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 2wzp_1_B 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 FIKSAW 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 0.000 174.700 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 I N 2.752 123.311 120.570 -0.019 0.000 2.389 3 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 3 I C -0.022 176.059 176.117 -0.060 0.000 0.999 3 I CA -0.791 60.488 61.300 -0.036 0.000 1.129 3 I CB 1.509 39.468 38.000 -0.068 0.000 1.288 3 I HN 0.163 nan 8.210 nan 0.000 0.444 4 K N 5.669 126.044 120.400 -0.041 0.000 2.316 4 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 4 K C -0.941 175.469 176.600 -0.317 0.000 1.025 4 K CA -0.498 55.707 56.287 -0.137 0.000 0.896 4 K CB 1.329 33.835 32.500 0.011 0.000 1.124 4 K HN 0.566 nan 8.250 nan 0.000 0.451 5 N N 1.797 120.164 118.700 -0.555 0.000 2.473 5 N HA 0.345 5.085 4.740 -0.000 0.000 0.291 5 N C -0.026 175.037 175.510 -0.744 0.000 1.083 5 N CA -0.312 52.374 53.050 -0.607 0.000 0.951 5 N CB 0.804 38.598 38.487 -1.155 0.000 1.164 5 N HN 0.355 nan 8.380 nan 0.000 0.480 6 F N -0.874 119.180 119.950 0.174 0.000 2.463 6 F HA 0.145 4.672 4.527 0.000 0.000 0.271 6 F C 1.385 177.244 175.800 0.098 0.000 0.888 6 F CA -0.141 57.944 58.000 0.141 0.000 1.149 6 F CB 0.027 39.066 39.000 0.066 0.000 1.071 6 F HN 0.271 nan 8.300 nan 0.000 0.802 7 T N 2.521 117.116 114.554 0.067 0.000 4.029 7 T HA 0.251 4.601 4.350 -0.000 0.000 0.226 7 T C -0.884 173.400 174.700 -0.694 0.000 0.838 7 T CA 0.559 62.501 62.100 -0.263 0.000 0.907 7 T CB -1.598 67.089 68.868 -0.301 0.000 1.296 7 T HN -0.115 nan 8.240 nan 0.000 0.711 8 F N -0.046 119.905 119.950 0.002 0.000 2.626 8 F HA 0.510 5.037 4.527 -0.000 0.000 0.311 8 F C -0.176 175.766 175.800 0.238 0.000 1.088 8 F CA -2.266 55.744 58.000 0.016 0.000 0.949 8 F CB 1.066 39.888 39.000 -0.297 0.000 1.322 8 F HN 0.092 nan 8.300 nan 0.000 0.461 9 F N 1.594 121.737 119.950 0.321 0.000 2.538 9 F HA 0.327 4.854 4.527 -0.000 0.000 0.371 9 F C 0.243 176.263 175.800 0.366 0.000 1.087 9 F CA -0.241 57.917 58.000 0.263 0.000 1.250 9 F CB 0.465 39.574 39.000 0.182 0.000 1.110 9 F HN 0.247 nan 8.300 nan 0.000 0.570 10 S N 9.128 124.738 115.700 -0.151 0.000 2.466 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.313 10 S C -1.684 172.369 174.600 -0.912 0.000 1.078 10 S CA -0.921 57.035 58.200 -0.406 0.000 1.115 10 S CB 1.033 64.114 63.200 -0.199 0.000 1.006 10 S HN 0.510 nan 8.310 nan 0.000 0.487 11 P HA -0.101 nan 4.420 nan 0.000 0.216 11 P C 0.522 177.581 177.300 -0.402 0.000 1.150 11 P CA 1.187 63.719 63.100 -0.947 0.000 0.843 11 P CB 0.141 31.574 31.700 -0.444 0.000 0.787 12 N N -1.879 116.633 118.700 -0.314 0.000 2.275 12 N HA 0.099 4.839 4.740 -0.000 0.000 0.236 12 N C -0.185 175.234 175.510 -0.150 0.000 1.154 12 N CA 0.107 53.051 53.050 -0.177 0.000 0.866 12 N CB 0.180 38.578 38.487 -0.149 0.000 1.093 12 N HN -0.099 nan 8.380 nan 0.000 0.515 13 S N -0.725 114.875 115.700 -0.167 0.000 3.358 13 S HA -0.185 4.285 4.470 -0.000 0.000 0.309 13 S C 1.376 175.915 174.600 -0.102 0.000 1.247 13 S CA 1.738 59.881 58.200 -0.096 0.000 0.961 13 S CB -1.707 61.475 63.200 -0.031 0.000 1.074 13 S HN 0.733 nan 8.310 nan 0.000 0.625 14 T N -3.445 111.008 114.554 -0.167 0.000 2.966 14 T HA 0.303 4.654 4.350 -0.000 0.000 0.254 14 T C 1.101 175.654 174.700 -0.245 0.000 0.961 14 T CA 0.402 62.407 62.100 -0.158 0.000 0.915 14 T CB 0.146 68.934 68.868 -0.133 0.000 1.186 14 T HN 0.187 nan 8.240 nan 0.000 0.505 15 E N 1.731 121.673 120.200 -0.430 0.000 2.038 15 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 15 E C -0.288 175.817 176.600 -0.824 0.000 1.000 15 E CA 1.348 57.269 56.400 -0.799 0.000 0.803 15 E CB -0.244 28.669 29.700 -1.312 0.000 0.750 15 E HN 0.647 nan 8.360 nan 0.000 0.448 16 F N 0.908 120.802 119.950 -0.094 0.000 2.471 16 F HA 0.319 4.846 4.527 -0.000 0.000 0.318 16 F C -2.192 173.606 175.800 -0.004 0.000 1.308 16 F CA -2.981 54.957 58.000 -0.104 0.000 1.162 16 F CB 0.297 39.242 39.000 -0.091 0.000 1.383 16 F HN -0.151 nan 8.300 nan 0.000 0.552 17 P HA 0.109 nan 4.420 nan 0.000 0.275 17 P C -0.337 177.142 177.300 0.299 0.000 1.227 17 P CA -0.106 63.091 63.100 0.163 0.000 0.781 17 P CB 2.333 34.093 31.700 0.099 0.000 0.906 18 V N 2.677 122.753 119.914 0.269 0.000 2.334 18 V HA 0.579 4.699 4.120 -0.000 0.000 0.267 18 V C 0.392 176.568 176.094 0.137 0.000 1.040 18 V CA -0.188 62.289 62.300 0.296 0.000 0.866 18 V CB 0.104 32.067 31.823 0.233 0.000 1.019 18 V HN 0.693 nan 8.190 nan 0.000 0.468 19 G N 4.637 113.504 108.800 0.111 0.000 2.483 19 G HA2 0.327 4.287 3.960 -0.000 0.000 0.248 19 G HA3 0.327 4.287 3.960 -0.000 0.000 0.248 19 G C 0.982 175.854 174.900 -0.046 0.000 1.248 19 G CA 0.153 45.274 45.100 0.035 0.000 0.838 19 G HN 1.371 nan 8.290 nan 0.000 0.566 20 S N 1.388 117.081 115.700 -0.012 0.000 2.400 20 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 20 S C 2.010 176.582 174.600 -0.048 0.000 1.025 20 S CA 1.402 59.594 58.200 -0.013 0.000 0.993 20 S CB -0.316 62.903 63.200 0.031 0.000 0.808 20 S HN 0.775 nan 8.310 nan 0.000 0.478 21 N N 2.849 121.517 118.700 -0.053 0.000 2.331 21 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 21 N C 1.000 176.417 175.510 -0.155 0.000 1.019 21 N CA 1.473 54.488 53.050 -0.058 0.000 0.881 21 N CB -1.105 37.369 38.487 -0.023 0.000 0.972 21 N HN 0.629 nan 8.380 nan 0.000 0.435 22 N N 0.738 119.267 118.700 -0.287 0.000 2.171 22 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 22 N C 0.880 176.112 175.510 -0.464 0.000 1.021 22 N CA 1.198 53.930 53.050 -0.530 0.000 0.854 22 N CB -0.072 37.757 38.487 -1.097 0.000 0.994 22 N HN 0.139 nan 8.380 nan 0.000 0.426 23 D N 0.050 120.202 120.400 -0.414 0.000 2.144 23 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 23 D C 2.118 178.025 176.300 -0.655 0.000 0.978 23 D CA 0.812 54.440 54.000 -0.619 0.000 0.833 23 D CB -0.643 39.851 40.800 -0.510 0.000 0.961 23 D HN 0.319 nan 8.370 nan 0.000 0.470 24 G N 0.980 109.622 108.800 -0.264 0.000 2.459 24 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 24 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 24 G C 1.622 176.470 174.900 -0.086 0.000 1.183 24 G CA 0.855 45.915 45.100 -0.067 0.000 0.776 24 G HN 0.270 nan 8.290 nan 0.000 0.552 25 K N -0.291 120.036 120.400 -0.123 0.000 2.057 25 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 25 K C 2.419 178.949 176.600 -0.118 0.000 1.049 25 K CA 1.107 57.335 56.287 -0.099 0.000 0.931 25 K CB -0.362 32.086 32.500 -0.086 0.000 0.714 25 K HN 0.287 nan 8.250 nan 0.000 0.440 26 L N 0.560 121.657 121.223 -0.210 0.000 1.990 26 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 26 L C 2.080 178.927 176.870 -0.039 0.000 1.072 26 L CA 1.837 56.571 54.840 -0.178 0.000 0.755 26 L CB -0.652 41.219 42.059 -0.313 0.000 0.889 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 Y N -0.490 119.783 120.300 -0.045 0.000 2.181 27 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 27 Y C 2.597 178.467 175.900 -0.050 0.000 1.146 27 Y CA 1.440 59.517 58.100 -0.038 0.000 1.164 27 Y CB -1.030 37.417 38.460 -0.022 0.000 0.982 27 Y HN 0.228 nan 8.280 nan 0.000 0.515 28 M N -1.095 118.551 119.600 0.078 0.000 2.108 28 M HA -0.277 4.203 4.480 -0.000 0.000 0.261 28 M C 2.149 178.435 176.300 -0.024 0.000 1.066 28 M CA 1.839 57.124 55.300 -0.025 0.000 1.107 28 M CB -0.456 32.063 32.600 -0.134 0.000 1.356 28 M HN 0.261 nan 8.290 nan 0.000 0.406 29 M N -0.276 119.316 119.600 -0.013 0.000 2.200 29 M HA -0.148 4.332 4.480 -0.000 0.000 0.265 29 M C 2.043 178.348 176.300 0.008 0.000 1.066 29 M CA 1.356 56.651 55.300 -0.009 0.000 1.127 29 M CB -0.330 32.263 32.600 -0.011 0.000 1.379 29 M HN 0.260 nan 8.290 nan 0.000 0.420 30 L N -1.106 120.137 121.223 0.034 0.000 2.046 30 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 30 L C 2.516 179.396 176.870 0.016 0.000 1.077 30 L CA 1.318 56.179 54.840 0.036 0.000 0.747 30 L CB -0.765 41.337 42.059 0.072 0.000 0.896 30 L HN 0.295 nan 8.230 nan 0.000 0.432 31 T N -1.150 113.412 114.554 0.013 0.000 3.065 31 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 31 T C 1.048 175.740 174.700 -0.014 0.000 1.099 31 T CA 0.699 62.796 62.100 -0.006 0.000 1.063 31 T CB -0.102 68.759 68.868 -0.012 0.000 0.948 31 T HN 0.592 nan 8.240 nan 0.000 0.506 32 G N 2.799 111.590 108.800 -0.016 0.000 2.326 32 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.286 32 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.286 32 G C -0.109 174.771 174.900 -0.033 0.000 1.096 32 G CA 0.519 45.605 45.100 -0.022 0.000 1.003 32 G HN 0.763 nan 8.290 nan 0.000 0.503 33 M N -0.862 118.707 119.600 -0.051 0.000 2.528 33 M HA 0.820 5.300 4.480 -0.000 0.000 0.321 33 M C -0.216 176.011 176.300 -0.122 0.000 1.153 33 M CA -0.900 54.359 55.300 -0.068 0.000 0.951 33 M CB 1.943 34.504 32.600 -0.064 0.000 1.705 33 M HN 0.135 nan 8.290 nan 0.000 0.451 34 D N 1.101 121.434 120.400 -0.110 0.000 2.595 34 D HA 0.236 4.876 4.640 -0.000 0.000 0.268 34 D C -0.043 176.139 176.300 -0.195 0.000 1.181 34 D CA -0.307 53.598 54.000 -0.157 0.000 1.085 34 D CB 0.136 40.919 40.800 -0.028 0.000 1.186 34 D HN 0.686 nan 8.370 nan 0.000 0.621 35 Y N -1.120 119.200 120.300 0.034 0.000 2.529 35 Y HA 0.206 4.756 4.550 -0.000 0.000 0.290 35 Y C 1.571 177.498 175.900 0.045 0.000 1.177 35 Y CA 0.212 58.336 58.100 0.041 0.000 1.305 35 Y CB 0.069 38.551 38.460 0.037 