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 2gyi_1_A DATA FIRST_RESID 2 DATA SEQUENCE YQPTPEDRFT FGLWTVGWQG RDPFGDATRP ALDPVETVQR LAELGAHGVT DATA SEQUENCE FHDDDLIPFG SSDTERESHI KRFRQALDAT GMTVPMATTN LFTHPVFKDG DATA SEQUENCE GFTANDRDVR RYALRKTIRN IDLAVELGAK TYVAWGGREG AESGAAKDVR DATA SEQUENCE VALDRMKEAF DLLGEYVTSQ GYDTRFAIEP KPNEPRGDIL LPTVGHALAF DATA SEQUENCE IERLERPELY GVNPEVGHEQ MAGLNFPHGI AQALWAGKLF HIDLNGQSGI DATA SEQUENCE KYDQDLRFGA GDLRAAFWLV DLLESAGYEG PRHFDFKPPR TEDIDGVWAS DATA SEQUENCE AAGCMRNYLI LKERAAAFRA DPEVQEALRA SRLDELAQPT AADGVQELLA DATA SEQUENCE DRTAFEDFDV DAAAARGMAF ERLDQLAMDH LLGAR 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.953 175.900 0.089 0.000 1.272 2 Y CA 0.000 58.149 58.100 0.081 0.000 1.940 2 Y CB 0.000 38.507 38.460 0.079 0.000 1.050 3 Q N 3.491 123.394 119.800 0.171 0.000 2.290 3 Q HA 0.550 4.895 4.340 0.008 0.000 0.259 3 Q C -2.389 173.714 176.000 0.171 0.000 0.941 3 Q CA -2.096 53.795 55.803 0.146 0.000 0.912 3 Q CB 1.458 30.248 28.738 0.088 0.000 1.244 3 Q HN 0.153 nan 8.270 nan 0.000 0.441 4 P HA 0.261 nan 4.420 nan 0.000 0.274 4 P C -0.749 176.659 177.300 0.180 0.000 1.237 4 P CA -0.370 62.890 63.100 0.266 0.000 0.793 4 P CB 1.493 33.440 31.700 0.411 0.000 0.977 5 T N -0.677 113.966 114.554 0.147 0.000 2.787 5 T HA 0.414 4.769 4.350 0.008 0.000 0.297 5 T C -2.265 172.481 174.700 0.077 0.000 1.221 5 T CA -1.790 60.368 62.100 0.098 0.000 1.006 5 T CB 0.988 69.890 68.868 0.056 0.000 1.328 5 T HN 0.005 nan 8.240 nan 0.000 0.509 6 P HA -0.041 nan 4.420 nan 0.000 0.221 6 P C 0.993 178.268 177.300 -0.042 0.000 1.145 6 P CA 0.987 64.147 63.100 0.101 0.000 0.795 6 P CB -0.013 31.777 31.700 0.151 0.000 0.775 7 E N -0.559 119.602 120.200 -0.066 0.000 2.265 7 E HA -0.176 4.179 4.350 0.008 0.000 0.196 7 E C 0.914 177.365 176.600 -0.248 0.000 0.996 7 E CA 0.892 57.215 56.400 -0.130 0.000 0.832 7 E CB -0.779 28.878 29.700 -0.070 0.000 0.756 7 E HN 0.317 nan 8.360 nan 0.000 0.491 8 D N 1.537 121.750 120.400 -0.311 0.000 2.355 8 D HA -0.043 4.602 4.640 0.008 0.000 0.218 8 D C 0.094 175.866 176.300 -0.880 0.000 1.004 8 D CA 0.344 53.973 54.000 -0.617 0.000 0.880 8 D CB -0.083 40.292 40.800 -0.708 0.000 0.911 8 D HN 0.248 nan 8.370 nan 0.000 0.528 9 R N 0.216 120.332 120.500 -0.641 0.000 3.225 9 R HA -0.212 4.133 4.340 0.008 0.000 0.245 9 R C -0.995 175.107 176.300 -0.329 0.000 0.928 9 R CA 0.394 56.102 56.100 -0.654 0.000 0.632 9 R CB -3.047 26.839 30.300 -0.690 0.000 1.038 9 R HN -0.017 nan 8.270 nan 0.000 0.461 10 F N 1.202 121.118 119.950 -0.057 0.000 2.405 10 F HA 0.421 4.952 4.527 0.007 0.000 0.355 10 F C 1.346 177.211 175.800 0.107 0.000 1.121 10 F CA -0.252 57.730 58.000 -0.029 0.000 1.112 10 F CB 1.674 40.764 39.000 0.150 0.000 1.126 10 F HN 0.273 nan 8.300 nan 0.000 0.481 11 T N -0.196 114.440 114.554 0.137 0.000 2.907 11 T HA 0.855 5.210 4.350 0.008 0.000 0.290 11 T C -1.157 173.506 174.700 -0.061 0.000 1.066 11 T CA -0.834 61.400 62.100 0.223 0.000 1.012 11 T CB 2.020 71.078 68.868 0.317 0.000 1.184 11 T HN 0.152 nan 8.240 nan 0.000 0.522 12 F N -0.490 119.509 119.950 0.082 0.000 2.605 12 F HA 0.580 5.113 4.527 0.011 0.000 0.320 12 F C 0.675 176.387 175.800 -0.145 0.000 1.159 12 F CA -0.911 57.013 58.000 -0.126 0.000 0.999 12 F CB 1.777 40.820 39.000 0.071 0.000 1.258 12 F HN 1.070 nan 8.300 nan 0.000 0.464 13 G N 2.726 111.307 108.800 -0.365 0.000 2.491 13 G HA2 0.289 4.254 3.960 0.008 0.000 0.238 13 G HA3 0.289 4.254 3.960 0.008 0.000 0.238 13 G C 0.963 175.667 174.900 -0.325 0.000 1.277 13 G CA -0.487 44.184 45.100 -0.715 0.000 0.851 13 G HN 0.843 nan 8.290 nan 0.000 0.573 14 L N 0.667 121.950 121.223 0.101 0.000 2.129 14 L HA -0.150 4.195 4.340 0.008 0.000 0.212 14 L C 2.604 179.609 176.870 0.226 0.000 1.087 14 L CA 1.884 56.856 54.840 0.220 0.000 0.757 14 L CB -0.341 41.907 42.059 0.315 0.000 0.896 14 L HN 0.955 nan 8.230 nan 0.000 0.434 15 W N -0.101 121.359 121.300 0.266 0.000 2.525 15 W HA -0.100 4.565 4.660 0.007 0.000 0.259 15 W C 2.339 178.944 176.519 0.144 0.000 1.253 15 W CA 1.009 58.489 57.345 0.225 0.000 1.262 15 W CB -1.272 28.354 29.460 0.277 0.000 1.122 15 W HN 0.105 nan 8.180 nan 0.000 0.607 16 T N -0.065 114.296 114.554 -0.321 0.000 2.739 16 T HA -0.188 4.167 4.350 0.008 0.000 0.246 16 T C 1.857 176.372 174.700 -0.308 0.000 1.058 16 T CA 2.217 64.098 62.100 -0.365 0.000 1.184 16 T CB -1.213 67.425 68.868 -0.384 0.000 0.887 16 T HN 0.324 nan 8.240 nan 0.000 0.408 17 V N 0.156 119.943 119.914 -0.211 0.000 2.913 17 V HA 0.279 4.405 4.120 0.008 0.000 0.260 17 V C 2.523 178.534 176.094 -0.139 0.000 1.098 17 V CA 1.350 63.518 62.300 -0.221 0.000 1.121 17 V CB -1.657 30.043 31.823 -0.205 0.000 0.714 17 V HN 0.653 nan 8.190 nan 0.000 0.487 18 G N -1.222 107.576 108.800 -0.003 0.000 3.088 18 G HA2 -0.052 3.913 3.960 0.008 0.000 0.212 18 G HA3 -0.052 3.913 3.960 0.008 0.000 0.212 18 G C 0.181 175.165 174.900 0.140 0.000 1.173 18 G CA -0.460 44.681 45.100 0.069 0.000 0.779 18 G HN 0.625 nan 8.290 nan 0.000 0.540 19 W N 1.715 122.978 121.300 -0.062 0.000 2.381 19 W HA 0.253 4.920 4.660 0.011 0.000 0.321 19 W C 1.076 177.569 176.519 -0.044 0.000 1.407 19 W CA -0.416 56.911 57.345 -0.030 0.000 1.274 19 W CB 0.645 30.066 29.460 -0.065 0.000 1.310 19 W HN 0.178 nan 8.180 nan 0.000 0.551 20 Q N 4.234 123.763 119.800 -0.452 0.000 2.444 20 Q HA 0.122 4.467 4.340 0.008 0.000 0.206 20 Q C 1.685 177.216 176.000 -0.781 0.000 0.948 20 Q CA 0.725 56.245 55.803 -0.471 0.000 0.946 20 Q CB 0.175 28.751 28.738 -0.269 0.000 1.027 20 Q HN 0.985 nan 8.270 nan 0.000 0.513 21 G N 2.360 110.115 108.800 -1.741 0.000 2.143 21 G HA2 -0.315 3.650 3.960 0.008 0.000 0.249 21 G HA3 -0.315 3.650 3.960 0.008 0.000 0.249 21 G C -0.052 174.336 174.900 -0.854 0.000 0.981 21 G CA 0.122 44.135 45.100 -1.811 0.000 0.665 21 G HN 0.420 nan 8.290 nan 0.000 0.528 22 R N 0.267 120.446 120.500 -0.535 0.000 2.389 22 R HA 0.569 4.914 4.340 0.008 0.000 0.295 22 R C 0.106 176.446 176.300 0.065 0.000 1.075 22 R CA 0.168 56.171 56.100 -0.163 0.000 1.005 22 R CB 0.736 30.975 30.300 -0.102 0.000 0.987 22 R HN 0.350 nan 8.270 nan 0.000 0.452 23 D N 3.139 123.605 120.400 0.111 0.000 2.668 23 D HA 0.344 4.989 4.640 0.008 0.000 0.249 23 D C -1.779 174.559 176.300 0.063 0.000 1.150 23 D CA -1.991 52.127 54.000 0.196 0.000 1.090 23 D CB -0.204 40.742 40.800 0.244 0.000 1.244 23 D HN 0.213 nan 8.370 nan 0.000 0.636 24 P HA 0.043 nan 4.420 nan 0.000 0.216 24 P C 0.239 177.307 177.300 -0.386 0.000 1.150 24 P CA 1.127 64.076 63.100 -0.251 0.000 0.837 24 P CB -0.006 31.477 31.700 -0.362 0.000 0.786 25 F N -1.412 118.523 119.950 -0.025 0.000 2.772 25 F HA 0.476 5.008 4.527 0.008 0.000 0.302 25 F C 0.983 176.769 175.800 -0.024 0.000 1.136 25 F CA -0.398 57.586 58.000 -0.027 0.000 1.322 25 F CB 0.608 39.586 39.000 -0.037 0.000 0.967 25 F HN -0.193 nan 8.300 nan 0.000 0.513 26 G N -0.476 108.378 108.800 0.090 0.000 2.731 26 G HA2 0.370 4.335 3.960 0.008 0.000 0.298 26 G HA3 0.370 4.335 3.960 0.008 0.000 0.298 26 G C -1.513 173.382 174.900 -0.009 0.000 1.424 26 G CA -0.609 44.520 45.100 0.048 0.000 1.029 26 G HN -0.198 nan 8.290 nan 0.000 0.518 27 D N 0.627 121.011 120.400 -0.026 0.000 2.344 27 D HA 0.464 5.109 4.640 0.008 0.000 0.244 27 D C 0.955 177.195 176.300 -0.101 0.000 1.134 27 D CA 0.264 54.232 54.000 -0.054 0.000 0.930 27 D CB 1.620 42.394 40.800 -0.044 0.000 1.175 27 D HN 0.607 nan 8.370 nan 0.000 0.437 28 A N 0.572 123.315 122.820 -0.129 0.000 2.546 28 A HA 0.192 4.517 4.320 0.008 0.000 0.243 28 A C 1.192 178.676 177.584 -0.167 0.000 1.063 28 A CA 0.192 52.110 52.037 -0.198 0.000 0.757 28 A CB -0.093 18.799 19.000 -0.180 0.000 0.991 28 A HN 0.593 nan 8.150 nan 0.000 0.503 29 T N 0.098 114.527 114.554 -0.209 0.000 3.086 29 T HA 0.292 4.647 4.350 0.008 0.000 0.250 29 T C 0.615 175.231 174.700 -0.140 0.000 1.074 29 T CA 0.076 62.086 62.100 -0.149 0.000 0.988 29 T CB -0.073 68.712 68.868 -0.139 0.000 0.988 29 T HN 0.663 nan 8.240 nan 0.000 0.530 30 R N 1.560 121.958 120.500 -0.170 0.000 2.725 30 R HA 0.505 4.850 4.340 0.008 0.000 0.277 30 R C -3.003 173.234 176.300 -0.103 0.000 0.987 30 R CA -2.355 53.667 56.100 -0.130 0.000 0.901 30 R CB 1.622 31.830 30.300 -0.153 0.000 1.207 30 R HN 0.107 nan 8.270 nan 0.000 0.463 31 P HA 0.055 nan 4.420 nan 0.000 0.271 31 P C -0.656 176.632 177.300 -0.021 0.000 1.218 31 P CA -0.163 62.918 63.100 -0.031 0.000 0.780 31 P CB 0.723 32.418 31.700 -0.009 0.000 0.901 32 A N 3.504 126.324 122.820 -0.001 0.000 2.425 32 A HA 0.284 4.609 4.320 0.008 0.000 0.242 32 A C 0.315 177.925 177.584 0.044 0.000 1.077 32 A CA -0.281 51.769 52.037 0.022 0.000 0.781 32 A CB -0.341 18.683 19.000 0.039 0.000 1.020 32 A HN 0.570 nan 8.150 nan 0.000 0.494 33 L N 1.525 122.787 121.223 0.065 0.000 2.307 33 L HA 0.222 4.567 4.340 0.008 0.000 0.282 33 L C 0.256 177.194 176.870 0.113 0.000 1.051 33 L CA -0.818 54.079 54.840 0.096 0.000 0.804 33 L CB 1.213 43.341 42.059 0.115 0.000 1.197 33 L HN 0.743 nan 8.230 nan 0.000 0.431 34 D N 4.406 124.877 120.400 0.119 0.000 2.493 34 D HA 0.013 4.658 4.640 0.008 0.000 0.240 34 D C -1.637 174.755 176.300 0.153 0.000 1.142 34 D CA -1.300 52.777 54.000 0.127 0.000 0.872 34 D CB 1.711 42.581 40.800 0.117 0.000 1.173 34 D HN 0.234 nan 8.370 nan 0.000 0.467 35 P HA -0.182 nan 4.420 nan 0.000 0.216 35 P C 1.614 179.070 177.300 0.260 0.000 1.157 35 P CA 0.684 63.903 63.100 0.199 0.000 0.880 35 P CB 0.223 31.994 31.700 0.119 0.000 0.791 36 V N -0.046 120.005 119.914 0.228 0.000 2.392 36 V HA -0.258 3.867 4.120 0.008 0.000 0.249 36 V C 2.580 178.747 176.094 0.122 0.000 1.059 36 V CA 2.244 64.651 62.300 0.178 0.000 1.051 36 V CB -1.206 30.700 31.823 0.138 0.000 0.658 36 V HN 0.186 nan 8.190 nan 0.000 0.455 37 E N 0.393 120.668 120.200 0.124 0.000 2.051 37 E HA -0.199 4.156 4.350 0.008 0.000 0.192 37 E C 2.168 178.842 176.600 0.123 0.000 0.991 37 E CA 2.095 58.558 56.400 0.106 0.000 0.799 37 E CB -0.458 29.322 29.700 0.133 0.000 0.748 37 E HN 0.538 nan 8.360 nan 0.000 0.449 38 T N 0.509 115.183 114.554 0.200 0.000 2.720 38 T HA -0.170 4.185 4.350 0.008 0.000 0.268 38 T C 1.917 176.708 174.700 0.152 0.000 1.037 38 T CA 1.797 64.041 62.100 0.241 0.000 1.144 38 T CB -0.479 68.547 68.868 0.263 0.000 0.864 38 T HN 0.318 nan 8.240 nan 0.000 0.444 39 V N 0.156 120.158 119.914 0.146 0.000 2.626 39 V HA -0.134 3.991 4.120 0.008 0.000 0.252 39 V C 2.122 178.224 176.094 0.013 0.000 1.067 39 V CA 1.416 63.768 62.300 0.086 0.000 1.081 39 V CB -0.803 31.035 31.823 0.026 0.000 0.686 39 V HN 0.424 nan 8.190 nan 0.000 0.468 40 Q N -0.044 119.751 119.800 -0.008 0.000 2.046 40 Q HA -0.086 4.259 4.340 0.008 0.000 0.200 40 Q C 2.577 178.497 176.000 -0.133 0.000 0.975 40 Q CA 1.846 57.614 55.803 -0.059 0.000 0.836 40 Q CB -0.152 28.552 28.738 -0.057 0.000 0.896 40 Q HN 0.601 nan 8.270 nan 0.000 0.428 41 R N 0.310 120.679 120.500 -0.219 0.000 2.092 41 R HA -0.047 4.298 4.340 0.008 0.000 0.231 41 R C 2.261 178.341 176.300 -0.366 0.000 1.119 41 R CA 0.839 56.650 56.100 -0.483 0.000 0.970 41 R CB -0.400 29.276 30.300 -1.041 0.000 0.864 41 R HN 0.302 nan 8.270 nan 0.000 0.440 42 L N 0.413 121.532 121.223 -0.173 0.000 2.217 42 L HA -0.056 4.289 4.340 0.008 0.000 0.211 42 L C 2.629 179.489 176.870 -0.018 0.000 1.107 42 L CA 0.854 55.642 54.840 -0.087 0.000 0.783 42 L CB -0.514 41.539 42.059 -0.010 0.000 0.919 42 L HN 0.160 nan 8.230 nan 0.000 0.442 43 A N 0.197 123.004 122.820 -0.022 0.000 1.873 43 A HA -0.205 4.120 4.320 0.008 0.000 0.215 43 A C 2.121 179.692 177.584 -0.020 0.000 1.186 43 A CA 1.463 53.500 52.037 -0.000 0.000 0.616 43 A CB -0.387 18.602 19.000 -0.017 0.000 0.823 43 A HN 0.422 nan 8.150 nan 0.000 0.442 44 E N -0.252 119.904 120.200 -0.075 0.000 2.204 44 E HA -0.140 4.215 4.350 0.008 0.000 0.195 44 E C 1.559 178.121 176.600 -0.063 0.000 0.990 44 E CA 1.063 57.414 56.400 -0.082 0.000 0.821 44 E CB -0.275 29.342 29.700 -0.139 0.000 0.750 44 E HN 0.628 nan 8.360 nan 0.000 0.477 45 L N -0.875 120.307 121.223 -0.068 0.000 2.554 45 L HA 0.134 4.480 4.340 0.008 0.000 0.226 45 L C 1.457 178.363 176.870 0.060 0.000 1.137 45 L CA 0.556 55.383 54.840 -0.021 0.000 0.863 45 L CB 0.314 42.344 42.059 -0.047 0.000 0.985 45 L HN 0.279 nan 8.230 nan 0.000 0.451 46 G N -0.834 108.017 108.800 0.085 0.000 2.175 46 G HA2 -0.143 3.822 3.960 0.008 0.000 0.182 46 G HA3 -0.143 3.822 3.960 0.008 0.000 0.182 46 G C 0.357 175.394 174.900 0.228 0.000 1.003 46 G CA -0.266 44.920 45.100 0.144 0.000 0.666 46 G HN 0.421 nan 8.290 nan 0.000 0.506 47 A N -0.461 122.507 122.820 0.246 0.000 2.429 47 A HA 0.576 4.901 4.320 0.008 0.000 0.242 47 A C 1.027 178.790 177.584 0.297 0.000 1.088 47 A CA 1.300 53.553 52.037 0.358 0.000 0.784 47 A CB 0.300 19.526 19.000 0.375 0.000 1.038 47 A HN 0.838 nan 8.150 nan 0.000 0.501 48 H N -0.342 118.853 119.070 0.207 0.000 2.399 48 H HA 0.378 4.939 4.556 0.008 0.000 0.300 48 H C 0.889 176.291 175.328 0.122 0.000 1.048 48 H CA 1.474 57.593 56.048 0.118 0.000 1.370 48 H CB 0.256 30.064 29.762 0.077 0.000 1.428 48 H HN 1.010 nan 8.280 nan 0.000 0.534 49 G N -1.063 107.833 108.800 0.161 0.000 2.342 49 G HA2 0.412 4.377 3.960 0.008 0.000 0.297 49 G HA3 0.412 4.377 3.960 0.008 0.000 0.297 49 G C -1.462 173.571 174.900 0.222 0.000 1.313 49 G CA -0.298 44.850 45.100 0.081 0.000 0.830 49 G HN 0.563 nan 8.290 nan 0.000 0.506 50 V N -2.076 117.980 119.914 0.237 0.000 3.046 