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 1jv1_1_B DATA FIRST_RESID 3 DATA SEQUENCE INDLKLTLSK AGQEHLLRFW NEXXXXXQVE LYAELQAMNF EELNFFFQKA DATA SEQUENCE IEGFXXXXXX XXVDARMEPV PREVLGSATR DQDQLQAWES EGLFQISQNK DATA SEQUENCE VAVLLLAGGQ GTRLGVAYPK GMYDVGLPSR KTLFQIQAER ILKLQQVAEK DATA SEQUENCE YYGNKCIIPW YIMTSGRTME STKEFFTKHK YFGLKKENVI FFQQGMLPAM DATA SEQUENCE SFDGKIILEE KNKVSMAPDG NGGLYRALAA QNIVEDMEQR GIWSIHVYCV DATA SEQUENCE DNILVKVADP RFIGFCIQKG ADCGAKVVEK TNPTEPVGVV CRVDGVYQVV DATA SEQUENCE EYSEISLATA QKRSSDGRLL FNAGNIANHF FTVPFLRDVV NVYEPQLQHH DATA SEQUENCE VAQKKIPYVD TQGQLIKPDK PNGIKMEKFV FDIFQFAKKF VVYEVLREDE DATA SEQUENCE FSPLKNADSQ NGKDNPTTAR HALMSLHHCW VLNAGGHFID ENGSRLPAIP DATA SEQUENCE RLKDANDVPI QCEISPLISY AGEGLESYVA DKEFHAPLII DENGVHEL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.083 176.117 -0.057 0.000 1.063 3 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 3 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 4 N N 2.421 121.085 118.700 -0.060 0.000 2.466 4 N HA 0.068 4.810 4.740 0.004 0.000 0.251 4 N C 0.454 175.923 175.510 -0.068 0.000 1.164 4 N CA 0.184 53.183 53.050 -0.085 0.000 0.888 4 N CB 0.002 38.442 38.487 -0.078 0.000 1.177 4 N HN 0.312 nan 8.380 nan 0.000 0.498 5 D N 0.205 120.580 120.400 -0.042 0.000 2.091 5 D HA -0.070 4.573 4.640 0.004 0.000 0.199 5 D C 1.762 178.029 176.300 -0.054 0.000 0.980 5 D CA 0.689 54.672 54.000 -0.029 0.000 0.831 5 D CB 0.088 40.892 40.800 0.007 0.000 0.987 5 D HN 0.282 nan 8.370 nan 0.000 0.460 6 L N 0.630 121.820 121.223 -0.055 0.000 2.156 6 L HA -0.101 4.241 4.340 0.004 0.000 0.208 6 L C 2.436 179.197 176.870 -0.183 0.000 1.095 6 L CA 0.784 55.556 54.840 -0.114 0.000 0.770 6 L CB -0.026 41.964 42.059 -0.114 0.000 0.914 6 L HN -0.048 nan 8.230 nan 0.000 0.439 7 K N -0.137 120.157 120.400 -0.175 0.000 2.097 7 K HA -0.238 4.085 4.320 0.004 0.000 0.206 7 K C 1.977 178.478 176.600 -0.165 0.000 1.049 7 K CA 1.274 57.443 56.287 -0.198 0.000 0.933 7 K CB 0.021 32.408 32.500 -0.188 0.000 0.717 7 K HN 0.113 nan 8.250 nan 0.000 0.442 8 L N 0.447 121.592 121.223 -0.129 0.000 2.179 8 L HA -0.044 4.298 4.340 0.004 0.000 0.208 8 L C 1.813 178.610 176.870 -0.122 0.000 1.096 8 L CA 1.648 56.425 54.840 -0.106 0.000 0.779 8 L CB -0.447 41.568 42.059 -0.074 0.000 0.922 8 L HN 0.124 nan 8.230 nan 0.000 0.443 9 T N -0.113 114.356 114.554 -0.142 0.000 2.652 9 T HA -0.176 4.176 4.350 0.004 0.000 0.267 9 T C 1.816 176.355 174.700 -0.269 0.000 1.039 9 T CA 1.815 63.820 62.100 -0.158 0.000 1.153 9 T CB -0.331 68.452 68.868 -0.142 0.000 0.863 9 T HN 0.152 nan 8.240 nan 0.000 0.428 10 L N 1.280 122.269 121.223 -0.390 0.000 2.131 10 L HA -0.040 4.303 4.340 0.004 0.000 0.210 10 L C 2.728 179.438 176.870 -0.266 0.000 1.092 10 L CA 1.347 55.894 54.840 -0.488 0.000 0.759 10 L CB -1.067 40.708 42.059 -0.473 0.000 0.903 10 L HN 0.178 nan 8.230 nan 0.000 0.435 11 S N -0.431 115.158 115.700 -0.185 0.000 2.348 11 S HA -0.238 4.234 4.470 0.004 0.000 0.221 11 S C 2.366 176.916 174.600 -0.084 0.000 1.033 11 S CA 1.697 59.829 58.200 -0.113 0.000 1.010 11 S CB -0.438 62.706 63.200 -0.093 0.000 0.891 11 S HN 0.562 nan 8.310 nan 0.000 0.442 12 K N 1.022 121.373 120.400 -0.082 0.000 2.147 12 K HA 0.245 4.567 4.320 0.004 0.000 0.205 12 K C 1.975 178.553 176.600 -0.037 0.000 1.049 12 K CA 1.475 57.732 56.287 -0.051 0.000 0.936 12 K CB -1.069 31.405 32.500 -0.042 0.000 0.722 12 K HN 0.473 nan 8.250 nan 0.000 0.446 13 A N -0.715 122.069 122.820 -0.060 0.000 2.251 13 A HA 0.465 4.787 4.320 0.004 0.000 0.209 13 A C 1.966 179.542 177.584 -0.014 0.000 1.187 13 A CA 1.004 53.030 52.037 -0.018 0.000 0.823 13 A CB -0.586 18.414 19.000 -0.001 0.000 0.846 13 A HN 1.570 nan 8.150 nan 0.000 0.486 14 G N -1.130 107.649 108.800 -0.034 0.000 2.198 14 G HA2 -0.275 3.687 3.960 0.004 0.000 0.260 14 G HA3 -0.275 3.687 3.960 0.004 0.000 0.260 14 G C 0.371 175.304 174.900 0.055 0.000 1.025 14 G CA 0.765 45.863 45.100 -0.003 0.000 0.769 14 G HN 0.458 nan 8.290 nan 0.000 0.507 15 Q N -0.746 119.046 119.800 -0.012 0.000 2.172 15 Q HA 0.389 4.731 4.340 0.004 0.000 0.217 15 Q C 1.827 177.698 176.000 -0.215 0.000 0.832 15 Q CA 0.521 56.316 55.803 -0.014 0.000 1.010 15 Q CB 0.311 28.953 28.738 -0.160 0.000 1.133 15 Q HN 0.619 nan 8.270 nan 0.000 0.489 16 E N -0.555 119.590 120.200 -0.092 0.000 2.171 16 E HA -0.251 4.101 4.350 0.004 0.000 0.197 16 E C 1.417 177.956 176.600 -0.102 0.000 0.997 16 E CA 1.604 57.930 56.400 -0.123 0.000 0.810 16 E CB -0.445 29.217 29.700 -0.063 0.000 0.738 16 E HN 0.560 nan 8.360 nan 0.000 0.467 17 H N 0.758 119.806 119.070 -0.037 0.000 2.518 17 H HA -0.078 4.481 4.556 0.004 0.000 0.292 17 H C 1.695 177.063 175.328 0.067 0.000 1.068 17 H CA 0.939 56.994 56.048 0.012 0.000 1.275 17 H CB -0.558 29.216 29.762 0.020 0.000 1.375 17 H HN 0.241 nan 8.280 nan 0.000 0.563 18 L N 0.513 121.407 121.223 -0.547 0.000 2.362 18 L HA -0.051 4.291 4.340 0.004 0.000 0.219 18 L C 1.785 178.658 176.870 0.004 0.000 1.134 18 L CA 0.571 55.248 54.840 -0.271 0.000 0.807 18 L CB -0.081 41.806 42.059 -0.287 0.000 0.927 18 L HN 0.225 nan 8.230 nan 0.000 0.447 19 L N -0.888 120.334 121.223 -0.002 0.000 2.741 19 L HA 0.113 4.455 4.340 0.004 0.000 0.237 19 L C 2.104 179.068 176.870 0.157 0.000 1.178 19 L CA -0.093 54.808 54.840 0.102 0.000 0.973 19 L CB -0.167 41.852 42.059 -0.067 0.000 1.255 19 L HN 0.134 nan 8.230 nan 0.000 0.498 20 R N 0.517 121.105 120.500 0.147 0.000 2.193 20 R HA -0.101 4.241 4.340 0.004 0.000 0.229 20 R C 0.682 176.881 176.300 -0.168 0.000 1.110 20 R CA 1.477 57.573 56.100 -0.006 0.000 0.988 20 R CB 0.128 30.411 30.300 -0.029 0.000 0.871 20 R HN 0.240 nan 8.270 nan 0.000 0.458 21 F N -1.338 118.691 119.950 0.132 0.000 2.735 21 F HA 0.133 4.662 4.527 0.004 0.000 0.304 21 F C 1.125 177.007 175.800 0.138 0.000 1.119 21 F CA -0.995 57.070 58.000 0.108 0.000 1.280 21 F CB -0.080 38.962 39.000 0.071 0.000 0.994 21 F HN 0.118 nan 8.300 nan 0.000 0.520 22 W N 1.493 122.864 121.300 0.119 0.000 2.381 22 W HA -0.115 4.547 4.660 0.004 0.000 0.301 22 W C 0.696 177.246 176.519 0.053 0.000 1.205 22 W CA 1.578 58.971 57.345 0.081 0.000 1.285 22 W CB -0.316 29.175 29.460 0.051 0.000 1.133 22 W HN 0.077 nan 8.180 nan 0.000 0.521 23 N N 0.793 119.608 118.700 0.193 0.000 2.471 23 N HA -0.029 4.714 4.740 0.004 0.000 0.205 23 N C -0.170 175.341 175.510 0.002 0.000 1.251 23 N CA 0.105 53.199 53.050 0.074 0.000 0.843 23 N CB 0.111 38.663 38.487 0.108 0.000 1.044 23 N HN 0.244 nan 8.380 nan 0.000 0.461 31 V N 1.600 121.513 119.914 -0.002 0.000 2.283 31 V HA -0.186 3.936 4.120 0.004 0.000 0.239 31 V C 1.716 177.916 176.094 0.175 0.000 1.035 31 V CA 2.614 64.968 62.300 0.090 0.000 1.018 31 V CB 0.161 32.005 31.823 0.034 0.000 0.658 31 V HN 0.408 nan 8.190 nan 0.000 0.459 32 E N 1.146 121.413 120.200 0.111 0.000 2.153 32 E HA -0.221 4.131 4.350 0.004 0.000 0.194 32 E C 1.856 178.543 176.600 0.146 0.000 0.988 32 E CA 1.701 58.168 56.400 0.112 0.000 0.811 32 E CB -1.120 28.617 29.700 0.062 0.000 0.746 32 E HN 0.537 nan 8.360 nan 0.000 0.466 33 L N -0.406 120.920 121.223 0.171 0.000 2.362 33 L HA -0.031 4.312 4.340 0.004 0.000 0.219 33 L C 1.856 178.903 176.870 0.296 0.000 1.134 33 L CA 1.414 56.380 54.840 0.210 0.000 0.807 33 L CB -0.430 41.768 42.059 0.232 0.000 0.927 33 L HN 0.216 nan 8.230 nan 0.000 0.447 34 Y N -0.705 119.724 120.300 0.215 0.000 2.343 34 Y HA 0.166 4.718 4.550 0.004 0.000 0.294 34 Y C 2.388 178.362 175.900 0.124 0.000 1.122 34 Y CA 1.009 59.230 58.100 0.201 0.000 1.173 34 Y CB -0.269 38.339 38.460 0.248 0.000 1.077 34 Y HN 0.133 nan 8.280 nan 0.000 0.542 35 A N 0.288 123.235 122.820 0.211 0.000 1.940 35 A HA -0.236 4.086 4.320 0.004 0.000 0.219 35 A C 2.161 179.754 177.584 0.015 0.000 1.176 35 A CA 2.062 54.160 52.037 0.103 0.000 0.631 35 A CB -0.771 18.304 19.000 0.126 0.000 0.814 35 A HN 0.664 nan 8.150 nan 0.000 0.446 36 E N -0.856 119.364 120.200 0.034 0.000 2.051 36 E HA -0.108 4.244 4.350 0.004 0.000 0.189 36 E C 1.852 178.447 176.600 -0.010 0.000 0.979 36 E CA 0.812 57.220 56.400 0.013 0.000 0.803 36 E CB -0.205 29.517 29.700 0.036 0.000 0.761 36 E HN 0.351 nan 8.360 nan 0.000 0.451 37 L N 1.401 122.630 121.223 0.010 0.000 2.131 37 L HA -0.142 4.200 4.340 0.004 0.000 0.210 37 L C 2.136 179.021 176.870 0.026 0.000 1.092 37 L CA 1.727 56.604 54.840 0.062 0.000 0.759 37 L CB -0.253 41.839 42.059 0.056 0.000 0.903 37 L HN 0.207 nan 8.230 nan 0.000 0.435 38 Q N -1.631 118.076 119.800 -0.156 0.000 2.365 38 Q HA 0.168 4.510 4.340 0.004 0.000 0.203 38 Q C 1.066 177.011 176.000 -0.092 0.000 0.929 38 Q CA 0.438 56.140 55.803 -0.168 0.000 0.948 38 Q CB 0.227 28.734 28.738 -0.385 0.000 1.043 38 Q HN 0.544 nan 8.270 nan 0.000 0.505 39 A N -0.007 122.761 122.820 -0.087 0.000 2.503 39 A HA 0.341 4.663 4.320 0.004 0.000 0.263 39 A C 0.035 177.536 177.584 -0.138 0.000 1.258 39 A CA -0.316 51.672 52.037 -0.083 0.000 0.936 39 A CB 0.328 19.296 19.000 -0.053 0.000 1.070 39 A HN 0.237 nan 8.150 nan 0.000 0.522 40 M N 1.067 120.517 119.600 -0.250 0.000 2.167 40 M HA 0.286 4.768 4.480 0.004 0.000 0.333 40 M C -0.379 175.561 176.300 -0.599 0.000 1.030 40 M CA -0.606 54.406 55.300 -0.480 0.000 0.963 40 M CB 1.378 33.514 32.600 -0.774 0.000 1.589 40 M HN 0.137 nan 8.290 nan 0.000 0.431 41 N N 2.897 121.370 118.700 -0.379 0.000 2.508 41 N HA 0.113 4.855 4.740 0.004 0.000 0.253 41 N C 0.013 175.347 175.510 -0.294 0.000 1.145 41 N CA 0.154 53.056 53.050 -0.248 0.000 0.973 41 N CB 0.137 38.529 38.487 -0.158 0.000 1.305 41 N HN 0.523 nan 8.380 nan 0.000 0.506 42 F N 1.716 121.627 119.950 -0.064 0.000 2.171 42 F HA -0.124 4.406 4.527 0.004 0.000 0.300 42 F C 1.937 177.702 175.800 -0.059 0.000 1.090 42 F CA 1.025 58.991 58.000 -0.058 0.000 1.293 42 F CB 0.043 39.010 39.000 -0.055 0.000 1.013 42 F HN 0.466 nan 8.300 nan 0.000 0.486 43 E N 0.106 120.357 120.200 0.085 0.000 2.051 43 E HA -0.253 4.099 4.350 0.004 0.000 0.192 43 E C 2.090 178.667 176.600 -0.039 0.000 0.991 43 E CA 1.487 57.901 56.400 0.023 0.000 0.799 43 E CB -0.322 29.371 29.700 -0.012 0.000 0.748 43 E HN 0.491 nan 8.360 nan 0.000 0.449 44 E N 0.904 121.016 120.200 -0.147 0.000 2.051 44 E HA -0.193 4.159 4.350 0.004 0.000 0.192 44 E C 2.084 178.430 176.600 -0.424 0.000 0.991 44 E CA 0.828 57.020 56.400 -0.348 0.000 0.799 44 E CB -0.038 29.389 29.700 -0.455 0.000 0.748 44 E HN 0.192 nan 8.360 nan 0.000 0.449 45 L N 0.989 122.070 121.223 -0.236 0.000 2.079 45 L HA -0.217 4.126 4.340 0.004 0.000 0.210 45 L C 2.286 179.193 176.870 0.061 0.000 1.081 45 L CA 0.939 55.735 54.840 -0.073 0.000 0.752 45 L CB -0.569 41.457 42.059 -0.055 0.000 0.896 45 L HN 0.184 nan 8.230 nan 0.000 0.433 46 N N -0.164 118.582 118.700 0.076 0.000 2.188 46 N HA -0.191 4.551 4.740 0.004 0.000 0.184 46 N C 1.693 177.328 175.510 0.209 0.000 1.018 46 N CA 1.153 54.288 53.050 0.141 0.000 0.858 46 N CB -0.358 38.199 38.487 0.116 0.000 0.989 46 N HN 0.227 nan 8.380 nan 0.000 0.426 47 F N 1.009 120.966 119.950 0.012 0.000 2.102 47 F HA -0.021 4.508 4.527 0.004 0.000 0.298 47 F C 2.011 177.922 175.800 0.185 0.000 1.105 47 F CA 1.169 59.194 58.000 0.041 0.000 1.239 47 F CB -0.678 38.282 39.000 -0.065 0.000 0.991 47 F HN -0.046 nan 8.300 nan 0.000 0.474 48 F N -1.115 118.767 119.950 -0.114 0.000 2.102 48 F HA -0.247 4.283 4.527 0.004 0.000 0.298 48 F C 2.453 178.126 175.800 -0.211 0.000 1.105 48 F CA 1.017 58.872 58.000 -0.242 0.000 1.239 48 F CB -0.796 38.086 39.000 -0.198 0.000 0.991 48 F HN 0.109 nan 8.300 nan 0.000 0.474 49 F N 1.337 121.293 119.950 0.010 0.000 2.069 49 F HA -0.268 4.261 4.527 0.004 0.000 0.298 49 F C 2.636 178.408 175.800 -0.046 0.000 1.113 49 F CA 1.568 59.549 58.000 -0.032 0.000 1.214 49 F CB -0.504 38.495 39.000 -0.003 0.000 0.978 49 F HN -0.131 nan 8.300 nan 0.000 0.474 50 Q N 0.707 120.569 119.800 0.103 0.000 2.061 50 Q HA -0.277 4.065 4.340 0.004 0.000 0.204 50 Q C 2.298 178.198 176.000 -0.167 0.000 0.984 50 Q CA 2.084 57.883 55.803 -0.007 0.000 0.846 50 Q CB -0.685 28.110 28.738 0.095 0.000 0.902 50 Q HN 0.484 nan 8.270 nan 0.000 0.421 51 K N 0.021 120.279 120.400 -0.236 0.000 2.057 51 K HA -0.062 4.260 4.320 0.004 0.000 0.206 51 K C 2.000 178.460 176.600 -0.233 0.000 1.050 51 K CA 1.067 57.200 56.287 -0.256 0.000 0.935 51 K CB -0.064 32.185 32.500 -0.418 0.000 0.715 51 K HN 0.153 nan 8.250 nan 0.000 0.439 52 A N 1.053 123.717 122.820 -0.261 0.000 1.898 52 A HA -0.111 4.212 4.320 0.004 0.000 0.216 52 A C 1.992 179.403 177.584 -0.288 0.000 1.181 52 A CA 1.074 52.955 52.037 -0.260 0.000 0.620 52 A CB -0.361 18.484 19.000 -0.259 0.000 0.819 52 A HN 0.288 nan 8.150 nan 0.000 0.442 53 I N 0.062 120.379 120.570 -0.421 0.000 2.761 53 I HA -0.018 4.154 4.170 0.004 0.000 0.261 53 I C 0.725 176.737 176.117 -0.175 0.000 1.198 53 I CA 0.396 61.472 61.300 -0.373 0.000 1.482 53 I CB -1.008 36.553 38.000 -0.732 0.000 1.100 53 I HN 0.307 nan 8.210 nan 0.000 0.445 54 E N 1.068 121.166 120.200 -0.170 0.000 2.829 54 E HA -0.144 4.209 4.350 0.004 0.000 0.264 54 E C 1.173 177.743 176.600 -0.050 0.000 0.922 54 E CA 1.101 57.446 56.400 -0.091 0.000 0.960 54 E CB 0.202 29.844 29.700 -0.096 0.000 0.918 54 E HN 0.537 nan 8.360 nan 0.000 0.497 55 G N 4.223 113.021 108.800 -0.003 0.000 2.256 55 G HA2 -0.351 3.611 3.960 0.004 0.000 0.279 55 G HA3 -0.351 3.611 3.960 0.004 0.000 0.279 55 G C 0.382 175.349 174.900 0.112 0.000 0.998 55 G CA 0.925 46.044 45.100 0.033 0.000 0.720 55 G HN 0.817 nan 8.290 nan 0.000 0.521 66 D N 1.978 122.317 120.400 -0.102 0.000 2.117 66 D HA -0.005 4.638 4.640 0.004 0.000 0.198 66 D C 2.089 178.341 176.300 -0.081 0.000 0.982 66 D CA 1.709 55.634 54.000 -0.125 0.000 0.828 66 D CB -0.110 40.626 40.800 -0.107 0.000 0.967 66 D HN 0.532 nan 8.370 nan 0.000 0.464 67 A N 0.416 123.207 122.820 -0.049 0.000 1.972 67 A HA -0.063 4.259 4.320 0.004 0.000 0.219 67 A C 2.307 179.885 177.584 -0.010 0.000 1.169 67 A CA 2.034 54.059 52.037 -0.019 0.000 0.635 67 A CB -0.808 18.182 19.000 -0.017 0.000 0.810 67 A HN 0.268 nan 8.150 nan 0.000 0.446 68 R N -0.820 119.663 120.500 -0.029 0.000 2.297 68 R HA 0.478 4.820 4.340 0.004 0.000 0.197 68 R C 0.895 177.187 176.300 -0.013 0.000 0.943 68 R CA 0.679 56.765 56.100 -0.023 0.000 1.038 68 R CB -0.958 29.318 30.300 -0.040 0.000 0.957 68 R HN 0.641 nan 8.270 nan 0.000 0.484 69 M N 1.650 121.236 119.600 -0.023 0.000 2.239 69 M HA 0.165 4.647 4.480 0.004 0.000 0.348 69 M C -0.438 176.002 176.300 0.234 0.000 1.239 69 M CA 0.783 56.087 55.300 0.007 0.000 1.114 69 M CB 0.936 33.377 32.600 -0.265 0.000 1.641 69 M HN 0.345 nan 8.290 nan 0.000 0.453 70 E N 4.541 124.897 120.200 0.260 0.000 2.256 70 E HA 0.480 4.833 4.350 0.004 0.000 0.267 70 E C -2.420 174.349 176.600 0.282 0.000 0.892 70 E CA -2.023 54.514 56.400 0.228 0.000 0.775 70 E CB 1.823 31.562 29.700 0.066 0.000 1.207 70 E HN 0.353 nan 8.360 nan 0.000 0.420 71 P HA 0.004 nan 4.420 nan 0.000 0.272 71 P C -0.131 177.206 177.300 0.063 0.000 1.240 71 P CA -0.318 62.695 63.100 -0.145 0.000 0.791 71 P CB 0.637 32.116 31.700 -0.368 0.000 0.978 72 V N 3.714 123.700 119.914 0.119 0.000 2.529 72 V HA 0.072 4.194 4.120 0.004 0.000 0.292 72 V C -1.247 174.933 176.094 0.144 0.000 1.028 72 V CA -0.748 61.689 62.300 0.228 0.000 1.074 72 V CB -0.242 31.708 31.823 0.212 0.000 0.958 72 V HN 0.650 nan 8.190 nan 0.000 0.481 73 P HA 0.263 nan 4.420 nan 0.000 0.274 73 P C 0.373 177.729 177.300 0.093 0.000 1.231 73 P CA -0.521 62.650 63.100 0.118 0.000 0.790 73 P CB 0.951 32.736 31.700 0.142 0.000 0.951 74 R N 1.140 121.676 120.500 0.060 0.000 2.193 74 R HA -0.143 4.200 4.340 0.004 0.000 0.229 74 R C 1.584 177.923 176.300 0.064 0.000 1.110 74 R CA 1.441 57.573 56.100 0.052 0.000 0.988 74 R CB -0.291 30.031 30.300 0.037 0.000 0.871 74 R HN 0.553 nan 8.270 nan 0.000 0.458 75 E N 0.299 120.541 120.200 0.070 0.000 2.268 75 E HA -0.112 4.240 4.350 0.004 0.000 0.195 75 E C 1.634 178.270 176.600 0.060 0.000 0.995 75 E CA 1.122 57.561 56.400 0.065 0.000 0.836 75 E CB 0.118 29.855 29.700 0.063 0.000 0.763 75 E HN 0.333 nan 8.360 nan 0.000 0.491 76 V N -1.681 118.270 119.914 0.061 0.000 3.578 76 V HA 0.313 4.436 4.120 0.004 0.000 0.290 76 V C 0.340 176.453 176.094 0.032 0.000 1.376 76 V CA -0.471 61.833 62.300 0.007 0.000 1.083 76 V CB -0.293 31.492 31.823 -0.065 0.000 0.911 76 V HN 0.103 nan 8.190 nan 0.000 0.433 77 L N 2.116 123.383 121.223 0.073 0.000 2.287 77 L HA 0.926 5.268 4.340 0.004 0.000 0.287 77 L C 0.431 177.363 176.870 0.104 0.000 1.022 77 L CA -0.091 54.789 54.840 0.066 0.000 0.814 77 L CB 1.093 43.163 42.059 0.019 0.000 1.217 77 L HN 0.252 nan 8.230 nan 0.000 0.420 78 G N 1.972 110.809 108.800 0.063 0.000 2.441 78 G HA2 0.553 4.515 3.960 0.004 0.000 0.334 78 G HA3 0.553 4.515 3.960 0.004 0.000 0.334 78 G C -1.414 173.330 174.900 -0.260 0.000 1.161 78 G CA -0.464 44.626 45.100 -0.017 