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 3g3e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N 2.973 123.490 120.500 0.028 0.000 2.215 2 R HA 0.648 4.987 4.340 -0.000 0.000 0.336 2 R C -1.381 174.928 176.300 0.015 0.000 0.996 2 R CA -0.744 55.366 56.100 0.018 0.000 0.847 2 R CB 1.524 31.823 30.300 -0.001 0.000 1.127 2 R HN 0.479 nan 8.270 nan 0.000 0.465 3 V N 3.940 123.863 119.914 0.015 0.000 2.417 3 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 3 V C -0.014 176.025 176.094 -0.092 0.000 1.024 3 V CA -0.840 61.462 62.300 0.003 0.000 0.861 3 V CB 2.131 33.977 31.823 0.038 0.000 0.985 3 V HN 0.427 nan 8.190 nan 0.000 0.436 4 V N 5.740 125.578 119.914 -0.128 0.000 2.357 4 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 4 V C -0.092 175.900 176.094 -0.170 0.000 1.018 4 V CA -0.571 61.578 62.300 -0.252 0.000 0.841 4 V CB 1.862 33.465 31.823 -0.366 0.000 0.991 4 V HN 0.630 nan 8.190 nan 0.000 0.437 5 V N 6.904 126.712 119.914 -0.177 0.000 2.406 5 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 5 V C 0.148 176.199 176.094 -0.071 0.000 1.043 5 V CA -0.228 62.011 62.300 -0.102 0.000 0.915 5 V CB 1.299 33.055 31.823 -0.111 0.000 0.988 5 V HN 0.657 nan 8.190 nan 0.000 0.466 6 I N 5.090 125.668 120.570 0.013 0.000 2.291 6 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 6 I C 0.736 176.885 176.117 0.052 0.000 1.050 6 I CA 0.169 61.512 61.300 0.072 0.000 1.245 6 I CB 0.879 38.963 38.000 0.140 0.000 1.405 6 I HN 0.863 nan 8.210 nan 0.000 0.478 7 G N 4.373 113.173 108.800 0.001 0.000 2.931 7 G HA2 0.215 4.175 3.960 -0.000 0.000 0.675 7 G HA3 0.215 4.175 3.960 -0.000 0.000 0.675 7 G C -0.496 174.362 174.900 -0.070 0.000 1.339 7 G CA -0.313 44.767 45.100 -0.033 0.000 0.866 7 G HN 0.816 nan 8.290 nan 0.000 0.616 8 A N 1.056 123.789 122.820 -0.144 0.000 2.631 8 A HA 0.796 5.116 4.320 -0.000 0.000 0.294 8 A C 1.262 178.840 177.584 -0.011 0.000 1.156 8 A CA 1.153 53.141 52.037 -0.083 0.000 0.963 8 A CB -0.051 18.803 19.000 -0.244 0.000 1.202 8 A HN 2.109 nan 8.150 nan 0.000 0.523 9 G N -1.316 107.485 108.800 0.002 0.000 2.525 9 G HA2 0.355 4.315 3.960 -0.000 0.000 0.287 9 G HA3 0.355 4.315 3.960 -0.000 0.000 0.287 9 G C 1.137 176.051 174.900 0.024 0.000 1.350 9 G CA 0.389 45.510 45.100 0.033 0.000 1.039 9 G HN 0.469 nan 8.290 nan 0.000 0.513 10 V N -0.143 119.782 119.914 0.017 0.000 2.343 10 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 10 V C 2.614 178.720 176.094 0.021 0.000 1.051 10 V CA 1.514 63.819 62.300 0.007 0.000 1.036 10 V CB -0.535 31.291 31.823 0.005 0.000 0.654 10 V HN 0.515 nan 8.190 nan 0.000 0.451 11 I N 1.012 121.570 120.570 -0.019 0.000 2.163 11 I HA -0.078 4.092 4.170 -0.000 0.000 0.240 11 I C 2.733 178.854 176.117 0.007 0.000 1.081 11 I CA 1.774 63.048 61.300 -0.043 0.000 1.353 11 I CB -2.229 35.664 38.000 -0.179 0.000 1.054 11 I HN 0.390 nan 8.210 nan 0.000 0.407 12 G N 1.456 110.263 108.800 0.011 0.000 2.545 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 12 G C 1.784 176.685 174.900 0.002 0.000 1.218 12 G CA 0.608 45.712 45.100 0.006 0.000 0.787 12 G HN 0.314 nan 8.290 nan 0.000 0.571 13 L N 0.432 121.666 121.223 0.020 0.000 2.127 13 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 13 L C 3.186 180.081 176.870 0.042 0.000 1.089 13 L CA 1.112 55.973 54.840 0.034 0.000 0.757 13 L CB -0.499 41.592 42.059 0.053 0.000 0.899 13 L HN 0.238 nan 8.230 nan 0.000 0.434 14 S N -0.539 115.208 115.700 0.079 0.000 2.351 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.220 14 S C 2.004 176.656 174.600 0.088 0.000 1.035 14 S CA 2.055 60.373 58.200 0.196 0.000 1.031 14 S CB -0.191 63.202 63.200 0.322 0.000 0.928 14 S HN 0.433 nan 8.310 nan 0.000 0.433 15 T N 2.270 116.831 114.554 0.011 0.000 2.720 15 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 15 T C 2.002 176.660 174.700 -0.070 0.000 1.037 15 T CA 1.279 63.340 62.100 -0.065 0.000 1.144 15 T CB -0.567 68.267 68.868 -0.057 0.000 0.864 15 T HN 0.452 nan 8.240 nan 0.000 0.444 16 A N 1.286 124.080 122.820 -0.044 0.000 1.865 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 16 A C 2.258 179.834 177.584 -0.013 0.000 1.191 16 A CA 1.547 53.550 52.037 -0.057 0.000 0.623 16 A CB -0.888 18.072 19.000 -0.066 0.000 0.826 16 A HN 0.415 nan 8.150 nan 0.000 0.444 17 L N -0.609 120.631 121.223 0.028 0.000 2.027 17 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 17 L C 2.547 179.478 176.870 0.101 0.000 1.074 17 L CA 2.162 57.048 54.840 0.077 0.000 0.745 17 L CB -1.008 41.130 42.059 0.132 0.000 0.898 17 L HN 0.468 nan 8.230 nan 0.000 0.433 18 C N -0.425 118.896 119.300 0.035 0.000 2.413 18 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 18 C C 2.758 177.717 174.990 -0.053 0.000 1.248 18 C CA 1.089 60.061 59.018 -0.077 0.000 1.742 18 C CB -0.883 26.663 27.740 -0.324 0.000 2.017 18 C HN 0.613 nan 8.230 nan 0.000 0.481 19 I N -0.868 119.660 120.570 -0.069 0.000 2.353 19 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 19 I C 2.681 178.793 176.117 -0.008 0.000 1.119 19 I CA 1.413 62.650 61.300 -0.105 0.000 1.417 19 I CB -0.711 37.036 38.000 -0.422 0.000 1.078 19 I HN 0.517 nan 8.210 nan 0.000 0.421 20 H N 1.418 120.458 119.070 -0.050 0.000 2.357 20 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 20 H C 1.953 177.355 175.328 0.123 0.000 1.082 20 H CA 1.718 57.782 56.048 0.027 0.000 1.342 20 H CB 0.160 29.917 29.762 -0.009 0.000 1.389 20 H HN 0.362 nan 8.280 nan 0.000 0.511 21 E N -0.043 120.310 120.200 0.255 0.000 2.070 21 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 21 E C 2.401 179.046 176.600 0.074 0.000 1.004 21 E CA 1.671 58.210 56.400 0.232 0.000 0.805 21 E CB 0.018 29.821 29.700 0.172 0.000 0.744 21 E HN 0.266 nan 8.360 nan 0.000 0.451 22 R N -0.824 119.599 120.500 -0.129 0.000 2.246 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.199 22 R C 0.745 176.580 176.300 -0.774 0.000 0.984 22 R CA 1.066 56.889 56.100 -0.462 0.000 1.015 22 R CB 0.187 30.124 30.300 -0.605 0.000 0.930 22 R HN 0.177 nan 8.270 nan 0.000 0.475 23 Y N -1.676 118.583 120.300 -0.069 0.000 2.448 23 Y HA 0.166 4.716 4.550 -0.000 0.000 0.257 23 Y C 1.391 177.213 175.900 -0.131 0.000 1.089 23 Y CA 0.036 58.102 58.100 -0.056 0.000 1.245 23 Y CB -0.038 38.475 38.460 0.088 0.000 1.282 23 Y HN 0.326 nan 8.280 nan 0.000 0.529 24 H N -0.952 118.027 119.070 -0.151 0.000 2.456 24 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 24 H C 1.987 177.258 175.328 -0.095 0.000 1.079 24 H CA 1.621 57.516 56.048 -0.255 0.000 1.322 24 H CB -0.422 28.934 29.762 -0.677 0.000 1.388 24 H HN 0.121 nan 8.280 nan 0.000 0.538 25 S N 0.298 115.526 115.700 -0.788 0.000 2.527 25 S HA -0.028 4.442 4.470 -0.000 0.000 0.222 25 S C 1.689 176.183 174.600 -0.177 0.000 0.985 25 S CA 0.407 58.306 58.200 -0.501 0.000 0.921 25 S CB -0.208 62.679 63.200 -0.521 0.000 0.772 25 S HN 0.512 nan 8.310 nan 0.000 0.529 26 V N -2.242 117.610 119.914 -0.102 0.000 3.477 26 V HA 0.549 4.669 4.120 -0.000 0.000 0.297 26 V C 0.068 176.188 176.094 0.043 0.000 1.433 26 V CA -0.443 61.855 62.300 -0.003 0.000 1.052 26 V CB -0.311 31.536 31.823 0.040 0.000 0.895 26 V HN 0.367 nan 8.190 nan 0.000 0.438 27 L N 1.204 122.458 121.223 0.052 0.000 2.322 27 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 27 L C 1.183 178.081 176.870 0.046 0.000 1.014 27 L CA -0.524 54.353 54.840 0.063 0.000 0.815 27 L CB 2.268 44.391 42.059 0.107 0.000 1.247 27 L HN 0.176 nan 8.230 nan 0.000 0.421 28 Q N 3.512 123.333 119.800 0.034 0.000 1.706 28 Q HA -0.135 4.204 4.340 -0.000 0.000 0.379 28 Q C -1.827 174.197 176.000 0.041 0.000 1.032 28 Q CA 1.338 57.158 55.803 0.030 0.000 0.883 28 Q CB -1.383 27.367 28.738 0.020 0.000 0.968 28 Q HN 0.442 nan 8.270 nan 0.000 0.403 29 P HA 0.271 nan 4.420 nan 0.000 0.304 29 P C -1.600 175.738 177.300 0.064 0.000 1.365 29 P CA -0.544 62.589 63.100 0.055 0.000 0.935 29 P CB 1.301 33.029 31.700 0.048 0.000 1.091 30 L N 3.231 124.500 121.223 0.078 0.000 2.272 30 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 30 L C -0.540 176.386 176.870 0.093 0.000 1.045 30 L CA -0.097 54.797 54.840 0.089 0.000 0.842 30 L CB -0.023 42.084 42.059 0.080 0.000 1.224 30 L HN 0.225 nan 8.230 nan 0.000 0.430 31 D N 5.828 126.275 120.400 0.078 0.000 2.359 31 D HA 0.311 4.950 4.640 -0.000 0.000 0.230 31 D C -0.645 175.685 176.300 0.051 0.000 1.118 31 D CA -0.038 54.004 54.000 0.070 0.000 0.844 31 D CB 0.542 41.374 40.800 0.054 0.000 1.059 31 D HN 0.496 nan 8.370 nan 0.000 0.493 32 I N 3.648 124.253 120.570 0.057 0.000 2.389 32 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 32 I C 0.201 176.314 176.117 -0.007 0.000 0.999 32 I CA -0.766 60.538 61.300 0.007 0.000 1.129 32 I CB 1.467 39.475 38.000 0.013 0.000 1.288 32 I HN 0.014 nan 8.210 nan 0.000 0.444 33 K N 5.296 125.656 120.400 -0.067 0.000 2.316 33 K HA 0.690 5.009 4.320 -0.000 0.000 0.251 33 K C -1.244 175.249 176.600 -0.178 0.000 0.934 33 K CA -0.842 55.427 56.287 -0.029 0.000 0.802 33 K CB 3.139 35.655 32.500 0.027 0.000 1.171 33 K HN 0.227 nan 8.250 nan 0.000 0.426 34 V N 3.303 123.118 119.914 -0.164 0.000 2.370 34 V HA 0.281 4.400 4.120 -0.000 0.000 0.283 34 V C -1.074 175.184 176.094 0.273 0.000 1.023 34 V CA -0.785 61.403 62.300 -0.187 0.000 0.857 34 V CB 0.378 31.837 31.823 -0.605 0.000 0.985 34 V HN 0.552 nan 8.190 nan 0.000 0.443 35 Y N 3.033 123.384 120.300 0.085 0.000 2.331 35 Y HA 0.816 5.366 4.550 -0.000 0.000 0.338 35 Y C 0.371 176.288 175.900 0.027 0.000 0.992 35 Y CA -1.521 56.664 58.100 0.142 0.000 1.121 35 Y CB 1.737 40.247 38.460 0.083 0.000 1.184 35 Y HN 0.735 nan 8.280 nan 0.000 0.469 36 A N 2.384 125.299 122.820 0.158 0.000 2.547 36 A HA 0.360 4.680 4.320 -0.000 0.000 0.297 36 A C 0.374 177.840 177.584 -0.197 0.000 1.056 36 A CA -0.492 51.404 52.037 -0.235 0.000 0.688 36 A CB 1.163 19.689 19.000 -0.789 0.000 1.282 36 A HN 0.718 nan 8.150 nan 0.000 0.400 37 D N 1.188 121.466 120.400 -0.202 0.000 2.305 37 D HA -0.000 4.639 4.640 -0.000 0.000 0.206 37 D C 0.052 176.279 176.300 -0.123 0.000 0.974 37 D CA 0.585 54.510 54.000 -0.125 0.000 0.871 37 D CB 0.363 41.075 40.800 -0.147 0.000 0.947 37 D HN 0.503 nan 8.370 nan 0.000 0.516 38 R N -0.048 120.301 120.500 -0.252 0.000 2.561 38 R HA 0.439 4.779 4.340 -0.000 0.000 0.297 38 R C -1.048 175.071 176.300 -0.301 0.000 0.969 38 R CA -0.647 55.357 56.100 -0.160 0.000 0.879 38 R CB 1.554 31.773 30.300 -0.136 0.000 1.178 38 R HN -0.043 nan 8.270 nan 0.000 0.445 39 F N -0.231 119.737 119.950 0.029 0.000 2.518 39 F HA 0.279 4.806 4.527 -0.000 0.000 0.338 39 F C 1.908 177.731 175.800 0.038 0.000 1.065 39 F CA -0.345 57.685 58.000 0.051 0.000 1.012 39 F CB 0.923 39.955 39.000 0.054 0.000 1.297 39 F HN 0.532 nan 8.300 nan 0.000 0.489 40 T N 1.199 115.897 114.554 0.241 0.000 1.802 40 T HA -0.278 4.072 4.350 -0.000 0.000 0.130 40 T C -1.027 173.734 174.700 0.100 0.000 1.916 40 T CA 2.421 64.603 62.100 0.136 0.000 0.914 40 T CB -1.984 66.948 68.868 0.106 0.000 0.817 40 T HN 0.461 nan 8.240 nan 0.000 0.393 41 P HA -0.078 nan 4.420 nan 0.000 0.218 41 P C 1.058 178.396 177.300 0.062 0.000 1.147 41 P CA 1.306 64.445 63.100 0.064 0.000 0.827 41 P CB -0.409 31.323 31.700 0.053 0.000 0.778 42 L N -1.764 119.501 121.223 0.071 0.000 2.791 42 L HA 0.215 4.554 4.340 -0.000 0.000 0.239 42 L C 1.021 177.931 176.870 0.067 0.000 1.203 42 L CA -0.254 54.623 54.840 0.061 0.000 1.002 42 L CB -0.739 41.351 42.059 0.052 0.000 1.295 42 L HN 0.010 nan 8.230 nan 0.000 0.504 43 T N -5.401 109.199 114.554 0.077 0.000 2.944 43 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 43 T C 1.142 175.912 174.700 0.117 0.000 1.010 43 T CA -0.355 61.809 62.100 0.105 0.000 1.025 43 T CB 1.832 70.750 68.868 0.082 0.000 1.079 43 T HN -0.043 nan 8.240 nan 0.000 0.516 44 T N 1.202 115.856 114.554 0.167 0.000 2.833 44 T HA -0.085 4.264 4.350 -0.000 0.000 0.269 44 T C 2.024 176.753 174.700 0.049 0.000 1.054 44 T CA 1.938 64.098 62.100 0.100 0.000 1.135 44 T CB -0.776 68.154 68.868 0.103 