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 1gad_1_O DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYGX XQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.681 174.700 -0.032 0.000 1.109 0 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 0 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 1 I N 1.529 122.074 120.570 -0.042 0.000 2.315 1 I HA 0.381 4.551 4.170 0.001 0.000 0.291 1 I C 0.150 176.236 176.117 -0.051 0.000 1.006 1 I CA -0.789 60.480 61.300 -0.051 0.000 1.265 1 I CB 1.172 39.133 38.000 -0.065 0.000 1.387 1 I HN 0.491 nan 8.210 nan 0.000 0.475 2 K N 5.263 125.635 120.400 -0.046 0.000 2.312 2 K HA 0.447 4.767 4.320 0.001 0.000 0.287 2 K C -0.784 175.776 176.600 -0.065 0.000 1.062 2 K CA -0.193 56.070 56.287 -0.039 0.000 0.934 2 K CB 1.201 33.691 32.500 -0.016 0.000 1.027 2 K HN 0.311 nan 8.250 nan 0.000 0.478 3 V N 1.846 121.720 119.914 -0.067 0.000 2.667 3 V HA 0.677 4.798 4.120 0.001 0.000 0.308 3 V C 0.355 176.394 176.094 -0.091 0.000 1.048 3 V CA -0.911 61.324 62.300 -0.108 0.000 0.928 3 V CB 2.083 33.849 31.823 -0.094 0.000 1.004 3 V HN 0.867 nan 8.190 nan 0.000 0.444 4 G N 2.984 111.652 108.800 -0.219 0.000 2.513 4 G HA2 0.748 4.709 3.960 0.001 0.000 0.317 4 G HA3 0.748 4.709 3.960 0.001 0.000 0.317 4 G C -1.144 173.647 174.900 -0.180 0.000 1.277 4 G CA -0.559 44.432 45.100 -0.180 0.000 0.955 4 G HN 0.573 nan 8.290 nan 0.000 0.484 5 I N 1.494 122.116 120.570 0.086 0.000 2.377 5 I HA 0.261 4.432 4.170 0.001 0.000 0.293 5 I C -0.591 175.688 176.117 0.270 0.000 0.987 5 I CA -0.916 60.468 61.300 0.140 0.000 1.185 5 I CB 2.201 40.349 38.000 0.246 0.000 1.341 5 I HN 0.354 nan 8.210 nan 0.000 0.455 6 N N 4.562 123.412 118.700 0.250 0.000 2.518 6 N HA 0.592 5.332 4.740 0.001 0.000 0.254 6 N C -0.509 175.173 175.510 0.287 0.000 0.979 6 N CA -0.096 53.174 53.050 0.368 0.000 0.930 6 N CB 1.340 40.128 38.487 0.501 0.000 1.152 6 N HN 0.855 nan 8.380 nan 0.000 0.505 7 G N 2.858 111.819 108.800 0.269 0.000 2.798 7 G HA2 -0.163 3.798 3.960 0.001 0.000 0.658 7 G HA3 -0.163 3.798 3.960 0.001 0.000 0.658 7 G C -0.852 174.208 174.900 0.266 0.000 1.148 7 G CA -0.825 44.409 45.100 0.222 0.000 1.200 7 G HN 0.457 nan 8.290 nan 0.000 0.519 8 F N 3.544 123.521 119.950 0.045 0.000 2.871 8 F HA 0.522 5.049 4.527 0.001 0.000 0.317 8 F C 1.201 176.993 175.800 -0.013 0.000 1.193 8 F CA -0.123 57.881 58.000 0.006 0.000 1.311 8 F CB -0.101 38.875 39.000 -0.040 0.000 1.380 8 F HN 0.599 nan 8.300 nan 0.000 0.557 9 G N 0.920 109.711 108.800 -0.016 0.000 2.630 9 G HA2 0.135 4.095 3.960 0.001 0.000 0.223 9 G HA3 0.135 4.095 3.960 0.001 0.000 0.223 9 G C 1.109 175.924 174.900 -0.141 0.000 1.434 9 G CA -0.388 44.669 45.100 -0.072 0.000 1.057 9 G HN 0.130 nan 8.290 nan 0.000 0.570 10 R N -0.755 119.704 120.500 -0.068 0.000 2.094 10 R HA -0.083 4.258 4.340 0.001 0.000 0.239 10 R C 2.442 178.727 176.300 -0.024 0.000 1.137 10 R CA 0.966 57.041 56.100 -0.043 0.000 0.943 10 R CB -0.966 29.341 30.300 0.012 0.000 0.850 10 R HN 0.418 nan 8.270 nan 0.000 0.433 11 I N -0.025 120.556 120.570 0.019 0.000 2.202 11 I HA -0.106 4.064 4.170 0.001 0.000 0.242 11 I C 2.463 178.612 176.117 0.054 0.000 1.091 11 I CA 1.536 62.879 61.300 0.072 0.000 1.368 11 I CB -1.850 36.226 38.000 0.126 0.000 1.058 11 I HN 0.223 nan 8.210 nan 0.000 0.410 12 G N 0.612 109.433 108.800 0.036 0.000 2.469 12 G HA2 -0.285 3.676 3.960 0.001 0.000 0.219 12 G HA3 -0.285 3.676 3.960 0.001 0.000 0.219 12 G C 1.976 176.857 174.900 -0.031 0.000 1.150 12 G CA 0.709 45.859 45.100 0.084 0.000 0.763 12 G HN 0.283 nan 8.290 nan 0.000 0.561 13 R N -0.534 119.745 120.500 -0.369 0.000 2.090 13 R HA 0.083 4.423 4.340 0.001 0.000 0.228 13 R C 2.491 178.731 176.300 -0.100 0.000 1.110 13 R CA 0.780 56.553 56.100 -0.545 0.000 0.973 13 R CB -0.165 29.712 30.300 -0.704 0.000 0.869 13 R HN 0.280 nan 8.270 nan 0.000 0.440 14 I N 0.019 120.562 120.570 -0.045 0.000 2.439 14 I HA -0.146 4.024 4.170 0.001 0.000 0.251 14 I C 2.092 178.235 176.117 0.044 0.000 1.139 14 I CA 1.037 62.333 61.300 -0.007 0.000 1.438 14 I CB -0.773 37.203 38.000 -0.040 0.000 1.085 14 I HN -0.024 nan 8.210 nan 0.000 0.427 15 V N 0.752 120.712 119.914 0.077 0.000 2.358 15 V HA -0.285 3.835 4.120 0.001 0.000 0.246 15 V C 2.398 178.553 176.094 0.103 0.000 1.047 15 V CA 1.653 64.002 62.300 0.080 0.000 1.035 15 V CB -0.746 31.134 31.823 0.096 0.000 0.658 15 V HN 0.266 nan 8.190 nan 0.000 0.452 16 F N 1.154 121.141 119.950 0.061 0.000 2.134 16 F HA -0.182 4.346 4.527 0.001 0.000 0.299 16 F C 2.594 178.443 175.800 0.082 0.000 1.097 16 F CA 1.782 59.842 58.000 0.101 0.000 1.264 16 F CB -0.217 38.912 39.000 0.215 0.000 1.001 16 F HN -0.032 nan 8.300 nan 0.000 0.479 17 R N -0.000 120.655 120.500 0.259 0.000 2.075 17 R HA -0.109 4.231 4.340 0.001 0.000 0.232 17 R C 2.449 178.791 176.300 0.069 0.000 1.126 17 R CA 1.191 57.428 56.100 0.228 0.000 0.963 17 R CB -0.902 29.532 30.300 0.223 0.000 0.858 17 R HN 0.388 nan 8.270 nan 0.000 0.435 18 A N 1.327 124.158 122.820 0.019 0.000 1.933 18 A HA -0.100 4.221 4.320 0.001 0.000 0.218 18 A C 2.366 179.922 177.584 -0.048 0.000 1.175 18 A CA 1.620 53.649 52.037 -0.014 0.000 0.628 18 A CB -0.559 18.433 19.000 -0.014 0.000 0.814 18 A HN 0.394 nan 8.150 nan 0.000 0.444 19 A N -0.949 121.815 122.820 -0.094 0.000 1.972 19 A HA -0.183 4.138 4.320 0.001 0.000 0.219 19 A C 2.017 179.511 177.584 -0.150 0.000 1.169 19 A CA 1.641 53.594 52.037 -0.140 0.000 0.635 19 A CB -0.429 18.446 19.000 -0.209 0.000 0.810 19 A HN 0.501 nan 8.150 nan 0.000 0.446 20 Q N 0.138 119.842 119.800 -0.159 0.000 2.170 20 Q HA -0.138 4.203 4.340 0.001 0.000 0.203 20 Q C 1.169 177.142 176.000 -0.045 0.000 0.976 20 Q CA 1.578 57.327 55.803 -0.090 0.000 0.858 20 Q CB -0.352 28.400 28.738 0.024 0.000 0.907 20 Q HN 0.747 nan 8.270 nan 0.000 0.433 21 K N 0.332 120.709 120.400 -0.038 0.000 2.476 21 K HA 0.142 4.463 4.320 0.001 0.000 0.196 21 K C 0.139 176.720 176.600 -0.031 0.000 1.025 21 K CA 0.026 56.296 56.287 -0.028 0.000 1.138 21 K CB 0.487 32.975 32.500 -0.020 0.000 0.860 21 K HN -0.033 nan 8.250 nan 0.000 0.515 22 R N 0.113 120.588 120.500 -0.041 0.000 2.534 22 R HA 0.135 4.475 4.340 0.001 0.000 0.301 22 R C 0.604 176.882 176.300 -0.038 0.000 0.961 22 R CA -0.237 55.841 56.100 -0.037 0.000 0.871 22 R CB 1.679 31.953 30.300 -0.042 0.000 1.170 22 R HN 0.075 nan 8.270 nan 0.000 0.446 23 S N 0.549 116.232 115.700 -0.028 0.000 2.470 23 S HA -0.125 4.345 4.470 0.001 0.000 0.225 23 S C 1.164 175.748 174.600 -0.027 0.000 1.006 23 S CA 0.891 59.076 58.200 -0.025 0.000 0.934 23 S CB 0.003 63.192 63.200 -0.018 0.000 0.778 23 S HN 0.738 nan 8.310 nan 0.000 0.517 24 D N 1.274 121.657 120.400 -0.028 0.000 2.249 24 D HA 0.098 4.738 4.640 0.001 0.000 0.205 24 D C 0.670 176.947 176.300 -0.039 0.000 0.962 24 D CA 0.201 54.183 54.000 -0.030 0.000 0.860 24 D CB -0.160 40.624 40.800 -0.026 0.000 0.955 24 D HN 0.420 nan 8.370 nan 0.000 0.505 25 I N 0.255 120.797 120.570 -0.047 0.000 2.525 25 I HA 0.321 4.492 4.170 0.001 0.000 0.301 25 I C -0.318 175.760 176.117 -0.065 0.000 0.992 25 I CA -0.804 60.462 61.300 -0.058 0.000 1.162 25 I CB 2.165 40.127 38.000 -0.064 0.000 1.332 25 I HN -0.158 nan 8.210 nan 0.000 0.458 26 E N 5.918 126.080 120.200 -0.063 0.000 2.281 26 E HA 0.330 4.680 4.350 0.001 0.000 0.266 26 E C -1.329 175.240 176.600 -0.053 0.000 0.893 26 E CA -0.669 55.694 56.400 -0.062 0.000 0.798 26 E CB 1.427 31.105 29.700 -0.037 0.000 1.245 26 E HN 0.350 nan 8.360 nan 0.000 0.410 27 I N 5.623 126.150 120.570 -0.072 0.000 2.416 27 I HA 0.031 4.202 4.170 0.001 0.000 0.288 27 I C 1.276 177.423 176.117 0.050 0.000 1.051 27 I CA 0.137 61.434 61.300 -0.005 0.000 1.375 27 I CB 0.845 38.849 38.000 0.007 0.000 1.407 27 I HN 0.531 nan 8.210 nan 0.000 0.516 28 V N 2.893 122.845 119.914 0.063 0.000 3.604 28 V HA 0.696 4.816 4.120 0.001 0.000 0.277 28 V C 0.461 176.597 176.094 0.070 0.000 1.399 28 V CA 0.212 62.549 62.300 0.062 0.000 1.034 28 V CB 0.461 32.312 31.823 0.046 0.000 0.824 28 V HN 0.751 nan 8.190 nan 0.000 0.439 29 A N 0.271 123.161 122.820 0.116 0.000 2.566 29 A HA 0.861 5.181 4.320 0.001 0.000 0.297 29 A C -1.324 176.360 177.584 0.167 0.000 1.059 29 A CA -0.487 51.624 52.037 0.122 0.000 0.691 29 A CB 1.636 20.764 19.000 0.214 0.000 1.282 29 A HN 0.301 nan 8.150 nan 0.000 0.401 30 I N 1.129 121.727 120.570 0.046 0.000 2.647 30 I HA 0.483 4.653 4.170 0.001 0.000 0.295 30 I C -0.509 175.613 176.117 0.009 0.000 1.078 30 I CA -0.735 60.563 61.300 -0.003 0.000 1.048 30 I CB 2.658 40.451 38.000 -0.345 0.000 1.239 30 I HN 0.754 nan 8.210 nan 0.000 0.421 31 N N 3.131 121.892 118.700 0.101 0.000 2.260 31 N HA 0.542 5.283 4.740 0.001 0.000 0.293 31 N C -1.736 173.846 175.510 0.120 0.000 1.058 31 N CA -0.324 52.778 53.050 0.086 0.000 0.824 31 N CB 1.974 40.532 38.487 0.118 0.000 1.551 31 N HN 0.660 nan 8.380 nan 0.000 0.475 32 D N 1.624 122.075 120.400 0.086 0.000 2.792 32 D HA 0.242 4.882 4.640 0.001 0.000 0.335 32 D C -1.067 175.283 176.300 0.084 0.000 1.353 32 D CA -0.336 53.731 54.000 0.111 0.000 0.839 32 D CB 0.740 41.615 40.800 0.125 0.000 1.396 32 D HN 0.440 nan 8.370 nan 0.000 0.479 33 L N 1.483 122.760 121.223 0.089 0.000 3.034 33 L HA 0.411 4.751 4.340 0.001 0.000 0.245 33 L C 0.002 176.929 176.870 0.095 0.000 1.295 33 L CA -0.029 54.860 54.840 0.082 0.000 1.068 33 L CB -0.282 41.827 42.059 0.082 0.000 1.426 33 L HN 0.050 nan 8.230 nan 0.000 0.531 37 A N 0.800 123.661 122.820 0.070 0.000 1.917 37 A HA -0.242 4.078 4.320 0.001 0.000 0.219 37 A C 1.507 179.141 177.584 0.082 0.000 1.182 37 A CA 1.996 54.063 52.037 0.050 0.000 0.633 37 A CB -0.469 18.556 19.000 0.042 0.000 0.819 37 A HN 0.603 nan 8.150 nan 0.000 0.448 38 D N -1.663 118.800 120.400 0.106 0.000 2.117 38 D HA -0.155 4.485 4.640 0.001 0.000 0.197 38 D C 1.739 178.189 176.300 0.249 0.000 0.987 38 D CA 1.437 55.518 54.000 0.135 0.000 0.829 38 D CB -0.359 40.495 40.800 0.090 0.000 0.961 38 D HN 0.530 nan 8.370 nan 0.000 0.460 39 Y N 1.167 121.522 120.300 0.092 0.000 2.200 39 Y HA -0.041 4.509 4.550 0.001 0.000 0.290 39 Y C 2.362 178.384 175.900 0.204 0.000 1.137 39 Y CA 0.819 59.009 58.100 0.149 0.000 1.163 39 Y CB -0.520 38.005 38.460 0.108 0.000 0.988 39 Y HN -0.103 nan 8.280 nan 0.000 0.518 40 M N -0.879 118.836 119.600 0.190 0.000 2.117 40 M HA -0.206 4.274 4.480 0.001 0.000 0.262 40 M C 2.397 178.763 176.300 0.110 0.000 1.065 40 M CA 1.701 57.057 55.300 0.093 0.000 1.114 40 M CB -0.429 32.139 32.600 -0.054 0.000 1.361 40 M HN 0.294 nan 8.290 nan 0.000 0.408 41 A N -0.565 122.314 122.820 0.098 0.000 1.902 41 A HA -0.234 4.086 4.320 0.001 0.000 0.217 41 A C 1.962 179.619 177.584 0.122 0.000 1.181 41 A CA 1.523 53.597 52.037 0.062 0.000 0.623 41 A CB -1.064 17.982 19.000 0.076 0.000 0.818 41 A HN 0.615 nan 8.150 nan 0.000 0.443 42 Y N 0.242 120.627 120.300 0.142 0.000 2.163 42 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 42 Y C 2.244 178.264 175.900 0.200 0.000 1.136 42 Y CA 2.115 60.352 58.100 0.228 0.000 1.147 42 Y CB -0.346 38.314 38.460 0.332 0.000 0.987 42 Y HN 0.267 nan 8.280 nan 0.000 0.509 43 M N -0.804 118.803 119.600 0.012 0.000 2.296 43 M HA -0.120 4.360 4.480 0.001 0.000 0.265 43 M C 2.002 178.206 176.300 -0.161 0.000 1.064 43 M CA 1.341 56.553 55.300 -0.146 0.000 1.109 43 M CB -0.300 