0.000 0.935 78 G HN 0.542 nan 8.290 nan 0.000 0.488 79 S N -0.481 115.134 115.700 -0.142 0.000 2.614 79 S HA 0.528 5.000 4.470 0.004 0.000 0.288 79 S C 1.057 175.556 174.600 -0.169 0.000 1.137 79 S CA 0.244 58.282 58.200 -0.271 0.000 0.992 79 S CB 1.483 64.602 63.200 -0.136 0.000 1.026 79 S HN 1.256 nan 8.310 nan 0.000 0.486 80 A N 3.868 126.467 122.820 -0.368 0.000 2.070 80 A HA 0.037 4.359 4.320 0.004 0.000 0.220 80 A C 1.837 179.400 177.584 -0.036 0.000 1.159 80 A CA 2.202 54.177 52.037 -0.103 0.000 0.656 80 A CB -0.952 17.951 19.000 -0.161 0.000 0.800 80 A HN 0.798 nan 8.150 nan 0.000 0.453 81 T N -1.271 113.237 114.554 -0.077 0.000 2.837 81 T HA -0.018 4.334 4.350 0.004 0.000 0.248 81 T C 2.108 176.792 174.700 -0.027 0.000 1.033 81 T CA 0.898 62.972 62.100 -0.044 0.000 1.150 81 T CB -0.207 68.629 68.868 -0.053 0.000 0.865 81 T HN 0.420 nan 8.240 nan 0.000 0.425 82 R N 1.562 122.045 120.500 -0.028 0.000 2.148 82 R HA -0.063 4.279 4.340 0.004 0.000 0.227 82 R C -0.049 176.255 176.300 0.007 0.000 1.103 82 R CA 1.191 57.285 56.100 -0.010 0.000 0.983 82 R CB -0.240 30.055 30.300 -0.008 0.000 0.874 82 R HN 0.307 nan 8.270 nan 0.000 0.451 83 D N 0.448 120.867 120.400 0.032 0.000 2.755 83 D HA 0.006 4.648 4.640 0.004 0.000 0.257 83 D C 0.909 177.170 176.300 -0.064 0.000 1.291 83 D CA -0.096 53.919 54.000 0.026 0.000 0.836 83 D CB 0.740 41.660 40.800 0.200 0.000 1.059 83 D HN 0.294 nan 8.370 nan 0.000 0.486 84 Q N 1.228 121.001 119.800 -0.044 0.000 2.234 84 Q HA -0.181 4.162 4.340 0.004 0.000 0.206 84 Q C 1.401 177.330 176.000 -0.120 0.000 0.980 84 Q CA 1.496 57.265 55.803 -0.057 0.000 0.869 84 Q CB 0.273 28.992 28.738 -0.032 0.000 0.912 84 Q HN 0.253 nan 8.270 nan 0.000 0.436 85 D N -0.571 119.749 120.400 -0.135 0.000 2.310 85 D HA -0.205 4.438 4.640 0.004 0.000 0.212 85 D C 1.084 177.224 176.300 -0.266 0.000 0.965 85 D CA 1.047 54.953 54.000 -0.156 0.000 0.879 85 D CB -0.124 40.606 40.800 -0.117 0.000 0.921 85 D HN 0.442 nan 8.370 nan 0.000 0.510 86 Q N -0.438 119.089 119.800 -0.455 0.000 2.319 86 Q HA 0.244 4.586 4.340 0.004 0.000 0.209 86 Q C 2.296 177.736 176.000 -0.933 0.000 0.884 86 Q CA -0.295 55.011 55.803 -0.829 0.000 0.938 86 Q CB 0.587 28.532 28.738 -1.320 0.000 1.098 86 Q HN 0.284 nan 8.270 nan 0.000 0.517 87 L N 0.634 121.575 121.223 -0.471 0.000 2.043 87 L HA -0.282 4.061 4.340 0.004 0.000 0.212 87 L C 2.517 179.358 176.870 -0.050 0.000 1.075 87 L CA 1.410 56.186 54.840 -0.107 0.000 0.752 87 L CB -0.365 41.709 42.059 0.026 0.000 0.891 87 L HN 0.282 nan 8.230 nan 0.000 0.432 88 Q N 0.250 119.987 119.800 -0.104 0.000 2.050 88 Q HA -0.185 4.157 4.340 0.004 0.000 0.202 88 Q C 2.172 178.150 176.000 -0.037 0.000 0.980 88 Q CA 2.233 58.004 55.803 -0.053 0.000 0.840 88 Q CB -0.295 28.407 28.738 -0.060 0.000 0.898 88 Q HN 0.438 nan 8.270 nan 0.000 0.424 89 A N -0.596 122.158 122.820 -0.110 0.000 1.902 89 A HA -0.151 4.171 4.320 0.004 0.000 0.217 89 A C 1.804 179.450 177.584 0.103 0.000 1.181 89 A CA 1.424 53.428 52.037 -0.056 0.000 0.623 89 A CB -1.092 17.822 19.000 -0.144 0.000 0.818 89 A HN 0.600 nan 8.150 nan 0.000 0.443 90 W N -0.122 121.186 121.300 0.014 0.000 2.378 90 W HA -0.073 4.589 4.660 0.004 0.000 0.313 90 W C 2.249 178.763 176.519 -0.009 0.000 1.197 90 W CA 0.850 58.198 57.345 0.005 0.000 1.304 90 W CB -1.268 28.215 29.460 0.039 0.000 1.148 90 W HN 0.623 nan 8.180 nan 0.000 0.494 91 E N 0.232 120.570 120.200 0.230 0.000 2.097 91 E HA -0.204 4.148 4.350 0.004 0.000 0.196 91 E C 2.193 178.830 176.600 0.061 0.000 1.000 91 E CA 2.200 58.663 56.400 0.105 0.000 0.804 91 E CB -0.147 29.585 29.700 0.054 0.000 0.740 91 E HN -0.027 nan 8.360 nan 0.000 0.454 92 S N 0.267 116.009 115.700 0.071 0.000 2.368 92 S HA -0.202 4.270 4.470 0.004 0.000 0.225 92 S C 1.805 176.497 174.600 0.152 0.000 1.030 92 S CA 1.398 59.654 58.200 0.094 0.000 0.999 92 S CB -0.288 62.956 63.200 0.073 0.000 0.844 92 S HN 0.314 nan 8.310 nan 0.000 0.459 93 E N 1.246 121.525 120.200 0.133 0.000 2.077 93 E HA -0.071 4.281 4.350 0.004 0.000 0.193 93 E C 2.031 178.710 176.600 0.131 0.000 0.989 93 E CA 1.541 58.025 56.400 0.140 0.000 0.800 93 E CB -0.885 28.881 29.700 0.109 0.000 0.746 93 E HN 0.405 nan 8.360 nan 0.000 0.452 94 G N 0.398 109.245 108.800 0.078 0.000 2.402 94 G HA2 -0.204 3.758 3.960 0.004 0.000 0.216 94 G HA3 -0.204 3.758 3.960 0.004 0.000 0.216 94 G C 1.625 176.529 174.900 0.007 0.000 1.162 94 G CA 0.762 45.880 45.100 0.029 0.000 0.777 94 G HN 0.301 nan 8.290 nan 0.000 0.539 95 L N -0.754 120.482 121.223 0.022 0.000 2.093 95 L HA 0.039 4.381 4.340 0.004 0.000 0.208 95 L C 2.523 179.356 176.870 -0.062 0.000 1.085 95 L CA 0.792 55.637 54.840 0.008 0.000 0.755 95 L CB -0.320 41.770 42.059 0.052 0.000 0.904 95 L HN 0.253 nan 8.230 nan 0.000 0.435 96 F N 0.541 120.367 119.950 -0.206 0.000 2.134 96 F HA -0.256 4.273 4.527 0.004 0.000 0.299 96 F C 2.667 178.258 175.800 -0.348 0.000 1.097 96 F CA 1.538 59.209 58.000 -0.547 0.000 1.264 96 F CB -0.248 38.586 39.000 -0.276 0.000 1.001 96 F HN 0.060 nan 8.300 nan 0.000 0.479 97 Q N 0.565 120.213 119.800 -0.252 0.000 2.084 97 Q HA -0.188 4.155 4.340 0.004 0.000 0.202 97 Q C 2.558 178.411 176.000 -0.246 0.000 0.978 97 Q CA 2.090 57.741 55.803 -0.253 0.000 0.844 97 Q CB -0.753 27.970 28.738 -0.025 0.000 0.898 97 Q HN 0.529 nan 8.270 nan 0.000 0.426 98 I N 1.167 121.633 120.570 -0.173 0.000 2.208 98 I HA -0.293 3.879 4.170 0.004 0.000 0.245 98 I C 2.489 178.497 176.117 -0.182 0.000 1.097 98 I CA 1.504 62.727 61.300 -0.127 0.000 1.363 98 I CB -0.353 37.593 38.000 -0.090 0.000 1.051 98 I HN 0.198 nan 8.210 nan 0.000 0.413 99 S N 0.035 115.556 115.700 -0.299 0.000 2.419 99 S HA -0.183 4.289 4.470 0.004 0.000 0.233 99 S C 1.735 176.145 174.600 -0.318 0.000 1.016 99 S CA 0.802 58.825 58.200 -0.294 0.000 0.974 99 S CB -0.248 62.675 63.200 -0.461 0.000 0.786 99 S HN 0.451 nan 8.310 nan 0.000 0.492 100 Q N 0.920 120.450 119.800 -0.451 0.000 2.365 100 Q HA 0.213 4.555 4.340 0.004 0.000 0.203 100 Q C -0.243 175.642 176.000 -0.193 0.000 0.929 100 Q CA -0.085 55.492 55.803 -0.376 0.000 0.948 100 Q CB -0.282 28.114 28.738 -0.571 0.000 1.043 100 Q HN 0.556 nan 8.270 nan 0.000 0.505 101 N N 0.816 119.433 118.700 -0.137 0.000 2.725 101 N HA -0.174 4.568 4.740 0.004 0.000 0.249 101 N C -0.220 175.279 175.510 -0.019 0.000 1.103 101 N CA 0.937 53.953 53.050 -0.056 0.000 0.707 101 N CB -0.960 37.506 38.487 -0.034 0.000 1.043 101 N HN 0.354 nan 8.380 nan 0.000 0.553 102 K N -0.685 119.697 120.400 -0.031 0.000 2.397 102 K HA 0.269 4.591 4.320 0.004 0.000 0.202 102 K C -0.137 176.525 176.600 0.104 0.000 1.022 102 K CA 0.110 56.428 56.287 0.051 0.000 1.141 102 K CB 1.160 33.684 32.500 0.040 0.000 0.857 102 K HN -0.040 nan 8.250 nan 0.000 0.514 103 V N 1.203 121.159 119.914 0.071 0.000 2.540 103 V HA 0.632 4.754 4.120 0.004 0.000 0.302 103 V C -0.557 175.609 176.094 0.121 0.000 1.035 103 V CA -0.972 61.388 62.300 0.099 0.000 0.873 103 V CB 1.555 33.422 31.823 0.073 0.000 0.992 103 V HN 0.188 nan 8.190 nan 0.000 0.428 104 A N 3.933 126.853 122.820 0.166 0.000 2.430 104 A HA 0.999 5.322 4.320 0.004 0.000 0.300 104 A C -0.697 177.058 177.584 0.284 0.000 1.124 104 A CA -0.599 51.583 52.037 0.241 0.000 0.766 104 A CB 2.210 21.435 19.000 0.375 0.000 1.328 104 A HN 1.459 nan 8.150 nan 0.000 0.424 105 V N -1.143 118.980 119.914 0.349 0.000 2.864 105 V HA 0.863 4.985 4.120 0.004 0.000 0.314 105 V C -0.689 175.726 176.094 0.535 0.000 1.073 105 V CA -0.779 61.763 62.300 0.403 0.000 0.956 105 V CB 1.506 33.538 31.823 0.347 0.000 1.023 105 V HN 1.012 nan 8.190 nan 0.000 0.435 106 L N 3.974 125.467 121.223 0.450 0.000 2.404 106 L HA 0.645 4.987 4.340 0.004 0.000 0.272 106 L C -1.132 175.833 176.870 0.158 0.000 0.980 106 L CA -0.784 54.293 54.840 0.394 0.000 0.836 106 L CB 1.581 43.823 42.059 0.304 0.000 1.238 106 L HN 0.867 nan 8.230 nan 0.000 0.408 107 L N 5.899 127.185 121.223 0.105 0.000 2.276 107 L HA 0.464 4.806 4.340 0.004 0.000 0.286 107 L C -0.982 175.772 176.870 -0.193 0.000 1.061 107 L CA 0.052 54.713 54.840 -0.298 0.000 0.807 107 L CB 1.219 43.271 42.059 -0.011 0.000 1.177 107 L HN 0.529 nan 8.230 nan 0.000 0.429 108 L N 6.729 127.803 121.223 -0.248 0.000 2.282 108 L HA 0.506 4.848 4.340 0.004 0.000 0.287 108 L C 0.622 177.422 176.870 -0.116 0.000 1.075 108 L CA -0.064 54.689 54.840 -0.145 0.000 0.839 108 L CB 0.736 42.732 42.059 -0.105 0.000 1.219 108 L HN 0.885 nan 8.230 nan 0.000 0.434 109 A N 2.112 124.877 122.820 -0.092 0.000 2.643 109 A HA 0.430 4.753 4.320 0.004 0.000 0.295 109 A C 1.295 178.861 177.584 -0.029 0.000 1.065 109 A CA 0.094 52.119 52.037 -0.019 0.000 0.986 109 A CB 0.248 19.319 19.000 0.119 0.000 1.212 109 A HN 0.743 nan 8.150 nan 0.000 0.516 110 G N -0.200 108.557 108.800 -0.072 0.000 2.939 110 G HA2 0.375 4.338 3.960 0.004 0.000 0.210 110 G HA3 0.375 4.338 3.960 0.004 0.000 0.210 110 G C 0.805 175.683 174.900 -0.036 0.000 1.160 110 G CA 0.552 45.614 45.100 -0.064 0.000 0.770 110 G HN 0.733 nan 8.290 nan 0.000 0.543 111 G N -0.498 108.283 108.800 -0.032 0.000 2.491 111 G HA2 0.437 4.399 3.960 0.004 0.000 0.242 111 G HA3 0.437 4.399 3.960 0.004 0.000 0.242 111 G C -0.646 174.243 174.900 -0.018 0.000 1.266 111 G CA 0.029 45.115 45.100 -0.022 0.000 0.844 111 G HN 0.262 nan 8.290 nan 0.000 0.571 112 Q N -0.346 119.446 119.800 -0.014 0.000 2.313 112 Q HA 0.578 4.920 4.340 0.004 0.000 0.255 112 Q C -0.375 175.615 176.000 -0.017 0.000 0.944 112 Q CA -0.019 55.775 55.803 -0.016 0.000 0.881 112 Q CB 1.644 30.377 28.738 -0.008 0.000 1.375 112 Q HN 1.042 nan 8.270 nan 0.000 0.422 113 G N -0.210 108.573 108.800 -0.029 0.000 2.682 113 G HA2 0.469 4.431 3.960 0.004 0.000 0.290 113 G HA3 0.469 4.431 3.960 0.004 0.000 0.290 113 G C -0.125 174.750 174.900 -0.041 0.000 1.425 113 G CA -0.131 44.954 45.100 -0.026 0.000 0.807 113 G HN 0.579 nan 8.290 nan 0.000 0.482 114 T N -2.337 112.197 114.554 -0.033 0.000 3.122 114 T HA 0.113 4.465 4.350 0.004 0.000 0.250 114 T C 1.760 176.435 174.700 -0.042 0.000 1.067 114 T CA 0.143 62.219 62.100 -0.040 0.000 0.966 114 T CB 0.221 69.075 68.868 -0.024 0.000 1.002 114 T HN 0.428 nan 8.240 nan 0.000 0.542 115 R N 0.802 121.276 120.500 -0.044 0.000 2.096 115 R HA 0.145 4.487 4.340 0.004 0.000 0.235 115 R C 1.846 178.109 176.300 -0.061 0.000 1.127 115 R CA 1.164 57.236 56.100 -0.046 0.000 0.968 115 R CB -0.414 29.858 30.300 -0.045 0.000 0.861 115 R HN 0.431 nan 8.270 nan 0.000 0.440 116 L N -0.511 120.663 121.223 -0.081 0.000 2.599 116 L HA 0.179 4.522 4.340 0.004 0.000 0.230 116 L C 1.054 177.908 176.870 -0.026 0.000 1.141 116 L CA 0.536 55.329 54.840 -0.080 0.000 0.877 116 L CB 0.098 42.076 42.059 -0.134 0.000 1.009 116 L HN 0.596 nan 8.230 nan 0.000 0.447 117 G N 1.123 109.894 108.800 -0.048 0.000 2.160 117 G HA2 -0.237 3.725 3.960 0.004 0.000 0.244 117 G HA3 -0.237 3.725 3.960 0.004 0.000 0.244 117 G C 0.129 174.982 174.900 -0.080 0.000 1.022 117 G CA 0.309 45.383 45.100 -0.043 0.000 0.741 117 G HN 0.284 nan 8.290 nan 0.000 0.508 118 V N -4.179 115.636 119.914 -0.165 0.000 2.960 118 V HA 0.951 5.074 4.120 0.004 0.000 0.315 118 V C 0.846 176.744 176.094 -0.327 0.000 1.087 118 V CA -0.157 61.937 62.300 -0.343 0.000 0.982 118 V CB 1.669 33.007 31.823 -0.809 0.000 1.039 118 V HN 1.298 nan 8.190 nan 0.000 0.437 119 A N 1.458 124.117 122.820 -0.270 0.000 2.345 119 A HA 0.512 4.834 4.320 0.004 0.000 0.225 119 A C 0.427 177.999 177.584 -0.019 0.000 1.243 119 A CA 0.191 52.172 52.037 -0.094 0.000 0.875 119 A CB -0.728 18.281 19.000 0.014 0.000 0.929 119 A HN 1.224 nan 8.150 nan 0.000 0.502 120 Y N -2.029 118.275 120.300 0.007 0.000 2.587 120 Y HA 0.761 5.313 4.550 0.004 0.000 0.337 120 Y C -2.793 173.107 175.900 -0.000 0.000 1.065 120 Y CA -4.067 54.032 58.100 -0.002 0.000 1.126 120 Y CB 0.208 38.654 38.460 -0.025 0.000 1.279 120 Y HN -0.112 nan 8.280 nan 0.000 0.489 121 P HA 0.093 nan 4.420 nan 0.000 0.272 121 P C -0.215 177.138 177.300 0.087 0.000 1.223 121 P CA -0.242 62.920 63.100 0.104 0.000 0.784 121 P CB 1.505 33.282 31.700 0.127 0.000 0.923 122 K N 1.654 122.043 120.400 -0.017 0.000 2.160 122 K HA -0.137 4.186 4.320 0.004 0.000 0.206 122 K C 2.187 178.672 176.600 -0.191 0.000 1.047 122 K CA 1.901 58.158 56.287 -0.050 0.000 0.930 122 K CB -0.898 31.536 32.500 -0.111 0.000 0.720 122 K HN 0.669 nan 8.250 nan 0.000 0.450 123 G N 0.957 109.429 108.800 -0.547 0.000 2.479 123 G HA2 -0.242 3.720 3.960 0.004 0.000 0.220 123 G HA3 -0.242 3.720 3.960 0.004 0.000 0.220 123 G C 1.292 175.702 174.900 -0.816 0.000 1.115 123 G CA 0.645 44.928 45.100 -1.362 0.000 0.757 123 G HN 0.233 nan 8.290 nan 0.000 0.560 124 M N -0.827 118.538 119.600 -0.392 0.000 2.495 124 M HA 0.265 4.747 4.480 0.004 0.000 0.237 124 M C 0.237 176.449 176.300 -0.146 0.000 1.131 124 M CA -0.356 54.693 55.300 -0.419 0.000 1.032 124 M CB 0.307 32.548 32.600 -0.599 0.000 1.513 124 M HN 0.146 nan 8.290 nan 0.000 0.488 125 Y N 1.840 122.125 120.300 -0.026 0.000 2.511 125 Y HA 0.002 4.555 4.550 0.004 0.000 0.332 125 Y C 0.166 176.072 175.900 0.010 0.000 1.177 125 Y CA 0.051 58.203 58.100 0.087 0.000 1.422 125 Y CB 0.426 38.905 38.460 0.032 0.000 1.271 125 Y HN 0.017 nan 8.280 nan 0.000 0.550 126 D N 4.682 125.006 120.400 -0.127 0.000 2.441 126 D HA 0.130 4.772 4.640 0.004 0.000 0.231 126 D C 0.310 176.671 176.300 0.102 0.000 1.073 126 D CA -0.528 53.468 54.000 -0.005 0.000 0.850 126 D CB 0.942 41.697 40.800 -0.075 0.000 1.062 126 D HN 0.382 nan 8.370 nan 0.000 0.524 127 V N 2.013 122.047 119.914 0.199 0.000 3.510 127 V HA 0.370 4.492 4.120 0.004 0.000 0.270 127 V C 1.332 177.472 176.094 0.076 0.000 1.201 127 V CA 0.625 63.043 62.300 0.198 0.000 1.166 127 V CB -0.729 31.148 31.823 0.090 0.000 0.825 127 V HN 0.812 nan 8.190 nan 0.000 0.484 128 G N -0.030 108.791 108.800 0.035 0.000 2.134 128 G HA2 -0.188 3.774 3.960 0.004 0.000 0.209 128 G HA3 -0.188 3.774 3.960 0.004 0.000 0.209 128 G C -0.139 174.737 174.900 -0.039 0.000 0.993 128 G CA 0.057 45.155 45.100 -0.002 0.000 0.669 128 G HN 0.555 nan 8.290 nan 0.000 0.519 129 L N -0.322 120.877 121.223 -0.039 0.000 2.476 129 L HA 0.201 4.543 4.340 0.004 0.000 0.264 129 L C -0.311 176.538 176.870 -0.035 0.000 1.224 129 L CA -1.434 53.370 54.840 -0.061 0.000 0.821 129 L CB 0.435 42.465 42.059 -0.049 0.000 1.101 129 L HN -0.090 nan 8.230 nan 0.000 0.488 130 P HA -0.165 nan 4.420 nan 0.000 0.216 130 P C 1.426 178.733 177.300 0.012 0.000 1.150 130 P CA 1.340 64.435 63.100 -0.009 0.000 0.837 130 P CB 0.170 31.870 31.700 -0.000 0.000 0.786 131 S N -1.949 113.762 115.700 0.019 0.000 2.496 131 S HA 0.012 4.484 4.470 0.004 0.000 0.224 131 S C 1.007 175.628 174.600 0.035 0.000 0.996 131 S CA 0.088 58.309 58.200 0.035 0.000 0.927 131 S CB -0.575 62.654 63.200 0.048 0.000 0.774 131 S HN -0.079 nan 8.310 nan 0.000 0.524 132 R N 0.174 120.688 120.500 0.023 0.000 3.989 132 R HA -0.100 4.242 4.340 0.004 0.000 0.377 132 R C -0.678 175.650 176.300 0.046 0.000 1.158 132 R CA 1.009 57.125 56.100 0.028 0.000 1.035 132 R CB -2.503 27.815 30.300 0.031 0.000 1.557 132 R HN 0.601 nan 8.270 nan 0.000 0.551 133 K N 1.466 121.894 120.400 0.047 0.000 2.414 133 K HA 0.099 4.422 4.320 0.004 0.000 0.272 133 K C 1.132 177.763 176.600 0.052 0.000 0.993 133 K CA 0.846 57.167 56.287 0.057 0.000 0.964 133 K CB 0.427 32.952 32.500 0.042 0.000 0.925 133 K HN 0.256 nan 8.250 nan 0.000 0.487 134 T N -1.060 113.538 114.554 0.073 0.000 2.847 134 T HA 0.206 4.558 4.350 0.004 0.000 0.279 134 T C 1.551 176.268 174.700 0.029 0.000 0.984 134 T CA -0.820 61.320 62.100 0.065 0.000 0.988 134 T CB 0.531 69.473 68.868 0.123 0.000 1.040 134 T HN 0.446 nan 8.240 nan 0.000 0.528 135 L N -0.552 120.669 121.223 -0.003 0.000 2.042 135 L HA -0.033 4.310 4.340 0.004 0.000 0.210 135 L C 2.543 179.453 176.870 0.067 0.000 1.076 135 L CA 1.367 56.200 54.840 -0.011 0.000 0.749 135 L CB -0.741 41.271 42.059 -0.078 0.000 0.893 135 L HN 0.537 nan 8.230 nan 0.000 0.432 136 F N 0.463 120.449 119.950 0.060 0.000 2.095 136 F HA -0.281 4.248 4.527 0.003 0.000 0.298 136 F C 2.839 178.442 175.800 -0.329 0.000 1.104 136 F CA 1.695 59.733 58.000 0.063 0.000 1.232 136 F CB -0.810 38.255 39.000 0.109 0.000 0.987 136 F HN 0.156 nan 8.300 nan 0.000 0.475 137 Q N 0.271 119.847 119.800 -0.374 0.000 2.119 137 Q HA -0.162 4.180 4.340 0.004 0.000 0.201 137 Q C 2.266 178.115 176.000 -0.252 0.000 0.972 137 Q CA 1.541 56.910 55.803 -0.723 0.000 0.847 137 Q CB -0.198 28.322 28.738 -0.363 0.000 0.903 137 Q HN 0.433 nan 8.270 nan 0.000 0.433 138 I N 0.493 121.013 120.570 -0.082 0.000 2.226 138 I HA -0.308 3.865 4.170 0.004 0.000 0.245 138 I C 2.351 178.460 176.117 -0.013 0.000 1.100 138 I CA 1.274 62.562 61.300 -0.019 0.000 1.374 138 I CB -0.247 37.757 38.000 0.006 0.000 1.057 138 I HN 0.324 nan 8.210 nan 0.000 0.413 139 Q N 0.661 120.480 119.800 0.032 0.000 