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 2x53_1_A 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 0.000 174.700 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 0.001 0.000 0.612 3 I N 2.209 122.767 120.570 -0.019 0.000 2.362 3 I HA 0.464 4.634 4.170 0.000 0.000 0.289 3 I C 0.050 176.132 176.117 -0.059 0.000 0.994 3 I CA -0.910 60.370 61.300 -0.032 0.000 1.158 3 I CB 1.742 39.706 38.000 -0.060 0.000 1.315 3 I HN 0.392 nan 8.210 nan 0.000 0.451 4 K N 5.694 126.068 120.400 -0.044 0.000 2.263 4 K HA 0.410 4.730 4.320 0.000 0.000 0.272 4 K C -0.939 175.460 176.600 -0.334 0.000 1.033 4 K CA -0.516 55.677 56.287 -0.157 0.000 0.884 4 K CB 1.398 33.880 32.500 -0.030 0.000 1.107 4 K HN 0.552 nan 8.250 nan 0.000 0.460 5 N N 1.806 120.195 118.700 -0.519 0.000 2.473 5 N HA 0.361 5.101 4.740 0.000 0.000 0.291 5 N C -0.016 175.098 175.510 -0.660 0.000 1.083 5 N CA -0.314 52.415 53.050 -0.534 0.000 0.951 5 N CB 0.815 38.669 38.487 -1.054 0.000 1.164 5 N HN 0.368 nan 8.380 nan 0.000 0.480 6 F N -0.945 119.120 119.950 0.190 0.000 2.347 6 F HA 0.152 4.679 4.527 0.000 0.000 0.266 6 F C 1.260 177.099 175.800 0.066 0.000 0.884 6 F CA -0.145 57.935 58.000 0.134 0.000 1.123 6 F CB 0.176 39.212 39.000 0.060 0.000 1.098 6 F HN 0.271 nan 8.300 nan 0.000 0.803 7 T N 2.524 117.096 114.554 0.031 0.000 4.099 7 T HA 0.291 4.641 4.350 0.000 0.000 0.223 7 T C -0.918 173.356 174.700 -0.709 0.000 0.968 7 T CA 0.491 62.421 62.100 -0.284 0.000 0.966 7 T CB -1.508 67.166 68.868 -0.324 0.000 1.328 7 T HN -0.119 nan 8.240 nan 0.000 0.783 8 F N 0.668 120.604 119.950 -0.023 0.000 2.613 8 F HA 0.510 5.037 4.527 0.000 0.000 0.310 8 F C -0.132 175.777 175.800 0.182 0.000 1.085 8 F CA -2.419 55.562 58.000 -0.032 0.000 0.945 8 F CB 1.303 40.065 39.000 -0.396 0.000 1.298 8 F HN 0.265 nan 8.300 nan 0.000 0.455 9 F N 0.864 120.986 119.950 0.286 0.000 2.484 9 F HA 0.536 5.063 4.527 0.000 0.000 0.360 9 F C -0.069 175.941 175.800 0.350 0.000 1.101 9 F CA -0.194 57.957 58.000 0.252 0.000 1.251 9 F CB 0.674 39.765 39.000 0.151 0.000 1.132 9 F HN 0.277 nan 8.300 nan 0.000 0.570 10 S N 7.502 123.265 115.700 0.106 0.000 2.415 10 S HA 0.237 4.707 4.470 0.000 0.000 0.313 10 S C -1.726 172.766 174.600 -0.180 0.000 1.067 10 S CA -0.850 57.271 58.200 -0.131 0.000 1.099 10 S CB 1.008 64.185 63.200 -0.038 0.000 0.991 10 S HN 0.584 nan 8.310 nan 0.000 0.491 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.518 177.820 177.300 0.003 0.000 1.150 11 P CA 1.118 64.137 63.100 -0.136 0.000 0.843 11 P CB 0.145 31.713 31.700 -0.219 0.000 0.787 12 N N -1.828 116.826 118.700 -0.076 0.000 2.275 12 N HA 0.098 4.838 4.740 0.000 0.000 0.236 12 N C -0.164 175.323 175.510 -0.038 0.000 1.154 12 N CA 0.103 53.127 53.050 -0.044 0.000 0.866 12 N CB 0.208 38.653 38.487 -0.069 0.000 1.093 12 N HN -0.108 nan 8.380 nan 0.000 0.515 13 S N -0.765 114.924 115.700 -0.018 0.000 3.358 13 S HA -0.185 4.285 4.470 0.000 0.000 0.309 13 S C 1.376 175.958 174.600 -0.031 0.000 1.247 13 S CA 1.760 59.963 58.200 0.004 0.000 0.961 13 S CB -1.685 61.531 63.200 0.026 0.000 1.074 13 S HN 0.729 nan 8.310 nan 0.000 0.625 14 T N -3.416 111.082 114.554 -0.094 0.000 2.969 14 T HA 0.315 4.665 4.350 0.000 0.000 0.258 14 T C 1.088 175.664 174.700 -0.207 0.000 0.962 14 T CA 0.417 62.450 62.100 -0.111 0.000 0.903 14 T CB 0.152 68.963 68.868 -0.096 0.000 1.177 14 T HN 0.173 nan 8.240 nan 0.000 0.511 15 E N 1.694 121.668 120.200 -0.376 0.000 2.038 15 E HA 0.031 4.381 4.350 0.000 0.000 0.195 15 E C -0.344 175.737 176.600 -0.865 0.000 1.000 15 E CA 1.393 57.329 56.400 -0.774 0.000 0.803 15 E CB -0.245 28.726 29.700 -1.216 0.000 0.750 15 E HN 0.657 nan 8.360 nan 0.000 0.448 16 F N 0.865 120.769 119.950 -0.076 0.000 2.449 16 F HA 0.317 4.844 4.527 0.000 0.000 0.329 16 F C -2.197 173.607 175.800 0.006 0.000 1.245 16 F CA -2.889 55.060 58.000 -0.084 0.000 1.193 16 F CB 0.487 39.444 39.000 -0.072 0.000 1.425 16 F HN -0.155 nan 8.300 nan 0.000 0.544 17 P HA 0.148 nan 4.420 nan 0.000 0.276 17 P C -0.464 177.014 177.300 0.297 0.000 1.230 17 P CA -0.150 63.050 63.100 0.166 0.000 0.776 17 P CB 2.366 34.127 31.700 0.102 0.000 0.888 18 V N 2.952 123.030 119.914 0.274 0.000 2.350 18 V HA 0.655 4.775 4.120 0.000 0.000 0.276 18 V C 0.305 176.480 176.094 0.136 0.000 1.028 18 V CA -0.165 62.314 62.300 0.298 0.000 0.860 18 V CB 0.467 32.436 31.823 0.242 0.000 0.990 18 V HN 0.706 nan 8.190 nan 0.000 0.453 19 G N 4.337 113.192 108.800 0.092 0.000 2.537 19 G HA2 0.366 4.326 3.960 0.000 0.000 0.273 19 G HA3 0.366 4.326 3.960 0.000 0.000 0.273 19 G C 0.973 175.847 174.900 -0.043 0.000 1.189 19 G CA 0.101 45.218 45.100 0.028 0.000 0.881 19 G HN 1.396 nan 8.290 nan 0.000 0.535 20 S N 0.475 116.170 115.700 -0.009 0.000 2.402 20 S HA -0.182 4.288 4.470 0.000 0.000 0.229 20 S C 1.977 176.551 174.600 -0.042 0.000 1.021 20 S CA 1.374 59.569 58.200 -0.008 0.000 0.974 20 S CB -0.349 62.873 63.200 0.037 0.000 0.800 20 S HN 0.748 nan 8.310 nan 0.000 0.484 21 N N 3.013 121.685 118.700 -0.047 0.000 2.188 21 N HA -0.133 4.607 4.740 0.000 0.000 0.184 21 N C 1.099 176.521 175.510 -0.146 0.000 1.018 21 N CA 1.627 54.646 53.050 -0.053 0.000 0.858 21 N CB -1.128 37.346 38.487 -0.021 0.000 0.989 21 N HN 0.633 nan 8.380 nan 0.000 0.426 22 N N 0.821 119.359 118.700 -0.269 0.000 2.142 22 N HA -0.088 4.652 4.740 0.000 0.000 0.186 22 N C 0.952 176.192 175.510 -0.450 0.000 1.023 22 N CA 1.271 54.022 53.050 -0.499 0.000 0.852 22 N CB -0.089 37.788 38.487 -1.016 0.000 0.998 22 N HN 0.154 nan 8.380 nan 0.000 0.424 23 D N 0.024 120.178 120.400 -0.409 0.000 2.144 23 D HA -0.031 4.609 4.640 0.000 0.000 0.200 23 D C 2.124 178.012 176.300 -0.687 0.000 0.978 23 D CA 0.843 54.468 54.000 -0.624 0.000 0.833 23 D CB -0.665 39.826 40.800 -0.516 0.000 0.961 23 D HN 0.323 nan 8.370 nan 0.000 0.470 24 G N 0.939 109.573 108.800 -0.277 0.000 2.459 24 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 24 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 24 G C 1.623 176.469 174.900 -0.090 0.000 1.183 24 G CA 0.829 45.886 45.100 -0.072 0.000 0.776 24 G HN 0.268 nan 8.290 nan 0.000 0.552 25 K N -0.335 119.990 120.400 -0.125 0.000 2.057 25 K HA -0.008 4.312 4.320 0.000 0.000 0.207 25 K C 2.416 178.942 176.600 -0.124 0.000 1.049 25 K CA 1.072 57.298 56.287 -0.101 0.000 0.931 25 K CB -0.327 32.121 32.500 -0.086 0.000 0.714 25 K HN 0.293 nan 8.250 nan 0.000 0.440 26 L N 0.498 121.589 121.223 -0.220 0.000 1.989 26 L HA -0.228 4.112 4.340 0.000 0.000 0.211 26 L C 2.052 178.887 176.870 -0.059 0.000 1.071 26 L CA 1.820 56.544 54.840 -0.193 0.000 0.749 26 L CB -0.653 41.209 42.059 -0.328 0.000 0.890 26 L HN 0.109 nan 8.230 nan 0.000 0.431 27 Y N -0.456 119.815 120.300 -0.048 0.000 2.181 27 Y HA -0.198 4.352 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 1.490 59.566 58.100 -0.041 0.000 1.164 27 Y CB -1.043 37.402 38.460 -0.025 0.000 0.982 27 Y HN 0.226 nan 8.280 nan 0.000 0.515 28 M N -1.097 118.546 119.600 0.072 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.163 178.447 176.300 -0.027 0.000 1.066 28 M CA 1.842 57.126 55.300 -0.028 0.000 1.107 28 M CB -0.452 32.066 32.600 -0.136 0.000 1.356 28 M HN 0.261 nan 8.290 nan 0.000 0.406 29 M N -0.256 119.333 119.600 -0.019 0.000 2.175 29 M HA -0.156 4.324 4.480 0.000 0.000 0.264 29 M C 2.038 178.340 176.300 0.003 0.000 1.063 29 M CA 1.377 56.669 55.300 -0.014 0.000 1.119 29 M CB -0.345 32.245 32.600 -0.017 0.000 1.377 29 M HN 0.262 nan 8.290 nan 0.000 0.415 30 L N -1.145 120.095 121.223 0.028 0.000 2.056 30 L HA -0.178 4.162 4.340 0.000 0.000 0.207 30 L C 2.542 179.420 176.870 0.014 0.000 1.078 30 L CA 1.320 56.179 54.840 0.031 0.000 0.749 30 L CB -0.783 41.316 42.059 0.067 0.000 0.901 30 L HN 0.290 nan 8.230 nan 0.000 0.433 31 T N -1.105 113.457 114.554 0.012 0.000 3.067 31 T HA 0.130 4.480 4.350 0.000 0.000 0.257 31 T C 1.048 175.740 174.700 -0.014 0.000 1.105 31 T CA 0.722 62.819 62.100 -0.006 0.000 1.104 31 T CB -0.129 68.732 68.868 -0.011 0.000 0.925 31 T HN 0.594 nan 8.240 nan 0.000 0.498 32 G N 2.756 111.546 108.800 -0.017 0.000 2.326 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.286 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.286 32 G C -0.125 174.755 174.900 -0.033 0.000 1.096 32 G CA 0.483 45.569 45.100 -0.023 0.000 1.003 32 G HN 0.770 nan 8.290 nan 0.000 0.503 33 M N -0.797 118.772 119.600 -0.052 0.000 2.528 33 M HA 0.823 5.303 4.480 0.000 0.000 0.321 33 M C -0.225 176.001 176.300 -0.124 0.000 1.153 33 M CA -0.909 54.349 55.300 -0.069 0.000 0.951 33 M CB 1.959 34.520 32.600 -0.064 0.000 1.705 33 M HN 0.147 nan 8.290 nan 0.000 0.451 34 D N 1.109 121.443 120.400 -0.110 0.000 2.588 34 D HA 0.238 4.878 4.640 0.000 0.000 0.268 34 D C -0.053 176.134 176.300 -0.188 0.000 1.176 34 D CA -0.318 53.591 54.000 -0.152 0.000 1.080 34 D CB 0.161 40.947 40.800 -0.024 0.000 1.186 34 D HN 0.689 nan 8.370 nan 0.000 0.619 35 Y N -1.111 119.209 120.300 0.034 0.000 2.529 35 Y HA 0.201 4.751 4.550 0.000 0.000 0.290 