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 1b9i_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAPEFPAWPQ YDDAERNGLV RALEQGQWWR MGGDEVNSFE REFAAHHGAA DATA SEQUENCE HALAVTNGTH ALELALQVMG VGPGTEVIVP AFTFISSSQA AQRLGAVTVP DATA SEQUENCE VDVDAATYNL DPEAVAAAVT PRTKVIMPVH MAGLMADMDA LAKISADTGV DATA SEQUENCE PLLQDAAHAH GARWQGKRVG ELDSIATFSF QNGKLMTAGE GGAVVFPDGE DATA SEQUENCE TEKYETAFLR HSCGRPRDDR RYFHKIAGSN MRLNEFSASV LRAQLARLDE DATA SEQUENCE QIAVRDERWT LLSRLLGAID GVVPQGGDVR ADRNSHYMAM FRIPGLTEER DATA SEQUENCE RNALVDRLVE AGLPAFAAFR AIYRTDAFWE LGAPDESVDA IARRCPNTDA DATA SEQUENCE ISSDCVWLHH RVLLAGEPEL HATAEIIADA VGRA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.581 176.600 -0.031 0.000 0.988 5 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 5 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 6 A N 1.812 124.615 122.820 -0.027 0.000 2.507 6 A HA 0.567 4.887 4.320 0.000 0.000 0.235 6 A C -1.600 175.929 177.584 -0.093 0.000 1.070 6 A CA -0.077 51.942 52.037 -0.030 0.000 0.768 6 A CB -0.749 18.251 19.000 0.000 0.000 1.011 6 A HN 0.672 nan 8.150 nan 0.000 0.502 7 P HA 0.276 nan 4.420 nan 0.000 0.271 7 P C -0.585 176.363 177.300 -0.587 0.000 1.233 7 P CA 0.007 62.901 63.100 -0.343 0.000 0.789 7 P CB 0.579 32.057 31.700 -0.369 0.000 0.951 8 E N -0.061 119.723 120.200 -0.692 0.000 2.266 8 E HA 0.525 4.875 4.350 0.000 0.000 0.268 8 E C -1.079 175.088 176.600 -0.721 0.000 0.879 8 E CA -0.474 55.575 56.400 -0.584 0.000 0.762 8 E CB 1.079 30.642 29.700 -0.229 0.000 1.199 8 E HN 0.279 nan 8.360 nan 0.000 0.422 9 F N 1.426 121.380 119.950 0.006 0.000 2.538 9 F HA 0.480 5.008 4.527 0.000 0.000 0.325 9 F C -1.986 173.825 175.800 0.018 0.000 1.066 9 F CA -2.493 55.514 58.000 0.012 0.000 0.946 9 F CB 0.501 39.501 39.000 0.000 0.000 1.199 9 F HN 0.253 nan 8.300 nan 0.000 0.473 10 P HA 0.214 nan 4.420 nan 0.000 0.268 10 P C -0.682 176.719 177.300 0.169 0.000 1.205 10 P CA -0.274 62.920 63.100 0.158 0.000 0.771 10 P CB 0.439 32.246 31.700 0.179 0.000 0.858 11 A N 3.189 126.094 122.820 0.141 0.000 2.492 11 A HA 0.267 4.587 4.320 0.000 0.000 0.236 11 A C -0.671 177.077 177.584 0.274 0.000 1.078 11 A CA 0.083 52.206 52.037 0.144 0.000 0.773 11 A CB 0.035 19.086 19.000 0.084 0.000 1.023 11 A HN 0.663 nan 8.150 nan 0.000 0.504 12 W N 2.294 123.587 121.300 -0.012 0.000 3.425 12 W HA 0.400 5.060 4.660 -0.000 0.000 0.318 12 W C -2.502 174.072 176.519 0.092 0.000 1.201 12 W CA -1.401 55.971 57.345 0.045 0.000 1.212 12 W CB 1.775 31.235 29.460 0.001 0.000 1.355 12 W HN 0.728 nan 8.180 nan 0.000 0.515 13 P HA 0.193 nan 4.420 nan 0.000 0.275 13 P C -1.187 175.856 177.300 -0.428 0.000 1.270 13 P CA 0.252 62.773 63.100 -0.965 0.000 0.791 13 P CB 1.152 32.444 31.700 -0.680 0.000 1.089 14 Q N -0.984 118.488 119.800 -0.546 0.000 2.399 14 Q HA 0.586 4.926 4.340 0.000 0.000 0.276 14 Q C -1.049 174.916 176.000 -0.058 0.000 1.098 14 Q CA -0.611 55.062 55.803 -0.216 0.000 0.827 14 Q CB 2.045 30.681 28.738 -0.170 0.000 1.386 14 Q HN 0.554 nan 8.270 nan 0.000 0.443 15 Y N -1.572 118.648 120.300 -0.134 0.000 2.764 15 Y HA 0.691 5.241 4.550 0.000 0.000 0.331 15 Y C -1.271 174.595 175.900 -0.056 0.000 1.280 15 Y CA -1.090 56.948 58.100 -0.104 0.000 1.065 15 Y CB 0.918 39.315 38.460 -0.105 0.000 1.319 15 Y HN 0.707 nan 8.280 nan 0.000 0.453 16 D N -1.787 118.673 120.400 0.100 0.000 4.113 16 D HA 0.177 4.817 4.640 0.000 0.000 0.322 16 D C -0.115 176.251 176.300 0.111 0.000 