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 2bsd_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFXX XXXXXXXGSN 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 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.125 62.100 0.041 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 I N 2.088 122.662 120.570 0.006 0.000 2.382 3 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 3 I C 0.083 176.172 176.117 -0.047 0.000 1.002 3 I CA -0.900 60.398 61.300 -0.004 0.000 1.135 3 I CB 1.788 39.741 38.000 -0.077 0.000 1.288 3 I HN 0.431 nan 8.210 nan 0.000 0.448 4 K N 5.652 126.056 120.400 0.007 0.000 2.234 4 K HA 0.375 4.695 4.320 -0.000 0.000 0.277 4 K C -0.847 175.656 176.600 -0.161 0.000 1.038 4 K CA -0.452 55.770 56.287 -0.108 0.000 0.888 4 K CB 1.118 33.618 32.500 -0.001 0.000 1.091 4 K HN 0.531 nan 8.250 nan 0.000 0.467 5 N N 2.332 120.820 118.700 -0.353 0.000 2.419 5 N HA 0.299 5.039 4.740 -0.000 0.000 0.277 5 N C -0.235 175.151 175.510 -0.206 0.000 1.006 5 N CA -0.306 52.628 53.050 -0.193 0.000 0.923 5 N CB 0.835 39.025 38.487 -0.496 0.000 1.140 5 N HN 0.384 nan 8.380 nan 0.000 0.488 6 F N -0.414 119.842 119.950 0.510 0.000 2.495 6 F HA 0.145 4.672 4.527 -0.000 0.000 0.271 6 F C 1.421 177.346 175.800 0.208 0.000 0.889 6 F CA -0.099 58.087 58.000 0.309 0.000 1.129 6 F CB 0.013 39.227 39.000 0.357 0.000 1.169 6 F HN 0.237 nan 8.300 nan 0.000 0.781 7 T N 2.619 117.393 114.554 0.367 0.000 4.647 7 T HA 0.202 4.552 4.350 -0.000 0.000 0.224 7 T C -0.903 173.550 174.700 -0.412 0.000 0.928 7 T CA 0.649 62.748 62.100 -0.002 0.000 0.969 7 T CB -1.669 67.206 68.868 0.012 0.000 1.425 7 T HN -0.089 nan 8.240 nan 0.000 1.045 8 F N 0.401 120.351 119.950 -0.001 0.000 2.613 8 F HA 0.755 5.282 4.527 -0.000 0.000 0.310 8 F C -0.235 175.500 175.800 -0.109 0.000 1.085 8 F CA -1.333 56.650 58.000 -0.028 0.000 0.945 8 F CB 2.072 41.052 39.000 -0.033 0.000 1.298 8 F HN 0.206 nan 8.300 nan 0.000 0.455 20 S N 0.495 116.210 115.700 0.024 0.000 2.383 20 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 20 S C 2.355 176.923 174.600 -0.053 0.000 1.026 20 S CA 1.558 59.749 58.200 -0.016 0.000 0.981 20 S CB -0.161 63.051 63.200 0.021 0.000 0.818 20 S HN 0.825 nan 8.310 nan 0.000 0.472 21 N N 2.461 121.150 118.700 -0.017 0.000 2.331 21 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 21 N C 0.816 176.301 175.510 -0.042 0.000 1.019 21 N CA 1.254 54.297 53.050 -0.013 0.000 0.881 21 N CB -0.916 37.585 38.487 0.023 0.000 0.972 21 N HN 0.522 nan 8.380 nan 0.000 0.435 22 N N 1.013 119.678 118.700 -0.058 0.000 2.142 22 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 22 N C 0.904 176.309 175.510 -0.176 0.000 1.023 22 N CA 1.284 54.283 53.050 -0.085 0.000 0.852 22 N CB -0.101 38.348 38.487 -0.064 0.000 0.998 22 N HN 0.129 nan 8.380 nan 0.000 0.424 23 D N 0.318 120.571 120.400 -0.246 0.000 2.144 23 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 23 D C 2.195 178.119 176.300 -0.627 0.000 0.984 23 D CA 1.059 54.740 54.000 -0.533 0.000 0.834 23 D CB -0.752 39.766 40.800 -0.469 0.000 0.955 23 D HN 0.373 nan 8.370 nan 0.000 0.465 24 G N 1.166 109.798 108.800 -0.279 0.000 2.491 24 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 24 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 24 G C 1.630 176.470 174.900 -0.100 0.000 1.180 24 G CA 0.884 45.910 45.100 -0.123 0.000 0.774 24 G HN 0.279 nan 8.290 nan 0.000 0.562 25 K N -0.292 120.050 120.400 -0.095 0.000 2.057 25 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 25 K C 2.396 178.943 176.600 -0.087 0.000 1.050 25 K CA 0.953 57.199 56.287 -0.067 0.000 0.935 25 K CB -0.336 32.146 32.500 -0.030 0.000 0.715 25 K HN 0.280 nan 8.250 nan 0.000 0.439 26 L N 0.700 121.829 121.223 -0.155 0.000 2.013 26 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 26 L C 2.035 178.893 176.870 -0.020 0.000 1.073 26 L CA 1.879 56.636 54.840 -0.138 0.000 0.753 26 L CB -0.719 41.193 42.059 -0.245 0.000 0.890 26 L HN 0.116 nan 8.230 nan 0.000 0.432 27 Y N -0.538 119.738 120.300 -0.039 0.000 2.181 27 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 27 Y C 2.619 178.487 175.900 -0.054 0.000 1.146 27 Y CA 1.394 59.467 58.100 -0.044 0.000 1.164 27 Y CB -1.031 37.406 38.460 -0.040 0.000 0.982 27 Y HN 0.223 nan 8.280 nan 0.000 0.515 28 M N -1.027 118.616 119.600 0.072 0.000 2.108 28 M HA -0.287 4.193 4.480 -0.000 0.000 0.261 28 M C 2.124 178.410 176.300 -0.024 0.000 1.066 28 M CA 1.919 57.203 55.300 -0.025 0.000 1.107 28 M CB -0.461 32.060 32.600 -0.131 0.000 1.356 28 M HN 0.240 nan 8.290 nan 0.000 0.406 29 M N -0.448 119.144 119.600 -0.014 0.000 2.254 29 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 29 M C 1.982 178.286 176.300 0.005 0.000 1.066 29 M CA 1.133 56.426 55.300 -0.012 0.000 1.123 29 M CB -0.244 32.347 32.600 -0.014 0.000 1.388 29 M HN 0.260 nan 8.290 nan 0.000 0.425 30 L N -1.016 120.226 121.223 0.031 0.000 2.017 30 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 30 L C 2.531 179.408 176.870 0.011 0.000 1.073 30 L CA 1.407 56.267 54.840 0.032 0.000 0.745 30 L CB -0.774 41.326 42.059 0.068 0.000 0.894 30 L HN 0.278 nan 8.230 nan 0.000 0.432 31 T N -1.106 113.453 114.554 0.009 0.000 3.081 31 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 31 T C 1.029 175.720 174.700 -0.015 0.000 1.113 31 T CA 0.679 62.774 62.100 -0.009 0.000 1.082 31 T CB -0.158 68.701 68.868 -0.015 0.000 0.939 31 T HN 0.600 nan 8.240 nan 0.000 0.506 32 G N 2.865 111.655 108.800 -0.017 0.000 2.324 32 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 32 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 32 G C -0.106 174.775 174.900 -0.032 0.000 1.079 32 G CA 0.519 45.605 45.100 -0.023 0.000 1.026 32 G HN 0.771 nan 8.290 nan 0.000 0.506 33 M N -0.746 118.825 119.600 -0.050 0.000 2.528 33 M HA 0.811 5.291 4.480 -0.000 0.000 0.321 33 M C -0.132 176.097 176.300 -0.117 0.000 1.153 33 M CA -0.899 54.362 55.300 -0.065 0.000 0.951 33 M CB 1.881 34.445 32.600 -0.060 0.000 1.705 33 M HN 0.156 nan 8.290 nan 0.000 0.451 34 D N 1.161 121.500 120.400 -0.102 0.000 2.595 34 D HA 0.235 4.875 4.640 -0.000 0.000 0.268 34 D C 0.055 176.255 176.300 -0.166 0.000 1.181 34 D CA -0.302 53.604 54.000 -0.155 0.000 1.085 34 D CB 0.168 40.949 40.800 -0.031 0.000 1.186 34 D HN 0.670 nan 8.370 nan 0.000 0.621 35 Y N -1.116 119.211 120.300 0.044 0.000 2.583 35 Y HA 0.186 4.736 4.550 0.000 0.000 0.293 35 Y C 1.760 177.697 175.900 0.062 0.000 1.157 35 Y CA 0.372 58.505 58.100 0.055 0.000 1.315 35 Y CB 0.044 38.536 38.460 0.053 0.000 1.021 35 Y HN 0.105 nan 8.280 nan 0.000 0.536 36 R N -0.897 119.700 120.500 0.161 0.000 2.388 36 R HA 0.144 4.484 4.340 -0.000 0.000 0.247 36 R C 0.421 176.775 176.300 0.089 0.000 0.931 36 R CA 0.199 56.372 56.100 0.123 0.000 1.082 36 R CB 0.435 30.794 30.300 0.098 0.000 1.135 36 R HN -0.002 nan 8.270 nan 0.000 0.525 37 T N -0.194 114.404 114.554 0.074 0.000 2.804 37 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 37 T C -1.396 173.336 174.700 0.052 0.000 1.099 37 T CA -0.765 61.367 62.100 0.054 0.000 1.011 37 T CB 1.295 70.178 68.868 0.026 0.000 1.291 37 T HN 0.079 nan 8.240 nan 0.000 0.523 38 I N -0.375 120.215 120.570 0.034 0.000 3.145 38 I HA 0.742 4.912 4.170 -0.000 0.000 0.313 38 I C -1.198 174.898 176.117 -0.034 0.000 1.122 38 I CA -1.277 60.025 61.300 0.004 0.000 0.987 38 I CB 1.905 39.906 38.000 0.001 0.000 1.236 38 I HN 0.545 nan 8.210 nan 0.000 0.453 39 R N 2.719 123.175 120.500 -0.074 0.000 2.532 39 R HA 0.627 4.967 4.340 -0.000 0.000 0.295 39 R C -0.598 175.602 176.300 -0.167 0.000 0.968 39 R CA -0.685 55.358 56.100 -0.095 0.000 0.916 39 R CB 1.891 32.147 30.300 -0.074 0.000 1.124 39 R HN 0.736 nan 8.270 nan 0.000 0.463 40 R N 2.129 122.525 120.500 -0.172 0.000 2.535 40 R HA 0.312 4.652 4.340 -0.000 0.000 0.274 40 R C -1.591 174.551 176.300 -0.265 0.000 1.090 40 R CA -0.669 55.288 56.100 -0.238 0.000 0.930 40 R CB 1.772 31.964 30.300 -0.179 0.000 1.223 40 R HN 0.514 nan 8.270 nan 0.000 0.441 41 K N 2.578 122.752 120.400 -0.376 0.000 2.541 41 K HA 0.298 4.618 4.320 -0.000 0.000 0.250 41 K C -1.593 174.624 176.600 -0.639 0.000 0.950 41 K CA -0.510 55.418 56.287 -0.599 0.000 0.805 41 K CB 1.386 33.297 32.500 -0.983 0.000 1.166 41 K HN 0.396 nan 8.250 nan 0.000 0.430 42 D N 4.640 124.793 120.400 -0.411 0.000 2.402 42 D HA 0.083 4.723 4.640 -0.000 0.000 0.235 42 D C 0.217 176.365 176.300 -0.252 0.000 1.226 42 D CA -0.032 53.837 54.000 -0.217 0.000 0.918 42 D CB 0.174 40.944 40.800 -0.050 0.000 1.043 42 D HN 0.605 nan 8.370 nan 0.000 0.506 43 W N 1.530 122.843 121.300 0.022 0.000 2.467 43 W HA -0.037 4.624 4.660 0.000 0.000 0.275 43 W C 1.102 177.635 176.519 0.023 0.000 1.239 43 W CA 0.088 57.442 57.345 0.016 0.000 1.266 43 W CB 0.341 29.809 29.460 0.014 0.000 1.112 43 W HN 0.123 nan 8.180 nan 0.000 0.576 44 S N -0.748 115.081 115.700 0.215 0.000 2.570 44 S HA 0.422 4.892 4.470 -0.000 0.000 0.286 44 S C -0.294 174.361 