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 2vgn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVISLKKDSF NKGGAVITLL PEDKEDLFTV YQIVDKDDEL IFKKKFXXXX DATA SEQUENCE XXXXXXXXXD LVKLKIKVIS EDFDXKDEYL KYKGVTVTDE SGASNVDIPV DATA SEQUENCE GKYLSFTLDY VYPFTIIKQN FNKFXQKLLN EACNIEYKSD TAAVVLQEGI DATA SEQUENCE AHVCLVTSSS TILKQKIEYX XXXXXXXXDV LKFDEKTEKF YKAIYSAXKK DATA SEQUENCE DLNFDKLKTI ILCSPGFYAK ILXDKIFQYA EEEHNKKILD NKGXFFIAHC DATA SEQUENCE STGYLQGINE VLKNPLYASK LQDTKYSKEI XVXDEFLLHL NKDDDKAWYG DATA SEQUENCE EKEVVKAAEY GAISYLLLTD KVLHSDNIAQ REEYLKLXDS VESNGGKALV DATA SEQUENCE LSTLHSLGEE LDQLTGIACI LKYPLPDLDE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.025 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 V N 6.660 126.555 119.914 -0.031 0.000 2.364 3 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 3 V C 0.999 177.065 176.094 -0.045 0.000 1.036 3 V CA -0.373 61.896 62.300 -0.052 0.000 0.880 3 V CB 1.021 32.816 31.823 -0.046 0.000 0.991 3 V HN 0.744 nan 8.190 nan 0.000 0.460 4 I N 3.768 124.303 120.570 -0.057 0.000 2.333 4 I HA -0.007 4.163 4.170 -0.000 0.000 0.246 4 I C 1.091 177.182 176.117 -0.043 0.000 1.106 4 I CA 1.193 62.468 61.300 -0.041 0.000 1.411 4 I CB 0.070 38.048 38.000 -0.037 0.000 1.082 4 I HN 0.812 nan 8.210 nan 0.000 0.420 5 S N -0.148 115.516 115.700 -0.061 0.000 2.567 5 S HA 0.661 5.130 4.470 -0.000 0.000 0.270 5 S C -1.472 173.081 174.600 -0.078 0.000 1.152 5 S CA -0.906 57.260 58.200 -0.057 0.000 0.835 5 S CB 1.974 65.144 63.200 -0.049 0.000 1.115 5 S HN 0.046 nan 8.310 nan 0.000 0.459 6 L N 1.008 122.192 121.223 -0.065 0.000 2.596 6 L HA 0.630 4.969 4.340 -0.000 0.000 0.265 6 L C -1.614 175.223 176.870 -0.054 0.000 0.962 6 L CA -0.520 54.270 54.840 -0.083 0.000 0.891 6 L CB 1.244 43.259 42.059 -0.074 0.000 1.248 6 L HN 0.895 nan 8.230 nan 0.000 0.410 7 K N 4.658 125.018 120.400 -0.065 0.000 2.265 7 K HA 0.560 4.880 4.320 -0.000 0.000 0.267 7 K C -0.547 176.036 176.600 -0.028 0.000 0.994 7 K CA -0.667 55.596 56.287 -0.038 0.000 0.860 7 K CB 2.245 34.721 32.500 -0.039 0.000 1.099 7 K HN 0.547 nan 8.250 nan 0.000 0.448 8 K N 1.001 121.402 120.400 0.002 0.000 2.267 8 K HA 0.280 4.599 4.320 -0.000 0.000 0.236 8 K C -0.470 176.140 176.600 0.017 0.000 1.030 8 K CA -0.807 55.496 56.287 0.026 0.000 0.930 8 K CB 0.766 33.304 32.500 0.063 0.000 1.182 8 K HN 0.410 nan 8.250 nan 0.000 0.474 9 D N -1.094 119.324 120.400 0.029 0.000 2.440 9 D HA 0.287 4.926 4.640 -0.000 0.000 0.258 9 D C 0.326 176.625 176.300 -0.002 0.000 1.092 9 D CA -0.200 53.816 54.000 0.025 0.000 1.016 9 D CB 1.861 42.695 40.800 0.056 0.000 1.141 9 D HN 0.337 nan 8.370 nan 0.000 0.552 10 S N -0.789 114.894 115.700 -0.028 0.000 2.517 10 S HA 0.095 4.564 4.470 -0.000 0.000 0.228 10 S C 1.713 176.234 174.600 -0.131 0.000 1.060 10 S CA -0.033 58.086 58.200 -0.135 0.000 0.937 10 S CB -0.039 63.003 63.200 -0.263 0.000 0.840 10 S HN 0.423 nan 8.310 nan 0.000 0.546 11 F N 1.792 121.746 119.950 0.006 0.000 2.664 11 F HA 0.283 4.810 4.527 -0.001 0.000 0.296 11 F C 0.361 176.166 175.800 0.008 0.000 1.125 11 F CA 0.118 58.121 58.000 0.006 0.000 1.444 11 F CB 0.375 39.377 39.000 0.003 0.000 1.114 11 F HN 0.058 nan 8.300 nan 0.000 0.576 12 N N 0.464 119.273 118.700 0.183 0.000 2.573 12 N HA 0.105 4.845 4.740 -0.000 0.000 0.262 12 N C 0.423 175.984 175.510 0.086 0.000 1.029 12 N CA -0.216 52.906 53.050 0.119 0.000 0.882 12 N CB 1.477 40.023 38.487 0.098 0.000 1.204 12 N HN -0.171 nan 8.380 nan 0.000 0.519 13 K N 0.670 121.113 120.400 0.073 0.000 2.209 13 K HA -0.014 4.305 4.320 -0.000 0.000 0.204 13 K C 1.561 178.204 176.600 0.072 0.000 1.048 13 K CA 0.638 56.960 56.287 0.059 0.000 0.940 13 K CB -0.199 32.328 32.500 0.044 0.000 0.729 13 K HN 0.597 nan 8.250 nan 0.000 0.451 14 G N 0.437 109.284 108.800 0.078 0.000 3.042 14 G HA2 0.068 4.028 3.960 -0.000 0.000 0.212 14 G HA3 0.068 4.028 3.960 -0.000 0.000 0.212 14 G C 0.607 175.587 174.900 0.134 0.000 1.166 14 G CA 0.175 45.338 45.100 0.105 0.000 0.767 14 G HN 0.290 nan 8.290 nan 0.000 0.546 15 G N -0.126 108.734 108.800 0.099 0.000 2.403 15 G HA2 0.616 4.575 3.960 -0.000 0.000 0.259 15 G HA3 0.616 4.575 3.960 -0.000 0.000 0.259 15 G C -0.409 174.527 174.900 0.061 0.000 1.244 15 G CA 0.575 45.717 45.100 0.071 0.000 0.849 15 G HN 0.739 nan 8.290 nan 0.000 0.532 16 A N 1.147 123.963 122.820 -0.006 0.000 2.604 16 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 16 A C -1.349 176.147 177.584 -0.148 0.000 1.067 16 A CA -0.481 51.498 52.037 -0.096 0.000 0.683 16 A CB 1.816 20.667 19.000 -0.247 0.000 1.281 16 A HN 1.206 nan 8.150 nan 0.000 0.407 17 V N 2.125 121.946 119.914 -0.155 0.000 2.409 17 V HA 0.459 4.578 4.120 -0.000 0.000 0.290 17 V C -0.800 175.181 176.094 -0.188 0.000 1.017 17 V CA -0.033 62.179 62.300 -0.146 0.000 0.841 17 V CB 1.084 32.853 31.823 -0.089 0.000 1.003 17 V HN 0.666 nan 8.190 nan 0.000 0.426 18 I N 3.737 124.164 120.570 -0.238 0.000 2.406 18 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 18 I C 0.090 176.066 176.117 -0.236 0.000 0.999 18 I CA -0.158 60.983 61.300 -0.265 0.000 1.124 18 I CB 2.180 39.955 38.000 -0.374 0.000 1.289 18 I HN 0.449 nan 8.210 nan 0.000 0.441 19 T N 7.730 122.165 114.554 -0.197 0.000 2.779 19 T HA 0.756 5.106 4.350 -0.000 0.000 0.280 19 T C -0.420 174.150 174.700 -0.216 0.000 0.987 19 T CA -0.499 61.479 62.100 -0.204 0.000 0.966 19 T CB 1.024 69.822 68.868 -0.118 0.000 0.933 19 T HN 0.508 nan 8.240 nan 0.000 0.442 20 L N 1.074 122.107 121.223 -0.316 0.000 2.600 20 L HA 0.915 5.255 4.340 -0.000 0.000 0.257 20 L C -2.097 174.658 176.870 -0.191 0.000 1.048 20 L CA -1.491 53.203 54.840 -0.244 0.000 0.869 20 L CB 1.971 43.873 42.059 -0.262 0.000 1.482 20 L HN 0.502 nan 8.230 nan 0.000 0.408 21 L N 2.415 123.614 121.223 -0.041 0.000 2.406 21 L HA 0.730 5.070 4.340 -0.000 0.000 0.270 21 L C -2.716 174.233 176.870 0.132 0.000 0.982 21 L CA -1.340 53.556 54.840 0.092 0.000 0.843 21 L CB 1.806 43.917 42.059 0.088 0.000 1.225 21 L HN 0.426 nan 8.230 nan 0.000 0.412 22 P HA 0.341 nan 4.420 nan 0.000 0.279 22 P C -0.580 176.867 177.300 0.246 0.000 1.239 22 P CA -0.066 63.187 63.100 0.254 0.000 0.789 22 P CB 1.095 33.027 31.700 0.387 0.000 0.933 23 E N 0.471 120.662 120.200 -0.014 0.000 2.485 23 E HA 0.061 4.411 4.350 -0.000 0.000 0.213 23 E C -0.245 175.864 176.600 -0.818 0.000 0.923 23 E CA 0.205 56.453 56.400 -0.254 0.000 1.054 23 E CB 0.498 30.124 29.700 -0.123 0.000 1.077 23 E HN 0.635 nan 8.360 nan 0.000 0.509 24 D N -1.302 118.680 120.400 -0.696 0.000 2.759 24 D HA 0.008 4.648 4.640 -0.000 0.000 0.321 24 D C 0.482 176.675 176.300 -0.179 0.000 1.267 24 D CA -0.708 52.890 54.000 -0.671 0.000 0.933 24 D CB 0.294 40.929 40.800 -0.275 0.000 1.431 24 D HN -0.101 nan 8.370 nan 0.000 0.504 25 K N -0.389 120.035 120.400 0.041 0.000 2.209 25 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 25 K C 0.984 177.714 176.600 0.217 0.000 1.048 25 K CA 1.329 57.746 56.287 0.217 0.000 0.940 25 K CB -0.146 32.458 32.500 0.172 0.000 0.729 25 K HN 0.266 nan 8.250 nan 0.000 0.451 26 E N 1.502 121.793 120.200 0.152 0.000 2.106 26 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 26 E C 1.612 178.343 176.600 0.219 0.000 0.984 26 E CA 1.431 57.954 56.400 0.205 0.000 0.806 26 E CB -0.170 29.619 29.700 0.147 0.000 0.750 26 E HN 0.364 nan 8.360 nan 0.000 0.458 27 D N 0.235 120.726 120.400 0.151 0.000 2.182 27 D HA -0.150 4.489 4.640 -0.000 0.000 0.201 27 D C 1.852 178.278 176.300 0.209 0.000 0.986 27 D CA 0.754 54.843 54.000 0.149 0.000 0.847 27 D CB -0.139 40.731 40.800 0.117 0.000 0.942 27 D HN 0.203 nan 8.370 nan 0.000 0.467 28 L N -0.410 120.980 121.223 0.278 0.000 2.131 28 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 28 L C 2.292 179.288 176.870 0.210 0.000 1.092 28 L CA 0.675 55.678 54.840 0.271 0.000 0.759 28 L CB -0.363 41.904 42.059 0.347 0.000 0.903 28 L HN -0.005 nan 8.230 nan 0.000 0.435 29 F N 0.865 120.885 119.950 0.117 0.000 2.293 29 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 29 F C 2.420 178.247 175.800 0.045 0.000 1.089 29 F CA 1.332 59.368 58.000 0.060 0.000 1.377 29 F CB -0.564 38.569 39.000 0.222 0.000 1.051 29 F HN -0.075 nan 8.300 nan 0.000 0.511 30 T N 0.318 114.862 114.554 -0.018 0.000 2.622 30 T HA -0.181 4.168 4.350 -0.000 0.000 0.266 30 T C 2.275 176.913 174.700 -0.103 0.000 1.047 30 T CA 1.979 64.004 62.100 -0.124 0.000 1.159 30 T CB -0.852 68.005 68.868 -0.020 0.000 0.863 30 T HN 0.089 nan 8.240 nan 0.000 0.422 31 V N 0.674 120.604 119.914 0.027 0.000 2.317 31 V HA -0.231 3.888 4.120 -0.000 0.000 0.251 31 V C 2.082 178.199 176.094 0.039 0.000 1.065 31 V CA 1.950 64.307 62.300 0.094 0.000 1.049 31 V CB -0.768 31.206 31.823 0.253 0.000 0.651 31 V HN 0.550 nan 8.190 nan 0.000 0.450 32 Y N 0.757 120.939 120.300 -0.196 0.000 2.315 32 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 32 Y C 2.398 178.056 175.900 -0.404 0.000 1.154 32 Y CA 1.849 59.773 58.100 -0.293 0.000 1.229 32 Y CB -0.144 37.892 38.460 -0.705 0.000 0.980 32 Y HN 0.345 nan 8.280 nan 0.000 0.540 33 Q N -0.747 118.680 119.800 -0.621 0.000 2.403 33 Q HA 0.123 4.462 4.340 -0.000 0.000 0.203 33 Q C 1.509 177.186 176.000 -0.538 0.000 0.932 33 Q CA 0.459 55.614 55.803 -1.080 0.000 0.945 33 Q CB 0.322 28.624 28.738 -0.726 0.000 1.045 33 Q HN 0.564 nan 8.270 nan 0.000 0.511 34 I N -1.189 119.232 120.570 -0.248 0.000 3.136 34 I HA 0.004 4.174 4.170 -0.000 0.000 0.262 34 I C 0.366 176.483 176.117 -0.000 0.000 1.132 34 I CA 0.061 61.340 61.300 -0.034 0.000 1.450 34 I CB 0.657 38.683 38.000 0.043 0.000 1.315 34 I HN -0.186 nan 8.210 nan 0.000 0.460 35 V N 3.711 123.608 119.914 -0.029 0.000 2.540 35 V HA -0.019 4.101 4.120 -0.000 0.000 0.297 35 V C -0.375 175.718 176.094 -0.001 0.000 1.024 35 V CA 0.441 62.700 62.300 -0.067 0.000 1.105 35 V CB -0.105 31.534 31.823 -0.306 0.000 0.938 35 V HN 0.209 nan 8.190 nan 0.000 0.482 36 D N 3.523 123.927 120.400 0.007 0.000 2.326 36 D HA 0.270 4.910 4.640 -0.000 0.000 0.248 36 D C -0.030 176.290 176.300 0.034 0.000 1.001 36 D CA -0.812 53.212 54.000 0.039 0.000 0.961 36 D CB 1.604 42.429 40.800 0.043 0.000 1.183 36 D HN 0.403 nan 8.370 nan 0.000 0.502 37 K N 0.735 121.164 120.400 0.048 0.000 2.489 37 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 37 K C -0.399 176.221 176.600 0.034 0.000 1.000 37 K CA 0.522 56.840 56.287 0.051 0.000 1.012 37 K CB 0.301 32.830 32.500 0.050 0.000 0.903 37 K HN 0.345 nan 8.250 nan 0.000 0.485 38 D N 0.998 121.418 120.400 0.033 0.000 2.748 38 D HA -0.167 4.473 4.640 -0.000 0.000 0.189 38 D C -0.495 175.813 176.300 0.014 0.000 0.982 38 D CA 1.188 55.203 54.000 0.024 0.000 1.017 38 D CB -0.789 40.025 40.800 0.023 0.000 1.076 38 D HN 0.643 nan 8.370 nan 0.000 0.446 39 D N 1.257 121.659 120.400 0.004 0.000 2.362 39 D HA 0.277 4.916 4.640 -0.000 0.000 0.238 39 D C 0.788 177.082 176.300 -0.010 0.000 1.212 39 D CA 0.564 54.558 54.000 -0.010 0.000 0.902 39 D CB 0.534 41.315 40.800 -0.032 0.000 1.180 39 D HN 0.183 nan 8.370 nan 0.000 0.445 40 E N -0.093 120.102 120.200 -0.008 0.000 2.227 40 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 40 E C -0.634 175.981 176.600 0.024 0.000 0.907 40 E CA -0.761 55.644 56.400 0.009 0.000 0.786 40 E CB 1.820 31.524 29.700 0.007 0.000 1.191 40 E HN 0.196 nan 8.360 nan 0.000 0.411 41 L N 2.928 124.193 121.223 0.070 0.000 2.365 41 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 41 L C -0.618 176.353 176.870 0.169 0.000 1.000 41 L CA -0.766 54.161 54.840 0.146 0.000 0.819 41 L CB 1.354 43.495 42.059 0.138 0.000 1.284 41 L HN 0.393 nan 8.230 nan 0.000 0.418 42 I N 3.627 124.271 120.570 0.124 0.000 2.378 42 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 42 I C -0.681 175.433 176.117 -0.004 0.000 0.992 42 I CA -0.477 60.808 61.300 -0.025 0.000 1.154 42 I CB 1.169 39.133 38.000 -0.059 0.000 1.315 42 I HN 0.427 nan 8.210 nan 0.000 0.448 43 F N 3.343 123.112 119.950 -0.303 0.000 2.685 43 F HA 0.672 5.199 4.527 -0.000 0.000 0.315 43 F C -1.286 174.320 175.800 -0.323 0.000 1.126 43 F CA -1.376 56.337 58.000 -0.479 0.000 0.950 43 F CB 1.142 39.286 39.000 -1.426 0.000 1.360 43 F HN 0.119 nan 8.300 nan 0.000 0.469 44 K N 1.694 122.045 120.400 -0.081 0.000 2.185 44 K HA 0.532 4.852 4.320 -0.000 0.000 0.269 44 K C -1.065 175.576 176.600 0.067 0.000 0.987 44 K CA -0.856 55.356 56.287 -0.126 0.000 0.865 44 K CB 1.977 34.330 32.500 -0.245 0.000 1.090 44 K HN 0.653 nan 8.250 nan 0.000 0.450 45 K N 1.960 122.374 120.400 0.023 0.000 2.469 45 K HA 0.184 4.503 4.320 -0.000 0.000 0.254 45 K C -0.592 176.058 176.600 0.083 0.000 0.939 45 K CA -0.775 55.607 56.287 0.157 0.000 0.812 45 K CB 1.192 33.872 32.500 0.300 0.000 1.301 45 K HN 0.540 nan 8.250 nan 0.000 0.433 46 K N 3.563 124.045 120.400 0.136 0.000 2.969 46 K HA 0.219 4.538 4.320 -0.000 0.000 0.222 46 K C -0.767 175.994 176.600 0.268 0.000 1.172 46 K CA -0.345 56.023 56.287 0.135 0.000 1.192 46 K CB -0.115 32.456 32.500 0.119 0.000 1.111 46 K HN 0.436 nan 8.250 nan 0.000 0.457 62 L N 2.846 124.048 121.223 -0.036 0.000 2.433 62 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 62 L C 0.568 177.377 176.870 -0.102 0.000 1.128 62 L CA -0.458 54.332 54.840 -0.083 0.000 0.875 62 L CB 0.452 42.401 42.059 -0.183 0.000 1.171 62 L HN 0.284 nan 8.230 nan 0.000 0.463 63 V N 1.084 120.936 119.914 -0.103 0.000 2.630 63 V HA 0.425 4.544 4.120 -0.000 0.000 0.305 63 V C 0.117 176.094 176.094 -0.195 0.000 1.046 63 V CA -1.239 60.982 62.300 -0.130 0.000 0.934 63 V CB 1.546 33.298 31.823 -0.118 0.000 1.003 63 V HN 0.573 nan 8.190 nan 0.000 0.451 64 K N 3.576 123.855 120.400 -0.202 0.000 2.383 64 K HA 0.484 4.804 4.320 -0.000 0.000 0.286 64 K C -0.841 175.548 176.600 -0.352 0.000 1.051 64 K CA 0.033 56.158 56.287 -0.271 0.000 0.974 64 K CB 0.513 32.896 32.500 -0.195 0.000 0.968 64 K HN 0.603 nan 8.250 nan 0.000 0.475 65 L N 2.390 123.246 121.223 -0.612 0.000 2.279 65 L HA 0.573 4.913 4.340 -0.000 0.000 0.262 65 L C -0.460 175.959 176.870 -0.752 0.000 1.019 65 L CA -1.035 53.397 54.840 -0.680 0.000 0.823 65 L CB 1.887 43.433 42.059 -0.856 0.000 1.358 65 L HN 0.485 nan 8.230 nan 0.000 0.432 66 K N 2.171 122.305 120.400 -0.442 0.000 2.553 66 K HA 0.625 4.945 4.320 -0.000 0.000 0.250 66 K C -1.664 174.910 176.600 -0.044 0.000 0.953 66 K CA -0.485 55.674 56.287 -0.213 0.000 0.800 66 K CB 2.177 34.592 32.500 -0.141 0.000 1.243 66 K HN 0.643 nan 8.250 nan 0.000 0.435 67 I N -0.377 120.253 120.570 0.101 0.000 2.892 67 I HA 0.531 4.701 4.170 -0.000 0.000 0.306 67 I C -1.168 174.991 176.117 0.070 0.000 1.078 67 I CA -1.048 60.314 61.300 0.104 0.000 1.032 67 I CB 2.088 40.192 38.000 0.172 0.000 1.229 67 I HN 0.498 nan 8.210 nan 0.000 0.435 68 K N 3.880 124.310 120.400 0.051 0.000 2.234 68 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 68 K C -1.011 175.621 176.600 0.053 0.000 1.038 68 K CA -0.538 55.773 56.287 0.041 0.000 0.888 68 K CB 1.502 34.022 32.500 0.034 0.000 1.091 68 K HN 0.641 nan 8.250 nan 0.000 0.467 69 V N 7.175 127.114 119.914 0.043 0.000 2.493 69 V HA -0.035 4.085 4.120 -0.000 0.000 0.292 69 V C 1.414 177.560 176.094 0.086 0.000 1.016 69 V CA 0.491 62.831 62.300 0.066 0.000 1.097 69 V CB 0.473 32.312 31.823 0.026 0.000 0.947 69 V HN 0.830 nan 8.190 nan 0.000 0.479 70 I N 2.871 123.509 120.570 0.114 0.000 3.300 70 I HA 0.120 4.290 4.170 -0.000 0.000 0.279 70 I C 0.962 177.155 176.117 0.127 0.000 1.172 70 I CA 0.709 62.076 61.300 0.113 0.000 1.431 70 I CB 0.746 38.820 38.000 0.124 0.000 1.240 70 I HN 0.796 nan 8.210 nan 0.000 0.453 71 S N 0.565 116.359 115.700 0.156 0.000 2.643 71 S HA 0.514 4.983 4.470 -0.000 0.000 0.270 71 S C -1.216 173.486 174.600 0.169 0.000 1.166 71 S CA -0.840 57.452 58.200 0.153 0.000 0.815 71 S CB 2.691 65.970 63.200 0.131 0.000 1.139 71 S HN 0.216 nan 8.310 nan 0.000 0.472 72 E N 0.357 120.634 120.200 0.128 0.000 2.416 72 E HA 0.545 4.894 4.350 -0.000 0.000 0.273 72 E C -2.007 174.609 176.600 0.027 0.000 0.935 72 E CA -0.629 55.772 56.400 0.000 0.000 0.784 72 E CB 1.971 31.580 29.700 -0.151 0.000 1.301 72 E HN 0.525 nan 8.360 nan 0.000 0.454 73 D N 1.148 121.504 120.400 -0.073 0.000 2.471 73 D HA 0.394 5.034 4.640 -0.000 0.000 0.245 73 D C -1.815 174.484 176.300 -0.002 0.000 1.116 73 D CA -0.451 53.567 54.000 0.031 0.000 0.853 73 D CB 0.480 41.345 40.800 0.108 0.000 1.123 73 D HN 0.283 nan 8.370 nan 0.000 0.540 74 F N 3.355 123.240 119.950 -0.108 0.000 2.507 74 F HA 0.543 5.070 4.527 -0.000 0.000 0.325 74 F C -0.829 174.903 175.800 -0.113 0.000 1.116 74 F CA -0.832 57.041 58.000 -0.212 0.000 0.930 74 F CB 1.511 40.223 39.000 -0.480 0.000 1.146 74 F HN 0.188 nan 8.300 nan 0.000 0.447 78 D N 2.282 122.614 120.400 -0.112 0.000 2.328 78 D HA 0.050 4.689 4.640 -0.000 0.000 0.226 78 D C -0.664 175.646 176.300 0.017 0.000 1.066 78 D CA 0.562 54.526 54.000 -0.060 0.000 0.861 78 D CB 0.239 40.977 40.800 -0.104 0.000 0.912 78 D HN 0.208 nan 8.370 nan 0.000 0.521 79 E N -0.164 120.054 120.200 0.030 0.000 2.269 79 E HA -0.291 4.058 4.350 -0.000 0.000 0.223 79 E C -0.683 175.994 176.600 0.128 0.000 1.244 79 E CA 0.332 56.796 56.400 0.107 0.000 0.713 79 E CB -1.705 28.078 29.700 0.139 0.000 1.178 79 E HN 0.492 nan 8.360 nan 0.000 0.370 80 Y N 0.260 120.533 120.300 -0.046 0.000 2.326 80 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 80 Y C -0.774 175.145 175.900 0.031 0.000 0.962 80 Y CA -0.962 57.099 58.100 -0.064 0.000 1.167 80 Y CB 1.040 39.433 38.460 -0.112 0.000 1.148 80 Y HN 0.163 nan 8.280 nan 0.000 0.463 81 L N 8.015 128.937 121.223 -0.501 0.000 2.446 81 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 81 L C -1.531 174.840 176.870 -0.831 0.000 0.975 81 L CA -0.598 53.946 54.840 -0.493 0.000 0.848 81 L CB 1.333 43.247 42.059 -0.241 0.000 1.225 81 L HN 0.618 nan 8.230 nan 0.000 0.410 82 K N 4.027 123.885 120.400 -0.903 0.000 2.323 82 K HA 0.402 4.721 4.320 -0.000 0.000 0.259 82 K C -1.810 174.428 176.600 -0.602 0.000 0.947 82 K CA -0.516 55.345 56.287 -0.711 0.000 0.819 82 K CB 1.515 33.687 32.500 -0.547 0.000 1.109 82 K HN 0.368 nan 8.250 nan 0.000 0.429 83 Y N 2.838 122.968 120.300 -0.285 0.000 2.326 83 Y HA 0.284 4.834 4.550 -0.000 0.000 0.337 83 Y C -0.044 175.792 175.900 -0.105 0.000 1.023 83 Y CA -0.293 57.721 58.100 -0.144 0.000 1.143 83 Y CB 1.394 39.776 38.460 -0.129 0.000 1.183 83 Y HN 0.275 nan 8.280 nan 0.000 0.485 84 K N 2.561 123.031 120.400 0.117 0.000 2.244 84 K HA 0.801 5.121 4.320 -0.000 0.000 0.260 84 K C -0.024 176.632 176.600 0.093 0.000 0.951 84 K CA -0.722 55.608 56.287 0.071 0.000 0.826 84 K CB 2.079 34.709 32.500 0.216 0.000 1.108 84 K HN 0.853 nan 8.250 nan 0.000 0.433 85 G N 0.534 109.332 108.800 -0.004 0.000 2.731 85 G HA2 0.529 4.489 3.960 -0.000 0.000 0.309 85 G HA3 0.529 4.489 3.960 -0.000 0.000 0.309 85 G C -1.324 173.588 174.900 0.019 0.000 1.273 85 G CA -0.636 44.496 45.100 0.054 0.000 0.798 85 G HN 0.406 nan 8.290 nan 0.000 0.509 86 V N -1.111 118.836 119.914 0.055 0.000 2.628 86 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 86 V C 0.566 176.682 176.094 0.036 0.000 1.045 86 V CA -0.216 62.117 62.300 0.054 0.000 0.905 86 V CB 0.852 32.721 31.823 0.076 0.000 0.997 86 V HN 1.300 nan 8.190 nan 0.000 0.436 87 T N 1.722 116.291 114.554 0.024 0.000 2.946 87 T HA 0.442 4.791 4.350 -0.000 0.000 0.311 87 T C 0.173 174.876 174.700 0.005 0.000 1.063 87 T CA 0.176 62.279 62.100 0.005 0.000 1.139 87 T CB 0.754 69.616 68.868 -0.010 0.000 0.994 87 T HN 1.737 nan 8.240 nan 0.000 0.547 88 V N -0.435 119.474 119.914 -0.008 0.000 3.019 88 V HA 0.689 4.808 4.120 -0.000 0.000 0.317 88 V C 0.324 176.406 176.094 -0.020 0.000 1.094 88 V CA -1.229 61.066 62.300 -0.007 0.000 1.000 88 V CB 1.469 33.288 31.823 -0.005 0.000 1.060 88 V HN 0.980 nan 8.190 nan 0.000 0.443 89 T N 2.340 116.884 114.554 -0.017 0.000 2.901 89 T HA 0.242 4.592 4.350 -0.000 0.000 0.301 89 T C -0.428 174.255 174.700 -0.029 0.000 1.012 89 T CA 0.680 62.767 62.100 -0.023 0.000 1.135 89 T CB 0.186 69.044 68.868 -0.016 0.000 0.936 89 T HN 0.940 nan 8.240 nan 0.000 0.539 90 D N 2.251 122.629 120.400 -0.036 0.000 2.408 90 D HA 0.171 4.811 4.640 -0.000 0.000 0.261 90 D C 0.837 177.116 176.300 -0.035 0.000 1.190 90 D CA -0.509 53.468 54.000 -0.039 0.000 0.910 90 D CB 0.723 41.490 40.800 -0.054 0.000 1.097 90 D HN 0.337 nan 8.370 nan 0.000 0.522 91 E N 0.873 121.056 120.200 -0.028 0.000 2.401 91 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 91 E C 1.360 177.944 176.600 -0.026 0.000 1.023 91 E CA 0.237 56.622 56.400 -0.025 0.000 0.859 91 E CB 0.288 29.976 29.700 -0.019 0.000 0.780 91 E HN 0.303 nan 8.360 nan 0.000 0.523 92 S N -0.729 114.954 115.700 -0.029 0.000 2.382 92 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 92 S C 1.564 176.144 174.600 -0.033 0.000 1.027 92 S CA 1.278 59.460 58.200 -0.030 0.000 0.991 92 S CB -0.163 63.017 63.200 -0.034 0.000 0.823 92 S HN 0.540 nan 8.310 nan 0.000 0.469 93 G N -0.150 108.626 108.800 -0.039 0.000 2.162 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 93 G C 0.818 175.687 174.900 -0.051 0.000 0.976 93 G CA 0.583 45.657 45.100 -0.043 0.000 0.655 93 G HN 0.839 nan 8.290 nan 0.000 0.533 94 A N -0.679 122.108 122.820 -0.054 0.000 2.119 94 A HA 0.594 4.914 4.320 -0.000 0.000 0.216 94 A C 1.552 179.087 177.584 -0.083 0.000 1.152 94 A CA 2.157 54.158 52.037 -0.061 0.000 0.708 94 A CB -0.127 18.841 19.000 -0.054 0.000 0.805 94 A HN 2.151 nan 8.150 nan 0.000 0.460 95 S N -2.870 112.774 115.700 -0.093 0.000 2.672 95 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 95 S C -0.137 174.391 174.600 -0.121 0.000 1.171 95 S CA -0.099 58.023 58.200 -0.129 0.000 0.817 95 S CB -0.038 63.065 63.200 -0.161 0.000 1.150 95 S HN 0.429 nan 8.310 nan 0.000 0.478 96 N N -0.470 118.139 118.700 -0.151 0.000 2.710 96 N HA -0.137 4.602 4.740 -0.000 0.000 0.249 96 N C -0.554 174.902 175.510 -0.090 0.000 1.059 96 N CA 0.475 53.451 53.050 -0.124 0.000 0.720 96 N CB -1.167 37.258 38.487 -0.104 0.000 0.983 96 N HN 0.544 nan 8.380 nan 0.000 0.544 97 V N 1.357 121.217 119.914 -0.089 0.000 2.529 97 V HA -0.024 4.096 4.120 -0.000 0.000 0.292 97 V C 1.077 177.133 176.094 -0.063 0.000 1.028 97 V CA 0.355 62.614 62.300 -0.069 0.000 1.074 97 V CB 1.118 32.902 31.823 -0.065 0.000 0.958 97 V HN 0.441 nan 8.190 nan 0.000 0.481 98 D N 1.508 121.878 120.400 -0.051 0.000 2.955 98 D HA -0.220 4.419 4.640 -0.000 0.000 0.226 98 D C -0.162 176.109 176.300 -0.048 0.000 1.178 98 D CA 1.417 55.390 54.000 -0.045 0.000 0.808 98 D CB -0.716 40.057 40.800 -0.044 0.000 1.099 98 D HN 0.658 nan 8.370 nan 0.000 0.421 99 I N -2.313 118.225 120.570 -0.053 0.000 2.404 99 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 99 I C -2.568 173.527 176.117 -0.036 0.000 0.992 99 I CA -2.163 59.108 61.300 -0.049 0.000 1.149 99 I CB 1.702 39.663 38.000 -0.065 0.000 1.315 99 I HN -0.364 nan 8.210 nan 0.000 0.446 100 P HA 0.145 nan 4.420 nan 0.000 0.271 100 P C -0.324 176.971 177.300 -0.007 0.000 1.216 100 P CA -0.259 62.833 63.100 -0.013 0.000 0.771 100 P CB 0.944 32.642 31.700 -0.005 0.000 0.864 101 V N 3.103 123.013 119.914 -0.006 0.000 2.901 101 V HA 0.244 4.364 4.120 -0.000 0.000 0.307 101 V C 1.446 177.548 176.094 0.014 0.000 1.084 101 V CA 1.969 64.269 62.300 0.001 0.000 1.184 101 V CB -0.135 31.688 31.823 0.000 0.000 0.941 101 V HN 1.001 nan 8.190 nan 0.000 0.493 102 G N 3.750 112.564 108.800 0.023 0.000 2.175 102 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 102 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 102 G C 0.388 175.325 174.900 0.061 0.000 0.982 102 G CA 0.482 45.606 45.100 0.040 0.000 0.641 102 G HN 1.021 nan 8.290 nan 0.000 0.527 103 K N 0.214 120.647 120.400 0.055 0.000 2.298 103 K HA 0.457 4.776 4.320 -0.000 0.000 0.280 103 K C 0.233 176.901 176.600 0.113 0.000 1.032 103 K CA -0.866 55.469 56.287 0.081 0.000 0.958 103 K CB 0.333 32.863 32.500 