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 3cwn_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPYVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPTLLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 D N -0.268 120.131 120.400 -0.002 0.000 2.423 3 D HA 0.417 5.060 4.640 0.004 0.000 0.235 3 D C 0.274 176.572 176.300 -0.003 0.000 1.011 3 D CA -0.802 53.199 54.000 0.002 0.000 0.963 3 D CB 2.106 42.911 40.800 0.008 0.000 1.349 3 D HN 0.454 nan 8.370 nan 0.000 0.508 4 K N -0.264 120.134 120.400 -0.003 0.000 2.211 4 K HA -0.076 4.247 4.320 0.004 0.000 0.203 4 K C 1.816 178.405 176.600 -0.019 0.000 1.050 4 K CA 0.424 56.706 56.287 -0.007 0.000 0.945 4 K CB -0.079 32.414 32.500 -0.012 0.000 0.732 4 K HN 0.230 nan 8.250 nan 0.000 0.451 5 L N 1.342 122.554 121.223 -0.019 0.000 2.027 5 L HA -0.134 4.208 4.340 0.004 0.000 0.206 5 L C 2.003 178.856 176.870 -0.028 0.000 1.074 5 L CA 1.951 56.776 54.840 -0.025 0.000 0.745 5 L CB -0.830 41.227 42.059 -0.003 0.000 0.898 5 L HN 0.050 nan 8.230 nan 0.000 0.433 6 T N -1.389 113.151 114.554 -0.022 0.000 2.720 6 T HA -0.205 4.148 4.350 0.004 0.000 0.268 6 T C 2.087 176.737 174.700 -0.083 0.000 1.037 6 T CA 1.672 63.748 62.100 -0.041 0.000 1.144 6 T CB -0.424 68.427 68.868 -0.029 0.000 0.864 6 T HN 0.439 nan 8.240 nan 0.000 0.444 7 S N 0.691 116.348 115.700 -0.071 0.000 2.368 7 S HA -0.054 4.419 4.470 0.004 0.000 0.224 7 S C 1.997 176.492 174.600 -0.176 0.000 1.029 7 S CA 0.799 58.934 58.200 -0.108 0.000 0.988 7 S CB -0.483 62.709 63.200 -0.014 0.000 0.838 7 S HN 0.328 nan 8.310 nan 0.000 0.462 8 L N 2.147 123.337 121.223 -0.055 0.000 2.042 8 L HA 0.002 4.344 4.340 0.004 0.000 0.210 8 L C 2.276 179.099 176.870 -0.078 0.000 1.076 8 L CA 1.813 56.656 54.840 0.004 0.000 0.749 8 L CB -0.627 41.427 42.059 -0.008 0.000 0.893 8 L HN 0.231 nan 8.230 nan 0.000 0.432 9 R N -0.924 119.509 120.500 -0.112 0.000 2.293 9 R HA -0.136 4.206 4.340 0.004 0.000 0.219 9 R C 2.107 178.304 176.300 -0.171 0.000 1.091 9 R CA 1.086 57.126 56.100 -0.101 0.000 1.004 9 R CB -0.252 30.008 30.300 -0.068 0.000 0.865 9 R HN 0.614 nan 8.270 nan 0.000 0.469 10 Q N -0.971 118.606 119.800 -0.372 0.000 2.224 10 Q HA -0.154 4.189 4.340 0.004 0.000 0.203 10 Q C 0.677 176.456 176.000 -0.367 0.000 0.970 10 Q CA 1.306 56.816 55.803 -0.488 0.000 0.865 10 Q CB 0.190 28.413 28.738 -0.859 0.000 0.922 10 Q HN 0.467 nan 8.270 nan 0.000 0.445 11 Y N -1.528 118.771 120.300 -0.002 0.000 2.483 11 Y HA 0.289 4.841 4.550 0.003 0.000 0.258 11 Y C 0.500 176.404 175.900 0.007 0.000 1.083 11 Y CA 0.000 58.101 58.100 0.001 0.000 1.283 11 Y CB 0.911 39.362 38.460 -0.014 0.000 1.178 11 Y HN -0.234 nan 8.280 nan 0.000 0.515 12 T N 0.038 114.666 114.554 0.123 0.000 2.912 12 T HA 0.319 4.672 4.350 0.004 0.000 0.299 12 T C -0.460 174.266 174.700 0.043 0.000 1.052 12 T CA -0.715 61.435 62.100 0.084 0.000 0.996 12 T CB 1.917 70.826 68.868 0.069 0.000 1.070 12 T HN -0.224 nan 8.240 nan 0.000 0.465 13 T N 2.802 117.384 114.554 0.048 0.000 2.752 13 T HA 0.328 4.681 4.350 0.004 0.000 0.295 13 T C 0.294 175.011 174.700 0.028 0.000 0.923 13 T CA -0.263 61.859 62.100 0.037 0.000 1.112 13 T CB 0.160 69.058 68.868 0.049 0.000 0.884 13 T HN 0.314 nan 8.240 nan 0.000 0.525 14 V N 5.406 125.328 119.914 0.013 0.000 2.432 14 V HA 0.348 4.470 4.120 0.004 0.000 0.275 14 V C 0.240 176.341 176.094 0.012 0.000 1.043 14 V CA -0.486 61.814 62.300 -0.001 0.000 0.925 14 V CB 1.360 33.170 31.823 -0.022 0.000 0.985 14 V HN 0.627 nan 8.190 nan 0.000 0.466 15 V N 3.843 123.764 119.914 0.013 0.000 2.680 15 V HA 0.750 4.872 4.120 0.004 0.000 0.309 15 V C 0.294 176.395 176.094 0.012 0.000 1.052 15 V CA -0.749 61.565 62.300 0.024 0.000 0.908 15 V CB 1.965 33.811 31.823 0.038 0.000 1.001 15 V HN 0.957 nan 8.190 nan 0.000 0.431 16 A N 2.064 124.897 122.820 0.021 0.000 2.289 16 A HA 0.565 4.887 4.320 0.004 0.000 0.298 16 A C -0.291 177.308 177.584 0.026 0.000 1.208 16 A CA -0.261 51.785 52.037 0.015 0.000 0.845 16 A CB 0.339 19.367 19.000 0.047 0.000 1.125 16 A HN 0.793 nan 8.150 nan 0.000 0.517 17 D N 1.908 122.319 120.400 0.019 0.000 2.524 17 D HA 0.477 5.120 4.640 0.004 0.000 0.222 17 D C -0.267 176.053 176.300 0.033 0.000 1.142 17 D CA 0.701 54.718 54.000 0.028 0.000 0.973 17 D CB 0.199 41.015 40.800 0.027 0.000 1.025 17 D HN 0.525 nan 8.370 nan 0.000 0.519 18 T N -0.009 114.570 114.554 0.041 0.000 2.907 18 T HA 0.464 4.816 4.350 0.004 0.000 0.344 18 T C 0.610 175.345 174.700 0.059 0.000 1.675 18 T CA -0.306 61.822 62.100 0.047 0.000 1.076 18 T CB 0.754 69.653 68.868 0.052 0.000 1.483 18 T HN 0.061 nan 8.240 nan 0.000 0.487 19 G N 1.123 109.959 108.800 0.060 0.000 3.088 19 G HA2 0.200 4.162 3.960 0.004 0.000 0.217 19 G HA3 0.200 4.162 3.960 0.004 0.000 0.217 19 G C 0.106 175.097 174.900 0.152 0.000 1.159 19 G CA -0.036 45.125 45.100 0.102 0.000 0.760 19 G HN 0.657 nan 8.290 nan 0.000 0.550 20 D N 1.271 121.728 120.400 0.094 0.000 2.339 20 D HA 0.109 4.751 4.640 0.004 0.000 0.241 20 D C 2.079 178.473 176.300 0.158 0.000 1.183 20 D CA -0.740 53.322 54.000 0.102 0.000 0.859 20 D CB 0.645 41.463 40.800 0.031 0.000 1.067 20 D HN 0.255 nan 8.370 nan 0.000 0.484 21 I N 1.732 122.443 120.570 0.235 0.000 2.530 21 I HA -0.167 4.006 4.170 0.004 0.000 0.257 21 I C 1.788 177.966 176.117 0.101 0.000 1.179 21 I CA 0.942 62.331 61.300 0.148 0.000 1.440 21 I CB -0.246 37.826 38.000 0.120 0.000 1.087 21 I HN 0.274 nan 8.210 nan 0.000 0.440 22 A N 1.691 124.570 122.820 0.099 0.000 1.940 22 A HA -0.045 4.278 4.320 0.004 0.000 0.219 22 A C 2.592 180.206 177.584 0.051 0.000 1.176 22 A CA 1.944 54.015 52.037 0.057 0.000 0.631 22 A CB -0.916 18.112 19.000 0.048 0.000 0.814 22 A HN 0.611 nan 8.150 nan 0.000 0.446 23 A N -0.899 121.985 122.820 0.106 0.000 1.969 23 A HA -0.075 4.248 4.320 0.004 0.000 0.218 23 A C 2.117 179.812 177.584 0.185 0.000 1.169 23 A CA 1.838 53.994 52.037 0.198 0.000 0.635 23 A CB -0.432 18.704 19.000 0.227 0.000 0.810 23 A HN 0.441 nan 8.150 nan 0.000 0.445 24 M N -0.020 119.650 119.600 0.117 0.000 2.132 24 M HA -0.082 4.400 4.480 0.004 0.000 0.263 24 M C 1.829 178.158 176.300 0.048 0.000 1.065 24 M CA 1.508 56.863 55.300 0.091 0.000 1.122 24 M CB -1.301 31.340 32.600 0.068 0.000 1.365 24 M HN 0.386 nan 8.290 nan 0.000 0.411 25 K N 0.002 120.413 120.400 0.018 0.000 2.057 25 K HA -0.122 4.201 4.320 0.004 0.000 0.206 25 K C 2.043 178.597 176.600 -0.076 0.000 1.050 25 K CA 0.915 57.190 56.287 -0.019 0.000 0.935 25 K CB -0.325 32.163 32.500 -0.019 0.000 0.715 25 K HN 0.094 nan 8.250 nan 0.000 0.439 26 L N -0.160 120.971 121.223 -0.152 0.000 2.044 26 L HA -0.109 4.234 4.340 0.004 0.000 0.205 26 L C 1.557 178.151 176.870 -0.459 0.000 1.075 26 L CA 1.788 56.403 54.840 -0.376 0.000 0.747 26 L CB -0.244 41.447 42.059 -0.612 0.000 0.903 26 L HN 0.125 nan 8.230 nan 0.000 0.435 27 Y N -0.588 119.715 120.300 0.005 0.000 2.478 27 Y HA 0.242 4.794 4.550 0.003 0.000 0.261 27 Y C 0.796 176.696 175.900 -0.001 0.000 1.127 27 Y CA -0.323 57.777 58.100 0.000 0.000 1.288 27 Y CB -0.319 38.141 38.460 0.001 0.000 1.084 27 Y HN 0.221 nan 8.280 nan 0.000 0.530 28 Q N 0.855 120.715 119.800 0.100 0.000 2.443 28 Q HA -0.181 4.161 4.340 0.004 0.000 0.337 28 Q C -2.464 173.579 176.000 0.072 0.000 1.401 28 Q CA -0.163 55.678 55.803 0.063 0.000 0.943 28 Q CB -1.364 27.393 28.738 0.031 0.000 1.177 28 Q HN 0.315 nan 8.270 nan 0.000 0.394 29 P HA -0.051 nan 4.420 nan 0.000 0.274 29 P C 0.296 177.621 177.300 0.042 0.000 1.246 29 P CA -0.022 63.116 63.100 0.063 0.000 0.795 29 P CB 1.011 32.750 31.700 0.065 0.000 1.006 30 Q N 0.791 120.611 119.800 0.033 0.000 2.049 30 Q HA -0.048 4.295 4.340 0.004 0.000 0.198 30 Q C 0.041 176.056 176.000 0.026 0.000 0.971 30 Q CA 1.809 57.629 55.803 0.028 0.000 0.833 30 Q CB -0.080 28.676 28.738 0.030 0.000 0.896 30 Q HN 0.444 nan 8.270 nan 0.000 0.434 31 D N -1.302 119.116 120.400 0.030 0.000 2.497 31 D HA 0.675 5.317 4.640 0.004 0.000 0.243 31 D C -1.278 175.039 176.300 0.028 0.000 1.039 31 D CA -0.232 53.783 54.000 0.025 0.000 1.052 31 D CB 1.625 42.445 40.800 0.034 0.000 1.344 31 D HN 0.222 nan 8.370 nan 0.000 0.553 32 A N -0.124 122.709 122.820 0.023 0.000 2.498 32 A HA 0.730 5.053 4.320 0.004 0.000 0.298 32 A C -0.595 177.004 177.584 0.024 0.000 1.075 32 A CA -0.646 51.408 52.037 0.029 0.000 0.714 32 A CB 1.554 20.576 19.000 0.036 0.000 1.299 32 A HN 0.490 nan 8.150 nan 0.000 0.407 33 T N -0.686 113.885 114.554 0.029 0.000 2.841 33 T HA 0.760 5.113 4.350 0.004 0.000 0.283 33 T C 0.000 174.715 174.700 0.024 0.000 1.000 33 T CA -0.029 62.086 62.100 0.024 0.000 0.977 33 T CB 1.313 70.196 68.868 0.026 0.000 0.979 33 T HN 1.356 nan 8.240 nan 0.000 0.446 34 T N 0.171 114.733 114.554 0.013 0.000 2.940 34 T HA 0.824 5.177 4.350 0.004 0.000 0.288 34 T C -0.573 174.098 174.700 -0.049 0.000 1.045 34 T CA -0.868 61.232 62.100 -0.000 0.000 1.018 34 T CB 1.556 70.431 68.868 0.012 0.000 1.151 34 T HN 0.988 nan 8.240 nan 0.000 0.529 35 N N -1.165 117.476 118.700 -0.099 0.000 2.934 35 N HA 0.507 5.249 4.740 0.004 0.000 0.253 35 N C -2.829 172.494 175.510 -0.312 0.000 1.466 35 N CA -1.963 50.909 53.050 -0.297 0.000 0.858 35 N CB 0.682 38.955 38.487 -0.356 0.000 1.459 35 N HN 0.228 nan 8.380 nan 0.000 0.532 36 P HA -0.041 nan 4.420 nan 0.000 0.218 36 P C 0.684 177.958 177.300 -0.044 0.000 1.148 36 P CA 1.440 64.398 63.100 -0.238 0.000 0.822 36 P CB 0.152 31.707 31.700 -0.242 0.000 0.784 37 S N -0.623 115.111 115.700 0.057 0.000 2.368 37 S HA -0.063 4.410 4.470 0.004 0.000 0.224 37 S C 1.817 176.465 174.600 0.079 0.000 1.029 37 S CA 1.029 59.325 58.200 0.160 0.000 0.988 37 S CB -1.069 62.317 63.200 0.309 0.000 0.838 37 S HN 0.132 nan 8.310 nan 0.000 0.462 38 L N 1.037 122.290 121.223 0.051 0.000 2.141 38 L HA -0.057 4.285 4.340 0.004 0.000 0.209 38 L C 2.101 178.981 176.870 0.016 0.000 1.094 38 L CA 0.622 55.481 54.840 0.031 0.000 0.763 38 L CB -0.506 41.571 42.059 0.030 0.000 0.908 38 L HN 0.285 nan 8.230 nan 0.000 0.437 39 I N -0.330 120.243 120.570 0.005 0.000 2.252 39 I HA -0.263 3.909 4.170 0.004 0.000 0.245 39 I C 2.512 178.641 176.117 0.021 0.000 1.102 39 I CA 1.344 62.654 61.300 0.016 0.000 1.385 39 I CB -0.918 37.080 38.000 -0.004 0.000 1.064 39 I HN 0.249 nan 8.210 nan 0.000 0.414 40 L N 1.705 122.941 121.223 0.021 0.000 2.012 40 L HA -0.209 4.133 4.340 0.004 0.000 0.210 40 L C 2.183 179.059 176.870 0.010 0.000 1.073 40 L CA 1.924 56.779 54.840 0.025 0.000 0.748 40 L CB -0.908 41.175 42.059 0.040 0.000 0.891 40 L HN 0.216 nan 8.230 nan 0.000 0.431 41 N N 0.336 119.039 118.700 0.005 0.000 2.084 41 N HA -0.155 4.588 4.740 0.004 0.000 0.190 41 N C 1.846 177.309 175.510 -0.079 0.000 1.030 41 N CA 1.725 54.762 53.050 -0.022 0.000 0.849 41 N CB -0.702 37.778 38.487 -0.013 0.000 1.012 41 N HN 0.537 nan 8.380 nan 0.000 0.423 42 A N 1.005 123.770 122.820 -0.092 0.000 1.933 42 A HA 0.073 4.396 4.320 0.004 0.000 0.218 42 A C 2.320 179.791 177.584 -0.188 0.000 1.175 42 A CA 1.776 53.672 52.037 -0.236 0.000 0.628 