35 Y C 1.633 177.561 175.900 0.046 0.000 1.177 35 Y CA 0.220 58.344 58.100 0.042 0.000 1.305 35 Y CB 0.067 38.549 38.460 0.038 0.000 1.047 35 Y HN 0.081 nan 8.280 nan 0.000 0.522 36 R N -1.073 119.510 120.500 0.139 0.000 2.393 36 R HA 0.175 4.515 4.340 0.000 0.000 0.244 36 R C 0.439 176.782 176.300 0.071 0.000 0.920 36 R CA 0.208 56.371 56.100 0.104 0.000 1.076 36 R CB 0.577 30.927 30.300 0.084 0.000 1.119 36 R HN 0.020 nan 8.270 nan 0.000 0.524 37 T N 0.070 114.657 114.554 0.056 0.000 2.804 37 T HA 0.590 4.940 4.350 0.000 0.000 0.290 37 T C -1.448 173.272 174.700 0.033 0.000 1.099 37 T CA -0.709 61.414 62.100 0.037 0.000 1.011 37 T CB 1.376 70.253 68.868 0.014 0.000 1.291 37 T HN 0.081 nan 8.240 nan 0.000 0.523 38 I N -0.646 119.933 120.570 0.015 0.000 3.264 38 I HA 0.753 4.923 4.170 0.000 0.000 0.315 38 I C -1.540 174.549 176.117 -0.047 0.000 1.154 38 I CA -1.297 59.994 61.300 -0.015 0.000 0.962 38 I CB 1.915 39.906 38.000 -0.016 0.000 1.265 38 I HN 0.521 nan 8.210 nan 0.000 0.463 39 R N 2.561 123.008 120.500 -0.088 0.000 2.480 39 R HA 0.614 4.954 4.340 0.000 0.000 0.306 39 R C -0.766 175.431 176.300 -0.172 0.000 0.958 39 R CA -0.639 55.400 56.100 -0.101 0.000 0.861 39 R CB 1.952 32.206 30.300 -0.077 0.000 1.171 39 R HN 0.723 nan 8.270 nan 0.000 0.445 40 R N 2.315 122.710 120.500 -0.174 0.000 2.604 40 R HA 0.414 4.754 4.340 0.000 0.000 0.281 40 R C -1.513 174.629 176.300 -0.265 0.000 1.020 40 R CA -0.705 55.250 56.100 -0.241 0.000 0.899 40 R CB 1.911 32.099 30.300 -0.188 0.000 1.205 40 R HN 0.484 nan 8.270 nan 0.000 0.450 41 K N 2.319 122.495 120.400 -0.373 0.000 2.565 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -1.699 174.521 176.600 -0.634 0.000 0.958 41 K CA -0.477 55.453 56.287 -0.594 0.000 0.806 41 K CB 1.335 33.243 32.500 -0.987 0.000 1.194 41 K HN 0.400 nan 8.250 nan 0.000 0.434 42 D N 4.610 124.761 120.400 -0.416 0.000 2.393 42 D HA 0.105 4.745 4.640 0.000 0.000 0.232 42 D C 0.254 176.403 176.300 -0.252 0.000 1.192 42 D CA -0.096 53.774 54.000 -0.217 0.000 0.882 42 D CB 0.228 40.996 40.800 -0.054 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.833 123.143 121.300 0.016 0.000 2.402 43 W HA -0.105 4.555 4.660 0.000 0.000 0.286 43 W C 1.061 177.590 176.519 0.017 0.000 1.221 43 W CA 0.126 57.478 57.345 0.013 0.000 1.257 43 W CB 0.073 29.540 29.460 0.012 0.000 1.120 43 W HN 0.220 nan 8.180 nan 0.000 0.551 44 S N -1.331 114.490 115.700 0.201 0.000 2.570 44 S HA 0.559 5.029 4.470 0.000 0.000 0.286 44 S C -0.375 174.272 174.600 0.078 0.000 1.099 44 S CA -1.046 57.227 58.200 0.121 0.000 0.913 44 S CB 1.755 65.025 63.200 0.117 0.000 1.085 44 S HN -0.129 nan 8.310 nan 0.000 0.480 45 S N 3.332 119.060 115.700 0.046 0.000 2.537 45 S HA 0.314 4.784 4.470 0.000 0.000 0.286 45 S C -2.268 172.339 174.600 0.011 0.000 1.299 45 S CA -0.398 57.815 58.200 0.022 0.000 1.067 45 S CB -0.250 62.954 63.200 0.006 0.000 0.864 45 S HN 0.591 nan 8.310 nan 0.000 0.494 46 P HA 0.204 nan 4.420 nan 0.000 0.269 46 P C -0.946 176.291 177.300 -0.106 0.000 1.215 46 P CA -0.170 62.869 63.100 -0.102 0.000 0.780 46 P CB 0.378 31.923 31.700 -0.258 0.000 0.898 47 L N 3.008 124.162 121.223 -0.114 0.000 2.322 47 L HA 0.406 4.746 4.340 0.000 0.000 0.281 47 L C 0.213 177.023 176.870 -0.100 0.000 1.014 47 L CA -0.708 54.084 54.840 -0.081 0.000 0.815 47 L CB 1.135 43.167 42.059 -0.044 0.000 1.247 47 L HN 0.258 nan 8.230 nan 0.000 0.421 48 N N 2.006 120.658 118.700 -0.081 0.000 2.422 48 N HA 0.393 5.133 4.740 0.000 0.000 0.266 48 N C -0.542 174.939 175.510 -0.049 0.000 1.007 48 N CA -0.311 52.694 53.050 -0.075 0.000 0.941 48 N CB 1.837 40.282 38.487 -0.070 0.000 1.115 48 N HN 0.577 nan 8.380 nan 0.000 0.492 49 T N -0.982 113.546 114.554 -0.043 0.000 2.965 49 T HA 0.700 5.050 4.350 0.000 0.000 0.306 49 T C 0.489 175.174 174.700 -0.024 0.000 0.991 49 T CA -0.325 61.758 62.100 -0.028 0.000 1.001 49 T CB 1.530 70.385 68.868 -0.021 0.000 0.984 49 T HN 0.676 nan 8.240 nan 0.000 0.446 50 A N 3.549 126.357 122.820 -0.020 0.000 5.483 50 A HA -0.184 4.136 4.320 0.000 0.000 0.309 50 A C 0.567 178.139 177.584 -0.020 0.000 1.898 50 A CA 1.018 53.045 52.037 -0.017 0.000 0.716 50 A CB -1.633 17.360 19.000 -0.011 0.000 1.309 50 A HN 1.139 nan 8.150 nan 0.000 0.380 51 L N 1.684 122.898 121.223 -0.015 0.000 2.796 51 L HA 0.311 4.651 4.340 0.000 0.000 0.235 51 L C 0.003 176.865 176.870 -0.014 0.000 1.344 51 L CA -0.078 54.753 54.840 -0.016 0.000 1.245 51 L CB -0.952 41.101 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.211 118.896 118.700 -0.024 0.000 2.405 52 N HA 0.357 5.097 4.740 0.000 0.000 0.274 52 N C -1.563 173.913 175.510 -0.058 0.000 1.170 52 N CA -0.404 52.631 53.050 -0.025 0.000 0.848 52 N CB 3.506 41.985 38.487 -0.014 0.000 1.629 52 N HN -0.126 nan 8.380 nan 0.000 0.481 53 V N 1.364 121.229 119.914 -0.081 0.000 2.444 53 V HA 0.306 4.426 4.120 0.000 0.000 0.294 53 V C -0.666 175.297 176.094 -0.219 0.000 1.022 53 V CA -0.437 61.745 62.300 -0.197 0.000 0.850 53 V CB 1.584 33.229 31.823 -0.297 0.000 0.992 53 V HN 0.678 nan 8.190 nan 0.000 0.426 54 Q N 5.640 125.311 119.800 -0.216 0.000 2.368 54 Q HA 0.391 4.731 4.340 0.000 0.000 0.256 54 Q C -1.726 174.164 176.000 -0.185 0.000 0.980 54 Q CA -0.631 55.103 55.803 -0.116 0.000 0.887 54 Q CB 1.022 29.737 28.738 -0.038 0.000 1.221 54 Q HN 0.796 nan 8.270 nan 0.000 0.458 55 Y N 3.053 123.397 120.300 0.073 0.000 2.539 55 Y HA 0.023 4.574 4.550 0.000 0.000 0.352 55 Y C 1.717 177.658 175.900 0.068 0.000 1.004 55 Y CA 0.171 58.319 58.100 0.080 0.000 1.278 55 Y CB 0.934 39.461 38.460 0.110 0.000 1.136 55 Y HN 0.755 nan 8.280 nan 0.000 0.528 56 T N -1.370 113.273 114.554 0.149 0.000 2.770 56 T HA -0.098 4.252 4.350 0.000 0.000 0.263 56 T C 0.639 175.423 174.700 0.140 0.000 1.039 56 T CA 1.209 63.378 62.100 0.115 0.000 1.142 56 T CB -0.014 68.899 68.868 0.075 0.000 0.868 56 T HN 0.423 nan 8.240 nan 0.000 0.435 57 N N 0.839 119.645 118.700 0.176 0.000 2.827 57 N HA 0.253 4.993 4.740 0.000 0.000 0.240 57 N C -2.042 173.627 175.510 0.265 0.000 1.352 57 N CA -0.235 52.943 53.050 0.212 0.000 0.760 57 N CB 1.274 39.889 38.487 0.213 0.000 1.426 57 N HN 0.215 nan 8.380 nan 0.000 0.561 58 T N 1.045 115.710 114.554 0.185 0.000 2.824 58 T HA 0.503 4.853 4.350 0.000 0.000 0.282 58 T C -0.458 174.214 174.700 -0.046 0.000 0.993 58 T CA -0.327 61.803 62.100 0.050 0.000 0.967 58 T CB 1.169 70.044 68.868 0.012 0.000 0.960 58 T HN 0.201 nan 8.240 nan 0.000 0.441 59 S N 2.781 118.442 115.700 -0.065 0.000 2.489 59 S HA 0.704 5.174 4.470 0.000 0.000 0.291 59 S C -0.362 173.943 174.600 -0.491 0.000 1.151 59 S CA -0.662 57.406 58.200 -0.219 0.000 1.082 59 S CB 0.503 63.858 63.200 0.257 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.671 122.704 120.570 -0.895 0.000 2.647 60 I HA 0.488 4.658 4.170 0.000 0.000 0.295 60 I C -1.097 174.464 176.117 -0.925 0.000 1.078 60 I CA -0.628 60.096 61.300 -0.961 0.000 1.048 60 I CB 1.923 39.170 38.000 -1.254 0.000 1.239 60 I HN 0.452 nan 8.210 nan 0.000 0.421 61 I N 4.887 125.191 120.570 -0.444 0.000 2.382 61 I HA 0.644 4.814 4.170 0.000 0.000 0.286 61 I C -0.261 175.805 176.117 -0.086 0.000 1.002 61 I CA -0.363 60.828 61.300 -0.182 0.000 1.135 61 I CB 1.724 39.703 38.000 -0.035 0.000 1.288 61 I HN 0.600 nan 8.210 nan 0.000 0.448 62 A N 4.247 127.106 122.820 0.065 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.573 178.273 177.584 0.193 0.000 1.089 62 A CA -0.111 52.017 52.037 0.153 0.000 0.736 62 A CB 1.233 20.396 19.000 0.271 0.000 1.195 62 A HN 1.102 nan 8.150 nan 0.000 0.447 63 G N 1.258 110.145 108.800 0.144 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 1.625 176.592 174.900 0.112 0.000 1.036 63 G CA 1.305 46.501 45.100 0.161 0.000 0.824 63 G HN 2.837 nan 8.290 nan 0.000 0.504 64 G N -1.766 107.081 108.800 0.078 0.000 2.168 64 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 64 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 64 G C 0.479 175.533 174.900 0.258 0.000 0.977 64 G CA 0.884 46.077 45.100 0.154 0.000 0.659 64 G HN 1.052 nan 8.290 nan 0.000 0.533 65 R N -0.353 120.289 120.500 0.235 0.000 2.229 65 R HA 0.483 4.823 4.340 0.000 0.000 0.328 65 R C -0.525 175.957 176.300 0.304 0.000 1.009 65 R CA -1.035 55.236 56.100 0.286 0.000 0.864 65 R CB 0.805 31.264 30.300 0.265 0.000 1.085 65 R HN 0.328 nan 8.270 nan 0.000 0.453 66 Y N 4.641 125.035 120.300 0.156 0.000 2.313 66 Y HA 0.462 5.012 4.550 0.000 0.000 0.332 66 Y C -0.791 175.201 175.900 0.154 0.000 1.071 66 Y CA -0.715 57.399 58.100 0.024 0.000 1.169 66 Y CB 0.634 39.071 38.460 -0.038 0.000 1.192 66 Y HN 0.561 nan 8.280 nan 0.000 0.487 67 F N 1.703 121.267 119.950 -0.643 0.000 2.668 67 F HA 0.673 5.200 4.527 0.000 0.000 0.309 67 F C -1.730 173.703 175.800 -0.612 0.000 1.117 67 F CA -1.300 56.419 58.000 -0.470 0.000 0.951 67 F CB 1.414 40.287 39.000 -0.212 0.000 1.323 67 F HN 0.372 nan 8.300 nan 0.000 0.451 68 E N 2.184 122.296 120.200 -0.146 0.000 2.222 68 E HA 0.551 4.901 4.350 0.000 0.000 0.267 68 E