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 2x5a_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 I N 2.282 122.838 120.570 -0.023 0.000 2.378 3 I HA 0.477 4.647 4.170 0.000 0.000 0.291 3 I C -0.038 176.041 176.117 -0.063 0.000 0.992 3 I CA -0.949 60.331 61.300 -0.033 0.000 1.154 3 I CB 1.771 39.737 38.000 -0.057 0.000 1.315 3 I HN 0.364 nan 8.210 nan 0.000 0.448 4 K N 5.491 125.862 120.400 -0.049 0.000 2.263 4 K HA 0.402 4.722 4.320 0.000 0.000 0.272 4 K C -0.978 175.423 176.600 -0.332 0.000 1.033 4 K CA -0.503 55.683 56.287 -0.168 0.000 0.884 4 K CB 1.325 33.799 32.500 -0.043 0.000 1.107 4 K HN 0.550 nan 8.250 nan 0.000 0.460 5 N N 2.139 120.530 118.700 -0.514 0.000 2.456 5 N HA 0.335 5.075 4.740 0.000 0.000 0.288 5 N C 0.030 175.168 175.510 -0.620 0.000 1.059 5 N CA -0.288 52.448 53.050 -0.523 0.000 0.946 5 N CB 0.771 38.633 38.487 -1.042 0.000 1.150 5 N HN 0.370 nan 8.380 nan 0.000 0.479 6 F N -0.800 119.250 119.950 0.167 0.000 2.495 6 F HA 0.152 4.679 4.527 0.000 0.000 0.272 6 F C 1.264 177.102 175.800 0.062 0.000 0.919 6 F CA -0.121 57.952 58.000 0.122 0.000 1.178 6 F CB 0.227 39.259 39.000 0.054 0.000 1.030 6 F HN 0.264 nan 8.300 nan 0.000 0.777 7 T N 2.676 117.271 114.554 0.068 0.000 4.099 7 T HA 0.288 4.638 4.350 0.000 0.000 0.223 7 T C -0.938 173.323 174.700 -0.732 0.000 0.968 7 T CA 0.496 62.434 62.100 -0.269 0.000 0.966 7 T CB -1.462 67.216 68.868 -0.315 0.000 1.328 7 T HN -0.128 nan 8.240 nan 0.000 0.783 8 F N 0.675 120.599 119.950 -0.044 0.000 2.613 8 F HA 0.510 5.037 4.527 0.000 0.000 0.310 8 F C -0.143 175.748 175.800 0.152 0.000 1.085 8 F CA -2.416 55.554 58.000 -0.050 0.000 0.945 8 F CB 1.286 40.035 39.000 -0.418 0.000 1.298 8 F HN 0.276 nan 8.300 nan 0.000 0.455 9 F N 0.783 120.899 119.950 0.277 0.000 2.471 9 F HA 0.569 5.096 4.527 0.000 0.000 0.353 9 F C -0.096 175.915 175.800 0.351 0.000 1.113 9 F CA -0.177 57.970 58.000 0.245 0.000 1.262 9 F CB 0.700 39.790 39.000 0.149 0.000 1.146 9 F HN 0.270 nan 8.300 nan 0.000 0.578 10 S N 7.126 122.768 115.700 -0.097 0.000 2.434 10 S HA 0.256 4.726 4.470 0.000 0.000 0.318 10 S C -1.755 172.650 174.600 -0.326 0.000 1.062 10 S CA -0.873 57.164 58.200 -0.272 0.000 1.116 10 S CB 1.185 64.326 63.200 -0.099 0.000 0.977 10 S HN 0.575 nan 8.310 nan 0.000 0.480 11 P HA -0.087 nan 4.420 nan 0.000 0.216 11 P C 0.511 177.813 177.300 0.004 0.000 1.150 11 P CA 1.158 64.185 63.100 -0.123 0.000 0.843 11 P CB 0.147 31.761 31.700 -0.144 0.000 0.787 12 N N -1.889 116.761 118.700 -0.084 0.000 2.275 12 N HA 0.098 4.838 4.740 0.000 0.000 0.236 12 N C -0.183 175.299 175.510 -0.047 0.000 1.154 12 N CA 0.106 53.127 53.050 -0.049 0.000 0.866 12 N CB 0.205 38.650 38.487 -0.070 0.000 1.093 12 N HN -0.106 nan 8.380 nan 0.000 0.515 13 S N -0.699 114.981 115.700 -0.034 0.000 3.358 13 S HA -0.184 4.286 4.470 0.000 0.000 0.309 13 S C 1.370 175.944 174.600 -0.043 0.000 1.247 13 S CA 1.738 59.931 58.200 -0.010 0.000 0.961 13 S CB -1.702 61.510 63.200 0.020 0.000 1.074 13 S HN 0.732 nan 8.310 nan 0.000 0.625 14 T N -3.483 111.007 114.554 -0.107 0.000 2.966 14 T HA 0.307 4.657 4.350 0.000 0.000 0.254 14 T C 1.094 175.665 174.700 -0.215 0.000 0.961 14 T CA 0.402 62.431 62.100 -0.119 0.000 0.915 14 T CB 0.149 68.957 68.868 -0.101 0.000 1.186 14 T HN 0.177 nan 8.240 nan 0.000 0.505 15 E N 1.731 121.697 120.200 -0.389 0.000 2.038 15 E HA 0.037 4.388 4.350 0.000 0.000 0.195 15 E C -0.331 175.759 176.600 -0.851 0.000 1.000 15 E CA 1.377 57.309 56.400 -0.780 0.000 0.803 15 E CB -0.249 28.703 29.700 -1.247 0.000 0.750 15 E HN 0.658 nan 8.360 nan 0.000 0.448 16 F N 0.887 120.783 119.950 -0.090 0.000 2.449 16 F HA 0.319 4.846 4.527 0.000 0.000 0.329 16 F C -2.203 173.601 175.800 0.008 0.000 1.245 16 F CA -2.904 55.043 58.000 -0.088 0.000 1.193 16 F CB 0.461 39.415 39.000 -0.077 0.000 1.425 16 F HN -0.154 nan 8.300 nan 0.000 0.544 17 P HA 0.136 nan 4.420 nan 0.000 0.275 17 P C -0.429 177.052 177.300 0.302 0.000 1.227 17 P CA -0.152 63.049 63.100 0.169 0.000 0.781 17 P CB 2.386 34.147 31.700 0.102 0.000 0.906 18 V N 2.979 123.052 119.914 0.265 0.000 2.348 18 V HA 0.614 4.734 4.120 0.000 0.000 0.270 18 V C 0.330 176.494 176.094 0.117 0.000 1.037 18 V CA -0.187 62.276 62.300 0.271 0.000 0.872 18 V CB 0.236 32.182 31.823 0.205 0.000 1.002 18 V HN 0.696 nan 8.190 nan 0.000 0.464 19 G N 4.469 113.318 108.800 0.082 0.000 2.503 19 G HA2 0.350 4.310 3.960 0.000 0.000 0.257 19 G HA3 0.350 4.310 3.960 0.000 0.000 0.257 19 G C 1.000 175.866 174.900 -0.057 0.000 1.214 19 G CA 0.137 45.250 45.100 0.021 0.000 0.839 19 G HN 1.402 nan 8.290 nan 0.000 0.559 20 S N 1.116 116.805 115.700 -0.018 0.000 2.400 20 S HA -0.215 4.255 4.470 0.000 0.000 0.232 20 S C 1.990 176.560 174.600 -0.050 0.000 1.025 20 S CA 1.518 59.708 58.200 -0.017 0.000 0.993 20 S CB -0.346 62.872 63.200 0.030 0.000 0.808 20 S HN 0.752 nan 8.310 nan 0.000 0.478 21 N N 2.836 121.504 118.700 -0.054 0.000 2.331 21 N HA -0.099 4.641 4.740 0.000 0.000 0.180 21 N C 1.040 176.459 175.510 -0.151 0.000 1.019 21 N CA 1.514 54.530 53.050 -0.057 0.000 0.881 21 N CB -1.168 37.306 38.487 -0.021 0.000 0.972 21 N HN 0.652 nan 8.380 nan 0.000 0.435 22 N N 0.717 119.249 118.700 -0.281 0.000 2.171 22 N HA -0.082 4.658 4.740 0.000 0.000 0.184 22 N C 0.882 176.118 175.510 -0.458 0.000 1.021 22 N CA 1.210 53.950 53.050 -0.517 0.000 0.854 22 N CB -0.077 37.764 38.487 -1.077 0.000 0.994 22 N HN 0.138 nan 8.380 nan 0.000 0.426 23 D N 0.016 120.167 120.400 -0.414 0.000 2.144 23 D HA -0.024 4.616 4.640 0.000 0.000 0.200 23 D C 2.115 178.025 176.300 -0.650 0.000 0.978 23 D CA 0.799 54.428 54.000 -0.619 0.000 0.833 23 D CB -0.634 39.855 40.800 -0.519 0.000 0.961 23 D HN 0.318 nan 8.370 nan 0.000 0.470 24 G N 0.953 109.595 108.800 -0.263 0.000 2.459 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 24 G C 1.622 176.472 174.900 -0.084 0.000 1.183 24 G CA 0.829 45.889 45.100 -0.066 0.000 0.776 24 G HN 0.267 nan 8.290 nan 0.000 0.552 25 K N -0.300 120.027 120.400 -0.121 0.000 2.057 25 K HA -0.012 4.308 4.320 0.000 0.000 0.207 25 K C 2.420 178.950 176.600 -0.118 0.000 1.049 25 K CA 1.108 57.337 56.287 -0.097 0.000 0.931 25 K CB -0.360 32.090 32.500 -0.083 0.000 0.714 25 K HN 0.287 nan 8.250 nan 0.000 0.440 26 L N 0.554 121.651 121.223 -0.211 0.000 1.990 26 L HA -0.237 4.103 4.340 0.000 0.000 0.213 26 L C 2.083 178.924 176.870 -0.049 0.000 1.072 26 L CA 1.832 56.562 54.840 -0.184 0.000 0.755 26 L CB -0.659 41.208 42.059 -0.321 0.000 0.889 26 L HN 0.117 nan 8.230 nan 0.000 0.432 27 Y N -0.467 119.804 120.300 -0.048 0.000 2.181 27 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 27 Y C 2.601 178.470 175.900 -0.052 0.000 1.146 27 Y CA 1.481 59.557 58.100 -0.041 0.000 1.164 27 Y CB -1.029 37.416 38.460 -0.025 0.000 0.982 27 Y HN 0.231 nan 8.280 nan 0.000 0.515 28 M N -1.110 118.534 119.600 0.074 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.151 178.436 176.300 -0.025 0.000 1.066 28 M CA 1.840 57.124 55.300 -0.026 0.000 1.107 28 M CB -0.449 32.071 32.600 -0.134 0.000 1.356 28 M HN 0.259 nan 8.290 nan 0.000 0.406 29 M N -0.287 119.304 119.600 -0.015 0.000 2.200 29 M HA -0.146 4.334 4.480 0.000 0.000 0.265 29 M C 2.030 178.334 176.300 0.006 0.000 1.066 29 M CA 1.339 56.633 55.300 -0.011 0.000 1.127 29 M CB -0.317 32.275 32.600 -0.013 0.000 1.379 29 M HN 0.259 nan 8.290 nan 0.000 0.420 30 L N -1.127 120.115 121.223 0.032 0.000 2.046 30 L HA -0.180 4.160 4.340 0.000 0.000 0.208 30 L C 2.527 179.406 176.870 0.015 0.000 1.077 30 L CA 1.318 56.178 54.840 0.034 0.000 0.747 30 L CB -0.778 41.324 42.059 0.072 0.000 0.896 30 L HN 0.289 nan 8.230 nan 0.000 0.432 31 T N -1.102 113.460 114.554 0.013 0.000 3.067 31 T HA 0.131 4.481 4.350 0.000 0.000 0.257 31 T C 1.049 175.740 174.700 -0.014 0.000 1.105 31 T CA 0.716 62.812 62.100 -0.006 0.000 1.104 31 T CB -0.129 68.731 68.868 -0.013 0.000 0.925 31 T HN 0.597 nan 8.240 nan 0.000 0.498 32 G N 2.765 111.555 108.800 -0.016 0.000 2.326 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.286 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.286 32 G C -0.117 174.764 174.900 -0.033 0.000 1.096 32 G CA 0.506 45.592 45.100 -0.022 0.000 1.003 32 G HN 0.765 nan 8.290 nan 0.000 0.503 33 M N -0.832 118.737 119.600 -0.051 0.000 2.528 33 M HA 0.822 5.302 4.480 0.000 0.000 0.321 33 M C -0.228 175.998 176.300 -0.122 0.000 1.153 33 M CA -0.905 54.354 55.300 -0.069 0.000 0.951 33 M CB 1.957 34.518 32.600 -0.064 0.000 1.705 33 M HN 0.141 nan 8.290 nan 0.000 0.451 34 D N 1.097 121.431 120.400 -0.109 0.000 2.588 34 D HA 0.239 4.879 4.640 0.000 0.000 0.268 34 D C -0.063 176.125 176.300 -0.188 0.000 1.176 34 D CA -0.318 53.591 54.000 -0.151 0.000 1.080 34 D CB 0.157 40.943 40.800 -0.024 0.000 1.186 34 D HN 0.689 nan 8.370 nan 0.000 0.619 35 Y N -1.118 119.202 120.300 0.034 0.000 2.529 35 Y HA 0.205 4.755 4.550 0.000 0.000 0.290 35 Y C 1.601 177.528 175.900 0.045 0.000 1.177 35 Y CA 0.205 58.330 58.100 0.041 0.000 1.305 35 Y CB 0.067 38.550 38.460 0.037 0.000 