0.281 3.685 3.960 0.010 0.000 0.267 143 G C 0.217 175.164 174.900 0.078 0.000 0.975 143 G CA -0.067 45.073 45.100 0.066 0.000 0.644 143 G HN 0.542 nan 8.290 nan 0.000 0.537 144 L N 1.284 122.575 121.223 0.114 0.000 2.391 144 L HA 0.213 4.559 4.340 0.010 0.000 0.249 144 L C 0.990 177.918 176.870 0.097 0.000 1.308 144 L CA -0.295 54.619 54.840 0.123 0.000 1.209 144 L CB -0.200 41.983 42.059 0.207 0.000 1.401 144 L HN 0.109 nan 8.230 nan 0.000 0.416 145 N N 0.521 119.261 118.700 0.066 0.000 2.322 145 N HA -0.023 4.723 4.740 0.010 0.000 0.194 145 N C 1.132 176.665 175.510 0.038 0.000 1.126 145 N CA 0.338 53.417 53.050 0.049 0.000 0.845 145 N CB 0.618 39.128 38.487 0.039 0.000 0.976 145 N HN 0.513 nan 8.380 nan 0.000 0.475 146 Q N -0.433 119.391 119.800 0.041 0.000 2.281 146 Q HA 0.230 4.576 4.340 0.010 0.000 0.215 146 Q C 0.372 176.391 176.000 0.032 0.000 0.867 146 Q CA -0.023 55.797 55.803 0.029 0.000 0.940 146 Q CB 0.476 29.227 28.738 0.022 0.000 1.111 146 Q HN 0.235 nan 8.270 nan 0.000 0.513 147 M N 1.860 121.489 119.600 0.049 0.000 2.327 147 M HA 0.007 4.493 4.480 0.010 0.000 0.353 147 M C 1.372 177.694 176.300 0.036 0.000 1.539 147 M CA 0.576 55.910 55.300 0.055 0.000 1.039 147 M CB 0.105 32.758 32.600 0.089 0.000 1.967 147 M HN 0.188 nan 8.290 nan 0.000 0.459 148 I N 1.056 121.646 120.570 0.032 0.000 3.883 148 I HA 0.240 4.416 4.170 0.010 0.000 0.305 148 I C 0.069 176.214 176.117 0.047 0.000 1.247 148 I CA 0.090 61.408 61.300 0.029 0.000 1.350 148 I CB 0.600 38.610 38.000 0.016 0.000 1.194 148 I HN 0.249 nan 8.210 nan 0.000 0.441 149 V N 2.587 122.526 119.914 0.042 0.000 2.638 149 V HA 0.519 4.646 4.120 0.010 0.000 0.306 149 V C -0.585 175.559 176.094 0.084 0.000 1.052 149 V CA -0.637 61.696 62.300 0.054 0.000 0.885 149 V CB 2.285 34.047 31.823 -0.103 0.000 0.999 149 V HN 0.056 nan 8.190 nan 0.000 0.424 150 V N 3.419 123.416 119.914 0.137 0.000 2.577 150 V HA 0.595 4.721 4.120 0.010 0.000 0.303 150 V C -0.681 175.511 176.094 0.163 0.000 1.042 150 V CA -0.593 61.777 62.300 0.116 0.000 0.872 150 V CB 2.036 33.871 31.823 0.020 0.000 0.998 150 V HN 0.983 nan 8.190 nan 0.000 0.423 151 E N 4.554 124.844 120.200 0.151 0.000 2.165 151 E HA 0.593 4.949 4.350 0.010 0.000 0.266 151 E C -0.702 175.998 176.600 0.167 0.000 0.889 151 E CA -0.290 56.212 56.400 0.169 0.000 0.756 151 E CB 1.509 31.279 29.700 0.117 0.000 1.131 151 E HN 0.589 nan 8.360 nan 0.000 0.411 152 L N 3.661 124.976 121.223 0.153 0.000 3.333 152 L HA 0.477 4.823 4.340 0.010 0.000 0.299 152 L C 0.879 177.783 176.870 0.057 0.000 1.256 152 L CA -0.370 54.545 54.840 0.127 0.000 1.037 152 L CB 0.900 43.048 42.059 0.149 0.000 1.423 152 L HN 0.645 nan 8.230 nan 0.000 0.605 153 G N -0.673 108.170 108.800 0.072 0.000 2.621 153 G HA2 0.299 4.265 3.960 0.010 0.000 0.271 153 G HA3 0.299 4.265 3.960 0.010 0.000 0.271 153 G C 0.233 174.844 174.900 -0.482 0.000 1.236 153 G CA 0.018 45.070 45.100 -0.079 0.000 0.958 153 G HN 0.166 nan 8.290 nan 0.000 0.512 154 T N 0.460 114.783 114.554 -0.385 0.000 3.357 154 T HA -0.180 4.176 4.350 0.010 0.000 0.422 154 T C -0.232 174.344 174.700 -0.207 0.000 0.768 154 T CA 1.049 62.950 62.100 -0.332 0.000 2.153 154 T CB -1.516 67.074 68.868 -0.464 0.000 1.688 154 T HN 0.656 nan 8.240 nan 0.000 0.659 155 N N 0.924 119.561 118.700 -0.105 0.000 2.331 155 N HA 0.312 5.058 4.740 0.010 0.000 0.280 155 N C -2.277 173.222 175.510 -0.017 0.000 1.155 155 N CA -1.620 51.401 53.050 -0.047 0.000 0.822 155 N CB 2.732 41.207 38.487 -0.020 0.000 1.619 155 N HN -0.006 nan 8.380 nan 0.000 0.476 156 P HA -0.006 nan 4.420 nan 0.000 0.242 156 P C 0.642 177.951 177.300 0.015 0.000 1.197 156 P CA -0.057 63.045 63.100 0.005 0.000 0.765 156 P CB 0.309 32.013 31.700 0.007 0.000 0.936 157 L N 0.757 121.993 121.223 0.022 0.000 2.693 157 L HA -0.111 4.235 4.340 0.010 0.000 0.292 157 L C 0.427 177.318 176.870 0.035 0.000 1.243 157 L CA 1.121 55.982 54.840 0.035 0.000 0.903 157 L CB -0.378 41.714 42.059 0.054 0.000 1.160 157 L HN -0.073 nan 8.230 nan 0.000 0.496 158 K N 3.121 123.541 120.400 0.034 0.000 2.211 158 K HA 0.378 4.704 4.320 0.010 0.000 0.237 158 K C 1.120 177.743 176.600 0.039 0.000 1.002 158 K CA -0.457 55.849 56.287 0.032 0.000 0.885 158 K CB 1.414 33.928 32.500 0.024 0.000 1.136 158 K HN 0.575 nan 8.250 nan 0.000 0.448 159 S N 0.425 116.146 115.700 0.035 0.000 2.382 159 S HA -0.151 4.325 4.470 0.010 0.000 0.228 159 S C 1.842 176.461 174.600 0.031 0.000 1.027 159 S CA 1.758 59.981 58.200 0.039 0.000 0.991 159 S CB -0.257 62.963 63.200 0.033 0.000 0.823 159 S HN 0.757 nan 8.310 nan 0.000 0.469 160 S N 1.238 116.952 115.700 0.023 0.000 2.465 160 S HA -0.035 4.441 4.470 0.010 0.000 0.241 160 S C 1.772 176.381 174.600 0.015 0.000 1.000 160 S CA 1.023 59.233 58.200 0.016 0.000 0.964 160 S CB -0.664 62.543 63.200 0.013 0.000 0.763 160 S HN 0.526 nan 8.310 nan 0.000 0.512 161 G N 0.656 109.469 108.800 0.021 0.000 2.880 161 G HA2 0.351 4.317 3.960 0.010 0.000 0.209 161 G HA3 0.351 4.317 3.960 0.010 0.000 0.209 161 G C 0.401 175.311 174.900 0.017 0.000 1.157 161 G CA -0.329 44.783 45.100 0.020 0.000 0.779 161 G HN 0.566 nan 8.290 nan 0.000 0.539 162 I N 1.817 122.398 120.570 0.020 0.000 2.307 162 I HA 0.202 4.378 4.170 0.010 0.000 0.289 162 I C -0.306 175.792 176.117 -0.032 0.000 1.021 162 I CA -0.633 60.664 61.300 -0.004 0.000 1.224 162 I CB 1.254 39.282 38.000 0.047 0.000 1.376 162 I HN 0.065 nan 8.210 nan 0.000 0.470 163 E N 5.176 125.340 120.200 -0.060 0.000 2.442 163 E HA 0.010 4.366 4.350 0.010 0.000 0.262 163 E C -0.282 176.281 176.600 -0.062 0.000 1.004 163 E CA -0.210 56.159 56.400 -0.052 0.000 0.928 163 E CB 0.423 30.091 29.700 -0.053 0.000 0.937 163 E HN 0.413 nan 8.360 nan 0.000 0.446 164 N N 1.358 120.039 118.700 -0.030 0.000 2.412 164 N HA -0.004 4.742 4.740 0.010 0.000 0.258 164 N C 0.860 176.354 175.510 -0.027 0.000 1.236 164 N CA 1.116 54.156 53.050 -0.017 0.000 0.882 164 N CB 0.840 39.325 38.487 -0.004 0.000 1.066 164 N HN 0.812 nan 8.380 nan 0.000 0.465 165 G N 1.024 109.815 108.800 -0.015 0.000 2.168 165 G HA2 -0.341 3.625 3.960 0.010 0.000 0.257 165 G HA3 -0.341 3.625 3.960 0.010 0.000 0.257 165 G C 1.156 176.021 174.900 -0.059 0.000 0.997 165 G CA 0.780 45.874 45.100 -0.009 0.000 0.708 165 G HN 0.798 nan 8.290 nan 0.000 0.520 166 A N -0.420 122.290 122.820 -0.183 0.000 1.940 166 A HA 0.185 4.511 4.320 0.010 0.000 