0.000 1.047 35 Y HN 0.071 nan 8.280 nan 0.000 0.522 36 R N -1.056 119.528 120.500 0.139 0.000 2.468 36 R HA 0.186 4.526 4.340 -0.000 0.000 0.280 36 R C 0.399 176.742 176.300 0.072 0.000 0.963 36 R CA 0.192 56.355 56.100 0.105 0.000 1.083 36 R CB 0.613 30.964 30.300 0.084 0.000 1.200 36 R HN 0.024 nan 8.270 nan 0.000 0.541 37 T N 0.059 114.647 114.554 0.057 0.000 2.778 37 T HA 0.588 4.938 4.350 -0.000 0.000 0.293 37 T C -1.495 173.225 174.700 0.034 0.000 1.144 37 T CA -0.693 61.430 62.100 0.038 0.000 1.010 37 T CB 1.392 70.268 68.868 0.014 0.000 1.325 37 T HN 0.086 nan 8.240 nan 0.000 0.515 38 I N -0.661 119.918 120.570 0.015 0.000 3.264 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.315 38 I C -1.472 174.616 176.117 -0.049 0.000 1.154 38 I CA -1.280 60.010 61.300 -0.017 0.000 0.962 38 I CB 1.911 39.899 38.000 -0.020 0.000 1.265 38 I HN 0.534 nan 8.210 nan 0.000 0.463 39 R N 2.545 122.990 120.500 -0.091 0.000 2.562 39 R HA 0.641 4.981 4.340 -0.000 0.000 0.298 39 R C -0.700 175.491 176.300 -0.181 0.000 0.961 39 R CA -0.675 55.361 56.100 -0.107 0.000 0.881 39 R CB 2.023 32.273 30.300 -0.083 0.000 1.159 39 R HN 0.730 nan 8.270 nan 0.000 0.450 40 R N 2.183 122.572 120.500 -0.185 0.000 2.584 40 R HA 0.380 4.720 4.340 -0.000 0.000 0.276 40 R C -1.592 174.541 176.300 -0.278 0.000 1.046 40 R CA -0.690 55.256 56.100 -0.256 0.000 0.906 40 R CB 1.912 32.091 30.300 -0.201 0.000 1.215 40 R HN 0.503 nan 8.270 nan 0.000 0.449 41 K N 2.315 122.481 120.400 -0.391 0.000 2.581 41 K HA 0.306 4.626 4.320 -0.000 0.000 0.249 41 K C -1.722 174.483 176.600 -0.658 0.000 0.966 41 K CA -0.471 55.449 56.287 -0.612 0.000 0.811 41 K CB 1.314 33.207 32.500 -1.012 0.000 1.223 41 K HN 0.408 nan 8.250 nan 0.000 0.438 42 D N 4.583 124.728 120.400 -0.426 0.000 2.393 42 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 42 D C 0.285 176.432 176.300 -0.255 0.000 1.192 42 D CA -0.101 53.764 54.000 -0.225 0.000 0.882 42 D CB 0.234 41.000 40.800 -0.056 0.000 1.038 42 D HN 0.592 nan 8.370 nan 0.000 0.499 43 W N 1.854 123.164 121.300 0.016 0.000 2.402 43 W HA -0.113 4.547 4.660 -0.000 0.000 0.286 43 W C 1.121 177.650 176.519 0.017 0.000 1.221 43 W CA 0.154 57.507 57.345 0.013 0.000 1.257 43 W CB 0.050 29.517 29.460 0.012 0.000 1.120 43 W HN 0.221 nan 8.180 nan 0.000 0.551 44 S N -1.291 114.535 115.700 0.210 0.000 2.570 44 S HA 0.518 4.988 4.470 -0.000 0.000 0.286 44 S C -0.460 174.188 174.600 0.080 0.000 1.099 44 S CA -1.042 57.233 58.200 0.125 0.000 0.913 44 S CB 1.783 65.053 63.200 0.118 0.000 1.085 44 S HN -0.086 nan 8.310 nan 0.000 0.480 45 S N 2.110 117.839 115.700 0.048 0.000 2.533 45 S HA 0.374 4.844 4.470 -0.000 0.000 0.282 45 S C -2.409 172.197 174.600 0.010 0.000 1.304 45 S CA -0.871 57.343 58.200 0.023 0.000 1.063 45 S CB -0.458 62.745 63.200 0.006 0.000 0.881 45 S HN 0.563 nan 8.310 nan 0.000 0.493 46 P HA 0.210 nan 4.420 nan 0.000 0.269 46 P C -1.082 176.152 177.300 -0.110 0.000 1.215 46 P CA -0.070 62.962 63.100 -0.113 0.000 0.780 46 P CB 0.341 31.877 31.700 -0.273 0.000 0.898 47 L N 2.976 124.127 121.223 -0.119 0.000 2.333 47 L HA 0.408 4.748 4.340 -0.000 0.000 0.280 47 L C 0.152 176.962 176.870 -0.101 0.000 1.004 47 L CA -0.740 54.050 54.840 -0.083 0.000 0.820 47 L CB 1.275 43.307 42.059 -0.045 0.000 1.247 47 L HN 0.259 nan 8.230 nan 0.000 0.416 48 N N 1.744 120.395 118.700 -0.082 0.000 2.426 48 N HA 0.407 5.147 4.740 -0.000 0.000 0.275 48 N C -0.760 174.720 175.510 -0.049 0.000 1.019 48 N CA -0.286 52.719 53.050 -0.075 0.000 0.941 48 N CB 1.930 40.375 38.487 -0.070 0.000 1.123 48 N HN 0.483 nan 8.380 nan 0.000 0.486 49 T N 1.017 115.545 114.554 -0.043 0.000 2.965 49 T HA 0.607 4.957 4.350 -0.000 0.000 0.306 49 T C 0.478 175.164 174.700 -0.023 0.000 0.991 49 T CA -0.122 61.961 62.100 -0.027 0.000 1.001 49 T CB 1.496 70.352 68.868 -0.021 0.000 0.984 49 T HN 0.723 nan 8.240 nan 0.000 0.446 50 A N 3.304 126.112 122.820 -0.020 0.000 5.578 50 A HA -0.198 4.122 4.320 -0.000 0.000 0.312 50 A C 0.429 178.001 177.584 -0.020 0.000 1.861 50 A CA 0.845 52.872 52.037 -0.016 0.000 0.719 50 A CB -1.473 17.520 19.000 -0.011 0.000 1.323 50 A HN 0.807 nan 8.150 nan 0.000 0.387 51 L N 1.680 122.894 121.223 -0.014 0.000 2.796 51 L HA 0.297 4.637 4.340 -0.000 0.000 0.235 51 L C 0.013 176.875 176.870 -0.013 0.000 1.344 51 L CA -0.066 54.766 54.840 -0.014 0.000 1.245 51 L CB -1.032 41.022 42.059 -0.008 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.119 118.805 118.700 -0.022 0.000 2.405 52 N HA 0.359 5.099 4.740 -0.000 0.000 0.274 52 N C -1.565 173.911 175.510 -0.056 0.000 1.170 52 N CA -0.403 52.633 53.050 -0.023 0.000 0.848 52 N CB 3.482 41.962 38.487 -0.012 0.000 1.629 52 N HN -0.139 nan 8.380 nan 0.000 0.481 53 V N 1.314 121.182 119.914 -0.076 0.000 2.487 53 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 53 V C -0.683 175.289 176.094 -0.203 0.000 1.028 53 V CA -0.436 61.749 62.300 -0.192 0.000 0.860 53 V CB 1.667 33.307 31.823 -0.306 0.000 0.991 53 V HN 0.656 nan 8.190 nan 0.000 0.427 54 Q N 5.444 125.120 119.800 -0.206 0.000 2.340 54 Q HA 0.387 4.727 4.340 -0.000 0.000 0.259 54 Q C -1.715 174.172 176.000 -0.189 0.000 0.964 54 Q CA -0.638 55.100 55.803 -0.107 0.000 0.900 54 Q CB 1.059 29.777 28.738 -0.033 0.000 1.228 54 Q HN 0.787 nan 8.270 nan 0.000 0.449 55 Y N 2.866 123.211 120.300 0.074 0.000 2.539 55 Y HA 0.012 4.562 4.550 -0.000 0.000 0.352 55 Y C 1.723 177.664 175.900 0.069 0.000 1.004 55 Y CA 0.207 58.356 58.100 0.081 0.000 1.278 55 Y CB 0.971 39.499 38.460 0.112 0.000 1.136 55 Y HN 0.739 nan 8.280 nan 0.000 0.528 56 T N -1.393 113.249 114.554 0.147 0.000 2.770 56 T HA -0.074 4.277 4.350 -0.000 0.000 0.263 56 T C 0.617 175.402 174.700 0.141 0.000 1.039 56 T CA 1.100 63.268 62.100 0.114 0.000 1.142 56 T CB 0.007 68.920 68.868 0.074 0.000 0.868 56 T HN 0.424 nan 8.240 nan 0.000 0.435 57 N N 0.816 119.623 118.700 0.177 0.000 2.827 57 N HA 0.252 4.992 4.740 -0.000 0.000 0.240 57 N C -2.049 173.620 175.510 0.265 0.000 1.352 57 N CA -0.228 52.951 53.050 0.216 0.000 0.760 57 N CB 1.290 39.908 38.487 0.219 0.000 1.426 57 N HN 0.198 nan 8.380 nan 0.000 0.561 58 T N 1.113 115.777 114.554 0.183 0.000 2.812 58 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 58 T C -0.447 174.219 174.700 -0.058 0.000 0.990 58 T CA -0.317 61.806 62.100 0.039 0.000 0.960 58 T CB 1.129 70.002 68.868 0.007 0.000 0.948 58 T HN 0.210 nan 8.240 nan 0.000 0.438 59 S N 2.840 118.490 115.700 -0.084 0.000 2.541 59 S HA 0.697 5.167 4.470 -0.000 0.000 0.283 59 S C -0.318 173.975 174.600 -0.513 0.000 1.196 59 S CA -0.661 57.395 58.200 -0.240 0.000 1.062 59 S CB 0.503 63.826 63.200 0.204 0.000 1.009 59 S HN 0.518 nan 8.310 nan 0.000 0.502 60 I N 2.574 122.595 120.570 -0.916 0.000 2.647 60 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 60 I C -1.077 174.478 176.117 -0.937 0.000 1.078 60 I CA -0.620 60.091 61.300 -0.981 0.000 1.048 60 I CB 1.909 39.142 38.000 -1.278 0.000 1.239 60 I HN 0.447 nan 8.210 nan 0.000 0.421 61 I N 4.814 125.111 120.570 -0.456 0.000 2.382 61 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 61 I C -0.280 175.782 176.117 -0.092 0.000 1.002 61 I CA -0.386 60.798 61.300 -0.194 0.000 1.135 61 I CB 1.753 39.727 38.000 -0.043 0.000 1.288 61 I HN 0.596 nan 8.210 nan 0.000 0.448 62 A N 4.203 127.060 122.820 0.062 0.000 2.353 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 62 A C 0.563 178.263 177.584 0.194 0.000 1.089 62 A CA -0.105 52.024 52.037 0.153 0.000 0.736 62 A CB 1.263 20.427 19.000 0.273 0.000 1.195 62 A HN 1.103 nan 8.150 nan 0.000 0.447 63 G N 1.245 110.137 108.800 0.152 0.000 2.283 63 G HA2 0.138 4.098 3.960 -0.000 0.000 0.280 63 G HA3 0.138 4.098 3.960 -0.000 0.000 0.280 63 G C 1.630 176.601 174.900 0.118 0.000 1.029 63 G CA 1.311 46.518 45.100 0.178 0.000 0.840 63 G HN 2.838 nan 8.290 nan 0.000 0.505 64 G N -1.759 107.089 108.800 0.080 0.000 2.168 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 64 G C 0.484 175.536 174.900 0.253 0.000 0.977 64 G CA 0.898 46.091 45.100 0.154 0.000 0.659 64 G HN 1.037 nan 8.290 nan 0.000 0.533 65 R N -0.379 120.261 120.500 0.233 0.000 2.255 65 R HA 0.473 4.813 4.340 -0.000 0.000 0.326 65 R C -0.523 175.958 176.300 0.303 0.000 0.986 65 R CA -1.014 55.257 56.100 0.284 0.000 0.847 65 R CB 0.845 31.304 30.300 0.265 0.000 1.111 65 R HN 0.323 nan 8.270 nan 0.000 0.452 66 Y N 4.678 125.075 120.300 0.161 0.000 2.313 66 Y HA 0.444 4.994 4.550 -0.000 0.000 0.332 66 Y C -0.774 175.220 175.900 0.157 0.000 1.071 66 Y CA -0.645 57.473 58.100 0.030 0.000 1.169 66 Y CB 0.592 39.039 38.460 -0.023 0.000 1.192 66 Y HN 0.560 nan 8.280 nan 0.000 0.487 67 F N 1.667 121.234 119.950 -0.639 0.000 2.686 67 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 67 F C -1.721 173.710 175.800 -0.615 0.000 1.128 67 F CA -1.324 56.397 58.000 -0.464 0.000 0.946 67 F CB 1.419 40.295 39.000 -0.207 0.000 1.336 67 F HN 0.363 nan 8.300 nan 0.000 0.457 68 E N 2.020 122.140 120.200 -0.133 0.000 2.222 68 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 68 E C -1.485 175.144 176.600 0.048 0.000 0.884 68 E CA -0.902 55.434 56.400 -0.108 0.000 0.764 68 E CB 2.888 32.580 29.700 -0.014 0.000 1.169 68 E HN 0.583 nan 8.360 nan 0.000 0.413 69 L N 4.285 125.526 121.223 0.029 0.000 2.264 69 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 69 L C -0.722 176.220 176.870 0.120 0.000 1.039 69 L CA -0.404 54.489 54.840 