1.047 35 Y HN 0.078 nan 8.280 nan 0.000 0.522 36 R N -1.077 119.506 120.500 0.139 0.000 2.468 36 R HA 0.179 4.519 4.340 0.000 0.000 0.280 36 R C 0.428 176.771 176.300 0.071 0.000 0.963 36 R CA 0.201 56.363 56.100 0.103 0.000 1.083 36 R CB 0.594 30.945 30.300 0.084 0.000 1.200 36 R HN 0.018 nan 8.270 nan 0.000 0.541 37 T N 0.077 114.665 114.554 0.056 0.000 2.804 37 T HA 0.591 4.941 4.350 0.000 0.000 0.290 37 T C -1.466 173.253 174.700 0.032 0.000 1.099 37 T CA -0.705 61.417 62.100 0.037 0.000 1.011 37 T CB 1.383 70.260 68.868 0.014 0.000 1.291 37 T HN 0.083 nan 8.240 nan 0.000 0.523 38 I N -0.650 119.928 120.570 0.014 0.000 3.279 38 I HA 0.753 4.923 4.170 0.000 0.000 0.315 38 I C -1.539 174.549 176.117 -0.049 0.000 1.187 38 I CA -1.297 59.993 61.300 -0.017 0.000 0.953 38 I CB 1.914 39.902 38.000 -0.019 0.000 1.279 38 I HN 0.524 nan 8.210 nan 0.000 0.465 39 R N 2.556 123.001 120.500 -0.092 0.000 2.480 39 R HA 0.617 4.957 4.340 0.000 0.000 0.306 39 R C -0.760 175.434 176.300 -0.177 0.000 0.958 39 R CA -0.642 55.395 56.100 -0.105 0.000 0.861 39 R CB 1.970 32.221 30.300 -0.081 0.000 1.171 39 R HN 0.723 nan 8.270 nan 0.000 0.445 40 R N 2.300 122.692 120.500 -0.179 0.000 2.604 40 R HA 0.411 4.752 4.340 0.000 0.000 0.281 40 R C -1.518 174.621 176.300 -0.269 0.000 1.020 40 R CA -0.706 55.247 56.100 -0.246 0.000 0.899 40 R CB 1.922 32.107 30.300 -0.191 0.000 1.205 40 R HN 0.485 nan 8.270 nan 0.000 0.450 41 K N 2.312 122.484 120.400 -0.380 0.000 2.565 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -1.711 174.501 176.600 -0.646 0.000 0.958 41 K CA -0.475 55.453 56.287 -0.598 0.000 0.806 41 K CB 1.332 33.243 32.500 -0.981 0.000 1.194 41 K HN 0.400 nan 8.250 nan 0.000 0.434 42 D N 4.584 124.730 120.400 -0.424 0.000 2.393 42 D HA 0.109 4.749 4.640 0.000 0.000 0.232 42 D C 0.268 176.414 176.300 -0.256 0.000 1.192 42 D CA -0.105 53.761 54.000 -0.224 0.000 0.882 42 D CB 0.234 41.000 40.800 -0.056 0.000 1.038 42 D HN 0.593 nan 8.370 nan 0.000 0.499 43 W N 1.839 123.149 121.300 0.017 0.000 2.402 43 W HA -0.111 4.549 4.660 0.000 0.000 0.286 43 W C 1.092 177.621 176.519 0.017 0.000 1.221 43 W CA 0.163 57.516 57.345 0.013 0.000 1.257 43 W CB 0.075 29.543 29.460 0.013 0.000 1.120 43 W HN 0.222 nan 8.180 nan 0.000 0.551 44 S N -1.243 114.581 115.700 0.206 0.000 2.570 44 S HA 0.562 5.032 4.470 0.000 0.000 0.286 44 S C -0.364 174.284 174.600 0.080 0.000 1.099 44 S CA -1.045 57.230 58.200 0.124 0.000 0.913 44 S CB 1.780 65.052 63.200 0.119 0.000 1.085 44 S HN -0.125 nan 8.310 nan 0.000 0.480 45 S N 3.333 119.062 115.700 0.047 0.000 2.533 45 S HA 0.315 4.785 4.470 0.000 0.000 0.282 45 S C -2.269 172.337 174.600 0.011 0.000 1.304 45 S CA -0.413 57.800 58.200 0.023 0.000 1.063 45 S CB -0.239 62.965 63.200 0.006 0.000 0.881 45 S HN 0.591 nan 8.310 nan 0.000 0.493 46 P HA 0.207 nan 4.420 nan 0.000 0.269 46 P C -0.953 176.283 177.300 -0.108 0.000 1.215 46 P CA -0.168 62.869 63.100 -0.105 0.000 0.780 46 P CB 0.378 31.919 31.700 -0.264 0.000 0.898 47 L N 2.999 124.153 121.223 -0.116 0.000 2.313 47 L HA 0.407 4.747 4.340 0.000 0.000 0.283 47 L C 0.195 177.006 176.870 -0.100 0.000 1.013 47 L CA -0.718 54.073 54.840 -0.081 0.000 0.816 47 L CB 1.168 43.201 42.059 -0.044 0.000 1.236 47 L HN 0.258 nan 8.230 nan 0.000 0.419 48 N N 2.001 120.653 118.700 -0.081 0.000 2.426 48 N HA 0.398 5.138 4.740 0.000 0.000 0.275 48 N C -0.547 174.934 175.510 -0.049 0.000 1.019 48 N CA -0.315 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.840 40.285 38.487 -0.070 0.000 1.123 48 N HN 0.573 nan 8.380 nan 0.000 0.486 49 T N -1.008 113.520 114.554 -0.043 0.000 2.965 49 T HA 0.700 5.050 4.350 0.000 0.000 0.306 49 T C 0.495 175.181 174.700 -0.023 0.000 0.991 49 T CA -0.343 61.740 62.100 -0.028 0.000 1.001 49 T CB 1.541 70.397 68.868 -0.021 0.000 0.984 49 T HN 0.679 nan 8.240 nan 0.000 0.446 50 A N 3.522 126.330 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.134 4.320 0.000 0.000 0.309 50 A C 0.574 178.146 177.584 -0.020 0.000 1.898 50 A CA 1.024 53.051 52.037 -0.017 0.000 0.716 50 A CB -1.630 17.363 19.000 -0.011 0.000 1.309 50 A HN 1.125 nan 8.150 nan 0.000 0.380 51 L N 1.689 122.903 121.223 -0.015 0.000 2.796 51 L HA 0.309 4.649 4.340 0.000 0.000 0.235 51 L C -0.001 176.861 176.870 -0.014 0.000 1.344 51 L CA -0.075 54.756 54.840 -0.015 0.000 1.245 51 L CB -0.967 41.086 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.199 118.885 118.700 -0.024 0.000 2.405 52 N HA 0.354 5.094 4.740 0.000 0.000 0.274 52 N C -1.565 173.911 175.510 -0.057 0.000 1.170 52 N CA -0.403 52.632 53.050 -0.024 0.000 0.848 52 N CB 3.502 41.981 38.487 -0.013 0.000 1.629 52 N HN -0.129 nan 8.380 nan 0.000 0.481 53 V N 1.371 121.237 119.914 -0.079 0.000 2.444 53 V HA 0.302 4.422 4.120 0.000 0.000 0.294 53 V C -0.667 175.299 176.094 -0.214 0.000 1.022 53 V CA -0.432 61.752 62.300 -0.194 0.000 0.850 53 V CB 1.604 33.249 31.823 -0.297 0.000 0.992 53 V HN 0.669 nan 8.190 nan 0.000 0.426 54 Q N 5.569 125.242 119.800 -0.212 0.000 2.340 54 Q HA 0.390 4.730 4.340 0.000 0.000 0.259 54 Q C -1.728 174.161 176.000 -0.185 0.000 0.964 54 Q CA -0.636 55.099 55.803 -0.113 0.000 0.900 54 Q CB 1.053 29.769 28.738 -0.036 0.000 1.228 54 Q HN 0.794 nan 8.270 nan 0.000 0.449 55 Y N 2.998 123.342 120.300 0.073 0.000 2.539 55 Y HA 0.023 4.573 4.550 0.000 0.000 0.352 55 Y C 1.716 177.657 175.900 0.068 0.000 1.004 55 Y CA 0.157 58.306 58.100 0.080 0.000 1.278 55 Y CB 0.955 39.481 38.460 0.111 0.000 1.136 55 Y HN 0.751 nan 8.280 nan 0.000 0.528 56 T N -1.362 113.281 114.554 0.149 0.000 2.770 56 T HA -0.097 4.253 4.350 0.000 0.000 0.263 56 T C 0.638 175.423 174.700 0.142 0.000 1.039 56 T CA 1.204 63.374 62.100 0.115 0.000 1.142 56 T CB -0.015 68.899 68.868 0.076 0.000 0.868 56 T HN 0.422 nan 8.240 nan 0.000 0.435 57 N N 0.847 119.654 118.700 0.178 0.000 2.827 57 N HA 0.255 4.995 4.740 0.000 0.000 0.240 57 N C -2.039 173.631 175.510 0.268 0.000 1.352 57 N CA -0.237 52.943 53.050 0.217 0.000 0.760 57 N CB 1.280 39.899 38.487 0.220 0.000 1.426 57 N HN 0.215 nan 8.380 nan 0.000 0.561 58 T N 1.046 115.711 114.554 0.185 0.000 2.824 58 T HA 0.504 4.854 4.350 0.000 0.000 0.282 58 T C -0.469 174.199 174.700 -0.053 0.000 0.993 58 T CA -0.329 61.797 62.100 0.043 0.000 0.967 58 T CB 1.166 70.040 68.868 0.010 0.000 0.960 58 T HN 0.202 nan 8.240 nan 0.000 0.441 59 S N 2.785 118.435 115.700 -0.085 0.000 2.489 59 S HA 0.702 5.172 4.470 0.000 0.000 0.291 59 S C -0.369 173.929 174.600 -0.504 0.000 1.151 59 S CA -0.661 57.399 58.200 -0.233 0.000 1.082 59 S CB 0.505 63.844 63.200 0.232 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.703 122.729 120.570 -0.907 0.000 2.647 60 I HA 0.489 4.659 4.170 0.000 0.000 0.295 60 I C -1.091 174.465 176.117 -0.936 0.000 1.078 60 I CA -0.634 60.083 61.300 -0.972 0.000 1.048 60 I CB 1.922 39.166 38.000 -1.261 0.000 1.239 60 I HN 0.453 nan 8.210 nan 0.000 0.421 61 I N 4.903 125.200 120.570 -0.454 0.000 2.382 61 I HA 0.639 4.809 4.170 0.000 0.000 0.286 61 I C -0.260 175.802 176.117 -0.093 0.000 1.002 61 I CA -0.358 60.828 61.300 -0.190 0.000 1.135 61 I CB 1.717 39.691 38.000 -0.042 0.000 1.288 61 I HN 0.599 nan 8.210 nan 0.000 0.448 62 A N 4.255 127.110 122.820 0.058 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.580 178.278 177.584 0.189 0.000 1.089 62 A CA -0.111 52.015 52.037 0.149 0.000 0.736 62 A CB 1.227 20.388 19.000 0.268 0.000 1.195 62 A HN 1.101 nan 8.150 nan 0.000 0.447 63 G N 1.262 110.147 108.800 0.142 0.000 2.249 63 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 63 G C 1.623 176.588 174.900 0.108 0.000 1.036 63 G CA 1.300 46.495 45.100 0.159 0.000 0.824 63 G HN 2.835 nan 8.290 nan 0.000 0.504 64 G N -1.758 107.087 108.800 0.075 0.000 2.168 64 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 64 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 64 G C 0.480 175.529 174.900 0.247 0.000 0.977 64 G CA 0.881 46.070 45.100 0.148 0.000 0.659 64 G HN 1.051 nan 8.290 nan 0.000 0.533 65 R N -0.342 120.294 120.500 0.228 0.000 2.229 65 R HA 0.475 4.815 4.340 0.000 0.000 0.328 65 R C -0.509 175.969 176.300 0.296 0.000 1.009 65 R CA -1.024 55.243 56.100 0.278 0.000 0.864 65 R CB 0.796 31.252 30.300 0.259 0.000 1.085 65 R HN 0.326 nan 8.270 nan 0.000 0.453 66 Y N 4.668 125.060 120.300 0.154 0.000 2.313 66 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 66 Y C -0.763 175.229 175.900 0.154 0.000 1.071 66 Y CA -0.659 57.457 58.100 0.026 0.000 1.169 66 Y CB 0.606 39.049 38.460 -0.028 0.000 1.192 66 Y HN 0.560 nan 8.280 nan 0.000 0.487 67 F N 1.692 121.254 119.950 -0.646 0.000 2.668 67 F HA 0.669 5.196 4.527 0.000 0.000 0.309 67 F C -1.735 173.697 175.800 -0.614 0.000 1.117 67 F CA -1.308 56.411 58.000 -0.467 0.000 0.951 67 F CB 1.397 40.271 39.000 -0.210 0.000 1.323 67 F HN 0.369 nan 8.300 nan 0.000 0.451 68 E N 2.145 122.261 120.200 -0.139 0.000 2.222 68 E HA 0.555 4.905 4.350 0.000 0.000 0.267 68 E C -1.464 175.161 176.600 0.042 0.000 0.884 68 E CA -0.915 55.419 56.400 -0.109 0.000 0.764 68 