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 1wa6_1_X DATA FIRST_RESID 2 DATA SEQUENCE ENFPIISLDK VNGVERAATX EXIKDACENW GFFELVNHGI PREVXDTVEK DATA SEQUENCE XTKGHYKKCX EQRFKELVAS KALEGVQAEV TDXDWESTFF LKHLPISNIS DATA SEQUENCE EVPDLDEEYR EVXRDFAKRL EKLAEELLDL LCENLGLEKG YLKNAFYGSK DATA SEQUENCE GPNFGTKVSN YPPCPKPDLI KGLRAHTDAG GIILLFQDDK VSGLQLLKDG DATA SEQUENCE QWIDVPPXRH SIVVNLGDQL EVITNGKYKS VXHRVIAQKD GARXSLASFY DATA SEQUENCE NPGSDAVIYP APALVXXXXX XXXQVYPKFV FDDYXKLYAG LKFQAKEPRF DATA SEQUENCE EAXKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.846 176.600 0.410 0.000 1.382 2 E CA 0.000 56.590 56.400 0.317 0.000 0.976 2 E CB 0.000 29.801 29.700 0.169 0.000 0.812 3 N N 0.632 119.479 118.700 0.246 0.000 2.498 3 N HA 0.250 4.989 4.740 -0.002 0.000 0.287 3 N C -1.100 174.267 175.510 -0.239 0.000 1.097 3 N CA -0.316 52.798 53.050 0.106 0.000 0.973 3 N CB 0.502 39.014 38.487 0.043 0.000 1.153 3 N HN 0.075 nan 8.380 nan 0.000 0.472 4 F N 4.080 123.731 119.950 -0.498 0.000 2.604 4 F HA 0.053 4.579 4.527 -0.001 0.000 0.393 4 F C -1.506 173.901 175.800 -0.656 0.000 1.043 4 F CA -0.957 56.485 58.000 -0.930 0.000 1.227 4 F CB 0.377 39.152 39.000 -0.375 0.000 1.016 4 F HN 0.417 nan 8.300 nan 0.000 0.556 5 P HA 0.154 nan 4.420 nan 0.000 0.271 5 P C -0.722 176.558 177.300 -0.033 0.000 1.233 5 P CA 0.444 63.267 63.100 -0.461 0.000 0.764 5 P CB 0.551 31.916 31.700 -0.559 0.000 0.825 6 I N 5.058 125.641 120.570 0.020 0.000 2.410 6 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 6 I C 0.137 176.280 176.117 0.043 0.000 1.009 6 I CA -0.657 60.701 61.300 0.096 0.000 1.111 6 I CB 1.498 39.546 38.000 0.079 0.000 1.262 6 I HN 0.140 nan 8.210 nan 0.000 0.443 7 I N 4.620 125.235 120.570 0.074 0.000 2.466 7 I HA 0.202 4.371 4.170 -0.002 0.000 0.289 7 I C 0.085 176.227 176.117 0.043 0.000 1.026 7 I CA -0.447 60.868 61.300 0.025 0.000 1.078 7 I CB 2.198 40.192 38.000 -0.010 0.000 1.249 7 I HN 0.424 nan 8.210 nan 0.000 0.429 8 S N 6.357 122.061 115.700 0.007 0.000 2.485 8 S HA 0.260 4.729 4.470 -0.002 0.000 0.312 8 S C 1.177 175.772 174.600 -0.008 0.000 1.102 8 S CA -0.488 57.711 58.200 -0.000 0.000 1.066 8 S CB 0.252 63.444 63.200 -0.014 0.000 1.102 8 S HN 0.635 nan 8.310 nan 0.000 0.519 9 L N 3.804 125.033 121.223 0.011 0.000 2.083 9 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 9 L C 2.243 179.105 176.870 -0.014 0.000 1.083 9 L CA 1.896 56.741 54.840 0.009 0.000 0.752 9 L CB -0.447 41.645 42.059 0.054 0.000 0.899 9 L HN 0.761 nan 8.230 nan 0.000 0.433 10 D N -0.265 120.122 120.400 -0.023 0.000 2.311 10 D HA -0.254 4.385 4.640 -0.002 0.000 0.212 10 D C 1.527 177.810 176.300 -0.029 0.000 0.972 10 D CA 0.992 54.975 54.000 -0.029 0.000 0.887 10 D CB -0.264 40.513 40.800 -0.038 0.000 0.915 10 D HN 0.351 nan 8.370 nan 0.000 0.497 11 K N 0.499 120.881 120.400 -0.030 0.000 2.504 11 K HA -0.008 4.311 4.320 -0.002 0.000 0.195 11 K C 2.145 178.725 176.600 -0.034 0.000 1.036 11 K CA 0.704 56.972 56.287 -0.032 0.000 0.984 11 K CB 0.225 32.706 32.500 -0.033 0.000 0.788 11 K HN 0.239 nan 8.250 nan 0.000 0.488 12 V N -0.652 119.240 119.914 -0.036 0.000 2.970 12 V HA -0.107 4.012 4.120 -0.002 0.000 0.260 12 V C 0.953 177.027 176.094 -0.033 0.000 1.100 12 V CA 1.209 63.486 62.300 -0.039 0.000 1.122 12 V CB -0.434 31.363 31.823 -0.043 0.000 0.721 12 V HN 0.215 nan 8.190 nan 0.000 0.483 13 N N 1.885 120.568 118.700 -0.029 0.000 2.434 13 N HA 0.269 5.008 4.740 -0.002 0.000 0.196 13 N C 0.594 176.090 175.510 -0.024 0.000 1.183 13 N CA 0.963 53.997 53.050 -0.026 0.000 0.849 13 N CB 0.729 39.202 38.487 -0.024 0.000 0.992 13 N HN 0.730 nan 8.380 nan 0.000 0.460 14 G N -0.785 108.000 108.800 -0.025 0.000 2.827 14 G HA2 0.314 4.273 3.960 -0.002 0.000 0.296 14 G HA3 0.314 4.273 3.960 -0.002 0.000 0.296 14 G C 0.815 175.701 174.900 -0.023 0.000 1.362 14 G CA -0.179 44.908 45.100 -0.023 0.000 0.809 14 G HN -0.051 nan 8.290 nan 0.000 0.522 15 V N -2.181 117.721 119.914 -0.021 0.000 2.720 15 V HA -0.014 4.105 4.120 -0.002 0.000 0.256 15 V C 1.697 177.779 176.094 -0.021 0.000 1.082 15 V CA 2.549 64.837 62.300 -0.019 0.000 1.101 15 V CB -0.675 31.137 31.823 -0.017 0.000 0.693 15 V HN 0.686 nan 8.190 nan 0.000 0.479 16 E N 0.102 120.288 120.200 -0.024 0.000 2.502 16 E HA 0.006 4.355 4.350 -0.002 0.000 0.194 16 E C 2.087 178.668 176.600 -0.032 0.000 1.062 16 E CA 0.113 56.497 56.400 -0.027 0.000 0.867 16 E CB -0.101 29.583 29.700 -0.026 0.000 0.888 16 E HN 0.660 nan 8.360 nan 0.000 0.510 17 R N 1.364 121.844 120.500 -0.033 0.000 2.136 17 R HA -0.288 4.051 4.340 -0.002 0.000 0.242 17 R C 2.194 178.468 176.300 -0.042 0.000 1.131 17 R CA 1.971 58.048 56.100 -0.038 0.000 0.937 17 R CB -0.334 29.945 30.300 -0.035 0.000 0.863 17 R HN 0.196 nan 8.270 nan 0.000 0.435 18 A N 0.234 123.032 122.820 -0.036 0.000 1.948 18 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 18 A C 2.360 179.919 177.584 -0.041 0.000 1.177 18 A CA 2.048 54.063 52.037 -0.036 0.000 0.636 18 A CB -0.863 18.121 19.000 -0.028 0.000 0.815 18 A HN 0.635 nan 8.150 nan 0.000 0.449 19 A N -1.275 121.522 122.820 -0.039 0.000 1.929 19 A HA 0.157 4.476 4.320 -0.002 0.000 0.216 19 A C 1.667 179.216 177.584 -0.059 0.000 1.176 19 A CA 1.492 53.503 52.037 -0.042 0.000 0.628 19 A CB -0.913 18.066 19.000 -0.034 0.000 0.816 19 A HN 0.425 nan 8.150 nan 0.000 0.444 25 K N 1.800 122.068 120.400 -0.221 0.000 2.044 25 K HA -0.288 4.032 4.320 -0.002 0.000 0.210 25 K C 1.524 178.059 176.600 -0.107 0.000 1.049 25 K CA 2.809 59.018 56.287 -0.130 0.000 0.927 25 K CB -0.101 32.373 32.500 -0.042 0.000 0.713 25 K HN 0.356 nan 8.250 nan 0.000 0.443 26 D N -0.611 119.745 120.400 -0.073 0.000 2.178 26 D HA -0.069 4.570 4.640 -0.002 0.000 0.202 26 D C 1.617 177.977 176.300 0.099 0.000 0.974 26 D CA 1.196 55.207 54.000 0.019 0.000 0.841 26 D CB 0.014 40.837 40.800 0.038 0.000 0.953 26 D HN 0.358 nan 8.370 nan 0.000 0.478 27 A N -0.570 122.246 122.820 -0.007 0.000 1.929 27 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 27 A C 2.436 180.068 177.584 0.080 0.000 1.176 27 A CA 1.020 53.116 52.037 0.098 0.000 0.628 27 A CB -0.817 18.136 19.000 -0.078 0.000 0.816 27 A HN 0.481 nan 8.150 nan 0.000 0.444 28 C N -0.453 118.742 119.300 -0.174 0.000 2.450 28 C HA -0.027 4.432 4.460 -0.002 0.000 0.279 28 C C 2.578 177.387 174.990 -0.302 0.000 1.335 28 C CA 1.188 59.934 59.018 -0.453 0.000 1.749 28 C CB -1.024 26.012 27.740 -1.173 0.000 1.963 28 C HN 0.684 nan 8.230 nan 0.000 0.501 29 E N 0.204 120.343 120.200 -0.101 0.000 2.140 29 E HA -0.013 4.336 4.350 -0.002 0.000 0.191 29 E C 1.168 177.803 176.600 0.058 0.000 0.973 29 E CA 0.630 57.078 56.400 0.080 0.000 0.829 29 E CB -0.010 29.769 29.700 0.131 0.000 0.781 29 E HN 0.613 nan 8.360 nan 0.000 0.466 30 N N -1.318 117.408 118.700 0.044 0.000 2.166 30 N HA 0.049 4.788 4.740 -0.002 0.000 0.213 30 N C 0.427 175.739 175.510 -0.330 0.000 1.222 30 N CA 0.194 53.185 53.050 -0.099 0.000 0.900 30 N CB 0.480 38.900 38.487 -0.111 0.000 1.055 30 N HN 0.185 nan 8.380 nan 0.000 0.515 31 W N 0.147 121.439 121.300 -0.013 0.000 2.968 31 W HA 0.329 4.988 4.660 -0.002 0.000 0.253 31 W C 1.567 178.165 176.519 0.133 0.000 1.150 31 W CA 0.467 57.811 57.345 -0.003 0.000 1.463 31 W CB 0.080 29.463 29.460 -0.128 0.000 0.906 31 W HN 0.066 nan 8.180 nan 0.000 0.650 32 G N 0.197 109.186 108.800 0.314 0.000 2.196 32 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.268 32 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.268 32 G C -0.219 174.819 174.900 0.230 0.000 0.975 32 G CA 0.629 45.891 45.100 0.270 0.000 0.648 32 G HN 0.156 nan 8.290 nan 0.000 0.538 33 F N -0.438 119.579 119.950 0.110 0.000 2.613 33 F HA 0.762 5.288 4.527 -0.002 0.000 0.310 33 F C -0.131 175.648 175.800 -0.035 0.000 1.085 33 F CA -1.273 56.724 58.000 -0.005 0.000 0.945 33 F CB 1.898 40.976 39.000 0.130 0.000 1.298 33 F HN 0.270 nan 8.300 nan 0.000 0.455 34 F N -0.539 119.454 119.950 0.072 0.000 2.678 34 F HA 0.588 5.115 4.527 -0.001 0.000 0.308 34 F C -1.306 174.603 175.800 0.182 0.000 1.118 34 F CA -1.107 56.885 58.000 -0.013 0.000 0.959 34 F CB 1.575 40.500 39.000 -0.126 0.000 1.305 34 F HN 0.444 nan 8.300 nan 0.000 0.443 35 E N 2.387 122.847 120.200 0.434 0.000 2.133 35 E HA 0.515 4.864 4.350 -0.002 0.000 0.274 35 E C -1.779 174.982 176.600 0.268 0.000 0.930 35 E CA -0.851 55.728 56.400 0.299 0.000 0.770 35 E CB 1.251 31.122 29.700 0.284 0.000 1.104 35 E HN 0.658 nan 8.360 nan 0.000 0.403 36 L N 5.489 126.851 121.223 0.231 0.000 2.289 36 L HA 0.388 4.727 4.340 -0.002 0.000 0.285 36 L C -0.538 176.507 176.870 0.293 0.000 1.049 36 L CA -0.623 54.372 54.840 0.258 0.000 0.804 36 L CB 1.323 43.531 42.059 0.248 0.000 1.195 36 L HN 0.449 nan 8.230 nan 0.000 0.428 37 V N 0.792 120.821 119.914 0.190 0.000 3.001 37 V HA 0.652 4.771 4.120 -0.002 0.000 0.314 37 V C 0.040 176.093 176.094 -0.068 0.000 1.099 37 V CA -1.106 61.239 62.300 0.075 0.000 0.989 37 V CB 1.912 33.764 31.823 0.048 0.000 1.040 37 V HN 0.735 nan 8.190 nan 0.000 0.434 38 N N 1.275 119.803 118.700 -0.286 0.000 2.758 38 N HA -0.194 4.546 4.740 -0.002 0.000 0.248 38 N C 0.360 175.766 175.510 -0.174 0.000 1.076 38 N CA 1.415 