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_J 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 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.796 123.357 120.570 -0.015 0.000 2.353 3 I HA 0.446 4.616 4.170 0.001 0.000 0.293 3 I C 0.284 176.369 176.117 -0.053 0.000 0.992 3 I CA -0.807 60.478 61.300 -0.025 0.000 1.268 3 I CB 1.348 39.320 38.000 -0.047 0.000 1.387 3 I HN 0.409 nan 8.210 nan 0.000 0.478 4 K N 5.712 126.079 120.400 -0.055 0.000 2.307 4 K HA 0.386 4.706 4.320 0.001 0.000 0.263 4 K C -1.062 175.323 176.600 -0.359 0.000 0.973 4 K CA -0.603 55.565 56.287 -0.198 0.000 0.846 4 K CB 1.423 33.846 32.500 -0.127 0.000 1.100 4 K HN 0.532 nan 8.250 nan 0.000 0.438 5 N N 2.775 121.187 118.700 -0.480 0.000 2.437 5 N HA 0.255 4.995 4.740 0.001 0.000 0.259 5 N C 0.022 175.235 175.510 -0.496 0.000 0.983 5 N CA -0.262 52.523 53.050 -0.442 0.000 0.937 5 N CB 0.646 38.555 38.487 -0.964 0.000 1.122 5 N HN 0.385 nan 8.380 nan 0.000 0.499 6 F N -0.203 119.828 119.950 0.135 0.000 2.390 6 F HA 0.113 4.640 4.527 0.001 0.000 0.281 6 F C 1.525 177.279 175.800 -0.077 0.000 1.016 6 F CA 0.058 58.085 58.000 0.044 0.000 1.286 6 F CB 0.152 39.152 39.000 0.001 0.000 1.134 6 F HN 0.242 nan 8.300 nan 0.000 0.597 7 T N 2.234 116.665 114.554 -0.204 0.000 3.843 7 T HA 0.294 4.644 4.350 0.001 0.000 0.227 7 T C -0.861 173.318 174.700 -0.867 0.000 1.043 7 T CA 0.308 62.143 62.100 -0.441 0.000 1.012 7 T CB -1.442 67.199 68.868 -0.378 0.000 1.279 7 T HN -0.139 nan 8.240 nan 0.000 0.730 8 F N 0.631 120.547 119.950 -0.056 0.000 2.599 8 F HA 0.555 5.082 4.527 0.001 0.000 0.311 8 F C -0.062 175.854 175.800 0.194 0.000 1.076 8 F CA -2.445 55.528 58.000 -0.046 0.000 0.937 8 F CB 1.223 39.979 39.000 -0.407 0.000 1.282 8 F HN 0.254 nan 8.300 nan 0.000 0.460 9 F N 0.663 120.802 119.950 0.314 0.000 2.484 9 F HA 0.541 5.069 4.527 0.001 0.000 0.360 9 F C -0.101 175.926 175.800 0.378 0.000 1.101 9 F CA -0.247 57.916 58.000 0.273 0.000 1.251 9 F CB 0.655 39.754 39.000 0.166 0.000 1.132 9 F HN 0.279 nan 8.300 nan 0.000 0.570 10 S N 7.275 123.033 115.700 0.097 0.000 2.434 10 S HA 0.246 4.716 4.470 0.001 0.000 0.318 10 S C -1.753 172.705 174.600 -0.236 0.000 1.062 10 S CA -0.854 57.241 58.200 -0.175 0.000 1.116 10 S CB 1.096 64.259 63.200 -0.062 0.000 0.977 10 S HN 0.581 nan 8.310 nan 0.000 0.480 11 P HA -0.080 nan 4.420 nan 0.000 0.216 11 P C 0.507 177.794 177.300 -0.022 0.000 1.150 11 P CA 1.126 64.115 63.100 -0.185 0.000 0.843 11 P CB 0.144 31.694 31.700 -0.251 0.000 0.787 12 N N -1.840 116.802 118.700 -0.097 0.000 2.275 12 N HA 0.097 4.838 4.740 0.001 0.000 0.236 12 N C -0.188 175.293 175.510 -0.047 0.000 1.154 12 N CA 0.094 53.111 53.050 -0.056 0.000 0.866 12 N CB 0.201 38.642 38.487 -0.078 0.000 1.093 12 N HN -0.112 nan 8.380 nan 0.000 0.515 13 S N -0.666 115.016 115.700 -0.030 0.000 3.358 13 S HA -0.183 4.288 4.470 0.001 0.000 0.309 13 S C 1.368 175.949 174.600 -0.033 0.000 1.247 13 S CA 1.726 59.924 58.200 -0.003 0.000 0.961 13 S CB -1.687 61.528 63.200 0.024 0.000 1.074 13 S HN 0.734 nan 8.310 nan 0.000 0.625 14 T N -3.505 110.992 114.554 -0.095 0.000 2.966 14 T HA 0.301 4.651 4.350 0.001 0.000 0.254 14 T C 1.089 175.676 174.700 -0.188 0.000 0.961 14 T CA 0.386 62.424 62.100 -0.104 0.000 0.915 14 T CB 0.125 68.939 68.868 -0.090 0.000 1.186 14 T HN 0.173 nan 8.240 nan 0.000 0.505 15 E N 1.576 121.560 120.200 -0.360 0.000 2.058 15 E HA 0.053 4.403 4.350 0.001 0.000 0.194 15 E C -0.370 175.793 176.600 -0.728 0.000 0.997 15 E CA 1.270 57.241 56.400 -0.715 0.000 0.801 15 E CB -0.229 28.740 29.700 -1.218 0.000 0.746 15 E HN 0.639 nan 8.360 nan 0.000 0.450 16 F N 0.901 120.819 119.950 -0.054 0.000 2.449 16 F HA 0.321 4.848 4.527 0.001 0.000 0.344 16 F C -2.205 173.613 175.800 0.030 0.000 1.180 16 F CA -3.022 54.955 58.000 -0.039 0.000 1.209 16 F CB 0.540 39.535 39.000 -0.008 0.000 1.440 16 F HN -0.164 nan 8.300 nan 0.000 0.526 17 P HA 0.242 nan 4.420 nan 0.000 0.285 17 P C -0.615 176.859 177.300 0.290 0.000 1.259 17 P CA -0.310 62.897 63.100 0.178 0.000 0.794 17 P CB 2.501 34.268 31.700 0.112 0.000 0.940 18 V N 2.907 122.975 119.914 0.256 0.000 2.350 18 V HA 0.710 4.830 4.120 0.001 0.000 0.276 18 V C 0.224 176.385 176.094 0.112 0.000 1.028 18 V CA -0.186 62.270 62.300 0.260 0.000 0.860 18 V CB 0.671 32.622 31.823 0.213 0.000 0.990 18 V HN 0.712 nan 8.190 nan 0.000 0.453 19 G N 4.172 113.010 108.800 0.065 0.000 2.504 19 G HA2 0.382 4.342 3.960 0.001 0.000 0.288 19 G HA3 0.382 4.342 3.960 0.001 0.000 0.288 19 G C 0.980 175.852 174.900 -0.047 0.000 1.182 19 G CA 0.093 45.203 45.100 0.017 0.000 0.894 19 G HN 1.413 nan 8.290 nan 0.000 0.521 20 S N 0.315 116.008 115.700 -0.012 0.000 2.399 20 S HA -0.186 4.284 4.470 0.001 0.000 0.231 20 S C 1.954 176.530 174.600 -0.040 0.000 1.022 20 S CA 1.489 59.685 58.200 -0.008 0.000 0.983 20 S CB -0.360 62.863 63.200 0.038 0.000 0.803 20 S HN 0.741 nan 8.310 nan 0.000 0.480 21 N N 2.807 121.479 118.700 -0.047 0.000 2.270 21 N HA -0.108 4.632 4.740 0.001 0.000 0.181 21 N C 1.081 176.504 175.510 -0.144 0.000 1.016 21 N CA 1.529 54.548 53.050 -0.052 0.000 0.870 21 N CB -1.147 37.328 38.487 -0.020 0.000 0.979 21 N HN 0.638 nan 8.380 nan 0.000 0.431 22 N N 0.695 119.240 118.700 -0.258 0.000 2.188 22 N HA -0.081 4.659 4.740 0.001 0.000 0.184 22 N C 0.863 176.105 175.510 -0.447 0.000 1.018 22 N CA 1.232 53.990 53.050 -0.487 0.000 0.858 22 N CB -0.051 37.881 38.487 -0.925 0.000 0.989 22 N HN 0.161 nan 8.380 nan 0.000 0.426 23 D N -0.095 120.064 120.400 -0.401 0.000 2.183 23 D HA -0.001 4.639 4.640 0.001 0.000 0.203 23 D C 2.110 178.005 176.300 -0.675 0.000 0.969 23 D CA 0.689 54.316 54.000 -0.622 0.000 0.842 23 D CB -0.584 39.893 40.800 -0.539 0.000 0.957 23 D HN 0.308 nan 8.370 nan 0.000 0.484 24 G N 0.927 109.564 108.800 -0.272 0.000 2.446 24 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 24 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 24 G C 1.635 176.479 174.900 -0.093 0.000 1.168 24 G CA 0.713 45.772 45.100 -0.069 0.000 0.771 24 G HN 0.259 nan 8.290 nan 0.000 0.551 25 K N -0.456 119.865 120.400 -0.132 0.000 2.097 25 K HA 0.016 4.337 4.320 0.001 0.000 0.205 25 K C 2.383 178.898 176.600 -0.142 0.000 1.050 25 K CA 0.941 57.160 56.287 -0.113 0.000 0.938 25 K CB -0.245 32.195 32.500 -0.101 0.000 0.718 25 K HN 0.295 nan 8.250 nan 0.000 0.442 26 L N 0.230 121.308 121.223 -0.242 0.000 2.027 26 L HA -0.175 4.165 4.340 0.001 0.000 0.206 26 L C 1.924 178.734 176.870 -0.101 0.000 1.074 26 L CA 1.756 56.461 54.840 -0.226 0.000 0.745 26 L CB -0.556 41.288 42.059 -0.359 0.000 0.898 26 L HN 0.095 nan 8.230 nan 0.000 0.433 27 Y N -0.604 119.661 120.300 -0.058 0.000 2.242 27 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 27 Y C 2.544 178.408 175.900 -0.060 0.000 1.137 27 Y CA 1.329 59.399 58.100 -0.051 0.000 1.181 27 Y CB -0.983 37.456 38.460 -0.035 0.000 0.989 27 Y HN 0.212 nan 8.280 nan 0.000 0.527 28 M N -1.168 118.464 119.600 0.054 0.000 2.117 28 M HA -0.245 4.235 4.480 0.001 0.000 0.262 28 M C 2.141 178.419 176.300 -0.037 0.000 1.065 28 M CA 1.777 57.054 55.300 -0.037 0.000 1.114 28 M CB -0.422 32.092 32.600 -0.144 0.000 1.361 28 M HN 0.231 nan 8.290 nan 0.000 0.408 29 M N -0.198 119.383 119.600 -0.032 0.000 2.229 29 M HA -0.152 4.328 4.480 0.001 0.000 0.264 29 M C 1.931 178.227 176.300 -0.007 0.000 1.063 29 M CA 1.294 56.579 55.300 -0.024 0.000 1.114 29 M CB -0.254 32.329 32.600 -0.028 0.000 1.387 29 M HN 0.254 nan 8.290 nan 0.000 0.420 30 L N -1.334 119.898 121.223 0.015 0.000 2.007 30 L HA -0.150 4.190 4.340 0.001 0.000 0.205 30 L C 2.581 179.456 176.870 0.008 0.000 1.073 30 L CA 1.427 56.279 54.840 0.021 0.000 0.744 30 L CB -0.983 41.109 42.059 0.055 0.000 0.898 30 L HN 0.189 nan 8.230 nan 0.000 0.435 31 T N -0.680 113.879 114.554 0.008 0.000 3.007 31 T HA 0.012 4.362 4.350 0.001 0.000 0.270 31 T C 1.067 175.757 174.700 -0.016 0.000 1.107 31 T CA 0.882 62.977 62.100 -0.009 0.000 1.118 31 T CB -0.455 68.405 68.868 -0.014 0.000 0.889 31 T HN 0.653 nan 8.240 nan 0.000 0.506 32 G N 2.333 111.121 108.800 -0.019 0.000 2.368 32 G HA2 -0.215 3.746 3.960 0.001 0.000 0.290 32 G HA3 -0.215 3.746 3.960 0.001 0.000 0.290 32 G C -0.148 174.732 174.900 -0.034 0.000 1.098 32 G CA 0.437 45.523 45.100 -0.025 0.000 1.073 32 G HN 0.801 nan 8.290 nan 0.000 0.511 33 M N -0.803 118.766 119.600 -0.052 0.000 2.602 33 M HA 0.829 5.310 4.480 0.001 0.000 0.312 33 M C -0.265 175.963 176.300 -0.120 0.000 1.181 33 M CA -0.915 54.345 55.300 -0.068 0.000 0.910 33 M CB 2.004 34.566 32.600 -0.063 0.000 1.723 33 M HN 0.149 nan 8.290 nan 0.000 0.459 34 D N 1.038 121.374 120.400 -0.106 0.000 2.588 34 D HA 0.242 4.883 4.640 0.001 0.000 0.268 34 D C -0.069 176.124 176.300 -0.178 0.000 1.176 34 D CA -0.330 53.583 54.000 -0.145 0.000 1.080 34 D CB 0.162 40.949 40.800 -0.022 0.000 1.186 34 D HN 0.692 nan 8.370 nan 0.000 0.619 35 Y N -1.092 119.227 120.300 0.033 0.000 2.578 35 Y HA 0.199 4.749 4.550 0.001 0.000 0.297 35 Y C 1.612 177.539 175.900 