E CB 2.871 32.563 29.700 -0.014 0.000 1.169 68 E HN 0.593 nan 8.360 nan 0.000 0.413 69 L N 4.301 125.539 121.223 0.026 0.000 2.264 69 L HA 0.391 4.731 4.340 0.000 0.000 0.287 69 L C -0.764 176.176 176.870 0.117 0.000 1.039 69 L CA -0.415 54.474 54.840 0.082 0.000 0.829 69 L CB 0.124 42.209 42.059 0.044 0.000 1.211 69 L HN 0.359 nan 8.230 nan 0.000 0.427 70 L N 4.164 125.451 121.223 0.107 0.000 2.318 70 L HA 0.369 4.709 4.340 0.000 0.000 0.277 70 L C 0.080 177.009 176.870 0.098 0.000 1.008 70 L CA -0.577 54.323 54.840 0.100 0.000 0.846 70 L CB 0.886 42.990 42.059 0.075 0.000 1.220 70 L HN 0.653 nan 8.230 nan 0.000 0.423 71 N N 1.591 120.356 118.700 0.108 0.000 2.714 71 N HA -0.227 4.513 4.740 0.000 0.000 0.253 71 N C -0.363 175.209 175.510 0.104 0.000 1.024 71 N CA 0.425 53.531 53.050 0.093 0.000 0.726 71 N CB -0.536 37.989 38.487 0.064 0.000 0.908 71 N HN 0.571 nan 8.380 nan 0.000 0.542 72 E N 0.820 121.113 120.200 0.155 0.000 2.081 72 E HA 0.299 4.649 4.350 0.000 0.000 0.276 72 E C -0.852 175.874 176.600 0.210 0.000 0.950 72 E CA -0.351 56.153 56.400 0.173 0.000 0.776 72 E CB 0.904 30.718 29.700 0.189 0.000 1.094 72 E HN 0.143 nan 8.360 nan 0.000 0.402 73 T N 3.645 118.282 114.554 0.138 0.000 2.799 73 T HA 0.446 4.796 4.350 0.000 0.000 0.286 73 T C -0.603 174.172 174.700 0.126 0.000 0.973 73 T CA -0.602 61.562 62.100 0.108 0.000 1.035 73 T CB 1.017 69.918 68.868 0.056 0.000 0.932 73 T HN 0.234 nan 8.240 nan 0.000 0.469 74 V N 2.689 122.683 119.914 0.134 0.000 2.417 74 V HA 0.664 4.784 4.120 0.000 0.000 0.291 74 V C 0.402 176.536 176.094 0.068 0.000 1.024 74 V CA -1.195 61.182 62.300 0.129 0.000 0.861 74 V CB 1.312 33.259 31.823 0.207 0.000 0.985 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.281 129.133 122.820 0.053 0.000 2.401 75 A HA 0.779 5.099 4.320 0.000 0.000 0.259 75 A C -0.435 177.166 177.584 0.028 0.000 1.103 75 A CA -0.185 51.870 52.037 0.031 0.000 0.789 75 A CB 0.200 19.217 19.000 0.028 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.329 122.560 121.223 0.014 0.000 2.322 76 L HA 0.528 4.868 4.340 0.000 0.000 0.269 76 L C 0.398 177.272 176.870 0.007 0.000 1.012 76 L CA -0.852 53.993 54.840 0.008 0.000 0.815 76 L CB 1.611 43.665 42.059 -0.009 0.000 1.295 76 L HN 0.760 nan 8.230 nan 0.000 0.438 77 K N 0.475 120.881 120.400 0.009 0.000 2.205 77 K HA 0.431 4.752 4.320 0.000 0.000 0.279 77 K C 0.038 176.638 176.600 0.000 0.000 1.027 77 K CA -0.388 55.904 56.287 0.009 0.000 0.932 77 K CB 1.302 33.812 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.495 111.295 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 78 G C -0.475 174.423 174.900 -0.004 0.000 1.231 78 G CA -0.217 44.881 45.100 -0.004 0.000 0.838 78 G HN 0.993 nan 8.290 nan 0.000 0.570 79 D N -1.044 119.352 120.400 -0.008 0.000 2.686 79 D HA -0.152 4.488 4.640 0.000 0.000 0.235 79 D C 0.281 176.578 176.300 -0.004 0.000 1.160 79 D CA 1.577 55.573 54.000 -0.007 0.000 0.645 79 D CB -0.777 40.021 40.800 -0.003 0.000 1.039 79 D HN 0.399 nan 8.370 nan 0.000 0.423 80 S N -1.581 114.113 115.700 -0.010 0.000 2.607 80 S HA 0.641 5.111 4.470 0.000 0.000 0.273 80 S C -0.646 173.935 174.600 -0.031 0.000 1.148 80 S CA -0.871 57.327 58.200 -0.005 0.000 0.833 80 S CB 2.342 65.548 63.200 0.010 0.000 1.130 80 S HN -0.034 nan 8.310 nan 0.000 0.470 81 V N 2.858 122.753 119.914 -0.031 0.000 2.334 81 V HA 0.347 4.467 4.120 0.000 0.000 0.267 81 V C -0.630 175.371 176.094 -0.154 0.000 1.040 81 V CA -0.670 61.553 62.300 -0.128 0.000 0.866 81 V CB 0.309 32.058 31.823 -0.125 0.000 1.019 81 V HN 0.736 nan 8.190 nan 0.000 0.468 82 N N 4.151 122.733 118.700 -0.197 0.000 2.422 82 N HA 0.446 5.186 4.740 0.000 0.000 0.266 82 N C -1.154 174.208 175.510 -0.247 0.000 1.007 82 N CA -0.410 52.574 53.050 -0.111 0.000 0.941 82 N CB 0.858 39.313 38.487 -0.054 0.000 1.115 82 N HN 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.500 122.806 120.300 0.009 0.000 2.454 83 Y HA 0.295 4.845 4.550 0.000 0.000 0.345 83 Y C 0.071 175.947 175.900 -0.040 0.000 0.970 83 Y CA -0.874 57.200 58.100 -0.043 0.000 1.204 83 Y CB 0.482 38.967 38.460 0.042 0.000 1.122 83 Y HN 0.301 nan 8.280 nan 0.000 0.514 84 I N 4.688 125.160 120.570 -0.164 0.000 2.396 84 I HA 0.142 4.312 4.170 0.000 0.000 0.289 84 I C -0.103 175.763 176.117 -0.419 0.000 1.056 84 I CA -0.546 60.596 61.300 -0.262 0.000 1.365 84 I CB -0.250 37.474 38.000 -0.460 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.618 122.648 119.070 -0.067 0.000 2.569 85 H HA 0.707 5.263 4.556 0.000 0.000 0.357 85 H C -0.066 175.426 175.328 0.273 0.000 1.153 85 H CA -0.654 55.458 56.048 0.106 0.000 1.193 85 H CB 1.795 31.609 29.762 0.087 0.000 1.602 85 H HN 0.720 nan 8.280 nan 0.000 0.523 86 A N 2.867 125.981 122.820 0.489 0.000 2.276 86 A HA 0.401 4.721 4.320 0.000 0.000 0.316 86 A C -0.547 177.153 177.584 0.194 0.000 1.229 86 A CA -0.828 51.409 52.037 0.333 0.000 0.851 86 A CB 0.146 19.368 19.000 0.371 0.000 1.165 86 A HN 0.761 nan 8.150 nan 0.000 0.513 87 N N 2.525 121.268 118.700 0.072 0.000 2.407 87 N HA 0.443 5.183 4.740 0.000 0.000 0.277 87 N C -1.269 174.212 175.510 -0.050 0.000 0.995 87 N CA -0.111 52.957 53.050 0.029 0.000 0.903 87 N CB 1.861 40.360 38.487 0.019 0.000 1.218 87 N HN 0.555 nan 8.380 nan 0.000 0.487 88 I N 1.159 121.711 120.570 -0.030 0.000 2.355 88 I HA 0.177 4.347 4.170 0.000 0.000 0.288 88 I C -0.374 175.723 176.117 -0.033 0.000 0.999 88 I CA -0.553 60.713 61.300 -0.057 0.000 1.163 88 I CB 1.390 39.374 38.000 -0.026 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 6.976 127.350 120.400 -0.044 0.000 2.454 89 D HA 0.302 4.942 4.640 0.000 0.000 0.247 89 D C 0.653 176.936 176.300 -0.027 0.000 1.129 89 D CA -0.401 53.581 54.000 -0.031 0.000 0.877 89 D CB 1.449 42.231 40.800 -0.030 0.000 1.082 89 D HN 0.419 nan 8.370 nan 0.000 0.537 90 L N 2.259 123.471 121.223 -0.018 0.000 2.362 90 L HA -0.082 4.258 4.340 0.000 0.000 0.219 90 L C 2.331 179.196 176.870 -0.008 0.000 1.134 90 L CA 1.338 56.173 54.840 -0.009 0.000 0.807 90 L CB -0.486 41.572 42.059 -0.001 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.998 110.550 114.554 -0.011 0.000 2.995 91 T HA -0.111 4.239 4.350 0.000 0.000 0.269 91 T C 1.270 175.964 174.700 -0.009 0.000 1.091 91 T CA 0.373 62.468 62.100 -0.009 0.000 1.128 91 T CB -0.099 68.763 68.868 -0.010 0.000 0.891 91 T HN 0.129 nan 8.240 nan 0.000 0.492 92 Q N 1.927 121.718 119.800 -0.014 0.000 3.026 92 Q HA 0.242 4.582 4.340 0.000 0.000 0.258 92 Q C 1.143 177.134 176.000 -0.014 0.000 1.388 92 Q CA 0.027 55.820 55.803 -0.016 0.000 1.000 92 Q CB 0.059 28.783 28.738 -0.023 0.000 1.634 92 Q HN 0.428 nan 8.270 nan 0.000 0.571 93 T N 0.852 115.402 114.554 -0.007 0.000 2.649 93 T HA -0.267 4.083 4.350 0.000 0.000 0.268 93 T C 1.557 176.256 174.700 -0.002 0.000 1.036 93 T CA 2.018 64.117 62.100 -0.002 0.000 1.157 93 T CB 0.251 69.121 68.868 0.002 0.000 0.861 93 T HN 0.637 nan 8.240 nan 0.000 0.445 94 A N 1.213 124.031 122.820 -0.003 0.000 1.930 94 A HA 0.059 4.379 4.320 0.000 0.000 0.215 94 A C 1.169 178.748 177.584 -0.008 0.000 1.176 94 A CA 0.741 52.776 52.037 -0.002 0.000 0.632 94 A CB 0.110 19.109 19.000 -0.001 0.000 0.819 94 A HN 0.497 nan 8.150 nan 0.000 0.445 95 N N -0.214 118.475 118.700 -0.018 0.000 2.750 95 N HA 0.188 4.928 4.740 0.000 0.000 0.253 95 N C -2.520 172.959 175.510 -0.052 0.000 1.408 95 N CA -0.896 52.135 53.050 -0.033 0.000 0.780 95 N CB 1.458 39.929 38.487 -0.026 0.000 1.191 95 N HN 0.212 nan 8.380 nan 0.000 0.511 96 P HA -0.016 nan 4.420 nan 0.000 0.222 96 P C 0.471 177.692 177.300 -0.132 0.000 1.153 96 P CA 0.674 63.728 63.100 -0.076 0.000 0.798 96 P CB 0.713 32.378 31.700 -0.058 0.000 0.796 97 V N 0.720 120.513 119.914 -0.202 0.000 2.483 97 V HA 0.487 4.607 4.120 0.000 0.000 0.295 97 V C 0.327 176.295 176.094 -0.210 0.000 1.035 97 V CA -0.414 61.691 62.300 -0.326 0.000 0.896 97 V CB 1.539 32.921 31.823 -0.735 0.000 0.986 97 V HN 0.208 nan 8.190 nan 0.000 0.447 98 S N 4.652 120.258 115.700 -0.156 0.000 2.564 98 S HA 0.812 5.282 4.470 0.000 0.000 0.274 98 S C -1.262 173.337 174.600 -0.002 0.000 1.124 98 S CA -0.893 57.270 58.200 -0.061 0.000 0.869 98 S CB 1.656 64.837 63.200 -0.031 0.000 1.105 98 S HN 0.468 nan 8.310 nan 0.000 0.472 99 L N 2.306 123.562 121.223 0.056 0.000 2.331 99 L HA 0.820 5.160 4.340 0.000 0.000 0.275 99 L C -0.018 176.922 176.870 0.117 0.000 1.022 99 L CA -0.653 54.269 54.840 0.135 0.000 0.812 99 L CB 2.082 44.254 42.059 0.187 0.000 1.257 99 L HN 1.016 nan 8.230 nan 0.000 0.435 100 S N 0.839 116.624 115.700 0.142 0.000 2.569 100 S HA 0.850 5.320 4.470 0.000 0.000 0.280 100 S C -0.867 173.818 174.600 0.142 0.000 1.111 100 S CA -0.818 57.445 58.200 0.105 0.000 0.887 100 S CB 2.163 65.390 63.200 0.045 0.000 1.095 100 S HN 0.719 nan 8.310 nan 0.000 0.476 101 A N 1.773 124.657 122.820 0.107 0.000 2.273 101 A HA 0.736 5.056 4.320 0.000 0.000 0.315 101 A C -0.229 177.424 177.584 0.114 0.000 1.256 101 A CA -0.625 51.480 52.037 0.114 0.000 0.851 101 A CB 0.364 19.407 19.000 0.071 