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 2aam_1_E DATA FIRST_RESID 27 DATA SEQUENCE TEGWFXPFDN WLYQLQNADP VEISSSGFEI AVIDYSKDGS ESGEYSPEEI DATA SEQUENCE KIXVDAGVVP VAYVNIGQAE DYRFYWKESW YTNTPEWLGE EDPAWPGNYF DATA SEQUENCE VKYWYNEWKE IVFSYLDRVI DQGFKGIYLD RIDSFEYWAQ EGVISRRSAA DATA SEQUENCE RKXINFVLEI AEYVRERKPD XLIIPQNGEN ILDFDDGQLA STVSGWAVEN DATA SEQUENCE LFYLKTIPLE ENETKSRLEY LIRLNRKGKF ILSVDYVDDG SDSFENISRI DATA SEQUENCE LDYYEKAKRN GCIPYAARSD LELDEXNVIE GIQPPEA 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 173.949 174.700 -1.251 0.000 1.109 27 T CA 0.000 61.666 62.100 -0.724 0.000 1.349 27 T CB 0.000 68.523 68.868 -0.574 0.000 0.612 28 E N 2.304 122.025 120.200 -0.798 0.000 2.331 28 E HA 0.089 4.439 4.350 -0.000 0.000 0.199 28 E C 1.714 178.068 176.600 -0.410 0.000 1.008 28 E CA 1.295 57.313 56.400 -0.636 0.000 0.843 28 E CB -0.605 29.004 29.700 -0.151 0.000 0.761 28 E HN 0.875 nan 8.360 nan 0.000 0.507 29 G N 0.610 109.212 108.800 -0.330 0.000 2.991 29 G HA2 0.024 3.983 3.960 -0.000 0.000 0.262 29 G HA3 0.024 3.983 3.960 -0.000 0.000 0.262 29 G C -0.759 174.080 174.900 -0.101 0.000 0.765 29 G CA -0.494 44.518 45.100 -0.146 0.000 2.051 29 G HN 0.116 nan 8.290 nan 0.000 0.602 30 W N -0.007 121.337 121.300 0.074 0.000 2.170 30 W HA 0.491 5.151 4.660 -0.000 0.000 0.336 30 W C 0.668 177.274 176.519 0.145 0.000 1.283 30 W CA -1.124 56.282 57.345 0.102 0.000 1.224 30 W CB 0.600 30.105 29.460 0.076 0.000 1.132 30 W HN 0.266 nan 8.180 nan 0.000 0.571 34 F N 1.061 120.855 119.950 -0.260 0.000 2.522 34 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 34 F C 1.459 177.218 175.800 -0.068 0.000 1.077 34 F CA -1.006 56.904 58.000 -0.149 0.000 0.944 34 F CB 1.453 40.352 39.000 -0.168 0.000 1.175 34 F HN -0.295 nan 8.300 nan 0.000 0.468 35 D N 0.652 121.157 120.400 0.174 0.000 2.349 35 D HA 0.017 4.656 4.640 -0.000 0.000 0.215 35 D C -0.398 176.004 176.300 0.170 0.000 1.016 35 D CA 0.735 54.808 54.000 0.121 0.000 0.870 35 D CB -0.035 40.815 40.800 0.084 0.000 0.917 35 D HN 0.749 nan 8.370 nan 0.000 0.524 36 N N -1.174 117.678 118.700 0.252 0.000 3.261 36 N HA 0.304 5.044 4.740 -0.000 0.000 0.248 36 N C -1.459 174.319 175.510 0.447 0.000 1.498 36 N CA -1.010 52.247 53.050 0.345 0.000 0.884 36 N CB 0.520 39.202 38.487 0.326 0.000 1.428 36 N HN -0.066 nan 8.380 nan 0.000 0.517 37 W N -0.704 120.700 121.300 0.174 0.000 3.074 37 W HA 0.756 5.416 4.660 -0.000 0.000 0.332 37 W C -2.453 173.898 176.519 -0.281 0.000 1.253 37 W CA -0.938 56.385 57.345 -0.037 0.000 1.180 37 W CB 0.351 29.721 29.460 -0.150 0.000 1.445 37 W HN 0.676 nan 8.180 nan 0.000 0.573 38 L N 3.121 123.931 121.223 -0.688 0.000 2.362 38 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 38 L C -1.895 174.305 176.870 -1.116 0.000 0.998 38 L CA -0.761 53.214 54.840 -1.442 0.000 0.820 38 L CB 1.647 42.899 42.059 -1.344 0.000 1.270 38 L HN 0.353 nan 8.230 nan 0.000 0.415 39 Y N 4.630 123.880 120.300 -1.749 0.000 2.328 39 Y HA 0.587 5.137 4.550 -0.000 0.000 0.333 39 Y C -1.008 174.576 175.900 -0.526 0.000 0.958 39 Y CA -0.730 56.811 58.100 -0.931 0.000 1.167 39 Y CB 1.139 39.057 38.460 -0.903 0.000 1.151 39 Y HN 0.778 nan 8.280 nan 0.000 0.470 40 Q N 6.996 126.614 119.800 -0.304 0.000 2.406 40 Q HA 0.339 4.679 4.340 -0.000 0.000 0.244 40 Q C -1.119 174.771 176.000 -0.183 0.000 0.884 40 Q CA -0.140 55.514 55.803 -0.248 0.000 0.813 40 Q CB 1.016 29.643 28.738 -0.185 0.000 1.368 40 Q HN 0.953 nan 8.270 nan 0.000 0.439 41 L N 1.636 122.706 121.223 -0.254 0.000 2.585 41 L HA 0.258 4.598 4.340 -0.000 0.000 0.226 41 L C 0.250 177.057 176.870 -0.105 0.000 1.113 41 L CA 0.509 55.227 54.840 -0.204 0.000 0.876 41 L CB 0.482 42.306 42.059 -0.391 0.000 1.072 41 L HN 0.520 nan 8.230 nan 0.000 0.468 42 Q N -0.063 119.684 119.800 -0.087 0.000 2.372 42 Q HA 0.320 4.660 4.340 -0.000 0.000 0.273 42 Q C -0.464 175.523 176.000 -0.022 0.000 1.078 42 Q CA -0.816 54.955 55.803 -0.054 0.000 0.806 42 Q CB 1.874 30.567 28.738 -0.073 0.000 1.332 42 Q HN 0.069 nan 8.270 nan 0.000 0.435 43 N N -0.813 117.887 118.700 0.000 0.000 2.741 43 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 43 N C -0.798 174.744 175.510 0.052 0.000 1.115 43 N CA 1.041 54.102 53.050 0.019 0.000 0.724 43 N CB -1.270 37.217 38.487 -0.001 0.000 1.090 43 N HN 0.722 nan 8.380 nan 0.000 0.558 44 A N 0.599 123.480 122.820 0.102 0.000 2.454 44 A HA 0.279 4.599 4.320 -0.000 0.000 0.260 44 A C 0.289 177.953 177.584 0.134 0.000 1.106 44 A CA 0.096 52.191 52.037 0.097 0.000 0.780 44 A CB 0.394 19.453 19.000 0.099 0.000 1.044 44 A HN 0.188 nan 8.150 nan 0.000 0.498 45 D N 3.545 123.980 120.400 0.059 0.000 2.427 45 D HA 0.424 5.064 4.640 -0.000 0.000 0.226 45 D C -1.848 174.451 176.300 -0.002 0.000 1.076 45 D CA -2.067 51.965 54.000 0.054 0.000 0.849 45 D CB 1.469 42.294 40.800 0.042 0.000 1.052 45 D HN 0.126 nan 8.370 nan 0.000 0.515 46 P HA -0.170 nan 4.420 nan 0.000 0.216 46 P C 1.477 178.753 177.300 -0.040 0.000 1.150 46 P CA 0.614 63.659 63.100 -0.092 0.000 0.843 46 P CB 0.400 32.018 31.700 -0.136 0.000 0.787 47 V N -0.018 119.888 119.914 -0.012 0.000 2.427 47 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 47 V C 2.473 178.573 176.094 0.010 0.000 1.051 47 V CA 1.784 64.084 62.300 -0.001 0.000 1.048 47 V CB -1.060 30.767 31.823 0.006 0.000 0.666 47 V HN 0.217 nan 8.190 nan 0.000 0.456 48 E N 0.141 120.352 120.200 0.017 0.000 2.107 48 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 48 E C 2.223 178.852 176.600 0.049 0.000 0.982 48 E CA 1.253 57.672 56.400 0.032 0.000 0.809 48 E CB -0.057 29.665 29.700 0.036 0.000 0.756 48 E HN 0.609 nan 8.360 nan 0.000 0.459 49 I N 1.229 121.820 120.570 0.036 0.000 2.252 49 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 49 I C 2.711 178.863 176.117 0.057 0.000 1.102 49 I CA 1.199 62.532 61.300 0.056 0.000 1.385 49 I CB -0.421 37.576 38.000 -0.004 0.000 1.064 49 I HN 0.171 nan 8.210 nan 0.000 0.414 50 S N 0.609 116.321 115.700 0.019 0.000 2.383 50 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 50 S C 1.848 176.460 174.600 0.021 0.000 1.030 50 S CA 1.425 59.632 58.200 0.011 0.000 1.002 50 S CB -0.678 62.518 63.200 -0.007 0.000 0.829 50 S HN 0.540 nan 8.310 nan 0.000 0.467 51 S N 1.005 116.720 115.700 0.024 0.000 2.572 51 S HA 0.247 4.717 4.470 -0.000 0.000 0.228 51 S C 1.500 176.110 174.600 0.017 0.000 0.963 51 S CA 0.161 58.371 58.200 0.017 0.000 0.939 51 S CB -0.112 63.094 63.200 0.011 0.000 0.804 51 S HN 0.677 nan 8.310 nan 0.000 0.480 52 S N 0.668 116.394 115.700 0.044 0.000 2.446 52 S HA 0.411 4.880 4.470 -0.000 0.000 0.225 52 S C 1.824 176.369 174.600 -0.092 0.000 1.016 52 S CA 0.621 58.840 58.200 0.033 0.000 0.943 52 S CB -0.690 62.636 63.200 0.210 0.000 0.786 52 S HN 1.413 nan 8.310 nan 0.000 0.508 53 G N 0.262 109.025 108.800 -0.061 0.000 2.195 53 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 53 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 53 G C -0.117 174.704 174.900 -0.132 0.000 0.984 53 G CA -0.080 44.950 45.100 -0.117 0.000 0.633 53 G HN 0.462 nan 8.290 nan 0.000 0.525 54 F N 1.758 121.715 119.950 0.012 0.000 2.495 54 F HA 0.440 4.966 4.527 -0.000 0.000 0.365 54 F C 1.644 177.437 175.800 -0.011 0.000 1.090 54 F CA 0.305 58.307 58.000 0.004 0.000 1.235 54 F CB 0.830 39.812 39.000 -0.029 0.000 1.119 54 F HN 0.159 nan 8.300 nan 0.000 0.562 55 E N 2.224 122.534 120.200 0.183 0.000 2.190 55 E HA 0.109 4.458 4.350 -0.000 0.000 0.191 55 E C 0.090 176.652 176.600 -0.064 0.000 0.978 55 E CA 0.494 56.944 56.400 0.082 0.000 0.839 55 E CB 0.729 30.520 29.700 0.153 0.000 0.787 55 E HN 0.510 nan 8.360 nan 0.000 0.473 56 I N -0.227 120.248 120.570 -0.157 0.000 2.619 56 I HA 0.493 4.662 4.170 -0.000 0.000 0.292 56 I C -1.935 174.112 176.117 -0.117 0.000 1.100 56 I CA -0.896 60.226 61.300 -0.297 0.000 1.043 56 I CB 1.859 39.359 38.000 -0.834 0.000 1.239 56 I HN -0.158 nan 8.210 nan 0.000 0.420 57 A N 6.993 129.763 122.820 -0.084 0.000 2.353 57 A HA 0.678 4.998 4.320 -0.000 0.000 0.299 57 A C -1.456 176.126 177.584 -0.002 0.000 1.089 57 A CA -0.487 51.501 52.037 -0.082 0.000 0.736 57 A CB 1.457 20.399 19.000 -0.097 0.000 1.195 57 A HN 0.441 nan 8.150 nan 0.000 0.447 58 V N 4.921 124.838 119.914 0.005 0.000 2.348 58 V HA 0.491 4.611 4.120 -0.000 0.000 0.270 58 V C 0.211 176.351 176.094 0.077 0.000 1.037 58 V CA 0.102 62.412 62.300 0.017 0.000 0.872 58 V CB 0.041 31.762 31.823 -0.170 0.000 1.002 58 V HN 0.790 nan 8.190 nan 0.000 0.464 59 I N 0.714 121.360 120.570 0.126 0.000 3.264 59 I HA 0.748 4.917 4.170 -0.000 0.000 0.315 59 I C -0.597 175.655 176.117 0.226 0.000 1.154 59 I CA -1.095 60.293 61.300 0.146 0.000 0.962 59 I CB 2.188 40.276 38.000 0.147 0.000 1.265 59 I HN 0.387 nan 8.210 nan 0.000 0.463 60 D N 0.160 120.721 120.400 0.269 0.000 2.329 60 D HA 0.161 4.800 4.640 -0.000 0.000 0.246 60 D C 0.317 176.957 176.300 0.567 0.000 1.111 60 D CA -0.112 54.115 54.000 0.378 0.000 0.941 60 D CB 0.746 41.724 40.800 0.297 0.000 1.169 60 D HN 0.591 nan 8.370 nan 0.000 0.441 61 Y N 1.124 121.646 120.300 0.370 0.000 2.578 61 Y HA 0.258 4.808 4.550 -0.000 0.000 0.297 61 Y C -0.150 176.032 175.900 0.470 0.000 1.176 61 Y CA -0.379 58.009 58.100 0.481 0.000 1.315 61 Y CB -0.306 38.362 38.460 0.347 0.000 1.031 61 Y HN 0.108 nan 8.280 nan 0.000 0.524 62 S N -0.165 115.598 115.700 0.106 0.000 2.549 62 S HA 0.376 4.846 4.470 -0.000 0.000 0.280 62 S C 0.329 174.722 174.600 -0.344 0.000 1.109 62 S CA -0.894 57.097 58.200 -0.348 0.000 0.905 62 S CB 1.565 64.598 63.200 -0.277 0.000 1.081 62 S HN 0.305 nan 8.310 nan 0.000 0.477 63 K N 0.970 120.963 120.400 -0.679 0.000 2.283 63 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 63 K C 0.085 176.575 176.600 -0.184 0.000 1.048 63 K CA 1.560 57.567 56.287 -0.468 0.000 0.948 63 K CB -0.056 32.167 32.500 -0.462 0.000 0.742 63 K HN 0.712 nan 8.250 nan 0.000 0.458 64 D N -2.551 117.755 120.400 -0.156 0.000 2.602 64 D HA 0.123 4.763 4.640 -0.000 0.000 0.265 64 D C 0.866 177.104 176.300 -0.102 0.000 1.454 64 D CA 0.278 54.208 54.000 -0.117 0.000 0.795 64 D CB 0.332 41.065 40.800 -0.112 0.000 1.140 64 D HN 0.090 nan 8.370 nan 0.000 0.486 65 G N 0.590 109.393 108.800 0.004 0.000 2.304 65 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 65 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 65 G C 0.565 175.664 174.900 0.331 0.000 1.014 65 G CA 0.662 45.884 45.100 0.203 0.000 0.619 65 G HN 1.064 nan 8.290 nan 0.000 0.525 66 S N -0.276 115.510 115.700 0.143 0.000 2.693 66 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 66 S C 1.095 175.743 174.600 0.081 0.000 1.192 66 S CA 0.653 58.940 58.200 0.144 0.000 0.994 66 S CB 2.234 65.473 63.200 0.064 0.000 1.012 66 S HN 0.474 nan 8.310 nan 0.000 0.550 67 E N 0.786 121.050 120.200 0.107 0.000 2.077 67 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 67 E C 1.937 178.514 176.600 -0.038 0.000 0.989 67 E CA 1.595 58.034 56.400 0.066 0.000 0.800 67 E CB -0.388 29.381 29.700 0.115 0.000 0.746 67 E HN 0.850 nan 8.360 nan 0.000 0.452 68 S N -0.616 115.068 115.700 -0.027 0.000 2.442 68 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 68 S C 1.870 176.408 174.600 -0.103 0.000 1.007 68 S CA 0.887 59.055 58.200 -0.053 0.000 0.965 68 S CB -0.183 62.997 63.200 -0.034 0.000 0.773 68 S HN 0.335 nan 8.310 nan 0.000 0.504 69 G N 0.581 109.297 108.800 -0.142 0.000 3.141 69 G HA2 0.196 4.156 3.960 -0.000 0.000 0.218 69 G HA3 0.196 4.156 3.960 -0.000 0.000 0.218 69 G C 0.001 174.680 174.900 -0.368 0.000 1.170 69 G CA -0.598 44.365 45.100 -0.229 0.000 0.769 69 G HN 0.539 nan 8.290 nan 0.000 0.546 70 E N 0.833 120.825 120.200 -0.346 0.000 2.585 70 E HA 0.012 4.361 4.350 -0.000 0.000 0.252 70 E C -0.504 175.937 176.600 -0.265 0.000 0.981 70 E CA -0.162 55.976 56.400 -0.438 0.000 0.943 70 E CB 0.339 29.818 29.700 -0.368 0.000 0.923 70 E HN 0.385 nan 8.360 nan 0.000 0.486 71 Y N 1.709 121.939 120.300 -0.116 0.000 2.805 71 Y HA -0.123 4.427 4.550 -0.000 0.000 0.337 71 Y C 1.337 177.212 175.900 -0.042 0.000 1.252 71 Y CA 0.129 58.201 58.100 -0.047 0.000 1.515 71 Y CB 0.333 38.793 38.460 0.001 0.000 1.305 71 Y HN 0.408 nan 8.280 nan 0.000 0.600 72 S N 2.877 118.654 115.700 0.129 0.000 2.632 72 S HA 0.287 4.757 4.470 -0.000 0.000 0.267 72 S C -1.960 172.662 174.600 0.037 0.000 1.276 72 S CA -1.290 56.945 58.200 0.059 0.000 0.998 72 S CB 1.581 64.801 63.200 0.034 0.000 0.953 72 S HN 0.404 nan 8.310 nan 0.000 0.547 73 P HA -0.128 nan 4.420 nan 0.000 0.216 73 P C 1.008 178.286 177.300 -0.038 0.000 1.154 73 P CA 1.403 64.493 63.100 -0.017 0.000 0.865 73 P CB -0.010 31.690 31.700 0.001 0.000 0.789 74 E N -0.300 119.890 120.200 -0.018 0.000 2.077 74 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 74 E C 1.965 178.545 176.600 -0.033 0.000 0.989 74 E CA 1.223 57.611 56.400 -0.021 0.000 0.800 74 E CB -0.815 28.882 29.700 -0.006 0.000 0.746 74 E HN 0.418 nan 8.360 nan 0.000 0.452 75 E N 0.015 120.204 120.200 -0.019 0.000 2.077 75 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 75 E C 1.855 178.375 176.600 -0.135 0.000 0.989 75 E CA 0.802 57.184 56.400 -0.029 0.000 0.800 75 E CB -0.062 29.686 29.700 0.081 0.000 0.746 75 E HN 0.188 nan 8.360 nan 0.000 0.452 76 I N 1.316 121.771 120.570 -0.192 0.000 2.394 76 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 76 I C 2.310 178.297 176.117 -0.216 0.000 1.136 76 I CA 1.306 62.412 61.300 -0.322 0.000 1.425 76 I CB -0.817 36.906 38.000 -0.462 0.000 1.079 76 I HN 0.063 nan 8.210 nan 0.000 0.425 77 K N 0.973 121.292 120.400 -0.135 0.000 2.217 77 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 77 K C 1.204 177.761 176.600 -0.071 0.000 1.051 77 K CA 0.289 56.522 56.287 -0.089 0.000 0.952 77 K CB 0.132 32.598 32.500 -0.057 0.000 0.736 77 K HN 0.139 nan 8.250 nan 0.000 0.453 81 D N 1.994 122.380 120.400 -0.023 0.000 2.144 81 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 81 D C 1.909 178.206 176.300 -0.006 0.000 0.984 81 D CA 1.763 55.755 54.000 -0.012 0.000 0.834 81 D CB -0.123 40.668 40.800 -0.015 0.000 0.955 81 D HN 0.562 nan 8.370 nan 0.000 0.465 82 A N -0.341 122.474 122.820 -0.009 0.000 2.239 82 A HA 0.350 4.670 4.320 -0.000 0.000 0.209 82 A C 1.813 179.402 177.584 0.008 0.000 1.171 82 A CA 1.180 53.216 52.037 -0.001 0.000 0.768 82 A CB -0.452 18.546 19.000 -0.003 0.000 0.790 82 A HN 0.271 nan 8.150 nan 0.000 0.478 83 G N -1.743 107.063 108.800 0.009 0.000 2.159 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 83 G C 0.218 175.135 174.900 0.029 0.000 0.977 83 G CA 0.227 45.341 45.100 0.023 0.000 0.652 83 G HN 0.793 nan 8.290 nan 0.000 0.531 84 V N 0.937 120.859 119.914 0.014 0.000 2.649 84 V HA 0.452 4.572 4.120 -0.000 0.000 0.292 84 V C 1.000 177.091 176.094 -0.006 0.000 1.055 84 V CA -0.496 61.809 62.300 0.008 0.000 1.023 84 V CB 1.840 33.664 31.823 0.001 0.000 0.992 84 V HN 0.289 nan 8.190 nan 0.000 0.480 85 V N 7.465 127.365 119.914 -0.023 0.000 2.353 85 V HA 0.272 4.391 4.120 -0.000 0.000 0.264 85 V C -2.007 174.079 176.094 -0.013 0.000 1.049 85 V CA -1.481 60.809 62.300 -0.018 0.000 0.896 85 V CB 0.920 32.721 31.823 -0.036 0.000 1.025 85 V HN 0.772 nan 8.190 nan 0.000 0.475 86 P HA 0.418 nan 4.420 nan 0.000 0.290 86 P C -0.921 176.577 177.300 0.330 0.000 1.276 86 P CA -0.298 62.862 63.100 0.100 0.000 0.808 86 P CB 2.018 33.665 31.700 -0.088 0.000 0.966 87 V N 2.701 122.822 119.914 0.345 0.000 2.656 87 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 87 V C 0.182 176.327 176.094 0.084 0.000 1.051 87 V CA -0.983 61.471 62.300 0.258 0.000 0.893 87 V CB 1.900 33.802 31.823 0.131 0.000 0.999 87 V HN 0.692 nan 8.190 nan 0.000 0.426 88 A N 3.759 126.404 122.820 -0.292 0.000 2.260 88 A HA 0.595 4.914 4.320 -0.000 0.000 0.308 88 A C -0.724 176.797 177.584 -0.106 0.000 1.254 88 A CA -0.381 51.331 52.037 -0.542 0.000 0.874 88 A CB 0.046 18.394 19.000 -1.086 0.000 1.153 88 A HN 0.913 nan 8.150 nan 0.000 0.527 89 Y N 3.254 123.522 120.300 -0.052 0.000 2.721 89 Y HA 0.331 4.881 4.550 -0.000 0.000 0.329 89 Y C -0.491 175.384 175.900 -0.041 0.000 1.211 89 Y CA 0.886 59.032 58.100 0.076 0.000 1.512 89 Y CB 0.361 38.917 38.460 0.159 0.000 1.249 89 Y HN 0.419 nan 8.280 nan 0.000 0.549 90 V N 6.856 126.407 119.914 -0.605 0.000 2.569 90 V HA 0.169 4.288 4.120 -0.000 0.000 0.301 90 V C -0.715 174.952 176.094 -0.712 0.000 1.044 90 V CA -1.311 60.571 62.300 -0.695 0.000 0.874 90 V CB 1.670 33.053 31.823 -0.733 0.000 1.002 90 V HN 0.790 nan 8.190 nan 0.000 0.424 91 N N 4.344 122.759 118.700 -0.475 0.000 2.420 91 N HA 0.314 5.053 4.740 -0.000 0.000 0.249 91 N C 0.549 176.078 175.510 0.031 0.000 1.033 91 N CA -0.399 52.526 53.050 -0.209 0.000 0.944 91 N CB 1.252 39.779 38.487 0.067 0.000 1.113 91 N HN 0.821 nan 8.380 nan 0.000 0.502 92 I N 0.283 120.852 120.570 -0.002 0.000 3.956 92 I HA 0.453 4.623 4.170 -0.000 0.000 0.333 92 I C 1.127 177.510 176.117 0.444 0.000 1.302 92 I CA -0.134 61.288 61.300 0.204 0.000 1.122 92 I CB 0.607 38.510 38.000 -0.161 0.000 1.013 92 I HN 0.388 nan 8.210 nan 0.000 0.405 93 G N 0.404 109.330 108.800 0.209 0.000 3.192 93 G HA2 0.403 4.362 3.960 -0.000 0.000 0.239 93 G HA3 0.403 4.362 3.960 -0.000 0.000 0.239 93 G C 0.218 175.155 174.900 0.062 0.000 1.084 93 G CA -0.027 45.176 45.100 0.172 0.000 0.784 93 G HN 0.406 nan 8.290 nan 0.000 0.540 94 Q N -0.783 118.999 119.800 -0.031 0.000 2.418 94 Q HA 0.615 4.955 4.340 -0.000 0.000 0.282 94 Q C -1.217 174.778 176.000 -0.009 0.000 1.044 94 Q CA -0.920 54.807 55.803 -0.127 0.000 0.813 94 Q CB 2.478 31.120 28.738 -0.160 0.000 1.428 94 Q HN 0.143 nan 8.270 nan 0.000 0.402 95 A N 1.431 124.285 122.820 0.056 0.000 2.304 95 A HA 0.563 4.882 4.320 -0.000 0.000 0.301 95 A C -0.788 177.129 177.584 0.556 0.000 1.132 95 A CA -0.360 51.997 52.037 0.533 0.000 0.819 95 A CB 0.627 20.015 19.000 0.646 0.000 1.094 95 A HN 0.668 nan 8.150 nan 0.000 0.492 96 E N 0.961 121.466 120.200 0.509 0.000 2.165 96 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 96 E C -0.707 175.679 176.600 -0.356 0.000 0.889 96 E CA -0.566 55.802 56.400 -0.053 0.000 0.756 96 E CB 1.492 30.968 29.700 -0.374 0.000 1.131 96 E HN 0.725 nan 8.360 nan 0.000 0.411 97 D N 2.082 122.164 120.400 -0.529 0.000 2.363 97 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 97 D C 0.893 176.804 176.300 -0.647 0.000 1.020 97 D CA 0.662 53.986 54.000 -1.127 0.000 0.892 97 D CB -0.189 39.869 40.800 -1.237 0.000 0.900 97 D HN 0.617 nan 8.370 nan 0.000 0.531 98 Y N -1.438 118.715 120.300 -0.246 0.000 2.444 98 Y HA 0.437 4.986 4.550 -0.000 0.000 0.249 98 Y C 0.745 176.579 175.900 -0.110 0.000 1.134 98 Y CA -1.050 56.966 58.100 -0.139 0.000 1.261 98 Y CB -0.118 38.299 38.460 -0.071 0.000 1.143 98 Y HN -0.309 nan 8.280 nan 0.000 0.523 99 R N 1.529 121.735 120.500 -0.490 0.000 2.707 99 R HA 0.033 4.373 4.340 -0.000 0.000 0.270 99 R C 1.120 177.175 176.300 -0.409 0.000 1.083 99 R CA -0.024 55.779 56.100 -0.494 0.000 1.182 99 R CB -0.125 29.513 30.300 -1.104 0.000 1.084 99 R HN 0.519 nan 8.270 nan 0.000 0.528 100 F N 0.906 120.714 119.950 -0.236 0.000 2.250 100 F HA -0.215 4.311 4.527 -0.000 0.000 0.301 100 F C 1.633 177.406 175.800 -0.046 0.000 1.077 100 F CA 0.843 58.795 58.000 -0.081 0.000 1.348 100 F CB -0.783 38.215 39.000 -0.003 0.000 1.040 100 F HN 0.589 nan 8.300 nan 0.000 0.509 101 Y N -1.883 117.894 120.300 -0.871 0.000 2.511 101 Y HA 0.133 4.683 4.550 -0.000 0.000 0.279 101 Y C 1.105 176.841 175.900 -0.274 0.000 1.157 101 Y CA -1.817 