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 2za9_1_A DATA FIRST_RESID 81 DATA SEQUENCE PAAAPGKNFD LSHWKLQLPD ANTTEISSAN LGLGYTSQYF YTDTDGAMTF DATA SEQUENCE WAPTTGGTTA cSSYPRSELR EMLDPSNSKV NWGWQGTHTM KLSGKTVQLP DATA SEQUENCE SSGKIIVAQI HGIMDDGTcA PPLVKAVFQD GQLDMQVKQN SDGTGSDVHN DATA SEQUENCE YFTGIKLGDL YNMEIRVTDG VAYVTMNGDT RSVDFVGKDA GWKNLKYYFK DATA SEQUENCE AGNYVQDNTS TGGSAIAKLY SLSVSHS 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 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P C 0.000 177.280 177.300 -0.033 0.000 1.155 81 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 81 P CB 0.000 31.670 31.700 -0.049 0.000 0.726 82 A N 1.673 124.474 122.820 -0.032 0.000 2.577 82 A HA 0.467 4.846 4.320 0.098 0.000 0.233 82 A C 0.867 178.436 177.584 -0.024 0.000 1.076 82 A CA 0.492 52.514 52.037 -0.025 0.000 0.767 82 A CB -0.347 18.640 19.000 -0.022 0.000 1.017 82 A HN 0.963 nan 8.150 nan 0.000 0.511 83 A N 0.713 123.521 122.820 -0.020 0.000 2.498 83 A HA 0.520 4.899 4.320 0.098 0.000 0.239 83 A C 0.928 178.504 177.584 -0.014 0.000 1.068 83 A CA 0.255 52.285 52.037 -0.012 0.000 0.766 83 A CB -0.475 18.519 19.000 -0.009 0.000 1.003 83 A HN 2.248 nan 8.150 nan 0.000 0.497 84 A N 3.475 126.294 122.820 -0.003 0.000 2.366 84 A HA 0.525 4.904 4.320 0.098 0.000 0.249 84 A C -1.354 176.232 177.584 0.004 0.000 1.084 84 A CA -0.988 51.039 52.037 -0.016 0.000 0.794 84 A CB -0.332 18.682 19.000 0.023 0.000 1.034 84 A HN 0.598 nan 8.150 nan 0.000 0.491 85 P HA -0.072 nan 4.420 nan 0.000 0.220 85 P C 1.360 178.806 177.300 0.244 0.000 1.148 85 P CA 1.746 64.839 63.100 -0.011 0.000 0.803 85 P CB 0.139 31.502 31.700 -0.562 0.000 0.782 86 G N -0.824 108.135 108.800 0.264 0.000 2.744 86 G HA2 -0.123 3.896 3.960 0.098 0.000 0.211 86 G HA3 -0.123 3.896 3.960 0.098 0.000 0.211 86 G C 1.470 176.488 174.900 0.197 0.000 1.143 86 G CA 0.271 45.541 45.100 0.284 0.000 0.788 86 G HN 0.172 nan 8.290 nan 0.000 0.534 87 K N 0.674 121.160 120.400 0.144 0.000 2.211 87 K HA 0.091 4.470 4.320 0.098 0.000 0.201 87 K C 1.870 178.495 176.600 0.042 0.000 1.052 87 K CA 0.182 56.519 56.287 0.084 0.000 0.973 87 K CB -0.118 32.416 32.500 0.055 0.000 0.766 87 K HN 0.162 nan 8.250 nan 0.000 0.466 88 N N 0.096 118.819 118.700 0.038 0.000 2.250 88 N HA -0.020 4.779 4.740 0.098 0.000 0.181 88 N C 0.304 175.621 175.510 -0.323 0.000 1.017 88 N CA 0.770 53.734 53.050 -0.144 0.000 0.866 88 N CB 0.103 38.475 38.487 -0.191 0.000 0.985 88 N HN 0.013 nan 8.380 nan 0.000 0.429 89 F N 0.523 120.497 119.950 0.039 0.000 2.523 89 F HA 0.253 4.838 4.527 0.096 0.000 0.329 89 F C 0.398 176.265 175.800 0.113 0.000 1.061 89 F CA -1.404 56.637 58.000 0.069 0.000 0.967 89 F CB 0.962 39.997 39.000 0.058 0.000 1.218 89 F HN -0.263 nan 8.300 nan 0.000 0.480 90 D N 2.164 122.758 120.400 0.324 0.000 2.365 90 D HA 0.252 4.951 4.640 0.098 0.000 0.237 90 D C -0.148 176.384 176.300 0.386 0.000 1.190 90 D CA 0.269 54.440 54.000 0.286 0.000 0.867 90 D CB 0.339 41.282 40.800 0.239 0.000 1.050 90 D HN 0.495 nan 8.370 nan 0.000 0.491 91 L N 2.994 124.429 121.223 0.353 0.000 3.066 91 L HA 0.077 4.476 4.340 0.098 0.000 0.265 91 L C 1.873 178.941 176.870 0.329 0.000 1.232 91 L CA -0.151 54.957 54.840 0.446 0.000 1.031 91 L CB 0.165 42.433 42.059 0.349 0.000 1.379 91 L HN 0.315 nan 8.230 nan 0.000 0.563 92 S N -1.757 114.060 115.700 0.195 0.000 2.447 92 S HA -0.114 4.415 4.470 0.098 0.000 0.233 92 S C 1.214 175.645 174.600 -0.282 0.000 1.006 92 S CA 0.756 58.936 58.200 -0.033 0.000 0.957 92 S CB -0.300 62.852 63.200 -0.080 0.000 0.773 92 S HN 0.466 nan 8.310 nan 0.000 0.507 93 H N -0.478 118.657 119.070 0.109 0.000 2.490 93 H HA 0.378 4.992 4.556 0.098 0.000 0.285 93 H C -1.289 173.895 175.328 -0.239 0.000 1.127 93 H CA -0.373 55.637 56.048 -0.064 0.000 0.993 93 H CB -0.188 29.503 29.762 -0.119 0.000 1.653 93 H HN 0.469 nan 8.280 nan 0.000 0.557 94 W N 1.665 123.036 121.300 0.118 0.000 3.033 94 W HA 0.340 5.066 4.660 0.110 0.000 0.336 94 W C -0.356 176.166 176.519 0.004 0.000 1.173 94 W CA -0.983 56.413 57.345 0.084 0.000 1.185 94 W CB 1.529 31.050 29.460 0.102 0.000 1.425 94 W HN -0.073 nan 8.180 nan 0.000 0.536 95 K N 0.855 121.391 120.400 0.227 0.000 2.295 95 K HA 0.912 5.291 4.320 0.098 0.000 0.239 95 K C -1.765 174.840 176.600 0.008 0.000 0.991 95 K CA -1.058 55.262 56.287 0.056 0.000 0.845 95 K CB 2.351 34.837 32.500 -0.023 0.000 1.197 95 K HN 0.449 nan 8.250 nan 0.000 0.441 96 L N 1.129 122.275 121.223 -0.129 0.000 2.333 96 L HA 0.327 4.726 4.340 0.098 0.000 0.280 96 L C -1.235 175.529 176.870 -0.177 0.000 1.004 96 L CA -0.098 54.618 54.840 -0.207 0.000 0.820 96 L CB 1.881 43.667 42.059 -0.455 0.000 1.247 96 L HN 0.704 nan 8.230 nan 0.000 0.416 97 Q N 5.043 124.766 119.800 -0.127 0.000 2.293 97 Q HA 0.639 5.038 4.340 0.098 0.000 0.261 97 Q C -1.283 174.650 176.000 -0.112 0.000 0.960 97 Q CA -0.524 55.205 55.803 -0.124 0.000 0.882 97 Q CB 2.435 31.103 28.738 -0.117 0.000 1.275 97 Q HN 0.613 nan 8.270 nan 0.000 0.445 98 L N 3.484 124.620 121.223 -0.145 0.000 2.322 98 L HA 0.518 4.917 4.340 0.098 0.000 0.269 98 L C -1.921 174.793 176.870 -0.262 0.000 1.012 98 L CA -1.995 52.714 54.840 -0.218 0.000 0.815 98 L CB 2.129 44.030 42.059 -0.263 0.000 1.295 98 L HN 0.526 nan 8.230 nan 0.000 0.438 99 P HA 0.096 nan 4.420 nan 0.000 0.257 99 P C -0.972 176.136 177.300 -0.319 0.000 1.737 99 P CA -0.282 62.644 63.100 -0.290 0.000 1.130 99 P CB -0.087 31.483 31.700 -0.217 0.000 1.572 100 D N -0.135 120.031 120.400 -0.390 0.000 2.393 100 D HA 0.070 4.769 4.640 0.098 0.000 0.246 100 D C 1.453 177.738 176.300 -0.025 0.000 1.275 100 D CA -0.369 53.563 54.000 -0.114 0.000 0.979 100 D CB 0.318 41.112 40.800 -0.011 0.000 1.101 100 D HN -0.055 nan 8.370 nan 0.000 0.505 101 A N 0.768 123.614 122.820 0.043 0.000 1.881 101 A HA -0.285 4.094 4.320 0.098 0.000 0.219 101 A C 1.571 179.160 177.584 0.008 0.000 1.215 101 A CA 1.819 53.876 52.037 0.034 0.000 0.648 101 A CB -0.815 18.216 19.000 0.052 0.000 0.832 101 A HN 0.634 nan 8.150 nan 0.000 0.455 102 N N 0.438 119.140 118.700 0.004 0.000 2.346 102 N HA 0.093 4.892 4.740 0.098 0.000 0.225 102 N C -0.269 175.222 175.510 -0.032 0.000 1.144 102 N CA 0.957 54.002 53.050 -0.009 0.000 0.837 102 N CB -0.615 37.872 38.487 0.000 0.000 1.069 102 N HN 0.580 nan 8.380 nan 0.000 0.487 103 T N -1.304 113.221 114.554 -0.049 0.000 2.429 103 T HA -0.204 4.205 4.350 0.098 0.000 0.508 103 T C 0.284 174.934 174.700 -0.083 0.000 0.811 103 T CA 0.402 62.455 62.100 -0.078 0.000 2.907 103 T CB -1.962 66.864 68.868 -0.070 0.000 1.522 103 T HN 0.143 nan 8.240 nan 0.000 0.389 104 T N 3.255 117.755 114.554 -0.091 0.000 2.904 104 T HA 0.398 4.807 4.350 0.098 0.000 0.290 104 T C 0.437 175.062 174.700 -0.125 0.000 1.018 104 T CA -0.728 61.318 62.100 -0.089 0.000 1.075 104 T CB 1.065 69.897 68.868 -0.061 0.000 0.986 104 T HN 0.659 nan 8.240 nan 0.000 0.523 105 E N 1.778 121.900 120.200 -0.129 0.000 2.185 105 E HA 0.313 4.722 4.350 0.098 0.000 0.261 105 E C -0.582 175.907 176.600 -0.186 0.000 0.879 105 E CA -0.708 55.600 56.400 -0.152 0.000 0.756 105 E CB 1.301 30.928 29.700 -0.121 0.000 1.152 105 E HN 0.370 nan 8.360 nan 0.000 0.416 106 I N 2.977 123.387 120.570 -0.267 0.000 2.352 106 I HA 0.056 4.285 4.170 0.098 0.000 0.290 106 I C 1.168 177.171 176.117 -0.190 0.000 1.036 106 I CA -0.241 60.865 61.300 -0.322 0.000 1.336 106 I CB 0.565 38.163 38.000 -0.670 0.000 1.407 106 I HN 0.450 nan 8.210 nan 0.000 0.497 107 S N 4.371 119.996 115.700 -0.125 0.000 2.596 107 S HA 0.116 4.645 4.470 0.098 0.000 0.260 107 S C 1.305 175.883 174.600 -0.036 0.000 1.336 107 S CA -0.315 57.843 58.200 -0.070 0.000 0.993 107 S CB 0.809 63.978 63.200 -0.051 0.000 0.923 107 S HN 0.611 nan 8.310 nan 0.000 0.567 108 S N 1.663 117.359 115.700 -0.007 0.000 2.374 108 S HA -0.148 4.381 4.470 0.098 0.000 0.227 108 S C 2.249 176.866 174.600 0.030 0.000 1.037 108 S CA 1.217 59.433 58.200 0.027 0.000 1.024 108 S CB -1.259 61.940 63.200 -0.002 0.000 0.861 108 S HN 0.958 nan 8.310 nan 0.000 0.456 109 A N 2.765 125.591 122.820 0.009 0.000 1.883 109 A HA -0.162 4.217 4.320 0.098 0.000 0.217 109 A C 2.046 179.657 177.584 0.045 0.000 1.186 109 A CA 1.558 53.607 52.037 0.020 0.000 0.624 109 A CB -0.675 18.329 19.000 0.007 0.000 0.822 109 A HN 0.482 nan 8.150 nan 0.000 0.444 110 N N -0.113 118.609 118.700 0.036 0.000 2.270 110 N HA -0.030 4.769 4.740 0.098 0.000 0.181 110 N C 1.747 177.340 175.510 0.139 0.000 1.016 110 N CA 1.069 54.159 53.050 0.067 0.000 0.870 110 N CB -0.282 38.213 38.487 0.014 0.000 0.979 110 N HN 0.486 nan 8.380 nan 0.000 0.431 111 L N 0.447 121.743 121.223 0.121 0.000 2.042 111 L HA -0.116 4.283 4.340 0.098 0.000 0.210 111 L C 2.516 179.517 176.870 0.219 0.000 1.076 111 L CA 1.426 56.394 54.840 0.214 0.000 0.749 111 L CB -0.958 41.203 42.059 0.171 0.000 0.893 111 L HN 0.196 nan 8.230 nan 0.000 0.432 112 G N 0.195 109.086 108.800 0.152 0.000 2.422 112 G HA2 -0.206 3.813 3.960 0.098 0.000 0.218 112 G HA3 -0.206 3.813 3.960 0.098 0.000 0.218 112 G C 1.579 176.549 174.900 0.115 0.000 1.146 112 G CA 0.413 45.589 45.100 0.128 0.000 0.769 112 G HN 0.279 nan 8.290 nan 0.000 0.547 113 L N 0.279 121.570 121.223 0.113 0.000 2.450 113 L HA 0.158 4.557 4.340 0.098 0.000 0.224 113 L C 1.946 178.884 176.870 0.113 0.000 1.149 113 L CA 0.677 55.577 54.840 0.101 0.000 0.816 113 L CB -0.231 41.884 42.059 0.092 0.000 0.932 113 L HN 0.423 nan 8.230 nan 0.000 0.449 114 G N -1.340 107.552 108.800 0.153 0.000 2.145 114 G HA2 -0.317 3.702 3.960 0.098 0.000 0.176 114 G HA3 -0.317 3.702 3.960 0.098 0.000 0.176 114 G C 0.043 175.046 174.900 0.171 0.000 1.013 114 G CA -0.497 44.689 45.100 0.143 0.000 0.689 114 G HN 0.253 nan 8.290 nan 0.000 0.506 115 Y N 1.455 121.843 120.300 0.147 0.000 2.944 115 Y HA 0.359 4.969 4.550 0.100 0.000 0.340 115 Y C 0.668 176.729 175.900 0.267 0.000 1.275 115 Y CA 1.846 60.053 58.100 0.179 0.000 1.590 115 Y CB 0.612 39.169 38.460 0.160 0.000 1.218 115 Y HN 0.341 nan 8.280 nan 0.000 0.576 116 T N 5.157 119.330 114.554 -0.635 0.000 2.933 116 T HA 0.682 5.091 4.350 0.098 0.000 0.305 116 T C -1.042 173.290 174.700 -0.614 0.000 1.092 116 T CA -0.018 61.792 62.100 -0.484 0.000 1.008 116 T CB 0.723 69.483 68.868 -0.180 0.000 1.102 116 T HN 0.867 nan 8.240 nan 0.000 0.469 117 S N 2.745 118.267 115.700 -0.296 0.000 2.880 117 S HA 0.325 4.854 4.470 0.098 0.000 0.308 117 S C 1.107 175.679 174.600 -0.046 0.000 1.195 117 S CA -0.405 57.718 58.200 -0.128 0.000 0.866 117 S CB 1.088 64.326 63.200 0.063 0.000 1.254 117 S HN 0.875 nan 8.310 nan 0.000 0.571 118 Q N -0.193 119.491 119.800 -0.194 0.000 2.291 118 Q HA -0.110 4.289 4.340 0.098 0.000 0.206 118 Q C 0.941 177.010 176.000 0.115 0.000 0.976 118 Q CA 1.584 57.227 55.803 -0.266 0.000 0.875 118 Q CB -0.836 27.611 28.738 -0.485 0.000 0.927 118 Q HN 0.782 nan 8.270 nan 0.000 0.450 119 Y N -0.488 120.080 120.300 0.446 0.000 2.475 119 Y HA 0.230 4.838 4.550 0.096 0.000 0.289 119 Y C 0.096 176.249 175.900 0.422 0.000 1.121 119 Y CA -0.115 58.294 58.100 0.515 0.000 1.257 119 Y CB 0.366 39.082 38.460 0.427 0.000 1.026 119 Y HN 0.159 nan 8.280 nan 0.000 0.555 120 F N 0.980 121.085 119.950 0.259 0.000 2.839 120 F HA 0.434 5.024 4.527 0.106 0.000 0.344 120 F C -1.518 174.262 175.800 -0.034 0.000 1.242 120 F CA -1.795 56.172 58.000 -0.053 0.000 1.091 120 F CB 0.458 39.548 39.000 0.151 0.000 1.374 120 F HN -0.054 nan 8.300 nan 0.000 0.553 121 Y N 1.030 120.984 120.300 -0.576 0.000 2.656 121 Y HA 0.686 5.237 4.550 0.001 0.000 0.334 121 Y C -1.297 174.316 175.900 -0.477 0.000 1.179 121 Y CA -1.435 56.394 58.100 -0.451 0.000 1.050 121 Y CB 1.028 39.322 38.460 -0.276 0.000 1.308 121 Y HN 0.252 nan 8.280 nan 0.000 0.456 122 T N 2.722 117.167 114.554 -0.182 0.000 2.743 122 T HA 0.191 4.600 4.350 0.098 0.000 0.293 122 T C -0.696 174.001 174.700 -0.005 0.000 0.945 122 T CA -0.140 61.858 62.100 -0.170 0.000 1.030 122 T CB 0.545 69.359 68.868 -0.089 0.000 0.912 122 T HN 0.615 nan 8.240 nan 0.000 0.483 123 D N 1.296 121.654 120.400 -0.070 0.000 2.423 123 D HA 0.189 4.888 4.640 0.098 0.000 0.255 123 D C 1.696 178.007 176.300 0.019 0.000 1.174 123 D CA -0.375 53.652 54.000 0.045 0.000 1.008 123 D CB 1.133 41.931 40.800 -0.004 0.000 1.101 123 D HN 0.511 nan 8.370 nan 0.000 0.516 124 T N -1.858 112.714 114.554 0.030 0.000 2.881 124 T HA -0.189 4.220 4.350 0.098 0.000 0.270 124 T C 0.916 175.632 174.700 0.028 0.000 1.068 124 T CA 1.216 63.326 62.100 0.018 0.000 1.131 124 T CB -0.233 68.642 68.868 0.012 0.000 0.871 124 T HN 0.463 nan 8.240 nan 0.000 0.479 125 D N 0.939 121.370 120.400 0.051 0.000 2.336 125 D HA 0.257 4.956 4.640 0.098 0.000 0.229 125 D C 1.654 178.021 176.300 0.112 0.000 1.061 125 D CA 0.445 54.501 54.000 0.092 0.000 0.875 125 D CB -0.787 40.110 40.800 0.162 0.000 0.904 125 D HN 0.554 nan 8.370 nan 0.000 0.525 126 G N -0.378 108.453 108.800 0.051 0.000 2.234 126 G HA2 -0.260 3.759 3.960 0.098 0.000 0.260 126 G HA3 -0.260 3.759 3.960 0.098 0.000 0.260 126 G C 0.623 175.540 174.900 0.029 0.000 0.987 126 G CA 0.224 45.350 45.100 0.043 0.000 0.625 126 G HN 0.892 nan 8.290 nan 0.000 0.532 127 A N 0.516 123.280 122.820 -0.094 0.000 2.498 127 A HA 0.574 4.953 4.320 0.098 0.000 0.239 127 A C 0.764 178.124 177.584 -0.374 0.000 1.068 127 A CA 1.005 52.806 52.037 -0.394 0.000 0.766 127 A CB 0.169 18.666 19.000 -0.839 0.000 1.003 127 A HN 1.514 nan 8.150 nan 0.000 0.497 128 M N 3.371 122.688 119.600 -0.471 0.000 2.350 128 M HA 0.233 4.772 4.480 0.098 0.000 0.338 128 M C -0.673 175.136 176.300 -0.817 0.000 1.559 128 M CA 0.557 55.431 55.300 -0.709 0.000 1.217 128 M CB -0.279 31.762 32.600 -0.930 0.000 1.808 128 M HN 0.624 nan 8.290 nan 0.000 0.458 129 T N 5.706 119.595 114.554 -1.108 0.000 2.823 129 T HA 0.555 4.964 4.350 0.098 0.000 0.279 129 T C -0.854 172.861 174.700 -1.641 0.000 0.998 129 T CA -0.360 61.028 62.100 -1.186 0.000 0.994 129 T CB 0.597 68.723 68.868 -1.238 0.000 0.960 129 T HN 0.418 nan 8.240 nan 0.000 0.448 130 F N 1.835 121.717 119.950 -0.115 0.000 2.408 130 F HA 0.549 5.136 4.527 0.099 0.000 0.344 130 F C -0.223 175.723 175.800 0.244 0.000 1.112 130 F CA -1.470 56.617 58.000 0.146 0.000 1.096 130 F CB 0.837 39.894 39.000 0.095 0.000 1.129 130 F HN 0.594 nan 8.300 nan 0.000 0.486 131 W N 3.957 125.392 121.300 0.225 0.000 2.587 131 W HA 0.765 5.467 4.660 0.070 0.000 0.324 131 W C -1.508 175.241 176.519 0.383 0.000 1.040 131 W CA -1.207 56.312 57.345 0.289 0.000 1.222 131 W CB 1.574 31.202 29.460 0.281 0.000 1.381 131 W HN 0.676 nan 8.180 nan 0.000 0.483 132 A N 8.330 130.855 122.820 -0.492 0.000 2.398 132 A HA 0.733 5.112 4.320 0.098 0.000 0.301 132 A C -2.876 174.234 177.584 -0.789 0.000 1.041 132 A CA -1.547 50.181 52.037 -0.514 0.000 0.711 132 A CB 1.882 20.809 19.000 -0.121 0.000 1.240 132 A HN 0.394 nan 8.150 nan 0.000 0.420 133 P HA 0.242 nan 4.420 nan 0.000 0.284 133 P C 0.885 178.099 177.300 -0.143 0.000 1.258 133 P CA -0.101 62.760 63.100 -0.398 0.000 0.824 133 P CB 1.290 32.828 31.700 -0.269 0.000 1.038 134 T N -2.564 111.963 114.554 -0.046 0.000 2.962 134 T HA -0.100 4.309 4.350 0.098 0.000 0.270 134 T C 1.240 175.964 174.700 0.040 0.000 1.088 134 T CA 1.725 63.835 62.100 0.016 0.000 1.127 134 T CB -1.514 67.377 68.868 0.038 0.000 0.883 134 T HN 0.511 nan 8.240 nan 0.000 0.493 135 T N -0.969 113.605 114.554 0.034 0.000 3.169 135 T HA 0.442 4.851 4.350 0.098 0.000 0.250 135 T C 1.150 175.875 174.700 0.042 0.000 1.111 135 T CA -0.193 61.935 62.100 0.047 0.000 1.010 135 T CB -0.280 68.627 68.868 0.064 0.000 0.984 135 T HN 0.494 nan 8.240 nan 0.000 0.537 136 G N 0.430 109.241 108.800 0.019 0.000 2.588 136 G HA2 0.519 4.538 3.960 0.098 0.000 0.278 136 G HA3 0.519 4.538 3.960 0.098 0.000 0.278 136 G C 0.350 175.256 174.900 0.009 0.000 1.307 136 G CA -0.506 44.600 45.100 0.009 0.000 1.016 136 G HN 0.504 nan 8.290 nan 0.000 0.503 137 G N -1.035 107.758 108.800 -0.012 0.000 2.467 137 G HA2 0.500 4.519 3.960 0.098 