174.600 0.091 0.000 1.099 44 S CA -0.753 57.530 58.200 0.138 0.000 0.913 44 S CB 1.521 64.805 63.200 0.140 0.000 1.085 44 S HN -0.198 nan 8.310 nan 0.000 0.480 45 S N 3.226 118.962 115.700 0.060 0.000 2.533 45 S HA 0.310 4.780 4.470 -0.000 0.000 0.282 45 S C -2.403 172.210 174.600 0.022 0.000 1.304 45 S CA -0.748 57.472 58.200 0.033 0.000 1.063 45 S CB 0.262 63.472 63.200 0.016 0.000 0.881 45 S HN 0.371 nan 8.310 nan 0.000 0.493 46 P HA 0.187 nan 4.420 nan 0.000 0.268 46 P C -1.024 176.214 177.300 -0.103 0.000 1.205 46 P CA -0.037 63.004 63.100 -0.099 0.000 0.771 46 P CB 0.362 31.936 31.700 -0.209 0.000 0.858 47 L N 3.636 124.791 121.223 -0.114 0.000 2.322 47 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 47 L C 0.282 177.093 176.870 -0.099 0.000 1.014 47 L CA -0.648 54.145 54.840 -0.079 0.000 0.815 47 L CB 1.197 43.232 42.059 -0.041 0.000 1.247 47 L HN 0.274 nan 8.230 nan 0.000 0.421 48 N N 1.460 120.114 118.700 -0.077 0.000 2.425 48 N HA 0.295 5.035 4.740 -0.000 0.000 0.268 48 N C -0.569 174.914 175.510 -0.045 0.000 0.991 48 N CA -0.212 52.796 53.050 -0.070 0.000 0.931 48 N CB 2.181 40.628 38.487 -0.065 0.000 1.130 48 N HN 0.492 nan 8.380 nan 0.000 0.493 49 T N 0.554 115.085 114.554 -0.038 0.000 2.906 49 T HA 0.580 4.930 4.350 -0.000 0.000 0.302 49 T C 0.444 175.131 174.700 -0.020 0.000 1.002 49 T CA 0.250 62.336 62.100 -0.024 0.000 0.988 49 T CB 0.517 69.375 68.868 -0.017 0.000 0.972 49 T HN 0.720 nan 8.240 nan 0.000 0.447 50 A N 4.768 127.577 122.820 -0.018 0.000 5.578 50 A HA -0.192 4.128 4.320 -0.000 0.000 0.312 50 A C 0.605 178.178 177.584 -0.018 0.000 1.861 50 A CA 1.312 53.340 52.037 -0.015 0.000 0.719 50 A CB -1.701 17.293 19.000 -0.010 0.000 1.323 50 A HN 1.097 nan 8.150 nan 0.000 0.387 51 L N 1.594 122.809 121.223 -0.013 0.000 2.583 51 L HA 0.279 4.619 4.340 -0.000 0.000 0.239 51 L C 0.045 176.908 176.870 -0.011 0.000 1.347 51 L CA -0.050 54.783 54.840 -0.013 0.000 1.246 51 L CB -1.009 41.047 42.059 -0.006 0.000 1.496 51 L HN 0.470 nan 8.230 nan 0.000 0.413 52 N N 0.091 118.778 118.700 -0.022 0.000 2.331 52 N HA 0.451 5.191 4.740 -0.000 0.000 0.280 52 N C -1.211 174.264 175.510 -0.058 0.000 1.155 52 N CA -0.418 52.617 53.050 -0.023 0.000 0.822 52 N CB 3.240 41.718 38.487 -0.015 0.000 1.619 52 N HN -0.188 nan 8.380 nan 0.000 0.476 53 V N 0.940 120.806 119.914 -0.079 0.000 2.409 53 V HA 0.373 4.492 4.120 -0.000 0.000 0.291 53 V C 0.012 175.980 176.094 -0.210 0.000 1.020 53 V CA -0.731 61.450 62.300 -0.199 0.000 0.848 53 V CB 1.790 33.423 31.823 -0.317 0.000 0.990 53 V HN 0.585 nan 8.190 nan 0.000 0.430 54 Q N 3.208 122.882 119.800 -0.210 0.000 2.340 54 Q HA 0.425 4.765 4.340 -0.000 0.000 0.259 54 Q C -1.637 174.248 176.000 -0.191 0.000 0.964 54 Q CA -0.663 55.070 55.803 -0.116 0.000 0.900 54 Q CB 1.044 29.762 28.738 -0.034 0.000 1.228 54 Q HN 0.745 nan 8.270 nan 0.000 0.449 55 Y N 2.654 123.003 120.300 0.082 0.000 2.486 55 Y HA 0.033 4.583 4.550 -0.000 0.000 0.348 55 Y C 1.645 177.593 175.900 0.080 0.000 1.000 55 Y CA 0.053 58.208 58.100 0.091 0.000 1.253 55 Y CB 1.027 39.561 38.460 0.123 0.000 1.140 55 Y HN 0.707 nan 8.280 nan 0.000 0.526 56 T N -1.332 113.323 114.554 0.169 0.000 2.770 56 T HA -0.046 4.304 4.350 -0.000 0.000 0.258 56 T C 0.577 175.372 174.700 0.158 0.000 1.039 56 T CA 0.828 63.006 62.100 0.130 0.000 1.143 56 T CB 0.020 68.942 68.868 0.090 0.000 0.866 56 T HN 0.396 nan 8.240 nan 0.000 0.428 57 N N 0.982 119.795 118.700 0.189 0.000 2.701 57 N HA 0.291 5.031 4.740 -0.000 0.000 0.258 57 N C -2.056 173.613 175.510 0.265 0.000 1.262 57 N CA -0.206 52.980 53.050 0.225 0.000 0.780 57 N CB 1.458 40.082 38.487 0.228 0.000 1.380 57 N HN 0.168 nan 8.380 nan 0.000 0.548 58 T N 1.200 115.869 114.554 0.193 0.000 2.840 58 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 58 T C -0.513 174.159 174.700 -0.046 0.000 0.991 58 T CA -0.306 61.826 62.100 0.053 0.000 0.964 58 T CB 0.985 69.863 68.868 0.016 0.000 0.954 58 T HN 0.201 nan 8.240 nan 0.000 0.438 59 S N 3.195 118.856 115.700 -0.065 0.000 2.525 59 S HA 0.636 5.106 4.470 -0.000 0.000 0.278 59 S C -0.192 174.112 174.600 -0.493 0.000 1.234 59 S CA -0.593 57.468 58.200 -0.232 0.000 1.058 59 S CB 0.340 63.644 63.200 0.173 0.000 0.983 59 S HN 0.514 nan 8.310 nan 0.000 0.495 60 I N 2.937 122.985 120.570 -0.870 0.000 2.647 60 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 60 I C -0.929 174.676 176.117 -0.852 0.000 1.078 60 I CA -0.606 60.139 61.300 -0.925 0.000 1.048 60 I CB 1.838 39.087 38.000 -1.251 0.000 1.239 60 I HN 0.453 nan 8.210 nan 0.000 0.421 61 I N 5.023 125.348 120.570 -0.408 0.000 2.362 61 I HA 0.654 4.824 4.170 -0.000 0.000 0.289 61 I C -0.218 175.861 176.117 -0.064 0.000 0.994 61 I CA -0.377 60.824 61.300 -0.165 0.000 1.158 61 I CB 1.707 39.689 38.000 -0.030 0.000 1.315 61 I HN 0.590 nan 8.210 nan 0.000 0.451 62 A N 4.163 127.041 122.820 0.097 0.000 2.381 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.299 62 A C 0.520 178.240 177.584 0.227 0.000 1.049 62 A CA -0.109 52.045 52.037 0.195 0.000 0.715 62 A CB 1.307 20.511 19.000 0.339 0.000 1.222 62 A HN 1.095 nan 8.150 nan 0.000 0.428 63 G N 1.197 110.107 108.800 0.183 0.000 2.283 63 G HA2 0.139 4.099 3.960 -0.000 0.000 0.280 63 G HA3 0.139 4.099 3.960 -0.000 0.000 0.280 63 G C 1.643 176.603 174.900 0.099 0.000 1.029 63 G CA 1.355 46.574 45.100 0.199 0.000 0.840 63 G HN 2.852 nan 8.290 nan 0.000 0.505 64 G N -1.800 107.035 108.800 0.059 0.000 2.168 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 64 G C 0.460 175.450 174.900 0.151 0.000 0.977 64 G CA 0.910 46.074 45.100 0.106 0.000 0.659 64 G HN 1.045 nan 8.290 nan 0.000 0.533 65 R N -0.448 120.110 120.500 0.096 0.000 2.294 65 R HA 0.491 4.831 4.340 -0.000 0.000 0.319 65 R C -0.567 175.848 176.300 0.191 0.000 0.984 65 R CA -1.124 54.960 56.100 -0.026 0.000 0.861 65 R CB 0.873 30.976 30.300 -0.328 0.000 1.104 65 R HN 0.320 nan 8.270 nan 0.000 0.451 66 Y N 4.617 124.973 120.300 0.094 0.000 2.313 66 Y HA 0.452 5.002 4.550 0.000 0.000 0.332 66 Y C -0.800 175.401 175.900 0.502 0.000 1.071 66 Y CA -0.671 57.511 58.100 0.137 0.000 1.169 66 Y CB 0.579 39.054 38.460 0.026 0.000 1.192 66 Y HN 0.565 nan 8.280 nan 0.000 0.487 67 F N 1.682 121.499 119.950 -0.223 0.000 2.662 67 F HA 0.698 5.225 4.527 -0.000 0.000 0.312 67 F C -1.639 173.963 175.800 -0.330 0.000 1.113 67 F CA -1.355 56.618 58.000 -0.045 0.000 0.951 67 F CB 1.478 40.540 39.000 0.104 0.000 1.344 67 F HN 0.348 nan 8.300 nan 0.000 0.462 68 E N 1.914 122.201 120.200 0.145 0.000 2.210 68 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 68 E C -1.464 175.225 176.600 0.150 0.000 0.883 68 E CA -0.839 55.600 56.400 0.066 0.000 0.761 68 E CB 2.761 32.591 29.700 0.215 0.000 1.156 68 E HN 0.568 nan 8.360 nan 0.000 0.412 69 L N 4.553 125.828 121.223 0.087 0.000 2.268 69 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 69 L C -0.611 176.350 176.870 0.152 0.000 1.064 69 L CA -0.327 54.587 54.840 0.122 0.000 0.824 69 L CB 0.023 42.123 42.059 0.069 0.000 1.202 69 L HN 0.368 nan 8.230 nan 0.000 0.433 70 L N 4.408 125.716 121.223 0.141 0.000 2.324 70 L HA 0.355 4.695 4.340 -0.000 0.000 0.274 70 L C 0.046 176.985 176.870 0.116 0.000 1.012 70 L CA -0.578 54.341 54.840 0.131 0.000 0.859 70 L CB 0.837 42.966 42.059 0.117 0.000 1.224 70 L HN 0.665 nan 8.230 nan 0.000 0.429 71 N N 1.724 120.498 118.700 0.124 0.000 2.696 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 71 N C -0.353 175.224 175.510 0.112 0.000 1.031 71 N CA 0.435 53.547 53.050 0.103 0.000 0.730 71 N CB -0.475 38.056 38.487 0.072 0.000 0.894 71 N HN 0.584 nan 8.380 nan 0.000 0.544 72 E N 0.740 121.039 120.200 0.165 0.000 2.113 72 E HA 0.333 4.683 4.350 -0.000 0.000 0.273 72 E C -0.907 175.820 176.600 0.212 0.000 0.924 72 E CA -0.365 56.141 56.400 0.177 0.000 0.764 72 E CB 1.037 30.854 29.700 0.194 0.000 1.104 72 E HN 0.134 nan 8.360 nan 0.000 0.406 73 T N 3.817 118.455 114.554 0.139 0.000 2.795 73 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 73 T C -0.703 174.072 174.700 0.124 0.000 0.980 73 T CA -0.628 61.536 62.100 0.107 0.000 1.012 73 T CB 0.974 69.876 68.868 0.056 0.000 0.936 73 T HN 0.262 nan 8.240 nan 0.000 0.457 74 V N 2.681 122.674 119.914 0.132 0.000 2.384 74 V HA 0.659 4.779 4.120 -0.000 0.000 0.287 74 V C 0.523 176.657 176.094 0.066 0.000 1.020 74 V CA -1.300 61.074 62.300 0.123 0.000 0.850 74 V CB 1.145 33.080 31.823 0.187 0.000 0.987 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.232 129.084 122.820 0.052 0.000 2.477 75 A HA 0.682 5.002 4.320 -0.000 0.000 0.246 75 A C -0.345 177.258 177.584 0.031 0.000 1.078 75 A CA -0.014 52.042 52.037 0.032 0.000 0.770 75 A CB 0.093 19.110 19.000 0.028 0.000 1.011 75 A HN 0.819 nan 8.150 nan 0.000 0.494 76 L N 1.559 122.792 121.223 0.017 0.000 2.319 76 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 76 L C 0.358 177.235 176.870 0.012 0.000 1.011 76 L CA -0.918 53.930 54.840 0.013 0.000 0.818 76 L CB 