C -1.463 175.158 176.600 0.035 0.000 0.884 68 E CA -0.914 55.415 56.400 -0.118 0.000 0.764 68 E CB 2.872 32.555 29.700 -0.028 0.000 1.169 68 E HN 0.593 nan 8.360 nan 0.000 0.413 69 L N 4.312 125.547 121.223 0.020 0.000 2.264 69 L HA 0.392 4.732 4.340 0.000 0.000 0.287 69 L C -0.754 176.184 176.870 0.114 0.000 1.039 69 L CA -0.413 54.474 54.840 0.079 0.000 0.829 69 L CB 0.114 42.197 42.059 0.040 0.000 1.211 69 L HN 0.359 nan 8.230 nan 0.000 0.427 70 L N 4.178 125.463 121.223 0.105 0.000 2.318 70 L HA 0.368 4.708 4.340 0.000 0.000 0.277 70 L C 0.067 176.995 176.870 0.096 0.000 1.008 70 L CA -0.579 54.320 54.840 0.098 0.000 0.846 70 L CB 0.907 43.009 42.059 0.072 0.000 1.220 70 L HN 0.652 nan 8.230 nan 0.000 0.423 71 N N 1.618 120.381 118.700 0.107 0.000 2.714 71 N HA -0.228 4.512 4.740 0.000 0.000 0.253 71 N C -0.369 175.203 175.510 0.103 0.000 1.024 71 N CA 0.431 53.536 53.050 0.092 0.000 0.726 71 N CB -0.529 37.995 38.487 0.063 0.000 0.908 71 N HN 0.570 nan 8.380 nan 0.000 0.542 72 E N 0.821 121.113 120.200 0.154 0.000 2.092 72 E HA 0.299 4.649 4.350 0.000 0.000 0.271 72 E C -0.857 175.869 176.600 0.210 0.000 0.919 72 E CA -0.364 56.140 56.400 0.173 0.000 0.760 72 E CB 0.903 30.717 29.700 0.190 0.000 1.106 72 E HN 0.145 nan 8.360 nan 0.000 0.408 73 T N 3.626 118.262 114.554 0.138 0.000 2.799 73 T HA 0.443 4.793 4.350 0.000 0.000 0.286 73 T C -0.597 174.179 174.700 0.125 0.000 0.973 73 T CA -0.601 61.563 62.100 0.107 0.000 1.035 73 T CB 1.018 69.919 68.868 0.055 0.000 0.932 73 T HN 0.235 nan 8.240 nan 0.000 0.469 74 V N 2.721 122.714 119.914 0.131 0.000 2.409 74 V HA 0.651 4.771 4.120 0.000 0.000 0.291 74 V C 0.410 176.544 176.094 0.067 0.000 1.020 74 V CA -1.203 61.174 62.300 0.128 0.000 0.848 74 V CB 1.276 33.223 31.823 0.207 0.000 0.990 74 V HN 1.093 nan 8.190 nan 0.000 0.430 75 A N 6.383 129.235 122.820 0.053 0.000 2.401 75 A HA 0.760 5.080 4.320 0.000 0.000 0.259 75 A C -0.416 177.185 177.584 0.028 0.000 1.103 75 A CA -0.149 51.907 52.037 0.031 0.000 0.789 75 A CB 0.162 19.178 19.000 0.028 0.000 1.035 75 A HN 0.811 nan 8.150 nan 0.000 0.491 76 L N 1.453 122.684 121.223 0.014 0.000 2.322 76 L HA 0.519 4.859 4.340 0.000 0.000 0.269 76 L C 0.422 177.296 176.870 0.006 0.000 1.012 76 L CA -0.839 54.006 54.840 0.008 0.000 0.815 76 L CB 1.612 43.665 42.059 -0.009 0.000 1.295 76 L HN 0.761 nan 8.230 nan 0.000 0.438 77 K N 0.520 120.925 120.400 0.008 0.000 2.205 77 K HA 0.422 4.742 4.320 0.000 0.000 0.279 77 K C 0.055 176.655 176.600 -0.000 0.000 1.027 77 K CA -0.379 55.913 56.287 0.008 0.000 0.932 77 K CB 1.271 33.782 32.500 0.017 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.508 111.308 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 78 G C -0.478 174.419 174.900 -0.004 0.000 1.231 78 G CA -0.222 44.875 45.100 -0.005 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.046 119.349 120.400 -0.008 0.000 2.686 79 D HA -0.153 4.487 4.640 0.000 0.000 0.235 79 D C 0.272 176.569 176.300 -0.004 0.000 1.160 79 D CA 1.558 55.553 54.000 -0.007 0.000 0.645 79 D CB -0.761 40.037 40.800 -0.003 0.000 1.039 79 D HN 0.401 nan 8.370 nan 0.000 0.423 80 S N -1.548 114.146 115.700 -0.010 0.000 2.607 80 S HA 0.642 5.112 4.470 0.000 0.000 0.273 80 S C -0.644 173.937 174.600 -0.032 0.000 1.148 80 S CA -0.879 57.318 58.200 -0.005 0.000 0.833 80 S CB 2.351 65.556 63.200 0.009 0.000 1.130 80 S HN -0.030 nan 8.310 nan 0.000 0.470 81 V N 2.843 122.737 119.914 -0.033 0.000 2.318 81 V HA 0.347 4.467 4.120 0.000 0.000 0.271 81 V C -0.654 175.344 176.094 -0.160 0.000 1.030 81 V CA -0.681 61.540 62.300 -0.131 0.000 0.844 81 V CB 0.307 32.053 31.823 -0.129 0.000 1.015 81 V HN 0.737 nan 8.190 nan 0.000 0.460 82 N N 4.181 122.762 118.700 -0.198 0.000 2.422 82 N HA 0.440 5.180 4.740 0.000 0.000 0.266 82 N C -1.141 174.222 175.510 -0.244 0.000 1.007 82 N CA -0.403 52.580 53.050 -0.112 0.000 0.941 82 N CB 0.825 39.279 38.487 -0.055 0.000 1.115 82 N HN 0.563 nan 8.380 nan 0.000 0.492 83 Y N 2.519 122.824 120.300 0.009 0.000 2.454 83 Y HA 0.289 4.839 4.550 -0.000 0.000 0.345 83 Y C 0.092 175.969 175.900 -0.038 0.000 0.970 83 Y CA -0.867 57.208 58.100 -0.041 0.000 1.204 83 Y CB 0.472 38.959 38.460 0.045 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.690 125.163 120.570 -0.162 0.000 2.396 84 I HA 0.138 4.308 4.170 0.000 0.000 0.289 84 I C -0.090 175.776 176.117 -0.419 0.000 1.056 84 I CA -0.534 60.608 61.300 -0.264 0.000 1.365 84 I CB -0.271 37.451 38.000 -0.464 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.629 122.660 119.070 -0.064 0.000 2.529 85 H HA 0.707 5.263 4.556 0.000 0.000 0.348 85 H C -0.065 175.428 175.328 0.274 0.000 1.152 85 H CA -0.647 55.465 56.048 0.108 0.000 1.202 85 H CB 1.798 31.613 29.762 0.087 0.000 1.562 85 H HN 0.720 nan 8.280 nan 0.000 0.515 86 A N 2.870 125.982 122.820 0.487 0.000 2.276 86 A HA 0.405 4.725 4.320 0.000 0.000 0.316 86 A C -0.564 177.137 177.584 0.196 0.000 1.229 86 A CA -0.833 51.405 52.037 0.334 0.000 0.851 86 A CB 0.149 19.375 19.000 0.376 0.000 1.165 86 A HN 0.759 nan 8.150 nan 0.000 0.513 87 N N 2.499 121.243 118.700 0.074 0.000 2.407 87 N HA 0.449 5.189 4.740 0.000 0.000 0.277 87 N C -1.271 174.211 175.510 -0.048 0.000 0.995 87 N CA -0.115 52.954 53.050 0.031 0.000 0.903 87 N CB 1.871 40.371 38.487 0.022 0.000 1.218 87 N HN 0.554 nan 8.380 nan 0.000 0.487 88 I N 1.155 121.709 120.570 -0.028 0.000 2.355 88 I HA 0.176 4.346 4.170 0.000 0.000 0.288 88 I C -0.391 175.707 176.117 -0.032 0.000 0.999 88 I CA -0.554 60.713 61.300 -0.055 0.000 1.163 88 I CB 1.387 39.371 38.000 -0.025 0.000 1.316 88 I HN 0.255 nan 8.210 nan 0.000 0.454 89 D N 6.977 127.352 120.400 -0.042 0.000 2.454 89 D HA 0.303 4.943 4.640 0.000 0.000 0.247 89 D C 0.659 176.943 176.300 -0.026 0.000 1.129 89 D CA -0.401 53.581 54.000 -0.029 0.000 0.877 89 D CB 1.448 42.231 40.800 -0.029 0.000 1.082 89 D HN 0.418 nan 8.370 nan 0.000 0.537 90 L N 2.257 123.471 121.223 -0.017 0.000 2.362 90 L HA -0.083 4.257 4.340 0.000 0.000 0.219 90 L C 2.341 179.206 176.870 -0.007 0.000 1.134 90 L CA 1.340 56.175 54.840 -0.009 0.000 0.807 90 L CB -0.497 41.562 42.059 0.000 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.932 110.616 114.554 -0.010 0.000 2.951 91 T HA -0.116 4.234 4.350 0.000 0.000 0.268 91 T C 1.266 175.961 174.700 -0.009 0.000 1.073 91 T CA 0.397 62.493 62.100 -0.008 0.000 1.134 91 T CB -0.107 68.755 68.868 -0.009 0.000 0.884 91 T HN 0.141 nan 8.240 nan 0.000 0.479 92 Q N 1.939 121.730 119.800 -0.014 0.000 3.026 92 Q HA 0.239 4.579 4.340 0.000 0.000 0.258 92 Q C 1.141 177.133 176.000 -0.014 0.000 1.388 92 Q CA 0.022 55.816 55.803 -0.015 0.000 1.000 92 Q CB 0.062 28.787 28.738 -0.022 0.000 1.634 92 Q HN 0.432 nan 8.270 nan 0.000 0.571 93 T N 0.948 115.499 114.554 -0.006 0.000 2.649 93 T HA -0.276 4.074 4.350 0.000 0.000 0.268 93 T C 1.571 176.270 174.700 -0.001 0.000 1.036 93 T CA 2.085 64.185 62.100 -0.001 0.000 1.157 93 T CB 0.226 69.096 68.868 0.003 0.000 0.861 93 T HN 0.643 nan 8.240 nan 0.000 0.445 94 A N 1.228 124.046 122.820 -0.003 0.000 1.930 94 A HA 0.052 4.372 4.320 0.000 0.000 0.215 94 A C 1.167 178.746 177.584 -0.008 0.000 1.176 94 A CA 0.754 52.790 52.037 -0.002 0.000 0.632 94 A CB 0.098 19.098 19.000 -0.000 0.000 0.819 94 A HN 0.512 nan 8.150 nan 0.000 0.445 95 N N -0.219 118.470 118.700 -0.018 0.000 2.750 95 N HA 0.182 4.922 4.740 0.000 0.000 0.253 95 N C -2.522 172.957 175.510 -0.051 0.000 1.408 95 N CA -0.876 52.155 53.050 -0.032 0.000 0.780 95 N CB 1.431 39.902 38.487 -0.026 0.000 1.191 95 N HN 0.224 nan 8.380 nan 0.000 0.511 96 P HA -0.013 nan 4.420 nan 0.000 0.225 96 P C 0.433 177.654 177.300 -0.131 0.000 1.156 96 P CA 0.652 63.706 63.100 -0.075 0.000 0.787 96 P CB 0.735 32.401 31.700 -0.056 0.000 0.802 97 V N 0.705 120.499 119.914 -0.200 0.000 2.513 97 V HA 0.487 4.607 4.120 0.000 0.000 0.299 97 V C 0.298 176.267 176.094 -0.210 0.000 1.035 97 V CA -0.425 61.681 62.300 -0.324 0.000 0.889 97 V CB 1.595 32.979 31.823 -0.731 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.634 120.241 115.700 -0.155 0.000 2.564 98 S HA 0.816 5.286 4.470 0.000 0.000 0.274 98 S C -1.263 173.337 174.600 -0.000 0.000 1.124 98 S CA -0.898 57.267 58.200 -0.060 0.000 0.869 98 S CB 1.676 64.858 63.200 -0.030 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.273 123.531 121.223 0.059 0.000 2.331 99 L HA 0.821 5.161 4.340 0.000 0.000 0.275 99 L C -0.024 176.917 176.870 0.119 0.000 1.022 99 L CA -0.657 54.266 54.840 0.138 0.000 0.812 99 L CB 2.085 44.258 42.059 0.191 0.000 1.257 99 L HN 1.014 nan 8.230 nan 0.000 0.435 100 S N 0.855 116.641 115.700 0.144 0.000 2.569 100 S HA 0.848 5.318 4.470 0.000 0.000 0.280 100 S C -0.855 173.831 174.600 0.143 0.000 1.111 100 S CA -0.813 57.451 58.200 0.107 0.000 0.887 100 S CB 2.161 65.390 63.200 0.047 0.000 1.095 100 S HN 0.720 nan 8.310 nan 0.000 0.476 101 A N 1.830 124.715 122.820 0.109 0.000 2.273 101 A HA 0.732 5.052 4.320 0.000 0.000 0.315 101 A C -0.211 177.442 177.584 0.115 0.000 