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 1emj_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.336 176.300 0.060 0.000 1.140 82 M CA 0.000 55.331 55.300 0.052 0.000 0.988 82 M CB 0.000 32.636 32.600 0.059 0.000 1.302 83 E N 0.340 120.597 120.200 0.095 0.000 2.269 83 E HA 0.543 4.873 4.350 -0.033 0.000 0.243 83 E C -0.529 176.257 176.600 0.309 0.000 1.114 83 E CA -0.420 56.055 56.400 0.126 0.000 0.896 83 E CB 0.744 30.417 29.700 -0.044 0.000 1.811 83 E HN 0.539 nan 8.360 nan 0.000 0.472 84 F N -0.127 119.874 119.950 0.085 0.000 2.134 84 F HA 0.063 4.570 4.527 -0.034 0.000 0.299 84 F C 0.878 176.623 175.800 -0.092 0.000 1.097 84 F CA 0.409 58.439 58.000 0.049 0.000 1.264 84 F CB 0.053 39.136 39.000 0.139 0.000 1.001 84 F HN 0.107 nan 8.300 nan 0.000 0.479 85 F N 0.620 120.614 119.950 0.074 0.000 2.394 85 F HA 0.402 4.908 4.527 -0.035 0.000 0.340 85 F C 0.960 176.750 175.800 -0.016 0.000 1.105 85 F CA -0.804 57.157 58.000 -0.064 0.000 1.124 85 F CB 0.887 39.848 39.000 -0.065 0.000 1.145 85 F HN -0.247 nan 8.300 nan 0.000 0.505 86 G N 2.675 111.545 108.800 0.116 0.000 2.483 86 G HA2 0.046 3.986 3.960 -0.033 0.000 0.248 86 G HA3 0.046 3.986 3.960 -0.033 0.000 0.248 86 G C 0.819 175.881 174.900 0.271 0.000 1.248 86 G CA -0.363 44.837 45.100 0.167 0.000 0.838 86 G HN 0.688 nan 8.290 nan 0.000 0.566 87 E N 0.901 121.214 120.200 0.187 0.000 2.055 87 E HA -0.275 4.055 4.350 -0.033 0.000 0.209 87 E C 2.888 179.540 176.600 0.087 0.000 1.036 87 E CA 2.147 58.618 56.400 0.117 0.000 0.849 87 E CB -0.451 29.296 29.700 0.078 0.000 0.767 87 E HN 0.597 nan 8.360 nan 0.000 0.461 88 S N -0.662 115.102 115.700 0.106 0.000 2.399 88 S HA -0.165 4.285 4.470 -0.033 0.000 0.231 88 S C 1.935 176.479 174.600 -0.094 0.000 1.022 88 S CA 1.162 59.341 58.200 -0.035 0.000 0.983 88 S CB -0.830 62.329 63.200 -0.068 0.000 0.803 88 S HN 0.304 nan 8.310 nan 0.000 0.480 89 W N 2.136 123.416 121.300 -0.034 0.000 2.418 89 W HA 0.278 4.916 4.660 -0.037 0.000 0.292 89 W C 2.651 179.143 176.519 -0.044 0.000 1.213 89 W CA 0.465 57.801 57.345 -0.016 0.000 1.283 89 W CB -0.255 29.254 29.460 0.082 0.000 1.119 89 W HN 0.222 nan 8.180 nan 0.000 0.542 90 K N 1.465 121.978 120.400 0.189 0.000 2.097 90 K HA -0.213 4.087 4.320 -0.033 0.000 0.206 90 K C 2.005 178.462 176.600 -0.238 0.000 1.049 90 K CA 1.375 57.614 56.287 -0.080 0.000 0.933 90 K CB -0.336 32.153 32.500 -0.018 0.000 0.717 90 K HN 0.102 nan 8.250 nan 0.000 0.442 91 K N -0.305 119.941 120.400 -0.258 0.000 2.097 91 K HA -0.157 4.143 4.320 -0.033 0.000 0.206 91 K C 1.540 177.815 176.600 -0.542 0.000 1.049 91 K CA 1.309 57.346 56.287 -0.417 0.000 0.933 91 K CB 0.007 32.193 32.500 -0.524 0.000 0.717 91 K HN 0.330 nan 8.250 nan 0.000 0.442 92 H N -0.778 118.092 119.070 -0.334 0.000 2.575 92 H HA 0.115 4.651 4.556 -0.033 0.000 0.267 92 H C 1.256 176.340 175.328 -0.407 0.000 0.966 92 H CA 0.419 56.184 56.048 -0.471 0.000 1.165 92 H CB 0.583 29.684 29.762 -1.102 0.000 1.433 92 H HN 0.154 nan 8.280 nan 0.000 0.544 93 L N -0.637 120.426 121.223 -0.268 0.000 2.766 93 L HA 0.154 4.474 4.340 -0.033 0.000 0.242 93 L C 1.992 178.453 176.870 -0.681 0.000 1.136 93 L CA 0.036 54.722 54.840 -0.256 0.000 0.933 93 L CB 0.415 42.493 42.059 0.032 0.000 1.241 93 L HN -0.041 nan 8.230 nan 0.000 0.522 94 S N 0.804 116.026 115.700 -0.797 0.000 2.402 94 S HA -0.161 4.289 4.470 -0.033 0.000 0.233 94 S C 2.041 176.201 174.600 -0.734 0.000 1.030 94 S CA 1.576 59.129 58.200 -1.079 0.000 1.003 94 S CB -0.253 62.626 63.200 -0.535 0.000 0.813 94 S HN 0.636 nan 8.310 nan 0.000 0.477 95 G N 0.957 109.526 108.800 -0.385 0.000 2.498 95 G HA2 -0.146 3.794 3.960 -0.033 0.000 0.219 95 G HA3 -0.146 3.794 3.960 -0.033 0.000 0.219 95 G C 1.256 176.081 174.900 -0.126 0.000 1.119 95 G CA 0.438 45.431 45.100 -0.178 0.000 0.766 95 G HN 0.416 nan 8.290 nan 0.000 0.552 96 E N 0.349 120.415 120.200 -0.223 0.000 2.230 96 E HA 0.046 4.376 4.350 -0.033 0.000 0.192 96 E C 2.085 178.597 176.600 -0.146 0.000 0.987 96 E CA 0.033 56.400 56.400 -0.055 0.000 0.841 96 E CB -0.351 29.425 29.700 0.127 0.000 0.783 96 E HN 0.664 nan 8.360 nan 0.000 0.481 97 F N 0.735 120.477 119.950 -0.348 0.000 2.171 97 F HA -0.085 4.421 4.527 -0.034 0.000 0.300 97 F C 2.233 178.005 175.800 -0.045 0.000 1.090 97 F CA 0.668 58.507 58.000 -0.268 0.000 1.293 97 F CB -0.107 38.750 39.000 -0.238 0.000 1.013 97 F HN 0.118 nan 8.300 nan 0.000 0.486 98 G N 0.288 109.170 108.800 0.137 0.000 3.042 98 G HA2 0.028 3.969 3.960 -0.033 0.000 0.212 98 G HA3 0.028 3.969 3.960 -0.033 0.000 0.212 98 G C 0.317 175.270 174.900 0.087 0.000 1.166 98 G CA -0.291 44.867 45.100 0.096 0.000 0.767 98 G HN 0.120 nan 8.290 nan 0.000 0.546 99 K N 0.674 121.134 120.400 0.100 0.000 2.249 99 K HA 0.218 4.518 4.320 -0.033 0.000 0.280 99 K C -1.668 174.984 176.600 0.087 0.000 1.033 99 K CA -1.741 54.626 56.287 0.134 0.000 0.946 99 K CB 1.819 34.480 32.500 0.270 0.000 1.005 99 K HN -0.181 nan 8.250 nan 0.000 0.469 100 P HA -0.240 nan 4.420 nan 0.000 0.216 100 P C 0.980 178.322 177.300 0.070 0.000 1.154 100 P CA 1.410 64.562 63.100 0.086 0.000 0.865 100 P CB -0.039 31.725 31.700 0.106 0.000 0.789 101 Y N -2.278 118.085 120.300 0.104 0.000 2.200 101 Y HA -0.132 4.401 4.550 -0.028 0.000 0.290 101 Y C 2.080 178.033 175.900 0.088 0.000 1.137 101 Y CA 0.898 59.050 58.100 0.087 0.000 1.163 101 Y CB -1.541 36.989 38.460 0.117 0.000 0.988 101 Y HN -0.127 nan 8.280 nan 0.000 0.518 102 F N 0.753 120.025 119.950 -1.131 0.000 2.163 102 F HA -0.032 4.474 4.527 -0.036 0.000 0.297 102 F C 2.058 177.620 175.800 -0.397 0.000 1.094 102 F CA 1.247 58.738 58.000 -0.849 0.000 1.290 102 F CB -0.357 38.178 39.000 -0.775 0.000 1.017 102 F HN 0.061 nan 8.300 nan 0.000 0.483 103 I N 0.219 120.697 120.570 -0.154 0.000 2.226 103 I HA -0.333 3.817 4.170 -0.033 0.000 0.245 103 I C 2.203 178.211 176.117 -0.182 0.000 1.100 103 I CA 1.549 62.774 61.300 -0.126 0.000 1.374 103 I CB -0.454 37.526 38.000 -0.033 0.000 1.057 103 I HN 0.058 nan 8.210 nan 0.000 0.413 104 K N 0.180 120.487 120.400 -0.155 0.000 2.155 104 K HA -0.138 4.162 4.320 -0.033 0.000 0.203 104 K C 2.059 178.558 176.600 -0.169 0.000 1.052 104 K CA 0.967 57.183 56.287 -0.118 0.000 0.948 104 K CB -0.172 32.293 32.500 -0.059 0.000 0.728 104 K HN 0.157 nan 8.250 nan 0.000 0.448 105 L N 0.829 121.866 121.223 -0.309 0.000 2.027 105 L HA -0.128 4.192 4.340 -0.033 0.000 0.206 105 L C 2.002 178.616 176.870 -0.427 0.000 1.074 105 L CA 1.682 56.273 54.840 -0.416 0.000 0.745 105 L CB -0.266 41.393 42.059 -0.666 0.000 0.898 105 L HN 0.107 nan 8.230 nan 0.000 0.433 106 M N -0.338 118.929 119.600 -0.554 0.000 2.213 106 M HA -0.038 4.422 4.480 -0.033 0.000 0.263 106 M C 2.236 178.409 176.300 -0.212 0.000 1.062 106 M CA 1.408 56.459 55.300 -0.416 0.000 1.105 106 M CB -2.027 30.301 32.600 -0.453 0.000 1.385 106 M HN 0.465 nan 8.290 nan 0.000 0.417 107 G N -0.748 107.956 108.800 -0.161 0.000 2.402 107 G HA2 -0.235 3.705 3.960 -0.033 0.000 0.216 107 G HA3 -0.235 3.705 3.960 -0.033 0.000 0.216 107 G C 1.443 176.314 174.900 -0.048 0.000 1.162 107 G CA 0.302 45.351 45.100 -0.085 0.000 0.777 107 G HN 0.410 nan 8.290 nan 0.000 0.539 108 F N 1.551 121.393 119.950 -0.180 0.000 2.113 108 F HA -0.070 4.438 4.527 -0.031 0.000 0.297 108 F C 2.622 178.322 175.800 -0.166 0.000 1.103 108 F CA 1.429 59.330 58.000 -0.165 0.000 1.248 108 F CB -0.425 38.450 39.000 -0.208 0.000 0.999 108 F HN -0.007 nan 8.300 nan 0.000 0.475 109 V N 0.950 120.674 119.914 -0.317 0.000 2.332 109 V HA -0.326 3.774 4.120 -0.033 0.000 0.248 109 V C 2.807 178.761 176.094 -0.233 0.000 1.055 109 V CA 1.911 64.021 62.300 -0.317 0.000 1.038 109 V CB -1.739 30.037 31.823 -0.078 0.000 0.651 109 V HN 0.522 nan 8.190 nan 0.000 0.450 110 