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 2x54_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 2.276 122.832 120.570 -0.023 0.000 2.378 3 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 3 I C -0.040 176.039 176.117 -0.063 0.000 0.992 3 I CA -0.949 60.331 61.300 -0.033 0.000 1.154 3 I CB 1.773 39.739 38.000 -0.057 0.000 1.315 3 I HN 0.364 nan 8.210 nan 0.000 0.448 4 K N 5.489 125.859 120.400 -0.049 0.000 2.293 4 K HA 0.403 4.723 4.320 -0.000 0.000 0.267 4 K C -0.979 175.422 176.600 -0.332 0.000 1.010 4 K CA -0.504 55.682 56.287 -0.168 0.000 0.875 4 K CB 1.330 33.804 32.500 -0.043 0.000 1.106 4 K HN 0.551 nan 8.250 nan 0.000 0.450 5 N N 2.136 120.528 118.700 -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 0.772 38.634 38.487 -1.042 0.000 1.150 5 N HN 0.370 nan 8.380 nan 0.000 0.479 6 F N -0.803 119.246 119.950 0.166 0.000 2.495 6 F HA 0.152 4.679 4.527 0.000 0.000 0.272 6 F C 1.265 177.102 175.800 0.062 0.000 0.919 6 F CA -0.123 57.950 58.000 0.121 0.000 1.178 6 F CB 0.225 39.258 39.000 0.054 0.000 1.030 6 F HN 0.264 nan 8.300 nan 0.000 0.777 7 T N 2.678 117.273 114.554 0.069 0.000 4.099 7 T HA 0.287 4.637 4.350 -0.000 0.000 0.223 7 T C -0.938 173.323 174.700 -0.731 0.000 0.968 7 T CA 0.499 62.437 62.100 -0.269 0.000 0.966 7 T CB -1.465 67.214 68.868 -0.315 0.000 1.328 7 T HN -0.128 nan 8.240 nan 0.000 0.783 8 F N 0.672 120.596 119.950 -0.044 0.000 2.613 8 F HA 0.509 5.036 4.527 -0.000 0.000 0.310 8 F C -0.145 175.746 175.800 0.152 0.000 1.085 8 F CA -2.417 55.553 58.000 -0.051 0.000 0.945 8 F CB 1.286 40.035 39.000 -0.418 0.000 1.298 8 F HN 0.275 nan 8.300 nan 0.000 0.455 9 F N 0.785 120.901 119.950 0.277 0.000 2.471 9 F HA 0.569 5.096 4.527 -0.000 0.000 0.353 9 F C -0.095 175.915 175.800 0.351 0.000 1.113 9 F CA -0.178 57.969 58.000 0.245 0.000 1.262 9 F CB 0.701 39.791 39.000 0.149 0.000 1.146 9 F HN 0.270 nan 8.300 nan 0.000 0.578 10 S N 7.136 122.778 115.700 -0.097 0.000 2.434 10 S HA 0.256 4.726 4.470 -0.000 0.000 0.318 10 S C -1.753 172.651 174.600 -0.327 0.000 1.062 10 S CA -0.873 57.164 58.200 -0.272 0.000 1.116 10 S CB 1.183 64.323 63.200 -0.098 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 0.512 177.814 177.300 0.004 0.000 1.150 11 P CA 1.160 64.186 63.100 -0.123 0.000 0.843 11 P CB 0.147 31.761 31.700 -0.143 0.000 0.787 12 N N -1.892 116.757 118.700 -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 0.107 53.128 53.050 -0.049 0.000 0.866 12 N CB 0.207 38.652 38.487 -0.070 0.000 1.093 12 N HN -0.106 nan 8.380 nan 0.000 0.515 13 S N -0.700 114.980 115.700 -0.033 0.000 3.358 13 S HA -0.184 4.286 4.470 -0.000 0.000 0.309 13 S C 1.369 175.944 174.600 -0.043 0.000 1.247 13 S CA 1.737 59.931 58.200 -0.010 0.000 0.961 13 S CB -1.703 61.509 63.200 0.021 0.000 1.074 13 S HN 0.732 nan 8.310 nan 0.000 0.625 14 T N -3.480 111.010 114.554 -0.106 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 0.403 62.431 62.100 -0.119 0.000 0.915 14 T CB 0.150 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 1.731 121.698 120.200 -0.389 0.000 2.038 15 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 15 E C -0.330 175.760 176.600 -0.850 0.000 1.000 15 E CA 1.376 57.309 56.400 -0.779 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 0.888 120.784 119.950 -0.090 0.000 2.449 16 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 16 F C -2.203 173.602 175.800 0.008 0.000 1.245 16 F CA -2.903 55.044 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 0.137 nan 4.420 nan 0.000 0.275 17 P C -0.430 177.050 177.300 0.301 0.000 1.227 17 P CA -0.154 63.047 63.100 0.169 0.000 0.781 17 P CB 2.388 34.149 31.700 0.102 0.000 0.906 18 V N 2.972 123.045 119.914 0.265 0.000 2.348 18 V HA 0.615 4.735 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 -0.188 62.275 62.300 0.271 0.000 0.872 18 V CB 0.237 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 4.470 113.319 108.800 0.082 0.000 2.503 19 G HA2 0.349 4.309 3.960 -0.000 0.000 0.257 19 G HA3 0.349 4.309 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 0.138 45.250 45.100 0.021 0.000 0.839 19 G HN 1.403 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 1.989 176.560 174.600 -0.050 0.000 1.025 20 S CA 1.517 59.707 58.200 -0.017 0.000 0.993 20 S CB -0.345 62.873 63.200 0.030 0.000 0.808 20 S HN 0.752 nan 8.310 nan 0.000 0.478 21 N N 2.834 121.501 118.700 -0.054 0.000 2.331 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 21 N C 1.039 176.458 175.510 -0.151 0.000 1.019 21 N CA 1.512 54.528 53.050 -0.057 0.000 0.881 21 N CB -1.168 37.307 38.487 -0.021 0.000 0.972 21 N HN 0.652 nan 8.380 nan 0.000 0.435 22 N N 0.719 119.250 118.700 -0.281 0.000 2.171 22 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 22 N C 0.882 176.117 175.510 -0.458 0.000 1.021 22 N CA 1.211 53.951 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 0.015 120.167 120.400 -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 0.956 109.598 108.800 -0.263 0.000 2.459 24 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 24 G HA3 -0.298 3.662 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 0.831 45.892 45.100 -0.066 0.000 0.776 24 G HN 0.267 nan 8.290 nan 0.000 0.552 25 K N -0.298 120.029 120.400 -0.121 0.000 2.057 25 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 25 K C 2.421 178.950 176.600 -0.118 0.000 1.049 25 K CA 1.111 57.340 56.287 -0.097 0.000 0.931 25 K CB -0.362 32.088 32.500 -0.083 0.000 0.714 25 K HN 0.287 nan 8.250 nan 0.000 0.440 26 L N 0.557 121.654 121.223 -0.211 0.000 1.990 26 L HA -0.238 4.102 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 1.833 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 -0.469 119.802 120.300 -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 1.483 59.558 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 -1.109 118.535 119.600 0.074 0.000 2.108 28 M HA -0.275 4.205 4.480 -0.000 0.000 0.261 28 M C 2.152 178.437 176.300 -0.025 0.000 1.066 28 M CA 1.840 57.125 55.300 -0.026 0.000 1.107 28 M CB -0.449 32.070 32.600 -0.135 0.000 1.356 28 M HN 0.259 nan 8.290 nan 0.000 0.406 29 M N -0.285 119.306 119.600 -0.015 0.000 2.200 29 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 29 M C 2.031 178.335 176.300 0.006 0.000 1.066 29 M CA 1.342 56.636 55.300 -0.011 0.000 1.127 29 M CB -0.319 32.272 32.600 -0.013 0.000 1.379 29 M HN 0.259 nan 8.290 nan 0.000 0.420 30 L N -1.128 120.114 121.223 0.032 0.000 2.056 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 30 L C 2.527 179.406 176.870 0.015 0.000 1.078 30 L CA 1.317 56.177 54.840 0.034 0.000 0.749 30 L CB -0.778 41.324 42.059 0.072 0.000 0.901 30 L HN 0.289 nan 8.230 nan 0.000 0.433 31 T N -1.099 113.462 114.554 0.013 0.000 3.067 31 T HA 0.130 4.480 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 0.715 62.812 62.100 -0.006 0.000 1.104 31 T CB -0.131 68.730 68.868 -0.013 0.000 0.925 31 T HN 0.597 nan 8.240 nan 0.000 0.498 32 G N 2.766 111.556 108.800 -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 0.507 45.593 45.100 -0.022 0.000 1.003 32 G HN 0.765 nan 8.290 nan 0.000 0.503 33 M N -0.831 118.738 119.600 -0.051 0.000 2.528 33 M HA 0.821 5.301 4.480 -0.000 0.000 0.321 33 M C -0.230 175.997 176.300 -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 34.519 32.600 -0.064 0.000 1.705 33 M HN 0.141 nan 8.290 nan 0.000 0.451 34 D N 1.099 121.433 120.400 -0.109 0.000 2.588 34 D HA 0.239 4.879 4.640 -0.000 0.000 0.268 34 D C -0.064 176.123 176.300 -0.188 0.000 1.176 