54.327 53.050 -0.230 0.000 0.696 38 N CB -1.423 37.003 38.487 -0.101 0.000 0.979 38 N HN 1.258 nan 8.380 nan 0.000 0.550 39 H N -2.883 116.193 119.070 0.009 0.000 2.586 39 H HA 0.472 5.027 4.556 -0.002 0.000 0.273 39 H C 1.571 176.888 175.328 -0.018 0.000 0.997 39 H CA 0.568 56.617 56.048 0.001 0.000 1.177 39 H CB 0.112 29.881 29.762 0.012 0.000 1.471 39 H HN 0.309 nan 8.280 nan 0.000 0.538 40 G N 0.581 109.423 108.800 0.070 0.000 2.157 40 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 40 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 40 G C -0.024 174.945 174.900 0.116 0.000 0.979 40 G CA 0.135 45.276 45.100 0.069 0.000 0.650 40 G HN 0.422 nan 8.290 nan 0.000 0.529 41 I N 2.153 122.886 120.570 0.271 0.000 2.304 41 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 41 I C -1.815 174.389 176.117 0.145 0.000 1.018 41 I CA -2.177 59.235 61.300 0.186 0.000 1.260 41 I CB 1.268 39.362 38.000 0.157 0.000 1.390 41 I HN -0.148 nan 8.210 nan 0.000 0.475 42 P HA 0.025 nan 4.420 nan 0.000 0.264 42 P C 0.233 177.539 177.300 0.010 0.000 1.183 42 P CA -0.169 62.941 63.100 0.017 0.000 0.763 42 P CB 0.483 32.191 31.700 0.013 0.000 0.807 43 R N 2.704 123.162 120.500 -0.071 0.000 2.153 43 R HA -0.236 4.103 4.340 -0.002 0.000 0.252 43 R C 1.584 177.875 176.300 -0.015 0.000 1.158 43 R CA 1.965 57.975 56.100 -0.151 0.000 0.975 43 R CB -1.167 28.914 30.300 -0.366 0.000 0.871 43 R HN 0.636 nan 8.270 nan 0.000 0.450 44 E N 0.487 120.681 120.200 -0.010 0.000 2.158 44 E HA 0.006 4.355 4.350 -0.002 0.000 0.191 44 E C 0.583 177.199 176.600 0.026 0.000 0.982 44 E CA 0.485 56.894 56.400 0.014 0.000 0.823 44 E CB -0.049 29.654 29.700 0.004 0.000 0.766 44 E HN 0.041 nan 8.360 nan 0.000 0.468 48 T N 0.793 115.379 114.554 0.053 0.000 2.851 48 T HA -0.003 4.346 4.350 -0.002 0.000 0.262 48 T C 2.122 176.854 174.700 0.053 0.000 1.043 48 T CA 1.146 63.273 62.100 0.044 0.000 1.140 48 T CB 0.119 69.007 68.868 0.034 0.000 0.872 48 T HN -0.056 nan 8.240 nan 0.000 0.446 49 V N 1.583 121.497 119.914 -0.000 0.000 2.332 49 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 49 V C 2.472 178.634 176.094 0.114 0.000 1.055 49 V CA 2.007 64.310 62.300 0.004 0.000 1.038 49 V CB -0.544 31.075 31.823 -0.339 0.000 0.651 49 V HN 0.568 nan 8.190 nan 0.000 0.450 50 E N 0.743 121.018 120.200 0.125 0.000 2.005 50 E HA -0.226 4.123 4.350 -0.002 0.000 0.198 50 E C 1.544 178.157 176.600 0.023 0.000 1.010 50 E CA 1.165 57.599 56.400 0.056 0.000 0.825 50 E CB -0.127 29.590 29.700 0.029 0.000 0.769 50 E HN 0.531 nan 8.360 nan 0.000 0.456 54 K N 1.375 121.787 120.400 0.019 0.000 2.217 54 K HA 0.136 4.455 4.320 -0.002 0.000 0.202 54 K C 2.265 178.904 176.600 0.066 0.000 1.051 54 K CA 1.199 57.521 56.287 0.058 0.000 0.952 54 K CB -0.115 32.391 32.500 0.009 0.000 0.736 54 K HN 0.363 nan 8.250 nan 0.000 0.453 55 G N 0.468 109.269 108.800 0.003 0.000 2.395 55 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.214 55 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.214 55 G C 1.312 176.215 174.900 0.005 0.000 1.177 55 G CA 0.732 45.824 45.100 -0.012 0.000 0.794 55 G HN 0.318 nan 8.290 nan 0.000 0.532 56 H N -0.791 118.203 119.070 -0.126 0.000 2.421 56 H HA -0.113 4.442 4.556 -0.002 0.000 0.298 56 H C 1.980 177.334 175.328 0.044 0.000 1.087 56 H CA 1.604 57.597 56.048 -0.091 0.000 1.330 56 H CB -0.441 29.200 29.762 -0.201 0.000 1.388 56 H HN 0.452 nan 8.280 nan 0.000 0.526 57 Y N 0.938 121.153 120.300 -0.142 0.000 2.145 57 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 57 Y C 2.651 178.487 175.900 -0.107 0.000 1.145 57 Y CA 1.870 59.885 58.100 -0.142 0.000 1.148 57 Y CB -0.098 38.339 38.460 -0.038 0.000 0.981 57 Y HN 0.181 nan 8.280 nan 0.000 0.507 58 K N 0.441 120.741 120.400 -0.166 0.000 2.057 58 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 58 K C 2.216 178.711 176.600 -0.175 0.000 1.049 58 K CA 1.288 57.448 56.287 -0.211 0.000 0.931 58 K CB -0.063 32.389 32.500 -0.080 0.000 0.714 58 K HN 0.099 nan 8.250 nan 0.000 0.440 59 K N 1.099 121.422 120.400 -0.128 0.000 1.978 59 K HA -0.100 4.219 4.320 -0.002 0.000 0.214 59 K C 1.352 177.869 176.600 -0.139 0.000 1.049 59 K CA 1.013 57.240 56.287 -0.100 0.000 0.939 59 K CB -0.703 31.770 32.500 -0.046 0.000 0.721 59 K HN 0.273 nan 8.250 nan 0.000 0.441 63 Q N 2.141 121.926 119.800 -0.024 0.000 2.119 63 Q HA -0.022 4.317 4.340 -0.002 0.000 0.201 63 Q C 1.902 177.886 176.000 -0.028 0.000 0.972 63 Q CA 2.061 57.850 55.803 -0.023 0.000 0.847 63 Q CB -0.038 28.681 28.738 -0.031 0.000 0.903 63 Q HN 0.152 nan 8.270 nan 0.000 0.433 64 R N -1.236 119.241 120.500 -0.038 0.000 2.115 64 R HA -0.104 4.235 4.340 -0.002 0.000 0.230 64 R C 1.910 178.190 176.300 -0.033 0.000 1.111 64 R CA 1.153 57.224 56.100 -0.049 0.000 0.976 64 R CB -0.411 29.843 30.300 -0.076 0.000 0.870 64 R HN 0.353 nan 8.270 nan 0.000 0.445 65 F N 1.651 121.505 119.950 -0.160 0.000 2.186 65 F HA -0.034 4.492 4.527 -0.002 0.000 0.299 65 F C 1.709 177.452 175.800 -0.095 0.000 1.090 65 F CA 1.447 59.359 58.000 -0.147 0.000 1.307 65 F CB 0.008 38.919 39.000 -0.148 0.000 1.019 65 F HN -0.099 nan 8.300 nan 0.000 0.489 66 K N 0.164 120.481 120.400 -0.139 0.000 2.063 66 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 66 K C 1.915 178.384 176.600 -0.219 0.000 1.048 66 K CA 2.038 58.206 56.287 -0.198 0.000 0.928 66 K CB -0.286 32.164 32.500 -0.083 0.000 0.713 66 K HN 0.410 nan 8.250 nan 0.000 0.442 67 E N 0.535 120.640 120.200 -0.158 0.000 2.152 67 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 67 E C 1.939 178.441 176.600 -0.163 0.000 0.983 67 E CA 0.505 56.825 56.400 -0.132 0.000 0.818 67 E CB 0.009 29.659 29.700 -0.083 0.000 0.758 67 E HN 0.106 nan 8.360 nan 0.000 0.467 68 L N 0.679 121.774 121.223 -0.214 0.000 2.093 68 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 68 L C 2.160 178.862 176.870 -0.280 0.000 1.085 68 L CA 1.175 55.890 54.840 -0.209 0.000 0.755 68 L CB -0.136 41.817 42.059 -0.178 0.000 0.904 68 L HN -0.075 nan 8.230 nan 0.000 0.435 69 V N -0.018 119.619 119.914 -0.463 0.000 2.295 69 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 69 V C 2.760 178.713 176.094 -0.234 0.000 1.049 69 V CA 1.707 63.748 62.300 -0.432 0.000 1.024 69 V CB -1.196 30.264 31.823 -0.606 0.000 0.648 69 V HN 0.595 nan 8.190 nan 0.000 0.447 70 A N 0.657 123.354 122.820 -0.204 0.000 1.877 70 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 70 A C 2.540 180.064 177.584 -0.101 0.000 1.186 70 A CA 2.335 54.293 52.037 -0.132 0.000 0.620 70 A CB -0.825 18.107 19.000 -0.114 0.000 0.822 70 A HN 0.678 nan 8.150 nan 0.000 0.443 71 S N -0.220 115.420 115.700 -0.100 0.000 2.382 71 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 71 S C 1.820 176.380 174.600 -0.067 0.000 1.027 71 S CA 1.317 59.473 58.200 -0.073 0.000 0.991 71 S CB -0.257 62.903 63.200 -0.065 0.000 0.823 71 S HN 0.410 nan 8.310 nan 0.000 0.469 72 K N 2.142 122.492 120.400 -0.083 0.000 2.097 72 K HA 0.191 4.510 4.320 -0.002 0.000 0.206 72 K C 2.460 179.026 176.600 -0.057 0.000 1.049 72 K CA 1.290 57.537 56.287 -0.066 0.000 0.933 72 K CB -1.205 31.250 32.500 -0.075 0.000 0.717 72 K HN 0.507 nan 8.250 nan 0.000 0.442 73 A N 1.271 124.050 122.820 -0.069 0.000 1.902 73 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 73 A C 2.255 179.814 177.584 -0.042 0.000 1.181 73 A CA 1.196 53.200 52.037 -0.055 0.000 0.623 73 A CB -0.621 18.342 19.000 -0.062 0.000 0.818 73 A HN 0.158 nan 8.150 nan 0.000 0.443 74 L N 0.107 121.304 121.223 -0.044 0.000 2.034 74 L HA -0.251 4.088 4.340 -0.002 0.000 0.217 74 L C 1.928 178.782 176.870 -0.027 0.000 1.077 74 L CA 2.417 57.236 54.840 -0.034 0.000 0.769 74 L CB -0.492 41.547 42.059 -0.035 0.000 0.890 74 L HN 0.570 nan 8.230 nan 0.000 0.435 75 E N -0.896 119.288 120.200 -0.028 0.000 2.403 75 E HA 0.263 4.612 4.350 -0.002 0.000 0.188 75 E C 0.949 177.538 176.600 -0.019 0.000 1.056 75 E CA 0.460 56.848 56.400 -0.021 0.000 0.892 75 E CB -0.165 29.523 29.700 -0.020 0.000 1.049 75 E HN 0.430 nan 8.360 nan 0.000 0.465 76 G N 1.178 109.965 108.800 -0.021 0.000 2.350 76 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.298 76 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.298 76 G C -0.168 174.723 174.900 -0.016 0.000 1.037 76 G CA 0.211 45.301 45.100 -0.018 0.000 1.074 76 G HN 0.212 nan 8.290 nan 0.000 0.511 77 V N -0.065 119.836 119.914 -0.021 0.000 2.668 77 V HA 0.481 4.601 4.120 -0.002 0.000 0.304 77 V C 0.021 176.101 176.094 -0.024 0.000 1.071 77 V CA -0.923 61.367 62.300 -0.018 0.000 0.894 77 V CB 2.040 33.852 31.823 -0.018 0.000 1.008 77 V HN 0.561 nan 8.190 nan 0.000 0.425 78 Q N 3.529 123.322 119.800 -0.012 0.000 2.307 78 Q HA 0.640 4.979 4.340 -0.002 0.000 0.259 78 Q C -0.009 175.992 176.000 0.001 0.000 0.998 78 Q CA 0.125 55.923 55.803 -0.008 0.000 0.923 78 Q CB 1.362 30.105 28.738 0.009 0.000 1.196 78 Q HN 0.980 nan 8.270 nan 0.000 0.416 79 A N 4.982 127.791 122.820 -0.018 0.000 2.409 79 A HA 0.391 4.710 4.320 -0.002 0.000 0.262 79 A C -0.396 177.262 177.584 0.124 0.000 1.113 79 A CA -0.491 51.551 52.037 0.008 0.000 0.790 79 A CB 0.307 19.243 19.000 -0.106 0.000 1.046 79 A HN 0.766 nan 8.150 nan 0.000 