1.954 44.011 42.059 -0.003 0.000 1.316 76 L HN 0.881 nan 8.230 nan 0.000 0.432 77 K N 0.663 121.072 120.400 0.015 0.000 2.156 77 K HA 0.575 4.895 4.320 -0.000 0.000 0.271 77 K C -0.000 176.604 176.600 0.007 0.000 0.995 77 K CA -0.509 55.787 56.287 0.014 0.000 0.890 77 K CB 1.650 34.163 32.500 0.022 0.000 1.073 77 K HN 0.647 nan 8.250 nan 0.000 0.454 78 G N 1.962 110.765 108.800 0.005 0.000 2.491 78 G HA2 0.095 4.055 3.960 -0.000 0.000 0.242 78 G HA3 0.095 4.055 3.960 -0.000 0.000 0.242 78 G C -0.388 174.514 174.900 0.003 0.000 1.266 78 G CA -0.158 44.943 45.100 0.001 0.000 0.844 78 G HN 0.976 nan 8.290 nan 0.000 0.571 79 D N -0.911 119.488 120.400 -0.002 0.000 2.723 79 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 79 D C 0.474 176.776 176.300 0.004 0.000 1.138 79 D CA 1.625 55.625 54.000 -0.000 0.000 0.676 79 D CB -1.224 39.578 40.800 0.002 0.000 1.069 79 D HN 0.802 nan 8.370 nan 0.000 0.430 80 S N -2.869 112.831 115.700 0.000 0.000 2.615 80 S HA 0.564 5.034 4.470 -0.000 0.000 0.269 80 S C -0.508 174.085 174.600 -0.012 0.000 1.161 80 S CA -0.981 57.224 58.200 0.009 0.000 0.817 80 S CB 2.539 65.756 63.200 0.028 0.000 1.131 80 S HN -0.059 nan 8.310 nan 0.000 0.467 81 V N 2.652 122.563 119.914 -0.006 0.000 2.408 81 V HA 0.340 4.460 4.120 -0.000 0.000 0.267 81 V C -0.161 175.882 176.094 -0.085 0.000 1.047 81 V CA -0.531 61.712 62.300 -0.095 0.000 0.937 81 V CB 0.276 32.034 31.823 -0.108 0.000 0.999 81 V HN 0.776 nan 8.190 nan 0.000 0.472 82 N N 4.270 122.887 118.700 -0.140 0.000 2.419 82 N HA 0.327 5.067 4.740 -0.000 0.000 0.264 82 N C -1.153 174.246 175.510 -0.185 0.000 1.031 82 N CA -0.295 52.722 53.050 -0.056 0.000 0.951 82 N CB 1.494 39.963 38.487 -0.030 0.000 1.101 82 N HN 0.554 nan 8.380 nan 0.000 0.488 83 Y N 2.398 122.710 120.300 0.019 0.000 2.454 83 Y HA 0.273 4.823 4.550 0.000 0.000 0.345 83 Y C 0.509 176.395 175.900 -0.024 0.000 0.970 83 Y CA -0.778 57.306 58.100 -0.028 0.000 1.204 83 Y CB 0.673 39.171 38.460 0.063 0.000 1.122 83 Y HN 0.270 nan 8.280 nan 0.000 0.514 84 I N 4.566 125.049 120.570 -0.145 0.000 2.396 84 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 84 I C -0.072 175.812 176.117 -0.388 0.000 1.056 84 I CA -0.595 60.566 61.300 -0.232 0.000 1.365 84 I CB -0.150 37.581 38.000 -0.448 0.000 1.407 84 I HN 0.579 nan 8.210 nan 0.000 0.509 85 H N 3.527 122.570 119.070 -0.044 0.000 2.569 85 H HA 0.716 5.272 4.556 -0.000 0.000 0.357 85 H C -0.072 175.441 175.328 0.308 0.000 1.153 85 H CA -0.629 55.495 56.048 0.127 0.000 1.193 85 H CB 1.797 31.623 29.762 0.106 0.000 1.602 85 H HN 0.727 nan 8.280 nan 0.000 0.523 86 A N 2.743 125.881 122.820 0.530 0.000 2.290 86 A HA 0.430 4.750 4.320 -0.000 0.000 0.310 86 A C -0.532 177.193 177.584 0.236 0.000 1.202 86 A CA -0.824 51.434 52.037 0.368 0.000 0.837 86 A CB 0.270 19.506 19.000 0.394 0.000 1.139 86 A HN 0.779 nan 8.150 nan 0.000 0.509 87 N N 2.038 120.804 118.700 0.110 0.000 2.443 87 N HA 0.457 5.197 4.740 -0.000 0.000 0.269 87 N C -1.575 173.934 175.510 -0.001 0.000 0.985 87 N CA -0.182 52.908 53.050 0.067 0.000 0.921 87 N CB 1.818 40.331 38.487 0.043 0.000 1.195 87 N HN 0.447 nan 8.380 nan 0.000 0.492 88 I N 1.424 122.018 120.570 0.040 0.000 2.355 88 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 88 I C -0.140 176.006 176.117 0.048 0.000 0.999 88 I CA -0.340 60.985 61.300 0.042 0.000 1.163 88 I CB 1.175 39.268 38.000 0.156 0.000 1.316 88 I HN 0.279 nan 8.210 nan 0.000 0.454 89 D N 6.525 126.936 120.400 0.018 0.000 2.446 89 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 89 D C 0.622 176.945 176.300 0.039 0.000 1.137 89 D CA -0.332 53.682 54.000 0.022 0.000 0.890 89 D CB 1.097 41.896 40.800 -0.002 0.000 1.071 89 D HN 0.403 nan 8.370 nan 0.000 0.528 90 L N 2.178 123.449 121.223 0.081 0.000 2.465 90 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 90 L C 2.315 179.233 176.870 0.079 0.000 1.145 90 L CA 1.198 56.110 54.840 0.119 0.000 0.834 90 L CB -0.437 41.713 42.059 0.151 0.000 0.944 90 L HN 0.446 nan 8.230 nan 0.000 0.451 91 T N -3.960 110.620 114.554 0.043 0.000 2.995 91 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 91 T C 1.129 175.836 174.700 0.012 0.000 1.091 91 T CA 0.368 62.482 62.100 0.024 0.000 1.128 91 T CB -0.086 68.789 68.868 0.012 0.000 0.891 91 T HN 0.124 nan 8.240 nan 0.000 0.492 92 Q N 1.800 121.604 119.800 0.007 0.000 2.681 92 Q HA 0.304 4.644 4.340 -0.000 0.000 0.222 92 Q C 0.871 176.866 176.000 -0.008 0.000 1.258 92 Q CA -0.008 55.788 55.803 -0.011 0.000 1.014 92 Q CB 0.656 29.377 28.738 -0.028 0.000 1.384 92 Q HN 0.349 nan 8.270 nan 0.000 0.570 93 T N 0.636 115.193 114.554 0.005 0.000 2.788 93 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 93 T C 1.617 176.338 174.700 0.035 0.000 1.044 93 T CA 1.568 63.688 62.100 0.034 0.000 1.139 93 T CB 0.301 69.165 68.868 -0.008 0.000 0.867 93 T HN 0.622 nan 8.240 nan 0.000 0.454 94 A N 2.309 125.127 122.820 -0.004 0.000 1.929 94 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 94 A C 1.048 178.598 177.584 -0.057 0.000 1.176 94 A CA 0.761 52.790 52.037 -0.014 0.000 0.628 94 A CB -0.051 18.936 19.000 -0.021 0.000 0.816 94 A HN 0.634 nan 8.150 nan 0.000 0.444 95 N N -0.389 118.262 118.700 -0.082 0.000 2.750 95 N HA 0.186 4.926 4.740 -0.000 0.000 0.253 95 N C -2.698 172.708 175.510 -0.173 0.000 1.408 95 N CA -1.095 51.871 53.050 -0.139 0.000 0.780 95 N CB 1.200 39.623 38.487 -0.107 0.000 1.191 95 N HN 0.172 nan 8.380 nan 0.000 0.511 96 P HA -0.027 nan 4.420 nan 0.000 0.223 96 P C 0.400 177.526 177.300 -0.289 0.000 1.151 96 P CA 0.640 63.602 63.100 -0.230 0.000 0.787 96 P CB 0.584 32.124 31.700 -0.267 0.000 0.788 97 V N 0.647 120.298 119.914 -0.439 0.000 2.459 97 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 97 V C 0.317 176.235 176.094 -0.294 0.000 1.029 97 V CA -0.490 61.531 62.300 -0.466 0.000 0.874 97 V CB 1.582 32.852 31.823 -0.921 0.000 0.985 97 V HN 0.175 nan 8.190 nan 0.000 0.438 98 S N 4.776 120.366 115.700 -0.183 0.000 2.569 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.160 173.438 174.600 -0.004 0.000 1.111 98 S CA -0.893 57.258 58.200 -0.082 0.000 0.887 98 S CB 1.742 64.914 63.200 -0.047 0.000 1.095 98 S HN 0.472 nan 8.310 nan 0.000 0.476 99 L N 2.322 123.580 121.223 0.058 0.000 2.331 99 L HA 0.794 5.134 4.340 -0.000 0.000 0.275 99 L C 0.047 176.993 176.870 0.127 0.000 1.022 99 L CA -0.600 54.329 54.840 0.148 0.000 0.812 99 L CB 2.033 44.218 42.059 0.208 0.000 1.257 99 L HN 1.009 nan 8.230 nan 0.000 0.435 100 S N 0.963 116.756 115.700 0.155 0.000 2.569 100 S HA 0.850 5.320 4.470 -0.000 0.000 0.280 100 S C -0.850 173.840 174.600 0.149 0.000 1.111 100 S CA -0.815 57.453 58.200 0.115 0.000 0.887 100 S CB 2.133 65.367 63.200 0.057 0.000 1.095 100 S HN 0.715 nan 8.310 nan 0.000 0.476 101 A N 1.806 124.693 122.820 0.112 0.000 2.271 101 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 101 A C -0.199 177.456 177.584 0.117 0.000 1.245 101 A CA -0.598 51.512 52.037 0.122 0.000 0.857 101 A CB 0.389 19.436 19.000 0.079 0.000 1.175 101 A HN 0.855 nan 8.150 nan 0.000 0.512 102 E N 0.651 120.964 120.200 0.188 0.000 2.359 102 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 102 E C 0.609 177.337 176.600 0.214 0.000 0.920 102 E CA -0.205 56.275 56.400 0.133 0.000 0.788 102 E CB 1.630 31.326 29.700 -0.008 0.000 1.279 102 E HN 0.667 nan 8.360 nan 0.000 0.438 103 T N -1.993 112.636 114.554 0.124 0.000 3.055 103 T HA 0.248 4.598 4.350 -0.000 0.000 0.265 103 T C 0.619 175.390 174.700 0.117 0.000 1.111 103 T CA 0.377 62.563 62.100 0.143 0.000 1.118 103 T CB 0.147 69.054 68.868 0.065 0.000 0.909 103 T HN 0.404 nan 8.240 nan 0.000 0.501 104 A N 0.955 123.736 122.820 -0.064 0.000 2.532 104 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 104 A C -0.791 176.459 177.584 -0.556 0.000 1.143 104 A CA -0.941 50.809 52.037 -0.478 0.000 0.728 104 A CB 0.909 19.756 19.000 -0.254 0.000 1.317 104 A HN 0.140 nan 8.150 nan 0.000 0.414 105 N N 1.310 119.496 118.700 -0.857 0.000 2.416 105 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 105 N C -0.661 174.852 175.510 0.004 0.000 1.195 105 N CA 0.189 53.076 53.050 -0.272 0.000 0.943 105 N CB 0.109 38.447 38.487 -0.248 0.000 1.115 105 N HN 0.496 nan 8.380 nan 0.000 0.481 106 N N 1.301 120.186 118.700 0.308 0.000 2.282 106 N HA 0.040 4.780 4.740 -0.000 0.000 0.240 106 N C -0.628 174.970 175.510 0.148 0.000 1.182 106 N CA -0.161 52.946 53.050 0.095 0.000 0.874 106 N CB 0.265 38.685 38.487 -0.112 0.000 1.126 106 N HN 0.293 nan 8.380 nan 0.000 0.516 107 S N 2.069 117.906 115.700 0.228 0.000 2.626 107 S HA -0.066 4.404 4.470 -0.000 0.000 0.303 107 S C 1.360 176.021 174.600 0.103 0.000 1.256 107 S CA 0.080 58.384 58.200 0.174 0.000 1.069 107 S CB 0.257 63.535 63.200 0.131 0.000 0.807 107 S HN 0.531 nan 8.310 nan 0.000 0.500 108 N N 1.560 120.317 118.700 0.094 0.000 2.197 108 N HA 0.150 4.890 4.740 -0.000 0.000 0.201 108 N C 0.930 176.470 175.510 0.049 0.000 1.148 