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 1x9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFRILTINPG STSTKLSIFE DERMVKMQNF SHSPDELGRF QKILDQLEFR DATA SEQUENCE EKIARQFVEE TGYSLSSFSA FVSRGGLLDP IPGGVYLVDG LMIKTLKSGK DATA SEQUENCE NGEHASNLGA IIAHRFSSET GVPAYVVDPV VVDEMEDVAR VSGHPNYQRK DATA SEQUENCE SIFHALNQKT VAKEVARMMN KRYEEMNLVV AHMGGGISIA AHRKGRVIDV DATA SEQUENCE NNALDGDGPF TPERSGTLPL TQLVDLCFSG KFTYEEMKKR IVGNGGLVAY DATA SEQUENCE LGTSDAREVV RRIKQGDEWA KRVYRAMAYQ IAKWIGKMAA VLKGEVDFIV DATA SEQUENCE LTGGLAHEKE FLVPWITKRV SFIAPVLVFP GSNEEKALAL SALRVLRGEE DATA SEQUENCE KPKNYSEESR RWRERYDSYL D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N 3.254 123.208 119.950 0.007 0.000 2.421 2 F HA 0.608 5.134 4.527 -0.001 0.000 0.337 2 F C 0.771 176.571 175.800 -0.000 0.000 1.105 2 F CA -0.507 57.495 58.000 0.004 0.000 1.049 2 F CB 1.211 40.220 39.000 0.015 0.000 1.139 2 F HN 0.507 nan 8.300 nan 0.000 0.479 3 R N 4.308 124.882 120.500 0.124 0.000 2.229 3 R HA 0.623 4.962 4.340 -0.001 0.000 0.332 3 R C -1.256 175.124 176.300 0.134 0.000 0.989 3 R CA -0.262 55.841 56.100 0.005 0.000 0.842 3 R CB 0.371 30.496 30.300 -0.292 0.000 1.119 3 R HN 0.734 nan 8.270 nan 0.000 0.456 4 I N 4.914 125.619 120.570 0.225 0.000 2.493 4 I HA 0.329 4.498 4.170 -0.001 0.000 0.298 4 I C -0.842 175.493 176.117 0.364 0.000 0.998 4 I CA -1.272 60.179 61.300 0.253 0.000 1.137 4 I CB 1.932 40.010 38.000 0.130 0.000 1.310 4 I HN 0.458 nan 8.210 nan 0.000 0.445 5 L N 5.592 126.944 121.223 0.216 0.000 2.325 5 L HA 0.533 4.872 4.340 -0.001 0.000 0.281 5 L C 0.032 176.989 176.870 0.145 0.000 1.004 5 L CA 0.079 55.018 54.840 0.165 0.000 0.823 5 L CB 1.716 43.620 42.059 -0.257 0.000 1.236 5 L HN 0.734 nan 8.230 nan 0.000 0.415 6 T N 3.197 117.854 114.554 0.173 0.000 2.867 6 T HA 0.723 5.073 4.350 -0.001 0.000 0.282 6 T C -0.176 174.560 174.700 0.061 0.000 1.000 6 T CA -0.524 61.631 62.100 0.093 0.000 1.042 6 T CB 0.904 69.809 68.868 0.061 0.000 0.973 6 T HN 0.475 nan 8.240 nan 0.000 0.465 7 I N 3.474 124.054 120.570 0.016 0.000 2.410 7 I HA 0.385 4.554 4.170 -0.001 0.000 0.286 7 I C -0.170 175.909 176.117 -0.063 0.000 1.009 7 I CA -0.827 60.452 61.300 -0.035 0.000 1.111 7 I CB 1.646 39.607 38.000 -0.065 0.000 1.262 7 I HN 0.639 nan 8.210 nan 0.000 0.443 8 N N 8.173 126.831 118.700 -0.070 0.000 2.804 8 N HA 0.380 5.120 4.740 -0.001 0.000 0.251 8 N C -2.856 172.606 175.510 -0.080 0.000 1.250 8 N CA -1.580 51.426 53.050 -0.074 0.000 0.820 8 N CB 1.673 40.130 38.487 -0.049 0.000 1.156 8 N HN 0.183 nan 8.380 nan 0.000 0.512 9 P HA 0.245 nan 4.420 nan 0.000 0.276 9 P C -0.026 177.201 177.300 -0.123 0.000 1.235 9 P CA -0.070 62.966 63.100 -0.107 0.000 0.772 9 P CB 1.145 32.755 31.700 -0.151 0.000 0.871 10 G N 0.856 109.624 108.800 -0.053 0.000 2.644 10 G HA2 0.321 4.281 3.960 -0.001 0.000 0.307 10 G HA3 0.321 4.281 3.960 -0.001 0.000 0.307 10 G C 0.796 175.713 174.900 0.029 0.000 1.250 10 G CA -0.461 44.620 45.100 -0.032 0.000 0.996 10 G HN 0.281 nan 8.290 nan 0.000 0.489 11 S N -0.856 114.913 115.700 0.114 0.000 2.368 11 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 11 S C 2.311 176.988 174.600 0.129 0.000 1.030 11 S CA 2.115 60.414 58.200 0.164 0.000 0.999 11 S CB -0.156 63.163 63.200 0.198 0.000 0.844 11 S HN 0.905 nan 8.310 nan 0.000 0.459 12 T N -1.832 112.793 114.554 0.118 0.000 2.975 12 T HA 0.321 4.671 4.350 -0.001 0.000 0.261 12 T C 0.553 175.300 174.700 0.079 0.000 0.984 12 T CA 0.251 62.425 62.100 0.123 0.000 0.911 12 T CB 0.262 69.179 68.868 0.081 0.000 1.127 12 T HN 0.376 nan 8.240 nan 0.000 0.514 13 S N 0.379 116.100 115.700 0.035 0.000 2.811 13 S HA 0.777 5.247 4.470 -0.001 0.000 0.311 13 S C -1.161 173.429 174.600 -0.017 0.000 1.152 13 S CA -0.677 57.456 58.200 -0.111 0.000 0.864 13 S CB 1.903 65.057 63.200 -0.076 0.000 1.226 13 S HN 0.133 nan 8.310 nan 0.000 0.541 14 T N 1.155 115.690 114.554 -0.032 0.000 3.335 14 T HA 0.430 4.779 4.350 -0.001 0.000 0.321 14 T C -1.356 173.376 174.700 0.053 0.000 0.960 14 T CA -0.658 61.467 62.100 0.041 0.000 1.034 14 T CB 1.050 69.986 68.868 0.114 0.000 1.040 14 T HN 0.593 nan 8.240 nan 0.000 0.454 15 K N 3.047 123.441 120.400 -0.010 0.000 2.159 15 K HA 0.749 5.068 4.320 -0.001 0.000 0.266 15 K C -0.791 175.740 176.600 -0.115 0.000 0.975 15 K CA -0.700 55.560 56.287 -0.045 0.000 0.865 15 K CB 1.528 34.007 32.500 -0.036 0.000 1.087 15 K HN 0.413 nan 8.250 nan 0.000 0.446 16 L N 1.260 122.315 121.223 -0.280 0.000 2.354 16 L HA 0.541 4.880 4.340 -0.001 0.000 0.264 16 L C -0.493 176.142 176.870 -0.392 0.000 1.008 16 L CA -0.725 53.844 54.840 -0.453 0.000 0.819 16 L CB 2.244 43.733 42.059 -0.950 0.000 1.339 16 L HN 0.775 nan 8.230 nan 0.000 0.420 17 S N 1.170 116.906 115.700 0.060 0.000 2.547 17 S HA 0.729 5.199 4.470 -0.001 0.000 0.270 17 S C -1.224 173.697 174.600 0.534 0.000 1.150 17 S CA -0.780 57.647 58.200 0.378 0.000 0.850 17 S CB 1.672 65.118 63.200 0.410 0.000 1.118 17 S HN 0.454 nan 8.310 nan 0.000 0.461 18 I N 2.164 122.996 120.570 0.437 0.000 2.436 18 I HA 0.541 4.711 4.170 -0.001 0.000 0.289 18 I C -1.429 174.793 176.117 0.175 0.000 1.010 18 I CA -0.551 60.953 61.300 0.340 0.000 1.098 18 I CB 1.441 39.513 38.000 0.120 0.000 1.266 18 I HN 0.554 nan 8.210 nan 0.000 0.434 19 F N 3.630 123.629 119.950 0.081 0.000 2.532 19 F HA 0.447 4.973 4.527 -0.001 0.000 0.321 19 F C 0.061 175.874 175.800 0.022 0.000 1.089 19 F CA -0.772 57.257 58.000 0.048 0.000 0.926 19 F CB 1.873 40.907 39.000 0.057 0.000 1.168 19 F HN 0.340 nan 8.300 nan 0.000 0.459 20 E N 2.831 123.127 120.200 0.160 0.000 2.207 20 E HA 0.325 4.674 4.350 -0.001 0.000 0.250 20 E C -0.965 175.721 176.600 0.144 0.000 0.890 20 E CA -0.572 55.893 56.400 0.108 0.000 0.749 20 E CB 1.326 31.045 29.700 0.032 0.000 1.193 20 E HN 0.567 nan 8.360 nan 0.000 0.423 21 D N 2.094 122.605 120.400 0.184 0.000 3.639 21 D HA -0.240 4.400 4.640 -0.001 0.000 0.162 21 D C 0.653 177.071 176.300 0.196 0.000 1.054 21 D CA 1.474 55.579 54.000 0.175 0.000 1.085 21 D CB -0.280 40.595 40.800 0.126 0.000 0.547 21 D HN 0.523 nan 8.370 nan 0.000 0.595 22 E N 0.702 120.998 120.200 0.159 0.000 2.489 22 E HA 0.117 4.467 4.350 -0.001 0.000 0.193 22 E C 0.230 176.969 176.600 0.231 0.000 1.057 22 E CA 0.406 56.920 56.400 0.190 0.000 0.866 22 E CB 0.084 29.853 29.700 0.115 0.000 0.916 22 E HN 0.209 nan 8.360 nan 0.000 0.500 23 R N 0.784 121.373 120.500 0.149 0.000 2.297 23 R HA 0.373 4.712 4.340 -0.001 0.000 0.308 23 R C -0.122 176.062 176.300 -0.193 0.000 1.029 23 R CA -0.307 55.803 56.100 0.016 0.000 0.929 23 R CB 0.971 31.268 30.300 -0.006 0.000 1.046 23 R HN 0.094 nan 8.270 nan 0.000 0.461 24 M N 4.244 123.564 119.600 -0.466 0.000 2.084 24 M HA 0.067 4.547 4.480 -0.001 0.000 0.351 24 M C 0.686 176.734 176.300 -0.420 0.000 1.240 24 M CA -0.341 54.381 55.300 -0.963 0.000 1.083 24 M CB 1.198 33.173 32.600 -1.041 0.000 1.593 24 M HN 0.687 nan 8.290 nan 0.000 0.463 25 V N 1.769 121.495 119.914 -0.313 0.000 3.354 25 V HA 0.360 4.480 4.120 -0.001 0.000 0.258 25 V C 0.392 176.426 176.094 -0.099 0.000 1.159 25 V CA 0.632 62.843 62.300 -0.148 0.000 1.125 25 V CB -0.629 31.137 31.823 -0.095 0.000 0.774 25 V HN 0.885 nan 8.190 nan 0.000 0.464 26 K N 0.581 120.929 120.400 -0.087 0.000 2.598 26 K HA 0.576 4.896 4.320 -0.001 0.000 0.271 26 K C -1.645 175.100 176.600 0.242 0.000 0.947 26 K CA -0.513 55.801 56.287 0.045 0.000 0.854 26 K CB 2.140 34.624 32.500 -0.026 0.000 1.401 26 K HN 0.364 nan 8.250 nan 0.000 0.415 27 M N 1.186 120.981 119.600 0.325 0.000 2.426 27 M HA 0.439 4.919 4.480 -0.001 0.000 0.289 27 M C -2.153 174.269 176.300 0.204 0.000 1.168 27 M CA -0.305 55.169 55.300 0.290 0.000 0.933 27 M CB 2.200 34.866 32.600 0.111 0.000 1.750 27 M HN 0.541 nan 8.290 nan 0.000 0.494 28 Q N 1.667 121.447 119.800 -0.034 0.000 2.353 28 Q HA 0.534 4.874 4.340 -0.001 0.000 0.275 28 Q C -1.955 173.875 176.000 -0.283 0.000 1.029 28 Q CA -0.651 55.057 55.803 -0.158 0.000 0.848 28 Q CB 2.006 30.690 28.738 -0.090 0.000 1.390 28 Q HN 0.907 nan 8.270 nan 0.000 0.401 29 N N 3.511 122.020 118.700 -0.318 0.000 2.518 29 N HA 0.300 5.040 4.740 -0.001 0.000 0.254 29 N C -1.777 173.554 175.510 -0.298 0.000 0.979 29 N CA -0.170 52.758 53.050 -0.203 0.000 0.930 29 N CB 0.464 38.878 38.487 -0.122 0.000 1.152 29 N HN 0.383 nan 8.380 nan 0.000 0.505 30 F N 1.559 121.413 119.950 -0.161 0.000 2.404 30 F HA 0.253 4.779 4.527 -0.001 0.000 0.358 30 F C 1.264 176.820 175.800 -0.407 0.000 1.120 30 F CA -0.671 57.213 58.000 -0.193 0.000 1.144 30 F CB 0.889 39.808 39.000 -0.133 0.000 1.133 30 F HN 0.254 nan 8.300 nan 0.000 0.495 31 S N 3.217 118.809 115.700 -0.179 0.000 2.541 31 S HA 0.470 4.939 4.470 -0.001 0.000 0.283 31 S C -0.860 173.601 174.600 -0.232 0.000 1.196 31 S CA -0.856 57.196 58.200 -0.246 0.000 1.062 31 S CB 0.724 63.874 63.200 -0.082 0.000 1.009 31 S HN 0.528 nan 8.310 nan 0.000 0.502 32 H N 1.871 121.027 119.070 0.143 0.000 2.595 32 H HA 0.393 4.949 4.556 -0.001 0.000 0.313 32 H C 0.100 175.497 175.328 0.115 0.000 1.023 32 H CA -0.629 55.523 56.048 0.173 0.000 1.218 32 H CB 0.989 30.876 29.762 0.208 0.000 1.403 32 H HN 0.846 nan 8.280 nan 0.000 0.477 33 S N 3.134 118.957 115.700 0.206 0.000 2.560 33 S HA 0.036 4.505 4.470 -0.001 0.000 0.284 33 S C -1.712 172.958 174.600 0.116 0.000 1.327 33 S CA -0.955 57.322 58.200 0.128 0.000 1.055 33 S CB 1.260 64.522 63.200 0.104 0.000 0.868 33 S HN 0.303 nan 8.310 nan 0.000 0.506 34 P HA -0.126 nan 4.420 nan 0.000 0.220 34 P C 1.014 178.350 177.300 0.060 0.000 1.144 34 P CA 1.064 64.207 63.100 0.072 0.000 0.800 34 P CB 0.056 31.790 31.700 0.057 0.000 0.772 35 D N -0.706 119.726 120.400 0.053 0.000 2.234 35 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 35 D C 1.772 178.090 176.300 0.029 0.000 0.962 35 D CA 0.845 54.866 54.000 0.035 0.000 0.855 35 D CB 0.204 41.023 40.800 0.032 0.000 0.951 35 D HN 0.228 nan 8.370 nan 0.000 0.500 36 E N -0.219 120.009 120.200 0.048 0.000 2.102 36 E HA -0.007 4.343 4.350 -0.001 0.000 0.190 36 E C 2.462 179.084 176.600 0.036 0.000 0.971 36 E CA -0.009 56.401 56.400 0.018 0.000 0.821 36 E CB 0.134 29.869 29.700 0.057 0.000 0.777 36 E HN 0.212 nan 8.360 nan 0.000 0.460 37 L N 0.600 121.871 121.223 0.080 0.000 2.191 37 L HA -0.021 4.318 4.340 -0.001 0.000 0.212 37 L C 1.679 178.668 176.870 0.199 0.000 1.103 37 L CA 0.668 55.574 54.840 0.110 0.000 0.769 37 L CB -0.277 41.828 42.059 0.078 0.000 0.908 37 L HN 0.156 nan 8.230 nan 0.000 0.438 38 G N 0.351 109.212 108.800 0.102 0.000 3.003 38 G HA2 0.132 4.091 3.960 -0.001 0.000 0.266 38 G HA3 0.132 4.091 3.960 -0.001 0.000 0.266 38 G C 0.861 175.764 174.900 0.005 0.000 0.755 38 G CA -0.141 44.996 45.100 0.062 0.000 2.061 38 G HN 0.393 nan 8.290 nan 0.000 0.599 39 R N -0.387 120.119 120.500 0.010 0.000 2.495 39 R HA 0.117 4.457 4.340 -0.001 0.000 0.299 39 R C -0.781 175.196 176.300 -0.538 0.000 0.902 39 R CA -0.185 55.723 56.100 -0.321 0.000 1.103 39 R CB 0.673 30.608 30.300 -0.609 0.000 1.750 39 R HN 0.326 nan 8.270 nan 0.000 0.480 40 F N 1.282 121.182 119.950 -0.083 0.000 2.467 40 F HA 0.370 4.897 4.527 -0.001 0.000 0.336 40 F C 1.366 177.138 175.800 -0.046 0.000 1.123 40 F CA -1.036 56.925 58.000 -0.065 0.000 0.964 40 F CB 1.579 40.538 39.000 -0.068 0.000 1.136 40 F HN -0.345 nan 8.300 nan 0.000 0.447 41 Q N 1.894 121.753 119.800 0.098 0.000 1.990 41 Q HA 0.007 4.347 4.340 -0.001 0.000 0.200 41 Q C 0.177 176.212 176.000 0.057 0.000 0.980 41 Q CA 1.362 57.195 55.803 0.051 0.000 0.832 41 Q CB -0.039 28.709 28.738 0.017 0.000 0.897 41 Q HN 0.601 nan 8.270 nan 0.000 0.427 42 K N 0.182 120.621 120.400 0.064 0.000 2.166 42 K HA 0.269 4.588 4.320 -0.001 0.000 0.245 42 K C 1.371 177.995 176.600 0.040 0.000 0.967 42 K CA -0.630 55.679 56.287 0.036 0.000 0.863 42 K CB 1.461 33.971 32.500 0.016 0.000 1.107 42 K HN -0.138 nan 8.250 nan 0.000 0.436 43 I N 1.521 122.094 120.570 0.004 0.000 2.208 43 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 43 I C 2.122 178.206 176.117 -0.054 0.000 1.097 43 I CA 1.353 62.634 61.300 -0.033 0.000 1.363 43 I CB -0.813 37.173 38.000 -0.023 0.000 1.051 43 I HN 0.607 nan 8.210 nan 0.000 0.413 44 L N 1.202 122.407 121.223 -0.030 0.000 2.349 44 L HA -0.197 4.142 4.340 -0.001 0.000 0.220 44 L C 1.843 178.713 176.870 -0.001 0.000 1.130 44 L CA 1.771 56.591 54.840 -0.032 0.000 0.791 44 L CB -0.823 41.221 42.059 -0.025 0.000 0.918 44 L HN 0.215 nan 8.230 nan 0.000 0.444 45 D N -0.920 119.514 120.400 0.057 0.000 2.269 45 D HA -0.153 4.487 4.640 -0.001 0.000 0.208 45 D C 1.809 178.244 176.300 0.225 0.000 0.963 45 D CA 0.801 54.915 54.000 0.191 0.000 0.864 45 D CB 0.070 41.062 40.800 0.319 0.000 0.936 45 D HN 0.590 nan 8.370 nan 0.000 0.505 46 Q N 0.123 119.832 119.800 -0.151 0.000 2.472 46 Q HA -0.022 4.317 4.340 -0.001 0.000 0.208 46 Q C 1.916 177.806 176.000 -0.182 0.000 0.958 46 Q CA -0.204 55.284 55.803 -0.525 0.000 0.932 46 Q CB 0.157 28.502 28.738 -0.656 0.000 1.007 46 Q HN 0.124 nan 8.270 nan 0.000 0.508 47 L N 1.607 122.776 121.223 -0.090 0.000 1.991 47 L HA -0.278 4.061 4.340 -0.001 0.000 0.221 47 L C 1.767 178.607 176.870 -0.049 0.000 1.079 47 L CA 2.078 56.870 54.840 -0.080 0.000 0.778 47 L