0.496 80 E N 1.767 122.055 120.200 0.147 0.000 2.227 80 E HA 0.280 4.629 4.350 -0.002 0.000 0.268 80 E C 1.128 177.860 176.600 0.221 0.000 0.990 80 E CA -0.751 55.754 56.400 0.174 0.000 0.856 80 E CB 1.241 30.996 29.700 0.093 0.000 1.159 80 E HN 0.289 nan 8.360 nan 0.000 0.401 81 V N 0.744 120.712 119.914 0.090 0.000 2.720 81 V HA -0.216 3.903 4.120 -0.002 0.000 0.256 81 V C 2.065 178.185 176.094 0.043 0.000 1.082 81 V CA 2.321 64.574 62.300 -0.079 0.000 1.101 81 V CB -1.285 30.455 31.823 -0.138 0.000 0.693 81 V HN 0.736 nan 8.190 nan 0.000 0.479 82 T N -3.012 111.593 114.554 0.083 0.000 3.118 82 T HA -0.011 4.338 4.350 -0.002 0.000 0.260 82 T C 0.574 175.317 174.700 0.071 0.000 1.139 82 T CA 0.268 62.433 62.100 0.109 0.000 1.085 82 T CB -0.248 68.672 68.868 0.087 0.000 0.934 82 T HN 0.420 nan 8.240 nan 0.000 0.518 86 W N 1.903 123.278 121.300 0.125 0.000 3.077 86 W HA 0.191 4.850 4.660 -0.001 0.000 0.266 86 W C 1.174 177.854 176.519 0.267 0.000 1.300 86 W CA -0.447 57.016 57.345 0.196 0.000 1.586 86 W CB 0.537 30.099 29.460 0.171 0.000 1.103 86 W HN 0.276 nan 8.180 nan 0.000 0.652 87 E N 1.677 122.104 120.200 0.378 0.000 2.316 87 E HA 0.152 4.501 4.350 -0.002 0.000 0.275 87 E C -0.711 176.049 176.600 0.267 0.000 1.029 87 E CA 0.361 56.935 56.400 0.289 0.000 0.871 87 E CB 1.525 31.353 29.700 0.213 0.000 1.022 87 E HN -0.167 nan 8.360 nan 0.000 0.418 88 S N 2.814 118.662 115.700 0.247 0.000 2.572 88 S HA 0.504 4.973 4.470 -0.002 0.000 0.274 88 S C -1.418 173.303 174.600 0.202 0.000 1.150 88 S CA -0.473 57.882 58.200 0.258 0.000 0.944 88 S CB 1.456 64.880 63.200 0.374 0.000 1.071 88 S HN 0.399 nan 8.310 nan 0.000 0.479 89 T N 4.791 119.475 114.554 0.217 0.000 3.032 89 T HA 0.685 5.034 4.350 -0.002 0.000 0.312 89 T C -1.363 173.467 174.700 0.217 0.000 1.078 89 T CA -0.495 61.670 62.100 0.109 0.000 1.028 89 T CB 0.683 69.573 68.868 0.037 0.000 1.091 89 T HN 0.609 nan 8.240 nan 0.000 0.457 90 F N 0.806 120.761 119.950 0.008 0.000 2.643 90 F HA 0.910 5.436 4.527 -0.001 0.000 0.314 90 F C -1.699 174.017 175.800 -0.140 0.000 1.096 90 F CA -1.713 56.330 58.000 0.072 0.000 0.953 90 F CB 0.943 40.050 39.000 0.179 0.000 1.345 90 F HN 0.406 nan 8.300 nan 0.000 0.468 91 F N 1.085 121.124 119.950 0.148 0.000 2.497 91 F HA 0.777 5.303 4.527 -0.002 0.000 0.331 91 F C -0.445 175.434 175.800 0.133 0.000 1.060 91 F CA -1.059 56.973 58.000 0.054 0.000 0.989 91 F CB 1.799 40.829 39.000 0.051 0.000 1.245 91 F HN 0.292 nan 8.300 nan 0.000 0.486 92 L N 2.299 123.631 121.223 0.182 0.000 2.482 92 L HA 0.369 4.708 4.340 -0.002 0.000 0.269 92 L C -0.594 176.104 176.870 -0.287 0.000 0.967 92 L CA -1.000 53.835 54.840 -0.009 0.000 0.851 92 L CB 1.810 43.836 42.059 -0.055 0.000 1.242 92 L HN 0.458 nan 8.230 nan 0.000 0.404 93 K N 1.845 122.109 120.400 -0.227 0.000 2.154 93 K HA 0.336 4.655 4.320 -0.002 0.000 0.264 93 K C 0.105 176.431 176.600 -0.457 0.000 1.008 93 K CA -0.340 55.760 56.287 -0.312 0.000 0.937 93 K CB 1.222 33.660 32.500 -0.103 0.000 1.002 93 K HN 0.578 nan 8.250 nan 0.000 0.469 94 H N 0.201 119.268 119.070 -0.005 0.000 2.573 94 H HA 0.210 4.765 4.556 -0.002 0.000 0.236 94 H C -0.269 175.116 175.328 0.096 0.000 0.907 94 H CA 0.029 56.096 56.048 0.032 0.000 1.058 94 H CB 0.744 30.504 29.762 -0.004 0.000 1.417 94 H HN 0.160 nan 8.280 nan 0.000 0.425 95 L N 2.224 123.574 121.223 0.212 0.000 2.434 95 L HA 0.318 4.657 4.340 -0.002 0.000 0.260 95 L C -1.707 175.192 176.870 0.049 0.000 0.983 95 L CA -1.844 53.078 54.840 0.138 0.000 0.820 95 L CB 2.740 44.904 42.059 0.176 0.000 1.361 95 L HN -0.178 nan 8.230 nan 0.000 0.410 96 P HA -0.016 nan 4.420 nan 0.000 0.222 96 P C -0.008 177.308 177.300 0.028 0.000 1.147 96 P CA 1.242 64.336 63.100 -0.009 0.000 0.790 96 P CB 0.554 32.226 31.700 -0.046 0.000 0.780 97 I N -0.789 119.798 120.570 0.028 0.000 2.447 97 I HA 0.209 4.378 4.170 -0.002 0.000 0.287 97 I C 0.326 176.465 176.117 0.035 0.000 1.023 97 I CA -0.896 60.423 61.300 0.033 0.000 1.083 97 I CB 2.023 40.035 38.000 0.019 0.000 1.245 97 I HN -0.285 nan 8.210 nan 0.000 0.434 98 S N 4.424 120.156 115.700 0.055 0.000 2.429 98 S HA 0.075 4.544 4.470 -0.002 0.000 0.292 98 S C 0.993 175.612 174.600 0.032 0.000 1.183 98 S CA -0.399 57.835 58.200 0.057 0.000 1.088 98 S CB -0.361 62.899 63.200 0.100 0.000 1.018 98 S HN 0.807 nan 8.310 nan 0.000 0.511 99 N N 5.274 123.978 118.700 0.007 0.000 2.421 99 N HA 0.093 4.832 4.740 -0.002 0.000 0.201 99 N C 1.199 176.723 175.510 0.023 0.000 1.198 99 N CA -0.155 52.903 53.050 0.013 0.000 0.838 99 N CB -0.050 38.442 38.487 0.009 0.000 1.011 99 N HN 0.645 nan 8.380 nan 0.000 0.463 100 I N 0.777 121.365 120.570 0.030 0.000 2.454 100 I HA -0.231 3.938 4.170 -0.002 0.000 0.254 100 I C 1.853 177.985 176.117 0.025 0.000 1.156 100 I CA 0.970 62.292 61.300 0.037 0.000 1.433 100 I CB -0.237 37.802 38.000 0.065 0.000 1.082 100 I HN 0.427 nan 8.210 nan 0.000 0.432 101 S N 0.061 115.777 115.700 0.026 0.000 2.489 101 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 101 S C 1.149 175.758 174.600 0.015 0.000 0.995 101 S CA 0.487 58.700 58.200 0.020 0.000 0.934 101 S CB -0.235 62.980 63.200 0.024 0.000 0.771 101 S HN 0.577 nan 8.310 nan 0.000 0.522 102 E N 0.438 120.648 120.200 0.017 0.000 2.758 102 E HA 0.324 4.673 4.350 -0.002 0.000 0.215 102 E C -0.924 175.686 176.600 0.017 0.000 0.985 102 E CA -0.245 56.164 56.400 0.015 0.000 1.102 102 E CB 1.054 30.764 29.700 0.017 0.000 1.042 102 E HN 0.179 nan 8.360 nan 0.000 0.480 103 V N 3.557 123.480 119.914 0.015 0.000 2.509 103 V HA 0.216 4.335 4.120 -0.002 0.000 0.284 103 V C -2.016 174.065 176.094 -0.022 0.000 1.047 103 V CA -1.967 60.342 62.300 0.015 0.000 0.952 103 V CB 0.915 32.769 31.823 0.051 0.000 0.988 103 V HN 0.087 nan 8.190 nan 0.000 0.469 104 P HA 0.160 nan 4.420 nan 0.000 0.268 104 P C -0.223 177.041 177.300 -0.059 0.000 1.204 104 P CA 0.207 63.293 63.100 -0.024 0.000 0.768 104 P CB 0.260 31.959 31.700 -0.002 0.000 0.842 105 D N -0.109 120.270 120.400 -0.035 0.000 3.017 105 D HA -0.132 4.507 4.640 -0.002 0.000 0.220 105 D C -0.417 175.825 176.300 -0.097 0.000 1.141 105 D CA 0.686 54.676 54.000 -0.017 0.000 0.848 105 D CB -1.606 39.227 40.800 0.056 0.000 1.102 105 D HN 0.338 nan 8.370 nan 0.000 0.427 106 L N 0.559 121.712 121.223 -0.117 0.000 2.317 106 L HA 0.408 4.747 4.340 -0.002 0.000 0.281 106 L C 0.691 177.572 176.870 0.019 0.000 1.024 106 L CA -1.048 53.742 54.840 -0.084 0.000 0.810 106 L CB 1.231 43.285 42.059 -0.009 0.000 1.240 106 L HN -0.283 nan 8.230 nan 0.000 0.427 107 D N 1.878 122.311 120.400 0.056 0.000 2.478 107 D HA -0.071 4.568 4.640 -0.002 0.000 0.234 107 D C 1.036 177.392 176.300 0.093 0.000 1.154 107 D CA 0.110 54.153 54.000 0.072 0.000 0.874 107 D CB 1.032 41.879 40.800 0.079 0.000 1.198 107 D HN 0.534 nan 8.370 nan 0.000 0.455 108 E N 1.625 121.862 120.200 0.062 0.000 2.097 108 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 108 E C 1.769 178.413 176.600 0.074 0.000 1.000 108 E CA 1.260 57.694 56.400 0.055 0.000 0.804 108 E CB -0.011 29.713 29.700 0.040 0.000 0.740 108 E HN 0.759 nan 8.360 nan 0.000 0.454 109 E N -0.814 119.438 120.200 0.087 0.000 2.204 109 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 109 E C 2.010 178.701 176.600 0.152 0.000 0.990 109 E CA 0.936 57.393 56.400 0.095 0.000 0.821 109 E CB -0.487 29.260 29.700 0.079 0.000 0.750 109 E HN 0.231 nan 8.360 nan 0.000 0.477 110 Y N 1.730 122.039 120.300 0.015 0.000 2.263 110 Y HA 0.066 4.615 4.550 -0.002 0.000 0.292 110 Y C 1.985 177.908 175.900 0.039 0.000 1.130 110 Y CA 1.212 59.324 58.100 0.020 0.000 1.179 110 Y CB 0.014 38.469 38.460 -0.009 0.000 0.998 110 Y HN -0.092 nan 8.280 nan 0.000 0.532 111 R N 0.206 120.696 120.500 -0.017 0.000 2.115 111 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 111 R C 2.112 178.389 176.300 -0.037 0.000 1.111 111 R CA 1.580 57.632 56.100 -0.081 0.000 0.976 111 R CB -0.219 30.072 30.300 -0.016 0.000 0.870 111 R HN 0.604 nan 8.270 nan 0.000 0.445 112 E N 0.190 120.396 120.200 0.009 0.000 2.112 112 E HA -0.008 4.341 4.350 -0.002 0.000 0.190 112 E C 0.738 177.356 176.600 0.031 0.000 0.979 112 E CA 0.319 56.735 56.400 0.027 0.000 0.814 112 E CB -0.114 29.609 29.700 0.039 0.000 0.762 112 E HN -0.095 nan 8.360 nan 0.000 0.460 116 D N 0.753 121.188 120.400 0.058 0.000 2.116 116 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 116 D C 1.559 177.910 176.300 0.085 0.000 0.998 116 D CA 1.633 55.671 54.000 0.064 0.000 0.836 116 D CB -0.045 40.798 40.800 0.072 0.000 0.951 116 D HN 0.145 nan 8.370 nan 0.000 0.449 117 F N 0.634 120.546 119.950 -0.064 0.000 2.234 117 F HA 0.115 4.642 4.527 -0.002 0.000 0.299 117 F C 2.070 177.802 175.800 -0.115 0.000 1.087 117 F CA 1.280 59.228 58.000 -0.087 0.000 1.340 117 F CB -0.541 38.410 39.000 -0.082 0.000 1.031 117 F HN 0.067 nan 8.300 nan 0.000 0.500 118 A N -0.357 122.354 122.820 -0.182 0.000 1.968 118 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 118 A C 2.101 179.599 177.584 -0.144 0.000 1.169 118 A CA 1.294 53.069 52.037 -0.437 0.000 0.638 118 A CB -0.444 17.965 19.000 -0.985 0.000 0.812 118 A HN 0.304 nan 8.150 nan 0.000 0.446 119 K N -0.036 120.320 