0.000 0.257 137 G HA3 0.500 4.519 3.960 0.098 0.000 0.257 137 G C 0.104 175.000 174.900 -0.007 0.000 1.227 137 G CA 0.522 45.615 45.100 -0.011 0.000 0.835 137 G HN 0.988 nan 8.290 nan 0.000 0.556 138 T N -1.389 113.165 114.554 -0.001 0.000 2.886 138 T HA 0.691 5.100 4.350 0.098 0.000 0.292 138 T C 0.215 174.909 174.700 -0.010 0.000 1.012 138 T CA -0.389 61.716 62.100 0.009 0.000 0.982 138 T CB 1.719 70.596 68.868 0.016 0.000 1.018 138 T HN 0.816 nan 8.240 nan 0.000 0.451 139 T N -0.015 114.529 114.554 -0.018 0.000 2.923 139 T HA 0.682 5.091 4.350 0.098 0.000 0.281 139 T C 1.974 176.660 174.700 -0.023 0.000 0.995 139 T CA -0.371 61.712 62.100 -0.028 0.000 0.985 139 T CB 0.783 69.623 68.868 -0.046 0.000 1.114 139 T HN 0.973 nan 8.240 nan 0.000 0.548 140 A N -0.409 122.395 122.820 -0.026 0.000 1.954 140 A HA -0.134 4.245 4.320 0.098 0.000 0.222 140 A C 1.798 179.376 177.584 -0.010 0.000 1.199 140 A CA 1.836 53.861 52.037 -0.020 0.000 0.657 140 A CB -1.399 17.587 19.000 -0.023 0.000 0.823 140 A HN 0.860 nan 8.150 nan 0.000 0.463 141 c N 0.245 118.839 118.600 -0.011 0.000 2.641 141 c HA 0.692 5.321 4.570 0.098 0.000 0.294 141 c C 0.236 174.349 174.090 0.038 0.000 1.496 141 c CA -0.301 56.038 56.329 0.016 0.000 1.672 141 c CB -1.514 41.007 42.510 0.018 0.000 2.763 141 c HN 0.384 nan 8.230 nan 0.000 0.545 142 S N -0.436 115.293 115.700 0.048 0.000 2.563 142 S HA 0.221 4.750 4.470 0.098 0.000 0.279 142 S C 0.607 175.255 174.600 0.081 0.000 1.155 142 S CA -0.419 57.849 58.200 0.114 0.000 0.928 142 S CB 1.585 64.814 63.200 0.050 0.000 1.107 142 S HN 0.543 nan 8.310 nan 0.000 0.462 143 S N 1.323 117.069 115.700 0.077 0.000 2.501 143 S HA 0.251 4.780 4.470 0.098 0.000 0.220 143 S C -0.007 174.361 174.600 -0.386 0.000 0.997 143 S CA 0.343 58.413 58.200 -0.216 0.000 0.919 143 S CB -0.062 62.919 63.200 -0.365 0.000 0.778 143 S HN 0.686 nan 8.310 nan 0.000 0.523 144 Y N 1.371 121.780 120.300 0.182 0.000 2.570 144 Y HA 0.560 5.171 4.550 0.101 0.000 0.345 144 Y C -2.808 173.241 175.900 0.249 0.000 1.014 144 Y CA -2.881 55.315 58.100 0.159 0.000 1.063 144 Y CB 1.295 39.758 38.460 0.006 0.000 1.272 144 Y HN -0.101 nan 8.280 nan 0.000 0.477 145 P HA 0.293 nan 4.420 nan 0.000 0.274 145 P C -1.275 176.162 177.300 0.228 0.000 1.237 145 P CA -0.478 62.725 63.100 0.172 0.000 0.793 145 P CB 0.837 32.579 31.700 0.070 0.000 0.977 146 R N -0.863 119.695 120.500 0.095 0.000 2.707 146 R HA 0.720 5.119 4.340 0.098 0.000 0.272 146 R C -1.407 174.898 176.300 0.009 0.000 1.011 146 R CA -0.854 55.291 56.100 0.076 0.000 0.893 146 R CB 1.060 31.343 30.300 -0.027 0.000 1.233 146 R HN 0.266 nan 8.270 nan 0.000 0.464 147 S N 0.968 116.715 115.700 0.077 0.000 2.622 147 S HA 0.292 4.821 4.470 0.098 0.000 0.283 147 S C -1.202 173.463 174.600 0.108 0.000 1.197 147 S CA -0.448 57.881 58.200 0.215 0.000 1.146 147 S CB 0.492 64.001 63.200 0.515 0.000 1.007 147 S HN 0.637 nan 8.310 nan 0.000 0.478 148 E N 4.266 124.459 120.200 -0.012 0.000 2.335 148 E HA 0.373 4.782 4.350 0.098 0.000 0.280 148 E C -1.318 175.233 176.600 -0.082 0.000 0.918 148 E CA -0.681 55.618 56.400 -0.169 0.000 0.765 148 E CB 1.204 30.797 29.700 -0.178 0.000 1.218 148 E HN 0.569 nan 8.360 nan 0.000 0.425 149 L N 3.158 124.317 121.223 -0.105 0.000 2.380 149 L HA 0.437 4.836 4.340 0.098 0.000 0.273 149 L C 0.391 177.430 176.870 0.282 0.000 1.138 149 L CA -0.347 54.492 54.840 -0.001 0.000 0.832 149 L CB 0.651 42.485 42.059 -0.375 0.000 1.124 149 L HN 0.304 nan 8.230 nan 0.000 0.454 150 R N 3.757 124.509 120.500 0.420 0.000 2.439 150 R HA 0.209 4.608 4.340 0.098 0.000 0.310 150 R C -0.684 175.846 176.300 0.385 0.000 0.955 150 R CA -0.585 55.738 56.100 0.371 0.000 0.853 150 R CB 1.553 31.879 30.300 0.043 0.000 1.171 150 R HN 0.687 nan 8.270 nan 0.000 0.449 151 E N 4.640 124.996 120.200 0.259 0.000 2.376 151 E HA 0.019 4.428 4.350 0.098 0.000 0.266 151 E C -0.605 175.918 176.600 -0.128 0.000 1.009 151 E CA 0.200 56.458 56.400 -0.237 0.000 0.902 151 E CB 0.576 30.207 29.700 -0.114 0.000 0.972 151 E HN 0.340 nan 8.360 nan 0.000 0.439 152 M N 6.621 126.138 119.600 -0.139 0.000 2.065 152 M HA 0.081 4.620 4.480 0.098 0.000 0.308 152 M C 0.404 176.736 176.300 0.054 0.000 0.939 152 M CA -0.617 54.653 55.300 -0.050 0.000 0.890 152 M CB 0.932 33.516 32.600 -0.027 0.000 1.383 152 M HN 0.615 nan 8.290 nan 0.000 0.381 153 L N 1.422 122.664 121.223 0.033 0.000 2.034 153 L HA -0.168 4.231 4.340 0.098 0.000 0.217 153 L C 0.994 177.938 176.870 0.125 0.000 1.077 153 L CA 2.019 56.878 54.840 0.032 0.000 0.769 153 L CB -0.479 41.567 42.059 -0.021 0.000 0.890 153 L HN 0.583 nan 8.230 nan 0.000 0.435 154 D N -1.680 118.760 120.400 0.068 0.000 2.441 154 D HA 0.197 4.896 4.640 0.098 0.000 0.231 154 D C -1.901 174.414 176.300 0.026 0.000 1.073 154 D CA -2.305 51.730 54.000 0.059 0.000 0.850 154 D CB 1.748 42.557 40.800 0.016 0.000 1.062 154 D HN -0.073 nan 8.370 nan 0.000 0.524 155 P HA -0.119 nan 4.420 nan 0.000 0.220 155 P C 0.890 178.170 177.300 -0.033 0.000 1.144 155 P CA 1.010 64.091 63.100 -0.032 0.000 0.800 155 P CB 0.239 31.892 31.700 -0.078 0.000 0.772 156 S N -3.073 112.612 115.700 -0.025 0.000 2.557 156 S HA 0.121 4.650 4.470 0.098 0.000 0.223 156 S C 0.444 175.023 174.600 -0.034 0.000 0.969 156 S CA -0.437 57.746 58.200 -0.028 0.000 0.927 156 S CB -0.788 62.400 63.200 -0.020 0.000 0.806 156 S HN 0.103 nan 8.310 nan 0.000 0.489 157 N N 0.967 119.643 118.700 -0.039 0.000 2.664 157 N HA 0.108 4.907 4.740 0.098 0.000 0.268 157 N C 0.309 175.777 175.510 -0.069 0.000 1.222 157 N CA 0.206 53.227 53.050 -0.048 0.000 0.805 157 N CB 1.132 39.599 38.487 -0.033 0.000 1.399 157 N HN 0.210 nan 8.380 nan 0.000 0.547 158 S N 2.105 117.747 115.700 -0.096 0.000 2.603 158 S HA -0.030 4.499 4.470 0.098 0.000 0.229 158 S C 1.149 175.662 174.600 -0.145 0.000 0.972 158 S CA 0.481 58.591 58.200 -0.150 0.000 0.935 158 S CB -0.035 63.055 63.200 -0.184 0.000 0.769 158 S HN 0.553 nan 8.310 nan 0.000 0.536 159 K N 0.754 121.096 120.400 -0.096 0.000 2.418 159 K HA 0.175 4.554 4.320 0.098 0.000 0.195 159 K C -0.284 176.276 176.600 -0.068 0.000 1.035 159 K CA 0.151 56.391 56.287 -0.078 0.000 1.003 159 K CB 0.179 32.645 32.500 -0.058 0.000 0.793 159 K HN 0.267 nan 8.250 nan 0.000 0.494 160 V N 3.184 123.060 119.914 -0.062 0.000 2.387 160 V HA 0.080 4.259 4.120 0.098 0.000 0.260 160 V C -0.479 175.583 176.094 -0.053 0.000 1.054 160 V CA -0.246 62.027 62.300 -0.045 0.000 0.967 160 V CB 0.030 31.838 31.823 -0.025 0.000 1.036 160 V HN 0.289 nan 8.190 nan 0.000 0.481 161 N N 3.758 122.422 118.700 -0.059 0.000 2.774 161 N HA 0.637 5.436 4.740 0.098 0.000 0.264 161 N C -0.963 174.497 175.510 -0.082 0.000 1.415 161 N CA -0.958 52.028 53.050 -0.106 0.000 0.815 161 N CB 1.828 40.215 38.487 -0.166 0.000 1.514 161 N HN 0.674 nan 8.380 nan 0.000 0.523 162 W N -0.333 120.901 121.300 -0.110 0.000 2.485 162 W HA 0.856 5.574 4.660 0.096 0.000 0.364 162 W C -0.295 176.188 176.519 -0.059 0.000 1.171 162 W CA -0.935 56.299 57.345 -0.186 0.000 1.304 162 W CB 0.068 29.250 29.460 -0.463 0.000 1.335 162 W HN 0.544 nan 8.180 nan 0.000 0.643 163 G N -0.394 108.595 108.800 0.315 0.000 3.175 163 G HA2 0.351 4.370 3.960 0.098 0.000 0.255 163 G HA3 0.351 4.370 3.960 0.098 0.000 0.255 163 G C 0.042 175.292 174.900 0.583 0.000 1.352 163 G CA -0.589 44.775 45.100 0.439 0.000 1.037 163 G HN 0.815 nan 8.290 nan 0.000 0.556 164 W N -0.514 121.071 121.300 0.474 0.000 2.519 164 W HA 0.155 4.874 4.660 0.098 0.000 0.266 164 W C 0.136 176.828 176.519 0.288 0.000 1.253 164 W CA 0.072 57.635 57.345 0.363 0.000 1.274 164 W CB -0.267 29.346 29.460 0.254 0.000 1.114 164 W HN 0.273 nan 8.180 nan 0.000 0.596 165 Q N 0.669 120.130 119.800 -0.566 0.000 2.227 165 Q HA 0.467 4.866 4.340 0.098 0.000 0.245 165 Q C 0.600 176.521 176.000 -0.131 0.000 0.926 165 Q CA 0.567 55.951 55.803 -0.699 0.000 0.895 165 Q CB 1.690 29.843 28.738 -0.974 0.000 1.230 165 Q HN 0.220 nan 8.270 nan 0.000 0.450 166 G N 0.807 109.510 