CB -0.344 41.681 42.059 -0.057 0.000 0.893 47 L HN 0.158 nan 8.230 nan 0.000 0.437 48 E N -2.292 117.927 120.200 0.033 0.000 2.494 48 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 48 E C 1.494 178.160 176.600 0.110 0.000 1.074 48 E CA 0.026 56.458 56.400 0.054 0.000 0.867 48 E CB -0.059 29.690 29.700 0.082 0.000 0.924 48 E HN 0.522 nan 8.360 nan 0.000 0.502 49 F N 0.198 120.113 119.950 -0.058 0.000 2.383 49 F HA 0.132 4.658 4.527 -0.001 0.000 0.287 49 F C 1.751 177.453 175.800 -0.162 0.000 1.069 49 F CA 0.529 58.481 58.000 -0.080 0.000 1.402 49 F CB 0.188 39.105 39.000 -0.138 0.000 1.116 49 F HN -0.099 nan 8.300 nan 0.000 0.549 50 R N 0.828 121.156 120.500 -0.288 0.000 2.062 50 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 50 R C 2.164 178.296 176.300 -0.280 0.000 1.136 50 R CA 1.575 57.465 56.100 -0.351 0.000 0.948 50 R CB -1.363 28.795 30.300 -0.237 0.000 0.845 50 R HN 0.437 nan 8.270 nan 0.000 0.430 51 E N 1.245 121.332 120.200 -0.189 0.000 2.097 51 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 51 E C 1.966 178.542 176.600 -0.039 0.000 1.000 51 E CA 1.370 57.703 56.400 -0.113 0.000 0.804 51 E CB 0.049 29.690 29.700 -0.098 0.000 0.740 51 E HN 0.204 nan 8.360 nan 0.000 0.454 52 K N 0.407 120.748 120.400 -0.098 0.000 2.063 52 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 52 K C 2.133 178.640 176.600 -0.155 0.000 1.048 52 K CA 1.541 57.776 56.287 -0.086 0.000 0.928 52 K CB -0.120 32.333 32.500 -0.078 0.000 0.713 52 K HN 0.205 nan 8.250 nan 0.000 0.442 53 I N 0.708 121.087 120.570 -0.318 0.000 2.315 53 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 53 I C 2.475 178.390 176.117 -0.335 0.000 1.117 53 I CA 0.931 61.960 61.300 -0.452 0.000 1.404 53 I CB -0.372 37.196 38.000 -0.721 0.000 1.071 53 I HN 0.229 nan 8.210 nan 0.000 0.419 54 A N 0.998 123.713 122.820 -0.175 0.000 1.908 54 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 54 A C 2.362 180.024 177.584 0.130 0.000 1.181 54 A CA 1.958 54.016 52.037 0.036 0.000 0.627 54 A CB -0.590 18.513 19.000 0.172 0.000 0.818 54 A HN 0.297 nan 8.150 nan 0.000 0.445 55 R N -0.326 120.224 120.500 0.083 0.000 2.152 55 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 55 R C 2.292 178.602 176.300 0.018 0.000 1.117 55 R CA 1.787 57.884 56.100 -0.005 0.000 0.981 55 R CB -0.366 29.922 30.300 -0.020 0.000 0.870 55 R HN 0.741 nan 8.270 nan 0.000 0.451 56 Q N -1.031 118.780 119.800 0.018 0.000 2.096 56 Q HA -0.157 4.182 4.340 -0.001 0.000 0.197 56 Q C 1.642 177.734 176.000 0.153 0.000 0.964 56 Q CA 1.279 57.114 55.803 0.053 0.000 0.838 56 Q CB -0.182 28.561 28.738 0.009 0.000 0.906 56 Q HN 0.414 nan 8.270 nan 0.000 0.444 57 F N 1.120 121.090 119.950 0.033 0.000 2.202 57 F HA -0.196 4.331 4.527 -0.001 0.000 0.301 57 F C 1.872 177.762 175.800 0.150 0.000 1.082 57 F CA 1.603 59.705 58.000 0.170 0.000 1.313 57 F CB -0.134 38.973 39.000 0.179 0.000 1.024 57 F HN 0.086 nan 8.300 nan 0.000 0.495 58 V N -2.695 117.258 119.914 0.066 0.000 2.992 58 V HA -0.017 4.103 4.120 -0.001 0.000 0.250 58 V C 2.207 178.336 176.094 0.058 0.000 1.090 58 V CA 1.372 63.687 62.300 0.025 0.000 1.101 58 V CB -0.460 31.434 31.823 0.118 0.000 0.743 58 V HN 0.306 nan 8.190 nan 0.000 0.468 59 E N 1.283 121.513 120.200 0.049 0.000 2.017 59 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 59 E C 2.208 178.832 176.600 0.039 0.000 0.997 59 E CA 2.046 58.473 56.400 0.046 0.000 0.804 59 E CB -0.284 29.439 29.700 0.039 0.000 0.757 59 E HN 0.711 nan 8.360 nan 0.000 0.448 60 E N 0.109 120.328 120.200 0.031 0.000 2.086 60 E HA -0.223 4.126 4.350 -0.001 0.000 0.200 60 E C 2.206 178.813 176.600 0.010 0.000 1.012 60 E CA 2.161 58.573 56.400 0.021 0.000 0.812 60 E CB -0.755 28.962 29.700 0.027 0.000 0.743 60 E HN 0.557 nan 8.360 nan 0.000 0.453 61 T N -2.152 112.405 114.554 0.006 0.000 2.684 61 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 61 T C 1.595 176.363 174.700 0.114 0.000 1.036 61 T CA 1.900 64.058 62.100 0.097 0.000 1.148 61 T CB -0.341 68.635 68.868 0.179 0.000 0.863 61 T HN 0.375 nan 8.240 nan 0.000 0.436 62 G N 0.072 108.931 108.800 0.100 0.000 2.173 62 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.174 62 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.174 62 G C -0.263 174.549 174.900 -0.148 0.000 1.025 62 G CA -0.095 44.977 45.100 -0.048 0.000 0.706 62 G HN 0.656 nan 8.290 nan 0.000 0.499 63 Y N 0.275 120.563 120.300 -0.020 0.000 2.753 63 Y HA 0.812 5.362 4.550 -0.001 0.000 0.324 63 Y C 0.765 176.698 175.900 0.055 0.000 1.147 63 Y CA -0.500 57.591 58.100 -0.015 0.000 1.173 63 Y CB 1.805 40.234 38.460 -0.053 0.000 1.361 63 Y HN 0.581 nan 8.280 nan 0.000 0.545 64 S N -0.731 115.144 115.700 0.292 0.000 2.549 64 S HA 0.394 4.863 4.470 -0.001 0.000 0.280 64 S C -0.006 174.805 174.600 0.351 0.000 1.109 64 S CA -0.865 57.468 58.200 0.223 0.000 0.905 64 S CB 0.996 64.266 63.200 0.116 0.000 1.081 64 S HN 0.679 nan 8.310 nan 0.000 0.477 65 L N 1.653 123.008 121.223 0.220 0.000 2.357 65 L HA -0.150 4.189 4.340 -0.001 0.000 0.220 65 L C 2.431 179.550 176.870 0.413 0.000 1.123 65 L CA 1.585 56.573 54.840 0.248 0.000 0.782 65 L CB -0.745 41.266 42.059 -0.081 0.000 0.910 65 L HN 0.952 nan 8.230 nan 0.000 0.442 66 S N -2.226 113.639 115.700 0.276 0.000 2.593 66 S HA -0.008 4.462 4.470 -0.001 0.000 0.217 66 S C 1.473 176.186 174.600 0.190 0.000 0.966 66 S CA 0.259 58.589 58.200 0.217 0.000 0.914 66 S CB -0.028 63.246 63.200 0.124 0.000 0.776 66 S HN 0.446 nan 8.310 nan 0.000 0.523 67 S N 0.193 116.021 115.700 0.213 0.000 2.583 67 S HA 0.474 4.943 4.470 -0.001 0.000 0.239 67 S C -0.365 174.127 174.600 -0.180 0.000 0.966 67 S CA -0.819 57.396 58.200 0.026 0.000 0.973 67 S CB -0.700 62.505 63.200 0.007 0.000 0.794 67 S HN 0.334 nan 8.310 nan 0.000 0.463 68 F N 0.638 120.575 119.950 -0.021 0.000 2.538 68 F HA 0.535 5.061 4.527 -0.001 0.000 0.325 68 F C 1.348 177.087 175.800 -0.102 0.000 1.066 68 F CA -1.013 56.905 58.000 -0.137 0.000 0.946 68 F CB 1.966 40.713 39.000 -0.420 0.000 1.199 68 F HN -0.047 nan 8.300 nan 0.000 0.473 69 S N 0.781 116.559 115.700 0.130 0.000 2.503 69 S HA 0.562 5.031 4.470 -0.001 0.000 0.217 69 S C 0.179 174.855 174.600 0.126 0.000 0.999 69 S CA 0.447 58.763 58.200 0.194 0.000 0.914 69 S CB 0.151 63.601 63.200 0.416 0.000 0.782 69 S HN 0.706 nan 8.310 nan 0.000 0.520 70 A N 0.603 123.406 122.820 -0.030 0.000 2.569 70 A HA 0.641 4.961 4.320 -0.001 0.000 0.292 70 A C -2.090 175.314 177.584 -0.300 0.000 1.032 70 A CA -0.835 51.178 52.037 -0.040 0.000 0.669 70 A CB 0.371 19.508 19.000 0.229 0.000 1.290 70 A HN 0.139 nan 8.150 nan 0.000 0.422 71 F N 0.521 120.553 119.950 0.137 0.000 2.482 71 F HA 0.653 5.180 4.527 -0.001 0.000 0.331 71 F C 0.067 175.920 175.800 0.087 0.000 1.115 71 F CA -0.687 57.360 58.000 0.079 0.000 0.955 71 F CB 2.391 41.416 39.000 0.043 0.000 1.136 71 F HN 0.354 nan 8.300 nan 0.000 0.452 72 V N 2.181 122.218 119.914 0.205 0.000 2.656 72 V HA 0.755 4.875 4.120 -0.001 0.000 0.307 72 V C -0.550 175.579 176.094 0.058 0.000 1.051 72 V CA -0.728 61.654 62.300 0.135 0.000 0.893 72 V CB 1.957 33.828 31.823 0.081 0.000 0.999 72 V HN 0.866 nan 8.190 nan 0.000 0.426 73 S N 3.719 119.430 115.700 0.018 0.000 2.697 73 S HA 0.733 5.203 4.470 -0.001 0.000 0.289 73 S C -0.630 173.931 174.600 -0.065 0.000 1.149 73 S CA -1.025 57.151 58.200 -0.041 0.000 0.850 73 S CB 2.051 65.204 63.200 -0.078 0.000 1.151 73 S HN 0.671 nan 8.310 nan 0.000 0.491 74 R N -0.273 120.169 120.500 -0.097 0.000 2.539 74 R HA 0.489 4.829 4.340 -0.001 0.000 0.275 74 R C 0.604 176.816 176.300 -0.148 0.000 1.077 74 R CA 0.034 56.063 56.100 -0.119 0.000 1.097 74 R CB 0.230 30.452 30.300 -0.130 0.000 1.018 74 R HN 0.912 nan 8.270 nan 0.000 0.483 75 G N 1.040 109.742 108.800 -0.164 0.000 2.378 75 G HA2 0.307 4.266 3.960 -0.001 0.000 0.255 75 G HA3 0.307 4.266 3.960 -0.001 0.000 0.255 75 G C 0.180 174.950 174.900 -0.216 0.000 1.270 75 G CA -0.284 44.692 45.100 -0.207 0.000 0.876 75 G HN 0.737 nan 8.290 nan 0.000 0.521 76 G N 0.406 109.067 108.800 -0.232 0.000 2.504 76 G HA2 0.348 4.307 3.960 -0.001 0.000 0.257 76 G HA3 0.348 4.307 3.960 -0.001 0.000 0.257 76 G C 0.502 175.287 174.900 -0.192 0.000 1.451 76 G CA -0.956 44.020 45.100 -0.205 0.000 1.059 76 G HN 0.596 nan 8.290 nan 0.000 0.550 77 L N 1.239 122.371 121.223 -0.152 0.000 2.672 77 L HA 0.220 4.560 4.340 -0.001 0.000 0.238 77 L C 0.444 177.221 176.870 -0.155 0.000 1.392 77 L CA -0.279 54.483 54.840 -0.131 0.000 1.238 77 L CB -1.007 41.002 42.059 -0.083 0.000 1.548 77 L HN 0.171 nan 8.230 nan 0.000 0.423 78 L N -0.968 120.128 121.223 -0.211 0.000 2.425 78 L HA 0.161 4.500 4.340 -0.001 0.000 0.225 78 L C 0.589 177.384 176.870 -0.125 0.000 1.222 78 L CA -0.389 54.323 54.840 -0.212 0.000 0.832 78 L CB 0.272 42.086 42.059 -0.408 0.000 1.238 78 L HN 0.239 nan 8.230 nan 0.000 0.533 79 D N -0.392 120.009 120.400 0.002 0.000 2.283 79 D HA 0.230 4.869 4.640 -0.001 0.000 0.248 79 D C -2.272 173.861 176.300 -0.278 0.000 1.072 79 D CA -1.140 52.795 54.000 -0.109 0.000 0.929 79 D CB 0.858 41.622 40.800 -0.059 0.000 1.182 79 D HN 0.179 nan 8.370 nan 0.000 0.433 80 P HA -0.024 nan 4.420 nan 0.000 0.259 80 P C -0.547 176.060 177.300 -1.155 0.000 1.163 80 P CA 0.808 63.225 63.100 -1.137 0.000 0.760 80 P CB 0.183 30.604 31.700 -2.133 0.000 0.762 81 I N 0.192 120.252 120.570 -0.849 0.000 3.093 81 I HA 0.653 4.822 4.170 -0.001 0.000 0.308 81 I C -3.021 173.039 176.117 -0.094 0.000 1.303 81 I CA -3.386 57.682 61.300 -0.387 0.000 0.975 81 I CB 2.294 40.197 38.000 -0.161 0.000 1.286 81 I HN 0.019 nan 8.210 nan 0.000 0.459 82 P HA 0.265 nan 4.420 nan 0.000 0.296 82 P C -0.213 177.254 177.300 0.278 0.000 1.295 82 P CA -0.112 63.159 63.100 0.285 0.000 0.754 82 P CB 0.298 32.177 31.700 0.298 0.000 1.311 83 G N -2.467 106.477 108.800 0.240 0.000 2.488 83 G HA2 0.611 4.571 3.960 -0.001 0.000 0.318 83 G HA3 0.611 4.571 3.960 -0.001 0.000 0.318 83 G C -0.311 174.725 174.900 0.228 0.000 1.188 83 G CA -0.284 44.947 45.100 0.218 0.000 0.944 83 G HN 0.768 nan 8.290 nan 0.000 0.495 84 G N -2.369 106.545 108.800 0.190 0.000 2.334 84 G HA2 0.330 4.289 3.960 -0.001 0.000 0.315 84 G HA3 0.330 4.289 3.960 -0.001 0.000 0.315 84 G C -1.423 173.538 174.900 0.102 0.000 1.284 84 G CA -0.201 44.936 45.100 0.062 0.000 0.985 84 G HN 1.306 nan 8.290 nan 0.000 0.504 85 V N 1.245 121.130 119.914 -0.049 0.000 2.347 85 V HA 0.600 4.720 4.120 -0.001 0.000 0.280 85 V C -0.692 175.413 176.094 0.019 0.000 1.021 85 V CA -0.580 61.729 62.300 0.015 0.000 0.847 85 V CB 0.508 32.246 31.823 -0.141 0.000 0.990 85 V HN 0.579 nan 8.190 nan 0.000 0.444 86 Y N 3.750 124.109 120.300 0.098 0.000 2.419 86 Y HA 0.583 5.132 4.550 -0.001 0.000 0.328 86 Y C 0.215 176.241 175.900 0.209 0.000 1.162 86 Y CA -1.183 57.000 58.100 0.138 0.000 1.174 86 Y CB 1.363 39.878 38.460 0.092 0.000 1.228 86 Y HN 0.411 nan 8.280 nan 0.000 0.473 87 L N 2.631 124.035 121.223 0.303 0.000 2.276 87 L HA 0.308 4.647 4.340 -0.001 0.000 0.286 87 L C -0.646 176.260 176.870 0.060 0.000 1.061 87 L CA -0.908 54.001 54.840 0.116 0.000 0.807 87 L CB 0.865 42.964 42.059 0.067 0.000 1.177 87 L HN 0.393 nan 8.230 nan 0.000 0.429 88 V N 3.126 123.020 119.914 -0.034 0.000 2.400 88 V HA -0.039 4.081 4.120 -0.001 0.000 0.263 88 V C 0.046 176.077 176.094 -0.104 0.000 1.026 88 V CA -0.272 61.978 62.300 -0.084 0.000 1.077 88 V CB -0.353 31.411 31.823 -0.099 0.000 1.054 88 V HN 0.758 nan 8.190 nan 0.000 0.477 89 D N 3.194 123.547 120.400 -0.078 0.000 2.384 89 D HA 0.509 5.148 4.640 -0.001 0.000 0.250 89 D C 1.435 177.652 176.300 -0.139 0.000 1.029 89 D CA -0.087 53.872 54.000 -0.069 0.000 0.990 89 D CB 1.312 42.131 40.800 0.033 0.000 1.175 89 D HN 0.254 nan 8.370 nan 0.000 0.532 90 G N -0.108 108.625 108.800 -0.111 0.000 2.574 90 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.220 90 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.220 90 G C 1.272 176.129 174.900 -0.071 0.000 1.173 90 G CA 1.275 46.307 45.100 -0.113 0.000 0.772 90 G HN 0.479 nan 8.290 nan 0.000 0.585 91 L N 0.296 121.522 121.223 0.004 0.000 2.081 91 L HA -0.053 4.286 4.340 -0.001 0.000 0.212 91 L C 2.756 179.667 176.870 0.069 0.000 1.080 91 L CA 2.450 57.327 54.840 0.063 0.000 0.754 91 L CB -0.409 41.724 42.059 0.124 0.000 0.893 91 L HN 0.388 nan 8.230 nan 0.000 0.433 92 M N -1.453 118.149 119.600 0.004 0.000 2.067 92 M HA -0.229 4.250 4.480 -0.001 0.000 0.260 92 M C 2.155 178.322 176.300 -0.220 0.000 1.069 92 M CA 2.084 57.241 55.300 -0.238 0.000 1.117 92 M CB -0.129 32.244 32.600 -0.379 0.000 1.334 92 M HN 0.292 nan 8.290 nan 0.000 0.407 93 I N 0.628 121.064 120.570 -0.222 0.000 2.286 93 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 93 I C 2.374 178.410 176.117 -0.134 0.000 1.115 93 I CA 1.498 62.673 61.300 -0.207 0.000 1.392 93 I CB -0.774 37.064 38.000 -0.271 0.000 1.065 93 I HN 0.323 nan 8.210 nan 0.000 0.418 94 K N 0.248 120.587 120.400 -0.102 0.000 2.063 94 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 94 K C 2.046 178.613 176.600 -0.055 0.000 1.048 94 K CA 1.999 58.250 56.287 -0.061 0.000 0.928 94 K CB -0.156 32.323 32.500 -0.035 0.000 0.713 94 K HN 0.313 nan 8.250 nan 0.000 0.442 