A N -0.360 122.359 122.820 -0.169 0.000 1.930 110 A HA -0.225 4.075 4.320 -0.033 0.000 0.217 110 A C 2.183 179.665 177.584 -0.170 0.000 1.175 110 A CA 1.922 53.882 52.037 -0.128 0.000 0.627 110 A CB -0.431 18.513 19.000 -0.094 0.000 0.815 110 A HN 0.531 nan 8.150 nan 0.000 0.443 111 E N 0.002 120.080 120.200 -0.203 0.000 2.152 111 E HA -0.095 4.235 4.350 -0.033 0.000 0.192 111 E C 1.932 178.396 176.600 -0.228 0.000 0.983 111 E CA 1.002 57.281 56.400 -0.202 0.000 0.818 111 E CB -0.097 29.539 29.700 -0.106 0.000 0.758 111 E HN 0.554 nan 8.360 nan 0.000 0.467 112 E N 0.166 120.193 120.200 -0.288 0.000 2.072 112 E HA -0.101 4.229 4.350 -0.033 0.000 0.190 112 E C 2.041 178.619 176.600 -0.036 0.000 0.982 112 E CA 0.654 56.974 56.400 -0.134 0.000 0.803 112 E CB -0.093 29.422 29.700 -0.308 0.000 0.755 112 E HN 0.268 nan 8.360 nan 0.000 0.453 113 R N 0.696 121.130 120.500 -0.109 0.000 2.193 113 R HA -0.063 4.257 4.340 -0.033 0.000 0.229 113 R C 2.091 178.310 176.300 -0.135 0.000 1.110 113 R CA 0.804 56.852 56.100 -0.087 0.000 0.988 113 R CB -0.012 30.245 30.300 -0.071 0.000 0.871 113 R HN 0.057 nan 8.270 nan 0.000 0.458 114 K N -0.871 119.376 120.400 -0.256 0.000 2.305 114 K HA -0.016 4.284 4.320 -0.033 0.000 0.199 114 K C 1.278 177.613 176.600 -0.441 0.000 1.047 114 K CA 0.715 56.776 56.287 -0.376 0.000 0.976 114 K CB 0.242 32.425 32.500 -0.529 0.000 0.765 114 K HN 0.282 nan 8.250 nan 0.000 0.474 115 H N -1.888 117.070 119.070 -0.186 0.000 2.788 115 H HA 0.183 4.719 4.556 -0.034 0.000 0.262 115 H C -0.023 174.976 175.328 -0.549 0.000 0.968 115 H CA 0.389 56.197 56.048 -0.400 0.000 1.218 115 H CB 0.512 29.941 29.762 -0.556 0.000 1.443 115 H HN -0.017 nan 8.280 nan 0.000 0.478 116 Y N -0.059 120.258 120.300 0.028 0.000 2.665 116 Y HA 0.401 4.932 4.550 -0.031 0.000 0.336 116 Y C 0.310 176.155 175.900 -0.092 0.000 1.085 116 Y CA -1.065 57.023 58.100 -0.021 0.000 1.096 116 Y CB 0.983 39.431 38.460 -0.020 0.000 1.301 116 Y HN -0.306 nan 8.280 nan 0.000 0.493 117 T N 2.114 116.697 114.554 0.049 0.000 2.744 117 T HA 0.543 4.874 4.350 -0.033 0.000 0.291 117 T C -0.809 173.656 174.700 -0.392 0.000 0.957 117 T CA -0.483 61.511 62.100 -0.177 0.000 1.002 117 T CB 0.373 69.114 68.868 -0.213 0.000 0.919 117 T HN 0.291 nan 8.240 nan 0.000 0.468 118 V N 4.490 124.187 119.914 -0.362 0.000 2.495 118 V HA 0.466 4.566 4.120 -0.033 0.000 0.298 118 V C -1.111 174.769 176.094 -0.357 0.000 1.031 118 V CA -0.952 61.144 62.300 -0.341 0.000 0.871 118 V CB 1.207 32.993 31.823 -0.061 0.000 0.988 118 V HN 0.733 nan 8.190 nan 0.000 0.432 119 Y N 5.687 125.943 120.300 -0.073 0.000 2.377 119 Y HA 0.580 5.109 4.550 -0.034 0.000 0.339 119 Y C -2.055 173.774 175.900 -0.119 0.000 1.011 119 Y CA -3.046 55.001 58.100 -0.088 0.000 1.093 119 Y CB 1.508 39.915 38.460 -0.088 0.000 1.201 119 Y HN 0.415 nan 8.280 nan 0.000 0.455 120 P HA 0.282 nan 4.420 nan 0.000 0.279 120 P C -2.718 174.576 177.300 -0.010 0.000 1.276 120 P CA -1.909 61.206 63.100 0.025 0.000 0.801 120 P CB 0.805 32.437 31.700 -0.113 0.000 1.127 121 P HA 0.091 nan 4.420 nan 0.000 0.270 121 P C -1.803 175.431 177.300 -0.111 0.000 1.227 121 P CA -0.761 62.330 63.100 -0.015 0.000 0.788 121 P CB -0.983 30.750 31.700 0.055 0.000 0.926 122 P HA -0.246 nan 4.420 nan 0.000 0.216 122 P C 1.266 178.310 177.300 -0.427 0.000 1.154 122 P CA 1.693 64.754 63.100 -0.065 0.000 0.865 122 P CB -0.573 31.187 31.700 0.100 0.000 0.789 123 H N -1.226 117.456 119.070 -0.647 0.000 2.559 123 H HA 0.076 4.613 4.556 -0.032 0.000 0.273 123 H C 0.993 175.942 175.328 -0.631 0.000 1.000 123 H CA 0.891 56.276 56.048 -1.105 0.000 1.195 123 H CB -0.589 28.834 29.762 -0.565 0.000 1.368 123 H HN 0.277 nan 8.280 nan 0.000 0.592 124 Q N 0.441 119.784 119.800 -0.762 0.000 2.159 124 Q HA 0.196 4.516 4.340 -0.033 0.000 0.217 124 Q C 1.588 177.346 176.000 -0.402 0.000 0.818 124 Q CA -0.136 55.346 55.803 -0.535 0.000 1.008 124 Q CB 1.276 29.704 28.738 -0.516 0.000 1.148 124 Q HN 0.184 nan 8.270 nan 0.000 0.491 125 V N -0.234 119.407 119.914 -0.456 0.000 2.515 125 V HA -0.132 3.968 4.120 -0.033 0.000 0.250 125 V C 0.848 176.519 176.094 -0.704 0.000 1.058 125 V CA 1.626 63.575 62.300 -0.585 0.000 1.064 125 V CB -0.147 31.254 31.823 -0.703 0.000 0.675 125 V HN 0.330 nan 8.190 nan 0.000 0.461 126 F N -0.668 119.071 119.950 -0.352 0.000 2.850 126 F HA 0.210 4.716 4.527 -0.034 0.000 0.306 126 F C 1.747 177.001 175.800 -0.910 0.000 1.162 126 F CA -0.133 57.370 58.000 -0.829 0.000 1.327 126 F CB -0.278 38.078 39.000 -1.074 0.000 0.953 126 F HN -0.094 nan 8.300 nan 0.000 0.507 127 T N 0.299 114.606 114.554 -0.411 0.000 2.881 127 T HA -0.189 4.141 4.350 -0.033 0.000 0.270 127 T C 1.865 176.381 174.700 -0.307 0.000 1.068 127 T CA 1.278 63.203 62.100 -0.291 0.000 1.131 127 T CB -0.245 68.514 68.868 -0.181 0.000 0.871 127 T HN 0.639 nan 8.240 nan 0.000 0.479 128 W N 2.372 123.492 121.300 -0.299 0.000 2.721 128 W HA -0.007 4.638 4.660 -0.025 0.000 0.245 128 W C 1.332 177.464 176.519 -0.644 0.000 1.276 128 W CA 1.221 58.355 57.345 -0.352 0.000 1.342 128 W CB -1.584 27.694 29.460 -0.304 0.000 1.135 128 W HN 0.360 nan 8.180 nan 0.000 0.654 129 T N -2.259 111.596 114.554 -1.165 0.000 3.040 129 T HA 0.097 4.427 4.350 -0.033 0.000 0.250 129 T C 1.408 175.660 174.700 -0.747 0.000 1.058 129 T CA 0.221 61.368 62.100 -1.587 0.000 0.988 129 T CB -0.163 67.867 68.868 -1.396 0.000 0.993 129 T HN 0.231 nan 8.240 nan 0.000 0.519 130 Q N -0.132 119.427 119.800 -0.401 0.000 2.282 130 Q HA 0.324 4.644 4.340 -0.033 0.000 0.206 130 Q C 1.269 177.257 176.000 -0.021 0.000 0.878 130 Q CA -0.065 55.657 55.803 -0.135 0.000 0.944 130 Q CB 0.198 28.877 28.738 -0.100 0.000 1.100 130 Q HN 0.391 nan 8.270 nan 0.000 0.509 131 M N -0.379 119.216 119.600 -0.008 0.000 2.466 131 M HA 0.109 4.569 4.480 -0.033 0.000 0.265 131 M C 1.116 177.500 176.300 0.140 0.000 1.122 131 M CA 0.418 55.763 55.300 0.075 0.000 1.157 131 M CB -0.220 32.430 32.600 0.084 0.000 1.352 131 M HN 0.237 nan 8.290 nan 0.000 0.464 132 C N -2.474 116.960 119.300 0.223 0.000 3.321 132 C HA 0.574 5.014 4.460 -0.033 0.000 0.329 132 C C -0.473 174.761 174.990 0.408 0.000 1.394 132 C CA -1.666 57.507 59.018 0.259 0.000 1.291 132 C CB 1.360 29.238 27.740 0.230 0.000 1.606 132 C HN 0.420 nan 8.230 nan 0.000 0.463 133 D N 0.144 120.702 120.400 0.262 0.000 2.372 133 D HA 0.113 4.733 4.640 -0.033 0.000 0.243 133 D C 0.981 177.292 176.300 0.018 0.000 1.121 133 D CA 0.005 54.108 54.000 0.171 0.000 0.898 133 D CB 1.092 41.940 40.800 0.081 0.000 1.202 133 D HN 0.704 nan 8.370 nan 0.000 0.428 134 I N 2.779 123.076 120.570 -0.456 0.000 2.264 134 I HA -0.264 3.886 4.170 -0.033 0.000 0.248 134 I C 2.071 178.000 176.117 -0.314 0.000 1.111 134 I CA 1.202 61.955 61.300 -0.912 0.000 1.382 134 I CB 0.053 37.145 38.000 -1.514 0.000 1.060 134 I HN 0.421 nan 8.210 nan 0.000 0.418 135 K N -0.853 119.477 120.400 -0.117 0.000 2.458 135 K HA 0.012 4.312 4.320 -0.033 0.000 0.194 135 K C 0.114 176.730 176.600 0.026 0.000 1.024 135 K CA 0.438 56.740 56.287 0.026 0.000 1.108 135 K CB 0.079 32.622 32.500 0.072 0.000 0.846 135 K HN 0.237 nan 8.250 nan 0.000 0.518 136 D N 1.177 121.592 120.400 0.025 0.000 2.398 136 D HA 0.072 4.692 4.640 -0.033 0.000 0.210 136 D C -0.253 176.084 176.300 0.061 0.000 1.094 136 D CA -0.082 53.948 54.000 0.050 0.000 0.839 136 D CB 0.611 41.452 40.800 0.070 0.000 0.963 136 D HN -0.093 nan 8.370 nan 0.000 0.506 137 V N 1.542 121.492 119.914 0.060 0.000 2.479 137 V HA 0.042 4.143 4.120 -0.033 0.000 0.281 137 V C 1.379 177.482 176.094 0.014 0.000 1.031 137 V CA 0.581 62.924 62.300 0.071 0.000 1.038 137 V CB 1.487 33.365 31.823 0.093 0.000 0.981 137 V HN -0.015 nan 8.190 nan 0.000 0.478 138 K N 3.228 123.624 120.400 -0.006 