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 1mg1_1_A DATA FIRST_RESID 6 DATA SEQUENCE GKLVIWINGD KGYNGLAEVG KKFEKDTGIK VTVEHPDKLE EKFPQVAATG DATA SEQUENCE DGPDIIFWAH DRFGGYAQSG LLAEITPDKA FQDKLYPFTW DAVRYNGKLI DATA SEQUENCE AYPIAVEALS LIYNKDLLPN PPKTWEEIPA LDKELKAKGK SALMFNLQEP DATA SEQUENCE YFTWPLIAAD GGYAFKYENG KYDIKDVGVD NAGAKAGLTF LVDLIKNKHM DATA SEQUENCE NADTDYSIAE AAFNKGETAM TINGPWAWSN IDTSKVNYGV TVLPTFKGQP DATA SEQUENCE SKPFVGVLSA GINAASPNKE LAKEFLENYL LTDEGLEAVN KDKPLGAVAL DATA SEQUENCE KSYEEELAKD PRIAATMENA QKGEIMPNIP QMSAFWYAVR TAVINAASGR DATA SEQUENCE QTVDAALAAA QTNAAAMSLA SGKSLLHEVD KDISQLTQAI VKNHKNLLKI DATA SEQUENCE AQYAAQNRRG LDLLFWEQGG LcKALQEQcC FLNITNSHVS ILQERPPLEN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 6 G C 0.000 174.907 174.900 0.012 0.000 0.946 6 G CA 0.000 45.102 45.100 0.004 0.000 0.502 7 K N -0.513 119.890 120.400 0.005 0.000 3.705 7 K HA 0.905 5.228 4.320 0.006 0.000 0.259 7 K C -1.238 175.363 176.600 0.003 0.000 0.995 7 K CA -0.638 55.655 56.287 0.010 0.000 1.722 7 K CB 0.862 33.361 32.500 -0.001 0.000 3.149 7 K HN 0.318 nan 8.250 nan 0.000 0.897 8 L N 0.724 121.928 121.223 -0.032 0.000 3.882 8 L HA 0.206 4.549 4.340 0.006 0.000 0.266 8 L C -2.056 174.749 176.870 -0.108 0.000 1.003 8 L CA -0.287 54.496 54.840 -0.094 0.000 1.166 8 L CB 1.230 43.192 42.059 -0.162 0.000 1.952 8 L HN 0.158 nan 8.230 nan 0.000 0.567 9 V N 5.780 125.632 119.914 -0.102 0.000 2.531 9 V HA 0.617 4.740 4.120 0.006 0.000 0.301 9 V C -0.185 175.895 176.094 -0.023 0.000 1.034 9 V CA -0.434 61.838 62.300 -0.047 0.000 0.865 9 V CB 1.946 33.754 31.823 -0.025 0.000 0.995 9 V HN 0.580 nan 8.190 nan 0.000 0.424 10 I N 3.440 124.067 120.570 0.094 0.000 2.562 10 I HA 0.538 4.712 4.170 0.006 0.000 0.301 10 I C -1.166 175.268 176.117 0.528 0.000 1.003 10 I CA -0.193 61.253 61.300 0.244 0.000 1.127 10 I CB 2.025 40.156 38.000 0.219 0.000 1.304 10 I HN 0.520 nan 8.210 nan 0.000 0.446 11 W N 6.928 128.350 121.300 0.204 0.000 2.683 11 W HA 0.709 5.371 4.660 0.004 0.000 0.329 11 W C -0.703 175.981 176.519 0.276 0.000 1.037 11 W CA -0.883 56.559 57.345 0.163 0.000 1.232 11 W CB 1.536 31.059 29.460 0.106 0.000 1.390 11 W HN 0.149 nan 8.180 nan 0.000 0.465 12 I N 2.045 122.794 120.570 0.299 0.000 3.095 12 I HA 0.361 4.535 4.170 0.006 0.000 0.310 12 I C -0.249 175.949 176.117 0.134 0.000 1.196 12 I CA -0.796 60.632 61.300 0.212 0.000 0.985 12 I CB 1.817 39.801 38.000 -0.027 0.000 1.250 12 I HN 0.320 nan 8.210 nan 0.000 0.446 13 N N 2.465 121.221 118.700 0.094 0.000 2.497 13 N HA 0.116 4.860 4.740 0.006 0.000 0.268 13 N C 0.891 176.409 175.510 0.013 0.000 1.171 13 N CA 0.592 53.664 53.050 0.036 0.000 0.948 13 N CB 1.187 39.587 38.487 -0.146 0.000 1.069 13 N HN 0.876 nan 8.380 nan 0.000 0.460 14 G N 1.606 110.422 108.800 0.026 0.000 2.653 14 G HA2 -0.225 3.739 3.960 0.006 0.000 0.212 14 G HA3 -0.225 3.739 3.960 0.006 0.000 0.212 14 G C 0.802 175.729 174.900 0.044 0.000 1.138 14 G CA 0.521 45.622 45.100 0.003 0.000 0.782 14 G HN 0.808 nan 8.290 nan 0.000 0.535 15 D N -0.830 119.518 120.400 -0.087 0.000 2.369 15 D HA 0.170 4.814 4.640 0.006 0.000 0.211 15 D C 0.819 177.022 176.300 -0.161 0.000 1.077 15 D CA 0.026 53.932 54.000 -0.157 0.000 0.842 15 D CB 0.306 40.893 40.800 -0.355 0.000 0.947 15 D HN 0.082 nan 8.370 nan 0.000 0.509 16 K N -0.748 119.571 120.400 -0.135 0.000 2.303 16 K HA 0.641 4.965 4.320 0.006 0.000 0.233 16 K C 0.571 177.092 176.600 -0.132 0.000 1.046 16 K CA -0.703 55.508 56.287 -0.127 0.000 0.895 16 K CB 1.365 33.761 32.500 -0.173 0.000 1.220 16 K HN -0.059 nan 8.250 nan 0.000 0.470 17 G N 1.583 110.310 108.800 -0.121 0.000 2.924 17 G HA2 0.016 3.980 3.960 0.006 0.000 0.273 17 G HA3 0.016 3.980 3.960 0.006 0.000 0.273 17 G C 0.383 175.196 174.900 -0.144 0.000 0.734 17 G CA 0.166 45.165 45.100 -0.169 0.000 2.065 17 G HN 0.649 nan 8.290 nan 0.000 0.580 18 Y N 0.086 120.308 120.300 -0.129 0.000 2.184 18 Y HA -0.026 4.527 4.550 0.006 0.000 0.290 18 Y C 2.177 178.044 175.900 -0.055 0.000 1.129 18 Y CA 1.139 59.170 58.100 -0.115 0.000 1.144 18 Y CB -0.536 37.842 38.460 -0.137 0.000 0.995 18 Y HN 0.361 nan 8.280 nan 0.000 0.513 19 N N 0.514 119.187 118.700 -0.045 0.000 2.289 19 N HA -0.091 4.652 4.740 0.006 0.000 0.184 19 N C 2.026 177.544 175.510 0.013 0.000 1.016 19 N CA 0.822 53.896 53.050 0.041 0.000 0.872 19 N CB -0.355 38.096 38.487 -0.060 0.000 0.973 19 N HN 0.617 nan 8.380 nan 0.000 0.433 20 G N 0.758 109.534 108.800 -0.040 0.000 2.421 20 G HA2 -0.157 3.806 3.960 0.006 0.000 0.217 20 G HA3 -0.157 3.806 3.960 0.006 0.000 0.217 20 G C 1.403 176.321 174.900 0.029 0.000 1.143 20 G CA 0.161 45.255 45.100 -0.010 0.000 0.784 20 G HN 0.203 nan 8.290 nan 0.000 0.541 21 L N 0.773 122.016 121.223 0.033 0.000 2.341 21 L HA 0.415 4.759 4.340 0.006 0.000 0.214 21 L C 2.840 179.792 176.870 0.137 0.000 1.115 21 L CA 1.533 56.417 54.840 0.073 0.000 0.820 21 L CB -0.154 41.905 42.059 -0.001 0.000 0.944 21 L HN 0.162 nan 8.230 nan 0.000 0.452 22 A N -0.642 122.250 122.820 0.121 0.000 1.969 22 A HA -0.178 4.146 4.320 0.006 0.000 0.218 22 A C 2.151 179.815 177.584 0.133 0.000 1.169 22 A CA 1.665 53.780 52.037 0.130 0.000 0.635 22 A CB -0.420 18.659 19.000 0.132 0.000 0.810 22 A HN 0.578 nan 8.150 nan 0.000 0.445 23 E N -0.776 119.493 120.200 0.116 0.000 2.015 23 E HA -0.118 4.235 4.350 0.006 0.000 0.191 23 E C 1.950 178.644 176.600 0.157 0.000 0.991 23 E CA 1.215 57.682 56.400 0.112 0.000 0.802 23 E CB -0.296 29.449 29.700 0.074 0.000 0.759 23 E HN 0.359 nan 8.360 nan 0.000 0.447 24 V N 0.709 120.724 119.914 0.168 0.000 2.867 24 V HA -0.115 4.009 4.120 0.006 0.000 0.260 24 V C 1.774 178.121 176.094 0.421 0.000 1.099 24 V CA 2.086 64.522 62.300 0.227 0.000 1.122 24 V CB -0.496 31.412 31.823 0.141 0.000 0.708 24 V HN 0.387 nan 8.190 nan 0.000 0.490 25 G N -0.739 108.281 108.800 0.365 0.000 2.534 25 G HA2 -0.152 3.812 3.960 0.006 0.000 0.217 25 G HA3 -0.152 3.812 3.960 0.006 0.000 0.217 25 G C 1.518 176.601 174.900 0.305 0.000 1.128 25 G CA 0.615 45.922 45.100 0.346 0.000 0.784 25 G HN 0.497 nan 8.290 nan 0.000 0.542 26 K N 0.375 120.928 120.400 0.256 0.000 2.128 26 K HA 0.225 4.548 4.320 0.006 0.000 0.202 26 K C 2.247 178.996 176.600 0.248 0.000 1.050 26 K CA 0.460 56.870 56.287 0.205 0.000 0.966 26 K CB -0.163 32.423 32.500 0.143 0.000 0.759 26 K HN 0.144 nan 8.250 nan 0.000 0.454 27 K N -0.431 120.146 120.400 0.295 0.000 2.113 27 K HA -0.186 4.138 4.320 0.006 0.000 0.208 27 K C 1.925 178.841 176.600 0.526 0.000 1.047 27 K CA 1.505 57.998 56.287 0.344 0.000 0.928 27 K CB -0.208 32.477 32.500 0.309 0.000 0.716 27 K HN 0.069 nan 8.250 nan 0.000 0.446 28 F N 1.925 122.095 119.950 0.367 0.000 2.113 28 F HA -0.138 4.393 4.527 0.007 0.000 0.297 28 F C 2.267 178.088 175.800 0.035 0.000 1.103 28 F CA 1.383 59.416 58.000 0.054 0.000 1.248 28 F CB -0.160 38.931 39.000 0.151 0.000 0.999 28 F HN 0.089 nan 8.300 nan 0.000 0.475 29 E N 0.417 120.741 120.200 0.207 0.000 2.012 29 E HA -0.210 4.143 4.350 0.006 0.000 0.211 29 E C 0.468 177.061 176.600 -0.012 0.000 1.029 29 E CA 1.237 57.681 56.400 0.073 0.000 0.867 29 E CB -0.214 29.555 29.700 0.115 0.000 0.790 29 E HN 0.062 nan 8.360 nan 0.000 0.482 30 K N 1.637 122.062 120.400 0.042 0.000 2.142 30 K HA 0.073 4.397 4.320 0.006 0.000 0.250 30 K C -0.453 176.169 176.600 0.037 0.000 1.148 30 K CA 0.274 56.576 56.287 0.025 0.000 1.040 30 K CB 0.497 33.021 32.500 0.040 0.000 1.569 30 K HN 0.199 nan 8.250 nan 0.000 0.361 31 D N -0.609 119.785 120.400 -0.011 0.000 4.318 31 D HA -0.063 4.580 4.640 0.006 0.000 0.187 31 D C 0.257 176.499 176.300 -0.098 0.000 0.460 31 D CA 0.374 54.388 54.000 0.023 0.000 0.635 31 D CB -0.039 40.865 40.800 0.174 0.000 1.653 31 D HN 0.318 nan 8.370 nan 0.000 0.093 32 T N -2.088 112.334 114.554 -0.220 0.000 3.266 32 T HA 0.375 4.729 4.350 0.006 0.000 0.264 32 T C 1.214 175.754 174.700 -0.266 0.000 0.839 32 T CA 0.900 62.776 62.100 -0.373 0.000 0.828 32 T CB 0.262 68.562 68.868 -0.948 0.000 1.255 32 T HN 0.363 nan 8.240 nan 0.000 0.652 33 G N 1.882 110.573 108.800 -0.182 0.000 2.304 33 G HA2 -0.238 3.725 3.960 0.006 0.000 0.252 33 G HA3 -0.238 3.725 3.960 0.006 0.000 0.252 33 G C 0.170 175.028 174.900 -0.070 0.000 1.014 33 G CA 0.256 45.299 45.100 -0.095 0.000 0.619 33 G HN 0.593 nan 8.290 nan 0.000 0.525 34 I N 2.139 122.637 120.570 -0.119 0.000 2.505 34 I HA 0.173 4.347 4.170 0.006 0.000 0.287 34 I C 0.973 177.164 176.117 0.122 0.000 1.104 34 I CA 0.029 61.341 61.300 0.019 0.000 1.387 34 I CB 0.936 39.013 38.000 0.128 0.000 1.404 34 I HN 0.241 nan 8.210 nan 0.000 0.528 35 K N 6.674 127.122 120.400 0.081 0.000 2.382 35 K HA 0.232 4.556 4.320 0.006 0.000 0.286 35 K C -0.911 175.727 176.600 0.064 0.000 1.062 35 K CA -0.209 56.122 56.287 0.074 0.000 1.000 35 K CB 0.606 33.130 32.500 0.041 0.000 0.954 35 K HN 0.389 nan 8.250 nan 0.000 0.470 36 V N 4.550 124.501 119.914 0.061 0.000 2.532 36 V HA 0.377 4.501 4.120 0.006 0.000 0.295 36 V C -0.652 175.430 176.094 -0.021 0.000 1.041 36 V CA -0.356 61.914 62.300 -0.051 0.000 0.926 36 V CB 2.040 33.760 31.823 -0.172 0.000 0.992 36 V HN 1.008 nan 8.190 nan 0.000 0.457 37 T N 3.824 118.358 114.554 -0.033 0.000 2.937 37 T HA 0.546 4.899 4.350 0.006 0.000 0.297 37 T C -0.744 173.987 174.700 0.052 0.000 0.991 37 T CA -0.524 61.588 62.100 0.021 0.000 0.990 37 T CB 1.451 70.340 68.868 0.035 0.000 0.991 37 T HN 0.312 nan 8.240 nan 0.000 0.440 38 V N 2.901 122.855 119.914 0.067 0.000 2.481 38 V HA 0.543 4.667 4.120 0.006 0.000 0.286 38 V C 0.166 176.296 176.094 0.061 0.000 1.042 38 V CA -0.654 61.704 62.300 0.097 0.000 0.928 38 V CB 1.404 33.285 31.823 0.097 0.000 0.986 38 V HN 0.874 nan 8.190 nan 0.000 0.462 39 E N 1.989 122.220 120.200 0.052 0.000 2.343 39 E HA 0.593 4.946 4.350 0.006 0.000 0.270 39 E C -1.412 174.987 176.600 -0.335 0.000 0.895 39 E CA -0.825 55.445 56.400 -0.217 0.000 0.767 39 E CB 2.333 31.855 29.700 -0.297 0.000 1.248 39 E HN 1.038 nan 8.360 nan 0.000 0.440 40 H N -0.134 118.633 119.070 -0.503 0.000 2.607 40 H HA 0.418 4.977 4.556 0.006 0.000 0.248 40 H C -2.825 172.247 175.328 -0.426 0.000 1.355 40 H CA -2.043 53.733 56.048 -0.453 0.000 1.524 40 H CB 0.091 29.555 29.762 -0.498 0.000 1.563 40 H HN 0.153 nan 8.280 nan 0.000 0.509 41 P HA 0.234 nan 4.420 nan 0.000 0.281 41 P C -0.416 176.743 177.300 -0.234 0.000 1.264 41 P CA -0.620 62.214 63.100 -0.442 0.000 0.824 41 P CB 1.352 32.679 31.700 -0.622 0.000 1.092 42 D N 0.738 121.037 120.400 -0.170 0.000 2.304 42 D HA 0.085 4.729 4.640 0.006 0.000 0.247 42 D C 0.089 176.335 176.300 -0.089 0.000 1.089 42 D CA -0.169 53.775 54.000 -0.092 0.000 0.910 42 D CB 0.464 41.222 40.800 -0.070 0.000 1.199 42 D HN 0.389 nan 8.370 nan 0.000 0.426 43 K N 0.381 120.744 120.400 -0.061 0.000 3.150 43 K HA -0.222 4.101 4.320 0.006 0.000 0.267 43 K C 0.923 177.453 176.600 -0.117 0.000 1.028 43 K CA -0.178 56.059 56.287 -0.084 0.000 0.753 43 K CB -1.120 31.341 32.500 -0.064 0.000 1.288 43 K HN 0.293 nan 8.250 nan 0.000 0.473 44 L N 2.164 123.316 121.223 -0.119 0.000 1.970 44 L HA -0.228 4.116 4.340 0.006 0.000 0.212 44 L C 2.649 179.419 176.870 -0.167 0.000 1.071 44 L CA 2.560 57.347 54.840 -0.089 0.000 0.751 44 L CB -0.462 41.627 42.059 0.050 0.000 0.889 44 L HN 0.474 nan 8.230 nan 0.000 0.432 45 E N -0.428 119.418 120.200 -0.590 0.000 2.273 45 E HA -0.289 4.065 4.350 0.006 0.000 0.198 45 E C 1.700 178.181 176.600 -0.198 0.000 1.002 45 E CA 2.013 58.008 56.400 -0.675 0.000 0.828 45 E CB -0.426 28.426 29.700 -1.413 0.000 0.747 45 E HN 0.785 nan 8.360 nan 0.000 0.491 46 E N 0.425 120.532 120.200 -0.156 0.000 2.166 46 E HA 0.029 4.383 4.350 0.006 0.000 0.192 46 E C 2.027 178.629 176.600 0.003 0.000 0.967 46 E CA 0.270 56.636 56.400 -0.055 0.000 0.840 46 E CB 0.195 29.853 29.700 -0.070 0.000 0.795 46 E HN 0.107 nan 8.360 nan 0.000 0.470 47 K N 0.587 121.001 120.400 0.023 0.000 1.985 47 K HA -0.165 4.159 4.320 0.006 0.000 0.210 47 K C 1.883 178.561 176.600 0.131 0.000 1.047 47 K CA 1.414 57.752 56.287 0.084 0.000 0.932 47 K CB -0.281 32.286 32.500 0.113 0.000 0.716 47 K HN 0.019 nan 8.250 nan 0.000 0.439 48 F N 2.647 122.638 119.950 0.069 0.000 2.045 48 F HA -0.229 4.301 4.527 0.005 0.000 0.297 48 F C -1.257 174.407 175.800 -0.227 0.000 1.114 48 F CA 1.723 59.661 58.000 -0.104 0.000 1.207 48 F CB -1.188 37.643 39.000 -0.283 0.000 0.964 48 F HN 0.090 nan 8.300 nan 0.000 0.486 49 P HA -0.224 nan 4.420 nan 0.000 0.218 49 P C 1.020 178.142 177.300 -0.297 0.000 1.146 49 P CA 2.090 65.007 63.100 -0.304 0.000 0.813 49 P CB -0.292 31.509 31.700 0.167 0.000 0.778 50 Q N -0.329 119.346 119.800 -0.207 0.000 2.089 50 Q HA -0.039 4.305 4.340 0.006 0.000 0.195 50 Q C 2.346 178.227 176.000 -0.198 0.000 0.963 50 Q CA 1.546 57.256 55.803 -0.155 0.000 0.834 50 Q CB -0.622 28.067 28.738 -0.082 0.000 0.906 50 Q HN 0.226 nan 8.270 nan 0.000 0.452 51 V N -1.293 118.486 119.914 -0.226 0.000 2.591 51 V HA 0.020 4.144 4.120 0.006 0.000 0.249 51 V C 2.239 178.116 176.094 -0.362 0.000 1.053 51 V CA 1.347 63.510 62.300 -0.228 0.000 1.068 51 V CB -1.135 30.596 31.823 -0.154 0.000 0.689 51 V HN 0.234 nan 8.190 nan 0.000 0.462 52 A N 0.839 123.290 122.820 -0.616 0.000 1.969 52 A HA 0.131 4.455 4.320 0.006 0.000 0.218 52 A C 2.418 179.738 177.584 -0.440 0.000 1.169 52 A CA 1.878 53.482 52.037 -0.721 0.000 0.635 52 A CB -0.837 17.267 19.000 -1.494 0.000 0.810 52 A HN 0.825 nan 8.150 nan 0.000 0.445 53 A N -0.183 122.420 122.820 -0.361 0.000 1.972 53 A HA -0.062 4.261 4.320 0.006 0.000 0.219 53 A C 2.168 179.651 177.584 -0.167 0.000 1.169 53 A CA 2.116 54.020 52.037 -0.222 0.000 0.635 53 A CB -1.038 17.858 19.000 -0.173 0.000 0.810 53 A HN 0.731 nan 8.150 nan 0.000 0.446 54 T N -4.615 109.837 114.554 -0.171 0.000 3.144 54 T HA 0.428 4.782 4.350 0.006 0.000 0.249 54 T C 1.298 175.922 174.700 -0.127 0.000 1.089 54 T CA 0.970 62.994 62.100 -0.127 0.000 0.989 54 T CB 0.213 69.015 68.868 -0.109 0.000 0.992 54 T HN 1.605 nan 8.240 nan 0.000 0.540 55 G N 0.999 109.703 108.800 -0.160 0.000 2.175 55 G HA2 -0.218 3.746 3.960 0.006 0.000 0.244 55 G HA3 -0.218 3.746 3.960 0.006 0.000 0.244 55 G C -0.166 174.638 174.900 -0.159 0.000 0.982 55 G CA 0.114 45.128 45.100 -0.144 0.000 0.641 55 G HN 0.590 nan 8.290 nan 0.000 0.527 56 D N -0.112 120.177 120.400 -0.186 0.000 2.446 56 D HA 0.595 5.238 4.640 0.006 0.000 0.288 56 D C 1.292 177.418 176.300 -0.290 0.000 1.195 56 D CA 1.092 54.978 54.000 -0.190 0.000 1.095 56 D CB -0.291 40.421 40.800 -0.147 0.000 1.153 56 D HN 1.381 nan 8.370 nan 0.000 0.568 57 G N -0.339 108.259 108.800 -0.337 0.000 2.782 57 G HA2 -0.093 3.870 3.960 0.006 0.000 0.228 57 G HA3 -0.093 3.870 3.960 0.006 0.000 0.228 57 G C -2.589 171.931 174.900 -0.633 0.000 1.372 57 G CA -0.616 44.109 45.100 -0.624 0.000 0.862 57 G HN 0.459 nan 8.290 nan 0.000 0.547 58 P HA 0.381 nan 4.420 nan 0.000 0.276 58 P C -0.060 177.058 177.300 -0.303 0.000 1.244 58 P CA -0.047 62.659 63.100 -0.657 0.000 0.801 58 P CB 0.889 32.005 31.700 -0.973 0.000 1.006 59 D N 0.167 120.450 120.400 -0.194 0.000 2.194 59 D HA 0.066 4.710 4.640 0.006 0.000 0.204 59 D C 0.425 176.674 176.300 -0.084 0.000 0.964 59 D CA 1.264 55.195 54.000 -0.115 0.000 0.846 59 D CB -0.149 40.593 40.800 -0.097 0.000 0.962 59 D HN 0.340 nan 8.370 nan 0.000 0.490 60 I N 0.435 120.954 120.570 -0.086 0.000 2.509 60 I HA 0.330 4.504 4.170 0.006 0.000 0.293 60 I C -1.095 174.983 176.117 -0.065 0.000 1.020 60 I CA -1.115 60.146 61.300 -0.066 0.000 1.088 60 I CB 2.537 40.542 38.000 0.008 0.000 1.267 60 I HN -0.204 nan 8.210 nan 0.000 0.430 61 I N 5.792 126.248 120.570 -0.191 0.000 2.509 61 I HA 0.520 4.694 4.170 0.006 0.000 0.293 61 I C -1.561 174.470 