32.226 32.600 -0.123 0.000 1.396 43 M HN 0.437 nan 8.290 nan 0.000 0.430 44 L N 0.427 121.588 121.223 -0.103 0.000 2.068 44 L HA -0.062 4.279 4.340 0.001 0.000 0.204 44 L C 2.281 179.054 176.870 -0.160 0.000 1.076 44 L CA 1.861 56.599 54.840 -0.170 0.000 0.753 44 L CB -0.562 41.358 42.059 -0.232 0.000 0.910 44 L HN 0.097 nan 8.230 nan 0.000 0.439 45 K N -1.425 118.862 120.400 -0.188 0.000 2.063 45 K HA -0.155 4.165 4.320 0.001 0.000 0.208 45 K C -0.382 175.955 176.600 -0.438 0.000 1.048 45 K CA 1.207 57.321 56.287 -0.289 0.000 0.928 45 K CB -0.062 32.177 32.500 -0.434 0.000 0.713 45 K HN 0.236 nan 8.250 nan 0.000 0.442 46 Y N 0.077 120.285 120.300 -0.154 0.000 2.364 46 Y HA 0.308 4.859 4.550 0.001 0.000 0.340 46 Y C -0.601 175.211 175.900 -0.147 0.000 0.975 46 Y CA -1.339 56.667 58.100 -0.157 0.000 1.089 46 Y CB 1.686 39.981 38.460 -0.275 0.000 1.192 46 Y HN -0.068 nan 8.280 nan 0.000 0.454 47 D N 0.972 121.427 120.400 0.092 0.000 2.788 47 D HA 0.203 4.843 4.640 0.001 0.000 0.247 47 D C -0.051 176.268 176.300 0.032 0.000 1.236 47 D CA -0.102 53.925 54.000 0.045 0.000 0.898 47 D CB 2.059 42.906 40.800 0.078 0.000 1.401 47 D HN 0.568 nan 8.370 nan 0.000 0.549 48 S N 1.456 117.156 115.700 0.001 0.000 2.399 48 S HA -0.101 4.370 4.470 0.001 0.000 0.231 48 S C 1.705 176.263 174.600 -0.069 0.000 1.022 48 S CA 1.210 59.400 58.200 -0.018 0.000 0.983 48 S CB 0.228 63.419 63.200 -0.015 0.000 0.803 48 S HN 0.557 nan 8.310 nan 0.000 0.480 49 T N 0.397 114.865 114.554 -0.143 0.000 2.983 49 T HA 0.061 4.411 4.350 0.001 0.000 0.250 49 T C 1.162 175.588 174.700 -0.457 0.000 1.037 49 T CA 0.658 62.560 62.100 -0.331 0.000 1.142 49 T CB -0.134 68.442 68.868 -0.487 0.000 0.876 49 T HN 0.440 nan 8.240 nan 0.000 0.455 50 H N 0.449 119.531 119.070 0.021 0.000 2.586 50 H HA 0.448 5.004 4.556 0.001 0.000 0.273 50 H C 1.477 176.825 175.328 0.034 0.000 0.997 50 H CA 0.473 56.537 56.048 0.027 0.000 1.177 50 H CB 0.005 29.788 29.762 0.035 0.000 1.471 50 H HN 0.502 nan 8.280 nan 0.000 0.538 51 G N 1.639 110.492 108.800 0.088 0.000 2.760 51 G HA2 -0.254 3.706 3.960 0.001 0.000 0.246 51 G HA3 -0.254 3.706 3.960 0.001 0.000 0.246 51 G C -0.405 174.558 174.900 0.104 0.000 1.359 51 G CA -0.808 44.344 45.100 0.087 0.000 0.861 51 G HN 0.336 nan 8.290 nan 0.000 0.541 52 R N -0.825 119.727 120.500 0.086 0.000 2.543 52 R HA 0.378 4.718 4.340 0.001 0.000 0.277 52 R C 0.535 176.879 176.300 0.072 0.000 1.074 52 R CA -0.308 55.823 56.100 0.052 0.000 1.076 52 R CB 0.420 30.734 30.300 0.023 0.000 0.993 52 R HN 0.515 nan 8.270 nan 0.000 0.459 53 F N 2.231 122.140 119.950 -0.068 0.000 2.572 53 F HA -0.083 4.445 4.527 0.001 0.000 0.370 53 F C 0.551 176.346 175.800 -0.008 0.000 1.103 53 F CA -0.319 57.670 58.000 -0.019 0.000 1.286 53 F CB 0.332 39.321 39.000 -0.020 0.000 1.105 53 F HN 0.406 nan 8.300 nan 0.000 0.583 54 D N 4.472 124.409 120.400 -0.772 0.000 2.517 54 D HA 0.471 5.111 4.640 0.001 0.000 0.220 54 D C 0.156 175.861 176.300 -0.992 0.000 1.158 54 D CA 0.846 54.459 54.000 -0.645 0.000 0.992 54 D CB -0.342 40.240 40.800 -0.363 0.000 1.058 54 D HN 0.882 nan 8.370 nan 0.000 0.516 55 G N 0.854 109.191 108.800 -0.772 0.000 2.345 55 G HA2 0.266 4.227 3.960 0.001 0.000 0.285 55 G HA3 0.266 4.227 3.960 0.001 0.000 0.285 55 G C -0.955 173.940 174.900 -0.007 0.000 1.297 55 G CA -0.309 44.543 45.100 -0.413 0.000 0.875 55 G HN 0.319 nan 8.290 nan 0.000 0.506 56 T N -1.954 112.715 114.554 0.190 0.000 2.823 56 T HA 0.708 5.059 4.350 0.001 0.000 0.279 56 T C -0.595 174.274 174.700 0.282 0.000 0.998 56 T CA -0.412 61.811 62.100 0.205 0.000 0.994 56 T CB 1.796 70.735 68.868 0.119 0.000 0.960 56 T HN 1.951 nan 8.240 nan 0.000 0.448 57 V N 2.117 122.150 119.914 0.200 0.000 2.525 57 V HA 0.642 4.763 4.120 0.001 0.000 0.299 57 V C -1.260 174.878 176.094 0.074 0.000 1.034 57 V CA -0.473 61.894 62.300 0.112 0.000 0.863 57 V CB 1.471 33.304 31.823 0.016 0.000 0.999 57 V HN 1.055 nan 8.190 nan 0.000 0.423 58 E N 4.194 124.431 120.200 0.062 0.000 2.359 58 E HA 0.745 5.096 4.350 0.001 0.000 0.266 58 E C -1.568 175.059 176.600 0.045 0.000 0.920 58 E CA -1.011 55.422 56.400 0.056 0.000 0.788 58 E CB 2.892 32.626 29.700 0.057 0.000 1.279 58 E HN 0.545 nan 8.360 nan 0.000 0.438 59 V N 1.547 121.487 119.914 0.044 0.000 2.448 59 V HA 0.442 4.563 4.120 0.001 0.000 0.295 59 V C -0.544 175.568 176.094 0.031 0.000 1.025 59 V CA -0.663 61.659 62.300 0.038 0.000 0.859 59 V CB 1.520 33.366 31.823 0.038 0.000 0.988 59 V HN 0.543 nan 8.190 nan 0.000 0.431 60 K N 3.329 123.747 120.400 0.029 0.000 2.601 60 K HA 0.345 4.666 4.320 0.001 0.000 0.249 60 K C -0.941 175.648 176.600 -0.018 0.000 0.966 60 K CA -0.466 55.829 56.287 0.014 0.000 0.827 60 K CB 1.125 33.643 32.500 0.030 0.000 1.178 60 K HN 0.725 nan 8.250 nan 0.000 0.437 61 D N 3.562 123.929 120.400 -0.054 0.000 2.699 61 D HA -0.166 4.474 4.640 0.001 0.000 0.239 61 D C 0.570 176.710 176.300 -0.267 0.000 1.136 61 D CA 1.772 55.698 54.000 -0.124 0.000 0.668 61 D CB -1.051 39.685 40.800 -0.106 0.000 1.060 61 D HN 1.138 nan 8.370 nan 0.000 0.429 62 G N -0.161 108.533 108.800 -0.177 0.000 2.187 62 G HA2 -0.339 3.622 3.960 0.001 0.000 0.261 62 G HA3 -0.339 3.622 3.960 0.001 0.000 0.261 62 G C 0.152 174.962 174.900 -0.150 0.000 1.000 62 G CA 0.991 45.976 45.100 -0.192 0.000 0.718 62 G HN 0.674 nan 8.290 nan 0.000 0.519 63 H N -1.295 117.767 119.070 -0.014 0.000 2.797 63 H HA 0.656 5.212 4.556 0.001 0.000 0.372 63 H C 0.432 175.745 175.328 -0.025 0.000 1.168 63 H CA -1.107 54.927 56.048 -0.024 0.000 1.163 63 H CB 1.186 30.939 29.762 -0.014 0.000 1.778 63 H HN 0.127 nan 8.280 nan 0.000 0.551 64 L N 2.008 123.285 121.223 0.090 0.000 2.357 64 L HA 0.412 4.752 4.340 0.001 0.000 0.273 64 L C 0.063 176.958 176.870 0.043 0.000 1.080 64 L CA -0.432 54.418 54.840 0.018 0.000 0.803 64 L CB 0.890 42.898 42.059 -0.085 0.000 1.174 64 L HN 0.376 nan 8.230 nan 0.000 0.443 65 I N 3.150 123.748 120.570 0.047 0.000 2.495 65 I HA 0.231 4.401 4.170 0.001 0.000 0.277 65 I C -0.775 175.395 176.117 0.088 0.000 1.045 65 I CA -0.423 60.919 61.300 0.069 0.000 1.135 65 I CB 1.752 39.792 38.000 0.068 0.000 1.241 65 I HN 0.184 nan 8.210 nan 0.000 0.469 66 V N 6.233 126.220 119.914 0.121 0.000 2.350 66 V HA 0.291 4.412 4.120 0.001 0.000 0.276 66 V C 0.569 176.793 176.094 0.215 0.000 1.028 66 V CA -0.539 61.878 62.300 0.194 0.000 0.860 66 V CB 1.000 32.990 31.823 0.277 0.000 0.990 66 V HN 0.829 nan 8.190 nan 0.000 0.453 67 N N 4.427 123.261 118.700 0.223 0.000 2.727 67 N HA -0.228 4.512 4.740 0.001 0.000 0.249 67 N C 1.227 176.801 175.510 0.107 0.000 1.048 67 N CA 1.383 54.531 53.050 0.163 0.000 0.714 67 N CB -1.063 37.528 38.487 0.174 0.000 0.959 67 N HN 1.436 nan 8.380 nan 0.000 0.544 68 G N -1.360 107.499 108.800 0.097 0.000 2.267 68 G HA2 -0.366 3.594 3.960 0.001 0.000 0.257 68 G HA3 -0.366 3.594 3.960 0.001 0.000 0.257 68 G C 0.052 174.993 174.900 0.068 0.000 0.998 68 G CA 0.908 46.051 45.100 0.072 0.000 0.620 68 G HN 0.524 nan 8.290 nan 0.000 0.529 69 K N 0.791 121.239 120.400 0.080 0.000 2.172 69 K HA 0.528 4.849 4.320 0.001 0.000 0.276 69 K C -0.042 176.602 176.600 0.073 0.000 1.013 69 K CA -0.622 55.707 56.287 0.070 0.000 0.913 69 K CB 1.053 33.595 32.500 0.070 0.000 1.055 69 K HN 0.066 nan 8.250 nan 0.000 0.461 70 K N 2.085 122.519 120.400 0.057 0.000 2.270 70 K HA 0.318 4.639 4.320 0.001 0.000 0.276 70 K C -0.328 176.292 176.600 0.033 0.000 1.023 70 K CA 0.110 56.428 56.287 0.052 0.000 0.955 70 K CB 0.539 33.070 32.500 0.051 0.000 0.975 70 K HN 0.432 nan 8.250 nan 0.000 0.471 71 I N 2.453 123.029 120.570 0.010 0.000 2.468 71 I HA 0.237 4.407 4.170 0.001 0.000 0.285 71 I C -0.056 175.968 176.117 -0.156 0.000 1.039 71 I CA -0.945 60.340 61.300 -0.025 0.000 1.074 71 I CB 1.566 39.581 38.000 0.025 0.000 1.228 71 I HN 0.418 nan 8.210 nan 0.000 0.436 72 R N 5.439 125.795 120.500 -0.240 0.000 2.522 72 R HA 0.318 4.658 4.340 0.001 0.000 0.284 72 R C -1.266 174.814 176.300 -0.366 0.000 1.032 72 R CA 0.109 55.885 56.100 -0.539 0.000 1.049 72 R CB 0.796 30.887 30.300 -0.349 0.000 0.956 72 R HN 0.403 nan 8.270 nan 0.000 0.422 73 V N 4.285 123.967 119.914 -0.387 0.000 2.555 73 V HA 0.425 4.545 4.120 0.001 0.000 0.302 73 V C 0.141 176.233 176.094 -0.003 0.000 1.038 73 V CA -0.541 61.709 62.300 -0.083 0.000 0.887 73 V CB 2.028 33.881 31.823 0.050 0.000 0.991 73 V HN 1.033 nan 8.190 nan 0.000 0.434 74 T N 0.774 115.308 114.554 -0.034 0.000 2.838 74 T HA 0.807 5.158 4.350 0.001 0.000 0.292 74 T C -0.137 174.557 174.700 -0.010 0.000 1.113 74 T CA -0.190 61.893 62.100 -0.027 0.000 1.008 74 T CB 2.280 71.086 68.868 -0.104 0.000 1.259 74 T HN 0.925 nan 8.240 nan 0.000 0.520 75 A N 0.119 122.935 122.820 -0.006 0.000 2.585 75 A HA 0.464 4.784 4.320 0.001 0.000 0.281 75 A C 0.092 177.684 177.584 0.014 0.000 0.945 75 A CA -0.467 51.580 52.037 0.017 0.000 1.031 75 A CB 0.043 19.060 19.000 0.029 0.000 1.221 75 A HN 0.633 nan 8.150 nan 0.000 0.496 76 E N 0.569 120.761 120.200 -0.014 0.000 2.324 76 E HA 0.077 4.428 4.350 0.001 0.000 0.271 76 E C 0.717 177.336 176.600 0.031 0.000 1.028 76 E CA -0.073 56.315 56.400 -0.020 0.000 0.890 76 E CB 1.035 30.684 29.700 -0.086 0.000 1.004 76 E HN 0.503 nan 8.360 nan 0.000 0.431 77 R N 2.195 122.722 120.500 0.044 0.000 2.275 77 R HA -0.024 4.316 4.340 0.001 0.000 0.199 77 R C 0.021 176.388 176.300 0.113 0.000 0.989 77 R CA 0.371 56.531 56.100 0.099 0.000 1.016 77 R CB 0.524 30.874 30.300 0.084 0.000 0.918 77 R HN 0.405 nan 8.270 nan 0.000 0.473 78 D N -0.227 120.181 120.400 0.014 0.000 2.381 78 D HA 0.153 4.793 4.640 0.001 0.000 0.235 78 D C -2.093 174.103 176.300 -0.173 0.000 1.068 78 D CA -2.271 51.684 54.000 -0.075 0.000 0.832 78 D CB 2.198 42.956 40.800 -0.071 0.000 1.101 78 D HN -0.128 nan 8.370 nan 0.000 0.515 79 P HA -0.167 nan 4.420 nan 0.000 0.217 79 P C 1.073 178.175 177.300 -0.329 0.000 1.151 79 P CA 1.308 64.133 63.100 -0.457 0.000 0.849 79 P CB 0.267 31.408 31.700 -0.933 0.000 0.787 80 A N -0.532 122.127 122.820 -0.269 0.000 1.978 80 A HA -0.182 4.138 4.320 0.001 0.000 0.220 80 A C 1.721 179.218 177.584 -0.146 0.000 1.170 80 A CA 1.580 53.516 52.037 -0.169 0.000 0.636 80 A CB -1.149 17.772 19.000 -0.132 0.000 0.810 80 A HN 0.172 nan 8.150 nan 0.000 0.448 81 N N -0.110 118.494 118.700 -0.160 0.000 2.346 81 N HA 0.216 4.956 4.740 0.001 0.000 0.225 81 N C 0.690 176.063 175.510 -0.228 0.000 1.144 81 N CA 0.146 53.105 53.050 -0.152 0.000 0.837 81 N CB 0.326 38.747 38.487 -0.111 0.000 1.069 81 N HN 0.482 nan 8.380 nan 0.000 0.487 82 L N 0.553 121.567 121.223 -0.349 0.000 2.446 82 L HA 0.086 4.427 4.340 0.001 0.000 0.219 82 L C 0.434 176.904 176.870 -0.667 0.000 1.116 82 L CA 0.127 54.578 54.840 -0.648 0.000 0.844 82 L CB -0.062 41.340 42.059 -1.094 0.000 0.970 82 L HN 0.089 nan 8.230 nan 0.000 0.457 83 K N -0.771 119.400 120.400 -0.382 0.000 3.156 83 K HA -0.246 4.074 4.320 0.001 0.000 0.266 83 K C 0.082 176.607 176.600 -0.125 0.000 0.966 83 K CA 0.865 57.035 56.287 -0.194 0.000 0.719 83 K CB -2.454 29.964 32.500 -0.137 0.000 1.333 83 K HN 0.449 nan 8.250 nan 0.000 0.468 84 W N 1.206 122.518 121.300 0.020 0.000 2.424 84 W HA -0.130 4.530 4.660 0.001 0.000 0.264 84 W C 1.769 178.293 176.519 0.008 0.000 1.229 84 W CA 0.717 58.074 57.345 0.020 0.000 1.208 84 W CB -0.186 29.296 29.460 