0.000 2.367 138 K HA 0.303 4.603 4.320 -0.033 0.000 0.198 138 K C -0.197 176.354 176.600 -0.082 0.000 1.132 138 K CA 0.336 56.604 56.287 -0.032 0.000 0.941 138 K CB 1.086 33.571 32.500 -0.025 0.000 1.052 138 K HN 0.489 nan 8.250 nan 0.000 0.507 139 V N 1.707 121.565 119.914 -0.093 0.000 2.914 139 V HA 0.383 4.483 4.120 -0.033 0.000 0.314 139 V C -0.750 175.238 176.094 -0.176 0.000 1.084 139 V CA -0.961 61.258 62.300 -0.134 0.000 0.963 139 V CB 2.351 34.147 31.823 -0.046 0.000 1.025 139 V HN -0.200 nan 8.190 nan 0.000 0.432 140 V N 4.511 124.248 119.914 -0.295 0.000 2.482 140 V HA 0.500 4.600 4.120 -0.033 0.000 0.295 140 V C -0.488 175.490 176.094 -0.195 0.000 1.026 140 V CA -0.303 61.844 62.300 -0.255 0.000 0.856 140 V CB 1.733 33.278 31.823 -0.463 0.000 1.001 140 V HN 0.679 nan 8.190 nan 0.000 0.424 141 I N 5.761 126.236 120.570 -0.158 0.000 2.312 141 I HA 0.378 4.528 4.170 -0.033 0.000 0.290 141 I C -0.747 175.241 176.117 -0.216 0.000 1.008 141 I CA -0.555 60.555 61.300 -0.316 0.000 1.226 141 I CB 1.589 39.401 38.000 -0.314 0.000 1.371 141 I HN 0.384 nan 8.210 nan 0.000 0.468 142 L N 7.107 128.199 121.223 -0.218 0.000 2.287 142 L HA 0.706 5.026 4.340 -0.033 0.000 0.287 142 L C 0.270 177.142 176.870 0.004 0.000 1.022 142 L CA 0.205 54.991 54.840 -0.091 0.000 0.814 142 L CB 1.217 43.268 42.059 -0.013 0.000 1.217 142 L HN 0.578 nan 8.230 nan 0.000 0.420 143 G N 2.676 111.473 108.800 -0.005 0.000 2.795 143 G HA2 0.264 4.205 3.960 -0.033 0.000 0.267 143 G HA3 0.264 4.205 3.960 -0.033 0.000 0.267 143 G C -0.060 174.862 174.900 0.036 0.000 1.362 143 G CA -0.045 45.104 45.100 0.082 0.000 1.048 143 G HN 0.644 nan 8.290 nan 0.000 0.547 144 Q N -1.224 118.623 119.800 0.078 0.000 1.967 144 Q HA 0.092 4.412 4.340 -0.033 0.000 0.196 144 Q C -0.054 175.865 176.000 -0.135 0.000 0.978 144 Q CA 1.326 57.145 55.803 0.026 0.000 0.833 144 Q CB 0.147 28.904 28.738 0.030 0.000 0.898 144 Q HN 0.697 nan 8.270 nan 0.000 0.446 145 D N -1.273 118.998 120.400 -0.214 0.000 2.615 145 D HA 0.358 4.978 4.640 -0.033 0.000 0.267 145 D C -2.783 173.313 176.300 -0.340 0.000 1.236 145 D CA -1.888 51.956 54.000 -0.259 0.000 0.839 145 D CB 0.970 41.654 40.800 -0.192 0.000 1.380 145 D HN -0.053 nan 8.370 nan 0.000 0.433 146 P HA 0.132 nan 4.420 nan 0.000 0.271 146 P C -0.596 176.547 177.300 -0.263 0.000 1.244 146 P CA -0.058 62.836 63.100 -0.344 0.000 0.793 146 P CB 0.097 31.659 31.700 -0.230 0.000 0.984 147 Y N 0.907 121.081 120.300 -0.210 0.000 2.497 147 Y HA 0.001 4.533 4.550 -0.030 0.000 0.334 147 Y C 2.039 177.802 175.900 -0.228 0.000 1.199 147 Y CA 0.644 58.580 58.100 -0.273 0.000 1.425 147 Y CB -0.149 38.143 38.460 -0.280 0.000 1.291 147 Y HN 0.496 nan 8.280 nan 0.000 0.562 148 H N 0.602 119.715 119.070 0.072 0.000 2.520 148 H HA 0.388 4.924 4.556 -0.035 0.000 0.284 148 H C 0.412 175.698 175.328 -0.070 0.000 1.037 148 H CA 0.198 56.281 56.048 0.059 0.000 1.168 148 H CB 0.100 29.874 29.762 0.020 0.000 1.497 148 H HN 0.669 nan 8.280 nan 0.000 0.547 149 G N 2.142 110.773 108.800 -0.281 0.000 2.441 149 G HA2 0.384 4.324 3.960 -0.033 0.000 0.334 149 G HA3 0.384 4.324 3.960 -0.033 0.000 0.334 149 G C -2.735 171.791 174.900 -0.624 0.000 1.161 149 G CA -1.845 43.078 45.100 -0.296 0.000 0.935 149 G HN -0.013 nan 8.290 nan 0.000 0.488 150 P HA 0.005 nan 4.420 nan 0.000 0.265 150 P C 0.160 177.270 177.300 -0.317 0.000 1.193 150 P CA 0.246 63.142 63.100 -0.339 0.000 0.765 150 P CB 0.730 32.424 31.700 -0.010 0.000 0.823 151 N N 0.712 119.234 118.700 -0.296 0.000 2.708 151 N HA -0.212 4.508 4.740 -0.033 0.000 0.251 151 N C 0.658 176.049 175.510 -0.198 0.000 1.123 151 N CA 1.389 54.331 53.050 -0.180 0.000 0.739 151 N CB -1.035 37.393 38.487 -0.097 0.000 1.113 151 N HN 0.532 nan 8.380 nan 0.000 0.561 152 Q N -0.714 118.913 119.800 -0.288 0.000 2.240 152 Q HA 0.364 4.684 4.340 -0.033 0.000 0.194 152 Q C 0.614 176.616 176.000 0.002 0.000 0.982 152 Q CA 0.701 56.380 55.803 -0.205 0.000 0.842 152 Q CB 0.077 28.612 28.738 -0.339 0.000 0.941 152 Q HN 0.418 nan 8.270 nan 0.000 0.516 153 A N 1.745 124.566 122.820 0.003 0.000 2.520 153 A HA 0.064 4.364 4.320 -0.033 0.000 0.245 153 A C -0.152 177.463 177.584 0.052 0.000 1.072 153 A CA 0.380 52.451 52.037 0.057 0.000 0.761 153 A CB -0.406 18.574 19.000 -0.034 0.000 1.004 153 A HN 0.655 nan 8.150 nan 0.000 0.499 154 H N 0.152 119.174 119.070 -0.081 0.000 2.865 154 H HA 0.485 5.022 4.556 -0.032 0.000 0.247 154 H C 0.787 176.035 175.328 -0.133 0.000 1.181 154 H CA 0.280 56.256 56.048 -0.120 0.000 0.975 154 H CB 0.029 29.735 29.762 -0.093 0.000 1.899 154 H HN 1.374 nan 8.280 nan 0.000 0.651 155 G N 0.659 109.263 108.800 -0.328 0.000 2.175 155 G HA2 -0.239 3.702 3.960 -0.033 0.000 0.244 155 G HA3 -0.239 3.702 3.960 -0.033 0.000 0.244 155 G C -0.248 174.519 174.900 -0.223 0.000 0.982 155 G CA 0.170 45.118 45.100 -0.253 0.000 0.641 155 G HN 0.373 nan 8.290 nan 0.000 0.527 156 L N 1.361 122.321 121.223 -0.439 0.000 2.349 156 L HA 0.460 4.780 4.340 -0.033 0.000 0.278 156 L C 1.483 178.193 176.870 -0.265 0.000 0.996 156 L CA -1.031 53.642 54.840 -0.278 0.000 0.825 156 L CB 1.737 43.630 42.059 -0.276 0.000 1.243 156 L HN 0.491 nan 8.230 nan 0.000 0.412 157 C N 1.642 120.796 119.300 -0.243 0.000 2.596 157 C HA 0.182 4.623 4.460 -0.033 0.000 0.414 157 C C 1.198 176.074 174.990 -0.191 0.000 1.396 157 C CA -0.271 58.500 59.018 -0.411 0.000 1.698 157 C CB -1.443 26.042 27.740 -0.425 0.000 2.572 157 C HN 0.943 nan 8.230 nan 0.000 0.604 158 F N 0.760 120.579 119.950 -0.218 0.000 2.748 158 F HA -0.208 4.296 4.527 -0.038 0.000 0.370 158 F C 1.242 177.146 175.800 0.173 0.000 0.620 158 F CA 1.286 59.245 58.000 -0.069 0.000 1.233 158 F CB -1.808 37.228 39.000 0.059 0.000 1.708 158 F HN 0.922 nan 8.300 nan 0.000 0.298 159 S N 0.237 116.087 115.700 0.250 0.000 2.616 159 S HA 0.760 5.210 4.470 -0.033 0.000 0.277 159 S C -0.334 174.516 174.600 0.416 0.000 1.234 159 S CA 0.101 58.478 58.200 0.295 0.000 1.028 159 S CB 1.522 64.879 63.200 0.260 0.000 0.988 159 S HN 0.680 nan 8.310 nan 0.000 0.522 160 V N 2.597 122.677 119.914 0.277 0.000 2.668 160 V HA 0.566 4.666 4.120 -0.033 0.000 0.304 160 V C -0.728 175.336 176.094 -0.050 0.000 1.071 160 V CA -1.008 61.358 62.300 0.110 0.000 0.894 160 V CB 1.135 32.947 31.823 -0.018 0.000 1.008 160 V HN 0.891 nan 8.190 nan 0.000 0.425 161 Q N 2.487 122.118 119.800 -0.281 0.000 2.394 161 Q HA 0.453 4.773 4.340 -0.033 0.000 0.248 161 Q C -0.001 175.926 176.000 -0.123 0.000 0.992 161 Q CA -0.481 55.152 55.803 -0.283 0.000 0.888 161 Q CB 1.148 29.647 28.738 -0.398 0.000 1.257 161 Q HN 0.696 nan 8.270 nan 0.000 0.462 162 R N 1.958 122.403 120.500 -0.091 0.000 2.679 162 R HA 0.018 4.338 4.340 -0.033 0.000 0.268 162 R C -1.431 174.834 176.300 -0.058 0.000 1.044 162 R CA -0.745 55.324 56.100 -0.052 0.000 1.105 162 R CB 0.037 30.295 30.300 -0.069 0.000 0.989 162 R HN 0.519 nan 8.270 nan 0.000 0.447 163 P HA 0.061 nan 4.420 nan 0.000 0.261 163 P C -0.376 176.915 177.300 -0.015 0.000 1.352 163 P CA 0.067 63.156 63.100 -0.019 0.000 0.891 163 P CB 0.422 32.111 31.700 -0.018 0.000 1.383 164 V N 4.752 124.645 119.914 -0.034 0.000 2.493 164 V HA 0.060 4.160 4.120 -0.033 0.000 0.292 164 V C -1.568 174.511 176.094 -0.024 0.000 1.016 164 V CA -0.959 61.312 62.300 -0.049 0.000 1.097 164 V CB -0.271 31.500 31.823 -0.086 0.000 0.947 164 V HN 0.214 nan 8.190 nan 0.000 0.479 165 P HA 0.242 nan 4.420 nan 0.000 0.272 165 P C -2.750 174.542 177.300 -0.013 0.000 1.223 165 P CA -1.806 61.300 63.100 0.011 0.000 0.784 165 P CB 0.098 31.799 31.700 0.002 0.000 0.923 166 P HA 0.173 nan 4.420 nan 0.000 0.262 166 P C -2.222 175.037 177.300 -0.068 0.000 1.199 166 P CA -0.438 62.664 63.100 0.004 0.000 0.763 166 P CB -0.889 30.880 31.700 0.114 