176.117 -0.143 0.000 1.020 61 I CA -0.487 60.695 61.300 -0.196 0.000 1.088 61 I CB 1.341 38.875 38.000 -0.777 0.000 1.267 61 I HN 0.248 nan 8.210 nan 0.000 0.430 62 F N 7.375 127.431 119.950 0.177 0.000 2.449 62 F HA 0.599 5.130 4.527 0.006 0.000 0.342 62 F C -0.592 175.417 175.800 0.349 0.000 1.127 62 F CA -0.137 58.016 58.000 0.255 0.000 0.975 62 F CB 1.233 40.340 39.000 0.179 0.000 1.146 62 F HN 0.421 nan 8.300 nan 0.000 0.444 63 W N 2.101 123.601 121.300 0.333 0.000 2.986 63 W HA 0.598 5.263 4.660 0.009 0.000 0.345 63 W C -1.487 175.259 176.519 0.379 0.000 1.191 63 W CA -1.222 56.264 57.345 0.235 0.000 1.170 63 W CB 1.336 30.840 29.460 0.074 0.000 1.438 63 W HN 0.603 nan 8.180 nan 0.000 0.567 64 A N 1.295 124.019 122.820 -0.160 0.000 2.445 64 A HA 0.108 4.431 4.320 0.006 0.000 0.242 64 A C 1.075 178.952 177.584 0.489 0.000 1.075 64 A CA 1.057 53.155 52.037 0.103 0.000 0.777 64 A CB -0.139 18.784 19.000 -0.129 0.000 1.013 64 A HN 0.858 nan 8.150 nan 0.000 0.493 65 H N 0.866 120.035 119.070 0.165 0.000 2.426 65 H HA -0.212 4.349 4.556 0.008 0.000 0.298 65 H C 1.319 176.803 175.328 0.260 0.000 1.107 65 H CA 1.530 57.651 56.048 0.123 0.000 1.298 65 H CB -0.139 29.592 29.762 -0.052 0.000 1.377 65 H HN 0.758 nan 8.280 nan 0.000 0.519 66 D N 2.161 122.259 120.400 -0.505 0.000 2.172 66 D HA -0.301 4.343 4.640 0.006 0.000 0.196 66 D C 1.891 178.134 176.300 -0.096 0.000 0.999 66 D CA 1.987 55.764 54.000 -0.372 0.000 0.856 66 D CB -0.472 40.188 40.800 -0.232 0.000 0.934 66 D HN 0.799 nan 8.370 nan 0.000 0.453 67 R N -1.236 119.277 120.500 0.022 0.000 2.388 67 R HA 0.192 4.535 4.340 0.006 0.000 0.247 67 R C 1.241 177.251 176.300 -0.483 0.000 0.931 67 R CA -0.341 55.614 56.100 -0.241 0.000 1.082 67 R CB -0.519 29.569 30.300 -0.354 0.000 1.135 67 R HN 0.015 nan 8.270 nan 0.000 0.525 68 F N 1.088 120.908 119.950 -0.215 0.000 2.234 68 F HA 0.222 4.753 4.527 0.007 0.000 0.296 68 F C 2.566 178.210 175.800 -0.260 0.000 1.089 68 F CA 1.591 59.535 58.000 -0.092 0.000 1.343 68 F CB -0.422 38.598 39.000 0.034 0.000 1.040 68 F HN 0.232 nan 8.300 nan 0.000 0.498 69 G N -0.123 108.552 108.800 -0.209 0.000 2.469 69 G HA2 -0.242 3.722 3.960 0.006 0.000 0.220 69 G HA3 -0.242 3.722 3.960 0.006 0.000 0.220 69 G C 2.033 176.517 174.900 -0.694 0.000 1.136 69 G CA 1.012 45.675 45.100 -0.729 0.000 0.759 69 G HN 0.509 nan 8.290 nan 0.000 0.562 70 G N -0.290 108.241 108.800 -0.449 0.000 2.402 70 G HA2 -0.131 3.833 3.960 0.006 0.000 0.216 70 G HA3 -0.131 3.833 3.960 0.006 0.000 0.216 70 G C 1.595 176.351 174.900 -0.239 0.000 1.162 70 G CA 0.847 45.733 45.100 -0.356 0.000 0.777 70 G HN 0.396 nan 8.290 nan 0.000 0.539 71 Y N 1.293 121.502 120.300 -0.151 0.000 2.293 71 Y HA 0.115 4.669 4.550 0.007 0.000 0.291 71 Y C 3.000 178.870 175.900 -0.052 0.000 1.137 71 Y CA 0.140 58.203 58.100 -0.063 0.000 1.202 71 Y CB -0.674 37.754 38.460 -0.054 0.000 0.990 71 Y HN 0.272 nan 8.280 nan 0.000 0.537 72 A N -0.496 122.330 122.820 0.010 0.000 1.930 72 A HA -0.170 4.153 4.320 0.006 0.000 0.215 72 A C 2.251 179.854 177.584 0.030 0.000 1.176 72 A CA 1.309 53.352 52.037 0.011 0.000 0.632 72 A CB -0.609 18.341 19.000 -0.083 0.000 0.819 72 A HN 0.451 nan 8.150 nan 0.000 0.445 73 Q N 0.169 119.913 119.800 -0.094 0.000 2.084 73 Q HA -0.127 4.216 4.340 0.006 0.000 0.202 73 Q C 1.734 177.755 176.000 0.035 0.000 0.978 73 Q CA 1.800 57.623 55.803 0.033 0.000 0.844 73 Q CB -0.114 28.610 28.738 -0.022 0.000 0.898 73 Q HN 0.591 nan 8.270 nan 0.000 0.426 74 S N -0.399 115.309 115.700 0.012 0.000 2.603 74 S HA 0.098 4.572 4.470 0.006 0.000 0.229 74 S C 0.809 175.425 174.600 0.025 0.000 0.972 74 S CA 0.546 58.757 58.200 0.018 0.000 0.935 74 S CB 0.048 63.262 63.200 0.024 0.000 0.769 74 S HN 0.656 nan 8.310 nan 0.000 0.536 75 G N 1.417 110.247 108.800 0.049 0.000 2.370 75 G HA2 -0.225 3.739 3.960 0.006 0.000 0.295 75 G HA3 -0.225 3.739 3.960 0.006 0.000 0.295 75 G C 0.240 175.158 174.900 0.030 0.000 1.045 75 G CA 0.163 45.292 45.100 0.049 0.000 1.199 75 G HN 0.524 nan 8.290 nan 0.000 0.513 76 L N -1.197 120.063 121.223 0.063 0.000 2.672 76 L HA 0.371 4.714 4.340 0.006 0.000 0.236 76 L C 1.140 178.062 176.870 0.086 0.000 1.092 76 L CA 0.223 55.083 54.840 0.032 0.000 0.887 76 L CB 0.045 42.123 42.059 0.032 0.000 1.168 76 L HN 0.423 nan 8.230 nan 0.000 0.502 77 L N -2.002 119.291 121.223 0.117 0.000 2.279 77 L HA 0.909 5.252 4.340 0.006 0.000 0.262 77 L C -0.271 176.643 176.870 0.073 0.000 1.019 77 L CA -0.836 54.068 54.840 0.108 0.000 0.823 77 L CB 1.223 43.369 42.059 0.146 0.000 1.358 77 L HN -0.246 nan 8.230 nan 0.000 0.432 78 A N -0.038 122.812 122.820 0.050 0.000 2.312 78 A HA 0.535 4.859 4.320 0.006 0.000 0.328 78 A C -0.343 177.254 177.584 0.021 0.000 1.158 78 A CA -0.453 51.602 52.037 0.030 0.000 0.821 78 A CB 0.872 19.880 19.000 0.013 0.000 1.170 78 A HN 0.826 nan 8.150 nan 0.000 0.490 79 E N 2.132 122.342 120.200 0.016 0.000 2.376 79 E HA 0.306 4.660 4.350 0.006 0.000 0.266 79 E C 0.021 176.592 176.600 -0.049 0.000 1.009 79 E CA -0.396 56.001 56.400 -0.005 0.000 0.902 79 E CB 0.244 29.945 29.700 0.001 0.000 0.972 79 E HN 0.566 nan 8.360 nan 0.000 0.439 80 I N 1.594 122.096 120.570 -0.114 0.000 2.764 80 I HA 0.317 4.491 4.170 0.006 0.000 0.294 80 I C -0.129 175.907 176.117 -0.135 0.000 1.045 80 I CA -0.683 60.506 61.300 -0.185 0.000 1.340 80 I CB 1.484 39.183 38.000 -0.502 0.000 1.436 80 I HN 0.503 nan 8.210 nan 0.000 0.567 81 T N 1.032 115.535 114.554 -0.085 0.000 3.466 81 T HA 0.448 4.802 4.350 0.006 0.000 0.297 81 T C -2.627 172.053 174.700 -0.033 0.000 1.640 81 T CA -1.454 60.612 62.100 -0.056 0.000 1.631 81 T CB -0.154 68.698 68.868 -0.027 0.000 0.928 81 T HN 0.465 nan 8.240 nan 0.000 0.688 82 P HA 0.260 nan 4.420 nan 0.000 0.281 82 P C -0.306 176.987 177.300 -0.011 0.000 1.286 82 P CA -0.297 62.803 63.100 0.001 0.000 0.772 82 P CB 0.470 32.223 31.700 0.089 0.000 0.862 83 D N 4.374 124.794 120.400 0.034 0.000 2.487 83 D HA -0.058 4.585 4.640 0.006 0.000 0.243 83 D C 1.331 177.670 176.300 0.066 0.000 1.154 83 D CA -0.029 53.998 54.000 0.046 0.000 0.876 83 D CB 0.706 41.548 40.800 0.069 0.000 1.161 83 D HN 0.216 nan 8.370 nan 0.000 0.478 84 K N 1.838 122.245 120.400 0.010 0.000 2.277 84 K HA -0.256 4.067 4.320 0.006 0.000 0.206 84 K C 1.625 178.246 176.600 0.035 0.000 1.044 84 K CA 1.458 57.741 56.287 -0.006 0.000 0.932 84 K CB -0.329 32.164 32.500 -0.012 0.000 0.726 84 K HN 0.607 nan 8.250 nan 0.000 0.473 85 A N 0.223 123.089 122.820 0.077 0.000 1.843 85 A HA -0.098 4.226 4.320 0.006 0.000 0.213 85 A C 2.071 179.735 177.584 0.134 0.000 1.202 85 A CA 0.955 53.044 52.037 0.087 0.000 0.607 85 A CB -0.766 18.285 19.000 0.086 0.000 0.847 85 A HN 0.280 nan 8.150 nan 0.000 0.445 86 F N 1.377 121.357 119.950 0.051 0.000 2.154 86 F HA -0.255 4.275 4.527 0.006 0.000 0.301 86 F C 2.401 178.320 175.800 0.198 0.000 1.087 86 F CA 2.214 60.277 58.000 0.105 0.000 1.274 86 F CB -0.224 38.847 39.000 0.120 0.000 1.009 86 F HN 0.341 nan 8.300 nan 0.000 0.485 87 Q N -0.552 119.450 119.800 0.337 0.000 2.364 87 Q HA -0.196 4.148 4.340 0.006 0.000 0.209 87 Q C 0.595 176.785 176.000 0.316 0.000 0.977 87 Q CA 1.585 57.528 55.803 0.234 0.000 0.885 87 Q CB -0.419 28.135 28.738 -0.306 0.000 0.941 87 Q HN 0.537 nan 8.270 nan 0.000 0.464 88 D N -0.353 120.121 120.400 0.123 0.000 2.368 88 D HA 0.059 4.702 4.640 0.006 0.000 0.218 88 D C 0.928 177.202 176.300 -0.044 0.000 1.112 88 D CA 0.157 54.195 54.000 0.064 0.000 0.834 88 D CB 0.383 41.202 40.800 0.032 0.000 0.953 88 D HN 0.037 nan 8.370 nan 0.000 0.505 89 K N -0.322 119.996 120.400 -0.137 0.000 2.308 89 K HA 0.165 4.489 4.320 0.006 0.000 0.197 89 K C -0.004 176.405 176.600 -0.319 0.000 1.049 89 K CA 0.195 56.307 56.287 -0.291 0.000 0.991 89 K CB 0.734 32.905 32.500 -0.548 0.000 0.836 89 K HN 0.034 nan 8.250 nan 0.000 0.500 90 L N 0.498 121.592 121.223 -0.215 0.000 2.334 90 L HA 0.278 4.621 4.340 0.006 0.000 0.272 90 L C -0.564 176.193 176.870 -0.188 0.000 1.020 90 L CA -0.779 53.883 54.840 -0.298 0.000 0.812 90 L CB 0.701 42.478 42.059 -0.470 0.000 1.264 90 L HN -0.050 nan 8.230 nan 0.000 0.439 91 Y N 3.939 124.164 120.300 -0.125 0.000 2.544 91 Y HA 0.060 4.613 4.550 0.006 0.000 0.330 91 Y C -1.175 174.736 175.900 0.020 0.000 1.136 91 Y CA -1.307 56.798 58.100 0.010 0.000 1.417 91 Y CB -0.052 38.452 38.460 0.073 0.000 1.229 91 Y HN 0.523 nan 8.280 nan 0.000 0.532 92 P HA -0.286 nan 4.420 nan 0.000 0.216 92 P C 1.550 179.050 177.300 0.334 0.000 1.153 92 P CA 1.798 65.150 63.100 0.421 0.000 0.858 92 P CB -0.238 31.663 31.700 0.334 0.000 0.789 93 F N 1.186 121.245 119.950 0.182 0.000 2.333 93 F HA -0.081 4.449 4.527 0.005 0.000 0.300 93 F C 1.738 177.575 175.800 0.062 0.000 1.083 93 F CA 1.740 59.805 58.000 0.108 0.000 1.395 93 F CB -2.054 36.979 39.000 0.055 0.000 1.056 93 F HN -0.075 nan 8.300 nan 0.000 0.529 94 T N -4.650 109.442 114.554 -0.770 0.000 3.081 94 T HA -0.033 4.320 4.350 0.006 0.000 0.255 94 T C 1.490 175.983 174.700 -0.345 0.000 1.113 94 T CA 0.332 61.989 62.100 -0.739 0.000 1.082 94 T CB -0.987 67.366 68.868 -0.859 0.000 0.939 94 T HN 0.584 nan 8.240 nan 0.000 0.506 95 W N 1.920 123.143 121.300 -0.129 0.000 2.453 95 W HA 0.083 4.746 4.660 0.005 0.000 0.289 95 W C 1.834 178.342 176.519 -0.018 0.000 1.215 95 W CA 0.100 57.422 57.345 -0.038 0.000 1.297 95 W CB 0.230 29.702 29.460 0.019 0.000 1.113 95 W HN 0.185 nan 8.180 nan 0.000 0.551 96 D N 0.327 120.876 120.400 0.249 0.000 2.097 96 D HA -0.180 4.464 4.640 0.006 0.000 0.195 96 D C 2.194 178.584 176.300 0.151 0.000 0.989 96 D CA 1.742 55.856 54.000 0.190 0.000 0.827 96 D CB -1.157 39.752 40.800 0.182 0.000 0.966 96 D HN 0.088 nan 8.370 nan 0.000 0.456 97 A N 0.702 123.557 122.820 0.059 0.000 2.093 97 A HA -0.139 4.185 4.320 0.006 0.000 0.222 97 A C 1.978 179.635 177.584 0.122 0.000 1.162 97 A CA 1.765 53.806 52.037 0.006 0.000 0.655 97 A CB -0.450 18.279 19.000 -0.451 0.000 0.805 97 A HN 0.279 nan 8.150 nan 0.000 0.461 98 V N -3.734 116.227 119.914 0.078 0.000 3.085 98 V HA 0.404 4.528 4.120 0.006 0.000 0.345 98 V C 0.311 176.483 176.094 0.130 0.000 1.397 98 V CA -0.249 62.085 62.300 0.057 0.000 1.165 98 V CB -0.539 31.256 31.823 -0.046 0.000 1.153 98 V HN 0.423 nan 8.190 nan 0.000 0.495 99 R N 0.995 121.600 120.500 0.175 0.000 2.288 99 R HA 0.451 4.795 4.340 0.006 0.000 0.326 99 R C -1.891 174.537 176.300 0.214 0.000 0.959 99 R CA -0.593 55.607 56.100 0.166 0.000 0.834 99 R CB 1.460 31.841 30.300 0.136 0.000 1.157 99 R HN 0.517 nan 8.270 nan 0.000 0.470 100 Y N 5.161 125.507 120.300 0.076 0.000 2.393 100 Y HA 0.239 4.791 4.550 0.004 0.000 0.341 100 Y C -0.108 175.826 175.900 0.058 0.000 0.988 100 Y CA -0.672 57.474 58.100 0.077 0.000 1.078 100 Y CB 1.265 39.775 38.460 0.083 0.000 1.203 100 Y HN 0.852 nan 8.280 nan 0.000 0.453 101 N N 3.721 122.019 118.700 -0.670 0.000 2.714 101 N HA -0.185 4.559 4.740 0.006 0.000 0.250 101 N C 0.596 175.971 175.510 -0.225 0.000 1.117 101 N CA 1.686 54.395 53.050 -0.569 0.000 0.719 101 N CB -1.316 36.702 38.487 -0.782 0.000 1.081 101 N HN 1.520 nan 8.380 nan 0.000 0.557 102 G N -1.270 107.462 108.800 -0.113 0.000 2.176 102 G HA2 -0.321 3.643 3.960 0.006 0.000 0.252 102 G HA3 -0.321 3.643 3.960 0.006 0.000 0.252 102 G C -0.230 174.650 174.900 -0.034 0.000 1.024 102 G CA 0.886 45.957 45.100 -0.048 0.000 0.755 102 G HN 0.547 nan 8.290 nan 0.000 0.507 103 K N -0.835 119.556 120.400 -0.015 0.000 2.532 103 K HA 0.524 4.848 4.320 0.006 0.000 0.265 103 K C -0.264 176.361 176.600 0.042 0.000 0.948 103 K CA -1.047 55.242 56.287 0.003 0.000 0.842 103 K CB 1.992 34.494 32.500 0.004 0.000 1.392 103 K HN 0.084 nan 8.250 nan 0.000 0.436 104 L N 3.488 124.715 121.223 0.006 0.000 2.319 104 L HA 0.339 4.683 4.340 0.006 0.000 0.280 104 L C 1.373 178.248 176.870 0.008 0.000 1.099 104 L CA -0.067 54.776 54.840 0.006 0.000 0.828 104 L CB 0.291 42.305 42.059 -0.075 0.000 1.150 104 L HN 0.708 nan 8.230 nan 0.000 0.442 105 I N -0.227 120.365 120.570 0.036 0.000 4.327 105 I HA 0.597 4.771 4.170 0.006 0.000 0.331 105 I C 0.366 176.472 176.117 -0.018 0.000 1.348 105 I CA -0.127 61.205 61.300 0.054 0.000 1.152 105 I CB 0.725 38.830 38.000 0.175 0.000 1.151 105 I HN 0.509 nan 8.210 nan 0.000 0.410 106 A N 0.254 122.985 122.820 -0.150 0.000 2.612 106 A HA 0.673 4.997 4.320 0.006 0.000 0.293 106 A C -2.131 175.305 177.584 -0.247 0.000 1.075 106 A CA -0.340 51.526 52.037 -0.286 0.000 0.680 106 A CB 0.799 19.369 19.000 -0.716 0.000 1.279 106 A HN 0.152 nan 8.150 nan 0.000 0.411 107 Y N 1.894 122.132 120.300 -0.103 0.000 2.383 107 Y HA 0.421 4.975 4.550 0.007 0.000 0.344 107 Y C -1.986 173.787 175.900 -0.212 0.000 0.986 107 Y CA -2.287 55.776 58.100 -0.062 0.000 1.175 107 Y CB 1.029 39.488 38.460 -0.002 0.000 1.152 107 Y HN 0.394 nan 8.280 nan 0.000 0.511 108 P HA 0.051 nan 4.420 nan 0.000 0.271 108 P C 0.144 177.350 177.300 -0.156 0.000 1.216 108 P CA 0.270 63.211 63.100 -0.265 0.000 0.771 108 P CB 1.482 32.896 31.700 -0.476 0.000 0.864 109 I N 0.870 121.400 120.570 -0.067 0.000 3.443 109 I HA 0.335 4.509 4.170 0.006 0.000 0.277 109 I C 1.077 177.197 176.117 0.005 0.000 1.169 109 I CA 0.290 61.604 61.300 0.023 0.000 1.419 109 I CB -0.883 37.215 38.000 0.164 0.000 1.331 109 I HN 0.341 nan 8.210 nan 0.000 0.458 110 A N 0.576 123.391 122.820 -0.008 0.000 2.612 110 A HA 0.654 4.977 4.320 0.006 0.000 0.293 110 A C -1.290 176.292 177.584 -0.003 0.000 1.075 110 A CA -0.385 51.658 52.037 0.010 0.000 0.680 110 A CB 1.477 20.510 19.000 0.055 0.000 1.279 110 A HN -0.162 nan 8.150 nan 0.000 0.411 111 V N 1.756 121.687 119.914 0.029 0.000 2.407 111 V HA 0.444 4.568 4.120 0.006 0.000 0.278 111 V C -0.163 176.001 176.094 0.117 0.000 1.037 111 V CA -0.217 62.125 62.300 0.070 0.000 0.900 111 V CB 0.972 32.882 31.823 0.144 0.000 0.983 111 V HN 0.890 nan 8.190 nan 0.000 0.459 112 E N 3.397 123.692 120.200 0.159 0.000 2.227 112 E HA 0.857 5.211 4.350 0.006 0.000 0.268 112 E C -0.624 176.121 176.600 0.242 0.000 0.907 112 E CA -0.920 55.614 56.400 0.224 0.000 0.786 112 E CB 2.408 32.319 29.700 0.353 0.000 1.191 112 E HN 0.782 nan 8.360 nan 0.000 0.411 113 A N 2.914 125.842 122.820 0.181 0.000 2.485 113 A HA 0.344 4.667 4.320 0.006 0.000 0.285 113 A C -0.685 176.921 177.584 0.037 0.000 1.045 113 A CA -0.731 51.392 52.037 0.144 0.000 0.792 113 A CB 0.515 19.591 19.000 0.127 0.000 1.307 113 A HN 0.585 nan 8.150 nan 0.000 0.406 114 L N 1.495 122.695 121.223 -0.038 0.000 2.516 114 L HA 0.194 4.537 4.340 0.006 0.000 0.288 114 L C 0.931 177.761 176.870 -0.066 0.000 1.246 114 L CA 0.603 55.361 54.840 -0.136 0.000 0.844 114 L CB 0.673 42.571 42.059 -0.268 0.000 1.106 114 L HN 0.768 nan 8.230 nan 0.000 0.509 115 S N 0.886 116.548 115.700 -0.063 0.000 2.768 115 S HA 0.633 5.107 4.470 0.006 0.000 0.299 115 S C -1.352 173.223 174.600 -0.041 0.000 1.165 115 S CA -0.615 57.578 58.200 -0.011 0.000 0.846 115 S CB 1.804 65.051 63.200 0.078 0.000 1.190 115 S HN 0.367 nan 8.310 nan 0.000 0.514 116 L N 2.352 123.564 121.223 -0.019 0.000 2.276 116 L HA 0.633 4.977 4.340 0.006 0.000 0.286 116 L C -1.503 175.406 176.870 0.066 0.000 1.024 116 L CA -0.055 54.769 54.840 -0.026 0.000 0.826 116 L CB 0.020 42.043 42.059 -0.061 0.000 1.211 116 L HN 0.522 nan 8.230 nan 0.000 0.422 117 I N 6.686 127.250 120.570 -0.011 0.000 2.336 117 I HA 0.380 4.554 4.170 0.006 0.000 0.292 117 I C -0.824 175.379 176.117 0.143 0.000 0.991 117 I CA -0.604 60.669 61.300 -0.046 0.000 1.227 117 I CB 0.904 38.686 38.000 -0.364 0.000 1.366 117 I HN 0.616 nan 8.210 nan 0.000 0.466 118 Y N 3.997 124.450 120.300 0.255 0.000 2.545 118 Y HA 0.552 5.105 4.550 0.006 0.000 0.348 118 Y C -0.596 175.548 175.900 0.407 0.000 1.002 118 