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 3lk7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITTFENKKVL VLGLARSGEA AARLLAKLGA IVTVNDGKPF DENPTAQSLL DATA SEQUENCE EEGIKVVCGS HPLELLDEDF CYXIKNPGIP YNNPXVKKAL EKQIPVLTEV DATA SEQUENCE ELAYLVSESQ LIGITGSNGK TTTTTXIAEV LNAGGQRGLL AGNIGFPASE DATA SEQUENCE VVQAANDKDT LVXELSSFQL XGVKEFRPHI AVITNLXPTH LDYHGSFEDY DATA SEQUENCE VAAKWNIQNQ XSSSDFLVLN FNQGISKELA KTTKATIVPF STTEKVDGAY DATA SEQUENCE VQDKQLFYKG ENIXSVDDIG VPGSHNVENA LATIAVAKLA GISNQVIRET DATA SEQUENCE LSNFGGVKHR LQSLGKVHGI SFYNDSKSTN ILATQKALSG FDNTKVILIA DATA SEQUENCE GGLDRGNEFD ELIPDITGLK HXVVLGESAS RVKRAAQKAG VTYSDALDVR DATA SEQUENCE DAVHKAYEVA QQGDVILLSP ANASWDXYKN FEVRGDEFID TFESLRGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.142 176.117 0.042 0.000 1.063 4 I CA 0.000 61.316 61.300 0.026 0.000 1.566 4 I CB 0.000 38.033 38.000 0.055 0.000 1.214 5 T N -1.208 113.355 114.554 0.015 0.000 3.044 5 T HA -0.022 4.324 4.350 -0.006 0.000 0.260 5 T C 1.461 176.152 174.700 -0.015 0.000 1.019 5 T CA 0.816 62.927 62.100 0.018 0.000 0.921 5 T CB 0.144 69.016 68.868 0.007 0.000 1.053 5 T HN 0.578 nan 8.240 nan 0.000 0.533 6 T N 0.154 114.647 114.554 -0.101 0.000 2.946 6 T HA -0.015 4.332 4.350 -0.006 0.000 0.271 6 T C 0.752 175.176 174.700 -0.460 0.000 1.104 6 T CA 0.802 62.722 62.100 -0.300 0.000 1.114 6 T CB -0.735 67.873 68.868 -0.434 0.000 0.867 6 T HN 0.462 nan 8.240 nan 0.000 0.513 7 F N 0.593 120.554 119.950 0.018 0.000 2.706 7 F HA 0.464 4.987 4.527 -0.006 0.000 0.308 7 F C 0.928 176.758 175.800 0.051 0.000 1.095 7 F CA -0.883 57.137 58.000 0.032 0.000 1.244 7 F CB 0.128 39.106 39.000 -0.036 0.000 1.063 7 F HN 0.122 nan 8.300 nan 0.000 0.582 8 E N 2.257 122.554 120.200 0.161 0.000 2.498 8 E HA -0.097 4.249 4.350 -0.006 0.000 0.252 8 E C 0.243 176.899 176.600 0.094 0.000 1.025 8 E CA 0.219 56.684 56.400 0.108 0.000 0.938 8 E CB -0.125 29.615 29.700 0.066 0.000 0.947 8 E HN 0.193 nan 8.360 nan 0.000 0.478 9 N N 0.303 119.057 118.700 0.091 0.000 2.741 9 N HA -0.205 4.531 4.740 -0.006 0.000 0.251 9 N C -0.565 174.995 175.510 0.084 0.000 1.112 9 N CA 1.579 54.671 53.050 0.071 0.000 0.750 9 N CB -1.298 37.215 38.487 0.043 0.000 1.119 9 N HN 0.548 nan 8.380 nan 0.000 0.561 10 K N 1.151 121.637 120.400 0.143 0.000 2.130 10 K HA 0.452 4.769 4.320 -0.006 0.000 0.268 10 K C 0.384 177.102 176.600 0.196 0.000 0.983 10 K CA -0.378 56.017 56.287 0.181 0.000 0.893 10 K CB 0.934 33.614 32.500 0.299 0.000 1.066 10 K HN 0.174 nan 8.250 nan 0.000 0.450 11 K N 0.993 121.477 120.400 0.141 0.000 2.276 11 K HA 0.472 4.788 4.320 -0.006 0.000 0.283 11 K C -0.815 176.064 176.600 0.464 0.000 1.044 11 K CA -0.534 55.848 56.287 0.158 0.000 0.944 11 K CB 1.322 33.687 32.500 -0.225 0.000 1.012 11 K HN 0.366 nan 8.250 nan 0.000 0.472 12 V N 4.353 124.574 119.914 0.512 0.000 2.638 12 V HA 0.237 4.353 4.120 -0.006 0.000 0.306 12 V C -1.032 175.211 176.094 0.249 0.000 1.052 12 V CA -1.039 61.522 62.300 0.435 0.000 0.885 12 V CB 1.661 33.648 31.823 0.272 0.000 0.999 12 V HN 0.526 nan 8.190 nan 0.000 0.424 13 L N 6.313 127.462 121.223 -0.124 0.000 2.264 13 L HA 0.617 4.953 4.340 -0.006 0.000 0.289 13 L C -0.368 176.398 176.870 -0.174 0.000 1.044 13 L CA 0.125 54.718 54.840 -0.411 0.000 0.807 13 L CB 1.513 42.994 42.059 -0.963 0.000 1.192 13 L HN 0.460 nan 8.230 nan 0.000 0.425 14 V N 6.746 126.595 119.914 -0.109 0.000 2.333 14 V HA 0.300 4.416 4.120 -0.006 0.000 0.274 14 V C -0.213 175.832 176.094 -0.081 0.000 1.028 14 V CA -0.547 61.707 62.300 -0.078 0.000 0.851 14 V CB 1.250 33.041 31.823 -0.053 0.000 1.000 14 V HN 0.620 nan 8.190 nan 0.000 0.456 15 L N 6.137 127.306 121.223 -0.090 0.000 2.259 15 L HA 0.855 5.192 4.340 -0.006 0.000 0.288 15 L C 0.424 177.254 176.870 -0.068 0.000 1.051 15 L CA 0.987 55.779 54.840 -0.081 0.000 0.824 15 L CB 0.364 42.347 42.059 -0.126 0.000 1.206 15 L HN 0.939 nan 8.230 nan 0.000 0.429 16 G N 3.630 112.410 108.800 -0.034 0.000 2.692 16 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.686 16 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.686 16 G C -0.314 174.533 174.900 -0.088 0.000 1.243 16 G CA -0.225 44.848 45.100 -0.045 0.000 0.782 16 G HN 0.667 nan 8.290 nan 0.000 0.625 17 L N 1.599 122.742 121.223 -0.132 0.000 3.076 17 L HA 0.619 4.955 4.340 -0.006 0.000 0.173 17 L C 2.416 179.046 176.870 -0.399 0.000 1.343 17 L CA 1.072 55.787 54.840 -0.208 0.000 0.894 17 L CB -1.128 40.829 42.059 -0.170 0.000 1.372 17 L HN 2.401 nan 8.230 nan 0.000 0.565 18 A N 0.520 122.938 122.820 -0.669 0.000 5.584 18 A HA -0.406 3.910 4.320 -0.006 0.000 0.303 18 A C 1.550 178.229 177.584 -1.507 0.000 1.923 18 A CA 1.942 53.080 52.037 -1.498 0.000 0.717 18 A CB -1.435 17.095 19.000 -0.782 0.000 1.281 18 A HN 0.520 nan 8.150 nan 0.000 0.379 19 R N -0.032 119.953 120.500 -0.858 0.000 2.075 19 R HA -0.062 4.275 4.340 -0.006 0.000 0.232 19 R C 2.136 178.334 176.300 -0.171 0.000 1.126 19 R CA 2.628 58.579 56.100 -0.248 0.000 0.963 19 R CB -0.280 30.133 30.300 0.190 0.000 0.858 19 R HN 1.302 nan 8.270 nan 0.000 0.435 20 S N -2.243 113.364 115.700 -0.155 0.000 2.632 20 S HA 0.193 4.659 4.470 -0.006 0.000 0.237 20 S C 1.692 176.235 174.600 -0.094 0.000 1.037 20 S CA -0.057 58.099 58.200 -0.075 0.000 1.009 20 S CB 1.059 64.249 63.200 -0.017 0.000 0.974 20 S HN 0.405 nan 8.310 nan 0.000 0.544 21 G N 2.177 110.891 108.800 -0.145 0.000 2.418 21 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.217 21 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.217 21 G C 1.233 176.078 174.900 -0.092 0.000 1.158 21 G CA 0.939 45.970 45.100 -0.115 0.000 0.771 21 G HN 0.624 nan 8.290 nan 0.000 0.545 22 E N 0.503 120.643 120.200 -0.101 0.000 2.058 22 E HA -0.089 4.257 4.350 -0.006 0.000 0.194 22 E C 2.754 179.325 176.600 -0.049 0.000 0.997 22 E CA 1.088 57.448 56.400 -0.065 0.000 0.801 22 E CB -0.258 29.406 29.700 -0.060 0.000 0.746 22 E HN 0.332 nan 8.360 nan 0.000 0.450 23 A N 1.102 123.895 122.820 -0.046 0.000 1.933 23 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 23 A C 2.378 179.934 177.584 -0.047 0.000 1.175 23 A CA 1.804 53.821 52.037 -0.033 0.000 0.628 23 A CB -0.737 18.256 19.000 -0.012 0.000 0.814 23 A HN 0.429 nan 8.150 nan 0.000 0.444 24 A N -0.089 122.696 122.820 -0.057 0.000 1.877 24 A HA 0.172 4.488 4.320 -0.006 0.000 0.216 24 A C 2.526 180.055 177.584 -0.091 0.000 1.186 24 A CA 2.087 54.077 52.037 -0.079 0.000 0.620 24 A CB -1.074 17.880 19.000 -0.076 0.000 0.822 24 A HN 1.054 nan 8.150 nan 0.000 0.443 25 A N -0.200 122.579 122.820 -0.068 0.000 1.902 25 A HA -0.185 4.132 4.320 -0.006 0.000 0.217 25 A C 2.252 179.806 177.584 -0.050 0.000 1.181 25 A CA 1.677 53.682 52.037 -0.053 0.000 0.623 25 A CB -0.471 18.509 19.000 -0.033 0.000 0.818 25 A HN 0.552 nan 8.150 nan 0.000 0.443 26 R N -1.287 119.187 120.500 -0.044 0.000 2.081 26 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 26 R C 2.122 178.392 176.300 -0.050 0.000 1.131 26 R CA 1.390 57.468 56.100 -0.037 0.000 0.960 26 R CB -0.478 29.804 30.300 -0.030 0.000 0.856 26 R HN 0.494 nan 8.270 nan 0.000 0.436 27 L N 0.954 122.135 121.223 -0.069 0.000 2.056 27 L HA -0.087 4.250 4.340 -0.006 0.000 0.207 27 L C 1.868 178.666 176.870 -0.121 0.000 1.078 27 L CA 1.557 56.346 54.840 -0.085 0.000 0.749 27 L CB -0.361 41.642 42.059 -0.094 0.000 0.901 27 L HN 0.122 nan 8.230 nan 0.000 0.433 28 L N -0.400 120.723 121.223 -0.166 0.000 2.042 28 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 28 L C 2.678 179.495 176.870 -0.089 0.000 1.076 28 L CA 1.381 56.094 54.840 -0.212 0.000 0.749 28 L CB -0.932 40.994 42.059 -0.222 0.000 0.893 28 L HN 0.396 nan 8.230 nan 0.000 0.432 29 A N -0.261 122.530 122.820 -0.049 0.000 1.933 29 A HA -0.226 4.090 4.320 -0.006 0.000 0.218 29 A C 2.325 179.905 177.584 -0.006 0.000 1.175 29 A CA 1.689 53.719 52.037 -0.012 0.000 0.628 29 A CB -0.362 18.635 19.000 -0.006 0.000 0.814 29 A HN 0.310 nan 8.150 nan 0.000 0.444 30 K N -0.550 119.838 120.400 -0.020 0.000 2.147 30 K HA 0.023 4.339 4.320 -0.006 0.000 0.205 30 K C 1.247 177.848 176.600 0.002 0.000 1.049 30 K CA 1.032 57.313 56.287 -0.011 0.000 0.936 30 K CB -0.264 32.224 32.500 -0.021 0.000 0.722 30 K HN 0.471 nan 8.250 nan 0.000 0.446 31 L N -0.188 121.034 121.223 -0.001 0.000 2.627 31 L HA 0.082 4.419 4.340 -0.006 0.000 0.233 31 L C 0.996 177.916 176.870 0.082 0.000 1.144 31 L CA 0.304 55.171 54.840 0.044 0.000 0.892 31 L CB -0.009 42.078 42.059 0.048 0.000 1.039 31 L HN 0.432 nan 8.230 nan 0.000 0.442 32 G N -0.157 108.677 108.800 0.056 0.000 2.157 32 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.248 32 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.248 32 G C 0.431 175.384 174.900 0.088 0.000 0.979 32 G CA 0.030 45.169 45.100 0.066 0.000 0.650 32 G HN 0.507 nan 8.290 nan 0.000 0.529 33 A N -0.371 122.507 122.820 0.097 0.000 2.366 33 A HA 0.691 5.007 4.320 -0.006 0.000 0.249 33 A C 0.470 178.108 177.584 0.090 0.000 1.084 33 A CA 0.137 52.249 52.037 0.124 0.000 0.794 33 A CB 0.319 19.388 19.000 0.115 0.000 1.034 33 A HN 0.847 nan 8.150 nan 0.000 0.491 34 I N 2.068 122.703 120.570 0.108 0.000 2.307 34 I HA 0.231 4.398 4.170 -0.006 0.000 0.287 34 I C -0.571 175.624 176.117 0.130 0.000 1.054 34 I CA -0.248 61.105 61.300 0.087 0.000 1.218 34 I CB 1.042 39.076 38.000 0.057 0.000 1.398 34 I HN 0.237 nan 8.210 nan 0.000 0.475 35 V N 5.079 125.058 119.914 0.107 0.000 2.481 35 V HA 0.390 4.506 4.120 -0.006 0.000 0.286 35 V C 0.371 176.548 176.094 0.138 0.000 1.042 35 V CA -0.292 62.081 62.300 0.123 0.000 0.928 35 V CB 1.629 33.486 31.823 0.057 0.000 0.986 35 V HN 0.645 nan 8.190 nan 0.000 0.462 36 T N 4.139 118.804 114.554 0.185 0.000 2.792 36 T HA 0.529 4.875 4.350 -0.006 0.000 0.280 36 T C -0.406 174.323 174.700 0.049 0.000 0.990 36 T CA -0.338 61.848 62.100 0.144 0.000 0.960 36 T CB 1.616 70.644 68.868 0.267 0.000 0.939 36 T HN 0.346 nan 8.240 nan 0.000 0.439 37 V N 4.157 124.093 119.914 0.036 0.000 2.394 37 V HA 0.489 4.605 4.120 -0.006 0.000 0.282 37 V C -0.013 176.090 176.094 0.015 0.000 1.031 37 V CA -0.838 61.469 62.300 0.010 0.000 0.881 37 V CB 1.466 33.299 31.823 0.017 0.000 0.982 37 V HN 0.807 nan 8.190 nan 0.000 0.451 38 N N 3.223 121.925 118.700 0.004 0.000 2.407 38 N HA 0.505 5.241 4.740 -0.006 0.000 0.277 38 N C -1.465 174.085 175.510 0.065 0.000 0.995 38 N CA -0.401 52.668 53.050 0.033 0.000 0.903 38 N CB 1.756 40.272 38.487 0.048 0.000 1.218 38 N HN 0.774 nan 8.380 nan 0.000 0.487 39 D N 0.929 121.353 120.400 0.039 0.000 2.732 39 D HA 0.483 5.120 4.640 -0.006 0.000 0.229 39 D C 0.914 177.189 176.300 -0.041 0.000 1.152 39 D CA -0.676 53.357 54.000 0.056 0.000 0.854 39 D CB 1.615 42.433 40.800 0.030 0.000 1.590 39 D HN 0.522 nan 8.370 nan 0.000 0.468 40 G N 1.969 110.779 108.800 0.017 0.000 2.484 40 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.218 40 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.218 40 G C 0.610 175.491 174.900 -0.033 0.000 1.130 40 G CA 0.243 45.294 45.100 -0.082 0.000 0.784 40 G HN 0.398 nan 8.290 nan 0.000 0.543 41 K N 1.497 121.905 120.400 0.014 0.000 2.297 41 K HA 0.295 4.611 4.320 -0.006 0.000 0.286 41 K C -2.479 174.136 176.600 0.024 0.000 1.053 41 K CA -1.894 54.409 56.287 0.026 0.000 0.940 41 K CB 1.001 33.528 32.500 0.044 0.000 1.019 41 K HN -0.086 nan 8.250 nan 0.000 0.475 42 P HA -0.095 nan 4.420 nan 0.000 0.266 42 P C -0.014 177.338 177.300 0.086 0.000 1.193 42 P CA 0.035 63.170 63.100 0.059 0.000 0.770 42 P CB 0.280 32.009 31.700 0.048 0.000 0.836 43 F N 2.946 122.890 119.950 -0.011 0.000 2.120 43 F HA -0.264 4.260 4.527 -0.006 0.000 0.300 43 F C 1.487 177.289 175.800 0.003 0.000 1.095 43 F CA 1.958 59.955 58.000 -0.005 0.000 1.249 43 F CB -0.304 38.692 39.000 -0.007 0.000 0.995 43 F HN 0.252 nan 8.300 nan 0.000 0.480 44 D N 0.035 120.450 120.400 0.025 0.000 2.310 44 D HA -0.111 4.525 4.640 -0.006 0.000 0.212 44 D C 1.462 177.700 176.300 -0.102 0.000 0.965 44 D CA 1.127 55.094 54.000 -0.056 0.000 0.879 44 D CB -0.274 40.558 40.800 0.054 0.000 0.921 44 D HN 0.537 nan 8.370 nan 0.000 0.510 45 E N -0.255 119.900 120.200 -0.075 0.000 2.465 45 E HA 0.076 4.422 4.350 -0.006 0.000 0.195 45 E C 0.137 176.692 176.600 -0.074 0.000 1.028 45 E CA -0.163 56.205 56.400 -0.054 0.000 0.899 45 E CB 0.342 30.037 29.700 -0.008 0.000 1.032 45 E HN -0.061 nan 8.360 nan 0.000 0.468 46 N N 1.155 119.758 118.700 -0.162 0.000 2.851 46 N HA 0.142 4.878 4.740 -0.006 0.000 0.248 46 N C -2.236 173.148 175.510 -0.209 0.000 1.221 46 N CA -2.130 50.832 53.050 -0.147 0.000 0.847 46 N CB 1.144 39.557 38.487 -0.123 0.000 1.150 46 N HN -0.123 nan 8.380 nan 0.000 0.507 47 P HA -0.056 nan 4.420 nan 0.000 0.216 47 P C 1.128 178.375 177.300 -0.088 0.000 1.150 47 P CA 1.315 64.347 63.100 -0.114 0.000 0.837 47 P CB 0.405 32.072 31.700 -0.054 0.000 0.786 48 T N -0.522 114.002 114.554 -0.051 0.000 2.777 48 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 48 T C 1.934 176.616 174.700 -0.029 0.000 1.040 48 T CA 1.640 63.719 62.100 -0.034 0.000 1.141 48 T CB -0.925 67.921 68.868 -0.036 0.000 0.868 48 T HN 0.053 nan 8.240 nan 0.000 0.444 49 A N 1.297 124.094 122.820 -0.038 0.000 1.930 49 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 49 A C 2.283 179.920 177.584 0.088 0.000 1.175 49 A CA 1.446 53.507 52.037 0.040 0.000 0.627 49 A CB -0.632 18.426 19.000 0.097 0.000 0.815 49 A HN 0.529 nan 8.150 nan 0.000 0.443 50 Q N 0.229 119.950 119.800 -0.132 0.000 2.061 50 Q HA -0.182 4.154 4.340 -0.006 0.000 0.204 50 Q C 2.518 178.546 176.000 0.046 0.000 0.984 50 Q CA 2.248 57.996 55.803 -0.093 0.000 0.846 50 Q CB -0.326 28.230 28.738 -0.303 0.000 0.902 50 Q HN 0.865 nan 8.270 nan 0.000 0.421 51 S N 0.550 116.251 115.700 0.001 0.000 2.368 51 S HA -0.142 4.324 4.470 -0.006 0.000 0.225 51 S C 1.960 176.582 174.600 0.036 0.000 1.030 51 S CA 0.934 59.143 58.200 0.016 0.000 0.999 51 S CB -0.527 62.673 63.200 -0.000 0.000 0.844 51 S HN 0.278 nan 8.310 nan 0.000 0.459 52 L N 0.236 121.485 121.223 0.043 0.000 2.093 52 L HA 0.001 4.338 4.340 -0.006 0.000 0.208 52 L C 2.641 179.551 176.870 0.068 0.000 1.085 52 L CA 0.880 55.748 54.840 0.047 0.000 0.755 52 L CB -0.549 41.535 42.059 0.041 0.000 0.904 52 L HN 0.305 nan 8.230 nan 0.000 0.435 53 L N 0.649 121.941 121.223 0.115 0.000 2.046 53 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 53 L C 2.811 179.729 176.870 0.080 0.000 1.077 53 L CA 2.472 57.380 54.840 0.114 0.000 0.747 53 L CB -0.974 41.201 42.059 0.193 0.000 0.896 53 L HN 0.324 nan 8.230 nan 0.000 0.432 54 E N -0.484 119.765 120.200 0.082 0.000 2.209 54 E HA -0.245 4.101 4.350 -0.006 0.000 0.196 54 E C 1.887 178.509 176.600 0.037 0.000 0.993 54 E CA 1.577 58.011 56.400 0.056 0.000 0.819 54 E CB -0.816 28.914 29.700 0.050 0.000 0.745 54 E HN 0.781 nan 8.360 nan 0.000 0.477 55 E N -1.366 118.854 120.200 0.035 