50 V HA 0.990 5.115 4.120 0.008 0.000 0.316 50 V C 0.279 176.615 176.094 0.404 0.000 1.104 50 V CA 0.243 62.748 62.300 0.343 0.000 1.006 50 V CB 1.377 33.429 31.823 0.383 0.000 1.058 50 V HN 1.744 nan 8.190 nan 0.000 0.440 51 T N 0.011 114.816 114.554 0.418 0.000 2.910 51 T HA 0.940 5.295 4.350 0.008 0.000 0.287 51 T C -0.734 174.311 174.700 0.575 0.000 1.050 51 T CA -0.428 61.932 62.100 0.433 0.000 1.011 51 T CB 1.908 70.962 68.868 0.311 0.000 1.195 51 T HN 1.919 nan 8.240 nan 0.000 0.540 52 F N -1.907 118.263 119.950 0.367 0.000 2.741 52 F HA 0.738 5.272 4.527 0.012 0.000 0.313 52 F C -1.430 174.468 175.800 0.163 0.000 1.153 52 F CA -1.426 56.805 58.000 0.385 0.000 0.931 52 F CB 0.532 39.618 39.000 0.144 0.000 1.335 52 F HN 0.725 nan 8.300 nan 0.000 0.460 53 H N 1.012 120.224 119.070 0.237 0.000 2.479 53 H HA 0.285 4.846 4.556 0.008 0.000 0.335 53 H C 0.345 175.815 175.328 0.237 0.000 1.142 53 H CA 0.230 56.275 56.048 -0.005 0.000 1.234 53 H CB 1.238 30.976 29.762 -0.041 0.000 1.503 53 H HN 0.669 nan 8.280 nan 0.000 0.510 54 D N 0.958 121.506 120.400 0.245 0.000 2.154 54 D HA -0.250 4.395 4.640 0.008 0.000 0.190 54 D C 0.589 177.017 176.300 0.215 0.000 1.003 54 D CA 1.698 55.877 54.000 0.297 0.000 0.849 54 D CB -0.219 40.667 40.800 0.143 0.000 0.942 54 D HN 0.553 nan 8.370 nan 0.000 0.446 55 D N 0.029 120.526 120.400 0.162 0.000 2.363 55 D HA -0.042 4.604 4.640 0.008 0.000 0.226 55 D C 1.048 177.434 176.300 0.143 0.000 1.020 55 D CA 0.368 54.448 54.000 0.132 0.000 0.892 55 D CB -0.072 40.826 40.800 0.164 0.000 0.900 55 D HN 0.274 nan 8.370 nan 0.000 0.531 56 D N 0.192 120.727 120.400 0.225 0.000 2.137 56 D HA -0.073 4.572 4.640 0.008 0.000 0.202 56 D C 1.981 178.332 176.300 0.085 0.000 0.970 56 D CA 0.354 54.495 54.000 0.235 0.000 0.837 56 D CB 0.143 41.200 40.800 0.429 0.000 0.981 56 D HN 0.176 nan 8.370 nan 0.000 0.475 57 L N -0.192 121.034 121.223 0.006 0.000 2.298 57 L HA 0.264 4.609 4.340 0.008 0.000 0.209 57 L C 0.192 176.927 176.870 -0.226 0.000 1.084 57 L CA 0.860 55.554 54.840 -0.243 0.000 0.816 57 L CB 0.287 41.997 42.059 -0.582 0.000 0.967 57 L HN -0.197 nan 8.230 nan 0.000 0.460 58 I N 1.227 121.706 120.570 -0.152 0.000 2.411 58 I HA 0.343 4.518 4.170 0.008 0.000 0.284 58 I C -2.252 173.776 176.117 -0.148 0.000 1.012 58 I CA -1.912 59.261 61.300 -0.213 0.000 1.119 58 I CB 1.416 39.365 38.000 -0.084 0.000 1.261 58 I HN -0.035 nan 8.210 nan 0.000 0.448 59 P HA -0.077 nan 4.420 nan 0.000 0.264 59 P C -0.422 176.926 177.300 0.081 0.000 1.183 59 P CA -0.079 63.003 63.100 -0.030 0.000 0.763 59 P CB 0.244 31.916 31.700 -0.046 0.000 0.807 60 F N 3.187 123.150 119.950 0.020 0.000 2.602 60 F HA 0.304 4.836 4.527 0.007 0.000 0.385 60 F C 1.551 177.381 175.800 0.050 0.000 1.063 60 F CA 1.743 59.774 58.000 0.052 0.000 1.233 60 F CB -0.488 38.571 39.000 0.098 0.000 1.067 60 F HN 0.670 nan 8.300 nan 0.000 0.564 61 G N 2.881 111.763 108.800 0.137 0.000 2.194 61 G HA2 -0.334 3.631 3.960 0.008 0.000 0.236 61 G HA3 -0.334 3.631 3.960 0.008 0.000 0.236 61 G C 1.369 176.312 174.900 0.073 0.000 0.987 61 G CA 0.393 45.586 45.100 0.154 0.000 0.635 61 G HN 0.767 nan 8.290 nan 0.000 0.520 62 S N 0.162 115.890 115.700 0.046 0.000 2.414 62 S HA -0.038 4.437 4.470 0.008 0.000 0.241 62 S C 1.416 176.052 174.600 0.060 0.000 1.079 62 S CA 2.688 60.922 58.200 0.056 0.000 1.087 62 S CB -0.463 62.762 63.200 0.041 0.000 0.927 62 S HN 2.691 nan 8.310 nan 0.000 0.456 63 S N -0.439 115.284 115.700 0.038 0.000 3.027 63 S HA -0.145 4.330 4.470 0.008 0.000 0.857 63 S C -0.630 173.994 174.600 0.041 0.000 0.980 63 S CA 0.280 58.502 58.200 0.037 0.000 1.337 63 S CB -0.995 62.231 63.200 0.043 0.000 0.952 63 S HN 0.497 nan 8.310 nan 0.000 0.241 64 D N 1.677 122.098 120.400 0.035 0.000 2.563 64 D HA 0.254 4.899 4.640 0.008 0.000 0.237 64 D C 0.849 177.169 176.300 0.034 0.000 1.282 64 D CA 0.562 54.580 54.000 0.029 0.000 0.816 64 D CB 0.348 41.160 40.800 0.019 0.000 1.066 64 D HN 0.703 nan 8.370 nan 0.000 0.501 65 T N -0.721 113.858 114.554 0.042 0.000 2.980 65 T HA 0.020 4.375 4.350 0.008 0.000 0.252 65 T C 1.491 176.218 174.700 0.045 0.000 0.962 65 T CA -0.085 62.037 62.100 0.037 0.000 0.932 65 T CB 1.009 69.894 68.868 0.028 0.000 1.188 65 T HN -0.040 nan 8.240 nan 0.000 0.500 66 E N 2.020 122.262 120.200 0.071 0.000 2.107 66 E HA -0.011 4.344 4.350 0.008 0.000 0.191 66 E C 2.277 179.007 176.600 0.217 0.000 0.982 66 E CA 0.822 57.294 56.400 0.121 0.000 0.809 66 E CB 0.086 29.880 29.700 0.157 0.000 0.756 66 E HN 0.286 nan 8.360 nan 0.000 0.459 67 R N 0.725 121.316 120.500 0.152 0.000 2.070 67 R HA -0.217 4.128 4.340 0.008 0.000 0.233 67 R C 2.306 178.672 176.300 0.111 0.000 1.137 67 R CA 1.917 58.095 56.100 0.129 0.000 0.945 67 R CB -0.327 30.011 30.300 0.063 0.000 0.845 67 R HN 0.239 nan 8.270 nan 0.000 0.430 68 E N 0.281 120.524 120.200 0.072 0.000 2.086 68 E HA -0.256 4.099 4.350 0.008 0.000 0.200 68 E C 1.870 178.496 176.600 0.043 0.000 1.012 68 E CA 2.186 58.616 56.400 0.051 0.000 0.812 68 E CB -0.111 29.611 29.700 0.036 0.000 0.743 68 E HN 0.520 nan 8.360 nan 0.000 0.453 69 S N -0.712 115.000 115.700 0.020 0.000 2.368 69 S HA -0.193 4.282 4.470 0.008 0.000 0.224 69 S C 1.809 176.377 174.600 -0.054 0.000 1.029 69 S CA 1.444 59.617 58.200 -0.045 0.000 0.988 69 S CB -0.669 62.461 63.200 -0.118 0.000 0.838 69 S HN 0.441 nan 8.310 nan 0.000 0.462 70 H N 1.272 120.355 119.070 0.021 0.000 2.387 70 H HA 0.163 4.725 4.556 0.009 0.000 0.299 70 H C 2.001 177.343 175.328 0.024 0.000 1.090 70 H CA 1.855 57.912 56.048 0.014 0.000 1.332 70 H CB -0.309 29.446 29.762 -0.012 0.000 1.386 70 H HN 0.367 nan 8.280 nan 0.000 0.516 71 I N 1.061 121.707 120.570 0.127 0.000 2.315 71 I HA -0.262 3.913 4.170 0.008 0.000 0.248 71 I C 2.402 178.588 176.117 0.114 0.000 1.117 71 I CA 1.394 62.755 61.300 0.103 0.000 1.404 71 I CB -0.234 37.808 38.000 0.071 0.000 1.071 71 I HN 0.378 nan 8.210 nan 0.000 0.419 72 K N 1.312 121.756 120.400 0.074 0.000 2.097 72 K HA -0.141 4.184 4.320 0.008 0.000 0.205 72 K C 2.177 178.812 176.600 0.058 0.000 1.050 72 K CA 1.102 57.420 56.287 0.052 0.000 0.938 72 K CB -0.322 32.193 32.500 0.026 0.000 0.718 72 K HN 0.223 nan 8.250 nan 0.000 0.442 73 R N -0.396 120.147 120.500 0.071 0.000 2.092 73 R HA -0.049 4.296 4.340 0.008 0.000 0.231 73 R C 2.253 178.634 176.300 0.134 0.000 1.119 73 R CA 1.364 57.510 56.100 0.076 0.000 0.970 73 R CB -0.379 29.958 30.300 0.061 0.000 0.864 73 R HN 0.180 nan 8.270 nan 0.000 0.440 74 F N 1.787 121.735 119.950 -0.004 0.000 2.113 74 F HA -0.103 4.428 4.527 0.008 0.000 0.297 74 F C 2.215 178.003 175.800 -0.020 0.000 1.103 74 F CA 1.373 59.363 58.000 -0.016 0.000 1.248 74 F CB -0.123 38.840 39.000 -0.061 0.000 0.999 74 F HN -0.178 nan 8.300 nan 0.000 0.475 75 R N -0.013 120.502 120.500 0.025 0.000 2.083 75 R HA -0.223 4.122 4.340 0.008 0.000 0.237 75 R C 2.188 178.430 176.300 -0.097 0.000 1.137 75 R CA 2.114 58.171 56.100 -0.072 0.000 0.951 75 R CB -0.743 29.557 30.300 -0.001 0.000 0.851 75 R HN 0.456 nan 8.270 nan 0.000 0.434 76 Q N -0.187 119.586 119.800 -0.045 0.000 2.124 76 Q HA -0.112 4.233 4.340 0.008 0.000 0.202 76 Q C 2.150 178.111 176.000 -0.066 0.000 0.977 76 Q CA 1.572 57.350 55.803 -0.041 0.000 0.850 76 Q CB -0.133 28.596 28.738 -0.014 0.000 0.901 76 Q HN 0.369 nan 8.270 nan 0.000 0.429 77 A N 0.802 123.571 122.820 -0.083 0.000 1.930 77 A HA -0.108 4.217 4.320 0.008 0.000 0.217 77 A C 2.064 179.555 177.584 -0.155 0.000 1.175 77 A CA 0.859 52.840 52.037 -0.094 0.000 0.627 77 A CB -0.538 18.426 19.000 -0.059 0.000 0.815 77 A HN 0.259 nan 8.150 nan 0.000 0.443 78 L N -0.446 120.618 121.223 -0.265 0.000 2.046 78 L HA -0.191 4.154 4.340 0.008 0.000 0.208 78 L C 1.993 178.775 176.870 -0.147 0.000 1.077 78 L CA 1.481 56.166 54.840 -0.258 0.000 0.747 78 L CB -0.667 41.179 42.059 -0.356 0.000 0.896 78 L HN 0.309 nan 8.230 nan 0.000 0.432 79 D N 0.126 120.454 120.400 -0.120 0.000 2.178 79 D HA -0.124 4.522 4.640 0.008 0.000 0.202 79 D C 2.194 178.459 176.300 -0.059 0.000 0.974 79 D CA 1.369 55.323 54.000 -0.076 0.000 0.841 79 D CB 0.112 40.877 40.800 -0.058 0.000 0.953 79 D HN 0.318 nan 8.370 nan 0.000 0.478 80 A N 0.513 123.296 122.820 -0.061 0.000 1.930 80 A HA -0.124 4.201 4.320 0.008 0.000 0.217 80 A C 2.262 179.820 177.584 -0.044 0.000 1.175 80 A CA 2.233 54.243 52.037 -0.045 0.000 0.627 80 A CB -0.532 18.443 19.000 -0.042 0.000 0.815 80 A HN 0.356 nan 8.150 nan 0.000 0.443 81 T N -5.178 109.344 114.554 -0.054 0.000 3.040 81 T HA 0.417 4.772 4.350 0.008 0.000 0.250 81 T C 1.331 176.008 174.700 -0.038 0.000 1.058 81 T CA 1.065 63.139 62.100 -0.043 0.000 0.988 81 T CB 0.222 69.063 68.868 -0.045 0.000 0.993 81 T HN 1.688 nan 8.240 nan 0.000 0.519 82 G N 2.160 110.930 108.800 -0.050 0.000 2.160 82 G HA2 -0.221 3.744 3.960 0.008 0.000 0.251 82 G HA3 -0.221 3.744 3.960 0.008 0.000 0.251 82 G C 0.069 174.932 174.900 -0.062 0.000 1.008 82 G CA 0.161 45.233 45.100 -0.046 0.000 0.724 82 G HN 0.479 nan 8.290 nan 0.000 0.514 83 M N 1.703 121.255 119.600 -0.080 0.000 2.217 83 M HA 0.339 4.824 4.480 0.008 0.000 0.354 83 M C 1.229 177.448 176.300 -0.135 0.000 1.225 83 M CA 0.383 55.626 55.300 -0.095 0.000 1.137 83 M CB 0.530 33.085 32.600 -0.075 0.000 1.576 83 M HN 0.506 nan 8.290 nan 0.000 0.461 84 T N -0.187 114.253 114.554 -0.189 0.000 2.897 84 T HA 0.684 5.039 4.350 0.008 0.000 0.278 84 T C -0.127 174.538 174.700 -0.058 0.000 0.981 84 T CA -0.815 61.181 62.100 -0.173 0.000 0.973 84 T CB 1.520 70.190 68.868 -0.330 0.000 1.092 84 T HN 0.417 nan 8.240 nan 0.000 0.543 85 V N 2.952 122.874 119.914 0.013 0.000 2.465 85 V HA 0.310 4.435 4.120 0.008 0.000 0.263 85 V C -1.995 174.166 176.094 0.111 0.000 0.981 85 V CA -1.380 61.006 62.300 0.143 0.000 0.838 85 V CB 1.200 33.169 31.823 0.243 0.000 1.068 85 V HN 0.767 nan 8.190 nan 0.000 0.458 86 P HA 0.062 nan 4.420 nan 0.000 0.227 86 P C 0.280 177.605 177.300 0.042 0.000 1.161 86 P CA 0.825 63.974 63.100 0.082 0.000 0.788 86 P CB 0.448 32.232 31.700 0.140 0.000 0.822 87 M N -0.576 119.031 119.600 0.012 0.000 2.520 87 M HA 0.680 5.165 4.480 0.008 0.000 0.283 87 M C -2.163 173.998 176.300 -0.231 0.000 1.237 87 M CA -1.006 54.200 55.300 -0.157 0.000 0.885 87 M CB 2.388 34.766 32.600 -0.370 0.000 1.727 87 M HN -0.139 nan 8.290 nan 0.000 0.468 88 A N 1.725 124.272 122.820 -0.455 0.000 2.593 88 A HA 0.911 5.236 4.320 0.008 0.000 0.290 88 A C -1.138 175.779 177.584 -1.110 0.000 1.126 88 A CA -0.413 51.151 52.037 -0.787 0.000 0.695 88 A CB 1.952 20.491 19.000 -0.769 0.000 1.290 88 A HN 0.904 nan 8.150 nan 0.000 0.414 89 T N -0.808 113.116 114.554 -1.051 0.000 2.787 89 T HA 0.722 5.077 4.350 0.008 0.000 0.297 89 T C -0.970 173.461 174.700 -0.447 0.000 1.221 89 T CA 0.023 61.597 62.100 -0.876 0.000 1.006 89 T CB 1.640 70.092 68.868 -0.693 0.000 1.328 89 T HN 0.913 nan 8.240 nan 0.000 0.509 90 T N 2.882 117.353 114.554 -0.138 0.000 2.888 90 T HA 0.495 4.850 4.350 0.008 0.000 0.284 90 T C -0.490 174.186 174.700 -0.039 0.000 1.017 90 T CA -0.780 61.314 62.100 -0.009 0.000 1.022 90 T CB 1.106 70.005 68.868 0.052 0.000 1.013 90 T HN 0.524 nan 8.240 nan 0.000 0.465 91 N N 2.552 121.141 118.700 -0.184 0.000 2.462 91 N HA 0.244 4.989 4.740 0.008 0.000 0.242 91 N C -0.710 174.300 175.510 -0.833 0.000 1.010 91 N CA -0.365 52.283 53.050 -0.671 0.000 0.939 91 N CB 0.200 38.351 38.487 -0.560 0.000 1.127 91 N HN 0.556 nan 8.380 nan 0.000 0.509 92 L N 4.703 125.287 121.223 -1.066 0.000 3.168 92 L HA 0.305 4.651 4.340 0.008 0.000 0.277 92 L C -0.142 176.173 176.870 -0.924 0.000 1.308 92 L CA -0.206 53.769 54.840 -1.442 0.000 0.976 92 L CB -0.315 41.079 42.059 -1.108 0.000 1.383 92 L HN 0.471 nan 8.230 nan 0.000 0.572 93 F N -5.206 114.535 119.950 -0.349 0.000 2.828 93 F HA 0.215 4.746 4.527 0.007 0.000 0.368 93 F C 1.580 177.414 175.800 0.058 0.000 0.877 93 F CA -0.195 57.729 58.000 -0.127 0.000 1.071 93 F CB -0.281 38.576 39.000 -0.237 0.000 1.006 93 F HN -0.246 nan 8.300 nan 0.000 0.598 94 T N -0.546 114.128 114.554 0.200 0.000 2.809 94 T HA -0.080 4.275 4.350 0.008 0.000 0.260 94 T C 0.390 175.191 174.700 0.168 0.000 1.039 94 T CA 1.552 63.785 62.100 0.222 0.000 1.141 94 T CB -0.554 68.396 68.868 0.137 0.000 0.869 94 T HN 0.360 nan 8.240 nan 0.000 0.437 95 H N 2.892 122.066 119.070 0.173 0.000 2.764 95 H HA 0.129 4.690 4.556 0.008 0.000 0.341 95 H C -1.409 173.892 175.328 -0.046 0.000 1.072 95 H CA -1.721 54.303 56.048 -0.040 0.000 1.444 95 H CB 1.153 30.822 29.762 -0.154 0.000 1.458 95 H HN -0.080 nan 8.280 nan 0.000 0.572 96 P HA -0.244 nan 4.420 nan 0.000 0.218 96 P C 1.581 178.827 177.300 -0.090 0.000 1.146 96 P CA 0.911 63.906 63.100 -0.176 0.000 0.820 96 P CB 0.111 31.656 31.700 -0.259 0.000 0.778 97 V N -1.133 118.752 119.914 -0.047 0.000 2.688 97 V HA -0.204 3.921 4.120 0.008 0.000 0.256 97 V C 1.730 177.624 176.094 -0.334 0.000 1.084 97 V CA 1.655 63.781 62.300 -0.291 0.000 1.103 97 V CB -1.278 30.213 31.823 -0.553 0.000 0.688 97 V HN -0.103 nan 8.190 nan 0.000 0.480 98 F N 0.964 120.970 119.950 0.093 0.000 2.797 98 F HA 0.153 4.686 4.527 0.010 0.000 0.302 98 F C 2.103 177.907 175.800 0.006 0.000 1.130 98 F CA 0.484 58.508 58.000 0.040 0.000 1.387 98 F CB -0.747 38.273 39.000 0.034 0.000 1.107 98 F HN 0.315 nan 8.300 nan 0.000 0.577 99 K N -0.130 120.334 120.400 0.106 0.000 2.281 99 K HA -0.234 4.092 4.320 0.008 0.000 0.203 99 K C 0.956 177.579 176.600 