0.219 166 A C 1.886 179.287 177.584 -0.306 0.000 1.176 166 A CA 2.037 53.898 52.037 -0.293 0.000 0.631 166 A CB -0.424 18.260 19.000 -0.526 0.000 0.814 166 A HN 0.833 nan 8.150 nan 0.000 0.446 167 F N -0.941 118.983 119.950 -0.044 0.000 2.811 167 F HA 0.078 4.611 4.527 0.010 0.000 0.301 167 F C 2.227 177.952 175.800 -0.125 0.000 1.151 167 F CA 0.715 58.574 58.000 -0.235 0.000 1.412 167 F CB -0.136 38.691 39.000 -0.288 0.000 1.113 167 F HN 0.232 nan 8.300 nan 0.000 0.579 168 Q N 0.977 120.818 119.800 0.069 0.000 2.226 168 Q HA -0.089 4.257 4.340 0.010 0.000 0.204 168 Q C 2.408 178.440 176.000 0.054 0.000 0.975 168 Q CA 1.565 57.401 55.803 0.055 0.000 0.866 168 Q CB -0.472 28.289 28.738 0.038 0.000 0.915 168 Q HN 0.401 nan 8.270 nan 0.000 0.440 169 G N -0.467 108.378 108.800 0.076 0.000 2.625 169 G HA2 -0.079 3.887 3.960 0.010 0.000 0.214 169 G HA3 -0.079 3.887 3.960 0.010 0.000 0.214 169 G C 0.283 175.235 174.900 0.086 0.000 1.132 169 G CA -0.027 45.127 45.100 0.089 0.000 0.782 169 G HN 0.255 nan 8.290 nan 0.000 0.538 170 M N 0.615 120.255 119.600 0.067 0.000 2.365 170 M HA 0.305 4.791 4.480 0.010 0.000 0.350 170 M C 0.731 177.048 176.300 0.028 0.000 1.274 170 M CA -0.350 54.979 55.300 0.048 0.000 1.252 170 M CB 1.590 34.197 32.600 0.013 0.000 1.297 170 M HN -0.161 nan 8.290 nan 0.000 0.438 171 K N 1.011 121.429 120.400 0.031 0.000 2.366 171 K HA 0.017 4.343 4.320 0.010 0.000 0.198 171 K C 1.015 177.623 176.600 0.013 0.000 1.044 171 K CA 1.015 57.314 56.287 0.020 0.000 0.973 171 K CB 0.229 32.741 32.500 0.021 0.000 0.767 171 K HN 0.391 nan 8.250 nan 0.000 0.475 172 K N -0.132 120.277 120.400 0.015 0.000 2.358 172 K HA 0.132 4.458 4.320 0.010 0.000 0.200 172 K C -0.431 176.174 176.600 0.009 0.000 1.030 172 K CA -0.373 55.921 56.287 0.011 0.000 1.097 172 K CB 0.377 32.886 32.500 0.013 0.000 0.862 172 K HN -0.037 nan 8.250 nan 0.000 0.534 173 L N 1.191 122.416 121.223 0.004 0.000 2.559 173 L HA -0.068 4.278 4.340 0.010 0.000 0.274 173 L C 1.088 177.957 176.870 -0.001 0.000 1.205 173 L CA 0.752 55.589 54.840 -0.004 0.000 0.907 173 L CB 1.143 43.178 42.059 -0.039 0.000 1.153 173 L HN -0.070 nan 8.230 nan 0.000 0.490 174 S N 4.051 119.768 115.700 0.028 0.000 2.564 174 S HA 0.149 4.625 4.470 0.010 0.000 0.231 174 S C -0.200 174.454 174.600 0.091 0.000 1.067 174 S CA -0.148 58.079 58.200 0.045 0.000 0.908 174 S CB 0.065 63.298 63.200 0.056 0.000 0.809 174 S HN 0.647 nan 8.310 nan 0.000 0.491 175 Y N 0.904 121.174 120.300 -0.049 0.000 2.406 175 Y HA 0.697 5.253 4.550 0.011 0.000 0.340 175 Y C -1.255 174.596 175.900 -0.081 0.000 0.975 175 Y CA -1.128 56.950 58.100 -0.036 0.000 1.056 175 Y CB 1.352 39.816 38.460 0.007 0.000 1.210 175 Y HN 0.195 nan 8.280 nan 0.000 0.448 176 I N 6.930 127.330 120.570 -0.284 0.000 2.619 176 I HA 0.558 4.734 4.170 0.010 0.000 0.292 176 I C -1.620 174.276 176.117 -0.369 0.000 1.100 176 I CA -0.942 60.209 61.300 -0.248 0.000 1.043 176 I CB 1.565 39.316 38.000 -0.414 0.000 1.239 176 I HN 0.803 nan 8.210 nan 0.000 0.420 177 R N 7.839 128.275 120.500 -0.106 0.000 2.513 177 R HA 0.675 5.021 4.340 0.010 0.000 0.301 177 R C -1.927 174.378 176.300 0.009 0.000 0.968 177 R CA -0.500 55.578 56.100 -0.037 0.000 0.872 177 R CB 1.351 31.726 30.300 0.126 0.000 1.177 177 R HN 0.629 nan 8.270 nan 0.000 0.444 178 I N 4.244 124.808 120.570 -0.010 0.000 2.466 178 I HA 0.512 4.688 4.170 0.010 0.000 0.279 178 I C -0.629 175.512 176.117 0.039 0.000 1.033 178 I CA -0.617 60.696 61.300 0.022 0.000 1.123 178 I CB 1.844 39.851 38.000 0.011 0.000 1.237 178 I HN 0.685 nan 8.210 nan 0.000 0.460 179 A N 3.578 126.432 122.820 0.058 0.000 2.454 179 A HA 0.695 5.021 4.320 0.010 0.000 0.302 179 A C -0.378 177.230 177.584 0.039 0.000 1.079 179 A CA -0.464 51.613 52.037 0.066 0.000 0.731 179 A CB 1.005 20.066 19.000 0.102 0.000 1.299 179 A HN 0.725 nan 8.150 nan 0.000 0.413 180 D N 0.574 120.995 120.400 0.035 0.000 2.708 180 D HA -0.142 4.504 4.640 0.010 0.000 0.236 180 D C 0.603 176.898 176.300 -0.008 0.000 1.146 180 D CA 1.964 55.971 54.000 0.011 0.000 0.662 180 D CB -1.520 39.282 40.800 0.003 0.000 1.059 180 D HN 1.059 nan 8.370 nan 0.000 0.428 181 T N -3.978 110.581 114.554 0.008 0.000 2.768 181 T HA 0.420 4.776 4.350 0.010 0.000 0.268 181 T C 0.960 175.672 174.700 0.019 0.000 0.969 181 T CA -0.719 61.386 62.100 0.008 0.000 1.008 181 T CB 1.231 70.110 68.868 0.018 0.000 1.371 181 T HN -0.151 nan 8.240 nan 0.000 0.587 182 N N 0.633 119.346 118.700 0.021 0.000 2.322 182 N HA 0.187 4.933 4.740 0.010 0.000 0.194 182 N C 0.723 176.250 175.510 0.028 0.000 1.126 182 N CA -0.117 52.947 53.050 0.024 0.000 0.845 182 N CB -0.500 38.000 38.487 0.020 0.000 0.976 182 N HN 0.739 nan 8.380 nan 0.000 0.475 183 I N -0.575 120.015 120.570 0.034 0.000 2.752 183 I HA 0.026 4.202 4.170 0.010 0.000 0.287 183 I C 0.905 177.040 176.117 0.030 0.000 1.188 183 I CA 0.299 61.621 61.300 0.037 0.000 1.427 183 I CB 0.746 38.774 38.000 0.047 0.000 1.365 183 I HN -0.130 nan 8.210 nan 0.000 0.585 184 T N 0.297 114.867 114.554 0.027 0.000 2.975 184 T HA 0.209 4.565 4.350 0.010 0.000 0.261 184 T C 0.580 175.290 174.700 0.017 0.000 0.984 184 T CA 0.378 62.490 62.100 0.021 0.000 0.911 184 T CB -0.198 68.681 68.868 0.018 0.000 1.127 184 T HN 0.902 nan 8.240 nan 0.000 0.514 185 T N 0.010 114.577 114.554 0.021 0.000 2.903 185 T HA 0.710 5.066 4.350 0.010 0.000 0.299 185 T C -0.478 174.235 174.700 0.021 0.000 1.093 185 T CA -0.999 61.111 62.100 0.016 0.000 1.002 185 T CB 1.308 70.185 68.868 0.016 0.000 1.127 185 T HN 0.201 nan 8.240 nan 0.000 0.488 186 I N 2.799 123.376 120.570 0.012 0.000 2.683 186 I HA 0.209 4.385 4.170 0.010 0.000 0.286 186 I C -1.994 174.141 176.117 0.030 0.000 1.175 186 I CA -1.712 59.594 61.300 0.010 0.000 1.429 186 I CB 0.217 38.212 38.000 -0.008 0.000 1.371 186 I HN 0.455 nan 8.210 nan 0.000 0.569 187 P HA -0.006 nan 4.420 nan 0.000 0.265 187 P C -0.790 176.553 177.300 0.072 0.000 1.193 187 P CA -0.029 63.129 63.100 0.097 0.000 0.765 187 P CB 0.362 32.184 31.700 0.204 0.000 0.823 188 Q N 1.364 121.200 119.800 0.059 0.000 2.312 188 Q HA 0.374 4.720 4.340 0.010 0.000 0.236 188 Q C 1.121 177.152 176.000 0.052 0.000 0.965 188 Q CA 0.130 55.958 55.803 0.041 0.000 0.894 188 Q CB 0.696 29.449 28.738 0.025 0.000 1.225 188 Q HN 0.829 nan 8.270 nan 0.000 0.478 189 G N 1.350 110.173 108.800 0.038 0.000 2.272 189 G HA2 -0.254 3.712 