55.909 58.100 -0.623 0.000 1.300 101 Y CB -1.370 36.647 38.460 -0.739 0.000 1.052 101 Y HN 0.247 nan 8.280 nan 0.000 0.529 102 W N 4.252 125.307 121.300 -0.409 0.000 2.216 102 W HA 0.313 4.972 4.660 -0.000 0.000 0.326 102 W C -0.913 175.168 176.519 -0.731 0.000 1.319 102 W CA -0.584 56.500 57.345 -0.434 0.000 1.213 102 W CB 0.927 30.217 29.460 -0.283 0.000 1.171 102 W HN 0.012 nan 8.180 nan 0.000 0.557 103 K N 4.323 123.579 120.400 -1.907 0.000 2.206 103 K HA 0.042 4.362 4.320 -0.000 0.000 0.264 103 K C 0.977 177.001 176.600 -0.960 0.000 0.967 103 K CA -0.439 55.018 56.287 -1.383 0.000 0.844 103 K CB 2.342 33.758 32.500 -1.807 0.000 1.099 103 K HN 0.537 nan 8.250 nan 0.000 0.441 104 E N 1.499 121.525 120.200 -0.291 0.000 2.118 104 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 104 E C 1.363 177.947 176.600 -0.026 0.000 0.992 104 E CA 1.784 58.211 56.400 0.045 0.000 0.804 104 E CB 0.208 29.991 29.700 0.138 0.000 0.741 104 E HN 0.667 nan 8.360 nan 0.000 0.458 105 S N -0.303 115.291 115.700 -0.177 0.000 2.442 105 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 105 S C 1.468 176.044 174.600 -0.041 0.000 1.007 105 S CA 0.556 58.708 58.200 -0.080 0.000 0.965 105 S CB -0.552 62.595 63.200 -0.089 0.000 0.773 105 S HN 0.381 nan 8.310 nan 0.000 0.504 106 W N 1.314 122.373 121.300 -0.403 0.000 2.421 106 W HA 0.077 4.737 4.660 -0.000 0.000 0.270 106 W C 1.676 177.945 176.519 -0.417 0.000 1.233 106 W CA -0.286 56.715 57.345 -0.572 0.000 1.226 106 W CB -1.409 27.430 29.460 -1.035 0.000 1.121 106 W HN 0.389 nan 8.180 nan 0.000 0.579 107 Y N 0.063 120.429 120.300 0.109 0.000 2.274 107 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 107 Y C 2.535 178.463 175.900 0.046 0.000 1.145 107 Y CA 1.951 60.112 58.100 0.102 0.000 1.203 107 Y CB -1.151 37.391 38.460 0.137 0.000 0.984 107 Y HN -0.185 nan 8.280 nan 0.000 0.533 108 T N -1.653 113.006 114.554 0.175 0.000 3.056 108 T HA 0.088 4.437 4.350 -0.000 0.000 0.241 108 T C 0.221 174.944 174.700 0.040 0.000 1.006 108 T CA 0.192 62.352 62.100 0.100 0.000 1.115 108 T CB -0.088 68.834 68.868 0.091 0.000 0.939 108 T HN 0.091 nan 8.240 nan 0.000 0.462 109 N N 1.823 120.534 118.700 0.018 0.000 2.696 109 N HA 0.320 5.060 4.740 -0.000 0.000 0.246 109 N C -1.408 174.052 175.510 -0.083 0.000 1.057 109 N CA -0.149 52.886 53.050 -0.024 0.000 0.867 109 N CB 1.296 39.778 38.487 -0.008 0.000 1.141 109 N HN 0.016 nan 8.380 nan 0.000 0.517 110 T N 2.432 116.893 114.554 -0.155 0.000 2.761 110 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 110 T C -2.094 172.316 174.700 -0.484 0.000 0.934 110 T CA -1.022 60.883 62.100 -0.325 0.000 1.091 110 T CB 0.672 69.386 68.868 -0.258 0.000 0.896 110 T HN 0.203 nan 8.240 nan 0.000 0.515 111 P HA 0.142 nan 4.420 nan 0.000 0.269 111 P C 1.080 177.808 177.300 -0.953 0.000 1.215 111 P CA -0.385 62.124 63.100 -0.985 0.000 0.780 111 P CB 0.658 31.260 31.700 -1.829 0.000 0.898 112 E N 1.614 121.412 120.200 -0.669 0.000 2.160 112 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 112 E C 1.487 177.634 176.600 -0.756 0.000 0.991 112 E CA 1.386 57.477 56.400 -0.516 0.000 0.810 112 E CB -0.228 29.313 29.700 -0.265 0.000 0.742 112 E HN 0.670 nan 8.360 nan 0.000 0.466 113 W N -0.157 120.556 121.300 -0.977 0.000 2.905 113 W HA 0.128 4.787 4.660 -0.001 0.000 0.251 113 W C 0.384 176.445 176.519 -0.763 0.000 1.305 113 W CA -0.532 56.075 57.345 -1.231 0.000 1.465 113 W CB -0.480 28.166 29.460 -1.357 0.000 1.122 113 W HN -0.073 nan 8.180 nan 0.000 0.659 114 L N 3.085 123.720 121.223 -0.980 0.000 2.268 114 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 114 L C 0.526 177.221 176.870 -0.291 0.000 1.064 114 L CA -0.111 54.277 54.840 -0.754 0.000 0.824 114 L CB 0.479 41.738 42.059 -1.333 0.000 1.202 114 L HN -0.002 nan 8.230 nan 0.000 0.433 115 G N 4.120 112.953 108.800 0.055 0.000 2.630 115 G HA2 0.286 4.246 3.960 -0.000 0.000 0.223 115 G HA3 0.286 4.246 3.960 -0.000 0.000 0.223 115 G C -0.566 174.495 174.900 0.269 0.000 1.434 115 G CA -0.379 44.869 45.100 0.248 0.000 1.057 115 G HN 0.725 nan 8.290 nan 0.000 0.570 116 E N -0.262 120.105 120.200 0.280 0.000 2.373 116 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 116 E C -0.298 176.454 176.600 0.254 0.000 1.073 116 E CA -0.403 56.166 56.400 0.281 0.000 0.894 116 E CB 1.218 31.047 29.700 0.215 0.000 1.008 116 E HN 0.399 nan 8.360 nan 0.000 0.420 117 E N 1.317 121.583 120.200 0.109 0.000 2.384 117 E HA -0.080 4.270 4.350 -0.000 0.000 0.266 117 E C -0.621 175.882 176.600 -0.163 0.000 1.012 117 E CA -0.370 55.811 56.400 -0.366 0.000 0.901 117 E CB 0.657 30.110 29.700 -0.412 0.000 0.967 117 E HN 0.419 nan 8.360 nan 0.000 0.435 118 D N 6.060 126.274 120.400 -0.310 0.000 2.358 118 D HA 0.022 4.662 4.640 -0.000 0.000 0.258 118 D C -1.562 174.708 176.300 -0.049 0.000 1.223 118 D CA -2.048 51.862 54.000 -0.149 0.000 0.886 118 D CB 1.264 41.856 40.800 -0.347 0.000 1.120 118 D HN 0.294 nan 8.370 nan 0.000 0.482 119 P HA -0.108 nan 4.420 nan 0.000 0.220 119 P C 0.882 178.122 177.300 -0.100 0.000 1.148 119 P CA 0.686 63.767 63.100 -0.031 0.000 0.803 119 P CB 0.235 31.938 31.700 0.005 0.000 0.782 120 A N -1.880 120.878 122.820 -0.103 0.000 2.067 120 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 120 A C 0.652 177.789 177.584 -0.746 0.000 1.156 120 A CA 0.443 52.275 52.037 -0.342 0.000 0.683 120 A CB -0.945 17.930 19.000 -0.209 0.000 0.808 120 A HN 0.240 nan 8.150 nan 0.000 0.455 121 W N -0.409 120.832 121.300 -0.098 0.000 2.036 121 W HA 0.369 5.029 4.660 -0.000 0.000 0.294 121 W C -2.925 173.508 176.519 -0.143 0.000 0.948 121 W CA -2.482 54.800 57.345 -0.106 0.000 1.774 121 W CB 0.446 29.840 29.460 -0.110 0.000 1.950 121 W HN -0.010 nan 8.180 nan 0.000 0.384 122 P HA 0.058 nan 4.420 nan 0.000 0.261 122 P C 1.048 178.345 177.300 -0.005 0.000 1.173 122 P CA 2.068 65.137 63.100 -0.052 0.000 0.760 122 P CB 0.743 32.412 31.700 -0.052 0.000 0.783 123 G N 1.901 110.638 108.800 -0.105 0.000 2.232 123 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 123 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 123 G C 0.213 175.087 174.900 -0.044 0.000 0.996 123 G CA -0.411 44.682 45.100 -0.011 0.000 0.626 123 G HN 0.534 nan 8.290 nan 0.000 0.509 124 N N 0.052 118.662 118.700 -0.150 0.000 2.456 124 N HA 0.716 5.456 4.740 -0.000 0.000 0.296 124 N C -1.151 174.103 175.510 -0.428 0.000 1.102 124 N CA -0.151 52.826 53.050 -0.121 0.000 0.924 124 N CB 0.923 39.356 38.487 -0.090 0.000 1.186 124 N HN 0.247 nan 8.380 nan 0.000 0.492 125 Y N 0.625 120.869 120.300 -0.093 0.000 2.373 125 Y HA 0.409 4.958 4.550 -0.000 0.000 0.336 125 Y C -0.378 175.384 175.900 -0.229 0.000 0.979 125 Y CA -0.837 57.207 58.100 -0.093 0.000 1.080 125 Y CB 0.782 39.318 38.460 0.127 0.000 1.190 125 Y HN 0.361 nan 8.280 nan 0.000 0.446 126 F N 3.038 122.931 119.950 -0.096 0.000 2.607 126 F HA 0.320 4.847 4.527 -0.000 0.000 0.374 126 F C 0.584 176.433 175.800 0.081 0.000 1.104 126 F CA -0.253 57.626 58.000 -0.202 0.000 1.296 126 F CB 0.242 38.725 39.000 -0.861 0.000 1.085 126 F HN 0.206 nan 8.300 nan 0.000 0.584 127 V N 0.214 120.291 119.914 0.272 0.000 2.680 127 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 127 V C -0.549 175.498 176.094 -0.079 0.000 1.052 127 V CA -1.573 60.721 62.300 -0.010 0.000 0.908 127 V CB 1.884 33.256 31.823 -0.752 0.000 1.001 127 V HN 0.651 nan 8.190 nan 0.000 0.431 128 K N 3.652 123.625 120.400 -0.713 0.000 2.110 128 K HA 0.169 4.489 4.320 -0.000 0.000 0.260 128 K C 0.361 176.152 176.600 -1.349 0.000 1.126 128 K CA 0.060 55.282 56.287 -1.776 0.000 1.005 128 K CB -0.180 31.038 32.500 -2.137 0.000 1.336 128 K HN 0.939 nan 8.250 nan 0.000 0.369 129 Y N -0.766 119.162 120.300 -0.621 0.000 2.574 129 Y HA -0.120 4.430 4.550 -0.000 0.000 0.294 129 Y C 1.366 177.118 175.900 -0.247 0.000 1.142 129 Y CA -0.100 57.834 58.100 -0.277 0.000 1.314 129 Y CB -0.747 37.777 38.460 0.107 0.000 0.991 129 Y HN 0.588 nan 8.280 nan 0.000 0.555 130 W N -1.718 119.342 121.300 -0.400 0.000 3.139 130 W HA 0.276 4.936 4.660 -0.000 0.000 0.260 130 W C -0.465 175.913 176.519 -0.236 0.000 1.312 130 W CA -1.168 55.999 57.345 -0.297 0.000 1.606 130 W CB -0.983 28.278 29.460 -0.332 0.000 1.118 130 W HN -0.174 nan 8.180 nan 0.000 0.675 131 Y N 3.140 123.073 120.300 -0.611 0.000 2.411 131 Y HA 0.045 4.594 4.550 -0.000 0.000 0.333 131 Y C 1.704 177.360 175.900 -0.406 0.000 1.186 131 Y CA -0.057 57.757 58.100 -0.476 0.000 1.381 131 Y CB 0.299 38.422 38.460 -0.562 0.000 1.273 131 Y HN -0.107 nan 8.280 nan 0.000 0.546 132 N N 1.508 120.103 118.700 -0.176 0.000 2.061 132 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 132 N C 1.764 177.118 175.510 -0.260 0.000 1.030 132 N CA 1.655 54.603 53.050 -0.170 0.000 0.856 132 N CB -0.222 38.211 38.487 -0.090 0.000 1.023 132 N HN 0.815 nan 8.380 nan 0.000 0.424 133 E N -0.089 119.927 120.200 -0.306 0.000 2.085 133 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 133 E C 1.868 178.045 176.600 -0.706 0.000 0.994 133 E CA 0.921 57.070 56.400 -0.418 0.000 0.801 133 E CB -0.174 29.333 29.700 -0.320 0.000 0.743 133 E HN 0.529 nan 8.360 nan 0.000 0.453 134 W N 1.547 122.137 121.300 -1.183 0.000 2.381 134 W HA -0.163 4.497 4.660 -0.000 0.000 0.301 134 W C 1.666 177.758 176.519 -0.711 0.000 1.205 134 W CA 1.301 57.982 57.345 -1.108 0.000 1.285 134 W CB -0.042 28.771 29.460 -1.077 0.000 1.133 134 W HN 0.005 nan 8.180 nan 0.000 0.521 135 K N 0.486 120.420 120.400 -0.776 0.000 2.063 135 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 135 K C 1.748 177.690 176.600 -1.097 0.000 1.048 135 K CA 2.152 57.889 56.287 -0.916 0.000 0.928 135 K CB -0.417 31.685 32.500 -0.664 0.000 0.713 135 K HN 0.193 nan 8.250 nan 0.000 0.442 136 E N 