120.400 -0.072 0.000 2.062 119 K HA 0.014 4.333 4.320 -0.002 0.000 0.205 119 K C 2.147 178.717 176.600 -0.049 0.000 1.051 119 K CA 1.225 57.504 56.287 -0.014 0.000 0.941 119 K CB -0.204 32.299 32.500 0.005 0.000 0.719 119 K HN 0.441 nan 8.250 nan 0.000 0.440 120 R N 0.142 120.592 120.500 -0.082 0.000 2.083 120 R HA -0.081 4.258 4.340 -0.002 0.000 0.237 120 R C 2.178 178.370 176.300 -0.180 0.000 1.137 120 R CA 1.490 57.524 56.100 -0.110 0.000 0.951 120 R CB -0.491 29.755 30.300 -0.090 0.000 0.851 120 R HN 0.115 nan 8.270 nan 0.000 0.434 121 L N 0.474 121.535 121.223 -0.270 0.000 2.201 121 L HA -0.132 4.207 4.340 -0.002 0.000 0.212 121 L C 2.620 179.363 176.870 -0.211 0.000 1.105 121 L CA 1.051 55.739 54.840 -0.254 0.000 0.775 121 L CB -0.393 41.512 42.059 -0.256 0.000 0.913 121 L HN 0.323 nan 8.230 nan 0.000 0.440 122 E N 1.067 121.161 120.200 -0.178 0.000 2.077 122 E HA -0.299 4.050 4.350 -0.002 0.000 0.193 122 E C 2.211 178.623 176.600 -0.313 0.000 0.989 122 E CA 1.428 57.598 56.400 -0.383 0.000 0.800 122 E CB 0.043 29.661 29.700 -0.136 0.000 0.746 122 E HN 0.384 nan 8.360 nan 0.000 0.452 123 K N 0.415 120.700 120.400 -0.191 0.000 2.057 123 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 123 K C 2.387 178.879 176.600 -0.181 0.000 1.050 123 K CA 1.043 57.238 56.287 -0.153 0.000 0.935 123 K CB -0.188 32.256 32.500 -0.093 0.000 0.715 123 K HN 0.190 nan 8.250 nan 0.000 0.439 124 L N 1.507 122.617 121.223 -0.188 0.000 1.994 124 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 124 L C 2.334 179.065 176.870 -0.232 0.000 1.071 124 L CA 2.202 56.937 54.840 -0.175 0.000 0.745 124 L CB -0.969 40.989 42.059 -0.169 0.000 0.892 124 L HN 0.243 nan 8.230 nan 0.000 0.431 125 A N -0.673 121.940 122.820 -0.345 0.000 1.958 125 A HA -0.277 4.042 4.320 -0.002 0.000 0.221 125 A C 2.159 179.416 177.584 -0.546 0.000 1.178 125 A CA 2.239 53.976 52.037 -0.500 0.000 0.642 125 A CB -0.685 17.840 19.000 -0.792 0.000 0.816 125 A HN 0.701 nan 8.150 nan 0.000 0.453 126 E N -1.146 118.760 120.200 -0.490 0.000 2.170 126 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 126 E C 2.040 178.491 176.600 -0.248 0.000 0.981 126 E CA 0.706 56.868 56.400 -0.397 0.000 0.830 126 E CB -0.108 29.422 29.700 -0.283 0.000 0.775 126 E HN 0.842 nan 8.360 nan 0.000 0.470 127 E N 1.478 121.557 120.200 -0.202 0.000 2.051 127 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 127 E C 2.144 178.670 176.600 -0.122 0.000 0.991 127 E CA 0.741 57.061 56.400 -0.134 0.000 0.799 127 E CB 0.015 29.654 29.700 -0.102 0.000 0.748 127 E HN 0.187 nan 8.360 nan 0.000 0.449 128 L N 0.703 121.845 121.223 -0.135 0.000 2.012 128 L HA -0.231 4.109 4.340 -0.002 0.000 0.210 128 L C 2.722 179.528 176.870 -0.107 0.000 1.073 128 L CA 1.057 55.845 54.840 -0.087 0.000 0.748 128 L CB -0.563 41.461 42.059 -0.058 0.000 0.891 128 L HN 0.267 nan 8.230 nan 0.000 0.431 129 L N -0.521 120.589 121.223 -0.189 0.000 2.079 129 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 129 L C 2.297 179.094 176.870 -0.122 0.000 1.081 129 L CA 1.169 55.896 54.840 -0.188 0.000 0.752 129 L CB -0.744 41.127 42.059 -0.314 0.000 0.896 129 L HN 0.325 nan 8.230 nan 0.000 0.433 130 D N 0.219 120.549 120.400 -0.116 0.000 2.117 130 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 130 D C 2.421 178.685 176.300 -0.059 0.000 0.987 130 D CA 1.195 55.149 54.000 -0.076 0.000 0.829 130 D CB -0.120 40.637 40.800 -0.072 0.000 0.961 130 D HN 0.301 nan 8.370 nan 0.000 0.460 131 L N 0.152 121.337 121.223 -0.063 0.000 2.083 131 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 131 L C 2.415 179.260 176.870 -0.041 0.000 1.083 131 L CA 0.457 55.262 54.840 -0.057 0.000 0.752 131 L CB -0.437 41.580 42.059 -0.070 0.000 0.899 131 L HN 0.028 nan 8.230 nan 0.000 0.433 132 L N -0.490 120.717 121.223 -0.026 0.000 2.042 132 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 132 L C 2.723 179.608 176.870 0.025 0.000 1.076 132 L CA 1.606 56.473 54.840 0.045 0.000 0.749 132 L CB -0.987 41.128 42.059 0.093 0.000 0.893 132 L HN 0.329 nan 8.230 nan 0.000 0.432 133 C N -0.875 118.408 119.300 -0.029 0.000 2.413 133 C HA -0.218 4.241 4.460 -0.002 0.000 0.276 133 C C 2.799 177.755 174.990 -0.057 0.000 1.236 133 C CA 1.089 60.070 59.018 -0.062 0.000 1.735 133 C CB -0.773 26.939 27.740 -0.047 0.000 2.031 133 C HN 0.620 nan 8.230 nan 0.000 0.474 134 E N 1.022 121.198 120.200 -0.039 0.000 2.031 134 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 134 E C 1.792 178.374 176.600 -0.030 0.000 0.994 134 E CA 1.381 57.759 56.400 -0.037 0.000 0.800 134 E CB -0.252 29.426 29.700 -0.036 0.000 0.752 134 E HN 0.525 nan 8.360 nan 0.000 0.447 135 N N 0.408 119.101 118.700 -0.011 0.000 2.258 135 N HA -0.168 4.571 4.740 -0.002 0.000 0.187 135 N C 1.514 177.031 175.510 0.012 0.000 1.012 135 N CA 0.734 53.792 53.050 0.014 0.000 0.870 135 N CB -0.179 38.342 38.487 0.057 0.000 0.977 135 N HN 0.190 nan 8.380 nan 0.000 0.434 136 L N -0.505 120.704 121.223 -0.022 0.000 2.446 136 L HA 0.214 4.553 4.340 -0.002 0.000 0.219 136 L C 1.328 178.120 176.870 -0.129 0.000 1.116 136 L CA 0.756 55.529 54.840 -0.112 0.000 0.844 136 L CB -0.677 41.275 42.059 -0.180 0.000 0.970 136 L HN 0.333 nan 8.230 nan 0.000 0.457 137 G N -0.757 107.987 108.800 -0.094 0.000 2.143 137 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.249 137 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.249 137 G C 0.332 175.167 174.900 -0.108 0.000 0.981 137 G CA 0.459 45.507 45.100 -0.086 0.000 0.665 137 G HN 0.294 nan 8.290 nan 0.000 0.528 138 L N -0.304 120.833 121.223 -0.143 0.000 2.400 138 L HA 0.645 4.984 4.340 -0.002 0.000 0.264 138 L C 0.922 177.753 176.870 -0.066 0.000 1.061 138 L CA -1.012 53.727 54.840 -0.168 0.000 0.799 138 L CB 0.913 42.755 42.059 -0.361 0.000 1.240 138 L HN 0.270 nan 8.230 nan 0.000 0.461 139 E N 1.030 121.230 120.200 0.000 0.000 2.366 139 E HA 0.053 4.402 4.350 -0.002 0.000 0.266 139 E C -0.413 176.217 176.600 0.050 0.000 1.051 139 E CA -0.565 55.860 56.400 0.041 0.000 0.884 139 E CB 0.949 30.703 29.700 0.090 0.000 1.006 139 E HN 0.335 nan 8.360 nan 0.000 0.417 140 K N 2.178 122.590 120.400 0.020 0.000 2.511 140 K HA -0.029 4.290 4.320 -0.002 0.000 0.280 140 K C 0.612 177.226 176.600 0.023 0.000 1.008 140 K CA 1.213 57.504 56.287 0.007 0.000 1.050 140 K CB -0.069 32.425 32.500 -0.010 0.000 0.889 140 K HN 0.741 nan 8.250 nan 0.000 0.484 141 G N 3.172 111.980 108.800 0.013 0.000 2.195 141 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.246 141 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.246 141 G C 0.545 175.460 174.900 0.025 0.000 0.984 141 G CA 0.454 45.554 45.100 0.001 0.000 0.633 141 G HN 0.832 nan 8.290 nan 0.000 0.525 142 Y N 1.062 121.323 120.300 -0.064 0.000 2.053 142 Y HA -0.065 4.484 4.550 -0.001 0.000 0.277 142 Y C 2.772 178.629 175.900 -0.072 0.000 1.159 142 Y CA 2.498 60.562 58.100 -0.059 0.000 1.125 142 Y CB -0.267 38.154 38.460 -0.064 0.000 0.969 142 Y HN 0.306 nan 8.280 nan 0.000 0.492 143 L N 0.300 121.665 121.223 0.236 0.000 2.056 143 L HA -0.218 4.121 4.340 -0.002 0.000 0.207 143 L C 2.562 179.332 176.870 -0.166 0.000 1.078 143 L CA 1.799 56.648 54.840 0.014 0.000 0.749 143 L CB -0.636 41.316 42.059 -0.177 0.000 0.901 143 L HN 0.178 nan 8.230 nan 0.000 0.433 144 K N 0.786 121.110 120.400 -0.126 0.000 2.103 144 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 144 K C 1.876 178.541 176.600 0.108 0.000 1.048 144 K CA 2.068 58.350 56.287 -0.007 0.000 0.930 144 K CB -0.077 32.432 32.500 0.016 0.000 0.716 144 K HN 0.273 nan 8.250 nan 0.000 0.444 145 N N 0.252 118.961 118.700 0.015 0.000 2.109 145 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 145 N C 1.683 177.205 175.510 0.020 0.000 1.034 145 N CA 1.816 54.861 53.050 -0.010 0.000 0.846 145 N CB -0.365 38.035 38.487 -0.145 0.000 1.010 145 N HN 0.229 nan 8.380 nan 0.000 0.425 146 A N -0.491 122.282 122.820 -0.079 0.000 1.997 146 A HA -0.145 4.174 4.320 -0.002 0.000 0.221 146 A C 1.665 179.371 177.584 0.203 0.000 1.172 146 A CA 1.319 53.366 52.037 0.016 0.000 0.645 146 A CB -1.130 17.867 19.000 -0.005 0.000 0.813 146 A HN 0.462 nan 8.150 nan 0.000 0.454 147 F N -2.565 117.366 119.950 -0.032 0.000 2.811 147 F HA 0.131 4.657 4.527 -0.001 0.000 0.301 147 F C 1.712 177.476 175.800 -0.059 0.000 1.151 147 F CA -0.294 57.664 58.000 -0.069 0.000 1.412 147 F CB -0.685 38.295 39.000 -0.034 0.000 1.113 147 F HN 0.446 nan 8.300 nan 0.000 0.579 148 Y N -0.070 120.283 120.300 0.089 0.000 2.269 148 Y HA 0.246 4.795 4.550 -0.002 0.000 0.294 148 Y C 2.051 177.958 175.900 0.013 0.000 1.120 148 Y CA 1.105 59.228 58.100 0.039 0.000 1.159 148 Y CB -0.327 38.148 38.460 0.024 0.000 1.024 148 Y HN 0.141 nan 8.280 nan 0.000 0.532 149 G N -0.092 108.820 108.800 0.186 0.000 2.536 149 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.280 149 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.280 149 G C 1.117 176.138 174.900 0.203 0.000 1.152 149 G CA 1.319 46.488 45.100 0.116 0.000 0.970 149 G HN 0.856 nan 8.290 nan 0.000 0.549 150 S N -0.981 114.800 115.700 0.134 0.000 2.811 150 S HA 0.240 4.709 4.470 -0.002 0.000 0.237 150 S C 1.822 176.532 