1.256 101 A CA -0.623 51.483 52.037 0.115 0.000 0.851 101 A CB 0.338 19.381 19.000 0.072 0.000 1.172 101 A HN 0.838 nan 8.150 nan 0.000 0.508 102 E N 0.843 121.157 120.200 0.191 0.000 2.299 102 E HA 0.380 4.730 4.350 0.000 0.000 0.265 102 E C 0.651 177.393 176.600 0.237 0.000 0.911 102 E CA -0.242 56.248 56.400 0.149 0.000 0.789 102 E CB 1.561 31.276 29.700 0.024 0.000 1.246 102 E HN 0.668 nan 8.360 nan 0.000 0.427 103 T N -1.843 112.801 114.554 0.151 0.000 3.035 103 T HA 0.212 4.562 4.350 0.000 0.000 0.268 103 T C 0.587 175.395 174.700 0.181 0.000 1.109 103 T CA 0.441 62.642 62.100 0.169 0.000 1.119 103 T CB 0.100 69.015 68.868 0.078 0.000 0.900 103 T HN 0.423 nan 8.240 nan 0.000 0.503 104 A N 0.871 123.698 122.820 0.012 0.000 2.593 104 A HA 0.643 4.963 4.320 0.000 0.000 0.290 104 A C -0.994 176.252 177.584 -0.563 0.000 1.126 104 A CA -0.948 50.842 52.037 -0.412 0.000 0.695 104 A CB 0.894 19.767 19.000 -0.212 0.000 1.290 104 A HN 0.128 nan 8.150 nan 0.000 0.414 105 N N 1.463 119.663 118.700 -0.832 0.000 2.415 105 N HA 0.084 4.824 4.740 0.000 0.000 0.250 105 N C -0.744 174.756 175.510 -0.018 0.000 1.127 105 N CA -0.009 52.842 53.050 -0.331 0.000 0.945 105 N CB 0.060 38.360 38.487 -0.313 0.000 1.196 105 N HN 0.489 nan 8.380 nan 0.000 0.499 106 N N 1.483 120.353 118.700 0.284 0.000 2.320 106 N HA 0.036 4.776 4.740 0.000 0.000 0.237 106 N C -0.582 175.015 175.510 0.146 0.000 1.129 106 N CA -0.098 53.010 53.050 0.097 0.000 0.854 106 N CB 0.251 38.673 38.487 -0.107 0.000 1.083 106 N HN 0.297 nan 8.380 nan 0.000 0.504 107 S N 1.885 117.703 115.700 0.196 0.000 2.544 107 S HA -0.021 4.449 4.470 0.000 0.000 0.290 107 S C 1.397 176.050 174.600 0.089 0.000 1.276 107 S CA -0.226 58.067 58.200 0.154 0.000 1.075 107 S CB 0.379 63.645 63.200 0.109 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.772 120.520 118.700 0.080 0.000 2.250 108 N HA 0.142 4.882 4.740 0.000 0.000 0.190 108 N C 0.987 176.521 175.510 0.040 0.000 1.116 108 N CA 0.444 53.519 53.050 0.043 0.000 0.881 108 N CB -0.374 38.124 38.487 0.020 0.000 1.006 108 N HN 0.771 nan 8.380 nan 0.000 0.491 109 G N 0.284 109.128 108.800 0.074 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.243 174.653 174.900 -0.006 0.000 1.021 109 G CA 0.487 45.646 45.100 0.099 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.958 120.827 119.914 -0.075 0.000 2.529 110 V HA 0.138 4.258 4.120 0.000 0.000 0.292 110 V C 0.883 176.657 176.094 -0.532 0.000 1.028 110 V CA 0.073 62.255 62.300 -0.197 0.000 1.074 110 V CB 1.416 33.170 31.823 -0.114 0.000 0.958 110 V HN 0.415 nan 8.190 nan 0.000 0.481 111 D N 5.184 125.197 120.400 -0.645 0.000 2.455 111 D HA 0.076 4.716 4.640 0.000 0.000 0.234 111 D C 1.173 177.165 176.300 -0.512 0.000 1.224 111 D CA -0.234 53.150 54.000 -1.027 0.000 0.999 111 D CB 0.468 40.972 40.800 -0.493 0.000 1.072 111 D HN 0.604 nan 8.370 nan 0.000 0.514 112 I N 0.301 120.611 120.570 -0.435 0.000 2.928 112 I HA -0.024 4.146 4.170 0.000 0.000 0.266 112 I C 1.067 177.172 176.117 -0.019 0.000 1.234 112 I CA 0.277 61.504 61.300 -0.122 0.000 1.483 112 I CB -0.053 37.930 38.000 -0.029 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.384 120.111 118.700 0.045 0.000 2.424 113 N HA 0.006 4.746 4.740 0.000 0.000 0.178 113 N C 0.994 176.528 175.510 0.041 0.000 1.060 113 N CA 0.542 53.643 53.050 0.084 0.000 0.901 113 N CB -0.064 38.520 38.487 0.162 0.000 0.979 113 N HN 0.523 nan 8.380 nan 0.000 0.451 114 N N -0.515 118.194 118.700 0.014 0.000 2.317 114 N HA 0.127 4.867 4.740 0.000 0.000 0.199 114 N C 0.773 176.275 175.510 -0.013 0.000 1.145 114 N CA 0.299 53.354 53.050 0.008 0.000 0.882 114 N CB 1.717 40.217 38.487 0.022 0.000 1.113 114 N HN 0.093 nan 8.380 nan 0.000 0.486 115 G N -0.016 108.758 108.800 -0.042 0.000 2.921 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 115 G C -0.827 174.044 174.900 -0.048 0.000 1.370 115 G CA -0.284 44.791 45.100 -0.042 0.000 0.847 115 G HN 0.085 nan 8.290 nan 0.000 0.532 116 S N -1.627 114.048 115.700 -0.040 0.000 2.669 116 S HA 0.851 5.321 4.470 0.000 0.000 0.270 116 S C 0.450 175.020 174.600 -0.049 0.000 1.225 116 S CA 0.371 58.549 58.200 -0.036 0.000 0.991 116 S CB 1.273 64.458 63.200 -0.025 0.000 0.987 116 S HN 2.594 nan 8.310 nan 0.000 0.552 117 G N -0.861 107.914 108.800 -0.041 0.000 2.392 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.677 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.677 117 G C -1.366 173.510 174.900 -0.040 0.000 1.334 117 G CA -0.537 44.537 45.100 -0.043 0.000 0.961 117 G HN 1.317 nan 8.290 nan 0.000 0.616 118 V N 0.932 120.826 119.914 -0.033 0.000 2.407 118 V HA 0.581 4.701 4.120 0.000 0.000 0.278 118 V C 0.529 176.613 176.094 -0.017 0.000 1.037 118 V CA -0.615 61.671 62.300 -0.024 0.000 0.900 118 V CB 1.269 33.080 31.823 -0.020 0.000 0.983 118 V HN 0.986 nan 8.190 nan 0.000 0.459 119 L N 6.630 127.852 121.223 -0.002 0.000 2.290 119 L HA 0.466 4.806 4.340 0.000 0.000 0.284 119 L C -0.078 176.832 176.870 0.067 0.000 1.078 119 L CA 0.304 55.163 54.840 0.031 0.000 0.815 119 L CB 0.467 42.566 42.059 0.066 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.779 125.233 120.400 0.090 0.000 2.323 120 K HA 0.678 4.998 4.320 0.000 0.000 0.259 120 K C -1.638 175.090 176.600 0.214 0.000 0.947 120 K CA -0.751 55.623 56.287 0.146 0.000 0.819 120 K CB 2.523 35.081 32.500 0.096 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 3.592 123.667 119.914 0.267 0.000 2.612 121 V HA 0.204 4.324 4.120 0.000 0.000 0.301 121 V C -1.013 175.183 176.094 0.170 0.000 1.059 121 V CA -0.813 61.618 62.300 0.218 0.000 0.886 121 V CB 1.463 33.399 31.823 0.188 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.108 126.378 119.300 -0.049 0.000 2.585 122 C HA 0.534 4.994 4.460 0.000 0.000 0.406 122 C C 1.138 176.111 174.990 -0.028 0.000 1.312 122 C CA 0.214 59.029 59.018 -0.337 0.000 1.924 122 C CB -0.510 26.936 27.740 -0.490 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.700 121.585 119.950 -0.109 0.000 2.834 123 F HA 0.534 5.061 4.527 0.000 0.000 0.332 123 F C -0.033 175.742 175.800 -0.042 0.000 1.056 123 F CA -0.350 57.612 58.000 -0.064 0.000 1.178 123 F CB -0.015 38.941 39.000 -0.073 0.000 1.037 123 F HN 0.351 nan 8.300 nan 0.000 0.580 124 D N 0.853 120.944 120.400 -0.515 0.000 2.756 124 D HA 0.536 5.176 4.640 0.000 0.000 0.226 124 D C -1.183 174.949 176.300 -0.279 0.000 1.186 124 D CA -0.237 53.576 54.000 -0.312 0.000 0.845 124 D CB 3.019 43.626 40.800 -0.323 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.734 122.179 120.570 -0.210 0.000 2.411 125 I HA 0.336 4.507 4.170 0.000 0.000 0.284 125 I C -0.664 175.315 176.117 -0.230 0.000 1.012 125 I CA -0.864 60.251 61.300 -0.308 0.000 1.119 125 I CB 1.857 39.658 38.000 -0.332 0.000 1.261 125 I HN -0.053 nan 8.210 nan 0.000 0.448 126 V N 4.923 124.700 119.914 -0.228 0.000 2.357 126 V HA 0.355 4.475 4.120 0.000 0.000 0.284 126 V C 0.205 176.210 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.841 126 V CB 1.577 33.335 31.823 -0.108 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.998 118.480 114.554 -0.121 0.000 2.837 127 T HA 0.575 4.925 4.350 0.000 0.000 0.285 127 T C 0.368 175.028 174.700 -0.067 0.000 0.984 127 T CA -0.341 61.701 62.100 -0.096 0.000 1.049 127 T CB 1.308 70.124 68.868 -0.086 0.000 0.947 127 T HN 0.890 nan 8.240 nan 0.000 0.472 128 T N -0.491 114.032 114.554 -0.052 0.000 2.940 128 T HA 0.782 5.132 4.350 0.000 0.000 0.288 128 T C 0.368 175.052 174.700 -0.028 0.000 1.045 128 T CA -0.849 61.228 62.100 -0.038 0.000 1.018 128 T CB 1.635 70.484 68.868 -0.032 0.000 1.151 128 T HN 0.569 nan 8.240 nan 0.000 0.529 129 S N -0.195 115.491 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.122 4.470 0.000 0.000 0.292 129 S C 1.620 176.212 174.600 -0.013 0.000 1.108 129 S CA -0.287 57.903 58.200 -0.017 0.000 0.992 129 S CB 0.400 63.590 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.232 108.562 108.800 -0.010 0.000 2.572 130 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 130 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 130 G C 1.164 176.059 174.900 -0.008 0.000 1.133 130 G CA 1.059 46.155 45.100 -0.008 0.000 0.791 130 G HN 0.937 nan 8.290 nan 0.000 0.538 131 T N -3.910 110.637 114.554 -0.011 0.000 2.978 131 T HA 0.525 4.875 4.350 0.000 0.000 0.248 131 T C 0.977 175.668 174.700 -0.014 0.000 1.018 131 T CA 0.957 63.051 62.100 -0.011 0.000 1.026 131 T CB 1.090 69.951 68.868 -0.010 0.000 1.032 131 T HN 0.614 nan 8.240 nan 0.000 0.485 132 G N 0.584 109.373 108.800 -0.018 0.000 2.490 132 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 132 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 132 G C -1.740 173.143 174.900 -0.029 0.000 1.286 132 G CA -0.429 44.657 45.100 -0.023 0.000 0.825 132 G HN 0.228 nan 8.290 nan 0.000 0.479 133 V N 1.317 121.209 119.914 -0.037 0.000 2.508 133 V HA 0.354 4.474 4.120 0.000 0.000 0.281 133 V C 1.695 177.765 176.094 -0.040 0.000 1.041 133 V CA 0.919 63.192 62.300 -0.045 0.000 1.016 133 