0.753 120.577 120.200 -0.626 0.000 2.150 136 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 136 E C 1.979 178.340 176.600 -0.398 0.000 0.985 136 E CA 0.747 56.947 56.400 -0.333 0.000 0.814 136 E CB -0.048 29.584 29.700 -0.113 0.000 0.752 136 E HN 0.254 nan 8.360 nan 0.000 0.466 137 I N 0.360 120.567 120.570 -0.605 0.000 2.163 137 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 137 I C 2.187 177.910 176.117 -0.657 0.000 1.085 137 I CA 0.878 61.790 61.300 -0.646 0.000 1.347 137 I CB -0.187 37.210 38.000 -1.005 0.000 1.044 137 I HN 0.025 nan 8.210 nan 0.000 0.408 138 V N 0.667 119.998 119.914 -0.972 0.000 2.343 138 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 138 V C 2.282 178.095 176.094 -0.470 0.000 1.051 138 V CA 1.824 63.691 62.300 -0.721 0.000 1.036 138 V CB -0.726 30.636 31.823 -0.770 0.000 0.654 138 V HN 0.217 nan 8.190 nan 0.000 0.451 139 F N 1.560 121.264 119.950 -0.410 0.000 2.126 139 F HA -0.195 4.331 4.527 -0.000 0.000 0.299 139 F C 2.843 178.411 175.800 -0.386 0.000 1.096 139 F CA 1.474 59.069 58.000 -0.676 0.000 1.255 139 F CB -1.590 36.950 39.000 -0.767 0.000 0.997 139 F HN 0.325 nan 8.300 nan 0.000 0.479 140 S N -0.659 115.059 115.700 0.030 0.000 2.368 140 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 140 S C 2.079 176.839 174.600 0.267 0.000 1.030 140 S CA 1.013 59.320 58.200 0.178 0.000 0.999 140 S CB -1.378 61.970 63.200 0.246 0.000 0.844 140 S HN 0.345 nan 8.310 nan 0.000 0.459 141 Y N 2.725 123.141 120.300 0.193 0.000 2.070 141 Y HA -0.034 4.516 4.550 -0.000 0.000 0.280 141 Y C 2.175 178.082 175.900 0.011 0.000 1.148 141 Y CA 1.192 59.390 58.100 0.163 0.000 1.125 141 Y CB -0.897 37.600 38.460 0.062 0.000 0.975 141 Y HN 0.234 nan 8.280 nan 0.000 0.492 142 L N -0.269 121.065 121.223 0.186 0.000 2.043 142 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 142 L C 2.326 179.366 176.870 0.284 0.000 1.075 142 L CA 1.765 56.695 54.840 0.149 0.000 0.752 142 L CB -0.805 41.293 42.059 0.065 0.000 0.891 142 L HN 0.184 nan 8.230 nan 0.000 0.432 143 D N 0.310 120.900 120.400 0.317 0.000 2.133 143 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 143 D C 2.311 178.742 176.300 0.218 0.000 1.001 143 D CA 1.599 55.788 54.000 0.315 0.000 0.844 143 D CB 0.065 41.028 40.800 0.271 0.000 0.944 143 D HN 0.183 nan 8.370 nan 0.000 0.447 144 R N -0.347 120.266 120.500 0.188 0.000 2.066 144 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 144 R C 2.556 179.038 176.300 0.303 0.000 1.131 144 R CA 0.993 57.208 56.100 0.191 0.000 0.955 144 R CB -0.524 29.863 30.300 0.147 0.000 0.851 144 R HN 0.119 nan 8.270 nan 0.000 0.432 145 V N 1.721 121.847 119.914 0.353 0.000 2.287 145 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 145 V C 2.293 178.622 176.094 0.393 0.000 1.053 145 V CA 1.850 64.395 62.300 0.409 0.000 1.027 145 V CB -0.401 31.546 31.823 0.205 0.000 0.646 145 V HN 0.283 nan 8.190 nan 0.000 0.447 146 I N 0.019 120.755 120.570 0.276 0.000 2.127 146 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 146 I C 2.223 178.451 176.117 0.186 0.000 1.075 146 I CA 1.844 63.274 61.300 0.216 0.000 1.334 146 I CB -0.527 37.574 38.000 0.168 0.000 1.040 146 I HN 0.318 nan 8.210 nan 0.000 0.405 147 D N 0.329 120.832 120.400 0.172 0.000 2.219 147 D HA -0.162 4.478 4.640 -0.000 0.000 0.205 147 D C 2.184 178.559 176.300 0.123 0.000 0.970 147 D CA 0.903 54.978 54.000 0.124 0.000 0.851 147 D CB -0.202 40.661 40.800 0.105 0.000 0.943 147 D HN 0.448 nan 8.370 nan 0.000 0.488 148 Q N -0.549 119.365 119.800 0.190 0.000 2.364 148 Q HA 0.052 4.392 4.340 -0.000 0.000 0.207 148 Q C 1.188 177.199 176.000 0.017 0.000 0.970 148 Q CA 0.926 56.816 55.803 0.145 0.000 0.888 148 Q CB 0.229 29.151 28.738 0.307 0.000 0.951 148 Q HN 0.333 nan 8.270 nan 0.000 0.469 149 G N 0.008 108.848 108.800 0.067 0.000 2.131 149 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.223 149 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.223 149 G C -0.211 174.671 174.900 -0.031 0.000 0.990 149 G CA -0.506 44.593 45.100 -0.001 0.000 0.671 149 G HN 0.204 nan 8.290 nan 0.000 0.521 150 F N 0.410 120.406 119.950 0.077 0.000 2.602 150 F HA 0.374 4.901 4.527 -0.000 0.000 0.367 150 F C 1.694 177.534 175.800 0.067 0.000 1.126 150 F CA 0.358 58.403 58.000 0.075 0.000 1.321 150 F CB 0.777 39.841 39.000 0.107 0.000 1.094 150 F HN -0.143 nan 8.300 nan 0.000 0.594 151 K N 1.595 122.153 120.400 0.263 0.000 2.353 151 K HA 0.332 4.651 4.320 -0.000 0.000 0.195 151 K C 0.581 177.290 176.600 0.182 0.000 1.031 151 K CA 0.278 56.670 56.287 0.175 0.000 1.079 151 K CB 0.452 33.027 32.500 0.125 0.000 0.857 151 K HN 0.749 nan 8.250 nan 0.000 0.535 152 G N 1.024 109.952 108.800 0.213 0.000 2.649 152 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 152 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 152 G C -1.435 173.522 174.900 0.094 0.000 1.426 152 G CA -0.833 44.358 45.100 0.152 0.000 0.794 152 G HN 0.068 nan 8.290 nan 0.000 0.483 153 I N -2.357 118.235 120.570 0.037 0.000 2.647 153 I HA 0.746 4.916 4.170 -0.000 0.000 0.295 153 I C -1.910 174.196 176.117 -0.018 0.000 1.078 153 I CA -1.277 59.999 61.300 -0.039 0.000 1.048 153 I CB 2.707 40.644 38.000 -0.104 0.000 1.239 153 I HN 0.484 nan 8.210 nan 0.000 0.421 154 Y N 6.435 126.618 120.300 -0.194 0.000 2.447 154 Y HA 0.599 5.149 4.550 -0.000 0.000 0.325 154 Y C -1.359 174.349 175.900 -0.319 0.000 0.976 154 Y CA -0.666 57.309 58.100 -0.208 0.000 1.280 154 Y CB 1.319 39.724 38.460 -0.092 0.000 1.104 154 Y HN 0.540 nan 8.280 nan 0.000 0.486 155 L N 5.930 126.899 121.223 -0.423 0.000 2.255 155 L HA 0.326 4.665 4.340 -0.000 0.000 0.289 155 L C -0.280 176.330 176.870 -0.432 0.000 1.046 155 L CA -0.466 54.110 54.840 -0.440 0.000 0.816 155 L CB 0.575 42.370 42.059 -0.440 0.000 1.197 155 L HN 0.572 nan 8.230 nan 0.000 0.427 156 D N 3.782 123.947 120.400 -0.392 0.000 2.294 156 D HA 0.278 4.917 4.640 -0.000 0.000 0.250 156 D C 0.363 176.583 176.300 -0.134 0.000 1.058 156 D CA -0.139 53.725 54.000 -0.226 0.000 0.950 156 D CB 0.803 41.502 40.800 -0.169 0.000 1.158 156 D HN 0.261 nan 8.370 nan 0.000 0.453 157 R N 2.266 122.741 120.500 -0.042 0.000 3.532 157 R HA -0.137 4.202 4.340 -0.000 0.000 0.284 157 R C 1.057 177.382 176.300 0.040 0.000 1.140 157 R CA 0.098 56.213 56.100 0.025 0.000 0.768 157 R CB -2.427 27.887 30.300 0.023 0.000 1.252 157 R HN 0.530 nan 8.270 nan 0.000 0.454 158 I N 0.970 121.548 120.570 0.012 0.000 2.194 158 I HA -0.265 3.904 4.170 -0.000 0.000 0.246 158 I C 2.172 178.441 176.117 0.255 0.000 1.093 158 I CA 2.317 63.661 61.300 0.073 0.000 1.355 158 I CB -0.953 37.098 38.000 0.085 0.000 1.046 158 I HN 0.253 nan 8.210 nan 0.000 0.413 159 D N 0.050 120.579 120.400 0.216 0.000 2.392 159 D HA -0.104 4.536 4.640 -0.000 0.000 0.228 159 D C 1.718 178.106 176.300 0.147 0.000 1.003 159 D CA 0.540 54.631 54.000 0.152 0.000 0.917 159 D CB -0.521 40.337 40.800 0.095 0.000 0.890 159 D HN 0.124 nan 8.370 nan 0.000 0.532 160 S N -0.224 115.641 115.700 0.275 0.000 2.440 160 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 160 S C 1.308 176.297 174.600 0.647 0.000 1.010 160 S CA 0.855 59.330 58.200 0.459 0.000 0.972 160 S CB -0.695 62.856 63.200 0.586 0.000 0.774 160 S HN 0.606 nan 8.310 nan 0.000 0.501 161 F N 2.434 122.647 119.950 0.438 0.000 2.126 161 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 161 F C 1.990 177.977 175.800 0.311 0.000 1.096 161 F CA 1.257 59.525 58.000 0.447 0.000 1.255 161 F CB -0.562 38.580 39.000 0.236 0.000 0.997 161 F HN 0.063 nan 8.300 nan 0.000 0.479 162 E N -0.013 119.815 120.200 -0.619 0.000 2.107 162 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 162 E C 2.039 178.530 176.600 -0.182 0.000 0.982 162 E CA 1.364 57.452 56.400 -0.520 0.000 0.809 162 E CB -0.901 28.448 29.700 -0.584 0.000 0.756 162 E HN 0.685 nan 8.360 nan 0.000 0.459 163 Y N 0.046 120.208 120.300 -0.229 0.000 2.145 163 Y HA -0.246 4.303 4.550 -0.000 0.000 0.286 163 Y C 1.900 177.564 175.900 -0.394 0.000 1.145 163 Y CA 1.813 59.649 58.100 -0.441 0.000 1.148 163 Y CB -0.544 37.450 38.460 -0.777 0.000 0.981 163 Y HN -0.013 nan 8.280 nan 0.000 0.507 164 W N -0.162 121.150 121.300 0.019 0.000 2.436 164 W HA -0.003 4.657 4.660 -0.001 0.000 0.284 164 W C 2.643 179.103 176.519 -0.098 0.000 1.225 164 W CA 1.226 58.562 57.345 -0.016 0.000 1.271 164 W CB -0.619 29.013 29.460 0.286 0.000 1.114 164 W HN 0.143 nan 8.180 nan 0.000 0.559 165 A N 0.213 123.108 122.820 0.124 0.000 1.877 165 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 165 A C 1.889 179.438 177.584 -0.059 0.000 1.186 165 A CA 2.036 54.093 52.037 0.034 0.000 0.620 165 A CB -1.020 18.002 19.000 0.037 0.000 0.822 165 A HN 0.314 nan 8.150 nan 0.000 0.443 166 Q N -0.200 119.509 119.800 -0.152 0.000 2.226 166 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 166 Q C 1.527 177.386 176.000 -0.234 0.000 0.975 166 Q CA 1.678 57.367 55.803 -0.190 0.000 0.866 166 Q CB -0.161 28.438 28.738 -0.233 0.000 0.915 166 Q HN 0.614 nan 8.270 nan 0.000 0.440 167 E N -0.871 119.129 120.200 -0.334 0.000 2.482 167 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 167 E C 0.937 177.483 176.600 -0.089 0.000 1.047 167 E CA 0.755 56.990 56.400 -0.275 0.000 0.869 167 E CB -0.028 29.431 29.700 -0.401 0.000 0.836 167 E HN 0.548 nan 8.360 nan 0.000 0.520 168 G N 1.029 109.802 108.800 -0.045 0.000 2.153 168 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 168 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 168 G C 1.166 176.090 174.900 0.039 0.000 0.994 168 G CA 0.575 45.674 45.100 -0.003 0.000 0.698 168 G HN 0.286 nan 8.290 nan 0.000 0.521 169 V N 0.305 120.280 119.914 0.102 0.000 2.453 169 V HA 0.212 4.332 4.120 -0.000 0.000 0.247 169 V C 1.543 