34 D CA -0.319 53.590 54.000 -0.151 0.000 1.080 34 D CB 0.158 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 1.599 177.526 175.900 0.045 0.000 1.177 35 Y CA 0.205 58.329 58.100 0.041 0.000 1.305 35 Y CB 0.067 38.549 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 0.427 176.770 176.300 0.071 0.000 0.963 36 R CA 0.200 56.362 56.100 0.103 0.000 1.083 36 R CB 0.595 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 0.077 114.664 114.554 0.056 0.000 2.804 37 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 37 T C -1.467 173.253 174.700 0.032 0.000 1.099 37 T CA -0.705 61.417 62.100 0.037 0.000 1.011 37 T CB 1.384 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 -0.646 119.932 120.570 0.014 0.000 3.264 38 I HA 0.753 4.923 4.170 -0.000 0.000 0.315 38 I C -1.536 174.552 176.117 -0.049 0.000 1.154 38 I CA -1.297 59.993 61.300 -0.017 0.000 0.962 38 I CB 1.914 39.902 38.000 -0.019 0.000 1.265 38 I HN 0.524 nan 8.210 nan 0.000 0.463 39 R N 2.559 123.004 120.500 -0.092 0.000 2.480 39 R HA 0.617 4.957 4.340 -0.000 0.000 0.306 39 R C -0.759 175.435 176.300 -0.177 0.000 0.958 39 R CA -0.642 55.395 56.100 -0.105 0.000 0.861 39 R CB 1.969 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 4.751 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 55.246 56.100 -0.246 0.000 0.899 40 R CB 1.922 32.108 30.300 -0.191 0.000 1.205 40 R HN 0.485 nan 8.270 nan 0.000 0.450 41 K N 2.311 122.483 120.400 -0.380 0.000 2.565 41 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 41 K C -1.710 174.502 176.600 -0.646 0.000 0.958 41 K CA -0.476 55.453 56.287 -0.598 0.000 0.806 41 K CB 1.333 33.245 32.500 -0.980 0.000 1.194 41 K HN 0.399 nan 8.250 nan 0.000 0.434 42 D N 4.584 124.729 120.400 -0.424 0.000 2.393 42 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 42 D C 0.266 176.412 176.300 -0.256 0.000 1.192 42 D CA -0.105 53.760 54.000 -0.224 0.000 0.882 42 D CB 0.235 41.001 40.800 -0.056 0.000 1.038 42 D HN 0.593 nan 8.370 nan 0.000 0.499 43 W N 1.838 123.149 121.300 0.017 0.000 2.402 43 W HA -0.111 4.549 4.660 0.000 0.000 0.286 43 W C 1.090 177.620 176.519 0.017 0.000 1.221 43 W CA 0.162 57.515 57.345 0.013 0.000 1.257 43 W CB 0.076 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 -1.244 114.579 115.700 0.206 0.000 2.570 44 S HA 0.563 5.033 4.470 -0.000 0.000 0.286 44 S C -0.364 174.283 174.600 0.080 0.000 1.099 44 S CA -1.045 57.230 58.200 0.124 0.000 0.913 44 S CB 1.781 65.053 63.200 0.119 0.000 1.085 44 S HN -0.126 nan 8.310 nan 0.000 0.480 45 S N 3.331 119.059 115.700 0.047 0.000 2.533 45 S HA 0.316 4.786 4.470 -0.000 0.000 0.282 45 S C -2.270 172.337 174.600 0.011 0.000 1.304 45 S CA -0.416 57.798 58.200 0.023 0.000 1.063 45 S CB -0.235 62.968 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 -0.953 176.282 177.300 -0.108 0.000 1.215 46 P CA -0.167 62.870 63.100 -0.105 0.000 0.780 46 P CB 0.377 31.919 31.700 -0.264 0.000 0.898 47 L N 2.996 124.150 121.223 -0.116 0.000 2.322 47 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 47 L C 0.197 177.007 176.870 -0.100 0.000 1.014 47 L CA -0.719 54.073 54.840 -0.081 0.000 0.815 47 L CB 1.170 43.203 42.059 -0.044 0.000 1.247 47 L HN 0.258 nan 8.230 nan 0.000 0.421 48 N N 1.992 120.643 118.700 -0.081 0.000 2.426 48 N HA 0.400 5.140 4.740 -0.000 0.000 0.275 48 N C -0.550 174.930 175.510 -0.049 0.000 1.019 48 N CA -0.316 52.689 53.050 -0.075 0.000 0.941 48 N CB 1.843 40.288 38.487 -0.070 0.000 1.123 48 N HN 0.574 nan 8.380 nan 0.000 0.486 49 T N -1.007 113.521 114.554 -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 61.741 62.100 -0.028 0.000 1.001 49 T CB 1.541 70.396 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 0.572 178.144 177.584 -0.020 0.000 1.898 50 A CA 1.022 53.049 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 1.688 122.902 121.223 -0.015 0.000 2.796 51 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 51 L C -0.000 176.861 176.870 -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 41.087 42.059 -0.009 0.000 1.556 51 L HN 0.490 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 0.355 5.095 4.740 -0.000 0.000 0.274 52 N C -1.566 173.909 175.510 -0.057 0.000 1.170 52 N CA -0.403 52.633 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 1.367 121.234 119.914 -0.079 0.000 2.444 53 V HA 0.303 4.423 4.120 -0.000 0.000 0.294 53 V C -0.670 175.295 176.094 -0.214 0.000 1.022 53 V CA -0.432 61.751 62.300 -0.194 0.000 0.850 53 V CB 1.605 33.250 31.823 -0.296 0.000 0.992 53 V HN 0.669 nan 8.190 nan 0.000 0.426 54 Q N 5.570 125.242 119.800 -0.213 0.000 2.340 54 Q HA 0.391 4.731 4.340 -0.000 0.000 0.259 54 Q C -1.730 174.159 176.000 -0.185 0.000 0.964 54 Q CA -0.636 55.099 55.803 -0.113 0.000 0.900 54 Q CB 1.054 29.770 28.738 -0.036 0.000 1.228 54 Q HN 0.794 nan 8.270 nan 0.000 0.449 55 Y N 3.001 123.345 120.300 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 58.305 58.100 0.080 0.000 1.278 55 Y CB 0.956 39.482 38.460 0.111 0.000 1.136 55 Y HN 0.751 nan 8.280 nan 0.000 0.528 56 T N -1.360 113.283 114.554 0.148 0.000 2.770 56 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 56 T C 0.639 175.424 174.700 0.142 0.000 1.039 56 T CA 1.206 63.375 62.100 0.115 0.000 1.142 56 T CB -0.015 68.898 68.868 0.076 0.000 0.868 56 T HN 0.422 nan 8.240 nan 0.000 0.435 57 N N 0.851 119.658 118.700 0.178 0.000 2.827 57 N HA 0.256 4.996 4.740 -0.000 0.000 0.240 57 N C -2.038 173.632 175.510 0.268 0.000 1.352 57 N CA -0.238 52.942 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 1.043 115.708 114.554 0.185 0.000 2.824 58 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 58 T C -0.468 174.200 174.700 -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 0.201 nan 8.240 nan 0.000 0.441 59 S N 2.787 118.436 115.700 -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 -0.503 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 2.701 122.727 120.570 -0.906 0.000 2.647 60 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 60 I C -1.091 174.464 176.117 -0.936 0.000 1.078 60 I CA -0.634 60.083 61.300 -0.971 0.000 1.048 60 I CB 1.923 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 4.901 125.199 120.570 -0.454 0.000 2.382 61 I HA 0.638 4.808 4.170 -0.000 0.000 0.286 61 I C -0.259 175.802 176.117 -0.093 0.000 1.002 61 I CA -0.357 60.828 61.300 -0.191 0.000 1.135 61 I CB 1.715 39.690 38.000 -0.042 0.000 1.288 61 I HN 0.599 nan 8.210 nan 0.000 0.448 62 A N 4.257 127.112 122.820 0.058 0.000 2.353 62 A HA 0.682 5.002 4.320 -0.000 0.000 0.299 62 A C 0.582 178.279 177.584 0.189 0.000 1.089 62 A CA -0.112 52.014 52.037 0.149 0.000 0.736 62 A CB 1.225 20.386 19.000 0.268 0.000 1.195 62 A HN 1.101 nan 8.150 nan 0.000 0.447 63 G N 1.264 110.149 108.800 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 1.622 176.587 174.900 0.108 0.000 1.036 63 G CA 1.299 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 0.480 175.528 174.900 0.247 0.000 0.977 64 G CA 0.880 46.069 45.100 0.148 0.000 0.659 64 G HN 1.051 nan 8.290 nan 0.000 0.533 65 R N -0.341 120.296 120.500 0.228 0.000 2.229 65 R HA 0.474 4.814 4.340 -0.000 0.000 0.328 65 R C -0.507 175.970 176.300 0.296 0.000 1.009 65 R CA -1.025 55.242 56.100 0.278 0.000 0.864 65 R CB 0.794 31.250 30.300 0.259 0.000 1.085 65 R HN 0.326 nan 8.270 nan 0.000 0.453 66 Y N 4.669 125.061 120.300 0.154 0.000 2.313 66 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 66 Y C -0.761 175.231 175.900 0.154 0.000 1.071 66 Y CA -0.655 57.461 58.100 