0.050 0.000 0.978 103 K HN 0.239 nan 8.250 nan 0.000 0.472 104 Y N 4.772 125.107 120.300 0.058 0.000 2.425 104 Y HA 0.325 4.875 4.550 -0.001 0.000 0.331 104 Y C -1.186 174.773 175.900 0.099 0.000 1.157 104 Y CA -0.165 57.979 58.100 0.075 0.000 1.372 104 Y CB 0.539 39.039 38.460 0.067 0.000 1.253 104 Y HN 0.515 nan 8.280 nan 0.000 0.536 105 L N 5.627 126.365 121.223 -0.808 0.000 2.549 105 L HA 0.456 4.796 4.340 -0.000 0.000 0.259 105 L C -1.226 175.340 176.870 -0.506 0.000 0.934 105 L CA -0.316 54.249 54.840 -0.458 0.000 0.865 105 L CB 2.098 44.125 42.059 -0.053 0.000 1.352 105 L HN 0.765 nan 8.230 nan 0.000 0.410 106 S N 2.632 118.167 115.700 -0.275 0.000 2.607 106 S HA 0.841 5.311 4.470 -0.000 0.000 0.303 106 S C -1.125 173.419 174.600 -0.094 0.000 1.086 106 S CA -0.537 57.570 58.200 -0.155 0.000 0.995 106 S CB 1.962 65.121 63.200 -0.068 0.000 1.084 106 S HN 0.525 nan 8.310 nan 0.000 0.507 107 F N 1.704 121.385 119.950 -0.447 0.000 2.553 107 F HA 0.549 5.076 4.527 -0.000 0.000 0.335 107 F C -0.765 174.774 175.800 -0.435 0.000 1.148 107 F CA -0.618 56.947 58.000 -0.725 0.000 0.963 107 F CB 1.443 39.490 39.000 -1.588 0.000 1.217 107 F HN 0.657 nan 8.300 nan 0.000 0.441 108 T N 7.496 121.716 114.554 -0.557 0.000 2.744 108 T HA 0.449 4.798 4.350 -0.000 0.000 0.291 108 T C -0.066 174.126 174.700 -0.847 0.000 0.957 108 T CA -0.375 61.348 62.100 -0.628 0.000 1.002 108 T CB 0.624 69.332 68.868 -0.266 0.000 0.919 108 T HN 0.372 nan 8.240 nan 0.000 0.468 109 L N 4.526 125.170 121.223 -0.964 0.000 2.483 109 L HA 0.276 4.615 4.340 -0.000 0.000 0.276 109 L C 0.664 177.314 176.870 -0.366 0.000 1.213 109 L CA 0.532 54.923 54.840 -0.749 0.000 0.843 109 L CB 0.157 41.931 42.059 -0.476 0.000 1.107 109 L HN 0.788 nan 8.230 nan 0.000 0.487 110 D N -0.700 119.608 120.400 -0.152 0.000 2.592 110 D HA 0.272 4.911 4.640 -0.000 0.000 0.263 110 D C -0.500 175.785 176.300 -0.024 0.000 1.132 110 D CA -0.486 53.411 54.000 -0.170 0.000 0.996 110 D CB 0.502 41.316 40.800 0.022 0.000 1.442 110 D HN 0.416 nan 8.370 nan 0.000 0.486 111 Y N -0.492 119.863 120.300 0.091 0.000 2.571 111 Y HA 0.265 4.815 4.550 -0.001 0.000 0.275 111 Y C 0.956 176.873 175.900 0.029 0.000 1.179 111 Y CA -0.555 57.589 58.100 0.073 0.000 1.242 111 Y CB 0.667 39.156 38.460 0.048 0.000 1.126 111 Y HN 0.155 nan 8.280 nan 0.000 0.524 112 V N -2.090 117.892 119.914 0.113 0.000 2.806 112 V HA 0.016 4.136 4.120 -0.000 0.000 0.239 112 V C -0.408 175.519 176.094 -0.279 0.000 1.113 112 V CA 0.463 62.685 62.300 -0.131 0.000 1.137 112 V CB 0.080 31.738 31.823 -0.275 0.000 0.865 112 V HN 0.053 nan 8.190 nan 0.000 0.482 113 Y N 0.848 121.261 120.300 0.188 0.000 2.364 113 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 113 Y C -2.429 173.624 175.900 0.254 0.000 0.975 113 Y CA -2.983 55.229 58.100 0.186 0.000 1.089 113 Y CB 1.037 39.604 38.460 0.177 0.000 1.192 113 Y HN 0.096 nan 8.280 nan 0.000 0.454 114 P HA 0.111 nan 4.420 nan 0.000 0.270 114 P C -0.956 176.540 177.300 0.326 0.000 1.223 114 P CA 0.003 63.246 63.100 0.239 0.000 0.785 114 P CB 0.493 32.254 31.700 0.102 0.000 0.923 115 F N -2.313 117.722 119.950 0.142 0.000 2.706 115 F HA 0.815 5.342 4.527 -0.001 0.000 0.328 115 F C -0.958 174.864 175.800 0.038 0.000 1.123 115 F CA -0.911 57.136 58.000 0.078 0.000 0.978 115 F CB 0.857 39.915 39.000 0.096 0.000 1.404 115 F HN 0.031 nan 8.300 nan 0.000 0.497 116 T N 2.135 116.757 114.554 0.113 0.000 2.848 116 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 116 T C -0.662 174.074 174.700 0.058 0.000 0.995 116 T CA -0.384 61.691 62.100 -0.041 0.000 0.970 116 T CB 1.327 70.178 68.868 -0.028 0.000 0.976 116 T HN 0.519 nan 8.240 nan 0.000 0.441 117 I N 3.430 123.961 120.570 -0.064 0.000 2.412 117 I HA 0.492 4.661 4.170 -0.000 0.000 0.296 117 I C -0.392 175.673 176.117 -0.087 0.000 0.987 117 I CA -0.835 60.446 61.300 -0.032 0.000 1.180 117 I CB 1.503 39.456 38.000 -0.078 0.000 1.340 117 I HN 0.459 nan 8.210 nan 0.000 0.455 118 I N 6.861 127.398 120.570 -0.055 0.000 2.390 118 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 118 I C -0.553 175.534 176.117 -0.050 0.000 1.016 118 I CA -0.544 60.720 61.300 -0.060 0.000 1.151 118 I CB 0.735 38.714 38.000 -0.034 0.000 1.293 118 I HN 0.534 nan 8.210 nan 0.000 0.458 119 K N 5.416 125.778 120.400 -0.064 0.000 2.328 119 K HA 0.488 4.808 4.320 -0.000 0.000 0.246 119 K C -0.127 176.484 176.600 0.018 0.000 0.955 119 K CA -0.982 55.293 56.287 -0.018 0.000 0.817 119 K CB 2.152 34.649 32.500 -0.005 0.000 1.208 119 K HN 0.286 nan 8.250 nan 0.000 0.432 120 Q N 0.500 120.323 119.800 0.039 0.000 2.391 120 Q HA 0.098 4.438 4.340 -0.000 0.000 0.211 120 Q C -0.017 176.029 176.000 0.077 0.000 0.908 120 Q CA 0.769 56.603 55.803 0.051 0.000 0.920 120 Q CB 0.346 29.105 28.738 0.036 0.000 1.056 120 Q HN 0.526 nan 8.270 nan 0.000 0.523 121 N N 0.026 118.783 118.700 0.095 0.000 2.541 121 N HA 0.141 4.880 4.740 -0.000 0.000 0.297 121 N C -1.139 174.471 175.510 0.166 0.000 1.503 121 N CA -0.136 52.975 53.050 0.102 0.000 0.919 121 N CB 0.319 38.845 38.487 0.065 0.000 1.305 121 N HN 0.107 nan 8.380 nan 0.000 0.501 122 F N 2.603 122.560 119.950 0.011 0.000 2.504 122 F HA 0.055 4.582 4.527 -0.001 0.000 0.369 122 F C 0.689 176.502 175.800 0.022 0.000 1.082 122 F CA -0.590 57.416 58.000 0.011 0.000 1.216 122 F CB 0.457 39.456 39.000 -0.002 0.000 1.108 122 F HN 0.213 nan 8.300 nan 0.000 0.554 123 N N 3.345 121.852 118.700 -0.323 0.000 2.531 123 N HA 0.288 5.028 4.740 -0.000 0.000 0.290 123 N C -0.052 175.222 175.510 -0.394 0.000 1.257 123 N CA -0.871 52.032 53.050 -0.245 0.000 0.863 123 N CB 1.128 39.574 38.487 -0.069 0.000 1.320 123 N HN 0.372 nan 8.380 nan 0.000 0.538 124 K N -0.743 119.545 120.400 -0.186 0.000 2.148 124 K HA 0.180 4.500 4.320 -0.000 0.000 0.204 124 K C 0.179 176.705 176.600 -0.125 0.000 1.050 124 K CA 0.550 56.739 56.287 -0.162 0.000 0.942 124 K CB -0.420 32.045 32.500 -0.058 0.000 0.724 124 K HN 0.492 nan 8.250 nan 0.000 0.446 128 K N 1.141 121.400 120.400 -0.235 0.000 1.991 128 K HA -0.085 4.234 4.320 -0.000 0.000 0.212 128 K C 1.970 178.431 176.600 -0.232 0.000 1.049 128 K CA 1.839 57.992 56.287 -0.223 0.000 0.932 128 K CB -0.149 32.178 32.500 -0.288 0.000 0.717 128 K HN 0.240 nan 8.250 nan 0.000 0.441 129 L N 0.639 121.649 121.223 -0.355 0.000 1.990 129 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 129 L C 2.538 179.328 176.870 -0.133 0.000 1.072 129 L CA 0.943 55.616 54.840 -0.278 0.000 0.755 129 L CB -0.638 41.219 42.059 -0.337 0.000 0.889 129 L HN 0.306 nan 8.230 nan 0.000 0.432 130 L N 0.156 121.329 121.223 -0.083 0.000 2.046 130 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 130 L C 2.274 179.135 176.870 -0.015 0.000 1.077 130 L CA 1.809 56.644 54.840 -0.009 0.000 0.747 130 L CB -0.882 41.230 42.059 0.089 0.000 0.896 130 L HN 0.250 nan 8.230 nan 0.000 0.432 131 N N 0.137 118.821 118.700 -0.026 0.000 2.080 131 N HA -0.180 4.560 4.740 -0.000 0.000 0.189 131 N C 1.718 177.211 175.510 -0.027 0.000 1.036 131 N CA 1.677 54.712 53.050 -0.024 0.000 0.846 131 N CB -0.277 38.193 38.487 -0.029 0.000 1.015 131 N HN 0.506 nan 8.380 nan 0.000 0.423 132 E N 0.716 120.888 120.200 -0.046 0.000 2.171 132 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 132 E C 1.637 178.235 176.600 -0.005 0.000 0.997 132 E CA 1.155 57.538 56.400 -0.029 0.000 0.810 132 E CB -0.093 29.579 29.700 -0.046 0.000 0.738 132 E HN 0.373 nan 8.360 nan 0.000 0.467 133 A N 0.116 122.930 122.820 -0.010 0.000 2.119 133 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 133 A C 2.106 179.694 177.584 0.007 0.000 1.152 133 A CA 0.574 52.614 52.037 0.006 0.000 0.708 133 A CB -0.228 18.776 19.000 0.007 0.000 0.805 133 A HN 0.339 nan 8.150 nan 0.000 0.460 134 C N -0.581 118.720 119.300 0.002 0.000 2.533 134 C HA 0.082 4.541 4.460 -0.000 0.000 0.272 134 C C 1.295 176.291 174.990 0.011 0.000 1.371 134 C CA -0.304 58.716 59.018 0.003 0.000 1.758 134 C CB -1.924 25.815 27.740 -0.002 0.000 1.972 134 C HN 0.731 nan 8.230 nan 0.000 0.522 135 N N 1.581 120.295 118.700 0.022 0.000 2.416 135 N HA 0.108 4.848 4.740 -0.000 0.000 0.271 135 N C 0.765 176.307 175.510 0.054 0.000 1.245 135 N CA -0.169 52.909 53.050 0.047 0.000 0.940 135 N CB 0.297 38.825 38.487 0.068 0.000 1.175 135 N HN 0.406 nan 8.380 nan 0.000 0.483 136 I N 2.671 123.262 120.570 0.034 0.000 2.676 136 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 136 I C 1.919 178.026 176.117 -0.017 0.000 1.194 136 I CA 0.780 62.083 61.300 0.005 0.000 1.473 136 I CB -0.224 37.772 38.000 -0.007 0.000 1.096 136 I HN 0.702 nan 8.210 nan 0.000 0.443 137 E N -0.318 119.873 120.200 -0.014 0.000 2.489 137 E HA -0.029 4.320 4.350 -0.000 0.000 0.204 137 E C 1.110 177.541 176.600 -0.282 0.000 1.006 137 E CA 0.208 56.525 56.400 -0.138 0.000 0.936 137 E CB 0.080 29.684 29.700 -0.161 0.000 1.002 137 E HN 0.519 nan 8.360 nan 0.000 0.488 138 Y N 0.743 121.017 120.300 -0.043 0.000 2.500 138 Y HA 0.288 4.838 4.550 -0.000 0.000 0.246 138 Y C 1.946 177.823 175.900 -0.039 0.000 1.146 138 Y CA -0.518 57.553 58.100 -0.048 0.000 1.230 138 Y CB 0.813 39.246 38.460 -0.045 0.000 1.214 138 Y HN -0.120 nan 8.280 nan 0.000 0.526 139 K N 0.745 121.194 120.400 0.081 0.000 2.097 139 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 139 K C 1.722 178.345 176.600 0.038 0.000 1.052 139 K CA 2.208 58.524 56.287 0.049 0.000 0.932 139 K CB -0.203 32.308 32.500 0.018 0.000 0.716 139 K HN 0.372 nan 8.250 nan 0.000 0.455 140 S N -0.486 115.216 115.700 0.004 0.000 2.557 140 S HA 0.064 4.533 4.470 -0.000 0.000 0.223 140 S C -0.199 174.383 174.600 -0.030 0.000 0.969 140 S CA 0.138 58.332 58.200 -0.011 0.000 0.927 140 S CB 0.249 63.432 63.200 -0.028 0.000 0.806 140 S HN 0.301 nan 8.310 nan 0.000 0.489 141 D N 0.535 120.935 120.400 -0.000 0.000 2.945 141 D HA -0.114 4.525 4.640 -0.000 0.000 0.225 141 D C -0.781 175.476 176.300 -0.071 0.000 1.158 141 D CA 1.295 55.304 54.000 0.015 0.000 0.805 141 D CB -1.847 38.957 40.800 0.006 0.000 1.098 141 D HN 0.474 nan 8.370 nan 0.000 0.426 142 T N 0.086 114.566 114.554 -0.125 0.000 2.809 142 T HA 0.646 4.995 4.350 -0.000 0.000 0.284 142 T C 0.048 174.631 174.700 -0.196 0.000 0.992 142 T CA -0.104 61.906 62.100 -0.151 0.000 0.957 142 T CB 2.082 70.878 68.868 -0.120 0.000 0.942 142 T HN 0.285 nan 8.240 nan 0.000 0.439 143 A N 2.458 125.154 122.820 -0.207 0.000 2.313 143 A HA 1.037 5.357 4.320 -0.000 0.000 0.323 143 A C -0.551 176.951 177.584 -0.136 0.000 1.133 143 A CA -0.814 51.101 52.037 -0.203 0.000 0.847 143 A CB 1.198 20.042 19.000 -0.260 0.000 1.308 143 A HN 1.120 nan 8.150 nan 0.000 0.475 144 A N -0.461 122.299 122.820 -0.099 0.000 2.574 144 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 144 A C -1.475 176.092 177.584 -0.027 0.000 1.062 144 A CA -0.374 51.632 52.037 -0.052 0.000 0.686 144 A CB 1.341 20.317 19.000 -0.041 0.000 1.285 144 A HN 1.353 nan 8.150 nan 0.000 0.403 145 V N 2.004 121.917 119.914 -0.002 0.000 2.378 145 V HA 0.501 4.621 4.120 -0.000 0.000 0.288 145 V C -0.300 175.797 176.094 0.004 0.000 1.016 145 V CA -0.611 61.694 62.300 0.008 0.000 0.840 145 V CB 1.291 33.127 31.823 0.023 0.000 0.994 145 V HN 0.774 nan 8.190 nan 0.000 0.431 146 V N 5.399 125.324 119.914 0.018 0.000 2.370 146 V HA 0.548 4.668 4.120 -0.000 0.000 0.279 146 V C -0.171 175.901 176.094 -0.037 0.000 1.029 146 V CA -0.555 61.753 62.300 0.013 0.000 0.870 146 V CB 1.283 33.147 31.823 0.068 0.000 0.984 146 V HN 0.542 nan 8.190 nan 0.000 0.451 147 L N 4.180 125.370 121.223 -0.056 0.000 2.333 147 L HA 0.710 5.049 4.340 -0.000 0.000 0.269 147 L C -0.210 176.529 176.870 -0.219 0.000 1.010 147 L CA -0.301 54.481 54.840 -0.096 0.000 0.818 147 L CB 1.983 44.080 42.059 0.063 0.000 1.306 147 L HN 0.808 nan 8.230 nan 0.000 0.430 148 Q N 0.048 119.617 119.800 -0.384 0.000 2.857 148 Q HA 0.297 4.637 4.340 -0.000 0.000 0.319 148 Q C -1.184 174.309 176.000 -0.845 0.000 0.963 148 Q CA -0.777 