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 2fw4_1_A DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFHVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.390 176.300 0.150 0.000 2.045 4 D CA 0.000 54.003 54.000 0.005 0.000 0.868 4 D CB 0.000 40.699 40.800 -0.169 0.000 0.688 5 W N 0.677 121.987 121.300 0.018 0.000 3.580 5 W HA 0.358 5.021 4.660 0.005 0.000 0.319 5 W C -1.200 175.299 176.519 -0.034 0.000 0.474 5 W CA -0.186 57.157 57.345 -0.002 0.000 0.602 5 W CB -0.746 28.587 29.460 -0.212 0.000 0.993 5 W HN 0.475 nan 8.180 nan 0.000 0.485 6 G N 1.326 110.309 108.800 0.305 0.000 2.510 6 G HA2 0.525 4.488 3.960 0.005 0.000 0.277 6 G HA3 0.525 4.488 3.960 0.005 0.000 0.277 6 G C -1.654 173.355 174.900 0.182 0.000 1.223 6 G CA -0.199 44.918 45.100 0.029 0.000 0.887 6 G HN 0.620 nan 8.290 nan 0.000 0.485 7 Y N 0.867 121.310 120.300 0.238 0.000 2.584 7 Y HA 0.316 4.869 4.550 0.005 0.000 0.254 7 Y C 0.864 176.844 175.900 0.134 0.000 1.177 7 Y CA -0.539 57.692 58.100 0.219 0.000 1.216 7 Y CB 0.338 38.895 38.460 0.162 0.000 1.172 7 Y HN 0.356 nan 8.280 nan 0.000 0.529 8 D N 0.455 120.965 120.400 0.183 0.000 2.232 8 D HA -0.095 4.548 4.640 0.005 0.000 0.242 8 D C 0.759 177.130 176.300 0.119 0.000 1.330 8 D CA 0.974 55.048 54.000 0.123 0.000 0.954 8 D CB 0.575 41.425 40.800 0.082 0.000 1.202 8 D HN 0.141 nan 8.370 nan 0.000 0.530 9 D N -0.956 119.496 120.400 0.086 0.000 2.392 9 D HA -0.017 4.627 4.640 0.005 0.000 0.206 9 D C 1.454 177.779 176.300 0.041 0.000 1.046 9 D CA 0.225 54.258 54.000 0.056 0.000 0.865 9 D CB 0.114 40.945 40.800 0.052 0.000 0.969 9 D HN 0.108 nan 8.370 nan 0.000 0.509 10 K N 1.658 122.089 120.400 0.052 0.000 2.026 10 K HA -0.108 4.215 4.320 0.005 0.000 0.208 10 K C 1.055 177.698 176.600 0.073 0.000 1.048 10 K CA 1.422 57.741 56.287 0.052 0.000 0.929 10 K CB 0.165 32.695 32.500 0.050 0.000 0.713 10 K HN 0.097 nan 8.250 nan 0.000 0.439 11 N N -1.438 117.322 118.700 0.101 0.000 2.241 11 N HA 0.154 4.897 4.740 0.005 0.000 0.238 11 N C 0.229 175.898 175.510 0.264 0.000 1.244 11 N CA -0.061 53.096 53.050 0.179 0.000 0.880 11 N CB 0.213 38.797 38.487 0.162 0.000 1.179 11 N HN 0.110 nan 8.380 nan 0.000 0.513 12 G N 1.089 109.935 108.800 0.078 0.000 2.553 12 G HA2 0.305 4.268 3.960 0.005 0.000 0.278 12 G HA3 0.305 4.268 3.960 0.005 0.000 0.278 12 G C -1.512 172.865 174.900 -0.872 0.000 1.349 12 G CA -1.220 43.785 45.100 -0.159 0.000 1.037 12 G HN -0.068 nan 8.290 nan 0.000 0.508 13 P HA -0.114 nan 4.420 nan 0.000 0.217 13 P C 1.476 178.247 177.300 -0.883 0.000 1.151 13 P CA 1.209 63.096 63.100 -2.022 0.000 0.849 13 P CB 0.211 31.177 31.700 -1.224 0.000 0.787 14 E N -0.958 118.952 120.200 -0.482 0.000 2.482 14 E HA -0.091 4.262 4.350 0.005 0.000 0.196 14 E C 1.591 178.112 176.600 -0.131 0.000 1.047 14 E CA 0.698 56.963 56.400 -0.225 0.000 0.869 14 E CB -0.310 29.302 29.700 -0.147 0.000 0.836 14 E HN 0.426 nan 8.360 nan 0.000 0.520 15 Q N -0.973 118.734 119.800 -0.155 0.000 2.391 15 Q HA -0.008 4.335 4.340 0.005 0.000 0.211 15 Q C 1.670 177.785 176.000 0.193 0.000 0.908 15 Q CA 0.259 56.080 55.803 0.029 0.000 0.920 15 Q CB -0.003 28.781 28.738 0.077 0.000 1.056 15 Q HN 0.390 nan 8.270 nan 0.000 0.523 16 W N 1.676 122.994 121.300 0.030 0.000 2.402 16 W HA -0.063 4.600 4.660 0.006 0.000 0.286 16 W C 2.248 178.823 176.519 0.093 0.000 1.221 16 W CA 1.349 58.729 57.345 0.057 0.000 1.257 16 W CB -1.142 28.288 29.460 -0.050 0.000 1.120 16 W HN 0.187 nan 8.180 nan 0.000 0.551 17 S N -0.022 115.830 115.700 0.253 0.000 2.507 17 S HA -0.134 4.340 4.470 0.005 0.000 0.235 17 S C 1.587 176.248 174.600 0.101 0.000 0.988 17 S CA 0.986 59.282 58.200 0.161 0.000 0.944 17 S CB -0.380 62.880 63.200 0.100 0.000 0.762 17 S HN 0.299 nan 8.310 nan 0.000 0.526 18 K N 0.464 120.924 120.400 0.100 0.000 2.025 18 K HA 0.091 4.414 4.320 0.005 0.000 0.207 18 K C 1.668 178.259 176.600 -0.014 0.000 1.049 18 K CA 1.179 57.492 56.287 0.044 0.000 0.933 18 K CB -0.295 32.237 32.500 0.053 0.000 0.714 18 K HN 0.274 nan 8.250 nan 0.000 0.438 19 L N -0.672 120.530 121.223 -0.034 0.000 2.249 19 L HA -0.010 4.333 4.340 0.005 0.000 0.207 19 L C 0.250 176.766 176.870 -0.591 0.000 1.090 19 L CA 1.097 55.760 54.840 -0.296 0.000 0.802 19 L CB 0.128 42.001 42.059 -0.310 0.000 0.947 19 L HN 0.084 nan 8.230 nan 0.000 0.453 20 Y N -1.368 118.923 120.300 -0.015 0.000 2.863 20 Y HA 0.329 4.882 4.550 0.005 0.000 0.348 20 Y C -1.706 174.192 175.900 -0.003 0.000 1.028 20 Y CA -2.303 55.769 58.100 -0.047 0.000 1.213 20 Y CB 0.378 38.753 38.460 -0.142 0.000 1.120 20 Y HN -0.035 nan 8.280 nan 0.000 0.598 21 P HA -0.216 nan 4.420 nan 0.000 0.222 21 P C 1.616 178.966 177.300 0.083 0.000 1.142 21 P CA 1.228 64.367 63.100 0.066 0.000 0.788 21 P CB 0.283 32.002 31.700 0.033 0.000 0.767 22 I N -0.705 119.928 120.570 0.105 0.000 2.830 22 I HA -0.109 4.064 4.170 0.005 0.000 0.263 22 I C 1.932 178.102 176.117 0.088 0.000 1.230 22 I CA 0.518 61.873 61.300 0.093 0.000 1.480 22 I CB -0.773 37.287 38.000 0.100 0.000 1.095 22 I HN -0.147 nan 8.210 nan 0.000 0.455 23 A N 0.316 123.201 122.820 0.110 0.000 1.997 23 A HA -0.253 4.070 4.320 0.005 0.000 0.221 23 A C 1.677 179.312 177.584 0.085 0.000 1.172 23 A CA 2.204 54.312 52.037 0.119 0.000 0.645 23 A CB -1.056 18.050 19.000 0.176 0.000 0.813 23 A HN 0.674 nan 8.150 nan 0.000 0.454 24 N N -0.631 118.111 118.700 0.070 0.000 2.453 24 N HA 0.364 5.108 4.740 0.005 0.000 0.270 24 N C 0.595 176.133 175.510 0.048 0.000 1.195 24 N CA 0.028 53.108 53.050 0.049 0.000 0.902 24 N CB 0.728 39.238 38.487 0.039 0.000 1.186 24 N HN 0.435 nan 8.380 nan 0.000 0.510 25 G N 0.020 108.855 108.800 0.058 0.000 2.508 25 G HA2 0.016 3.979 3.960 0.005 0.000 0.278 25 G HA3 0.016 3.979 3.960 0.005 0.000 0.278 25 G C 0.714 175.648 174.900 0.057 0.000 1.389 25 G CA -0.310 44.825 45.100 0.058 0.000 1.050 25 G HN 0.177 nan 8.290 nan 0.000 0.522 26 N N -0.683 118.054 118.700 0.062 0.000 2.325 26 N HA 0.005 4.748 4.740 0.005 0.000 0.182 26 N C 0.256 175.816 175.510 0.084 0.000 1.088 26 N CA 0.235 53.321 53.050 0.061 0.000 0.879 26 N CB 0.361 38.881 38.487 0.054 0.000 0.983 26 N HN 0.405 nan 8.380 nan 0.000 0.471 27 N N 0.363 119.125 118.700 0.104 0.000 2.541 27 N HA 0.124 4.867 4.740 0.005 0.000 0.297 27 N C -0.672 174.942 175.510 0.173 0.000 1.503 27 N CA -0.228 52.910 53.050 0.148 0.000 0.919 27 N CB 0.758 39.331 38.487 0.144 0.000 1.305 27 N HN -0.060 nan 8.380 nan 0.000 0.501 28 Q N 0.230 120.112 119.800 0.138 0.000 2.306 28 Q HA 0.404 4.747 4.340 0.005 0.000 0.241 28 Q C -0.233 175.860 176.000 0.155 0.000 0.948 28 Q CA 0.279 56.162 55.803 0.132 0.000 0.886 28 Q CB 1.479 30.266 28.738 0.083 0.000 1.227 28 Q HN 0.186 nan 8.270 nan 0.000 0.457 29 S N 1.899 117.681 115.700 0.137 0.000 2.568 29 S HA 0.622 5.096 4.470 0.005 0.000 0.293 29 S C -2.393 172.160 174.600 -0.078 0.000 1.089 29 S CA -1.151 57.069 58.200 0.032 0.000 0.945 29 S CB 2.080 65.351 63.200 0.118 0.000 1.077 29 S HN 0.436 nan 8.310 nan 0.000 0.485 30 P HA 0.376 nan 4.420 nan 0.000 0.276 30 P C -0.788 176.219 177.300 -0.488 0.000 1.261 30 P CA -0.433 62.222 63.100 -0.742 0.000 0.800 30 P CB 0.557 31.756 31.700 -0.835 0.000 1.066 31 V N -3.194 116.372 119.914 -0.580 0.000 2.919 31 V HA 0.537 4.661 4.120 0.005 0.000 0.316 31 V C -0.390 175.539 176.094 -0.276 0.000 1.077 31 V CA -1.071 60.996 62.300 -0.388 0.000 0.977 31 V CB 1.389 32.880 31.823 -0.553 0.000 1.039 31 V HN 0.388 nan 8.190 nan 0.000 0.441 32 D N 1.472 121.739 120.400 -0.221 0.000 2.312 32 D HA 0.387 5.030 4.640 0.005 0.000 0.252 32 D C -0.284 175.867 176.300 -0.248 0.000 1.150 32 D CA -0.123 53.766 54.000 -0.185 0.000 0.870 32 D CB 0.714 41.426 40.800 -0.148 0.000 1.153 32 D HN 0.628 nan 8.370 nan 0.000 0.457 33 I N 4.416 124.811 120.570 -0.292 0.000 2.312 33 I HA 0.149 4.323 4.170 0.005 0.000 0.291 33 I C 0.291 176.180 176.117 -0.381 0.000 1.031 33 I CA -0.559 60.473 61.300 -0.446 0.000 1.293 33 I CB 0.804 38.348 38.000 -0.761 0.000 1.403 33 I HN 0.196 nan 8.210 nan 0.000 0.484 34 K N 4.747 124.970 120.400 -0.296 0.000 2.264 34 K HA 0.169 4.492 4.320 0.005 0.000 0.277 34 K C 1.267 177.751 176.600 -0.194 0.000 1.067 34 K CA -0.231 55.934 56.287 -0.202 0.000 0.900 34 K CB 1.172 33.589 32.500 -0.138 0.000 1.124 34 K HN 0.677 nan 8.250 nan 0.000 0.469 35 T N -1.734 112.730 114.554 -0.149 0.000 2.929 35 T HA -0.168 4.185 4.350 0.005 0.000 0.271 35 T C 1.780 176.468 174.700 -0.021 0.000 1.085 35 T CA 1.606 63.674 62.100 -0.053 0.000 1.125 35 T CB -0.117 68.803 68.868 0.087 0.000 0.874 35 T HN 0.456 nan 8.240 nan 0.000 0.494 36 S N 0.795 116.475 115.700 -0.032 0.000 2.527 36 S HA 0.136 4.609 4.470 0.005 0.000 0.222 36 S C 1.546 176.125 174.600 -0.036 0.000 0.985 36 S CA 0.018 58.204 58.200 -0.024 0.000 0.921 36 S CB -0.231 62.958 63.200 -0.020 0.000 0.772 36 S HN 0.704 nan 8.310 nan 