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 2nw9_1_A DATA FIRST_RESID 20 DATA SEQUENCE GRLTYGGYLR LDQLLSAQQP LSEPAHHDEM LFIIQHQTSE LWLKLLAHEL DATA SEQUENCE RAAIVHLQRD EVWQCRKVLA RSKQVLRQLT EQWSVLETLT PSEYMGFRDV DATA SEQUENCE LGPSSGFQSL QYRYIEFLLG NKNPQMLQVF AYDPAGQARL REVLEAPSLY DATA SEQUENCE EEFLRYLARF GHAIPQQYQA RDWTAAHVAD DTLRPVFERI YENTDRYWRE DATA SEQUENCE YSLCEDLVDV ETQFQLWRFR HMRTVMRVIG FKRGTGGSSG VGFLQQALAL DATA SEQUENCE TFFPELFDVR TSVGV 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 20 G C 0.000 174.919 174.900 0.031 0.000 0.946 20 G CA 0.000 45.113 45.100 0.021 0.000 0.502 21 R N 0.144 120.672 120.500 0.046 0.000 2.437 21 R HA 0.418 4.761 4.340 0.005 0.000 0.257 21 R C 1.646 178.024 176.300 0.131 0.000 0.927 21 R CA -0.051 56.100 56.100 0.084 0.000 1.078 21 R CB 0.121 30.469 30.300 0.080 0.000 1.161 21 R HN 0.380 nan 8.270 nan 0.000 0.529 22 L N 0.818 122.084 121.223 0.072 0.000 2.607 22 L HA 0.116 4.460 4.340 0.005 0.000 0.228 22 L C 0.806 177.703 176.870 0.044 0.000 1.123 22 L CA 0.221 55.084 54.840 0.039 0.000 0.890 22 L CB 0.146 42.214 42.059 0.016 0.000 1.103 22 L HN 0.020 nan 8.230 nan 0.000 0.468 23 T N -4.735 109.863 114.554 0.073 0.000 2.874 23 T HA 0.059 4.412 4.350 0.005 0.000 0.281 23 T C 0.840 175.625 174.700 0.140 0.000 0.994 23 T CA -0.426 61.730 62.100 0.094 0.000 1.015 23 T CB 1.211 70.129 68.868 0.084 0.000 1.028 23 T HN 0.099 nan 8.240 nan 0.000 0.523 24 Y N 1.767 122.093 120.300 0.044 0.000 2.097 24 Y HA -0.001 4.552 4.550 0.005 0.000 0.282 24 Y C 2.522 178.471 175.900 0.081 0.000 1.152 24 Y CA 2.298 60.435 58.100 0.063 0.000 1.136 24 Y CB -0.919 37.560 38.460 0.032 0.000 0.975 24 Y HN 0.807 nan 8.280 nan 0.000 0.498 25 G N -0.965 107.919 108.800 0.140 0.000 2.422 25 G HA2 -0.160 3.803 3.960 0.005 0.000 0.218 25 G HA3 -0.160 3.803 3.960 0.005 0.000 0.218 25 G C 1.789 176.672 174.900 -0.027 0.000 1.140 25 G CA 0.639 45.755 45.100 0.025 0.000 0.775 25 G HN 0.616 nan 8.290 nan 0.000 0.545 26 G N -0.189 108.623 108.800 0.019 0.000 2.394 26 G HA2 -0.198 3.765 3.960 0.005 0.000 0.215 26 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 26 G C 1.609 176.506 174.900 -0.005 0.000 1.165 26 G CA 0.985 46.090 45.100 0.007 0.000 0.784 26 G HN 0.385 nan 8.290 nan 0.000 0.535 27 Y N 1.248 121.489 120.300 -0.097 0.000 2.145 27 Y HA 0.008 4.561 4.550 0.005 0.000 0.286 27 Y C 2.240 178.049 175.900 -0.151 0.000 1.145 27 Y CA 1.295 59.328 58.100 -0.112 0.000 1.148 27 Y CB -0.184 38.208 38.460 -0.113 0.000 0.981 27 Y HN 0.087 nan 8.280 nan 0.000 0.507 28 L N 0.425 121.475 121.223 -0.288 0.000 2.599 28 L HA 0.035 4.378 4.340 0.005 0.000 0.230 28 L C 0.379 177.086 176.870 -0.272 0.000 1.141 28 L CA 0.189 54.805 54.840 -0.373 0.000 0.877 28 L CB -0.248 41.588 42.059 -0.372 0.000 1.009 28 L HN 0.045 nan 8.230 nan 0.000 0.447 29 R N 0.211 120.588 120.500 -0.206 0.000 3.322 29 R HA -0.197 4.146 4.340 0.005 0.000 0.253 29 R C 0.979 177.208 176.300 -0.118 0.000 0.987 29 R CA 0.406 56.420 56.100 -0.144 0.000 0.666 29 R CB -2.470 27.736 30.300 -0.155 0.000 1.072 29 R HN 0.433 nan 8.270 nan 0.000 0.447 30 L N -0.906 120.255 121.223 -0.104 0.000 2.191 30 L HA -0.182 4.161 4.340 0.005 0.000 0.212 30 L C 1.666 178.509 176.870 -0.046 0.000 1.103 30 L CA 1.578 56.375 54.840 -0.073 0.000 0.769 30 L CB -0.216 41.819 42.059 -0.041 0.000 0.908 30 L HN 0.120 nan 8.230 nan 0.000 0.438 31 D N -0.340 120.037 120.400 -0.038 0.000 2.149 31 D HA -0.238 4.405 4.640 0.005 0.000 0.198 31 D C 2.223 178.502 176.300 -0.035 0.000 0.990 31 D CA 1.107 55.090 54.000 -0.027 0.000 0.839 31 D CB 0.071 40.858 40.800 -0.022 0.000 0.948 31 D HN 0.343 nan 8.370 nan 0.000 0.460 32 Q N -0.450 119.320 119.800 -0.049 0.000 2.123 32 Q HA -0.035 4.308 4.340 0.005 0.000 0.196 32 Q C 2.068 178.034 176.000 -0.057 0.000 0.958 32 Q CA 0.373 56.145 55.803 -0.052 0.000 0.841 32 Q CB -0.038 28.663 28.738 -0.062 0.000 0.915 32 Q HN 0.232 nan 8.270 nan 0.000 0.455 33 L N 0.561 121.741 121.223 -0.072 0.000 2.056 33 L HA -0.078 4.266 4.340 0.005 0.000 0.207 33 L C 1.708 178.542 176.870 -0.060 0.000 1.078 33 L CA 1.476 56.269 54.840 -0.078 0.000 0.749 33 L CB -0.064 41.934 42.059 -0.102 0.000 0.901 33 L HN 0.269 nan 8.230 nan 0.000 0.433 34 L N -0.775 120.420 121.223 -0.047 0.000 2.627 34 L HA 0.100 4.443 4.340 0.005 0.000 0.232 34 L C 1.320 178.175 176.870 -0.026 0.000 1.150 34 L CA 0.618 55.438 54.840 -0.033 0.000 0.917 34 L CB -0.540 41.507 42.059 -0.020 0.000 1.104 34 L HN 0.415 nan 8.230 nan 0.000 0.445 35 S N -2.018 113.665 115.700 -0.028 0.000 2.650 35 S HA 0.266 4.739 4.470 0.005 0.000 0.240 35 S C 1.262 175.849 174.600 -0.023 0.000 1.007 35 S CA 0.148 58.335 58.200 -0.022 0.000 0.984 35 S CB 0.720 63.908 63.200 -0.020 0.000 0.910 35 S HN 0.192 nan 8.310 nan 0.000 0.509 36 A N 0.557 123.361 122.820 -0.028 0.000 2.307 36 A HA 0.415 4.738 4.320 0.005 0.000 0.218 36 A C 0.342 177.913 177.584 -0.022 0.000 1.228 36 A CA -0.157 51.865 52.037 -0.026 0.000 0.857 36 A CB -0.080 18.900 19.000 -0.034 0.000 0.897 36 A HN 0.444 nan 8.150 nan 0.000 0.495 37 Q N 0.805 120.592 119.800 -0.022 0.000 2.430 37 Q HA 0.452 4.795 4.340 0.005 0.000 0.245 37 Q C -0.963 175.026 176.000 -0.017 0.000 1.021 37 Q CA 0.398 56.190 55.803 -0.020 0.000 0.867 37 Q CB 0.985 29.709 28.738 -0.025 0.000 1.210 37 Q HN 0.482 nan 8.270 nan 0.000 0.487 38 Q N 2.989 122.782 119.800 -0.013 0.000 2.674 38 Q HA 0.361 4.704 4.340 0.005 0.000 0.249 38 Q C -2.296 173.696 176.000 -0.014 0.000 1.011 38 Q CA -1.862 53.933 55.803 -0.012 0.000 0.734 38 Q CB 1.202 29.936 28.738 -0.007 0.000 1.201 38 Q HN 0.370 nan 8.270 nan 0.000 0.498 39 P HA -0.001 nan 4.420 nan 0.000 0.268 39 P C -0.000 177.283 177.300 -0.029 0.000 1.208 39 P CA 0.101 63.173 63.100 -0.046 0.000 0.777 39 P CB 0.918 32.573 31.700 -0.075 0.000 0.875 40 L N -0.154 121.053 121.223 -0.027 0.000 2.609 40 L HA 0.076 4.419 4.340 0.005 0.000 0.230 40 L C 0.921 177.789 176.870 -0.004 0.000 1.087 40 L CA 0.112 54.946 54.840 -0.010 0.000 0.874 40 L CB -0.199 41.859 42.059 -0.002 0.000 1.114 40 L HN 0.396 nan 8.230 nan 0.000 0.488 41 S N 0.566 116.263 115.700 -0.005 0.000 2.558 41 S HA 0.160 4.633 4.470 0.005 0.000 0.288 41 S C -0.146 174.471 174.600 0.028 0.000 1.318 41 S CA -0.256 57.962 58.200 0.030 0.000 1.056 41 S CB 1.390 64.633 63.200 0.073 0.000 0.853 41 S HN 0.204 nan 8.310 nan 0.000 0.505 42 E N 2.218 122.437 120.200 0.033 0.000 2.302 42 E HA 0.466 4.819 4.350 0.005 0.000 0.263 42 E C -2.340 174.277 176.600 0.028 0.000 0.897 42 E CA -1.529 54.885 56.400 0.024 0.000 0.809 42 E CB 0.905 30.613 29.700 0.012 0.000 1.270 42 E HN 0.741 nan 8.360 nan 0.000 0.410 43 P HA 0.312 nan 4.420 nan 0.000 0.271 43 P C -0.647 176.675 177.300 0.037 0.000 1.233 43 P CA -0.624 62.490 63.100 0.024 0.000 0.789 43 P CB 0.658 32.367 31.700 0.015 0.000 0.951 44 A N 1.150 123.984 122.820 0.024 0.000 2.548 44 A HA 0.009 4.332 4.320 0.005 0.000 0.247 44 A C 0.262 177.875 177.584 0.048 0.000 1.067 44 A CA 0.129 52.181 52.037 0.025 0.000 0.757 44 A CB -0.879 18.125 19.000 0.006 0.000 0.996 44 A HN 0.772 nan 8.150 nan 0.000 0.504 45 H N 0.933 119.981 119.070 -0.036 0.000 2.562 45 H HA 0.316 4.876 4.556 0.006 0.000 0.314 45 H C 1.131 176.437 175.328 -0.038 0.000 1.079 45 H CA 0.012 56.060 56.048 0.000 0.000 1.349 45 H CB 0.636 30.417 29.762 0.031 0.000 1.432 45 H HN 0.915 nan 8.280 nan 0.000 0.479 46 H N 3.016 122.027 119.070 -0.098 0.000 2.353 46 H HA -0.171 4.388 4.556 0.005 0.000 0.298 46 H C 0.862 176.251 175.328 0.102 0.000 1.103 46 H CA 2.476 58.522 56.048 -0.004 0.000 1.293 46 H CB 0.318 30.053 29.762 -0.045 0.000 1.372 46 H HN 0.751 nan 8.280 nan 0.000 0.501 47 D N -0.289 120.273 120.400 0.270 0.000 2.349 47 D HA -0.085 4.558 4.640 0.005 0.000 0.224 47 D C 1.665 177.856 176.300 -0.183 0.000 1.029 47 D CA 0.483 54.569 54.000 0.144 0.000 0.879 47 D CB -0.025 41.064 40.800 0.482 0.000 0.906 47 D HN 0.678 nan 8.370 nan 0.000 0.528 48 E N 0.364 120.254 120.200 -0.517 0.000 2.208 48 E HA -0.151 4.202 4.350 0.005 0.000 0.193 48 E C 1.936 178.379 176.600 -0.261 0.000 0.988 48 E CA 0.368 56.271 56.400 -0.828 0.000 0.828 48 E CB 0.115 29.328 29.700 -0.813 0.000 0.763 48 E HN -0.036 nan 8.360 nan 0.000 0.478 49 M N 0.669 120.153 119.600 -0.194 0.000 2.117 49 M HA -0.094 4.389 4.480 0.005 0.000 0.262 49 M C 1.990 178.266 176.300 -0.041 0.000 1.065 49 M CA 1.089 56.325 55.300 -0.107 0.000 1.114 49 M CB -0.379 32.139 32.600 -0.136 0.000 1.361 49 M HN 0.330 nan 8.290 nan 0.000 0.408 50 L N -0.296 120.908 121.223 -0.032 0.000 2.012 50 L HA -0.148 4.196 4.340 0.005 0.000 0.210 50 L C 2.128 179.071 176.870 0.121 0.000 1.073 50 L CA 1.981 56.844 54.840 0.038 0.000 0.748 50 L CB -1.372 40.730 42.059 0.073 0.000 0.891 50 L HN 0.400 nan 8.230 nan 0.000 0.431 51 F N 0.174 120.154 119.950 0.051 0.000 2.065 51 F HA -0.271 4.259 4.527 0.004 0.000 0.298 51 F C 2.215 178.143 175.800 0.213 0.000 1.112 51 F CA 2.246 60.359 58.000 0.189 0.000 1.212 51 F CB -0.309 38.851 39.000 0.268 0.000 0.975 51 F HN 0.119 nan 8.300 nan 0.000 0.476 52 I N -0.199 120.479 120.570 0.179 0.000 2.142 52 I HA -0.327 3.846 4.170 0.005 0.000 0.240 52 I C 2.308 178.432 176.117 0.012 0.000 1.078 52 I CA 0.891 62.226 61.300 0.058 0.000 1.343 52 I CB -0.513 37.514 