177.685 176.094 0.079 0.000 1.048 169 V CA 2.219 64.613 62.300 0.157 0.000 1.049 169 V CB -0.432 31.626 31.823 0.391 0.000 0.672 169 V HN 0.841 nan 8.190 nan 0.000 0.457 170 I N -3.786 116.802 120.570 0.029 0.000 3.195 170 I HA 0.614 4.783 4.170 -0.000 0.000 0.313 170 I C -0.083 175.994 176.117 -0.066 0.000 1.237 170 I CA -0.814 60.436 61.300 -0.085 0.000 0.963 170 I CB 2.010 39.839 38.000 -0.284 0.000 1.278 170 I HN -0.005 nan 8.210 nan 0.000 0.460 171 S N 1.427 117.071 115.700 -0.093 0.000 2.600 171 S HA 0.305 4.775 4.470 -0.000 0.000 0.265 171 S C 0.885 175.448 174.600 -0.061 0.000 1.325 171 S CA -0.252 57.914 58.200 -0.058 0.000 1.002 171 S CB 1.485 64.650 63.200 -0.058 0.000 0.921 171 S HN 0.897 nan 8.310 nan 0.000 0.554 172 R N 0.578 121.068 120.500 -0.017 0.000 2.092 172 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 172 R C 2.645 178.796 176.300 -0.249 0.000 1.119 172 R CA 1.401 57.499 56.100 -0.003 0.000 0.970 172 R CB -0.272 30.097 30.300 0.115 0.000 0.864 172 R HN 0.858 nan 8.270 nan 0.000 0.440 173 R N -0.285 120.052 120.500 -0.270 0.000 2.081 173 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 173 R C 2.295 178.375 176.300 -0.367 0.000 1.131 173 R CA 1.906 57.718 56.100 -0.478 0.000 0.960 173 R CB -0.394 29.862 30.300 -0.072 0.000 0.856 173 R HN 0.136 nan 8.270 nan 0.000 0.436 174 S N -0.204 115.353 115.700 -0.238 0.000 2.359 174 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 174 S C 1.980 176.403 174.600 -0.297 0.000 1.035 174 S CA 1.383 59.427 58.200 -0.259 0.000 1.018 174 S CB -0.293 62.745 63.200 -0.270 0.000 0.876 174 S HN 0.552 nan 8.310 nan 0.000 0.448 175 A N 1.382 124.063 122.820 -0.233 0.000 1.873 175 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 175 A C 2.508 180.119 177.584 0.045 0.000 1.186 175 A CA 1.862 53.862 52.037 -0.062 0.000 0.616 175 A CB -1.470 17.633 19.000 0.173 0.000 0.823 175 A HN 0.790 nan 8.150 nan 0.000 0.442 176 A N -0.387 122.294 122.820 -0.232 0.000 1.883 176 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 176 A C 2.195 179.585 177.584 -0.323 0.000 1.186 176 A CA 1.647 53.321 52.037 -0.604 0.000 0.624 176 A CB -0.482 17.771 19.000 -1.244 0.000 0.822 176 A HN 0.367 nan 8.150 nan 0.000 0.444 177 R N 0.430 120.769 120.500 -0.268 0.000 2.096 177 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 177 R C 0.872 177.159 176.300 -0.023 0.000 1.127 177 R CA 0.960 56.992 56.100 -0.113 0.000 0.968 177 R CB -0.685 29.555 30.300 -0.099 0.000 0.861 177 R HN 0.581 nan 8.270 nan 0.000 0.440 181 N N 1.693 120.461 118.700 0.113 0.000 2.149 181 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 181 N C 1.636 177.289 175.510 0.238 0.000 1.019 181 N CA 1.730 54.865 53.050 0.142 0.000 0.857 181 N CB -0.337 38.222 38.487 0.121 0.000 0.997 181 N HN 0.298 nan 8.380 nan 0.000 0.426 182 F N 1.903 121.909 119.950 0.094 0.000 2.134 182 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 182 F C 2.105 177.939 175.800 0.057 0.000 1.097 182 F CA 0.605 58.667 58.000 0.103 0.000 1.264 182 F CB -0.626 38.450 39.000 0.126 0.000 1.001 182 F HN -0.217 nan 8.300 nan 0.000 0.479 183 V N 0.589 120.505 119.914 0.004 0.000 2.427 183 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 183 V C 2.598 178.663 176.094 -0.050 0.000 1.051 183 V CA 1.727 63.935 62.300 -0.153 0.000 1.048 183 V CB -0.735 30.987 31.823 -0.168 0.000 0.666 183 V HN 0.316 nan 8.190 nan 0.000 0.456 184 L N -0.374 120.867 121.223 0.030 0.000 2.093 184 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 184 L C 2.514 179.427 176.870 0.072 0.000 1.085 184 L CA 1.587 56.452 54.840 0.041 0.000 0.755 184 L CB -0.555 41.536 42.059 0.053 0.000 0.904 184 L HN 0.378 nan 8.230 nan 0.000 0.435 185 E N 0.248 120.536 120.200 0.146 0.000 2.107 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 185 E C 2.286 179.010 176.600 0.207 0.000 0.982 185 E CA 0.851 57.367 56.400 0.193 0.000 0.809 185 E CB -0.002 29.913 29.700 0.360 0.000 0.756 185 E HN 0.431 nan 8.360 nan 0.000 0.459 186 I N 1.279 121.974 120.570 0.207 0.000 2.208 186 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 186 I C 2.524 178.693 176.117 0.087 0.000 1.097 186 I CA 0.995 62.380 61.300 0.142 0.000 1.363 186 I CB -0.315 37.600 38.000 -0.142 0.000 1.051 186 I HN 0.112 nan 8.210 nan 0.000 0.413 187 A N 0.150 122.984 122.820 0.024 0.000 1.883 187 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 187 A C 2.366 179.967 177.584 0.029 0.000 1.186 187 A CA 1.911 53.955 52.037 0.012 0.000 0.624 187 A CB -0.579 18.415 19.000 -0.010 0.000 0.822 187 A HN 0.427 nan 8.150 nan 0.000 0.444 188 E N -1.269 118.950 120.200 0.032 0.000 2.106 188 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 188 E C 1.802 178.391 176.600 -0.018 0.000 0.984 188 E CA 1.368 57.769 56.400 0.002 0.000 0.806 188 E CB -0.367 29.333 29.700 -0.001 0.000 0.750 188 E HN 0.702 nan 8.360 nan 0.000 0.458 189 Y N 1.348 121.573 120.300 -0.125 0.000 2.070 189 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 189 Y C 2.395 178.250 175.900 -0.076 0.000 1.148 189 Y CA 2.631 60.628 58.100 -0.172 0.000 1.125 189 Y CB -0.441 37.844 38.460 -0.291 0.000 0.975 189 Y HN -0.001 nan 8.280 nan 0.000 0.492 190 V N -1.050 118.950 119.914 0.143 0.000 2.453 190 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 190 V C 2.002 178.092 176.094 -0.007 0.000 1.048 190 V CA 1.872 64.223 62.300 0.085 0.000 1.049 190 V CB -0.710 31.196 31.823 0.139 0.000 0.672 190 V HN 0.317 nan 8.190 nan 0.000 0.457 191 R N 0.242 120.736 120.500 -0.009 0.000 2.307 191 R HA 0.054 4.393 4.340 -0.000 0.000 0.199 191 R C 2.242 178.514 176.300 -0.046 0.000 1.000 191 R CA 0.925 57.016 56.100 -0.016 0.000 1.023 191 R CB -0.166 30.132 30.300 -0.003 0.000 0.908 191 R HN 0.724 nan 8.270 nan 0.000 0.473 192 E N 0.997 121.141 120.200 -0.094 0.000 2.150 192 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 192 E C 1.641 178.174 176.600 -0.110 0.000 0.985 192 E CA 0.972 57.303 56.400 -0.115 0.000 0.814 192 E CB 0.285 29.878 29.700 -0.179 0.000 0.752 192 E HN 0.207 nan 8.360 nan 0.000 0.466 193 R N -0.773 119.655 120.500 -0.121 0.000 2.206 193 R HA 0.137 4.477 4.340 -0.000 0.000 0.198 193 R C 0.015 176.296 176.300 -0.031 0.000 0.986 193 R CA 0.423 56.472 56.100 -0.085 0.000 1.029 193 R CB 0.657 30.890 30.300 -0.112 0.000 0.966 193 R HN -0.198 nan 8.270 nan 0.000 0.487 194 K N 0.167 120.559 120.400 -0.014 0.000 2.814 194 K HA 0.215 4.535 4.320 -0.000 0.000 0.205 194 K C -2.461 174.151 176.600 0.019 0.000 1.093 194 K CA -1.611 54.685 56.287 0.016 0.000 1.035 194 K CB 1.816 34.342 32.500 0.043 0.000 1.220 194 K HN -0.158 nan 8.250 nan 0.000 0.576 195 P HA -0.193 nan 4.420 nan 0.000 0.220 195 P C 0.075 177.393 177.300 0.029 0.000 1.144 195 P CA 1.404 64.512 63.100 0.013 0.000 0.800 195 P CB 0.258 31.963 31.700 0.009 0.000 0.772 199 I N 3.272 123.846 120.570 0.007 0.000 2.468 199 I HA 0.495 4.664 4.170 -0.000 0.000 0.285 199 I C -0.998 175.001 176.117 -0.197 0.000 1.039 199 I CA -0.293 60.950 61.300 -0.095 0.000 1.074 199 I CB 2.185 40.116 38.000 -0.115 0.000 1.228 199 I HN 0.388 nan 8.210 nan 0.000 0.436 200 I N 7.731 128.145 120.570 -0.259 0.000 2.521 200 I HA 0.321 4.491 4.170 -0.000 0.000 0.277 200 I C -2.573 173.129 176.117 -0.691 0.000 1.054 200 I CA -1.801 59.254 61.300 -0.408 0.000 1.117 200 I CB 1.556 39.439 38.000 -0.194 0.000 1.217 200 I HN 0.183 nan 8.210 nan 0.000 0.469 201 P HA 0.061 nan 4.420 nan 0.000 0.271 201 P C -0.884 175.758 177.300 -1.096 0.000 1.216 201 P CA -0.203 62.217 63.100 -1.134 0.000 0.776 201 P CB 0.613 31.289 31.700 -1.708 0.000 0.881 202 Q N 3.512 122.858 119.800 -0.756 0.000 2.314 202 Q HA 0.197 4.536 4.340 -0.000 0.000 0.259 202 Q C -0.299 175.665 176.000 -0.061 0.000 0.951 202 Q CA -0.351 55.176 55.803 -0.461 0.000 0.909 202 Q CB 0.294 28.754 28.738 -0.464 0.000 1.236 202 Q HN 0.420 nan 8.270 nan 0.000 0.444 203 N N 2.155 120.961 118.700 0.176 0.000 4.307 203 N HA -0.260 4.480 4.740 -0.000 0.000 0.264 203 N C 0.477 176.212 175.510 0.375 0.000 0.892 203 N CA 1.527 54.736 53.050 0.266 0.000 0.997 203 N CB -1.124 37.470 38.487 0.178 0.000 0.808 203 N HN 1.048 nan 8.380 nan 0.000 0.600 204 G N 0.146 109.103 108.800 0.262 0.000 2.203 204 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 204 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 204 G C 0.966 176.024 174.900 0.264 0.000 1.012 204 G CA 1.609 46.904 45.100 0.325 0.000 0.749 204 G HN 0.923 nan 8.290 nan 0.000 0.512 205 E N 1.454 121.649 120.200 -0.009 0.000 2.204 205 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 205 E C 1.941 178.050 176.600 -0.818 0.000 0.989 205 E CA 1.289 57.331 56.400 -0.596 0.000 0.824 205 E CB -0.728 28.447 29.700 -0.876 0.000 0.756 205 E HN 0.687 nan 8.360 nan 0.000 0.477 206 N N 1.851 120.113 118.700 -0.731 0.000 2.585 206 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 206 N C 1.903 177.314 175.510 -0.166 0.000 1.102 206 N CA 0.682 53.280 53.050 -0.755 0.000 0.920 206 N CB -0.778 37.535 38.487 -0.290 0.000 0.963 206 N HN 0.323 nan 8.380 nan 0.000 0.447 207 I N 0.530 121.081 120.570 -0.032 0.000 2.530 207 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 207 I C 1.730 177.844 176.117 -0.004 0.000 1.179 207 I CA 0.681 61.912 61.300 -0.116 0.000 1.440 207 I CB 0.076 37.944 38.000 -0.219 0.000 1.087 207 I HN 0.077 nan 8.210 nan 0.000 0.440 208 L N 0.097 121.272 121.223 -0.080 0.000 2.465 208 L HA -0.162 4.178 4.340 -0.000 0.000 0.224 208 L C 1.680 178.573 176.870 0.037 0.000 1.145 208 L CA 0.394 55.230 54.840 -0.007 0.000 0.834 208 L CB -0.721 41.309 42.059 -0.048 0.000 0.944 208 L HN 0.207 nan 8.230 nan 0.000 0.451 209 D N 0.406 120.811 120.400 0.007 0.000 2.190 209 D HA -0.193 4.446 4.640 -0.000 0.000 0.200 