0.000 2.489 55 E HA 0.301 4.648 4.350 -0.006 0.000 0.193 55 E C 1.008 177.622 176.600 0.023 0.000 1.057 55 E CA 0.115 56.529 56.400 0.024 0.000 0.866 55 E CB 0.320 30.031 29.700 0.018 0.000 0.916 55 E HN 0.586 nan 8.360 nan 0.000 0.500 56 G N 1.831 110.648 108.800 0.028 0.000 2.149 56 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.235 56 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.235 56 G C 0.062 174.978 174.900 0.026 0.000 1.018 56 G CA -0.175 44.939 45.100 0.024 0.000 0.728 56 G HN 0.217 nan 8.290 nan 0.000 0.508 57 I N 0.548 121.137 120.570 0.033 0.000 2.336 57 I HA 0.300 4.467 4.170 -0.006 0.000 0.292 57 I C 0.809 176.951 176.117 0.042 0.000 0.991 57 I CA -0.847 60.475 61.300 0.037 0.000 1.227 57 I CB 1.533 39.553 38.000 0.033 0.000 1.366 57 I HN 0.094 nan 8.210 nan 0.000 0.466 58 K N 6.634 127.061 120.400 0.044 0.000 2.412 58 K HA 0.316 4.632 4.320 -0.006 0.000 0.281 58 K C -0.779 175.848 176.600 0.046 0.000 1.027 58 K CA -0.243 56.068 56.287 0.039 0.000 0.989 58 K CB 0.760 33.291 32.500 0.051 0.000 0.935 58 K HN 0.507 nan 8.250 nan 0.000 0.475 59 V N 1.273 121.206 119.914 0.032 0.000 2.735 59 V HA 0.648 4.765 4.120 -0.006 0.000 0.310 59 V C -0.998 175.105 176.094 0.016 0.000 1.061 59 V CA -0.868 61.460 62.300 0.048 0.000 0.913 59 V CB 1.970 33.863 31.823 0.116 0.000 1.005 59 V HN 0.430 nan 8.190 nan 0.000 0.428 60 V N 3.681 123.610 119.914 0.025 0.000 2.409 60 V HA 0.516 4.632 4.120 -0.006 0.000 0.290 60 V C -0.246 175.848 176.094 -0.001 0.000 1.017 60 V CA -0.171 62.129 62.300 0.001 0.000 0.841 60 V CB 1.239 33.064 31.823 0.004 0.000 1.003 60 V HN 1.155 nan 8.190 nan 0.000 0.426 61 C N 3.064 122.369 119.300 0.009 0.000 2.507 61 C HA 0.841 5.297 4.460 -0.006 0.000 0.319 61 C C 1.310 176.282 174.990 -0.030 0.000 1.208 61 C CA 0.388 59.418 59.018 0.019 0.000 1.619 61 C CB 0.895 28.725 27.740 0.150 0.000 2.230 61 C HN 1.267 nan 8.230 nan 0.000 0.492 62 G N 2.262 111.010 108.800 -0.087 0.000 2.195 62 G HA2 -0.124 3.833 3.960 -0.006 0.000 0.246 62 G HA3 -0.124 3.833 3.960 -0.006 0.000 0.246 62 G C -0.014 174.794 174.900 -0.152 0.000 0.984 62 G CA 0.600 45.650 45.100 -0.084 0.000 0.633 62 G HN 1.644 nan 8.290 nan 0.000 0.525 63 S N -0.942 114.607 115.700 -0.251 0.000 2.596 63 S HA 0.704 5.170 4.470 -0.006 0.000 0.270 63 S C -1.187 173.162 174.600 -0.419 0.000 1.155 63 S CA -0.793 57.250 58.200 -0.262 0.000 0.827 63 S CB 1.866 65.004 63.200 -0.102 0.000 1.130 63 S HN 0.463 nan 8.310 nan 0.000 0.467 64 H N 1.844 120.909 119.070 -0.009 0.000 2.541 64 H HA 0.433 4.985 4.556 -0.006 0.000 0.246 64 H C -2.647 172.672 175.328 -0.015 0.000 1.341 64 H CA -1.309 54.727 56.048 -0.020 0.000 1.469 64 H CB 0.743 30.487 29.762 -0.031 0.000 1.472 64 H HN 0.508 nan 8.280 nan 0.000 0.503 65 P HA 0.133 nan 4.420 nan 0.000 0.281 65 P C 1.194 178.525 177.300 0.052 0.000 1.286 65 P CA -0.399 62.732 63.100 0.052 0.000 0.772 65 P CB 1.311 33.032 31.700 0.034 0.000 0.862 66 L N 2.229 123.477 121.223 0.042 0.000 2.187 66 L HA -0.229 4.108 4.340 -0.006 0.000 0.213 66 L C 1.833 178.728 176.870 0.041 0.000 1.100 66 L CA 1.591 56.449 54.840 0.031 0.000 0.765 66 L CB -0.722 41.349 42.059 0.019 0.000 0.904 66 L HN 0.326 nan 8.230 nan 0.000 0.437 67 E N 0.091 120.317 120.200 0.043 0.000 2.265 67 E HA -0.229 4.117 4.350 -0.006 0.000 0.196 67 E C 1.962 178.610 176.600 0.080 0.000 0.996 67 E CA 0.621 57.051 56.400 0.050 0.000 0.832 67 E CB -0.332 29.391 29.700 0.037 0.000 0.756 67 E HN 0.210 nan 8.360 nan 0.000 0.491 68 L N 0.329 121.610 121.223 0.097 0.000 2.081 68 L HA -0.140 4.196 4.340 -0.006 0.000 0.212 68 L C 1.658 178.690 176.870 0.270 0.000 1.080 68 L CA 1.619 56.564 54.840 0.175 0.000 0.754 68 L CB -0.204 41.934 42.059 0.131 0.000 0.893 68 L HN 0.192 nan 8.230 nan 0.000 0.433 69 L N -0.840 120.480 121.223 0.161 0.000 2.599 69 L HA -0.041 4.295 4.340 -0.006 0.000 0.230 69 L C 1.369 178.333 176.870 0.157 0.000 1.141 69 L CA 0.006 54.953 54.840 0.178 0.000 0.877 69 L CB -0.492 41.605 42.059 0.064 0.000 1.009 69 L HN 0.204 nan 8.230 nan 0.000 0.447 70 D N -0.023 120.450 120.400 0.122 0.000 2.289 70 D HA -0.022 4.614 4.640 -0.006 0.000 0.207 70 D C 0.772 177.104 176.300 0.052 0.000 0.966 70 D CA 0.401 54.444 54.000 0.071 0.000 0.868 70 D CB 0.215 41.042 40.800 0.045 0.000 0.943 70 D HN 0.421 nan 8.370 nan 0.000 0.514 71 E N 0.851 121.091 120.200 0.066 0.000 2.410 71 E HA -0.010 4.336 4.350 -0.006 0.000 0.255 71 E C -0.092 176.428 176.600 -0.133 0.000 1.194 71 E CA -0.139 56.210 56.400 -0.084 0.000 0.955 71 E CB 0.515 30.077 29.700 -0.230 0.000 0.988 71 E HN -0.148 nan 8.360 nan 0.000 0.461 72 D N 1.123 121.379 120.400 -0.241 0.000 2.767 72 D HA 0.045 4.681 4.640 -0.006 0.000 0.231 72 D C -1.241 174.925 176.300 -0.223 0.000 1.105 72 D CA -0.057 53.841 54.000 -0.170 0.000 1.024 72 D CB -0.784 39.937 40.800 -0.132 0.000 1.123 72 D HN 0.146 nan 8.370 nan 0.000 0.470 73 F N 0.452 120.405 119.950 0.006 0.000 2.427 73 F HA 0.152 4.675 4.527 -0.006 0.000 0.352 73 F C 1.512 177.296 175.800 -0.026 0.000 1.100 73 F CA -0.789 57.222 58.000 0.019 0.000 1.191 73 F CB 1.032 40.050 39.000 0.029 0.000 1.128 73 F HN 0.251 nan 8.300 nan 0.000 0.533 74 C N 2.515 121.917 119.300 0.169 0.000 2.780 74 C HA 0.248 4.705 4.460 -0.006 0.000 0.267 74 C C -0.130 174.555 174.990 -0.509 0.000 1.266 74 C CA -0.132 58.796 59.018 -0.150 0.000 1.709 74 C CB -1.411 26.248 27.740 -0.135 0.000 1.975 74 C HN 0.695 nan 8.230 nan 0.000 0.582 78 K N 3.207 123.582 120.400 -0.041 0.000 2.138 78 K HA 0.569 4.885 4.320 -0.006 0.000 0.263 78 K C 0.045 176.615 176.600 -0.051 0.000 0.965 78 K CA -0.732 55.507 56.287 -0.079 0.000 0.868 78 K CB 1.931 34.344 32.500 -0.144 0.000 1.083 78 K HN 0.323 nan 8.250 nan 0.000 0.443 79 N N 2.968 121.630 118.700 -0.063 0.000 2.359 79 N HA -0.008 4.728 4.740 -0.006 0.000 0.261 79 N C -1.875 173.634 175.510 -0.000 0.000 1.267 79 N CA -1.601 51.426 53.050 -0.039 0.000 0.864 79 N CB 0.717 39.171 38.487 -0.056 0.000 1.063 79 N HN 0.416 nan 8.380 nan 0.000 0.474 80 P HA -0.056 nan 4.420 nan 0.000 0.216 80 P C 0.999 178.363 177.300 0.107 0.000 1.150 80 P CA 1.341 64.523 63.100 0.136 0.000 0.837 80 P CB -0.018 31.796 31.700 0.189 0.000 0.786 81 G N -0.705 108.137 108.800 0.069 0.000 2.559 81 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.216 81 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.216 81 G C 0.597 175.478 174.900 -0.031 0.000 1.126 81 G CA -0.126 44.925 45.100 -0.082 0.000 0.778 81 G HN 0.248 nan 8.290 nan 0.000 0.543 82 I N 2.458 123.005 120.570 -0.038 0.000 2.662 82 I HA 0.090 4.256 4.170 -0.006 0.000 0.285 82 I C -1.925 174.053 176.117 -0.233 0.000 1.161 82 I CA -1.594 59.626 61.300 -0.133 0.000 1.415 82 I CB 0.950 38.837 38.000 -0.189 0.000 1.385 82 I HN -0.036 nan 8.210 nan 0.000 0.552 83 P HA 0.018 nan 4.420 nan 0.000 0.272 83 P C -0.118 176.918 177.300 -0.440 0.000 1.230 83 P CA -0.065 62.658 63.100 -0.629 0.000 0.788 83 P CB 0.378 31.782 31.700 -0.494 0.000 0.949 84 Y N 0.610 120.609 120.300 -0.502 0.000 2.616 84 Y HA -0.098 4.449 4.550 -0.006 0.000 0.296 84 Y C 1.921 177.703 175.900 -0.197 0.000 1.154 84 Y CA 0.963 58.900 58.100 -0.272 0.000 1.325 84 Y CB -0.794 37.542 38.460 -0.207 0.000 1.007 84 Y HN 0.398 nan 8.280 nan 0.000 0.542 85 N N -0.367 118.264 118.700 -0.114 0.000 2.398 85 N HA -0.109 4.628 4.740 -0.006 0.000 0.188 85 N C -0.016 175.422 175.510 -0.120 0.000 1.122 85 N CA 0.116 53.109 53.050 -0.094 0.000 0.866 85 N CB -0.617 37.818 38.487 -0.086 0.000 0.970 85 N HN 0.239 nan 8.380 nan 0.000 0.462 86 N N 1.885 120.480 118.700 -0.175 0.000 2.454 86 N HA 0.073 4.809 4.740 -0.006 0.000 0.260 86 N C -2.218 173.197 175.510 -0.159 0.000 1.218 86 N CA -0.796 52.141 53.050 -0.188 0.000 0.904 86 N CB 0.969 39.302 38.487 -0.257 0.000 1.065 86 N HN 0.055 nan 8.380 nan 0.000 0.462 90 K N 1.104 121.452 120.400 -0.086 0.000 2.063 90 K HA -0.228 4.088 4.320 -0.006 0.000 0.208 90 K C 1.984 178.570 176.600 -0.024 0.000 1.048 90 K CA 2.192 58.458 56.287 -0.036 0.000 0.928 90 K CB -0.101 32.377 32.500 -0.036 0.000 0.713 90 K HN 0.419 nan 8.250 nan 0.000 0.442 91 K N 0.761 121.140 120.400 -0.035 0.000 2.057 91 K HA -0.094 4.222 4.320 -0.006 0.000 0.206 91 K C 2.146 178.739 176.600 -0.011 0.000 1.050 91 K CA 1.062 57.339 56.287 -0.018 0.000 0.935 91 K CB -0.084 32.407 32.500 -0.015 0.000 0.715 91 K HN 0.127 nan 8.250 nan 0.000 0.439 92 A N 1.441 124.245 122.820 -0.027 0.000 1.917 92 A HA -0.178 4.138 4.320 -0.006 0.000 0.219 92 A C 2.095 179.683 177.584 0.006 0.000 1.182 92 A CA 1.557 53.585 52.037 -0.015 0.000 0.633 92 A CB -0.723 18.253 19.000 -0.041 0.000 0.819 92 A HN 0.328 nan 8.150 nan 0.000 0.448 93 L N -0.961 120.269 121.223 0.012 0.000 2.046 93 L HA -0.208 4.128 4.340 -0.006 0.000 0.208 93 L C 2.580 179.464 176.870 0.023 0.000 1.077 93 L CA 1.682 56.541 54.840 0.031 0.000 0.747 93 L CB -0.706 41.384 42.059 0.051 0.000 0.896 93 L HN 0.464 nan 8.230 nan 0.000 0.432 94 E N 0.097 120.306 120.200 0.015 0.000 2.118 94 E HA -0.201 4.145 4.350 -0.006 0.000 0.195 94 E C 1.735 178.343 176.600 0.013 0.000 0.992 94 E CA 0.940 57.348 56.400 0.013 0.000 0.804 94 E CB 0.050 29.755 29.700 0.009 0.000 0.741 94 E HN 0.258 nan 8.360 nan 0.000 0.458 95 K N 0.360 120.769 120.400 0.015 0.000 2.487 95 K HA 0.019 4.336 4.320 -0.006 0.000 0.192 95 K C 0.024 176.632 176.600 0.013 0.000 1.027 95 K CA 0.219 56.517 56.287 0.018 0.000 1.054 95 K CB 0.350 32.867 32.500 0.029 0.000 0.824 95 K HN 0.192 nan 8.250 nan 0.000 0.510 96 Q N 0.166 119.973 119.800 0.012 0.000 2.481 96 Q HA -0.190 4.146 4.340 -0.006 0.000 0.272 96 Q C -0.601 175.396 176.000 -0.005 0.000 1.157 96 Q CA 0.509 56.316 55.803 0.007 0.000 0.935 96 Q CB -1.849 26.890 28.738 0.001 0.000 1.338 96 Q HN 0.352 nan 8.270 nan 0.000 0.494 97 I N 1.488 122.061 120.570 0.004 0.000 2.325 97 I HA 0.212 4.378 4.170 -0.006 0.000 0.291 97 I C -1.851 174.273 176.117 0.011 0.000 1.019 97 I CA -2.085 59.211 61.300 -0.007 0.000 1.302 97 I CB 0.753 38.768 38.000 0.025 0.000 1.401 97 I HN -0.168 nan 8.210 nan 0.000 0.485 98 P HA 0.026 nan 4.420 nan 0.000 0.264 98 P C -0.772 176.611 177.300 0.138 0.000 1.193 98 P CA -0.007 63.144 63.100 0.085 0.000 0.763 98 P CB 0.519 32.293 31.700 0.122 0.000 0.810 99 V N 5.714 125.710 119.914 0.138 0.000 2.328 99 V HA 0.335 4.451 4.120 -0.006 0.000 0.278 99 V C 0.274 176.465 176.094 0.162 0.000 1.021 99 V CA -0.211 62.163 62.300 0.124 0.000 0.838 99 V CB 0.564 32.448 31.823 0.102 0.000 0.999 99 V HN 0.398 nan 8.190 nan 0.000 0.447 100 L N 3.991 125.304 121.223 0.150 0.000 2.301 100 L HA 0.750 5.087 4.340 -0.006 0.000 0.264 100 L C 0.483 177.410 176.870 0.095 0.000 1.016 100 L CA -0.595 54.331 54.840 0.143 0.000 0.821 100 L CB 2.764 44.925 42.059 0.170 0.000 1.346 100 L HN 0.687 nan 8.230 nan 0.000 0.429 101 T N -3.368 111.234 114.554 0.079 0.000 2.944 101 T HA 0.259 4.605 4.350 -0.006 0.000 0.284 101 T C 0.548 175.266 174.700 0.030 0.000 1.010 101 T CA -0.611 61.517 62.100 0.046 0.000 1.025 101 T CB 1.621 70.516 68.868 0.045 0.000 1.079 101 T HN 0.672 nan 8.240 nan 0.000 0.516 102 E N 0.406 120.615 120.200 0.015 0.000 2.478 102 E HA -0.013 4.334 4.350 -0.006 0.000 0.198 102 E C 1.645 178.273 176.600 0.046 0.000 1.046 102 E CA 0.473 56.880 56.400 0.011 0.000 0.870 102 E CB -0.797 28.896 29.700 -0.011 0.000 0.818 102 E HN 0.382 nan 8.360 nan 0.000 0.527 103 V N 0.567 120.502 119.914 0.035 0.000 2.515 103 V HA -0.258 3.858 4.120 -0.006 0.000 0.250 103 V C 2.250 178.471 176.094 0.212 0.000 1.058 103 V CA 2.288 64.633 62.300 0.075 0.000 1.064 103 V CB -0.126 31.638 31.823 -0.099 0.000 0.675 103 V HN 0.373 nan 8.190 nan 0.000 0.461 104 E N 0.059 120.346 120.200 0.145 0.000 2.051 104 E HA -0.233 4.113 4.350 -0.006 0.000 0.192 104 E C 1.960 178.728 176.600 0.280 0.000 0.991 104 E CA 1.991 58.554 56.400 0.271 0.000 0.799 104 E CB -0.560 29.247 29.700 0.179 0.000 0.748 104 E HN 0.514 nan 8.360 nan 0.000 0.449 105 L N 0.452 121.765 121.223 0.149 0.000 2.012 105 L HA -0.095 4.241 4.340 -0.006 0.000 0.210 105 L C 2.230 179.157 176.870 0.095 0.000 1.073 105 L CA 2.446 57.327 54.840 0.068 0.000 0.748 105 L CB -1.102 40.909 42.059 -0.080 0.000 0.891 105 L HN 0.211 nan 8.230 nan 0.000 0.431 106 A N -1.383 121.514 122.820 0.129 0.000 1.902 106 A HA -0.295 4.021 4.320 -0.006 0.000 0.217 106 A C 2.325 180.003 177.584 0.157 0.000 1.181 106 A CA 1.800 53.913 52.037 0.127 0.000 0.623 106 A CB -1.285 17.807 19.000 0.153 0.000 0.818 106 A HN 0.674 nan 8.150 nan 0.000 0.443 107 Y N 0.619 121.018 120.300 0.165 0.000 2.165 107 Y HA -0.170 4.376 4.550 -0.006 0.000 0.286 107 Y C 1.869 177.808 175.900 0.066 0.000 1.155 107 Y CA 1.837 60.000 58.100 0.104 0.000 1.164 107 Y CB -0.303 38.248 38.460 0.152 0.000 0.978 107 Y HN 0.218 nan 8.280 nan 0.000 0.513 108 L N -0.262 120.974 121.223 0.022 0.000 2.131 108 L HA -0.152 4.184 4.340 -0.006 0.000 0.210 108 L C 2.211 179.016 176.870 -0.108 0.000 1.092 108 L CA 1.336 56.147 54.840 -0.049 0.000 0.759 108 L CB -0.576 41.576 42.059 0.155 0.000 0.903 108 L HN 0.372 nan 8.230 nan 0.000 0.435 109 V N -5.523 114.351 119.914 -0.068 0.000 3.650 109 V HA 0.142 4.258 4.120 -0.006 0.000 0.271 109 V C 1.105 177.144 176.094 -0.092 0.000 1.281 109 V CA -0.232 62.034 62.300 -0.056 0.000 1.120 109 V CB 0.264 32.076 31.823 -0.018 0.000 0.856 109 V HN 0.215 nan 8.190 nan 0.000 0.443 110 S N 1.303 116.914 115.700 -0.148 0.000 2.528 110 S HA 0.483 4.950 4.470 -0.006 0.000 0.277 110 S C 0.991 175.504 174.600 -0.144 0.000 1.297 110 S CA 0.593 58.718 58.200 -0.126 0.000 1.052 110 S CB 1.253 64.383 63.200 -0.116 0.000 0.917 110 S HN 0.859 nan 8.310 nan 0.000 0.492 111 E N 2.922 123.071 120.200 -0.086 0.000 2.481 111 E HA 0.314 4.660 4.350 -0.006 0.000 0.198 111 E C 0.503 177.071 176.600 -0.054 0.000 1.027 111 E CA -0.068 56.287 56.400 -0.075 0.000 0.900 111 E CB 0.140 29.808 29.700 -0.054 0.000 0.993 111 E HN 0.655 nan 8.360 nan 0.000 0.482 112 S N 0.112 115.787 115.700 -0.042 0.000 2.672 112 S HA 0.599 5.066 4.470 -0.006 0.000 0.276 112 S C 0.647 175.242 174.600 -0.009 0.000 1.207 112 S CA 0.038 58.228 58.200 -0.017 0.000 1.002 112 S CB 1.292 64.493 63.200 0.002 0.000 0.998 112 S HN 0.801 nan 8.310 nan 0.000 0.542 113 Q N 0.285 120.089 119.800 0.007 0.000 2.352 113 Q HA 0.525 4.862 4.340 -0.006 0.000 0.260 113 Q C -0.787 175.242 176.000 0.049 0.000 0.976 113 Q CA -0.199 55.621 55.803 0.028 0.000 0.881 113 Q CB 0.085 28.846 28.738 0.039 0.000 1.235 113 Q HN 0.570 nan 8.270 nan 0.000 0.419 114 L N 2.567 123.829 121.223 0.065 0.000 2.356 114 L HA 0.737 5.073 4.340 -0.006 0.000 0.277 114 L C -1.053 175.851 176.870 0.057 0.000 0.996 114 L CA -0.646 54.224 54.840 0.049 0.000 0.822 114 L CB 1.819 43.877 42.059 -0.002 0.000 1.256 114 L HN 0.728 nan 8.230 nan 0.000 0.413 115 I N 4.725 125.333 120.570 0.063 0.000 2.389 115 I HA 0.601 4.767 