108.800 -0.160 0.000 2.725 166 G HA2 -0.205 3.814 3.960 0.098 0.000 0.220 166 G HA3 -0.205 3.814 3.960 0.098 0.000 0.220 166 G C -0.812 173.953 174.900 -0.225 0.000 1.357 166 G CA -0.640 44.356 45.100 -0.173 0.000 0.866 166 G HN 0.535 nan 8.290 nan 0.000 0.548 167 T N 1.029 115.304 114.554 -0.465 0.000 2.812 167 T HA 0.690 5.099 4.350 0.098 0.000 0.282 167 T C -0.843 173.383 174.700 -0.789 0.000 0.990 167 T CA -0.293 61.561 62.100 -0.410 0.000 0.960 167 T CB 1.179 69.906 68.868 -0.233 0.000 0.948 167 T HN 0.728 nan 8.240 nan 0.000 0.438 168 H N 0.765 119.703 119.070 -0.219 0.000 2.744 168 H HA 0.585 5.200 4.556 0.098 0.000 0.339 168 H C -0.530 174.726 175.328 -0.119 0.000 1.004 168 H CA -0.639 55.154 56.048 -0.425 0.000 1.257 168 H CB 1.531 30.578 29.762 -1.191 0.000 1.552 168 H HN 0.436 nan 8.280 nan 0.000 0.522 169 T N 3.399 117.926 114.554 -0.046 0.000 2.881 169 T HA 0.398 4.807 4.350 0.098 0.000 0.290 169 T C -0.536 173.918 174.700 -0.409 0.000 1.000 169 T CA -0.776 61.276 62.100 -0.080 0.000 0.978 169 T CB 1.457 70.250 68.868 -0.125 0.000 0.997 169 T HN 0.494 nan 8.240 nan 0.000 0.443 170 M N 3.070 122.305 119.600 -0.608 0.000 2.383 170 M HA 0.615 5.154 4.480 0.098 0.000 0.325 170 M C -1.557 174.589 176.300 -0.257 0.000 1.092 170 M CA -0.561 54.350 55.300 -0.648 0.000 0.961 170 M CB 1.311 33.264 32.600 -1.078 0.000 1.672 170 M HN 0.429 nan 8.290 nan 0.000 0.438 171 K N 4.721 125.038 120.400 -0.139 0.000 2.378 171 K HA 0.764 5.143 4.320 0.098 0.000 0.252 171 K C -1.709 174.888 176.600 -0.004 0.000 0.931 171 K CA -0.743 55.513 56.287 -0.051 0.000 0.794 171 K CB 2.268 34.750 32.500 -0.030 0.000 1.181 171 K HN 0.587 nan 8.250 nan 0.000 0.425 172 L N -1.314 119.924 121.223 0.024 0.000 2.540 172 L HA 0.716 5.115 4.340 0.098 0.000 0.256 172 L C -0.864 176.058 176.870 0.086 0.000 1.001 172 L CA -0.645 54.227 54.840 0.053 0.000 0.843 172 L CB 1.968 44.048 42.059 0.036 0.000 1.436 172 L HN 0.573 nan 8.230 nan 0.000 0.410 173 S N -0.477 115.280 115.700 0.095 0.000 2.513 173 S HA 1.042 5.571 4.470 0.098 0.000 0.299 173 S C -0.225 174.416 174.600 0.069 0.000 1.087 173 S CA 0.010 58.262 58.200 0.086 0.000 1.012 173 S CB 1.481 64.722 63.200 0.069 0.000 1.044 173 S HN 1.576 nan 8.310 nan 0.000 0.485 174 G N 0.856 109.555 108.800 -0.168 0.000 2.645 174 G HA2 0.710 4.729 3.960 0.098 0.000 0.292 174 G HA3 0.710 4.729 3.960 0.098 0.000 0.292 174 G C -1.955 172.389 174.900 -0.927 0.000 1.415 174 G CA -1.007 43.895 45.100 -0.329 0.000 0.785 174 G HN 0.965 nan 8.290 nan 0.000 0.483 175 K N -0.714 119.360 120.400 -0.544 0.000 2.527 175 K HA 0.659 5.038 4.320 0.098 0.000 0.260 175 K C -1.549 174.934 176.600 -0.195 0.000 0.937 175 K CA -0.669 55.328 56.287 -0.484 0.000 0.826 175 K CB 2.046 34.459 32.500 -0.145 0.000 1.359 175 K HN 0.397 nan 8.250 nan 0.000 0.434 176 T N 2.287 116.730 114.554 -0.184 0.000 2.767 176 T HA 0.189 4.598 4.350 0.098 0.000 0.284 176 T C 0.707 175.336 174.700 -0.119 0.000 0.973 176 T CA -0.513 61.419 62.100 -0.279 0.000 0.996 176 T CB 1.371 69.693 68.868 -0.911 0.000 0.927 176 T HN 0.539 nan 8.240 nan 0.000 0.456 177 V N 2.373 122.275 119.914 -0.022 0.000 3.085 177 V HA 0.397 4.576 4.120 0.098 0.000 0.245 177 V C 0.368 176.508 176.094 0.077 0.000 1.114 177 V CA 0.638 62.962 62.300 0.040 0.000 1.108 177 V CB 0.162 32.016 31.823 0.051 0.000 0.798 177 V HN 0.791 nan 8.190 nan 0.000 0.471 178 Q N 0.364 120.218 119.800 0.090 0.000 2.315 178 Q HA 0.578 4.977 4.340 0.098 0.000 0.273 178 Q C -1.847 174.220 176.000 0.112 0.000 1.053 178 Q CA -0.671 55.202 55.803 0.117 0.000 0.817 178 Q CB 2.386 31.215 28.738 0.152 0.000 1.326 178 Q HN 0.565 nan 8.270 nan 0.000 0.423 179 L N 4.377 125.669 121.223 0.116 0.000 2.334 179 L HA 0.693 5.092 4.340 0.098 0.000 0.270 179 L C -2.034 174.886 176.870 0.082 0.000 1.018 179 L CA -2.028 52.875 54.840 0.106 0.000 0.811 179 L CB 1.703 43.841 42.059 0.133 0.000 1.271 179 L HN 0.619 nan 8.230 nan 0.000 0.443 180 P HA 0.190 nan 4.420 nan 0.000 0.293 180 P C 0.097 177.423 177.300 0.043 0.000 1.304 180 P CA -0.469 62.656 63.100 0.042 0.000 0.767 180 P CB 0.754 32.459 31.700 0.008 0.000 1.247 181 S N -0.367 115.357 115.700 0.041 0.000 2.419 181 S HA -0.143 4.386 4.470 0.098 0.000 0.233 181 S C 1.960 176.576 174.600 0.027 0.000 1.016 181 S CA 1.730 59.953 58.200 0.038 0.000 0.974 181 S CB -1.108 62.116 63.200 0.040 0.000 0.786 181 S HN 0.723 nan 8.310 nan 0.000 0.492 182 S N 1.265 116.974 115.700 0.014 0.000 2.419 182 S HA 0.079 4.608 4.470 0.098 0.000 0.233 182 S C 1.707 176.307 174.600 0.001 0.000 1.016 182 S CA 1.036 59.235 58.200 -0.001 0.000 0.974 182 S CB -0.884 62.296 63.200 -0.034 0.000 0.786 182 S HN 0.939 nan 8.310 nan 0.000 0.492 183 G N 0.866 109.677 108.800 0.018 0.000 2.160 183 G HA2 -0.284 3.735 3.960 0.098 0.000 0.251 183 G HA3 -0.284 3.735 3.960 0.098 0.000 0.251 183 G C -0.181 174.744 174.900 0.042 0.000 1.008 183 G CA 0.530 45.654 45.100 0.040 0.000 0.724 183 G HN 0.841 nan 8.290 nan 0.000 0.514 184 K N 0.075 120.482 120.400 0.012 0.000 2.535 184 K HA 0.700 5.079 4.320 0.098 0.000 0.250 184 K C -0.058 176.513 176.600 -0.048 0.000 0.948 184 K CA -1.063 55.220 56.287 -0.007 0.000 0.796 184 K CB 1.514 33.975 32.500 -0.066 0.000 1.216 184 K HN 0.641 nan 8.250 nan 0.000 0.432 185 I N 0.722 121.303 120.570 0.018 0.000 3.174 185 I HA 0.580 4.809 4.170 0.098 0.000 0.313 185 I C -1.201 174.908 176.117 -0.014 0.000 1.155 185 I CA -1.330 59.943 61.300 -0.046 0.000 0.977 185 I CB 2.117 40.119 38.000 0.002 0.000 1.248 185 I HN 0.469 nan 8.210 nan 0.000 0.453 186 I N 2.892 123.437 120.570 -0.043 0.000 2.378 186 I HA 0.297 4.526 4.170 0.098 0.000 0.291 186 I C 0.764 176.908 176.117 0.045 0.000 0.992 186 I CA -0.662 60.657 61.300 0.032 0.000 1.154 186 I CB 2.061 40.115 38.000 0.090 0.000 1.315 186 I HN 0.636 nan 8.210 nan 0.000 0.448 187 V N 2.481 122.409 119.914 0.024 0.000 3.635 187 V HA 0.663 4.842 4.120 0.098 0.000 0.266 187 V C 0.496 176.575 176.094 -0.026 0.000 1.316 187 V CA 0.280 62.563 62.300 -0.028 0.000 1.060 187 V CB 0.276 32.096 31.823 -0.006 0.000 0.820 187 V HN 0.682 nan 8.190 nan 0.000 0.447 188 A N -0.126 122.709 122.820 0.025 0.000 2.612 188 A HA 0.846 5.225 4.320 0.098 0.000 0.293 188 A C -1.293 176.356 177.584 0.108 0.000 1.075 188 A CA -0.688 51.386 52.037 0.063 0.000 0.680 188 A CB 1.790 20.827 19.000 0.061 0.000 1.279 188 A HN 0.387 nan 8.150 nan 0.000 0.411 189 Q N -0.112 119.790 119.800 0.170 0.000 2.511 189 Q HA 0.626 5.025 4.340 0.098 0.000 0.289 189 Q C -1.555 174.574 176.000 0.215 0.000 1.021 189 Q CA -0.687 55.207 55.803 0.153 0.000 0.785 189 Q CB 2.670 31.497 28.738 0.148 0.000 1.472 189 Q HN 0.641 nan 8.270 nan 0.000 0.411 190 I N 1.118 121.732 120.570 0.073 0.000 2.382 190 I HA 0.310 4.539 4.170 0.098 0.000 0.286 190 I C -0.849 175.146 176.117 -0.204 0.000 1.002 190 I CA -0.493 60.777 61.300 -0.050 0.000 1.135 190 I CB 1.265 39.186 38.000 -0.133 0.000 1.288 190 I HN 0.541 nan 8.210 nan 0.000 0.448 191 H N 3.891 122.671 119.070 -0.484 0.000 2.457 191 H HA 0.568 5.182 4.556 0.098 0.000 0.335 191 H C 0.347 175.316 175.328 -0.597 0.000 1.115 191 H CA -0.220 55.500 56.048 -0.548 0.000 1.219 191 H CB 1.611 30.964 29.762 -0.682 0.000 1.471 191 H HN 0.697 nan 8.280 nan 0.000 0.491 192 G N 3.465 112.117 108.800 -0.247 0.000 2.539 192 G HA2 0.411 4.430 3.960 0.098 0.000 0.258 192 G HA3 0.411 4.430 3.960 0.098 0.000 0.258 192 G C -0.961 173.927 174.900 -0.020 0.000 1.202 192 G CA -0.370 44.633 45.100 -0.163 0.000 0.851 192 G HN 0.699 nan 8.290 nan 0.000 0.556 193 I N 0.337 120.830 120.570 -0.128 0.000 2.841 193 I HA 0.377 4.606 4.170 0.098 0.000 0.298 193 I C -0.362 175.700 176.117 -0.092 0.000 1.304 193 I CA -1.247 60.048 61.300 -0.007 0.000 1.019 193 I CB 2.041 40.119 38.000 0.130 0.000 1.282 193 I HN 0.316 nan 8.210 nan 0.000 0.432 194 M N 4.107 123.675 119.600 -0.054 0.000 2.228 194 M HA 0.180 4.719 4.480 0.098 0.000 0.326 194 M C 0.792 177.050 176.300 -0.069 0.000 1.122 194 M CA 