54.656 55.803 -0.617 0.000 0.770 148 Q CB 2.851 31.339 28.738 -0.416 0.000 1.492 148 Q HN 0.706 nan 8.270 nan 0.000 0.493 149 E N -0.567 119.085 120.200 -0.914 0.000 2.316 149 E HA 0.404 4.754 4.350 -0.000 0.000 0.275 149 E C 0.394 176.636 176.600 -0.596 0.000 1.029 149 E CA 0.283 56.313 56.400 -0.616 0.000 0.871 149 E CB 0.543 30.132 29.700 -0.185 0.000 1.022 149 E HN 0.822 nan 8.360 nan 0.000 0.418 150 G N 3.059 111.319 108.800 -0.900 0.000 2.168 150 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.263 150 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.263 150 G C -0.007 174.497 174.900 -0.659 0.000 0.977 150 G CA 0.492 44.793 45.100 -1.332 0.000 0.659 150 G HN 0.726 nan 8.290 nan 0.000 0.533 151 I N -0.694 119.658 120.570 -0.364 0.000 2.667 151 I HA 0.635 4.805 4.170 -0.000 0.000 0.288 151 I C -0.874 175.098 176.117 -0.242 0.000 1.267 151 I CA -0.303 60.859 61.300 -0.230 0.000 1.055 151 I CB 1.520 39.285 38.000 -0.392 0.000 1.294 151 I HN 0.702 nan 8.210 nan 0.000 0.429 152 A N 5.236 127.899 122.820 -0.262 0.000 2.398 152 A HA 0.752 5.072 4.320 -0.000 0.000 0.301 152 A C -1.834 175.472 177.584 -0.463 0.000 1.041 152 A CA -0.434 51.388 52.037 -0.359 0.000 0.711 152 A CB 0.952 19.800 19.000 -0.254 0.000 1.240 152 A HN 0.839 nan 8.150 nan 0.000 0.420 153 H N 0.784 119.802 119.070 -0.087 0.000 2.551 153 H HA 0.475 5.031 4.556 -0.001 0.000 0.321 153 H C -0.377 174.916 175.328 -0.058 0.000 1.028 153 H CA -0.672 55.337 56.048 -0.064 0.000 1.215 153 H CB 1.521 31.247 29.762 -0.060 0.000 1.414 153 H HN 0.384 nan 8.280 nan 0.000 0.480 154 V N 3.683 123.622 119.914 0.041 0.000 2.530 154 V HA 0.153 4.273 4.120 -0.000 0.000 0.282 154 V C 0.199 176.291 176.094 -0.003 0.000 1.048 154 V CA -0.110 62.194 62.300 0.006 0.000 0.997 154 V CB 0.391 32.208 31.823 -0.011 0.000 0.987 154 V HN 0.898 nan 8.190 nan 0.000 0.477 155 C N 5.158 124.436 119.300 -0.036 0.000 2.994 155 C HA 0.684 5.144 4.460 -0.000 0.000 0.304 155 C C -0.329 174.588 174.990 -0.122 0.000 1.273 155 C CA -0.953 58.027 59.018 -0.064 0.000 1.537 155 C CB 1.719 29.430 27.740 -0.049 0.000 2.001 155 C HN 0.755 nan 8.230 nan 0.000 0.471 156 L N 1.821 122.954 121.223 -0.151 0.000 2.334 156 L HA 0.746 5.086 4.340 -0.000 0.000 0.276 156 L C -0.726 176.044 176.870 -0.167 0.000 1.014 156 L CA -0.525 54.182 54.840 -0.221 0.000 0.815 156 L CB 1.635 43.495 42.059 -0.332 0.000 1.268 156 L HN 0.413 nan 8.230 nan 0.000 0.428 157 V N 0.626 120.443 119.914 -0.162 0.000 2.398 157 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 157 V C 0.490 176.519 176.094 -0.108 0.000 1.026 157 V CA -0.619 61.613 62.300 -0.113 0.000 0.868 157 V CB 1.246 33.016 31.823 -0.089 0.000 0.982 157 V HN 0.920 nan 8.190 nan 0.000 0.443 158 T N 0.758 115.261 114.554 -0.085 0.000 2.902 158 T HA 0.271 4.620 4.350 -0.000 0.000 0.287 158 T C 1.156 175.825 174.700 -0.051 0.000 1.048 158 T CA 0.208 62.267 62.100 -0.069 0.000 0.941 158 T CB 1.290 70.120 68.868 -0.062 0.000 1.432 158 T HN 0.773 nan 8.240 nan 0.000 0.586 159 S N -1.041 114.634 115.700 -0.042 0.000 2.556 159 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 159 S C 1.446 176.028 174.600 -0.030 0.000 0.970 159 S CA 0.371 58.553 58.200 -0.031 0.000 0.912 159 S CB -0.513 62.672 63.200 -0.025 0.000 0.790 159 S HN 0.797 nan 8.310 nan 0.000 0.504 160 S N 0.685 116.363 115.700 -0.036 0.000 2.727 160 S HA 0.317 4.787 4.470 -0.000 0.000 0.249 160 S C 0.770 175.352 174.600 -0.030 0.000 1.079 160 S CA 0.195 58.376 58.200 -0.031 0.000 0.912 160 S CB -0.012 63.166 63.200 -0.036 0.000 0.861 160 S HN 0.619 nan 8.310 nan 0.000 0.484 161 S N 1.426 117.104 115.700 -0.038 0.000 2.806 161 S HA 0.810 5.280 4.470 -0.000 0.000 0.315 161 S C -0.445 174.127 174.600 -0.048 0.000 1.127 161 S CA -0.112 58.064 58.200 -0.040 0.000 0.918 161 S CB 1.472 64.647 63.200 -0.042 0.000 1.240 161 S HN 0.595 nan 8.310 nan 0.000 0.552 162 T N -1.218 113.306 114.554 -0.051 0.000 2.909 162 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 162 T C -1.290 173.371 174.700 -0.065 0.000 1.073 162 T CA -0.900 61.162 62.100 -0.062 0.000 0.999 162 T CB 0.817 69.650 68.868 -0.058 0.000 1.098 162 T HN 0.623 nan 8.240 nan 0.000 0.477 163 I N 4.171 124.695 120.570 -0.076 0.000 2.371 163 I HA 0.300 4.470 4.170 -0.000 0.000 0.282 163 I C -0.215 175.865 176.117 -0.062 0.000 1.031 163 I CA -1.065 60.193 61.300 -0.070 0.000 1.180 163 I CB 1.414 39.362 38.000 -0.085 0.000 1.336 163 I HN 0.536 nan 8.210 nan 0.000 0.467 164 L N 8.131 129.324 121.223 -0.049 0.000 2.700 164 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 164 L C 0.988 177.847 176.870 -0.018 0.000 1.176 164 L CA 0.977 55.801 54.840 -0.028 0.000 0.961 164 L CB -0.185 41.860 42.059 -0.024 0.000 1.249 164 L HN 0.498 nan 8.230 nan 0.000 0.487 165 K N 3.636 124.026 120.400 -0.016 0.000 2.358 165 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 165 K C -0.211 176.389 176.600 0.000 0.000 1.030 165 K CA 0.136 56.413 56.287 -0.017 0.000 1.097 165 K CB 0.510 32.986 32.500 -0.039 0.000 0.862 165 K HN 0.812 nan 8.250 nan 0.000 0.534 166 Q N 0.093 119.902 119.800 0.016 0.000 2.844 166 Q HA 0.091 4.431 4.340 -0.000 0.000 0.230 166 Q C -1.952 174.072 176.000 0.039 0.000 1.005 166 Q CA -0.424 55.392 55.803 0.021 0.000 1.020 166 Q CB 1.175 29.916 28.738 0.005 0.000 1.920 166 Q HN -0.201 nan 8.270 nan 0.000 0.488 167 K N 4.274 124.701 120.400 0.045 0.000 2.221 167 K HA 0.625 4.945 4.320 -0.000 0.000 0.258 167 K C -1.116 175.487 176.600 0.005 0.000 0.944 167 K CA -0.523 55.793 56.287 0.050 0.000 0.823 167 K CB 1.038 33.602 32.500 0.106 0.000 1.113 167 K HN 0.648 nan 8.250 nan 0.000 0.431 168 I N 3.764 124.313 120.570 -0.035 0.000 2.498 168 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 168 I C -0.011 176.188 176.117 0.137 0.000 1.032 168 I CA -0.661 60.651 61.300 0.020 0.000 1.073 168 I CB 2.093 40.053 38.000 -0.066 0.000 1.251 168 I HN 0.676 nan 8.210 nan 0.000 0.426 169 E N 5.515 125.823 120.200 0.180 0.000 2.446 169 E HA 0.683 5.033 4.350 -0.000 0.000 0.269 169 E C -1.707 174.996 176.600 0.172 0.000 0.977 169 E CA -0.783 55.697 56.400 0.134 0.000 0.854 169 E CB 2.831 32.510 29.700 -0.035 0.000 1.545 169 E HN 0.537 nan 8.360 nan 0.000 0.448 181 V N 1.977 121.871 119.914 -0.034 0.000 2.453 181 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 181 V C 2.351 178.381 176.094 -0.106 0.000 1.048 181 V CA 1.050 63.317 62.300 -0.054 0.000 1.049 181 V CB -0.143 31.601 31.823 -0.132 0.000 0.672 181 V HN 0.201 nan 8.190 nan 0.000 0.457 182 L N -0.127 120.989 121.223 -0.179 0.000 2.291 182 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 182 L C 1.180 177.997 176.870 -0.088 0.000 1.120 182 L CA 1.136 55.856 54.840 -0.201 0.000 0.799 182 L CB -1.107 40.770 42.059 -0.304 0.000 0.925 182 L HN 0.393 nan 8.230 nan 0.000 0.446 183 K N -0.037 120.338 120.400 -0.042 0.000 2.355 183 K HA 0.007 4.326 4.320 -0.000 0.000 0.270 183 K C -0.249 176.394 176.600 0.072 0.000 1.003 183 K CA -0.357 55.944 56.287 0.024 0.000 0.957 183 K CB 0.499 33.016 32.500 0.027 0.000 0.939 183 K HN -0.195 nan 8.250 nan 0.000 0.482 184 F N 2.241 122.180 119.950 -0.019 0.000 2.484 184 F HA 0.035 4.562 4.527 -0.001 0.000 0.360 184 F C 0.238 176.041 175.800 0.005 0.000 1.101 184 F CA 0.380 58.379 58.000 -0.002 0.000 1.251 184 F CB 0.685 39.680 39.000 -0.009 0.000 1.132 184 F HN 0.477 nan 8.300 nan 0.000 0.570 185 D N 3.910 124.008 120.400 -0.503 0.000 2.661 185 D HA 0.172 4.812 4.640 -0.000 0.000 0.228 185 D C 0.279 176.277 176.300 -0.503 0.000 1.183 185 D CA -0.356 53.483 54.000 -0.268 0.000 0.844 185 D CB 1.753 42.445 40.800 -0.181 0.000 1.555 185 D HN 0.519 nan 8.370 nan 0.000 0.453 186 E N 1.431 121.537 120.200 -0.157 0.000 2.152 186 E HA -0.071 4.278 4.350 -0.000 0.000 0.192 186 E C 1.165 177.658 176.600 -0.179 0.000 0.983 186 E CA 0.947 57.287 56.400 -0.100 0.000 0.818 186 E CB 0.248 29.966 29.700 0.030 0.000 0.758 186 E HN 0.346 nan 8.360 nan 0.000 0.467 187 K N 0.086 120.349 120.400 -0.227 0.000 1.984 187 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 187 K C 2.272 178.529 176.600 -0.570 0.000 1.046 187 K CA 1.966 58.042 56.287 -0.351 0.000 0.934 187 K CB -0.752 31.534 32.500 -0.356 0.000 0.717 187 K HN 0.220 nan 8.250 nan 0.000 0.438 188 T N -1.105 113.083 114.554 -0.611 0.000 2.962 188 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 188 T C 1.831 176.448 174.700 -0.138 0.000 1.088 188 T CA 1.249 63.049 62.100 -0.501 0.000 1.127 188 T CB -0.102 68.625 68.868 -0.234 0.000 0.883 188 T HN 0.086 nan 8.240 nan 0.000 0.493 189 E N 1.377 121.447 120.200 -0.217 0.000 2.152 189 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 189 E C 2.190 178.798 176.600 0.014 0.000 0.983 189 E CA 0.948 57.302 56.400 -0.078 0.000 0.818 189 E CB -0.223 29.323 29.700 -0.258 0.000 0.758 189 E HN 0.556 nan 8.360 nan 0.000 0.467 190 K N -0.985 119.379 120.400 -0.060 0.000 2.228 190 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 190 K C 1.690 178.299 176.600 0.015 0.000 1.051 190 K CA 0.426 56.696 56.287 -0.029 0.000 0.960 190 K CB -0.165 32.310 32.500 -0.042 0.000 0.743 190 K HN 0.093 nan 8.250 nan 0.000 0.458 191 F N 1.319 121.125 119.950 -0.241 0.000 1.991 191 F HA -0.306 4.221 4.527 -0.001 0.000 0.298 191 F C 1.732 177.440 175.800 -0.154 0.000 1.225 191 F CA 1.670 59.509 58.000 -0.269 0.000 1.187 191 F CB -1.150 37.522 39.000 -0.546 0.000 0.954 191 F HN 0.012 nan 8.300 nan 0.000 0.510 192 Y N 0.523 120.824 120.300 0.002 0.000 2.132 192 Y HA -0.334 4.215 4.550 -0.001 0.000 0.280 192 Y C 2.532 178.489 175.900 0.095 0.000 1.193 192 Y CA 2.099 60.194 58.100 -0.009 0.000 1.157 192 Y CB -0.794 37.752 38.460 0.143 0.000 0.966 192 Y HN 0.151 nan 8.280 nan 0.000 0.511 193 K N -0.300 120.186 120.400 0.144 0.000 2.209 193 K HA -0.128 4.191 4.320 -0.000 0.000 0.204 193 K C 2.310 178.883 176.600 -0.045 0.000 1.048 193 K CA 0.862 57.048 56.287 -0.168 0.000 0.940 193 K CB -0.263 32.072 32.500 -0.274 0.000 0.729 193 K HN 0.367 nan 8.250 nan 0.000 0.451 194 A N 1.432 124.230 122.820 -0.036 0.000 1.855 194 A HA -0.061 4.258 4.320 -0.000 0.000 0.213 194 A C 2.057 179.610 177.584 -0.053 0.000 1.195 194 A CA 0.813 52.823 52.037 -0.044 0.000 0.610 194 A CB -0.432 18.543 19.000 -0.042 0.000 0.837 194 A HN 0.121 nan 8.150 nan 0.000 0.444 195 I N -1.446 119.045 120.570 -0.132 0.000 2.248 195 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 195 I C 2.473 178.617 176.117 0.045 0.000 1.107 195 I CA 1.911 63.136 61.300 -0.124 0.000 1.373 195 I CB -0.350 37.488 38.000 -0.270 0.000 1.055 195 I HN 0.592 nan 8.210 nan 0.000 0.418 196 Y N 1.440 121.753 120.300 0.021 0.000 2.314 196 Y HA -0.219 4.331 4.550 -0.001 0.000 0.293 196 Y C 2.694 178.628 175.900 0.056 0.000 1.129 196 Y CA 1.412 59.569 58.100 0.095 0.000 1.201 196 Y CB -0.174 38.418 38.460 0.221 0.000 0.999 196 Y HN 0.221 nan 8.280 nan 0.000 0.541 197 S N 0.479 116.131 115.700 -0.080 0.000 2.425 197 S HA 0.221 4.691 4.470 -0.000 0.000 0.225 197 S C 1.415 175.947 174.600 -0.114 0.000 1.024 197 S CA 0.058 58.158 58.200 -0.168 0.000 0.951 197 S CB -0.945 62.223 63.200 -0.053 0.000 0.796 197 S HN 0.467 nan 8.310 nan 0.000 0.498 201 K N 1.565 121.978 120.400 0.022 0.000 2.098 201 K HA -0.016 4.303 4.320 -0.000 0.000 0.203 201 K C 0.349 176.979 176.600 0.050 0.000 1.051 201 K CA 1.897 58.199 56.287 0.025 0.000 0.957 201 K CB 0.216 32.716 32.500 -0.000 0.000 0.738 201 K HN 0.096 nan 8.250 nan 0.000 0.447 202 D N 0.419 120.849 120.400 0.049 0.000 2.349 202 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 202 D C -0.074 176.257 176.300 0.052 0.000 1.063 202 D CA 0.325 54.349 54.000 0.040 0.000 0.847 202 D CB 0.533 41.340 40.800 0.011 0.000 0.933 202 D HN 0.160 nan 8.370 nan 0.000 0.513 203 L N 0.793 122.063 121.223 0.078 0.000 2.406 203 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 203 L C 0.048 176.977 176.870 0.099 0.000 0.980 203 L CA -0.637 54.209 54.840 