95 T N 1.760 116.281 114.554 -0.054 0.000 2.737 95 T HA -0.079 4.270 4.350 -0.001 0.000 0.265 95 T C 1.819 176.468 174.700 -0.085 0.000 1.038 95 T CA 1.211 63.281 62.100 -0.051 0.000 1.144 95 T CB -0.114 68.739 68.868 -0.024 0.000 0.866 95 T HN 0.151 nan 8.240 nan 0.000 0.434 96 L N 0.393 121.542 121.223 -0.123 0.000 2.093 96 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 96 L C 2.673 179.485 176.870 -0.097 0.000 1.085 96 L CA 1.315 56.078 54.840 -0.128 0.000 0.755 96 L CB -0.443 41.517 42.059 -0.166 0.000 0.904 96 L HN 0.209 nan 8.230 nan 0.000 0.435 97 K N -0.053 120.295 120.400 -0.087 0.000 2.057 97 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 97 K C 2.369 178.938 176.600 -0.051 0.000 1.050 97 K CA 1.640 57.888 56.287 -0.066 0.000 0.935 97 K CB -0.154 32.312 32.500 -0.058 0.000 0.715 97 K HN 0.363 nan 8.250 nan 0.000 0.439 98 S N -0.060 115.611 115.700 -0.049 0.000 2.402 98 S HA -0.059 4.410 4.470 -0.001 0.000 0.229 98 S C 1.597 176.173 174.600 -0.040 0.000 1.021 98 S CA 0.902 59.079 58.200 -0.038 0.000 0.974 98 S CB -0.500 62.680 63.200 -0.034 0.000 0.800 98 S HN 0.447 nan 8.310 nan 0.000 0.484 99 G N 2.538 111.309 108.800 -0.049 0.000 2.198 99 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 99 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 99 G C 0.652 175.526 174.900 -0.045 0.000 1.025 99 G CA 0.728 45.799 45.100 -0.048 0.000 0.769 99 G HN 0.845 nan 8.290 nan 0.000 0.507 100 K N -0.677 119.697 120.400 -0.043 0.000 2.074 100 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 100 K C 1.339 177.913 176.600 -0.043 0.000 1.048 100 K CA 1.615 57.879 56.287 -0.038 0.000 0.926 100 K CB -0.197 32.283 32.500 -0.034 0.000 0.713 100 K HN 0.318 nan 8.250 nan 0.000 0.444 101 N N 1.230 119.898 118.700 -0.052 0.000 2.295 101 N HA 0.161 4.900 4.740 -0.001 0.000 0.221 101 N C -0.027 175.450 175.510 -0.054 0.000 1.129 101 N CA 0.796 53.811 53.050 -0.058 0.000 0.836 101 N CB 1.090 39.533 38.487 -0.074 0.000 1.040 101 N HN 0.518 nan 8.380 nan 0.000 0.494 102 G N 0.584 109.354 108.800 -0.048 0.000 2.587 102 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 102 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 102 G C -1.377 173.503 174.900 -0.033 0.000 1.236 102 G CA -0.926 44.148 45.100 -0.044 0.000 0.820 102 G HN 0.159 nan 8.290 nan 0.000 0.645 103 E N 0.102 120.287 120.200 -0.024 0.000 2.191 103 E HA 0.689 5.038 4.350 -0.001 0.000 0.274 103 E C -0.162 176.476 176.600 0.062 0.000 0.948 103 E CA -0.770 55.630 56.400 -0.001 0.000 0.802 103 E CB 2.116 31.808 29.700 -0.013 0.000 1.137 103 E HN 0.661 nan 8.360 nan 0.000 0.397 104 H N -0.025 119.001 119.070 -0.073 0.000 3.060 104 H HA 0.255 4.811 4.556 -0.001 0.000 0.330 104 H C -0.122 175.159 175.328 -0.079 0.000 1.305 104 H CA -0.100 55.905 56.048 -0.071 0.000 1.209 104 H CB 1.513 31.229 29.762 -0.077 0.000 1.913 104 H HN 0.586 nan 8.280 nan 0.000 0.534 105 A N 2.091 124.844 122.820 -0.112 0.000 2.024 105 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 105 A C 2.292 179.655 177.584 -0.367 0.000 1.164 105 A CA 2.039 53.933 52.037 -0.237 0.000 0.643 105 A CB -0.705 18.198 19.000 -0.162 0.000 0.806 105 A HN 0.571 nan 8.150 nan 0.000 0.451 106 S N 0.464 115.778 115.700 -0.644 0.000 2.400 106 S HA -0.191 4.279 4.470 -0.001 0.000 0.232 106 S C 1.817 176.257 174.600 -0.266 0.000 1.025 106 S CA 1.522 59.462 58.200 -0.434 0.000 0.993 106 S CB -0.638 62.295 63.200 -0.445 0.000 0.808 106 S HN 0.701 nan 8.310 nan 0.000 0.478 107 N N 1.455 120.025 118.700 -0.218 0.000 2.289 107 N HA -0.016 4.724 4.740 -0.001 0.000 0.184 107 N C 1.689 177.095 175.510 -0.172 0.000 1.016 107 N CA 1.012 53.958 53.050 -0.173 0.000 0.872 107 N CB -0.475 37.935 38.487 -0.128 0.000 0.973 107 N HN 0.457 nan 8.380 nan 0.000 0.433 108 L N 0.526 121.644 121.223 -0.175 0.000 2.083 108 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 108 L C 2.561 179.316 176.870 -0.190 0.000 1.083 108 L CA 1.046 55.783 54.840 -0.172 0.000 0.752 108 L CB -1.079 40.877 42.059 -0.171 0.000 0.899 108 L HN 0.151 nan 8.230 nan 0.000 0.433 109 G N 0.486 109.172 108.800 -0.191 0.000 2.672 109 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.218 109 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.218 109 G C 1.744 176.533 174.900 -0.185 0.000 1.238 109 G CA 1.297 46.286 45.100 -0.184 0.000 0.791 109 G HN 0.484 nan 8.290 nan 0.000 0.606 110 A N 0.417 123.133 122.820 -0.175 0.000 1.940 110 A HA -0.006 4.314 4.320 -0.001 0.000 0.219 110 A C 2.475 179.964 177.584 -0.158 0.000 1.176 110 A CA 1.594 53.534 52.037 -0.162 0.000 0.631 110 A CB -0.367 18.519 19.000 -0.189 0.000 0.814 110 A HN 0.456 nan 8.150 nan 0.000 0.446 111 I N -0.472 119.997 120.570 -0.170 0.000 2.226 111 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 111 I C 2.302 178.297 176.117 -0.203 0.000 1.100 111 I CA 1.332 62.547 61.300 -0.142 0.000 1.374 111 I CB -0.352 37.565 38.000 -0.138 0.000 1.057 111 I HN 0.310 nan 8.210 nan 0.000 0.413 112 I N 0.875 121.258 120.570 -0.312 0.000 2.226 112 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 112 I C 2.815 178.469 176.117 -0.772 0.000 1.100 112 I CA 1.334 62.297 61.300 -0.562 0.000 1.374 112 I CB -0.497 37.169 38.000 -0.556 0.000 1.057 112 I HN 0.176 nan 8.210 nan 0.000 0.413 113 A N 0.066 122.603 122.820 -0.472 0.000 1.972 113 A HA -0.299 4.021 4.320 -0.001 0.000 0.219 113 A C 2.173 179.573 177.584 -0.306 0.000 1.169 113 A CA 2.051 53.873 52.037 -0.358 0.000 0.635 113 A CB -0.912 18.026 19.000 -0.103 0.000 0.810 113 A HN 0.531 nan 8.150 nan 0.000 0.446 114 H N -0.098 118.789 119.070 -0.305 0.000 2.326 114 H HA -0.030 4.526 4.556 -0.001 0.000 0.301 114 H C 2.222 177.417 175.328 -0.223 0.000 1.081 114 H CA 2.042 57.957 56.048 -0.221 0.000 1.334 114 H CB -0.147 29.510 29.762 -0.176 0.000 1.385 114 H HN 0.445 nan 8.280 nan 0.000 0.504 115 R N -0.472 119.794 120.500 -0.391 0.000 2.080 115 R HA -0.134 4.206 4.340 -0.001 0.000 0.236 115 R C 2.546 178.712 176.300 -0.224 0.000 1.137 115 R CA 1.778 57.675 56.100 -0.338 0.000 0.943 115 R CB -0.679 29.487 30.300 -0.223 0.000 0.846 115 R HN 0.377 nan 8.270 nan 0.000 0.431 116 F N 0.401 120.031 119.950 -0.534 0.000 2.154 116 F HA -0.291 4.236 4.527 -0.001 0.000 0.301 116 F C 2.929 178.296 175.800 -0.723 0.000 1.087 116 F CA 0.674 58.215 58.000 -0.766 0.000 1.274 116 F CB -0.283 37.862 39.000 -1.424 0.000 1.009 116 F HN 0.191 nan 8.300 nan 0.000 0.485 117 S N 0.449 115.889 115.700 -0.433 0.000 2.345 117 S HA -0.189 4.280 4.470 -0.001 0.000 0.220 117 S C 2.005 176.532 174.600 -0.122 0.000 1.031 117 S CA 1.599 59.705 58.200 -0.157 0.000 0.996 117 S CB -0.545 62.597 63.200 -0.096 0.000 0.882 117 S HN 0.381 nan 8.310 nan 0.000 0.445 118 S N 0.027 115.573 115.700 -0.257 0.000 2.660 118 S HA 0.186 4.655 4.470 -0.001 0.000 0.228 118 S C 1.039 175.571 174.600 -0.113 0.000 0.966 118 S CA 0.344 58.422 58.200 -0.203 0.000 0.940 118 S CB -0.314 62.683 63.200 -0.339 0.000 0.773 118 S HN 0.669 nan 8.310 nan 0.000 0.535 119 E N 0.440 120.589 120.200 -0.086 0.000 2.453 119 E HA 0.042 4.392 4.350 -0.001 0.000 0.211 119 E C 1.393 177.994 176.600 0.002 0.000 0.897 119 E CA 0.916 57.290 56.400 -0.043 0.000 1.063 119 E CB 0.681 30.350 29.700 -0.051 0.000 1.080 119 E HN 0.780 nan 8.360 nan 0.000 0.512 120 T N -3.876 110.702 114.554 0.041 0.000 2.975 120 T HA 0.279 4.628 4.350 -0.001 0.000 0.261 120 T C 1.457 176.227 174.700 0.117 0.000 0.984 120 T CA 0.332 62.499 62.100 0.111 0.000 0.911 120 T CB 1.005 70.012 68.868 0.231 0.000 1.127 120 T HN 0.150 nan 8.240 nan 0.000 0.514 121 G N 1.196 110.051 108.800 0.091 0.000 2.160 121 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.244 121 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.244 121 G C -0.083 174.892 174.900 0.125 0.000 1.022 121 G CA 0.070 45.220 45.100 0.083 0.000 0.741 121 G HN 0.754 nan 8.290 nan 0.000 0.508 122 V N 0.641 120.677 119.914 0.203 0.000 2.547 122 V HA 0.525 4.644 4.120 -0.001 0.000 0.299 122 V C -1.638 174.591 176.094 0.225 0.000 1.040 122 V CA -1.893 60.557 62.300 0.249 0.000 0.913 122 V CB 1.968 34.016 31.823 0.375 0.000 0.992 122 V HN 0.086 nan 8.190 nan 0.000 0.449 123 P HA 0.211 nan 4.420 nan 0.000 0.266 123 P C -0.942 176.300 177.300 -0.096 0.000 1.195 123 P CA 0.216 63.259 63.100 -0.094 0.000 0.768 123 P CB 0.482 32.101 31.700 -0.136 0.000 0.838 124 A N 3.264 125.906 122.820 -0.297 0.000 2.319 124 A HA 0.655 4.975 4.320 -0.001 0.000 0.310 124 A C -1.366 176.015 177.584 -0.339 0.000 1.152 124 A CA -0.386 51.576 52.037 -0.125 0.000 0.783 124 A CB 0.401 19.399 19.000 -0.002 0.000 1.184 124 A HN 0.446 nan 8.150 nan 0.000 0.474 125 Y N 0.540 120.889 120.300 0.082 0.000 2.659 125 Y HA 0.690 5.240 4.550 -0.001 0.000 0.333 125 Y C 0.300 176.207 175.900 0.012 0.000 1.064 125 Y CA -0.980 57.147 58.100 0.045 0.000 1.141 125 Y CB 2.273 40.749 38.460 0.028 0.000 1.316 125 Y HN 0.717 nan 8.280 nan 0.000 0.509 126 V N -1.145 118.892 119.914 0.204 0.000 2.888 126 V HA 0.838 4.958 4.120 -0.001 0.000 0.309 126 V C -1.395 174.751 176.094 0.087 0.000 1.114 126 V CA -0.954 61.385 62.300 0.065 0.000 0.940 126 V CB 1.153 32.950 31.823 -0.042 0.000 1.021 126 V HN 0.510 nan 8.190 nan 0.000 0.426 127 V N 2.211 122.133 119.914 0.013 0.000 2.628 127 V HA 0.488 4.608 4.120 -0.001 0.000 0.306 127 V C -0.157 175.917 176.094 -0.035 0.000 1.045 127 V CA -0.531 61.775 62.300 0.010 0.000 0.905 127 V CB 1.473 33.274 31.823 -0.037 0.000 0.997 127 V HN 1.063 nan 8.190 nan 0.000 0.436 128 D N 3.027 123.428 120.400 0.002 0.000 3.126 128 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 128 D C -2.328 173.878 176.300 -0.156 0.000 1.254 128 D CA 0.346 54.314 54.000 -0.054 0.000 0.785 128 D CB -0.544 40.210 40.800 -0.077 0.000 0.861 128 D HN 0.351 nan 8.370 nan 0.000 0.392 129 P HA -0.085 nan 4.420 nan 0.000 0.267 129 P C 1.216 178.356 177.300 -0.268 0.000 1.201 129 P CA -0.310 62.648 63.100 -0.236 0.000 0.775 129 P CB 0.768 32.296 31.700 -0.286 0.000 0.854 130 V N 3.357 123.111 119.914 -0.266 0.000 3.140 130 V HA -0.128 3.992 4.120 -0.001 0.000 0.269 130 V C 1.273 177.221 176.094 -0.244 0.000 1.149 130 V CA 2.135 64.253 62.300 -0.303 0.000 1.162 130 V CB -0.805 30.878 31.823 -0.234 0.000 0.756 130 V HN 0.453 nan 8.190 nan 0.000 0.523 131 V N -2.350 117.441 119.914 -0.204 0.000 3.214 131 V HA 0.422 4.541 4.120 -0.001 0.000 0.330 131 V C 0.654 176.665 176.094 -0.138 0.000 1.403 131 V CA -0.418 61.792 62.300 -0.150 0.000 1.143 131 V CB 0.035 31.748 31.823 -0.184 0.000 1.098 131 V HN 0.051 nan 8.190 nan 0.000 0.463 132 V N 2.538 122.383 119.914 -0.115 0.000 2.673 132 V HA 0.257 4.376 4.120 -0.001 0.000 0.303 132 V C 0.038 176.220 176.094 0.146 0.000 1.046 132 V CA 0.867 63.153 62.300 -0.024 0.000 1.126 132 V CB 0.854 32.684 31.823 0.011 0.000 0.934 132 V HN 0.697 nan 8.190 nan 0.000 0.487 133 D N 3.363 123.825 120.400 0.104 0.000 2.757 133 D HA 0.419 5.058 4.640 -0.001 0.000 0.249 133 D C 0.041 176.577 176.300 0.394 0.000 1.168 133 D CA -0.515 53.637 54.000 0.253 0.000 0.870 133 D CB 1.974 42.915 40.800 0.234 0.000 1.411 133 D HN 0.672 nan 8.370 nan 0.000 0.525 134 E N 2.465 122.836 120.200 0.285 0.000 2.789 134 E HA 0.166 4.515 4.350 -0.001 0.000 0.217 134 E C 0.307 176.991 176.600 0.140 0.000 0.970 134 E CA -0.254 56.282 56.400 0.226 0.000 1.201 134 E CB 0.618 30.408 29.700 0.152 0.000 1.069 134 E HN 0.417 nan 8.360 nan 0.000 0.499 135 M N 1.304 120.992 119.600 0.147 0.000 2.243 135 M HA 0.011 4.491 4.480 -0.001 0.000 0.309 135 M C 0.533 176.873 176.300 0.068 0.000 1.050 135 M CA 0.717 56.069 55.300 0.086 0.000 1.139 135 M CB 0.201 32.867 32.600 0.109 0.000 1.457 135 M HN -0.065 nan 8.290 nan 0.000 0.440 136 E N 1.179 121.394 120.200 0.026 0.000 2.349 136 E HA 0.011 4.361 4.350 -0.001 0.000 0.265 136 E C 0.434 177.022 176.600 -0.020 0.000 1.064 136 E CA -0.069 56.331 56.400 -0.001 0.000 0.886 136 E CB 0.723 30.413 29.700 -0.016 0.000 1.036 136 E HN 0.497 nan 8.360 nan 0.000 0.413 137 D N 2.021 122.389 120.400 -0.054 0.000 2.127 137 D HA -0.205 4.434 4.640 -0.001 0.000 0.190 137 D C 1.715 177.912 176.300 -0.172 0.000 1.000 137 D CA 1.557 55.476 54.000 -0.136 0.000 0.839 137 D CB 0.079 40.787 40.800 -0.154 0.000 0.955 137 D HN 0.326 nan 8.370 nan 0.000 0.446 138 V N 1.051 120.892 119.914 -0.121 0.000 2.439 138 V HA -0.274 3.845 4.120 -0.001 0.000 0.253 138 V C 2.137 178.187 176.094 -0.074 0.000 1.074 138 V CA 2.463 64.701 62.300 -0.103 0.000 1.076 138 V CB -0.497 31.285 31.823 -0.069 0.000 0.664 138 V HN 0.298 nan 8.190 nan 0.000 0.461 139 A N -0.570 122.223 122.820 -0.045 0.000 2.206 139 A HA -0.003 4.316 4.320 -0.001 0.000 0.211 139 A C 2.189 179.782 177.584 0.015 0.000 1.158 139 A CA 0.935 52.967 52.037 -0.008 0.000 0.761 139 A CB -0.392 18.613 19.000 0.009 0.000 0.801 139 A HN 0.638 nan 8.150 nan 0.000 0.473 140 R N -0.545 119.946 120.500 -0.014 0.000 2.127 140 R HA 0.080 4.419 4.340 -0.001 0.000 0.217 140 R C 0.059 176.374 176.300 0.025 0.000 1.074 140 R CA 0.316 56.439 56.100 0.038 0.000 0.991 140 R CB -0.288 30.023 30.300 0.018 0.000 0.895 140 R HN 0.307 nan 8.270 nan 0.000 0.450 141 V N 2.410 122.292 119.914 -0.052 0.000 2.540 141 V HA -0.092 4.027 