0.000 0.529 37 E N 1.827 121.992 120.200 -0.058 0.000 2.481 37 E HA 0.074 4.427 4.350 0.005 0.000 0.198 37 E C 0.025 176.592 176.600 -0.054 0.000 1.027 37 E CA 0.179 56.544 56.400 -0.058 0.000 0.900 37 E CB 0.612 30.270 29.700 -0.071 0.000 0.993 37 E HN 0.694 nan 8.360 nan 0.000 0.482 38 T N -0.275 114.246 114.554 -0.054 0.000 2.856 38 T HA 0.358 4.711 4.350 0.005 0.000 0.292 38 T C -0.018 174.680 174.700 -0.003 0.000 0.980 38 T CA -0.942 61.141 62.100 -0.028 0.000 1.091 38 T CB 1.512 70.374 68.868 -0.008 0.000 0.936 38 T HN -0.313 nan 8.240 nan 0.000 0.503 39 K N 2.473 122.880 120.400 0.012 0.000 2.262 39 K HA 0.252 4.575 4.320 0.005 0.000 0.282 39 K C -0.330 176.285 176.600 0.026 0.000 1.066 39 K CA -0.740 55.553 56.287 0.010 0.000 0.901 39 K CB 0.196 32.696 32.500 0.000 0.000 1.089 39 K HN 0.801 nan 8.250 nan 0.000 0.476 40 H N 2.196 121.206 119.070 -0.099 0.000 3.145 40 H HA 0.038 4.597 4.556 0.005 0.000 0.263 40 H C -0.775 174.495 175.328 -0.096 0.000 1.057 40 H CA -0.044 55.919 56.048 -0.140 0.000 1.477 40 H CB -0.104 29.561 29.762 -0.161 0.000 1.529 40 H HN 0.371 nan 8.280 nan 0.000 0.508 41 D N 3.490 123.756 120.400 -0.222 0.000 2.380 41 D HA -0.010 4.633 4.640 0.005 0.000 0.230 41 D C 1.167 177.225 176.300 -0.402 0.000 1.154 41 D CA 0.052 53.888 54.000 -0.274 0.000 0.859 41 D CB 0.762 41.500 40.800 -0.104 0.000 1.045 41 D HN 0.746 nan 8.370 nan 0.000 0.495 42 T N -0.090 114.179 114.554 -0.475 0.000 3.072 42 T HA -0.145 4.208 4.350 0.005 0.000 0.266 42 T C 1.630 176.254 174.700 -0.127 0.000 1.127 42 T CA 1.199 63.106 62.100 -0.322 0.000 1.107 42 T CB -0.121 68.604 68.868 -0.239 0.000 0.910 42 T HN 0.236 nan 8.240 nan 0.000 0.513 43 S N 0.557 116.196 115.700 -0.102 0.000 2.527 43 S HA 0.252 4.725 4.470 0.005 0.000 0.222 43 S C 0.707 175.302 174.600 -0.008 0.000 0.985 43 S CA -0.554 57.620 58.200 -0.043 0.000 0.921 43 S CB -0.825 62.353 63.200 -0.037 0.000 0.772 43 S HN 0.569 nan 8.310 nan 0.000 0.529 44 L N 2.905 124.126 121.223 -0.004 0.000 2.477 44 L HA 0.197 4.540 4.340 0.005 0.000 0.272 44 L C 0.694 177.621 176.870 0.096 0.000 1.157 44 L CA -0.128 54.752 54.840 0.066 0.000 0.889 44 L CB 0.358 42.451 42.059 0.057 0.000 1.158 44 L HN 0.169 nan 8.230 nan 0.000 0.473 45 K N 4.141 124.610 120.400 0.115 0.000 2.120 45 K HA 0.368 4.691 4.320 0.005 0.000 0.245 45 K C -2.226 174.485 176.600 0.184 0.000 1.024 45 K CA -1.613 54.739 56.287 0.108 0.000 0.906 45 K CB 0.313 32.855 32.500 0.071 0.000 1.051 45 K HN 0.235 nan 8.250 nan 0.000 0.491 46 P HA 0.109 nan 4.420 nan 0.000 0.272 46 P C -0.225 177.131 177.300 0.092 0.000 1.230 46 P CA -0.358 62.836 63.100 0.156 0.000 0.788 46 P CB 0.365 32.109 31.700 0.073 0.000 0.949 47 I N 1.182 121.784 120.570 0.053 0.000 2.517 47 I HA 0.059 4.232 4.170 0.005 0.000 0.285 47 I C 0.838 176.905 176.117 -0.084 0.000 1.106 47 I CA 0.569 61.809 61.300 -0.100 0.000 1.402 47 I CB -0.305 37.577 38.000 -0.197 0.000 1.399 47 I HN 0.255 nan 8.210 nan 0.000 0.535 48 S N 7.315 122.955 115.700 -0.100 0.000 2.474 48 S HA 0.622 5.095 4.470 0.005 0.000 0.321 48 S C -0.568 173.914 174.600 -0.196 0.000 1.080 48 S CA -0.617 57.509 58.200 -0.122 0.000 1.106 48 S CB 0.774 63.923 63.200 -0.085 0.000 0.984 48 S HN 0.397 nan 8.310 nan 0.000 0.464 49 V N 2.769 122.518 119.914 -0.275 0.000 2.459 49 V HA 0.877 5.000 4.120 0.005 0.000 0.295 49 V C -0.096 175.674 176.094 -0.539 0.000 1.029 49 V CA -0.573 61.429 62.300 -0.496 0.000 0.874 49 V CB 1.400 32.769 31.823 -0.756 0.000 0.985 49 V HN 0.753 nan 8.190 nan 0.000 0.438 50 S N 4.024 119.400 115.700 -0.541 0.000 2.652 50 S HA 0.692 5.165 4.470 0.005 0.000 0.252 50 S C -1.410 173.083 174.600 -0.178 0.000 1.219 50 S CA -0.394 57.606 58.200 -0.334 0.000 1.151 50 S CB 0.164 63.267 63.200 -0.162 0.000 1.080 50 S HN 0.685 nan 8.310 nan 0.000 0.481 51 Y N 2.378 122.643 120.300 -0.058 0.000 2.420 51 Y HA 0.547 5.100 4.550 0.005 0.000 0.334 51 Y C 0.533 176.422 175.900 -0.018 0.000 1.094 51 Y CA -1.835 56.229 58.100 -0.059 0.000 1.126 51 Y CB 0.855 39.249 38.460 -0.110 0.000 1.217 51 Y HN 0.522 nan 8.280 nan 0.000 0.462 52 N N 4.185 123.004 118.700 0.199 0.000 2.424 52 N HA 0.248 4.992 4.740 0.005 0.000 0.271 52 N C -2.096 173.530 175.510 0.194 0.000 0.985 52 N CA -2.340 50.799 53.050 0.148 0.000 0.921 52 N CB 2.034 40.596 38.487 0.124 0.000 1.149 52 N HN 0.247 nan 8.380 nan 0.000 0.492 53 P HA -0.116 nan 4.420 nan 0.000 0.219 53 P C 0.816 178.253 177.300 0.228 0.000 1.146 53 P CA 0.898 64.120 63.100 0.203 0.000 0.808 53 P CB 0.177 31.953 31.700 0.126 0.000 0.779 54 A N 0.189 123.111 122.820 0.171 0.000 2.178 54 A HA -0.115 4.208 4.320 0.005 0.000 0.218 54 A C 2.063 179.754 177.584 0.178 0.000 1.157 54 A CA 1.993 54.119 52.037 0.148 0.000 0.689 54 A CB -1.664 17.401 19.000 0.109 0.000 0.787 54 A HN 0.401 nan 8.150 nan 0.000 0.465 55 T N -2.428 112.282 114.554 0.259 0.000 3.088 55 T HA 0.446 4.799 4.350 0.005 0.000 0.259 55 T C 0.920 175.824 174.700 0.340 0.000 1.122 55 T CA 0.366 62.654 62.100 0.312 0.000 1.095 55 T CB -0.486 68.592 68.868 0.349 0.000 0.930 55 T HN 0.648 nan 8.240 nan 0.000 0.508 56 A N 1.367 124.355 122.820 0.280 0.000 2.546 56 A HA 0.379 4.702 4.320 0.005 0.000 0.243 56 A C 1.278 178.821 177.584 -0.069 0.000 1.063 56 A CA -0.032 51.914 52.037 -0.152 0.000 0.757 56 A CB 0.249 19.333 19.000 0.141 0.000 0.991 56 A HN 0.488 nan 8.150 nan 0.000 0.503 57 K N 1.031 121.321 120.400 -0.183 0.000 2.431 57 K HA 0.252 4.576 4.320 0.005 0.000 0.213 57 K C 0.228 176.829 176.600 0.001 0.000 1.258 57 K CA 0.603 56.863 56.287 -0.045 0.000 0.845 57 K CB 0.449 32.933 32.500 -0.027 0.000 1.498 57 K HN 0.824 nan 8.250 nan 0.000 0.451 58 E N 0.186 120.355 120.200 -0.052 0.000 2.390 58 E HA 0.320 4.673 4.350 0.005 0.000 0.280 58 E C -1.981 174.546 176.600 -0.122 0.000 0.992 58 E CA -0.568 55.824 56.400 -0.015 0.000 0.790 58 E CB 2.162 31.855 29.700 -0.011 0.000 1.248 58 E HN 0.203 nan 8.360 nan 0.000 0.447 59 I N 4.255 124.782 120.570 -0.073 0.000 2.433 59 I HA 0.531 4.704 4.170 0.005 0.000 0.292 59 I C -1.398 174.696 176.117 -0.039 0.000 1.001 59 I CA -0.748 60.468 61.300 -0.139 0.000 1.119 59 I CB 0.920 38.819 38.000 -0.168 0.000 1.289 59 I HN 0.476 nan 8.210 nan 0.000 0.438 60 I N 6.630 127.192 120.570 -0.013 0.000 2.619 60 I HA 0.317 4.490 4.170 0.005 0.000 0.292 60 I C -0.575 175.522 176.117 -0.033 0.000 1.100 60 I CA -0.710 60.576 61.300 -0.023 0.000 1.043 60 I CB 1.924 39.909 38.000 -0.025 0.000 1.239 60 I HN 0.472 nan 8.210 nan 0.000 0.420 61 N N 5.040 123.708 118.700 -0.053 0.000 2.420 61 N HA 0.168 4.911 4.740 0.005 0.000 0.249 61 N C 0.232 175.651 175.510 -0.152 0.000 1.033 61 N CA -0.276 52.733 53.050 -0.068 0.000 0.944 61 N CB 1.678 40.130 38.487 -0.058 0.000 1.113 61 N HN 0.546 nan 8.380 nan 0.000 0.502 62 V N 1.651 121.385 119.914 -0.299 0.000 3.421 62 V HA 0.448 4.572 4.120 0.005 0.000 0.316 62 V C 1.365 177.230 176.094 -0.381 0.000 1.347 62 V CA 0.416 62.481 62.300 -0.391 0.000 1.183 62 V CB -0.422 31.012 31.823 -0.650 0.000 1.092 62 V HN 0.749 nan 8.190 nan 0.000 0.433 63 G N 2.387 111.027 108.800 -0.266 0.000 2.729 63 G HA2 -0.375 3.588 3.960 0.005 0.000 0.216 63 G HA3 -0.375 3.588 3.960 0.005 0.000 0.216 63 G C 0.700 175.512 174.900 -0.147 0.000 1.252 63 G CA 1.081 46.077 45.100 -0.174 0.000 0.751 63 G HN 1.078 nan 8.290 nan 0.000 0.527 64 H N -0.328 118.626 119.070 -0.193 0.000 2.652 64 H HA 0.758 5.317 4.556 0.005 0.000 0.274 64 H C 0.896 176.088 175.328 -0.226 0.000 1.021 64 H CA 1.048 56.997 56.048 -0.165 0.000 1.187 64 H CB 0.467 30.151 29.762 -0.130 0.000 1.505 64 H HN 0.796 nan 8.280 nan 0.000 0.530 65 S N -0.487 114.879 115.700 -0.556 0.000 2.715 65 S HA 0.489 4.962 4.470 0.005 0.000 0.284 65 S C -2.084 172.381 174.600 -0.226 0.000 1.216 65 S CA -0.519 57.458 58.200 -0.371 0.000 0.970 65 S CB 0.129 62.971 63.200 -0.597 0.000 1.273 65 S HN 0.404 nan 8.310 nan 0.000 0.509 66 F N 0.290 120.075 119.950 -0.275 0.000 2.601 66 F HA 0.789 5.319 4.527 0.005 0.000 0.309 66 F C -1.057 174.636 175.800 -0.178 0.000 1.089 66 F CA -0.735 57.096 58.000 -0.281 0.000 0.940 66 F CB 0.954 39.880 39.000 -0.124 0.000 1.273 66 F HN 0.647 nan 8.300 nan 0.000 0.450 67 H N 1.161 120.156 119.070 -0.127 0.000 2.495 67 H HA 0.712 5.271 4.556 0.005 0.000 0.348 67 H C -1.233 173.907 175.328 -0.313 0.000 1.113 67 H CA -1.446 54.459 56.048 -0.238 0.000 1.195 67 H CB 2.512 32.200 29.762 -0.123 0.000 1.521 67 H HN 0.599 nan 8.280 nan 0.000 0.509 68 V N 3.996 123.626 119.914 -0.473 0.000 2.328 68 V HA 0.132 4.256 4.120 0.005 0.000 0.278 68 V C -0.147 175.658 176.094 -0.482 0.000 1.021 68 V CA -0.836 61.005 62.300 -0.765 0.000 0.838 68 V CB 0.716 31.629 31.823 -1.517 0.000 0.999 68 V HN 0.740 nan 8.190 nan 0.000 0.447 69 N N 3.557 122.064 118.700 -0.321 0.000 2.492 69 N HA 0.645 5.389 4.740 0.005 0.000 0.289 69 N C -0.996 174.349 