0.009 0.000 0.831 203 L CB 2.322 44.216 42.059 -0.275 0.000 1.253 203 L HN -0.266 nan 8.230 nan 0.000 0.406 204 N N 2.227 121.020 118.700 0.154 0.000 2.605 204 N HA 0.129 4.869 4.740 -0.000 0.000 0.258 204 N C 0.639 176.193 175.510 0.073 0.000 1.156 204 N CA -0.299 52.804 53.050 0.089 0.000 1.008 204 N CB 0.294 38.692 38.487 -0.148 0.000 1.354 204 N HN 0.480 nan 8.380 nan 0.000 0.509 205 F N 0.907 120.889 119.950 0.053 0.000 2.373 205 F HA -0.154 4.373 4.527 -0.001 0.000 0.300 205 F C 1.830 177.652 175.800 0.037 0.000 1.080 205 F CA 0.839 58.870 58.000 0.052 0.000 1.417 205 F CB 0.128 39.170 39.000 0.070 0.000 1.070 205 F HN 0.520 nan 8.300 nan 0.000 0.546 206 D N -0.445 120.048 120.400 0.155 0.000 2.355 206 D HA -0.052 4.588 4.640 -0.000 0.000 0.218 206 D C 1.843 178.152 176.300 0.016 0.000 1.004 206 D CA 0.648 54.697 54.000 0.081 0.000 0.880 206 D CB 0.079 40.909 40.800 0.051 0.000 0.911 206 D HN 0.368 nan 8.370 nan 0.000 0.528 207 K N -0.179 120.206 120.400 -0.025 0.000 2.399 207 K HA 0.189 4.509 4.320 -0.000 0.000 0.196 207 K C 0.715 177.343 176.600 0.046 0.000 1.103 207 K CA -0.057 56.196 56.287 -0.057 0.000 0.986 207 K CB 1.276 33.585 32.500 -0.319 0.000 0.952 207 K HN 0.014 nan 8.250 nan 0.000 0.541 208 L N 1.074 122.322 121.223 0.041 0.000 2.375 208 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 208 L C 0.908 177.751 176.870 -0.045 0.000 1.107 208 L CA 0.073 54.906 54.840 -0.013 0.000 0.806 208 L CB 1.063 43.035 42.059 -0.145 0.000 1.146 208 L HN -0.075 nan 8.230 nan 0.000 0.447 209 K N -0.315 120.038 120.400 -0.078 0.000 2.474 209 K HA 0.215 4.535 4.320 -0.000 0.000 0.204 209 K C -0.292 176.229 176.600 -0.130 0.000 1.220 209 K CA 0.138 56.374 56.287 -0.086 0.000 0.966 209 K CB 1.163 33.604 32.500 -0.099 0.000 1.049 209 K HN 0.538 nan 8.250 nan 0.000 0.554 210 T N 0.755 115.214 114.554 -0.159 0.000 2.876 210 T HA 0.567 4.916 4.350 -0.000 0.000 0.289 210 T C -0.988 173.581 174.700 -0.217 0.000 1.014 210 T CA -0.497 61.503 62.100 -0.166 0.000 0.986 210 T CB 1.769 70.550 68.868 -0.145 0.000 1.021 210 T HN -0.041 nan 8.240 nan 0.000 0.458 211 I N 3.208 123.630 120.570 -0.245 0.000 2.540 211 I HA 0.363 4.532 4.170 -0.000 0.000 0.280 211 I C -0.695 175.387 176.117 -0.059 0.000 1.083 211 I CA -0.579 60.564 61.300 -0.261 0.000 1.080 211 I CB 1.351 39.007 38.000 -0.573 0.000 1.205 211 I HN 0.509 nan 8.210 nan 0.000 0.459 212 I N 6.653 127.228 120.570 0.008 0.000 2.452 212 I HA 0.179 4.348 4.170 -0.000 0.000 0.287 212 I C -0.214 175.915 176.117 0.019 0.000 1.079 212 I CA -0.017 61.325 61.300 0.070 0.000 1.387 212 I CB 0.455 38.490 38.000 0.059 0.000 1.404 212 I HN 0.299 nan 8.210 nan 0.000 0.522 213 L N 7.635 128.862 121.223 0.007 0.000 2.262 213 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 213 L C -0.378 176.435 176.870 -0.095 0.000 1.035 213 L CA -0.551 54.286 54.840 -0.005 0.000 0.820 213 L CB 0.925 43.005 42.059 0.034 0.000 1.204 213 L HN 0.746 nan 8.230 nan 0.000 0.424 214 C N 1.452 120.706 119.300 -0.077 0.000 2.797 214 C HA 0.976 5.435 4.460 -0.000 0.000 0.306 214 C C 0.023 174.974 174.990 -0.065 0.000 1.207 214 C CA -0.695 58.253 59.018 -0.116 0.000 1.507 214 C CB 1.300 28.941 27.740 -0.165 0.000 2.028 214 C HN 0.893 nan 8.230 nan 0.000 0.475 215 S N 0.732 116.384 115.700 -0.079 0.000 2.636 215 S HA 0.910 5.380 4.470 -0.000 0.000 0.268 215 S C -3.563 170.950 174.600 -0.145 0.000 1.159 215 S CA -0.894 57.281 58.200 -0.042 0.000 0.815 215 S CB 1.146 64.425 63.200 0.132 0.000 1.130 215 S HN 0.650 nan 8.310 nan 0.000 0.471 216 P HA 0.568 nan 4.420 nan 0.000 0.279 216 P C 1.071 178.492 177.300 0.202 0.000 1.252 216 P CA 1.115 64.195 63.100 -0.033 0.000 0.811 216 P CB 0.464 32.191 31.700 0.045 0.000 1.035 217 G N 0.786 109.688 108.800 0.170 0.000 2.582 217 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.288 217 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.288 217 G C 0.353 175.191 174.900 -0.103 0.000 1.247 217 G CA 0.277 45.398 45.100 0.036 0.000 0.972 217 G HN 0.419 nan 8.290 nan 0.000 0.557 218 F N 0.074 119.948 119.950 -0.127 0.000 2.749 218 F HA 0.318 4.845 4.527 -0.000 0.000 0.300 218 F C 2.437 178.162 175.800 -0.125 0.000 1.103 218 F CA 0.683 58.590 58.000 -0.154 0.000 1.342 218 F CB -0.109 38.756 39.000 -0.225 0.000 1.098 218 F HN 0.399 nan 8.300 nan 0.000 0.586 219 Y N 0.092 120.527 120.300 0.225 0.000 2.128 219 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 219 Y C 2.571 178.573 175.900 0.169 0.000 1.154 219 Y CA 1.210 59.455 58.100 0.242 0.000 1.149 219 Y CB -1.170 37.429 38.460 0.231 0.000 0.976 219 Y HN 0.047 nan 8.280 nan 0.000 0.505 220 A N 0.632 123.594 122.820 0.237 0.000 1.883 220 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 220 A C 2.171 179.776 177.584 0.035 0.000 1.186 220 A CA 2.184 54.280 52.037 0.098 0.000 0.624 220 A CB -0.602 18.407 19.000 0.014 0.000 0.822 220 A HN 0.474 nan 8.150 nan 0.000 0.444 221 K N -0.567 119.855 120.400 0.036 0.000 2.057 221 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 221 K C 1.819 178.393 176.600 -0.043 0.000 1.049 221 K CA 1.507 57.800 56.287 0.009 0.000 0.931 221 K CB -0.392 32.151 32.500 0.071 0.000 0.714 221 K HN 0.553 nan 8.250 nan 0.000 0.440 222 I N 1.226 121.770 120.570 -0.044 0.000 2.252 222 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 222 I C 1.445 177.332 176.117 -0.384 0.000 1.102 222 I CA 0.140 61.302 61.300 -0.229 0.000 1.385 222 I CB -0.275 37.558 38.000 -0.278 0.000 1.064 222 I HN 0.107 nan 8.210 nan 0.000 0.414 226 K N 1.486 121.571 120.400 -0.525 0.000 2.009 226 K HA 0.004 4.323 4.320 -0.000 0.000 0.210 226 K C 2.237 178.167 176.600 -1.116 0.000 1.049 226 K CA 0.894 56.661 56.287 -0.867 0.000 0.929 226 K CB -0.476 31.609 32.500 -0.692 0.000 0.714 226 K HN 0.312 nan 8.250 nan 0.000 0.440 227 I N 0.355 120.538 120.570 -0.645 0.000 2.248 227 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 227 I C 2.147 177.995 176.117 -0.448 0.000 1.107 227 I CA 1.262 62.282 61.300 -0.468 0.000 1.373 227 I CB -0.297 37.478 38.000 -0.375 0.000 1.055 227 I HN -0.036 nan 8.210 nan 0.000 0.418 228 F N 0.835 120.534 119.950 -0.418 0.000 2.270 228 F HA -0.083 4.444 4.527 -0.001 0.000 0.295 228 F C 2.618 178.230 175.800 -0.314 0.000 1.087 228 F CA 0.747 58.558 58.000 -0.316 0.000 1.365 228 F CB -1.008 37.832 39.000 -0.266 0.000 1.056 228 F HN 0.072 nan 8.300 nan 0.000 0.506 229 Q N -0.693 118.961 119.800 -0.243 0.000 2.014 229 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 229 Q C 2.157 178.041 176.000 -0.192 0.000 0.993 229 Q CA 2.250 57.897 55.803 -0.259 0.000 0.850 229 Q CB -0.561 27.940 28.738 -0.396 0.000 0.916 229 Q HN 0.358 nan 8.270 nan 0.000 0.417 230 Y N 0.030 120.141 120.300 -0.315 0.000 2.181 230 Y HA -0.177 4.372 4.550 -0.000 0.000 0.288 230 Y C 2.393 178.104 175.900 -0.314 0.000 1.146 230 Y CA 0.733 58.557 58.100 -0.459 0.000 1.164 230 Y CB -1.207 36.615 38.460 -1.062 0.000 0.982 230 Y HN 0.153 nan 8.280 nan 0.000 0.515 231 A N 0.262 123.028 122.820 -0.090 0.000 1.902 231 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 231 A C 2.217 179.804 177.584 0.005 0.000 1.181 231 A CA 1.732 53.809 52.037 0.067 0.000 0.623 231 A CB -0.507 18.594 19.000 0.169 0.000 0.818 231 A HN 0.398 nan 8.150 nan 0.000 0.443 232 E N -0.039 120.134 120.200 -0.046 0.000 2.077 232 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 232 E C 1.961 178.414 176.600 -0.245 0.000 0.989 232 E CA 1.404 57.740 56.400 -0.107 0.000 0.800 232 E CB -0.279 29.364 29.700 -0.094 0.000 0.746 232 E HN 0.777 nan 8.360 nan 0.000 0.452 233 E N 0.939 121.033 120.200 -0.176 0.000 2.023 233 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 233 E C 1.794 178.236 176.600 -0.263 0.000 1.003 233 E CA 1.103 57.384 56.400 -0.198 0.000 0.809 233 E CB -0.133 29.535 29.700 -0.054 0.000 0.755 233 E HN 0.301 nan 8.360 nan 0.000 0.449 234 E N 0.051 120.193 120.200 -0.096 0.000 2.516 234 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 234 E C -0.288 176.354 176.600 0.071 0.000 1.069 234 E CA 0.142 56.549 56.400 0.011 0.000 0.876 234 E CB -0.077 29.683 29.700 0.100 0.000 0.843 234 E HN 0.331 nan 8.360 nan 0.000 0.530 235 H N -0.364 118.736 119.070 0.050 0.000 2.884 235 H HA -0.179 4.377 4.556 -0.000 0.000 0.289 235 H C 0.284 175.641 175.328 0.049 0.000 1.142 235 H CA 0.777 56.849 56.048 0.041 0.000 1.158 235 H CB -1.949 27.831 29.762 0.031 0.000 1.325 235 H HN 0.230 nan 8.280 nan 0.000 0.366 236 N N 1.772 120.551 118.700 0.131 0.000 2.411 236 N HA -0.041 4.699 4.740 -0.000 0.000 0.282 236 N C 0.882 176.448 175.510 0.093 0.000 1.322 236 N CA 0.504 53.618 53.050 0.107 0.000 0.943 236 N CB 0.391 38.949 38.487 0.118 0.000 1.266 236 N HN 0.500 nan 8.380 nan 0.000 0.486 237 K N 2.489 122.940 120.400 0.085 0.000 2.400 237 K HA -0.022 4.297 4.320 -0.000 0.000 0.194 237 K C 1.485 178.135 176.600 0.084 0.000 1.033 237 K CA 0.517 56.855 56.287 0.084 0.000 1.021 237 K CB 0.301 32.849 32.500 0.079 0.000 0.808 237 K HN 0.582 nan 8.250 nan 0.000 0.505 238 K N 0.541 120.979 120.400 0.062 0.000 2.211 238 K HA -0.030 4.289 4.320 -0.000 0.000 0.203 238 K C 1.690 178.359 176.600 0.115 0.000 1.050 238 K CA 1.042 57.376 56.287 0.079 0.000 0.945 238 K CB -0.048 32.488 32.500 0.060 0.000 0.732 238 K HN 0.056 nan 8.250 nan 0.000 0.451 239 I N 1.297 121.912 120.570 0.076 0.000 2.364 239 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 239 I C 2.321 178.612 176.117 0.290 0.000 1.082 239 I CA 0.604 62.045 61.300 0.235 0.000 1.401 239 I CB -0.205 37.916 38.000 0.203 0.000 1.126 239 I HN 0.036 nan 8.210 nan 0.000 0.429 240 L N 0.747 122.077 121.223 0.178 0.000 2.051 240 L HA -0.280 4.059 4.340 -0.000 0.000 0.214 240 L C 1.565 178.478 176.870 0.071 0.000 1.076 240 L CA 1.397 56.284 54.840 0.079 0.000 0.758 240 L CB -0.708 41.373 42.059 0.038 0.000 0.890 240 L HN 0.308 nan 8.230 nan 0.000 0.433 241 D N -0.293 120.170 120.400 0.106 0.000 2.363 241 D HA -0.042 4.598 4.640 -0.000 0.000 0.226 241 D C 0.563 176.946 176.300 0.138 0.000 1.020 241 D CA 0.632 54.694 54.000 0.102 0.000 0.892 241 D CB -0.088 40.773 40.800 0.102 0.000 0.900 241 D HN 0.330 nan 8.370 nan 0.000 0.531 242 N N -0.008 118.811 118.700 0.199 0.000 2.598 242 N HA 0.059 4.799 4.740 -0.000 0.000 0.295 242 N C 0.782 176.518 175.510 0.376 0.000 1.729 242 N CA -0.119 53.080 53.050 0.248 0.000 0.877 242 N CB 0.910 39.548 38.487 0.252 0.000 1.405 242 N HN 0.026 nan 8.380 nan 0.000 0.491 243 K N 0.365 120.963 120.400 0.330 0.000 2.281 243 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 243 K C 1.447 178.316 176.600 0.449 0.000 1.046 243 K CA 0.544 57.117 56.287 0.476 0.000 0.938 243 K CB 0.047 32.627 32.500 0.134 0.000 0.737 243 K HN 0.219 nan 8.250 nan 0.000 0.458 247 F N 5.118 125.180 119.950 0.187 0.000 2.617 247 F HA 0.733 5.260 4.527 -0.001 0.000 0.325 247 F C -1.598 174.235 175.800 0.055 0.000 1.179 247 F CA -0.919 57.140 58.000 0.099 0.000 0.965 247 F CB 0.842 39.856 39.000 0.024 0.000 1.232 247 F HN 0.316 nan 8.300 nan 0.000 0.461 248 I N 5.780 126.068 120.570 -0.470 0.000 2.396 248 I HA 0.727 4.896 4.170 -0.000 0.000 0.292 248 I C 0.057 175.664 176.117 -0.850 0.000 0.999 248 I CA -0.505 60.508 61.300 -0.477 0.000 1.310 248 I CB 1.304 39.190 38.000 -0.190 0.000 1.404 248 I HN 0.800 nan 8.210 nan 0.000 0.496 249 A N 5.333 127.754 122.820 -0.666 0.000 2.566 249 A HA 0.520 4.839 4.320 -0.000 0.000 0.292 249 A C -1.346 176.113 177.584 -0.208 0.000 1.112 249 A CA -0.559 51.074 52.037 -0.674 0.000 0.707 249 A CB 1.676 19.928 19.000 -1.247 0.000 1.302 249 A HN 0.773 nan 8.150 nan 0.000 0.409 250 H N -0.142 118.904 119.070 -0.039 0.000 2.463 250 H HA 0.630 5.186 4.556 0.001 0.000 0.332 250 H C -0.641 174.728 175.328 0.068 0.000 1.127 250 H CA 0.283 56.355 56.048 0.040 0.000 1.238 250 H CB 1.343 31.162 29.762 0.094 0.000 1.478 250 H HN 1.128 nan 8.280 nan 0.000 0.499 251 C N 2.631 121.567 119.300 -0.606 0.000 3.173 251 C HA 