0.039 0.000 1.046 99 K CA 2.098 58.418 56.287 0.055 0.000 0.938 99 K CB -0.275 32.228 32.500 0.005 0.000 0.737 99 K HN 0.182 nan 8.250 nan 0.000 0.458 100 D N 0.149 120.577 120.400 0.047 0.000 2.398 100 D HA 0.185 4.830 4.640 0.008 0.000 0.210 100 D C 0.054 176.378 176.300 0.040 0.000 1.094 100 D CA 0.662 54.681 54.000 0.032 0.000 0.839 100 D CB 0.995 41.808 40.800 0.023 0.000 0.963 100 D HN 0.460 nan 8.370 nan 0.000 0.506 101 G N -2.067 106.778 108.800 0.074 0.000 2.340 101 G HA2 0.304 4.269 3.960 0.008 0.000 0.527 101 G HA3 0.304 4.269 3.960 0.008 0.000 0.527 101 G C 0.455 175.433 174.900 0.129 0.000 1.381 101 G CA -0.289 44.837 45.100 0.043 0.000 1.001 101 G HN 0.191 nan 8.290 nan 0.000 0.626 102 G N -0.939 107.858 108.800 -0.004 0.000 2.728 102 G HA2 0.398 4.363 3.960 0.008 0.000 0.223 102 G HA3 0.398 4.363 3.960 0.008 0.000 0.223 102 G C 1.308 176.276 174.900 0.113 0.000 1.379 102 G CA 0.952 46.057 45.100 0.007 0.000 0.870 102 G HN 0.497 nan 8.290 nan 0.000 0.591 103 F N 2.185 122.109 119.950 -0.044 0.000 2.546 103 F HA 0.126 4.655 4.527 0.003 0.000 0.298 103 F C 2.229 178.015 175.800 -0.024 0.000 1.120 103 F CA 1.167 59.127 58.000 -0.066 0.000 1.456 103 F CB -0.500 38.415 39.000 -0.141 0.000 1.088 103 F HN 0.270 nan 8.300 nan 0.000 0.572 104 T N -3.373 111.278 114.554 0.162 0.000 3.399 104 T HA 0.645 5.001 4.350 0.008 0.000 0.305 104 T C 0.376 175.118 174.700 0.070 0.000 0.983 104 T CA -0.122 62.038 62.100 0.100 0.000 0.967 104 T CB -0.583 68.329 68.868 0.073 0.000 1.186 104 T HN 0.099 nan 8.240 nan 0.000 0.504 105 A N 1.733 124.604 122.820 0.085 0.000 2.466 105 A HA 0.404 4.729 4.320 0.008 0.000 0.238 105 A C 1.335 178.951 177.584 0.054 0.000 1.074 105 A CA -0.336 51.742 52.037 0.069 0.000 0.774 105 A CB 0.109 19.163 19.000 0.091 0.000 1.015 105 A HN 0.347 nan 8.150 nan 0.000 0.498 106 N N 0.673 119.395 118.700 0.037 0.000 2.309 106 N HA -0.059 4.686 4.740 0.008 0.000 0.182 106 N C -0.236 175.290 175.510 0.028 0.000 1.018 106 N CA 0.876 53.943 53.050 0.029 0.000 0.876 106 N CB -0.055 38.443 38.487 0.019 0.000 0.972 106 N HN 0.647 nan 8.380 nan 0.000 0.434 107 D N 0.653 121.070 120.400 0.028 0.000 2.343 107 D HA 0.016 4.661 4.640 0.008 0.000 0.255 107 D C 1.177 177.499 176.300 0.037 0.000 1.187 107 D CA -0.046 53.968 54.000 0.023 0.000 0.875 107 D CB 1.554 42.360 40.800 0.011 0.000 1.136 107 D HN 0.117 nan 8.370 nan 0.000 0.469 108 R N 2.483 123.002 120.500 0.031 0.000 2.083 108 R HA -0.179 4.166 4.340 0.008 0.000 0.237 108 R C 1.284 177.612 176.300 0.046 0.000 1.137 108 R CA 1.811 57.932 56.100 0.036 0.000 0.951 108 R CB 0.118 30.432 30.300 0.024 0.000 0.851 108 R HN 0.439 nan 8.270 nan 0.000 0.434 109 D N -0.469 119.952 120.400 0.035 0.000 2.310 109 D HA -0.104 4.541 4.640 0.008 0.000 0.212 109 D C 1.712 178.056 176.300 0.073 0.000 0.965 109 D CA 0.646 54.671 54.000 0.042 0.000 0.879 109 D CB -0.195 40.614 40.800 0.014 0.000 0.921 109 D HN 0.201 nan 8.370 nan 0.000 0.510 110 V N 0.554 120.511 119.914 0.071 0.000 2.649 110 V HA -0.061 4.064 4.120 0.008 0.000 0.248 110 V C 2.517 178.729 176.094 0.196 0.000 1.054 110 V CA 1.044 63.414 62.300 0.117 0.000 1.073 110 V CB -0.389 31.475 31.823 0.068 0.000 0.699 110 V HN 0.140 nan 8.190 nan 0.000 0.463 111 R N 0.040 120.630 120.500 0.151 0.000 2.148 111 R HA -0.063 4.283 4.340 0.008 0.000 0.227 111 R C 2.418 178.806 176.300 0.146 0.000 1.103 111 R CA 0.962 57.163 56.100 0.169 0.000 0.983 111 R CB -0.268 30.103 30.300 0.118 0.000 0.874 111 R HN 0.504 nan 8.270 nan 0.000 0.451 112 R N -0.328 120.242 120.500 0.117 0.000 2.062 112 R HA -0.126 4.219 4.340 0.008 0.000 0.229 112 R C 2.068 178.444 176.300 0.125 0.000 1.128 112 R CA 1.314 57.467 56.100 0.089 0.000 0.960 112 R CB -0.478 29.864 30.300 0.070 0.000 0.855 112 R HN 0.200 nan 8.270 nan 0.000 0.432 113 Y N 1.629 121.958 120.300 0.048 0.000 2.256 113 Y HA -0.214 4.341 4.550 0.008 0.000 0.288 113 Y C 2.225 178.204 175.900 0.131 0.000 1.155 113 Y CA 1.191 59.324 58.100 0.055 0.000 1.203 113 Y CB -0.248 38.222 38.460 0.017 0.000 0.980 113 Y HN 0.074 nan 8.280 nan 0.000 0.530 114 A N -0.295 122.652 122.820 0.211 0.000 1.873 114 A HA -0.142 4.183 4.320 0.008 0.000 0.215 114 A C 2.094 179.744 177.584 0.110 0.000 1.186 114 A CA 1.645 53.782 52.037 0.167 0.000 0.616 114 A CB -1.104 18.050 19.000 0.256 0.000 0.823 114 A HN 0.430 nan 8.150 nan 0.000 0.442 115 L N -0.304 120.999 121.223 0.133 0.000 2.046 115 L HA -0.116 4.229 4.340 0.008 0.000 0.208 115 L C 2.612 179.438 176.870 -0.073 0.000 1.077 115 L CA 1.639 56.496 54.840 0.029 0.000 0.747 115 L CB -0.751 41.273 42.059 -0.057 0.000 0.896 115 L HN 0.275 nan 8.230 nan 0.000 0.432 116 R N -0.486 119.953 120.500 -0.102 0.000 2.075 116 R HA -0.149 4.196 4.340 0.008 0.000 0.232 116 R C 2.240 178.425 176.300 -0.191 0.000 1.126 116 R CA 1.036 57.044 56.100 -0.154 0.000 0.963 116 R CB -0.464 29.761 30.300 -0.125 0.000 0.858 116 R HN 0.380 nan 8.270 nan 0.000 0.435 117 K N 0.120 120.366 120.400 -0.258 0.000 2.063 117 K HA -0.119 4.206 4.320 0.008 0.000 0.208 117 K C 1.797 178.324 176.600 -0.121 0.000 1.048 117 K CA 1.935 58.066 56.287 -0.260 0.000 0.928 117 K CB 0.016 32.290 32.500 -0.377 0.000 0.713 117 K HN 0.114 nan 8.250 nan 0.000 0.442 118 T N 1.456 115.972 114.554 -0.063 0.000 2.720 118 T HA -0.130 4.225 4.350 0.008 0.000 0.268 118 T C 1.825 176.485 174.700 -0.067 0.000 1.037 118 T CA 1.406 63.516 62.100 0.016 0.000 1.144 118 T CB -0.148 68.791 68.868 0.118 0.000 0.864 118 T HN 0.202 nan 8.240 nan 0.000 0.444 119 I N 0.307 120.786 120.570 -0.152 0.000 2.394 119 I HA -0.113 4.062 4.170 0.008 0.000 0.251 119 I C 2.911 178.946 176.117 -0.138 0.000 1.136 119 I CA 0.878 62.016 61.300 -0.269 0.000 1.425 119 I CB -0.251 37.419 38.000 -0.550 0.000 1.079 119 I HN 0.096 nan 8.210 nan 0.000 0.425 120 R N 0.591 121.034 120.500 -0.094 0.000 2.081 120 R HA -0.177 4.168 4.340 0.008 0.000 0.235 120 R C 1.835 178.163 176.300 0.046 0.000 1.131 120 R CA 1.530 57.616 56.100 -0.024 0.000 0.960 120 R CB -0.504 29.769 30.300 -0.044 0.000 0.856 120 R HN 0.315 nan 8.270 nan 0.000 0.436 121 N N 0.368 119.107 118.700 0.064 0.000 2.446 121 N HA 0.055 4.800 4.740 0.008 0.000 0.179 121 N C 1.637 177.239 175.510 0.154 0.000 1.054 121 N CA 0.288 53.441 53.050 0.172 0.000 0.905 121 N CB 0.140 38.770 38.487 0.237 0.000 0.973 121 N HN 0.147 nan 8.380 nan 0.000 0.448 122 I N 0.121 120.660 120.570 -0.052 0.000 2.252 122 I HA -0.217 3.958 4.170 0.008 0.000 0.245 122 I C 1.295 177.413 176.117 0.002 0.000 1.102 122 I CA 0.987 62.183 61.300 -0.174 0.000 1.385 122 I CB -0.201 37.730 38.000 -0.114 0.000 1.064 122 I HN 0.092 nan 8.210 nan 0.000 0.414 123 D N 0.826 121.306 120.400 0.134 0.000 2.104 123 D HA -0.186 4.459 4.640 0.008 0.000 0.194 123 D C 1.968 178.295 176.300 0.045 0.000 0.994 123 D CA 1.175 55.251 54.000 0.127 0.000 0.830 123 D CB -0.290 40.647 40.800 0.228 0.000 0.959 123 D HN 0.163 nan 8.370 nan 0.000 0.452 124 L N 0.692 121.983 121.223 0.114 0.000 2.027 124 L HA 0.003 4.348 4.340 0.008 0.000 0.206 124 L C 2.075 179.056 176.870 0.186 0.000 1.074 124 L CA 1.786 56.715 54.840 0.149 0.000 0.745 124 L CB -0.878 41.302 42.059 0.201 0.000 0.898 124 L HN -0.017 nan 8.230 nan 0.000 0.433 125 A N -0.805 122.161 122.820 0.242 0.000 1.892 125 A HA -0.197 4.128 4.320 0.008 0.000 0.218 125 A C 2.283 179.917 177.584 0.084 0.000 1.188 125 A CA 2.303 54.493 52.037 0.255 0.000 0.631 125 A CB -1.286 17.887 19.000 0.287 0.000 0.822 125 A HN 0.325 nan 8.150 nan 0.000 0.447 126 V N 0.171 120.034 119.914 -0.086 0.000 2.287 126 V HA -0.325 3.800 4.120 0.008 0.000 0.248 126 V C 2.431 178.453 176.094 -0.119 0.000 1.053 126 V CA 2.485 64.645 62.300 -0.234 0.000 1.027 126 V CB -0.967 30.430 31.823 -0.710 0.000 0.646 126 V HN 0.683 nan 8.190 nan 0.000 0.447 127 E N -0.020 120.142 120.200 -0.063 0.000 2.118 127 E HA -0.192 4.163 4.350 0.008 0.000 0.195 127 E C 2.072 178.685 176.600 0.022 0.000 0.992 127 E CA 1.220 57.615 56.400 -0.008 0.000 0.804 127 E CB -0.217 29.499 29.700 0.026 0.000 0.741 127 E HN 0.520 nan 8.360 nan 0.000 0.458 128 L N -0.692 120.571 121.223 0.065 0.000 2.478 128 L HA 0.075 4.420 4.340 0.008 0.000 0.223 128 L C 1.472 178.379 176.870 0.062 0.000 1.140 128 L CA 0.562 55.455 54.840 0.087 0.000 0.842 128 L CB 0.029 42.198 42.059 0.184 0.000 0.953 128 L HN 0.373 nan 8.230 nan 0.000 0.452 129 G N -0.468 108.354 108.800 0.036 0.000 2.168 129 G HA2 -0.205 3.760 3.960 0.008 0.000 0.197 129 G HA3 -0.205 3.760 3.960 0.008 0.000 0.197 129 G C 0.365 175.276 174.900 0.019 0.000 0.997 129 G CA -0.212 44.896 45.100 0.013 0.000 0.658 129 G HN 0.418 nan 8.290 nan 0.000 0.513 130 A N 0.422 123.269 122.820 0.046 0.000 2.515 130 A HA 0.555 4.880 4.320 0.008 0.000 0.263 130 A C 1.070 178.643 177.584 -0.018 0.000 1.096 130 A CA 1.190 53.246 52.037 0.031 0.000 0.769 130 A CB 0.185 19.219 19.000 0.057 0.000 1.040 130 A HN 0.368 nan 8.150 nan 0.000 0.505 131 K N 1.303 121.684 120.400 -0.032 0.000 2.437 131 K HA 0.107 4.432 4.320 0.008 0.000 0.198 131 K C -0.520 176.030 176.600 -0.083 0.000 1.024 131 K CA 0.472 56.719 56.287 -0.067 0.000 1.148 131 K CB 0.229 32.688 32.500 -0.068 0.000 0.860 131 K HN 0.753 nan 8.250 nan 0.000 0.515 132 T N -0.536 113.979 114.554 -0.065 0.000 2.952 132 T HA 0.212 4.567 4.350 0.008 0.000 0.305 132 T C -1.923 172.724 174.700 -0.088 0.000 1.064 132 T CA -0.552 61.510 62.100 -0.064 0.000 1.008 132 T CB 1.318 70.162 68.868 -0.039 0.000 1.078 132 T HN -0.015 nan 8.240 nan 0.000 0.459 133 Y N 2.501 122.705 120.300 -0.161 0.000 2.338 133 Y HA 0.572 5.125 4.550 0.006 0.000 0.328 133 Y C -0.443 175.505 175.900 0.079 0.000 0.965 133 Y CA -0.684 57.349 58.100 -0.112 0.000 1.208 133 Y CB 0.883 39.199 38.460 -0.242 0.000 1.132 133 Y HN 0.457 nan 8.280 nan 0.000 0.469 134 V N 5.147 124.899 119.914 -0.269 0.000 2.583 134 V HA 0.604 4.729 4.120 0.008 0.000 0.287 134 V C -0.078 176.099 176.094 0.139 0.000 1.051 134 V CA -0.101 62.170 62.300 -0.048 0.000 1.010 134 V CB 1.124 32.827 31.823 -0.200 0.000 0.988 134 V HN 0.839 nan 8.190 nan 0.000 0.478 135 A N 5.524 128.546 122.820 0.336 0.000 2.466 135 A HA 0.522 4.847 4.320 0.008 0.000 0.291 135 A C -1.315 176.501 177.584 0.386 0.000 1.234 135 A CA -0.483 51.815 52.037 0.434 0.000 0.752 135 A CB 0.401 19.872 19.000 0.785 0.000 1.153 135 A HN 0.921 nan 8.150 nan 0.000 0.458 136 W N 3.602 124.982 121.300 0.132 0.000 2.282 136 W HA 0.558 5.218 4.660 0.001 0.000 0.322 136 W C 0.380 176.937 176.519 0.064 0.000 1.011 136 W CA -1.055 56.349 57.345 0.098 0.000 1.392 136 W CB 1.103 30.612 29.460 0.083 0.000 1.215 136 W HN 0.750 nan 8.180 nan 0.000 0.394 137 G N 3.981 112.575 108.800 -0.344 0.000 2.985 137 G HA2 0.300 4.265 3.960 0.008 0.000 0.282 137 G HA3 0.300 4.265 3.960 0.008 0.000 0.282 137 G C 0.905 175.270 174.900 -0.893 0.000 0.791 137 G CA 0.075 44.865 45.100 -0.517 0.000 1.934 137 G HN 0.839 nan 8.290 nan 0.000 0.563 138 G N 1.840 109.679 108.800 -1.602 0.000 2.418 138 G HA2 -0.176 3.789 3.960 0.008 0.000 0.217 138 G HA3 -0.176 3.789 3.960 0.008 0.000 0.217 138 G C 1.734 176.253 174.900 -0.636 0.000 1.158 138 G CA 0.120 44.210 45.100 -1.684 0.000 0.771 138 G HN 0.466 nan 8.290 nan 0.000 0.545 139 R N 0.799 121.046 120.500 -0.422 0.000 2.310 139 R HA 0.107 4.452 4.340 0.008 0.000 0.202 139 R C -0.120 176.084 176.300 -0.159 0.000 0.933 139 R CA 0.081 56.067 56.100 -0.192 0.000 1.054 139 R CB 0.135 30.395 30.300 -0.066 0.000 0.985 139 R HN 0.353 nan 8.270 nan 0.000 0.489 140 E N 1.274 121.350 120.200 -0.207 0.000 2.223 140 E HA 0.419 4.774 4.350 0.008 0.000 0.282 140 E C 0.750 177.291 176.600 -0.098 0.000 1.046 140 E CA 0.033 56.360 56.400 -0.122 0.000 0.857 140 E CB 1.126 30.758 29.700 -0.115 0.000 1.055 140 E HN 0.319 nan 8.360 nan 0.000 0.409 141 G N 1.020 109.786 108.800 -0.057 0.000 2.291 141 G HA2 0.443 4.408 3.960 0.008 0.000 0.249 141 G HA3 0.443 4.408 3.960 0.008 0.000 0.249 141 G C -1.541 173.341 174.900 -0.030 0.000 1.340 141 G CA -0.160 44.912 45.100 -0.047 0.000 1.017 141 G HN 0.760 nan 8.290 nan 0.000 0.470 142 A N -1.778 121.026 122.820 -0.027 0.000 2.599 142 A HA 0.845 5.170 4.320 0.008 0.000 0.290 142 A C -0.058 177.517 177.584 -0.015 0.000 1.101 142 A CA 0.560 52.587 52.037 -0.016 0.000 0.674 142 A CB 1.344 20.338 19.000 -0.009 0.000 1.277 142 A HN 0.709 nan 8.150 nan 0.000 0.419 143 E N -0.193 120.001 120.200 -0.010 0.000 2.330 143 E HA 0.192 4.547 4.350 0.008 0.000 0.200 143 E C 0.513 177.110 176.600 -0.004 0.000 0.922 143 E CA 1.143 57.539 56.400 -0.007 0.000 0.935 143 E CB 0.648 30.344 29.700 -0.007 0.000 0.917 143 E HN 0.727 nan 8.360 nan 0.000 0.491 144 S N -1.643 114.055 115.700 -0.003 0.000 2.634 144 S HA 0.645 5.120 4.470 0.008 0.000 0.296 144 S C 1.143 175.743 174.600 0.001 0.000 1.104 144 S CA -0.503 57.697 58.200 -0.000 0.000 0.920 144 S CB 1.496 64.696 63.200 -0.000 0.000 1.111 144 S HN 0.068 nan 8.310 nan 0.000 0.493 145 G N 0.489 109.291 108.800 0.003 0.000 2.404 145 G HA2 0.139 4.104 3.960 0.008 0.000 0.214 145 G HA3 0.139 4.104 3.960 0.008 0.000 0.214 145 G C 1.374 176.278 174.900 0.006 0.000 1.189 145 G CA 0.581 45.684 45.100 0.005 0.000 0.789 145 G HN 1.078 nan 8.290 nan 0.000 0.533 146 A N 0.958 123.781 122.820 0.006 0.000 2.119 146 A HA 0.429 4.754 4.320 0.008 0.000 0.217 146 A C 2.674 180.261 177.584 0.006 0.000 1.153 146 A CA 1.677 53.718 52.037 0.006 0.000 0.692 146 A CB -0.500 18.503 19.000 0.005 