42 A CB -0.784 18.166 19.000 -0.084 0.000 0.814 42 A HN 0.320 nan 8.150 nan 0.000 0.444 43 A N -0.822 121.995 122.820 -0.006 0.000 2.070 43 A HA -0.176 4.147 4.320 0.004 0.000 0.220 43 A C 1.959 179.554 177.584 0.018 0.000 1.159 43 A CA 1.542 53.613 52.037 0.057 0.000 0.656 43 A CB -0.414 18.619 19.000 0.054 0.000 0.800 43 A HN 0.673 nan 8.150 nan 0.000 0.453 44 Q N -0.753 119.028 119.800 -0.032 0.000 2.403 44 Q HA 0.258 4.600 4.340 0.004 0.000 0.203 44 Q C -0.364 175.603 176.000 -0.055 0.000 0.932 44 Q CA -0.210 55.577 55.803 -0.027 0.000 0.945 44 Q CB 0.157 28.882 28.738 -0.022 0.000 1.045 44 Q HN 0.653 nan 8.270 nan 0.000 0.511 45 I N 2.555 123.045 120.570 -0.134 0.000 2.517 45 I HA -0.009 4.164 4.170 0.004 0.000 0.285 45 I C -1.612 174.491 176.117 -0.023 0.000 1.106 45 I CA -1.619 59.587 61.300 -0.156 0.000 1.402 45 I CB 0.851 38.588 38.000 -0.439 0.000 1.399 45 I HN -0.079 nan 8.210 nan 0.000 0.535 46 P HA -0.191 nan 4.420 nan 0.000 0.216 46 P C 1.010 178.362 177.300 0.088 0.000 1.150 46 P CA 1.241 64.367 63.100 0.043 0.000 0.843 46 P CB 0.218 31.936 31.700 0.028 0.000 0.787 47 E N -2.161 118.109 120.200 0.117 0.000 2.333 47 E HA -0.154 4.199 4.350 0.004 0.000 0.198 47 E C 1.161 177.919 176.600 0.263 0.000 1.007 47 E CA 0.855 57.354 56.400 0.165 0.000 0.845 47 E CB -0.864 28.937 29.700 0.168 0.000 0.766 47 E HN 0.401 nan 8.360 nan 0.000 0.507 48 Y N -0.375 119.928 120.300 0.005 0.000 2.490 48 Y HA 0.113 4.666 4.550 0.005 0.000 0.281 48 Y C 1.925 177.827 175.900 0.002 0.000 1.174 48 Y CA -0.129 57.972 58.100 0.002 0.000 1.295 48 Y CB -0.041 38.420 38.460 0.003 0.000 1.062 48 Y HN -0.094 nan 8.280 nan 0.000 0.522 49 R N 1.404 121.988 120.500 0.140 0.000 2.105 49 R HA -0.199 4.144 4.340 0.004 0.000 0.239 49 R C 2.075 178.403 176.300 0.048 0.000 1.135 49 R CA 1.633 57.782 56.100 0.081 0.000 0.967 49 R CB -0.235 30.100 30.300 0.059 0.000 0.861 49 R HN 0.050 nan 8.270 nan 0.000 0.442 50 K N 0.218 120.635 120.400 0.028 0.000 2.103 50 K HA -0.061 4.262 4.320 0.004 0.000 0.207 50 K C 1.826 178.417 176.600 -0.015 0.000 1.048 50 K CA 1.606 57.894 56.287 0.001 0.000 0.930 50 K CB -0.303 32.187 32.500 -0.016 0.000 0.716 50 K HN 0.320 nan 8.250 nan 0.000 0.444 51 L N -0.071 121.132 121.223 -0.033 0.000 2.093 51 L HA -0.096 4.246 4.340 0.004 0.000 0.208 51 L C 2.279 179.141 176.870 -0.014 0.000 1.085 51 L CA 1.028 55.834 54.840 -0.056 0.000 0.755 51 L CB -0.415 41.578 42.059 -0.110 0.000 0.904 51 L HN 0.148 nan 8.230 nan 0.000 0.435 52 I N -0.060 120.523 120.570 0.023 0.000 2.202 52 I HA -0.270 3.902 4.170 0.004 0.000 0.242 52 I C 2.119 178.256 176.117 0.033 0.000 1.091 52 I CA 1.187 62.507 61.300 0.034 0.000 1.368 52 I CB -0.426 37.602 38.000 0.048 0.000 1.058 52 I HN 0.248 nan 8.210 nan 0.000 0.410 53 D N 0.674 121.092 120.400 0.030 0.000 2.117 53 D HA -0.230 4.412 4.640 0.004 0.000 0.197 53 D C 1.729 178.053 176.300 0.040 0.000 0.987 53 D CA 1.606 55.626 54.000 0.032 0.000 0.829 53 D CB -0.427 40.388 40.800 0.026 0.000 0.961 53 D HN 0.408 nan 8.370 nan 0.000 0.460 54 D N 0.241 120.657 120.400 0.027 0.000 2.117 54 D HA -0.110 4.533 4.640 0.004 0.000 0.197 54 D C 1.971 178.319 176.300 0.081 0.000 0.987 54 D CA 1.656 55.680 54.000 0.039 0.000 0.829 54 D CB 0.045 40.842 40.800 -0.005 0.000 0.961 54 D HN 0.092 nan 8.370 nan 0.000 0.460 55 A N -0.159 122.690 122.820 0.049 0.000 1.902 55 A HA -0.106 4.216 4.320 0.004 0.000 0.217 55 A C 2.464 180.152 177.584 0.174 0.000 1.181 55 A CA 1.524 53.611 52.037 0.083 0.000 0.623 55 A CB -0.818 18.194 19.000 0.020 0.000 0.818 55 A HN 0.244 nan 8.150 nan 0.000 0.443 56 V N -0.238 119.742 119.914 0.111 0.000 2.307 56 V HA -0.208 3.915 4.120 0.004 0.000 0.245 56 V C 3.064 179.216 176.094 0.097 0.000 1.045 56 V CA 1.829 64.186 62.300 0.095 0.000 1.024 56 V CB -1.202 30.657 31.823 0.059 0.000 0.651 56 V HN 0.613 nan 8.190 nan 0.000 0.449 57 A N -0.911 121.967 122.820 0.097 0.000 1.908 57 A HA -0.304 4.018 4.320 0.004 0.000 0.218 57 A C 1.972 179.622 177.584 0.110 0.000 1.181 57 A CA 2.157 54.243 52.037 0.081 0.000 0.627 57 A CB -0.971 18.074 19.000 0.075 0.000 0.818 57 A HN 0.741 nan 8.150 nan 0.000 0.445 58 W N 0.547 121.835 121.300 -0.021 0.000 2.355 58 W HA -0.107 4.556 4.660 0.005 0.000 0.309 58 W C 2.463 178.969 176.519 -0.022 0.000 1.206 58 W CA 2.231 59.561 57.345 -0.024 0.000 1.284 58 W CB -0.215 29.225 29.460 -0.033 0.000 1.145 58 W HN 0.354 nan 8.180 nan 0.000 0.502 59 A N 0.455 123.364 122.820 0.148 0.000 1.940 59 A HA -0.231 4.092 4.320 0.004 0.000 0.219 59 A C 1.916 179.401 177.584 -0.165 0.000 1.176 59 A CA 2.018 54.026 52.037 -0.048 0.000 0.631 59 A CB -0.708 18.356 19.000 0.107 0.000 0.814 59 A HN 0.406 nan 8.150 nan 0.000 0.446 60 K N -0.606 119.738 120.400 -0.094 0.000 2.288 60 K HA -0.090 4.233 4.320 0.004 0.000 0.201 60 K C 2.066 178.581 176.600 -0.142 0.000 1.048 60 K CA 1.164 57.395 56.287 -0.092 0.000 0.956 60 K CB -0.095 32.380 32.500 -0.042 0.000 0.746 60 K HN 0.629 nan 8.250 nan 0.000 0.461 61 Q N 0.127 119.798 119.800 -0.214 0.000 2.230 61 Q HA -0.096 4.247 4.340 0.004 0.000 0.202 61 Q C 1.804 177.618 176.000 -0.309 0.000 0.963 61 Q CA 0.798 56.454 55.803 -0.245 0.000 0.866 61 Q CB 0.262 28.835 28.738 -0.274 0.000 0.931 61 Q HN 0.223 nan 8.270 nan 0.000 0.452 62 Q N -0.184 119.357 119.800 -0.431 0.000 2.212 62 Q HA 0.056 4.398 4.340 0.004 0.000 0.199 62 Q C 0.944 176.806 176.000 -0.230 0.000 0.950 62 Q CA 0.817 56.373 55.803 -0.412 0.000 0.863 62 Q CB 0.643 29.020 28.738 -0.601 0.000 0.944 62 Q HN 0.279 nan 8.270 nan 0.000 0.465 63 S N -0.805 114.787 115.700 -0.179 0.000 2.611 63 S HA 0.397 4.869 4.470 0.004 0.000 0.268 63 S C -0.539 174.011 174.600 -0.084 0.000 1.156 63 S CA -0.891 57.243 58.200 -0.110 0.000 0.817 63 S CB 0.676 63.824 63.200 -0.088 0.000 1.122 63 S HN 0.033 nan 8.310 nan 0.000 0.466 64 N N 0.829 119.493 118.700 -0.059 0.000 2.238 64 N HA 0.228 4.970 4.740 0.004 0.000 0.222 64 N C -1.140 174.351 175.510 -0.031 0.000 1.133 64 N CA -0.012 53.012 53.050 -0.043 0.000 0.854 64 N CB 0.259 38.724 38.487 -0.037 0.000 1.041 64 N HN 0.770 nan 8.380 nan 0.000 0.510 65 D N 0.303 120.684 120.400 -0.031 0.000 2.303 65 D HA 0.181 4.823 4.640 0.004 0.000 0.236 65 D C 1.294 177.586 176.300 -0.014 0.000 1.068 65 D CA -0.582 53.406 54.000 -0.020 0.000 0.830 65 D CB 1.651 42.440 40.800 -0.019 0.000 1.109 65 D HN -0.127 nan 8.370 nan 0.000 0.496 66 R N 3.352 123.848 120.500 -0.007 0.000 2.083 66 R HA -0.201 4.142 4.340 0.004 0.000 0.237 66 R C 1.693 177.996 176.300 0.005 0.000 1.137 66 R CA 1.806 57.906 56.100 -0.000 0.000 0.951 66 R CB -0.245 30.056 30.300 0.003 0.000 0.851 66 R HN 0.560 nan 8.270 nan 0.000 0.434 67 A N 0.456 123.279 122.820 0.005 0.000 1.902 67 A HA -0.243 4.079 4.320 0.004 0.000 0.217 67 A C 2.080 179.671 177.584 0.012 0.000 1.181 67 A CA 1.685 53.728 52.037 0.010 0.000 0.623 67 A CB -0.599 18.406 19.000 0.009 0.000 0.818 67 A HN 0.467 nan 8.150 nan 0.000 0.443 68 Q N -0.265 119.538 119.800 0.005 0.000 2.172 68 Q HA -0.130 4.213 4.340 0.004 0.000 0.200 68 Q C 2.074 178.079 176.000 0.010 0.000 0.964 68 Q CA 1.956 57.762 55.803 0.005 0.000 0.855 68 Q CB -0.401 28.331 28.738 -0.011 0.000 0.918 68 Q HN 0.757 nan 8.270 nan 0.000 0.444 69 Q N -0.434 119.367 119.800 0.002 0.000 2.124 69 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 69 Q C 2.026 178.050 176.000 0.039 0.000 0.977 69 Q CA 1.499 57.309 55.803 0.012 0.000 0.850 69 Q CB -0.106 28.632 28.738 0.001 0.000 0.901 69 Q HN 0.456 nan 8.270 nan 0.000 0.429 70 I N -0.255 120.334 120.570 0.033 0.000 2.179 70 I HA -0.276 3.897 4.170 0.004 0.000 0.242 70 I C 2.169 178.315 176.117 0.049 0.000 1.088 70 I CA 0.911 62.234 61.300 0.039 0.000 1.357 70 I CB -0.254 37.764 38.000 0.030 0.000 1.051 70 I HN 0.041 nan 8.210 nan 0.000 0.409 71 V N 0.596 120.539 119.914 0.048 0.000 2.295 71 V HA -0.292 3.830 4.120 0.004 0.000 0.246 71 V C 2.086 178.232 176.094 0.087 0.000 1.049 71 V CA 2.006 64.339 62.300 0.055 0.000 1.024 71 V CB -0.650 31.201 31.823 0.047 0.000 0.648 71 V HN 0.387 nan 8.190 nan 0.000 0.447 72 D N 0.349 120.821 120.400 0.120 0.000 2.117 72 D HA -0.113 4.530 4.640 0.004 0.000 0.197 72 D C 2.209 178.678 176.300 0.282 0.000 0.987 72 D CA 1.694 55.844 54.000 0.251 0.000 0.829 72 D CB -0.317 40.605 40.800 0.204 0.000 0.961 72 D HN 0.431 nan 8.370 nan 0.000 0.460 73 A N 0.451 123.381 122.820 0.183 0.000 1.898 73 A HA -0.143 4.180 4.320 0.004 0.000 0.216 73 A C 2.347 179.974 177.584 0.072 0.000 1.181 73 A CA 2.479 54.603 52.037 0.146 0.000 0.620 73 A CB -0.976 18.086 19.000 0.103 0.000 0.819 73 A HN 0.390 nan 8.150 nan 0.000 0.442 74 T N -2.058 112.529 114.554 0.055 0.000 2.777 74 T HA -0.148 4.205 4.350 0.004 0.000 0.266 74 T C 1.384 176.080 174.700 -0.006 0.000 1.040 74 T CA 1.529 63.643 62.100 0.024 0.000 1.141 74 T CB -0.492 68.391 68.868 0.025 0.000 0.868 74 T HN 0.331 nan 8.240 nan 0.000 0.444 75 D N 1.382 121.782 120.400 -0.001 0.000 2.097 75 D HA -0.032 4.611 4.640 0.004 0.000 0.195 75 D C 2.131 178.338 176.300 -0.154 0.000 0.989 75 D CA 1.203 55.170 54.000 -0.054 0.000 0.827 75 D CB -0.323 40.466 40.800 -0.017 0.000 0.966 75 D HN 0.353 nan 8.370 nan 0.000 0.456 76 K N 0.558 120.850 120.400 -0.180 0.000 2.148 76 K HA -0.077 4.246 4.320 0.004 0.000 0.204 76 K C 1.891 178.338 176.600 -0.256 0.000 1.050 76 K CA 0.392 56.454 56.287 -0.376 0.000 0.942 76 K CB -0.487 31.729 32.500 -0.473 0.000 0.724 76 K HN 0.049 nan 8.250 nan 0.000 0.446 77 L N 0.301 121.449 121.223 -0.125 0.000 2.017 77 L HA 0.012 4.354 4.340 0.004 0.000 0.208 77 L C 2.050 178.868 176.870 -0.087 0.000 1.073 77 L CA 2.176 56.968 54.840 -0.080 0.000 0.745 77 L CB -1.097 40.951 42.059 -0.017 0.000 0.894 77 L HN 0.193 nan 8.230 nan 0.000 0.432 78 A N -1.082 121.684 122.820 -0.089 0.000 1.908 78 A HA -0.156 4.166 4.320 0.004 0.000 0.218 78 A C 2.258 179.769 177.584 -0.122 0.000 1.181 78 A CA 2.111 54.104 52.037 -0.074 0.000 0.627 78 A CB -1.118 17.844 19.000 -0.063 0.000 0.818 78 A HN 0.324 nan 8.150 nan 0.000 0.445 79 V N 0.784 120.536 119.914 -0.270 0.000 2.358 79 V HA -0.225 3.897 4.120 0.004 0.000 0.246 79 V C 2.261 178.150 176.094 -0.341 0.000 1.047 79 V CA 2.032 64.026 62.300 -0.509 0.000 1.035 79 V CB -1.000 30.342 31.823 -0.802 0.000 0.658 79 V HN 0.532 nan 8.190 nan 0.000 0.452 80 N N 0.311 118.851 118.700 -0.267 0.000 2.104 80 N HA -0.102 4.641 4.740 0.004 0.000 0.190 80 N C 1.720 177.152 175.510 -0.130 0.000 1.024 80 N CA 1.525 54.458 53.050 -0.195 0.000 0.853 80 N CB -0.354 38.027 38.487 -0.177 0.000 1.008 80 N HN 0.440 nan 8.380 nan 0.000 0.424 81 I N 0.332 120.851 120.570 -0.085 0.000 2.226 81 I HA -0.158 4.014 4.170 0.004 0.000 0.245 81 I C 2.377 178.502 176.117 0.013 0.000 1.100 81 I CA 1.253 62.536 61.300 -0.029 0.000 1.374 81 I CB -0.593 37.451 38.000 0.073 0.000 1.057 81 I HN 0.148 nan 8.210 nan 0.000 0.413 82 G N 0.950 109.784 108.800 0.055 0.000 2.440 82 G HA2 -0.205 3.758 3.960 0.004 0.000 0.218 82 G HA3 -0.205 3.758 3.960 0.004 0.000 0.218 82 G C 1.712 