0.000 0.790 167 P HA 0.090 nan 4.420 nan 0.000 0.273 167 P C -1.750 175.505 177.300 -0.074 0.000 1.250 167 P CA -1.229 61.730 63.100 -0.236 0.000 0.793 167 P CB -0.403 30.918 31.700 -0.631 0.000 1.011 168 P HA -0.231 nan 4.420 nan 0.000 0.218 168 P C 1.310 178.624 177.300 0.023 0.000 1.154 168 P CA 1.928 65.042 63.100 0.023 0.000 0.872 168 P CB -0.201 31.520 31.700 0.035 0.000 0.790 169 S N -1.039 114.707 115.700 0.077 0.000 2.368 169 S HA -0.134 4.316 4.470 -0.033 0.000 0.225 169 S C 1.746 176.278 174.600 -0.113 0.000 1.030 169 S CA 0.941 59.153 58.200 0.021 0.000 0.999 169 S CB -1.021 62.349 63.200 0.285 0.000 0.844 169 S HN 0.072 nan 8.310 nan 0.000 0.459 170 L N 2.006 123.212 121.223 -0.027 0.000 2.156 170 L HA 0.050 4.370 4.340 -0.033 0.000 0.208 170 L C 2.113 178.757 176.870 -0.377 0.000 1.095 170 L CA 1.618 56.311 54.840 -0.245 0.000 0.770 170 L CB -0.610 41.314 42.059 -0.224 0.000 0.914 170 L HN 0.083 nan 8.230 nan 0.000 0.439 171 E N -0.180 119.950 120.200 -0.118 0.000 2.153 171 E HA -0.166 4.164 4.350 -0.033 0.000 0.194 171 E C 1.831 178.508 176.600 0.129 0.000 0.988 171 E CA 0.837 57.279 56.400 0.070 0.000 0.811 171 E CB -0.232 29.553 29.700 0.142 0.000 0.746 171 E HN 0.556 nan 8.360 nan 0.000 0.466 172 N N 0.542 119.277 118.700 0.059 0.000 2.270 172 N HA -0.021 4.699 4.740 -0.033 0.000 0.181 172 N C 2.005 177.652 175.510 0.228 0.000 1.016 172 N CA 0.445 53.596 53.050 0.167 0.000 0.870 172 N CB -0.128 38.289 38.487 -0.117 0.000 0.979 172 N HN 0.201 nan 8.380 nan 0.000 0.431 173 I N 0.039 120.601 120.570 -0.014 0.000 2.252 173 I HA -0.269 3.881 4.170 -0.033 0.000 0.245 173 I C 1.606 177.770 176.117 0.079 0.000 1.102 173 I CA 0.968 62.319 61.300 0.085 0.000 1.385 173 I CB -0.223 37.730 38.000 -0.078 0.000 1.064 173 I HN 0.057 nan 8.210 nan 0.000 0.414 174 Y N 1.234 121.538 120.300 0.006 0.000 2.274 174 Y HA -0.175 4.356 4.550 -0.032 0.000 0.290 174 Y C 2.456 178.389 175.900 0.054 0.000 1.145 174 Y CA 0.813 58.912 58.100 -0.003 0.000 1.203 174 Y CB -0.804 37.664 38.460 0.012 0.000 0.984 174 Y HN 0.121 nan 8.280 nan 0.000 0.533 175 K N -0.291 120.276 120.400 0.279 0.000 2.103 175 K HA -0.181 4.119 4.320 -0.033 0.000 0.204 175 K C 2.038 178.695 176.600 0.095 0.000 1.052 175 K CA 1.369 57.770 56.287 0.190 0.000 0.945 175 K CB -0.009 32.614 32.500 0.206 0.000 0.722 175 K HN 0.079 nan 8.250 nan 0.000 0.443 176 E N 1.353 121.646 120.200 0.155 0.000 2.072 176 E HA -0.094 4.236 4.350 -0.033 0.000 0.190 176 E C 1.749 178.264 176.600 -0.142 0.000 0.982 176 E CA 0.967 57.386 56.400 0.031 0.000 0.803 176 E CB -0.165 29.525 29.700 -0.016 0.000 0.755 176 E HN 0.163 nan 8.360 nan 0.000 0.453 177 L N -0.003 121.001 121.223 -0.365 0.000 2.131 177 L HA -0.140 4.180 4.340 -0.033 0.000 0.210 177 L C 2.516 179.222 176.870 -0.274 0.000 1.092 177 L CA 1.382 55.789 54.840 -0.722 0.000 0.759 177 L CB -0.351 40.853 42.059 -1.425 0.000 0.903 177 L HN 0.185 nan 8.230 nan 0.000 0.435 178 S N -1.111 114.583 115.700 -0.011 0.000 2.387 178 S HA -0.153 4.297 4.470 -0.033 0.000 0.226 178 S C 1.998 176.625 174.600 0.044 0.000 1.026 178 S CA 1.709 59.992 58.200 0.137 0.000 0.972 178 S CB -0.158 63.141 63.200 0.165 0.000 0.814 178 S HN 0.641 nan 8.310 nan 0.000 0.477 179 T N -1.886 112.660 114.554 -0.013 0.000 3.054 179 T HA 0.073 4.403 4.350 -0.033 0.000 0.259 179 T C 1.439 176.123 174.700 -0.026 0.000 1.092 179 T CA 1.090 63.172 62.100 -0.029 0.000 1.121 179 T CB -0.265 68.564 68.868 -0.065 0.000 0.912 179 T HN 0.303 nan 8.240 nan 0.000 0.489 180 D N 0.717 121.092 120.400 -0.041 0.000 2.197 180 D HA 0.086 4.707 4.640 -0.033 0.000 0.212 180 D C 0.275 176.576 176.300 0.002 0.000 0.963 180 D CA 0.298 54.282 54.000 -0.026 0.000 0.864 180 D CB 0.090 40.877 40.800 -0.022 0.000 1.009 180 D HN 0.268 nan 8.370 nan 0.000 0.479 181 I N 1.949 122.518 120.570 -0.001 0.000 2.330 181 I HA 0.155 4.306 4.170 -0.033 0.000 0.289 181 I C 1.345 177.527 176.117 0.109 0.000 1.001 181 I CA -0.207 61.137 61.300 0.074 0.000 1.193 181 I CB 1.269 39.333 38.000 0.106 0.000 1.345 181 I HN 0.101 nan 8.210 nan 0.000 0.461 182 E N 3.780 124.035 120.200 0.093 0.000 2.085 182 E HA -0.224 4.106 4.350 -0.033 0.000 0.194 182 E C 0.715 177.370 176.600 0.091 0.000 0.994 182 E CA 1.528 57.975 56.400 0.078 0.000 0.801 182 E CB 0.436 30.171 29.700 0.059 0.000 0.743 182 E HN 0.551 nan 8.360 nan 0.000 0.453 183 D N -0.545 119.925 120.400 0.117 0.000 2.323 183 D HA -0.066 4.554 4.640 -0.033 0.000 0.209 183 D C 0.016 176.381 176.300 0.110 0.000 0.973 183 D CA 0.168 54.228 54.000 0.101 0.000 0.874 183 D CB -0.010 40.850 40.800 0.101 0.000 0.930 183 D HN 0.084 nan 8.370 nan 0.000 0.521 184 F N 2.250 122.218 119.950 0.029 0.000 2.504 184 F HA 0.096 4.604 4.527 -0.030 0.000 0.369 184 F C 0.305 176.094 175.800 -0.018 0.000 1.082 184 F CA -0.389 57.617 58.000 0.011 0.000 1.216 184 F CB 0.567 39.566 39.000 -0.001 0.000 1.108 184 F HN -0.300 nan 8.300 nan 0.000 0.554 185 V N 3.245 122.804 119.914 -0.593 0.000 3.102 185 V HA 0.385 4.485 4.120 -0.033 0.000 0.312 185 V C -0.351 175.335 176.094 -0.681 0.000 1.135 185 V CA -1.113 60.965 62.300 -0.369 0.000 1.022 185 V CB 1.427 33.121 31.823 -0.215 0.000 1.056 185 V HN 0.726 nan 8.190 nan 0.000 0.436 186 H N 4.454 123.288 119.070 -0.392 0.000 3.046 186 H HA 0.233 4.769 4.556 -0.033 0.000 0.303 186 H C -1.553 173.481 175.328 -0.490 0.000 1.002 186 H CA -0.829 54.960 56.048 -0.431 0.000 1.460 186 H CB 1.776 31.440 29.762 -0.164 0.000 1.493 186 H HN 0.636 nan 8.280 nan 0.000 0.559 187 P HA 0.036 nan 4.420 nan 0.000 0.237 187 P C 0.764 178.022 177.300 -0.070 0.000 1.178 187 P CA 1.127 64.011 63.100 -0.360 0.000 0.766 187 P CB 0.434 31.766 31.700 -0.613 0.000 0.876 188 G N 0.602 109.502 108.800 0.167 0.000 2.159 188 G HA2 -0.214 3.726 3.960 -0.033 0.000 0.256 188 G HA3 -0.214 3.726 3.960 -0.033 0.000 0.256 188 G C 0.028 175.061 174.900 0.221 0.000 0.977 188 G CA 0.508 45.703 45.100 0.158 0.000 0.652 188 G HN 0.791 nan 8.290 nan 0.000 0.531 189 H N -4.873 114.296 119.070 0.165 0.000 2.948 189 H HA 0.637 5.173 4.556 -0.033 0.000 0.315 189 H C 0.713 176.167 175.328 0.209 0.000 1.360 189 H CA -0.207 55.921 56.048 0.133 0.000 1.125 189 H CB 1.125 30.918 29.762 0.052 0.000 1.844 189 H HN 0.572 nan 8.280 nan 0.000 0.529 190 G N -0.753 108.198 108.800 0.252 0.000 3.519 190 G HA2 0.063 4.003 3.960 -0.033 0.000 0.269 190 G HA3 0.063 4.003 3.960 -0.033 0.000 0.269 190 G C -0.556 174.463 174.900 0.199 0.000 1.028 190 G CA -0.041 45.173 45.100 0.190 0.000 0.809 190 G HN 0.648 nan 8.290 nan 0.000 0.521 191 D N 1.224 121.846 120.400 0.371 0.000 2.346 191 D HA 0.131 4.751 4.640 -0.033 0.000 0.260 191 D C 1.162 177.547 176.300 0.141 0.000 1.252 191 D CA -0.149 53.993 54.000 0.237 0.000 0.895 191 D CB 0.885 41.768 40.800 0.138 0.000 1.097 191 D HN 0.085 nan 8.370 nan 0.000 0.489 192 L N 2.867 124.120 121.223 0.050 0.000 2.653 192 L HA 0.050 4.370 4.340 -0.033 0.000 0.232 192 L C 2.066 178.930 176.870 -0.010 0.000 1.169 192 L CA -0.209 54.525 54.840 -0.178 0.000 0.951 192 L CB -0.042 41.862 42.059 -0.258 0.000 1.181 192 L HN 0.230 nan 8.230 nan 0.000 0.460 193 S N 0.915 116.670 115.700 0.090 0.000 2.400 193 S HA -0.162 4.289 4.470 -0.033 0.000 0.232 193 S C 2.163 176.842 174.600 0.132 0.000 1.025 193 S CA 1.523 59.797 58.200 0.123 0.000 0.993 193 S CB -0.262 63.006 63.200 0.114 0.000 0.808 193 S HN 0.677 nan 8.310 nan 0.000 0.478 194 G N 0.269 109.136 108.800 0.112 0.000 2.450 194 G HA2 -0.196 3.744 3.960 -0.033 0.000 0.220 194 G HA3 -0.196 3.744 3.960 -0.033 0.000 0.220 194 G C 0.985 176.064 174.900 0.298 0.000 1.130 194 G CA 0.712 45.913 45.100 0.168 0.000 0.760 194 G HN 0.471 nan 8.290 nan 0.000 0.557 195 W N 0.792 122.186 121.300 0.157 0.000 2.443 195 W HA 