38.000 0.046 0.000 1.046 52 I HN 0.114 nan 8.210 nan 0.000 0.405 53 I N 0.522 121.090 120.570 -0.003 0.000 2.286 53 I HA -0.291 3.882 4.170 0.005 0.000 0.248 53 I C 2.574 178.652 176.117 -0.065 0.000 1.115 53 I CA 1.533 62.812 61.300 -0.034 0.000 1.392 53 I CB -1.282 36.698 38.000 -0.033 0.000 1.065 53 I HN 0.349 nan 8.210 nan 0.000 0.418 54 Q N 0.821 120.569 119.800 -0.086 0.000 2.096 54 Q HA -0.236 4.107 4.340 0.005 0.000 0.204 54 Q C 2.202 178.026 176.000 -0.293 0.000 0.982 54 Q CA 2.011 57.689 55.803 -0.207 0.000 0.850 54 Q CB -0.247 28.328 28.738 -0.272 0.000 0.901 54 Q HN 0.574 nan 8.270 nan 0.000 0.422 55 H N -0.845 118.072 119.070 -0.256 0.000 2.403 55 H HA 0.050 4.609 4.556 0.005 0.000 0.298 55 H C 1.947 177.190 175.328 -0.142 0.000 1.059 55 H CA 1.475 57.391 56.048 -0.220 0.000 1.363 55 H CB 0.157 29.763 29.762 -0.259 0.000 1.410 55 H HN 0.377 nan 8.280 nan 0.000 0.528 56 Q N -0.183 119.612 119.800 -0.008 0.000 2.119 56 Q HA -0.118 4.225 4.340 0.005 0.000 0.201 56 Q C 2.288 178.224 176.000 -0.106 0.000 0.972 56 Q CA 1.833 57.606 55.803 -0.050 0.000 0.847 56 Q CB -0.037 28.667 28.738 -0.056 0.000 0.903 56 Q HN 0.627 nan 8.270 nan 0.000 0.433 57 T N -1.446 113.036 114.554 -0.121 0.000 2.746 57 T HA -0.096 4.258 4.350 0.005 0.000 0.267 57 T C 2.146 176.766 174.700 -0.134 0.000 1.039 57 T CA 1.440 63.432 62.100 -0.180 0.000 1.142 57 T CB -0.365 68.439 68.868 -0.107 0.000 0.866 57 T HN 0.026 nan 8.240 nan 0.000 0.444 58 S N 1.326 116.996 115.700 -0.049 0.000 2.370 58 S HA -0.111 4.363 4.470 0.005 0.000 0.226 58 S C 2.171 176.786 174.600 0.025 0.000 1.033 58 S CA 1.125 59.341 58.200 0.027 0.000 1.011 58 S CB -0.397 62.755 63.200 -0.081 0.000 0.852 58 S HN 0.499 nan 8.310 nan 0.000 0.457 59 E N 1.150 121.338 120.200 -0.020 0.000 2.110 59 E HA -0.050 4.303 4.350 0.005 0.000 0.193 59 E C 2.088 178.654 176.600 -0.057 0.000 0.988 59 E CA 0.632 57.023 56.400 -0.014 0.000 0.804 59 E CB -0.378 29.314 29.700 -0.013 0.000 0.745 59 E HN 0.479 nan 8.360 nan 0.000 0.458 60 L N -1.108 120.027 121.223 -0.145 0.000 2.056 60 L HA -0.136 4.207 4.340 0.005 0.000 0.207 60 L C 2.437 179.198 176.870 -0.181 0.000 1.078 60 L CA 1.202 55.897 54.840 -0.240 0.000 0.749 60 L CB -0.487 41.323 42.059 -0.414 0.000 0.901 60 L HN 0.217 nan 8.230 nan 0.000 0.433 61 W N 0.037 121.298 121.300 -0.066 0.000 2.363 61 W HA -0.162 4.501 4.660 0.005 0.000 0.296 61 W C 2.413 178.897 176.519 -0.058 0.000 1.212 61 W CA 0.162 57.471 57.345 -0.060 0.000 1.260 61 W CB -0.168 29.250 29.460 -0.070 0.000 1.131 61 W HN 0.044 nan 8.180 nan 0.000 0.530 62 L N 0.470 121.788 121.223 0.159 0.000 2.083 62 L HA -0.228 4.115 4.340 0.005 0.000 0.209 62 L C 2.469 179.372 176.870 0.056 0.000 1.083 62 L CA 1.362 56.247 54.840 0.076 0.000 0.752 62 L CB -0.761 41.327 42.059 0.048 0.000 0.899 62 L HN -0.010 nan 8.230 nan 0.000 0.433 63 K N 0.370 120.781 120.400 0.018 0.000 2.057 63 K HA -0.226 4.097 4.320 0.005 0.000 0.207 63 K C 2.147 178.763 176.600 0.026 0.000 1.049 63 K CA 1.281 57.554 56.287 -0.024 0.000 0.931 63 K CB -0.076 32.376 32.500 -0.081 0.000 0.714 63 K HN 0.071 nan 8.250 nan 0.000 0.440 64 L N 1.227 122.490 121.223 0.067 0.000 2.056 64 L HA -0.102 4.241 4.340 0.005 0.000 0.207 64 L C 2.064 179.038 176.870 0.173 0.000 1.078 64 L CA 1.304 56.221 54.840 0.129 0.000 0.749 64 L CB -0.668 41.516 42.059 0.208 0.000 0.901 64 L HN 0.277 nan 8.230 nan 0.000 0.433 65 L N 0.064 121.377 121.223 0.151 0.000 2.042 65 L HA -0.151 4.192 4.340 0.005 0.000 0.210 65 L C 2.492 179.425 176.870 0.104 0.000 1.076 65 L CA 2.205 57.111 54.840 0.110 0.000 0.749 65 L CB -1.180 40.925 42.059 0.076 0.000 0.893 65 L HN 0.303 nan 8.230 nan 0.000 0.432 66 A N -1.588 121.299 122.820 0.112 0.000 1.933 66 A HA -0.291 4.033 4.320 0.005 0.000 0.218 66 A C 2.272 179.931 177.584 0.125 0.000 1.175 66 A CA 1.696 53.817 52.037 0.141 0.000 0.628 66 A CB -1.037 18.016 19.000 0.088 0.000 0.814 66 A HN 0.734 nan 8.150 nan 0.000 0.444 67 H N -0.088 118.989 119.070 0.012 0.000 2.353 67 H HA -0.097 4.462 4.556 0.005 0.000 0.300 67 H C 1.920 177.255 175.328 0.011 0.000 1.090 67 H CA 2.011 58.059 56.048 -0.001 0.000 1.327 67 H CB 0.113 29.870 29.762 -0.007 0.000 1.383 67 H HN 0.403 nan 8.280 nan 0.000 0.508 68 E N 0.341 120.574 120.200 0.055 0.000 2.072 68 E HA -0.089 4.264 4.350 0.005 0.000 0.190 68 E C 2.609 179.186 176.600 -0.038 0.000 0.982 68 E CA 0.701 57.095 56.400 -0.010 0.000 0.803 68 E CB -0.226 29.511 29.700 0.062 0.000 0.755 68 E HN 0.524 nan 8.360 nan 0.000 0.453 69 L N 0.473 121.693 121.223 -0.005 0.000 2.083 69 L HA -0.126 4.217 4.340 0.005 0.000 0.209 69 L C 2.670 179.513 176.870 -0.046 0.000 1.083 69 L CA 0.993 55.820 54.840 -0.021 0.000 0.752 69 L CB -0.325 41.734 42.059 0.001 0.000 0.899 69 L HN 0.043 nan 8.230 nan 0.000 0.433 70 R N -0.103 120.374 120.500 -0.038 0.000 2.096 70 R HA -0.136 4.208 4.340 0.005 0.000 0.235 70 R C 2.398 178.611 176.300 -0.146 0.000 1.127 70 R CA 1.349 57.411 56.100 -0.062 0.000 0.968 70 R CB -0.375 29.905 30.300 -0.034 0.000 0.861 70 R HN 0.351 nan 8.270 nan 0.000 0.440 71 A N 0.975 123.678 122.820 -0.196 0.000 1.930 71 A HA -0.053 4.271 4.320 0.005 0.000 0.217 71 A C 2.317 179.754 177.584 -0.245 0.000 1.175 71 A CA 1.473 53.341 52.037 -0.282 0.000 0.627 71 A CB -0.432 18.418 19.000 -0.251 0.000 0.815 71 A HN 0.386 nan 8.150 nan 0.000 0.443 72 A N 0.086 122.847 122.820 -0.098 0.000 1.902 72 A HA -0.083 4.240 4.320 0.005 0.000 0.217 72 A C 2.103 179.635 177.584 -0.087 0.000 1.181 72 A CA 1.486 53.497 52.037 -0.043 0.000 0.623 72 A CB -0.574 18.390 19.000 -0.060 0.000 0.818 72 A HN 0.493 nan 8.150 nan 0.000 0.443 73 I N -0.467 120.037 120.570 -0.111 0.000 2.179 73 I HA -0.226 3.947 4.170 0.005 0.000 0.242 73 I C 2.365 178.407 176.117 -0.124 0.000 1.088 73 I CA 1.227 62.463 61.300 -0.107 0.000 1.357 73 I CB -0.331 37.606 38.000 -0.105 0.000 1.051 73 I HN 0.161 nan 8.210 nan 0.000 0.409 74 V N 0.437 120.238 119.914 -0.190 0.000 2.332 74 V HA -0.315 3.808 4.120 0.005 0.000 0.248 74 V C 2.503 178.473 176.094 -0.206 0.000 1.055 74 V CA 1.876 64.043 62.300 -0.221 0.000 1.038 74 V CB -0.994 30.642 31.823 -0.312 0.000 0.651 74 V HN 0.424 nan 8.190 nan 0.000 0.450 75 H N -0.471 118.523 119.070 -0.127 0.000 2.353 75 H HA -0.075 4.484 4.556 0.005 0.000 0.300 75 H C 2.359 177.609 175.328 -0.129 0.000 1.090 75 H CA 1.588 57.543 56.048 -0.155 0.000 1.327 75 H CB -0.365 29.267 29.762 -0.218 0.000 1.383 75 H HN 0.319 nan 8.280 nan 0.000 0.508 76 L N 0.647 121.860 121.223 -0.015 0.000 2.046 76 L HA -0.231 4.113 4.340 0.005 0.000 0.208 76 L C 2.594 179.494 176.870 0.051 0.000 1.077 76 L CA 1.253 56.069 54.840 -0.040 0.000 0.747 76 L CB -0.342 41.688 42.059 -0.047 0.000 0.896 76 L HN 0.295 nan 8.230 nan 0.000 0.432 77 Q N -0.352 119.456 119.800 0.015 0.000 2.170 77 Q HA -0.186 4.157 4.340 0.005 0.000 0.203 77 Q C 1.685 177.719 176.000 0.057 0.000 0.976 77 Q CA 1.196 57.014 55.803 0.026 0.000 0.858 77 Q CB -0.038 28.683 28.738 -0.028 0.000 0.907 77 Q HN 0.472 nan 8.270 nan 0.000 0.433 78 R N 0.517 121.048 120.500 0.052 0.000 2.388 78 R HA 0.026 4.369 4.340 0.005 0.000 0.247 78 R C -0.541 175.833 176.300 0.123 0.000 0.931 78 R CA 0.056 56.197 56.100 0.067 0.000 1.082 78 R CB 0.452 30.774 30.300 0.037 0.000 1.135 78 R HN 0.122 nan 8.270 nan 0.000 0.525 79 D N 1.027 121.544 120.400 0.195 0.000 2.911 79 D HA -0.176 4.468 4.640 0.005 0.000 0.227 79 D C -0.820 175.563 176.300 0.138 0.000 1.164 79 D CA 1.147 55.341 54.000 0.323 0.000 0.782 79 D CB -1.045 40.047 40.800 0.486 0.000 1.094 79 D HN 0.466 nan 8.370 nan 0.000 0.425 80 E N 0.341 120.546 120.200 0.008 0.000 1.856 80 E HA 0.224 4.577 4.350 0.005 0.000 0.263 80 E C 1.579 178.016 176.600 -0.270 0.000 1.137 80 E CA -0.427 55.887 56.400 -0.143 0.000 1.007 80 E CB 0.818 30.413 29.700 -0.176 0.000 1.117 80 E HN -0.010 nan 8.360 nan 0.000 0.438 81 V N 3.393 123.192 119.914 -0.192 0.000 2.220 81 V HA -0.267 3.856 4.120 0.005 0.000 0.246 81 V C 2.162 178.168 176.094 -0.147 0.000 1.049 81 V CA 1.959 64.139 62.300 -0.201 0.000 1.003 81 V CB -0.748 30.995 31.823 -0.133 0.000 0.634 81 V HN 0.851 nan 8.190 nan 0.000 0.444 82 W N 0.891 122.142 121.300 -0.081 0.000 2.342 82 W HA -0.240 4.424 4.660 0.005 0.000 0.297 82 W C 1.937 178.367 176.519 -0.147 0.000 1.213 82 W CA 1.389 58.693 57.345 -0.069 0.000 1.251 82 W CB -1.104 28.347 29.460 -0.014 0.000 1.136 82 W HN 0.273 nan 8.180 nan 0.000 0.526 83 Q N 0.848 119.976 119.800 -1.120 0.000 2.084 83 Q HA -0.150 4.193 4.340 0.005 0.000 0.202 83 Q C 2.646 178.197 176.000 -0.748 0.000 0.978 83 Q CA 2.752 57.766 55.803 -1.315 0.000 0.844 83 Q CB -1.140 26.458 28.738 -1.901 0.000 0.898 83 Q HN 0.388 nan 8.270 nan 0.000 0.426 84 C N 0.668 119.662 119.300 -0.509 0.000 2.432 84 C HA -0.113 4.351 4.460 0.005 0.000 0.277 84 C C 2.434 177.328 174.990 -0.160 0.000 1.249 84 C CA 0.782 59.671 59.018 -0.214 0.000 1.725 84 C CB -0.625 27.000 27.740 -0.192 0.000 2.028 84 C HN 0.453 nan 8.230 nan 0.000 0.477 85 R N 0.416 120.832 120.500 -0.141 0.000 2.096 85 R HA -0.136 4.207 4.340 0.005 0.000 0.235 85 R C 2.248 178.531 176.300 -0.029 0.000 1.127 85 R CA 1.675 57.732 56.100 -0.072 0.000 0.968 85 R CB -0.442 29.851 30.300 -0.011 0.000 0.861 85 R HN 0.460 nan 8.270 nan 0.000 0.440 86 K