176.698 174.900 0.144 0.000 1.154 82 G CA 0.543 45.734 45.100 0.152 0.000 0.767 82 G HN 0.268 nan 8.290 nan 0.000 0.552 83 L N 0.180 121.466 121.223 0.107 0.000 2.046 83 L HA -0.072 4.271 4.340 0.004 0.000 0.208 83 L C 2.957 179.828 176.870 0.001 0.000 1.077 83 L CA 1.045 55.922 54.840 0.062 0.000 0.747 83 L CB -0.305 41.744 42.059 -0.016 0.000 0.896 83 L HN 0.141 nan 8.230 nan 0.000 0.432 84 E N 0.269 120.445 120.200 -0.041 0.000 2.077 84 E HA -0.181 4.172 4.350 0.004 0.000 0.193 84 E C 2.264 178.851 176.600 -0.021 0.000 0.989 84 E CA 1.284 57.645 56.400 -0.063 0.000 0.800 84 E CB -0.205 29.406 29.700 -0.149 0.000 0.746 84 E HN 0.539 nan 8.360 nan 0.000 0.452 85 I N 0.777 121.351 120.570 0.007 0.000 2.315 85 I HA -0.225 3.948 4.170 0.004 0.000 0.248 85 I C 2.328 178.454 176.117 0.015 0.000 1.117 85 I CA 0.650 61.965 61.300 0.026 0.000 1.404 85 I CB -0.188 37.840 38.000 0.045 0.000 1.071 85 I HN 0.020 nan 8.210 nan 0.000 0.419 86 L N 0.517 121.747 121.223 0.012 0.000 2.353 86 L HA -0.173 4.169 4.340 0.004 0.000 0.220 86 L C 2.181 179.047 176.870 -0.006 0.000 1.133 86 L CA 1.147 55.985 54.840 -0.004 0.000 0.798 86 L CB -0.421 41.634 42.059 -0.007 0.000 0.922 86 L HN 0.207 nan 8.230 nan 0.000 0.445 87 K N -0.175 120.222 120.400 -0.005 0.000 2.366 87 K HA 0.002 4.325 4.320 0.004 0.000 0.198 87 K C 1.425 178.022 176.600 -0.004 0.000 1.044 87 K CA 0.728 57.010 56.287 -0.008 0.000 0.973 87 K CB 0.229 32.721 32.500 -0.014 0.000 0.767 87 K HN 0.324 nan 8.250 nan 0.000 0.475 88 L N 0.171 121.395 121.223 0.002 0.000 2.966 88 L HA 0.162 4.505 4.340 0.004 0.000 0.262 88 L C -0.137 176.741 176.870 0.013 0.000 1.165 88 L CA -0.442 54.404 54.840 0.008 0.000 0.978 88 L CB 1.256 43.325 42.059 0.016 0.000 1.337 88 L HN -0.114 nan 8.230 nan 0.000 0.563 89 V N -4.153 115.767 119.914 0.009 0.000 2.876 89 V HA 0.538 4.661 4.120 0.004 0.000 0.312 89 V C -2.237 173.858 176.094 0.000 0.000 1.085 89 V CA -1.302 61.004 62.300 0.011 0.000 0.945 89 V CB 1.923 33.756 31.823 0.015 0.000 1.017 89 V HN -0.139 nan 8.190 nan 0.000 0.428 90 P HA 0.243 nan 4.420 nan 0.000 0.240 90 P C 0.712 178.007 177.300 -0.009 0.000 1.190 90 P CA 1.014 64.112 63.100 -0.004 0.000 0.781 90 P CB 0.622 32.323 31.700 0.002 0.000 0.931 91 G N 0.282 109.077 108.800 -0.007 0.000 3.271 91 G HA2 0.305 4.267 3.960 0.004 0.000 0.174 91 G HA3 0.305 4.267 3.960 0.004 0.000 0.174 91 G C -0.093 174.785 174.900 -0.037 0.000 1.385 91 G CA -0.423 44.670 45.100 -0.011 0.000 0.979 91 G HN -0.097 nan 8.290 nan 0.000 0.610 92 R N -0.535 119.945 120.500 -0.034 0.000 2.500 92 R HA 0.459 4.801 4.340 0.004 0.000 0.275 92 R C -1.008 175.254 176.300 -0.063 0.000 1.051 92 R CA -0.580 55.477 56.100 -0.071 0.000 1.088 92 R CB 1.613 31.882 30.300 -0.052 0.000 1.063 92 R HN 0.325 nan 8.270 nan 0.000 0.511 93 I N 0.075 120.579 120.570 -0.110 0.000 2.412 93 I HA 0.198 4.370 4.170 0.004 0.000 0.296 93 I C -0.543 175.522 176.117 -0.087 0.000 0.987 93 I CA 0.040 61.292 61.300 -0.081 0.000 1.180 93 I CB 1.771 39.720 38.000 -0.084 0.000 1.340 93 I HN 0.392 nan 8.210 nan 0.000 0.455 94 S N 4.554 120.235 115.700 -0.031 0.000 2.442 94 S HA 0.633 5.106 4.470 0.004 0.000 0.297 94 S C -0.535 174.065 174.600 -0.000 0.000 1.131 94 S CA -0.458 57.730 58.200 -0.021 0.000 1.092 94 S CB 0.942 64.143 63.200 0.001 0.000 0.998 94 S HN 0.687 nan 8.310 nan 0.000 0.478 95 T N 2.677 117.237 114.554 0.011 0.000 2.840 95 T HA 0.325 4.677 4.350 0.004 0.000 0.287 95 T C -0.541 174.158 174.700 -0.002 0.000 0.991 95 T CA -0.615 61.507 62.100 0.036 0.000 0.964 95 T CB 1.428 70.387 68.868 0.150 0.000 0.954 95 T HN 0.631 nan 8.240 nan 0.000 0.438 96 E N 2.769 122.938 120.200 -0.052 0.000 2.249 96 E HA 0.474 4.827 4.350 0.004 0.000 0.280 96 E C 0.429 176.987 176.600 -0.070 0.000 1.016 96 E CA -0.873 55.476 56.400 -0.084 0.000 0.830 96 E CB 0.899 30.486 29.700 -0.188 0.000 1.081 96 E HN 0.539 nan 8.360 nan 0.000 0.395 97 V N 1.898 121.783 119.914 -0.048 0.000 3.096 97 V HA 0.078 4.201 4.120 0.004 0.000 0.306 97 V C 0.441 176.513 176.094 -0.036 0.000 1.088 97 V CA -0.779 61.501 62.300 -0.033 0.000 1.129 97 V CB 1.067 32.877 31.823 -0.022 0.000 1.014 97 V HN 0.795 nan 8.190 nan 0.000 0.486 98 D N 2.609 122.999 120.400 -0.016 0.000 2.570 98 D HA 0.062 4.705 4.640 0.004 0.000 0.243 98 D C 1.092 177.403 176.300 0.018 0.000 1.171 98 D CA 0.923 54.925 54.000 0.004 0.000 0.879 98 D CB 1.236 42.045 40.800 0.015 0.000 1.143 98 D HN 0.952 nan 8.370 nan 0.000 0.511 99 A N 5.279 128.127 122.820 0.046 0.000 2.121 99 A HA -0.146 4.176 4.320 0.004 0.000 0.218 99 A C 2.064 179.688 177.584 0.066 0.000 1.154 99 A CA 0.800 52.883 52.037 0.077 0.000 0.679 99 A CB -0.134 18.981 19.000 0.191 0.000 0.795 99 A HN 0.689 nan 8.150 nan 0.000 0.458 100 R N -0.463 120.080 120.500 0.072 0.000 2.285 100 R HA 0.047 4.389 4.340 0.004 0.000 0.213 100 R C 0.889 177.236 176.300 0.078 0.000 1.068 100 R CA 0.770 56.921 56.100 0.084 0.000 1.004 100 R CB -0.305 30.040 30.300 0.074 0.000 0.873 100 R HN 0.505 nan 8.270 nan 0.000 0.467 101 L N -0.117 121.131 121.223 0.043 0.000 2.592 101 L HA 0.110 4.453 4.340 0.004 0.000 0.227 101 L C 1.415 178.279 176.870 -0.009 0.000 1.127 101 L CA 0.063 54.921 54.840 0.030 0.000 0.884 101 L CB 0.205 42.272 42.059 0.014 0.000 1.065 101 L HN 0.051 nan 8.230 nan 0.000 0.457 102 S N -0.411 115.243 115.700 -0.077 0.000 2.442 102 S HA -0.116 4.357 4.470 0.004 0.000 0.236 102 S C 0.979 175.335 174.600 -0.407 0.000 1.007 102 S CA 1.181 59.215 58.200 -0.277 0.000 0.965 102 S CB -0.194 62.740 63.200 -0.443 0.000 0.773 102 S HN 0.462 nan 8.310 nan 0.000 0.504 103 Y N 0.610 120.935 120.300 0.042 0.000 2.658 103 Y HA 0.409 4.962 4.550 0.004 0.000 0.276 103 Y C 0.147 176.072 175.900 0.041 0.000 1.167 103 Y CA -0.871 57.258 58.100 0.048 0.000 1.230 103 Y CB 0.402 38.894 38.460 0.053 0.000 1.144 103 Y HN 0.023 nan 8.280 nan 0.000 0.529 104 D N -0.479 119.984 120.400 0.106 0.000 2.389 104 D HA 0.166 4.808 4.640 0.004 0.000 0.256 104 D C 0.722 177.038 176.300 0.028 0.000 1.239 104 D CA 0.012 54.057 54.000 0.075 0.000 0.925 104 D CB 1.371 42.214 40.800 0.071 0.000 1.145 104 D HN 0.049 nan 8.370 nan 0.000 0.542 105 T N 2.091 116.657 114.554 0.020 0.000 2.652 105 T HA -0.190 4.162 4.350 0.004 0.000 0.267 105 T C 1.552 176.243 174.700 -0.014 0.000 1.039 105 T CA 1.402 63.492 62.100 -0.017 0.000 1.153 105 T CB 0.060 68.912 68.868 -0.027 0.000 0.863 105 T HN 0.551 nan 8.240 nan 0.000 0.428 106 E N 0.778 120.979 120.200 0.002 0.000 2.058 106 E HA -0.154 4.199 4.350 0.004 0.000 0.194 106 E C 2.362 178.964 176.600 0.003 0.000 0.997 106 E CA 1.139 57.540 56.400 0.002 0.000 0.801 106 E CB -0.226 29.480 29.700 0.011 0.000 0.746 106 E HN 0.473 nan 8.360 nan 0.000 0.450 107 A N 0.197 123.024 122.820 0.011 0.000 1.969 107 A HA -0.103 4.219 4.320 0.004 0.000 0.218 107 A C 2.327 179.913 177.584 0.004 0.000 1.169 107 A CA 1.534 53.578 52.037 0.012 0.000 0.635 107 A CB -0.355 18.659 19.000 0.022 0.000 0.810 107 A HN 0.254 nan 8.150 nan 0.000 0.445 108 S N -0.151 115.546 115.700 -0.005 0.000 2.368 108 S HA -0.075 4.397 4.470 0.004 0.000 0.224 108 S C 1.788 176.376 174.600 -0.020 0.000 1.029 108 S CA 1.317 59.506 58.200 -0.018 0.000 0.988 108 S CB -0.442 62.737 63.200 -0.036 0.000 0.838 108 S HN 0.555 nan 8.310 nan 0.000 0.462 109 I N 1.713 122.269 120.570 -0.022 0.000 2.163 109 I HA -0.239 3.933 4.170 0.004 0.000 0.243 109 I C 2.686 178.797 176.117 -0.010 0.000 1.085 109 I CA 1.185 62.472 61.300 -0.022 0.000 1.347 109 I CB -0.476 37.509 38.000 -0.024 0.000 1.044 109 I HN 0.267 nan 8.210 nan 0.000 0.408 110 A N 0.607 123.425 122.820 -0.003 0.000 1.902 110 A HA -0.262 4.060 4.320 0.004 0.000 0.217 110 A C 2.273 179.862 177.584 0.008 0.000 1.181 110 A CA 2.030 54.070 52.037 0.005 0.000 0.623 110 A CB -0.435 18.570 19.000 0.009 0.000 0.818 110 A HN 0.261 nan 8.150 nan 0.000 0.443 111 K N 0.186 120.590 120.400 0.006 0.000 2.057 111 K HA 0.086 4.409 4.320 0.004 0.000 0.206 111 K C 1.991 178.595 176.600 0.006 0.000 1.050 111 K CA 1.536 57.828 56.287 0.008 0.000 0.935 111 K CB -0.593 31.910 32.500 0.005 0.000 0.715 111 K HN 0.299 nan 8.250 nan 0.000 0.439 112 A N 1.073 123.893 122.820 0.000 0.000 1.883 112 A HA -0.205 4.118 4.320 0.004 0.000 0.217 112 A C 1.965 179.556 177.584 0.011 0.000 1.186 112 A CA 1.997 54.035 52.037 0.002 0.000 0.624 112 A CB -0.498 18.496 19.000 -0.011 0.000 0.822 112 A HN 0.381 nan 8.150 nan 0.000 0.444 113 K N -1.089 119.315 120.400 0.007 0.000 2.147 113 K HA -0.152 4.170 4.320 0.004 0.000 0.205 113 K C 2.307 178.920 176.600 0.022 0.000 1.049 113 K CA 1.412 57.706 56.287 0.012 0.000 0.936 113 K CB -0.113 32.392 32.500 0.008 0.000 0.722 113 K HN 0.344 nan 8.250 nan 0.000 0.446 114 R N 1.619 122.132 120.500 0.023 0.000 2.066 114 R HA -0.041 4.302 4.340 0.004 0.000 0.232 114 R C 1.931 178.240 176.300 0.016 0.000 1.131 114 R CA 1.322 57.440 56.100 0.030 0.000 0.955 114 R CB -0.623 29.698 30.300 0.035 0.000 0.851 114 R HN 0.112 nan 8.270 nan 0.000 0.432 115 L N 0.020 121.250 121.223 0.011 0.000 2.046 115 L HA -0.156 4.187 4.340 0.004 0.000 0.208 115 L C 2.257 179.174 176.870 0.078 0.000 1.077 115 L CA 0.862 55.702 54.840 -0.000 0.000 0.747 115 L CB -0.498 41.583 42.059 0.037 0.000 0.896 115 L HN 0.199 nan 8.230 nan 0.000 0.432 116 I N 0.407 121.036 120.570 0.099 0.000 2.226 116 I HA -0.311 3.862 4.170 0.004 0.000 0.245 116 I C 2.598 178.767 176.117 0.086 0.000 1.100 116 I CA 1.557 62.927 61.300 0.116 0.000 1.374 116 I CB -0.840 37.187 38.000 0.046 0.000 1.057 116 I HN 0.356 nan 8.210 nan 0.000 0.413 117 K N 0.791 121.219 120.400 0.047 0.000 2.057 117 K HA -0.206 4.117 4.320 0.004 0.000 0.207 117 K C 2.145 178.755 176.600 0.017 0.000 1.049 117 K CA 1.306 57.616 56.287 0.038 0.000 0.931 117 K CB -0.009 32.518 32.500 0.045 0.000 0.714 117 K HN 0.058 nan 8.250 nan 0.000 0.440 118 L N 0.396 121.593 121.223 -0.044 0.000 2.046 118 L HA -0.173 4.169 4.340 0.004 0.000 0.208 118 L C 2.214 178.977 176.870 -0.178 0.000 1.077 118 L CA 1.675 56.407 54.840 -0.179 0.000 0.747 118 L CB -1.009 40.828 42.059 -0.369 0.000 0.896 118 L HN 0.212 nan 8.230 nan 0.000 0.432 119 Y N 0.094 120.335 120.300 -0.098 0.000 2.163 119 Y HA -0.199 4.353 4.550 0.004 0.000 0.288 119 Y C 2.547 178.408 175.900 -0.065 0.000 1.136 119 Y CA 1.363 59.410 58.100 -0.088 0.000 1.147 119 Y CB -0.586 37.827 38.460 -0.079 0.000 0.987 119 Y HN 0.278 nan 8.280 nan 0.000 0.509 120 N N 0.171 118.940 118.700 0.116 0.000 2.104 120 N HA -0.165 4.578 4.740 0.004 0.000 0.190 120 N C 1.272 176.802 175.510 0.034 0.000 1.024 120 N CA 1.657 54.740 53.050 0.055 0.000 0.853 120 N CB -0.550 37.960 38.487 0.038 0.000 1.008 120 N HN 0.339 nan 8.380 nan 0.000 0.424 121 D N 0.300 120.715 120.400 0.025 0.000 2.264 121 D HA -0.009 4.634 4.640 0.004 0.000 0.208 121 D C 1.213 177.517 176.300 0.007 0.000 0.966 121 D CA 0.601 54.614 54.000 0.023 0.000 0.864 121 D CB -0.162 40.664 40.800 0.042 0.000 0.933 121 D HN 0.258 nan 8.370 nan 0.000 0.499 122 A N -0.476 122.336 122.820 -0.013 0.000 2.278 122 A HA 0.455 4.778 4.320 0.004 0.000 0.212 122 A C 1.628 179.216 177.584 0.006 0.000 1.213 122 A CA 0.809 52.833 52.037 -0.023 0.000 0.840 122 A CB -0.159 18.801 19.000 -0.067 0.000 0.866 122 A HN 0.209 nan 8.150 nan 0.000 0.489 123 G N -0.875 107.935 108.800 0.017 0.000 2.131 123 G HA2 -0.154 3.809 3.960 0.004 0.000 0.223 123 G HA3 -0.154 3.809 3.960 0.004 0.000 0.223 123 G C -0.190 174.719 174.900 0.014 0.000 0.990 123 G CA 0.118 45.226 45.100 0.013 0.000 0.671 123 G HN 0.316 nan 8.290 nan 0.000 0.521 124 I N 2.080 122.670 120.570 0.032 0.000 2.378 124 I HA 0.477 4.649 4.170 0.004 0.000 0.291 124 I C 1.048 177.154 176.117 -0.017 0.000 0.992 124 I CA -0.862 60.443 61.300 0.008 0.000 1.154 124 I CB 1.213 39.234 38.000 0.035 0.000 1.315 124 I HN 0.348 nan 8.210 nan 0.000 0.448 125 S N 4.612 120.284 115.700 -0.047 0.000 2.652 125 S HA 0.291 4.764 4.470 0.004 0.000 0.270 125 S C 0.850 175.390 174.600 -0.100 0.000 1.243 125 S CA -0.598 57.568 58.200 -0.057 0.000 0.999 125 S CB 1.020 64.190 63.200 -0.050 0.000 0.973 125 S HN 0.528 nan 8.310 nan 0.000 0.544 126 N N 1.741 120.385 118.700 -0.095 0.000 2.364 126 N HA -0.102 4.641 4.740 0.004 0.000 0.183 126 N C 1.037 176.441 175.510 -0.177 0.000 1.022 126 N CA 1.345 54.316 53.050 -0.130 0.000 0.883 126 N CB -0.581 37.845 38.487 -0.102 0.000 0.965 126 N HN 0.879 nan 8.380 nan 0.000 0.438 127 D N -0.085 120.223 120.400 -0.153 0.000 2.378 127 D HA -0.104 4.538 4.640 0.004 0.000 0.227 127 D C 0.995 177.183 176.300 -0.187 0.000 1.012 127 D CA 0.646 54.541 54.000 -0.175 0.000 0.905 127 D CB -0.147 40.582 40.800 -0.119 0.000 0.895 127 D HN 0.221 nan 8.370 nan 0.000 0.532 128 R N -0.289 120.097 120.500 -0.190 0.000 2.397 128 R HA 0.365 4.707 4.340 0.004 0.000 0.241 128 R C 0.147 176.289 176.300 -0.263 0.000 0.914 128 R CA -0.111 55.872 56.100 -0.195 0.000 1.071 128 R CB 0.907 31.105 30.300 -0.169 0.000 1.116 128 R HN 0.238 nan 8.270 nan 0.000 0.524 129 I N 1.489 121.876 120.570 -0.305 0.000 2.509 129 I HA 0.339 4.512 4.170 0.004 0.000 0.293 129 I C -0.599 175.362 176.117 -0.261 0.000 1.020 129 I CA -0.851 60.236 61.300 -0.354 0.000 1.088 129 I CB 2.249 39.981 38.000 -0.447 0.000 1.267 129 I HN -0.216 nan 8.210 nan 0.000 0.430 130 L N 6.052 127.161 121.223 -0.191 0.000 2.333 130 L HA 0.518 4.860 4.340 0.004 0.000 0.280 130 L C -0.618 176.209 176.870 -0.072 0.000 1.004 130 L CA -0.854 53.916 54.840 -0.116 0.000 0.820 130 L CB 1.796 43.829 42.059 -0.044 0.000 1.247 130 L HN 0.366 nan 8.230 nan 0.000 0.416 131 I N 3.213 123.751 120.570 -0.052 0.000 2.371 131 I HA 0.195 4.368 4.170 0.004 0.000 0.290 131 I C 0.271 176.379 176.117 -0.015 0.000 1.028 131 I CA -0.181 61.105 61.300 -0.022 0.000 1.345 131 I CB 1.223 39.213 38.000 -0.016 0.000 1.407 131 I HN 0.589 nan 8.210 nan 0.000 0.501 132 K N 6.546 126.937 120.400 -0.014 0.000 2.183 132 K HA 0.663 4.985 4.320 0.004 0.000 0.274 132 K C -1.473 175.114 176.600 -0.021 0.000 1.009 132 K CA -0.427 55.854 56.287 -0.011 0.000 0.888 132 K CB 0.930 33.423 32.500 -0.012 0.000 1.078 132 K HN 0.399 nan 8.250 nan 0.000 0.459 133 L N 3.099 124.312 121.223 -0.017 0.000 2.401 133 L HA 0.512 4.855 4.340 0.004 0.000 0.266 133 L C -0.504 176.351 176.870 -0.024 0.000 0.991 133 L CA -0.761 54.060 54.840 -0.031 0.000 0.818 133 L CB 1.929 43.956 42.059 -0.053 0.000 1.321 133 L HN 0.744 nan 8.230 nan 0.000 0.413 134 A N 0.966 123.769 122.820 -0.028 0.000 2.511 134 A HA 0.350 4.672 4.320 0.004 0.000 0.242 134 A C 0.663 178.205 177.584 -0.071 0.000 1.069 134 A CA -0.064 51.953 52.037 -0.034 0.000 0.763 134 A CB 0.041 19.010 19.000 -0.051 0.000 1.001 134 A HN 0.714 nan 8.150 nan 0.000 0.498 135 S N 1.921 117.590 115.700 -0.053 0.000 3.122 135 S HA 0.138 4.611 4.470 0.004 0.000 0.249 135 S C 0.952 175.548 174.600 -0.007 0.000 1.334 135 S CA 0.346 58.520 58.200 -0.044 0.000 1.251 135 S CB -1.190 61.996 63.200 -0.024 0.000 1.034 135 S HN 0.988 nan 8.310 nan 0.000 0.478 136 T N -1.580 112.943 114.554 -0.050 0.000 2.788 136 T HA 0.091 4.444 4.350 0.004 0.000 0.287 136 T C 1.057 175.760 174.700 0.004 0.000 1.007 136 T CA -0.794 61.319 62.100 0.021 0.000 1.005 136 T CB 0.598 69.416 68.868 -0.083 0.000 1.012 136 T HN 0.561 nan 8.240 nan 0.000 0.530 137 W N 1.050 122.258 121.300 -0.155 0.000 2.321 137 W HA -0.237 4.426 4.660 0.004 0.000 0.306 137 W C 1.789 178.177 176.519 -0.219 0.000 1.217 137 W CA 1.768 58.870 57.345 -0.405 0.000 1.257 137 W CB -0.295 28.962 29.460 -0.339 0.000 1.145 137 W HN 0.740 nan 8.180 nan 0.000 0.509 138 Q N -0.239 119.565 119.800 0.006 0.000 2.124 138 Q HA -0.066 4.277 4.340 0.004 0.000 0.202 138 Q C 2.544 178.445 176.000 -0.165 0.000 0.977 138 Q CA 2.188 57.952 55.803 -0.064 0.000 0.850 138 Q CB -1.268 27.506 28.738 0.060 0.000 0.901 138 Q HN 0.344 nan 8.270 nan 0.000 0.429 139 G N 0.150 108.852 108.800 -0.163 0.000 2.408 139 G HA2 -0.183 3.780 3.960 0.004 0.000 0.217 139 G HA3 -0.183 3.780 3.960 0.004 0.000 0.217 139 G C 1.394 176.167 174.900 -0.212 0.000 1.150 139 G CA 0.597 45.599 45.100 -0.163 0.000 0.776 139 G HN 0.308 nan 8.290 nan 0.000 0.542 140 I N 0.142 120.529 120.570 -0.306 0.000 2.252 140 I HA -0.118 4.055 4.170 0.004 0.000 0.245 140 I C 2.945 178.800 176.117 -0.436 0.000 1.102 140 I CA 0.686 61.758 61.300 -0.379 0.000 1.385 140 I CB -0.130 37.563 38.000 -0.511 0.000 1.064 140 I HN 0.006 nan 8.210 nan 0.000 0.414 141 R N 0.982 121.150 120.500 -0.553 0.000 2.096 141 R HA -0.074 4.269 4.340 0.004 0.000 0.235 141 R C 2.374 178.521 176.300 -0.254 0.000 1.127 141 R CA 1.488 57.315 56.100 -0.454 0.000 0.968 141 R CB -0.863 29.152 30.300 -0.475 0.000 0.861 141 R HN 0.374 nan 8.270 nan 0.000 0.440 142 A N 1.461 124.160 122.820 -0.203 0.000 1.865 142 A HA -0.118 4.204 4.320 0.004 0.000 0.217 142 A C 2.434 179.948 177.584 -0.117 0.000 1.191 142 A CA 2.024 53.984 52.037 -0.129 0.000 0.623 142 A CB -0.695 18.244 19.000 -0.102 0.000 0.826 142 A HN 0.352 nan 8.150 nan 0.000 0.444 143 A N -0.522 122.219 122.820 -0.132 0.000 1.933 143 A HA -0.199 4.124 4.320 0.004 0.000 0.218 143 A C 2.019 179.541 177.584 -0.103 0.000 1.175 143 A CA 1.909 53.885 52.037 -0.103 0.000 0.628 143 A CB -0.575 18.364 19.000 -0.102 0.000 0.814 143 A HN 0.704 nan 8.150 nan 0.000 0.444 144 E N -0.556 119.557 120.200 -0.145 0.000 2.085 144 E HA -0.294 4.058 4.350 0.004 0.000 0.194 144 E C 2.204 178.750 176.600 -0.090 0.000 0.994 144 E CA 1.538 57.861 56.400 -0.128 0.000 0.801 144 E CB -0.165 29.431 29.700 -0.173 0.000 0.743 144 E HN 0.791 nan 8.360 nan 0.000 0.453 145 Q N 0.177 119.922 119.800 -0.090 0.000 2.083 145 Q HA -0.144 4.199 4.340 0.004 0.000 0.198 145 Q C 2.363 178.334 176.000 -0.049 0.000 0.969 145 Q CA 1.113 56.878 55.803 -0.063 0.000 0.838 145 Q CB -0.034 28.669 28.738 -0.060 0.000 0.900 145 Q HN 0.356 nan 8.270 nan 0.000 0.436 146 L N 0.874 122.066 121.223 -0.051 0.000 2.042 146 L HA -0.220 4.123 4.340 0.004 0.000 0.210 146 L C 2.542 179.392 176.870 -0.034 0.000 1.076 146 L CA 1.205 56.021 54.840 -0.040 0.000 0.749 146 L CB -0.467 41.568 42.059 -0.041 0.000 0.893 146 L HN 0.259 nan 8.230 nan 0.000 0.432 147 E N 0.469 120.651 120.200 -0.032 0.000 2.077 147 E HA -0.227 4.126 4.350 0.004 0.000 0.193 147 E C 2.148 178.739 176.600 -0.016 0.000 0.989 147 E CA 1.222 57.613 56.400 -0.015 0.000 0.800 147 E CB -0.150 29.548 29.700 -0.002 0.000 0.746 147 E HN 0.501 nan 8.360 nan 0.000 0.452 148 K N 0.662 121.048 120.400 -0.023 0.000 2.209 148 K HA -0.105 4.218 4.320 0.004 0.000 0.204 148 K C 1.654 178.243 176.600 -0.018 0.000 1.048 148 K CA 0.824 57.099 56.287 -0.020 0.000 0.940 148 K CB 0.020 32.505 32.500 -0.024 0.000 0.729 148 K HN 0.155 nan 8.250 nan 0.000 0.451 149 E N -0.385 119.803 120.200 -0.021 0.000 2.465 149 E HA 0.043 4.395 4.350 0.004 0.000 0.191 149 E C 0.460 177.047 176.600 -0.022 0.000 1.053 149 E CA 0.194 56.582 56.400 -0.020 0.000 0.869 149 E CB 0.593 30.281 29.700 -0.020 0.000 0.977 149 E HN 0.456 nan 8.360 nan 0.000 0.483 150 G N 1.813 110.598 108.800 -0.025 0.000 2.132 150 G HA2 -0.264 3.699 3.960 0.004 0.000 0.234 150 G HA3 -0.264 3.699 3.960 0.004 0.000 0.234 150 G C 0.101 174.970 174.900 -0.051 0.000 0.989 150 G CA -0.245 44.835 45.100 -0.034 0.000 0.676 150 G HN 0.236 nan 8.290 nan 0.000 0.522 151 I N 1.460 122.001 120.570 -0.049 0.000 2.355 151 I HA 0.271 4.443 4.170 0.004 0.000 0.288 151 I C -0.299 175.776 176.117 -0.069 0.000 0.999 151 I CA -0.999 60.263 61.300 -0.063 0.000 1.163 151 I CB 1.065 39.039 38.000 -0.044 0.000 1.316 151 I HN -0.021 nan 8.210 nan 0.000 0.454 152 N N 5.476 124.102 118.700 -0.123 0.000 2.514 152 N HA 0.334 5.076 4.740 0.004 0.000 0.277 152 N C -0.857 174.610 175.510 -0.071 0.000 1.126 152 N CA -0.218 52.753 53.050 -0.132 0.000 0.978 152 N CB 1.575 39.809 38.487 -0.422 0.000 1.106 152 N HN 0.482 nan 8.380 nan 0.000 0.461 153 C N 1.136 120.452 119.300 0.027 0.000 2.667 153 C HA 0.437 4.900 4.460 0.004 0.000 0.323 153 C C 0.348 175.391 174.990 0.089 0.000 1.214 153 C CA -0.896 58.141 59.018 0.030 0.000 1.721 153 C CB 1.396 29.140 27.740 0.006 0.000 2.275 153 C HN 0.674 nan 8.230 nan 0.000 0.491 154 N N 2.093 120.825 118.700 0.053 0.000 2.518 154 N HA 0.353 5.096 4.740 0.004 0.000 0.254 154 N C -1.388 174.143 175.510 0.035 0.000 0.979 154 N CA -0.313 52.776 53.050 0.065 0.000 0.930 154 N CB 0.525 39.047 38.487 0.058 0.000 1.152 154 N HN 0.541 nan 8.380 nan 0.000 0.505 155 L N 2.670 123.910 121.223 0.028 0.000 2.261 155 L HA 0.339 4.682 4.340 0.004 0.000 0.289 155 L C 0.984 177.860 176.870 0.010 0.000 1.059 155 L CA 0.038 54.878 54.840 0.001 0.000 0.816 155 L CB 0.546 42.593 42.059 -0.020 0.000 1.191 155 L HN 0.530 nan 8.230 nan 0.000 0.431 156 T N 3.286 117.848 114.554 0.014 0.000 2.919 156 T HA 0.560 4.913 4.350 0.004 0.000 0.282 156 T C 0.744 175.392 174.700 -0.086 0.000 1.020 156 T CA -0.501 61.624 62.100 0.043 0.000 0.994 156 T CB 0.764 69.718 68.868 0.144 0.000 1.180 156 T HN 0.547 nan 8.240 nan 0.000 0.566 157 L N 0.538 121.585 121.223 -0.294 0.000 3.660 157 L HA -0.133 4.210 4.340 0.004 0.000 0.440 157 L C -0.168 176.339 176.870 -0.606 0.000 1.262 157 L CA 0.013 54.436 54.840 -0.695 0.000 0.837 157 L CB -1.357 40.572 42.059 -0.217 0.000 1.689 157 L HN 0.479 nan 8.230 nan 0.000 0.890 158 L N -0.523 120.311 121.223 -0.648 0.000 2.255 158 L HA 0.324 4.667 4.340 0.004 0.000 0.289 158 L C 0.591 177.118 176.870 -0.571 0.000 1.046 158 L CA -0.197 54.416 54.840 -0.378 0.000 0.816 158 L CB 0.643 42.598 42.059 -0.173 0.000 1.197 158 L HN 0.086 nan 8.230 nan 0.000 0.427 159 F N 0.680 120.613 119.950 -0.027 0.000 2.640 159 F HA 0.153 4.683 4.527 0.004 0.000 0.285 159 F C 1.369 177.151 175.800 -0.029 0.000 1.031 159 F CA -0.189 57.787 58.000 -0.040 0.000 1.240 159 F CB 0.130 39.075 39.000 -0.093 0.000 1.011 159 F HN 0.467 nan 8.300 nan 0.000 0.656 160 S N -0.386 115.424 115.700 0.183 0.000 2.651 160 S HA 0.234 4.707 4.470 0.004 0.000 0.291 160 S C 0.607 175.260 174.600 0.088 0.000 1.141 160 S CA -0.552 57.707 58.200 0.099 0.000 1.027 160 S CB 