Y CA -1.784 56.548 58.100 0.386 0.000 1.039 118 Y CB 0.849 39.394 38.460 0.142 0.000 1.271 118 Y HN 0.504 nan 8.280 nan 0.000 0.467 119 N N 2.797 121.605 118.700 0.181 0.000 2.469 119 N HA 0.132 4.876 4.740 0.006 0.000 0.239 119 N C 0.185 175.719 175.510 0.040 0.000 1.053 119 N CA -0.324 52.691 53.050 -0.059 0.000 0.937 119 N CB 0.747 39.041 38.487 -0.322 0.000 1.163 119 N HN 0.835 nan 8.380 nan 0.000 0.509 120 K N 1.631 122.015 120.400 -0.026 0.000 2.293 120 K HA -0.165 4.158 4.320 0.006 0.000 0.204 120 K C 0.077 176.709 176.600 0.054 0.000 1.045 120 K CA 1.097 57.444 56.287 0.100 0.000 0.933 120 K CB 0.217 32.721 32.500 0.006 0.000 0.736 120 K HN 0.496 nan 8.250 nan 0.000 0.463 121 D N 0.306 120.704 120.400 -0.002 0.000 2.355 121 D HA 0.043 4.687 4.640 0.006 0.000 0.218 121 D C 1.346 177.638 176.300 -0.013 0.000 1.004 121 D CA 0.582 54.573 54.000 -0.015 0.000 0.880 121 D CB 0.303 41.081 40.800 -0.035 0.000 0.911 121 D HN 0.151 nan 8.370 nan 0.000 0.528 122 L N -0.953 120.267 121.223 -0.004 0.000 2.878 122 L HA 0.255 4.599 4.340 0.006 0.000 0.253 122 L C -0.205 176.676 176.870 0.020 0.000 1.135 122 L CA 0.045 54.880 54.840 -0.009 0.000 0.943 122 L CB 1.566 43.601 42.059 -0.041 0.000 1.307 122 L HN -0.128 nan 8.230 nan 0.000 0.545 123 L N -0.186 121.076 121.223 0.064 0.000 2.422 123 L HA 0.373 4.716 4.340 0.006 0.000 0.263 123 L C -2.188 174.750 176.870 0.112 0.000 1.372 123 L CA -0.989 53.894 54.840 0.071 0.000 0.857 123 L CB 0.975 43.085 42.059 0.084 0.000 1.024 123 L HN -0.259 nan 8.230 nan 0.000 0.507 124 P HA -0.123 nan 4.420 nan 0.000 0.216 124 P C -0.211 177.099 177.300 0.016 0.000 1.153 124 P CA 1.230 64.374 63.100 0.072 0.000 0.858 124 P CB 0.127 31.841 31.700 0.024 0.000 0.789 125 N N -0.874 117.788 118.700 -0.063 0.000 2.479 125 N HA 0.287 5.031 4.740 0.006 0.000 0.261 125 N C -2.726 172.645 175.510 -0.232 0.000 0.979 125 N CA -2.221 50.740 53.050 -0.148 0.000 0.930 125 N CB 1.117 39.546 38.487 -0.096 0.000 1.172 125 N HN -0.152 nan 8.380 nan 0.000 0.499 126 P HA 0.360 nan 4.420 nan 0.000 0.278 126 P C -2.831 174.306 177.300 -0.271 0.000 1.258 126 P CA -1.658 61.176 63.100 -0.443 0.000 0.811 126 P CB 0.228 31.412 31.700 -0.860 0.000 1.063 127 P HA 0.268 nan 4.420 nan 0.000 0.276 127 P C 0.124 177.315 177.300 -0.182 0.000 1.235 127 P CA -0.095 62.907 63.100 -0.162 0.000 0.772 127 P CB 0.526 32.145 31.700 -0.135 0.000 0.871 128 K N 0.352 120.670 120.400 -0.137 0.000 2.400 128 K HA 0.090 4.414 4.320 0.006 0.000 0.194 128 K C 0.695 177.230 176.600 -0.107 0.000 1.033 128 K CA 0.564 56.776 56.287 -0.124 0.000 1.021 128 K CB 0.102 32.547 32.500 -0.091 0.000 0.808 128 K HN 0.610 nan 8.250 nan 0.000 0.505 129 T N -4.593 109.905 114.554 -0.092 0.000 2.900 129 T HA 0.220 4.573 4.350 0.006 0.000 0.295 129 T C 0.274 174.964 174.700 -0.016 0.000 1.044 129 T CA -0.937 61.142 62.100 -0.035 0.000 0.995 129 T CB 0.868 69.742 68.868 0.009 0.000 1.072 129 T HN 0.165 nan 8.240 nan 0.000 0.473 130 W N 0.934 122.229 121.300 -0.009 0.000 2.381 130 W HA 0.052 4.716 4.660 0.007 0.000 0.301 130 W C 2.111 178.709 176.519 0.131 0.000 1.205 130 W CA 1.032 58.382 57.345 0.008 0.000 1.285 130 W CB -0.119 29.237 29.460 -0.173 0.000 1.133 130 W HN 0.835 nan 8.180 nan 0.000 0.521 131 E N 0.170 120.545 120.200 0.291 0.000 2.333 131 E HA -0.250 4.103 4.350 0.006 0.000 0.200 131 E C 1.554 178.352 176.600 0.330 0.000 1.010 131 E CA 1.766 58.385 56.400 0.366 0.000 0.841 131 E CB -0.425 29.378 29.700 0.172 0.000 0.757 131 E HN 0.572 nan 8.360 nan 0.000 0.508 132 E N -0.380 119.947 120.200 0.212 0.000 2.476 132 E HA 0.042 4.396 4.350 0.006 0.000 0.199 132 E C 1.359 178.017 176.600 0.096 0.000 1.021 132 E CA -0.049 56.425 56.400 0.124 0.000 0.907 132 E CB 0.004 29.734 29.700 0.051 0.000 0.974 132 E HN 0.129 nan 8.360 nan 0.000 0.489 133 I N 2.286 122.947 120.570 0.151 0.000 2.286 133 I HA -0.140 4.033 4.170 0.006 0.000 0.248 133 I C -0.810 175.285 176.117 -0.036 0.000 1.115 133 I CA 0.635 61.985 61.300 0.084 0.000 1.392 133 I CB -1.066 37.041 38.000 0.179 0.000 1.065 133 I HN 0.094 nan 8.210 nan 0.000 0.418 134 P HA -0.208 nan 4.420 nan 0.000 0.213 134 P C 1.591 178.656 177.300 -0.392 0.000 1.170 134 P CA 2.181 65.059 63.100 -0.370 0.000 0.902 134 P CB -0.103 31.651 31.700 0.090 0.000 0.789 135 A N -1.045 121.722 122.820 -0.088 0.000 2.015 135 A HA -0.131 4.193 4.320 0.006 0.000 0.219 135 A C 2.092 179.642 177.584 -0.056 0.000 1.163 135 A CA 1.346 53.360 52.037 -0.039 0.000 0.646 135 A CB -1.553 17.457 19.000 0.017 0.000 0.806 135 A HN 0.220 nan 8.150 nan 0.000 0.448 136 L N 0.024 121.207 121.223 -0.065 0.000 2.109 136 L HA -0.035 4.309 4.340 0.006 0.000 0.207 136 L C 1.766 178.598 176.870 -0.063 0.000 1.086 136 L CA 2.710 57.521 54.840 -0.048 0.000 0.760 136 L CB -0.591 41.447 42.059 -0.034 0.000 0.910 136 L HN 0.396 nan 8.230 nan 0.000 0.437 137 D N -0.598 119.726 120.400 -0.126 0.000 2.218 137 D HA -0.220 4.424 4.640 0.006 0.000 0.204 137 D C 2.058 178.323 176.300 -0.058 0.000 0.976 137 D CA 1.086 55.020 54.000 -0.108 0.000 0.853 137 D CB 0.003 40.673 40.800 -0.217 0.000 0.939 137 D HN 0.273 nan 8.370 nan 0.000 0.481 138 K N 0.166 120.525 120.400 -0.069 0.000 1.991 138 K HA -0.192 4.132 4.320 0.006 0.000 0.212 138 K C 2.074 178.678 176.600 0.008 0.000 1.049 138 K CA 1.719 58.009 56.287 0.004 0.000 0.932 138 K CB -0.168 32.342 32.500 0.016 0.000 0.717 138 K HN 0.432 nan 8.250 nan 0.000 0.441 139 E N 0.690 120.887 120.200 -0.004 0.000 2.085 139 E HA -0.202 4.151 4.350 0.006 0.000 0.194 139 E C 2.241 178.841 176.600 0.000 0.000 0.994 139 E CA 1.179 57.578 56.400 -0.001 0.000 0.801 139 E CB -0.285 29.411 29.700 -0.006 0.000 0.743 139 E HN 0.232 nan 8.360 nan 0.000 0.453 140 L N 0.695 121.916 121.223 -0.002 0.000 2.072 140 L HA -0.101 4.242 4.340 0.006 0.000 0.205 140 L C 2.494 179.368 176.870 0.007 0.000 1.079 140 L CA 0.833 55.673 54.840 0.000 0.000 0.752 140 L CB -0.224 41.835 42.059 0.000 0.000 0.906 140 L HN -0.029 nan 8.230 nan 0.000 0.436 141 K N 0.646 121.055 120.400 0.015 0.000 2.152 141 K HA -0.136 4.188 4.320 0.006 0.000 0.206 141 K C 2.017 178.628 176.600 0.018 0.000 1.048 141 K CA 1.382 57.684 56.287 0.025 0.000 0.933 141 K CB -0.341 32.185 32.500 0.044 0.000 0.721 141 K HN 0.284 nan 8.250 nan 0.000 0.447 142 A N -0.133 122.696 122.820 0.015 0.000 2.066 142 A HA -0.086 4.237 4.320 0.006 0.000 0.218 142 A C 1.605 179.192 177.584 0.006 0.000 1.157 142 A CA 1.379 53.423 52.037 0.011 0.000 0.670 142 A CB -0.165 18.841 19.000 0.010 0.000 0.804 142 A HN 0.210 nan 8.150 nan 0.000 0.453 143 K N -1.711 118.692 120.400 0.004 0.000 2.404 143 K HA 0.301 4.625 4.320 0.006 0.000 0.194 143 K C 1.136 177.735 176.600 -0.001 0.000 1.023 143 K CA 0.648 56.935 56.287 -0.000 0.000 1.094 143 K CB 0.310 32.808 32.500 -0.004 0.000 0.841 143 K HN 0.560 nan 8.250 nan 0.000 0.523 144 G N 0.746 109.548 108.800 0.003 0.000 2.313 144 G HA2 -0.256 3.708 3.960 0.006 0.000 0.215 144 G HA3 -0.256 3.708 3.960 0.006 0.000 0.215 144 G C 0.130 175.032 174.900 0.003 0.000 1.023 144 G CA -0.086 45.016 45.100 0.002 0.000 0.626 144 G HN 0.230 nan 8.290 nan 0.000 0.503 145 K N 0.738 121.138 120.400 0.000 0.000 2.632 145 K HA 0.782 5.106 4.320 0.006 0.000 0.267 145 K C 0.288 176.896 176.600 0.013 0.000 1.028 145 K CA 0.112 56.400 56.287 0.000 0.000 1.045 145 K CB 0.935 33.426 32.500 -0.015 0.000 1.400 145 K HN 0.454 nan 8.250 nan 0.000 0.522 146 S N -1.295 114.417 115.700 0.020 0.000 2.810 146 S HA 0.597 5.070 4.470 0.006 0.000 0.315 146 S C 0.488 175.112 174.600 0.041 0.000 1.138 146 S CA -0.568 57.654 58.200 0.037 0.000 0.889 146 S CB 1.455 64.688 63.200 0.054 0.000 1.236 146 S HN 0.676 nan 8.310 nan 0.000 0.548 147 A N -0.618 122.234 122.820 0.054 0.000 1.938 147 A HA 0.622 4.945 4.320 0.006 0.000 0.207 147 A C 0.180 177.833 177.584 0.115 0.000 1.292 147 A CA 0.501 52.574 52.037 0.060 0.000 0.700 147 A CB -0.402 18.613 19.000 0.025 0.000 0.947 147 A HN 0.693 nan 8.150 nan 0.000 0.476 148 L N -0.924 120.387 121.223 0.147 0.000 2.408 148 L HA 0.837 5.181 4.340 0.006 0.000 0.268 148 L C -0.993 176.025 176.870 0.247 0.000 0.986 148 L CA -0.319 54.653 54.840 0.220 0.000 0.820 148 L CB 1.894 44.099 42.059 0.244 0.000 1.303 148 L HN 0.369 nan 8.230 nan 0.000 0.411 149 M N 5.527 125.302 119.600 0.291 0.000 2.322 149 M HA 0.667 5.151 4.480 0.006 0.000 0.286 149 M C -1.846 174.625 176.300 0.284 0.000 1.111 149 M CA -0.362 55.060 55.300 0.203 0.000 0.941 149 M CB 1.731 34.410 32.600 0.132 0.000 1.671 149 M HN 0.634 nan 8.290 nan 0.000 0.470 150 F N 1.189 121.140 119.950 0.001 0.000 2.773 150 F HA 0.553 5.083 4.527 0.005 0.000 0.314 150 F C -1.129 174.562 175.800 -0.181 0.000 1.160 150 F CA -1.367 56.576 58.000 -0.094 0.000 0.920 150 F CB 0.699 39.703 39.000 0.007 0.000 1.323 150 F HN 0.514 nan 8.300 nan 0.000 0.457 151 N N 1.447 119.977 118.700 -0.284 0.000 2.411 151 N HA 0.138 4.882 4.740 0.006 0.000 0.265 151 N C -0.241 175.084 175.510 -0.309 0.000 1.266 151 N CA 0.184 52.977 53.050 -0.427 0.000 0.889 151 N CB 0.422 38.454 38.487 -0.759 0.000 1.069 151 N HN 0.799 nan 8.380 nan 0.000 0.476 152 L N 2.350 123.429 121.223 -0.239 0.000 2.769 152 L HA 0.186 4.530 4.340 0.006 0.000 0.240 152 L C 1.046 177.910 176.870 -0.010 0.000 1.163 152 L CA -0.134 54.626 54.840 -0.133 0.000 0.962 152 L CB 0.209 42.133 42.059 -0.225 0.000 1.258 152 L HN 0.461 nan 8.230 nan 0.000 0.513 153 Q N -0.083 119.720 119.800 0.004 0.000 2.339 153 Q HA 0.160 4.504 4.340 0.006 0.000 0.205 153 Q C 0.210 176.280 176.000 0.116 0.000 0.925 153 Q CA 0.701 56.531 55.803 0.045 0.000 0.898 153 Q CB 0.566 29.323 28.738 0.032 0.000 1.013 153 Q HN 0.239 nan 8.270 nan 0.000 0.504 154 E N 1.376 121.707 120.200 0.219 0.000 2.129 154 E HA 0.186 4.539 4.350 0.006 0.000 0.268 154 E C -1.844 175.038 176.600 0.469 0.000 0.900 154 E CA -2.091 54.506 56.400 0.328 0.000 0.755 154 E CB 1.748 31.726 29.700 0.463 0.000 1.117 154 E HN -0.093 nan 8.360 nan 0.000 0.410 155 P HA -0.242 nan 4.420 nan 0.000 0.218 155 P C 1.311 179.011 177.300 0.666 0.000 1.146 155 P CA 1.128 64.519 63.100 0.486 0.000 0.820 155 P CB 0.135 32.138 31.700 0.506 0.000 0.778 156 Y N 0.454 120.918 120.300 0.274 0.000 2.102 156 Y HA -0.248 4.305 4.550 0.006 0.000 0.280 156 Y C 2.157 178.207 175.900 0.250 0.000 1.178 156 Y CA 1.456 59.653 58.100 0.162 0.000 1.146 156 Y CB -1.319 37.005 38.460 -0.227 0.000 0.968 156 Y HN -0.169 nan 8.280 nan 0.000 0.504 157 F N -0.918 119.232 119.950 0.334 0.000 2.128 157 F HA -0.100 4.430 4.527 0.005 0.000 0.295 157 F C 2.825 178.772 175.800 0.245 0.000 1.100 157 F CA 1.763 59.895 58.000 0.220 0.000 1.260 157 F CB -1.385 37.872 39.000 0.429 0.000 1.009 157 F HN 0.089 nan 8.300 nan 0.000 0.476 158 T N -0.974 113.944 114.554 0.606 0.000 3.067 158 T HA -0.190 4.163 4.350 0.006 0.000 0.261 158 T C 1.889 176.750 174.700 0.267 0.000 1.110 158 T CA 0.478 62.829 62.100 0.419 0.000 1.113 158 T CB -0.736 68.363 68.868 0.385 0.000 0.917 158 T HN 0.539 nan 8.240 nan 0.000 0.499 159 W N 2.653 124.084 121.300 0.219 0.000 2.321 159 W HA -0.076 4.588 4.660 0.008 0.000 0.306 159 W C -1.673 174.878 176.519 0.053 0.000 1.217 159 W CA 1.296 58.747 57.345 0.176 0.000 1.257 159 W CB -1.261 28.427 29.460 0.379 0.000 1.145 159 W HN 0.317 nan 8.180 nan 0.000 0.509 160 P HA -0.220 nan 4.420 nan 0.000 0.218 160 P C 1.706 178.873 177.300 -0.221 0.000 1.146 160 P CA 1.588 64.617 63.100 -0.118 0.000 0.813 160 P CB -0.455 31.258 31.700 0.022 0.000 0.778 161 L N -1.249 119.815 121.223 -0.264 0.000 2.162 161 L HA 0.052 4.396 4.340 0.006 0.000 0.205 161 L C 2.078 178.617 176.870 -0.552 0.000 1.086 161 L CA 1.407 55.951 54.840 -0.494 0.000 0.778 161 L CB -0.980 40.623 42.059 -0.759 0.000 0.928 161 L HN -0.149 nan 8.230 nan 0.000 0.446 162 I N -0.210 120.046 120.570 -0.523 0.000 2.394 162 I HA -0.207 3.966 4.170 0.006 0.000 0.251 162 I C 2.400 178.104 176.117 -0.688 0.000 1.136 162 I CA 1.099 62.070 61.300 -0.549 0.000 1.425 162 I CB -0.528 37.187 38.000 -0.475 0.000 1.079 162 I HN 0.330 nan 8.210 nan 0.000 0.425 163 A N 0.550 122.802 122.820 -0.947 0.000 2.021 163 A HA 0.144 4.468 4.320 0.006 0.000 0.216 163 A C 2.528 179.911 177.584 -0.334 0.000 1.163 163 A CA 0.998 52.588 52.037 -0.744 0.000 0.676 163 A CB -0.512 17.937 19.000 -0.919 0.000 0.818 163 A HN 0.347 nan 8.150 nan 0.000 0.453 164 A N 0.635 123.289 122.820 -0.276 0.000 1.873 164 A HA -0.331 3.992 4.320 0.006 0.000 0.219 164 A C 1.715 179.297 177.584 -0.003 0.000 1.269 164 A CA 2.419 54.404 52.037 -0.086 0.000 0.671 164 A CB -0.935 18.050 19.000 -0.025 0.000 0.842 164 A HN 0.468 nan 8.150 nan 0.000 0.460 165 D N -2.704 117.734 120.400 0.063 0.000 2.319 165 D HA 0.354 4.998 4.640 0.006 0.000 0.230 165 D C 0.942 177.257 176.300 0.026 0.000 1.094 165 D CA 1.272 55.319 54.000 0.078 0.000 0.856 165 D CB 0.038 40.951 40.800 0.189 0.000 0.915 165 D HN 0.568 nan 8.370 nan 0.000 0.517 166 G N -1.361 107.434 108.800 -0.007 0.000 3.382 166 G HA2 -0.073 3.891 3.960 0.006 0.000 0.214 166 G HA3 -0.073 3.891 3.960 0.006 0.000 0.214 166 G C 0.802 175.751 174.900 0.082 0.000 1.025 166 G CA -0.220 44.904 45.100 0.040 0.000 0.869 166 G HN 0.467 nan 8.290 nan 0.000 0.458 167 G N 0.385 109.148 108.800 -0.062 0.000 2.562 167 G HA2 0.561 4.524 3.960 0.006 0.000 0.233 167 G HA3 0.561 4.524 3.960 0.006 0.000 0.233 167 G C -0.255 174.679 174.900 0.057 0.000 1.266 167 G CA 1.026 46.058 45.100 -0.113 0.000 0.852 167 G HN 1.760 nan 8.290 nan 0.000 0.581 168 Y N -2.254 118.114 120.300 0.113 0.000 2.573 168 Y HA 0.626 5.180 4.550 0.007 0.000 0.328 168 Y C 0.484 176.501 175.900 0.195 0.000 1.170 168 Y CA -0.674 57.562 58.100 0.228 0.000 1.078 168 Y CB 0.327 38.849 38.460 0.104 0.000 1.341 168 Y HN 0.782 nan 8.280 nan 0.000 0.459 169 A N 2.485 125.352 122.820 0.080 0.000 1.836 169 A HA 0.274 4.598 4.320 0.006 0.000 0.212 169 A C -0.264 176.859 177.584 -0.769 0.000 1.243 169 A CA 1.356 52.887 52.037 -0.844 0.000 0.620 169 A CB -0.567 17.602 19.000 -1.386 0.000 0.889 169 A HN 0.611 nan 8.150 nan 0.000 0.463 170 F N -1.407 118.602 119.950 0.098 0.000 2.532 170 F HA 0.549 5.076 4.527 0.001 0.000 0.321 170 F C 0.027 176.125 175.800 0.497 0.000 1.089 170 F CA -0.996 57.165 58.000 0.268 0.000 0.926 170 F CB 1.706 40.781 39.000 0.125 0.000 1.168 170 F HN 0.112 nan 8.300 nan 0.000 0.459 171 K N 1.626 122.397 120.400 0.619 0.000 2.349 171 K HA 0.105 4.429 4.320 0.006 0.000 0.288 171 K C -1.041 175.770 176.600 0.351 0.000 1.058 171 K CA -0.160 56.330 56.287 0.337 0.000 0.953 171 K CB 0.136 32.750 32.500 0.190 0.000 0.997 171 K HN 0.595 nan 8.250 nan 0.000 0.477 172 Y N 4.762 125.105 120.300 0.072 0.000 2.568 172 Y HA 0.079 4.631 4.550 0.004 0.000 0.338 172 Y C -0.740 175.089 175.900 -0.119 0.000 1.245 172 Y CA -0.597 57.389 58.100 -0.190 0.000 1.667 172 Y CB -0.193 38.018 38.460 -0.414 0.000 1.568 172 Y HN 0.558 nan 8.280 nan 0.000 0.471 173 E N 4.538 124.619 120.200 -0.198 0.000 2.052 173 E HA 0.105 4.458 4.350 0.006 0.000 0.283 173 E C -0.249 176.159 176.600 -0.320 0.000 1.071 173 E CA -0.391 55.891 56.400 -0.196 0.000 0.851 173 E CB 0.093 29.749 29.700 -0.073 0.000 1.066 173 E HN 0.466 nan 8.360 nan 0.000 0.396 174 N N 2.966 121.476 118.700 -0.315 0.000 2.671 174 N HA -0.200 4.544 4.740 0.006 0.000 0.261 174 N C 0.598 175.858 175.510 -0.418 0.000 1.053 174 N CA 0.877 53.757 53.050 -0.283 0.000 0.732 174 N CB -0.887 37.502 38.487 -0.165 0.000 0.887 174 N HN 1.062 nan 8.380 nan 0.000 0.546 175 G N -0.097 108.280 108.800 -0.705 0.000 2.233 175 G HA2 -0.348 3.616 3.960 0.006 0.000 0.270 175 G HA3 -0.348 3.616 3.960 0.006 0.000 0.270 175 G C 0.031 174.471 174.900 -0.766 0.000 1.011 175 G CA 1.305 45.965 45.100 -0.734 0.000 