4.120 -0.001 0.000 0.297 141 V C 1.424 177.539 176.094 0.035 0.000 1.024 141 V CA 0.675 62.963 62.300 -0.021 0.000 1.105 141 V CB 1.405 33.191 31.823 -0.061 0.000 0.938 141 V HN 0.367 nan 8.190 nan 0.000 0.482 142 S N 2.302 118.051 115.700 0.082 0.000 2.497 142 S HA 0.344 4.814 4.470 -0.001 0.000 0.218 142 S C 1.353 175.992 174.600 0.065 0.000 1.023 142 S CA 0.495 58.749 58.200 0.090 0.000 0.913 142 S CB 0.832 64.118 63.200 0.145 0.000 0.800 142 S HN 1.712 nan 8.310 nan 0.000 0.505 143 G N 0.466 109.308 108.800 0.070 0.000 2.229 143 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.189 143 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.189 143 G C -0.216 174.727 174.900 0.072 0.000 1.000 143 G CA -0.013 45.113 45.100 0.044 0.000 0.663 143 G HN 0.698 nan 8.290 nan 0.000 0.493 144 H N 0.457 119.556 119.070 0.048 0.000 3.018 144 H HA 0.431 4.987 4.556 -0.001 0.000 0.334 144 H C -1.943 173.497 175.328 0.186 0.000 0.983 144 H CA -1.099 55.011 56.048 0.103 0.000 1.363 144 H CB 2.472 32.273 29.762 0.064 0.000 1.668 144 H HN -0.050 nan 8.280 nan 0.000 0.513 145 P HA -0.215 nan 4.420 nan 0.000 0.218 145 P C 1.159 178.637 177.300 0.297 0.000 1.152 145 P CA 1.325 64.565 63.100 0.234 0.000 0.857 145 P CB 0.560 32.340 31.700 0.134 0.000 0.787 146 N N -1.918 117.048 118.700 0.443 0.000 2.135 146 N HA -0.090 4.650 4.740 -0.001 0.000 0.186 146 N C 0.556 176.117 175.510 0.085 0.000 1.027 146 N CA 1.010 54.167 53.050 0.178 0.000 0.849 146 N CB -0.668 37.816 38.487 -0.004 0.000 1.002 146 N HN 0.232 nan 8.380 nan 0.000 0.425 147 Y N 1.261 121.623 120.300 0.103 0.000 2.326 147 Y HA 0.282 4.831 4.550 -0.001 0.000 0.333 147 Y C 0.817 176.803 175.900 0.144 0.000 1.240 147 Y CA -0.165 57.990 58.100 0.093 0.000 1.365 147 Y CB 0.561 39.050 38.460 0.048 0.000 1.289 147 Y HN -0.100 nan 8.280 nan 0.000 0.548 148 Q N 1.350 121.335 119.800 0.308 0.000 2.389 148 Q HA 0.405 4.744 4.340 -0.001 0.000 0.277 148 Q C -1.001 175.148 176.000 0.249 0.000 1.082 148 Q CA -0.986 54.989 55.803 0.288 0.000 0.810 148 Q CB 2.645 31.609 28.738 0.377 0.000 1.374 148 Q HN 0.689 nan 8.270 nan 0.000 0.422 149 R N 1.368 121.998 120.500 0.217 0.000 2.248 149 R HA 0.313 4.652 4.340 -0.001 0.000 0.328 149 R C -0.113 176.305 176.300 0.197 0.000 1.067 149 R CA -0.097 56.110 56.100 0.178 0.000 0.924 149 R CB 0.756 31.139 30.300 0.138 0.000 1.013 149 R HN 0.222 nan 8.270 nan 0.000 0.454 150 K N 1.033 121.531 120.400 0.164 0.000 2.130 150 K HA 0.131 4.451 4.320 -0.001 0.000 0.268 150 K C -0.013 176.664 176.600 0.128 0.000 0.983 150 K CA -0.372 56.004 56.287 0.148 0.000 0.893 150 K CB 1.851 34.409 32.500 0.097 0.000 1.066 150 K HN 0.303 nan 8.250 nan 0.000 0.450 151 S N 3.876 119.659 115.700 0.138 0.000 2.642 151 S HA 0.302 4.771 4.470 -0.001 0.000 0.309 151 S C -0.389 174.331 174.600 0.199 0.000 1.125 151 S CA -0.632 57.656 58.200 0.146 0.000 1.055 151 S CB -0.544 62.756 63.200 0.167 0.000 1.157 151 S HN 0.411 nan 8.310 nan 0.000 0.513 152 I N 7.503 128.195 120.570 0.202 0.000 2.495 152 I HA 0.432 4.602 4.170 -0.001 0.000 0.277 152 I C -0.368 175.891 176.117 0.236 0.000 1.045 152 I CA -0.685 60.712 61.300 0.162 0.000 1.135 152 I CB 0.549 38.574 38.000 0.042 0.000 1.241 152 I HN 0.656 nan 8.210 nan 0.000 0.469 153 F N 1.710 121.601 119.950 -0.098 0.000 2.980 153 F HA 0.535 5.061 4.527 -0.001 0.000 0.335 153 F C -0.431 175.234 175.800 -0.225 0.000 1.210 153 F CA -1.177 56.751 58.000 -0.119 0.000 0.986 153 F CB 0.861 39.884 39.000 0.040 0.000 1.469 153 F HN 0.098 nan 8.300 nan 0.000 0.519 154 H N 0.897 119.822 119.070 -0.241 0.000 2.768 154 H HA 0.479 5.035 4.556 -0.001 0.000 0.219 154 H C 1.120 176.064 175.328 -0.640 0.000 1.898 154 H CA 0.125 55.897 56.048 -0.461 0.000 1.313 154 H CB 0.120 29.518 29.762 -0.607 0.000 1.701 154 H HN 0.791 nan 8.280 nan 0.000 0.534 155 A N 1.264 123.377 122.820 -1.178 0.000 1.927 155 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 155 A C 2.193 179.568 177.584 -0.349 0.000 1.185 155 A CA 1.672 53.085 52.037 -1.040 0.000 0.639 155 A CB -0.483 17.953 19.000 -0.940 0.000 0.820 155 A HN 0.533 nan 8.150 nan 0.000 0.451 156 L N 0.542 121.594 121.223 -0.285 0.000 1.944 156 L HA -0.249 4.090 4.340 -0.001 0.000 0.218 156 L C 2.151 178.959 176.870 -0.103 0.000 1.075 156 L CA 2.757 57.501 54.840 -0.161 0.000 0.767 156 L CB -1.052 40.921 42.059 -0.144 0.000 0.890 156 L HN 0.620 nan 8.230 nan 0.000 0.434 157 N N -1.797 116.851 118.700 -0.087 0.000 2.069 157 N HA -0.238 4.501 4.740 -0.001 0.000 0.191 157 N C 1.826 177.341 175.510 0.009 0.000 1.031 157 N CA 1.083 54.120 53.050 -0.021 0.000 0.852 157 N CB -0.012 38.493 38.487 0.029 0.000 1.018 157 N HN 0.476 nan 8.380 nan 0.000 0.423 158 Q N 0.849 120.685 119.800 0.060 0.000 2.029 158 Q HA -0.199 4.141 4.340 -0.001 0.000 0.209 158 Q C 1.994 178.081 176.000 0.145 0.000 0.999 158 Q CA 1.389 57.310 55.803 0.198 0.000 0.857 158 Q CB -0.333 28.677 28.738 0.455 0.000 0.926 158 Q HN 0.351 nan 8.270 nan 0.000 0.415 159 K N -0.013 120.435 120.400 0.079 0.000 2.103 159 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 159 K C 2.169 178.642 176.600 -0.212 0.000 1.048 159 K CA 1.341 57.584 56.287 -0.075 0.000 0.930 159 K CB -0.612 31.852 32.500 -0.059 0.000 0.716 159 K HN 0.289 nan 8.250 nan 0.000 0.444 160 T N 1.637 116.110 114.554 -0.135 0.000 2.668 160 T HA -0.116 4.234 4.350 -0.001 0.000 0.262 160 T C 2.116 176.705 174.700 -0.184 0.000 1.045 160 T CA 1.991 64.005 62.100 -0.144 0.000 1.152 160 T CB -0.532 68.284 68.868 -0.087 0.000 0.864 160 T HN 0.173 nan 8.240 nan 0.000 0.419 161 V N 1.370 121.175 119.914 -0.182 0.000 2.392 161 V HA -0.087 4.032 4.120 -0.001 0.000 0.249 161 V C 2.696 178.547 176.094 -0.406 0.000 1.059 161 V CA 1.564 63.670 62.300 -0.323 0.000 1.051 161 V CB -1.705 29.921 31.823 -0.328 0.000 0.658 161 V HN 0.455 nan 8.190 nan 0.000 0.455 162 A N 0.886 123.521 122.820 -0.309 0.000 1.883 162 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 162 A C 2.329 179.730 177.584 -0.305 0.000 1.186 162 A CA 2.336 54.200 52.037 -0.288 0.000 0.624 162 A CB -0.610 18.273 19.000 -0.194 0.000 0.822 162 A HN 0.643 nan 8.150 nan 0.000 0.444 163 K N -0.337 119.815 120.400 -0.413 0.000 2.155 163 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 163 K C 1.808 178.319 176.600 -0.149 0.000 1.052 163 K CA 1.341 57.459 56.287 -0.281 0.000 0.948 163 K CB -0.112 32.216 32.500 -0.285 0.000 0.728 163 K HN 0.628 nan 8.250 nan 0.000 0.448 164 E N 0.496 120.589 120.200 -0.178 0.000 2.208 164 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 164 E C 1.955 178.494 176.600 -0.102 0.000 0.988 164 E CA 0.772 57.108 56.400 -0.106 0.000 0.828 164 E CB 0.109 29.761 29.700 -0.080 0.000 0.763 164 E HN 0.041 nan 8.360 nan 0.000 0.478 165 V N 1.510 121.283 119.914 -0.234 0.000 2.307 165 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 165 V C 2.366 178.391 176.094 -0.116 0.000 1.045 165 V CA 1.844 64.014 62.300 -0.217 0.000 1.024 165 V CB -0.625 30.997 31.823 -0.335 0.000 0.651 165 V HN 0.287 nan 8.190 nan 0.000 0.449 166 A N 0.150 122.939 122.820 -0.053 0.000 1.898 166 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 166 A C 2.418 180.010 177.584 0.013 0.000 1.181 166 A CA 1.967 54.017 52.037 0.021 0.000 0.620 166 A CB -0.572 18.490 19.000 0.105 0.000 0.819 166 A HN 0.474 nan 8.150 nan 0.000 0.442 167 R N -0.687 119.813 120.500 0.001 0.000 2.080 167 R HA -0.150 4.189 4.340 -0.001 0.000 0.236 167 R C 2.221 178.528 176.300 0.010 0.000 1.137 167 R CA 1.929 58.034 56.100 0.009 0.000 0.943 167 R CB -0.391 29.909 30.300 0.001 0.000 0.846 167 R HN 0.555 nan 8.270 nan 0.000 0.431 168 M N 0.058 119.664 119.600 0.009 0.000 2.426 168 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 168 M C 0.509 176.808 176.300 -0.002 0.000 1.068 168 M CA 1.600 56.909 55.300 0.014 0.000 1.066 168 M CB 0.210 32.835 32.600 0.041 0.000 1.399 168 M HN 0.241 nan 8.290 nan 0.000 0.449 169 M N -0.030 119.567 119.600 -0.004 0.000 2.692 169 M HA 0.221 4.700 4.480 -0.001 0.000 0.372 169 M C -0.454 175.864 176.300 0.029 0.000 1.192 169 M CA -0.251 55.056 55.300 0.010 0.000 0.928 169 M CB 0.081 32.685 32.600 0.007 0.000 1.366 169 M HN 0.129 nan 8.290 nan 0.000 0.517 170 N N 1.926 120.642 118.700 0.025 0.000 2.714 170 N HA -0.186 4.554 4.740 -0.001 0.000 0.252 170 N C -1.068 174.465 175.510 0.037 0.000 1.014 170 N CA 1.137 54.204 53.050 0.029 0.000 0.735 170 N CB -0.947 37.556 38.487 0.027 0.000 0.924 170 N HN 0.511 nan 8.380 nan 0.000 0.540 171 K N -0.119 120.307 120.400 0.044 0.000 2.409 171 K HA 0.533 4.852 4.320 -0.001 0.000 0.252 171 K C -0.226 176.413 176.600 0.064 0.000 1.036 171 K CA -0.899 55.421 56.287 0.055 0.000 0.871 171 K CB 1.973 34.516 32.500 0.071 0.000 1.374 171 K HN -0.001 nan 8.250 nan 0.000 0.459 172 R N 0.837 121.379 120.500 0.070 0.000 2.460 172 R HA 0.141 4.480 4.340 -0.001 0.000 0.303 172 R C 0.461 176.839 176.300 0.130 0.000 0.968 172 R CA -0.467 55.686 56.100 0.089 0.000 0.889 172 R CB 0.648 30.984 30.300 0.060 0.000 1.123 172 R HN 0.635 nan 8.270 nan 0.000 0.455 173 Y N 2.636 122.951 120.300 0.025 0.000 2.241 173 Y HA -0.238 4.311 4.550 -0.001 0.000 0.286 173 Y C 1.092 177.021 175.900 0.049 0.000 1.166 173 Y CA 1.980 60.103 58.100 0.038 0.000 1.203 173 Y CB 0.189 38.672 38.460 0.038 0.000 0.977 173 Y HN 0.608 nan 8.280 nan 0.000 0.529 174 E N 0.422 120.570 120.200 -0.087 0.000 2.268 174 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 174 E C 1.089 177.622 176.600 -0.113 0.000 0.995 174 E CA 1.346 57.641 56.400 -0.176 0.000 0.836 174 E CB -0.288 29.373 29.700 -0.064 0.000 0.763 174 E HN 0.819 nan 8.360 nan 0.000 0.491 175 E N 0.057 120.231 120.200 -0.043 0.000 2.511 175 E HA 0.259 4.608 4.350 -0.001 0.000 0.214 175 E C -0.194 176.409 176.600 0.004 0.000 1.062 175 E CA -0.106 56.284 56.400 -0.017 0.000 1.213 175 E CB 0.109 29.813 29.700 0.007 0.000 1.214 175 E HN 0.052 nan 8.360 nan 0.000 0.441 176 M N 0.863 120.456 119.600 -0.011 0.000 2.531 176 M HA 0.384 4.863 4.480 -0.001 0.000 0.286 176 M C -1.329 174.984 176.300 0.020 0.000 1.232 176 M CA -0.936 54.386 55.300 0.038 0.000 0.877 176 M CB 2.449 35.115 32.600 0.110 0.000 1.726 176 M HN -0.043 nan 8.290 nan 0.000 0.463 177 N N 2.751 121.477 118.700 0.043 0.000 2.407 177 N HA 0.758 5.498 4.740 -0.001 0.000 0.277 177 N C -1.632 173.915 175.510 0.062 0.000 0.995 177 N CA -0.235 52.839 53.050 0.039 0.000 0.903 177 N CB 1.808 40.300 38.487 0.009 0.000 1.218 177 N HN 0.529 nan 8.380 nan 0.000 0.487 178 L N 0.650 121.917 121.223 0.072 0.000 2.376 178 L HA 0.638 4.978 4.340 -0.001 0.000 0.258 178 L C -0.591 176.265 176.870 -0.023 0.000 1.013 178 L CA -1.161 53.693 54.840 0.023 0.000 0.822 178 L CB 2.462 44.505 42.059 -0.026 0.000 1.388 178 L HN 0.026 nan 8.230 nan 0.000 0.413 179 V N 2.473 122.361 119.914 -0.042 0.000 2.325 179 V HA 0.349 4.469 4.120 -0.001 0.000 0.280 179 V C -0.237 175.818 176.094 -0.065 0.000 1.016 179 V CA -0.543 61.740 62.300 -0.028 0.000 0.818 179 V CB 1.717 33.530 31.823 -0.016 0.000 1.019 179 V HN 0.402 nan 8.190 nan 0.000 0.434 180 V N 3.742 123.589 119.914 -0.112 0.000 2.472 180 V HA 0.806 4.925 4.120 -0.001 0.000 0.290 180 V C 0.455 176.565 176.094 0.027 0.000 1.037 180 V CA -0.391 61.852 62.300 -0.094 0.000 0.908 180 V CB 1.758 33.457 31.823 -0.207 0.000 0.985 180 V HN 0.902 nan 8.190 nan 0.000 0.454 181 A N 3.050 125.881 122.820 0.019 0.000 2.363 181 A HA 0.557 4.877 4.320 -0.001 0.000 0.296 181 A C -0.690 176.900 177.584 0.009 0.000 1.237 181 A CA -0.505 51.554 52.037 0.036 0.000 0.773 181 A CB 0.068 19.073 19.000 0.010 0.000 1.153 181 A HN 1.003 nan 8.150 nan 0.000 0.473 182 H N 2.949 121.983 119.070 -0.059 0.000 2.782 182 H HA 0.556 5.111 4.556 -0.001 0.000 0.285 182 H C -0.278 174.920 175.328 -0.216 0.000 1.093 182 H CA 0.030 55.969 56.048 -0.183 0.000 1.410 182 H CB 0.367 29.920 29.762 -0.349 0.000 1.439 182 H HN 0.574 nan 8.280 nan 0.000 0.469 183 M N 5.778 125.117 119.600 -0.434 0.000 2.060 183 M HA 0.364 4.844 4.480 -0.001 0.000 0.342 183 M C 0.238 176.372 176.300 -0.276 0.000 1.031 183 M CA -0.245 54.898 55.300 -0.261 0.000 0.981 183 M CB 1.546 34.038 32.600 -0.179 0.000 1.376 183 M HN 0.787 nan 8.290 nan 0.000 0.397 184 G N 0.863 109.584 108.800 -0.131 0.000 3.107 184 G HA2 0.534 4.494 3.960 -0.001 0.000 0.233 184 G HA3 0.534 4.494 3.960 -0.001 0.000 0.233 184 G C 0.626 175.571 174.900 0.075 0.000 1.168 184 G CA -0.096 44.993 45.100 -0.018 0.000 0.801 184 G HN 0.589 nan 8.290 nan 0.000 0.605 185 G N -0.418 108.457 108.800 0.125 0.000 2.469 185 G HA2 0.320 4.280 3.960 -0.001 0.000 0.220 185 G HA3 0.320 4.280 3.960 -0.001 0.000 0.220 185 G C 0.846 175.824 174.900 0.131 0.000 1.136 185 G CA 1.512 46.683 45.100 0.118 0.000 0.759 185 G HN 1.066 nan 8.290 nan 0.000 0.562 186 G N -0.964 107.966 108.800 0.217 0.000 2.453 186 G HA2 0.591 4.551 3.960 -0.001 0.000 0.323 186 G HA3 0.591 4.551 3.960 -0.001 0.000 0.323 186 G C -1.221 173.851 174.900 0.286 0.000 1.198 186 G CA -0.800 44.443 45.100 0.238 0.000 0.959 186 G HN 0.157 nan 8.290 nan 0.000 0.482 187 I N 1.367 122.048 120.570 0.186 0.000 2.465 187 I HA 0.449 4.619 4.170 -0.001 0.000 0.291 187 I C -0.150 176.061 176.117 0.157 