3.960 0.010 0.000 0.280 189 G HA3 -0.254 3.712 3.960 0.010 0.000 0.280 189 G C -0.148 174.790 174.900 0.064 0.000 1.067 189 G CA -0.005 45.118 45.100 0.039 0.000 0.902 189 G HN 0.398 nan 8.290 nan 0.000 0.500 190 L N 1.055 122.315 121.223 0.061 0.000 2.417 190 L HA 0.374 4.720 4.340 0.010 0.000 0.268 190 L C -1.172 175.716 176.870 0.029 0.000 1.158 190 L CA -1.981 52.897 54.840 0.063 0.000 0.819 190 L CB 0.652 42.718 42.059 0.012 0.000 1.112 190 L HN 0.030 nan 8.230 nan 0.000 0.458 191 P HA 0.071 nan 4.420 nan 0.000 0.271 191 P C -2.231 175.064 177.300 -0.009 0.000 1.220 191 P CA -1.384 61.721 63.100 0.008 0.000 0.768 191 P CB 0.361 32.063 31.700 0.004 0.000 0.848 192 P HA -0.111 nan 4.420 nan 0.000 0.231 192 P C 1.209 178.502 177.300 -0.013 0.000 1.158 192 P CA 0.956 64.051 63.100 -0.009 0.000 0.763 192 P CB -0.222 31.476 31.700 -0.003 0.000 0.805 193 S N -0.936 114.756 115.700 -0.013 0.000 2.481 193 S HA -0.014 4.462 4.470 0.010 0.000 0.231 193 S C 1.082 175.670 174.600 -0.021 0.000 0.996 193 S CA -0.104 58.087 58.200 -0.014 0.000 0.942 193 S CB -1.179 62.016 63.200 -0.008 0.000 0.768 193 S HN 0.084 nan 8.310 nan 0.000 0.520 194 L N 2.830 124.033 121.223 -0.033 0.000 2.578 194 L HA 0.029 4.375 4.340 0.010 0.000 0.279 194 L C 1.827 178.670 176.870 -0.045 0.000 1.227 194 L CA 0.592 55.402 54.840 -0.050 0.000 0.900 194 L CB 0.606 42.614 42.059 -0.086 0.000 1.144 194 L HN 0.499 nan 8.230 nan 0.000 0.496 195 T N -1.299 113.234 114.554 -0.035 0.000 2.990 195 T HA 0.192 4.548 4.350 0.010 0.000 0.249 195 T C 0.434 175.096 174.700 -0.064 0.000 1.039 195 T CA -0.214 61.869 62.100 -0.029 0.000 1.036 195 T CB 0.339 69.209 68.868 0.004 0.000 0.994 195 T HN 0.575 nan 8.240 nan 0.000 0.489 196 E N 0.815 120.949 120.200 -0.110 0.000 2.263 196 E HA 0.576 4.932 4.350 0.010 0.000 0.268 196 E C -2.065 174.266 176.600 -0.449 0.000 0.884 196 E CA -0.922 55.312 56.400 -0.276 0.000 0.766 196 E CB 2.643 32.260 29.700 -0.138 0.000 1.196 196 E HN 0.104 nan 8.360 nan 0.000 0.416 197 L N 3.601 124.480 121.223 -0.575 0.000 2.372 197 L HA 0.334 4.680 4.340 0.010 0.000 0.273 197 L C -1.560 174.922 176.870 -0.647 0.000 0.989 197 L CA -0.466 54.072 54.840 -0.504 0.000 0.841 197 L CB 0.786 42.666 42.059 -0.298 0.000 1.225 197 L HN 0.546 nan 8.230 nan 0.000 0.414 198 H N 7.431 126.306 119.070 -0.326 0.000 2.638 198 H HA 0.478 5.040 4.556 0.010 0.000 0.317 198 H C -0.739 174.500 175.328 -0.148 0.000 1.006 198 H CA -0.546 55.360 56.048 -0.236 0.000 1.222 198 H CB 2.226 31.819 29.762 -0.280 0.000 1.419 198 H HN 0.433 nan 8.280 nan 0.000 0.489 199 L N 4.157 125.383 121.223 0.005 0.000 3.291 199 L HA 0.068 4.414 4.340 0.010 0.000 0.307 199 L C 0.304 177.208 176.870 0.057 0.000 1.303 199 L CA -0.482 54.365 54.840 0.012 0.000 0.949 199 L CB -0.091 41.956 42.059 -0.020 0.000 1.375 199 L HN 0.620 nan 8.230 nan 0.000 0.596 200 D N -0.682 119.775 120.400 0.095 0.000 2.372 200 D HA 0.263 4.909 4.640 0.010 0.000 0.243 200 D C 1.027 177.399 176.300 0.120 0.000 1.121 200 D CA 0.444 54.525 54.000 0.136 0.000 0.898 200 D CB 1.386 42.286 40.800 0.167 0.000 1.202 200 D HN 0.268 nan 8.370 nan 0.000 0.428 201 G N 1.820 110.720 108.800 0.167 0.000 2.221 201 G HA2 -0.248 3.718 3.960 0.010 0.000 0.265 201 G HA3 -0.248 3.718 3.960 0.010 0.000 0.265 201 G C 0.141 175.092 174.900 0.086 0.000 1.041 201 G CA 0.088 45.266 45.100 0.130 0.000 0.807 201 G HN 0.670 nan 8.290 nan 0.000 0.502 202 N N -0.406 118.343 118.700 0.082 0.000 2.786 202 N HA 0.455 5.201 4.740 0.010 0.000 0.315 202 N C 0.842 176.385 175.510 0.055 0.000 1.359 202 N CA -0.357 52.727 53.050 0.057 0.000 0.846 202 N CB 0.298 38.813 38.487 0.046 0.000 1.117 202 N HN 0.251 nan 8.380 nan 0.000 0.541 203 K N 0.502 120.927 120.400 0.041 0.000 2.792 203 K HA 0.437 4.763 4.320 0.010 0.000 0.207 203 K C -0.358 176.258 176.600 0.026 0.000 1.103 203 K CA -0.145 56.163 56.287 0.035 0.000 1.048 203 K CB 0.247 32.764 32.500 0.029 0.000 0.777 203 K HN 0.337 nan 8.250 nan 0.000 0.468 204 I N 1.806 122.392 120.570 0.026 0.000 2.648 204 I HA -0.088 4.088 4.170 0.010 0.000 0.284 204 I C 1.528 177.650 176.117 0.009 0.000 1.153 204 I CA 0.559 61.869 61.300 0.016 0.000 1.426 204 I CB 1.063 39.071 38.000 0.014 0.000 1.381 204 I HN 0.283 nan 8.210 nan 0.000 0.571 205 T N 1.511 116.067 114.554 0.004 0.000 2.975 205 T HA 0.218 4.574 4.350 0.010 0.000 0.257 205 T C 0.160 174.855 174.700 -0.009 0.000 1.003 205 T CA -0.296 61.803 62.100 -0.002 0.000 0.932 205 T CB 0.158 69.026 68.868 -0.000 0.000 1.087 205 T HN 0.677 nan 8.240 nan 0.000 0.512 206 K N 0.324 120.719 120.400 -0.009 0.000 2.546 206 K HA 0.644 4.970 4.320 0.010 0.000 0.264 206 K C -1.914 174.678 176.600 -0.014 0.000 0.937 206 K CA -1.040 55.239 56.287 -0.014 0.000 0.833 206 K CB 2.125 34.617 32.500 -0.013 0.000 1.378 206 K HN -0.107 nan 8.250 nan 0.000 0.432 207 V N 3.114 123.016 119.914 -0.020 0.000 2.318 207 V HA 0.143 4.269 4.120 0.010 0.000 0.271 207 V C -0.477 175.605 176.094 -0.020 0.000 1.030 207 V CA -0.454 61.833 62.300 -0.021 0.000 0.844 207 V CB 0.658 32.464 31.823 -0.028 0.000 1.015 207 V HN 0.907 nan 8.190 nan 0.000 0.460 208 D N 4.493 124.884 120.400 -0.015 0.000 2.193 208 D HA 0.416 5.062 4.640 0.010 0.000 0.249 208 D C 0.896 177.188 176.300 -0.013 0.000 1.034 208 D CA -0.270 53.722 54.000 -0.013 0.000 0.902 208 D CB 2.398 43.193 40.800 -0.009 0.000 1.182 208 D HN 0.356 nan 8.370 nan 0.000 0.436 209 A N 2.312 125.125 122.820 -0.013 0.000 1.933 209 A HA 0.031 4.357 4.320 0.010 0.000 0.218 209 A C 2.138 179.716 177.584 -0.010 0.000 1.175 209 A CA 1.943 53.973 52.037 -0.012 0.000 0.628 209 A CB -0.907 18.087 19.000 -0.011 0.000 0.814 209 A HN 0.740 nan 8.150 nan 0.000 0.444 210 A N 0.476 123.291 122.820 -0.008 0.000 1.933 210 A HA -0.105 4.221 4.320 0.010 0.000 0.218 210 A C 2.469 180.051 177.584 -0.003 0.000 1.175 210 A CA 2.263 54.297 52.037 -0.005 0.000 0.628 210 A CB -0.946 18.052 19.000 -0.003 0.000 0.814 210 A HN 1.017 nan 8.150 nan 0.000 0.444 211 S N -0.224 115.474 115.700 -0.004 0.000 2.423 211 S HA -0.008 4.468 4.470 0.010 0.000 0.231 211 S C 1.524 176.119 174.600 -0.008 0.000 1.014 211 S CA 1.337 59.535 58.200 -0.002 0.000 0.965 211 S CB -0.502 62.697 63.200 -0.002 0.000 0.785 211 S HN 0.455 nan 8.310 nan 0.000 0.495 212 L N 0.448 121.663 121.223 -0.014 0.000 2.592 212 L HA 0.294 4.640 4.340 0.010 0.000 0.227 212 L C 1.112 