0.046 0.000 1.176 35 Y CA 0.225 58.349 58.100 0.041 0.000 1.315 35 Y CB 0.057 38.539 38.460 0.037 0.000 1.031 35 Y HN 0.081 nan 8.280 nan 0.000 0.524 36 R N -1.133 119.450 120.500 0.139 0.000 2.432 36 R HA 0.178 4.518 4.340 0.001 0.000 0.260 36 R C 0.453 176.796 176.300 0.072 0.000 0.935 36 R CA 0.199 56.361 56.100 0.104 0.000 1.080 36 R CB 0.617 30.968 30.300 0.084 0.000 1.155 36 R HN 0.017 nan 8.270 nan 0.000 0.531 37 T N 0.100 114.688 114.554 0.057 0.000 2.804 37 T HA 0.598 4.948 4.350 0.001 0.000 0.290 37 T C -1.454 173.267 174.700 0.035 0.000 1.099 37 T CA -0.706 61.417 62.100 0.038 0.000 1.011 37 T CB 1.382 70.259 68.868 0.015 0.000 1.291 37 T HN 0.083 nan 8.240 nan 0.000 0.523 38 I N -0.631 119.950 120.570 0.017 0.000 3.279 38 I HA 0.748 4.918 4.170 0.001 0.000 0.315 38 I C -1.567 174.524 176.117 -0.044 0.000 1.187 38 I CA -1.294 59.999 61.300 -0.012 0.000 0.953 38 I CB 1.936 39.929 38.000 -0.012 0.000 1.279 38 I HN 0.522 nan 8.210 nan 0.000 0.465 39 R N 2.639 123.088 120.500 -0.084 0.000 2.480 39 R HA 0.606 4.946 4.340 0.001 0.000 0.306 39 R C -0.752 175.450 176.300 -0.162 0.000 0.958 39 R CA -0.629 55.412 56.100 -0.097 0.000 0.861 39 R CB 1.901 32.156 30.300 -0.074 0.000 1.171 39 R HN 0.716 nan 8.270 nan 0.000 0.445 40 R N 2.338 122.738 120.500 -0.166 0.000 2.604 40 R HA 0.421 4.762 4.340 0.001 0.000 0.281 40 R C -1.483 174.663 176.300 -0.256 0.000 1.020 40 R CA -0.714 55.248 56.100 -0.230 0.000 0.899 40 R CB 1.910 32.104 30.300 -0.177 0.000 1.205 40 R HN 0.475 nan 8.270 nan 0.000 0.450 41 K N 2.321 122.503 120.400 -0.363 0.000 2.581 41 K HA 0.300 4.620 4.320 0.001 0.000 0.249 41 K C -1.715 174.507 176.600 -0.629 0.000 0.966 41 K CA -0.474 55.463 56.287 -0.582 0.000 0.811 41 K CB 1.328 33.253 32.500 -0.958 0.000 1.223 41 K HN 0.397 nan 8.250 nan 0.000 0.438 42 D N 4.589 124.740 120.400 -0.414 0.000 2.393 42 D HA 0.108 4.749 4.640 0.001 0.000 0.232 42 D C 0.254 176.401 176.300 -0.254 0.000 1.192 42 D CA -0.103 53.766 54.000 -0.218 0.000 0.882 42 D CB 0.231 40.999 40.800 -0.053 0.000 1.038 42 D HN 0.595 nan 8.370 nan 0.000 0.499 43 W N 1.830 123.141 121.300 0.019 0.000 2.402 43 W HA -0.107 4.553 4.660 0.001 0.000 0.286 43 W C 1.045 177.575 176.519 0.018 0.000 1.221 43 W CA 0.139 57.492 57.345 0.014 0.000 1.257 43 W CB 0.096 29.564 29.460 0.013 0.000 1.120 43 W HN 0.223 nan 8.180 nan 0.000 0.551 44 S N -1.317 114.503 115.700 0.201 0.000 2.549 44 S HA 0.553 5.024 4.470 0.001 0.000 0.280 44 S C -0.386 174.261 174.600 0.079 0.000 1.109 44 S CA -1.045 57.229 58.200 0.122 0.000 0.905 44 S CB 1.752 65.023 63.200 0.119 0.000 1.081 44 S HN -0.126 nan 8.310 nan 0.000 0.477 45 S N 3.403 119.131 115.700 0.047 0.000 2.537 45 S HA 0.311 4.782 4.470 0.001 0.000 0.286 45 S C -2.257 172.350 174.600 0.012 0.000 1.299 45 S CA -0.383 57.831 58.200 0.023 0.000 1.067 45 S CB -0.258 62.946 63.200 0.007 0.000 0.864 45 S HN 0.597 nan 8.310 nan 0.000 0.494 46 P HA 0.220 nan 4.420 nan 0.000 0.269 46 P C -0.948 176.288 177.300 -0.107 0.000 1.215 46 P CA -0.199 62.841 63.100 -0.101 0.000 0.780 46 P CB 0.384 31.930 31.700 -0.257 0.000 0.898 47 L N 2.962 124.116 121.223 -0.115 0.000 2.322 47 L HA 0.408 4.749 4.340 0.001 0.000 0.281 47 L C 0.187 176.997 176.870 -0.100 0.000 1.014 47 L CA -0.713 54.078 54.840 -0.081 0.000 0.815 47 L CB 1.160 43.193 42.059 -0.044 0.000 1.247 47 L HN 0.257 nan 8.230 nan 0.000 0.421 48 N N 2.023 120.674 118.700 -0.081 0.000 2.422 48 N HA 0.394 5.135 4.740 0.001 0.000 0.266 48 N C -0.548 174.933 175.510 -0.049 0.000 1.007 48 N CA -0.315 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.839 40.284 38.487 -0.071 0.000 1.115 48 N HN 0.575 nan 8.380 nan 0.000 0.492 49 T N -1.005 113.523 114.554 -0.043 0.000 2.965 49 T HA 0.702 5.052 4.350 0.001 0.000 0.306 49 T C 0.500 175.186 174.700 -0.024 0.000 0.991 49 T CA -0.336 61.747 62.100 -0.028 0.000 1.001 49 T CB 1.578 70.433 68.868 -0.021 0.000 0.984 49 T HN 0.675 nan 8.240 nan 0.000 0.446 50 A N 3.525 126.332 122.820 -0.020 0.000 5.483 50 A HA -0.185 4.135 4.320 0.001 0.000 0.309 50 A C 0.566 178.138 177.584 -0.020 0.000 1.898 50 A CA 1.033 53.060 52.037 -0.017 0.000 0.716 50 A CB -1.632 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.131 nan 8.150 nan 0.000 0.380 51 L N 1.678 122.892 121.223 -0.015 0.000 2.796 51 L HA 0.313 4.653 4.340 0.001 0.000 0.235 51 L C -0.017 176.845 176.870 -0.014 0.000 1.344 51 L CA -0.080 54.751 54.840 -0.016 0.000 1.245 51 L CB -0.933 41.120 42.059 -0.009 0.000 1.556 51 L HN 0.490 nan 8.230 nan 0.000 0.423 52 N N 0.237 118.922 118.700 -0.024 0.000 2.405 52 N HA 0.351 5.091 4.740 0.001 0.000 0.274 52 N C -1.561 173.915 175.510 -0.058 0.000 1.170 52 N CA -0.397 52.638 53.050 -0.024 0.000 0.848 52 N CB 3.510 41.989 38.487 -0.013 0.000 1.629 52 N HN -0.126 nan 8.380 nan 0.000 0.481 53 V N 1.393 121.259 119.914 -0.080 0.000 2.444 53 V HA 0.307 4.428 4.120 0.001 0.000 0.294 53 V C -0.652 175.312 176.094 -0.218 0.000 1.022 53 V CA -0.433 61.749 62.300 -0.196 0.000 0.850 53 V CB 1.595 33.240 31.823 -0.297 0.000 0.992 53 V HN 0.674 nan 8.190 nan 0.000 0.426 54 Q N 5.586 125.257 119.800 -0.215 0.000 2.340 54 Q HA 0.393 4.734 4.340 0.001 0.000 0.259 54 Q C -1.750 174.140 176.000 -0.184 0.000 0.964 54 Q CA -0.633 55.101 55.803 -0.115 0.000 0.900 54 Q CB 1.075 29.791 28.738 -0.037 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.041 123.385 120.300 0.072 0.000 2.539 55 Y HA 0.033 4.584 4.550 0.001 0.000 0.352 55 Y C 1.701 177.642 175.900 0.067 0.000 1.004 55 Y CA 0.113 58.261 58.100 0.080 0.000 1.278 55 Y CB 0.986 39.512 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.345 113.299 114.554 0.150 0.000 2.732 56 T HA -0.106 4.245 4.350 0.001 0.000 0.261 56 T C 0.648 175.432 174.700 0.141 0.000 1.040 56 T CA 1.243 63.413 62.100 0.115 0.000 1.145 56 T CB -0.024 68.889 68.868 0.076 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.886 119.692 118.700 0.177 0.000 2.827 57 N HA 0.259 5.000 4.740 0.001 0.000 0.240 57 N C -2.025 173.646 175.510 0.268 0.000 1.352 57 N CA -0.242 52.937 53.050 0.215 0.000 0.760 57 N CB 1.274 39.892 38.487 0.218 0.000 1.426 57 N HN 0.225 nan 8.380 nan 0.000 0.561 58 T N 0.989 115.655 114.554 0.186 0.000 2.824 58 T HA 0.514 4.864 4.350 0.001 0.000 0.282 58 T C -0.482 174.195 174.700 -0.039 0.000 0.993 58 T CA -0.336 61.795 62.100 0.051 0.000 0.967 58 T CB 1.193 70.071 68.868 0.017 0.000 0.960 58 T HN 0.198 nan 8.240 nan 0.000 0.441 59 S N 2.709 118.369 115.700 -0.067 0.000 2.475 59 S HA 0.703 5.173 4.470 0.001 0.000 0.298 59 S C -0.412 173.921 174.600 -0.446 0.000 1.119 59 S CA -0.662 57.426 58.200 -0.187 0.000 1.085 59 S CB 0.514 63.893 63.200 0.299 0.000 1.028 59 S HN 0.518 nan 8.310 nan 0.000 0.489 60 I N 2.779 122.848 120.570 -0.835 0.000 2.647 60 I HA 0.489 4.659 4.170 0.001 0.000 0.295 60 I C -1.088 174.504 176.117 -0.873 0.000 1.078 60 I CA -0.636 60.112 61.300 -0.920 0.000 1.048 60 I CB 1.917 39.175 38.000 -1.235 0.000 1.239 60 I HN 0.456 nan 8.210 nan 0.000 0.421 61 I N 4.993 125.316 120.570 -0.412 0.000 2.382 61 I HA 0.636 4.806 4.170 0.001 0.000 0.286 61 I C -0.236 175.833 176.117 -0.079 0.000 1.002 61 I CA -0.347 60.856 61.300 -0.162 0.000 1.135 61 I CB 1.691 39.676 38.000 -0.025 0.000 1.288 61 I HN 0.601 nan 8.210 nan 0.000 0.448 62 A N 4.282 127.142 122.820 0.066 0.000 2.353 62 A HA 0.681 5.001 4.320 0.001 0.000 0.299 62 A C 0.588 178.286 177.584 0.191 0.000 1.089 62 A CA -0.111 52.019 52.037 0.154 0.000 0.736 62 A CB 1.206 20.371 19.000 0.274 0.000 1.195 62 A HN 1.098 nan 8.150 nan 0.000 0.447 63 G N 1.261 110.145 108.800 0.139 0.000 2.249 63 G HA2 0.139 4.100 3.960 0.001 0.000 0.273 63 G HA3 0.139 4.100 3.960 0.001 0.000 0.273 63 G C 1.623 176.583 174.900 0.100 0.000 1.036 63 G CA 1.296 46.485 45.100 0.147 0.000 0.824 63 G HN 2.833 nan 8.290 nan 0.000 0.504 64 G N -1.765 107.077 108.800 0.070 0.000 2.184 64 G HA2 -0.269 3.691 3.960 0.001 0.000 0.264 64 G HA3 -0.269 3.691 3.960 0.001 0.000 0.264 64 G C 0.487 175.535 174.900 0.248 0.000 0.975 64 G CA 0.883 46.070 45.100 0.145 0.000 0.642 64 G HN 1.060 nan 8.290 nan 0.000 0.536 65 R N -0.320 120.317 120.500 0.228 0.000 2.229 65 R HA 0.486 4.826 4.340 0.001 0.000 0.328 65 R C -0.537 175.942 176.300 0.298 0.000 1.009 65 R CA -1.029 55.238 56.100 0.278 0.000 0.864 65 R CB 0.785 31.240 30.300 0.260 0.000 1.085 65 R HN 0.326 nan 8.270 nan 0.000 0.453 66 Y N 4.657 125.044 120.300 0.146 0.000 2.320 66 Y HA 0.463 5.014 4.550 0.001 0.000 0.334 66 Y C -0.867 175.120 175.900 0.145 0.000 1.055 66 Y CA -0.901 57.210 58.100 0.018 0.000 1.143 66 Y CB 0.644 39.078 38.460 -0.044 0.000 1.193 66 Y HN 0.551 nan 8.280 nan 0.000 0.477 67 F N 2.132 121.679 119.950 -0.671 0.000 2.641 67 F HA 0.627 5.154 4.527 0.001 0.000 0.308 67 F C -1.481 173.935 175.800 -0.641 0.000 1.105 67 F CA -1.240 56.448 58.000 -0.520 0.000 0.964 67 F CB 1.313 40.172 39.000 -0.236 0.000 1.294 67 F HN 0.377 nan 8.300 nan 0.000 0.442 68 E N 2.454 122.516 120.200 -0.230 0.000 2.202 68 E HA 0.591 4.942 