V CB 0.819 32.608 31.823 -0.057 0.000 0.984 133 V HN 1.113 nan 8.190 nan 0.000 0.478 134 T N 0.014 114.543 114.554 -0.041 0.000 3.042 134 T HA 0.181 4.531 4.350 0.000 0.000 0.245 134 T C 0.629 175.305 174.700 -0.038 0.000 1.029 134 T CA 0.536 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.307 69.156 68.868 -0.031 0.000 0.917 134 T HN 0.836 nan 8.240 nan 0.000 0.467 135 S N -0.173 115.498 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.000 0.000 0.269 135 S C -1.364 173.198 174.600 -0.063 0.000 1.153 135 S CA -0.804 57.366 58.200 -0.050 0.000 0.835 135 S CB 1.928 65.101 63.200 -0.045 0.000 1.122 135 S HN 0.217 nan 8.310 nan 0.000 0.462 136 T N 1.637 116.157 114.554 -0.057 0.000 2.881 136 T HA 0.645 4.995 4.350 0.000 0.000 0.290 136 T C -1.241 173.429 174.700 -0.050 0.000 1.000 136 T CA -0.735 61.328 62.100 -0.062 0.000 0.978 136 T CB 1.624 70.461 68.868 -0.052 0.000 0.997 136 T HN 0.754 nan 8.240 nan 0.000 0.443 137 K N 3.713 124.077 120.400 -0.061 0.000 2.507 137 K HA 0.509 4.829 4.320 0.000 0.000 0.252 137 K C -2.808 173.769 176.600 -0.037 0.000 0.943 137 K CA -2.244 54.016 56.287 -0.045 0.000 0.808 137 K CB 1.814 34.283 32.500 -0.051 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.238 177.067 177.300 0.008 0.000 1.244 138 P CA -0.565 62.542 63.100 0.012 0.000 0.801 138 P CB 0.774 32.490 31.700 0.027 0.000 1.006 139 I N 1.465 122.049 120.570 0.025 0.000 2.575 139 I HA 0.062 4.232 4.170 0.000 0.000 0.285 139 I C 0.787 176.920 176.117 0.027 0.000 1.085 139 I CA -0.536 60.781 61.300 0.028 0.000 1.403 139 I CB 0.870 38.893 38.000 0.039 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.769 126.694 119.914 0.019 0.000 2.673 140 V HA -0.058 4.062 4.120 0.000 0.000 0.303 140 V C 0.564 176.663 176.094 0.009 0.000 1.046 140 V CA -0.180 62.126 62.300 0.010 0.000 1.126 140 V CB 0.169 31.997 31.823 0.009 0.000 0.934 140 V HN 0.679 nan 8.190 nan 0.000 0.487 141 Q N 2.904 122.702 119.800 -0.004 0.000 2.390 141 Q HA 0.308 4.648 4.340 0.000 0.000 0.249 141 Q C -0.255 175.739 176.000 -0.011 0.000 0.996 141 Q CA -0.231 55.565 55.803 -0.011 0.000 0.899 141 Q CB 1.050 29.770 28.738 -0.028 0.000 1.216 141 Q HN 0.778 nan 8.270 nan 0.000 0.465 142 T N 1.561 116.111 114.554 -0.007 0.000 2.817 142 T HA 0.261 4.611 4.350 0.000 0.000 0.293 142 T C 0.041 174.734 174.700 -0.013 0.000 0.964 142 T CA -0.371 61.725 62.100 -0.007 0.000 1.085 142 T CB 0.907 69.775 68.868 0.000 0.000 0.921 142 T HN 0.288 nan 8.240 nan 0.000 0.502 143 S N 2.776 118.468 115.700 -0.013 0.000 2.448 143 S HA 0.368 4.838 4.470 0.000 0.000 0.320 143 S C 0.159 174.752 174.600 -0.011 0.000 1.071 143 S CA -0.752 57.439 58.200 -0.015 0.000 1.113 143 S CB 0.710 63.901 63.200 -0.015 0.000 0.972 143 S HN 0.669 nan 8.310 nan 0.000 0.465 144 T N 5.260 119.807 114.554 -0.012 0.000 2.762 144 T HA 0.480 4.830 4.350 0.000 0.000 0.303 144 T C -0.210 174.485 174.700 -0.009 0.000 0.977 144 T CA -0.301 61.794 62.100 -0.009 0.000 0.961 144 T CB -0.153 68.710 68.868 -0.008 0.000 0.944 144 T HN 0.362 nan 8.240 nan 0.000 0.481 145 L N 2.283 123.502 121.223 -0.007 0.000 2.341 145 L HA 0.517 4.857 4.340 0.000 0.000 0.267 145 L C 1.161 178.029 176.870 -0.004 0.000 1.009 145 L CA -0.970 53.867 54.840 -0.006 0.000 0.819 145 L CB 1.742 43.797 42.059 -0.007 0.000 1.323 145 L HN 0.379 nan 8.230 nan 0.000 0.425 146 D N 0.006 120.404 120.400 -0.003 0.000 2.144 146 D HA -0.019 4.621 4.640 0.000 0.000 0.207 146 D C 0.247 176.545 176.300 -0.003 0.000 0.970 146 D CA 0.945 54.944 54.000 -0.002 0.000 0.853 146 D CB 0.685 41.485 40.800 -0.000 0.000 1.007 146 D HN 0.343 nan 8.370 nan 0.000 0.469 147 S N -0.816 114.881 115.700 -0.004 0.000 2.603 147 S HA 0.554 5.024 4.470 0.000 0.000 0.274 147 S C -1.340 173.256 174.600 -0.006 0.000 1.168 147 S CA -0.767 57.430 58.200 -0.005 0.000 0.963 147 S CB 0.408 63.605 63.200 -0.005 0.000 1.078 147 S HN 0.102 nan 8.310 nan 0.000 0.477 148 I N 3.266 123.831 120.570 -0.008 0.000 2.433 148 I HA 0.460 4.630 4.170 0.000 0.000 0.292 148 I C -0.079 176.032 176.117 -0.010 0.000 1.001 148 I CA -0.597 60.698 61.300 -0.009 0.000 1.119 148 I CB 2.120 40.114 38.000 -0.009 0.000 1.289 148 I HN 0.564 nan 8.210 nan 0.000 0.438 149 S N 6.215 121.909 115.700 -0.010 0.000 2.498 149 S HA 0.665 5.135 4.470 0.000 0.000 0.324 149 S C -1.003 173.590 174.600 -0.011 0.000 1.071 149 S CA -0.469 57.724 58.200 -0.011 0.000 1.113 149 S CB 1.098 64.292 63.200 -0.010 0.000 0.976 149 S HN 0.445 nan 8.310 nan 0.000 0.462 150 V N 5.163 125.070 119.914 -0.012 0.000 3.040 150 V HA 0.552 4.672 4.120 0.000 0.000 0.312 150 V C -0.107 175.980 176.094 -0.012 0.000 1.115 150 V CA -0.718 61.575 62.300 -0.012 0.000 0.998 150 V CB 2.305 34.121 31.823 -0.012 0.000 1.042 150 V HN 0.966 nan 8.190 nan 0.000 0.433 151 N N 1.696 120.389 118.700 -0.012 0.000 2.240 151 N HA 0.160 4.900 4.740 0.000 0.000 0.187 151 N C -0.253 175.250 175.510 -0.012 0.000 1.042 151 N CA 0.847 53.890 53.050 -0.012 0.000 0.861 151 N CB 0.205 38.686 38.487 -0.011 0.000 1.026 151 N HN 0.726 nan 8.380 nan 0.000 0.441 152 D N -0.138 120.256 120.400 -0.011 0.000 2.645 152 D HA 0.336 4.976 4.640 0.000 0.000 0.228 152 D C -0.746 175.548 176.300 -0.010 0.000 1.148 152 D CA -0.308 53.686 54.000 -0.011 0.000 0.860 152 D CB 2.968 43.763 40.800 -0.010 0.000 1.548 152 D HN -0.047 nan 8.370 nan 0.000 0.460 153 M N 0.771 120.365 119.600 -0.010 0.000 2.378 153 M HA 0.319 4.799 4.480 0.000 0.000 0.289 153 M C -1.780 174.515 176.300 -0.009 0.000 1.136 153 M CA -0.238 55.056 55.300 -0.010 0.000 0.917 153 M CB 2.387 34.981 32.600 -0.010 0.000 1.669 153 M HN 0.155 nan 8.290 nan 0.000 0.461 154 T N 3.510 118.059 114.554 -0.009 0.000 2.792 154 T HA 0.602 4.952 4.350 0.000 0.000 0.280 154 T C -1.019 173.676 174.700 -0.008 0.000 0.990 154 T CA -0.524 61.571 62.100 -0.008 0.000 0.960 154 T CB 1.503 70.366 68.868 -0.008 0.000 0.939 154 T HN 0.456 nan 8.240 nan 0.000 0.439 155 V N 3.411 123.321 119.914 -0.007 0.000 2.384 155 V HA 0.319 4.440 4.120 0.000 0.000 0.287 155 V C 1.224 177.314 176.094 -0.006 0.000 1.020 155 V CA -0.486 61.810 62.300 -0.007 0.000 0.850 155 V CB 1.557 33.377 31.823 -0.006 0.000 0.987 155 V HN 1.086 nan 8.190 nan 0.000 0.436 156 S N 3.019 118.715 115.700 -0.007 0.000 2.470 156 S HA 0.136 4.606 4.470 0.000 0.000 0.222 156 S C 1.235 175.832 174.600 -0.005 0.000 1.024 156 S CA 0.512 58.708 58.200 -0.007 0.000 0.931 156 S CB 0.306 63.501 63.200 -0.008 0.000 0.791 156 S HN 0.818 nan 8.310 nan 0.000 0.513 157 G N 0.950 109.747 108.800 -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 -0.416 174.483 174.900 -0.002 0.000 1.980 157 G CA -0.160 44.938 45.100 -0.003 0.000 0.828 157 G HN 0.462 nan 8.290 nan 0.000 0.680 158 S N -1.149 114.550 115.700 -0.002 0.000 2.588 158 S HA 0.570 5.040 4.470 0.000 0.000 0.275 158 S C -1.144 173.455 174.600 -0.001 0.000 1.130 158 S CA -0.392 57.807 58.200 -0.001 0.000 0.855 158 S CB 1.859 65.059 63.200 0.000 0.000 1.116 158 S HN 0.379 nan 8.310 nan 0.000 0.472 159 I N 1.859 122.428 120.570 -0.001 0.000 2.354 159 I HA 0.328 4.498 4.170 0.000 0.000 0.292 159 I C -0.674 175.443 176.117 -0.001 0.000 0.989 159 I CA -0.458 60.841 61.300 -0.002 0.000 1.188 159 I CB 1.388 39.386 38.000 -0.003 0.000 1.342 159 I HN 0.546 nan 8.210 nan 0.000 0.457 160 D N 6.642 127.042 120.400 -0.000 0.000 2.359 160 D HA 0.425 5.065 4.640 0.000 0.000 0.230 160 D C -0.562 175.737 176.300 -0.001 0.000 1.118 160 D CA -0.362 53.639 54.000 0.001 0.000 0.844 160 D CB 1.118 41.920 40.800 0.003 0.000 1.059 160 D HN 0.308 nan 8.370 nan 0.000 0.493 161 V N 1.797 121.709 119.914 -0.002 0.000 2.881 161 V HA 0.776 4.896 4.120 0.000 0.000 0.316 161 V C -2.379 173.712 176.094 -0.005 0.000 1.070 161 V CA -2.121 60.176 62.300 -0.005 0.000 0.976 161 V CB 1.090 32.908 31.823 -0.008 0.000 1.038 161 V HN 0.416 nan 8.190 nan 0.000 0.446 162 P HA 0.374 nan 4.420 nan 0.000 0.268 162 P C -0.916 176.377 177.300 -0.011 0.000 1.205 162 P CA 0.004 63.099 63.100 -0.009 0.000 0.771 162 P CB 0.764 32.455 31.700 -0.015 0.000 0.858 163 V N 3.644 123.559 119.914 0.002 0.000 2.588 163 V HA 0.365 4.485 4.120 0.000 0.000 0.304 163 V C -0.134 175.982 176.094 0.036 0.000 1.042 163 V CA -0.529 61.779 62.300 0.013 0.000 0.877 163 V CB 1.640 33.477 31.823 0.023 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 2.049 121.884 119.800 0.057 0.000 2.375 164 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 164 Q C -0.636 175.565 176.000 0.336 0.000 1.074 164 Q CA -0.618 55.278 55.803 0.156 0.000 0.808 164 Q CB 2.933 31.720 28.738 0.082 0.000 1.327 164 Q HN 0.946 nan 8.270 nan 0.000 0.441 165 T N -0.573 114.167 114.554 0.309 0.000 2.908 165 T HA 0.791 5.141 4.350 0.000 0.000 0.290 165 T C -1.025 173.701 174.700 0.043 0.000 1.034 165 T CA -0.823 61.399 62.100 0.204 0.000 1.010 165 T CB 1.528 70.453 68.868 0.094 0.000 1.068 165 T HN 0.391 nan 8.240 nan 0.000 0.481 166 L N 1.181 122.270 121.223 -0.224 0.000 2.526 166 L HA 0.662 5.002 4.340 0.000 0.000 0.263 166 L C -0.945 175.789 176.870 -0.226 0.000 0.943 166 L CA -0.140 54.478 54.840 -0.370 0.000 0.859 166 L CB 2.485 43.961 42.059 -0.973 0.000 1.313 166 L HN 0.932 nan 8.230 nan 0.000 0.406 167 T N 4.068 118.553 114.554 -0.115 0.000 2.771 167 T HA 0.678 5.028 4.350 0.000 0.000 0.281 167 T C -0.787 173.896 174.700 -0.028 0.000 0.982 167 T CA -0.364 61.710 62.100 -0.043 0.000 0.978 167 T CB 1.371 70.231 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.786 123.705 119.914 0.008 0.000 2.409 168 V HA 0.333 4.453 4.120 0.000 0.000 0.291 168 V C 0.037 176.178 176.094 0.078 0.000 1.020 168 V CA -0.891 61.434 62.300 0.041 0.000 0.848 168 V CB 1.722 33.575 31.823 0.050 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.513 123.755 120.200 0.071 0.000 1.932 169 E HA 0.313 4.663 4.350 0.000 0.000 0.259 169 E C 1.113 177.767 176.600 0.090 0.000 1.099 169 E CA -0.084 56.360 56.400 0.075 0.000 0.970 169 E CB 1.316 31.048 29.700 0.052 0.000 1.143 169 E HN 0.785 nan 8.360 nan 0.000 0.441 170 A N 2.385 125.270 122.820 0.109 0.000 2.019 170 A HA 0.129 4.449 4.320 0.000 0.000 0.219 170 A C 1.156 178.800 177.584 0.101 0.000 1.164 170 A CA 1.219 53.330 52.037 0.123 0.000 0.644 170 A CB -0.221 18.865 19.000 0.143 0.000 0.805 170 A HN 0.672 nan 8.150 nan 0.000 0.449 171 G N -2.079 106.759 108.800 0.063 0.000 2.515 171 G HA2 0.087 4.048 3.960 0.000 0.000 0.686 171 G HA3 0.087 4.048 3.960 0.000 0.000 0.686 171 G C -0.084 174.798 174.900 -0.031 0.000 1.274 171 G CA -0.206 44.910 45.100 0.027 0.000 0.874 171 G HN 0.785 nan 8.290 nan 0.000 0.631 172 N N -0.839 117.820 118.700 -0.069 0.000 2.753 172 N HA -0.235 4.505 4.740 0.000 0.000 0.251 172 N C 1.651 177.079 175.510 -0.136 0.000 1.097 172 N CA 2.692 55.657 53.050 -0.141 0.000 0.786 172 N CB -1.084 37.258 38.487 -0.242 0.000 1.137 172 N HN 2.679 nan 8.380 nan 0.000 0.566 173 G N -0.555 108.203 108.800 -0.070 0.000 2.195 173 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 173 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 173 G C -0.064 174.833 174.900 -0.005 0.000 0.984 173 G CA 0.324 45.400 45.100 -0.040 0.000 0.633 173 G HN 0.411 nan 8.290 nan 0.000 0.525 174 L N 1.314 122.531 121.223 -0.010 0.000 2.367 174 L HA 0.692 5.032 4.340 0.000 0.000 0.275 174 L C 0.258 177.207 176.870 0.130 0.000 1.129 174 L CA -0.007 54.867 54.840 0.057 0.000 0.839 174 L CB 1.281 43.369 42.059 0.047 0.000 1.133 174 L HN 0.363 nan 8.230 nan 0.000 0.453 175 Q N 4.896 124.819 119.800 0.205 0.000 2.353 175 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 175 Q C -1.909 174.272 176.000 0.302 0.000 1.045 175 Q CA -0.743 55.196 55.803 0.227 0.000 0.811 175 Q CB 1.571 30.444 28.738 0.225 0.000 1.305 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 L N 2.688 124.047 121.223 0.228 0.000 2.341 176 L HA 0.490 4.830 4.340 0.000 0.000 0.278 176 L C -0.509 176.433 176.870 0.120 0.000 1.005 176 L CA -0.875 54.069 54.840 0.173 0.000 0.818 176 L CB 1.922 44.057 42.059 0.127 0.000 1.259 176 L HN 0.536 nan 8.230 nan 0.000 0.418 177 Q N 4.038 123.911 119.800 0.121 0.000 2.381 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 177 Q C -1.605 174.408 176.000 0.022 0.000 1.030 177 Q CA -0.728 55.132 55.803 0.095 0.000 0.772 177 Q CB 1.629 30.495 28.738 0.213 0.000 1.232 177 Q HN 0.521 nan 8.270 nan 0.000 0.476 178 L N 2.588 123.787 121.223 -0.040 0.000 2.295 178 L HA 0.536 4.876 4.340 0.000 0.000 0.285 178 L C 0.179 177.108 176.870 0.097 0.000 1.035 178 L CA -0.153 54.684 54.840 -0.005 0.000 0.806 178 L CB 1.895 43.910 42.059 -0.074 0.000 1.214 178 L HN 0.379 nan 8.230 nan 0.000 0.426 179 T N 2.697 117.337 114.554 0.143 0.000 2.815 179 T HA 0.373 4.723 4.350 0.000 0.000 0.289 179 T C -0.518 174.261 174.700 0.132 0.000 1.000 179 T CA -0.729 61.468 62.100 0.161 0.000 0.958 179 T CB 1.149 70.060 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.296 123.782 120.400 0.144 0.000 2.274 180 K HA 0.483 4.803 4.320 0.000 0.000 0.262 180 K C -0.840 175.718 176.600 -0.070 0.000 0.961 180 K CA -0.756 55.489 56.287 -0.070 0.000 0.833 180 K CB 0.766 33.031 32.500 -0.392 0.000 1.102 180 K HN 0.422 nan 8.250 nan 0.000 0.436 181 K N 2.914 123.274 120.400 -0.067 0.000 2.324 181 K HA 0.171 4.491 4.320 0.000 0.000 0.253 181 K C -0.259 176.317 176.600 -0.041 0.000 0.932 181 K CA -0.853 55.409 56.287 -0.041 0.000 0.799 181 K CB 1.436 33.925 32.500 -0.020 0.000 1.154 181 K HN 0.808 nan 8.250 nan 0.000 0.425 182 N N 1.747 120.426 118.700 -0.036 0.000 2.753 182 N HA -0.269 4.471 4.740 0.000 0.000 0.251 182 N C -0.253 175.229 175.510 -0.047 0.000 1.097 182 N CA 1.397 54.428 53.050 -0.032 0.000 0.786 182 N CB -1.130 37.346 38.487 -0.017 0.000 1.137 182 N HN 0.969 nan 8.380 nan 0.000 0.566 183 N N -1.845 116.808 118.700 -0.079 0.000 2.800 183 N HA -0.236 4.504 4.740 0.000 0.000 0.250 183 N C 0.034 175.495 175.510 -0.083 0.000 1.078 183 N CA 1.879 54.864 53.050 -0.108 0.000 0.804 183 N CB -1.081 37.358 38.487 -0.079 0.000 1.135 183 N HN 0.753 nan 8.380 nan 0.000 0.565 184 D N -1.416 118.954 120.400 -0.051 0.000 3.165 184 D HA 0.189 4.829 4.640 0.000 0.000 0.264 184 D C -0.199 176.132 176.300 0.052 0.000 1.363 184 D CA -0.003 54.007 54.000 0.016 0.000 1.166 184 D CB -0.082 40.736 40.800 0.029 0.000 1.291 184 D HN 0.134 nan 8.370 nan 0.000 0.390 185 L N 2.520 123.775 121.223 0.053 0.000 2.360 185 L HA 0.465 4.805 4.340 0.000 0.000 0.276 185 L C -1.047 175.713 176.870 -0.183 0.000 1.121 185 L CA -0.156 54.674 54.840 -0.016 0.000 0.845 185 L CB 1.131 43.212 42.059 0.036 0.000 1.143 185 L HN -0.077 nan 8.230 nan 0.000 0.452 186 V N 6.908 126.586 119.914 -0.393 0.000 2.495 186 V HA 0.478 4.598 4.120 0.000 0.000 0.298 186 V C 0.033 175.900 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.455 0.000 0.871 186 V CB 1.700 33.004 31.823 -0.865 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.546 125.003 120.570 -0.189 0.000 2.389 187 I HA 0.436 4.606 4.170 0.000 0.000 0.288 187 I C -0.596 175.460 176.117 -0.101 0.000 0.999 187 I CA -0.749 60.468 61.300 -0.138 0.000 1.129 187 I CB 2.008 39.949 38.000 -0.099 0.000 1.288 187 I HN 0.287 nan 8.210 nan 0.000 0.444 188 V N 7.190 127.023 119.914 -0.134 0.000 2.394 188 V HA 0.419 4.539 4.120 0.000 0.000 0.282 188 V C 0.108 175.983 176.094 -0.366 0.000 1.031 188 V CA -0.605 61.571 62.300 -0.207 0.000 0.881 188 V CB 1.414 33.103 31.823 -0.224 0.000 0.982 188 V HN 0.658 nan 8.190 nan 0.000 0.451 189 R N 4.041 124.371 120.500 -0.284 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.273 174.791 176.300 -0.394 0.000 0.956 189 R CA -0.393 55.521 56.100 -0.310 0.000 0.836 189 R CB 1.339 31.614 30.300 -0.042 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.102 122.873 119.950 -0.298 0.000 2.396 190 F HA 0.413 4.940 4.527 -0.000 0.000 0.343 190 F C 0.203 175.651 175.800 -0.588 0.000 1.104 190 F CA 0.011 57.887 58.000 -0.207 0.000 1.161 190 F CB 0.475 39.489 39.000 0.023 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.246 119.890 119.950 0.310 0.000 2.726 191 F HA 0.756 5.283 4.527 0.000 0.000 0.324 191 F C 0.622 176.514 175.800 0.153 0.000 1.140 191 F CA -0.685 57.429 58.000 0.190 0.000 0.964 191 F CB 1.086 40.160 39.000 0.123 0.000 1.399 191 F HN 0.720 nan 8.300 nan 0.000 0.491 192 G N 0.566 109.566 108.800 0.333 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 -1.190 173.786 174.900 0.126 0.000 1.341 192 G CA -0.464 44.744 45.100 0.180 0.000 0.880 192 G HN 0.945 nan 8.290 nan 0.000 0.566 193 S N -1.164 114.571 115.700 0.059 0.000 2.614 193 S HA 0.589 5.059 4.470 0.000 0.000 0.275 193 S C -0.172 174.396 174.600 -0.053 0.000 1.161 193 S CA -0.292 57.922 58.200 0.022 0.000 0.969 193 S CB 2.004 65.216 63.200 0.020 0.000 1.059 193 S HN 1.213 nan 8.310 nan 0.000 0.482 194 V N 3.346 123.197 119.914 -0.105 0.000 2.567 194 V HA 0.836 4.956 4.120 0.000 0.000 0.289 194 V C 0.234 176.168 176.094 -0.268 0.000 1.049 194 V CA -0.313 61.835 62.300 -0.252 0.000 0.969 194 V CB 1.342 32.883 31.823 -0.471 0.000 0.995 194 V HN 1.028 nan 8.190 nan 0.000 0.471 195 S N 2.028 117.549 115.700 -0.298 0.000 2.570 195 S HA 0.517 4.987 4.470 0.000 0.000 0.270 195 S C -0.538 173.885 174.600 -0.295 0.000 1.149 195 S CA -0.860 57.180 58.200 -0.267 0.000 0.837 195 S CB 1.171 64.261 63.200 -0.182 0.000 1.124 195 S HN 0.882 nan 8.310 nan 0.000 0.465 196 N N -0.517 118.020 118.700 -0.272 0.000 2.696 196 N HA -0.179 4.561 4.740 0.000 0.000 0.256 196 N C -1.091 174.216 175.510 -0.339 0.000 1.031 196 N CA 0.903 53.793 53.050 -0.267 0.000 0.730 196 N CB -1.378 36.984 38.487 -0.208 0.000 0.894 196 N HN 0.759 nan 8.380 nan 0.000 0.544 197 I N -0.150 120.169 120.570 -0.418 0.000 2.894 197 I HA 0.364 4.534 4.170 0.000 0.000 0.302 197 I C -1.080 174.795 176.117 -0.403 0.000 1.188 197 I CA -0.444 60.560 61.300 -0.493 0.000 1.014 197 I CB 2.044 39.576 38.000 -0.780 0.000 1.242 197 I HN 0.125 nan 8.210 nan 0.000 0.430 198 Q N 4.332 123.939 119.800 -0.321 0.000 2.399 198 Q HA 0.475 4.815 4.340 0.000 0.000 0.276 198 Q C -1.117 175.022 