108 N CA 0.420 53.502 53.050 0.053 0.000 0.883 108 N CB -0.357 38.147 38.487 0.030 0.000 1.012 108 N HN 0.783 nan 8.380 nan 0.000 0.507 109 G N 0.376 109.227 108.800 0.084 0.000 2.283 109 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 109 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 109 G C -0.264 174.627 174.900 -0.016 0.000 1.029 109 G CA 0.525 45.688 45.100 0.105 0.000 0.840 109 G HN 0.319 nan 8.290 nan 0.000 0.505 110 V N 0.738 120.602 119.914 -0.084 0.000 2.572 110 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 110 V C 0.810 176.568 176.094 -0.560 0.000 1.039 110 V CA 0.029 62.206 62.300 -0.205 0.000 1.055 110 V CB 1.587 33.344 31.823 -0.110 0.000 0.969 110 V HN 0.398 nan 8.190 nan 0.000 0.482 111 D N 5.201 125.228 120.400 -0.620 0.000 2.508 111 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 111 D C 1.141 177.162 176.300 -0.464 0.000 1.171 111 D CA -0.378 53.047 54.000 -0.958 0.000 1.006 111 D CB 0.381 40.939 40.800 -0.403 0.000 1.073 111 D HN 0.502 nan 8.370 nan 0.000 0.513 112 I N 0.467 120.801 120.570 -0.393 0.000 3.111 112 I HA -0.042 4.128 4.170 -0.000 0.000 0.272 112 I C 0.420 176.544 176.117 0.012 0.000 1.268 112 I CA 0.609 61.854 61.300 -0.092 0.000 1.467 112 I CB -0.282 37.721 38.000 0.004 0.000 1.087 112 I HN 0.092 nan 8.210 nan 0.000 0.467 113 N N 1.864 120.607 118.700 0.073 0.000 2.412 113 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 113 N C 0.881 176.430 175.510 0.064 0.000 1.101 113 N CA 0.397 53.510 53.050 0.105 0.000 0.881 113 N CB 0.067 38.657 38.487 0.172 0.000 0.969 113 N HN 0.530 nan 8.380 nan 0.000 0.459 114 N N -0.576 118.145 118.700 0.035 0.000 2.297 114 N HA 0.138 4.878 4.740 -0.000 0.000 0.208 114 N C 0.657 176.168 175.510 0.001 0.000 1.176 114 N CA 0.293 53.357 53.050 0.023 0.000 0.882 114 N CB 1.920 40.427 38.487 0.033 0.000 1.134 114 N HN 0.104 nan 8.380 nan 0.000 0.489 115 G N -0.096 108.693 108.800 -0.019 0.000 2.721 115 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 115 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 115 G C -0.831 174.054 174.900 -0.024 0.000 1.383 115 G CA -0.283 44.805 45.100 -0.021 0.000 0.788 115 G HN 0.071 nan 8.290 nan 0.000 0.500 116 S N -1.558 114.130 115.700 -0.019 0.000 2.655 116 S HA 0.857 5.327 4.470 -0.000 0.000 0.265 116 S C 0.547 175.131 174.600 -0.027 0.000 1.240 116 S CA 0.457 58.648 58.200 -0.015 0.000 0.986 116 S CB 1.247 64.442 63.200 -0.008 0.000 0.985 116 S HN 2.634 nan 8.310 nan 0.000 0.562 117 G N -1.198 107.591 108.800 -0.019 0.000 2.381 117 G HA2 0.233 4.193 3.960 -0.000 0.000 0.672 117 G HA3 0.233 4.193 3.960 -0.000 0.000 0.672 117 G C -1.495 173.396 174.900 -0.015 0.000 1.324 117 G CA -0.494 44.592 45.100 -0.023 0.000 0.975 117 G HN 1.361 nan 8.290 nan 0.000 0.593 118 V N 0.811 120.718 119.914 -0.011 0.000 2.384 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.287 118 V C 0.408 176.508 176.094 0.009 0.000 1.020 118 V CA -0.711 61.592 62.300 0.004 0.000 0.850 118 V CB 1.324 33.149 31.823 0.003 0.000 0.987 118 V HN 0.977 nan 8.190 nan 0.000 0.436 119 L N 6.281 127.524 121.223 0.032 0.000 2.331 119 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 119 L C -0.011 176.920 176.870 0.101 0.000 1.106 119 L CA 0.463 55.340 54.840 0.062 0.000 0.824 119 L CB 0.402 42.524 42.059 0.106 0.000 1.142 119 L HN 0.584 nan 8.230 nan 0.000 0.443 120 K N 4.947 125.418 120.400 0.118 0.000 2.413 120 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 120 K C -1.588 175.155 176.600 0.238 0.000 0.946 120 K CA -0.732 55.660 56.287 0.175 0.000 0.823 120 K CB 2.063 34.636 32.500 0.123 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.427 121 V N 0.738 120.824 119.914 0.286 0.000 2.638 121 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 121 V C -0.384 175.823 176.094 0.189 0.000 1.052 121 V CA -1.238 61.206 62.300 0.241 0.000 0.885 121 V CB 1.570 33.527 31.823 0.223 0.000 0.999 121 V HN 0.924 nan 8.190 nan 0.000 0.424 122 C N 5.886 125.173 119.300 -0.021 0.000 2.514 122 C HA 0.632 5.092 4.460 -0.000 0.000 0.392 122 C C 1.186 176.169 174.990 -0.011 0.000 1.294 122 C CA -0.109 58.727 59.018 -0.303 0.000 1.957 122 C CB -0.686 26.805 27.740 -0.416 0.000 2.541 122 C HN 1.000 nan 8.230 nan 0.000 0.569 123 F N 1.827 121.720 119.950 -0.095 0.000 2.784 123 F HA 0.533 5.060 4.527 0.000 0.000 0.323 123 F C -0.022 175.755 175.800 -0.039 0.000 1.085 123 F CA -0.352 57.616 58.000 -0.054 0.000 1.196 123 F CB 0.012 38.977 39.000 -0.059 0.000 1.053 123 F HN 0.360 nan 8.300 nan 0.000 0.578 124 D N 0.808 120.903 120.400 -0.509 0.000 2.753 124 D HA 0.529 5.169 4.640 -0.000 0.000 0.224 124 D C -1.248 174.875 176.300 -0.295 0.000 1.213 124 D CA -0.225 53.574 54.000 -0.335 0.000 0.833 124 D CB 2.932 43.501 40.800 -0.386 0.000 1.607 124 D HN 0.100 nan 8.370 nan 0.000 0.463 125 I N 1.880 122.313 120.570 -0.228 0.000 2.410 125 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 125 I C -0.701 175.273 176.117 -0.238 0.000 1.009 125 I CA -0.879 60.223 61.300 -0.331 0.000 1.111 125 I CB 1.892 39.664 38.000 -0.379 0.000 1.262 125 I HN -0.026 nan 8.210 nan 0.000 0.443 126 V N 4.664 124.441 119.914 -0.228 0.000 2.409 126 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 126 V C 0.138 176.147 176.094 -0.141 0.000 1.020 126 V CA -0.477 61.735 62.300 -0.147 0.000 0.848 126 V CB 1.674 33.435 31.823 -0.104 0.000 0.990 126 V HN 0.680 nan 8.190 nan 0.000 0.430 127 T N 3.923 118.409 114.554 -0.113 0.000 2.799 127 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 127 T C 0.314 174.979 174.700 -0.058 0.000 0.973 127 T CA -0.342 61.705 62.100 -0.087 0.000 1.035 127 T CB 1.295 70.117 68.868 -0.077 0.000 0.932 127 T HN 0.912 nan 8.240 nan 0.000 0.469 128 T N -0.417 114.111 114.554 -0.043 0.000 2.932 128 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 128 T C 0.499 175.187 174.700 -0.021 0.000 1.039 128 T CA -0.886 61.196 62.100 -0.031 0.000 1.024 128 T CB 1.591 70.445 68.868 -0.025 0.000 1.090 128 T HN 0.547 nan 8.240 nan 0.000 0.496 129 S N 0.447 116.136 115.700 -0.018 0.000 2.521 129 S HA 0.592 5.062 4.470 -0.000 0.000 0.278 129 S C 1.789 176.383 174.600 -0.009 0.000 1.140 129 S CA -0.236 57.956 58.200 -0.012 0.000 1.028 129 S CB -0.127 63.066 63.200 -0.012 0.000 1.203 129 S HN 1.119 nan 8.310 nan 0.000 0.491 130 G N -0.154 108.642 108.800 -0.006 0.000 2.484 130 G HA2 0.069 4.029 3.960 -0.000 0.000 0.218 130 G HA3 0.069 4.029 3.960 -0.000 0.000 0.218 130 G C 1.142 176.039 174.900 -0.005 0.000 1.130 130 G CA 1.164 46.261 45.100 -0.004 0.000 0.784 130 G HN 0.948 nan 8.290 nan 0.000 0.543 131 T N -4.163 110.387 114.554 -0.008 0.000 2.958 131 T HA 0.516 4.866 4.350 -0.000 0.000 0.256 131 T C 0.814 175.507 174.700 -0.011 0.000 0.983 131 T CA 0.695 62.790 62.100 -0.008 0.000 0.924 131 T CB 1.331 70.194 68.868 -0.007 0.000 1.136 131 T HN 0.576 nan 8.240 nan 0.000 0.506 132 G N 0.536 109.328 108.800 -0.015 0.000 2.608 132 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 132 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 132 G C -1.729 173.156 174.900 -0.025 0.000 1.425 132 G CA -0.631 44.457 45.100 -0.020 0.000 0.787 132 G HN 0.181 nan 8.290 nan 0.000 0.484 133 V N 1.150 121.044 119.914 -0.032 0.000 2.508 133 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 133 V C 1.584 177.657 176.094 -0.035 0.000 1.041 133 V CA 0.815 63.092 62.300 -0.039 0.000 1.016 133 V CB 0.885 32.678 31.823 -0.051 0.000 0.984 133 V HN 1.049 nan 8.190 nan 0.000 0.478 134 T N -0.081 114.452 114.554 -0.036 0.000 3.023 134 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 134 T C 0.575 175.254 174.700 -0.035 0.000 1.050 134 T CA 0.484 62.565 62.100 -0.031 0.000 1.088 134 T CB 0.285 69.137 68.868 -0.026 0.000 0.946 134 T HN 0.821 nan 8.240 nan 0.000 0.480 135 S N 0.829 116.503 115.700 -0.044 0.000 2.543 135 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 135 S C -0.848 173.716 174.600 -0.061 0.000 1.149 135 S CA -0.581 57.591 58.200 -0.047 0.000 0.866 135 S CB 1.650 64.824 63.200 -0.042 0.000 1.111 135 S HN 0.680 nan 8.310 nan 0.000 0.457 136 T N -0.959 113.561 114.554 -0.056 0.000 2.893 136 T HA 0.781 5.131 4.350 -0.000 0.000 0.291 136 T C -1.051 173.617 174.700 -0.053 0.000 1.028 136 T CA -0.732 61.331 62.100 -0.063 0.000 0.995 136 T CB 1.845 70.682 68.868 -0.051 0.000 1.051 136 T HN 0.912 nan 8.240 nan 0.000 0.470 137 K N 2.823 123.184 120.400 -0.064 0.000 2.565 137 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 137 K C -2.950 173.623 176.600 -0.045 0.000 0.958 137 K CA -2.062 54.194 56.287 -0.051 0.000 0.806 137 K CB 2.080 34.543 32.500 -0.061 0.000 1.194 137 K HN 0.442 nan 8.250 nan 0.000 0.434 138 P HA 0.088 nan 4.420 nan 0.000 0.274 138 P C -0.131 177.171 177.300 0.004 0.000 1.231 138 P CA -0.449 62.657 63.100 0.009 0.000 0.790 138 P CB 0.669 32.383 31.700 0.022 0.000 0.951 139 I N 2.231 122.813 120.570 0.020 0.000 2.529 139 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 