175.510 -0.274 0.000 1.133 69 N CA -0.225 52.765 53.050 -0.099 0.000 0.961 69 N CB 1.786 40.279 38.487 0.011 0.000 1.186 69 N HN 0.391 nan 8.380 nan 0.000 0.493 70 F N -0.066 119.915 119.950 0.052 0.000 2.551 70 F HA 0.253 4.783 4.527 0.005 0.000 0.316 70 F C 0.707 176.581 175.800 0.124 0.000 1.089 70 F CA -0.886 57.166 58.000 0.088 0.000 0.915 70 F CB 1.119 40.147 39.000 0.047 0.000 1.186 70 F HN 0.197 nan 8.300 nan 0.000 0.456 71 E N 2.287 122.648 120.200 0.268 0.000 2.729 71 E HA -0.081 4.272 4.350 0.005 0.000 0.246 71 E C -0.309 176.442 176.600 0.251 0.000 0.984 71 E CA 0.562 57.094 56.400 0.220 0.000 0.951 71 E CB 0.284 30.090 29.700 0.177 0.000 0.914 71 E HN 0.513 nan 8.360 nan 0.000 0.509 72 D N 2.713 123.267 120.400 0.256 0.000 2.593 72 D HA -0.061 4.582 4.640 0.005 0.000 0.241 72 D C 0.605 177.065 176.300 0.267 0.000 1.257 72 D CA -0.258 53.916 54.000 0.291 0.000 0.828 72 D CB -0.219 40.880 40.800 0.499 0.000 1.049 72 D HN 0.354 nan 8.370 nan 0.000 0.490 73 N N 0.752 119.562 118.700 0.184 0.000 2.354 73 N HA -0.097 4.646 4.740 0.005 0.000 0.179 73 N C -0.093 175.484 175.510 0.112 0.000 1.021 73 N CA 0.656 53.796 53.050 0.150 0.000 0.887 73 N CB 0.016 38.569 38.487 0.109 0.000 0.974 73 N HN 0.366 nan 8.380 nan 0.000 0.437 74 D N -1.257 119.193 120.400 0.082 0.000 2.781 74 D HA 0.221 4.864 4.640 0.005 0.000 0.295 74 D C -0.487 175.811 176.300 -0.002 0.000 1.143 74 D CA -0.798 53.223 54.000 0.035 0.000 1.076 74 D CB -0.138 40.684 40.800 0.035 0.000 1.444 74 D HN -0.291 nan 8.370 nan 0.000 0.567 75 N N -0.673 118.011 118.700 -0.027 0.000 2.346 75 N HA 0.142 4.885 4.740 0.005 0.000 0.225 75 N C 0.849 176.354 175.510 -0.008 0.000 1.144 75 N CA -0.023 52.998 53.050 -0.048 0.000 0.837 75 N CB 0.000 38.443 38.487 -0.074 0.000 1.069 75 N HN 0.304 nan 8.380 nan 0.000 0.487 76 R N -0.324 120.190 120.500 0.025 0.000 2.127 76 R HA 0.036 4.379 4.340 0.005 0.000 0.238 76 R C -0.000 176.343 176.300 0.072 0.000 1.134 76 R CA 0.855 56.984 56.100 0.048 0.000 0.975 76 R CB 0.102 30.445 30.300 0.071 0.000 0.865 76 R HN -0.036 nan 8.270 nan 0.000 0.447 77 S N 0.546 116.299 115.700 0.088 0.000 2.566 77 S HA 0.386 4.859 4.470 0.005 0.000 0.324 77 S C -0.631 174.079 174.600 0.182 0.000 1.081 77 S CA -0.802 57.505 58.200 0.179 0.000 1.105 77 S CB 1.788 65.047 63.200 0.099 0.000 0.981 77 S HN 0.152 nan 8.310 nan 0.000 0.464 78 V N 1.909 121.936 119.914 0.188 0.000 2.925 78 V HA 0.809 4.932 4.120 0.005 0.000 0.311 78 V C -1.097 175.017 176.094 0.033 0.000 1.104 78 V CA -1.176 61.181 62.300 0.095 0.000 0.954 78 V CB 1.766 33.572 31.823 -0.028 0.000 1.022 78 V HN 0.612 nan 8.190 nan 0.000 0.427 79 L N 3.945 125.133 121.223 -0.059 0.000 2.295 79 L HA 0.968 5.311 4.340 0.005 0.000 0.285 79 L C -0.359 176.397 176.870 -0.190 0.000 1.035 79 L CA 0.115 54.791 54.840 -0.273 0.000 0.806 79 L CB 1.071 42.682 42.059 -0.747 0.000 1.214 79 L HN 1.174 nan 8.230 nan 0.000 0.426 80 K N 3.929 124.251 120.400 -0.129 0.000 2.466 80 K HA 1.003 5.326 4.320 0.005 0.000 0.277 80 K C -0.183 176.434 176.600 0.028 0.000 1.039 80 K CA -0.111 56.160 56.287 -0.026 0.000 0.904 80 K CB 0.754 33.237 32.500 -0.029 0.000 1.506 80 K HN 1.147 nan 8.250 nan 0.000 0.441 81 G N -0.456 108.398 108.800 0.091 0.000 2.584 81 G HA2 0.271 4.234 3.960 0.005 0.000 0.229 81 G HA3 0.271 4.234 3.960 0.005 0.000 0.229 81 G C 0.751 175.697 174.900 0.077 0.000 1.320 81 G CA 0.902 46.044 45.100 0.070 0.000 0.891 81 G HN 2.048 nan 8.290 nan 0.000 0.573 82 G N -0.543 108.267 108.800 0.016 0.000 2.611 82 G HA2 -0.077 3.886 3.960 0.005 0.000 0.301 82 G HA3 -0.077 3.886 3.960 0.005 0.000 0.301 82 G C -0.339 174.536 174.900 -0.042 0.000 1.233 82 G CA 1.750 46.826 45.100 -0.041 0.000 0.993 82 G HN 1.578 nan 8.290 nan 0.000 0.553 83 P HA 0.256 nan 4.420 nan 0.000 0.249 83 P C -0.064 177.053 177.300 -0.306 0.000 1.229 83 P CA 0.514 63.400 63.100 -0.356 0.000 0.788 83 P CB -0.005 31.355 31.700 -0.567 0.000 1.072 84 F N 0.816 120.771 119.950 0.009 0.000 2.443 84 F HA 0.266 4.796 4.527 0.006 0.000 0.335 84 F C 1.996 177.829 175.800 0.055 0.000 1.104 84 F CA -0.635 57.396 58.000 0.051 0.000 1.013 84 F CB 1.324 40.357 39.000 0.056 0.000 1.136 84 F HN -0.224 nan 8.300 nan 0.000 0.470 85 S N -0.536 115.318 115.700 0.257 0.000 2.421 85 S HA 0.044 4.518 4.470 0.005 0.000 0.224 85 S C 0.224 174.887 174.600 0.105 0.000 1.035 85 S CA 0.121 58.404 58.200 0.138 0.000 0.953 85 S CB -0.222 63.030 63.200 0.087 0.000 0.810 85 S HN 0.505 nan 8.310 nan 0.000 0.497 86 D N 2.442 122.914 120.400 0.120 0.000 2.313 86 D HA 0.384 5.028 4.640 0.005 0.000 0.247 86 D C -0.251 176.004 176.300 -0.075 0.000 1.094 86 D CA 0.105 54.074 54.000 -0.052 0.000 0.925 86 D CB 1.487 42.162 40.800 -0.207 0.000 1.188 86 D HN 0.299 nan 8.370 nan 0.000 0.430 87 S N 0.948 116.542 115.700 -0.178 0.000 2.565 87 S HA 0.310 4.783 4.470 0.005 0.000 0.274 87 S C -1.110 173.283 174.600 -0.345 0.000 1.309 87 S CA -0.418 57.683 58.200 -0.165 0.000 1.043 87 S CB 0.141 63.254 63.200 -0.144 0.000 0.939 87 S HN 0.239 nan 8.310 nan 0.000 0.504 88 Y N 2.211 122.310 120.300 -0.335 0.000 2.429 88 Y HA 0.498 5.051 4.550 0.006 0.000 0.342 88 Y C 0.471 176.218 175.900 -0.256 0.000 1.004 88 Y CA -0.824 57.062 58.100 -0.357 0.000 1.075 88 Y CB 1.493 39.656 38.460 -0.495 0.000 1.214 88 Y HN 0.645 nan 8.280 nan 0.000 0.455 89 R N 3.743 124.105 120.500 -0.230 0.000 2.295 89 R HA 0.436 4.779 4.340 0.005 0.000 0.324 89 R C -1.208 175.046 176.300 -0.078 0.000 0.968 89 R CA -0.976 54.956 56.100 -0.280 0.000 0.837 89 R CB 0.676 30.526 30.300 -0.751 0.000 1.133 89 R HN 0.774 nan 8.270 nan 0.000 0.450 90 L N 6.081 127.301 121.223 -0.005 0.000 2.578 90 L HA 0.022 4.366 4.340 0.005 0.000 0.279 90 L C -0.097 176.719 176.870 -0.090 0.000 1.227 90 L CA 0.992 55.612 54.840 -0.366 0.000 0.900 90 L CB 0.263 41.909 42.059 -0.689 0.000 1.144 90 L HN 0.834 nan 8.230 nan 0.000 0.496 91 F N 1.641 121.496 119.950 -0.158 0.000 2.831 91 F HA 0.465 4.995 4.527 0.005 0.000 0.334 91 F C 0.121 176.009 175.800 0.146 0.000 1.071 91 F CA -0.219 57.840 58.000 0.099 0.000 1.172 91 F CB -0.210 38.950 39.000 0.266 0.000 1.054 91 F HN 0.541 nan 8.300 nan 0.000 0.572 92 Q N 0.887 120.369 119.800 -0.531 0.000 2.721 92 Q HA 0.431 4.774 4.340 0.005 0.000 0.282 92 Q C -2.168 173.634 176.000 -0.331 0.000 0.932 92 Q CA -0.839 54.757 55.803 -0.345 0.000 0.816 92 Q CB 2.405 30.807 28.738 -0.560 0.000 1.506 92 Q HN 0.270 nan 8.270 nan 0.000 0.399 93 F N 0.987 120.810 119.950 -0.211 0.000 2.601 93 F HA 0.816 5.346 4.527 0.005 0.000 0.309 93 F C -1.231 174.379 175.800 -0.317 0.000 1.089 93 F CA -0.496 57.292 58.000 -0.353 0.000 0.940 93 F CB 1.539 40.368 39.000 -0.285 0.000 1.273 93 F HN 0.688 nan 8.300 nan 0.000 0.450 94 H N -0.136 118.781 119.070 -0.256 0.000 2.948 94 H HA 0.635 5.194 4.556 0.005 0.000 0.315 94 H C -2.239 172.722 175.328 -0.613 0.000 1.360 94 H CA -1.039 54.735 56.048 -0.456 0.000 1.125 94 H CB 1.847 31.473 29.762 -0.227 0.000 1.844 94 H HN 0.635 nan 8.280 nan 0.000 0.529 95 F N -0.109 119.761 119.950 -0.134 0.000 2.598 95 F HA 0.489 5.019 4.527 0.005 0.000 0.327 95 F C 0.357 176.041 175.800 -0.193 0.000 1.057 95 F CA -0.667 57.292 58.000 -0.068 0.000 0.957 95 F CB 1.741 40.672 39.000 -0.116 0.000 1.278 95 F HN 0.404 nan 8.300 nan 0.000 0.484 96 H N -0.455 118.735 119.070 0.199 0.000 2.622 96 H HA 0.413 4.973 4.556 0.005 0.000 0.363 96 H C -1.455 174.040 175.328 0.278 0.000 1.151 96 H CA -0.825 55.220 56.048 -0.004 0.000 1.184 96 H CB 2.419 32.173 29.762 -0.014 0.000 1.643 96 H HN 0.801 nan 8.280 nan 0.000 0.531 97 W N 0.653 122.091 121.300 0.229 0.000 3.042 97 W HA 0.669 5.332 4.660 0.005 0.000 0.342 97 W C -0.934 175.682 176.519 0.160 0.000 1.240 97 W CA -1.172 56.314 57.345 0.235 0.000 1.166 97 W CB 0.559 30.214 29.460 0.325 0.000 1.469 97 W HN 0.732 nan 8.180 nan 0.000 0.579 98 G N -0.171 108.857 108.800 0.379 0.000 3.108 98 G HA2 0.435 4.399 3.960 0.005 0.000 0.268 98 G HA3 0.435 4.399 3.960 0.005 0.000 0.268 98 G C -0.085 175.019 174.900 0.341 0.000 1.361 98 G CA -0.420 44.809 45.100 0.215 0.000 1.047 98 G HN 0.568 nan 8.290 nan 0.000 0.540 99 S N -0.972 114.858 115.700 0.217 0.000 2.368 99 S HA 0.029 4.502 4.470 0.005 0.000 0.224 99 S C 1.419 176.125 174.600 0.175 0.000 1.029 99 S CA 1.544 59.881 58.200 0.230 0.000 0.988 99 S CB -0.279 63.014 63.200 0.155 0.000 0.838 99 S HN 1.057 nan 8.310 nan 0.000 0.462 100 T N -0.558 114.080 114.554 0.140 0.000 2.924 100 T HA 0.420 4.774 4.350 0.005 0.000 0.291 100 T C 0.442 175.219 174.700 0.129 0.000 1.045 100 T CA -0.887 61.280 62.100 0.113 0.000 1.015 100 T CB 1.154 70.072 68.868 0.084 0.000 1.103 100 T HN -0.147 nan 8.240 nan 0.000 0.496 101 N N 1.015 119.778 118.700 0.105 0.000 2.258 101 N HA -0.117 4.626 4.740 0.005 0.000 0.187 101 N C 1.441 177.017 175.510 0.111 0.000 1.012 101 N CA 1.260 