0.000 1.172 101 A HN 0.836 nan 8.150 nan 0.000 0.508 102 E N 0.832 121.147 120.200 0.191 0.000 2.299 102 E HA 0.383 4.733 4.350 0.000 0.000 0.265 102 E C 0.642 177.384 176.600 0.238 0.000 0.911 102 E CA -0.249 56.241 56.400 0.150 0.000 0.789 102 E CB 1.558 31.274 29.700 0.027 0.000 1.246 102 E HN 0.665 nan 8.360 nan 0.000 0.427 103 T N -1.860 112.785 114.554 0.151 0.000 3.035 103 T HA 0.215 4.565 4.350 0.000 0.000 0.268 103 T C 0.580 175.386 174.700 0.176 0.000 1.109 103 T CA 0.438 62.639 62.100 0.169 0.000 1.119 103 T CB 0.094 69.009 68.868 0.079 0.000 0.900 103 T HN 0.425 nan 8.240 nan 0.000 0.503 104 A N 0.871 123.694 122.820 0.006 0.000 2.593 104 A HA 0.639 4.959 4.320 0.000 0.000 0.290 104 A C -0.990 176.252 177.584 -0.570 0.000 1.126 104 A CA -0.948 50.834 52.037 -0.426 0.000 0.695 104 A CB 0.886 19.756 19.000 -0.217 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.476 119.672 118.700 -0.841 0.000 2.415 105 N HA 0.076 4.816 4.740 0.000 0.000 0.250 105 N C -0.722 174.777 175.510 -0.018 0.000 1.127 105 N CA 0.006 52.858 53.050 -0.331 0.000 0.945 105 N CB 0.045 38.348 38.487 -0.306 0.000 1.196 105 N HN 0.488 nan 8.380 nan 0.000 0.499 106 N N 1.476 120.347 118.700 0.285 0.000 2.320 106 N HA 0.035 4.775 4.740 0.000 0.000 0.237 106 N C -0.581 175.016 175.510 0.145 0.000 1.129 106 N CA -0.092 53.017 53.050 0.098 0.000 0.854 106 N CB 0.241 38.665 38.487 -0.104 0.000 1.083 106 N HN 0.296 nan 8.380 nan 0.000 0.504 107 S N 1.888 117.705 115.700 0.196 0.000 2.544 107 S HA -0.022 4.448 4.470 0.000 0.000 0.290 107 S C 1.396 176.049 174.600 0.088 0.000 1.276 107 S CA -0.230 58.062 58.200 0.154 0.000 1.075 107 S CB 0.370 63.636 63.200 0.110 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.799 120.546 118.700 0.079 0.000 2.220 108 N HA 0.141 4.881 4.740 0.000 0.000 0.195 108 N C 0.990 176.523 175.510 0.039 0.000 1.123 108 N CA 0.443 53.518 53.050 0.042 0.000 0.874 108 N CB -0.375 38.123 38.487 0.018 0.000 0.995 108 N HN 0.770 nan 8.380 nan 0.000 0.498 109 G N 0.277 109.121 108.800 0.072 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.241 174.653 174.900 -0.009 0.000 1.021 109 G CA 0.490 45.649 45.100 0.097 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.961 120.828 119.914 -0.078 0.000 2.485 110 V HA 0.138 4.258 4.120 0.000 0.000 0.287 110 V C 0.878 176.653 176.094 -0.531 0.000 1.022 110 V CA 0.066 62.246 62.300 -0.199 0.000 1.067 110 V CB 1.416 33.170 31.823 -0.115 0.000 0.967 110 V HN 0.414 nan 8.190 nan 0.000 0.479 111 D N 5.183 125.199 120.400 -0.640 0.000 2.416 111 D HA 0.078 4.718 4.640 0.000 0.000 0.240 111 D C 1.164 177.160 176.300 -0.507 0.000 1.250 111 D CA -0.234 53.156 54.000 -1.017 0.000 0.967 111 D CB 0.483 40.990 40.800 -0.488 0.000 1.059 111 D HN 0.603 nan 8.370 nan 0.000 0.512 112 I N 0.335 120.646 120.570 -0.432 0.000 2.928 112 I HA -0.021 4.149 4.170 0.000 0.000 0.266 112 I C 1.088 177.194 176.117 -0.019 0.000 1.234 112 I CA 0.260 61.487 61.300 -0.122 0.000 1.483 112 I CB -0.052 37.929 38.000 -0.031 0.000 1.097 112 I HN 0.016 nan 8.210 nan 0.000 0.455 113 N N 1.421 120.148 118.700 0.045 0.000 2.424 113 N HA 0.001 4.741 4.740 0.000 0.000 0.178 113 N C 1.030 176.564 175.510 0.041 0.000 1.060 113 N CA 0.577 53.677 53.050 0.083 0.000 0.901 113 N CB -0.086 38.497 38.487 0.161 0.000 0.979 113 N HN 0.526 nan 8.380 nan 0.000 0.451 114 N N -0.487 118.222 118.700 0.015 0.000 2.397 114 N HA 0.119 4.859 4.740 0.000 0.000 0.190 114 N C 0.815 176.317 175.510 -0.012 0.000 1.099 114 N CA 0.320 53.376 53.050 0.010 0.000 0.876 114 N CB 1.590 40.091 38.487 0.023 0.000 1.143 114 N HN 0.090 nan 8.380 nan 0.000 0.468 115 G N 0.004 108.779 108.800 -0.042 0.000 3.022 115 G HA2 0.463 4.423 3.960 0.000 0.000 0.284 115 G HA3 0.463 4.423 3.960 0.000 0.000 0.284 115 G C -0.766 174.106 174.900 -0.048 0.000 1.375 115 G CA -0.284 44.791 45.100 -0.042 0.000 0.902 115 G HN 0.095 nan 8.290 nan 0.000 0.538 116 S N -1.649 114.027 115.700 -0.040 0.000 2.669 116 S HA 0.849 5.319 4.470 0.000 0.000 0.270 116 S C 0.461 175.032 174.600 -0.049 0.000 1.225 116 S CA 0.358 58.536 58.200 -0.036 0.000 0.991 116 S CB 1.254 64.439 63.200 -0.025 0.000 0.987 116 S HN 2.585 nan 8.310 nan 0.000 0.552 117 G N -0.927 107.848 108.800 -0.041 0.000 2.440 117 G HA2 0.178 4.138 3.960 0.000 0.000 0.684 117 G HA3 0.178 4.138 3.960 0.000 0.000 0.684 117 G C -1.350 173.526 174.900 -0.041 0.000 1.309 117 G CA -0.537 44.537 45.100 -0.043 0.000 0.931 117 G HN 1.325 nan 8.290 nan 0.000 0.612 118 V N 0.910 120.803 119.914 -0.034 0.000 2.394 118 V HA 0.581 4.701 4.120 0.000 0.000 0.282 118 V C 0.532 176.615 176.094 -0.018 0.000 1.031 118 V CA -0.613 61.672 62.300 -0.025 0.000 0.881 118 V CB 1.273 33.084 31.823 -0.021 0.000 0.982 118 V HN 0.991 nan 8.190 nan 0.000 0.451 119 L N 6.624 127.845 121.223 -0.003 0.000 2.290 119 L HA 0.462 4.802 4.340 0.000 0.000 0.284 119 L C -0.071 176.838 176.870 0.065 0.000 1.078 119 L CA 0.303 55.160 54.840 0.029 0.000 0.815 119 L CB 0.451 42.548 42.059 0.063 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.792 125.245 120.400 0.088 0.000 2.323 120 K HA 0.673 4.993 4.320 0.000 0.000 0.259 120 K C -1.626 175.101 176.600 0.213 0.000 0.947 120 K CA -0.746 55.627 56.287 0.144 0.000 0.819 120 K CB 2.511 35.067 32.500 0.093 0.000 1.109 120 K HN 0.446 nan 8.250 nan 0.000 0.429 121 V N 3.633 123.707 119.914 0.266 0.000 2.612 121 V HA 0.204 4.324 4.120 0.000 0.000 0.301 121 V C -1.003 175.196 176.094 0.176 0.000 1.059 121 V CA -0.814 61.618 62.300 0.220 0.000 0.886 121 V CB 1.455 33.392 31.823 0.189 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.122 126.398 119.300 -0.041 0.000 2.585 122 C HA 0.532 4.992 4.460 0.000 0.000 0.406 122 C C 1.135 176.109 174.990 -0.026 0.000 1.312 122 C CA 0.211 59.031 59.018 -0.331 0.000 1.924 122 C CB -0.528 26.920 27.740 -0.486 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.696 121.580 119.950 -0.109 0.000 2.834 123 F HA 0.535 5.062 4.527 0.000 0.000 0.332 123 F C -0.035 175.739 175.800 -0.044 0.000 1.056 123 F CA -0.355 57.605 58.000 -0.065 0.000 1.178 123 F CB -0.015 38.941 39.000 -0.074 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.867 120.961 120.400 -0.511 0.000 2.756 124 D HA 0.536 5.176 4.640 0.000 0.000 0.226 124 D C -1.179 174.954 176.300 -0.280 0.000 1.186 124 D CA -0.235 53.578 54.000 -0.312 0.000 0.845 124 D CB 3.026 43.633 40.800 -0.322 0.000 1.610 124 D HN 0.093 nan 8.370 nan 0.000 0.465 125 I N 1.714 122.158 120.570 -0.211 0.000 2.411 125 I HA 0.338 4.509 4.170 0.000 0.000 0.284 125 I C -0.661 175.317 176.117 -0.231 0.000 1.012 125 I CA -0.866 60.248 61.300 -0.311 0.000 1.119 125 I CB 1.860 39.659 38.000 -0.335 0.000 1.261 125 I HN -0.055 nan 8.210 nan 0.000 0.448 126 V N 4.925 124.701 119.914 -0.230 0.000 2.378 126 V HA 0.356 4.476 4.120 0.000 0.000 0.288 126 V C 0.201 176.205 176.094 -0.150 0.000 1.016 126 V CA -0.427 61.782 62.300 -0.152 0.000 0.840 126 V CB 1.589 33.347 31.823 -0.109 0.000 0.994 126 V HN 0.686 nan 8.190 nan 0.000 0.431 127 T N 3.993 118.474 114.554 -0.121 0.000 2.837 127 T HA 0.577 4.927 4.350 0.000 0.000 0.285 127 T C 0.361 175.021 174.700 -0.067 0.000 0.984 127 T CA -0.344 61.698 62.100 -0.097 0.000 1.049 127 T CB 1.303 70.119 68.868 -0.086 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.492 114.031 114.554 -0.052 0.000 2.942 128 T HA 0.780 5.130 4.350 0.000 0.000 0.289 128 T C 0.373 175.057 174.700 -0.028 0.000 1.044 128 T CA -0.852 61.225 62.100 -0.038 0.000 1.023 128 T CB 1.640 70.489 68.868 -0.032 0.000 1.123 128 T HN 0.568 nan 8.240 nan 0.000 0.512 129 S N -0.137 115.549 115.700 -0.023 0.000 2.667 129 S HA 0.650 5.120 4.470 0.000 0.000 0.292 129 S C 1.625 176.217 174.600 -0.013 0.000 1.108 129 S CA -0.283 57.907 58.200 -0.017 0.000 0.992 129 S CB 0.370 63.561 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.242 108.552 108.800 -0.010 0.000 2.572 130 G HA2 0.099 4.059 3.960 0.000 0.000 0.216 130 G HA3 0.099 4.059 3.960 0.000 0.000 0.216 130 G C 1.157 176.052 174.900 -0.008 0.000 1.133 130 G CA 1.049 46.145 45.100 -0.008 0.000 0.791 130 G HN 0.936 nan 8.290 nan 0.000 0.538 131 T N -3.943 110.605 114.554 -0.010 0.000 2.978 131 T HA 0.525 4.875 4.350 0.000 0.000 0.248 131 T C 0.969 175.660 174.700 -0.014 0.000 1.018 131 T CA 0.948 63.042 62.100 -0.011 0.000 1.026 131 T CB 1.112 69.974 68.868 -0.010 0.000 1.032 131 T HN 0.613 nan 8.240 nan 0.000 0.485 132 G N 0.585 109.374 108.800 -0.018 0.000 2.490 132 G HA2 0.479 4.439 3.960 0.000 0.000 0.308 132 G HA3 0.479 4.439 3.960 0.000 0.000 0.308 132 G C -1.746 173.137 174.900 -0.029 0.000 1.286 132 G CA -0.435 44.651 45.100 -0.023 0.000 0.825 132 G HN 0.227 nan 8.290 nan 0.000 0.479 133 V N 1.312 121.204 119.914 -0.037 0.000 2.508 133 V HA 0.353 4.473 4.120 0.000 0.000 0.281 133 V C 1.694 177.764 176.094 -0.040 0.000 1.041 133 V CA 0.912 63.185 62.300 -0.045 0.000 1.016 133 V CB 0.819 32.608 31.823 -0.057 0.000 0.984 133 V HN 1.112 nan 8.190 nan 0.000 0.478 134 T N 0.027 114.556 114.554 -0.041 0.000 3.042 