139 I C 1.210 177.345 176.117 0.030 0.000 1.082 139 I CA -0.431 60.886 61.300 0.028 0.000 1.406 139 I CB 1.040 39.066 38.000 0.043 0.000 1.405 139 I HN 0.138 nan 8.210 nan 0.000 0.548 140 V N 7.591 127.518 119.914 0.022 0.000 2.694 140 V HA -0.065 4.055 4.120 -0.000 0.000 0.306 140 V C 0.396 176.498 176.094 0.014 0.000 1.054 140 V CA 0.035 62.343 62.300 0.013 0.000 1.161 140 V CB 0.590 32.420 31.823 0.012 0.000 0.916 140 V HN 0.753 nan 8.190 nan 0.000 0.490 141 Q N 4.553 124.354 119.800 0.001 0.000 2.360 141 Q HA 0.332 4.672 4.340 -0.000 0.000 0.254 141 Q C -0.352 175.644 176.000 -0.007 0.000 0.975 141 Q CA -0.194 55.605 55.803 -0.006 0.000 0.912 141 Q CB 1.157 29.881 28.738 -0.024 0.000 1.212 141 Q HN 0.775 nan 8.270 nan 0.000 0.452 142 T N 1.890 116.443 114.554 -0.002 0.000 2.771 142 T HA 0.241 4.591 4.350 -0.000 0.000 0.291 142 T C -0.030 174.664 174.700 -0.009 0.000 0.954 142 T CA -0.353 61.745 62.100 -0.003 0.000 1.045 142 T CB 0.771 69.642 68.868 0.005 0.000 0.917 142 T HN 0.329 nan 8.240 nan 0.000 0.484 143 S N 3.142 118.836 115.700 -0.011 0.000 2.420 143 S HA 0.328 4.798 4.470 -0.000 0.000 0.313 143 S C 0.319 174.913 174.600 -0.010 0.000 1.079 143 S CA -0.752 57.440 58.200 -0.014 0.000 1.104 143 S CB 0.631 63.822 63.200 -0.015 0.000 0.969 143 S HN 0.645 nan 8.310 nan 0.000 0.471 144 T N 5.266 119.813 114.554 -0.012 0.000 2.738 144 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 144 T C -0.149 174.545 174.700 -0.009 0.000 0.962 144 T CA -0.251 61.844 62.100 -0.009 0.000 0.972 144 T CB -0.136 68.728 68.868 -0.008 0.000 0.928 144 T HN 0.365 nan 8.240 nan 0.000 0.474 145 L N 2.230 123.449 121.223 -0.007 0.000 2.309 145 L HA 0.551 4.891 4.340 -0.000 0.000 0.261 145 L C 0.908 177.775 176.870 -0.006 0.000 1.021 145 L CA -0.965 53.870 54.840 -0.008 0.000 0.823 145 L CB 1.976 44.029 42.059 -0.009 0.000 1.366 145 L HN 0.412 nan 8.230 nan 0.000 0.423 146 D N -0.213 120.183 120.400 -0.006 0.000 2.634 146 D HA 0.033 4.673 4.640 -0.000 0.000 0.262 146 D C 0.164 176.460 176.300 -0.006 0.000 1.354 146 D CA 0.571 54.568 54.000 -0.005 0.000 1.028 146 D CB 0.643 41.440 40.800 -0.004 0.000 1.061 146 D HN 0.299 nan 8.370 nan 0.000 0.387 147 S N -0.217 115.479 115.700 -0.006 0.000 2.478 147 S HA 0.613 5.083 4.470 -0.000 0.000 0.312 147 S C -0.575 174.020 174.600 -0.009 0.000 1.094 147 S CA -0.685 57.511 58.200 -0.008 0.000 1.081 147 S CB 0.217 63.412 63.200 -0.007 0.000 1.007 147 S HN 0.186 nan 8.310 nan 0.000 0.475 148 I N 3.662 124.226 120.570 -0.010 0.000 2.441 148 I HA 0.421 4.591 4.170 -0.000 0.000 0.295 148 I C -0.022 176.088 176.117 -0.012 0.000 0.994 148 I CA -0.545 60.748 61.300 -0.011 0.000 1.144 148 I CB 2.140 40.133 38.000 -0.011 0.000 1.314 148 I HN 0.626 nan 8.210 nan 0.000 0.445 149 S N 6.420 122.113 115.700 -0.012 0.000 2.498 149 S HA 0.712 5.182 4.470 -0.000 0.000 0.317 149 S C -1.130 173.463 174.600 -0.013 0.000 1.090 149 S CA -0.507 57.685 58.200 -0.013 0.000 1.089 149 S CB 1.557 64.750 63.200 -0.012 0.000 0.997 149 S HN 0.456 nan 8.310 nan 0.000 0.470 150 V N 4.757 124.663 119.914 -0.014 0.000 2.925 150 V HA 0.523 4.643 4.120 -0.000 0.000 0.311 150 V C -0.130 175.956 176.094 -0.014 0.000 1.104 150 V CA -0.743 61.549 62.300 -0.013 0.000 0.954 150 V CB 2.260 34.075 31.823 -0.013 0.000 1.022 150 V HN 1.021 nan 8.190 nan 0.000 0.427 151 N N 2.201 120.893 118.700 -0.013 0.000 2.176 151 N HA 0.116 4.856 4.740 -0.000 0.000 0.187 151 N C -0.168 175.335 175.510 -0.013 0.000 1.043 151 N CA 1.008 54.051 53.050 -0.013 0.000 0.851 151 N CB 0.178 38.658 38.487 -0.012 0.000 1.018 151 N HN 0.726 nan 8.380 nan 0.000 0.436 152 D N -0.061 120.332 120.400 -0.012 0.000 2.671 152 D HA 0.309 4.949 4.640 -0.000 0.000 0.232 152 D C -0.711 175.583 176.300 -0.011 0.000 1.114 152 D CA -0.283 53.710 54.000 -0.012 0.000 0.858 152 D CB 2.867 43.660 40.800 -0.010 0.000 1.544 152 D HN -0.044 nan 8.370 nan 0.000 0.471 153 M N 1.295 120.889 119.600 -0.011 0.000 2.327 153 M HA 0.279 4.759 4.480 -0.000 0.000 0.298 153 M C -1.444 174.851 176.300 -0.009 0.000 1.065 153 M CA -0.385 54.909 55.300 -0.010 0.000 0.916 153 M CB 2.341 34.934 32.600 -0.011 0.000 1.630 153 M HN 0.260 nan 8.290 nan 0.000 0.442 154 T N 3.769 118.318 114.554 -0.009 0.000 2.807 154 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 154 T C -1.555 173.140 174.700 -0.008 0.000 0.993 154 T CA -0.475 61.620 62.100 -0.008 0.000 0.970 154 T CB 0.944 69.807 68.868 -0.008 0.000 0.950 154 T HN 0.481 nan 8.240 nan 0.000 0.441 155 V N 5.241 125.151 119.914 -0.007 0.000 2.409 155 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 155 V C 1.193 177.284 176.094 -0.006 0.000 1.020 155 V CA -0.380 61.916 62.300 -0.007 0.000 0.848 155 V CB 1.601 33.420 31.823 -0.006 0.000 0.990 155 V HN 1.076 nan 8.190 nan 0.000 0.430 156 S N 2.830 118.526 115.700 -0.007 0.000 2.486 156 S HA 0.147 4.617 4.470 -0.000 0.000 0.220 156 S C 1.190 175.787 174.600 -0.005 0.000 1.011 156 S CA 0.555 58.751 58.200 -0.006 0.000 0.921 156 S CB 0.396 63.591 63.200 -0.008 0.000 0.785 156 S HN 0.847 nan 8.310 nan 0.000 0.517 157 G N 0.881 109.678 108.800 -0.005 0.000 2.992 157 G HA2 0.606 4.566 3.960 -0.000 0.000 0.201 157 G HA3 0.606 4.566 3.960 -0.000 0.000 0.201 157 G C -0.436 174.463 174.900 -0.002 0.000 2.057 157 G CA -0.182 44.916 45.100 -0.003 0.000 0.800 157 G HN 0.444 nan 8.290 nan 0.000 0.700 158 S N -0.859 114.841 115.700 -0.001 0.000 2.564 158 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 158 S C -0.950 173.650 174.600 -0.001 0.000 1.124 158 S CA -0.402 57.798 58.200 -0.000 0.000 0.869 158 S CB 1.809 65.009 63.200 0.001 0.000 1.105 158 S HN 0.364 nan 8.310 nan 0.000 0.472 159 I N 1.966 122.535 120.570 -0.001 0.000 2.331 159 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 159 I C -0.479 175.638 176.117 -0.000 0.000 0.998 159 I CA -0.417 60.882 61.300 -0.002 0.000 1.267 159 I CB 1.168 39.167 38.000 -0.003 0.000 1.386 159 I HN 0.529 nan 8.210 nan 0.000 0.476 160 D N 6.212 126.612 120.400 0.000 0.000 2.329 160 D HA 0.455 5.095 4.640 -0.000 0.000 0.232 160 D C -0.620 175.680 176.300 -0.000 0.000 1.088 160 D CA -0.291 53.710 54.000 0.002 0.000 0.835 160 D CB 1.274 42.076 40.800 0.004 0.000 1.078 160 D HN 0.319 nan 8.370 nan 0.000 0.495 161 V N 1.627 121.540 119.914 -0.001 0.000 2.919 161 V HA 0.792 4.912 4.120 -0.000 0.000 0.316 161 V C -2.439 173.653 176.094 -0.004 0.000 1.077 161 V CA -2.156 60.142 62.300 -0.005 0.000 0.977 161 V CB 1.181 32.999 31.823 -0.008 0.000 1.039 161 V HN 0.405 nan 8.190 nan 0.000 0.441 162 P HA 0.382 nan 4.420 nan 0.000 0.268 162 P C -0.944 176.351 177.300 -0.009 0.000 1.205 162 P CA 0.002 63.098 63.100 -0.007 0.000 0.771 162 P CB 0.770 32.461 31.700 -0.015 0.000 0.858 163 V N 3.589 123.506 119.914 0.005 0.000 2.531 163 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 163 V C -0.156 175.964 176.094 0.043 0.000 1.034 163 V CA -0.495 61.816 62.300 0.018 0.000 0.865 163 V CB 1.618 33.457 31.823 0.028 0.000 0.995 163 V HN 0.482 nan 8.190 nan 0.000 0.424 164 Q N 1.714 121.553 119.800 0.064 0.000 2.353 164 Q HA 0.657 4.997 4.340 -0.000 0.000 0.268 164 Q C -0.960 175.250 176.000 0.350 0.000 1.045 164 Q CA -0.474 55.431 55.803 0.170 0.000 0.811 164 Q CB 2.717 31.508 28.738 0.089 0.000 1.305 164 Q HN 0.774 nan 8.270 nan 0.000 0.447 165 T N 2.078 116.819 114.554 0.312 0.000 2.887 165 T HA 0.697 5.047 4.350 -0.000 0.000 0.288 165 T C -1.539 173.187 174.700 0.043 0.000 1.021 165 T CA -0.522 61.697 62.100 0.198 0.000 1.000 165 T CB 1.156 70.081 68.868 0.096 0.000 1.034 165 T HN 0.408 nan 8.240 nan 0.000 0.467 166 L N 1.971 123.064 121.223 -0.216 0.000 2.513 166 L HA 0.654 4.994 4.340 -0.000 0.000 0.261 166 L C -0.993 175.744 176.870 -0.220 0.000 0.945 166 L CA -0.093 54.534 54.840 -0.356 0.000 0.848 166 L CB 2.413 43.914 42.059 -0.929 0.000 1.334 166 L HN 0.609 nan 8.230 nan 0.000 0.407 167 T N 3.912 118.398 114.554 -0.114 0.000 2.779 167 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 167 T C -0.908 173.775 174.700 -0.028 0.000 0.987 167 T CA -0.344 61.731 62.100 -0.042 0.000 0.966 167 T CB 1.351 70.215 68.868 -0.006 0.000 0.933 167 T HN 0.370 nan 8.240 nan 0.000 0.442 168 V N 4.039 123.957 119.914 0.006 0.000 2.378 168 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 168 V C 0.022 176.162 176.094 0.076 0.000 1.016 168 V CA -0.950 61.373 62.300 0.038 0.000 0.840 168 V CB 1.624 33.475 31.823 0.047 0.000 0.994 168 V HN 0.758 nan 8.190 nan 0.000 0.431 169 E N 3.672 123.915 120.200 0.071 0.000 1.814 169 E HA 0.269 4.619 4.350 -0.000 0.000 0.264 169 E C 1.093 177.747 176.600 0.090 0.000 1.179 169 E CA -0.033 56.413 56.400 0.076 0.000 0.972 169 E CB 1.321 31.054 29.700 0.055 0.000 1.077 169 E HN 0.774 nan 8.360 nan 0.000 0.417 170 A N 2.597 125.481 122.820 0.106 0.000 2.067 170 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 170 A C 1.128 178.769 177.584 0.095 0.000 1.158 170 A CA 1.035 53.142 52.037 0.116 0.000 