4.170 -0.006 0.000 0.288 115 I C 0.343 176.509 176.117 0.082 0.000 0.999 115 I CA -0.548 60.787 61.300 0.060 0.000 1.129 115 I CB 1.885 39.915 38.000 0.051 0.000 1.288 115 I HN 0.768 nan 8.210 nan 0.000 0.444 116 G N 6.596 115.450 108.800 0.091 0.000 2.461 116 G HA2 0.775 4.731 3.960 -0.006 0.000 0.323 116 G HA3 0.775 4.731 3.960 -0.006 0.000 0.323 116 G C -1.120 173.845 174.900 0.108 0.000 1.229 116 G CA -0.358 44.832 45.100 0.150 0.000 0.941 116 G HN 0.381 nan 8.290 nan 0.000 0.477 117 I N 1.100 121.730 120.570 0.100 0.000 2.447 117 I HA 0.547 4.713 4.170 -0.006 0.000 0.287 117 I C 0.360 176.518 176.117 0.069 0.000 1.023 117 I CA -0.306 61.039 61.300 0.075 0.000 1.083 117 I CB 2.355 40.389 38.000 0.056 0.000 1.245 117 I HN 0.492 nan 8.210 nan 0.000 0.434 118 T N 3.166 117.760 114.554 0.066 0.000 2.716 118 T HA 0.971 5.317 4.350 -0.006 0.000 0.286 118 T C -0.679 174.062 174.700 0.068 0.000 1.052 118 T CA -0.173 61.956 62.100 0.049 0.000 1.024 118 T CB 1.771 70.649 68.868 0.017 0.000 1.349 118 T HN 1.094 nan 8.240 nan 0.000 0.525 119 G N 0.274 109.109 108.800 0.059 0.000 2.333 119 G HA2 0.211 4.167 3.960 -0.006 0.000 0.330 119 G HA3 0.211 4.167 3.960 -0.006 0.000 0.330 119 G C 0.515 175.494 174.900 0.133 0.000 1.465 119 G CA 0.307 45.463 45.100 0.093 0.000 0.996 119 G HN 0.660 nan 8.290 nan 0.000 0.655 120 S N -0.108 115.701 115.700 0.182 0.000 2.368 120 S HA 0.021 4.488 4.470 -0.006 0.000 0.224 120 S C 0.984 175.678 174.600 0.156 0.000 1.029 120 S CA 1.978 60.324 58.200 0.243 0.000 0.988 120 S CB -0.339 63.025 63.200 0.274 0.000 0.838 120 S HN 1.171 nan 8.310 nan 0.000 0.462 121 N N -2.446 116.332 118.700 0.130 0.000 2.732 121 N HA 0.549 5.285 4.740 -0.006 0.000 0.259 121 N C 0.193 175.769 175.510 0.109 0.000 1.402 121 N CA -0.245 52.866 53.050 0.102 0.000 0.829 121 N CB 0.842 39.374 38.487 0.075 0.000 1.495 121 N HN 0.068 nan 8.380 nan 0.000 0.511 122 G N -0.874 107.987 108.800 0.101 0.000 2.176 122 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.253 122 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.253 122 G C 0.634 175.575 174.900 0.069 0.000 0.979 122 G CA 0.670 45.828 45.100 0.097 0.000 0.641 122 G HN 0.623 nan 8.290 nan 0.000 0.530 123 K N -0.351 120.093 120.400 0.073 0.000 2.026 123 K HA -0.036 4.280 4.320 -0.006 0.000 0.208 123 K C 2.603 179.240 176.600 0.061 0.000 1.048 123 K CA 1.822 58.147 56.287 0.063 0.000 0.929 123 K CB -0.359 32.180 32.500 0.065 0.000 0.713 123 K HN 0.344 nan 8.250 nan 0.000 0.439 124 T N 0.686 115.285 114.554 0.075 0.000 2.777 124 T HA -0.104 4.243 4.350 -0.006 0.000 0.266 124 T C 1.967 176.725 174.700 0.097 0.000 1.040 124 T CA 1.666 63.821 62.100 0.092 0.000 1.141 124 T CB -0.304 68.625 68.868 0.101 0.000 0.868 124 T HN 0.255 nan 8.240 nan 0.000 0.444 125 T N 1.739 116.346 114.554 0.089 0.000 2.746 125 T HA -0.099 4.247 4.350 -0.006 0.000 0.267 125 T C 2.285 176.951 174.700 -0.056 0.000 1.039 125 T CA 1.562 63.708 62.100 0.076 0.000 1.142 125 T CB -0.595 68.314 68.868 0.069 0.000 0.866 125 T HN 0.383 nan 8.240 nan 0.000 0.444 126 T N 1.739 116.259 114.554 -0.057 0.000 2.737 126 T HA -0.093 4.254 4.350 -0.006 0.000 0.265 126 T C 2.309 176.962 174.700 -0.079 0.000 1.038 126 T CA 1.568 63.600 62.100 -0.113 0.000 1.144 126 T CB -0.649 68.166 68.868 -0.087 0.000 0.866 126 T HN 0.393 nan 8.240 nan 0.000 0.434 127 T N 2.082 116.630 114.554 -0.010 0.000 2.746 127 T HA -0.055 4.291 4.350 -0.006 0.000 0.267 127 T C 1.381 176.098 174.700 0.028 0.000 1.039 127 T CA 1.024 63.135 62.100 0.020 0.000 1.142 127 T CB -0.493 68.409 68.868 0.057 0.000 0.866 127 T HN 0.390 nan 8.240 nan 0.000 0.444 131 A N 1.013 123.839 122.820 0.009 0.000 1.933 131 A HA -0.159 4.157 4.320 -0.006 0.000 0.218 131 A C 1.937 179.543 177.584 0.037 0.000 1.175 131 A CA 2.094 54.151 52.037 0.033 0.000 0.628 131 A CB -0.475 18.559 19.000 0.057 0.000 0.814 131 A HN 0.519 nan 8.150 nan 0.000 0.444 132 E N -0.418 119.815 120.200 0.054 0.000 2.072 132 E HA -0.115 4.231 4.350 -0.006 0.000 0.191 132 E C 2.003 178.621 176.600 0.030 0.000 0.985 132 E CA 1.280 57.721 56.400 0.068 0.000 0.801 132 E CB -0.228 29.560 29.700 0.147 0.000 0.750 132 E HN 0.411 nan 8.360 nan 0.000 0.452 133 V N 1.643 121.556 119.914 -0.003 0.000 2.358 133 V HA -0.245 3.872 4.120 -0.006 0.000 0.246 133 V C 2.331 178.409 176.094 -0.027 0.000 1.047 133 V CA 1.363 63.645 62.300 -0.029 0.000 1.035 133 V CB -0.433 31.348 31.823 -0.070 0.000 0.658 133 V HN 0.269 nan 8.190 nan 0.000 0.452 134 L N 0.026 121.235 121.223 -0.022 0.000 2.012 134 L HA -0.232 4.104 4.340 -0.006 0.000 0.210 134 L C 2.281 179.149 176.870 -0.004 0.000 1.073 134 L CA 2.225 57.056 54.840 -0.015 0.000 0.748 134 L CB -0.891 41.165 42.059 -0.005 0.000 0.891 134 L HN 0.432 nan 8.230 nan 0.000 0.431 135 N N -0.042 118.662 118.700 0.008 0.000 2.120 135 N HA -0.162 4.574 4.740 -0.006 0.000 0.188 135 N C 1.875 177.388 175.510 0.006 0.000 1.024 135 N CA 1.186 54.243 53.050 0.012 0.000 0.852 135 N CB -0.189 38.312 38.487 0.023 0.000 1.003 135 N HN 0.317 nan 8.380 nan 0.000 0.424 136 A N 0.345 123.168 122.820 0.003 0.000 2.015 136 A HA 0.037 4.353 4.320 -0.006 0.000 0.219 136 A C 2.101 179.679 177.584 -0.010 0.000 1.163 136 A CA 1.483 53.519 52.037 -0.001 0.000 0.646 136 A CB -0.653 18.347 19.000 -0.001 0.000 0.806 136 A HN 0.387 nan 8.150 nan 0.000 0.448 137 G N -2.115 106.676 108.800 -0.015 0.000 3.141 137 G HA2 0.384 4.340 3.960 -0.006 0.000 0.218 137 G HA3 0.384 4.340 3.960 -0.006 0.000 0.218 137 G C 1.050 175.941 174.900 -0.015 0.000 1.170 137 G CA 0.444 45.531 45.100 -0.021 0.000 0.769 137 G HN 1.572 nan 8.290 nan 0.000 0.546 138 G N -0.912 107.883 108.800 -0.009 0.000 2.141 138 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.242 138 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.242 138 G C 0.294 175.192 174.900 -0.003 0.000 0.982 138 G CA 0.303 45.400 45.100 -0.005 0.000 0.662 138 G HN 0.599 nan 8.290 nan 0.000 0.527 139 Q N -0.986 118.812 119.800 -0.003 0.000 2.166 139 Q HA 0.726 5.062 4.340 -0.006 0.000 0.226 139 Q C 0.256 176.261 176.000 0.008 0.000 0.989 139 Q CA -0.747 55.057 55.803 0.002 0.000 0.966 139 Q CB 0.907 29.645 28.738 0.000 0.000 1.173 139 Q HN 0.306 nan 8.270 nan 0.000 0.509 140 R N -0.025 120.483 120.500 0.013 0.000 2.415 140 R HA 0.359 4.696 4.340 -0.006 0.000 0.292 140 R C -0.653 175.663 176.300 0.027 0.000 1.295 140 R CA -0.350 55.761 56.100 0.019 0.000 1.137 140 R CB 1.272 31.581 30.300 0.015 0.000 1.135 140 R HN 0.616 nan 8.270 nan 0.000 0.560 141 G N 2.968 111.787 108.800 0.032 0.000 2.325 141 G HA2 0.467 4.423 3.960 -0.006 0.000 0.298 141 G HA3 0.467 4.423 3.960 -0.006 0.000 0.298 141 G C -0.392 174.543 174.900 0.058 0.000 1.134 141 G CA -0.484 44.641 45.100 0.042 0.000 0.876 141 G HN 0.329 nan 8.290 nan 0.000 0.452 142 L N 3.060 124.325 121.223 0.070 0.000 2.319 142 L HA 0.355 4.691 4.340 -0.006 0.000 0.281 142 L C 0.131 177.069 176.870 0.113 0.000 1.005 142 L CA -0.732 54.166 54.840 0.096 0.000 0.828 142 L CB 1.843 43.957 42.059 0.092 0.000 1.227 142 L HN 0.285 nan 8.230 nan 0.000 0.415 143 L N 3.576 124.873 121.223 0.124 0.000 2.453 143 L HA 0.493 4.830 4.340 -0.006 0.000 0.272 143 L C 0.447 177.407 176.870 0.150 0.000 1.182 143 L CA 0.279 55.188 54.840 0.116 0.000 0.858 143 L CB 0.806 42.916 42.059 0.084 0.000 1.120 143 L HN 0.801 nan 8.230 nan 0.000 0.474 144 A N 2.065 124.965 122.820 0.134 0.000 2.602 144 A HA 0.843 5.159 4.320 -0.006 0.000 0.290 144 A C 0.067 177.732 177.584 0.135 0.000 1.114 144 A CA 0.144 52.273 52.037 0.154 0.000 0.683 144 A CB 1.303 20.397 19.000 0.157 0.000 1.281 144 A HN 0.970 nan 8.150 nan 0.000 0.416 145 G N 0.725 109.607 108.800 0.137 0.000 2.669 145 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.250 145 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.250 145 G C 0.368 175.340 174.900 0.119 0.000 1.247 145 G CA 0.531 45.704 45.100 0.122 0.000 0.958 145 G HN 1.091 nan 8.290 nan 0.000 0.559 146 N N 1.719 120.492 118.700 0.121 0.000 2.398 146 N HA 0.224 4.961 4.740 -0.006 0.000 0.188 146 N C 1.020 176.658 175.510 0.213 0.000 1.122 146 N CA 1.343 54.487 53.050 0.158 0.000 0.866 146 N CB -0.064 38.498 38.487 0.125 0.000 0.970 146 N HN 0.887 nan 8.380 nan 0.000 0.462 147 I N -5.961 114.702 120.570 0.154 0.000 3.145 147 I HA 0.764 4.930 4.170 -0.006 0.000 0.313 147 I C 1.078 177.193 176.117 -0.004 0.000 1.122 147 I CA -0.820 60.556 61.300 0.127 0.000 0.987 147 I CB 1.910 40.016 38.000 0.177 0.000 1.236 147 I HN 0.048 nan 8.210 nan 0.000 0.453 148 G N 2.220 110.926 108.800 -0.157 0.000 3.031 148 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.289 148 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.289 148 G C -0.510 173.944 174.900 -0.743 0.000 1.393 148 G CA 0.445 45.352 45.100 -0.322 0.000 1.010 148 G HN 0.803 nan 8.290 nan 0.000 0.579 149 F N 1.869 121.816 119.950 -0.004 0.000 2.626 149 F HA 0.647 5.170 4.527 -0.006 0.000 0.311 149 F C -2.273 173.540 175.800 0.021 0.000 1.088 149 F CA -1.794 56.200 58.000 -0.010 0.000 0.949 149 F CB 1.984 40.983 39.000 -0.002 0.000 1.322 149 F HN 0.203 nan 8.300 nan 0.000 0.461 150 P HA 0.029 nan 4.420 nan 0.000 0.266 150 P C 0.109 177.492 177.300 0.139 0.000 1.193 150 P CA 0.381 63.565 63.100 0.140 0.000 0.770 150 P CB 0.689 32.447 31.700 0.098 0.000 0.836 151 A N 2.615 125.508 122.820 0.120 0.000 1.908 151 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 151 A C 2.130 179.768 177.584 0.090 0.000 1.181 151 A CA 2.126 54.237 52.037 0.124 0.000 0.627 151 A CB -1.551 17.537 19.000 0.147 0.000 0.818 151 A HN 0.536 nan 8.150 nan 0.000 0.445 152 S N -1.055 114.683 115.700 0.062 0.000 2.474 152 S HA -0.091 4.375 4.470 -0.006 0.000 0.235 152 S C 1.788 176.393 174.600 0.008 0.000 0.997 152 S CA 1.143 59.358 58.200 0.025 0.000 0.949 152 S CB -0.083 63.115 63.200 -0.003 0.000 0.766 152 S HN 0.750 nan 8.310 nan 0.000 0.517 153 E N 0.774 120.988 120.200 0.024 0.000 2.060 153 E HA -0.054 4.293 4.350 -0.006 0.000 0.189 153 E C 1.843 178.420 176.600 -0.038 0.000 0.974 153 E CA 0.716 57.109 56.400 -0.011 0.000 0.808 153 E CB 0.086 29.794 29.700 0.014 0.000 0.768 153 E HN 0.251 nan 8.360 nan 0.000 0.453 154 V N 1.511 121.433 119.914 0.014 0.000 2.407 154 V HA -0.229 3.887 4.120 -0.006 0.000 0.248 154 V C 2.582 178.675 176.094 -0.002 0.000 1.055 154 V CA 1.621 63.925 62.300 0.006 0.000 1.049 154 V CB -0.400 31.484 31.823 0.102 0.000 0.662 154 V HN 0.403 nan 8.190 nan 0.000 0.455 155 V N -1.429 118.494 119.914 0.015 0.000 2.594 155 V HA -0.297 3.819 4.120 -0.006 0.000 0.253 155 V C 2.096 178.180 176.094 -0.016 0.000 1.069 155 V CA 1.860 64.164 62.300 0.007 0.000 1.082 155 V CB -1.093 30.739 31.823 0.015 0.000 0.680 155 V HN 0.579 nan 8.190 nan 0.000 0.469 156 Q N 0.834 120.617 119.800 -0.028 0.000 2.230 156 Q HA 0.108 4.445 4.340 -0.006 0.000 0.202 156 Q C 2.299 178.273 176.000 -0.044 0.000 0.963 156 Q CA 1.546 57.326 55.803 -0.038 0.000 0.866 156 Q CB -0.242 28.469 28.738 -0.045 0.000 0.931 156 Q HN 0.782 nan 8.270 nan 0.000 0.452 157 A N 0.532 123.321 122.820 -0.052 0.000 2.115 157 A HA 0.396 4.713 4.320 -0.006 0.000 0.211 157 A C 0.998 178.562 177.584 -0.033 0.000 1.169 157 A CA 0.279 52.284 52.037 -0.054 0.000 0.787 157 A CB 0.208 19.157 19.000 -0.085 0.000 0.858 157 A HN 0.259 nan 8.150 nan 0.000 0.474 158 A N 0.891 123.698 122.820 -0.023 0.000 2.316 158 A HA 0.569 4.885 4.320 -0.006 0.000 0.284 158 A C 0.081 177.657 177.584 -0.014 0.000 1.115 158 A CA -0.122 51.909 52.037 -0.010 0.000 0.812 158 A CB 0.148 19.150 19.000 0.004 0.000 1.064 158 A HN 0.665 nan 8.150 nan 0.000 0.489 159 N N -0.444 118.249 118.700 -0.012 0.000 3.201 159 N HA 0.274 5.010 4.740 -0.006 0.000 0.344 159 N C 0.234 175.735 175.510 -0.015 0.000 1.465 159 N CA -0.081 52.959 53.050 -0.016 0.000 0.731 159 N CB 0.342 38.819 38.487 -0.015 0.000 1.677 159 N HN 0.474 nan 8.380 nan 0.000 0.631 160 D N -1.995 118.394 120.400 -0.019 0.000 2.350 160 D HA -0.128 4.509 4.640 -0.006 0.000 0.216 160 D C 1.022 177.314 176.300 -0.014 0.000 0.968 160 D CA 1.289 55.276 54.000 -0.020 0.000 0.894 160 D CB -0.292 40.493 40.800 -0.025 0.000 0.909 160 D HN 0.664 nan 8.370 nan 0.000 0.520 161 K N 0.378 120.772 120.400 -0.010 0.000 2.379 161 K HA 0.050 4.366 4.320 -0.006 0.000 0.194 161 K C 0.709 177.309 176.600 0.001 0.000 1.031 161 K CA 0.361 56.645 56.287 -0.005 0.000 1.037 161 K CB -0.106 32.391 32.500 -0.005 0.000 0.824 161 K HN 0.175 nan 8.250 nan 0.000 0.516 162 D N 0.100 120.502 120.400 0.003 0.000 2.229 162 D HA 0.324 4.960 4.640 -0.006 0.000 0.249 162 D C -0.706 175.605 176.300 0.018 0.000 1.027 162 D CA -0.013 53.995 54.000 0.012 0.000 0.923 162 D CB 1.803 42.611 40.800 0.014 0.000 1.174 162 D HN 0.088 nan 8.370 nan 0.000 0.443 163 T N 1.391 115.962 114.554 0.028 0.000 2.786 163 T HA 0.384 4.730 4.350 -0.006 0.000 0.283 163 T C 0.272 175.002 174.700 0.050 0.000 0.992 163 T CA -0.618 61.505 62.100 0.039 0.000 0.954 163 T CB 0.601 69.493 68.868 0.039 0.000 0.934 163 T HN 0.058 nan 8.240 nan 0.000 0.440 164 L N 3.764 125.022 121.223 0.059 0.000 2.319 164 L HA 0.538 4.874 4.340 -0.006 0.000 0.280 164 L C 0.144 177.064 176.870 0.083 0.000 1.099 164 L CA -0.602 54.285 54.840 0.078 0.000 0.828 164 L CB 0.411 42.525 42.059 0.091 0.000 1.150 164 L HN 0.327 nan 8.230 nan 0.000 0.442 168 L N 2.863 124.116 121.223 0.050 0.000 2.386 168 L HA 0.570 4.906 4.340 -0.006 0.000 0.271 168 L C -0.011 176.842 176.870 -0.028 0.000 0.993 168 L CA -0.805 54.038 54.840 0.005 0.000 0.819 168 L CB 2.079 44.131 42.059 -0.012 0.000 1.294 168 L HN 0.605 nan 8.230 nan 0.000 0.414 169 S N -0.547 115.114 115.700 -0.067 0.000 2.654 169 S HA 0.269 4.735 4.470 -0.006 0.000 0.283 169 S C 1.085 175.608 174.600 -0.127 0.000 1.180 169 S CA -0.074 58.036 58.200 -0.151 0.000 1.021 169 S CB 1.697 64.733 63.200 -0.272 0.000 1.018 169 S HN 0.724 nan 8.310 nan 0.000 0.532 170 S N 0.997 116.600 115.700 -0.162 0.000 2.400 170 S HA -0.146 4.320 4.470 -0.006 0.000 0.232 170 S C 1.393 176.112 174.600 0.200 0.000 1.025 170 S CA 0.956 59.151 58.200 -0.007 0.000 0.993 170 S CB -0.972 62.286 63.200 0.098 0.000 0.808 170 S HN 0.650 nan 8.310 nan 0.000 0.478 171 F N 2.127 122.044 119.950 -0.054 0.000 2.146 171 F HA 0.071 4.594 4.527 -0.006 0.000 0.298 171 F C 2.872 178.694 175.800 0.037 0.000 1.096 171 F CA 0.579 58.511 58.000 -0.113 0.000 1.275 171 F CB -1.464 37.340 39.000 -0.327 0.000 1.008 171 F HN 0.289 nan 8.300 nan 0.000 0.480 172 Q N 0.019 119.913 119.800 0.158 0.000 2.124 172 Q HA -0.086 4.250 4.340 -0.006 0.000 0.202 172 Q C 0.997 176.996 176.000 -0.002 0.000 0.977 172 Q CA 0.658 56.494 55.803 0.055 0.000 0.850 172 Q CB -0.160 28.557 28.738 -0.034 0.000 0.901 172 Q HN 0.315 nan 8.270 nan 0.000 0.429 176 V N -3.846 116.083 119.914 0.026 0.000 2.881 176 V HA 1.047 5.163 4.120 -0.006 0.000 0.316 176 V C 0.284 