0.001 55.259 55.300 -0.070 0.000 1.161 194 M CB 0.262 32.831 32.600 -0.051 0.000 1.437 194 M HN 0.567 nan 8.290 nan 0.000 0.465 195 D N 1.422 121.784 120.400 -0.064 0.000 2.203 195 D HA -0.194 4.505 4.640 0.098 0.000 0.199 195 D C 1.074 177.348 176.300 -0.043 0.000 0.997 195 D CA 1.719 55.689 54.000 -0.051 0.000 0.863 195 D CB -0.180 40.599 40.800 -0.034 0.000 0.928 195 D HN 0.640 nan 8.370 nan 0.000 0.458 196 D N -1.087 119.289 120.400 -0.040 0.000 2.340 196 D HA 0.084 4.783 4.640 0.098 0.000 0.220 196 D C 1.498 177.774 176.300 -0.040 0.000 1.039 196 D CA 0.841 54.819 54.000 -0.036 0.000 0.866 196 D CB 0.015 40.797 40.800 -0.031 0.000 0.913 196 D HN 0.246 nan 8.370 nan 0.000 0.523 197 G N 0.246 109.019 108.800 -0.044 0.000 2.176 197 G HA2 -0.280 3.739 3.960 0.098 0.000 0.253 197 G HA3 -0.280 3.739 3.960 0.098 0.000 0.253 197 G C 0.532 175.410 174.900 -0.036 0.000 0.979 197 G CA 0.503 45.575 45.100 -0.047 0.000 0.641 197 G HN 0.754 nan 8.290 nan 0.000 0.530 198 T N -1.729 112.807 114.554 -0.030 0.000 2.868 198 T HA 0.440 4.849 4.350 0.098 0.000 0.292 198 T C 1.168 175.865 174.700 -0.006 0.000 1.028 198 T CA 0.004 62.091 62.100 -0.022 0.000 1.059 198 T CB 1.543 70.396 68.868 -0.025 0.000 0.991 198 T HN 1.126 nan 8.240 nan 0.000 0.531 199 c N 2.353 120.955 118.600 0.004 0.000 2.465 199 c HA 0.465 5.094 4.570 0.098 0.000 0.402 199 c C 0.829 174.940 174.090 0.036 0.000 1.448 199 c CA 0.614 56.964 56.329 0.035 0.000 1.589 199 c CB -2.216 40.310 42.510 0.027 0.000 2.535 199 c HN 1.146 nan 8.230 nan 0.000 0.600 200 A N 7.182 130.051 122.820 0.082 0.000 2.552 200 A HA 0.980 5.359 4.320 0.098 0.000 0.288 200 A C -2.771 174.846 177.584 0.054 0.000 1.193 200 A CA -1.032 51.026 52.037 0.035 0.000 0.713 200 A CB 1.158 20.152 19.000 -0.009 0.000 1.305 200 A HN 0.633 nan 8.150 nan 0.000 0.424 201 P HA 0.434 nan 4.420 nan 0.000 0.276 201 P C -2.795 174.313 177.300 -0.320 0.000 1.252 201 P CA -1.533 61.530 63.100 -0.061 0.000 0.802 201 P CB -0.290 31.430 31.700 0.034 0.000 1.035 202 P HA 0.075 nan 4.420 nan 0.000 0.271 202 P C 0.316 177.441 177.300 -0.292 0.000 1.218 202 P CA -0.068 62.629 63.100 -0.672 0.000 0.780 202 P CB 0.844 32.321 31.700 -0.372 0.000 0.901 203 L N 2.515 123.528 121.223 -0.350 0.000 2.349 203 L HA 0.203 4.602 4.340 0.098 0.000 0.200 203 L C -0.002 176.612 176.870 -0.427 0.000 1.064 203 L CA 1.135 55.672 54.840 -0.504 0.000 0.821 203 L CB 0.450 42.031 42.059 -0.796 0.000 1.027 203 L HN 0.039 nan 8.230 nan 0.000 0.476 204 V N 1.353 121.087 119.914 -0.299 0.000 2.540 204 V HA 0.377 4.556 4.120 0.098 0.000 0.302 204 V C -0.758 175.291 176.094 -0.076 0.000 1.035 204 V CA -0.713 61.478 62.300 -0.181 0.000 0.873 204 V CB 1.908 33.652 31.823 -0.131 0.000 0.992 204 V HN 0.182 nan 8.190 nan 0.000 0.428 205 K N 2.992 123.363 120.400 -0.049 0.000 2.376 205 K HA 0.747 5.126 4.320 0.098 0.000 0.257 205 K C -0.465 176.141 176.600 0.010 0.000 0.939 205 K CA -0.471 55.823 56.287 0.011 0.000 0.809 205 K CB 2.240 34.753 32.500 0.022 0.000 1.121 205 K HN 0.785 nan 8.250 nan 0.000 0.425 206 A N 3.211 126.047 122.820 0.027 0.000 2.506 206 A HA 0.278 4.657 4.320 0.098 0.000 0.320 206 A C -0.203 177.395 177.584 0.024 0.000 1.424 206 A CA -0.522 51.519 52.037 0.008 0.000 1.044 206 A CB -0.055 18.936 19.000 -0.014 0.000 1.140 206 A HN 0.457 nan 8.150 nan 0.000 0.538 207 V N 3.758 123.686 119.914 0.024 0.000 2.368 207 V HA 0.196 4.375 4.120 0.098 0.000 0.266 207 V C -0.321 175.801 176.094 0.047 0.000 1.045 207 V CA -0.100 62.218 62.300 0.030 0.000 0.899 207 V CB 0.200 32.033 31.823 0.017 0.000 1.006 207 V HN 0.712 nan 8.190 nan 0.000 0.470 208 F N 5.632 125.549 119.950 -0.055 0.000 2.405 208 F HA 0.529 5.127 4.527 0.117 0.000 0.355 208 F C 0.337 176.127 175.800 -0.017 0.000 1.121 208 F CA -0.057 57.913 58.000 -0.050 0.000 1.112 208 F CB 0.854 39.818 39.000 -0.059 0.000 1.126 208 F HN 0.508 nan 8.300 nan 0.000 0.481 209 Q N 3.157 122.613 119.800 -0.574 0.000 2.399 209 Q HA 0.206 4.605 4.340 0.098 0.000 0.276 209 Q C -1.299 174.218 176.000 -0.805 0.000 1.098 209 Q CA -1.338 54.206 55.803 -0.431 0.000 0.827 209 Q CB 1.780 30.403 28.738 -0.191 0.000 1.386 209 Q HN 0.513 nan 8.270 nan 0.000 0.443 210 D N 0.327 120.548 120.400 -0.298 0.000 2.402 210 D HA 0.101 4.800 4.640 0.098 0.000 0.268 210 D C 0.863 177.056 176.300 -0.178 0.000 1.294 210 D CA 1.944 55.857 54.000 -0.145 0.000 0.945 210 D CB -0.105 40.730 40.800 0.059 0.000 1.112 210 D HN 0.752 nan 8.370 nan 0.000 0.517 211 G N 3.521 112.199 108.800 -0.204 0.000 2.179 211 G HA2 -0.294 3.725 3.960 0.098 0.000 0.260 211 G HA3 -0.294 3.725 3.960 0.098 0.000 0.260 211 G C 0.226 175.052 174.900 -0.122 0.000 0.977 211 G CA 0.479 45.517 45.100 -0.104 0.000 0.641 211 G HN 0.703 nan 8.290 nan 0.000 0.533 212 Q N -0.342 119.328 119.800 -0.217 0.000 2.294 212 Q HA 0.686 5.085 4.340 0.098 0.000 0.264 212 Q C -1.306 174.597 176.000 -0.162 0.000 0.992 212 Q CA -0.905 54.832 55.803 -0.111 0.000 0.747 212 Q CB 1.217 29.916 28.738 -0.065 0.000 1.262 212 Q HN 0.348 nan 8.270 nan 0.000 0.452 213 L N 3.786 125.000 121.223 -0.015 0.000 2.287 213 L HA 0.473 4.872 4.340 0.098 0.000 0.287 213 L C -1.214 175.785 176.870 0.216 0.000 1.022 213 L CA -0.404 54.453 54.840 0.028 0.000 0.814 213 L CB 1.352 43.393 42.059 -0.030 0.000 1.217 213 L HN 0.643 nan 8.230 nan 0.000 0.420 214 D N 5.819 126.289 120.400 0.118 0.000 2.453 214 D HA 0.292 4.991 4.640 0.098 0.000 0.238 214 D C -0.572 175.752 176.300 0.040 0.000 1.088 214 D CA -0.227 53.798 54.000 0.042 0.000 0.854 214 D CB 1.088 41.881 40.800 -0.011 0.000 1.076 214 D HN 0.360 nan 8.370 nan 0.000 0.533 215 M N 3.362 123.030 119.600 0.114 0.000 2.497 215 M HA 0.167 4.706 4.480 0.098 0.000 0.336 215 M C 0.081 176.362 176.300 -0.033 0.000 1.378 215 M CA -0.225 55.114 55.300 0.065 0.000 1.375 215 M CB 0.536 33.226 32.600 0.150 0.000 1.337 215 M HN 0.120 nan 8.290 nan 0.000 0.461 216 Q N 1.939 121.688 119.800 -0.085 0.000 2.288 216 Q HA 0.464 4.863 4.340 0.098 0.000 0.254 216 Q C -0.718 175.178 176.000 -0.173 0.000 0.932 216 Q CA -0.386 55.311 55.803 -0.176 0.000 0.902 216 Q CB 1.819 30.445 28.738 -0.187 0.000 1.203 216 Q HN 0.448 nan 8.270 nan 0.000 0.415 217 V N 2.620 122.411 119.914 -0.206 0.000 2.487 217 V HA 0.240 4.419 4.120 0.098 0.000 0.298 217 V C -0.193 175.780 176.094 -0.201 0.000 1.028 217 V CA -0.999 61.164 62.300 -0.227 0.000 0.860 217 V CB 1.581 33.276 31.823 -0.212 0.000 0.991 217 V HN 0.619 nan 8.190 nan 0.000 0.427 218 K N 3.299 123.577 120.400 -0.203 0.000 2.355 218 K HA 0.210 4.589 4.320 0.098 0.000 0.270 218 K C 0.867 177.527 176.600 0.101 0.000 1.003 218 K CA 0.567 56.838 56.287 -0.026 0.000 0.957 218 K CB 0.822 33.379 32.500 0.095 0.000 0.939 218 K HN 0.708 nan 8.250 nan 0.000 0.482 219 Q N 1.754 121.673 119.800 0.197 0.000 2.287 219 Q HA 0.074 4.473 4.340 0.098 0.000 0.201 219 Q C -0.239 176.035 176.000 0.457 0.000 0.946 219 Q CA 0.619 56.587 55.803 0.274 0.000 0.868 219 Q CB 0.213 29.027 28.738 0.126 0.000 0.967 219 Q HN 0.546 nan 8.270 nan 0.000 0.516 220 N N 0.807 119.660 118.700 0.256 0.000 2.414 220 N HA 0.019 4.818 4.740 0.098 0.000 0.256 220 N C 0.435 175.753 175.510 -0.321 0.000 1.029 220 N CA -0.080 52.970 53.050 -0.000 0.000 0.948 220 N CB 1.428 39.885 38.487 -0.049 0.000 1.102 220 N HN 0.107 nan 8.380 nan 0.000 0.496 221 S N 1.324 116.380 115.700 -1.074 0.000 2.440 221 S HA -0.217 4.312 4.470 0.098 0.000 0.238 221 S C 1.231 175.379 174.600 -0.753 0.000 1.010 221 S CA 1.272 58.420 58.200 -1.753 0.000 0.972 221 S CB -0.211 61.986 63.200 -1.671 0.000 0.774 221 S HN 0.686 nan 8.310 nan 0.000 0.501 222 D N 0.398 120.536 120.400 -0.437 0.000 2.347 222 D HA 0.209 4.908 4.640 0.098 0.000 0.213 222 D C 1.519 177.718 176.300 -0.169 0.000 0.985 222 D CA 0.829 54.677 54.000 -0.254 0.000 0.879 222 D CB -0.824 39.868 40.800 -0.179 0.000 0.919 222 D HN 0.676 nan 8.370 nan 0.000 0.526 223 G N -0.328 108.384 108.800 -0.147 0.000 2.176 223 G HA2 -0.234 3.785 3.960 0.098 