N 1.230 121.625 120.400 -0.008 0.000 2.026 86 K HA -0.128 4.195 4.320 0.005 0.000 0.208 86 K C 2.014 178.618 176.600 0.008 0.000 1.048 86 K CA 1.778 58.087 56.287 0.037 0.000 0.929 86 K CB -0.377 32.176 32.500 0.088 0.000 0.713 86 K HN 0.156 nan 8.250 nan 0.000 0.439 87 V N -0.993 118.908 119.914 -0.022 0.000 2.515 87 V HA -0.093 4.030 4.120 0.005 0.000 0.250 87 V C 2.145 178.235 176.094 -0.007 0.000 1.058 87 V CA 1.485 63.788 62.300 0.006 0.000 1.064 87 V CB -0.675 31.168 31.823 0.033 0.000 0.675 87 V HN 0.216 nan 8.190 nan 0.000 0.461 88 L N 0.592 121.795 121.223 -0.034 0.000 2.141 88 L HA -0.007 4.336 4.340 0.005 0.000 0.209 88 L C 3.015 179.868 176.870 -0.028 0.000 1.094 88 L CA 1.409 56.222 54.840 -0.045 0.000 0.763 88 L CB -0.815 41.191 42.059 -0.089 0.000 0.908 88 L HN 0.434 nan 8.230 nan 0.000 0.437 89 A N 0.237 123.045 122.820 -0.019 0.000 1.902 89 A HA -0.246 4.077 4.320 0.005 0.000 0.217 89 A C 2.436 180.018 177.584 -0.004 0.000 1.181 89 A CA 1.740 53.772 52.037 -0.010 0.000 0.623 89 A CB -0.527 18.475 19.000 0.003 0.000 0.818 89 A HN 0.347 nan 8.150 nan 0.000 0.443 90 R N -0.290 120.215 120.500 0.008 0.000 2.092 90 R HA -0.073 4.270 4.340 0.005 0.000 0.231 90 R C 2.193 178.494 176.300 0.001 0.000 1.119 90 R CA 1.570 57.678 56.100 0.014 0.000 0.970 90 R CB -0.265 30.061 30.300 0.044 0.000 0.864 90 R HN 0.466 nan 8.270 nan 0.000 0.440 91 S N 0.785 116.488 115.700 0.005 0.000 2.382 91 S HA -0.122 4.351 4.470 0.005 0.000 0.228 91 S C 1.595 176.188 174.600 -0.013 0.000 1.027 91 S CA 1.463 59.665 58.200 0.003 0.000 0.991 91 S CB -0.059 63.144 63.200 0.005 0.000 0.823 91 S HN 0.397 nan 8.310 nan 0.000 0.469 92 K N 0.826 121.219 120.400 -0.013 0.000 2.057 92 K HA -0.038 4.285 4.320 0.005 0.000 0.207 92 K C 2.387 178.961 176.600 -0.043 0.000 1.049 92 K CA 0.935 57.217 56.287 -0.010 0.000 0.931 92 K CB -0.112 32.386 32.500 -0.005 0.000 0.714 92 K HN 0.240 nan 8.250 nan 0.000 0.440 93 Q N 0.466 120.229 119.800 -0.063 0.000 2.119 93 Q HA -0.099 4.245 4.340 0.005 0.000 0.201 93 Q C 2.289 178.155 176.000 -0.224 0.000 0.972 93 Q CA 1.094 56.829 55.803 -0.113 0.000 0.847 93 Q CB -0.230 28.453 28.738 -0.092 0.000 0.903 93 Q HN 0.158 nan 8.270 nan 0.000 0.433 94 V N 1.070 120.853 119.914 -0.219 0.000 2.358 94 V HA -0.211 3.912 4.120 0.005 0.000 0.246 94 V C 2.393 178.300 176.094 -0.311 0.000 1.047 94 V CA 1.191 63.273 62.300 -0.364 0.000 1.035 94 V CB -0.523 31.218 31.823 -0.137 0.000 0.658 94 V HN 0.243 nan 8.190 nan 0.000 0.452 95 L N -0.455 120.678 121.223 -0.149 0.000 2.131 95 L HA -0.163 4.180 4.340 0.005 0.000 0.210 95 L C 2.703 179.536 176.870 -0.063 0.000 1.092 95 L CA 1.544 56.328 54.840 -0.092 0.000 0.759 95 L CB -0.459 41.598 42.059 -0.004 0.000 0.903 95 L HN 0.245 nan 8.230 nan 0.000 0.435 96 R N -0.606 119.841 120.500 -0.088 0.000 2.092 96 R HA -0.160 4.184 4.340 0.005 0.000 0.231 96 R C 2.406 178.640 176.300 -0.111 0.000 1.119 96 R CA 1.084 57.151 56.100 -0.056 0.000 0.970 96 R CB 0.088 30.352 30.300 -0.060 0.000 0.864 96 R HN 0.305 nan 8.270 nan 0.000 0.440 97 Q N 0.485 120.113 119.800 -0.287 0.000 2.079 97 Q HA -0.138 4.205 4.340 0.005 0.000 0.200 97 Q C 2.246 178.094 176.000 -0.253 0.000 0.974 97 Q CA 1.233 56.810 55.803 -0.377 0.000 0.840 97 Q CB -0.287 27.921 28.738 -0.884 0.000 0.898 97 Q HN 0.391 nan 8.270 nan 0.000 0.430 98 L N 0.319 121.400 121.223 -0.237 0.000 2.079 98 L HA -0.193 4.150 4.340 0.005 0.000 0.210 98 L C 2.271 179.263 176.870 0.203 0.000 1.081 98 L CA 1.421 56.250 54.840 -0.019 0.000 0.752 98 L CB -0.488 41.543 42.059 -0.047 0.000 0.896 98 L HN 0.221 nan 8.230 nan 0.000 0.433 99 T N -1.744 112.971 114.554 0.269 0.000 2.851 99 T HA -0.151 4.202 4.350 0.005 0.000 0.262 99 T C 1.752 176.621 174.700 0.281 0.000 1.043 99 T CA 0.980 63.327 62.100 0.412 0.000 1.140 99 T CB -0.006 69.046 68.868 0.307 0.000 0.872 99 T HN 0.163 nan 8.240 nan 0.000 0.446 100 E N 1.877 122.145 120.200 0.114 0.000 2.110 100 E HA -0.161 4.192 4.350 0.005 0.000 0.193 100 E C 2.290 178.918 176.600 0.047 0.000 0.988 100 E CA 1.101 57.546 56.400 0.074 0.000 0.804 100 E CB -0.255 29.455 29.700 0.017 0.000 0.745 100 E HN 0.703 nan 8.360 nan 0.000 0.458 101 Q N -1.119 118.657 119.800 -0.040 0.000 2.439 101 Q HA -0.167 4.176 4.340 0.005 0.000 0.211 101 Q C 1.452 177.363 176.000 -0.147 0.000 0.978 101 Q CA 1.055 56.797 55.803 -0.102 0.000 0.897 101 Q CB -0.675 27.979 28.738 -0.140 0.000 0.956 101 Q HN 0.397 nan 8.270 nan 0.000 0.483 102 W N 1.488 122.762 121.300 -0.043 0.000 2.364 102 W HA -0.104 4.560 4.660 0.006 0.000 0.281 102 W C 2.371 178.853 176.519 -0.063 0.000 1.219 102 W CA 1.196 58.485 57.345 -0.093 0.000 1.220 102 W CB -0.028 29.343 29.460 -0.148 0.000 1.127 102 W HN 0.140 nan 8.180 nan 0.000 0.556 103 S N 0.128 115.922 115.700 0.157 0.000 2.419 103 S HA -0.177 4.296 4.470 0.005 0.000 0.235 103 S C 1.795 176.434 174.600 0.066 0.000 1.019 103 S CA 1.404 59.662 58.200 0.097 0.000 0.982 103 S CB -0.527 62.716 63.200 0.071 0.000 0.789 103 S HN 0.100 nan 8.310 nan 0.000 0.490 104 V N 1.204 121.142 119.914 0.041 0.000 2.323 104 V HA -0.051 4.072 4.120 0.005 0.000 0.244 104 V C 2.120 178.240 176.094 0.044 0.000 1.041 104 V CA 1.183 63.500 62.300 0.030 0.000 1.025 104 V CB -0.577 31.246 31.823 0.000 0.000 0.656 104 V HN 0.372 nan 8.190 nan 0.000 0.451 105 L N 0.352 121.600 121.223 0.041 0.000 2.362 105 L HA -0.076 4.267 4.340 0.005 0.000 0.219 105 L C 2.159 179.080 176.870 0.085 0.000 1.134 105 L CA 1.661 56.543 54.840 0.070 0.000 0.807 105 L CB -0.729 41.375 42.059 0.076 0.000 0.927 105 L HN 0.380 nan 8.230 nan 0.000 0.447 106 E N -1.333 118.915 120.200 0.081 0.000 2.516 106 E HA -0.101 4.252 4.350 0.005 0.000 0.199 106 E C 1.420 178.047 176.600 0.044 0.000 1.069 106 E CA 0.965 57.394 56.400 0.048 0.000 0.876 106 E CB -0.050 29.673 29.700 0.039 0.000 0.843 106 E HN 0.650 nan 8.360 nan 0.000 0.530 107 T N -1.127 113.463 114.554 0.061 0.000 3.107 107 T HA 0.086 4.439 4.350 0.005 0.000 0.249 107 T C 0.483 175.237 174.700 0.089 0.000 1.096 107 T CA -0.303 61.838 62.100 0.068 0.000 1.012 107 T CB -0.021 68.891 68.868 0.073 0.000 0.977 107 T HN -0.076 nan 8.240 nan 0.000 0.527 108 L N 3.970 125.246 121.223 0.089 0.000 2.255 108 L HA 0.484 4.827 4.340 0.005 0.000 0.289 108 L C 0.309 177.221 176.870 0.070 0.000 1.046 108 L CA -0.166 54.744 54.840 0.116 0.000 0.816 108 L CB 0.765 42.904 42.059 0.134 0.000 1.197 108 L HN 0.343 nan 8.230 nan 0.000 0.427 109 T N 2.208 116.816 114.554 0.090 0.000 2.874 109 T HA 0.469 4.822 4.350 0.005 0.000 0.281 109 T C -1.858 172.880 174.700 0.063 0.000 0.994 109 T CA -1.684 60.451 62.100 0.058 0.000 1.015 109 T CB 1.126 70.031 68.868 0.062 0.000 1.028 109 T HN 0.424 nan 8.240 nan 0.000 0.523 110 P HA -0.090 nan 4.420 nan 0.000 0.216 110 P C 1.762 179.091 177.300 0.048 0.000 1.150 110 P CA 1.095 64.220 63.100 0.042 0.000 0.843 110 P CB -0.125 31.584 31.700 0.014 0.000 0.787 111 S N -0.151 115.580 115.700 0.052 0.000 2.370 111 S HA -0.211 4.262 4.470 0.005 0.000 0.226 111 S C 1.777 176.435 174.600 0.097 0.000 1.033 111 S CA 1.477 59.712 58.200 0.059 0.000 1.011 111 S CB -0.890 62.348 63.200 0.064 0.000 0.852 111 S HN 0.398 nan 8.310 nan 0.000 0.457 112 E N -0.029 120.259 120.200 0.148 0.000 2.046 112 E HA -0.104 4.249 4.350 0.005 0.000 0.190 112 E C 1.866 178.506 176.600 0.067 0.000 0.982 112 E CA 0.928 57.486 56.400 0.263 0.000 0.800 112 E CB -0.300 29.604 29.700 0.338 0.000 0.756 112 E HN 0.637 nan 8.360 nan 0.000 0.449 113 Y N 0.963 121.142 120.300 -0.202 0.000 2.128 113 Y HA -0.240 4.313 4.550 0.004 0.000 0.284 113 Y C 2.209 177.663 175.900 -0.744 0.000 1.154 113 Y CA 0.905 58.630 58.100 -0.625 0.000 1.149 113 Y CB 0.122 38.345 38.460 -0.395 0.000 0.976 113 Y HN -0.006 nan 8.280 nan 0.000 0.505 114 M N -0.014 119.358 119.600 -0.380 0.000 2.623 114 M HA -0.122 4.361 4.480 0.005 0.000 0.258 114 M C 2.049 178.135 176.300 -0.356 0.000 1.067 114 M CA 1.182 56.245 55.300 -0.395 0.000 1.068 114 M CB -1.623 30.874 32.600 -0.173 0.000 1.409 114 M HN 0.453 nan 8.290 nan 0.000 0.504 115 G N -0.954 107.647 108.800 -0.331 0.000 2.650 115 G HA2 -0.037 3.926 3.960 0.005 0.000 0.214 115 G HA3 -0.037 3.926 3.960 0.005 0.000 0.214 115 G C 0.867 175.685 174.900 -0.137 0.000 1.136 115 G CA 0.233 45.270 45.100 -0.105 0.000 0.789 115 G HN 0.590 nan 8.290 nan 0.000 0.536 116 F N -2.860 116.811 119.950 -0.464 0.000 3.031 116 F HA 0.461 4.992 4.527 0.006 0.000 0.365 116 F C 1.384 176.880 175.800 -0.507 0.000 1.128 116 F CA -0.746 57.008 58.000 -0.411 0.000 1.068 116 F CB 0.026 38.781 39.000 -0.409 0.000 1.280 116 F HN -0.051 nan 8.300 nan 0.000 0.529 117 R N 2.014 121.862 120.500 -1.087 0.000 2.127 117 R HA -0.180 4.164 4.340 0.005 0.000 0.238 117 R C 1.525 177.539 176.300 -0.478 0.000 1.134 117 R CA 2.450 57.919 56.100 -1.052 0.000 0.975 117 R CB -0.492 29.037 30.300 -1.286 0.000 0.865 117 R HN 0.536 nan 8.270 nan 0.000 0.447 118 D N 0.346 120.542 120.400 -0.339 0.000 2.218 118 D HA -0.147 4.496 4.640 0.005 0.000 0.204 118 D C 1.800 178.026 176.300 -0.123 0.000 0.976 118 D CA 1.327 55.213 54.000 -0.190 0.000 0.853 118 D CB -0.615 40.100 40.800 -0.142 0.000 0.939 118 D HN 0.314 nan 8.370 nan 0.000 0.481 119 V N -1.376 118.476 119.914 -0.103 0.000 2.970 119 V HA -0.026 4.097 