134 T HA 0.180 4.530 4.350 0.000 0.000 0.245 134 T C 0.630 175.306 174.700 -0.039 0.000 1.029 134 T CA 0.537 62.616 62.100 -0.035 0.000 1.120 134 T CB 0.303 69.153 68.868 -0.031 0.000 0.917 134 T HN 0.835 nan 8.240 nan 0.000 0.467 135 S N -0.181 115.490 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.097 4.470 0.000 0.000 0.269 135 S C -1.368 173.194 174.600 -0.064 0.000 1.153 135 S CA -0.805 57.365 58.200 -0.050 0.000 0.835 135 S CB 1.927 65.099 63.200 -0.046 0.000 1.122 135 S HN 0.215 nan 8.310 nan 0.000 0.462 136 T N 1.643 116.162 114.554 -0.058 0.000 2.881 136 T HA 0.642 4.992 4.350 0.000 0.000 0.290 136 T C -1.241 173.428 174.700 -0.051 0.000 1.000 136 T CA -0.732 61.331 62.100 -0.062 0.000 0.978 136 T CB 1.617 70.453 68.868 -0.053 0.000 0.997 136 T HN 0.754 nan 8.240 nan 0.000 0.443 137 K N 3.733 124.096 120.400 -0.062 0.000 2.507 137 K HA 0.515 4.835 4.320 0.000 0.000 0.252 137 K C -2.809 173.768 176.600 -0.038 0.000 0.943 137 K CA -2.252 54.007 56.287 -0.046 0.000 0.808 137 K CB 1.818 34.287 32.500 -0.052 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.160 nan 4.420 nan 0.000 0.276 138 P C -0.240 177.064 177.300 0.007 0.000 1.244 138 P CA -0.569 62.538 63.100 0.011 0.000 0.801 138 P CB 0.770 32.486 31.700 0.026 0.000 1.006 139 I N 1.452 122.036 120.570 0.024 0.000 2.575 139 I HA 0.060 4.230 4.170 0.000 0.000 0.285 139 I C 0.765 176.898 176.117 0.026 0.000 1.085 139 I CA -0.527 60.789 61.300 0.027 0.000 1.403 139 I CB 0.866 38.889 38.000 0.038 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.755 126.680 119.914 0.018 0.000 2.673 140 V HA -0.057 4.063 4.120 0.000 0.000 0.303 140 V C 0.559 176.657 176.094 0.008 0.000 1.046 140 V CA -0.205 62.100 62.300 0.009 0.000 1.126 140 V CB 0.109 31.937 31.823 0.008 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.816 122.613 119.800 -0.005 0.000 2.390 141 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 141 Q C -0.246 175.746 176.000 -0.012 0.000 0.996 141 Q CA -0.231 55.565 55.803 -0.012 0.000 0.899 141 Q CB 1.045 29.765 28.738 -0.029 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.607 116.157 114.554 -0.007 0.000 2.817 142 T HA 0.251 4.601 4.350 0.000 0.000 0.293 142 T C 0.043 174.735 174.700 -0.013 0.000 0.964 142 T CA -0.331 61.764 62.100 -0.007 0.000 1.085 142 T CB 0.853 69.721 68.868 -0.000 0.000 0.921 142 T HN 0.288 nan 8.240 nan 0.000 0.502 143 S N 2.851 118.543 115.700 -0.013 0.000 2.520 143 S HA 0.364 4.834 4.470 0.000 0.000 0.324 143 S C 0.161 174.754 174.600 -0.011 0.000 1.069 143 S CA -0.756 57.435 58.200 -0.015 0.000 1.121 143 S CB 0.715 63.906 63.200 -0.016 0.000 0.971 143 S HN 0.669 nan 8.310 nan 0.000 0.463 144 T N 5.263 119.809 114.554 -0.012 0.000 2.738 144 T HA 0.496 4.846 4.350 0.000 0.000 0.298 144 T C -0.207 174.488 174.700 -0.008 0.000 0.962 144 T CA -0.308 61.787 62.100 -0.008 0.000 0.972 144 T CB -0.102 68.762 68.868 -0.007 0.000 0.928 144 T HN 0.363 nan 8.240 nan 0.000 0.474 145 L N 2.261 123.480 121.223 -0.006 0.000 2.341 145 L HA 0.524 4.864 4.340 0.000 0.000 0.267 145 L C 1.112 177.980 176.870 -0.003 0.000 1.009 145 L CA -0.991 53.846 54.840 -0.005 0.000 0.819 145 L CB 1.774 43.829 42.059 -0.007 0.000 1.323 145 L HN 0.386 nan 8.230 nan 0.000 0.425 146 D N -0.014 120.384 120.400 -0.003 0.000 2.202 146 D HA -0.013 4.627 4.640 0.000 0.000 0.214 146 D C 0.260 176.558 176.300 -0.003 0.000 0.967 146 D CA 0.955 54.954 54.000 -0.001 0.000 0.871 146 D CB 0.697 41.497 40.800 0.000 0.000 1.020 146 D HN 0.340 nan 8.370 nan 0.000 0.474 147 S N -0.763 114.935 115.700 -0.003 0.000 2.575 147 S HA 0.601 5.071 4.470 0.000 0.000 0.278 147 S C -1.183 173.413 174.600 -0.006 0.000 1.139 147 S CA -0.756 57.442 58.200 -0.005 0.000 0.954 147 S CB 0.523 63.721 63.200 -0.004 0.000 1.054 147 S HN 0.109 nan 8.310 nan 0.000 0.483 148 I N 3.050 123.615 120.570 -0.007 0.000 2.433 148 I HA 0.444 4.614 4.170 0.000 0.000 0.292 148 I C -0.116 175.995 176.117 -0.009 0.000 1.001 148 I CA -0.615 60.680 61.300 -0.008 0.000 1.119 148 I CB 2.169 40.164 38.000 -0.009 0.000 1.289 148 I HN 0.546 nan 8.210 nan 0.000 0.438 149 S N 5.714 121.408 115.700 -0.009 0.000 2.474 149 S HA 0.691 5.162 4.470 0.000 0.000 0.321 149 S C -1.013 173.581 174.600 -0.010 0.000 1.080 149 S CA -0.457 57.737 58.200 -0.010 0.000 1.106 149 S CB 1.119 64.313 63.200 -0.009 0.000 0.984 149 S HN 0.434 nan 8.310 nan 0.000 0.464 150 V N 5.326 125.233 119.914 -0.012 0.000 3.007 150 V HA 0.529 4.650 4.120 0.000 0.000 0.311 150 V C -0.221 175.866 176.094 -0.012 0.000 1.120 150 V CA -0.696 61.597 62.300 -0.011 0.000 0.980 150 V CB 2.364 34.181 31.823 -0.011 0.000 1.033 150 V HN 0.974 nan 8.190 nan 0.000 0.429 151 N N 1.831 120.524 118.700 -0.011 0.000 2.245 151 N HA 0.169 4.909 4.740 0.000 0.000 0.185 151 N C -0.257 175.246 175.510 -0.012 0.000 1.036 151 N CA 0.791 53.834 53.050 -0.012 0.000 0.857 151 N CB 0.260 38.741 38.487 -0.011 0.000 1.015 151 N HN 0.724 nan 8.380 nan 0.000 0.436 152 D N -0.049 120.345 120.400 -0.011 0.000 2.671 152 D HA 0.337 4.977 4.640 0.000 0.000 0.232 152 D C -0.714 175.580 176.300 -0.010 0.000 1.114 152 D CA -0.304 53.690 54.000 -0.011 0.000 0.858 152 D CB 2.979 43.773 40.800 -0.010 0.000 1.544 152 D HN -0.045 nan 8.370 nan 0.000 0.471 153 M N 0.705 120.299 119.600 -0.010 0.000 2.433 153 M HA 0.330 4.810 4.480 0.000 0.000 0.290 153 M C -1.755 174.540 176.300 -0.009 0.000 1.173 153 M CA -0.246 55.048 55.300 -0.010 0.000 0.905 153 M CB 2.416 35.010 32.600 -0.010 0.000 1.692 153 M HN 0.155 nan 8.290 nan 0.000 0.462 154 T N 3.421 117.970 114.554 -0.009 0.000 2.792 154 T HA 0.604 4.954 4.350 0.000 0.000 0.280 154 T C -1.024 173.671 174.700 -0.008 0.000 0.990 154 T CA -0.533 61.562 62.100 -0.008 0.000 0.960 154 T CB 1.484 70.347 68.868 -0.008 0.000 0.939 154 T HN 0.457 nan 8.240 nan 0.000 0.439 155 V N 3.372 123.282 119.914 -0.007 0.000 2.384 155 V HA 0.328 4.448 4.120 0.000 0.000 0.287 155 V C 1.201 177.291 176.094 -0.006 0.000 1.020 155 V CA -0.505 61.791 62.300 -0.007 0.000 0.850 155 V CB 1.579 33.398 31.823 -0.006 0.000 0.987 155 V HN 1.083 nan 8.190 nan 0.000 0.436 156 S N 2.961 118.657 115.700 -0.007 0.000 2.470 156 S HA 0.145 4.615 4.470 0.000 0.000 0.222 156 S C 1.220 175.817 174.600 -0.005 0.000 1.024 156 S CA 0.502 58.698 58.200 -0.007 0.000 0.931 156 S CB 0.338 63.533 63.200 -0.008 0.000 0.791 156 S HN 0.821 nan 8.310 nan 0.000 0.513 157 G N 0.968 109.765 108.800 -0.005 0.000 3.223 157 G HA2 0.619 4.579 3.960 0.000 0.000 0.198 157 G HA3 0.619 4.579 3.960 0.000 0.000 0.198 157 G C -0.431 174.467 174.900 -0.003 0.000 1.980 157 G CA -0.178 44.920 45.100 -0.004 0.000 0.828 157 G HN 0.457 nan 8.290 nan 0.000 0.680 158 S N -1.115 114.584 115.700 -0.002 0.000 2.588 158 S HA 0.572 5.042 4.470 0.000 0.000 0.275 158 S C -1.125 173.474 174.600 -0.001 0.000 1.130 158 S CA -0.386 57.813 58.200 -0.001 0.000 0.855 158 S CB 1.862 65.062 63.200 0.000 0.000 1.116 158 S HN 0.379 nan 8.310 nan 0.000 0.472 159 I N 1.880 122.449 120.570 -0.001 0.000 2.354 159 I HA 0.329 4.499 4.170 0.000 0.000 0.292 159 I C -0.666 175.451 176.117 -0.001 0.000 0.989 159 I CA -0.456 60.843 61.300 -0.002 0.000 1.188 159 I CB 1.382 39.380 38.000 -0.003 0.000 1.342 159 I HN 0.545 nan 8.210 nan 0.000 0.457 160 D N 6.610 127.010 120.400 -0.000 0.000 2.329 160 D HA 0.430 5.070 4.640 0.000 0.000 0.232 160 D C -0.568 175.731 176.300 -0.001 0.000 1.088 160 D CA -0.367 53.633 54.000 0.001 0.000 0.835 160 D CB 1.157 41.959 40.800 0.002 0.000 1.078 160 D HN 0.309 nan 8.370 nan 0.000 0.495 161 V N 1.803 121.716 119.914 -0.002 0.000 2.850 161 V HA 0.777 4.897 4.120 0.000 0.000 0.315 161 V C -2.377 173.714 176.094 -0.005 0.000 1.064 161 V CA -2.089 60.208 62.300 -0.005 0.000 0.979 161 V CB 1.080 32.898 31.823 -0.008 0.000 1.039 161 V HN 0.422 nan 8.190 nan 0.000 0.452 162 P HA 0.385 nan 4.420 nan 0.000 0.268 162 P C -0.925 176.369 177.300 -0.010 0.000 1.205 162 P CA -0.011 63.084 63.100 -0.008 0.000 0.771 162 P CB 0.777 32.469 31.700 -0.013 0.000 0.858 163 V N 3.510 123.426 119.914 0.002 0.000 2.588 163 V HA 0.370 4.490 4.120 0.000 0.000 0.304 163 V C -0.153 175.963 176.094 0.037 0.000 1.042 163 V CA -0.539 61.769 62.300 0.014 0.000 0.877 163 V CB 1.679 33.517 31.823 0.024 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 1.998 121.833 119.800 0.058 0.000 2.375 164 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 164 Q C -0.658 175.543 176.000 0.336 0.000 1.074 164 Q CA -0.618 55.279 55.803 0.157 0.000 0.808 164 Q CB 2.936 31.725 28.738 0.085 0.000 1.327 164 Q HN 0.950 nan 8.270 nan 0.000 0.441 165 T N -0.587 114.152 114.554 0.307 0.000 2.908 165 T HA 0.794 5.144 4.350 0.000 0.000 0.290 165 T C -1.024 173.698 174.700 0.037 0.000 1.034 165 T CA -0.823 61.398 62.100 0.201 0.000 1.010 165 T CB 1.537 70.460 68.868 0.093 0.000 1.068 165 T HN 0.392 nan 8.240 nan 0.000 0.481 166 L N 1.151 122.236 121.223 -0.231 0.000 2.526 166 L HA 0.659 4.999 4.340 0.000 0.000 0.263 166 L C -0.951 175.781 176.870 -0.229 0.000 0.943 166 L CA -0.138 54.477 54.840 -0.375 0.000 0.859 166 L CB 2.482 43.953 42.059 -0.980 0.000 1.313 166 L HN 0.932 nan 8.230 nan 0.000 0.406 167 T N 4.066 118.550 114.554 -0.117 0.000 2.771 167 T HA 0.680 5.030 4.350 0.000 0.000 0.281 167 T C -0.791 173.892 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.711 62.100 -0.044 0.000 0.978 167 T CB 1.368 70.229 68.868 -0.012 0.000 0.930 167 T HN 0.361 nan 8.240 nan 0.000 0.447 168 V N 3.802 123.721 119.914 0.008 0.000 2.409 168 V HA 0.335 4.455 4.120 0.000 0.000 0.291 168 V C 0.027 176.168 176.094 0.078 0.000 1.020 168 V CA -0.896 61.429 62.300 0.041 0.000 0.848 168 V CB 1.728 33.581 31.823 0.050 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.521 123.764 120.200 0.072 0.000 1.924 169 E HA 0.312 4.662 4.350 0.000 0.000 0.261 169 E C 1.117 177.772 176.600 0.090 0.000 1.088 169 E CA -0.091 56.354 56.400 0.075 0.000 0.909 169 E CB 1.323 31.055 29.700 0.053 0.000 1.112 169 E HN 0.785 nan 8.360 nan 0.000 0.425 170 A N 2.422 125.307 122.820 0.108 0.000 2.076 170 A HA 0.117 4.437 4.320 0.000 0.000 0.220 170 A C 1.161 178.804 177.584 0.099 0.000 1.160 170 A CA 1.228 53.337 52.037 0.121 0.000 0.653 170 A CB -0.247 18.838 19.000 0.141 0.000 0.801 170 A HN 0.682 nan 8.150 nan 0.000 0.455 171 G N -2.070 106.767 108.800 0.061 0.000 2.570 171 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 171 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 171 G C -0.073 174.807 174.900 -0.033 0.000 1.257 171 G CA -0.202 44.913 45.100 0.025 0.000 0.846 171 G HN 0.798 nan 8.290 nan 0.000 0.627 172 N N -0.835 117.822 118.700 -0.071 0.000 2.753 172 N HA -0.234 4.506 4.740 0.000 0.000 0.251 172 N C 1.661 177.088 175.510 -0.139 0.000 1.097 172 N CA 2.712 55.676 53.050 -0.144 0.000 0.786 172 N CB -1.094 37.244 38.487 -0.247 0.000 1.137 172 N HN 2.680 nan 8.380 nan 0.000 0.566 173 G N -0.568 108.189 108.800 -0.072 0.000 2.195 173 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 173 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 173 G C -0.057 174.839 174.900 -0.007 0.000 0.984 173 G CA 0.337 45.412 45.100 -0.041 0.000 0.633 173 G HN 0.413 nan 8.290 nan 0.000 0.525 174 L N 1.290 122.505 121.223 -0.013 0.000 2.367 174 L HA 0.694 5.034 4.340 0.000 0.000 0.275 174 L C 0.259 177.206 176.870 0.128 0.000 1.129 174 L CA -0.008 54.865 54.840 0.054 0.000 0.839 174 L CB 1.294 43.379 42.059 0.043 0.000 1.133 174 L HN 0.364 nan 8.230 nan 0.000 0.453 175 Q N 4.875 124.798 119.800 0.204 0.000 2.353 175 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 175 Q C -1.917 174.264 176.000 0.301 0.000 1.045 175 Q CA -0.742 55.196 55.803 0.225 0.000 0.811 175 Q CB 1.570 30.441 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.710 124.068 121.223 0.226 0.000 2.341 176 L HA 0.489 4.829 4.340 0.000 0.000 0.278 176 L C -0.501 176.440 176.870 0.118 0.000 1.005 176 L CA -0.870 54.072 54.840 0.171 0.000 0.818 176 L CB 1.912 44.047 42.059 0.125 0.000 1.259 176 L HN 0.538 nan 8.230 nan 0.000 0.418 177 Q N 4.064 123.935 119.800 0.119 0.000 2.381 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 177 Q C -1.600 174.412 176.000 0.021 0.000 1.030 177 Q CA -0.728 55.131 55.803 0.093 0.000 0.772 177 Q CB 1.626 30.490 28.738 0.210 0.000 1.232 177 Q HN 0.522 nan 8.270 nan 0.000 0.476 178 L N 2.592 123.790 121.223 -0.041 0.000 2.295 178 L HA 0.537 4.877 4.340 0.000 0.000 0.285 178 L C 0.175 177.102 176.870 0.095 0.000 1.035 178 L CA -0.153 54.684 54.840 -0.006 0.000 0.806 178 L CB 1.897 43.910 42.059 -0.076 0.000 1.214 178 L HN 0.380 nan 8.230 nan 0.000 0.426 179 T N 2.685 117.325 114.554 0.143 0.000 2.815 179 T HA 0.372 4.722 4.350 0.000 0.000 0.289 179 T C -0.523 174.256 174.700 0.131 0.000 1.000 179 T CA -0.731 61.466 62.100 0.161 0.000 0.958 179 T CB 1.153 70.064 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.294 123.780 120.400 0.144 0.000 2.274 180 K HA 0.486 4.806 4.320 0.000 0.000 0.262 180 K C -0.834 175.725 176.600 -0.068 0.000 0.961 180 K CA -0.755 55.490 56.287 -0.070 0.000 0.833 180 K CB 0.770 33.036 32.500 -0.391 0.000 1.102 180 K HN 0.422 nan 8.250 nan 0.000 0.436 181 K N 2.883 123.243 120.400 -0.066 0.000 2.324 181 K HA 0.170 4.490 4.320 0.000 0.000 0.253 181 K C -0.249 176.327 176.600 -0.040 0.000 0.932 181 K CA -0.863 55.400 56.287 -0.040 0.000 0.799 181 K CB 1.436 33.925 32.500 -0.019 0.000 1.154 181 K HN 0.805 nan 8.250 nan 0.000 0.425 182 N N 1.723 120.402 118.700 -0.035 0.000 2.753 182 N HA -0.272 4.468 4.740 0.000 0.000 0.251 182 N C -0.289 175.194 175.510 -0.046 0.000 1.097 182 N CA 1.389 54.420 53.050 -0.031 0.000 0.786 182 N CB -1.139 37.338 38.487 -0.017 0.000 1.137 182 N HN 0.971 nan 8.380 nan 0.000 0.566 183 N N -1.903 116.751 118.700 -0.077 0.000 2.800 183 N HA -0.238 4.502 4.740 0.000 0.000 0.250 183 N C 0.028 175.488 175.510 -0.083 0.000 1.078 183 N CA 1.842 54.828 53.050 -0.107 0.000 0.804 183 N CB -1.037 37.402 38.487 -0.079 0.000 1.135 183 N HN 0.752 nan 8.380 nan 0.000 0.565 184 D N -1.453 118.916 120.400 -0.052 0.000 2.954 184 D HA 0.185 4.825 4.640 0.000 0.000 0.266 184 D C -0.225 176.106 176.300 0.052 0.000 1.277 184 D CA -0.019 53.989 54.000 0.015 0.000 1.130 184 D CB -0.076 40.741 40.800 0.029 0.000 1.440 184 D HN 0.134 nan 8.370 nan 0.000 0.427 185 L N 2.550 123.805 121.223 0.054 0.000 2.361 185 L HA 0.467 4.807 4.340 0.000 0.000 0.278 185 L C -1.044 175.717 176.870 -0.182 0.000 1.113 185 L CA -0.157 54.674 54.840 -0.014 0.000 0.849 185 L CB 1.125 43.207 42.059 0.038 0.000 1.155 185 L HN -0.079 nan 8.230 nan 0.000 0.452 186 V N 6.885 126.564 119.914 -0.392 0.000 2.495 186 V HA 0.483 4.603 4.120 0.000 0.000 0.298 186 V C 0.031 175.899 176.094 -0.377 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.454 0.000 0.871 186 V CB 1.711 33.019 31.823 -0.860 0.000 0.988 186 V HN 0.592 nan 8.190 nan 0.000 0.432 187 I N 4.482 124.939 120.570 -0.188 0.000 2.389 187 I HA 0.438 4.608 4.170 0.000 0.000 0.288 187 I C -0.616 175.441 176.117 -0.100 0.000 0.999 187 I CA -0.754 60.463 61.300 -0.137 0.000 1.129 187 I CB 2.024 39.965 38.000 -0.098 0.000 1.288 187 I HN 0.285 nan 8.210 nan 0.000 0.444 188 V N 7.162 126.996 119.914 -0.133 0.000 2.394 188 V HA 0.422 4.542 4.120 0.000 0.000 0.282 188 V C 0.105 175.982 176.094 -0.362 0.000 1.031 188 V CA -0.599 61.578 62.300 -0.205 0.000 0.881 188 V CB 1.415 33.105 31.823 -0.223 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.045 124.375 120.500 -0.282 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.277 174.787 176.300 -0.393 0.000 0.956 189 R CA -0.398 55.516 56.100 -0.309 0.000 0.836 189 R CB 1.353 31.628 30.300 -0.042 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.121 122.892 119.950 -0.298 0.000 2.396 190 F HA 0.411 4.938 4.527 0.000 0.000 0.343 190 F C 0.201 175.648 175.800 -0.588 0.000 1.104 190 F CA 0.015 57.890 58.000 -0.209 0.000 1.161 190 F CB 0.467 39.480 39.000 0.022 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.238 119.897 119.950 0.309 0.000 2.726 191 F HA 0.756 5.283 4.527 0.000 0.000 0.324 191 F C 0.626 176.517 175.800 0.152 0.000 1.140 191 F CA -0.680 57.433 58.000 0.189 0.000 0.964 191 F CB 1.085 40.159 39.000 0.122 0.000 1.399 191 F HN 0.719 nan 8.300 nan 0.000 0.491 192 G N 0.571 109.571 108.800 0.332 0.000 2.632 192 G HA2 0.127 4.087 3.960 0.000 0.000 0.224 192 G HA3 0.127 4.087 3.960 0.000 0.000 0.224 192 G C -1.181 173.794 174.900 0.125 0.000 1.341 192 G CA -0.457 44.750 45.100 0.179 0.000 0.880 192 G HN 0.946 nan 8.290 nan 0.000 0.566 193 S N -1.176 114.558 115.700 0.057 0.000 2.614 193 S HA 0.588 5.058 4.470 0.000 0.000 0.275 193 S C -0.178 174.389 174.600 -0.054 0.000 1.161 193 S CA -0.286 57.927 58.200 0.021 0.000 0.969 193 S CB 2.007 65.219 63.200 0.019 0.000 1.059 193 S HN 1.212 nan 8.310 nan 0.000 0.482 194 V N 3.351 123.201 119.914 -0.106 0.000 2.567 194 V HA 0.838 4.958 4.120 0.000 0.000 0.289 194 V C 0.226 176.159 176.094 -0.268 0.000 1.049 194 V CA -0.309 61.839 62.300 -0.254 0.000 0.969 194 V CB 1.347 32.886 31.823 -0.474 0.000 0.995 194 V HN 1.029 nan 8.190 nan 0.000 0.471 195 S N 2.017 117.537 115.700 -0.300 0.000 2.570 195 S HA 0.513 4.983 4.470 0.000 0.000 0.270 195 S C -0.531 173.890 174.600 -0.297 0.000 1.149 195 S CA -0.850 57.189 58.200 -0.269 0.000 0.837 195 S CB 1.163 64.253 63.200 -0.183 0.000 1.124 195 S HN 0.880 nan 8.310 nan 0.000 0.465 196 N N -0.535 118.001 118.700 -0.275 0.000 2.696 196 N HA -0.181 4.559 4.740 0.000 0.000 0.256 196 N C -1.088 174.214 175.510 -0.347 0.000 1.031 196 N CA 0.903 53.790 53.050 -0.272 0.000 0.730 196 N CB -1.378 36.982 38.487 -0.211 0.000 0.894 196 N HN 0.757 nan 8.380 nan 0.000 0.544 197 I N -0.129 120.184 120.570 -0.430 0.000 2.894 197 I HA 0.359 4.529 4.170 0.000 0.000 0.302 197 I C -1.069 174.793 176.117 -0.424 0.000 1.188 197 I CA -0.446 60.549 61.300 -0.510 0.000 1.014 197 I CB 2.038 39.563 38.000 -0.792 0.000 1.242 197 I HN 0.116 nan 8.210 nan 0.000 0.430 198 Q N 4.455 124.043 119.800 -0.354 0.000 2.387 198 Q HA 0.472 4.812 4.340 0.000 0.000 0.273 