0.087 0.000 0.829 69 L CB 0.143 42.232 42.059 0.051 0.000 1.211 69 L HN 0.365 nan 8.230 nan 0.000 0.427 70 L N 4.287 125.576 121.223 0.110 0.000 2.324 70 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 70 L C 0.063 176.993 176.870 0.099 0.000 1.012 70 L CA -0.566 54.335 54.840 0.102 0.000 0.859 70 L CB 0.878 42.983 42.059 0.077 0.000 1.224 70 L HN 0.668 nan 8.230 nan 0.000 0.429 71 N N 1.606 120.371 118.700 0.108 0.000 2.714 71 N HA -0.226 4.514 4.740 -0.000 0.000 0.253 71 N C -0.341 175.231 175.510 0.104 0.000 1.024 71 N CA 0.422 53.528 53.050 0.093 0.000 0.726 71 N CB -0.517 38.008 38.487 0.064 0.000 0.908 71 N HN 0.563 nan 8.380 nan 0.000 0.542 72 E N 0.813 121.106 120.200 0.154 0.000 2.081 72 E HA 0.300 4.650 4.350 -0.000 0.000 0.276 72 E C -0.873 175.852 176.600 0.208 0.000 0.950 72 E CA -0.330 56.172 56.400 0.171 0.000 0.776 72 E CB 0.927 30.740 29.700 0.188 0.000 1.094 72 E HN 0.134 nan 8.360 nan 0.000 0.402 73 T N 3.599 118.235 114.554 0.138 0.000 2.799 73 T HA 0.386 4.736 4.350 -0.000 0.000 0.286 73 T C -0.925 173.852 174.700 0.128 0.000 0.973 73 T CA -0.552 61.614 62.100 0.111 0.000 1.035 73 T CB 1.193 70.095 68.868 0.057 0.000 0.932 73 T HN 0.327 nan 8.240 nan 0.000 0.469 74 V N 3.207 123.208 119.914 0.144 0.000 2.417 74 V HA 0.775 4.895 4.120 -0.000 0.000 0.291 74 V C -0.065 176.073 176.094 0.073 0.000 1.024 74 V CA -0.827 61.552 62.300 0.133 0.000 0.861 74 V CB 0.985 32.929 31.823 0.203 0.000 0.985 74 V HN 1.083 nan 8.190 nan 0.000 0.436 75 A N 7.429 130.282 122.820 0.055 0.000 2.354 75 A HA 0.769 5.089 4.320 -0.000 0.000 0.269 75 A C -0.531 177.071 177.584 0.030 0.000 1.109 75 A CA -0.379 51.678 52.037 0.033 0.000 0.800 75 A CB 0.309 19.326 19.000 0.028 0.000 1.045 75 A HN 0.896 nan 8.150 nan 0.000 0.489 76 L N 1.133 122.366 121.223 0.015 0.000 2.313 76 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 76 L C 0.383 177.258 176.870 0.008 0.000 1.010 76 L CA -0.875 53.971 54.840 0.010 0.000 0.814 76 L CB 1.568 43.623 42.059 -0.006 0.000 1.304 76 L HN 0.762 nan 8.230 nan 0.000 0.441 77 K N 0.400 120.806 120.400 0.009 0.000 2.205 77 K HA 0.440 4.760 4.320 -0.000 0.000 0.279 77 K C 0.014 176.615 176.600 0.001 0.000 1.027 77 K CA -0.399 55.894 56.287 0.010 0.000 0.932 77 K CB 1.344 33.855 32.500 0.019 0.000 1.032 77 K HN 0.769 nan 8.250 nan 0.000 0.466 78 G N 2.351 111.151 108.800 0.000 0.000 2.527 78 G HA2 0.067 4.027 3.960 -0.000 0.000 0.248 78 G HA3 0.067 4.027 3.960 -0.000 0.000 0.248 78 G C -0.544 174.355 174.900 -0.003 0.000 1.231 78 G CA -0.264 44.834 45.100 -0.004 0.000 0.838 78 G HN 0.948 nan 8.290 nan 0.000 0.570 79 D N -0.789 119.607 120.400 -0.007 0.000 2.686 79 D HA -0.144 4.496 4.640 -0.000 0.000 0.235 79 D C 0.262 176.560 176.300 -0.004 0.000 1.160 79 D CA 1.667 55.663 54.000 -0.006 0.000 0.645 79 D CB -0.960 39.839 40.800 -0.002 0.000 1.039 79 D HN 0.317 nan 8.370 nan 0.000 0.423 80 S N -1.390 114.304 115.700 -0.010 0.000 2.607 80 S HA 0.551 5.021 4.470 -0.000 0.000 0.273 80 S C -0.324 174.257 174.600 -0.031 0.000 1.148 80 S CA -0.754 57.443 58.200 -0.004 0.000 0.833 80 S CB 2.802 66.008 63.200 0.010 0.000 1.130 80 S HN -0.033 nan 8.310 nan 0.000 0.470 81 V N 3.286 123.181 119.914 -0.031 0.000 2.348 81 V HA 0.339 4.459 4.120 -0.000 0.000 0.270 81 V C -0.189 175.813 176.094 -0.154 0.000 1.037 81 V CA -0.596 61.627 62.300 -0.128 0.000 0.872 81 V CB 0.484 32.231 31.823 -0.125 0.000 1.002 81 V HN 0.698 nan 8.190 nan 0.000 0.464 82 N N 4.259 122.837 118.700 -0.204 0.000 2.422 82 N HA 0.353 5.093 4.740 -0.000 0.000 0.266 82 N C -1.219 174.136 175.510 -0.260 0.000 1.007 82 N CA -0.339 52.642 53.050 -0.115 0.000 0.941 82 N CB 1.648 40.100 38.487 -0.058 0.000 1.115 82 N HN 0.538 nan 8.380 nan 0.000 0.492 83 Y N 2.344 122.651 120.300 0.012 0.000 2.404 83 Y HA 0.281 4.831 4.550 -0.000 0.000 0.344 83 Y C 0.508 176.387 175.900 -0.034 0.000 0.970 83 Y CA -0.739 57.336 58.100 -0.041 0.000 1.180 83 Y CB 0.681 39.167 38.460 0.044 0.000 1.138 83 Y HN 0.274 nan 8.280 nan 0.000 0.510 84 I N 4.736 125.208 120.570 -0.163 0.000 2.352 84 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 84 I C -0.127 175.742 176.117 -0.414 0.000 1.036 84 I CA -0.588 60.560 61.300 -0.254 0.000 1.336 84 I CB -0.177 37.545 38.000 -0.462 0.000 1.407 84 I HN 0.586 nan 8.210 nan 0.000 0.497 85 H N 3.570 122.596 119.070 -0.074 0.000 2.569 85 H HA 0.709 5.265 4.556 -0.000 0.000 0.357 85 H C -0.069 175.423 175.328 0.274 0.000 1.153 85 H CA -0.664 55.445 56.048 0.102 0.000 1.193 85 H CB 1.794 31.608 29.762 0.086 0.000 1.602 85 H HN 0.715 nan 8.280 nan 0.000 0.523 86 A N 2.802 125.923 122.820 0.501 0.000 2.274 86 A HA 0.403 4.723 4.320 -0.000 0.000 0.309 86 A C -0.507 177.193 177.584 0.194 0.000 1.226 86 A CA -0.804 51.433 52.037 0.334 0.000 0.853 86 A CB 0.161 19.383 19.000 0.371 0.000 1.146 86 A HN 0.765 nan 8.150 nan 0.000 0.518 87 N N 2.500 121.241 118.700 0.069 0.000 2.407 87 N HA 0.425 5.165 4.740 -0.000 0.000 0.277 87 N C -1.291 174.187 175.510 -0.053 0.000 0.995 87 N CA -0.108 52.957 53.050 0.026 0.000 0.903 87 N CB 1.834 40.329 38.487 0.014 0.000 1.218 87 N HN 0.557 nan 8.380 nan 0.000 0.487 88 I N 1.215 121.765 120.570 -0.033 0.000 2.355 88 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 88 I C -0.333 175.762 176.117 -0.036 0.000 0.999 88 I CA -0.538 60.725 61.300 -0.061 0.000 1.163 88 I CB 1.336 39.318 38.000 -0.029 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 7.057 127.429 120.400 -0.046 0.000 2.454 89 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 89 D C 0.692 176.975 176.300 -0.028 0.000 1.129 89 D CA -0.397 53.584 54.000 -0.032 0.000 0.877 89 D CB 1.417 42.199 40.800 -0.031 0.000 1.082 89 D HN 0.419 nan 8.370 nan 0.000 0.537 90 L N 2.270 123.482 121.223 -0.018 0.000 2.362 90 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 90 L C 2.328 179.193 176.870 -0.008 0.000 1.134 90 L CA 1.369 56.203 54.840 -0.010 0.000 0.807 90 L CB -0.483 41.575 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -4.108 110.439 114.554 -0.011 0.000 3.023 91 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 91 T C 1.271 175.965 174.700 -0.009 0.000 1.093 91 T CA 0.315 62.410 62.100 -0.009 0.000 1.129 91 T CB -0.083 68.779 68.868 -0.010 0.000 0.899 91 T HN 0.095 nan 8.240 nan 0.000 0.491 92 Q N 1.920 121.711 119.800 -0.014 0.000 3.026 92 Q HA 0.260 4.600 4.340 -0.000 0.000 0.258 92 Q C 1.199 177.190 176.000 -0.014 0.000 1.388 92 Q CA 0.030 55.824 55.803 -0.016 0.000 1.000 92 Q CB -0.018 28.706 28.738 -0.023 0.000 1.634 92 Q HN 0.411 nan 8.270 nan 0.000 0.571 93 T N 0.659 115.209 114.554 -0.007 0.000 2.685 93 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 93 T C 1.498 176.198 174.700 -0.001 0.000 1.034 93 T CA 1.920 64.019 62.100 -0.001 0.000 1.149 93 T CB 0.304 69.173 68.868 0.003 0.000 0.860 93 T HN 0.627 nan 8.240 nan 0.000 0.449 94 A N 1.066 123.884 122.820 -0.003 0.000 1.930 94 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 94 A C 1.178 178.758 177.584 -0.007 0.000 1.176 94 A CA 0.694 52.730 52.037 -0.001 0.000 0.632 94 A CB 0.146 19.146 19.000 0.000 0.000 0.819 94 A HN 0.469 nan 8.150 nan 0.000 0.445 95 N N -0.374 118.316 118.700 -0.017 0.000 2.750 95 N HA 0.224 4.964 4.740 -0.000 0.000 0.253 95 N C -2.571 172.908 175.510 -0.052 0.000 1.408 95 N CA -0.875 52.156 53.050 -0.032 0.000 0.780 95 N CB 1.383 39.854 38.487 -0.026 0.000 1.191 95 N HN 0.107 nan 8.380 nan 0.000 0.511 96 P HA -0.021 nan 4.420 nan 0.000 0.221 96 P C 0.470 177.690 177.300 -0.134 0.000 1.150 96 P CA 0.780 63.834 63.100 -0.077 0.000 0.800 96 P CB 0.583 32.247 31.700 -0.060 0.000 0.787 97 V N 0.210 120.001 119.914 -0.205 0.000 2.483 97 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 97 V C 0.289 176.258 176.094 -0.208 0.000 1.035 97 V CA -0.423 61.681 62.300 -0.328 0.000 0.896 97 V CB 1.475 32.856 31.823 -0.737 0.000 0.986 97 V HN 0.122 nan 8.190 nan 0.000 0.447 98 S N 4.622 120.229 115.700 -0.155 0.000 2.564 98 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 98 S C -1.237 173.361 174.600 -0.004 0.000 1.124 98 S CA -0.900 57.263 58.200 -0.062 0.000 0.869 98 S CB 1.636 64.817 63.200 -0.032 0.000 1.105 98 S HN 0.465 nan 8.310 nan 0.000 0.472 99 L N 2.349 123.605 121.223 0.055 0.000 2.331 99 L HA 0.802 5.142 4.340 -0.000 0.000 0.275 99 L C 0.029 176.967 176.870 0.114 0.000 1.022 99 L CA -0.627 54.293 54.840 0.134 0.000 0.812 99 L CB 2.022 44.192 42.059 0.185 0.000 1.257 99 L HN 1.016 nan 8.230 nan 0.000 0.435 100 S N 0.881 116.664 115.700 0.138 0.000 2.569 100 S HA 0.855 5.325 4.470 -0.000 0.000 0.280 100 S C -0.863 173.819 174.600 0.137 0.000 1.111 100 S CA -0.824 57.436 58.200 0.100 0.000 0.887 100 S CB 2.179 65.401 63.200 0.038 0.000 1.095 100 S HN 0.716 nan 8.310 nan 0.000 0.476 101 A N 1.697 124.579 122.820 0.103 0.000 2.273 101 A HA 0.756 5.076 4.320 -0.000 0.000 0.315 101 A C -0.268 177.382 177.584 0.110 0.000 1.256 101 A CA -0.630 51.474 52.037 0.112 0.000 0.851 101 A CB 0.478 19.520 19.000 0.070 0.000 1.172 101 A HN 0.840 nan 8.150 nan 0.000 0.508 102 E N 0.760 121.071 120.200 0.185 0.000 2.359 102 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 102 E C 0.541 177.283 176.600 0.236 0.000 0.920 102 E CA -0.260 56.227 56.400 0.145 0.000 0.788 102 E CB 1.615 31.328 29.700 0.022 0.000 1.279 102 E HN 0.660 nan 8.360 nan 0.000 0.438 103 T N -1.975 112.669 114.554 0.151 0.000 3.085 103 T HA 0.269 