176.421 176.094 0.071 0.000 1.070 176 V CA 0.305 62.617 62.300 0.021 0.000 0.976 176 V CB 1.261 33.033 31.823 -0.086 0.000 1.038 176 V HN 0.530 nan 8.190 nan 0.000 0.446 177 K N 0.334 120.797 120.400 0.105 0.000 2.763 177 K HA 0.348 4.664 4.320 -0.006 0.000 0.207 177 K C 1.396 178.044 176.600 0.081 0.000 1.532 177 K CA 0.570 56.914 56.287 0.096 0.000 1.059 177 K CB -0.674 31.901 32.500 0.124 0.000 1.854 177 K HN 0.664 nan 8.250 nan 0.000 0.497 178 E N -0.102 120.166 120.200 0.113 0.000 2.400 178 E HA 0.170 4.516 4.350 -0.006 0.000 0.195 178 E C -0.067 176.400 176.600 -0.222 0.000 1.012 178 E CA -0.494 55.950 56.400 0.074 0.000 0.875 178 E CB -0.144 29.699 29.700 0.238 0.000 0.859 178 E HN 0.412 nan 8.360 nan 0.000 0.498 179 F N 2.928 122.614 119.950 -0.440 0.000 2.460 179 F HA -0.200 4.323 4.527 -0.006 0.000 0.413 179 F C 0.738 176.075 175.800 -0.771 0.000 0.967 179 F CA 1.027 58.525 58.000 -0.837 0.000 1.122 179 F CB 0.248 39.062 39.000 -0.310 0.000 0.927 179 F HN -0.220 nan 8.300 nan 0.000 0.527 180 R N 7.852 127.458 120.500 -1.491 0.000 2.625 180 R HA 0.372 4.708 4.340 -0.006 0.000 0.286 180 R C -2.918 173.067 176.300 -0.525 0.000 1.406 180 R CA -1.849 53.836 56.100 -0.692 0.000 1.052 180 R CB 1.032 31.116 30.300 -0.360 0.000 1.203 180 R HN 0.300 nan 8.270 nan 0.000 0.502 181 P HA 0.062 nan 4.420 nan 0.000 0.271 181 P C -0.260 177.011 177.300 -0.048 0.000 1.218 181 P CA -0.165 62.810 63.100 -0.209 0.000 0.780 181 P CB 0.789 32.415 31.700 -0.123 0.000 0.901 182 H N 2.192 121.229 119.070 -0.055 0.000 2.448 182 H HA 0.220 4.772 4.556 -0.006 0.000 0.292 182 H C 0.158 175.519 175.328 0.054 0.000 1.035 182 H CA 1.217 57.258 56.048 -0.011 0.000 1.349 182 H CB -0.017 29.761 29.762 0.026 0.000 1.425 182 H HN 0.242 nan 8.280 nan 0.000 0.539 183 I N 0.813 121.337 120.570 -0.077 0.000 2.498 183 I HA 0.560 4.726 4.170 -0.006 0.000 0.290 183 I C -0.838 175.276 176.117 -0.004 0.000 1.032 183 I CA -0.911 60.355 61.300 -0.058 0.000 1.073 183 I CB 2.193 40.176 38.000 -0.028 0.000 1.251 183 I HN 0.187 nan 8.210 nan 0.000 0.426 184 A N 5.602 128.428 122.820 0.010 0.000 2.435 184 A HA 0.920 5.236 4.320 -0.006 0.000 0.304 184 A C -1.274 176.345 177.584 0.059 0.000 1.064 184 A CA -0.584 51.472 52.037 0.032 0.000 0.727 184 A CB 1.899 20.903 19.000 0.006 0.000 1.284 184 A HN 0.396 nan 8.150 nan 0.000 0.415 185 V N 2.310 122.269 119.914 0.076 0.000 2.588 185 V HA 0.449 4.565 4.120 -0.006 0.000 0.304 185 V C -0.657 175.515 176.094 0.129 0.000 1.042 185 V CA -0.204 62.163 62.300 0.112 0.000 0.877 185 V CB 1.662 33.533 31.823 0.080 0.000 0.996 185 V HN 0.729 nan 8.190 nan 0.000 0.425 186 I N 4.064 124.744 120.570 0.183 0.000 2.359 186 I HA 0.230 4.396 4.170 -0.006 0.000 0.284 186 I C 1.557 177.824 176.117 0.250 0.000 1.018 186 I CA -0.270 61.139 61.300 0.180 0.000 1.173 186 I CB 2.008 40.117 38.000 0.182 0.000 1.326 186 I HN 0.852 nan 8.210 nan 0.000 0.462 187 T N 2.198 116.887 114.554 0.224 0.000 2.821 187 T HA -0.027 4.319 4.350 -0.006 0.000 0.267 187 T C 0.493 175.391 174.700 0.329 0.000 1.046 187 T CA 1.063 63.345 62.100 0.304 0.000 1.139 187 T CB -0.279 68.700 68.868 0.185 0.000 0.871 187 T HN 0.745 nan 8.240 nan 0.000 0.454 188 N N -0.841 117.988 118.700 0.214 0.000 3.533 188 N HA 0.537 5.273 4.740 -0.006 0.000 0.229 188 N C -1.804 173.802 175.510 0.159 0.000 1.418 188 N CA -1.035 52.120 53.050 0.175 0.000 0.880 188 N CB 0.706 39.299 38.487 0.176 0.000 1.415 188 N HN 0.218 nan 8.380 nan 0.000 0.491 192 T N 0.587 114.947 114.554 -0.323 0.000 2.982 192 T HA 0.396 4.742 4.350 -0.006 0.000 0.321 192 T C -0.486 173.817 174.700 -0.661 0.000 1.229 192 T CA -0.716 61.070 62.100 -0.524 0.000 1.044 192 T CB 0.968 69.571 68.868 -0.442 0.000 1.184 192 T HN 0.633 nan 8.240 nan 0.000 0.477 193 H N 0.936 119.910 119.070 -0.160 0.000 2.899 193 H HA -0.114 4.438 4.556 -0.006 0.000 0.282 193 H C 0.992 176.406 175.328 0.144 0.000 1.198 193 H CA 0.442 56.520 56.048 0.050 0.000 1.140 193 H CB -1.746 28.106 29.762 0.149 0.000 1.317 193 H HN 0.550 nan 8.280 nan 0.000 0.375 194 L N 0.471 121.760 121.223 0.109 0.000 2.291 194 L HA -0.118 4.219 4.340 -0.006 0.000 0.214 194 L C 2.398 179.375 176.870 0.179 0.000 1.120 194 L CA 1.466 56.404 54.840 0.164 0.000 0.799 194 L CB -0.252 41.867 42.059 0.099 0.000 0.925 194 L HN 0.267 nan 8.230 nan 0.000 0.446 195 D N 0.008 120.502 120.400 0.157 0.000 2.133 195 D HA -0.341 4.295 4.640 -0.006 0.000 0.195 195 D C 1.998 178.385 176.300 0.146 0.000 0.997 195 D CA 1.778 55.857 54.000 0.132 0.000 0.840 195 D CB -0.602 40.268 40.800 0.117 0.000 0.947 195 D HN 0.465 nan 8.370 nan 0.000 0.452 196 Y N 0.031 120.358 120.300 0.044 0.000 2.269 196 Y HA -0.048 4.498 4.550 -0.006 0.000 0.294 196 Y C 2.307 178.140 175.900 -0.113 0.000 1.120 196 Y CA 1.340 59.372 58.100 -0.115 0.000 1.159 196 Y CB 0.119 38.414 38.460 -0.274 0.000 1.024 196 Y HN 0.005 nan 8.280 nan 0.000 0.532 197 H N -0.714 118.609 119.070 0.421 0.000 2.562 197 H HA 0.225 4.777 4.556 -0.006 0.000 0.267 197 H C 1.727 177.155 175.328 0.167 0.000 0.959 197 H CA 0.944 57.190 56.048 0.330 0.000 1.204 197 H CB 0.569 30.580 29.762 0.415 0.000 1.430 197 H HN 0.625 nan 8.280 nan 0.000 0.545 198 G N 0.947 109.890 108.800 0.240 0.000 3.675 198 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.275 198 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.275 198 G C 0.434 175.437 174.900 0.172 0.000 1.648 198 G CA 0.361 45.553 45.100 0.154 0.000 1.093 198 G HN 0.593 nan 8.290 nan 0.000 0.617 199 S N 0.446 116.250 115.700 0.172 0.000 2.687 199 S HA 0.661 5.128 4.470 -0.006 0.000 0.283 199 S C 0.880 175.625 174.600 0.243 0.000 1.170 199 S CA 0.524 58.830 58.200 0.177 0.000 1.008 199 S CB 1.887 65.165 63.200 0.131 0.000 1.026 199 S HN 1.386 nan 8.310 nan 0.000 0.541 200 F N 1.681 121.697 119.950 0.110 0.000 2.161 200 F HA -0.025 4.498 4.527 -0.006 0.000 0.300 200 F C 1.967 177.850 175.800 0.138 0.000 1.089 200 F CA 1.912 60.002 58.000 0.151 0.000 1.282 200 F CB -0.636 38.424 39.000 0.099 0.000 1.010 200 F HN 0.694 nan 8.300 nan 0.000 0.485 201 E N 0.374 120.593 120.200 0.032 0.000 2.077 201 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 201 E C 1.906 178.435 176.600 -0.118 0.000 0.989 201 E CA 1.583 57.919 56.400 -0.107 0.000 0.800 201 E CB -0.511 29.183 29.700 -0.010 0.000 0.746 201 E HN 0.392 nan 8.360 nan 0.000 0.452 202 D N -0.837 119.559 120.400 -0.008 0.000 2.144 202 D HA -0.147 4.489 4.640 -0.006 0.000 0.200 202 D C 1.711 177.989 176.300 -0.037 0.000 0.978 202 D CA 0.723 54.738 54.000 0.024 0.000 0.833 202 D CB -0.302 40.568 40.800 0.117 0.000 0.961 202 D HN 0.215 nan 8.370 nan 0.000 0.470 203 Y N 1.570 121.721 120.300 -0.249 0.000 2.145 203 Y HA -0.192 4.354 4.550 -0.006 0.000 0.286 203 Y C 2.100 177.734 175.900 -0.444 0.000 1.145 203 Y CA 1.012 58.781 58.100 -0.551 0.000 1.148 203 Y CB -0.531 37.752 38.460 -0.295 0.000 0.981 203 Y HN -0.201 nan 8.280 nan 0.000 0.507 204 V N 0.786 120.323 119.914 -0.628 0.000 2.343 204 V HA -0.318 3.799 4.120 -0.006 0.000 0.247 204 V C 2.750 178.651 176.094 -0.323 0.000 1.051 204 V CA 1.884 63.808 62.300 -0.627 0.000 1.036 204 V CB -1.653 29.768 31.823 -0.671 0.000 0.654 204 V HN 0.572 nan 8.190 nan 0.000 0.451 205 A N -0.107 122.581 122.820 -0.219 0.000 1.933 205 A HA -0.126 4.190 4.320 -0.006 0.000 0.218 205 A C 2.420 179.999 177.584 -0.007 0.000 1.175 205 A CA 2.078 54.082 52.037 -0.056 0.000 0.628 205 A CB -0.701 18.274 19.000 -0.041 0.000 0.814 205 A HN 0.574 nan 8.150 nan 0.000 0.444 206 A N -0.069 122.696 122.820 -0.092 0.000 1.858 206 A HA -0.175 4.142 4.320 -0.006 0.000 0.216 206 A C 2.126 179.679 177.584 -0.052 0.000 1.190 206 A CA 1.808 53.821 52.037 -0.041 0.000 0.617 206 A CB -0.466 18.527 19.000 -0.011 0.000 0.827 206 A HN 0.516 nan 8.150 nan 0.000 0.443 207 K N -1.518 118.792 120.400 -0.149 0.000 2.147 207 K HA -0.160 4.156 4.320 -0.006 0.000 0.205 207 K C 1.903 178.528 176.600 0.040 0.000 1.049 207 K CA 1.168 57.398 56.287 -0.096 0.000 0.936 207 K CB -0.243 32.140 32.500 -0.195 0.000 0.722 207 K HN 0.798 nan 8.250 nan 0.000 0.446 208 W N 2.448 123.659 121.300 -0.148 0.000 2.421 208 W HA -0.144 4.512 4.660 -0.006 0.000 0.270 208 W C 0.731 177.220 176.519 -0.049 0.000 1.233 208 W CA 1.043 58.334 57.345 -0.091 0.000 1.226 208 W CB -0.132 29.268 29.460 -0.099 0.000 1.121 208 W HN 0.223 nan 8.180 nan 0.000 0.579 209 N N 1.051 119.748 118.700 -0.005 0.000 2.334 209 N HA -0.243 4.493 4.740 -0.006 0.000 0.187 209 N C 1.811 177.254 175.510 -0.112 0.000 1.016 209 N CA 1.365 54.373 53.050 -0.070 0.000 0.879 209 N CB -0.453 38.022 38.487 -0.022 0.000 0.965 209 N HN 0.163 nan 8.380 nan 0.000 0.438 210 I N 1.107 121.611 120.570 -0.109 0.000 2.315 210 I HA -0.315 3.851 4.170 -0.006 0.000 0.251 210 I C 1.518 177.556 176.117 -0.131 0.000 1.125 210 I CA 1.431 62.708 61.300 -0.039 0.000 1.392 210 I CB 0.093 38.085 38.000 -0.013 0.000 1.065 210 I HN 0.294 nan 8.210 nan 0.000 0.424 211 Q N -1.065 118.514 119.800 -0.367 0.000 2.247 211 Q HA 0.080 4.416 4.340 -0.006 0.000 0.204 211 Q C 1.163 176.959 176.000 -0.340 0.000 0.872 211 Q CA 0.196 55.745 55.803 -0.424 0.000 0.951 211 Q CB -0.617 27.707 28.738 -0.690 0.000 1.099 211 Q HN 0.272 nan 8.270 nan 0.000 0.501 212 N N 0.379 118.926 118.700 -0.255 0.000 2.205 212 N HA -0.091 4.646 4.740 -0.006 0.000 0.186 212 N C 0.300 175.742 175.510 -0.113 0.000 1.015 212 N CA 0.990 53.943 53.050 -0.163 0.000 0.862 212 N CB 0.122 38.556 38.487 -0.088 0.000 0.986 212 N HN 0.388 nan 8.380 nan 0.000 0.429 216 S N 0.607 116.245 115.700 -0.104 0.000 2.469 216 S HA -0.009 4.457 4.470 -0.006 0.000 0.238 216 S C 1.395 175.862 174.600 -0.220 0.000 0.998 216 S CA 1.281 59.407 58.200 -0.125 0.000 0.957 216 S CB -0.817 62.347 63.200 -0.061 0.000 0.764 216 S HN 0.745 nan 8.310 nan 0.000 0.514 217 S N 1.533 117.108 115.700 -0.207 0.000 2.562 217 S HA 0.135 4.601 4.470 -0.006 0.000 0.221 217 S C 0.207 174.524 174.600 -0.472 0.000 0.975 217 S CA 0.048 58.098 58.200 -0.250 0.000 0.918 217 S CB -0.124 63.020 63.200 -0.093 0.000 0.772 217 S HN 0.592 nan 8.310 nan 0.000 0.531 218 D N 0.129 120.236 120.400 -0.488 0.000 2.326 218 D HA 0.485 5.122 4.640 -0.006 0.000 0.251 218 D C -0.938 174.873 176.300 -0.815 0.000 1.023 218 D CA -0.256 53.404 54.000 -0.568 0.000 0.966 218 D CB 0.918 41.591 40.800 -0.212 0.000 1.156 218 D HN 0.033 nan 8.370 nan 0.000 0.494 219 F N 0.616 120.438 119.950 -0.213 0.000 2.518 219 F HA 0.342 4.865 4.527 -0.006 0.000 0.323 219 F C -0.301 175.437 175.800 -0.102 0.000 1.129 219 F CA -0.997 56.919 58.000 -0.139 0.000 0.920 219 F CB 1.466 40.368 39.000 -0.162 0.000 1.160 219 F HN -0.013 nan 8.300 nan 0.000 0.440 220 L N 4.692 125.988 121.223 0.121 0.000 2.319 220 L HA 0.688 5.024 4.340 -0.006 0.000 0.281 220 L C -1.171 175.771 176.870 0.120 0.000 1.005 220 L CA -0.578 54.309 54.840 0.079 0.000 0.828 220 L CB 1.366 43.441 42.059 0.026 0.000 1.227 220 L HN 0.376 nan 8.230 nan 0.000 0.415 221 V N 6.934 126.927 119.914 0.132 0.000 2.364 221 V HA 0.419 4.535 4.120 -0.006 0.000 0.272 221 V C 0.166 176.400 176.094 0.233 0.000 1.036 221 V CA -0.299 62.107 62.300 0.176 0.000 0.880 221 V CB 0.923 32.853 31.823 0.179 0.000 0.991 221 V HN 0.611 nan 8.190 nan 0.000 0.460 222 L N 3.745 125.061 121.223 0.155 0.000 2.341 222 L HA 0.584 4.920 4.340 -0.006 0.000 0.267 222 L C 0.103 176.824 176.870 -0.248 0.000 1.009 222 L CA -0.807 54.102 54.840 0.114 0.000 0.819 222 L CB 2.007 44.207 42.059 0.236 0.000 1.323 222 L HN 0.445 nan 8.230 nan 0.000 0.425 223 N N 1.262 119.756 118.700 -0.343 0.000 2.482 223 N HA 0.106 4.842 4.740 -0.006 0.000 0.242 223 N C 0.116 175.520 175.510 -0.176 0.000 1.100 223 N CA -0.064 52.481 53.050 -0.841 0.000 0.946 223 N CB 0.356 38.592 38.487 -0.419 0.000 1.227 223 N HN 0.381 nan 8.380 nan 0.000 0.508 224 F N 1.743 121.418 119.950 -0.459 0.000 2.804 224 F HA 0.139 4.663 4.527 -0.006 0.000 0.303 224 F C 1.570 177.279 175.800 -0.150 0.000 1.154 224 F CA -0.196 57.676 58.000 -0.213 0.000 1.401 224 F CB -0.308 38.608 39.000 -0.139 0.000 1.106 224 F HN 0.444 nan 8.300 nan 0.000 0.568 225 N N 0.098 118.789 118.700 -0.016 0.000 2.309 225 N HA -0.119 4.617 4.740 -0.006 0.000 0.182 225 N C 0.423 175.916 175.510 -0.029 0.000 1.018 225 N CA 0.712 53.759 53.050 -0.005 0.000 0.876 225 N CB -0.081 38.417 38.487 0.019 0.000 0.972 225 N HN 0.375 nan 8.380 nan 0.000 0.434 226 Q N -0.882 118.890 119.800 -0.046 0.000 2.271 226 Q HA 0.389 4.725 4.340 -0.006 0.000 0.258 226 Q C 1.065 176.999 176.000 -0.109 0.000 0.936 226 Q CA -0.473 55.300 55.803 -0.050 0.000 0.909 226 Q CB 1.507 30.239 28.738 -0.010 0.000 1.253 226 Q HN 0.140 nan 8.270 nan 0.000 0.440 227 G N 2.764 111.501 108.800 -0.105 0.000 2.432 227 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.219 227 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.219 227 G C 1.186 175.994 174.900 -0.153 0.000 1.135 227 G CA 0.343 45.355 45.100 -0.147 0.000 0.767 227 G HN 0.734 nan 8.290 nan 0.000 0.550 228 I N 0.782 121.297 120.570 -0.092 0.000 2.335 228 I HA -0.190 3.977 4.170 -0.006 0.000 0.251 228 I C 2.666 178.701 176.117 -0.138 0.000 1.129 228 I CA 1.318 62.567 61.300 -0.086 0.000 1.402 228 I CB 0.042 38.043 38.000 0.002 0.000 1.069 228 I HN 0.135 nan 8.210 nan 0.000 0.424 229 S N 0.814 116.441 115.700 -0.121 0.000 2.368 229 S HA -0.181 4.285 4.470 -0.006 0.000 0.224 229 S C 1.827 176.326 174.600 -0.168 0.000 1.029 229 S CA 1.276 59.438 58.200 -0.064 0.000 0.988 229 S CB -0.170 63.070 63.200 0.067 0.000 0.838 229 S HN 0.462 nan 8.310 nan 0.000 0.462 230 K N 0.789 120.920 120.400 -0.448 0.000 2.148 230 K HA -0.023 4.294 4.320 -0.006 0.000 0.204 230 K C 2.018 178.477 176.600 -0.234 0.000 1.050 230 K CA 0.875 56.844 56.287 -0.530 0.000 0.942 230 K CB -0.024 32.093 32.500 -0.638 0.000 0.724 230 K HN 0.177 nan 8.250 nan 0.000 0.446 231 E N 1.071 121.149 120.200 -0.203 0.000 2.046 231 E HA -0.090 4.257 4.350 -0.006 0.000 0.190 231 E C 2.084 178.574 176.600 -0.184 0.000 0.982 231 E CA 0.894 57.195 56.400 -0.164 0.000 0.800 231 E CB -0.210 29.395 29.700 -0.158 0.000 0.756 231 E HN 0.258 nan 8.360 nan 0.000 0.449 232 L N 0.598 121.659 121.223 -0.269 0.000 2.083 232 L HA -0.130 4.206 4.340 -0.006 0.000 0.209 232 L C 2.439 179.238 176.870 -0.118 0.000 1.083 232 L CA 1.050 55.600 54.840 -0.484 0.000 0.752 232 L CB -0.520 41.037 42.059 -0.836 0.000 0.899 232 L HN 0.054 nan 8.230 nan 0.000 0.433 233 A N 0.210 123.072 122.820 0.069 0.000 1.978 233 A HA -0.235 4.081 4.320 -0.006 0.000 0.220 233 A C 2.228 179.920 177.584 0.179 0.000 1.170 233 A CA 1.665 53.847 52.037 0.241 0.000 0.636 233 A CB -0.375 18.804 19.000 0.300 0.000 0.810 233 A HN 0.374 nan 8.150 nan 0.000 0.448 234 K N -0.645 119.804 120.400 0.081 0.000 2.442 234 K HA -0.061 4.255 4.320 -0.006 0.000 0.198 234 K C 1.558 178.212 176.600 0.090 0.000 1.042 234 K CA 