198 Q C -1.097 175.024 176.000 0.202 0.000 1.089 198 Q CA -1.180 54.528 55.803 -0.158 0.000 0.824 198 Q CB 2.047 30.515 28.738 -0.451 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.168 120.387 120.400 0.258 0.000 2.484 199 K HA 0.231 4.551 4.320 0.000 0.000 0.280 199 K C 0.626 177.156 176.600 -0.117 0.000 1.013 199 K CA 0.692 57.060 56.287 0.136 0.000 1.029 199 K CB 0.055 32.684 32.500 0.215 0.000 0.902 199 K HN 0.835 nan 8.250 nan 0.000 0.481 200 G N 2.219 110.455 108.800 -0.941 0.000 2.199 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 200 G C -0.676 173.914 174.900 -0.517 0.000 0.982 200 G CA -0.005 44.401 45.100 -1.157 0.000 0.632 200 G HN 0.682 nan 8.290 nan 0.000 0.529 201 W N 1.173 122.260 121.300 -0.355 0.000 2.316 201 W HA 0.618 5.278 4.660 0.000 0.000 0.321 201 W C 0.629 177.057 176.519 -0.153 0.000 1.203 201 W CA -0.762 56.473 57.345 -0.184 0.000 1.214 201 W CB 0.404 29.793 29.460 -0.120 0.000 1.169 201 W HN 0.252 nan 8.180 nan 0.000 0.561 202 N N 2.672 121.408 118.700 0.061 0.000 2.513 202 N HA 0.097 4.837 4.740 0.000 0.000 0.268 202 N C 0.016 175.596 175.510 0.117 0.000 1.180 202 N CA -0.370 52.704 53.050 0.040 0.000 0.948 202 N CB 0.419 38.931 38.487 0.042 0.000 1.083 202 N HN 0.128 nan 8.380 nan 0.000 0.455 203 M N 1.995 121.645 119.600 0.083 0.000 2.238 203 M HA 0.020 4.500 4.480 0.000 0.000 0.347 203 M C 1.409 177.784 176.300 0.123 0.000 1.173 203 M CA 0.127 55.474 55.300 0.080 0.000 1.147 203 M CB 0.664 33.308 32.600 0.074 0.000 1.547 203 M HN 0.723 nan 8.290 nan 0.000 0.455 204 S N 0.706 116.458 115.700 0.086 0.000 2.603 204 S HA 0.080 4.550 4.470 0.000 0.000 0.229 204 S C 0.904 175.569 174.600 0.108 0.000 0.972 204 S CA 0.307 58.565 58.200 0.097 0.000 0.935 204 S CB -0.385 62.840 63.200 0.041 0.000 0.769 204 S HN 0.842 nan 8.310 nan 0.000 0.536 205 G N 0.746 109.623 108.800 0.129 0.000 2.940 205 G HA2 0.496 4.456 3.960 0.000 0.000 0.164 205 G HA3 0.496 4.456 3.960 0.000 0.000 0.164 205 G C -0.636 174.387 174.900 0.204 0.000 1.326 205 G CA -0.588 44.588 45.100 0.127 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.979 115.637 114.554 0.172 0.000 2.916 206 T HA 0.177 4.527 4.350 0.000 0.000 0.303 206 T C -0.665 174.248 174.700 0.354 0.000 1.025 206 T CA 0.178 62.397 62.100 0.199 0.000 1.142 206 T CB 0.512 69.451 68.868 0.117 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.952 123.276 121.300 0.040 0.000 2.215 207 W HA 0.415 5.076 4.660 0.000 0.000 0.342 207 W C -0.148 176.403 176.519 0.052 0.000 1.237 207 W CA -1.310 56.065 57.345 0.049 0.000 1.283 207 W CB 0.073 29.561 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.654 123.716 119.914 0.246 0.000 2.585 208 V HA -0.098 4.022 4.120 0.000 0.000 0.296 208 V C 0.219 176.440 176.094 0.212 0.000 1.035 208 V CA -0.299 62.106 62.300 0.175 0.000 1.084 208 V CB -0.267 31.644 31.823 0.147 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.351 123.859 120.400 0.180 0.000 2.472 209 D HA 0.031 4.671 4.640 0.000 0.000 0.237 209 D C 1.214 177.667 176.300 0.255 0.000 1.141 209 D CA 0.085 54.207 54.000 0.203 0.000 0.875 209 D CB 0.430 41.343 40.800 0.189 0.000 1.192 209 D HN 0.474 nan 8.370 nan 0.000 0.450 210 R N 2.570 123.191 120.500 0.202 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.905 175.501 176.300 0.176 0.000 1.143 210 R CA 1.584 57.788 56.100 0.173 0.000 0.957 210 R CB -0.791 29.586 30.300 0.127 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.104 nan 4.420 nan 0.000 0.225 211 P C 0.210 177.495 177.300 -0.025 0.000 1.148 211 P CA 1.247 64.392 63.100 0.075 0.000 0.779 211 P CB 0.052 31.787 31.700 0.057 0.000 0.780 212 F N -1.498 118.520 119.950 0.113 0.000 2.678 212 F HA 0.200 4.727 4.527 0.000 0.000 0.305 212 F C 1.198 177.129 175.800 0.218 0.000 1.090 212 F CA -0.404 57.689 58.000 0.156 0.000 1.272 212 F CB 0.136 39.226 39.000 0.150 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.741 123.416 120.500 0.292 0.000 2.442 213 R HA 0.144 4.484 4.340 0.000 0.000 0.291 213 R C -2.343 174.067 176.300 0.184 0.000 1.069 213 R CA -1.456 54.766 56.100 0.203 0.000 1.022 213 R CB -0.179 30.211 30.300 0.150 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.081 nan 4.420 nan 0.000 0.276 214 P C -0.298 177.050 177.300 0.081 0.000 1.252 214 P CA -0.224 62.958 63.100 0.135 0.000 0.802 214 P CB 1.139 32.838 31.700 -0.001 0.000 1.035 215 A N 1.195 124.068 122.820 0.088 0.000 1.968 215 A HA 0.292 4.612 4.320 0.000 0.000 0.217 215 A C 1.184 178.792 177.584 0.040 0.000 1.169 215 A CA 1.537 53.610 52.037 0.060 0.000 0.638 215 A CB -0.789 18.247 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.396 121.445 122.820 0.036 0.000 2.454 216 A HA 0.582 4.902 4.320 0.000 0.000 0.302 216 A C -0.172 177.404 177.584 -0.014 0.000 1.079 216 A CA -0.319 51.727 52.037 0.015 0.000 0.731 216 A CB 0.811 19.825 19.000 0.024 0.000 1.299 216 A HN 0.896 nan 8.150 nan 0.000 0.413 217 V N 1.859 121.760 119.914 -0.022 0.000 2.644 217 V HA 0.144 4.264 4.120 0.000 0.000 0.305 217 V C -0.591 175.467 176.094 -0.059 0.000 1.053 217 V CA 0.714 62.990 62.300 -0.041 0.000 1.186 217 V CB 0.519 32.333 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.991 124.725 119.800 -0.111 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.614 175.356 176.000 -0.050 0.000 1.007 218 Q CA -0.229 55.497 55.803 -0.128 0.000 0.810 218 Q CB 1.899 30.436 28.738 -0.336 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.395 119.088 115.700 -0.010 0.000 2.430 219 S HA 0.496 4.966 4.470 0.000 0.000 0.289 219 S C 0.052 174.682 174.600 0.049 0.000 1.143 219 S CA -0.511 57.730 58.200 0.067 0.000 1.067 219 S CB 0.286 63.428 63.200 -0.096 0.000 0.964 219 S HN 0.353 nan 8.310 nan 0.000 0.485 220 L N 3.747 125.065 121.223 0.160 0.000 2.298 220 L HA 0.485 4.825 4.340 0.000 0.000 0.284 220 L C -0.403 176.559 176.870 0.153 0.000 1.013 220 L CA -0.976 53.965 54.840 0.168 0.000 0.824 220 L CB 1.335 43.547 42.059 0.254 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.415 122.332 119.914 0.005 0.000 2.555 221 V HA 0.547 4.667 4.120 0.000 0.000 0.286 221 V C 0.826 176.751 176.094 -0.282 0.000 1.044 221 V CA -0.082 62.109 62.300 -0.181 0.000 1.026 221 V CB 1.042 32.766 31.823 -0.165 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.488 110.700 108.800 -0.980 0.000 2.630 222 G HA2 0.588 4.548 3.960 0.000 0.000 0.296 222 G HA3 0.588 4.548 3.960 0.000 0.000 0.296 222 G C -1.487 172.814 174.900 -0.998 0.000 1.285 222 G CA -0.466 43.858 45.100 -1.292 0.000 0.958 222 G HN 0.744 nan 8.290 nan 0.000 0.479 223 H N -0.288 118.464 119.070 -0.530 0.000 2.768 223 H HA 0.484 5.040 4.556 0.000 0.000 0.371 223 H C -1.236 174.044 175.328 -0.081 0.000 1.151 223 H CA -0.624 55.273 56.048 -0.251 0.000 1.165 223 H CB 1.954 31.656 29.762 -0.101 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.225 121.887 119.950 -0.480 0.000 2.390 224 F HA 0.323 4.850 4.527 0.000 0.000 0.361 224 F C 0.972 176.545 175.800 -0.379 0.000 1.124 224 F CA -0.410 57.429 58.000 -0.268 0.000 1.149 224 F CB 0.746 39.661 39.000 -0.142 0.000 1.160 224 F HN 0.533 nan 8.300 nan 0.000 0.501 225 A N 2.872 125.756 122.820 0.107 0.000 2.566 225 A HA 0.390 4.710 4.320 0.000 0.000 0.245 225 A C 1.375 179.036 177.584 0.129 0.000 1.056 225 A CA 0.623 52.754 52.037 0.157 0.000 0.757 225 A CB -0.790 18.306 19.000 0.160 0.000 0.979 225 A HN 1.610 nan 8.150 nan 0.000 0.508 226 G N 2.283 111.183 108.800 0.166 0.000 2.155 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 226 G C 0.314 175.283 174.900 0.115 0.000 0.983 226 G CA 0.826 46.004 45.100 0.129 0.000 0.676 226 G HN 0.991 nan 8.290 nan 0.000 0.528 227 R N -1.103 119.473 120.500 0.126 0.000 2.930 227 R HA 0.536 4.876 4.340 0.000 0.000 0.257 227 R C -0.474 175.950 176.300 0.207 0.000 1.107 227 R CA -0.900 55.262 56.100 0.104 0.000 0.999 227 R CB 0.790 31.120 30.300 0.051 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.749 121.256 120.400 0.179 0.000 2.368 228 D HA 0.030 4.670 4.640 0.000 0.000 0.218 228 D C -0.113 176.320 176.300 0.221 0.000 1.112 228 D CA 0.452 54.586 54.000 0.222 0.000 0.834 228 D CB 0.509 41.388 40.800 0.130 0.000 0.953 228 D HN 0.501 nan 8.370 nan 0.000 0.505 229 T N -1.503 113.173 114.554 0.203 0.000 2.928 229 T HA 0.658 5.008 4.350 0.000 0.000 0.284 229 T C 0.370 175.255 174.700 0.308 0.000 1.008 229 T CA -0.671 61.587 62.100 0.264 0.000 1.057 229 T CB 2.141 71.171 68.868 0.270 0.000 1.018 229 T HN -0.040 nan 8.240 nan 0.000 0.493 230 S N 0.914 116.780 115.700 0.277 0.000 2.704 230 S HA 0.921 5.391 4.470 0.000 0.000 0.296 230 S C -0.998 173.644 174.600 0.070 0.000 1.138 230 S CA -1.065 57.163 58.200 0.047 0.000 0.875 230 S CB 1.386 64.590 63.200 0.006 0.000 1.151 230 S HN 1.149 nan 8.310 nan 0.000 0.500 231 F N -1.760 118.002 119.950 -0.314 0.000 2.715 231 F HA 0.816 5.343 4.527 0.000 0.000 0.318 231 F C -0.859 174.747 175.800 -0.322 0.000 1.141 231 F CA -0.951 56.814 58.000 -0.391 0.000 0.950 231 F CB 1.234 39.812 39.000 -0.704 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.546 