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 2uw4_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS XGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.625 174.600 0.042 0.000 1.055 14 S CA 0.000 58.215 58.200 0.025 0.000 1.107 14 S CB 0.000 63.215 63.200 0.024 0.000 0.593 15 V N 3.149 123.074 119.914 0.019 0.000 2.307 15 V HA -0.065 4.488 4.120 0.722 0.000 0.245 15 V C 2.584 178.741 176.094 0.105 0.000 1.045 15 V CA 2.519 64.844 62.300 0.041 0.000 1.024 15 V CB -0.853 30.961 31.823 -0.015 0.000 0.651 15 V HN 0.937 nan 8.190 nan 0.000 0.449 16 K N 1.255 121.686 120.400 0.053 0.000 2.097 16 K HA -0.312 4.441 4.320 0.722 0.000 0.214 16 K C 2.012 178.646 176.600 0.058 0.000 1.052 16 K CA 2.639 58.951 56.287 0.043 0.000 0.932 16 K CB -0.561 31.950 32.500 0.019 0.000 0.716 16 K HN 0.553 nan 8.250 nan 0.000 0.455 17 E N -1.319 118.924 120.200 0.072 0.000 2.072 17 E HA -0.150 4.633 4.350 0.722 0.000 0.191 17 E C 1.901 178.557 176.600 0.094 0.000 0.985 17 E CA 1.123 57.564 56.400 0.069 0.000 0.801 17 E CB -0.281 29.460 29.700 0.068 0.000 0.750 17 E HN 0.436 nan 8.360 nan 0.000 0.452 18 F N 1.182 121.131 119.950 -0.003 0.000 2.075 18 F HA -0.156 4.800 4.527 0.716 0.000 0.297 18 F C 1.859 177.685 175.800 0.043 0.000 1.113 18 F CA 1.366 59.372 58.000 0.011 0.000 1.218 18 F CB -0.166 38.812 39.000 -0.035 0.000 0.984 18 F HN -0.023 nan 8.300 nan 0.000 0.472 19 L N 0.025 121.325 121.223 0.128 0.000 2.131 19 L HA -0.173 4.601 4.340 0.722 0.000 0.210 19 L C 2.787 179.606 176.870 -0.084 0.000 1.092 19 L CA 0.992 55.842 54.840 0.016 0.000 0.759 19 L CB -1.233 40.881 42.059 0.092 0.000 0.903 19 L HN 0.300 nan 8.230 nan 0.000 0.435 20 A N 0.041 122.832 122.820 -0.048 0.000 1.902 20 A HA -0.230 4.523 4.320 0.722 0.000 0.217 20 A C 2.445 179.991 177.584 -0.064 0.000 1.181 20 A CA 1.738 53.748 52.037 -0.046 0.000 0.623 20 A CB -0.388 18.601 19.000 -0.018 0.000 0.818 20 A HN 0.278 nan 8.150 nan 0.000 0.443 21 K N -0.321 120.022 120.400 -0.095 0.000 2.057 21 K HA -0.051 4.702 4.320 0.722 0.000 0.206 21 K C 2.195 178.723 176.600 -0.121 0.000 1.050 21 K CA 1.080 57.309 56.287 -0.098 0.000 0.935 21 K CB -0.312 32.124 32.500 -0.107 0.000 0.715 21 K HN 0.357 nan 8.250 nan 0.000 0.439 22 A N 1.822 124.503 122.820 -0.232 0.000 1.908 22 A HA -0.237 4.516 4.320 0.722 0.000 0.218 22 A C 2.064 179.634 177.584 -0.024 0.000 1.181 22 A CA 1.994 53.942 52.037 -0.148 0.000 0.627 22 A CB -0.483 18.402 19.000 -0.191 0.000 0.818 22 A HN 0.388 nan 8.150 nan 0.000 0.445 23 K N -0.158 120.202 120.400 -0.068 0.000 2.057 23 K HA -0.207 4.546 4.320 0.722 0.000 0.206 23 K C 2.113 178.760 176.600 0.080 0.000 1.050 23 K CA 1.622 57.904 56.287 -0.009 0.000 0.935 23 K CB -0.208 32.255 32.500 -0.063 0.000 0.715 23 K HN 0.660 nan 8.250 nan 0.000 0.439 24 E N 0.542 120.760 120.200 0.031 0.000 2.058 24 E HA -0.261 4.523 4.350 0.722 0.000 0.194 24 E C 1.248 177.881 176.600 0.056 0.000 0.997 24 E CA 1.942 58.364 56.400 0.036 0.000 0.801 24 E CB -0.084 29.622 29.700 0.011 0.000 0.746 24 E HN 0.321 nan 8.360 nan 0.000 0.450 25 D N 0.060 120.497 120.400 0.061 0.000 2.097 25 D HA -0.173 4.901 4.640 0.722 0.000 0.195 25 D C 1.735 178.107 176.300 0.121 0.000 0.989 25 D CA 1.123 55.169 54.000 0.077 0.000 0.827 25 D CB -0.623 40.223 40.800 0.077 0.000 0.966 25 D HN 0.266 nan 8.370 nan 0.000 0.456 26 F N 1.315 121.279 119.950 0.024 0.000 2.069 26 F HA -0.210 4.751 4.527 0.723 0.000 0.298 26 F C 2.041 177.892 175.800 0.086 0.000 1.113 26 F CA 0.995 59.022 58.000 0.045 0.000 1.214 26 F CB -0.336 38.646 39.000 -0.030 0.000 0.978 26 F HN -0.143 nan 8.300 nan 0.000 0.474 27 L N 1.111 122.357 121.223 0.038 0.000 2.081 27 L HA -0.243 4.530 4.340 0.722 0.000 0.212 27 L C 2.534 179.391 176.870 -0.022 0.000 1.080 27 L CA 1.784 56.611 54.840 -0.022 0.000 0.754 27 L CB -1.309 40.800 42.059 0.083 0.000 0.893 27 L HN 0.224 nan 8.230 nan 0.000 0.433 28 K N 0.189 120.579 120.400 -0.017 0.000 2.057 28 K HA -0.173 4.580 4.320 0.722 0.000 0.206 28 K C 2.012 178.582 176.600 -0.049 0.000 1.050 28 K CA 1.418 57.695 56.287 -0.016 0.000 0.935 28 K CB 0.037 32.535 32.500 -0.003 0.000 0.715 28 K HN 0.315 nan 8.250 nan 0.000 0.439 29 K N -0.273 120.081 120.400 -0.077 0.000 2.103 29 K HA -0.128 4.626 4.320 0.722 0.000 0.204 29 K C 1.979 178.496 176.600 -0.138 0.000 1.052 29 K CA 1.153 57.385 56.287 -0.093 0.000 0.945 29 K CB -0.329 32.133 32.500 -0.064 0.000 0.722 29 K HN 0.365 nan 8.250 nan 0.000 0.443 30 W N 2.644 123.658 121.300 -0.476 0.000 2.335 30 W HA -0.211 4.881 4.660 0.720 0.000 0.311 30 W C 1.075 177.450 176.519 -0.240 0.000 1.213 30 W CA 1.467 58.520 57.345 -0.486 0.000 1.274 30 W CB 0.126 29.079 29.460 -0.845 0.000 1.148 30 W HN 0.039 nan 8.180 nan 0.000 0.498 31 E N -0.248 119.865 120.200 -0.146 0.000 2.285 31 E HA -0.074 4.709 4.350 0.722 0.000 0.194 31 E C 0.329 176.826 176.600 -0.172 0.000 0.997 31 E CA 0.741 57.033 56.400 -0.179 0.000 0.845 31 E CB -0.433 29.254 29.700 -0.022 0.000 0.782 31 E HN 0.207 nan 8.360 nan 0.000 0.491 32 N N 1.105 119.720 118.700 -0.141 0.000 2.765 32 N HA 0.199 5.372 4.740 0.722 0.000 0.277 32 N C -2.761 172.680 175.510 -0.115 0.000 1.750 32 N CA -1.428 51.554 53.050 -0.113 0.000 0.827 32 N CB 1.453 39.900 38.487 -0.067 0.000 1.200 32 N HN -0.113 nan 8.380 nan 0.000 0.494 33 P HA 0.063 nan 4.420 nan 0.000 0.266 33 P C -0.341 176.901 177.300 -0.096 0.000 1.195 33 P CA -0.121 62.895 63.100 -0.140 0.000 0.768 33 P CB 0.654 32.242 31.700 -0.187 0.000 0.838 34 A N 3.442 126.215 122.820 -0.078 0.000 2.483 34 A HA 0.213 4.967 4.320 0.722 0.000 0.238 34 A C 0.034 177.586 177.584 -0.053 0.000 1.070 34 A CA 0.370 52.378 52.037 -0.048 0.000 0.770 34 A CB -0.139 18.838 19.000 -0.037 0.000 1.008 34 A HN 0.585 nan 8.150 nan 0.000 0.497 35 Q N 0.370 120.166 119.800 -0.006 0.000 2.309 35 Q HA 0.301 5.074 4.340 0.722 0.000 0.273 35 Q C -0.889 175.166 176.000 0.091 0.000 1.040 35 Q CA -0.772 55.044 55.803 0.021 0.000 0.834 35 Q CB 1.706 30.457 28.738 0.021 0.000 1.345 35 Q HN 0.950 nan 8.270 nan 0.000 0.414 36 N N 0.750 119.547 118.700 0.160 0.000 2.708 36 N HA -0.153 5.020 4.740 0.722 0.000 0.255 36 N C -0.171 175.452 175.510 0.189 0.000 1.046 36 N CA 1.320 54.496 53.050 0.211 0.000 0.715 36 N CB -0.882 37.700 38.487 0.158 0.000 0.895 36 N HN 0.737 nan 8.380 nan 0.000 0.545 37 T N -2.701 112.006 114.554 0.256 0.000 3.069 37 T HA 0.692 5.475 4.350 0.722 0.000 0.252 37 T C 0.640 175.494 174.700 0.257 0.000 1.053 37 T CA 0.420 62.679 62.100 0.265 0.000 0.964 37 T CB 0.537 69.593 68.868 0.314 0.000 1.005 37 T HN 0.685 nan 8.240 nan 0.000 0.532 38 A N 0.308 123.210 122.820 0.136 0.000 2.493 38 A HA 0.692 5.446 4.320 0.722 0.000 0.300 38 A C -1.776 175.427 177.584 -0.635 0.000 1.152 38 A CA -0.901 51.011 52.037 -0.208 0.000 0.643 38 A CB 1.018 19.894 19.000 -0.207 0.000 1.316 38 A HN 0.392 nan 8.150 nan 0.000 0.469 39 H N 0.031 118.547 119.070 -0.925 0.000 2.930 39 H HA 0.398 5.387 4.556 0.722 0.000 0.371 39 H C 0.259 175.105 175.328 -0.803 0.000 1.169 39 H CA -0.351 55.102 56.048 -0.992 0.000 1.157 39 H CB 1.972 31.464 29.762 -0.450 0.000 1.789 39 H HN 0.611 nan 8.280 nan 0.000 0.547 40 L N 2.134 122.898 121.223 -0.765 0.000 2.043 40 L HA -0.227 4.547 4.340 0.722 0.000 0.212 40 L C 1.599 178.549 176.870 0.133 0.000 1.075 40 L CA 2.565 57.312 54.840 -0.154 0.000 0.752 40 L CB -0.298 41.609 42.059 -0.252 0.000 0.891 40 L HN 0.726 nan 8.230 nan 0.000 0.432 41 D N -1.262 119.279 120.400 0.236 0.000 2.378 41 D HA -0.239 4.834 4.640 0.722 0.000 0.222 41 D C 1.657 177.915 176.300 -0.071 0.000 0.980 41 D CA 0.854 54.898 54.000 0.074 0.000 0.907 41 D CB -0.341 40.460 40.800 0.002 0.000 0.899 41 D HN 0.492 nan 8.370 nan 0.000 0.527 42 Q N -1.019 118.672 119.800 -0.181 0.000 2.403 42 Q HA 0.167 4.941 4.340 0.722 0.000 0.203 42 Q C -0.506 175.115 176.000 -0.631 0.000 0.932 42 Q CA 0.167 55.683 55.803 -0.479 0.000 0.945 42 Q CB 0.132 28.459 28.738 -0.683 0.000 1.045 42 Q HN 0.306 nan 8.270 nan 0.000 0.511 43 F N 0.289 120.223 119.950 -0.027 0.000 2.540 43 F HA 0.287 5.248 4.527 0.722 0.000 0.317 43 F C -0.016 175.784 175.800 -0.001 0.000 1.104 43 F CA -1.258 56.756 58.000 0.022 0.000 0.913 43 F CB 1.653 40.689 39.000 0.061 0.000 1.170 43 F HN -0.170 nan 8.300 nan 0.000 0.450 44 E N 3.685 123.985 120.200 0.167 0.000 2.200 44 E HA 0.214 4.997 4.350 0.722 0.000 0.283 44 E C -0.427 176.237 176.600 0.107 0.000 1.015 44 E CA -0.834 55.622 56.400 0.094 0.000 0.819 44 E CB 0.982 30.704 29.700 0.036 0.000 1.081 44 E HN 0.566 nan 8.360 nan 0.000 0.397 45 R N 5.656 126.205 120.500 0.083 0.000 2.340 45 R HA 0.166 4.940 4.340 0.722 0.000 0.300 45 R C -0.040 176.284 176.300 0.041 0.000 1.069 45 R CA 0.049 56.185 56.100 0.060 0.000 0.984 45 R CB 0.474 30.806 30.300 0.054 0.000 1.003 45 R HN 0.780 nan 8.270 nan 0.000 0.459 46 I N 2.378 122.963 120.570 0.025 0.000 3.345 46 I HA 0.193 4.796 4.170 0.722 0.000 0.258 46 I C 0.072 176.192 176.117 0.005 0.000 1.134 46 I CA 0.115 61.425 61.300 0.017 0.000 1.457 46 I CB 0.202 38.212 38.000 0.017 0.000 1.425 46 I HN 0.475 nan 8.210 nan 0.000 0.461 47 K N 0.157 120.544 120.400 -0.021 0.000 2.557 47 K HA 0.313 5.066 4.320 0.722 0.000 0.261 47 K C -1.237 175.343 176.600 -0.033 0.000 0.932 47 K CA -0.346 55.934 56.287 -0.013 0.000 0.829 47 K CB 1.875 34.365 32.500 -0.018 0.000 1.358 47 K HN -0.153 nan 8.250 nan 0.000 0.430 48 T N 4.935 119.497 114.554 0.013 0.000 2.729 48 T HA 0.247 5.030 4.350 0.722 0.000 0.296 48 T C 0.894 175.599 174.700 0.009 0.000 0.928 48 T CA -0.339 61.752 62.100 -0.014 0.000 1.045 48 T CB 0.271 69.144 68.868 0.009 0.000 0.902 48 T HN 0.497 nan 8.240 nan 0.000 0.500 49 L N 2.289 123.448 121.223 -0.107 0.000 2.567 49 L HA 0.393 5.167 4.340 0.722 0.000 0.225 49 L C 1.285 178.122 176.870 -0.055 0.000 1.119 49 L CA -0.201 54.594 54.840 -0.076 0.000 0.871 49 L CB -0.027 41.831 42.059 -0.336 0.000 1.036 49 L HN 0.761 nan 8.230 nan 0.000 0.459 50 G N -1.102 107.415 108.800 -0.471 0.000 2.442 50 G HA2 0.404 4.797 3.960 0.722 0.000 0.296 50 G HA3 0.404 4.797 3.960 0.722 0.000 0.296 50 G C -1.547 172.995 174.900 -0.597 0.000 1.564 50 G CA -0.274 44.405 45.100 -0.702 0.000 0.828 50 G HN -0.266 nan 8.290 nan 0.000 0.571 51 T N -0.737 113.487 114.554 -0.550 0.000 3.193 51 T HA 0.802 5.585 4.350 0.722 0.000 0.332 51 T C 0.387 175.016 174.700 -0.120 0.000 1.208 51 T CA 0.981 62.921 62.100 -0.268 0.000 1.080 51 T CB 1.133 69.870 68.868 -0.218 0.000 1.180 51 T HN 2.121 nan 8.240 nan 0.000 0.469 52 G N 2.247 111.001 108.800 -0.076 0.000 3.218 52 G HA2 0.651 5.045 3.960 0.722 0.000 0.143 52 G HA3 0.651 5.045 3.960 0.722 0.000 0.143 52 G C -0.658 174.223 174.900 -0.031 0.000 1.220 52 G CA 0.391 45.472 45.100 -0.031 0.000 1.382 52 G HN 1.038 nan 8.290 nan 0.000 0.682 56 R N -0.953 119.480 120.500 -0.111 0.000 2.774 56 R HA 0.760 5.533 4.340 0.722 0.000 0.272 56 R C -2.049 174.187 176.300 -0.106 0.000 1.000 56 R CA -0.625 55.403 56.100 -0.121 0.000 0.906 56 R CB 2.077 32.309 30.300 -0.114 0.000 1.227 56 R HN 0.536 nan 8.270 nan 0.000 0.468 57 V N 3.350 123.195 119.914 -0.114 0.000 2.588 57 V HA 0.499 5.052 4.120 0.722 0.000 0.304 57 V C -0.211 175.828 176.094 -0.093 0.000 1.042 57 V CA -0.718 61.535 62.300 -0.078 0.000 0.877 57 V CB 1.764 33.563 31.823 -0.039 0.000 0.996 57 V HN 0.724 nan 8.190 nan 0.000 0.425 58 M N 4.460 124.016 119.600 -0.072 0.000 2.535 58 M HA 0.542 5.456 4.480 