0.000 0.232 223 G HA3 -0.234 3.785 3.960 0.098 0.000 0.232 223 G C 0.501 175.385 174.900 -0.028 0.000 0.986 223 G CA 0.474 45.541 45.100 -0.056 0.000 0.643 223 G HN 0.796 nan 8.290 nan 0.000 0.522 224 T N -1.458 113.073 114.554 -0.039 0.000 2.852 224 T HA 0.845 5.254 4.350 0.098 0.000 0.281 224 T C 1.249 175.948 174.700 -0.002 0.000 0.993 224 T CA 0.611 62.699 62.100 -0.019 0.000 0.933 224 T CB 1.833 70.685 68.868 -0.028 0.000 1.187 224 T HN 2.291 nan 8.240 nan 0.000 0.559 225 G N 0.550 109.353 108.800 0.004 0.000 2.782 225 G HA2 0.112 4.131 3.960 0.098 0.000 0.228 225 G HA3 0.112 4.131 3.960 0.098 0.000 0.228 225 G C -0.082 174.829 174.900 0.018 0.000 1.372 225 G CA -0.221 44.887 45.100 0.013 0.000 0.862 225 G HN 1.879 nan 8.290 nan 0.000 0.547 226 S N -0.373 115.337 115.700 0.018 0.000 2.730 226 S HA 0.731 5.260 4.470 0.098 0.000 0.284 226 S C -0.258 174.319 174.600 -0.040 0.000 1.153 226 S CA -0.210 57.994 58.200 0.006 0.000 0.995 226 S CB 1.944 65.165 63.200 0.034 0.000 1.058 226 S HN 0.763 nan 8.310 nan 0.000 0.552 227 D N 0.286 120.601 120.400 -0.141 0.000 2.294 227 D HA 0.360 5.059 4.640 0.098 0.000 0.250 227 D C -0.479 175.635 176.300 -0.311 0.000 1.058 227 D CA -0.399 53.449 54.000 -0.252 0.000 0.950 227 D CB 1.647 42.209 40.800 -0.395 0.000 1.158 227 D HN 0.324 nan 8.370 nan 0.000 0.453 228 V N 2.389 122.161 119.914 -0.236 0.000 2.455 228 V HA 0.030 4.209 4.120 0.098 0.000 0.273 228 V C 0.411 176.330 176.094 -0.291 0.000 1.045 228 V CA -0.205 61.989 62.300 -0.178 0.000 0.976 228 V CB 0.520 32.281 31.823 -0.105 0.000 0.993 228 V HN 0.395 nan 8.190 nan 0.000 0.475 229 H N 4.362 123.335 119.070 -0.162 0.000 2.487 229 H HA 0.421 5.035 4.556 0.097 0.000 0.333 229 H C -0.342 174.744 175.328 -0.403 0.000 1.114 229 H CA -0.296 55.538 56.048 -0.357 0.000 1.310 229 H CB 1.293 30.798 29.762 -0.428 0.000 1.462 229 H HN 0.581 nan 8.280 nan 0.000 0.516 230 N N 3.749 122.228 118.700 -0.367 0.000 2.609 230 N HA 0.093 4.892 4.740 0.098 0.000 0.268 230 N C -1.219 174.074 175.510 -0.362 0.000 1.106 230 N CA -0.281 52.596 53.050 -0.289 0.000 0.823 230 N CB 1.317 39.747 38.487 -0.095 0.000 1.263 230 N HN 0.446 nan 8.380 nan 0.000 0.533 231 Y N 1.168 121.309 120.300 -0.264 0.000 2.323 231 Y HA 0.484 5.092 4.550 0.097 0.000 0.331 231 Y C -0.152 175.465 175.900 -0.471 0.000 1.092 231 Y CA -0.598 57.384 58.100 -0.198 0.000 1.150 231 Y CB 0.994 39.382 38.460 -0.120 0.000 1.200 231 Y HN 0.276 nan 8.280 nan 0.000 0.472 232 F N 0.763 120.788 119.950 0.125 0.000 2.529 232 F HA 0.530 5.117 4.527 0.101 0.000 0.320 232 F C 0.142 175.962 175.800 0.033 0.000 1.118 232 F CA -1.073 56.962 58.000 0.058 0.000 0.915 232 F CB 2.012 41.027 39.000 0.025 0.000 1.161 232 F HN 0.378 nan 8.300 nan 0.000 0.445 233 T N -1.835 112.821 114.554 0.171 0.000 2.950 233 T HA 0.647 5.056 4.350 0.098 0.000 0.288 233 T C 0.733 175.485 174.700 0.086 0.000 1.035 233 T CA -0.237 61.914 62.100 0.085 0.000 1.028 233 T CB 1.576 70.461 68.868 0.028 0.000 1.109 233 T HN 1.365 nan 8.240 nan 0.000 0.514 234 G N 0.701 109.531 108.800 0.051 0.000 2.176 234 G HA2 -0.193 3.826 3.960 0.098 0.000 0.253 234 G HA3 -0.193 3.826 3.960 0.098 0.000 0.253 234 G C 0.063 175.014 174.900 0.084 0.000 0.979 234 G CA 0.025 45.161 45.100 0.059 0.000 0.641 234 G HN 0.944 nan 8.290 nan 0.000 0.530 235 I N 1.553 122.175 120.570 0.088 0.000 2.281 235 I HA 0.299 4.528 4.170 0.098 0.000 0.293 235 I C 0.651 176.875 176.117 0.178 0.000 1.085 235 I CA -0.387 61.009 61.300 0.159 0.000 1.257 235 I CB 0.771 38.877 38.000 0.177 0.000 1.430 235 I HN -0.005 nan 8.210 nan 0.000 0.489 236 K N 4.634 125.164 120.400 0.216 0.000 2.098 236 K HA 0.384 4.763 4.320 0.098 0.000 0.257 236 K C -0.394 176.443 176.600 0.394 0.000 0.999 236 K CA -0.970 55.449 56.287 0.220 0.000 0.924 236 K CB 1.009 33.596 32.500 0.144 0.000 1.028 236 K HN 0.301 nan 8.250 nan 0.000 0.466 237 L N 1.805 123.257 121.223 0.381 0.000 2.640 237 L HA -0.031 4.368 4.340 0.098 0.000 0.280 237 L C 1.113 178.110 176.870 0.212 0.000 1.229 237 L CA 2.137 57.188 54.840 0.352 0.000 0.919 237 L CB -0.426 41.781 42.059 0.246 0.000 1.168 237 L HN 0.924 nan 8.230 nan 0.000 0.496 238 G N 2.386 111.276 108.800 0.151 0.000 2.253 238 G HA2 -0.258 3.761 3.960 0.098 0.000 0.251 238 G HA3 -0.258 3.761 3.960 0.098 0.000 0.251 238 G C 0.178 175.126 174.900 0.081 0.000 0.998 238 G CA 0.169 45.326 45.100 0.094 0.000 0.621 238 G HN 0.666 nan 8.290 nan 0.000 0.524 239 D N 0.941 121.420 120.400 0.132 0.000 2.382 239 D HA 0.394 5.093 4.640 0.098 0.000 0.245 239 D C 0.796 177.117 176.300 0.034 0.000 1.120 239 D CA -0.422 53.643 54.000 0.109 0.000 0.890 239 D CB 1.005 41.918 40.800 0.188 0.000 1.201 239 D HN 0.184 nan 8.370 nan 0.000 0.433 240 L N 3.840 125.035 121.223 -0.046 0.000 2.367 240 L HA 0.200 4.599 4.340 0.098 0.000 0.275 240 L C -0.930 175.904 176.870 -0.059 0.000 1.129 240 L CA -0.195 54.541 54.840 -0.172 0.000 0.839 240 L CB -0.400 41.546 42.059 -0.188 0.000 1.133 240 L HN 0.420 nan 8.230 nan 0.000 0.453 241 Y N 3.131 123.459 120.300 0.047 0.000 2.562 241 Y HA 0.552 5.163 4.550 0.102 0.000 0.343 241 Y C -0.362 175.550 175.900 0.019 0.000 1.025 241 Y CA -1.388 56.732 58.100 0.034 0.000 1.082 241 Y CB 1.100 39.590 38.460 0.050 0.000 1.264 241 Y HN 0.462 nan 8.280 nan 0.000 0.478 242 N N 2.736 121.565 118.700 0.215 0.000 2.392 242 N HA 0.395 5.194 4.740 0.098 0.000 0.283 242 N C -1.649 173.921 175.510 0.100 0.000 1.003 242 N CA -0.519 52.609 53.050 0.131 0.000 0.892 242 N CB 2.169 40.695 38.487 0.064 0.000 1.193 242 N HN 0.847 nan 8.380 nan 0.000 0.487 243 M N 1.319 120.973 119.600 0.090 0.000 2.464 243 M HA 0.359 4.898 4.480 0.098 0.000 0.308 243 M C -1.170 175.130 176.300 0.001 0.000 1.127 243 M CA -0.542 54.766 55.300 0.012 0.000 0.913 243 M CB 2.298 34.910 32.600 0.021 0.000 1.689 243 M HN 0.415 nan 8.290 nan 0.000 0.445 244 E N 4.379 124.570 120.200 -0.014 0.000 2.248 244 E HA 0.596 5.005 4.350 0.098 0.000 0.267 244 E C -1.876 174.742 176.600 0.031 0.000 0.877 244 E CA -0.629 55.769 56.400 -0.003 0.000 0.759 244 E CB 1.934 31.636 29.700 0.003 0.000 1.182 244 E HN 0.750 nan 8.360 nan 0.000 0.418 245 I N 4.099 124.696 120.570 0.046 0.000 2.439 245 I HA 0.428 4.657 4.170 0.098 0.000 0.285 245 I C -0.436 175.815 176.117 0.224 0.000 1.021 245 I CA -0.637 60.756 61.300 0.155 0.000 1.091 245 I CB 1.796 39.933 38.000 0.228 0.000 1.242 245 I HN 0.351 nan 8.210 nan 0.000 0.439 246 R N 5.491 126.142 120.500 0.252 0.000 2.621 246 R HA 0.777 5.176 4.340 0.098 0.000 0.292 246 R C -1.902 174.603 176.300 0.342 0.000 0.969 246 R CA -0.532 55.719 56.100 0.252 0.000 0.887 246 R CB 2.249 32.633 30.300 0.140 0.000 1.180 246 R HN 0.408 nan 8.270 nan 0.000 0.450 247 V N 3.466 123.561 119.914 0.303 0.000 2.384 247 V HA 0.405 4.584 4.120 0.098 0.000 0.287 247 V C -0.562 175.710 176.094 0.297 0.000 1.020 247 V CA -0.443 62.076 62.300 0.365 0.000 0.850 247 V CB 1.891 33.971 31.823 0.428 0.000 0.987 247 V HN 0.842 nan 8.190 nan 0.000 0.436 248 T N 3.582 118.339 114.554 0.337 0.000 2.809 248 T HA 0.314 4.723 4.350 0.098 0.000 0.284 248 T C -0.369 174.461 174.700 0.217 0.000 0.992 248 T CA -0.366 61.859 62.100 0.207 0.000 0.957 248 T CB 0.715 69.655 68.868 0.121 0.000 0.942 248 T HN 0.777 nan 8.240 nan 0.000 0.439 249 D N 2.736 123.229 120.400 0.153 0.000 2.740 249 D HA -0.187 4.512 4.640 0.098 0.000 0.231 249 D C 1.301 177.809 176.300 0.346 0.000 1.194 249 D CA 1.811 55.930 54.000 0.198 0.000 0.673 249 D CB -1.159 39.732 40.800 0.151 0.000 0.995 249 D HN 1.240 nan 8.370 nan 0.000 0.411 250 G N -1.730 107.243 108.800 0.289 0.000 2.168 250 G HA2 -0.304 3.715 3.960 0.098 0.000 0.257 250 G HA3 -0.304 3.715 3.960 0.098 0.000 0.257 250 G C 0.372 174.833 174.900 -0.731 0.000 0.997 250 G CA 0.434 45.336 45.100 -0.330 0.000 0.708 250 G HN 0.623 nan 8.290 nan 0.000 0.520 251 V N 0.347 120.156 119.914 -0.175 0.000 2.435 251 V HA 0.799 4.978 4.120 0.098 0.000 0.290 251 V C 0.629 176.743 176.094 0.034 0.000 1.030 251 