4.350 0.001 0.000 0.272 68 E C -1.339 175.269 176.600 0.014 0.000 0.951 68 E CA -1.042 55.262 56.400 -0.159 0.000 0.813 68 E CB 2.581 32.249 29.700 -0.053 0.000 1.151 68 E HN 0.634 nan 8.360 nan 0.000 0.398 69 L N 4.214 125.445 121.223 0.013 0.000 2.301 69 L HA 0.390 4.730 4.340 0.001 0.000 0.278 69 L C -0.842 176.094 176.870 0.110 0.000 1.022 69 L CA -0.395 54.489 54.840 0.073 0.000 0.854 69 L CB 0.282 42.364 42.059 0.038 0.000 1.226 69 L HN 0.320 nan 8.230 nan 0.000 0.429 70 L N 3.935 125.218 121.223 0.099 0.000 2.295 70 L HA 0.382 4.722 4.340 0.001 0.000 0.281 70 L C 0.099 177.025 176.870 0.094 0.000 1.018 70 L CA -0.583 54.313 54.840 0.094 0.000 0.841 70 L CB 0.951 43.050 42.059 0.067 0.000 1.218 70 L HN 0.641 nan 8.230 nan 0.000 0.424 71 N N 1.604 120.367 118.700 0.105 0.000 2.705 71 N HA -0.230 4.510 4.740 0.001 0.000 0.255 71 N C -0.374 175.197 175.510 0.102 0.000 1.008 71 N CA 0.433 53.537 53.050 0.091 0.000 0.742 71 N CB -0.549 37.975 38.487 0.061 0.000 0.906 71 N HN 0.575 nan 8.380 nan 0.000 0.541 72 E N 0.793 121.085 120.200 0.153 0.000 2.092 72 E HA 0.299 4.650 4.350 0.001 0.000 0.271 72 E C -0.867 175.859 176.600 0.211 0.000 0.919 72 E CA -0.370 56.133 56.400 0.171 0.000 0.760 72 E CB 0.909 30.721 29.700 0.187 0.000 1.106 72 E HN 0.143 nan 8.360 nan 0.000 0.408 73 T N 3.701 118.338 114.554 0.138 0.000 2.799 73 T HA 0.436 4.786 4.350 0.001 0.000 0.286 73 T C -0.603 174.172 174.700 0.125 0.000 0.973 73 T CA -0.602 61.562 62.100 0.107 0.000 1.035 73 T CB 1.002 69.903 68.868 0.055 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.784 122.778 119.914 0.133 0.000 2.384 74 V HA 0.651 4.771 4.120 0.001 0.000 0.287 74 V C 0.435 176.570 176.094 0.067 0.000 1.020 74 V CA -1.194 61.183 62.300 0.129 0.000 0.850 74 V CB 1.266 33.214 31.823 0.208 0.000 0.987 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.391 129.243 122.820 0.053 0.000 2.401 75 A HA 0.756 5.076 4.320 0.001 0.000 0.259 75 A C -0.416 177.185 177.584 0.028 0.000 1.103 75 A CA -0.148 51.908 52.037 0.031 0.000 0.789 75 A CB 0.154 19.171 19.000 0.028 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.431 122.662 121.223 0.014 0.000 2.322 76 L HA 0.523 4.864 4.340 0.001 0.000 0.269 76 L C 0.411 177.285 176.870 0.007 0.000 1.012 76 L CA -0.842 54.003 54.840 0.008 0.000 0.815 76 L CB 1.626 43.680 42.059 -0.009 0.000 1.295 76 L HN 0.760 nan 8.230 nan 0.000 0.438 77 K N 0.505 120.910 120.400 0.009 0.000 2.205 77 K HA 0.428 4.749 4.320 0.001 0.000 0.279 77 K C 0.045 176.646 176.600 0.000 0.000 1.027 77 K CA -0.386 55.906 56.287 0.009 0.000 0.932 77 K CB 1.290 33.800 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.509 111.309 108.800 -0.000 0.000 2.527 78 G HA2 0.069 4.029 3.960 0.001 0.000 0.248 78 G HA3 0.069 4.029 3.960 0.001 0.000 0.248 78 G C -0.463 174.435 174.900 -0.003 0.000 1.231 78 G CA -0.217 44.880 45.100 -0.004 0.000 0.838 78 G HN 0.998 nan 8.290 nan 0.000 0.570 79 D N -1.034 119.361 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.486 4.640 0.001 0.000 0.235 79 D C 0.309 176.607 176.300 -0.004 0.000 1.155 79 D CA 1.565 55.561 54.000 -0.007 0.000 0.649 79 D CB -0.757 40.041 40.800 -0.003 0.000 1.050 79 D HN 0.397 nan 8.370 nan 0.000 0.425 80 S N -1.581 114.114 115.700 -0.009 0.000 2.651 80 S HA 0.653 5.123 4.470 0.001 0.000 0.279 80 S C -0.625 173.957 174.600 -0.030 0.000 1.148 80 S CA -0.878 57.320 58.200 -0.004 0.000 0.837 80 S CB 2.358 65.564 63.200 0.011 0.000 1.138 80 S HN -0.036 nan 8.310 nan 0.000 0.478 81 V N 2.825 122.721 119.914 -0.030 0.000 2.318 81 V HA 0.347 4.467 4.120 0.001 0.000 0.271 81 V C -0.659 175.343 176.094 -0.154 0.000 1.030 81 V CA -0.681 61.543 62.300 -0.126 0.000 0.844 81 V CB 0.288 32.037 31.823 -0.123 0.000 1.015 81 V HN 0.734 nan 8.190 nan 0.000 0.460 82 N N 4.165 122.748 118.700 -0.194 0.000 2.422 82 N HA 0.443 5.183 4.740 0.001 0.000 0.266 82 N C -1.148 174.218 175.510 -0.241 0.000 1.007 82 N CA -0.406 52.580 53.050 -0.108 0.000 0.941 82 N CB 0.841 39.296 38.487 -0.052 0.000 1.115 82 N HN 0.564 nan 8.380 nan 0.000 0.492 83 Y N 2.510 122.815 120.300 0.009 0.000 2.454 83 Y HA 0.292 4.842 4.550 0.001 0.000 0.345 83 Y C 0.078 175.954 175.900 -0.041 0.000 0.970 83 Y CA -0.872 57.203 58.100 -0.042 0.000 1.204 83 Y CB 0.484 38.970 38.460 0.043 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.692 125.164 120.570 -0.162 0.000 2.396 84 I HA 0.142 4.313 4.170 0.001 0.000 0.289 84 I C -0.104 175.763 176.117 -0.417 0.000 1.056 84 I CA -0.551 60.591 61.300 -0.263 0.000 1.365 84 I CB -0.258 37.466 38.000 -0.460 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.628 122.662 119.070 -0.060 0.000 2.529 85 H HA 0.703 5.259 4.556 0.001 0.000 0.348 85 H C -0.055 175.439 175.328 0.276 0.000 1.152 85 H CA -0.642 55.473 56.048 0.111 0.000 1.202 85 H CB 1.797 31.613 29.762 0.089 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.925 126.039 122.820 0.490 0.000 2.260 86 A HA 0.396 4.717 4.320 0.001 0.000 0.314 86 A C -0.543 177.159 177.584 0.197 0.000 1.257 86 A CA -0.826 51.413 52.037 0.337 0.000 0.871 86 A CB 0.130 19.357 19.000 0.379 0.000 1.166 86 A HN 0.759 nan 8.150 nan 0.000 0.522 87 N N 2.494 121.238 118.700 0.074 0.000 2.407 87 N HA 0.454 5.194 4.740 0.001 0.000 0.277 87 N C -1.264 174.217 175.510 -0.049 0.000 0.995 87 N CA -0.115 52.953 53.050 0.030 0.000 0.903 87 N CB 1.875 40.374 38.487 0.021 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.132 121.685 120.570 -0.029 0.000 2.355 88 I HA 0.183 4.354 4.170 0.001 0.000 0.288 88 I C -0.404 175.693 176.117 -0.033 0.000 0.999 88 I CA -0.559 60.708 61.300 -0.056 0.000 1.163 88 I CB 1.424 39.408 38.000 -0.026 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 6.927 127.301 120.400 -0.043 0.000 2.440 89 D HA 0.308 4.949 4.640 0.001 0.000 0.252 89 D C 0.611 176.894 176.300 -0.028 0.000 1.180 89 D CA -0.402 53.579 54.000 -0.031 0.000 0.894 89 D CB 1.485 42.267 40.800 -0.030 0.000 1.111 89 D HN 0.418 nan 8.370 nan 0.000 0.544 90 L N 2.266 123.479 121.223 -0.018 0.000 2.362 90 L HA -0.069 4.271 4.340 0.001 0.000 0.219 90 L C 2.333 179.198 176.870 -0.009 0.000 1.134 90 L CA 1.291 56.125 54.840 -0.010 0.000 0.807 90 L CB -0.472 41.586 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.947 110.600 114.554 -0.012 0.000 2.951 91 T HA -0.115 4.235 4.350 0.001 0.000 0.268 91 T C 1.271 175.965 174.700 -0.010 0.000 1.073 91 T CA 0.397 62.492 62.100 -0.009 0.000 1.134 91 T CB -0.108 68.754 68.868 -0.010 0.000 0.884 91 T HN 0.136 nan 8.240 nan 0.000 0.479 92 Q N 1.947 121.738 119.800 -0.015 0.000 3.026 92 Q HA 0.239 4.580 4.340 0.001 0.000 0.258 92 Q C 1.147 177.138 176.000 -0.015 0.000 1.388 92 Q CA 0.024 55.817 55.803 -0.017 0.000 1.000 92 Q CB 0.031 28.755 28.738 -0.024 0.000 1.634 92 Q HN 0.436 nan 8.270 nan 0.000 0.571 93 T N 0.917 115.466 114.554 -0.008 0.000 2.649 93 T HA -0.278 4.073 4.350 0.001 0.000 0.268 93 T C 1.563 176.261 174.700 -0.004 0.000 1.036 93 T CA 2.095 64.193 62.100 -0.003 0.000 1.157 93 T CB 0.225 69.094 68.868 0.001 0.000 0.861 93 T HN 0.641 nan 8.240 nan 0.000 0.445 94 A N 1.208 124.025 122.820 -0.005 0.000 1.930 94 A HA 0.058 4.379 4.320 0.001 0.000 0.215 94 A C 1.158 178.735 177.584 -0.012 0.000 1.176 94 A CA 0.721 52.756 52.037 -0.004 0.000 0.632 94 A CB 0.109 19.107 19.000 -0.002 0.000 0.819 94 A HN 0.505 nan 8.150 nan 0.000 0.445 95 N N -0.159 118.529 118.700 -0.021 0.000 2.750 95 N HA 0.186 4.927 4.740 0.001 0.000 0.253 95 N C -2.518 172.959 175.510 -0.054 0.000 1.408 95 N CA -0.894 52.134 53.050 -0.036 0.000 0.780 95 N CB 1.459 39.928 38.487 -0.029 0.000 1.191 95 N HN 0.221 nan 8.380 nan 0.000 0.511 96 P HA -0.012 nan 4.420 nan 0.000 0.225 96 P C 0.438 177.658 177.300 -0.133 0.000 1.156 96 P CA 0.646 63.699 63.100 -0.078 0.000 0.787 96 P CB 0.736 32.400 31.700 -0.060 0.000 0.802 97 V N 0.770 120.561 119.914 -0.204 0.000 2.513 97 V HA 0.484 4.604 4.120 0.001 0.000 0.299 97 V C 0.299 176.265 176.094 -0.213 0.000 1.035 97 V CA -0.421 61.682 62.300 -0.329 0.000 0.889 97 V CB 1.556 32.938 31.823 -0.736 0.000 0.988 97 V HN 0.209 nan 8.190 nan 0.000 0.440 98 S N 4.733 120.339 115.700 -0.157 0.000 2.564 98 S HA 0.812 5.283 4.470 0.001 0.000 0.274 98 S C -1.257 173.342 174.600 -0.002 0.000 1.124 98 S CA -0.889 57.274 58.200 -0.062 0.000 0.869 98 S CB 1.656 64.836 63.200 -0.032 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.363 123.620 121.223 0.057 0.000 2.331 99 L HA 0.817 5.157 4.340 0.001 0.000 0.275 99 L C 0.004 176.945 176.870 0.118 0.000 1.022 99 L CA -0.643 54.279 54.840 0.137 0.000 0.812 99 L CB 2.069 44.242 42.059 0.190 0.000 1.257 99 L HN 1.012 nan 8.230 nan 0.000 0.435 100 S N 0.895 116.681 115.700 0.143 0.000 2.569 100 S HA 0.850 5.321 4.470 0.001 0.000 0.280 100 S C -0.853 173.833 174.600 0.143 0.000 1.111 100 S CA -0.817 57.447 58.200 0.107 0.000 0.887 100 S CB 2.170 65.398 63.200 0.048 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.788 124.673 122.820 0.109 0.000 2.267 101 A HA 0.727 5.048 4.320 0.001 0.000 0.315 101 