0.722 0.000 0.314 58 M C -1.033 175.203 176.300 -0.107 0.000 1.153 58 M CA -0.952 54.299 55.300 -0.081 0.000 0.924 58 M CB 2.349 34.923 32.600 -0.043 0.000 1.710 58 M HN 0.469 nan 8.290 nan 0.000 0.451 59 L N 3.774 124.895 121.223 -0.169 0.000 2.367 59 L HA 0.547 5.321 4.340 0.722 0.000 0.275 59 L C -0.642 176.175 176.870 -0.089 0.000 1.129 59 L CA -0.079 54.613 54.840 -0.246 0.000 0.839 59 L CB 0.775 42.591 42.059 -0.405 0.000 1.133 59 L HN 0.554 nan 8.230 nan 0.000 0.453 60 V N 2.115 122.018 119.914 -0.017 0.000 3.102 60 V HA 0.689 5.243 4.120 0.722 0.000 0.312 60 V C -0.879 175.289 176.094 0.122 0.000 1.135 60 V CA -1.122 61.231 62.300 0.088 0.000 1.022 60 V CB 1.829 33.725 31.823 0.122 0.000 1.056 60 V HN 0.820 nan 8.190 nan 0.000 0.436 61 K N 1.079 121.546 120.400 0.111 0.000 2.413 61 K HA 0.402 5.155 4.320 0.722 0.000 0.257 61 K C -0.617 176.076 176.600 0.155 0.000 0.946 61 K CA -0.571 55.680 56.287 -0.061 0.000 0.823 61 K CB 1.021 33.368 32.500 -0.256 0.000 1.109 61 K HN 1.061 nan 8.250 nan 0.000 0.427 62 H N 6.052 125.190 119.070 0.114 0.000 2.944 62 H HA 0.041 5.032 4.556 0.724 0.000 0.278 62 H C 0.721 175.981 175.328 -0.114 0.000 1.083 62 H CA -0.002 56.051 56.048 0.009 0.000 1.479 62 H CB 0.763 30.681 29.762 0.259 0.000 1.486 62 H HN 0.721 nan 8.280 nan 0.000 0.493 63 M N 3.348 122.714 119.600 -0.389 0.000 2.213 63 M HA -0.177 4.736 4.480 0.722 0.000 0.263 63 M C 2.203 178.294 176.300 -0.348 0.000 1.062 63 M CA 1.659 56.773 55.300 -0.311 0.000 1.105 63 M CB -0.021 32.418 32.600 -0.269 0.000 1.385 63 M HN 0.635 nan 8.290 nan 0.000 0.417 64 E N -0.342 119.503 120.200 -0.591 0.000 2.152 64 E HA -0.140 4.643 4.350 0.722 0.000 0.192 64 E C 1.727 178.210 176.600 -0.193 0.000 0.983 64 E CA 1.743 57.906 56.400 -0.394 0.000 0.818 64 E CB 0.209 29.634 29.700 -0.458 0.000 0.758 64 E HN 0.592 nan 8.360 nan 0.000 0.467 65 T N -4.827 109.648 114.554 -0.132 0.000 2.990 65 T HA 0.290 5.073 4.350 0.722 0.000 0.249 65 T C 1.580 176.281 174.700 0.003 0.000 1.039 65 T CA 0.322 62.442 62.100 0.034 0.000 1.036 65 T CB 0.628 69.627 68.868 0.218 0.000 0.994 65 T HN 0.245 nan 8.240 nan 0.000 0.489 66 G N 2.122 110.892 108.800 -0.051 0.000 2.162 66 G HA2 -0.254 4.139 3.960 0.722 0.000 0.260 66 G HA3 -0.254 4.139 3.960 0.722 0.000 0.260 66 G C -0.060 174.773 174.900 -0.111 0.000 0.976 66 G CA -0.060 44.991 45.100 -0.081 0.000 0.655 66 G HN 0.597 nan 8.290 nan 0.000 0.533 67 N N 0.838 119.506 118.700 -0.052 0.000 2.508 67 N HA 0.252 5.425 4.740 0.722 0.000 0.264 67 N C 0.069 175.361 175.510 -0.364 0.000 1.216 67 N CA 0.141 53.088 53.050 -0.172 0.000 0.943 67 N CB 0.288 38.633 38.487 -0.236 0.000 1.113 67 N HN 0.366 nan 8.380 nan 0.000 0.447 68 H N 1.626 120.542 119.070 -0.257 0.000 2.467 68 H HA 0.311 5.299 4.556 0.721 0.000 0.331 68 H C -0.560 174.567 175.328 -0.336 0.000 1.120 68 H CA 0.190 56.124 56.048 -0.189 0.000 1.270 68 H CB 0.831 30.547 29.762 -0.076 0.000 1.466 68 H HN 0.463 nan 8.280 nan 0.000 0.504 69 Y N -0.667 119.757 120.300 0.208 0.000 2.615 69 Y HA 0.452 5.431 4.550 0.715 0.000 0.341 69 Y C -0.254 175.688 175.900 0.071 0.000 1.089 69 Y CA -1.097 57.122 58.100 0.198 0.000 1.049 69 Y CB 1.484 40.069 38.460 0.208 0.000 1.296 69 Y HN 0.674 nan 8.280 nan 0.000 0.470 70 A N 2.273 125.280 122.820 0.311 0.000 2.260 70 A HA 0.681 5.434 4.320 0.722 0.000 0.314 70 A C -0.851 176.785 177.584 0.086 0.000 1.257 70 A CA -0.583 51.546 52.037 0.153 0.000 0.871 70 A CB 0.336 19.472 19.000 0.227 0.000 1.166 70 A HN 0.777 nan 8.150 nan 0.000 0.522 71 M N 3.530 123.131 119.600 0.001 0.000 2.072 71 M HA 0.348 5.261 4.480 0.722 0.000 0.331 71 M C -0.313 175.961 176.300 -0.044 0.000 1.004 71 M CA -0.455 54.809 55.300 -0.059 0.000 0.952 71 M CB 0.677 33.194 32.600 -0.140 0.000 1.511 71 M HN 0.677 nan 8.290 nan 0.000 0.422 72 K N 5.434 125.808 120.400 -0.043 0.000 2.297 72 K HA 0.450 5.203 4.320 0.722 0.000 0.286 72 K C -1.499 175.032 176.600 -0.115 0.000 1.053 72 K CA -0.095 56.156 56.287 -0.060 0.000 0.940 72 K CB 0.534 33.013 32.500 -0.035 0.000 1.019 72 K HN 0.717 nan 8.250 nan 0.000 0.475 73 I N 5.571 126.052 120.570 -0.148 0.000 2.389 73 I HA 0.247 4.850 4.170 0.722 0.000 0.288 73 I C -1.168 174.770 176.117 -0.299 0.000 0.999 73 I CA -1.016 60.118 61.300 -0.276 0.000 1.129 73 I CB 1.381 39.277 38.000 -0.173 0.000 1.288 73 I HN 0.387 nan 8.210 nan 0.000 0.444 74 L N 5.633 126.600 121.223 -0.426 0.000 2.341 74 L HA 0.408 5.181 4.340 0.722 0.000 0.278 74 L C -0.162 176.458 176.870 -0.418 0.000 1.005 74 L CA -0.441 54.183 54.840 -0.361 0.000 0.818 74 L CB 1.449 43.294 42.059 -0.357 0.000 1.259 74 L HN 0.461 nan 8.230 nan 0.000 0.418 75 D N 2.945 123.173 120.400 -0.287 0.000 2.336 75 D HA 0.078 5.152 4.640 0.722 0.000 0.249 75 D C 0.921 177.070 176.300 -0.251 0.000 1.213 75 D CA 0.028 53.880 54.000 -0.247 0.000 0.870 75 D CB 1.061 41.773 40.800 -0.146 0.000 1.076 75 D HN 0.452 nan 8.370 nan 0.000 0.483 76 K N 2.432 122.634 120.400 -0.331 0.000 2.074 76 K HA -0.211 4.542 4.320 0.722 0.000 0.209 76 K C 1.854 178.438 176.600 -0.027 0.000 1.048 76 K CA 1.370 57.456 56.287 -0.335 0.000 0.926 76 K CB 0.192 32.482 32.500 -0.350 0.000 0.713 76 K HN 0.568 nan 8.250 nan 0.000 0.444 77 Q N 0.479 120.263 119.800 -0.027 0.000 2.079 77 Q HA -0.137 4.636 4.340 0.722 0.000 0.200 77 Q C 1.950 177.961 176.000 0.018 0.000 0.974 77 Q CA 1.284 57.099 55.803 0.019 0.000 0.840 77 Q CB 0.018 28.756 28.738 0.000 0.000 0.898 77 Q HN 0.262 nan 8.270 nan 0.000 0.430 78 K N 0.079 120.470 120.400 -0.014 0.000 2.097 78 K HA -0.100 4.653 4.320 0.722 0.000 0.205 78 K C 2.125 178.735 176.600 0.018 0.000 1.050 78 K CA 1.141 57.424 56.287 -0.007 0.000 0.938 78 K CB -0.065 32.416 32.500 -0.032 0.000 0.718 78 K HN 0.026 nan 8.250 nan 0.000 0.442 79 V N 1.230 121.158 119.914 0.022 0.000 2.255 79 V HA -0.244 4.309 4.120 0.722 0.000 0.247 79 V C 2.335 178.508 176.094 0.131 0.000 1.051 79 V CA 1.573 63.925 62.300 0.086 0.000 1.018 79 V CB -0.417 31.474 31.823 0.113 0.000 0.641 79 V HN 0.073 nan 8.190 nan 0.000 0.445 80 V N -0.338 119.668 119.914 0.154 0.000 2.324 80 V HA -0.332 4.221 4.120 0.722 0.000 0.250 80 V C 2.466 178.589 176.094 0.049 0.000 1.060 80 V CA 2.229 64.584 62.300 0.091 0.000 1.042 80 V CB -0.723 31.150 31.823 0.083 0.000 0.650 80 V HN 0.532 nan 8.190 nan 0.000 0.450 81 K N -0.493 119.934 120.400 0.045 0.000 2.097 81 K HA -0.045 4.708 4.320 0.722 0.000 0.205 81 K C 1.865 178.486 176.600 0.036 0.000 1.050 81 K CA 1.140 57.446 56.287 0.031 0.000 0.938 81 K CB -0.202 32.313 32.500 0.025 0.000 0.718 81 K HN 0.381 nan 8.250 nan 0.000 0.442 82 L N 0.917 122.169 121.223 0.048 0.000 2.610 82 L HA -0.000 4.773 4.340 0.722 0.000 0.232 82 L C -0.001 176.908 176.870 0.065 0.000 1.149 82 L CA 0.372 55.249 54.840 0.061 0.000 0.872 82 L CB -0.217 41.887 42.059 0.074 0.000 0.992 82 L HN 0.162 nan 8.230 nan 0.000 0.447 83 K N 0.080 120.508 120.400 0.045 0.000 3.096 83 K HA -0.212 4.541 4.320 0.722 0.000 0.266 83 K C 0.192 176.803 176.600 0.017 0.000 1.043 83 K CA 0.188 56.486 56.287 0.019 0.000 0.758 83 K CB -1.097 31.406 32.500 0.005 0.000 1.260 83 K HN 0.310 nan 8.250 nan 0.000 0.481 84 Q N -0.456 119.385 119.800 0.069 0.000 2.157 84 Q HA 0.247 5.020 4.340 0.722 0.000 0.229 84 Q C 1.462 177.548 176.000 0.143 0.000 0.827 84 Q CA -0.018 55.856 55.803 0.118 0.000 1.055 84 Q CB 0.322 29.172 28.738 0.187 0.000 1.157 84 Q HN 0.478 nan 8.270 nan 0.000 0.482 85 I N 0.284 120.902 120.570 0.080 0.000 2.099 85 I HA -0.302 4.301 4.170 0.722 0.000 0.239 85 I C 2.282 178.452 176.117 0.090 0.000 1.066 85 I CA 1.449 62.788 61.300 0.065 0.000 1.324 85 I CB 0.018 37.908 38.000 -0.183 0.000 1.037 85 I HN 0.174 nan 8.210 nan 0.000 0.401 86 E N 0.522 120.731 120.200 0.015 0.000 2.110 86 E HA -0.225 4.558 4.350 0.722 0.000 0.193 86 E C 2.074 178.791 176.600 0.195 0.000 0.988 86 E CA 1.618 58.053 56.400 0.058 0.000 0.804 86 E CB -0.196 29.500 29.700 -0.007 0.000 0.745 86 E HN 0.532 nan 8.360 nan 0.000 0.458 87 H N -1.478 117.691 119.070 0.165 0.000 2.387 87 H HA -0.063 4.928 4.556 0.725 0.000 0.299 87 H C 1.813 177.257 175.328 0.193 0.000 1.090 87 H CA 1.377 57.543 56.048 0.195 0.000 1.332 87 H CB 0.198 30.097 29.762 0.229 0.000 1.386 87 H HN 0.156 nan 8.280 nan 0.000 0.516 88 T N 0.864 115.614 114.554 0.327 0.000 2.777 88 T HA -0.093 4.690 4.350 0.722 0.000 0.266 88 T C 2.143 177.051 174.700 0.347 0.000 1.040 88 T CA 0.745 63.023 62.100 0.297 0.000 1.141 88 T CB -0.147 68.897 68.868 0.293 0.000 0.868 88 T HN 0.213 nan 8.240 nan 0.000 0.444 89 L N 1.080 122.504 121.223 0.335 0.000 2.056 89 L HA -0.105 4.668 4.340 0.722 0.000 0.207 89 L C 2.590 179.589 176.870 0.214 0.000 1.078 89 L CA 0.900 55.909 54.840 0.282 0.000 0.749 89 L CB -0.660 41.520 42.059 0.201 0.000 0.901 89 L HN 0.199 nan 8.230 nan 0.000 0.433 90 N N 0.235 119.087 118.700 0.254 0.000 2.069 90 N HA -0.251 4.922 4.740 0.722 0.000 0.191 90 N C 1.753 177.440 175.510 0.296 0.000 1.031 90 N CA 1.514 54.740 53.050 0.294 0.000 0.852 90 N CB -0.246 38.438 38.487 0.328 0.000 1.018 90 N HN 0.397 nan 8.380 nan 0.000 0.423 91 E N 0.854 121.220 120.200 0.277 0.000 2.058 91 E HA -0.212 4.571 4.350 0.722 0.000 0.194 91 E C 1.903 178.620 176.600 0.195 0.000 0.997 91 E CA 1.201 57.765 56.400 0.273 0.000 0.801 91 E CB 0.070 29.910 29.700 0.234 0.000 0.746 91 E HN 0.150 nan 8.360 nan 0.000 0.450 92 K N 0.917 121.395 120.400 0.131 0.000 2.062 92 K HA -0.161 4.592 4.320 0.722 0.000 0.205 92 K C 2.317 178.885 176.600 -0.054 0.000 1.051 92 K CA 1.114 57.374 56.287 -0.045 0.000 0.941 92 K CB -0.242 32.061 32.500 -0.328 0.000 0.719 92 K HN 0.044 nan 8.250 nan 0.000 0.440 93 R N 0.558 121.059 120.500 0.001 0.000 2.081 93 R HA -0.063 4.710 4.340 0.722 0.000 0.235 93 R C 2.429 178.845 176.300 0.193 0.000 1.131 93 R CA 1.384 57.484 56.100 -0.000 0.000 0.960 93 R CB -0.209 30.041 30.300 -0.083 0.000 0.856 93 R HN 0.210 nan 8.270 nan 0.000 0.436 94 I N 0.529 121.304 120.570 0.342 0.000 2.163 94 I HA -0.292 4.311 4.170 0.722 0.000 0.240 94 I C 2.247 178.520 176.117 0.261 0.000 1.081 94 I CA 1.134 62.710 61.300 0.459 0.000 1.353 94 I CB -0.177 38.113 38.000 0.484 0.000 1.054 94 I HN 0.218 nan 8.210 nan 0.000 0.407 95 L N 0.481 121.754 121.223 0.083 0.000 2.093 95 L HA -0.225 4.548 4.340 0.722 0.000 0.208 95 L C 2.641 179.495 176.870 -0.027 0.000 1.085 95 L CA 1.228 56.016 54.840 -0.087 0.000 0.755 95 L CB -0.467 41.495 42.059 -0.161 0.000 0.904 95 L HN 0.398 nan 8.230 nan 0.000 0.435 96 Q N -0.324 119.469 119.800 -0.011 0.000 2.364 96 Q HA -0.087 4.686 4.340 0.722 0.000 0.207 96 Q C 1.711 177.726 176.000 0.025 0.000 0.970 96 Q CA 1.531 57.318 55.803 -0.026 0.000 0.888 96 Q CB -0.288 28.407 28.738 -0.072 0.000 0.951 96 Q HN 0.338 nan 8.270 nan 0.000 0.469 97 A N 0.616 123.501 122.820 0.108 0.000 2.140 97 A HA 0.345 5.098 4.320 0.722 0.000 0.209 97 A C 0.887 178.680 177.584 0.348 0.000 1.181 97 A CA 0.271 52.397 52.037 0.149 0.000 0.824 97 A CB 0.078 19.091 19.000 0.022 0.000 0.879 97 A HN 0.329 nan 8.150 nan 0.000 0.480 98 V N -1.344 118.781 119.914 0.352 0.000 2.997 98 V HA 0.520 5.074 4.120 0.722 0.000 0.311 98 V C -0.319 175.931 176.094 0.260 0.000 1.066 98 V CA -0.777 61.767 62.300 0.405 0.000 1.039 98 V CB 1.363 33.404 31.823 0.364 0.000 1.081 98 V HN 0.425 nan 8.190 nan 0.000 0.467 99 N N 1.154 120.029 118.700 0.293 0.000 2.655 99 N HA 0.444 5.617 4.740 0.722 0.000 0.277 99 N C -2.300 173.238 