174.600 0.184 0.000 1.038 150 S CA 1.305 59.603 58.200 0.163 0.000 0.881 150 S CB 0.118 63.370 63.200 0.087 0.000 0.815 150 S HN 0.553 nan 8.310 nan 0.000 0.582 151 K N 2.026 122.445 120.400 0.030 0.000 2.418 151 K HA 0.385 4.704 4.320 -0.002 0.000 0.195 151 K C 1.146 177.567 176.600 -0.299 0.000 1.035 151 K CA 0.816 57.082 56.287 -0.034 0.000 1.003 151 K CB -0.103 32.376 32.500 -0.034 0.000 0.793 151 K HN 0.697 nan 8.250 nan 0.000 0.494 152 G N 1.819 110.224 108.800 -0.659 0.000 2.381 152 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.672 152 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.672 152 G C -3.215 171.373 174.900 -0.519 0.000 1.324 152 G CA -1.142 43.319 45.100 -1.065 0.000 0.975 152 G HN -0.188 nan 8.290 nan 0.000 0.593 153 P HA 0.254 nan 4.420 nan 0.000 0.275 153 P C -0.560 176.585 177.300 -0.259 0.000 1.228 153 P CA -0.476 62.413 63.100 -0.350 0.000 0.786 153 P CB 0.649 32.036 31.700 -0.523 0.000 0.927 154 N N 1.659 120.245 118.700 -0.191 0.000 2.499 154 N HA 0.322 5.061 4.740 -0.002 0.000 0.281 154 N C -0.943 174.608 175.510 0.069 0.000 1.098 154 N CA 0.200 53.227 53.050 -0.039 0.000 0.979 154 N CB 0.441 38.934 38.487 0.010 0.000 1.121 154 N HN 0.370 nan 8.380 nan 0.000 0.466 155 F N 0.764 120.700 119.950 -0.022 0.000 2.617 155 F HA 0.602 5.128 4.527 -0.001 0.000 0.325 155 F C -0.269 175.651 175.800 0.199 0.000 1.179 155 F CA -0.696 57.366 58.000 0.104 0.000 0.965 155 F CB 1.096 40.168 39.000 0.119 0.000 1.232 155 F HN 0.477 nan 8.300 nan 0.000 0.461 156 G N 2.208 111.001 108.800 -0.012 0.000 2.788 156 G HA2 0.631 4.590 3.960 -0.002 0.000 0.293 156 G HA3 0.631 4.590 3.960 -0.002 0.000 0.293 156 G C -1.757 173.123 174.900 -0.033 0.000 1.392 156 G CA -0.871 44.129 45.100 -0.168 0.000 0.810 156 G HN 0.528 nan 8.290 nan 0.000 0.508 157 T N 0.447 115.006 114.554 0.008 0.000 2.928 157 T HA 0.437 4.786 4.350 -0.002 0.000 0.296 157 T C -0.534 174.158 174.700 -0.014 0.000 1.000 157 T CA -0.589 61.542 62.100 0.051 0.000 0.989 157 T CB 1.771 70.714 68.868 0.126 0.000 1.005 157 T HN 0.530 nan 8.240 nan 0.000 0.442 158 K N 2.733 123.092 120.400 -0.068 0.000 2.172 158 K HA 0.631 4.950 4.320 -0.002 0.000 0.276 158 K C -1.082 175.278 176.600 -0.400 0.000 1.013 158 K CA -0.556 55.436 56.287 -0.491 0.000 0.913 158 K CB 0.762 33.050 32.500 -0.352 0.000 1.055 158 K HN 0.346 nan 8.250 nan 0.000 0.461 159 V N 3.167 122.703 119.914 -0.630 0.000 2.407 159 V HA 0.291 4.410 4.120 -0.002 0.000 0.291 159 V C -0.772 175.084 176.094 -0.397 0.000 1.018 159 V CA -0.727 61.258 62.300 -0.524 0.000 0.842 159 V CB 1.483 32.802 31.823 -0.840 0.000 0.996 159 V HN 0.777 nan 8.190 nan 0.000 0.426 160 S N 4.586 120.183 115.700 -0.173 0.000 2.536 160 S HA 0.650 5.119 4.470 -0.002 0.000 0.298 160 S C -0.703 173.833 174.600 -0.106 0.000 1.083 160 S CA -0.854 57.325 58.200 -0.035 0.000 0.995 160 S CB 1.577 64.840 63.200 0.105 0.000 1.058 160 S HN 0.776 nan 8.310 nan 0.000 0.488 161 N N 1.328 119.926 118.700 -0.170 0.000 2.264 161 N HA 0.567 5.307 4.740 -0.002 0.000 0.288 161 N C -1.865 173.408 175.510 -0.395 0.000 1.094 161 N CA -0.430 52.227 53.050 -0.656 0.000 0.817 161 N CB 2.449 40.232 38.487 -1.172 0.000 1.604 161 N HN 0.738 nan 8.380 nan 0.000 0.473 162 Y N -1.487 118.637 120.300 -0.292 0.000 2.604 162 Y HA 0.583 5.132 4.550 -0.002 0.000 0.331 162 Y C -3.031 172.832 175.900 -0.062 0.000 1.158 162 Y CA -1.777 56.277 58.100 -0.076 0.000 1.056 162 Y CB 0.426 38.854 38.460 -0.052 0.000 1.330 162 Y HN 0.285 nan 8.280 nan 0.000 0.457 163 P HA 0.391 nan 4.420 nan 0.000 0.279 163 P C -2.774 174.597 177.300 0.119 0.000 1.276 163 P CA -1.709 61.426 63.100 0.059 0.000 0.801 163 P CB 0.741 32.485 31.700 0.074 0.000 1.127 164 P HA 0.068 nan 4.420 nan 0.000 0.275 164 P C 0.037 177.355 177.300 0.030 0.000 1.228 164 P CA -0.417 62.705 63.100 0.035 0.000 0.786 164 P CB 0.151 31.845 31.700 -0.009 0.000 0.927 165 C N 5.153 124.459 119.300 0.011 0.000 2.538 165 C HA 0.034 4.493 4.460 -0.002 0.000 0.408 165 C C -0.432 174.560 174.990 0.003 0.000 1.421 165 C CA -0.830 58.188 59.018 -0.001 0.000 1.642 165 C CB -1.035 26.689 27.740 -0.027 0.000 2.553 165 C HN 0.521 nan 8.230 nan 0.000 0.604 166 P HA -0.005 nan 4.420 nan 0.000 0.221 166 P C -0.134 177.168 177.300 0.003 0.000 1.150 166 P CA 1.329 64.437 63.100 0.013 0.000 0.800 166 P CB 0.090 31.805 31.700 0.026 0.000 0.787 167 K N -1.746 118.652 120.400 -0.004 0.000 2.583 167 K HA 0.186 4.505 4.320 -0.002 0.000 0.260 167 K C -2.650 173.939 176.600 -0.017 0.000 0.931 167 K CA -1.525 54.757 56.287 -0.009 0.000 0.849 167 K CB 1.864 34.363 32.500 -0.003 0.000 1.347 167 K HN -0.390 nan 8.250 nan 0.000 0.425 168 P HA -0.154 nan 4.420 nan 0.000 0.215 168 P C 0.334 177.617 177.300 -0.029 0.000 1.157 168 P CA 1.355 64.434 63.100 -0.036 0.000 0.874 168 P CB 0.256 31.936 31.700 -0.034 0.000 0.790 169 D N -1.484 118.907 120.400 -0.015 0.000 2.354 169 D HA -0.094 4.545 4.640 -0.002 0.000 0.216 169 D C 1.642 177.937 176.300 -0.007 0.000 0.970 169 D CA 0.570 54.566 54.000 -0.008 0.000 0.905 169 D CB -0.620 40.180 40.800 0.000 0.000 0.903 169 D HN 0.131 nan 8.370 nan 0.000 0.508 170 L N -0.074 121.143 121.223 -0.011 0.000 2.201 170 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 170 L C 1.679 178.541 176.870 -0.015 0.000 1.105 170 L CA 0.338 55.173 54.840 -0.008 0.000 0.775 170 L CB -0.116 41.940 42.059 -0.005 0.000 0.913 170 L HN 0.151 nan 8.230 nan 0.000 0.440 171 I N -0.348 120.204 120.570 -0.031 0.000 2.716 171 I HA -0.162 4.007 4.170 -0.002 0.000 0.259 171 I C 2.273 178.369 176.117 -0.035 0.000 1.172 171 I CA 0.692 61.963 61.300 -0.049 0.000 1.478 171 I CB -1.106 36.837 38.000 -0.095 0.000 1.104 171 I HN 0.302 nan 8.210 nan 0.000 0.439 172 K N 1.668 122.056 120.400 -0.020 0.000 2.248 172 K HA -0.285 4.034 4.320 -0.002 0.000 0.216 172 K C 1.465 178.084 176.600 0.032 0.000 0.902 172 K CA 2.578 58.871 56.287 0.010 0.000 0.975 172 K CB -0.848 31.660 32.500 0.014 0.000 1.016 172 K HN 0.412 nan 8.250 nan 0.000 0.508 173 G N 0.719 109.535 108.800 0.027 0.000 3.702 173 G HA2 0.297 4.256 3.960 -0.002 0.000 0.288 173 G HA3 0.297 4.256 3.960 -0.002 0.000 0.288 173 G C -0.244 174.681 174.900 0.042 0.000 1.193 173 G CA -0.505 44.618 45.100 0.039 0.000 0.952 173 G HN 0.136 nan 8.290 nan 0.000 0.544 174 L N 1.064 122.312 121.223 0.043 0.000 2.296 174 L HA 0.456 4.795 4.340 -0.002 0.000 0.286 174 L C 0.346 177.263 176.870 0.079 0.000 1.023 174 L CA -0.877 53.986 54.840 0.038 0.000 0.812 174 L CB 1.765 43.825 42.059 0.002 0.000 1.223 174 L HN 0.096 nan 8.230 nan 0.000 0.421 175 R N 1.809 122.357 120.500 0.081 0.000 2.491 175 R HA 0.433 4.772 4.340 -0.002 0.000 0.283 175 R C 0.074 176.468 176.300 0.156 0.000 1.072 175 R CA -0.185 55.984 56.100 0.114 0.000 1.048 175 R CB 1.168 31.520 30.300 0.085 0.000 0.983 175 R HN 0.729 nan 8.270 nan 0.000 0.450 176 A N 2.801 125.745 122.820 0.208 0.000 2.336 176 A HA 0.481 4.800 4.320 -0.002 0.000 0.291 176 A C -0.369 177.352 177.584 0.228 0.000 1.266 176 A CA -0.332 51.839 52.037 0.224 0.000 0.891 176 A CB 0.697 19.888 19.000 0.318 0.000 1.366 176 A HN 0.962 nan 8.150 nan 0.000 0.507 177 H N -2.064 116.996 119.070 -0.017 0.000 2.981 177 H HA 0.616 5.171 4.556 -0.001 0.000 0.327 177 H C -1.282 174.024 175.328 -0.037 0.000 1.342 177 H CA -0.001 56.047 56.048 0.001 0.000 1.123 177 H CB 0.640 30.429 29.762 0.045 0.000 1.851 177 H HN 0.781 nan 8.280 nan 0.000 0.531 178 T N -0.280 114.397 114.554 0.206 0.000 2.859 178 T HA 0.264 4.613 4.350 -0.002 0.000 0.281 178 T C -0.395 174.592 174.700 0.477 0.000 1.005 178 T CA -0.905 61.380 62.100 0.307 0.000 1.025 178 T CB 1.314 70.360 68.868 0.297 0.000 0.977 178 T HN 0.440 nan 8.240 nan 0.000 0.458 179 D N 1.696 122.423 120.400 0.544 0.000 2.424 179 D HA 0.357 4.996 4.640 -0.002 0.000 0.244 179 D C 1.078 177.562 176.300 0.307 0.000 1.134 179 D CA -0.209 54.072 54.000 0.469 0.000 0.881 179 D CB 1.271 42.333 40.800 0.437 0.000 1.191 179 D HN 0.766 nan 8.370 nan 0.000 0.445 180 A N 2.476 125.417 122.820 0.201 0.000 2.169 180 A HA 0.257 4.576 4.320 -0.002 0.000 0.212 180 A C 1.264 178.954 177.584 0.176 0.000 1.153 180 A CA 0.923 53.069 52.037 0.181 0.000 0.756 180 A CB -0.052 18.946 19.000 -0.003 0.000 0.813 180 A HN 0.543 nan 8.150 nan 0.000 0.471 181 G N -1.332 107.570 108.800 0.171 0.000 2.773 181 G HA2 0.437 4.396 3.960 -0.002 0.000 0.186 181 G HA3 0.437 4.396 3.960 -0.002 0.000 0.186 181 G C 0.944 175.879 174.900 0.057 0.000 1.411 181 G CA 0.295 45.466 45.100 0.118 0.000 1.054 181 G HN 0.377 nan 8.290 nan 0.000 0.579 182 G N -0.868 107.976 108.800 0.074 0.000 2.670 182 G HA2 0.368 4.327 3.960 -0.002 0.000 0.219 182 G HA3 0.368 4.327 3.960 -0.002 0.000 0.219 182 G C 0.029 175.105 174.900 0.293 0.000 1.342 182 G CA 0.281 45.545 45.100 0.274 0.000 0.902 182 G HN 0.602 nan 8.290 nan 0.000 0.553 183 I N 0.124 120.877 120.570 0.305 0.000 2.569 183 I HA 0.537 4.706 4.170 -0.002 0.000 0.290 183 I C -1.706 174.476 176.117 0.109 0.000 1.088 183 I CA -1.038 60.338 61.300 0.126 0.000 1.047 183 I CB 2.176 40.192 38.000 0.027 0.000 1.237 183 I HN 0.057 nan 8.210 nan 0.000 0.421 184 I N 7.688 128.243 120.570 -0.025 0.000 