0.296 4.935 4.660 -0.034 0.000 0.296 195 W C 2.869 179.439 176.519 0.085 0.000 1.202 195 W CA 0.285 57.699 57.345 0.115 0.000 1.312 195 W CB -1.131 28.467 29.460 0.230 0.000 1.120 195 W HN 0.287 nan 8.180 nan 0.000 0.536 196 A N 0.602 123.636 122.820 0.357 0.000 1.972 196 A HA -0.206 4.094 4.320 -0.033 0.000 0.219 196 A C 1.979 179.676 177.584 0.188 0.000 1.169 196 A CA 1.757 53.940 52.037 0.244 0.000 0.635 196 A CB -0.647 18.469 19.000 0.194 0.000 0.810 196 A HN 0.295 nan 8.150 nan 0.000 0.446 197 K N -0.563 119.939 120.400 0.170 0.000 2.288 197 K HA -0.087 4.213 4.320 -0.033 0.000 0.201 197 K C 1.787 178.456 176.600 0.115 0.000 1.048 197 K CA 1.180 57.548 56.287 0.134 0.000 0.956 197 K CB -0.074 32.495 32.500 0.116 0.000 0.746 197 K HN 0.618 nan 8.250 nan 0.000 0.461 198 Q N -0.640 119.227 119.800 0.112 0.000 2.425 198 Q HA 0.049 4.369 4.340 -0.033 0.000 0.204 198 Q C 0.602 176.626 176.000 0.040 0.000 0.933 198 Q CA 0.507 56.343 55.803 0.054 0.000 0.939 198 Q CB 0.845 29.584 28.738 0.003 0.000 1.044 198 Q HN 0.486 nan 8.270 nan 0.000 0.513 199 G N 0.288 109.140 108.800 0.086 0.000 2.143 199 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.175 199 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.175 199 G C -0.182 174.766 174.900 0.080 0.000 1.004 199 G CA -0.381 44.773 45.100 0.090 0.000 0.671 199 G HN 0.146 nan 8.290 nan 0.000 0.512 200 V N 1.865 121.840 119.914 0.102 0.000 2.320 200 V HA 0.526 4.626 4.120 -0.033 0.000 0.265 200 V C 0.692 176.889 176.094 0.172 0.000 1.048 200 V CA -0.763 61.601 62.300 0.107 0.000 0.865 200 V CB 1.235 33.141 31.823 0.139 0.000 1.043 200 V HN 0.472 nan 8.190 nan 0.000 0.474 201 L N 7.224 128.535 121.223 0.146 0.000 2.433 201 L HA 0.271 4.591 4.340 -0.033 0.000 0.275 201 L C 0.017 176.950 176.870 0.105 0.000 1.128 201 L CA 0.578 55.529 54.840 0.186 0.000 0.875 201 L CB 0.174 42.380 42.059 0.245 0.000 1.171 201 L HN 0.541 nan 8.230 nan 0.000 0.463 202 L N 6.915 128.207 121.223 0.115 0.000 2.449 202 L HA 0.303 4.623 4.340 -0.033 0.000 0.255 202 L C -0.344 176.465 176.870 -0.102 0.000 1.167 202 L CA -0.361 54.515 54.840 0.059 0.000 1.090 202 L CB 0.350 42.487 42.059 0.129 0.000 1.385 202 L HN 0.533 nan 8.230 nan 0.000 0.411 203 L N 1.867 122.970 121.223 -0.200 0.000 2.344 203 L HA 0.564 4.884 4.340 -0.033 0.000 0.272 203 L C -0.282 176.362 176.870 -0.377 0.000 1.035 203 L CA -0.005 54.571 54.840 -0.439 0.000 0.807 203 L CB 1.407 43.188 42.059 -0.463 0.000 1.237 203 L HN 0.290 nan 8.230 nan 0.000 0.442 204 N N 1.511 119.928 118.700 -0.472 0.000 2.272 204 N HA 0.467 5.187 4.740 -0.033 0.000 0.305 204 N C 0.321 175.657 175.510 -0.290 0.000 1.103 204 N CA 0.145 52.977 53.050 -0.363 0.000 0.791 204 N CB 2.100 40.330 38.487 -0.427 0.000 1.356 204 N HN 0.773 nan 8.380 nan 0.000 0.486 205 A N 1.232 123.964 122.820 -0.147 0.000 1.933 205 A HA 0.002 4.302 4.320 -0.033 0.000 0.218 205 A C 0.669 178.238 177.584 -0.026 0.000 1.175 205 A CA 1.244 53.255 52.037 -0.043 0.000 0.628 205 A CB 0.070 19.102 19.000 0.052 0.000 0.814 205 A HN 0.380 nan 8.150 nan 0.000 0.444 206 V N 0.143 119.982 119.914 -0.125 0.000 2.495 206 V HA 0.301 4.402 4.120 -0.033 0.000 0.298 206 V C 0.579 176.355 176.094 -0.529 0.000 1.031 206 V CA -0.404 61.793 62.300 -0.172 0.000 0.871 206 V CB 1.673 33.478 31.823 -0.031 0.000 0.988 206 V HN 0.415 nan 8.190 nan 0.000 0.432 207 L N 3.547 124.051 121.223 -1.198 0.000 2.607 207 L HA 0.230 4.550 4.340 -0.033 0.000 0.228 207 L C 0.822 177.193 176.870 -0.831 0.000 1.123 207 L CA 0.386 54.487 54.840 -1.231 0.000 0.890 207 L CB 0.115 41.221 42.059 -1.588 0.000 1.103 207 L HN 0.868 nan 8.230 nan 0.000 0.468 208 T N -3.380 110.891 114.554 -0.472 0.000 2.864 208 T HA 0.692 5.022 4.350 -0.033 0.000 0.299 208 T C -0.875 173.823 174.700 -0.003 0.000 1.166 208 T CA -0.779 61.323 62.100 0.003 0.000 1.007 208 T CB 2.811 71.951 68.868 0.453 0.000 1.219 208 T HN -0.223 nan 8.240 nan 0.000 0.506 209 V N 0.158 119.954 119.914 -0.197 0.000 3.000 209 V HA 0.644 4.744 4.120 -0.033 0.000 0.300 209 V C -0.942 174.804 176.094 -0.580 0.000 1.251 209 V CA -1.068 60.957 62.300 -0.457 0.000 0.972 209 V CB 2.209 33.939 31.823 -0.155 0.000 1.065 209 V HN 1.165 nan 8.190 nan 0.000 0.431 210 R N 4.196 124.265 120.500 -0.718 0.000 2.390 210 R HA 0.706 5.026 4.340 -0.033 0.000 0.291 210 R C 0.291 176.421 176.300 -0.284 0.000 1.070 210 R CA 0.327 56.155 56.100 -0.452 0.000 1.014 210 R CB 1.289 31.357 30.300 -0.387 0.000 1.007 210 R HN 1.153 nan 8.270 nan 0.000 0.466 211 A N 3.429 126.067 122.820 -0.303 0.000 2.584 211 A HA -0.034 4.266 4.320 -0.033 0.000 0.239 211 A C -0.022 177.514 177.584 -0.081 0.000 1.043 211 A CA 0.973 52.881 52.037 -0.215 0.000 0.756 211 A CB -0.500 18.345 19.000 -0.259 0.000 0.963 211 A HN 1.172 nan 8.150 nan 0.000 0.511 212 H N -0.659 118.497 119.070 0.142 0.000 3.366 212 H HA -0.187 4.349 4.556 -0.033 0.000 0.233 212 H C -0.049 175.131 175.328 -0.247 0.000 1.102 212 H CA 1.699 57.758 56.048 0.018 0.000 1.184 212 H CB -1.597 28.189 29.762 0.040 0.000 1.216 212 H HN 0.799 nan 8.280 nan 0.000 0.317 213 Q N 0.293 119.961 119.800 -0.219 0.000 2.558 213 Q HA 0.643 4.964 4.340 -0.033 0.000 0.252 213 Q C -0.384 175.440 176.000 -0.294 0.000 1.015 213 Q CA 0.011 55.659 55.803 -0.259 0.000 0.720 213 Q CB 1.890 30.527 28.738 -0.168 0.000 1.215 213 Q HN 0.461 nan 8.270 nan 0.000 0.500 214 A N 2.349 124.915 122.820 -0.422 0.000 2.546 214 A HA 0.056 4.356 4.320 -0.033 0.000 0.243 214 A C 0.728 178.221 177.584 -0.153 0.000 1.063 214 A CA 0.237 52.153 52.037 -0.203 0.000 0.757 214 A CB -0.009 18.911 19.000 -0.133 0.000 0.991 214 A HN 0.890 nan 8.150 nan 0.000 0.503 215 N N 0.186 118.801 118.700 -0.141 0.000 2.741 215 N HA -0.210 4.510 4.740 -0.033 0.000 0.251 215 N C 1.174 176.625 175.510 -0.098 0.000 1.112 215 N CA 1.483 54.427 53.050 -0.177 0.000 0.750 215 N CB -1.553 36.747 38.487 -0.312 0.000 1.119 215 N HN 0.962 nan 8.380 nan 0.000 0.561 216 S N -1.951 113.705 115.700 -0.074 0.000 2.442 216 S HA -0.097 4.353 4.470 -0.033 0.000 0.236 216 S C 1.128 175.876 174.600 0.247 0.000 1.007 216 S CA 1.080 59.289 58.200 0.014 0.000 0.965 216 S CB -0.283 62.875 63.200 -0.071 0.000 0.773 216 S HN 0.675 nan 8.310 nan 0.000 0.504 217 H N 1.706 120.837 119.070 0.101 0.000 2.507 217 H HA 0.257 4.793 4.556 -0.035 0.000 0.294 217 H C 0.319 175.758 175.328 0.186 0.000 1.064 217 H CA -0.651 55.541 56.048 0.241 0.000 1.138 217 H CB 0.261 30.250 29.762 0.377 0.000 1.515 217 H HN 0.573 nan 8.280 nan 0.000 0.547 218 K N 0.971 121.470 120.400 0.165 0.000 2.168 218 K HA 0.060 4.360 4.320 -0.033 0.000 0.258 218 K C -0.029 176.614 176.600 0.072 0.000 1.010 218 K CA -0.382 55.958 56.287 0.089 0.000 0.929 218 K CB 0.816 33.279 32.500 -0.062 0.000 0.998 218 K HN 0.177 nan 8.250 nan 0.000 0.479 219 E N -0.041 120.212 120.200 0.088 0.000 2.539 219 E HA -0.233 4.097 4.350 -0.033 0.000 0.253 219 E C 0.080 176.663 176.600 -0.029 0.000 1.145 219 E CA 0.274 56.704 56.400 0.050 0.000 0.738 219 E CB -0.615 29.110 29.700 0.042 0.000 1.308 219 E HN 0.515 nan 8.360 nan 0.000 0.409 220 R N -1.156 119.317 120.500 -0.045 0.000 2.404 220 R HA 0.178 4.498 4.340 -0.033 0.000 0.237 220 R C 1.526 177.749 176.300 -0.128 0.000 0.907 220 R CA 0.944 56.907 56.100 -0.228 0.000 1.063 220 R CB 1.440 31.455 30.300 -0.476 0.000 1.134 220 R HN 0.366 nan 8.270 nan 0.000 0.529 221 G N -0.758 108.071 108.800 0.049 0.000 2.738 221 G HA2 -0.193 3.747 3.960 -0.033 0.000 0.195 221 G HA3 -0.193 3.747 3.960 -0.033 0.000 0.195 221 G C 0.756 175.890 174.900 0.390 0.000 1.001 221 G CA -0.287 44.944 45.100 0.217 0.000 0.759 221 G HN 0.286 nan 8.290 nan 0.000 0.494 222 W N 1.292 122.772 121.300 0.299 0.000 2.374 222 W HA 0.187 4.824 4.660 -0.038 0.000 0.288 