209 D C 1.618 177.679 176.300 -0.398 0.000 0.992 209 D CA 1.635 55.511 54.000 -0.207 0.000 0.854 209 D CB -0.083 40.462 40.800 -0.425 0.000 0.936 209 D HN 0.335 nan 8.370 nan 0.000 0.462 210 F N -0.045 119.891 119.950 -0.024 0.000 2.727 210 F HA 0.160 4.687 4.527 -0.001 0.000 0.302 210 F C 0.769 176.549 175.800 -0.033 0.000 1.097 210 F CA -0.642 57.334 58.000 -0.039 0.000 1.330 210 F CB 0.153 39.101 39.000 -0.087 0.000 1.084 210 F HN -0.289 nan 8.300 nan 0.000 0.578 211 D N 0.877 121.336 120.400 0.097 0.000 2.345 211 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 211 D C 0.591 176.917 176.300 0.043 0.000 1.108 211 D CA -0.075 53.967 54.000 0.069 0.000 0.894 211 D CB 0.881 41.716 40.800 0.059 0.000 1.203 211 D HN 0.173 nan 8.370 nan 0.000 0.430 212 D N 1.993 122.417 120.400 0.040 0.000 2.328 212 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 212 D C 1.356 177.667 176.300 0.017 0.000 1.072 212 D CA 0.351 54.366 54.000 0.025 0.000 0.850 212 D CB 0.173 40.988 40.800 0.025 0.000 0.922 212 D HN 0.560 nan 8.370 nan 0.000 0.516 213 G N 0.251 109.064 108.800 0.022 0.000 2.307 213 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.210 213 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.210 213 G C 1.002 175.916 174.900 0.023 0.000 1.005 213 G CA 0.265 45.375 45.100 0.017 0.000 0.634 213 G HN 0.398 nan 8.290 nan 0.000 0.496 214 Q N -0.353 119.463 119.800 0.027 0.000 2.119 214 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 214 Q C 2.540 178.560 176.000 0.034 0.000 0.972 214 Q CA 1.732 57.551 55.803 0.025 0.000 0.847 214 Q CB -0.112 28.641 28.738 0.024 0.000 0.903 214 Q HN 0.613 nan 8.270 nan 0.000 0.433 215 L N 0.566 121.820 121.223 0.051 0.000 2.027 215 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 215 L C 2.227 179.155 176.870 0.095 0.000 1.074 215 L CA 2.211 57.093 54.840 0.070 0.000 0.745 215 L CB -0.996 41.128 42.059 0.107 0.000 0.898 215 L HN 0.218 nan 8.230 nan 0.000 0.433 216 A N -0.961 121.921 122.820 0.104 0.000 1.917 216 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 216 A C 2.545 180.161 177.584 0.053 0.000 1.182 216 A CA 2.431 54.528 52.037 0.101 0.000 0.633 216 A CB -1.246 17.788 19.000 0.056 0.000 0.819 216 A HN 0.665 nan 8.150 nan 0.000 0.448 217 S N -1.341 114.377 115.700 0.029 0.000 2.406 217 S HA -0.103 4.366 4.470 -0.000 0.000 0.228 217 S C 1.801 176.403 174.600 0.003 0.000 1.020 217 S CA 1.902 60.106 58.200 0.007 0.000 0.965 217 S CB -0.799 62.402 63.200 0.002 0.000 0.798 217 S HN 0.495 nan 8.310 nan 0.000 0.488 218 T N 2.455 117.014 114.554 0.009 0.000 2.896 218 T HA 0.145 4.494 4.350 -0.000 0.000 0.263 218 T C 0.911 175.595 174.700 -0.027 0.000 1.050 218 T CA 0.804 62.900 62.100 -0.007 0.000 1.140 218 T CB -0.528 68.336 68.868 -0.007 0.000 0.877 218 T HN 0.590 nan 8.240 nan 0.000 0.457 219 V N 0.643 120.539 119.914 -0.030 0.000 2.963 219 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 219 V C 1.025 177.063 176.094 -0.093 0.000 1.077 219 V CA -0.173 62.076 62.300 -0.086 0.000 1.124 219 V CB 1.028 32.794 31.823 -0.094 0.000 0.987 219 V HN 0.167 nan 8.190 nan 0.000 0.487 220 S N 2.385 117.995 115.700 -0.150 0.000 2.439 220 S HA 0.459 4.929 4.470 -0.000 0.000 0.224 220 S C 0.769 175.011 174.600 -0.596 0.000 1.029 220 S CA 0.666 58.758 58.200 -0.180 0.000 0.946 220 S CB 0.164 63.364 63.200 -0.000 0.000 0.797 220 S HN 1.523 nan 8.310 nan 0.000 0.504 221 G N -0.605 107.780 108.800 -0.692 0.000 2.554 221 G HA2 0.477 4.436 3.960 -0.000 0.000 0.306 221 G HA3 0.477 4.436 3.960 -0.000 0.000 0.306 221 G C -2.404 172.307 174.900 -0.316 0.000 1.320 221 G CA -0.618 43.968 45.100 -0.856 0.000 0.800 221 G HN 0.163 nan 8.290 nan 0.000 0.481 222 W N -0.009 121.087 121.300 -0.340 0.000 3.256 222 W HA 0.694 5.354 4.660 -0.000 0.000 0.324 222 W C -0.934 175.463 176.519 -0.202 0.000 1.196 222 W CA -0.527 56.675 57.345 -0.237 0.000 1.206 222 W CB 2.141 31.505 29.460 -0.159 0.000 1.385 222 W HN 0.968 nan 8.180 nan 0.000 0.522 223 A N 3.462 126.286 122.820 0.006 0.000 2.350 223 A HA 0.833 5.153 4.320 -0.000 0.000 0.324 223 A C -1.175 176.489 177.584 0.133 0.000 1.118 223 A CA -0.572 51.439 52.037 -0.044 0.000 0.783 223 A CB 1.551 20.366 19.000 -0.308 0.000 1.236 223 A HN 0.823 nan 8.150 nan 0.000 0.457 224 V N 0.070 120.088 119.914 0.173 0.000 2.760 224 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 224 V C -0.653 175.595 176.094 0.255 0.000 1.077 224 V CA -0.715 61.705 62.300 0.200 0.000 0.910 224 V CB 1.444 33.350 31.823 0.139 0.000 1.008 224 V HN 1.075 nan 8.190 nan 0.000 0.424 225 E N 2.497 122.864 120.200 0.278 0.000 2.207 225 E HA 0.538 4.887 4.350 -0.000 0.000 0.270 225 E C -0.432 176.331 176.600 0.272 0.000 0.927 225 E CA -0.503 56.094 56.400 0.327 0.000 0.799 225 E CB 1.480 31.476 29.700 0.494 0.000 1.172 225 E HN 0.888 nan 8.360 nan 0.000 0.404 226 N N 0.864 119.723 118.700 0.265 0.000 2.756 226 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 226 N C 0.094 175.672 175.510 0.114 0.000 1.062 226 N CA 0.425 53.602 53.050 0.213 0.000 0.696 226 N CB -0.956 37.665 38.487 0.224 0.000 0.946 226 N HN 0.505 nan 8.380 nan 0.000 0.548 227 L N -1.125 120.137 121.223 0.065 0.000 2.145 227 L HA 0.279 4.619 4.340 -0.000 0.000 0.201 227 L C 1.193 177.855 176.870 -0.346 0.000 1.075 227 L CA 1.684 56.414 54.840 -0.185 0.000 0.773 227 L CB -0.026 41.840 42.059 -0.321 0.000 0.936 227 L HN 0.346 nan 8.230 nan 0.000 0.451 228 F N -2.683 117.391 119.950 0.206 0.000 2.653 228 F HA 0.279 4.806 4.527 -0.000 0.000 0.288 228 F C -0.093 175.700 175.800 -0.011 0.000 1.121 228 F CA -0.395 57.694 58.000 0.148 0.000 1.384 228 F CB 0.072 39.269 39.000 0.328 0.000 1.115 228 F HN -0.201 nan 8.300 nan 0.000 0.599 229 Y N -0.117 120.310 120.300 0.212 0.000 2.492 229 Y HA 0.548 5.098 4.550 -0.000 0.000 0.346 229 Y C -0.964 174.997 175.900 0.101 0.000 0.997 229 Y CA -1.612 56.564 58.100 0.127 0.000 1.025 229 Y CB 1.877 40.384 38.460 0.078 0.000 1.263 229 Y HN -0.310 nan 8.280 nan 0.000 0.454 230 L N 4.700 126.062 121.223 0.232 0.000 2.272 230 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 230 L C 0.057 177.040 176.870 0.189 0.000 1.045 230 L CA -0.117 54.836 54.840 0.188 0.000 0.842 230 L CB -0.608 41.526 42.059 0.125 0.000 1.224 230 L HN 0.787 nan 8.230 nan 0.000 0.430 231 K N 1.166 121.689 120.400 0.204 0.000 1.795 231 K HA -0.328 3.991 4.320 -0.000 0.000 0.138 231 K C 0.970 177.655 176.600 0.141 0.000 1.027 231 K CA 2.256 58.640 56.287 0.162 0.000 0.303 231 K CB -1.485 31.071 32.500 0.095 0.000 0.699 231 K HN 0.740 nan 8.250 nan 0.000 0.789 232 T N 0.049 114.672 114.554 0.114 0.000 3.081 232 T HA 0.220 4.569 4.350 -0.000 0.000 0.250 232 T C 0.760 175.626 174.700 0.276 0.000 1.100 232 T CA -0.067 62.099 62.100 0.109 0.000 1.038 232 T CB 0.020 68.918 68.868 0.050 0.000 0.962 232 T HN 0.242 nan 8.240 nan 0.000 0.516 233 I N 3.542 124.271 120.570 0.266 0.000 2.331 233 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 233 I C -2.532 173.685 176.117 0.167 0.000 0.998 233 I CA -3.604 57.824 61.300 0.213 0.000 1.267 233 I CB 0.842 38.908 38.000 0.112 0.000 1.386 233 I HN -0.010 nan 8.210 nan 0.000 0.476 234 P HA 0.255 nan 4.420 nan 0.000 0.271 234 P C -0.255 176.940 177.300 -0.175 0.000 1.218 234 P CA -0.315 62.508 63.100 -0.463 0.000 0.780 234 P CB 0.832 32.234 31.700 -0.496 0.000 0.901 235 L N 1.866 122.997 121.223 -0.154 0.000 2.439 235 L HA 0.216 4.555 4.340 -0.000 0.000 0.261 235 L C 1.221 178.068 176.870 -0.039 0.000 1.153 235 L CA -0.815 53.995 54.840 -0.049 0.000 0.808 235 L CB 0.157 42.206 42.059 -0.016 0.000 1.126 235 L HN 0.294 nan 8.230 nan 0.000 0.460 236 E N 1.246 121.439 120.200 -0.012 0.000 2.413 236 E HA -0.049 4.300 4.350 -0.000 0.000 0.263 236 E C 0.726 177.331 176.600 0.007 0.000 1.015 236 E CA 0.147 56.546 56.400 -0.001 0.000 0.916 236 E CB 0.641 30.345 29.700 0.007 0.000 0.947 236 E HN 0.513 nan 8.360 nan 0.000 0.440 237 E N 1.998 122.208 120.200 0.017 0.000 2.065 237 E HA -0.245 4.105 4.350 -0.000 0.000 0.201 237 E C 1.250 177.866 176.600 0.027 0.000 1.016 237 E CA 1.307 57.726 56.400 0.032 0.000 0.818 237 E CB 0.070 29.790 29.700 0.035 0.000 0.749 237 E HN 0.354 nan 8.360 nan 0.000 0.453 238 N N 0.527 119.239 118.700 0.020 0.000 2.244 238 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 238 N C 1.593 177.112 175.510 0.015 0.000 1.016 238 N CA 0.659 53.719 53.050 0.018 0.000 0.866 238 N CB -0.181 38.315 38.487 0.016 0.000 0.980 238 N HN 0.262 nan 8.380 nan 0.000 0.430 239 E N 0.223 120.430 120.200 0.012 0.000 2.031 239 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 239 E C 1.230 177.827 176.600 -0.004 0.000 0.994 239 E CA 1.384 57.791 56.400 0.011 0.000 0.800 239 E CB 0.085 29.791 29.700 0.010 0.000 0.752 239 E HN 0.239 nan 8.360 nan 0.000 0.447 240 T N 1.012 115.553 114.554 -0.023 0.000 2.684 240 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 240 T C 1.759 176.429 174.700 -0.050 0.000 1.036 240 T CA 1.656 63.710 62.100 -0.076 0.000 1.148 240 T CB -0.151 68.676 68.868 -0.068 0.000 0.863 240 T HN 0.157 nan 8.240 nan 0.000 0.436 241 K N 0.966 121.364 120.400 -0.003 0.000 2.063 241 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 241 K C 2.753 179.353 176.600 0.000 0.000 1.048 241 K CA 1.461 57.754 56.287 0.009 0.000 0.928 241 K CB -0.185 32.328 32.500 0.021 0.000 0.713 241 K HN 0.160 nan 8.250 nan 0.000 0.442 242 S N 0.802 116.508 115.700 0.010 0.000 2.382 242 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 242 S C 1.799 176.457 174.600 0.096 0.000 1.027 242 S CA 1.167 59.386 58.200 0.032 0.000 0.991 242 S CB -0.148 63.085 63.200 0.055 0.000 0.823 242 S HN 0.294 nan 8.310 nan 0.000 0.469 243 R N 0.677 121.224 120.500 0.079 0.000 2.092 243 R HA 0.108 