0.026 0.000 1.169 66 Y CB 0.605 39.048 38.460 -0.028 0.000 1.192 66 Y HN 0.560 nan 8.280 nan 0.000 0.487 67 F N 1.687 121.249 119.950 -0.646 0.000 2.668 67 F HA 0.669 5.196 4.527 -0.000 0.000 0.309 67 F C -1.733 173.699 175.800 -0.613 0.000 1.117 67 F CA -1.309 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 2.138 122.255 120.200 -0.138 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 55.420 56.400 -0.109 0.000 0.764 68 E CB 2.871 32.562 29.700 -0.014 0.000 1.169 68 E HN 0.593 nan 8.360 nan 0.000 0.413 69 L N 4.305 125.543 121.223 0.026 0.000 2.264 69 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 69 L C -0.764 176.177 176.870 0.117 0.000 1.039 69 L CA -0.413 54.476 54.840 0.082 0.000 0.829 69 L CB 0.120 42.206 42.059 0.044 0.000 1.211 69 L HN 0.358 nan 8.230 nan 0.000 0.427 70 L N 4.163 125.451 121.223 0.107 0.000 2.318 70 L HA 0.370 4.710 4.340 -0.000 0.000 0.277 70 L C 0.079 177.007 176.870 0.098 0.000 1.008 70 L CA -0.577 54.323 54.840 0.100 0.000 0.846 70 L CB 0.890 42.994 42.059 0.075 0.000 1.220 70 L HN 0.652 nan 8.230 nan 0.000 0.423 71 N N 1.589 120.354 118.700 0.108 0.000 2.714 71 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 71 N C -0.364 175.209 175.510 0.104 0.000 1.024 71 N CA 0.425 53.531 53.050 0.092 0.000 0.726 71 N CB -0.536 37.989 38.487 0.063 0.000 0.908 71 N HN 0.571 nan 8.380 nan 0.000 0.542 72 E N 0.819 121.112 120.200 0.155 0.000 2.081 72 E HA 0.300 4.650 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 -0.350 56.153 56.400 0.172 0.000 0.776 72 E CB 0.906 30.719 29.700 0.189 0.000 1.094 72 E HN 0.143 nan 8.360 nan 0.000 0.402 73 T N 3.648 118.285 114.554 0.138 0.000 2.799 73 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 73 T C -0.604 174.172 174.700 0.126 0.000 0.973 73 T CA -0.602 61.562 62.100 0.108 0.000 1.035 73 T CB 1.016 69.917 68.868 0.055 0.000 0.932 73 T HN 0.234 nan 8.240 nan 0.000 0.469 74 V N 2.690 122.684 119.914 0.134 0.000 2.417 74 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 74 V C 0.401 176.536 176.094 0.068 0.000 1.024 74 V CA -1.194 61.183 62.300 0.129 0.000 0.861 74 V CB 1.314 33.261 31.823 0.207 0.000 0.985 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.280 129.132 122.820 0.053 0.000 2.401 75 A HA 0.780 5.100 4.320 -0.000 0.000 0.259 75 A C -0.436 177.165 177.584 0.028 0.000 1.103 75 A CA -0.186 51.869 52.037 0.031 0.000 0.789 75 A CB 0.201 19.218 19.000 0.028 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.327 122.558 121.223 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 -0.853 53.992 54.840 0.008 0.000 0.815 76 L CB 1.612 43.666 42.059 -0.009 0.000 1.295 76 L HN 0.759 nan 8.230 nan 0.000 0.438 77 K N 0.478 120.883 120.400 0.009 0.000 2.205 77 K HA 0.430 4.750 4.320 -0.000 0.000 0.279 77 K C 0.039 176.639 176.600 0.000 0.000 1.027 77 K CA -0.387 55.905 56.287 0.009 0.000 0.932 77 K CB 1.299 33.810 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.502 111.302 108.800 -0.000 0.000 2.527 78 G HA2 0.069 4.029 3.960 -0.000 0.000 0.248 78 G HA3 0.069 4.029 3.960 -0.000 0.000 0.248 78 G C -0.474 174.424 174.900 -0.004 0.000 1.231 78 G CA -0.216 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 -1.041 119.355 120.400 -0.008 0.000 2.686 79 D HA -0.152 4.488 4.640 -0.000 0.000 0.235 79 D C 0.282 176.580 176.300 -0.004 0.000 1.160 79 D CA 1.578 55.574 54.000 -0.007 0.000 0.645 79 D CB -0.778 40.020 40.800 -0.003 0.000 1.039 79 D HN 0.399 nan 8.370 nan 0.000 0.423 80 S N -1.583 114.112 115.700 -0.010 0.000 2.607 80 S HA 0.642 5.112 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 -0.870 57.327 58.200 -0.005 0.000 0.833 80 S CB 2.342 65.549 63.200 0.010 0.000 1.130 80 S HN -0.034 nan 8.310 nan 0.000 0.470 81 V N 2.857 122.752 119.914 -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 0.310 32.058 31.823 -0.125 0.000 1.019 81 V HN 0.735 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 0.445 5.185 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 -0.409 52.575 53.050 -0.111 0.000 0.941 82 N CB 0.856 39.311 38.487 -0.054 0.000 1.115 82 N HN 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.502 122.807 120.300 0.009 0.000 2.454 83 Y HA 0.295 4.845 4.550 -0.000 0.000 0.345 83 Y C 0.072 175.947 175.900 -0.041 0.000 0.970 83 Y CA -0.873 57.201 58.100 -0.043 0.000 1.204 83 Y CB 0.484 38.969 38.460 0.042 0.000 1.122 83 Y HN 0.300 nan 8.280 nan 0.000 0.514 84 I N 4.689 125.160 120.570 -0.164 0.000 2.396 84 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 84 I C -0.104 175.761 176.117 -0.420 0.000 1.056 84 I CA -0.548 60.594 61.300 -0.262 0.000 1.365 84 I CB -0.242 37.482 38.000 -0.461 0.000 1.407 84 I HN 0.583 nan 8.210 nan 0.000 0.509 85 H N 3.612 122.642 119.070 -0.067 0.000 2.569 85 H HA 0.707 5.263 4.556 -0.000 0.000 0.357 85 H C -0.068 175.424 175.328 0.273 0.000 1.153 85 H CA -0.654 55.458 56.048 0.106 0.000 1.193 85 H CB 1.798 31.612 29.762 0.087 0.000 1.602 85 H HN 0.720 nan 8.280 nan 0.000 0.523 86 A N 2.864 125.977 122.820 0.489 0.000 2.276 86 A HA 0.401 4.721 4.320 -0.000 0.000 0.316 86 A C -0.548 177.152 177.584 0.194 0.000 1.229 86 A CA -0.828 51.409 52.037 0.333 0.000 0.851 86 A CB 0.145 19.368 19.000 0.372 0.000 1.165 86 A HN 0.760 nan 8.150 nan 0.000 0.513 87 N N 2.526 121.269 118.700 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 -0.110 52.957 53.050 0.029 0.000 0.903 87 N CB 1.862 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 -0.029 0.000 2.355 88 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 88 I C -0.376 175.721 176.117 -0.033 0.000 0.999 88 I CA -0.553 60.713 61.300 -0.057 0.000 1.163 88 I CB 1.392 39.377 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 0.652 176.936 176.300 -0.027 0.000 1.129 89 D CA -0.400 53.582 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 2.258 123.471 121.223 -0.018 0.000 2.362 90 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 90 L C 2.332 179.197 176.870 -0.008 0.000 1.134 90 L CA 1.337 56.171 54.840 -0.009 0.000 0.807 90 L CB -0.486 41.573 42.059 -0.001 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.995 110.553 114.554 -0.011 0.000 2.995 91 T HA -0.112 4.238 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 0.375 62.469 62.100 -0.009 0.000 1.128 91 T CB -0.100 68.762 68.868 -0.010 0.000 0.891 91 T HN 0.129 nan 8.240 nan 0.000 0.492 92 Q N 1.926 121.718 119.800 -0.014 0.000 3.026 92 Q HA 0.242 4.582 4.340 -0.000 0.000 0.258 92 Q C 1.142 177.133 176.000 -0.014 0.000 1.388 92 Q CA 0.027 55.821 55.803 -0.016 0.000 1.000 92 Q CB 0.061 28.786 28.738 -0.023 0.000 1.634 92 Q HN 0.428 nan 8.270 nan 0.000 0.571 93 T N 0.848 115.398 114.554 -0.007 0.000 2.649 93 T HA -0.266 4.084 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 2.014 64.113 62.100 -0.002 0.000 1.157 93 T CB 0.252 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 1.216 124.034 122.820 -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 0.109 19.109 19.000 -0.001 0.000 0.819 94 A HN 0.496 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 -2.519 172.960 175.510 -0.052 0.000 1.408 95 N CA -0.896 52.134 53.050 -0.033 0.000 0.780 95 N CB 1.457 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 0.472 177.693 177.300 -0.132 0.000 1.153 96 P CA 0.674 63.729 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 0.714 120.507 119.914 -0.202 0.000 2.483 97 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 97 V C 0.326 176.294 176.094 -0.210 0.000 1.035 97 V CA -0.414 61.690 