0.000 0.869 44 T HN 0.808 nan 8.240 nan 0.000 0.466 45 T N 1.914 116.506 114.554 0.063 0.000 2.881 45 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 45 T C 1.420 176.149 174.700 0.048 0.000 1.068 45 T CA 0.936 63.063 62.100 0.046 0.000 1.131 45 T CB -0.234 68.667 68.868 0.055 0.000 0.871 45 T HN 0.453 nan 8.240 nan 0.000 0.479 46 D N 0.456 120.888 120.400 0.055 0.000 2.355 46 D HA 0.078 4.718 4.640 -0.000 0.000 0.218 46 D C 1.557 177.882 176.300 0.041 0.000 1.004 46 D CA 0.338 54.370 54.000 0.054 0.000 0.880 46 D CB 0.460 41.295 40.800 0.058 0.000 0.911 46 D HN 0.276 nan 8.370 nan 0.000 0.528 47 V N 0.857 120.787 119.914 0.027 0.000 3.565 47 V HA 0.137 4.257 4.120 -0.000 0.000 0.260 47 V C 1.079 177.182 176.094 0.015 0.000 1.231 47 V CA 0.069 62.378 62.300 0.015 0.000 1.100 47 V CB 0.261 32.076 31.823 -0.014 0.000 0.807 47 V HN 0.068 nan 8.190 nan 0.000 0.454 48 A N 0.272 123.096 122.820 0.008 0.000 2.477 48 A HA 0.570 4.890 4.320 -0.000 0.000 0.246 48 A C 1.623 179.210 177.584 0.005 0.000 1.078 48 A CA 0.604 52.637 52.037 -0.006 0.000 0.770 48 A CB 0.534 19.522 19.000 -0.020 0.000 1.011 48 A HN 0.446 nan 8.150 nan 0.000 0.494 49 A N 1.983 124.799 122.820 -0.005 0.000 1.858 49 A HA 0.355 4.675 4.320 -0.000 0.000 0.216 49 A C 1.846 179.408 177.584 -0.036 0.000 1.190 49 A CA 1.913 53.950 52.037 -0.000 0.000 0.617 49 A CB -0.828 18.163 19.000 -0.016 0.000 0.827 49 A HN 2.645 nan 8.150 nan 0.000 0.443 50 G N -2.627 106.128 108.800 -0.074 0.000 2.148 50 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.157 50 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.157 50 G C -0.112 174.713 174.900 -0.124 0.000 1.012 50 G CA 0.038 45.083 45.100 -0.092 0.000 0.677 50 G HN 0.937 nan 8.290 nan 0.000 0.506 51 L N 0.888 122.022 121.223 -0.147 0.000 2.360 51 L HA 0.684 5.024 4.340 -0.000 0.000 0.276 51 L C 0.455 177.268 176.870 -0.096 0.000 1.121 51 L CA -1.491 53.239 54.840 -0.183 0.000 0.845 51 L CB 0.327 42.196 42.059 -0.316 0.000 1.143 51 L HN 0.231 nan 8.230 nan 0.000 0.452 52 W N 7.296 128.479 121.300 -0.195 0.000 2.485 52 W HA 0.419 5.079 4.660 -0.000 0.000 0.315 52 W C -0.328 176.077 176.519 -0.190 0.000 1.304 52 W CA -0.040 57.238 57.345 -0.112 0.000 1.345 52 W CB 0.111 29.563 29.460 -0.013 0.000 1.368 52 W HN 0.667 nan 8.180 nan 0.000 0.497 53 Q N 7.596 127.018 119.800 -0.631 0.000 2.380 53 Q HA 0.275 4.615 4.340 -0.000 0.000 0.245 53 Q C -2.636 172.880 176.000 -0.808 0.000 0.893 53 Q CA -1.511 53.772 55.803 -0.866 0.000 0.922 53 Q CB 1.920 30.417 28.738 -0.402 0.000 1.432 53 Q HN 0.171 nan 8.270 nan 0.000 0.434 54 P HA 0.181 nan 4.420 nan 0.000 0.277 54 P C -1.005 176.285 177.300 -0.017 0.000 1.271 54 P CA -0.360 62.386 63.100 -0.590 0.000 0.795 54 P CB 0.381 31.702 31.700 -0.632 0.000 1.101 55 Y N -0.187 120.003 120.300 -0.184 0.000 2.757 55 Y HA -0.061 4.489 4.550 -0.000 0.000 0.344 55 Y C 2.009 178.038 175.900 0.216 0.000 1.263 55 Y CA 0.030 58.118 58.100 -0.020 0.000 1.493 55 Y CB -0.725 37.669 38.460 -0.110 0.000 1.342 55 Y HN 0.241 nan 8.280 nan 0.000 0.627 56 L N 0.922 122.356 121.223 0.351 0.000 2.046 56 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 56 L C 1.044 177.982 176.870 0.113 0.000 1.077 56 L CA 1.441 56.464 54.840 0.306 0.000 0.747 56 L CB -0.567 41.635 42.059 0.239 0.000 0.896 56 L HN 0.569 nan 8.230 nan 0.000 0.432 57 S N -1.497 114.264 115.700 0.103 0.000 2.638 57 S HA 0.287 4.757 4.470 -0.000 0.000 0.298 57 S C -0.609 174.009 174.600 0.029 0.000 1.111 57 S CA -1.106 57.110 58.200 0.027 0.000 1.027 57 S CB 1.511 64.720 63.200 0.015 0.000 1.064 57 S HN 0.008 nan 8.310 nan 0.000 0.525 58 D N 3.727 124.115 120.400 -0.019 0.000 2.451 58 D HA 0.244 4.883 4.640 -0.000 0.000 0.254 58 D C -1.168 175.118 176.300 -0.022 0.000 1.204 58 D CA -0.553 53.427 54.000 -0.034 0.000 0.896 58 D CB -0.117 40.651 40.800 -0.053 0.000 1.136 58 D HN 0.462 nan 8.370 nan 0.000 0.499 59 P HA 0.117 nan 4.420 nan 0.000 0.312 59 P C 0.712 177.989 177.300 -0.039 0.000 1.307 59 P CA -0.526 62.554 63.100 -0.033 0.000 0.738 59 P CB 1.122 32.763 31.700 -0.099 0.000 1.422 60 N N -0.818 117.862 118.700 -0.033 0.000 2.092 60 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 60 N C 0.617 176.090 175.510 -0.062 0.000 1.040 60 N CA 1.038 54.069 53.050 -0.031 0.000 0.845 60 N CB -0.646 37.834 38.487 -0.011 0.000 1.017 60 N HN 0.383 nan 8.380 nan 0.000 0.426 61 N N 1.755 120.401 118.700 -0.089 0.000 2.426 61 N HA 0.163 4.902 4.740 -0.000 0.000 0.257 61 N C -2.063 173.329 175.510 -0.197 0.000 1.002 61 N CA -1.902 51.060 53.050 -0.146 0.000 0.942 61 N CB 1.587 39.974 38.487 -0.166 0.000 1.112 61 N HN 0.053 nan 8.380 nan 0.000 0.499 62 P HA -0.026 nan 4.420 nan 0.000 0.249 62 P C 0.697 177.824 177.300 -0.289 0.000 1.229 62 P CA 0.509 63.493 63.100 -0.193 0.000 0.788 62 P CB 0.479 32.096 31.700 -0.138 0.000 1.072 63 Q N 0.580 120.120 119.800 -0.433 0.000 2.369 63 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 63 Q C 1.848 177.188 176.000 -1.100 0.000 0.963 63 Q CA 0.971 56.326 55.803 -0.747 0.000 0.894 63 Q CB -0.101 28.114 28.738 -0.871 0.000 0.965 63 Q HN 0.299 nan 8.270 nan 0.000 0.475 64 E N -0.461 119.325 120.200 -0.690 0.000 2.158 64 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 64 E C 1.804 178.305 176.600 -0.165 0.000 0.982 64 E CA 0.660 56.841 56.400 -0.365 0.000 0.823 64 E CB 0.027 29.619 29.700 -0.181 0.000 0.766 64 E HN 0.429 nan 8.360 nan 0.000 0.468 65 A N 1.693 124.402 122.820 -0.185 0.000 1.972 65 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 65 A C 1.620 179.207 177.584 0.006 0.000 1.169 65 A CA 1.559 53.559 52.037 -0.061 0.000 0.635 65 A CB -0.187 18.776 19.000 -0.061 0.000 0.810 65 A HN 0.082 nan 8.150 nan 0.000 0.446 66 D N -1.205 119.139 120.400 -0.094 0.000 2.137 66 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 66 D C 1.729 178.128 176.300 0.165 0.000 0.970 66 D CA 0.748 54.741 54.000 -0.012 0.000 0.837 66 D CB -0.322 40.413 40.800 -0.110 0.000 0.981 66 D HN 0.640 nan 8.370 nan 0.000 0.475 67 W N 1.625 122.974 121.300 0.082 0.000 2.358 67 W HA -0.021 4.639 4.660 -0.000 0.000 0.303 67 W C 2.545 179.171 176.519 0.179 0.000 1.208 67 W CA 0.372 57.779 57.345 0.104 0.000 1.274 67 W CB -1.329 28.180 29.460 0.081 0.000 1.138 67 W HN -0.069 nan 8.180 nan 0.000 0.515 68 S N -0.317 115.626 115.700 0.404 0.000 2.382 68 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 68 S C 1.793 176.792 174.600 0.667 0.000 1.027 68 S CA 1.463 59.930 58.200 0.445 0.000 0.991 68 S CB -0.399 62.911 63.200 0.184 0.000 0.823 68 S HN 0.353 nan 8.310 nan 0.000 0.469 69 Q N 0.869 120.943 119.800 0.457 0.000 2.083 69 Q HA -0.111 4.228 4.340 -0.000 0.000 0.198 69 Q C 2.069 178.256 176.000 0.312 0.000 0.969 69 Q CA 1.078 57.091 55.803 0.349 0.000 0.838 69 Q CB -0.132 28.727 28.738 0.201 0.000 0.900 69 Q HN 0.584 nan 8.270 nan 0.000 0.436 70 Q N -0.566 119.423 119.800 0.315 0.000 2.181 70 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 70 Q C 1.896 178.121 176.000 0.375 0.000 0.980 70 Q CA 1.974 57.966 55.803 0.314 0.000 0.862 70 Q CB 0.046 28.967 28.738 0.304 0.000 0.905 70 Q HN 0.381 nan 8.270 nan 0.000 0.429 71 T N 0.255 115.046 114.554 0.395 0.000 2.770 71 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 71 T C 1.322 176.141 174.700 0.199 0.000 1.039 71 T CA 0.817 63.128 62.100 0.352 0.000 1.142 71 T CB -0.391 68.683 68.868 0.343 0.000 0.868 71 T HN 0.247 nan 8.240 nan 0.000 0.435 72 F N 2.573 122.517 119.950 -0.009 0.000 2.069 72 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 72 F C 2.021 177.666 175.800 -0.259 0.000 1.113 72 F CA 1.648 59.357 58.000 -0.485 0.000 1.214 72 F CB -0.285 38.133 39.000 -0.970 0.000 0.978 72 F HN 0.039 nan 8.300 nan 0.000 0.474 73 D N -0.889 119.615 120.400 0.174 0.000 2.123 73 D HA -0.266 4.373 4.640 -0.000 0.000 0.196 73 D C 1.938 178.268 176.300 0.050 0.000 0.992 73 D CA 1.752 55.833 54.000 0.136 0.000 0.833 73 D CB -0.894 40.009 40.800 0.172 0.000 0.954 73 D HN 0.483 nan 8.370 nan 0.000 0.455 74 Y N 1.107 121.377 120.300 -0.051 0.000 2.224 74 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 74 Y C 2.020 177.751 175.900 -0.283 0.000 1.146 74 Y CA 1.165 59.177 58.100 -0.147 0.000 1.182 74 Y CB -0.325 37.961 38.460 -0.290 0.000 0.983 74 Y HN -0.066 nan 8.280 nan 0.000 0.524 75 L N -0.582 120.331 121.223 -0.517 0.000 2.095 75 L HA -0.153 4.186 4.340 -0.000 0.000 0.204 75 L C 2.545 179.104 176.870 -0.517 0.000 1.080 75 L CA 0.769 55.210 54.840 -0.666 0.000 0.759 75 L CB -0.551 41.175 42.059 -0.554 0.000 0.914 75 L HN 0.282 nan 8.230 nan 0.000 0.439 76 L N 0.063 120.984 121.223 -0.504 0.000 2.131 76 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 76 L C 2.659 179.386 176.870 -0.238 0.000 1.092 76 L CA 1.837 56.437 54.840 -0.401 0.000 0.759 76 L CB -0.160 41.692 42.059 -0.345 0.000 0.903 76 L HN 0.439 nan 8.230 nan 0.000 0.435 77 S N -2.622 112.977 115.700 -0.168 0.000 2.561 77 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 77 S C 1.307 175.820 174.600 -0.144 0.000 0.977 77 S CA 0.297 58.439 58.200 -0.097 0.000 0.926 77 S CB -0.397 62.800 63.200 -0.004 0.000 0.769 77 S HN 0.607 nan 8.310 nan 0.000 0.533 78 H N -0.853 118.012 119.070 -0.342 0.000 2.923 78 H HA 0.341 4.897 4.556 -0.000 0.000 0.268 78 H C 1.340 176.523 175.328 -0.243 0.000 1.148 78 H CA 0.000 55.863 56.048 -0.308 0.000 1.146 78 H CB 0.699 30.189 29.762 -0.454 0.000 1.607 78 H HN 0.276 nan 8.280 nan 0.000 0.566 79 V N 0.482 120.328 119.914 -0.113 0.000 2.490 79 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 79 V C 1.329 177.494 176.094 0.120 0.000 1.061 79 V CA 1.905 64.170 62.300 -0.058 0.000 1.064 79 V CB -0.389 31.370 31.823 -0.105 0.000 0.670 79 V HN 0.581 nan 8.190 nan 0.000 0.461 80 H N -1.101 117.909 119.070 -0.100 0.000 2.486 80 H HA 0.252 4.808 4.556 -0.000 0.000 0.284 80 H C 0.677 175.954 175.328 -0.085 0.000 1.103 80 H CA 0.068 56.070 56.048 -0.076 0.000 1.089 80 H CB 0.366 30.091 29.762 -0.063 0.000 1.603 80 H HN 0.500 nan 8.280 nan 0.000 0.557 81 S N 1.025 116.724 115.700 -0.002 0.000 2.554 81 S HA 0.263 4.733 4.470 -0.000 0.000 0.278 81 S C -2.710 171.863 174.600 -0.046 0.000 1.242 81 S CA -1.767 56.403 58.200 -0.049 0.000 1.051 81 S CB 1.813 64.950 63.200 -0.105 0.000 0.986 81 S HN 0.010 nan 8.310 nan 0.000 0.502 82 P HA 0.394 nan 4.420 nan 0.000 0.256 82 P C -0.553 176.739 177.300 -0.013 0.000 1.688 82 P CA 0.134 63.217 63.100 -0.028 0.000 1.162 82 P CB -0.509 31.180 31.700 -0.018 0.000 1.870 83 N N 0.106 118.784 118.700 -0.037 0.000 2.408 83 N HA -0.006 4.734 4.740 -0.000 0.000 0.332 83 N C 1.398 176.822 175.510 -0.143 0.000 0.852 83 N CA 0.408 53.425 53.050 -0.055 0.000 0.870 83 N CB -0.701 37.751 38.487 -0.060 0.000 2.360 83 N HN 0.118 nan 8.380 nan 0.000 1.062 84 A N 1.476 124.222 122.820 -0.123 0.000 1.908 84 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 84 A C 1.795 179.321 177.584 -0.097 0.000 1.181 84 A CA 2.176 54.127 52.037 -0.142 0.000 0.627 84 A CB -0.633 18.318 19.000 -0.082 0.000 0.818 84 A HN 0.619 nan 8.150 nan 0.000 0.445 85 E N -0.220 119.952 120.200 -0.047 0.000 2.274 85 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 85 E C 1.362 177.965 176.600 0.004 0.000 0.996 85 E CA 1.288 57.683 56.400 -0.009 0.000 0.840 85 E CB -0.424 29.269 29.700 -0.012 0.000 0.772 85 E HN 0.586 nan 8.360 nan 0.000 0.491 86 N N 0.902 119.598 118.700 -0.007 0.000 2.270 86 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 86 N C 1.670 177.208 175.510 0.047 0.000 1.016 86 N CA 1.310 54.394 53.050 0.056 0.000 0.870 86 N CB -0.090 38.477 38.487 0.133 0.000 0.979 86 N HN 0.399 nan 8.380 nan 0.000 0.431 87 L N -4.186 116.951 121.223 -0.144 0.000 2.592 87 L HA 0.513 4.853 4.340 -0.000 0.000 0.227 87 L C 0.946 177.793 176.870 -0.040 0.000 1.127 87 L CA 0.127 54.873 54.840 -0.156 0.000 0.884 87 L CB -0.366 41.361 42.059 -0.554 0.000 1.065 87 L HN 0.029 nan 8.230 nan 0.000 0.457 88 G N 1.464 110.258 108.800 -0.010 0.000 2.246 88 