2.079 139 Q HA -0.157 4.185 4.340 0.004 0.000 0.200 139 Q C 2.500 178.379 176.000 -0.202 0.000 0.974 139 Q CA 1.677 57.480 55.803 0.000 0.000 0.840 139 Q CB -0.299 28.605 28.738 0.278 0.000 0.898 139 Q HN 0.566 nan 8.270 nan 0.000 0.430 140 A N 1.401 124.131 122.820 -0.151 0.000 1.902 140 A HA -0.239 4.083 4.320 0.004 0.000 0.217 140 A C 1.804 179.353 177.584 -0.058 0.000 1.181 140 A CA 1.569 53.510 52.037 -0.160 0.000 0.623 140 A CB -0.401 18.665 19.000 0.111 0.000 0.818 140 A HN 0.333 nan 8.150 nan 0.000 0.443 141 E N -0.713 119.474 120.200 -0.023 0.000 2.204 141 E HA -0.131 4.221 4.350 0.004 0.000 0.194 141 E C 2.243 178.874 176.600 0.051 0.000 0.989 141 E CA 0.695 57.118 56.400 0.038 0.000 0.824 141 E CB -0.099 29.631 29.700 0.050 0.000 0.756 141 E HN 0.536 nan 8.360 nan 0.000 0.477 142 R N 0.222 120.741 120.500 0.031 0.000 2.115 142 R HA -0.029 4.314 4.340 0.004 0.000 0.226 142 R C 2.267 178.629 176.300 0.105 0.000 1.100 142 R CA 0.762 56.948 56.100 0.143 0.000 0.980 142 R CB -0.115 30.253 30.300 0.114 0.000 0.875 142 R HN 0.184 nan 8.270 nan 0.000 0.445 143 I N 0.813 121.353 120.570 -0.050 0.000 2.163 143 I HA -0.293 3.879 4.170 0.004 0.000 0.240 143 I C 2.177 178.284 176.117 -0.016 0.000 1.081 143 I CA 1.317 62.564 61.300 -0.089 0.000 1.353 143 I CB -0.248 37.614 38.000 -0.230 0.000 1.054 143 I HN 0.113 nan 8.210 nan 0.000 0.407 144 L N 0.554 121.789 121.223 0.020 0.000 2.042 144 L HA -0.260 4.082 4.340 0.004 0.000 0.210 144 L C 2.611 179.511 176.870 0.051 0.000 1.076 144 L CA 1.360 56.233 54.840 0.055 0.000 0.749 144 L CB -0.555 41.556 42.059 0.086 0.000 0.893 144 L HN 0.186 nan 8.230 nan 0.000 0.432 145 K N 0.741 121.180 120.400 0.065 0.000 2.032 145 K HA -0.170 4.153 4.320 0.004 0.000 0.209 145 K C 1.934 178.536 176.600 0.004 0.000 1.048 145 K CA 1.689 58.019 56.287 0.070 0.000 0.927 145 K CB -0.455 32.134 32.500 0.149 0.000 0.712 145 K HN 0.178 nan 8.250 nan 0.000 0.441 146 L N 0.464 121.648 121.223 -0.066 0.000 2.141 146 L HA -0.173 4.170 4.340 0.004 0.000 0.209 146 L C 2.614 179.449 176.870 -0.059 0.000 1.094 146 L CA 1.268 56.015 54.840 -0.155 0.000 0.763 146 L CB -0.411 41.496 42.059 -0.252 0.000 0.908 146 L HN 0.329 nan 8.230 nan 0.000 0.437 147 Q N -0.531 119.258 119.800 -0.019 0.000 2.084 147 Q HA -0.269 4.073 4.340 0.004 0.000 0.202 147 Q C 2.279 178.301 176.000 0.037 0.000 0.978 147 Q CA 1.561 57.371 55.803 0.011 0.000 0.844 147 Q CB -0.208 28.544 28.738 0.024 0.000 0.898 147 Q HN 0.442 nan 8.270 nan 0.000 0.426 148 Q N 0.710 120.536 119.800 0.043 0.000 2.084 148 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 148 Q C 2.073 178.124 176.000 0.086 0.000 0.978 148 Q CA 1.437 57.278 55.803 0.063 0.000 0.844 148 Q CB -0.044 28.733 28.738 0.064 0.000 0.898 148 Q HN 0.284 nan 8.270 nan 0.000 0.426 149 V N 1.510 121.470 119.914 0.076 0.000 2.427 149 V HA -0.219 3.904 4.120 0.004 0.000 0.248 149 V C 2.582 178.796 176.094 0.199 0.000 1.051 149 V CA 1.701 64.081 62.300 0.134 0.000 1.048 149 V CB -1.148 30.698 31.823 0.037 0.000 0.666 149 V HN 0.456 nan 8.190 nan 0.000 0.456 150 A N -0.253 122.642 122.820 0.126 0.000 1.898 150 A HA -0.257 4.065 4.320 0.004 0.000 0.216 150 A C 2.276 180.032 177.584 0.286 0.000 1.181 150 A CA 1.887 54.056 52.037 0.220 0.000 0.620 150 A CB -0.480 18.579 19.000 0.098 0.000 0.819 150 A HN 0.627 nan 8.150 nan 0.000 0.442 151 E N 0.031 120.334 120.200 0.173 0.000 2.077 151 E HA -0.218 4.134 4.350 0.004 0.000 0.193 151 E C 1.927 178.612 176.600 0.142 0.000 0.989 151 E CA 1.478 57.965 56.400 0.145 0.000 0.800 151 E CB -0.104 29.651 29.700 0.091 0.000 0.746 151 E HN 0.610 nan 8.360 nan 0.000 0.452 152 K N -0.690 119.793 120.400 0.137 0.000 2.097 152 K HA -0.145 4.177 4.320 0.004 0.000 0.205 152 K C 1.992 178.600 176.600 0.012 0.000 1.050 152 K CA 1.315 57.641 56.287 0.066 0.000 0.938 152 K CB -0.132 32.396 32.500 0.047 0.000 0.718 152 K HN 0.229 nan 8.250 nan 0.000 0.442 153 Y N -1.013 119.254 120.300 -0.056 0.000 2.286 153 Y HA -0.136 4.416 4.550 0.004 0.000 0.293 153 Y C 1.387 177.038 175.900 -0.415 0.000 1.124 153 Y CA 1.210 59.160 58.100 -0.250 0.000 1.178 153 Y CB 0.148 38.400 38.460 -0.348 0.000 1.010 153 Y HN 0.064 nan 8.280 nan 0.000 0.536 154 Y N -2.034 118.385 120.300 0.198 0.000 2.444 154 Y HA 0.353 4.905 4.550 0.004 0.000 0.249 154 Y C 1.911 177.864 175.900 0.088 0.000 1.134 154 Y CA 0.252 58.438 58.100 0.143 0.000 1.261 154 Y CB 0.659 39.209 38.460 0.150 0.000 1.143 154 Y HN 0.092 nan 8.280 nan 0.000 0.523 155 G N 0.857 109.759 108.800 0.170 0.000 2.225 155 G HA2 -0.287 3.675 3.960 0.004 0.000 0.254 155 G HA3 -0.287 3.675 3.960 0.004 0.000 0.254 155 G C -0.014 174.944 174.900 0.097 0.000 0.988 155 G CA 0.184 45.347 45.100 0.106 0.000 0.625 155 G HN 0.452 nan 8.290 nan 0.000 0.527 156 N N -0.202 118.566 118.700 0.114 0.000 2.272 156 N HA 0.459 5.201 4.740 0.004 0.000 0.305 156 N C -0.399 175.147 175.510 0.060 0.000 1.103 156 N CA -0.770 52.324 53.050 0.072 0.000 0.791 156 N CB 2.116 40.636 38.487 0.056 0.000 1.356 156 N HN 0.301 nan 8.380 nan 0.000 0.486 157 K N 0.827 121.253 120.400 0.044 0.000 2.448 157 K HA 0.163 4.485 4.320 0.004 0.000 0.278 157 K C -0.234 176.380 176.600 0.023 0.000 1.009 157 K CA -0.281 56.028 56.287 0.037 0.000 0.995 157 K CB 0.169 32.688 32.500 0.032 0.000 0.917 157 K HN 0.804 nan 8.250 nan 0.000 0.481 158 C N 2.373 121.685 119.300 0.020 0.000 3.154 158 C HA 0.784 5.246 4.460 0.004 0.000 0.312 158 C C -0.654 174.340 174.990 0.007 0.000 1.349 158 C CA -1.215 57.803 59.018 0.001 0.000 1.518 158 C CB 0.233 27.960 27.740 -0.022 0.000 1.934 158 C HN 0.766 nan 8.230 nan 0.000 0.462 159 I N 1.047 121.618 120.570 0.002 0.000 2.533 159 I HA 0.464 4.637 4.170 0.004 0.000 0.290 159 I C -0.866 175.262 176.117 0.018 0.000 1.056 159 I CA -0.555 60.754 61.300 0.014 0.000 1.057 159 I CB 1.828 39.838 38.000 0.016 0.000 1.240 159 I HN 0.595 nan 8.210 nan 0.000 0.423 160 I N 7.748 128.334 120.570 0.027 0.000 2.428 160 I HA 0.293 4.465 4.170 0.004 0.000 0.279 160 I C -2.217 173.935 176.117 0.059 0.000 1.040 160 I CA -1.820 59.505 61.300 0.041 0.000 1.171 160 I CB 1.148 39.160 38.000 0.020 0.000 1.312 160 I HN 0.206 nan 8.210 nan 0.000 0.470 161 P HA -0.062 nan 4.420 nan 0.000 0.269 161 P C -1.070 176.267 177.300 0.060 0.000 1.209 161 P CA -0.080 63.008 63.100 -0.020 0.000 0.776 161 P CB 0.677 32.300 31.700 -0.128 0.000 0.876 162 W N 4.695 125.869 121.300 -0.211 0.000 2.338 162 W HA 0.348 5.010 4.660 0.003 0.000 0.315 162 W C -1.454 174.922 176.519 -0.238 0.000 1.005 162 W CA -1.252 56.042 57.345 -0.086 0.000 1.380 162 W CB -0.178 29.299 29.460 0.030 0.000 1.235 162 W HN 0.283 nan 8.180 nan 0.000 0.409 163 Y N 6.062 126.539 120.300 0.296 0.000 2.336 163 Y HA 0.409 4.962 4.550 0.004 0.000 0.335 163 Y C 0.602 176.555 175.900 0.089 0.000 1.046 163 Y CA -0.155 58.051 58.100 0.177 0.000 1.198 163 Y CB 0.859 39.474 38.460 0.258 0.000 1.182 163 Y HN 0.061 nan 8.280 nan 0.000 0.502 164 I N 5.169 125.730 120.570 -0.015 0.000 2.410 164 I HA 0.276 4.448 4.170 0.004 0.000 0.286 164 I C -0.553 175.362 176.117 -0.337 0.000 1.009 164 I CA -0.662 60.492 61.300 -0.244 0.000 1.111 164 I CB 1.475 39.096 38.000 -0.633 0.000 1.262 164 I HN 0.566 nan 8.210 nan 0.000 0.443 165 M N 7.483 126.789 119.600 -0.490 0.000 2.120 165 M HA 0.357 4.839 4.480 0.004 0.000 0.354 165 M C -0.068 175.987 176.300 -0.407 0.000 1.287 165 M CA 0.069 54.833 55.300 -0.893 0.000 1.103 165 M CB 0.822 32.938 32.600 -0.807 0.000 1.623 165 M HN 0.739 nan 8.290 nan 0.000 0.471 166 T N 1.413 115.764 114.554 -0.338 0.000 2.927 166 T HA 0.815 5.168 4.350 0.004 0.000 0.286 166 T C -0.140 174.481 174.700 -0.131 0.000 1.040 166 T CA -0.614 61.398 62.100 -0.147 0.000 1.010 166 T CB 1.605 70.428 68.868 -0.076 0.000 1.177 166 T HN 0.735 nan 8.240 nan 0.000 0.546 167 S N -1.055 114.603 115.700 -0.070 0.000 2.715 167 S HA 0.655 5.127 4.470 0.004 0.000 0.307 167 S C 1.539 176.121 174.600 -0.030 0.000 1.119 167 S CA -0.367 57.804 58.200 -0.048 0.000 0.937 167 S CB 0.939 64.119 63.200 -0.033 0.000 1.150 167 S HN 1.196 nan 8.310 nan 0.000 0.521 168 G N 0.278 109.067 108.800 -0.018 0.000 2.470 168 G HA2 -0.122 3.840 3.960 0.004 0.000 0.220 168 G HA3 -0.122 3.840 3.960 0.004 0.000 0.220 168 G C 1.021 175.917 174.900 -0.007 0.000 1.121 168 G CA 0.340 45.433 45.100 -0.011 0.000 0.766 168 G HN 0.775 nan 8.290 nan 0.000 0.553 169 R N 0.084 120.581 120.500 -0.005 0.000 2.388 169 R HA 0.255 4.597 4.340 0.004 0.000 0.247 169 R C 1.557 177.863 176.300 0.009 0.000 0.931 169 R CA 1.029 57.131 56.100 0.002 0.000 1.082 169 R CB 0.057 30.358 30.300 0.002 0.000 1.135 169 R HN 0.374 nan 8.270 nan 0.000 0.525 170 T N -4.873 109.682 114.554 0.003 0.000 3.100 170 T HA 0.091 4.443 4.350 0.004 0.000 0.255 170 T C 1.457 176.153 174.700 -0.006 0.000 0.893 170 T CA -0.192 61.920 62.100 0.020 0.000 0.882 170 T CB -0.128 68.760 68.868 0.034 0.000 1.266 170 T HN -0.000 nan 8.240 nan 0.000 0.528 171 M N 2.451 122.028 119.600 -0.039 0.000 2.226 171 M HA -0.131 4.351 4.480 0.004 0.000 0.257 171 M C 2.103 178.322 176.300 -0.137 0.000 1.070 171 M CA 2.506 57.752 55.300 -0.090 0.000 1.087 171 M CB -0.585 31.974 32.600 -0.069 0.000 1.278 171 M HN 0.273 nan 8.290 nan 0.000 0.426 172 E N -0.424 119.725 120.200 -0.086 0.000 2.051 172 E HA -0.128 4.224 4.350 0.004 0.000 0.192 172 E C 1.991 178.552 176.600 -0.065 0.000 0.991 172 E CA 2.060 58.409 56.400 -0.085 0.000 0.799 172 E CB -0.585 29.090 29.700 -0.042 0.000 0.748 172 E HN 0.622 nan 8.360 nan 0.000 0.449 173 S N -0.510 115.183 115.700 -0.010 0.000 2.370 173 S HA -0.174 4.298 4.470 0.004 0.000 0.226 173 S C 1.987 176.629 174.600 0.069 0.000 1.033 173 S CA 1.653 59.880 58.200 0.047 0.000 1.011 173 S CB -0.642 62.608 63.200 0.083 0.000 0.852 173 S HN 0.418 nan 8.310 nan 0.000 0.457 174 T N 2.311 116.876 114.554 0.017 0.000 2.622 174 T HA -0.112 4.241 4.350 0.004 0.000 0.266 174 T C 1.810 176.420 174.700 -0.149 0.000 1.047 174 T CA 1.325 63.433 62.100 0.015 0.000 1.159 174 T CB -0.304 68.526 68.868 -0.063 0.000 0.863 174 T HN 0.408 nan 8.240 nan 0.000 0.422 175 K N 0.944 121.038 120.400 -0.510 0.000 2.074 175 K HA -0.163 4.159 4.320 0.004 0.000 0.209 175 K C 2.466 178.934 176.600 -0.220 0.000 1.048 175 K CA 1.570 57.470 56.287 -0.645 0.000 0.926 175 K CB -0.166 31.966 32.500 -0.613 0.000 0.713 175 K HN 0.478 nan 8.250 nan 0.000 0.444 176 E N 0.020 120.163 120.200 -0.094 0.000 2.058 176 E HA -0.209 4.143 4.350 0.004 0.000 0.194 176 E C 1.883 178.510 176.600 0.045 0.000 0.997 176 E CA 1.197 57.586 56.400 -0.018 0.000 0.801 176 E CB -0.191 29.519 29.700 0.017 0.000 0.746 176 E HN 0.217 nan 8.360 nan 0.000 0.450 177 F N 0.657 120.612 119.950 0.008 0.000 2.069 177 F HA -0.237 4.292 4.527 0.004 0.000 0.298 177 F C 1.896 177.707 175.800 0.018 0.000 1.113 177 F CA 1.426 59.479 58.000 0.089 0.000 1.214 177 F CB -0.302 38.810 39.000 0.186 0.000 0.978 177 F HN -0.070 nan 8.300 nan 0.000 0.474 178 F N 0.546 120.372 119.950 -0.206 0.000 2.095 178 F HA -0.207 4.322 4.527 0.005 0.000 0.298 178 F C 2.624 177.926 175.800 -0.830 0.000 1.104 178 F CA 2.002 59.653 58.000 -0.583 0.000 1.232 178 F CB -1.451 37.241 39.000 -0.514 0.000 0.987 178 F HN -0.105 nan 8.300 nan 0.000 0.475 179 T N -0.335 113.971 114.554 -0.414 0.000 2.684 179 T HA -0.268 4.084 4.350 0.004 0.000 0.267 179 T C 2.027 176.566 174.700 -0.269 0.000 1.036 179 T CA 1.693 63.618 62.100 -0.291 0.000 1.148 179 T CB -0.335 68.475 68.868 -0.098 0.000 0.863 179 T HN 0.178 nan 8.240 nan 0.000 0.436 180 K N 0.348 120.572 120.400 -0.294 0.000 2.113 180 K HA -0.173 4.149 4.320 0.004 0.000 0.208 180 K C 1.651 177.916 176.600 -0.558 0.000 1.047 180 K CA 1.401 57.466 56.287 -0.370 0.000 0.928 180 K CB -0.109 32.165 32.500 -0.376 0.000 0.716 180 K HN 0.489 nan 8.250 nan 0.000 0.446 181 H N 0.420 119.084 119.070 -0.676 0.000 2.517 181 H HA 0.134 4.692 4.556 0.004 0.000 0.282 181 H C -0.250 174.697 175.328 -0.635 0.000 1.023 181 H CA 0.206 55.782 56.048 -0.786 0.000 1.169 181 H CB 0.443 29.337 29.762 -1.446 0.000 1.454 181 H HN 0.174 nan 8.280 nan 0.000 0.556 182 K N 0.233 120.441 120.400 -0.320 0.000 3.035 182 K HA -0.262 4.060 4.320 0.004 0.000 0.262 182 K C -0.702 175.959 176.600 0.101 0.000 1.024 182 K CA 0.614 56.877 56.287 -0.040 0.000 0.748 182 K CB -1.964 30.529 32.500 -0.012 0.000 1.247 182 K HN 0.490 nan 8.250 nan 0.000 0.482 183 Y N -2.411 117.759 120.300 -0.217 0.000 4.324 183 Y HA -0.325 4.227 4.550 0.004 0.000 0.224 183 Y C 0.631 176.572 175.900 0.068 0.000 1.113 183 Y CA 1.488 59.583 58.100 -0.008 0.000 1.887 183 Y CB -2.910 35.682 38.460 0.221 0.000 1.602 183 Y HN 0.438 nan 8.280 nan 0.000 0.654 184 F N -2.044 117.968 119.950 0.103 0.000 3.069 184 F HA -0.239 4.290 4.527 0.003 0.000 0.285 184 F C 1.636 177.518 175.800 0.138 0.000 0.827 184 F CA 1.689 59.742 58.000 0.088 0.000 1.108 184 F CB -1.472 37.565 39.000 0.061 0.000 1.252 184 F HN 0.591 nan 8.300 nan 0.000 0.483 185 G N -1.093 107.854 108.800 0.246 0.000 2.232 185 G HA2 -0.282 3.681 3.960 0.004 0.000 0.226 185 G HA3 -0.282 3.681 3.960 0.004 0.000 0.226 185 G C 0.262 175.289 174.900 0.211 0.000 0.996 185 G CA -0.072 45.149 45.100 0.202 0.000 0.626 185 G HN 0.426 nan 8.290 nan 0.000 0.509 186 L N 0.468 121.870 121.223 0.298 0.000 2.479 186 L HA 0.512 4.854 4.340 0.004 0.000 0.249 186 L C 0.907 177.886 176.870 0.183 0.000 1.178 186 L CA -0.615 54.381 54.840 0.260 0.000 0.811 186 L CB 0.505 42.793 42.059 0.382 0.000 1.187 186 L HN -0.026 nan 8.230 nan 0.000 0.480 187 K N 0.680 121.131 120.400 0.083 0.000 2.201 187 K HA 0.123 4.445 4.320 0.004 0.000 0.278 187 K C 0.531 177.009 176.600 -0.204 0.000 1.027 187 K CA -0.429 55.830 56.287 -0.047 0.000 0.909 187 K CB 1.766 34.248 32.500 -0.030 0.000 1.062 187 K HN 0.393 nan 8.250 nan 0.000 0.465 188 K N 2.247 122.340 120.400 -0.513 0.000 2.089 188 K HA -0.257 4.065 4.320 0.004 0.000 0.210 188 K C 0.702 177.096 176.600 -0.342 0.000 1.048 188 K CA 2.061 57.830 56.287 -0.863 0.000 0.926 188 K CB 0.178 32.233 32.500 -0.741 0.000 0.714 188 K HN 0.474 nan 8.250 nan 0.000 0.448 189 E N 0.300 120.384 120.200 -0.194 0.000 2.472 189 E HA -0.089 4.263 4.350 0.004 0.000 0.200 189 E C 0.602 177.148 176.600 -0.090 0.000 1.046 189 E CA 0.681 57.019 56.400 -0.104 0.000 0.871 189 E CB 0.041 29.701 29.700 -0.065 0.000 0.806 189 E HN 0.336 nan 8.360 nan 0.000 0.533 190 N N -0.036 118.611 118.700 -0.088 0.000 2.204 190 N HA 0.086 4.829 4.740 0.004 0.000 0.219 190 N C -0.954 174.515 175.510 -0.069 0.000 1.151 190 N CA 0.100 53.110 53.050 -0.067 0.000 0.867 190 N CB 1.506 39.990 38.487 -0.006 0.000 1.043 190 N HN -0.059 nan 8.380 nan 0.000 0.516 191 V N 2.293 122.140 119.914 -0.110 0.000 2.407 191 V HA 0.469 4.591 4.120 0.004 0.000 0.291 191 V C -0.141 175.705 176.094 -0.412 0.000 1.018 191 V CA -0.585 61.583 62.300 -0.220 0.000 0.842 191 V CB 1.944 33.714 31.823 -0.089 0.000 0.996 191 V HN -0.019 nan 8.190 nan 0.000 0.426 192 I N 5.480 125.759 120.570 -0.486 0.000 2.390 192 I HA 0.450 4.622 4.170 0.004 0.000 0.283 192 I C -0.716 175.292 176.117 -0.182 0.000 1.016 192 I CA -0.225 60.915 61.300 -0.266 0.000 1.151 192 I CB 1.108 39.025 38.000 -0.139 0.000 1.293 192 I HN 0.387 nan 8.210 nan 0.000 0.458 193 F N 6.876 126.848 119.950 0.036 0.000 2.384 193 F HA 0.558 5.087 4.527 0.003 0.000 0.338 193 F C 0.089 176.013 175.800 0.207 0.000 1.103 193 F CA -0.508 57.499 58.000 0.012 0.000 1.157 193 F CB 0.936 39.866 39.000 -0.117 0.000 1.167 193 F HN 0.311 nan 8.300 nan 0.000 0.529 194 F N -0.210 119.829 119.950 0.148 0.000 2.641 194 F HA 0.517 5.046 4.527 0.004 0.000 0.308 194 F C -1.298 174.538 175.800 0.060 0.000 1.105 194 F CA -1.154 56.901 58.000 0.091 0.000 0.964 194 F CB 1.345 40.388 39.000 0.072 0.000 1.294 194 F HN 0.398 nan 8.300 nan 0.000 0.442 195 Q N 2.614 122.447 119.800 0.056 0.000 2.230 195 Q HA 0.360 4.703 4.340 0.004 0.000 0.253 195 Q C -0.896 175.102 176.000 -0.003 0.000 0.919 195 Q CA -0.963 54.815 55.803 -0.041 0.000 0.908 195 Q CB 1.986 30.730 28.738 0.009 0.000 1.245 195 Q HN 0.836 nan 8.270 nan 0.000 0.437 196 Q N 0.879 120.640 119.800 -0.065 0.000 2.205 196 Q HA 0.638 4.980 4.340 0.004 0.000 0.249 196 Q C 0.090 176.094 176.000 0.007 0.000 0.948 196 Q CA -0.884 54.910 55.803 -0.014 0.000 0.895 196 Q CB 1.031 29.733 28.738 -0.060 0.000 1.249 196 Q HN 0.650 nan 8.270 nan 0.000 0.458 197 G N 0.707 109.525 108.800 0.029 0.000 2.683 197 G HA2 0.370 4.332 3.960 0.004 0.000 0.260 197 G HA3 0.370 4.332 3.960 0.004 0.000 0.260 197 G C -0.922 173.993 174.900 0.025 0.000 1.238 197 G CA -0.553 44.567 45.100 0.033 0.000 0.934 197 G HN 0.597 nan 8.290 nan 0.000 0.534 198 M N -1.110 118.505 119.600 0.025 0.000 2.658 198 M HA 0.691 5.174 4.480 0.004 0.000 0.295 198 M C -0.998 175.317 176.300 0.026 0.000 1.248 198 M CA -0.421 54.890 55.300 0.019 0.000 0.843 198 M CB 2.491 