62.300 -0.326 0.000 0.896 97 V CB 1.540 32.923 31.823 -0.734 0.000 0.986 97 V HN 0.209 nan 8.190 nan 0.000 0.447 98 S N 4.642 120.248 115.700 -0.156 0.000 2.564 98 S HA 0.811 5.281 4.470 -0.000 0.000 0.274 98 S C -1.264 173.335 174.600 -0.002 0.000 1.124 98 S CA -0.893 57.270 58.200 -0.061 0.000 0.869 98 S CB 1.652 64.834 63.200 -0.031 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.309 123.566 121.223 0.057 0.000 2.331 99 L HA 0.820 5.160 4.340 -0.000 0.000 0.275 99 L C -0.017 176.923 176.870 0.117 0.000 1.022 99 L CA -0.652 54.269 54.840 0.135 0.000 0.812 99 L CB 2.081 44.252 42.059 0.187 0.000 1.257 99 L HN 1.016 nan 8.230 nan 0.000 0.435 100 S N 0.843 116.628 115.700 0.142 0.000 2.569 100 S HA 0.850 5.319 4.470 -0.000 0.000 0.280 100 S C -0.865 173.820 174.600 0.141 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 1.779 124.663 122.820 0.107 0.000 2.273 101 A HA 0.736 5.056 4.320 -0.000 0.000 0.315 101 A C -0.227 177.425 177.584 0.114 0.000 1.256 101 A CA -0.626 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 0.831 121.146 120.200 0.191 0.000 2.299 102 E HA 0.383 4.733 4.350 -0.000 0.000 0.265 102 E C 0.641 177.384 176.600 0.238 0.000 0.911 102 E CA -0.249 56.241 56.400 0.150 0.000 0.789 102 E CB 1.556 31.273 29.700 0.027 0.000 1.246 102 E HN 0.665 nan 8.360 nan 0.000 0.427 103 T N -1.865 112.779 114.554 0.151 0.000 3.035 103 T HA 0.217 4.567 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 0.435 62.636 62.100 0.169 0.000 1.119 103 T CB 0.095 69.011 68.868 0.079 0.000 0.900 103 T HN 0.425 nan 8.240 nan 0.000 0.503 104 A N 0.873 123.696 122.820 0.005 0.000 2.593 104 A HA 0.639 4.959 4.320 -0.000 0.000 0.290 104 A C -0.990 176.251 177.584 -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 1.477 119.672 118.700 -0.841 0.000 2.415 105 N HA 0.076 4.816 4.740 -0.000 0.000 0.250 105 N C -0.724 174.775 175.510 -0.018 0.000 1.127 105 N CA 0.007 52.858 53.050 -0.331 0.000 0.945 105 N CB 0.044 38.347 38.487 -0.306 0.000 1.196 105 N HN 0.488 nan 8.380 nan 0.000 0.499 106 N N 1.477 120.348 118.700 0.285 0.000 2.320 106 N HA 0.035 4.775 4.740 -0.000 0.000 0.237 106 N C -0.583 175.014 175.510 0.145 0.000 1.129 106 N CA -0.093 53.016 53.050 0.097 0.000 0.854 106 N CB 0.241 38.666 38.487 -0.104 0.000 1.083 106 N HN 0.296 nan 8.380 nan 0.000 0.504 107 S N 1.884 117.701 115.700 0.196 0.000 2.544 107 S HA -0.022 4.448 4.470 -0.000 0.000 0.290 107 S C 1.395 176.048 174.600 0.088 0.000 1.276 107 S CA -0.229 58.063 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 1.795 120.542 118.700 0.079 0.000 2.220 108 N HA 0.142 4.882 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 0.442 53.517 53.050 0.042 0.000 0.874 108 N CB -0.374 38.124 38.487 0.018 0.000 0.995 108 N HN 0.770 nan 8.380 nan 0.000 0.498 109 G N 0.276 109.119 108.800 0.072 0.000 2.258 109 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.274 109 G HA3 -0.270 3.689 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 0.489 45.647 45.100 0.097 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.963 120.830 119.914 -0.078 0.000 2.485 110 V HA 0.137 4.257 4.120 -0.000 0.000 0.287 110 V C 0.880 176.655 176.094 -0.532 0.000 1.022 110 V CA 0.068 62.249 62.300 -0.199 0.000 1.067 110 V CB 1.414 33.168 31.823 -0.115 0.000 0.967 110 V HN 0.414 nan 8.190 nan 0.000 0.479 111 D N 5.184 125.200 120.400 -0.640 0.000 2.416 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.240 111 D C 1.165 177.160 176.300 -0.507 0.000 1.250 111 D CA -0.233 53.157 54.000 -1.017 0.000 0.967 111 D CB 0.480 40.987 40.800 -0.488 0.000 1.059 111 D HN 0.604 nan 8.370 nan 0.000 0.512 112 I N 0.330 120.641 120.570 -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 -0.020 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 1.422 120.149 118.700 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 0.578 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 -0.485 118.224 118.700 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 0.319 53.375 53.050 0.010 0.000 0.876 114 N CB 1.591 40.092 38.487 0.023 0.000 1.143 114 N HN 0.091 nan 8.380 nan 0.000 0.468 115 G N 0.002 108.777 108.800 -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 -0.766 174.105 174.900 -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 -1.650 114.026 115.700 -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 0.359 58.537 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 2.586 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 -1.349 173.527 174.900 -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 0.913 120.806 119.914 -0.034 0.000 2.394 118 V HA 0.580 4.700 4.120 -0.000 0.000 0.282 118 V C 0.534 176.617 176.094 -0.018 0.000 1.031 118 V CA -0.612 61.673 62.300 -0.025 0.000 0.881 118 V CB 1.272 33.083 31.823 -0.021 0.000 0.982 118 V HN 0.991 nan 8.190 nan 0.000 0.451 119 L N 6.627 127.848 121.223 -0.003 0.000 2.290 119 L HA 0.461 4.801 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 0.304 55.161 54.840 0.029 0.000 0.815 119 L CB 0.450 42.547 42.059 0.063 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.790 125.243 120.400 0.088 0.000 2.323 120 K HA 0.673 4.993 4.320 -0.000 0.000 0.259 120 K C -1.627 175.101 176.600 0.212 0.000 0.947 120 K CA -0.746 55.627 56.287 0.144 0.000 0.819 120 K CB 2.512 35.068 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 33.391 31.823 0.189 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.121 126.397 119.300 -0.041 0.000 2.585 122 C HA 0.532 4.992 4.460 -0.000 0.000 0.406 122 C C 1.135 176.110 174.990 -0.026 0.000 1.312 122 C CA 0.211 59.030 59.018 -0.331 0.000 1.924 122 C CB -0.525 26.924 27.740 -0.486 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.695 121.580 119.950 -0.109 0.000 2.834 123 F HA 0.535 5.062 4.527 0.000 0.000 0.332 123 F C -0.036 175.738 175.800 -0.044 0.000 1.056 123 F CA -0.355 57.606 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 0.868 120.961 120.400 -0.511 0.000 2.756 124 D HA 0.536 5.176 4.640 -0.000 0.000 0.226 124 D C -1.178 174.954 176.300 -0.280 0.000 1.186 124 D CA -0.234 53.579 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 1.716 122.159 120.570 -0.212 0.000 2.411 125 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 125 I C -0.661 175.318 176.117 -0.231 0.000 1.012 125 I CA -0.865 60.248 61.300 -0.311 0.000 1.119 125 I CB 1.859 39.658 38.000 -0.335 0.000 1.261 125 I HN -0.055 nan 8.210 nan 0.000 0.448 126 V N 4.928 124.704 119.914 -0.230 0.000 2.378 126 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 126 V C 0.200 176.205 176.094 -0.150 0.000 1.016 126 V CA -0.427 61.782 62.300 -0.152 0.000 0.840 126 V CB 1.591 33.348 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 0.360 175.020 174.700 -0.067 0.000 0.984 127 T CA -0.344 61.698 62.100 -0.097 0.000 1.049 127 T CB 1.305 70.121 68.868 -0.086 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.495 114.028 114.554 -0.052 0.000 2.942 128 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 128 T C 0.372 175.056 174.700 -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 -0.141 115.545 115.700 -0.023 0.000 2.667 129 S HA 0.650 5.120 4.470 -0.000 0.000 0.292 129 S C 1.623 176.215 174.600 -0.013 0.000 1.108 129 S CA -0.284 57.907 58.200 -0.017 0.000 0.992 129 S CB 0.372 63.562 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.241 108.553 108.800 -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 1.047 46.142 45.100 -0.008 0.000 0.791 130 G HN 0.935 