175.510 0.046 0.000 1.177 99 N CA -0.364 52.767 53.050 0.135 0.000 0.882 99 N CB 1.536 40.105 38.487 0.136 0.000 1.481 99 N HN 0.745 nan 8.380 nan 0.000 0.547 100 F N 4.208 123.993 119.950 -0.275 0.000 2.665 100 F HA 0.489 5.438 4.527 0.705 0.000 0.308 100 F C -2.112 173.469 175.800 -0.365 0.000 1.112 100 F CA -1.591 56.153 58.000 -0.426 0.000 0.972 100 F CB 1.970 40.505 39.000 -0.774 0.000 1.295 100 F HN 0.259 nan 8.300 nan 0.000 0.440 101 P HA -0.095 nan 4.420 nan 0.000 0.218 101 P C 0.453 177.339 177.300 -0.690 0.000 1.148 101 P CA 1.524 63.994 63.100 -1.050 0.000 0.822 101 P CB 0.007 30.689 31.700 -1.697 0.000 0.784 102 F N -1.483 118.357 119.950 -0.183 0.000 2.668 102 F HA 0.296 4.855 4.527 0.054 0.000 0.297 102 F C 0.705 176.581 175.800 0.127 0.000 1.124 102 F CA -0.616 57.398 58.000 0.025 0.000 1.353 102 F CB -0.664 38.389 39.000 0.088 0.000 0.992 102 F HN -0.204 nan 8.300 nan 0.000 0.524 103 L N 0.432 121.780 121.223 0.207 0.000 2.346 103 L HA 0.429 5.202 4.340 0.722 0.000 0.274 103 L C 0.372 177.299 176.870 0.095 0.000 1.007 103 L CA -1.046 53.905 54.840 0.184 0.000 0.818 103 L CB 2.084 44.237 42.059 0.156 0.000 1.284 103 L HN 0.071 nan 8.230 nan 0.000 0.424 104 T N -0.622 113.992 114.554 0.100 0.000 2.769 104 T HA 0.088 4.871 4.350 0.722 0.000 0.293 104 T C -0.082 174.623 174.700 0.008 0.000 0.931 104 T CA -0.550 61.596 62.100 0.077 0.000 1.139 104 T CB 0.511 69.450 68.868 0.117 0.000 0.881 104 T HN 0.512 nan 8.240 nan 0.000 0.532 105 K N 3.280 123.690 120.400 0.016 0.000 2.322 105 K HA 0.213 4.966 4.320 0.722 0.000 0.283 105 K C -0.314 176.263 176.600 -0.038 0.000 1.042 105 K CA -0.880 55.396 56.287 -0.019 0.000 0.958 105 K CB 0.451 32.944 32.500 -0.011 0.000 0.984 105 K HN 0.582 nan 8.250 nan 0.000 0.473 106 L N 5.550 126.728 121.223 -0.075 0.000 2.385 106 L HA 0.048 4.821 4.340 0.722 0.000 0.281 106 L C 0.981 177.746 176.870 -0.175 0.000 1.106 106 L CA 0.690 55.470 54.840 -0.100 0.000 0.856 106 L CB 0.603 42.606 42.059 -0.093 0.000 1.186 106 L HN 0.758 nan 8.230 nan 0.000 0.453 107 E N 4.395 124.429 120.200 -0.278 0.000 2.166 107 E HA 0.111 4.894 4.350 0.722 0.000 0.192 107 E C -0.460 175.582 176.600 -0.931 0.000 0.967 107 E CA 0.874 56.895 56.400 -0.631 0.000 0.840 107 E CB 0.276 29.475 29.700 -0.836 0.000 0.795 107 E HN 0.470 nan 8.360 nan 0.000 0.470 108 F N -0.453 119.424 119.950 -0.121 0.000 2.645 108 F HA 0.331 5.294 4.527 0.726 0.000 0.310 108 F C -0.186 175.621 175.800 0.012 0.000 1.102 108 F CA -1.083 56.917 58.000 -0.001 0.000 0.952 108 F CB 1.862 40.931 39.000 0.114 0.000 1.326 108 F HN -0.280 nan 8.300 nan 0.000 0.456 109 S N 1.074 116.950 115.700 0.293 0.000 2.556 109 S HA 0.941 5.844 4.470 0.722 0.000 0.271 109 S C -1.366 173.455 174.600 0.369 0.000 1.135 109 S CA -0.704 57.586 58.200 0.149 0.000 0.858 109 S CB 2.390 65.547 63.200 -0.072 0.000 1.114 109 S HN 0.971 nan 8.310 nan 0.000 0.468 110 F N -1.376 118.771 119.950 0.328 0.000 2.926 110 F HA 0.846 5.806 4.527 0.722 0.000 0.321 110 F C -1.608 174.445 175.800 0.422 0.000 1.168 110 F CA -1.105 57.078 58.000 0.305 0.000 0.890 110 F CB 0.980 40.066 39.000 0.143 0.000 1.357 110 F HN 0.914 nan 8.300 nan 0.000 0.468 111 K N -0.111 120.591 120.400 0.503 0.000 2.551 111 K HA 0.678 5.431 4.320 0.722 0.000 0.269 111 K C -2.269 174.505 176.600 0.290 0.000 0.949 111 K CA -0.721 55.733 56.287 0.278 0.000 0.849 111 K CB 2.969 35.485 32.500 0.026 0.000 1.411 111 K HN 0.782 nan 8.250 nan 0.000 0.432 112 D N -0.131 120.408 120.400 0.232 0.000 2.784 112 D HA 0.168 5.242 4.640 0.722 0.000 0.256 112 D C 0.337 176.677 176.300 0.067 0.000 1.129 112 D CA -0.655 53.436 54.000 0.152 0.000 1.102 112 D CB 0.111 41.014 40.800 0.172 0.000 1.330 112 D HN 0.650 nan 8.370 nan 0.000 0.626 113 N N -1.025 117.710 118.700 0.060 0.000 2.149 113 N HA -0.125 5.049 4.740 0.722 0.000 0.188 113 N C 1.147 176.654 175.510 -0.005 0.000 1.019 113 N CA 1.335 54.404 53.050 0.033 0.000 0.857 113 N CB 0.014 38.524 38.487 0.038 0.000 0.997 113 N HN 0.205 nan 8.380 nan 0.000 0.426 114 S N -0.638 115.049 115.700 -0.022 0.000 2.545 114 S HA 0.175 5.079 4.470 0.722 0.000 0.232 114 S C 0.154 174.639 174.600 -0.191 0.000 1.070 114 S CA -0.104 58.052 58.200 -0.074 0.000 0.923 114 S CB 0.395 63.570 63.200 -0.041 0.000 0.806 114 S HN 0.248 nan 8.310 nan 0.000 0.506 115 N N 0.719 119.265 118.700 -0.256 0.000 2.312 115 N HA 0.537 5.710 4.740 0.722 0.000 0.296 115 N C -1.354 173.689 175.510 -0.778 0.000 1.193 115 N CA -0.431 52.283 53.050 -0.562 0.000 0.773 115 N CB 1.486 39.531 38.487 -0.736 0.000 1.435 115 N HN 0.073 nan 8.380 nan 0.000 0.484 116 L N 1.057 121.688 121.223 -0.986 0.000 2.331 116 L HA 0.541 5.314 4.340 0.722 0.000 0.275 116 L C -1.073 175.197 176.870 -1.001 0.000 1.022 116 L CA -0.766 53.442 54.840 -1.053 0.000 0.812 116 L CB 0.728 41.975 42.059 -1.352 0.000 1.257 116 L HN 0.423 nan 8.230 nan 0.000 0.435 117 Y N 2.044 122.071 120.300 -0.454 0.000 2.406 117 Y HA 0.616 5.598 4.550 0.720 0.000 0.340 117 Y C -0.306 175.380 175.900 -0.356 0.000 0.975 117 Y CA -0.670 57.087 58.100 -0.572 0.000 1.056 117 Y CB 2.175 39.844 38.460 -1.318 0.000 1.210 117 Y HN 0.407 nan 8.280 nan 0.000 0.448 118 M N 4.032 123.574 119.600 -0.097 0.000 2.151 118 M HA 0.490 5.403 4.480 0.722 0.000 0.290 118 M C -1.551 174.709 176.300 -0.068 0.000 0.965 118 M CA -0.733 54.541 55.300 -0.044 0.000 0.930 118 M CB 1.906 34.520 32.600 0.023 0.000 1.560 118 M HN 0.315 nan 8.290 nan 0.000 0.438 119 V N 4.756 124.636 119.914 -0.058 0.000 2.370 119 V HA 0.546 5.099 4.120 0.722 0.000 0.283 119 V C -0.213 175.850 176.094 -0.052 0.000 1.023 119 V CA -0.248 62.014 62.300 -0.063 0.000 0.857 119 V CB 1.465 33.254 31.823 -0.058 0.000 0.985 119 V HN 0.891 nan 8.190 nan 0.000 0.443 120 M N 2.497 122.119 119.600 0.036 0.000 2.690 120 M HA 0.451 5.364 4.480 0.722 0.000 0.302 120 M C 0.010 176.478 176.300 0.279 0.000 1.234 120 M CA -0.549 54.806 55.300 0.092 0.000 0.853 120 M CB 2.111 34.767 32.600 0.093 0.000 1.748 120 M HN 0.687 nan 8.290 nan 0.000 0.469 121 E N 1.072 121.433 120.200 0.269 0.000 2.529 121 E HA -0.114 4.669 4.350 0.722 0.000 0.259 121 E C -1.670 175.130 176.600 0.333 0.000 0.966 121 E CA 0.209 56.808 56.400 0.331 0.000 0.937 121 E CB 0.535 30.350 29.700 0.193 0.000 0.923 121 E HN 0.469 nan 8.360 nan 0.000 0.468 122 Y N 3.527 123.949 120.300 0.203 0.000 2.327 122 Y HA 0.434 5.424 4.550 0.734 0.000 0.336 122 Y C -0.703 175.295 175.900 0.164 0.000 1.035 122 Y CA -1.059 57.141 58.100 0.167 0.000 1.165 122 Y CB 1.160 39.704 38.460 0.139 0.000 1.181 122 Y HN 0.480 nan 8.280 nan 0.000 0.494 123 A N 9.493 132.121 122.820 -0.321 0.000 2.394 123 A HA 0.427 5.181 4.320 0.722 0.000 0.333 123 A C -2.183 175.133 177.584 -0.447 0.000 1.397 123 A CA -1.535 50.341 52.037 -0.270 0.000 0.884 123 A CB 0.248 19.256 19.000 0.014 0.000 1.147 123 A HN 0.683 nan 8.150 nan 0.000 0.505 124 P HA -0.027 nan 4.420 nan 0.000 0.237 124 P C 1.353 178.665 177.300 0.022 0.000 1.178 124 P CA 1.154 64.087 63.100 -0.278 0.000 0.766 124 P CB 0.207 31.807 31.700 -0.167 0.000 0.876 125 G N -0.139 108.629 108.800 -0.054 0.000 2.509 125 G HA2 0.226 4.619 3.960 0.722 0.000 0.218 125 G HA3 0.226 4.619 3.960 0.722 0.000 0.218 125 G C 0.877 175.692 174.900 -0.142 0.000 1.124 125 G CA 0.528 45.595 45.100 -0.055 0.000 0.776 125 G HN 0.627 nan 8.290 nan 0.000 0.547 126 G N -0.496 108.075 108.800 -0.381 0.000 2.728 126 G HA2 -0.160 4.233 3.960 0.722 0.000 0.294 126 G HA3 -0.160 4.233 3.960 0.722 0.000 0.294 126 G C -0.444 174.272 174.900 -0.307 0.000 1.342 126 G CA -0.387 44.194 45.100 -0.865 0.000 0.866 126 G HN 0.456 nan 8.290 nan 0.000 0.534 127 E N -0.295 119.782 120.200 -0.204 0.000 2.366 127 E HA 0.331 5.115 4.350 0.722 0.000 0.266 127 E C 1.683 178.345 176.600 0.103 0.000 1.051 127 E CA -0.126 56.300 56.400 0.043 0.000 0.884 127 E CB 1.076 30.869 29.700 0.154 0.000 1.006 127 E HN 0.548 nan 8.360 nan 0.000 0.417 128 M N 3.392 123.058 119.600 0.110 0.000 2.108 128 M HA -0.191 4.723 4.480 0.722 0.000 0.261 128 M C 1.779 178.200 176.300 0.201 0.000 1.066 128 M CA 1.551 56.931 55.300 0.135 0.000 1.107 128 M CB -0.116 32.507 32.600 0.039 0.000 1.356 128 M HN 0.725 nan 8.290 nan 0.000 0.406 129 F N 0.863 120.850 119.950 0.061 0.000 2.063 129 F HA -0.345 4.612 4.527 0.716 0.000 0.298 129 F C 2.212 178.039 175.800 0.044 0.000 1.105 129 F CA 2.495 60.522 58.000 0.046 0.000 1.215 129 F CB -0.747 38.283 39.000 0.051 0.000 0.972 129 F HN 0.189 nan 8.300 nan 0.000 0.483 130 S N -1.189 114.599 115.700 0.145 0.000 2.359 130 S HA -0.313 4.590 4.470 0.722 0.000 0.224 130 S C 1.852 176.430 174.600 -0.036 0.000 1.035 130 S CA 1.658 59.879 58.200 0.034 0.000 1.018 130 S CB -0.785 62.483 63.200 0.113 0.000 0.876 130 S HN 0.697 nan 8.310 nan 0.000 0.448 131 H N 0.625 119.675 119.070 -0.032 0.000 2.395 131 H HA 0.083 5.077 4.556 0.729 0.000 0.299 131 H C 1.972 177.293 175.328 -0.012 0.000 1.070 131 H CA 1.202 57.231 56.048 -0.032 0.000 1.356 131 H CB -0.328 29.433 29.762 -0.002 0.000 1.401 131 H HN 0.218 nan 8.280 nan 0.000 0.524 132 L N 0.414 121.634 121.223 -0.004 0.000 2.017 132 L HA -0.109 4.664 4.340 0.722 0.000 0.208 132 L C 2.128 178.749 176.870 -0.415 0.000 1.073 132 L CA 1.588 56.195 54.840 -0.387 0.000 0.745 132 L CB -0.505 41.259 42.059 -0.493 0.000 0.894 132 L HN 0.146 nan 8.230 nan 0.000 0.432 133 R N -0.339 119.900 120.500 -0.434 0.000 2.096 133 R HA -0.149 4.624 4.340 0.722 0.000 0.235 133 R C 2.398 178.529 176.300 -0.283 0.000 1.127 133 R CA 1.490 57.346 56.100 -0.407 0.000 0.968 133 R CB -0.745 29.213 30.300 -0.570 0.000 0.861 133 R HN 0.471 nan 8.270 nan 0.000 0.440 134 R N 0.560 120.901 120.500 -0.265 0.000 2.062 134 R HA -0.054 4.719 4.340 0.722 0.000 0.231 134 R C 2.003 178.170 176.300 -0.221 0.000 1.136 134 R CA 1.223 57.196 56.100 -0.213 0.000 0.948 134 R CB -0.051 30.129 30.300 -0.200 0.000 0.845 134 R HN 0.028 nan 8.270 nan 0.000 0.430 135 I N -0.172 120.222 120.570 -0.294 0.000 2.676 135 I HA 0.011 4.614 4.170 0.722 0.000 0.259 135 I C 1.860 177.874 176.117 -0.173 0.000 1.194 135 I CA 1.585 62.744 61.300 -0.235 0.000 1.473 135 I CB -0.971 36.877 38.000 -0.254 0.000 1.096 135 I HN 0.653 nan 8.210 nan 0.000 0.443 136 G N 1.720 110.393 108.800 -0.212 0.000 3.922 136 G HA2 -0.244 4.149 3.960 0.722 0.000 0.208 136 G HA3 -0.244 4.149 3.960 0.722 0.000 0.208 136 G C 0.547 175.307 174.900 -0.233 0.000 1.491 136 G CA 0.101 45.092 45.100 -0.181 0.000 1.017 136 G HN 0.545 nan 8.290 nan 0.000 0.603 137 R N -0.667 119.708 120.500 -0.210 0.000 2.739 137 R HA 0.741 5.514 4.340 0.722 0.000 0.271 137 R C -1.261 174.983 176.300 -0.094 0.000 1.010 137 R CA -0.983 54.967 56.100 -0.251 0.000 0.897 137 R CB 0.942 31.155 30.300 -0.144 0.000 1.236 137 R HN 0.238 nan 8.270 nan 0.000 0.466 138 F N 0.893 120.797 119.950 -0.077 0.000 2.399 138 F HA 0.381 5.341 4.527 0.721 0.000 0.328 138 F C 1.011 176.806 175.800 -0.009 0.000 1.084 138 F CA -1.190 56.765 58.000 -0.075 0.000 1.053 138 F CB 1.718 40.603 39.000 -0.192 0.000 1.209 138 F HN 0.717 nan 8.300 nan 0.000 0.502 139 S N 0.672 116.522 115.700 0.249 0.000 2.585 139 S HA 0.111 5.014 4.470 0.722 0.000 0.273 139 S C 0.889 175.573 174.600 0.140 0.000 1.339 139 S CA -0.542 57.737 58.200 0.132 0.000 1.028 139 S CB 0.681 63.927 63.200 0.077 0.000 0.906 139 S HN 0.678 nan 8.310 nan 0.000 0.528 140 E N 1.614 121.874 120.200 0.100 0.000 2.085 140 E HA -0.125 4.658 