4.447 4.340 -0.000 0.000 0.231 243 R C 2.127 178.471 176.300 0.074 0.000 1.119 243 R CA 0.840 57.003 56.100 0.105 0.000 0.970 243 R CB -0.469 29.833 30.300 0.004 0.000 0.864 243 R HN 0.344 nan 8.270 nan 0.000 0.440 244 L N 0.858 122.081 121.223 -0.000 0.000 2.201 244 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 244 L C 2.091 178.957 176.870 -0.007 0.000 1.105 244 L CA 1.162 55.995 54.840 -0.012 0.000 0.775 244 L CB -0.270 41.785 42.059 -0.008 0.000 0.913 244 L HN 0.223 nan 8.230 nan 0.000 0.440 245 E N -0.578 119.590 120.200 -0.053 0.000 2.085 245 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 245 E C 2.054 178.523 176.600 -0.219 0.000 0.994 245 E CA 1.682 57.989 56.400 -0.156 0.000 0.801 245 E CB -0.159 29.380 29.700 -0.269 0.000 0.743 245 E HN 0.491 nan 8.360 nan 0.000 0.453 246 Y N 0.434 120.671 120.300 -0.104 0.000 2.200 246 Y HA -0.142 4.407 4.550 -0.000 0.000 0.290 246 Y C 2.154 177.949 175.900 -0.175 0.000 1.137 246 Y CA 0.830 58.827 58.100 -0.171 0.000 1.163 246 Y CB -0.226 38.077 38.460 -0.263 0.000 0.988 246 Y HN -0.005 nan 8.280 nan 0.000 0.518 247 L N -0.844 120.385 121.223 0.009 0.000 2.109 247 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 247 L C 2.144 179.038 176.870 0.040 0.000 1.086 247 L CA 1.000 55.827 54.840 -0.021 0.000 0.760 247 L CB -0.513 41.531 42.059 -0.025 0.000 0.910 247 L HN 0.215 nan 8.230 nan 0.000 0.437 248 I N -0.336 120.274 120.570 0.068 0.000 2.226 248 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 248 I C 2.780 178.981 176.117 0.140 0.000 1.100 248 I CA 1.194 62.599 61.300 0.175 0.000 1.374 248 I CB -0.273 37.859 38.000 0.220 0.000 1.057 248 I HN 0.207 nan 8.210 nan 0.000 0.413 249 R N 0.568 121.099 120.500 0.052 0.000 2.081 249 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 249 R C 2.328 178.644 176.300 0.027 0.000 1.131 249 R CA 1.289 57.401 56.100 0.020 0.000 0.960 249 R CB -0.419 29.861 30.300 -0.032 0.000 0.856 249 R HN 0.340 nan 8.270 nan 0.000 0.436 250 L N 0.748 121.985 121.223 0.024 0.000 2.017 250 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 250 L C 2.489 179.406 176.870 0.077 0.000 1.073 250 L CA 1.194 56.055 54.840 0.034 0.000 0.745 250 L CB -0.673 41.400 42.059 0.022 0.000 0.894 250 L HN 0.317 nan 8.230 nan 0.000 0.432 251 N N 0.723 119.507 118.700 0.141 0.000 2.104 251 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 251 N C 1.945 177.571 175.510 0.193 0.000 1.024 251 N CA 1.433 54.629 53.050 0.244 0.000 0.853 251 N CB 0.059 38.753 38.487 0.345 0.000 1.008 251 N HN 0.314 nan 8.380 nan 0.000 0.424 252 R N 0.382 120.964 120.500 0.138 0.000 2.237 252 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 252 R C 0.986 177.281 176.300 -0.009 0.000 1.080 252 R CA 0.832 56.969 56.100 0.062 0.000 0.995 252 R CB 0.104 30.430 30.300 0.042 0.000 0.875 252 R HN 0.184 nan 8.270 nan 0.000 0.462 253 K N -0.326 120.061 120.400 -0.022 0.000 2.500 253 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 253 K C 0.386 176.892 176.600 -0.157 0.000 1.034 253 K CA 0.355 56.600 56.287 -0.070 0.000 1.179 253 K CB 1.152 33.628 32.500 -0.041 0.000 0.884 253 K HN 0.237 nan 8.250 nan 0.000 0.493 254 G N 1.977 110.620 108.800 -0.262 0.000 2.160 254 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 254 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 254 G C -0.512 174.091 174.900 -0.495 0.000 1.022 254 G CA -0.170 44.497 45.100 -0.721 0.000 0.741 254 G HN 0.092 nan 8.290 nan 0.000 0.508 255 K N 0.485 120.856 120.400 -0.049 0.000 2.235 255 K HA 0.542 4.861 4.320 -0.000 0.000 0.266 255 K C 0.570 177.348 176.600 0.297 0.000 0.980 255 K CA -0.923 55.404 56.287 0.068 0.000 0.849 255 K CB 0.930 33.429 32.500 -0.001 0.000 1.098 255 K HN 0.345 nan 8.250 nan 0.000 0.445 256 F N 1.374 121.572 119.950 0.414 0.000 2.406 256 F HA 0.475 5.002 4.527 -0.000 0.000 0.327 256 F C 0.195 176.087 175.800 0.154 0.000 1.153 256 F CA -1.005 57.146 58.000 0.252 0.000 1.218 256 F CB 0.344 39.400 39.000 0.092 0.000 1.215 256 F HN 0.142 nan 8.300 nan 0.000 0.570 257 I N 3.945 124.694 120.570 0.299 0.000 2.410 257 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 257 I C -0.675 175.497 176.117 0.092 0.000 1.009 257 I CA -0.837 60.560 61.300 0.161 0.000 1.111 257 I CB 1.251 39.312 38.000 0.102 0.000 1.262 257 I HN 0.655 nan 8.210 nan 0.000 0.443 258 L N 4.724 125.930 121.223 -0.027 0.000 2.264 258 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 258 L C 0.527 177.363 176.870 -0.058 0.000 1.044 258 L CA -0.203 54.410 54.840 -0.378 0.000 0.807 258 L CB 1.541 42.988 42.059 -1.020 0.000 1.192 258 L HN 0.594 nan 8.230 nan 0.000 0.425 259 S N 3.295 119.153 115.700 0.264 0.000 2.454 259 S HA 0.583 5.052 4.470 -0.000 0.000 0.306 259 S C -0.926 174.157 174.600 0.805 0.000 1.100 259 S CA -0.557 57.931 58.200 0.480 0.000 1.087 259 S CB 1.771 65.236 63.200 0.441 0.000 1.019 259 S HN 0.367 nan 8.310 nan 0.000 0.480 260 V N 4.772 125.060 119.914 0.623 0.000 2.447 260 V HA 0.546 4.666 4.120 -0.000 0.000 0.292 260 V C -1.678 174.426 176.094 0.017 0.000 1.021 260 V CA -0.560 61.969 62.300 0.383 0.000 0.850 260 V CB 1.647 33.705 31.823 0.391 0.000 1.005 260 V HN 0.948 nan 8.190 nan 0.000 0.426 261 D N 4.797 125.036 120.400 -0.268 0.000 2.248 261 D HA 0.411 5.051 4.640 -0.000 0.000 0.246 261 D C -0.737 175.271 176.300 -0.487 0.000 1.027 261 D CA 0.118 53.878 54.000 -0.400 0.000 0.853 261 D CB 1.591 42.007 40.800 -0.641 0.000 1.243 261 D HN 0.579 nan 8.370 nan 0.000 0.462 262 Y N 0.913 121.162 120.300 -0.086 0.000 2.960 262 Y HA 0.127 4.677 4.550 -0.000 0.000 0.393 262 Y C 1.672 177.503 175.900 -0.115 0.000 1.118 262 Y CA -0.493 57.566 58.100 -0.069 0.000 1.850 262 Y CB -0.036 38.435 38.460 0.019 0.000 1.827 262 Y HN 0.231 nan 8.280 nan 0.000 0.463 263 V N -3.487 116.335 119.914 -0.153 0.000 3.541 263 V HA 0.015 4.135 4.120 -0.000 0.000 0.267 263 V C 0.384 176.387 176.094 -0.152 0.000 1.213 263 V CA 0.360 62.531 62.300 -0.215 0.000 1.149 263 V CB 0.093 31.632 31.823 -0.474 0.000 0.822 263 V HN 0.279 nan 8.190 nan 0.000 0.462 264 D N 2.688 123.021 120.400 -0.111 0.000 2.339 264 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 264 D C 0.662 176.933 176.300 -0.049 0.000 1.183 264 D CA -0.140 53.806 54.000 -0.091 0.000 0.859 264 D CB 1.294 42.031 40.800 -0.104 0.000 1.067 264 D HN 0.562 nan 8.370 nan 0.000 0.484 265 D N 2.635 123.007 120.400 -0.046 0.000 2.349 265 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 265 D C 1.504 177.790 176.300 -0.022 0.000 1.029 265 D CA 0.462 54.447 54.000 -0.026 0.000 0.879 265 D CB -0.135 40.653 40.800 -0.020 0.000 0.906 265 D HN 0.570 nan 8.370 nan 0.000 0.528 266 G N 0.033 108.816 108.800 -0.029 0.000 2.225 266 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.254 266 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.254 266 G C 0.498 175.386 174.900 -0.021 0.000 0.988 266 G CA 0.536 45.622 45.100 -0.024 0.000 0.625 266 G HN 0.876 nan 8.290 nan 0.000 0.527 267 S N -0.073 115.615 115.700 -0.020 0.000 2.652 267 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 267 S C -0.060 174.530 174.600 -0.017 0.000 1.243 267 S CA 0.063 58.255 58.200 -0.013 0.000 0.999 267 S CB 1.710 64.906 63.200 -0.007 0.000 0.973 267 S HN 0.078 nan 8.310 nan 0.000 0.544 268 D N 1.540 121.936 120.400 -0.007 0.000 3.058 268 D HA 0.216 4.856 4.640 -0.000 0.000 0.272 268 D C 0.312 176.621 176.300 0.015 0.000 1.350 268 D CA -0.057 53.939 54.000 -0.006 0.000 0.863 268 D CB 0.154 40.953 40.800 -0.003 0.000 1.064 268 D HN 0.601 nan 8.370 nan 0.000 0.488 269 S N -0.727 114.982 115.700 0.016 0.000 2.614 269 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 269 S C 1.168 175.811 174.600 0.072 0.000 1.303 269 S CA -0.688 57.544 58.200 0.054 0.000 1.000 269 S CB 1.203 64.430 63.200 0.045 0.000 0.935 269 S HN 0.120 nan 8.310 nan 0.000 0.551 270 F N 1.342 121.286 119.950 -0.010 0.000 2.102 270 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 270 F C 2.570 178.366 175.800 -0.006 0.000 1.105 270 F CA 2.263 60.258 58.000 -0.009 0.000 1.239 270 F CB -0.491 38.508 39.000 -0.003 0.000 0.991 270 F HN 0.948 nan 8.300 nan 0.000 0.474 271 E N 0.188 120.391 120.200 0.006 0.000 2.058 271 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 271 E C 2.031 178.553 176.600 -0.129 0.000 0.997 271 E CA 1.650 58.012 56.400 -0.064 0.000 0.801 271 E CB -0.577 29.155 29.700 0.053 0.000 0.746 271 E HN 0.461 nan 8.360 nan 0.000 0.450 272 N N 0.470 119.116 118.700 -0.090 0.000 2.043 272 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 272 N C 1.912 177.330 175.510 -0.153 0.000 1.037 272 N CA 1.753 54.741 53.050 -0.103 0.000 0.851 272 N CB -0.220 38.227 38.487 -0.067 0.000 1.027 272 N HN 0.187 nan 8.380 nan 0.000 0.422 273 I N 0.218 120.685 120.570 -0.173 0.000 2.315 273 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 273 I C 2.098 178.060 176.117 -0.258 0.000 1.117 273 I CA 0.891 62.075 61.300 -0.194 0.000 1.404 273 I CB -1.456 36.449 38.000 -0.159 0.000 1.071 273 I HN 0.120 nan 8.210 nan 0.000 0.419 274 S N 0.450 115.911 115.700 -0.398 0.000 2.383 274 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 274 S C 2.126 176.605 174.600 -0.202 0.000 1.030 274 S CA 1.339 59.301 58.200 -0.397 0.000 1.002 274 S CB -0.285 62.518 63.200 -0.661 0.000 0.829 274 S HN 0.420 nan 8.310 nan 0.000 0.467 275 R N 0.901 121.292 120.500 -0.182 0.000 2.073 275 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 275 R C 2.141 178.339 176.300 -0.169 0.000 1.120 275 R CA 1.195 57.198 56.100 -0.162 0.000 0.967 275 R CB -0.380 29.786 30.300 -0.223 0.000 0.862 275 R HN 0.353 nan 8.270 nan 0.000 0.436 276 I N 1.139 121.623 120.570 -0.143 0.000 2.163 276 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 