35.095 32.600 0.006 0.000 1.749 198 M HN 0.335 nan 8.290 nan 0.000 0.464 199 L N 2.720 123.956 121.223 0.022 0.000 2.409 199 L HA 0.704 5.046 4.340 0.004 0.000 0.262 199 L C -2.448 174.426 176.870 0.007 0.000 0.992 199 L CA -1.735 53.118 54.840 0.020 0.000 0.817 199 L CB 2.644 44.721 42.059 0.031 0.000 1.350 199 L HN 0.485 nan 8.230 nan 0.000 0.411 200 P HA 0.256 nan 4.420 nan 0.000 0.281 200 P C -0.988 176.316 177.300 0.007 0.000 1.249 200 P CA -0.403 62.698 63.100 0.002 0.000 0.810 200 P CB 1.547 33.247 31.700 -0.001 0.000 1.008 201 A N 3.525 126.347 122.820 0.003 0.000 2.351 201 A HA 0.581 4.903 4.320 0.004 0.000 0.257 201 A C 0.217 177.785 177.584 -0.027 0.000 1.087 201 A CA -0.194 51.836 52.037 -0.012 0.000 0.798 201 A CB -0.180 18.808 19.000 -0.021 0.000 1.033 201 A HN 0.567 nan 8.150 nan 0.000 0.488 202 M N 1.451 121.021 119.600 -0.049 0.000 2.518 202 M HA 0.340 4.822 4.480 0.004 0.000 0.300 202 M C 0.400 176.591 176.300 -0.182 0.000 1.175 202 M CA -0.510 54.730 55.300 -0.100 0.000 0.890 202 M CB 2.483 35.027 32.600 -0.094 0.000 1.710 202 M HN 0.881 nan 8.290 nan 0.000 0.453 203 S N 0.480 116.039 115.700 -0.235 0.000 2.624 203 S HA 0.338 4.810 4.470 0.004 0.000 0.263 203 S C 0.629 175.119 174.600 -0.183 0.000 1.287 203 S CA -0.353 57.673 58.200 -0.291 0.000 0.990 203 S CB 0.306 63.384 63.200 -0.202 0.000 0.950 203 S HN 0.605 nan 8.310 nan 0.000 0.561 204 F N 0.994 120.979 119.950 0.058 0.000 2.269 204 F HA -0.044 4.485 4.527 0.004 0.000 0.301 204 F C 1.892 177.823 175.800 0.218 0.000 1.082 204 F CA 1.278 59.377 58.000 0.164 0.000 1.360 204 F CB -0.495 38.547 39.000 0.070 0.000 1.041 204 F HN 0.719 nan 8.300 nan 0.000 0.512 205 D N -1.284 119.225 120.400 0.181 0.000 2.319 205 D HA 0.218 4.860 4.640 0.004 0.000 0.230 205 D C 1.552 177.739 176.300 -0.190 0.000 1.094 205 D CA 0.633 54.674 54.000 0.068 0.000 0.856 205 D CB -0.001 40.806 40.800 0.011 0.000 0.915 205 D HN 0.219 nan 8.370 nan 0.000 0.517 206 G N -0.082 108.355 108.800 -0.606 0.000 2.136 206 G HA2 -0.286 3.677 3.960 0.004 0.000 0.242 206 G HA3 -0.286 3.677 3.960 0.004 0.000 0.242 206 G C -0.073 174.446 174.900 -0.636 0.000 0.989 206 G CA -0.211 44.076 45.100 -1.354 0.000 0.682 206 G HN 0.264 nan 8.290 nan 0.000 0.522 207 K N 0.626 120.795 120.400 -0.386 0.000 2.234 207 K HA 0.609 4.931 4.320 0.004 0.000 0.277 207 K C 1.059 177.612 176.600 -0.077 0.000 1.038 207 K CA -0.909 55.236 56.287 -0.236 0.000 0.888 207 K CB 0.653 32.919 32.500 -0.389 0.000 1.091 207 K HN 0.337 nan 8.250 nan 0.000 0.467 208 I N 4.629 125.274 120.570 0.125 0.000 2.752 208 I HA -0.067 4.106 4.170 0.004 0.000 0.289 208 I C 0.440 176.677 176.117 0.199 0.000 1.197 208 I CA 0.345 61.729 61.300 0.140 0.000 1.432 208 I CB 0.194 38.293 38.000 0.166 0.000 1.359 208 I HN 0.365 nan 8.210 nan 0.000 0.571 209 I N 7.188 127.808 120.570 0.083 0.000 2.365 209 I HA 0.233 4.406 4.170 0.004 0.000 0.291 209 I C -0.022 176.153 176.117 0.097 0.000 1.004 209 I CA -0.442 60.907 61.300 0.082 0.000 1.311 209 I CB 1.004 39.008 38.000 0.006 0.000 1.401 209 I HN 0.364 nan 8.210 nan 0.000 0.491 210 L N 6.136 127.434 121.223 0.124 0.000 2.276 210 L HA 0.211 4.553 4.340 0.004 0.000 0.286 210 L C 1.358 178.266 176.870 0.064 0.000 1.061 210 L CA 0.080 54.968 54.840 0.080 0.000 0.807 210 L CB 1.485 43.586 42.059 0.070 0.000 1.177 210 L HN 0.714 nan 8.230 nan 0.000 0.429 211 E N 2.101 122.321 120.200 0.033 0.000 2.060 211 E HA -0.025 4.328 4.350 0.004 0.000 0.189 211 E C -0.090 176.487 176.600 -0.039 0.000 0.974 211 E CA 0.749 57.161 56.400 0.020 0.000 0.808 211 E CB 0.612 30.320 29.700 0.014 0.000 0.768 211 E HN 0.515 nan 8.360 nan 0.000 0.453 212 E N -0.202 119.961 120.200 -0.061 0.000 2.312 212 E HA 0.178 4.530 4.350 0.004 0.000 0.267 212 E C 0.128 176.625 176.600 -0.171 0.000 0.894 212 E CA -0.484 55.847 56.400 -0.116 0.000 0.773 212 E CB 1.575 31.231 29.700 -0.072 0.000 1.241 212 E HN 0.034 nan 8.360 nan 0.000 0.432 213 K N 0.874 121.094 120.400 -0.301 0.000 2.286 213 K HA -0.156 4.167 4.320 0.004 0.000 0.203 213 K C 1.008 177.566 176.600 -0.071 0.000 1.045 213 K CA 1.429 57.480 56.287 -0.394 0.000 0.935 213 K CB 0.035 32.291 32.500 -0.406 0.000 0.737 213 K HN 0.364 nan 8.250 nan 0.000 0.460 214 N N 0.125 118.799 118.700 -0.045 0.000 2.170 214 N HA 0.034 4.777 4.740 0.004 0.000 0.222 214 N C -0.576 174.954 175.510 0.033 0.000 1.218 214 N CA -0.134 52.930 53.050 0.022 0.000 0.889 214 N CB 0.668 39.153 38.487 -0.003 0.000 1.083 214 N HN -0.139 nan 8.380 nan 0.000 0.520 215 K N 0.634 121.040 120.400 0.010 0.000 2.513 215 K HA 0.400 4.723 4.320 0.004 0.000 0.251 215 K C -1.492 175.122 176.600 0.023 0.000 0.939 215 K CA -0.595 55.704 56.287 0.020 0.000 0.793 215 K CB 2.223 34.725 32.500 0.004 0.000 1.241 215 K HN -0.140 nan 8.250 nan 0.000 0.431 216 V N 2.714 122.650 119.914 0.037 0.000 2.583 216 V HA 0.261 4.384 4.120 0.004 0.000 0.287 216 V C 0.197 176.309 176.094 0.030 0.000 1.051 216 V CA -0.554 61.771 62.300 0.041 0.000 1.010 216 V CB 1.544 33.396 31.823 0.047 0.000 0.988 216 V HN 0.846 nan 8.190 nan 0.000 0.478 217 S N 6.681 122.401 115.700 0.033 0.000 2.466 217 S HA 0.350 4.823 4.470 0.004 0.000 0.286 217 S C -0.273 174.338 174.600 0.018 0.000 1.221 217 S CA -0.393 57.823 58.200 0.026 0.000 1.091 217 S CB -0.435 62.785 63.200 0.033 0.000 0.956 217 S HN 0.533 nan 8.310 nan 0.000 0.501 218 M N 3.414 123.022 119.600 0.014 0.000 2.644 218 M HA 0.764 5.246 4.480 0.004 0.000 0.304 218 M C -0.375 175.930 176.300 0.010 0.000 1.215 218 M CA -0.691 54.615 55.300 0.009 0.000 0.871 218 M CB 1.704 34.308 32.600 0.006 0.000 1.740 218 M HN 0.673 nan 8.290 nan 0.000 0.464 219 A N 2.263 125.089 122.820 0.010 0.000 2.594 219 A HA 0.904 5.226 4.320 0.004 0.000 0.295 219 A C -2.869 174.723 177.584 0.014 0.000 1.071 219 A CA -1.211 50.833 52.037 0.012 0.000 0.685 219 A CB 1.547 20.556 19.000 0.016 0.000 1.285 219 A HN 0.514 nan 8.150 nan 0.000 0.405 220 P HA 0.101 nan 4.420 nan 0.000 0.267 220 P C -0.591 176.723 177.300 0.024 0.000 1.200 220 P CA 0.361 63.466 63.100 0.009 0.000 0.772 220 P CB 0.527 32.225 31.700 -0.003 0.000 0.855 221 D N 1.000 121.418 120.400 0.029 0.000 2.504 221 D HA 0.239 4.881 4.640 0.004 0.000 0.243 221 D C 0.919 177.248 176.300 0.048 0.000 1.203 221 D CA -0.312 53.718 54.000 0.051 0.000 0.847 221 D CB -0.928 39.915 40.800 0.072 0.000 0.973 221 D HN 0.673 nan 8.370 nan 0.000 0.490 222 G N 1.256 110.083 108.800 0.045 0.000 2.690 222 G HA2 -0.239 3.724 3.960 0.004 0.000 0.686 222 G HA3 -0.239 3.724 3.960 0.004 0.000 0.686 222 G C 0.444 175.355 174.900 0.019 0.000 1.277 222 G CA -0.304 44.837 45.100 0.067 0.000 0.799 222 G HN 0.312 nan 8.290 nan 0.000 0.613 223 N N -0.137 118.568 118.700 0.008 0.000 2.512 223 N HA 0.087 4.830 4.740 0.004 0.000 0.183 223 N C 2.038 177.496 175.510 -0.086 0.000 1.073 223 N CA 1.970 54.989 53.050 -0.052 0.000 0.911 223 N CB -0.238 38.211 38.487 -0.064 0.000 0.964 223 N HN 1.264 nan 8.380 nan 0.000 0.447 224 G N -0.368 108.410 108.800 -0.036 0.000 2.744 224 G HA2 0.019 3.981 3.960 0.004 0.000 0.211 224 G HA3 0.019 3.981 3.960 0.004 0.000 0.211 224 G C 1.295 176.153 174.900 -0.070 0.000 1.143 224 G CA 0.260 45.345 45.100 -0.026 0.000 0.788 224 G HN 0.464 nan 8.290 nan 0.000 0.534 225 G N 0.785 109.544 108.800 -0.067 0.000 2.708 225 G HA2 -0.010 3.952 3.960 0.004 0.000 0.210 225 G HA3 -0.010 3.952 3.960 0.004 0.000 0.210 225 G C 1.546 176.394 174.900 -0.088 0.000 1.141 225 G CA 0.652 45.726 45.100 -0.042 0.000 0.788 225 G HN 0.426 nan 8.290 nan 0.000 0.531 226 L N -0.498 120.579 121.223 -0.243 0.000 2.042 226 L HA -0.051 4.292 4.340 0.004 0.000 0.210 226 L C 2.478 179.174 176.870 -0.291 0.000 1.076 226 L CA 1.663 56.327 54.840 -0.293 0.000 0.749 226 L CB -0.668 41.076 42.059 -0.524 0.000 0.893 226 L HN 0.353 nan 8.230 nan 0.000 0.432 227 Y N -0.387 119.926 120.300 0.022 0.000 2.200 227 Y HA -0.130 4.423 4.550 0.004 0.000 0.290 227 Y C 2.742 178.630 175.900 -0.019 0.000 1.137 227 Y CA 1.387 59.468 58.100 -0.032 0.000 1.163 227 Y CB -0.411 38.000 38.460 -0.082 0.000 0.988 227 Y HN 0.102 nan 8.280 nan 0.000 0.518 228 R N -0.040 120.521 120.500 0.102 0.000 2.115 228 R HA -0.067 4.275 4.340 0.004 0.000 0.226 228 R C 2.477 178.820 176.300 0.071 0.000 1.100 228 R CA 0.820 56.966 56.100 0.076 0.000 0.980 228 R CB -0.403 29.946 30.300 0.081 0.000 0.875 228 R HN 0.342 nan 8.270 nan 0.000 0.445 229 A N 1.120 123.998 122.820 0.097 0.000 1.930 229 A HA -0.108 4.215 4.320 0.004 0.000 0.217 229 A C 2.093 179.763 177.584 0.143 0.000 1.175 229 A CA 1.037 53.190 52.037 0.192 0.000 0.627 229 A CB -0.398 18.789 19.000 0.312 0.000 0.815 229 A HN 0.175 nan 8.150 nan 0.000 0.443 230 L N -0.964 120.270 121.223 0.020 0.000 2.141 230 L HA -0.154 4.188 4.340 0.004 0.000 0.209 230 L C 3.024 179.812 176.870 -0.135 0.000 1.094 230 L CA 0.917 55.636 54.840 -0.200 0.000 0.763 230 L CB -0.457 41.499 42.059 -0.173 0.000 0.908 230 L HN 0.444 nan 8.230 nan 0.000 0.437 231 A N 0.010 122.800 122.820 -0.050 0.000 1.872 231 A HA -0.060 4.262 4.320 0.004 0.000 0.214 231 A C 2.547 180.115 177.584 -0.027 0.000 1.187 231 A CA 1.343 53.354 52.037 -0.042 0.000 0.614 231 A CB -0.671 18.317 19.000 -0.019 0.000 0.826 231 A HN 0.342 nan 8.150 nan 0.000 0.442 232 A N -1.580 121.243 122.820 0.005 0.000 1.940 232 A HA -0.157 4.165 4.320 0.004 0.000 0.219 232 A C 1.870 179.463 177.584 0.016 0.000 1.176 232 A CA 1.649 53.699 52.037 0.022 0.000 0.631 232 A CB -0.246 18.786 19.000 0.053 0.000 0.814 232 A HN 0.419 nan 8.150 nan 0.000 0.446 233 Q N -0.289 119.509 119.800 -0.004 0.000 2.189 233 Q HA 0.097 4.440 4.340 0.004 0.000 0.221 233 Q C -0.529 175.429 176.000 -0.069 0.000 0.848 233 Q CA -0.261 55.534 55.803 -0.014 0.000 1.007 233 Q CB 0.107 28.861 28.738 0.028 0.000 1.116 233 Q HN 0.671 nan 8.270 nan 0.000 0.481 234 N N 0.963 119.617 118.700 -0.077 0.000 2.701 234 N HA -0.214 4.528 4.740 0.004 0.000 0.250 234 N C 0.765 176.196 175.510 -0.132 0.000 1.046 234 N CA 0.407 53.406 53.050 -0.086 0.000 0.733 234 N CB -0.664 37.796 38.487 -0.046 0.000 0.973 234 N HN 0.315 nan 8.380 nan 0.000 0.541 235 I N -0.518 119.907 120.570 -0.241 0.000 2.286 235 I HA -0.167 4.005 4.170 0.004 0.000 0.248 235 I C 2.356 178.288 176.117 -0.308 0.000 1.115 235 I CA 0.849 61.933 61.300 -0.360 0.000 1.392 235 I CB -0.868 36.702 38.000 -0.717 0.000 1.065 235 I HN 0.060 nan 8.210 nan 0.000 0.418 236 V N 0.973 120.739 119.914 -0.247 0.000 2.343 236 V HA -0.238 3.885 4.120 0.004 0.000 0.247 236 V C 2.496 178.520 176.094 -0.117 0.000 1.051 236 V CA 1.622 63.809 62.300 -0.188 0.000 1.036 236 V CB -0.765 30.969 31.823 -0.148 0.000 0.654 236 V HN 0.289 nan 8.190 nan 0.000 0.451 237 E N 0.137 120.283 120.200 -0.090 0.000 2.077 237 E HA -0.214 4.138 4.350 0.004 0.000 0.193 237 E C 2.083 178.670 176.600 -0.022 0.000 0.989 237 E CA 1.407 57.779 56.400 -0.047 0.000 0.800 237 E CB -0.487 29.191 29.700 -0.037 0.000 0.746 237 E HN 0.628 nan 8.360 nan 0.000 0.452 238 D N -0.001 120.388 120.400 -0.020 0.000 2.106 238 D HA -0.200 4.442 4.640 0.004 0.000 0.191 238 D C 1.880 178.226 176.300 0.075 0.000 0.997 238 D CA 1.329 55.356 54.000 0.045 0.000 0.834 238 D CB -0.010 40.852 40.800 0.103 0.000 0.956 238 D HN 0.197 nan 8.370 nan 0.000 0.448 239 M N 0.361 119.976 119.600 0.024 0.000 2.108 239 M HA -0.175 4.308 4.480 0.004 0.000 0.261 239 M C 2.165 178.491 176.300 0.045 0.000 1.066 239 M CA 1.524 56.851 55.300 0.045 0.000 1.107 239 M CB -0.238 32.310 32.600 -0.086 0.000 1.356 239 M HN 0.005 nan 8.290 nan 0.000 0.406 240 E N -0.004 120.205 120.200 0.014 0.000 2.106 240 E HA -0.208 4.145 4.350 0.004 0.000 0.192 240 E C 2.072 178.696 176.600 0.040 0.000 0.984 240 E CA 1.033 57.450 56.400 0.029 0.000 0.806 240 E CB -0.166 29.540 29.700 0.012 0.000 0.750 240 E HN 0.578 nan 8.360 nan 0.000 0.458 241 Q N 0.416 120.237 119.800 0.035 0.000 2.135 241 Q HA -0.132 4.210 4.340 0.004 0.000 0.204 241 Q C 1.999 178.026 176.000 0.045 0.000 0.981 241 Q CA 1.153 56.977 55.803 0.036 0.000 0.856 241 Q CB -0.046 28.712 28.738 0.033 0.000 0.902 241 Q HN 0.138 nan 8.270 nan 0.000 0.425 242 R N -0.915 119.623 120.500 0.062 0.000 2.276 242 R HA 0.030 4.372 4.340 0.004 0.000 0.203 242 R C 0.971 177.308 176.300 0.062 0.000 1.017 242 R CA 0.587 56.726 56.100 0.065 0.000 1.010 242 R CB 0.294 30.649 30.300 0.090 0.000 0.900 242 R HN 0.374 nan 8.270 nan 0.000 0.469 243 G N 1.032 109.874 108.800 0.069 0.000 2.137 243 G HA2 -0.212 3.750 3.960 0.004 0.000 0.237 243 G HA3 -0.212 3.750 3.960 0.004 0.000 0.237 243 G C 0.064 175.029 174.900 0.109 0.000 1.002 243 G CA -0.390 44.757 45.100 0.079 0.000 0.702 243 G HN 0.088 nan 8.290 nan 0.000 0.515 244 I N -0.015 120.622 120.570 0.113 0.000 2.575 244 I HA 0.178 4.350 4.170 0.004 0.000 0.285 244 I C 1.291 177.514 176.117 0.178 0.000 1.085 244 I CA -0.593 60.786 61.300 0.132 0.000 1.403 244 I CB 0.844 38.915 38.000 0.119 0.000 1.409 244 I HN 0.403 nan 8.210 nan 0.000 0.557 245 W N 5.136 126.445 121.300 0.016 0.000 2.850 245 W HA 0.128 4.790 4.660 0.004 0.000 0.260 245 W C -0.147 176.364 176.519 -0.014 0.000 1.129 245 W CA 0.107 57.462 57.345 0.015 0.000 1.587 245 W CB 0.568 30.044 29.460 0.028 0.000 1.041 245 W HN 0.381 nan 8.180 nan 0.000 0.614 246 S N 2.426 118.122 115.700 -0.006 0.000 2.489 246 S HA 0.495 4.967 4.470 0.004 0.000 0.291 246 S C -0.428 174.089 174.600 -0.138 0.000 1.151 246 S CA -0.484 57.590 58.200 -0.211 0.000 1.082 246 S CB 1.989 65.268 63.200 0.131 0.000 1.019 246 S HN -0.029 nan 8.310 nan 0.000 0.492 247 I N 3.102 123.519 120.570 -0.256 0.000 2.436 247 I HA 0.258 4.430 4.170 0.004 0.000 0.289 247 I C -0.443 175.704 176.117 0.049 0.000 1.010 247 I CA -0.500 60.791 61.300 -0.014 0.000 1.098 247 I CB 1.431 39.456 38.000 0.042 0.000 1.266 247 I HN 0.720 nan 8.210 nan 0.000 0.434 248 H N 6.389 125.528 119.070 0.115 0.000 2.597 248 H HA 0.546 5.104 4.556 0.004 0.000 0.303 248 H C -1.302 174.215 175.328 0.314 0.000 1.057 248 H CA -0.459 55.715 56.048 0.209 0.000 1.261 248 H CB 0.966 30.873 29.762 0.241 0.000 1.397 248 H HN 0.255 nan 8.280 nan 0.000 0.461 249 V N 8.050 128.023 119.914 0.098 0.000 2.439 249 V HA 0.292 4.414 4.120 0.004 0.000 0.282 249 V C -0.666 175.418 176.094 -0.018 0.000 1.039 249 V CA -0.435 61.913 62.300 0.081 0.000 0.913 249 V CB 0.063 32.006 31.823 0.201 0.000 0.983 249 V HN 0.827 nan 8.190 nan 0.000 0.460 250 Y N 2.494 122.697 120.300 -0.162 0.000 2.597 250 Y HA 0.695 5.247 4.550 0.004 0.000 0.340 250 Y C -0.478 175.418 175.900 -0.006 0.000 1.097 250 Y CA -1.345 56.675 58.100 -0.132 0.000 1.037 250 Y CB 0.960 39.300 38.460 -0.201 0.000 1.305 250 Y HN 0.635 nan 8.280 nan 0.000 0.463 251 C N 2.833 122.165 119.300 0.054 0.000 2.527 251 C HA 0.353 4.815 4.460 0.004 0.000 0.396 251 C C 1.693 176.728 174.990 0.075 0.000 1.289 251 C CA 0.107 59.134 59.018 0.015 0.000 2.047 251 C CB 0.624 28.413 27.740 0.082 0.000 2.568 251 C HN 0.968 nan 8.230 nan 0.000 0.573 252 V N 4.205 124.112 119.914 -0.011 0.000 2.809 252 V HA -0.053 4.069 4.120 0.004 0.000 0.256 252 V C 1.820 177.933 176.094 0.032 0.000 1.080 252 V CA 2.619 64.939 62.300 0.034 0.000 1.102 252 V CB -0.443 31.346 31.823 -0.056 0.000 0.705 252 V HN 1.050 nan 8.190 nan 0.000 0.475 253 D N -0.381 120.026 120.400 0.011 0.000 2.349 253 D HA -0.032 4.610 4.640 0.004 0.000 0.224 253 D C 0.696 176.978 176.300 -0.031 0.000 1.029 253 D CA 0.060 54.038 54.000 -0.036 0.000 0.879 253 D CB -0.580 40.179 40.800 -0.067 0.000 0.906 253 D HN 0.497 nan 8.370 nan 0.000 0.528 254 N N 0.849 119.574 118.700 0.041 0.000 2.462 254 N HA 0.092 4.834 4.740 0.004 0.000 0.242 254 N C 0.529 176.049 175.510 0.015 0.000 1.010 254 N CA -0.552 52.510 53.050 0.021 0.000 0.939 254 N CB 0.601 39.169 38.487 0.135 0.000 1.127 254 N HN 0.159 nan 8.380 nan 0.000 0.509 255 I N 3.355 123.897 120.570 -0.047 0.000 2.567 255 I HA -0.132 4.040 4.170 0.004 0.000 0.257 255 I C 0.789 176.879 176.117 -0.044 0.000 1.184 255 I CA 1.037 62.309 61.300 -0.047 0.000 1.451 255 I CB 0.289 38.238 38.000 -0.085 0.000 1.089 255 I HN 0.601 nan 8.210 nan 0.000 0.441 256 L N 0.094 121.294 121.223 -0.037 0.000 2.592 256 L HA 0.158 4.500 4.340 0.004 0.000 0.227 256 L C 0.898 177.772 176.870 0.008 0.000 1.127 256 L CA -0.361 54.464 54.840 -0.025 0.000 0.884 256 L CB 0.126 42.172 42.059 -0.021 0.000 1.065 256 L HN -0.015 nan 8.230 nan 0.000 0.457 257 V N 2.225 122.157 119.914 0.031 0.000 2.539 257 V HA -0.115 4.007 4.120 0.004 0.000 0.300 257 V C 0.679 176.751 176.094 -0.037 0.000 1.019 257 V CA 0.275 62.596 62.300 0.035 0.000 1.160 257 V CB 0.273 32.138 31.823 0.071 0.000 0.901 257 V HN 0.299 nan 8.190 nan 0.000 0.481 258 K N 6.336 126.734 120.400 -0.003 0.000 2.111 258 K HA 0.272 4.594 4.320 0.004 0.000 0.249 258 K C -0.387 176.278 176.600 0.110 0.000 1.157 258 K CA -0.372 55.912 56.287 -0.006 0.000 1.048 258 K CB 0.521 33.053 32.500 