4.619 4.350 -0.000 0.000 0.263 103 T C 0.537 175.341 174.700 0.174 0.000 1.127 103 T CA 0.378 62.581 62.100 0.171 0.000 1.103 103 T CB 0.094 69.010 68.868 0.080 0.000 0.921 103 T HN 0.428 nan 8.240 nan 0.000 0.510 104 A N 0.903 123.728 122.820 0.008 0.000 2.593 104 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 104 A C -0.997 176.240 177.584 -0.579 0.000 1.126 104 A CA -0.953 50.826 52.037 -0.430 0.000 0.695 104 A CB 0.864 19.735 19.000 -0.215 0.000 1.290 104 A HN 0.123 nan 8.150 nan 0.000 0.414 105 N N 1.446 119.622 118.700 -0.873 0.000 2.399 105 N HA 0.070 4.810 4.740 -0.000 0.000 0.259 105 N C -0.669 174.829 175.510 -0.021 0.000 1.160 105 N CA 0.047 52.892 53.050 -0.342 0.000 0.946 105 N CB 0.060 38.359 38.487 -0.313 0.000 1.156 105 N HN 0.491 nan 8.380 nan 0.000 0.489 106 N N 1.419 120.296 118.700 0.295 0.000 2.321 106 N HA 0.034 4.774 4.740 -0.000 0.000 0.242 106 N C -0.572 175.026 175.510 0.147 0.000 1.141 106 N CA -0.096 53.017 53.050 0.105 0.000 0.864 106 N CB 0.236 38.668 38.487 -0.092 0.000 1.100 106 N HN 0.303 nan 8.380 nan 0.000 0.510 107 S N 1.951 117.770 115.700 0.199 0.000 2.544 107 S HA -0.032 4.438 4.470 -0.000 0.000 0.290 107 S C 1.372 176.024 174.600 0.088 0.000 1.276 107 S CA -0.154 58.138 58.200 0.155 0.000 1.075 107 S CB 0.339 63.604 63.200 0.108 0.000 0.849 107 S HN 0.527 nan 8.310 nan 0.000 0.494 108 N N 1.611 120.358 118.700 0.078 0.000 2.197 108 N HA 0.147 4.887 4.740 -0.000 0.000 0.201 108 N C 0.977 176.510 175.510 0.038 0.000 1.148 108 N CA 0.410 53.484 53.050 0.041 0.000 0.883 108 N CB -0.336 38.162 38.487 0.018 0.000 1.012 108 N HN 0.773 nan 8.380 nan 0.000 0.507 109 G N 0.297 109.140 108.800 0.071 0.000 2.233 109 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.270 109 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.270 109 G C -0.201 174.691 174.900 -0.012 0.000 1.011 109 G CA 0.536 45.693 45.100 0.095 0.000 0.762 109 G HN 0.327 nan 8.290 nan 0.000 0.511 110 V N 1.000 120.868 119.914 -0.078 0.000 2.529 110 V HA 0.130 4.250 4.120 -0.000 0.000 0.292 110 V C 0.886 176.665 176.094 -0.526 0.000 1.028 110 V CA 0.095 62.276 62.300 -0.197 0.000 1.074 110 V CB 1.397 33.151 31.823 -0.115 0.000 0.958 110 V HN 0.411 nan 8.190 nan 0.000 0.481 111 D N 5.243 125.261 120.400 -0.636 0.000 2.455 111 D HA 0.074 4.714 4.640 -0.000 0.000 0.234 111 D C 1.156 177.144 176.300 -0.520 0.000 1.224 111 D CA -0.239 53.145 54.000 -1.028 0.000 0.999 111 D CB 0.465 40.969 40.800 -0.492 0.000 1.072 111 D HN 0.608 nan 8.370 nan 0.000 0.514 112 I N 0.248 120.552 120.570 -0.443 0.000 3.111 112 I HA -0.002 4.168 4.170 -0.000 0.000 0.272 112 I C 1.034 177.137 176.117 -0.023 0.000 1.268 112 I CA 0.194 61.417 61.300 -0.128 0.000 1.467 112 I CB -0.041 37.937 38.000 -0.036 0.000 1.087 112 I HN 0.011 nan 8.210 nan 0.000 0.467 113 N N 1.411 120.134 118.700 0.039 0.000 2.392 113 N HA 0.009 4.749 4.740 -0.000 0.000 0.177 113 N C 1.013 176.547 175.510 0.039 0.000 1.066 113 N CA 0.542 53.641 53.050 0.081 0.000 0.895 113 N CB -0.050 38.534 38.487 0.162 0.000 0.988 113 N HN 0.512 nan 8.380 nan 0.000 0.457 114 N N -0.488 118.220 118.700 0.014 0.000 2.382 114 N HA 0.122 4.862 4.740 -0.000 0.000 0.200 114 N C 0.790 176.291 175.510 -0.014 0.000 1.122 114 N CA 0.309 53.364 53.050 0.008 0.000 0.870 114 N CB 1.597 40.097 38.487 0.022 0.000 1.176 114 N HN 0.086 nan 8.380 nan 0.000 0.474 115 G N -0.451 108.322 108.800 -0.044 0.000 3.022 115 G HA2 0.538 4.498 3.960 -0.000 0.000 0.284 115 G HA3 0.538 4.498 3.960 -0.000 0.000 0.284 115 G C -0.850 174.020 174.900 -0.049 0.000 1.375 115 G CA -0.165 44.908 45.100 -0.045 0.000 0.902 115 G HN -0.036 nan 8.290 nan 0.000 0.538 116 S N -1.564 114.111 115.700 -0.042 0.000 2.669 116 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 116 S C 0.510 175.080 174.600 -0.050 0.000 1.225 116 S CA 0.680 58.858 58.200 -0.037 0.000 0.991 116 S CB 1.087 64.271 63.200 -0.026 0.000 0.987 116 S HN 2.076 nan 8.310 nan 0.000 0.552 117 G N -0.534 108.241 108.800 -0.042 0.000 2.423 117 G HA2 0.042 4.002 3.960 -0.000 0.000 0.684 117 G HA3 0.042 4.002 3.960 -0.000 0.000 0.684 117 G C -1.571 173.304 174.900 -0.041 0.000 1.309 117 G CA -0.904 44.169 45.100 -0.044 0.000 0.950 117 G HN 0.747 nan 8.290 nan 0.000 0.587 118 V N 0.865 120.758 119.914 -0.035 0.000 2.394 118 V HA 0.587 4.707 4.120 -0.000 0.000 0.282 118 V C 0.491 176.573 176.094 -0.020 0.000 1.031 118 V CA -0.641 61.644 62.300 -0.026 0.000 0.881 118 V CB 1.281 33.090 31.823 -0.023 0.000 0.982 118 V HN 0.993 nan 8.190 nan 0.000 0.451 119 L N 6.575 127.795 121.223 -0.005 0.000 2.290 119 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 119 L C -0.064 176.843 176.870 0.063 0.000 1.078 119 L CA 0.305 55.161 54.840 0.027 0.000 0.815 119 L CB 0.441 42.537 42.059 0.062 0.000 1.162 119 L HN 0.577 nan 8.230 nan 0.000 0.435 120 K N 4.763 125.215 120.400 0.087 0.000 2.323 120 K HA 0.671 4.991 4.320 -0.000 0.000 0.259 120 K C -1.617 175.109 176.600 0.210 0.000 0.947 120 K CA -0.740 55.632 56.287 0.142 0.000 0.819 120 K CB 2.506 35.063 32.500 0.094 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 3.625 123.697 119.914 0.264 0.000 2.569 121 V HA 0.213 4.333 4.120 -0.000 0.000 0.301 121 V C -0.988 175.215 176.094 0.182 0.000 1.044 121 V CA -0.814 61.619 62.300 0.221 0.000 0.874 121 V CB 1.454 33.391 31.823 0.190 0.000 1.002 121 V HN 1.052 nan 8.190 nan 0.000 0.424 122 C N 7.100 126.380 119.300 -0.034 0.000 2.585 122 C HA 0.535 4.995 4.460 -0.000 0.000 0.406 122 C C 1.123 176.098 174.990 -0.025 0.000 1.312 122 C CA 0.202 59.022 59.018 -0.330 0.000 1.924 122 C CB -0.507 26.938 27.740 -0.492 0.000 2.578 122 C HN 0.980 nan 8.230 nan 0.000 0.580 123 F N 1.661 121.546 119.950 -0.108 0.000 2.834 123 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 123 F C -0.049 175.725 175.800 -0.044 0.000 1.056 123 F CA -0.367 57.594 58.000 -0.065 0.000 1.178 123 F CB -0.017 38.939 39.000 -0.073 0.000 1.037 123 F HN 0.347 nan 8.300 nan 0.000 0.580 124 D N 0.881 120.972 120.400 -0.516 0.000 2.756 124 D HA 0.535 5.175 4.640 -0.000 0.000 0.226 124 D C -1.176 174.954 176.300 -0.284 0.000 1.186 124 D CA -0.230 53.582 54.000 -0.313 0.000 0.845 124 D CB 3.046 43.652 40.800 -0.323 0.000 1.610 124 D HN 0.088 nan 8.370 nan 0.000 0.465 125 I N 1.649 122.091 120.570 -0.213 0.000 2.411 125 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 125 I C -0.658 175.320 176.117 -0.233 0.000 1.012 125 I CA -0.867 60.245 61.300 -0.313 0.000 1.119 125 I CB 1.873 39.671 38.000 -0.336 0.000 1.261 125 I HN -0.060 nan 8.210 nan 0.000 0.448 126 V N 4.910 124.685 119.914 -0.232 0.000 2.378 126 V HA 0.363 4.483 4.120 -0.000 0.000 0.288 126 V C 0.175 176.179 176.094 -0.150 0.000 1.016 126 V CA -0.432 61.776 62.300 -0.152 0.000 0.840 126 V CB 1.645 33.403 31.823 -0.109 0.000 0.994 126 V HN 0.690 nan 8.190 nan 0.000 0.431 127 T N 3.975 118.457 114.554 -0.121 0.000 2.837 127 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 127 T C 0.339 175.000 174.700 -0.066 0.000 0.984 127 T CA -0.347 61.695 62.100 -0.096 0.000 1.049 127 T CB 1.316 70.133 68.868 -0.085 0.000 0.947 127 T HN 0.892 nan 8.240 nan 0.000 0.472 128 T N -0.521 114.002 114.554 -0.052 0.000 2.930 128 T HA 0.778 5.128 4.350 -0.000 0.000 0.290 128 T C 0.361 175.045 174.700 -0.027 0.000 1.052 128 T CA -0.860 61.218 62.100 -0.037 0.000 1.017 128 T CB 1.645 70.494 68.868 -0.031 0.000 1.137 128 T HN 0.565 nan 8.240 nan 0.000 0.511 129 S N -0.074 115.613 115.700 -0.022 0.000 2.667 129 S HA 0.645 5.115 4.470 -0.000 0.000 0.292 129 S C 1.638 176.231 174.600 -0.013 0.000 1.108 129 S CA -0.284 57.906 58.200 -0.016 0.000 0.992 129 S CB 0.329 63.519 63.200 -0.015 0.000 1.269 129 S HN 1.150 nan 8.310 nan 0.000 0.528 130 G N -0.267 108.527 108.800 -0.010 0.000 2.572 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.216 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.216 130 G C 1.128 176.023 174.900 -0.008 0.000 1.133 130 G CA 1.052 46.147 45.100 -0.007 0.000 0.791 130 G HN 0.954 nan 8.290 nan 0.000 0.538 131 T N -4.134 110.414 114.554 -0.010 0.000 2.955 131 T HA 0.527 4.877 4.350 -0.000 0.000 0.251 131 T C 0.906 175.598 174.700 -0.014 0.000 1.002 131 T CA 0.905 62.998 62.100 -0.010 0.000 0.970 131 T CB 1.207 70.070 68.868 -0.009 0.000 1.091 131 T HN 0.623 nan 8.240 nan 0.000 0.495 132 G N 0.577 109.367 108.800 -0.017 0.000 2.489 132 G HA2 0.485 4.445 3.960 -0.000 0.000 0.305 132 G HA3 0.485 4.445 3.960 -0.000 0.000 0.305 132 G C -1.772 173.111 174.900 -0.029 0.000 1.311 132 G CA -0.460 44.626 45.100 -0.023 0.000 0.813 132 G HN 0.222 nan 8.290 nan 0.000 0.480 133 V N 1.227 121.119 119.914 -0.036 0.000 2.508 133 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 133 V C 1.679 177.749 176.094 -0.039 0.000 1.041 133 V CA 0.871 63.145 62.300 -0.044 0.000 1.016 133 V CB 0.866 32.655 31.823 -0.056 0.000 0.984 133 V HN 1.117 nan 8.190 nan 0.000 0.478 134 T N -0.049 114.481 114.554 -0.040 0.000 3.034 134 T HA 0.188 4.538 4.350 -0.000 0.000 0.248 134 T C 0.618 175.295 174.700 -0.038 0.000 1.040 134 T CA 0.533 62.612 62.100 -0.035 0.000 1.107 134 T CB 0.301 69.150 68.868 -0.030 0.000 0.932 134 T HN 0.843 nan 8.240 nan 0.000 0.474 135 S N -0.249 115.422 115.700 -0.048 0.000 2.565 135 S HA 0.624 5.094 4.470 -0.000 0.000 0.269 135 S C -1.378 173.184 174.600 -0.063 0.000 1.153 135 S CA -0.807 57.363 58.200 -0.050 0.000 0.835 135 S CB 1.882 65.055 