177.973 176.870 -0.015 0.000 1.127 212 L CA -0.113 54.715 54.840 -0.019 0.000 0.884 212 L CB -0.198 41.847 42.059 -0.022 0.000 1.065 212 L HN 0.211 nan 8.230 nan 0.000 0.457 213 K N 1.036 121.430 120.400 -0.010 0.000 2.484 213 K HA 0.126 4.452 4.320 0.010 0.000 0.280 213 K C 1.169 177.764 176.600 -0.009 0.000 1.013 213 K CA 0.974 57.256 56.287 -0.009 0.000 1.029 213 K CB 0.354 32.851 32.500 -0.006 0.000 0.902 213 K HN 0.219 nan 8.250 nan 0.000 0.481 214 G N 3.348 112.142 108.800 -0.010 0.000 2.179 214 G HA2 -0.256 3.710 3.960 0.010 0.000 0.260 214 G HA3 -0.256 3.710 3.960 0.010 0.000 0.260 214 G C 0.225 175.120 174.900 -0.009 0.000 0.977 214 G CA 0.222 45.317 45.100 -0.008 0.000 0.641 214 G HN 0.596 nan 8.290 nan 0.000 0.533 215 L N 1.768 122.983 121.223 -0.013 0.000 2.533 215 L HA 0.217 4.563 4.340 0.010 0.000 0.239 215 L C 1.670 178.537 176.870 -0.005 0.000 1.376 215 L CA 0.475 55.305 54.840 -0.016 0.000 1.240 215 L CB -0.595 41.447 42.059 -0.029 0.000 1.487 215 L HN 0.539 nan 8.230 nan 0.000 0.419 216 N N -1.236 117.471 118.700 0.011 0.000 2.461 216 N HA -0.096 4.650 4.740 0.010 0.000 0.188 216 N C 1.065 176.650 175.510 0.125 0.000 1.134 216 N CA 0.217 53.305 53.050 0.062 0.000 0.878 216 N CB 0.190 38.718 38.487 0.067 0.000 0.972 216 N HN 0.308 nan 8.380 nan 0.000 0.456 217 N N 0.048 118.767 118.700 0.032 0.000 2.236 217 N HA 0.047 4.793 4.740 0.010 0.000 0.196 217 N C -0.425 175.084 175.510 -0.002 0.000 1.114 217 N CA -0.184 52.865 53.050 -0.003 0.000 0.859 217 N CB 0.426 38.897 38.487 -0.027 0.000 0.982 217 N HN 0.235 nan 8.380 nan 0.000 0.493 218 L N 1.517 122.739 121.223 -0.002 0.000 2.534 218 L HA 0.069 4.415 4.340 0.010 0.000 0.271 218 L C 1.140 178.008 176.870 -0.002 0.000 1.178 218 L CA 0.097 54.922 54.840 -0.026 0.000 0.907 218 L CB 0.666 42.697 42.059 -0.047 0.000 1.164 218 L HN 0.049 nan 8.230 nan 0.000 0.482 219 A N 5.232 128.044 122.820 -0.013 0.000 1.993 219 A HA 0.250 4.576 4.320 0.010 0.000 0.207 219 A C 0.590 178.169 177.584 -0.007 0.000 1.224 219 A CA 0.367 52.414 52.037 0.017 0.000 0.749 219 A CB 0.165 19.181 19.000 0.027 0.000 0.884 219 A HN 0.626 nan 8.150 nan 0.000 0.467 220 K N -0.454 119.903 120.400 -0.071 0.000 2.378 220 K HA 0.612 4.938 4.320 0.010 0.000 0.252 220 K C -2.020 174.432 176.600 -0.248 0.000 0.931 220 K CA -0.643 55.567 56.287 -0.129 0.000 0.794 220 K CB 2.445 34.877 32.500 -0.113 0.000 1.181 220 K HN 0.107 nan 8.250 nan 0.000 0.425 221 L N 1.502 122.596 121.223 -0.215 0.000 2.415 221 L HA 0.469 4.815 4.340 0.010 0.000 0.268 221 L C -0.782 175.981 176.870 -0.180 0.000 0.984 221 L CA -0.025 54.684 54.840 -0.219 0.000 0.853 221 L CB 1.542 43.527 42.059 -0.123 0.000 1.215 221 L HN 0.747 nan 8.230 nan 0.000 0.419 222 G N 5.168 113.825 108.800 -0.240 0.000 2.377 222 G HA2 0.540 4.506 3.960 0.010 0.000 0.316 222 G HA3 0.540 4.506 3.960 0.010 0.000 0.316 222 G C -0.114 174.789 174.900 0.006 0.000 1.115 222 G CA -0.286 44.781 45.100 -0.054 0.000 0.952 222 G HN 0.628 nan 8.290 nan 0.000 0.441 223 L N 2.647 123.900 121.223 0.051 0.000 3.267 223 L HA 0.182 4.528 4.340 0.010 0.000 0.289 223 L C 1.393 178.301 176.870 0.065 0.000 1.260 223 L CA -0.316 54.548 54.840 0.040 0.000 1.034 223 L CB 0.440 42.502 42.059 0.004 0.000 1.413 223 L HN 0.612 nan 8.230 nan 0.000 0.594 224 S N -0.488 115.288 115.700 0.126 0.000 2.573 224 S HA 0.198 4.675 4.470 0.010 0.000 0.277 224 S C 0.394 175.119 174.600 0.208 0.000 1.346 224 S CA -0.148 58.123 58.200 0.118 0.000 1.034 224 S CB 0.147 63.490 63.200 0.238 0.000 0.879 224 S HN 0.262 nan 8.310 nan 0.000 0.528 225 F N 0.339 120.293 119.950 0.008 0.000 3.039 225 F HA -0.182 4.352 4.527 0.010 0.000 0.287 225 F C 0.551 176.356 175.800 0.009 0.000 0.956 225 F CA 0.675 58.681 58.000 0.010 0.000 0.971 225 F CB -2.087 36.929 39.000 0.026 0.000 0.943 225 F HN 0.696 nan 8.300 nan 0.000 0.766 226 N N -0.938 117.813 118.700 0.084 0.000 3.061 226 N HA 0.492 5.239 4.740 0.010 0.000 0.346 226 N C 0.298 175.824 175.510 0.026 0.000 1.392 226 N CA -0.301 52.786 53.050 0.061 0.000 0.762 226 N CB 1.396 39.906 38.487 0.039 0.000 1.367 226 N HN -0.066 nan 8.380 nan 0.000 0.607 227 S N 0.440 116.149 115.700 0.015 0.000 2.581 227 S HA 0.396 4.872 4.470 0.010 0.000 0.245 227 S C 0.357 174.950 174.600 -0.012 0.000 1.115 227 S CA -0.380 57.821 58.200 0.001 0.000 1.093 227 S CB -0.398 62.808 63.200 0.009 0.000 0.853 227 S HN 0.310 nan 8.310 nan 0.000 0.479 228 I N 2.743 123.300 120.570 -0.022 0.000 2.533 228 I HA 0.030 4.206 4.170 0.010 0.000 0.284 228 I C 1.273 177.370 176.117 -0.034 0.000 1.109 228 I CA 0.009 61.293 61.300 -0.026 0.000 1.412 228 I CB 0.987 38.969 38.000 -0.030 0.000 1.396 228 I HN 0.334 nan 8.210 nan 0.000 0.543 229 S N 3.932 119.615 115.700 -0.028 0.000 2.526 229 S HA 0.527 5.003 4.470 0.010 0.000 0.220 229 S C 0.391 174.971 174.600 -0.033 0.000 1.017 229 S CA -0.144 58.038 58.200 -0.031 0.000 0.930 229 S CB 0.663 63.849 63.200 -0.024 0.000 0.856 229 S HN 0.709 nan 8.310 nan 0.000 0.497 230 A N 0.741 123.541 122.820 -0.032 0.000 2.547 230 A HA 0.703 5.029 4.320 0.010 0.000 0.297 230 A C -1.353 176.211 177.584 -0.034 0.000 1.056 230 A CA -0.622 51.395 52.037 -0.034 0.000 0.688 230 A CB 1.654 20.637 19.000 -0.028 0.000 1.282 230 A HN 0.309 nan 8.150 nan 0.000 0.400 231 V N 2.714 122.604 119.914 -0.040 0.000 2.350 231 V HA 0.283 4.409 4.120 0.010 0.000 0.285 231 V C -0.657 175.416 176.094 -0.036 0.000 1.014 231 V CA -0.766 61.511 62.300 -0.039 0.000 0.831 231 V CB 1.330 33.124 31.823 -0.049 0.000 1.000 231 V HN 0.900 nan 8.190 nan 0.000 0.433 232 D N 3.755 124.137 120.400 -0.029 0.000 2.525 232 D HA 0.011 4.657 4.640 0.010 0.000 0.235 232 D C 0.436 176.719 176.300 -0.027 0.000 1.137 232 D CA 0.446 54.431 54.000 -0.025 0.000 0.868 232 D CB 0.394 41.182 40.800 -0.020 0.000 1.180 232 D HN 0.438 nan 8.370 nan 0.000 0.465 233 N N 0.891 119.575 118.700 -0.027 0.000 2.395 233 N HA 0.223 4.969 4.740 0.010 0.000 0.246 233 N C 1.534 177.034 175.510 -0.018 0.000 1.246 233 N CA 0.955 53.990 53.050 -0.025 0.000 0.879 233 N CB 0.796 39.268 38.487 -0.025 0.000 1.098 233 N HN 0.630 nan 8.380 nan 0.000 0.444 234 G N 0.032 108.824 108.800 -0.012 0.000 2.225 234 G HA2 -0.346 3.620 3.960 0.010 0.000 0.254 234 G HA3 -0.346 3.620 3.960 0.010 0.000 0.254 234 G C 1.320 176.218 174.900 -0.003 0.000 0.988 234 G CA 0.628 45.724 45.100 -0.007 0.000 0.625 234 G HN 