0.000 1.014 187 I CA -0.740 60.624 61.300 0.108 0.000 1.093 187 I CB 2.345 40.304 38.000 -0.068 0.000 1.267 187 I HN 0.545 nan 8.210 nan 0.000 0.431 188 S N 6.801 122.628 115.700 0.212 0.000 2.614 188 S HA 0.717 5.186 4.470 -0.001 0.000 0.288 188 S C -0.917 173.789 174.600 0.177 0.000 1.137 188 S CA -0.694 57.652 58.200 0.243 0.000 0.992 188 S CB 1.557 65.058 63.200 0.503 0.000 1.026 188 S HN 0.485 nan 8.310 nan 0.000 0.486 189 I N 2.777 123.420 120.570 0.122 0.000 2.437 189 I HA 0.609 4.778 4.170 -0.001 0.000 0.279 189 I C 0.111 176.296 176.117 0.112 0.000 1.028 189 I CA -0.611 60.763 61.300 0.122 0.000 1.142 189 I CB 1.337 39.418 38.000 0.136 0.000 1.266 189 I HN 0.898 nan 8.210 nan 0.000 0.461 190 A N 4.743 127.631 122.820 0.113 0.000 2.337 190 A HA 0.926 5.245 4.320 -0.001 0.000 0.331 190 A C -0.340 177.358 177.584 0.190 0.000 1.137 190 A CA -0.616 51.472 52.037 0.085 0.000 0.807 190 A CB 1.441 20.440 19.000 -0.001 0.000 1.250 190 A HN 0.720 nan 8.150 nan 0.000 0.468 191 A N 1.654 124.563 122.820 0.149 0.000 2.256 191 A HA 0.583 4.902 4.320 -0.001 0.000 0.317 191 A C -0.449 177.272 177.584 0.228 0.000 1.318 191 A CA -0.443 51.689 52.037 0.158 0.000 0.894 191 A CB -0.138 18.898 19.000 0.061 0.000 1.165 191 A HN 0.876 nan 8.150 nan 0.000 0.525 192 H N 2.579 121.667 119.070 0.030 0.000 2.640 192 H HA 0.262 4.817 4.556 -0.001 0.000 0.297 192 H C -0.090 175.229 175.328 -0.016 0.000 1.073 192 H CA -0.414 55.658 56.048 0.039 0.000 1.305 192 H CB 1.225 31.073 29.762 0.144 0.000 1.404 192 H HN 0.622 nan 8.280 nan 0.000 0.459 193 R N 3.938 124.465 120.500 0.044 0.000 2.275 193 R HA 0.050 4.390 4.340 -0.001 0.000 0.326 193 R C -0.393 175.864 176.300 -0.073 0.000 0.973 193 R CA -0.646 55.448 56.100 -0.009 0.000 0.854 193 R CB 0.137 30.430 30.300 -0.012 0.000 1.156 193 R HN 0.659 nan 8.270 nan 0.000 0.487 194 K N 2.806 123.144 120.400 -0.103 0.000 3.257 194 K HA -0.195 4.124 4.320 -0.001 0.000 0.270 194 K C 0.442 176.864 176.600 -0.297 0.000 0.984 194 K CA 1.078 57.270 56.287 -0.159 0.000 0.739 194 K CB -1.777 30.668 32.500 -0.092 0.000 1.351 194 K HN 1.158 nan 8.250 nan 0.000 0.463 195 G N -0.055 108.385 108.800 -0.601 0.000 2.153 195 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.252 195 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.252 195 G C -0.022 174.655 174.900 -0.372 0.000 0.994 195 G CA 0.720 45.181 45.100 -1.065 0.000 0.698 195 G HN 0.544 nan 8.290 nan 0.000 0.521 196 R N -0.142 120.240 120.500 -0.196 0.000 2.502 196 R HA 0.485 4.825 4.340 -0.001 0.000 0.300 196 R C -0.022 176.224 176.300 -0.091 0.000 0.984 196 R CA -0.763 55.293 56.100 -0.073 0.000 0.882 196 R CB 1.476 31.751 30.300 -0.041 0.000 1.180 196 R HN 0.116 nan 8.270 nan 0.000 0.444 197 V N 7.910 127.746 119.914 -0.130 0.000 2.180 197 V HA -0.013 4.107 4.120 -0.001 0.000 0.238 197 V C 1.839 177.865 176.094 -0.113 0.000 1.337 197 V CA 0.269 62.431 62.300 -0.231 0.000 1.338 197 V CB -0.768 30.855 31.823 -0.334 0.000 1.431 197 V HN 0.757 nan 8.190 nan 0.000 0.498 198 I N -1.628 118.906 120.570 -0.059 0.000 2.850 198 I HA 0.064 4.234 4.170 -0.001 0.000 0.266 198 I C 0.542 176.643 176.117 -0.027 0.000 1.257 198 I CA 1.095 62.380 61.300 -0.025 0.000 1.465 198 I CB 0.045 38.036 38.000 -0.015 0.000 1.091 198 I HN 0.476 nan 8.210 nan 0.000 0.467 199 D N -0.340 120.025 120.400 -0.059 0.000 2.706 199 D HA 0.543 5.183 4.640 -0.001 0.000 0.227 199 D C -1.505 174.735 176.300 -0.100 0.000 1.233 199 D CA -0.173 53.797 54.000 -0.049 0.000 0.768 199 D CB 2.766 43.559 40.800 -0.011 0.000 1.490 199 D HN -0.053 nan 8.370 nan 0.000 0.458 200 V N 2.130 121.991 119.914 -0.089 0.000 3.279 200 V HA 0.424 4.543 4.120 -0.001 0.000 0.281 200 V C -1.436 174.656 176.094 -0.003 0.000 1.601 200 V CA -0.744 61.491 62.300 -0.109 0.000 1.044 200 V CB 2.054 33.623 31.823 -0.423 0.000 1.205 200 V HN 0.769 nan 8.190 nan 0.000 0.464 201 N N 2.814 121.549 118.700 0.059 0.000 2.413 201 N HA 0.194 4.934 4.740 -0.001 0.000 0.266 201 N C -0.510 175.049 175.510 0.083 0.000 1.238 201 N CA -0.505 52.606 53.050 0.102 0.000 0.972 201 N CB 0.586 39.140 38.487 0.113 0.000 1.210 201 N HN 0.712 nan 8.380 nan 0.000 0.547 202 N N -0.236 118.515 118.700 0.085 0.000 2.558 202 N HA 0.172 4.912 4.740 -0.001 0.000 0.233 202 N C 0.067 175.606 175.510 0.050 0.000 1.038 202 N CA -0.316 52.779 53.050 0.075 0.000 0.934 202 N CB 0.564 39.096 38.487 0.076 0.000 1.175 202 N HN 0.644 nan 8.380 nan 0.000 0.512 203 A N 3.749 126.601 122.820 0.052 0.000 2.259 203 A HA -0.001 4.319 4.320 -0.001 0.000 0.212 203 A C 1.500 179.081 177.584 -0.005 0.000 1.178 203 A CA 0.767 52.822 52.037 0.031 0.000 0.734 203 A CB -0.043 18.980 19.000 0.040 0.000 0.774 203 A HN 0.727 nan 8.150 nan 0.000 0.481 204 L N -2.180 119.038 121.223 -0.009 0.000 2.638 204 L HA 0.132 4.472 4.340 -0.001 0.000 0.195 204 L C 0.463 177.326 176.870 -0.010 0.000 1.065 204 L CA 0.036 54.859 54.840 -0.028 0.000 0.859 204 L CB -0.095 41.932 42.059 -0.054 0.000 1.269 204 L HN 0.075 nan 8.230 nan 0.000 0.484 205 D N 2.111 122.516 120.400 0.009 0.000 2.490 205 D HA 0.076 4.715 4.640 -0.001 0.000 0.255 205 D C 0.729 177.051 176.300 0.036 0.000 1.248 205 D CA 0.773 54.788 54.000 0.025 0.000 0.887 205 D CB -0.353 40.474 40.800 0.044 0.000 0.978 205 D HN 0.424 nan 8.370 nan 0.000 0.491 206 G N 2.485 111.301 108.800 0.027 0.000 2.381 206 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.281 206 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.281 206 G C -0.516 174.411 174.900 0.046 0.000 0.984 206 G CA 0.161 45.281 45.100 0.034 0.000 1.339 206 G HN 0.419 nan 8.290 nan 0.000 0.485 207 D N 0.128 120.547 120.400 0.032 0.000 2.890 207 D HA 0.712 5.351 4.640 -0.001 0.000 0.233 207 D C 0.528 176.810 176.300 -0.030 0.000 1.306 207 D CA 1.398 55.432 54.000 0.058 0.000 0.929 207 D CB 1.036 41.893 40.800 0.094 0.000 1.512 207 D HN 1.592 nan 8.370 nan 0.000 0.568 208 G N 2.850 111.602 108.800 -0.080 0.000 2.396 208 G HA2 0.025 3.985 3.960 -0.001 0.000 0.254 208 G HA3 0.025 3.985 3.960 -0.001 0.000 0.254 208 G C -2.817 171.401 174.900 -1.136 0.000 1.248 208 G CA -0.533 44.125 45.100 -0.736 0.000 1.033 208 G HN 0.511 nan 8.290 nan 0.000 0.502 209 P HA 0.463 nan 4.420 nan 0.000 0.272 209 P C -0.177 176.880 177.300 -0.405 0.000 1.230 209 P CA -0.259 62.281 63.100 -0.933 0.000 0.788 209 P CB 0.332 31.547 31.700 -0.808 0.000 0.949 210 F N -0.337 119.479 119.950 -0.224 0.000 2.427 210 F HA 0.437 4.964 4.527 -0.001 0.000 0.352 210 F C 0.812 176.549 175.800 -0.105 0.000 1.100 210 F CA -0.696 57.229 58.000 -0.125 0.000 1.191 210 F CB -0.401 38.554 39.000 -0.073 0.000 1.128 210 F HN 0.308 nan 8.300 nan 0.000 0.533 211 T N 0.933 115.527 114.554 0.067 0.000 2.814 211 T HA 0.396 4.745 4.350 -0.001 0.000 0.284 211 T C -2.004 172.784 174.700 0.147 0.000 0.998 211 T CA -1.854 60.261 62.100 0.024 0.000 0.935 211 T CB 1.119 70.013 68.868 0.044 0.000 1.167 211 T HN 0.429 nan 8.240 nan 0.000 0.545 212 P HA 0.055 nan 4.420 nan 0.000 0.230 212 P C 0.548 177.939 177.300 0.152 0.000 1.158 212 P CA 0.794 63.986 63.100 0.153 0.000 0.769 212 P CB -0.078 31.696 31.700 0.122 0.000 0.807 213 E N -2.422 117.859 120.200 0.134 0.000 2.945 213 E HA 0.249 4.598 4.350 -0.001 0.000 0.196 213 E C 0.029 176.692 176.600 0.106 0.000 0.965 213 E CA -0.452 56.018 56.400 0.115 0.000 1.270 213 E CB 0.497 30.250 29.700 0.088 0.000 1.045 213 E HN 0.036 nan 8.360 nan 0.000 0.474 214 R N 0.290 120.868 120.500 0.131 0.000 2.698 214 R HA 0.267 4.607 4.340 -0.001 0.000 0.275 214 R C 0.419 176.813 176.300 0.157 0.000 1.001 214 R CA -0.083 56.084 56.100 0.111 0.000 0.896 214 R CB 1.666 32.011 30.300 0.076 0.000 1.218 214 R HN 0.147 nan 8.270 nan 0.000 0.462 215 S N 0.260 116.033 115.700 0.120 0.000 2.527 215 S HA 0.127 4.596 4.470 -0.001 0.000 0.222 215 S C 1.240 175.927 174.600 0.144 0.000 0.985 215 S CA 0.420 58.697 58.200 0.129 0.000 0.921 215 S CB 0.001 63.253 63.200 0.086 0.000 0.772 215 S HN 1.030 nan 8.310 nan 0.000 0.529 216 G N 1.173 110.030 108.800 0.095 0.000 2.565 216 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.295 216 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.295 216 G C -0.068 174.868 174.900 0.060 0.000 1.165 216 G CA 0.330 45.452 45.100 0.036 0.000 0.977 216 G HN 0.718 nan 8.290 nan 0.000 0.546 217 T N 1.342 115.951 114.554 0.091 0.000 2.902 217 T HA 0.697 5.046 4.350 -0.001 0.000 0.283 217 T C 0.006 174.791 174.700 0.142 0.000 1.009 217 T CA -0.097 62.085 62.100 0.137 0.000 1.051 217 T CB 1.322 70.327 68.868 0.229 0.000 0.999 217 T HN 0.661 nan 8.240 nan 0.000 0.474 218 L N 2.414 123.702 121.223 0.109 0.000 2.466 218 L HA 0.456 4.796 4.340 -0.001 0.000 0.258 218 L C -2.445 174.468 176.870 0.071 0.000 0.973 218 L CA -2.381 52.514 54.840 0.092 0.000 0.826 218 L CB 1.913 44.014 42.059 0.069 0.000 1.372 218 L HN 0.426 nan 8.230 nan 0.000 0.409 219 P HA 0.087 nan 4.420 nan 0.000 0.264 219 P C 0.718 178.037 177.300 0.032 0.000 1.179 219 P CA -0.058 63.072 63.100 0.049 0.000 0.763 219 P CB 0.674 32.404 31.700 0.048 0.000 0.806 220 L N 1.346 122.582 121.223 0.021 0.000 1.994 220 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 220 L C 2.197 179.077 176.870 0.016 0.000 1.071 220 L CA 1.770 56.615 54.840 0.008 0.000 0.745 220 L CB -1.256 40.801 42.059 -0.004 0.000 0.892 220 L HN 0.433 nan 8.230 nan 0.000 0.431 221 T N -0.664 113.906 114.554 0.026 0.000 2.737 221 T HA -0.258 4.091 4.350 -0.001 0.000 0.269 221 T C 1.874 176.594 174.700 0.034 0.000 1.040 221 T CA 1.415 63.536 62.100 0.036 0.000 1.142 221 T CB -0.238 68.653 68.868 0.038 0.000 0.861 221 T HN 0.393 nan 8.240 nan 0.000 0.456 222 Q N -0.256 119.561 119.800 0.029 0.000 2.291 222 Q HA 0.034 4.373 4.340 -0.001 0.000 0.205 222 Q C 2.117 178.125 176.000 0.014 0.000 0.970 222 Q CA 0.692 56.511 55.803 0.026 0.000 0.876 222 Q CB -0.131 28.624 28.738 0.030 0.000 0.935 222 Q HN 0.354 nan 8.270 nan 0.000 0.455 223 L N -0.802 120.423 121.223 0.003 0.000 2.185 223 L HA -0.024 4.315 4.340 -0.001 0.000 0.198 223 L C 1.976 178.808 176.870 -0.064 0.000 1.079 223 L CA 1.067 55.892 54.840 -0.025 0.000 0.780 223 L CB -0.430 41.615 42.059 -0.023 0.000 0.955 223 L HN -0.113 nan 8.230 nan 0.000 0.462 224 V N 0.527 120.409 119.914 -0.053 0.000 2.546 224 V HA -0.304 3.815 4.120 -0.001 0.000 0.254 224 V C 2.195 178.270 176.094 -0.031 0.000 1.076 224 V CA 1.998 64.246 62.300 -0.085 0.000 1.087 224 V CB -0.926 30.915 31.823 0.029 0.000 0.674 224 V HN 0.595 nan 8.190 nan 0.000 0.470 225 D N 0.149 120.569 120.400 0.035 0.000 2.106 225 D HA -0.066 4.574 4.640 -0.001 0.000 0.203 225 D C 1.640 177.986 176.300 0.076 0.000 0.977 225 D CA 0.993 55.052 54.000 0.098 0.000 0.844 225 D CB -0.136 40.709 40.800 0.076 0.000 1.002 225 D HN 0.383 nan 8.370 nan 0.000 0.461 226 L N 0.438 121.676 121.223 0.026 0.000 2.693 226 L HA 0.105 4.444 4.340 -0.001 0.000 0.242 226 L C 1.708 178.568 176.870 -0.016 0.000 1.157 226 L CA -0.305 54.549 54.840 0.023 0.000 0.929 226 L CB -0.107 41.961 42.059 0.015 0.000 1.103 226 L HN 0.358 nan 8.230 nan 0.000 0.430 227 C N -0.868 118.367 119.300 -0.108 0.000 2.527 227 C HA 0.048 4.507 4.460 -0.001 0.000 0.280 227 C C 2.354 177.229 174.990 -0.192 0.000 1.353 227 C CA 0.057 58.924 59.018 -0.253 0.000 1.749 227 C CB -0.308 27.134 27.740 -0.498 0.000 2.088 227 C HN 0.504 nan 8.230 nan 0.000 0.508 228 F N 1.167 121.203 119.950 0.144 0.000 2.446 228 F HA 0.279 4.806 4.527 -0.001 0.000 0.292 228 F C 1.564 177.472 175.800 0.181 0.000 1.096 228 F CA 0.444 58.583 58.000 0.233 0.000 1.438 228 F CB -0.545 38.541 39.000 0.144 0.000 1.107 228 F HN -0.048 nan 8.300 nan 0.000 0.546 229 S N 0.243 116.106 115.700 0.273 0.000 2.438 229 S HA 0.587 5.056 4.470 -0.001 0.000 0.293 229 S C 0.569 175.245 174.600 0.127 0.000 1.141 229 S CA -0.044 58.256 58.200 0.166 0.000 1.080 229 S CB 0.683 63.957 63.200 0.123 0.000 0.978 229 S HN 0.647 nan 8.310 nan 0.000 0.479 230 G N 3.527 112.396 108.800 0.116 0.000 2.501 230 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.213 230 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.213 230 G C -1.314 173.661 174.900 0.126 0.000 1.158 230 G CA -0.971 44.185 45.100 0.093 0.000 1.079 230 G HN 0.498 nan 8.290 nan 0.000 0.586 231 K N 1.006 121.465 120.400 0.099 0.000 2.250 231 K HA 0.166 4.485 4.320 -0.001 0.000 0.277 231 K C 0.518 177.208 176.600 0.150 0.000 1.091 231 K CA -0.173 56.178 56.287 0.107 0.000 1.046 231 K CB -0.377 32.158 32.500 0.058 0.000 0.982 231 K HN 0.430 nan 8.250 nan 0.000 0.429 232 F N 2.145 122.118 119.950 0.039 0.000 2.816 232 F HA -0.080 4.446 4.527 -0.001 0.000 0.302 232 F C 0.673 176.510 175.800 0.062 0.000 1.178 232 F CA -0.062 57.966 58.000 0.047 0.000 1.421 232 F CB -0.233 38.802 39.000 0.059 0.000 1.114 232 F HN 0.248 nan 8.300 nan 0.000 0.573 233 T N -1.700 112.887 114.554 0.056 0.000 2.695 233 T HA -0.186 4.164 4.350 -0.001 0.000 0.264 233 T C 1.295 175.988 174.700 -0.011 0.000 0.993 233 T CA -0.042 62.076 62.100 0.029 0.000 1.248 233 T CB -0.720 68.170 68.868 0.038 0.000 0.946 233 T HN 0.562 nan 8.240 nan 0.000 0.526 234 Y N 2.372 122.547 120.300 -0.209 0.000 2.256 234 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 234 