A C -0.227 177.426 177.584 0.116 0.000 1.297 101 A CA -0.628 51.478 52.037 0.115 0.000 0.865 101 A CB 0.332 19.375 19.000 0.072 0.000 1.165 101 A HN 0.834 nan 8.150 nan 0.000 0.513 102 E N 0.857 121.173 120.200 0.193 0.000 2.263 102 E HA 0.380 4.730 4.350 0.001 0.000 0.264 102 E C 0.694 177.437 176.600 0.238 0.000 0.923 102 E CA -0.240 56.250 56.400 0.151 0.000 0.802 102 E CB 1.537 31.253 29.700 0.027 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.778 112.866 114.554 0.151 0.000 3.035 103 T HA 0.182 4.533 4.350 0.001 0.000 0.268 103 T C 0.604 175.412 174.700 0.181 0.000 1.109 103 T CA 0.480 62.681 62.100 0.168 0.000 1.119 103 T CB 0.092 69.007 68.868 0.078 0.000 0.900 103 T HN 0.424 nan 8.240 nan 0.000 0.503 104 A N 0.851 123.676 122.820 0.009 0.000 2.593 104 A HA 0.640 4.960 4.320 0.001 0.000 0.290 104 A C -0.976 176.271 177.584 -0.561 0.000 1.126 104 A CA -0.943 50.844 52.037 -0.417 0.000 0.695 104 A CB 0.897 19.769 19.000 -0.213 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.502 119.705 118.700 -0.829 0.000 2.415 105 N HA 0.076 4.816 4.740 0.001 0.000 0.250 105 N C -0.742 174.758 175.510 -0.017 0.000 1.127 105 N CA -0.009 52.844 53.050 -0.327 0.000 0.945 105 N CB 0.023 38.327 38.487 -0.306 0.000 1.196 105 N HN 0.486 nan 8.380 nan 0.000 0.499 106 N N 1.488 120.355 118.700 0.279 0.000 2.376 106 N HA 0.034 4.775 4.740 0.001 0.000 0.249 106 N C -0.587 175.010 175.510 0.146 0.000 1.140 106 N CA -0.084 53.023 53.050 0.096 0.000 0.870 106 N CB 0.238 38.661 38.487 -0.106 0.000 1.124 106 N HN 0.290 nan 8.380 nan 0.000 0.505 107 S N 1.852 117.669 115.700 0.195 0.000 2.544 107 S HA -0.017 4.454 4.470 0.001 0.000 0.290 107 S C 1.407 176.060 174.600 0.088 0.000 1.276 107 S CA -0.274 58.019 58.200 0.155 0.000 1.075 107 S CB 0.378 63.645 63.200 0.111 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.946 120.693 118.700 0.079 0.000 2.250 108 N HA 0.138 4.879 4.740 0.001 0.000 0.190 108 N C 1.001 176.534 175.510 0.039 0.000 1.116 108 N CA 0.468 53.543 53.050 0.042 0.000 0.881 108 N CB -0.401 38.096 38.487 0.018 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.237 109.080 108.800 0.072 0.000 2.225 109 G HA2 -0.265 3.695 3.960 0.001 0.000 0.267 109 G HA3 -0.265 3.695 3.960 0.001 0.000 0.267 109 G C -0.272 174.622 174.900 -0.010 0.000 1.024 109 G CA 0.457 45.615 45.100 0.097 0.000 0.784 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.954 120.820 119.914 -0.081 0.000 2.485 110 V HA 0.148 4.268 4.120 0.001 0.000 0.287 110 V C 0.873 176.643 176.094 -0.539 0.000 1.022 110 V CA 0.040 62.218 62.300 -0.203 0.000 1.067 110 V CB 1.440 33.193 31.823 -0.117 0.000 0.967 110 V HN 0.414 nan 8.190 nan 0.000 0.479 111 D N 5.153 125.166 120.400 -0.645 0.000 2.455 111 D HA 0.077 4.717 4.640 0.001 0.000 0.234 111 D C 1.174 177.175 176.300 -0.498 0.000 1.224 111 D CA -0.228 53.168 54.000 -1.007 0.000 0.999 111 D CB 0.473 40.981 40.800 -0.486 0.000 1.072 111 D HN 0.603 nan 8.370 nan 0.000 0.514 112 I N 0.326 120.642 120.570 -0.423 0.000 2.928 112 I HA -0.032 4.138 4.170 0.001 0.000 0.266 112 I C 1.116 177.222 176.117 -0.018 0.000 1.234 112 I CA 0.291 61.519 61.300 -0.119 0.000 1.483 112 I CB -0.061 37.921 38.000 -0.029 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.439 120.167 118.700 0.046 0.000 2.424 113 N HA -0.004 4.736 4.740 0.001 0.000 0.178 113 N C 1.047 176.579 175.510 0.037 0.000 1.060 113 N CA 0.605 53.703 53.050 0.080 0.000 0.901 113 N CB -0.108 38.472 38.487 0.154 0.000 0.979 113 N HN 0.534 nan 8.380 nan 0.000 0.451 114 N N -0.486 118.221 118.700 0.013 0.000 2.397 114 N HA 0.117 4.858 4.740 0.001 0.000 0.190 114 N C 0.838 176.340 175.510 -0.013 0.000 1.099 114 N CA 0.327 53.382 53.050 0.007 0.000 0.876 114 N CB 1.571 40.071 38.487 0.021 0.000 1.143 114 N HN 0.093 nan 8.380 nan 0.000 0.468 115 G N 0.030 108.805 108.800 -0.042 0.000 2.921 115 G HA2 0.454 4.415 3.960 0.001 0.000 0.291 115 G HA3 0.454 4.415 3.960 0.001 0.000 0.291 115 G C -0.794 174.078 174.900 -0.047 0.000 1.370 115 G CA -0.282 44.793 45.100 -0.041 0.000 0.847 115 G HN 0.096 nan 8.290 nan 0.000 0.532 116 S N -1.632 114.044 115.700 -0.040 0.000 2.669 116 S HA 0.837 5.307 4.470 0.001 0.000 0.270 116 S C 0.453 175.024 174.600 -0.049 0.000 1.225 116 S CA 0.383 58.561 58.200 -0.036 0.000 0.991 116 S CB 1.236 64.421 63.200 -0.025 0.000 0.987 116 S HN 2.589 nan 8.310 nan 0.000 0.552 117 G N -0.848 107.927 108.800 -0.042 0.000 2.440 117 G HA2 0.177 4.137 3.960 0.001 0.000 0.684 117 G HA3 0.177 4.137 3.960 0.001 0.000 0.684 117 G C -1.325 173.550 174.900 -0.041 0.000 1.309 117 G CA -0.541 44.533 45.100 -0.044 0.000 0.931 117 G HN 1.317 nan 8.290 nan 0.000 0.612 118 V N 0.944 120.837 119.914 -0.034 0.000 2.407 118 V HA 0.583 4.703 4.120 0.001 0.000 0.278 118 V C 0.547 176.630 176.094 -0.019 0.000 1.037 118 V CA -0.604 61.681 62.300 -0.025 0.000 0.900 118 V CB 1.288 33.098 31.823 -0.022 0.000 0.983 118 V HN 0.994 nan 8.190 nan 0.000 0.459 119 L N 6.597 127.818 121.223 -0.004 0.000 2.290 119 L HA 0.469 4.810 4.340 0.001 0.000 0.284 119 L C -0.087 176.822 176.870 0.066 0.000 1.078 119 L CA 0.284 55.141 54.840 0.028 0.000 0.815 119 L CB 0.482 42.578 42.059 0.062 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.821 125.274 120.400 0.089 0.000 2.323 120 K HA 0.672 4.992 4.320 0.001 0.000 0.259 120 K C -1.631 175.099 176.600 0.216 0.000 0.947 120 K CA -0.743 55.631 56.287 0.146 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 3.633 123.709 119.914 0.270 0.000 2.612 121 V HA 0.206 4.327 4.120 0.001 0.000 0.301 121 V C -1.006 175.194 176.094 0.176 0.000 1.059 121 V CA -0.812 61.621 62.300 0.222 0.000 0.886 121 V CB 1.462 33.400 31.823 0.191 0.000 1.007 121 V HN 1.048 nan 8.190 nan 0.000 0.426 122 C N 7.113 126.389 119.300 -0.041 0.000 2.585 122 C HA 0.536 4.996 4.460 0.001 0.000 0.406 122 C C 1.132 176.110 174.990 -0.020 0.000 1.312 122 C CA 0.205 59.028 59.018 -0.325 0.000 1.924 122 C CB -0.512 26.939 27.740 -0.481 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.703 121.590 119.950 -0.105 0.000 2.834 123 F HA 0.534 5.062 4.527 0.001 0.000 0.332 123 F C -0.037 175.740 175.800 -0.039 0.000 1.056 123 F CA -0.348 57.615 58.000 -0.061 0.000 1.178 123 F CB -0.012 38.947 39.000 -0.068 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.870 120.965 120.400 -0.508 0.000 2.756 124 D HA 0.534 5.175 4.640 0.001 0.000 0.226 124 D C -1.179 174.955 176.300 -0.277 0.000 1.186 124 D CA -0.235 53.579 54.000 -0.311 0.000 0.845 124 D CB 3.019 43.625 40.800 -0.322 0.000 1.610 124 D HN 0.095 nan 8.370 nan 0.000 0.465 125 I N 1.741 122.186 120.570 -0.209 0.000 2.411 125 I HA 0.336 4.507 4.170 0.001 0.000 0.284 125 I C -0.659 175.320 176.117 -0.230 0.000 1.012 125 I CA -0.863 60.252 61.300 -0.308 0.000 1.119 125 I CB 1.849 39.650 38.000 -0.332 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.931 124.708 119.914 -0.229 0.000 2.357 126 V HA 0.354 4.474 4.120 0.001 0.000 0.284 126 V C 0.206 176.211 176.094 -0.149 0.000 1.018 126 V CA -0.426 61.783 62.300 -0.151 0.000 0.841 126 V CB 1.577 33.335 31.823 -0.109 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.996 118.477 114.554 -0.121 0.000 2.837 127 T HA 0.576 4.926 4.350 0.001 0.000 0.285 127 T C 0.365 175.025 174.700 -0.067 0.000 0.984 127 T CA -0.343 61.699 62.100 -0.096 0.000 1.049 127 T CB 1.306 70.122 68.868 -0.087 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.494 114.028 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 0.001 0.000 0.289 128 T C 0.369 175.053 174.700 -0.028 0.000 1.044 128 T CA -0.851 61.227 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 0.569 nan 8.240 nan 0.000 0.512 129 S N -0.165 115.521 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.123 4.470 0.001 0.000 0.292 129 S C 1.616 176.208 174.600 -0.013 0.000 1.108 129 S CA -0.285 57.906 58.200 -0.017 0.000 0.992 129 S CB 0.394 63.585 63.200 -0.016 0.000 1.269 129 S HN 1.144 nan 8.310 nan 0.000 0.528 130 G N -0.245 108.549 108.800 -0.010 0.000 2.572 130 G HA2 0.099 4.059 3.960 0.001 0.000 0.216 130 G HA3 0.099 4.059 3.960 0.001 0.000 0.216 130 G C 1.161 176.056 174.900 -0.008 0.000 1.133 130 G CA 1.045 46.140 45.100 -0.008 0.000 0.791 130 G HN 0.933 nan 8.290 nan 0.000 0.538 131 T N -3.895 110.652 114.554 -0.010 0.000 2.978 131 T HA 0.524 4.875 4.350 0.001 0.000 0.248 131 T C 0.983 175.674 174.700 -0.014 0.000 1.018 131 T CA 0.958 63.052 62.100 -0.011 0.000 1.026 131 T CB 1.088 69.950 68.868 -0.010 0.000 1.032 131 T HN 0.610 nan 8.240 nan 0.000 0.485 132 G N 0.588 109.377 108.800 -0.018 0.000 2.490 132 G HA2 0.478 4.438 3.960 0.001 0.000 0.308 132 G HA3 0.478 4.438 3.960 0.001 0.000 0.308 132 G C -1.735 173.148 174.900 -0.029 0.000 1.286 132 G CA -0.430 44.656 45.100 -0.023 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.330 121.222 119.914 -0.037 0.000 2.508 133 V HA 0.349 4.470 4.120 0.001 0.000 0.281 133 V C 1.698 177.768 176.094 -0.040 0.000 1.041 133 V CA 0.929 63.202 62.300 -0.045 0.000 1.016 133 V CB 