0.762 175 G HN 0.722 nan 8.290 nan 0.000 0.511 176 K N -0.548 119.253 120.400 -0.999 0.000 2.581 176 K HA 0.517 4.841 4.320 0.006 0.000 0.249 176 K C -0.647 175.826 176.600 -0.212 0.000 0.966 176 K CA -0.996 55.068 56.287 -0.371 0.000 0.811 176 K CB 0.956 33.354 32.500 -0.169 0.000 1.223 176 K HN 0.017 nan 8.250 nan 0.000 0.438 177 Y N 1.821 122.271 120.300 0.249 0.000 2.425 177 Y HA 0.046 4.600 4.550 0.007 0.000 0.331 177 Y C 0.574 176.541 175.900 0.112 0.000 1.157 177 Y CA 0.276 58.553 58.100 0.296 0.000 1.372 177 Y CB 0.670 39.277 38.460 0.244 0.000 1.253 177 Y HN 0.489 nan 8.280 nan 0.000 0.536 178 D N 3.808 124.396 120.400 0.313 0.000 2.317 178 D HA 0.118 4.761 4.640 0.006 0.000 0.234 178 D C 0.729 177.162 176.300 0.222 0.000 1.112 178 D CA -0.314 53.808 54.000 0.203 0.000 0.840 178 D CB 0.963 41.874 40.800 0.184 0.000 1.078 178 D HN 0.574 nan 8.370 nan 0.000 0.486 179 I N 1.978 122.597 120.570 0.082 0.000 2.546 179 I HA -0.016 4.158 4.170 0.006 0.000 0.255 179 I C 1.687 177.917 176.117 0.188 0.000 1.163 179 I CA 0.900 62.221 61.300 0.036 0.000 1.457 179 I CB -0.105 37.852 38.000 -0.072 0.000 1.092 179 I HN 0.115 nan 8.210 nan 0.000 0.434 180 K N 0.312 120.805 120.400 0.154 0.000 2.444 180 K HA 0.026 4.349 4.320 0.006 0.000 0.193 180 K C 0.193 176.900 176.600 0.178 0.000 1.024 180 K CA 0.283 56.657 56.287 0.145 0.000 1.077 180 K CB 0.028 32.588 32.500 0.100 0.000 0.833 180 K HN 0.284 nan 8.250 nan 0.000 0.517 181 D N 1.453 122.000 120.400 0.245 0.000 2.514 181 D HA 0.104 4.748 4.640 0.006 0.000 0.267 181 D C -0.772 175.732 176.300 0.341 0.000 1.165 181 D CA -0.207 53.959 54.000 0.276 0.000 0.958 181 D CB 0.416 41.386 40.800 0.282 0.000 0.992 181 D HN -0.249 nan 8.370 nan 0.000 0.506 182 V N 0.321 120.342 119.914 0.179 0.000 3.109 182 V HA 0.783 4.906 4.120 0.006 0.000 0.317 182 V C 1.340 177.226 176.094 -0.347 0.000 1.074 182 V CA -0.684 61.584 62.300 -0.053 0.000 1.033 182 V CB 1.940 33.735 31.823 -0.047 0.000 1.111 182 V HN 0.505 nan 8.190 nan 0.000 0.458 183 G N 0.147 108.491 108.800 -0.761 0.000 5.077 183 G HA2 0.311 4.274 3.960 0.006 0.000 0.230 183 G HA3 0.311 4.274 3.960 0.006 0.000 0.230 183 G C 0.067 174.683 174.900 -0.475 0.000 0.924 183 G CA 0.015 44.475 45.100 -1.066 0.000 0.770 183 G HN 0.457 nan 8.290 nan 0.000 0.512 184 V N -0.263 119.545 119.914 -0.177 0.000 3.623 184 V HA 0.109 4.233 4.120 0.006 0.000 0.271 184 V C 0.816 176.908 176.094 -0.003 0.000 1.248 184 V CA 1.376 63.691 62.300 0.027 0.000 1.156 184 V CB 0.499 32.389 31.823 0.112 0.000 0.870 184 V HN 0.417 nan 8.190 nan 0.000 0.453 185 D N 0.566 120.939 120.400 -0.046 0.000 2.879 185 D HA 0.187 4.831 4.640 0.006 0.000 0.351 185 D C 0.112 176.402 176.300 -0.017 0.000 1.239 185 D CA -0.261 53.728 54.000 -0.017 0.000 0.771 185 D CB 0.146 40.945 40.800 -0.001 0.000 1.176 185 D HN 0.521 nan 8.370 nan 0.000 0.496 186 N N -0.755 117.931 118.700 -0.022 0.000 2.989 186 N HA 0.577 5.320 4.740 0.006 0.000 0.338 186 N C 1.235 176.756 175.510 0.018 0.000 1.369 186 N CA -0.255 52.799 53.050 0.008 0.000 0.794 186 N CB 0.044 38.549 38.487 0.030 0.000 1.359 186 N HN -0.080 nan 8.380 nan 0.000 0.609 187 A N -0.193 122.647 122.820 0.033 0.000 1.834 187 A HA 0.055 4.378 4.320 0.006 0.000 0.216 187 A C 2.084 179.690 177.584 0.037 0.000 1.203 187 A CA 2.394 54.451 52.037 0.034 0.000 0.621 187 A CB -1.989 17.032 19.000 0.035 0.000 0.841 187 A HN 0.789 nan 8.150 nan 0.000 0.446 188 G N -0.500 108.324 108.800 0.039 0.000 2.547 188 G HA2 -0.161 3.803 3.960 0.006 0.000 0.221 188 G HA3 -0.161 3.803 3.960 0.006 0.000 0.221 188 G C 1.742 176.645 174.900 0.006 0.000 1.140 188 G CA 2.271 47.395 45.100 0.039 0.000 0.760 188 G HN 0.962 nan 8.290 nan 0.000 0.583 189 A N 0.876 123.679 122.820 -0.029 0.000 1.841 189 A HA -0.073 4.250 4.320 0.006 0.000 0.216 189 A C 2.306 179.867 177.584 -0.038 0.000 1.199 189 A CA 2.338 54.334 52.037 -0.068 0.000 0.621 189 A CB -0.583 18.389 19.000 -0.046 0.000 0.835 189 A HN 0.367 nan 8.150 nan 0.000 0.445 190 K N -0.222 120.177 120.400 -0.000 0.000 2.015 190 K HA -0.162 4.162 4.320 0.006 0.000 0.216 190 K C 2.291 178.916 176.600 0.042 0.000 1.052 190 K CA 1.630 57.927 56.287 0.017 0.000 0.937 190 K CB -0.573 31.944 32.500 0.028 0.000 0.719 190 K HN 0.482 nan 8.250 nan 0.000 0.446 191 A N 0.951 123.826 122.820 0.091 0.000 1.881 191 A HA -0.256 4.068 4.320 0.006 0.000 0.219 191 A C 2.459 180.161 177.584 0.197 0.000 1.215 191 A CA 2.535 54.703 52.037 0.219 0.000 0.648 191 A CB -1.775 17.400 19.000 0.291 0.000 0.832 191 A HN 0.491 nan 8.150 nan 0.000 0.455 192 G N -0.735 108.041 108.800 -0.040 0.000 2.459 192 G HA2 -0.180 3.783 3.960 0.006 0.000 0.217 192 G HA3 -0.180 3.783 3.960 0.006 0.000 0.217 192 G C 1.497 176.192 174.900 -0.341 0.000 1.183 192 G CA 1.328 46.090 45.100 -0.564 0.000 0.776 192 G HN 0.512 nan 8.290 nan 0.000 0.552 193 L N 1.583 122.708 121.223 -0.164 0.000 2.012 193 L HA -0.081 4.263 4.340 0.006 0.000 0.210 193 L C 3.277 180.123 176.870 -0.041 0.000 1.073 193 L CA 2.893 57.680 54.840 -0.089 0.000 0.748 193 L CB -1.159 40.876 42.059 -0.040 0.000 0.891 193 L HN 0.444 nan 8.230 nan 0.000 0.431 194 T N -3.311 111.247 114.554 0.006 0.000 2.759 194 T HA -0.283 4.071 4.350 0.006 0.000 0.269 194 T C 1.905 176.632 174.700 0.046 0.000 1.042 194 T CA 1.604 63.724 62.100 0.034 0.000 1.140 194 T CB -1.102 67.808 68.868 0.071 0.000 0.864 194 T HN 0.323 nan 8.240 nan 0.000 0.455 195 F N 2.138 122.051 119.950 -0.060 0.000 2.084 195 F HA 0.084 4.614 4.527 0.005 0.000 0.296 195 F C 2.040 177.783 175.800 -0.095 0.000 1.111 195 F CA 1.278 59.254 58.000 -0.040 0.000 1.224 195 F CB -0.588 38.363 39.000 -0.081 0.000 0.991 195 F HN 0.192 nan 8.300 nan 0.000 0.471 196 L N 0.316 121.540 121.223 0.003 0.000 2.013 196 L HA -0.177 4.167 4.340 0.006 0.000 0.212 196 L C 2.065 178.887 176.870 -0.081 0.000 1.073 196 L CA 2.070 56.879 54.840 -0.051 0.000 0.753 196 L CB -1.317 40.693 42.059 -0.082 0.000 0.890 196 L HN 0.082 nan 8.230 nan 0.000 0.432 197 V N 0.182 120.052 119.914 -0.074 0.000 2.343 197 V HA -0.275 3.848 4.120 0.006 0.000 0.247 197 V C 2.351 178.383 176.094 -0.104 0.000 1.051 197 V CA 1.979 64.238 62.300 -0.070 0.000 1.036 197 V CB -0.990 30.805 31.823 -0.047 0.000 0.654 197 V HN 0.471 nan 8.190 nan 0.000 0.451 198 D N -0.217 120.096 120.400 -0.145 0.000 2.221 198 D HA -0.139 4.504 4.640 0.006 0.000 0.204 198 D C 1.896 178.066 176.300 -0.216 0.000 0.982 198 D CA 0.908 54.800 54.000 -0.180 0.000 0.857 198 D CB -0.138 40.531 40.800 -0.219 0.000 0.934 198 D HN 0.233 nan 8.370 nan 0.000 0.475 199 L N 0.494 121.581 121.223 -0.227 0.000 2.093 199 L HA -0.048 4.296 4.340 0.006 0.000 0.208 199 L C 2.188 179.016 176.870 -0.070 0.000 1.085 199 L CA 1.157 55.934 54.840 -0.105 0.000 0.755 199 L CB -0.489 41.559 42.059 -0.019 0.000 0.904 199 L HN 0.075 nan 8.230 nan 0.000 0.435 200 I N -1.321 119.203 120.570 -0.077 0.000 2.406 200 I HA -0.234 3.940 4.170 0.006 0.000 0.249 200 I C 2.402 178.461 176.117 -0.096 0.000 1.122 200 I CA 0.733 61.992 61.300 -0.068 0.000 1.431 200 I CB -0.458 37.506 38.000 -0.060 0.000 1.087 200 I HN 0.211 nan 8.210 nan 0.000 0.424 201 K N 1.885 122.220 120.400 -0.108 0.000 2.103 201 K HA -0.170 4.153 4.320 0.006 0.000 0.207 201 K C 1.080 177.591 176.600 -0.148 0.000 1.048 201 K CA 1.785 58.008 56.287 -0.107 0.000 0.930 201 K CB -0.170 32.272 32.500 -0.097 0.000 0.716 201 K HN 0.399 nan 8.250 nan 0.000 0.444 202 N N 0.396 118.956 118.700 -0.232 0.000 2.322 202 N HA 0.019 4.763 4.740 0.006 0.000 0.216 202 N C -0.599 174.638 175.510 -0.455 0.000 1.144 202 N CA -0.136 52.688 53.050 -0.377 0.000 0.830 202 N CB 0.445 38.598 38.487 -0.556 0.000 1.034 202 N HN 0.044 nan 8.380 nan 0.000 0.484 203 K N -0.907 119.354 120.400 -0.232 0.000 3.193 203 K HA -0.253 4.070 4.320 0.006 0.000 0.294 203 K C 0.043 176.628 176.600 -0.026 0.000 1.185 203 K CA 0.858 57.074 56.287 -0.118 0.000 0.866 203 K CB -2.082 30.369 32.500 -0.083 0.000 1.227 203 K HN 0.630 nan 8.250 nan 0.000 0.467 204 H N -1.875 117.189 119.070 -0.009 0.000 2.482 204 H HA 0.238 4.798 4.556 0.006 0.000 0.286 204 H C 0.647 175.987 175.328 0.020 0.000 1.017 204 H CA 0.709 56.765 56.048 0.014 0.000 1.322 204 H CB 0.276 30.051 29.762 0.022 0.000 1.426 204 H HN 0.146 nan 8.280 nan 0.000 0.546 205 M N 0.061 119.722 119.600 0.102 0.000 2.550 205 M HA 0.248 4.732 4.480 0.006 0.000 0.292 205 M C -1.385 174.906 176.300 -0.015 0.000 1.221 205 M CA -0.708 54.614 55.300 0.038 0.000 0.873 205 M CB 2.361 34.977 32.600 0.027 0.000 1.727 205 M HN -0.044 nan 8.290 nan 0.000 0.459 206 N N -0.082 118.595 118.700 -0.040 0.000 2.485 206 N HA 0.745 5.489 4.740 0.006 0.000 0.280 206 N C -0.359 175.106 175.510 -0.076 0.000 1.205 206 N CA 0.017 53.038 53.050 -0.048 0.000 0.959 206 N CB 1.736 40.199 38.487 -0.039 0.000 1.206 206 N HN 0.685 nan 8.380 nan 0.000 0.545 207 A N -0.733 122.049 122.820 -0.063 0.000 2.211 207 A HA 0.030 4.354 4.320 0.006 0.000 0.208 207 A C 1.227 178.775 177.584 -0.060 0.000 1.250 207 A CA 0.139 52.135 52.037 -0.069 0.000 0.935 207 A CB -0.069 18.900 19.000 -0.052 0.000 0.982 207 A HN 0.749 nan 8.150 nan 0.000 0.490 208 D N 0.485 120.857 120.400 -0.046 0.000 2.363 208 D HA -0.032 4.612 4.640 0.006 0.000 0.226 208 D C -0.225 176.051 176.300 -0.040 0.000 1.020 208 D CA 0.634 54.613 54.000 -0.034 0.000 0.892 208 D CB -0.115 40.670 40.800 -0.024 0.000 0.900 208 D HN 0.174 nan 8.370 nan 0.000 0.531 209 T N 1.554 116.070 114.554 -0.064 0.000 2.870 209 T HA 0.191 4.545 4.350 0.006 0.000 0.300 209 T C 0.053 174.697 174.700 -0.092 0.000 0.989 209 T CA -0.214 61.839 62.100 -0.079 0.000 1.139 209 T CB 1.264 70.062 68.868 -0.116 0.000 0.920 209 T HN 0.411 nan 8.240 nan 0.000 0.537 210 D N 1.657 122.021 120.400 -0.059 0.000 2.697 210 D HA 0.197 4.841 4.640 0.006 0.000 0.214 210 D C 0.987 177.266 176.300 -0.035 0.000 1.252 210 D CA -0.505 53.471 54.000 -0.040 0.000 1.090 210 D CB -0.137 40.676 40.800 0.022 0.000 1.203 210 D HN 0.373 nan 8.370 nan 0.000 0.626 211 Y N -0.075 120.177 120.300 -0.079 0.000 2.163 211 Y HA 0.005 4.559 4.550 0.006 0.000 0.288 211 Y C 2.757 178.662 175.900 0.009 0.000 1.112 211 Y CA 2.324 60.396 58.100 -0.046 0.000 1.104 211 Y CB -0.451 38.013 38.460 0.006 0.000 1.016 211 Y HN 0.329 nan 8.280 nan 0.000 0.497 212 S N 0.043 115.920 115.700 0.295 0.000 2.419 212 S HA -0.144 4.330 4.470 0.006 0.000 0.235 212 S C 1.860 176.513 174.600 0.089 0.000 1.019 212 S CA 1.520 59.838 58.200 0.197 0.000 0.982 212 S CB -0.596 62.694 63.200 0.151 0.000 0.789 212 S HN 0.408 nan 8.310 nan 0.000 0.490 213 I N 1.847 122.449 120.570 0.053 0.000 2.233 213 I HA 0.027 4.200 4.170 0.006 0.000 0.243 213 I C 2.920 179.042 176.117 0.007 0.000 1.093 213 I CA 1.278 62.591 61.300 0.023 0.000 1.380 213 I CB -1.935 36.068 38.000 0.004 0.000 1.067 213 I HN 0.426 nan 8.210 nan 0.000 0.413 214 A N 0.260 123.062 122.820 -0.029 0.000 1.929 214 A HA -0.182 4.141 4.320 0.006 0.000 0.216 214 A C 2.356 179.928 177.584 -0.020 0.000 1.176 214 A CA 1.338 53.356 52.037 -0.032 0.000 0.628 214 A CB -0.518 18.431 19.000 -0.085 0.000 0.816 214 A HN 0.492 nan 8.150 nan 0.000 0.444 215 E N 0.165 120.316 120.200 -0.083 0.000 2.028 215 E HA -0.111 4.243 4.350 0.006 0.000 0.191 215 E C 2.114 178.747 176.600 0.055 0.000 0.988 215 E CA 1.016 57.382 56.400 -0.057 0.000 0.799 215 E CB -0.266 29.394 29.700 -0.066 0.000 0.755 215 E HN 0.479 nan 8.360 nan 0.000 0.447 216 A N 1.060 123.915 122.820 0.059 0.000 1.972 216 A HA -0.095 4.228 4.320 0.006 0.000 0.219 216 A C 2.301 179.924 177.584 0.064 0.000 1.169 216 A CA 1.773 53.849 52.037 0.064 0.000 0.635 216 A CB -0.595 18.438 19.000 0.055 0.000 0.810 216 A HN 0.429 nan 8.150 nan 0.000 0.446 217 A N -1.338 121.524 122.820 0.070 0.000 1.872 217 A HA 0.071 4.394 4.320 0.006 0.000 0.214 217 A C 2.024 179.658 177.584 0.084 0.000 1.187 217 A CA 1.357 53.434 52.037 0.066 0.000 0.614 217 A CB -0.668 18.371 19.000 0.064 0.000 0.826 217 A HN 0.596 nan 8.150 nan 0.000 0.442 218 F N 1.399 121.343 119.950 -0.010 0.000 2.134 218 F HA -0.157 4.374 4.527 0.006 0.000 0.299 218 F C 1.984 177.775 175.800 -0.016 0.000 1.097 218 F CA 2.043 60.037 58.000 -0.010 0.000 1.264 218 F CB -0.349 38.638 39.000 -0.023 0.000 1.001 218 F HN 0.301 nan 8.300 nan 0.000 0.479 219 N N -0.362 118.455 118.700 0.196 0.000 2.381 219 N HA -0.144 4.599 4.740 0.006 0.000 0.182 219 N C 1.315 176.834 175.510 0.015 0.000 1.025 219 N CA 0.608 53.721 53.050 0.104 0.000 0.888 219 N CB -0.080 38.469 38.487 0.104 0.000 0.965 219 N HN 0.232 nan 8.380 nan 0.000 0.438 220 K N -0.102 120.299 120.400 0.002 0.000 2.404 220 K HA 0.098 4.422 4.320 0.006 0.000 0.194 220 K C 0.782 177.350 176.600 -0.053 0.000 1.023 220 K CA 0.141 56.419 56.287 -0.014 0.000 1.094 220 K CB 0.544 33.045 32.500 0.002 0.000 0.841 220 K HN 0.179 nan 8.250 nan 0.000 0.523 221 G N 1.080 109.811 108.800 -0.114 0.000 2.143 221 G HA2 -0.307 3.657 3.960 0.006 0.000 0.248 221 G HA3 -0.307 3.657 3.960 0.006 0.000 0.248 221 G C 0.484 175.312 174.900 -0.119 0.000 0.991 221 G CA 0.561 45.561 45.100 -0.166 0.000 0.689 221 G HN 0.427 nan 8.290 nan 0.000 0.522 222 E N -0.487 119.667 120.200 -0.077 0.000 2.358 222 E HA 0.177 4.531 4.350 0.006 0.000 0.195 222 E C 1.045 177.627 176.600 -0.030 0.000 1.010 222 E CA 1.296 57.674 56.400 -0.037 0.000 0.856 222 E CB 0.254 29.950 29.700 -0.007 0.000 0.795 222 E HN 0.471 nan 8.360 nan 0.000 0.504 223 T N -1.587 112.932 114.554 -0.058 0.000 2.903 223 T HA 0.484 4.838 4.350 0.006 0.000 0.299 223 T C 0.202 174.839 174.700 -0.104 0.000 1.093 223 T CA -0.290 61.804 62.100 -0.010 0.000 1.002 223 T CB 1.822 70.753 68.868 0.105 0.000 1.127 223 T HN -0.049 nan 8.240 nan 0.000 0.488 224 A N 1.573 124.393 122.820 -0.000 0.000 2.044 224 A HA 0.496 4.819 4.320 0.006 0.000 0.213 224 A C 0.660 178.399 177.584 0.258 0.000 1.169 224 A CA 0.644 52.687 52.037 0.011 0.000 0.724 224 A CB -0.066 18.962 19.000 0.047 0.000 0.840 224 A HN 0.694 nan 8.150 nan 0.000 0.463 225 M N -2.047 117.773 119.600 0.367 0.000 2.727 225 M HA 0.576 5.060 4.480 0.006 0.000 0.300 225 M C -0.561 175.984 176.300 0.409 0.000 1.246 225 M CA -0.242 55.333 55.300 0.458 0.000 0.835 225 M CB 2.674 35.399 32.600 0.209 0.000 1.755 225 M HN 0.085 nan 8.290 nan 0.000 0.473 226 T N 0.670 115.288 114.554 0.106 0.000 2.831 226 T HA 0.594 4.948 4.350 0.006 0.000 0.333 226 T C -2.142 172.479 174.700 -0.131 0.000 1.684 226 T CA -0.623 61.445 62.100 -0.052 0.000 1.049 226 T CB 1.040 69.668 68.868 -0.400 0.000 1.518 226 T HN 0.541 nan 8.240 nan 0.000 0.491 227 I N 3.488 124.008 120.570 -0.084 0.000 2.418 227 I HA 0.563 4.737 4.170 0.006 0.000 0.287 227 I C 0.067 176.206 176.117 0.036 0.000 1.008 227 I CA -0.586 60.649 61.300 -0.108 0.000 1.104 227 I CB 1.909 39.734 38.000 -0.293 0.000 1.264 227 I HN 0.675 nan 8.210 nan 0.000 0.438 228 N N 2.261 120.927 118.700 -0.057 0.000 3.378 228 N HA 0.701 5.445 4.740 0.006 0.000 0.294 228 N C -0.978 174.302 175.510 -0.384 0.000 1.544 228 N CA -0.666 52.334 53.050 -0.083 0.000 0.872 228 N CB 2.056 40.433 38.487 -0.184 0.000 1.670 228 N HN 0.626 nan 8.380 nan 0.000 0.551 229 G N -0.377 107.805 108.800 -1.031 0.000 2.600 229 G HA2 0.441 4.404 3.960 0.006 0.000 0.303 229 G HA3 0.441 4.404 3.960 0.006 0.000 0.303 229 G C -2.141 171.525 174.900 -2.056 0.000 1.253 229 G CA -1.334 42.785 45.100 -1.636 0.000 0.974 229 G HN 0.320 nan 8.290 nan 0.000 0.483 230 P HA -0.260 nan 4.420 nan 0.000 0.221 230 P C 1.666 178.172 177.300 -1.324 0.000 1.160 230 P CA 2.728 64.541 63.100 -2.144 0.000 0.933 230 P CB -0.216 30.783 31.700 -1.169 0.000 0.793 231 W N -0.198 120.801 121.300 -0.501 0.000 2.279 231 W HA -0.265 4.399 4.660 0.007 0.000 0.298 231 W