1.576 16 D CA -0.114 53.907 54.000 0.036 0.000 0.977 16 D CB -0.139 40.641 40.800 -0.033 0.000 1.429 16 D HN 0.343 nan 8.370 nan 0.000 0.645 17 D N -0.399 120.036 120.400 0.058 0.000 2.219 17 D HA 0.093 4.733 4.640 0.000 0.000 0.205 17 D C 1.935 178.263 176.300 0.048 0.000 0.970 17 D CA 1.691 55.723 54.000 0.054 0.000 0.851 17 D CB -0.446 40.375 40.800 0.035 0.000 0.943 17 D HN 0.459 nan 8.370 nan 0.000 0.488 18 A N 0.965 123.811 122.820 0.044 0.000 1.892 18 A HA -0.254 4.066 4.320 0.000 0.000 0.218 18 A C 2.112 179.715 177.584 0.032 0.000 1.188 18 A CA 1.757 53.816 52.037 0.037 0.000 0.631 18 A CB -0.501 18.519 19.000 0.035 0.000 0.822 18 A HN 0.101 nan 8.150 nan 0.000 0.447 19 E N -0.418 119.807 120.200 0.042 0.000 2.031 19 E HA -0.131 4.219 4.350 0.000 0.000 0.193 19 E C 2.244 178.847 176.600 0.005 0.000 0.994 19 E CA 1.276 57.685 56.400 0.014 0.000 0.800 19 E CB -0.249 29.457 29.700 0.011 0.000 0.752 19 E HN 0.555 nan 8.360 nan 0.000 0.447 20 R N 0.538 121.053 120.500 0.024 0.000 2.122 20 R HA -0.183 4.157 4.340 0.000 0.000 0.236 20 R C 2.042 178.351 176.300 0.015 0.000 1.129 20 R CA 1.775 57.882 56.100 0.013 0.000 0.925 20 R CB -0.573 29.749 30.300 0.037 0.000 0.850 20 R HN 0.215 nan 8.270 nan 0.000 0.431 21 N N -0.251 118.464 118.700 0.025 0.000 2.149 21 N HA -0.126 4.614 4.740 0.000 0.000 0.188 21 N C 1.800 177.328 175.510 0.029 0.000 1.019 21 N CA 1.510 54.577 53.050 0.028 0.000 0.857 21 N CB -0.709 37.796 38.487 0.030 0.000 0.997 21 N HN 0.394 nan 8.380 nan 0.000 0.426 22 G N 1.342 110.156 108.800 0.023 0.000 2.421 22 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 22 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 22 G C 1.486 176.406 174.900 0.034 0.000 1.171 22 G CA 0.353 45.466 45.100 0.022 0.000 0.775 22 G HN 0.129 nan 8.290 nan 0.000 0.543 23 L N 0.631 121.875 121.223 0.034 0.000 2.027 23 L HA -0.000 4.340 4.340 0.000 0.000 0.206 23 L C 3.204 180.130 176.870 0.094 0.000 1.074 23 L CA 0.787 55.672 54.840 0.075 0.000 0.745 23 L CB -1.057 41.004 42.059 0.003 0.000 0.898 23 L HN 0.110 nan 8.230 nan 0.000 0.433 24 V N -0.295 119.652 119.914 0.055 0.000 2.252 24 V HA -0.348 3.772 4.120 0.000 0.000 0.249 24 V C 2.754 178.896 176.094 0.081 0.000 1.056 24 V CA 2.089 64.428 62.300 0.065 0.000 1.022 24 V CB -0.668 31.181 31.823 0.044 0.000 0.641 24 V HN 0.454 nan 8.190 nan 0.000 0.445 25 R N -0.053 120.484 120.500 0.063 0.000 2.091 25 R HA -0.198 4.142 4.340 0.000 0.000 0.238 25 R C 2.281 178.618 176.300 0.062 0.000 1.136 25 R CA 1.768 57.904 56.100 0.059 0.000 0.959 25 R CB -0.449 29.878 30.300 0.044 0.000 0.856 25 R HN 0.519 nan 8.270 nan 0.000 0.437 26 A N 0.973 123.817 122.820 0.040 0.000 1.855 26 A HA -0.162 4.158 4.320 0.000 0.000 0.215 26 A C 2.030 179.624 177.584 0.016 0.000 1.191 26 A CA 1.195 53.207 52.037 -0.041 0.000 0.613 26 A CB -0.713 18.158 19.000 -0.216 0.000 0.829 26 A HN 0.363 nan 8.150 nan 0.000 0.442 27 L N 0.291 121.598 121.223 0.140 0.000 1.990 27 L HA -0.211 4.129 4.340 0.000 0.000 0.213 27 L C 2.077 179.187 176.870 0.401 0.000 1.072 27 L CA 2.516 57.533 54.840 0.294 0.000 0.755 27 L CB -0.597 41.605 42.059 0.238 0.000 0.889 27 L HN 0.536 nan 8.230 nan 0.000 0.432 28 E N -1.284 119.058 120.200 0.237 0.000 2.511 28 E HA -0.148 4.202 4.350 0.000 0.000 0.196 28 E C 1.918 178.609 176.600 0.152 0.000 1.066 28 E CA 0.149 56.661 56.400 0.187 0.000 0.871 28 E CB 0.003 29.775 29.700 0.121 0.000 0.863 28 E HN 0.671 nan 8.360 