63.200 -0.045 0.000 1.122 135 S HN 0.214 nan 8.310 nan 0.000 0.462 136 T N 1.550 116.069 114.554 -0.057 0.000 2.916 136 T HA 0.664 5.014 4.350 -0.000 0.000 0.298 136 T C -1.279 173.391 174.700 -0.051 0.000 1.031 136 T CA -0.746 61.316 62.100 -0.062 0.000 0.993 136 T CB 1.678 70.515 68.868 -0.052 0.000 1.045 136 T HN 0.770 nan 8.240 nan 0.000 0.454 137 K N 3.510 123.873 120.400 -0.061 0.000 2.471 137 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 137 K C -2.829 173.748 176.600 -0.037 0.000 0.938 137 K CA -2.231 54.029 56.287 -0.045 0.000 0.796 137 K CB 1.880 34.350 32.500 -0.050 0.000 1.161 137 K HN 0.255 nan 8.250 nan 0.000 0.425 138 P HA 0.160 nan 4.420 nan 0.000 0.276 138 P C -0.256 177.049 177.300 0.008 0.000 1.244 138 P CA -0.567 62.541 63.100 0.013 0.000 0.801 138 P CB 0.756 32.472 31.700 0.027 0.000 1.006 139 I N 1.506 122.091 120.570 0.024 0.000 2.575 139 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 139 I C 1.154 177.287 176.117 0.027 0.000 1.085 139 I CA -0.552 60.765 61.300 0.028 0.000 1.403 139 I CB 1.124 39.147 38.000 0.039 0.000 1.409 139 I HN 0.126 nan 8.210 nan 0.000 0.557 140 V N 7.136 127.061 119.914 0.019 0.000 2.763 140 V HA -0.046 4.074 4.120 -0.000 0.000 0.306 140 V C 0.355 176.454 176.094 0.008 0.000 1.059 140 V CA 0.004 62.310 62.300 0.009 0.000 1.138 140 V CB 0.686 32.514 31.823 0.008 0.000 0.940 140 V HN 0.756 nan 8.190 nan 0.000 0.489 141 Q N 4.401 124.199 119.800 -0.004 0.000 2.390 141 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 141 Q C -0.404 175.589 176.000 -0.012 0.000 0.996 141 Q CA -0.233 55.562 55.803 -0.012 0.000 0.899 141 Q CB 1.207 29.927 28.738 -0.030 0.000 1.216 141 Q HN 0.798 nan 8.270 nan 0.000 0.465 142 T N 1.590 116.140 114.554 -0.007 0.000 2.806 142 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 142 T C 0.019 174.711 174.700 -0.013 0.000 0.966 142 T CA -0.369 61.727 62.100 -0.007 0.000 1.060 142 T CB 0.898 69.766 68.868 -0.001 0.000 0.927 142 T HN 0.291 nan 8.240 nan 0.000 0.485 143 S N 2.795 118.487 115.700 -0.013 0.000 2.448 143 S HA 0.361 4.831 4.470 -0.000 0.000 0.320 143 S C 0.171 174.765 174.600 -0.011 0.000 1.071 143 S CA -0.741 57.450 58.200 -0.015 0.000 1.113 143 S CB 0.708 63.898 63.200 -0.016 0.000 0.972 143 S HN 0.665 nan 8.310 nan 0.000 0.465 144 T N 5.319 119.865 114.554 -0.012 0.000 2.762 144 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 144 T C -0.121 174.574 174.700 -0.008 0.000 0.977 144 T CA -0.283 61.812 62.100 -0.009 0.000 0.961 144 T CB -0.149 68.714 68.868 -0.008 0.000 0.944 144 T HN 0.360 nan 8.240 nan 0.000 0.481 145 L N 2.172 123.391 121.223 -0.006 0.000 2.303 145 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 145 L C 1.000 177.867 176.870 -0.004 0.000 1.011 145 L CA -0.999 53.838 54.840 -0.006 0.000 0.818 145 L CB 1.641 43.696 42.059 -0.007 0.000 1.326 145 L HN 0.394 nan 8.230 nan 0.000 0.435 146 D N -0.207 120.191 120.400 -0.003 0.000 2.634 146 D HA 0.027 4.667 4.640 -0.000 0.000 0.262 146 D C 0.186 176.485 176.300 -0.003 0.000 1.354 146 D CA 0.541 54.540 54.000 -0.002 0.000 1.028 146 D CB 0.647 41.447 40.800 -0.000 0.000 1.061 146 D HN 0.315 nan 8.370 nan 0.000 0.387 147 S N -0.281 115.417 115.700 -0.003 0.000 2.478 147 S HA 0.618 5.088 4.470 -0.000 0.000 0.312 147 S C -0.574 174.022 174.600 -0.006 0.000 1.094 147 S CA -0.668 57.529 58.200 -0.005 0.000 1.081 147 S CB 0.227 63.425 63.200 -0.004 0.000 1.007 147 S HN 0.186 nan 8.310 nan 0.000 0.475 148 I N 3.534 124.100 120.570 -0.007 0.000 2.404 148 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 148 I C -0.202 175.910 176.117 -0.009 0.000 0.992 148 I CA -0.479 60.816 61.300 -0.008 0.000 1.149 148 I CB 2.220 40.215 38.000 -0.009 0.000 1.315 148 I HN 0.467 nan 8.210 nan 0.000 0.446 149 S N 5.114 120.808 115.700 -0.009 0.000 2.474 149 S HA 0.576 5.046 4.470 -0.000 0.000 0.321 149 S C -0.638 173.956 174.600 -0.010 0.000 1.080 149 S CA -0.524 57.670 58.200 -0.010 0.000 1.106 149 S CB 1.756 64.951 63.200 -0.009 0.000 0.984 149 S HN 0.384 nan 8.310 nan 0.000 0.464 150 V N 3.776 123.683 119.914 -0.011 0.000 2.962 150 V HA 0.484 4.604 4.120 -0.000 0.000 0.313 150 V C -0.262 175.825 176.094 -0.012 0.000 1.099 150 V CA -0.699 61.594 62.300 -0.011 0.000 0.971 150 V CB 2.287 34.103 31.823 -0.011 0.000 1.028 150 V HN 0.829 nan 8.190 nan 0.000 0.430 151 N N 1.768 120.462 118.700 -0.011 0.000 2.245 151 N HA 0.167 4.907 4.740 -0.000 0.000 0.185 151 N C -0.258 175.245 175.510 -0.012 0.000 1.036 151 N CA 0.800 53.843 53.050 -0.012 0.000 0.857 151 N CB 0.254 38.735 38.487 -0.010 0.000 1.015 151 N HN 0.723 nan 8.380 nan 0.000 0.436 152 D N -0.077 120.317 120.400 -0.011 0.000 2.601 152 D HA 0.331 4.971 4.640 -0.000 0.000 0.230 152 D C -0.732 175.562 176.300 -0.010 0.000 1.106 152 D CA -0.306 53.688 54.000 -0.010 0.000 0.873 152 D CB 2.964 43.758 40.800 -0.009 0.000 1.515 152 D HN -0.056 nan 8.370 nan 0.000 0.468 153 M N 0.751 120.345 119.600 -0.010 0.000 2.446 153 M HA 0.329 4.809 4.480 -0.000 0.000 0.294 153 M C -1.749 174.546 176.300 -0.008 0.000 1.158 153 M CA -0.231 55.063 55.300 -0.009 0.000 0.899 153 M CB 2.373 34.967 32.600 -0.010 0.000 1.687 153 M HN 0.161 nan 8.290 nan 0.000 0.455 154 T N 3.461 118.010 114.554 -0.008 0.000 2.812 154 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 154 T C -1.036 173.659 174.700 -0.008 0.000 0.990 154 T CA -0.539 61.557 62.100 -0.007 0.000 0.960 154 T CB 1.566 70.430 68.868 -0.007 0.000 0.948 154 T HN 0.456 nan 8.240 nan 0.000 0.438 155 V N 3.289 123.199 119.914 -0.007 0.000 2.417 155 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 155 V C 1.212 177.302 176.094 -0.006 0.000 1.024 155 V CA -0.500 61.796 62.300 -0.007 0.000 0.861 155 V CB 1.594 33.413 31.823 -0.006 0.000 0.985 155 V HN 1.086 nan 8.190 nan 0.000 0.436 156 S N 2.880 118.576 115.700 -0.007 0.000 2.470 156 S HA 0.151 4.621 4.470 -0.000 0.000 0.222 156 S C 1.202 175.798 174.600 -0.006 0.000 1.024 156 S CA 0.491 58.687 58.200 -0.007 0.000 0.931 156 S CB 0.351 63.546 63.200 -0.008 0.000 0.791 156 S HN 0.830 nan 8.310 nan 0.000 0.513 157 G N 0.993 109.790 108.800 -0.005 0.000 3.223 157 G HA2 0.615 4.575 3.960 -0.000 0.000 0.198 157 G HA3 0.615 4.575 3.960 -0.000 0.000 0.198 157 G C -0.440 174.459 174.900 -0.003 0.000 1.980 157 G CA -0.184 44.914 45.100 -0.004 0.000 0.828 157 G HN 0.452 nan 8.290 nan 0.000 0.680 158 S N -1.018 114.681 115.700 -0.002 0.000 2.564 158 S HA 0.578 5.048 4.470 -0.000 0.000 0.274 158 S C -1.072 173.527 174.600 -0.001 0.000 1.124 158 S CA -0.377 57.822 58.200 -0.001 0.000 0.869 158 S CB 1.889 65.089 63.200 0.000 0.000 1.105 158 S HN 0.371 nan 8.310 nan 0.000 0.472 159 I N 1.898 122.468 120.570 -0.001 0.000 2.336 159 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 159 I C -0.630 175.487 176.117 -0.001 0.000 0.991 159 I CA -0.446 60.853 61.300 -0.002 0.000 1.227 159 I CB 1.320 39.318 38.000 -0.003 0.000 1.366 159 I HN 0.544 nan 8.210 nan 0.000 0.466 160 D N 6.647 127.046 120.400 -0.000 0.000 2.317 160 D HA 0.432 5.072 4.640 -0.000 0.000 0.234 160 D C -0.571 175.729 176.300 -0.001 0.000 1.112 160 D CA -0.328 53.673 54.000 0.001 0.000 0.840 160 D CB 1.119 41.920 40.800 0.002 0.000 1.078 160 D HN 0.305 nan 8.370 nan 0.000 0.486 161 V N 1.711 121.624 119.914 -0.001 0.000 2.881 161 V HA 0.784 4.904 4.120 -0.000 0.000 0.316 161 V C -2.396 173.696 176.094 -0.004 0.000 1.070 161 V CA -2.135 60.163 62.300 -0.005 0.000 0.976 161 V CB 1.103 32.921 31.823 -0.007 0.000 1.038 161 V HN 0.408 nan 8.190 nan 0.000 0.446 162 P HA 0.390 nan 4.420 nan 0.000 0.269 162 P C -0.950 176.345 177.300 -0.008 0.000 1.209 162 P CA -0.000 63.096 63.100 -0.006 0.000 0.776 162 P CB 0.751 32.444 31.700 -0.012 0.000 0.876 163 V N 3.397 123.313 119.914 0.004 0.000 2.588 163 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 163 V C -0.311 175.806 176.094 0.038 0.000 1.042 163 V CA -0.506 61.804 62.300 0.015 0.000 0.877 163 V CB 1.830 33.667 31.823 0.025 0.000 0.996 163 V HN 0.429 nan 8.190 nan 0.000 0.425 164 Q N 1.802 121.639 119.800 0.063 0.000 2.375 164 Q HA 0.767 5.107 4.340 -0.000 0.000 0.271 164 Q C -0.313 175.886 176.000 0.331 0.000 1.074 164 Q CA -0.485 55.414 55.803 0.159 0.000 0.808 164 Q CB 2.500 31.297 28.738 0.099 0.000 1.327 164 Q HN 0.999 nan 8.270 nan 0.000 0.441 165 T N -0.844 113.893 114.554 0.305 0.000 2.908 165 T HA 0.851 5.201 4.350 -0.000 0.000 0.290 165 T C -1.295 173.419 174.700 0.022 0.000 1.034 165 T CA -0.863 61.354 62.100 0.196 0.000 1.010 165 T CB 1.261 70.183 68.868 0.089 0.000 1.068 165 T HN 0.419 nan 8.240 nan 0.000 0.481 166 L N 1.017 122.089 121.223 -0.252 0.000 2.526 166 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 166 L C -0.970 175.757 176.870 -0.238 0.000 0.943 166 L CA -0.127 54.479 54.840 -0.390 0.000 0.859 166 L CB 2.462 43.920 42.059 -1.002 0.000 1.313 166 L HN 0.940 nan 8.230 nan 0.000 0.406 167 T N 4.020 118.501 114.554 -0.121 0.000 2.771 167 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 167 T C -0.810 173.872 174.700 -0.030 0.000 0.982 167 T CA -0.366 61.706 62.100 -0.047 0.000 0.978 167 T CB 1.397 70.258 68.868 -0.012 0.000 0.930 167 T HN 0.364 nan 8.240 nan 0.000 0.447 168 V N 3.814 123.732 119.914 0.007 0.000 2.409 168 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 168 V C -0.001 176.139 176.094 0.078 0.000 1.020 168 V CA -0.906 61.419 62.300 0.041 0.000 0.848 168 V CB 1.719 