0.037 0.000 1.127 84 W HN 0.328 nan 8.180 nan 0.000 0.588 85 D N 1.085 121.598 120.400 0.189 0.000 2.103 85 D HA -0.222 4.418 4.640 0.001 0.000 0.190 85 D C 1.800 178.149 176.300 0.081 0.000 0.997 85 D CA 1.834 55.901 54.000 0.111 0.000 0.833 85 D CB -0.558 40.280 40.800 0.064 0.000 0.961 85 D HN 0.329 nan 8.370 nan 0.000 0.447 86 E N 0.680 120.912 120.200 0.054 0.000 2.086 86 E HA -0.154 4.196 4.350 0.001 0.000 0.200 86 E C 2.301 178.927 176.600 0.043 0.000 1.012 86 E CA 0.688 57.108 56.400 0.034 0.000 0.812 86 E CB -0.541 29.164 29.700 0.009 0.000 0.743 86 E HN 0.172 nan 8.360 nan 0.000 0.453 87 V N 0.316 120.270 119.914 0.067 0.000 3.306 87 V HA 0.091 4.211 4.120 0.001 0.000 0.264 87 V C 1.074 177.214 176.094 0.076 0.000 1.149 87 V CA 1.259 63.601 62.300 0.070 0.000 1.143 87 V CB -0.418 31.459 31.823 0.090 0.000 0.767 87 V HN 0.514 nan 8.190 nan 0.000 0.476 88 G N 0.379 109.231 108.800 0.086 0.000 2.212 88 G HA2 -0.194 3.767 3.960 0.001 0.000 0.255 88 G HA3 -0.194 3.767 3.960 0.001 0.000 0.255 88 G C 0.059 174.993 174.900 0.055 0.000 1.062 88 G CA 0.223 45.361 45.100 0.062 0.000 0.815 88 G HN 0.558 nan 8.290 nan 0.000 0.497 89 V N 0.761 120.729 119.914 0.091 0.000 2.521 89 V HA 0.168 4.288 4.120 0.001 0.000 0.286 89 V C 1.302 177.369 176.094 -0.045 0.000 1.034 89 V CA 0.553 62.862 62.300 0.016 0.000 1.045 89 V CB 1.202 33.029 31.823 0.007 0.000 0.974 89 V HN 0.393 nan 8.190 nan 0.000 0.480 90 D N 3.245 123.598 120.400 -0.079 0.000 2.214 90 D HA 0.071 4.712 4.640 0.001 0.000 0.217 90 D C 0.358 176.575 176.300 -0.139 0.000 0.973 90 D CA 1.107 55.057 54.000 -0.084 0.000 0.880 90 D CB 0.424 41.181 40.800 -0.072 0.000 1.031 90 D HN 0.385 nan 8.370 nan 0.000 0.468 91 V N 1.245 121.052 119.914 -0.179 0.000 2.715 91 V HA 0.395 4.515 4.120 0.001 0.000 0.310 91 V C 0.001 175.892 176.094 -0.338 0.000 1.054 91 V CA -0.838 61.327 62.300 -0.224 0.000 0.928 91 V CB 2.727 34.443 31.823 -0.177 0.000 1.007 91 V HN -0.204 nan 8.190 nan 0.000 0.437 92 V N 2.712 122.376 119.914 -0.416 0.000 2.417 92 V HA 0.683 4.803 4.120 0.001 0.000 0.291 92 V C 0.403 176.283 176.094 -0.357 0.000 1.024 92 V CA -0.517 61.438 62.300 -0.574 0.000 0.861 92 V CB 1.744 33.010 31.823 -0.928 0.000 0.985 92 V HN 1.020 nan 8.190 nan 0.000 0.436 93 A N 3.630 126.297 122.820 -0.255 0.000 2.391 93 A HA 0.545 4.865 4.320 0.001 0.000 0.316 93 A C 0.123 177.663 177.584 -0.074 0.000 1.381 93 A CA -0.325 51.644 52.037 -0.113 0.000 0.998 93 A CB 0.048 19.026 19.000 -0.037 0.000 1.147 93 A HN 0.819 nan 8.150 nan 0.000 0.545 94 E N 2.733 122.894 120.200 -0.065 0.000 1.932 94 E HA 0.462 4.812 4.350 0.001 0.000 0.275 94 E C 0.432 177.101 176.600 0.116 0.000 1.159 94 E CA 0.438 56.860 56.400 0.036 0.000 0.905 94 E CB 0.358 30.096 29.700 0.062 0.000 1.059 94 E HN 0.521 nan 8.360 nan 0.000 0.400 95 A N 3.404 126.307 122.820 0.139 0.000 2.564 95 A HA 0.097 4.418 4.320 0.001 0.000 0.279 95 A C 1.479 179.127 177.584 0.107 0.000 1.232 95 A CA 0.317 52.431 52.037 0.129 0.000 0.950 95 A CB -0.261 18.819 19.000 0.133 0.000 1.138 95 A HN 0.612 nan 8.150 nan 0.000 0.526 96 T N -4.122 110.495 114.554 0.106 0.000 2.942 96 T HA 0.292 4.642 4.350 0.001 0.000 0.265 96 T C 1.620 176.292 174.700 -0.047 0.000 1.062 96 T CA 1.341 63.459 62.100 0.031 0.000 1.139 96 T CB -0.266 68.594 68.868 -0.013 0.000 0.883 96 T HN 1.638 nan 8.240 nan 0.000 0.468 97 G N 0.567 109.339 108.800 -0.047 0.000 2.143 97 G HA2 -0.178 3.783 3.960 0.001 0.000 0.249 97 G HA3 -0.178 3.783 3.960 0.001 0.000 0.249 97 G C 0.446 175.255 174.900 -0.151 0.000 0.981 97 G CA 0.325 45.389 45.100 -0.060 0.000 0.665 97 G HN 0.470 nan 8.290 nan 0.000 0.528 98 L N -1.134 119.878 121.223 -0.352 0.000 2.500 98 L HA 0.522 4.863 4.340 0.001 0.000 0.219 98 L C 0.820 177.369 176.870 -0.535 0.000 1.057 98 L CA 0.569 55.059 54.840 -0.582 0.000 0.854 98 L CB -0.210 41.213 42.059 -1.060 0.000 1.078 98 L HN 0.182 nan 8.230 nan 0.000 0.480 99 F N 0.307 120.317 119.950 0.099 0.000 2.387 99 F HA 0.350 4.878 4.527 0.001 0.000 0.332 99 F C 0.450 176.311 175.800 0.102 0.000 1.174 99 F CA -0.714 57.349 58.000 0.106 0.000 1.257 99 F CB -0.010 39.078 39.000 0.148 0.000 1.569 99 F HN -0.234 nan 8.300 nan 0.000 0.554 100 L N 1.935 123.264 121.223 0.177 0.000 2.978 100 L HA 0.285 4.625 4.340 0.001 0.000 0.239 100 L C 0.579 177.521 176.870 0.120 0.000 1.293 100 L CA -0.114 54.804 54.840 0.131 0.000 1.085 100 L CB -1.188 40.917 42.059 0.077 0.000 1.432 100 L HN 0.509 nan 8.230 nan 0.000 0.512 101 T N -6.704 107.937 114.554 0.146 0.000 2.864 101 T HA 0.297 4.647 4.350 0.001 0.000 0.299 101 T C 0.595 175.364 174.700 0.115 0.000 1.166 101 T CA -0.539 61.628 62.100 0.112 0.000 1.007 101 T CB 1.990 70.917 68.868 0.098 0.000 1.219 101 T HN -0.022 nan 8.240 nan 0.000 0.506 102 D N -0.027 120.426 120.400 0.088 0.000 2.117 102 D HA -0.135 4.505 4.640 0.001 0.000 0.198 102 D C 1.767 178.110 176.300 0.072 0.000 0.982 102 D CA 1.519 55.567 54.000 0.080 0.000 0.828 102 D CB 0.081 40.919 40.800 0.063 0.000 0.967 102 D HN 0.743 nan 8.370 nan 0.000 0.464 103 E N -0.774 119.465 120.200 0.064 0.000 2.049 103 E HA -0.247 4.103 4.350 0.001 0.000 0.198 103 E C 1.928 178.551 176.600 0.038 0.000 1.007 103 E CA 2.167 58.595 56.400 0.047 0.000 0.809 103 E CB -0.105 29.623 29.700 0.048 0.000 0.749 103 E HN 0.518 nan 8.360 nan 0.000 0.450 104 T N -1.626 112.971 114.554 0.071 0.000 2.809 104 T HA 0.115 4.465 4.350 0.001 0.000 0.260 104 T C 2.064 176.758 174.700 -0.010 0.000 1.039 104 T CA 0.969 63.092 62.100 0.038 0.000 1.141 104 T CB -0.346 68.661 68.868 0.232 0.000 0.869 104 T HN 0.210 nan 8.240 nan 0.000 0.437 105 A N 1.629 124.531 122.820 0.137 0.000 2.019 105 A HA 0.042 4.362 4.320 0.001 0.000 0.219 105 A C 2.452 180.143 177.584 0.178 0.000 1.164 105 A CA 1.443 53.617 52.037 0.228 0.000 0.644 105 A CB -0.809 18.332 19.000 0.234 0.000 0.805 105 A HN 0.513 nan 8.150 nan 0.000 0.449 106 R N 0.025 120.577 120.500 0.087 0.000 2.241 106 R HA -0.084 4.256 4.340 0.001 0.000 0.224 106 R C 1.706 178.027 176.300 0.034 0.000 1.101 106 R CA 1.301 57.441 56.100 0.067 0.000 0.995 106 R CB -0.190 30.137 30.300 0.045 0.000 0.870 106 R HN 0.536 nan 8.270 nan 0.000 0.463 107 K N -0.802 119.565 120.400 -0.054 0.000 2.211 107 K HA -0.166 4.154 4.320 0.001 0.000 0.204 107 K C 1.631 178.188 176.600 -0.071 0.000 1.047 107 K CA 1.158 57.368 56.287 -0.128 0.000 0.935 107 K CB -0.129 32.196 32.500 -0.291 0.000 0.728 107 K HN 0.415 nan 8.250 nan 0.000 0.452 108 H N 0.292 119.417 119.070 0.091 0.000 2.428 108 H HA -0.025 4.532 4.556 0.001 0.000 0.296 108 H C 2.036 177.464 175.328 0.167 0.000 1.062 108 H CA 0.901 57.085 56.048 0.226 0.000 1.350 108 H CB 0.184 30.023 29.762 0.129 0.000 1.403 108 H HN 0.115 nan 8.280 nan 0.000 0.533 109 I N 0.624 121.307 120.570 0.188 0.000 2.286 109 I HA -0.156 4.015 4.170 0.001 0.000 0.245 109 I C 2.260 178.438 176.117 0.102 0.000 1.104 109 I CA 0.868 62.237 61.300 0.115 0.000 1.397 109 I CB -1.242 36.801 38.000 0.073 0.000 1.072 109 I HN 0.128 nan 8.210 nan 0.000 0.417 110 T N 1.702 116.303 114.554 0.078 0.000 2.720 110 T HA -0.113 4.237 4.350 0.001 0.000 0.268 110 T C 1.821 176.561 174.700 0.067 0.000 1.037 110 T CA 1.583 63.711 62.100 0.047 0.000 1.144 110 T CB -0.295 68.579 68.868 0.010 0.000 0.864 110 T HN 0.449 nan 8.240 nan 0.000 0.444 111 A N 0.193 123.080 122.820 0.111 0.000 2.239 111 A HA 0.453 4.773 4.320 0.001 0.000 0.209 111 A C 1.925 179.642 177.584 0.222 0.000 1.171 111 A CA 1.099 53.215 52.037 0.132 0.000 0.768 111 A CB -0.879 18.196 19.000 0.125 0.000 0.790 111 A HN 0.775 nan 8.150 nan 0.000 0.478 112 G N -2.689 106.233 108.800 0.203 0.000 2.201 112 G HA2 0.149 4.109 3.960 0.001 0.000 0.212 112 G HA3 0.149 4.109 3.960 0.001 0.000 0.212 112 G C 0.385 175.393 174.900 0.180 0.000 0.994 112 G CA 0.080 45.289 45.100 0.181 0.000 0.644 112 G HN 1.535 nan 8.290 nan 0.000 0.508 113 A N 0.130 123.065 122.820 0.192 0.000 2.340 113 A HA 0.763 5.083 4.320 0.001 0.000 0.268 113 A C 1.197 178.783 177.584 0.003 0.000 1.100 113 A CA 0.803 52.850 52.037 0.016 0.000 0.803 113 A CB 0.559 19.441 19.000 -0.196 0.000 1.043 113 A HN 0.302 nan 8.150 nan 0.000 0.488 114 K N 0.532 120.911 120.400 -0.035 0.000 2.067 114 K HA 0.030 4.350 4.320 0.001 0.000 0.203 114 K C 0.144 176.725 176.600 -0.033 0.000 1.048 114 K CA 1.126 57.399 56.287 -0.025 0.000 0.954 114 K CB -0.001 32.480 32.500 -0.032 0.000 0.737 114 K HN 0.654 nan 8.250 nan 0.000 0.444 115 K N 0.179 120.535 120.400 -0.073 0.000 2.480 115 K HA 0.477 4.797 4.320 0.001 0.000 0.258 115 K C -1.476 175.051 176.600 -0.120 0.000 0.990 115 K CA -0.769 55.475 56.287 -0.072 0.000 0.857 115 K CB 3.066 35.520 32.500 -0.077 0.000 1.384 115 K HN -0.260 nan 8.250 nan 0.000 0.446 116 V N 1.517 121.378 119.914 -0.089 0.000 2.638 116 V HA 0.381 4.501 4.120 0.001 0.000 0.306 116 V C -1.099 174.950 176.094 -0.075 0.000 1.052 116 V CA -0.921 61.308 62.300 -0.117 0.000 0.885 116 V CB 1.978 33.764 31.823 -0.061 0.000 0.999 116 V HN 0.450 nan 8.190 nan 0.000 0.424 117 V N 5.539 125.396 119.914 -0.095 0.000 2.378 117 V HA 0.455 4.576 4.120 0.001 0.000 0.288 117 V C 0.083 176.176 176.094 -0.001 0.000 1.016 117 V CA -0.421 61.851 62.300 -0.048 0.000 0.840 117 V CB 1.574 33.350 31.823 -0.079 0.000 0.994 117 V HN 0.849 nan 8.190 nan 0.000 0.431 118 M N 3.619 123.252 119.600 0.056 0.000 2.211 118 M HA 0.223 4.704 4.480 0.001 0.000 0.356 118 M C 0.909 177.292 176.300 0.139 0.000 1.216 118 M CA -0.115 55.245 55.300 0.100 0.000 1.134 118 M CB 1.195 33.866 32.600 0.119 0.000 1.564 118 M HN 0.744 nan 8.290 nan 0.000 0.463 119 T N -0.527 114.130 114.554 0.172 0.000 3.332 119 T HA 0.530 4.880 4.350 0.001 0.000 0.246 119 T C 0.264 175.141 174.700 0.295 0.000 0.943 119 T CA -0.347 61.938 62.100 0.309 0.000 0.922 119 T CB -0.588 68.460 68.868 0.299 0.000 1.086 119 T HN 0.876 nan 8.240 nan 0.000 0.590 120 G N 1.368 110.300 108.800 0.221 0.000 2.576 120 G HA2 0.612 4.572 3.960 0.001 0.000 0.290 120 G HA3 0.612 4.572 3.960 0.001 0.000 0.290 120 G C -3.175 171.795 174.900 0.118 0.000 1.442 120 G CA -1.266 43.905 45.100 0.119 0.000 0.792 120 G HN -0.001 nan 8.290 nan 0.000 0.491 121 P HA 0.243 nan 4.420 nan 0.000 0.339 121 P C -0.079 177.254 177.300 0.055 0.000 1.376 121 P CA 0.449 63.587 63.100 0.063 0.000 0.797 121 P CB 1.182 32.902 31.700 0.034 0.000 1.872 122 K N -1.738 118.688 120.400 0.044 0.000 2.562 122 K HA 0.118 4.439 4.320 0.001 0.000 0.218 122 K C 0.511 177.129 176.600 0.030 0.000 1.374 122 K CA 0.089 56.395 56.287 0.032 0.000 0.996 122 K CB 0.400 32.920 32.500 0.034 0.000 1.127 122 K HN 0.480 nan 8.250 nan 0.000 0.603 123 D N -0.386 120.037 120.400 0.037 0.000 2.535 123 D HA 0.069 4.710 4.640 0.001 0.000 0.240 123 D C 0.491 176.806 176.300 0.026 0.000 1.200 123 D CA -0.356 53.663 54.000 0.032 0.000 1.088 123 D CB -0.210 40.614 40.800 0.041 0.000 1.197 123 D HN -0.318 nan 8.370 nan 0.000 0.620 124 N N -1.049 117.666 118.700 0.025 0.000 2.276 124 N HA 0.087 4.827 4.740 0.001 0.000 0.212 124 N C -0.448 175.076 175.510 0.023 0.000 1.127 124 N CA 0.075 53.135 53.050 0.017 0.000 0.834 124 N CB 0.150 38.645 38.487 0.013 0.000 1.014 124 N HN 0.324 nan 8.380 nan 0.000 0.491 125 T N 4.018 118.596 114.554 0.039 0.000 2.871 125 T HA 0.038 4.389 4.350 0.001 0.000 0.296 125 T C -2.192 172.530 174.700 