0.054 0.000 1.498 258 K HN 0.656 nan 8.250 nan 0.000 0.344 259 V N 2.122 122.041 119.914 0.008 0.000 2.557 259 V HA -0.069 4.053 4.120 0.004 0.000 0.301 259 V C 1.131 177.322 176.094 0.162 0.000 1.026 259 V CA 0.704 62.966 62.300 -0.065 0.000 1.137 259 V CB 0.337 31.967 31.823 -0.322 0.000 0.917 259 V HN 0.949 nan 8.190 nan 0.000 0.484 260 A N 3.725 126.736 122.820 0.318 0.000 2.872 260 A HA -0.202 4.120 4.320 0.004 0.000 0.273 260 A C 0.603 178.200 177.584 0.021 0.000 1.442 260 A CA 0.823 52.946 52.037 0.142 0.000 0.801 260 A CB -2.006 17.036 19.000 0.070 0.000 1.031 260 A HN 1.163 nan 8.150 nan 0.000 0.582 261 D N 0.001 120.408 120.400 0.012 0.000 2.554 261 D HA 0.147 4.789 4.640 0.004 0.000 0.251 261 D C -0.031 176.283 176.300 0.023 0.000 1.213 261 D CA -0.477 53.581 54.000 0.097 0.000 0.900 261 D CB 0.680 41.555 40.800 0.125 0.000 1.135 261 D HN 0.358 nan 8.370 nan 0.000 0.522 262 P HA -0.160 nan 4.420 nan 0.000 0.218 262 P C 1.133 178.443 177.300 0.017 0.000 1.149 262 P CA 1.000 64.082 63.100 -0.030 0.000 0.817 262 P CB 0.313 31.964 31.700 -0.081 0.000 0.785 263 R N -1.293 119.253 120.500 0.075 0.000 2.066 263 R HA -0.087 4.255 4.340 0.004 0.000 0.232 263 R C 2.412 178.654 176.300 -0.096 0.000 1.131 263 R CA 1.196 57.363 56.100 0.112 0.000 0.955 263 R CB -1.039 29.402 30.300 0.235 0.000 0.851 263 R HN 0.149 nan 8.270 nan 0.000 0.432 264 F N 1.651 121.401 119.950 -0.333 0.000 2.146 264 F HA -0.072 4.458 4.527 0.004 0.000 0.298 264 F C 1.895 177.440 175.800 -0.426 0.000 1.096 264 F CA 1.064 58.701 58.000 -0.604 0.000 1.275 264 F CB -0.289 38.516 39.000 -0.325 0.000 1.008 264 F HN -0.114 nan 8.300 nan 0.000 0.480 265 I N 0.122 120.491 120.570 -0.335 0.000 2.226 265 I HA -0.225 3.947 4.170 0.004 0.000 0.245 265 I C 2.742 178.639 176.117 -0.365 0.000 1.100 265 I CA 1.459 62.543 61.300 -0.360 0.000 1.374 265 I CB -1.277 36.684 38.000 -0.065 0.000 1.057 265 I HN 0.283 nan 8.210 nan 0.000 0.413 266 G N 0.569 109.241 108.800 -0.214 0.000 2.422 266 G HA2 -0.315 3.647 3.960 0.004 0.000 0.218 266 G HA3 -0.315 3.647 3.960 0.004 0.000 0.218 266 G C 1.598 176.282 174.900 -0.359 0.000 1.146 266 G CA 0.543 45.560 45.100 -0.139 0.000 0.769 266 G HN 0.358 nan 8.290 nan 0.000 0.547 267 F N 1.373 120.819 119.950 -0.839 0.000 2.075 267 F HA -0.140 4.389 4.527 0.004 0.000 0.297 267 F C 2.700 177.932 175.800 -0.946 0.000 1.113 267 F CA 1.575 58.755 58.000 -1.368 0.000 1.218 267 F CB -0.621 37.379 39.000 -1.666 0.000 0.984 267 F HN 0.195 nan 8.300 nan 0.000 0.472 268 C N 0.837 119.502 119.300 -1.060 0.000 2.429 268 C HA -0.169 4.293 4.460 0.004 0.000 0.277 268 C C 2.836 177.296 174.990 -0.883 0.000 1.262 268 C CA 0.634 58.901 59.018 -1.252 0.000 1.733 268 C CB -1.280 25.196 27.740 -2.107 0.000 2.010 268 C HN 0.519 nan 8.230 nan 0.000 0.483 269 I N 0.705 120.891 120.570 -0.640 0.000 2.127 269 I HA -0.233 3.939 4.170 0.004 0.000 0.241 269 I C 2.668 178.633 176.117 -0.254 0.000 1.075 269 I CA 1.665 62.810 61.300 -0.259 0.000 1.334 269 I CB -1.632 36.310 38.000 -0.097 0.000 1.040 269 I HN 0.506 nan 8.210 nan 0.000 0.405 270 Q N 0.289 119.914 119.800 -0.292 0.000 2.234 270 Q HA -0.221 4.121 4.340 0.004 0.000 0.206 270 Q C 1.610 177.457 176.000 -0.255 0.000 0.980 270 Q CA 1.289 56.977 55.803 -0.193 0.000 0.869 270 Q CB 0.123 28.834 28.738 -0.045 0.000 0.912 270 Q HN 0.206 nan 8.270 nan 0.000 0.436 271 K N -0.983 119.135 120.400 -0.469 0.000 2.444 271 K HA 0.082 4.404 4.320 0.004 0.000 0.193 271 K C 0.615 177.040 176.600 -0.292 0.000 1.024 271 K CA 0.615 56.634 56.287 -0.446 0.000 1.077 271 K CB 0.146 32.186 32.500 -0.767 0.000 0.833 271 K HN 0.324 nan 8.250 nan 0.000 0.517 272 G N 0.568 109.230 108.800 -0.230 0.000 2.221 272 G HA2 -0.264 3.698 3.960 0.004 0.000 0.265 272 G HA3 -0.264 3.698 3.960 0.004 0.000 0.265 272 G C 0.179 175.027 174.900 -0.086 0.000 1.041 272 G CA 0.300 45.338 45.100 -0.104 0.000 0.807 272 G HN 0.489 nan 8.290 nan 0.000 0.502 273 A N -0.162 122.552 122.820 -0.177 0.000 2.322 273 A HA 0.640 4.962 4.320 0.004 0.000 0.269 273 A C 1.203 178.833 177.584 0.076 0.000 1.094 273 A CA 0.528 52.479 52.037 -0.143 0.000 0.807 273 A CB 0.531 19.318 19.000 -0.353 0.000 1.047 273 A HN 0.677 nan 8.150 nan 0.000 0.487 274 D N -0.821 119.591 120.400 0.019 0.000 2.407 274 D HA 0.127 4.769 4.640 0.004 0.000 0.208 274 D C 0.018 176.330 176.300 0.020 0.000 1.083 274 D CA 0.066 54.082 54.000 0.025 0.000 0.844 274 D CB -0.083 40.620 40.800 -0.161 0.000 0.967 274 D HN 0.360 nan 8.370 nan 0.000 0.506 275 C N 0.223 119.560 119.300 0.062 0.000 2.811 275 C HA 0.814 5.276 4.460 0.004 0.000 0.352 275 C C -0.484 174.516 174.990 0.016 0.000 1.098 275 C CA -0.038 59.121 59.018 0.235 0.000 1.295 275 C CB 0.940 28.783 27.740 0.172 0.000 1.758 275 C HN 0.392 nan 8.230 nan 0.000 0.488 276 G N 2.734 111.566 108.800 0.054 0.000 2.659 276 G HA2 0.886 4.849 3.960 0.004 0.000 0.296 276 G HA3 0.886 4.849 3.960 0.004 0.000 0.296 276 G C -1.404 173.548 174.900 0.087 0.000 1.369 276 G CA 0.058 45.038 45.100 -0.201 0.000 0.937 276 G HN 1.561 nan 8.290 nan 0.000 0.485 277 A N 1.204 124.006 122.820 -0.031 0.000 2.343 277 A HA 0.771 5.093 4.320 0.004 0.000 0.308 277 A C -0.230 177.403 177.584 0.081 0.000 1.092 277 A CA -0.729 51.458 52.037 0.250 0.000 0.751 277 A CB 1.593 20.755 19.000 0.269 0.000 1.203 277 A HN 0.694 nan 8.150 nan 0.000 0.452 278 K N 1.654 121.960 120.400 -0.157 0.000 2.205 278 K HA 0.608 4.930 4.320 0.004 0.000 0.279 278 K C -0.337 176.148 176.600 -0.191 0.000 1.027 278 K CA -0.270 55.759 56.287 -0.430 0.000 0.932 278 K CB 0.870 32.904 32.500 -0.776 0.000 1.032 278 K HN 0.861 nan 8.250 nan 0.000 0.466 279 V N 0.771 120.562 119.914 -0.205 0.000 3.160 279 V HA 0.737 4.860 4.120 0.004 0.000 0.310 279 V C -0.680 175.284 176.094 -0.216 0.000 1.181 279 V CA -0.938 61.255 62.300 -0.178 0.000 1.047 279 V CB 1.488 33.256 31.823 -0.092 0.000 1.068 279 V HN 0.579 nan 8.190 nan 0.000 0.441 280 V N -1.400 118.385 119.914 -0.215 0.000 3.046 280 V HA 0.774 4.896 4.120 0.004 0.000 0.316 280 V C -0.214 175.819 176.094 -0.103 0.000 1.104 280 V CA -0.763 61.441 62.300 -0.159 0.000 1.006 280 V CB 1.591 33.333 31.823 -0.136 0.000 1.058 280 V HN 1.182 nan 8.190 nan 0.000 0.440 281 E N 1.920 122.078 120.200 -0.069 0.000 2.351 281 E HA 0.170 4.522 4.350 0.004 0.000 0.266 281 E C -0.100 176.491 176.600 -0.015 0.000 1.031 281 E CA 0.179 56.555 56.400 -0.040 0.000 0.911 281 E CB 0.542 30.222 29.700 -0.035 0.000 0.986 281 E HN 0.727 nan 8.360 nan 0.000 0.446 282 K N 3.373 123.772 120.400 -0.002 0.000 2.258 282 K HA 0.108 4.431 4.320 0.004 0.000 0.284 282 K C 0.290 176.903 176.600 0.021 0.000 1.051 282 K CA 0.348 56.646 56.287 0.019 0.000 0.923 282 K CB 0.659 33.180 32.500 0.035 0.000 1.046 282 K HN 0.748 nan 8.250 nan 0.000 0.474 283 T N -0.152 114.416 114.554 0.022 0.000 2.955 283 T HA 0.053 4.406 4.350 0.004 0.000 0.251 283 T C 0.351 175.064 174.700 0.021 0.000 1.002 283 T CA -0.249 61.862 62.100 0.018 0.000 0.970 283 T CB 0.014 68.888 68.868 0.011 0.000 1.091 283 T HN 0.447 nan 8.240 nan 0.000 0.495 284 N N 2.535 121.250 118.700 0.024 0.000 2.437 284 N HA 0.392 5.134 4.740 0.004 0.000 0.259 284 N C -2.251 173.278 175.510 0.032 0.000 0.983 284 N CA -2.520 50.543 53.050 0.022 0.000 0.937 284 N CB 1.947 40.442 38.487 0.014 0.000 1.122 284 N HN -0.120 nan 8.380 nan 0.000 0.499 285 P HA -0.128 nan 4.420 nan 0.000 0.217 285 P C 0.547 177.876 177.300 0.048 0.000 1.148 285 P CA 1.679 64.808 63.100 0.048 0.000 0.834 285 P CB 0.135 31.862 31.700 0.045 0.000 0.783 286 T N -4.467 110.108 114.554 0.036 0.000 3.186 286 T HA 0.122 4.474 4.350 0.004 0.000 0.257 286 T C 0.423 175.135 174.700 0.019 0.000 1.029 286 T CA -0.479 61.642 62.100 0.036 0.000 0.916 286 T CB -0.647 68.239 68.868 0.030 0.000 1.041 286 T HN 0.102 nan 8.240 nan 0.000 0.562 287 E N 3.368 123.577 120.200 0.015 0.000 2.376 287 E HA 0.093 4.445 4.350 0.004 0.000 0.266 287 E C -1.984 174.587 176.600 -0.049 0.000 1.009 287 E CA -2.034 54.359 56.400 -0.012 0.000 0.902 287 E CB 0.745 30.455 29.700 0.016 0.000 0.972 287 E HN 0.170 nan 8.360 nan 0.000 0.439 288 P HA 0.039 nan 4.420 nan 0.000 0.230 288 P C -0.777 176.214 177.300 -0.515 0.000 1.791 288 P CA 0.007 62.771 63.100 -0.559 0.000 1.020 288 P CB -0.364 30.844 31.700 -0.819 0.000 1.977 289 V N -1.125 118.748 119.914 -0.069 0.000 2.735 289 V HA 0.861 4.983 4.120 0.004 0.000 0.310 289 V C 0.468 176.675 176.094 0.189 0.000 1.061 289 V CA -1.062 61.281 62.300 0.073 0.000 0.913 289 V CB 1.641 33.475 31.823 0.019 0.000 1.005 289 V HN 0.269 nan 8.190 nan 0.000 0.428 290 G N 1.652 110.559 108.800 0.179 0.000 2.569 290 G HA2 0.540 4.502 3.960 0.004 0.000 0.249 290 G HA3 0.540 4.502 3.960 0.004 0.000 0.249 290 G C -0.173 174.717 174.900 -0.016 0.000 1.216 290 G CA 0.113 45.234 45.100 0.035 0.000 0.845 290 G HN 1.857 nan 8.290 nan 0.000 0.568 291 V N -0.183 119.709 119.914 -0.035 0.000 2.495 291 V HA 0.660 4.782 4.120 0.004 0.000 0.298 291 V C 0.119 176.232 176.094 0.033 0.000 1.031 291 V CA -1.118 61.200 62.300 0.030 0.000 0.871 291 V CB 1.417 33.298 31.823 0.096 0.000 0.988 291 V HN 0.514 nan 8.190 nan 0.000 0.432 292 V N 4.619 124.604 119.914 0.118 0.000 2.614 292 V HA 0.585 4.708 4.120 0.004 0.000 0.291 292 V C 0.615 176.868 176.094 0.264 0.000 1.049 292 V CA 0.497 62.920 62.300 0.204 0.000 1.038 292 V CB 0.554 32.560 31.823 0.305 0.000 0.980 292 V HN 1.431 nan 8.190 nan 0.000 0.481 293 C N 3.707 123.163 119.300 0.259 0.000 3.284 293 C HA 0.793 5.255 4.460 0.004 0.000 0.348 293 C C -0.744 174.319 174.990 0.122 0.000 1.448 293 C CA -1.247 57.934 59.018 0.271 0.000 1.223 293 C CB 1.925 29.811 27.740 0.244 0.000 1.588 293 C HN 0.883 nan 8.230 nan 0.000 0.451 294 R N 0.262 120.754 120.500 -0.013 0.000 2.534 294 R HA 0.808 5.150 4.340 0.004 0.000 0.301 294 R C -1.924 174.275 176.300 -0.168 0.000 0.961 294 R CA -0.369 55.536 56.100 -0.324 0.000 0.871 294 R CB 1.947 31.930 30.300 -0.529 0.000 1.170 294 R HN 0.770 nan 8.270 nan 0.000 0.446 295 V N 4.747 124.543 119.914 -0.196 0.000 2.482 295 V HA 0.202 4.324 4.120 0.004 0.000 0.295 295 V C -0.663 175.349 176.094 -0.136 0.000 1.026 295 V CA -0.669 61.554 62.300 -0.127 0.000 0.856 295 V CB 1.677 33.434 31.823 -0.111 0.000 1.001 295 V HN 0.976 nan 8.190 nan 0.000 0.424 296 D N 4.308 124.646 120.400 -0.103 0.000 2.723 296 D HA -0.195 4.448 4.640 0.004 0.000 0.236 296 D C 1.327 177.562 176.300 -0.108 0.000 1.138 296 D CA 1.754 55.700 54.000 -0.089 0.000 0.676 296 D CB -0.993 39.762 40.800 -0.076 0.000 1.069 296 D HN 1.450 nan 8.370 nan 0.000 0.430 297 G N -2.144 106.571 108.800 -0.142 0.000 2.205 297 G HA2 -0.247 3.715 3.960 0.004 0.000 0.261 297 G HA3 -0.247 3.715 3.960 0.004 0.000 0.261 297 G C 0.422 175.191 174.900 -0.218 0.000 0.980 297 G CA 0.971 45.980 45.100 -0.153 0.000 0.632 297 G HN 1.260 nan 8.290 nan 0.000 0.533 298 V N -2.915 116.837 119.914 -0.270 0.000 2.864 298 V HA 0.853 4.975 4.120 0.004 0.000 0.314 298 V C 0.064 175.907 176.094 -0.417 0.000 1.073 298 V CA -2.341 59.792 62.300 -0.277 0.000 0.956 298 V CB 1.464 33.165 31.823 -0.203 0.000 1.023 298 V HN 0.267 nan 8.190 nan 0.000 0.435 299 Y N 2.016 122.170 120.300 -0.243 0.000 2.304 299 Y HA 0.663 5.215 4.550 0.004 0.000 0.327 299 Y C 0.717 176.474 175.900 -0.238 0.000 1.209 299 Y CA 0.157 58.060 58.100 -0.328 0.000 1.299 299 Y CB 0.974 38.933 38.460 -0.835 0.000 1.249 299 Y HN 0.665 nan 8.280 nan 0.000 0.519 300 Q N 0.809 120.609 119.800 -0.000 0.000 2.565 300 Q HA 0.569 4.911 4.340 0.004 0.000 0.294 300 Q C -1.682 174.307 176.000 -0.018 0.000 1.005 300 Q CA -1.046 54.751 55.803 -0.011 0.000 0.771 300 Q CB 2.727 31.428 28.738 -0.061 0.000 1.486 300 Q HN 0.409 nan 8.270 nan 0.000 0.422 301 V N 1.022 120.800 119.914 -0.227 0.000 2.448 301 V HA 0.360 4.482 4.120 0.004 0.000 0.295 301 V C -0.393 175.482 176.094 -0.366 0.000 1.025 301 V CA -0.730 61.289 62.300 -0.469 0.000 0.859 301 V CB 1.923 32.909 31.823 -1.395 0.000 0.988 301 V HN 0.502 nan 8.190 nan 0.000 0.431 302 V N 4.216 124.000 119.914 -0.217 0.000 2.385 302 V HA 0.277 4.399 4.120 0.004 0.000 0.269 302 V C 0.375 176.393 176.094 -0.128 0.000 1.043 302 V CA -0.456 61.766 62.300 -0.129 0.000 0.906 302 V CB 1.329 33.064 31.823 -0.146 0.000 0.995 302 V HN 0.962 nan 8.190 nan 0.000 0.467 303 E N 3.645 123.811 120.200 -0.057 0.000 2.415 303 E HA -0.025 4.327 4.350 0.004 0.000 0.262 303 E C 0.791 177.317 176.600 -0.123 0.000 1.038 303 E CA 0.195 56.540 56.400 -0.092 0.000 0.921 303 E CB 0.405 30.081 29.700 -0.041 0.000 0.950 303 E HN 0.634 nan 8.360 nan 0.000 0.438 304 Y N 1.178 121.478 120.300 -0.000 0.000 2.315 304 Y HA -0.134 4.418 4.550 0.004 0.000 0.288 304 Y C 1.613 177.527 175.900 0.023 0.000 1.154 304 Y CA 1.060 59.163 58.100 0.006 0.000 1.229 304 Y CB -0.704 37.763 38.460 0.012 0.000 0.980 304 Y HN 0.330 nan 8.280 nan 0.000 0.540 305 S N -0.681 114.748 115.700 -0.451 0.000 2.631 305 S HA 0.096 4.568 4.470 0.004 0.000 0.217 305 S C 0.823 175.375 174.600 -0.079 0.000 0.958 305 S CA 0.274 58.359 58.200 -0.192 0.000 0.920 305 S CB -0.228 62.803 63.200 -0.280 0.000 0.776 305 S HN 0.685 nan 8.310 nan 0.000 0.517 306 E N 0.235 120.394 120.200 -0.068 0.000 2.630 306 E HA 0.401 4.753 4.350 0.004 0.000 0.218 306 E C -0.256 176.315 176.600 -0.049 0.000 0.977 306 E CA -0.206 56.171 56.400 -0.037 0.000 1.038 306 E CB 0.778 30.481 29.700 0.006 0.000 1.051 306 E HN 0.547 nan 8.360 nan 0.000 0.487 307 I N 1.653 122.199 120.570 -0.041 0.000 2.498 307 I HA 0.189 4.362 4.170 0.004 0.000 0.301 307 I C 0.231 176.327 176.117 -0.035 0.000 0.984 307 I CA -0.558 60.706 61.300 -0.060 0.000 1.204 307 I CB 1.128 39.092 38.000 -0.061 0.000 1.362 307 I HN -0.045 nan 8.210 nan 0.000 0.471 308 S N 5.988 121.659 115.700 -0.047 0.000 2.617 308 S HA 0.140 4.612 4.470 0.004 0.000 0.269 308 S C 0.726 175.324 174.600 -0.003 0.000 1.292 308 S CA -0.701 57.486 58.200 -0.020 0.000 1.010 308 S CB 1.604 64.789 63.200 -0.024 0.000 0.944 308 S HN 0.728 nan 8.310 nan 0.000 0.536 309 L N 1.947 123.178 121.223 0.013 0.000 2.083 309 L HA 0.089 4.431 4.340 0.004 0.000 0.209 309 L C 2.569 179.455 176.870 0.027 0.000 1.083 309 L CA 2.249 57.103 54.840 0.024 0.000 0.752 309 L CB -1.533 40.541 42.059 0.026 0.000 0.899 309 L HN 0.954 nan 8.230 nan 0.000 0.433 310 A N -1.481 121.352 122.820 0.022 0.000 1.883 310 A HA -0.235 4.087 4.320 0.004 0.000 0.217 310 A C 2.278 179.890 177.584 0.048 0.000 1.186 310 A CA 2.478 54.533 52.037 0.031 0.000 0.624 310 A CB -1.238 17.776 19.000 0.023 0.000 0.822 310 A HN 0.504 nan 8.150 nan 0.000 0.444 311 T N 0.121 114.691 114.554 0.028 0.000 2.777 311 T HA 0.053 4.406 4.350 0.004 0.000 0.266 311 T C 2.205 176.964 174.700 0.098 0.000 1.040 311 T CA 1.411 63.535 62.100 0.041 0.000 1.141 311 T CB -0.416 68.388 68.868 -0.106 0.000 0.868 311 T HN 0.597 nan 8.240 nan 0.000 0.444 312 A N 1.334 124.185 122.820 0.053 0.000 1.972 312 A HA -0.121 4.201 4.320 0.004 0.000 0.219 312 A C 2.156 179.802 177.584 0.103 0.000 1.169 312 A CA 1.256 53.342 52.037 0.082 0.000 0.635 312 A CB -0.484 18.548 19.000 0.055 0.000 0.810 312 A HN 0.536 nan 8.150 nan 0.000 0.446 313 Q N -0.370 119.479 119.800 0.082 0.000 2.425 313 Q HA 0.074 4.417 4.340 0.004 0.000 0.204 313 Q C -0.089 175.955 176.000 0.073 0.000 0.933 313 Q CA 0.001 55.845 55.803 0.068 0.000 0.939 313 Q CB 0.133 28.899 28.738 0.048 0.000 1.044 313 Q HN 0.498 nan 8.270 nan 0.000 0.513 314 K N 1.525 121.989 120.400 0.105 0.000 2.448 314 K HA 0.100 4.422 4.320 0.004 0.000 0.278 314 K C -0.130 176.503 176.600 0.054 0.000 1.009 314 K CA 0.443 56.784 56.287 0.090 0.000 0.995 314 K CB 0.561 33.146 32.500 0.141 0.000 0.917 314 K HN 0.004 nan 8.250 nan 0.000 0.481 315 R N 0.872 121.386 120.500 0.023 0.000 2.732 315 R HA 0.222 4.564 4.340 0.004 0.000 0.278 315 R C -0.205 176.081 176.300 -0.023 0.000 0.976 315 R CA -0.460 55.639 56.100 -0.001 0.000 0.963 315 R CB 1.652 31.954 30.300 0.004 0.000 1.150 315 R HN 0.793 nan 8.270 nan 0.000 0.478 316 S N -0.060 115.616 115.700 -0.041 0.000 2.713 316 S HA 0.080 4.553 4.470 0.004 0.000 0.277 316 S C 1.166 175.748 174.600 -0.029 0.000 1.168 316 S CA -0.367 57.804 58.200 -0.049 0.000 0.994 316 S CB 1.525 64.684 63.200 -0.069 0.000 1.054 316 S HN 0.698 nan 8.310 nan 0.000 0.555 317 S N 0.337 116.021 115.700 -0.027 0.000 2.419 317 S HA -0.169 4.304 4.470 0.004 0.000 0.233 317 S C 1.097 175.688 174.600 -0.015 0.000 1.016 317 S CA 1.140 59.329 58.200 -0.017 0.000 0.974 317 S CB -0.905 62.285 63.200 -0.015 0.000 0.786 317 S HN 0.895 nan 8.310 nan 0.000 0.492 318 D N 0.434 120.822 120.400 -0.019 0.000 2.349 318 D HA 0.246 4.888 4.640 0.004 0.000 0.224 318 D C 1.435 177.727 176.300 -0.014 0.000 1.029 318 D CA 0.660 54.650 54.000 -0.016 0.000 0.879 318 D CB -0.564 40.225 40.800 -0.018 0.000 0.906 318 D HN 0.570 nan 8.370 nan 0.000 0.528 319 G N 0.161 108.953 