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.273 88 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.273 88 G C -0.428 174.486 174.900 0.023 0.000 1.055 88 G CA 0.459 45.596 45.100 0.061 0.000 0.851 88 G HN 0.336 nan 8.290 nan 0.000 0.500 89 L N 1.009 122.205 121.223 -0.044 0.000 2.296 89 L HA 0.944 5.284 4.340 -0.000 0.000 0.286 89 L C -0.173 176.712 176.870 0.025 0.000 1.023 89 L CA -1.560 53.183 54.840 -0.161 0.000 0.812 89 L CB 0.753 42.645 42.059 -0.279 0.000 1.223 89 L HN 0.579 nan 8.230 nan 0.000 0.421 90 F N 3.268 123.149 119.950 -0.115 0.000 2.713 90 F HA 0.640 5.166 4.527 -0.000 0.000 0.311 90 F C -1.842 173.924 175.800 -0.056 0.000 1.141 90 F CA -1.334 56.624 58.000 -0.070 0.000 0.939 90 F CB 0.835 39.809 39.000 -0.044 0.000 1.325 90 F HN 0.337 nan 8.300 nan 0.000 0.453 91 L N 2.749 124.100 121.223 0.214 0.000 2.334 91 L HA 0.738 5.078 4.340 -0.000 0.000 0.277 91 L C -0.817 176.191 176.870 0.230 0.000 1.075 91 L CA -0.580 54.328 54.840 0.113 0.000 0.804 91 L CB 1.464 43.588 42.059 0.109 0.000 1.174 91 L HN 0.761 nan 8.230 nan 0.000 0.438 92 I N 1.891 122.569 120.570 0.180 0.000 2.710 92 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 92 I C -0.952 175.301 176.117 0.226 0.000 1.318 92 I CA 0.097 61.542 61.300 0.243 0.000 1.045 92 I CB 1.972 40.166 38.000 0.324 0.000 1.307 92 I HN 0.557 nan 8.210 nan 0.000 0.424 93 S N 3.802 119.540 115.700 0.063 0.000 2.681 93 S HA 1.021 5.491 4.470 -0.000 0.000 0.299 93 S C -0.085 174.009 174.600 -0.844 0.000 1.113 93 S CA -0.112 57.907 58.200 -0.302 0.000 1.013 93 S CB 1.826 64.980 63.200 -0.078 0.000 1.076 93 S HN 1.024 nan 8.310 nan 0.000 0.534 94 G N 0.151 107.800 108.800 -1.918 0.000 2.325 94 G HA2 0.452 4.412 3.960 -0.000 0.000 0.295 94 G HA3 0.452 4.412 3.960 -0.000 0.000 0.295 94 G C -2.470 171.277 174.900 -1.921 0.000 1.274 94 G CA -0.753 43.043 45.100 -2.173 0.000 0.857 94 G HN 0.484 nan 8.290 nan 0.000 0.499 95 Y N 0.589 120.391 120.300 -0.831 0.000 2.377 95 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 95 Y C 0.459 176.306 175.900 -0.088 0.000 1.011 95 Y CA -0.989 56.916 58.100 -0.326 0.000 1.093 95 Y CB 1.919 40.172 38.460 -0.344 0.000 1.201 95 Y HN 0.261 nan 8.280 nan 0.000 0.455 96 N N 3.984 122.788 118.700 0.174 0.000 2.417 96 N HA 0.493 5.232 4.740 -0.000 0.000 0.274 96 N C -1.548 173.756 175.510 -0.344 0.000 0.987 96 N CA -0.437 52.642 53.050 0.047 0.000 0.912 96 N CB 1.651 40.358 38.487 0.367 0.000 1.177 96 N HN 0.551 nan 8.380 nan 0.000 0.490 97 L N 3.104 123.945 121.223 -0.636 0.000 2.341 97 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 97 L C -0.860 175.516 176.870 -0.823 0.000 1.005 97 L CA -0.726 53.691 54.840 -0.705 0.000 0.818 97 L CB 0.886 42.360 42.059 -0.974 0.000 1.259 97 L HN 0.318 nan 8.230 nan 0.000 0.418 98 F N 0.129 120.032 119.950 -0.079 0.000 2.593 98 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 98 F C 1.286 177.147 175.800 0.101 0.000 1.060 98 F CA -0.793 57.234 58.000 0.045 0.000 0.940 98 F CB 1.164 40.159 39.000 -0.008 0.000 1.268 98 F HN 0.395 nan 8.300 nan 0.000 0.475 99 H N 0.002 119.309 119.070 0.395 0.000 2.482 99 H HA 0.079 4.635 4.556 -0.000 0.000 0.286 99 H C -0.153 175.261 175.328 0.143 0.000 1.017 99 H CA 1.136 57.304 56.048 0.199 0.000 1.322 99 H CB 0.464 30.275 29.762 0.081 0.000 1.426 99 H HN 0.728 nan 8.280 nan 0.000 0.546 100 E N -0.621 119.706 120.200 0.212 0.000 2.460 100 E HA 0.643 4.993 4.350 -0.000 0.000 0.277 100 E C -1.037 175.417 176.600 -0.244 0.000 1.010 100 E CA -1.137 55.279 56.400 0.026 0.000 0.838 100 E CB 1.354 31.048 29.700 -0.010 0.000 1.448 100 E HN 0.004 nan 8.360 nan 0.000 0.462 101 A N 0.770 123.275 122.820 -0.525 0.000 2.406 101 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 101 A C -0.160 177.010 177.584 -0.689 0.000 1.082 101 A CA -0.103 51.260 52.037 -1.123 0.000 0.786 101 A CB 0.164 18.664 19.000 -0.834 0.000 1.029 101 A HN 0.560 nan 8.150 nan 0.000 0.495 102 I N 0.482 120.627 120.570 -0.708 0.000 2.984 102 I HA 0.382 4.552 4.170 -0.000 0.000 0.303 102 I C -2.624 173.399 176.117 -0.156 0.000 1.381 102 I CA -2.067 58.987 61.300 -0.409 0.000 0.988 102 I CB 2.421 40.032 38.000 -0.649 0.000 1.307 102 I HN 0.483 nan 8.210 nan 0.000 0.460 103 P HA 0.230 nan 4.420 nan 0.000 0.275 103 P C -1.356 176.011 177.300 0.111 0.000 1.228 103 P CA -0.184 62.917 63.100 0.002 0.000 0.786 103 P CB 0.343 32.008 31.700 -0.058 0.000 0.927 104 D N 2.912 123.331 120.400 0.032 0.000 2.506 104 D HA 0.020 4.659 4.640 -0.000 0.000 0.234 104 D C -1.847 174.125 176.300 -0.548 0.000 1.143 104 D CA -0.365 53.472 54.000 -0.271 0.000 0.871 104 D CB -0.462 40.136 40.800 -0.335 0.000 1.190 104 D HN 0.283 nan 8.370 nan 0.000 0.459 105 P HA 0.036 nan 4.420 nan 0.000 0.274 105 P C 0.441 177.141 177.300 -1.000 0.000 1.246 105 P CA -0.334 62.069 63.100 -1.162 0.000 0.795 105 P CB 0.719 31.062 31.700 -2.261 0.000 1.006 106 S N 0.540 115.832 115.700 -0.680 0.000 2.383 106 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 106 S C 1.495 175.877 174.600 -0.364 0.000 1.030 106 S CA 0.813 58.778 58.200 -0.391 0.000 1.002 106 S CB -1.216 61.879 63.200 -0.175 0.000 0.829 106 S HN 0.734 nan 8.310 nan 0.000 0.467 107 W N 3.331 124.475 121.300 -0.261 0.000 3.434 107 W HA 0.327 4.987 4.660 -0.000 0.000 0.297 107 W C 1.116 177.383 176.519 -0.419 0.000 1.295 107 W CA 0.048 57.258 57.345 -0.223 0.000 1.731 107 W CB -0.665 28.784 29.460 -0.019 0.000 1.070 107 W HN 0.491 nan 8.180 nan 0.000 0.726 108 K N 0.851 120.794 120.400 -0.762 0.000 2.211 108 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 108 K C 0.924 177.213 176.600 -0.518 0.000 1.047 108 K CA 1.962 57.581 56.287 -1.113 0.000 0.935 108 K CB -0.309 31.290 32.500 -1.503 0.000 0.728 108 K HN -0.098 nan 8.250 nan 0.000 0.452 109 D N 0.182 120.395 120.400 -0.313 0.000 2.367 109 D HA 0.010 4.650 4.640 -0.000 0.000 0.207 109 D C 1.224 177.414 176.300 -0.184 0.000 1.034 109 D CA 0.642 54.531 54.000 -0.186 0.000 0.861 109 D CB 0.433 41.145 40.800 -0.146 0.000 0.943 109 D HN 0.245 nan 8.370 nan 0.000 0.515 110 T N 0.964 115.388 114.554 -0.218 0.000 2.851 110 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 110 T C 1.447 175.673 174.700 -0.791 0.000 1.043 110 T CA 0.536 62.397 62.100 -0.397 0.000 1.140 110 T CB 0.065 68.733 68.868 -0.334 0.000 0.872 110 T HN 0.072 nan 8.240 nan 0.000 0.446 111 V N 0.461 120.001 119.914 -0.624 0.000 3.503 111 V HA 0.363 4.483 4.120 -0.000 0.000 0.300 111 V C 0.096 176.111 176.094 -0.131 0.000 1.099 111 V CA -1.145 60.845 62.300 -0.517 0.000 1.117 111 V CB -0.012 31.759 31.823 -0.085 0.000 1.122 111 V HN 0.015 nan 8.190 nan 0.000 0.476 112 L N 2.487 123.770 121.223 0.100 0.000 2.275 112 L HA 0.696 5.035 4.340 -0.000 0.000 0.288 112 L C 1.163 178.168 176.870 0.224 0.000 1.046 112 L CA 1.063 55.996 54.840 0.156 0.000 0.805 112 L CB -0.037 42.133 42.059 0.185 0.000 1.193 112 L HN 1.256 nan 8.230 nan 0.000 0.426 113 G N 3.166 112.074 108.800 0.180 0.000 2.273 113 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 113 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 113 G C 0.174 175.226 174.900 0.254 0.000 1.047 113 G CA 0.056 45.272 45.100 0.193 0.000 0.869 113 G HN 0.494 nan 8.290 nan 0.000 0.502 114 F N 1.280 121.291 119.950 0.101 0.000 2.572 114 F HA 0.529 5.056 4.527 -0.000 0.000 0.370 114 F C 1.031 176.865 175.800 0.056 0.000 1.103 114 F CA 0.508 58.551 58.000 0.073 0.000 1.286 114 F CB 0.505 39.439 39.000 -0.110 0.000 1.105 114 F HN 0.671 nan 8.300 nan 0.000 0.583 115 R N 2.820 122.914 120.500 -0.676 0.000 2.712 115 R HA 0.515 4.854 4.340 -0.000 0.000 0.272 115 R C -1.743 174.269 176.300 -0.481 0.000 1.032 115 R CA -1.461 54.358 56.100 -0.467 0.000 0.874 115 R CB 0.546 30.770 30.300 -0.127 0.000 1.256 115 R HN 0.247 nan 8.270 nan 0.000 0.468 116 K N 1.147 121.417 120.400 -0.215 0.000 2.326 116 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 116 K C -0.291 176.272 176.600 -0.061 0.000 1.018 116 K CA -0.328 55.911 56.287 -0.079 0.000 0.962 116 K CB 0.440 32.920 32.500 -0.033 0.000 0.953 116 K HN 0.479 nan 8.250 nan 0.000 0.475 117 L N 2.595 123.783 121.223 -0.058 0.000 2.453 117 L HA 0.071 4.410 4.340 -0.000 0.000 0.272 117 L C 0.898 177.765 176.870 -0.005 0.000 1.182 117 L CA -0.136 54.714 54.840 0.018 0.000 0.858 117 L CB 0.267 42.370 42.059 0.074 0.000 1.120 117 L HN 0.775 nan 8.230 nan 0.000 0.474 118 T N 0.017 114.579 114.554 0.014 0.000 2.849 118 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 118 T C -1.834 172.885 174.700 0.032 0.000 1.004 118 T CA -1.720 60.387 62.100 0.012 0.000 1.021 118 T CB 1.253 70.117 68.868 -0.008 0.000 1.013 118 T HN 0.336 nan 8.240 nan 0.000 0.527 119 P HA -0.057 nan 4.420 nan 0.000 0.215 119 P C 1.537 178.851 177.300 0.024 0.000 1.153 119 P CA 1.146 64.267 63.100 0.036 0.000 0.853 119 P CB 0.045 31.762 31.700 0.029 0.000 0.788 120 R N -0.380 120.124 120.500 0.007 0.000 2.148 120 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 120 R C 2.143 178.428 176.300 -0.025 0.000 1.103 120 R CA 1.062 57.153 56.100 -0.014 0.000 0.983 120 R CB -0.410 29.877 30.300 -0.021 0.000 0.874 120 R HN 0.375 nan 8.270 nan 0.000 0.451 121 E N 0.552 120.759 120.200 0.011 0.000 2.076 121 E HA -0.079 4.270 4.350 -0.000 0.000 0.190 121 E C 1.836 178.471 176.600 0.059 0.000 0.979 121 E CA 0.701 57.126 56.400 0.042 0.000 0.807 121 E CB 0.070 29.866 29.700 0.160 0.000 0.761 121 E HN 0.240 nan 8.360 nan 0.000 0.454 122 L N 1.322 122.608 121.223 0.106 0.000 2.275 122 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 122 L C 1.470 178.389 176.870 0.082 0.000 1.119 122 L CA 0.572 55.512 54.840 0.167 0.000 0.790 122 L CB -0.154 41.990 42.059 0.141 0.000 0.919 122 L HN 0.060 nan 8.230 nan 0.000 0.443 123 D N -0.158 120.240 120.400 -0.003 0.000 2.310 123 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 123 D C 2.165 178.379 176.300 -0.144 0.000 0.965 123 D CA 1.049 55.023 54.000 -0.044 0.000 0.879 123 D CB 0.040 40.814 40.800 -0.044 0.000 0.921 123 D HN 0.397 nan 8.370 nan 0.000 0.510 124 M N -0.682 118.732 119.600 -0.311 0.000 2.492 124 M HA -0.000 4.479 4.480 -0.000 0.000 0.262 124 M C -0.101 175.730 176.300 -0.781 0.000 1.090 124 M CA 0.704 55.623 55.300 -0.635 0.000 1.110 124 M CB 0.206 32.184 32.600 -1.036 0.000 1.407 124 M HN -0.142 nan 8.290 nan 0.000 0.470 125 F N -0.716 119.207 119.950 -0.044 0.000 2.564 125 F HA 0.358 4.885 4.527 -0.000 0.000 0.361 125 F C -1.939 173.900 175.800 0.064 0.000 1.161 125 F CA -2.385 55.623 58.000 0.013 0.000 1.198 125 F CB -0.031 38.971 39.000 0.004 0.000 1.424 125 F HN -0.180 nan 8.300 nan 0.000 0.517 126 P HA -0.170 nan 4.420 nan 0.000 0.217 126 P C 0.878 178.222 177.300 0.073 0.000 1.148 126 P CA 1.509 64.658 63.100 0.081 0.000 0.828 126 P CB 0.326 32.050 31.700 0.040 0.000 0.783 127 D N -3.117 117.323 120.400 0.066 0.000 2.349 127 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 127 D C 0.135 176.182 176.300 -0.421 0.000 1.016 127 D CA 0.618 54.527 54.000 -0.152 0.000 0.870 127 D CB -0.112 40.535 40.800 -0.255 0.000 0.917 127 D HN 0.257 nan 8.370 nan 0.000 0.524 128 Y N -1.280 119.033 120.300 0.021 0.000 2.485 128 Y HA 0.561 5.111 4.550 -0.000 0.000 0.345 128 Y C 1.358 177.288 175.900 0.049 0.000 0.998 128 Y CA -0.996 57.053 58.100 -0.084 0.000 1.059 128 Y CB 2.461 40.791 38.460 -0.216 0.000 1.234 128 Y HN -0.211 nan 8.280 nan 0.000 0.461 129 G N 0.173 109.102 108.800 0.215 0.000 3.274 129 G HA2 0.144 4.104 3.960 -0.000 0.000 0.250 129 G HA3 0.144 4.104 3.960 -0.000 0.000 0.250 129 G C -1.112 173.955 174.900 0.279 0.000 1.024 129 G CA 0.225 45.449 45.100 0.207 0.000 0.840 129 G HN 0.518 nan 8.290 nan 0.000 0.522 130 Y N -0.538 119.840 120.300 0.130 0.000 2.638 130 Y HA 0.611 5.161 4.550 -0.000 0.000 0.335 130 Y C -0.038 175.939 175.900 0.128 0.000 1.155 130 Y CA -0.079 58.088 58.100 0.112 0.000 1.046 130 Y CB 1.873 40.378 38.460 0.074 0.000 1.303 130 Y HN 0.378 nan 8.280 nan 0.000 0.460 131 G N 0.746 109.246 108.800 -0.501 