54.375 53.050 0.107 0.000 0.870 101 N CB -0.418 38.112 38.487 0.072 0.000 0.977 101 N HN 0.724 nan 8.380 nan 0.000 0.434 102 E N -0.688 119.568 120.200 0.094 0.000 2.153 102 E HA -0.113 4.240 4.350 0.005 0.000 0.194 102 E C 0.218 176.906 176.600 0.146 0.000 0.988 102 E CA 1.181 57.629 56.400 0.080 0.000 0.811 102 E CB -0.041 29.692 29.700 0.057 0.000 0.746 102 E HN 0.378 nan 8.360 nan 0.000 0.466 103 H N -1.784 117.320 119.070 0.057 0.000 2.895 103 H HA 0.387 4.946 4.556 0.005 0.000 0.282 103 H C 0.326 175.722 175.328 0.114 0.000 1.338 103 H CA -0.120 55.969 56.048 0.068 0.000 1.595 103 H CB 0.438 30.217 29.762 0.027 0.000 1.771 103 H HN 0.038 nan 8.280 nan 0.000 0.573 104 G N 1.833 110.773 108.800 0.233 0.000 2.850 104 G HA2 0.051 4.014 3.960 0.005 0.000 0.211 104 G HA3 0.051 4.014 3.960 0.005 0.000 0.211 104 G C 0.351 175.370 174.900 0.198 0.000 1.124 104 G CA 0.396 45.602 45.100 0.176 0.000 0.769 104 G HN 0.603 nan 8.290 nan 0.000 0.535 105 S N -0.181 115.725 115.700 0.344 0.000 2.600 105 S HA 0.313 4.786 4.470 0.005 0.000 0.265 105 S C 0.705 175.465 174.600 0.267 0.000 1.325 105 S CA -0.062 58.348 58.200 0.349 0.000 1.002 105 S CB 1.905 65.366 63.200 0.435 0.000 0.921 105 S HN 0.294 nan 8.310 nan 0.000 0.554 106 E N 0.173 120.501 120.200 0.213 0.000 2.094 106 E HA 0.063 4.416 4.350 0.005 0.000 0.193 106 E C -0.153 176.459 176.600 0.019 0.000 0.950 106 E CA 0.311 56.758 56.400 0.078 0.000 0.842 106 E CB -0.134 29.552 29.700 -0.024 0.000 0.816 106 E HN 0.749 nan 8.360 nan 0.000 0.465 107 H N 0.742 119.856 119.070 0.074 0.000 2.629 107 H HA 0.125 4.685 4.556 0.005 0.000 0.357 107 H C 0.035 175.416 175.328 0.088 0.000 1.121 107 H CA 0.425 56.481 56.048 0.013 0.000 1.406 107 H CB 0.949 30.706 29.762 -0.007 0.000 1.456 107 H HN 0.033 nan 8.280 nan 0.000 0.579 108 T N -0.702 113.910 114.554 0.098 0.000 2.924 108 T HA 0.636 4.989 4.350 0.005 0.000 0.291 108 T C -0.767 173.954 174.700 0.036 0.000 1.045 108 T CA -1.009 61.150 62.100 0.099 0.000 1.015 108 T CB 1.235 70.099 68.868 -0.007 0.000 1.103 108 T HN 0.263 nan 8.240 nan 0.000 0.496 109 V N 2.382 122.353 119.914 0.095 0.000 2.378 109 V HA 0.350 4.473 4.120 0.005 0.000 0.288 109 V C -0.234 175.859 176.094 -0.002 0.000 1.016 109 V CA -0.679 61.613 62.300 -0.014 0.000 0.840 109 V CB 0.910 32.785 31.823 0.087 0.000 0.994 109 V HN 1.131 nan 8.190 nan 0.000 0.431 110 D N 4.529 124.881 120.400 -0.080 0.000 2.686 110 D HA -0.223 4.420 4.640 0.005 0.000 0.235 110 D C 1.382 177.656 176.300 -0.043 0.000 1.160 110 D CA 1.658 55.625 54.000 -0.055 0.000 0.645 110 D CB -0.819 39.970 40.800 -0.018 0.000 1.039 110 D HN 1.379 nan 8.370 nan 0.000 0.423 111 G N -2.088 106.676 108.800 -0.061 0.000 2.267 111 G HA2 -0.374 3.589 3.960 0.005 0.000 0.257 111 G HA3 -0.374 3.589 3.960 0.005 0.000 0.257 111 G C 0.504 175.351 174.900 -0.089 0.000 0.998 111 G CA 0.241 45.296 45.100 -0.076 0.000 0.620 111 G HN 0.586 nan 8.290 nan 0.000 0.529 112 V N 1.789 121.672 119.914 -0.051 0.000 2.508 112 V HA 0.367 4.491 4.120 0.005 0.000 0.281 112 V C 0.665 176.683 176.094 -0.128 0.000 1.041 112 V CA 0.283 62.517 62.300 -0.110 0.000 1.016 112 V CB 1.288 33.055 31.823 -0.094 0.000 0.984 112 V HN 0.343 nan 8.190 nan 0.000 0.478 113 K N 4.828 125.081 120.400 -0.246 0.000 2.240 113 K HA 0.491 4.814 4.320 0.005 0.000 0.271 113 K C -1.000 175.486 176.600 -0.191 0.000 1.018 113 K CA -0.337 55.840 56.287 -0.184 0.000 0.874 113 K CB 1.115 33.369 32.500 -0.410 0.000 1.098 113 K HN 0.517 nan 8.250 nan 0.000 0.458 114 Y N -0.090 120.305 120.300 0.159 0.000 2.453 114 Y HA 0.085 4.638 4.550 0.006 0.000 0.344 114 Y C 1.669 177.706 175.900 0.228 0.000 1.323 114 Y CA -0.286 57.922 58.100 0.181 0.000 1.526 114 Y CB 1.014 39.586 38.460 0.187 0.000 1.603 114 Y HN 0.545 nan 8.280 nan 0.000 0.563 115 S N -0.450 115.478 115.700 0.380 0.000 2.486 115 S HA 0.485 4.959 4.470 0.005 0.000 0.220 115 S C 0.123 174.943 174.600 0.367 0.000 1.011 115 S CA 0.530 58.913 58.200 0.305 0.000 0.921 115 S CB 0.057 63.398 63.200 0.234 0.000 0.785 115 S HN 0.659 nan 8.310 nan 0.000 0.517 116 A N 0.680 123.746 122.820 0.411 0.000 2.483 116 A HA 0.729 5.052 4.320 0.005 0.000 0.294 116 A C -1.707 176.132 177.584 0.424 0.000 1.077 116 A CA -0.715 51.604 52.037 0.470 0.000 0.633 116 A CB 1.024 20.381 19.000 0.594 0.000 1.318 116 A HN 0.125 nan 8.150 nan 0.000 0.455 117 E N -0.324 120.131 120.200 0.424 0.000 2.304 117 E HA 0.514 4.867 4.350 0.005 0.000 0.277 117 E C -2.014 174.725 176.600 0.232 0.000 0.898 117 E CA -0.664 55.920 56.400 0.306 0.000 0.764 117 E CB 1.808 31.649 29.700 0.235 0.000 1.216 117 E HN 0.855 nan 8.360 nan 0.000 0.419 118 L N 4.847 126.183 121.223 0.189 0.000 2.265 118 L HA 0.377 4.720 4.340 0.005 0.000 0.288 118 L C -1.325 175.555 176.870 0.017 0.000 1.058 118 L CA 0.052 54.847 54.840 -0.073 0.000 0.809 118 L CB 0.577 42.615 42.059 -0.035 0.000 1.179 118 L HN 0.604 nan 8.230 nan 0.000 0.429 119 H N 4.216 123.168 119.070 -0.195 0.000 2.519 119 H HA 0.516 5.075 4.556 0.005 0.000 0.316 119 H C -0.870 174.232 175.328 -0.377 0.000 1.065 119 H CA -1.146 54.770 56.048 -0.221 0.000 1.264 119 H CB 1.479 31.082 29.762 -0.264 0.000 1.413 119 H HN 0.415 nan 8.280 nan 0.000 0.465 120 V N 3.202 123.056 119.914 -0.099 0.000 2.334 120 V HA 0.462 4.585 4.120 0.005 0.000 0.281 120 V C 0.050 175.953 176.094 -0.318 0.000 1.016 120 V CA -0.657 61.517 62.300 -0.210 0.000 0.832 120 V CB 0.935 32.688 31.823 -0.117 0.000 0.999 120 V HN 0.860 nan 8.190 nan 0.000 0.439 121 A N 4.396 126.853 122.820 -0.606 0.000 2.317 121 A HA 0.903 5.226 4.320 0.005 0.000 0.327 121 A C -0.803 176.327 177.584 -0.757 0.000 1.178 121 A CA -0.399 51.270 52.037 -0.614 0.000 0.817 121 A CB 0.639 19.225 19.000 -0.690 0.000 1.189 121 A HN 0.959 nan 8.150 nan 0.000 0.489 122 H N 0.623 119.679 119.070 -0.023 0.000 2.895 122 H HA 0.673 5.232 4.556 0.005 0.000 0.373 122 H C -0.874 174.742 175.328 0.481 0.000 1.174 122 H CA -0.553 55.612 56.048 0.195 0.000 1.144 122 H CB 1.270 31.030 29.762 -0.003 0.000 1.793 122 H HN 0.884 nan 8.280 nan 0.000 0.551 123 W N 0.760 122.323 121.300 0.439 0.000 2.781 123 W HA 0.423 5.085 4.660 0.004 0.000 0.345 123 W C -0.742 175.817 176.519 0.067 0.000 1.085 123 W CA -0.918 56.572 57.345 0.241 0.000 1.198 123 W CB 1.059 30.529 29.460 0.017 0.000 1.423 123 W HN 0.476 nan 8.180 nan 0.000 0.532 124 N N 2.199 121.004 118.700 0.174 0.000 2.498 124 N HA -0.053 4.691 4.740 0.005 0.000 0.277 124 N C 1.251 176.734 175.510 -0.045 0.000 1.208 124 N CA 0.568 53.405 53.050 -0.354 0.000 1.029 124 N CB 0.452 38.876 38.487 -0.105 0.000 1.403 124 N HN 0.467 nan 8.380 nan 0.000 0.500 125 S N 1.463 116.860 115.700 -0.505 0.000 2.555 125 S HA -0.010 4.463 4.470 0.005 0.000 0.230 125 S C 1.638 176.106 174.600 -0.221 0.000 0.978 125 S CA 0.438 58.372 58.200 -0.444 0.000 0.934 125 S CB 0.091 62.813 63.200 -0.796 0.000 0.766 125 S HN 0.441 nan 8.310 nan 0.000 0.533 126 A N 2.183 124.833 122.820 -0.282 0.000 1.935 126 A HA 0.169 4.492 4.320 0.005 0.000 0.214 126 A C 2.254 179.695 177.584 -0.238 0.000 1.178 126 A CA 0.699 52.598 52.037 -0.229 0.000 0.640 126 A CB -0.140 18.717 19.000 -0.238 0.000 0.825 126 A HN 0.512 nan 8.150 nan 0.000 0.447 127 K N -1.934 118.246 120.400 -0.366 0.000 2.276 127 K HA 0.181 4.504 4.320 0.005 0.000 0.198 127 K C -0.460 175.675 176.600 -0.774 0.000 1.052 127 K CA 0.353 56.253 56.287 -0.645 0.000 0.984 127 K CB 0.173 32.065 32.500 -1.014 0.000 0.836 127 K HN 0.525 nan 8.250 nan 0.000 0.490 128 Y N -0.432 119.917 120.300 0.082 0.000 2.621 128 Y HA 0.225 4.778 4.550 0.005 0.000 0.334 128 Y C 1.192 177.217 175.900 0.209 0.000 1.074 128 Y CA -0.960 57.199 58.100 0.097 0.000 1.149 128 Y CB 1.691 40.178 38.460 0.044 0.000 1.302 128 Y HN -0.251 nan 8.280 nan 0.000 0.501 129 S N -0.398 115.428 115.700 0.211 0.000 2.523 129 S HA 0.184 4.657 4.470 0.005 0.000 0.217 129 S C -0.040 174.541 174.600 -0.033 0.000 0.996 129 S CA 0.309 58.596 58.200 0.145 0.000 0.921 129 S CB 0.061 63.294 63.200 0.055 0.000 0.829 129 S HN 0.648 nan 8.310 nan 0.000 0.495 130 S N -0.109 115.306 115.700 -0.474 0.000 2.636 130 S HA 0.479 4.952 4.470 0.005 0.000 0.268 130 S C 0.173 173.824 174.600 -1.581 0.000 1.159 130 S CA -0.783 56.772 58.200 -1.075 0.000 0.815 130 S CB 0.614 63.512 63.200 -0.503 0.000 1.130 130 S HN 0.006 nan 8.310 nan 0.000 0.471 131 L N 1.918 122.147 121.223 -1.657 0.000 2.027 131 L HA 0.287 4.631 4.340 0.005 0.000 0.206 131 L C 2.759 179.201 176.870 -0.712 0.000 1.074 131 L CA 2.695 56.725 54.840 -1.350 0.000 0.745 131 L CB -1.384 39.954 42.059 -1.202 0.000 0.898 131 L HN 1.009 nan 8.230 nan 0.000 0.433 132 A N -0.460 122.046 122.820 -0.523 0.000 1.903 132 A HA -0.358 3.965 4.320 0.005 0.000 0.219 132 A C 2.364 179.752 177.584 -0.326 0.000 1.191 132 A CA 2.340 54.180 52.037 -0.329 0.000 0.638 132 A CB -0.991 17.865 19.000 -0.241 0.000 0.823 132 A HN 0.692 nan 8.150 nan 0.000 0.451 133 E N -0.470 119.521 120.200 -0.349 0.000 2.072 133 E HA -0.081 4.272 4.350 0.005 0.000 0.191 133 E C 2.145 178.455 176.600 -0.482 0.000 0.985 133 E CA 1.001 57.210 56.400 -0.319 0.000 0.801 133 E CB -0.267 29.321 29.700 -0.187 0.000 0.750 133 E HN 0.543 nan 8.360 nan 0.000 0.452 134 A N 1.291 123.818 122.820 -0.488 0.000 1.930 134 A HA -0.025 4.298 4.320 0.005 0.000 0.217 134 A C 2.415 179.759 177.584 -0.400 0.000 1.175 134 A CA 1.504 53.235 52.037 -0.510 0.000 0.627 134 A CB -0.747 18.209 19.000 -0.074 0.000 0.815 134 A HN 0.407 nan 8.150 nan 0.000 0.443 135 A N 0.194 122.814 122.820 -0.333 0.000 2.093 135 A HA -0.117 4.206 4.320 0.005 0.000 0.222 135 A C 2.141 179.534 177.584 -0.318 0.000 1.162 135 A CA 2.273 54.181 52.037 -0.216 0.000 0.655 135 A CB -0.653 18.266 19.000 -0.135 0.000 0.805 135 A HN 1.126 nan 8.150 nan 0.000 0.461 136 S N -2.131 113.250 115.700 -0.531 0.000 2.629 136 S HA 0.273 4.746 4.470 0.005 0.000 0.236 136 S C 0.259 174.611 174.600 -0.413 0.000 1.010 136 S CA -0.601 57.158 58.200 -0.736 0.000 0.981 136 S CB 0.342 62.983 63.200 -0.932 0.000 0.919 136 S HN 0.306 nan 8.310 nan 0.000 0.514 137 K N 1.319 121.508 120.400 -0.352 0.000 2.138 137 K HA 0.640 4.963 4.320 0.005 0.000 0.263 137 K C 1.132 177.679 176.600 -0.089 0.000 0.965 137 K CA 0.069 56.207 56.287 -0.248 0.000 0.868 137 K CB 1.478 33.708 32.500 -0.450 0.000 1.083 137 K HN 0.112 nan 8.250 nan 0.000 0.443 138 A N 2.161 124.975 122.820 -0.010 0.000 1.948 138 A HA -0.213 4.111 4.320 0.005 0.000 0.220 138 A C 1.068 178.707 177.584 0.092 0.000 1.177 138 A CA 2.296 54.359 52.037 0.044 0.000 0.636 138 A CB -0.420 18.616 19.000 0.061 0.000 0.815 138 A HN 0.804 nan 8.150 nan 0.000 0.449 139 D N -1.644 118.843 120.400 0.146 0.000 2.388 139 D HA 0.250 4.894 4.640 0.005 0.000 0.221 139 D C 1.240 177.739 176.300 0.332 0.000 1.133 139 D CA 0.573 54.721 54.000 0.247 0.000 0.831 139 D CB -0.659 40.299 40.800 0.263 0.000 0.962 139 D HN 0.226 nan 8.370 nan 0.000 0.502 140 G N 0.197 109.117 108.800 0.200 0.000 2.408 140 G HA2 0.135 4.098 3.960 0.005 0.000 0.215 140 G HA3 0.135 4.098 3.960 0.005 0.000 0.215 140 G C 0.580 175.666 174.900 0.310 0.000 1.156 140 G CA 0.197 45.401 45.100 0.174 0.000 0.793 140 G HN 0.306 nan 8.290 nan 0.000 0.535 141 L N 0.057 121.416 121.223 0.227 0.000 2.362 141 L HA 0.769 5.112 4.340 0.005 0.000 0.271 141 L C -0.463 176.389 176.870 -0.030 0.000 1.002 141 L CA -1.104 53.849 54.840 0.189 0.000 0.818 141 L CB 2.456 44.573 42.059 0.097 0.000 1.298 141 L HN 0.017 nan 8.230 nan 0.000 0.420 142 A N 2.491 125.209 122.820 -0.171 0.000 2.343 142 A HA 0.861 5.185 4.320 0.005 0.000 0.316 142 A C -0.942 176.507 177.584 -0.226 0.000 1.104 142 A CA -0.539 51.247 52.037 -0.419 0.000 0.768 142 A CB 1.692 20.058 19.000 -1.055 0.000 1.213 142 A HN 0.408 nan 8.150 nan 0.000 0.456 143 V N 3.681 123.361 119.914 -0.389 0.000 2.482 143 V HA 0.334 4.458 4.120 0.005 0.000 0.295 143 V C -0.414 175.560 176.094 -0.200 0.000 1.026 143 V CA -0.232 61.828 62.300 -0.400 0.000 0.856 143 V CB 1.359 32.635 31.823 -0.911 0.000 1.001 143 V HN 0.775 nan 8.190 nan 0.000 0.424 144 I N 4.058 124.621 120.570 -0.011 0.000 2.396 144 I HA 0.490 4.663 4.170 0.005 0.000 0.289 144 I C 1.091 177.330 176.117 0.204 0.000 1.056 144 I CA 0.415 61.765 61.300 0.084 0.000 1.365 144 I CB 0.924 38.966 38.000 0.070 0.000 1.407 144 I HN 0.742 nan 8.210 nan 0.000 0.509 145 G N 5.754 114.747 108.800 0.321 0.000 2.343 145 G HA2 0.580 4.543 3.960 0.005 0.000 0.319 145 G HA3 0.580 4.543 3.960 0.005 0.000 0.319 145 G C -0.806 174.241 174.900 0.246 0.000 1.126 145 G CA -0.319 45.026 45.100 0.408 0.000 0.889 145 G HN 0.378 nan 8.290 nan 0.000 0.457 146 V N 3.986 124.036 119.914 0.227 0.000 2.409 146 V HA 0.273 4.396 4.120 0.005 0.000 0.290 146 V C 0.307 176.496 176.094 0.160 0.000 1.017 146 V CA -0.712 61.678 62.300 0.151 0.000 0.841 146 V CB 1.337 33.232 31.823 0.120 0.000 1.003 146 V HN 0.661 nan 8.190 nan 0.000 0.426 147 L N 5.739 127.015 121.223 0.087 0.000 2.513 147 L HA 0.254 4.597 4.340 0.005 0.000 0.272 147 L C 0.109 177.021 176.870 0.070 0.000 1.187 147 L CA 0.727 55.575 54.840 0.015 0.000 0.895 147 L CB 0.218 42.079 42.059 -0.329 0.000 1.147 147 L HN 0.558 nan 8.230 nan 0.000 0.483 148 M N 5.091 124.817 119.600 0.209 0.000 2.101 148 M HA 0.343 4.826 4.480 0.005 0.000 0.340 148 M C -0.322 176.166 176.300 0.314 0.000 1.057 148 M CA -0.193 55.260 55.300 0.255 0.000 0.984 148 M CB 1.600 34.395 32.600 0.325 0.000 1.560 148 M HN 0.387 nan 8.290 nan 0.000 0.435 149 K N 3.118 123.688 120.400 0.283 0.000 2.213 149 K HA 0.450 4.773 4.320 0.005 0.000 0.270 149 K C -0.976 175.747 176.600 0.205 0.000 1.002 149 K CA -0.537 55.953 56.287 0.338 0.000 0.868 149 K CB 1.726 34.428 32.500 0.336 0.000 1.093 149 K HN 0.599 nan 8.250 nan 0.000 0.454 150 V N 4.589 124.605 119.914 0.171 0.000 2.585 150 V HA 0.464 4.587 4.120 0.005 0.000 0.296 150 V C 0.384 176.525 176.094 0.079 0.000 1.035 150 V CA 1.525 63.888 62.300 0.105 0.000 1.084 150 V CB 0.419 32.295 31.823 0.088 0.000 0.953 150 V HN 1.082 nan 8.190 nan 0.000 0.483 151 G N 5.252 114.086 108.800 0.056 0.000 2.825 151 G HA2 0.191 4.154 3.960 0.005 0.000 0.100 151 G HA3 0.191 4.154 3.960 0.005 0.000 0.100 151 G C -0.479 174.438 174.900 0.028 0.000 1.195 151 G CA -0.487 44.640 45.100 0.044 0.000 1.317 151 G HN 0.612 nan 8.290 nan 0.000 0.632 152 E N 0.642 120.860 120.200 0.029 0.000 2.373 152 E HA 0.503 4.856 4.350 0.005 0.000 0.263 152 E C 0.389 176.998 176.600 0.015 0.000 1.073 152 E CA -0.024 56.388 56.400 0.019 0.000 0.894 152 E CB 1.510 31.223 29.700 0.022 0.000 1.008 152 E HN 0.645 nan 8.360 nan 0.000 0.420 153 A N 2.761 125.582 122.820 0.003 0.000 2.498 153 A HA 0.000 4.324 4.320 0.005 0.000 0.239 153 A C 0.209 177.800 177.584 0.013 0.000 1.068 153 A CA -0.202 51.831 52.037 -0.007 0.000 0.766 153 A CB 0.108 19.096 19.000 -0.020 0.000 1.003 153 A HN 0.507 nan 8.150 nan 0.000 0.497 154 N N 2.826 121.537 118.700 0.018 0.000 2.462 154 N HA 0.284 5.027 4.740 0.005 0.000 0.242 154 N C -1.814 173.728 175.510 0.053 0.000 1.010 154 N CA -2.261 50.817 53.050 0.047 0.000 0.939 154 N CB 1.282 39.813 38.487 0.073 0.000 1.127 154 N HN 0.234 nan 8.380 nan 0.000 0.509 155 P HA -0.155 nan 4.420 nan 0.000 0.216 155 P C 0.774 178.136 177.300 0.103 0.000 1.150 155 P CA 1.218 64.355 63.100 0.062 0.000 0.837 155 P CB 0.422 32.154 31.700 0.053 0.000 0.786 156 K N -0.280 120.197 120.400 0.129 0.000 2.280 156 K HA -0.023 4.301 4.320 0.005 0.000 0.202 156 K C 2.018 178.781 176.600 0.270 0.000 1.047 156 K CA 0.741 57.148 56.287 0.199 0.000 0.942 156 K CB -0.773 31.840 32.500 0.187 0.000 0.739 156 K HN 0.331 nan 8.250 nan 0.000 0.457 157 L N 0.883 122.228 121.223 0.204 0.000 2.551 157 L HA -0.104 4.239 4.340 0.005 0.000 0.228 157 L C 2.462 179.421 176.870 0.149 0.000 1.153 157 L CA 0.327 55.289 54.840 0.204 0.000 0.851 157 L CB -0.266 41.858 42.059 0.109 0.000 0.959 157 L HN 0.104 nan 8.230 nan 0.000 0.451 158 Q N 1.274 121.146 119.800 0.121 0.000 2.020 158 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 158 Q C 2.163 178.194 176.000 0.052 0.000 0.982 158 Q CA 1.830 57.671 55.803 0.063 0.000 0.838 158 Q CB -0.113 28.659 28.738 0.056 0.000 0.899 158 Q HN 0.254 nan 8.270 nan 0.000 0.423 159 K N -0.761 119.672 120.400 0.055 0.000 2.044 159 K HA -0.160 4.164 4.320 0.005 0.000 0.210 159 K C 1.903 178.523 176.600 0.033 0.000 1.049 159 K CA 1.710 57.970 56.287 -0.044 0.000 0.927 159 K CB -0.194 32.205 32.500 -0.169 0.000 0.713 159 K HN 0.174 nan 8.250 nan 0.000 0.443 160 V N 1.674 121.692 119.914 0.172 0.000 2.295 160 V HA -0.267 3.856 4.120 0.005 0.000 0.246 160 V C 2.346 178.546 176.094 0.176 0.000 1.049 160 V CA 1.725 64.246 62.300 0.369 0.000 1.024 160 V CB -0.357 31.753 31.823 0.478 0.000 0.648 160 V HN 0.324 nan 8.190 nan 0.000 0.447 161 L N -0.339 120.935 121.223 0.084 0.000 2.093 161 L HA -0.146 4.197 4.340 0.005 0.000 0.208 161 L C 2.243 179.083 176.870 -0.050 0.000 1.085 161 L CA 1.295 56.117 54.840 -0.029 0.000 0.755 161 L CB -0.688 41.321 42.059 -0.084 0.000 0.904 161 L HN 0.311 nan 8.230 nan 0.000 0.435 162 D N 0.186 120.574 120.400 -0.020 0.000 2.263 162 D HA -0.123 4.520 4.640 0.005 0.000 0.208 162 D C 2.040 178.318 176.300 -0.035 0.000 0.971 162 D CA 1.265 55.244 54.000 -0.035 0.000 0.867 162 D CB 0.151 40.932 40.800 -0.032 0.000 0.929 162 D HN 0.331 nan 8.370 nan 0.000 0.492 163 A N -0.102 122.715 122.820 -0.005 0.000 2.095 163 A HA 0.088 4.411 4.320 0.005 0.000 0.212 163 A C 2.192 179.740 177.584 -0.060 0.000 1.162 163 A CA -0.022 52.027 52.037 0.019 0.000 0.753 163 A CB -0.293 18.831 19.000 0.206 0.000 0.840 163 A HN 0.158 nan 8.150 nan 0.000 0.468 164 L N 0.064 121.200 121.223 -0.145 0.000 2.043 164 L HA -0.317 4.027 4.340 0.005 0.000 0.212 164 