33.572 31.823 0.051 0.000 0.990 168 V HN 0.755 nan 8.190 nan 0.000 0.430 169 E N 3.534 123.777 120.200 0.072 0.000 1.924 169 E HA 0.311 4.661 4.350 -0.000 0.000 0.261 169 E C 1.082 177.736 176.600 0.090 0.000 1.088 169 E CA -0.092 56.353 56.400 0.075 0.000 0.909 169 E CB 1.369 31.101 29.700 0.053 0.000 1.112 169 E HN 0.782 nan 8.360 nan 0.000 0.425 170 A N 2.515 125.399 122.820 0.107 0.000 2.070 170 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 170 A C 1.145 178.787 177.584 0.097 0.000 1.159 170 A CA 1.153 53.261 52.037 0.119 0.000 0.656 170 A CB -0.213 18.870 19.000 0.139 0.000 0.800 170 A HN 0.685 nan 8.150 nan 0.000 0.453 171 G N -1.943 106.893 108.800 0.060 0.000 2.515 171 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 171 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 171 G C -0.114 174.765 174.900 -0.036 0.000 1.274 171 G CA -0.043 45.071 45.100 0.024 0.000 0.874 171 G HN 1.012 nan 8.290 nan 0.000 0.631 172 N N -1.292 117.365 118.700 -0.072 0.000 2.753 172 N HA -0.030 4.710 4.740 -0.000 0.000 0.251 172 N C 1.757 177.183 175.510 -0.140 0.000 1.097 172 N CA 2.558 55.522 53.050 -0.145 0.000 0.786 172 N CB -0.979 37.359 38.487 -0.249 0.000 1.137 172 N HN 2.605 nan 8.380 nan 0.000 0.566 173 G N -1.560 107.197 108.800 -0.072 0.000 2.195 173 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 173 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 173 G C -0.003 174.893 174.900 -0.008 0.000 0.984 173 G CA 0.179 45.254 45.100 -0.042 0.000 0.633 173 G HN 0.476 nan 8.290 nan 0.000 0.525 174 L N 1.303 122.516 121.223 -0.016 0.000 2.380 174 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 174 L C 0.267 177.213 176.870 0.127 0.000 1.138 174 L CA 0.006 54.877 54.840 0.051 0.000 0.832 174 L CB 1.287 43.369 42.059 0.038 0.000 1.124 174 L HN 0.372 nan 8.230 nan 0.000 0.454 175 Q N 4.832 124.754 119.800 0.204 0.000 2.353 175 Q HA 0.578 4.918 4.340 -0.000 0.000 0.268 175 Q C -1.912 174.268 176.000 0.300 0.000 1.045 175 Q CA -0.747 55.191 55.803 0.225 0.000 0.811 175 Q CB 1.566 30.438 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.763 124.121 121.223 0.225 0.000 2.341 176 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 176 L C -0.492 176.446 176.870 0.115 0.000 1.005 176 L CA -0.859 54.081 54.840 0.167 0.000 0.818 176 L CB 1.893 44.025 42.059 0.121 0.000 1.259 176 L HN 0.545 nan 8.230 nan 0.000 0.418 177 Q N 4.077 123.946 119.800 0.116 0.000 2.381 177 Q HA 0.456 4.796 4.340 -0.000 0.000 0.263 177 Q C -1.597 174.413 176.000 0.017 0.000 1.030 177 Q CA -0.734 55.123 55.803 0.089 0.000 0.772 177 Q CB 1.653 30.514 28.738 0.205 0.000 1.232 177 Q HN 0.521 nan 8.270 nan 0.000 0.476 178 L N 2.623 123.818 121.223 -0.048 0.000 2.295 178 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 178 L C 0.155 177.076 176.870 0.085 0.000 1.035 178 L CA -0.170 54.662 54.840 -0.014 0.000 0.806 178 L CB 1.927 43.934 42.059 -0.086 0.000 1.214 178 L HN 0.389 nan 8.230 nan 0.000 0.426 179 T N 2.650 117.287 114.554 0.139 0.000 2.809 179 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 179 T C -0.539 174.243 174.700 0.137 0.000 0.992 179 T CA -0.732 61.465 62.100 0.161 0.000 0.957 179 T CB 1.202 70.113 68.868 0.071 0.000 0.942 179 T HN 0.419 nan 8.240 nan 0.000 0.439 180 K N 3.239 123.731 120.400 0.152 0.000 2.274 180 K HA 0.490 4.809 4.320 -0.000 0.000 0.262 180 K C -0.839 175.725 176.600 -0.062 0.000 0.961 180 K CA -0.760 55.490 56.287 -0.061 0.000 0.833 180 K CB 0.779 33.053 32.500 -0.376 0.000 1.102 180 K HN 0.420 nan 8.250 nan 0.000 0.436 181 K N 2.882 123.245 120.400 -0.063 0.000 2.324 181 K HA 0.172 4.492 4.320 -0.000 0.000 0.253 181 K C -0.243 176.335 176.600 -0.038 0.000 0.932 181 K CA -0.872 55.393 56.287 -0.037 0.000 0.799 181 K CB 1.427 33.916 32.500 -0.017 0.000 1.154 181 K HN 0.797 nan 8.250 nan 0.000 0.425 182 N N 1.924 120.604 118.700 -0.033 0.000 2.713 182 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 182 N C -0.412 175.070 175.510 -0.046 0.000 1.117 182 N CA 1.227 54.259 53.050 -0.031 0.000 0.770 182 N CB -0.926 37.551 38.487 -0.017 0.000 1.137 182 N HN 0.922 nan 8.380 nan 0.000 0.566 183 N N -1.921 116.733 118.700 -0.077 0.000 2.800 183 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 183 N C 0.037 175.496 175.510 -0.085 0.000 1.078 183 N CA 1.581 54.567 53.050 -0.107 0.000 0.804 183 N CB -0.937 37.503 38.487 -0.079 0.000 1.135 183 N HN 0.790 nan 8.380 nan 0.000 0.565 184 D N -0.746 119.622 120.400 -0.053 0.000 2.954 184 D HA 0.138 4.778 4.640 -0.000 0.000 0.266 184 D C 0.102 176.433 176.300 0.052 0.000 1.277 184 D CA -0.080 53.928 54.000 0.012 0.000 1.130 184 D CB 0.042 40.857 40.800 0.026 0.000 1.440 184 D HN 0.100 nan 8.370 nan 0.000 0.427 185 L N 2.532 123.787 121.223 0.054 0.000 2.313 185 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 185 L C -1.039 175.724 176.870 -0.178 0.000 1.092 185 L CA -0.170 54.665 54.840 -0.009 0.000 0.831 185 L CB 1.146 43.230 42.059 0.041 0.000 1.159 185 L HN -0.091 nan 8.230 nan 0.000 0.442 186 V N 6.852 126.534 119.914 -0.387 0.000 2.495 186 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 186 V C 0.053 175.925 176.094 -0.370 0.000 1.031 186 V CA -0.555 61.475 62.300 -0.449 0.000 0.871 186 V CB 1.720 33.023 31.823 -0.867 0.000 0.988 186 V HN 0.594 nan 8.190 nan 0.000 0.432 187 I N 4.433 124.892 120.570 -0.186 0.000 2.389 187 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 187 I C -0.622 175.435 176.117 -0.100 0.000 0.999 187 I CA -0.769 60.449 61.300 -0.137 0.000 1.129 187 I CB 2.029 39.971 38.000 -0.097 0.000 1.288 187 I HN 0.280 nan 8.210 nan 0.000 0.444 188 V N 7.138 126.974 119.914 -0.131 0.000 2.394 188 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 188 V C 0.087 175.968 176.094 -0.355 0.000 1.031 188 V CA -0.609 61.570 62.300 -0.201 0.000 0.881 188 V CB 1.445 33.133 31.823 -0.225 0.000 0.982 188 V HN 0.663 nan 8.190 nan 0.000 0.451 189 R N 3.987 124.319 120.500 -0.280 0.000 2.343 189 R HA 0.545 4.885 4.340 -0.000 0.000 0.320 189 R C -1.286 174.773 176.300 -0.402 0.000 0.956 189 R CA -0.400 55.511 56.100 -0.315 0.000 0.836 189 R CB 1.378 31.646 30.300 -0.054 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.081 122.850 119.950 -0.302 0.000 2.396 190 F HA 0.412 4.939 4.527 -0.000 0.000 0.343 190 F C 0.203 175.647 175.800 -0.593 0.000 1.104 190 F CA 0.010 57.883 58.000 -0.210 0.000 1.161 190 F CB 0.467 39.479 39.000 0.020 0.000 1.146 190 F HN 0.323 nan 8.300 nan 0.000 0.522 191 F N -0.254 119.882 119.950 0.310 0.000 2.726 191 F HA 0.759 5.286 4.527 -0.000 0.000 0.324 191 F C 0.648 176.540 175.800 0.153 0.000 1.140 191 F CA -0.647 57.467 58.000 0.190 0.000 0.964 191 F CB 1.015 40.089 39.000 0.122 0.000 1.399 191 F HN 0.713 nan 8.300 nan 0.000 0.491 192 G N 0.565 109.568 108.800 0.338 0.000 2.632 192 G HA2 0.129 4.089 3.960 -0.000 0.000 0.224 192 G HA3 0.129 4.089 3.960 -0.000 0.000 0.224 192 G C -1.159 173.817 174.900 0.126 0.000 1.341 192 G CA -0.434 44.774 45.100 0.181 0.000 0.880 192 G HN 0.963 nan 8.290 nan 0.000 0.566 193 S N -1.245 114.489 115.700 0.058 0.000 2.614 193 S HA 0.580 5.050 4.470 -0.000 0.000 0.275 193 S C -0.214 174.354 174.600 -0.054 0.000 1.161 193 S CA -0.255 57.958 58.200 0.022 0.000 0.969 193 S CB 2.008 65.220 63.200 0.021 0.000 1.059 193 S HN 1.223 nan 8.310 nan 0.000 0.482 194 V N 3.317 123.168 119.914 -0.105 0.000 2.567 194 V HA 0.853 4.973 4.120 -0.000 0.000 0.289 194 V C 0.220 176.154 176.094 -0.267 0.000 1.049 194 V CA -0.313 61.835 62.300 -0.253 0.000 0.969 194 V CB 1.423 32.964 31.823 -0.471 0.000 0.995 194 V HN 1.032 nan 8.190 nan 0.000 0.471 195 S N 1.968 117.487 115.700 -0.302 0.000 2.570 195 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 195 S C -0.531 173.888 174.600 -0.302 0.000 1.149 195 S CA -0.839 57.198 58.200 -0.272 0.000 0.837 195 S CB 1.163 64.252 63.200 -0.184 0.000 1.124 195 S HN 0.874 nan 8.310 nan 0.000 0.465 196 N N -0.553 117.980 118.700 -0.277 0.000 2.696 196 N HA -0.182 4.558 4.740 -0.000 0.000 0.256 196 N C -1.097 174.206 175.510 -0.346 0.000 1.031 196 N CA 0.899 53.785 53.050 -0.272 0.000 0.730 196 N CB -1.376 36.984 38.487 -0.211 0.000 0.894 196 N HN 0.759 nan 8.380 nan 0.000 0.544 197 I N -0.109 120.203 120.570 -0.429 0.000 2.802 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.298 197 I C -1.085 174.781 176.117 -0.418 0.000 1.176 197 I CA -0.420 60.577 61.300 -0.505 0.000 1.025 197 I CB 2.016 39.539 38.000 -0.794 0.000 1.243 197 I HN 0.106 nan 8.210 nan 0.000 0.424 198 Q N 4.608 124.203 119.800 -0.342 0.000 2.348 198 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 198 Q C -1.070 175.050 176.000 0.200 0.000 1.067 198 Q CA -1.170 54.539 55.803 -0.155 0.000 0.839 198 Q CB 2.004 30.463 28.738 -0.464 0.000 1.354 198 Q HN 0.525 nan 8.270 nan 0.000 0.447 199 K N -0.112 120.444 120.400 0.261 0.000 2.484 199 K HA 0.209 4.529 4.320 -0.000 0.000 0.280 199 K C 0.624 177.163 176.600 -0.101 0.000 1.013 199 K CA 0.714 57.089 56.287 0.146 0.000 1.029 199 K CB 0.025 32.658 32.500 0.222 0.000 0.902 199 K HN 0.837 nan 8.250 nan 0.000 0.481 200 G N 2.229 110.481 108.800 -0.914 0.000 2.199 200 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 200 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 200 G C -0.665 173.923 174.900 -0.520 0.000 0.982 200 G CA -0.022 44.392 45.100 -1.142 0.000 0.632 200 G HN 0.677 nan 8.290 nan 0.000 0.529 201 W N 