C 2.085 178.497 176.519 -0.178 0.000 1.228 231 W CA 1.368 58.557 57.345 -0.259 0.000 1.230 231 W CB -2.067 27.301 29.460 -0.152 0.000 1.138 231 W HN -0.052 nan 8.180 nan 0.000 0.532 232 A N 0.804 123.301 122.820 -0.537 0.000 1.855 232 A HA -0.120 4.204 4.320 0.006 0.000 0.215 232 A C 1.717 179.245 177.584 -0.095 0.000 1.191 232 A CA 1.618 53.518 52.037 -0.228 0.000 0.613 232 A CB -1.552 17.242 19.000 -0.344 0.000 0.829 232 A HN 0.434 nan 8.150 nan 0.000 0.442 233 W N 0.753 121.890 121.300 -0.271 0.000 2.255 233 W HA -0.252 4.412 4.660 0.007 0.000 0.318 233 W C 2.665 179.093 176.519 -0.152 0.000 1.277 233 W CA 1.018 58.204 57.345 -0.265 0.000 1.286 233 W CB -1.791 27.620 29.460 -0.082 0.000 1.132 233 W HN 0.330 nan 8.180 nan 0.000 0.504 234 S N -0.061 115.727 115.700 0.148 0.000 2.359 234 S HA -0.247 4.227 4.470 0.006 0.000 0.222 234 S C 1.539 176.175 174.600 0.061 0.000 1.038 234 S CA 1.934 60.195 58.200 0.101 0.000 1.051 234 S CB -0.775 62.462 63.200 0.062 0.000 0.944 234 S HN 0.442 nan 8.310 nan 0.000 0.433 235 N N 0.459 119.182 118.700 0.039 0.000 2.364 235 N HA -0.005 4.738 4.740 0.006 0.000 0.183 235 N C 1.581 177.101 175.510 0.017 0.000 1.022 235 N CA 0.974 54.045 53.050 0.035 0.000 0.883 235 N CB -0.215 38.304 38.487 0.053 0.000 0.965 235 N HN 0.409 nan 8.380 nan 0.000 0.438 236 I N 0.764 121.305 120.570 -0.047 0.000 2.333 236 I HA -0.163 4.010 4.170 0.006 0.000 0.246 236 I C 1.553 177.690 176.117 0.033 0.000 1.106 236 I CA 0.783 62.026 61.300 -0.095 0.000 1.411 236 I CB -0.240 37.447 38.000 -0.522 0.000 1.082 236 I HN -0.006 nan 8.210 nan 0.000 0.420 237 D N 1.150 121.604 120.400 0.091 0.000 2.092 237 D HA -0.165 4.478 4.640 0.006 0.000 0.193 237 D C 2.187 178.548 176.300 0.103 0.000 0.994 237 D CA 1.974 56.079 54.000 0.175 0.000 0.828 237 D CB -0.644 40.256 40.800 0.166 0.000 0.963 237 D HN 0.263 nan 8.370 nan 0.000 0.450 238 T N 0.203 114.800 114.554 0.072 0.000 2.897 238 T HA -0.133 4.221 4.350 0.006 0.000 0.271 238 T C 1.865 176.594 174.700 0.049 0.000 1.084 238 T CA 1.439 63.571 62.100 0.053 0.000 1.123 238 T CB -0.223 68.671 68.868 0.044 0.000 0.865 238 T HN 0.201 nan 8.240 nan 0.000 0.496 239 S N 1.646 117.378 115.700 0.054 0.000 2.593 239 S HA 0.037 4.511 4.470 0.006 0.000 0.217 239 S C 1.024 175.651 174.600 0.046 0.000 0.966 239 S CA 0.163 58.391 58.200 0.047 0.000 0.914 239 S CB -0.660 62.569 63.200 0.049 0.000 0.776 239 S HN 0.681 nan 8.310 nan 0.000 0.523 240 K N -0.260 120.176 120.400 0.060 0.000 3.035 240 K HA -0.159 4.165 4.320 0.006 0.000 0.262 240 K C -1.124 175.503 176.600 0.046 0.000 1.024 240 K CA 0.686 57.003 56.287 0.050 0.000 0.748 240 K CB -2.611 29.905 32.500 0.027 0.000 1.247 240 K HN 0.316 nan 8.250 nan 0.000 0.482 241 V N 1.898 121.860 119.914 0.081 0.000 2.398 241 V HA 0.144 4.268 4.120 0.006 0.000 0.286 241 V C 0.139 176.309 176.094 0.125 0.000 1.026 241 V CA -0.747 61.588 62.300 0.057 0.000 0.868 241 V CB 1.461 33.295 31.823 0.018 0.000 0.982 241 V HN 0.373 nan 8.190 nan 0.000 0.443 242 N N 4.656 123.372 118.700 0.028 0.000 2.406 242 N HA 0.203 4.946 4.740 0.006 0.000 0.269 242 N C -0.599 174.882 175.510 -0.048 0.000 1.210 242 N CA -0.037 52.992 53.050 -0.036 0.000 0.966 242 N CB -0.120 38.321 38.487 -0.076 0.000 1.293 242 N HN 0.638 nan 8.380 nan 0.000 0.491 243 Y N 0.127 120.346 120.300 -0.135 0.000 2.480 243 Y HA 0.881 5.435 4.550 0.006 0.000 0.323 243 Y C 0.593 176.247 175.900 -0.410 0.000 1.267 243 Y CA -1.636 56.344 58.100 -0.200 0.000 1.336 243 Y CB 0.708 39.167 38.460 -0.001 0.000 1.361 243 Y HN 0.210 nan 8.280 nan 0.000 0.518 244 G N 0.063 108.494 108.800 -0.616 0.000 2.731 244 G HA2 0.541 4.505 3.960 0.006 0.000 0.298 244 G HA3 0.541 4.505 3.960 0.006 0.000 0.298 244 G C -2.267 172.410 174.900 -0.372 0.000 1.424 244 G CA -0.918 43.748 45.100 -0.723 0.000 1.029 244 G HN 0.664 nan 8.290 nan 0.000 0.518 245 V N 1.167 120.963 119.914 -0.197 0.000 2.417 245 V HA 0.841 4.965 4.120 0.006 0.000 0.291 245 V C 0.348 176.456 176.094 0.023 0.000 1.024 245 V CA -0.353 61.904 62.300 -0.072 0.000 0.861 245 V CB 1.237 32.919 31.823 -0.234 0.000 0.985 245 V HN 0.952 nan 8.190 nan 0.000 0.436 246 T N 2.705 117.316 114.554 0.095 0.000 2.762 246 T HA 0.521 4.874 4.350 0.006 0.000 0.301 246 T C -0.565 174.145 174.700 0.018 0.000 1.299 246 T CA -0.363 61.772 62.100 0.057 0.000 1.005 246 T CB 1.781 70.695 68.868 0.076 0.000 1.377 246 T HN 0.338 nan 8.240 nan 0.000 0.504 247 V N 2.622 122.529 119.914 -0.011 0.000 3.083 247 V HA 0.114 4.237 4.120 0.006 0.000 0.303 247 V C 0.925 176.984 176.094 -0.059 0.000 1.151 247 V CA 0.244 62.527 62.300 -0.028 0.000 1.275 247 V CB -0.154 31.648 31.823 -0.034 0.000 0.950 247 V HN 0.675 nan 8.190 nan 0.000 0.506 248 L N 5.970 127.157 121.223 -0.061 0.000 2.436 248 L HA 0.318 4.661 4.340 0.006 0.000 0.265 248 L C -1.709 175.070 176.870 -0.153 0.000 1.168 248 L CA -1.436 53.337 54.840 -0.111 0.000 0.815 248 L CB 0.871 42.900 42.059 -0.049 0.000 1.109 248 L HN 0.534 nan 8.230 nan 0.000 0.462 249 P HA 0.068 nan 4.420 nan 0.000 0.271 249 P C -0.763 176.482 177.300 -0.091 0.000 1.233 249 P CA -0.374 62.519 63.100 -0.345 0.000 0.789 249 P CB 0.321 31.572 31.700 -0.750 0.000 0.951 250 T N -1.808 112.758 114.554 0.020 0.000 2.918 250 T HA 0.576 4.930 4.350 0.006 0.000 0.283 250 T C -0.746 174.162 174.700 0.346 0.000 1.001 250 T CA -0.500 61.694 62.100 0.155 0.000 1.041 250 T CB 0.613 69.511 68.868 0.050 0.000 1.028 250 T HN 0.264 nan 8.240 nan 0.000 0.511 251 F N 1.722 121.724 119.950 0.087 0.000 2.518 251 F HA 0.455 4.986 4.527 0.006 0.000 0.323 251 F C 0.458 176.207 175.800 -0.084 0.000 1.129 251 F CA -1.406 56.563 58.000 -0.051 0.000 0.920 251 F CB 1.282 40.163 39.000 -0.198 0.000 1.160 251 F HN 0.812 nan 8.300 nan 0.000 0.440 252 K N 4.516 124.505 120.400 -0.686 0.000 3.071 252 K HA -0.233 4.091 4.320 0.006 0.000 0.262 252 K C 0.937 177.396 176.600 -0.235 0.000 0.977 252 K CA 0.938 56.910 56.287 -0.526 0.000 0.721 252 K CB -1.809 30.278 32.500 -0.688 0.000 1.293 252 K HN 1.399 nan 8.250 nan 0.000 0.475 253 G N -0.554 108.162 108.800 -0.140 0.000 2.184 253 G HA2 -0.305 3.658 3.960 0.006 0.000 0.264 253 G HA3 -0.305 3.658 3.960 0.006 0.000 0.264 253 G C -0.113 174.762 174.900 -0.041 0.000 0.975 253 G CA 0.585 45.641 45.100 -0.074 0.000 0.642 253 G HN 0.331 nan 8.290 nan 0.000 0.536 254 Q N 0.794 120.578 119.800 -0.027 0.000 2.282 254 Q HA 0.499 4.842 4.340 0.006 0.000 0.260 254 Q C -2.395 173.640 176.000 0.058 0.000 0.964 254 Q CA -2.486 53.322 55.803 0.010 0.000 0.880 254 Q CB 2.035 30.778 28.738 0.009 0.000 1.286 254 Q HN 0.314 nan 8.270 nan 0.000 0.445 255 P HA 0.052 nan 4.420 nan 0.000 0.271 255 P C -0.586 176.753 177.300 0.064 0.000 1.216 255 P CA -0.133 62.996 63.100 0.049 0.000 0.771 255 P CB 0.625 32.336 31.700 0.019 0.000 0.864 256 S N 3.524 119.287 115.700 0.106 0.000 2.555 256 S HA 0.018 4.492 4.470 0.006 0.000 0.293 256 S C 0.548 175.161 174.600 0.021 0.000 1.248 256 S CA -0.102 58.156 58.200 0.097 0.000 1.096 256 S CB -0.409 62.915 63.200 0.207 0.000 0.881 256 S HN 0.267 nan 8.310 nan 0.000 0.498 257 K N 5.077 125.450 120.400 -0.046 0.000 2.219 257 K HA 0.229 4.553 4.320 0.006 0.000 0.280 257 K C -2.561 174.020 176.600 -0.032 0.000 1.104 257 K CA -1.626 54.634 56.287 -0.045 0.000 0.925 257 K CB 0.278 32.725 32.500 -0.088 0.000 1.261 257 K HN 0.367 nan 8.250 nan 0.000 0.445 258 P HA 0.172 nan 4.420 nan 0.000 0.281 258 P C -0.710 176.795 177.300 0.343 0.000 1.249 258 P CA -0.594 62.606 63.100 0.166 0.000 0.810 258 P CB 0.575 32.332 31.700 0.094 0.000 1.008 259 F N 1.663 121.886 119.950 0.456 0.000 2.424 259 F HA 0.210 4.740 4.527 0.005 0.000 0.356 259 F C 0.472 176.540 175.800 0.447 0.000 1.110 259 F CA -1.046 57.249 58.000 0.491 0.000 1.161 259 F CB 0.752 40.108 39.000 0.593 0.000 1.115 259 F HN -0.034 nan 8.300 nan 0.000 0.507 260 V N 5.219 125.509 119.914 0.627 0.000 2.509 260 V HA 0.843 4.966 4.120 0.006 0.000 0.284 260 V C -0.030 176.322 176.094 0.429 0.000 1.047 260 V CA -0.121 62.447 62.300 0.447 0.000 0.952 260 V CB 1.064 33.085 31.823 0.330 0.000 0.988 260 V HN 0.804 nan 8.190 nan 0.000 0.469 261 G N 4.504 113.518 108.800 0.358 0.000 2.524 261 G HA2 0.591 4.554 3.960 0.006 0.000 0.310 261 G HA3 0.591 4.554 3.960 0.006 0.000 0.310 261 G C -1.374 173.617 174.900 0.152 0.000 1.279 261 G CA -0.549 44.758 45.100 0.345 0.000 0.974 261 G HN 0.848 nan 8.290 nan 0.000 0.484 262 V N 2.834 122.763 119.914 0.026 0.000 2.277 262 V HA 0.223 4.346 4.120 0.006 0.000 0.269 262 V C 0.407 176.480 176.094 -0.036 0.000 1.036 262 V CA -0.716 61.508 62.300 -0.126 0.000 0.821 262 V CB 0.615 32.209 31.823 -0.382 0.000 1.052 262 V HN 0.764 nan 8.190 nan 0.000 0.462 263 L N 5.175 126.392 121.223 -0.010 0.000 2.640 263 L HA 0.179 4.523 4.340 0.006 0.000 0.280 263 L C 0.332 177.216 176.870 0.022 0.000 1.229 263 L CA 1.578 56.425 54.840 0.013 0.000 0.919 263 L CB 0.334 42.404 42.059 0.017 0.000 1.168 263 L HN 0.669 nan 8.230 nan 0.000 0.496 264 S N 3.212 118.923 115.700 0.018 0.000 2.634 264 S HA 0.909 5.382 4.470 0.006 0.000 0.296 264 S C -0.729 173.760 174.600 -0.184 0.000 1.104 264 S CA -0.326 57.777 58.200 -0.161 0.000 0.920 264 S CB 1.837 64.709 63.200 -0.547 0.000 1.111 264 S HN 0.984 nan 8.310 nan 0.000 0.493 265 A N 0.817 123.435 122.820 -0.337 0.000 2.304 265 A HA 0.816 5.140 4.320 0.006 0.000 0.314 265 A C 0.158 177.616 177.584 -0.209 0.000 1.187 265 A CA -0.545 51.115 52.037 -0.629 0.000 0.810 265 A CB 0.636 19.185 19.000 -0.751 0.000 1.183 265 A HN 0.922 nan 8.150 nan 0.000 0.487 266 G N 0.502 109.283 108.800 -0.031 0.000 2.537 266 G HA2 0.606 4.569 3.960 0.006 0.000 0.323 266 G HA3 0.606 4.569 3.960 0.006 0.000 0.323 266 G C -1.048 173.848 174.900 -0.006 0.000 1.207 266 G CA -0.607 44.562 45.100 0.115 0.000 0.976 266 G HN 0.566 nan 8.290 nan 0.000 0.487 267 I N 1.300 121.880 120.570 0.018 0.000 2.354 267 I HA 0.188 4.361 4.170 0.006 0.000 0.286 267 I C 0.109 176.241 176.117 0.025 0.000 1.007 267 I CA -0.858 60.445 61.300 0.006 0.000 1.167 267 I CB 1.548 39.555 38.000 0.013 0.000 1.320 267 I HN 0.343 nan 8.210 nan 0.000 0.458 268 N N 4.868 123.582 118.700 0.023 0.000 2.315 268 N HA -0.057 4.687 4.740 0.006 0.000 0.270 268 N C 1.157 176.669 175.510 0.004 0.000 1.329 268 N CA 0.628 53.706 53.050 0.046 0.000 0.860 268 N CB 1.117 39.598 38.487 -0.009 0.000 1.095 268 N HN 0.799 nan 8.380 nan 0.000 0.487 269 A N 4.198 127.025 122.820 0.011 0.000 2.076 269 A HA -0.075 4.248 4.320 0.006 0.000 0.220 269 A C 1.821 179.387 177.584 -0.030 0.000 1.160 269 A CA 1.697 53.732 52.037 -0.004 0.000 0.653 269 A CB -0.467 18.535 19.000 0.004 0.000 0.801 269 A HN 0.774 nan 8.150 nan 0.000 0.455 270 A N -0.727 122.059 122.820 -0.057 0.000 2.259 270 A HA 0.361 4.684 4.320 0.006 0.000 0.208 270 A C 1.178 178.722 177.584 -0.067 0.000 1.201 270 A CA 0.590 52.584 52.037 -0.072 0.000 0.824 270 A CB -0.460 18.474 19.000 -0.111 0.000 0.838 270 A HN 0.343 nan 8.150 nan 0.000 0.485 271 S N 0.581 116.249 115.700 -0.053 0.000 2.523 271 S HA 0.397 4.871 4.470 0.006 0.000 0.275 271 S C -1.335 173.246 174.600 -0.032 0.000 1.281 271 S CA -1.311 56.860 58.200 -0.048 0.000 1.050 271 S CB 0.977 64.152 63.200 -0.042 0.000 0.937 271 S HN 0.282 nan 8.310 nan 0.000 0.492 272 P HA 0.119 nan 4.420 nan 0.000 0.228 272 P C -0.233 177.062 177.300 -0.009 0.000 1.166 272 P CA 0.431 63.519 63.100 -0.020 0.000 0.812 272 P CB 0.026 31.713 31.700 -0.022 0.000 0.857 273 N N 0.486 119.180 118.700 -0.010 0.000 2.575 273 N HA 0.092 4.835 4.740 0.006 0.000 0.275 273 N C 0.968 176.484 175.510 0.010 0.000 1.202 273 N CA -0.130 52.923 53.050 0.005 0.000 0.945 273 N CB -0.215 38.273 38.487 0.001 0.000 1.247 273 N HN 0.169 nan 8.380 nan 0.000 0.510 274 K N 0.474 120.880 120.400 0.009 0.000 2.152 274 K HA -0.106 4.218 4.320 0.006 0.000 0.206 274 K C 1.171 177.793 176.600 0.037 0.000 1.048 274 K CA 0.934 57.231 56.287 0.017 0.000 0.933 274 K CB 0.302 32.809 32.500 0.011 0.000 0.721 274 K HN 0.290 nan 8.250 nan 0.000 0.447 275 E N 0.479 120.705 120.200 0.044 0.000 2.190 275 E HA -0.045 4.308 4.350 0.006 0.000 0.191 275 E C 2.016 178.671 176.600 0.092 0.000 0.978 275 E CA 0.314 56.750 56.400 0.061 0.000 0.839 275 E CB 0.137 29.868 29.700 0.052 0.000 0.787 275 E HN 0.100 nan 8.360 nan 0.000 0.473 276 L N 0.985 122.267 121.223 0.098 0.000 2.042 276 L HA -0.214 4.130 4.340 0.006 0.000 0.210 276 L C 2.407 179.334 176.870 0.095 0.000 1.076 276 L CA 1.910 56.849 54.840 0.166 0.000 0.749 276 L CB -0.827 41.315 42.059 0.138 0.000 0.893 276 L HN 0.037 nan 8.230 nan 0.000 0.432 277 A N -0.216 122.628 122.820 0.040 0.000 1.835 277 A HA -0.285 4.039 4.320 0.006 0.000 0.215 277 A C 2.362 180.016 177.584 0.117 0.000 1.199 277 A CA 1.997 54.062 52.037 0.047 0.000 0.615 277 A CB -0.699 18.327 19.000 0.043 0.000 0.838 277 A HN 0.394 nan 8.150 nan 0.000 0.444 278 K N 0.002 120.475 120.400 0.122 0.000 2.097 278 K HA -0.284 4.040 4.320 0.006 0.000 0.214 278 K C 1.745 178.371 176.600 0.044 0.000 1.052 278 K CA 2.291 58.656 56.287 0.130 0.000 0.932 278 K CB -0.297 32.266 32.500 0.105 0.000 0.716 278 K HN 0.636 nan 8.250 nan 0.000 0.455 279 E N -0.839 119.419 120.200 0.097 0.000 2.216 279 E HA -0.122 4.232 4.350 0.006 0.000 0.192 279 E C 1.745 178.451 176.600 0.177 0.000 0.988 279 E CA 0.803 57.288 56.400 0.141 0.000 0.834 279 E CB -0.118 29.705 29.700 0.206 0.000 0.772 279 E HN 0.398 nan 8.360 nan 0.000 0.479 280 F N 0.944 120.846 119.950 -0.080 0.000 2.206 280 F HA -0.060 4.470 4.527 0.006 0.000 0.298 280 F C 1.617 177.391 175.800 -0.043 0.000 1.090 280 F CA 1.096 58.921 58.000 -0.292 0.000 1.323 280 F CB 0.150 38.666 39.000 -0.806 0.000 1.028 280 F HN -0.104 nan 8.300 nan 0.000 0.492 281 L N -0.377 120.787 121.223 -0.098 0.000 2.168 281 L HA -0.008 4.336 4.340 0.006 0.000 0.203 281 L C 2.368 179.075 176.870 -0.272 0.000 1.078 281 L CA 0.916 55.638 54.840 -0.197 0.000 0.780 281 L CB -0.745 41.249 42.059 -0.108 0.000 0.939 281 L HN -0.001 nan 8.230 nan 0.000 0.451 282 E N 0.493 120.487 120.200 -0.344 0.000 2.106 282 E HA -0.143 4.211 4.350 0.006 0.000 0.192 282 E C 1.142 177.786 176.600 0.073 0.000 0.984 282 E CA 1.243 57.425 56.400 -0.364 0.000 0.806 282 E CB 0.051 29.397 29.700 -0.589 0.000 0.750 282 E HN 0.582 nan 8.360 nan 0.000 0.458 283 N N -1.848 116.911 118.700 0.098 0.000 2.181 283 N HA 0.053 4.796 4.740 0.006 0.000 0.207 283 N C 0.515 176.132 175.510 0.179 0.000 1.182 283 N CA -0.037 53.128 53.050 0.191 0.000 0.893 283 N CB 0.616 39.268 38.487 0.276 0.000 1.032 283 N HN 0.012 nan 8.380 nan 0.000 0.513 284 Y N -0.153 120.063 120.300 -0.140 0.000 2.736 284 Y HA 0.277 4.830 4.550 0.006 0.000 0.272 284 Y C 1.613 177.303 175.900 -0.351 0.000 1.118 284 Y CA -0.201 57.767 58.100 -0.219 0.000 1.248 284 Y CB -0.134 38.190 38.460 -0.227 0.000 1.437 284 Y HN -0.090 nan 8.280 nan 0.000 0.481 285 L N -0.338 120.663 121.223 -0.370 0.000 2.022 285 L HA 0.036 4.380 4.340 0.006 0.000 0.204 285 L C 1.041 177.829 176.870 -0.137 0.000 1.076 285 L CA 1.471 56.131 54.840 -0.299 0.000 0.749 285 L CB -0.644 41.239 42.059 -0.294 0.000 0.903 285 L HN 0.056 nan 8.230 nan 0.000 0.439 286 L N 1.116 122.288 121.223 -0.086 0.000 3.062 286 L HA 0.076 4.419 4.340 0.006 0.000 0.264 286 L C 0.309 177.137 176.870 -0.070 0.000 1.242 286 L CA 0.590 55.408 54.840 -0.037 0.000 1.072 286 L CB -1.907 40.191 42.059 0.065 0.000 1.420 286 L HN 0.467 nan 8.230 nan 0.000 0.412 287 T N -7.052 107.434 114.554 -0.114 0.000 2.912 287 T HA 0.277 4.631 4.350 0.006 0.000 0.288 287 T C 0.941 175.519 174.700 -0.205 0.000 1.030 287 T CA -0.892 61.122 62.100 -0.142 0.000 1.020 287 T CB 1.673 70.448 68.868 -0.154 0.000 1.056 287 T HN -0.014 nan 8.240 nan 0.000 