108.800 -0.014 0.000 2.234 319 G HA2 -0.303 3.659 3.960 0.004 0.000 0.235 319 G HA3 -0.303 3.659 3.960 0.004 0.000 0.235 319 G C 0.484 175.378 174.900 -0.010 0.000 0.997 319 G CA -0.047 45.047 45.100 -0.010 0.000 0.623 319 G HN 0.473 nan 8.290 nan 0.000 0.514 320 R N -0.022 120.468 120.500 -0.017 0.000 2.649 320 R HA 0.613 4.956 4.340 0.004 0.000 0.270 320 R C 0.864 177.153 176.300 -0.018 0.000 1.105 320 R CA -0.553 55.537 56.100 -0.017 0.000 1.193 320 R CB 0.439 30.723 30.300 -0.025 0.000 1.120 320 R HN 0.240 nan 8.270 nan 0.000 0.561 321 L N 2.171 123.390 121.223 -0.007 0.000 2.456 321 L HA -0.057 4.285 4.340 0.004 0.000 0.272 321 L C 1.594 178.435 176.870 -0.048 0.000 1.189 321 L CA -0.152 54.691 54.840 0.004 0.000 0.846 321 L CB 0.386 42.470 42.059 0.042 0.000 1.111 321 L HN 0.588 nan 8.230 nan 0.000 0.475 322 L N 3.599 124.769 121.223 -0.089 0.000 2.017 322 L HA -0.097 4.245 4.340 0.004 0.000 0.208 322 L C 0.659 177.226 176.870 -0.504 0.000 1.073 322 L CA 1.758 56.421 54.840 -0.294 0.000 0.745 322 L CB -0.218 41.630 42.059 -0.352 0.000 0.894 322 L HN 0.338 nan 8.230 nan 0.000 0.432 323 F N 1.160 121.119 119.950 0.015 0.000 2.359 323 F HA 0.261 4.791 4.527 0.004 0.000 0.355 323 F C 0.916 176.724 175.800 0.014 0.000 1.132 323 F CA -0.552 57.459 58.000 0.018 0.000 1.246 323 F CB -0.267 38.743 39.000 0.017 0.000 1.569 323 F HN 0.238 nan 8.300 nan 0.000 0.561 324 N N 0.921 119.663 118.700 0.070 0.000 2.203 324 N HA 0.143 4.885 4.740 0.004 0.000 0.207 324 N C 0.148 175.679 175.510 0.034 0.000 1.130 324 N CA -0.105 52.972 53.050 0.046 0.000 0.861 324 N CB 0.383 38.870 38.487 0.001 0.000 1.005 324 N HN 0.252 nan 8.380 nan 0.000 0.507 325 A N 0.711 123.570 122.820 0.065 0.000 2.922 325 A HA 0.618 4.941 4.320 0.004 0.000 0.298 325 A C 0.735 178.340 177.584 0.034 0.000 1.588 325 A CA -0.479 51.583 52.037 0.042 0.000 1.288 325 A CB -0.899 18.152 19.000 0.086 0.000 1.130 325 A HN 0.290 nan 8.150 nan 0.000 0.557 326 G N 1.798 110.587 108.800 -0.018 0.000 2.356 326 G HA2 0.290 4.252 3.960 0.004 0.000 0.273 326 G HA3 0.290 4.252 3.960 0.004 0.000 0.273 326 G C 0.144 174.978 174.900 -0.111 0.000 1.213 326 G CA -0.421 44.647 45.100 -0.053 0.000 0.955 326 G HN 0.726 nan 8.290 nan 0.000 0.454 327 N N 1.783 120.450 118.700 -0.054 0.000 2.440 327 N HA 0.042 4.784 4.740 0.004 0.000 0.265 327 N C 1.121 176.538 175.510 -0.156 0.000 1.239 327 N CA -0.287 52.754 53.050 -0.015 0.000 0.909 327 N CB 0.429 38.949 38.487 0.055 0.000 1.066 327 N HN 0.514 nan 8.380 nan 0.000 0.474 328 I N 1.174 121.608 120.570 -0.227 0.000 3.889 328 I HA 0.456 4.628 4.170 0.004 0.000 0.332 328 I C 0.599 176.666 176.117 -0.083 0.000 1.493 328 I CA -0.588 60.463 61.300 -0.415 0.000 1.158 328 I CB -0.293 37.256 38.000 -0.751 0.000 1.117 328 I HN 0.505 nan 8.210 nan 0.000 0.411 329 A N 1.557 124.387 122.820 0.017 0.000 2.687 329 A HA -0.258 4.064 4.320 0.004 0.000 0.299 329 A C -0.374 177.060 177.584 -0.251 0.000 1.497 329 A CA 0.843 52.837 52.037 -0.073 0.000 0.751 329 A CB -2.602 16.427 19.000 0.049 0.000 1.048 329 A HN 0.805 nan 8.150 nan 0.000 0.464 330 N N -0.193 118.349 118.700 -0.263 0.000 2.540 330 N HA 0.437 5.179 4.740 0.004 0.000 0.275 330 N C -0.908 174.683 175.510 0.135 0.000 1.053 330 N CA -0.307 52.735 53.050 -0.013 0.000 0.876 330 N CB 1.086 39.625 38.487 0.087 0.000 1.284 330 N HN 0.717 nan 8.380 nan 0.000 0.518 331 H N 0.608 119.929 119.070 0.417 0.000 2.679 331 H HA 0.396 4.955 4.556 0.004 0.000 0.367 331 H C -1.217 174.265 175.328 0.257 0.000 1.162 331 H CA -0.811 55.433 56.048 0.327 0.000 1.181 331 H CB 2.407 32.194 29.762 0.042 0.000 1.693 331 H HN 0.381 nan 8.280 nan 0.000 0.538 332 F N 2.612 122.590 119.950 0.046 0.000 2.467 332 F HA 0.524 5.053 4.527 0.004 0.000 0.336 332 F C -1.959 173.729 175.800 -0.185 0.000 1.123 332 F CA -0.778 57.118 58.000 -0.173 0.000 0.964 332 F CB 0.674 39.358 39.000 -0.528 0.000 1.136 332 F HN 0.312 nan 8.300 nan 0.000 0.447 333 F N 2.865 122.558 119.950 -0.428 0.000 2.556 333 F HA 0.413 4.942 4.527 0.004 0.000 0.314 333 F C 0.134 175.572 175.800 -0.603 0.000 1.106 333 F CA -1.216 56.676 58.000 -0.179 0.000 0.911 333 F CB 1.969 41.063 39.000 0.157 0.000 1.190 333 F HN 0.550 nan 8.300 nan 0.000 0.448 334 T N -1.266 113.128 114.554 -0.268 0.000 2.882 334 T HA 0.392 4.745 4.350 0.004 0.000 0.287 334 T C 1.104 175.560 174.700 -0.406 0.000 1.014 334 T CA -0.670 61.042 62.100 -0.646 0.000 1.049 334 T CB 1.316 69.681 68.868 -0.839 0.000 1.001 334 T HN 0.300 nan 8.240 nan 0.000 0.525 335 V N 2.333 121.926 119.914 -0.536 0.000 2.343 335 V HA -0.051 4.071 4.120 0.004 0.000 0.247 335 V C -0.527 175.448 176.094 -0.198 0.000 1.051 335 V CA 1.462 63.596 62.300 -0.277 0.000 1.036 335 V CB -1.665 30.040 31.823 -0.197 0.000 0.654 335 V HN 0.753 nan 8.190 nan 0.000 0.451 336 P HA -0.159 nan 4.420 nan 0.000 0.218 336 P C 1.682 178.992 177.300 0.017 0.000 1.149 336 P CA 1.298 64.352 63.100 -0.076 0.000 0.817 336 P CB -0.096 31.579 31.700 -0.041 0.000 0.785 337 F N 0.023 119.887 119.950 -0.142 0.000 2.113 337 F HA -0.097 4.432 4.527 0.004 0.000 0.297 337 F C 1.942 177.689 175.800 -0.088 0.000 1.103 337 F CA 1.279 59.244 58.000 -0.058 0.000 1.248 337 F CB -1.069 37.916 39.000 -0.024 0.000 0.999 337 F HN -0.252 nan 8.300 nan 0.000 0.475 338 L N 0.053 121.142 121.223 -0.224 0.000 2.083 338 L HA -0.229 4.113 4.340 0.004 0.000 0.209 338 L C 2.747 179.465 176.870 -0.255 0.000 1.083 338 L CA 1.696 56.345 54.840 -0.319 0.000 0.752 338 L CB -0.626 41.344 42.059 -0.148 0.000 0.899 338 L HN 0.140 nan 8.230 nan 0.000 0.433 339 R N 0.303 120.697 120.500 -0.176 0.000 2.080 339 R HA -0.210 4.133 4.340 0.004 0.000 0.236 339 R C 1.886 178.065 176.300 -0.201 0.000 1.137 339 R CA 2.151 58.159 56.100 -0.154 0.000 0.943 339 R CB -0.227 30.010 30.300 -0.105 0.000 0.846 339 R HN 0.269 nan 8.270 nan 0.000 0.431 340 D N -0.110 120.171 120.400 -0.199 0.000 2.149 340 D HA -0.139 4.503 4.640 0.004 0.000 0.198 340 D C 1.927 177.956 176.300 -0.452 0.000 0.990 340 D CA 1.271 55.094 54.000 -0.295 0.000 0.839 340 D CB -0.114 40.611 40.800 -0.126 0.000 0.948 340 D HN 0.139 nan 8.370 nan 0.000 0.460 341 V N 0.380 120.056 119.914 -0.397 0.000 2.307 341 V HA -0.184 3.939 4.120 0.004 0.000 0.245 341 V C 2.625 178.509 176.094 -0.351 0.000 1.045 341 V CA 0.940 62.988 62.300 -0.421 0.000 1.024 341 V CB -0.323 31.061 31.823 -0.732 0.000 0.651 341 V HN 0.057 nan 8.190 nan 0.000 0.449 342 V N 0.792 120.552 119.914 -0.258 0.000 2.343 342 V HA -0.212 3.910 4.120 0.004 0.000 0.247 342 V C 2.042 178.040 176.094 -0.160 0.000 1.051 342 V CA 2.110 64.324 62.300 -0.143 0.000 1.036 342 V CB -0.702 31.062 31.823 -0.099 0.000 0.654 342 V HN 0.602 nan 8.190 nan 0.000 0.451 343 N N -0.891 117.685 118.700 -0.207 0.000 2.373 343 N HA 0.054 4.796 4.740 0.004 0.000 0.181 343 N C 1.223 176.579 175.510 -0.257 0.000 1.082 343 N CA 0.826 53.759 53.050 -0.195 0.000 0.885 343 N CB 1.311 39.695 38.487 -0.172 0.000 0.977 343 N HN 0.423 nan 8.380 nan 0.000 0.462 344 V N -1.057 118.617 119.914 -0.399 0.000 3.161 344 V HA 0.075 4.197 4.120 0.004 0.000 0.221 344 V C 1.233 177.025 176.094 -0.504 0.000 1.296 344 V CA 0.130 62.122 62.300 -0.513 0.000 1.306 344 V CB -0.400 30.945 31.823 -0.797 0.000 1.171 344 V HN 0.007 nan 8.190 nan 0.000 0.513 345 Y N 0.461 120.498 120.300 -0.439 0.000 2.395 345 Y HA 0.010 4.562 4.550 0.004 0.000 0.293 345 Y C 2.621 178.237 175.900 -0.472 0.000 1.123 345 Y CA 0.802 58.498 58.100 -0.672 0.000 1.227 345 Y CB 0.050 37.744 38.460 -1.277 0.000 1.012 345 Y HN 0.184 nan 8.280 nan 0.000 0.552 346 E N 1.344 121.420 120.200 -0.208 0.000 2.136 346 E HA -0.236 4.117 4.350 0.004 0.000 0.208 346 E C -0.799 175.771 176.600 -0.050 0.000 1.035 346 E CA 1.817 58.143 56.400 -0.122 0.000 0.838 346 E CB -1.271 28.387 29.700 -0.069 0.000 0.748 346 E HN 0.339 nan 8.360 nan 0.000 0.459 347 P HA -0.099 nan 4.420 nan 0.000 0.221 347 P C 1.015 178.345 177.300 0.049 0.000 1.145 347 P CA 1.241 64.364 63.100 0.037 0.000 0.795 347 P CB -0.116 31.604 31.700 0.034 0.000 0.775 348 Q N -1.142 118.673 119.800 0.025 0.000 2.378 348 Q HA 0.037 4.379 4.340 0.004 0.000 0.205 348 Q C 0.457 176.501 176.000 0.073 0.000 0.954 348 Q CA 0.111 55.966 55.803 0.086 0.000 0.901 348 Q CB -0.246 28.598 28.738 0.177 0.000 0.981 348 Q HN 0.321 nan 8.270 nan 0.000 0.483 349 L N 2.228 123.463 121.223 0.020 0.000 2.455 349 L HA -0.019 4.323 4.340 0.004 0.000 0.272 349 L C 0.370 177.126 176.870 -0.191 0.000 1.174 349 L CA 0.274 55.087 54.840 -0.046 0.000 0.869 349 L CB 0.276 42.299 42.059 -0.061 0.000 1.130 349 L HN 0.164 nan 8.230 nan 0.000 0.474 350 Q N 2.324 121.986 119.800 -0.230 0.000 2.193 350 Q HA 0.375 4.717 4.340 0.004 0.000 0.246 350 Q C -0.767 174.930 176.000 -0.504 0.000 0.959 350 Q CA -0.887 54.713 55.803 -0.337 0.000 0.904 350 Q CB 1.579 30.134 28.738 -0.304 0.000 1.238 350 Q HN 0.467 nan 8.270 nan 0.000 0.469 351 H N 0.999 119.822 119.070 -0.412 0.000 2.489 351 H HA 0.237 4.796 4.556 0.004 0.000 0.322 351 H C -0.445 174.592 175.328 -0.485 0.000 1.091 351 H CA -0.182 55.623 56.048 -0.405 0.000 1.291 351 H CB 0.770 30.312 29.762 -0.367 0.000 1.436 351 H HN 0.440 nan 8.280 nan 0.000 0.480 352 H N 2.070 120.908 119.070 -0.386 0.000 2.502 352 H HA 0.217 4.775 4.556 0.004 0.000 0.327 352 H C -0.061 175.131 175.328 -0.227 0.000 1.099 352 H CA -0.501 55.300 56.048 -0.411 0.000 1.323 352 H CB 1.785 31.040 29.762 -0.846 0.000 1.450 352 H HN 0.226 nan 8.280 nan 0.000 0.502 353 V N 1.637 121.511 119.914 -0.066 0.000 2.667 353 V HA 0.617 4.739 4.120 0.004 0.000 0.308 353 V C 0.002 176.114 176.094 0.030 0.000 1.048 353 V CA -0.725 61.560 62.300 -0.026 0.000 0.928 353 V CB 1.641 33.436 31.823 -0.047 0.000 1.004 353 V HN 0.932 nan 8.190 nan 0.000 0.444 354 A N 3.187 126.039 122.820 0.054 0.000 2.427 354 A HA 0.759 5.081 4.320 0.004 0.000 0.298 354 A C -0.863 176.780 177.584 0.098 0.000 1.036 354 A CA -0.683 51.404 52.037 0.082 0.000 0.701 354 A CB 1.536 20.584 19.000 0.081 0.000 1.250 354 A HN 0.736 nan 8.150 nan 0.000 0.412 355 Q N 1.294 121.179 119.800 0.142 0.000 2.373 355 Q HA 0.515 4.857 4.340 0.004 0.000 0.255 355 Q C -0.360 175.705 176.000 0.109 0.000 0.980 355 Q CA 0.468 56.378 55.803 0.177 0.000 0.882 355 Q CB 0.769 29.672 28.738 0.274 0.000 1.249 355 Q HN 0.498 nan 8.270 nan 0.000 0.438 356 K N 1.359 121.798 120.400 0.066 0.000 2.532 356 K HA 0.371 4.694 4.320 0.004 0.000 0.265 356 K C -1.224 175.395 176.600 0.032 0.000 0.948 356 K CA -0.784 55.530 56.287 0.044 0.000 0.842 356 K CB 1.781 34.293 32.500 0.019 0.000 1.392 356 K HN 0.378 nan 8.250 nan 0.000 0.436 357 K N 2.055 122.483 120.400 0.047 0.000 2.266 357 K HA 0.397 4.720 4.320 0.004 0.000 0.274 357 K C -0.261 176.369 176.600 0.050 0.000 1.090 357 K CA -0.272 56.048 56.287 0.054 0.000 0.925 357 K CB 0.140 32.680 32.500 0.067 0.000 1.225 357 K HN 0.355 nan 8.250 nan 0.000 0.458 358 I N 6.010 126.603 120.570 0.038 0.000 2.307 358 I HA 0.169 4.341 4.170 0.004 0.000 0.289 358 I C -1.873 174.339 176.117 0.158 0.000 1.021 358 I CA -2.458 58.876 61.300 0.057 0.000 1.224 358 I CB 0.838 38.840 38.000 0.004 0.000 1.376 358 I HN 0.352 nan 8.210 nan 0.000 0.470 359 P HA -0.008 nan 4.420 nan 0.000 0.264 359 P C -1.376 176.043 177.300 0.198 0.000 1.193 359 P CA 0.509 63.695 63.100 0.143 0.000 0.763 359 P CB 0.205 31.935 31.700 0.049 0.000 0.810 360 Y N 0.945 121.235 120.300 -0.015 0.000 2.644 360 Y HA 0.655 5.207 4.550 0.004 0.000 0.338 360 Y C -0.891 174.987 175.900 -0.037 0.000 1.119 360 Y CA -1.568 56.518 58.100 -0.022 0.000 1.060 360 Y CB 1.202 39.658 38.460 -0.007 0.000 1.294 360 Y HN 0.193 nan 8.280 nan 0.000 0.472 361 V N 0.830 120.699 119.914 -0.074 0.000 2.289 361 V HA 0.391 4.513 4.120 0.004 0.000 0.272 361 V C -0.695 175.397 176.094 -0.004 0.000 1.026 361 V CA -0.613 61.570 62.300 -0.195 0.000 0.807 361 V CB 0.025 31.669 31.823 -0.298 0.000 1.044 361 V HN 0.882 nan 8.190 nan 0.000 0.443 362 D N 2.882 123.342 120.400 0.099 0.000 2.447 362 D HA 0.210 4.852 4.640 0.004 0.000 0.265 362 D C 0.641 177.175 176.300 0.390 0.000 1.250 362 D CA 0.173 54.373 54.000 0.334 0.000 1.046 362 D CB 0.579 41.631 40.800 0.420 0.000 1.095 362 D HN 0.658 nan 8.370 nan 0.000 0.555 363 T N -3.192 111.585 114.554 0.372 0.000 2.908 363 T HA 0.083 4.435 4.350 0.004 0.000 0.325 363 T C 0.202 175.068 174.700 0.277 0.000 1.092 363 T CA -0.031 62.261 62.100 0.320 0.000 1.125 363 T CB 0.068 69.017 68.868 0.135 0.000 1.016 363 T HN 0.480 nan 8.240 nan 0.000 0.550 364 Q N -0.100 119.833 119.800 0.222 0.000 2.504 364 Q HA -0.080 4.262 4.340 0.004 0.000 0.274 364 Q C 1.082 177.231 176.000 0.248 0.000 1.103 364 Q CA 1.341 57.248 55.803 0.173 0.000 0.962 364 Q CB -2.161 26.637 28.738 0.101 0.000 1.322 364 Q HN 1.854 nan 8.270 nan 0.000 0.500 365 G N 0.042 109.155 108.800 0.523 0.000 2.441 365 G HA2 -0.296 3.666 3.960 0.004 0.000 0.298 365 G HA3 -0.296 3.666 3.960 0.004 0.000 0.298 365 G C -0.094 174.837 174.900 0.052 0.000 0.949 365 G CA 0.837 46.098 45.100 0.268 0.000 1.072 365 G HN 0.334 nan 8.290 nan 0.000 0.512 366 Q N -0.662 119.158 119.800 0.034 0.000 2.303 366 Q HA 0.643 4.985 4.340 0.004 0.000 0.257 366 Q C 0.097 176.001 176.000 -0.161 0.000 0.941 366 Q CA -0.637 55.140 55.803 -0.043 0.000 0.931 366 Q CB 0.924 29.654 28.738 -0.013 0.000 1.215 366 Q HN 0.385 nan 8.270 nan 0.000 0.437 367 L N 5.700 126.822 121.223 -0.169 0.000 2.265 367 L HA 0.488 4.830 4.340 0.004 0.000 0.288 367 L C -0.950 175.762 176.870 -0.264 0.000 1.058 367 L CA -0.427 54.274 54.840 -0.232 0.000 0.809 367 L CB 0.542 42.510 42.059 -0.153 0.000 1.179 367 L HN 0.696 nan 8.230 nan 0.000 0.429 368 I N 4.360 124.664 120.570 -0.444 0.000 2.934 368 I HA 0.431 4.604 4.170 0.004 0.000 0.306 368 I C -0.655 175.339 176.117 -0.206 0.000 1.110 368 I CA -0.767 60.325 61.300 -0.346 0.000 1.019 368 I CB 1.787 39.533 38.000 -0.422 0.000 1.227 368 I HN 0.232 nan 8.210 nan 0.000 0.434 369 K N 3.326 123.697 120.400 -0.050 0.000 2.464 369 K HA 0.475 4.797 4.320 0.004 0.000 0.252 369 K C -2.560 174.100 176.600 0.101 0.000 1.000 369 K CA -1.956 54.352 56.287 0.035 0.000 0.951 369 K CB 0.894 33.404 32.500 0.016 0.000 1.183 369 K HN 0.231 nan 8.250 nan 0.000 0.445 370 P HA -0.080 nan 4.420 nan 0.000 0.263 370 P C 0.017 177.386 177.300 0.115 0.000 1.168 370 P CA 0.348 63.567 63.100 0.198 0.000 0.759 370 P CB 0.566 32.374 31.700 0.181 0.000 0.782 371 D N 1.439 121.900 120.400 0.102 0.000 2.327 371 D HA 0.015 4.657 4.640 0.004 0.000 0.205 371 D C -0.098 176.243 176.300 0.069 0.000 0.989 371 D CA 0.849 54.893 54.000 0.072 0.000 0.873 371 D CB 0.003 40.840 40.800 0.062 0.000 0.955 371 D HN 0.313 nan 8.370 nan 0.000 0.515 372 K N 0.018 120.467 120.400 0.081 0.000 2.435 372 K HA 0.502 4.824 4.320 0.004 0.000 0.251 372 K C -2.890 173.775 176.600 0.108 0.000 0.954 372 K CA -2.366 53.970 56.287 0.082 0.000 0.820 372 K CB 2.051 34.594 32.500 0.072 0.000 1.292 372 K HN -0.233 nan 8.250 nan 0.000 0.436 373 P HA -0.053 nan 4.420 nan 0.000 0.265 373 P C -0.414 177.030 177.300 0.240 0.000 1.187 373 P CA 0.146 63.354 63.100 0.180 0.000 0.766 373 P CB 0.382 32.236 31.700 0.258 0.000 0.820 374 N N 1.195 119.924 118.700 0.047 0.000 2.160 374 N HA 0.220 4.962 4.740 0.004 0.000 0.226 374 N C 0.348 175.524 175.510 -0.556 0.000 1.256 374 N CA -0.153 52.844 53.050 -0.088 0.000 0.890 374 N CB 0.903 39.273 38.487 -0.195 0.000 1.116 374 N HN 0.477 nan 8.380 nan 0.000 0.517 375 G N 0.514 108.833 108.800 -0.802 0.000 2.427 375 G HA2 0.469 4.432 3.960 0.004 0.000 0.306 375 G HA3 0.469 4.432 3.960 0.004 0.000 0.306 375 G C -1.901 172.659 174.900 -0.567 0.000 1.280 375 G CA -0.496 44.041 45.100 -0.938 0.000 0.837 375 G HN 0.205 nan 8.290 nan 0.000 0.482 376 I N -1.924 118.478 120.570 -0.280 0.000 3.042 376 I HA 0.895 5.067 4.170 0.004 0.000 0.310 376 I C -1.237 174.869 176.117 -0.017 0.000 1.117 376 I CA -1.409 59.850 61.300 -0.068 0.000 1.003 376 I CB 1.909 39.930 38.000 0.035 0.000 1.228 376 I HN 0.724 nan 8.210 nan 0.000 0.443 377 K N 4.093 124.498 120.400 0.009 0.000 2.316 377 K HA 0.728 5.051 4.320 0.004 0.000 0.251 377 K C -1.502 175.103 176.600 0.009 0.000 0.934 377 K CA -0.717 55.578 56.287 0.013 0.000 0.802 377 K CB 2.167 34.680 32.500 0.022 0.000 1.171 377 K HN 0.805 nan 8.250 nan 0.000 0.426 378 M N 2.627 122.220 119.600 -0.012 0.000 2.436 378 M HA 0.372 4.854 4.480 0.004 0.000 0.331 378 M C -0.939 175.388 176.300 0.045 0.000 1.135 378 M CA -0.464 54.815 55.300 -0.036 0.000 0.987 378 M CB 2.068 34.535 32.600 -0.222 0.000 1.687 378 M HN 0.549 nan 8.290 nan 0.000 0.445 379 E N 1.682 121.924 120.200 0.070 0.000 2.343 379 E HA 0.405 4.757 4.350 0.004 0.000 0.278 379 E C -1.488 175.056 176.600 -0.092 0.000 0.910 379 E CA -0.873 55.559 56.400 0.052 0.000 0.757 379 E CB 3.056 32.807 29.700 0.085 0.000 1.218 379 E HN 0.487 nan 8.360 nan 0.000 0.435 380 K