0.000 2.313 131 G HA2 0.320 4.280 3.960 -0.000 0.000 0.296 131 G HA3 0.320 4.280 3.960 -0.000 0.000 0.296 131 G C -2.440 172.261 174.900 -0.332 0.000 1.356 131 G CA -0.996 43.923 45.100 -0.302 0.000 0.833 131 G HN 0.502 nan 8.290 nan 0.000 0.552 132 W N -0.944 120.386 121.300 0.049 0.000 2.762 132 W HA 0.819 5.479 4.660 -0.000 0.000 0.355 132 W C -1.053 175.479 176.519 0.022 0.000 1.124 132 W CA -1.579 55.734 57.345 -0.052 0.000 1.141 132 W CB 1.692 31.218 29.460 0.111 0.000 1.432 132 W HN 0.455 nan 8.180 nan 0.000 0.586 133 F N 2.560 122.526 119.950 0.027 0.000 2.556 133 F HA 0.507 5.034 4.527 0.000 0.000 0.314 133 F C -0.139 175.670 175.800 0.015 0.000 1.106 133 F CA -0.361 57.559 58.000 -0.135 0.000 0.911 133 F CB 1.173 40.016 39.000 -0.261 0.000 1.190 133 F HN 0.392 nan 8.300 nan 0.000 0.448 134 H N 0.943 119.783 119.070 -0.383 0.000 2.932 134 H HA 0.434 4.990 4.556 -0.000 0.000 0.307 134 H C -1.835 173.424 175.328 -0.115 0.000 1.391 134 H CA -1.027 55.021 56.048 -0.000 0.000 1.130 134 H CB 1.212 31.177 29.762 0.338 0.000 1.836 134 H HN 0.419 nan 8.280 nan 0.000 0.522 135 T N 1.104 115.794 114.554 0.227 0.000 2.794 135 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 135 T C 0.016 174.971 174.700 0.426 0.000 0.987 135 T CA -0.369 61.854 62.100 0.206 0.000 0.993 135 T CB 1.725 70.714 68.868 0.201 0.000 0.939 135 T HN 0.620 nan 8.240 nan 0.000 0.449 136 S N 2.087 118.020 115.700 0.388 0.000 3.132 136 S HA 0.843 5.312 4.470 -0.000 0.000 0.322 136 S C -1.676 173.013 174.600 0.148 0.000 1.124 136 S CA -0.721 57.737 58.200 0.430 0.000 0.906 136 S CB 0.677 64.169 63.200 0.488 0.000 1.349 136 S HN 0.563 nan 8.310 nan 0.000 0.686 137 L N 1.494 122.728 121.223 0.018 0.000 2.422 137 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 137 L C -1.266 175.460 176.870 -0.240 0.000 0.984 137 L CA -0.559 54.148 54.840 -0.221 0.000 0.819 137 L CB 1.954 43.727 42.059 -0.477 0.000 1.330 137 L HN 0.560 nan 8.230 nan 0.000 0.410 138 I N 3.374 123.647 120.570 -0.494 0.000 2.433 138 I HA 0.338 4.507 4.170 -0.000 0.000 0.292 138 I C -1.177 174.602 176.117 -0.563 0.000 1.001 138 I CA -0.695 60.266 61.300 -0.565 0.000 1.119 138 I CB 2.306 39.761 38.000 -0.909 0.000 1.289 138 I HN 0.285 nan 8.210 nan 0.000 0.438 139 L N 7.303 128.319 121.223 -0.345 0.000 2.318 139 L HA 0.394 4.733 4.340 -0.000 0.000 0.277 139 L C -0.381 176.380 176.870 -0.182 0.000 1.008 139 L CA -0.143 54.508 54.840 -0.314 0.000 0.846 139 L CB 1.063 42.895 42.059 -0.377 0.000 1.220 139 L HN 0.462 nan 8.230 nan 0.000 0.423 140 E N 3.476 123.619 120.200 -0.094 0.000 2.217 140 E HA 0.195 4.544 4.350 -0.000 0.000 0.279 140 E C 0.941 177.584 176.600 0.072 0.000 1.068 140 E CA 0.342 56.750 56.400 0.013 0.000 0.882 140 E CB 1.094 30.844 29.700 0.084 0.000 1.039 140 E HN 0.894 nan 8.360 nan 0.000 0.418 141 G N 4.051 112.895 108.800 0.073 0.000 2.529 141 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 141 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 141 G C 1.446 176.421 174.900 0.125 0.000 1.177 141 G CA 0.840 46.009 45.100 0.115 0.000 0.773 141 G HN 0.448 nan 8.290 nan 0.000 0.573 142 K N 0.090 120.548 120.400 0.096 0.000 2.044 142 K HA -0.121 4.198 4.320 -0.000 0.000 0.210 142 K C 2.471 179.136 176.600 0.109 0.000 1.049 142 K CA 1.547 57.888 56.287 0.090 0.000 0.927 142 K CB -0.123 32.420 32.500 0.072 0.000 0.713 142 K HN 0.275 nan 8.250 nan 0.000 0.443 143 N N -0.497 118.279 118.700 0.127 0.000 2.109 143 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 143 N C 1.782 177.432 175.510 0.233 0.000 1.034 143 N CA 1.027 54.168 53.050 0.152 0.000 0.846 143 N CB -0.448 38.117 38.487 0.130 0.000 1.010 143 N HN 0.161 nan 8.380 nan 0.000 0.425 144 Y N 1.991 122.334 120.300 0.072 0.000 2.102 144 Y HA -0.187 4.363 4.550 -0.000 0.000 0.280 144 Y C 2.216 178.247 175.900 0.219 0.000 1.178 144 Y CA 1.142 59.306 58.100 0.107 0.000 1.146 144 Y CB -0.611 37.849 38.460 0.001 0.000 0.968 144 Y HN -0.035 nan 8.280 nan 0.000 0.504 145 L N 0.309 121.601 121.223 0.114 0.000 2.131 145 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 145 L C 2.587 179.479 176.870 0.036 0.000 1.092 145 L CA 2.071 56.924 54.840 0.022 0.000 0.759 145 L CB -1.263 40.837 42.059 0.069 0.000 0.903 145 L HN 0.419 nan 8.230 nan 0.000 0.435 146 Q N -1.455 118.397 119.800 0.086 0.000 2.137 146 Q HA -0.217 4.123 4.340 -0.000 0.000 0.198 146 Q C 2.223 178.258 176.000 0.058 0.000 0.960 146 Q CA 1.387 57.222 55.803 0.053 0.000 0.847 146 Q CB -0.423 28.358 28.738 0.072 0.000 0.915 146 Q HN 0.629 nan 8.270 nan 0.000 0.448 147 W N 1.108 122.383 121.300 -0.041 0.000 2.355 147 W HA -0.219 4.440 4.660 -0.000 0.000 0.309 147 W C 1.201 177.671 176.519 -0.081 0.000 1.206 147 W CA 1.032 58.355 57.345 -0.036 0.000 1.284 147 W CB -0.508 28.966 29.460 0.024 0.000 1.145 147 W HN 0.229 nan 8.180 nan 0.000 0.502 148 L N 1.082 122.157 121.223 -0.246 0.000 2.083 148 L HA -0.238 4.101 4.340 -0.000 0.000 0.209 148 L C 2.651 179.362 176.870 -0.264 0.000 1.083 148 L CA 2.078 56.697 54.840 -0.370 0.000 0.752 148 L CB -1.219 40.708 42.059 -0.220 0.000 0.899 148 L HN -0.064 nan 8.230 nan 0.000 0.433 149 T N -0.840 113.613 114.554 -0.169 0.000 2.720 149 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 149 T C 1.736 176.260 174.700 -0.292 0.000 1.037 149 T CA 1.459 63.436 62.100 -0.204 0.000 1.144 149 T CB -0.145 68.568 68.868 -0.259 0.000 0.864 149 T HN 0.389 nan 8.240 nan 0.000 0.444 150 E N 0.313 120.333 120.200 -0.299 0.000 2.072 150 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 150 E C 2.660 179.052 176.600 -0.346 0.000 0.985 150 E CA 0.585 56.808 56.400 -0.296 0.000 0.801 150 E CB 0.061 29.612 29.700 -0.248 0.000 0.750 150 E HN 0.143 nan 8.360 nan 0.000 0.452 151 R N 0.358 120.554 120.500 -0.507 0.000 2.073 151 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 151 R C 2.263 178.382 176.300 -0.303 0.000 1.134 151 R CA 0.850 56.663 56.100 -0.479 0.000 0.952 151 R CB -0.901 29.025 30.300 -0.624 0.000 0.850 151 R HN 0.173 nan 8.270 nan 0.000 0.433 152 L N 0.651 121.738 121.223 -0.227 0.000 2.046 152 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 152 L C 2.272 179.087 176.870 -0.092 0.000 1.077 152 L CA 1.867 56.641 54.840 -0.111 0.000 0.747 152 L CB -1.445 40.697 42.059 0.138 0.000 0.896 152 L HN 0.184 nan 8.230 nan 0.000 0.432 153 T N -0.827 113.659 114.554 -0.113 0.000 2.788 153 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 153 T C 1.701 176.324 174.700 -0.130 0.000 1.044 153 T CA 1.286 63.312 62.100 -0.123 0.000 1.139 153 T CB -0.117 68.622 68.868 -0.215 0.000 0.867 153 T HN 0.427 nan 8.240 nan 0.000 0.454 154 E N 0.632 120.734 120.200 -0.164 0.000 2.204 154 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 154 E C 1.903 178.408 176.600 -0.158 0.000 0.989 154 E CA 0.512 56.824 56.400 -0.147 0.000 0.824 154 E CB 0.083 29.691 29.700 -0.154 0.000 0.756 154 E HN 0.277 nan 8.360 nan 0.000 0.477 155 R N -0.144 120.213 120.500 -0.238 0.000 2.356 155 R HA 0.129 4.469 4.340 -0.000 0.000 0.234 155 R C 1.017 177.179 176.300 -0.230 0.000 0.929 155 R CA 0.651 56.531 56.100 -0.367 0.000 1.084 155 R CB 0.324 30.079 30.300 -0.909 0.000 1.105 155 R HN 0.252 nan 8.270 nan 0.000 0.515 156 G N 0.826 109.559 108.800 -0.113 0.000 2.148 156 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 156 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 156 G C 0.180 175.088 174.900 0.012 0.000 0.981 156 G CA 0.199 45.284 45.100 -0.024 0.000 0.670 156 G HN 0.188 nan 8.290 nan 0.000 0.528 157 V N 2.118 122.027 119.914 -0.009 0.000 2.439 157 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 157 V C 0.777 176.974 176.094 0.171 0.000 1.040 157 V CA -0.171 62.160 62.300 0.050 0.000 1.002 157 V CB 1.163 32.992 31.823 0.009 0.000 1.000 157 V HN 0.245 nan 8.190 nan 0.000 0.477 158 K N 4.417 124.901 120.400 0.141 0.000 2.143 158 K HA 0.541 4.861 4.320 -0.000 0.000 0.272 158 K C -0.981 175.682 176.600 0.106 0.000 1.001 158 K CA -0.294 56.080 56.287 0.145 0.000 0.915 158 K CB 1.455 34.084 32.500 0.215 0.000 1.047 158 K HN 0.389 nan 8.250 nan 0.000 0.458 159 F N 1.792 121.521 119.950 -0.369 0.000 2.495 159 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 159 F C -0.407 175.000 175.800 -0.656 0.000 1.103 159 F CA -0.795 57.057 58.000 -0.248 0.000 0.949 159 F CB 1.055 39.886 39.000 -0.281 0.000 1.142 159 F HN 0.298 nan 8.300 nan 0.000 0.457 160 F N 0.523 120.668 119.950 0.324 0.000 2.569 160 F HA 0.406 4.933 4.527 -0.000 0.000 0.312 160 F C -0.571 175.404 175.800 0.291 0.000 1.109 160 F CA -1.143 56.972 58.000 0.192 0.000 0.919 160 F CB 2.074 41.131 39.000 0.096 0.000 1.211 160 F HN 0.348 nan 8.300 nan 0.000 0.446 161 Q N 4.318 124.308 119.800 0.318 0.000 2.390 161 Q HA 0.673 5.012 4.340 -0.000 0.000 0.249 161 Q C -0.916 175.192 176.000 0.179 0.000 0.996 161 Q CA -0.381 55.663 55.803 0.402 0.000 0.899 161 Q CB 1.063 29.991 28.738 0.318 0.000 1.216 161 Q HN 0.749 nan 8.270 nan 0.000 0.465 162 R N 1.213 121.786 120.500 0.121 0.000 2.629 162 R HA 0.452 4.791 4.340 -0.000 0.000 0.266 162 R C -1.576 174.703 176.300 -0.035 0.000 1.051 162 R CA -1.164 54.927 56.100 -0.015 0.000 0.895 162 R CB 0.983 31.195 30.300 -0.147 0.000 1.246 162 R HN 0.457 nan 8.270 nan 0.000 0.459 163 K N 2.227 122.588 120.400 -0.064 0.000 2.267 163 K HA 0.266 4.586 4.320 -0.000 0.000 0.282 163 K C -0.850 175.705 176.600 -0.074 0.000 1.078 163 K CA -0.569 55.669 56.287 -0.082 0.000 0.903 163 K CB 1.468 33.906 32.500 -0.104 0.000 1.111 163 K HN 0.460 nan 8.250 nan 0.000 0.475 164 V N 5.220 125.102 119.914 -0.054 0.000 2.488 164 V HA 0.036 4.155 4.120 -0.000 0.000 0.277 164 V C 0.906 176.950 176.094 -0.084 0.000 1.046 164 V CA -0.152 62.125 62.300 -0.039 0.000 0.986 164 V CB 1.231 33.072 31.823 0.029 0.000 0.989 164 V HN 0.891 nan 8.190 nan 0.000 0.475 165 E N 2.505 122.657 120.200 -0.080 0.000 2.318 165 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 165 E C 0.690 177.214 176.600 -0.125 0.000 0.998 165 E CA 0.603 56.945 56.400 -0.096 0.000 0.859 165 E CB 0.624 30.281 29.700 -0.071 0.000 0.812 165 E HN 0.821 nan 8.360 nan 0.000 0.492 166 S N -1.437 114.190 115.700 -0.121 0.000 2.552 166 S HA 0.270 4.740 4.470 -0.000 0.000 0.272 166 S C 0.108 174.660 174.600 -0.079 0.000 1.150 166 S CA -0.729 57.380 58.200 -0.153 0.000 0.849 166 S CB -0.029 63.136 63.200 -0.058 0.000 1.113 166 S HN -0.143 nan 8.310 nan 0.000 0.458 167 F N 1.335 121.307 119.950 0.038 0.000 2.216 167 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 167 F C 2.558 178.373 175.800 0.026 0.000 1.085 167 F CA 1.589 59.611 58.000 0.037 0.000 1.326 167 F CB -0.412 38.613 39.000 0.042 0.000 1.027 167 F HN 0.911 nan 8.300 nan 0.000 0.497 168 E N 0.871 121.181 120.200 0.185 0.000 2.072 168 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 168 E C 2.202 178.849 176.600 0.079 0.000 0.985 168 E CA 1.393 57.859 56.400 0.111 0.000 0.801 168 E CB -0.206 29.539 29.700 0.075 0.000 0.750 168 E HN 0.645 nan 8.360 nan 0.000 0.452 169 E N 0.228 120.466 120.200 0.062 0.000 2.153 169 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 169 E C 2.028 178.669 176.600 0.069 0.000 0.988 169 E CA 1.422 57.848 56.400 0.044 0.000 0.811 169 E CB -0.047 29.665 29.700 0.019 0.000 0.746 169 E HN 0.170 nan 8.360 nan 0.000 0.466 170 V N 1.532 121.510 119.914 0.107 0.000 2.379 170 V HA -0.138 3.981 4.120 -0.000 0.000 0.245 170 V C 2.629 178.772 176.094 0.081 0.000 1.044 170 V CA 1.597 63.974 62.300 0.128 0.000 1.036 170 V CB -0.574 31.349 31.823 0.166 0.000 0.664 170 V HN 0.480 nan 8.190 nan 0.000 0.453 171 A N 0.059 122.926 122.820 0.078 0.000 1.898 171 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 171 A C 2.370 179.972 177.584 0.031 0.000 1.181 171 A CA 1.535 53.599 52.037 0.044 0.000 0.620 171 A CB -0.502 18.524 19.000 0.044 0.000 0.819 171 A HN 0.453 nan 8.150 nan 0.000 0.442 172 R N -0.265 120.257 120.500 0.036 0.000 2.159 172 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 172 R C 