4.120 0.005 0.000 0.260 119 V C 2.303 178.374 176.094 -0.038 0.000 1.100 119 V CA 0.661 62.933 62.300 -0.047 0.000 1.122 119 V CB -0.937 30.881 31.823 -0.008 0.000 0.721 119 V HN 0.159 nan 8.190 nan 0.000 0.483 120 L N 0.981 122.166 121.223 -0.063 0.000 2.313 120 L HA 0.363 4.706 4.340 0.005 0.000 0.214 120 L C 2.005 178.861 176.870 -0.023 0.000 1.119 120 L CA 0.787 55.613 54.840 -0.023 0.000 0.809 120 L CB -1.259 40.787 42.059 -0.021 0.000 0.933 120 L HN 0.638 nan 8.230 nan 0.000 0.449 121 G N 1.199 109.972 108.800 -0.045 0.000 2.574 121 G HA2 -0.313 3.651 3.960 0.005 0.000 0.286 121 G HA3 -0.313 3.651 3.960 0.005 0.000 0.286 121 G C -1.592 173.289 174.900 -0.031 0.000 1.212 121 G CA 0.208 45.285 45.100 -0.038 0.000 0.979 121 G HN 0.256 nan 8.290 nan 0.000 0.557 122 P HA 0.181 nan 4.420 nan 0.000 0.255 122 P C 0.983 178.278 177.300 -0.008 0.000 1.248 122 P CA 1.048 64.136 63.100 -0.019 0.000 0.807 122 P CB -0.157 31.528 31.700 -0.025 0.000 1.150 123 S N 0.729 116.425 115.700 -0.007 0.000 2.573 123 S HA 0.375 4.848 4.470 0.005 0.000 0.277 123 S C 0.415 175.035 174.600 0.032 0.000 1.346 123 S CA 0.064 58.269 58.200 0.008 0.000 1.034 123 S CB 0.111 63.319 63.200 0.014 0.000 0.879 123 S HN 0.419 nan 8.310 nan 0.000 0.528 124 S N 0.185 115.909 115.700 0.041 0.000 2.636 124 S HA 0.591 5.064 4.470 0.005 0.000 0.266 124 S C 0.791 175.417 174.600 0.044 0.000 1.147 124 S CA -0.524 57.689 58.200 0.023 0.000 0.815 124 S CB 0.529 63.689 63.200 -0.068 0.000 1.119 124 S HN 1.229 nan 8.310 nan 0.000 0.470 125 G N 0.124 108.927 108.800 0.005 0.000 2.501 125 G HA2 -0.014 3.949 3.960 0.005 0.000 0.220 125 G HA3 -0.014 3.949 3.960 0.005 0.000 0.220 125 G C 0.758 175.748 174.900 0.150 0.000 1.114 125 G CA 0.564 45.700 45.100 0.060 0.000 0.757 125 G HN 0.528 nan 8.290 nan 0.000 0.559 126 F N 0.835 120.849 119.950 0.107 0.000 2.269 126 F HA -0.010 4.519 4.527 0.004 0.000 0.301 126 F C 2.696 178.539 175.800 0.071 0.000 1.082 126 F CA 0.762 58.819 58.000 0.095 0.000 1.360 126 F CB -0.258 38.741 39.000 -0.003 0.000 1.041 126 F HN 0.272 nan 8.300 nan 0.000 0.512 127 Q N -0.901 119.051 119.800 0.253 0.000 2.322 127 Q HA 0.054 4.397 4.340 0.005 0.000 0.203 127 Q C 0.589 176.896 176.000 0.512 0.000 0.923 127 Q CA -0.056 55.873 55.803 0.210 0.000 0.949 127 Q CB 0.106 28.917 28.738 0.121 0.000 1.039 127 Q HN 0.062 nan 8.270 nan 0.000 0.496 128 S N 0.885 116.871 115.700 0.477 0.000 2.411 128 S HA 0.153 4.626 4.470 0.005 0.000 0.304 128 S C 0.847 175.716 174.600 0.448 0.000 1.098 128 S CA -0.382 58.061 58.200 0.405 0.000 1.068 128 S CB 0.308 63.698 63.200 0.316 0.000 1.032 128 S HN 0.498 nan 8.310 nan 0.000 0.511 129 L N 4.989 126.351 121.223 0.232 0.000 2.046 129 L HA -0.156 4.187 4.340 0.005 0.000 0.208 129 L C 2.465 179.292 176.870 -0.073 0.000 1.077 129 L CA 1.533 56.228 54.840 -0.242 0.000 0.747 129 L CB -0.251 41.554 42.059 -0.423 0.000 0.896 129 L HN 0.766 nan 8.230 nan 0.000 0.432 130 Q N -1.385 118.425 119.800 0.018 0.000 2.124 130 Q HA -0.277 4.066 4.340 0.005 0.000 0.202 130 Q C 2.001 178.075 176.000 0.123 0.000 0.977 130 Q CA 1.989 57.813 55.803 0.035 0.000 0.850 130 Q CB -0.318 28.428 28.738 0.013 0.000 0.901 130 Q HN 0.565 nan 8.270 nan 0.000 0.429 131 Y N 1.367 121.708 120.300 0.069 0.000 2.200 131 Y HA -0.232 4.321 4.550 0.005 0.000 0.290 131 Y C 2.452 178.419 175.900 0.111 0.000 1.137 131 Y CA 1.616 59.767 58.100 0.086 0.000 1.163 131 Y CB 0.042 38.568 38.460 0.111 0.000 0.988 131 Y HN -0.101 nan 8.280 nan 0.000 0.518 132 R N -0.326 120.264 120.500 0.149 0.000 2.096 132 R HA -0.216 4.127 4.340 0.005 0.000 0.235 132 R C 2.128 178.195 176.300 -0.388 0.000 1.127 132 R CA 1.938 57.973 56.100 -0.109 0.000 0.968 132 R CB -1.510 28.767 30.300 -0.039 0.000 0.861 132 R HN 0.580 nan 8.270 nan 0.000 0.440 133 Y N 0.192 120.304 120.300 -0.313 0.000 2.128 133 Y HA -0.165 4.388 4.550 0.005 0.000 0.284 133 Y C 1.854 177.681 175.900 -0.122 0.000 1.154 133 Y CA 2.119 60.088 58.100 -0.220 0.000 1.149 133 Y CB -0.175 38.198 38.460 -0.145 0.000 0.976 133 Y HN 0.041 nan 8.280 nan 0.000 0.505 134 I N -0.101 120.465 120.570 -0.006 0.000 2.226 134 I HA -0.265 3.908 4.170 0.005 0.000 0.245 134 I C 2.372 178.369 176.117 -0.199 0.000 1.100 134 I CA 1.360 62.611 61.300 -0.082 0.000 1.374 134 I CB -0.445 37.527 38.000 -0.047 0.000 1.057 134 I HN 0.267 nan 8.210 nan 0.000 0.413 135 E N 0.646 120.709 120.200 -0.228 0.000 2.058 135 E HA -0.210 4.143 4.350 0.005 0.000 0.194 135 E C 2.238 178.929 176.600 0.151 0.000 0.997 135 E CA 1.501 57.854 56.400 -0.079 0.000 0.801 135 E CB -0.241 29.467 29.700 0.013 0.000 0.746 135 E HN 0.368 nan 8.360 nan 0.000 0.450 136 F N 0.843 120.727 119.950 -0.110 0.000 2.102 136 F HA -0.131 4.399 4.527 0.004 0.000 0.298 136 F C 2.528 178.228 175.800 -0.166 0.000 1.105 136 F CA 0.492 58.431 58.000 -0.102 0.000 1.239 136 F CB -1.200 37.720 39.000 -0.132 0.000 0.991 136 F HN 0.023 nan 8.300 nan 0.000 0.474 137 L N -0.385 120.782 121.223 -0.094 0.000 2.083 137 L HA -0.201 4.142 4.340 0.005 0.000 0.209 137 L C 2.050 178.852 176.870 -0.114 0.000 1.083 137 L CA 1.209 55.945 54.840 -0.172 0.000 0.752 137 L CB -0.329 41.572 42.059 -0.263 0.000 0.899 137 L HN 0.088 nan 8.230 nan 0.000 0.433 138 L N -1.013 120.091 121.223 -0.198 0.000 2.395 138 L HA 0.060 4.403 4.340 0.005 0.000 0.218 138 L C 1.651 178.497 176.870 -0.041 0.000 1.130 138 L CA 0.810 55.461 54.840 -0.315 0.000 0.826 138 L CB -0.338 41.049 42.059 -1.121 0.000 0.941 138 L HN 0.591 nan 8.230 nan 0.000 0.451 139 G N -0.399 108.450 108.800 0.082 0.000 2.336 139 G HA2 -0.256 3.707 3.960 0.005 0.000 0.194 139 G HA3 -0.256 3.707 3.960 0.005 0.000 0.194 139 G C 0.266 175.306 174.900 0.233 0.000 0.999 139 G CA -0.089 45.138 45.100 0.212 0.000 0.669 139 G HN 0.303 nan 8.290 nan 0.000 0.482 140 N N 1.675 120.553 118.700 0.297 0.000 3.050 140 N HA 0.319 5.063 4.740 0.005 0.000 0.289 140 N C 0.211 175.850 175.510 0.216 0.000 1.209 140 N CA 0.193 53.387 53.050 0.240 0.000 1.154 140 N CB -0.229 38.415 38.487 0.261 0.000 1.444 140 N HN 0.440 nan 8.380 nan 0.000 0.529 141 K N 1.492 121.902 120.400 0.017 0.000 2.174 141 K HA 0.243 4.566 4.320 0.005 0.000 0.275 141 K C -0.496 175.997 176.600 -0.178 0.000 1.015 141 K CA -0.624 55.447 56.287 -0.360 0.000 0.933 141 K CB 0.717 32.947 32.500 -0.451 0.000 1.025 141 K HN 0.322 nan 8.250 nan 0.000 0.463 142 N N 3.275 121.856 118.700 -0.199 0.000 2.701 142 N HA 0.223 4.966 4.740 0.005 0.000 0.258 142 N C -2.575 173.014 175.510 0.131 0.000 1.262 142 N CA -1.752 51.336 53.050 0.064 0.000 0.780 142 N CB 1.401 40.020 38.487 0.220 0.000 1.380 142 N HN 0.131 nan 8.380 nan 0.000 0.548 143 P HA -0.173 nan 4.420 nan 0.000 0.219 143 P C 0.693 178.084 177.300 0.152 0.000 1.144 143 P CA 1.308 64.464 63.100 0.093 0.000 0.806 143 P CB 0.286 32.008 31.700 0.037 0.000 0.771 144 Q N -1.953 117.927 119.800 0.134 0.000 2.297 144 Q HA -0.035 4.308 4.340 0.005 0.000 0.204 144 Q C 1.740 177.817 176.000 0.127 0.000 0.962 144 Q CA 0.841 56.708 55.803 0.107 0.000 0.879 144 Q CB -0.330 28.450 28.738 0.071 0.000 0.947 144 Q HN 0.280 nan 8.270 nan 0.000 0.462 145 M N 0.042 119.779 119.600 0.228 0.000 2.394 145 M HA -0.051 4.432 4.480 0.005 0.000 0.264 145 M C 1.898 178.370 176.300 0.288 0.000 1.073 145 M CA 1.032 56.472 55.300 0.234 0.000 1.111 145 M CB -0.494 32.324 32.600 0.365 0.000 1.401 145 M HN 0.268 nan 8.290 nan 0.000 0.448 146 L N -0.141 121.287 121.223 0.341 0.000 2.187 146 L HA -0.264 4.079 4.340 0.005 0.000 0.213 146 L C 2.427 179.451 176.870 0.257 0.000 1.100 146 L CA 1.135 56.185 54.840 0.350 0.000 0.765 146 L CB -0.602 41.621 42.059 0.273 0.000 0.904 146 L HN 0.410 nan 8.230 nan 0.000 0.437 147 Q N -0.306 119.584 119.800 0.151 0.000 2.050 147 Q HA -0.188 4.156 4.340 0.005 0.000 0.202 147 Q C 2.332 178.357 176.000 0.041 0.000 0.980 147 Q CA 1.875 57.730 55.803 0.087 0.000 0.840 147 Q CB -0.445 28.320 28.738 0.045 0.000 0.898 147 Q HN 0.601 nan 8.270 nan 0.000 0.424 148 V N -1.907 117.958 119.914 -0.081 0.000 2.828 148 V HA -0.157 3.966 4.120 0.005 0.000 0.260 148 V C 0.968 176.906 176.094 -0.260 0.000 1.101 148 V CA 1.384 63.533 62.300 -0.251 0.000 1.123 148 V CB -0.594 30.944 31.823 -0.474 0.000 0.704 148 V HN 0.176 nan 8.190 nan 0.000 0.493 149 F N 0.488 120.560 119.950 0.203 0.000 2.750 149 F HA 0.747 5.278 4.527 0.007 0.000 0.297 149 F C 2.006 177.850 175.800 0.074 0.000 1.138 149 F CA -0.088 58.021 58.000 0.181 0.000 1.346 149 F CB -0.339 38.707 39.000 0.077 0.000 0.965 149 F HN 0.159 nan 8.300 nan 0.000 0.514 150 A N 0.022 122.995 122.820 0.256 0.000 1.933 150 A HA -0.225 4.098 4.320 0.005 0.000 0.218 150 A C 1.968 179.641 177.584 0.150 0.000 1.175 150 A CA 1.711 53.850 52.037 0.170 0.000 0.628 150 A CB -1.222 17.863 19.000 0.142 0.000 0.814 150 A HN 0.593 nan 8.150 nan 0.000 0.444 151 Y N -0.269 120.085 120.300 0.090 0.000 2.483 151 Y HA 0.139 4.692 4.550 0.005 0.000 0.291 151 Y C 0.335 176.290 175.900 0.092 0.000 1.143 151 Y CA 0.398 58.544 58.100 0.077 0.000 1.289 151 Y CB -0.560 37.940 38.460 0.066 0.000 0.983 151 Y HN 0.282 nan 8.280 nan 0.000 0.556 152 D N 1.776 121.811 120.400 -0.608 0.000 2.412 152 D HA 0.238 4.881 4.640 0.005 0.000 0.276 152 D C -1.982 174.202 176.300 -0.193 0.000 1.196 152 D CA -2.706 50.990 54.000 -0.508 0.000 0.905 152 D CB 1.102 41.423 40.800 -0.798 0.000 1.081 152 D HN 0.003 nan 8.370 nan 0.000 0.502 153 P HA -0.174 nan 4.420 nan 0.000 0.217 153 P C 1.227 178.505 177.300 -0.037 0.000 1.150 153 P CA 0.878 63.960 63.100 -0.031 0.000 0.832 153 P CB 0.358 32.051 31.700 -0.010 0.000 0.787 154 A N 0.829 123.613 122.820 -0.060 0.000 1.845 154 A HA -0.078 4.245 4.320 0.005 0.000 0.215 154 A C 2.703 180.244 177.584 -0.072 0.000 1.195 154 A CA 2.272 54.276 52.037 -0.055 0.000 0.616 154 A CB -2.009 16.955 19.000 -0.061 0.000 0.832 154 A HN 0.295 nan 8.150 nan 0.000 0.443 155 G N -1.199 107.530 108.800 -0.117 0.000 2.432 155 G HA2 -0.251 3.712 3.960 0.005 0.000 0.219 155 G HA3 -0.251 3.712 3.960 0.005 0.000 0.219 155 G C 1.611 176.423 174.900 -0.147 0.000 1.135 155 G CA 1.076 46.078 45.100 -0.163 0.000 0.767 155 G HN 0.641 nan 8.290 nan 0.000 0.550 156 Q N 0.074 119.827 119.800 -0.079 0.000 2.170 156 Q HA 0.009 4.353 4.340 0.005 0.000 0.203 156 Q C 2.744 178.768 176.000 0.040 0.000 0.976 156 Q CA 1.329 57.142 55.803 0.016 0.000 0.858 156 Q CB -0.250 28.536 28.738 0.080 0.000 0.907 156 Q HN 0.425 nan 8.270 nan 0.000 0.433 157 A N 0.849 123.681 122.820 0.019 0.000 1.930 157 A HA -0.130 4.193 4.320 0.005 0.000 0.217 157 A C 2.004 179.619 177.584 0.052 0.000 1.175 157 A CA 1.046 53.105 52.037 0.038 0.000 0.627 157 A CB -0.333 18.679 19.000 0.020 0.000 0.815 157 A HN 0.311 nan 8.150 nan 0.000 0.443 158 R N -0.729 119.789 120.500 0.030 0.000 2.115 158 R HA 0.037 4.380 4.340 0.005 0.000 0.230 158 R C 1.937 178.336 176.300 0.165 0.000 1.111 158 R CA 1.087 57.229 56.100 0.069 0.000 0.976 158 R CB -0.412 29.886 30.300 -0.003 0.000 0.870 158 R HN 0.485 nan 8.270 nan 0.000 0.445 159 L N 0.147 121.444 121.223 0.122 0.000 2.109 159 L HA -0.118 4.225 4.340 0.005 0.000 0.207 159 L C 2.751 179.784 176.870 0.272 0.000 1.086 159 L CA 1.038 55.991 54.840 0.189 0.000 0.760 159 L CB -0.254 41.856 42.059 0.085 0.000 0.910 159 L HN 0.145 nan 8.230 nan 0.000 0.437 160 R N 0.247 120.864 120.500 0.194 0.000 2.115 160 R HA -0.218 4.126 4.340 0.005 0.000 0.230 160 R C 2.117 178.493 176.300 0.126 0.000 1.111 160 R CA 1.537 57.735 56.100 0.163 0.000 0.976 160 R CB -0.047 30.325 30.300 0.119 0.000 0.870 160 R HN 0.358 nan 8.270 nan 0.000 0.445 161 E N -0.198 120.074 120.200 0.119 0.000 2.031 161 E HA -0.186 4.167 4.350 0.005 0.000 0.193 161 E C 1.825 178.469 176.600 0.075 0.000 0.994 161 E CA 1.505 57.961 56.400 0.093 0.000 0.800 161 E CB -0.068 29.690 29.700 0.097 0.000 0.752 161 E HN 0.238 nan 8.360 nan 0.000 0.447 162 V N 0.796 120.757 119.914 0.079 0.000 2.626 162 V HA -0.165 3.958 4.120 0.005 0.000 0.252 162 V C 2.234 178.334 176.094 0.011 0.000 1.067 162 V CA 1.395 63.681 62.300 -0.022 0.000 1.081 162 V CB -0.208 31.454 31.823 -0.269 0.000 0.686 162 V HN 0.366 nan 8.190 nan 0.000 0.468 163 L N 0.754 122.026 121.223 0.080 0.000 2.083 163 L HA -0.109 4.234 4.340 0.005 0.000 0.209 163 L C 2.240 179.119 176.870 0.015 0.000 1.083 163 L CA 2.170 56.991 54.840 -0.032 0.000 0.752 163 L CB -0.620 41.429 42.059 -0.017 0.000 0.899 163 L HN 0.464 nan 8.230 nan 0.000 0.433 164 E N -0.268 119.973 120.200 0.067 0.000 2.489 164 E HA 0.247 4.600 4.350 0.005 0.000 0.193 164 E C 0.432 177.123 176.600 0.151 0.000 1.057 164 E CA 0.226 56.702 56.400 0.127 0.000 0.866 164 E CB 0.135 29.899 29.700 0.108 0.000 0.916 164 E HN 0.535 nan 8.360 nan 0.000 0.500 165 A N 2.056 124.894 122.820 0.030 0.000 2.311 165 A HA 0.518 4.841 4.320 0.005 0.000 0.334 165 A C -2.588 174.807 177.584 -0.316 0.000 1.139 165 A CA -1.880 50.069 52.037 -0.146 0.000 0.830 165 A CB 0.646 19.570 19.000 -0.125 0.000 1.234 165 A HN -0.171 nan 8.150 nan 0.000 0.483 166 P HA 0.098 nan 4.420 nan 0.000 0.266 166 P C 0.270 177.370 177.300 -0.333 0.000 1.195 166 P CA 0.217 62.785 63.100 -0.888 0.000 0.768 166 P CB 0.717 31.685 31.700 -1.220 0.000 0.838 167 S N 3.063 118.684 115.700 -0.131 0.000 2.626 167 S HA 0.068 4.542 4.470 0.005 0.000 0.257 167 S C 1.182 175.767 174.600 -0.026 0.000 1.288 167 S CA -0.395 57.791 58.200 -0.023 0.000 0.980 167 S CB -0.107 63.163 63.200 0.116 0.000 0.975 167 S HN 0.351 nan 8.310 nan 0.000 0.577 168 L N 0.536 121.767 121.223 0.013 0.000 2.046 168 L HA -0.026 4.317 4.340 0.005 0.000 0.208 168 L C 2.193 179.109 176.870 0.077 0.000 1.077 168 L CA 1.785 56.627 54.840 0.003 0.000 0.747 168 L CB -1.151 40.898 42.059 -0.017 0.000 0.896 168 L HN 0.873 nan 8.230 nan 0.000 0.432 169 Y N 0.169 120.474 120.300 0.009 0.000 2.145 169 Y HA -0.260 4.293 4.550 0.005 0.000 0.286 169 Y C 2.402 178.318 175.900 0.027 0.000 1.145 169 Y CA 1.774 59.882 58.100 0.012 0.000 1.148 169 Y CB 0.103 38.679 38.460 0.194 0.000 0.981 169 Y HN 0.342 nan 8.280 nan 0.000 0.507 170 E N -0.111 120.078 120.200 -0.018 0.000 2.110 170 E HA -0.202 4.151 4.350 0.005 0.000 0.193 170 E C 1.942 178.457 176.600 -0.141 0.000 0.988 170 E CA 1.081 57.402 56.400 -0.130 0.000 0.804 170 E CB -0.047 29.668 29.700 0.025 0.000 0.745 170 E HN 0.502 nan 8.360 nan 0.000 0.458 171 E N 0.262 120.401 120.200 -0.101 0.000 2.150 171 E HA -0.155 4.198 4.350 0.005 0.000 0.193 171 E C 1.779 178.403 176.600 0.039 0.000 0.985 171 E CA 0.559 56.919 56.400 -0.066 0.000 0.814 171 E CB -0.178 29.479 29.700 -0.071 0.000 0.752 171 E HN 0.243 nan 8.360 nan 0.000 0.466 172 F N 1.493 121.372 119.950 -0.118 0.000 2.146 172 F HA -0.089 4.441 4.527 0.005 0.000 0.298 172 F C 2.019 177.783 175.800 -0.059 0.000 1.096 172 F CA 0.939 58.893 58.000 -0.077 0.000 1.275 172 F CB -0.380 38.555 39.000 -0.107 0.000 1.008 172 F HN -0.100 nan 8.300 nan 0.000 0.480 173 L N -0.126 120.870 121.223 -0.378 0.000 2.083 173 L HA -0.186 4.157 4.340 0.005 0.000 0.209 173 L C 2.574 179.261 176.870 -0.306 0.000 1.083 173 L CA 1.406 55.923 54.840 -0.537 0.000 0.752 173 L CB -0.663 40.971 42.059 -0.709 0.000 0.899 173 L HN 0.033 nan 8.230 nan 0.000 0.433 174 R N -1.167 119.249 120.500 -0.140 0.000 2.148 174 R HA -0.190 4.153 4.340 0.005 0.000 0.227 174 R C 2.241 178.540 176.300 -0.000 0.000 1.103 174 R CA 1.330 57.409 56.100 -0.034 0.000 0.983 174 R CB -0.408 29.894 30.300 0.004 0.000 0.874 174 R HN 0.315 nan 8.270 nan 0.000 0.451 175 Y N 1.258 121.505 120.300 -0.088 0.000 2.163 175 Y HA -0.140 4.413 4.550 0.005 0.000 0.288 175 Y C 1.704 177.639 175.900 0.058 0.000 1.136 175 Y CA 1.400 59.513 58.100 0.021 0.000 1.147 175 Y CB -0.247 38.228 38.460 0.025 0.000 0.987 175 Y HN -0.086 nan 8.280 nan 0.000 0.509 176 L N 0.168 121.209 121.223 -0.302 0.000 2.083 176 L HA -0.207 4.136 4.340 0.005 0.000 0.209 176 L C 2.827 179.634 176.870 -0.105 0.000 1.083 176 L CA 1.150 55.780 54.840 -0.351 0.000 0.752 176 L CB -1.069 40.614 42.059 -0.627 0.000 0.899 176 L HN 0.382 nan 8.230 nan 0.000 0.433 177 A N 0.162 122.904 122.820 -0.131 0.000 1.902 177 A HA -0.198 4.125 4.320 0.005 0.000 0.217 177 A C 2.386 179.914 177.584 -0.093 0.000 1.181 177 A CA 1.396 53.387 52.037 -0.077 0.000 0.623 177 A CB -0.468 18.503 19.000 -0.049 0.000 0.818 177 A HN 0.323 nan 8.150 nan 0.000 0.443 178 R N -1.926 118.498 120.500 -0.126 0.000 2.193 178 R HA -0.058 4.285 4.340 0.005 0.000 0.229 178 R C 0.389 176.422 176.300 -0.445 0.000 1.110 178 R CA 1.099 57.045 56.100 -0.257 0.000 0.988 178 R CB -0.261 29.870 30.300 -0.281 0.000 0.871 178 R HN 0.560 nan 8.270 nan 0.000 0.458 179 F N -0.505 119.297 119.950 -0.247 0.000 2.660 179 F HA 0.269 4.799 4.527 0.005 0.000 0.297 179 F C 1.380 177.038 175.800 -0.237 0.000 1.132 179 F CA 0.320 58.185 58.000 -0.226 0.000 1.372 179 F CB 0.889 39.724 39.000 -0.274 0.000 1.003 179 F HN 0.141 nan 8.300 nan 0.000 0.524 180 G N -0.699 108.032 108.800 -0.116 0.000 2.176 180 G HA2 -0.251 3.712 3.960 0.005 0.000 0.253 180 G HA3 -0.251 3.712 3.960 0.005 0.000 0.253 180 G C 0.299 175.076 174.900 -0.204 0.000 0.979 180 G CA -0.364 44.644 45.100 -0.153 0.000 0.641 180 G HN 0.392 nan 8.290 nan 0.000 0.530 181 H N 0.327 119.321 119.070 -0.128 0.000 2.707 181 H HA 0.435 4.994 4.556 0.005 0.000 0.359 181 H C 1.141 176.372 175.328 -0.162 0.000 1.113 181 H CA 0.567 56.502 56.048 -0.187 0.000 1.422 181 H CB 1.190 30.780 29.762 -0.286 0.000 1.443 181 H HN 0.428 nan 8.280 nan 0.000 0.591 182 A N 5.258 128.053 122.820 -0.042 0.000 3.052 182 A HA 0.095 4.418 4.320 0.005 0.000 0.266 182 A C 0.396 177.948 177.584 -0.054 0.000 1.855 182 A CA -0.210 51.797 52.037 -0.050 0.000 1.473 182 A CB -1.259 17.712 19.000 -0.048 0.000 1.038 182 A HN 0.350 nan 8.150 nan 0.000 0.619 183 I N 1.791 122.336 120.570 -0.043 0.000 2.342 183 I HA 0.247 4.420 4.170 0.005 0.000 0.291 183 I C -2.073 174.102 176.117 0.096 0.000 1.010 183 I CA -2.533 58.758 61.300 -0.014 0.000 1.308 183 I CB 0.613 38.575 38.000 -0.064 0.000 1.400 183 I HN 0.224 nan 8.210 nan 0.000 0.488 184 P HA -0.025 nan 4.420 nan 0.000 0.265 184 P C 0.654 178.019 177.300 0.107 0.000 1.187 184 P CA 0.038 63.225 63.100 0.146 0.000 0.766 184 P CB 0.626 32.421 31.700 0.159 0.000 0.820 185 Q N 3.015 122.822 119.800 0.013 0.000 2.181 185 Q HA -0.266 4.077 4.340 0.005 0.000 0.205 185 Q C 1.969 177.937 176.000 -0.053 0.000 0.980 185 Q CA 2.032 57.831 55.803 -0.007 0.000 0.862 185 Q CB -0.509 28.213 28.738 -0.027 0.000 0.905 185 Q HN 0.589 nan 8.270 nan 0.000 0.429 186 Q N -1.648 118.050 119.800 -0.170 0.000 2.234 186 Q HA -0.210 4.133 4.340 0.005 0.000 0.206 186 Q C 0.869 176.686 176.000 -0.304 0.000 0.980 186 Q CA 1.610 57.235 55.803 -0.297 0.000 0.869 186 Q CB -0.551 27.925 28.738 -0.435 0.000 0.912 186 Q HN 0.489 nan 8.270 nan 0.000 0.436 187 Y N 0.789 121.112 120.300 0.038 0.000 2.578 187 Y HA 0.025 4.578 4.550 0.005 0.000 0.297 187 Y C 1.920 177.977 175.900 0.261 0.000 1.176 187 Y CA 0.496 58.697 58.100 0.169 0.000 1.315 187 Y CB 0.175 38.706 38.460 0.118 0.000 1.031 187 Y HN 0.203 nan 8.280 nan 0.000 0.524 188 Q N -0.071 119.866 119.800 0.229 0.000 2.302 188 Q HA 0.336 4.679 4.340 0.005 0.000 0.202 188 Q C 0.373 176.524 176.000 0.250 0.000 0.936 188 Q CA 0.712 56.640 55.803 0.209 0.000 0.886 188 Q CB 0.435 29.231 28.738 0.098 0.000 0.986 188 Q HN 0.279 nan 8.270 nan 0.000 0.487 189 A N 0.774 123.661 122.820 0.110 0.000 2.530 189 A HA 0.653 4.976 4.320 0.005 0.000 0.297 189 A C -0.824 176.552 177.584 -0.346 0.000 1.059 189 A CA -0.757 51.282 52.037 0.002 0.000 0.782 189 A CB 1.152 20.166 19.000 0.023 0.000 1.301 189 A HN 0.258 nan 8.150 nan 0.000 0.394 190 R N 0.515 120.546 120.500 -0.782 0.000 2.835 190 R HA 0.583 4.926 4.340 0.005 0.000 0.271 190 R C -1.542 174.186 176.300 -0.953 0.000 1.013 190 R CA -0.713 54.906 56.100 -0.802 0.000 0.876 190 R CB 0.248 30.072 30.300 -0.794 0.000 1.348 190 R HN 0.326 nan 8.270 nan 0.000 0.453 191 D N 0.487 120.548 120.400 -0.564 0.000 2.455 191 D HA 0.112 4.755 4.640 0.005 0.000 0.234 191 D C -0.108 176.026 176.300 -0.278 0.000 1.224 191 D CA -0.301 53.492 54.000 -0.345 0.000 0.999 191 D CB -0.155 40.535 40.800 -0.182 0.000 1.072 191 D HN 0.495 nan 8.370 nan 0.000 0.514 192 W N 1.419 122.722 121.300 0.006 0.000 2.421 192 W HA -0.153 4.510 4.660 0.005 0.000 0.270 192 W C 2.510 179.018 176.519 -0.018 0.000 1.233 192 W CA 0.921 58.274 57.345 0.013 0.000 1.226 192 W CB -0.395 29.073 29.460 0.014 0.000 1.121 192 W HN 0.400 nan 8.180 nan 0.000 0.579 193 T N -1.730 112.903 114.554 0.132 0.000 3.007 193 T HA 0.116 4.470 4.350 0.005 0.000 0.270 193 T C 0.945 175.638 174.700 -0.012 0.000 1.107 193 T CA 0.602 62.719 62.100 0.027 0.000 1.118 193 T CB -0.433 68.439 68.868 0.007 0.000 0.889 193 T HN 0.027 nan 8.240 nan 0.000 0.506 194 A N 1.238 124.067 122.820 0.015 0.000 2.328 194 A HA 0.764 5.087 4.320 0.005 0.000 0.284 194 A C 0.665 178.286 177.584 0.062 0.000 1.160 194 A CA -0.436 51.606 52.037 0.010 0.000 0.818 194 A CB 0.089 19.081 19.000 -0.014 0.000 1.087 194 A HN 0.749 nan 8.150 nan 0.000 0.504 195 A N 2.264 125.114 122.820 0.050 0.000 2.511 195 A HA 0.370 4.693 4.320 0.005 0.000 0.242 195 A C 0.434 178.116 177.584 0.164 0.000 1.069 195 A CA 0.027 52.128 52.037 0.107 0.000 0.763 195 A CB -0.496 18.548 19.000 0.073 0.000 1.001 195 A HN 1.139 nan 8.150 nan 0.000 0.498 196 H N 1.483 120.662 119.070 0.183 0.000 2.972 196 H HA 0.310 4.870 4.556 0.006 0.000 0.343 196 H C -0.384 175.058 175.328 0.190 0.000 1.054 196 H CA 0.907 57.100 56.048 0.241 0.000 1.412 196 H CB 0.321 30.304 29.762 0.369 0.000 1.385 196 H HN 0.327 nan 8.280 nan 0.000 0.600 197 V N 4.456 124.064 119.914 -0.510 0.000 2.555 197 V HA 0.459 4.582 4.120 0.005 0.000 0.302 197 V C 0.189 176.011 176.094 -0.454 0.000 1.038 197 V CA -0.694 61.410 62.300 -0.327 0.000 0.887 197 V CB 1.419 33.153 31.823 -0.148 0.000 0.991 197 V HN 1.158 nan 8.190 nan 0.000 0.434 198 A N 2.795 125.540 122.820 -0.125 0.000 2.591 198 A HA 0.107 4.430 4.320 0.005 0.000 0.244 198 A C 0.145 177.775 177.584 0.076 0.000 1.031 198 A CA 0.571 52.645 52.037 0.061 0.000 0.767 198 A CB -0.261 18.794 19.000 0.091 0.000 0.942 198 A HN 0.833 nan 8.150 nan 0.000 0.514 199 D N 2.098 122.629 120.400 0.218 0.000 2.453 199 D HA 0.279 4.922 4.640 0.005 0.000 0.238 199 D C 0.101 176.529 176.300 0.213 0.000 1.088 199 D CA -0.484 53.650 54.000 0.224 0.000 0.854 199 D CB 0.905 41.930 40.800 0.376 0.000 1.076 199 D HN 0.445 nan 8.370 nan 0.000 0.533 200 D N 1.204 121.691 120.400 0.145 0.000 2.218 200 D HA -0.147 4.496 4.640 0.005 0.000 0.204 200 D C 1.935 178.307 176.300 0.119 0.000 0.976 200 D CA 1.250 55.326 54.000 0.128 0.000 0.853 200 D CB -0.038 40.815 40.800 0.088 0.000 0.939 200 D HN 0.567 nan 8.370 nan 0.000 0.481 201 T N -1.746 112.876 114.554 0.113 0.000 3.098 201 T HA -0.025 4.329 4.350 0.005 0.000 0.266 201 T C 1.896 176.639 174.700 0.072 0.000 1.145 201 T CA 0.382 62.533 62.100 0.085 0.000 1.092 201 T CB -0.294 68.622 68.868 0.080 0.000 0.908 201 T HN 0.156 nan 8.240 nan 0.000 0.526 202 L N -0.281 121.010 121.223 0.112 0.000 2.509 202 L HA 0.313 4.656 4.340 0.005 0.000 0.222 202 L C 2.958 179.868 176.870 0.067 0.000 1.123 202 L CA 0.031 54.892 54.840 0.035 0.000 0.856 202 L CB -0.384 41.761 42.059 0.142 0.000 0.985 202 L HN 0.214 nan 8.230 nan 0.000 0.456 203 R N 1.395 121.988 120.500 0.156 0.000 2.096 203 R HA -0.162 4.181 4.340 0.005 0.000 0.240 203 R C -0.462 175.911 176.300 0.121 0.000 1.139 203 R CA 1.964 58.176 56.100 0.188 0.000 0.952 203 R CB -1.062 29.325 30.300 0.146 0.000 0.854 203 R HN 0.211 nan 8.270 nan 0.000 0.436 204 P HA -0.100 nan 4.420 nan 0.000 0.218 204 P C 1.423 178.704 177.300 -0.031 0.000 1.149 204 P CA 1.099 64.214 63.100 0.024 0.000 0.817 204 P CB -0.019 31.688 31.700 0.011 0.000 0.785 205 V N -0.668 119.161 119.914 -0.142 0.000 2.295 205 V HA -0.215 3.908 4.120 0.005 0.000 0.246 205 V C 2.460 178.366 176.094 -0.313 0.000 1.049 205 V CA 1.882 63.995 62.300 -0.312 0.000 1.024 205 V CB -1.547 29.927 31.823 -0.582 0.000 0.648 205 V HN -0.076 nan 8.190 nan 0.000 0.447 206 F N 0.419 120.390 119.950 0.034 0.000 2.367 206 F HA -0.005 4.525 4.527 0.005 0.000 0.298 206 F C 2.373 178.298 175.800 0.207 0.000 1.094 206 F CA 0.776 58.854 58.000 0.131 0.000 1.409 206 F CB -0.652 38.476 39.000 0.212 0.000 1.064 206 F HN 0.220 nan 8.300 nan 0.000 0.528 207 E N 0.141 120.505 120.200 0.272 0.000 2.077 207 E HA -0.234 4.120 4.350 0.005 0.000 0.193 207 E C 2.300 179.007 176.600 0.177 0.000 0.989 207 E CA 1.025 57.555 56.400 0.216 0.000 0.800 207 E CB -0.259 29.522 29.700 0.135 0.000 0.746 207 E HN 0.314 nan 8.360 nan 0.000 0.452 208 R N 1.021 121.575 120.500 0.090 0.000 2.096 208 R HA -0.150 4.193 4.340 0.005 0.000 0.235 208 R C 2.262 178.602 176.300 0.066 0.000 1.127 208 R CA 1.148 57.283 56.100 0.059 0.000 0.968 208 R CB -0.189 30.090 30.300 -0.035 0.000 0.861 208 R HN 0.144 nan 8.270 nan 0.000 0.440 209 I N -0.286 120.268 120.570 -0.026 0.000 2.142 209 I HA -0.291 3.882 4.170 0.005 0.000 0.240 209 I C 1.698 177.824 176.117 0.015 0.000 1.078 209 I CA 1.400 62.680 61.300 -0.033 0.000 1.343 209 I CB -0.321 37.637 38.000 -0.070 0.000 1.046 209 I HN 0.202 nan 8.210 nan 0.000 0.405 210 Y N 0.549 120.910 120.300 0.102 0.000 2.509 210 Y HA -0.152 4.401 4.550 0.005 0.000 0.293 210 Y C 2.300 178.196 175.900 -0.008 0.000 1.133 210 Y CA 0.966 59.082 58.100 0.028 0.000 1.283 210 Y CB -0.178 38.336 38.460 0.091 0.000 1.001 210 Y HN 0.190 nan 8.280 nan 0.000 0.555 211 E N -0.241 120.064 120.200 0.173 0.000 2.478 211 E HA -0.026 4.328 4.350 0.005 0.000 0.194 211 E C 0.149 176.801 176.600 0.087 0.000 1.045 211 E CA 0.162 56.634 56.400 0.120 0.000 0.868 211 E CB 0.122 29.895 29.700 0.122 0.000 0.885 211 E HN 0.318 nan 8.360 nan 0.000 0.505 212 N N -0.368 118.393 118.700 0.103 0.000 2.732 212 N HA -0.002 4.741 4.740 0.005 0.000 0.235 212 N C 0.517 176.046 175.510 0.032 0.000 1.466 212 N CA 0.136 53.227 53.050 0.069 0.000 0.751 212 N CB 0.510 39.061 38.487 0.105 0.000 1.317 212 N HN -0.026 nan 8.380 nan 0.000 0.525 213 T N -1.984 112.498 114.554 -0.121 0.000 2.881 213 T HA -0.151 4.202 4.350 0.005 0.000 0.270 213 T C 1.275 175.974 174.700 -0.002 0.000 1.068 213 T CA 1.320 63.261 62.100 -0.265 0.000 1.131 213 T CB -0.103 68.309 68.868 -0.760 0.000 0.871 213 T HN 0.278 nan 8.240 nan 0.000 0.479 214 D N 1.213 121.617 120.400 0.006 0.000 2.117 214 D HA -0.081 4.563 4.640 0.005 0.000 0.198 214 D C 2.372 178.754 176.300 0.135 0.000 0.982 214 D CA 0.958 54.997 54.000 0.065 0.000 0.828 214 D CB -0.155 40.649 40.800 0.007 0.000 0.967 214 D HN 0.433 nan 8.370 nan 0.000 0.464 215 R N -1.157 119.326 120.500 -0.028 0.000 2.062 215 R HA -0.084 4.259 4.340 0.005 0.000 0.229 215 R C 0.648 176.800 176.300 -0.247 0.000 1.128 215 R CA 0.903 56.880 56.100 -0.205 0.000 0.960 215 R CB -0.158 29.816 30.300 -0.544 0.000 0.855 215 R HN 0.220 nan 8.270 nan 0.000 0.432 216 Y N 1.342 121.683 120.300 0.069 0.000 2.882 216 Y HA 0.069 4.622 4.550 0.006 0.000 0.361 216 Y C 0.942 176.857 175.900 0.025 0.000 1.058 216 Y CA -1.179 56.919 58.100 -0.003 0.000 1.575 216 Y CB -0.601 37.874 38.460 0.026 0.000 1.383 216 Y HN 0.308 nan 8.280 nan 0.000 0.515 217 W N -0.075 121.312 121.300 0.145 0.000 2.374 217 W HA -0.138 4.525 4.660 0.005 0.000 0.288 217 W C 0.996 177.622 176.519 0.178 0.000 1.218 217 W CA 0.834 58.292 57.345 0.188 0.000 1.245 217 W CB -0.687 28.843 29.460 0.117 0.000 1.126 217 W HN 0.198 nan 8.180 nan 0.000 0.545 218 R N 1.060 121.142 120.500 -0.696 0.000 2.062 218 R HA -0.130 4.213 4.340 0.005 0.000 0.231 218 R C 2.146 178.368 176.300 -0.129 0.000 1.136 218 R CA 2.160 57.898 56.100 -0.603 0.000 0.948 218 R CB -0.494 29.308 30.300 -0.830 0.000 0.845 218 R HN 0.111 nan 8.270 nan 0.000 0.430 219 E N 0.052 120.250 120.200 -0.003 0.000 2.110 219 E HA -0.213 4.141 4.350 