0.329 4.789 4.460 -0.000 0.000 0.310 251 C C 1.948 176.636 174.990 -0.503 0.000 1.306 251 C CA -0.169 58.641 59.018 -0.346 0.000 1.426 251 C CB 1.025 28.693 27.740 -0.121 0.000 1.800 251 C HN 0.876 nan 8.230 nan 0.000 0.470 252 S N 1.107 116.721 115.700 -0.144 0.000 2.383 252 S HA 0.075 4.545 4.470 -0.000 0.000 0.229 252 S C 0.682 175.266 174.600 -0.026 0.000 1.030 252 S CA 1.803 59.985 58.200 -0.030 0.000 1.002 252 S CB -0.871 62.364 63.200 0.059 0.000 0.829 252 S HN 1.752 nan 8.310 nan 0.000 0.467 253 T N -3.889 110.658 114.554 -0.012 0.000 2.883 253 T HA 0.700 5.050 4.350 -0.000 0.000 0.296 253 T C 0.704 175.408 174.700 0.007 0.000 1.117 253 T CA -0.337 61.789 62.100 0.043 0.000 1.006 253 T CB 1.335 70.298 68.868 0.159 0.000 1.191 253 T HN 0.140 nan 8.240 nan 0.000 0.508 254 G N -0.454 108.314 108.800 -0.053 0.000 3.026 254 G HA2 0.283 4.243 3.960 -0.000 0.000 0.208 254 G HA3 0.283 4.243 3.960 -0.000 0.000 0.208 254 G C -0.396 174.400 174.900 -0.173 0.000 1.169 254 G CA -0.088 44.901 45.100 -0.185 0.000 0.788 254 G HN 0.635 nan 8.290 nan 0.000 0.533 255 Y N -1.228 119.138 120.300 0.110 0.000 2.488 255 Y HA 0.386 4.936 4.550 -0.001 0.000 0.325 255 Y C 1.316 177.183 175.900 -0.055 0.000 1.204 255 Y CA -1.286 56.852 58.100 0.063 0.000 1.229 255 Y CB 1.311 39.772 38.460 0.002 0.000 1.274 255 Y HN -0.162 nan 8.280 nan 0.000 0.493 256 L N 0.727 121.924 121.223 -0.043 0.000 2.123 256 L HA -0.335 4.004 4.340 -0.000 0.000 0.217 256 L C 1.994 178.857 176.870 -0.010 0.000 1.081 256 L CA 1.760 56.560 54.840 -0.066 0.000 0.772 256 L CB -0.888 41.099 42.059 -0.120 0.000 0.890 256 L HN 0.736 nan 8.230 nan 0.000 0.437 257 Q N -1.014 118.796 119.800 0.017 0.000 2.181 257 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 257 Q C 2.337 178.350 176.000 0.022 0.000 0.980 257 Q CA 1.402 57.215 55.803 0.017 0.000 0.862 257 Q CB -1.025 27.726 28.738 0.022 0.000 0.905 257 Q HN 0.546 nan 8.270 nan 0.000 0.429 258 G N 1.196 110.012 108.800 0.028 0.000 2.553 258 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 258 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 258 G C 1.396 176.297 174.900 0.001 0.000 1.195 258 G CA 1.231 46.337 45.100 0.009 0.000 0.779 258 G HN 0.373 nan 8.290 nan 0.000 0.577 259 I N 1.006 121.573 120.570 -0.005 0.000 2.145 259 I HA -0.280 3.890 4.170 -0.000 0.000 0.244 259 I C 2.563 178.684 176.117 0.007 0.000 1.075 259 I CA 1.343 62.637 61.300 -0.009 0.000 1.332 259 I CB -0.307 37.683 38.000 -0.018 0.000 1.033 259 I HN 0.137 nan 8.210 nan 0.000 0.410 260 N N 0.536 119.242 118.700 0.010 0.000 2.244 260 N HA -0.160 4.579 4.740 -0.000 0.000 0.183 260 N C 1.709 177.247 175.510 0.045 0.000 1.016 260 N CA 1.145 54.207 53.050 0.021 0.000 0.866 260 N CB -0.123 38.371 38.487 0.013 0.000 0.980 260 N HN 0.521 nan 8.380 nan 0.000 0.430 261 E N 0.380 120.612 120.200 0.053 0.000 2.051 261 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 261 E C 2.036 178.719 176.600 0.137 0.000 0.991 261 E CA 0.905 57.358 56.400 0.088 0.000 0.799 261 E CB 0.057 29.809 29.700 0.087 0.000 0.748 261 E HN 0.079 nan 8.360 nan 0.000 0.449 262 V N 1.658 121.635 119.914 0.106 0.000 2.261 262 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 262 V C 2.386 178.582 176.094 0.170 0.000 1.047 262 V CA 1.587 63.960 62.300 0.121 0.000 1.015 262 V CB -0.535 31.261 31.823 -0.045 0.000 0.642 262 V HN 0.249 nan 8.190 nan 0.000 0.446 263 L N -0.413 120.866 121.223 0.094 0.000 2.079 263 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 263 L C 2.404 179.328 176.870 0.089 0.000 1.081 263 L CA 1.656 56.542 54.840 0.075 0.000 0.752 263 L CB -0.593 41.486 42.059 0.034 0.000 0.896 263 L HN 0.294 nan 8.230 nan 0.000 0.433 264 K N -0.393 120.063 120.400 0.092 0.000 2.426 264 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 264 K C 0.455 177.115 176.600 0.101 0.000 1.028 264 K CA -0.099 56.236 56.287 0.079 0.000 1.047 264 K CB -0.183 32.353 32.500 0.060 0.000 0.821 264 K HN 0.132 nan 8.250 nan 0.000 0.513 265 N N 2.194 120.993 118.700 0.166 0.000 2.408 265 N HA 0.048 4.787 4.740 -0.000 0.000 0.257 265 N C -1.788 173.794 175.510 0.121 0.000 1.064 265 N CA -2.179 50.971 53.050 0.167 0.000 0.952 265 N CB 1.223 39.882 38.487 0.286 0.000 1.093 265 N HN -0.155 nan 8.380 nan 0.000 0.490 266 P HA -0.129 nan 4.420 nan 0.000 0.221 266 P C 1.086 178.367 177.300 -0.031 0.000 1.145 266 P CA 0.997 64.105 63.100 0.012 0.000 0.795 266 P CB 0.371 32.070 31.700 -0.002 0.000 0.775 267 L N -2.589 118.558 121.223 -0.128 0.000 2.551 267 L HA -0.042 4.297 4.340 -0.000 0.000 0.228 267 L C 1.368 178.097 176.870 -0.236 0.000 1.153 267 L CA 0.943 55.643 54.840 -0.234 0.000 0.851 267 L CB -0.709 41.125 42.059 -0.375 0.000 0.959 267 L HN -0.029 nan 8.230 nan 0.000 0.451 268 Y N -1.366 118.996 120.300 0.103 0.000 2.557 268 Y HA 0.334 4.885 4.550 0.000 0.000 0.247 268 Y C 1.991 177.859 175.900 -0.053 0.000 1.164 268 Y CA -0.235 57.938 58.100 0.120 0.000 1.218 268 Y CB -0.231 38.406 38.460 0.295 0.000 1.210 268 Y HN 0.005 nan 8.280 nan 0.000 0.529 269 A N 0.272 123.141 122.820 0.080 0.000 1.841 269 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 269 A C 2.430 179.996 177.584 -0.029 0.000 1.195 269 A CA 2.080 54.130 52.037 0.020 0.000 0.611 269 A CB -0.988 18.026 19.000 0.024 0.000 0.835 269 A HN 0.383 nan 8.150 nan 0.000 0.443 270 S N -0.260 115.430 115.700 -0.016 0.000 2.382 270 S HA -0.155 4.314 4.470 -0.000 0.000 0.228 270 S C 1.854 176.413 174.600 -0.069 0.000 1.027 270 S CA 1.472 59.659 58.200 -0.022 0.000 0.991 270 S CB -0.306 62.894 63.200 0.001 0.000 0.823 270 S HN 0.482 nan 8.310 nan 0.000 0.469 271 K N 0.351 120.683 120.400 -0.112 0.000 2.103 271 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 271 K C 1.982 178.279 176.600 -0.505 0.000 1.052 271 K CA 0.469 56.612 56.287 -0.238 0.000 0.945 271 K CB -0.538 31.869 32.500 -0.155 0.000 0.722 271 K HN 0.303 nan 8.250 nan 0.000 0.443 272 L N 1.968 122.868 121.223 -0.537 0.000 2.042 272 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 272 L C 2.361 179.058 176.870 -0.288 0.000 1.076 272 L CA 1.683 56.243 54.840 -0.467 0.000 0.749 272 L CB -0.706 41.187 42.059 -0.277 0.000 0.893 272 L HN 0.230 nan 8.230 nan 0.000 0.432 273 Q N -1.024 118.661 119.800 -0.192 0.000 2.083 273 Q HA -0.175 4.164 4.340 -0.000 0.000 0.198 273 Q C 1.632 177.566 176.000 -0.110 0.000 0.969 273 Q CA 1.313 57.029 55.803 -0.145 0.000 0.838 273 Q CB 0.053 28.776 28.738 -0.027 0.000 0.900 273 Q HN 0.490 nan 8.270 nan 0.000 0.436 274 D N -0.364 119.990 120.400 -0.076 0.000 2.218 274 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 274 D C 1.965 178.242 176.300 -0.038 0.000 0.976 274 D CA 1.702 55.693 54.000 -0.016 0.000 0.853 274 D CB -0.141 40.657 40.800 -0.003 0.000 0.939 274 D HN 0.404 nan 8.370 nan 0.000 0.481 275 T N -1.327 113.160 114.554 -0.111 0.000 2.851 275 T HA -0.097 4.253 4.350 -0.000 0.000 0.262 275 T C 1.861 176.479 174.700 -0.137 0.000 1.043 275 T CA 1.019 63.071 62.100 -0.080 0.000 1.140 275 T CB -0.107 68.715 68.868 -0.077 0.000 0.872 275 T HN 0.055 nan 8.240 nan 0.000 0.446 276 K N 0.417 120.650 120.400 -0.279 0.000 2.152 276 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 276 K C 0.646 176.948 176.600 -0.497 0.000 1.048 276 K CA 1.207 57.219 56.287 -0.459 0.000 0.933 276 K CB -0.223 31.843 32.500 -0.725 0.000 0.721 276 K HN 0.630 nan 8.250 nan 0.000 0.447 277 Y N 0.488 120.755 120.300 -0.056 0.000 2.720 277 Y HA 0.102 4.652 4.550 -0.001 0.000 0.277 277 Y C 1.798 177.688 175.900 -0.017 0.000 1.144 277 Y CA -0.336 57.740 58.100 -0.039 0.000 1.221 277 Y CB 0.599 39.014 38.460 -0.075 0.000 1.163 277 Y HN 0.167 nan 8.280 nan 0.000 0.537 278 S N 0.164 115.908 115.700 0.074 0.000 2.359 278 S HA -0.245 4.224 4.470 -0.000 0.000 0.224 278 S C 1.812 176.457 174.600 0.074 0.000 1.035 278 S CA 1.321 59.563 58.200 0.070 0.000 1.018 278 S CB -0.112 63.124 63.200 0.060 0.000 0.876 278 S HN 0.449 nan 8.310 nan 0.000 0.448 279 K N 0.734 121.182 120.400 0.080 0.000 2.148 279 K HA 0.002 4.321 4.320 -0.000 0.000 0.204 279 K C 2.225 178.853 176.600 0.047 0.000 1.050 279 K CA 1.447 57.775 56.287 0.069 0.000 0.942 279 K CB -0.125 32.430 32.500 0.092 0.000 0.724 279 K HN 0.383 nan 8.250 nan 0.000 0.446 280 E N 0.672 120.922 120.200 0.084 0.000 2.152 280 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 280 E C 0.726 177.341 176.600 0.024 0.000 0.983 280 E CA 0.531 56.965 56.400 0.057 0.000 0.818 280 E CB -0.019 29.737 29.700 0.095 0.000 0.758 280 E HN 0.208 nan 8.360 nan 0.000 0.467 286 E N 0.338 120.533 120.200 -0.008 0.000 2.077 286 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 286 E C 2.000 178.640 176.600 0.066 0.000 0.989 286 E CA 0.975 57.362 56.400 -0.022 0.000 0.800 286 E CB -0.075 29.628 29.700 0.005 0.000 0.746 286 E HN 0.163 nan 8.360 nan 0.000 0.452 287 F N 0.993 120.950 119.950 0.011 0.000 2.069 287 F HA -0.227 4.300 4.527 -0.001 0.000 0.298 287 F C 1.912 177.727 175.800 0.025 0.000 1.113 287 F CA 1.122 59.161 58.000 0.065 0.000 1.214 287 F CB -0.307 38.712 39.000 0.031 0.000 0.978 287 F HN 0.076 nan 8.300 nan 0.000 0.474 288 L N 0.270 121.447 121.223 -0.076 0.000 2.131 288 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 288 L C 2.458 179.202 176.870 -0.210 0.000 1.092 288 L CA 1.142 55.865 54.840 -0.194 0.000 0.759 288 L CB -1.555 40.475 42.059 -0.049 0.000 0.903 288 L HN 0.313 nan 8.230 nan 0.000 0.435 289 L N -0.708 120.400 121.223 -0.193 0.000 1.990 289 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 289 L C 2.650 179.348 176.870 -0.286 0.000 1.072 289 L CA 2.033 56.723 54.840 -0.250 0.000 0.755 289 L CB -0.905 40.955 42.059 -0.332 0.000 0.889 289 L HN 0.408 nan 8.230 nan 0.000 0.432 290 H N -0.793 118.177 119.070 -0.168 0.000 2.326 290 H HA -0.150 4.405 4.556 -0.000 0.000 0.301 290 H C 2.244 177.408 175.328 -0.273 0.000 1.081 290 H CA 1.487 57.423 56.048 -0.187 0.000 1.334 290 H CB -0.289 29.374 29.762 -0.164 0.000 1.385 290 H HN 0.252 nan 8.280 nan 0.000 0.504 291 L N 1.484 122.534 121.223 -0.287 0.000 2.042 291 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 291 L C 1.514 178.250 176.870 -0.223 0.000 1.076 291 L CA 1.402 56.028 54.840 -0.356 0.000 0.749 291 L CB -0.460 41.272 42.059 -0.545 0.000 0.893 291 L HN 0.122 nan 8.230 nan 0.000 0.432 292 N N -0.655 117.934 118.700 -0.185 0.000 2.521 292 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 292 N C 1.117 176.565 175.510 -0.102 0.000 1.146 292 N CA 0.462 53.436 53.050 -0.127 0.000 0.893 292 N CB 0.064 38.485 38.487 -0.110 0.000 0.975 292 N HN 0.388 nan 8.380 nan 0.000 0.451 293 K N 0.345 120.680 120.400 -0.108 0.000 2.501 293 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 293 K C -0.577 175.981 176.600 -0.071 0.000 1.067 293 K CA -0.089 56.152 56.287 -0.077 0.000 1.060 293 K CB 0.569 33.028 32.500 -0.069 0.000 0.873 293 K HN -0.227 nan 8.250 nan 0.000 0.540 294 D N 2.124 122.460 120.400 -0.107 0.000 2.733 294 D HA -0.221 4.419 4.640 -0.000 0.000 0.232 294 D C 0.350 176.594 176.300 -0.093 0.000 1.161 294 D CA 0.913 54.841 54.000 -0.119 0.000 0.653 294 D CB -0.551 40.203 40.800 -0.077 0.000 1.052 294 D HN 0.400 nan 8.370 nan 0.000 0.424 295 D N 0.173 120.521 120.400 -0.086 0.000 2.218 295 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 295 D C 0.857 177.136 176.300 -0.035 0.000 0.976 295 D CA 1.111 55.098 54.000 -0.022 0.000 0.853 295 D CB 0.151 40.989 40.800 0.062 0.000 0.939 295 D HN 0.291 nan 8.370 nan 0.000 0.481 296 D N -1.359 118.967 120.400 -0.123 0.000 3.046 296 D HA -0.195 4.444 4.640 -0.000 0.000 0.210 296 D C 0.402 176.765 176.300 0.105 0.000 1.124 296 D CA 0.730 54.737 54.000 0.012 0.000 0.986 296 D CB -0.994 39.922 40.800 0.193 0.000 1.118 296 D HN 0.403 nan 8.370 nan 0.000 0.416 297 K N -0.494 119.842 120.400 -0.106 0.000 2.399 297 K HA 0.498 4.818 4.320 -0.000 0.000 0.204 297 K C 0.230 176.733 176.600 -0.162 0.000 1.023 297 K CA 0.398 