4.350 0.722 0.000 0.194 140 E C -0.802 175.793 176.600 -0.008 0.000 0.994 140 E CA 1.465 57.957 56.400 0.153 0.000 0.801 140 E CB -1.396 28.416 29.700 0.187 0.000 0.743 140 E HN 0.612 nan 8.360 nan 0.000 0.453 141 P HA -0.170 nan 4.420 nan 0.000 0.216 141 P C 1.161 178.390 177.300 -0.119 0.000 1.153 141 P CA 1.303 64.291 63.100 -0.187 0.000 0.848 141 P CB -0.093 31.502 31.700 -0.176 0.000 0.787 142 H N -0.546 118.417 119.070 -0.177 0.000 2.321 142 H HA -0.066 4.918 4.556 0.714 0.000 0.300 142 H C 1.862 177.063 175.328 -0.212 0.000 1.087 142 H CA 1.145 57.022 56.048 -0.285 0.000 1.319 142 H CB -0.114 29.498 29.762 -0.251 0.000 1.379 142 H HN -0.006 nan 8.280 nan 0.000 0.501 143 A N 1.015 123.943 122.820 0.180 0.000 1.930 143 A HA -0.165 4.588 4.320 0.722 0.000 0.217 143 A C 2.362 180.131 177.584 0.309 0.000 1.175 143 A CA 1.398 53.631 52.037 0.326 0.000 0.627 143 A CB -0.573 18.652 19.000 0.375 0.000 0.815 143 A HN 0.473 nan 8.150 nan 0.000 0.443 144 R N -1.614 118.944 120.500 0.096 0.000 2.092 144 R HA -0.144 4.629 4.340 0.722 0.000 0.231 144 R C 1.932 178.217 176.300 -0.027 0.000 1.119 144 R CA 1.702 57.694 56.100 -0.181 0.000 0.970 144 R CB -0.454 29.332 30.300 -0.856 0.000 0.864 144 R HN 0.479 nan 8.270 nan 0.000 0.440 145 F N 0.555 120.352 119.950 -0.256 0.000 2.095 145 F HA -0.257 4.729 4.527 0.765 0.000 0.298 145 F C 1.389 177.055 175.800 -0.224 0.000 1.104 145 F CA 1.566 59.363 58.000 -0.339 0.000 1.232 145 F CB -0.401 38.276 39.000 -0.538 0.000 0.987 145 F HN 0.010 nan 8.300 nan 0.000 0.475 146 Y N 0.332 120.595 120.300 -0.061 0.000 2.184 146 Y HA 0.032 5.004 4.550 0.702 0.000 0.290 146 Y C 2.678 178.530 175.900 -0.081 0.000 1.129 146 Y CA 0.673 58.678 58.100 -0.157 0.000 1.144 146 Y CB -1.656 36.836 38.460 0.052 0.000 0.995 146 Y HN 0.141 nan 8.280 nan 0.000 0.513 147 A N 0.347 123.337 122.820 0.283 0.000 1.948 147 A HA -0.201 4.553 4.320 0.722 0.000 0.220 147 A C 2.500 180.275 177.584 0.319 0.000 1.177 147 A CA 2.187 54.441 52.037 0.361 0.000 0.636 147 A CB -1.246 18.121 19.000 0.612 0.000 0.815 147 A HN 0.407 nan 8.150 nan 0.000 0.449 148 A N -0.823 122.142 122.820 0.241 0.000 1.933 148 A HA -0.213 4.540 4.320 0.722 0.000 0.218 148 A C 2.106 179.781 177.584 0.152 0.000 1.175 148 A CA 1.696 53.833 52.037 0.167 0.000 0.628 148 A CB -0.527 18.329 19.000 -0.240 0.000 0.814 148 A HN 0.679 nan 8.150 nan 0.000 0.444 149 Q N -0.668 119.031 119.800 -0.169 0.000 2.119 149 Q HA -0.079 4.694 4.340 0.722 0.000 0.201 149 Q C 1.892 177.829 176.000 -0.105 0.000 0.972 149 Q CA 1.116 56.671 55.803 -0.414 0.000 0.847 149 Q CB -0.219 27.919 28.738 -1.001 0.000 0.903 149 Q HN 0.586 nan 8.270 nan 0.000 0.433 150 I N 0.136 120.641 120.570 -0.108 0.000 2.315 150 I HA -0.192 4.412 4.170 0.722 0.000 0.248 150 I C 2.246 178.208 176.117 -0.258 0.000 1.117 150 I CA 1.008 62.145 61.300 -0.270 0.000 1.404 150 I CB -1.125 36.687 38.000 -0.313 0.000 1.071 150 I HN 0.053 nan 8.210 nan 0.000 0.419 151 V N 1.057 121.018 119.914 0.079 0.000 2.261 151 V HA -0.253 4.300 4.120 0.722 0.000 0.246 151 V C 2.630 178.871 176.094 0.245 0.000 1.047 151 V CA 1.558 64.016 62.300 0.263 0.000 1.015 151 V CB -0.565 31.387 31.823 0.214 0.000 0.642 151 V HN 0.305 nan 8.190 nan 0.000 0.446 152 L N -0.332 121.068 121.223 0.295 0.000 2.083 152 L HA -0.174 4.599 4.340 0.722 0.000 0.209 152 L C 2.600 179.669 176.870 0.333 0.000 1.083 152 L CA 1.911 56.985 54.840 0.390 0.000 0.752 152 L CB -0.945 41.526 42.059 0.687 0.000 0.899 152 L HN 0.377 nan 8.230 nan 0.000 0.433 153 T N -0.552 114.217 114.554 0.357 0.000 2.777 153 T HA -0.114 4.669 4.350 0.722 0.000 0.266 153 T C 1.682 176.447 174.700 0.108 0.000 1.040 153 T CA 1.064 63.286 62.100 0.203 0.000 1.141 153 T CB -0.210 68.829 68.868 0.286 0.000 0.868 153 T HN 0.058 nan 8.240 nan 0.000 0.444 154 F N 1.622 121.462 119.950 -0.184 0.000 2.146 154 F HA 0.063 5.033 4.527 0.739 0.000 0.298 154 F C 2.474 177.982 175.800 -0.486 0.000 1.096 154 F CA 0.268 57.926 58.000 -0.570 0.000 1.275 154 F CB -1.026 37.423 39.000 -0.918 0.000 1.008 154 F HN 0.276 nan 8.300 nan 0.000 0.480 155 E N -0.594 119.673 120.200 0.112 0.000 2.070 155 E HA -0.322 4.461 4.350 0.722 0.000 0.197 155 E C 2.308 178.916 176.600 0.013 0.000 1.004 155 E CA 1.673 58.147 56.400 0.123 0.000 0.805 155 E CB -0.527 29.245 29.700 0.119 0.000 0.744 155 E HN 0.431 nan 8.360 nan 0.000 0.451 156 Y N 1.032 121.197 120.300 -0.225 0.000 2.114 156 Y HA -0.222 4.779 4.550 0.752 0.000 0.284 156 Y C 2.033 177.779 175.900 -0.256 0.000 1.143 156 Y CA 1.858 59.755 58.100 -0.338 0.000 1.135 156 Y CB -0.345 37.578 38.460 -0.895 0.000 0.980 156 Y HN 0.032 nan 8.280 nan 0.000 0.499 157 L N -0.785 120.332 121.223 -0.177 0.000 2.017 157 L HA -0.285 4.488 4.340 0.722 0.000 0.208 157 L C 2.523 179.292 176.870 -0.168 0.000 1.073 157 L CA 1.574 56.295 54.840 -0.198 0.000 0.745 157 L CB -0.832 41.209 42.059 -0.031 0.000 0.894 157 L HN 0.321 nan 8.230 nan 0.000 0.432 158 H N -0.604 118.355 119.070 -0.184 0.000 2.421 158 H HA -0.110 4.885 4.556 0.733 0.000 0.298 158 H C 2.593 177.812 175.328 -0.181 0.000 1.087 158 H CA 1.335 57.288 56.048 -0.158 0.000 1.330 158 H CB -0.543 29.194 29.762 -0.041 0.000 1.388 158 H HN 0.402 nan 8.280 nan 0.000 0.526 159 S N 0.218 115.864 115.700 -0.091 0.000 2.419 159 S HA -0.082 4.821 4.470 0.722 0.000 0.233 159 S C 1.582 176.017 174.600 -0.275 0.000 1.016 159 S CA 0.728 58.834 58.200 -0.158 0.000 0.974 159 S CB -0.242 62.859 63.200 -0.165 0.000 0.786 159 S HN 0.103 nan 8.310 nan 0.000 0.492 160 L N 2.002 122.959 121.223 -0.443 0.000 2.629 160 L HA 0.328 5.101 4.340 0.722 0.000 0.230 160 L C 0.166 176.752 176.870 -0.473 0.000 1.151 160 L CA 0.257 54.726 54.840 -0.617 0.000 0.924 160 L CB -1.167 40.192 42.059 -1.167 0.000 1.137 160 L HN 0.225 nan 8.230 nan 0.000 0.457 161 D N -0.459 119.767 120.400 -0.291 0.000 2.945 161 D HA -0.225 4.848 4.640 0.722 0.000 0.225 161 D C 0.096 176.269 176.300 -0.212 0.000 1.158 161 D CA 0.629 54.496 54.000 -0.222 0.000 0.805 161 D CB -1.210 39.469 40.800 -0.202 0.000 1.098 161 D HN 0.268 nan 8.370 nan 0.000 0.426 162 L N 0.970 122.073 121.223 -0.200 0.000 2.275 162 L HA 0.530 5.304 4.340 0.722 0.000 0.288 162 L C 0.726 177.580 176.870 -0.026 0.000 1.046 162 L CA -0.584 54.191 54.840 -0.108 0.000 0.805 162 L CB 1.773 43.773 42.059 -0.099 0.000 1.193 162 L HN 0.014 nan 8.230 nan 0.000 0.426 163 I N 1.793 122.333 120.570 -0.050 0.000 2.437 163 I HA 0.118 4.721 4.170 0.722 0.000 0.298 163 I C -0.023 176.085 176.117 -0.015 0.000 0.984 163 I CA -0.211 61.044 61.300 -0.076 0.000 1.214 163 I CB 1.838 39.764 38.000 -0.124 0.000 1.365 163 I HN 0.634 nan 8.210 nan 0.000 0.469 164 Y N 6.850 127.019 120.300 -0.219 0.000 2.314 164 Y HA 0.258 5.263 4.550 0.758 0.000 0.294 164 Y C 1.296 177.103 175.900 -0.154 0.000 1.139 164 Y CA 0.673 58.614 58.100 -0.264 0.000 1.162 164 Y CB 0.218 38.470 38.460 -0.346 0.000 1.121 164 Y HN 0.655 nan 8.280 nan 0.000 0.529 165 R N 0.100 120.383 120.500 -0.363 0.000 3.951 165 R HA -0.219 4.554 4.340 0.722 0.000 0.352 165 R C -0.528 175.582 176.300 -0.317 0.000 1.178 165 R CA 1.063 56.995 56.100 -0.279 0.000 0.949 165 R CB -2.067 28.137 30.300 -0.159 0.000 1.452 165 R HN 0.373 nan 8.270 nan 0.000 0.540 166 D N 0.123 120.086 120.400 -0.729 0.000 2.712 166 D HA 0.127 5.201 4.640 0.722 0.000 0.300 166 D C -0.747 175.436 176.300 -0.194 0.000 1.521 166 D CA -0.399 53.333 54.000 -0.446 0.000 0.790 166 D CB 0.360 40.843 40.800 -0.529 0.000 1.155 166 D HN 0.012 nan 8.370 nan 0.000 0.456 167 L N 2.398 123.665 121.223 0.073 0.000 2.477 167 L HA 0.234 5.007 4.340 0.722 0.000 0.272 167 L C -0.005 176.752 176.870 -0.188 0.000 1.157 167 L CA 0.893 55.894 54.840 0.268 0.000 0.889 167 L CB -0.221 42.119 42.059 0.468 0.000 1.158 167 L HN 0.094 nan 8.230 nan 0.000 0.473 168 K N 2.988 123.270 120.400 -0.197 0.000 2.642 168 K HA 0.444 5.198 4.320 0.722 0.000 0.290 168 K C -2.763 173.790 176.600 -0.077 0.000 1.006 168 K CA -1.443 54.570 56.287 -0.456 0.000 0.869 168 K CB 0.526 32.688 32.500 -0.563 0.000 1.499 168 K HN -0.012 nan 8.250 nan 0.000 0.403 169 P HA -0.153 nan 4.420 nan 0.000 0.218 169 P C 0.272 177.676 177.300 0.174 0.000 1.148 169 P CA 1.289 64.480 63.100 0.152 0.000 0.822 169 P CB 0.137 31.988 31.700 0.251 0.000 0.784 170 E N -0.977 119.285 120.200 0.105 0.000 2.265 170 E HA -0.111 4.672 4.350 0.722 0.000 0.196 170 E C 0.849 177.481 176.600 0.053 0.000 0.996 170 E CA 0.825 57.231 56.400 0.009 0.000 0.832 170 E CB -0.620 28.982 29.700 -0.163 0.000 0.756 170 E HN 0.241 nan 8.360 nan 0.000 0.491 171 N N -0.182 118.560 118.700 0.070 0.000 2.275 171 N HA 0.176 5.349 4.740 0.722 0.000 0.236 171 N C -0.951 174.646 175.510 0.144 0.000 1.154 171 N CA 0.080 53.202 53.050 0.119 0.000 0.866 171 N CB 0.680 39.253 38.487 0.142 0.000 1.093 171 N HN 0.059 nan 8.380 nan 0.000 0.515 172 L N 1.140 122.430 121.223 0.111 0.000 2.377 172 L HA 0.479 5.253 4.340 0.722 0.000 0.270 172 L C -0.529 176.383 176.870 0.070 0.000 0.991 172 L CA -0.494 54.394 54.840 0.080 0.000 0.851 172 L CB 1.314 43.388 42.059 0.025 0.000 1.218 172 L HN -0.183 nan 8.230 nan 0.000 0.420 173 M N 4.099 123.755 119.600 0.093 0.000 2.314 173 M HA 0.461 5.374 4.480 0.722 0.000 0.342 173 M C -0.208 176.123 176.300 0.051 0.000 1.171 173 M CA -0.688 54.666 55.300 0.088 0.000 1.098 173 M CB 1.747 34.436 32.600 0.148 0.000 1.559 173 M HN 0.244 nan 8.290 nan 0.000 0.459 174 I N 2.469 123.054 120.570 0.025 0.000 2.353 174 I HA 0.209 4.812 4.170 0.722 0.000 0.293 174 I C 0.269 176.400 176.117 0.024 0.000 0.992 174 I CA -0.775 60.543 61.300 0.031 0.000 1.268 174 I CB 0.610 38.627 38.000 0.028 0.000 1.387 174 I HN 0.616 nan 8.210 nan 0.000 0.478 175 D N 4.558 124.994 120.400 0.060 0.000 2.506 175 D HA 0.095 5.168 4.640 0.722 0.000 0.272 175 D C 0.663 176.967 176.300 0.007 0.000 1.214 175 D CA -0.422 53.600 54.000 0.035 0.000 1.067 175 D CB 0.611 41.457 40.800 0.076 0.000 1.117 175 D HN 0.323 nan 8.370 nan 0.000 0.578 176 Q N -1.329 118.473 119.800 0.004 0.000 2.364 176 Q HA -0.108 4.665 4.340 0.722 0.000 0.207 176 Q C 1.250 177.243 176.000 -0.011 0.000 0.970 176 Q CA 1.609 57.413 55.803 0.002 0.000 0.888 176 Q CB -0.118 28.645 28.738 0.041 0.000 0.951 176 Q HN 0.484 nan 8.270 nan 0.000 0.469 177 Q N -1.681 118.140 119.800 0.035 0.000 2.360 177 Q HA 0.321 5.094 4.340 0.722 0.000 0.202 177 Q C 0.881 176.962 176.000 0.136 0.000 0.915 177 Q CA 0.670 56.521 55.803 0.080 0.000 0.943 177 Q CB 0.512 29.321 28.738 0.118 0.000 1.064 177 Q HN 0.413 nan 8.270 nan 0.000 0.511 178 G N -0.956 107.880 108.800 0.060 0.000 2.179 178 G HA2 -0.324 4.069 3.960 0.722 0.000 0.260 178 G HA3 -0.324 4.069 3.960 0.722 0.000 0.260 178 G C -0.273 174.785 174.900 0.262 0.000 0.977 178 G CA -0.051 45.060 45.100 0.019 0.000 0.641 178 G HN 0.292 nan 8.290 nan 0.000 0.533 179 Y N 0.627 121.056 120.300 0.215 0.000 2.326 179 Y HA 0.615 5.551 4.550 0.643 0.000 0.324 179 Y C 1.124 177.103 175.900 0.130 0.000 1.291 179 Y CA -0.724 57.502 58.100 0.209 0.000 1.348 179 Y CB 0.605 39.168 38.460 0.172 0.000 1.294 179 Y HN 0.318 nan 8.280 nan 0.000 0.525 180 I N 0.430 121.104 120.570 0.173 0.000 2.664 180 I HA 0.494 5.097 4.170 0.722 0.000 0.308 180 I C -1.188 175.040 176.117 0.185 0.000 0.984 180 I CA -1.481 59.877 61.300 0.097 0.000 1.213 180 I CB 1.486 39.460 38.000 -0.043 0.000 1.379 180 I HN 0.441 nan 8.210 nan 0.000 0.501 181 K N 4.604 125.096 