0.501 nan 8.290 nan 0.000 0.527 235 S N -0.081 115.614 115.700 -0.009 0.000 2.351 235 S HA -0.047 4.429 4.470 0.010 0.000 0.220 235 S C 2.182 176.781 174.600 -0.002 0.000 1.035 235 S CA 1.632 59.825 58.200 -0.012 0.000 1.031 235 S CB -0.211 62.975 63.200 -0.023 0.000 0.928 235 S HN 0.292 nan 8.310 nan 0.000 0.433 236 L N 1.250 122.477 121.223 0.007 0.000 2.217 236 L HA 0.190 4.536 4.340 0.010 0.000 0.211 236 L C 2.440 179.398 176.870 0.146 0.000 1.107 236 L CA 0.998 55.857 54.840 0.033 0.000 0.783 236 L CB -1.489 40.555 42.059 -0.026 0.000 0.919 236 L HN 0.291 nan 8.230 nan 0.000 0.442 237 A N -0.560 122.318 122.820 0.096 0.000 2.019 237 A HA -0.169 4.157 4.320 0.010 0.000 0.219 237 A C 1.980 179.562 177.584 -0.003 0.000 1.164 237 A CA 1.316 53.385 52.037 0.052 0.000 0.644 237 A CB -0.478 18.532 19.000 0.016 0.000 0.805 237 A HN 0.444 nan 8.150 nan 0.000 0.449 238 N N 0.149 118.851 118.700 0.003 0.000 2.459 238 N HA -0.054 4.692 4.740 0.010 0.000 0.181 238 N C 0.348 175.848 175.510 -0.017 0.000 1.046 238 N CA 1.455 54.496 53.050 -0.014 0.000 0.904 238 N CB -0.178 38.302 38.487 -0.012 0.000 0.964 238 N HN 0.592 nan 8.380 nan 0.000 0.444 239 T N -1.228 113.335 114.554 0.014 0.000 3.390 239 T HA 0.272 4.628 4.350 0.010 0.000 0.315 239 T C -1.995 172.740 174.700 0.058 0.000 1.799 239 T CA -1.659 60.454 62.100 0.021 0.000 1.553 239 T CB 1.616 70.502 68.868 0.030 0.000 1.002 239 T HN -0.032 nan 8.240 nan 0.000 0.715 240 P HA -0.115 nan 4.420 nan 0.000 0.222 240 P C 0.443 177.302 177.300 -0.734 0.000 1.147 240 P CA 1.127 63.921 63.100 -0.510 0.000 0.790 240 P CB -0.076 31.225 31.700 -0.665 0.000 0.780 241 H N -1.680 117.261 119.070 -0.215 0.000 2.542 241 H HA 0.243 4.805 4.556 0.010 0.000 0.283 241 H C 0.572 175.903 175.328 0.007 0.000 1.059 241 H CA -0.857 54.965 56.048 -0.377 0.000 1.162 241 H CB -0.196 29.262 29.762 -0.506 0.000 1.539 241 H HN 0.003 nan 8.280 nan 0.000 0.543 242 L N 1.682 123.034 121.223 0.215 0.000 2.540 242 L HA 0.006 4.353 4.340 0.010 0.000 0.276 242 L C 1.421 178.411 176.870 0.199 0.000 1.212 242 L CA 0.677 55.609 54.840 0.153 0.000 0.893 242 L CB 0.544 42.630 42.059 0.044 0.000 1.138 242 L HN 0.238 nan 8.230 nan 0.000 0.491 243 R N 2.308 122.883 120.500 0.126 0.000 2.257 243 R HA 0.270 4.616 4.340 0.010 0.000 0.195 243 R C -0.420 175.921 176.300 0.069 0.000 0.921 243 R CA 0.119 56.295 56.100 0.126 0.000 1.069 243 R CB 0.495 30.874 30.300 0.131 0.000 1.115 243 R HN 0.759 nan 8.270 nan 0.000 0.571 244 E N 1.190 121.415 120.200 0.042 0.000 2.224 244 E HA 0.258 4.614 4.350 0.010 0.000 0.265 244 E C -1.814 174.812 176.600 0.043 0.000 0.878 244 E CA -0.806 55.620 56.400 0.042 0.000 0.759 244 E CB 2.521 32.265 29.700 0.074 0.000 1.164 244 E HN -0.052 nan 8.360 nan 0.000 0.414 245 L N 3.166 124.429 121.223 0.067 0.000 2.406 245 L HA 0.297 4.643 4.340 0.010 0.000 0.270 245 L C -1.481 175.486 176.870 0.163 0.000 0.982 245 L CA -0.317 54.564 54.840 0.069 0.000 0.843 245 L CB 0.913 42.969 42.059 -0.004 0.000 1.225 245 L HN 0.579 nan 8.230 nan 0.000 0.412 246 H N 6.652 125.714 119.070 -0.014 0.000 2.597 246 H HA 0.395 4.958 4.556 0.010 0.000 0.303 246 H C 0.034 175.374 175.328 0.020 0.000 1.057 246 H CA -0.486 55.605 56.048 0.072 0.000 1.261 246 H CB 1.769 31.635 29.762 0.174 0.000 1.397 246 H HN 0.609 nan 8.280 nan 0.000 0.461 247 L N 3.272 124.537 121.223 0.070 0.000 3.229 247 L HA 0.049 4.395 4.340 0.010 0.000 0.286 247 L C 0.660 177.434 176.870 -0.160 0.000 1.239 247 L CA -0.333 54.490 54.840 -0.029 0.000 1.035 247 L CB 0.126 42.166 42.059 -0.033 0.000 1.408 247 L HN 0.642 nan 8.230 nan 0.000 0.593 248 N N -0.031 118.500 118.700 -0.281 0.000 2.381 248 N HA -0.111 4.635 4.740 0.010 0.000 0.241 248 N C -0.312 174.859 175.510 -0.565 0.000 1.279 248 N CA 0.106 52.784 53.050 -0.619 0.000 0.896 248 N CB 0.163 37.869 38.487 -1.303 0.000 1.118 248 N HN 0.111 nan 8.380 nan 0.000 0.438 249 N N -0.737 117.604 118.700 -0.599 0.000 2.746 249 N HA -0.152 4.594 4.740 0.010 0.000 0.250 249 N C -1.274 174.014 175.510 -0.371 0.000 1.055 249 N CA 0.648 53.330 53.050 -0.613 0.000 0.699 249 N CB -0.914 36.747 38.487 -1.377 0.000 0.919 249 N HN 0.628 nan 8.380 nan 0.000 0.548 250 N N -0.062 118.495 118.700 -0.238 0.000 3.455 250 N HA 0.392 5.138 4.740 0.010 0.000 0.358 250 N C -0.191 175.257 175.510 -0.103 0.000 1.580 250 N CA -0.554 52.414 53.050 -0.137 0.000 0.692 250 N CB 0.781 39.199 38.487 -0.115 0.000 1.978 250 N HN 0.062 nan 8.380 nan 0.000 0.651 251 K N 0.901 121.258 120.400 -0.072 0.000 2.758 251 K HA 0.407 4.733 4.320 0.010 0.000 0.208 251 K C -0.429 176.139 176.600 -0.053 0.000 1.091 251 K CA -0.115 56.139 56.287 -0.055 0.000 1.059 251 K CB 0.310 32.788 32.500 -0.035 0.000 0.801 251 K HN 0.291 nan 8.250 nan 0.000 0.470 252 L N 1.614 122.798 121.223 -0.065 0.000 2.453 252 L HA 0.001 4.347 4.340 0.010 0.000 0.272 252 L C 1.636 178.474 176.870 -0.054 0.000 1.182 252 L CA -0.226 54.578 54.840 -0.060 0.000 0.858 252 L CB 0.682 42.700 42.059 -0.068 0.000 1.120 252 L HN 0.061 nan 8.230 nan 0.000 0.474 253 V N -0.225 119.660 119.914 -0.048 0.000 3.565 253 V HA 0.180 4.306 4.120 0.010 0.000 0.260 253 V C 0.391 176.456 176.094 -0.049 0.000 1.231 253 V CA 0.342 62.615 62.300 -0.044 0.000 1.100 253 V CB -0.395 31.405 31.823 -0.038 0.000 0.807 253 V HN 0.888 nan 8.190 nan 0.000 0.454 254 K N 0.762 121.129 120.400 -0.056 0.000 2.509 254 K HA 0.693 5.019 4.320 0.010 0.000 0.266 254 K C -0.595 175.957 176.600 -0.079 0.000 0.987 254 K CA -0.354 55.894 56.287 -0.065 0.000 0.868 254 K CB 2.405 34.863 32.500 -0.070 0.000 1.421 254 K HN 0.248 nan 8.250 nan 0.000 0.444 255 V N -0.738 119.114 119.914 -0.102 0.000 2.673 255 V HA 0.203 4.329 4.120 0.010 0.000 0.303 255 V C -2.165 173.829 176.094 -0.167 0.000 1.046 255 V CA -1.139 61.067 62.300 -0.157 0.000 1.126 255 V CB -0.590 31.045 31.823 -0.313 0.000 0.934 255 V HN 0.729 nan 8.190 nan 0.000 0.487 256 P HA 0.167 nan 4.420 nan 0.000 0.264 256 P C 0.538 177.753 177.300 -0.141 0.000 1.183 256 P CA 0.672 63.700 63.100 -0.121 0.000 0.763 256 P CB 0.163 31.804 31.700 -0.099 0.000 0.807 257 G N 1.275 110.013 108.800 -0.102 0.000 2.614 257 G HA2 0.348 4.314 3.960 0.010 0.000 0.239 257 G HA3 0.348 4.314 3.960 0.010 0.000 0.239 257 G C 0.964 175.822 174.900 -0.069 0.000 1.240 257 G CA 0.110 45.156 45.100 -0.090 0.000 0.842 257 G HN 0.874 nan 8.290 nan 0.000 0.584 258 G