2.433 184 I HA 0.432 4.601 4.170 -0.002 0.000 0.292 184 I C -0.978 175.020 176.117 -0.199 0.000 1.001 184 I CA -0.248 60.990 61.300 -0.103 0.000 1.119 184 I CB 1.805 39.740 38.000 -0.109 0.000 1.289 184 I HN 0.331 nan 8.210 nan 0.000 0.438 185 L N 6.626 127.742 121.223 -0.178 0.000 2.343 185 L HA 0.612 4.951 4.340 -0.002 0.000 0.278 185 L C -1.022 175.774 176.870 -0.123 0.000 0.996 185 L CA -0.625 54.121 54.840 -0.156 0.000 0.831 185 L CB 1.655 43.641 42.059 -0.123 0.000 1.232 185 L HN 0.390 nan 8.230 nan 0.000 0.413 186 L N 4.037 125.218 121.223 -0.069 0.000 2.325 186 L HA 0.624 4.963 4.340 -0.002 0.000 0.281 186 L C -1.351 175.599 176.870 0.132 0.000 1.004 186 L CA -0.188 54.651 54.840 -0.002 0.000 0.823 186 L CB 1.406 43.457 42.059 -0.013 0.000 1.236 186 L HN 0.379 nan 8.230 nan 0.000 0.415 187 F N 4.681 124.630 119.950 -0.002 0.000 2.449 187 F HA 0.653 5.179 4.527 -0.002 0.000 0.342 187 F C -0.405 175.409 175.800 0.022 0.000 1.127 187 F CA -0.218 57.808 58.000 0.043 0.000 0.975 187 F CB 1.295 40.394 39.000 0.164 0.000 1.146 187 F HN 0.670 nan 8.300 nan 0.000 0.444 188 Q N 3.822 123.322 119.800 -0.500 0.000 2.552 188 Q HA 0.302 4.641 4.340 -0.002 0.000 0.289 188 Q C -0.586 175.008 176.000 -0.677 0.000 1.097 188 Q CA -1.021 54.475 55.803 -0.512 0.000 0.812 188 Q CB 2.331 30.949 28.738 -0.200 0.000 1.460 188 Q HN 0.765 nan 8.270 nan 0.000 0.452 189 D N -0.401 119.727 120.400 -0.454 0.000 2.406 189 D HA 0.079 4.718 4.640 -0.002 0.000 0.288 189 D C 0.199 176.362 176.300 -0.228 0.000 1.186 189 D CA -0.082 53.708 54.000 -0.351 0.000 1.098 189 D CB -0.138 40.489 40.800 -0.289 0.000 1.160 189 D HN 0.690 nan 8.370 nan 0.000 0.561 190 D N -0.402 119.890 120.400 -0.180 0.000 3.411 190 D HA -0.293 4.346 4.640 -0.002 0.000 0.215 190 D C 0.800 177.031 176.300 -0.115 0.000 1.696 190 D CA 2.250 56.171 54.000 -0.132 0.000 0.988 190 D CB 0.196 40.928 40.800 -0.114 0.000 0.694 190 D HN 0.403 nan 8.370 nan 0.000 0.781 191 K N -1.562 118.787 120.400 -0.085 0.000 2.274 191 K HA 0.198 4.517 4.320 -0.002 0.000 0.219 191 K C -0.048 176.514 176.600 -0.063 0.000 1.058 191 K CA 0.374 56.622 56.287 -0.065 0.000 0.920 191 K CB 0.155 32.626 32.500 -0.048 0.000 1.124 191 K HN 0.248 nan 8.250 nan 0.000 0.464 192 V N 3.875 123.752 119.914 -0.060 0.000 2.393 192 V HA -0.102 4.017 4.120 -0.002 0.000 0.257 192 V C 1.490 177.550 176.094 -0.057 0.000 1.040 192 V CA 0.475 62.739 62.300 -0.060 0.000 1.097 192 V CB 0.087 31.879 31.823 -0.053 0.000 1.101 192 V HN 0.522 nan 8.190 nan 0.000 0.479 193 S N 3.901 119.564 115.700 -0.062 0.000 2.378 193 S HA -0.226 4.243 4.470 -0.002 0.000 0.229 193 S C 1.892 176.468 174.600 -0.039 0.000 1.052 193 S CA 1.645 59.818 58.200 -0.046 0.000 1.084 193 S CB -0.691 62.481 63.200 -0.045 0.000 0.950 193 S HN 1.929 nan 8.310 nan 0.000 0.440 194 G N 0.248 109.012 108.800 -0.060 0.000 2.199 194 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.254 194 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.254 194 G C -0.043 174.806 174.900 -0.085 0.000 0.982 194 G CA 0.214 45.272 45.100 -0.071 0.000 0.632 194 G HN 0.943 nan 8.290 nan 0.000 0.529 195 L N 1.456 122.641 121.223 -0.064 0.000 2.455 195 L HA 0.621 4.960 4.340 -0.002 0.000 0.272 195 L C 0.231 177.057 176.870 -0.074 0.000 1.174 195 L CA 0.352 55.165 54.840 -0.045 0.000 0.869 195 L CB 0.614 42.670 42.059 -0.005 0.000 1.130 195 L HN 0.401 nan 8.230 nan 0.000 0.474 196 Q N 5.829 125.600 119.800 -0.049 0.000 2.359 196 Q HA 0.647 4.986 4.340 -0.002 0.000 0.274 196 Q C -1.392 174.731 176.000 0.206 0.000 1.074 196 Q CA -0.823 54.998 55.803 0.030 0.000 0.810 196 Q CB 2.636 31.334 28.738 -0.067 0.000 1.342 196 Q HN 0.740 nan 8.270 nan 0.000 0.427 197 L N -0.990 120.386 121.223 0.255 0.000 2.354 197 L HA 0.680 5.019 4.340 -0.002 0.000 0.269 197 L C -1.139 175.865 176.870 0.223 0.000 1.005 197 L CA -1.371 53.583 54.840 0.189 0.000 0.819 197 L CB 1.051 42.986 42.059 -0.206 0.000 1.311 197 L HN 0.388 nan 8.230 nan 0.000 0.423 198 L N 3.133 124.326 121.223 -0.050 0.000 2.319 198 L HA 0.450 4.789 4.340 -0.002 0.000 0.280 198 L C -0.189 176.570 176.870 -0.184 0.000 1.099 198 L CA 0.415 55.020 54.840 -0.392 0.000 0.828 198 L CB 0.731 42.443 42.059 -0.579 0.000 1.150 198 L HN 0.800 nan 8.230 nan 0.000 0.442 199 K N 3.816 124.103 120.400 -0.189 0.000 2.613 199 K HA 0.336 4.655 4.320 -0.002 0.000 0.248 199 K C -0.990 175.493 176.600 -0.194 0.000 0.959 199 K CA -0.393 55.776 56.287 -0.196 0.000 0.855 199 K CB 0.756 33.105 32.500 -0.251 0.000 1.143 199 K HN 0.568 nan 8.250 nan 0.000 0.437 200 D N 4.013 124.305 120.400 -0.179 0.000 2.697 200 D HA -0.182 4.457 4.640 -0.002 0.000 0.238 200 D C 0.709 176.922 176.300 -0.145 0.000 1.152 200 D CA 1.961 55.875 54.000 -0.144 0.000 0.666 200 D CB -1.145 39.575 40.800 -0.134 0.000 1.037 200 D HN 1.113 nan 8.370 nan 0.000 0.423 201 G N -0.497 108.195 108.800 -0.181 0.000 2.212 201 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.266 201 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.266 201 G C 0.257 174.994 174.900 -0.272 0.000 0.978 201 G CA 0.959 45.936 45.100 -0.204 0.000 0.632 201 G HN 0.558 nan 8.290 nan 0.000 0.537 202 Q N -1.742 117.899 119.800 -0.265 0.000 2.451 202 Q HA 0.564 4.903 4.340 -0.002 0.000 0.281 202 Q C -1.022 174.854 176.000 -0.206 0.000 1.099 202 Q CA -1.046 54.616 55.803 -0.236 0.000 0.806 202 Q CB 1.550 30.242 28.738 -0.077 0.000 1.419 202 Q HN 0.317 nan 8.270 nan 0.000 0.427 203 W N 1.922 123.231 121.300 0.015 0.000 2.338 203 W HA 0.479 5.138 4.660 -0.002 0.000 0.307 203 W C -0.342 176.197 176.519 0.033 0.000 1.167 203 W CA -0.308 57.047 57.345 0.017 0.000 1.208 203 W CB 0.723 30.188 29.460 0.009 0.000 1.228 203 W HN 0.269 nan 8.180 nan 0.000 0.499 204 I N 4.015 124.790 120.570 0.342 0.000 2.433 204 I HA 0.172 4.341 4.170 -0.002 0.000 0.292 204 I C -0.445 175.780 176.117 0.180 0.000 1.001 204 I CA -1.047 60.404 61.300 0.252 0.000 1.119 204 I CB 1.524 39.722 38.000 0.331 0.000 1.289 204 I HN 0.207 nan 8.210 nan 0.000 0.438 205 D N 5.092 125.540 120.400 0.080 0.000 2.304 205 D HA 0.171 4.810 4.640 -0.002 0.000 0.250 205 D C -0.084 176.096 176.300 -0.200 0.000 1.107 205 D CA -0.244 53.731 54.000 -0.041 0.000 0.885 205 D CB 2.089 42.860 40.800 -0.049 0.000 1.192 205 D HN 0.045 nan 8.370 nan 0.000 0.436 206 V N 4.665 124.374 119.914 -0.342 0.000 2.509 206 V HA 0.018 4.137 4.120 -0.002 0.000 0.297 206 V C -1.864 173.966 176.094 -0.440 0.000 1.014 206 V CA -0.750 61.150 62.300 -0.668 0.000 1.127 206 V CB 0.042 31.594 31.823 -0.451 0.000 0.925 206 V HN 0.407 nan 8.190 nan 0.000 0.480 207 P HA 0.236 nan 4.420 nan 0.000 0.271 207 P C -2.272 174.936 177.300 -0.153 0.000 1.216 207 P CA -1.034 61.927 63.100 -0.232 0.000 0.771 207 P CB 0.153 31.749 31.700 -0.173 0.000 0.864 211 H N -1.353 117.821 119.070 0.175 0.000 2.776 211 H HA -0.199 4.356 4.556 -0.002 0.000 0.300 211 H C -0.065 175.457 175.328 0.324 0.000 1.161 211 H CA 1.317 57.517 56.048 0.254 0.000 1.147 211 H CB -1.223 28.636 29.762 0.162 0.000 1.366 211 H HN 0.541 nan 8.280 nan 0.000 0.397 212 S N -0.127 115.772 115.700 0.331 0.000 2.669 212 S HA 0.658 5.127 4.470 -0.002 0.000 0.270 212 S C 0.240 175.002 174.600 0.270 0.000 1.225 212 S CA -0.893 57.490 58.200 0.306 0.000 0.991 212 S CB 1.885 65.196 63.200 0.185 0.000 0.987 212 S HN 0.274 nan 8.310 nan 0.000 0.552 213 I N 1.794 122.466 120.570 0.169 0.000 2.498 213 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 213 I C -0.912 175.222 176.117 0.029 0.000 1.032 213 I CA -0.778 60.546 61.300 0.040 0.000 1.073 213 I CB 1.865 39.760 38.000 -0.175 0.000 1.251 213 I HN 0.501 nan 8.210 nan 0.000 0.426 214 V N 6.796 126.717 119.914 0.011 0.000 2.370 214 V HA 0.400 4.519 4.120 -0.002 0.000 0.279 214 V C 0.127 176.128 176.094 -0.155 0.000 1.029 214 V CA -0.610 61.685 62.300 -0.008 0.000 0.870 214 V CB 1.999 33.869 31.823 0.078 0.000 0.984 214 V HN 0.429 nan 8.190 nan 0.000 0.451 215 V N 6.395 126.085 119.914 -0.373 0.000 2.483 215 V HA 0.607 4.726 4.120 -0.002 0.000 0.295 215 V C -0.089 175.547 176.094 -0.763 0.000 1.035 215 V CA -0.630 61.293 62.300 -0.629 0.000 0.896 215 V CB 1.818 33.035 31.823 -1.010 0.000 0.986 215 V HN 1.041 nan 8.190 nan 0.000 0.447 216 N N 4.353 122.650 118.700 -0.672 0.000 2.396 216 N HA 0.521 5.260 4.740 -0.002 0.000 0.275 216 N C -1.671 173.576 175.510 -0.439 0.000 1.218 216 N CA -0.781 51.750 53.050 -0.864 0.000 0.812 216 N CB 2.418 39.811 38.487 -1.824 0.000 1.592 216 N HN 0.475 nan 8.380 nan 0.000 0.480 217 L N 0.708 121.756 121.223 -0.291 0.000 2.325 217 L HA 0.600 4.939 4.340 -0.002 0.000 0.279 217 L C 1.294 178.175 176.870 0.018 0.000 1.054 217 L CA -0.903 53.896 54.840 -0.067 0.000 0.804 217 L CB 1.293 43.359 42.059 0.013 0.000 1.200 217 L HN 0.719 nan 8.230 nan 0.000 0.436 218 G N 0.154 109.010 108.800 0.093 0.000 2.535 218 G HA2 0.160 4.119 3.960 -0.002 0.000 0.303 218 G HA3 0.160 4.119 3.960 -0.002 0.000 0.303 218 G C 0.159 175.139 174.900 0.133 0.000 1.237 218 G CA -0.340 44.846 45.100 0.143 0.000 0.986 218 G HN 0.680 nan 8.290 nan 0.000 0.494 219 D N -0.363 120.123 120.400 0.144 0.000 2.149 219 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 