0.036 0.000 0.998 125 T CA -0.511 61.624 62.100 0.058 0.000 1.162 125 T CB 0.709 69.623 68.868 0.077 0.000 0.947 125 T HN 0.198 nan 8.240 nan 0.000 0.536 126 P HA 0.120 nan 4.420 nan 0.000 0.268 126 P C -0.666 176.552 177.300 -0.135 0.000 1.205 126 P CA -0.108 62.944 63.100 -0.081 0.000 0.771 126 P CB 0.580 32.262 31.700 -0.030 0.000 0.858 127 M N 2.776 122.194 119.600 -0.303 0.000 2.336 127 M HA 0.438 4.918 4.480 0.001 0.000 0.342 127 M C -0.597 175.425 176.300 -0.464 0.000 1.128 127 M CA -0.431 54.749 55.300 -0.201 0.000 1.016 127 M CB 1.118 33.670 32.600 -0.081 0.000 1.665 127 M HN 0.202 nan 8.290 nan 0.000 0.445 128 F N 1.463 121.473 119.950 0.100 0.000 2.540 128 F HA 0.628 5.155 4.527 0.001 0.000 0.317 128 F C -0.412 175.548 175.800 0.266 0.000 1.104 128 F CA -0.909 57.191 58.000 0.166 0.000 0.913 128 F CB 1.819 40.854 39.000 0.058 0.000 1.170 128 F HN 0.130 nan 8.300 nan 0.000 0.450 129 V N 3.076 123.234 119.914 0.405 0.000 2.444 129 V HA 0.304 4.424 4.120 0.001 0.000 0.294 129 V C -0.184 175.865 176.094 -0.076 0.000 1.022 129 V CA -1.295 61.118 62.300 0.187 0.000 0.850 129 V CB 1.721 33.582 31.823 0.064 0.000 0.992 129 V HN 0.631 nan 8.190 nan 0.000 0.426 130 K N 3.349 123.389 120.400 -0.601 0.000 2.484 130 K HA 0.379 4.700 4.320 0.001 0.000 0.280 130 K C 1.231 177.509 176.600 -0.537 0.000 1.013 130 K CA 1.492 57.003 56.287 -1.294 0.000 1.029 130 K CB 0.204 31.989 32.500 -1.192 0.000 0.902 130 K HN 1.075 nan 8.250 nan 0.000 0.481 131 G N 2.181 110.720 108.800 -0.434 0.000 2.241 131 G HA2 -0.333 3.628 3.960 0.001 0.000 0.244 131 G HA3 -0.333 3.628 3.960 0.001 0.000 0.244 131 G C 0.706 175.535 174.900 -0.117 0.000 0.998 131 G CA 0.486 45.458 45.100 -0.213 0.000 0.621 131 G HN 0.815 nan 8.290 nan 0.000 0.519 132 A N 0.347 123.115 122.820 -0.086 0.000 1.988 132 A HA 0.520 4.840 4.320 0.001 0.000 0.201 132 A C 1.348 178.965 177.584 0.055 0.000 1.410 132 A CA 1.779 53.809 52.037 -0.012 0.000 0.832 132 A CB 0.121 19.118 19.000 -0.005 0.000 0.981 132 A HN 1.306 nan 8.150 nan 0.000 0.492 133 N N -1.779 117.012 118.700 0.151 0.000 2.361 133 N HA 0.109 4.849 4.740 0.001 0.000 0.253 133 N C -0.005 175.804 175.510 0.499 0.000 1.413 133 N CA -0.282 52.923 53.050 0.258 0.000 0.821 133 N CB -0.707 37.896 38.487 0.194 0.000 1.380 133 N HN 0.046 nan 8.380 nan 0.000 0.493 134 F N 2.721 122.735 119.950 0.106 0.000 2.161 134 F HA -0.119 4.409 4.527 0.001 0.000 0.300 134 F C 1.968 177.830 175.800 0.104 0.000 1.089 134 F CA 1.483 59.446 58.000 -0.062 0.000 1.282 134 F CB -0.322 38.371 39.000 -0.512 0.000 1.010 134 F HN 0.222 nan 8.300 nan 0.000 0.485 135 D N -0.522 120.057 120.400 0.299 0.000 2.309 135 D HA -0.179 4.461 4.640 0.001 0.000 0.212 135 D C 1.433 177.884 176.300 0.253 0.000 0.968 135 D CA 0.812 54.964 54.000 0.253 0.000 0.882 135 D CB -0.409 40.488 40.800 0.162 0.000 0.918 135 D HN 0.175 nan 8.370 nan 0.000 0.503 136 K N -0.305 120.297 120.400 0.336 0.000 2.426 136 K HA 0.004 4.324 4.320 0.001 0.000 0.193 136 K C 0.642 177.490 176.600 0.414 0.000 1.028 136 K CA -0.410 56.081 56.287 0.340 0.000 1.047 136 K CB -0.487 32.217 32.500 0.340 0.000 0.821 136 K HN 0.292 nan 8.250 nan 0.000 0.513 137 Y N 1.403 121.802 120.300 0.165 0.000 2.285 137 Y HA 0.111 4.661 4.550 0.001 0.000 0.356 137 Y C 1.328 177.191 175.900 -0.061 0.000 1.267 137 Y CA 0.259 58.228 58.100 -0.219 0.000 1.574 137 Y CB -0.158 37.955 38.460 -0.579 0.000 1.378 137 Y HN 0.104 nan 8.280 nan 0.000 0.679 142 D N 0.638 121.101 120.400 0.104 0.000 2.333 142 D HA 0.058 4.698 4.640 0.001 0.000 0.208 142 D C 0.217 176.554 176.300 0.062 0.000 0.984 142 D CA 0.747 54.791 54.000 0.074 0.000 0.873 142 D CB 0.789 41.614 40.800 0.042 0.000 0.935 142 D HN 0.492 nan 8.370 nan 0.000 0.521 143 I N 1.510 122.133 120.570 0.089 0.000 2.439 143 I HA 0.304 4.474 4.170 0.001 0.000 0.285 143 I C -0.571 175.622 176.117 0.128 0.000 1.021 143 I CA -1.151 60.200 61.300 0.084 0.000 1.091 143 I CB 2.211 40.262 38.000 0.085 0.000 1.242 143 I HN -0.146 nan 8.210 nan 0.000 0.439 144 V N 2.116 122.100 119.914 0.116 0.000 3.102 144 V HA 0.755 4.875 4.120 0.001 0.000 0.312 144 V C -0.545 175.636 176.094 0.144 0.000 1.135 144 V CA -0.620 61.795 62.300 0.192 0.000 1.022 144 V CB 1.962 33.924 31.823 0.231 0.000 1.056 144 V HN 0.666 nan 8.190 nan 0.000 0.436 145 S N 0.774 116.578 115.700 0.174 0.000 2.503 145 S HA 0.433 4.903 4.470 0.001 0.000 0.301 145 S C 0.203 174.901 174.600 0.164 0.000 1.087 145 S CA -0.528 57.756 58.200 0.140 0.000 1.042 145 S CB 1.471 64.739 63.200 0.113 0.000 1.043 145 S HN 1.019 nan 8.310 nan 0.000 0.489 146 N N 2.519 121.313 118.700 0.157 0.000 2.276 146 N HA 0.279 5.019 4.740 0.001 0.000 0.212 146 N C 0.681 176.335 175.510 0.240 0.000 1.127 146 N CA 0.497 53.633 53.050 0.143 0.000 0.834 146 N CB -0.168 38.286 38.487 -0.055 0.000 1.014 146 N HN 0.905 nan 8.380 nan 0.000 0.491 147 A N 0.415 123.368 122.820 0.221 0.000 5.949 147 A HA -0.246 4.075 4.320 0.001 0.000 0.275 147 A C 0.252 178.005 177.584 0.282 0.000 2.055 147 A CA 0.825 52.979 52.037 0.194 0.000 0.713 147 A CB -1.885 17.199 19.000 0.140 0.000 1.146 147 A HN 0.614 nan 8.150 nan 0.000 0.370 148 S N -1.660 114.139 115.700 0.167 0.000 2.747 148 S HA 0.532 5.002 4.470 0.001 0.000 0.300 148 S C 1.405 176.028 174.600 0.038 0.000 1.121 148 S CA 0.214 58.421 58.200 0.012 0.000 0.995 148 S CB 0.969 64.153 63.200 -0.028 0.000 1.113 148 S HN 2.351 nan 8.310 nan 0.000 0.547 149 C N -0.207 119.001 119.300 -0.154 0.000 2.429 149 C HA 0.009 4.469 4.460 0.001 0.000 0.277 149 C C 2.541 177.477 174.990 -0.089 0.000 1.262 149 C CA 1.198 60.239 59.018 0.038 0.000 1.733 149 C CB -2.275 25.541 27.740 0.125 0.000 2.010 149 C HN 0.898 nan 8.230 nan 0.000 0.483 150 T N 1.472 115.982 114.554 -0.074 0.000 2.746 150 T HA -0.124 4.226 4.350 0.001 0.000 0.267 150 T C 1.871 176.437 174.700 -0.224 0.000 1.039 150 T CA 2.385 64.337 62.100 -0.247 0.000 1.142 150 T CB -0.713 68.162 68.868 0.011 0.000 0.866 150 T HN 0.693 nan 8.240 nan 0.000 0.444 151 T N 2.341 116.843 114.554 -0.087 0.000 2.788 151 T HA -0.070 4.281 4.350 0.001 0.000 0.268 151 T C 1.929 176.594 174.700 -0.058 0.000 1.044 151 T CA 0.747 62.816 62.100 -0.053 0.000 1.139 151 T CB -0.319 68.548 68.868 -0.001 0.000 0.867 151 T HN 0.394 nan 8.240 nan 0.000 0.454 152 N N 0.267 118.948 118.700 -0.032 0.000 2.381 152 N HA -0.084 4.656 4.740 0.001 0.000 0.182 152 N C 2.066 177.509 175.510 -0.111 0.000 1.025 152 N CA 0.797 53.836 53.050 -0.020 0.000 0.888 152 N CB -0.166 38.379 38.487 0.097 0.000 0.965 152 N HN 0.408 nan 8.380 nan 0.000 0.438 153 C N 0.022 119.167 119.300 -0.258 0.000 2.538 153 C HA 0.128 4.588 4.460 0.001 0.000 0.281 153 C C 2.608 177.495 174.990 -0.173 0.000 1.320 153 C CA -0.073 58.763 59.018 -0.304 0.000 1.714 153 C CB -1.021 26.266 27.740 -0.755 0.000 2.095 153 C HN 0.320 nan 8.230 nan 0.000 0.497 154 L N 2.215 123.339 121.223 -0.166 0.000 2.056 154 L HA 0.166 4.507 4.340 0.001 0.000 0.207 154 L C 2.666 179.506 176.870 -0.051 0.000 1.078 154 L CA 2.471 57.260 54.840 -0.086 0.000 0.749 154 L CB -1.037 40.976 42.059 -0.076 0.000 0.901 154 L HN 0.390 nan 8.230 nan 0.000 0.433 155 A N 0.197 122.986 122.820 -0.052 0.000 1.865 155 A HA -0.145 4.176 4.320 0.001 0.000 0.217 155 A C 0.158 177.720 177.584 -0.036 0.000 1.191 155 A CA 2.155 54.171 52.037 -0.036 0.000 0.623 155 A CB -2.134 16.848 19.000 -0.030 0.000 0.826 155 A HN 0.429 nan 8.150 nan 0.000 0.444 156 P HA -0.139 nan 4.420 nan 0.000 0.216 156 P C 1.670 178.951 177.300 -0.033 0.000 1.150 156 P CA 1.013 64.084 63.100 -0.048 0.000 0.837 156 P CB -0.052 31.615 31.700 -0.055 0.000 0.786 157 L N -0.283 120.929 121.223 -0.017 0.000 2.005 157 L HA -0.027 4.314 4.340 0.001 0.000 0.207 157 L C 2.257 179.128 176.870 0.001 0.000 1.072 157 L CA 2.067 56.908 54.840 0.002 0.000 0.744 157 L CB -1.586 40.500 42.059 0.044 0.000 0.895 157 L HN -0.128 nan 8.230 nan 0.000 0.433 158 A N -0.376 122.445 122.820 0.001 0.000 1.940 158 A HA -0.306 4.014 4.320 0.001 0.000 0.219 158 A C 2.439 180.023 177.584 -0.001 0.000 1.176 158 A CA 2.181 54.223 52.037 0.008 0.000 0.631 158 A CB -0.694 18.308 19.000 0.002 0.000 0.814 158 A HN 0.560 nan 8.150 nan 0.000 0.446 159 K N -0.404 119.986 120.400 -0.016 0.000 2.025 159 K HA -0.079 4.242 4.320 0.001 0.000 0.207 159 K C 1.754 178.330 176.600 -0.041 0.000 1.049 159 K CA 1.602 57.873 56.287 -0.027 0.000 0.933 159 K CB -0.319 32.162 32.500 -0.032 0.000 0.714 159 K HN 0.179 nan 8.250 nan 0.000 0.438 160 V N 1.740 121.625 119.914 -0.048 0.000 2.332 160 V HA -0.273 3.848 4.120 0.001 0.000 0.248 160 V C 2.366 178.422 176.094 -0.062 0.000 1.055 160 V CA 1.458 63.714 62.300 -0.072 0.000 1.038 160 V CB -0.414 31.360 31.823 -0.081 0.000 0.651 160 V HN 0.358 nan 8.190 nan 0.000 0.450 161 I N 0.548 121.124 120.570 0.010 0.000 2.202 161 I HA -0.179 3.991 4.170 0.001 0.000 0.242 161 I C 2.365 178.534 176.117 0.087 0.000 1.091 161 I CA 1.858 63.236 61.300 0.131 0.000 1.368 161 I CB -1.626 36.460 38.000 0.143 0.000 1.058 161 I HN 0.419 nan 8.210 nan 0.000 0.410 162 N N 1.435 120.153 118.700 0.031 0.000 2.084 162 N HA -0.208 4.532 4.740 0.001 0.000 0.190 162 N C 1.441 176.921 175.510 -0.050 0.000 1.030 162 N CA 1.738 54.795 53.050 0.012 0.000 0.849 162 N CB -0.097 38.394 38.487 0.006 0.000 1.012 162 N HN 0.169 nan 8.380 nan 0.000 0.423 163 D N -0.267 120.081 120.400 -0.087 0.000 2.149 163 D HA -0.118 4.523 4.640 0.001 0.000 0.198 163 D C 1.417 177.583 176.300 -0.223 0.000 0.990 163 D CA 0.889 54.814 54.000 -0.125 0.000 0.839 163 D CB -0.294 40.435 40.800 -0.119 0.000 0.948 163 D HN 0.427 nan 8.370 nan 0.000 0.460 164 N N -0.951 117.517 118.700 -0.388 0.000 2.305 164 N HA -0.008 4.732 4.740 0.001 0.000 0.179 164 N C 1.023 176.005 175.510 -0.880 0.000 1.019 164 N CA 0.626 53.206 53.050 -0.782 0.000 0.869 164 N CB 0.168 37.859 38.487 -1.327 0.000 1.000 164 N HN 0.212 nan 8.380 nan 0.000 0.431 165 F N -0.188 119.751 119.950 -0.018 0.000 2.746 165 F HA 0.385 4.913 4.527 0.001 0.000 0.313 165 F C 0.962 176.765 175.800 0.004 0.000 1.095 165 F CA -0.251 57.746 58.000 -0.005 0.000 1.224 165 F CB 0.227 39.227 39.000 -0.001 0.000 1.060 165 F HN -0.140 nan 8.300 nan 0.000 0.584 166 G N 2.472 111.335 108.800 0.105 0.000 3.429 166 G HA2 -0.232 3.728 3.960 0.001 0.000 0.605 166 G HA3 -0.232 3.728 3.960 0.001 0.000 0.605 166 G C -0.587 174.372 174.900 0.099 0.000 0.973 166 G CA -0.795 44.350 45.100 0.076 0.000 0.774 166 G HN 0.243 nan 8.290 nan 0.000 0.422 167 I N 3.390 124.006 120.570 0.077 0.000 2.337 167 I HA 0.223 4.393 4.170 0.001 0.000 0.291 167 I C 1.768 177.922 176.117 0.061 0.000 1.046 167 I CA -0.669 60.677 61.300 0.077 0.000 1.324 167 I CB 0.877 38.915 38.000 0.063 0.000 1.409 167 I HN 0.503 nan 8.210 nan 0.000 0.494 168 I N 5.242 125.853 120.570 0.068 0.000 2.339 168 I HA -0.047 4.123 4.170 0.001 0.000 0.245 168 I C 0.645 176.792 176.117 0.051 0.000 1.096 168 I CA 0.921 62.253 61.300 0.054 0.000 1.408 168 I CB 0.113 38.146 38.000 0.054 0.000 1.092 168 I HN 0.663 nan 8.210 nan 0.000 0.423 169 E N -0.031 120.209 120.200 0.067 0.000 2.388 169 E HA 0.613 4.963 4.350 0.001 0.000 0.280 169 E C -0.929 175.720 176.600 0.081 0.000 1.019 169 E CA -0.999 55.439 56.400 0.064 0.000 0.806 169 E CB 1.861 31.597 29.700 0.060 0.000 1.246 169 E HN 0.023 nan 8.360 nan 0.000 