N -0.179 108.590 108.800 -0.050 0.000 2.176 258 G HA2 -0.285 3.681 3.960 0.010 0.000 0.253 258 G HA3 -0.285 3.681 3.960 0.010 0.000 0.253 258 G C 1.280 176.202 174.900 0.037 0.000 0.979 258 G CA 0.615 45.715 45.100 0.000 0.000 0.641 258 G HN 0.637 nan 8.290 nan 0.000 0.530 259 L N 0.240 121.454 121.223 -0.017 0.000 2.056 259 L HA 0.092 4.438 4.340 0.010 0.000 0.207 259 L C 3.316 180.279 176.870 0.155 0.000 1.078 259 L CA 1.862 56.736 54.840 0.057 0.000 0.749 259 L CB -0.729 41.312 42.059 -0.030 0.000 0.901 259 L HN 0.390 nan 8.230 nan 0.000 0.433 260 A N 0.089 122.961 122.820 0.086 0.000 1.883 260 A HA -0.247 4.079 4.320 0.010 0.000 0.217 260 A C 1.909 179.550 177.584 0.094 0.000 1.186 260 A CA 2.180 54.281 52.037 0.107 0.000 0.624 260 A CB -0.551 18.474 19.000 0.041 0.000 0.822 260 A HN 0.389 nan 8.150 nan 0.000 0.444 261 D N -1.207 119.236 120.400 0.072 0.000 2.277 261 D HA -0.033 4.613 4.640 0.010 0.000 0.208 261 D C 0.685 177.029 176.300 0.073 0.000 0.962 261 D CA 0.304 54.338 54.000 0.056 0.000 0.865 261 D CB -0.416 40.403 40.800 0.031 0.000 0.939 261 D HN 0.559 nan 8.370 nan 0.000 0.510 262 H N 1.549 120.634 119.070 0.026 0.000 2.848 262 H HA 0.050 4.612 4.556 0.010 0.000 0.341 262 H C 0.861 176.203 175.328 0.023 0.000 1.060 262 H CA 0.704 56.773 56.048 0.035 0.000 1.444 262 H CB 0.901 30.691 29.762 0.046 0.000 1.446 262 H HN -0.069 nan 8.280 nan 0.000 0.583 263 K N 3.833 124.177 120.400 -0.093 0.000 2.361 263 K HA -0.013 4.313 4.320 0.010 0.000 0.194 263 K C 0.491 176.970 176.600 -0.201 0.000 1.032 263 K CA 0.383 56.607 56.287 -0.105 0.000 1.048 263 K CB 0.767 33.187 32.500 -0.133 0.000 0.842 263 K HN 0.529 nan 8.250 nan 0.000 0.526 264 Y N 0.133 120.475 120.300 0.071 0.000 2.483 264 Y HA 0.189 4.745 4.550 0.010 0.000 0.258 264 Y C 0.684 176.687 175.900 0.172 0.000 1.083 264 Y CA -1.093 57.089 58.100 0.136 0.000 1.283 264 Y CB 0.445 38.992 38.460 0.145 0.000 1.178 264 Y HN -0.100 nan 8.280 nan 0.000 0.515 265 I N 1.633 122.443 120.570 0.399 0.000 2.741 265 I HA -0.148 4.028 4.170 0.010 0.000 0.288 265 I C 0.760 176.879 176.117 0.004 0.000 1.192 265 I CA 1.138 62.504 61.300 0.110 0.000 1.426 265 I CB 0.616 38.585 38.000 -0.051 0.000 1.367 265 I HN 0.329 nan 8.210 nan 0.000 0.563 266 Q N 4.511 124.352 119.800 0.068 0.000 2.342 266 Q HA 0.308 4.654 4.340 0.010 0.000 0.261 266 Q C -0.740 175.376 176.000 0.194 0.000 0.841 266 Q CA 0.079 55.930 55.803 0.080 0.000 0.969 266 Q CB 1.112 29.882 28.738 0.053 0.000 1.136 266 Q HN 0.490 nan 8.270 nan 0.000 0.528 267 V N 1.705 121.684 119.914 0.107 0.000 2.443 267 V HA 0.379 4.505 4.120 0.010 0.000 0.293 267 V C -0.842 175.189 176.094 -0.105 0.000 1.021 267 V CA -0.658 61.612 62.300 -0.050 0.000 0.848 267 V CB 2.002 33.724 31.823 -0.168 0.000 0.998 267 V HN -0.140 nan 8.190 nan 0.000 0.424 268 V N 5.533 125.388 119.914 -0.097 0.000 2.419 268 V HA 0.425 4.551 4.120 0.010 0.000 0.287 268 V C -0.990 175.124 176.094 0.033 0.000 1.017 268 V CA -0.688 61.605 62.300 -0.013 0.000 0.844 268 V CB 1.346 33.279 31.823 0.183 0.000 1.011 268 V HN 0.765 nan 8.190 nan 0.000 0.429 269 Y N 5.235 125.514 120.300 -0.035 0.000 2.367 269 Y HA 0.497 5.053 4.550 0.010 0.000 0.342 269 Y C 0.789 176.602 175.900 -0.144 0.000 0.979 269 Y CA -0.761 57.287 58.100 -0.087 0.000 1.161 269 Y CB 1.478 39.814 38.460 -0.207 0.000 1.155 269 Y HN 0.528 nan 8.280 nan 0.000 0.503 270 L N 3.660 124.899 121.223 0.026 0.000 3.298 270 L HA 0.139 4.485 4.340 0.010 0.000 0.296 270 L C 0.082 176.805 176.870 -0.246 0.000 1.237 270 L CA -0.459 54.320 54.840 -0.101 0.000 1.038 270 L CB -0.059 42.011 42.059 0.019 0.000 1.423 270 L HN 0.728 nan 8.230 nan 0.000 0.605 271 H N -1.952 116.871 119.070 -0.411 0.000 2.757 271 H HA 0.213 4.775 4.556 0.010 0.000 0.370 271 H C 0.123 175.192 175.328 -0.431 0.000 1.172 271 H CA -0.425 55.204 56.048 -0.699 0.000 1.426 271 H CB -0.042 28.744 29.762 -1.626 0.000 1.438 271 H HN 0.060 nan 8.280 nan 0.000 0.612 272 N N 0.680 119.217 118.700 -0.272 0.000 2.681 272 N HA -0.228 4.518 4.740 0.010 0.000 0.259 272 N C -1.194 174.191 175.510 -0.209 0.000 1.066 272 N CA 0.856 53.791 53.050 -0.192 0.000 0.717 272 N CB -0.900 37.468 38.487 -0.198 0.000 0.885 272 N HN 0.691 nan 8.380 nan 0.000 0.547 273 N N -0.323 118.285 118.700 -0.153 0.000 3.283 273 N HA 0.364 5.110 4.740 0.010 0.000 0.338 273 N C -0.228 175.237 175.510 -0.075 0.000 1.517 273 N CA -0.590 52.387 53.050 -0.121 0.000 0.733 273 N CB 0.632 39.043 38.487 -0.126 0.000 1.797 273 N HN 0.156 nan 8.380 nan 0.000 0.637 274 N N 0.427 119.089 118.700 -0.062 0.000 2.401 274 N HA 0.366 5.112 4.740 0.010 0.000 0.264 274 N C -1.056 174.428 175.510 -0.043 0.000 1.238 274 N CA -0.119 52.905 53.050 -0.044 0.000 0.889 274 N CB -0.224 38.240 38.487 -0.038 0.000 1.196 274 N HN 0.410 nan 8.380 nan 0.000 0.511 275 I N 1.110 121.652 120.570 -0.046 0.000 2.421 275 I HA 0.015 4.191 4.170 0.010 0.000 0.291 275 I C 1.224 177.314 176.117 -0.046 0.000 1.089 275 I CA -0.056 61.218 61.300 -0.042 0.000 1.354 275 I CB 0.902 38.883 38.000 -0.031 0.000 1.413 275 I HN 0.210 nan 8.210 nan 0.000 0.513 276 S N 4.320 119.990 115.700 -0.051 0.000 2.524 276 S HA 0.503 4.979 4.470 0.010 0.000 0.215 276 S C 0.474 175.024 174.600 -0.083 0.000 0.986 276 S CA -0.084 58.078 58.200 -0.063 0.000 0.911 276 S CB 0.474 63.643 63.200 -0.051 0.000 0.805 276 S HN 0.677 nan 8.310 nan 0.000 0.501 277 A N 0.612 123.389 122.820 -0.071 0.000 2.574 277 A HA 0.765 5.091 4.320 0.010 0.000 0.297 277 A C -1.478 176.071 177.584 -0.058 0.000 1.062 277 A CA -0.774 51.216 52.037 -0.078 0.000 0.686 277 A CB 1.007 19.964 19.000 -0.072 0.000 1.285 277 A HN 0.353 nan 8.150 nan 0.000 0.403 278 I N 1.857 122.393 120.570 -0.056 0.000 2.439 278 I HA 0.511 4.687 4.170 0.010 0.000 0.285 278 I C 0.845 176.922 176.117 -0.066 0.000 1.021 278 I CA -0.425 60.854 61.300 -0.035 0.000 1.091 278 I CB 2.115 40.137 38.000 0.036 0.000 1.242 278 I HN 0.809 nan 8.210 nan 0.000 0.439 279 G N 2.393 111.146 108.800 -0.077 0.000 2.562 279 G HA2 0.276 4.242 3.960 0.010 0.000 0.275 279 G HA3 0.276 4.242 3.960 0.010 0.000 0.275 279 G C 0.944 175.786 174.900 -0.096 0.000 1.196 279 G CA -0.034 45.016 45.100 -0.082 0.000 0.908 279 G HN 0.682 nan 8.290 nan 0.000 0.524 280 S N -0.466 115.181 115.700 -0.089 0.000 2.453 280 S HA -0.060 4.416 4.470 0.010 0.000 0.231 280 S C 1.027 175.570 174.600 -0.095 0.000 1.005 