0.480 288 D N 0.637 120.906 120.400 -0.218 0.000 2.158 288 D HA -0.149 4.495 4.640 0.006 0.000 0.197 288 D C 1.540 177.574 176.300 -0.442 0.000 0.995 288 D CA 1.536 55.324 54.000 -0.353 0.000 0.846 288 D CB 0.159 40.833 40.800 -0.211 0.000 0.941 288 D HN 0.847 nan 8.370 nan 0.000 0.456 289 E N -0.398 119.638 120.200 -0.273 0.000 2.371 289 E HA -0.005 4.349 4.350 0.006 0.000 0.194 289 E C 1.973 178.454 176.600 -0.198 0.000 1.012 289 E CA 0.534 56.801 56.400 -0.222 0.000 0.860 289 E CB 0.119 29.725 29.700 -0.157 0.000 0.811 289 E HN 0.235 nan 8.360 nan 0.000 0.502 290 G N 0.603 109.281 108.800 -0.202 0.000 2.408 290 G HA2 -0.157 3.806 3.960 0.006 0.000 0.213 290 G HA3 -0.157 3.806 3.960 0.006 0.000 0.213 290 G C 1.458 176.277 174.900 -0.135 0.000 1.177 290 G CA 0.065 45.077 45.100 -0.147 0.000 0.802 290 G HN 0.135 nan 8.290 nan 0.000 0.533 291 L N 0.193 121.303 121.223 -0.188 0.000 2.079 291 L HA -0.079 4.264 4.340 0.006 0.000 0.210 291 L C 2.777 179.589 176.870 -0.097 0.000 1.081 291 L CA 1.246 56.018 54.840 -0.113 0.000 0.752 291 L CB -0.362 41.639 42.059 -0.096 0.000 0.896 291 L HN 0.294 nan 8.230 nan 0.000 0.433 292 E N 0.044 120.050 120.200 -0.323 0.000 2.051 292 E HA -0.220 4.133 4.350 0.006 0.000 0.192 292 E C 2.315 178.906 176.600 -0.014 0.000 0.991 292 E CA 1.196 57.503 56.400 -0.154 0.000 0.799 292 E CB -0.097 29.452 29.700 -0.252 0.000 0.748 292 E HN 0.474 nan 8.360 nan 0.000 0.449 293 A N 0.433 123.227 122.820 -0.042 0.000 1.908 293 A HA -0.184 4.139 4.320 0.006 0.000 0.218 293 A C 2.411 180.001 177.584 0.010 0.000 1.181 293 A CA 1.553 53.587 52.037 -0.006 0.000 0.627 293 A CB -0.676 18.322 19.000 -0.003 0.000 0.818 293 A HN 0.175 nan 8.150 nan 0.000 0.445 294 V N 0.223 120.142 119.914 0.007 0.000 2.427 294 V HA -0.252 3.871 4.120 0.006 0.000 0.248 294 V C 2.264 178.373 176.094 0.025 0.000 1.051 294 V CA 2.185 64.487 62.300 0.004 0.000 1.048 294 V CB -1.209 30.611 31.823 -0.005 0.000 0.666 294 V HN 0.724 nan 8.190 nan 0.000 0.456 295 N N 0.172 118.917 118.700 0.075 0.000 2.166 295 N HA -0.177 4.567 4.740 0.006 0.000 0.186 295 N C 1.747 177.311 175.510 0.090 0.000 1.019 295 N CA 0.864 53.983 53.050 0.116 0.000 0.856 295 N CB 0.016 38.641 38.487 0.231 0.000 0.993 295 N HN 0.276 nan 8.380 nan 0.000 0.426 296 K N 0.358 120.801 120.400 0.071 0.000 2.362 296 K HA -0.101 4.223 4.320 0.006 0.000 0.200 296 K C 1.016 177.632 176.600 0.027 0.000 1.046 296 K CA 0.795 57.115 56.287 0.056 0.000 0.952 296 K CB -0.185 32.341 32.500 0.043 0.000 0.753 296 K HN 0.369 nan 8.250 nan 0.000 0.466 297 D N 0.445 120.845 120.400 0.001 0.000 2.214 297 D HA -0.007 4.637 4.640 0.006 0.000 0.217 297 D C -0.363 175.910 176.300 -0.044 0.000 0.973 297 D CA 1.015 54.985 54.000 -0.050 0.000 0.880 297 D CB 0.438 41.176 40.800 -0.103 0.000 1.031 297 D HN -0.146 nan 8.370 nan 0.000 0.468 298 K N -0.188 120.199 120.400 -0.023 0.000 2.656 298 K HA 0.376 4.700 4.320 0.006 0.000 0.253 298 K C -2.743 173.875 176.600 0.029 0.000 1.002 298 K CA -2.049 54.243 56.287 0.008 0.000 0.880 298 K CB 2.349 34.846 32.500 -0.005 0.000 1.232 298 K HN -0.149 nan 8.250 nan 0.000 0.456 299 P HA -0.114 nan 4.420 nan 0.000 0.257 299 P C 0.207 177.484 177.300 -0.039 0.000 1.153 299 P CA 0.547 63.635 63.100 -0.021 0.000 0.762 299 P CB 0.463 32.074 31.700 -0.149 0.000 0.743 300 L N 2.215 123.450 121.223 0.021 0.000 2.270 300 L HA 0.136 4.480 4.340 0.006 0.000 0.210 300 L C 1.673 178.559 176.870 0.027 0.000 1.104 300 L CA 1.286 56.156 54.840 0.050 0.000 0.804 300 L CB -0.642 41.466 42.059 0.082 0.000 0.937 300 L HN 0.751 nan 8.230 nan 0.000 0.450 301 G N -0.177 108.608 108.800 -0.025 0.000 2.516 301 G HA2 -0.204 3.760 3.960 0.006 0.000 0.220 301 G HA3 -0.204 3.760 3.960 0.006 0.000 0.220 301 G C -0.146 174.776 174.900 0.036 0.000 1.165 301 G CA -0.291 44.798 45.100 -0.019 0.000 1.013 301 G HN 0.327 nan 8.290 nan 0.000 0.590 302 A N 1.087 123.942 122.820 0.058 0.000 2.915 302 A HA 0.666 4.990 4.320 0.006 0.000 0.292 302 A C 1.241 178.873 177.584 0.079 0.000 1.632 302 A CA 0.723 52.798 52.037 0.063 0.000 1.337 302 A CB -1.154 17.893 19.000 0.080 0.000 1.111 302 A HN 2.287 nan 8.150 nan 0.000 0.569 303 V N -0.724 119.235 119.914 0.076 0.000 3.388 303 V HA 0.197 4.321 4.120 0.006 0.000 0.301 303 V C 1.365 177.543 176.094 0.140 0.000 1.160 303 V CA 0.748 63.112 62.300 0.108 0.000 1.277 303 V CB -0.096 31.836 31.823 0.182 0.000 1.018 303 V HN 0.903 nan 8.190 nan 0.000 0.504 304 A N 2.008 124.869 122.820 0.069 0.000 2.044 304 A HA 0.326 4.649 4.320 0.006 0.000 0.213 304 A C 1.170 178.744 177.584 -0.017 0.000 1.169 304 A CA 0.204 52.270 52.037 0.047 0.000 0.724 304 A CB -0.349 18.529 19.000 -0.204 0.000 0.840 304 A HN 0.921 nan 8.150 nan 0.000 0.463 305 L N 1.891 123.093 121.223 -0.035 0.000 2.600 305 L HA 0.059 4.403 4.340 0.006 0.000 0.278 305 L C 1.303 178.101 176.870 -0.120 0.000 1.139 305 L CA 0.142 54.911 54.840 -0.118 0.000 0.933 305 L CB -0.075 41.962 42.059 -0.038 0.000 1.266 305 L HN 0.281 nan 8.230 nan 0.000 0.471 306 K N 1.551 121.686 120.400 -0.441 0.000 2.049 306 K HA -0.301 4.022 4.320 0.006 0.000 0.219 306 K C 1.874 178.436 176.600 -0.063 0.000 1.056 306 K CA 2.122 58.127 56.287 -0.470 0.000 0.946 306 K CB -0.770 31.414 32.500 -0.528 0.000 0.723 306 K HN 0.848 nan 8.250 nan 0.000 0.453 307 S N 0.736 116.406 115.700 -0.049 0.000 2.374 307 S HA -0.225 4.248 4.470 0.006 0.000 0.227 307 S C 2.066 176.750 174.600 0.140 0.000 1.037 307 S CA 1.416 59.635 58.200 0.032 0.000 1.024 307 S CB -0.698 62.503 63.200 0.002 0.000 0.861 307 S HN 0.313 nan 8.310 nan 0.000 0.456 308 Y N 2.100 122.394 120.300 -0.011 0.000 2.337 308 Y HA 0.163 4.717 4.550 0.006 0.000 0.293 308 Y C 2.429 178.367 175.900 0.064 0.000 1.123 308 Y CA 0.715 58.826 58.100 0.019 0.000 1.201 308 Y CB -0.384 38.080 38.460 0.007 0.000 1.011 308 Y HN 0.148 nan 8.280 nan 0.000 0.545 309 E N 0.481 120.749 120.200 0.113 0.000 2.208 309 E HA -0.166 4.187 4.350 0.006 0.000 0.193 309 E C 1.862 178.501 176.600 0.064 0.000 0.988 309 E CA 0.839 57.292 56.400 0.089 0.000 0.828 309 E CB 0.102 30.008 29.700 0.343 0.000 0.763 309 E HN 0.568 nan 8.360 nan 0.000 0.478 310 E N 0.542 120.799 120.200 0.095 0.000 2.110 310 E HA -0.167 4.187 4.350 0.006 0.000 0.193 310 E C 1.316 177.932 176.600 0.026 0.000 0.988 310 E CA 1.393 57.836 56.400 0.071 0.000 0.804 310 E CB 0.070 29.816 29.700 0.077 0.000 0.745 310 E HN 0.357 nan 8.360 nan 0.000 0.458 311 E N -0.499 119.705 120.200 0.008 0.000 2.451 311 E HA 0.068 4.421 4.350 0.006 0.000 0.194 311 E C 1.233 177.789 176.600 -0.074 0.000 1.027 311 E CA -0.043 56.352 56.400 -0.009 0.000 0.914 311 E CB 0.352 30.073 29.700 0.035 0.000 1.054 311 E HN 0.242 nan 8.360 nan 0.000 0.461 312 L N -0.181 120.969 121.223 -0.121 0.000 2.653 312 L HA 0.310 4.653 4.340 0.006 0.000 0.230 312 L C 2.224 179.055 176.870 -0.064 0.000 1.055 312 L CA 0.735 55.479 54.840 -0.160 0.000 0.880 312 L CB 0.200 42.065 42.059 -0.323 0.000 1.195 312 L HN 0.254 nan 8.230 nan 0.000 0.492 313 A N -0.294 122.503 122.820 -0.039 0.000 2.121 313 A HA -0.114 4.210 4.320 0.006 0.000 0.218 313 A C 1.667 179.241 177.584 -0.018 0.000 1.154 313 A CA 1.047 53.075 52.037 -0.016 0.000 0.679 313 A CB -0.136 18.860 19.000 -0.007 0.000 0.795 313 A HN 0.104 nan 8.150 nan 0.000 0.458 314 K N 0.977 121.364 120.400 -0.022 0.000 2.487 314 K HA 0.046 4.370 4.320 0.006 0.000 0.192 314 K C -0.088 176.492 176.600 -0.034 0.000 1.027 314 K CA 0.008 56.281 56.287 -0.023 0.000 1.054 314 K CB -0.222 32.268 32.500 -0.017 0.000 0.824 314 K HN 0.543 nan 8.250 nan 0.000 0.510 315 D N 1.228 121.606 120.400 -0.037 0.000 2.232 315 D HA 0.092 4.735 4.640 0.006 0.000 0.242 315 D C -1.690 174.568 176.300 -0.070 0.000 1.093 315 D CA -2.147 51.819 54.000 -0.056 0.000 0.845 315 D CB 2.018 42.792 40.800 -0.044 0.000 1.124 315 D HN -0.152 nan 8.370 nan 0.000 0.467 316 P HA -0.188 nan 4.420 nan 0.000 0.216 316 P C 1.141 178.357 177.300 -0.141 0.000 1.153 316 P CA 1.124 64.157 63.100 -0.112 0.000 0.858 316 P CB 0.257 31.878 31.700 -0.133 0.000 0.789 317 R N -0.815 119.527 120.500 -0.263 0.000 2.127 317 R HA -0.063 4.280 4.340 0.006 0.000 0.238 317 R C 2.237 178.516 176.300 -0.034 0.000 1.134 317 R CA 1.081 56.916 56.100 -0.441 0.000 0.975 317 R CB -0.905 28.667 30.300 -1.213 0.000 0.865 317 R HN 0.257 nan 8.270 nan 0.000 0.447 318 I N 0.835 121.440 120.570 0.058 0.000 2.480 318 I HA -0.030 4.143 4.170 0.006 0.000 0.251 318 I C 2.558 178.720 176.117 0.074 0.000 1.124 318 I CA 0.737 62.136 61.300 0.163 0.000 1.444 318 I CB -1.345 36.721 38.000 0.110 0.000 1.098 318 I HN 0.060 nan 8.210 nan 0.000 0.428 319 A N 1.177 124.007 122.820 0.016 0.000 1.908 319 A HA -0.138 4.186 4.320 0.006 0.000 0.218 319 A C 2.539 180.128 177.584 0.008 0.000 1.181 319 A CA 2.079 54.116 52.037 -0.001 0.000 0.627 319 A CB -0.743 18.244 19.000 -0.022 0.000 0.818 319 A HN 0.387 nan 8.150 nan 0.000 0.445 320 A N -1.377 121.450 122.820 0.011 0.000 1.969 320 A HA -0.034 4.289 4.320 0.006 0.000 0.218 320 A C 2.270 179.885 177.584 0.052 0.000 1.169 320 A CA 2.137 54.185 52.037 0.019 0.000 0.635 320 A CB -1.115 17.889 19.000 0.007 0.000 0.810 320 A HN 0.419 nan 8.150 nan 0.000 0.445 321 T N -0.096 114.519 114.554 0.101 0.000 2.746 321 T HA -0.109 4.244 4.350 0.006 0.000 0.267 321 T C 1.930 176.674 174.700 0.074 0.000 1.039 321 T CA 1.561 63.732 62.100 0.117 0.000 1.142 321 T CB -0.221 68.756 68.868 0.182 0.000 0.866 321 T HN 0.262 nan 8.240 nan 0.000 0.444 322 M N 0.923 120.555 119.600 0.053 0.000 2.254 322 M HA 0.054 4.538 4.480 0.006 0.000 0.265 322 M C 2.093 178.395 176.300 0.003 0.000 1.066 322 M CA 1.220 56.532 55.300 0.020 0.000 1.123 322 M CB -0.961 31.634 32.600 -0.008 0.000 1.388 322 M HN 0.329 nan 8.290 nan 0.000 0.425 323 E N 0.113 120.317 120.200 0.005 0.000 2.072 323 E HA -0.159 4.195 4.350 0.006 0.000 0.191 323 E C 1.780 178.385 176.600 0.009 0.000 0.985 323 E CA 1.182 57.580 56.400 -0.003 0.000 0.801 323 E CB -0.116 29.581 29.700 -0.006 0.000 0.750 323 E HN 0.585 nan 8.360 nan 0.000 0.452 324 N N 0.159 118.873 118.700 0.023 0.000 2.058 324 N HA -0.168 4.575 4.740 0.006 0.000 0.191 324 N C 1.829 177.370 175.510 0.051 0.000 1.037 324 N CA 1.119 54.188 53.050 0.032 0.000 0.848 324 N CB -0.095 38.414 38.487 0.036 0.000 1.021 324 N HN 0.103 nan 8.380 nan 0.000 0.422 325 A N 0.430 123.289 122.820 0.065 0.000 1.972 325 A HA -0.218 4.106 4.320 0.006 0.000 0.219 325 A C 2.119 179.739 177.584 0.060 0.000 1.169 325 A CA 1.345 53.437 52.037 0.092 0.000 0.635 325 A CB -0.538 18.523 19.000 0.101 0.000 0.810 325 A HN 0.233 nan 8.150 nan 0.000 0.446 326 Q N -0.075 119.736 119.800 0.018 0.000 2.050 326 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 326 Q C 1.913 177.921 176.000 0.014 0.000 0.980 326 Q CA 2.124 57.923 55.803 -0.007 0.000 0.840 326 Q CB -0.282 28.440 28.738 -0.027 0.000 0.898 326 Q HN 0.490 nan 8.270 nan 0.000 0.424 327 K N -0.479 119.934 120.400 0.021 0.000 2.283 327 K HA 0.072 4.396 4.320 0.006 0.000 0.202 327 K C 0.765 177.388 176.600 0.039 0.000 1.048 327 K CA 0.862 57.162 56.287 0.022 0.000 0.948 327 K CB -0.453 32.058 32.500 0.018 0.000 0.742 327 K HN 0.322 nan 8.250 nan 0.000 0.458 328 G N -0.762 108.079 108.800 0.068 0.000 2.641 328 G HA2 0.267 4.230 3.960 0.006 0.000 0.239 328 G HA3 0.267 4.230 3.960 0.006 0.000 0.239 328 G C -0.997 173.987 174.900 0.140 0.000 1.402 328 G CA -0.399 44.764 45.100 0.104 0.000 1.046 328 G HN 0.122 nan 8.290 nan 0.000 0.565 329 E N -1.464 118.874 120.200 0.229 0.000 2.343 329 E HA 0.374 4.727 4.350 0.006 0.000 0.270 329 E C -1.308 175.576 176.600 0.473 0.000 0.895 329 E CA -0.877 55.703 56.400 0.301 0.000 0.767 329 E CB 2.801 32.673 29.700 0.285 0.000 1.248 329 E HN 0.204 nan 8.360 nan 0.000 0.440 330 I N 3.267 124.067 120.570 0.382 0.000 2.471 330 I HA 0.094 4.267 4.170 0.006 0.000 0.286 330 I C 0.206 176.552 176.117 0.383 0.000 1.079 330 I CA 0.305 61.831 61.300 0.376 0.000 1.398 330 I CB 0.368 38.532 38.000 0.275 0.000 1.403 330 I HN 0.588 nan 8.210 nan 0.000 0.530 331 M N 9.923 129.675 119.600 0.253 0.000 2.250 331 M HA 0.139 4.623 4.480 0.006 0.000 0.337 331 M C -2.011 174.189 176.300 -0.167 0.000 1.161 331 M CA -1.125 53.994 55.300 -0.302 0.000 1.088 331 M CB -0.039 32.325 32.600 -0.392 0.000 1.639 331 M HN 0.420 nan 8.290 nan 0.000 0.447 332 P HA 0.154 nan 4.420 nan 0.000 0.276 332 P C -0.505 176.607 177.300 -0.315 0.000 1.252 332 P CA -0.221 62.583 63.100 -0.494 0.000 0.802 332 P CB 0.761 31.825 31.700 -1.059 0.000 1.035 333 N N 0.153 118.770 118.700 -0.138 0.000 2.368 333 N HA 0.050 4.793 4.740 0.006 0.000 0.178 333 N C 0.624 176.085 175.510 -0.082 0.000 1.021 333 N CA -0.015 53.009 53.050 -0.043 0.000 0.875 333 N CB -0.793 37.790 38.487 0.159 0.000 1.020 333 N HN 0.511 nan 8.380 nan 0.000 0.433 334 I N 0.824 121.356 120.570 -0.063 0.000 3.248 334 I HA -0.107 4.067 4.170 0.006 0.000 0.344 334 I C -1.399 174.625 176.117 -0.155 0.000 1.190 334 I CA -0.591 60.660 61.300 -0.082 0.000 1.489 334 I CB 0.128 38.006 38.000 -0.203 0.000 1.285 334 I HN 0.054 nan 8.210 nan 0.000 0.516 335 P HA -0.188 nan 4.420 nan 0.000 0.224 335 P C 0.743 177.975 177.300 -0.112 0.000 1.142 335 P CA 1.417 64.424 63.100 -0.153 0.000 0.778 335 P CB 0.026 31.653 31.700 -0.121 0.000 0.764 336 Q N -1.671 118.048 119.800 -0.136 0.000 2.344 336 Q HA 0.114 4.458 4.340 0.006 0.000 0.212 336 Q C 1.692 177.738 176.000 0.076 0.000 0.943 336 Q CA 0.448 56.203 55.803 -0.081 0.000 0.955 336 Q CB -0.453 28.132 28.738 -0.255 0.000 1.000 336 Q HN 0.165 nan 8.270 nan 0.000 0.488 337 M N -0.859 118.766 119.600 0.042 0.000 2.191 337 M HA -0.053 4.431 4.480 0.006 0.000 0.262 337 M C 1.997 178.454 176.300 0.261 0.000 1.083 337 M CA 1.381 56.766 55.300 0.141 0.000 1.154 337 M CB -0.991 31.638 32.600 0.049 0.000 1.344 337 M HN 0.301 nan 8.290 nan 0.000 0.431 338 S N 1.171 116.971 115.700 0.167 0.000 2.372 338 S HA -0.208 4.265 4.470 0.006 0.000 0.227 338 S C 2.100 176.827 174.600 0.212 0.000 1.044 338 S CA 1.692 59.993 58.200 0.170 0.000 1.050 338 S CB -1.165 62.045 63.200 0.015 0.000 0.901 338 S HN 0.451 nan 8.310 nan 0.000 0.447 339 A N 2.341 125.259 122.820 0.164 0.000 1.834 339 A HA 0.008 4.331 4.320 0.006 0.000 0.216 339 A C 1.909 179.641 177.584 0.247 0.000 1.203 339 A CA 1.734 53.878 52.037 0.178 0.000 0.621 339 A CB -1.487 17.602 19.000 0.148 0.000 0.841 339 A HN 0.548 nan 8.150 nan 0.000 0.446 340 F N -0.650 119.366 119.950 0.111 0.000 2.039 340 F HA -0.334 4.194 4.527 0.001 0.000 0.296 340 F C 2.120 177.901 175.800 -0.032 0.000 1.119 340 F CA 2.294 60.270 58.000 -0.039 0.000 1.211 340 F CB -1.022 37.853 39.000 -0.209 0.000 0.956 340 F HN 0.437 nan 8.300 nan 0.000 0.496 341 W N -1.021 120.106 121.300 -0.288 0.000 2.318 341 W HA -0.315 4.347 4.660 0.004 0.000 0.313 341 W C 2.619 179.005 176.519 -0.220 0.000 1.221 341 W CA 1.631 58.749 57.345 -0.380 0.000 1.266 341 W CB -1.073 28.348 29.460 -0.066 0.000 1.150 341 W HN 0.338 nan 8.180 nan 0.000 0.496 342 Y N 0.988 121.345 120.300 0.095 0.000 2.165 342 Y HA -0.297 4.261 4.550 0.014 0.000 0.286 342 Y C 2.273 178.168 175.900 -0.008 0.000 1.155 342 Y CA 2.239 60.366 58.100 0.045 0.000 1.164 342 Y CB -0.935 37.549 38.460 0.040 0.000 0.978 342 Y HN -0.075 nan 8.280 nan 0.000 0.513 343 A N -0.282 122.562 122.820 0.041 0.000 1.883 343 A HA -0.203 4.121 4.320 0.006 0.000 0.217 343 A C 2.258 179.734 177.584 -0.180 0.000 1.186 343 A CA 2.469 54.471 52.037 -0.060 0.000 0.624 343 A CB -1.361 17.641 19.000 0.003 0.000 0.822 343 A HN 0.371 nan 8.150 nan 0.000 0.444 344 V N -0.336 119.429 119.914 -0.249 0.000 2.548 344 V HA -0.159 3.965 4.120 0.006 0.000 0.249 344 V C 2.546 178.613 176.094 -0.044 0.000 1.055 344 V