219 D C 2.596 178.918 176.300 0.036 0.000 1.001 219 D CA 1.269 55.335 54.000 0.110 0.000 0.849 219 D CB 0.111 40.969 40.800 0.097 0.000 0.939 219 D HN 0.300 nan 8.370 nan 0.000 0.449 220 Q N 0.052 119.852 119.800 -0.000 0.000 2.061 220 Q HA -0.080 4.259 4.340 -0.002 0.000 0.204 220 Q C 2.685 178.703 176.000 0.030 0.000 0.984 220 Q CA 0.686 56.471 55.803 -0.030 0.000 0.846 220 Q CB -0.662 27.960 28.738 -0.193 0.000 0.902 220 Q HN 0.405 nan 8.270 nan 0.000 0.421 221 L N 0.709 121.995 121.223 0.105 0.000 2.131 221 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 221 L C 2.522 179.406 176.870 0.024 0.000 1.092 221 L CA 1.220 56.129 54.840 0.115 0.000 0.759 221 L CB -0.413 41.747 42.059 0.168 0.000 0.903 221 L HN 0.335 nan 8.230 nan 0.000 0.435 222 E N 0.163 120.366 120.200 0.006 0.000 2.110 222 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 222 E C 2.148 178.511 176.600 -0.394 0.000 0.988 222 E CA 1.419 57.746 56.400 -0.122 0.000 0.804 222 E CB 0.158 29.833 29.700 -0.043 0.000 0.745 222 E HN 0.263 nan 8.360 nan 0.000 0.458 223 V N 1.075 120.832 119.914 -0.263 0.000 2.283 223 V HA -0.235 3.884 4.120 -0.002 0.000 0.243 223 V C 2.390 178.352 176.094 -0.221 0.000 1.039 223 V CA 1.732 63.874 62.300 -0.264 0.000 1.016 223 V CB -0.392 31.468 31.823 0.062 0.000 0.650 223 V HN 0.343 nan 8.190 nan 0.000 0.449 224 I N 1.248 121.726 120.570 -0.153 0.000 2.423 224 I HA -0.211 3.959 4.170 -0.002 0.000 0.254 224 I C 2.121 178.117 176.117 -0.202 0.000 1.151 224 I CA 1.952 63.157 61.300 -0.158 0.000 1.421 224 I CB -0.536 37.412 38.000 -0.087 0.000 1.079 224 I HN 0.509 nan 8.210 nan 0.000 0.431 225 T N -3.074 111.331 114.554 -0.248 0.000 3.122 225 T HA 0.148 4.497 4.350 -0.002 0.000 0.250 225 T C 0.803 175.339 174.700 -0.273 0.000 1.067 225 T CA -0.140 61.773 62.100 -0.312 0.000 0.966 225 T CB -0.407 68.205 68.868 -0.427 0.000 1.002 225 T HN 0.301 nan 8.240 nan 0.000 0.542 226 N N 1.153 119.683 118.700 -0.284 0.000 2.716 226 N HA -0.186 4.553 4.740 -0.002 0.000 0.250 226 N C 1.096 176.512 175.510 -0.157 0.000 1.033 226 N CA 1.282 54.230 53.050 -0.170 0.000 0.727 226 N CB -1.441 37.064 38.487 0.031 0.000 0.950 226 N HN 0.983 nan 8.380 nan 0.000 0.541 227 G N -1.119 107.403 108.800 -0.464 0.000 2.176 227 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.253 227 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.253 227 G C 0.831 175.723 174.900 -0.012 0.000 0.979 227 G CA 1.011 46.029 45.100 -0.135 0.000 0.641 227 G HN 0.674 nan 8.290 nan 0.000 0.530 228 K N -0.566 119.780 120.400 -0.090 0.000 2.103 228 K HA 0.094 4.413 4.320 -0.002 0.000 0.204 228 K C 0.333 177.030 176.600 0.162 0.000 1.052 228 K CA 0.963 57.222 56.287 -0.048 0.000 0.945 228 K CB -0.083 32.271 32.500 -0.243 0.000 0.722 228 K HN 0.328 nan 8.250 nan 0.000 0.443 229 Y N 1.933 122.213 120.300 -0.032 0.000 2.491 229 Y HA 0.349 4.898 4.550 -0.002 0.000 0.334 229 Y C -0.627 175.277 175.900 0.007 0.000 0.969 229 Y CA -1.528 56.571 58.100 -0.003 0.000 1.241 229 Y CB 0.722 39.179 38.460 -0.005 0.000 1.105 229 Y HN -0.176 nan 8.280 nan 0.000 0.503 230 K N 1.788 122.302 120.400 0.189 0.000 2.276 230 K HA 0.293 4.612 4.320 -0.002 0.000 0.283 230 K C 0.432 177.127 176.600 0.158 0.000 1.044 230 K CA -0.367 56.011 56.287 0.150 0.000 0.944 230 K CB 0.850 33.432 32.500 0.137 0.000 1.012 230 K HN 0.652 nan 8.250 nan 0.000 0.472 231 S N 1.686 117.484 115.700 0.163 0.000 2.549 231 S HA 0.255 4.724 4.470 -0.002 0.000 0.279 231 S C 0.204 174.943 174.600 0.232 0.000 1.321 231 S CA -0.811 57.501 58.200 0.186 0.000 1.054 231 S CB 0.768 64.083 63.200 0.192 0.000 0.899 231 S HN 0.278 nan 8.310 nan 0.000 0.497 235 R N 0.151 120.724 120.500 0.123 0.000 2.733 235 R HA 0.707 5.046 4.340 -0.002 0.000 0.272 235 R C -1.915 174.395 176.300 0.017 0.000 1.029 235 R CA -1.004 55.103 56.100 0.012 0.000 0.888 235 R CB 2.174 32.381 30.300 -0.154 0.000 1.251 235 R HN 0.450 nan 8.270 nan 0.000 0.464 236 V N 2.247 122.165 119.914 0.006 0.000 2.569 236 V HA 0.630 4.749 4.120 -0.002 0.000 0.301 236 V C -1.553 174.471 176.094 -0.117 0.000 1.044 236 V CA -0.617 61.657 62.300 -0.043 0.000 0.874 236 V CB 1.570 33.402 31.823 0.015 0.000 1.002 236 V HN 0.722 nan 8.190 nan 0.000 0.424 237 I N 5.970 126.456 120.570 -0.139 0.000 2.569 237 I HA 0.814 4.984 4.170 -0.002 0.000 0.296 237 I C 0.407 176.454 176.117 -0.115 0.000 1.028 237 I CA -0.440 60.774 61.300 -0.143 0.000 1.082 237 I CB 2.121 40.033 38.000 -0.147 0.000 1.264 237 I HN 0.761 nan 8.210 nan 0.000 0.429 238 A N 5.311 128.070 122.820 -0.101 0.000 2.301 238 A HA 0.644 4.963 4.320 -0.002 0.000 0.298 238 A C -0.549 177.035 177.584 0.000 0.000 1.185 238 A CA -0.554 51.478 52.037 -0.009 0.000 0.830 238 A CB 0.462 19.506 19.000 0.074 0.000 1.112 238 A HN 0.588 nan 8.150 nan 0.000 0.508 239 Q N 1.490 121.296 119.800 0.010 0.000 2.241 239 Q HA 0.173 4.512 4.340 -0.002 0.000 0.254 239 Q C 0.867 176.856 176.000 -0.018 0.000 0.917 239 Q CA -0.456 55.337 55.803 -0.017 0.000 0.919 239 Q CB 1.931 30.651 28.738 -0.030 0.000 1.237 239 Q HN 0.937 nan 8.270 nan 0.000 0.434 240 K N 2.355 122.739 120.400 -0.027 0.000 2.089 240 K HA -0.281 4.038 4.320 -0.002 0.000 0.210 240 K C 1.187 177.762 176.600 -0.043 0.000 1.048 240 K CA 1.983 58.248 56.287 -0.037 0.000 0.926 240 K CB 0.130 32.611 32.500 -0.033 0.000 0.714 240 K HN 0.633 nan 8.250 nan 0.000 0.448 241 D N -0.318 120.058 120.400 -0.039 0.000 2.127 241 D HA -0.128 4.511 4.640 -0.002 0.000 0.190 241 D C 0.867 177.137 176.300 -0.051 0.000 1.000 241 D CA 2.086 56.060 54.000 -0.042 0.000 0.839 241 D CB -0.063 40.714 40.800 -0.039 0.000 0.955 241 D HN 0.471 nan 8.370 nan 0.000 0.446 242 G N -2.481 106.288 108.800 -0.051 0.000 2.323 242 G HA2 0.535 4.494 3.960 -0.002 0.000 0.291 242 G HA3 0.535 4.494 3.960 -0.002 0.000 0.291 242 G C -1.334 173.529 174.900 -0.061 0.000 1.278 242 G CA 0.289 45.349 45.100 -0.067 0.000 0.860 242 G HN 0.964 nan 8.290 nan 0.000 0.504 243 A N -0.511 122.253 122.820 -0.095 0.000 2.102 243 A HA 0.327 4.646 4.320 -0.002 0.000 0.249 243 A C 0.350 177.880 177.584 -0.090 0.000 1.348 243 A CA 1.574 53.555 52.037 -0.094 0.000 0.694 243 A CB -1.596 17.381 19.000 -0.038 0.000 1.175 243 A HN 2.100 nan 8.150 nan 0.000 0.287 247 L N 2.659 123.866 121.223 -0.025 0.000 2.277 247 L HA 0.759 5.098 4.340 -0.002 0.000 0.284 247 L C 0.200 177.090 176.870 0.033 0.000 1.028 247 L CA -0.100 54.776 54.840 0.060 0.000 0.835 247 L CB 1.150 43.378 42.059 0.281 0.000 1.215 247 L HN 0.828 nan 8.230 nan 0.000 0.425 248 A N 2.519 125.290 122.820 -0.081 0.000 2.273 248 A HA 0.740 5.059 4.320 -0.002 0.000 0.320 248 A C -0.147 177.155 177.584 -0.470 0.000 1.358 248 A CA -0.369 51.502 52.037 -0.277 0.000 0.910 248 A CB 0.399 19.225 19.000 -0.290 0.000 1.159 248 A HN 0.542 nan 8.150 nan 0.000 0.526 249 S N 1.682 117.146 115.700 -0.394 0.000 2.462 249 S HA 0.669 5.138 4.470 -0.002 0.000 0.294 249 S C -0.874 173.585 174.600 -0.233 0.000 1.144 249 S CA -0.122 57.938 58.200 -0.232 0.000 1.088 249 S CB 0.322 63.491 63.200 -0.051 0.000 1.009 249 S HN 0.469 nan 8.310 nan 0.000 0.484 250 F N 2.328 122.439 119.950 0.268 0.000 2.426 250 F HA 0.324 4.850 4.527 -0.002 0.000 0.348 250 F C -0.280 175.846 175.800 0.543 0.000 1.124 250 F CA -0.876 57.321 58.000 0.329 0.000 1.008 250 F CB 0.772 39.904 39.000 0.220 0.000 1.139 250 F HN 0.581 nan 8.300 nan 0.000 0.452 251 Y N 4.611 125.194 120.300 0.472 0.000 2.700 251 Y HA 0.421 4.970 4.550 -0.001 0.000 0.333 251 Y C -0.573 175.505 175.900 0.297 0.000 1.036 251 Y CA -0.598 57.689 58.100 0.312 0.000 1.287 251 Y CB -0.187 38.266 38.460 -0.011 0.000 1.132 251 Y HN 0.511 nan 8.280 nan 0.000 0.510 252 N N 6.306 125.022 118.700 0.025 0.000 2.443 252 N HA 0.436 5.175 4.740 -0.002 0.000 0.293 252 N C -2.859 172.264 175.510 -0.646 0.000 1.159 252 N CA -2.280 50.610 53.050 -0.267 0.000 0.904 252 N CB 1.318 39.691 38.487 -0.189 0.000 1.214 252 N HN 0.291 nan 8.380 nan 0.000 0.513 253 P HA 0.055 nan 4.420 nan 0.000 0.267 253 P C 0.197 177.180 177.300 -0.528 0.000 1.200 253 P CA -0.031 62.410 63.100 -1.098 0.000 0.772 253 P CB 0.311 31.183 31.700 -1.380 0.000 0.855 254 G N 1.327 109.970 108.800 -0.262 0.000 2.554 254 G HA2 0.044 4.003 3.960 -0.002 0.000 0.238 254 G HA3 0.044 4.003 3.960 -0.002 0.000 0.238 254 G C 1.084 176.024 174.900 0.067 0.000 1.259 254 G CA -0.245 44.792 45.100 -0.106 0.000 0.843 254 G HN 0.416 nan 8.290 nan 0.000 0.582 255 S N 1.022 116.784 115.700 0.105 0.000 2.369 255 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 255 S C 1.955 176.635 174.600 0.134 0.000 1.043 255 S CA 1.811 60.099 58.200 0.148 0.000 1.074 255 S CB -0.241 62.989 63.200 0.050 0.000 0.962 255 S HN 0.870 nan 8.310 nan 0.000 0.433 256 D N 1.884 122.331 120.400 0.078 0.000 2.363 256 D HA 0.219 4.858 4.640 -0.002 0.000 0.226 256 D C 0.462 176.811 176.300 0.083 0.000 1.020 256 D CA 0.258 54.302 54.000 0.072 0.000 0.892 256 D CB -0.472 40.358 40.800 0.049 0.000 0.900 256 D HN 0.351 nan 8.370 nan 0.000 0.531 257 A N 0.385 123.256 122.820 0.085 0.000 2.462 257 A HA 0.383 4.702 4.320 -0.002 0.000 0.243 257 A C 0.087 177.712 177.584 0.067 0.000 1.076 257 A CA -0.500 51.570 52.037 