280 S CA 0.710 58.850 58.200 -0.100 0.000 0.949 280 S CB 0.008 63.160 63.200 -0.080 0.000 0.774 280 S HN 0.445 nan 8.310 nan 0.000 0.510 281 N N 1.279 119.931 118.700 -0.081 0.000 2.389 281 N HA 0.245 4.991 4.740 0.010 0.000 0.260 281 N C -0.538 174.919 175.510 -0.089 0.000 1.191 281 N CA -0.046 52.966 53.050 -0.063 0.000 0.885 281 N CB 0.681 39.136 38.487 -0.053 0.000 1.162 281 N HN 0.271 nan 8.380 nan 0.000 0.512 282 D N -0.414 119.903 120.400 -0.137 0.000 2.183 282 D HA 0.030 4.676 4.640 0.010 0.000 0.203 282 D C 0.888 176.872 176.300 -0.527 0.000 0.969 282 D CA 1.073 54.881 54.000 -0.320 0.000 0.842 282 D CB 0.213 40.790 40.800 -0.372 0.000 0.957 282 D HN 0.270 nan 8.370 nan 0.000 0.484 283 F N -0.871 119.032 119.950 -0.079 0.000 2.577 283 F HA 0.218 4.751 4.527 0.010 0.000 0.276 283 F C 0.777 176.691 175.800 0.191 0.000 1.032 283 F CA -0.126 57.875 58.000 0.002 0.000 1.297 283 F CB 0.601 39.491 39.000 -0.185 0.000 1.061 283 F HN -0.221 nan 8.300 nan 0.000 0.680 284 c N 2.831 121.585 118.600 0.256 0.000 2.382 284 c HA 0.504 5.080 4.570 0.010 0.000 0.327 284 c C -2.074 172.067 174.090 0.084 0.000 1.250 284 c CA -1.785 54.667 56.329 0.206 0.000 1.707 284 c CB 1.348 43.954 42.510 0.159 0.000 2.272 284 c HN 0.013 nan 8.230 nan 0.000 0.506 285 P HA 0.201 nan 4.420 nan 0.000 0.272 285 P C -2.202 175.073 177.300 -0.041 0.000 1.230 285 P CA -0.819 62.290 63.100 0.015 0.000 0.788 285 P CB 0.176 31.893 31.700 0.028 0.000 0.949 286 P HA -0.043 nan 4.420 nan 0.000 0.216 286 P C 0.809 178.007 177.300 -0.170 0.000 1.150 286 P CA 1.454 64.493 63.100 -0.101 0.000 0.837 286 P CB -0.162 31.497 31.700 -0.070 0.000 0.786 287 G N -1.822 106.898 108.800 -0.134 0.000 2.448 287 G HA2 0.403 4.369 3.960 0.010 0.000 0.324 287 G HA3 0.403 4.369 3.960 0.010 0.000 0.324 287 G C -1.321 173.503 174.900 -0.127 0.000 1.203 287 G CA -0.470 44.528 45.100 -0.170 0.000 0.954 287 G HN -0.145 nan 8.290 nan 0.000 0.480 288 Y N 1.055 121.392 120.300 0.062 0.000 2.802 288 Y HA 0.024 4.580 4.550 0.010 0.000 0.333 288 Y C 0.951 176.885 175.900 0.056 0.000 1.244 288 Y CA 0.036 58.186 58.100 0.083 0.000 1.558 288 Y CB 0.420 38.943 38.460 0.105 0.000 1.233 288 Y HN 0.471 nan 8.280 nan 0.000 0.547 289 N N 1.973 120.791 118.700 0.197 0.000 2.558 289 N HA 0.064 4.810 4.740 0.010 0.000 0.242 289 N C 0.762 176.325 175.510 0.088 0.000 0.979 289 N CA -0.128 52.987 53.050 0.107 0.000 0.931 289 N CB 0.734 39.259 38.487 0.064 0.000 1.122 289 N HN 0.676 nan 8.380 nan 0.000 0.508 290 T N 0.544 115.137 114.554 0.065 0.000 2.897 290 T HA -0.094 4.262 4.350 0.010 0.000 0.271 290 T C 1.138 175.828 174.700 -0.016 0.000 1.084 290 T CA 1.006 63.119 62.100 0.021 0.000 1.123 290 T CB -0.016 68.856 68.868 0.007 0.000 0.865 290 T HN 0.265 nan 8.240 nan 0.000 0.496 291 K N 1.029 121.417 120.400 -0.020 0.000 2.418 291 K HA 0.182 4.508 4.320 0.010 0.000 0.195 291 K C 0.932 177.466 176.600 -0.109 0.000 1.035 291 K CA 0.240 56.492 56.287 -0.058 0.000 1.003 291 K CB 0.054 32.531 32.500 -0.038 0.000 0.793 291 K HN 0.516 nan 8.250 nan 0.000 0.494 292 K N 1.599 121.956 120.400 -0.072 0.000 2.258 292 K HA 0.283 4.609 4.320 0.010 0.000 0.284 292 K C -0.572 175.955 176.600 -0.123 0.000 1.051 292 K CA -0.234 55.994 56.287 -0.098 0.000 0.923 292 K CB 0.917 33.400 32.500 -0.029 0.000 1.046 292 K HN -0.045 nan 8.250 nan 0.000 0.474 293 A N 3.223 125.922 122.820 -0.200 0.000 2.483 293 A HA 0.066 4.392 4.320 0.010 0.000 0.238 293 A C 0.046 177.523 177.584 -0.178 0.000 1.070 293 A CA -0.020 51.909 52.037 -0.179 0.000 0.770 293 A CB 0.520 19.405 19.000 -0.192 0.000 1.008 293 A HN 0.742 nan 8.150 nan 0.000 0.497 294 S N 0.621 116.267 115.700 -0.090 0.000 2.548 294 S HA 0.417 4.893 4.470 0.010 0.000 0.277 294 S C -0.529 174.036 174.600 -0.059 0.000 1.315 294 S CA -0.340 57.850 58.200 -0.018 0.000 1.050 294 S CB -0.247 63.003 63.200 0.082 0.000 0.918 294 S HN 0.366 nan 8.310 nan 0.000 0.497 295 Y N 2.833 123.201 120.300 0.113 0.000 2.620 295 Y HA 0.053 4.609 4.550 0.010 0.000 0.330 295 Y C 1.826 177.757 175.900 0.052 0.000 1.186 295 Y CA 0.363 58.512 58.100 0.081 0.000 1.467 295 Y CB 0.573 39.080 38.460 0.079 0.000 1.262 295 Y HN 0.807 nan 8.280 nan 0.000 0.550 296 S N 0.905 116.725 115.700 0.199 0.000 2.505 296 S HA 0.419 4.895 4.470 0.010 0.000 0.216 296 S C 0.667 175.329 174.600 0.104 0.000 1.018 296 S CA 0.267 58.540 58.200 0.122 0.000 0.911 296 S CB 0.375 63.630 63.200 0.091 0.000 0.818 296 S HN 0.820 nan 8.310 nan 0.000 0.497 297 G N 0.604 109.473 108.800 0.115 0.000 2.684 297 G HA2 0.545 4.512 3.960 0.010 0.000 0.289 297 G HA3 0.545 4.512 3.960 0.010 0.000 0.289 297 G C -1.801 173.143 174.900 0.072 0.000 1.416 297 G CA -0.450 44.713 45.100 0.104 0.000 1.235 297 G HN 0.278 nan 8.290 nan 0.000 0.576 298 V N 1.854 121.768 119.914 0.000 0.000 2.525 298 V HA 0.701 4.827 4.120 0.010 0.000 0.299 298 V C 0.085 176.180 176.094 0.001 0.000 1.034 298 V CA -0.866 61.393 62.300 -0.069 0.000 0.863 298 V CB 1.776 33.338 31.823 -0.435 0.000 0.999 298 V HN 1.082 nan 8.190 nan 0.000 0.423 299 S N 5.159 120.949 115.700 0.150 0.000 2.454 299 S HA 0.797 5.273 4.470 0.010 0.000 0.306 299 S C -0.224 174.361 174.600 -0.025 0.000 1.100 299 S CA -0.597 57.652 58.200 0.081 0.000 1.087 299 S CB 1.650 64.876 63.200 0.044 0.000 1.019 299 S HN 0.569 nan 8.310 nan 0.000 0.480 300 L N 1.693 122.893 121.223 -0.040 0.000 3.360 300 L HA 0.346 4.692 4.340 0.010 0.000 0.303 300 L C 0.010 176.865 176.870 -0.026 0.000 1.218 300 L CA -0.502 54.320 54.840 -0.030 0.000 1.059 300 L CB 0.160 42.250 42.059 0.051 0.000 1.468 300 L HN 0.804 nan 8.230 nan 0.000 0.614 301 F N -0.881 119.082 119.950 0.022 0.000 2.532 301 F HA 0.223 4.756 4.527 0.010 0.000 0.323 301 F C 1.410 177.234 175.800 0.039 0.000 1.234 301 F CA -0.250 57.758 58.000 0.013 0.000 1.323 301 F CB -0.276 38.704 39.000 -0.033 0.000 1.183 301 F HN -0.049 nan 8.300 nan 0.000 0.589 302 S N 0.962 116.815 115.700 0.255 0.000 3.631 302 S HA -0.235 4.241 4.470 0.010 0.000 0.366 302 S C -0.619 173.992 174.600 0.019 0.000 0.993 302 S CA 0.606 58.884 58.200 0.129 0.000 1.167 302 S CB -1.895 61.397 63.200 0.153 0.000 0.909 302 S HN 0.771 nan 8.310 nan 0.000 0.478 303 N N -0.442 118.270 118.700 0.021 0.000 2.405 303 N HA 0.364 5.110 4.740 0.010 0.000 0.285 303 N C -2.044 173.464 175.510 -0.003 0.000 1.262 303 N CA -1.675 51.368 53.050 -0.012 0.000 0.773 303 N