120.400 0.154 0.000 2.426 181 K HA 0.473 5.226 4.320 0.722 0.000 0.254 181 K C -1.181 175.521 176.600 0.171 0.000 0.936 181 K CA -0.790 55.610 56.287 0.188 0.000 0.801 181 K CB 2.437 35.036 32.500 0.165 0.000 1.139 181 K HN 0.524 nan 8.250 nan 0.000 0.424 182 V N 2.590 122.621 119.914 0.195 0.000 2.455 182 V HA 0.183 4.736 4.120 0.722 0.000 0.273 182 V C 0.760 177.046 176.094 0.319 0.000 1.045 182 V CA 0.058 62.463 62.300 0.175 0.000 0.976 182 V CB 1.136 32.988 31.823 0.048 0.000 0.993 182 V HN 0.801 nan 8.190 nan 0.000 0.475 183 T N 2.631 117.382 114.554 0.328 0.000 2.858 183 T HA 0.467 5.250 4.350 0.722 0.000 0.285 183 T C -0.697 174.275 174.700 0.452 0.000 1.052 183 T CA -0.243 62.096 62.100 0.398 0.000 1.009 183 T CB 1.275 70.300 68.868 0.262 0.000 1.241 183 T HN 0.869 nan 8.240 nan 0.000 0.542 184 D N 0.426 121.068 120.400 0.403 0.000 4.044 184 D HA -0.151 4.923 4.640 0.722 0.000 0.242 184 D C -0.586 175.910 176.300 0.327 0.000 1.076 184 D CA 0.378 54.542 54.000 0.273 0.000 1.171 184 D CB -1.139 39.719 40.800 0.096 0.000 0.866 184 D HN 0.410 nan 8.370 nan 0.000 0.413 185 F N 0.842 120.873 119.950 0.135 0.000 2.645 185 F HA 0.349 5.292 4.527 0.693 0.000 0.300 185 F C 2.250 178.064 175.800 0.023 0.000 1.115 185 F CA 0.291 58.390 58.000 0.165 0.000 1.355 185 F CB 0.387 39.514 39.000 0.212 0.000 1.026 185 F HN 0.390 nan 8.300 nan 0.000 0.536 186 G N -0.286 108.489 108.800 -0.041 0.000 2.462 186 G HA2 -0.270 4.123 3.960 0.722 0.000 0.220 186 G HA3 -0.270 4.123 3.960 0.722 0.000 0.220 186 G C 1.177 175.906 174.900 -0.285 0.000 1.121 186 G CA 0.812 45.785 45.100 -0.211 0.000 0.758 186 G HN 0.283 nan 8.290 nan 0.000 0.559 187 F N 1.038 120.883 119.950 -0.175 0.000 2.653 187 F HA 0.596 5.556 4.527 0.722 0.000 0.304 187 F C 1.409 177.066 175.800 -0.238 0.000 1.092 187 F CA -1.261 56.533 58.000 -0.343 0.000 1.279 187 F CB -0.214 38.579 39.000 -0.345 0.000 1.044 187 F HN 0.149 nan 8.300 nan 0.000 0.564 188 A N 1.277 124.123 122.820 0.043 0.000 2.407 188 A HA 0.508 5.261 4.320 0.722 0.000 0.248 188 A C 0.261 177.947 177.584 0.171 0.000 1.082 188 A CA -0.119 51.979 52.037 0.102 0.000 0.785 188 A CB 0.449 19.598 19.000 0.248 0.000 1.020 188 A HN 0.252 nan 8.150 nan 0.000 0.489 189 K N 1.275 121.758 120.400 0.139 0.000 2.557 189 K HA 0.325 5.078 4.320 0.722 0.000 0.257 189 K C -1.076 175.572 176.600 0.080 0.000 0.933 189 K CA -0.591 55.787 56.287 0.151 0.000 0.820 189 K CB 1.574 34.143 32.500 0.115 0.000 1.330 189 K HN 0.777 nan 8.250 nan 0.000 0.432 190 R N 3.290 123.846 120.500 0.093 0.000 2.220 190 R HA 0.346 5.119 4.340 0.722 0.000 0.340 190 R C -1.410 174.875 176.300 -0.024 0.000 1.076 190 R CA -0.324 55.738 56.100 -0.064 0.000 0.920 190 R CB 0.907 31.011 30.300 -0.325 0.000 1.062 190 R HN 0.309 nan 8.270 nan 0.000 0.469 191 V N 5.057 124.926 119.914 -0.075 0.000 2.668 191 V HA 0.361 4.914 4.120 0.722 0.000 0.304 191 V C -1.310 174.717 176.094 -0.112 0.000 1.071 191 V CA -0.889 61.366 62.300 -0.075 0.000 0.894 191 V CB 2.001 33.765 31.823 -0.097 0.000 1.008 191 V HN 0.750 nan 8.190 nan 0.000 0.425 192 K N 5.216 125.564 120.400 -0.086 0.000 2.227 192 K HA 0.737 5.490 4.320 0.722 0.000 0.280 192 K C 0.521 177.061 176.600 -0.100 0.000 1.041 192 K CA 0.571 56.804 56.287 -0.091 0.000 0.905 192 K CB 1.408 33.872 32.500 -0.060 0.000 1.068 192 K HN 1.416 nan 8.250 nan 0.000 0.470 193 G N 2.270 110.994 108.800 -0.126 0.000 2.632 193 G HA2 -0.297 4.096 3.960 0.722 0.000 0.224 193 G HA3 -0.297 4.096 3.960 0.722 0.000 0.224 193 G C -0.795 173.949 174.900 -0.259 0.000 1.341 193 G CA -0.424 44.586 45.100 -0.150 0.000 0.880 193 G HN 0.761 nan 8.290 nan 0.000 0.566 194 R N -1.048 119.239 120.500 -0.354 0.000 2.500 194 R HA 0.802 5.575 4.340 0.722 0.000 0.275 194 R C 0.012 175.661 176.300 -1.085 0.000 1.051 194 R CA 0.106 55.811 56.100 -0.658 0.000 1.088 194 R CB 1.616 31.529 30.300 -0.646 0.000 1.063 194 R HN 0.791 nan 8.270 nan 0.000 0.511 195 T N 0.076 113.821 114.554 -1.349 0.000 2.838 195 T HA 0.572 5.355 4.350 0.722 0.000 0.292 195 T C -1.441 172.365 174.700 -1.490 0.000 1.113 195 T CA -0.718 60.610 62.100 -1.286 0.000 1.008 195 T CB 0.959 69.419 68.868 -0.680 0.000 1.259 195 T HN 0.589 nan 8.240 nan 0.000 0.520 199 C N 1.623 120.745 119.300 -0.297 0.000 3.239 199 C HA 1.042 5.935 4.460 0.722 0.000 0.329 199 C C 0.259 174.918 174.990 -0.551 0.000 1.252 199 C CA 0.280 58.922 59.018 -0.627 0.000 1.323 199 C CB 1.020 28.009 27.740 -1.252 0.000 1.663 199 C HN 1.567 nan 8.230 nan 0.000 0.487 200 G N 1.143 109.663 108.800 -0.467 0.000 2.278 200 G HA2 0.477 4.870 3.960 0.722 0.000 0.265 200 G HA3 0.477 4.870 3.960 0.722 0.000 0.265 200 G C -0.997 173.947 174.900 0.074 0.000 1.329 200 G CA 0.032 45.064 45.100 -0.113 0.000 1.017 200 G HN 1.357 nan 8.290 nan 0.000 0.472 201 T N 2.309 116.946 114.554 0.139 0.000 2.824 201 T HA 0.600 5.384 4.350 0.722 0.000 0.282 201 T C -1.630 173.232 174.700 0.271 0.000 0.993 201 T CA -0.766 61.453 62.100 0.198 0.000 0.967 201 T CB 2.490 71.468 68.868 0.183 0.000 0.960 201 T HN 0.251 nan 8.240 nan 0.000 0.441 202 P HA -0.171 nan 4.420 nan 0.000 0.217 202 P C 1.203 178.696 177.300 0.322 0.000 1.162 202 P CA 1.272 64.574 63.100 0.336 0.000 0.901 202 P CB 0.243 32.038 31.700 0.158 0.000 0.793 203 E N -2.476 117.913 120.200 0.315 0.000 2.267 203 E HA -0.170 4.613 4.350 0.722 0.000 0.197 203 E C 1.322 178.040 176.600 0.196 0.000 0.998 203 E CA 1.096 57.664 56.400 0.279 0.000 0.830 203 E CB -0.652 29.220 29.700 0.286 0.000 0.751 203 E HN 0.466 nan 8.360 nan 0.000 0.491 204 Y N -0.573 119.895 120.300 0.280 0.000 2.458 204 Y HA 0.241 5.227 4.550 0.726 0.000 0.256 204 Y C 0.224 176.295 175.900 0.285 0.000 1.159 204 Y CA -0.291 57.996 58.100 0.311 0.000 1.261 204 Y CB 0.459 39.061 38.460 0.236 0.000 1.119 204 Y HN -0.113 nan 8.280 nan 0.000 0.524 205 L N 1.214 122.588 121.223 0.252 0.000 2.418 205 L HA 0.268 5.041 4.340 0.722 0.000 0.274 205 L C 0.774 177.490 176.870 -0.256 0.000 1.135 205 L CA -0.614 54.219 54.840 -0.011 0.000 0.870 205 L CB 0.329 42.343 42.059 -0.075 0.000 1.154 205 L HN 0.105 nan 8.230 nan 0.000 0.462 206 A N 6.290 128.783 122.820 -0.545 0.000 2.448 206 A HA 0.250 5.003 4.320 0.722 0.000 0.239 206 A C -1.464 175.602 177.584 -0.863 0.000 1.080 206 A CA -0.976 50.360 52.037 -1.169 0.000 0.779 206 A CB -0.080 18.426 19.000 -0.823 0.000 1.026 206 A HN 0.615 nan 8.150 nan 0.000 0.499 207 P HA -0.142 nan 4.420 nan 0.000 0.216 207 P C 0.814 177.876 177.300 -0.398 0.000 1.150 207 P CA 1.536 64.287 63.100 -0.581 0.000 0.837 207 P CB 0.109 31.495 31.700 -0.524 0.000 0.786 208 E N -0.398 119.576 120.200 -0.377 0.000 2.097 208 E HA -0.170 4.613 4.350 0.722 0.000 0.196 208 E C 2.019 178.476 176.600 -0.239 0.000 1.000 208 E CA 1.131 57.390 56.400 -0.236 0.000 0.804 208 E CB -1.007 28.589 29.700 -0.174 0.000 0.740 208 E HN 0.286 nan 8.360 nan 0.000 0.454 209 I N 0.321 120.652 120.570 -0.399 0.000 2.202 209 I HA -0.217 4.387 4.170 0.722 0.000 0.242 209 I C 2.219 178.148 176.117 -0.313 0.000 1.091 209 I CA 0.961 62.011 61.300 -0.416 0.000 1.368 209 I CB -0.299 37.343 38.000 -0.598 0.000 1.058 209 I HN 0.074 nan 8.210 nan 0.000 0.410 210 I N 0.740 121.088 120.570 -0.371 0.000 2.264 210 I HA -0.264 4.339 4.170 0.722 0.000 0.248 210 I C 1.685 177.645 176.117 -0.262 0.000 1.111 210 I CA 1.462 62.523 61.300 -0.398 0.000 1.382 210 I CB -0.174 37.570 38.000 -0.426 0.000 1.060 210 I HN 0.203 nan 8.210 nan 0.000 0.418 211 L N 0.608 121.711 121.223 -0.200 0.000 2.737 211 L HA 0.137 4.910 4.340 0.722 0.000 0.236 211 L C 0.704 177.533 176.870 -0.069 0.000 1.219 211 L CA -0.193 54.573 54.840 -0.124 0.000 1.021 211 L CB -0.441 41.550 42.059 -0.112 0.000 1.291 211 L HN 0.124 nan 8.230 nan 0.000 0.470 212 S N 0.096 115.759 115.700 -0.061 0.000 3.427 212 S HA -0.219 4.684 4.470 0.722 0.000 0.373 212 S C 0.463 175.113 174.600 0.084 0.000 0.973 212 S CA 0.991 59.204 58.200 0.021 0.000 1.218 212 S CB -1.398 61.810 63.200 0.013 0.000 0.912 212 S HN 0.507 nan 8.310 nan 0.000 0.483 213 K N 0.674 121.118 120.400 0.073 0.000 2.090 213 K HA 0.523 5.276 4.320 0.722 0.000 0.249 213 K C 1.081 177.784 176.600 0.171 0.000 0.995 213 K CA -0.214 56.139 56.287 0.109 0.000 0.914 213 K CB 0.612 33.134 32.500 0.037 0.000 1.057 213 K HN 0.289 nan 8.250 nan 0.000 0.462 214 G N 0.855 109.727 108.800 0.119 0.000 2.483 214 G HA2 0.289 4.683 3.960 0.722 0.000 0.248 214 G HA3 0.289 4.683 3.960 0.722 0.000 0.248 214 G C -0.925 173.838 174.900 -0.229 0.000 1.248 214 G CA 0.014 44.901 45.100 -0.354 0.000 0.838 214 G HN 0.612 nan 8.290 nan 0.000 0.566 215 Y N -0.041 119.993 120.300 -0.443 0.000 2.655 215 Y HA 0.737 5.719 4.550 0.720 0.000 0.336 215 Y C -0.421 175.294 175.900 -0.308 0.000 1.154 215 Y CA -1.528 56.394 58.100 -0.296 0.000 1.055 215 Y CB 1.387 39.704 38.460 -0.239 0.000 1.295 215 Y HN 0.688 nan 8.280 nan 0.000 0.465 216 N N -0.831 117.870 118.700 0.002 0.000 3.439 216 N HA 0.328 5.501 4.740 0.722 0.000 0.343 216 N C -0.439 175.046 175.510 -0.042 0.000 1.597 216 N CA -1.002 51.985 53.050 -0.105 0.000 0.733 216 N CB 0.802 39.210 38.487 -0.131 0.000 1.973 216 N HN 0.654 nan 8.380 nan 0.000 0.646 217 K N -0.573 119.723 120.400 -0.174 0.000 2.442 217 K HA 0.068 4.821 4.320 0.722 0.000 0.198 217 K C 1.542 178.065 176.600 -0.129 0.000 1.044 217 K CA 1.016 57.101 56.287 -0.336 0.000 0.948 217 K CB -0.430 31.578 32.500 -0.819 0.000 0.762 217 K HN 0.553 nan 8.250 nan 0.000 0.472 218 A N 1.404 124.271 122.820 0.078 0.000 2.032 218 A HA -0.175 4.579 4.320 0.722 0.000 0.221 218 A C 2.332 180.055 177.584 0.232 0.000 1.165 218 A CA 1.899 54.094 52.037 0.264 0.000 0.645 218 A CB -0.900 18.223 19.000 0.204 0.000 0.807 218 A HN 0.252 nan 8.150 nan 0.000 0.453 219 V N -2.363 117.599 119.914 0.080 0.000 2.594 219 V HA -0.188 4.365 4.120 0.722 0.000 0.253 219 V C 1.655 177.816 176.094 0.113 0.000 1.069 219 V CA 2.372 64.691 62.300 0.032 0.000 1.082 219 V CB -0.733 30.979 31.823 -0.184 0.000 0.680 219 V HN 0.384 nan 8.190 nan 0.000 0.469 220 D N -0.162 120.223 120.400 -0.026 0.000 2.149 220 D HA -0.083 4.991 4.640 0.722 0.000 0.201 220 D C 1.804 178.175 176.300 0.119 0.000 0.972 220 D CA 1.591 55.500 54.000 -0.152 0.000 0.835 220 D CB -0.272 40.070 40.800 -0.763 0.000 0.966 220 D HN 0.729 nan 8.370 nan 0.000 0.476 221 W N 0.407 121.930 121.300 0.373 0.000 2.436 221 W HA -0.049 5.044 4.660 0.721 0.000 0.284 221 W C 2.342 179.092 176.519 0.385 0.000 1.225 221 W CA -0.327 57.264 57.345 0.411 0.000 1.271 221 W CB -0.370 29.293 29.460 0.339 0.000 1.114 221 W HN 0.051 nan 8.180 nan 0.000 0.559 222 W N 1.556 123.087 121.300 0.387 0.000 2.335 222 W HA -0.247 4.845 4.660 0.720 0.000 0.311 222 W C 2.049 178.735 176.519 0.278 0.000 1.213 222 W CA 2.552 60.060 57.345 0.272 0.000 1.274 222 W CB -0.923 28.638 29.460 0.168 0.000 1.148 222 W HN -0.087 nan 8.180 nan 0.000 0.498 223 A N 0.968 124.144 122.820 0.594 0.000 1.940 223 A HA -0.231 4.522 4.320 0.722 0.000 0.219 223 A C 1.991 179.866 177.584 0.484 0.000 1.176 223 A CA 1.815 54.196 52.037 0.573 0.000 0.631 223 A CB -1.198 18.139 19.000 0.561 0.000 0.814 223 A HN 0.347 nan 8.150 nan 0.000 0.446 224 L N 0.158 121.665 121.223 0.474 0.000 2.079 224 L HA -0.078 4.695 4.340 0.722 0.000 0.210 224 L C 2.376 179.404 176.870 0.263 0.000 1.081 224 L CA 2.253 57.332 54.840 0.398 0.000 0.752 224 L CB -0.970 41.394 42.059 0.508 0.000 0.896 224 L HN 0.310 nan 8.230 nan 