1.037 64.281 63.200 0.074 0.000 1.043 160 S HN 0.178 nan 8.310 nan 0.000 0.530 161 F N 1.898 121.831 119.950 -0.028 0.000 2.171 161 F HA 0.034 4.563 4.527 0.004 0.000 0.300 161 F C 2.410 178.197 175.800 -0.021 0.000 1.090 161 F CA 1.495 59.467 58.000 -0.048 0.000 1.293 161 F CB -0.933 38.015 39.000 -0.086 0.000 1.013 161 F HN 0.796 nan 8.300 nan 0.000 0.486 162 A N 0.056 122.839 122.820 -0.062 0.000 1.883 162 A HA -0.280 4.043 4.320 0.004 0.000 0.217 162 A C 2.160 179.796 177.584 0.088 0.000 1.186 162 A CA 2.038 54.031 52.037 -0.074 0.000 0.624 162 A CB -0.932 17.920 19.000 -0.246 0.000 0.822 162 A HN 0.586 nan 8.150 nan 0.000 0.444 163 Q N -0.784 119.088 119.800 0.120 0.000 2.061 163 Q HA -0.138 4.205 4.340 0.004 0.000 0.204 163 Q C 2.484 178.506 176.000 0.036 0.000 0.984 163 Q CA 1.477 57.423 55.803 0.238 0.000 0.846 163 Q CB -0.422 28.407 28.738 0.153 0.000 0.902 163 Q HN 0.698 nan 8.270 nan 0.000 0.421 164 A N 1.376 124.123 122.820 -0.122 0.000 1.883 164 A HA -0.250 4.073 4.320 0.004 0.000 0.217 164 A C 2.051 179.534 177.584 -0.169 0.000 1.186 164 A CA 1.727 53.678 52.037 -0.143 0.000 0.624 164 A CB -0.595 18.264 19.000 -0.236 0.000 0.822 164 A HN 0.277 nan 8.150 nan 0.000 0.444 165 R N -0.425 119.762 120.500 -0.522 0.000 2.073 165 R HA -0.083 4.260 4.340 0.004 0.000 0.234 165 R C 2.297 178.476 176.300 -0.202 0.000 1.134 165 R CA 1.535 57.373 56.100 -0.436 0.000 0.952 165 R CB -0.455 29.498 30.300 -0.578 0.000 0.850 165 R HN 0.415 nan 8.270 nan 0.000 0.433 166 A N 0.392 123.175 122.820 -0.060 0.000 1.933 166 A HA -0.174 4.149 4.320 0.004 0.000 0.218 166 A C 2.470 179.947 177.584 -0.178 0.000 1.175 166 A CA 1.577 53.584 52.037 -0.050 0.000 0.628 166 A CB -0.908 18.114 19.000 0.036 0.000 0.814 166 A HN 0.606 nan 8.150 nan 0.000 0.444 167 C N -1.153 118.062 119.300 -0.142 0.000 2.429 167 C HA 0.067 4.530 4.460 0.004 0.000 0.277 167 C C 3.327 178.170 174.990 -0.245 0.000 1.262 167 C CA 0.763 59.692 59.018 -0.148 0.000 1.733 167 C CB -1.304 26.413 27.740 -0.037 0.000 2.010 167 C HN 0.709 nan 8.230 nan 0.000 0.483 168 A N 0.574 123.145 122.820 -0.414 0.000 1.902 168 A HA -0.207 4.116 4.320 0.004 0.000 0.217 168 A C 1.981 179.145 177.584 -0.700 0.000 1.181 168 A CA 1.696 53.196 52.037 -0.896 0.000 0.623 168 A CB -0.585 17.360 19.000 -1.759 0.000 0.818 168 A HN 0.716 nan 8.150 nan 0.000 0.443 169 E N -0.334 119.583 120.200 -0.470 0.000 2.204 169 E HA -0.045 4.308 4.350 0.004 0.000 0.194 169 E C 1.999 178.510 176.600 -0.147 0.000 0.989 169 E CA 0.739 57.014 56.400 -0.207 0.000 0.824 169 E CB -0.220 29.421 29.700 -0.098 0.000 0.756 169 E HN 0.621 nan 8.360 nan 0.000 0.477 170 A N 0.488 123.190 122.820 -0.197 0.000 2.167 170 A HA 0.165 4.488 4.320 0.004 0.000 0.214 170 A C 1.746 179.254 177.584 -0.126 0.000 1.151 170 A CA 0.809 52.741 52.037 -0.176 0.000 0.735 170 A CB -0.413 18.448 19.000 -0.231 0.000 0.802 170 A HN 0.316 nan 8.150 nan 0.000 0.467 171 G N -0.377 108.347 108.800 -0.125 0.000 2.198 171 G HA2 -0.122 3.841 3.960 0.004 0.000 0.257 171 G HA3 -0.122 3.841 3.960 0.004 0.000 0.257 171 G C 0.392 175.262 174.900 -0.050 0.000 1.042 171 G CA 0.568 45.624 45.100 -0.072 0.000 0.791 171 G HN 1.779 nan 8.290 nan 0.000 0.502 172 V N -2.724 117.148 119.914 -0.070 0.000 2.963 172 V HA 0.647 4.770 4.120 0.004 0.000 0.306 172 V C 1.552 177.668 176.094 0.037 0.000 1.077 172 V CA 0.406 62.700 62.300 -0.010 0.000 1.124 172 V CB 1.028 32.834 31.823 -0.028 0.000 0.987 172 V HN 0.457 nan 8.190 nan 0.000 0.487 173 F N 3.180 123.114 119.950 -0.027 0.000 2.146 173 F HA 0.258 4.788 4.527 0.004 0.000 0.298 173 F C 0.640 176.449 175.800 0.015 0.000 1.096 173 F CA 1.748 59.743 58.000 -0.009 0.000 1.275 173 F CB 0.309 39.299 39.000 -0.016 0.000 1.008 173 F HN 0.566 nan 8.300 nan 0.000 0.480 174 L N 0.626 121.901 121.223 0.086 0.000 2.505 174 L HA 0.427 4.770 4.340 0.004 0.000 0.259 174 L C -1.288 175.622 176.870 0.066 0.000 0.952 174 L CA -1.017 53.850 54.840 0.045 0.000 0.840 174 L CB 1.973 44.136 42.059 0.173 0.000 1.358 174 L HN 0.075 nan 8.230 nan 0.000 0.409 175 I N 0.020 120.622 120.570 0.053 0.000 2.603 175 I HA 0.627 4.800 4.170 0.004 0.000 0.300 175 I C -0.602 175.530 176.117 0.025 0.000 1.017 175 I CA -0.457 60.865 61.300 0.037 0.000 1.098 175 I CB 2.225 40.243 38.000 0.029 0.000 1.279 175 I HN 0.469 nan 8.210 nan 0.000 0.437 176 S N 5.413 121.130 115.700 0.029 0.000 2.252 176 S HA 0.380 4.853 4.470 0.004 0.000 0.180 176 S C -2.454 172.172 174.600 0.044 0.000 1.534 176 S CA -1.082 57.141 58.200 0.038 0.000 1.141 176 S CB 0.091 63.343 63.200 0.086 0.000 1.122 176 S HN 0.548 nan 8.310 nan 0.000 0.475 177 P HA 0.136 nan 4.420 nan 0.000 0.271 177 P C -0.867 176.403 177.300 -0.050 0.000 1.216 177 P CA -0.257 62.802 63.100 -0.068 0.000 0.771 177 P CB 0.419 32.065 31.700 -0.090 0.000 0.864 178 Y N 1.538 121.584 120.300 -0.423 0.000 2.304 178 Y HA 0.115 4.668 4.550 0.005 0.000 0.327 178 Y C 1.639 177.386 175.900 -0.255 0.000 1.209 178 Y CA -0.188 57.683 58.100 -0.382 0.000 1.299 178 Y CB 0.847 39.018 38.460 -0.481 0.000 1.249 178 Y HN 0.118 nan 8.280 nan 0.000 0.519 179 V N 0.817 120.586 119.914 -0.242 0.000 3.001 179 V HA 0.095 4.218 4.120 0.004 0.000 0.228 179 V C 1.924 177.964 176.094 -0.089 0.000 1.204 179 V CA 1.200 63.384 62.300 -0.193 0.000 1.247 179 V CB -0.671 30.939 31.823 -0.354 0.000 1.093 179 V HN 0.957 nan 8.190 nan 0.000 0.504 180 G N 0.395 109.092 108.800 -0.172 0.000 2.422 180 G HA2 -0.216 3.746 3.960 0.004 0.000 0.218 180 G HA3 -0.216 3.746 3.960 0.004 0.000 0.218 180 G C 1.621 176.566 174.900 0.076 0.000 1.146 180 G CA 0.720 45.798 45.100 -0.036 0.000 0.769 180 G HN 0.392 nan 8.290 nan 0.000 0.547 181 R N -0.192 120.412 120.500 0.173 0.000 2.189 181 R HA 0.105 4.448 4.340 0.004 0.000 0.223 181 R C 2.460 178.921 176.300 0.268 0.000 1.092 181 R CA 0.621 56.878 56.100 0.262 0.000 0.989 181 R CB -0.284 30.273 30.300 0.428 0.000 0.876 181 R HN 0.415 nan 8.270 nan 0.000 0.457 182 I N 0.563 121.303 120.570 0.284 0.000 2.202 182 I HA -0.262 3.910 4.170 0.004 0.000 0.242 182 I C 2.347 178.630 176.117 0.278 0.000 1.091 182 I CA 0.753 62.223 61.300 0.283 0.000 1.368 182 I CB -0.294 37.839 38.000 0.222 0.000 1.058 182 I HN 0.121 nan 8.210 nan 0.000 0.410 183 L N 1.278 122.560 121.223 0.098 0.000 2.013 183 L HA -0.275 4.068 4.340 0.004 0.000 0.212 183 L C 1.966 178.910 176.870 0.123 0.000 1.073 183 L CA 2.093 56.932 54.840 -0.002 0.000 0.753 183 L CB -0.820 41.198 42.059 -0.068 0.000 0.890 183 L HN 0.182 nan 8.230 nan 0.000 0.432 184 D N -1.194 119.293 120.400 0.144 0.000 2.116 184 D HA -0.285 4.357 4.640 0.004 0.000 0.193 184 D C 1.773 178.171 176.300 0.162 0.000 0.998 184 D CA 1.831 55.910 54.000 0.133 0.000 0.836 184 D CB -0.589 40.282 40.800 0.118 0.000 0.951 184 D HN 0.628 nan 8.370 nan 0.000 0.449 185 W N 0.196 121.518 121.300 0.038 0.000 2.358 185 W HA -0.226 4.437 4.660 0.004 0.000 0.303 185 W C 2.062 178.566 176.519 -0.025 0.000 1.208 185 W CA 1.185 58.513 57.345 -0.029 0.000 1.274 185 W CB -0.457 28.949 29.460 -0.091 0.000 1.138 185 W HN -0.029 nan 8.180 nan 0.000 0.515 186 Y N 0.783 121.261 120.300 0.298 0.000 2.242 186 Y HA -0.166 4.387 4.550 0.004 0.000 0.291 186 Y C 2.436 178.369 175.900 0.055 0.000 1.137 186 Y CA 2.057 60.271 58.100 0.189 0.000 1.181 186 Y CB -0.633 37.941 38.460 0.190 0.000 0.989 186 Y HN -0.123 nan 8.280 nan 0.000 0.527 187 K N -0.445 120.082 120.400 0.211 0.000 2.097 187 K HA -0.153 4.170 4.320 0.004 0.000 0.206 187 K C 2.278 178.867 176.600 -0.019 0.000 1.049 187 K CA 1.193 57.566 56.287 0.143 0.000 0.933 187 K CB -0.319 32.262 32.500 0.134 0.000 0.717 187 K HN 0.271 nan 8.250 nan 0.000 0.442 188 A N 1.327 124.065 122.820 -0.135 0.000 2.014 188 A HA -0.059 4.263 4.320 0.004 0.000 0.218 188 A C 1.467 178.830 177.584 -0.368 0.000 1.163 188 A CA 1.080 52.974 52.037 -0.238 0.000 0.652 188 A CB -0.017 18.818 19.000 -0.276 0.000 0.808 188 A HN 0.238 nan 8.150 nan 0.000 0.449 189 N N -0.578 117.788 118.700 -0.558 0.000 2.177 189 N HA 0.054 4.797 4.740 0.004 0.000 0.218 189 N C 0.033 175.306 175.510 -0.395 0.000 1.182 189 N CA 0.901 53.541 53.050 -0.684 0.000 0.882 189 N CB 0.983 38.548 38.487 -1.536 0.000 1.052 189 N HN 0.628 nan 8.380 nan 0.000 0.519 190 T N -2.989 111.446 114.554 -0.199 0.000 2.838 190 T HA 0.336 4.689 4.350 0.004 0.000 0.292 190 T C -0.122 174.565 174.700 -0.020 0.000 1.113 190 T CA -0.548 61.522 62.100 -0.050 0.000 1.008 190 T CB 2.067 70.993 68.868 0.096 0.000 1.259 190 T HN -0.324 nan 8.240 nan 0.000 0.520 191 D N -0.085 120.312 120.400 -0.005 0.000 2.340 191 D HA 0.147 4.789 4.640 0.004 0.000 0.220 191 D C 0.224 176.513 176.300 -0.020 0.000 1.039 191 D CA 0.425 54.415 54.000 -0.016 0.000 0.866 191 D CB 0.234 41.021 40.800 -0.022 0.000 0.913 191 D HN 0.472 nan 8.370 nan 0.000 0.523 192 K N 1.411 121.809 120.400 -0.003 0.000 2.263 192 K HA 0.148 4.471 4.320 0.004 0.000 0.272 192 K C 0.931 177.511 176.600 -0.033 0.000 1.033 192 K CA -0.353 55.867 56.287 -0.111 0.000 0.884 192 K CB 0.733 33.094 32.500 -0.232 0.000 1.107 192 K HN -0.126 nan 8.250 nan 0.000 0.460 193 K N 2.253 122.623 120.400 -0.050 0.000 2.373 193 K HA 0.170 4.493 4.320 0.004 0.000 0.200 193 K C -0.060 176.606 176.600 0.110 0.000 1.054 193 K CA -0.250 56.098 56.287 0.101 0.000 1.065 193 K CB 0.702 33.237 32.500 0.059 0.000 0.886 193 K HN 0.365 nan 8.250 nan 0.000 0.546 194 E N 0.536 120.679 120.200 -0.094 0.000 2.210 194 E HA 0.309 4.662 4.350 0.004 0.000 0.266 194 E C -1.738 174.712 176.600 -0.250 0.000 0.883 194 E CA -0.958 55.424 56.400 -0.030 0.000 0.761 194 E CB 1.185 30.866 29.700 -0.032 0.000 1.156 194 E HN 0.080 nan 8.360 nan 0.000 0.412 195 Y N 0.764 121.073 120.300 0.015 0.000 2.442 195 Y HA 0.496 5.048 4.550 0.003 0.000 0.344 195 Y C 0.278 176.180 175.900 0.005 0.000 0.976 195 Y CA -0.849 57.255 58.100 0.007 0.000 1.040 195 Y CB 2.011 40.471 38.460 0.000 0.000 1.228 195 Y HN 0.617 nan 8.280 nan 0.000 0.451 196 A N 4.254 127.146 122.820 0.119 0.000 2.483 196 A HA 0.261 4.584 4.320 0.004 0.000 0.238 196 A C -1.715 175.925 177.584 0.094 0.000 1.070 196 A CA -0.984 51.101 52.037 0.080 0.000 0.770 196 A CB -0.033 18.994 19.000 0.045 0.000 1.008 196 A HN 0.654 nan 8.150 nan 0.000 0.497 197 P HA -0.229 nan 4.420 nan 0.000 0.216 197 P C 1.496 178.816 177.300 0.032 0.000 1.154 197 P CA 2.572 65.698 63.100 0.043 0.000 0.865 197 P CB 0.105 31.818 31.700 0.021 0.000 0.789 198 A N -0.509 122.327 122.820 0.027 0.000 2.121 198 A HA -0.160 4.163 4.320 0.004 0.000 0.218 198 A C 1.901 179.500 177.584 0.026 0.000 1.154 198 A CA 1.274 53.321 52.037 0.017 0.000 0.679 198 A CB -0.860 18.146 19.000 0.010 0.000 0.795 198 A HN 0.231 nan 8.150 nan 0.000 0.458 199 E N -0.029 120.206 120.200 0.058 0.000 2.472 199 E HA -0.022 4.331 4.350 0.004 0.000 0.196 199 E C -0.182 176.466 176.600 0.080 0.000 1.033 199 E CA -0.314 56.141 56.400 0.092 0.000 0.886 199 E CB 0.108 29.898 29.700 0.150 0.000 0.944 199 E HN 0.543 nan 8.360 nan 0.000 0.492 200 D N 2.431 122.839 120.400 0.014 