nan 0.000 0.520 29 Q N -0.340 119.556 119.800 0.160 0.000 2.291 29 Q HA -0.084 4.256 4.340 0.000 0.000 0.205 29 Q C 1.519 177.574 176.000 0.093 0.000 0.970 29 Q CA 0.808 56.678 55.803 0.113 0.000 0.876 29 Q CB 0.046 28.850 28.738 0.110 0.000 0.935 29 Q HN 0.439 nan 8.270 nan 0.000 0.455 30 G N 0.571 109.459 108.800 0.146 0.000 2.175 30 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 30 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 30 G C -0.042 174.663 174.900 -0.324 0.000 0.979 30 G CA 0.396 45.477 45.100 -0.033 0.000 0.663 30 G HN 0.221 nan 8.290 nan 0.000 0.533 31 Q N -1.471 118.221 119.800 -0.180 0.000 2.304 31 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 31 Q C -0.032 176.017 176.000 0.082 0.000 1.035 31 Q CA -0.786 54.929 55.803 -0.147 0.000 0.781 31 Q CB 1.206 29.973 28.738 0.047 0.000 1.261 31 Q HN 0.398 nan 8.270 nan 0.000 0.444 32 W N 1.160 122.496 121.300 0.059 0.000 3.008 32 W HA 0.145 4.805 4.660 -0.000 0.000 0.355 32 W C 0.048 176.613 176.519 0.077 0.000 1.095 32 W CA -0.490 56.799 57.345 -0.093 0.000 1.738 32 W CB 0.292 29.686 29.460 -0.110 0.000 1.091 32 W HN 0.517 nan 8.180 nan 0.000 0.574 33 W N 1.796 123.152 121.300 0.093 0.000 2.576 33 W HA 0.421 5.081 4.660 -0.001 0.000 0.360 33 W C 1.382 177.933 176.519 0.055 0.000 1.109 33 W CA -2.615 54.772 57.345 0.070 0.000 1.237 33 W CB -0.122 29.375 29.460 0.061 0.000 1.369 33 W HN -0.027 nan 8.180 nan 0.000 0.609 34 R N 1.052 121.582 120.500 0.050 0.000 2.159 34 R HA -0.164 4.176 4.340 0.000 0.000 0.237 34 R C 1.471 177.591 176.300 -0.301 0.000 1.131 34 R CA 1.647 57.700 56.100 -0.078 0.000 0.982 34 R CB -0.290 30.022 30.300 0.019 0.000 0.868 34 R HN 0.354 nan 8.270 nan 0.000 0.453 35 M N 0.554 119.648 119.600 -0.843 0.000 2.460 35 M HA 0.057 4.537 4.480 0.000 0.000 0.263 35 M C 1.905 177.950 176.300 -0.426 0.000 1.071 35 M CA 1.536 56.360 55.300 -0.793 0.000 1.096 35 M CB -0.372 31.395 32.600 -1.388 0.000 1.408 35 M HN 0.501 nan 8.290 nan 0.000 0.463 36 G N -0.695 107.957 108.800 -0.247 0.000 2.848 36 G HA2 0.366 4.326 3.960 0.000 0.000 0.213 36 G HA3 0.366 4.326 3.960 0.000 0.000 0.213 36 G C 0.758 175.675 174.900 0.027 0.000 1.101 36 G CA 0.347 45.457 45.100 0.017 0.000 0.778 36 G HN 0.528 nan 8.290 nan 0.000 0.536 37 G N -0.291 108.527 108.800 0.029 0.000 2.671 37 G HA2 0.428 4.388 3.960 0.000 0.000 0.275 37 G HA3 0.428 4.388 3.960 0.000 0.000 0.275 37 G C -0.379 174.535 174.900 0.023 0.000 1.368 37 G CA -0.004 45.120 45.100 0.039 0.000 1.044 37 G HN -0.029 nan 8.290 nan 0.000 0.543 38 D N -2.380 118.041 120.400 0.034 0.000 2.520 38 D HA 0.126 4.766 4.640 0.000 0.000 0.223 38 D C 1.845 178.181 176.300 0.059 0.000 1.186 38 D CA -0.120 53.905 54.000 0.042 0.000 0.821 38 D CB 0.507 41.330 40.800 0.039 0.000 1.072 38 D HN 0.187 nan 8.370 nan 0.000 0.518 39 E N 0.145 120.375 120.200 0.051 0.000 2.031 39 E HA -0.098 4.252 4.350 0.000 0.000 0.193 39 E C 2.162 178.828 176.600 0.109 0.000 0.994 39 E CA 0.817 57.253 56.400 0.060 0.000 0.800 39 E CB -0.362 29.344 29.700 0.011 0.000 0.752 39 E HN 0.163 nan 8.360 nan 0.000 0.447 40 V N 2.789 122.765 119.914 0.104 0.000 2.295 40 V HA -0.261 3.859 4.120 0.000 0.000 0.246 40 V C 2.050 178.260 176.094 0.194 0.000 1.049 40 V CA 1.752 64.153 62.300 0.168 0.000 1.024 40 V CB -0.596 31.317 31.823 0.150 0.000 0.648 40 V HN 0.213 nan 8.190 nan 0.000 0.447 41 N N 0.214 118.996 118.700 0.137 0.000 2.069 41 N HA -0.148 4.592 4.740 0.000 