1.422 57.747 56.287 0.064 0.000 0.958 234 K CB -0.137 32.370 32.500 0.010 0.000 0.766 234 K HN 0.715 nan 8.250 nan 0.000 0.474 235 T N -3.186 111.455 114.554 0.144 0.000 3.054 235 T HA 0.049 4.395 4.350 -0.006 0.000 0.255 235 T C 0.636 175.526 174.700 0.317 0.000 1.035 235 T CA -0.343 61.871 62.100 0.191 0.000 0.941 235 T CB 0.465 69.413 68.868 0.132 0.000 1.026 235 T HN -0.115 nan 8.240 nan 0.000 0.533 236 T N 0.607 115.366 114.554 0.341 0.000 2.943 236 T HA 0.440 4.786 4.350 -0.006 0.000 0.284 236 T C 0.700 175.455 174.700 0.091 0.000 1.015 236 T CA -0.693 61.533 62.100 0.210 0.000 1.042 236 T CB 1.486 70.448 68.868 0.157 0.000 1.055 236 T HN 0.151 nan 8.240 nan 0.000 0.500 237 K N 1.453 121.863 120.400 0.017 0.000 2.361 237 K HA 0.334 4.650 4.320 -0.006 0.000 0.196 237 K C 0.980 177.561 176.600 -0.032 0.000 1.039 237 K CA -0.064 56.220 56.287 -0.004 0.000 1.001 237 K CB 0.176 32.662 32.500 -0.024 0.000 0.795 237 K HN 0.649 nan 8.250 nan 0.000 0.495 238 A N 1.440 124.227 122.820 -0.056 0.000 2.466 238 A HA 0.087 4.403 4.320 -0.006 0.000 0.238 238 A C 0.062 177.623 177.584 -0.038 0.000 1.074 238 A CA 0.094 52.078 52.037 -0.088 0.000 0.774 238 A CB 0.178 19.114 19.000 -0.106 0.000 1.015 238 A HN 0.102 nan 8.150 nan 0.000 0.498 239 T N 3.231 117.736 114.554 -0.081 0.000 2.834 239 T HA 0.288 4.634 4.350 -0.006 0.000 0.298 239 T C 0.415 175.193 174.700 0.130 0.000 0.966 239 T CA 0.136 62.258 62.100 0.037 0.000 1.141 239 T CB -0.171 68.735 68.868 0.063 0.000 0.905 239 T HN 0.335 nan 8.240 nan 0.000 0.535 240 I N 4.360 125.002 120.570 0.120 0.000 2.441 240 I HA 0.192 4.359 4.170 -0.006 0.000 0.287 240 I C 0.157 176.309 176.117 0.057 0.000 1.049 240 I CA -0.304 61.054 61.300 0.097 0.000 1.381 240 I CB 0.967 39.031 38.000 0.106 0.000 1.409 240 I HN 0.298 nan 8.210 nan 0.000 0.523 241 V N 8.651 128.588 119.914 0.038 0.000 2.327 241 V HA 0.254 4.371 4.120 -0.006 0.000 0.272 241 V C -2.125 173.928 176.094 -0.068 0.000 1.019 241 V CA -1.361 60.947 62.300 0.013 0.000 0.814 241 V CB 1.312 33.196 31.823 0.102 0.000 1.040 241 V HN 0.609 nan 8.190 nan 0.000 0.440 242 P HA 0.423 nan 4.420 nan 0.000 0.276 242 P C -0.894 176.354 177.300 -0.088 0.000 1.244 242 P CA -0.201 62.563 63.100 -0.560 0.000 0.801 242 P CB 1.242 32.082 31.700 -1.434 0.000 1.006 243 F N -1.672 118.215 119.950 -0.105 0.000 2.593 243 F HA 0.835 5.359 4.527 -0.006 0.000 0.320 243 F C -0.531 175.327 175.800 0.096 0.000 1.060 243 F CA -1.108 56.912 58.000 0.032 0.000 0.940 243 F CB 1.760 40.793 39.000 0.055 0.000 1.268 243 F HN 0.329 nan 8.300 nan 0.000 0.475 244 S N -0.294 115.573 115.700 0.279 0.000 2.550 244 S HA 0.525 4.991 4.470 -0.006 0.000 0.270 244 S C -0.277 174.469 174.600 0.244 0.000 1.145 244 S CA -0.003 58.311 58.200 0.190 0.000 0.852 244 S CB 1.587 64.879 63.200 0.153 0.000 1.119 244 S HN 1.196 nan 8.310 nan 0.000 0.465 245 T N -0.169 114.496 114.554 0.185 0.000 3.132 245 T HA 0.283 4.630 4.350 -0.006 0.000 0.274 245 T C 0.807 175.573 174.700 0.110 0.000 1.011 245 T CA 0.237 62.430 62.100 0.156 0.000 0.899 245 T CB 0.104 69.058 68.868 0.144 0.000 1.089 245 T HN 0.461 nan 8.240 nan 0.000 0.543 246 T N 1.894 116.505 114.554 0.095 0.000 3.038 246 T HA 0.237 4.583 4.350 -0.006 0.000 0.244 246 T C 0.426 175.150 174.700 0.041 0.000 1.016 246 T CA 0.199 62.334 62.100 0.058 0.000 1.098 246 T CB 0.284 69.176 68.868 0.040 0.000 0.954 246 T HN 0.802 nan 8.240 nan 0.000 0.469 247 E N 0.386 120.613 120.200 0.044 0.000 2.447 247 E HA 0.418 4.764 4.350 -0.006 0.000 0.279 247 E C -1.433 175.135 176.600 -0.054 0.000 1.053 247 E CA -1.051 55.343 56.400 -0.009 0.000 0.840 247 E CB 1.330 31.017 29.700 -0.022 0.000 1.409 247 E HN -0.042 nan 8.360 nan 0.000 0.461 248 K N 1.242 121.513 120.400 -0.213 0.000 2.350 248 K HA 0.319 4.635 4.320 -0.006 0.000 0.279 248 K C -0.241 176.115 176.600 -0.407 0.000 1.027 248 K CA -0.351 55.576 56.287 -0.599 0.000 0.969 248 K CB 0.844 32.921 32.500 -0.704 0.000 0.954 248 K HN 0.457 nan 8.250 nan 0.000 0.474 249 V N -0.140 119.523 119.914 -0.419 0.000 3.158 249 V HA 0.343 4.460 4.120 -0.006 0.000 0.311 249 V C -0.572 175.417 176.094 -0.174 0.000 1.181 249 V CA -1.003 61.195 62.300 -0.170 0.000 1.054 249 V CB 1.698 33.501 31.823 -0.033 0.000 1.085 249 V HN 0.775 nan 8.190 nan 0.000 0.446 250 D N 0.745 121.073 120.400 -0.121 0.000 2.688 250 D HA 0.602 5.239 4.640 -0.006 0.000 0.228 250 D C 0.357 176.569 176.300 -0.148 0.000 1.116 250 D CA 1.477 55.406 54.000 -0.118 0.000 1.023 250 D CB -0.234 40.518 40.800 -0.080 0.000 1.100 250 D HN 1.185 nan 8.370 nan 0.000 0.487 251 G N 0.038 108.761 108.800 -0.129 0.000 2.593 251 G HA2 0.465 4.421 3.960 -0.006 0.000 0.103 251 G HA3 0.465 4.421 3.960 -0.006 0.000 0.103 251 G C -1.287 173.624 174.900 0.018 0.000 1.103 251 G CA -0.055 44.945 45.100 -0.165 0.000 1.109 251 G HN 0.402 nan 8.290 nan 0.000 0.516 252 A N -0.162 122.802 122.820 0.240 0.000 2.292 252 A HA 0.886 5.202 4.320 -0.006 0.000 0.319 252 A C -0.700 177.062 177.584 0.296 0.000 1.206 252 A CA -0.270 51.918 52.037 0.252 0.000 0.835 252 A CB 0.059 19.215 19.000 0.259 0.000 1.164 252 A HN 1.876 nan 8.150 nan 0.000 0.505 253 Y N -0.694 119.706 120.300 0.166 0.000 2.638 253 Y HA 0.638 5.184 4.550 -0.006 0.000 0.335 253 Y C -0.917 175.078 175.900 0.158 0.000 1.155 253 Y CA -1.581 56.600 58.100 0.135 0.000 1.046 253 Y CB 0.707 39.203 38.460 0.059 0.000 1.303 253 Y HN 0.340 nan 8.280 nan 0.000 0.460 254 V N 2.614 122.682 119.914 0.257 0.000 2.498 254 V HA 0.399 4.516 4.120 -0.006 0.000 0.279 254 V C -0.424 175.811 176.094 0.237 0.000 1.048 254 V CA -0.253 62.166 62.300 0.197 0.000 0.967 254 V CB 1.042 32.955 31.823 0.149 0.000 0.988 254 V HN 0.798 nan 8.190 nan 0.000 0.473 255 Q N 3.039 122.955 119.800 0.193 0.000 2.268 255 Q HA 0.274 4.610 4.340 -0.006 0.000 0.266 255 Q C -1.066 175.016 176.000 0.136 0.000 1.006 255 Q CA -0.606 55.243 55.803 0.077 0.000 0.824 255 Q CB 1.533 30.127 28.738 -0.240 0.000 1.306 255 Q HN 0.832 nan 8.270 nan 0.000 0.424 256 D N 4.195 124.647 120.400 0.087 0.000 2.689 256 D HA -0.210 4.426 4.640 -0.006 0.000 0.237 256 D C -0.583 175.784 176.300 0.113 0.000 1.148 256 D CA 1.684 55.740 54.000 0.095 0.000 0.656 256 D CB -0.503 40.359 40.800 0.103 0.000 1.050 256 D HN 0.915 nan 8.370 nan 0.000 0.426 257 K N -2.471 117.990 120.400 0.101 0.000 3.274 257 K HA -0.246 4.070 4.320 -0.006 0.000 0.300 257 K C 0.190 176.844 176.600 0.091 0.000 1.230 257 K CA 1.113 57.450 56.287 0.083 0.000 0.884 257 K CB -0.763 31.772 32.500 0.059 0.000 1.242 257 K HN 0.376 nan 8.250 nan 0.000 0.467 258 Q N 0.278 120.169 119.800 0.151 0.000 2.351 258 Q HA 0.547 4.883 4.340 -0.006 0.000 0.273 258 Q C 0.031 176.128 176.000 0.161 0.000 1.077 258 Q CA -0.743 55.136 55.803 0.128 0.000 0.843 258 Q CB 1.439 30.261 28.738 0.140 0.000 1.367 258 Q HN 0.164 nan 8.270 nan 0.000 0.449 259 L N 1.446 122.684 121.223 0.024 0.000 2.275 259 L HA 0.532 4.868 4.340 -0.006 0.000 0.288 259 L C -0.481 176.316 176.870 -0.121 0.000 1.046 259 L CA -0.316 54.520 54.840 -0.006 0.000 0.805 259 L CB 0.407 42.435 42.059 -0.052 0.000 1.193 259 L HN 0.420 nan 8.230 nan 0.000 0.426 260 F N 1.808 121.537 119.950 -0.368 0.000 2.579 260 F HA 0.439 4.963 4.527 -0.006 0.000 0.324 260 F C -0.616 174.933 175.800 -0.417 0.000 1.058 260 F CA -0.655 57.062 58.000 -0.471 0.000 0.944 260 F CB 2.127 40.594 39.000 -0.889 0.000 1.245 260 F HN 0.249 nan 8.300 nan 0.000 0.477 261 Y N 2.643 122.858 120.300 -0.141 0.000 2.327 261 Y HA 0.308 4.854 4.550 -0.006 0.000 0.325 261 Y C -0.317 175.636 175.900 0.089 0.000 0.999 261 Y CA -1.540 56.529 58.100 -0.051 0.000 1.195 261 Y CB 0.876 39.298 38.460 -0.064 0.000 1.132 261 Y HN 0.622 nan 8.280 nan 0.000 0.455 262 K N 4.938 125.217 120.400 -0.201 0.000 3.278 262 K HA -0.256 4.061 4.320 -0.006 0.000 0.270 262 K C 0.960 177.638 176.600 0.129 0.000 0.955 262 K CA 1.074 57.310 56.287 -0.085 0.000 0.723 262 K CB -1.569 30.714 32.500 -0.362 0.000 1.382 262 K HN 1.317 nan 8.250 nan 0.000 0.461 263 G N -0.172 108.829 108.800 0.335 0.000 2.205 263 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.261 263 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.261 263 G C -0.147 174.985 174.900 0.388 0.000 0.980 263 G CA 0.612 45.936 45.100 0.373 0.000 0.632 263 G HN 0.529 nan 8.290 nan 0.000 0.533 264 E N 0.969 121.315 120.200 0.243 0.000 2.229 264 E HA 0.306 4.652 4.350 -0.006 0.000 0.283 264 E C -0.151 176.277 176.600 -0.286 0.000 1.030 264 E CA -0.725 55.702 56.400 0.045 0.000 0.836 264 E CB 0.815 30.540 29.700 0.041 0.000 1.068 264 E HN 0.203 nan 8.360 nan 0.000 0.401 265 N N 4.559 122.899 118.700 -0.600 0.000 2.420 265 N HA 0.044 4.780 4.740 -0.006 0.000 0.262 265 N C -0.626 174.565 175.510 -0.532 0.000 1.144 265 N CA -0.052 52.325 53.050 -1.121 0.000 0.952 265 N CB 0.329 38.292 38.487 -0.873 0.000 1.081 265 N HN 0.383 nan 8.380 nan 0.000 0.480 269 V N 1.815 121.732 119.914 0.005 0.000 2.282 269 V HA -0.234 3.882 4.120 -0.006 0.000 0.249 269 V C 2.169 178.264 176.094 0.001 0.000 1.057 269 V CA 2.705 65.009 62.300 0.007 0.000 1.032 269 V CB -0.660 31.179 31.823 0.026 0.000 0.645 269 V HN 1.041 nan 8.190 nan 0.000 0.447 270 D N -1.070 119.334 120.400 0.007 0.000 2.378 270 D HA -0.122 4.514 4.640 -0.006 0.000 0.227 270 D C 1.195 177.496 176.300 0.002 0.000 1.012 270 D CA 0.656 54.660 54.000 0.006 0.000 0.905 270 D CB -0.382 40.425 40.800 0.011 0.000 0.895 270 D HN 0.376 nan 8.370 nan 0.000 0.532 271 D N 0.006 120.403 120.400 -0.005 0.000 2.349 271 D HA 0.148 4.784 4.640 -0.006 0.000 0.214 271 D C 0.688 176.985 176.300 -0.004 0.000 1.063 271 D CA -0.250 53.746 54.000 -0.006 0.000 0.847 271 D CB 0.360 41.152 40.800 -0.013 0.000 0.933 271 D HN 0.338 nan 8.370 nan 0.000 0.513 272 I N 1.009 121.573 120.570 -0.010 0.000 2.775 272 I HA -0.052 4.114 4.170 -0.006 0.000 0.290 272 I C 1.975 178.106 176.117 0.023 0.000 1.203 272 I CA 0.116 61.411 61.300 -0.007 0.000 1.433 272 I CB 1.084 39.064 38.000 -0.033 0.000 1.354 272 I HN -0.022 nan 8.210 nan 0.000 0.579 273 G N 6.135 114.974 108.800 0.064 0.000 2.470 273 G HA2 0.017 3.973 3.960 -0.006 0.000 0.220 273 G HA3 0.017 3.973 3.960 -0.006 0.000 0.220 273 G C 0.500 175.449 174.900 0.082 0.000 1.121 273 G CA 0.657 45.807 45.100 0.083 0.000 0.766 273 G HN 0.536 nan 8.290 nan 0.000 0.553 274 V N -2.626 117.346 119.914 0.097 0.000 2.769 274 V HA 0.738 4.855 4.120 -0.006 0.000 0.312 274 V C -2.536 173.561 176.094 0.005 0.000 1.061 274 V CA -2.762 59.579 62.300 0.069 0.000 0.931 274 V CB 2.363 34.266 31.823 0.134 0.000 1.010 274 V HN -0.027 nan 8.190 nan 0.000 0.433 275 P HA 0.720 nan 4.420 nan 0.000 0.280 275 P C 0.136 177.422 177.300 -0.024 0.000 1.272 275 P CA 0.336 63.439 63.100 0.005 0.000 0.819 275 P CB 1.613 33.337 31.700 0.040 0.000 1.122 276 G N -0.092 108.717 108.800 0.015 0.000 2.675 276 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.686 276 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.686 276 G C 0.742 175.657 174.900 0.024 0.000 1.215 276 G CA 0.019 45.175 45.100 0.092 0.000 0.777 276 G HN 0.598 nan 8.290 nan 0.000 0.638 277 S N 0.301 116.078 115.700 0.128 0.000 2.402 277 S HA -0.182 4.284 4.470 -0.006 0.000 0.229 277 S C 2.052 176.713 174.600 0.102 0.000 1.021 277 S CA 2.091 60.348 58.200 0.096 0.000 0.974 277 S CB -0.543 62.723 63.200 0.109 0.000 0.800 277 S HN 1.617 nan 8.310 nan 0.000 0.484 278 H N 1.980 121.075 119.070 0.042 0.000 2.387 278 H HA 0.004 4.557 4.556 -0.006 0.000 0.299 278 H C 1.483 176.826 175.328 0.025 0.000 1.099 278 H CA 1.784 57.859 56.048 0.044 0.000 1.315 278 H CB -1.232 28.554 29.762 0.040 0.000 1.380 278 H HN 0.561 nan 8.280 nan 0.000 0.513 279 N N 0.312 118.653 118.700 -0.598 0.000 2.331 279 N HA -0.038 4.698 4.740 -0.006 0.000 0.180 279 N C 2.036 177.428 175.510 -0.198 0.000 1.019 279 N CA 0.840 53.653 53.050 -0.396 0.000 0.881 279 N CB 0.297 38.527 38.487 -0.428 0.000 0.972 279 N HN 0.053 nan 8.380 nan 0.000 0.435 280 V N 1.498 121.338 119.914 -0.122 0.000 2.295 280 V HA -0.221 3.895 4.120 -0.006 0.000 0.246 280 V C 1.883 177.944 176.094 -0.055 0.000 1.049 280 V CA 1.696 63.960 62.300 -0.060 0.000 1.024 280 V CB -0.428 31.395 31.823 0.000 0.000 0.648 280 V HN 0.319 nan 8.190 nan 0.000 0.447 281 E N 0.276 120.470 120.200 -0.010 0.000 2.110 281 E HA -0.195 4.152 4.350 -0.006 0.000 0.193 281 E C 2.090 178.550 176.600 -0.234 0.000 0.988 281 E CA 1.292 57.696 56.400 0.006 0.000 0.804 281 E CB -0.222 29.597 29.700 0.199 0.000 0.745 281 E HN 0.582 nan 8.360 nan 0.000 0.458 282 N N 0.849 119.440 118.700 -0.182 0.000 2.188 282 N HA -0.115 4.621 4.740 -0.006 0.000 0.184 282 N C 1.693 177.023 175.510 -0.299 0.000 1.018 282 N CA 1.274 54.180 53.050 -0.240 0.000 0.858 282 N CB -0.330 38.048 38.487 -0.182 0.000 0.989 282 N HN 0.131 nan 8.380 nan 0.000 0.426 283 A N 1.094 123.760 122.820 -0.257 0.000 1.930 283 A HA -0.005 4.311 4.320 -0.006 0.000 0.217 283 A C 2.371 179.813 177.584 -0.237 0.000 1.175 283 A CA 0.779 52.671 52.037 -0.242 0.000 0.627 283 A CB -0.645 18.247 19.000 -0.181 0.000 0.815 283 A HN 0.184 nan 8.150 nan 0.000 0.443 284 L N -0.765 120.311 121.223 -0.245 0.000 2.056 284 L HA -0.179 4.157 4.340 -0.006 0.000 0.207 284 L C 3.107 179.748 176.870 -0.382 0.000 1.078 284 L CA 1.066 55.772 54.840 -0.223 0.000 0.749 284 L CB -0.533 41.478 42.059 -0.080 0.000 0.901 284 L HN 0.422 nan 8.230 nan 0.000 0.433 285 A N -0.479 121.886 122.820 -0.758 0.000 1.908 285 A HA -0.216 4.101 4.320 -0.006 0.000 0.218 285 A C 2.366 179.759 177.584 -0.318 0.000 1.181 285 A CA 2.404 54.030 52.037 -0.683 0.000 0.627 285 A CB -0.956 17.578 19.000 -0.776 0.000 0.818 285 A HN 0.395 nan 8.150 nan 0.000 0.445 286 T N 0.258 114.636 114.554 -0.295 0.000 2.746 286 T HA -0.103 4.243 4.350 -0.006 0.000 0.267 286 T C 1.788 176.364 174.700 -0.207 0.000 1.039 286 T CA 1.518 63.483 62.100 -0.226 0.000 1.142 286 T CB -0.408 68.313 68.868 -0.245 0.000 0.866 286 T HN 0.426 nan 8.240 nan 0.000 0.444 287 I N 1.246 121.693 120.570 -0.204 0.000 2.163 287 I HA -0.215 3.951 4.170 -0.006 0.000 0.243 287 I C 2.888 178.839 176.117 -0.276 0.000 1.085 287 I CA 1.150 62.328 61.300 -0.204 0.000 1.347 287 I CB -0.474 37.443 38.000 -0.138 0.000 1.044 287 I HN 0.200 nan 8.210 nan 0.000 0.408 288 A N 0.373 123.096 122.820 -0.162 0.000 1.865 288 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 288 A C 2.422 179.859 177.584 -0.245 0.000 1.191 288 A CA 2.091 54.051 52.037 -0.129 0.000 0.623 288 A CB -1.078 17.991 19.000 0.114 0.000 0.826 288 A HN 0.243 nan 8.150 nan 0.000 0.444 289 V N -0.199 119.611 119.914 -0.173 0.000 2.295 289 V HA -0.243 3.873 4.120 -0.006 0.000 0.246 289 V C 3.060 179.038 176.094 -0.193 0.000 1.049 289 V CA 2.004 64.212 62.300 -0.153 0.000 1.024 289 V CB -1.283 30.478 31.823 -0.103 0.000 0.648 289 V HN 0.635 nan 8.190 nan 0.000 0.447 290 A N -0.499 122.193 122.820 -0.212 0.000 1.902 290 A HA -0.188 4.129 4.320 -0.006 0.000 0.217 290 A C 2.284 179.711 177.584 -0.262 0.000 1.181 290 A CA 1.569 53.487 52.037 -0.199 0.000 0.623 290 A CB -0.380 18.511 19.000 -0.181 0.000 0.818 290 A HN 0.401 nan 8.150 nan 0.000 0.443 291 K N -0.160 119.983 120.400 -0.428 0.000 2.097 291 K HA 0.022 4.338 4.320 -0.006 0.000 0.205 291 K C 1.843 178.190 176.600 -0.423 0.000 1.050 291 K CA 0.953 56.910 56.287 -0.550 0.000 0.938 291 K CB -0.618 31.169 32.500 -1.190 0.000 0.718 291 K HN 0.557 nan 8.250 nan 0.000 0.442 292 L N 0.433 121.407 121.223 -0.415 0.000 2.131 292 L HA -0.123 4.213 4.340 -0.006 0.000 0.210 292 L C 2.280 179.036 176.870 -0.189 0.000 1.092 292 L CA 1.142 55.769 54.840 -0.355 0.000 0.759 292 L CB -0.449 41.345 42.059 -0.442 0.000 0.903 292 L HN 0.059 nan 8.230 nan 0.000 0.435 293 A N -0.707 122.031 122.820 -0.138 0.000 2.169 293 A HA 0.280 4.596 4.320 -0.006 0.000 0.212 293 A C 1.761 179.311 177.584 -0.057 0.000 1.153 293 A CA 0.797 52.804 52.037 -0.051 0.000 0.756 293 A CB -0.292 18.683 19.000 -0.041 0.000 0.813 293 A HN 0.512 nan 8.150 nan 0.000 0.471 294 G N -0.842 107.898 108.800 -0.101 0.000 2.141 294 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.231 294 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.231 294 G C 0.028 174.881 174.900 -0.078 0.000 0.984 294 G CA -0.011 45.041 45.100 -0.080 0.000 0.660 294 G HN 0.312 nan 8.290 nan 0.000 0.525 295 I N 2.187 122.699 120.570 -0.096 0.000 2.752 295 I HA 0.240 4.407 4.170 -0.006 0.000 0.287 295 I C 1.570 177.633 176.117 -0.090 0.000 1.188 295 I CA 0.310 61.560 61.300 -0.084 0.000 1.427 295 I CB 0.409 38.355 38.000 -0.089 0.000 1.365 295 I HN 0.537 nan 8.210 nan 0.000 0.585 296 S N 5.180 120.839 115.700 -0.068 0.000 2.585 296 S HA 0.152 4.618 4.470 -0.006 0.000 0.273 296 S C 1.042 175.597 174.600 -0.076 0.000 1.339 296 S CA -0.595 57.567 58.200 -0.064 0.000 1.028 296 S CB 0.845 64.017 63.200 -0.046 0.000 0.906 296 S HN 0.556 nan 8.310 nan 0.000 0.528 297 N N 2.092 120.747 118.700 -0.075 0.000 2.104 297 N HA -0.198 4.538 4.740 -0.006 0.000 0.190 297 N C 2.023 177.487 175.510 -0.077 0.000 1.024 297 N CA 2.003 55.002 53.050 -0.086 0.000 0.853 297 N CB -0.679 37.758 38.487 -0.085 0.000 1.008 297 N HN 0.937 nan 8.380 nan 0.000 0.424 298 Q N 0.386 120.150 119.800 -0.061 0.000 2.167 298 Q HA -0.022 4.314 4.340 -0.006 0.000 0.202 298 Q C 1.767 177.738 176.000 -0.048 0.000 0.970 298 Q CA 1.261 57.032 55.803 -0.052 0.000 0.855 298 Q CB -0.385 28.329 28.738 -0.041 0.000 0.911 298 Q HN 0.096 nan 8.270 nan 0.000 0.438 299 V N 1.478 121.363 119.914 -0.048 0.000 2.379 299 V HA -0.214 3.903 4.120 -0.006 0.000 0.245 299 V C 2.352 178.416 176.094 -0.050 0.000 1.044 299 V CA 1.380 63.655 62.300 -0.042 0.000 1.036 299 V CB -0.443 31.356 31.823 -0.040 0.000 0.664 299 V HN 0.319 nan 8.190 nan 0.000 0.453 300 I N -0.032 120.496 120.570 -0.070 0.000 2.163 300 I HA -0.293 3.874 4.170 -0.006 0.000 0.243 300 I C 2.737 178.809 176.117 -0.075 0.000 1.085 300 I CA 2.047 63.296 61.300 -0.086 0.000 1.347 300 I CB -0.458 37.473 38.000 -0.116 0.000 1.044 300 I HN 0.230 nan 8.210 nan 0.000 0.408 301 R N 1.010 121.466 120.500 -0.073 0.000 2.073 301 R HA -0.261 4.076 4.340 -0.006 0.000 0.234 301 R C 2.277 178.552 176.300 -0.041 0.000 1.134 301 R CA 2.084 58.146 56.100 -0.064 0.000 0.952 301 R CB -0.190 30.069 30.300 -0.068 0.000 0.850 301 R HN 0.227 nan 8.270 nan 0.000 0.433 302 E N -0.219 119.961 120.200 -0.033 0.000 2.077 302 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 302 E C 1.649 178.248 176.600 -0.001 0.000 0.989 302 E CA 2.329 58.718 56.400 -0.017 0.000 0.800 302 E CB -0.252 29.438 29.700 -0.017 0.000 0.746 302 E HN 0.363 nan 8.360 nan 0.000 0.452 303 T N 0.735 115.288 114.554 -0.003 0.000 2.737 303 T HA -0.060 4.286 4.350 -0.006 0.000 0.265 303 T C 1.820 176.554 174.700 0.056 0.000 1.038 303 T CA 1.340 63.456 62.100 0.027 0.000 1.144 303 T CB -0.228 68.647 68.868 0.012 0.000 0.866 303 T HN 0.129 nan 8.240 nan 0.000 0.434 304 L N 1.670 122.894 121.223 0.002 0.000 2.217 304 L HA -0.033 4.304 4.340 -0.006 0.000 0.211 304 L C 2.845 179.739 176.870 0.040 0.000 1.107 304 L CA 1.073 55.909 54.840 -0.006 0.000 0.783 304 L CB -0.683 41.323 42.059 -0.089 0.000 0.919 304 L HN 0.380 nan 8.230 nan 0.000 0.442 305 S N -0.791 114.921 115.700 0.020 0.000 2.428 305 S HA -0.071 4.395 4.470 -0.006 0.000 0.230 305 S C 1.514 176.140 174.600 0.042 0.000 1.014 305 S CA 0.807 59.020 58.200 0.021 0.000 0.957 305 S CB -0.239 62.961 63.200 -0.000 0.000 0.784 305 S HN 0.424 nan 8.310 nan 0.000 0.499 306 N N 0.385 119.119 118.700 0.057 0.000 2.236 306 N HA 0.275 5.011 4.740 -0.006 0.000 0.196 306 N C -0.415 175.132 175.510 0.061 0.000 1.114 306 N CA -0.229 52.846 53.050 0.042 0.000 0.859 306 N CB -0.177 38.323 38.487 0.021 0.000 0.982 306 N HN 0.463 nan 8.380 nan 0.000 0.493 307 F N 1.254 121.184 119.950 -0.033 0.000 2.578 307 F HA 0.251 4.775 4.527 -0.006 0.000 0.381 307 F C 1.471 177.253 175.800 -0.029 0.000 1.069 307 F CA -0.006 57.975 58.000 -0.033 0.000 1.231 307 F CB 0.833 39.809 39.000 -0.040 0.000 1.086 307 F HN 0.002 nan 8.300 nan 0.000 0.564 308 G N 2.931 111.352 108.800 -0.632 0.000 3.044 308 G HA2 0.483 4.439 3.960 -0.006 0.000 0.223 308 G HA3 0.483 4.439 3.960 -0.006 0.000 0.223 308 G C 0.368 175.012 174.900 -0.426 0.000 1.123 308 G CA 0.283 45.153 45.100 -0.383 0.000 0.765 308 G HN 1.317 nan 8.290 nan 0.000 0.546 309 G N -1.147 107.138 108.800 -0.859 0.000 2.346 309 G HA2 0.414 4.370 3.960 -0.006 0.000 0.294 309 G HA3 0.414 4.370 3.960 -0.006 0.000 0.294 309 G C -1.082 173.584 174.900 -0.390 0.000 1.294 309 G CA -0.034 44.828 45.100 -0.396 0.000 0.962 309 G HN 1.257 nan 8.290 nan 0.000 0.508 310 V N -2.165 117.695 119.914 -0.090 0.000 2.628 310 V HA 0.842 4.958 4.120 -0.006 0.000 0.306 310 V C 0.410 176.470 176.094 -0.056 0.000 1.045 310 V CA -1.179 61.112 62.300 -0.015 0.000 0.905 310 V CB 1.631 33.525 31.823 0.118 0.000 0.997 310 V HN 0.904 nan 8.190 nan 0.000 0.436 311 K N 2.676 123.017 120.400 -0.098 0.000 2.485 311 K HA 0.173 4.489 4.320 -0.006 0.000 0.277 311 K C 0.440 176.956 176.600 -0.140 0.000 0.990 311 K CA 0.816 56.930 56.287 -0.288 0.000 0.994 311 K CB -0.110 32.105 32.500 -0.475 0.000 0.906 311 K HN 1.068 nan 8.250 nan 0.000 0.488 312 H N -0.774 118.325 119.070 0.047 0.000 3.642 312 H HA -0.191 4.361 4.556 -0.006 0.000 0.185 312 H C -0.087 175.249 175.328 0.014 0.000 0.992 312 H CA 1.051 57.140 56.048 0.068 0.000 1.216 312 H CB -0.730 29.182 29.762 0.249 0.000 1.055 312 H HN 0.554 nan 8.280 nan 0.000 0.351 313 R N 1.148 121.701 120.500 0.088 0.000 2.312 313 R HA 0.356 4.692 4.340 -0.006 0.000 0.310 313 R C 0.437 176.772 176.300 0.058 0.000 1.064 313 R CA -0.539 55.589 56.100 0.046 0.000 0.983 313 R CB 0.151 30.478 30.300 0.045 0.000 1.139 313 R HN 0.252 nan 8.270 nan 0.000 0.536 314 L N 2.981 124.250 121.223 0.076 0.000 3.833 314 L HA -0.284 4.052 4.340 -0.006 0.000 0.447 314 L C 0.015 177.022 176.870 0.229 0.000 1.213 314 L CA 0.809 55.757 54.840 0.180 0.000 0.801 314 L CB -0.740 41.405 42.059 0.142 0.000 1.676 314 L HN 0.734 nan 8.230 nan 0.000 0.883 315 Q N 0.703 120.569 119.800 0.110 0.000 2.323 315 Q HA 0.185 4.521 4.340 -0.006 0.000 0.257 315 Q C 0.360 176.288 176.000 -0.120 0.000 1.022 315 Q CA 0.003 55.800 55.803 -0.010 0.000 0.919 315 Q CB 1.202 29.889 28.738 -0.084 0.000 1.220 315 Q HN 0.303 nan 8.270 nan 0.000 0.427 316 S N 4.844 120.399 115.700 -0.241 0.000 2.455 316 S HA 0.160 4.627 4.470 -0.006 0.000 0.278 316 S C 0.986 175.326 174.600 -0.435 0.000 1.216 316 S CA -0.398 57.419 58.200 -0.639 0.000 1.055 316 S CB 0.219 63.141 63.200 -0.464 0.000 0.939 316 S HN 0.779 nan 8.310 nan 0.000 0.494 317 L N 4.940 125.849 121.223 -0.523 0.000 2.416 317 L HA 0.369 4.706 4.340 -0.006 0.000 0.216 317 L C 1.441 178.026 176.870 -0.474 0.000 1.098 317 L CA 0.361 54.840 54.840 -0.602 0.000 0.840 317 L CB -0.846 40.507 42.059 -1.176 0.000 0.981 317 L HN 0.914 nan 8.230 nan 0.000 0.462 318 G N 0.455 109.064 108.800 -0.318 0.000 2.362 318 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.517 318 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.517 318 G C -1.117 173.897 174.900 0.190 0.000 1.256 318 G CA -0.837 44.257 45.100 -0.011 0.000 1.027 318 G HN 0.001 nan 8.290 nan 0.000 0.491 319 K N -1.000 119.572 120.400 0.288 0.000 2.318 319 K HA 0.716 5.033 4.320 -0.006 0.000 0.249 319 K C -0.919 175.843 176.600 0.271 0.000 0.942 319 K CA -0.853 55.641 56.287 0.346 0.000 0.808 319 K CB 2.745 35.373 32.500 0.214 0.000 1.189 319 K HN 0.457 nan 8.250 nan 0.000 0.428 320 V N 3.634 123.763 119.914 0.358 0.000 2.483 320 V HA 0.182 4.298 4.120 -0.006 0.000 0.297 320 V C -0.208 176.069 176.094 0.307 0.000 1.027 320 V CA -0.728 61.666 62.300 0.156 0.000 0.855 320 V CB 1.158 33.042 31.823 0.101 0.000 0.995 320 V HN 0.862 nan 8.190 nan 0.000 0.424 321 H N 3.656 122.849 119.070 0.205 0.000 2.557 321 H HA -0.231 4.323 4.556 -0.004 0.000 0.319 321 H C 1.533 176.947 175.328 0.144 0.000 1.102 321 H CA 1.285 57.430 56.048 0.161 0.000 1.126 321 H CB -0.965 28.897 29.762 0.166 0.000 1.498 321 H HN 1.434 nan 8.280 nan 0.000 0.411 322 G N -0.502 108.422 108.800 0.208 0.000 2.184 322 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.264 322 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.264 322 G C 0.341 175.349 174.900 0.180 0.000 0.975 322 G CA 0.306 45.507 45.100 0.168 0.000 0.642 322 G HN 0.529 nan 8.290 nan 0.000 0.536 323 I N 1.947 122.668 120.570 0.252 0.000 2.321 323 I HA 0.414 4.581 4.170 -0.006 0.000 0.291 323 I C 0.398 176.709 176.117 0.323 0.000 0.998 323 I CA -0.521 60.913 61.300 0.222 0.000 1.227 323 I CB 1.772 39.900 38.000 0.213 0.000 1.368 323 I HN 0.040 nan 8.210 nan 0.000 0.466 324 S N 5.868 121.701 115.700 0.221 0.000 2.554 324 S HA 0.558 5.024 4.470 -0.006 0.000 0.278 324 S C -0.562 174.180 174.600 0.237 0.000 1.242 324 S CA -0.376 58.000 58.200 0.294 0.000 1.051 324 S CB 0.607 63.997 63.200 0.318 0.000 0.986 324 S HN 0.268 nan 8.310 nan 0.000 0.502 325 F N 1.898 121.857 119.950 0.015 0.000 2.482 325 F HA 0.465 4.987 4.527 -0.007 0.000 0.331 325 F C -0.576 175.170 175.800 -0.090 0.000 1.115 325 F CA -0.781 57.254 58.000 0.057 0.000 0.955 325 F CB 1.197 40.105 39.000 -0.153 0.000 1.136 325 F HN 0.488 nan 8.300 nan 0.000 0.452 326 Y N 1.807 122.255 120.300 0.247 0.000 2.338 326 Y HA 0.254 4.800 4.550 -0.007 0.000 0.333 326 Y C -0.242 175.523 175.900 -0.225 0.000 0.968 326 Y CA -1.091 57.042 58.100 0.054 0.000 1.123 326 Y CB 1.576 40.050 38.460 0.024 0.000 1.165 326 Y HN 0.448 nan 8.280 nan 0.000 0.452 327 N N 2.586 121.200 118.700 -0.144 0.000 2.469 327 N HA 0.080 4.817 4.740 -0.006 0.000 0.239 327 N C -0.917 174.491 175.510 -0.170 0.000 1.053 327 N CA -0.135 52.655 53.050 -0.433 0.000 0.937 327 N CB 0.620 39.018 38.487 -0.149 0.000 1.163 327 N HN 0.640 nan 8.380 nan 0.000 0.509 328 D N 1.493 121.766 120.400 -0.211 0.000 2.892 328 D HA 0.150 4.787 4.640 -0.006 0.000 0.291 328 D C 0.873 177.103 176.300 -0.115 0.000 1.341 328 D CA -0.096 53.849 54.000 -0.091 0.000 0.844 328 D CB 0.083 40.849 40.800 -0.058 0.000 1.093 328 D HN 0.383 nan 8.370 nan 0.000 0.480 329 S N 0.050 115.698 115.700 -0.086 0.000 2.419 329 S HA -0.202 4.265 4.470 -0.006 0.000 0.235 329 S C 1.839 176.372 174.600 -0.113 0.000 1.019 329 S CA 1.190 59.353 58.200 -0.062 0.000 0.982 329 S CB -0.069 63.135 63.200 0.007 0.000 0.789 329 S HN 0.372 nan 8.310 nan 0.000 0.490 330 K N 1.158 121.436 120.400 -0.204 0.000 2.281 330 K HA -0.014 4.302 4.320 -0.006 0.000 0.203 330 K C 0.680 177.014 176.600 -0.444 0.000 1.046 330 K CA 0.823 56.705 56.287 -0.674 0.000 0.938 330 K CB -0.240 31.939 32.500 -0.535 0.000 0.737 330 K HN 0.326 nan 8.250 nan 0.000 0.458 331 S N 0.816 116.374 115.700 -0.237 0.000 2.437 331 S HA 0.010 4.476 4.470 -0.006 0.000 0.304 331 S C 0.505 175.015 174.600 -0.149 0.000 1.167 331 S CA -0.022 58.083 58.200 -0.159 0.000 1.106 331 S CB 0.563 63.703 63.200 -0.101 0.000 1.099 331 S HN 0.368 nan 8.310 nan 0.000 0.524 332 T N 1.128 115.593 114.554 -0.149 0.000 3.132 332 T HA 0.303 4.649 4.350 -0.006 0.000 0.274 332 T C -0.043 174.614 174.700 -0.072 0.000 1.011 332 T CA -0.497 61.517 62.100 -0.143 0.000 0.899 332 T CB -0.625 68.120 68.868 -0.204 0.000 1.089 332 T HN 0.739 nan 8.240 nan 0.000 0.543 333 N N -0.742 117.939 118.700 -0.031 0.000 2.732 333 N HA 0.499 5.235 4.740 -0.006 0.000 0.259 333 N C 0.361 175.891 175.510 0.034 0.000 1.402 333 N CA -1.119 51.938 53.050 0.012 0.000 0.829 333 N CB 0.468 38.959 38.487 0.006 0.000 1.495 333 N HN -0.096 nan 8.380 nan 0.000 0.511 334 I N -0.200 120.398 120.570 0.047 0.000 2.226 334 I HA -0.192 3.974 4.170 -0.006 0.000 0.245 334 I C 1.973 178.108 176.117 0.030 0.000 1.100 334 I CA 0.854 62.193 61.300 0.065 0.000 1.374 334 I CB -0.177 37.845 38.000 0.037 0.000 1.057 334 I HN 0.540 nan 8.210 nan 0.000 0.413 335 L N 1.057 122.287 121.223 0.012 0.000 2.042 335 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 335 L C 2.693 179.561 176.870 -0.003 0.000 1.076 335 L CA 2.396 57.238 54.840 0.004 0.000 0.749 335 L CB -0.875 41.185 42.059 0.002 0.000 0.893 335 L HN 0.255 nan 8.230 nan 0.000 0.432 336 A N -1.148 121.667 122.820 -0.009 0.000 1.933 336 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 336 A C 2.192 179.765 177.584 -0.018 0.000 1.175 336 A CA 2.141 54.164 52.037 -0.023 0.000 0.628 336 A CB -0.839 18.132 19.000 -0.047 0.000 0.814 336 A HN 0.495 nan 8.150 nan 0.000 0.444 337 T N -0.195 114.354 114.554 -0.009 0.000 2.857 337 T HA -0.121 4.225 4.350 -0.006 0.000 0.266 337 T C 2.044 176.748 174.700 0.006 0.000 1.048 337 T CA 1.491 63.587 62.100 -0.006 0.000 1.139 337 T CB -0.213 68.654 68.868 -0.002 0.000 0.874 337 T HN 0.599 nan 8.240 nan 0.000 0.455 338 Q N 0.854 120.660 119.800 0.011 0.000 2.077 338 Q HA -0.146 4.191 4.340 -0.006 0.000 0.206 338 Q C 2.400 178.404 176.000 0.005 0.000 0.989 338 Q CA 1.479 57.288 55.803 0.011 0.000 0.853 338 Q CB -0.143 28.600 28.738 0.008 0.000 0.907 338 Q HN 0.468 nan 8.270 nan 0.000 0.418 339 K N 0.154 120.552 120.400 -0.003 0.000 2.026 339 K HA -0.120 4.196 4.320 -0.006 0.000 0.208 339 K C 2.139 178.736 176.600 -0.005 0.000 1.048 339 K CA 1.139 57.418 56.287 -0.013 0.000 0.929 339 K CB -0.217 32.271 32.500 -0.021 0.000 0.713 339 K HN 0.151 nan 8.250 nan 0.000 0.439 340 A N 1.390 124.218 122.820 0.013 0.000 1.940 340 A HA -0.138 4.179 4.320 -0.006 0.000 0.219 340 A C 2.071 179.741 177.584 0.143 0.000 1.176 340 A CA 1.324 53.394 52.037 0.055 0.000 0.631 340 A CB -0.616 18.412 19.000 0.047 0.000 0.814 340 A HN 0.183 nan 8.150 nan 0.000 0.446 341 L N 0.611 121.900 121.223 0.109 0.000 2.376 341 L HA -0.121 4.215 4.340 -0.006 0.000 0.219 341 L C 2.835 179.777 176.870 0.120 0.000 1.133 341 L CA 1.077 56.013 54.840 0.160 0.000 0.816 341 L CB -0.317 41.781 42.059 0.063 0.000 0.933 341 L HN 0.621 nan 8.230 nan 0.000 0.449 342 S N -0.428 115.291 115.700 0.031 0.000 2.399 342 S HA -0.119 4.348 4.470 -0.006 0.000 0.231 342 S C 1.916 176.471 174.600 -0.075 0.000 1.022 342 S CA 1.039 59.228 58.200 -0.018 0.000 0.983 342 S CB -0.708 62.471 63.200 -0.034 0.000 0.803 342 S HN 0.421 nan 8.310 nan 0.000 0.480 343 G N -0.325 108.367 108.800 -0.180 0.000 2.813 343 G HA2 0.320 4.276 3.960 -0.006 0.000 0.209 343 G HA3 0.320 4.276 3.960 -0.006 0.000 0.209 343 G C -0.008 174.605 174.900 -0.478 0.000 1.150 343 G CA -0.274 44.608 45.100 -0.364 0.000 0.785 343 G HN 0.453 nan 8.290 nan 0.000 0.535 344 F N 0.097 119.986 119.950 -0.101 0.000 2.458 344 F HA 0.355 4.879 4.527 -0.005 0.000 0.330 344 F C -0.085 175.677 175.800 -0.063 0.000 1.082 344 F CA -1.810 56.129 58.000 -0.101 0.000 0.995 344 F CB 1.587 40.506 39.000 -0.135 0.000 1.170 344 F HN -0.169 nan 8.300 nan 0.000 0.478 345 D N 2.064 122.560 120.400 0.160 0.000 2.342 345 D HA 0.014 4.650 4.640 -0.006 0.000 0.260 345 D C 0.817 177.168 176.300 0.085 0.000 1.278 345 D CA 0.235 54.290 54.000 0.091 0.000 0.910 345 D CB 0.235 41.074 40.800 0.065 0.000 1.079 345 D HN 0.350 nan 8.370 nan 0.000 0.496 346 N N 1.665 120.401 118.700 0.061 0.000 2.258 346 N HA -0.185 4.552 4.740 -0.006 0.000 0.187 346 N C 1.694 177.211 175.510 0.012 0.000 1.012 346 N CA 1.685 54.752 53.050 0.028 0.000 0.870 346 N CB -0.392 38.107 38.487 0.020 0.000 0.977 346 N HN 0.669 nan 8.380 nan 0.000 0.434 347 T N -2.028 112.538 114.554 0.019 0.000 2.977 347 T HA -0.016 4.331 4.350 -0.006 0.000 0.271 347 T C 1.327 176.032 174.700 0.008 0.000 1.105 347 T CA 0.856 62.964 62.100 0.013 0.000 1.116 347 T CB 0.055 68.931 68.868 0.015 0.000 0.878 347 T HN -0.018 nan 8.240 nan 0.000 0.509 348 K N 0.731 121.137 120.400 0.010 0.000 2.367 348 K HA 0.334 4.651 4.320 -0.006 0.000 0.194 348 K C 0.211 176.788 176.600 -0.039 0.000 1.027 348 K CA 0.028 56.316 56.287 0.001 0.000 1.075 348 K CB 0.552 33.071 32.500 0.031 0.000 0.845 348 K HN 0.339 nan 8.250 nan 0.000 0.529 349 V N 2.455 122.333 119.914 -0.061 0.000 2.427 349 V HA 0.353 4.469 4.120 -0.006 0.000 0.286 349 V C 0.111 176.156 176.094 -0.081 0.000 1.034 349 V CA -0.746 61.473 62.300 -0.135 0.000 0.893 349 V CB 1.563 33.258 31.823 -0.214 0.000 0.982 349 V HN -0.006 nan 8.190 nan 0.000 0.452 350 I N 5.697 126.216 120.570 -0.085 0.000 2.328 350 I HA 0.354 4.520 4.170 -0.006 0.000 0.287 350 I C -0.502 175.581 176.117 -0.056 0.000 1.012 350 I CA -0.429 60.858 61.300 -0.021 0.000 1.195 350 I CB 1.491 39.501 38.000 0.017 0.000 1.350 350 I HN 0.426 nan 8.210 nan 0.000 0.464 351 L N 8.574 129.763 121.223 -0.057 0.000 2.289 351 L HA 0.563 4.900 4.340 -0.006 0.000 0.285 351 L C -0.568 176.274 176.870 -0.047 0.000 1.049 351 L CA 0.050 54.842 54.840 -0.080 0.000 0.804 351 L CB 0.886 42.888 42.059 -0.095 0.000 1.195 351 L HN 0.397 nan 8.230 nan 0.000 0.428 352 I N 5.661 126.212 120.570 -0.032 0.000 2.321 352 I HA 0.697 4.863 4.170 -0.006 0.000 0.291 352 I C 0.052 176.136 176.117 -0.054 0.000 0.998 352 I CA -0.201 61.095 61.300 -0.007 0.000 1.227 352 I CB 1.205 39.245 38.000 0.067 0.000 1.368 352 I HN 0.830 nan 8.210 nan 0.000 0.466 353 A N 4.553 127.327 122.820 -0.077 0.000 2.593 353 A HA 1.005 5.322 4.320 -0.006 0.000 0.290 353 A C -0.317 177.183 177.584 -0.139 0.000 1.126 353 A CA -0.235 51.729 52.037 -0.122 0.000 0.695 353 A CB 1.792 20.687 19.000 -0.174 0.000 1.290 353 A HN 1.068 nan 8.150 nan 0.000 0.414 354 G N -1.812 106.885 108.800 -0.173 0.000 2.459 354 G HA2 0.645 4.601 3.960 -0.006 0.000 0.685 354 G HA3 0.645 4.601 3.960 -0.006 0.000 0.685 354 G C 0.117 174.980 174.900 -0.061 0.000 1.303 354 G CA 0.463 45.470 45.100 -0.155 0.000 0.907 354 G HN 2.797 nan 8.290 nan 0.000 0.632 355 G N -1.120 107.663 108.800 -0.028 0.000 2.441 355 G HA2 0.611 4.567 3.960 -0.006 0.000 0.225 355 G HA3 0.611 4.567 3.960 -0.006 0.000 0.225 355 G C -0.699 174.214 174.900 0.022 0.000 1.200 355 G CA 0.154 45.256 45.100 0.003 0.000 0.947 355 G HN 2.070 nan 8.290 nan 0.000 0.484 356 L N 1.489 122.718 121.223 0.011 0.000 2.540 356 L HA 0.425 4.762 4.340 -0.006 0.000 0.276 356 L C -0.316 176.601 176.870 0.080 0.000 1.212 356 L CA -0.079 54.794 54.840 0.056 0.000 0.893 356 L CB 0.610 42.713 42.059 0.074 0.000 1.138 356 L HN 0.483 nan 8.230 nan 0.000 0.491 357 D N 4.380 124.834 120.400 0.090 0.000 2.380 357 D HA 0.182 4.818 4.640 -0.006 0.000 0.230 357 D C 0.773 177.127 176.300 0.090 0.000 1.154 357 D CA -0.024 54.036 54.000 0.100 0.000 0.859 357 D CB 0.665 41.514 40.800 0.082 0.000 1.045 357 D HN 0.559 nan 8.370 nan 0.000 0.495 358 R N 1.816 122.366 120.500 0.083 0.000 2.297 358 R HA 0.201 4.537 4.340 -0.006 0.000 0.197 358 R C 1.337 177.658 176.300 0.034 0.000 0.943 358 R CA 0.504 56.644 56.100 0.067 0.000 1.038 358 R CB 0.525 30.860 30.300 0.058 0.000 0.957 358 R HN 0.628 nan 8.270 nan 0.000 0.484 359 G N 1.336 110.152 108.800 0.027 0.000 2.201 359 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.212 359 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.212 359 G C -0.265 174.617 174.900 -0.030 0.000 0.994 359 G CA -0.161 44.946 45.100 0.011 0.000 0.644 359 G HN 0.441 nan 8.290 nan 0.000 0.508 360 N N 1.106 119.749 118.700 -0.095 0.000 2.529 360 N HA 0.374 5.111 4.740 -0.006 0.000 0.278 360 N C -0.162 175.180 175.510 -0.281 0.000 1.146 360 N CA -0.250 52.681 53.050 -0.198 0.000 0.980 360 N CB 1.460 39.773 38.487 -0.290 0.000 1.124 360 N HN 0.262 nan 8.380 nan 0.000 0.458 361 E N 0.713 120.789 120.200 -0.208 0.000 2.405 361 E HA 0.161 4.507 4.350 -0.006 0.000 0.253 361 E C -0.273 176.107 176.600 -0.367 0.000 1.257 361 E CA -0.104 56.218 56.400 -0.131 0.000 0.960 361 E CB 0.414 30.098 29.700 -0.026 0.000 1.077 361 E HN 0.612 nan 8.360 nan 0.000 0.512 362 F N -0.078 119.854 119.950 -0.030 0.000 2.805 362 F HA 0.153 4.677 4.527 -0.005 0.000 0.317 362 F C 0.936 176.719 175.800 -0.028 0.000 1.146 362 F CA -0.213 57.767 58.000 -0.032 0.000 1.265 362 F CB 0.412 39.385 39.000 -0.045 0.000 0.992 362 F HN 0.280 nan 8.300 nan 0.000 0.511 363 D N 0.927 121.360 120.400 0.055 0.000 2.178 363 D HA -0.168 4.468 4.640 -0.006 0.000 0.201 363 D C 2.365 178.682 176.300 0.029 0.000 0.980 363 D CA 1.525 55.548 54.000 0.039 0.000 0.842 363 D CB 0.080 40.888 40.800 0.013 0.000 0.948 363 D HN 0.503 nan 8.370 nan 0.000 0.472 364 E N 0.545 120.750 120.200 0.008 0.000 2.209 364 E HA -0.142 4.204 4.350 -0.006 0.000 0.196 364 E C 1.807 178.425 176.600 0.030 0.000 0.993 364 E CA 0.734 57.138 56.400 0.006 0.000 0.819 364 E CB -0.745 28.943 29.700 -0.019 0.000 0.745 364 E HN 0.168 nan 8.360 nan 0.000 0.477 365 L N -0.115 121.149 121.223 0.068 0.000 2.395 365 L HA 0.206 4.542 4.340 -0.006 0.000 0.218 365 L C 2.263 179.162 176.870 0.047 0.000 1.130 365 L CA 0.711 55.596 54.840 0.076 0.000 0.826 365 L CB -0.199 41.945 42.059 0.141 0.000 0.941 365 L HN 0.403 nan 8.230 nan 0.000 0.451 366 I N 0.461 121.057 120.570 0.043 0.000 2.118 366 I HA -0.290 3.877 4.170 -0.006 0.000 0.241 366 I C -0.326 175.803 176.117 0.020 0.000 1.070 366 I CA 1.572 62.890 61.300 0.030 0.000 1.327 366 I CB -1.391 36.625 38.000 0.027 0.000 1.034 366 I HN 0.245 nan 8.210 nan 0.000 0.405 367 P HA -0.133 nan 4.420 nan 0.000 0.217 367 P C 0.718 178.026 177.300 0.013 0.000 1.150 367 P CA 1.521 64.629 63.100 0.013 0.000 0.832 367 P CB -0.101 31.605 31.700 0.009 0.000 0.787 368 D N -0.747 119.661 120.400 0.015 0.000 2.277 368 D HA -0.055 4.581 4.640 -0.006 0.000 0.208 368 D C 1.697 178.004 176.300 0.012 0.000 0.962 368 D CA 0.651 54.659 54.000 0.014 0.000 0.865 368 D CB -0.506 40.303 40.800 0.016 0.000 0.939 368 D HN 0.323 nan 8.370 nan 0.000 0.510 369 I N -2.278 118.298 120.570 0.009 0.000 3.860 369 I HA 0.142 4.308 4.170 -0.006 0.000 0.319 369 I C 0.127 176.246 176.117 0.004 0.000 1.279 369 I CA -0.015 61.285 61.300 -0.000 0.000 1.220 369 I CB -0.130 37.863 38.000 -0.011 0.000 1.027 369 I HN -0.333 nan 8.210 nan 0.000 0.428 370 T N 2.780 117.340 114.554 0.010 0.000 2.902 370 T HA 0.342 4.688 4.350 -0.006 0.000 0.301 370 T C 1.210 175.917 174.700 0.012 0.000 1.012 370 T CA 1.111 63.219 62.100 0.013 0.000 1.151 370 T CB 0.851 69.727 68.868 0.013 0.000 0.946 370 T HN 0.750 nan 8.240 nan 0.000 0.542 371 G N 2.522 111.330 108.800 0.014 0.000 2.195 371 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.246 371 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.246 371 G C 0.192 175.100 174.900 0.013 0.000 0.984 371 G CA -0.427 44.681 45.100 0.014 0.000 0.633 371 G HN 0.676 nan 8.290 nan 0.000 0.525 372 L N 0.610 121.838 121.223 0.009 0.000 2.485 372 L HA 0.174 4.510 4.340 -0.006 0.000 0.275 372 L C 2.023 178.906 176.870 0.021 0.000 1.207 372 L CA 0.709 55.551 54.840 0.004 0.000 0.855 372 L CB 0.735 42.787 42.059 -0.011 0.000 1.114 372 L HN 0.302 nan 8.230 nan 0.000 0.485 373 K N 1.299 121.714 120.400 0.024 0.000 2.026 373 K HA -0.136 4.180 4.320 -0.006 0.000 0.208 373 K C 0.310 176.986 176.600 0.128 0.000 1.048 373 K CA 1.381 57.697 56.287 0.049 0.000 0.929 373 K CB 0.199 32.715 32.500 0.026 0.000 0.713 373 K HN 0.682 nan 8.250 nan 0.000 0.439 377 V N 5.933 125.842 119.914 -0.008 0.000 2.513 377 V HA 0.825 4.941 4.120 -0.006 0.000 0.299 377 V C -0.259 175.827 176.094 -0.014 0.000 1.035 377 V CA -0.522 61.747 62.300 -0.052 0.000 0.889 377 V CB 1.637 33.388 31.823 -0.120 0.000 0.988 377 V HN 0.868 nan 8.190 nan 0.000 0.440 378 L N 2.450 123.662 121.223 -0.018 0.000 2.397 378 L HA 1.163 5.499 4.340 -0.006 0.000 0.251 378 L C 0.075 176.944 176.870 -0.001 0.000 1.064 378 L CA -0.106 54.743 54.840 0.015 0.000 0.859 378 L CB 1.676 43.773 42.059 0.064 0.000 1.468 378 L HN 1.185 nan 8.230 nan 0.000 0.411 379 G N -0.265 108.545 108.800 0.016 0.000 2.757 379 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.638 379 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.638 379 G C 0.211 175.113 174.900 0.002 0.000 1.344 379 G CA 0.356 45.464 45.100 0.014 0.000 0.855 379 G HN 1.227 nan 8.290 nan 0.000 0.537 380 E N -0.348 119.860 120.200 0.012 0.000 2.118 380 E HA -0.162 4.184 4.350 -0.006 0.000 0.195 380 E C 2.499 179.112 176.600 0.023 0.000 0.992 380 E CA 2.001 58.412 56.400 0.019 0.000 0.804 380 E CB -0.204 29.516 29.700 0.032 0.000 0.741 380 E HN 0.890 nan 8.360 nan 0.000 0.458 381 S N -0.706 115.009 115.700 0.026 0.000 2.631 381 S HA 0.261 4.727 4.470 -0.006 0.000 0.217 381 S C 1.721 176.296 174.600 -0.043 0.000 0.958 381 S CA 0.309 58.535 58.200 0.043 0.000 0.920 381 S CB 0.645 63.922 63.200 0.130 0.000 0.776 381 S HN 0.361 nan 8.310 nan 0.000 0.517 382 A N 2.991 125.773 122.820 -0.063 0.000 1.903 382 A HA -0.158 4.158 4.320 -0.006 0.000 0.219 382 A C 2.539 180.042 177.584 -0.134 0.000 1.191 382 A CA 2.296 54.266 52.037 -0.111 0.000 0.638 382 A CB -1.533 17.427 19.000 -0.066 0.000 0.823 382 A HN 0.908 nan 8.150 nan 0.000 0.451 383 S N -0.010 115.645 115.700 -0.075 0.000 2.382 383 S HA -0.205 4.262 4.470 -0.006 0.000 0.228 383 S C 1.958 176.512 174.600 -0.076 0.000 1.027 383 S CA 1.242 59.397 58.200 -0.075 0.000 0.991 383 S CB -0.502 62.682 63.200 -0.026 0.000 0.823 383 S HN 0.670 nan 8.310 nan 0.000 0.469 384 R N 0.734 121.225 120.500 -0.016 0.000 2.073 384 R HA 0.072 4.409 4.340 -0.006 0.000 0.229 384 R C 2.342 178.641 176.300 -0.002 0.000 1.120 384 R CA 1.310 57.462 56.100 0.086 0.000 0.967 384 R CB -0.877 29.601 30.300 0.295 0.000 0.862 384 R HN 0.367 nan 8.270 nan 0.000 0.436 385 V N 1.884 121.622 119.914 -0.293 0.000 2.407 385 V HA -0.224 3.892 4.120 -0.006 0.000 0.248 385 V C 2.168 178.045 176.094 -0.363 0.000 1.055 385 V CA 1.675 63.657 62.300 -0.530 0.000 1.049 385 V CB -0.422 31.003 31.823 -0.662 0.000 0.662 385 V HN 0.294 nan 8.190 nan 0.000 0.455 386 K N -0.203 119.961 120.400 -0.393 0.000 2.097 386 K HA -0.119 4.198 4.320 -0.006 0.000 0.205 386 K C 2.398 178.717 176.600 -0.470 0.000 1.050 386 K CA 1.132 57.024 56.287 -0.659 0.000 0.938 386 K CB -0.209 31.830 32.500 -0.768 0.000 0.718 386 K HN 0.400 nan 8.250 nan 0.000 0.442 387 R N 0.349 120.713 120.500 -0.227 0.000 2.096 387 R HA -0.093 4.244 4.340 -0.006 0.000 0.235 387 R C 2.351 178.618 176.300 -0.056 0.000 1.127 387 R CA 1.255 57.297 56.100 -0.096 0.000 0.968 387 R CB -0.293 29.991 30.300 -0.026 0.000 0.861 387 R HN 0.172 nan 8.270 nan 0.000 0.440 388 A N 1.141 123.934 122.820 -0.046 0.000 1.930 388 A HA -0.068 4.248 4.320 -0.006 0.000 0.217 388 A C 2.353 179.920 177.584 -0.029 0.000 1.175 388 A CA 1.528 53.563 52.037 -0.004 0.000 0.627 388 A CB -0.514 18.520 19.000 0.057 0.000 0.815 388 A HN 0.384 nan 8.150 nan 0.000 0.443 389 A N -1.212 121.552 122.820 -0.094 0.000 1.902 389 A HA -0.007 4.309 4.320 -0.006 0.000 0.217 389 A C 2.432 180.058 177.584 0.070 0.000 1.181 389 A CA 2.638 54.656 52.037 -0.031 0.000 0.623 389 A CB -1.170 17.786 19.000 -0.073 0.000 0.818 389 A HN 0.821 nan 8.150 nan 0.000 0.443 390 Q N 0.015 119.856 119.800 0.069 0.000 2.096 390 Q HA -0.222 4.114 4.340 -0.006 0.000 0.204 390 Q C 2.084 178.132 176.000 0.080 0.000 0.982 390 Q CA 2.199 58.094 55.803 0.153 0.000 0.850 390 Q CB -0.796 28.027 28.738 0.142 0.000 0.901 390 Q HN 0.825 nan 8.270 nan 0.000 0.422 391 K N -0.101 120.326 120.400 0.044 0.000 2.148 391 K HA 0.172 4.488 4.320 -0.006 0.000 0.204 391 K C 2.230 178.850 176.600 0.033 0.000 1.050 391 K CA 0.846 57.154 56.287 0.035 0.000 0.942 391 K CB 0.015 32.531 32.500 0.026 0.000 0.724 391 K HN 0.456 nan 8.250 nan 0.000 0.446 392 A N 0.540 123.379 122.820 0.033 0.000 2.238 392 A HA 0.189 4.505 4.320 -0.006 0.000 0.208 392 A C 1.307 178.910 177.584 0.033 0.000 1.177 392 A CA 0.670 52.724 52.037 0.028 0.000 0.804 392 A CB -0.389 18.624 19.000 0.021 0.000 0.823 392 A HN 0.381 nan 8.150 nan 0.000 0.482 393 G N -1.073 107.754 108.800 0.045 0.000 2.176 393 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.252 393 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.252 393 G C 0.038 174.965 174.900 0.045 0.000 1.024 393 G CA 0.294 45.420 45.100 0.043 0.000 0.755 393 G HN 0.791 nan 8.290 nan 0.000 0.507 394 V N 1.495 121.447 119.914 0.063 0.000 2.427 394 V HA 0.646 4.762 4.120 -0.006 0.000 0.286 394 V C 1.143 177.286 176.094 0.081 0.000 1.034 394 V CA -0.030 62.304 62.300 0.057 0.000 0.893 394 V CB 1.542 33.386 31.823 0.035 0.000 0.982 394 V HN 0.676 nan 8.190 nan 0.000 0.452 395 T N 2.810 117.385 114.554 0.036 0.000 2.918 395 T HA 0.542 4.889 4.350 -0.006 0.000 0.302 395 T C -0.645 173.946 174.700 -0.182 0.000 1.045 395 T CA -0.206 61.872 62.100 -0.035 0.000 1.114 395 T CB 0.576 69.509 68.868 0.108 0.000 0.965 395 T HN 0.723 nan 8.240 nan 0.000 0.540 396 Y N -0.778 119.397 120.300 -0.209 0.000 2.588 396 Y HA 0.778 5.325 4.550 -0.005 0.000 0.343 396 Y C -0.506 175.318 175.900 -0.126 0.000 1.065 396 Y CA -1.331 56.534 58.100 -0.392 0.000 1.038 396 Y CB 1.236 39.563 38.460 -0.221 