0.000 2.472 200 D HA -0.046 4.597 4.640 0.004 0.000 0.248 200 D C -1.402 174.753 176.300 -0.243 0.000 1.174 200 D CA -1.344 52.551 54.000 -0.175 0.000 0.883 200 D CB 1.299 42.048 40.800 -0.084 0.000 1.149 200 D HN -0.042 nan 8.370 nan 0.000 0.488 201 P HA -0.062 nan 4.420 nan 0.000 0.221 201 P C 1.280 178.443 177.300 -0.230 0.000 1.150 201 P CA 0.746 63.571 63.100 -0.458 0.000 0.800 201 P CB 0.158 31.203 31.700 -1.092 0.000 0.787 202 G N 0.509 109.212 108.800 -0.162 0.000 2.402 202 G HA2 -0.171 3.792 3.960 0.004 0.000 0.216 202 G HA3 -0.171 3.792 3.960 0.004 0.000 0.216 202 G C 1.705 176.584 174.900 -0.035 0.000 1.162 202 G CA 0.524 45.590 45.100 -0.057 0.000 0.777 202 G HN 0.142 nan 8.290 nan 0.000 0.539 203 V N 0.626 120.521 119.914 -0.031 0.000 2.343 203 V HA -0.180 3.943 4.120 0.004 0.000 0.247 203 V C 3.047 179.135 176.094 -0.009 0.000 1.051 203 V CA 1.515 63.816 62.300 0.001 0.000 1.036 203 V CB -0.408 31.418 31.823 0.005 0.000 0.654 203 V HN 0.240 nan 8.190 nan 0.000 0.451 204 V N -0.430 119.465 119.914 -0.032 0.000 2.332 204 V HA -0.279 3.843 4.120 0.004 0.000 0.248 204 V C 2.664 178.762 176.094 0.006 0.000 1.055 204 V CA 2.395 64.685 62.300 -0.017 0.000 1.038 204 V CB -0.736 31.062 31.823 -0.041 0.000 0.651 204 V HN 0.624 nan 8.190 nan 0.000 0.450 205 S N -0.317 115.382 115.700 -0.001 0.000 2.353 205 S HA -0.185 4.287 4.470 0.004 0.000 0.222 205 S C 1.981 176.605 174.600 0.039 0.000 1.035 205 S CA 2.081 60.299 58.200 0.030 0.000 1.025 205 S CB -0.250 62.969 63.200 0.031 0.000 0.902 205 S HN 0.328 nan 8.310 nan 0.000 0.440 206 V N 1.436 121.362 119.914 0.020 0.000 2.407 206 V HA -0.102 4.020 4.120 0.004 0.000 0.248 206 V C 2.652 178.783 176.094 0.062 0.000 1.055 206 V CA 2.054 64.368 62.300 0.023 0.000 1.049 206 V CB -0.979 30.854 31.823 0.018 0.000 0.662 206 V HN 0.480 nan 8.190 nan 0.000 0.455 207 S N -0.364 115.367 115.700 0.051 0.000 2.368 207 S HA -0.220 4.252 4.470 0.004 0.000 0.225 207 S C 1.931 176.622 174.600 0.152 0.000 1.030 207 S CA 1.619 59.862 58.200 0.071 0.000 0.999 207 S CB -0.251 62.966 63.200 0.030 0.000 0.844 207 S HN 0.704 nan 8.310 nan 0.000 0.459 208 E N 0.668 120.945 120.200 0.128 0.000 2.106 208 E HA -0.059 4.294 4.350 0.004 0.000 0.192 208 E C 1.977 178.724 176.600 0.245 0.000 0.984 208 E CA 0.906 57.404 56.400 0.163 0.000 0.806 208 E CB -0.236 29.526 29.700 0.103 0.000 0.750 208 E HN 0.465 nan 8.360 nan 0.000 0.458 209 I N 0.294 120.976 120.570 0.187 0.000 2.179 209 I HA -0.293 3.880 4.170 0.004 0.000 0.242 209 I C 2.376 178.530 176.117 0.062 0.000 1.088 209 I CA 1.159 62.525 61.300 0.110 0.000 1.357 209 I CB -0.292 37.647 38.000 -0.102 0.000 1.051 209 I HN 0.140 nan 8.210 nan 0.000 0.409 210 Y N 1.667 121.945 120.300 -0.037 0.000 2.081 210 Y HA -0.414 4.139 4.550 0.005 0.000 0.280 210 Y C 2.778 178.760 175.900 0.137 0.000 1.163 210 Y CA 2.357 60.466 58.100 0.015 0.000 1.135 210 Y CB -0.294 38.183 38.460 0.028 0.000 0.970 210 Y HN 0.157 nan 8.280 nan 0.000 0.498 211 Q N -0.573 119.457 119.800 0.383 0.000 2.061 211 Q HA -0.302 4.041 4.340 0.004 0.000 0.204 211 Q C 2.131 178.279 176.000 0.247 0.000 0.984 211 Q CA 2.356 58.350 55.803 0.319 0.000 0.846 211 Q CB -1.060 27.874 28.738 0.327 0.000 0.902 211 Q HN 0.701 nan 8.270 nan 0.000 0.421 212 Y N -0.659 119.811 120.300 0.283 0.000 2.181 212 Y HA -0.274 4.278 4.550 0.004 0.000 0.288 212 Y C 1.597 177.809 175.900 0.519 0.000 1.146 212 Y CA 1.871 60.241 58.100 0.449 0.000 1.164 212 Y CB -0.321 38.500 38.460 0.601 0.000 0.982 212 Y HN 0.217 nan 8.280 nan 0.000 0.515 213 Y N 0.649 121.082 120.300 0.222 0.000 2.114 213 Y HA -0.219 4.334 4.550 0.005 0.000 0.284 213 Y C 2.331 178.160 175.900 -0.117 0.000 1.143 213 Y CA 1.544 59.721 58.100 0.130 0.000 1.135 213 Y CB -0.673 37.806 38.460 0.032 0.000 0.980 213 Y HN 0.033 nan 8.280 nan 0.000 0.499 214 K N 0.545 120.824 120.400 -0.202 0.000 2.097 214 K HA -0.158 4.165 4.320 0.004 0.000 0.205 214 K C 1.781 177.840 176.600 -0.900 0.000 1.050 214 K CA 1.519 57.477 56.287 -0.547 0.000 0.938 214 K CB -0.662 31.439 32.500 -0.666 0.000 0.718 214 K HN 0.677 nan 8.250 nan 0.000 0.442 215 E N 0.124 119.779 120.200 -0.909 0.000 2.338 215 E HA -0.162 4.191 4.350 0.004 0.000 0.197 215 E C 0.491 176.632 176.600 -0.767 0.000 1.007 215 E CA 1.099 56.972 56.400 -0.878 0.000 0.849 215 E CB -0.185 29.254 29.700 -0.435 0.000 0.774 215 E HN 0.448 nan 8.360 nan 0.000 0.506 216 H N -0.705 118.088 119.070 -0.462 0.000 2.592 216 H HA 0.325 4.883 4.556 0.004 0.000 0.279 216 H C 0.872 175.820 175.328 -0.634 0.000 1.089 216 H CA 0.288 56.021 56.048 -0.526 0.000 1.150 216 H CB 1.418 30.807 29.762 -0.623 0.000 1.575 216 H HN 0.335 nan 8.280 nan 0.000 0.547 217 G N 0.235 108.794 108.800 -0.403 0.000 2.153 217 G HA2 -0.352 3.611 3.960 0.004 0.000 0.252 217 G HA3 -0.352 3.611 3.960 0.004 0.000 0.252 217 G C -0.398 174.311 174.900 -0.318 0.000 0.994 217 G CA -0.130 44.773 45.100 -0.328 0.000 0.698 217 G HN 0.325 nan 8.290 nan 0.000 0.521 218 Y N 0.282 120.464 120.300 -0.196 0.000 2.411 218 Y HA 0.392 4.944 4.550 0.004 0.000 0.333 218 Y C 1.485 177.274 175.900 -0.186 0.000 1.186 218 Y CA -0.084 57.873 58.100 -0.238 0.000 1.381 218 Y CB 0.723 38.917 38.460 -0.444 0.000 1.273 218 Y HN 0.113 nan 8.280 nan 0.000 0.546 219 E N 0.726 120.930 120.200 0.007 0.000 2.548 219 E HA 0.073 4.426 4.350 0.004 0.000 0.206 219 E C -0.167 176.370 176.600 -0.104 0.000 1.005 219 E CA 0.003 56.372 56.400 -0.052 0.000 0.951 219 E CB 0.127 29.791 29.700 -0.060 0.000 1.035 219 E HN 0.613 nan 8.360 nan 0.000 0.470 220 T N 1.713 116.215 114.554 -0.085 0.000 2.871 220 T HA 0.043 4.395 4.350 0.004 0.000 0.296 220 T C 0.605 175.288 174.700 -0.027 0.000 0.998 220 T CA 0.137 62.180 62.100 -0.094 0.000 1.162 220 T CB 0.983 69.831 68.868 -0.033 0.000 0.947 220 T HN -0.172 nan 8.240 nan 0.000 0.536 221 V N 5.150 124.951 119.914 -0.188 0.000 2.585 221 V HA 0.069 4.192 4.120 0.004 0.000 0.296 221 V C 0.528 176.629 176.094 0.011 0.000 1.035 221 V CA -0.320 61.914 62.300 -0.111 0.000 1.084 221 V CB 0.859 32.559 31.823 -0.205 0.000 0.953 221 V HN 0.648 nan 8.190 nan 0.000 0.483 222 V N 7.060 127.004 119.914 0.050 0.000 2.348 222 V HA 0.368 4.490 4.120 0.004 0.000 0.270 222 V C 0.064 176.199 176.094 0.069 0.000 1.037 222 V CA -0.161 62.163 62.300 0.041 0.000 0.872 222 V CB 1.039 32.902 31.823 0.066 0.000 1.002 222 V HN 0.903 nan 8.190 nan 0.000 0.464 223 M N 5.113 124.740 119.600 0.044 0.000 2.006 223 M HA 0.573 5.056 4.480 0.004 0.000 0.314 223 M C 0.550 176.878 176.300 0.046 0.000 0.926 223 M CA -0.360 54.975 55.300 0.059 0.000 0.906 223 M CB 0.726 33.362 32.600 0.059 0.000 1.422 223 M HN 0.752 nan 8.290 nan 0.000 0.397 224 G N 3.186 112.035 108.800 0.081 0.000 2.414 224 G HA2 0.481 4.444 3.960 0.004 0.000 0.236 224 G HA3 0.481 4.444 3.960 0.004 0.000 0.236 224 G C -0.690 174.231 174.900 0.036 0.000 1.293 224 G CA 0.027 45.174 45.100 0.078 0.000 0.869 224 G HN 0.888 nan 8.290 nan 0.000 0.556 225 A N 1.123 123.751 122.820 -0.321 0.000 2.587 225 A HA 0.861 5.184 4.320 0.004 0.000 0.293 225 A C 0.241 177.183 177.584 -1.071 0.000 1.087 225 A CA 0.238 51.957 52.037 -0.530 0.000 0.692 225 A CB 1.315 20.048 19.000 -0.445 0.000 1.291 225 A HN 2.528 nan 8.150 nan 0.000 0.407 226 S N -0.902 114.241 115.700 -0.929 0.000 3.131 226 S HA -0.028 4.444 4.470 0.004 0.000 0.767 226 S C -1.061 172.998 174.600 -0.901 0.000 0.744 226 S CA 0.392 58.134 58.200 -0.764 0.000 1.466 226 S CB -1.434 61.301 63.200 -0.776 0.000 1.035 226 S HN 1.498 nan 8.310 nan 0.000 0.730 227 F N 4.913 124.806 119.950 -0.094 0.000 2.556 227 F HA 0.631 5.160 4.527 0.004 0.000 0.314 227 F C 1.239 177.023 175.800 -0.028 0.000 1.106 227 F CA -1.051 56.915 58.000 -0.057 0.000 0.911 227 F CB 1.518 40.480 39.000 -0.063 0.000 1.190 227 F HN 0.405 nan 8.300 nan 0.000 0.448 228 R N 1.151 121.753 120.500 0.171 0.000 2.206 228 R HA 0.195 4.538 4.340 0.004 0.000 0.198 228 R C -0.483 175.875 176.300 0.097 0.000 0.986 228 R CA 0.273 56.437 56.100 0.106 0.000 1.029 228 R CB -0.249 30.098 30.300 0.078 0.000 0.966 228 R HN 0.862 nan 8.270 nan 0.000 0.487 229 N N -1.559 117.207 118.700 0.111 0.000 2.823 229 N HA 0.076 4.818 4.740 0.004 0.000 0.251 229 N C 0.541 176.060 175.510 0.016 0.000 1.392 229 N CA -0.671 52.413 53.050 0.056 0.000 0.864 229 N CB 0.447 38.964 38.487 0.051 0.000 1.481 229 N HN -0.106 nan 8.380 nan 0.000 0.508 230 I N -3.289 117.267 120.570 -0.023 0.000 2.676 230 I HA 0.241 4.413 4.170 0.004 0.000 0.259 230 I C 1.667 177.743 176.117 -0.068 0.000 1.194 230 I CA 0.999 62.254 61.300 -0.077 0.000 1.473 230 I CB -0.512 37.446 38.000 -0.070 0.000 1.096 230 I HN 0.658 nan 8.210 nan 0.000 0.443 231 G N 1.372 110.159 108.800 -0.023 0.000 2.442 231 G HA2 -0.227 3.736 3.960 0.004 0.000 0.219 231 G HA3 -0.227 3.736 3.960 0.004 0.000 0.219 231 G C 1.483 176.376 174.900 -0.012 0.000 1.141 231 G CA 0.960 46.052 45.100 -0.012 0.000 0.763 231 G HN 0.558 nan 8.290 nan 0.000 0.554 232 E N -0.015 120.195 120.200 0.016 0.000 2.051 232 E HA -0.091 4.262 4.350 0.004 0.000 0.192 232 E C 2.508 179.094 176.600 -0.023 0.000 0.991 232 E CA 0.762 57.202 56.400 0.067 0.000 0.799 232 E CB -0.162 29.678 29.700 0.235 0.000 0.748 232 E HN 0.503 nan 8.360 nan 0.000 0.449 233 I N 0.993 121.424 120.570 -0.233 0.000 2.179 233 I HA -0.292 3.880 4.170 0.004 0.000 0.242 233 I C 2.322 178.313 176.117 -0.210 0.000 1.088 233 I CA 1.079 62.111 61.300 -0.447 0.000 1.357 233 I CB -0.232 37.410 38.000 -0.596 0.000 1.051 233 I HN 0.109 nan 8.210 nan 0.000 0.409 234 L N 0.084 121.225 121.223 -0.136 0.000 2.131 234 L HA -0.194 4.149 4.340 0.004 0.000 0.210 234 L C 2.413 179.241 176.870 -0.069 0.000 1.092 234 L CA 1.013 55.805 54.840 -0.081 0.000 0.759 234 L CB -0.549 41.478 42.059 -0.054 0.000 0.903 234 L HN 0.203 nan 8.230 nan 0.000 0.435 235 E N 0.518 120.683 120.200 -0.058 0.000 2.338 235 E HA -0.108 4.244 4.350 0.004 0.000 0.197 235 E C 1.689 178.249 176.600 -0.068 0.000 1.007 235 E CA 0.847 57.217 56.400 -0.050 0.000 0.849 235 E CB 0.013 29.700 29.700 -0.022 0.000 0.774 235 E HN 0.436 nan 8.360 nan 0.000 0.506 236 L N -0.178 121.004 121.223 -0.069 0.000 2.700 236 L HA 0.393 4.735 4.340 0.004 0.000 0.234 236 L C 0.422 177.228 176.870 -0.106 0.000 1.156 236 L CA -0.364 54.426 54.840 -0.084 0.000 0.946 236 L CB 0.102 42.153 42.059 -0.013 0.000 1.216 236 L HN -0.019 nan 8.230 nan 0.000 0.493 237 A N 0.423 123.185 122.820 -0.097 0.000 2.545 237 A HA 0.399 4.721 4.320 0.004 0.000 0.253 237 A C 1.352 178.861 177.584 -0.124 0.000 1.074 237 A CA 1.016 53.018 52.037 -0.060 0.000 0.760 237 A CB -0.235 18.742 19.000 -0.039 0.000 1.005 237 A HN 0.612 nan 8.150 nan 0.000 0.506 238 G N 0.790 109.570 108.800 -0.034 0.000 2.278 238 G HA2 -0.208 3.755 3.960 0.004 0.000 0.210 238 G HA3 -0.208 3.755 3.960 0.004 0.000 0.210 238 G C 0.727 175.582 174.900 -0.076 0.000 1.000 238 G CA 0.036 45.101 45.100 -0.057 0.000 0.635 238 G HN 1.449 nan 8.290 nan 0.000 0.495 239 C N 2.129 121.352 119.300 -0.129 0.000 2.641 239 