222 W C 2.352 179.077 176.519 0.342 0.000 1.218 222 W CA 1.329 58.892 57.345 0.364 0.000 1.245 222 W CB 0.173 29.778 29.460 0.243 0.000 1.126 222 W HN 0.328 nan 8.180 nan 0.000 0.545 223 E N -0.153 120.318 120.200 0.452 0.000 2.110 223 E HA -0.265 4.065 4.350 -0.033 0.000 0.193 223 E C 1.930 178.669 176.600 0.231 0.000 0.988 223 E CA 1.312 57.881 56.400 0.282 0.000 0.804 223 E CB -0.423 29.392 29.700 0.191 0.000 0.745 223 E HN 0.337 nan 8.360 nan 0.000 0.458 224 Q N -0.832 119.090 119.800 0.203 0.000 2.172 224 Q HA -0.126 4.194 4.340 -0.033 0.000 0.200 224 Q C 1.721 177.850 176.000 0.214 0.000 0.964 224 Q CA 0.819 56.622 55.803 -0.001 0.000 0.855 224 Q CB -0.047 28.402 28.738 -0.481 0.000 0.918 224 Q HN 0.312 nan 8.270 nan 0.000 0.444 225 F N 0.925 121.164 119.950 0.481 0.000 2.128 225 F HA -0.137 4.371 4.527 -0.033 0.000 0.295 225 F C 2.347 178.440 175.800 0.489 0.000 1.100 225 F CA 1.977 60.383 58.000 0.676 0.000 1.260 225 F CB -0.625 38.989 39.000 1.023 0.000 1.009 225 F HN 0.138 nan 8.300 nan 0.000 0.476 226 T N -2.950 111.807 114.554 0.339 0.000 2.995 226 T HA -0.113 4.217 4.350 -0.033 0.000 0.269 226 T C 1.572 176.299 174.700 0.045 0.000 1.091 226 T CA 1.277 63.426 62.100 0.081 0.000 1.128 226 T CB -0.487 68.421 68.868 0.066 0.000 0.891 226 T HN 0.141 nan 8.240 nan 0.000 0.492 227 D N 1.757 122.207 120.400 0.083 0.000 2.149 227 D HA 0.167 4.787 4.640 -0.033 0.000 0.201 227 D C 2.396 178.722 176.300 0.044 0.000 0.972 227 D CA 1.179 55.208 54.000 0.048 0.000 0.835 227 D CB -0.495 40.325 40.800 0.035 0.000 0.966 227 D HN 0.539 nan 8.370 nan 0.000 0.476 228 A N 0.279 123.126 122.820 0.045 0.000 1.930 228 A HA -0.109 4.191 4.320 -0.033 0.000 0.217 228 A C 2.433 180.068 177.584 0.084 0.000 1.175 228 A CA 1.042 53.114 52.037 0.059 0.000 0.627 228 A CB -0.544 18.497 19.000 0.067 0.000 0.815 228 A HN 0.143 nan 8.150 nan 0.000 0.443 229 V N -0.557 119.373 119.914 0.027 0.000 2.307 229 V HA -0.197 3.903 4.120 -0.033 0.000 0.245 229 V C 2.540 178.768 176.094 0.224 0.000 1.045 229 V CA 1.910 64.299 62.300 0.149 0.000 1.024 229 V CB -0.764 31.138 31.823 0.133 0.000 0.651 229 V HN 0.353 nan 8.190 nan 0.000 0.449 230 V N -0.283 119.725 119.914 0.157 0.000 2.427 230 V HA -0.234 3.866 4.120 -0.033 0.000 0.248 230 V C 2.681 178.844 176.094 0.114 0.000 1.051 230 V CA 2.290 64.697 62.300 0.178 0.000 1.048 230 V CB -0.541 31.338 31.823 0.093 0.000 0.666 230 V HN 0.614 nan 8.190 nan 0.000 0.456 231 S N -1.497 114.251 115.700 0.081 0.000 2.368 231 S HA -0.264 4.187 4.470 -0.033 0.000 0.225 231 S C 1.671 176.304 174.600 0.056 0.000 1.030 231 S CA 1.840 60.064 58.200 0.040 0.000 0.999 231 S CB -0.453 62.771 63.200 0.039 0.000 0.844 231 S HN 0.710 nan 8.310 nan 0.000 0.459 232 W N 1.768 123.062 121.300 -0.010 0.000 2.355 232 W HA -0.029 4.610 4.660 -0.036 0.000 0.309 232 W C 1.906 178.399 176.519 -0.043 0.000 1.206 232 W CA 1.485 58.810 57.345 -0.034 0.000 1.284 232 W CB -0.441 28.995 29.460 -0.040 0.000 1.145 232 W HN 0.278 nan 8.180 nan 0.000 0.502 233 L N 0.463 121.841 121.223 0.259 0.000 2.083 233 L HA -0.256 4.064 4.340 -0.033 0.000 0.209 233 L C 2.296 179.155 176.870 -0.019 0.000 1.083 233 L CA 1.832 56.761 54.840 0.149 0.000 0.752 233 L CB -1.143 41.053 42.059 0.227 0.000 0.899 233 L HN 0.142 nan 8.230 nan 0.000 0.433 234 N N -0.529 118.154 118.700 -0.029 0.000 2.120 234 N HA -0.222 4.499 4.740 -0.033 0.000 0.188 234 N C 1.964 177.504 175.510 0.050 0.000 1.024 234 N CA 1.367 54.373 53.050 -0.073 0.000 0.852 234 N CB 0.069 38.488 38.487 -0.113 0.000 1.003 234 N HN 0.215 nan 8.380 nan 0.000 0.424 235 Q N -0.422 119.300 119.800 -0.130 0.000 2.096 235 Q HA 0.041 4.361 4.340 -0.033 0.000 0.197 235 Q C 0.705 176.515 176.000 -0.317 0.000 0.964 235 Q CA 1.095 56.772 55.803 -0.210 0.000 0.838 235 Q CB -0.104 28.473 28.738 -0.269 0.000 0.906 235 Q HN 0.528 nan 8.270 nan 0.000 0.444 236 N N -0.570 117.791 118.700 -0.566 0.000 2.280 236 N HA 0.056 4.777 4.740 -0.033 0.000 0.192 236 N C -0.554 174.740 175.510 -0.360 0.000 1.109 236 N CA -0.048 52.614 53.050 -0.646 0.000 0.855 236 N CB 0.838 38.483 38.487 -1.404 0.000 0.974 236 N HN -0.097 nan 8.380 nan 0.000 0.482 237 S N -0.671 114.934 115.700 -0.158 0.000 2.667 237 S HA 0.434 4.884 4.470 -0.033 0.000 0.292 237 S C -1.115 173.546 174.600 0.103 0.000 1.126 237 S CA -0.954 57.247 58.200 0.001 0.000 0.881 237 S CB 2.098 65.336 63.200 0.065 0.000 1.132 237 S HN 0.090 nan 8.310 nan 0.000 0.492 238 N N -0.149 118.584 118.700 0.056 0.000 2.336 238 N HA 0.431 5.151 4.740 -0.033 0.000 0.290 238 N C -0.065 175.417 175.510 -0.046 0.000 1.058 238 N CA 0.377 53.372 53.050 -0.092 0.000 0.865 238 N CB 1.837 40.258 38.487 -0.111 0.000 1.581 238 N HN 1.047 nan 8.380 nan 0.000 0.480 239 G N 2.185 110.895 108.800 -0.150 0.000 2.182 239 G HA2 -0.222 3.718 3.960 -0.033 0.000 0.248 239 G HA3 -0.222 3.718 3.960 -0.033 0.000 0.248 239 G C -0.056 174.930 174.900 0.143 0.000 1.042 239 G CA 0.193 45.274 45.100 -0.032 0.000 0.775 239 G HN 0.441 nan 8.290 nan 0.000 0.501 240 L N -0.590 120.849 121.223 0.359 0.000 2.439 240 L HA 0.570 4.890 4.340 -0.033 0.000 0.261 240 L C 0.725 177.705 176.870 0.183 0.000 1.153 240 L CA -0.958 53.991 54.840 0.181 0.000 0.808 240 L CB 1.404 43.452 42.059 -0.018 0.000 1.126 240 L HN -0.042 nan 8.230 nan 0.000 0.460 241 V N 2.094 122.015 119.914 0.011 0.000 2.334 241 V HA 0.307 4.407 4.120 -0.033 0.000 0.281 241 V C -0.516 175.521 176.094 -0.094 0.000 1.016 241 V CA -0.366 61.979 62.300 0.075 0.000 0.832 241 V CB 0.906 32.766 31.823 0.062 0.000 0.999 241 V HN 0.334 nan 8.190 nan 0.000 0.439 242 F N 5.292 125.232 119.950 -0.016 0.000 2.405 242 F HA 0.549 5.063 4.527 -0.022 0.000 0.355 242 F C -0.109 175.625 175.800 -0.110 0.000 1.121 242 F CA -0.709 57.251 58.000 -0.066 0.000 1.112 242 F CB 1.451 40.414 39.000 -0.062 0.000 1.126 242 F HN 0.218 nan 8.300 nan 0.000 0.481 243 L N 5.499 126.692 121.223 -0.051 0.000 2.283 243 L HA 0.363 4.683 4.340 -0.033 0.000 0.281 243 L C -0.502 176.233 176.870 -0.225 0.000 1.033 243 L CA -0.330 54.401 54.840 -0.183 0.000 0.848 243 L CB 0.690 42.505 42.059 -0.407 0.000 1.226 243 L HN 0.445 nan 8.230 nan 0.000 0.429 244 L N 3.236 124.485 121.223 0.043 0.000 2.270 244 L HA 0.292 4.612 4.340 -0.033 0.000 0.286 244 L C -0.900 176.183 176.870 0.355 0.000 1.059 244 L CA -0.441 54.473 54.840 0.123 0.000 0.839 244 L CB 0.381 42.514 42.059 0.123 0.000 1.221 244 L HN 0.479 nan 8.230 nan 0.000 0.431 245 W N 3.690 125.074 121.300 0.140 0.000 2.311 245 W HA 0.629 5.263 4.660 -0.043 0.000 0.317 245 W C 0.754 177.369 176.519 0.160 0.000 1.065 245 W CA -0.756 56.654 57.345 0.108 0.000 1.364 245 W CB 0.843 30.308 29.460 0.008 0.000 1.233 245 W HN 0.667 nan 8.180 nan 0.000 0.409 246 G N 1.324 110.329 108.800 0.341 0.000 2.629 246 G HA2 -0.163 3.777 3.960 -0.033 0.000 0.686 246 G HA3 -0.163 3.777 3.960 -0.033 0.000 0.686 246 G C 0.668 175.681 174.900 0.189 0.000 1.232 246 G CA -0.445 44.830 45.100 0.292 0.000 0.803 246 G HN 0.248 nan 8.290 nan 0.000 0.638 247 S N -0.185 115.577 115.700 0.103 0.000 2.359 247 S HA -0.160 4.290 4.470 -0.033 0.000 0.224 247 S C 1.920 176.462 174.600 -0.097 0.000 1.035 247 S CA 2.478 60.648 58.200 -0.050 0.000 1.018 247 S CB -0.358 62.725 63.200 -0.194 0.000 0.876 247 S HN 0.560 nan 8.310 nan 0.000 0.448 248 Y N 1.446 121.781 120.300 0.059 0.000 2.293 248 Y HA 0.014 4.566 4.550 0.003 0.000 0.291 248 Y C 2.600 178.533 175.900 0.054 0.000 1.137 248 Y CA 0.629 58.758 58.100 0.048 0.000 1.202 248 Y CB -0.573 37.909 38.460 0.036 0.000 0.990 248 Y HN 0.278 nan 8.280 nan 0.000 0.537 249 A N -0.243 122.709 122.820 0.220 0.000 1.968 249 A HA -0.193 4.107 4.320 -0.033 0.000 0.217 249 A C 1.982 179.627 177.584 0.101 0.000 1.169 249 A CA 1.271 53.399 