0.000 0.191 41 N C 2.126 177.707 175.510 0.118 0.000 1.031 41 N CA 1.903 55.028 53.050 0.125 0.000 0.852 41 N CB -0.484 38.053 38.487 0.084 0.000 1.018 41 N HN 0.393 nan 8.380 nan 0.000 0.423 42 S N 0.882 116.650 115.700 0.114 0.000 2.348 42 S HA -0.110 4.360 4.470 0.000 0.000 0.221 42 S C 1.723 176.402 174.600 0.130 0.000 1.033 42 S CA 0.730 58.992 58.200 0.104 0.000 1.010 42 S CB -0.464 62.797 63.200 0.102 0.000 0.891 42 S HN 0.359 nan 8.310 nan 0.000 0.442 43 F N 2.505 122.484 119.950 0.049 0.000 2.126 43 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 43 F C 2.098 177.959 175.800 0.103 0.000 1.096 43 F CA 1.718 59.746 58.000 0.046 0.000 1.255 43 F CB -0.571 38.418 39.000 -0.018 0.000 0.997 43 F HN 0.234 nan 8.300 nan 0.000 0.479 44 E N -0.135 120.067 120.200 0.004 0.000 2.058 44 E HA -0.258 4.092 4.350 0.000 0.000 0.194 44 E C 2.358 178.931 176.600 -0.045 0.000 0.997 44 E CA 1.586 57.963 56.400 -0.039 0.000 0.801 44 E CB -0.229 29.548 29.700 0.127 0.000 0.746 44 E HN 0.426 nan 8.360 nan 0.000 0.450 45 R N 0.689 121.186 120.500 -0.004 0.000 2.075 45 R HA -0.119 4.221 4.340 0.000 0.000 0.232 45 R C 2.240 178.528 176.300 -0.020 0.000 1.126 45 R CA 1.315 57.415 56.100 -0.000 0.000 0.963 45 R CB -0.032 30.279 30.300 0.019 0.000 0.858 45 R HN 0.186 nan 8.270 nan 0.000 0.435 46 E N -0.373 119.807 120.200 -0.034 0.000 2.051 46 E HA -0.209 4.141 4.350 0.000 0.000 0.192 46 E C 1.617 178.199 176.600 -0.030 0.000 0.991 46 E CA 1.217 57.610 56.400 -0.012 0.000 0.799 46 E CB -0.135 29.583 29.700 0.030 0.000 0.748 46 E HN 0.196 nan 8.360 nan 0.000 0.449 47 F N 1.273 120.987 119.950 -0.394 0.000 2.075 47 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 47 F C 2.228 178.002 175.800 -0.043 0.000 1.113 47 F CA 1.415 59.205 58.000 -0.350 0.000 1.218 47 F CB -0.491 38.054 39.000 -0.758 0.000 0.984 47 F HN -0.038 nan 8.300 nan 0.000 0.472 48 A N 0.375 123.223 122.820 0.045 0.000 1.873 48 A HA -0.173 4.147 4.320 0.000 0.000 0.218 48 A C 2.433 180.005 177.584 -0.020 0.000 1.193 48 A CA 2.285 54.338 52.037 0.028 0.000 0.629 48 A CB -1.663 17.357 19.000 0.033 0.000 0.826 48 A HN 0.505 nan 8.150 nan 0.000 0.447 49 A N -1.164 121.639 122.820 -0.028 0.000 1.865 49 A HA -0.258 4.062 4.320 0.000 0.000 0.217 49 A C 2.017 179.554 177.584 -0.079 0.000 1.191 49 A CA 2.200 54.208 52.037 -0.047 0.000 0.623 49 A CB -1.094 17.885 19.000 -0.035 0.000 0.826 49 A HN 0.774 nan 8.150 nan 0.000 0.444 50 H N -1.479 117.477 119.070 -0.188 0.000 2.460 50 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 50 H C 1.276 176.265 175.328 -0.566 0.000 1.103 50 H CA 2.104 57.957 56.048 -0.324 0.000 1.292 50 H CB -0.046 29.499 29.762 -0.362 0.000 1.376 50 H HN 0.713 nan 8.280 nan 0.000 0.531 51 H N -1.830 117.131 119.070 -0.182 0.000 2.549 51 H HA 0.238 4.794 4.556 0.000 0.000 0.279 51 H C 1.478 176.752 175.328 -0.089 0.000 1.018 51 H CA 0.492 56.443 56.048 -0.160 0.000 1.175 51 H CB 0.717 30.308 29.762 -0.284 0.000 1.485 51 H HN 0.476 nan 8.280 nan 0.000 0.543 52 G N 0.516 109.282 108.800 -0.056 0.000 2.203 52 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 52 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 52 G C 0.404 175.298 174.900 -0.010 0.000 1.012 52 G CA 0.336 45.413 45.100 -0.038 0.000 0.749 52 G HN 0.689 nan 8.290 nan 0.000 0.512 53 A N -0.787 122.038 122.820 0.007 0.000 2.293 53 A HA 0.921 5.241 4.320 0.000 0.000 0.302 53 A C 1.551 179.094 177.584 -0.068 0.000 1.119 