C HA 0.372 4.835 4.460 0.004 0.000 0.412 239 C C 2.103 177.164 174.990 0.118 0.000 1.312 239 C CA 0.838 59.833 59.018 -0.040 0.000 1.838 239 C CB -0.138 27.592 27.740 -0.017 0.000 2.682 239 C HN 0.542 nan 8.230 nan 0.000 0.627 240 D N 2.002 122.538 120.400 0.225 0.000 2.106 240 D HA -0.083 4.560 4.640 0.004 0.000 0.191 240 D C 0.926 177.290 176.300 0.106 0.000 0.997 240 D CA 1.659 55.760 54.000 0.167 0.000 0.834 240 D CB 0.025 40.907 40.800 0.136 0.000 0.956 240 D HN 0.671 nan 8.370 nan 0.000 0.448 241 R N -0.855 119.701 120.500 0.093 0.000 2.808 241 R HA 0.723 5.066 4.340 0.004 0.000 0.272 241 R C -0.850 175.495 176.300 0.074 0.000 0.995 241 R CA -0.761 55.383 56.100 0.074 0.000 0.917 241 R CB 2.116 32.459 30.300 0.072 0.000 1.217 241 R HN -0.077 nan 8.270 nan 0.000 0.471 242 L N 0.450 121.710 121.223 0.061 0.000 2.438 242 L HA 0.388 4.730 4.340 0.004 0.000 0.270 242 L C -0.519 176.399 176.870 0.081 0.000 0.972 242 L CA -0.686 54.207 54.840 0.089 0.000 0.831 242 L CB 2.540 44.605 42.059 0.011 0.000 1.273 242 L HN 0.562 nan 8.230 nan 0.000 0.405 243 T N 4.398 119.034 114.554 0.137 0.000 2.767 243 T HA 0.755 5.108 4.350 0.004 0.000 0.284 243 T C -0.626 174.166 174.700 0.153 0.000 0.973 243 T CA -0.156 62.001 62.100 0.095 0.000 0.996 243 T CB 0.206 69.107 68.868 0.055 0.000 0.927 243 T HN 0.358 nan 8.240 nan 0.000 0.456 244 I N 3.743 124.350 120.570 0.062 0.000 2.569 244 I HA 0.543 4.715 4.170 0.004 0.000 0.290 244 I C 0.360 176.470 176.117 -0.013 0.000 1.088 244 I CA -1.359 59.965 61.300 0.039 0.000 1.047 244 I CB 1.972 39.908 38.000 -0.106 0.000 1.237 244 I HN 0.701 nan 8.210 nan 0.000 0.421 245 A N 6.844 129.673 122.820 0.014 0.000 2.445 245 A HA 0.397 4.719 4.320 0.004 0.000 0.242 245 A C -1.788 175.751 177.584 -0.075 0.000 1.075 245 A CA -0.946 51.085 52.037 -0.009 0.000 0.777 245 A CB -0.163 18.850 19.000 0.022 0.000 1.013 245 A HN 0.584 nan 8.150 nan 0.000 0.493 246 P HA -0.153 nan 4.420 nan 0.000 0.216 246 P C 1.527 178.783 177.300 -0.072 0.000 1.150 246 P CA 2.072 65.120 63.100 -0.087 0.000 0.843 246 P CB -0.019 31.724 31.700 0.072 0.000 0.787 247 T N -0.619 113.925 114.554 -0.018 0.000 2.759 247 T HA -0.126 4.226 4.350 0.004 0.000 0.269 247 T C 1.643 176.323 174.700 -0.033 0.000 1.042 247 T CA 1.157 63.256 62.100 -0.002 0.000 1.140 247 T CB -0.721 68.156 68.868 0.014 0.000 0.864 247 T HN 0.117 nan 8.240 nan 0.000 0.455 248 L N -0.151 121.033 121.223 -0.066 0.000 2.307 248 L HA 0.186 4.529 4.340 0.004 0.000 0.211 248 L C 2.303 179.077 176.870 -0.159 0.000 1.099 248 L CA 0.354 55.142 54.840 -0.087 0.000 0.816 248 L CB -0.385 41.632 42.059 -0.070 0.000 0.952 248 L HN 0.225 nan 8.230 nan 0.000 0.455 249 L N 0.180 121.237 121.223 -0.275 0.000 2.042 249 L HA -0.258 4.085 4.340 0.004 0.000 0.210 249 L C 2.703 179.393 176.870 -0.300 0.000 1.076 249 L CA 1.473 56.032 54.840 -0.469 0.000 0.749 249 L CB -0.475 40.945 42.059 -1.065 0.000 0.893 249 L HN 0.261 nan 8.230 nan 0.000 0.432 250 K N 0.360 120.672 120.400 -0.146 0.000 2.026 250 K HA -0.265 4.058 4.320 0.004 0.000 0.208 250 K C 2.089 178.713 176.600 0.041 0.000 1.048 250 K CA 1.810 58.156 56.287 0.099 0.000 0.929 250 K CB -0.052 32.529 32.500 0.136 0.000 0.713 250 K HN 0.257 nan 8.250 nan 0.000 0.439 251 E N 0.473 120.670 120.200 -0.005 0.000 2.110 251 E HA -0.195 4.158 4.350 0.004 0.000 0.193 251 E C 2.089 178.679 176.600 -0.016 0.000 0.988 251 E CA 1.032 57.428 56.400 -0.007 0.000 0.804 251 E CB -0.008 29.682 29.700 -0.017 0.000 0.745 251 E HN 0.313 nan 8.360 nan 0.000 0.458 252 L N 0.209 121.407 121.223 -0.043 0.000 2.056 252 L HA -0.148 4.195 4.340 0.004 0.000 0.207 252 L C 2.628 179.494 176.870 -0.007 0.000 1.078 252 L CA 1.113 55.928 54.840 -0.042 0.000 0.749 252 L CB -0.411 41.600 42.059 -0.080 0.000 0.901 252 L HN 0.186 nan 8.230 nan 0.000 0.433 253 A N -0.388 122.446 122.820 0.023 0.000 2.019 253 A HA -0.188 4.135 4.320 0.004 0.000 0.219 253 A C 2.052 179.663 177.584 0.044 0.000 1.164 253 A CA 1.503 53.577 52.037 0.062 0.000 0.644 253 A CB -0.335 18.757 19.000 0.153 0.000 0.805 253 A HN 0.485 nan 8.150 nan 0.000 0.449 254 E N -0.428 119.794 120.200 0.037 0.000 2.474 254 E HA 0.082 4.435 4.350 0.004 0.000 0.194 254 E C 0.142 176.751 176.600 0.015 0.000 1.041 254 E CA -0.059 56.356 56.400 0.027 0.000 0.874 254 E CB 0.245 29.962 29.700 0.029 0.000 0.914 254 E HN 0.353 nan 8.360 nan 0.000 0.498 255 S N 1.522 117.227 115.700 0.009 0.000 2.438 255 S HA 0.096 4.569 4.470 0.004 0.000 0.293 255 S C -0.278 174.324 174.600 0.004 0.000 1.141 255 S CA -0.690 57.513 58.200 0.004 0.000 1.080 255 S CB 0.522 63.720 63.200 -0.004 0.000 0.978 255 S HN -0.036 nan 8.310 nan 0.000 0.479 256 E N 2.394 122.597 120.200 0.005 0.000 2.343 256 E HA 0.622 4.975 4.350 0.004 0.000 0.269 256 E C 0.594 177.197 176.600 0.005 0.000 1.047 256 E CA 0.234 56.637 56.400 0.005 0.000 0.874 256 E CB 1.155 30.858 29.700 0.005 0.000 1.033 256 E HN 1.026 nan 8.360 nan 0.000 0.409 257 G N 0.157 108.961 108.800 0.006 0.000 2.576 257 G HA2 0.257 4.220 3.960 0.004 0.000 0.686 257 G HA3 0.257 4.220 3.960 0.004 0.000 0.686 257 G C -0.607 174.301 174.900 0.014 0.000 1.242 257 G CA -0.536 44.570 45.100 0.009 0.000 0.819 257 G HN 0.616 nan 8.290 nan 0.000 0.655 258 A N 0.895 123.727 122.820 0.020 0.000 2.351 258 A HA 0.823 5.146 4.320 0.004 0.000 0.257 258 A C 0.833 178.449 177.584 0.053 0.000 1.087 258 A CA 0.299 52.357 52.037 0.036 0.000 0.798 258 A CB 0.269 19.292 19.000 0.039 0.000 1.033 258 A HN 2.132 nan 8.150 nan 0.000 0.488 259 I N -1.575 119.053 120.570 0.096 0.000 2.797 259 I HA 0.693 4.866 4.170 0.004 0.000 0.307 259 I C -0.411 175.798 176.117 0.154 0.000 1.033 259 I CA -0.756 60.604 61.300 0.101 0.000 1.071 259 I CB 1.962 40.018 38.000 0.094 0.000 1.255 259 I HN 0.648 nan 8.210 nan 0.000 0.445 260 E N 2.561 122.772 120.200 0.018 0.000 2.248 260 E HA 0.352 4.704 4.350 0.004 0.000 0.272 260 E C -0.752 175.608 176.600 -0.400 0.000 1.008 260 E CA -0.966 55.364 56.400 -0.117 0.000 0.856 260 E CB 1.625 31.268 29.700 -0.095 0.000 1.120 260 E HN 0.445 nan 8.360 nan 0.000 0.397 261 R N 1.965 121.974 120.500 -0.817 0.000 2.449 261 R HA 0.002 4.345 4.340 0.004 0.000 0.296 261 R C 0.383 176.456 176.300 -0.378 0.000 1.047 261 R CA 0.572 56.158 56.100 -0.855 0.000 1.018 261 R CB 0.372 30.152 30.300 -0.867 0.000 0.962 261 R HN 0.482 nan 8.270 nan 0.000 0.428 262 K N 3.323 123.554 120.400 -0.281 0.000 2.391 262 K HA 0.098 4.420 4.320 0.004 0.000 0.197 262 K C -0.412 176.088 176.600 -0.166 0.000 1.087 262 K CA -0.061 56.119 56.287 -0.178 0.000 1.012 262 K CB 0.497 32.916 32.500 -0.134 0.000 0.925 262 K HN 0.277 nan 8.250 nan 0.000 0.547 263 L N 1.311 122.401 121.223 -0.220 0.000 2.345 263 L HA 0.361 4.704 4.340 0.004 0.000 0.274 263 L C -1.364 175.343 176.870 -0.271 0.000 0.999 263 L CA -0.014 54.647 54.840 -0.299 0.000 0.849 263 L CB 1.589 43.368 42.059 -0.466 0.000 1.220 263 L HN -0.137 nan 8.230 nan 0.000 0.422 264 S N 3.262 118.923 115.700 -0.065 0.000 2.588 264 S HA 0.516 4.989 4.470 0.004 0.000 0.275 264 S C -1.761 173.035 174.600 0.327 0.000 1.130 264 S CA -0.501 57.788 58.200 0.147 0.000 0.855 264 S CB 1.610 64.839 63.200 0.049 0.000 1.116 264 S HN 0.418 nan 8.310 nan 0.000 0.472 265 Y N 1.601 122.063 120.300 0.269 0.000 2.335 265 Y HA 0.643 5.195 4.550 0.004 0.000 0.338 265 Y C -0.733 175.213 175.900 0.078 0.000 0.977 265 Y CA -0.158 58.041 58.100 0.166 0.000 1.114 265 Y CB 1.249 39.772 38.460 0.105 0.000 1.182 265 Y HN 0.589 nan 8.280 nan 0.000 0.463 266 T N 4.780 118.878 114.554 -0.761 0.000 2.928 266 T HA 0.785 5.137 4.350 0.004 0.000 0.296 266 T C -0.444 173.734 174.700 -0.870 0.000 1.000 266 T CA -0.299 61.389 62.100 -0.687 0.000 0.989 266 T CB 1.205 69.903 68.868 -0.283 0.000 1.005 266 T HN 1.128 nan 8.240 nan 0.000 0.442 267 G N 1.495 109.845 108.800 -0.750 0.000 2.324 267 G HA2 0.381 4.344 3.960 0.004 0.000 0.293 267 G HA3 0.381 4.344 3.960 0.004 0.000 0.293 267 G C -1.876 172.979 174.900 -0.074 0.000 1.297 267 G CA -0.914 43.976 45.100 -0.349 0.000 0.853 267 G HN 0.729 nan 8.290 nan 0.000 0.535 268 E N 0.145 120.357 120.200 0.019 0.000 2.152 268 E HA 0.458 4.811 4.350 0.004 0.000 0.285 268 E C 0.213 176.858 176.600 0.074 0.000 1.043 268 E CA -0.513 55.912 56.400 0.040 0.000 0.839 268 E CB 1.135 30.838 29.700 0.005 0.000 1.069 268 E HN 0.330 nan 8.360 nan 0.000 0.399 269 V N 5.570 125.518 119.914 0.056 0.000 2.673 269 V HA 0.009 4.132 4.120 0.004 0.000 0.303 269 V C 0.421 176.438 176.094 -0.128 0.000 1.046 269 V CA 0.348 62.608 62.300 -0.066 0.000 1.126 269 V CB 0.768 32.541 31.823 -0.084 0.000 0.934 269 V HN 0.618 nan 8.190 nan 0.000 0.487 270 K N 3.052 123.297 120.400 -0.257 0.000 2.208 270 K HA 0.709 5.032 4.320 0.004 0.000 0.247 270 K C 0.016 176.545 176.600 -0.120 0.000 0.953 270 K CA -0.543 55.624 56.287 -0.201 0.000 0.837 270 K CB 1.857 34.180 32.500 -0.295 0.000 1.131 270 K HN 0.734 nan 8.250 nan 0.000 0.431 271 A N 2.249 125.055 122.820 -0.023 0.000 2.483 271 A HA 0.159 4.481 4.320 0.004 0.000 0.238 271 A C 0.112 177.768 177.584 0.120 0.000 1.070 271 A CA 0.078 52.126 52.037 0.019 0.000 0.770 271 A CB 0.058 19.071 19.000 0.022 0.000 1.008 271 A HN 0.599 nan 8.150 nan 0.000 0.497 272 R N 1.480 122.019 120.500 0.066 0.000 2.531 272 R HA 0.427 4.770 4.340 0.004 0.000 0.273 272 R C -1.875 174.475 176.300 0.084 0.000 1.070 272 R CA -1.185 54.957 56.100 0.071 0.000 1.112 272 R CB 0.141 30.441 30.300 -0.001 0.000 1.049 272 R HN 0.693 nan 8.270 nan 0.000 0.508 273 P HA 0.157 nan 4.420 nan 0.000 0.279 273 P C -0.877 176.480 177.300 0.095 0.000 1.282 273 P CA -0.555 62.609 63.100 0.108 0.000 0.788 273 P CB 0.421 32.205 31.700 0.139 0.000 1.139 274 A N 0.917 123.789 122.820 0.087 0.000 2.507 274 A HA 0.071 4.393 4.320 0.004 0.000 0.235 274 A C 0.613 178.255 177.584 0.097 0.000 1.070 274 A CA -0.124 51.961 52.037 0.080 0.000 0.768 274 A CB -0.382 18.660 19.000 0.070 0.000 1.011 274 A HN 0.465 nan 8.150 nan 0.000 0.502 275 R N 0.347 120.902 120.500 0.092 0.000 2.623 275 R HA 0.101 4.444 4.340 0.004 0.000 0.271 275 R C 0.167 176.543 176.300 0.127 0.000 1.043 275 R CA -0.007 56.156 56.100 0.105 0.000 1.083 275 R CB 0.266 30.622 30.300 0.092 0.000 0.974 275 R HN 0.714 nan 8.270 nan 0.000 0.436 276 I N 2.658 123.320 120.570 0.153 0.000 2.683 276 I HA -0.081 4.092 4.170 0.004 0.000 0.286 276 I C 0.858 177.101 176.117 0.209 0.000 1.175 276 I CA 0.434 61.844 61.300 0.183 0.000 1.429 276 I CB 0.723 38.858 38.000 0.225 0.000 1.371 276 I HN 0.716 nan 8.210 nan 0.000 0.569 277 T N 2.127 116.757 114.554 0.125 0.000 2.849 277 T HA 0.135 4.488 4.350 0.004 0.000 0.284 277 T C 0.967 175.559 174.700 -0.179 0.000 1.004 277 T CA -0.380 61.753 62.100 0.054 0.000 1.021 277 T CB 1.378 70.255 68.868 0.015 0.000 1.013 277 T HN 0.783 nan 8.240 nan 0.000 0.527 278 E N 0.536 120.444 120.200 -0.487 0.000 2.058 278 E HA -0.170 4.183 4.350 0.004 0.000 0.194 278 E C 2.171 178.477 176.600 -0.490 0.000 0.997 278 E CA 1.528 57.229 56.400 -1.165 0.000 0.801 278 E CB -0.303 28.768 29.700 -1.049 0.000 0.746 278 E HN 0.704 nan 8.360 nan 0.000 0.450 279 S N 0.478 116.041 115.700 -0.228 0.000 2.368 279 S HA -0.172 4.301 4.470 0.004 0.000 0.225 279 S C 1.731 176.346 174.600 0.024 0.000 1.030 279 S CA 1.394 59.546 58.200 -0.079 0.000 0.999 279 S CB -0.228 62.941 63.200 -0.051 0.000 0.844 279 S HN 0.329 nan 8.310 nan 0.000 0.459 280 E N 0.225 120.447 120.200 0.037 0.000 2.077 280 E HA -0.129 4.224 4.350 0.004 0.000 0.193 280 E C 1.769 178.474 176.600 0.176 0.000 0.989 280 E CA 1.080 57.557 56.400 0.130 0.000 0.800 280 E CB -0.235 29.534 29.700 0.114 0.000 0.746 280 E HN 0.567 nan 8.360 nan 0.000 0.452 281 F N 1.433 121.357 119.950 -0.043 0.000 2.095 281 F HA -0.205 4.325 4.527 0.004 0.000 0.298 281 F C 1.853 177.661 175.800 0.013 0.000 1.104 281 F CA 1.368 59.358 58.000 -0.017 0.000 1.232 281 F CB -0.100 38.839 39.000 -0.101 0.000 0.987 281 F HN -0.088 nan 8.300 nan 0.000 0.475 282 L N -0.510 120.746 121.223 0.055 0.000 2.046 282 L HA -0.247 4.096 4.340 0.004 0.000 0.208 282 L C 2.560 179.423 176.870 -0.012 0.000 1.077 282 L CA 1.514 56.351 54.840 -0.005 0.000 0.747 282 L CB -1.093 41.001 42.059 0.059 0.000 0.896 282 L HN 0.521 nan 8.230 nan 0.000 0.432 283 W N 1.387 122.641 121.300 -0.078 0.000 2.333 283 W HA -0.247 4.416 4.660 0.005 0.000 0.316 283 W C 2.256 178.725 176.519 -0.083 0.000 1.215 283 W CA 1.748 59.054 57.345 -0.065 0.000 1.278 283 W CB -0.212 29.222 29.460 -0.043 0.000 1.154 283 W HN 0.266 nan 8.180 nan 0.000 0.486 284 Q N -1.074 118.636 119.800 -0.149 0.000 2.123 284 Q HA -0.263 4.080 4.340 0.004 0.000 0.199 284 Q C 2.109 177.927 176.000 -0.303 0.000 0.966 284 Q CA 1.869 57.538 55.803 -0.223 0.000 0.845 284 Q CB -0.574 28.167 28.738 0.005 0.000 0.907 284 Q HN 0.416 nan 8.270 nan 0.000 0.439 285 H N 1.224 120.017 119.070 -0.462 0.000 2.353 285 H HA -0.035 4.523 4.556 0.004 0.000 0.300 285 H C 1.519 176.627 175.328 -0.366 0.000 1.090 285 H CA 1.589 57.362 56.048 -0.458 0.000 1.327 285 H CB 0.113 29.479 29.762 -0.661 0.000 1.383 285 H HN 0.148 nan 8.280 nan 0.000 0.508 286 N N 0.252 118.709 118.700 -0.406 0.000 2.515 286 N HA -0.095 4.648 4.740 0.004 0.000 0.185 286 N C 1.164 176.362 175.510 -0.520 0.000 1.109 286 N CA 0.299 53.093 53.050 -0.427 0.000 0.903 286 N CB 0.126 38.448 38.487 -0.274 0.000 0.969 286 N HN 0.527 nan 8.380 nan 0.000 0.450 287 Q N 0.458 119.892 119.800 -0.610 0.000 2.364 287 Q HA -0.055 4.288 4.340 0.004 0.000 0.207 287 Q C -0.038 175.742 176.000 -0.368 0.000 0.970 287 Q CA 0.743 56.231 55.803 -0.526 0.000 0.888 287 Q CB -0.037 28.404 28.738 -0.495 0.000 0.951 287 Q HN 0.247 nan 8.270 nan 0.000 0.469 288 D N 0.463 120.617 120.400 -0.410 0.000 2.477 288 D HA 0.111 4.754 4.640 0.004 0.000 0.239 288 D C -1.808 174.203 176.300 -0.483 0.000 1.102 288 D CA -2.152 51.612 54.000 -0.395 0.000 0.901 288 D CB 1.323 41.901 40.800 -0.370 0.000 1.026 288 D HN -0.072 nan 8.370 nan 0.000 0.515 289 P HA -0.168 nan 4.420 nan 0.000 0.218 289 P C 1.703 178.595 177.300 -0.680 0.000 1.149 289 P CA 0.492 63.359 63.100 -0.387 0.000 0.817 289 P CB 0.251 31.867 31.700 -0.140 0.000 0.785 290 M N 0.526 119.353 119.600 -1.287 0.000 2.086 290 M HA -0.123 4.359 4.480 0.004 0.000 0.261 290 M C 2.004 177.699 176.300 -1.007 0.000 1.067 290 M CA 2.320 56.478 55.300 -1.904 0.000 1.116 290 M CB -1.251 30.232 32.600 -1.862 0.000 1.348 290 M HN -0.082 nan 8.290 nan 0.000 0.407 291 A N -0.304 122.100 122.820 -0.693 0.000 1.930 291 A HA -0.076 4.247 4.320 0.004 0.000 0.217 291 A C 2.227 179.540 177.584 -0.452 0.000 1.175 291 A CA 1.716 53.464 52.037 -0.481 0.000 0.627 291 A CB -1.099 17.702 19.000 -0.331 0.000 0.815 291 A HN 0.406 nan 8.150 nan 0.000 0.443 292 V N 0.868 120.462 119.914 -0.532 0.000 2.252 292 V HA -0.288 3.834 4.120 0.004 0.000 0.249 292 V C 2.512 178.497 176.094 -0.181 0.000 1.056 292 V CA 2.574 64.691 62.300 -0.306 0.000 1.022 292 V CB -0.690 30.958 31.823 -0.292 0.000 0.641 292 V HN 0.729 nan 8.190 nan 0.000 0.445 293 D N -0.103 120.148 120.400 -0.248 0.000 2.084 293 D HA -0.155 4.488 4.640 0.004 0.000 0.196 293 D C 2.146 178.308 176.300 -0.230 0.000 0.985 293 D CA 1.286 55.194 54.000 -0.154 0.000 0.826 293 D CB -0.086 40.697 40.800 -0.028 0.000 0.978 293 D HN 0.212 nan 8.370 nan 0.000 0.456 294 K N 0.120 120.230 120.400 -0.483 0.000 2.167 294 K HA -0.036 4.286 4.320 0.004 0.000 0.203 294 K C 2.080 178.348 176.600 -0.552 0.000 1.052 294 K CA 0.111 55.978 56.287 -0.700 0.000 0.956 294 K CB -0.587 31.061 32.500 -1.420 0.000 0.735 294 K HN 0.235 nan 8.250 nan 0.000 0.451 295 L N 1.322 122.345 121.223 -0.334 0.000 1.994 295 L HA -0.062 4.281 4.340 0.004 0.000 0.208 295 L C 2.168 179.056 176.870 0.030 0.000 1.071 295 L CA 2.048 56.917 54.840 0.048 0.000 0.745 295 L CB -0.963 41.221 42.059 0.208 0.000 0.892 295 L HN 0.126 nan 8.230 nan 0.000 0.431 296 A N -0.861 121.983 122.820 0.040 0.000 1.902 296 A HA -0.268 4.055 4.320 0.004 0.000 0.217 296 A C 2.346 179.944 177.584 0.024 0.000 1.181 296 A CA 1.849 53.937 52.037 0.086 0.000 0.623 296 A CB -0.804 18.242 19.000 0.076 0.000 0.818 296 A HN 0.652 nan 8.150 nan 0.000 0.443 297 E N -0.509 119.665 120.200 -0.044 0.000 2.077 297 E HA -0.134 4.219 4.350 0.004 0.000 0.193 297 E C 2.101 178.640 176.600 -0.102 0.000 0.989 297 E CA 1.103 57.465 56.400 -0.062 0.000 0.800 297 E CB -0.420 29.230 29.700 -0.083 0.000 0.746 297 E HN 0.511 nan 8.360 nan 0.000 0.452 298 G N 1.240 109.955 108.800 -0.142 0.000 2.422 298 G HA2 -0.224 3.739 3.960 0.004 0.000 0.218 298 G HA3 -0.224 3.739 3.960 0.004 0.000 0.218 298 G C 1.610 176.333 174.900 -0.295 0.000 1.146 298 G CA 0.769 45.698 45.100 -0.285 0.000 0.769 298 G HN 0.240 nan 8.290 nan 0.000 0.547 299 I N 0.091 120.615 120.570 -0.077 0.000 2.179 299 I HA -0.163 4.010 4.170 0.004 0.000 0.242 299 I C 3.054 179.207 176.117 0.061 0.000 1.088 299 I CA 0.980 62.303 61.300 0.038 0.000 1.357 299 I CB -0.202 37.829 38.000 0.052 0.000 1.051 299 I HN 0.079 nan 8.210 nan 0.000 0.409 300 R N 0.858 121.381 120.500 0.038 0.000 2.083 300 R HA -0.195 4.148 4.340 0.004 0.000 0.237 300 R C 2.323 178.643 176.300 0.034 0.000 1.137 300 R CA 1.494 57.622 56.100 0.047 0.000 0.951 300 R CB -0.328 29.990 30.300 0.030 0.000 0.851 300 R HN 0.380 nan 8.270 nan 0.000 0.434 301 K N -0.282 120.098 120.400 -0.032 0.000 2.026 301 K HA -0.107 4.216 4.320 0.004 0.000 0.208 301 K C 1.942 178.595 176.600 0.089 0.000 1.048 301 K CA 1.282 57.551 56.287 -0.029 0.000 0.929 301 K CB -0.160 32.255 32.500 -0.140 0.000 0.713 301 K HN 0.040 nan 8.250 nan 0.000 0.439 302 F N 1.031 121.009 119.950 0.048 0.000 2.234 302 F HA -0.080 4.450 4.527 0.004 0.000 0.299 302 F C 2.427 178.250 175.800 0.038 0.000 1.087 302 F CA 0.622 58.648 58.000 0.043 0.000 1.340 302 F CB -1.005 38.019 39.000 0.040 0.000 1.031 302 F HN 0.024 nan 8.300 nan 0.000 0.500 303 A N 0.245 123.196 122.820 0.218 0.000 1.898 303 A HA -0.127 4.195 4.320 0.004 0.000 0.216 303 A C 2.320 179.969 177.584 0.109 0.000 1.181 303 A CA 1.393 53.513 52.037 0.139 0.000 0.620 303 A CB -1.028 18.041 19.000 0.115 0.000 0.819 303 A HN 0.335 nan 8.150 nan 0.000 0.442 304 I N 0.080 120.711 120.570 0.102 0.000 2.226 304 I HA -0.251 3.922 4.170 0.004 0.000 0.245 304 I C 1.778 177.947 176.117 0.087 0.000 1.100 304 I CA 1.479 62.827 61.300 0.080 0.000 1.374 304 I CB -0.402 37.637 38.000 0.065 0.000 1.057 304 I HN 0.280 nan 8.210 nan 0.000 0.413 305 D N 0.197 120.668 120.400 0.120 0.000 2.144 305 D HA -0.227 4.415 4.640 0.004 0.000 0.199 305 D C 2.097 178.446 176.300 0.080 0.000 0.984 305 D CA 1.148 55.214 54.000 0.110 0.000 0.834 305 D CB -0.214 40.682 40.800 0.160 0.000 0.955 305 D HN 0.294 nan 8.370 nan 0.000 0.465 306 Q N 1.087 120.937 119.800 0.082 0.000 2.084 306 Q HA -0.151 4.192 4.340 0.004 0.000 0.202 306 Q C 1.799 177.829 176.000 0.050 0.000 0.978 306 Q CA 1.406 57.242 55.803 0.056 0.000 0.844 306 Q CB -0.037 28.735 28.738 0.057 0.000 0.898 306 Q HN 0.335 nan 8.270 nan 0.000 0.426 307 E N -0.285 119.948 120.200 0.055 0.000 2.077 307 E HA -0.183 4.170 4.350 0.004 0.000 0.193 307 E C 1.951 178.575 176.600 0.041 0.000 0.989 307 E CA 1.160 57.587 56.400 0.046 0.000 0.800 307 E CB -0.024 29.704 29.700 0.046 0.000 0.746 307 E HN 0.289 nan 8.360 nan 0.000 0.452 308 K N 0.610 121.037 120.400 0.044 0.000 2.057 308 K HA -0.122 4.200 4.320 0.004 0.000 0.207 308 K C 2.216 178.838 176.600 0.036 0.000 1.049 308 K CA 0.873 57.183 56.287 0.039 0.000 0.931 308 K CB -0.136 32.389 32.500 0.042 0.000 0.714 308 K HN 0.086 nan 8.250 nan 0.000 0.440 309 L N 1.239 122.485 121.223 0.037 0.000 2.012 309 L HA -0.236 4.107 4.340 0.004 0.000 0.210 309 L C 2.306 179.195 176.870 0.032 0.000 1.073 309 L CA 1.479 56.339 54.840 0.033 0.000 0.748 309 L CB -0.331 41.746 42.059 0.030 0.000 0.891 309 L HN 0.253 nan 8.230 nan 0.000 0.431 310 E N -0.290 119.930 120.200 0.032 0.000 2.110 310 E HA -0.281 4.072 4.350 0.004 0.000 0.193 310 E C 2.060 178.678 176.600 0.029 0.000 0.988 310 E CA 1.135 57.554 56.400 0.031 0.000 0.804 310 E CB 0.006 29.725 29.700 0.032 0.000 0.745 310 E HN 0.198 nan 8.360 nan 0.000 0.458 311 K N 1.402 121.819 120.400 0.029 0.000 2.057 311 K HA -0.120 4.203 4.320 0.004 0.000 0.206 311 K C 1.975 178.591 176.600 0.025 0.000 1.050 311 K CA 1.293 57.595 56.287 0.026 0.000 0.935 311 K CB -0.307 32.209 32.500 0.025 0.000 0.715 311 K HN 0.066 nan 8.250 nan 0.000 0.439 312 M N -0.088 119.528 119.600 0.027 0.000 2.080 312 M HA -0.170 4.312 4.480 0.004 0.000 0.260 312 M C 1.562 177.878 176.300 0.028 0.000 1.068 312 M CA 1.616 56.932 55.300 0.027 0.000 1.109 312 M CB -0.107 32.510 32.600 0.028 0.000 1.342 312 M HN 0.146 nan 8.290 nan 0.000 0.405 313 I N 0.270 120.858 120.570 0.030 0.000 2.252 313 I HA -0.163 4.010 4.170 0.004 0.000 0.245 313 I C 2.644 178.779 176.117 0.029 0.000 1.102 313 I CA 1.653 62.972 61.300 0.032 0.000 1.385 313 I CB -2.175 35.847 38.000 0.036 0.000 1.064 313 I HN 0.399 nan 8.210 nan 0.000 0.414 314 G N 0.653 109.468 108.800 0.026 0.000 2.442 314 G HA2 -0.254 3.709 3.960 0.004 0.000 0.219 314 G HA3 -0.254 3.709 3.960 0.004 0.000 0.219 314 G C 1.213 176.125 174.900 0.020 0.000 1.141 314 G CA 0.778 45.891 45.100 0.022 0.000 0.763 314 G HN 0.318 nan 8.290 nan 0.000 0.554 315 D N 0.012 120.424 120.400 0.020 0.000 2.312 315 D HA 0.022 4.665 4.640 0.004 0.000 0.211 315 D C 2.271 178.582 176.300 0.018 0.000 0.964 315 D CA 0.350 54.361 54.000 0.018 0.000 0.877 315 D CB 0.082 40.893 40.800 0.018 0.000 0.924 315 D HN 0.337 nan 8.370 nan 0.000 0.515 316 L N -0.275 120.961 121.223 0.021 0.000 2.585 316 L HA 0.186 4.529 4.340 0.004 0.000 0.226 316 L C 0.948 177.830 176.870 0.020 0.000 1.113 316 L CA -0.054 54.799 54.840 0.021 0.000 0.876 316 L CB 0.262 42.337 42.059 0.026 0.000 1.072 316 L HN -0.089 nan 8.230 nan 0.000 0.468 317 L N 0.000 121.234 121.223 0.018 0.000 2.949 317 L HA 0.000 4.343 4.340 0.004 0.000 0.249 317 L CA 0.000 54.849 54.840 0.015 0.000 0.813 317 L CB 0.000 42.068 42.059 0.014 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502