0.056 0.000 0.773 257 A CB 0.774 19.761 19.000 -0.021 0.000 1.010 257 A HN 0.091 nan 8.150 nan 0.000 0.493 258 V N 4.637 124.589 119.914 0.064 0.000 2.364 258 V HA 0.247 4.366 4.120 -0.002 0.000 0.272 258 V C -0.164 175.962 176.094 0.054 0.000 1.036 258 V CA -0.368 61.975 62.300 0.071 0.000 0.880 258 V CB 0.614 32.505 31.823 0.112 0.000 0.991 258 V HN 0.627 nan 8.190 nan 0.000 0.460 259 I N 6.588 127.035 120.570 -0.204 0.000 2.460 259 I HA 0.668 4.837 4.170 -0.002 0.000 0.298 259 I C -0.422 175.520 176.117 -0.292 0.000 0.989 259 I CA -0.646 60.426 61.300 -0.380 0.000 1.173 259 I CB 1.388 38.991 38.000 -0.661 0.000 1.338 259 I HN 0.839 nan 8.210 nan 0.000 0.456 260 Y N 3.850 124.025 120.300 -0.209 0.000 2.643 260 Y HA 0.442 4.991 4.550 -0.002 0.000 0.347 260 Y C -3.218 172.685 175.900 0.004 0.000 1.208 260 Y CA -2.200 55.850 58.100 -0.083 0.000 1.245 260 Y CB 0.508 38.941 38.460 -0.044 0.000 1.369 260 Y HN 0.317 nan 8.280 nan 0.000 0.487 261 P HA 0.234 nan 4.420 nan 0.000 0.266 261 P C 0.033 177.373 177.300 0.068 0.000 1.215 261 P CA 0.710 63.831 63.100 0.035 0.000 0.763 261 P CB 0.683 32.453 31.700 0.118 0.000 0.806 262 A N 6.731 129.509 122.820 -0.070 0.000 2.583 262 A HA 0.014 4.333 4.320 -0.002 0.000 0.249 262 A C -0.957 176.663 177.584 0.059 0.000 1.035 262 A CA -0.372 51.657 52.037 -0.014 0.000 0.777 262 A CB -1.046 17.795 19.000 -0.266 0.000 0.942 262 A HN 0.426 nan 8.150 nan 0.000 0.516 263 P HA -0.196 nan 4.420 nan 0.000 0.216 263 P C 1.588 178.913 177.300 0.041 0.000 1.150 263 P CA 2.121 65.288 63.100 0.113 0.000 0.843 263 P CB 0.128 31.908 31.700 0.132 0.000 0.787 264 A N -0.905 121.917 122.820 0.003 0.000 1.969 264 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 264 A C 1.727 179.276 177.584 -0.059 0.000 1.169 264 A CA 1.238 53.254 52.037 -0.035 0.000 0.635 264 A CB -1.390 17.571 19.000 -0.065 0.000 0.810 264 A HN 0.088 nan 8.150 nan 0.000 0.445 265 L N -0.052 121.119 121.223 -0.085 0.000 2.645 265 L HA 0.150 4.490 4.340 -0.002 0.000 0.235 265 L C 0.297 177.137 176.870 -0.050 0.000 1.150 265 L CA 0.371 55.148 54.840 -0.103 0.000 0.911 265 L CB -0.678 41.278 42.059 -0.173 0.000 1.077 265 L HN 0.171 nan 8.230 nan 0.000 0.438 276 V N 1.607 121.549 119.914 0.048 0.000 2.530 276 V HA 0.236 4.356 4.120 -0.002 0.000 0.282 276 V C -0.205 175.960 176.094 0.118 0.000 1.048 276 V CA -0.175 62.194 62.300 0.115 0.000 0.997 276 V CB -0.087 31.797 31.823 0.102 0.000 0.987 276 V HN 0.536 nan 8.190 nan 0.000 0.477 277 Y N 6.152 126.511 120.300 0.098 0.000 2.330 277 Y HA 0.285 4.835 4.550 -0.002 0.000 0.341 277 Y C -1.294 174.706 175.900 0.166 0.000 1.278 277 Y CA -1.432 56.748 58.100 0.133 0.000 1.453 277 Y CB 0.282 38.821 38.460 0.132 0.000 1.342 277 Y HN 0.465 nan 8.280 nan 0.000 0.590 278 P HA 0.118 nan 4.420 nan 0.000 0.274 278 P C -1.303 176.211 177.300 0.356 0.000 1.256 278 P CA -0.573 62.729 63.100 0.338 0.000 0.795 278 P CB 1.004 32.939 31.700 0.392 0.000 1.038 279 K N 0.927 121.501 120.400 0.289 0.000 2.203 279 K HA 0.633 4.952 4.320 -0.002 0.000 0.251 279 K C -1.078 175.678 176.600 0.260 0.000 0.944 279 K CA -0.621 55.776 56.287 0.184 0.000 0.829 279 K CB 0.816 33.388 32.500 0.120 0.000 1.125 279 K HN 0.604 nan 8.250 nan 0.000 0.430 280 F N -1.143 118.911 119.950 0.173 0.000 2.890 280 F HA 0.281 4.807 4.527 -0.002 0.000 0.326 280 F C -2.036 173.854 175.800 0.150 0.000 1.143 280 F CA -1.435 56.652 58.000 0.145 0.000 0.906 280 F CB 0.410 39.508 39.000 0.164 0.000 1.303 280 F HN 0.082 nan 8.300 nan 0.000 0.447 281 V N 3.073 123.244 119.914 0.429 0.000 2.509 281 V HA 0.131 4.250 4.120 -0.002 0.000 0.284 281 V C 0.839 177.232 176.094 0.499 0.000 1.047 281 V CA -0.128 62.350 62.300 0.297 0.000 0.952 281 V CB 1.150 33.079 31.823 0.177 0.000 0.988 281 V HN 0.863 nan 8.190 nan 0.000 0.469 282 F N 3.216 123.304 119.950 0.230 0.000 2.120 282 F HA -0.205 4.321 4.527 -0.001 0.000 0.300 282 F C 1.932 177.861 175.800 0.215 0.000 1.095 282 F CA 2.373 60.532 58.000 0.266 0.000 1.249 282 F CB -0.165 38.849 39.000 0.023 0.000 0.995 282 F HN 0.720 nan 8.300 nan 0.000 0.480 283 D N 0.125 120.496 120.400 -0.047 0.000 2.178 283 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 283 D C 1.642 177.864 176.300 -0.129 0.000 0.980 283 D CA 1.442 55.337 54.000 -0.175 0.000 0.842 283 D CB -0.348 40.417 40.800 -0.058 0.000 0.948 283 D HN 0.323 nan 8.370 nan 0.000 0.472 284 D N -1.118 119.273 120.400 -0.016 0.000 2.312 284 D HA -0.106 4.533 4.640 -0.002 0.000 0.211 284 D C 0.624 176.858 176.300 -0.111 0.000 0.964 284 D CA 0.307 54.280 54.000 -0.044 0.000 0.877 284 D CB -0.143 40.668 40.800 0.019 0.000 0.924 284 D HN 0.364 nan 8.370 nan 0.000 0.515 288 L N 1.378 122.513 121.223 -0.147 0.000 2.083 288 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 288 L C 1.995 178.814 176.870 -0.085 0.000 1.083 288 L CA 1.846 56.604 54.840 -0.137 0.000 0.752 288 L CB -0.398 41.524 42.059 -0.229 0.000 0.899 288 L HN 0.297 nan 8.230 nan 0.000 0.433 289 Y N -0.277 119.886 120.300 -0.229 0.000 2.176 289 Y HA 0.012 4.561 4.550 -0.002 0.000 0.291 289 Y C 2.276 178.108 175.900 -0.114 0.000 1.122 289 Y CA 1.392 59.383 58.100 -0.182 0.000 1.128 289 Y CB -0.337 38.012 38.460 -0.185 0.000 1.005 289 Y HN 0.147 nan 8.280 nan 0.000 0.509 290 A N 0.101 122.964 122.820 0.071 0.000 2.239 290 A HA 0.200 4.519 4.320 -0.002 0.000 0.209 290 A C 1.698 179.246 177.584 -0.060 0.000 1.171 290 A CA 0.894 52.930 52.037 -0.002 0.000 0.768 290 A CB -1.746 17.261 19.000 0.012 0.000 0.790 290 A HN 0.956 nan 8.150 nan 0.000 0.478 291 G N -0.662 108.097 108.800 -0.067 0.000 2.295 291 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.287 291 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.287 291 G C 0.247 175.132 174.900 -0.025 0.000 1.055 291 G CA 0.502 45.584 45.100 -0.030 0.000 0.922 291 G HN 0.779 nan 8.290 nan 0.000 0.503 292 L N -1.461 119.729 121.223 -0.055 0.000 3.017 292 L HA 0.395 4.734 4.340 -0.002 0.000 0.255 292 L C 1.269 178.054 176.870 -0.142 0.000 1.247 292 L CA -0.379 54.415 54.840 -0.077 0.000 1.038 292 L CB 0.286 42.300 42.059 -0.075 0.000 1.380 292 L HN -0.046 nan 8.230 nan 0.000 0.548 293 K N 0.094 120.366 120.400 -0.213 0.000 2.438 293 K HA 0.342 4.661 4.320 -0.002 0.000 0.205 293 K C 0.013 176.136 176.600 -0.795 0.000 1.033 293 K CA 0.180 56.172 56.287 -0.492 0.000 1.089 293 K CB 0.553 32.677 32.500 -0.627 0.000 0.857 293 K HN 0.188 nan 8.250 nan 0.000 0.522 294 F N 0.495 120.398 119.950 -0.079 0.000 2.875 294 F HA 0.061 4.587 4.527 -0.002 0.000 0.334 294 F C 1.193 176.938 175.800 -0.093 0.000 1.228 294 F CA -0.309 57.638 58.000 -0.088 0.000 1.094 294 F CB 0.794 39.742 39.000 -0.086 0.000 1.239 294 F HN -0.065 nan 8.300 nan 0.000 0.509 295 Q N 0.253 120.057 119.800 0.008 0.000 2.360 295 Q HA 0.469 4.808 4.340 -0.002 0.000 0.202 295 Q C 0.532 176.511 176.000 -0.035 0.000 0.915 295 Q CA 0.175 55.971 55.803 -0.012 0.000 0.943 295 Q CB 0.645 29.366 28.738 -0.029 0.000 1.064 295 Q HN 0.208 nan 8.270 nan 0.000 0.511 296 A N 0.939 123.731 122.820 -0.047 0.000 2.311 296 A HA 0.372 4.691 4.320 -0.002 0.000 0.334 296 A C 0.350 177.871 177.584 -0.104 0.000 1.139 296 A CA -0.706 51.289 52.037 -0.071 0.000 0.830 296 A CB 1.410 20.367 19.000 -0.073 0.000 1.234 296 A HN 0.170 nan 8.150 nan 0.000 0.483 297 K N -0.120 120.169 120.400 -0.186 0.000 2.103 297 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 297 K C 1.319 177.586 176.600 -0.556 0.000 1.052 297 K CA 1.521 57.551 56.287 -0.427 0.000 0.945 297 K CB 0.041 32.332 32.500 -0.347 0.000 0.722 297 K HN 0.700 nan 8.250 nan 0.000 0.443 298 E N 0.339 120.405 120.200 -0.224 0.000 2.046 298 E HA -0.045 4.304 4.350 -0.002 0.000 0.190 298 E C -0.839 175.776 176.600 0.024 0.000 0.982 298 E CA 0.808 57.177 56.400 -0.053 0.000 0.800 298 E CB -1.083 28.632 29.700 0.026 0.000 0.756 298 E HN 0.244 nan 8.360 nan 0.000 0.449 299 P HA -0.180 nan 4.420 nan 0.000 0.216 299 P C 1.334 178.828 177.300 0.323 0.000 1.167 299 P CA 1.667 64.859 63.100 0.154 0.000 0.914 299 P CB -0.136 31.573 31.700 0.015 0.000 0.793 300 R N -1.852 118.761 120.500 0.189 0.000 2.105 300 R HA -0.112 4.227 4.340 -0.002 0.000 0.239 300 R C 2.435 178.755 176.300 0.034 0.000 1.135 300 R CA 1.380 57.491 56.100 0.019 0.000 0.967 300 R CB -0.735 29.477 30.300 -0.147 0.000 0.861 300 R HN 0.290 nan 8.270 nan 0.000 0.442 301 F N 0.334 120.317 119.950 0.054 0.000 2.234 301 F HA -0.087 4.439 4.527 -0.002 0.000 0.296 301 F C 2.575 178.390 175.800 0.026 0.000 1.089 301 F CA 0.121 58.135 58.000 0.022 0.000 1.343 301 F CB 0.103 39.116 39.000 0.023 0.000 1.040 301 F HN -0.021 nan 8.300 nan 0.000 0.498 302 E N 1.102 121.448 120.200 0.244 0.000 2.077 302 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 302 E C 1.329 178.002 176.600 0.122 0.000 0.989 302 E CA 0.693 57.192 56.400 0.166 0.000 0.800 302 E CB -0.455 29.338 29.700 0.155 0.000 0.746 302 E HN 0.260 nan 8.360 nan 0.000 0.452 306 A N 0.000 122.834 122.820 0.023 0.000 2.254 306 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 306 A CA 0.000 52.046 52.037 0.015 0.000 0.836 306 A CB 0.000 19.014 19.000 0.024 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486