0.005 0.000 0.193 219 E C 1.645 178.338 176.600 0.155 0.000 0.988 219 E CA 1.074 57.568 56.400 0.156 0.000 0.804 219 E CB -0.321 29.420 29.700 0.068 0.000 0.745 219 E HN 0.312 nan 8.360 nan 0.000 0.458 220 Y N 1.373 121.647 120.300 -0.044 0.000 2.145 220 Y HA -0.237 4.316 4.550 0.005 0.000 0.286 220 Y C 2.219 178.059 175.900 -0.100 0.000 1.145 220 Y CA 1.598 59.605 58.100 -0.156 0.000 1.148 220 Y CB -0.563 37.846 38.460 -0.085 0.000 0.981 220 Y HN -0.065 nan 8.280 nan 0.000 0.507 221 S N 0.546 116.201 115.700 -0.075 0.000 2.359 221 S HA -0.193 4.280 4.470 0.005 0.000 0.224 221 S C 2.144 176.613 174.600 -0.217 0.000 1.035 221 S CA 1.688 59.784 58.200 -0.175 0.000 1.018 221 S CB -0.652 62.552 63.200 0.008 0.000 0.876 221 S HN 0.474 nan 8.310 nan 0.000 0.448 222 L N 0.569 121.667 121.223 -0.208 0.000 2.093 222 L HA -0.139 4.204 4.340 0.005 0.000 0.208 222 L C 2.602 179.153 176.870 -0.532 0.000 1.085 222 L CA 0.752 55.355 54.840 -0.394 0.000 0.755 222 L CB -0.695 41.091 42.059 -0.455 0.000 0.904 222 L HN 0.412 nan 8.230 nan 0.000 0.435 223 C N -0.203 118.890 119.300 -0.344 0.000 2.413 223 C HA -0.134 4.329 4.460 0.005 0.000 0.276 223 C C 2.754 177.590 174.990 -0.256 0.000 1.236 223 C CA 0.577 59.431 59.018 -0.273 0.000 1.735 223 C CB -0.664 27.067 27.740 -0.015 0.000 2.031 223 C HN 0.495 nan 8.230 nan 0.000 0.474 224 E N 0.879 120.937 120.200 -0.236 0.000 2.150 224 E HA -0.139 4.214 4.350 0.005 0.000 0.193 224 E C 1.640 178.127 176.600 -0.189 0.000 0.985 224 E CA 1.116 57.395 56.400 -0.201 0.000 0.814 224 E CB -0.545 28.989 29.700 -0.275 0.000 0.752 224 E HN 0.621 nan 8.360 nan 0.000 0.466 225 D N 0.583 120.844 120.400 -0.231 0.000 2.117 225 D HA -0.100 4.543 4.640 0.005 0.000 0.197 225 D C 2.177 178.361 176.300 -0.194 0.000 0.987 225 D CA 0.620 54.503 54.000 -0.194 0.000 0.829 225 D CB -0.178 40.487 40.800 -0.225 0.000 0.961 225 D HN 0.176 nan 8.370 nan 0.000 0.460 226 L N 0.210 121.235 121.223 -0.329 0.000 2.093 226 L HA -0.107 4.236 4.340 0.005 0.000 0.208 226 L C 2.501 179.365 176.870 -0.010 0.000 1.085 226 L CA 0.429 55.047 54.840 -0.370 0.000 0.755 226 L CB -0.273 41.232 42.059 -0.923 0.000 0.904 226 L HN -0.065 nan 8.230 nan 0.000 0.435 227 V N -0.217 119.641 119.914 -0.094 0.000 2.343 227 V HA -0.281 3.842 4.120 0.005 0.000 0.247 227 V C 2.135 178.302 176.094 0.122 0.000 1.051 227 V CA 1.832 64.112 62.300 -0.033 0.000 1.036 227 V CB -0.501 31.176 31.823 -0.243 0.000 0.654 227 V HN 0.420 nan 8.190 nan 0.000 0.451 228 D N 0.129 120.557 120.400 0.045 0.000 2.104 228 D HA -0.144 4.499 4.640 0.005 0.000 0.194 228 D C 2.201 178.582 176.300 0.134 0.000 0.994 228 D CA 1.423 55.466 54.000 0.072 0.000 0.830 228 D CB -0.433 40.375 40.800 0.014 0.000 0.959 228 D HN 0.308 nan 8.370 nan 0.000 0.452 229 V N 0.907 120.904 119.914 0.138 0.000 2.287 229 V HA -0.250 3.874 4.120 0.005 0.000 0.248 229 V C 2.478 178.745 176.094 0.289 0.000 1.053 229 V CA 2.092 64.503 62.300 0.184 0.000 1.027 229 V CB -0.492 31.421 31.823 0.150 0.000 0.646 229 V HN 0.237 nan 8.190 nan 0.000 0.447 230 E N -0.138 120.286 120.200 0.374 0.000 2.072 230 E HA -0.204 4.149 4.350 0.005 0.000 0.191 230 E C 2.158 178.975 176.600 0.362 0.000 0.985 230 E CA 1.800 58.423 56.400 0.371 0.000 0.801 230 E CB -0.198 29.715 29.700 0.354 0.000 0.750 230 E HN 0.598 nan 8.360 nan 0.000 0.452 231 T N 0.398 115.153 114.554 0.335 0.000 2.746 231 T HA -0.210 4.143 4.350 0.005 0.000 0.267 231 T C 1.788 176.627 174.700 0.232 0.000 1.039 231 T CA 1.524 63.776 62.100 0.254 0.000 1.142 231 T CB -0.285 68.717 68.868 0.223 0.000 0.866 231 T HN 0.172 nan 8.240 nan 0.000 0.444 232 Q N 0.135 120.075 119.800 0.234 0.000 2.119 232 Q HA -0.003 4.341 4.340 0.005 0.000 0.201 232 Q C 1.796 177.973 176.000 0.295 0.000 0.972 232 Q CA 1.307 57.239 55.803 0.215 0.000 0.847 232 Q CB -0.599 28.236 28.738 0.160 0.000 0.903 232 Q HN 0.536 nan 8.270 nan 0.000 0.433 233 F N 0.316 120.404 119.950 0.229 0.000 2.146 233 F HA -0.160 4.370 4.527 0.004 0.000 0.298 233 F C 2.027 178.054 175.800 0.378 0.000 1.096 233 F CA 1.421 59.606 58.000 0.308 0.000 1.275 233 F CB -0.014 39.172 39.000 0.310 0.000 1.008 233 F HN 0.127 nan 8.300 nan 0.000 0.480 234 Q N -0.203 119.906 119.800 0.514 0.000 2.170 234 Q HA -0.174 4.169 4.340 0.005 0.000 0.203 234 Q C 2.294 178.460 176.000 0.278 0.000 0.976 234 Q CA 1.148 57.158 55.803 0.346 0.000 0.858 234 Q CB -0.892 27.943 28.738 0.160 0.000 0.907 234 Q HN 0.433 nan 8.270 nan 0.000 0.433 235 L N -0.453 120.919 121.223 0.248 0.000 2.093 235 L HA -0.113 4.230 4.340 0.005 0.000 0.208 235 L C 2.009 179.019 176.870 0.234 0.000 1.085 235 L CA 1.610 56.573 54.840 0.204 0.000 0.755 235 L CB -0.717 41.441 42.059 0.166 0.000 0.904 235 L HN 0.285 nan 8.230 nan 0.000 0.435 236 W N 0.654 122.020 121.300 0.109 0.000 2.355 236 W HA -0.200 4.463 4.660 0.004 0.000 0.309 236 W C 2.644 179.206 176.519 0.071 0.000 1.206 236 W CA 1.928 59.345 57.345 0.121 0.000 1.284 236 W CB -0.107 29.343 29.460 -0.018 0.000 1.145 236 W HN 0.004 nan 8.180 nan 0.000 0.502 237 R N -0.963 119.725 120.500 0.313 0.000 2.096 237 R HA -0.182 4.161 4.340 0.005 0.000 0.235 237 R C 2.281 178.511 176.300 -0.116 0.000 1.127 237 R CA 1.763 57.960 56.100 0.162 0.000 0.968 237 R CB -1.043 29.484 30.300 0.378 0.000 0.861 237 R HN 0.271 nan 8.270 nan 0.000 0.440 238 F N 1.518 121.364 119.950 -0.173 0.000 2.113 238 F HA -0.102 4.428 4.527 0.005 0.000 0.297 238 F C 2.260 177.816 175.800 -0.407 0.000 1.103 238 F CA 1.374 59.234 58.000 -0.234 0.000 1.248 238 F CB 0.037 38.956 39.000 -0.134 0.000 0.999 238 F HN -0.193 nan 8.300 nan 0.000 0.475 239 R N -0.923 119.305 120.500 -0.453 0.000 2.092 239 R HA -0.193 4.150 4.340 0.005 0.000 0.231 239 R C 2.358 177.815 176.300 -1.407 0.000 1.119 239 R CA 1.494 57.132 56.100 -0.770 0.000 0.970 239 R CB -1.148 28.808 30.300 -0.574 0.000 0.864 239 R HN 0.544 nan 8.270 nan 0.000 0.440 240 H N 0.567 118.494 119.070 -1.905 0.000 2.290 240 H HA -0.146 4.414 4.556 0.006 0.000 0.298 240 H C 2.252 176.879 175.328 -1.167 0.000 1.087 240 H CA 1.638 56.401 56.048 -2.142 0.000 1.291 240 H CB 0.087 28.851 29.762 -1.663 0.000 1.369 240 H HN 0.054 nan 8.280 nan 0.000 0.492 241 M N 0.757 119.786 119.600 -0.951 0.000 2.080 241 M HA -0.173 4.310 4.480 0.005 0.000 0.260 241 M C 2.070 177.941 176.300 -0.715 0.000 1.068 241 M CA 1.479 56.309 55.300 -0.783 0.000 1.109 241 M CB -0.481 31.760 32.600 -0.597 0.000 1.342 241 M HN 0.295 nan 8.290 nan 0.000 0.405 242 R N -0.524 119.488 120.500 -0.814 0.000 2.115 242 R HA -0.042 4.302 4.340 0.005 0.000 0.230 242 R C 2.049 178.055 176.300 -0.491 0.000 1.111 242 R CA 1.783 57.491 56.100 -0.654 0.000 0.976 242 R CB -1.514 28.367 30.300 -0.698 0.000 0.870 242 R HN 0.453 nan 8.270 nan 0.000 0.445 243 T N 1.043 115.273 114.554 -0.541 0.000 2.812 243 T HA -0.045 4.309 4.350 0.005 0.000 0.264 243 T C 2.075 176.586 174.700 -0.315 0.000 1.042 243 T CA 1.181 63.069 62.100 -0.353 0.000 1.140 243 T CB -0.153 68.535 68.868 -0.299 0.000 0.870 243 T HN -0.048 nan 8.240 nan 0.000 0.445 244 V N 1.817 121.491 119.914 -0.400 0.000 2.332 244 V HA -0.203 3.920 4.120 0.005 0.000 0.248 244 V C 2.450 178.340 176.094 -0.340 0.000 1.055 244 V CA 1.767 63.866 62.300 -0.335 0.000 1.038 244 V CB -0.633 30.953 31.823 -0.396 0.000 0.651 244 V HN 0.478 nan 8.190 nan 0.000 0.450 245 M N 0.669 120.024 119.600 -0.409 0.000 2.108 245 M HA -0.221 4.263 4.480 0.005 0.000 0.261 245 M C 2.369 178.464 176.300 -0.342 0.000 1.066 245 M CA 2.052 57.078 55.300 -0.457 0.000 1.107 245 M CB -0.192 32.121 32.600 -0.478 0.000 1.356 245 M HN 0.428 nan 8.290 nan 0.000 0.406 246 R N -1.118 119.223 120.500 -0.264 0.000 2.275 246 R HA 0.035 4.378 4.340 0.005 0.000 0.199 246 R C 1.230 177.444 176.300 -0.144 0.000 0.989 246 R CA 0.787 56.780 56.100 -0.177 0.000 1.016 246 R CB -0.317 29.900 30.300 -0.139 0.000 0.918 246 R HN 0.288 nan 8.270 nan 0.000 0.473 247 V N 1.541 121.349 119.914 -0.178 0.000 2.521 247 V HA 0.018 4.141 4.120 0.005 0.000 0.239 247 V C 2.050 178.079 176.094 -0.108 0.000 1.053 247 V CA 1.225 63.425 62.300 -0.166 0.000 1.073 247 V CB 0.122 31.771 31.823 -0.290 0.000 0.746 247 V HN 0.480 nan 8.190 nan 0.000 0.476 248 I N -2.547 117.946 120.570 -0.129 0.000 4.082 248 I HA 0.664 4.837 4.170 0.005 0.000 0.337 248 I C 1.242 177.290 176.117 -0.116 0.000 1.352 248 I CA 0.593 61.857 61.300 -0.060 0.000 1.097 248 I CB 0.144 38.136 38.000 -0.013 0.000 1.048 248 I HN 0.324 nan 8.210 nan 0.000 0.393 249 G N 2.868 111.530 108.800 -0.230 0.000 2.556 249 G HA2 -0.343 3.621 3.960 0.005 0.000 0.283 249 G HA3 -0.343 3.621 3.960 0.005 0.000 0.283 249 G C -0.072 174.517 174.900 -0.517 0.000 1.177 249 G CA 0.702 45.578 45.100 -0.372 0.000 0.978 249 G HN 0.374 nan 8.290 nan 0.000 0.554 250 F N 2.863 122.787 119.950 -0.043 0.000 2.730 250 F HA 0.399 4.929 4.527 0.005 0.000 0.295 250 F C 1.405 177.189 175.800 -0.026 0.000 1.143 250 F CA 0.002 57.980 58.000 -0.037 0.000 1.367 250 F CB 0.410 39.391 39.000 -0.031 0.000 0.970 250 F HN 0.106 nan 8.300 nan 0.000 0.514 251 K N 0.950 121.389 120.400 0.065 0.000 2.258 251 K HA 0.280 4.603 4.320 0.005 0.000 0.264 251 K C 0.603 177.221 176.600 0.029 0.000 1.007 251 K CA -0.522 55.791 56.287 0.043 0.000 0.941 251 K CB 0.811 33.318 32.500 0.012 0.000 0.966 251 