1.241 122.327 121.300 -0.357 0.000 2.261 201 W HA 0.615 5.275 4.660 -0.000 0.000 0.323 201 W C 0.641 177.064 176.519 -0.160 0.000 1.243 201 W CA -0.763 56.470 57.345 -0.187 0.000 1.210 201 W CB 0.350 29.738 29.460 -0.120 0.000 1.149 201 W HN 0.261 nan 8.180 nan 0.000 0.562 202 N N 2.723 121.447 118.700 0.039 0.000 2.513 202 N HA 0.150 4.890 4.740 -0.000 0.000 0.268 202 N C 0.032 175.606 175.510 0.107 0.000 1.180 202 N CA -0.260 52.804 53.050 0.025 0.000 0.948 202 N CB 0.448 38.953 38.487 0.031 0.000 1.083 202 N HN 0.234 nan 8.380 nan 0.000 0.455 203 M N 1.693 121.338 119.600 0.076 0.000 2.243 203 M HA 0.034 4.514 4.480 -0.000 0.000 0.341 203 M C 1.417 177.788 176.300 0.118 0.000 1.130 203 M CA -0.155 55.190 55.300 0.075 0.000 1.162 203 M CB 0.891 33.532 32.600 0.067 0.000 1.497 203 M HN 0.704 nan 8.290 nan 0.000 0.456 204 S N 0.488 116.237 115.700 0.083 0.000 2.603 204 S HA 0.084 4.554 4.470 -0.000 0.000 0.229 204 S C 0.794 175.460 174.600 0.110 0.000 0.972 204 S CA 0.253 58.511 58.200 0.096 0.000 0.935 204 S CB -0.414 62.810 63.200 0.040 0.000 0.769 204 S HN 0.877 nan 8.310 nan 0.000 0.536 205 G N 0.765 109.643 108.800 0.130 0.000 2.849 205 G HA2 0.494 4.454 3.960 -0.000 0.000 0.174 205 G HA3 0.494 4.454 3.960 -0.000 0.000 0.174 205 G C -0.650 174.376 174.900 0.211 0.000 1.370 205 G CA -0.578 44.600 45.100 0.130 0.000 1.040 205 G HN 0.287 nan 8.290 nan 0.000 0.582 206 T N 1.018 115.678 114.554 0.177 0.000 2.916 206 T HA 0.184 4.534 4.350 -0.000 0.000 0.303 206 T C -0.652 174.262 174.700 0.358 0.000 1.025 206 T CA 0.145 62.368 62.100 0.205 0.000 1.142 206 T CB 0.515 69.456 68.868 0.121 0.000 0.947 206 T HN 0.257 nan 8.240 nan 0.000 0.544 207 W N 2.001 123.325 121.300 0.040 0.000 2.215 207 W HA 0.406 5.066 4.660 -0.000 0.000 0.342 207 W C -0.123 176.427 176.519 0.053 0.000 1.237 207 W CA -1.292 56.083 57.345 0.049 0.000 1.283 207 W CB 0.042 29.530 29.460 0.047 0.000 1.131 207 W HN 0.287 nan 8.180 nan 0.000 0.606 208 V N 3.651 123.712 119.914 0.246 0.000 2.585 208 V HA -0.094 4.026 4.120 -0.000 0.000 0.296 208 V C 0.228 176.451 176.094 0.215 0.000 1.035 208 V CA -0.324 62.083 62.300 0.179 0.000 1.084 208 V CB -0.236 31.676 31.823 0.150 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.328 123.838 120.400 0.183 0.000 2.472 209 D HA 0.027 4.667 4.640 -0.000 0.000 0.237 209 D C 1.218 177.671 176.300 0.255 0.000 1.141 209 D CA 0.105 54.228 54.000 0.205 0.000 0.875 209 D CB 0.427 41.342 40.800 0.192 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.559 123.181 120.500 0.202 0.000 2.134 210 R HA -0.182 4.158 4.340 -0.000 0.000 0.248 210 R C -0.902 175.504 176.300 0.177 0.000 1.143 210 R CA 1.594 57.799 56.100 0.174 0.000 0.957 210 R CB -0.809 29.567 30.300 0.127 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.108 nan 4.420 nan 0.000 0.225 211 P C 0.216 177.497 177.300 -0.032 0.000 1.148 211 P CA 1.263 64.408 63.100 0.074 0.000 0.779 211 P CB 0.048 31.785 31.700 0.062 0.000 0.780 212 F N -1.544 118.474 119.950 0.114 0.000 2.678 212 F HA 0.200 4.727 4.527 -0.000 0.000 0.305 212 F C 1.201 177.133 175.800 0.221 0.000 1.090 212 F CA -0.406 57.689 58.000 0.158 0.000 1.272 212 F CB 0.141 39.233 39.000 0.153 0.000 1.060 212 F HN -0.388 nan 8.300 nan 0.000 0.576 213 R N 2.723 123.400 120.500 0.294 0.000 2.442 213 R HA 0.149 4.489 4.340 -0.000 0.000 0.291 213 R C -2.350 174.062 176.300 0.186 0.000 1.069 213 R CA -1.471 54.752 56.100 0.205 0.000 1.022 213 R CB -0.183 30.208 30.300 0.151 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.076 nan 4.420 nan 0.000 0.276 214 P C -0.313 177.036 177.300 0.082 0.000 1.252 214 P CA -0.208 62.975 63.100 0.137 0.000 0.802 214 P CB 1.168 32.865 31.700 -0.004 0.000 1.035 215 A N 1.316 124.190 122.820 0.090 0.000 2.014 215 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 215 A C 1.173 178.782 177.584 0.041 0.000 1.163 215 A CA 1.491 53.564 52.037 0.061 0.000 0.652 215 A CB -0.743 18.292 19.000 0.059 0.000 0.808 215 A HN 0.744 nan 8.150 nan 0.000 0.449 216 A N -1.401 121.441 122.820 0.038 0.000 2.454 216 A HA 0.584 4.904 4.320 -0.000 0.000 0.302 216 A C -0.179 177.398 177.584 -0.013 0.000 1.079 216 A CA -0.324 51.723 52.037 0.017 0.000 0.731 216 A CB 0.800 19.816 19.000 0.026 0.000 1.299 216 A HN 0.878 nan 8.150 nan 0.000 0.413 217 V N 1.805 121.706 119.914 -0.021 0.000 2.644 217 V HA 0.156 4.276 4.120 -0.000 0.000 0.305 217 V C -0.598 175.461 176.094 -0.058 0.000 1.053 217 V CA 0.700 62.976 62.300 -0.040 0.000 1.186 217 V CB 0.571 32.386 31.823 -0.014 0.000 0.895 217 V HN 0.772 nan 8.190 nan 0.000 0.490 218 Q N 4.950 124.685 119.800 -0.109 0.000 2.325 218 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 218 Q C -0.641 175.331 176.000 -0.047 0.000 1.020 218 Q CA -0.237 55.491 55.803 -0.125 0.000 0.785 218 Q CB 1.907 30.446 28.738 -0.332 0.000 1.259 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.373 119.069 115.700 -0.006 0.000 2.430 219 S HA 0.499 4.969 4.470 -0.000 0.000 0.289 219 S C 0.061 174.694 174.600 0.055 0.000 1.143 219 S CA -0.514 57.731 58.200 0.075 0.000 1.067 219 S CB 0.310 63.461 63.200 -0.082 0.000 0.964 219 S HN 0.354 nan 8.310 nan 0.000 0.485 220 L N 3.722 125.042 121.223 0.162 0.000 2.305 220 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 220 L C -0.408 176.554 176.870 0.154 0.000 1.013 220 L CA -0.974 53.968 54.840 0.170 0.000 0.819 220 L CB 1.362 43.576 42.059 0.258 0.000 1.227 220 L HN 0.297 nan 8.230 nan 0.000 0.417 221 V N 2.420 122.337 119.914 0.005 0.000 2.555 221 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 221 V C 0.810 176.729 176.094 -0.292 0.000 1.044 221 V CA -0.090 62.099 62.300 -0.185 0.000 1.026 221 V CB 1.090 32.813 31.823 -0.168 0.000 0.981 221 V HN 0.911 nan 8.190 nan 0.000 0.480 222 G N 2.474 110.667 108.800 -1.012 0.000 2.630 222 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 222 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 222 G C -1.491 172.799 174.900 -1.016 0.000 1.285 222 G CA -0.462 43.850 45.100 -1.314 0.000 0.958 222 G HN 0.741 nan 8.290 nan 0.000 0.479 223 H N -0.285 118.468 119.070 -0.528 0.000 2.768 223 H HA 0.489 5.045 4.556 -0.000 0.000 0.371 223 H C -1.245 174.030 175.328 -0.089 0.000 1.151 223 H CA -0.623 55.273 56.048 -0.255 0.000 1.165 223 H CB 1.957 31.658 29.762 -0.102 0.000 1.722 223 H HN 0.193 nan 8.280 nan 0.000 0.543 224 F N 2.214 121.866 119.950 -0.496 0.000 2.404 224 F HA 0.327 4.854 4.527 -0.000 0.000 0.358 224 F C 0.952 176.524 175.800 -0.381 0.000 1.120 224 F CA -0.411 57.427 58.000 -0.270 0.000 1.144 224 F CB 0.782 39.696 39.000 -0.144 0.000 1.133 224 F HN 0.534 nan 8.300 nan 0.000 0.495 225 A N 2.824 125.710 122.820 0.110 0.000 2.566 225 A HA 0.400 4.720 4.320 -0.000 0.000 0.245 225 A C 1.360 179.022 177.584 0.131 0.000 1.056 225 A CA 0.625 52.757 52.037 0.159 0.000 0.757 225 A CB -0.760 18.338 19.000 0.164 0.000 0.979 225 A HN 1.602 nan 8.150 nan 0.000 0.508 226 G N 2.249 111.150 108.800 0.168 0.000 2.162 226 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 226 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 226 G C 0.322 175.292 174.900 0.117 0.000 0.976 226 G CA 0.774 45.952 45.100 0.129 0.000 0.655 226 G HN 0.982 nan 8.290 nan 0.000 0.533 227 R N -0.584 119.993 120.500 0.128 0.000 2.939 227 R HA 0.545 4.885 4.340 -0.000 0.000 0.254 227 R C 0.027 176.455 176.300 0.213 0.000 1.123 227 R CA -0.267 55.898 56.100 0.108 0.000 1.020 227 R CB 0.690 31.023 30.300 0.055 0.000 1.206 227 R HN 0.159 nan 8.270 nan 0.000 0.491 228 D N -1.099 119.410 120.400 0.183 0.000 2.368 228 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 228 D C 0.057 176.492 176.300 0.226 0.000 1.112 228 D CA -0.180 53.958 54.000 0.230 0.000 0.834 228 D CB 0.182 41.064 40.800 0.136 0.000 0.953 228 D HN 0.467 nan 8.370 nan 0.000 0.505 229 T N -1.885 112.794 114.554 0.208 0.000 2.929 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 229 T C 0.246 175.125 174.700 0.299 0.000 1.014 229 T CA -0.653 61.604 62.100 0.262 0.000 1.051 229 T CB 1.889 70.920 68.868 0.272 0.000 1.028 229 T HN 0.142 nan 8.240 nan 0.000 0.485 230 S N 0.792 116.654 115.700 0.271 0.000 2.697 230 S HA 0.915 5.385 4.470 -0.000 0.000 0.289 230 S C -1.022 173.616 174.600 0.064 0.000 1.149 230 S CA -1.073 57.149 58.200 0.036 0.000 0.850 230 S CB 1.379 64.578 63.200 -0.002 0.000 1.151 230 S HN 1.154 nan 8.310 nan 0.000 0.491 231 F N -1.676 118.083 119.950 -0.319 0.000 2.715 231 F HA 0.822 5.349 4.527 -0.000 0.000 0.318 231 F C -0.811 174.798 175.800 -0.318 0.000 1.141 231 F CA -0.960 56.803 58.000 -0.394 0.000 0.950 231 F CB 1.229 39.803 39.000 -0.710 0.000 1.374 231 F HN 1.032 nan 8.300 nan 0.000 0.477 232 H N 0.548 119.418 119.070 -0.333 0.000 2.961 232 H HA 0.738 5.294 4.556 -0.000 0.000 0.371 232 H C -1.886 173.381 175.328 -0.101 0.000 1.190 232 H CA -1.027 54.865 56.048 -0.261 0.000 1.138 232 H CB 2.219 31.877 29.762 -0.173 0.000 1.816 232 H HN 1.031 nan 8.280 nan 0.000 0.551 233 I N -0.231 120.367 120.570 0.047 0.000 2.740 233 I HA 0.493 4.663 4.170 -0.000 0.000 0.303 233 I C -1.195 175.054 176.117 0.220 0.000 1.044 233 I CA -0.854 60.497 61.300 0.085 0.000 1.064 233 I CB 2.295 40.430 38.000 0.226 0.000 1.249 233 I HN 0.283 nan 8.210 nan 0.000 0.433 234 D N 5.193 125.716 120.400 0.206 0.000 2.303 234 D HA 0.510 5.150 4.640 -0.000 0.000 0.236 234 D C -0.457 175.877 176.300 0.057 0.000 1.068 234 D CA 0.068 