Y C 2.030 177.855 175.900 -0.125 0.000 1.155 234 Y CA 0.979 58.946 58.100 -0.222 0.000 1.203 234 Y CB 0.297 38.642 38.460 -0.191 0.000 0.980 234 Y HN 0.636 nan 8.280 nan 0.000 0.530 235 E N -0.100 120.091 120.200 -0.015 0.000 2.110 235 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 235 E C 1.955 178.528 176.600 -0.045 0.000 0.950 235 E CA 0.346 56.686 56.400 -0.099 0.000 0.840 235 E CB -0.604 29.032 29.700 -0.107 0.000 0.809 235 E HN 0.374 nan 8.360 nan 0.000 0.465 236 E N 1.648 121.838 120.200 -0.017 0.000 2.086 236 E HA -0.211 4.138 4.350 -0.001 0.000 0.200 236 E C 2.019 178.614 176.600 -0.008 0.000 1.012 236 E CA 1.080 57.475 56.400 -0.008 0.000 0.812 236 E CB -0.254 29.450 29.700 0.006 0.000 0.743 236 E HN 0.191 nan 8.360 nan 0.000 0.453 237 M N 0.262 119.858 119.600 -0.006 0.000 2.149 237 M HA -0.222 4.258 4.480 -0.001 0.000 0.261 237 M C 2.071 178.366 176.300 -0.009 0.000 1.064 237 M CA 1.860 57.154 55.300 -0.010 0.000 1.102 237 M CB -0.048 32.538 32.600 -0.023 0.000 1.369 237 M HN -0.130 nan 8.290 nan 0.000 0.408 238 K N 0.649 121.041 120.400 -0.012 0.000 2.360 238 K HA -0.155 4.165 4.320 -0.001 0.000 0.201 238 K C 1.764 178.350 176.600 -0.023 0.000 1.046 238 K CA 1.349 57.624 56.287 -0.020 0.000 0.945 238 K CB -0.152 32.320 32.500 -0.047 0.000 0.750 238 K HN 0.389 nan 8.250 nan 0.000 0.464 239 K N -0.643 119.745 120.400 -0.020 0.000 2.323 239 K HA 0.067 4.386 4.320 -0.001 0.000 0.197 239 K C 1.223 177.821 176.600 -0.003 0.000 1.043 239 K CA 0.051 56.328 56.287 -0.016 0.000 0.997 239 K CB 0.254 32.745 32.500 -0.015 0.000 0.807 239 K HN -0.074 nan 8.250 nan 0.000 0.497 240 R N 0.631 121.131 120.500 -0.000 0.000 2.316 240 R HA 0.066 4.406 4.340 -0.001 0.000 0.202 240 R C 1.637 177.945 176.300 0.014 0.000 1.029 240 R CA 0.549 56.654 56.100 0.008 0.000 1.018 240 R CB -0.100 30.202 30.300 0.004 0.000 0.888 240 R HN 0.356 nan 8.270 nan 0.000 0.471 241 I N -1.092 119.484 120.570 0.010 0.000 2.681 241 I HA -0.087 4.082 4.170 -0.001 0.000 0.247 241 I C 1.855 177.983 176.117 0.018 0.000 1.091 241 I CA 0.507 61.818 61.300 0.018 0.000 1.442 241 I CB -0.034 37.974 38.000 0.013 0.000 1.219 241 I HN -0.219 nan 8.210 nan 0.000 0.451 242 V N 0.666 120.581 119.914 0.002 0.000 2.685 242 V HA 0.091 4.211 4.120 -0.001 0.000 0.244 242 V C 2.348 178.438 176.094 -0.007 0.000 1.054 242 V CA 1.494 63.788 62.300 -0.009 0.000 1.076 242 V CB -0.720 31.080 31.823 -0.038 0.000 0.725 242 V HN 0.513 nan 8.190 nan 0.000 0.467 243 G N 0.126 108.922 108.800 -0.007 0.000 2.650 243 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.214 243 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.214 243 G C 0.448 175.361 174.900 0.021 0.000 1.136 243 G CA 0.703 45.803 45.100 -0.001 0.000 0.789 243 G HN 0.562 nan 8.290 nan 0.000 0.536 244 N N -2.193 116.525 118.700 0.031 0.000 3.020 244 N HA 0.533 5.272 4.740 -0.001 0.000 0.248 244 N C -0.495 175.056 175.510 0.068 0.000 1.480 244 N CA 0.565 53.644 53.050 0.050 0.000 0.874 244 N CB 1.237 39.749 38.487 0.041 0.000 1.433 244 N HN 0.617 nan 8.380 nan 0.000 0.530 245 G N -0.833 108.024 108.800 0.094 0.000 2.362 245 G HA2 0.541 4.500 3.960 -0.001 0.000 0.656 245 G HA3 0.541 4.500 3.960 -0.001 0.000 0.656 245 G C 0.077 175.083 174.900 0.176 0.000 1.376 245 G CA 0.158 45.334 45.100 0.127 0.000 0.971 245 G HN 1.805 nan 8.290 nan 0.000 0.636 246 G N -1.046 107.870 108.800 0.192 0.000 2.632 246 G HA2 0.015 3.974 3.960 -0.001 0.000 0.224 246 G HA3 0.015 3.974 3.960 -0.001 0.000 0.224 246 G C 1.262 176.267 174.900 0.176 0.000 1.341 246 G CA 0.320 45.521 45.100 0.169 0.000 0.880 246 G HN 1.711 nan 8.290 nan 0.000 0.566 247 L N -0.176 121.164 121.223 0.196 0.000 2.151 247 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 247 L C 3.075 180.072 176.870 0.213 0.000 1.084 247 L CA 2.053 57.002 54.840 0.182 0.000 0.764 247 L CB -0.937 41.251 42.059 0.216 0.000 0.891 247 L HN 0.586 nan 8.230 nan 0.000 0.435 248 V N 0.048 120.079 119.914 0.196 0.000 2.255 248 V HA -0.193 3.927 4.120 -0.001 0.000 0.243 248 V C 2.573 178.774 176.094 0.179 0.000 1.038 248 V CA 1.862 64.259 62.300 0.162 0.000 1.008 248 V CB -0.144 31.753 31.823 0.124 0.000 0.645 248 V HN 0.407 nan 8.190 nan 0.000 0.449 249 A N -1.822 121.118 122.820 0.200 0.000 2.125 249 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 249 A C 1.852 179.515 177.584 0.132 0.000 1.156 249 A CA 1.944 54.062 52.037 0.136 0.000 0.671 249 A CB -0.586 18.473 19.000 0.097 0.000 0.794 249 A HN 0.752 nan 8.150 nan 0.000 0.459 250 Y N -1.135 119.217 120.300 0.087 0.000 2.284 250 Y HA 0.238 4.788 4.550 -0.001 0.000 0.293 250 Y C 1.966 178.030 175.900 0.272 0.000 1.140 250 Y CA 0.976 59.186 58.100 0.184 0.000 1.153 250 Y CB -0.119 38.395 38.460 0.090 0.000 1.114 250 Y HN 0.116 nan 8.280 nan 0.000 0.521 251 L N -1.803 119.642 121.223 0.370 0.000 2.513 251 L HA 0.291 4.630 4.340 -0.001 0.000 0.222 251 L C 1.769 178.742 176.870 0.171 0.000 1.096 251 L CA 0.806 55.810 54.840 0.274 0.000 0.857 251 L CB -0.056 42.121 42.059 0.197 0.000 1.026 251 L HN 0.481 nan 8.230 nan 0.000 0.469 252 G N -0.034 108.857 108.800 0.151 0.000 2.241 252 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.244 252 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.244 252 G C 0.533 175.482 174.900 0.083 0.000 0.998 252 G CA 0.374 45.534 45.100 0.100 0.000 0.621 252 G HN 0.297 nan 8.290 nan 0.000 0.519 253 T N -0.206 114.399 114.554 0.085 0.000 2.779 253 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 253 T C 1.039 175.782 174.700 0.072 0.000 0.987 253 T CA 0.902 63.040 62.100 0.063 0.000 0.966 253 T CB 1.454 70.346 68.868 0.039 0.000 0.933 253 T HN 0.642 nan 8.240 nan 0.000 0.442 254 S N 3.564 119.305 115.700 0.068 0.000 2.701 254 S HA 0.086 4.555 4.470 -0.001 0.000 0.220 254 S C 0.370 175.009 174.600 0.064 0.000 0.954 254 S CA -0.334 57.913 58.200 0.078 0.000 0.936 254 S CB -0.273 62.972 63.200 0.075 0.000 0.777 254 S HN 0.794 nan 8.310 nan 0.000 0.518 255 D N 0.952 121.377 120.400 0.041 0.000 2.317 255 D HA 0.460 5.099 4.640 -0.001 0.000 0.234 255 D C 1.000 177.295 176.300 -0.008 0.000 1.112 255 D CA -0.001 54.012 54.000 0.021 0.000 0.840 255 D CB 1.732 42.536 40.800 0.006 0.000 1.078 255 D HN 0.223 nan 8.370 nan 0.000 0.486 256 A N 5.721 128.546 122.820 0.009 0.000 1.902 256 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 256 A C 2.043 179.544 177.584 -0.138 0.000 1.181 256 A CA 0.893 52.908 52.037 -0.037 0.000 0.623 256 A CB -0.080 18.980 19.000 0.100 0.000 0.818 256 A HN 0.541 nan 8.150 nan 0.000 0.443 257 R N -0.143 120.317 120.500 -0.066 0.000 2.091 257 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 257 R C 2.004 178.241 176.300 -0.104 0.000 1.136 257 R CA 1.708 57.764 56.100 -0.073 0.000 0.959 257 R CB -0.914 29.364 30.300 -0.037 0.000 0.856 257 R HN 0.700 nan 8.270 nan 0.000 0.437 258 E N 0.841 120.989 120.200 -0.086 0.000 2.110 258 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 258 E C 1.923 178.445 176.600 -0.131 0.000 0.988 258 E CA 1.110 57.462 56.400 -0.079 0.000 0.804 258 E CB -0.117 29.558 29.700 -0.042 0.000 0.745 258 E HN 0.074 nan 8.360 nan 0.000 0.458 259 V N -0.159 119.632 119.914 -0.206 0.000 2.358 259 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 259 V C 2.429 178.265 176.094 -0.430 0.000 1.047 259 V CA 1.564 63.674 62.300 -0.317 0.000 1.035 259 V CB -0.475 31.051 31.823 -0.495 0.000 0.658 259 V HN 0.192 nan 8.190 nan 0.000 0.452 260 V N -0.028 119.593 119.914 -0.489 0.000 2.407 260 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 260 V C 2.546 178.478 176.094 -0.269 0.000 1.055 260 V CA 2.341 64.346 62.300 -0.493 0.000 1.049 260 V CB -0.836 30.823 31.823 -0.273 0.000 0.662 260 V HN 0.480 nan 8.190 nan 0.000 0.455 261 R N 0.106 120.506 120.500 -0.167 0.000 2.070 261 R HA -0.163 4.176 4.340 -0.001 0.000 0.233 261 R C 2.633 178.886 176.300 -0.077 0.000 1.137 261 R CA 1.795 57.844 56.100 -0.085 0.000 0.945 261 R CB -0.201 30.063 30.300 -0.061 0.000 0.845 261 R HN 0.436 nan 8.270 nan 0.000 0.430 262 R N 0.116 120.561 120.500 -0.091 0.000 2.091 262 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 262 R C 2.398 178.661 176.300 -0.062 0.000 1.136 262 R CA 1.784 57.852 56.100 -0.053 0.000 0.959 262 R CB -0.482 29.797 30.300 -0.036 0.000 0.856 262 R HN 0.320 nan 8.270 nan 0.000 0.437 263 I N 1.167 121.647 120.570 -0.150 0.000 2.208 263 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 263 I C 2.231 178.313 176.117 -0.058 0.000 1.097 263 I CA 1.562 62.764 61.300 -0.163 0.000 1.363 263 I CB -0.285 37.434 38.000 -0.469 0.000 1.051 263 I HN 0.174 nan 8.210 nan 0.000 0.413 264 K N 0.470 120.841 120.400 -0.048 0.000 2.026 264 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 264 K C 2.186 178.815 176.600 0.049 0.000 1.048 264 K CA 1.446 57.768 56.287 0.059 0.000 0.929 264 K CB -0.218 32.318 32.500 0.060 0.000 0.713 264 K HN 0.376 nan 8.250 nan 0.000 0.439 265 Q N -1.069 118.744 119.800 0.021 0.000 2.096 265 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 265 Q C 1.362 177.384 176.000 0.038 0.000 0.982 265 Q CA 1.526 57.345 55.803 0.026 0.000 0.850 265 Q CB 0.100 28.847 28.738 0.016 0.000 0.901 265 Q HN 0.628 nan 8.270 nan 0.000 0.422 266 G N -0.087 108.738 108.800 0.040 0.000 3.288 266 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.219 266 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.219 266 G C -0.488 174.450 174.900 0.062 0.000 0.944 266 G CA -0.230 44.903 45.100 0.055 0.000 0.854 266 G HN 0.232 nan 8.290 nan 0.000 0.632 267 D N 1.201 121.633 120.400 0.054 0.000 2.433 267 D HA 0.109 4.748 4.640 -0.001 0.000 0.274 267 D C 1.371 177.732 176.300 0.103 0.000 1.344 267 D CA 0.257 54.305 54.000 0.081 0.000 0.989 267 D CB 0.935 41.777 40.800 0.070 0.000 1.116 267 D HN 0.340 nan 8.370 nan 0.000 0.533 268 E N 4.512 124.791 120.200 0.132 0.000 2.072 268 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 268 E C 1.686 178.392 176.600 0.176 0.000 0.982 268 E CA 0.829 57.312 56.400 0.138 0.000 0.803 268 E CB -0.244 29.537 29.700 0.135 0.000 0.755 268 E HN 0.720 nan 8.360 nan 0.000 0.453 269 W N 0.760 122.085 121.300 0.042 0.000 2.363 269 W HA -0.176 4.483 4.660 -0.001 0.000 0.296 269 W C 1.710 178.271 176.519 0.070 0.000 1.212 269 W CA 1.751 59.129 57.345 0.055 0.000 1.260 269 W CB -0.181 29.310 29.460 0.051 0.000 1.131 269 W HN 0.202 nan 8.180 nan 0.000 0.530 270 A N 0.811 123.693 122.820 0.104 0.000 1.898 270 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 270 A C 2.034 179.603 177.584 -0.025 0.000 1.181 270 A CA 1.889 53.926 52.037 -0.000 0.000 0.620 270 A CB -0.984 18.030 19.000 0.023 0.000 0.819 270 A HN 0.327 nan 8.150 nan 0.000 0.442 271 K N -0.301 120.109 120.400 0.017 0.000 2.147 271 K HA -0.179 4.141 4.320 -0.001 0.000 0.205 271 K C 2.253 178.879 176.600 0.043 0.000 1.049 271 K CA 1.417 57.762 56.287 0.097 0.000 0.936 271 K CB -0.162 32.413 32.500 0.126 0.000 0.722 271 K HN 0.481 nan 8.250 nan 0.000 0.446 272 R N 0.272 120.718 120.500 -0.090 0.000 2.064 272 R HA -0.105 4.235 4.340 -0.001 0.000 0.228 272 R C 2.078 178.241 176.300 -0.229 0.000 1.144 272 R CA 1.785 57.766 56.100 -0.200 0.000 0.932 272 R CB -0.395 29.725 30.300 -0.300 0.000 0.833 272 R HN 0.050 nan 8.270 nan 0.000 0.429 273 V N 0.537 120.241 119.914 -0.350 0.000 2.332 273 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 273 V C 2.134 178.243 176.094 0.025 0.000 1.055 273 V CA 1.936 64.065 62.300 -0.285 0.000 1.038 273 V CB -0.823 30.732 31.823 -0.447 0.000 0.651 273 V HN 0.417 nan 8.190 nan 0.000 0.450 274 Y N 1.140 121.408 120.300 -0.052 0.000 2.163 274 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 274 Y C 2.791 178.773 175.900 0.137 0.000 1.136 274 Y CA 2.125 60.270 58.100 0.074 0.000 1.147 274 Y CB -0.337 38.184 38.460 0.101 0.000 0.987 274 Y HN 0.079 nan 8.280 nan 0.000 0.509 275 R N 0.013 120.563 120.500 0.084 0.000 2.152 275 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 275 R C 2.132 178.289 176.300 -0.239 0.000 1.117 275 R CA 1.099 56.975 56.100 -0.372 0.000 0.981 275 R CB -0.373 29.470 30.300 -0.762 0.000 0.870 275 R HN 0.402 nan 8.270 nan 0.000 0.451 276 A N 0.479 123.235 122.820 -0.106 0.000 2.016 276 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 276 A C 2.077 179.674 177.584 0.020 0.000 1.162 276 A CA 1.041 53.087 52.037 0.015 0.000 0.662 276 A CB -0.360 18.689 19.000 0.082 0.000 0.812 276 A HN 0.473 nan 8.150 nan 0.000 0.450 277 M N -0.438 119.048 119.600 -0.191 0.000 2.200 277 M HA -0.046 4.433 4.480 -0.001 0.000 0.265 277 M C 2.203 178.277 176.300 -0.377 0.000 1.066 277 M CA 1.484 56.364 55.300 -0.700 0.000 1.127 277 M CB -0.168 32.008 32.600 -0.706 0.000 1.379 277 M HN 0.399 nan 8.290 nan 0.000 0.420 278 A N -0.478 122.222 122.820 -0.200 0.000 1.898 278 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 278 A C 1.926 179.521 177.584 0.018 0.000 1.181 278 A CA 1.429 53.431 52.037 -0.058 0.000 0.620 278 A CB -1.272 17.809 19.000 0.135 0.000 0.819 278 A HN 0.709 nan 8.150 nan 0.000 0.442 279 Y N 0.684 120.921 120.300 -0.105 0.000 2.081 279 Y HA -0.307 4.243 4.550 -0.001 0.000 0.280 279 Y C 2.551 178.464 175.900 0.021 0.000 1.163 279 Y CA 