0.806 32.595 31.823 -0.057 0.000 0.984 133 V HN 1.111 nan 8.190 nan 0.000 0.478 134 T N 0.042 114.572 114.554 -0.041 0.000 3.042 134 T HA 0.179 4.530 4.350 0.001 0.000 0.245 134 T C 0.632 175.308 174.700 -0.039 0.000 1.029 134 T CA 0.537 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.307 69.156 68.868 -0.031 0.000 0.917 134 T HN 0.834 nan 8.240 nan 0.000 0.467 135 S N -0.161 115.510 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.001 0.000 0.269 135 S C -1.366 173.196 174.600 -0.063 0.000 1.153 135 S CA -0.802 57.368 58.200 -0.050 0.000 0.835 135 S CB 1.938 65.111 63.200 -0.045 0.000 1.122 135 S HN 0.216 nan 8.310 nan 0.000 0.462 136 T N 1.660 116.179 114.554 -0.058 0.000 2.881 136 T HA 0.637 4.987 4.350 0.001 0.000 0.290 136 T C -1.235 173.434 174.700 -0.051 0.000 1.000 136 T CA -0.728 61.335 62.100 -0.062 0.000 0.978 136 T CB 1.605 70.441 68.868 -0.053 0.000 0.997 136 T HN 0.751 nan 8.240 nan 0.000 0.443 137 K N 3.779 124.142 120.400 -0.061 0.000 2.507 137 K HA 0.511 4.832 4.320 0.001 0.000 0.252 137 K C -2.802 173.776 176.600 -0.037 0.000 0.943 137 K CA -2.254 54.005 56.287 -0.045 0.000 0.808 137 K CB 1.796 34.265 32.500 -0.051 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.236 177.070 177.300 0.009 0.000 1.244 138 P CA -0.564 62.544 63.100 0.013 0.000 0.801 138 P CB 0.770 32.487 31.700 0.029 0.000 1.006 139 I N 1.488 122.073 120.570 0.026 0.000 2.575 139 I HA 0.058 4.229 4.170 0.001 0.000 0.285 139 I C 0.760 176.894 176.117 0.028 0.000 1.085 139 I CA -0.520 60.798 61.300 0.030 0.000 1.403 139 I CB 0.860 38.885 38.000 0.041 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.803 126.729 119.914 0.020 0.000 2.673 140 V HA -0.055 4.065 4.120 0.001 0.000 0.303 140 V C 0.567 176.667 176.094 0.009 0.000 1.046 140 V CA -0.212 62.094 62.300 0.010 0.000 1.126 140 V CB 0.116 31.944 31.823 0.009 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.856 122.654 119.800 -0.003 0.000 2.390 141 Q HA 0.295 4.635 4.340 0.001 0.000 0.249 141 Q C -0.220 175.773 176.000 -0.011 0.000 0.996 141 Q CA -0.227 55.570 55.803 -0.010 0.000 0.899 141 Q CB 0.978 29.700 28.738 -0.027 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.648 116.198 114.554 -0.006 0.000 2.780 142 T HA 0.234 4.584 4.350 0.001 0.000 0.294 142 T C 0.049 174.741 174.700 -0.013 0.000 0.949 142 T CA -0.367 61.729 62.100 -0.006 0.000 1.074 142 T CB 0.734 69.603 68.868 0.001 0.000 0.910 142 T HN 0.309 nan 8.240 nan 0.000 0.501 143 S N 3.100 118.793 115.700 -0.013 0.000 2.528 143 S HA 0.300 4.770 4.470 0.001 0.000 0.303 143 S C 0.260 174.853 174.600 -0.012 0.000 1.123 143 S CA -0.833 57.358 58.200 -0.015 0.000 1.138 143 S CB 0.542 63.733 63.200 -0.016 0.000 0.984 143 S HN 0.669 nan 8.310 nan 0.000 0.474 144 T N 5.089 119.636 114.554 -0.013 0.000 2.729 144 T HA 0.456 4.806 4.350 0.001 0.000 0.296 144 T C -0.087 174.607 174.700 -0.009 0.000 0.928 144 T CA -0.187 61.908 62.100 -0.009 0.000 1.045 144 T CB -0.166 68.697 68.868 -0.008 0.000 0.902 144 T HN 0.379 nan 8.240 nan 0.000 0.500 145 L N 2.359 123.578 121.223 -0.007 0.000 2.354 145 L HA 0.504 4.845 4.340 0.001 0.000 0.264 145 L C 1.033 177.900 176.870 -0.005 0.000 1.008 145 L CA -0.972 53.864 54.840 -0.007 0.000 0.819 145 L CB 1.905 43.959 42.059 -0.008 0.000 1.339 145 L HN 0.387 nan 8.230 nan 0.000 0.420 146 D N -0.153 120.245 120.400 -0.004 0.000 2.269 146 D HA 0.017 4.657 4.640 0.001 0.000 0.220 146 D C 0.218 176.516 176.300 -0.004 0.000 0.962 146 D CA 0.891 54.890 54.000 -0.002 0.000 0.884 146 D CB 0.779 41.579 40.800 -0.001 0.000 1.023 146 D HN 0.341 nan 8.370 nan 0.000 0.484 147 S N -0.856 114.841 115.700 -0.004 0.000 2.546 147 S HA 0.608 5.079 4.470 0.001 0.000 0.272 147 S C -1.414 173.182 174.600 -0.007 0.000 1.140 147 S CA -0.760 57.437 58.200 -0.006 0.000 0.920 147 S CB 0.608 63.805 63.200 -0.005 0.000 1.083 147 S HN 0.091 nan 8.310 nan 0.000 0.476 148 I N 3.124 123.689 120.570 -0.008 0.000 2.466 148 I HA 0.433 4.603 4.170 0.001 0.000 0.289 148 I C -0.267 175.844 176.117 -0.010 0.000 1.026 148 I CA -0.603 60.691 61.300 -0.009 0.000 1.078 148 I CB 2.156 40.150 38.000 -0.010 0.000 1.249 148 I HN 0.563 nan 8.210 nan 0.000 0.429 149 S N 6.394 122.088 115.700 -0.010 0.000 2.498 149 S HA 0.677 5.148 4.470 0.001 0.000 0.324 149 S C -1.054 173.540 174.600 -0.011 0.000 1.071 149 S CA -0.456 57.737 58.200 -0.011 0.000 1.113 149 S CB 1.039 64.233 63.200 -0.010 0.000 0.976 149 S HN 0.451 nan 8.310 nan 0.000 0.462 150 V N 5.606 125.512 119.914 -0.012 0.000 2.925 150 V HA 0.505 4.625 4.120 0.001 0.000 0.311 150 V C 0.200 176.287 176.094 -0.012 0.000 1.104 150 V CA -0.746 61.547 62.300 -0.012 0.000 0.954 150 V CB 2.257 34.073 31.823 -0.011 0.000 1.022 150 V HN 0.991 nan 8.190 nan 0.000 0.427 151 N N 2.361 121.054 118.700 -0.012 0.000 2.085 151 N HA 0.048 4.789 4.740 0.001 0.000 0.191 151 N C -0.180 175.323 175.510 -0.012 0.000 1.058 151 N CA 1.085 54.128 53.050 -0.012 0.000 0.849 151 N CB 0.151 38.632 38.487 -0.011 0.000 1.038 151 N HN 0.714 nan 8.380 nan 0.000 0.434 152 D N -0.037 120.356 120.400 -0.011 0.000 2.527 152 D HA 0.404 5.044 4.640 0.001 0.000 0.233 152 D C -0.664 175.629 176.300 -0.010 0.000 1.063 152 D CA -0.306 53.687 54.000 -0.011 0.000 0.880 152 D CB 2.979 43.773 40.800 -0.010 0.000 1.457 152 D HN -0.013 nan 8.370 nan 0.000 0.475 153 M N 0.540 120.134 119.600 -0.010 0.000 2.433 153 M HA 0.271 4.751 4.480 0.001 0.000 0.290 153 M C -1.716 174.578 176.300 -0.009 0.000 1.173 153 M CA -0.303 54.991 55.300 -0.010 0.000 0.905 153 M CB 2.370 34.964 32.600 -0.010 0.000 1.692 153 M HN 0.134 nan 8.290 nan 0.000 0.462 154 T N 3.576 118.125 114.554 -0.009 0.000 2.842 154 T HA 0.514 4.865 4.350 0.001 0.000 0.308 154 T C -0.809 173.886 174.700 -0.008 0.000 1.041 154 T CA -0.532 61.563 62.100 -0.008 0.000 0.964 154 T CB 0.903 69.766 68.868 -0.008 0.000 0.972 154 T HN 0.426 nan 8.240 nan 0.000 0.460 155 V N 3.684 123.593 119.914 -0.007 0.000 2.370 155 V HA 0.279 4.400 4.120 0.001 0.000 0.279 155 V C 1.356 177.446 176.094 -0.007 0.000 1.029 155 V CA -0.375 61.921 62.300 -0.007 0.000 0.870 155 V CB 1.369 33.188 31.823 -0.006 0.000 0.984 155 V HN 1.055 nan 8.190 nan 0.000 0.451 156 S N 3.188 118.884 115.700 -0.007 0.000 2.470 156 S HA 0.151 4.621 4.470 0.001 0.000 0.222 156 S C 1.158 175.754 174.600 -0.006 0.000 1.024 156 S CA 0.439 58.635 58.200 -0.007 0.000 0.931 156 S CB 0.267 63.462 63.200 -0.008 0.000 0.791 156 S HN 0.802 nan 8.310 nan 0.000 0.513 157 G N 0.873 109.670 108.800 -0.005 0.000 3.365 157 G HA2 0.607 4.567 3.960 0.001 0.000 0.185 157 G HA3 0.607 4.567 3.960 0.001 0.000 0.185 157 G C -0.703 174.196 174.900 -0.003 0.000 1.565 157 G CA -0.428 44.670 45.100 -0.004 0.000 0.984 157 G HN 0.399 nan 8.290 nan 0.000 0.604 158 S N -0.700 114.998 115.700 -0.002 0.000 2.538 158 S HA 0.520 4.991 4.470 0.001 0.000 0.288 158 S C -0.667 173.932 174.600 -0.001 0.000 1.108 158 S CA -0.335 57.864 58.200 -0.001 0.000 0.971 158 S CB 1.575 64.775 63.200 0.000 0.000 1.041 158 S HN 0.390 nan 8.310 nan 0.000 0.483 159 I N 2.410 122.979 120.570 -0.002 0.000 2.371 159 I HA 0.230 4.401 4.170 0.001 0.000 0.290 159 I C -0.132 175.984 176.117 -0.001 0.000 1.028 159 I CA -0.313 60.985 61.300 -0.002 0.000 1.345 159 I CB 0.821 38.819 38.000 -0.004 0.000 1.407 159 I HN 0.539 nan 8.210 nan 0.000 0.501 160 D N 6.805 127.204 120.400 -0.001 0.000 2.373 160 D HA 0.412 5.053 4.640 0.001 0.000 0.227 160 D C -0.551 175.749 176.300 -0.001 0.000 1.091 160 D CA -0.399 53.601 54.000 0.000 0.000 0.840 160 D CB 1.079 41.880 40.800 0.002 0.000 1.060 160 D HN 0.302 nan 8.370 nan 0.000 0.502 161 V N 1.819 121.731 119.914 -0.002 0.000 2.850 161 V HA 0.775 4.895 4.120 0.001 0.000 0.315 161 V C -2.379 173.712 176.094 -0.006 0.000 1.064 161 V CA -2.117 60.180 62.300 -0.006 0.000 0.979 161 V CB 1.093 32.910 31.823 -0.008 0.000 1.039 161 V HN 0.418 nan 8.190 nan 0.000 0.452 162 P HA 0.369 nan 4.420 nan 0.000 0.268 162 P C -0.902 176.391 177.300 -0.012 0.000 1.205 162 P CA 0.012 63.107 63.100 -0.009 0.000 0.771 162 P CB 0.760 32.452 31.700 -0.015 0.000 0.858 163 V N 3.689 123.604 119.914 0.001 0.000 2.588 163 V HA 0.368 4.489 4.120 0.001 0.000 0.304 163 V C -0.127 175.988 176.094 0.035 0.000 1.042 163 V CA -0.531 61.777 62.300 0.012 0.000 0.877 163 V CB 1.659 33.495 31.823 0.022 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 2.030 121.864 119.800 0.056 0.000 2.356 164 Q HA 0.690 5.031 4.340 0.001 0.000 0.270 164 Q C -0.655 175.547 176.000 0.336 0.000 1.058 164 Q CA -0.615 55.281 55.803 0.155 0.000 0.802 164 Q CB 2.927 31.713 28.738 0.080 0.000 1.303 164 Q HN 0.948 nan 8.270 nan 0.000 0.444 165 T N -0.549 114.190 114.554 0.309 0.000 2.887 165 T HA 0.792 5.142 4.350 0.001 0.000 0.288 165 T C -1.015 173.711 174.700 0.043 0.000 1.021 165 T CA -0.823 61.400 62.100 0.204 0.000 1.000 165 T CB 1.531 70.456 68.868 0.095 0.000 1.034 165 T HN 0.392 nan 8.240 nan 0.000 0.467 166 L N 1.194 122.284 121.223 -0.222 0.000 2.526 166 L HA 0.659 4.999 4.340 0.001 0.000 