54.173 54.000 0.176 0.000 0.830 234 D CB 2.100 43.050 40.800 0.251 0.000 1.109 234 D HN 0.488 nan 8.370 nan 0.000 0.496 235 I N 3.095 123.653 120.570 -0.021 0.000 2.301 235 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 235 I C 0.422 176.470 176.117 -0.116 0.000 1.046 235 I CA -0.592 60.649 61.300 -0.097 0.000 1.282 235 I CB 0.336 38.225 38.000 -0.185 0.000 1.409 235 I HN 0.046 nan 8.210 nan 0.000 0.484 236 N N 8.258 126.887 118.700 -0.118 0.000 2.513 236 N HA 0.192 4.932 4.740 -0.000 0.000 0.274 236 N C -1.750 173.713 175.510 -0.078 0.000 1.189 236 N CA -1.457 51.533 53.050 -0.099 0.000 0.975 236 N CB 0.931 39.338 38.487 -0.133 0.000 1.157 236 N HN 0.240 nan 8.380 nan 0.000 0.465 237 P HA -0.133 nan 4.420 nan 0.000 0.218 237 P C 0.759 178.077 177.300 0.031 0.000 1.146 237 P CA 1.217 64.320 63.100 0.004 0.000 0.813 237 P CB 0.130 31.840 31.700 0.017 0.000 0.778 238 N N -1.201 117.506 118.700 0.013 0.000 2.515 238 N HA 0.017 4.757 4.740 -0.000 0.000 0.185 238 N C 1.333 176.922 175.510 0.131 0.000 1.109 238 N CA 1.159 54.263 53.050 0.089 0.000 0.903 238 N CB -0.961 37.598 38.487 0.119 0.000 0.969 238 N HN 0.215 nan 8.380 nan 0.000 0.450 239 G N -0.585 108.212 108.800 -0.006 0.000 2.213 239 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 239 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 239 G C 0.125 174.843 174.900 -0.302 0.000 0.991 239 G CA 0.315 45.431 45.100 0.028 0.000 0.629 239 G HN 0.871 nan 8.290 nan 0.000 0.517 240 S N 0.031 115.187 115.700 -0.908 0.000 2.584 240 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 240 S C 0.135 174.388 174.600 -0.580 0.000 1.346 240 S CA -0.150 57.192 58.200 -1.430 0.000 1.018 240 S CB 1.500 63.691 63.200 -1.683 0.000 0.899 240 S HN 0.696 nan 8.310 nan 0.000 0.542 241 I N 1.720 122.043 120.570 -0.412 0.000 2.418 241 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 241 I C -0.350 175.715 176.117 -0.087 0.000 1.008 241 I CA -0.461 60.756 61.300 -0.138 0.000 1.104 241 I CB 2.135 40.129 38.000 -0.009 0.000 1.264 241 I HN 0.627 nan 8.210 nan 0.000 0.438 242 T N 5.015 119.539 114.554 -0.050 0.000 2.795 242 T HA 0.168 4.518 4.350 -0.000 0.000 0.282 242 T C -0.547 174.076 174.700 -0.128 0.000 0.980 242 T CA -0.369 61.664 62.100 -0.112 0.000 1.012 242 T CB 1.167 69.964 68.868 -0.119 0.000 0.936 242 T HN 0.451 nan 8.240 nan 0.000 0.457 243 W N 3.842 124.927 121.300 -0.359 0.000 2.304 243 W HA 0.225 4.885 4.660 -0.000 0.000 0.313 243 W C -1.186 175.006 176.519 -0.546 0.000 1.323 243 W CA -0.862 56.295 57.345 -0.312 0.000 1.223 243 W CB 0.501 29.837 29.460 -0.206 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.707 125.486 121.300 -0.868 0.000 2.407 244 W HA 0.268 4.928 4.660 -0.000 0.000 0.370 244 W C 0.939 176.983 176.519 -0.792 0.000 0.928 244 W CA -0.481 56.385 57.345 -0.799 0.000 2.005 244 W CB 0.402 29.235 29.460 -1.044 0.000 1.171 244 W HN 0.395 nan 8.180 nan 0.000 0.572 245 G N 0.632 108.752 108.800 -1.133 0.000 2.525 245 G HA2 0.571 4.531 3.960 -0.000 0.000 0.287 245 G HA3 0.571 4.531 3.960 -0.000 0.000 0.287 245 G C -0.008 174.977 174.900 0.141 0.000 1.350 245 G CA -0.336 44.528 45.100 -0.394 0.000 1.039 245 G HN 0.101 nan 8.290 nan 0.000 0.513 246 A N -0.527 122.493 122.820 0.334 0.000 2.280 246 A HA 0.457 4.777 4.320 -0.000 0.000 0.268 246 A C 0.464 178.272 177.584 0.374 0.000 1.111 246 A CA -0.517 51.697 52.037 0.295 0.000 0.814 246 A CB 0.020 19.140 19.000 0.200 0.000 1.093 246 A HN 0.580 nan 8.150 nan 0.000 0.498 247 N N 0.281 119.096 118.700 0.191 0.000 2.492 247 N HA 0.257 4.997 4.740 -0.000 0.000 0.262 247 N C -0.556 174.951 175.510 -0.006 0.000 1.202 247 N CA 0.239 53.332 53.050 0.071 0.000 0.926 247 N CB 0.302 38.787 38.487 -0.004 0.000 1.078 247 N HN 0.371 nan 8.380 nan 0.000 0.454 248 I N 1.648 122.143 120.570 -0.126 0.000 2.404 248 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 248 I C 0.626 176.619 176.117 -0.207 0.000 0.992 248 I CA -0.933 60.251 61.300 -0.194 0.000 1.149 248 I CB 1.223 39.045 38.000 -0.297 0.000 1.315 248 I HN 0.520 nan 8.210 nan 0.000 0.446 249 D N 5.914 126.210 120.400 -0.173 0.000 2.469 249 D HA 0.126 4.766 4.640 -0.000 0.000 0.278 249 D C 1.043 177.247 176.300 -0.160 0.000 1.231 249 D CA -0.397 53.510 54.000 -0.154 0.000 1.075 249 D CB 0.455 41.183 40.800 -0.119 0.000 1.121 249 D HN 0.567 nan 8.370 nan 0.000 0.571 250 K N -1.384 118.937 120.400 -0.132 0.000 2.211 250 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 250 K C 0.110 176.643 176.600 -0.111 0.000 1.047 250 K CA 0.849 57.065 56.287 -0.118 0.000 0.935 250 K CB -0.794 31.649 32.500 -0.095 0.000 0.728 250 K HN 0.285 nan 8.250 nan 0.000 0.452 251 T N 4.217 118.704 114.554 -0.111 0.000 2.737 251 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 251 T C -2.501 172.127 174.700 -0.120 0.000 0.922 251 T CA -1.495 60.544 62.100 -0.101 0.000 1.079 251 T CB 1.237 70.051 68.868 -0.090 0.000 0.892 251 T HN 0.111 nan 8.240 nan 0.000 0.514 252 P HA 0.302 nan 4.420 nan 0.000 0.271 252 P C -0.620 176.628 177.300 -0.088 0.000 1.216 252 P CA -0.288 62.752 63.100 -0.100 0.000 0.776 252 P CB 0.412 32.072 31.700 -0.068 0.000 0.881 253 I N 1.290 121.806 120.570 -0.090 0.000 2.436 253 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 253 I C 0.310 176.489 176.117 0.103 0.000 1.010 253 I CA -1.276 59.993 61.300 -0.051 0.000 1.098 253 I CB 1.875 39.713 38.000 -0.269 0.000 1.266 253 I HN 0.263 nan 8.210 nan 0.000 0.434 254 A N 4.300 127.198 122.820 0.129 0.000 2.524 254 A HA 0.435 4.755 4.320 -0.000 0.000 0.250 254 A C 0.436 178.160 177.584 0.233 0.000 1.078 254 A CA 0.050 52.182 52.037 0.159 0.000 0.761 254 A CB -0.290 18.793 19.000 0.139 0.000 1.012 254 A HN 0.752 nan 8.150 nan 0.000 0.500 255 T N 1.969 116.625 114.554 0.171 0.000 2.779 255 T HA 0.784 5.134 4.350 -0.000 0.000 0.280 255 T C -0.189 174.617 174.700 0.177 0.000 0.987 255 T CA -0.949 61.232 62.100 0.136 0.000 0.966 255 T CB 1.299 70.119 68.868 -0.081 0.000 0.933 255 T HN 0.671 nan 8.240 nan 0.000 0.442 256 R N 1.163 121.778 120.500 0.191 0.000 2.817 256 R HA 0.923 5.263 4.340 -0.000 0.000 0.268 256 R C -0.032 176.382 176.300 0.190 0.000 1.027 256 R CA -0.541 55.631 56.100 0.119 0.000 0.928 256 R CB 1.774 32.126 30.300 0.086 0.000 1.228 256 R HN 1.301 nan 8.270 nan 0.000 0.469 257 G N 0.946 109.803 108.800 0.095 0.000 2.375 257 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.663 257 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.663 257 G C -1.715 173.177 174.900 -0.013 0.000 1.391 257 G CA -1.027 44.130 45.100 0.094 0.000 0.949 257 G HN 0.371 nan 8.290 nan 0.000 0.646 258 N N -0.304 118.356 118.700 -0.067 0.000 2.400 258 N HA 0.767 5.507 4.740 -0.000 0.000 0.288 258 N C 0.315 175.757 175.510 -0.113 0.000 1.024 258 N CA 0.472 53.440 53.050 -0.137 0.000 0.894 258 N CB 2.006 40.435 38.487 -0.096 0.000 1.173 258 N HN 1.122 nan 8.380 nan 0.000 0.487 259 G N -0.571 108.132 108.800 -0.162 0.000 2.591 259 G HA2 0.544 4.504 3.960 -0.000 0.000 0.306 259 G HA3 0.544 4.504 3.960 -0.000 0.000 0.306 259 G C -0.973 173.886 174.900 -0.068 0.000 1.334 259 G CA -0.558 44.492 45.100 -0.084 0.000 0.981 259 G HN 0.490 nan 8.290 nan 0.000 0.491 260 S N 0.054 115.718 115.700 -0.059 0.000 2.568 260 S HA 0.893 5.363 4.470 -0.000 0.000 0.302 260 S C -0.813 173.760 174.600 -0.045 0.000 1.082 260 S CA -0.809 57.322 58.200 -0.115 0.000 1.009 260 S CB 1.642 64.723 63.200 -0.197 0.000 1.069 260 S HN 1.522 nan 8.310 nan 0.000 0.500 261 Y N -1.194 118.975 120.300 -0.219 0.000 2.638 261 Y HA 0.819 5.369 4.550 -0.000 0.000 0.335 261 Y C -2.058 173.705 175.900 -0.229 0.000 1.155 261 Y CA -1.922 56.044 58.100 -0.222 0.000 1.046 261 Y CB 0.586 39.005 38.460 -0.068 0.000 1.303 261 Y HN 0.506 nan 8.280 nan 0.000 0.460 262 F N 2.269 122.321 119.950 0.169 0.000 2.421 262 F HA 0.518 5.045 4.527 -0.000 0.000 0.337 262 F C 0.990 176.904 175.800 0.189 0.000 1.105 262 F CA -1.097 56.948 58.000 0.075 0.000 1.049 262 F CB 1.448 40.478 39.000 0.050 0.000 1.139 262 F HN 0.601 nan 8.300 nan 0.000 0.479 263 I N 1.185 121.937 120.570 0.303 0.000 2.333 263 I HA -0.108 4.062 4.170 -0.000 0.000 0.246 263 I C 0.706 176.922 176.117 0.166 0.000 1.106 263 I CA 0.964 62.410 61.300 0.244 0.000 1.411 263 I CB -0.117 37.958 38.000 0.125 0.000 1.082 263 I HN 0.394 nan 8.210 nan 0.000 0.420 264 K N 1.040 121.506 120.400 0.111 0.000 2.143 264 K HA 0.268 4.588 4.320 -0.000 0.000 0.272 264 K C 0.218 176.825 176.600 0.013 0.000 1.001 264 K CA -0.368 55.941 56.287 0.037 0.000 0.915 264 K CB 1.481 33.969 32.500 -0.019 0.000 1.047 264 K HN 0.122 nan 8.250 nan 0.000 0.458 265 S N 0.939 116.642 115.700 0.006 0.000 2.623 265 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 265 S C 0.154 174.725 174.600 -0.049 0.000 1.148 265 S CA -1.070 57.124 58.200 -0.009 0.000 1.028 265 S CB 0.793 64.001 63.200 0.013 0.000 1.145 265 S HN 0.637 nan 8.310 nan 0.000 0.523 266 A N -0.941 121.853 122.820 -0.044 0.000 2.407 266 A HA 0.505 4.825 4.320 -0.000 0.000 0.248 266 A C 0.597 178.160 177.584 -0.036 0.000 1.082 266 A CA 0.404 52.410 52.037 -0.051 0.000 0.785 266 A CB -1.609 17.366 19.000 -0.041 0.000 1.020 266 A HN 2.509 nan 8.150 nan 0.000 0.489 267 W N 0.000 121.276 121.300 -0.039 0.000 2.388 267 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 267 W CA 0.000 57.327 57.345 -0.029 0.000 1.226 267 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535