CB 1.715 40.186 38.487 -0.026 0.000 1.490 303 N HN -0.098 nan 8.380 nan 0.000 0.486 304 P HA -0.094 nan 4.420 nan 0.000 0.215 304 P C 0.184 177.441 177.300 -0.071 0.000 1.153 304 P CA 0.967 64.051 63.100 -0.027 0.000 0.853 304 P CB 0.097 31.779 31.700 -0.029 0.000 0.788 305 V N -0.556 119.302 119.914 -0.093 0.000 2.814 305 V HA -0.036 4.091 4.120 0.010 0.000 0.307 305 V C 0.381 176.358 176.094 -0.194 0.000 1.089 305 V CA 0.117 62.316 62.300 -0.169 0.000 1.212 305 V CB -0.474 31.277 31.823 -0.119 0.000 0.912 305 V HN 0.079 nan 8.190 nan 0.000 0.497 306 Q N 2.594 122.140 119.800 -0.424 0.000 2.348 306 Q HA 0.319 4.665 4.340 0.010 0.000 0.271 306 Q C 0.675 176.386 176.000 -0.481 0.000 1.067 306 Q CA -0.636 54.893 55.803 -0.457 0.000 0.839 306 Q CB 1.771 30.008 28.738 -0.836 0.000 1.354 306 Q HN 0.915 nan 8.270 nan 0.000 0.447 307 Y N 0.157 120.364 120.300 -0.155 0.000 2.228 307 Y HA -0.224 4.332 4.550 0.010 0.000 0.285 307 Y C 1.547 177.457 175.900 0.017 0.000 1.178 307 Y CA 1.644 59.733 58.100 -0.018 0.000 1.202 307 Y CB -0.533 37.975 38.460 0.080 0.000 0.974 307 Y HN 0.717 nan 8.280 nan 0.000 0.527 308 W N 1.420 122.304 121.300 -0.693 0.000 2.937 308 W HA 0.165 4.831 4.660 0.010 0.000 0.245 308 W C 0.368 176.773 176.519 -0.191 0.000 1.306 308 W CA 0.646 57.719 57.345 -0.453 0.000 1.470 308 W CB -0.708 28.387 29.460 -0.608 0.000 1.132 308 W HN 0.317 nan 8.180 nan 0.000 0.675 309 E N 0.815 120.680 120.200 -0.559 0.000 2.481 309 E HA 0.157 4.513 4.350 0.010 0.000 0.198 309 E C 0.056 176.543 176.600 -0.188 0.000 1.027 309 E CA -0.085 56.066 56.400 -0.414 0.000 0.900 309 E CB 0.314 29.620 29.700 -0.657 0.000 0.993 309 E HN 0.161 nan 8.360 nan 0.000 0.482 310 I N 2.681 123.185 120.570 -0.110 0.000 2.297 310 I HA 0.037 4.213 4.170 0.010 0.000 0.291 310 I C -0.093 176.022 176.117 -0.004 0.000 1.033 310 I CA -0.522 60.755 61.300 -0.037 0.000 1.253 310 I CB 0.930 38.959 38.000 0.048 0.000 1.396 310 I HN -0.129 nan 8.210 nan 0.000 0.476 311 Q N 7.858 127.638 119.800 -0.033 0.000 2.304 311 Q HA -0.059 4.287 4.340 0.010 0.000 0.315 311 Q C -1.538 174.459 176.000 -0.007 0.000 1.075 311 Q CA -0.640 55.152 55.803 -0.018 0.000 0.988 311 Q CB -0.021 28.693 28.738 -0.040 0.000 1.146 311 Q HN 0.393 nan 8.270 nan 0.000 0.383 312 P HA -0.306 nan 4.420 nan 0.000 0.215 312 P C 1.133 178.454 177.300 0.035 0.000 1.163 312 P CA 1.951 65.087 63.100 0.059 0.000 0.894 312 P CB -0.021 31.715 31.700 0.059 0.000 0.791 313 S N -1.773 113.929 115.700 0.003 0.000 2.441 313 S HA -0.215 4.261 4.470 0.010 0.000 0.242 313 S C 1.824 176.379 174.600 -0.075 0.000 1.018 313 S CA 2.024 60.214 58.200 -0.016 0.000 0.988 313 S CB -2.101 61.083 63.200 -0.028 0.000 0.778 313 S HN 0.161 nan 8.310 nan 0.000 0.498 314 T N 1.406 115.857 114.554 -0.172 0.000 2.778 314 T HA -0.045 4.311 4.350 0.010 0.000 0.269 314 T C 0.416 174.776 174.700 -0.567 0.000 1.050 314 T CA 1.316 63.178 62.100 -0.396 0.000 1.137 314 T CB -0.482 68.033 68.868 -0.588 0.000 0.860 314 T HN 0.582 nan 8.240 nan 0.000 0.468 315 F N 1.371 121.299 119.950 -0.037 0.000 2.925 315 F HA 0.336 4.869 4.527 0.010 0.000 0.302 315 F C 1.672 177.429 175.800 -0.071 0.000 1.189 315 F CA -1.094 56.859 58.000 -0.078 0.000 1.346 315 F CB -0.288 38.622 39.000 -0.150 0.000 0.954 315 F HN 0.069 nan 8.300 nan 0.000 0.506 316 R N -0.278 120.266 120.500 0.074 0.000 2.152 316 R HA -0.150 4.196 4.340 0.010 0.000 0.232 316 R C 1.701 178.019 176.300 0.030 0.000 1.117 316 R CA 1.776 57.929 56.100 0.089 0.000 0.981 316 R CB -1.439 28.947 30.300 0.143 0.000 0.870 316 R HN 0.507 nan 8.270 nan 0.000 0.451 317 c N -0.372 118.279 118.600 0.085 0.000 2.626 317 c HA 0.432 5.008 4.570 0.010 0.000 0.266 317 c C 0.799 174.812 174.090 -0.127 0.000 1.317 317 c CA -1.030 55.360 56.329 0.102 0.000 1.716 317 c CB -0.592 42.118 42.510 0.332 0.000 1.819 317 c HN 0.110 nan 8.230 nan 0.000 0.578 318 V N 1.669 121.467 119.914 -0.194 0.000 2.407 318 V HA 0.286 4.412 4.120 0.010 0.000 0.278 318 V C 0.053 175.908 176.094 -0.399 0.000 1.037 318 V CA 0.018 62.252 62.300 -0.109 0.000 0.900 318 V CB 0.598 32.435 31.823 0.023 0.000 0.983 318 V HN 0.445 nan 8.190 nan 0.000 0.459 319 Y N 2.626 122.972 120.300 0.075 0.000 2.444 319 Y HA 0.298 4.854 4.550 0.010 0.000 0.252 319 Y C 0.770 176.682 175.900 0.020 0.000 1.091 319 Y CA -0.342 57.779 58.100 0.036 0.000 1.276 319 Y CB 0.536 39.002 38.460 0.010 0.000 1.170 319 Y HN 0.358 nan 8.280 nan 0.000 0.517 320 V N 3.128 123.124 119.914 0.136 0.000 2.389 320 V HA 0.160 4.286 4.120 0.010 0.000 0.264 320 V C 1.439 177.538 176.094 0.008 0.000 1.049 320 V CA -0.456 61.883 62.300 0.066 0.000 0.932 320 V CB 1.232 33.091 31.823 0.060 0.000 1.011 320 V HN 0.287 nan 8.190 nan 0.000 0.475 321 R N 4.693 125.189 120.500 -0.006 0.000 2.148 321 R HA -0.067 4.279 4.340 0.010 0.000 0.227 321 R C 1.945 178.201 176.300 -0.073 0.000 1.103 321 R CA 1.667 57.739 56.100 -0.046 0.000 0.983 321 R CB -0.243 30.040 30.300 -0.029 0.000 0.874 321 R HN 0.770 nan 8.270 nan 0.000 0.451 322 A N 0.515 123.306 122.820 -0.048 0.000 2.121 322 A HA 0.007 4.333 4.320 0.010 0.000 0.218 322 A C 2.297 179.843 177.584 -0.062 0.000 1.154 322 A CA 1.293 53.297 52.037 -0.054 0.000 0.679 322 A CB -0.437 18.544 19.000 -0.031 0.000 0.795 322 A HN 0.433 nan 8.150 nan 0.000 0.458 323 A N -0.361 122.423 122.820 -0.059 0.000 1.908 323 A HA 0.064 4.390 4.320 0.010 0.000 0.218 323 A C 1.109 178.609 177.584 -0.139 0.000 1.181 323 A CA 1.420 53.423 52.037 -0.056 0.000 0.627 323 A CB -0.725 18.263 19.000 -0.021 0.000 0.818 323 A HN 0.391 nan 8.150 nan 0.000 0.445 324 V N 1.020 120.772 119.914 -0.270 0.000 2.406 324 V HA 0.248 4.374 4.120 0.010 0.000 0.272 324 V C -0.426 175.508 176.094 -0.268 0.000 1.043 324 V CA -0.175 61.857 62.300 -0.447 0.000 0.915 324 V CB 0.852 32.126 31.823 -0.915 0.000 0.988 324 V HN 0.558 nan 8.190 nan 0.000 0.466 325 Q N 5.536 125.241 119.800 -0.159 0.000 2.425 325 Q HA 0.633 4.979 4.340 0.010 0.000 0.254 325 Q C -0.893 175.153 176.000 0.076 0.000 1.032 325 Q CA -0.196 55.590 55.803 -0.029 0.000 0.798 325 Q CB 1.756 30.530 28.738 0.060 0.000 1.210 325 Q HN 0.654 nan 8.270 nan 0.000 0.491 326 L N 0.000 121.237 121.223 0.023 0.000 2.949 326 L HA 0.000 4.346 4.340 0.010 0.000 0.249 326 L CA 0.000 54.898 54.840 0.097 0.000 0.813 326 L CB 0.000 42.106 42.059 0.078 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502