L C 2.798 179.578 176.870 -0.150 0.000 1.075 164 L CA 1.835 56.536 54.840 -0.232 0.000 0.752 164 L CB -0.856 41.020 42.059 -0.306 0.000 0.891 164 L HN 0.616 nan 8.230 nan 0.000 0.432 165 Q N 0.767 120.503 119.800 -0.107 0.000 2.308 165 Q HA -0.190 4.153 4.340 0.005 0.000 0.209 165 Q C 1.950 177.912 176.000 -0.064 0.000 0.985 165 Q CA 1.857 57.612 55.803 -0.079 0.000 0.881 165 Q CB -0.762 27.938 28.738 -0.064 0.000 0.917 165 Q HN 0.430 nan 8.270 nan 0.000 0.443 166 A N 0.924 123.709 122.820 -0.059 0.000 2.167 166 A HA 0.241 4.565 4.320 0.005 0.000 0.214 166 A C 1.356 178.913 177.584 -0.046 0.000 1.151 166 A CA 0.741 52.752 52.037 -0.042 0.000 0.735 166 A CB -0.272 18.714 19.000 -0.024 0.000 0.802 166 A HN 0.650 nan 8.150 nan 0.000 0.467 167 I N -5.285 115.244 120.570 -0.069 0.000 2.860 167 I HA 0.471 4.644 4.170 0.005 0.000 0.331 167 I C 0.598 176.666 176.117 -0.083 0.000 1.447 167 I CA -0.461 60.798 61.300 -0.069 0.000 0.847 167 I CB 0.669 38.626 38.000 -0.072 0.000 1.938 167 I HN -0.172 nan 8.210 nan 0.000 0.564 168 K N 1.695 122.052 120.400 -0.071 0.000 2.097 168 K HA 0.070 4.393 4.320 0.005 0.000 0.205 168 K C 0.800 177.368 176.600 -0.052 0.000 1.050 168 K CA 1.913 58.159 56.287 -0.068 0.000 0.938 168 K CB -0.025 32.441 32.500 -0.058 0.000 0.718 168 K HN 0.734 nan 8.250 nan 0.000 0.442 169 T N -1.634 112.893 114.554 -0.045 0.000 2.918 169 T HA 0.297 4.651 4.350 0.005 0.000 0.286 169 T C -0.506 174.168 174.700 -0.043 0.000 1.026 169 T CA -1.097 60.980 62.100 -0.038 0.000 1.031 169 T CB 1.611 70.460 68.868 -0.031 0.000 1.046 169 T HN 0.031 nan 8.240 nan 0.000 0.479 170 K N 0.437 120.810 120.400 -0.045 0.000 2.504 170 K HA 0.224 4.547 4.320 0.005 0.000 0.278 170 K C 1.444 178.014 176.600 -0.051 0.000 1.025 170 K CA 1.489 57.742 56.287 -0.057 0.000 1.093 170 K CB -0.722 31.743 32.500 -0.059 0.000 0.873 170 K HN 1.111 nan 8.250 nan 0.000 0.483 171 G N 3.215 111.981 108.800 -0.057 0.000 2.241 171 G HA2 -0.261 3.702 3.960 0.005 0.000 0.244 171 G HA3 -0.261 3.702 3.960 0.005 0.000 0.244 171 G C -0.159 174.720 174.900 -0.035 0.000 0.998 171 G CA 0.052 45.127 45.100 -0.043 0.000 0.621 171 G HN 0.603 nan 8.290 nan 0.000 0.519 172 K N 1.322 121.699 120.400 -0.038 0.000 2.326 172 K HA 0.474 4.797 4.320 0.005 0.000 0.275 172 K C 0.831 177.413 176.600 -0.029 0.000 1.018 172 K CA 0.242 56.510 56.287 -0.032 0.000 0.962 172 K CB 0.497 32.975 32.500 -0.036 0.000 0.953 172 K HN 0.713 nan 8.250 nan 0.000 0.475 173 R N -0.124 120.365 120.500 -0.018 0.000 2.817 173 R HA 0.829 5.172 4.340 0.005 0.000 0.268 173 R C -1.620 174.680 176.300 0.000 0.000 1.027 173 R CA -1.197 54.897 56.100 -0.010 0.000 0.928 173 R CB 1.685 31.982 30.300 -0.005 0.000 1.228 173 R HN 0.546 nan 8.270 nan 0.000 0.469 174 A N 0.633 123.462 122.820 0.015 0.000 2.605 174 A HA 0.624 4.947 4.320 0.005 0.000 0.294 174 A C -2.978 174.641 177.584 0.059 0.000 1.062 174 A CA -1.511 50.544 52.037 0.030 0.000 0.682 174 A CB 1.834 20.850 19.000 0.027 0.000 1.278 174 A HN 0.515 nan 8.150 nan 0.000 0.410 175 P HA 0.439 nan 4.420 nan 0.000 0.269 175 P C -1.009 176.373 177.300 0.137 0.000 1.215 175 P CA 0.369 63.510 63.100 0.069 0.000 0.780 175 P CB 0.162 31.884 31.700 0.036 0.000 0.898 176 F N 1.943 121.857 119.950 -0.060 0.000 2.941 176 F HA 0.385 4.915 4.527 0.005 0.000 0.359 176 F C -0.784 174.977 175.800 -0.064 0.000 1.231 176 F CA -0.017 57.941 58.000 -0.070 0.000 1.089 176 F CB 0.771 39.705 39.000 -0.110 0.000 1.407 176 F HN 0.316 nan 8.300 nan 0.000 0.538 177 T N 1.247 115.777 114.554 -0.040 0.000 2.907 177 T HA 0.359 4.713 4.350 0.005 0.000 0.290 177 T C 0.068 174.791 174.700 0.040 0.000 1.066 177 T CA -0.768 61.354 62.100 0.036 0.000 1.012 177 T CB 1.710 70.595 68.868 0.028 0.000 1.184 177 T HN 0.794 nan 8.240 nan 0.000 0.522 178 N N 0.113 118.885 118.700 0.120 0.000 2.708 178 N HA -0.191 4.553 4.740 0.005 0.000 0.255 178 N C -1.342 174.314 175.510 0.244 0.000 1.046 178 N CA 0.037 53.170 53.050 0.140 0.000 0.715 178 N CB -0.945 37.585 38.487 0.072 0.000 0.895 178 N HN 0.658 nan 8.380 nan 0.000 0.545 179 F N 1.439 121.488 119.950 0.165 0.000 2.588 179 F HA 0.371 4.901 4.527 0.005 0.000 0.314 179 F C -1.316 174.706 175.800 0.369 0.000 1.134 179 F CA -1.001 57.141 58.000 0.237 0.000 0.961 179 F CB 1.504 40.678 39.000 0.290 0.000 1.239 179 F HN 0.038 nan 8.300 nan 0.000 0.448 180 D N 7.714 127.852 120.400 -0.436 0.000 2.441 180 D HA 0.414 5.057 4.640 0.005 0.000 0.231 180 D C -2.209 173.768 176.300 -0.537 0.000 1.073 180 D CA -2.605 51.250 54.000 -0.241 0.000 0.850 180 D CB 2.083 42.829 40.800 -0.090 0.000 1.062 180 D HN 0.266 nan 8.370 nan 0.000 0.524 181 P HA -0.015 nan 4.420 nan 0.000 0.249 181 P C 0.899 178.162 177.300 -0.062 0.000 1.241 181 P CA 0.212 63.175 63.100 -0.228 0.000 0.781 181 P CB 0.005 31.596 31.700 -0.182 0.000 1.088 182 S N -0.625 115.146 115.700 0.117 0.000 2.474 182 S HA -0.103 4.370 4.470 0.005 0.000 0.235 182 S C 1.722 176.299 174.600 -0.037 0.000 0.997 182 S CA 1.432 59.669 58.200 0.061 0.000 0.949 182 S CB -1.816 61.339 63.200 -0.075 0.000 0.766 182 S HN 0.305 nan 8.310 nan 0.000 0.517 183 T N -0.058 114.438 114.554 -0.097 0.000 3.113 183 T HA 0.223 4.576 4.350 0.005 0.000 0.263 183 T C 1.438 176.143 174.700 0.009 0.000 1.143 183 T CA 0.416 62.476 62.100 -0.066 0.000 1.090 183 T CB -0.550 68.251 68.868 -0.110 0.000 0.922 183 T HN 0.448 nan 8.240 nan 0.000 0.521 184 L N -0.072 121.160 121.223 0.015 0.000 2.477 184 L HA 0.310 4.653 4.340 0.005 0.000 0.220 184 L C 0.526 177.432 176.870 0.060 0.000 1.106 184 L CA -0.180 54.707 54.840 0.079 0.000 0.851 184 L CB -0.106 41.986 42.059 0.055 0.000 0.994 184 L HN 0.242 nan 8.230 nan 0.000 0.462 185 L N 1.478 122.717 121.223 0.025 0.000 2.417 185 L HA 0.285 4.628 4.340 0.005 0.000 0.268 185 L C -1.759 175.120 176.870 0.015 0.000 1.158 185 L CA -1.307 53.546 54.840 0.021 0.000 0.819 185 L CB -0.222 41.841 42.059 0.007 0.000 1.112 185 L HN -0.114 nan 8.230 nan 0.000 0.458 186 P HA 0.105 nan 4.420 nan 0.000 0.274 186 P C 0.468 177.756 177.300 -0.020 0.000 1.256 186 P CA -0.359 62.741 63.100 -0.000 0.000 0.795 186 P CB 0.723 32.415 31.700 -0.013 0.000 1.038 187 S N -1.061 114.624 115.700 -0.025 0.000 2.496 187 S HA 0.003 4.476 4.470 0.005 0.000 0.224 187 S C 1.044 175.615 174.600 -0.047 0.000 0.996 187 S CA 0.148 58.329 58.200 -0.032 0.000 0.927 187 S CB -0.448 62.738 63.200 -0.024 0.000 0.774 187 S HN 0.489 nan 8.310 nan 0.000 0.524 188 S N 0.686 116.347 115.700 -0.065 0.000 2.554 188 S HA 0.535 5.009 4.470 0.005 0.000 0.278 188 S C 0.199 174.749 174.600 -0.083 0.000 1.242 188 S CA -0.792 57.353 58.200 -0.091 0.000 1.051 188 S CB 0.884 63.996 63.200 -0.145 0.000 0.986 188 S HN 0.330 nan 8.310 nan 0.000 0.502 189 L N 3.276 124.461 121.223 -0.063 0.000 2.769 189 L HA 0.398 4.742 4.340 0.005 0.000 0.240 189 L C -0.218 176.686 176.870 0.057 0.000 1.163 189 L CA 0.223 55.057 54.840 -0.010 0.000 0.962 189 L CB -0.530 41.532 42.059 0.006 0.000 1.258 189 L HN 0.618 nan 8.230 nan 0.000 0.513 190 D N 1.275 121.612 120.400 -0.104 0.000 2.488 190 D HA 0.199 4.842 4.640 0.005 0.000 0.238 190 D C -0.063 176.130 176.300 -0.178 0.000 1.138 190 D CA 0.739 54.600 54.000 -0.232 0.000 0.873 190 D CB 0.481 40.855 40.800 -0.711 0.000 1.183 190 D HN 0.134 nan 8.370 nan 0.000 0.458 191 F N -0.764 119.080 119.950 -0.177 0.000 2.645 191 F HA 0.600 5.131 4.527 0.006 0.000 0.310 191 F C -1.377 174.405 175.800 -0.030 0.000 1.102 191 F CA -1.427 56.490 58.000 -0.138 0.000 0.952 191 F CB 1.038 40.024 39.000 -0.023 0.000 1.326 191 F HN 0.117 nan 8.300 nan 0.000 0.456 192 W N 1.701 123.224 121.300 0.372 0.000 2.438 192 W HA 0.575 5.238 4.660 0.005 0.000 0.324 192 W C -0.817 175.964 176.519 0.437 0.000 1.119 192 W CA -0.645 56.867 57.345 0.278 0.000 1.221 192 W CB 2.164 31.764 29.460 0.232 0.000 1.253 192 W HN 0.657 nan 8.180 nan 0.000 0.555 193 T N 1.398 116.297 114.554 0.575 0.000 2.912 193 T HA 0.733 5.086 4.350 0.005 0.000 0.288 193 T C -1.150 173.826 174.700 0.460 0.000 1.030 193 T CA -0.595 61.782 62.100 0.462 0.000 1.020 193 T CB 2.290 71.335 68.868 0.295 0.000 1.056 193 T HN 0.336 nan 8.240 nan 0.000 0.480 194 Y N -1.131 119.320 120.300 0.252 0.000 2.641 194 Y HA 0.654 5.208 4.550 0.006 0.000 0.333 194 Y C -3.410 172.640 175.900 0.250 0.000 1.174 194 Y CA -2.833 55.389 58.100 0.205 0.000 1.057 194 Y CB 0.487 39.049 38.460 0.169 0.000 1.322 194 Y HN 0.446 nan 8.280 nan 0.000 0.457 195 P HA 0.495 nan 4.420 nan 0.000 0.282 195 P C -0.360 177.058 177.300 0.196 0.000 1.262 195 P CA 0.610 63.773 63.100 0.105 0.000 0.773 195 P CB 1.784 33.567 31.700 0.138 0.000 0.879 196 G N 1.862 110.767 108.800 0.174 0.000 2.827 196 G HA2 0.600 4.563 3.960 0.005 0.000 0.202 196 G HA3 0.600 4.563 3.960 0.005 0.000 0.202 196 G C -1.066 174.014 174.900 0.299 0.000 1.185 196 G CA -0.222 45.081 45.100 0.338 0.000 