0.443 170 G N 0.785 109.623 108.800 0.062 0.000 2.718 170 G HA2 0.559 4.520 3.960 0.001 0.000 0.295 170 G HA3 0.559 4.520 3.960 0.001 0.000 0.295 170 G C -2.012 172.912 174.900 0.039 0.000 1.421 170 G CA -0.686 44.447 45.100 0.056 0.000 0.902 170 G HN 0.216 nan 8.290 nan 0.000 0.501 171 L N 1.340 122.582 121.223 0.031 0.000 2.409 171 L HA 0.797 5.137 4.340 0.001 0.000 0.272 171 L C -0.030 176.841 176.870 0.001 0.000 0.980 171 L CA -1.020 53.831 54.840 0.018 0.000 0.826 171 L CB 1.577 43.656 42.059 0.033 0.000 1.268 171 L HN 0.873 nan 8.230 nan 0.000 0.407 172 M N 1.881 121.478 119.600 -0.006 0.000 2.664 172 M HA 0.867 5.347 4.480 0.001 0.000 0.314 172 M C -0.793 175.499 176.300 -0.013 0.000 1.200 172 M CA 0.017 55.311 55.300 -0.010 0.000 0.916 172 M CB 2.291 34.885 32.600 -0.011 0.000 1.717 172 M HN 0.377 nan 8.290 nan 0.000 0.470 173 T N 0.838 115.393 114.554 0.001 0.000 2.886 173 T HA 0.564 4.915 4.350 0.001 0.000 0.292 173 T C -1.207 173.519 174.700 0.043 0.000 1.012 173 T CA -0.615 61.493 62.100 0.014 0.000 0.982 173 T CB 1.789 70.707 68.868 0.082 0.000 1.018 173 T HN 0.817 nan 8.240 nan 0.000 0.451 174 T N 2.347 116.940 114.554 0.064 0.000 2.786 174 T HA 0.509 4.860 4.350 0.001 0.000 0.283 174 T C -0.571 174.227 174.700 0.163 0.000 0.992 174 T CA -0.495 61.681 62.100 0.127 0.000 0.954 174 T CB 0.381 69.377 68.868 0.213 0.000 0.934 174 T HN 0.330 nan 8.240 nan 0.000 0.440 175 V N 7.605 127.593 119.914 0.124 0.000 2.339 175 V HA 0.307 4.427 4.120 0.001 0.000 0.261 175 V C 0.428 176.581 176.094 0.098 0.000 1.058 175 V CA -0.707 61.678 62.300 0.143 0.000 0.897 175 V CB -0.007 31.851 31.823 0.057 0.000 1.052 175 V HN 0.806 nan 8.190 nan 0.000 0.480 176 H N 3.448 122.551 119.070 0.055 0.000 2.463 176 H HA 0.680 5.236 4.556 0.001 0.000 0.332 176 H C 0.161 175.498 175.328 0.015 0.000 1.127 176 H CA -0.131 55.927 56.048 0.016 0.000 1.238 176 H CB 2.107 31.893 29.762 0.040 0.000 1.478 176 H HN 0.681 nan 8.280 nan 0.000 0.499 177 A N 3.217 126.009 122.820 -0.048 0.000 2.386 177 A HA 0.199 4.519 4.320 0.001 0.000 0.246 177 A C 0.344 178.056 177.584 0.213 0.000 1.089 177 A CA -0.225 51.842 52.037 0.050 0.000 0.790 177 A CB -0.037 18.927 19.000 -0.060 0.000 1.042 177 A HN 0.762 nan 8.150 nan 0.000 0.497 178 T N 1.511 116.136 114.554 0.118 0.000 2.940 178 T HA 0.431 4.782 4.350 0.001 0.000 0.309 178 T C 0.768 175.529 174.700 0.102 0.000 1.056 178 T CA 0.866 63.026 62.100 0.101 0.000 1.137 178 T CB 0.145 69.049 68.868 0.058 0.000 0.976 178 T HN 0.980 nan 8.240 nan 0.000 0.547 179 T N -0.997 113.604 114.554 0.079 0.000 2.910 179 T HA 0.663 5.014 4.350 0.001 0.000 0.287 179 T C 1.501 176.223 174.700 0.037 0.000 1.050 179 T CA -0.494 61.643 62.100 0.062 0.000 1.011 179 T CB 1.378 70.273 68.868 0.045 0.000 1.195 179 T HN 0.431 nan 8.240 nan 0.000 0.540 180 A N 0.322 123.160 122.820 0.030 0.000 2.131 180 A HA 0.031 4.351 4.320 0.001 0.000 0.220 180 A C 2.167 179.764 177.584 0.021 0.000 1.158 180 A CA 1.856 53.908 52.037 0.025 0.000 0.665 180 A CB -1.589 17.424 19.000 0.021 0.000 0.795 180 A HN 0.889 nan 8.150 nan 0.000 0.460 181 T N 0.134 114.697 114.554 0.015 0.000 2.951 181 T HA -0.025 4.326 4.350 0.001 0.000 0.268 181 T C 1.085 175.796 174.700 0.019 0.000 1.073 181 T CA 0.752 62.860 62.100 0.013 0.000 1.134 181 T CB -0.077 68.790 68.868 -0.001 0.000 0.884 181 T HN 0.670 nan 8.240 nan 0.000 0.479 182 Q N 0.830 120.642 119.800 0.020 0.000 2.407 182 Q HA 0.279 4.619 4.340 0.001 0.000 0.214 182 Q C -0.159 175.855 176.000 0.022 0.000 1.043 182 Q CA -0.276 55.541 55.803 0.023 0.000 0.983 182 Q CB 0.562 29.316 28.738 0.027 0.000 1.211 182 Q HN 0.020 nan 8.270 nan 0.000 0.564 183 K N 0.574 120.985 120.400 0.019 0.000 2.203 183 K HA 0.196 4.516 4.320 0.001 0.000 0.251 183 K C 0.738 177.347 176.600 0.014 0.000 0.944 183 K CA -0.239 56.057 56.287 0.014 0.000 0.829 183 K CB 1.589 34.093 32.500 0.006 0.000 1.125 183 K HN 0.786 nan 8.250 nan 0.000 0.430 184 T N -2.417 112.145 114.554 0.013 0.000 2.985 184 T HA 0.064 4.414 4.350 0.001 0.000 0.266 184 T C 0.966 175.670 174.700 0.007 0.000 1.076 184 T CA 0.366 62.473 62.100 0.012 0.000 1.135 184 T CB 0.152 69.027 68.868 0.012 0.000 0.890 184 T HN 0.215 nan 8.240 nan 0.000 0.480 185 V N 1.130 121.046 119.914 0.002 0.000 3.114 185 V HA 0.317 4.437 4.120 0.001 0.000 0.308 185 V C -1.386 174.702 176.094 -0.010 0.000 1.168 185 V CA -1.263 61.035 62.300 -0.003 0.000 1.015 185 V CB 2.247 34.067 31.823 -0.005 0.000 1.050 185 V HN 0.179 nan 8.190 nan 0.000 0.433 186 D N 3.011 123.402 120.400 -0.016 0.000 2.536 186 D HA 0.381 5.021 4.640 0.001 0.000 0.260 186 D C 0.353 176.627 176.300 -0.043 0.000 1.270 186 D CA 1.239 55.221 54.000 -0.029 0.000 0.934 186 D CB 0.578 41.357 40.800 -0.035 0.000 1.129 186 D HN 0.838 nan 8.370 nan 0.000 0.533 187 G N 1.948 110.718 108.800 -0.049 0.000 2.798 187 G HA2 0.609 4.569 3.960 0.001 0.000 0.286 187 G HA3 0.609 4.569 3.960 0.001 0.000 0.286 187 G C -2.865 171.975 174.900 -0.101 0.000 1.389 187 G CA -1.293 43.770 45.100 -0.062 0.000 0.894 187 G HN 0.145 nan 8.290 nan 0.000 0.488 188 P HA 0.379 nan 4.420 nan 0.000 0.271 188 P C -0.456 176.751 177.300 -0.155 0.000 1.216 188 P CA 0.065 63.028 63.100 -0.229 0.000 0.771 188 P CB 1.507 33.077 31.700 -0.216 0.000 0.864 189 S N 1.464 117.049 115.700 -0.192 0.000 2.689 189 S HA 0.126 4.597 4.470 0.001 0.000 0.151 189 S C 0.827 175.476 174.600 0.081 0.000 1.155 189 S CA -0.475 57.723 58.200 -0.002 0.000 1.144 189 S CB -0.701 62.522 63.200 0.039 0.000 1.526 189 S HN 0.410 nan 8.310 nan 0.000 0.419 190 H N 2.217 121.370 119.070 0.138 0.000 2.319 190 H HA -0.126 4.430 4.556 0.001 0.000 0.297 190 H C 2.069 177.566 175.328 0.282 0.000 1.097 190 H CA 1.849 58.036 56.048 0.232 0.000 1.285 190 H CB 0.069 29.914 29.762 0.139 0.000 1.368 190 H HN 0.554 nan 8.280 nan 0.000 0.495 191 K N 1.052 121.627 120.400 0.291 0.000 2.148 191 K HA -0.133 4.187 4.320 0.001 0.000 0.204 191 K C -0.094 176.571 176.600 0.107 0.000 1.050 191 K CA 1.467 57.846 56.287 0.155 0.000 0.942 191 K CB 0.284 32.844 32.500 0.100 0.000 0.724 191 K HN 0.143 nan 8.250 nan 0.000 0.446 192 D N -0.812 119.689 120.400 0.169 0.000 2.328 192 D HA 0.072 4.712 4.640 0.001 0.000 0.243 192 D C 0.106 176.562 176.300 0.260 0.000 1.324 192 D CA -0.628 53.447 54.000 0.124 0.000 0.966 192 D CB 0.076 40.913 40.800 0.061 0.000 1.324 192 D HN -0.011 nan 8.370 nan 0.000 0.549 193 W N 2.761 124.053 121.300 -0.014 0.000 2.321 193 W HA -0.085 4.575 4.660 0.001 0.000 0.306 193 W C 1.929 178.437 176.519 -0.019 0.000 1.217 193 W CA 0.691 58.022 57.345 -0.024 0.000 1.257 193 W CB -0.621 28.827 29.460 -0.019 0.000 1.145 193 W HN 0.462 nan 8.180 nan 0.000 0.509 194 R N -0.722 119.911 120.500 0.222 0.000 2.120 194 R HA -0.049 4.291 4.340 0.001 0.000 0.234 194 R C 2.408 178.762 176.300 0.089 0.000 1.123 194 R CA 1.316 57.493 56.100 0.128 0.000 0.975 194 R CB -1.153 29.201 30.300 0.089 0.000 0.866 194 R HN 0.227 nan 8.270 nan 0.000 0.446 195 G N 0.080 108.930 108.800 0.084 0.000 2.559 195 G HA2 -0.131 3.830 3.960 0.001 0.000 0.216 195 G HA3 -0.131 3.830 3.960 0.001 0.000 0.216 195 G C 1.193 176.121 174.900 0.046 0.000 1.126 195 G CA 0.612 45.746 45.100 0.056 0.000 0.778 195 G HN 0.441 nan 8.290 nan 0.000 0.543 196 G N -0.182 108.646 108.800 0.046 0.000 2.939 196 G HA2 0.110 4.071 3.960 0.001 0.000 0.210 196 G HA3 0.110 4.071 3.960 0.001 0.000 0.210 196 G C 0.857 175.758 174.900 0.001 0.000 1.160 196 G CA -0.522 44.584 45.100 0.010 0.000 0.770 196 G HN 0.133 nan 8.290 nan 0.000 0.543 197 R N 0.871 121.382 120.500 0.018 0.000 2.594 197 R HA 0.246 4.587 4.340 0.001 0.000 0.272 197 R C 0.853 177.162 176.300 0.015 0.000 1.074 197 R CA -0.516 55.592 56.100 0.013 0.000 1.105 197 R CB 0.023 30.340 30.300 0.029 0.000 1.008 197 R HN 0.079 nan 8.270 nan 0.000 0.472 198 G N 1.014 109.819 108.800 0.009 0.000 2.097 198 G HA2 0.067 4.027 3.960 0.001 0.000 0.256 198 G HA3 0.067 4.027 3.960 0.001 0.000 0.256 198 G C 1.116 176.027 174.900 0.019 0.000 1.082 198 G CA 0.393 45.499 45.100 0.010 0.000 0.956 198 G HN 0.704 nan 8.290 nan 0.000 0.420 199 A N 2.847 125.679 122.820 0.021 0.000 1.902 199 A HA -0.088 4.233 4.320 0.001 0.000 0.217 199 A C 2.734 180.334 177.584 0.026 0.000 1.181 199 A CA 2.361 54.415 52.037 0.028 0.000 0.623 199 A CB -0.502 18.515 19.000 0.029 0.000 0.818 199 A HN 1.378 nan 8.150 nan 0.000 0.443 200 S N -0.928 114.784 115.700 0.019 0.000 2.453 200 S HA -0.120 4.351 4.470 0.001 0.000 0.231 200 S C 1.672 176.280 174.600 0.013 0.000 1.005 200 S CA 1.194 59.403 58.200 0.016 0.000 0.949 200 S CB -0.288 62.919 63.200 0.011 0.000 0.774 200 S HN 0.679 nan 8.310 nan 0.000 0.510 201 Q N 0.724 120.532 119.800 0.013 0.000 2.408 201 Q HA 0.328 4.668 4.340 0.001 0.000 0.205 201 Q C -0.128 175.880 176.000 0.014 0.000 0.919 201 Q CA 0.166 55.975 55.803 0.010 0.000 0.932 201 Q CB 0.266 29.008 28.738 0.008 0.000 1.058 201 Q HN 0.537 nan 8.270 nan 0.000 0.517 202 N N 0.003 118.716 118.700 0.022 0.000 2.405 202 N HA 0.416 5.157 4.740 0.001 0.000 0.285 202 N C -1.122 174.411 175.510 0.038 0.000 1.262 202 N CA -0.565 52.502 53.050 0.028 0.000 0.773 202 N CB 1.959 40.468 38.487 0.037 0.000 1.490 202 N HN -0.054 nan 8.380 nan 0.000 0.486 203 I N 1.844 122.437 120.570 0.039 0.000 2.321 203 I HA 0.367 4.537 4.170 0.001 0.000 0.291 203 I C -0.258 175.929 176.117 0.117 0.000 0.998 203 I CA -0.371 60.963 61.300 0.057 0.000 1.227 203 I CB 0.792 38.781 38.000 -0.018 0.000 1.368 203 I HN 0.245 nan 8.210 nan 0.000 0.466 204 I N 8.768 129.435 120.570 0.160 0.000 2.382 204 I HA 0.326 4.497 4.170 0.001 0.000 0.285 204 I C -2.375 173.849 176.117 0.180 0.000 1.007 204 I CA -2.054 59.336 61.300 0.149 0.000 1.142 204 I CB 1.523 39.579 38.000 0.093 0.000 1.289 204 I HN 0.214 nan 8.210 nan 0.000 0.453 205 P HA 0.090 nan 4.420 nan 0.000 0.268 205 P C -0.560 176.705 177.300 -0.059 0.000 1.205 205 P CA 0.104 63.211 63.100 0.012 0.000 0.771 205 P CB 0.891 32.612 31.700 0.034 0.000 0.858 206 S N 1.618 117.225 115.700 -0.156 0.000 2.579 206 S HA 0.562 5.032 4.470 0.001 0.000 0.272 206 S C -0.766 173.748 174.600 -0.143 0.000 1.141 206 S CA -0.539 57.593 58.200 -0.112 0.000 0.843 206 S CB 0.839 63.989 63.200 -0.082 0.000 1.122 206 S HN 0.228 nan 8.310 nan 0.000 0.468 207 S N 1.407 117.043 115.700 -0.105 0.000 2.632 207 S HA 0.766 5.237 4.470 0.001 0.000 0.271 207 S C -0.438 174.108 174.600 -0.089 0.000 1.260 207 S CA -0.429 57.712 58.200 -0.098 0.000 1.010 207 S CB 1.491 64.644 63.200 -0.078 0.000 0.965 207 S HN 0.763 nan 8.310 nan 0.000 0.534 208 T N -0.084 114.423 114.554 -0.078 0.000 3.041 208 T HA 0.526 4.876 4.350 0.001 0.000 0.321 208 T C 0.514 175.185 174.700 -0.048 0.000 1.184 208 T CA -0.322 61.740 62.100 -0.063 0.000 1.050 208 T CB 1.016 69.849 68.868 -0.059 0.000 1.159 208 T HN 0.631 nan 8.240 nan 0.000 0.469 209 G N 1.474 110.251 108.800 -0.039 0.000 3.088 209 G HA2 0.413 4.373 3.960 0.001 0.000 0.217 209 G HA3 0.413 4.373 3.960 0.001 0.000 0.217 209 G C 1.521 176.406 174.900 -0.025 0.000 1.159 209 G CA 0.619 45.701 45.100 -0.030 0.000 0.760 209 G HN 0.960 nan 8.290 nan 0.000 0.550 210 A N 1.251 124.056 122.820 -0.025 0.000 1.948 210 A HA 0.135 4.456 4.320 0.001 0.000 0.220 210 A C 2.720 180.290 177.584 -0.023 0.000 1.177 210 A CA 2.289 54.314 52.037 -0.021 0.000 0.636 