176.000 0.231 0.000 1.098 198 Q CA -1.192 54.539 55.803 -0.119 0.000 0.827 198 Q CB 2.055 30.568 28.738 -0.375 0.000 1.386 198 Q HN 0.526 nan 8.270 nan 0.000 0.443 199 K N -0.231 120.332 120.400 0.272 0.000 2.484 199 K HA 0.244 4.564 4.320 0.000 0.000 0.280 199 K C 0.625 177.146 176.600 -0.132 0.000 1.013 199 K CA 0.679 57.047 56.287 0.135 0.000 1.029 199 K CB 0.071 32.702 32.500 0.220 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.195 110.407 108.800 -0.979 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 -0.682 173.883 174.900 -0.559 0.000 0.982 200 G CA -0.007 44.384 45.100 -1.181 0.000 0.632 200 G HN 0.682 nan 8.290 nan 0.000 0.529 201 W N 1.163 122.248 121.300 -0.358 0.000 2.316 201 W HA 0.620 5.280 4.660 0.000 0.000 0.321 201 W C 0.625 177.053 176.519 -0.150 0.000 1.203 201 W CA -0.774 56.461 57.345 -0.184 0.000 1.214 201 W CB 0.411 29.799 29.460 -0.120 0.000 1.169 201 W HN 0.247 nan 8.180 nan 0.000 0.561 202 N N 2.662 121.393 118.700 0.053 0.000 2.513 202 N HA 0.089 4.829 4.740 0.000 0.000 0.268 202 N C 0.037 175.618 175.510 0.118 0.000 1.180 202 N CA -0.441 52.633 53.050 0.039 0.000 0.948 202 N CB 0.413 38.927 38.487 0.044 0.000 1.083 202 N HN 0.109 nan 8.380 nan 0.000 0.455 203 M N 1.943 121.594 119.600 0.086 0.000 2.245 203 M HA 0.002 4.482 4.480 0.000 0.000 0.344 203 M C 1.404 177.779 176.300 0.125 0.000 1.170 203 M CA 0.240 55.589 55.300 0.082 0.000 1.135 203 M CB 0.343 32.991 32.600 0.080 0.000 1.574 203 M HN 0.705 nan 8.290 nan 0.000 0.452 204 S N 0.424 116.176 115.700 0.087 0.000 2.607 204 S HA 0.127 4.597 4.470 0.000 0.000 0.224 204 S C 0.909 175.573 174.600 0.107 0.000 0.969 204 S CA 0.189 58.447 58.200 0.097 0.000 0.927 204 S CB -0.413 62.812 63.200 0.041 0.000 0.772 204 S HN 0.836 nan 8.310 nan 0.000 0.533 205 G N 0.797 109.674 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.000 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.000 0.000 0.164 205 G C -0.633 174.387 174.900 0.200 0.000 1.326 205 G CA -0.605 44.570 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.982 115.638 114.554 0.169 0.000 2.916 206 T HA 0.181 4.531 4.350 0.000 0.000 0.303 206 T C -0.665 174.246 174.700 0.351 0.000 1.025 206 T CA 0.170 62.386 62.100 0.195 0.000 1.142 206 T CB 0.523 69.460 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.944 123.267 121.300 0.039 0.000 2.215 207 W HA 0.415 5.075 4.660 -0.000 0.000 0.342 207 W C -0.145 176.405 176.519 0.051 0.000 1.237 207 W CA -1.316 56.058 57.345 0.049 0.000 1.283 207 W CB 0.074 29.562 29.460 0.047 0.000 1.131 207 W HN 0.290 nan 8.180 nan 0.000 0.606 208 V N 3.643 123.705 119.914 0.247 0.000 2.585 208 V HA -0.097 4.023 4.120 0.000 0.000 0.296 208 V C 0.220 176.441 176.094 0.212 0.000 1.035 208 V CA -0.302 62.103 62.300 0.175 0.000 1.084 208 V CB -0.261 31.649 31.823 0.146 0.000 0.953 208 V HN 0.298 nan 8.190 nan 0.000 0.483 209 D N 3.355 123.863 120.400 0.179 0.000 2.472 209 D HA 0.030 4.670 4.640 0.000 0.000 0.237 209 D C 1.214 177.668 176.300 0.256 0.000 1.141 209 D CA 0.088 54.210 54.000 0.204 0.000 0.875 209 D CB 0.430 41.344 40.800 0.191 0.000 1.192 209 D HN 0.474 nan 8.370 nan 0.000 0.450 210 R N 2.573 123.195 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.904 175.502 176.300 0.176 0.000 1.143 210 R CA 1.585 57.789 56.100 0.174 0.000 0.957 210 R CB -0.787 29.590 30.300 0.128 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.104 nan 4.420 nan 0.000 0.228 211 P C 0.203 177.487 177.300 -0.027 0.000 1.151 211 P CA 1.243 64.387 63.100 0.074 0.000 0.770 211 P CB 0.054 31.787 31.700 0.055 0.000 0.786 212 F N -1.495 118.522 119.950 0.112 0.000 2.678 212 F HA 0.200 4.728 4.527 0.000 0.000 0.305 212 F C 1.197 177.127 175.800 0.217 0.000 1.090 212 F CA -0.405 57.688 58.000 0.155 0.000 1.272 212 F CB 0.132 39.222 39.000 0.150 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.753 123.427 120.500 0.291 0.000 2.442 213 R HA 0.143 4.483 4.340 0.000 0.000 0.291 213 R C -2.342 174.068 176.300 0.182 0.000 1.069 213 R CA -1.457 54.764 56.100 0.202 0.000 1.022 213 R CB -0.178 30.212 30.300 0.149 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.081 nan 4.420 nan 0.000 0.276 214 P C -0.298 177.050 177.300 0.080 0.000 1.252 214 P CA -0.221 62.960 63.100 0.134 0.000 0.802 214 P CB 1.136 32.834 31.700 -0.003 0.000 1.035 215 A N 1.195 124.067 122.820 0.087 0.000 1.968 215 A HA 0.293 4.613 4.320 0.000 0.000 0.217 215 A C 1.186 178.793 177.584 0.039 0.000 1.169 215 A CA 1.530 53.603 52.037 0.059 0.000 0.638 215 A CB -0.789 18.246 19.000 0.058 0.000 0.812 215 A HN 0.743 nan 8.150 nan 0.000 0.446 216 A N -1.368 121.472 122.820 0.035 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.167 177.408 177.584 -0.016 0.000 1.087 216 A CA -0.323 51.722 52.037 0.014 0.000 0.750 216 A CB 0.823 19.837 19.000 0.023 0.000 1.296 216 A HN 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.893 121.793 119.914 -0.024 0.000 2.644 217 V HA 0.140 4.260 4.120 0.000 0.000 0.305 217 V C -0.586 175.471 176.094 -0.061 0.000 1.053 217 V CA 0.716 62.991 62.300 -0.043 0.000 1.186 217 V CB 0.514 32.327 31.823 -0.016 0.000 0.895 217 V HN 0.770 nan 8.190 nan 0.000 0.490 218 Q N 4.990 124.722 119.800 -0.113 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.608 175.360 176.000 -0.052 0.000 1.007 218 Q CA -0.228 55.497 55.803 -0.130 0.000 0.810 218 Q CB 1.900 30.434 28.738 -0.339 0.000 1.264 218 Q HN 0.783 nan 8.270 nan 0.000 0.452 219 S N 3.397 119.090 115.700 -0.011 0.000 2.430 219 S HA 0.496 4.966 4.470 0.000 0.000 0.289 219 S C 0.052 174.681 174.600 0.048 0.000 1.143 219 S CA -0.510 57.729 58.200 0.065 0.000 1.067 219 S CB 0.285 63.427 63.200 -0.097 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.747 125.065 121.223 0.158 0.000 2.298 220 L HA 0.485 4.825 4.340 0.000 0.000 0.284 220 L C -0.402 176.558 176.870 0.150 0.000 1.013 220 L CA -0.976 53.964 54.840 0.166 0.000 0.824 220 L CB 1.337 43.548 42.059 0.254 0.000 1.221 220 L HN 0.295 nan 8.230 nan 0.000 0.418 221 V N 2.393 122.308 119.914 0.002 0.000 2.555 221 V HA 0.549 4.669 4.120 0.000 0.000 0.286 221 V C 0.824 176.748 176.094 -0.284 0.000 1.044 221 V CA -0.087 62.103 62.300 -0.184 0.000 1.026 221 V CB 1.054 32.776 31.823 -0.167 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.444 110.655 108.800 -0.981 0.000 2.630 222 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 222 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 222 G C -1.491 172.814 174.900 -0.992 0.000 1.285 222 G CA -0.472 43.859 45.100 -1.282 0.000 0.958 222 G HN 0.744 nan 8.290 nan 0.000 0.479 223 H N -0.223 118.535 119.070 -0.519 0.000 2.690 223 H HA 0.487 5.043 4.556 -0.000 0.000 0.368 223 H C -1.201 174.083 175.328 -0.074 0.000 1.150 223 H CA -0.619 55.283 56.048 -0.243 0.000 1.174 223 H CB 1.922 31.627 29.762 -0.094 0.000 1.684 223 H HN 0.192 nan 8.280 nan 0.000 0.538 224 F N 2.246 121.912 119.950 -0.472 0.000 2.404 224 F HA 0.316 4.843 4.527 0.000 0.000 0.358 224 F C 0.961 176.526 175.800 -0.391 0.000 1.120 224 F CA -0.425 57.415 58.000 -0.267 0.000 1.144 224 F CB 0.745 39.661 39.000 -0.139 0.000 1.133 224 F HN 0.534 nan 8.300 nan 0.000 0.495 225 A N 2.870 125.750 122.820 0.100 0.000 2.566 225 A HA 0.390 4.710 4.320 0.000 0.000 0.245 225 A C 1.376 179.035 177.584 0.124 0.000 1.056 225 A CA 0.629 52.756 52.037 0.151 0.000 0.757 225 A CB -0.791 18.304 19.000 0.159 0.000 0.979 225 A HN 1.611 nan 8.150 nan 0.000 0.508 226 G N 2.277 111.175 108.800 0.163 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 0.319 175.287 174.900 0.113 0.000 0.983 226 G CA 0.830 46.006 45.100 0.127 0.000 0.676 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -1.091 119.482 120.500 0.122 0.000 2.930 227 R HA 0.522 4.862 4.340 0.000 0.000 0.257 227 R C -0.301 176.123 176.300 0.206 0.000 1.107 227 R CA -0.868 55.293 56.100 0.102 0.000 0.999 227 R CB 0.763 31.094 30.300 0.051 0.000 1.209 227 R HN -0.040 nan 8.270 nan 0.000 0.486 228 D N 0.686 121.192 120.400 0.178 0.000 2.349 228 D HA 0.008 4.648 4.640 0.000 0.000 0.214 228 D C 0.073 176.507 176.300 0.224 0.000 1.063 228 D CA 0.597 54.725 54.000 0.214 0.000 0.847 228 D CB 0.457 41.333 40.800 0.126 0.000 0.933 228 D HN 0.509 nan 8.370 nan 0.000 0.513 229 T N -1.329 113.349 114.554 0.207 0.000 2.928 229 T HA 0.619 4.969 4.350 0.000 0.000 0.284 229 T C 0.379 175.269 174.700 0.317 0.000 1.008 229 T CA -0.683 61.580 62.100 0.270 0.000 1.057 229 T CB 2.113 71.147 68.868 0.277 0.000 1.018 229 T HN -0.039 nan 8.240 nan 0.000 0.493 230 S N 0.896 116.763 115.700 0.279 0.000 2.704 230 S HA 0.917 5.387 4.470 0.000 0.000 0.296 230 S C -0.991 173.649 174.600 0.067 0.000 1.138 230 S CA -1.069 57.158 58.200 0.044 0.000 0.875 230 S CB 1.388 64.589 63.200 0.003 0.000 1.151 230 S HN 1.148 nan 8.310 nan 0.000 0.500 231 F N -1.764 117.994 119.950 -0.320 0.000 2.715 231 F HA 0.817 5.344 4.527 0.000 0.000 0.318 231 F C -0.857 174.748 175.800 -0.324 0.000 1.141 231 F CA -0.954 56.810 58.000 -0.394 0.000 0.950 231 F CB 1.230 