119.417 119.070 -0.331 0.000 3.012 232 H HA 0.727 5.283 4.556 0.000 0.000 0.367 232 H C -1.973 173.293 175.328 -0.103 0.000 1.211 232 H CA -1.005 54.888 56.048 -0.259 0.000 1.139 232 H CB 2.231 31.889 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.130 120.470 120.570 0.050 0.000 2.740 233 I HA 0.497 4.667 4.170 0.000 0.000 0.303 233 I C -1.215 175.037 176.117 0.225 0.000 1.044 233 I CA -0.818 60.537 61.300 0.091 0.000 1.064 233 I CB 2.295 40.430 38.000 0.225 0.000 1.249 233 I HN 0.296 nan 8.210 nan 0.000 0.433 234 D N 5.245 125.770 120.400 0.208 0.000 2.303 234 D HA 0.511 5.151 4.640 0.000 0.000 0.236 234 D C -0.479 175.855 176.300 0.057 0.000 1.068 234 D CA 0.072 54.178 54.000 0.178 0.000 0.830 234 D CB 2.062 43.017 40.800 0.258 0.000 1.109 234 D HN 0.495 nan 8.370 nan 0.000 0.496 235 I N 3.106 123.662 120.570 -0.022 0.000 2.291 235 I HA 0.130 4.300 4.170 0.000 0.000 0.292 235 I C 0.403 176.449 176.117 -0.117 0.000 1.064 235 I CA -0.601 60.641 61.300 -0.098 0.000 1.269 235 I CB 0.329 38.218 38.000 -0.185 0.000 1.418 235 I HN 0.048 nan 8.210 nan 0.000 0.485 236 N N 8.270 126.900 118.700 -0.118 0.000 2.513 236 N HA 0.186 4.926 4.740 0.000 0.000 0.274 236 N C -1.744 173.718 175.510 -0.080 0.000 1.189 236 N CA -1.448 51.541 53.050 -0.101 0.000 0.975 236 N CB 0.925 39.330 38.487 -0.136 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.130 nan 4.420 nan 0.000 0.220 237 P C 0.761 178.078 177.300 0.029 0.000 1.144 237 P CA 1.195 64.297 63.100 0.003 0.000 0.800 237 P CB 0.135 31.845 31.700 0.016 0.000 0.772 238 N N -1.195 117.511 118.700 0.009 0.000 2.515 238 N HA 0.016 4.756 4.740 0.000 0.000 0.185 238 N C 1.345 176.930 175.510 0.125 0.000 1.109 238 N CA 1.188 54.288 53.050 0.084 0.000 0.903 238 N CB -0.950 37.603 38.487 0.111 0.000 0.969 238 N HN 0.217 nan 8.380 nan 0.000 0.450 239 G N -0.580 108.212 108.800 -0.012 0.000 2.213 239 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 239 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 239 G C 0.115 174.831 174.900 -0.306 0.000 0.992 239 G CA 0.294 45.407 45.100 0.022 0.000 0.632 239 G HN 0.867 nan 8.290 nan 0.000 0.511 240 S N 0.068 115.213 115.700 -0.924 0.000 2.579 240 S HA 0.664 5.134 4.470 0.000 0.000 0.275 240 S C 0.133 174.391 174.600 -0.571 0.000 1.345 240 S CA -0.142 57.205 58.200 -1.422 0.000 1.031 240 S CB 1.468 63.669 63.200 -1.666 0.000 0.892 240 S HN 0.698 nan 8.310 nan 0.000 0.529 241 I N 1.798 122.130 120.570 -0.398 0.000 2.418 241 I HA 0.287 4.457 4.170 0.000 0.000 0.287 241 I C -0.320 175.751 176.117 -0.077 0.000 1.008 241 I CA -0.457 60.766 61.300 -0.129 0.000 1.104 241 I CB 2.104 40.103 38.000 -0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.011 119.539 114.554 -0.043 0.000 2.795 242 T HA 0.170 4.520 4.350 0.000 0.000 0.282 242 T C -0.561 174.065 174.700 -0.122 0.000 0.980 242 T CA -0.376 61.662 62.100 -0.103 0.000 1.012 242 T CB 1.168 69.971 68.868 -0.109 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.807 124.893 121.300 -0.356 0.000 2.304 243 W HA 0.232 4.892 4.660 0.000 0.000 0.313 243 W C -1.194 174.997 176.519 -0.547 0.000 1.323 243 W CA -0.881 56.278 57.345 -0.310 0.000 1.223 243 W CB 0.525 29.862 29.460 -0.204 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.685 125.463 121.300 -0.871 0.000 2.407 244 W HA 0.270 4.930 4.660 0.000 0.000 0.370 244 W C 0.908 176.958 176.519 -0.782 0.000 0.928 244 W CA -0.467 56.397 57.345 -0.800 0.000 2.005 244 W CB 0.426 29.255 29.460 -1.051 0.000 1.171 244 W HN 0.395 nan 8.180 nan 0.000 0.572 245 G N 0.589 108.735 108.800 -1.090 0.000 2.532 245 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 245 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 245 G C -0.075 174.915 174.900 0.150 0.000 1.349 245 G CA -0.384 44.489 45.100 -0.378 0.000 1.038 245 G HN 0.092 nan 8.290 nan 0.000 0.518 246 A N -0.531 122.496 122.820 0.346 0.000 2.327 246 A HA 0.458 4.778 4.320 0.000 0.000 0.255 246 A C 0.431 178.236 177.584 0.368 0.000 1.099 246 A CA -0.503 51.712 52.037 0.298 0.000 0.801 246 A CB 0.019 19.140 19.000 0.201 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N 0.034 118.846 118.700 0.186 0.000 2.492 247 N HA 0.278 5.018 4.740 0.000 0.000 0.262 247 N C -0.627 174.874 175.510 -0.016 0.000 1.202 247 N CA 0.516 53.605 53.050 0.065 0.000 0.926 247 N CB 0.250 38.735 38.487 -0.004 0.000 1.078 247 N HN 0.471 nan 8.380 nan 0.000 0.454 248 I N 1.304 121.793 120.570 -0.135 0.000 2.404 248 I HA 0.171 4.341 4.170 0.000 0.000 0.293 248 I C 0.352 176.345 176.117 -0.207 0.000 0.992 248 I CA -1.101 60.081 61.300 -0.197 0.000 1.149 248 I CB 1.520 39.342 38.000 -0.297 0.000 1.315 248 I HN 0.496 nan 8.210 nan 0.000 0.446 249 D N 5.279 125.576 120.400 -0.171 0.000 2.440 249 D HA 0.072 4.712 4.640 0.000 0.000 0.269 249 D C 1.063 177.269 176.300 -0.157 0.000 1.249 249 D CA -0.522 53.387 54.000 -0.152 0.000 1.055 249 D CB 0.524 41.253 40.800 -0.118 0.000 1.104 249 D HN 0.608 nan 8.370 nan 0.000 0.561 250 K N -1.302 119.020 120.400 -0.130 0.000 2.152 250 K HA -0.088 4.232 4.320 0.000 0.000 0.206 250 K C 0.288 176.820 176.600 -0.113 0.000 1.048 250 K CA 0.924 57.140 56.287 -0.118 0.000 0.933 250 K CB -0.937 31.506 32.500 -0.095 0.000 0.721 250 K HN 0.320 nan 8.250 nan 0.000 0.447 251 T N 4.204 118.692 114.554 -0.109 0.000 2.769 251 T HA 0.169 4.519 4.350 0.000 0.000 0.293 251 T C -2.450 172.179 174.700 -0.119 0.000 0.931 251 T CA -1.260 60.780 62.100 -0.100 0.000 1.139 251 T CB 0.966 69.780 68.868 -0.089 0.000 0.881 251 T HN 0.147 nan 8.240 nan 0.000 0.532 252 P HA 0.342 nan 4.420 nan 0.000 0.275 252 P C -0.554 176.692 177.300 -0.090 0.000 1.227 252 P CA -0.358 62.681 63.100 -0.101 0.000 0.781 252 P CB 0.466 32.124 31.700 -0.069 0.000 0.906 253 I N 1.259 121.772 120.570 -0.095 0.000 2.406 253 I HA 0.480 4.650 4.170 0.000 0.000 0.290 253 I C 0.351 176.526 176.117 0.097 0.000 0.999 253 I CA -1.278 59.988 61.300 -0.058 0.000 1.124 253 I CB 1.848 39.678 38.000 -0.282 0.000 1.289 253 I HN 0.266 nan 8.210 nan 0.000 0.441 254 A N 4.254 127.151 122.820 0.128 0.000 2.520 254 A HA 0.440 4.760 4.320 0.000 0.000 0.245 254 A C 0.414 178.140 177.584 0.237 0.000 1.072 254 A CA 0.059 52.192 52.037 0.160 0.000 0.761 254 A CB -0.238 18.846 19.000 0.140 0.000 1.004 254 A HN 0.758 nan 8.150 nan 0.000 0.499 255 T N 1.857 116.514 114.554 0.171 0.000 2.770 255 T HA 0.783 5.133 4.350 0.000 0.000 0.283 255 T C -0.230 174.577 174.700 0.178 0.000 0.988 255 T CA -0.963 61.219 62.100 0.137 0.000 0.957 255 T CB 1.269 70.091 68.868 -0.077 0.000 0.930 255 T HN 0.677 nan 8.240 nan 0.000 0.443 256 R N 1.231 121.845 120.500 0.190 0.000 2.855 256 R HA 0.930 5.270 4.340 0.000 0.000 0.266 256 R C -0.019 176.392 176.300 0.186 0.000 1.034 256 R CA -0.562 55.606 56.100 0.114 0.000 0.944 256 R CB 1.747 32.094 30.300 0.079 0.000 1.219 256 R HN 1.307 nan 8.270 nan 0.000 0.474 257 G N 0.930 109.785 108.800 0.092 0.000 2.375 257 G HA2 -0.083 3.877 3.960 0.000 0.000 0.663 257 G HA3 -0.083 3.877 3.960 0.000 0.000 0.663 257 G C -1.716 173.176 174.900 -0.014 0.000 1.391 257 G CA -1.032 44.125 45.100 0.094 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.283 118.377 118.700 -0.067 0.000 2.400 258 N HA 0.759 5.499 4.740 0.000 0.000 0.288 258 N C 0.300 175.742 175.510 -0.113 0.000 1.024 258 N CA 0.471 53.439 53.050 -0.136 0.000 0.894 258 N CB 2.014 40.443 38.487 -0.096 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.211 108.492 108.800 -0.162 0.000 2.617 259 G HA2 0.569 4.529 3.960 0.000 0.000 0.306 259 G HA3 0.569 4.529 3.960 0.000 0.000 0.306 259 G C -1.046 173.812 174.900 -0.070 0.000 1.360 259 G CA -0.393 44.656 45.100 -0.085 0.000 0.983 259 G HN 0.391 nan 8.290 nan 0.000 0.496 260 S N -0.124 115.538 115.700 -0.063 0.000 2.532 260 S HA 0.850 5.320 4.470 0.000 0.000 0.301 260 S C -1.122 173.444 174.600 -0.057 0.000 1.083 260 S CA -0.554 57.573 58.200 -0.122 0.000 1.025 260 S CB 1.358 64.437 63.200 -0.202 0.000 1.056 260 S HN 0.873 nan 8.310 nan 0.000 0.494 261 Y N -0.868 119.295 120.300 -0.228 0.000 2.609 261 Y HA 0.801 5.351 4.550 0.000 0.000 0.336 261 Y C -2.047 173.715 175.900 -0.230 0.000 1.129 261 Y CA -1.723 56.240 58.100 -0.229 0.000 1.040 261 Y CB 0.493 38.910 38.460 -0.072 0.000 1.310 261 Y HN 0.405 nan 8.280 nan 0.000 0.460 262 F N 2.423 122.474 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 0.000 0.000 0.337 262 F C 0.981 176.894 175.800 0.188 0.000 1.105 262 F CA -1.087 56.958 58.000 0.075 0.000 1.049 262 F CB 1.466 40.495 39.000 0.049 0.000 1.139 262 F HN 0.602 nan 8.300 nan 0.000 0.479 263 I N 1.223 121.974 120.570 0.301 0.000 2.277 263 I HA -0.120 4.050 4.170 0.000 0.000 0.243 263 I C 1.083 177.298 176.117 0.164 0.000 1.094 263 I CA 0.991 62.436 61.300 0.241 0.000 1.393 263 I CB -0.121 37.956 38.000 0.129 0.000 1.078 263 I HN 0.481 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.466 120.400 0.110 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.037 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543