0.263 166 L C -0.949 175.785 176.870 -0.226 0.000 0.943 166 L CA -0.142 54.477 54.840 -0.368 0.000 0.859 166 L CB 2.487 43.963 42.059 -0.971 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.082 118.567 114.554 -0.115 0.000 2.771 167 T HA 0.676 5.026 4.350 0.001 0.000 0.281 167 T C -0.778 173.905 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.358 70.219 68.868 -0.012 0.000 0.930 167 T HN 0.359 nan 8.240 nan 0.000 0.447 168 V N 3.798 123.717 119.914 0.008 0.000 2.409 168 V HA 0.334 4.454 4.120 0.001 0.000 0.291 168 V C 0.045 176.186 176.094 0.078 0.000 1.020 168 V CA -0.891 61.433 62.300 0.040 0.000 0.848 168 V CB 1.725 33.578 31.823 0.049 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 1.932 169 E HA 0.311 4.661 4.350 0.001 0.000 0.259 169 E C 1.128 177.783 176.600 0.090 0.000 1.099 169 E CA -0.087 56.358 56.400 0.075 0.000 0.970 169 E CB 1.310 31.041 29.700 0.052 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.404 125.289 122.820 0.109 0.000 2.024 170 A HA 0.105 4.426 4.320 0.001 0.000 0.220 170 A C 1.165 178.809 177.584 0.100 0.000 1.164 170 A CA 1.252 53.362 52.037 0.122 0.000 0.643 170 A CB -0.256 18.829 19.000 0.142 0.000 0.806 170 A HN 0.681 nan 8.150 nan 0.000 0.451 171 G N -2.131 106.706 108.800 0.062 0.000 2.570 171 G HA2 0.078 4.038 3.960 0.001 0.000 0.686 171 G HA3 0.078 4.038 3.960 0.001 0.000 0.686 171 G C -0.070 174.811 174.900 -0.032 0.000 1.257 171 G CA -0.193 44.923 45.100 0.026 0.000 0.846 171 G HN 0.803 nan 8.290 nan 0.000 0.627 172 N N -0.841 117.817 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.506 4.740 0.001 0.000 0.251 172 N C 1.662 177.089 175.510 -0.137 0.000 1.097 172 N CA 2.726 55.691 53.050 -0.142 0.000 0.786 172 N CB -1.096 37.243 38.487 -0.245 0.000 1.137 172 N HN 2.681 nan 8.380 nan 0.000 0.566 173 G N -0.557 108.201 108.800 -0.070 0.000 2.195 173 G HA2 -0.307 3.653 3.960 0.001 0.000 0.246 173 G HA3 -0.307 3.653 3.960 0.001 0.000 0.246 173 G C -0.062 174.835 174.900 -0.005 0.000 0.984 173 G CA 0.335 45.411 45.100 -0.040 0.000 0.633 173 G HN 0.413 nan 8.290 nan 0.000 0.525 174 L N 1.291 122.508 121.223 -0.011 0.000 2.367 174 L HA 0.695 5.036 4.340 0.001 0.000 0.275 174 L C 0.255 177.203 176.870 0.130 0.000 1.129 174 L CA -0.015 54.859 54.840 0.056 0.000 0.839 174 L CB 1.298 43.384 42.059 0.046 0.000 1.133 174 L HN 0.360 nan 8.230 nan 0.000 0.453 175 Q N 4.896 124.820 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.920 4.340 0.001 0.000 0.268 175 Q C -1.916 174.264 176.000 0.301 0.000 1.045 175 Q CA -0.740 55.199 55.803 0.226 0.000 0.811 175 Q CB 1.569 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 2.692 124.050 121.223 0.226 0.000 2.341 176 L HA 0.491 4.831 4.340 0.001 0.000 0.278 176 L C -0.501 176.441 176.870 0.119 0.000 1.005 176 L CA -0.874 54.068 54.840 0.171 0.000 0.818 176 L CB 1.914 44.048 42.059 0.126 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.059 123.931 119.800 0.120 0.000 2.381 177 Q HA 0.451 4.791 4.340 0.001 0.000 0.263 177 Q C -1.600 174.414 176.000 0.023 0.000 1.030 177 Q CA -0.726 55.133 55.803 0.094 0.000 0.772 177 Q CB 1.622 30.486 28.738 0.211 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.581 123.781 121.223 -0.039 0.000 2.295 178 L HA 0.537 4.877 4.340 0.001 0.000 0.285 178 L C 0.180 177.110 176.870 0.100 0.000 1.035 178 L CA -0.144 54.694 54.840 -0.003 0.000 0.806 178 L CB 1.888 43.904 42.059 -0.072 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.701 117.343 114.554 0.146 0.000 2.815 179 T HA 0.369 4.719 4.350 0.001 0.000 0.289 179 T C -0.521 174.257 174.700 0.130 0.000 1.000 179 T CA -0.731 61.466 62.100 0.162 0.000 0.958 179 T CB 1.140 70.051 68.868 0.071 0.000 0.944 179 T HN 0.418 nan 8.240 nan 0.000 0.442 180 K N 3.316 123.800 120.400 0.140 0.000 2.274 180 K HA 0.483 4.804 4.320 0.001 0.000 0.262 180 K C -0.836 175.721 176.600 -0.072 0.000 0.961 180 K CA -0.753 55.488 56.287 -0.075 0.000 0.833 180 K CB 0.769 33.028 32.500 -0.402 0.000 1.102 180 K HN 0.424 nan 8.250 nan 0.000 0.436 181 K N 2.890 123.249 120.400 -0.069 0.000 2.324 181 K HA 0.169 4.489 4.320 0.001 0.000 0.253 181 K C -0.248 176.327 176.600 -0.041 0.000 0.932 181 K CA -0.860 55.402 56.287 -0.041 0.000 0.799 181 K CB 1.431 33.919 32.500 -0.020 0.000 1.154 181 K HN 0.806 nan 8.250 nan 0.000 0.425 182 N N 1.741 120.419 118.700 -0.036 0.000 2.753 182 N HA -0.272 4.469 4.740 0.001 0.000 0.251 182 N C -0.280 175.202 175.510 -0.047 0.000 1.097 182 N CA 1.386 54.417 53.050 -0.032 0.000 0.786 182 N CB -1.148 37.328 38.487 -0.017 0.000 1.137 182 N HN 0.970 nan 8.380 nan 0.000 0.566 183 N N -1.868 116.785 118.700 -0.078 0.000 2.800 183 N HA -0.238 4.502 4.740 0.001 0.000 0.250 183 N C 0.028 175.488 175.510 -0.083 0.000 1.078 183 N CA 1.857 54.843 53.050 -0.107 0.000 0.804 183 N CB -1.049 37.390 38.487 -0.079 0.000 1.135 183 N HN 0.753 nan 8.380 nan 0.000 0.565 184 D N -1.443 118.926 120.400 -0.052 0.000 3.081 184 D HA 0.187 4.827 4.640 0.001 0.000 0.243 184 D C -0.222 176.110 176.300 0.052 0.000 1.388 184 D CA -0.011 53.998 54.000 0.015 0.000 1.245 184 D CB -0.078 40.739 40.800 0.028 0.000 1.319 184 D HN 0.135 nan 8.370 nan 0.000 0.377 185 L N 2.542 123.797 121.223 0.053 0.000 2.313 185 L HA 0.468 4.808 4.340 0.001 0.000 0.282 185 L C -1.048 175.712 176.870 -0.183 0.000 1.092 185 L CA -0.159 54.671 54.840 -0.016 0.000 0.831 185 L CB 1.128 43.209 42.059 0.037 0.000 1.159 185 L HN -0.077 nan 8.230 nan 0.000 0.442 186 V N 6.877 126.555 119.914 -0.394 0.000 2.495 186 V HA 0.483 4.603 4.120 0.001 0.000 0.298 186 V C 0.023 175.890 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.456 0.000 0.871 186 V CB 1.714 33.023 31.823 -0.857 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.485 124.942 120.570 -0.188 0.000 2.389 187 I HA 0.436 4.606 4.170 0.001 0.000 0.288 187 I C -0.620 175.438 176.117 -0.100 0.000 0.999 187 I CA -0.750 60.468 61.300 -0.137 0.000 1.129 187 I CB 2.018 39.959 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.167 127.002 119.914 -0.132 0.000 2.394 188 V HA 0.421 4.541 4.120 0.001 0.000 0.282 188 V C 0.112 175.987 176.094 -0.365 0.000 1.031 188 V CA -0.598 61.579 62.300 -0.205 0.000 0.881 188 V CB 1.410 33.101 31.823 -0.220 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.058 124.388 120.500 -0.283 0.000 2.343 189 R HA 0.539 4.879 4.340 0.001 0.000 0.320 189 R C -1.271 174.793 176.300 -0.394 0.000 0.956 189 R CA -0.397 55.517 56.100 -0.310 0.000 0.836 189 R CB 1.344 31.619 30.300 -0.041 0.000 1.151 189 R HN 0.500 nan 8.270 nan 0.000 0.450 190 F N 3.133 122.904 119.950 -0.299 0.000 2.396 190 F HA 0.410 4.938 4.527 0.001 0.000 0.343 190 F C 0.199 175.648 175.800 -0.585 0.000 1.104 190 F CA 0.017 57.891 58.000 -0.209 0.000 1.161 190 F CB 0.469 39.483 39.000 0.022 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.233 119.902 119.950 0.309 0.000 2.726 191 F HA 0.755 5.282 4.527 0.001 0.000 0.324 191 F C 0.618 176.509 175.800 0.152 0.000 1.140 191 F CA -0.692 57.422 58.000 0.189 0.000 0.964 191 F CB 1.111 40.184 39.000 0.123 0.000 1.399 191 F HN 0.722 nan 8.300 nan 0.000 0.491 192 G N 0.576 109.575 108.800 0.331 0.000 2.632 192 G HA2 0.124 4.084 3.960 0.001 0.000 0.224 192 G HA3 0.124 4.084 3.960 0.001 0.000 0.224 192 G C -1.186 173.789 174.900 0.125 0.000 1.341 192 G CA -0.465 44.742 45.100 0.179 0.000 0.880 192 G HN 0.940 nan 8.290 nan 0.000 0.566 193 S N -1.141 114.594 115.700 0.058 0.000 2.614 193 S HA 0.589 5.059 4.470 0.001 0.000 0.275 193 S C -0.162 174.406 174.600 -0.054 0.000 1.161 193 S CA -0.297 57.916 58.200 0.021 0.000 0.969 193 S CB 2.000 65.212 63.200 0.019 0.000 1.059 193 S HN 1.205 nan 8.310 nan 0.000 0.482 194 V N 3.374 123.225 119.914 -0.105 0.000 2.567 194 V HA 0.832 4.952 4.120 0.001 0.000 0.289 194 V C 0.233 176.167 176.094 -0.267 0.000 1.049 194 V CA -0.305 61.844 62.300 -0.253 0.000 0.969 194 V CB 1.321 32.861 31.823 -0.473 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 2.039 117.559 115.700 -0.300 0.000 2.570 195 S HA 0.515 4.986 4.470 0.001 0.000 0.270 195 S C -0.526 173.896 174.600 -0.296 0.000 1.149 195 S CA -0.845 57.194 58.200 -0.269 0.000 0.837 195 S CB 1.169 64.260 63.200 -0.183 0.000 1.124 195 S HN 0.878 nan 8.310 nan 0.000 0.465 196 N N -0.543 117.993 118.700 -0.274 0.000 2.696 196 N HA -0.179 4.561 4.740 0.001 0.000 0.256 196 N C -1.096 174.205 175.510 -0.347 0.000 1.031 196 N CA 0.904 53.791 53.050 -0.272 0.000 0.730 196 N CB -1.374 36.987 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.112 120.201 120.570 -0.429 0.000 2.865 197 I HA 0.363 4.534 4.170 0.001 0.000 0.302 197 I C -1.056 174.807 176.117 -0.424 0.000 1.140 197 I CA -0.445 60.549 61.300 -0.510 0.000 1.021 197 I CB 2.039 39.565 38.000 -0.790 0.000 1.233 197 I HN 0.114 nan 8.210 nan 0.000 0.427 198 Q N 4.395 123.982 119.800 -0.355 0.000 2.387 198 Q HA 0.473 4.814 4.340 0.001 0.000 0.273 198 Q C -1.105 175.018 176.000 0.206 0.000 1.089 198 Q CA -1.186 54.525 55.803 -0.155 0.000 0.824 198 Q CB 2.064 30.538 28.738 -0.440 0.000 1.367 198 Q HN 0.523 nan 8.270 nan 0.000 0.443 199 K N -0.195 120.360 120.400 0.258 0.000 2.484 199 K HA 0.239 4.559 4.320 0.001 0.000 0.280 199 K C 0.625 177.150 176.600 -0.125 0.000 1.013 199 K CA 0.685 57.052 56.287 0.132 0.000 1.029 199 K CB 0.067 32.694 32.500 0.213 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.222 110.448 108.800 -0.956 0.000 2.199 200 G HA2 -0.252 3.709 3.960 0.001 0.000 0.254 200 G HA3 -0.252 3.709 3.960 0.001 0.000 0.254 200 G C -0.678 173.910 174.900 -0.520 0.000 0.982 200 G CA -0.001 44.400 45.100 -1.165 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.146 122.233 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.279 4.660 0.000 0.000 0.321 201 W C 0.627 177.056 176.519 -0.150 0.000 1.203 201 W CA -0.757 56.478 57.345 -0.184 0.000 1.214 201 W CB 0.420 29.809 29.460 -0.119 0.000 1.169 201 W HN 0.248 nan 8.180 nan 0.000 0.561 202 N N 2.639 121.381 118.700 0.069 0.000 2.513 202 N HA 0.096 4.836 4.740 0.001 0.000 0.268 202 N C -0.005 175.577 175.510 0.121 0.000 1.180 202 N CA -0.375 52.703 53.050 0.046 0.000 0.948 202 N CB 0.415 38.931 38.487 0.048 0.000 1.083 202 N HN 0.125 nan 8.380 nan 0.000 0.455 203 M N 2.054 121.707 119.600 0.087 0.000 2.238 203 M HA 0.017 4.497 4.480 0.001 0.000 0.347 203 M C 1.402 177.778 176.300 0.126 0.000 1.173 203 M CA 0.146 55.495 55.300 0.083 0.000 1.147 203 M CB 0.631 33.278 32.600 0.077 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.819 116.572 115.700 0.088 0.000 2.603 204 S HA 0.076 4.546 4.470 0.001 0.000 0.229 204 S C 0.910 175.574 174.600 0.107 0.000 0.972 204 S CA 0.318 58.577 58.200 0.097 0.000 0.935 204 S CB -0.391 62.834 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.730 109.607 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.001 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.001 0.000 0.164 205 G C -0.634 174.387 174.900 0.201 0.000 1.326 205 G CA -0.589 44.586 45.100 0.126 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.967 115.623 114.554 0.170 0.000 2.916 206 T HA 0.177 4.527 4.350 0.001 0.000 0.303 206 T C -0.671 174.240 174.700 0.352 0.000 1.025 206 T CA 0.187 62.404 62.100 0.196 0.000 1.142 206 T CB 0.517 69.454 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.928 123.252 121.300 0.039 0.000 2.215 207 W HA 0.420 5.080 4.660 0.000 0.000 0.342 207 W C -0.157 176.393 176.519 0.051 0.000 1.237 207 W CA -1.318 56.056 57.345 0.049 0.000 1.283 207 W CB 0.086 29.575 29.460 0.047 0.000 1.131 207 W HN 0.292 nan 8.180 nan 0.000 0.606 208 V N 3.642 123.704 119.914 0.246 0.000 2.585 208 V HA -0.098 4.022 4.120 0.001 0.000 0.296 208 V C 0.214 176.434 176.094 0.210 0.000 1.035 208 V CA -0.294 62.110 62.300 0.174 0.000 1.084 208 V CB -0.270 31.640 31.823 0.145 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.356 123.863 120.400 0.177 0.000 2.472 209 D HA 0.032 4.673 4.640 0.001 0.000 0.237 209 D C 1.213 177.666 176.300 0.255 0.000 1.141 209 D CA 0.081 54.202 54.000 0.202 0.000 0.875 209 D CB 0.429 41.342 40.800 0.188 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.555 123.177 120.500 0.203 0.000 2.134 210 R HA -0.180 4.160 4.340 0.001 0.000 0.248 210 R C -0.905 175.501 176.300 0.177 0.000 1.143 210 R CA 1.577 57.781 56.100 0.174 0.000 0.957 210 R CB -0.784 29.592 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.101 nan 4.420 nan 0.000 0.228 211 P C 0.205 177.493 177.300 -0.020 0.000 1.151 211 P CA 1.235 64.382 63.100 0.077 0.000 0.770 211 P CB 0.055 31.790 31.700 0.058 0.000 0.786 212 F N -1.472 118.546 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 0.001 0.000 0.305 212 F C 1.196 177.126 175.800 0.217 0.000 1.090 212 F CA -0.406 57.686 58.000 0.155 0.000 1.272 212 F CB 0.135 39.225 39.000 0.149 0.000 1.060 212 F HN -0.391 nan 8.300 nan 0.000 0.576 213 R N 2.751 123.426 120.500 0.292 0.000 2.442 213 R HA 0.141 4.481 4.340 0.001 0.000 0.291 213 R C -2.338 174.072 176.300 0.183 0.000 1.069 213 R CA -1.449 54.773 56.100 0.203 0.000 1.022 213 R CB -0.179 30.212 30.300 0.150 0.000 0.976 213 R HN -0.064 nan 8.270 nan 0.000 0.443 214 P HA 0.082 nan 4.420 nan 0.000 0.276 214 P C -0.297 177.052 177.300 0.081 0.000 1.252 214 P CA -0.226 62.955 63.100 0.135 0.000 0.802 214 P CB 1.124 32.825 31.700 0.000 0.000 1.035 215 A N 1.141 124.013 122.820 0.088 0.000 1.968 215 A HA 0.294 4.615 4.320 0.001 0.000 0.217 215 A C 1.188 178.796 177.584 0.040 0.000 1.169 215 A CA 1.540 53.613 52.037 0.060 0.000 0.638 215 A CB -0.800 18.235 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.381 121.460 122.820 0.035 0.000 2.413 216 A HA 0.582 4.903 4.320 0.001 0.000 0.307 216 A C -0.170 177.406 177.584 -0.014 0.000 1.087 216 A CA -0.322 51.724 52.037 0.015 0.000 0.750 216 A CB 0.818 19.832 19.000 0.023 0.000 1.296 216 A HN 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.873 121.774 119.914 -0.023 0.000 2.644 217 V HA 0.141 4.261 4.120 0.001 0.000 0.305 217 V C -0.591 175.468 176.094 -0.059 0.000 1.053 217 V CA 0.716 62.991 62.300 -0.041 0.000 1.186 217 V CB 0.513 32.328 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.994 124.728 119.800 -0.111 0.000 2.341 218 Q HA 0.431 4.771 4.340 0.001 0.000 0.268 218 Q C -0.607 175.362 176.000 -0.052 0.000 1.013 218 Q CA -0.226 55.499 55.803 -0.129 0.000 0.798 218 Q CB 1.896 30.432 28.738 -0.337 0.000 1.253 218 Q HN 0.782 nan 8.270 nan 0.000 0.457 219 S N 3.406 119.099 115.700 -0.011 0.000 2.430 219 S HA 0.493 4.963 4.470 0.001 0.000 0.289 219 S C 0.055 174.683 174.600 0.047 0.000 1.143 219 S CA -0.507 57.732 58.200 0.064 0.000 1.067 219 S CB 0.274 63.415 63.200 -0.099 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.757 125.075 121.223 0.158 0.000 2.298 220 L HA 0.483 4.824 4.340 0.001 0.000 0.284 220 L C -0.400 176.561 176.870 0.151 0.000 1.013 220 L CA -0.975 53.965 54.840 0.166 0.000 0.824 220 L CB 1.326 43.536 42.059 0.251 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.402 122.318 119.914 0.004 0.000 2.555 221 V HA 0.541 4.662 4.120 0.001 0.000 0.286 221 V C 0.829 176.757 176.094 -0.278 0.000 1.044 221 V CA -0.087 62.105 62.300 -0.179 0.000 1.026 221 V CB 1.040 32.764 31.823 -0.164 0.000 0.981 221 V HN 0.905 nan 8.190 nan 0.000 0.480 222 G N 2.485 110.704 108.800 -0.969 0.000 2.630 222 G HA2 0.583 4.543 3.960 0.001 0.000 0.296 222 G HA3 0.583 4.543 3.960 0.001 0.000 0.296 222 G C -1.490 172.816 174.900 -0.990 0.000 1.285 222 G CA -0.461 43.867 45.100 -1.286 0.000 0.958 222 G HN 0.748 nan 8.290 nan 0.000 0.479 223 H N 0.031 118.790 119.070 -0.518 0.000 2.679 223 H HA 0.439 4.996 4.556 0.001 0.000 0.360 223 H C -1.188 174.105 175.328 -0.059 0.000 1.105 223 H CA -0.615 55.288 56.048 -0.240 0.000 1.196 223 H CB 1.739 31.441 29.762 -0.101 0.000 1.636 223 H HN 0.197 nan 8.280 nan 0.000 0.531 224 F N 2.685 122.393 119.950 -0.403 0.000 2.438 224 F HA 0.281 4.809 4.527 0.001 0.000 0.360 224 F C 1.096 176.687 175.800 -0.348 0.000 1.118 224 F CA -0.319 57.544 58.000 -0.229 0.000 1.164 224 F CB 0.518 39.447 39.000 -0.117 0.000 1.131 224 F HN 0.538 nan 8.300 nan 0.000 0.527 225 A N 3.029 125.914 122.820 0.108 0.000 2.566 225 A HA 0.387 4.708 4.320 0.001 0.000 0.245 225 A C 1.385 179.040 177.584 0.119 0.000 1.056 225 A CA 0.572 52.697 52.037 0.146 0.000 0.757 225 A CB -0.790 18.303 19.000 0.156 0.000 0.979 225 A HN 1.605 nan 8.150 nan 0.000 0.508 226 G N 2.284 111.175 108.800 0.151 0.000 2.155 226 G HA2 -0.244 3.717 3.960 0.001 0.000 0.257 226 G HA3 -0.244 3.717 3.960 0.001 0.000 0.257 226 G C 0.315 175.277 174.900 0.103 0.000 0.983 226 G CA 0.832 46.004 45.100 0.119 0.000 0.676 226 G HN 0.991 nan 8.290 nan 0.000 0.528 227 R N -1.116 119.446 120.500 0.103 0.000 2.930 227 R HA 0.539 4.879 4.340 0.001 0.000 0.257 227 R C -0.499 175.904 176.300 0.172 0.000 1.107 227 R CA -0.905 55.246 56.100 0.085 0.000 0.999 227 R CB 0.798 31.123 30.300 0.042 0.000 1.209 227 R HN -0.038 nan 8.270 nan 0.000 0.486 228 D N 0.749 121.245 120.400 0.159 0.000 2.368 228 D HA 0.034 4.675 4.640 0.001 0.000 0.218 228 D C -0.162 176.257 176.300 0.199 0.000 1.112 228 D CA 0.427 54.550 54.000 0.205 0.000 0.834 228 D CB 0.522 41.398 40.800 0.126 0.000 0.953 228 D HN 0.501 nan 8.370 nan 0.000 0.505 229 T N -1.523 113.141 114.554 0.183 0.000 2.928 229 T HA 0.665 5.015 4.350 0.001 0.000 0.284 229 T C 0.369 175.250 174.700 0.302 0.000 1.008 229 T CA -0.670 61.583 62.100 0.255 0.000 1.057 229 T CB 2.139 71.167 68.868 0.267 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.953 116.817 115.700 0.272 0.000 2.704 230 S HA 0.923 5.394 4.470 0.001 0.000 0.296 230 S C -0.992 173.650 174.600 0.070 0.000 1.138 230 S CA -1.061 57.165 58.200 0.043 0.000 0.875 230 S CB 1.388 64.588 63.200 0.002 0.000 1.151 230 S HN 1.151 nan 8.310 nan 0.000 0.500 231 F N -1.780 117.981 119.950 -0.315 0.000 2.715 231 F HA 0.814 5.342 4.527 0.001 0.000 0.318 231 F C -0.873 174.733 175.800 -0.324 0.000 1.141 231 F CA -0.948 56.816 58.000 -0.393 0.000 0.950 231 F CB 1.235 39.810 39.000 -0.708 