39.804 39.000 -0.709 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.515 119.383 119.070 -0.336 0.000 3.012 232 H HA 0.728 5.284 4.556 0.000 0.000 0.367 232 H C -1.977 173.287 175.328 -0.107 0.000 1.211 232 H CA -1.009 54.880 56.048 -0.265 0.000 1.139 232 H CB 2.227 31.884 29.762 -0.175 0.000 1.838 232 H HN 1.031 nan 8.280 nan 0.000 0.550 233 I N -0.167 120.430 120.570 0.045 0.000 2.740 233 I HA 0.497 4.667 4.170 0.000 0.000 0.303 233 I C -1.216 175.034 176.117 0.222 0.000 1.044 233 I CA -0.812 60.540 61.300 0.087 0.000 1.064 233 I CB 2.290 40.423 38.000 0.221 0.000 1.249 233 I HN 0.298 nan 8.210 nan 0.000 0.433 234 D N 5.206 125.729 120.400 0.204 0.000 2.303 234 D HA 0.512 5.152 4.640 0.000 0.000 0.236 234 D C -0.482 175.850 176.300 0.054 0.000 1.068 234 D CA 0.073 54.177 54.000 0.174 0.000 0.830 234 D CB 2.049 43.001 40.800 0.254 0.000 1.109 234 D HN 0.496 nan 8.370 nan 0.000 0.496 235 I N 3.091 123.646 120.570 -0.025 0.000 2.301 235 I HA 0.131 4.301 4.170 0.000 0.000 0.292 235 I C 0.403 176.447 176.117 -0.121 0.000 1.046 235 I CA -0.600 60.640 61.300 -0.101 0.000 1.282 235 I CB 0.338 38.225 38.000 -0.188 0.000 1.409 235 I HN 0.048 nan 8.210 nan 0.000 0.484 236 N N 8.272 126.899 118.700 -0.121 0.000 2.513 236 N HA 0.189 4.929 4.740 0.000 0.000 0.274 236 N C -1.747 173.712 175.510 -0.085 0.000 1.189 236 N CA -1.457 51.529 53.050 -0.106 0.000 0.975 236 N CB 0.945 39.346 38.487 -0.142 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.130 nan 4.420 nan 0.000 0.220 237 P C 0.765 178.080 177.300 0.025 0.000 1.144 237 P CA 1.191 64.291 63.100 -0.000 0.000 0.800 237 P CB 0.140 31.848 31.700 0.013 0.000 0.772 238 N N -1.195 117.506 118.700 0.002 0.000 2.515 238 N HA 0.013 4.753 4.740 0.000 0.000 0.185 238 N C 1.351 176.928 175.510 0.113 0.000 1.109 238 N CA 1.224 54.319 53.050 0.075 0.000 0.903 238 N CB -0.954 37.592 38.487 0.098 0.000 0.969 238 N HN 0.219 nan 8.380 nan 0.000 0.450 239 G N -0.605 108.179 108.800 -0.025 0.000 2.213 239 G HA2 -0.280 3.680 3.960 0.000 0.000 0.226 239 G HA3 -0.280 3.680 3.960 0.000 0.000 0.226 239 G C 0.114 174.821 174.900 -0.322 0.000 0.992 239 G CA 0.282 45.389 45.100 0.012 0.000 0.632 239 G HN 0.865 nan 8.290 nan 0.000 0.511 240 S N 0.078 115.205 115.700 -0.955 0.000 2.584 240 S HA 0.666 5.136 4.470 0.000 0.000 0.270 240 S C 0.133 174.391 174.600 -0.569 0.000 1.346 240 S CA -0.140 57.205 58.200 -1.426 0.000 1.018 240 S CB 1.463 63.671 63.200 -1.654 0.000 0.899 240 S HN 0.698 nan 8.310 nan 0.000 0.542 241 I N 1.780 122.116 120.570 -0.390 0.000 2.418 241 I HA 0.286 4.456 4.170 0.000 0.000 0.287 241 I C -0.320 175.752 176.117 -0.075 0.000 1.008 241 I CA -0.459 60.765 61.300 -0.126 0.000 1.104 241 I CB 2.104 40.104 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.021 119.548 114.554 -0.044 0.000 2.795 242 T HA 0.167 4.517 4.350 0.000 0.000 0.282 242 T C -0.550 174.074 174.700 -0.126 0.000 0.980 242 T CA -0.372 61.664 62.100 -0.107 0.000 1.012 242 T CB 1.145 69.945 68.868 -0.114 0.000 0.936 242 T HN 0.452 nan 8.240 nan 0.000 0.457 243 W N 3.815 124.900 121.300 -0.358 0.000 2.304 243 W HA 0.230 4.890 4.660 0.000 0.000 0.313 243 W C -1.191 174.998 176.519 -0.549 0.000 1.323 243 W CA -0.879 56.281 57.345 -0.310 0.000 1.223 243 W CB 0.520 29.859 29.460 -0.201 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.679 125.453 121.300 -0.875 0.000 2.407 244 W HA 0.270 4.930 4.660 0.000 0.000 0.370 244 W C 0.908 176.960 176.519 -0.779 0.000 0.928 244 W CA -0.472 56.393 57.345 -0.800 0.000 2.005 244 W CB 0.417 29.247 29.460 -1.050 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.603 108.751 108.800 -1.086 0.000 2.525 245 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 245 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 245 G C -0.068 174.930 174.900 0.163 0.000 1.350 245 G CA -0.384 44.494 45.100 -0.369 0.000 1.039 245 G HN 0.093 nan 8.290 nan 0.000 0.513 246 A N -0.519 122.513 122.820 0.353 0.000 2.327 246 A HA 0.452 4.772 4.320 0.000 0.000 0.255 246 A C 0.426 178.234 177.584 0.373 0.000 1.099 246 A CA -0.501 51.718 52.037 0.303 0.000 0.801 246 A CB 0.017 19.140 19.000 0.206 0.000 1.062 246 A HN 0.573 nan 8.150 nan 0.000 0.496 247 N N 0.015 118.831 118.700 0.194 0.000 2.483 247 N HA 0.280 5.020 4.740 0.000 0.000 0.264 247 N C -0.626 174.877 175.510 -0.011 0.000 1.197 247 N CA 0.529 53.622 53.050 0.071 0.000 0.927 247 N CB 0.221 38.710 38.487 0.004 0.000 1.065 247 N HN 0.476 nan 8.380 nan 0.000 0.461 248 I N 1.243 121.734 120.570 -0.131 0.000 2.441 248 I HA 0.180 4.350 4.170 0.000 0.000 0.295 248 I C 0.390 176.387 176.117 -0.200 0.000 0.994 248 I CA -1.110 60.075 61.300 -0.191 0.000 1.144 248 I CB 1.492 39.322 38.000 -0.283 0.000 1.314 248 I HN 0.494 nan 8.210 nan 0.000 0.445 249 D N 5.087 125.387 120.400 -0.166 0.000 2.440 249 D HA 0.082 4.722 4.640 0.000 0.000 0.269 249 D C 1.030 177.239 176.300 -0.152 0.000 1.249 249 D CA -0.587 53.325 54.000 -0.146 0.000 1.055 249 D CB 0.546 41.277 40.800 -0.114 0.000 1.104 249 D HN 0.613 nan 8.370 nan 0.000 0.561 250 K N -1.249 119.075 120.400 -0.126 0.000 2.160 250 K HA -0.094 4.226 4.320 0.000 0.000 0.206 250 K C 0.281 176.815 176.600 -0.111 0.000 1.047 250 K CA 0.936 57.154 56.287 -0.115 0.000 0.930 250 K CB -0.910 31.535 32.500 -0.092 0.000 0.720 250 K HN 0.323 nan 8.250 nan 0.000 0.450 251 T N 4.104 118.593 114.554 -0.108 0.000 2.799 251 T HA 0.183 4.533 4.350 0.000 0.000 0.296 251 T C -2.462 172.167 174.700 -0.119 0.000 0.947 251 T CA -1.316 60.725 62.100 -0.100 0.000 1.141 251 T CB 1.067 69.881 68.868 -0.089 0.000 0.891 251 T HN 0.144 nan 8.240 nan 0.000 0.533 252 P HA 0.361 nan 4.420 nan 0.000 0.275 252 P C -0.583 176.662 177.300 -0.092 0.000 1.227 252 P CA -0.384 62.654 63.100 -0.103 0.000 0.781 252 P CB 0.480 32.138 31.700 -0.070 0.000 0.906 253 I N 1.256 121.767 120.570 -0.098 0.000 2.406 253 I HA 0.482 4.652 4.170 0.000 0.000 0.290 253 I C 0.330 176.503 176.117 0.093 0.000 0.999 253 I CA -1.278 59.984 61.300 -0.064 0.000 1.124 253 I CB 1.861 39.682 38.000 -0.299 0.000 1.289 253 I HN 0.262 nan 8.210 nan 0.000 0.441 254 A N 4.286 127.181 122.820 0.125 0.000 2.524 254 A HA 0.437 4.757 4.320 0.000 0.000 0.250 254 A C 0.430 178.157 177.584 0.237 0.000 1.078 254 A CA 0.026 52.158 52.037 0.158 0.000 0.761 254 A CB -0.270 18.812 19.000 0.137 0.000 1.012 254 A HN 0.755 nan 8.150 nan 0.000 0.500 255 T N 1.957 116.616 114.554 0.175 0.000 2.779 255 T HA 0.780 5.130 4.350 0.000 0.000 0.280 255 T C -0.189 174.619 174.700 0.180 0.000 0.987 255 T CA -0.949 61.237 62.100 0.143 0.000 0.966 255 T CB 1.264 70.089 68.868 -0.072 0.000 0.933 255 T HN 0.671 nan 8.240 nan 0.000 0.442 256 R N 1.219 121.834 120.500 0.192 0.000 2.869 256 R HA 0.925 5.265 4.340 0.000 0.000 0.263 256 R C -0.015 176.397 176.300 0.187 0.000 1.066 256 R CA -0.554 55.615 56.100 0.115 0.000 0.960 256 R CB 1.737 32.086 30.300 0.081 0.000 1.221 256 R HN 1.301 nan 8.270 nan 0.000 0.474 257 G N 0.931 109.786 108.800 0.092 0.000 2.375 257 G HA2 -0.086 3.874 3.960 0.000 0.000 0.663 257 G HA3 -0.086 3.874 3.960 0.000 0.000 0.663 257 G C -1.710 173.182 174.900 -0.013 0.000 1.391 257 G CA -1.032 44.124 45.100 0.094 0.000 0.949 257 G HN 0.374 nan 8.290 nan 0.000 0.646 258 N N -0.266 118.394 118.700 -0.067 0.000 2.400 258 N HA 0.756 5.496 4.740 0.000 0.000 0.288 258 N C 0.305 175.747 175.510 -0.113 0.000 1.024 258 N CA 0.472 53.441 53.050 -0.135 0.000 0.894 258 N CB 2.010 40.440 38.487 -0.096 0.000 1.173 258 N HN 1.119 nan 8.380 nan 0.000 0.487 259 G N -0.197 108.507 108.800 -0.161 0.000 2.617 259 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 259 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 259 G C -1.032 173.826 174.900 -0.070 0.000 1.360 259 G CA -0.392 44.658 45.100 -0.085 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.105 115.556 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 0.000 0.000 0.301 260 S C -1.115 173.449 174.600 -0.059 0.000 1.083 260 S CA -0.546 57.580 58.200 -0.124 0.000 1.025 260 S CB 1.336 64.414 63.200 -0.204 0.000 1.056 260 S HN 0.863 nan 8.310 nan 0.000 0.494 261 Y N -0.853 119.310 120.300 -0.228 0.000 2.609 261 Y HA 0.800 5.350 4.550 -0.000 0.000 0.336 261 Y C -2.034 173.731 175.900 -0.225 0.000 1.129 261 Y CA -1.723 56.241 58.100 -0.227 0.000 1.040 261 Y CB 0.491 38.909 38.460 -0.071 0.000 1.310 261 Y HN 0.403 nan 8.280 nan 0.000 0.460 262 F N 2.452 122.503 119.950 0.169 0.000 2.421 262 F HA 0.523 5.050 4.527 0.000 0.000 0.337 262 F C 0.988 176.902 175.800 0.189 0.000 1.105 262 F CA -1.087 56.959 58.000 0.075 0.000 1.049 262 F CB 1.456 40.485 39.000 0.048 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.235 121.987 120.570 0.303 0.000 2.333 263 I HA -0.120 4.050 4.170 0.000 0.000 0.246 263 I C 1.077 177.292 176.117 0.164 0.000 1.106 263 I CA 0.990 62.435 61.300 0.242 0.000 1.411 263 I CB -0.119 37.960 38.000 0.131 0.000 1.082 263 I HN 0.482 nan 8.210 nan 0.000 0.420 264 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