nan 8.290 nan 0.000 0.538 131 T N -3.934 110.614 114.554 -0.010 0.000 2.978 131 T HA 0.525 4.875 4.350 -0.000 0.000 0.248 131 T C 0.971 175.662 174.700 -0.014 0.000 1.018 131 T CA 0.950 63.043 62.100 -0.011 0.000 1.026 131 T CB 1.108 69.970 68.868 -0.010 0.000 1.032 131 T HN 0.612 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 -1.744 173.138 174.900 -0.029 0.000 1.286 132 G CA -0.434 44.652 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 0.913 63.187 62.300 -0.045 0.000 1.016 133 V CB 0.818 32.607 31.823 -0.057 0.000 0.984 133 V HN 1.112 nan 8.190 nan 0.000 0.478 134 T N 0.023 114.552 114.554 -0.041 0.000 3.042 134 T HA 0.181 4.531 4.350 -0.000 0.000 0.245 134 T C 0.629 175.306 174.700 -0.039 0.000 1.029 134 T CA 0.537 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.304 69.153 68.868 -0.031 0.000 0.917 134 T HN 0.836 nan 8.240 nan 0.000 0.467 135 S N -0.182 115.489 115.700 -0.048 0.000 2.565 135 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 135 S C -1.370 173.192 174.600 -0.064 0.000 1.153 135 S CA -0.805 57.365 58.200 -0.050 0.000 0.835 135 S CB 1.924 65.097 63.200 -0.046 0.000 1.122 135 S HN 0.215 nan 8.310 nan 0.000 0.462 136 T N 1.641 116.160 114.554 -0.058 0.000 2.881 136 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 136 T C -1.242 173.427 174.700 -0.051 0.000 1.000 136 T CA -0.731 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 3.737 124.100 120.400 -0.062 0.000 2.507 137 K HA 0.515 4.835 4.320 -0.000 0.000 0.252 137 K C -2.808 173.769 176.600 -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 34.286 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 -0.241 177.063 177.300 0.007 0.000 1.244 138 P CA -0.569 62.537 63.100 0.011 0.000 0.801 138 P CB 0.771 32.487 31.700 0.026 0.000 1.006 139 I N 1.450 122.034 120.570 0.024 0.000 2.575 139 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 139 I C 0.765 176.897 176.117 0.026 0.000 1.085 139 I CA -0.528 60.788 61.300 0.027 0.000 1.403 139 I CB 0.869 38.892 38.000 0.038 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.757 126.682 119.914 0.018 0.000 2.673 140 V HA -0.058 4.062 4.120 -0.000 0.000 0.303 140 V C 0.559 176.658 176.094 0.008 0.000 1.046 140 V CA -0.202 62.103 62.300 0.009 0.000 1.126 140 V CB 0.103 31.931 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 -0.246 175.747 176.000 -0.012 0.000 0.996 141 Q CA -0.231 55.565 55.803 -0.012 0.000 0.899 141 Q CB 1.046 29.766 28.738 -0.029 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.608 116.158 114.554 -0.007 0.000 2.817 142 T HA 0.250 4.600 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 -0.330 61.766 62.100 -0.007 0.000 1.085 142 T CB 0.851 69.719 68.868 -0.000 0.000 0.921 142 T HN 0.289 nan 8.240 nan 0.000 0.502 143 S N 2.858 118.550 115.700 -0.013 0.000 2.520 143 S HA 0.364 4.834 4.470 -0.000 0.000 0.324 143 S C 0.163 174.756 174.600 -0.011 0.000 1.069 143 S CA -0.756 57.435 58.200 -0.015 0.000 1.121 143 S CB 0.711 63.902 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 -0.205 174.490 174.700 -0.008 0.000 0.962 144 T CA -0.308 61.787 62.100 -0.008 0.000 0.972 144 T CB -0.101 68.763 68.868 -0.007 0.000 0.928 144 T HN 0.363 nan 8.240 nan 0.000 0.474 145 L N 2.262 123.482 121.223 -0.006 0.000 2.341 145 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 145 L C 1.114 177.982 176.870 -0.003 0.000 1.009 145 L CA -0.990 53.846 54.840 -0.005 0.000 0.819 145 L CB 1.771 43.826 42.059 -0.007 0.000 1.323 145 L HN 0.386 nan 8.230 nan 0.000 0.425 146 D N -0.013 120.386 120.400 -0.003 0.000 2.202 146 D HA -0.013 4.627 4.640 -0.000 0.000 0.214 146 D C 0.260 176.559 176.300 -0.003 0.000 0.967 146 D CA 0.955 54.955 54.000 -0.001 0.000 0.871 146 D CB 0.696 41.496 40.800 0.000 0.000 1.020 146 D HN 0.340 nan 8.370 nan 0.000 0.474 147 S N -0.762 114.936 115.700 -0.003 0.000 2.575 147 S HA 0.601 5.071 4.470 -0.000 0.000 0.278 147 S C -1.182 173.415 174.600 -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 3.049 123.615 120.570 -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 5.711 121.406 115.700 -0.009 0.000 2.474 149 S HA 0.692 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 64.314 63.200 -0.009 0.000 0.984 149 S HN 0.434 nan 8.310 nan 0.000 0.464 150 V N 5.325 125.232 119.914 -0.012 0.000 3.007 150 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 150 V C -0.220 175.866 176.094 -0.012 0.000 1.120 150 V CA -0.696 61.597 62.300 -0.011 0.000 0.980 150 V CB 2.365 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 1.828 120.521 118.700 -0.011 0.000 2.245 151 N HA 0.169 4.909 4.740 -0.000 0.000 0.185 151 N C -0.258 175.245 175.510 -0.012 0.000 1.036 151 N CA 0.792 53.835 53.050 -0.012 0.000 0.857 151 N CB 0.259 38.740 38.487 -0.011 0.000 1.015 151 N HN 0.724 nan 8.380 nan 0.000 0.436 152 D N -0.048 120.345 120.400 -0.011 0.000 2.671 152 D HA 0.336 4.976 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 -0.303 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 -0.044 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 -1.754 174.541 176.300 -0.009 0.000 1.173 153 M CA -0.246 55.048 55.300 -0.010 0.000 0.905 153 M CB 2.415 35.009 32.600 -0.010 0.000 1.692 153 M HN 0.155 nan 8.290 nan 0.000 0.462 154 T N 3.424 117.972 114.554 -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 1.482 70.345 68.868 -0.008 0.000 0.939 154 T HN 0.457 nan 8.240 nan 0.000 0.439 155 V N 3.373 123.283 119.914 -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 2.960 118.656 115.700 -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 0.501 58.697 58.200 -0.007 0.000 0.931 156 S CB 0.338 63.534 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 -1.114 114.585 115.700 -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 1.882 122.451 120.570 -0.001 0.000 2.354 159 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 159 I C -0.664 175.453 176.117 -0.001 0.000 0.989 159 I CA -0.456 60.843 61.300 -0.002 0.000 1.188 159 I CB 1.380 39.378 38.000 -0.003 0.000 1.342 159 I HN 0.545 nan 8.210 nan 0.000 0.457 160 D N 6.608 127.008 120.400 -0.000 0.000 2.329 160 D HA 0.431 5.071 4.640 -0.000 0.000 0.232 160 D C -0.569 175.730 176.300 -0.001 0.000 1.088 160 D CA -0.368 53.633 54.000 0.001 0.000 0.835 160 D CB 1.159 41.961 40.800 0.003 0.000 1.078 160 D HN 0.309 nan 8.370 nan 0.000 0.495 161 V N 1.800 121.713 119.914 -0.002 0.000 2.850 161 V HA 0.778 4.898 4.120 -0.000 0.000 0.315 161 V C -2.378 173.713 176.094 -0.005 0.000 1.064 161 V CA -2.090 60.207 62.300 -0.005 0.000 0.979 161 V CB 1.081 32.900 31.823 -0.008 0.000 1.039 161 V HN 0.423 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 0.778 32.470 31.700 -0.013 0.000 0.858 163 V N 3.514 123.429 119.914 0.002 0.000 2.588 163 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 163 V C -0.152 175.964 176.094 0.037 0.000 1.042 163 V CA -0.539 61.769 62.300 0.014 0.000 0.877 163 V CB 1.680 33.517 31.823 0.024 0.000 0.996 163 V HN 0.476 nan 8.190 nan 0.000 0.425 164 Q N 1.994 121.829 119.800 0.059 0.000 2.375 164 Q HA 0.694 5.034 4.340 -0.000 0.000 0.271 164 Q C -0.660 175.541 176.000 0.335 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 0.086 0.000 1.327 164 Q HN 0.950 nan 8.270 nan 0.000 0.441 165 T N -0.589 114.150 114.554 0.307 0.000 2.908 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 165 T C -1.025 173.697 174.700 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 70.461 68.868 0.093 0.000 1.068 165 T HN 0.392 nan 8.240 