0.661 170 A CB -0.130 18.951 19.000 0.136 0.000 0.801 170 A HN 0.683 nan 8.150 nan 0.000 0.452 171 G N -1.839 106.998 108.800 0.063 0.000 2.539 171 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 171 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 171 G C -0.082 174.809 174.900 -0.014 0.000 1.258 171 G CA -0.228 44.891 45.100 0.032 0.000 0.846 171 G HN 0.697 nan 8.290 nan 0.000 0.647 172 N N -0.870 117.807 118.700 -0.039 0.000 2.778 172 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 172 N C 1.675 177.126 175.510 -0.099 0.000 1.069 172 N CA 2.921 55.915 53.050 -0.093 0.000 0.831 172 N CB -1.096 37.287 38.487 -0.173 0.000 1.142 172 N HN 2.667 nan 8.380 nan 0.000 0.573 173 G N -0.369 108.403 108.800 -0.046 0.000 2.213 173 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 173 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 173 G C -0.081 174.825 174.900 0.009 0.000 0.991 173 G CA 0.301 45.387 45.100 -0.023 0.000 0.629 173 G HN 0.416 nan 8.290 nan 0.000 0.517 174 L N 1.346 122.571 121.223 0.004 0.000 2.380 174 L HA 0.727 5.067 4.340 -0.000 0.000 0.273 174 L C 0.242 177.194 176.870 0.136 0.000 1.138 174 L CA -0.026 54.854 54.840 0.065 0.000 0.832 174 L CB 1.261 43.345 42.059 0.042 0.000 1.124 174 L HN 0.309 nan 8.230 nan 0.000 0.454 175 Q N 4.398 124.323 119.800 0.209 0.000 2.333 175 Q HA 0.585 4.925 4.340 -0.000 0.000 0.267 175 Q C -1.676 174.502 176.000 0.297 0.000 1.012 175 Q CA -0.674 55.266 55.803 0.229 0.000 0.824 175 Q CB 1.621 30.505 28.738 0.244 0.000 1.290 175 Q HN 0.664 nan 8.270 nan 0.000 0.449 176 L N 2.449 123.805 121.223 0.222 0.000 2.329 176 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 176 L C -0.425 176.513 176.870 0.113 0.000 1.014 176 L CA -0.793 54.147 54.840 0.166 0.000 0.814 176 L CB 1.792 43.926 42.059 0.126 0.000 1.257 176 L HN 0.494 nan 8.230 nan 0.000 0.424 177 Q N 3.883 123.745 119.800 0.103 0.000 2.381 177 Q HA 0.451 4.791 4.340 -0.000 0.000 0.263 177 Q C -1.660 174.348 176.000 0.014 0.000 1.030 177 Q CA -0.777 55.076 55.803 0.083 0.000 0.772 177 Q CB 1.685 30.547 28.738 0.206 0.000 1.232 177 Q HN 0.494 nan 8.270 nan 0.000 0.476 178 L N 2.353 123.551 121.223 -0.042 0.000 2.322 178 L HA 0.564 4.904 4.340 -0.000 0.000 0.279 178 L C 0.155 177.074 176.870 0.082 0.000 1.036 178 L CA -0.238 54.598 54.840 -0.007 0.000 0.807 178 L CB 1.937 43.967 42.059 -0.048 0.000 1.226 178 L HN 0.378 nan 8.230 nan 0.000 0.433 179 T N 2.347 116.979 114.554 0.130 0.000 2.840 179 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 179 T C -0.587 174.193 174.700 0.134 0.000 0.991 179 T CA -0.721 61.473 62.100 0.155 0.000 0.964 179 T CB 1.155 70.064 68.868 0.068 0.000 0.954 179 T HN 0.428 nan 8.240 nan 0.000 0.438 180 K N 3.350 123.848 120.400 0.164 0.000 2.274 180 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 180 K C -0.770 175.799 176.600 -0.051 0.000 0.961 180 K CA -0.777 55.486 56.287 -0.039 0.000 0.833 180 K CB 0.713 33.015 32.500 -0.330 0.000 1.102 180 K HN 0.413 nan 8.250 nan 0.000 0.436 181 K N 2.813 123.180 120.400 -0.055 0.000 2.316 181 K HA 0.175 4.495 4.320 -0.000 0.000 0.251 181 K C -0.222 176.355 176.600 -0.038 0.000 0.934 181 K CA -0.945 55.321 56.287 -0.034 0.000 0.802 181 K CB 1.416 33.907 32.500 -0.014 0.000 1.171 181 K HN 0.773 nan 8.250 nan 0.000 0.426 182 N N 1.841 120.521 118.700 -0.033 0.000 2.714 182 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 182 N C -0.381 175.101 175.510 -0.047 0.000 1.117 182 N CA 1.158 54.189 53.050 -0.032 0.000 0.719 182 N CB -1.255 37.221 38.487 -0.018 0.000 1.081 182 N HN 0.912 nan 8.380 nan 0.000 0.557 183 N N -1.180 117.475 118.700 -0.076 0.000 2.721 183 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 183 N C 0.021 175.484 175.510 -0.078 0.000 1.072 183 N CA 1.749 54.737 53.050 -0.103 0.000 0.710 183 N CB -0.915 37.524 38.487 -0.081 0.000 0.993 183 N HN 0.808 nan 8.380 nan 0.000 0.547 184 D N -1.878 118.488 120.400 -0.057 0.000 2.410 184 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 184 D C -0.525 175.811 176.300 0.060 0.000 1.359 184 D CA -0.085 53.922 54.000 0.011 0.000 1.348 184 D CB -0.361 40.448 40.800 0.015 0.000 1.797 184 D HN 0.115 nan 8.370 nan 0.000 0.409 185 L N 2.829 124.086 121.223 0.056 0.000 2.313 185 L HA 0.559 4.899 4.340 -0.000 0.000 0.282 185 L C -1.110 175.661 176.870 -0.165 0.000 1.092 185 L CA -0.273 54.572 54.840 0.009 0.000 0.831 185 L CB 1.209 43.306 42.059 0.064 0.000 1.159 185 L HN -0.044 nan 8.230 nan 0.000 0.442 186 V N 6.966 126.654 119.914 -0.376 0.000 2.448 186 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 186 V C 0.099 175.970 176.094 -0.372 0.000 1.025 186 V CA -0.540 61.496 62.300 -0.441 0.000 0.859 186 V CB 1.598 32.906 31.823 -0.859 0.000 0.988 186 V HN 0.592 nan 8.190 nan 0.000 0.431 187 I N 4.750 125.209 120.570 -0.185 0.000 2.378 187 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 187 I C -0.551 175.505 176.117 -0.103 0.000 0.992 187 I CA -0.757 60.458 61.300 -0.141 0.000 1.154 187 I CB 2.013 39.953 38.000 -0.101 0.000 1.315 187 I HN 0.287 nan 8.210 nan 0.000 0.448 188 V N 7.099 126.933 119.914 -0.134 0.000 2.427 188 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 188 V C 0.042 175.928 176.094 -0.347 0.000 1.034 188 V CA -0.676 61.505 62.300 -0.198 0.000 0.893 188 V CB 1.541 33.230 31.823 -0.223 0.000 0.982 188 V HN 0.669 nan 8.190 nan 0.000 0.452 189 R N 3.903 124.240 120.500 -0.271 0.000 2.295 189 R HA 0.534 4.874 4.340 -0.000 0.000 0.324 189 R C -1.292 174.780 176.300 -0.381 0.000 0.968 189 R CA -0.407 55.504 56.100 -0.315 0.000 0.837 189 R CB 1.246 31.495 30.300 -0.084 0.000 1.133 189 R HN 0.489 nan 8.270 nan 0.000 0.450 190 F N 3.323 123.107 119.950 -0.276 0.000 2.427 190 F HA 0.352 4.879 4.527 -0.000 0.000 0.352 190 F C 0.207 175.686 175.800 -0.534 0.000 1.100 190 F CA 0.038 57.929 58.000 -0.183 0.000 1.191 190 F CB 0.331 39.350 39.000 0.031 0.000 1.128 190 F HN 0.339 nan 8.300 nan 0.000 0.533 191 F N -0.177 119.962 119.950 0.315 0.000 2.790 191 F HA 0.769 5.296 4.527 0.000 0.000 0.337 191 F C 0.824 176.723 175.800 0.165 0.000 1.163 191 F CA -0.456 57.664 58.000 0.201 0.000 0.997 191 F CB 0.754 39.833 39.000 0.130 0.000 1.437 191 F HN 0.671 nan 8.300 nan 0.000 0.512 192 G N 0.632 109.642 108.800 0.350 0.000 2.512 192 G HA2 0.037 3.997 3.960 -0.000 0.000 0.254 192 G HA3 0.037 3.997 3.960 -0.000 0.000 0.254 192 G C -0.678 174.300 174.900 0.131 0.000 1.199 192 G CA -0.169 45.045 45.100 0.190 0.000 0.941 192 G HN 0.928 nan 8.290 nan 0.000 0.569 193 S N -2.144 113.592 115.700 0.060 0.000 2.625 193 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 193 S C -0.859 173.689 174.600 -0.087 0.000 1.161 193 S CA 0.023 58.224 58.200 0.003 0.000 0.820 193 S CB 2.261 65.453 63.200 -0.014 0.000 1.137 193 S HN 1.403 nan 8.310 nan 0.000 0.470 194 V N 2.068 121.887 119.914 -0.157 0.000 2.789 194 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 194 V C -0.650 175.262 176.094 -0.303 0.000 1.073 194 V CA -0.514 61.592 62.300 -0.324 0.000 0.921 194 V CB 1.753 33.203 31.823 -0.621 0.000 1.009 194 V HN 1.059 nan 8.190 nan 0.000 0.426 195 S N 1.846 117.361 115.700 -0.308 0.000 2.565 195 S HA 0.572 5.042 4.470 -0.000 0.000 0.269 195 S C -0.601 173.853 174.600 -0.243 0.000 1.153 195 S CA -0.829 57.218 58.200 -0.254 0.000 0.835 195 S CB 1.362 64.464 63.200 -0.164 0.000 1.122 195 S HN 0.931 nan 8.310 nan 0.000 0.462 196 N N -0.537 118.042 118.700 -0.201 0.000 2.708 196 N HA -0.167 4.573 4.740 -0.000 0.000 0.255 196 N C -1.030 174.408 175.510 -0.120 0.000 1.046 196 N CA 0.975 53.950 53.050 -0.125 0.000 0.715 196 N CB -1.382 37.075 38.487 -0.049 0.000 0.895 196 N HN 0.760 nan 8.380 nan 0.000 0.545 197 I N -0.327 120.059 120.570 -0.308 0.000 2.827 197 I HA 0.263 4.433 4.170 -0.000 0.000 0.298 197 I C -1.124 174.595 176.117 -0.663 0.000 1.235 197 I CA -0.504 60.560 61.300 -0.393 0.000 1.021 197 I CB 1.715 39.369 38.000 -0.577 0.000 1.259 197 I HN 0.058 nan 8.210 nan 0.000 0.427 198 Q N 4.782 123.952 119.800 -1.049 0.000 2.297 198 Q HA 0.411 4.751 4.340 -0.000 0.000 0.268 198 Q C -1.079 174.634 176.000 -0.478 0.000 1.045 198 Q CA -1.165 54.061 55.803 -0.961 0.000 0.861 198 Q CB 2.032 29.823 28.738 -1.579 0.000 1.344 198 Q HN 0.478 nan 8.270 nan 0.000 0.452 199 K N -0.302 119.981 120.400 -0.195 0.000 2.511 199 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 199 K C 0.681 177.000 176.600 -0.469 0.000 1.008 199 K CA 0.754 56.941 56.287 -0.166 0.000 1.050 199 K CB -0.191 32.334 32.500 0.041 0.000 0.889 199 K HN 0.863 nan 8.250 nan 0.000 0.484 200 G N 1.966 110.088 108.800 -1.130 0.000 2.179 200 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 200 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 200 G C -0.664 174.075 174.900 -0.269 0.000 0.977 200 G CA -0.075 44.331 45.100 -1.156 0.000 0.641 200 G HN 0.630 nan 8.290 nan 0.000 0.533 201 W N 1.744 122.840 121.300 -0.340 0.000 2.238 201 W HA 0.608 5.268 