53 A CA 0.629 52.674 52.037 0.014 0.000 0.823 53 A CB 0.887 19.935 19.000 0.080 0.000 1.097 53 A HN 1.595 nan 8.150 nan 0.000 0.491 54 A N 0.702 123.442 122.820 -0.133 0.000 1.902 54 A HA 0.100 4.420 4.320 0.000 0.000 0.217 54 A C 0.912 178.103 177.584 -0.655 0.000 1.181 54 A CA 1.286 53.089 52.037 -0.390 0.000 0.623 54 A CB -0.410 18.303 19.000 -0.479 0.000 0.818 54 A HN 0.832 nan 8.150 nan 0.000 0.443 55 H N -2.580 116.452 119.070 -0.063 0.000 2.961 55 H HA 0.659 5.215 4.556 0.000 0.000 0.371 55 H C -0.795 174.569 175.328 0.060 0.000 1.190 55 H CA -0.313 55.601 56.048 -0.223 0.000 1.138 55 H CB 1.606 30.834 29.762 -0.891 0.000 1.816 55 H HN 0.347 nan 8.280 nan 0.000 0.551 56 A N 1.781 124.719 122.820 0.196 0.000 2.401 56 A HA 0.556 4.876 4.320 0.000 0.000 0.310 56 A C -1.378 176.428 177.584 0.370 0.000 1.075 56 A CA -0.632 51.599 52.037 0.324 0.000 0.746 56 A CB 1.630 20.791 19.000 0.268 0.000 1.277 56 A HN 0.370 nan 8.150 nan 0.000 0.425 57 L N 2.280 123.760 121.223 0.427 0.000 2.366 57 L HA 0.703 5.043 4.340 0.000 0.000 0.266 57 L C 0.312 177.308 176.870 0.209 0.000 1.010 57 L CA -0.219 54.820 54.840 0.332 0.000 0.879 57 L CB 0.758 43.050 42.059 0.389 0.000 1.228 57 L HN 0.913 nan 8.230 nan 0.000 0.439 58 A N 4.502 127.452 122.820 0.217 0.000 2.477 58 A HA 0.596 4.916 4.320 0.000 0.000 0.246 58 A C -0.058 177.641 177.584 0.192 0.000 1.078 58 A CA 0.430 52.624 52.037 0.261 0.000 0.770 58 A CB 0.146 19.361 19.000 0.359 0.000 1.011 58 A HN 1.251 nan 8.150 nan 0.000 0.494 59 V N -0.555 119.481 119.914 0.203 0.000 3.182 59 V HA 0.669 4.789 4.120 0.000 0.000 0.308 59 V C 1.015 177.231 176.094 0.204 0.000 1.240 59 V CA 0.031 62.457 62.300 0.209 0.000 1.063 59 V CB 0.816 32.753 31.823 0.190 0.000 1.076 59 V HN 1.166 nan 8.190 nan 0.000 0.446 60 T N -0.403 114.287 114.554 0.226 0.000 2.720 60 T HA -0.051 4.299 4.350 0.000 0.000 0.268 60 T C 0.602 175.390 174.700 0.146 0.000 1.037 60 T CA 1.936 64.160 62.100 0.207 0.000 1.144 60 T CB -0.869 68.179 68.868 0.300 0.000 0.864 60 T HN 1.381 nan 8.240 nan 0.000 0.444 61 N N -1.237 117.523 118.700 0.100 0.000 3.116 61 N HA 0.485 5.224 4.740 0.000 0.000 0.244 61 N C 0.785 176.250 175.510 -0.075 0.000 1.485 61 N CA -0.338 52.700 53.050 -0.018 0.000 0.884 61 N CB 0.534 38.961 38.487 -0.101 0.000 1.415 61 N HN 0.004 nan 8.380 nan 0.000 0.524 62 G N -1.103 107.621 108.800 -0.126 0.000 2.443 62 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 62 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 62 G C 0.683 175.502 174.900 -0.136 0.000 1.131 62 G CA 1.378 46.384 45.100 -0.156 0.000 0.775 62 G HN 0.603 nan 8.290 nan 0.000 0.547 63 T N 0.100 114.563 114.554 -0.150 0.000 2.857 63 T HA -0.042 4.308 4.350 0.000 0.000 0.266 63 T C 1.958 176.602 174.700 -0.094 0.000 1.048 63 T CA 1.237 63.257 62.100 -0.133 0.000 1.139 63 T CB -0.310 68.460 68.868 -0.164 0.000 0.874 63 T HN 0.558 nan 8.240 nan 0.000 0.455 64 H N 0.602 119.667 119.070 -0.008 0.000 2.462 64 H HA 0.259 4.815 4.556 -0.000 0.000 0.292 64 H C 2.531 177.856 175.328 -0.004 0.000 1.049 64 H CA 0.539 56.589 56.048 0.003 0.000 1.334 64 H CB -0.019 29.760 29.762 0.029 0.000 1.404 64 H HN 0.348 nan 8.280 nan 0.000 0.544 65 A N 1.056 123.919 122.820 0.072 0.000 1.902 65 A HA -0.153 4.167 4.320 0.000 0.000 0.217 65 A C 2.229 179.797 177.584 -0.027 0.000 1.181 65 A CA 1.214 53.263 52.037 0.019 0.000 0.623 65 A CB -0.696 18.282 19.000 -0.038 0.000 0.818 65 A HN 0.286 