1.504 177.815 176.300 0.019 0.000 1.131 172 R CA 1.378 57.492 56.100 0.024 0.000 0.982 172 R CB -0.210 30.103 30.300 0.022 0.000 0.868 172 R HN 0.653 nan 8.270 nan 0.000 0.453 173 E N -0.744 119.473 120.200 0.028 0.000 2.502 173 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 173 E C 0.611 177.220 176.600 0.015 0.000 1.062 173 E CA 0.401 56.815 56.400 0.024 0.000 0.867 173 E CB 0.479 30.206 29.700 0.045 0.000 0.888 173 E HN 0.535 nan 8.360 nan 0.000 0.510 174 G N 0.947 109.754 108.800 0.011 0.000 2.138 174 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.193 174 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.193 174 G C 0.202 175.099 174.900 -0.005 0.000 0.998 174 G CA -0.110 44.991 45.100 0.002 0.000 0.668 174 G HN 0.389 nan 8.290 nan 0.000 0.516 175 A N 0.044 122.861 122.820 -0.006 0.000 2.440 175 A HA 0.581 4.901 4.320 -0.000 0.000 0.251 175 A C 1.112 178.683 177.584 -0.023 0.000 1.089 175 A CA 0.700 52.724 52.037 -0.021 0.000 0.779 175 A CB 0.383 19.366 19.000 -0.028 0.000 1.022 175 A HN 0.190 nan 8.150 nan 0.000 0.492 176 D N 0.795 121.179 120.400 -0.026 0.000 2.277 176 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 176 D C -0.014 176.252 176.300 -0.056 0.000 0.970 176 D CA 1.237 55.212 54.000 -0.041 0.000 0.874 176 D CB 0.382 41.157 40.800 -0.042 0.000 0.982 176 D HN 0.259 nan 8.370 nan 0.000 0.504 177 V N 1.785 121.681 119.914 -0.029 0.000 2.638 177 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 177 V C -0.332 175.744 176.094 -0.029 0.000 1.052 177 V CA -0.717 61.568 62.300 -0.026 0.000 0.885 177 V CB 2.733 34.587 31.823 0.052 0.000 0.999 177 V HN -0.090 nan 8.190 nan 0.000 0.424 178 I N 4.533 125.059 120.570 -0.073 0.000 2.339 178 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 178 I C -0.537 175.531 176.117 -0.082 0.000 0.994 178 I CA -0.836 60.423 61.300 -0.068 0.000 1.191 178 I CB 1.914 39.874 38.000 -0.067 0.000 1.343 178 I HN 0.286 nan 8.210 nan 0.000 0.458 179 V N 6.146 126.041 119.914 -0.032 0.000 2.350 179 V HA 0.190 4.310 4.120 -0.000 0.000 0.276 179 V C 0.322 176.448 176.094 0.054 0.000 1.028 179 V CA -0.621 61.671 62.300 -0.014 0.000 0.860 179 V CB 1.121 32.933 31.823 -0.019 0.000 0.990 179 V HN 0.741 nan 8.190 nan 0.000 0.453 180 N N 4.325 123.087 118.700 0.102 0.000 2.500 180 N HA 0.234 4.974 4.740 -0.000 0.000 0.236 180 N C -0.664 175.027 175.510 0.302 0.000 1.022 180 N CA -0.406 52.807 53.050 0.271 0.000 0.935 180 N CB 0.696 39.452 38.487 0.449 0.000 1.147 180 N HN 0.713 nan 8.380 nan 0.000 0.512 181 C N 2.839 122.270 119.300 0.219 0.000 3.114 181 C HA 0.182 4.641 4.460 -0.000 0.000 0.215 181 C C 1.533 176.627 174.990 0.173 0.000 1.759 181 C CA -0.599 58.536 59.018 0.195 0.000 1.455 181 C CB -1.145 26.658 27.740 0.105 0.000 2.528 181 C HN 0.747 nan 8.230 nan 0.000 0.511 182 T N -2.206 112.465 114.554 0.195 0.000 3.086 182 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 182 T C 1.449 176.300 174.700 0.253 0.000 1.074 182 T CA 0.758 62.970 62.100 0.187 0.000 0.988 182 T CB 0.316 69.260 68.868 0.127 0.000 0.988 182 T HN 0.964 nan 8.240 nan 0.000 0.530 183 G N 1.596 110.519 108.800 0.205 0.000 2.611 183 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.301 183 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.301 183 G C 0.945 175.846 174.900 0.002 0.000 1.233 183 G CA 0.353 45.544 45.100 0.152 0.000 0.993 183 G HN 0.679 nan 8.290 nan 0.000 0.553 184 V N 0.802 120.559 119.914 -0.262 0.000 3.078 184 V HA 0.057 4.177 4.120 -0.000 0.000 0.265 184 V C 1.654 177.549 176.094 -0.333 0.000 1.122 184 V CA 2.309 64.321 62.300 -0.480 0.000 1.141 184 V CB -0.426 30.871 31.823 -0.877 0.000 0.735 184 V HN 0.572 nan 8.190 nan 0.000 0.498 185 W N -1.103 120.249 121.300 0.088 0.000 3.239 185 W HA 0.418 5.078 4.660 -0.000 0.000 0.368 185 W C 1.943 178.413 176.519 -0.081 0.000 1.154 185 W CA 0.251 57.626 57.345 0.049 0.000 1.860 185 W CB -0.394 29.085 29.460 0.031 0.000 1.094 185 W HN 0.393 nan 8.180 nan 0.000 0.643 186 A N 0.732 123.520 122.820 -0.053 0.000 1.969 186 A HA -0.011 4.308 4.320 -0.000 0.000 0.218 186 A C 2.351 179.821 177.584 -0.191 0.000 1.169 186 A CA 1.906 53.774 52.037 -0.282 0.000 0.635 186 A CB -1.063 17.327 19.000 -1.018 0.000 0.810 186 A HN 0.248 nan 8.150 nan 0.000 0.445 187 G N -0.292 108.441 108.800 -0.111 0.000 2.485 187 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.221 187 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.221 187 G C 1.559 176.430 174.900 -0.048 0.000 1.115 187 G CA 1.253 46.327 45.100 -0.043 0.000 0.751 187 G HN 0.823 nan 8.290 nan 0.000 0.567 188 A N -0.168 122.620 122.820 -0.053 0.000 2.121 188 A HA 0.290 4.609 4.320 -0.000 0.000 0.218 188 A C 2.225 179.729 177.584 -0.133 0.000 1.154 188 A CA 0.807 52.795 52.037 -0.081 0.000 0.679 188 A CB -0.130 18.830 19.000 -0.067 0.000 0.795 188 A HN 0.396 nan 8.150 nan 0.000 0.458 189 L N -2.283 118.830 121.223 -0.183 0.000 2.515 189 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 189 L C 0.874 177.622 176.870 -0.203 0.000 1.079 189 L CA 0.290 54.900 54.840 -0.383 0.000 0.857 189 L CB 0.391 41.987 42.059 -0.772 0.000 1.050 189 L HN 0.550 nan 8.230 nan 0.000 0.476 190 Q N 0.875 120.662 119.800 -0.022 0.000 2.476 190 Q HA 0.168 4.508 4.340 -0.000 0.000 0.236 190 Q C -0.793 175.245 176.000 0.063 0.000 0.844 190 Q CA -0.609 55.258 55.803 0.107 0.000 0.972 190 Q CB 1.447 30.373 28.738 0.314 0.000 1.498 190 Q HN 0.247 nan 8.270 nan 0.000 0.454 191 R N 2.063 122.590 120.500 0.045 0.000 2.585 191 R HA 0.119 4.458 4.340 -0.000 0.000 0.275 191 R C -0.951 175.383 176.300 0.055 0.000 1.018 191 R CA 0.505 56.626 56.100 0.034 0.000 1.072 191 R CB 0.515 30.830 30.300 0.026 0.000 0.953 191 R HN 0.398 nan 8.270 nan 0.000 0.419 192 D N 4.482 124.918 120.400 0.059 0.000 2.330 192 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 192 D C -1.856 174.496 176.300 0.086 0.000 1.306 192 D CA -2.212 51.842 54.000 0.088 0.000 0.956 192 D CB 1.692 42.580 40.800 0.147 0.000 1.261 192 D HN 0.469 nan 8.370 nan 0.000 0.544 193 P HA -0.035 nan 4.420 nan 0.000 0.228 193 P C 1.407 178.752 177.300 0.075 0.000 1.151 193 P CA 0.324 63.465 63.100 0.068 0.000 0.770 193 P CB 0.546 32.279 31.700 0.055 0.000 0.786 194 L N -1.574 119.699 121.223 0.082 0.000 2.492 194 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 194 L C 1.153 178.082 176.870 0.099 0.000 1.132 194 L CA -0.128 54.761 54.840 0.083 0.000 0.850 194 L CB -0.248 41.855 42.059 0.074 0.000 0.966 194 L HN 0.019 nan 8.230 nan 0.000 0.454 195 L N 1.358 122.649 121.223 0.113 0.000 2.275 195 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 195 L C -0.243 176.666 176.870 0.065 0.000 1.046 195 L CA 0.142 55.052 54.840 0.115 0.000 0.805 195 L CB 0.943 43.099 42.059 0.162 0.000 1.193 195 L HN 0.119 nan 8.230 nan 0.000 0.426 196 Q N 5.007 124.812 119.800 0.008 0.000 2.565 196 Q HA 0.643 4.983 4.340 -0.000 0.000 0.294 196 Q C -3.061 172.776 176.000 -0.272 0.000 1.005 196 Q CA -2.107 53.642 55.803 -0.091 0.000 0.771 196 Q CB 2.189 30.903 28.738 -0.040 0.000 1.486 196 Q HN 0.357 nan 8.270 nan 0.000 0.422 197 P HA 0.215 nan 4.420 nan 0.000 0.292 197 P C -0.414 176.595 177.300 -0.485 0.000 1.287 197 P CA -0.069 62.609 63.100 -0.704 0.000 0.800 197 P CB 1.122 31.936 31.700 -1.477 0.000 0.945 198 G N 3.577 112.139 108.800 -0.397 0.000 2.922 198 G HA2 0.191 4.151 3.960 -0.000 0.000 0.335 198 G HA3 0.191 4.151 3.960 -0.000 0.000 0.335 198 G C 0.148 174.747 174.900 -0.502 0.000 1.016 198 G CA -0.522 44.146 45.100 -0.721 0.000 1.306 198 G HN 0.419 nan 8.290 nan 0.000 0.465 199 R N 1.561 121.830 120.500 -0.385 0.000 2.522 199 R HA 0.341 4.681 4.340 -0.000 0.000 0.284 199 R C 0.357 176.534 176.300 -0.205 0.000 1.032 199 R CA 0.445 56.444 56.100 -0.169 0.000 1.049 199 R CB 0.432 30.709 30.300 -0.039 0.000 0.956 199 R HN 0.452 nan 8.270 nan 0.000 0.422 200 G N 2.436 111.126 108.800 -0.183 0.000 2.563 200 G HA2 0.345 4.305 3.960 -0.000 0.000 0.302 200 G HA3 0.345 4.305 3.960 -0.000 0.000 0.302 200 G C -1.696 173.143 174.900 -0.100 0.000 1.301 200 G CA -0.480 44.565 45.100 -0.091 0.000 0.965 200 G HN 0.572 nan 8.290 nan 0.000 0.480 201 Q N -0.530 119.246 119.800 -0.040 0.000 2.397 201 Q HA 0.682 5.021 4.340 -0.000 0.000 0.275 201 Q C -1.236 174.754 176.000 -0.017 0.000 1.090 201 Q CA -0.830 54.953 55.803 -0.032 0.000 0.809 201 Q CB 2.439 31.169 28.738 -0.013 0.000 1.362 201 Q HN 0.714 nan 8.270 nan 0.000 0.431 202 I N -1.151 119.415 120.570 -0.006 0.000 2.994 202 I HA 0.573 4.742 4.170 -0.000 0.000 0.306 202 I C -1.162 174.961 176.117 0.010 0.000 1.195 202 I CA -0.957 60.343 61.300 -0.002 0.000 1.001 202 I CB 2.186 40.217 38.000 0.052 0.000 1.244 202 I HN 0.542 nan 8.210 nan 0.000 0.437 203 M N 2.867 122.472 119.600 0.009 0.000 2.472 203 M HA 0.552 5.032 4.480 -0.000 0.000 0.331 203 M C -0.825 175.504 176.300 0.048 0.000 1.170 203 M CA -0.625 54.693 55.300 0.031 0.000 1.009 203 M CB 2.057 34.677 32.600 0.034 0.000 1.672 203 M HN 0.497 nan 8.290 nan 0.000 0.453 204 K N 1.887 122.317 120.400 0.050 0.000 2.274 204 K HA 0.707 5.026 4.320 -0.000 0.000 0.262 204 K C -1.418 175.214 176.600 0.053 0.000 0.961 204 K CA -0.663 55.654 56.287 0.049 0.000 0.833 204 K CB 2.567 35.093 32.500 0.042 0.000 1.102 204 K HN 0.403 nan 8.250 nan 0.000 0.436 205 V N 1.781 121.725 119.914 0.050 0.000 2.962 205 V HA 0.130 4.250 4.120 -0.000 0.000 0.313 205 V C -1.256 174.840 176.094 0.004 0.000 1.099 205 V CA -0.783 61.554 62.300 0.061 0.000 0.971 205 V CB 2.381 34.279 31.823 0.126 0.000 1.028 205 V HN 0.732 nan 8.190 nan 0.000 0.430 206 D N 3.572 123.980 120.400 0.013 0.000 2.411 206 D HA 0.620 5.260 4.640 -0.000 0.000 0.225 206 D C 0.021 176.235 176.300 -0.143 0.000 1.156 206 D CA 0.269 54.250 54.000 -0.031 0.000 0.874 206 D CB 1.030 41.848 40.800 0.030 0.000 1.034 206 D HN 0.731 nan 8.370 nan 0.000 0.502 207 A N 4.940 127.530 122.820 -0.384 0.000 3.415 207 A HA 0.310 4.630 4.320 -0.000 0.000 0.244 207 A C -1.972 175.002 177.584 -1.015 0.000 0.988 207 A CA -0.737 50.643 52.037 -1.095 0.000 0.991 207 A CB 0.699 19.122 19.000 -0.963 0.000 1.240 207 A HN 0.423 nan 8.150 nan 0.000 0.541 208 P HA -0.104 nan 4.420 nan 0.000 0.239 208 P C 0.827 178.095 177.300 -0.054 0.000 1.184 208 P CA 0.611 63.606 63.100 -0.174 0.000 0.760 208 P CB -0.434 31.256 31.700 -0.016 0.000 0.884 209 W N -1.389 119.923 121.300 0.019 0.000 3.047 209 W HA 0.296 4.955 4.660 -0.000 0.000 0.250 209 W C 0.509 177.044 176.519 0.026 0.000 1.314 209 W CA -0.358 56.997 57.345 0.017 0.000 1.540 209 W CB -0.982 28.491 29.460 0.023 0.000 1.127 209 W HN -0.302 nan 8.180 nan 0.000 0.679 210 M N 2.776 122.171 119.600 -0.342 0.000 2.108 210 M HA 0.187 4.667 4.480 -0.000 0.000 0.347 210 M C 0.387 176.636 176.300 -0.086 0.000 1.326 210 M CA 0.249 55.437 55.300 -0.188 0.000 1.126 210 M CB 1.179 33.593 32.600 -0.312 0.000 1.606 210 M HN -0.053 nan 8.290 nan 0.000 0.462 211 K N 1.256 121.614 120.400 -0.069 0.000 2.373 211 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 211 K C 0.328 176.749 176.600 -0.300 0.000 1.054 211 K CA 0.408 56.579 56.287 -0.193 0.000 1.065 211 K CB 0.694 33.019 32.500 -0.292 0.000 0.886 211 K HN 0.612 nan 8.250 nan 0.000 0.546 212 H N 0.070 119.211 119.070 0.118 0.000 2.771 212 H HA 0.315 4.871 4.556 -0.000 0.000 0.367 212 H C -0.213 175.181 175.328 0.110 0.000 1.172 212 H CA -1.028 55.055 56.048 0.059 0.000 1.186 212 H CB 1.231 31.068 29.762 0.124 0.000 1.790 212 H HN -0.117 nan 8.280 nan 0.000 0.556 213 F N -0.155 119.918 119.950 0.206 0.000 2.399 213 F HA 0.671 5.198 4.527 -0.000 0.000 0.328 213 F C -0.503 175.390 175.800 0.155 0.000 1.084 213 F CA -1.093 56.984 58.000 0.128 0.000 1.053 213 F CB 0.691 39.714 39.000 0.038 0.000 1.209 213 F HN 0.232 nan 8.300 nan 0.000 0.502 214 I N 4.118 124.896 120.570 0.346 0.000 2.497 214 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 214 I C -1.235 174.954 176.117 0.120 0.000 1.060 214 I CA -0.528 60.861 61.300 0.149 0.000 1.071 214 I CB 1.748 