0.000 0.433 225 G N -1.328 107.564 108.800 0.153 0.000 2.418 225 G HA2 -0.192 4.202 3.960 0.722 0.000 0.217 225 G HA3 -0.192 4.202 3.960 0.722 0.000 0.217 225 G C 1.518 176.378 174.900 -0.067 0.000 1.158 225 G CA 1.021 46.105 45.100 -0.028 0.000 0.771 225 G HN 0.333 nan 8.290 nan 0.000 0.545 226 V N 0.735 120.572 119.914 -0.129 0.000 2.343 226 V HA -0.141 4.412 4.120 0.722 0.000 0.247 226 V C 2.678 178.790 176.094 0.030 0.000 1.051 226 V CA 1.670 63.840 62.300 -0.215 0.000 1.036 226 V CB -0.505 30.998 31.823 -0.534 0.000 0.654 226 V HN 0.355 nan 8.190 nan 0.000 0.451 227 L N -0.136 121.262 121.223 0.290 0.000 2.017 227 L HA -0.127 4.647 4.340 0.722 0.000 0.208 227 L C 2.183 179.198 176.870 0.240 0.000 1.073 227 L CA 1.915 56.990 54.840 0.392 0.000 0.745 227 L CB -0.386 41.914 42.059 0.402 0.000 0.894 227 L HN 0.208 nan 8.230 nan 0.000 0.432 228 I N -1.785 118.889 120.570 0.173 0.000 2.226 228 I HA -0.315 4.288 4.170 0.722 0.000 0.245 228 I C 2.340 178.463 176.117 0.010 0.000 1.100 228 I CA 1.473 62.815 61.300 0.069 0.000 1.374 228 I CB -0.500 37.456 38.000 -0.074 0.000 1.057 228 I HN 0.330 nan 8.210 nan 0.000 0.413 229 Y N 1.726 121.986 120.300 -0.066 0.000 2.070 229 Y HA -0.337 4.644 4.550 0.719 0.000 0.280 229 Y C 2.627 178.545 175.900 0.030 0.000 1.148 229 Y CA 2.220 60.332 58.100 0.019 0.000 1.125 229 Y CB -0.403 38.060 38.460 0.004 0.000 0.975 229 Y HN 0.173 nan 8.280 nan 0.000 0.492 230 E N -0.361 120.024 120.200 0.309 0.000 2.085 230 E HA -0.266 4.518 4.350 0.722 0.000 0.194 230 E C 2.214 178.805 176.600 -0.015 0.000 0.994 230 E CA 1.764 58.262 56.400 0.163 0.000 0.801 230 E CB -0.253 29.569 29.700 0.203 0.000 0.743 230 E HN 0.566 nan 8.360 nan 0.000 0.453 231 M N -0.114 119.489 119.600 0.006 0.000 2.117 231 M HA -0.160 4.753 4.480 0.722 0.000 0.262 231 M C 2.370 178.592 176.300 -0.129 0.000 1.065 231 M CA 1.678 56.915 55.300 -0.105 0.000 1.114 231 M CB -0.091 32.619 32.600 0.184 0.000 1.361 231 M HN 0.233 nan 8.290 nan 0.000 0.408 232 A N -0.572 122.211 122.820 -0.060 0.000 1.975 232 A HA 0.230 4.984 4.320 0.722 0.000 0.215 232 A C 2.182 179.843 177.584 0.128 0.000 1.170 232 A CA 1.309 53.317 52.037 -0.050 0.000 0.656 232 A CB -0.461 18.305 19.000 -0.389 0.000 0.821 232 A HN 0.466 nan 8.150 nan 0.000 0.449 233 A N -2.083 120.738 122.820 0.002 0.000 1.997 233 A HA 0.424 5.177 4.320 0.722 0.000 0.212 233 A C 1.919 179.229 177.584 -0.456 0.000 1.178 233 A CA 1.368 53.231 52.037 -0.289 0.000 0.698 233 A CB -0.515 17.926 19.000 -0.931 0.000 0.842 233 A HN 1.754 nan 8.150 nan 0.000 0.458 234 G N -2.393 106.199 108.800 -0.346 0.000 2.175 234 G HA2 -0.233 4.161 3.960 0.722 0.000 0.244 234 G HA3 -0.233 4.161 3.960 0.722 0.000 0.244 234 G C 0.048 174.871 174.900 -0.127 0.000 0.982 234 G CA 0.670 45.618 45.100 -0.254 0.000 0.641 234 G HN 1.586 nan 8.290 nan 0.000 0.527 235 Y N -2.154 118.149 120.300 0.005 0.000 2.609 235 Y HA 0.790 5.775 4.550 0.724 0.000 0.336 235 Y C -2.959 173.053 175.900 0.185 0.000 1.129 235 Y CA -3.225 54.872 58.100 -0.004 0.000 1.040 235 Y CB 0.418 38.800 38.460 -0.130 0.000 1.310 235 Y HN 0.062 nan 8.280 nan 0.000 0.460 236 P HA 0.223 nan 4.420 nan 0.000 0.274 236 P C -2.196 175.175 177.300 0.117 0.000 1.246 236 P CA -1.785 61.450 63.100 0.225 0.000 0.795 236 P CB 0.869 32.662 31.700 0.156 0.000 1.006 237 P HA 0.007 nan 4.420 nan 0.000 0.225 237 P C -0.469 176.154 177.300 -1.129 0.000 1.156 237 P CA 1.299 63.509 63.100 -1.483 0.000 0.787 237 P CB 0.054 30.389 31.700 -2.275 0.000 0.802 238 F N 1.254 121.122 119.950 -0.136 0.000 2.659 238 F HA 0.426 5.386 4.527 0.721 0.000 0.342 238 F C -0.226 175.599 175.800 0.042 0.000 1.168 238 F CA -1.401 56.537 58.000 -0.103 0.000 1.003 238 F CB 0.873 39.838 39.000 -0.059 0.000 1.267 238 F HN -0.227 nan 8.300 nan 0.000 0.463 239 F N 0.901 120.898 119.950 0.077 0.000 2.601 239 F HA 1.021 5.981 4.527 0.722 0.000 0.309 239 F C -0.859 174.944 175.800 0.007 0.000 1.089 239 F CA -1.484 56.541 58.000 0.043 0.000 0.940 239 F CB 1.458 40.480 39.000 0.036 0.000 1.273 239 F HN 0.645 nan 8.300 nan 0.000 0.450 240 A N 1.939 124.886 122.820 0.211 0.000 2.536 240 A HA 0.495 5.248 4.320 0.722 0.000 0.293 240 A C -0.514 177.138 177.584 0.115 0.000 1.119 240 A CA -0.537 51.564 52.037 0.107 0.000 0.654 240 A CB 0.630 19.617 19.000 -0.021 0.000 1.291 240 A HN 0.687 nan 8.150 nan 0.000 0.439 241 D N 0.221 120.659 120.400 0.064 0.000 2.277 241 D HA 0.055 5.129 4.640 0.722 0.000 0.208 241 D C -0.140 176.169 176.300 0.014 0.000 0.962 241 D CA 1.324 55.352 54.000 0.047 0.000 0.865 241 D CB 0.312 41.133 40.800 0.035 0.000 0.939 241 D HN 0.368 nan 8.370 nan 0.000 0.510 242 Q N -0.529 119.259 119.800 -0.019 0.000 2.356 242 Q HA 0.262 5.035 4.340 0.722 0.000 0.270 242 Q C -1.930 173.984 176.000 -0.143 0.000 1.058 242 Q CA -1.951 53.818 55.803 -0.056 0.000 0.802 242 Q CB 2.055 30.765 28.738 -0.046 0.000 1.303 242 Q HN -0.165 nan 8.270 nan 0.000 0.444 243 P HA -0.185 nan 4.420 nan 0.000 0.216 243 P C 1.274 178.051 177.300 -0.871 0.000 1.154 243 P CA 1.405 64.184 63.100 -0.536 0.000 0.865 243 P CB 0.252 31.729 31.700 -0.371 0.000 0.789 244 I N -0.904 119.425 120.570 -0.401 0.000 2.151 244 I HA -0.348 4.256 4.170 0.722 0.000 0.243 244 I C 2.449 178.470 176.117 -0.160 0.000 1.080 244 I CA 1.769 62.966 61.300 -0.171 0.000 1.339 244 I CB -0.650 37.334 38.000 -0.027 0.000 1.039 244 I HN 0.067 nan 8.210 nan 0.000 0.409 245 Q N 0.371 120.080 119.800 -0.152 0.000 2.124 245 Q HA -0.178 4.595 4.340 0.722 0.000 0.202 245 Q C 2.293 178.223 176.000 -0.117 0.000 0.977 245 Q CA 1.455 57.197 55.803 -0.102 0.000 0.850 245 Q CB -0.129 28.563 28.738 -0.077 0.000 0.901 245 Q HN 0.559 nan 8.270 nan 0.000 0.429 246 I N -0.214 120.241 120.570 -0.191 0.000 2.286 246 I HA -0.268 4.335 4.170 0.722 0.000 0.248 246 I C 1.696 177.761 176.117 -0.086 0.000 1.115 246 I CA 1.038 62.257 61.300 -0.135 0.000 1.392 246 I CB -0.254 37.654 38.000 -0.153 0.000 1.065 246 I HN 0.188 nan 8.210 nan 0.000 0.418 247 Y N 1.127 121.395 120.300 -0.053 0.000 2.242 247 Y HA -0.175 4.808 4.550 0.721 0.000 0.291 247 Y C 2.482 178.306 175.900 -0.127 0.000 1.137 247 Y CA 0.629 58.668 58.100 -0.101 0.000 1.181 247 Y CB -1.052 37.359 38.460 -0.081 0.000 0.989 247 Y HN 0.226 nan 8.280 nan 0.000 0.527 248 E N 0.359 120.583 120.200 0.040 0.000 2.085 248 E HA -0.207 4.576 4.350 0.722 0.000 0.194 248 E C 2.027 178.591 176.600 -0.060 0.000 0.994 248 E CA 1.482 57.873 56.400 -0.015 0.000 0.801 248 E CB -0.132 29.556 29.700 -0.020 0.000 0.743 248 E HN 0.462 nan 8.360 nan 0.000 0.453 249 K N 0.352 120.707 120.400 -0.075 0.000 2.057 249 K HA -0.098 4.655 4.320 0.722 0.000 0.206 249 K C 2.152 178.580 176.600 -0.287 0.000 1.050 249 K CA 1.005 57.240 56.287 -0.086 0.000 0.935 249 K CB -0.107 32.401 32.500 0.013 0.000 0.715 249 K HN 0.093 nan 8.250 nan 0.000 0.439 250 I N 1.128 121.407 120.570 -0.486 0.000 2.226 250 I HA -0.255 4.348 4.170 0.722 0.000 0.245 250 I C 2.234 178.114 176.117 -0.395 0.000 1.100 250 I CA 1.170 61.992 61.300 -0.798 0.000 1.374 250 I CB -0.327 37.365 38.000 -0.512 0.000 1.057 250 I HN 0.029 nan 8.210 nan 0.000 0.413 251 V N -1.845 117.928 119.914 -0.235 0.000 3.041 251 V HA -0.089 4.464 4.120 0.722 0.000 0.260 251 V C 2.448 178.484 176.094 -0.097 0.000 1.105 251 V CA 1.247 63.452 62.300 -0.158 0.000 1.125 251 V CB -0.827 30.923 31.823 -0.122 0.000 0.730 251 V HN 0.512 nan 8.190 nan 0.000 0.479 252 S N 1.369 117.016 115.700 -0.089 0.000 2.370 252 S HA 0.063 4.966 4.470 0.722 0.000 0.226 252 S C 1.961 176.554 174.600 -0.013 0.000 1.033 252 S CA 1.709 59.883 58.200 -0.042 0.000 1.011 252 S CB -0.912 62.269 63.200 -0.032 0.000 0.852 252 S HN 2.000 nan 8.310 nan 0.000 0.457 253 G N 0.532 109.338 108.800 0.010 0.000 2.134 253 G HA2 -0.161 4.233 3.960 0.722 0.000 0.209 253 G HA3 -0.161 4.233 3.960 0.722 0.000 0.209 253 G C -0.246 174.695 174.900 0.067 0.000 0.993 253 G CA 0.070 45.202 45.100 0.053 0.000 0.669 253 G HN 0.681 nan 8.290 nan 0.000 0.519 254 K N -0.268 120.176 120.400 0.074 0.000 2.378 254 K HA 0.741 5.494 4.320 0.722 0.000 0.252 254 K C -0.813 175.824 176.600 0.062 0.000 0.931 254 K CA -0.900 55.413 56.287 0.043 0.000 0.794 254 K CB 3.332 35.836 32.500 0.006 0.000 1.181 254 K HN 0.113 nan 8.250 nan 0.000 0.425 255 V N 2.372 122.232 119.914 -0.090 0.000 2.808 255 V HA 0.460 5.014 4.120 0.722 0.000 0.308 255 V C -0.752 175.003 176.094 -0.565 0.000 1.099 255 V CA -0.998 61.104 62.300 -0.330 0.000 0.920 255 V CB 2.178 33.735 31.823 -0.445 0.000 1.014 255 V HN 0.686 nan 8.190 nan 0.000 0.425 256 R N 2.674 122.840 120.500 -0.558 0.000 2.514 256 R HA 0.692 5.465 4.340 0.722 0.000 0.301 256 R C -1.643 174.343 176.300 -0.524 0.000 0.962 256 R CA -0.451 55.358 56.100 -0.484 0.000 0.882 256 R CB 2.004 32.167 30.300 -0.229 0.000 1.143 256 R HN 0.536 nan 8.270 nan 0.000 0.452 257 F N 2.223 122.111 119.950 -0.103 0.000 2.450 257 F HA 0.411 5.371 4.527 0.721 0.000 0.332 257 F C -1.630 173.832 175.800 -0.564 0.000 1.093 257 F CA -2.883 54.883 58.000 -0.390 0.000 1.003 257 F CB 0.560 39.418 39.000 -0.237 0.000 1.151 257 F HN 0.264 nan 8.300 nan 0.000 0.474 258 P HA 0.041 nan 4.420 nan 0.000 0.267 258 P C 0.657 177.665 177.300 -0.486 0.000 1.200 258 P CA 0.048 62.726 63.100 -0.703 0.000 0.772 258 P CB 0.617 31.603 31.700 -1.190 0.000 0.855 259 S N 1.399 116.964 115.700 -0.225 0.000 2.419 259 S HA -0.262 4.641 4.470 0.722 0.000 0.235 259 S C 1.518 176.109 174.600 -0.015 0.000 1.019 259 S CA 1.655 59.811 58.200 -0.074 0.000 0.982 259 S CB -1.402 61.796 63.200 -0.004 0.000 0.789 259 S HN 0.730 nan 8.310 nan 0.000 0.490 260 H N -0.739 118.353 119.070 0.037 0.000 2.555 260 H HA 0.354 5.342 4.556 0.721 0.000 0.269 260 H C -0.074 175.386 175.328 0.219 0.000 0.988 260 H CA -0.401 55.708 56.048 0.102 0.000 1.178 260 H CB -0.663 29.150 29.762 0.085 0.000 1.373 260 H HN 0.282 nan 8.280 nan 0.000 0.588 261 F N 3.007 122.809 119.950 -0.246 0.000 2.543 261 F HA 0.129 5.091 4.527 0.725 0.000 0.375 261 F C 0.975 176.706 175.800 -0.115 0.000 1.075 261 F CA -0.870 57.013 58.000 -0.194 0.000 1.225 261 F CB 0.272 39.081 39.000 -0.319 0.000 1.099 261 F HN 0.296 nan 8.300 nan 0.000 0.561 262 S N 1.419 117.144 115.700 0.041 0.000 2.584 262 S HA 0.080 4.983 4.470 0.722 0.000 0.270 262 S C 1.314 175.892 174.600 -0.036 0.000 1.346 262 S CA -0.178 58.037 58.200 0.025 0.000 1.018 262 S CB 0.892 64.132 63.200 0.066 0.000 0.899 262 S HN 0.691 nan 8.310 nan 0.000 0.542 263 S N 1.166 116.860 115.700 -0.011 0.000 2.370 263 S HA -0.198 4.705 4.470 0.722 0.000 0.226 263 S C 1.130 175.705 174.600 -0.042 0.000 1.033 263 S CA 1.437 59.618 58.200 -0.032 0.000 1.011 263 S CB -0.885 62.315 63.200 -0.001 0.000 0.852 263 S HN 0.791 nan 8.310 nan 0.000 0.457 264 D N 1.283 121.699 120.400 0.027 0.000 2.144 264 D HA -0.000 5.073 4.640 0.722 0.000 0.199 264 D C 1.878 178.149 176.300 -0.048 0.000 0.984 264 D CA 0.743 54.819 54.000 0.125 0.000 0.834 264 D CB -0.474 40.481 40.800 0.259 0.000 0.955 264 D HN 0.333 nan 8.370 nan 0.000 0.465 265 L N 1.420 122.464 121.223 -0.299 0.000 2.005 265 L HA -0.119 4.654 4.340 0.722 0.000 0.207 265 L C 1.925 178.374 176.870 -0.701 0.000 1.072 265 L CA 1.783 56.124 54.840 -0.832 0.000 0.744 265 L CB -0.522 40.984 42.059 -0.923 0.000 0.895 265 L HN -0.158 nan 8.230 nan 0.000 0.433 266 K N -0.496 119.546 120.400 -0.596 0.000 2.074 266 K HA -0.266 4.487 4.320 0.722 0.000 0.209 266 K C 