nan 0.000 0.481 166 L N 1.152 122.236 121.223 -0.231 0.000 2.526 166 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 166 L C -0.952 175.780 176.870 -0.230 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 -0.790 173.893 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.711 62.100 -0.044 0.000 0.978 167 T CB 1.369 70.229 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.800 123.719 119.914 0.008 0.000 2.409 168 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 168 V C 0.028 176.168 176.094 0.078 0.000 1.020 168 V CA -0.895 61.429 62.300 0.041 0.000 0.848 168 V CB 1.729 33.582 31.823 0.050 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.520 123.763 120.200 0.072 0.000 1.924 169 E HA 0.312 4.662 4.350 -0.000 0.000 0.261 169 E C 1.116 177.770 176.600 0.090 0.000 1.088 169 E CA -0.091 56.354 56.400 0.075 0.000 0.909 169 E CB 1.324 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 2.423 125.308 122.820 0.108 0.000 2.076 170 A HA 0.118 4.438 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 1.226 53.336 52.037 0.121 0.000 0.653 170 A CB -0.246 18.838 19.000 0.141 0.000 0.801 170 A HN 0.681 nan 8.150 nan 0.000 0.455 171 G N -2.067 106.769 108.800 0.061 0.000 2.570 171 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 171 G HA3 0.073 4.033 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 -0.203 44.913 45.100 0.025 0.000 0.846 171 G HN 0.797 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 2.714 55.677 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 -0.567 108.190 108.800 -0.072 0.000 2.195 173 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 173 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 173 G C -0.058 174.838 174.900 -0.007 0.000 0.984 173 G CA 0.336 45.411 45.100 -0.041 0.000 0.633 173 G HN 0.413 nan 8.290 nan 0.000 0.525 174 L N 1.293 122.508 121.223 -0.013 0.000 2.367 174 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 174 L C 0.258 177.205 176.870 0.128 0.000 1.129 174 L CA -0.013 54.860 54.840 0.054 0.000 0.839 174 L CB 1.297 43.381 42.059 0.043 0.000 1.133 174 L HN 0.363 nan 8.230 nan 0.000 0.453 175 Q N 4.873 124.796 119.800 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 30.442 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.709 124.068 121.223 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 -0.871 54.072 54.840 0.171 0.000 0.818 176 L CB 1.912 44.046 42.059 0.125 0.000 1.259 176 L HN 0.538 nan 8.230 nan 0.000 0.418 177 Q N 4.063 123.935 119.800 0.119 0.000 2.381 177 Q HA 0.452 4.792 4.340 -0.000 0.000 0.263 177 Q C -1.599 174.413 176.000 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 2.590 123.788 121.223 -0.041 0.000 2.295 178 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 178 L C 0.176 177.103 176.870 0.095 0.000 1.035 178 L CA -0.153 54.683 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 2.686 117.326 114.554 0.143 0.000 2.815 179 T HA 0.373 4.723 4.350 -0.000 0.000 0.289 179 T C -0.524 174.255 174.700 0.131 0.000 1.000 179 T CA -0.731 61.466 62.100 0.161 0.000 0.958 179 T CB 1.154 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 3.295 123.781 120.400 0.144 0.000 2.274 180 K HA 0.486 4.806 4.320 -0.000 0.000 0.262 180 K C -0.835 175.724 176.600 -0.068 0.000 0.961 180 K CA -0.755 55.490 56.287 -0.070 0.000 0.833 180 K CB 0.771 33.036 32.500 -0.391 0.000 1.102 180 K HN 0.421 nan 8.250 nan 0.000 0.436 181 K N 2.885 123.245 120.400 -0.066 0.000 2.324 181 K HA 0.170 4.490 4.320 -0.000 0.000 0.253 181 K C -0.249 176.328 176.600 -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 33.924 32.500 -0.019 0.000 1.154 181 K HN 0.805 nan 8.250 nan 0.000 0.425 182 N N 1.725 120.404 118.700 -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 -1.140 37.337 38.487 -0.017 0.000 1.137 182 N HN 0.971 nan 8.380 nan 0.000 0.566 183 N N -1.902 116.751 118.700 -0.077 0.000 2.800 183 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 183 N C 0.027 175.487 175.510 -0.083 0.000 1.078 183 N CA 1.841 54.827 53.050 -0.107 0.000 0.804 183 N CB -1.038 37.402 38.487 -0.079 0.000 1.135 183 N HN 0.751 nan 8.380 nan 0.000 0.565 184 D N -1.451 118.918 120.400 -0.052 0.000 2.954 184 D HA 0.185 4.825 4.640 -0.000 0.000 0.266 184 D C -0.224 176.107 176.300 0.052 0.000 1.277 184 D CA -0.018 53.990 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 0.135 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 -1.043 175.718 176.870 -0.182 0.000 1.113 185 L CA -0.158 54.674 54.840 -0.014 0.000 0.849 185 L CB 1.126 43.208 42.059 0.038 0.000 1.155 185 L HN -0.079 nan 8.230 nan 0.000 0.452 186 V N 6.883 126.562 119.914 -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 1.713 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 4.479 124.936 120.570 -0.188 0.000 2.389 187 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 187 I C -0.617 175.440 176.117 -0.101 0.000 0.999 187 I CA -0.754 60.463 61.300 -0.137 0.000 1.129 187 I CB 2.023 39.964 38.000 -0.098 0.000 1.288 187 I HN 0.285 nan 8.210 nan 0.000 0.444 188 V N 7.160 126.995 119.914 -0.133 0.000 2.394 188 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 188 V C 0.104 175.981 176.094 -0.362 0.000 1.031 188 V CA -0.599 61.578 62.300 -0.205 0.000 0.881 188 V CB 1.417 33.106 31.823 -0.223 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.044 124.375 120.500 -0.282 0.000 2.343 189 R HA 0.540 4.880 4.340 -0.000 0.000 0.320 189 R C -1.277 174.788 176.300 -0.393 0.000 0.956 189 R CA -0.397 55.517 56.100 -0.309 0.000 0.836 189 R CB 1.354 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 3.117 122.888 119.950 -0.298 0.000 2.396 190 F HA 0.411 4.938 4.527 -0.000 0.000 0.343 190 F C 0.200 175.647 175.800 -0.588 0.000 1.104 190 F CA 0.015 57.890 58.000 -0.209 0.000 1.161 190 F CB 0.470 39.483 39.000 0.022 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.239 119.897 119.950 0.309 0.000 2.726 191 F HA 0.756 5.283 4.527 0.000 0.000 0.324 191 F C 0.625 176.516 175.800 0.152 0.000 1.140 191 F CA -0.681 57.432 58.000 0.189 0.000 0.964 191 F CB 1.086 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 0.573 109.572 108.800 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 -1.180 173.795 174.900 0.125 0.000 1.341 192 G CA -0.457 44.750 45.100 0.179 0.000 0.880 192 G HN 0.947 nan 8.290 nan 0.000 0.566 193 S N -1.177 114.557 115.700 0.057 0.000 2.614 193 S HA 0.587 5.057 4.470 -0.000 0.000 0.275 193 S C -0.179 174.388 174.600 -0.054 0.000 1.161 193 S CA -0.285 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 1.213 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 61.838 62.300 -0.254 0.000 0.969 194 V CB 1.344 32.883 31.823 -0.474 0.000 0.995 194 V HN 1.029 nan 8.190 nan 0.000 0.471 195 S N 2.019 117.539 115.700 -0.300 0.000 2.570 195 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 195 S C -0.531 173.891 174.600 -0.297 0.000 1.149 195 S CA -0.851 57.188 58.200 -0.269 0.000 0.837 195 S CB 1.164 64.254 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 -0.274 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 -0.127 120.185 120.570 -0.429 0.000 2.894 197 I HA 0.359 4.529 4.170 -0.000 0.000 0.302 197 I C -1.067 174.796 176.117 -0.423 0.000 1.188 197 I CA -0.446 60.548 61.300 -0.509 0.000 1.014 197 I CB 2.037 39.563 38.000 -0.791 0.000 1.242 197 I HN 0.116 nan 8.210 nan 0.000 0.430 198 Q N 4.456 124.044 119.800 -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 30.514 28.738 -0.451 