39.736 38.000 -0.019 0.000 1.216 214 I HN 0.528 nan 8.210 nan 0.000 0.442 215 L N 5.735 127.012 121.223 0.090 0.000 2.313 215 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 215 L C 0.366 177.024 176.870 -0.353 0.000 1.013 215 L CA -0.542 54.261 54.840 -0.061 0.000 0.816 215 L CB 1.883 43.952 42.059 0.017 0.000 1.236 215 L HN 0.600 nan 8.230 nan 0.000 0.419 216 T N -1.616 112.664 114.554 -0.457 0.000 2.929 216 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 216 T C -0.321 173.971 174.700 -0.679 0.000 1.014 216 T CA -0.690 61.031 62.100 -0.633 0.000 1.051 216 T CB 1.470 70.023 68.868 -0.525 0.000 1.028 216 T HN 0.467 nan 8.240 nan 0.000 0.485 217 H N 1.538 120.387 119.070 -0.369 0.000 2.658 217 H HA 0.453 5.009 4.556 -0.000 0.000 0.337 217 H C -1.325 174.072 175.328 0.114 0.000 1.009 217 H CA -0.662 55.297 56.048 -0.149 0.000 1.231 217 H CB 2.003 31.616 29.762 -0.248 0.000 1.508 217 H HN 0.671 nan 8.280 nan 0.000 0.517 218 D N 4.592 125.119 120.400 0.212 0.000 2.476 218 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 218 D C -1.772 174.610 176.300 0.137 0.000 1.291 218 D CA -2.100 52.043 54.000 0.238 0.000 0.939 218 D CB 2.367 43.293 40.800 0.209 0.000 1.221 218 D HN 0.180 nan 8.370 nan 0.000 0.567 219 P HA -0.141 nan 4.420 nan 0.000 0.218 219 P C 0.989 178.312 177.300 0.037 0.000 1.148 219 P CA 0.890 64.031 63.100 0.068 0.000 0.822 219 P CB 0.691 32.428 31.700 0.061 0.000 0.784 220 E N -0.098 120.124 120.200 0.037 0.000 2.077 220 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 220 E C 2.187 178.805 176.600 0.030 0.000 0.989 220 E CA 1.002 57.415 56.400 0.021 0.000 0.800 220 E CB -0.155 29.548 29.700 0.005 0.000 0.746 220 E HN 0.363 nan 8.360 nan 0.000 0.452 221 R N -0.207 120.317 120.500 0.041 0.000 2.128 221 R HA 0.144 4.483 4.340 -0.000 0.000 0.211 221 R C 1.196 177.513 176.300 0.028 0.000 1.067 221 R CA 0.829 56.958 56.100 0.047 0.000 1.010 221 R CB 0.234 30.571 30.300 0.061 0.000 0.922 221 R HN 0.177 nan 8.270 nan 0.000 0.457 222 G N 1.641 110.440 108.800 -0.002 0.000 2.712 222 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.683 222 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.683 222 G C -0.340 174.461 174.900 -0.165 0.000 1.320 222 G CA -0.400 44.652 45.100 -0.079 0.000 0.847 222 G HN 0.249 nan 8.290 nan 0.000 0.553 223 I N 0.541 120.909 120.570 -0.336 0.000 2.996 223 I HA 0.164 4.334 4.170 -0.000 0.000 0.311 223 I C 1.539 177.369 176.117 -0.478 0.000 1.219 223 I CA 1.676 62.620 61.300 -0.592 0.000 1.452 223 I CB -0.273 37.160 38.000 -0.945 0.000 1.319 223 I HN 1.175 nan 8.210 nan 0.000 0.564 224 Y N 2.236 122.472 120.300 -0.107 0.000 4.819 224 Y HA -0.342 4.208 4.550 -0.000 0.000 0.230 224 Y C 1.199 177.211 175.900 0.187 0.000 1.009 224 Y CA 0.906 59.063 58.100 0.095 0.000 1.971 224 Y CB -1.872 36.692 38.460 0.173 0.000 1.587 224 Y HN 0.760 nan 8.280 nan 0.000 0.587 225 N N 0.428 119.235 118.700 0.179 0.000 2.235 225 N HA 0.156 4.896 4.740 -0.000 0.000 0.231 225 N C -0.340 175.227 175.510 0.095 0.000 1.177 225 N CA 0.531 53.682 53.050 0.169 0.000 0.874 225 N CB 0.529 39.111 38.487 0.158 0.000 1.097 225 N HN 0.334 nan 8.380 nan 0.000 0.518 226 S N -1.326 114.418 115.700 0.072 0.000 2.632 226 S HA 0.697 5.167 4.470 -0.000 0.000 0.289 226 S C -3.010 171.592 174.600 0.004 0.000 1.115 226 S CA -1.476 56.747 58.200 0.038 0.000 0.889 226 S CB 1.865 65.086 63.200 0.034 0.000 1.116 226 S HN -0.149 nan 8.310 nan 0.000 0.486 227 P HA 0.230 nan 4.420 nan 0.000 0.261 227 P C -1.193 176.083 177.300 -0.040 0.000 1.183 227 P CA 0.316 63.364 63.100 -0.086 0.000 0.761 227 P CB -0.335 31.343 31.700 -0.038 0.000 0.785 228 Y N 1.995 122.270 120.300 -0.040 0.000 2.576 228 Y HA 0.828 5.377 4.550 -0.000 0.000 0.346 228 Y C -1.038 174.862 175.900 -0.000 0.000 1.018 228 Y CA -1.811 56.268 58.100 -0.035 0.000 1.050 228 Y CB 1.262 39.705 38.460 -0.029 0.000 1.280 228 Y HN 0.131 nan 8.280 nan 0.000 0.474 229 I N 3.866 124.594 120.570 0.264 0.000 2.548 229 I HA 0.441 4.610 4.170 -0.000 0.000 0.287 229 I C -1.286 174.979 176.117 0.247 0.000 1.103 229 I CA -0.663 60.752 61.300 0.192 0.000 1.049 229 I CB 2.120 40.186 38.000 0.110 0.000 1.232 229 I HN 0.612 nan 8.210 nan 0.000 0.429 230 I N 7.376 128.080 120.570 0.223 0.000 2.517 230 I HA 0.308 4.478 4.170 -0.000 0.000 0.280 230 I C -2.535 173.678 176.117 0.160 0.000 1.061 230 I CA -1.792 59.627 61.300 0.198 0.000 1.091 230 I CB 1.942 40.011 38.000 0.114 0.000 1.205 230 I HN 0.172 nan 8.210 nan 0.000 0.459 231 P HA 0.095 nan 4.420 nan 0.000 0.264 231 P C 0.229 177.651 177.300 0.203 0.000 1.193 231 P CA 0.207 63.379 63.100 0.120 0.000 0.763 231 P CB 0.878 32.636 31.700 0.096 0.000 0.810 232 G N 1.102 109.994 108.800 0.154 0.000 2.971 232 G HA2 0.396 4.355 3.960 -0.000 0.000 0.235 232 G HA3 0.396 4.355 3.960 -0.000 0.000 0.235 232 G C 0.956 175.878 174.900 0.037 0.000 1.351 232 G CA -0.130 45.116 45.100 0.243 0.000 1.039 232 G HN 0.401 nan 8.290 nan 0.000 0.563 233 T N -2.258 112.306 114.554 0.017 0.000 2.812 233 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 233 T C 1.549 176.198 174.700 -0.084 0.000 1.042 233 T CA 1.261 63.273 62.100 -0.146 0.000 1.140 233 T CB 0.024 68.846 68.868 -0.077 0.000 0.870 233 T HN 0.287 nan 8.240 nan 0.000 0.445 234 Q N 0.215 120.001 119.800 -0.023 0.000 2.217 234 Q HA 0.405 4.745 4.340 -0.000 0.000 0.217 234 Q C -0.038 175.951 176.000 -0.017 0.000 0.844 234 Q CA 0.266 56.057 55.803 -0.019 0.000 0.957 234 Q CB 1.422 30.160 28.738 0.001 0.000 1.127 234 Q HN 0.473 nan 8.270 nan 0.000 0.503 235 T N -0.507 114.038 114.554 -0.016 0.000 2.927 235 T HA 0.260 4.610 4.350 -0.000 0.000 0.350 235 T C -1.533 173.164 174.700 -0.005 0.000 1.746 235 T CA -0.438 61.655 62.100 -0.012 0.000 1.081 235 T CB 1.758 70.634 68.868 0.013 0.000 1.551 235 T HN -0.222 nan 8.240 nan 0.000 0.489 236 V N 2.782 122.682 119.914 -0.023 0.000 2.427 236 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 236 V C 0.408 176.525 176.094 0.038 0.000 1.034 236 V CA -0.406 61.891 62.300 -0.006 0.000 0.893 236 V CB 1.786 33.562 31.823 -0.078 0.000 0.982 236 V HN 1.003 nan 8.190 nan 0.000 0.452 237 T N 6.671 121.272 114.554 0.077 0.000 2.743 237 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 237 T C -0.477 174.290 174.700 0.112 0.000 0.945 237 T CA -0.269 61.895 62.100 0.106 0.000 1.030 237 T CB 0.609 69.568 68.868 0.151 0.000 0.912 237 T HN 0.186 nan 8.240 nan 0.000 0.483 238 L N 3.702 124.955 121.223 0.051 0.000 2.287 238 L HA 0.766 5.106 4.340 -0.000 0.000 0.287 238 L C 0.681 177.451 176.870 -0.167 0.000 1.022 238 L CA 0.145 54.963 54.840 -0.037 0.000 0.814 238 L CB 1.165 43.223 42.059 -0.002 0.000 1.217 238 L HN 0.866 nan 8.230 nan 0.000 0.420 239 G N 0.586 109.065 108.800 -0.534 0.000 2.870 239 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 239 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 239 G C -0.302 173.978 174.900 -1.033 0.000 1.324 239 G CA -0.244 44.321 45.100 -0.892 0.000 0.808 239 G HN 0.843 nan 8.290 nan 0.000 0.535 240 G N -0.854 107.493 108.800 -0.754 0.000 2.370 240 G HA2 0.197 4.156 3.960 -0.000 0.000 0.225 240 G HA3 0.197 4.156 3.960 -0.000 0.000 0.225 240 G C -0.624 174.259 174.900 -0.029 0.000 1.109 240 G CA -0.327 44.603 45.100 -0.283 0.000 0.871 240 G HN 0.703 nan 8.290 nan 0.000 0.498 241 I N 0.596 121.198 120.570 0.053 0.000 2.499 241 I HA 0.638 4.808 4.170 -0.000 0.000 0.288 241 I C -1.147 175.111 176.117 0.235 0.000 1.048 241 I CA -1.367 60.001 61.300 0.113 0.000 1.062 241 I CB 1.581 39.606 38.000 0.042 0.000 1.238 241 I HN 0.151 nan 8.210 nan 0.000 0.426 242 F N 6.015 126.021 119.950 0.093 0.000 2.671 242 F HA 0.453 4.980 4.527 -0.000 0.000 0.332 242 F C -0.827 175.017 175.800 0.074 0.000 1.189 242 F CA -0.165 57.900 58.000 0.108 0.000 0.988 242 F CB 1.419 40.534 39.000 0.191 0.000 1.258 242 F HN 0.427 nan 8.300 nan 0.000 0.471 243 Q N 6.707 126.284 119.800 -0.370 0.000 2.464 243 Q HA 0.333 4.673 4.340 -0.000 0.000 0.256 243 Q C -1.260 174.519 176.000 -0.369 0.000 1.020 243 Q CA -0.979 54.694 55.803 -0.216 0.000 0.716 243 Q CB 2.355 31.042 28.738 -0.084 0.000 1.230 243 Q HN 0.664 nan 8.270 nan 0.000 0.494 244 L N 1.554 122.613 121.223 -0.274 0.000 2.455 244 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 244 L C 1.164 177.951 176.870 -0.139 0.000 1.174 244 L CA 1.834 56.549 54.840 -0.208 0.000 0.869 244 L CB 0.378 42.477 42.059 0.067 0.000 1.130 244 L HN 0.866 nan 8.230 nan 0.000 0.474 245 G N 2.725 111.396 108.800 -0.215 0.000 2.179 245 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 245 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 245 G C 0.386 175.169 174.900 -0.194 0.000 0.977 245 G CA 0.275 45.269 45.100 -0.176 0.000 0.641 245 G HN 0.798 nan 8.290 nan 0.000 0.533 246 N N 0.044 118.613 118.700 -0.219 0.000 2.411 246 N HA 0.356 5.095 4.740 -0.000 0.000 0.259 246 N C 0.267 175.688 175.510 -0.149 0.000 1.103 246 N CA -0.741 52.258 53.050 -0.085 0.000 0.954 246 N CB 0.164 38.642 38.487 -0.015 0.000 1.085 246 N HN 0.326 nan 8.380 nan 0.000 0.485 247 W N 1.943 123.197 121.300 -0.076 0.000 3.194 247 W HA 0.259 4.919 4.660 -0.000 0.000 0.408 247 W C 0.820 177.373 176.519 0.057 0.000 1.072 247 W CA -0.476 56.707 57.345 -0.269 0.000 1.953 247 W CB 0.320 29.617 29.460 -0.271 0.000 1.091 247 W HN 0.388 nan 8.180 nan 0.000 0.699 248 S N 1.686 117.625 115.700 0.399 0.000 2.400 248 S HA 0.058 4.528 4.470 -0.000 0.000 0.295 248 S C 0.221 175.072 174.600 0.419 0.000 1.113 248 S CA -0.348 58.065 58.200 0.355 0.000 1.064 248 S CB 0.254 63.575 63.200 0.203 0.000 0.990 248 S HN 0.258 nan 8.310 nan 0.000 0.502 249 E N 5.037 125.507 120.200 0.449 0.000 2.028 249 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 249 E C -1.053 175.626 176.600 0.132 0.000 1.171 249 E CA -0.306 56.253 56.400 0.265 0.000 1.186 249 E CB 0.068 29.997 29.700 0.383 0.000 1.256 249 E HN 0.544 nan 8.360 nan 0.000 0.474 250 L N 2.597 123.873 121.223 0.087 0.000 2.526 250 L HA 0.389 4.729 4.340 -0.000 0.000 0.263 250 L C -1.530 175.362 176.870 0.036 0.000 0.943 250 L CA -0.745 54.131 54.840 0.061 0.000 0.859 250 L CB 1.751 43.855 42.059 0.074 0.000 1.313 250 L HN 0.040 nan 8.230 nan 0.000 0.406 251 N N 2.932 121.647 118.700 0.025 0.000 2.468 251 N HA 0.120 4.859 4.740 -0.000 0.000 0.265 251 N C -0.668 174.860 175.510 0.031 0.000 1.199 251 N CA 0.284 53.350 53.050 0.026 0.000 0.928 251 N CB 0.373 38.877 38.487 0.029 0.000 1.059 251 N HN 0.693 nan 8.380 nan 0.000 0.467 252 N N 2.427 121.151 118.700 0.041 0.000 2.419 252 N HA 0.184 4.924 4.740 -0.000 0.000 0.277 252 N C 1.268 176.812 175.510 0.057 0.000 1.006 252 N CA -0.575 52.500 53.050 0.043 0.000 0.923 252 N CB 0.732 39.247 38.487 0.047 0.000 1.140 252 N HN 0.332 nan 8.380 nan 0.000 0.488 253 I N 2.370 122.955 120.570 0.025 0.000 2.145 253 I HA -0.302 3.868 4.170 -0.000 0.000 0.244 253 I C 1.821 177.981 176.117 0.072 0.000 1.075 253 I CA 1.616 62.921 61.300 0.008 0.000 1.332 253 I CB -0.590 37.389 38.000 -0.036 0.000 1.033 253 I HN 0.744 nan 8.210 nan 0.000 0.410 254 Q N 0.192 120.030 119.800 0.064 0.000 2.096 254 Q HA -0.215 4.124 4.340 -0.000 0.000 0.204 254 Q C 1.798 177.859 176.000 0.101 0.000 0.982 254 Q CA 1.610 57.459 55.803 0.077 0.000 0.850 254 Q CB -0.735 28.038 28.738 0.058 0.000 0.901 254 Q HN 0.536 nan 8.270 nan 0.000 0.422 255 D N -0.143 120.313 120.400 0.094 0.000 2.144 255 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 255 D C 1.885 178.252 176.300 0.113 0.000 0.978 255 D CA 1.230 55.281 54.000 0.084 0.000 0.833 255 D CB -0.428 40.408 40.800 0.060 0.000 0.961 255 D HN 0.510 nan 8.370 nan 0.000 0.470 256 H N 1.020 120.111 119.070 0.035 0.000 2.319 256 H HA -0.124 4.431 4.556 -0.000 0.000 0.297 256 H C 1.698 177.088 175.328 0.103 0.000 1.097 256 H CA 2.083 58.160 56.048 0.047 0.000 1.285 256 H CB 0.169 29.935 29.762 0.008 0.000 1.368 256 H HN -0.045 nan 8.280 nan 0.000 0.495 257 N N -0.392 118.495 118.700 0.313 0.000 2.142 257 