0.000 0.799 146 A HN 0.721 nan 8.150 nan 0.000 0.458 147 A N -1.229 121.594 122.820 0.004 0.000 2.032 147 A HA -0.037 4.288 4.320 0.008 0.000 0.221 147 A C 1.207 178.795 177.584 0.007 0.000 1.165 147 A CA 1.869 53.908 52.037 0.004 0.000 0.645 147 A CB -0.147 18.854 19.000 0.001 0.000 0.807 147 A HN 0.307 nan 8.150 nan 0.000 0.453 148 K N 0.428 120.833 120.400 0.008 0.000 2.601 148 K HA 0.252 4.577 4.320 0.008 0.000 0.249 148 K C -1.814 174.795 176.600 0.014 0.000 0.966 148 K CA -0.553 55.741 56.287 0.011 0.000 0.827 148 K CB 1.139 33.643 32.500 0.007 0.000 1.178 148 K HN 0.117 nan 8.250 nan 0.000 0.437 149 D N 4.348 124.759 120.400 0.018 0.000 2.336 149 D HA 0.063 4.708 4.640 0.008 0.000 0.249 149 D C 0.385 176.701 176.300 0.027 0.000 1.213 149 D CA 0.030 54.043 54.000 0.021 0.000 0.870 149 D CB 1.313 42.125 40.800 0.021 0.000 1.076 149 D HN 0.303 nan 8.370 nan 0.000 0.483 150 V N 5.576 125.507 119.914 0.028 0.000 2.649 150 V HA -0.091 4.034 4.120 0.008 0.000 0.248 150 V C 2.543 178.666 176.094 0.048 0.000 1.054 150 V CA 0.964 63.285 62.300 0.035 0.000 1.073 150 V CB -0.258 31.584 31.823 0.033 0.000 0.699 150 V HN 0.549 nan 8.190 nan 0.000 0.463 151 R N -0.305 120.222 120.500 0.045 0.000 2.105 151 R HA -0.130 4.215 4.340 0.008 0.000 0.239 151 R C 2.125 178.456 176.300 0.051 0.000 1.135 151 R CA 1.471 57.601 56.100 0.050 0.000 0.967 151 R CB -0.439 29.884 30.300 0.038 0.000 0.861 151 R HN 0.399 nan 8.270 nan 0.000 0.442 152 V N 0.557 120.496 119.914 0.042 0.000 2.719 152 V HA -0.117 4.009 4.120 0.008 0.000 0.252 152 V C 2.290 178.415 176.094 0.052 0.000 1.065 152 V CA 1.589 63.914 62.300 0.041 0.000 1.086 152 V CB -0.288 31.554 31.823 0.031 0.000 0.700 152 V HN 0.358 nan 8.190 nan 0.000 0.467 153 A N -0.069 122.784 122.820 0.054 0.000 1.929 153 A HA -0.061 4.264 4.320 0.008 0.000 0.216 153 A C 2.158 179.797 177.584 0.092 0.000 1.176 153 A CA 1.286 53.360 52.037 0.062 0.000 0.628 153 A CB -0.409 18.618 19.000 0.045 0.000 0.816 153 A HN 0.489 nan 8.150 nan 0.000 0.444 154 L N -0.346 120.943 121.223 0.110 0.000 2.201 154 L HA -0.173 4.172 4.340 0.008 0.000 0.212 154 L C 1.885 178.878 176.870 0.205 0.000 1.105 154 L CA 1.031 55.989 54.840 0.196 0.000 0.775 154 L CB -0.625 41.552 42.059 0.196 0.000 0.913 154 L HN 0.321 nan 8.230 nan 0.000 0.440 155 D N 0.190 120.659 120.400 0.114 0.000 2.092 155 D HA -0.194 4.451 4.640 0.008 0.000 0.193 155 D C 2.259 178.605 176.300 0.077 0.000 0.994 155 D CA 1.185 55.230 54.000 0.076 0.000 0.828 155 D CB -0.142 40.685 40.800 0.045 0.000 0.963 155 D HN 0.033 nan 8.370 nan 0.000 0.450 156 R N -0.214 120.331 120.500 0.074 0.000 2.152 156 R HA -0.022 4.323 4.340 0.008 0.000 0.232 156 R C 2.000 178.349 176.300 0.082 0.000 1.117 156 R CA 0.596 56.733 56.100 0.061 0.000 0.981 156 R CB -0.429 29.910 30.300 0.065 0.000 0.870 156 R HN 0.156 nan 8.270 nan 0.000 0.451 157 M N 0.303 120.007 119.600 0.173 0.000 2.123 157 M HA -0.072 4.413 4.480 0.008 0.000 0.263 157 M C 1.913 178.451 176.300 0.398 0.000 1.069 157 M CA 1.704 57.168 55.300 0.274 0.000 1.133 157 M CB -0.173 32.573 32.600 0.243 0.000 1.356 157 M HN -0.007 nan 8.290 nan 0.000 0.415 158 K N -0.322 120.314 120.400 0.394 0.000 2.057 158 K HA -0.242 4.083 4.320 0.008 0.000 0.207 158 K C 2.011 178.626 176.600 0.025 0.000 1.049 158 K CA 1.905 58.294 56.287 0.170 0.000 0.931 158 K CB -0.369 32.110 32.500 -0.035 0.000 0.714 158 K HN 0.528 nan 8.250 nan 0.000 0.440 159 E N 0.082 120.274 120.200 -0.014 0.000 2.070 159 E HA -0.251 4.104 4.350 0.008 0.000 0.197 159 E C 1.822 178.313 176.600 -0.180 0.000 1.004 159 E CA 1.371 57.724 56.400 -0.077 0.000 0.805 159 E CB -0.220 29.444 29.700 -0.060 0.000 0.744 159 E HN 0.464 nan 8.360 nan 0.000 0.451 160 A N 0.461 123.079 122.820 -0.336 0.000 1.851 160 A HA -0.186 4.139 4.320 0.008 0.000 0.216 160 A C 1.976 179.137 177.584 -0.705 0.000 1.195 160 A CA 1.647 53.248 52.037 -0.727 0.000 0.622 160 A CB -1.123 16.958 19.000 -1.532 0.000 0.831 160 A HN 0.371 nan 8.150 nan 0.000 0.444 161 F N 0.764 120.475 119.950 -0.398 0.000 2.161 161 F HA -0.184 4.359 4.527 0.027 0.000 0.300 161 F C 2.144 177.841 175.800 -0.172 0.000 1.089 161 F CA 1.675 59.505 58.000 -0.283 0.000 1.282 161 F CB -0.523 38.330 39.000 -0.244 0.000 1.010 161 F HN 0.232 nan 8.300 nan 0.000 0.485 162 D N -0.056 120.334 120.400 -0.018 0.000 2.104 162 D HA -0.149 4.496 4.640 0.008 0.000 0.194 162 D C 2.394 178.697 176.300 0.006 0.000 0.994 162 D CA 1.040 55.043 54.000 0.005 0.000 0.830 162 D CB -0.463 40.315 40.800 -0.037 0.000 0.959 162 D HN 0.060 nan 8.370 nan 0.000 0.452 163 L N 0.541 121.726 121.223 -0.064 0.000 2.083 163 L HA -0.076 4.269 4.340 0.008 0.000 0.209 163 L C 2.458 179.330 176.870 0.002 0.000 1.083 163 L CA 0.990 55.804 54.840 -0.043 0.000 0.752 163 L CB -1.136 40.864 42.059 -0.098 0.000 0.899 163 L HN 0.136 nan 8.230 nan 0.000 0.433 164 L N -1.143 120.035 121.223 -0.076 0.000 2.141 164 L HA -0.111 4.234 4.340 0.008 0.000 0.209 164 L C 2.450 179.417 176.870 0.163 0.000 1.094 164 L CA 1.126 55.959 54.840 -0.011 0.000 0.763 164 L CB -0.909 40.971 42.059 -0.298 0.000 0.908 164 L HN 0.350 nan 8.230 nan 0.000 0.437 165 G N -0.503 108.390 108.800 0.156 0.000 2.403 165 G HA2 -0.265 3.700 3.960 0.008 0.000 0.216 165 G HA3 -0.265 3.700 3.960 0.008 0.000 0.216 165 G C 1.450 176.458 174.900 0.178 0.000 1.154 165 G CA 0.609 45.861 45.100 0.253 0.000 0.784 165 G HN 0.410 nan 8.290 nan 0.000 0.538 166 E N -0.811 119.468 120.200 0.131 0.000 2.077 166 E HA -0.185 4.170 4.350 0.008 0.000 0.193 166 E C 2.017 178.659 176.600 0.070 0.000 0.989 166 E CA 0.736 57.184 56.400 0.081 0.000 0.800 166 E CB -0.310 29.429 29.700 0.065 0.000 0.746 166 E HN 0.470 nan 8.360 nan 0.000 0.452 167 Y N 0.927 121.238 120.300 0.019 0.000 2.114 167 Y HA -0.219 4.335 4.550 0.007 0.000 0.284 167 Y C 2.204 178.092 175.900 -0.020 0.000 1.143 167 Y CA 1.945 60.043 58.100 -0.003 0.000 1.135 167 Y CB -0.527 37.945 38.460 0.020 0.000 0.980 167 Y HN 0.094 nan 8.280 nan 0.000 0.499 168 V N -1.814 118.115 119.914 0.025 0.000 2.548 168 V HA -0.138 3.987 4.120 0.008 0.000 0.249 168 V C 2.110 178.104 176.094 -0.167 0.000 1.055 168 V CA 2.240 64.502 62.300 -0.062 0.000 1.065 168 V CB -1.627 30.334 31.823 0.231 0.000 0.681 168 V HN 0.587 nan 8.190 nan 0.000 0.462 169 T N 0.010 114.516 114.554 -0.080 0.000 2.857 169 T HA -0.149 4.206 4.350 0.008 0.000 0.266 169 T C 2.081 176.684 174.700 -0.163 0.000 1.048 169 T CA 1.740 63.789 62.100 -0.085 0.000 1.139 169 T CB -0.852 68.004 68.868 -0.019 0.000 0.874 169 T HN 0.823 nan 8.240 nan 0.000 0.455 170 S N 1.544 117.120 115.700 -0.206 0.000 2.400 170 S HA -0.150 4.325 4.470 0.008 0.000 0.232 170 S C 2.094 176.478 174.600 -0.361 0.000 1.025 170 S CA 0.669 58.730 58.200 -0.233 0.000 0.993 170 S CB -0.596 62.480 63.200 -0.206 0.000 0.808 170 S HN 0.406 nan 8.310 nan 0.000 0.478 171 Q N 0.663 120.093 119.800 -0.616 0.000 2.432 171 Q HA 0.203 4.548 4.340 0.008 0.000 0.205 171 Q C 1.664 177.341 176.000 -0.538 0.000 0.945 171 Q CA 0.763 56.062 55.803 -0.840 0.000 0.924 171 Q CB -0.317 27.321 28.738 -1.834 0.000 1.016 171 Q HN 0.839 nan 8.270 nan 0.000 0.503 172 G N 0.589 109.214 108.800 -0.290 0.000 2.148 172 G HA2 -0.273 3.692 3.960 0.008 0.000 0.254 172 G HA3 -0.273 3.692 3.960 0.008 0.000 0.254 172 G C -0.351 174.577 174.900 0.046 0.000 0.981 172 G CA 0.010 45.050 45.100 -0.101 0.000 0.670 172 G HN 0.230 nan 8.290 nan 0.000 0.528 173 Y N 1.079 121.320 120.300 -0.099 0.000 2.569 173 Y HA 0.358 4.912 4.550 0.007 0.000 0.332 173 Y C 0.847 176.696 175.900 -0.085 0.000 1.120 173 Y CA -0.957 57.090 58.100 -0.089 0.000 1.416 173 Y CB 0.545 38.942 38.460 -0.105 0.000 1.210 173 Y HN 0.247 nan 8.280 nan 0.000 0.528 174 D N 2.165 122.612 120.400 0.079 0.000 2.483 174 D HA 0.251 4.896 4.640 0.008 0.000 0.220 174 D C -0.498 175.766 176.300 -0.060 0.000 1.173 174 D CA 0.252 54.247 54.000 -0.008 0.000 0.964 174 D CB 0.201 40.992 40.800 -0.014 0.000 1.046 174 D HN 0.514 nan 8.370 nan 0.000 0.517 175 T N 2.277 116.777 114.554 -0.090 0.000 2.886 175 T HA 0.462 4.817 4.350 0.008 0.000 0.330 175 T C -1.276 173.283 174.700 -0.235 0.000 1.488 175 T CA -0.755 61.245 62.100 -0.167 0.000 1.054 175 T CB 0.802 69.554 68.868 -0.193 0.000 1.348 175 T HN 0.289 nan 8.240 nan 0.000 0.489 176 R N 1.417 121.762 120.500 -0.258 0.000 2.854 176 R HA 0.682 5.027 4.340 0.008 0.000 0.271 176 R C -1.204 174.971 176.300 -0.209 0.000 0.994 176 R CA -0.779 55.199 56.100 -0.203 0.000 0.945 176 R CB 1.558 31.793 30.300 -0.110 0.000 1.194 176 R HN 0.421 nan 8.270 nan 0.000 0.476 177 F N 0.520 120.557 119.950 0.145 0.000 2.399 177 F HA 0.570 5.101 4.527 0.006 0.000 0.334 177 F C 0.342 176.336 175.800 0.324 0.000 1.097 177 F CA -0.555 57.594 58.000 0.249 0.000 1.076 177 F CB 1.892 41.022 39.000 0.217 0.000 1.162 177 F HN 0.462 nan 8.300 nan 0.000 0.495 178 A N 4.571 127.655 122.820 0.439 0.000 2.410 178 A HA 0.614 4.939 4.320 0.008 0.000 0.289 178 A C -0.589 177.136 177.584 0.236 0.000 1.200 178 A CA -0.574 51.629 52.037 0.276 0.000 0.751 178 A CB 0.037 19.195 19.000 0.264 0.000 1.161 178 A HN 0.723 nan 8.150 nan 0.000 0.459 179 I N 1.579 122.251 120.570 0.170 0.000 2.618 179 I HA 0.075 4.250 4.170 0.008 0.000 0.284 179 I C 0.712 176.923 176.117 0.157 0.000 1.146 179 I CA 0.406 61.782 61.300 0.128 0.000 1.425 179 I CB 0.854 38.828 38.000 -0.044 0.000 1.383 179 I HN 0.729 nan 8.210 nan 0.000 0.562 180 E N 9.044 129.387 120.200 0.237 0.000 2.113 180 E HA 0.369 4.725 4.350 0.008 0.000 0.273 180 E C -2.359 174.445 176.600 0.340 0.000 0.924 180 E CA -2.026 54.539 56.400 0.276 0.000 0.764 180 E CB 1.270 31.154 29.700 0.307 0.000 1.104 180 E HN 0.282 nan 8.360 nan 0.000 0.406 181 P HA 0.209 nan 4.420 nan 0.000 0.276 181 P C -1.223 176.255 177.300 0.297 0.000 1.252 181 P CA -0.446 62.794 63.100 0.234 0.000 0.802 181 P CB 1.068 32.869 31.700 0.168 0.000 1.035 182 K N 1.166 121.650 120.400 0.140 0.000 2.583 182 K HA 0.247 4.572 4.320 0.008 0.000 0.260 182 K C -2.474 174.101 176.600 -0.042 0.000 0.931 182 K CA -1.354 54.887 56.287 -0.077 0.000 0.849 182 K CB 2.353 34.708 32.500 -0.242 0.000 1.347 182 K HN 0.065 nan 8.250 nan 0.000 0.425 183 P HA -0.058 nan 4.420 nan 0.000 0.219 183 P C -0.635 176.637 177.300 -0.048 0.000 1.154 183 P CA 0.839 63.907 63.100 -0.053 0.000 0.826 183 P CB 0.102 31.782 31.700 -0.033 0.000 0.795 184 N N -1.744 116.932 118.700 -0.041 0.000 3.116 184 N HA 0.109 4.854 4.740 0.008 0.000 0.244 184 N C -1.262 174.243 175.510 -0.008 0.000 1.485 184 N CA -0.471 52.566 53.050 -0.023 0.000 0.884 184 N CB 0.998 39.479 38.487 -0.010 0.000 1.415 184 N HN -0.253 nan 8.380 nan 0.000 0.524 185 E N 0.237 120.442 120.200 0.008 0.000 7.387 185 E HA -0.094 4.261 4.350 0.008 0.000 0.318 185 E C -2.308 174.333 176.600 0.069 0.000 0.824 185 E CA -0.047 56.371 56.400 0.030 0.000 1.347 185 E CB -0.111 29.615 29.700 0.043 0.000 0.927 185 E HN 0.611 nan 8.360 nan 0.000 0.269 186 P HA 0.084 nan 4.420 nan 0.000 0.257 186 P C 0.103 177.393 177.300 -0.017 0.000 1.281 186 P CA 0.189 63.293 63.100 0.006 0.000 0.826 186 P CB 0.337 32.040 31.700 0.004 0.000 1.237 187 R N -0.574 119.907 120.500 -0.031 0.000 2.664 187 R HA 0.438 4.783 4.340 0.008 0.000 0.286 187 R C 1.752 178.040 176.300 -0.021 0.000 0.967 187 R CA -0.465 55.615 56.100 -0.033 0.000 0.933 187 R CB 0.025 30.292 30.300 -0.054 0.000 1.146 187 R HN -0.078 nan 8.270 nan 0.000 0.468 188 G N 1.067 109.858 108.800 -0.015 0.000 2.513 188 G HA2 -0.209 3.756 3.960 0.008 0.000 0.219 188 G HA3 -0.209 3.756 3.960 0.008 0.000 0.219 188 G C -0.012 174.879 174.900 -0.014 0.000 1.160 188 G CA 1.069 46.164 45.100 -0.009 0.000 0.767 188 G HN 0.519 nan 8.290 nan 0.000 0.571 189 D N -0.913 119.473 120.400 -0.024 0.000 2.879 189 D HA 0.462 5.107 4.640 0.008 0.000 0.236 189 D C -0.804 175.467 176.300 -0.048 0.000 1.171 189 D CA -0.447 53.533 54.000 -0.034 0.000 0.868 189 D CB 2.390 43.171 40.800 -0.031 0.000 1.598 189 D HN 0.018 nan 8.370 nan 0.000 0.497 190 I N 1.714 122.247 120.570 -0.061 0.000 2.437 190 I HA 0.243 4.418 4.170 0.008 0.000 0.298 190 I C 0.451 176.516 176.117 -0.086 0.000 0.984 190 I CA -0.774 60.478 61.300 -0.079 0.000 1.214 190 I CB 1.503 39.455 38.000 -0.079 0.000 1.365 190 I HN 0.116 nan 8.210 nan 0.000 0.469 191 L N 6.439 127.609 121.223 -0.088 0.000 2.461 191 L HA 0.189 4.534 4.340 0.008 0.000 0.272 191 L C 0.247 177.055 176.870 -0.103 0.000 1.197 191 L CA -0.547 54.241 54.840 -0.086 0.000 0.836 191 L CB 0.221 42.233 42.059 -0.079 0.000 1.105 191 L HN 0.577 nan 8.230 nan 0.000 0.477 192 L N 2.254 123.419 121.223 -0.096 0.000 3.664 192 L HA -0.167 4.178 4.340 0.008 0.000 0.560 192 L C -1.619 175.212 176.870 -0.065 0.000 1.285 192 L CA -0.449 54.356 54.840 -0.058 0.000 0.864 192 L CB -1.156 40.824 42.059 -0.131 0.000 1.512 192 L HN 0.611 nan 8.230 nan 0.000 0.853 193 P HA -0.060 nan 4.420 nan 0.000 0.227 193 P C 0.805 178.061 177.300 -0.073 0.000 1.161 193 P CA 1.619 64.611 63.100 -0.179 0.000 0.788 193 P CB 0.327 31.858 31.700 -0.281 0.000 0.822 194 T N -4.677 109.866 114.554 -0.017 0.000 2.858 194 T HA 0.368 4.723 4.350 0.008 0.000 0.285 194 T C 1.209 176.017 174.700 0.180 0.000 1.052 194 T CA -0.640 61.538 62.100 0.129 0.000 1.009 194 T CB 1.158 70.145 68.868 0.198 0.000 1.241 194 T HN -0.280 nan 8.240 nan 0.000 0.542 195 V N 1.219 121.234 119.914 0.167 0.000 2.261 195 V HA 0.008 4.133 4.120 0.008 0.000 0.246 195 