CA 1.774 63.983 62.300 -0.151 0.000 1.065 344 V CB -0.859 30.813 31.823 -0.251 0.000 0.681 344 V HN 0.543 nan 8.190 nan 0.000 0.462 345 R N 0.364 120.823 120.500 -0.068 0.000 2.073 345 R HA -0.163 4.180 4.340 0.006 0.000 0.234 345 R C 2.418 178.648 176.300 -0.118 0.000 1.134 345 R CA 2.186 58.257 56.100 -0.049 0.000 0.952 345 R CB -0.552 29.699 30.300 -0.082 0.000 0.850 345 R HN 0.535 nan 8.270 nan 0.000 0.433 346 T N 0.861 115.259 114.554 -0.259 0.000 2.708 346 T HA -0.137 4.217 4.350 0.006 0.000 0.266 346 T C 1.836 176.470 174.700 -0.110 0.000 1.037 346 T CA 1.446 63.407 62.100 -0.232 0.000 1.146 346 T CB -0.349 68.308 68.868 -0.351 0.000 0.865 346 T HN 0.426 nan 8.240 nan 0.000 0.435 347 A N 1.212 123.981 122.820 -0.084 0.000 1.841 347 A HA -0.110 4.214 4.320 0.006 0.000 0.216 347 A C 2.616 180.194 177.584 -0.010 0.000 1.199 347 A CA 1.862 53.880 52.037 -0.032 0.000 0.621 347 A CB -1.281 17.712 19.000 -0.011 0.000 0.835 347 A HN 0.320 nan 8.150 nan 0.000 0.445 348 V N 0.333 120.256 119.914 0.014 0.000 2.282 348 V HA -0.310 3.813 4.120 0.006 0.000 0.249 348 V C 2.463 178.563 176.094 0.010 0.000 1.057 348 V CA 2.228 64.549 62.300 0.036 0.000 1.032 348 V CB -0.700 31.179 31.823 0.093 0.000 0.645 348 V HN 0.564 nan 8.190 nan 0.000 0.447 349 I N 0.007 120.574 120.570 -0.005 0.000 2.252 349 I HA -0.192 3.981 4.170 0.006 0.000 0.245 349 I C 2.385 178.489 176.117 -0.021 0.000 1.102 349 I CA 1.387 62.677 61.300 -0.016 0.000 1.385 349 I CB -0.525 37.459 38.000 -0.027 0.000 1.064 349 I HN 0.369 nan 8.210 nan 0.000 0.414 350 N N 1.305 119.989 118.700 -0.026 0.000 2.080 350 N HA -0.113 4.631 4.740 0.006 0.000 0.189 350 N C 1.935 177.435 175.510 -0.017 0.000 1.036 350 N CA 1.715 54.752 53.050 -0.022 0.000 0.846 350 N CB -0.468 38.004 38.487 -0.024 0.000 1.015 350 N HN 0.311 nan 8.380 nan 0.000 0.423 351 A N 0.911 123.723 122.820 -0.014 0.000 1.883 351 A HA -0.043 4.281 4.320 0.006 0.000 0.217 351 A C 2.346 179.919 177.584 -0.018 0.000 1.186 351 A CA 2.215 54.245 52.037 -0.013 0.000 0.624 351 A CB -0.979 18.016 19.000 -0.008 0.000 0.822 351 A HN 0.341 nan 8.150 nan 0.000 0.444 352 A N 0.187 122.996 122.820 -0.019 0.000 1.858 352 A HA -0.086 4.238 4.320 0.006 0.000 0.216 352 A C 2.473 180.040 177.584 -0.030 0.000 1.190 352 A CA 2.371 54.391 52.037 -0.028 0.000 0.617 352 A CB -1.095 17.888 19.000 -0.030 0.000 0.827 352 A HN 1.141 nan 8.150 nan 0.000 0.443 353 S N -1.324 114.361 115.700 -0.025 0.000 2.547 353 S HA 0.274 4.748 4.470 0.006 0.000 0.235 353 S C 1.534 176.121 174.600 -0.021 0.000 0.980 353 S CA 1.278 59.464 58.200 -0.024 0.000 0.941 353 S CB -0.674 62.514 63.200 -0.020 0.000 0.763 353 S HN 2.046 nan 8.310 nan 0.000 0.532 354 G N 1.500 110.287 108.800 -0.021 0.000 2.184 354 G HA2 -0.295 3.669 3.960 0.006 0.000 0.264 354 G HA3 -0.295 3.669 3.960 0.006 0.000 0.264 354 G C 0.962 175.854 174.900 -0.013 0.000 0.975 354 G CA 0.319 45.408 45.100 -0.018 0.000 0.642 354 G HN 0.440 nan 8.290 nan 0.000 0.536 355 R N 0.025 120.518 120.500 -0.012 0.000 2.237 355 R HA 0.161 4.504 4.340 0.006 0.000 0.219 355 R C 1.373 177.670 176.300 -0.006 0.000 1.080 355 R CA 1.008 57.103 56.100 -0.008 0.000 0.995 355 R CB -0.091 30.204 30.300 -0.009 0.000 0.875 355 R HN 0.707 nan 8.270 nan 0.000 0.462 356 Q N -1.288 118.507 119.800 -0.007 0.000 2.615 356 Q HA 0.259 4.603 4.340 0.006 0.000 0.298 356 Q C -0.805 175.191 176.000 -0.005 0.000 1.023 356 Q CA -0.567 55.233 55.803 -0.004 0.000 0.768 356 Q CB 2.747 31.482 28.738 -0.005 0.000 1.500 356 Q HN 0.118 nan 8.270 nan 0.000 0.441 357 T N -2.822 111.731 114.554 -0.002 0.000 2.943 357 T HA 0.340 4.693 4.350 0.006 0.000 0.284 357 T C 1.114 175.814 174.700 0.000 0.000 1.015 357 T CA -0.626 61.473 62.100 -0.002 0.000 1.042 357 T CB 0.997 69.866 68.868 0.002 0.000 1.055 357 T HN 0.291 nan 8.240 nan 0.000 0.500 358 V N 1.464 121.379 119.914 0.001 0.000 2.332 358 V HA -0.127 3.997 4.120 0.006 0.000 0.248 358 V C 2.409 178.507 176.094 0.007 0.000 1.055 358 V CA 2.146 64.448 62.300 0.003 0.000 1.038 358 V CB -0.848 30.978 31.823 0.005 0.000 0.651 358 V HN 0.879 nan 8.190 nan 0.000 0.450 359 D N -0.055 120.351 120.400 0.009 0.000 2.123 359 D HA -0.037 4.607 4.640 0.006 0.000 0.200 359 D C 2.186 178.493 176.300 0.011 0.000 0.976 359 D CA 1.492 55.499 54.000 0.012 0.000 0.831 359 D CB -0.257 40.551 40.800 0.013 0.000 0.974 359 D HN 0.418 nan 8.370 nan 0.000 0.469 360 A N 0.788 123.614 122.820 0.009 0.000 1.854 360 A HA 0.068 4.392 4.320 0.006 0.000 0.214 360 A C 2.271 179.860 177.584 0.010 0.000 1.192 360 A CA 1.987 54.030 52.037 0.010 0.000 0.611 360 A CB -0.911 18.094 19.000 0.008 0.000 0.832 360 A HN 0.207 nan 8.150 nan 0.000 0.442 361 A N -0.109 122.714 122.820 0.006 0.000 1.865 361 A HA -0.129 4.195 4.320 0.006 0.000 0.217 361 A C 2.184 179.772 177.584 0.006 0.000 1.191 361 A CA 1.647 53.685 52.037 0.003 0.000 0.623 361 A CB -0.812 18.187 19.000 -0.003 0.000 0.826 361 A HN 0.467 nan 8.150 nan 0.000 0.444 362 L N -1.011 120.218 121.223 0.010 0.000 2.127 362 L HA -0.239 4.104 4.340 0.006 0.000 0.211 362 L C 3.065 179.945 176.870 0.016 0.000 1.089 362 L CA 1.016 55.864 54.840 0.015 0.000 0.757 362 L CB -0.535 41.533 42.059 0.014 0.000 0.899 362 L HN 0.520 nan 8.230 nan 0.000 0.434 363 A N -0.104 122.725 122.820 0.016 0.000 1.855 363 A HA -0.141 4.182 4.320 0.006 0.000 0.215 363 A C 2.560 180.159 177.584 0.025 0.000 1.191 363 A CA 1.530 53.579 52.037 0.020 0.000 0.613 363 A CB -0.769 18.242 19.000 0.019 0.000 0.829 363 A HN 0.384 nan 8.150 nan 0.000 0.442 364 A N 0.157 122.992 122.820 0.024 0.000 1.869 364 A HA -0.049 4.274 4.320 0.006 0.000 0.218 364 A C 2.572 180.180 177.584 0.040 0.000 1.203 364 A CA 3.125 55.181 52.037 0.032 0.000 0.638 364 A CB -1.432 17.584 19.000 0.027 0.000 0.831 364 A HN 1.368 nan 8.150 nan 0.000 0.450 365 A N -0.796 122.041 122.820 0.029 0.000 1.909 365 A HA -0.372 3.952 4.320 0.006 0.000 0.221 365 A C 2.250 179.864 177.584 0.051 0.000 1.223 365 A CA 2.714 54.769 52.037 0.030 0.000 0.658 365 A CB -0.835 18.169 19.000 0.008 0.000 0.831 365 A HN 0.792 nan 8.150 nan 0.000 0.462 366 Q N -1.552 118.273 119.800 0.042 0.000 1.969 366 Q HA -0.129 4.215 4.340 0.006 0.000 0.198 366 Q C 2.093 178.129 176.000 0.060 0.000 0.978 366 Q CA 2.184 58.016 55.803 0.049 0.000 0.830 366 Q CB -0.495 28.261 28.738 0.030 0.000 0.896 366 Q HN 0.533 nan 8.270 nan 0.000 0.431 367 T N 1.613 116.197 114.554 0.050 0.000 2.737 367 T HA -0.132 4.222 4.350 0.006 0.000 0.269 367 T C 1.472 176.207 174.700 0.058 0.000 1.040 367 T CA 1.429 63.559 62.100 0.050 0.000 1.142 367 T CB -0.330 68.562 68.868 0.041 0.000 0.861 367 T HN 0.374 nan 8.240 nan 0.000 0.456 368 N N 1.032 119.771 118.700 0.065 0.000 2.512 368 N HA 0.071 4.815 4.740 0.006 0.000 0.183 368 N C 1.808 177.369 175.510 0.085 0.000 1.073 368 N CA 0.601 53.696 53.050 0.074 0.000 0.911 368 N CB -0.110 38.430 38.487 0.089 0.000 0.964 368 N HN 0.390 nan 8.380 nan 0.000 0.447 369 A N 0.504 123.382 122.820 0.097 0.000 2.248 369 A HA 0.270 4.593 4.320 0.006 0.000 0.210 369 A C 1.082 178.722 177.584 0.094 0.000 1.174 369 A CA 0.405 52.511 52.037 0.116 0.000 0.750 369 A CB -0.109 18.983 19.000 0.154 0.000 0.780 369 A HN 0.265 nan 8.150 nan 0.000 0.478 370 A N -0.855 122.009 122.820 0.073 0.000 2.288 370 A HA 0.761 5.085 4.320 0.006 0.000 0.328 370 A C 0.527 178.137 177.584 0.043 0.000 1.123 370 A CA -0.095 51.976 52.037 0.058 0.000 0.861 370 A CB 0.288 19.320 19.000 0.054 0.000 1.272 370 A HN 1.181 nan 8.150 nan 0.000 0.490 371 A N 0.747 123.588 122.820 0.035 0.000 2.477 371 A HA 0.512 4.836 4.320 0.006 0.000 0.246 371 A C 0.417 178.014 177.584 0.023 0.000 1.078 371 A CA 0.219 52.271 52.037 0.025 0.000 0.770 371 A CB -0.502 18.510 19.000 0.021 0.000 1.011 371 A HN 1.310 nan 8.150 nan 0.000 0.494 372 M N 2.115 121.726 119.600 0.018 0.000 2.264 372 M HA 0.555 5.039 4.480 0.006 0.000 0.352 372 M C -0.272 176.036 176.300 0.013 0.000 1.173 372 M CA -0.238 55.073 55.300 0.017 0.000 1.075 372 M CB 1.183 33.792 32.600 0.016 0.000 1.621 372 M HN 0.437 nan 8.290 nan 0.000 0.457 373 S N 2.933 118.641 115.700 0.013 0.000 2.579 373 S HA 0.201 4.675 4.470 0.006 0.000 0.275 373 S C 1.179 175.783 174.600 0.008 0.000 1.345 373 S CA -0.715 57.491 58.200 0.010 0.000 1.031 373 S CB 0.886 64.092 63.200 0.009 0.000 0.892 373 S HN 0.829 nan 8.310 nan 0.000 0.529 374 L N 1.554 122.781 121.223 0.006 0.000 2.127 374 L HA -0.222 4.121 4.340 0.006 0.000 0.211 374 L C 2.615 179.488 176.870 0.005 0.000 1.089 374 L CA 1.342 56.185 54.840 0.006 0.000 0.757 374 L CB -0.787 41.274 42.059 0.004 0.000 0.899 374 L HN 0.899 nan 8.230 nan 0.000 0.434 375 A N -0.066 122.756 122.820 0.003 0.000 1.859 375 A HA -0.289 4.034 4.320 0.006 0.000 0.218 375 A C 2.474 180.060 177.584 0.003 0.000 1.209 375 A CA 2.542 54.579 52.037 -0.001 0.000 0.639 375 A CB -0.982 18.017 19.000 -0.002 0.000 0.835 375 A HN 0.438 nan 8.150 nan 0.000 0.450 376 S N -0.211 115.494 115.700 0.008 0.000 2.359 376 S HA -0.146 4.328 4.470 0.006 0.000 0.223 376 S C 2.117 176.728 174.600 0.018 0.000 1.039 376 S CA 1.414 59.623 58.200 0.014 0.000 1.042 376 S CB -1.191 62.019 63.200 0.015 0.000 0.915 376 S HN 0.885 nan 8.310 nan 0.000 0.439 377 G N 2.313 111.122 108.800 0.015 0.000 2.469 377 G HA2 -0.258 3.706 3.960 0.006 0.000 0.219 377 G HA3 -0.258 3.706 3.960 0.006 0.000 0.219 377 G C 1.496 176.410 174.900 0.023 0.000 1.150 377 G CA 0.910 46.020 45.100 0.016 0.000 0.763 377 G HN 0.317 nan 8.290 nan 0.000 0.561 378 K N 0.505 120.917 120.400 0.021 0.000 2.001 378 K HA -0.054 4.270 4.320 0.006 0.000 0.208 378 K C 2.931 179.560 176.600 0.049 0.000 1.048 378 K CA 1.275 57.579 56.287 0.028 0.000 0.932 378 K CB -0.764 31.741 32.500 0.008 0.000 0.715 378 K HN 0.345 nan 8.250 nan 0.000 0.437 379 S N 1.657 117.374 115.700 0.028 0.000 2.365 379 S HA -0.173 4.300 4.470 0.006 0.000 0.225 379 S C 2.087 176.739 174.600 0.086 0.000 1.039 379 S CA 1.350 59.575 58.200 0.041 0.000 1.033 379 S CB -0.376 62.834 63.200 0.018 0.000 0.887 379 S HN 0.336 nan 8.310 nan 0.000 0.447 380 L N 0.227 121.484 121.223 0.056 0.000 1.990 380 L HA -0.121 4.222 4.340 0.006 0.000 0.213 380 L C 2.461 179.365 176.870 0.056 0.000 1.072 380 L CA 1.769 56.638 54.840 0.049 0.000 0.755 380 L CB -0.515 41.562 42.059 0.031 0.000 0.889 380 L HN 0.384 nan 8.230 nan 0.000 0.432 381 L N 0.110 121.367 121.223 0.058 0.000 1.934 381 L HA -0.369 3.975 4.340 0.006 0.000 0.227 381 L C 2.575 179.491 176.870 0.077 0.000 1.084 381 L CA 2.572 57.446 54.840 0.056 0.000 0.790 381 L CB -1.151 40.943 42.059 0.057 0.000 0.896 381 L HN 0.482 nan 8.230 nan 0.000 0.437 382 H N -1.231 117.841 119.070 0.002 0.000 2.368 382 H HA -0.222 4.336 4.556 0.004 0.000 0.292 382 H C 2.039 177.369 175.328 0.003 0.000 1.117 382 H CA 2.201 58.251 56.048 0.003 0.000 1.231 382 H CB 0.093 29.857 29.762 0.003 0.000 1.359 382 H HN 0.406 nan 8.280 nan 0.000 0.490 383 E N 0.071 120.328 120.200 0.094 0.000 2.031 383 E HA -0.119 4.235 4.350 0.006 0.000 0.193 383 E C 2.615 179.192 176.600 -0.039 0.000 0.994 383 E CA 1.321 57.737 56.400 0.027 0.000 0.800 383 E CB -0.524 29.219 29.700 0.071 0.000 0.752 383 E HN 0.455 nan 8.360 nan 0.000 0.447 384 V N 2.150 122.054 119.914 -0.016 0.000 2.688 384 V HA -0.228 3.896 4.120 0.006 0.000 0.256 384 V C 1.970 178.035 176.094 -0.049 0.000 1.084 384 V CA 1.651 63.937 62.300 -0.023 0.000 1.103 384 V CB -0.460 31.358 31.823 -0.009 0.000 0.688 384 V HN 0.135 nan 8.190 nan 0.000 0.480 385 D N 0.395 120.746 120.400 -0.082 0.000 2.077 385 D HA -0.188 4.455 4.640 0.006 0.000 0.196 385 D C 2.212 178.443 176.300 -0.116 0.000 0.986 385 D CA 1.576 55.514 54.000 -0.103 0.000 0.829 385 D CB -0.100 40.611 40.800 -0.148 0.000 0.983 385 D HN 0.394 nan 8.370 nan 0.000 0.453 386 K N 0.686 120.979 120.400 -0.179 0.000 2.173 386 K HA -0.186 4.138 4.320 0.006 0.000 0.207 386 K C 1.580 178.136 176.600 -0.073 0.000 1.046 386 K CA 1.544 57.748 56.287 -0.137 0.000 0.929 386 K CB 0.150 32.562 32.500 -0.146 0.000 0.720 386 K HN 0.149 nan 8.250 nan 0.000 0.453 387 D N 0.177 120.540 120.400 -0.061 0.000 2.092 387 D HA -0.123 4.520 4.640 0.006 0.000 0.203 387 D C 2.038 178.320 176.300 -0.030 0.000 0.978 387 D CA 1.652 55.630 54.000 -0.036 0.000 0.861 387 D CB -0.190 40.594 40.800 -0.026 0.000 1.005 387 D HN 0.191 nan 8.370 nan 0.000 0.450 388 I N 1.300 121.852 120.570 -0.030 0.000 2.143 388 I HA -0.347 3.827 4.170 0.006 0.000 0.245 388 I C 2.761 178.865 176.117 -0.022 0.000 1.068 388 I CA 1.199 62.485 61.300 -0.023 0.000 1.326 388 I CB -0.598 37.388 38.000 -0.023 0.000 1.028 388 I HN 0.009 nan 8.210 nan 0.000 0.412 389 S N 0.323 116.005 115.700 -0.029 0.000 2.359 389 S HA -0.303 4.171 4.470 0.006 0.000 0.223 389 S C 2.153 176.743 174.600 -0.017 0.000 1.039 389 S CA 1.750 59.936 58.200 -0.024 0.000 1.042 389 S CB -0.309 62.870 63.200 -0.036 0.000 0.915 389 S HN 0.416 nan 8.310 nan 0.000 0.439 390 Q N 0.516 120.304 119.800 -0.020 0.000 2.096 390 Q HA -0.074 4.270 4.340 0.006 0.000 0.204 390 Q C 2.347 178.343 176.000 -0.008 0.000 0.982 390 Q CA 1.686 57.481 55.803 -0.013 0.000 0.850 390 Q CB -0.612 28.117 28.738 -0.014 0.000 0.901 390 Q HN 0.649 nan 8.270 nan 0.000 0.422 391 L N -0.093 121.124 121.223 -0.010 0.000 2.083 391 L HA -0.206 4.138 4.340 0.006 0.000 0.209 391 L C 2.437 179.306 176.870 -0.002 0.000 1.083 391 L CA 1.502 56.338 54.840 -0.007 0.000 0.752 391 L CB -0.789 41.264 42.059 -0.010 0.000 0.899 391 L HN 0.179 nan 8.230 nan 0.000 0.433 392 T N -0.399 114.153 114.554 -0.002 0.000 2.569 392 T HA -0.271 4.083 4.350 0.006 0.000 0.263 392 T C 1.795 176.503 174.700 0.012 0.000 1.074 392 T CA 1.790 63.893 62.100 0.005 0.000 1.176 392 T CB -0.523 68.347 68.868 0.004 0.000 0.863 392 T HN 0.450 nan 8.240 nan 0.000 0.410 393 Q N 1.536 121.342 119.800 0.009 0.000 2.173 393 Q HA -0.182 4.161 4.340 0.006 0.000 0.208 393 Q C 2.628 178.637 176.000 0.016 0.000 0.989 393 Q CA 1.645 57.456 55.803 0.013 0.000 0.872 393 Q CB -0.669 28.073 28.738 0.007 0.000 0.909 393 Q HN 0.580 nan 8.270 nan 0.000 0.420 394 A N 1.645 124.472 122.820 0.011 0.000 1.845 394 A HA -0.173 4.151 4.320 0.006 0.000 0.215 394 A C 2.192 179.788 177.584 0.020 0.000 1.195 394 A CA 1.451 53.495 52.037 0.011 0.000 0.616 394 A CB -0.783 18.220 19.000 0.005 0.000 0.832 394 A HN 0.303 nan 8.150 nan 0.000 0.443 395 I N -0.297 120.284 120.570 0.019 0.000 2.087 395 I HA -0.299 3.875 4.170 0.006 0.000 0.240 395 I C 2.408 178.557 176.117 0.054 0.000 1.054 395 I CA 1.719 63.034 61.300 0.025 0.000 1.311 395 I CB -0.635 37.372 38.000 0.012 0.000 1.024 395 I HN 0.185 nan 8.210 nan 0.000 0.402 396 V N 0.898 120.844 119.914 0.054 0.000 2.250 396 V HA -0.381 3.742 4.120 0.006 0.000 0.250 396 V C 2.535 178.686 176.094 0.095 0.000 1.060 396 V CA 2.499 64.850 62.300 0.084 0.000 1.030 396 V CB -0.814 31.044 31.823 0.058 0.000 0.643 396 V HN 0.410 nan 8.190 nan 0.000 0.445 397 K N 0.630 121.063 120.400 0.055 0.000 2.063 397 K HA -0.187 4.137 4.320 0.006 0.000 0.208 397 K C 1.919 178.546 176.600 0.045 0.000 1.048 397 K CA 1.790 58.100 56.287 0.038 0.000 0.928 397 K CB -0.493 32.019 32.500 0.021 0.000 0.713 397 K HN 0.433 nan 8.250 nan 0.000 0.442 398 N N 0.186 118.919 118.700 0.056 0.000 2.069 398 N HA -0.206 4.538 4.740 0.006 0.000 0.191 398 N C 1.641 177.211 175.510 0.100 0.000 1.031 398 N CA 1.512 54.597 53.050 0.058 0.000 0.852 398 N CB -0.633 37.885 38.487 0.051 0.000 1.018 398 N HN 0.393 nan 8.380 nan 0.000 0.423 399 H N 1.992 121.068 119.070 0.011 0.000 2.265 399 H HA -0.089 4.471 4.556 0.006 0.000 0.295 399 H C 1.714 177.050 175.328 0.015 0.000 1.084 399 H CA 2.059 58.116 56.048 0.016 0.000 1.261 399 H CB -0.119 29.655 29.762 0.021 0.000 1.360 399 H