N 1.539 121.878 120.400 -0.102 0.000 2.110 380 K HA 0.468 4.790 4.320 0.004 0.000 0.263 380 K C -0.952 175.646 176.600 -0.005 0.000 0.975 380 K CA -0.611 55.560 56.287 -0.193 0.000 0.895 380 K CB 0.863 33.227 32.500 -0.227 0.000 1.060 380 K HN 0.205 nan 8.250 nan 0.000 0.448 381 F N 1.265 121.086 119.950 -0.214 0.000 2.443 381 F HA 0.150 4.679 4.527 0.004 0.000 0.335 381 F C 1.317 176.841 175.800 -0.461 0.000 1.104 381 F CA -1.441 56.232 58.000 -0.544 0.000 1.013 381 F CB 1.210 39.551 39.000 -1.099 0.000 1.136 381 F HN 0.252 nan 8.300 nan 0.000 0.470 382 V N 4.769 124.549 119.914 -0.223 0.000 2.380 382 V HA -0.304 3.818 4.120 0.004 0.000 0.251 382 V C 1.859 178.007 176.094 0.089 0.000 1.063 382 V CA 2.252 64.578 62.300 0.044 0.000 1.055 382 V CB -0.662 31.244 31.823 0.137 0.000 0.657 382 V HN 0.644 nan 8.190 nan 0.000 0.455 383 F N -0.570 119.352 119.950 -0.046 0.000 2.811 383 F HA 0.288 4.818 4.527 0.004 0.000 0.301 383 F C 1.424 176.888 175.800 -0.560 0.000 1.151 383 F CA -0.109 57.474 58.000 -0.695 0.000 1.412 383 F CB -1.220 37.214 39.000 -0.943 0.000 1.113 383 F HN 0.152 nan 8.300 nan 0.000 0.579 384 D N 1.692 122.119 120.400 0.045 0.000 2.378 384 D HA -0.022 4.620 4.640 0.004 0.000 0.227 384 D C 2.049 178.371 176.300 0.035 0.000 1.012 384 D CA 0.876 54.936 54.000 0.101 0.000 0.905 384 D CB -0.249 40.630 40.800 0.131 0.000 0.895 384 D HN 0.655 nan 8.370 nan 0.000 0.532 385 I N -4.060 116.541 120.570 0.051 0.000 3.860 385 I HA 0.052 4.224 4.170 0.004 0.000 0.319 385 I C 1.297 177.627 176.117 0.354 0.000 1.279 385 I CA -0.111 61.284 61.300 0.158 0.000 1.220 385 I CB -0.073 37.818 38.000 -0.182 0.000 1.027 385 I HN -0.303 nan 8.210 nan 0.000 0.428 386 F N 3.307 123.339 119.950 0.136 0.000 2.154 386 F HA -0.235 4.294 4.527 0.004 0.000 0.301 386 F C 2.795 178.504 175.800 -0.152 0.000 1.087 386 F CA 1.692 59.724 58.000 0.054 0.000 1.274 386 F CB -1.201 37.693 39.000 -0.176 0.000 1.009 386 F HN 0.442 nan 8.300 nan 0.000 0.485 387 Q N -0.783 118.928 119.800 -0.149 0.000 2.364 387 Q HA -0.195 4.147 4.340 0.004 0.000 0.209 387 Q C 1.365 177.054 176.000 -0.518 0.000 0.977 387 Q CA 1.622 57.172 55.803 -0.422 0.000 0.885 387 Q CB -0.929 27.424 28.738 -0.642 0.000 0.941 387 Q HN 0.403 nan 8.270 nan 0.000 0.464 388 F N 0.959 120.899 119.950 -0.018 0.000 2.727 388 F HA 0.402 4.931 4.527 0.004 0.000 0.302 388 F C 1.139 176.975 175.800 0.060 0.000 1.097 388 F CA -0.464 57.436 58.000 -0.167 0.000 1.330 388 F CB 0.321 38.928 39.000 -0.655 0.000 1.084 388 F HN 0.052 nan 8.300 nan 0.000 0.578 389 A N 0.858 123.777 122.820 0.164 0.000 2.445 389 A HA 0.127 4.450 4.320 0.004 0.000 0.242 389 A C 1.290 178.846 177.584 -0.046 0.000 1.075 389 A CA -0.219 51.716 52.037 -0.170 0.000 0.777 389 A CB 0.459 19.339 19.000 -0.200 0.000 1.013 389 A HN 0.411 nan 8.150 nan 0.000 0.493 390 K N 0.088 120.437 120.400 -0.084 0.000 2.186 390 K HA 0.023 4.345 4.320 0.004 0.000 0.202 390 K C 0.457 177.064 176.600 0.012 0.000 1.052 390 K CA 1.188 57.482 56.287 0.012 0.000 0.965 390 K CB 0.123 32.647 32.500 0.039 0.000 0.746 390 K HN 0.607 nan 8.250 nan 0.000 0.457 391 K N 0.728 121.111 120.400 -0.028 0.000 2.716 391 K HA 0.145 4.467 4.320 0.004 0.000 0.249 391 K C -1.865 174.715 176.600 -0.033 0.000 1.004 391 K CA -0.452 55.825 56.287 -0.016 0.000 0.968 391 K CB 0.640 33.114 32.500 -0.043 0.000 1.214 391 K HN -0.167 nan 8.250 nan 0.000 0.476 392 F N 5.039 124.874 119.950 -0.191 0.000 2.404 392 F HA 0.569 5.098 4.527 0.004 0.000 0.339 392 F C -0.582 175.008 175.800 -0.351 0.000 1.105 392 F CA -0.391 57.427 58.000 -0.305 0.000 1.087 392 F CB 1.092 39.865 39.000 -0.377 0.000 1.143 392 F HN 0.201 nan 8.300 nan 0.000 0.491 393 V N 3.661 122.942 119.914 -1.055 0.000 3.102 393 V HA 0.863 4.986 4.120 0.004 0.000 0.312 393 V C -1.519 174.081 176.094 -0.824 0.000 1.135 393 V CA -0.984 60.893 62.300 -0.705 0.000 1.022 393 V CB 1.430 33.015 31.823 -0.396 0.000 1.056 393 V HN 0.614 nan 8.190 nan 0.000 0.436 394 V N 2.225 121.953 119.914 -0.310 0.000 2.656 394 V HA 0.530 4.652 4.120 0.004 0.000 0.307 394 V C -1.464 174.622 176.094 -0.014 0.000 1.051 394 V CA -0.445 61.748 62.300 -0.178 0.000 0.893 394 V CB 1.790 33.540 31.823 -0.122 0.000 0.999 394 V HN 0.956 nan 8.190 nan 0.000 0.426 395 Y N 3.213 123.365 120.300 -0.246 0.000 2.326 395 Y HA 0.519 5.071 4.550 0.004 0.000 0.329 395 Y C -0.089 175.594 175.900 -0.361 0.000 0.973 395 Y CA -0.803 56.999 58.100 -0.497 0.000 1.162 395 Y CB 1.578 39.747 38.460 -0.485 0.000 1.147 395 Y HN 0.763 nan 8.280 nan 0.000 0.456 396 E N 5.691 125.492 120.200 -0.666 0.000 2.174 396 E HA 0.586 4.938 4.350 0.004 0.000 0.282 396 E C -1.181 175.070 176.600 -0.582 0.000 0.992 396 E CA -0.682 55.427 56.400 -0.485 0.000 0.803 396 E CB 0.951 30.470 29.700 -0.301 0.000 1.090 396 E HN 0.555 nan 8.360 nan 0.000 0.396 397 V N 1.614 121.296 119.914 -0.386 0.000 3.126 397 V HA 0.554 4.676 4.120 0.004 0.000 0.314 397 V C -0.457 175.549 176.094 -0.146 0.000 1.138 397 V CA -1.160 60.975 62.300 -0.276 0.000 1.034 397 V CB 1.364 33.066 31.823 -0.201 0.000 1.075 397 V HN 0.597 nan 8.190 nan 0.000 0.442 398 L N 2.115 123.291 121.223 -0.078 0.000 2.326 398 L HA 0.501 4.843 4.340 0.004 0.000 0.278 398 L C 1.942 178.818 176.870 0.011 0.000 1.092 398 L CA -0.508 54.314 54.840 -0.030 0.000 0.810 398 L CB 1.240 43.294 42.059 -0.009 0.000 1.153 398 L HN 0.951 nan 8.230 nan 0.000 0.439 399 R N 2.341 122.862 120.500 0.036 0.000 2.152 399 R HA -0.138 4.205 4.340 0.004 0.000 0.232 399 R C 1.377 177.724 176.300 0.077 0.000 1.117 399 R CA 1.376 57.540 56.100 0.106 0.000 0.981 399 R CB -0.206 30.194 30.300 0.166 0.000 0.870 399 R HN 0.772 nan 8.270 nan 0.000 0.451 400 E N 1.015 121.238 120.200 0.038 0.000 2.347 400 E HA -0.172 4.181 4.350 0.004 0.000 0.196 400 E C 0.411 177.024 176.600 0.021 0.000 1.008 400 E CA 1.037 57.446 56.400 0.014 0.000 0.852 400 E CB -0.063 29.642 29.700 0.007 0.000 0.783 400 E HN 0.467 nan 8.360 nan 0.000 0.505 401 D N 0.843 121.275 120.400 0.054 0.000 2.327 401 D HA 0.045 4.687 4.640 0.004 0.000 0.205 401 D C 1.037 177.387 176.300 0.083 0.000 0.989 401 D CA 0.467 54.522 54.000 0.092 0.000 0.873 401 D CB 0.413 41.282 40.800 0.115 0.000 0.955 401 D HN 0.368 nan 8.370 nan 0.000 0.515 402 E N -1.081 119.165 120.200 0.077 0.000 2.665 402 E HA 0.086 4.438 4.350 0.004 0.000 0.225 402 E C -0.525 176.179 176.600 0.174 0.000 0.922 402 E CA -0.212 56.243 56.400 0.092 0.000 1.242 402 E CB 1.628 31.363 29.700 0.060 0.000 1.197 402 E HN -0.019 nan 8.360 nan 0.000 0.581 403 F N 1.523 121.453 119.950 -0.034 0.000 2.831 403 F HA 0.405 4.934 4.527 0.004 0.000 0.346 403 F C -1.358 174.415 175.800 -0.045 0.000 1.224 403 F CA -0.835 57.144 58.000 -0.035 0.000 1.048 403 F CB 1.943 40.922 39.000 -0.035 0.000 1.339 403 F HN -0.258 nan 8.300 nan 0.000 0.514 404 S N 8.446 123.896 115.700 -0.417 0.000 2.381 404 S HA 0.468 4.940 4.470 0.004 0.000 0.193 404 S C -3.059 171.267 174.600 -0.456 0.000 1.287 404 S CA -1.024 56.895 58.200 -0.469 0.000 1.199 404 S CB 0.835 63.887 63.200 -0.246 0.000 1.214 404 S HN 0.436 nan 8.310 nan 0.000 0.444 405 P HA 0.328 nan 4.420 nan 0.000 0.276 405 P C -0.916 176.223 177.300 -0.268 0.000 1.244 405 P CA -0.774 62.098 63.100 -0.381 0.000 0.801 405 P CB 0.917 32.385 31.700 -0.388 0.000 1.006 406 L N 3.071 124.172 121.223 -0.205 0.000 2.301 406 L HA 0.331 4.673 4.340 0.004 0.000 0.278 406 L C 0.666 177.416 176.870 -0.199 0.000 1.022 406 L CA 0.326 55.033 54.840 -0.222 0.000 0.854 406 L CB 0.405 42.309 42.059 -0.258 0.000 1.226 406 L HN 0.209 nan 8.230 nan 0.000 0.429 407 K N 2.340 122.631 120.400 -0.182 0.000 2.474 407 K HA 0.387 4.710 4.320 0.004 0.000 0.202 407 K C -0.263 176.257 176.600 -0.134 0.000 1.248 407 K CA 0.120 56.323 56.287 -0.141 0.000 0.946 407 K CB 0.600 33.028 32.500 -0.120 0.000 1.102 407 K HN 0.512 nan 8.250 nan 0.000 0.541 408 N N 0.478 119.091 118.700 -0.145 0.000 2.312 408 N HA 0.416 5.158 4.740 0.004 0.000 0.296 408 N C -0.895 174.538 175.510 -0.128 0.000 1.193 408 N CA -0.456 52.524 53.050 -0.117 0.000 0.773 408 N CB 2.057 40.489 38.487 -0.092 0.000 1.435 408 N HN -0.054 nan 8.380 nan 0.000 0.484 409 A N 0.020 122.785 122.820 -0.092 0.000 2.313 409 A HA 0.195 4.517 4.320 0.004 0.000 0.261 409 A C 0.711 178.265 177.584 -0.050 0.000 1.090 409 A CA -0.209 51.786 52.037 -0.069 0.000 0.807 409 A CB 0.222 19.201 19.000 -0.035 0.000 1.055 409 A HN 0.638 nan 8.150 nan 0.000 0.492 410 D N 0.541 120.924 120.400 -0.027 0.000 2.178 410 D HA -0.131 4.512 4.640 0.004 0.000 0.201 410 D C 2.082 178.369 176.300 -0.020 0.000 0.980 410 D CA 1.963 55.950 54.000 -0.022 0.000 0.842 410 D CB -0.122 40.678 40.800 -0.001 0.000 0.948 410 D HN 0.630 nan 8.370 nan 0.000 0.472 411 S N -0.710 114.981 115.700 -0.014 0.000 2.607 411 S HA -0.019 4.453 4.470 0.004 0.000 0.224 411 S C 1.261 175.850 174.600 -0.018 0.000 0.969 411 S CA 0.179 58.372 58.200 -0.013 0.000 0.927 411 S CB 0.240 63.436 63.200 -0.007 0.000 0.772 411 S HN 0.195 nan 8.310 nan 0.000 0.533 412 Q N 1.988 121.772 119.800 -0.026 0.000 3.073 412 Q HA 0.270 4.612 4.340 0.004 0.000 0.219 412 Q C 1.549 177.532 176.000 -0.028 0.000 1.167 412 Q CA 0.181 55.968 55.803 -0.026 0.000 0.334 412 Q CB -0.119 28.600 28.738 -0.032 0.000 5.769 412 Q HN 0.552 nan 8.270 nan 0.000 0.319 413 N N -0.209 118.472 118.700 -0.033 0.000 2.521 413 N HA -0.009 4.733 4.740 0.004 0.000 0.188 413 N C 0.576 176.063 175.510 -0.040 0.000 1.146 413 N CA 1.107 54.137 53.050 -0.032 0.000 0.893 413 N CB 0.680 39.148 38.487 -0.031 0.000 0.975 413 N HN 0.720 nan 8.380 nan 0.000 0.451 414 G N -0.240 108.532 108.800 -0.047 0.000 2.176 414 G HA2 -0.238 3.725 3.960 0.004 0.000 0.232 414 G HA3 -0.238 3.725 3.960 0.004 0.000 0.232 414 G C -0.163 174.699 174.900 -0.064 0.000 0.986 414 G CA 0.182 45.251 45.100 -0.051 0.000 0.643 414 G HN 0.494 nan 8.290 nan 0.000 0.522 415 K N -0.093 120.263 120.400 -0.073 0.000 2.480 415 K HA 0.518 4.840 4.320 0.004 0.000 0.258 415 K C -0.544 175.989 176.600 -0.112 0.000 0.990 415 K CA -0.706 55.526 56.287 -0.091 0.000 0.857 415 K CB 1.397 33.844 32.500 -0.088 0.000 1.384 415 K HN -0.021 nan 8.250 nan 0.000 0.446 416 D N 1.599 121.916 120.400 -0.139 0.000 2.697 416 D HA -0.186 4.457 4.640 0.004 0.000 0.235 416 D C -0.742 175.462 176.300 -0.160 0.000 1.167 416 D CA 1.219 55.115 54.000 -0.174 0.000 0.656 416 D CB -1.292 39.397 40.800 -0.184 0.000 1.025 416 D HN 0.695 nan 8.370 nan 0.000 0.419 417 N N -2.654 115.962 118.700 -0.139 0.000 2.966 417 N HA 0.582 5.325 4.740 0.004 0.000 0.314 417 N C -2.468 172.965 175.510 -0.127 0.000 1.397 417 N CA -1.698 51.270 53.050 -0.136 0.000 0.776 417 N CB 0.438 38.868 38.487 -0.095 0.000 1.576 417 N HN -0.309 nan 8.380 nan 0.000 0.592 418 P HA -0.048 nan 4.420 nan 0.000 0.218 418 P C 0.736 178.033 177.300 -0.005 0.000 1.149 418 P CA 1.744 64.813 63.100 -0.050 0.000 0.817 418 P CB 0.016 31.750 31.700 0.056 0.000 0.785 419 T N -0.960 113.603 114.554 0.015 0.000 2.737 419 T HA -0.141 4.211 4.350 0.004 0.000 0.265 419 T C 1.868 176.643 174.700 0.124 0.000 1.038 419 T CA 2.255 64.409 62.100 0.090 0.000 1.144 419 T CB -1.326 67.578 68.868 0.060 0.000 0.866 419 T HN 0.322 nan 8.240 nan 0.000 0.434 420 T N 1.061 115.618 114.554 0.005 0.000 2.788 420 T HA 0.055 4.407 4.350 0.004 0.000 0.268 420 T C 2.254 176.927 174.700 -0.045 0.000 1.044 420 T CA 1.079 63.162 62.100 -0.028 0.000 1.139 420 T CB -0.567 68.247 68.868 -0.090 0.000 0.867 420 T HN 0.327 nan 8.240 nan 0.000 0.454 421 A N 3.271 126.044 122.820 -0.079 0.000 1.873 421 A HA -0.077 4.245 4.320 0.004 0.000 0.215 421 A C 2.556 180.074 177.584 -0.111 0.000 1.186 421 A CA 1.870 53.839 52.037 -0.113 0.000 0.616 421 A CB -0.721 18.205 19.000 -0.123 0.000 0.823 421 A HN 0.763 nan 8.150 nan 0.000 0.442 422 R N -1.192 119.251 120.500 -0.095 0.000 2.096 422 R HA -0.165 4.177 4.340 0.004 0.000 0.235 422 R C 1.865 178.017 176.300 -0.246 0.000 1.127 422 R CA 1.988 57.985 56.100 -0.171 0.000 0.968 422 R CB -0.874 29.320 30.300 -0.178 0.000 0.861 422 R HN 0.578 nan 8.270 nan 0.000 0.440 423 H N 0.630 119.623 119.070 -0.129 0.000 2.423 423 H HA 0.118 4.677 4.556 0.004 0.000 0.297 423 H C 2.227 177.456 175.328 -0.165 0.000 1.075 423 H CA 1.726 57.691 56.048 -0.139 0.000 1.342 423 H CB 0.017 29.710 29.762 -0.115 0.000 1.395 423 H HN 0.478 nan 8.280 nan 0.000 0.530 424 A N 0.538 123.316 122.820 -0.070 0.000 1.898 424 A HA -0.120 4.202 4.320 0.004 0.000 0.216 424 A C 2.292 179.740 177.584 -0.226 0.000 1.181 424 A CA 1.302 53.263 52.037 -0.127 0.000 0.620 424 A CB -0.760 18.161 19.000 -0.131 0.000 0.819 424 A HN 0.445 nan 8.150 nan 0.000 0.442 425 L N -0.964 120.084 121.223 -0.291 0.000 2.027 425 L HA -0.153 4.190 4.340 0.004 0.000 0.206 425 L C 2.636 179.126 176.870 -0.634 0.000 1.074 425 L CA 1.696 56.237 54.840 -0.498 0.000 0.745 425 L CB -0.217 41.575 42.059 -0.445 0.000 0.898 425 L HN 0.410 nan 8.230 nan 0.000 0.433 426 M N -1.411 117.941 119.600 -0.413 0.000 2.175 426 M HA -0.196 4.286 4.480 0.004 0.000 0.264 426 M C 2.530 178.687 176.300 -0.237 0.000 1.063 426 M CA 1.696 56.799 55.300 -0.329 0.000 1.119 426 M CB -0.362 32.072 32.600 -0.277 0.000 1.377 426 M HN 0.351 nan 8.290 nan 0.000 0.415 427 S N 0.879 116.466 115.700 -0.189 0.000 2.368 427 S HA -0.131 4.341 4.470 0.004 0.000 0.224 427 S C 1.778 176.309 174.600 -0.114 0.000 1.029 427 S CA 1.020 59.169 58.200 -0.085 0.000 0.988 427 S CB -0.188 62.979 63.200 -0.056 0.000 0.838 427 S HN 0.362 nan 8.310 nan 0.000 0.462 428 L N 1.768 122.835 121.223 -0.259 0.000 1.994 428 L HA -0.065 4.277 4.340 0.004 0.000 0.208 428 L C 2.178 178.712 176.870 -0.560 0.000 1.071 428 L CA 2.224 56.843 54.840 -0.368 0.000 0.745 428 L CB -1.069 40.723 42.059 -0.445 0.000 0.892 428 L HN 0.363 nan 8.230 nan 0.000 0.431 429 H N -1.425 117.200 119.070 -0.742 0.000 2.421 429 H HA -0.160 4.398 4.556 0.003 0.000 0.298 429 H C 2.173 177.392 175.328 -0.183 0.000 1.087 429 H CA 1.586 57.234 56.048 -0.667 0.000 1.330 429 H CB -0.741 28.748 29.762 -0.455 0.000 1.388 429 H HN 0.608 nan 8.280 nan 0.000 0.526 430 H N -0.091 118.922 119.070 -0.094 0.000 2.352 430 H HA -0.135 4.424 4.556 0.004 0.000 0.299 430 H C 1.805 177.182 175.328 0.083 0.000 1.097 430 H CA 1.686 57.705 56.048 -0.048 0.000 1.311 430 H CB -0.157 29.464 29.762 -0.234 0.000 1.377 430 H HN 0.288 nan 8.280 nan 0.000 0.504 431 C N 0.460 119.665 119.300 -0.159 0.000 2.425 431 C HA -0.158 4.305 4.460 0.004 0.000 0.277 431 C C 2.605 177.667 174.990 0.119 0.000 1.280 431 C CA 0.465 59.413 59.018 -0.115 0.000 1.744 431 C CB -1.515 26.210 27.740 -0.025 0.000 1.989 431 C HN 0.718 nan 8.230 nan 0.000 0.491 432 W N 0.673 121.969 121.300 -0.006 0.000 2.338 432 W HA -0.092 4.570 4.660 0.003 0.000 0.304 432 W C 2.378 178.881 176.519 -0.027 0.000 1.212 432 W CA 0.837 58.171 57.345 -0.019 0.000 1.264 432 W CB -1.644 27.791 29.460 -0.041 0.000 1.142 432 W HN 0.134 nan 8.180 nan 0.000 0.512 433 V N 0.533 120.596 119.914 0.249 0.000 2.295 433 V HA -0.305 3.818 4.120 0.004 0.000 0.246 433 V C 2.377 178.508 176.094 0.061 0.000 1.049 433 V CA 1.650 64.030 62.300 0.133 0.000 1.024 433 V CB -1.121 30.803 31.823 0.170 0.000 0.648 433 V HN 0.087 nan 8.190 nan 0.000 0.447 434 L N 0.156 121.416 121.223 0.062 0.000 2.017 434 L HA -0.176 4.166 4.340 0.004 0.000 0.208 434 L C 2.388 179.249 176.870 -0.015 0.000 1.073 434 L CA 1.584 56.419 54.840 -0.009 0.000 0.745 434 L CB -0.832 41.206 42.059 -0.035 0.000 0.894 434 L HN 0.384 nan 8.230 nan 0.000 0.432 435 N N 0.308 119.025 118.700 0.028 0.000 2.443 435 N HA -0.112 4.631 4.740 0.004 0.000 0.184 435 N C 1.428 176.943 175.510 0.008 0.000 1.037 435 N CA 1.267 54.334 53.050 0.028 0.000 0.896 435 N CB -0.065 38.457 38.487 0.059 0.000 0.959 435 N HN 0.302 nan 8.380 nan 0.000 0.442 436 A N -0.615 122.209 122.820 0.007 0.000 2.345 436 A HA 0.490 4.812 4.320 0.004 0.000 0.225 436 A C 1.392 178.960 177.584 -0.026 0.000 1.243 436 A CA 0.514 52.549 52.037 -0.004 0.000 0.875 436 A CB -0.086 18.922 19.000 0.013 0.000 0.929 436 A HN 0.247 nan 8.150 nan 0.000 0.502 437 G N -1.680 107.077 108.800 -0.071 0.000 2.157 437 G HA2 -0.031 3.932 3.960 0.004 0.000 0.239 437 G HA3 -0.031 3.932 3.960 0.004 0.000 0.239 437 G C 0.680 175.383 174.900 -0.329 0.000 0.982 437 G CA 0.213 45.225 45.100 -0.145 0.000 0.650 437 G HN 1.321 nan 8.290 nan 0.000 0.527 438 G N -1.065 107.568 108.800 -0.277 0.000 2.547 438 G HA2 0.634 4.596 3.960 0.004 0.000 0.291 438 G HA3 0.634 4.596 3.960 0.004 0.000 0.291 438 G C -0.536 174.035 174.900 -0.549 0.000 1.211 438 G CA -0.427 44.522 45.100 -0.251 0.000 0.950 438 G HN 0.434 nan 8.290 nan 0.000 0.504 439 H N -1.209 117.842 119.070 -0.031 0.000 2.961 439 H HA 0.399 4.957 4.556 0.003 0.000 0.371 439 H C -1.387 173.822 175.328 -0.198 0.000 1.190 439 H CA -0.459 55.569 56.048 -0.034 0.000 1.138 439 H CB 2.008 31.759 