210 A CB -0.541 18.447 19.000 -0.019 0.000 0.815 210 A HN 0.678 nan 8.150 nan 0.000 0.449 211 A N -0.791 122.015 122.820 -0.023 0.000 1.898 211 A HA -0.105 4.216 4.320 0.001 0.000 0.216 211 A C 2.156 179.730 177.584 -0.016 0.000 1.181 211 A CA 1.741 53.766 52.037 -0.020 0.000 0.620 211 A CB -0.393 18.595 19.000 -0.019 0.000 0.819 211 A HN 0.488 nan 8.150 nan 0.000 0.442 212 K N -0.429 119.961 120.400 -0.017 0.000 2.057 212 K HA -0.053 4.268 4.320 0.001 0.000 0.206 212 K C 2.113 178.704 176.600 -0.015 0.000 1.050 212 K CA 0.976 57.254 56.287 -0.015 0.000 0.935 212 K CB -0.272 32.218 32.500 -0.016 0.000 0.715 212 K HN 0.405 nan 8.250 nan 0.000 0.439 213 A N 0.738 123.548 122.820 -0.016 0.000 2.131 213 A HA -0.108 4.212 4.320 0.001 0.000 0.220 213 A C 2.065 179.638 177.584 -0.017 0.000 1.158 213 A CA 1.186 53.214 52.037 -0.015 0.000 0.665 213 A CB -0.436 18.557 19.000 -0.010 0.000 0.795 213 A HN 0.134 nan 8.150 nan 0.000 0.460 214 V N -0.300 119.604 119.914 -0.017 0.000 2.515 214 V HA -0.171 3.950 4.120 0.001 0.000 0.250 214 V C 2.726 178.810 176.094 -0.017 0.000 1.058 214 V CA 1.742 64.032 62.300 -0.017 0.000 1.064 214 V CB -1.263 30.550 31.823 -0.015 0.000 0.675 214 V HN 0.614 nan 8.190 nan 0.000 0.461 215 G N -0.263 108.528 108.800 -0.015 0.000 2.470 215 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 215 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 215 G C 1.612 176.499 174.900 -0.022 0.000 1.121 215 G CA 0.550 45.641 45.100 -0.015 0.000 0.766 215 G HN 0.506 nan 8.290 nan 0.000 0.553 216 K N -0.155 120.227 120.400 -0.030 0.000 2.314 216 K HA 0.103 4.424 4.320 0.001 0.000 0.198 216 K C 2.375 178.935 176.600 -0.066 0.000 1.045 216 K CA 0.919 57.178 56.287 -0.046 0.000 0.988 216 K CB 0.340 32.811 32.500 -0.049 0.000 0.783 216 K HN 0.369 nan 8.250 nan 0.000 0.484 217 V N -1.942 117.941 119.914 -0.052 0.000 3.471 217 V HA 0.215 4.335 4.120 0.001 0.000 0.258 217 V C 0.651 176.731 176.094 -0.022 0.000 1.192 217 V CA 0.224 62.492 62.300 -0.053 0.000 1.116 217 V CB -0.095 31.710 31.823 -0.029 0.000 0.792 217 V HN 0.030 nan 8.190 nan 0.000 0.459 218 L N 0.846 122.058 121.223 -0.018 0.000 2.481 218 L HA 0.432 4.773 4.340 0.001 0.000 0.255 218 L C -2.048 174.817 176.870 -0.010 0.000 1.192 218 L CA -1.326 53.509 54.840 -0.008 0.000 0.924 218 L CB 1.925 43.980 42.059 -0.007 0.000 1.179 218 L HN 0.004 nan 8.230 nan 0.000 0.491 219 P HA -0.244 nan 4.420 nan 0.000 0.217 219 P C 1.395 178.692 177.300 -0.005 0.000 1.151 219 P CA 1.213 64.308 63.100 -0.009 0.000 0.849 219 P CB 0.199 31.894 31.700 -0.008 0.000 0.787 220 E N -0.037 120.161 120.200 -0.003 0.000 2.331 220 E HA -0.160 4.190 4.350 0.001 0.000 0.199 220 E C 1.393 177.993 176.600 0.001 0.000 1.008 220 E CA 1.099 57.498 56.400 -0.001 0.000 0.843 220 E CB -0.989 28.710 29.700 -0.002 0.000 0.761 220 E HN 0.342 nan 8.360 nan 0.000 0.507 221 L N 0.968 122.191 121.223 -0.000 0.000 2.728 221 L HA 0.176 4.516 4.340 0.001 0.000 0.238 221 L C 0.773 177.643 176.870 0.001 0.000 1.143 221 L CA -0.504 54.338 54.840 0.003 0.000 0.937 221 L CB -0.063 41.997 42.059 0.002 0.000 1.225 221 L HN -0.044 nan 8.230 nan 0.000 0.507 222 N N 1.233 119.932 118.700 -0.002 0.000 2.454 222 N HA 0.043 4.783 4.740 0.001 0.000 0.260 222 N C 1.198 176.708 175.510 -0.001 0.000 1.218 222 N CA 1.395 54.442 53.050 -0.004 0.000 0.904 222 N CB 1.109 39.593 38.487 -0.006 0.000 1.065 222 N HN 0.330 nan 8.380 nan 0.000 0.462 223 G N 3.084 111.883 108.800 -0.001 0.000 2.184 223 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 223 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 223 G C 0.793 175.696 174.900 0.005 0.000 0.975 223 G CA 0.651 45.751 45.100 0.001 0.000 0.642 223 G HN 0.667 nan 8.290 nan 0.000 0.536 224 K N -0.806 119.598 120.400 0.008 0.000 2.355 224 K HA 0.513 4.833 4.320 0.001 0.000 0.198 224 K C 0.538 177.148 176.600 0.018 0.000 1.039 224 K CA 0.186 56.483 56.287 0.015 0.000 1.075 224 K CB 0.643 33.154 32.500 0.019 0.000 0.870 224 K HN 0.379 nan 8.250 nan 0.000 0.540 225 L N -0.272 120.957 121.223 0.010 0.000 2.422 225 L HA 0.447 4.787 4.340 0.001 0.000 0.264 225 L C -0.504 176.366 176.870 -0.000 0.000 0.984 225 L CA -0.682 54.163 54.840 0.008 0.000 0.819 225 L CB 2.484 44.545 42.059 0.005 0.000 1.330 225 L HN -0.190 nan 8.230 nan 0.000 0.410 226 T N 0.295 114.848 114.554 -0.002 0.000 2.739 226 T HA 0.847 5.197 4.350 0.001 0.000 0.303 226 T C -0.924 173.766 174.700 -0.016 0.000 1.389 226 T CA 0.186 62.280 62.100 -0.011 0.000 1.001 226 T CB 2.086 70.947 68.868 -0.012 0.000 1.436 226 T HN 0.955 nan 8.240 nan 0.000 0.500 227 G N 0.713 109.496 108.800 -0.029 0.000 2.494 227 G HA2 0.644 4.604 3.960 0.001 0.000 0.308 227 G HA3 0.644 4.604 3.960 0.001 0.000 0.308 227 G C -1.504 173.354 174.900 -0.070 0.000 1.263 227 G CA -0.147 44.929 45.100 -0.041 0.000 0.840 227 G HN 1.078 nan 8.290 nan 0.000 0.479 228 M N -1.935 117.606 119.600 -0.099 0.000 3.331 228 M HA 0.911 5.391 4.480 0.001 0.000 0.281 228 M C -0.870 175.315 176.300 -0.193 0.000 1.338 228 M CA -0.918 54.284 55.300 -0.164 0.000 0.827 228 M CB 1.611 34.069 32.600 -0.236 0.000 1.674 228 M HN 1.775 nan 8.290 nan 0.000 0.477 229 A N 0.248 122.902 122.820 -0.277 0.000 2.527 229 A HA 0.928 5.248 4.320 0.001 0.000 0.293 229 A C -2.098 175.258 177.584 -0.379 0.000 1.117 229 A CA -0.559 51.350 52.037 -0.213 0.000 0.723 229 A CB 1.518 20.468 19.000 -0.082 0.000 1.313 229 A HN 0.674 nan 8.150 nan 0.000 0.411 230 F N 1.324 121.294 119.950 0.034 0.000 2.539 230 F HA 0.487 5.014 4.527 0.001 0.000 0.328 230 F C 0.379 176.210 175.800 0.052 0.000 1.148 230 F CA -0.543 57.475 58.000 0.029 0.000 0.940 230 F CB 1.840 40.852 39.000 0.019 0.000 1.194 230 F HN 0.408 nan 8.300 nan 0.000 0.438 231 R N 3.031 123.659 120.500 0.214 0.000 2.265 231 R HA 0.642 4.982 4.340 0.001 0.000 0.314 231 R C -0.493 175.894 176.300 0.146 0.000 1.053 231 R CA -0.448 55.749 56.100 0.161 0.000 0.931 231 R CB 1.338 31.694 30.300 0.093 0.000 1.024 231 R HN 0.515 nan 8.270 nan 0.000 0.457 232 V N 0.385 120.373 119.914 0.123 0.000 3.113 232 V HA 0.562 4.683 4.120 0.001 0.000 0.316 232 V C -2.344 173.786 176.094 0.061 0.000 1.125 232 V CA -2.716 59.632 62.300 0.080 0.000 1.026 232 V CB 2.205 34.064 31.823 0.061 0.000 1.080 232 V HN 0.442 nan 8.190 nan 0.000 0.444 233 P HA 0.179 nan 4.420 nan 0.000 0.246 233 P C -0.168 177.146 177.300 0.024 0.000 1.675 233 P CA 0.552 63.670 63.100 0.030 0.000 0.908 233 P CB -0.891 30.821 31.700 0.020 0.000 1.890 234 T N -3.627 110.944 114.554 0.028 0.000 2.893 234 T HA 0.446 4.796 4.350 0.001 0.000 0.291 234 T C -2.151 172.556 174.700 0.012 0.000 1.028 234 T CA -2.370 59.739 62.100 0.015 0.000 0.995 234 T CB 2.353 71.232 68.868 0.017 0.000 1.051 234 T HN -0.174 nan 8.240 nan 0.000 0.470 235 P HA 0.111 nan 4.420 nan 0.000 0.227 235 P C 0.013 177.302 177.300 -0.018 0.000 1.161 235 P CA 0.630 63.723 63.100 -0.012 0.000 0.788 235 P CB 0.117 31.798 31.700 -0.032 0.000 0.822 236 N N -1.750 116.933 118.700 -0.028 0.000 3.127 236 N HA 0.319 5.060 4.740 0.001 0.000 0.239 236 N C -1.898 173.585 175.510 -0.045 0.000 1.407 236 N CA -0.357 52.674 53.050 -0.032 0.000 0.891 236 N CB 1.159 39.627 38.487 -0.032 0.000 1.447 236 N HN -0.277 nan 8.380 nan 0.000 0.507 237 V N 0.134 119.998 119.914 -0.083 0.000 3.345 237 V HA -0.091 4.029 4.120 0.001 0.000 0.481 237 V C -0.617 175.348 176.094 -0.215 0.000 0.682 237 V CA 0.374 62.614 62.300 -0.101 0.000 2.024 237 V CB -1.489 30.361 31.823 0.044 0.000 2.475 237 V HN 0.790 nan 8.190 nan 0.000 0.501 238 S N 2.296 117.686 115.700 -0.516 0.000 2.745 238 S HA 0.935 5.405 4.470 0.001 0.000 0.306 238 S C -0.523 173.776 174.600 -0.502 0.000 1.137 238 S CA -0.298 57.521 58.200 -0.635 0.000 0.900 238 S CB 2.557 65.058 63.200 -1.165 0.000 1.176 238 S HN 1.703 nan 8.310 nan 0.000 0.520 239 V N 1.667 121.390 119.914 -0.318 0.000 2.777 239 V HA 0.682 4.803 4.120 0.001 0.000 0.306 239 V C -1.009 175.040 176.094 -0.075 0.000 1.112 239 V CA -0.657 61.450 62.300 -0.322 0.000 0.917 239 V CB 1.736 33.013 31.823 -0.910 0.000 1.018 239 V HN 0.848 nan 8.190 nan 0.000 0.426 240 V N 3.767 123.681 119.914 0.001 0.000 2.539 240 V HA 0.742 4.862 4.120 0.001 0.000 0.292 240 V C -0.627 175.404 176.094 -0.105 0.000 1.045 240 V CA -0.084 62.214 62.300 -0.004 0.000 0.945 240 V CB 1.748 33.573 31.823 0.003 0.000 0.993 240 V HN 0.970 nan 8.190 nan 0.000 0.464 241 D N 4.796 125.155 120.400 -0.069 0.000 2.461 241 D HA 0.355 4.995 4.640 0.001 0.000 0.240 241 D C -1.186 175.086 176.300 -0.046 0.000 1.094 241 D CA -0.331 53.620 54.000 -0.081 0.000 0.868 241 D CB 1.543 42.307 40.800 -0.061 0.000 1.062 241 D HN 0.675 nan 8.370 nan 0.000 0.530 242 L N 3.699 124.897 121.223 -0.042 0.000 2.280 242 L HA 0.489 4.829 4.340 0.001 0.000 0.287 242 L C -0.665 176.177 176.870 -0.045 0.000 1.023 242 L CA -0.145 54.681 54.840 -0.024 0.000 0.819 242 L CB 1.628 43.690 42.059 0.004 0.000 1.212 242 L HN 0.199 nan 8.230 nan 0.000 0.420 243 T N 5.597 120.112 114.554 -0.066 0.000 2.753 243 T HA 0.590 4.940 4.350 0.001 0.000 0.297 243 T C -0.290 174.358 174.700 -0.086 0.000 0.981 243 T CA -0.384 61.628 62.100 -0.148 0.000 0.956 243 T CB 0.639 69.400 68.868 -0.179 0.000 0.936 243 T HN 0.495 nan 8.240 nan 0.000 0.463 244 V N 1.708 121.576 119.914 -0.077 0.000 2.864 244 V HA 0.717 4.838 4.120 0.001 0.000 0.314 244 V C -0.268 175.913 176.094 0.146 0.000 1.073 244 V CA -1.557 60.770 62.300 0.044 0.000 0.956 244 V CB 2.072 33.929 31.823 0.058 0.000 1.023 244 V HN 0.749 nan 8.190 nan 0.000 0.435 245 R N 2.265 122.900 120.500 0.226 0.000 2.343 245 R HA 0.630 4.970 4.340 0.001 0.000 0.320 245 R C -1.579 174.817 176.300 0.159 0.000 0.956 245 R CA -0.726 55.543 56.100 0.281 0.000 0.836 245 R CB 1.281 31.719 30.300 0.230 0.000 1.151 245 R HN 0.695 nan 8.270 nan 0.000 0.450 246 L N 3.504 124.814 121.223 0.144 0.000 2.334 246 L HA 0.213 4.553 4.340 0.001 0.000 0.277 246 L C 1.446 178.377 176.870 0.101 0.000 1.075 246 L CA 0.342 55.254 54.840 0.119 0.000 0.804 246 L CB 1.440 43.556 42.059 0.096 0.000 1.174 246 L HN 0.774 nan 8.230 nan 0.000 0.438 247 E N 1.973 122.235 120.200 0.104 0.000 2.033 247 E HA -0.044 4.306 4.350 0.001 0.000 0.189 247 E C -0.109 176.543 176.600 0.086 0.000 0.979 247 E CA 0.832 57.279 56.400 0.079 0.000 0.802 247 E CB 0.389 30.130 29.700 0.069 0.000 0.763 247 E HN 0.490 nan 8.360 nan 0.000 0.449 248 K N 0.831 121.306 120.400 0.125 0.000 2.201 248 K HA 0.395 4.715 4.320 0.001 0.000 0.278 248 K C -0.717 175.962 176.600 0.132 0.000 1.027 248 K CA -0.467 55.901 56.287 0.136 0.000 0.909 248 K CB 1.777 34.386 32.500 0.182 0.000 1.062 248 K HN 0.090 nan 8.250 nan 0.000 0.465 249 A N 2.164 125.034 122.820 0.083 0.000 2.511 249 A HA 0.464 4.784 4.320 0.001 0.000 0.242 249 A C -0.284 177.305 177.584 0.009 0.000 1.069 249 A CA -0.048 52.013 52.037 0.040 0.000 0.763 249 A CB 0.119 19.140 19.000 0.035 0.000 1.001 249 A HN 0.753 nan 8.150 nan 0.000 0.498 250 A N 2.374 125.133 122.820 -0.101 0.000 2.488 250 A HA 0.712 5.033 4.320 0.001 0.000 0.298 250 A C 0.107 177.585 177.584 -0.176 0.000 1.044 250 A CA 0.046 51.938 52.037 -0.241 0.000 0.693 250 A CB 0.745 19.241 19.000 -0.840 0.000 1.272 250 A HN 1.644 nan 8.150 nan 0.000 0.402 251 T N -0.601 113.892 114.554 -0.100 0.000 2.882 251 T HA 0.324 4.674 4.350 0.001 0.000 