0.000 1.297 396 Y HN 0.993 nan 8.280 nan 0.000 0.467 397 S N -0.072 115.695 115.700 0.111 0.000 2.651 397 S HA 0.557 5.023 4.470 -0.006 0.000 0.279 397 S C -1.837 172.863 174.600 0.167 0.000 1.148 397 S CA -1.049 57.271 58.200 0.201 0.000 0.837 397 S CB 2.250 65.611 63.200 0.269 0.000 1.138 397 S HN 0.648 nan 8.310 nan 0.000 0.478 398 D N 0.648 121.132 120.400 0.139 0.000 2.193 398 D HA 0.711 5.347 4.640 -0.006 0.000 0.249 398 D C -0.327 176.029 176.300 0.093 0.000 1.034 398 D CA -0.100 53.959 54.000 0.098 0.000 0.902 398 D CB 1.847 42.698 40.800 0.084 0.000 1.182 398 D HN 0.852 nan 8.370 nan 0.000 0.436 399 A N 1.271 124.139 122.820 0.079 0.000 2.498 399 A HA 0.444 4.760 4.320 -0.006 0.000 0.298 399 A C 0.598 178.228 177.584 0.077 0.000 1.075 399 A CA -0.602 51.489 52.037 0.089 0.000 0.714 399 A CB 0.930 19.994 19.000 0.107 0.000 1.299 399 A HN 0.556 nan 8.150 nan 0.000 0.407 400 L N 0.152 121.423 121.223 0.080 0.000 2.179 400 L HA 0.155 4.491 4.340 -0.006 0.000 0.208 400 L C 0.362 177.278 176.870 0.077 0.000 1.096 400 L CA 1.284 56.164 54.840 0.066 0.000 0.779 400 L CB -0.267 41.829 42.059 0.061 0.000 0.922 400 L HN 0.935 nan 8.230 nan 0.000 0.443 401 D N -4.763 115.708 120.400 0.118 0.000 2.738 401 D HA 0.053 4.689 4.640 -0.006 0.000 0.308 401 D C 0.374 176.806 176.300 0.219 0.000 1.311 401 D CA -0.642 53.466 54.000 0.181 0.000 0.799 401 D CB 1.060 41.962 40.800 0.171 0.000 1.332 401 D HN -0.333 nan 8.370 nan 0.000 0.441 402 V N 0.204 120.299 119.914 0.302 0.000 2.343 402 V HA -0.208 3.908 4.120 -0.006 0.000 0.247 402 V C 2.671 178.876 176.094 0.185 0.000 1.051 402 V CA 2.458 64.890 62.300 0.221 0.000 1.036 402 V CB -0.757 31.152 31.823 0.143 0.000 0.654 402 V HN 0.672 nan 8.190 nan 0.000 0.451 403 R N 0.324 120.930 120.500 0.178 0.000 2.094 403 R HA -0.270 4.066 4.340 -0.006 0.000 0.239 403 R C 2.139 178.546 176.300 0.177 0.000 1.137 403 R CA 2.575 58.757 56.100 0.135 0.000 0.943 403 R CB -0.612 29.784 30.300 0.160 0.000 0.850 403 R HN 0.558 nan 8.270 nan 0.000 0.433 404 D N -0.259 120.260 120.400 0.197 0.000 2.144 404 D HA -0.113 4.523 4.640 -0.006 0.000 0.199 404 D C 1.735 178.149 176.300 0.189 0.000 0.984 404 D CA 1.641 55.763 54.000 0.203 0.000 0.834 404 D CB -0.085 40.803 40.800 0.147 0.000 0.955 404 D HN 0.424 nan 8.370 nan 0.000 0.465 405 A N -0.245 122.674 122.820 0.164 0.000 1.930 405 A HA -0.096 4.221 4.320 -0.006 0.000 0.217 405 A C 2.514 180.194 177.584 0.161 0.000 1.175 405 A CA 1.490 53.622 52.037 0.158 0.000 0.627 405 A CB -0.731 18.359 19.000 0.151 0.000 0.815 405 A HN 0.203 nan 8.150 nan 0.000 0.443 406 V N -0.262 119.729 119.914 0.129 0.000 2.343 406 V HA -0.258 3.858 4.120 -0.006 0.000 0.247 406 V C 2.463 178.604 176.094 0.078 0.000 1.051 406 V CA 2.091 64.431 62.300 0.066 0.000 1.036 406 V CB -1.060 30.698 31.823 -0.107 0.000 0.654 406 V HN 0.636 nan 8.190 nan 0.000 0.451 407 H N 0.614 119.763 119.070 0.132 0.000 2.353 407 H HA -0.105 4.448 4.556 -0.005 0.000 0.300 407 H C 2.409 177.842 175.328 0.175 0.000 1.090 407 H CA 1.694 57.829 56.048 0.144 0.000 1.327 407 H CB -0.062 29.754 29.762 0.090 0.000 1.383 407 H HN 0.437 nan 8.280 nan 0.000 0.508 408 K N 0.336 120.891 120.400 0.257 0.000 2.057 408 K HA -0.042 4.274 4.320 -0.006 0.000 0.207 408 K C 2.428 179.119 176.600 0.151 0.000 1.049 408 K CA 0.940 57.335 56.287 0.180 0.000 0.931 408 K CB -0.000 32.594 32.500 0.158 0.000 0.714 408 K HN 0.139 nan 8.250 nan 0.000 0.440 409 A N 0.714 123.631 122.820 0.161 0.000 1.902 409 A HA -0.214 4.102 4.320 -0.006 0.000 0.217 409 A C 2.067 179.707 177.584 0.094 0.000 1.181 409 A CA 1.358 53.465 52.037 0.116 0.000 0.623 409 A CB -0.788 18.272 19.000 0.100 0.000 0.818 409 A HN 0.443 nan 8.150 nan 0.000 0.443 410 Y N 0.649 120.970 120.300 0.035 0.000 2.224 410 Y HA -0.150 4.396 4.550 -0.007 0.000 0.289 410 Y C 2.185 178.118 175.900 0.055 0.000 1.146 410 Y CA 1.981 60.115 58.100 0.057 0.000 1.182 410 Y CB 0.020 38.581 38.460 0.168 0.000 0.983 410 Y HN 0.315 nan 8.280 nan 0.000 0.524 411 E N -0.557 119.694 120.200 0.085 0.000 2.274 411 E HA -0.093 4.253 4.350 -0.006 0.000 0.194 411 E C 2.138 178.673 176.600 -0.109 0.000 0.996 411 E CA 0.959 57.346 56.400 -0.022 0.000 0.840 411 E CB 0.026 29.770 29.700 0.074 0.000 0.772 411 E HN 0.416 nan 8.360 nan 0.000 0.491 412 V N 0.654 120.501 119.914 -0.110 0.000 3.354 412 V HA 0.095 4.212 4.120 -0.006 0.000 0.258 412 V C 1.062 177.066 176.094 -0.151 0.000 1.159 412 V CA 0.578 62.784 62.300 -0.156 0.000 1.125 412 V CB -0.056 31.636 31.823 -0.218 0.000 0.774 412 V HN 0.073 nan 8.190 nan 0.000 0.464 413 A N 1.042 123.761 122.820 -0.168 0.000 2.304 413 A HA 0.642 4.958 4.320 -0.006 0.000 0.271 413 A C 0.022 177.505 177.584 -0.168 0.000 1.091 413 A CA -0.277 51.666 52.037 -0.155 0.000 0.812 413 A CB 0.501 19.406 19.000 -0.158 0.000 1.056 413 A HN 0.541 nan 8.150 nan 0.000 0.489 414 Q N 0.245 119.983 119.800 -0.104 0.000 2.528 414 Q HA 0.552 4.888 4.340 -0.006 0.000 0.289 414 Q C -0.606 175.379 176.000 -0.026 0.000 1.091 414 Q CA -1.050 54.706 55.803 -0.077 0.000 0.797 414 Q CB 0.737 29.439 28.738 -0.060 0.000 1.466 414 Q HN 0.648 nan 8.270 nan 0.000 0.436 415 Q N -0.058 119.744 119.800 0.003 0.000 2.398 415 Q HA 0.196 4.532 4.340 -0.006 0.000 0.329 415 Q C 0.757 176.780 176.000 0.039 0.000 1.079 415 Q CA 2.605 58.434 55.803 0.043 0.000 1.041 415 Q CB -0.384 28.382 28.738 0.046 0.000 1.084 415 Q HN 1.025 nan 8.270 nan 0.000 0.386 416 G N 2.995 111.832 108.800 0.061 0.000 2.217 416 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.246 416 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.246 416 G C -0.293 174.640 174.900 0.054 0.000 0.990 416 G CA 0.016 45.153 45.100 0.061 0.000 0.627 416 G HN 0.696 nan 8.290 nan 0.000 0.522 417 D N -0.127 120.291 120.400 0.030 0.000 2.358 417 D HA 0.545 5.181 4.640 -0.006 0.000 0.244 417 D C 0.432 176.734 176.300 0.003 0.000 1.163 417 D CA 0.051 54.051 54.000 0.001 0.000 0.945 417 D CB 1.700 42.478 40.800 -0.037 0.000 1.152 417 D HN 0.208 nan 8.370 nan 0.000 0.451 418 V N 1.581 121.465 119.914 -0.050 0.000 2.540 418 V HA 0.364 4.481 4.120 -0.006 0.000 0.302 418 V C 0.108 176.099 176.094 -0.172 0.000 1.035 418 V CA -0.713 61.536 62.300 -0.085 0.000 0.873 418 V CB 1.627 33.330 31.823 -0.200 0.000 0.992 418 V HN 0.327 nan 8.190 nan 0.000 0.428 419 I N 5.712 126.156 120.570 -0.209 0.000 2.312 419 I HA 0.408 4.574 4.170 -0.006 0.000 0.290 419 I C -0.814 175.299 176.117 -0.005 0.000 1.008 419 I CA -0.478 60.712 61.300 -0.184 0.000 1.226 419 I CB 1.488 39.227 38.000 -0.436 0.000 1.371 419 I HN 0.371 nan 8.210 nan 0.000 0.468 420 L N 8.434 129.611 121.223 -0.078 0.000 2.349 420 L HA 0.492 4.828 4.340 -0.006 0.000 0.278 420 L C -1.136 175.647 176.870 -0.146 0.000 0.996 420 L CA -0.622 54.130 54.840 -0.147 0.000 0.825 420 L CB 1.594 43.437 42.059 -0.359 0.000 1.243 420 L HN 0.474 nan 8.230 nan 0.000 0.412 421 L N 4.651 125.680 121.223 -0.324 0.000 2.282 421 L HA 0.575 4.912 4.340 -0.006 0.000 0.287 421 L C -0.284 176.431 176.870 -0.258 0.000 1.075 421 L CA 0.663 55.298 54.840 -0.341 0.000 0.839 421 L CB 0.766 42.387 42.059 -0.730 0.000 1.219 421 L HN 0.716 nan 8.230 nan 0.000 0.434 422 S N 6.285 121.888 115.700 -0.162 0.000 2.279 422 S HA 0.523 4.989 4.470 -0.006 0.000 0.176 422 S C -2.169 172.371 174.600 -0.101 0.000 1.554 422 S CA -0.850 57.277 58.200 -0.122 0.000 1.242 422 S CB 0.775 63.919 63.200 -0.093 0.000 1.163 422 S HN 0.513 nan 8.310 nan 0.000 0.449 423 P HA 0.229 nan 4.420 nan 0.000 0.231 423 P C 0.829 178.086 177.300 -0.072 0.000 1.168 423 P CA 0.986 64.030 63.100 -0.092 0.000 0.779 423 P CB 0.079 31.727 31.700 -0.086 0.000 0.844 424 A N -1.989 120.808 122.820 -0.038 0.000 2.861 424 A HA -0.222 4.094 4.320 -0.006 0.000 0.261 424 A C 0.276 177.924 177.584 0.106 0.000 1.351 424 A CA 1.000 53.067 52.037 0.050 0.000 0.904 424 A CB -2.638 16.434 19.000 0.121 0.000 1.076 424 A HN 0.364 nan 8.150 nan 0.000 0.729 425 N N -1.669 117.034 118.700 0.005 0.000 2.396 425 N HA 0.591 5.327 4.740 -0.006 0.000 0.275 425 N C -0.154 175.262 175.510 -0.156 0.000 1.218 425 N CA -0.010 53.032 53.050 -0.013 0.000 0.812 425 N CB 2.019 40.514 38.487 0.014 0.000 1.592 425 N HN 0.767 nan 8.380 nan 0.000 0.480 426 A N 0.337 122.983 122.820 -0.291 0.000 2.386 426 A HA 0.238 4.555 4.320 -0.006 0.000 0.246 426 A C 1.155 178.434 177.584 -0.509 0.000 1.089 426 A CA 0.181 51.822 52.037 -0.661 0.000 0.790 426 A CB 0.087 18.287 19.000 -1.334 0.000 1.042 426 A HN 0.730 nan 8.150 nan 0.000 0.497 427 S N -0.852 114.458 115.700 -0.649 0.000 2.535 427 S HA -0.013 4.454 4.470 -0.006 0.000 0.214 427 S C 0.804 175.407 174.600 0.004 0.000 0.980 427 S CA 0.023 58.120 58.200 -0.171 0.000 0.907 427 S CB -0.179 63.010 63.200 -0.019 0.000 0.790 427 S HN 0.770 nan 8.310 nan 0.000 0.510 428 W N 3.791 125.164 121.300 0.122 0.000 2.699 428 W HA 0.155 4.812 4.660 -0.006 0.000 0.249 428 W C 0.596 177.135 176.519 0.033 0.000 1.280 428 W CA -0.233 57.159 57.345 0.079 0.000 1.345 428 W CB -1.105 28.394 29.460 0.066 0.000 1.128 428 W HN 0.495 nan 8.180 nan 0.000 0.642 432 K N 1.410 121.985 120.400 0.291 0.000 2.152 432 K HA -0.096 4.220 4.320 -0.006 0.000 0.206 432 K C 0.019 176.841 176.600 0.371 0.000 1.048 432 K CA 1.563 58.013 56.287 0.272 0.000 0.933 432 K CB -0.434 32.173 32.500 0.178 0.000 0.721 432 K HN 0.898 nan 8.250 nan 0.000 0.447 433 N N -2.453 116.411 118.700 0.273 0.000 2.927 433 N HA 0.041 4.777 4.740 -0.006 0.000 0.248 433 N C 0.547 176.048 175.510 -0.015 0.000 1.443 433 N CA -0.719 52.447 53.050 0.194 0.000 0.870 433 N CB -0.143 38.361 38.487 0.027 0.000 1.444 433 N HN -0.121 nan 8.380 nan 0.000 0.519 434 F N -0.839 119.075 119.950 -0.061 0.000 2.333 434 F HA 0.206 4.729 4.527 -0.007 0.000 0.300 434 F C 1.296 176.857 175.800 -0.399 0.000 1.083 434 F CA 0.880 58.753 58.000 -0.211 0.000 1.395 434 F CB -0.471 38.413 39.000 -0.193 0.000 1.056 434 F HN 0.521 nan 8.300 nan 0.000 0.529 435 E N 1.340 120.917 120.200 -1.038 0.000 2.072 435 E HA -0.101 4.245 4.350 -0.006 0.000 0.191 435 E C 2.359 178.675 176.600 -0.473 0.000 0.985 435 E CA 1.437 57.209 56.400 -1.048 0.000 0.801 435 E CB -0.671 28.489 29.700 -0.901 0.000 0.750 435 E HN 0.330 nan 8.360 nan 0.000 0.452 436 V N 1.032 120.794 119.914 -0.253 0.000 2.343 436 V HA -0.273 3.843 4.120 -0.006 0.000 0.247 436 V C 2.407 178.399 176.094 -0.171 0.000 1.051 436 V CA 2.058 64.319 62.300 -0.064 0.000 1.036 436 V CB -0.465 31.416 31.823 0.096 0.000 0.654 436 V HN 0.192 nan 8.190 nan 0.000 0.451 437 R N 0.361 120.644 120.500 -0.362 0.000 2.073 437 R HA -0.126 4.210 4.340 -0.006 0.000 0.234 437 R C 2.346 178.453 176.300 -0.322 0.000 1.134 437 R CA 1.809 57.470 56.100 -0.733 0.000 0.952 437 R CB -0.729 29.207 30.300 -0.607 0.000 0.850 437 R HN 0.521 nan 8.270 nan 0.000 0.433 438 G N 0.264 108.969 108.800 -0.158 0.000 2.408 438 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.217 438 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.217 438 G C 0.850 175.892 174.900 0.236 0.000 1.150 438 G CA 0.826 46.002 45.100 0.127 0.000 0.776 438 G HN 0.327 nan 8.290 nan 0.000 0.542 439 D N 0.231 120.734 120.400 0.171 0.000 2.144 439 D HA -0.087 4.550 4.640 -0.006 0.000 0.199 439 D C 2.176 178.541 176.300 0.109 0.000 0.984 439 D CA 0.964 55.056 54.000 0.154 0.000 0.834 439 D CB -0.163 40.705 40.800 0.114 0.000 0.955 439 D HN 0.533 nan 8.370 nan 0.000 0.465 440 E N -0.613 119.624 120.200 0.062 0.000 2.106 440 E HA -0.171 4.175 4.350 -0.006 0.000 0.192 440 E C 1.930 178.595 176.600 0.108 0.000 0.984 440 E CA 0.429 56.873 56.400 0.075 0.000 0.806 440 E CB -0.161 29.573 29.700 0.057 0.000 0.750 440 E HN 0.227 nan 8.360 nan 0.000 0.458 441 F N 1.089 121.035 119.950 -0.006 0.000 2.102 441 F HA -0.177 4.347 4.527 -0.006 0.000 0.298 441 F C 1.917 177.753 175.800 0.059 0.000 1.105 441 F CA 1.611 59.632 58.000 0.035 0.000 1.239 441 F CB -0.129 38.892 39.000 0.035 0.000 0.991 441 F HN -0.002 nan 8.300 nan 0.000 0.474 442 I N 0.369 121.083 120.570 0.241 0.000 2.163 442 I HA -0.342 3.824 4.170 -0.006 0.000 0.243 442 I C 1.998 178.148 176.117 0.055 0.000 1.085 442 I CA 1.681 63.061 61.300 0.133 0.000 1.347 442 I CB -0.636 37.439 38.000 0.125 0.000 1.044 442 I HN 0.133 nan 8.210 nan 0.000 0.408 443 D N 0.277 120.696 120.400 0.032 0.000 2.144 443 D HA -0.132 4.504 4.640 -0.006 0.000 0.199 443 D C 2.252 178.504 176.300 -0.081 0.000 0.984 443 D CA 1.587 55.581 54.000 -0.010 0.000 0.834 443 D CB -0.366 40.444 40.800 0.017 0.000 0.955 443 D HN 0.307 nan 8.370 nan 0.000 0.465 444 T N 0.538 115.021 114.554 -0.117 0.000 2.812 444 T HA -0.115 4.231 4.350 -0.006 0.000 0.264 444 T C 1.711 176.197 174.700 -0.357 0.000 1.042 444 T CA 0.517 62.479 62.100 -0.231 0.000 1.140 444 T CB -0.451 68.257 68.868 -0.267 0.000 0.870 444 T HN 0.137 nan 8.240 nan 0.000 0.445 445 F N 2.424 122.037 119.950 -0.563 0.000 2.091 445 F HA -0.142 4.381 4.527 -0.006 0.000 0.299 445 F C 2.182 177.646 175.800 -0.561 0.000 1.103 445 F CA 1.505 59.035 58.000 -0.784 0.000 1.228 445 F CB -0.384 38.111 39.000 -0.842 0.000 0.984 445 F HN 0.172 nan 8.300 nan 0.000 0.477 446 E N -0.298 119.614 120.200 -0.480 0.000 2.110 446 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 446 E C 2.356 178.702 176.600 -0.423 0.000 0.988 446 E CA 1.362 57.468 56.400 -0.490 0.000 0.804 446 E CB -0.301 29.285 29.700 -0.190 0.000 0.745 446 E HN 0.374 nan 8.360 nan 0.000 0.458 447 S N 0.925 116.437 115.700 -0.312 0.000 2.382 447 S HA -0.085 4.381 4.470 -0.006 0.000 0.228 447 S C 1.981 176.418 174.600 -0.271 0.000 1.027 447 S CA 0.741 58.809 58.200 -0.219 0.000 0.991 447 S CB -0.081 63.054 63.200 -0.109 0.000 0.823 447 S HN 0.187 nan 8.310 nan 0.000 0.469 448 L N 0.658 121.631 121.223 -0.418 0.000 2.156 448 L HA 0.027 4.364 4.340 -0.006 0.000 0.208 448 L C 2.683 179.260 176.870 -0.488 0.000 1.095 448 L CA 0.886 55.445 54.840 -0.469 0.000 0.770 448 L CB -0.296 41.352 42.059 -0.685 0.000 0.914 448 L HN 0.222 nan 8.230 nan 0.000 0.439 449 R N 0.133 120.239 120.500 -0.657 0.000 2.075 449 R HA 0.073 4.409 4.340 -0.006 0.000 0.226 449 R C 0.895 176.972 176.300 -0.372 0.000 1.114 449 R CA 0.888 56.619 56.100 -0.615 0.000 0.972 449 R CB 0.103 29.841 30.300 -0.936 0.000 0.869 449 R HN 0.354 nan 8.270 nan 0.000 0.437 450 G N -1.103 107.504 108.800 -0.321 0.000 2.698 450 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.225 450 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.225 450 G C -0.727 174.057 174.900 -0.194 0.000 1.345 450 G CA -0.118 44.858 45.100 -0.206 0.000 0.871 450 G HN 0.604 nan 8.290 nan 0.000 0.540 451 E N 0.000 120.120 120.200 -0.133 0.000 2.725 451 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 451 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 451 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 451 E HN 0.000 nan 8.360 nan 0.000 0.440