nan 8.150 nan 0.000 0.443 66 L N -0.596 120.591 121.223 -0.060 0.000 2.017 66 L HA -0.217 4.123 4.340 0.000 0.000 0.208 66 L C 2.604 179.454 176.870 -0.034 0.000 1.073 66 L CA 1.794 56.586 54.840 -0.079 0.000 0.745 66 L CB -0.675 41.320 42.059 -0.107 0.000 0.894 66 L HN 0.456 nan 8.230 nan 0.000 0.432 67 E N -0.081 120.126 120.200 0.012 0.000 2.085 67 E HA -0.276 4.074 4.350 0.000 0.000 0.194 67 E C 2.124 178.743 176.600 0.032 0.000 0.994 67 E CA 1.266 57.685 56.400 0.031 0.000 0.801 67 E CB -0.261 29.489 29.700 0.083 0.000 0.743 67 E HN 0.256 nan 8.360 nan 0.000 0.453 68 L N 1.077 122.331 121.223 0.053 0.000 2.027 68 L HA -0.101 4.239 4.340 0.000 0.000 0.206 68 L C 2.270 179.174 176.870 0.057 0.000 1.074 68 L CA 2.012 56.890 54.840 0.064 0.000 0.745 68 L CB -0.749 41.366 42.059 0.093 0.000 0.898 68 L HN 0.048 nan 8.230 nan 0.000 0.433 69 A N -0.421 122.411 122.820 0.019 0.000 1.883 69 A HA -0.208 4.112 4.320 0.000 0.000 0.217 69 A C 2.271 179.852 177.584 -0.005 0.000 1.186 69 A CA 2.153 54.182 52.037 -0.013 0.000 0.624 69 A CB -1.021 17.916 19.000 -0.106 0.000 0.822 69 A HN 0.498 nan 8.150 nan 0.000 0.444 70 L N -1.012 120.197 121.223 -0.023 0.000 1.989 70 L HA -0.301 4.039 4.340 0.000 0.000 0.211 70 L C 2.945 179.815 176.870 0.001 0.000 1.071 70 L CA 2.100 56.927 54.840 -0.021 0.000 0.749 70 L CB -0.669 41.370 42.059 -0.033 0.000 0.890 70 L HN 0.592 nan 8.230 nan 0.000 0.431 71 Q N 0.027 119.834 119.800 0.012 0.000 2.030 71 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 71 Q C 2.225 178.246 176.000 0.035 0.000 0.986 71 Q CA 2.669 58.484 55.803 0.020 0.000 0.843 71 Q CB -0.110 28.641 28.738 0.023 0.000 0.904 71 Q HN 0.528 nan 8.270 nan 0.000 0.420 72 V N -1.971 117.978 119.914 0.060 0.000 2.970 72 V HA -0.081 4.039 4.120 0.000 0.000 0.260 72 V C 1.578 177.712 176.094 0.068 0.000 1.100 72 V CA 1.308 63.655 62.300 0.078 0.000 1.122 72 V CB -0.489 31.413 31.823 0.132 0.000 0.721 72 V HN 0.304 nan 8.190 nan 0.000 0.483 73 M N 1.264 120.892 119.600 0.047 0.000 2.581 73 M HA 0.431 4.911 4.480 0.000 0.000 0.224 73 M C 1.413 177.723 176.300 0.017 0.000 1.171 73 M CA 0.773 56.093 55.300 0.032 0.000 0.993 73 M CB 0.060 32.666 32.600 0.011 0.000 1.685 73 M HN 0.608 nan 8.290 nan 0.000 0.479 74 G N 0.615 109.425 108.800 0.018 0.000 2.147 74 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 74 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 74 G C -0.034 174.866 174.900 0.000 0.000 1.005 74 G CA -0.296 44.810 45.100 0.010 0.000 0.713 74 G HN 0.343 nan 8.290 nan 0.000 0.515 75 V N 0.160 120.071 119.914 -0.004 0.000 2.686 75 V HA 0.741 4.861 4.120 0.000 0.000 0.295 75 V C 1.052 177.138 176.094 -0.014 0.000 1.055 75 V CA 1.107 63.398 62.300 -0.014 0.000 1.050 75 V CB 1.265 33.074 31.823 -0.023 0.000 0.984 75 V HN 1.386 nan 8.190 nan 0.000 0.482 76 G N 5.125 113.914 108.800 -0.019 0.000 2.430 76 G HA2 0.471 4.431 3.960 0.000 0.000 0.300 76 G HA3 0.471 4.431 3.960 0.000 0.000 0.300 76 G C -3.437 171.449 174.900 -0.023 0.000 1.330 76 G CA -0.965 44.123 45.100 -0.019 0.000 0.813 76 G HN 0.449 nan 8.290 nan 0.000 0.487 77 P HA 0.309 nan 4.420 nan 0.000 0.262 77 P C 1.014 178.302 177.300 -0.020 0.000 1.182 77 P CA 1.967 65.053 63.100 -0.024 0.000 0.761 77 P CB 0.897 32.585 31.700 -0.020 0.000 0.795 78 G N 1.482 110.269 108.800 -0.022 0.000 2.213 78 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 78 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 