56.589 56.287 -0.160 0.000 1.127 297 K CB 1.288 33.508 32.500 -0.467 0.000 0.856 297 K HN 0.174 nan 8.250 nan 0.000 0.514 298 A N 0.699 123.356 122.820 -0.272 0.000 2.437 298 A HA 0.617 4.937 4.320 -0.000 0.000 0.293 298 A C -2.084 175.258 177.584 -0.403 0.000 1.038 298 A CA -0.684 51.255 52.037 -0.162 0.000 0.708 298 A CB 0.702 19.514 19.000 -0.312 0.000 1.251 298 A HN 0.256 nan 8.150 nan 0.000 0.409 299 W N 0.620 122.081 121.300 0.269 0.000 3.033 299 W HA 0.692 5.352 4.660 -0.000 0.000 0.336 299 W C -0.794 175.942 176.519 0.362 0.000 1.173 299 W CA -0.298 57.151 57.345 0.173 0.000 1.185 299 W CB 1.649 31.131 29.460 0.037 0.000 1.425 299 W HN 0.772 nan 8.180 nan 0.000 0.536 300 Y N -0.024 120.526 120.300 0.418 0.000 2.544 300 Y HA 0.910 5.460 4.550 -0.000 0.000 0.342 300 Y C -0.046 175.980 175.900 0.210 0.000 1.062 300 Y CA -1.665 56.602 58.100 0.278 0.000 1.023 300 Y CB 1.757 40.387 38.460 0.283 0.000 1.308 300 Y HN 1.041 nan 8.280 nan 0.000 0.457 301 G N 1.573 110.525 108.800 0.254 0.000 2.697 301 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.684 301 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.684 301 G C -0.081 174.880 174.900 0.102 0.000 1.274 301 G CA -0.275 44.914 45.100 0.148 0.000 0.806 301 G HN 1.159 nan 8.290 nan 0.000 0.644 302 E N 0.726 120.995 120.200 0.115 0.000 2.058 302 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 302 E C 2.220 178.866 176.600 0.077 0.000 0.997 302 E CA 1.617 58.093 56.400 0.126 0.000 0.801 302 E CB -0.092 29.741 29.700 0.221 0.000 0.746 302 E HN 0.591 nan 8.360 nan 0.000 0.450 303 K N 0.092 120.525 120.400 0.056 0.000 2.002 303 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 303 K C 2.225 178.813 176.600 -0.020 0.000 1.048 303 K CA 1.756 58.053 56.287 0.018 0.000 0.930 303 K CB -0.099 32.406 32.500 0.008 0.000 0.714 303 K HN 0.068 nan 8.250 nan 0.000 0.438 304 E N 0.412 120.593 120.200 -0.031 0.000 2.085 304 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 304 E C 1.967 178.522 176.600 -0.075 0.000 0.994 304 E CA 1.274 57.611 56.400 -0.105 0.000 0.801 304 E CB -0.154 29.531 29.700 -0.024 0.000 0.743 304 E HN 0.037 nan 8.360 nan 0.000 0.453 305 V N -0.070 119.846 119.914 0.002 0.000 2.379 305 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 305 V C 2.232 178.317 176.094 -0.015 0.000 1.044 305 V CA 1.099 63.401 62.300 0.004 0.000 1.036 305 V CB -0.433 31.384 31.823 -0.010 0.000 0.664 305 V HN 0.128 nan 8.190 nan 0.000 0.453 306 V N -0.119 119.791 119.914 -0.006 0.000 2.282 306 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 306 V C 2.515 178.597 176.094 -0.021 0.000 1.057 306 V CA 2.356 64.657 62.300 0.001 0.000 1.032 306 V CB -0.639 31.199 31.823 0.026 0.000 0.645 306 V HN 0.521 nan 8.190 nan 0.000 0.447 307 K N -0.459 119.923 120.400 -0.030 0.000 1.991 307 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 307 K C 2.328 178.956 176.600 0.046 0.000 1.049 307 K CA 1.639 57.914 56.287 -0.020 0.000 0.932 307 K CB -0.549 31.928 32.500 -0.038 0.000 0.717 307 K HN 0.464 nan 8.250 nan 0.000 0.441 308 A N 1.329 124.157 122.820 0.014 0.000 1.884 308 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 308 A C 2.344 179.977 177.584 0.082 0.000 1.197 308 A CA 2.433 54.500 52.037 0.050 0.000 0.637 308 A CB -1.060 17.918 19.000 -0.036 0.000 0.827 308 A HN 0.457 nan 8.150 nan 0.000 0.450 309 A N -0.560 122.273 122.820 0.021 0.000 1.948 309 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 309 A C 1.878 179.459 177.584 -0.006 0.000 1.177 309 A CA 1.829 53.870 52.037 0.006 0.000 0.636 309 A CB -0.647 18.347 19.000 -0.010 0.000 0.815 309 A HN 0.687 nan 8.150 nan 0.000 0.449 310 E N -1.521 118.644 120.200 -0.059 0.000 2.160 310 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 310 E C 1.272 177.731 176.600 -0.235 0.000 0.991 310 E CA 1.527 57.817 56.400 -0.184 0.000 0.810 310 E CB -0.273 29.233 29.700 -0.324 0.000 0.742 310 E HN 0.888 nan 8.360 nan 0.000 0.466 311 Y N -0.549 119.748 120.300 -0.005 0.000 2.490 311 Y HA 0.150 4.700 4.550 -0.000 0.000 0.281 311 Y C 1.579 177.518 175.900 0.065 0.000 1.174 311 Y CA 0.292 58.414 58.100 0.036 0.000 1.295 311 Y CB 0.638 39.131 38.460 0.055 0.000 1.062 311 Y HN 0.068 nan 8.280 nan 0.000 0.522 312 G N 0.467 109.350 108.800 0.138 0.000 2.225 312 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 312 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 312 G C 1.017 175.983 174.900 0.110 0.000 1.024 312 G CA 0.435 45.596 45.100 0.102 0.000 0.784 312 G HN 0.553 nan 8.290 nan 0.000 0.507 313 A N -0.835 122.022 122.820 0.062 0.000 2.251 313 A HA 0.599 4.919 4.320 -0.000 0.000 0.209 313 A C 1.107 178.562 177.584 -0.215 0.000 1.187 313 A CA 0.277 52.199 52.037 -0.193 0.000 0.823 313 A CB 0.138 18.897 19.000 -0.401 0.000 0.846 313 A HN 0.664 nan 8.150 nan 0.000 0.486 314 I N 1.475 121.996 120.570 -0.081 0.000 2.396 314 I HA 0.037 4.206 4.170 -0.000 0.000 0.289 314 I C 1.569 177.644 176.117 -0.071 0.000 1.056 314 I CA -0.004 61.263 61.300 -0.055 0.000 1.365 314 I CB 1.551 39.540 38.000 -0.019 0.000 1.407 314 I HN 0.368 nan 8.210 nan 0.000 0.509 315 S N 5.549 121.211 115.700 -0.064 0.000 2.404 315 S HA 0.063 4.532 4.470 -0.000 0.000 0.223 315 S C 0.259 174.651 174.600 -0.348 0.000 1.040 315 S CA 0.357 58.464 58.200 -0.155 0.000 0.957 315 S CB 0.035 63.206 63.200 -0.049 0.000 0.826 315 S HN 0.488 nan 8.310 nan 0.000 0.491 316 Y N 1.062 121.383 120.300 0.034 0.000 2.331 316 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 316 Y C -0.484 175.419 175.900 0.006 0.000 0.960 316 Y CA -0.970 57.149 58.100 0.031 0.000 1.130 316 Y CB 1.595 40.088 38.460 0.054 0.000 1.164 316 Y HN 0.174 nan 8.280 nan 0.000 0.458 317 L N 5.762 127.044 121.223 0.098 0.000 2.282 317 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 317 L C -1.373 175.502 176.870 0.008 0.000 1.033 317 L CA -0.597 54.257 54.840 0.023 0.000 0.807 317 L CB 0.724 42.771 42.059 -0.019 0.000 1.209 317 L HN 0.641 nan 8.230 nan 0.000 0.423 318 L N 6.793 127.973 121.223 -0.071 0.000 2.325 318 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 318 L C -0.813 175.974 176.870 -0.139 0.000 1.004 318 L CA -0.540 54.230 54.840 -0.117 0.000 0.823 318 L CB 1.867 43.775 42.059 -0.251 0.000 1.236 318 L HN 0.562 nan 8.230 nan 0.000 0.415 319 L N 2.231 123.396 121.223 -0.096 0.000 2.381 319 L HA 0.555 4.894 4.340 -0.000 0.000 0.268 319 L C 0.383 177.238 176.870 -0.025 0.000 0.997 319 L CA -0.618 54.165 54.840 -0.094 0.000 0.818 319 L CB 2.650 44.638 42.059 -0.118 0.000 1.310 319 L HN 0.597 nan 8.230 nan 0.000 0.416 320 T N -3.576 110.982 114.554 0.006 0.000 2.913 320 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 320 T C 0.672 175.438 174.700 0.111 0.000 1.008 320 T CA -0.458 61.684 62.100 0.070 0.000 1.067 320 T CB 1.225 70.142 68.868 0.082 0.000 0.996 320 T HN 0.716 nan 8.240 nan 0.000 0.513 321 D N 0.807 121.325 120.400 0.197 0.000 2.263 321 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 321 D C 1.717 178.210 176.300 0.322 0.000 0.971 321 D CA 0.943 55.102 54.000 0.265 0.000 0.867 321 D CB -0.175 40.839 40.800 0.355 0.000 0.929 321 D HN 0.747 nan 8.370 nan 0.000 0.492 322 K N 0.391 120.955 120.400 0.273 0.000 2.097 322 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 322 K C 1.823 178.428 176.600 0.008 0.000 1.050 322 K CA 0.775 57.167 56.287 0.176 0.000 0.938 322 K CB -0.112 32.492 32.500 0.172 0.000 0.718 322 K HN 0.103 nan 8.250 nan 0.000 0.442 323 V N 1.074 121.033 119.914 0.075 0.000 2.951 323 V HA -0.026 4.093 4.120 -0.000 0.000 0.255 323 V C 1.694 177.832 176.094 0.074 0.000 1.088 323 V CA 0.934 63.286 62.300 0.087 0.000 1.109 323 V CB -0.093 31.842 31.823 0.186 0.000 0.724 323 V HN 0.338 nan 8.190 nan 0.000 0.471 324 L N 0.152 121.408 121.223 0.056 0.000 2.492 324 L HA 0.054 4.394 4.340 -0.000 0.000 0.223 324 L C 1.513 178.424 176.870 0.068 0.000 1.132 324 L CA 1.088 55.923 54.840 -0.008 0.000 0.850 324 L CB -0.315 41.599 42.059 -0.240 0.000 0.966 324 L HN 0.727 nan 8.230 nan 0.000 0.454 325 H N -3.122 115.941 119.070 -0.012 0.000 2.665 325 H HA 0.303 4.859 4.556 -0.001 0.000 0.248 325 H C 0.720 176.026 175.328 -0.037 0.000 1.175 325 H CA -0.327 55.708 56.048 -0.022 0.000 0.952 325 H CB -0.193 29.551 29.762 -0.030 0.000 1.883 325 H HN 0.073 nan 8.280 nan 0.000 0.623 326 S N -0.617 114.947 115.700 -0.225 0.000 2.598 326 S HA -0.074 4.396 4.470 -0.000 0.000 0.256 326 S C 0.826 175.362 174.600 -0.107 0.000 1.350 326 S CA 0.088 58.173 58.200 -0.192 0.000 0.984 326 S CB 0.732 63.851 63.200 -0.134 0.000 0.930 326 S HN 0.358 nan 8.310 nan 0.000 0.577 327 D N 0.336 120.689 120.400 -0.079 0.000 2.264 327 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 327 D C 0.249 176.522 176.300 -0.046 0.000 0.966 327 D CA 0.790 54.764 54.000 -0.042 0.000 0.864 327 D CB -0.460 40.326 40.800 -0.024 0.000 0.933 327 D HN 0.499 nan 8.370 nan 0.000 0.499 328 N N 1.533 120.190 118.700 -0.072 0.000 2.663 328 N HA -0.002 4.738 4.740 -0.000 0.000 0.250 328 N C 1.103 176.553 175.510 -0.101 0.000 1.129 328 N CA -0.155 52.843 53.050 -0.087 0.000 0.995 328 N CB 0.151 38.567 38.487 -0.118 0.000 1.324 328 N HN -0.050 nan 8.380 nan 0.000 0.512 329 I N 1.440 121.971 120.570 -0.065 0.000 2.286 329 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 329 I C 2.149 178.221 176.117 -0.074 0.000 1.115 329 I CA 0.699 61.966 61.300 -0.055 0.000 1.392 329 I CB -1.497 36.489 38.000 -0.023 0.000 1.065 329 I HN 0.406 nan 8.210 nan 0.000 0.418 330 A N 0.493 123.267 122.820 -0.077 0.000 1.851 330 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 330 A C 2.385 179.884 177.584 -0.141 0.000 1.195 330 A CA 2.032 54.019 52.037 -0.083 0.000 0.622 330 A CB -0.931 18.029 19.000 -0.067 0.000 0.831 330 A HN 0.503 nan 8.150 nan 0.000 0.444 331 Q N -0.166 119.505 119.800 -0.215 0.000 2.096 331 Q HA -0.278 4.061 4.340 -0.000 0.000 0.204 331 Q C 2.276 177.941 176.000 -0.557 0.000 0.982 331 Q CA 2.190 57.733 55.803 -0.433 0.000 0.850 331 Q CB -0.170 28.279 28.738 -0.481 0.000 0.901 331 Q HN 0.808 nan 8.270 nan 0.000 0.422 332 R N -0.619 119.683 120.500 -0.329 0.000 2.148 332 R HA -0.073 4.266 4.340 -0.000 0.000 0.223 332 R C 1.648 177.886 176.300 -0.103 0.000 1.088 332 R CA 1.578 57.547 56.100 -0.220 0.000 0.985 332 R CB -0.138 30.093 30.300 -0.114 0.000 0.880 332 R HN 0.240 nan 8.270 nan 0.000 0.451 333 E N 0.924 121.072 120.200 -0.088 0.000 2.076 333 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 333 E C 1.810 178.405 176.600 -0.008 0.000 0.979 333 E CA 0.988 57.367 56.400 -0.034 0.000 0.807 333 E CB 0.035 29.719 29.700 -0.028 0.000 0.761 333 E HN 0.472 nan 8.360 nan 0.000 0.454 334 E N 0.096 120.281 120.200 -0.026 0.000 2.065 334 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 334 E C 1.683 178.387 176.600 0.173 0.000 1.016 334 E CA 1.360 57.785 56.400 0.043 0.000 0.818 334 E CB -0.100 29.612 29.700 0.020 0.000 0.749 334 E HN 0.291 nan 8.360 nan 0.000 0.453 335 Y N 0.362 120.635 120.300 -0.046 0.000 2.224 335 Y HA -0.159 4.390 4.550 -0.000 0.000 0.289 335 Y C 2.382 178.235 175.900 -0.080 0.000 1.146 335 Y CA 0.788 58.850 58.100 -0.062 0.000 1.182 335 Y CB -0.755 37.658 38.460 -0.078 0.000 0.983 335 Y HN 0.127 nan 8.280 nan 0.000 0.524 336 L N -0.404 120.867 121.223 0.080 0.000 2.056 336 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 336 L C 2.420 179.300 176.870 0.017 0.000 1.078 336 L CA 1.429 56.272 54.840 0.005 0.000 0.749 336 L CB -0.352 41.702 42.059 -0.009 0.000 0.901 336 L HN 0.061 nan 8.230 nan 0.000 0.433 337 K N -0.594 119.823 120.400 0.027 0.000 2.026 337 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 337 K C 0.906 177.517 176.600 0.018 0.000 1.048 337 K CA 0.485 56.784 56.287 0.020 0.000 0.929 337 K CB -0.232 32.279 32.500 0.018 0.000 0.713 337 K HN -0.067 nan 8.250 nan 0.000 0.439 341 S N 1.082 116.782 115.700 0.000 0.000 2.377 341 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 