1.892 178.141 176.600 -0.584 0.000 1.048 266 K CA 2.008 57.767 56.287 -0.879 0.000 0.926 266 K CB -0.379 31.719 32.500 -0.670 0.000 0.713 266 K HN 0.463 nan 8.250 nan 0.000 0.444 267 D N 0.647 120.863 120.400 -0.306 0.000 2.117 267 D HA -0.120 4.953 4.640 0.722 0.000 0.198 267 D C 1.816 177.971 176.300 -0.242 0.000 0.982 267 D CA 0.574 54.486 54.000 -0.147 0.000 0.828 267 D CB 0.071 40.900 40.800 0.048 0.000 0.967 267 D HN 0.055 nan 8.370 nan 0.000 0.464 268 L N 0.187 121.145 121.223 -0.442 0.000 2.012 268 L HA -0.169 4.605 4.340 0.722 0.000 0.210 268 L C 2.231 178.826 176.870 -0.458 0.000 1.073 268 L CA 1.225 55.634 54.840 -0.718 0.000 0.748 268 L CB -0.283 41.265 42.059 -0.852 0.000 0.891 268 L HN 0.262 nan 8.230 nan 0.000 0.431 269 L N -0.863 120.119 121.223 -0.403 0.000 2.093 269 L HA -0.191 4.582 4.340 0.722 0.000 0.208 269 L C 2.782 179.601 176.870 -0.084 0.000 1.085 269 L CA 0.936 55.653 54.840 -0.205 0.000 0.755 269 L CB -0.515 41.498 42.059 -0.076 0.000 0.904 269 L HN 0.246 nan 8.230 nan 0.000 0.435 270 R N 0.252 120.713 120.500 -0.065 0.000 2.105 270 R HA -0.169 4.604 4.340 0.722 0.000 0.239 270 R C 1.872 178.119 176.300 -0.088 0.000 1.135 270 R CA 1.790 57.903 56.100 0.021 0.000 0.967 270 R CB -0.467 29.851 30.300 0.030 0.000 0.861 270 R HN 0.547 nan 8.270 nan 0.000 0.442 271 N N 0.069 118.608 118.700 -0.268 0.000 2.250 271 N HA -0.025 5.148 4.740 0.722 0.000 0.181 271 N C 1.737 177.124 175.510 -0.205 0.000 1.017 271 N CA 0.456 53.244 53.050 -0.436 0.000 0.866 271 N CB 0.116 37.833 38.487 -1.284 0.000 0.985 271 N HN 0.085 nan 8.380 nan 0.000 0.429 272 L N 0.576 121.711 121.223 -0.147 0.000 2.072 272 L HA 0.001 4.774 4.340 0.722 0.000 0.205 272 L C 0.829 177.689 176.870 -0.017 0.000 1.079 272 L CA 0.732 55.588 54.840 0.026 0.000 0.752 272 L CB -0.096 41.985 42.059 0.036 0.000 0.906 272 L HN 0.169 nan 8.230 nan 0.000 0.436 273 L N 0.909 122.009 121.223 -0.205 0.000 2.873 273 L HA 0.099 4.872 4.340 0.722 0.000 0.236 273 L C 0.045 176.923 176.870 0.014 0.000 1.375 273 L CA -0.301 54.222 54.840 -0.529 0.000 1.239 273 L CB -0.334 41.388 42.059 -0.562 0.000 1.603 273 L HN 0.180 nan 8.230 nan 0.000 0.430 274 Q N -0.234 119.729 119.800 0.271 0.000 2.331 274 Q HA 0.170 4.943 4.340 0.722 0.000 0.257 274 Q C 0.631 176.893 176.000 0.437 0.000 0.957 274 Q CA -0.109 55.875 55.803 0.300 0.000 0.923 274 Q CB 1.830 30.687 28.738 0.197 0.000 1.212 274 Q HN 0.182 nan 8.270 nan 0.000 0.443 275 V N 2.825 122.942 119.914 0.339 0.000 2.490 275 V HA -0.125 4.429 4.120 0.722 0.000 0.250 275 V C 0.685 176.839 176.094 0.100 0.000 1.061 275 V CA 1.631 64.031 62.300 0.166 0.000 1.064 275 V CB -0.315 31.558 31.823 0.084 0.000 0.670 275 V HN 0.822 nan 8.190 nan 0.000 0.461 276 D N 0.447 120.917 120.400 0.117 0.000 2.359 276 D HA 0.089 5.162 4.640 0.722 0.000 0.250 276 D C 1.113 177.478 176.300 0.109 0.000 1.264 276 D CA 0.109 54.163 54.000 0.091 0.000 0.911 276 D CB 1.078 41.929 40.800 0.085 0.000 1.056 276 D HN 0.219 nan 8.370 nan 0.000 0.499 277 L N 2.848 124.123 121.223 0.086 0.000 2.187 277 L HA -0.201 4.572 4.340 0.722 0.000 0.213 277 L C 2.587 179.516 176.870 0.098 0.000 1.100 277 L CA 1.427 56.325 54.840 0.097 0.000 0.765 277 L CB -0.524 41.573 42.059 0.062 0.000 0.904 277 L HN 0.473 nan 8.230 nan 0.000 0.437 278 T N -3.171 111.432 114.554 0.081 0.000 3.035 278 T HA -0.132 4.651 4.350 0.722 0.000 0.268 278 T C 1.592 176.352 174.700 0.100 0.000 1.109 278 T CA 0.863 63.007 62.100 0.075 0.000 1.119 278 T CB -0.025 68.877 68.868 0.057 0.000 0.900 278 T HN 0.306 nan 8.240 nan 0.000 0.503 279 K N -0.112 120.364 120.400 0.126 0.000 2.374 279 K HA 0.284 5.037 4.320 0.722 0.000 0.202 279 K C 0.820 177.561 176.600 0.235 0.000 1.040 279 K CA -0.378 56.008 56.287 0.166 0.000 1.085 279 K CB 0.589 33.169 32.500 0.133 0.000 0.873 279 K HN 0.173 nan 8.250 nan 0.000 0.539 280 R N 1.491 122.127 120.500 0.226 0.000 2.267 280 R HA 0.105 4.878 4.340 0.722 0.000 0.319 280 R C -0.738 175.767 176.300 0.340 0.000 1.067 280 R CA -0.443 55.823 56.100 0.278 0.000 0.936 280 R CB 0.232 30.701 30.300 0.282 0.000 1.006 280 R HN -0.172 nan 8.270 nan 0.000 0.452 281 F N 2.754 122.735 119.950 0.052 0.000 2.629 281 F HA 0.078 5.037 4.527 0.719 0.000 0.377 281 F C 1.778 177.466 175.800 -0.187 0.000 1.101 281 F CA 1.601 59.574 58.000 -0.045 0.000 1.301 281 F CB 0.731 39.713 39.000 -0.030 0.000 1.062 281 F HN 0.902 nan 8.300 nan 0.000 0.583 282 G N 2.694 111.296 108.800 -0.330 0.000 2.299 282 G HA2 -0.385 4.008 3.960 0.722 0.000 0.237 282 G HA3 -0.385 4.008 3.960 0.722 0.000 0.237 282 G C 1.001 175.783 174.900 -0.196 0.000 1.027 282 G CA 0.454 45.102 45.100 -0.753 0.000 0.619 282 G HN 0.650 nan 8.290 nan 0.000 0.513 283 N N 0.425 119.130 118.700 0.009 0.000 2.214 283 N HA 0.390 5.564 4.740 0.722 0.000 0.214 283 N C 0.844 176.376 175.510 0.036 0.000 1.132 283 N CA -0.057 53.044 53.050 0.085 0.000 0.856 283 N CB -0.029 38.553 38.487 0.157 0.000 1.020 283 N HN 0.550 nan 8.380 nan 0.000 0.509 284 L N -0.120 121.091 121.223 -0.020 0.000 2.440 284 L HA 0.321 5.094 4.340 0.722 0.000 0.262 284 L C 1.783 178.620 176.870 -0.054 0.000 1.072 284 L CA -0.727 54.095 54.840 -0.030 0.000 0.798 284 L CB 0.516 42.538 42.059 -0.062 0.000 1.307 284 L HN -0.026 nan 8.230 nan 0.000 0.475 285 K N 0.468 120.840 120.400 -0.046 0.000 2.074 285 K HA -0.230 4.524 4.320 0.722 0.000 0.209 285 K C 1.408 177.967 176.600 -0.069 0.000 1.048 285 K CA 2.116 58.376 56.287 -0.045 0.000 0.926 285 K CB 0.006 32.485 32.500 -0.035 0.000 0.713 285 K HN 0.499 nan 8.250 nan 0.000 0.444 286 N N -0.545 118.092 118.700 -0.105 0.000 2.467 286 N HA 0.028 5.201 4.740 0.722 0.000 0.184 286 N C 0.577 175.991 175.510 -0.160 0.000 1.106 286 N CA 0.891 53.864 53.050 -0.128 0.000 0.892 286 N CB 0.546 38.940 38.487 -0.154 0.000 0.969 286 N HN 0.452 nan 8.380 nan 0.000 0.454 287 G N 0.025 108.724 108.800 -0.168 0.000 2.561 287 G HA2 -0.363 4.031 3.960 0.722 0.000 0.289 287 G HA3 -0.363 4.031 3.960 0.722 0.000 0.289 287 G C 0.859 175.570 174.900 -0.315 0.000 1.169 287 G CA 0.283 45.277 45.100 -0.177 0.000 0.980 287 G HN 0.346 nan 8.290 nan 0.000 0.550 288 V N 2.034 121.773 119.914 -0.292 0.000 3.041 288 V HA 0.002 4.555 4.120 0.722 0.000 0.260 288 V C 2.420 178.280 176.094 -0.390 0.000 1.105 288 V CA 2.401 64.442 62.300 -0.432 0.000 1.125 288 V CB -0.590 31.077 31.823 -0.260 0.000 0.730 288 V HN 0.599 nan 8.190 nan 0.000 0.479 289 N N 0.677 119.196 118.700 -0.301 0.000 2.309 289 N HA -0.124 5.049 4.740 0.722 0.000 0.182 289 N C 1.377 176.738 175.510 -0.248 0.000 1.018 289 N CA 1.485 54.377 53.050 -0.263 0.000 0.876 289 N CB -0.275 38.098 38.487 -0.190 0.000 0.972 289 N HN 0.515 nan 8.380 nan 0.000 0.434 290 D N 0.870 121.060 120.400 -0.350 0.000 2.149 290 D HA -0.068 5.005 4.640 0.722 0.000 0.198 290 D C 2.038 178.179 176.300 -0.266 0.000 0.990 290 D CA 0.603 54.299 54.000 -0.507 0.000 0.839 290 D CB -0.067 40.110 40.800 -1.038 0.000 0.948 290 D HN 0.332 nan 8.370 nan 0.000 0.460 291 I N 0.576 121.029 120.570 -0.194 0.000 2.235 291 I HA -0.170 4.433 4.170 0.722 0.000 0.241 291 I C 2.308 178.486 176.117 0.101 0.000 1.085 291 I CA 0.776 62.119 61.300 0.071 0.000 1.378 291 I CB -0.097 37.821 38.000 -0.137 0.000 1.076 291 I HN -0.135 nan 8.210 nan 0.000 0.415 292 K N 0.766 121.046 120.400 -0.200 0.000 2.103 292 K HA -0.145 4.608 4.320 0.722 0.000 0.207 292 K C 1.196 177.926 176.600 0.217 0.000 1.048 292 K CA 1.220 57.367 56.287 -0.234 0.000 0.930 292 K CB -0.238 31.826 32.500 -0.726 0.000 0.716 292 K HN 0.315 nan 8.250 nan 0.000 0.444 293 N N 0.168 118.955 118.700 0.145 0.000 2.270 293 N HA -0.060 5.114 4.740 0.722 0.000 0.198 293 N C 0.164 175.836 175.510 0.269 0.000 1.117 293 N CA 0.152 53.314 53.050 0.188 0.000 0.845 293 N CB 0.000 38.524 38.487 0.062 0.000 0.980 293 N HN 0.243 nan 8.380 nan 0.000 0.486 294 H N 1.575 120.848 119.070 0.338 0.000 2.771 294 H HA 0.051 5.040 4.556 0.723 0.000 0.364 294 H C 0.798 176.334 175.328 0.347 0.000 1.133 294 H CA 0.802 57.081 56.048 0.385 0.000 1.423 294 H CB 1.218 31.294 29.762 0.524 0.000 1.425 294 H HN -0.052 nan 8.280 nan 0.000 0.606 295 K N 2.706 123.097 120.400 -0.015 0.000 2.147 295 K HA -0.181 4.572 4.320 0.722 0.000 0.205 295 K C 1.946 178.697 176.600 0.253 0.000 1.049 295 K CA 1.281 57.624 56.287 0.093 0.000 0.936 295 K CB -0.037 32.440 32.500 -0.038 0.000 0.722 295 K HN 0.586 nan 8.250 nan 0.000 0.446 296 W N 0.471 121.938 121.300 0.277 0.000 2.374 296 W HA -0.131 4.958 4.660 0.714 0.000 0.288 296 W C 0.723 177.129 176.519 -0.188 0.000 1.218 296 W CA 1.244 58.571 57.345 -0.030 0.000 1.245 296 W CB -0.029 29.306 29.460 -0.207 0.000 1.126 296 W HN -0.071 nan 8.180 nan 0.000 0.545 297 F N 0.051 120.138 119.950 0.228 0.000 2.664 297 F HA 0.280 5.238 4.527 0.719 0.000 0.301 297 F C 2.043 177.832 175.800 -0.019 0.000 1.126 297 F CA 0.386 58.403 58.000 0.028 0.000 1.373 297 F CB -1.058 38.130 39.000 0.313 0.000 1.042 297 F HN -0.077 nan 8.300 nan 0.000 0.535 298 A N 0.248 123.135 122.820 0.111 0.000 1.917 298 A HA -0.250 4.504 4.320 0.722 0.000 0.219 298 A C 2.344 179.925 177.584 -0.005 0.000 1.182 298 A CA 2.457 54.537 52.037 0.071 0.000 0.633 298 A CB -1.248 17.772 19.000 0.032 0.000 0.819 298 A HN 0.393 nan 8.150 nan 0.000 0.448 299 T N -2.957 111.543 114.554 -0.090 0.000 3.160 299 T HA 0.083 4.866 4.350 0.722 0.000 0.257 299 T C 0.622 175.226 174.700 -0.160 0.000 1.147 299 T CA 0.857 62.885 62.100 -0.120 0.000 1.064 299 T CB -0.726 68.047 68.868 -0.158 0.000 0.949 299 T HN 0.248 nan 8.240 nan 0.000 0.526 300 T N 3.675 118.101 114.554 -0.213 0.000 2.779 300 T HA 0.190 4.974 4.350 0.722 0.000 0.296 300 T C -0.338 174.125 174.700 -0.394 0.000 0.938 300 T CA -0.379 61.474 62.100 -0.411 0.000 1.119 300 T CB 0.739 69.146 68.868 -0.768 0.000 0.891 300 T HN 0.215 nan 8.240 nan 0.000 0.526 301 D N 2.386 122.629 120.400 -0.262 0.000 2.441 301 D HA 0.149 5.222 4.640 0.722 0.000 0.221 301 D C 0.271 176.523 176.300 -0.079 0.000 1.156 301 D CA -0.797 53.138 54.000 -0.108 0.000 0.896 301 D CB 0.276 41.058 40.800 -0.030 0.000 1.028 301 D HN 0.598 nan 8.370 nan 0.000 0.509 302 W N 2.820 124.150 121.300 0.050 0.000 2.374 302 W HA -0.089 4.992 4.660 0.702 0.000 0.288 302 W C 1.888 178.459 176.519 0.088 0.000 1.218 302 W CA -0.100 57.280 57.345 0.057 0.000 1.245 302 W CB -0.159 29.314 29.460 0.021 0.000 1.126 302 W HN 0.429 nan 8.180 nan 0.000 0.545 303 I N 0.276 121.005 120.570 0.265 0.000 2.353 303 I HA -0.174 4.429 4.170 0.722 0.000 0.248 303 I C 2.525 178.759 176.117 0.195 0.000 1.119 303 I CA 1.558 62.972 61.300 0.190 0.000 1.417 303 I CB -1.196 36.868 38.000 0.106 0.000 1.078 303 I HN -0.044 nan 8.210 nan 0.000 0.421 304 A N 0.561 123.465 122.820 0.141 0.000 1.930 304 A HA -0.126 4.627 4.320 0.722 0.000 0.217 304 A C 2.232 179.914 177.584 0.164 0.000 1.175 304 A CA 1.238 53.344 52.037 0.115 0.000 0.627 304 A CB -0.599 18.442 19.000 0.069 0.000 0.815 304 A HN 0.261 nan 8.150 nan 0.000 0.443 305 I N -1.381 119.300 120.570 0.185 0.000 2.142 305 I HA -0.229 4.374 4.170 0.722 0.000 0.240 305 I C 2.390 178.740 176.117 0.390 0.000 1.078 305 I CA 1.603 63.058 61.300 0.258 0.000 1.343 305 I CB -1.674 36.399 38.000 0.123 0.000 1.046 305 I HN 0.579 nan 8.210 nan 0.000 0.405 306 Y N 2.036 122.479 120.300 0.239 0.000 2.165 306 Y HA -0.281 4.710 4.550 0.736 0.000 0.286 306 Y C 2.649 178.492 175.900 -0.096 0.000 1.155 306 Y CA 1.932 