2.460 60.529 58.100 -0.052 0.000 1.135 279 Y CB -0.515 37.902 38.460 -0.071 0.000 0.970 279 Y HN 0.444 nan 8.280 nan 0.000 0.498 280 Q N -0.286 119.543 119.800 0.050 0.000 2.084 280 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 280 Q C 2.398 178.494 176.000 0.161 0.000 0.978 280 Q CA 1.952 57.826 55.803 0.117 0.000 0.844 280 Q CB -0.215 28.557 28.738 0.057 0.000 0.898 280 Q HN 0.568 nan 8.270 nan 0.000 0.426 281 I N 0.586 121.141 120.570 -0.026 0.000 2.208 281 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 281 I C 2.413 178.576 176.117 0.076 0.000 1.097 281 I CA 0.990 62.287 61.300 -0.005 0.000 1.363 281 I CB -0.424 37.526 38.000 -0.083 0.000 1.051 281 I HN 0.176 nan 8.210 nan 0.000 0.413 282 A N 0.936 123.771 122.820 0.026 0.000 1.877 282 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 282 A C 2.299 179.885 177.584 0.003 0.000 1.186 282 A CA 1.680 53.726 52.037 0.015 0.000 0.620 282 A CB -0.485 18.514 19.000 -0.002 0.000 0.822 282 A HN 0.314 nan 8.150 nan 0.000 0.443 283 K N -1.369 118.996 120.400 -0.058 0.000 2.152 283 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 283 K C 1.847 178.386 176.600 -0.101 0.000 1.048 283 K CA 1.422 57.629 56.287 -0.133 0.000 0.933 283 K CB -0.191 32.156 32.500 -0.255 0.000 0.721 283 K HN 0.739 nan 8.250 nan 0.000 0.447 284 W N 0.712 121.958 121.300 -0.090 0.000 2.584 284 W HA 0.040 4.699 4.660 -0.001 0.000 0.264 284 W C 1.656 178.149 176.519 -0.045 0.000 1.264 284 W CA 0.628 57.940 57.345 -0.054 0.000 1.306 284 W CB 0.024 29.458 29.460 -0.044 0.000 1.110 284 W HN 0.053 nan 8.180 nan 0.000 0.606 285 I N -0.277 120.372 120.570 0.132 0.000 2.286 285 I HA -0.144 4.026 4.170 -0.001 0.000 0.245 285 I C 2.653 178.763 176.117 -0.012 0.000 1.104 285 I CA 1.522 62.852 61.300 0.049 0.000 1.397 285 I CB -1.043 36.967 38.000 0.015 0.000 1.072 285 I HN -0.141 nan 8.210 nan 0.000 0.417 286 G N 0.629 109.415 108.800 -0.024 0.000 2.443 286 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.219 286 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.219 286 G C 1.702 176.570 174.900 -0.053 0.000 1.131 286 G CA 0.517 45.600 45.100 -0.030 0.000 0.775 286 G HN 0.281 nan 8.290 nan 0.000 0.547 287 K N -0.481 119.861 120.400 -0.097 0.000 2.026 287 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 287 K C 2.476 179.036 176.600 -0.067 0.000 1.048 287 K CA 1.111 57.313 56.287 -0.140 0.000 0.929 287 K CB -0.143 32.182 32.500 -0.292 0.000 0.713 287 K HN 0.115 nan 8.250 nan 0.000 0.439 288 M N 0.268 119.855 119.600 -0.022 0.000 2.296 288 M HA -0.034 4.445 4.480 -0.001 0.000 0.265 288 M C 2.227 178.518 176.300 -0.016 0.000 1.064 288 M CA 1.126 56.427 55.300 0.002 0.000 1.109 288 M CB -0.875 31.748 32.600 0.038 0.000 1.396 288 M HN 0.245 nan 8.290 nan 0.000 0.430 289 A N 0.250 123.048 122.820 -0.036 0.000 1.933 289 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 289 A C 2.418 179.980 177.584 -0.036 0.000 1.175 289 A CA 1.911 53.915 52.037 -0.054 0.000 0.628 289 A CB -0.756 18.184 19.000 -0.100 0.000 0.814 289 A HN 0.459 nan 8.150 nan 0.000 0.444 290 A N -0.554 122.249 122.820 -0.030 0.000 1.969 290 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 290 A C 2.165 179.734 177.584 -0.024 0.000 1.169 290 A CA 1.610 53.633 52.037 -0.024 0.000 0.635 290 A CB -0.799 18.182 19.000 -0.031 0.000 0.810 290 A HN 0.379 nan 8.150 nan 0.000 0.445 291 V N -0.029 119.870 119.914 -0.024 0.000 2.407 291 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 291 V C 2.152 178.237 176.094 -0.016 0.000 1.055 291 V CA 1.741 64.029 62.300 -0.019 0.000 1.049 291 V CB -0.637 31.179 31.823 -0.012 0.000 0.662 291 V HN 0.570 nan 8.190 nan 0.000 0.455 292 L N -0.608 120.606 121.223 -0.015 0.000 2.612 292 L HA 0.144 4.483 4.340 -0.001 0.000 0.230 292 L C 1.022 177.880 176.870 -0.020 0.000 1.140 292 L CA 0.193 55.025 54.840 -0.015 0.000 0.896 292 L CB -0.478 41.573 42.059 -0.013 0.000 1.065 292 L HN 0.341 nan 8.230 nan 0.000 0.447 293 K N 0.069 120.457 120.400 -0.019 0.000 3.069 293 K HA -0.263 4.057 4.320 -0.001 0.000 0.267 293 K C 1.125 177.715 176.600 -0.018 0.000 1.082 293 K CA 0.274 56.551 56.287 -0.017 0.000 0.782 293 K CB -1.943 30.548 32.500 -0.016 0.000 1.230 293 K HN 0.600 nan 8.250 nan 0.000 0.488 294 G N 0.159 108.943 108.800 -0.026 0.000 2.253 294 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 294 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 294 G C -0.075 174.796 174.900 -0.048 0.000 0.998 294 G CA 0.334 45.413 45.100 -0.035 0.000 0.621 294 G HN 0.371 nan 8.290 nan 0.000 0.524 295 E N 1.104 121.281 120.200 -0.039 0.000 1.896 295 E HA 0.342 4.692 4.350 -0.001 0.000 0.276 295 E C -0.074 176.497 176.600 -0.048 0.000 1.171 295 E CA 0.360 56.735 56.400 -0.041 0.000 1.118 295 E CB 0.369 30.052 29.700 -0.028 0.000 1.077 295 E HN 0.337 nan 8.360 nan 0.000 0.452 296 V N 2.730 122.599 119.914 -0.075 0.000 2.483 296 V HA 0.083 4.202 4.120 -0.001 0.000 0.297 296 V C 0.932 176.939 176.094 -0.144 0.000 1.027 296 V CA -0.743 61.507 62.300 -0.085 0.000 0.855 296 V CB 2.026 33.790 31.823 -0.098 0.000 0.995 296 V HN 0.318 nan 8.190 nan 0.000 0.424 297 D N 3.039 123.367 120.400 -0.120 0.000 2.091 297 D HA 0.070 4.710 4.640 -0.001 0.000 0.199 297 D C -0.050 175.857 176.300 -0.656 0.000 0.980 297 D CA 1.944 55.775 54.000 -0.283 0.000 0.831 297 D CB 0.322 41.140 40.800 0.030 0.000 0.987 297 D HN 0.424 nan 8.370 nan 0.000 0.460 298 F N -0.879 119.054 119.950 -0.028 0.000 2.662 298 F HA 0.444 4.970 4.527 -0.001 0.000 0.312 298 F C -0.459 175.311 175.800 -0.051 0.000 1.113 298 F CA -0.901 57.081 58.000 -0.029 0.000 0.951 298 F CB 1.803 40.799 39.000 -0.006 0.000 1.344 298 F HN -0.357 nan 8.300 nan 0.000 0.462 299 I N 2.773 123.436 120.570 0.155 0.000 2.355 299 I HA 0.422 4.591 4.170 -0.001 0.000 0.288 299 I C -1.136 175.025 176.117 0.074 0.000 0.999 299 I CA -0.833 60.499 61.300 0.054 0.000 1.163 299 I CB 1.498 39.497 38.000 -0.002 0.000 1.316 299 I HN 0.175 nan 8.210 nan 0.000 0.454 300 V N 7.688 127.613 119.914 0.018 0.000 2.370 300 V HA 0.364 4.483 4.120 -0.001 0.000 0.279 300 V C 0.095 176.187 176.094 -0.004 0.000 1.029 300 V CA -0.516 61.785 62.300 0.000 0.000 0.870 300 V CB 1.586 33.328 31.823 -0.134 0.000 0.984 300 V HN 0.480 nan 8.190 nan 0.000 0.451 301 L N 5.076 126.321 121.223 0.036 0.000 2.262 301 L HA 0.572 4.912 4.340 -0.001 0.000 0.288 301 L C 0.302 177.168 176.870 -0.008 0.000 1.035 301 L CA 0.262 55.101 54.840 -0.000 0.000 0.820 301 L CB 1.459 43.518 42.059 -0.000 0.000 1.204 301 L HN 0.743 nan 8.230 nan 0.000 0.424 302 T N 1.649 116.161 114.554 -0.070 0.000 2.773 302 T HA 0.894 5.244 4.350 -0.001 0.000 0.278 302 T C -0.117 174.398 174.700 -0.308 0.000 1.011 302 T CA 0.316 62.350 62.100 -0.109 0.000 1.014 302 T CB 1.837 70.675 68.868 -0.050 0.000 1.293 302 T HN 0.928 nan 8.240 nan 0.000 0.554 303 G N -0.532 108.026 108.800 -0.403 0.000 2.655 303 G HA2 0.161 4.121 3.960 -0.001 0.000 0.680 303 G HA3 0.161 4.121 3.960 -0.001 0.000 0.680 303 G C 0.796 175.475 174.900 -0.368 0.000 1.302 303 G CA 0.018 44.687 45.100 -0.719 0.000 0.872 303 G HN 1.312 nan 8.290 nan 0.000 0.540 304 G N -0.675 107.981 108.800 -0.240 0.000 2.421 304 G HA2 0.009 3.968 3.960 -0.001 0.000 0.216 304 G HA3 0.009 3.968 3.960 -0.001 0.000 0.216 304 G C 1.960 176.860 174.900 0.001 0.000 1.171 304 G CA 1.417 46.503 45.100 -0.023 0.000 0.775 304 G HN 0.954 nan 8.290 nan 0.000 0.543 305 L N 0.900 122.086 121.223 -0.061 0.000 2.265 305 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 305 L C 3.255 180.102 176.870 -0.040 0.000 1.117 305 L CA 0.571 55.405 54.840 -0.010 0.000 0.782 305 L CB -0.350 41.690 42.059 -0.032 0.000 0.914 305 L HN 0.304 nan 8.230 nan 0.000 0.441 306 A N -0.813 121.917 122.820 -0.151 0.000 2.131 306 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 306 A C 1.990 179.484 177.584 -0.149 0.000 1.158 306 A CA 1.304 53.240 52.037 -0.168 0.000 0.665 306 A CB -0.659 18.203 19.000 -0.231 0.000 0.795 306 A HN 0.439 nan 8.150 nan 0.000 0.460 307 H N -0.350 118.709 119.070 -0.019 0.000 2.363 307 H HA -0.000 4.555 4.556 -0.001 0.000 0.301 307 H C 0.693 176.021 175.328 0.000 0.000 1.074 307 H CA 0.981 57.022 56.048 -0.012 0.000 1.354 307 H CB -0.128 29.629 29.762 -0.008 0.000 1.397 307 H HN 0.423 nan 8.280 nan 0.000 0.516 308 E N 2.296 122.583 120.200 0.145 0.000 2.037 308 E HA -0.057 4.292 4.350 -0.001 0.000 0.253 308 E C -0.004 176.636 176.600 0.067 0.000 1.265 308 E CA 0.197 56.670 56.400 0.121 0.000 0.972 308 E CB -0.110 29.699 29.700 0.181 0.000 1.054 308 E HN 0.404 nan 8.360 nan 0.000 0.432 309 K N 2.396 122.815 120.400 0.032 0.000 2.410 309 K HA 0.099 4.418 4.320 -0.001 0.000 0.200 309 K C 1.040 177.582 176.600 -0.097 0.000 1.023 309 K CA 0.040 56.310 56.287 -0.028 0.000 1.149 309 K CB 0.643 33.128 32.500 -0.025 0.000 0.859 309 K HN 0.329 nan 8.250 nan 0.000 0.514 310 E N -0.549 119.595 120.200 -0.094 0.000 2.162 310 E HA 0.047 4.396 4.350 -0.001 0.000 0.193 310 E C 0.591 176.771 176.600 -0.700 0.000 0.953 310 E CA 0.845 57.057 56.400 -0.313 0.000 0.849 310 E CB 0.235 29.829 29.700 -0.176 0.000 0.810 310 E HN 0.173 nan 8.360 nan 0.000 0.470 311 F N -0.536 119.164 119.950 -0.417 0.000 2.362 311 F HA 0.105 4.631 4.527 -0.001 0.000 0.264 311 F C 1.752 177.044 175.800 -0.847 0.000 0.905 311 F CA -0.443 56.962 58.000 -0.991 0.000 1.142 311 F CB -0.798 37.553 39.000 -1.082 0.000 1.250 311 F HN -0.129 nan 8.300 nan 0.000 0.771 312 L N 0.952 122.100 121.223 -0.125 0.000 1.957 312 L HA -0.235 4.104 4.340 -0.001 0.000 0.228 312 L C 2.276 179.149 176.870 0.005 0.000 1.086 312 L CA 1.938 56.757 54.840 -0.035 0.000 0.796 312 L CB -1.051 40.989 42.059 -0.032 0.000 0.900 312 L HN 0.066 nan 8.230 nan 0.000 0.439 313 V N -0.067 119.834 119.914 -0.022 0.000 2.282 313 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 313 V C -0.032 176.063 176.094 0.002 0.000 1.057 313 V CA 2.560 64.853 62.300 -0.011 0.000 1.032 313 V CB -1.928 29.879 31.823 -0.026 0.000 0.645 313 V HN 0.402 nan 8.190 nan 0.000 0.447 314 P HA -0.128 nan 4.420 nan 0.000 0.215 314 P C 1.472 178.848 177.300 0.126 0.000 1.157 314 P CA 1.441 64.522 63.100 -0.032 0.000 0.863 314 P CB -0.141 31.457 31.700 -0.171 0.000 0.787 315 W N -0.282 121.038 121.300 0.034 0.000 2.335 315 W HA -0.091 4.568 4.660 -0.001 0.000 0.311 315 W C 2.241 178.782 176.519 0.037 0.000 1.213 315 W CA 0.734 58.106 57.345 0.045 0.000 1.274 315 W CB -1.578 27.915 29.460 0.055 0.000 1.148 315 W HN -0.051 nan 8.180 nan 0.000 0.498 316 I N -0.132 120.592 120.570 0.257 0.000 2.142 316 I HA -0.320 3.849 4.170 -0.001 0.000 0.240 316 I C 2.260 178.446 176.117 0.114 0.000 1.078 316 I CA 1.909 63.294 61.300 0.142 0.000 1.343 316 I CB -1.302 36.745 38.000 0.078 0.000 1.046 316 I HN -0.130 nan 8.210 nan 0.000 0.405 317 T N 0.930 115.542 114.554 0.096 0.000 2.699 317 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 317 T C 1.782 176.540 174.700 0.098 0.000 1.036 317 T CA 1.480 63.626 62.100 0.076 0.000 1.147 317 T CB -0.280 68.622 68.868 0.056 0.000 0.862 317 T HN 0.338 nan 8.240 nan 0.000 0.446 318 K N 0.460 120.935 120.400 0.126 0.000 2.362 318 K HA 0.012 4.331 4.320 -0.001 0.000 0.200 318 K C 2.294 178.983 176.600 0.147 0.000 1.046 318 K CA 0.793 57.159 56.287 0.132 0.000 0.952 318 K CB 0.004 32.595 32.500 0.151 0.000 0.753 318 K HN 0.333 nan 8.250 nan 0.000 0.466 319 R N -0.124 120.470 120.500 0.156 0.000 2.282 319 R HA 0.029 4.368 4.340 -0.001 0.000 0.195 319 R C 1.840 178.306 176.300 0.276 0.000 0.909 319 R CA 0.586 56.796 56.100 0.184 0.000 1.039 319 R CB 0.484 30.867 30.300 0.138 0.000 1.015 319 R HN 0.091 nan 8.270 nan 0.000 0.513 320 V N -2.229 117.780 119.914 0.159 0.000 3.604 320 V HA 0.106 4.225 4.120 -0.001 0.000 0.277 320 V C 1.775 177.779 176.094 -0.150 0.000 1.399 320 V CA 0.514 62.809 62.300 -0.008 0.000 1.034 320 V CB 0.787 32.573 31.823 -0.062 0.000 0.824 320 V HN 0.155 nan 8.190 nan 0.000 0.439 321 S N 1.942 117.650 115.700 0.014 0.000 2.528 321 S HA -0.177 4.292 4.470 -0.001 0.000 0.244 321 S C 1.617 176.213 174.600 -0.006 0.000 0.982 321 S CA 1.535 59.732 58.200 -0.005 0.000 0.953 321 S CB -1.251 61.980 63.200 0.052 0.000 0.754 321 S HN 0.964 nan 8.310 nan 0.000 0.529 322 F N 0.475 120.423 119.950 -0.002 0.000 2.558 322 F HA 0.390 4.917 4.527 -0.001 0.000 0.298 322 F C 1.529 177.316 175.800 -0.021 0.000 1.119 322 F CA -0.285 57.709 58.000 -0.011 0.000 1.451 322 F CB -0.479 38.515 39.000 -0.010 0.000 1.091 322 F HN 0.166 nan 8.300 nan 0.000 0.563 323 I N 0.680 120.745 120.570 -0.841 0.000 2.400 323 I HA 0.245 4.414 4.170 -0.001 0.000 0.248 323 I C 1.144 177.086 176.117 -0.292 0.000 1.109 323 I CA 0.706 61.623 61.300 -0.639 0.000 1.425 323 I CB -0.376 37.197 38.000 -0.712 0.000 1.094 323 I HN 0.279 nan 8.210 nan 0.000 0.425 324 A N -0.045 122.630 122.820 -0.242 0.000 2.549 324 A HA 0.486 4.805 4.320 -0.001 0.000 0.291 324 A C -2.725 174.786 177.584 -0.122 0.000 1.034 324 A CA -0.867 51.056 52.037 -0.190 0.000 0.655 324 A CB 0.198 19.068 19.000 -0.217 0.000 1.299 324 A HN -0.152 nan 8.150 nan 0.000 0.427 325 P HA 0.312 nan 4.420 nan 0.000 0.267 325 P C -0.438 176.937 177.300 0.126 0.000 1.200 325 P CA 0.226 63.342 