V CA -0.475 61.733 62.300 -0.152 0.000 0.881 251 V CB 1.650 33.369 31.823 -0.174 0.000 0.983 251 V HN 1.027 nan 8.190 nan 0.000 0.445 252 A N 4.531 127.391 122.820 0.067 0.000 2.301 252 A HA 0.766 5.145 4.320 0.098 0.000 0.298 252 A C -1.185 176.254 177.584 -0.241 0.000 1.185 252 A CA -0.243 51.826 52.037 0.052 0.000 0.830 252 A CB 0.195 19.190 19.000 -0.008 0.000 1.112 252 A HN 0.749 nan 8.150 nan 0.000 0.508 253 Y N 1.774 122.135 120.300 0.103 0.000 2.345 253 Y HA 0.440 5.049 4.550 0.097 0.000 0.331 253 Y C 0.196 176.145 175.900 0.082 0.000 0.959 253 Y CA -0.770 57.380 58.100 0.084 0.000 1.204 253 Y CB 1.993 40.495 38.460 0.071 0.000 1.135 253 Y HN 0.600 nan 8.280 nan 0.000 0.477 254 V N 0.518 120.548 119.914 0.193 0.000 2.370 254 V HA 0.806 4.985 4.120 0.098 0.000 0.283 254 V C -0.439 175.766 176.094 0.186 0.000 1.023 254 V CA -0.377 62.019 62.300 0.159 0.000 0.857 254 V CB 1.309 33.216 31.823 0.140 0.000 0.985 254 V HN 0.731 nan 8.190 nan 0.000 0.443 255 T N 7.247 121.838 114.554 0.062 0.000 2.890 255 T HA 0.594 5.003 4.350 0.098 0.000 0.295 255 T C -0.496 174.089 174.700 -0.193 0.000 0.993 255 T CA -0.420 61.691 62.100 0.019 0.000 0.979 255 T CB 1.368 70.267 68.868 0.051 0.000 0.967 255 T HN 0.630 nan 8.240 nan 0.000 0.441 256 M N 3.372 122.706 119.600 -0.443 0.000 2.149 256 M HA 0.412 4.951 4.480 0.098 0.000 0.342 256 M C 0.332 176.563 176.300 -0.116 0.000 1.068 256 M CA -0.755 54.288 55.300 -0.428 0.000 0.991 256 M CB 0.471 32.545 32.600 -0.876 0.000 1.596 256 M HN 0.583 nan 8.290 nan 0.000 0.439 257 N N 2.515 121.201 118.700 -0.024 0.000 2.725 257 N HA -0.183 4.616 4.740 0.098 0.000 0.251 257 N C 0.884 176.428 175.510 0.056 0.000 1.031 257 N CA 1.364 54.437 53.050 0.039 0.000 0.720 257 N CB -1.283 37.242 38.487 0.064 0.000 0.930 257 N HN 1.179 nan 8.380 nan 0.000 0.543 258 G N -0.830 108.000 108.800 0.050 0.000 2.184 258 G HA2 -0.326 3.693 3.960 0.098 0.000 0.264 258 G HA3 -0.326 3.693 3.960 0.098 0.000 0.264 258 G C -0.334 174.625 174.900 0.099 0.000 0.975 258 G CA 0.479 45.618 45.100 0.064 0.000 0.642 258 G HN 0.661 nan 8.290 nan 0.000 0.536 259 D N 1.346 121.837 120.400 0.152 0.000 2.396 259 D HA 0.542 5.241 4.640 0.098 0.000 0.225 259 D C 0.033 176.519 176.300 0.311 0.000 1.121 259 D CA 0.091 54.235 54.000 0.240 0.000 0.853 259 D CB 0.557 41.568 40.800 0.352 0.000 1.043 259 D HN 0.029 nan 8.370 nan 0.000 0.500 260 T N 5.076 119.762 114.554 0.221 0.000 2.771 260 T HA 0.485 4.894 4.350 0.098 0.000 0.281 260 T C 0.143 174.967 174.700 0.208 0.000 0.982 260 T CA -0.856 61.379 62.100 0.227 0.000 0.978 260 T CB 1.114 70.093 68.868 0.185 0.000 0.930 260 T HN 0.178 nan 8.240 nan 0.000 0.447 261 R N 1.772 122.403 120.500 0.220 0.000 2.787 261 R HA 0.790 5.189 4.340 0.098 0.000 0.271 261 R C -0.263 176.082 176.300 0.075 0.000 0.993 261 R CA -0.880 55.287 56.100 0.111 0.000 0.993 261 R CB 1.639 31.966 30.300 0.046 0.000 1.155 261 R HN 0.758 nan 8.270 nan 0.000 0.486 262 S N -0.825 114.864 115.700 -0.017 0.000 2.599 262 S HA 0.733 5.262 4.470 0.098 0.000 0.287 262 S C -0.741 173.762 174.600 -0.162 0.000 1.105 262 S CA -0.744 57.344 58.200 -0.188 0.000 0.899 262 S CB 2.024 64.981 63.200 -0.405 0.000 1.100 262 S HN 0.224 nan 8.310 nan 0.000 0.482 263 V N 1.872 121.664 119.914 -0.202 0.000 2.567 263 V HA 0.375 4.554 4.120 0.098 0.000 0.298 263 V C -1.145 174.893 176.094 -0.094 0.000 1.047 263 V CA -0.643 61.591 62.300 -0.111 0.000 0.880 263 V CB 1.802 33.581 31.823 -0.073 0.000 1.009 263 V HN 1.047 nan 8.190 nan 0.000 0.429 264 D N 4.242 124.584 120.400 -0.096 0.000 2.508 264 D HA 0.119 4.818 4.640 0.098 0.000 0.224 264 D C 1.096 177.340 176.300 -0.093 0.000 1.171 264 D CA -0.372 53.552 54.000 -0.127 0.000 1.006 264 D CB 0.319 41.058 40.800 -0.102 0.000 1.073 264 D HN 0.490 nan 8.370 nan 0.000 0.513 265 F N 0.990 120.832 119.950 -0.180 0.000 2.146 265 F HA -0.116 4.471 4.527 0.100 0.000 0.298 265 F C 1.698 177.474 175.800 -0.041 0.000 1.096 265 F CA 0.325 58.191 58.000 -0.224 0.000 1.275 265 F CB -0.738 37.904 39.000 -0.598 0.000 1.008 265 F HN 0.061 nan 8.300 nan 0.000 0.480 266 V N 1.421 120.972 119.914 -0.605 0.000 2.515 266 V HA -0.125 4.054 4.120 0.098 0.000 0.250 266 V C 2.733 178.709 176.094 -0.196 0.000 1.058 266 V CA 1.854 63.940 62.300 -0.357 0.000 1.064 266 V CB -1.249 30.191 31.823 -0.639 0.000 0.675 266 V HN 0.634 nan 8.190 nan 0.000 0.461 267 G N -0.478 108.219 108.800 -0.172 0.000 2.448 267 G HA2 -0.256 3.763 3.960 0.098 0.000 0.218 267 G HA3 -0.256 3.763 3.960 0.098 0.000 0.218 267 G C 1.580 176.464 174.900 -0.026 0.000 1.135 267 G CA 0.876 45.923 45.100 -0.089 0.000 0.784 267 G HN 0.469 nan 8.290 nan 0.000 0.543 268 K N -0.007 120.405 120.400 0.020 0.000 2.155 268 K HA -0.013 4.366 4.320 0.098 0.000 0.203 268 K C -0.230 176.426 176.600 0.094 0.000 1.052 268 K CA 0.956 57.285 56.287 0.068 0.000 0.948 268 K CB 0.219 32.784 32.500 0.109 0.000 0.728 268 K HN 0.229 nan 8.250 nan 0.000 0.448 269 D N -1.681 118.809 120.400 0.151 0.000 2.354 269 D HA 0.263 4.962 4.640 0.098 0.000 0.230 269 D C -0.074 176.260 176.300 0.057 0.000 1.361 269 D CA 0.136 54.188 54.000 0.088 0.000 0.992 269 D CB 1.170 42.011 40.800 0.068 0.000 1.409 269 D HN 0.035 nan 8.370 nan 0.000 0.573 270 A N 2.578 125.366 122.820 -0.053 0.000 2.131 270 A HA 0.026 4.405 4.320 0.098 0.000 0.220 270 A C 2.056 179.567 177.584 -0.122 0.000 1.158 270 A CA 1.822 53.785 52.037 -0.123 0.000 0.665 270 A CB -0.610 18.312 19.000 -0.131 0.000 0.795 270 A HN 0.620 nan 8.150 nan 0.000 0.460 271 G N -1.459 107.254 108.800 -0.144 0.000 2.462 271 G HA2 -0.263 3.756 3.960 0.098 0.000 0.220 271 G HA3 -0.263 3.756 3.960 0.098 0.000 0.220 271 G C 1.235 176.039 174.900 -0.160 0.000 1.121 271 G CA 0.829 45.810 45.100 -0.197 0.000 0.758 271 G HN 0.749 nan 8.290 nan 0.000 0.559 272 W N 0.868 122.179 121.300 0.017 0.000 2.468 272 W HA 0.065 4.784 4.660 0.099 0.000 0.262 272 W C 2.516 179.115 176.519 0.134 0.000 1.241 272 W CA 0.723 58.168 57.345 0.166 0.000 1.232 272 W CB 0.185 29.864 29.460 0.366 0.000 1.124 272 W HN 0.178 nan 8.180 nan 0.000 0.597 273 K N -0.061 120.383 120.400 0.074 0.000 2.288 273 K HA -0.082 4.297 4.320 0.098 0.000 0.201 273 K C 1.153 177.841 176.600 0.147 0.000 1.048 273 K CA 0.811 57.069 56.287 -0.049 0.000 0.956 273 K CB -0.238 32.059 32.500 -0.338 0.000 0.746 273 K HN 0.118 nan 8.250 nan 0.000 0.461 274 N N 0.460 119.200 118.700 0.068 0.000 2.398 274 N HA 0.073 4.872 4.740 0.098 0.000 0.188 274 N C 0.134 175.644 175.510 0.000 0.000 1.122 274 N CA 0.498 53.564 53.050 0.028 0.000 0.866 274 N CB 0.341 38.808 38.487 -0.032 0.000 0.970 274 N HN 0.109 nan 8.380 nan 0.000 0.462 275 L N 0.007 121.237 121.223 0.012 0.000 2.303 275 L HA 0.461 4.860 4.340 0.098 0.000 0.266 275 L C 0.071 176.716 176.870 -0.375 0.000 1.011 275 L CA -0.880 53.862 54.840 -0.164 0.000 0.818 275 L CB 1.511 43.477 42.059 -0.154 0.000 1.326 275 L HN -0.292 nan 8.230 nan 0.000 0.435 276 K N 0.081 120.144 120.400 -0.562 0.000 2.303 276 K HA 0.706 5.085 4.320 0.098 0.000 0.233 276 K C -1.592 174.283 176.600 -1.207 0.000 1.046 276 K CA -0.553 55.325 56.287 -0.682 0.000 0.895 276 K CB 1.354 33.663 32.500 -0.317 0.000 1.220 276 K HN 0.236 nan 8.250 nan 0.000 0.470 277 Y N -0.576 119.320 120.300 -0.672 0.000 2.581 277 Y HA 0.436 5.045 4.550 0.098 0.000 0.337 277 Y C -1.072 173.974 175.900 -1.424 0.000 1.108 277 Y CA -1.127 56.300 58.100 -1.121 0.000 1.033 277 Y CB 1.620 39.136 38.460 -1.574 0.000 1.318 277 Y HN 0.525 nan 8.280 nan 0.000 0.459 278 Y N -1.290 118.561 120.300 -0.747 0.000 2.571 278 Y HA 0.776 5.384 4.550 0.097 0.000 0.341 278 Y C -1.582 174.304 175.900 -0.022 0.000 1.076 278 Y CA -2.394 55.493 58.100 -0.355 0.000 1.029 278 Y CB 0.996 39.365 38.460 -0.152 0.000 1.308 278 Y HN 0.443 nan 8.280 nan 0.000 0.461 279 F N 2.135 122.405 119.950 0.534 0.000 2.380 279 F HA 0.572 5.159 4.527 0.099 0.000 0.325 279 F C 0.244 176.381 175.800 0.562 0.000 1.136 279 F CA -0.357 57.925 58.000 0.469 0.000 