K HN 0.175 nan 8.250 nan 0.000 0.480 252 R N 0.423 120.937 120.500 0.025 0.000 2.641 252 R HA 0.076 4.419 4.340 0.005 0.000 0.269 252 R C 0.601 176.898 176.300 -0.006 0.000 1.074 252 R CA -0.205 55.904 56.100 0.015 0.000 1.133 252 R CB 0.474 30.782 30.300 0.013 0.000 1.029 252 R HN 0.740 nan 8.270 nan 0.000 0.488 253 G N -0.336 108.450 108.800 -0.023 0.000 2.507 253 G HA2 0.057 4.020 3.960 0.005 0.000 0.271 253 G HA3 0.057 4.020 3.960 0.005 0.000 0.271 253 G C 1.078 175.959 174.900 -0.032 0.000 1.189 253 G CA -0.474 44.601 45.100 -0.041 0.000 0.859 253 G HN 0.697 nan 8.290 nan 0.000 0.542 254 T N -1.587 112.953 114.554 -0.023 0.000 2.929 254 T HA -0.038 4.315 4.350 0.005 0.000 0.271 254 T C 2.140 176.834 174.700 -0.010 0.000 1.085 254 T CA 1.320 63.410 62.100 -0.016 0.000 1.125 254 T CB -0.049 68.817 68.868 -0.003 0.000 0.874 254 T HN 0.593 nan 8.240 nan 0.000 0.494 255 G N 0.288 109.072 108.800 -0.026 0.000 2.813 255 G HA2 0.413 4.376 3.960 0.005 0.000 0.209 255 G HA3 0.413 4.376 3.960 0.005 0.000 0.209 255 G C 1.206 176.160 174.900 0.089 0.000 1.150 255 G CA 0.027 45.153 45.100 0.043 0.000 0.785 255 G HN 1.166 nan 8.290 nan 0.000 0.535 256 G N -0.544 108.269 108.800 0.023 0.000 2.179 256 G HA2 -0.169 3.794 3.960 0.005 0.000 0.220 256 G HA3 -0.169 3.794 3.960 0.005 0.000 0.220 256 G C 0.626 175.529 174.900 0.005 0.000 0.990 256 G CA 0.761 45.872 45.100 0.019 0.000 0.646 256 G HN 1.410 nan 8.290 nan 0.000 0.517 257 S N -0.318 115.361 115.700 -0.035 0.000 2.738 257 S HA 0.700 5.173 4.470 0.005 0.000 0.284 257 S C 1.752 176.349 174.600 -0.006 0.000 1.146 257 S CA 0.852 59.006 58.200 -0.076 0.000 0.997 257 S CB 1.536 64.521 63.200 -0.357 0.000 1.081 257 S HN 1.437 nan 8.310 nan 0.000 0.553 258 S N -0.295 115.447 115.700 0.069 0.000 2.555 258 S HA 0.369 4.842 4.470 0.005 0.000 0.230 258 S C 1.465 176.113 174.600 0.081 0.000 0.978 258 S CA 0.462 58.717 58.200 0.091 0.000 0.934 258 S CB -1.547 61.732 63.200 0.132 0.000 0.766 258 S HN 2.045 nan 8.310 nan 0.000 0.533 259 G N 1.030 109.864 108.800 0.056 0.000 2.650 259 G HA2 -0.351 3.612 3.960 0.005 0.000 0.264 259 G HA3 -0.351 3.612 3.960 0.005 0.000 0.264 259 G C 0.671 175.580 174.900 0.015 0.000 1.263 259 G CA 0.025 45.127 45.100 0.003 0.000 0.960 259 G HN 0.721 nan 8.290 nan 0.000 0.548 260 V N 2.387 122.266 119.914 -0.059 0.000 2.324 260 V HA -0.062 4.061 4.120 0.005 0.000 0.250 260 V C 3.265 179.362 176.094 0.004 0.000 1.060 260 V CA 3.523 65.755 62.300 -0.114 0.000 1.042 260 V CB -1.379 30.303 31.823 -0.235 0.000 0.650 260 V HN 1.499 nan 8.190 nan 0.000 0.450 261 G N -1.014 107.848 108.800 0.104 0.000 2.469 261 G HA2 -0.347 3.616 3.960 0.005 0.000 0.219 261 G HA3 -0.347 3.616 3.960 0.005 0.000 0.219 261 G C 1.569 176.536 174.900 0.112 0.000 1.150 261 G CA 1.145 46.314 45.100 0.115 0.000 0.763 261 G HN 0.530 nan 8.290 nan 0.000 0.561 262 F N 0.980 120.940 119.950 0.017 0.000 2.186 262 F HA 0.124 4.652 4.527 0.002 0.000 0.299 262 F C 2.346 178.159 175.800 0.022 0.000 1.090 262 F CA 0.975 59.001 58.000 0.044 0.000 1.307 262 F CB -0.028 39.022 39.000 0.082 0.000 1.019 262 F HN 0.037 nan 8.300 nan 0.000 0.489 263 L N -0.237 121.021 121.223 0.059 0.000 2.217 263 L HA -0.151 4.192 4.340 0.005 0.000 0.211 263 L C 2.301 179.087 176.870 -0.140 0.000 1.107 263 L CA 0.939 55.724 54.840 -0.092 0.000 0.783 263 L CB -0.666 41.253 42.059 -0.233 0.000 0.919 263 L HN 0.226 nan 8.230 nan 0.000 0.442 264 Q N -0.432 119.304 119.800 -0.106 0.000 2.172 264 Q HA -0.183 4.160 4.340 0.005 0.000 0.200 264 Q C 2.146 178.098 176.000 -0.081 0.000 0.964 264 Q CA 1.039 56.798 55.803 -0.074 0.000 0.855 264 Q CB 0.087 28.806 28.738 -0.032 0.000 0.918 264 Q HN 0.565 nan 8.270 nan 0.000 0.444 265 Q N -0.276 119.443 119.800 -0.135 0.000 2.172 265 Q HA -0.049 4.294 4.340 0.005 0.000 0.200 265 Q C 1.994 177.886 176.000 -0.180 0.000 0.964 265 Q CA 0.971 56.680 55.803 -0.157 0.000 0.855 265 Q CB -0.027 28.592 28.738 -0.199 0.000 0.918 265 Q HN 0.324 nan 8.270 nan 0.000 0.444 266 A N 0.889 123.578 122.820 -0.219 0.000 2.019 266 A HA -0.128 4.196 4.320 0.005 0.000 0.219 266 A C 1.940 179.495 177.584 -0.047 0.000 1.164 266 A CA 0.917 52.880 52.037 -0.122 0.000 0.644 266 A CB -0.502 18.480 19.000 -0.029 0.000 0.805 266 A HN 0.300 nan 8.150 nan 0.000 0.449 267 L N -1.074 120.127 121.223 -0.036 0.000 2.456 267 L HA -0.099 4.244 4.340 0.005 0.000 0.224 267 L C 2.683 179.507 176.870 -0.077 0.000 1.148 267 L CA 0.639 55.471 54.840 -0.013 0.000 0.825 267 L CB -0.249 41.827 42.059 0.029 0.000 0.937 267 L HN 0.437 nan 8.230 nan 0.000 0.450 268 A N -0.473 122.289 122.820 -0.097 0.000 2.132 268 A HA 0.172 4.496 4.320 0.005 0.000 0.213 268 A C 1.100 178.590 177.584 -0.157 0.000 1.154 268 A CA -0.050 51.918 52.037 -0.115 0.000 0.753 268 A CB -0.130 18.815 19.000 -0.091 0.000 0.826 268 A HN 0.217 nan 8.150 nan 0.000 0.469 269 L N 0.187 121.299 121.223 -0.185 0.000 2.439 269 L HA 0.313 4.656 4.340 0.005 0.000 0.269 269 L C 0.521 177.149 176.870 -0.403 0.000 1.179 269 L CA 0.049 54.731 54.840 -0.263 0.000 0.828 269 L CB 0.964 42.856 42.059 -0.278 0.000 1.106 269 L HN 0.153 nan 8.230 nan 0.000 0.467 270 T N 0.580 114.879 114.554 -0.424 0.000 2.886 270 T HA 0.448 4.801 4.350 0.005 0.000 0.292 270 T C 0.423 174.818 174.700 -0.507 0.000 1.012 270 T CA -0.418 61.396 62.100 -0.478 0.000 0.982 270 T CB 0.773 69.476 68.868 -0.275 0.000 1.018 270 T HN 0.310 nan 8.240 nan 0.000 0.451 271 F N 2.570 122.227 119.950 -0.488 0.000 2.220 271 F HA 0.396 4.927 4.527 0.006 0.000 0.290 271 F C 0.696 176.100 175.800 -0.659 0.000 1.080 271 F CA 0.081 57.634 58.000 -0.744 0.000 1.318 271 F CB 0.127 38.220 39.000 -1.512 0.000 1.063 271 F HN 0.501 nan 8.300 nan 0.000 0.498 272 F N 0.945 120.848 119.950 -0.079 0.000 2.471 272 F HA 0.401 4.931 4.527 0.006 0.000 0.318 272 F C -1.751 174.036 175.800 -0.022 0.000 1.308 272 F CA -3.710 53.987 58.000 -0.505 0.000 1.162 272 F CB -0.833 37.747 39.000 -0.700 0.000 1.383 272 F HN -0.203 nan 8.300 nan 0.000 0.552 273 P HA -0.226 nan 4.420 nan 0.000 0.216 273 P C 0.885 178.360 177.300 0.291 0.000 1.153 273 P CA 1.781 65.038 63.100 0.261 0.000 0.858 273 P CB 0.502 32.330 31.700 0.214 0.000 0.789 274 E N -0.089 120.313 120.200 0.337 0.000 2.153 274 E HA -0.083 4.270 4.350 0.005 0.000 0.194 274 E C 2.220 178.847 176.600 0.044 0.000 0.988 274 E CA 0.765 57.347 56.400 0.303 0.000 0.811 274 E CB -0.971 29.064 29.700 0.559 0.000 0.746 274 E HN 0.286 nan 8.360 nan 0.000 0.466 275 L N -0.738 120.409 121.223 -0.125 0.000 2.141 275 L HA -0.086 4.257 4.340 0.005 0.000 0.209 275 L C 1.667 178.322 176.870 -0.357 0.000 1.094 275 L CA 0.871 55.474 54.840 -0.395 0.000 0.763 275 L CB -0.230 41.564 42.059 -0.442 0.000 0.908 275 L HN 0.147 nan 8.230 nan 0.000 0.437 276 F N -0.203 119.718 119.950 -0.049 0.000 2.317 276 F HA -0.075 4.456 4.527 0.006 0.000 0.293 276 F C 2.268 178.050 175.800 -0.030 0.000 1.085 276 F CA 0.607 58.583 58.000 -0.041 0.000 1.390 276 F CB -0.215 38.772 39.000 -0.023 0.000 1.077 276 F HN 0.033 nan 8.300 nan 0.000 0.517 277 D N -0.041 120.466 120.400 0.177 0.000 2.178 277 D HA -0.150 4.493 4.640 0.005 0.000 0.202 277 D C 2.468 178.814 176.300 0.078 0.000 0.974 277 D CA 0.935 55.010 54.000 0.125 0.000 0.841 277 D CB -0.671 40.215 40.800 0.144 0.000 0.953 277 D HN 0.149 nan 8.370 nan 0.000 0.478 278 V N 0.901 120.847 119.914 0.054 0.000 2.568 278 V HA -0.258 3.865 4.120 0.005 0.000 0.253 278 V C 2.200 178.264 176.094 -0.050 0.000 1.072 278 V CA 1.503 63.825 62.300 0.038 0.000 1.084 278 V CB -0.190 31.676 31.823 0.073 0.000 0.676 278 V HN -0.023 nan 8.190 nan 0.000 0.469 279 R N 0.178 120.619 120.500 -0.098 0.000 2.117 279 R HA -0.132 4.211 4.340 0.005 0.000 0.243 279 R C 2.260 178.540 176.300 -0.033 0.000 1.143 279 R CA 2.161 58.197 56.100 -0.106 0.000 0.968 279 R CB -1.282 28.977 30.300 -0.068 0.000 0.863 279 R HN 0.586 nan 8.270 nan 0.000 0.444 280 T N -0.661 113.896 114.554 0.004 0.000 2.881 280 T HA -0.104 4.249 4.350 0.005 0.000 0.270 280 T C 1.535 176.248 174.700 0.022 0.000 1.068 280 T CA 1.553 63.664 62.100 0.019 0.000 1.131 280 T CB -0.143 68.746 68.868 0.034 0.000 0.871 280 T HN 0.437 nan 8.240 nan 0.000 0.479 281 S N -0.164 115.551 115.700 0.025 0.000 2.540 281 S HA 0.251 4.724 4.470 0.005 0.000 0.222 281 S C 0.586 175.207 174.600 0.034 0.000 1.008 281 S CA -0.510 57.711 58.200 0.035 0.000 0.939 281 S CB -0.162 63.069 63.200 0.051 0.000 0.865 281 S HN 0.168 nan 8.310 nan 0.000 0.499 282 V N 2.928 122.851 119.914 0.016 0.000 2.599 282 V HA 0.438 4.561 4.120 0.005 0.000 0.300 282 V C 1.499 177.612 176.094 0.032 0.000 1.034 282 V CA 1.044 63.358 62.300 0.023 0.000 1.115 282 V CB -0.199 31.606 31.823 -0.030 0.000 0.934 282 V HN 0.812 nan 8.190 nan 0.000 0.485 283 G N 3.596 112.425 108.800 0.048 0.000 2.273 283 G HA2 -0.166 3.797 3.960 0.005 0.000 0.280 283 G HA3 -0.166 3.797 3.960 0.005 0.000 0.280 283 G C -0.209 174.712 174.900 0.034 0.000 1.047 283 G CA 0.324 45.449 45.100 0.042 0.000 0.869 283 G HN 0.775 nan 8.290 nan 0.000 0.502 284 V N 0.000 119.936 119.914 0.036 0.000 2.409 284 V HA 0.000 4.123 4.120 0.005 0.000 0.244 284 V CA 0.000 62.319 62.300 0.031 0.000 1.235 284 V CB 0.000 31.841 31.823 0.029 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556