0.287 251 T C 0.894 175.581 174.700 -0.022 0.000 1.014 251 T CA 0.028 62.117 62.100 -0.019 0.000 1.049 251 T CB 0.376 69.257 68.868 0.021 0.000 1.001 251 T HN 0.624 nan 8.240 nan 0.000 0.525 252 Y N 0.953 121.226 120.300 -0.044 0.000 2.256 252 Y HA -0.095 4.456 4.550 0.001 0.000 0.288 252 Y C 2.453 178.370 175.900 0.029 0.000 1.155 252 Y CA 1.764 59.859 58.100 -0.008 0.000 1.203 252 Y CB -0.234 38.239 38.460 0.022 0.000 0.980 252 Y HN 0.687 nan 8.280 nan 0.000 0.530 253 E N 0.026 120.263 120.200 0.062 0.000 2.150 253 E HA -0.208 4.143 4.350 0.001 0.000 0.193 253 E C 2.031 178.614 176.600 -0.028 0.000 0.985 253 E CA 1.320 57.739 56.400 0.032 0.000 0.814 253 E CB -0.220 29.519 29.700 0.065 0.000 0.752 253 E HN 0.666 nan 8.360 nan 0.000 0.466 254 Q N -0.152 119.619 119.800 -0.048 0.000 2.137 254 Q HA 0.048 4.388 4.340 0.001 0.000 0.198 254 Q C 2.318 178.295 176.000 -0.038 0.000 0.960 254 Q CA 0.584 56.376 55.803 -0.018 0.000 0.847 254 Q CB 0.080 28.820 28.738 0.005 0.000 0.915 254 Q HN 0.261 nan 8.270 nan 0.000 0.448 255 I N 0.735 121.165 120.570 -0.233 0.000 2.252 255 I HA -0.291 3.880 4.170 0.001 0.000 0.245 255 I C 2.028 178.009 176.117 -0.226 0.000 1.102 255 I CA 1.233 62.371 61.300 -0.269 0.000 1.385 255 I CB -0.141 37.612 38.000 -0.411 0.000 1.064 255 I HN 0.119 nan 8.210 nan 0.000 0.414 256 K N 0.890 121.146 120.400 -0.239 0.000 2.063 256 K HA -0.171 4.149 4.320 0.001 0.000 0.208 256 K C 2.267 178.795 176.600 -0.119 0.000 1.048 256 K CA 1.606 57.857 56.287 -0.060 0.000 0.928 256 K CB -0.315 32.238 32.500 0.089 0.000 0.713 256 K HN 0.314 nan 8.250 nan 0.000 0.442 257 A N 1.419 124.182 122.820 -0.096 0.000 1.908 257 A HA -0.160 4.161 4.320 0.001 0.000 0.218 257 A C 2.363 179.873 177.584 -0.124 0.000 1.181 257 A CA 1.979 53.951 52.037 -0.109 0.000 0.627 257 A CB -0.772 18.204 19.000 -0.040 0.000 0.818 257 A HN 0.355 nan 8.150 nan 0.000 0.445 258 A N -0.638 122.148 122.820 -0.056 0.000 1.873 258 A HA 0.016 4.336 4.320 0.001 0.000 0.215 258 A C 2.242 179.738 177.584 -0.147 0.000 1.186 258 A CA 1.788 53.789 52.037 -0.059 0.000 0.616 258 A CB -0.971 18.071 19.000 0.070 0.000 0.823 258 A HN 0.400 nan 8.150 nan 0.000 0.442 259 V N 0.353 120.134 119.914 -0.221 0.000 2.295 259 V HA -0.271 3.849 4.120 0.001 0.000 0.246 259 V C 2.546 178.493 176.094 -0.246 0.000 1.049 259 V CA 2.396 64.523 62.300 -0.288 0.000 1.024 259 V CB -0.690 30.758 31.823 -0.625 0.000 0.648 259 V HN 0.702 nan 8.190 nan 0.000 0.447 260 K N 0.327 120.464 120.400 -0.440 0.000 2.097 260 K HA -0.181 4.140 4.320 0.001 0.000 0.206 260 K C 2.153 178.575 176.600 -0.297 0.000 1.049 260 K CA 1.540 57.448 56.287 -0.631 0.000 0.933 260 K CB -0.316 31.586 32.500 -0.996 0.000 0.717 260 K HN 0.431 nan 8.250 nan 0.000 0.442 261 A N 0.940 123.626 122.820 -0.223 0.000 1.902 261 A HA -0.076 4.244 4.320 0.001 0.000 0.217 261 A C 2.319 179.837 177.584 -0.110 0.000 1.181 261 A CA 1.775 53.727 52.037 -0.142 0.000 0.623 261 A CB -0.780 18.148 19.000 -0.119 0.000 0.818 261 A HN 0.474 nan 8.150 nan 0.000 0.443 262 A N -0.226 122.527 122.820 -0.112 0.000 1.930 262 A HA 0.217 4.538 4.320 0.001 0.000 0.217 262 A C 2.466 180.014 177.584 -0.060 0.000 1.175 262 A CA 1.870 53.857 52.037 -0.084 0.000 0.627 262 A CB -0.911 18.035 19.000 -0.089 0.000 0.815 262 A HN 1.021 nan 8.150 nan 0.000 0.443 263 A N -0.021 122.769 122.820 -0.051 0.000 1.933 263 A HA -0.150 4.170 4.320 0.001 0.000 0.218 263 A C 1.819 179.398 177.584 -0.009 0.000 1.175 263 A CA 1.608 53.644 52.037 -0.002 0.000 0.628 263 A CB -0.404 18.633 19.000 0.061 0.000 0.814 263 A HN 0.640 nan 8.150 nan 0.000 0.444 264 E N -0.967 119.211 120.200 -0.036 0.000 2.474 264 E HA 0.178 4.529 4.350 0.001 0.000 0.194 264 E C 1.404 177.985 176.600 -0.032 0.000 1.041 264 E CA 0.202 56.584 56.400 -0.029 0.000 0.874 264 E CB 0.215 29.889 29.700 -0.044 0.000 0.914 264 E HN 0.572 nan 8.360 nan 0.000 0.498 265 G N 1.795 110.571 108.800 -0.041 0.000 3.110 265 G HA2 -0.080 3.880 3.960 0.001 0.000 0.207 265 G HA3 -0.080 3.880 3.960 0.001 0.000 0.207 265 G C 0.958 175.836 174.900 -0.038 0.000 1.841 265 G CA 0.170 45.246 45.100 -0.039 0.000 0.751 265 G HN 0.190 nan 8.290 nan 0.000 0.771 266 E N -0.170 120.004 120.200 -0.044 0.000 2.209 266 E HA -0.096 4.254 4.350 0.001 0.000 0.196 266 E C 1.772 178.341 176.600 -0.051 0.000 0.993 266 E CA 1.280 57.653 56.400 -0.044 0.000 0.819 266 E CB -0.195 29.477 29.700 -0.047 0.000 0.745 266 E HN 0.374 nan 8.360 nan 0.000 0.477 267 M N 0.705 120.274 119.600 -0.052 0.000 2.576 267 M HA 0.196 4.676 4.480 0.001 0.000 0.322 267 M C -0.081 176.194 176.300 -0.041 0.000 1.184 267 M CA -0.476 54.790 55.300 -0.057 0.000 0.967 267 M CB 0.589 33.155 32.600 -0.058 0.000 1.372 267 M HN -0.117 nan 8.290 nan 0.000 0.509 268 K N 1.037 121.417 120.400 -0.033 0.000 2.453 268 K HA 0.161 4.481 4.320 0.001 0.000 0.280 268 K C 1.128 177.715 176.600 -0.021 0.000 1.045 268 K CA 1.562 57.839 56.287 -0.017 0.000 1.059 268 K CB 0.105 32.596 32.500 -0.015 0.000 0.901 268 K HN 0.460 nan 8.250 nan 0.000 0.475 269 G N 1.887 110.684 108.800 -0.005 0.000 2.234 269 G HA2 -0.265 3.695 3.960 0.001 0.000 0.235 269 G HA3 -0.265 3.695 3.960 0.001 0.000 0.235 269 G C 0.544 175.430 174.900 -0.022 0.000 0.997 269 G CA 0.184 45.278 45.100 -0.009 0.000 0.623 269 G HN 0.457 nan 8.290 nan 0.000 0.514 270 V N -0.167 119.725 119.914 -0.037 0.000 2.721 270 V HA 0.518 4.639 4.120 0.001 0.000 0.236 270 V C 0.959 177.045 176.094 -0.012 0.000 1.116 270 V CA 1.366 63.634 62.300 -0.054 0.000 1.148 270 V CB 0.286 32.044 31.823 -0.108 0.000 0.886 270 V HN 0.369 nan 8.190 nan 0.000 0.490 271 L N 1.096 122.319 121.223 -0.001 0.000 2.296 271 L HA 0.794 5.134 4.340 0.001 0.000 0.286 271 L C 0.169 177.088 176.870 0.082 0.000 1.023 271 L CA 0.191 55.054 54.840 0.038 0.000 0.812 271 L CB 0.754 42.823 42.059 0.016 0.000 1.223 271 L HN 0.168 nan 8.230 nan 0.000 0.421 272 G N 3.147 112.026 108.800 0.131 0.000 2.552 272 G HA2 0.474 4.434 3.960 0.001 0.000 0.324 272 G HA3 0.474 4.434 3.960 0.001 0.000 0.324 272 G C -2.124 172.952 174.900 0.292 0.000 1.217 272 G CA -0.384 44.827 45.100 0.184 0.000 0.989 272 G HN 0.590 nan 8.290 nan 0.000 0.490 273 Y N -0.543 119.856 120.300 0.165 0.000 2.470 273 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 273 Y C -0.526 175.500 175.900 0.210 0.000 1.021 273 Y CA -0.670 57.564 58.100 0.223 0.000 1.025 273 Y CB 2.533 41.086 38.460 0.155 0.000 1.266 273 Y HN 0.767 nan 8.280 nan 0.000 0.448 274 T N 4.194 118.576 114.554 -0.286 0.000 2.923 274 T HA 0.372 4.723 4.350 0.001 0.000 0.311 274 T C -0.645 173.883 174.700 -0.287 0.000 1.183 274 T CA -0.453 61.565 62.100 -0.137 0.000 1.020 274 T CB 1.570 70.486 68.868 0.080 0.000 1.165 274 T HN 0.855 nan 8.240 nan 0.000 0.482 275 E N 1.479 121.620 120.200 -0.099 0.000 2.660 275 E HA 0.176 4.526 4.350 0.001 0.000 0.216 275 E C -0.692 175.911 176.600 0.005 0.000 0.986 275 E CA -0.397 55.978 56.400 -0.042 0.000 1.037 275 E CB 0.607 30.338 29.700 0.052 0.000 1.041 275 E HN 0.530 nan 8.360 nan 0.000 0.480 276 D N 1.075 121.478 120.400 0.004 0.000 2.383 276 D HA 0.073 4.713 4.640 0.001 0.000 0.248 276 D C -0.375 175.924 176.300 -0.001 0.000 1.170 276 D CA -0.079 53.919 54.000 -0.002 0.000 0.977 276 D CB 0.811 41.597 40.800 -0.023 0.000 1.120 276 D HN -0.102 nan 8.370 nan 0.000 0.481 277 D N 0.290 120.682 120.400 -0.014 0.000 2.713 277 D HA 0.145 4.785 4.640 0.001 0.000 0.229 277 D C -0.009 176.266 176.300 -0.040 0.000 1.136 277 D CA -0.208 53.787 54.000 -0.009 0.000 1.010 277 D CB 0.035 40.828 40.800 -0.013 0.000 1.084 277 D HN 0.082 nan 8.370 nan 0.000 0.495 278 V N -0.883 119.004 119.914 -0.044 0.000 2.953 278 V HA 0.625 4.746 4.120 0.001 0.000 0.304 278 V C 0.535 176.527 176.094 -0.170 0.000 1.073 278 V CA -0.735 61.465 62.300 -0.165 0.000 1.064 278 V CB 1.268 32.956 31.823 -0.224 0.000 1.047 278 V HN 0.121 nan 8.190 nan 0.000 0.478 279 V N -0.109 119.599 119.914 -0.343 0.000 3.158 279 V HA 0.634 4.755 4.120 0.001 0.000 0.311 279 V C 1.328 177.048 176.094 -0.622 0.000 1.181 279 V CA 0.039 62.142 62.300 -0.327 0.000 1.054 279 V CB 0.870 32.608 31.823 -0.140 0.000 1.085 279 V HN 1.304 nan 8.190 nan 0.000 0.446 280 S N 0.456 115.848 115.700 -0.512 0.000 2.372 280 S HA -0.282 4.189 4.470 0.001 0.000 0.227 280 S C 1.789 176.256 174.600 -0.222 0.000 1.044 280 S CA 2.516 60.498 58.200 -0.363 0.000 1.050 280 S CB -1.636 61.592 63.200 0.047 0.000 0.901 280 S HN 1.747 nan 8.310 nan 0.000 0.447 281 T N -0.430 114.005 114.554 -0.197 0.000 2.977 281 T HA -0.070 4.281 4.350 0.001 0.000 0.271 281 T C 1.097 175.642 174.700 -0.258 0.000 1.105 281 T CA 1.273 63.272 62.100 -0.169 0.000 1.116 281 T CB -0.635 68.154 68.868 -0.131 0.000 0.878 281 T HN 0.350 nan 8.240 nan 0.000 0.509 282 D N 0.449 120.574 120.400 -0.457 0.000 2.371 282 D HA 0.053 4.693 4.640 0.001 0.000 0.221 282 D C 0.415 176.179 176.300 -0.893 0.000 0.986 282 D CA 0.591 54.182 54.000 -0.681 0.000 0.899 282 D CB -0.152 40.121 40.800 -0.878 0.000 0.902 282 D HN 0.519 nan 8.370 nan 0.000 0.530 283 F N -0.172 119.651 119.950 -0.212 0.000 2.688 283 F HA 0.168 4.696 4.527 0.001 0.000 0.310 283 F C 0.672 176.449 175.800 -0.038 0.000 1.098 283 F CA -0.914 57.015 58.000 -0.119 0.000 1.228 283 F CB -0.253 38.670 39.000 -0.129 0.000 1.042 283 F HN -0.298 nan 8.300 nan 0.000 0.557 284 N N 0.962 119.688 118.700 0.043 0.000 2.416 284 N HA 0.384 5.125 4.740 0.001 0.000 0.265 284 N C 0.986 176.570 175.510 0.123 0.000 1.195 284 N CA 1.328 54.433 53.050 0.092 0.000 0.943 284 N CB 0.391 38.889 38.487 0.017 0.000 1.115 284 N HN 0.440 nan 8.380 nan 0.000 0.481 285 G N 2.095 111.005 108.800 0.183 0.000 2.179 285 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 285 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 285 G C 0.010 174.963 174.900 0.089 0.000 0.990 285 G CA 0.005 45.175 45.100 0.116 0.000 0.646 285 G HN 0.693 nan 8.290 nan 0.000 0.517 286 E N 0.695 120.978 120.200 0.138 0.000 2.415 286 E HA 0.462 4.813 4.350 0.001 0.000 0.263 286 E C 1.376 178.051 176.600 0.125 0.000 0.995 286 E CA 0.551 57.050 56.400 0.165 0.000 0.915 286 E CB 1.162 31.039 29.700 0.296 0.000 0.951 286 E HN 0.203 nan 8.360 nan 0.000 0.449 287 V N 3.692 123.665 119.914 0.098 0.000 2.599 287 V HA -0.068 4.052 4.120 0.001 0.000 0.245 287 V C 0.718 176.854 176.094 0.069 0.000 1.046 287 V CA 0.383 62.723 62.300 0.067 0.000 1.065 287 V CB 0.066 31.914 31.823 0.041 0.000 0.703 287 V HN 0.745 nan 8.190 nan 0.000 0.464 288 C N 1.974 121.325 119.300 0.084 0.000 2.657 288 C HA 0.184 4.644 4.460 0.001 0.000 0.420 288 C C 2.256 177.296 174.990 0.083 0.000 1.323 288 C CA 0.578 59.638 59.018 0.070 0.000 1.894 288 C CB 0.529 28.321 27.740 0.087 0.000 2.681 288 C HN 0.672 nan 8.230 nan 0.000 0.613 289 T N -1.143 113.442 114.554 0.052 0.000 3.113 289 T HA 0.050 4.401 4.350 0.001 0.000 0.256 289 T C 0.491 175.220 174.700 0.049 0.000 1.131 289 T CA 0.400 62.537 62.100 0.061 0.000 1.074 289 T CB 0.067 68.943 68.868 0.013 0.000 0.944 289 T HN 0.631 nan 8.240 nan 0.000 0.516 290 S N 0.577 116.306 115.700 0.048 0.000 2.706 290 S HA 0.502 4.972 4.470 0.001 0.000 0.270 290 S C -1.311 173.337 174.600 0.079 0.000 1.163 290 S CA -0.680 57.549 58.200 0.048 0.000 1.042 290 S CB 1.201 64.410 63.200 0.015 0.000 1.079 290 S HN 0.143 nan 8.310 nan 0.000 