78 G C 0.275 175.164 174.900 -0.018 0.000 0.991 78 G CA 0.327 45.417 45.100 -0.017 0.000 0.629 78 G HN 0.835 nan 8.290 nan 0.000 0.517 79 T N -1.815 112.725 114.554 -0.023 0.000 2.949 79 T HA 0.767 5.117 4.350 0.000 0.000 0.287 79 T C -0.532 174.150 174.700 -0.030 0.000 1.034 79 T CA -0.494 61.593 62.100 -0.023 0.000 1.018 79 T CB 2.978 71.833 68.868 -0.022 0.000 1.135 79 T HN 0.245 nan 8.240 nan 0.000 0.532 80 E N -0.052 120.131 120.200 -0.028 0.000 2.238 80 E HA 0.620 4.970 4.350 0.000 0.000 0.267 80 E C -1.428 175.153 176.600 -0.032 0.000 0.887 80 E CA -1.038 55.343 56.400 -0.031 0.000 0.769 80 E CB 2.431 32.118 29.700 -0.022 0.000 1.187 80 E HN 0.433 nan 8.360 nan 0.000 0.416 81 V N 4.007 123.898 119.914 -0.037 0.000 2.444 81 V HA 0.350 4.470 4.120 0.000 0.000 0.294 81 V C -0.268 175.804 176.094 -0.036 0.000 1.022 81 V CA -0.641 61.634 62.300 -0.041 0.000 0.850 81 V CB 1.424 33.216 31.823 -0.052 0.000 0.992 81 V HN 0.615 nan 8.190 nan 0.000 0.426 82 I N 6.018 126.566 120.570 -0.037 0.000 2.416 82 I HA 0.456 4.626 4.170 0.000 0.000 0.288 82 I C -0.036 176.053 176.117 -0.048 0.000 1.051 82 I CA -0.026 61.255 61.300 -0.032 0.000 1.375 82 I CB 1.304 39.287 38.000 -0.029 0.000 1.407 82 I HN 0.570 nan 8.210 nan 0.000 0.516 83 V N 5.024 124.914 119.914 -0.041 0.000 3.078 83 V HA 0.693 4.813 4.120 0.000 0.000 0.311 83 V C -2.783 173.281 176.094 -0.050 0.000 1.138 83 V CA -2.490 59.769 62.300 -0.068 0.000 1.007 83 V CB 1.785 33.560 31.823 -0.081 0.000 1.045 83 V HN 0.413 nan 8.190 nan 0.000 0.432 84 P HA 0.257 nan 4.420 nan 0.000 0.271 84 P C 0.456 177.748 177.300 -0.013 0.000 1.216 84 P CA 0.307 63.399 63.100 -0.014 0.000 0.776 84 P CB 1.467 33.157 31.700 -0.018 0.000 0.881 85 A N 3.316 126.170 122.820 0.056 0.000 2.119 85 A HA -0.031 4.289 4.320 0.000 0.000 0.216 85 A C 0.689 178.293 177.584 0.034 0.000 1.152 85 A CA 0.585 52.647 52.037 0.041 0.000 0.708 85 A CB -0.779 18.340 19.000 0.197 0.000 0.805 85 A HN 0.523 nan 8.150 nan 0.000 0.460 86 F N 0.851 120.777 119.950 -0.041 0.000 2.334 86 F HA 0.576 5.103 4.527 -0.000 0.000 0.367 86 F C 0.051 175.839 175.800 -0.020 0.000 1.115 86 F CA 0.281 58.275 58.000 -0.009 0.000 1.116 86 F CB 0.815 39.844 39.000 0.048 0.000 1.230 86 F HN 0.010 nan 8.300 nan 0.000 0.484 87 T N 5.162 119.311 114.554 -0.675 0.000 2.669 87 T HA 0.190 4.540 4.350 0.000 0.000 0.305 87 T C -1.661 172.396 174.700 -1.072 0.000 1.838 87 T CA -0.723 60.875 62.100 -0.837 0.000 0.978 87 T CB -0.005 68.561 68.868 -0.504 0.000 1.851 87 T HN 0.314 nan 8.240 nan 0.000 0.503 88 F N 2.497 121.597 119.950 -1.416 0.000 2.471 88 F HA 0.427 4.954 4.527 0.001 0.000 0.353 88 F C 1.457 176.955 175.800 -0.503 0.000 1.113 88 F CA -0.754 56.640 58.000 -1.010 0.000 1.262 88 F CB 0.485 39.043 39.000 -0.737 0.000 1.146 88 F HN 0.602 nan 8.300 nan 0.000 0.578 89 I N 2.994 122.902 120.570 -1.103 0.000 2.423 89 I HA -0.278 3.892 4.170 0.000 0.000 0.254 89 I C 2.129 177.978 176.117 -0.447 0.000 1.151 89 I CA 1.585 62.485 61.300 -0.665 0.000 1.421 89 I CB -0.424 37.211 38.000 -0.608 0.000 1.079 89 I HN 0.704 nan 8.210 nan 0.000 0.431 90 S N -0.149 115.313 115.700 -0.396 0.000 2.402 90 S HA -0.208 4.262 4.470 0.000 0.000 0.233 90 S C 2.129 176.650 174.600 -0.132 0.000 1.030 90 S CA 1.553 59.681 58.200 -0.121 0.000 1.003 90 S CB -0.421 62.834 63.200 0.092 0.000 0.813 90 S HN 0.563 nan 8.310 nan 0.000 0.477 91 S N 1.767 117.362 115.700 -0.174 0.000 2.370 91 S HA -0.118 