V C 2.998 179.167 176.094 0.124 0.000 1.047 195 V CA 2.555 64.933 62.300 0.131 0.000 1.015 195 V CB -1.605 30.272 31.823 0.091 0.000 0.642 195 V HN 1.089 nan 8.190 nan 0.000 0.446 196 G N -0.957 107.920 108.800 0.129 0.000 2.476 196 G HA2 -0.310 3.656 3.960 0.008 0.000 0.218 196 G HA3 -0.310 3.656 3.960 0.008 0.000 0.218 196 G C 1.310 176.247 174.900 0.062 0.000 1.164 196 G CA 1.406 46.551 45.100 0.076 0.000 0.768 196 G HN 0.631 nan 8.290 nan 0.000 0.560 197 H N 0.720 119.822 119.070 0.054 0.000 2.353 197 H HA 0.147 4.738 4.556 0.059 0.000 0.300 197 H C 2.841 178.207 175.328 0.064 0.000 1.090 197 H CA 1.418 57.498 56.048 0.054 0.000 1.327 197 H CB -0.243 29.541 29.762 0.037 0.000 1.383 197 H HN 0.411 nan 8.280 nan 0.000 0.508 198 A N 0.651 123.573 122.820 0.171 0.000 1.902 198 A HA -0.111 4.214 4.320 0.008 0.000 0.217 198 A C 2.338 179.991 177.584 0.114 0.000 1.181 198 A CA 1.254 53.356 52.037 0.109 0.000 0.623 198 A CB -0.776 18.269 19.000 0.075 0.000 0.818 198 A HN 0.343 nan 8.150 nan 0.000 0.443 199 L N -0.915 120.356 121.223 0.080 0.000 2.083 199 L HA -0.205 4.140 4.340 0.008 0.000 0.209 199 L C 3.064 179.961 176.870 0.046 0.000 1.083 199 L CA 1.053 55.921 54.840 0.047 0.000 0.752 199 L CB -0.469 41.617 42.059 0.046 0.000 0.899 199 L HN 0.469 nan 8.230 nan 0.000 0.433 200 A N -0.371 122.485 122.820 0.060 0.000 1.897 200 A HA -0.234 4.091 4.320 0.008 0.000 0.215 200 A C 2.137 179.756 177.584 0.059 0.000 1.181 200 A CA 1.072 53.132 52.037 0.038 0.000 0.620 200 A CB -0.749 18.256 19.000 0.009 0.000 0.821 200 A HN 0.388 nan 8.150 nan 0.000 0.443 201 F N 0.944 120.867 119.950 -0.045 0.000 2.126 201 F HA -0.195 4.313 4.527 -0.032 0.000 0.299 201 F C 1.893 177.622 175.800 -0.117 0.000 1.096 201 F CA 1.763 59.723 58.000 -0.067 0.000 1.255 201 F CB -0.229 38.735 39.000 -0.060 0.000 0.997 201 F HN 0.188 nan 8.300 nan 0.000 0.479 202 I N 0.339 120.864 120.570 -0.075 0.000 2.264 202 I HA -0.285 3.890 4.170 0.008 0.000 0.248 202 I C 2.136 178.128 176.117 -0.208 0.000 1.111 202 I CA 1.295 62.477 61.300 -0.197 0.000 1.382 202 I CB -0.554 37.415 38.000 -0.052 0.000 1.060 202 I HN 0.135 nan 8.210 nan 0.000 0.418 203 E N 0.678 120.796 120.200 -0.136 0.000 2.265 203 E HA -0.143 4.212 4.350 0.008 0.000 0.196 203 E C 1.878 178.393 176.600 -0.142 0.000 0.996 203 E CA 0.768 57.104 56.400 -0.107 0.000 0.832 203 E CB -0.179 29.483 29.700 -0.064 0.000 0.756 203 E HN 0.453 nan 8.360 nan 0.000 0.491 204 R N 0.046 120.407 120.500 -0.232 0.000 2.317 204 R HA 0.206 4.551 4.340 0.008 0.000 0.208 204 R C 0.849 176.972 176.300 -0.294 0.000 0.914 204 R CA -0.069 55.886 56.100 -0.241 0.000 1.060 204 R CB 0.214 30.361 30.300 -0.255 0.000 1.015 204 R HN 0.141 nan 8.270 nan 0.000 0.498 205 L N 0.854 121.871 121.223 -0.343 0.000 2.456 205 L HA 0.082 4.427 4.340 0.008 0.000 0.257 205 L C 1.621 178.405 176.870 -0.143 0.000 1.162 205 L CA -0.375 54.269 54.840 -0.326 0.000 0.808 205 L CB 0.686 42.449 42.059 -0.494 0.000 1.136 205 L HN -0.093 nan 8.230 nan 0.000 0.466 206 E N 0.855 121.009 120.200 -0.078 0.000 2.204 206 E HA -0.064 4.291 4.350 0.008 0.000 0.194 206 E C 0.346 176.970 176.600 0.040 0.000 0.989 206 E CA 1.167 57.558 56.400 -0.014 0.000 0.824 206 E CB 0.100 29.803 29.700 0.005 0.000 0.756 206 E HN 0.368 nan 8.360 nan 0.000 0.477 207 R N 0.061 120.631 120.500 0.116 0.000 2.629 207 R HA 0.184 4.529 4.340 0.008 0.000 0.277 207 R C -2.023 174.439 176.300 0.270 0.000 1.637 207 R CA -1.296 54.909 56.100 0.175 0.000 1.663 207 R CB 1.161 31.582 30.300 0.202 0.000 1.228 207 R HN -0.074 nan 8.270 nan 0.000 0.632 208 P HA -0.265 nan 4.420 nan 0.000 0.217 208 P C 1.145 178.592 177.300 0.246 0.000 1.148 208 P CA 1.209 64.409 63.100 0.168 0.000 0.828 208 P CB 0.291 32.021 31.700 0.050 0.000 0.783 209 E N 0.337 120.656 120.200 0.198 0.000 2.204 209 E HA -0.151 4.204 4.350 0.008 0.000 0.195 209 E C 1.584 178.330 176.600 0.242 0.000 0.990 209 E CA 1.082 57.602 56.400 0.200 0.000 0.821 209 E CB -1.228 28.546 29.700 0.124 0.000 0.750 209 E HN 0.329 nan 8.360 nan 0.000 0.477 210 L N -0.152 121.184 121.223 0.189 0.000 2.599 210 L HA 0.133 4.479 4.340 0.008 0.000 0.230 210 L C 0.052 176.889 176.870 -0.054 0.000 1.141 210 L CA 0.171 55.023 54.840 0.020 0.000 0.877 210 L CB -0.320 41.645 42.059 -0.156 0.000 1.009 210 L HN -0.020 nan 8.230 nan 0.000 0.447 211 Y N -0.846 119.667 120.300 0.355 0.000 2.477 211 Y HA 0.709 5.266 4.550 0.012 0.000 0.347 211 Y C 0.555 176.290 175.900 -0.275 0.000 0.981 211 Y CA -0.864 57.350 58.100 0.190 0.000 1.033 211 Y CB 1.892 40.383 38.460 0.051 0.000 1.245 211 Y HN -0.139 nan 8.280 nan 0.000 0.455 212 G N 0.278 108.760 108.800 -0.531 0.000 2.975 212 G HA2 0.666 4.631 3.960 0.008 0.000 0.291 212 G HA3 0.666 4.631 3.960 0.008 0.000 0.291 212 G C -1.535 173.129 174.900 -0.393 0.000 1.334 212 G CA -0.721 43.675 45.100 -1.173 0.000 0.843 212 G HN 0.802 nan 8.290 nan 0.000 0.548 213 V N -1.842 117.900 119.914 -0.286 0.000 2.864 213 V HA 0.742 4.867 4.120 0.008 0.000 0.314 213 V C -0.543 175.594 176.094 0.072 0.000 1.073 213 V CA -1.090 61.188 62.300 -0.036 0.000 0.956 213 V CB 1.980 33.799 31.823 -0.007 0.000 1.023 213 V HN 0.802 nan 8.190 nan 0.000 0.435 214 N N 3.446 122.220 118.700 0.125 0.000 2.776 214 N HA 0.485 5.230 4.740 0.008 0.000 0.245 214 N C -3.001 172.599 175.510 0.149 0.000 1.121 214 N CA -1.437 51.716 53.050 0.172 0.000 0.852 214 N CB 2.200 40.797 38.487 0.184 0.000 1.142 214 N HN 0.528 nan 8.380 nan 0.000 0.514 215 P HA 0.233 nan 4.420 nan 0.000 0.284 215 P C -1.139 176.264 177.300 0.172 0.000 1.258 215 P CA -0.207 63.018 63.100 0.209 0.000 0.824 215 P CB 1.437 33.299 31.700 0.270 0.000 1.038 216 E N 1.140 121.332 120.200 -0.014 0.000 2.195 216 E HA 0.227 4.582 4.350 0.008 0.000 0.271 216 E C 0.633 176.842 176.600 -0.651 0.000 0.923 216 E CA -0.805 55.378 56.400 -0.362 0.000 0.790 216 E CB 1.331 30.534 29.700 -0.830 0.000 1.155 216 E HN 0.012 nan 8.360 nan 0.000 0.402 217 V N 3.936 123.199 119.914 -1.085 0.000 2.231 217 V HA -0.279 3.847 4.120 0.008 0.000 0.248 217 V C 2.064 177.786 176.094 -0.619 0.000 1.054 217 V CA 2.515 63.950 62.300 -1.442 0.000 1.015 217 V CB -0.937 30.463 31.823 -0.706 0.000 0.638 217 V HN 0.952 nan 8.190 nan 0.000 0.444 218 G N -1.509 107.078 108.800 -0.355 0.000 2.450 218 G HA2 -0.252 3.713 3.960 0.008 0.000 0.220 218 G HA3 -0.252 3.713 3.960 0.008 0.000 0.220 218 G C 1.310 176.210 174.900 0.000 0.000 1.130 218 G CA 1.102 46.114 45.100 -0.147 0.000 0.760 218 G HN 0.696 nan 8.290 nan 0.000 0.557 219 H N -0.113 118.878 119.070 -0.131 0.000 2.363 219 H HA 0.006 4.565 4.556 0.004 0.000 0.301 219 H C 2.507 177.840 175.328 0.007 0.000 1.074 219 H CA 0.809 56.828 56.048 -0.049 0.000 1.354 219 H CB 0.334 30.082 29.762 -0.023 0.000 1.397 219 H HN 0.240 nan 8.280 nan 0.000 0.516 220 E N 1.133 121.438 120.200 0.176 0.000 2.106 220 E HA -0.132 4.223 4.350 0.008 0.000 0.192 220 E C 2.110 178.779 176.600 0.116 0.000 0.984 220 E CA 0.691 57.207 56.400 0.193 0.000 0.806 220 E CB -0.147 29.781 29.700 0.380 0.000 0.750 220 E HN 0.617 nan 8.360 nan 0.000 0.458 221 Q N -0.075 119.760 119.800 0.059 0.000 2.226 221 Q HA -0.018 4.327 4.340 0.008 0.000 0.204 221 Q C 2.132 178.142 176.000 0.016 0.000 0.975 221 Q CA 0.824 56.642 55.803 0.024 0.000 0.866 221 Q CB -0.182 28.542 28.738 -0.024 0.000 0.915 221 Q HN 0.294 nan 8.270 nan 0.000 0.440 222 M N -0.394 119.218 119.600 0.021 0.000 2.279 222 M HA -0.127 4.358 4.480 0.008 0.000 0.264 222 M C 1.681 177.991 176.300 0.018 0.000 1.062 222 M CA 1.171 56.478 55.300 0.011 0.000 1.099 222 M CB 0.061 32.666 32.600 0.009 0.000 1.394 222 M HN 0.139 nan 8.290 nan 0.000 0.426 223 A N -0.665 122.175 122.820 0.032 0.000 2.387 223 A HA 0.478 4.803 4.320 0.008 0.000 0.234 223 A C 1.466 179.071 177.584 0.035 0.000 1.253 223 A CA 0.446 52.503 52.037 0.033 0.000 0.894 223 A CB -0.517 18.507 19.000 0.040 0.000 0.963 223 A HN 0.587 nan 8.150 nan 0.000 0.508 224 G N -0.451 108.368 108.800 0.032 0.000 2.168 224 G HA2 -0.241 3.724 3.960 0.008 0.000 0.257 224 G HA3 -0.241 3.724 3.960 0.008 0.000 0.257 224 G C 0.164 175.084 174.900 0.033 0.000 0.997 224 G CA 0.610 45.726 45.100 0.027 0.000 0.708 224 G HN 0.469 nan 8.290 nan 0.000 0.520 225 L N -0.176 121.079 121.223 0.052 0.000 2.456 225 L HA 0.338 4.683 4.340 0.008 0.000 0.257 225 L C 0.898 177.795 176.870 0.044 0.000 1.162 225 L CA -0.945 53.928 54.840 0.056 0.000 0.808 225 L CB 0.555 42.667 42.059 0.088 0.000 1.136 225 L HN 0.170 nan 8.230 nan 0.000 0.466 226 N N 0.829 119.521 118.700 -0.012 0.000 2.406 226 N HA -0.019 4.726 4.740 0.008 0.000 0.251 226 N C 0.438 175.941 175.510 -0.010 0.000 1.069 226 N CA 0.057 53.044 53.050 -0.106 0.000 0.947 226 N CB 0.633 38.873 38.487 -0.413 0.000 1.111 226 N HN 0.498 nan 8.380 nan 0.000 0.497 227 F N 7.051 126.969 119.950 -0.053 0.000 2.113 227 F HA 0.096 4.629 4.527 0.010 0.000 0.297 227 F C -0.918 174.882 175.800 -0.000 0.000 1.103 227 F CA 0.833 58.828 58.000 -0.008 0.000 1.248 227 F CB -0.898 38.110 39.000 0.013 0.000 0.999 227 F HN 0.476 nan 8.300 nan 0.000 0.475 228 P HA -0.220 nan 4.420 nan 0.000 0.216 228 P C 1.230 178.486 177.300 -0.074 0.000 1.157 228 P CA 2.267 65.304 63.100 -0.104 0.000 0.880 228 P CB -0.348 31.370 31.700 0.030 0.000 0.791 229 H N -1.833 117.149 119.070 -0.146 0.000 2.423 229 H HA -0.022 4.537 4.556 0.005 0.000 0.297 229 H C 2.204 177.443 175.328 -0.149 0.000 1.075 229 H CA 0.683 56.646 56.048 -0.141 0.000 1.342 229 H CB -0.523 29.172 29.762 -0.113 0.000 1.395 229 H HN 0.197 nan 8.280 nan 0.000 0.530 230 G N 1.203 109.970 108.800 -0.055 0.000 2.402 230 G HA2 -0.181 3.784 3.960 0.008 0.000 0.216 230 G HA3 -0.181 3.784 3.960 0.008 0.000 0.216 230 G C 1.560 176.340 174.900 -0.200 0.000 1.162 230 G CA 0.358 45.395 45.100 -0.105 0.000 0.777 230 G HN 0.180 nan 8.290 nan 0.000 0.539 231 I N 1.814 122.151 120.570 -0.389 0.000 2.394 231 I HA -0.051 4.124 4.170 0.008 0.000 0.251 231 I C 3.122 179.150 176.117 -0.149 0.000 1.136 231 I CA 0.994 62.086 61.300 -0.346 0.000 1.425 231 I CB -1.009 36.677 38.000 -0.523 0.000 1.079 231 I HN 0.253 nan 8.210 nan 0.000 0.425 232 A N -0.150 122.610 122.820 -0.100 0.000 1.968 232 A HA -0.229 4.096 4.320 0.008 0.000 0.217 232 A C 2.315 179.914 177.584 0.025 0.000 1.169 232 A CA 1.410 53.426 52.037 -0.035 0.000 0.638 232 A CB -0.534 18.431 19.000 -0.059 0.000 0.812 232 A HN 0.510 nan 8.150 nan 0.000 0.446 233 Q N -0.534 119.271 119.800 0.008 0.000 2.123 233 Q HA -0.032 4.313 4.340 0.008 0.000 0.199 233 Q C 2.131 178.234 176.000 0.172 0.000 0.966 233 Q CA 1.294 57.153 55.803 0.093 0.000 0.845 233 Q CB -0.311 28.448 28.738 0.034 0.000 0.907 233 Q HN 0.579 nan 8.270 nan 0.000 0.439 234 A N 0.541 123.404 122.820 0.071 0.000 1.930 234 A HA -0.131 4.194 4.320 0.008 0.000 0.217 234 A C 1.975 179.607 177.584 0.079 0.000 1.175 234 A CA 1.098 53.169 52.037 0.057 0.000 0.627 234 A CB -0.569 18.431 19.000 -0.001 0.000 0.815 234 A HN 0.431 nan 8.150 nan 0.000 0.443 235 L N -2.775 118.497 121.223 0.083 0.000 2.156 235 L HA -0.136 4.209 4.340 0.008 0.000 0.208 235 L C 2.383 179.342 176.870 0.149 0.000 1.095 235 L CA 1.157 56.060 54.840 0.106 0.000 0.770 235 L CB -0.454 41.659 42.059 0.090 0.000 0.914 235 L HN 0.722 nan 8.230 nan 0.000 0.439 236 W N 0.940 122.235 121.300 -0.008 0.000 2.342 236 W HA -0.220 4.419 4.660 -0.035 0.000 0.297 236 W C 2.273 178.794 176.519 0.003 0.000 1.213 236 W CA 1.503 58.843 57.345 -0.007 0.000 1.251 236 W CB -0.006 29.440 29.460 -0.024 0.000 1.136 236 W HN 0.091 nan 8.180 nan 0.000 0.526 237 A N -0.398 122.443 122.820 0.035 0.000 2.218 237 A HA 0.387 4.713 4.320 0.008 0.000 0.209 237 A C 1.774 179.307 177.584 -0.085 0.000 1.168 237 A CA 1.047 53.006 52.037 -0.130 0.000 0.804 237 A CB -0.938 18.065 19.000 0.004 0.000 0.834 237 A HN 0.892 nan 8.150 nan 0.000 0.482 238 G N -0.741 108.056 108.800 -0.005 0.000 2.136 238 G HA2 -0.210 3.755 3.960 0.008 0.000 0.242 238 G HA3 -0.210 3.755 3.960 0.008 0.000 0.242 238 G C 0.586 175.583 174.900 0.162 0.000 0.989 238 G CA 0.530 45.667 45.100 0.063 0.000 0.682 238 G HN 0.351 nan 8.290 nan 0.000 0.522 239 K N -0.794 119.659 120.400 0.088 0.000 2.387 239 K HA 0.281 4.606 4.320 0.008 0.000 0.203 239 K C 0.645 177.216 176.600 -0.048 0.000 1.030 239 K CA -0.440 55.813 56.287 -0.057 0.000 1.099 239 K CB 0.731 33.134 32.500 -0.162 0.000 0.863 239 K HN 0.386 nan 8.250 nan 0.000 0.529 240 L N 1.987 123.321 121.223 0.185 0.000 2.385 240 L HA 0.161 4.507 4.340 0.008 0.000 0.285 240 L C 0.376 177.568 176.870 0.536 0.000 1.125 240 L CA 0.147 55.121 54.840 0.223 0.000 0.890 240 L CB -0.143 41.982 42.059 0.111 0.000 1.251 240 L HN -0.080 nan 8.230 nan 0.000 0.445 241 F N 3.365 123.419 119.950 0.173 0.000 2.664 241 F HA 0.216 4.762 4.527 0.032 0.000 0.296 241 F C 1.103 177.072 175.800 0.283 0.000 1.125 241 F CA 0.053 58.168 58.000 0.192 0.000 1.444 241 F CB -0.522 38.564 39.000 0.144 0.000 1.114 241 F HN 0.600 nan 8.300 nan 0.000 0.576 242 H N -1.769 117.509 119.070 0.347 0.000 2.921 242 H HA 0.388 4.947 4.556 0.006 0.000 0.287 242 H C -1.705 173.696 175.328 0.123 0.000 1.434 242 H CA -0.761 55.438 56.048 0.250 0.000 1.178 242 H CB 1.324 31.170 29.762 0.140 0.000 1.836 242 H HN -0.040 nan 8.280 nan 0.000 0.495 243 I N 1.841 122.309 120.570 -0.170 0.000 2.827 243 I HA 0.245 4.420 4.170 0.008 0.000 0.298 243 I C -1.492 174.565 176.117 -0.101 0.000 1.235 243 I CA -0.668 60.576 61.300 -0.093 0.000 1.021 243 I CB 2.223 40.095 38.000 -0.213 0.000 1.259 243 I HN 0.442 nan 8.210 nan 0.000 0.427 244 D N 7.653 128.054 120.400 0.003 0.000 2.408 244 D HA 0.481 5.127 4.640 0.008 0.000 0.243 244 D C -0.796 175.422 176.300 -0.138 0.000 1.075 244 D CA -0.002 54.003 54.000 0.009 0.000 0.832 244 D CB 2.222 43.065 40.800 0.072 0.000 1.162 244 D HN 0.324 nan 8.370 nan 0.000 0.515 245 L N 3.084 124.190 121.223 -0.195 0.000 2.309 245 L HA 0.499 4.844 4.340 0.008 0.000 0.282 245 L C 0.391 177.291 176.870 0.050 0.000 1.036 245 L CA -0.587 54.119 54.840 -0.224 0.000 0.806 245 L CB 0.962 42.671 42.059 -0.583 0.000 1.220 245 L HN 0.457 nan 8.230 nan 0.000 0.429 246 N N 1.543 120.333 118.700 0.151 0.000 3.428 246 N HA 0.533 5.278 4.740 0.008 0.000 0.332 246 N C -1.019 174.591 175.510 0.167 0.000 1.452 246 N CA -0.381 52.796 53.050 0.213 0.000 0.865 246 N CB 0.936 39.488 38.487 0.108 0.000 1.871 246 N HN 0.541 nan 8.380 nan 0.000 0.474 247 G N -1.606 107.224 108.800 0.049 0.000 2.672 247 G HA2 0.586 4.551 3.960 0.008 0.000 0.292 247 G HA3 0.586 4.551 3.960 0.008 0.000 0.292 247 G C -1.941 172.920 174.900 -0.065 0.000 1.375 247 G CA -0.355 44.731 45.100 -0.023 0.000 0.890 247 G HN 0.680 nan 8.290 nan 0.000 0.476 248 Q N -0.430 119.320 119.800 -0.084 0.000 2.295 248 Q HA 0.508 4.853 4.340 0.008 0.000 0.268 248 Q C -0.983 174.958 176.000 -0.097 0.000 1.010 248 Q CA -0.503 55.234 55.803 -0.110 0.000 0.856 248 Q CB 1.730 30.403 28.738 -0.109 0.000 1.349 248 Q HN 0.405 nan 8.270 nan 0.000 0.412 249 S N 2.996 118.629 115.700 -0.112 0.000 3.940 249 S HA 0.625 5.100 4.470 0.008 0.000 0.210 249 S C 0.486 175.043 174.600 -0.072 0.000 1.419 249 S CA 0.037 58.188 58.200 -0.081 0.000 0.912 249 S CB -0.313 62.843 63.200 -0.073 0.000 1.489 249 S HN 1.138 nan 8.310 nan 0.000 0.469 250 G N 2.296 111.062 108.800 -0.057 0.000 2.645 250 G HA2 -0.242 3.723 3.960 0.008 0.000 0.239 250 G HA3 -0.242 3.723 3.960 0.008 0.000 0.239 250 G C -0.402 174.473 174.900 -0.042 0.000 1.331 250 G CA -0.749 44.328 45.100 -0.037 0.000 0.890 250 G HN 0.583 nan 8.290 nan 0.000 0.572 251 I N 2.311 122.870 120.570 -0.019 0.000 2.308 251 I HA 0.489 4.664 4.170 0.008 0.000 0.293 251 I C 0.730 176.850 176.117 0.004 0.000 1.078 251 I CA 0.323 61.619 61.300 -0.007 0.000 1.292 251 I CB 0.328 38.333 38.000 0.007 0.000 1.423 251 I HN 0.853 nan 8.210 nan 0.000 0.493 252 K N 4.909 125.307 120.400 -0.003 0.000 2.889 252 K HA 0.256 4.581 4.320 0.008 0.000 0.290 252 K C -0.865 175.762 176.600 0.045 0.000 1.035 252 K CA -1.102 55.215 56.287 0.050 0.000 0.776 252 K CB 0.384 32.914 32.500 0.051 0.000 1.457 252 K HN 0.218 nan 8.250 nan 0.000 0.363 253 Y N 1.202 121.512 120.300 0.017 0.000 2.709 253 Y HA 0.059 4.615 4.550 0.009 0.000 0.348 253 Y C -0.145 175.755 175.900 0.000 0.000 1.267 253 Y CA -0.354 57.755 58.100 0.014 0.000 1.486 253 Y CB -0.125 38.353 38.460 0.031 0.000 1.356 253 Y HN 0.488 nan 8.280 nan 0.000 0.639 254 D N 2.760 123.176 120.400 0.027 0.000 2.338 254 D HA 0.021 4.666 4.640 0.008 0.000 0.255 254 D C -0.064 176.148 176.300 -0.146 0.000 1.237 254 D CA -0.272 53.673 54.000 -0.092 0.000 0.883 254 D CB 1.322 42.105 40.800 -0.028 0.000 1.087 254 D HN 0.871 nan 8.370 nan 0.000 0.485 255 Q N 0.862 120.463 119.800 -0.332 0.000 2.212 255 Q HA -0.066 4.280 4.340 0.008 0.000 0.199 255 Q C -0.356 175.552 176.000 -0.152 0.000 0.950 255 Q CA 0.229 55.881 55.803 -0.253 0.000 0.863 255 Q CB 0.091 28.633 28.738 -0.327 0.000 0.944 255 Q HN 0.479 nan 8.270 nan 0.000 0.465 256 D N 0.520 120.844 120.400 -0.127 0.000 2.746 256 D HA -0.161 4.484 4.640 0.008 0.000 0.241 256 D C -0.771 175.530 176.300 0.001 0.000 1.140 256 D CA 0.646 54.602 54.000 -0.073 0.000 0.707 256 D CB -1.393 39.324 40.800 -0.137 0.000 1.034 256 D HN 0.247 nan 8.370 nan 0.000 0.423 257 L N -0.377 120.850 121.223 0.006 0.000 2.476 257 L HA 0.232 4.577 4.340 0.008 0.000 0.255 257 L C 1.792 178.740 176.870 0.130 0.000 1.218 257 L CA -0.585 54.287 54.840 0.052 0.000 0.819 257 L CB 0.323 42.376 42.059 -0.010 0.000 1.119 257 L HN 0.185 nan 8.230 nan 0.000 0.485 258 R N 0.463 121.025 120.500 0.105 0.000 2.694 258 R HA 0.077 4.423 4.340 0.008 0.000 0.268 258 R C -0.482 175.793 176.300 -0.042 0.000 1.061 258 R CA -0.552 55.518 56.100 -0.050 0.000 1.133 258 R CB 0.278 30.458 30.300 -0.200 0.000 1.020 258 R HN 0.326 nan 8.270 nan 0.000 0.475 259 F N 1.724 121.570 119.950 -0.174 0.000 2.578 259 F HA 0.271 4.803 4.527 0.009 0.000 0.376 259 F C 1.242 176.986 175.800 -0.093 0.000 1.085 259 F CA 1.594 59.561 58.000 -0.055 0.000 1.260 259 F CB 0.727 39.806 39.000 0.132 0.000 1.095 259 F HN 0.932 nan 8.300 nan 0.000 0.573 260 G N 3.323 111.562 108.800 -0.935 0.000 2.424 260 G HA2 -0.068 3.897 3.960 0.008 0.000 0.207 260 G HA3 -0.068 3.897 3.960 0.008 0.000 0.207 260 G C 0.231 174.907 174.900 -0.373 0.000 1.061 260 G CA -0.091 44.596 45.100 -0.688 0.000 0.657 260 G HN 1.255 nan 8.290 nan 0.000 0.508 261 A N 0.343 123.013 122.820 -0.250 0.000 2.313 261 A HA 0.827 5.152 4.320 0.008 0.000 0.261 261 A C 1.828 179.333 177.584 -0.132 0.000 1.090 261 A CA 2.004 53.948 52.037 -0.154 0.000 0.807 261 A CB 0.205 19.146 19.000 -0.098 0.000 1.055 261 A HN 2.586 nan 8.150 nan 0.000 0.492 262 G N 0.081 108.822 108.800 -0.099 0.000 2.669 262 G HA2 -0.192 3.773 3.960 0.008 0.000 0.250 262 G HA3 -0.192 3.773 3.960 0.008 0.000 0.250 262 G C -0.076 174.778 174.900 -0.076 0.000 1.247 262 G CA 0.428 45.479 45.100 -0.082 0.000 0.958 262 G HN 1.131 nan 8.290 nan 0.000 0.559 263 D N 1.739 122.100 120.400 -0.064 0.000 2.483 263 D HA 0.397 5.042 4.640 0.008 0.000 0.220 263 D C 1.660 177.926 176.300 -0.058 0.000 1.173 263 D CA -0.275 53.701 54.000 -0.040 0.000 0.964 263 D CB 0.757 41.555 40.800 -0.003 0.000 1.046 263 D HN 0.426 nan 8.370 nan 0.000 0.517 264 L N 4.693 125.862 121.223 -0.090 0.000 2.046 264 L HA -0.085 4.260 4.340 0.008 0.000 0.208 264 L C 2.020 178.836 176.870 -0.090 0.000 1.077 264 L CA 1.637 56.398 54.840 -0.133 0.000 0.747 264 L CB -0.210 41.762 42.059 -0.145 0.000 0.896 264 L HN 0.272 nan 8.230 nan 0.000 0.432 265 R N -0.437 120.033 120.500 -0.049 0.000 2.092 265 R HA -0.035 4.310 4.340 0.008 0.000 0.231 265 R C 2.153 178.520 176.300 0.111 0.000 1.119 265 R CA 1.173 57.257 56.100 -0.027 0.000 0.970 265 R CB -0.651 29.662 30.300 0.021 0.000 0.864 265 R HN 0.547 nan 8.270 nan 0.000 0.440 266 A N 1.038 123.956 122.820 0.163 0.000 1.972 266 A HA -0.100 4.225 4.320 0.008 0.000 0.219 266 A C 2.316 180.029 177.584 0.215 0.000 1.169 266 A CA 1.684 53.864 52.037 0.237 0.000 0.635 266 A CB -0.382 18.725 19.000 0.177 0.000 0.810 266 A HN 0.370 nan 8.150 nan 0.000 0.446 267 A N -1.199 121.688 122.820 0.112 0.000 1.969 267 A HA 0.049 4.374 4.320 0.008 0.000 0.218 267 A C 1.964 179.602 177.584 0.091 0.000 1.169 267 A CA 1.429 53.545 52.037 0.132 0.000 0.635 267 A CB -0.630 18.191 19.000 -0.299 0.000 0.810 267 A HN 0.657 nan 8.150 nan 0.000 0.445 268 F N -0.614 119.240 119.950 -0.159 0.000 2.051 268 F HA -0.173 4.360 4.527 0.010 0.000 0.296 268 F C 2.026 177.692 175.800 -0.223 0.000 1.122 268 F CA 1.640 59.454 58.000 -0.309 0.000 1.201 268 F CB -0.763 37.881 39.000 -0.593 0.000 0.978 268 F HN 0.395 nan 8.300 nan 0.000 0.472 269 W N -0.107 121.100 121.300 -0.154 0.000 2.392 269 W HA -0.161 4.504 4.660 0.010 0.000 0.279 269 W C 2.177 178.602 176.519 -0.157 0.000 1.225 269 W CA 0.418 57.639 57.345 -0.207 0.000 1.233 269 W CB -0.407 29.038 29.460 -0.024 0.000 1.122 269 W HN 0.183 nan 8.180 nan 0.000 0.561 270 L N -0.093 121.213 121.223 0.138 0.000 2.023 270 L HA -0.126 4.219 4.340 0.008 0.000 0.205 270 L C 2.118 178.991 176.870 0.004 0.000 1.073 270 L CA 1.820 56.730 54.840 0.118 0.000 0.745 270 L CB -1.241 40.974 42.059 0.261 0.000 0.900 270 L HN -0.164 nan 8.230 nan 0.000 0.435 271 V N 0.163 120.029 119.914 -0.080 0.000 2.407 271 V HA -0.288 3.837 4.120 0.008 0.000 0.248 271 V C 2.336 178.323 176.094 -0.179 0.000 1.055 271 V CA 1.896 64.074 62.300 -0.203 0.000 1.049 271 V CB -0.784 30.799 31.823 -0.400 0.000 0.662 271 V HN 0.596 nan 8.190 nan 0.000 0.455 272 D N -0.253 119.973 120.400 -0.289 0.000 2.123 272 D HA -0.196 4.449 4.640 0.008 0.000 0.196 272 D C 2.109 178.392 176.300 -0.029 0.000 0.992 272 D CA 1.364 55.249 54.000 -0.192 0.000 0.833 272 D CB -0.101 40.536 40.800 -0.272 0.000 0.954 272 D HN 0.364 nan 8.370 nan 0.000 0.455 273 L N -0.266 120.955 121.223 -0.004 0.000 2.005 273 L HA -0.106 4.239 4.340 0.008 0.000 0.207 273 L C 2.353 179.240 176.870 0.029 0.000 1.072 273 L CA 0.922 55.774 54.840 0.020 0.000 0.744 273 L CB -0.220 41.840 42.059 0.003 0.000 0.895 273 L HN 0.194 nan 8.230 nan 0.000 0.433 274 L N -0.713 120.528 121.223 0.031 0.000 2.141 274 L HA -0.181 4.164 4.340 0.008 0.000 0.209 274 L C 2.566 179.523 176.870 0.145 0.000 1.094 274 L CA 0.864 55.760 54.840 0.094 0.000 0.763 274 L CB -0.443 41.693 42.059 0.127 0.000 0.908 274 L HN 0.260 nan 8.230 nan 0.000 0.437 275 E N -0.452 119.809 120.200 0.101 0.000 2.122 275 E HA -0.053 4.302 4.350 0.008 0.000 0.190 275 E C 2.426 179.070 176.600 0.073 0.000 0.977 275 E CA 0.885 57.344 56.400 0.098 0.000 0.820 275 E CB -0.062 29.686 29.700 0.081 0.000 0.770 275 E HN 0.311 nan 8.360 nan 0.000 0.462 276 S N 1.324 117.060 115.700 0.060 0.000 2.382 276 S HA -0.109 4.366 4.470 0.008 0.000 0.228 276 S C 2.093 176.730 174.600 0.061 0.000 1.027 276 S CA 1.017 59.252 58.200 0.057 0.000 0.991 276 S CB -0.145 63.090 63.200 0.058 0.000 0.823 276 S HN 0.374 nan 8.310 nan 0.000 0.469 277 A N 0.641 123.505 122.820 0.073 0.000 1.972 277 A HA 0.269 4.594 4.320 0.008 0.000 0.219 277 A C 1.939 179.576 177.584 0.088 0.000 1.169 277 A CA 1.578 53.666 52.037 0.084 0.000 0.635 277 A CB -1.078 17.984 19.000 0.104 0.000 0.810 277 A HN 1.118 nan 8.150 nan 0.000 0.446 278 G N -3.086 105.769 108.800 0.091 0.000 2.141 278 G HA2 -0.297 3.668 3.960 0.008 0.000 0.242 278 G HA3 -0.297 3.668 3.960 0.008 0.000 0.242 278 G C 0.096 175.037 174.900 0.070 0.000 0.982 278 G CA 0.170 45.307 45.100 0.061 0.000 0.662 278 G HN 1.132 nan 8.290 nan 0.000 0.527 279 Y N 1.265 121.569 120.300 0.005 0.000 2.881 279 Y HA 0.302 4.858 4.550 0.010 0.000 0.335 279 Y C 1.026 176.908 175.900 -0.030 0.000 1.263 279 Y CA 1.296 59.394 58.100 -0.003 0.000 1.572 279 Y CB 0.586 39.048 38.460 0.003 0.000 1.237 279 Y HN 0.316 nan 8.280 nan 0.000 0.568 280 E N 4.151 123.955 120.200 -0.660 0.000 2.812 280 E HA 0.241 4.596 4.350 0.008 0.000 0.211 280 E C 0.423 176.615 176.600 -0.681 0.000 0.986 280 E CA 0.013 56.085 56.400 -0.547 0.000 1.119 280 E CB -0.057 29.476 29.700 -0.278 0.000 1.046 280 E HN 0.943 nan 8.360 nan 0.000 0.474 281 G N 1.408 109.439 108.800 -1.280 0.000 2.508 281 G HA2 0.337 4.302 3.960 0.008 0.000 0.278 281 G HA3 0.337 4.302 3.960 0.008 0.000 0.278 281 G C -2.597 172.041 174.900 -0.437 0.000 1.389 281 G CA -1.018 43.668 45.100 -0.691 0.000 1.050 281 G HN 0.005 nan 8.290 nan 0.000 0.522 282 P HA 0.309 nan 4.420 nan 0.000 0.271 282 P C -0.595 176.623 177.300 -0.137 0.000 1.218 282 P CA -0.293 62.735 63.100 -0.119 0.000 0.780 282 P CB 0.612 32.310 31.700 -0.004 0.000 0.901 283 R N 1.627 121.985 120.500 -0.237 0.000 2.565 283 R HA 0.198 4.543 4.340 0.008 0.000 0.286 283 R C 0.120 176.030 176.300 -0.649 0.000 1.256 283 R CA -0.103 55.756 56.100 -0.403 0.000 1.238 283 R CB -0.775 29.279 30.300 -0.411 0.000 1.153 283 R HN 0.513 nan 8.270 nan 0.000 0.553 284 H N 3.411 122.060 119.070 -0.702 0.000 2.489 284 H HA 0.202 4.763 4.556 0.009 0.000 0.322 284 H C -0.816 174.050 175.328 -0.771 0.000 1.091 284 H CA -0.549 55.131 56.048 -0.613 0.000 1.291 284 H CB 0.585 30.180 29.762 -0.279 0.000 1.436 284 H HN 0.232 nan 8.280 nan 0.000 0.480 285 F N 3.316 122.820 119.950 -0.743 0.000 2.410 285 F HA 0.122 4.656 4.527 0.011 0.000 0.349 285 F C 0.748 176.308 175.800 -0.401 0.000 1.117 285 F CA -0.678 57.001 58.000 -0.536 0.000 1.104 285 F CB 0.986 39.547 39.000 -0.732 0.000 1.122 285 F HN 0.484 nan 8.300 nan 0.000 0.483 286 D N 5.430 125.883 120.400 0.089 0.000 2.460 286 D HA 0.200 4.845 4.640 0.008 0.000 0.268 286 D C -1.216 175.206 176.300 0.202 0.000 1.153 286 D CA -0.118 53.980 54.000 0.164 0.000 0.929 286 D CB 0.199 41.162 40.800 0.272 0.000 1.015 286 D HN 0.236 nan 8.370 nan 0.000 0.502 287 F N -0.072 119.878 119.950 0.001 0.000 2.640 287 F HA 0.668 5.199 4.527 0.007 0.000 0.324 287 F C -1.179 174.583 175.800 -0.064 0.000 1.077 287 F CA -1.212 56.774 58.000 -0.023 0.000 0.965 287 F CB 1.237 40.249 39.000 0.021 0.000 1.351 287 F HN -0.258 nan 8.300 nan 0.000 0.487 288 K N 2.537 122.609 120.400 -0.547 0.000 2.413 288 K HA 0.445 4.771 4.320 0.008 0.000 0.257 288 K C -2.839 173.546 176.600 -0.359 0.000 0.946 288 K CA -1.938 53.963 56.287 -0.642 0.000 0.823 288 K CB 1.852 33.831 32.500 -0.868 0.000 1.109 288 K HN 0.332 nan 8.250 nan 0.000 0.427 289 P HA 0.072 nan 4.420 nan 0.000 0.267 289 P C -2.524 174.901 177.300 0.207 0.000 1.205 289 P CA -1.104 62.055 63.100 0.097 0.000 0.765 289 P CB -0.074 31.654 31.700 0.046 0.000 0.828 290 P HA -0.044 nan 4.420 nan 0.000 0.267 290 P C 0.996 178.448 177.300 0.252 0.000 1.201 290 P CA 0.128 63.379 63.100 0.252 0.000 0.775 290 P CB 0.371 32.163 31.700 0.152 0.000 0.854 291 R N 0.611 121.267 120.500 0.259 0.000 2.307 291 R HA -0.045 4.300 4.340 0.008 0.000 0.199 291 R C 1.174 177.477 176.300 0.006 0.000 1.000 291 R CA 1.336 57.454 56.100 0.030 0.000 1.023 291 R CB -1.273 28.973 30.300 -0.091 0.000 0.908 291 R HN 0.450 nan 8.270 nan 0.000 0.473 292 T N -1.524 113.059 114.554 0.049 0.000 2.881 292 T HA -0.081 4.274 4.350 0.008 0.000 0.270 292 T C 0.490 175.196 174.700 0.010 0.000 1.068 292 T CA 0.701 62.817 62.100 0.027 0.000 1.131 292 T CB -0.114 68.779 68.868 0.041 0.000 0.871 292 T HN 0.207 nan 8.240 nan 0.000 0.479 293 E N 3.185 123.393 120.200 0.013 0.000 2.283 293 E HA 0.344 4.699 4.350 0.008 0.000 0.278 293 E C -0.099 176.479 176.600 -0.036 0.000 1.027 293 E CA -0.546 55.851 56.400 -0.004 0.000 0.843 293 E CB 1.099 30.802 29.700 0.005 0.000 1.062 293 E HN 0.677 nan 8.360 nan 0.000 0.401 294 D N 0.743 121.122 120.400 -0.034 0.000 2.403 294 D HA -0.005 4.640 4.640 0.008 0.000 0.278 294 D C 1.006 177.255 176.300 -0.085 0.000 1.230 294 D CA -0.555 53.417 54.000 -0.047 0.000 1.062 294 D CB 0.497 41.285 40.800 -0.019 0.000 1.119 294 D HN 0.280 nan 8.370 nan 0.000 0.557 295 I N -0.119 120.405 120.570 -0.076 0.000 2.500 295 I HA -0.094 4.081 4.170 0.008 0.000 0.252 295 I C 1.100 177.131 176.117 -0.144 0.000 1.142 295 I CA 1.183 62.387 61.300 -0.161 0.000 1.451 295 I CB -0.672 37.309 38.000 -0.031 0.000 1.093 295 I HN 0.339 nan 8.210 nan 0.000 0.430 296 D N 0.103 120.530 120.400 0.044 0.000 2.104 296 D HA -0.165 4.480 4.640 0.008 0.000 0.194 296 D C 2.243 178.580 176.300 0.062 0.000 0.994 296 D CA 1.657 55.743 54.000 0.144 0.000 0.830 296 D CB -0.554 40.314 40.800 0.113 0.000 0.959 296 D HN 0.457 nan 8.370 nan 0.000 0.452 297 G N 0.191 108.990 108.800 -0.001 0.000 2.432 297 G HA2 -0.220 3.745 3.960 0.008 0.000 0.219 297 G HA3 -0.220 3.745 3.960 0.008 0.000 0.219 297 G C 1.730 176.601 174.900 -0.049 0.000 1.135 297 G CA 0.585 45.681 45.100 -0.006 0.000 0.767 297 G HN 0.190 nan 8.290 nan 0.000 0.550 298 V N -0.230 119.570 119.914 -0.189 0.000 2.287 298 V HA -0.213 3.912 4.120 0.008 0.000 0.248 298 V C 2.442 178.366 176.094 -0.284 0.000 1.053 298 V CA 1.991 64.098 62.300 -0.321 0.000 1.027 298 V CB -0.643 30.770 31.823 -0.684 0.000 0.646 298 V HN 0.663 nan 8.190 nan 0.000 0.447 299 W N -0.319 120.996 121.300 0.025 0.000 2.436 299 W HA 0.076 4.741 4.660 0.008 0.000 0.284 299 W C 2.539 179.045 176.519 -0.021 0.000 1.225 299 W CA 0.573 57.910 57.345 -0.014 0.000 1.271 299 W CB -0.421 29.024 29.460 -0.024 0.000 1.114 299 W HN 0.161 nan 8.180 nan 0.000 0.559 300 A N -0.457 122.453 122.820 0.150 0.000 2.019 300 A HA -0.186 4.139 4.320 0.008 0.000 0.219 300 A C 1.991 179.591 177.584 0.026 0.000 1.164 300 A CA 2.027 54.110 52.037 0.077 0.000 0.644 300 A CB -0.806 18.226 19.000 0.054 0.000 0.805 300 A HN 0.200 nan 8.150 nan 0.000 0.449 301 S N -1.010 114.713 115.700 0.038 0.000 2.406 301 S HA 0.182 4.657 4.470 0.008 0.000 0.224 301 S C 2.148 176.643 174.600 -0.176 0.000 1.030 301 S CA 1.025 59.228 58.200 0.004 0.000 0.958 301 S CB -0.315 62.996 63.200 0.184 0.000 0.811 301 S HN 0.727 nan 8.310 nan 0.000 0.489 302 A N 1.277 124.068 122.820 -0.047 0.000 1.930 302 A HA 0.233 4.558 4.320 0.008 0.000 0.217 302 A C 2.330 179.795 177.584 -0.197 0.000 1.175 302 A CA 1.663 53.575 52.037 -0.207 0.000 0.627 302 A CB -1.098 17.814 19.000 -0.146 0.000 0.815 302 A HN 0.646 nan 8.150 nan 0.000 0.443 303 A N -0.461 122.308 122.820 -0.085 0.000 1.969 303 A HA 0.175 4.500 4.320 0.008 0.000 0.218 303 A C 2.338 179.840 177.584 -0.137 0.000 1.169 303 A CA 1.690 53.685 52.037 -0.070 0.000 0.635 303 A CB -1.223 17.776 19.000 -0.000 0.000 0.810 303 A HN 0.688 nan 8.150 nan 0.000 0.445 304 G N -0.824 107.873 108.800 -0.171 0.000 2.422 304 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 304 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 304 G C 1.572 176.297 174.900 -0.291 0.000 1.146 304 G CA 1.255 46.239 45.100 -0.195 0.000 0.769 304 G HN 0.499 nan 8.290 nan 0.000 0.547 305 C N 0.340 119.345 119.300 -0.491 0.000 2.413 305 C HA -0.057 4.408 4.460 0.008 0.000 0.277 305 C C 3.021 177.612 174.990 -0.665 0.000 1.228 305 C CA 1.331 59.895 59.018 -0.756 0.000 1.731 305 C CB -0.845 25.965 27.740 -1.550 0.000 2.042 305 C HN 0.486 nan 8.230 nan 0.000 0.468 306 M N -0.366 118.810 119.600 -0.706 0.000 2.086 306 M HA -0.158 4.327 4.480 0.008 0.000 0.261 306 M C 2.478 178.668 176.300 -0.183 0.000 1.067 306 M CA 1.615 56.516 55.300 -0.665 0.000 1.116 306 M CB -0.618 31.743 32.600 -0.399 0.000 1.348 306 M HN 0.367 nan 8.290 nan 0.000 0.407 307 R N 0.704 121.143 120.500 -0.102 0.000 2.091 307 R HA -0.157 4.188 4.340 0.008 0.000 0.238 307 R C 1.573 177.840 176.300 -0.055 0.000 1.136 307 R CA 2.109 58.196 56.100 -0.021 0.000 0.959 307 R CB -0.282 29.988 30.300 -0.049 0.000 0.856 307 R HN 0.487 nan 8.270 nan 0.000 0.437 308 N N -0.975 117.677 118.700 -0.080 0.000 2.142 308 N HA -0.208 4.537 4.740 0.008 0.000 0.186 308 N C 1.524 177.073 175.510 0.066 0.000 1.023 308 N CA 1.167 54.160 53.050 -0.094 0.000 0.852 308 N CB -0.199 38.165 38.487 -0.205 0.000 0.998 308 N HN 0.206 nan 8.380 nan 0.000 0.424 309 Y N 1.519 121.936 120.300 0.195 0.000 2.224 309 Y HA -0.051 4.503 4.550 0.007 0.000 0.289 309 Y C 1.806 177.882 175.900 0.294 0.000 1.146 309 Y CA 1.200 59.544 58.100 0.407 0.000 1.182 309 Y CB -0.139 38.604 38.460 0.473 0.000 0.983 309 Y HN 0.038 nan 8.280 nan 0.000 0.524 310 L N -0.889 120.605 121.223 0.452 0.000 2.179 310 L HA -0.160 4.185 4.340 0.008 0.000 0.208 310 L C 2.260 179.260 176.870 0.217 0.000 1.096 310 L CA 0.846 55.936 54.840 0.416 0.000 0.779 310 L CB -0.382 41.950 42.059 0.455 0.000 0.922 310 L HN 0.236 nan 8.230 nan 0.000 0.443 311 I N -0.175 120.342 120.570 -0.089 0.000 2.179 311 I HA -0.332 3.843 4.170 0.008 0.000 0.242 311 I C 2.409 178.514 176.117 -0.020 0.000 1.088 311 I CA 1.402 62.542 61.300 -0.267 0.000 1.357 311 I CB -0.212 37.493 38.000 -0.491 0.000 1.051 311 I HN 0.209 nan 8.210 nan 0.000 0.409 312 L N 0.602 121.814 121.223 -0.018 0.000 2.083 312 L HA -0.249 4.097 4.340 0.008 0.000 0.209 312 L C 2.650 179.527 176.870 0.012 0.000 1.083 312 L CA 1.450 56.297 54.840 0.012 0.000 0.752 312 L CB -0.565 41.455 42.059 -0.065 0.000 0.899 312 L HN 0.264 nan 8.230 nan 0.000 0.433 313 K N 0.306 120.714 120.400 0.013 0.000 2.057 313 K HA -0.244 4.081 4.320 0.008 0.000 0.206 313 K C 2.099 178.768 176.600 0.115 0.000 1.050 313 K CA 1.570 57.888 56.287 0.052 0.000 0.935 313 K CB -0.044 32.561 32.500 0.175 0.000 0.715 313 K HN 0.263 nan 8.250 nan 0.000 0.439 314 E N 0.278 120.580 120.200 0.170 0.000 2.077 314 E HA -0.201 4.154 4.350 0.008 0.000 0.193 314 E C 1.933 178.648 176.600 0.191 0.000 0.989 314 E CA 0.886 57.403 56.400 0.195 0.000 0.800 314 E CB 0.161 30.033 29.700 0.286 0.000 0.746 314 E HN 0.199 nan 8.360 nan 0.000 0.452 315 R N 0.170 120.789 120.500 0.197 0.000 2.092 315 R HA -0.017 4.328 4.340 0.008 0.000 0.231 315 R C 2.207 178.714 176.300 0.346 0.000 1.119 315 R CA 1.121 57.369 56.100 0.245 0.000 0.970 315 R CB -0.986 29.419 30.300 0.175 0.000 0.864 315 R HN 0.243 nan 8.270 nan 0.000 0.440 316 A N 1.233 124.246 122.820 0.322 0.000 1.898 316 A HA 0.028 4.353 4.320 0.008 0.000 0.216 316 A C 2.380 180.074 177.584 0.183 0.000 1.181 316 A CA 1.561 53.719 52.037 0.202 0.000 0.620 316 A CB -0.539 18.321 19.000 -0.234 0.000 0.819 316 A HN 0.305 nan 8.150 nan 0.000 0.442 317 A N -0.061 122.835 122.820 0.127 0.000 1.902 317 A HA 0.135 4.460 4.320 0.008 0.000 0.217 317 A C 2.453 180.086 177.584 0.081 0.000 1.181 317 A CA 2.115 54.210 52.037 0.097 0.000 0.623 317 A CB -0.887 18.169 19.000 0.093 0.000 0.818 317 A HN 1.022 nan 8.150 nan 0.000 0.443 318 A N -1.397 121.488 122.820 0.107 0.000 1.968 318 A HA 0.094 4.419 4.320 0.008 0.000 0.217 318 A C 1.983 179.462 177.584 -0.175 0.000 1.169 318 A CA 1.342 53.421 52.037 0.070 0.000 0.638 318 A CB -0.635 18.492 19.000 0.212 0.000 0.812 318 A HN 0.698 nan 8.150 nan 0.000 0.446 319 F N 0.917 120.602 119.950 -0.442 0.000 2.075 319 F HA -0.167 4.365 4.527 0.008 0.000 0.297 319 F C 2.266 177.910 175.800 -0.259 0.000 1.113 319 F CA 1.828 59.405 58.000 -0.704 0.000 1.218 319 F CB -0.110 38.791 39.000 -0.165 0.000 0.984 319 F HN 0.042 nan 8.300 nan 0.000 0.472 320 R N 0.642 121.054 120.500 -0.147 0.000 2.148 320 R HA 0.041 4.386 4.340 0.008 0.000 0.227 320 R C 2.161 178.359 176.300 -0.171 0.000 1.103 320 R CA 1.029 57.008 56.100 -0.202 0.000 0.983 320 R CB -1.462 28.842 30.300 0.007 0.000 0.874 320 R HN 0.435 nan 8.270 nan 0.000 0.451 321 A N 1.020 123.773 122.820 -0.112 0.000 2.208 321 A HA -0.051 4.274 4.320 0.008 0.000 0.209 321 A C 0.393 177.936 177.584 -0.068 0.000 1.161 321 A CA -0.072 51.927 52.037 -0.063 0.000 0.782 321 A CB -0.140 18.852 19.000 -0.013 0.000 0.816 321 A HN 0.083 nan 8.150 nan 0.000 0.477 322 D N -0.090 120.238 120.400 -0.121 0.000 2.343 322 D HA 0.236 4.881 4.640 0.008 0.000 0.255 322 D C -1.676 174.587 176.300 -0.061 0.000 1.187 322 D CA -2.144 51.824 54.000 -0.053 0.000 0.875 322 D CB 1.172 41.958 40.800 -0.023 0.000 1.136 322 D HN -0.034 nan 8.370 nan 0.000 0.469 323 P HA -0.175 nan 4.420 nan 0.000 0.217 323 P C 1.053 178.345 177.300 -0.014 0.000 1.151 323 P CA 1.000 64.092 63.100 -0.014 0.000 0.849 323 P CB 0.338 32.041 31.700 0.004 0.000 0.787 324 E N -0.581 119.622 120.200 0.004 0.000 2.051 324 E HA -0.115 4.240 4.350 0.008 0.000 0.192 324 E C 2.118 178.714 176.600 -0.005 0.000 0.991 324 E CA 1.028 57.439 56.400 0.018 0.000 0.799 324 E CB -1.081 28.653 29.700 0.055 0.000 0.748 324 E HN 0.069 nan 8.360 nan 0.000 0.449 325 V N 1.100 120.973 119.914 -0.069 0.000 2.407 325 V HA -0.257 3.868 4.120 0.008 0.000 0.248 325 V C 2.430 178.437 176.094 -0.145 0.000 1.055 325 V CA 1.674 63.861 62.300 -0.188 0.000 1.049 325 V CB -0.431 31.035 31.823 -0.595 0.000 0.662 325 V HN 0.177 nan 8.190 nan 0.000 0.455 326 Q N -0.029 119.701 119.800 -0.118 0.000 2.084 326 Q HA -0.218 4.127 4.340 0.008 0.000 0.202 326 Q C 2.287 178.272 176.000 -0.025 0.000 0.978 326 Q CA 2.133 57.893 55.803 -0.070 0.000 0.844 326 Q CB -0.320 28.386 28.738 -0.052 0.000 0.898 326 Q HN 0.755 nan 8.270 nan 0.000 0.426 327 E N -0.794 119.399 120.200 -0.013 0.000 2.072 327 E HA -0.183 4.172 4.350 0.008 0.000 0.191 327 E C 1.747 178.360 176.600 0.022 0.000 0.985 327 E CA 0.929 57.333 56.400 0.007 0.000 0.801 327 E CB -0.127 29.578 29.700 0.010 0.000 0.750 327 E HN 0.366 nan 8.360 nan 0.000 0.452 328 A N 1.052 123.891 122.820 0.032 0.000 1.933 328 A HA -0.157 4.168 4.320 0.008 0.000 0.218 328 A C 2.188 179.823 177.584 0.085 0.000 1.175 328 A CA 1.142 53.218 52.037 0.066 0.000 0.628 328 A CB -0.639 18.415 19.000 0.090 0.000 0.814 328 A HN 0.321 nan 8.150 nan 0.000 0.444 329 L N -1.248 120.015 121.223 0.067 0.000 2.083 329 L HA -0.171 4.174 4.340 0.008 0.000 0.209 329 L C 2.886 179.799 176.870 0.071 0.000 1.083 329 L CA 1.285 56.174 54.840 0.081 0.000 0.752 329 L CB -0.417 41.667 42.059 0.041 0.000 0.899 329 L HN 0.354 nan 8.230 nan 0.000 0.433 330 R N -0.231 120.296 120.500 0.044 0.000 2.075 330 R HA -0.104 4.241 4.340 0.008 0.000 0.232 330 R C 2.408 178.731 176.300 0.038 0.000 1.126 330 R CA 1.289 57.410 56.100 0.036 0.000 0.963 330 R CB -0.441 29.873 30.300 0.022 0.000 0.858 330 R HN 0.336 nan 8.270 nan 0.000 0.435 331 A N 0.377 123.221 122.820 0.039 0.000 1.972 331 A HA -0.099 4.226 4.320 0.008 0.000 0.219 331 A C 1.827 179.425 177.584 0.025 0.000 1.169 331 A CA 1.535 53.589 52.037 0.028 0.000 0.635 331 A CB -0.093 18.926 19.000 0.031 0.000 0.810 331 A HN 0.194 nan 8.150 nan 0.000 0.446 332 S N -1.248 114.494 115.700 0.071 0.000 2.597 332 S HA 0.262 4.737 4.470 0.008 0.000 0.224 332 S C 0.317 174.999 174.600 0.137 0.000 0.955 332 S CA -0.210 58.053 58.200 0.105 0.000 0.933 332 S CB -0.015 63.383 63.200 0.329 0.000 0.788 332 S HN 0.522 nan 8.310 nan 0.000 0.488 333 R N 0.286 120.833 120.500 0.079 0.000 3.387 333 R HA -0.172 4.173 4.340 0.008 0.000 0.254 333 R C 0.442 176.792 176.300 0.083 0.000 1.006 333 R CA 0.139 56.280 56.100 0.067 0.000 0.677 333 R CB -2.606 27.722 30.300 0.047 0.000 1.063 333 R HN 0.334 nan 8.270 nan 0.000 0.453 334 L N -0.047 121.233 121.223 0.094 0.000 2.265 334 L HA -0.178 4.167 4.340 0.008 0.000 0.215 334 L C 2.099 178.995 176.870 0.043 0.000 1.117 334 L CA 2.008 56.889 54.840 0.070 0.000 0.782 334 L CB -0.247 41.851 42.059 0.065 0.000 0.914 334 L HN 0.424 nan 8.230 nan 0.000 0.441 335 D N -0.971 119.453 120.400 0.040 0.000 2.123 335 D HA -0.206 4.439 4.640 0.008 0.000 0.200 335 D C 1.782 178.098 176.300 0.027 0.000 0.976 335 D CA 0.999 55.016 54.000 0.029 0.000 0.831 335 D CB -0.428 40.387 40.800 0.025 0.000 0.974 335 D HN 0.320 nan 8.370 nan 0.000 0.469 336 E N -0.371 119.847 120.200 0.030 0.000 2.118 336 E HA -0.131 4.224 4.350 0.008 0.000 0.195 336 E C 2.015 178.628 176.600 0.022 0.000 0.992 336 E CA 0.380 56.795 56.400 0.026 0.000 0.804 336 E CB -0.183 29.535 29.700 0.029 0.000 0.741 336 E HN 0.176 nan 8.360 nan 0.000 0.458 337 L N 0.616 121.854 121.223 0.025 0.000 2.189 337 L HA -0.170 4.175 4.340 0.008 0.000 0.214 337 L C 2.018 178.891 176.870 0.006 0.000 1.097 337 L CA 1.895 56.742 54.840 0.013 0.000 0.764 337 L CB -0.305 41.760 42.059 0.011 0.000 0.900 337 L HN 0.014 nan 8.230 nan 0.000 0.436 338 A N -1.716 121.111 122.820 0.012 0.000 2.123 338 A HA 0.025 4.350 4.320 0.008 0.000 0.214 338 A C 1.151 178.744 177.584 0.016 0.000 1.152 338 A CA 0.008 52.054 52.037 0.014 0.000 0.728 338 A CB -0.374 18.637 19.000 0.018 0.000 0.814 338 A HN 0.561 nan 8.150 nan 0.000 0.464 339 Q N 1.347 121.155 119.800 0.014 0.000 2.314 339 Q HA 0.292 4.637 4.340 