276 I C 2.245 178.367 176.117 0.008 0.000 1.085 276 I CA 1.381 62.660 61.300 -0.035 0.000 1.347 276 I CB -0.250 37.685 38.000 -0.109 0.000 1.044 276 I HN 0.247 nan 8.210 nan 0.000 0.408 277 L N 0.162 121.326 121.223 -0.098 0.000 2.046 277 L HA -0.256 4.083 4.340 -0.000 0.000 0.208 277 L C 2.260 179.135 176.870 0.008 0.000 1.077 277 L CA 1.775 56.562 54.840 -0.088 0.000 0.747 277 L CB -0.657 41.332 42.059 -0.117 0.000 0.896 277 L HN 0.308 nan 8.230 nan 0.000 0.432 278 D N -0.724 119.688 120.400 0.020 0.000 2.097 278 D HA -0.305 4.335 4.640 -0.000 0.000 0.195 278 D C 2.127 178.492 176.300 0.108 0.000 0.989 278 D CA 1.259 55.301 54.000 0.072 0.000 0.827 278 D CB -0.140 40.737 40.800 0.130 0.000 0.966 278 D HN 0.307 nan 8.370 nan 0.000 0.456 279 Y N -0.134 120.194 120.300 0.047 0.000 2.151 279 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 279 Y C 1.744 177.631 175.900 -0.022 0.000 1.166 279 Y CA 1.664 59.788 58.100 0.040 0.000 1.163 279 Y CB -0.927 37.552 38.460 0.031 0.000 0.974 279 Y HN 0.093 nan 8.280 nan 0.000 0.511 280 Y N 1.182 121.235 120.300 -0.411 0.000 2.145 280 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 280 Y C 2.496 178.207 175.900 -0.316 0.000 1.145 280 Y CA 2.118 59.960 58.100 -0.430 0.000 1.148 280 Y CB -0.626 37.707 38.460 -0.211 0.000 0.981 280 Y HN 0.290 nan 8.280 nan 0.000 0.507 281 E N -0.121 120.042 120.200 -0.061 0.000 2.038 281 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 281 E C 2.134 178.609 176.600 -0.208 0.000 1.000 281 E CA 1.678 58.025 56.400 -0.088 0.000 0.803 281 E CB -0.197 29.479 29.700 -0.041 0.000 0.750 281 E HN 0.431 nan 8.360 nan 0.000 0.448 282 K N 0.534 120.722 120.400 -0.354 0.000 2.026 282 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 282 K C 2.262 178.414 176.600 -0.747 0.000 1.048 282 K CA 1.097 57.011 56.287 -0.622 0.000 0.929 282 K CB -0.225 31.668 32.500 -1.012 0.000 0.713 282 K HN 0.069 nan 8.250 nan 0.000 0.439 283 A N 2.016 124.356 122.820 -0.800 0.000 1.873 283 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 283 A C 1.959 179.395 177.584 -0.247 0.000 1.193 283 A CA 1.923 53.781 52.037 -0.299 0.000 0.629 283 A CB -0.439 18.331 19.000 -0.382 0.000 0.826 283 A HN 0.220 nan 8.150 nan 0.000 0.447 284 K N -0.655 119.580 120.400 -0.274 0.000 2.148 284 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 284 K C 2.076 178.544 176.600 -0.220 0.000 1.050 284 K CA 1.426 57.588 56.287 -0.209 0.000 0.942 284 K CB -0.140 32.287 32.500 -0.122 0.000 0.724 284 K HN 0.700 nan 8.250 nan 0.000 0.446 285 R N 0.183 120.588 120.500 -0.158 0.000 2.313 285 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 285 R C 0.605 176.809 176.300 -0.160 0.000 0.958 285 R CA 0.748 56.839 56.100 -0.016 0.000 1.047 285 R CB 0.038 30.376 30.300 0.063 0.000 0.955 285 R HN 0.055 nan 8.270 nan 0.000 0.481 286 N N 0.458 118.848 118.700 -0.517 0.000 2.200 286 N HA 0.092 4.832 4.740 -0.000 0.000 0.224 286 N C 0.164 174.792 175.510 -1.469 0.000 1.179 286 N CA 0.680 53.233 53.050 -0.829 0.000 0.877 286 N CB 1.599 39.988 38.487 -0.164 0.000 1.072 286 N HN 0.490 nan 8.380 nan 0.000 0.519 287 G N 1.022 108.858 108.800 -1.607 0.000 2.143 287 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 287 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 287 G C 0.079 174.801 174.900 -0.298 0.000 0.991 287 G CA 0.040 44.593 45.100 -0.912 0.000 0.689 287 G HN 0.376 nan 8.290 nan 0.000 0.522 288 C N 0.518 119.671 119.300 -0.245 0.000 2.341 288 C HA 0.681 5.141 4.460 -0.000 0.000 0.338 288 C C 0.945 175.905 174.990 -0.050 0.000 1.257 288 C CA -0.927 58.057 59.018 -0.057 0.000 1.883 288 C CB 0.653 28.425 27.740 0.053 0.000 2.334 288 C HN 0.417 nan 8.230 nan 0.000 0.524 289 I N 6.072 126.656 120.570 0.023 0.000 2.301 289 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 289 I C -1.972 174.264 176.117 0.200 0.000 1.046 289 I CA -1.301 60.041 61.300 0.069 0.000 1.282 289 I CB 0.830 38.902 38.000 0.120 0.000 1.409 289 I HN 0.410 nan 8.210 nan 0.000 0.484 290 P HA 0.154 nan 4.420 nan 0.000 0.286 290 P C -1.486 175.930 177.300 0.194 0.000 1.261 290 P CA -0.376 62.672 63.100 -0.087 0.000 0.821 290 P CB 1.029 32.080 31.700 -1.081 0.000 1.013 291 Y N 1.726 122.176 120.300 0.250 0.000 2.327 291 Y HA 0.559 5.109 4.550 -0.000 0.000 0.325 291 Y C -0.860 175.181 175.900 0.233 0.000 0.999 291 Y CA -1.125 56.993 58.100 0.031 0.000 1.195 291 Y CB 1.148 39.209 38.460 -0.666 0.000 1.132 291 Y HN 0.522 nan 8.280 nan 0.000 0.455 292 A N 5.099 127.901 122.820 -0.029 0.000 2.395 292 A HA 0.708 5.028 4.320 -0.000 0.000 0.286 292 A C -0.091 177.116 177.584 -0.628 0.000 1.193 292 A CA 0.281 52.226 52.037 -0.154 0.000 0.852 292 A CB -0.668 18.374 19.000 0.070 0.000 1.118 292 A HN 0.969 nan 8.150 nan 0.000 0.524 293 A N 3.627 126.131 122.820 -0.526 0.000 2.269 293 A HA 0.715 5.035 4.320 -0.000 0.000 0.319 293 A C 0.428 177.956 177.584 -0.093 0.000 1.110 293 A CA -0.845 50.971 52.037 -0.367 0.000 0.847 293 A CB 0.479 19.328 19.000 -0.253 0.000 1.161 293 A HN 0.770 nan 8.150 nan 0.000 0.497 294 R N 1.113 121.621 120.500 0.014 0.000 2.537 294 R HA 0.073 4.413 4.340 -0.000 0.000 0.280 294 R C 1.521 177.904 176.300 0.139 0.000 1.058 294 R CA 0.745 56.874 56.100 0.048 0.000 1.057 294 R CB 0.618 30.934 30.300 0.027 0.000 0.973 294 R HN 0.959 nan 8.270 nan 0.000 0.438 295 S N 0.887 116.632 115.700 0.075 0.000 2.465 295 S HA -0.175 4.295 4.470 -0.000 0.000 0.241 295 S C 1.057 175.659 174.600 0.004 0.000 1.000 295 S CA 1.320 59.560 58.200 0.066 0.000 0.964 295 S CB -0.123 63.093 63.200 0.026 0.000 0.763 295 S HN 0.674 nan 8.310 nan 0.000 0.512 296 D N 1.895 122.292 120.400 -0.005 0.000 2.378 296 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 296 D C 1.138 177.392 176.300 -0.077 0.000 1.012 296 D CA 0.447 54.420 54.000 -0.044 0.000 0.905 296 D CB -0.864 39.916 40.800 -0.034 0.000 0.895 296 D HN 0.584 nan 8.370 nan 0.000 0.532 297 L N -1.426 119.745 121.223 -0.087 0.000 4.884 297 L HA -0.233 4.107 4.340 -0.000 0.000 0.430 297 L C 1.123 177.987 176.870 -0.009 0.000 1.087 297 L CA 0.968 55.693 54.840 -0.193 0.000 1.033 297 L CB -1.567 40.323 42.059 -0.282 0.000 2.030 297 L HN 0.092 nan 8.230 nan 0.000 0.762 298 E N 0.668 120.875 120.200 0.011 0.000 2.216 298 E HA 0.094 4.444 4.350 -0.000 0.000 0.192 298 E C 1.434 178.023 176.600 -0.018 0.000 0.988 298 E CA 0.561 56.965 56.400 0.007 0.000 0.834 298 E CB 0.142 29.834 29.700 -0.013 0.000 0.772 298 E HN 0.610 nan 8.360 nan 0.000 0.479 299 L N 1.890 123.116 121.223 0.005 0.000 3.678 299 L HA -0.236 4.103 4.340 -0.000 0.000 0.425 299 L C 0.215 177.035 176.870 -0.083 0.000 1.240 299 L CA 0.641 55.445 54.840 -0.060 0.000 0.876 299 L CB -1.300 40.614 42.059 -0.241 0.000 1.766 299 L HN 0.179 nan 8.230 nan 0.000 0.917 300 D N -1.071 119.305 120.400 -0.040 0.000 2.395 300 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 300 D C 0.529 176.815 176.300 -0.023 0.000 1.110 300 D CA 0.534 54.510 54.000 -0.040 0.000 0.835 300 D CB 0.338 41.117 40.800 -0.035 0.000 0.965 300 D HN 0.767 nan 8.370 nan 0.000 0.505 304 V N 4.276 124.280 119.914 0.151 0.000 2.427 304 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 304 V C 0.144 176.265 176.094 0.044 0.000 1.034 304 V CA -0.422 61.962 62.300 0.139 0.000 0.893 304 V CB 1.296 33.184 31.823 0.110 0.000 0.982 304 V HN 0.520 nan 8.190 nan 0.000 0.452 305 I N 3.615 124.192 120.570 0.012 0.000 2.439 305 I HA 0.306 4.475 4.170 -0.000 0.000 0.283 305 I C 0.302 176.385 176.117 -0.058 0.000 1.023 305 I CA -0.327 60.949 61.300 -0.041 0.000 1.100 305 I CB 1.637 39.587 38.000 -0.084 0.000 1.238 305 I HN 0.628 nan 8.210 nan 0.000 0.445 306 E N 5.342 125.514 120.200 -0.046 0.000 2.694 306 E HA 0.024 4.373 4.350 -0.000 0.000 0.250 306 E C 1.278 177.841 176.600 -0.062 0.000 0.963 306 E CA 1.252 57.624 56.400 -0.046 0.000 0.949 306 E CB 0.316 29.996 29.700 -0.033 0.000 0.911 306 E HN 0.949 nan 8.360 nan 0.000 0.500 307 G N 3.858 112.620 108.800 -0.063 0.000 2.184 307 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.264 307 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.264 307 G C 0.672 175.516 174.900 -0.093 0.000 0.975 307 G CA 0.565 45.626 45.100 -0.066 0.000 0.642 307 G HN 0.611 nan 8.290 nan 0.000 0.536 308 I N -1.390 119.105 120.570 -0.126 0.000 4.046 308 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 308 I C 0.846 176.873 176.117 -0.150 0.000 1.183 308 I CA 0.324 61.490 61.300 -0.223 0.000 1.337 308 I CB 0.801 38.585 38.000 -0.360 0.000 1.478 308 I HN 0.166 nan 8.210 nan 0.000 0.452 309 Q N 2.968 122.722 119.800 -0.077 0.000 2.294 309 Q HA 0.369 4.709 4.340 -0.000 0.000 0.264 309 Q C -2.642 173.340 176.000 -0.030 0.000 0.992 309 Q CA -1.974 53.865 55.803 0.059 0.000 0.747 309 Q CB 2.555 31.385 28.738 0.152 0.000 1.262 309 Q HN -0.085 nan 8.270 nan 0.000 0.452 310 P HA 0.191 nan 4.420 nan 0.000 0.272 310 P C -2.622 174.606 177.300 -0.119 0.000 1.230 310 P CA -1.156 61.758 63.100 -0.309 0.000 0.788 310 P CB 0.089 31.353 31.700 -0.726 0.000 0.949 311 P HA 0.161 nan 4.420 nan 0.000 0.274 311 P C 0.011 177.294 177.300 -0.028 0.000 1.237 311 P CA -0.067 63.035 63.100 0.003 0.000 0.793 311 P CB 0.707 32.451 31.700 0.075 0.000 0.977 312 E N -0.066 120.120 120.200 -0.024 0.000 2.425 312 E HA 0.346 4.696 4.350 -0.000 0.000 0.258 312 E C 0.080 176.673 176.600 -0.012 0.000 1.151 312 E CA -0.124 56.261 56.400 -0.024 0.000 0.958 312 E CB 0.374 30.062 29.700 -0.021 0.000 0.968 312 E HN 0.536 nan 8.360 nan 0.000 0.451 313 A N 0.000 122.812 122.820 -0.013 0.000 2.254 313 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 313 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 313 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486