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.551 119.422 119.070 -0.331 0.000 3.012 232 H HA 0.725 5.281 4.556 0.001 0.000 0.367 232 H C -1.992 173.273 175.328 -0.104 0.000 1.211 232 H CA -1.001 54.892 56.048 -0.259 0.000 1.139 232 H CB 2.231 31.889 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.115 120.484 120.570 0.049 0.000 2.740 233 I HA 0.498 4.668 4.170 0.001 0.000 0.303 233 I C -1.219 175.032 176.117 0.224 0.000 1.044 233 I CA -0.807 60.548 61.300 0.091 0.000 1.064 233 I CB 2.291 40.425 38.000 0.223 0.000 1.249 233 I HN 0.300 nan 8.210 nan 0.000 0.433 234 D N 5.248 125.772 120.400 0.206 0.000 2.303 234 D HA 0.511 5.152 4.640 0.001 0.000 0.236 234 D C -0.487 175.847 176.300 0.056 0.000 1.068 234 D CA 0.074 54.179 54.000 0.176 0.000 0.830 234 D CB 2.041 42.997 40.800 0.260 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.109 123.665 120.570 -0.023 0.000 2.291 235 I HA 0.132 4.302 4.170 0.001 0.000 0.292 235 I C 0.393 176.439 176.117 -0.118 0.000 1.064 235 I CA -0.603 60.638 61.300 -0.099 0.000 1.269 235 I CB 0.330 38.218 38.000 -0.186 0.000 1.418 235 I HN 0.049 nan 8.210 nan 0.000 0.485 236 N N 8.278 126.907 118.700 -0.118 0.000 2.513 236 N HA 0.186 4.926 4.740 0.001 0.000 0.274 236 N C -1.745 173.716 175.510 -0.081 0.000 1.189 236 N CA -1.448 51.541 53.050 -0.102 0.000 0.975 236 N CB 0.931 39.336 38.487 -0.137 0.000 1.157 236 N HN 0.244 nan 8.380 nan 0.000 0.465 237 P HA -0.128 nan 4.420 nan 0.000 0.220 237 P C 0.758 178.075 177.300 0.029 0.000 1.144 237 P CA 1.183 64.284 63.100 0.003 0.000 0.800 237 P CB 0.138 31.847 31.700 0.015 0.000 0.772 238 N N -1.201 117.504 118.700 0.008 0.000 2.515 238 N HA 0.017 4.758 4.740 0.001 0.000 0.185 238 N C 1.347 176.931 175.510 0.122 0.000 1.109 238 N CA 1.188 54.287 53.050 0.082 0.000 0.903 238 N CB -0.941 37.611 38.487 0.107 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.450 239 G N -0.576 108.214 108.800 -0.016 0.000 2.213 239 G HA2 -0.281 3.679 3.960 0.001 0.000 0.226 239 G HA3 -0.281 3.679 3.960 0.001 0.000 0.226 239 G C 0.110 174.824 174.900 -0.311 0.000 0.992 239 G CA 0.283 45.394 45.100 0.019 0.000 0.632 239 G HN 0.864 nan 8.290 nan 0.000 0.511 240 S N 0.080 115.220 115.700 -0.932 0.000 2.579 240 S HA 0.665 5.135 4.470 0.001 0.000 0.275 240 S C 0.131 174.389 174.600 -0.570 0.000 1.345 240 S CA -0.145 57.202 58.200 -1.423 0.000 1.031 240 S CB 1.464 63.668 63.200 -1.660 0.000 0.892 240 S HN 0.696 nan 8.310 nan 0.000 0.529 241 I N 1.821 122.154 120.570 -0.394 0.000 2.418 241 I HA 0.288 4.458 4.170 0.001 0.000 0.287 241 I C -0.311 175.762 176.117 -0.074 0.000 1.008 241 I CA -0.455 60.769 61.300 -0.126 0.000 1.104 241 I CB 2.098 40.098 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.016 119.545 114.554 -0.041 0.000 2.795 242 T HA 0.170 4.521 4.350 0.001 0.000 0.282 242 T C -0.564 174.063 174.700 -0.122 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.102 0.000 1.012 242 T CB 1.160 69.963 68.868 -0.108 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.801 124.889 121.300 -0.354 0.000 2.304 243 W HA 0.233 4.893 4.660 0.001 0.000 0.313 243 W C -1.195 174.996 176.519 -0.547 0.000 1.323 243 W CA -0.883 56.277 57.345 -0.308 0.000 1.223 243 W CB 0.529 29.867 29.460 -0.203 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.668 125.444 121.300 -0.874 0.000 2.407 244 W HA 0.270 4.931 4.660 0.001 0.000 0.370 244 W C 0.901 176.955 176.519 -0.776 0.000 0.928 244 W CA -0.464 56.402 57.345 -0.798 0.000 2.005 244 W CB 0.429 29.260 29.460 -1.049 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.584 108.740 108.800 -1.075 0.000 2.532 245 G HA2 0.592 4.552 3.960 0.001 0.000 0.291 245 G HA3 0.592 4.552 3.960 0.001 0.000 0.291 245 G C -0.091 174.901 174.900 0.154 0.000 1.349 245 G CA -0.394 44.481 45.100 -0.374 0.000 1.038 245 G HN 0.090 nan 8.290 nan 0.000 0.518 246 A N -0.521 122.507 122.820 0.348 0.000 2.327 246 A HA 0.457 4.778 4.320 0.001 0.000 0.255 246 A C 0.428 178.233 177.584 0.368 0.000 1.099 246 A CA -0.502 51.714 52.037 0.299 0.000 0.801 246 A CB 0.018 19.139 19.000 0.201 0.000 1.062 246 A HN 0.573 nan 8.150 nan 0.000 0.496 247 N N -0.001 118.811 118.700 0.187 0.000 2.492 247 N HA 0.284 5.025 4.740 0.001 0.000 0.262 247 N C -0.643 174.855 175.510 -0.019 0.000 1.202 247 N CA 0.536 53.624 53.050 0.063 0.000 0.926 247 N CB 0.240 38.725 38.487 -0.003 0.000 1.078 247 N HN 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.278 121.764 120.570 -0.139 0.000 2.433 248 I HA 0.179 4.350 4.170 0.001 0.000 0.292 248 I C 0.188 176.180 176.117 -0.209 0.000 1.001 248 I CA -1.130 60.051 61.300 -0.199 0.000 1.119 248 I CB 1.576 39.398 38.000 -0.298 0.000 1.289 248 I HN 0.484 nan 8.210 nan 0.000 0.438 249 D N 5.201 125.498 120.400 -0.172 0.000 2.447 249 D HA 0.095 4.735 4.640 0.001 0.000 0.265 249 D C 1.073 177.279 176.300 -0.156 0.000 1.250 249 D CA -0.644 53.265 54.000 -0.152 0.000 1.046 249 D CB 0.608 41.337 40.800 -0.119 0.000 1.095 249 D HN 0.618 nan 8.370 nan 0.000 0.555 250 K N -1.017 119.305 120.400 -0.131 0.000 2.089 250 K HA -0.139 4.181 4.320 0.001 0.000 0.210 250 K C 0.344 176.877 176.600 -0.112 0.000 1.048 250 K CA 1.106 57.323 56.287 -0.117 0.000 0.926 250 K CB -1.169 31.274 32.500 -0.093 0.000 0.714 250 K HN 0.361 nan 8.250 nan 0.000 0.448 251 T N 4.118 118.608 114.554 -0.108 0.000 2.817 251 T HA 0.147 4.498 4.350 0.001 0.000 0.295 251 T C -2.423 172.206 174.700 -0.120 0.000 0.958 251 T CA -1.143 60.897 62.100 -0.100 0.000 1.157 251 T CB 0.956 69.770 68.868 -0.090 0.000 0.898 251 T HN 0.180 nan 8.240 nan 0.000 0.536 252 P HA 0.409 nan 4.420 nan 0.000 0.279 252 P C -0.587 176.658 177.300 -0.091 0.000 1.239 252 P CA -0.460 62.578 63.100 -0.102 0.000 0.789 252 P CB 0.544 32.202 31.700 -0.070 0.000 0.933 253 I N 1.209 121.721 120.570 -0.096 0.000 2.436 253 I HA 0.497 4.667 4.170 0.001 0.000 0.289 253 I C 0.350 176.524 176.117 0.095 0.000 1.010 253 I CA -1.286 59.978 61.300 -0.061 0.000 1.098 253 I CB 1.859 39.687 38.000 -0.287 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.203 127.100 122.820 0.129 0.000 2.520 254 A HA 0.443 4.763 4.320 0.001 0.000 0.245 254 A C 0.402 178.132 177.584 0.243 0.000 1.072 254 A CA 0.085 52.219 52.037 0.162 0.000 0.761 254 A CB -0.217 18.868 19.000 0.141 0.000 1.004 254 A HN 0.761 nan 8.150 nan 0.000 0.499 255 T N 1.778 116.436 114.554 0.173 0.000 2.786 255 T HA 0.782 5.132 4.350 0.001 0.000 0.283 255 T C -0.260 174.548 174.700 0.180 0.000 0.992 255 T CA -0.973 61.213 62.100 0.142 0.000 0.954 255 T CB 1.261 70.086 68.868 -0.072 0.000 0.934 255 T HN 0.681 nan 8.240 nan 0.000 0.440 256 R N 1.258 121.872 120.500 0.191 0.000 2.855 256 R HA 0.934 5.275 4.340 0.001 0.000 0.266 256 R C -0.010 176.401 176.300 0.186 0.000 1.034 256 R CA -0.564 55.605 56.100 0.114 0.000 0.944 256 R CB 1.734 32.082 30.300 0.079 0.000 1.219 256 R HN 1.313 nan 8.270 nan 0.000 0.474 257 G N 0.924 109.780 108.800 0.093 0.000 2.375 257 G HA2 -0.085 3.876 3.960 0.001 0.000 0.663 257 G HA3 -0.085 3.876 3.960 0.001 0.000 0.663 257 G C -1.715 173.176 174.900 -0.015 0.000 1.391 257 G CA -1.033 44.124 45.100 0.094 0.000 0.949 257 G HN 0.376 nan 8.290 nan 0.000 0.646 258 N N -0.279 118.380 118.700 -0.068 0.000 2.400 258 N HA 0.757 5.497 4.740 0.001 0.000 0.288 258 N C 0.296 175.738 175.510 -0.114 0.000 1.024 258 N CA 0.470 53.438 53.050 -0.137 0.000 0.894 258 N CB 2.016 40.445 38.487 -0.097 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.193 108.509 108.800 -0.163 0.000 2.617 259 G HA2 0.563 4.523 3.960 0.001 0.000 0.306 259 G HA3 0.563 4.523 3.960 0.001 0.000 0.306 259 G C -1.035 173.823 174.900 -0.070 0.000 1.360 259 G CA -0.393 44.656 45.100 -0.085 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.074 115.587 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 0.001 0.000 0.301 260 S C -1.109 173.455 174.600 -0.059 0.000 1.083 260 S CA -0.546 57.580 58.200 -0.123 0.000 1.025 260 S CB 1.329 64.408 63.200 -0.202 0.000 1.056 260 S HN 0.866 nan 8.310 nan 0.000 0.494 261 Y N -0.827 119.336 120.300 -0.229 0.000 2.609 261 Y HA 0.798 5.349 4.550 0.001 0.000 0.336 261 Y C -2.048 173.716 175.900 -0.226 0.000 1.129 261 Y CA -1.726 56.237 58.100 -0.228 0.000 1.040 261 Y CB 0.490 38.907 38.460 -0.072 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.478 122.530 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 0.001 0.000 0.337 262 F C 0.983 176.896 175.800 0.188 0.000 1.105 262 F CA -1.081 56.965 58.000 0.075 0.000 1.049 262 F CB 1.459 40.487 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.218 121.969 120.570 0.302 0.000 2.277 263 I HA -0.119 4.051 4.170 0.001 0.000 0.243 263 I C 1.089 177.304 176.117 0.163 0.000 1.094 263 I CA 0.979 62.423 61.300 0.241 0.000 1.393 263 I CB -0.120 37.958 38.000 0.130 0.000 1.078 263 I HN 0.482 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.465 120.400 0.109 0.000 2.780 264 K HA 0.000 4.320 4.320 0.001 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 -0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543