63.100 0.027 0.000 0.772 325 P CB 0.638 32.379 31.700 0.069 0.000 0.855 326 V N 4.522 124.502 119.914 0.111 0.000 2.394 326 V HA 0.261 4.380 4.120 -0.001 0.000 0.282 326 V C 0.645 176.822 176.094 0.137 0.000 1.031 326 V CA -0.487 61.881 62.300 0.114 0.000 0.881 326 V CB 0.838 32.698 31.823 0.061 0.000 0.982 326 V HN 0.367 nan 8.190 nan 0.000 0.451 327 L N 5.331 126.656 121.223 0.170 0.000 2.317 327 L HA 0.657 4.997 4.340 -0.001 0.000 0.281 327 L C -0.625 176.364 176.870 0.199 0.000 1.024 327 L CA -0.808 54.141 54.840 0.182 0.000 0.810 327 L CB 2.009 44.235 42.059 0.279 0.000 1.240 327 L HN 0.347 nan 8.230 nan 0.000 0.427 328 V N 2.875 122.841 119.914 0.086 0.000 2.378 328 V HA 0.353 4.472 4.120 -0.001 0.000 0.288 328 V C -0.767 175.297 176.094 -0.050 0.000 1.016 328 V CA -0.279 62.054 62.300 0.055 0.000 0.840 328 V CB 1.317 33.119 31.823 -0.036 0.000 0.994 328 V HN 0.429 nan 8.190 nan 0.000 0.431 329 F N 5.360 125.248 119.950 -0.103 0.000 2.449 329 F HA 0.472 4.999 4.527 -0.001 0.000 0.344 329 F C -2.164 173.536 175.800 -0.167 0.000 1.180 329 F CA -2.669 55.266 58.000 -0.108 0.000 1.209 329 F CB 0.901 39.847 39.000 -0.090 0.000 1.440 329 F HN 0.350 nan 8.300 nan 0.000 0.526 330 P HA 0.139 nan 4.420 nan 0.000 0.267 330 P C 0.699 177.761 177.300 -0.397 0.000 1.195 330 P CA 0.995 63.833 63.100 -0.437 0.000 0.773 330 P CB 0.583 31.991 31.700 -0.488 0.000 0.837 331 G N 0.652 109.082 108.800 -0.618 0.000 2.697 331 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.240 331 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.240 331 G C -0.569 174.314 174.900 -0.028 0.000 1.346 331 G CA -0.034 44.999 45.100 -0.111 0.000 0.887 331 G HN 0.871 nan 8.290 nan 0.000 0.569 332 S N -0.830 114.911 115.700 0.067 0.000 2.481 332 S HA 0.440 4.910 4.470 -0.001 0.000 0.262 332 S C -0.899 173.760 174.600 0.097 0.000 1.061 332 S CA 0.207 58.468 58.200 0.101 0.000 1.039 332 S CB 0.722 64.044 63.200 0.204 0.000 1.170 332 S HN 1.390 nan 8.310 nan 0.000 0.437 333 N N 3.313 122.062 118.700 0.082 0.000 2.439 333 N HA 0.350 5.089 4.740 -0.001 0.000 0.249 333 N C 1.046 176.588 175.510 0.054 0.000 1.003 333 N CA -0.492 52.605 53.050 0.078 0.000 0.942 333 N CB 0.977 39.520 38.487 0.093 0.000 1.115 333 N HN 0.565 nan 8.380 nan 0.000 0.505 334 E N 2.598 122.824 120.200 0.043 0.000 2.076 334 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 334 E C 0.970 177.567 176.600 -0.005 0.000 0.979 334 E CA 0.857 57.261 56.400 0.007 0.000 0.807 334 E CB -0.004 29.695 29.700 -0.002 0.000 0.761 334 E HN 0.675 nan 8.360 nan 0.000 0.454 335 E N 2.033 122.260 120.200 0.045 0.000 2.048 335 E HA -0.213 4.136 4.350 -0.001 0.000 0.202 335 E C 1.979 178.532 176.600 -0.079 0.000 1.021 335 E CA 1.149 57.596 56.400 0.079 0.000 0.825 335 E CB -0.542 29.319 29.700 0.269 0.000 0.756 335 E HN 0.246 nan 8.360 nan 0.000 0.454 336 K N 0.638 121.071 120.400 0.056 0.000 2.034 336 K HA -0.173 4.146 4.320 -0.001 0.000 0.214 336 K C 2.267 178.737 176.600 -0.218 0.000 1.051 336 K CA 1.618 57.866 56.287 -0.064 0.000 0.931 336 K CB -0.354 32.208 32.500 0.103 0.000 0.715 336 K HN 0.171 nan 8.250 nan 0.000 0.446 337 A N 1.466 124.217 122.820 -0.115 0.000 1.884 337 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 337 A C 2.180 179.666 177.584 -0.164 0.000 1.197 337 A CA 1.708 53.673 52.037 -0.119 0.000 0.637 337 A CB -0.874 18.078 19.000 -0.080 0.000 0.827 337 A HN 0.222 nan 8.150 nan 0.000 0.450 338 L N -1.097 120.022 121.223 -0.173 0.000 1.994 338 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 338 L C 3.181 179.905 176.870 -0.243 0.000 1.071 338 L CA 1.182 55.921 54.840 -0.167 0.000 0.745 338 L CB -0.772 41.215 42.059 -0.120 0.000 0.892 338 L HN 0.467 nan 8.230 nan 0.000 0.431 339 A N 0.442 123.002 122.820 -0.433 0.000 1.859 339 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 339 A C 2.245 179.605 177.584 -0.373 0.000 1.198 339 A CA 1.844 53.545 52.037 -0.559 0.000 0.629 339 A CB -0.977 17.122 19.000 -1.502 0.000 0.830 339 A HN 0.376 nan 8.150 nan 0.000 0.446 340 L N -0.453 120.557 121.223 -0.355 0.000 2.083 340 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 340 L C 2.875 179.639 176.870 -0.176 0.000 1.083 340 L CA 1.482 56.203 54.840 -0.200 0.000 0.752 340 L CB -0.626 41.349 42.059 -0.139 0.000 0.899 340 L HN 0.356 nan 8.230 nan 0.000 0.433 341 S N 0.137 115.728 115.700 -0.182 0.000 2.359 341 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 341 S C 2.230 176.691 174.600 -0.232 0.000 1.035 341 S CA 1.350 59.446 58.200 -0.173 0.000 1.018 341 S CB -0.339 62.774 63.200 -0.146 0.000 0.876 341 S HN 0.512 nan 8.310 nan 0.000 0.448 342 A N 1.446 124.116 122.820 -0.250 0.000 1.877 342 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 342 A C 2.125 179.509 177.584 -0.334 0.000 1.186 342 A CA 1.469 53.304 52.037 -0.337 0.000 0.620 342 A CB -0.821 18.062 19.000 -0.195 0.000 0.822 342 A HN 0.413 nan 8.150 nan 0.000 0.443 343 L N 0.032 121.105 121.223 -0.251 0.000 2.081 343 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 343 L C 2.395 179.097 176.870 -0.279 0.000 1.080 343 L CA 2.476 57.163 54.840 -0.255 0.000 0.754 343 L CB -0.630 41.353 42.059 -0.128 0.000 0.893 343 L HN 0.476 nan 8.230 nan 0.000 0.433 344 R N -1.259 119.108 120.500 -0.220 0.000 2.096 344 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 344 R C 2.022 178.190 176.300 -0.219 0.000 1.127 344 R CA 1.633 57.624 56.100 -0.181 0.000 0.968 344 R CB -0.150 30.064 30.300 -0.144 0.000 0.861 344 R HN 0.384 nan 8.270 nan 0.000 0.440 345 V N 1.045 120.781 119.914 -0.298 0.000 2.453 345 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 345 V C 2.159 178.076 176.094 -0.295 0.000 1.048 345 V CA 1.333 63.444 62.300 -0.314 0.000 1.049 345 V CB -0.248 31.267 31.823 -0.514 0.000 0.672 345 V HN 0.338 nan 8.190 nan 0.000 0.457 346 L N -0.491 120.482 121.223 -0.417 0.000 2.362 346 L HA -0.058 4.281 4.340 -0.001 0.000 0.219 346 L C 2.347 178.924 176.870 -0.488 0.000 1.134 346 L CA 1.184 55.691 54.840 -0.554 0.000 0.807 346 L CB -0.407 40.982 42.059 -1.116 0.000 0.927 346 L HN 0.252 nan 8.230 nan 0.000 0.447 347 R N -0.504 119.801 120.500 -0.326 0.000 2.362 347 R HA 0.164 4.504 4.340 -0.001 0.000 0.227 347 R C 1.398 177.663 176.300 -0.057 0.000 0.905 347 R CA 0.546 56.574 56.100 -0.121 0.000 1.067 347 R CB 0.518 30.771 30.300 -0.078 0.000 1.078 347 R HN 0.349 nan 8.270 nan 0.000 0.516 348 G N 1.452 110.202 108.800 -0.084 0.000 2.184 348 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.264 348 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.264 348 G C 0.660 175.532 174.900 -0.048 0.000 0.975 348 G CA 0.614 45.685 45.100 -0.049 0.000 0.642 348 G HN 0.456 nan 8.290 nan 0.000 0.536 349 E N 0.090 120.253 120.200 -0.061 0.000 2.268 349 E HA 0.066 4.415 4.350 -0.001 0.000 0.195 349 E C 1.008 177.574 176.600 -0.056 0.000 0.995 349 E CA 1.087 57.458 56.400 -0.049 0.000 0.836 349 E CB 0.265 29.934 29.700 -0.051 0.000 0.763 349 E HN 0.717 nan 8.360 nan 0.000 0.491 350 E N 0.236 120.388 120.200 -0.080 0.000 2.383 350 E HA 0.184 4.534 4.350 -0.001 0.000 0.275 350 E C -1.278 175.267 176.600 -0.091 0.000 0.918 350 E CA -0.860 55.490 56.400 -0.083 0.000 0.764 350 E CB 1.239 30.877 29.700 -0.103 0.000 1.252 350 E HN -0.254 nan 8.360 nan 0.000 0.449 351 K N 2.914 123.267 120.400 -0.078 0.000 2.185 351 K HA 0.450 4.769 4.320 -0.001 0.000 0.269 351 K C -2.471 174.073 176.600 -0.093 0.000 0.987 351 K CA -2.181 54.064 56.287 -0.070 0.000 0.865 351 K CB 1.080 33.552 32.500 -0.047 0.000 1.090 351 K HN 0.380 nan 8.250 nan 0.000 0.450 352 P HA 0.063 nan 4.420 nan 0.000 0.270 352 P C -0.479 176.747 177.300 -0.122 0.000 1.227 352 P CA -0.026 63.041 63.100 -0.055 0.000 0.788 352 P CB 0.546 32.298 31.700 0.087 0.000 0.926 353 K N 1.745 122.009 120.400 -0.226 0.000 2.270 353 K HA 0.288 4.608 4.320 -0.001 0.000 0.255 353 K C -0.404 176.114 176.600 -0.136 0.000 0.936 353 K CA -0.598 55.444 56.287 -0.409 0.000 0.809 353 K CB 1.455 33.187 32.500 -1.279 0.000 1.131 353 K HN 0.322 nan 8.250 nan 0.000 0.427 354 N N 3.292 121.989 118.700 -0.006 0.000 2.469 354 N HA -0.024 4.716 4.740 -0.001 0.000 0.239 354 N C 0.779 176.450 175.510 0.268 0.000 1.053 354 N CA 0.064 53.194 53.050 0.132 0.000 0.937 354 N CB 0.201 38.730 38.487 0.070 0.000 1.163 354 N HN 0.541 nan 8.380 nan 0.000 0.509 355 Y N 4.212 124.711 120.300 0.330 0.000 2.069 355 Y HA -0.325 4.224 4.550 -0.001 0.000 0.278 355 Y C 2.038 178.009 175.900 0.118 0.000 1.175 355 Y CA 2.222 60.484 58.100 0.271 0.000 1.134 355 Y CB -0.446 38.063 38.460 0.081 0.000 0.965 355 Y HN 0.522 nan 8.280 nan 0.000 0.498 356 S N 0.346 116.012 115.700 -0.057 0.000 2.369 356 S HA -0.302 4.168 4.470 -0.001 0.000 0.225 356 S C 1.836 176.346 174.600 -0.150 0.000 1.043 356 S CA 1.965 60.068 58.200 -0.162 0.000 1.074 356 S CB -0.500 62.691 63.200 -0.015 0.000 0.962 356 S HN 0.639 nan 8.310 nan 0.000 0.433 357 E N 0.380 120.554 120.200 -0.044 0.000 2.047 357 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 357 E C 2.281 178.879 176.600 -0.003 0.000 0.987 357 E CA 1.005 57.395 56.400 -0.016 0.000 0.799 357 E CB -0.173 29.535 29.700 0.013 0.000 0.752 357 E HN 0.324 nan 8.360 nan 0.000 0.449 358 E N 0.882 121.104 120.200 0.036 0.000 2.085 358 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 358 E C 2.118 178.759 176.600 0.069 0.000 0.994 358 E CA 1.699 58.166 56.400 0.113 0.000 0.801 358 E CB -0.149 29.723 29.700 0.286 0.000 0.743 358 E HN 0.215 nan 8.360 nan 0.000 0.453 359 S N -0.259 115.347 115.700 -0.156 0.000 2.399 359 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 359 S C 1.994 176.569 174.600 -0.041 0.000 1.022 359 S CA 0.917 58.971 58.200 -0.244 0.000 0.983 359 S CB -0.240 62.494 63.200 -0.777 0.000 0.803 359 S HN 0.196 nan 8.310 nan 0.000 0.480 360 R N 1.139 121.609 120.500 -0.050 0.000 2.062 360 R HA 0.196 4.535 4.340 -0.001 0.000 0.226 360 R C 2.717 179.062 176.300 0.075 0.000 1.125 360 R CA 1.082 57.189 56.100 0.012 0.000 0.966 360 R CB -0.267 30.021 30.300 -0.020 0.000 0.861 360 R HN 0.410 nan 8.270 nan 0.000 0.433 361 R N -0.591 119.956 120.500 0.078 0.000 2.249 361 R HA -0.188 4.151 4.340 -0.001 0.000 0.230 361 R C 1.639 178.014 176.300 0.125 0.000 1.121 361 R CA 1.332 57.481 56.100 0.082 0.000 0.997 361 R CB -0.137 30.209 30.300 0.077 0.000 0.867 361 R HN 0.399 nan 8.270 nan 0.000 0.465 362 W N 0.897 122.198 121.300 0.002 0.000 2.601 362 W HA 0.061 4.720 4.660 -0.001 0.000 0.292 362 W C 1.611 178.150 176.519 0.033 0.000 1.153 362 W CA 0.326 57.686 57.345 0.026 0.000 1.448 362 W CB 0.270 29.742 29.460 0.019 0.000 1.113 362 W HN -0.256 nan 8.180 nan 0.000 0.548 363 R N 1.225 122.039 120.500 0.523 0.000 2.386 363 R HA -0.060 4.279 4.340 -0.001 0.000 0.216 363 R C 1.079 177.468 176.300 0.148 0.000 1.119 363 R CA 1.218 57.546 56.100 0.380 0.000 1.158 363 R CB -0.304 30.152 30.300 0.260 0.000 1.057 363 R HN 0.574 nan 8.270 nan 0.000 0.489 364 E N -1.266 118.968 120.200 0.057 0.000 2.421 364 E HA 0.021 4.370 4.350 -0.001 0.000 0.209 364 E C 1.271 177.826 176.600 -0.075 0.000 0.871 364 E CA -0.268 56.131 56.400 -0.003 0.000 1.064 364 E CB 0.192 29.893 29.700 0.002 0.000 1.075 364 E HN 0.050 nan 8.360 nan 0.000 0.513 365 R N -0.603 119.810 120.500 -0.144 0.000 2.299 365 R HA 0.063 4.402 4.340 -0.001 0.000 0.197 365 R C 1.121 177.252 176.300 -0.282 0.000 0.971 365 R CA 0.732 56.698 56.100 -0.223 0.000 1.030 365 R CB -0.067 30.043 30.300 -0.316 0.000 0.932 365 R HN 0.245 nan 8.270 nan 0.000 0.477 366 Y N 0.910 120.942 120.300 -0.446 0.000 2.343 366 Y HA 0.046 4.595 4.550 -0.001 0.000 0.294 366 Y C 0.908 176.445 175.900 -0.605 0.000 1.122 366 Y CA 0.843 58.646 58.100 -0.496 0.000 1.173 366 Y CB 0.510 38.785 38.460 -0.308 0.000 1.077 366 Y HN -0.098 nan 8.280 nan 0.000 0.542 367 D N -0.459 119.784 120.400 -0.261 0.000 2.323 367 D HA 0.028 4.668 4.640 -0.001 0.000 0.239 367 D C 1.247 177.370 176.300 -0.295 0.000 1.129 367 D CA 0.485 54.309 54.000 -0.293 0.000 0.865 367 D CB 0.084 40.838 40.800 -0.076 0.000 0.913 367 D HN 0.180 nan 8.370 nan 0.000 0.517 368 S N -0.609 114.887 115.700 -0.340 0.000 2.575 368 S HA 0.008 4.477 4.470 -0.001 0.000 0.215 368 S C 0.975 175.512 174.600 -0.105 0.000 0.966 368 S CA -0.209 57.886 58.200 -0.175 0.000 0.911 368 S CB 0.136 63.273 63.200 -0.105 0.000 0.780 368 S HN 0.515 nan 8.310 nan 0.000 0.514 369 Y N -0.755 119.454 120.300 -0.152 0.000 2.640 369 Y HA 0.478 5.028 4.550 -0.001 0.000 0.274 369 Y C 0.170 175.991 175.900 -0.132 0.000 1.164 369 Y CA -0.908 57.111 58.100 -0.136 0.000 1.189 369 Y CB -0.707 37.662 38.460 -0.151 0.000 1.333 369 Y HN -0.121 nan 8.280 nan 0.000 0.494 370 L N 5.126 126.168 121.223 -0.302 0.000 3.082 370 L HA -0.198 4.141 4.340 -0.001 0.000 0.303 370 L C -0.246 176.623 176.870 -0.003 0.000 0.960 370 L CA 1.217 55.980 54.840 -0.129 0.000 1.094 370 L CB -1.464 40.422 42.059 -0.288 0.000 1.608 370 L HN 0.426 nan 8.230 nan 0.000 0.414 371 D N 0.000 120.443 120.400 0.072 0.000 6.856 371 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 371 D CA 0.000 54.025 54.000 0.042 0.000 0.868 371 D CB 0.000 40.817 40.800 0.029 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683