4.660 -0.000 0.000 0.321 201 W C 0.293 176.713 176.519 -0.164 0.000 1.293 201 W CA -1.482 55.754 57.345 -0.182 0.000 1.204 201 W CB 0.182 29.566 29.460 -0.126 0.000 1.167 201 W HN 0.001 nan 8.180 nan 0.000 0.553 202 N N 3.322 122.060 118.700 0.064 0.000 2.513 202 N HA 0.119 4.859 4.740 -0.000 0.000 0.268 202 N C 0.334 175.880 175.510 0.059 0.000 1.180 202 N CA 0.032 53.093 53.050 0.019 0.000 0.948 202 N CB 0.436 38.920 38.487 -0.005 0.000 1.083 202 N HN 0.162 nan 8.380 nan 0.000 0.455 203 M N 0.644 120.278 119.600 0.057 0.000 2.248 203 M HA 0.004 4.484 4.480 -0.000 0.000 0.337 203 M C 1.232 177.583 176.300 0.084 0.000 1.121 203 M CA 0.110 55.447 55.300 0.062 0.000 1.155 203 M CB 0.340 32.979 32.600 0.064 0.000 1.514 203 M HN 0.544 nan 8.290 nan 0.000 0.452 204 S N 0.193 115.929 115.700 0.060 0.000 2.671 204 S HA 0.222 4.692 4.470 -0.000 0.000 0.220 204 S C 0.655 175.305 174.600 0.084 0.000 0.951 204 S CA -0.128 58.108 58.200 0.060 0.000 0.932 204 S CB -0.326 62.878 63.200 0.007 0.000 0.777 204 S HN 0.880 nan 8.310 nan 0.000 0.508 205 G N 0.938 109.808 108.800 0.117 0.000 3.019 205 G HA2 0.502 4.462 3.960 -0.000 0.000 0.152 205 G HA3 0.502 4.462 3.960 -0.000 0.000 0.152 205 G C -0.623 174.395 174.900 0.196 0.000 1.320 205 G CA -0.611 44.560 45.100 0.117 0.000 1.013 205 G HN 0.292 nan 8.290 nan 0.000 0.593 206 T N 1.094 115.749 114.554 0.168 0.000 2.901 206 T HA 0.198 4.548 4.350 -0.000 0.000 0.301 206 T C -0.631 174.279 174.700 0.351 0.000 1.012 206 T CA 0.088 62.306 62.100 0.198 0.000 1.135 206 T CB 0.546 69.484 68.868 0.117 0.000 0.936 206 T HN 0.253 nan 8.240 nan 0.000 0.539 207 W N 2.037 123.357 121.300 0.033 0.000 2.161 207 W HA 0.381 5.041 4.660 0.000 0.000 0.344 207 W C -0.076 176.473 176.519 0.051 0.000 1.262 207 W CA -1.243 56.129 57.345 0.046 0.000 1.270 207 W CB 0.010 29.497 29.460 0.044 0.000 1.126 207 W HN 0.280 nan 8.180 nan 0.000 0.598 208 V N 3.849 123.907 119.914 0.240 0.000 2.529 208 V HA -0.096 4.024 4.120 -0.000 0.000 0.292 208 V C 0.292 176.519 176.094 0.221 0.000 1.028 208 V CA -0.336 62.069 62.300 0.175 0.000 1.074 208 V CB -0.271 31.639 31.823 0.145 0.000 0.958 208 V HN 0.313 nan 8.190 nan 0.000 0.481 209 D N 3.523 124.038 120.400 0.191 0.000 2.443 209 D HA 0.021 4.661 4.640 -0.000 0.000 0.234 209 D C 1.250 177.713 176.300 0.271 0.000 1.172 209 D CA 0.177 54.309 54.000 0.220 0.000 0.878 209 D CB 0.452 41.384 40.800 0.220 0.000 1.204 209 D HN 0.414 nan 8.370 nan 0.000 0.453 210 R N 1.815 122.444 120.500 0.215 0.000 2.112 210 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 210 R C -0.744 175.662 176.300 0.177 0.000 1.137 210 R CA 1.641 57.849 56.100 0.179 0.000 0.944 210 R CB -0.892 29.486 30.300 0.130 0.000 0.857 210 R HN 0.443 nan 8.270 nan 0.000 0.435 211 P HA -0.109 nan 4.420 nan 0.000 0.228 211 P C 0.197 177.453 177.300 -0.075 0.000 1.151 211 P CA 1.227 64.351 63.100 0.039 0.000 0.770 211 P CB 0.105 31.805 31.700 0.001 0.000 0.786 212 F N -1.371 118.648 119.950 0.115 0.000 2.678 212 F HA 0.200 4.727 4.527 -0.000 0.000 0.305 212 F C 1.200 177.130 175.800 0.218 0.000 1.090 212 F CA -0.358 57.736 58.000 0.156 0.000 1.272 212 F CB 0.136 39.226 39.000 0.150 0.000 1.060 212 F HN -0.376 nan 8.300 nan 0.000 0.576 213 R N 2.633 123.308 120.500 0.291 0.000 2.442 213 R HA 0.170 4.510 4.340 -0.000 0.000 0.291 213 R C -2.353 174.059 176.300 0.187 0.000 1.069 213 R CA -1.565 54.658 56.100 0.206 0.000 1.022 213 R CB -0.157 30.235 30.300 0.153 0.000 0.976 213 R HN -0.085 nan 8.270 nan 0.000 0.443 214 P HA 0.048 nan 4.420 nan 0.000 0.276 214 P C -0.188 177.164 177.300 0.087 0.000 1.244 214 P CA -0.153 63.033 63.100 0.143 0.000 0.801 214 P CB 1.088 32.790 31.700 0.005 0.000 1.006 215 A N 1.582 124.458 122.820 0.093 0.000 1.969 215 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 215 A C 1.170 178.781 177.584 0.045 0.000 1.169 215 A CA 1.722 53.797 52.037 0.064 0.000 0.635 215 A CB -0.797 18.240 19.000 0.062 0.000 0.810 215 A HN 0.761 nan 8.150 nan 0.000 0.445 216 A N -1.711 121.134 122.820 0.040 0.000 2.527 216 A HA 0.579 4.899 4.320 -0.000 0.000 0.293 216 A C -0.217 177.362 177.584 -0.008 0.000 1.117 216 A CA -0.160 51.889 52.037 0.020 0.000 0.723 216 A CB 0.659 19.674 19.000 0.026 0.000 1.313 216 A HN 0.985 nan 8.150 nan 0.000 0.411 217 V N 1.609 121.515 119.914 -0.014 0.000 2.617 217 V HA 0.188 4.308 4.120 -0.000 0.000 0.304 217 V C -0.598 175.461 176.094 -0.057 0.000 1.040 217 V CA 0.598 62.879 62.300 -0.032 0.000 1.149 217 V CB 0.513 32.337 31.823 0.000 0.000 0.914 217 V HN 0.749 nan 8.190 nan 0.000 0.487 218 Q N 4.968 124.699 119.800 -0.115 0.000 2.322 218 Q HA 0.447 4.787 4.340 -0.000 0.000 0.265 218 Q C -0.539 175.423 176.000 -0.064 0.000 0.985 218 Q CA -0.223 55.498 55.803 -0.137 0.000 0.849 218 Q CB 1.887 30.420 28.738 -0.341 0.000 1.274 218 Q HN 0.790 nan 8.270 nan 0.000 0.449 219 S N 3.234 118.905 115.700 -0.048 0.000 2.430 219 S HA 0.503 4.973 4.470 -0.000 0.000 0.289 219 S C -0.008 174.579 174.600 -0.021 0.000 1.143 219 S CA -0.523 57.663 58.200 -0.022 0.000 1.067 219 S CB 0.332 63.377 63.200 -0.258 0.000 0.964 219 S HN 0.348 nan 8.310 nan 0.000 0.485 220 L N 3.765 125.056 121.223 0.114 0.000 2.305 220 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 220 L C -0.500 176.445 176.870 0.126 0.000 1.013 220 L CA -0.970 53.954 54.840 0.139 0.000 0.819 220 L CB 1.507 43.717 42.059 0.250 0.000 1.227 220 L HN 0.301 nan 8.230 nan 0.000 0.417 221 V N 2.400 122.307 119.914 -0.011 0.000 2.530 221 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 221 V C 0.759 176.688 176.094 -0.276 0.000 1.048 221 V CA -0.195 61.989 62.300 -0.193 0.000 0.997 221 V CB 1.123 32.842 31.823 -0.174 0.000 0.987 221 V HN 0.909 nan 8.190 nan 0.000 0.477 222 G N 2.423 110.614 108.800 -1.015 0.000 2.685 222 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 222 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 222 G C -1.446 172.843 174.900 -1.017 0.000 1.277 222 G CA -0.471 43.893 45.100 -1.227 0.000 0.986 222 G HN 0.743 nan 8.290 nan 0.000 0.487 223 H N -0.462 118.289 119.070 -0.531 0.000 2.768 223 H HA 0.486 5.042 4.556 -0.000 0.000 0.371 223 H C -1.219 174.062 175.328 -0.078 0.000 1.151 223 H CA -0.636 55.242 56.048 -0.282 0.000 1.165 223 H CB 1.992 31.684 29.762 -0.117 0.000 1.722 223 H HN 0.185 nan 8.280 nan 0.000 0.543 224 F N 2.094 121.761 119.950 -0.472 0.000 2.404 224 F HA 0.321 4.848 4.527 -0.000 0.000 0.358 224 F C 0.948 176.512 175.800 -0.393 0.000 1.120 224 F CA -0.466 57.368 58.000 -0.277 0.000 1.144 224 F CB 0.711 39.620 39.000 -0.151 0.000 1.133 224 F HN 0.525 nan 8.300 nan 0.000 0.495 225 A N 2.782 125.662 122.820 0.099 0.000 2.566 225 A HA 0.399 4.719 4.320 -0.000 0.000 0.245 225 A C 1.362 179.012 177.584 0.111 0.000 1.056 225 A CA 0.657 52.776 52.037 0.137 0.000 0.757 225 A CB -0.793 18.300 19.000 0.155 0.000 0.979 225 A HN 1.623 nan 8.150 nan 0.000 0.508 226 G N 2.226 111.116 108.800 0.150 0.000 2.162 226 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 226 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 226 G C 0.324 175.288 174.900 0.106 0.000 0.976 226 G CA 0.787 45.958 45.100 0.119 0.000 0.655 226 G HN 0.980 nan 8.290 nan 0.000 0.533 227 R N -0.620 119.948 120.500 0.113 0.000 2.930 227 R HA 0.553 4.893 4.340 -0.000 0.000 0.257 227 R C -0.056 176.368 176.300 0.207 0.000 1.107 227 R CA -0.271 55.891 56.100 0.102 0.000 0.999 227 R CB 0.640 30.976 30.300 0.061 0.000 1.209 227 R HN 0.152 nan 8.270 nan 0.000 0.486 228 D N -0.936 119.576 120.400 0.186 0.000 2.388 228 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 228 D C -0.170 176.269 176.300 0.231 0.000 1.133 228 D CA -0.212 53.929 54.000 0.236 0.000 0.831 228 D CB 0.208 41.090 40.800 0.136 0.000 0.962 228 D HN 0.464 nan 8.370 nan 0.000 0.502 229 T N -2.312 112.379 114.554 0.227 0.000 2.950 229 T HA 0.708 5.058 4.350 -0.000 0.000 0.288 229 T C 0.110 174.961 174.700 0.252 0.000 1.035 229 T CA -0.770 61.487 62.100 0.261 0.000 1.028 229 T CB 1.888 70.946 68.868 0.318 0.000 1.109 229 T HN 0.136 nan 8.240 nan 0.000 0.514 230 S N 0.386 116.200 115.700 0.190 0.000 2.632 230 S HA 0.902 5.372 4.470 -0.000 0.000 0.289 230 S C -1.021 173.528 174.600 -0.085 0.000 1.115 230 S CA -1.048 57.117 58.200 -0.058 0.000 0.889 230 S CB 1.434 64.613 63.200 -0.035 0.000 1.116 230 S HN 1.142 nan 8.310 nan 0.000 0.486 231 F N -1.226 118.456 119.950 -0.447 0.000 2.664 231 F HA 0.915 5.442 4.527 -0.000 0.000 0.317 231 F C -0.898 174.673 175.800 -0.381 0.000 1.108 231 F CA -1.063 56.634 58.000 -0.505 0.000 0.957 231 F CB 0.867 39.392 39.000 -0.792 0.000 1.365 231 F HN 1.049 nan 8.300 nan 0.000 0.475 232 H N 0.399 119.255 119.070 -0.358 0.000 2.961 232 H HA 0.772 5.328 4.556 -0.000 0.000 0.371 232 H C -1.542 173.714 175.328 -0.119 0.000 1.190 232 H CA -1.116 54.768 56.048 -0.273 0.000 1.138 232 H CB 1.850 31.499 29.762 -0.188 0.000 1.816 232 H HN 0.975 nan 8.280 nan 0.000 0.551 233 I N -0.450 120.201 120.570 