HN 0.184 nan 8.280 nan 0.000 0.487 400 K N -0.117 120.216 120.400 -0.111 0.000 2.015 400 K HA -0.196 4.128 4.320 0.006 0.000 0.216 400 K C 2.098 178.637 176.600 -0.102 0.000 1.052 400 K CA 1.542 57.727 56.287 -0.171 0.000 0.937 400 K CB -0.360 32.095 32.500 -0.074 0.000 0.719 400 K HN 0.330 nan 8.250 nan 0.000 0.446 401 N N 1.426 120.101 118.700 -0.041 0.000 2.094 401 N HA -0.165 4.579 4.740 0.006 0.000 0.191 401 N C 1.978 177.473 175.510 -0.025 0.000 1.023 401 N CA 1.042 54.075 53.050 -0.028 0.000 0.857 401 N CB -0.521 37.957 38.487 -0.014 0.000 1.013 401 N HN 0.157 nan 8.380 nan 0.000 0.426 402 L N 0.865 122.084 121.223 -0.006 0.000 1.997 402 L HA -0.219 4.125 4.340 0.006 0.000 0.216 402 L C 2.261 179.130 176.870 -0.001 0.000 1.074 402 L CA 1.207 56.058 54.840 0.019 0.000 0.763 402 L CB -0.470 41.641 42.059 0.085 0.000 0.890 402 L HN 0.186 nan 8.230 nan 0.000 0.434 403 L N -0.532 120.656 121.223 -0.059 0.000 2.012 403 L HA -0.294 4.050 4.340 0.006 0.000 0.210 403 L C 2.621 179.481 176.870 -0.016 0.000 1.073 403 L CA 1.612 56.414 54.840 -0.062 0.000 0.748 403 L CB -0.648 41.313 42.059 -0.162 0.000 0.891 403 L HN 0.264 nan 8.230 nan 0.000 0.431 404 K N 0.793 121.179 120.400 -0.022 0.000 2.074 404 K HA -0.189 4.135 4.320 0.006 0.000 0.209 404 K C 2.010 178.639 176.600 0.048 0.000 1.048 404 K CA 1.460 57.754 56.287 0.012 0.000 0.926 404 K CB -0.096 32.401 32.500 -0.006 0.000 0.713 404 K HN 0.230 nan 8.250 nan 0.000 0.444 405 I N 0.491 121.070 120.570 0.015 0.000 2.202 405 I HA -0.243 3.931 4.170 0.006 0.000 0.242 405 I C 2.478 178.651 176.117 0.093 0.000 1.091 405 I CA 1.048 62.359 61.300 0.018 0.000 1.368 405 I CB -0.655 37.335 38.000 -0.016 0.000 1.058 405 I HN 0.282 nan 8.210 nan 0.000 0.410 406 A N 1.240 124.102 122.820 0.069 0.000 1.849 406 A HA -0.276 4.048 4.320 0.006 0.000 0.217 406 A C 2.292 179.935 177.584 0.098 0.000 1.202 406 A CA 1.941 54.025 52.037 0.079 0.000 0.629 406 A CB -0.927 18.109 19.000 0.061 0.000 0.834 406 A HN 0.515 nan 8.150 nan 0.000 0.447 407 Q N -1.813 118.038 119.800 0.086 0.000 2.112 407 Q HA -0.276 4.068 4.340 0.006 0.000 0.206 407 Q C 2.042 178.103 176.000 0.102 0.000 0.987 407 Q CA 1.997 57.847 55.803 0.078 0.000 0.858 407 Q CB -0.638 28.136 28.738 0.060 0.000 0.905 407 Q HN 0.820 nan 8.270 nan 0.000 0.420 408 Y N 1.528 121.833 120.300 0.008 0.000 2.128 408 Y HA -0.276 4.277 4.550 0.006 0.000 0.284 408 Y C 2.514 178.421 175.900 0.013 0.000 1.154 408 Y CA 1.718 59.823 58.100 0.008 0.000 1.149 408 Y CB -0.451 38.013 38.460 0.006 0.000 0.976 408 Y HN 0.151 nan 8.280 nan 0.000 0.505 409 A N 0.410 123.381 122.820 0.252 0.000 1.865 409 A HA -0.181 4.142 4.320 0.006 0.000 0.217 409 A C 2.455 180.076 177.584 0.062 0.000 1.191 409 A CA 2.223 54.353 52.037 0.154 0.000 0.623 409 A CB -1.676 17.400 19.000 0.125 0.000 0.826 409 A HN 0.626 nan 8.150 nan 0.000 0.444 410 A N -0.675 122.179 122.820 0.057 0.000 1.903 410 A HA -0.327 3.996 4.320 0.006 0.000 0.219 410 A C 2.229 179.816 177.584 0.005 0.000 1.191 410 A CA 2.342 54.401 52.037 0.037 0.000 0.638 410 A CB -0.794 18.235 19.000 0.047 0.000 0.823 410 A HN 0.721 nan 8.150 nan 0.000 0.451 411 Q N -0.459 119.323 119.800 -0.029 0.000 2.030 411 Q HA -0.251 4.093 4.340 0.006 0.000 0.204 411 Q C 1.982 177.933 176.000 -0.082 0.000 0.986 411 Q CA 2.024 57.783 55.803 -0.074 0.000 0.843 411 Q CB -0.236 28.413 28.738 -0.149 0.000 0.904 411 Q HN 0.669 nan 8.270 nan 0.000 0.420 412 N N 0.358 118.992 118.700 -0.110 0.000 2.061 412 N HA -0.234 4.509 4.740 0.006 0.000 0.193 412 N C 1.788 177.290 175.510 -0.013 0.000 1.030 412 N CA 1.709 54.715 53.050 -0.073 0.000 0.856 412 N CB -0.465 37.997 38.487 -0.042 0.000 1.023 412 N HN 0.240 nan 8.380 nan 0.000 0.424 413 R N 1.453 121.956 120.500 0.006 0.000 2.117 413 R HA -0.016 4.328 4.340 0.006 0.000 0.243 413 R C 2.190 178.508 176.300 0.031 0.000 1.143 413 R CA 1.301 57.416 56.100 0.025 0.000 0.968 413 R CB -0.236 30.075 30.300 0.018 0.000 0.863 413 R HN 0.162 nan 8.270 nan 0.000 0.444 414 R N -0.894 119.614 120.500 0.014 0.000 2.083 414 R HA -0.085 4.258 4.340 0.006 0.000 0.237 414 R C 2.287 178.601 176.300 0.022 0.000 1.137 414 R CA 1.764 57.874 56.100 0.018 0.000 0.951 414 R CB -0.758 29.541 30.300 -0.002 0.000 0.851 414 R HN 0.506 nan 8.270 nan 0.000 0.434 415 G N 0.234 109.037 108.800 0.004 0.000 2.432 415 G HA2 -0.215 3.749 3.960 0.006 0.000 0.219 415 G HA3 -0.215 3.749 3.960 0.006 0.000 0.219 415 G C 1.371 176.289 174.900 0.030 0.000 1.135 415 G CA 0.337 45.439 45.100 0.003 0.000 0.767 415 G HN 0.165 nan 8.290 nan 0.000 0.550 416 L N 0.279 121.537 121.223 0.058 0.000 2.005 416 L HA -0.049 4.295 4.340 0.006 0.000 0.207 416 L C 2.540 179.522 176.870 0.186 0.000 1.072 416 L CA 1.217 56.128 54.840 0.118 0.000 0.744 416 L CB -0.325 41.832 42.059 0.164 0.000 0.895 416 L HN 0.080 nan 8.230 nan 0.000 0.433 417 D N -0.121 120.377 120.400 0.163 0.000 2.203 417 D HA -0.214 4.430 4.640 0.006 0.000 0.199 417 D C 1.958 178.388 176.300 0.217 0.000 0.997 417 D CA 1.169 55.280 54.000 0.185 0.000 0.863 417 D CB -0.068 40.804 40.800 0.121 0.000 0.928 417 D HN 0.156 nan 8.370 nan 0.000 0.458 418 L N 0.195 121.509 121.223 0.151 0.000 2.179 418 L HA 0.009 4.352 4.340 0.006 0.000 0.208 418 L C 1.944 178.936 176.870 0.202 0.000 1.096 418 L CA 1.195 56.119 54.840 0.141 0.000 0.779 418 L CB -0.504 41.577 42.059 0.037 0.000 0.922 418 L HN -0.012 nan 8.230 nan 0.000 0.443 419 L N -1.856 119.427 121.223 0.100 0.000 2.131 419 L HA -0.056 4.288 4.340 0.006 0.000 0.206 419 L C 1.124 177.945 176.870 -0.082 0.000 1.087 419 L CA 0.665 55.485 54.840 -0.034 0.000 0.767 419 L CB -0.250 41.671 42.059 -0.230 0.000 0.917 419 L HN 0.128 nan 8.230 nan 0.000 0.441 420 F N -0.343 119.670 119.950 0.104 0.000 2.730 420 F HA 0.033 4.563 4.527 0.006 0.000 0.295 420 F C 1.611 177.419 175.800 0.013 0.000 1.143 420 F CA -0.961 57.051 58.000 0.019 0.000 1.367 420 F CB -0.364 38.638 39.000 0.002 0.000 0.970 420 F HN 0.225 nan 8.300 nan 0.000 0.514 421 W N 1.730 123.104 121.300 0.122 0.000 2.335 421 W HA -0.196 4.467 4.660 0.006 0.000 0.311 421 W C 0.831 177.393 176.519 0.071 0.000 1.213 421 W CA 1.800 59.192 57.345 0.079 0.000 1.274 421 W CB -1.023 28.460 29.460 0.039 0.000 1.148 421 W HN 0.299 nan 8.180 nan 0.000 0.498 422 E N 0.774 120.261 120.200 -1.189 0.000 2.438 422 E HA -0.072 4.281 4.350 0.006 0.000 0.192 422 E C 1.213 177.563 176.600 -0.417 0.000 1.110 422 E CA 0.552 56.301 56.400 -1.084 0.000 0.893 422 E CB -0.116 28.834 29.700 -1.250 0.000 0.990 422 E HN 0.408 nan 8.360 nan 0.000 0.490 423 Q N -0.394 119.287 119.800 -0.199 0.000 2.288 423 Q HA 0.193 4.537 4.340 0.006 0.000 0.256 423 Q C 0.887 176.855 176.000 -0.053 0.000 0.835 423 Q CA 0.684 56.438 55.803 -0.082 0.000 0.958 423 Q CB 1.629 30.376 28.738 0.015 0.000 1.125 423 Q HN 0.390 nan 8.270 nan 0.000 0.513 424 G N -0.791 108.005 108.800 -0.007 0.000 2.145 424 G HA2 0.201 4.165 3.960 0.006 0.000 0.145 424 G HA3 0.201 4.165 3.960 0.006 0.000 0.145 424 G C 0.438 175.366 174.900 0.046 0.000 1.017 424 G CA -0.177 44.936 45.100 0.021 0.000 0.682 424 G HN 0.790 nan 8.290 nan 0.000 0.504 425 G N -1.280 107.582 108.800 0.105 0.000 2.615 425 G HA2 0.091 4.055 3.960 0.006 0.000 0.218 425 G HA3 0.091 4.055 3.960 0.006 0.000 0.218 425 G C 0.761 175.704 174.900 0.071 0.000 1.339 425 G CA 0.281 45.460 45.100 0.130 0.000 0.884 425 G HN 1.517 nan 8.290 nan 0.000 0.559 426 L N 0.157 121.407 121.223 0.045 0.000 1.993 426 L HA 0.072 4.415 4.340 0.006 0.000 0.206 426 L C 3.271 180.022 176.870 -0.199 0.000 1.074 426 L CA 3.096 57.891 54.840 -0.074 0.000 0.746 426 L CB -0.992 41.072 42.059 0.009 0.000 0.896 426 L HN 0.889 nan 8.230 nan 0.000 0.435 427 c N 0.004 118.524 118.600 -0.132 0.000 2.391 427 c HA -0.219 4.354 4.570 0.006 0.000 0.276 427 c C 2.788 176.791 174.090 -0.146 0.000 1.217 427 c CA 1.222 57.467 56.329 -0.141 0.000 1.766 427 c CB -1.132 41.301 42.510 -0.128 0.000 2.046 427 c HN 0.488 nan 8.230 nan 0.000 0.475 428 K N 0.276 120.598 120.400 -0.129 0.000 2.217 428 K HA -0.025 4.299 4.320 0.006 0.000 0.202 428 K C 2.112 178.607 176.600 -0.175 0.000 1.051 428 K CA 1.205 57.421 56.287 -0.118 0.000 0.952 428 K CB -0.178 32.279 32.500 -0.072 0.000 0.736 428 K HN 0.504 nan 8.250 nan 0.000 0.453 429 A N 0.511 123.151 122.820 -0.300 0.000 2.067 429 A HA 0.011 4.335 4.320 0.006 0.000 0.217 429 A C 1.729 179.084 177.584 -0.380 0.000 1.156 429 A CA 0.740 52.519 52.037 -0.431 0.000 0.683 429 A CB -0.068 18.340 19.000 -0.986 0.000 0.808 429 A HN 0.177 nan 8.150 nan 0.000 0.455 430 L N -1.050 119.976 121.223 -0.328 0.000 2.607 430 L HA 0.058 4.402 4.340 0.006 0.000 0.228 430 L C 0.127 176.911 176.870 -0.143 0.000 1.123 430 L CA -0.133 54.575 54.840 -0.221 0.000 0.890 430 L CB 0.022 41.964 42.059 -0.196 0.000 1.103 430 L HN 0.318 nan 8.230 nan 0.000 0.468 431 Q N 1.812 121.530 119.800 -0.138 0.000 2.443 431 Q HA -0.209 4.135 4.340 0.006 0.000 0.337 431 Q C -0.189 175.765 176.000 -0.077 0.000 1.401 431 Q CA 1.181 56.927 55.803 -0.094 0.000 0.943 431 Q CB -1.566 27.125 28.738 -0.077 0.000 1.177 431 Q HN 0.789 nan 8.270 nan 0.000 0.394 432 E N -2.080 118.070 120.200 -0.083 0.000 2.413 432 E HA 0.505 4.858 4.350 0.006 0.000 0.277 432 E C -0.683 175.877 176.600 -0.067 0.000 0.958 432 E CA -1.180 55.180 56.400 -0.067 0.000 0.779 432 E CB 0.894 30.552 29.700 -0.068 0.000 1.278 432 E HN -0.053 nan 8.360 nan 0.000 0.456 433 Q N 0.920 120.690 119.800 -0.050 0.000 2.308 433 Q HA 0.023 4.367 4.340 0.006 0.000 0.313 433 Q C -0.958 174.993 176.000 -0.083 0.000 1.075 433 Q CA 0.209 55.986 55.803 -0.044 0.000 0.995 433 Q CB 0.324 29.049 28.738 -0.021 0.000 1.107 433 Q HN 0.616 nan 8.270 nan 0.000 0.380 434 c N 4.637 123.167 118.600 -0.117 0.000 2.644 434 c HA 0.301 4.875 4.570 0.006 0.000 0.417 434 c C 0.396 174.289 174.090 -0.329 0.000 1.304 434 c CA -0.840 55.340 56.329 -0.249 0.000 2.035 434 c CB -0.606 41.707 42.510 -0.329 0.000 2.673 434 c HN 0.934 nan 8.230 nan 0.000 0.602 435 C N 3.763 122.844 119.300 -0.366 0.000 2.422 435 C HA 0.684 5.147 4.460 0.006 0.000 0.364 435 C C -0.496 174.197 174.990 -0.495 0.000 1.251 435 C CA -0.215 58.640 59.018 -0.272 0.000 2.441 435 C CB 0.289 27.948 27.740 -0.136 0.000 2.393 435 C HN 0.773 nan 8.230 nan 0.000 0.606 436 F N 0.987 120.946 119.950 0.015 0.000 2.607 436 F HA 0.390 4.921 4.527 0.006 0.000 0.322 436 F C -0.147 175.667 175.800 0.022 0.000 1.176 436 F CA -0.678 57.333 58.000 0.018 0.000 0.977 436 F CB 1.001 40.010 39.000 0.014 0.000 1.242 436 F HN 0.279 nan 8.300 nan 0.000 0.465 437 L N 3.832 125.222 121.223 0.278 0.000 2.533 437 L HA 0.184 4.528 4.340 0.006 0.000 0.239 437 L C 0.358 177.311 176.870 0.137 0.000 1.376 437 L CA -0.232 54.708 54.840 0.165 0.000 1.240 437 L CB -0.760 41.374 42.059 0.126 0.000 1.487 437 L HN 0.410 nan 8.230 nan 0.000 0.419 438 N N 2.248 121.020 118.700 0.121 0.000 2.439 438 N HA 0.224 4.968 4.740 0.006 0.000 0.243 438 N C -0.857 174.694 175.510 0.069 0.000 1.088 438 N CA -0.111 52.977 53.050 0.063 0.000 0.940 438 N CB 0.450 38.950 38.487 0.022 0.000 1.180 438 N HN 0.197 nan 8.380 nan 0.000 0.505 439 I N 2.437 123.054 120.570 0.078 0.000 2.362 439 I HA 0.342 4.516 4.170 0.006 0.000 0.289 439 I C -0.217 175.970 176.117 0.116 0.000 0.994 439 I CA -0.058 61.302 61.300 0.101 0.000 1.158 439 I CB 1.919 39.990 38.000 0.119 0.000 1.315 439 I HN 0.373 nan 8.210 nan 0.000 0.451 440 T N 5.089 119.700 114.554 0.095 0.000 3.172 440 T HA 0.307 4.661 4.350 0.006 0.000 0.320 440 T C -0.884 173.805 174.700 -0.019 0.000 1.085 440 T CA -0.706 61.434 62.100 0.066 0.000 1.052 440 T CB 1.124 70.010 68.868 0.029 0.000 1.107 440 T HN 0.354 nan 8.240 nan 0.000 0.458 441 N N 1.739 120.353 118.700 -0.144 0.000 2.696 441 N HA 0.222 4.966 4.740 0.006 0.000 0.246 441 N C 1.274 176.677 175.510 -0.180 0.000 1.057 441 N CA -0.272 52.636 53.050 -0.237 0.000 0.867 441 N CB 1.363 39.476 38.487 -0.624 0.000 1.141 441 N HN 0.610 nan 8.380 nan 0.000 0.517 442 S N 1.967 117.558 115.700 -0.181 0.000 2.348 442 S HA -0.163 4.310 4.470 0.006 0.000 0.221 442 S C 1.443 175.886 174.600 -0.262 0.000 1.033 442 S CA 0.926 58.971 58.200 -0.259 0.000 1.010 442 S CB -0.586 62.382 63.200 -0.387 0.000 0.891 442 S HN 0.625 nan 8.310 nan 0.000 0.442 443 H N 1.102 120.132 119.070 -0.068 0.000 2.460 443 H HA -0.015 4.544 4.556 0.006 0.000 0.297 443 H C 2.281 177.576 175.328 -0.056 0.000 1.103 443 H CA 1.265 57.280 56.048 -0.055 0.000 1.292 443 H CB -0.793 28.936 29.762 -0.056 0.000 1.376 443 H HN 0.270 nan 8.280 nan 0.000 0.531 444 V N 1.040 120.961 119.914 0.011 0.000 2.252 444 V HA -0.304 3.820 4.120 0.006 0.000 0.249 444 V C 2.482 178.587 176.094 0.018 0.000 1.056 444 V CA 2.206 64.505 62.300 -0.002 0.000 1.022 444 V CB -0.484 31.309 31.823 -0.048 0.000 0.641 444 V HN 0.421 nan 8.190 nan 0.000 0.445 445 S N -0.175 115.525 115.700 0.000 0.000 2.345 445 S HA -0.092 4.381 4.470 0.006 0.000 0.220 445 S C 1.841 176.440 174.600 -0.001 0.000 1.031 445 S CA 1.740 59.941 58.200 0.003 0.000 0.996 445 S CB -0.384 62.811 63.200 -0.009 0.000 0.882 445 S HN 0.549 nan 8.310 nan 0.000 0.445 446 I N 1.718 122.280 120.570 -0.014 0.000 2.185 446 I HA -0.257 3.917 4.170 0.006 0.000 0.246 446 I C 2.098 178.223 176.117 0.014 0.000 1.088 446 I CA 1.395 62.693 61.300 -0.004 0.000 1.347 446 I CB -0.705 37.294 38.000 -0.003 0.000 1.041 446 I HN 0.218 nan 8.210 nan 0.000 0.415 447 L N 0.172 121.410 121.223 0.026 0.000 2.201 447 L HA -0.180 4.164 4.340 0.006 0.000 0.212 447 L C 2.834 179.712 176.870 0.014 0.000 1.105 447 L CA 1.051 55.905 54.840 0.023 0.000 0.775 447 L CB -0.459 41.617 42.059 0.028 0.000 0.913 447 L HN 0.368 nan 8.230 nan 0.000 0.440 448 Q N -0.349 119.460 119.800 0.015 0.000 2.083 448 Q HA -0.146 4.197 4.340 0.006 0.000 0.198 448 Q C 1.919 177.923 176.000 0.007 0.000 0.969 448 Q CA 0.920 56.731 55.803 0.012 0.000 0.838 448 Q CB -0.165 28.582 28.738 0.016 0.000 0.900 448 Q HN 0.519 nan 8.270 nan 0.000 0.436 449 E N 1.425 121.628 120.200 0.006 0.000 2.058 449 E HA -0.139 4.215 4.350 0.006 0.000 0.194 449 E C 0.730 177.332 176.600 0.003 0.000 0.997 449 E CA 0.184 56.585 56.400 0.003 0.000 0.801 449 E CB -0.459 29.241 29.700 -0.000 0.000 0.746 449 E HN 0.219 nan 8.360 nan 0.000 0.450 450 R N 2.489 122.991 120.500 0.004 0.000 4.339 450 R HA -0.132 4.211 4.340 0.006 0.000 0.105 450 R C -2.077 174.224 176.300 0.001 0.000 0.301 450 R CA -0.212 55.890 56.100 0.003 0.000 0.787 450 R CB -0.518 29.784 30.300 0.003 0.000 1.118 450 R HN -0.015 nan 8.270 nan 0.000 0.220 451 P HA 0.116 nan 4.420 nan 0.000 0.271 451 P C -2.433 174.868 177.300 0.001 0.000 1.238 451 P CA -1.021 62.080 63.100 0.002 0.000 0.794 451 P CB -0.230 31.472 31.700 0.002 0.000 0.959 452 P HA 0.109 nan 4.420 nan 0.000 0.274 452 P C 0.600 177.903 177.300 0.006 0.000 1.231 452 P CA -0.292 62.810 63.100 0.004 0.000 0.790 452 P CB 0.462 32.169 31.700 0.012 0.000 0.951 453 L N 1.151 122.376 121.223 0.004 0.000 2.551 453 L HA -0.017 4.327 4.340 0.006 0.000 0.228 453 L C 1.618 178.498 176.870 0.016 0.000 1.153 453 L CA 1.270 56.114 54.840 0.007 0.000 0.851 453 L CB -0.964 41.096 42.059 0.002 0.000 0.959 453 L HN 0.451 nan 8.230 nan 0.000 0.451 454 E N -0.022 120.193 120.200 0.025 0.000 2.335 454 E HA -0.033 4.321 4.350 0.006 0.000 0.191 454 E C -0.395 176.217 176.600 0.019 0.000 1.150 454 E CA -0.101 56.317 56.400 0.031 0.000 1.001 454 E CB -0.085 29.642 29.700 0.044 0.000 1.127 454 E HN 0.502 nan 8.360 nan 0.000 0.462 455 N N 0.000 118.708 118.700 0.013 0.000 1.763 455 N HA 0.000 4.744 4.740 0.006 0.000 0.220 455 N CA 0.000 53.055 53.050 0.009 0.000 0.885 455 N CB 0.000 38.491 38.487 0.007 0.000 1.341 455 N HN 0.000 nan 8.380 nan 0.000 0.667