29.762 -0.018 0.000 1.816 439 H HN 0.329 nan 8.280 nan 0.000 0.551 440 F N 1.667 121.784 119.950 0.279 0.000 2.480 440 F HA 0.490 5.019 4.527 0.003 0.000 0.329 440 F C 0.629 176.490 175.800 0.103 0.000 1.091 440 F CA -0.803 57.317 58.000 0.200 0.000 0.972 440 F CB 1.517 40.637 39.000 0.200 0.000 1.150 440 F HN 0.324 nan 8.300 nan 0.000 0.467 441 I N -0.923 119.744 120.570 0.162 0.000 2.934 441 I HA 0.631 4.804 4.170 0.004 0.000 0.306 441 I C -1.032 175.149 176.117 0.107 0.000 1.110 441 I CA -1.161 60.173 61.300 0.055 0.000 1.019 441 I CB 2.018 39.954 38.000 -0.107 0.000 1.227 441 I HN 0.484 nan 8.210 nan 0.000 0.434 442 D N 2.158 122.632 120.400 0.122 0.000 2.447 442 D HA 0.126 4.768 4.640 0.004 0.000 0.265 442 D C 0.596 177.042 176.300 0.243 0.000 1.250 442 D CA -0.183 53.916 54.000 0.166 0.000 1.046 442 D CB 0.553 41.417 40.800 0.107 0.000 1.095 442 D HN 0.656 nan 8.370 nan 0.000 0.555 443 E N -1.065 119.249 120.200 0.192 0.000 2.267 443 E HA -0.115 4.237 4.350 0.004 0.000 0.197 443 E C 0.988 177.674 176.600 0.142 0.000 0.998 443 E CA 0.960 57.451 56.400 0.152 0.000 0.830 443 E CB -0.182 29.552 29.700 0.058 0.000 0.751 443 E HN 0.330 nan 8.360 nan 0.000 0.491 444 N N -0.791 117.980 118.700 0.117 0.000 2.353 444 N HA 0.062 4.804 4.740 0.004 0.000 0.185 444 N C 0.769 176.329 175.510 0.084 0.000 1.098 444 N CA 0.905 54.005 53.050 0.083 0.000 0.872 444 N CB 1.193 39.712 38.487 0.053 0.000 0.970 444 N HN 0.252 nan 8.380 nan 0.000 0.467 445 G N 0.320 109.185 108.800 0.107 0.000 2.132 445 G HA2 -0.240 3.723 3.960 0.004 0.000 0.234 445 G HA3 -0.240 3.723 3.960 0.004 0.000 0.234 445 G C -0.274 174.634 174.900 0.012 0.000 0.989 445 G CA 0.003 45.130 45.100 0.044 0.000 0.676 445 G HN 0.273 nan 8.290 nan 0.000 0.522 446 S N 0.342 116.061 115.700 0.032 0.000 2.537 446 S HA 0.562 5.034 4.470 0.004 0.000 0.275 446 S C 0.755 175.372 174.600 0.028 0.000 1.272 446 S CA -0.652 57.560 58.200 0.020 0.000 1.050 446 S CB 1.217 64.434 63.200 0.029 0.000 0.961 446 S HN 0.479 nan 8.310 nan 0.000 0.496 447 R N 1.667 122.175 120.500 0.013 0.000 2.491 447 R HA 0.264 4.607 4.340 0.004 0.000 0.283 447 R C -0.392 175.958 176.300 0.084 0.000 1.072 447 R CA -0.129 55.998 56.100 0.044 0.000 1.048 447 R CB 0.196 30.495 30.300 -0.003 0.000 0.983 447 R HN 0.513 nan 8.270 nan 0.000 0.450 448 L N 4.756 126.065 121.223 0.142 0.000 2.399 448 L HA 0.373 4.715 4.340 0.004 0.000 0.266 448 L C -1.430 175.533 176.870 0.156 0.000 1.114 448 L CA -1.973 52.950 54.840 0.140 0.000 0.804 448 L CB 0.656 42.810 42.059 0.160 0.000 1.146 448 L HN 0.446 nan 8.230 nan 0.000 0.451 449 P HA 0.099 nan 4.420 nan 0.000 0.274 449 P C 0.026 177.421 177.300 0.159 0.000 1.256 449 P CA -0.428 62.741 63.100 0.114 0.000 0.795 449 P CB 0.992 32.736 31.700 0.073 0.000 1.038 450 A N 1.355 124.267 122.820 0.153 0.000 1.969 450 A HA -0.003 4.319 4.320 0.004 0.000 0.218 450 A C 1.326 179.027 177.584 0.196 0.000 1.169 450 A CA 1.029 53.182 52.037 0.194 0.000 0.635 450 A CB -0.700 18.365 19.000 0.108 0.000 0.810 450 A HN 0.547 nan 8.150 nan 0.000 0.445 451 I N 1.680 122.312 120.570 0.103 0.000 2.420 451 I HA 0.257 4.430 4.170 0.004 0.000 0.282 451 I C -2.381 173.753 176.117 0.028 0.000 1.019 451 I CA -2.064 59.270 61.300 0.056 0.000 1.130 451 I CB 1.865 39.889 38.000 0.039 0.000 1.262 451 I HN 0.132 nan 8.210 nan 0.000 0.454 452 P HA 0.231 nan 4.420 nan 0.000 0.275 452 P C -0.779 176.514 177.300 -0.011 0.000 1.228 452 P CA -0.458 62.635 63.100 -0.011 0.000 0.786 452 P CB 0.965 32.639 31.700 -0.044 0.000 0.927 453 R N 2.097 122.594 120.500 -0.004 0.000 2.234 453 R HA 0.377 4.720 4.340 0.004 0.000 0.324 453 R C -0.188 176.104 176.300 -0.013 0.000 1.054 453 R CA -0.536 55.560 56.100 -0.006 0.000 0.912 453 R CB 0.340 30.640 30.300 -0.000 0.000 1.030 453 R HN 0.495 nan 8.270 nan 0.000 0.455 454 L N 4.966 126.177 121.223 -0.020 0.000 2.297 454 L HA 0.262 4.604 4.340 0.004 0.000 0.277 454 L C 0.744 177.602 176.870 -0.020 0.000 1.040 454 L CA -0.268 54.557 54.840 -0.024 0.000 0.867 454 L CB 0.773 42.810 42.059 -0.037 0.000 1.244 454 L HN 0.485 nan 8.230 nan 0.000 0.433 455 K N -0.047 120.345 120.400 -0.014 0.000 2.424 455 K HA 0.262 4.585 4.320 0.004 0.000 0.198 455 K C 0.024 176.618 176.600 -0.010 0.000 1.190 455 K CA 0.149 56.429 56.287 -0.011 0.000 0.935 455 K CB 0.800 33.296 32.500 -0.007 0.000 1.087 455 K HN 0.387 nan 8.250 nan 0.000 0.524 456 D N 0.249 120.644 120.400 -0.008 0.000 2.268 456 D HA 0.304 4.946 4.640 0.004 0.000 0.249 456 D C 0.951 177.246 176.300 -0.008 0.000 1.008 456 D CA -0.178 53.819 54.000 -0.006 0.000 0.939 456 D CB 1.643 42.441 40.800 -0.003 0.000 1.170 456 D HN -0.076 nan 8.370 nan 0.000 0.468 457 A N 1.521 124.337 122.820 -0.007 0.000 1.986 457 A HA -0.231 4.091 4.320 0.004 0.000 0.220 457 A C 1.452 179.033 177.584 -0.006 0.000 1.171 457 A CA 1.495 53.528 52.037 -0.007 0.000 0.640 457 A CB -0.297 18.700 19.000 -0.005 0.000 0.811 457 A HN 0.467 nan 8.150 nan 0.000 0.451 458 N N 0.448 119.147 118.700 -0.003 0.000 2.353 458 N HA 0.020 4.762 4.740 0.004 0.000 0.185 458 N C -0.738 174.771 175.510 -0.001 0.000 1.098 458 N CA 0.151 53.200 53.050 -0.000 0.000 0.872 458 N CB -0.020 38.469 38.487 0.003 0.000 0.970 458 N HN 0.389 nan 8.380 nan 0.000 0.467 459 D N 1.257 121.654 120.400 -0.005 0.000 2.424 459 D HA 0.111 4.754 4.640 0.004 0.000 0.244 459 D C 0.517 176.810 176.300 -0.013 0.000 1.134 459 D CA 0.229 54.224 54.000 -0.008 0.000 0.881 459 D CB 1.462 42.255 40.800 -0.012 0.000 1.191 459 D HN -0.061 nan 8.370 nan 0.000 0.445 460 V N -0.191 119.715 119.914 -0.014 0.000 3.007 460 V HA 0.657 4.779 4.120 0.004 0.000 0.311 460 V C -2.550 173.521 176.094 -0.038 0.000 1.120 460 V CA -1.790 60.503 62.300 -0.011 0.000 0.980 460 V CB 1.799 33.626 31.823 0.006 0.000 1.033 460 V HN 0.343 nan 8.190 nan 0.000 0.429 461 P HA 0.403 nan 4.420 nan 0.000 0.272 461 P C -0.051 177.143 177.300 -0.177 0.000 1.240 461 P CA -0.388 62.650 63.100 -0.103 0.000 0.791 461 P CB 0.820 32.485 31.700 -0.057 0.000 0.978 462 I N 1.172 121.530 120.570 -0.353 0.000 2.668 462 I HA -0.071 4.101 4.170 0.004 0.000 0.285 462 I C 1.074 176.966 176.117 -0.376 0.000 1.168 462 I CA 0.631 61.647 61.300 -0.473 0.000 1.424 462 I CB -0.209 37.207 38.000 -0.974 0.000 1.377 462 I HN 0.194 nan 8.210 nan 0.000 0.560 463 Q N 5.953 125.612 119.800 -0.234 0.000 2.296 463 Q HA 0.427 4.770 4.340 0.004 0.000 0.257 463 Q C -0.879 175.051 176.000 -0.117 0.000 0.942 463 Q CA -0.369 55.333 55.803 -0.168 0.000 0.939 463 Q CB 2.130 30.807 28.738 -0.103 0.000 1.198 463 Q HN 0.681 nan 8.270 nan 0.000 0.429 464 C N 2.821 122.060 119.300 -0.103 0.000 2.880 464 C HA 0.551 5.014 4.460 0.004 0.000 0.320 464 C C -1.449 173.550 174.990 0.016 0.000 1.176 464 C CA -0.237 58.786 59.018 0.009 0.000 1.390 464 C CB 1.737 29.521 27.740 0.073 0.000 1.846 464 C HN 1.030 nan 8.230 nan 0.000 0.478 465 E N 4.647 124.890 120.200 0.072 0.000 2.287 465 E HA 0.561 4.913 4.350 0.004 0.000 0.274 465 E C -1.603 175.081 176.600 0.139 0.000 0.896 465 E CA -0.378 56.107 56.400 0.142 0.000 0.788 465 E CB 1.366 31.096 29.700 0.050 0.000 1.244 465 E HN 0.750 nan 8.360 nan 0.000 0.408 466 I N 3.002 123.683 120.570 0.185 0.000 2.362 466 I HA 0.186 4.358 4.170 0.004 0.000 0.289 466 I C 0.388 176.504 176.117 -0.001 0.000 0.994 466 I CA -0.688 60.577 61.300 -0.058 0.000 1.158 466 I CB 1.844 39.721 38.000 -0.205 0.000 1.315 466 I HN 0.382 nan 8.210 nan 0.000 0.451 467 S N 7.166 122.871 115.700 0.008 0.000 2.560 467 S HA 0.183 4.655 4.470 0.004 0.000 0.284 467 S C -1.555 173.073 174.600 0.047 0.000 1.327 467 S CA -0.808 57.418 58.200 0.044 0.000 1.055 467 S CB 0.929 64.153 63.200 0.040 0.000 0.868 467 S HN 0.382 nan 8.310 nan 0.000 0.506 468 P HA -0.070 nan 4.420 nan 0.000 0.219 468 P C 1.224 178.578 177.300 0.090 0.000 1.146 468 P CA 1.057 64.215 63.100 0.095 0.000 0.808 468 P CB -0.012 31.744 31.700 0.093 0.000 0.779 469 L N -1.689 119.577 121.223 0.071 0.000 2.191 469 L HA -0.143 4.199 4.340 0.004 0.000 0.212 469 L C 2.045 178.941 176.870 0.045 0.000 1.103 469 L CA 1.012 55.893 54.840 0.068 0.000 0.769 469 L CB -0.638 41.463 42.059 0.070 0.000 0.908 469 L HN 0.013 nan 8.230 nan 0.000 0.438 470 I N -1.849 118.720 120.570 -0.002 0.000 2.556 470 I HA 0.001 4.173 4.170 0.004 0.000 0.251 470 I C 1.066 177.150 176.117 -0.055 0.000 1.105 470 I CA 0.779 62.036 61.300 -0.071 0.000 1.436 470 I CB -0.127 37.722 38.000 -0.251 0.000 1.139 470 I HN 0.041 nan 8.210 nan 0.000 0.438 471 S N -1.334 114.339 115.700 -0.046 0.000 2.614 471 S HA 0.296 4.769 4.470 0.004 0.000 0.275 471 S C 0.151 174.721 174.600 -0.050 0.000 1.161 471 S CA -0.571 57.570 58.200 -0.097 0.000 0.969 471 S CB 1.125 64.182 63.200 -0.238 0.000 1.059 471 S HN 0.209 nan 8.310 nan 0.000 0.482 472 Y N 4.552 124.758 120.300 -0.155 0.000 2.206 472 Y HA 0.405 4.957 4.550 0.004 0.000 0.292 472 Y C 1.360 177.187 175.900 -0.123 0.000 1.123 472 Y CA 1.775 59.829 58.100 -0.077 0.000 1.142 472 Y CB 0.206 38.627 38.460 -0.065 0.000 1.006 472 Y HN 0.750 nan 8.280 nan 0.000 0.518 473 A N -1.602 121.001 122.820 -0.362 0.000 2.573 473 A HA 0.558 4.881 4.320 0.004 0.000 0.269 473 A C 1.006 177.871 177.584 -1.199 0.000 0.901 473 A CA 0.318 52.025 52.037 -0.550 0.000 1.066 473 A CB -0.465 18.476 19.000 -0.098 0.000 1.221 473 A HN 0.819 nan 8.150 nan 0.000 0.483 474 G N 0.187 107.798 108.800 -1.981 0.000 2.195 474 G HA2 -0.188 3.774 3.960 0.004 0.000 0.224 474 G HA3 -0.188 3.774 3.960 0.004 0.000 0.224 474 G C 0.120 174.615 174.900 -0.675 0.000 0.990 474 G CA 0.243 44.291 45.100 -1.754 0.000 0.639 474 G HN 0.999 nan 8.290 nan 0.000 0.514 475 E N 1.028 120.957 120.200 -0.452 0.000 2.312 475 E HA 0.516 4.869 4.350 0.004 0.000 0.259 475 E C 1.156 177.678 176.600 -0.130 0.000 1.122 475 E CA 0.215 56.493 56.400 -0.203 0.000 0.922 475 E CB 0.636 30.269 29.700 -0.113 0.000 1.109 475 E HN 1.673 nan 8.360 nan 0.000 0.442 476 G N 0.984 109.762 108.800 -0.037 0.000 2.143 476 G HA2 -0.257 3.705 3.960 0.004 0.000 0.248 476 G HA3 -0.257 3.705 3.960 0.004 0.000 0.248 476 G C 0.549 175.514 174.900 0.108 0.000 0.991 476 G CA 0.562 45.684 45.100 0.035 0.000 0.689 476 G HN 0.435 nan 8.290 nan 0.000 0.522 477 L N -0.705 120.559 121.223 0.067 0.000 2.590 477 L HA 0.242 4.584 4.340 0.004 0.000 0.227 477 L C 2.415 179.388 176.870 0.171 0.000 1.099 477 L CA 0.660 55.588 54.840 0.146 0.000 0.872 477 L CB -0.061 42.018 42.059 0.033 0.000 1.088 477 L HN 0.201 nan 8.230 nan 0.000 0.479 478 E N 0.726 120.979 120.200 0.088 0.000 2.065 478 E HA -0.279 4.073 4.350 0.004 0.000 0.201 478 E C 2.251 178.879 176.600 0.046 0.000 1.016 478 E CA 1.998 58.429 56.400 0.052 0.000 0.818 478 E CB -0.282 29.429 29.700 0.018 0.000 0.749 478 E HN 0.438 nan 8.360 nan 0.000 0.453 479 S N -0.757 114.947 115.700 0.006 0.000 2.515 479 S HA -0.110 4.363 4.470 0.004 0.000 0.231 479 S C 1.631 176.150 174.600 -0.134 0.000 0.987 479 S CA 0.544 58.684 58.200 -0.101 0.000 0.936 479 S CB -0.274 62.800 63.200 -0.211 0.000 0.766 479 S HN 0.310 nan 8.310 nan 0.000 0.528 480 Y N 0.945 121.258 120.300 0.023 0.000 2.436 480 Y HA 0.240 4.792 4.550 0.003 0.000 0.288 480 Y C 2.395 178.373 175.900 0.130 0.000 1.112 480 Y CA 0.648 58.774 58.100 0.043 0.000 1.220 480 Y CB 0.470 38.923 38.460 -0.012 0.000 1.073 480 Y HN 0.384 nan 8.280 nan 0.000 0.552 481 V N -4.282 115.791 119.914 0.265 0.000 3.426 481 V HA 0.576 4.698 4.120 0.004 0.000 0.279 481 V C 0.787 176.988 176.094 0.178 0.000 1.544 481 V CA -0.222 62.267 62.300 0.315 0.000 1.017 481 V CB -0.626 31.273 31.823 0.127 0.000 0.821 481 V HN 0.024 nan 8.190 nan 0.000 0.432 482 A N 1.616 124.490 122.820 0.090 0.000 2.548 482 A HA 0.325 4.647 4.320 0.004 0.000 0.247 482 A C 0.832 178.434 177.584 0.030 0.000 1.067 482 A CA 1.023 53.080 52.037 0.033 0.000 0.757 482 A CB -0.713 18.299 19.000 0.020 0.000 0.996 482 A HN 0.760 nan 8.150 nan 0.000 0.504 483 D N 0.313 120.728 120.400 0.025 0.000 2.911 483 D HA -0.141 4.502 4.640 0.004 0.000 0.227 483 D C -0.019 176.304 176.300 0.038 0.000 1.164 483 D CA 1.920 55.961 54.000 0.069 0.000 0.782 483 D CB -1.051 39.774 40.800 0.041 0.000 1.094 483 D HN 0.781 nan 8.370 nan 0.000 0.425 484 K N 0.055 120.455 120.400 -0.000 0.000 2.340 484 K HA 0.554 4.876 4.320 0.004 0.000 0.244 484 K C 0.072 176.468 176.600 -0.340 0.000 0.973 484 K CA -0.659 55.503 56.287 -0.209 0.000 0.828 484 K CB 2.096 34.414 32.500 -0.304 0.000 1.226 484 K HN -0.077 nan 8.250 nan 0.000 0.437 485 E N 1.316 121.152 120.200 -0.607 0.000 2.199 485 E HA 0.436 4.789 4.350 0.004 0.000 0.269 485 E C -1.224 174.842 176.600 -0.890 0.000 0.899 485 E CA -0.643 55.447 56.400 -0.517 0.000 0.772 485 E CB 1.375 30.895 29.700 -0.299 0.000 1.155 485 E HN 0.238 nan 8.360 nan 0.000 0.408 486 F N 0.479 120.259 119.950 -0.284 0.000 2.576 486 F HA 0.296 4.825 4.527 0.003 0.000 0.313 486 F C 0.109 175.825 175.800 -0.139 0.000 1.078 486 F CA -0.978 56.889 58.000 -0.221 0.000 0.921 486 F CB 1.526 40.372 39.000 -0.258 0.000 1.232 486 F HN 0.355 nan 8.300 nan 0.000 0.459 487 H N 1.712 120.955 119.070 0.289 0.000 2.640 487 H HA 0.563 5.122 4.556 0.004 0.000 0.297 487 H C -0.074 175.431 175.328 0.296 0.000 1.073 487 H CA -0.505 55.695 56.048 0.254 0.000 1.305 487 H CB 1.241 31.099 29.762 0.159 0.000 1.404 487 H HN 0.788 nan 8.280 nan 0.000 0.459 488 A N 5.604 128.681 122.820 0.428 0.000 2.366 488 A HA 0.317 4.639 4.320 0.004 0.000 0.249 488 A C -1.947 175.748 177.584 0.186 0.000 1.084 488 A CA -1.228 50.986 52.037 0.295 0.000 0.794 488 A CB -0.211 18.873 19.000 0.140 0.000 1.034 488 A HN 0.452 nan 8.150 nan 0.000 0.491 489 P HA 0.304 nan 4.420 nan 0.000 0.267 489 P C -0.983 176.410 177.300 0.155 0.000 1.205 489 P CA 0.029 63.188 63.100 0.099 0.000 0.765 489 P CB 0.447 32.181 31.700 0.057 0.000 0.828 490 L N 5.302 126.624 121.223 0.165 0.000 2.333 490 L HA 0.542 4.884 4.340 0.004 0.000 0.280 490 L C -1.199 175.722 176.870 0.084 0.000 1.004 490 L CA -0.207 54.727 54.840 0.156 0.000 0.820 490 L CB 0.677 42.864 42.059 0.213 0.000 1.247 490 L HN 0.258 nan 8.230 nan 0.000 0.416 491 I N 6.336 126.951 120.570 0.076 0.000 2.465 491 I HA 0.432 4.604 4.170 0.004 0.000 0.291 491 I C -0.770 175.326 176.117 -0.034 0.000 1.014 491 I CA -0.551 60.788 61.300 0.065 0.000 1.093 491 I CB 2.009 40.105 38.000 0.160 0.000 1.267 491 I HN 0.530 nan 8.210 nan 0.000 0.431 492 I N 5.839 126.357 120.570 -0.087 0.000 2.411 492 I HA 0.296 4.468 4.170 0.004 0.000 0.284 492 I C -0.969 175.059 176.117 -0.149 0.000 1.012 492 I CA -0.392 60.783 61.300 -0.208 0.000 1.119 492 I CB 1.396 39.212 38.000 -0.308 0.000 1.261 492 I HN 0.605 nan 8.210 nan 0.000 0.448 493 D N 4.529 124.864 120.400 -0.108 0.000 2.904 493 D HA 0.166 4.809 4.640 0.004 0.000 0.290 493 D C 0.746 177.064 176.300 0.029 0.000 1.180 493 D CA -0.543 53.455 54.000 -0.002 0.000 1.065 493 D CB 0.297 41.163 40.800 0.110 0.000 1.386 493 D HN 0.364 nan 8.370 nan 0.000 0.599 494 E N -0.050 120.199 120.200 0.082 0.000 2.333 494 E HA -0.152 4.200 4.350 0.004 0.000 0.198 494 E C 0.145 176.824 176.600 0.132 0.000 1.007 494 E CA 0.832 57.293 56.400 0.101 0.000 0.845 494 E CB -0.615 29.143 29.700 0.097 0.000 0.766 494 E HN 0.408 nan 8.360 nan 0.000 0.507 495 N N 1.103 119.912 118.700 0.182 0.000 2.322 495 N HA 0.149 4.892 4.740 0.004 0.000 0.194 495 N C 0.851 176.495 175.510 0.222 0.000 1.126 495 N CA 0.862 54.052 53.050 0.234 0.000 0.845 495 N CB 1.113 39.777 38.487 0.294 0.000 0.976 495 N HN 0.390 nan 8.380 nan 0.000 0.475 496 G N -0.044 108.803 108.800 0.077 0.000 2.472 496 G HA2 -0.211 3.751 3.960 0.004 0.000 0.205 496 G HA3 -0.211 3.751 3.960 0.004 0.000 0.205 496 G C -1.056 173.607 174.900 -0.395 0.000 1.270 496 G CA -0.639 44.450 45.100 -0.017 0.000 0.974 496 G HN -0.004 nan 8.290 nan 0.000 0.542 497 V N 2.625 122.369 119.914 -0.283 0.000 2.465 497 V HA 0.619 4.741 4.120 0.004 0.000 0.279 497 V C -0.288 175.583 176.094 -0.371 0.000 1.045 497 V CA -0.509 61.616 62.300 -0.290 0.000 0.938 497 V CB 1.278 33.131 31.823 0.049 0.000 0.986 497 V HN 0.746 nan 8.190 nan 0.000 0.467 498 H N 3.238 122.364 119.070 0.094 0.000 2.609 498 H HA 0.502 5.060 4.556 0.004 0.000 0.344 498 H C -0.731 174.666 175.328 0.116 0.000 1.040 498 H CA -0.757 55.350 56.048 0.099 0.000 1.216 498 H CB 1.837 31.642 29.762 0.072 0.000 1.529 498 H HN 0.637 nan 8.280 nan 0.000 0.519 499 E N 3.797 124.147 120.200 0.249 0.000 2.073 499 E HA 0.283 4.635 4.350 0.004 0.000 0.269 499 E C 0.286 176.987 176.600 0.169 0.000 0.917 499 E CA -0.410 56.123 56.400 0.223 0.000 0.757 499 E CB 1.735 31.588 29.700 0.255 0.000 1.111 499 E HN 0.359 nan 8.360 nan 0.000 0.410 500 L N 0.000 121.309 121.223 0.143 0.000 2.949 500 L HA 0.000 4.342 4.340 0.004 0.000 0.249 500 L CA 0.000 54.897 54.840 0.095 0.000 0.813 500 L CB 0.000 42.105 42.059 0.076 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502