60.084 58.100 0.087 0.000 1.164 306 Y CB -0.346 38.092 38.460 -0.038 0.000 0.978 306 Y HN 0.273 nan 8.280 nan 0.000 0.513 307 Q N -0.028 119.750 119.800 -0.036 0.000 2.378 307 Q HA -0.030 4.744 4.340 0.722 0.000 0.205 307 Q C 0.169 176.036 176.000 -0.223 0.000 0.954 307 Q CA 0.893 56.597 55.803 -0.164 0.000 0.901 307 Q CB 0.113 28.854 28.738 0.005 0.000 0.981 307 Q HN 0.468 nan 8.270 nan 0.000 0.483 308 R N -0.707 119.699 120.500 -0.157 0.000 3.656 308 R HA -0.191 4.582 4.340 0.722 0.000 0.297 308 R C 0.403 176.667 176.300 -0.060 0.000 1.166 308 R CA 0.766 56.669 56.100 -0.327 0.000 0.799 308 R CB -1.616 28.203 30.300 -0.803 0.000 1.285 308 R HN 0.175 nan 8.270 nan 0.000 0.477 309 K N 0.223 120.654 120.400 0.051 0.000 2.365 309 K HA 0.070 4.823 4.320 0.722 0.000 0.197 309 K C 0.695 177.359 176.600 0.108 0.000 1.042 309 K CA 0.748 57.066 56.287 0.053 0.000 0.987 309 K CB 0.477 32.997 32.500 0.032 0.000 0.779 309 K HN 0.006 nan 8.250 nan 0.000 0.484 310 V N 3.055 123.100 119.914 0.219 0.000 2.614 310 V HA 0.002 4.555 4.120 0.722 0.000 0.291 310 V C 0.372 176.548 176.094 0.137 0.000 1.049 310 V CA -0.265 62.136 62.300 0.170 0.000 1.038 310 V CB 0.838 32.791 31.823 0.218 0.000 0.980 310 V HN 0.200 nan 8.190 nan 0.000 0.481 311 E N 2.701 122.872 120.200 -0.049 0.000 2.415 311 E HA 0.334 5.117 4.350 0.722 0.000 0.263 311 E C 0.265 176.602 176.600 -0.438 0.000 0.995 311 E CA -0.122 56.182 56.400 -0.159 0.000 0.915 311 E CB 0.648 30.238 29.700 -0.184 0.000 0.951 311 E HN 0.860 nan 8.360 nan 0.000 0.449 312 A N 5.449 127.986 122.820 -0.471 0.000 2.450 312 A HA 0.148 4.901 4.320 0.722 0.000 0.255 312 A C -1.304 175.807 177.584 -0.788 0.000 1.096 312 A CA -1.151 50.339 52.037 -0.911 0.000 0.778 312 A CB 0.089 18.798 19.000 -0.485 0.000 1.031 312 A HN 0.519 nan 8.150 nan 0.000 0.494 313 P HA 0.006 nan 4.420 nan 0.000 0.225 313 P C -0.160 176.809 177.300 -0.551 0.000 1.156 313 P CA 0.998 63.636 63.100 -0.769 0.000 0.787 313 P CB 0.041 31.148 31.700 -0.987 0.000 0.802 314 F N 0.344 119.902 119.950 -0.654 0.000 2.574 314 F HA 0.562 5.520 4.527 0.718 0.000 0.313 314 F C -1.651 174.006 175.800 -0.238 0.000 1.130 314 F CA -1.735 56.044 58.000 -0.368 0.000 0.936 314 F CB 1.362 40.183 39.000 -0.297 0.000 1.219 314 F HN -0.357 nan 8.300 nan 0.000 0.445 315 I N 7.518 127.519 120.570 -0.948 0.000 2.447 315 I HA 0.344 4.947 4.170 0.722 0.000 0.287 315 I C -2.244 173.320 176.117 -0.921 0.000 1.023 315 I CA -2.048 58.758 61.300 -0.824 0.000 1.083 315 I CB 2.365 40.150 38.000 -0.358 0.000 1.245 315 I HN 0.436 nan 8.210 nan 0.000 0.434 316 P HA 0.083 nan 4.420 nan 0.000 0.269 316 P C -0.894 176.354 177.300 -0.087 0.000 1.209 316 P CA -0.361 62.524 63.100 -0.358 0.000 0.776 316 P CB 0.568 32.157 31.700 -0.184 0.000 0.876 317 K N 2.297 122.724 120.400 0.045 0.000 2.419 317 K HA 0.067 4.820 4.320 0.722 0.000 0.282 317 K C 0.205 176.862 176.600 0.095 0.000 1.056 317 K CA 0.015 56.352 56.287 0.083 0.000 1.035 317 K CB -0.313 32.245 32.500 0.096 0.000 0.921 317 K HN 0.446 nan 8.250 nan 0.000 0.472 318 F N 4.329 124.274 119.950 -0.009 0.000 2.506 318 F HA 0.051 5.008 4.527 0.717 0.000 0.371 318 F C 0.089 175.899 175.800 0.016 0.000 1.078 318 F CA 0.455 58.454 58.000 -0.002 0.000 1.195 318 F CB 0.409 39.401 39.000 -0.013 0.000 1.099 318 F HN 0.417 nan 8.300 nan 0.000 0.548 319 K N 3.472 123.400 120.400 -0.787 0.000 1.884 319 K HA 0.611 5.364 4.320 0.722 0.000 0.250 319 K C 0.158 176.147 176.600 -1.018 0.000 1.009 319 K CA -0.697 55.134 56.287 -0.759 0.000 0.925 319 K CB -0.079 32.249 32.500 -0.287 0.000 1.839 319 K HN 0.668 nan 8.250 nan 0.000 0.735 320 G N 1.529 110.044 108.800 -0.476 0.000 2.720 320 G HA2 0.023 4.416 3.960 0.722 0.000 0.237 320 G HA3 0.023 4.416 3.960 0.722 0.000 0.237 320 G C -1.576 173.182 174.900 -0.237 0.000 1.239 320 G CA -0.717 44.205 45.100 -0.298 0.000 0.847 320 G HN 0.322 nan 8.290 nan 0.000 0.593 321 P HA -0.009 nan 4.420 nan 0.000 0.221 321 P C 1.157 178.294 177.300 -0.273 0.000 1.150 321 P CA 1.489 64.547 63.100 -0.069 0.000 0.800 321 P CB 0.301 32.024 31.700 0.039 0.000 0.787 322 G N -0.088 108.401 108.800 -0.518 0.000 4.098 322 G HA2 0.106 4.499 3.960 0.722 0.000 0.300 322 G HA3 0.106 4.499 3.960 0.722 0.000 0.300 322 G C -0.686 174.107 174.900 -0.178 0.000 1.187 322 G CA -0.093 44.625 45.100 -0.637 0.000 0.964 322 G HN 0.132 nan 8.290 nan 0.000 0.559 323 D N 0.175 120.548 120.400 -0.045 0.000 2.302 323 D HA 0.386 5.459 4.640 0.722 0.000 0.248 323 D C 1.309 177.710 176.300 0.169 0.000 1.094 323 D CA 0.037 54.049 54.000 0.021 0.000 0.897 323 D CB 1.234 42.010 40.800 -0.039 0.000 1.200 323 D HN 0.043 nan 8.370 nan 0.000 0.429 324 T N -0.949 113.707 114.554 0.170 0.000 3.288 324 T HA 0.111 4.894 4.350 0.722 0.000 0.293 324 T C 1.265 176.156 174.700 0.318 0.000 1.008 324 T CA 0.065 62.343 62.100 0.298 0.000 0.929 324 T CB -0.316 68.646 68.868 0.156 0.000 1.152 324 T HN 0.255 nan 8.240 nan 0.000 0.517 325 S N 1.532 117.363 115.700 0.218 0.000 2.461 325 S HA -0.015 4.888 4.470 0.722 0.000 0.228 325 S C 1.537 176.236 174.600 0.166 0.000 1.005 325 S CA 0.121 58.419 58.200 0.162 0.000 0.942 325 S CB -0.496 62.763 63.200 0.099 0.000 0.776 325 S HN 0.418 nan 8.310 nan 0.000 0.514 326 N N 0.660 119.468 118.700 0.181 0.000 2.461 326 N HA 0.259 5.432 4.740 0.722 0.000 0.188 326 N C -0.882 174.574 175.510 -0.090 0.000 1.134 326 N CA 0.298 53.378 53.050 0.051 0.000 0.878 326 N CB -0.108 38.370 38.487 -0.014 0.000 0.972 326 N HN 0.432 nan 8.380 nan 0.000 0.456 327 F N 0.568 120.615 119.950 0.162 0.000 2.492 327 F HA 0.284 5.240 4.527 0.715 0.000 0.327 327 F C 0.884 176.774 175.800 0.149 0.000 1.079 327 F CA -1.095 57.019 58.000 0.191 0.000 0.967 327 F CB 1.191 40.328 39.000 0.229 0.000 1.169 327 F HN -0.244 nan 8.300 nan 0.000 0.472 328 D N 0.958 121.551 120.400 0.322 0.000 2.360 328 D HA 0.096 5.170 4.640 0.722 0.000 0.242 328 D C -0.783 175.547 176.300 0.050 0.000 1.184 328 D CA 0.111 54.168 54.000 0.094 0.000 0.930 328 D CB 0.688 41.436 40.800 -0.087 0.000 1.161 328 D HN 0.364 nan 8.370 nan 0.000 0.447 329 D N 0.479 120.821 120.400 -0.097 0.000 2.249 329 D HA 0.241 5.315 4.640 0.722 0.000 0.246 329 D C -0.467 175.698 176.300 -0.226 0.000 1.114 329 D CA 0.031 54.004 54.000 -0.046 0.000 0.854 329 D CB 0.562 41.356 40.800 -0.009 0.000 1.132 329 D HN 0.210 nan 8.370 nan 0.000 0.461 330 Y N -0.012 120.328 120.300 0.067 0.000 2.524 330 Y HA 0.174 5.157 4.550 0.721 0.000 0.344 330 Y C 0.882 176.806 175.900 0.039 0.000 1.012 330 Y CA -1.064 57.067 58.100 0.053 0.000 1.068 330 Y CB 1.310 39.801 38.460 0.051 0.000 1.249 330 Y HN 0.242 nan 8.280 nan 0.000 0.468 331 E N 2.217 122.529 120.200 0.186 0.000 2.414 331 E HA -0.021 4.762 4.350 0.722 0.000 0.263 331 E C -0.867 175.797 176.600 0.107 0.000 1.000 331 E CA -0.200 56.269 56.400 0.115 0.000 0.914 331 E CB 0.582 30.336 29.700 0.090 0.000 0.948 331 E HN 0.475 nan 8.360 nan 0.000 0.444 332 E N 4.274 124.520 120.200 0.077 0.000 2.044 332 E HA 0.157 4.940 4.350 0.722 0.000 0.282 332 E C -0.796 175.830 176.600 0.044 0.000 1.031 332 E CA -0.060 56.375 56.400 0.059 0.000 0.824 332 E CB 1.001 30.732 29.700 0.052 0.000 1.076 332 E HN 0.468 nan 8.360 nan 0.000 0.395 333 E N 1.681 121.902 120.200 0.036 0.000 2.222 333 E HA 0.136 4.920 4.350 0.722 0.000 0.272 333 E C -0.087 176.527 176.600 0.024 0.000 0.982 333 E CA -0.735 55.681 56.400 0.027 0.000 0.842 333 E CB 1.212 30.924 29.700 0.021 0.000 1.144 333 E HN 0.382 nan 8.360 nan 0.000 0.397 334 E N 1.642 121.856 120.200 0.024 0.000 2.436 334 E HA 0.002 4.786 4.350 0.722 0.000 0.262 334 E C -0.466 176.151 176.600 0.028 0.000 1.063 334 E CA 0.096 56.512 56.400 0.027 0.000 0.944 334 E CB 0.470 30.185 29.700 0.025 0.000 0.950 334 E HN 0.357 nan 8.360 nan 0.000 0.444 335 I N 2.322 122.918 120.570 0.042 0.000 2.287 335 I HA 0.164 4.767 4.170 0.722 0.000 0.290 335 I C 0.528 176.679 176.117 0.056 0.000 1.069 335 I CA -0.350 60.985 61.300 0.058 0.000 1.237 335 I CB 0.381 38.443 38.000 0.102 0.000 1.418 335 I HN 0.424 nan 8.210 nan 0.000 0.481 336 R N 5.660 126.182 120.500 0.036 0.000 2.297 336 R HA 0.653 5.426 4.340 0.722 0.000 0.308 336 R C -0.898 175.425 176.300 0.037 0.000 1.029 336 R CA -0.352 55.767 56.100 0.032 0.000 0.929 336 R CB 1.244 31.554 30.300 0.016 0.000 1.046 336 R HN 0.401 nan 8.270 nan 0.000 0.461 340 N N 3.524 122.238 118.700 0.023 0.000 2.399 340 N HA 0.289 5.462 4.740 0.722 0.000 0.295 340 N C -0.959 174.566 175.510 0.025 0.000 1.048 340 N CA -0.350 52.714 53.050 0.023 0.000 0.886 340 N CB 2.259 40.757 38.487 0.019 0.000 1.185 340 N HN 0.317 nan 8.380 nan 0.000 0.487 341 E N 1.748 121.965 120.200 0.029 0.000 2.344 341 E HA 0.029 4.812 4.350 0.722 0.000 0.270 341 E C -0.718 175.901 176.600 0.032 0.000 1.021 341 E CA -0.179 56.241 56.400 0.034 0.000 0.887 341 E CB 0.513 30.238 29.700 0.041 0.000 0.997 341 E HN 0.161 nan 8.360 nan 0.000 0.429 342 K N 3.007 123.426 120.400 0.031 0.000 2.182 342 K HA 0.236 4.989 4.320 0.722 0.000 0.262 342 K C -0.172 176.475 176.600 0.078 0.000 0.957 342 K CA -0.635 55.675 56.287 0.039 0.000 0.842 342 K CB 1.330 33.841 32.500 0.018 0.000 1.099 342 K HN 0.746 nan 8.250 nan 0.000 0.438 343 C N 1.946 121.301 119.300 0.090 0.000 4.268 343 C HA -0.140 4.754 4.460 0.722 0.000 0.299 343 C C 1.937 177.029 174.990 0.171 0.000 1.429 343 C CA 0.642 59.744 59.018 0.140 0.000 2.018 343 C CB -2.428 25.481 27.740 0.282 0.000 1.277 343 C HN 1.075 nan 8.230 nan 0.000 0.767 344 G N 0.476 109.338 108.800 0.104 0.000 2.446 344 G HA2 -0.241 4.152 3.960 0.722 0.000 0.217 344 G HA3 -0.241 4.152 3.960 0.722 0.000 0.217 344 G C 1.412 176.357 174.900 0.075 0.000 1.168 344 G CA 1.455 46.616 45.100 0.101 0.000 0.771 344 G HN 0.617 nan 8.290 nan 0.000 0.551 345 K N 0.396 120.811 120.400 0.024 0.000 2.063 345 K HA -0.063 4.690 4.320 0.722 0.000 0.208 345 K C 2.515 179.067 176.600 -0.080 0.000 1.048 345 K CA 1.538 57.814 56.287 -0.017 0.000 0.928 345 K CB -0.175 32.306 32.500 -0.031 0.000 0.713 345 K HN 0.307 nan 8.250 nan 0.000 0.442 346 E N -0.943 119.155 120.200 -0.170 0.000 2.110 346 E HA -0.121 4.662 4.350 0.722 0.000 0.193 346 E C 0.609 176.844 176.600 -0.608 0.000 0.988 346 E CA 1.153 57.275 56.400 -0.464 0.000 0.804 346 E CB 0.015 29.284 29.700 -0.719 0.000 0.745 346 E HN 0.257 nan 8.360 nan 0.000 0.458 347 F N -0.725 119.231 119.950 0.010 0.000 2.708 347 F HA 0.308 5.268 4.527 0.722 0.000 0.300 347 F C 1.773 177.623 175.800 0.084 0.000 1.118 347 F CA -0.292 57.732 58.000 0.039 0.000 1.307 347 F CB 0.195 39.167 39.000 -0.045 0.000 0.986 347 F HN -0.130 nan 8.300 nan 0.000 0.522 348 S N 1.236 117.024 115.700 0.146 0.000 2.372 348 S HA -0.286 4.617 4.470 0.722 0.000 0.227 348 S C 2.185 176.865 174.600 0.135 0.000 1.044 348 S CA 2.407 60.678 58.200 0.119 0.000 1.050 348 S CB -0.202 63.031 63.200 0.054 0.000 0.901 348 S HN 0.703 nan 8.310 nan 0.000 0.447 349 E N -0.913 119.358 120.200 0.119 0.000 2.427 349 E HA 0.016 4.799 4.350 0.722 0.000 0.196 349 E C 0.798 177.471 176.600 0.122 0.000 1.028 349 E CA -0.106 56.343 56.400 0.081 0.000 0.864 349 E CB -0.268 29.444 29.700 0.019 0.000 0.813 349 E HN 0.544 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.002 119.950 0.086 0.000 2.286 350 F HA 0.000 4.960 4.527 0.721 0.000 0.279 350 F CA 0.000 58.051 58.000 0.085 0.000 1.383 350 F CB 0.000 39.073 39.000 0.122 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574