0.920 196 G HN 0.684 nan 8.290 nan 0.000 0.550 197 S N -1.270 114.696 115.700 0.443 0.000 2.651 197 S HA 0.694 5.168 4.470 0.005 0.000 0.279 197 S C -0.492 174.298 174.600 0.318 0.000 1.148 197 S CA -0.752 57.610 58.200 0.270 0.000 0.837 197 S CB 1.155 64.468 63.200 0.188 0.000 1.138 197 S HN 0.702 nan 8.310 nan 0.000 0.478 198 L N 1.849 123.142 121.223 0.117 0.000 2.559 198 L HA 0.126 4.469 4.340 0.005 0.000 0.282 198 L C 1.904 178.794 176.870 0.033 0.000 1.232 198 L CA 0.422 55.272 54.840 0.017 0.000 0.885 198 L CB 0.476 42.411 42.059 -0.207 0.000 1.131 198 L HN 1.118 nan 8.230 nan 0.000 0.498 199 T N -1.834 112.775 114.554 0.092 0.000 3.129 199 T HA 0.069 4.422 4.350 0.005 0.000 0.251 199 T C 0.173 174.932 174.700 0.098 0.000 1.117 199 T CA 0.031 62.209 62.100 0.130 0.000 1.034 199 T CB -0.388 68.591 68.868 0.185 0.000 0.968 199 T HN 0.791 nan 8.240 nan 0.000 0.526 200 H N -2.618 116.323 119.070 -0.214 0.000 2.985 200 H HA 0.699 5.258 4.556 0.005 0.000 0.360 200 H C -3.462 171.102 175.328 -1.273 0.000 1.221 200 H CA -2.864 52.624 56.048 -0.934 0.000 1.121 200 H CB 0.041 29.293 29.762 -0.851 0.000 1.854 200 H HN -0.229 nan 8.280 nan 0.000 0.551 201 P HA -0.067 nan 4.420 nan 0.000 0.261 201 P C -1.829 174.711 177.300 -1.267 0.000 1.165 201 P CA -0.502 61.404 63.100 -1.991 0.000 0.759 201 P CB 0.401 30.389 31.700 -2.854 0.000 0.772 202 P HA 0.081 nan 4.420 nan 0.000 0.253 202 P C 0.363 177.073 177.300 -0.983 0.000 1.260 202 P CA 0.214 62.570 63.100 -1.240 0.000 0.800 202 P CB 0.058 31.045 31.700 -1.189 0.000 1.162 203 L N -3.629 117.142 121.223 -0.753 0.000 4.429 203 L HA -0.246 4.097 4.340 0.005 0.000 0.422 203 L C -0.157 176.624 176.870 -0.149 0.000 1.149 203 L CA 0.077 54.682 54.840 -0.392 0.000 0.972 203 L CB -2.591 39.273 42.059 -0.325 0.000 2.059 203 L HN 0.035 nan 8.230 nan 0.000 0.870 204 Y N 1.069 121.297 120.300 -0.120 0.000 2.811 204 Y HA -0.004 4.549 4.550 0.005 0.000 0.334 204 Y C 1.544 177.430 175.900 -0.023 0.000 1.247 204 Y CA -0.075 57.988 58.100 -0.061 0.000 1.526 204 Y CB 0.107 38.519 38.460 -0.080 0.000 1.284 204 Y HN 0.136 nan 8.280 nan 0.000 0.586 205 E N 1.389 121.692 120.200 0.171 0.000 2.122 205 E HA 0.134 4.487 4.350 0.005 0.000 0.288 205 E C 0.054 176.705 176.600 0.084 0.000 1.260 205 E CA 0.038 56.513 56.400 0.124 0.000 1.344 205 E CB -0.099 29.669 29.700 0.113 0.000 1.337 205 E HN 0.616 nan 8.360 nan 0.000 0.484 206 S N -0.842 114.899 115.700 0.068 0.000 2.666 206 S HA 0.148 4.621 4.470 0.005 0.000 0.239 206 S C 0.409 175.005 174.600 -0.006 0.000 1.031 206 S CA -0.429 57.783 58.200 0.020 0.000 1.015 206 S CB 0.636 63.836 63.200 0.001 0.000 0.981 206 S HN 0.057 nan 8.310 nan 0.000 0.547 207 V N 2.617 122.499 119.914 -0.053 0.000 2.384 207 V HA 0.447 4.570 4.120 0.005 0.000 0.287 207 V C -0.298 175.647 176.094 -0.248 0.000 1.020 207 V CA -0.390 61.757 62.300 -0.257 0.000 0.850 207 V CB 1.427 32.910 31.823 -0.566 0.000 0.987 207 V HN 0.270 nan 8.190 nan 0.000 0.436 208 T N 4.877 119.299 114.554 -0.221 0.000 2.762 208 T HA 0.295 4.649 4.350 0.005 0.000 0.303 208 T C -0.449 174.088 174.700 -0.272 0.000 0.977 208 T CA -0.087 61.924 62.100 -0.149 0.000 0.961 208 T CB 0.040 68.932 68.868 0.040 0.000 0.944 208 T HN 0.556 nan 8.240 nan 0.000 0.481 209 W N 3.783 124.905 121.300 -0.297 0.000 2.272 209 W HA 0.444 5.108 4.660 0.006 0.000 0.318 209 W C 0.108 176.558 176.519 -0.114 0.000 1.255 209 W CA -0.947 56.240 57.345 -0.265 0.000 1.200 209 W CB 0.555 29.718 29.460 -0.494 0.000 1.170 209 W HN 0.359 nan 8.180 nan 0.000 0.549 210 I N 6.582 127.264 120.570 0.185 0.000 2.428 210 I HA 0.170 4.343 4.170 0.005 0.000 0.279 210 I C -0.595 175.669 176.117 0.245 0.000 1.040 210 I CA -0.904 60.474 61.300 0.131 0.000 1.171 210 I CB 0.105 38.019 38.000 -0.144 0.000 1.312 210 I HN 0.171 nan 8.210 nan 0.000 0.470 211 I N 4.920 125.705 120.570 0.358 0.000 2.312 211 I HA 0.213 4.386 4.170 0.005 0.000 0.291 211 I C 0.648 176.949 176.117 0.307 0.000 1.031 211 I CA -0.483 61.011 61.300 0.324 0.000 1.293 211 I CB 0.856 39.098 38.000 0.403 0.000 1.403 211 I HN 0.437 nan 8.210 nan 0.000 0.484 212 C N 6.223 125.625 119.300 0.170 0.000 2.662 212 C HA 0.053 4.516 4.460 0.005 0.000 0.420 212 C C 2.205 177.153 174.990 -0.069 0.000 1.314 212 C CA -0.449 58.593 59.018 0.040 0.000 1.963 212 C CB 0.427 28.179 27.740 0.020 0.000 2.686 212 C HN 0.855 nan 8.230 nan 0.000 0.609 213 K N 1.451 121.635 120.400 -0.360 0.000 2.062 213 K HA -0.037 4.286 4.320 0.005 0.000 0.205 213 K C 0.590 177.029 176.600 -0.269 0.000 1.051 213 K CA 1.171 57.103 56.287 -0.592 0.000 0.941 213 K CB 0.087 31.931 32.500 -1.093 0.000 0.719 213 K HN 0.744 nan 8.250 nan 0.000 0.440 214 E N 1.582 121.651 120.200 -0.218 0.000 2.354 214 E HA 0.022 4.375 4.350 0.005 0.000 0.269 214 E C -0.401 176.160 176.600 -0.066 0.000 1.036 214 E CA -0.429 55.898 56.400 -0.121 0.000 0.876 214 E CB 1.355 30.988 29.700 -0.111 0.000 1.009 214 E HN 0.309 nan 8.360 nan 0.000 0.416 215 S N 2.845 118.518 115.700 -0.045 0.000 2.669 215 S HA 0.576 5.050 4.470 0.005 0.000 0.270 215 S C 0.203 174.820 174.600 0.028 0.000 1.225 215 S CA -0.904 57.278 58.200 -0.031 0.000 0.991 215 S CB 0.655 63.827 63.200 -0.047 0.000 0.987 215 S HN 0.507 nan 8.310 nan 0.000 0.552 216 I N -1.817 118.795 120.570 0.070 0.000 2.693 216 I HA 0.650 4.823 4.170 0.005 0.000 0.303 216 I C 0.090 176.278 176.117 0.119 0.000 1.025 216 I CA -0.917 60.440 61.300 0.094 0.000 1.086 216 I CB 1.894 39.966 38.000 0.121 0.000 1.268 216 I HN 0.561 nan 8.210 nan 0.000 0.440 217 S N 2.146 117.908 115.700 0.104 0.000 2.584 217 S HA 0.517 4.990 4.470 0.005 0.000 0.270 217 S C -0.466 174.197 174.600 0.106 0.000 1.346 217 S CA -0.315 57.945 58.200 0.101 0.000 1.018 217 S CB 1.013 64.257 63.200 0.072 0.000 0.899 217 S HN 0.586 nan 8.310 nan 0.000 0.542 218 V N 2.623 122.589 119.914 0.087 0.000 3.120 218 V HA 0.705 4.828 4.120 0.005 0.000 0.303 218 V C -0.661 175.439 176.094 0.010 0.000 1.238 218 V CA -0.456 61.868 62.300 0.040 0.000 1.008 218 V CB 2.377 34.232 31.823 0.053 0.000 1.064 218 V HN 1.043 nan 8.190 nan 0.000 0.434 219 S N 2.710 118.384 115.700 -0.043 0.000 2.651 219 S HA 0.383 4.856 4.470 0.005 0.000 0.291 219 S C 1.227 175.786 174.600 -0.068 0.000 1.141 219 S CA 0.356 58.531 58.200 -0.042 0.000 1.027 219 S CB 1.513 64.682 63.200 -0.052 0.000 1.043 219 S HN 1.237 nan 8.310 nan 0.000 0.530 220 S N 0.698 116.373 115.700 -0.042 0.000 2.402 220 S HA -0.173 4.300 4.470 0.005 0.000 0.233 220 S C 1.323 175.870 174.600 -0.089 0.000 1.030 220 S CA 1.945 60.119 58.200 -0.044 0.000 1.003 220 S CB -0.623 62.566 63.200 -0.018 0.000 0.813 220 S HN 0.806 nan 8.310 nan 0.000 0.477 221 E N 0.606 120.745 120.200 -0.103 0.000 2.190 221 E HA 0.077 4.431 4.350 0.005 0.000 0.191 221 E C 2.302 178.777 176.600 -0.208 0.000 0.978 221 E CA 0.453 56.777 56.400 -0.127 0.000 0.839 221 E CB -0.221 29.422 29.700 -0.095 0.000 0.787 221 E HN 0.576 nan 8.360 nan 0.000 0.473 222 Q N 0.401 120.056 119.800 -0.241 0.000 2.077 222 Q HA -0.165 4.178 4.340 0.005 0.000 0.206 222 Q C 2.161 177.751 176.000 -0.684 0.000 0.989 222 Q CA 1.226 56.785 55.803 -0.407 0.000 0.853 222 Q CB -0.272 28.257 28.738 -0.348 0.000 0.907 222 Q HN 0.310 nan 8.270 nan 0.000 0.418 223 L N 0.132 121.045 121.223 -0.517 0.000 2.042 223 L HA -0.221 4.122 4.340 0.005 0.000 0.210 223 L C 2.544 179.165 176.870 -0.414 0.000 1.076 223 L CA 0.979 55.527 54.840 -0.487 0.000 0.749 223 L CB -0.699 41.271 42.059 -0.149 0.000 0.893 223 L HN 0.246 nan 8.230 nan 0.000 0.432 224 A N -0.547 122.105 122.820 -0.281 0.000 1.940 224 A HA -0.267 4.056 4.320 0.005 0.000 0.219 224 A C 2.212 179.652 177.584 -0.239 0.000 1.176 224 A CA 1.608 53.526 52.037 -0.199 0.000 0.631 224 A CB -0.471 18.448 19.000 -0.136 0.000 0.814 224 A HN 0.480 nan 8.150 nan 0.000 0.446 225 Q N -1.414 118.195 119.800 -0.318 0.000 2.077 225 Q HA -0.198 4.145 4.340 0.005 0.000 0.206 225 Q C 1.890 177.726 176.000 -0.272 0.000 0.989 225 Q CA 1.681 57.309 55.803 -0.291 0.000 0.853 225 Q CB -0.351 28.186 28.738 -0.336 0.000 0.907 225 Q HN 0.692 nan 8.270 nan 0.000 0.418 226 F N 0.770 120.390 119.950 -0.549 0.000 2.095 226 F HA -0.171 4.360 4.527 0.005 0.000 0.298 226 F C 2.181 177.481 175.800 -0.834 0.000 1.104 226 F CA 1.313 58.734 58.000 -0.965 0.000 1.232 226 F CB -0.596 37.350 39.000 -1.758 0.000 0.987 226 F HN 0.070 nan 8.300 nan 0.000 0.475 227 R N -0.818 119.448 120.500 -0.390 0.000 2.307 227 R HA 0.043 4.387 4.340 0.005 0.000 0.199 227 R C 1.861 178.151 176.300 -0.016 0.000 1.000 227 R CA 0.793 56.849 56.100 -0.073 0.000 1.023 227 R CB -0.518 29.804 30.300 0.036 0.000 0.908 227 R HN 0.086 nan 8.270 nan 0.000 0.473 228 S N 0.774 116.426 115.700 -0.080 0.000 2.527 228 S HA 0.136 4.609 4.470 0.005 0.000 0.222 228 S C 0.830 175.403 174.600 -0.044 0.000 0.985 228 S CA 0.037 58.203 58.200 -0.057 