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.171 120.383 120.400 0.258 0.000 2.484 199 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 199 K C 0.627 177.156 176.600 -0.118 0.000 1.013 199 K CA 0.689 57.057 56.287 0.135 0.000 1.029 199 K CB 0.059 32.687 32.500 0.215 0.000 0.902 199 K HN 0.835 nan 8.250 nan 0.000 0.481 200 G N 2.213 110.448 108.800 -0.942 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 -0.676 173.913 174.900 -0.517 0.000 0.982 200 G CA -0.003 44.402 45.100 -1.157 0.000 0.632 200 G HN 0.682 nan 8.290 nan 0.000 0.529 201 W N 1.174 122.261 121.300 -0.356 0.000 2.316 201 W HA 0.618 5.278 4.660 0.000 0.000 0.321 201 W C 0.629 177.056 176.519 -0.153 0.000 1.203 201 W CA -0.763 56.471 57.345 -0.185 0.000 1.214 201 W CB 0.403 29.791 29.460 -0.120 0.000 1.169 201 W HN 0.252 nan 8.180 nan 0.000 0.561 202 N N 2.671 121.407 118.700 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 -0.371 52.703 53.050 0.039 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 1.993 121.643 119.600 0.083 0.000 2.238 203 M HA 0.020 4.500 4.480 -0.000 0.000 0.347 203 M C 1.410 177.784 176.300 0.123 0.000 1.173 203 M CA 0.125 55.473 55.300 0.080 0.000 1.147 203 M CB 0.666 33.310 32.600 0.074 0.000 1.547 203 M HN 0.723 nan 8.290 nan 0.000 0.455 204 S N 0.702 116.454 115.700 0.086 0.000 2.603 204 S HA 0.080 4.550 4.470 -0.000 0.000 0.229 204 S C 0.905 175.569 174.600 0.108 0.000 0.972 204 S CA 0.306 58.564 58.200 0.097 0.000 0.935 204 S CB -0.385 62.839 63.200 0.041 0.000 0.769 204 S HN 0.842 nan 8.310 nan 0.000 0.536 205 G N 0.748 109.625 108.800 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 -0.634 174.388 174.900 0.204 0.000 1.326 205 G CA -0.588 44.589 45.100 0.127 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.979 115.636 114.554 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 0.513 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 5.075 4.660 -0.000 0.000 0.342 207 W C -0.148 176.402 176.519 0.052 0.000 1.237 207 W CA -1.309 56.066 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 3.658 123.720 119.914 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 -0.300 62.105 62.300 0.176 0.000 1.084 208 V CB -0.269 31.642 31.823 0.147 0.000 0.953 208 V HN 0.300 nan 8.190 nan 0.000 0.483 209 D N 3.356 123.864 120.400 0.180 0.000 2.472 209 D HA 0.030 4.670 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 0.087 54.209 54.000 0.203 0.000 0.875 209 D CB 0.429 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 2.573 123.194 120.500 0.202 0.000 2.134 210 R HA -0.181 4.159 4.340 -0.000 0.000 0.248 210 R C -0.905 175.500 176.300 0.176 0.000 1.143 210 R CA 1.584 57.788 56.100 0.173 0.000 0.957 210 R CB -0.790 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 -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.205 177.491 177.300 -0.025 0.000 1.151 211 P CA 1.244 64.389 63.100 0.075 0.000 0.770 211 P CB 0.053 31.788 31.700 0.058 0.000 0.786 212 F N -1.498 118.520 119.950 0.113 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.196 177.127 175.800 0.218 0.000 1.090 212 F CA -0.407 57.687 58.000 0.156 0.000 1.272 212 F CB 0.138 39.229 39.000 0.150 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.742 123.418 120.500 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 -1.457 54.765 56.100 0.203 0.000 1.022 213 R CB -0.178 30.212 30.300 0.150 0.000 0.976 213 R HN -0.067 nan 8.270 nan 0.000 0.443 214 P HA 0.081 nan 4.420 nan 0.000 0.276 214 P C -0.299 177.050 177.300 0.081 0.000 1.252 214 P CA -0.223 62.959 63.100 0.135 0.000 0.802 214 P CB 1.139 32.839 31.700 -0.001 0.000 1.035 215 A N 1.202 124.075 122.820 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 1.536 53.609 52.037 0.060 0.000 0.638 215 A CB -0.787 18.248 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.396 121.446 122.820 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 0.810 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 1.859 121.759 119.914 -0.022 0.000 2.644 217 V HA 0.143 4.263 4.120 -0.000 0.000 0.305 217 V C -0.592 175.467 176.094 -0.059 0.000 1.053 217 V CA 0.716 62.992 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 4.992 124.726 119.800 -0.111 0.000 2.325 218 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 218 Q C -0.613 175.357 176.000 -0.050 0.000 1.020 218 Q CA -0.229 55.498 55.803 -0.128 0.000 0.785 218 Q CB 1.898 30.434 28.738 -0.336 0.000 1.259 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.397 119.091 115.700 -0.010 0.000 2.430 219 S HA 0.495 4.965 4.470 -0.000 0.000 0.289 219 S C 0.055 174.684 174.600 0.049 0.000 1.143 219 S CA -0.509 57.731 58.200 0.067 0.000 1.067 219 S CB 0.283 63.425 63.200 -0.097 0.000 0.964 219 S HN 0.353 nan 8.310 nan 0.000 0.485 220 L N 3.752 125.070 121.223 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 -0.974 53.967 54.840 0.168 0.000 0.824 220 L CB 1.334 43.546 42.059 0.254 0.000 1.221 220 L HN 0.295 nan 8.230 nan 0.000 0.418 221 V N 2.413 122.329 119.914 0.005 0.000 2.555 221 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 221 V C 0.826 176.751 176.094 -0.281 0.000 1.044 221 V CA -0.083 62.109 62.300 -0.181 0.000 1.026 221 V CB 1.045 32.769 31.823 -0.165 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.481 110.694 108.800 -0.979 0.000 2.630 222 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 222 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 222 G C -1.489 172.812 174.900 -0.998 0.000 1.285 222 G CA -0.466 43.859 45.100 -1.291 0.000 0.958 222 G HN 0.744 nan 8.290 nan 0.000 0.479 223 H N -0.283 118.468 119.070 -0.530 0.000 2.768 223 H HA 0.484 5.040 4.556 -0.000 0.000 0.371 223 H C -1.234 174.045 175.328 -0.081 0.000 1.151 223 H CA -0.623 55.274 56.048 -0.251 0.000 1.165 223 H CB 1.951 31.653 29.762 -0.101 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.231 121.892 119.950 -0.480 0.000 2.390 224 F HA 0.322 4.849 4.527 -0.000 0.000 0.361 224 F C 0.973 176.545 175.800 -0.379 0.000 1.124 224 F CA -0.411 57.428 58.000 -0.268 0.000 1.149 224 F CB 0.745 39.660 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 1.374 179.035 177.584 0.128 0.000 1.056 225 A CA 0.621 52.752 52.037 0.156 0.000 0.757 225 A CB -0.790 18.306 19.000 0.160 0.000 0.979 225 A HN 1.609 nan 8.150 nan 0.000 0.508 226 G N 2.283 111.182 108.800 0.165 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 46.003 45.100 0.129 0.000 0.676 226 G HN 0.991 nan 8.290 nan 0.000 0.528 227 R N -1.108 119.467 120.500 0.126 0.000 2.930 227 R HA 0.536 4.876 4.340 -0.000 0.000 0.257 227 R C -0.474 175.951 176.300 0.207 0.000 1.107 227 R CA -0.900 55.263 56.100 0.104 0.000 0.999 227 R CB 0.787 31.117 30.300 0.051 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.746 121.254 120.400 0.179 0.000 2.368 228 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 228 D C -0.116 176.317 176.300 0.221 0.000 1.112 228 D CA 0.450 54.584 54.000 0.222 0.000 0.834 228 D CB 0.511 41.389 40.800 0.130 0.000 0.953 228 D HN 0.501 nan 8.370 nan 0.000 0.505 229 T N -1.502 113.174 114.554 0.203 0.000 2.928 229 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 229 T C 0.371 175.255 174.700 0.308 0.000 1.008 229 T CA -0.670 61.588 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 0.917 116.783 115.700 0.277 0.000 2.704 230 S HA 0.921 5.391 4.470 -0.000 0.000 0.296 230 S C -0.997 173.645 174.600 0.070 0.000 1.138 230 S CA -1.064 57.164 58.200 0.046 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 -1.764 