0.474 291 V N 6.050 125.999 119.914 0.057 0.000 2.313 291 V HA 0.446 4.567 4.120 0.001 0.000 0.278 291 V C -0.129 176.040 176.094 0.126 0.000 1.017 291 V CA -0.701 61.641 62.300 0.070 0.000 0.823 291 V CB 0.551 32.322 31.823 -0.085 0.000 1.010 291 V HN 0.857 nan 8.190 nan 0.000 0.443 292 F N 4.427 124.401 119.950 0.041 0.000 2.541 292 F HA 0.219 4.746 4.527 0.000 0.000 0.378 292 F C 0.685 176.478 175.800 -0.012 0.000 1.068 292 F CA -0.051 57.961 58.000 0.021 0.000 1.199 292 F CB 0.522 39.566 39.000 0.073 0.000 1.091 292 F HN 0.510 nan 8.300 nan 0.000 0.555 293 D N 5.884 125.987 120.400 -0.495 0.000 2.456 293 D HA 0.266 4.906 4.640 0.001 0.000 0.219 293 D C 0.839 176.771 176.300 -0.613 0.000 1.126 293 D CA 0.268 54.082 54.000 -0.309 0.000 0.890 293 D CB 1.298 42.077 40.800 -0.034 0.000 1.025 293 D HN 0.731 nan 8.370 nan 0.000 0.511 294 A N 4.763 127.298 122.820 -0.474 0.000 1.883 294 A HA -0.216 4.104 4.320 0.001 0.000 0.217 294 A C 1.920 179.518 177.584 0.023 0.000 1.186 294 A CA 1.370 53.290 52.037 -0.196 0.000 0.624 294 A CB -0.163 18.779 19.000 -0.096 0.000 0.822 294 A HN 0.564 nan 8.150 nan 0.000 0.444 295 K N -0.443 119.948 120.400 -0.015 0.000 2.288 295 K HA 0.135 4.456 4.320 0.001 0.000 0.201 295 K C 2.075 178.653 176.600 -0.037 0.000 1.048 295 K CA 0.747 57.041 56.287 0.011 0.000 0.956 295 K CB -0.178 32.331 32.500 0.015 0.000 0.746 295 K HN 0.450 nan 8.250 nan 0.000 0.461 296 A N 1.776 124.557 122.820 -0.065 0.000 1.930 296 A HA 0.074 4.395 4.320 0.001 0.000 0.215 296 A C 1.448 178.951 177.584 -0.135 0.000 1.176 296 A CA 0.814 52.801 52.037 -0.082 0.000 0.632 296 A CB -0.641 18.319 19.000 -0.068 0.000 0.819 296 A HN 0.314 nan 8.150 nan 0.000 0.445 297 G N -0.887 107.828 108.800 -0.142 0.000 2.664 297 G HA2 0.413 4.373 3.960 0.001 0.000 0.242 297 G HA3 0.413 4.373 3.960 0.001 0.000 0.242 297 G C -0.454 174.238 174.900 -0.347 0.000 1.225 297 G CA 0.137 45.161 45.100 -0.126 0.000 0.849 297 G HN 0.641 nan 8.290 nan 0.000 0.581 298 I N -0.236 120.137 120.570 -0.328 0.000 2.775 298 I HA 0.625 4.796 4.170 0.001 0.000 0.295 298 I C -0.429 175.524 176.117 -0.272 0.000 1.287 298 I CA -0.973 60.088 61.300 -0.399 0.000 1.029 298 I CB 1.997 39.855 38.000 -0.236 0.000 1.282 298 I HN 0.720 nan 8.210 nan 0.000 0.426 299 A N 6.782 129.451 122.820 -0.253 0.000 2.330 299 A HA 0.513 4.833 4.320 0.001 0.000 0.327 299 A C 0.069 177.626 177.584 -0.044 0.000 1.155 299 A CA -0.625 51.365 52.037 -0.079 0.000 0.803 299 A CB 1.569 20.587 19.000 0.030 0.000 1.208 299 A HN 0.907 nan 8.150 nan 0.000 0.477 300 L N 0.992 122.225 121.223 0.016 0.000 2.202 300 L HA 0.112 4.452 4.340 0.001 0.000 0.205 300 L C 0.427 177.347 176.870 0.084 0.000 1.083 300 L CA 1.622 56.506 54.840 0.073 0.000 0.790 300 L CB -0.144 42.037 42.059 0.203 0.000 0.942 300 L HN 1.062 nan 8.230 nan 0.000 0.452 301 N N -3.879 114.886 118.700 0.108 0.000 3.277 301 N HA 0.076 4.816 4.740 0.001 0.000 0.278 301 N C -0.373 175.185 175.510 0.081 0.000 1.544 301 N CA -0.547 52.553 53.050 0.085 0.000 0.869 301 N CB -0.006 38.530 38.487 0.082 0.000 1.584 301 N HN -0.308 nan 8.380 nan 0.000 0.564 302 D N -1.098 119.335 120.400 0.056 0.000 2.378 302 D HA -0.005 4.635 4.640 0.001 0.000 0.222 302 D C -0.178 176.144 176.300 0.036 0.000 0.980 302 D CA 1.146 55.165 54.000 0.032 0.000 0.907 302 D CB -0.444 40.368 40.800 0.020 0.000 0.899 302 D HN 0.540 nan 8.370 nan 0.000 0.527 303 N N -1.119 117.631 118.700 0.084 0.000 2.194 303 N HA 0.120 4.861 4.740 0.001 0.000 0.231 303 N C -0.948 174.702 175.510 0.233 0.000 1.247 303 N CA -0.237 52.878 53.050 0.109 0.000 0.884 303 N CB 1.004 39.537 38.487 0.077 0.000 1.146 303 N HN -0.096 nan 8.380 nan 0.000 0.516 304 F N 1.810 121.764 119.950 0.007 0.000 2.831 304 F HA 0.449 4.976 4.527 0.000 0.000 0.346 304 F C -0.973 174.839 175.800 0.021 0.000 1.224 304 F CA -1.313 56.695 58.000 0.014 0.000 1.048 304 F CB 0.790 39.795 39.000 0.009 0.000 1.339 304 F HN -0.193 nan 8.300 nan 0.000 0.514 305 V N 2.088 121.908 119.914 -0.158 0.000 3.130 305 V HA 0.681 4.801 4.120 0.001 0.000 0.310 305 V C -1.446 174.532 176.094 -0.194 0.000 1.158 305 V CA -1.130 61.091 62.300 -0.132 0.000 1.029 305 V CB 2.122 33.975 31.823 0.051 0.000 1.057 305 V HN 0.697 nan 8.190 nan 0.000 0.436 306 K N 2.280 122.604 120.400 -0.126 0.000 2.358 306 K HA 0.748 5.069 4.320 0.001 0.000 0.260 306 K C -1.574 175.027 176.600 0.002 0.000 0.956 306 K CA -0.692 55.529 56.287 -0.110 0.000 0.834 306 K CB 1.493 33.902 32.500 -0.151 0.000 1.102 306 K HN 0.840 nan 8.250 nan 0.000 0.431 307 L N 3.991 125.233 121.223 0.031 0.000 2.334 307 L HA 0.570 4.911 4.340 0.001 0.000 0.276 307 L C -0.769 176.078 176.870 -0.039 0.000 1.014 307 L CA -1.361 53.541 54.840 0.103 0.000 0.815 307 L CB 2.002 44.212 42.059 0.253 0.000 1.268 307 L HN 0.304 nan 8.230 nan 0.000 0.428 308 V N 1.423 121.229 119.914 -0.181 0.000 2.487 308 V HA 0.511 4.632 4.120 0.001 0.000 0.298 308 V C -0.314 175.574 176.094 -0.345 0.000 1.028 308 V CA -0.342 61.782 62.300 -0.294 0.000 0.860 308 V CB 1.792 33.403 31.823 -0.354 0.000 0.991 308 V HN 0.786 nan 8.190 nan 0.000 0.427 309 S N 3.829 119.351 115.700 -0.296 0.000 2.571 309 S HA 0.686 5.157 4.470 0.001 0.000 0.284 309 S C -1.449 173.002 174.600 -0.248 0.000 1.128 309 S CA -0.543 57.546 58.200 -0.185 0.000 0.970 309 S CB 0.860 64.068 63.200 0.014 0.000 1.039 309 S HN 0.551 nan 8.310 nan 0.000 0.485 310 W N 3.866 125.047 121.300 -0.198 0.000 2.448 310 W HA 0.645 5.305 4.660 0.000 0.000 0.339 310 W C -0.577 175.874 176.519 -0.114 0.000 1.124 310 W CA -0.399 56.763 57.345 -0.305 0.000 1.262 310 W CB 0.884 29.760 29.460 -0.974 0.000 1.251 310 W HN 0.667 nan 8.180 nan 0.000 0.597 311 Y N -0.425 119.905 120.300 0.049 0.000 2.436 311 Y HA 0.257 4.807 4.550 0.001 0.000 0.327 311 Y C -1.165 174.787 175.900 0.087 0.000 1.138 311 Y CA -2.066 56.057 58.100 0.038 0.000 1.042 311 Y CB 0.618 39.093 38.460 0.025 0.000 1.302 311 Y HN 0.343 nan 8.280 nan 0.000 0.439 312 D N 4.177 124.677 120.400 0.167 0.000 2.374 312 D HA 0.038 4.678 4.640 0.001 0.000 0.240 312 D C 0.730 177.124 176.300 0.156 0.000 1.229 312 D CA 0.067 54.138 54.000 0.119 0.000 0.895 312 D CB 0.506 41.412 40.800 0.176 0.000 1.046 312 D HN 0.821 nan 8.370 nan 0.000 0.498 313 N N 3.229 121.955 118.700 0.045 0.000 2.417 313 N HA -0.207 4.534 4.740 0.001 0.000 0.187 313 N C 0.665 176.280 175.510 0.174 0.000 1.027 313 N CA 1.010 54.156 53.050 0.159 0.000 0.891 313 N CB 0.150 38.646 38.487 0.015 0.000 0.956 313 N HN 0.586 nan 8.380 nan 0.000 0.442 314 E N 0.145 120.443 120.200 0.163 0.000 2.110 314 E HA 0.038 4.388 4.350 0.001 0.000 0.193 314 E C 1.642 178.329 176.600 0.146 0.000 0.950 314 E CA 0.898 57.397 56.400 0.164 0.000 0.840 314 E CB 0.003 29.823 29.700 0.199 0.000 0.809 314 E HN 0.278 nan 8.360 nan 0.000 0.465 315 T N 0.711 115.325 114.554 0.100 0.000 2.701 315 T HA -0.090 4.260 4.350 0.001 0.000 0.263 315 T C 1.936 176.691 174.700 0.092 0.000 1.040 315 T CA 1.217 63.340 62.100 0.038 0.000 1.147 315 T CB -0.676 68.186 68.868 -0.011 0.000 0.865 315 T HN 0.307 nan 8.240 nan 0.000 0.426 316 G N 0.274 109.160 108.800 0.143 0.000 2.480 316 G HA2 -0.281 3.679 3.960 0.001 0.000 0.216 316 G HA3 -0.281 3.679 3.960 0.001 0.000 0.216 316 G C 1.377 176.359 174.900 0.136 0.000 1.200 316 G CA 0.993 46.174 45.100 0.136 0.000 0.782 316 G HN 0.501 nan 8.290 nan 0.000 0.554 317 Y N 2.011 122.360 120.300 0.082 0.000 2.114 317 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 317 Y C 3.220 179.154 175.900 0.057 0.000 1.165 317 Y CA 2.155 60.298 58.100 0.073 0.000 1.148 317 Y CB -0.307 38.211 38.460 0.096 0.000 0.972 317 Y HN 0.239 nan 8.280 nan 0.000 0.504 318 S N 0.364 116.161 115.700 0.162 0.000 2.382 318 S HA -0.205 4.265 4.470 0.001 0.000 0.228 318 S C 1.764 176.353 174.600 -0.018 0.000 1.027 318 S CA 1.296 59.535 58.200 0.065 0.000 0.991 318 S CB -0.415 62.838 63.200 0.087 0.000 0.823 318 S HN 0.572 nan 8.310 nan 0.000 0.469 319 N N 0.799 119.494 118.700 -0.009 0.000 2.188 319 N HA -0.037 4.704 4.740 0.001 0.000 0.184 319 N C 1.457 176.939 175.510 -0.048 0.000 1.018 319 N CA 0.914 53.950 53.050 -0.022 0.000 0.858 319 N CB -0.082 38.401 38.487 -0.006 0.000 0.989 319 N HN 0.174 nan 8.380 nan 0.000 0.426 320 K N 0.800 121.148 120.400 -0.086 0.000 2.217 320 K HA 0.053 4.373 4.320 0.001 0.000 0.202 320 K C 1.927 178.466 176.600 -0.102 0.000 1.051 320 K CA 0.162 56.389 56.287 -0.100 0.000 0.952 320 K CB -0.493 31.920 32.500 -0.146 0.000 0.736 320 K HN -0.046 nan 8.250 nan 0.000 0.453 321 V N 0.712 120.506 119.914 -0.200 0.000 2.427 321 V HA -0.196 3.925 4.120 0.001 0.000 0.248 321 V C 1.861 177.908 176.094 -0.080 0.000 1.051 321 V CA 1.221 63.420 62.300 -0.168 0.000 1.048 321 V CB -0.333 31.395 31.823 -0.158 0.000 0.666 321 V HN 0.183 nan 8.190 nan 0.000 0.456 322 L N -0.284 120.904 121.223 -0.058 0.000 2.141 322 L HA -0.106 4.235 4.340 0.001 0.000 0.209 322 L C 2.207 179.066 176.870 -0.019 0.000 1.094 322 L CA 1.749 56.563 54.840 -0.043 0.000 0.763 322 L CB -1.507 40.529 42.059 -0.038 0.000 0.908 322 L HN 0.363 nan 8.230 nan 0.000 0.437 323 D N -0.625 119.787 120.400 0.020 0.000 2.117 323 D HA -0.166 4.475 4.640 0.001 0.000 0.198 323 D C 2.236 178.625 176.300 0.149 0.000 0.982 323 D CA 0.771 54.831 54.000 0.099 0.000 0.828 323 D CB 0.031 40.903 40.800 0.121 0.000 0.967 323 D HN 0.131 nan 8.370 nan 0.000 0.464 324 L N 0.894 122.176 121.223 0.097 0.000 2.093 324 L HA -0.049 4.291 4.340 0.001 0.000 0.208 324 L C 2.118 178.846 176.870 -0.237 0.000 1.085 324 L CA 1.159 55.880 54.840 -0.199 0.000 0.755 324 L CB -0.440 41.508 42.059 -0.184 0.000 0.904 324 L HN -0.012 nan 8.230 nan 0.000 0.435 325 I N -0.624 119.858 120.570 -0.147 0.000 2.226 325 I HA -0.308 3.862 4.170 0.001 0.000 0.245 325 I C 2.520 178.552 176.117 -0.142 0.000 1.100 325 I CA 1.187 62.393 61.300 -0.156 0.000 1.374 325 I CB -0.564 37.366 38.000 -0.117 0.000 1.057 325 I HN 0.350 nan 8.210 nan 0.000 0.413 326 A N -0.299 122.471 122.820 -0.084 0.000 1.898 326 A HA -0.263 4.057 4.320 0.001 0.000 0.216 326 A C 2.321 179.862 177.584 -0.072 0.000 1.181 326 A CA 1.524 53.527 52.037 -0.057 0.000 0.620 326 A CB -1.005 17.991 19.000 -0.007 0.000 0.819 326 A HN 0.493 nan 8.150 nan 0.000 0.442 327 H N 0.558 119.502 119.070 -0.211 0.000 2.293 327 H HA -0.116 4.440 4.556 0.001 0.000 0.300 327 H C 1.969 177.051 175.328 -0.410 0.000 1.082 327 H CA 1.973 57.842 56.048 -0.300 0.000 1.308 327 H CB -0.160 29.305 29.762 -0.495 0.000 1.375 327 H HN 0.570 nan 8.280 nan 0.000 0.495 328 I N -0.910 119.274 120.570 -0.642 0.000 3.334 328 I HA -0.019 4.151 4.170 0.001 0.000 0.282 328 I C 0.829 176.751 176.117 -0.325 0.000 1.313 328 I CA 0.981 61.806 61.300 -0.790 0.000 1.396 328 I CB 0.086 37.549 38.000 -0.894 0.000 1.054 328 I HN -0.016 nan 8.210 nan 0.000 0.495 329 S N 0.221 115.773 115.700 -0.246 0.000 2.559 329 S HA 0.249 4.719 4.470 0.001 0.000 0.226 329 S C 0.674 175.206 174.600 -0.113 0.000 1.000 329 S CA -0.507 57.607 58.200 -0.143 0.000 0.948 329 S CB 0.140 63.267 63.200 -0.121 0.000 0.870 329 S HN 0.391 nan 8.310 nan 0.000 0.497 330 K N 0.000 120.315 120.400 -0.142 0.000 2.780 330 K HA 0.000 4.320 4.320 0.001 0.000 0.191 330 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 330 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543