0.008 0.000 0.258 339 Q C -2.277 173.730 176.000 0.011 0.000 0.954 339 Q CA -2.045 53.766 55.803 0.014 0.000 0.890 339 Q CB 0.496 29.242 28.738 0.013 0.000 1.210 339 Q HN 0.294 nan 8.270 nan 0.000 0.410 340 P HA -0.076 nan 4.420 nan 0.000 0.265 340 P C -0.015 177.287 177.300 0.002 0.000 1.193 340 P CA 0.181 63.286 63.100 0.009 0.000 0.765 340 P CB 0.861 32.568 31.700 0.012 0.000 0.823 341 T N 1.573 116.125 114.554 -0.004 0.000 2.759 341 T HA -0.059 4.296 4.350 0.008 0.000 0.269 341 T C 1.081 175.774 174.700 -0.013 0.000 1.042 341 T CA 1.942 64.034 62.100 -0.013 0.000 1.140 341 T CB -0.158 68.698 68.868 -0.021 0.000 0.864 341 T HN 0.696 nan 8.240 nan 0.000 0.455 342 A N 0.280 123.096 122.820 -0.007 0.000 3.464 342 A HA 0.681 5.006 4.320 0.008 0.000 0.243 342 A C -0.106 177.478 177.584 -0.000 0.000 1.100 342 A CA -0.426 51.608 52.037 -0.005 0.000 0.957 342 A CB 0.138 19.131 19.000 -0.011 0.000 1.340 342 A HN 0.357 nan 8.150 nan 0.000 0.645 343 A N 2.129 124.951 122.820 0.003 0.000 2.415 343 A HA 0.621 4.947 4.320 0.008 0.000 0.309 343 A C 0.551 178.138 177.584 0.005 0.000 1.356 343 A CA 0.505 52.545 52.037 0.006 0.000 0.998 343 A CB -0.107 18.898 19.000 0.008 0.000 1.145 343 A HN 1.262 nan 8.150 nan 0.000 0.545 344 D N 1.224 121.627 120.400 0.004 0.000 4.383 344 D HA 0.029 4.674 4.640 0.008 0.000 0.154 344 D C 0.345 176.646 176.300 0.001 0.000 0.416 344 D CA 0.628 54.630 54.000 0.003 0.000 0.604 344 D CB -1.663 39.140 40.800 0.005 0.000 1.641 344 D HN 2.000 nan 8.370 nan 0.000 0.062 345 G N 0.087 108.887 108.800 0.000 0.000 2.860 345 G HA2 -0.171 3.794 3.960 0.008 0.000 0.553 345 G HA3 -0.171 3.794 3.960 0.008 0.000 0.553 345 G C 0.781 175.678 174.900 -0.005 0.000 1.439 345 G CA 0.268 45.367 45.100 -0.002 0.000 0.879 345 G HN 0.860 nan 8.290 nan 0.000 0.545 346 V N 0.312 120.221 119.914 -0.007 0.000 2.626 346 V HA -0.105 4.020 4.120 0.008 0.000 0.252 346 V C 2.657 178.744 176.094 -0.012 0.000 1.067 346 V CA 3.320 65.613 62.300 -0.012 0.000 1.081 346 V CB -0.195 31.620 31.823 -0.014 0.000 0.686 346 V HN 0.834 nan 8.190 nan 0.000 0.468 347 Q N -0.511 119.284 119.800 -0.008 0.000 2.020 347 Q HA -0.230 4.115 4.340 0.008 0.000 0.198 347 Q C 2.192 178.190 176.000 -0.003 0.000 0.974 347 Q CA 2.014 57.813 55.803 -0.007 0.000 0.829 347 Q CB -0.097 28.638 28.738 -0.005 0.000 0.894 347 Q HN 0.571 nan 8.270 nan 0.000 0.433 348 E N 0.051 120.250 120.200 -0.000 0.000 2.274 348 E HA -0.117 4.238 4.350 0.008 0.000 0.194 348 E C 1.634 178.236 176.600 0.004 0.000 0.996 348 E CA 0.269 56.671 56.400 0.004 0.000 0.840 348 E CB -0.119 29.585 29.700 0.005 0.000 0.772 348 E HN 0.326 nan 8.360 nan 0.000 0.491 349 L N -0.160 121.062 121.223 -0.001 0.000 2.017 349 L HA -0.138 4.207 4.340 0.008 0.000 0.208 349 L C 1.806 178.674 176.870 -0.002 0.000 1.073 349 L CA 1.462 56.300 54.840 -0.003 0.000 0.745 349 L CB -0.611 41.440 42.059 -0.013 0.000 0.894 349 L HN 0.186 nan 8.230 nan 0.000 0.432 350 L N -0.073 121.144 121.223 -0.011 0.000 2.131 350 L HA -0.060 4.285 4.340 0.008 0.000 0.210 350 L C 2.355 179.225 176.870 -0.001 0.000 1.092 350 L CA 1.848 56.678 54.840 -0.017 0.000 0.759 350 L CB -1.599 40.445 42.059 -0.025 0.000 0.903 350 L HN 0.453 nan 8.230 nan 0.000 0.435 351 A N -2.082 120.743 122.820 0.008 0.000 2.308 351 A HA 0.035 4.360 4.320 0.008 0.000 0.217 351 A C 0.681 178.283 177.584 0.030 0.000 1.216 351 A CA -0.162 51.886 52.037 0.018 0.000 0.864 351 A CB -0.336 18.672 19.000 0.013 0.000 0.902 351 A HN 0.248 nan 8.150 nan 0.000 0.499 352 D N 0.735 121.155 120.400 0.034 0.000 2.435 352 D HA 0.153 4.798 4.640 0.008 0.000 0.230 352 D C 1.092 177.435 176.300 0.072 0.000 1.215 352 D CA -0.148 53.879 54.000 0.044 0.000 0.947 352 D CB 0.196 41.017 40.800 0.036 0.000 1.048 352 D HN 0.278 nan 8.370 nan 0.000 0.512 353 R N 0.960 121.504 120.500 0.073 0.000 2.249 353 R HA -0.117 4.228 4.340 0.008 0.000 0.230 353 R C 1.860 178.224 176.300 0.107 0.000 1.121 353 R CA 1.522 57.679 56.100 0.096 0.000 0.997 353 R CB -0.123 30.220 30.300 0.072 0.000 0.867 353 R HN 0.448 nan 8.270 nan 0.000 0.465 354 T N -2.937 111.675 114.554 0.096 0.000 3.088 354 T HA 0.151 4.506 4.350 0.008 0.000 0.259 354 T C 1.786 176.579 174.700 0.155 0.000 1.122 354 T CA 0.620 62.794 62.100 0.123 0.000 1.095 354 T CB 0.309 69.240 68.868 0.105 0.000 0.930 354 T HN 0.178 nan 8.240 nan 0.000 0.508 355 A N -0.674 122.212 122.820 0.111 0.000 2.119 355 A HA 0.439 4.764 4.320 0.008 0.000 0.216 355 A C 1.515 179.190 177.584 0.152 0.000 1.152 355 A CA 0.503 52.575 52.037 0.057 0.000 0.708 355 A CB -0.440 18.583 19.000 0.038 0.000 0.805 355 A HN 0.587 nan 8.150 nan 0.000 0.460 356 F N -1.520 118.462 119.950 0.054 0.000 1.835 356 F HA 0.228 4.760 4.527 0.008 0.000 0.231 356 F C 1.555 177.426 175.800 0.117 0.000 1.216 356 F CA 0.543 58.588 58.000 0.075 0.000 1.310 356 F CB -0.276 38.739 39.000 0.025 0.000 1.827 356 F HN 0.060 nan 8.300 nan 0.000 0.352 357 E N 0.618 120.891 120.200 0.121 0.000 2.097 357 E HA -0.158 4.197 4.350 0.008 0.000 0.196 357 E C 0.468 177.048 176.600 -0.033 0.000 1.000 357 E CA 1.926 58.344 56.400 0.029 0.000 0.804 357 E CB -0.146 29.629 29.700 0.125 0.000 0.740 357 E HN 0.356 nan 8.360 nan 0.000 0.454 358 D N -0.910 119.506 120.400 0.026 0.000 2.593 358 D HA 0.059 4.704 4.640 0.008 0.000 0.241 358 D C -0.743 175.585 176.300 0.046 0.000 1.257 358 D CA -0.304 53.703 54.000 0.012 0.000 0.828 358 D CB -0.006 40.809 40.800 0.026 0.000 1.049 358 D HN 0.038 nan 8.370 nan 0.000 0.490 359 F N 2.212 122.103 119.950 -0.100 0.000 2.427 359 F HA 0.216 4.749 4.527 0.010 0.000 0.352 359 F C 0.294 176.030 175.800 -0.106 0.000 1.100 359 F CA -0.899 57.049 58.000 -0.086 0.000 1.191 359 F CB 0.958 39.904 39.000 -0.090 0.000 1.128 359 F HN -0.280 nan 8.300 nan 0.000 0.533 360 D N 5.390 125.329 120.400 -0.769 0.000 2.428 360 D HA 0.137 4.782 4.640 0.008 0.000 0.221 360 D C 0.871 176.656 176.300 -0.859 0.000 1.123 360 D CA -0.231 53.401 54.000 -0.614 0.000 0.869 360 D CB 0.990 41.560 40.800 -0.383 0.000 1.032 360 D HN 0.422 nan 8.370 nan 0.000 0.506 361 V N 1.096 120.698 119.914 -0.519 0.000 3.380 361 V HA 0.029 4.154 4.120 0.008 0.000 0.268 361 V C 0.923 176.910 176.094 -0.177 0.000 1.168 361 V CA 0.912 63.044 62.300 -0.280 0.000 1.156 361 V CB -0.017 31.802 31.823 -0.006 0.000 0.785 361 V HN 0.232 nan 8.190 nan 0.000 0.487 362 D N 1.403 121.683 120.400 -0.199 0.000 2.240 362 D HA 0.220 4.865 4.640 0.008 0.000 0.206 362 D C 2.190 178.415 176.300 -0.124 0.000 0.963 362 D CA 1.494 55.420 54.000 -0.123 0.000 0.863 362 D CB 0.221 40.960 40.800 -0.102 0.000 0.973 362 D HN 0.573 nan 8.370 nan 0.000 0.501 363 A N 0.622 123.338 122.820 -0.174 0.000 2.067 363 A HA 0.232 4.557 4.320 0.008 0.000 0.217 363 A C 2.133 179.642 177.584 -0.125 0.000 1.156 363 A CA 1.328 53.282 52.037 -0.140 0.000 0.683 363 A CB -0.143 18.769 19.000 -0.146 0.000 0.808 363 A HN 0.184 nan 8.150 nan 0.000 0.455 364 A N -0.149 122.570 122.820 -0.168 0.000 1.903 364 A HA 0.356 4.681 4.320 0.008 0.000 0.213 364 A C 2.377 179.958 177.584 -0.005 0.000 1.185 364 A CA 1.395 53.401 52.037 -0.051 0.000 0.628 364 A CB -0.788 18.240 19.000 0.047 0.000 0.830 364 A HN 0.905 nan 8.150 nan 0.000 0.446 365 A N -0.204 122.604 122.820 -0.021 0.000 2.067 365 A HA 0.270 4.595 4.320 0.008 0.000 0.219 365 A C 2.291 179.859 177.584 -0.026 0.000 1.158 365 A CA 1.642 53.673 52.037 -0.010 0.000 0.661 365 A CB -0.646 18.348 19.000 -0.011 0.000 0.801 365 A HN 0.928 nan 8.150 nan 0.000 0.452 366 A N -0.197 122.599 122.820 -0.040 0.000 2.067 366 A HA 0.072 4.397 4.320 0.008 0.000 0.217 366 A C 1.332 178.891 177.584 -0.041 0.000 1.156 366 A CA -0.015 51.999 52.037 -0.039 0.000 0.683 366 A CB -0.180 18.793 19.000 -0.045 0.000 0.808 366 A HN 0.509 nan 8.150 nan 0.000 0.455 367 R N 0.587 121.062 120.500 -0.043 0.000 2.484 367 R HA 0.295 4.640 4.340 0.008 0.000 0.293 367 R C 0.670 176.928 176.300 -0.070 0.000 1.023 367 R CA 0.267 56.338 56.100 -0.049 0.000 1.037 367 R CB 0.302 30.576 30.300 -0.043 0.000 0.951 367 R HN 0.348 nan 8.270 nan 0.000 0.418 368 G N 2.268 111.021 108.800 -0.080 0.000 2.467 368 G HA2 0.100 4.065 3.960 0.008 0.000 0.257 368 G HA3 0.100 4.065 3.960 0.008 0.000 0.257 368 G C 0.822 175.605 174.900 -0.195 0.000 1.227 368 G CA -0.675 44.356 45.100 -0.115 0.000 0.835 368 G HN 0.482 nan 8.290 nan 0.000 0.556 369 M N 1.726 121.119 119.600 -0.345 0.000 2.558 369 M HA 0.133 4.618 4.480 0.008 0.000 0.255 369 M C 2.111 178.068 176.300 -0.571 0.000 1.113 369 M CA 0.594 55.501 55.300 -0.655 0.000 1.097 369 M CB -0.952 30.824 32.600 -1.373 0.000 1.426 369 M HN 1.161 nan 8.290 nan 0.000 0.488 370 A N 0.128 122.775 122.820 -0.289 0.000 2.826 370 A HA -0.228 4.097 4.320 0.008 0.000 0.274 370 A C 0.852 178.473 177.584 0.062 0.000 1.443 370 A CA 0.840 52.825 52.037 -0.087 0.000 0.833 370 A CB -2.611 16.368 19.000 -0.036 0.000 1.023 370 A HN 0.385 nan 8.150 nan 0.000 0.600 371 F N -0.129 119.846 119.950 0.043 0.000 2.293 371 F HA 0.023 4.556 4.527 0.010 0.000 0.297 371 F C 2.193 178.031 175.800 0.064 0.000 1.089 371 F CA 1.035 59.066 58.000 0.052 0.000 1.377 371 F CB -0.383 38.636 39.000 0.033 0.000 1.051 371 F HN 0.359 nan 8.300 nan 0.000 0.511 372 E N 0.251 120.582 120.200 0.218 0.000 2.077 372 E HA -0.201 4.154 4.350 0.008 0.000 0.193 372 E C 2.353 179.038 176.600 0.142 0.000 0.989 372 E CA 0.805 57.298 56.400 0.154 0.000 0.800 372 E CB -0.277 29.485 29.700 0.103 0.000 0.746 372 E HN 0.160 nan 8.360 nan 0.000 0.452 373 R N 1.223 121.802 120.500 0.130 0.000 2.075 373 R HA -0.106 4.239 4.340 0.008 0.000 0.232 373 R C 2.327 178.729 176.300 0.170 0.000 1.126 373 R CA 0.917 57.090 56.100 0.123 0.000 0.963 373 R CB -0.947 29.409 30.300 0.093 0.000 0.858 373 R HN 0.207 nan 8.270 nan 0.000 0.435 374 L N 0.588 121.939 121.223 0.214 0.000 2.046 374 L HA -0.094 4.251 4.340 0.008 0.000 0.208 374 L C 1.622 178.691 176.870 0.332 0.000 1.077 374 L CA 2.443 57.452 54.840 0.282 0.000 0.747 374 L CB -0.845 41.395 42.059 0.302 0.000 0.896 374 L HN 0.292 nan 8.230 nan 0.000 0.432 375 D N -1.681 118.877 120.400 0.263 0.000 2.224 375 D HA -0.212 4.433 4.640 0.008 0.000 0.205 375 D C 2.120 178.530 176.300 0.183 0.000 0.965 375 D CA 0.705 54.850 54.000 0.240 0.000 0.852 375 D CB 0.106 41.016 40.800 0.184 0.000 0.947 375 D HN 0.417 nan 8.370 nan 0.000 0.494 376 Q N -0.098 119.796 119.800 0.156 0.000 2.137 376 Q HA 0.052 4.397 4.340 0.008 0.000 0.198 376 Q C 2.000 178.075 176.000 0.124 0.000 0.960 376 Q CA 0.946 56.812 55.803 0.105 0.000 0.847 376 Q CB -0.289 28.500 28.738 0.085 0.000 0.915 376 Q HN 0.367 nan 8.270 nan 0.000 0.448 377 L N -0.245 121.102 121.223 0.207 0.000 2.127 377 L HA -0.159 4.186 4.340 0.008 0.000 0.211 377 L C 2.219 179.332 176.870 0.404 0.000 1.089 377 L CA 1.081 56.100 54.840 0.299 0.000 0.757 377 L CB -0.642 41.631 42.059 0.357 0.000 0.899 377 L HN 0.299 nan 8.230 nan 0.000 0.434 378 A N -0.547 122.446 122.820 0.290 0.000 1.898 378 A HA -0.216 4.109 4.320 0.008 0.000 0.214 378 A C 2.204 179.606 177.584 -0.302 0.000 1.183 378 A CA 1.448 53.379 52.037 -0.176 0.000 0.622 378 A CB -0.355 18.493 19.000 -0.252 0.000 0.824 378 A HN 0.328 nan 8.150 nan 0.000 0.444 379 M N 0.265 119.777 119.600 -0.147 0.000 2.117 379 M HA -0.131 4.354 4.480 0.008 0.000 0.262 379 M C 1.121 177.317 176.300 -0.173 0.000 1.065 379 M CA 2.035 57.216 55.300 -0.198 0.000 1.114 379 M CB -0.476 32.071 32.600 -0.088 0.000 1.361 379 M HN 0.331 nan 8.290 nan 0.000 0.408 380 D N -0.782 119.573 120.400 -0.074 0.000 2.149 380 D HA -0.198 4.447 4.640 0.008 0.000 0.198 380 D C 2.050 178.248 176.300 -0.171 0.000 0.990 380 D CA 1.280 55.222 54.000 -0.098 0.000 0.839 380 D CB -0.499 40.266 40.800 -0.058 0.000 0.948 380 D HN 0.522 nan 8.370 nan 0.000 0.460 381 H N -0.188 118.832 119.070 -0.082 0.000 2.299 381 H HA -0.067 4.494 4.556 0.009 0.000 0.302 381 H C 2.209 177.407 175.328 -0.217 0.000 1.078 381 H CA 0.708 56.713 56.048 -0.072 0.000 1.323 381 H CB -0.390 29.410 29.762 0.065 0.000 1.381 381 H HN 0.086 nan 8.280 nan 0.000 0.498 382 L N 1.196 122.191 121.223 -0.381 0.000 2.013 382 L HA -0.183 4.162 4.340 0.008 0.000 0.212 382 L C 2.086 178.790 176.870 -0.276 0.000 1.073 382 L CA 1.497 56.029 54.840 -0.515 0.000 0.753 382 L CB -0.770 40.777 42.059 -0.853 0.000 0.890 382 L HN 0.164 nan 8.230 nan 0.000 0.432 383 L N -0.353 120.737 121.223 -0.222 0.000 2.599 383 L HA 0.176 4.521 4.340 0.008 0.000 0.230 383 L C 1.384 178.187 176.870 -0.111 0.000 1.141 383 L CA 0.426 55.176 54.840 -0.151 0.000 0.877 383 L CB -1.036 40.944 42.059 -0.132 0.000 1.009 383 L HN 0.546 nan 8.230 nan 0.000 0.447 384 G N 0.293 109.030 108.800 -0.106 0.000 2.305 384 G HA2 -0.349 3.616 3.960 0.008 0.000 0.287 384 G HA3 -0.349 3.616 3.960 0.008 0.000 0.287 384 G C 0.972 175.821 174.900 -0.085 0.000 1.036 384 G CA 0.536 45.591 45.100 -0.075 0.000 0.887 384 G HN 0.498 nan 8.290 nan 0.000 0.505 385 A N -0.626 122.126 122.820 -0.114 0.000 1.887 385 A HA 0.416 4.741 4.320 0.008 0.000 0.212 385 A C 1.813 179.324 177.584 -0.122 0.000 1.198 385 A CA 1.348 53.327 52.037 -0.097 0.000 0.628 385 A CB 0.068 19.013 19.000 -0.091 0.000 0.847 385 A HN 0.532 nan 8.150 nan 0.000 0.449 386 R N 0.000 120.371 120.500 -0.215 0.000 2.786 386 R HA 0.000 4.345 4.340 0.008 0.000 0.208 386 R CA 0.000 55.927 56.100 -0.288 0.000 0.921 386 R CB 0.000 29.943 30.300 -0.594 0.000 0.687 386 R HN 0.000 nan 8.270 nan 0.000 0.535