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 257 N C 1.919 177.539 175.510 0.183 0.000 1.023 257 N CA 1.710 54.928 53.050 0.281 0.000 0.852 257 N CB -0.699 37.917 38.487 0.216 0.000 0.998 257 N HN 0.438 nan 8.380 nan 0.000 0.424 258 T N 1.887 116.514 114.554 0.121 0.000 2.684 258 T HA -0.049 4.300 4.350 -0.000 0.000 0.267 258 T C 2.128 176.853 174.700 0.043 0.000 1.036 258 T CA 0.896 63.040 62.100 0.074 0.000 1.148 258 T CB -0.256 68.645 68.868 0.056 0.000 0.863 258 T HN 0.172 nan 8.240 nan 0.000 0.436 259 I N -0.125 120.458 120.570 0.021 0.000 2.179 259 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 259 I C 2.488 178.604 176.117 -0.002 0.000 1.088 259 I CA 1.294 62.573 61.300 -0.035 0.000 1.357 259 I CB -0.329 37.631 38.000 -0.066 0.000 1.051 259 I HN 0.449 nan 8.210 nan 0.000 0.409 260 W N 2.205 123.403 121.300 -0.170 0.000 2.335 260 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 260 W C 2.098 178.585 176.519 -0.053 0.000 1.213 260 W CA 1.754 59.010 57.345 -0.149 0.000 1.274 260 W CB -0.055 29.281 29.460 -0.206 0.000 1.148 260 W HN 0.179 nan 8.180 nan 0.000 0.498 261 E N -0.646 119.555 120.200 0.002 0.000 2.216 261 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 261 E C 2.403 178.948 176.600 -0.091 0.000 0.988 261 E CA 0.903 57.260 56.400 -0.071 0.000 0.834 261 E CB -0.543 29.193 29.700 0.061 0.000 0.772 261 E HN 0.312 nan 8.360 nan 0.000 0.479 262 G N 0.294 109.058 108.800 -0.060 0.000 2.403 262 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 262 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 262 G C 1.603 176.457 174.900 -0.075 0.000 1.154 262 G CA 0.603 45.680 45.100 -0.039 0.000 0.784 262 G HN 0.300 nan 8.290 nan 0.000 0.538 263 C N -0.282 118.931 119.300 -0.145 0.000 2.475 263 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 263 C C 3.004 177.870 174.990 -0.206 0.000 1.322 263 C CA 0.258 59.181 59.018 -0.158 0.000 1.734 263 C CB -1.051 26.587 27.740 -0.171 0.000 2.005 263 C HN 0.554 nan 8.230 nan 0.000 0.495 264 C N 0.159 119.244 119.300 -0.358 0.000 2.432 264 C HA -0.070 4.390 4.460 -0.000 0.000 0.280 264 C C 2.972 177.865 174.990 -0.162 0.000 1.353 264 C CA 0.880 59.683 59.018 -0.358 0.000 1.766 264 C CB -1.388 26.027 27.740 -0.542 0.000 1.924 264 C HN 0.574 nan 8.230 nan 0.000 0.509 265 R N 0.233 120.669 120.500 -0.108 0.000 2.073 265 R HA -0.005 4.334 4.340 -0.000 0.000 0.229 265 R C 2.260 178.577 176.300 0.027 0.000 1.120 265 R CA 0.990 57.075 56.100 -0.026 0.000 0.967 265 R CB -0.505 29.797 30.300 0.004 0.000 0.862 265 R HN 0.486 nan 8.270 nan 0.000 0.436 266 L N 0.429 121.674 121.223 0.037 0.000 2.042 266 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 266 L C 0.227 177.173 176.870 0.127 0.000 1.076 266 L CA 1.472 56.377 54.840 0.107 0.000 0.749 266 L CB 0.030 42.118 42.059 0.048 0.000 0.893 266 L HN 0.170 nan 8.230 nan 0.000 0.432 267 E N -1.454 118.776 120.200 0.049 0.000 2.621 267 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 267 E C -2.059 174.550 176.600 0.015 0.000 1.033 267 E CA -1.519 54.916 56.400 0.058 0.000 0.778 267 E CB 1.402 31.164 29.700 0.103 0.000 1.426 267 E HN -0.102 nan 8.360 nan 0.000 0.394 268 P HA -0.195 nan 4.420 nan 0.000 0.220 268 P C 1.097 178.406 177.300 0.016 0.000 1.144 268 P CA 1.628 64.718 63.100 -0.016 0.000 0.800 268 P CB 0.071 31.762 31.700 -0.016 0.000 0.772 269 T N -3.760 110.842 114.554 0.079 0.000 2.977 269 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 269 T C 1.580 176.457 174.700 0.294 0.000 1.105 269 T CA 0.695 62.887 62.100 0.154 0.000 1.116 269 T CB -0.950 68.073 68.868 0.258 0.000 0.878 269 T HN -0.093 nan 8.240 nan 0.000 0.509 270 L N 0.975 122.305 121.223 0.177 0.000 2.275 270 L HA 0.153 4.493 4.340 -0.000 0.000 0.215 270 L C 2.537 179.447 176.870 0.067 0.000 1.119 270 L CA 1.182 56.083 54.840 0.101 0.000 0.790 270 L CB -0.787 41.175 42.059 -0.162 0.000 0.919 270 L HN 0.285 nan 8.230 nan 0.000 0.443 271 K N -0.202 120.213 120.400 0.025 0.000 2.113 271 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 271 K C 0.825 177.624 176.600 0.332 0.000 1.047 271 K CA 1.359 57.724 56.287 0.130 0.000 0.928 271 K CB -0.128 32.426 32.500 0.091 0.000 0.716 271 K HN 0.415 nan 8.250 nan 0.000 0.446 272 N N 0.130 118.992 118.700 0.270 0.000 2.273 272 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 272 N C -0.747 174.965 175.510 0.338 0.000 1.134 272 N CA -0.001 53.205 53.050 0.261 0.000 0.856 272 N CB 1.006 39.582 38.487 0.148 0.000 1.068 272 N HN 0.051 nan 8.380 nan 0.000 0.510 273 A N 1.065 124.143 122.820 0.431 0.000 2.362 273 A HA 0.236 4.555 4.320 -0.000 0.000 0.276 273 A C 0.655 178.421 177.584 0.303 0.000 1.153 273 A CA -0.400 51.871 52.037 0.390 0.000 0.813 273 A CB 0.720 19.900 19.000 0.299 0.000 1.081 273 A HN 0.155 nan 8.150 nan 0.000 0.507 274 R N 2.375 122.997 120.500 0.203 0.000 2.442 274 R HA 0.251 4.590 4.340 -0.000 0.000 0.291 274 R C -0.636 175.719 176.300 0.090 0.000 1.069 274 R CA -0.011 56.162 56.100 0.122 0.000 1.022 274 R CB 0.226 30.583 30.300 0.095 0.000 0.976 274 R HN 0.716 nan 8.270 nan 0.000 0.443 275 I N 5.888 126.480 120.570 0.038 0.000 2.371 275 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 275 I C 1.148 177.278 176.117 0.022 0.000 1.028 275 I CA 0.044 61.356 61.300 0.020 0.000 1.345 275 I CB 1.170 39.142 38.000 -0.047 0.000 1.407 275 I HN 0.666 nan 8.210 nan 0.000 0.501 276 I N 4.310 124.899 120.570 0.032 0.000 3.172 276 I HA 0.292 4.462 4.170 -0.000 0.000 0.278 276 I C 1.087 177.218 176.117 0.024 0.000 1.174 276 I CA 0.276 61.592 61.300 0.026 0.000 1.445 276 I CB 0.357 38.374 38.000 0.027 0.000 1.175 276 I HN 0.711 nan 8.210 nan 0.000 0.447 277 G N -0.020 108.798 108.800 0.030 0.000 2.506 277 G HA2 0.526 4.485 3.960 -0.000 0.000 0.292 277 G HA3 0.526 4.485 3.960 -0.000 0.000 0.292 277 G C -1.700 173.223 174.900 0.038 0.000 1.425 277 G CA -0.390 44.728 45.100 0.030 0.000 0.788 277 G HN -0.068 nan 8.290 nan 0.000 0.490 278 E N -0.165 120.058 120.200 0.037 0.000 2.321 278 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 278 E C -1.085 175.531 176.600 0.027 0.000 0.910 278 E CA -0.795 55.630 56.400 0.043 0.000 0.770 278 E CB 2.503 32.246 29.700 0.072 0.000 1.225 278 E HN 0.380 nan 8.360 nan 0.000 0.417 279 R N 1.064 121.573 120.500 0.015 0.000 2.668 279 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 279 R C -1.022 175.257 176.300 -0.036 0.000 1.019 279 R CA -0.667 55.430 56.100 -0.006 0.000 0.894 279 R CB 2.348 32.647 30.300 -0.001 0.000 1.228 279 R HN 0.469 nan 8.270 nan 0.000 0.460 280 T N 0.010 114.517 114.554 -0.078 0.000 2.912 280 T HA 0.829 5.179 4.350 -0.000 0.000 0.288 280 T C -0.158 174.370 174.700 -0.286 0.000 1.030 280 T CA -0.668 61.331 62.100 -0.168 0.000 1.020 280 T CB 2.175 70.943 68.868 -0.166 0.000 1.056 280 T HN 0.724 nan 8.240 nan 0.000 0.480 281 G N 0.467 108.994 108.800 -0.455 0.000 2.623 281 G HA2 0.602 4.561 3.960 -0.000 0.000 0.290 281 G HA3 0.602 4.561 3.960 -0.000 0.000 0.290 281 G C -2.082 172.352 174.900 -0.777 0.000 1.437 281 G CA -0.734 44.024 45.100 -0.570 0.000 0.798 281 G HN 0.470 nan 8.290 nan 0.000 0.488 282 F N 1.130 120.990 119.950 -0.149 0.000 2.325 282 F HA 0.505 5.031 4.527 -0.000 0.000 0.369 282 F C 1.003 176.613 175.800 -0.317 0.000 1.095 282 F CA -0.919 56.886 58.000 -0.326 0.000 1.082 282 F CB 1.527 40.211 39.000 -0.527 0.000 1.289 282 F HN 0.097 nan 8.300 nan 0.000 0.462 283 R N 4.095 124.520 120.500 -0.125 0.000 2.484 283 R HA 0.124 4.463 4.340 -0.000 0.000 0.293 283 R C -2.336 173.890 176.300 -0.122 0.000 1.023 283 R CA -1.311 54.724 56.100 -0.110 0.000 1.037 283 R CB 0.011 30.276 30.300 -0.058 0.000 0.951 283 R HN 0.234 nan 8.270 nan 0.000 0.418 284 P HA 0.048 nan 4.420 nan 0.000 0.256 284 P C -0.458 176.845 177.300 0.005 0.000 1.689 284 P CA -0.117 62.937 63.100 -0.078 0.000 1.124 284 P CB 0.476 32.171 31.700 -0.007 0.000 1.766 285 V N 4.954 124.879 119.914 0.019 0.000 2.555 285 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 285 V C 0.948 177.112 176.094 0.117 0.000 1.044 285 V CA 0.311 62.687 62.300 0.128 0.000 1.026 285 V CB 0.151 32.109 31.823 0.226 0.000 0.981 285 V HN 0.482 nan 8.190 nan 0.000 0.480 286 R N 3.909 124.492 120.500 0.138 0.000 2.663 286 R HA 0.369 4.708 4.340 -0.000 0.000 0.267 286 R C -2.186 174.190 176.300 0.126 0.000 1.038 286 R CA -1.218 54.951 56.100 0.115 0.000 0.886 286 R CB 2.279 32.631 30.300 0.086 0.000 1.249 286 R HN 0.385 nan 8.270 nan 0.000 0.463 287 P HA -0.053 nan 4.420 nan 0.000 0.218 287 P C -0.616 176.732 177.300 0.080 0.000 1.149 287 P CA 1.106 64.267 63.100 0.102 0.000 0.817 287 P CB 0.397 32.140 31.700 0.072 0.000 0.785 288 Q N -1.391 118.437 119.800 0.047 0.000 2.421 288 Q HA 0.410 4.750 4.340 -0.000 0.000 0.280 288 Q C -0.508 175.479 176.000 -0.022 0.000 1.085 288 Q CA -0.986 54.830 55.803 0.022 0.000 0.807 288 Q CB 2.265 31.004 28.738 0.001 0.000 1.405 288 Q HN -0.050 nan 8.270 nan 0.000 0.419 289 I N 1.496 122.045 120.570 -0.034 0.000 2.752 289 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 289 I C 0.570 176.581 176.117 -0.178 0.000 1.188 289 I CA 0.499 61.688 61.300 -0.185 0.000 1.427 289 I CB 0.243 38.104 38.000 -0.232 0.000 1.365 289 I HN 0.270 nan 8.210 nan 0.000 0.585 290 R N 6.183 126.464 120.500 -0.365 0.000 2.230 290 R HA 0.351 4.691 4.340 -0.000 0.000 0.337 290 R C -1.366 174.784 176.300 -0.250 0.000 1.063 290 R CA -0.700 55.172 56.100 -0.380 0.000 0.935 290 R CB 0.404 30.243 30.300 -0.769 0.000 1.121 290 R HN 0.382 nan 8.270 nan 0.000 0.486 291 L N 5.721 126.900 121.223 -0.073 0.000 2.417 291 L HA 0.365 4.705 4.340 -0.000 0.000 0.259 291 L C -1.079 175.813 176.870 0.036 0.000 1.023 291 L CA -0.074 54.752 54.840 -0.023 0.000 0.901 291 L CB 0.756 42.771 42.059 -0.073 0.000 1.227 291 L HN 0.750 nan 8.230 nan 0.000 0.454 292 E N 2.996 123.228 120.200 0.053 0.000 2.439 292 E HA 0.545 4.894 4.350 -0.000 0.000 0.279 292 E C -1.269 175.359 176.600 0.047 0.000 1.077 292 E CA -1.148 55.289 56.400 0.062 0.000 0.849 292 E CB 1.477 31.221 29.700 0.072 0.000 1.408 292 E HN 0.351 nan 8.360 nan 0.000 0.457 293 R N 0.135 120.645 120.500 0.018 0.000 2.549 293 R HA 0.547 4.887 4.340 -0.000 0.000 0.267 293 R C -0.448 175.842 176.300 -0.015 0.000 1.045 293 R CA -0.685 55.393 56.100 -0.037 0.000 1.115 293 R CB 1.158 31.428 30.300 -0.049 0.000 1.121 293 R HN 0.631 nan 8.270 nan 0.000 0.543 294 E N 1.060 121.209 120.200 -0.084 0.000 2.451 294 E HA 0.025 4.375 4.350 -0.000 0.000 0.295 294 E C -1.584 174.954 176.600 -0.105 0.000 0.966 294 E CA -0.585 55.783 56.400 -0.053 0.000 0.808 294 E CB 1.498 31.213 29.700 0.025 0.000 1.242 294 E HN 0.471 nan 8.360 nan 0.000 0.412 295 Q N 4.372 124.133 119.800 -0.065 0.000 2.331 295 Q HA 0.333 4.672 4.340 -0.000 0.000 0.257 295 Q C -0.001 175.967 176.000 -0.053 0.000 0.957 295 Q CA -0.761 54.998 55.803 -0.072 0.000 0.923 295 Q CB 1.543 30.248 28.738 -0.055 0.000 1.212 295 Q HN 0.397 nan 8.270 nan 0.000 0.443 296 L N 2.946 124.125 121.223 -0.073 0.000 2.397 296 L HA 0.118 4.458 4.340 -0.000 0.000 0.271 296 L C 1.475 178.337 176.870 -0.014 0.000 1.148 296 L CA 0.329 55.150 54.840 -0.032 0.000 0.825 296 L CB 1.006 43.043 42.059 -0.037 0.000 1.117 296 L HN 0.685 nan 8.230 nan 0.000 0.456 297 R N 1.543 122.048 120.500 0.008 0.000 2.055 297 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 297 R C 0.444 176.749 176.300 0.008 0.000 1.135 297 R CA 0.998 57.101 56.100 0.006 0.000 0.959 297 R CB -0.463 29.846 30.300 0.015 0.000 0.854 297 R HN 0.867 nan 8.270 nan 0.000 0.431 298 T N -0.631 113.935 114.554 0.021 0.000 2.334 298 T HA -0.016 4.334 4.350 -0.000 0.000 0.575 298 T C 0.646 175.353 174.700 0.013 0.000 1.026 298 T CA 0.693 62.807 62.100 0.023 0.000 3.786 298 T CB -1.684 67.206 68.868 0.037 0.000 0.850 298 T HN 0.765 nan 8.240 nan 0.000 0.237 299 G N 4.939 113.745 108.800 0.010 0.000 2.632 299 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.224 299 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.224 299 G C -1.122 173.778 174.900 0.001 0.000 1.341 299 G CA -0.284 44.819 45.100 0.005 0.000 0.880 299 G HN 0.796 nan 8.290 nan 0.000 0.566 300 P HA 0.142 nan 4.420 nan 0.000 0.230 300 P C 0.728 178.023 177.300 -0.009 0.000 1.158 300 P CA 1.630 64.728 63.100 -0.005 0.000 0.769 300 P CB -0.088 31.609 31.700 -0.005 0.000 0.807 301 S N -0.833 114.862 115.700 -0.009 0.000 2.482 301 S HA 0.402 4.872 4.470 -0.000 0.000 0.303 301 S C -0.340 174.251 174.600 -0.016 0.000 1.091 301 S CA -0.931 57.261 58.200 -0.015 0.000 1.057 301 S CB 1.286 64.477 63.200 -0.015 0.000 1.031 301 S HN -0.081 nan 8.310 nan 0.000 0.485 302 N N 1.324 120.009 118.700 -0.024 0.000 2.473 302 N HA 0.377 5.116 4.740 -0.000 0.000 0.291 302 N C -0.850 174.635 175.510 -0.042 0.000 1.083 302 N CA -0.341 52.692 53.050 -0.030 0.000 0.951 302 N CB 1.362 39.830 38.487 -0.032 0.000 1.164 302 N HN 0.580 nan 8.380 nan 0.000 0.480 303 T N 1.568 116.093 114.554 -0.047 0.000 2.824 303 T HA 0.187 4.536 4.350 -0.000 0.000 0.280 303 T C -0.222 174.417 174.700 -0.101 0.000 0.995 303 T CA -0.679 61.382 62.100 -0.065 0.000 1.009 303 T CB 1.488 70.326 68.868 -0.050 0.000 0.955 303 T HN 0.282 nan 8.240 nan 0.000 0.452 304 E N 2.112 122.243 120.200 -0.115 0.000 2.313 304 E HA 0.402 4.752 4.350 -0.000 0.000 0.276 304 E C -0.688 175.799 176.600 -0.187 0.000 1.031 304 E CA -0.277 56.036 56.400 -0.144 0.000 0.857 304 E CB 1.667 31.278 29.700 -0.147 0.000 1.040 304 E HN 0.272 nan 8.360 nan 0.000 0.408 305 V N 4.737 124.501 119.914 -0.251 0.000 2.531 305 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 305 V C 0.009 175.887 176.094 -0.360 0.000 1.034 305 V CA -0.688 61.379 62.300 -0.389 0.000 0.865 305 V CB 1.644 33.062 31.823 -0.675 0.000 0.995 305 V HN 0.494 nan 8.190 nan 0.000 0.424 306 I N 4.167 124.572 120.570 -0.276 0.000 2.328 306 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 306 I C -0.250 175.768 176.117 -0.165 0.000 1.012 306 I CA -0.472 60.724 61.300 -0.172 0.000 1.195 306 I CB 0.772 38.742 38.000 -0.050 0.000 1.350 306 I HN 0.647 nan 8.210 nan 0.000 0.464 307 H N 4.736 123.818 119.070 0.021 0.000 2.646 307 H HA 0.266 4.821 4.556 -0.000 0.000 0.325 307 H C -0.017 175.352 175.328 0.069 0.000 1.075 307 H CA -0.128 55.987 56.048 0.112 0.000 1.421 307 H CB 0.693 30.525 29.762 0.117 0.000 1.461 307 H HN 0.424 nan 8.280 nan 0.000 0.525 308 N N 3.215 122.101 118.700 0.310 0.000 2.710 308 N HA 0.106 4.846 4.740 -0.000 0.000 0.244 308 N C -1.957 173.807 175.510 0.423 0.000 1.321 308 N CA -0.630 52.556 53.050 0.227 0.000 0.758 308 N CB 0.153 38.723 38.487 0.137 0.000 1.284 308 N HN 0.577 nan 8.380 nan 0.000 0.530 309 Y N -1.012 119.455 120.300 0.278 0.000 2.689 309 Y HA 0.696 5.246 4.550 -0.000 0.000 0.333 309 Y C 0.472 176.456 175.900 0.139 0.000 1.208 309 Y CA -0.883 57.390 58.100 0.289 0.000 1.055 309 Y CB 0.829 39.409 38.460 0.199 0.000 1.304 309 Y HN 0.273 nan 8.280 nan 0.000 0.455 310 G N 1.302 110.367 108.800 0.442 0.000 2.356 310 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 310 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 310 G C -0.659 174.216 174.900 -0.042 0.000 1.105 310 G CA 0.129 45.336 45.100 0.179 0.000 0.861 310 G HN 1.056 nan 8.290 nan 0.000 0.493 311 H N -0.130 118.878 119.070 -0.103 0.000 2.524 311 H HA 0.443 4.999 4.556 -0.000 0.000 0.280 311 H C 2.123 177.039 175.328 -0.687 0.000 1.018 311 H CA 1.081 56.914 56.048 -0.357 0.000 1.165 311 H CB 0.264 29.890 29.762 -0.227 0.000 1.411 311 H HN 1.272 nan 8.280 nan 0.000 0.569 312 G N 0.712 109.359 108.800 -0.256 0.000 2.672 312 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.324 312 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.324 312 G C 1.290 176.098 174.900 -0.154 0.000 1.286 312 G CA 0.293 45.315 45.100 -0.130 0.000 1.004 312 G HN 0.597 nan 8.290 nan 0.000 0.548 313 G N -0.676 108.102 108.800 -0.037 0.000 3.702 313 G HA2 0.542 4.502 3.960 -0.000 0.000 0.288 313 G HA3 0.542 4.502 3.960 -0.000 0.000 0.288 313 G C 0.283 175.237 174.900 0.090 0.000 1.193 313 G CA 1.029 46.009 45.100 -0.200 0.000 0.952 313 G HN 1.526 nan 8.290 nan 0.000 0.544 314 Y N -4.016 116.319 120.300 0.059 0.000 2.830 314 Y HA 0.402 4.951 4.550 -0.000 0.000 0.248 314 Y C 1.414 177.343 175.900 0.050 0.000 1.119 314 Y CA -0.776 57.330 58.100 0.010 0.000 1.164 314 Y CB -0.042 38.396 38.460 -0.037 0.000 1.237 314 Y HN -0.055 nan 8.280 nan 0.000 0.598 315 G N 1.638 110.424 108.800 -0.024 0.000 2.421 315 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 315 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 315 G C 1.283 176.273 174.900 0.149 0.000 1.171 315 G CA 1.381 46.502 45.100 0.033 0.000 0.775 315 G HN 0.419 nan 8.290 nan 0.000 0.543 316 L N 0.534 121.828 121.223 0.118 0.000 2.056 316 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 316 L C 3.185 180.257 176.870 0.336 0.000 1.078 316 L CA 1.545 56.501 54.840 0.194 0.000 0.749 316 L CB -0.670 41.422 42.059 0.055 0.000 0.901 316 L HN 0.141 nan 8.230 nan 0.000 0.433 317 T N -0.457 114.194 114.554 0.163 0.000 2.778 317 T HA -0.219 4.130 4.350 -0.000 0.000 0.269 317 T C 1.745 176.575 174.700 0.217 0.000 1.050 317 T CA 1.639 63.748 62.100 0.015 0.000 1.137 317 T CB -0.077 68.551 68.868 -0.401 0.000 0.860 317 T HN 0.278 nan 8.240 nan 0.000 0.468 318 I N 0.193 120.941 120.570 0.297 0.000 4.181 318 I HA 0.048 4.217 4.170 -0.000 0.000 0.331 318 I C 2.341 178.618 176.117 0.266 0.000 1.312 318 I CA -0.062 61.444 61.300 0.343 0.000 1.146 318 I CB 0.131 38.414 38.000 0.471 0.000 1.074 318 I HN 0.354 nan 8.210 nan 0.000 0.402 319 H N 0.130 119.358 119.070 0.263 0.000 2.426 319 H HA -0.301 4.255 4.556 -0.000 0.000 0.298 319 H C 1.850 177.312 175.328 0.224 0.000 1.107 319 H CA 1.690 57.857 56.048 0.198 0.000 1.298 319 H CB -0.819 29.074 29.762 0.218 0.000 1.377 319 H HN 0.606 nan 8.280 nan 0.000 0.519 320 W N 2.548 123.424 121.300 -0.708 0.000 2.443 320 W HA 0.006 4.666 4.660 -0.000 0.000 0.296 320 W C 2.414 178.789 176.519 -0.240 0.000 1.202 320 W CA 1.191 58.256 57.345 -0.467 0.000 1.312 320 W CB -0.188 28.961 29.460 -0.518 0.000 1.120 320 W HN 0.339 nan 8.180 nan 0.000 0.536 321 G N 0.328 109.065 108.800 -0.106 0.000 2.422 321 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 321 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 321 G C 1.421 175.925 174.900 -0.659 0.000 1.146 321 G CA 1.375 46.367 45.100 -0.180 0.000 0.769 321 G HN 0.315 nan 8.290 nan 0.000 0.547 322 C N 0.868 119.801 119.300 -0.611 0.000 2.440 322 C HA 0.235 4.695 4.460 -0.000 0.000 0.278 322 C C 3.515 178.198 174.990 -0.512 0.000 1.295 322 C CA 0.676 59.227 59.018 -0.777 0.000 1.738 322 C CB -0.877 26.685 27.740 -0.297 0.000 1.987 322 C HN 0.558 nan 8.230 nan 0.000 0.492 323 A N 0.265 122.843 122.820 -0.404 0.000 1.972 323 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 323 A C 2.061 179.354 177.584 -0.485 0.000 1.169 323 A CA 1.393 53.196 52.037 -0.390 0.000 0.635 323 A CB -0.484 18.274 19.000 -0.403 0.000 0.810 323 A HN 0.621 nan 8.150 nan 0.000 0.446 324 L N -1.139 119.719 121.223 -0.609 0.000 2.179 324 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 324 L C 2.521 179.237 176.870 -0.257 0.000 1.096 324 L CA 1.307 55.870 54.840 -0.462 0.000 0.779 324 L CB -0.260 41.509 42.059 -0.482 0.000 0.922 324 L HN 0.455 nan 8.230 nan 0.000 0.443 325 E N 0.924 120.935 120.200 -0.314 0.000 2.047 325 E HA -0.202 4.147 4.350 -0.000 0.000 0.191 325 E C 2.166 178.683 176.600 -0.138 0.000 0.987 325 E CA 1.583 57.864 56.400 -0.198 0.000 0.799 325 E CB -0.135 29.342 29.700 -0.370 0.000 0.752 325 E HN 0.322 nan 8.360 nan 0.000 0.449 326 A N 0.636 123.340 122.820 -0.195 0.000 1.978 326 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 326 A C 2.382 179.953 177.584 -0.022 0.000 1.170 326 A CA 2.004 53.981 52.037 -0.100 0.000 0.636 326 A CB -0.879 18.053 19.000 -0.114 0.000 0.810 326 A HN 0.401 nan 8.150 nan 0.000 0.448 327 A N 0.028 122.825 122.820 -0.040 0.000 1.929 327 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 327 A C 2.078 179.794 177.584 0.220 0.000 1.176 327 A CA 1.418 53.514 52.037 0.098 0.000 0.628 327 A CB -0.295 18.718 19.000 0.023 0.000 0.816 327 A HN 0.541 nan 8.150 nan 0.000 0.444 328 K N 0.038 120.504 120.400 0.109 0.000 2.026 328 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 328 K C 1.807 178.459 176.600 0.086 0.000 1.048 328 K CA 1.310 57.671 56.287 0.123 0.000 0.929 328 K CB -0.548 31.997 32.500 0.075 0.000 0.713 328 K HN 0.442 nan 8.250 nan 0.000 0.439 329 L N 0.294 121.549 121.223 0.054 0.000 2.127 329 L HA -0.184 4.155 4.340 -0.000 0.000 0.211 329 L C 2.483 179.348 176.870 -0.007 0.000 1.089 329 L CA 1.138 55.989 54.840 0.018 0.000 0.757 329 L CB -0.422 41.643 42.059 0.009 0.000 0.899 329 L HN 0.091 nan 8.230 nan 0.000 0.434 330 F N 0.625 120.491 119.950 -0.139 0.000 2.206 330 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 330 F C 2.224 177.786 175.800 -0.396 0.000 1.090 330 F CA 1.333 59.181 58.000 -0.253 0.000 1.323 330 F CB -0.360 38.476 39.000 -0.273 0.000 1.028 330 F HN -0.040 nan 8.300 nan 0.000 0.492 331 G N -0.014 108.651 108.800 -0.226 0.000 2.422 331 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 331 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 331 G C 1.771 176.557 174.900 -0.189 0.000 1.140 331 G CA 0.523 45.458 45.100 -0.275 0.000 0.775 331 G HN 0.287 nan 8.290 nan 0.000 0.545 332 R N -0.367 120.055 120.500 -0.130 0.000 2.115 332 R HA 0.184 4.524 4.340 -0.000 0.000 0.226 332 R C 2.491 178.689 176.300 -0.171 0.000 1.100 332 R CA 0.573 56.609 56.100 -0.107 0.000 0.980 332 R CB -0.236 30.028 30.300 -0.060 0.000 0.875 332 R HN 0.372 nan 8.270 nan 0.000 0.445 333 I N 0.485 120.896 120.570 -0.265 0.000 2.315 333 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 333 I C 1.939 177.851 176.117 -0.341 0.000 1.117 333 I CA 1.151 62.264 61.300 -0.311 0.000 1.404 333 I CB -0.124 37.622 38.000 -0.424 0.000 1.071 333 I HN 0.190 nan 8.210 nan 0.000 0.419 334 L N 0.074 121.034 121.223 -0.439 0.000 2.056 334 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 334 L C 2.425 179.179 176.870 -0.195 0.000 1.078 334 L CA 1.102 55.729 54.840 -0.355 0.000 0.749 334 L CB -0.604 41.219 42.059 -0.393 0.000 0.901 334 L HN 0.205 nan 8.230 nan 0.000 0.433 335 E N 0.186 120.294 120.200 -0.153 0.000 2.338 335 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 335 E C 1.874 178.423 176.600 -0.085 0.000 1.007 335 E CA 0.769 57.116 56.400 -0.088 0.000 0.849 335 E CB 0.021 29.687 29.700 -0.057 0.000 0.774 335 E HN 0.539 nan 8.360 nan 0.000 0.506 336 E N 0.084 120.218 120.200 -0.109 0.000 2.140 336 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 336 E C 1.456 178.002 176.600 -0.090 0.000 0.973 336 E CA 0.338 56.684 56.400 -0.092 0.000 0.829 336 E CB 0.185 29.825 29.700 -0.099 0.000 0.781 336 E HN 0.048 nan 8.360 nan 0.000 0.466 337 K N 0.841 121.173 120.400 -0.114 0.000 2.525 337 K HA 0.028 4.347 4.320 -0.000 0.000 0.192 337 K C -0.220 176.333 176.600 -0.079 0.000 1.029 337 K CA 0.195 56.421 56.287 -0.101 0.000 1.029 337 K CB 0.141 32.564 32.500 -0.129 0.000 0.814 337 K HN -0.041 nan 8.250 nan 0.000 0.503 338 K N 0.637 120.992 120.400 -0.074 0.000 3.278 338 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 338 K C -0.332 176.237 176.600 -0.052 0.000 0.955 338 K CA 0.041 56.295 56.287 -0.054 0.000 0.723 338 K CB -0.892 31.583 32.500 -0.041 0.000 1.382 338 K HN 0.030 nan 8.250 nan 0.000 0.461 339 L N -0.149 121.033 121.223 -0.068 0.000 2.928 339 L HA 0.270 4.609 4.340 -0.000 0.000 0.246 339 L C 0.201 177.048 176.870 -0.038 0.000 1.239 339 L CA 0.442 55.246 54.840 -0.059 0.000 1.035 339 L CB 0.912 42.919 42.059 -0.088 0.000 1.360 339 L HN 0.378 nan 8.230 nan 0.000 0.529 340 S N 0.000 115.683 115.700 -0.028 0.000 2.498 340 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 340 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 340 S CB 0.000 63.212 63.200 0.019 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517