1.171 279 F CB 1.049 40.343 39.000 0.489 0.000 1.230 279 F HN 0.328 nan 8.300 nan 0.000 0.554 280 K N 1.448 122.258 120.400 0.682 0.000 2.498 280 K HA 0.816 5.195 4.320 0.098 0.000 0.254 280 K C -1.605 175.154 176.600 0.266 0.000 0.933 280 K CA -1.101 55.480 56.287 0.489 0.000 0.806 280 K CB 2.500 35.175 32.500 0.292 0.000 1.301 280 K HN 0.646 nan 8.250 nan 0.000 0.432 281 A N 1.068 123.907 122.820 0.032 0.000 2.488 281 A HA 0.852 5.231 4.320 0.098 0.000 0.295 281 A C -0.296 177.058 177.584 -0.384 0.000 1.045 281 A CA 0.141 52.084 52.037 -0.156 0.000 0.703 281 A CB 1.767 20.652 19.000 -0.191 0.000 1.271 281 A HN 0.879 nan 8.150 nan 0.000 0.400 282 G N 1.041 109.508 108.800 -0.554 0.000 2.419 282 G HA2 0.332 4.351 3.960 0.098 0.000 0.061 282 G HA3 0.332 4.351 3.960 0.098 0.000 0.061 282 G C -1.353 172.900 174.900 -1.077 0.000 0.907 282 G CA 0.251 44.511 45.100 -1.399 0.000 1.174 282 G HN 1.311 nan 8.290 nan 0.000 0.468 283 N N -0.250 117.912 118.700 -0.896 0.000 2.609 283 N HA 0.418 5.217 4.740 0.098 0.000 0.268 283 N C -1.988 173.508 175.510 -0.025 0.000 1.106 283 N CA -0.562 52.320 53.050 -0.281 0.000 0.823 283 N CB 1.056 39.568 38.487 0.041 0.000 1.263 283 N HN 0.445 nan 8.380 nan 0.000 0.533 284 Y N 4.176 124.395 120.300 -0.134 0.000 2.491 284 Y HA 0.445 5.052 4.550 0.095 0.000 0.334 284 Y C -0.899 174.954 175.900 -0.078 0.000 0.969 284 Y CA -1.278 56.779 58.100 -0.071 0.000 1.241 284 Y CB 0.558 38.992 38.460 -0.042 0.000 1.105 284 Y HN 0.189 nan 8.280 nan 0.000 0.503 285 V N 7.653 127.571 119.914 0.007 0.000 2.408 285 V HA 0.252 4.431 4.120 0.098 0.000 0.267 285 V C -0.186 175.674 176.094 -0.390 0.000 1.047 285 V CA -0.399 61.816 62.300 -0.141 0.000 0.937 285 V CB 0.842 32.630 31.823 -0.058 0.000 0.999 285 V HN 0.675 nan 8.190 nan 0.000 0.472 286 Q N 5.137 124.601 119.800 -0.560 0.000 3.181 286 Q HA 0.358 4.757 4.340 0.098 0.000 0.293 286 Q C -0.615 174.975 176.000 -0.684 0.000 1.406 286 Q CA 0.174 55.338 55.803 -1.065 0.000 1.026 286 Q CB -0.151 28.102 28.738 -0.809 0.000 1.630 286 Q HN 0.829 nan 8.270 nan 0.000 0.553 287 D N 0.920 121.105 120.400 -0.358 0.000 2.711 287 D HA 0.024 4.723 4.640 0.098 0.000 0.204 287 D C -0.618 175.795 176.300 0.189 0.000 1.257 287 D CA -0.264 53.744 54.000 0.014 0.000 0.808 287 D CB 0.616 41.402 40.800 -0.024 0.000 1.780 287 D HN 0.425 nan 8.370 nan 0.000 0.537 288 N N 1.048 119.902 118.700 0.256 0.000 2.377 288 N HA 0.069 4.868 4.740 0.098 0.000 0.259 288 N C -0.231 175.335 175.510 0.093 0.000 1.332 288 N CA -0.536 52.616 53.050 0.169 0.000 0.877 288 N CB 0.727 39.293 38.487 0.131 0.000 1.299 288 N HN 0.291 nan 8.380 nan 0.000 0.501 289 T N -1.392 113.213 114.554 0.085 0.000 2.910 289 T HA 0.129 4.538 4.350 0.098 0.000 0.293 289 T C 1.626 176.359 174.700 0.054 0.000 1.015 289 T CA -0.163 61.974 62.100 0.061 0.000 1.094 289 T CB 1.743 70.645 68.868 0.056 0.000 0.968 289 T HN 0.193 nan 8.240 nan 0.000 0.521 290 S N 1.119 116.847 115.700 0.047 0.000 2.419 290 S HA -0.134 4.395 4.470 0.098 0.000 0.233 290 S C 1.670 176.300 174.600 0.051 0.000 1.016 290 S CA 1.141 59.369 58.200 0.047 0.000 0.974 290 S CB -1.228 61.997 63.200 0.040 0.000 0.786 290 S HN 1.029 nan 8.310 nan 0.000 0.492 291 T N -2.664 111.920 114.554 0.049 0.000 3.186 291 T HA 0.488 4.897 4.350 0.098 0.000 0.257 291 T C 1.517 176.250 174.700 0.054 0.000 1.029 291 T CA 0.170 62.300 62.100 0.051 0.000 0.916 291 T CB 0.302 69.196 68.868 0.043 0.000 1.041 291 T HN 0.370 nan 8.240 nan 0.000 0.562 292 G N 0.954 109.787 108.800 0.055 0.000 2.471 292 G HA2 0.389 4.408 3.960 0.098 0.000 0.219 292 G HA3 0.389 4.408 3.960 0.098 0.000 0.219 292 G C 1.128 176.063 174.900 0.059 0.000 1.125 292 G CA 0.213 45.344 45.100 0.052 0.000 0.775 292 G HN 1.072 nan 8.290 nan 0.000 0.548 293 G N -0.692 108.152 108.800 0.074 0.000 2.554 293 G HA2 0.121 4.140 3.960 0.098 0.000 0.253 293 G HA3 0.121 4.140 3.960 0.098 0.000 0.253 293 G C 0.177 175.135 174.900 0.096 0.000 1.172 293 G CA 0.644 45.805 45.100 0.102 0.000 0.950 293 G HN 1.957 nan 8.290 nan 0.000 0.557 294 S N -1.123 114.641 115.700 0.106 0.000 2.587 294 S HA 0.937 5.466 4.470 0.098 0.000 0.269 294 S C -0.552 174.084 174.600 0.060 0.000 1.154 294 S CA 0.500 58.719 58.200 0.031 0.000 0.824 294 S CB 1.327 64.624 63.200 0.162 0.000 1.118 294 S HN 2.611 nan 8.310 nan 0.000 0.462 295 A N 0.854 123.659 122.820 -0.025 0.000 2.401 295 A HA 0.886 5.265 4.320 0.098 0.000 0.310 295 A C -1.047 176.631 177.584 0.156 0.000 1.075 295 A CA -0.891 51.188 52.037 0.070 0.000 0.746 295 A CB 0.971 19.988 19.000 0.029 0.000 1.277 295 A HN 0.891 nan 8.150 nan 0.000 0.425 296 I N 1.207 121.898 120.570 0.201 0.000 2.466 296 I HA 0.613 4.842 4.170 0.098 0.000 0.289 296 I C 0.174 176.390 176.117 0.165 0.000 1.026 296 I CA -0.369 61.079 61.300 0.247 0.000 1.078 296 I CB 1.993 40.140 38.000 0.245 0.000 1.249 296 I HN 0.772 nan 8.210 nan 0.000 0.429 297 A N 6.444 129.421 122.820 0.261 0.000 2.435 297 A HA 0.844 5.223 4.320 0.098 0.000 0.304 297 A C -1.005 176.733 177.584 0.258 0.000 1.064 297 A CA -0.720 51.437 52.037 0.200 0.000 0.727 297 A CB 1.817 20.887 19.000 0.116 0.000 1.284 297 A HN 0.677 nan 8.150 nan 0.000 0.415 298 K N 0.712 121.132 120.400 0.032 0.000 2.375 298 K HA 0.729 5.108 4.320 0.098 0.000 0.249 298 K C -1.621 174.859 176.600 -0.201 0.000 0.942 298 K CA -0.456 55.731 56.287 -0.167 0.000 0.806 298 K CB 2.332 34.606 32.500 -0.376 0.000 1.227 298 K HN 0.588 nan 8.250 nan 0.000 0.430 299 L N 2.653 123.689 121.223 -0.311 0.000 2.385 299 L HA 0.396 4.795 4.340 0.098 0.000 0.273 299 L C -0.341 176.293 176.870 -0.394 0.000 0.990 299 L CA -0.585 54.085 54.840 -0.283 0.000 0.821 299 L CB 1.251 43.175 42.059 -0.224 0.000 1.279 299 L HN 0.730 nan 8.230 nan 0.000 0.412 300 Y N 0.094 120.393 120.300 -0.003 0.000 2.507 300 Y HA 0.145 4.751 4.550 0.093 0.000 0.263 300 Y C 1.135 177.206 175.900 0.286 0.000 1.093 300 Y CA -0.176 58.006 58.100 0.137 0.000 1.285 300 Y CB 0.844 39.325 38.460 0.035 0.000 1.115 300 Y HN 0.604 nan 8.280 nan 0.000 0.533 301 S N -0.050 115.848 115.700 0.330 0.000 2.541 301 S HA 0.671 5.200 4.470 0.098 0.000 0.271 301 S C -1.645 173.057 174.600 0.170 0.000 1.133 301 S CA -0.755 57.630 58.200 0.307 0.000 0.876 301 S CB 2.234 65.549 63.200 0.192 0.000 1.105 301 S HN 0.072 nan 8.310 nan 0.000 0.470 302 L N 1.920 123.256 121.223 0.189 0.000 2.614 302 L HA 0.779 5.178 4.340 0.098 0.000 0.264 302 L C -1.049 175.939 176.870 0.196 0.000 0.940 302 L CA 0.366 55.273 54.840 0.111 0.000 0.903 302 L CB 1.759 43.802 42.059 -0.026 0.000 1.306 302 L HN 1.242 nan 8.230 nan 0.000 0.410 303 S N 3.427 119.218 115.700 0.153 0.000 2.564 303 S HA 0.955 5.484 4.470 0.098 0.000 0.274 303 S C -1.438 173.197 174.600 0.058 0.000 1.124 303 S CA -0.697 57.593 58.200 0.151 0.000 0.869 303 S CB 2.106 65.358 63.200 0.088 0.000 1.105 303 S HN 0.494 nan 8.310 nan 0.000 0.472 304 V N 1.675 121.613 119.914 0.039 0.000 2.656 304 V HA 0.842 5.021 4.120 0.098 0.000 0.307 304 V C -0.398 175.579 176.094 -0.195 0.000 1.051 304 V CA -0.490 61.727 62.300 -0.139 0.000 0.893 304 V CB 1.830 33.612 31.823 -0.069 0.000 0.999 304 V HN 1.038 nan 8.190 nan 0.000 0.426 305 S N 2.994 118.488 115.700 -0.344 0.000 2.594 305 S HA 0.545 5.074 4.470 0.098 0.000 0.296 305 S C -0.940 173.371 174.600 -0.481 0.000 1.124 305 S CA -0.615 57.410 58.200 -0.292 0.000 1.011 305 S CB 0.761 63.855 63.200 -0.176 0.000 1.016 305 S HN 0.806 nan 8.310 nan 0.000 0.485 306 H N 3.264 122.266 119.070 -0.113 0.000 2.439 306 H HA 0.362 4.977 4.556 0.098 0.000 0.239 306 H C 0.415 175.610 175.328 -0.222 0.000 1.432 306 H CA -0.393 55.543 56.048 -0.186 0.000 1.373 306 H CB 0.502 30.223 29.762 -0.069 0.000 1.463 306 H HN 0.474 nan 8.280 nan 0.000 0.530 307 S N 0.000 115.580 115.700 -0.200 0.000 2.498 307 S HA 0.000 4.529 4.470 0.098 0.000 0.327 307 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 307 S CB 0.000 63.099 63.200 -0.169 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517