117.998 119.950 -0.314 0.000 2.715 231 F HA 0.816 5.343 4.527 -0.000 0.000 0.318 231 F C -0.861 174.746 175.800 -0.322 0.000 1.141 231 F CA -0.952 56.814 58.000 -0.391 0.000 0.950 231 F CB 1.232 39.809 39.000 -0.704 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.544 119.415 119.070 -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 -1.004 54.889 56.048 -0.258 0.000 1.139 232 H CB 2.230 31.888 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.132 120.468 120.570 0.050 0.000 2.740 233 I HA 0.497 4.667 4.170 -0.000 0.000 0.303 233 I C -1.214 175.038 176.117 0.225 0.000 1.044 233 I CA -0.820 60.535 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 5.222 125.747 120.400 0.208 0.000 2.303 234 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 234 D C -0.482 175.853 176.300 0.058 0.000 1.068 234 D CA 0.072 54.178 54.000 0.178 0.000 0.830 234 D CB 2.063 43.018 40.800 0.259 0.000 1.109 234 D HN 0.495 nan 8.370 nan 0.000 0.496 235 I N 3.105 123.662 120.570 -0.022 0.000 2.291 235 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 235 I C 0.401 176.448 176.117 -0.117 0.000 1.064 235 I CA -0.602 60.639 61.300 -0.098 0.000 1.269 235 I CB 0.331 38.220 38.000 -0.185 0.000 1.418 235 I HN 0.048 nan 8.210 nan 0.000 0.485 236 N N 8.269 126.898 118.700 -0.117 0.000 2.513 236 N HA 0.187 4.927 4.740 -0.000 0.000 0.274 236 N C -1.746 173.716 175.510 -0.080 0.000 1.189 236 N CA -1.448 51.541 53.050 -0.101 0.000 0.975 236 N CB 0.924 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 -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.760 178.077 177.300 0.029 0.000 1.144 237 P CA 1.190 64.292 63.100 0.003 0.000 0.800 237 P CB 0.136 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 0.017 4.757 4.740 -0.000 0.000 0.185 238 N C 1.344 176.929 175.510 0.125 0.000 1.109 238 N CA 1.184 54.285 53.050 0.084 0.000 0.903 238 N CB -0.947 37.606 38.487 0.111 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.450 239 G N -0.580 108.213 108.800 -0.012 0.000 2.213 239 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.226 239 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.226 239 G C 0.114 174.830 174.900 -0.306 0.000 0.992 239 G CA 0.292 45.405 45.100 0.022 0.000 0.632 239 G HN 0.866 nan 8.290 nan 0.000 0.511 240 S N 0.066 115.212 115.700 -0.924 0.000 2.579 240 S HA 0.665 5.135 4.470 -0.000 0.000 0.275 240 S C 0.133 174.390 174.600 -0.572 0.000 1.345 240 S CA -0.144 57.202 58.200 -1.423 0.000 1.031 240 S CB 1.471 63.672 63.200 -1.666 0.000 0.892 240 S HN 0.697 nan 8.310 nan 0.000 0.529 241 I N 1.795 122.127 120.570 -0.398 0.000 2.418 241 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 241 I C -0.321 175.750 176.117 -0.077 0.000 1.008 241 I CA -0.456 60.766 61.300 -0.129 0.000 1.104 241 I CB 2.105 40.105 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 -0.563 174.064 174.700 -0.122 0.000 0.980 242 T CA -0.376 61.662 62.100 -0.103 0.000 1.012 242 T CB 1.170 69.972 68.868 -0.109 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.809 124.895 121.300 -0.356 0.000 2.304 243 W HA 0.232 4.892 4.660 0.000 0.000 0.313 243 W C -1.195 174.997 176.519 -0.546 0.000 1.323 243 W CA -0.883 56.276 57.345 -0.309 0.000 1.223 243 W CB 0.525 29.863 29.460 -0.204 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.686 125.464 121.300 -0.871 0.000 2.407 244 W HA 0.270 4.930 4.660 0.000 0.000 0.370 244 W C 0.909 176.959 176.519 -0.782 0.000 0.928 244 W CA -0.468 56.397 57.345 -0.800 0.000 2.005 244 W CB 0.428 29.257 29.460 -1.051 0.000 1.171 244 W HN 0.395 nan 8.180 nan 0.000 0.572 245 G N 0.588 108.735 108.800 -1.089 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 -0.385 44.489 45.100 -0.377 0.000 1.038 245 G HN 0.092 nan 8.290 nan 0.000 0.518 246 A N -0.530 122.497 122.820 0.345 0.000 2.327 246 A HA 0.457 4.777 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 51.713 52.037 0.297 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 0.033 118.845 118.700 0.186 0.000 2.492 247 N HA 0.279 5.019 4.740 -0.000 0.000 0.262 247 N C -0.627 174.873 175.510 -0.015 0.000 1.202 247 N CA 0.514 53.603 53.050 0.066 0.000 0.926 247 N CB 0.253 38.738 38.487 -0.004 0.000 1.078 247 N HN 0.471 nan 8.380 nan 0.000 0.454 248 I N 1.305 121.795 120.570 -0.135 0.000 2.404 248 I HA 0.171 4.341 4.170 -0.000 0.000 0.293 248 I C 0.353 176.346 176.117 -0.207 0.000 0.992 248 I CA -1.100 60.082 61.300 -0.197 0.000 1.149 248 I CB 1.520 39.341 38.000 -0.297 0.000 1.315 248 I HN 0.496 nan 8.210 nan 0.000 0.446 249 D N 5.283 125.581 120.400 -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 -0.521 53.388 54.000 -0.152 0.000 1.055 249 D CB 0.523 41.252 40.800 -0.118 0.000 1.104 249 D HN 0.608 nan 8.370 nan 0.000 0.561 250 K N -1.303 119.019 120.400 -0.130 0.000 2.152 250 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 250 K C 0.288 176.820 176.600 -0.112 0.000 1.048 250 K CA 0.921 57.137 56.287 -0.118 0.000 0.933 250 K CB -0.934 31.509 32.500 -0.095 0.000 0.721 250 K HN 0.320 nan 8.250 nan 0.000 0.447 251 T N 4.202 118.691 114.554 -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 -1.261 60.779 62.100 -0.100 0.000 1.139 251 T CB 0.969 69.783 68.868 -0.089 0.000 0.881 251 T HN 0.147 nan 8.240 nan 0.000 0.532 252 P HA 0.343 nan 4.420 nan 0.000 0.275 252 P C -0.555 176.691 177.300 -0.090 0.000 1.227 252 P CA -0.359 62.681 63.100 -0.101 0.000 0.781 252 P CB 0.466 32.125 31.700 -0.069 0.000 0.906 253 I N 1.260 121.773 120.570 -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 -1.277 59.988 61.300 -0.058 0.000 1.124 253 I CB 1.848 39.678 38.000 -0.283 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 0.058 52.191 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 -0.229 174.577 174.700 0.178 0.000 0.988 255 T CA -0.963 61.219 62.100 0.138 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 -0.017 176.394 176.300 0.186 0.000 1.034 256 R CA -0.561 55.607 56.100 0.114 0.000 0.944 256 R CB 1.745 32.093 30.300 0.079 0.000 1.219 256 R HN 1.307 nan 8.270 nan 0.000 0.474 257 G N 0.928 109.784 108.800 0.093 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 -0.284 118.376 118.700 -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 1.121 nan 8.380 nan 0.000 0.487 259 G N -0.212 108.491 108.800 -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 -1.047 173.812 174.900 -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 -0.123 115.539 115.700 -0.063 0.000 2.532 260 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 260 S C -1.121 173.444 174.600 -0.057 0.000 1.083 260 S CA -0.554 57.573 58.200 -0.122 0.000 1.025 260 S CB 1.359 64.437 63.200 -0.202 0.000 1.056 260 S HN 0.874 nan 8.310 nan 0.000 0.494 261 Y N -0.868 119.295 120.300 -0.229 0.000 2.609 261 Y HA 0.801 5.351 4.550 -0.000 0.000 0.336 261 Y C -2.049 173.713 175.900 -0.229 0.000 1.129 261 Y CA -1.723 56.240 58.100 -0.229 0.000 1.040 261 Y CB 0.491 38.909 38.460 -0.072 0.000 1.310 261 Y HN 0.405 nan 8.280 nan 0.000 0.460 262 F N 2.431 122.483 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 0.000 0.000 0.337 262 F C 0.982 176.895 175.800 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 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.223 121.973 120.570 0.302 0.000 2.277 263 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 263 I C 1.082 177.297 176.117 0.164 0.000 1.094 263 I CA 0.992 62.436 61.300 0.241 0.000 1.393 263 I CB -0.120 37.957 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