0.000 0.921 228 S CB 0.093 63.241 63.200 -0.086 0.000 0.772 228 S HN 0.177 nan 8.310 nan 0.000 0.529 229 L N 1.905 123.104 121.223 -0.039 0.000 2.467 229 L HA 0.254 4.598 4.340 0.005 0.000 0.270 229 L C -0.516 176.370 176.870 0.026 0.000 1.205 229 L CA 0.001 54.831 54.840 -0.017 0.000 0.828 229 L CB 0.506 42.574 42.059 0.015 0.000 1.101 229 L HN 0.155 nan 8.230 nan 0.000 0.479 230 L N 1.038 122.265 121.223 0.006 0.000 2.346 230 L HA 0.314 4.657 4.340 0.005 0.000 0.276 230 L C 0.862 177.733 176.870 0.001 0.000 1.006 230 L CA -0.365 54.480 54.840 0.008 0.000 0.817 230 L CB 1.850 43.904 42.059 -0.008 0.000 1.272 230 L HN 0.673 nan 8.230 nan 0.000 0.421 231 S N -0.326 115.375 115.700 0.002 0.000 2.501 231 S HA 0.004 4.477 4.470 0.005 0.000 0.220 231 S C 0.655 175.236 174.600 -0.031 0.000 0.997 231 S CA -0.336 57.853 58.200 -0.018 0.000 0.919 231 S CB -0.489 62.705 63.200 -0.011 0.000 0.778 231 S HN 0.784 nan 8.310 nan 0.000 0.523 232 N N 2.413 121.100 118.700 -0.022 0.000 2.424 232 N HA 0.267 5.010 4.740 0.005 0.000 0.257 232 N C 0.226 175.720 175.510 -0.027 0.000 1.250 232 N CA -0.253 52.783 53.050 -0.024 0.000 0.946 232 N CB 1.010 39.487 38.487 -0.016 0.000 1.175 232 N HN 0.219 nan 8.380 nan 0.000 0.477 233 V N -2.824 117.074 119.914 -0.027 0.000 2.904 233 V HA 0.298 4.421 4.120 0.005 0.000 0.305 233 V C 0.597 176.678 176.094 -0.022 0.000 1.067 233 V CA -1.032 61.252 62.300 -0.026 0.000 1.044 233 V CB 0.269 32.077 31.823 -0.025 0.000 1.050 233 V HN 0.762 nan 8.190 nan 0.000 0.475 234 E N 1.304 121.491 120.200 -0.022 0.000 2.708 234 E HA 0.261 4.614 4.350 0.005 0.000 0.260 234 E C 1.272 177.862 176.600 -0.016 0.000 0.937 234 E CA 1.475 57.863 56.400 -0.019 0.000 0.953 234 E CB 0.046 29.734 29.700 -0.019 0.000 0.915 234 E HN 1.365 nan 8.360 nan 0.000 0.487 235 G N 4.029 112.820 108.800 -0.014 0.000 2.349 235 G HA2 -0.219 3.744 3.960 0.005 0.000 0.213 235 G HA3 -0.219 3.744 3.960 0.005 0.000 0.213 235 G C 0.045 174.939 174.900 -0.010 0.000 1.044 235 G CA 0.043 45.136 45.100 -0.012 0.000 0.633 235 G HN 0.608 nan 8.290 nan 0.000 0.506 236 D N 0.836 121.229 120.400 -0.011 0.000 2.363 236 D HA 0.388 5.031 4.640 0.005 0.000 0.240 236 D C 0.791 177.086 176.300 -0.008 0.000 1.236 236 D CA -0.126 53.868 54.000 -0.010 0.000 0.927 236 D CB 0.265 41.058 40.800 -0.011 0.000 1.150 236 D HN 0.453 nan 8.370 nan 0.000 0.458 237 N N -1.037 117.660 118.700 -0.006 0.000 2.415 237 N HA 0.273 5.016 4.740 0.005 0.000 0.248 237 N C -0.778 174.729 175.510 -0.004 0.000 1.271 237 N CA -0.485 52.562 53.050 -0.004 0.000 0.913 237 N CB 0.482 38.968 38.487 -0.001 0.000 1.129 237 N HN 0.386 nan 8.380 nan 0.000 0.444 238 A N 1.425 124.243 122.820 -0.003 0.000 2.477 238 A HA 0.323 4.646 4.320 0.005 0.000 0.246 238 A C -0.660 176.926 177.584 0.002 0.000 1.078 238 A CA -0.236 51.800 52.037 -0.003 0.000 0.770 238 A CB 0.182 19.180 19.000 -0.003 0.000 1.011 238 A HN 0.468 nan 8.150 nan 0.000 0.494 239 V N 5.181 125.097 119.914 0.004 0.000 2.443 239 V HA 0.242 4.365 4.120 0.005 0.000 0.272 239 V C -2.566 173.538 176.094 0.018 0.000 1.002 239 V CA -1.340 60.966 62.300 0.010 0.000 0.840 239 V CB 1.110 32.936 31.823 0.005 0.000 1.042 239 V HN 0.772 nan 8.190 nan 0.000 0.446 240 P HA 0.145 nan 4.420 nan 0.000 0.268 240 P C 0.033 177.377 177.300 0.074 0.000 1.208 240 P CA 0.115 63.244 63.100 0.047 0.000 0.777 240 P CB 0.517 32.245 31.700 0.047 0.000 0.875 241 M N 2.562 122.244 119.600 0.137 0.000 2.974 241 M HA 0.067 4.550 4.480 0.005 0.000 0.301 241 M C 1.492 178.004 176.300 0.353 0.000 1.409 241 M CA 0.237 55.665 55.300 0.214 0.000 1.515 241 M CB -0.150 32.683 32.600 0.389 0.000 1.163 241 M HN 0.442 nan 8.290 nan 0.000 0.520 242 Q N 1.836 121.733 119.800 0.162 0.000 2.096 242 Q HA -0.153 4.190 4.340 0.005 0.000 0.204 242 Q C -0.311 175.928 176.000 0.398 0.000 0.982 242 Q CA 1.741 57.685 55.803 0.235 0.000 0.850 242 Q CB 0.281 29.094 28.738 0.125 0.000 0.901 242 Q HN 0.784 nan 8.270 nan 0.000 0.422 243 H N -3.524 115.611 119.070 0.108 0.000 3.024 243 H HA 0.367 4.926 4.556 0.005 0.000 0.324 243 H C -1.281 173.667 175.328 -0.634 0.000 1.347 243 H CA -0.628 55.273 56.048 -0.245 0.000 1.182 243 H CB 0.183 29.901 29.762 -0.073 0.000 1.889 243 H HN 0.113 nan 8.280 nan 0.000 0.528 244 N N 0.580 118.823 118.700 -0.761 0.000 2.228 244 N HA 0.041 4.784 4.740 0.005 0.000 0.237 244 N C -1.428 173.771 175.510 -0.518 0.000 1.382 244 N CA -0.263 51.927 53.050 -1.432 0.000 0.787 244 N CB -0.913 36.801 38.487 -1.287 0.000 1.320 244 N HN 0.879 nan 8.380 nan 0.000 0.507 245 N N -0.183 118.435 118.700 -0.137 0.000 2.473 245 N HA 0.307 5.050 4.740 0.005 0.000 0.291 245 N C -0.530 175.080 175.510 0.167 0.000 1.083 245 N CA -0.888 52.194 53.050 0.053 0.000 0.951 245 N CB 1.852 40.291 38.487 -0.079 0.000 1.164 245 N HN 0.154 nan 8.380 nan 0.000 0.480 246 R N 1.843 122.431 120.500 0.147 0.000 2.532 246 R HA 0.432 4.775 4.340 0.005 0.000 0.295 246 R C -2.565 173.736 176.300 0.002 0.000 0.968 246 R CA -1.943 54.215 56.100 0.097 0.000 0.916 246 R CB 0.924 31.335 30.300 0.186 0.000 1.124 246 R HN 0.460 nan 8.270 nan 0.000 0.463 247 P HA -0.068 nan 4.420 nan 0.000 0.266 247 P C -0.482 176.800 177.300 -0.030 0.000 1.186 247 P CA 0.265 63.365 63.100 0.000 0.000 0.767 247 P CB 0.378 32.053 31.700 -0.042 0.000 0.820 248 T N 0.596 115.129 114.554 -0.035 0.000 2.855 248 T HA 0.158 4.512 4.350 0.005 0.000 0.314 248 T C 0.076 174.725 174.700 -0.086 0.000 1.077 248 T CA -0.498 61.543 62.100 -0.099 0.000 1.095 248 T CB 0.215 69.013 68.868 -0.116 0.000 0.987 248 T HN 0.262 nan 8.240 nan 0.000 0.546 249 Q N 0.974 120.713 119.800 -0.102 0.000 2.399 249 Q HA 0.480 4.823 4.340 0.005 0.000 0.276 249 Q C -2.590 173.368 176.000 -0.070 0.000 1.098 249 Q CA -2.501 53.263 55.803 -0.065 0.000 0.827 249 Q CB 1.371 30.087 28.738 -0.038 0.000 1.386 249 Q HN 0.572 nan 8.270 nan 0.000 0.443 250 P HA 0.002 nan 4.420 nan 0.000 0.267 250 P C 0.695 177.970 177.300 -0.041 0.000 1.209 250 P CA -0.232 62.842 63.100 -0.044 0.000 0.763 250 P CB 0.682 32.367 31.700 -0.025 0.000 0.816 251 L N 3.481 124.666 121.223 -0.063 0.000 2.263 251 L HA -0.174 4.169 4.340 0.005 0.000 0.216 251 L C 1.152 178.018 176.870 -0.006 0.000 1.111 251 L CA 1.504 56.311 54.840 -0.055 0.000 0.773 251 L CB -0.958 41.051 42.059 -0.082 0.000 0.906 251 L HN 0.440 nan 8.230 nan 0.000 0.439 252 K N 0.089 120.486 120.400 -0.005 0.000 3.012 252 K HA -0.256 4.067 4.320 0.005 0.000 0.259 252 K C 1.096 177.707 176.600 0.017 0.000 0.989 252 K CA 0.822 57.116 56.287 0.011 0.000 0.728 252 K CB -2.254 30.262 32.500 0.025 0.000 1.260 252 K HN 0.678 nan 8.250 nan 0.000 0.480 253 G N -0.866 107.939 108.800 0.008 0.000 2.194 253 G HA2 -0.325 3.638 3.960 0.005 0.000 0.236 253 G HA3 -0.325 3.638 3.960 0.005 0.000 0.236 253 G C 0.243 175.157 174.900 0.023 0.000 0.987 253 G CA 0.347 45.454 45.100 0.013 0.000 0.635 253 G HN 0.408 nan 8.290 nan 0.000 0.520 254 R N 0.375 120.895 120.500 0.033 0.000 2.637 254 R HA 0.583 4.927 4.340 0.005 0.000 0.269 254 R C -0.258 176.065 176.300 0.039 0.000 1.089 254 R CA 0.443 56.580 56.100 0.061 0.000 1.177 254 R CB 0.477 30.847 30.300 0.117 0.000 1.091 254 R HN 0.138 nan 8.270 nan 0.000 0.540 255 T N 1.005 115.597 114.554 0.063 0.000 2.792 255 T HA 0.247 4.600 4.350 0.005 0.000 0.280 255 T C -0.464 174.289 174.700 0.089 0.000 0.990 255 T CA -0.697 61.431 62.100 0.047 0.000 0.960 255 T CB 1.517 70.410 68.868 0.041 0.000 0.939 255 T HN 0.147 nan 8.240 nan 0.000 0.439 256 V N 5.272 125.215 119.914 0.048 0.000 2.427 256 V HA 0.283 4.406 4.120 0.005 0.000 0.268 256 V C 0.672 176.837 176.094 0.118 0.000 1.046 256 V CA -0.465 61.891 62.300 0.095 0.000 0.970 256 V CB 0.053 31.845 31.823 -0.052 0.000 1.001 256 V HN 0.690 nan 8.190 nan 0.000 0.476 257 R N 3.488 124.098 120.500 0.183 0.000 2.349 257 R HA 0.728 5.071 4.340 0.005 0.000 0.299 257 R C -0.092 176.324 176.300 0.193 0.000 1.027 257 R CA -0.397 55.788 56.100 0.141 0.000 0.958 257 R CB 1.435 31.793 30.300 0.098 0.000 1.047 257 R HN 0.763 nan 8.270 nan 0.000 0.468 258 A N 1.157 124.029 122.820 0.086 0.000 2.290 258 A HA 0.202 4.525 4.320 0.005 0.000 0.310 258 A C 0.975 178.423 177.584 -0.226 0.000 1.202 258 A CA -0.620 51.343 52.037 -0.125 0.000 0.837 258 A CB 1.005 19.757 19.000 -0.413 0.000 1.139 258 A HN 0.864 nan 8.150 nan 0.000 0.509 259 S N 1.586 117.018 115.700 -0.446 0.000 2.607 259 S HA 0.246 4.719 4.470 0.005 0.000 0.224 259 S C 0.248 174.790 174.600 -0.098 0.000 0.969 259 S CA 0.673 58.603 58.200 -0.449 0.000 0.927 259 S CB -0.839 61.636 63.200 -1.208 0.000 0.772 259 S HN 1.209 nan 8.310 nan 0.000 0.533 260 F N 0.000 119.705 119.950 -0.408 0.000 2.286 260 F HA 0.000 4.530 4.527 0.005 0.000 0.279 260 F CA 0.000 57.681 58.000 -0.531 0.000 1.383 260 F CB 0.000 38.775 39.000 -0.376 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574