341 S C 2.141 176.737 174.600 -0.007 0.000 1.042 341 S CA 2.383 60.581 58.200 -0.003 0.000 1.086 341 S CB -0.446 62.751 63.200 -0.004 0.000 0.995 341 S HN 0.109 nan 8.310 nan 0.000 0.428 342 V N 1.479 121.386 119.914 -0.012 0.000 2.332 342 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 342 V C 2.574 178.652 176.094 -0.027 0.000 1.055 342 V CA 2.396 64.684 62.300 -0.021 0.000 1.038 342 V CB -0.872 30.933 31.823 -0.030 0.000 0.651 342 V HN 0.536 nan 8.190 nan 0.000 0.450 343 E N 0.280 120.467 120.200 -0.021 0.000 2.028 343 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 343 E C 2.408 179.000 176.600 -0.013 0.000 0.988 343 E CA 1.469 57.856 56.400 -0.021 0.000 0.799 343 E CB -0.265 29.431 29.700 -0.008 0.000 0.755 343 E HN 0.697 nan 8.360 nan 0.000 0.447 344 S N 0.753 116.450 115.700 -0.005 0.000 2.402 344 S HA -0.216 4.254 4.470 -0.000 0.000 0.233 344 S C 1.331 175.931 174.600 -0.001 0.000 1.030 344 S CA 1.555 59.755 58.200 -0.002 0.000 1.003 344 S CB -0.536 62.664 63.200 0.000 0.000 0.813 344 S HN 0.239 nan 8.310 nan 0.000 0.477 345 N N 0.697 119.396 118.700 -0.002 0.000 2.370 345 N HA 0.309 5.049 4.740 -0.000 0.000 0.198 345 N C 0.881 176.392 175.510 0.001 0.000 1.156 345 N CA 0.223 53.276 53.050 0.005 0.000 0.839 345 N CB 0.151 38.646 38.487 0.013 0.000 0.989 345 N HN 0.675 nan 8.380 nan 0.000 0.468 346 G N 0.094 108.886 108.800 -0.012 0.000 2.157 346 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.239 346 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.239 346 G C 0.352 175.218 174.900 -0.057 0.000 0.982 346 G CA -0.180 44.908 45.100 -0.021 0.000 0.650 346 G HN 0.478 nan 8.290 nan 0.000 0.527 347 G N -0.682 108.072 108.800 -0.077 0.000 2.535 347 G HA2 0.639 4.599 3.960 -0.000 0.000 0.303 347 G HA3 0.639 4.599 3.960 -0.000 0.000 0.303 347 G C -0.324 174.467 174.900 -0.182 0.000 1.237 347 G CA -0.410 44.597 45.100 -0.156 0.000 0.986 347 G HN 0.331 nan 8.290 nan 0.000 0.494 348 K N -1.044 119.163 120.400 -0.322 0.000 2.208 348 K HA 0.707 5.027 4.320 -0.000 0.000 0.247 348 K C -0.426 176.121 176.600 -0.088 0.000 0.953 348 K CA -0.263 55.898 56.287 -0.210 0.000 0.837 348 K CB 2.131 34.470 32.500 -0.269 0.000 1.131 348 K HN 0.667 nan 8.250 nan 0.000 0.431 349 A N 2.884 125.713 122.820 0.015 0.000 2.356 349 A HA 0.755 5.074 4.320 -0.000 0.000 0.310 349 A C -1.289 176.355 177.584 0.100 0.000 1.075 349 A CA -0.803 51.266 52.037 0.052 0.000 0.746 349 A CB 0.231 19.241 19.000 0.018 0.000 1.221 349 A HN 0.667 nan 8.150 nan 0.000 0.443 350 L N 0.191 121.482 121.223 0.113 0.000 2.371 350 L HA 0.964 5.303 4.340 -0.000 0.000 0.262 350 L C -1.097 175.822 176.870 0.082 0.000 1.006 350 L CA -1.188 53.721 54.840 0.116 0.000 0.818 350 L CB 2.021 44.166 42.059 0.143 0.000 1.354 350 L HN 0.271 nan 8.230 nan 0.000 0.415 351 V N 2.882 122.868 119.914 0.121 0.000 2.398 351 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 351 V C 0.134 176.309 176.094 0.135 0.000 1.026 351 V CA -0.362 62.011 62.300 0.122 0.000 0.868 351 V CB 1.459 33.405 31.823 0.205 0.000 0.982 351 V HN 0.558 nan 8.190 nan 0.000 0.443 352 L N 3.399 124.678 121.223 0.094 0.000 2.275 352 L HA 0.407 4.746 4.340 -0.000 0.000 0.288 352 L C 0.746 177.687 176.870 0.119 0.000 1.046 352 L CA -0.119 54.764 54.840 0.072 0.000 0.805 352 L CB 1.710 43.773 42.059 0.006 0.000 1.193 352 L HN 0.664 nan 8.230 nan 0.000 0.426 353 S N 1.016 116.788 115.700 0.119 0.000 2.509 353 S HA 0.002 4.472 4.470 -0.000 0.000 0.287 353 S C 1.365 176.036 174.600 0.118 0.000 1.248 353 S CA -0.395 57.927 58.200 0.203 0.000 1.089 353 S CB 0.372 63.714 63.200 0.236 0.000 0.900 353 S HN 0.763 nan 8.310 nan 0.000 0.496 354 T N 3.728 118.384 114.554 0.171 0.000 3.160 354 T HA 0.076 4.425 4.350 -0.000 0.000 0.257 354 T C 1.358 176.025 174.700 -0.055 0.000 1.147 354 T CA 0.361 62.513 62.100 0.087 0.000 1.064 354 T CB -0.327 68.645 68.868 0.173 0.000 0.949 354 T HN 0.634 nan 8.240 nan 0.000 0.526 355 L N 0.321 121.426 121.223 -0.197 0.000 2.610 355 L HA 0.223 4.562 4.340 -0.000 0.000 0.232 355 L C 0.821 177.254 176.870 -0.728 0.000 1.149 355 L CA 0.387 54.925 54.840 -0.503 0.000 0.872 355 L CB -0.506 41.131 42.059 -0.704 0.000 0.992 355 L HN 0.410 nan 8.230 nan 0.000 0.447 356 H N -2.426 116.565 119.070 -0.132 0.000 2.977 356 H HA 0.173 4.729 4.556 -0.001 0.000 0.350 356 H C 0.798 176.049 175.328 -0.128 0.000 1.238 356 H CA 0.077 56.032 56.048 -0.154 0.000 1.124 356 H CB 1.594 31.186 29.762 -0.284 0.000 1.866 356 H HN -0.162 nan 8.280 nan 0.000 0.550 357 S N 0.356 116.076 115.700 0.033 0.000 2.382 357 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 357 S C 1.896 176.481 174.600 -0.024 0.000 1.027 357 S CA 0.891 59.087 58.200 -0.007 0.000 0.991 357 S CB -0.366 62.832 63.200 -0.003 0.000 0.823 357 S HN 0.495 nan 8.310 nan 0.000 0.469 358 L N 1.308 122.502 121.223 -0.048 0.000 2.046 358 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 358 L C 3.008 179.852 176.870 -0.043 0.000 1.077 358 L CA 1.335 56.143 54.840 -0.053 0.000 0.747 358 L CB -1.231 40.779 42.059 -0.081 0.000 0.896 358 L HN 0.553 nan 8.230 nan 0.000 0.432 359 G N -0.556 108.222 108.800 -0.036 0.000 2.394 359 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 359 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 359 G C 1.378 176.278 174.900 -0.000 0.000 1.165 359 G CA 0.389 45.486 45.100 -0.005 0.000 0.784 359 G HN 0.349 nan 8.290 nan 0.000 0.535 360 E N 0.417 120.612 120.200 -0.008 0.000 2.070 360 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 360 E C 2.398 178.991 176.600 -0.012 0.000 1.004 360 E CA 1.350 57.745 56.400 -0.008 0.000 0.805 360 E CB -0.096 29.593 29.700 -0.019 0.000 0.744 360 E HN 0.557 nan 8.360 nan 0.000 0.451 361 E N 0.205 120.393 120.200 -0.020 0.000 2.031 361 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 361 E C 2.131 178.709 176.600 -0.037 0.000 0.994 361 E CA 0.816 57.201 56.400 -0.025 0.000 0.800 361 E CB -0.108 29.581 29.700 -0.018 0.000 0.752 361 E HN 0.099 nan 8.360 nan 0.000 0.447 362 L N 1.689 122.886 121.223 -0.044 0.000 2.042 362 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 362 L C 1.548 178.395 176.870 -0.038 0.000 1.076 362 L CA 1.948 56.746 54.840 -0.069 0.000 0.749 362 L CB -0.437 41.566 42.059 -0.093 0.000 0.893 362 L HN -0.001 nan 8.230 nan 0.000 0.432 363 D N -0.863 119.531 120.400 -0.009 0.000 2.190 363 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 363 D C 2.140 178.447 176.300 0.011 0.000 0.992 363 D CA 1.277 55.286 54.000 0.016 0.000 0.854 363 D CB -0.009 40.809 40.800 0.030 0.000 0.936 363 D HN 0.558 nan 8.370 nan 0.000 0.462 364 Q N -0.893 118.900 119.800 -0.012 0.000 2.435 364 Q HA 0.066 4.405 4.340 -0.000 0.000 0.207 364 Q C 0.881 176.860 176.000 -0.035 0.000 0.956 364 Q CA 0.421 56.214 55.803 -0.016 0.000 0.917 364 Q CB 0.347 29.068 28.738 -0.029 0.000 0.997 364 Q HN 0.333 nan 8.270 nan 0.000 0.497 365 L N 0.623 121.805 121.223 -0.068 0.000 3.062 365 L HA 0.157 4.497 4.340 -0.000 0.000 0.255 365 L C 0.317 177.238 176.870 0.084 0.000 1.274 365 L CA 0.320 55.087 54.840 -0.121 0.000 1.047 365 L CB 0.122 41.936 42.059 -0.409 0.000 1.402 365 L HN 0.264 nan 8.230 nan 0.000 0.550 366 T N -4.754 109.854 114.554 0.090 0.000 6.424 366 T HA -0.246 4.104 4.350 -0.000 0.000 0.279 366 T C 1.236 175.994 174.700 0.097 0.000 2.176 366 T CA 1.078 63.251 62.100 0.120 0.000 3.628 366 T CB -1.757 67.218 68.868 0.178 0.000 1.165 366 T HN 0.987 nan 8.240 nan 0.000 1.080 367 G N 0.921 109.752 108.800 0.051 0.000 2.195 367 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 367 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 367 G C 0.033 174.914 174.900 -0.032 0.000 0.984 367 G CA 0.309 45.425 45.100 0.027 0.000 0.633 367 G HN 1.620 nan 8.290 nan 0.000 0.525 368 I N 0.442 120.988 120.570 -0.040 0.000 2.569 368 I HA 0.717 4.887 4.170 -0.000 0.000 0.290 368 I C -0.324 175.770 176.117 -0.038 0.000 1.088 368 I CA -0.261 60.955 61.300 -0.140 0.000 1.047 368 I CB 1.760 39.549 38.000 -0.352 0.000 1.237 368 I HN 0.659 nan 8.210 nan 0.000 0.421 369 A N 5.728 128.490 122.820 -0.097 0.000 2.602 369 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 369 A C -1.479 176.081 177.584 -0.040 0.000 1.114 369 A CA -0.459 51.557 52.037 -0.035 0.000 0.683 369 A CB 1.374 20.150 19.000 -0.374 0.000 1.281 369 A HN 0.995 nan 8.150 nan 0.000 0.416 370 C N -0.508 118.886 119.300 0.158 0.000 3.170 370 C HA 0.833 5.293 4.460 -0.000 0.000 0.319 370 C C -0.955 174.264 174.990 0.383 0.000 1.260 370 C CA -0.778 58.357 59.018 0.195 0.000 1.374 370 C CB 0.006 27.842 27.740 0.160 0.000 1.739 370 C HN 0.815 nan 8.230 nan 0.000 0.479 371 I N 2.410 123.173 120.570 0.321 0.000 2.377 371 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 371 I C -0.119 176.077 176.117 0.132 0.000 0.987 371 I CA -0.465 61.005 61.300 0.283 0.000 1.185 371 I CB 1.332 39.544 38.000 0.352 0.000 1.341 371 I HN 0.559 nan 8.210 nan 0.000 0.455 372 L N 5.640 126.871 121.223 0.014 0.000 2.375 372 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 372 L C 1.153 177.917 176.870 -0.176 0.000 1.058 372 L CA -0.744 54.029 54.840 -0.112 0.000 0.803 372 L CB 1.173 43.151 42.059 -0.134 0.000 1.212 372 L HN 0.599 nan 8.230 nan 0.000 0.451 373 K N 0.872 121.096 120.400 -0.294 0.000 2.296 373 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 373 K C -0.916 175.688 176.600 0.008 0.000 1.048 373 K CA 0.990 57.210 56.287 -0.111 0.000 0.966 373 K CB 0.125 32.628 32.500 0.005 0.000 0.754 373 K HN 0.496 nan 8.250 nan 0.000 0.466 374 Y N -2.411 117.890 120.300 0.003 0.000 2.558 374 Y HA 0.355 4.905 4.550 -0.000 0.000 0.333 374 Y C -3.163 172.737 175.900 0.001 0.000 1.125 374 Y CA -3.709 54.389 58.100 -0.003 0.000 1.039 374 Y CB 0.118 38.577 38.460 -0.001 0.000 1.331 374 Y HN -0.229 nan 8.280 nan 0.000 0.456 375 P HA 0.118 nan 4.420 nan 0.000 0.265 375 P C -0.868 176.522 177.300 0.149 0.000 1.187 375 P CA 0.345 63.519 63.100 0.123 0.000 0.766 375 P CB 1.270 33.035 31.700 0.109 0.000 0.820 376 L N 4.479 125.776 121.223 0.123 0.000 2.491 376 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 376 L C -2.576 174.332 176.870 0.064 0.000 0.971 376 L CA -2.053 52.788 54.840 0.003 0.000 0.857 376 L CB 2.855 44.815 42.059 -0.164 0.000 1.226 376 L HN 0.157 nan 8.230 nan 0.000 0.408 377 P HA 0.298 nan 4.420 nan 0.000 0.282 377 P C -0.783 176.499 177.300 -0.031 0.000 1.259 377 P CA -0.122 63.042 63.100 0.107 0.000 0.826 377 P CB 0.661 32.406 31.700 0.076 0.000 1.064 378 D N -0.274 120.160 120.400 0.055 0.000 2.837 378 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 378 D C 0.783 176.936 176.300 -0.246 0.000 1.152 378 D CA 0.394 54.373 54.000 -0.035 0.000 0.736 378 D CB -1.271 39.518 40.800 -0.018 0.000 1.084 378 D HN 0.369 nan 8.370 nan 0.000 0.429 379 L N 0.537 121.353 121.223 -0.679 0.000 2.353 379 L HA -0.165 4.174 4.340 -0.000 0.000 0.220 379 L C 2.396 178.991 176.870 -0.458 0.000 1.133 379 L CA 1.668 56.049 54.840 -0.766 0.000 0.798 379 L CB -0.208 40.965 42.059 -1.475 0.000 0.922 379 L HN 0.165 nan 8.230 nan 0.000 0.445 380 D N -1.260 118.967 120.400 -0.288 0.000 2.301 380 D HA -0.071 4.569 4.640 -0.000 0.000 0.206 380 D C 0.769 177.050 176.300 -0.031 0.000 0.979 380 D CA 0.078 54.041 54.000 -0.061 0.000 0.874 380 D CB -0.114 40.753 40.800 0.112 0.000 0.968 380 D HN 0.197 nan 8.370 nan 0.000 0.510 381 E N 1.126 121.309 120.200 -0.029 0.000 2.398 381 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 381 E C -0.460 176.125 176.600 -0.026 0.000 1.046 381 E CA 0.038 56.431 56.400 -0.012 0.000 0.908 381 E CB 0.800 30.499 29.700 -0.001 0.000 0.963 381 E HN 0.172 nan 8.360 nan 0.000 0.431 382 D N 0.000 120.393 120.400 -0.011 0.000 6.856 382 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 382 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 382 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 382 D HN 0.000 nan 8.370 nan 0.000 0.683