0.136 0.000 2.693 233 I HA 0.577 4.747 4.170 -0.000 0.000 0.303 233 I C -1.043 175.268 176.117 0.323 0.000 1.025 233 I CA -1.017 60.383 61.300 0.167 0.000 1.086 233 I CB 2.205 40.367 38.000 0.269 0.000 1.268 233 I HN 0.423 nan 8.210 nan 0.000 0.440 234 D N 5.183 125.757 120.400 0.290 0.000 2.303 234 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 234 D C -0.367 175.988 176.300 0.092 0.000 1.068 234 D CA 0.024 54.165 54.000 0.236 0.000 0.830 234 D CB 2.064 43.061 40.800 0.328 0.000 1.109 234 D HN 0.462 nan 8.370 nan 0.000 0.496 235 I N 3.197 123.769 120.570 0.002 0.000 2.301 235 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 235 I C 0.488 176.544 176.117 -0.102 0.000 1.046 235 I CA -0.567 60.683 61.300 -0.082 0.000 1.282 235 I CB 0.307 38.197 38.000 -0.183 0.000 1.409 235 I HN 0.037 nan 8.210 nan 0.000 0.484 236 N N 8.354 126.995 118.700 -0.098 0.000 2.513 236 N HA 0.184 4.924 4.740 -0.000 0.000 0.274 236 N C -1.740 173.729 175.510 -0.068 0.000 1.189 236 N CA -1.447 51.555 53.050 -0.080 0.000 0.975 236 N CB 0.865 39.288 38.487 -0.107 0.000 1.157 236 N HN 0.236 nan 8.380 nan 0.000 0.465 237 P HA -0.156 nan 4.420 nan 0.000 0.217 237 P C 0.800 178.120 177.300 0.033 0.000 1.148 237 P CA 1.362 64.468 63.100 0.011 0.000 0.828 237 P CB 0.134 31.849 31.700 0.025 0.000 0.783 238 N N -1.388 117.320 118.700 0.013 0.000 2.515 238 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 238 N C 1.299 176.871 175.510 0.104 0.000 1.109 238 N CA 1.210 54.309 53.050 0.083 0.000 0.903 238 N CB -0.956 37.605 38.487 0.123 0.000 0.969 238 N HN 0.224 nan 8.380 nan 0.000 0.450 239 G N -0.715 108.061 108.800 -0.040 0.000 2.195 239 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.224 239 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.224 239 G C 0.100 174.780 174.900 -0.367 0.000 0.990 239 G CA 0.291 45.383 45.100 -0.013 0.000 0.639 239 G HN 0.859 nan 8.290 nan 0.000 0.514 240 S N -0.149 114.978 115.700 -0.955 0.000 2.603 240 S HA 0.722 5.192 4.470 -0.000 0.000 0.268 240 S C 0.067 174.357 174.600 -0.518 0.000 1.317 240 S CA -0.295 57.116 58.200 -1.316 0.000 1.012 240 S CB 1.663 63.942 63.200 -1.536 0.000 0.926 240 S HN 0.680 nan 8.310 nan 0.000 0.539 241 I N 1.575 121.935 120.570 -0.350 0.000 2.418 241 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 241 I C -0.388 175.697 176.117 -0.053 0.000 1.008 241 I CA -0.414 60.823 61.300 -0.105 0.000 1.104 241 I CB 2.148 40.152 38.000 0.007 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.198 119.740 114.554 -0.019 0.000 2.767 242 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 242 T C -0.514 174.101 174.700 -0.142 0.000 0.973 242 T CA -0.334 61.709 62.100 -0.095 0.000 0.996 242 T CB 0.949 69.765 68.868 -0.086 0.000 0.927 242 T HN 0.443 nan 8.240 nan 0.000 0.456 243 W N 4.057 125.130 121.300 -0.378 0.000 2.304 243 W HA 0.218 4.878 4.660 0.000 0.000 0.313 243 W C -1.211 174.926 176.519 -0.636 0.000 1.323 243 W CA -0.841 56.290 57.345 -0.358 0.000 1.223 243 W CB 0.460 29.764 29.460 -0.259 0.000 1.237 243 W HN 0.877 nan 8.180 nan 0.000 0.535 244 W N 4.829 125.605 121.300 -0.874 0.000 2.075 244 W HA 0.264 4.924 4.660 0.000 0.000 0.332 244 W C 0.919 176.877 176.519 -0.936 0.000 0.905 244 W CA -0.527 56.319 57.345 -0.831 0.000 2.126 244 W CB 0.307 29.185 29.460 -0.969 0.000 1.143 244 W HN 0.410 nan 8.180 nan 0.000 0.542 245 G N 0.747 108.783 108.800 -1.275 0.000 2.535 245 G HA2 0.544 4.504 3.960 -0.000 0.000 0.282 245 G HA3 0.544 4.504 3.960 -0.000 0.000 0.282 245 G C 0.143 175.042 174.900 -0.003 0.000 1.350 245 G CA -0.249 44.521 45.100 -0.551 0.000 1.039 245 G HN 0.121 nan 8.290 nan 0.000 0.509 246 A N -0.602 122.359 122.820 0.235 0.000 2.310 246 A HA 0.421 4.741 4.320 -0.000 0.000 0.260 246 A C 0.501 178.258 177.584 0.288 0.000 1.112 246 A CA -0.481 51.684 52.037 0.213 0.000 0.804 246 A CB -0.024 19.067 19.000 0.151 0.000 1.081 246 A HN 0.579 nan 8.150 nan 0.000 0.499 247 N N 0.381 119.132 118.700 0.084 0.000 2.454 247 N HA 0.240 4.980 4.740 -0.000 0.000 0.260 247 N C -0.590 174.874 175.510 -0.076 0.000 1.218 247 N CA 0.331 53.347 53.050 -0.057 0.000 0.904 247 N CB 0.269 38.672 38.487 -0.140 0.000 1.065 247 N HN 0.370 nan 8.380 nan 0.000 0.462 248 I N 1.771 122.231 120.570 -0.183 0.000 2.378 248 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 248 I C 0.688 176.674 176.117 -0.217 0.000 0.992 248 I CA -0.949 60.221 61.300 -0.216 0.000 1.154 248 I CB 1.166 38.973 38.000 -0.321 0.000 1.315 248 I HN 0.503 nan 8.210 nan 0.000 0.448 249 D N 6.348 126.646 120.400 -0.169 0.000 2.342 249 D HA 0.125 4.765 4.640 -0.000 0.000 0.284 249 D C 0.770 176.991 176.300 -0.132 0.000 1.198 249 D CA -0.086 53.832 54.000 -0.136 0.000 1.061 249 D CB 0.620 41.357 40.800 -0.104 0.000 1.130 249 D HN 0.364 nan 8.370 nan 0.000 0.541 250 K N -1.399 118.941 120.400 -0.099 0.000 2.283 250 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 250 K C 0.204 176.749 176.600 -0.092 0.000 1.048 250 K CA 0.736 56.972 56.287 -0.085 0.000 0.948 250 K CB -0.280 32.184 32.500 -0.061 0.000 0.742 250 K HN 0.353 nan 8.250 nan 0.000 0.458 251 T N 3.942 118.434 114.554 -0.102 0.000 2.737 251 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 251 T C -2.495 172.127 174.700 -0.129 0.000 0.922 251 T CA -1.390 60.649 62.100 -0.102 0.000 1.079 251 T CB 1.083 69.893 68.868 -0.098 0.000 0.892 251 T HN -0.058 nan 8.240 nan 0.000 0.514 252 P HA 0.335 nan 4.420 nan 0.000 0.271 252 P C -0.638 176.591 177.300 -0.118 0.000 1.216 252 P CA -0.300 62.731 63.100 -0.115 0.000 0.771 252 P CB 0.425 32.081 31.700 -0.074 0.000 0.864 253 I N 1.550 122.035 120.570 -0.143 0.000 2.436 253 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 253 I C 0.332 176.467 176.117 0.030 0.000 1.010 253 I CA -1.299 59.923 61.300 -0.130 0.000 1.098 253 I CB 1.907 39.662 38.000 -0.409 0.000 1.266 253 I HN 0.274 nan 8.210 nan 0.000 0.434 254 A N 4.388 127.258 122.820 0.083 0.000 2.548 254 A HA 0.404 4.724 4.320 -0.000 0.000 0.247 254 A C 0.430 178.164 177.584 0.249 0.000 1.067 254 A CA 0.128 52.253 52.037 0.147 0.000 0.757 254 A CB -0.382 18.697 19.000 0.131 0.000 0.996 254 A HN 0.747 nan 8.150 nan 0.000 0.504 255 T N 2.029 116.709 114.554 0.209 0.000 2.779 255 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 255 T C -0.258 174.575 174.700 0.221 0.000 0.987 255 T CA -0.975 61.254 62.100 0.215 0.000 0.966 255 T CB 1.380 70.252 68.868 0.007 0.000 0.933 255 T HN 0.668 nan 8.240 nan 0.000 0.442 256 R N 1.131 121.769 120.500 0.229 0.000 2.799 256 R HA 0.914 5.254 4.340 -0.000 0.000 0.270 256 R C -0.104 176.324 176.300 0.213 0.000 1.010 256 R CA -0.637 55.549 56.100 0.144 0.000 0.916 256 R CB 1.936 32.298 30.300 0.103 0.000 1.228 256 R HN 1.297 nan 8.270 nan 0.000 0.469 257 G N 1.044 109.909 108.800 0.109 0.000 2.335 257 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.592 257 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.592 257 G C -1.737 173.139 174.900 -0.040 0.000 1.442 257 G CA -1.037 44.118 45.100 0.092 0.000 0.976 257 G HN 0.362 nan 8.290 nan 0.000 0.652 258 N N -0.201 118.449 118.700 -0.083 0.000 2.421 258 N HA 0.740 5.480 4.740 -0.000 0.000 0.285 258 N C 0.380 175.811 175.510 -0.132 0.000 1.027 258 N CA 0.507 53.467 53.050 -0.149 0.000 0.918 258 N CB 1.936 40.361 38.487 -0.104 0.000 1.152 258 N HN 1.076 nan 8.380 nan 0.000 0.485 259 G N -0.656 108.031 108.800 -0.187 0.000 2.571 259 G HA2 0.569 4.529 3.960 -0.000 0.000 0.304 259 G HA3 0.569 4.529 3.960 -0.000 0.000 0.304 259 G C -1.025 173.825 174.900 -0.084 0.000 1.314 259 G CA -0.537 44.501 45.100 -0.105 0.000 0.975 259 G HN 0.492 nan 8.290 nan 0.000 0.485 260 S N -0.210 115.450 115.700 -0.065 0.000 2.570 260 S HA 0.880 5.350 4.470 -0.000 0.000 0.286 260 S C -0.965 173.601 174.600 -0.057 0.000 1.099 260 S CA -0.793 57.336 58.200 -0.119 0.000 0.913 260 S CB 1.707 64.790 63.200 -0.196 0.000 1.085 260 S HN 1.604 nan 8.310 nan 0.000 0.480 261 Y N -0.738 119.433 120.300 -0.215 0.000 2.609 261 Y HA 0.823 5.373 4.550 -0.000 0.000 0.336 261 Y C -1.956 173.815 175.900 -0.215 0.000 1.129 261 Y CA -1.846 56.118 58.100 -0.227 0.000 1.040 261 Y CB 0.524 38.938 38.460 -0.076 0.000 1.310 261 Y HN 0.507 nan 8.280 nan 0.000 0.460 262 F N 2.464 122.508 119.950 0.155 0.000 2.394 262 F HA 0.477 5.004 4.527 -0.000 0.000 0.340 262 F C 1.135 177.048 175.800 0.188 0.000 1.105 262 F CA -1.085 56.959 58.000 0.073 0.000 1.124 262 F CB 1.245 40.274 39.000 0.048 0.000 1.145 262 F HN 0.624 nan 8.300 nan 0.000 0.505 263 I N 1.196 121.952 120.570 0.310 0.000 2.286 263 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 263 I C 0.953 177.168 176.117 0.164 0.000 1.104 263 I CA 1.150 62.595 61.300 0.241 0.000 1.397 263 I CB -0.090 37.985 38.000 0.125 0.000 1.072 263 I HN 0.498 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 -0.000 0.000 0.191 264 K CA 0.000 56.310 56.287 0.038 0.000 0.838 264 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543