52.037 0.152 0.000 0.638 249 A CB -0.527 18.582 19.000 0.183 0.000 0.812 249 A HN 0.489 nan 8.150 nan 0.000 0.446 250 Q N -0.288 119.566 119.800 0.090 0.000 2.364 250 Q HA -0.075 4.245 4.340 -0.033 0.000 0.207 250 Q C 1.589 177.594 176.000 0.009 0.000 0.970 250 Q CA 0.993 56.825 55.803 0.048 0.000 0.888 250 Q CB -0.095 28.668 28.738 0.043 0.000 0.951 250 Q HN 0.617 nan 8.270 nan 0.000 0.469 251 K N 0.505 120.910 120.400 0.008 0.000 2.283 251 K HA -0.089 4.211 4.320 -0.033 0.000 0.202 251 K C 1.305 177.901 176.600 -0.007 0.000 1.048 251 K CA 0.760 57.043 56.287 -0.005 0.000 0.948 251 K CB 0.142 32.650 32.500 0.013 0.000 0.742 251 K HN 0.090 nan 8.250 nan 0.000 0.458 252 K N 0.041 120.437 120.400 -0.005 0.000 2.444 252 K HA 0.021 4.321 4.320 -0.033 0.000 0.193 252 K C 1.832 178.374 176.600 -0.095 0.000 1.024 252 K CA 0.271 56.535 56.287 -0.038 0.000 1.077 252 K CB 0.440 32.927 32.500 -0.021 0.000 0.833 252 K HN 0.198 nan 8.250 nan 0.000 0.517 253 G N 1.839 110.593 108.800 -0.076 0.000 2.442 253 G HA2 -0.277 3.664 3.960 -0.033 0.000 0.219 253 G HA3 -0.277 3.664 3.960 -0.033 0.000 0.219 253 G C 1.512 176.345 174.900 -0.111 0.000 1.141 253 G CA 1.144 46.184 45.100 -0.100 0.000 0.763 253 G HN 0.400 nan 8.290 nan 0.000 0.554 254 S N 0.161 115.812 115.700 -0.081 0.000 2.603 254 S HA 0.413 4.863 4.470 -0.033 0.000 0.229 254 S C 1.978 176.526 174.600 -0.085 0.000 0.972 254 S CA 0.912 59.069 58.200 -0.072 0.000 0.935 254 S CB 0.198 63.369 63.200 -0.049 0.000 0.769 254 S HN 0.525 nan 8.310 nan 0.000 0.536 255 A N 0.563 123.315 122.820 -0.114 0.000 2.308 255 A HA 0.564 4.864 4.320 -0.033 0.000 0.217 255 A C 0.469 177.941 177.584 -0.186 0.000 1.216 255 A CA -0.284 51.681 52.037 -0.120 0.000 0.864 255 A CB -0.142 18.799 19.000 -0.098 0.000 0.902 255 A HN 0.547 nan 8.150 nan 0.000 0.499 256 I N 0.112 120.537 120.570 -0.242 0.000 2.433 256 I HA 0.222 4.372 4.170 -0.033 0.000 0.292 256 I C -0.779 175.246 176.117 -0.153 0.000 1.001 256 I CA -0.791 60.318 61.300 -0.320 0.000 1.119 256 I CB 1.858 39.476 38.000 -0.638 0.000 1.289 256 I HN -0.014 nan 8.210 nan 0.000 0.438 257 D N 6.180 126.552 120.400 -0.048 0.000 2.338 257 D HA 0.064 4.684 4.640 -0.033 0.000 0.255 257 D C 0.971 177.261 176.300 -0.018 0.000 1.237 257 D CA -0.146 53.842 54.000 -0.020 0.000 0.883 257 D CB 0.934 41.733 40.800 -0.001 0.000 1.087 257 D HN 0.357 nan 8.370 nan 0.000 0.485 258 R N 3.278 123.751 120.500 -0.045 0.000 2.285 258 R HA -0.038 4.282 4.340 -0.033 0.000 0.213 258 R C 1.122 177.392 176.300 -0.050 0.000 1.068 258 R CA 0.451 56.529 56.100 -0.037 0.000 1.004 258 R CB 0.097 30.379 30.300 -0.030 0.000 0.873 258 R HN 0.405 nan 8.270 nan 0.000 0.467 259 K N 0.028 120.384 120.400 -0.074 0.000 2.334 259 K HA 0.137 4.437 4.320 -0.033 0.000 0.195 259 K C 1.723 178.221 176.600 -0.170 0.000 1.045 259 K CA 0.367 56.596 56.287 -0.096 0.000 1.004 259 K CB 0.457 32.913 32.500 -0.073 0.000 0.837 259 K HN 0.103 nan 8.250 nan 0.000 0.510 260 R N -0.440 119.925 120.500 -0.225 0.000 2.237 260 R HA 0.118 4.438 4.340 -0.033 0.000 0.195 260 R C 0.339 176.252 176.300 -0.645 0.000 0.956 260 R CA 0.378 56.236 56.100 -0.404 0.000 1.029 260 R CB 0.482 30.523 30.300 -0.431 0.000 0.972 260 R HN 0.155 nan 8.270 nan 0.000 0.493 261 H N -0.842 118.126 119.070 -0.172 0.000 2.894 261 H HA 0.317 4.852 4.556 -0.035 0.000 0.368 261 H C -0.663 174.542 175.328 -0.206 0.000 1.181 261 H CA -0.715 55.253 56.048 -0.133 0.000 1.146 261 H CB 1.510 31.347 29.762 0.124 0.000 1.839 261 H HN 0.011 nan 8.280 nan 0.000 0.557 262 H N 1.136 120.352 119.070 0.244 0.000 2.519 262 H HA 0.260 4.795 4.556 -0.035 0.000 0.316 262 H C -0.402 175.021 175.328 0.158 0.000 1.065 262 H CA -0.424 55.703 56.048 0.132 0.000 1.264 262 H CB 1.316 31.120 29.762 0.071 0.000 1.413 262 H HN 0.126 nan 8.280 nan 0.000 0.465 263 V N 5.877 125.905 119.914 0.190 0.000 2.357 263 V HA 0.136 4.236 4.120 -0.033 0.000 0.284 263 V C -0.198 175.923 176.094 0.046 0.000 1.018 263 V CA -0.689 61.681 62.300 0.117 0.000 0.841 263 V CB 1.359 33.199 31.823 0.028 0.000 0.991 263 V HN 0.395 nan 8.190 nan 0.000 0.437 264 L N 5.488 126.701 121.223 -0.018 0.000 2.296 264 L HA 0.577 4.897 4.340 -0.033 0.000 0.286 264 L C 0.004 176.884 176.870 0.017 0.000 1.023 264 L CA 0.146 54.888 54.840 -0.163 0.000 0.812 264 L CB 1.640 43.334 42.059 -0.608 0.000 1.223 264 L HN 0.653 nan 8.230 nan 0.000 0.421 265 Q N 1.880 121.774 119.800 0.156 0.000 2.337 265 Q HA 0.758 5.078 4.340 -0.033 0.000 0.270 265 Q C -0.706 175.480 176.000 0.309 0.000 1.043 265 Q CA -0.554 55.404 55.803 0.257 0.000 0.794 265 Q CB 3.001 31.820 28.738 0.134 0.000 1.281 265 Q HN 0.611 nan 8.270 nan 0.000 0.446 266 T N -0.225 114.520 114.554 0.318 0.000 2.731 266 T HA 0.702 5.032 4.350 -0.033 0.000 0.300 266 T C -1.391 173.362 174.700 0.088 0.000 1.283 266 T CA -0.230 61.935 62.100 0.108 0.000 1.005 266 T CB 1.373 70.144 68.868 -0.160 0.000 1.420 266 T HN 0.658 nan 8.240 nan 0.000 0.503 267 A N 1.519 124.333 122.820 -0.010 0.000 2.366 267 A HA 0.415 4.716 4.320 -0.033 0.000 0.249 267 A C 0.254 177.799 177.584 -0.066 0.000 1.084 267 A CA -0.188 51.833 52.037 -0.027 0.000 0.794 267 A CB -0.203 18.727 19.000 -0.116 0.000 1.034 267 A HN 0.873 nan 8.150 nan 0.000 0.491 268 H N 2.599 121.600 119.070 -0.117 0.000 2.928 268 H HA 0.070 4.604 4.556 -0.038 0.000 0.338 268 H C -1.520 173.515 175.328 -0.489 0.000 1.047 268 H CA -0.911 55.040 56.048 -0.163 0.000 1.435 268 H CB 1.167 30.923 29.762 -0.010 0.000 1.428 268 H HN 0.354 nan 8.280 nan 0.000 0.590 269 P HA -0.111 nan 4.420 nan 0.000 0.231 269 P C 0.593 177.563 177.300 -0.549 0.000 1.158 269 P CA 0.328 62.619 63.100 -1.348 0.000 0.763 269 P CB 0.107 30.603 31.700 -2.007 0.000 0.805 270 S N 1.156 116.844 115.700 -0.020 0.000 2.558 270 S HA 0.055 4.505 4.470 -0.033 0.000 0.288 270 S C -1.260 173.322 174.600 -0.031 0.000 1.318 270 S CA -0.869 57.382 58.200 0.085 0.000 1.056 270 S CB 0.145 63.453 63.200 0.181 0.000 0.853 270 S HN -0.076 nan 8.310 nan 0.000 0.505 271 P HA -0.094 nan 4.420 nan 0.000 0.218 271 P C 0.962 178.346 177.300 0.140 0.000 1.146 271 P CA 1.173 64.309 63.100 0.060 0.000 0.813 271 P CB 0.015 31.763 31.700 0.080 0.000 0.778 272 L N -1.604 119.681 121.223 0.103 0.000 2.551 272 L HA -0.030 4.290 4.340 -0.033 0.000 0.228 272 L C 1.479 178.372 176.870 0.038 0.000 1.153 272 L CA 1.366 56.288 54.840 0.137 0.000 0.851 272 L CB -0.488 41.615 42.059 0.074 0.000 0.959 272 L HN 0.152 nan 8.230 nan 0.000 0.451 273 S N -4.246 111.371 115.700 -0.138 0.000 2.661 273 S HA 0.002 4.452 4.470 -0.033 0.000 0.275 273 S C 1.262 175.546 174.600 -0.526 0.000 1.075 273 S CA 0.114 58.071 58.200 -0.404 0.000 1.251 273 S CB 0.022 63.114 63.200 -0.180 0.000 1.167 273 S HN -0.020 nan 8.310 nan 0.000 0.648 274 V N 2.898 122.587 119.914 -0.375 0.000 2.370 274 V HA -0.242 3.858 4.120 -0.033 0.000 0.252 274 V C 2.174 178.058 176.094 -0.350 0.000 1.068 274 V CA 2.532 64.564 62.300 -0.446 0.000 1.061 274 V CB -0.866 30.582 31.823 -0.625 0.000 0.656 274 V HN 0.830 nan 8.190 nan 0.000 0.455 275 Y N -0.102 120.125 120.300 -0.120 0.000 2.616 275 Y HA 0.129 4.663 4.550 -0.027 0.000 0.296 275 Y C 2.085 177.991 175.900 0.010 0.000 1.154 275 Y CA 0.433 58.539 58.100 0.010 0.000 1.325 275 Y CB -0.687 37.805 38.460 0.054 0.000 1.007 275 Y HN 0.117 nan 8.280 nan 0.000 0.542 276 R N 0.739 121.016 120.500 -0.371 0.000 2.363 276 R HA 0.289 4.609 4.340 -0.033 0.000 0.236 276 R C 0.983 177.217 176.300 -0.111 0.000 0.966 276 R CA 0.581 56.547 56.100 -0.223 0.000 1.100 276 R CB 0.112 30.219 30.300 -0.321 0.000 1.125 276 R HN 0.714 nan 8.270 nan 0.000 0.514 277 G N -0.213 108.536 108.800 -0.084 0.000 2.813 277 G HA2 -0.276 3.664 3.960 -0.033 0.000 0.194 277 G HA3 -0.276 3.664 3.960 -0.033 0.000 0.194 277 G C 0.499 175.306 174.900 -0.154 0.000 1.010 277 G CA -0.408 44.641 45.100 -0.085 0.000 0.771 277 G HN 0.272 nan 8.290 nan 0.000 0.485 278 F N 1.701 121.447 119.950 -0.340 0.000 2.102 278 F HA 0.355 4.859 4.527 -0.038 0.000 0.298 278 F C 1.131 176.755 175.800 -0.293 0.000 1.105 278 F CA 0.827 58.533 58.000 -0.489 0.000 1.239 278 F CB -0.149 38.448 39.000 -0.672 0.000 0.991 278 F HN 0.091 nan 8.300 nan 0.000 0.474 279 F N 0.707 120.571 119.950 -0.143 0.000 2.502 279 F HA 0.307 4.816 4.527 -0.030 0.000 0.371 279 F C 1.346 177.029 175.800 -0.195 0.000 1.083 279 F CA 0.289 58.195 58.000 -0.157 0.000 1.174 279 F CB 0.189 39.182 39.000 -0.011 0.000 1.096 279 F HN 0.301 nan 8.300 nan 0.000 0.545 280 G N 1.400 110.170 108.800 -0.049 0.000 2.179 280 G HA2 -0.360 3.580 3.960 -0.033 0.000 0.220 280 G HA3 -0.360 3.580 3.960 -0.033 0.000 0.220 280 G C 1.064 175.863 174.900 -0.168 0.000 0.990 280 G CA 0.054 45.101 45.100 -0.090 0.000 0.646 280 G HN 0.893 nan 8.290 nan 0.000 0.517 281 C N 0.187 119.286 119.300 -0.336 0.000 2.432 281 C HA 0.337 4.778 4.460 -0.033 0.000 0.280 281 C C 1.908 176.749 174.990 -0.249 0.000 1.353 281 C CA 1.122 59.896 59.018 -0.407 0.000 1.766 281 C CB -0.937 26.270 27.740 -0.889 0.000 1.924 281 C HN 0.808 nan 8.230 nan 0.000 0.509 282 R N -0.297 120.049 120.500 -0.256 0.000 3.516 282 R HA -0.208 4.113 4.340 -0.033 0.000 0.271 282 R C 0.408 176.667 176.300 -0.068 0.000 1.098 282 R CA 0.830 56.861 56.100 -0.116 0.000 0.732 282 R CB -2.427 27.841 30.300 -0.053 0.000 1.152 282 R HN 0.695 nan 8.270 nan 0.000 0.455 283 H N -0.632 118.179 119.070 -0.432 0.000 2.456 283 H HA -0.074 4.460 4.556 -0.038 0.000 0.296 283 H C 1.634 176.620 175.328 -0.571 0.000 1.079 283 H CA 1.700 57.447 56.048 -0.502 0.000 1.322 283 H CB -0.158 29.262 29.762 -0.571 0.000 1.388 283 H HN 0.362 nan 8.280 nan 0.000 0.538 284 F N 0.165 119.954 119.950 -0.268 0.000 2.163 284 F HA -0.125 4.385 4.527 -0.028 0.000 0.297 284 F C 2.716 178.457 175.800 -0.097 0.000 1.094 284 F CA 1.047 58.705 58.000 -0.571 0.000 1.290 284 F CB -0.487 37.769 39.000 -1.241 0.000 1.017 284 F HN 0.121 nan 8.300 nan 0.000 0.483 285 S N 0.150 115.906 115.700 0.093 0.000 2.387 285 S HA -0.110 4.341 4.470 -0.033 0.000 0.226 285 S C 1.828 176.479 174.600 0.085 0.000 1.026 285 S CA 0.655 58.928 58.200 0.121 0.000 0.972 285 S CB -0.487 62.754 63.200 0.068 0.000 0.814 285 S HN 0.323 nan 8.310 nan 0.000 0.477 286 K N 0.891 121.307 120.400 0.025 0.000 2.097 286 K HA -0.030 4.270 4.320 -0.033 0.000 0.206 286 K C 2.304 178.892 176.600 -0.019 0.000 1.049 286 K CA 1.664 57.940 56.287 -0.019 0.000 0.933 286 K CB -0.558 31.907 32.500 -0.057 0.000 0.717 286 K HN 0.394 nan 8.250 nan 0.000 0.442 287 T N 1.401 115.972 114.554 0.029 0.000 2.708 287 T HA -0.103 4.227 4.350 -0.033 0.000 0.266 287 T C 1.538 176.297 174.700 0.097 0.000 1.037 287 T CA 1.387 63.532 62.100 0.076 0.000 1.146 287 T CB -0.244 68.757 68.868 0.222 0.000 0.865 287 T HN 0.186 nan 8.240 nan 0.000 0.435 288 N N 0.950 119.750 118.700 0.167 0.000 2.223 288 N HA -0.047 4.673 4.740 -0.033 0.000 0.185 288 N C 1.881 177.424 175.510 0.054 0.000 1.016 288 N CA 0.899 54.019 53.050 0.117 0.000 0.863 288 N CB -0.189 38.406 38.487 0.180 0.000 0.983 288 N HN 0.567 nan 8.380 nan 0.000 0.429 289 E N 0.182 120.403 120.200 0.035 0.000 2.072 289 E HA 0.010 4.340 4.350 -0.033 0.000 0.190 289 E C 1.825 178.405 176.600 -0.034 0.000 0.982 289 E CA 0.513 56.913 56.400 0.000 0.000 0.803 289 E CB -0.031 29.662 29.700 -0.012 0.000 0.755 289 E HN 0.260 nan 8.360 nan 0.000 0.453 290 L N 0.463 121.640 121.223 -0.076 0.000 2.217 290 L HA -0.145 4.175 4.340 -0.033 0.000 0.211 290 L C 2.118 178.976 176.870 -0.021 0.000 1.107 290 L CA 0.173 54.922 54.840 -0.152 0.000 0.783 290 L CB -0.097 41.749 42.059 -0.355 0.000 0.919 290 L HN 0.158 nan 8.230 nan 0.000 0.442 291 L N -0.520 120.710 121.223 0.011 0.000 2.072 291 L HA -0.155 4.166 4.340 -0.033 0.000 0.205 291 L C 2.527 179.411 176.870 0.024 0.000 1.079 291 L CA 1.691 56.550 54.840 0.031 0.000 0.752 291 L CB -0.715 41.353 42.059 0.016 0.000 0.906 291 L HN 0.261 nan 8.230 nan 0.000 0.436 292 Q N -0.987 118.822 119.800 0.014 0.000 2.291 292 Q HA -0.189 4.131 4.340 -0.033 0.000 0.205 292 Q C 1.932 177.940 176.000 0.014 0.000 0.970 292 Q CA 1.012 56.823 55.803 0.013 0.000 0.876 292 Q CB 0.033 28.778 28.738 0.012 0.000 0.935 292 Q HN 0.440 nan 8.270 nan 0.000 0.455 293 K N -0.409 119.999 120.400 0.015 0.000 2.296 293 K HA 0.047 4.347 4.320 -0.033 0.000 0.200 293 K C 1.572 178.195 176.600 0.039 0.000 1.048 293 K CA 0.661 56.961 56.287 0.021 0.000 0.966 293 K CB 0.379 32.886 32.500 0.011 0.000 0.754 293 K HN -0.078 nan 8.250 nan 0.000 0.466 294 S N -0.464 115.266 115.700 0.050 0.000 2.575 294 S HA 0.113 4.563 4.470 -0.033 0.000 0.215 294 S C 1.003 175.618 174.600 0.026 0.000 0.966 294 S CA 0.490 58.719 58.200 0.049 0.000 0.911 294 S CB 0.863 64.107 63.200 0.072 0.000 0.780 294 S HN 0.561 nan 8.310 nan 0.000 0.514 295 G N 1.858 110.670 108.800 0.021 0.000 2.159 295 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.256 295 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.256 295 G C -0.080 174.827 174.900 0.012 0.000 0.977 295 G CA -0.007 45.101 45.100 0.013 0.000 0.652 295 G HN 0.463 nan 8.290 nan 0.000 0.531 296 K N 0.072 120.480 120.400 0.014 0.000 2.090 296 K HA 0.504 4.804 4.320 -0.033 0.000 0.249 296 K C 0.424 177.025 176.600 0.002 0.000 0.995 296 K CA -0.773 55.519 56.287 0.009 0.000 0.914 296 K CB 1.281 33.788 32.500 0.011 0.000 1.057 296 K HN 0.093 nan 8.250 nan 0.000 0.462 297 K N 2.936 123.333 120.400 -0.005 0.000 2.350 297 K HA 0.149 4.449 4.320 -0.033 0.000 0.279 297 K C -2.144 174.436 176.600 -0.033 0.000 1.027 297 K CA -1.534 54.745 56.287 -0.013 0.000 0.969 297 K CB 0.573 33.066 32.500 -0.013 0.000 0.954 297 K HN 0.341 nan 8.250 nan 0.000 0.474 298 P HA 0.089 nan 4.420 nan 0.000 0.274 298 P C -0.390 176.819 177.300 -0.152 0.000 1.246 298 P CA -0.399 62.663 63.100 -0.064 0.000 0.795 298 P CB 0.633 32.321 31.700 -0.021 0.000 1.006 299 I N 1.632 122.021 120.570 -0.301 0.000 2.371 299 I HA 0.118 4.268 4.170 -0.033 0.000 0.290 299 I C 0.720 176.461 176.117 -0.627 0.000 1.028 299 I CA -0.163 60.781 61.300 -0.593 0.000 1.345 299 I CB -0.019 37.270 38.000 -1.184 0.000 1.407 299 I HN 0.310 nan 8.210 nan 0.000 0.501 300 D N 6.088 126.274 120.400 -0.355 0.000 2.393 300 D HA 0.074 4.694 4.640 -0.033 0.000 0.232 300 D C 0.664 176.925 176.300 -0.065 0.000 1.192 300 D CA -0.258 53.669 54.000 -0.123 0.000 0.882 300 D CB 0.353 41.156 40.800 0.006 0.000 1.038 300 D HN 0.376 nan 8.370 nan 0.000 0.499 301 W N 2.871 124.252 121.300 0.135 0.000 2.595 301 W HA 0.046 4.686 4.660 -0.034 0.000 0.257 301 W C 2.212 179.129 176.519 0.663 0.000 1.267 301 W CA -0.137 57.327 57.345 0.199 0.000 1.300 301 W CB 0.236 29.643 29.460 -0.089 0.000 1.120 301 W HN 0.356 nan 8.180 nan 0.000 0.618 302 K N 1.102 121.886 120.400 0.640 0.000 2.400 302 K HA -0.054 4.246 4.320 -0.033 0.000 0.194 302 K C 0.495 177.277 176.600 0.304 0.000 1.033 302 K CA 0.225 56.783 56.287 0.451 0.000 1.021 302 K CB 0.063 32.711 32.500 0.246 0.000 0.808 302 K HN -0.045 nan 8.250 nan 0.000 0.505 303 E N 1.850 122.244 120.200 0.323 0.000 1.775 303 E HA 0.078 4.409 4.350 -0.033 0.000 0.266 303 E C -0.930 175.832 176.600 0.271 0.000 1.191 303 E CA -0.123 56.418 56.400 0.235 0.000 1.048 303 E CB -0.026 29.784 29.700 0.182 0.000 1.081 303 E HN 0.199 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.351 121.223 0.213 0.000 2.949 304 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 304 L CA 0.000 54.956 54.840 0.193 0.000 0.813 304 L CB 0.000 42.142 42.059 0.139 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502