4.352 4.470 0.000 0.000 0.226 91 S C 2.244 176.757 174.600 -0.145 0.000 1.033 91 S CA 1.533 59.623 58.200 -0.183 0.000 1.011 91 S CB -0.338 62.719 63.200 -0.238 0.000 0.852 91 S HN 0.776 nan 8.310 nan 0.000 0.457 92 S N 1.111 116.732 115.700 -0.133 0.000 2.456 92 S HA 0.044 4.514 4.470 0.000 0.000 0.224 92 S C 1.838 176.387 174.600 -0.085 0.000 1.035 92 S CA 0.274 58.430 58.200 -0.073 0.000 0.940 92 S CB -0.436 62.779 63.200 0.024 0.000 0.799 92 S HN 0.527 nan 8.310 nan 0.000 0.508 93 Q N 1.897 121.634 119.800 -0.105 0.000 2.135 93 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 93 Q C 2.181 178.133 176.000 -0.080 0.000 0.981 93 Q CA 1.611 57.354 55.803 -0.100 0.000 0.856 93 Q CB -0.550 28.119 28.738 -0.114 0.000 0.902 93 Q HN 0.646 nan 8.270 nan 0.000 0.425 94 A N 0.859 123.634 122.820 -0.075 0.000 1.908 94 A HA -0.136 4.184 4.320 0.000 0.000 0.218 94 A C 2.299 179.851 177.584 -0.054 0.000 1.181 94 A CA 1.853 53.858 52.037 -0.052 0.000 0.627 94 A CB -0.952 18.015 19.000 -0.056 0.000 0.818 94 A HN 0.584 nan 8.150 nan 0.000 0.445 95 A N -1.036 121.743 122.820 -0.069 0.000 1.898 95 A HA -0.188 4.132 4.320 0.000 0.000 0.216 95 A C 2.191 179.729 177.584 -0.077 0.000 1.181 95 A CA 1.703 53.699 52.037 -0.068 0.000 0.620 95 A CB -0.593 18.364 19.000 -0.072 0.000 0.819 95 A HN 0.657 nan 8.150 nan 0.000 0.442 96 Q N -0.556 119.184 119.800 -0.100 0.000 2.096 96 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 96 Q C 2.253 178.203 176.000 -0.082 0.000 0.982 96 Q CA 2.103 57.834 55.803 -0.121 0.000 0.850 96 Q CB -0.133 28.515 28.738 -0.150 0.000 0.901 96 Q HN 0.567 nan 8.270 nan 0.000 0.422 97 R N 0.148 120.612 120.500 -0.059 0.000 2.152 97 R HA -0.067 4.273 4.340 0.000 0.000 0.232 97 R C 1.761 178.044 176.300 -0.030 0.000 1.117 97 R CA 1.139 57.217 56.100 -0.035 0.000 0.981 97 R CB -0.176 30.116 30.300 -0.013 0.000 0.870 97 R HN 0.341 nan 8.270 nan 0.000 0.451 98 L N -0.782 120.422 121.223 -0.033 0.000 2.599 98 L HA 0.267 4.607 4.340 0.000 0.000 0.230 98 L C 1.078 177.928 176.870 -0.033 0.000 1.141 98 L CA 0.464 55.288 54.840 -0.027 0.000 0.877 98 L CB 0.051 42.096 42.059 -0.023 0.000 1.009 98 L HN 0.580 nan 8.230 nan 0.000 0.447 99 G N 0.029 108.802 108.800 -0.044 0.000 2.143 99 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 99 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 99 G C 0.322 175.190 174.900 -0.054 0.000 0.981 99 G CA 0.102 45.174 45.100 -0.047 0.000 0.665 99 G HN 0.506 nan 8.290 nan 0.000 0.528 100 A N -1.026 121.757 122.820 -0.061 0.000 2.239 100 A HA 0.867 5.187 4.320 0.000 0.000 0.303 100 A C 0.287 177.818 177.584 -0.089 0.000 1.114 100 A CA -0.034 51.965 52.037 -0.062 0.000 0.871 100 A CB 1.407 20.375 19.000 -0.054 0.000 1.201 100 A HN 1.096 nan 8.150 nan 0.000 0.506 101 V N 0.869 120.733 119.914 -0.083 0.000 2.394 101 V HA 0.352 4.472 4.120 0.000 0.000 0.282 101 V C 0.179 176.216 176.094 -0.095 0.000 1.031 101 V CA -0.251 61.984 62.300 -0.108 0.000 0.881 101 V CB 1.350 33.126 31.823 -0.078 0.000 0.982 101 V HN 0.901 nan 8.190 nan 0.000 0.451 102 T N 5.048 119.523 114.554 -0.132 0.000 2.817 102 T HA 0.401 4.751 4.350 0.000 0.000 0.293 102 T C -0.155 174.560 174.700 0.026 0.000 0.964 102 T CA -0.153 61.919 62.100 -0.046 0.000 1.085 102 T CB 1.150 70.012 68.868 -0.010 0.000 0.921 102 T HN 0.356 nan 8.240 nan 0.000 0.502 103 V N 7.679 127.612 119.914 0.031 0.000 2.304 103 V HA 0.311 4.431 4.120 0.000 0.000 0.278 103 V C -2.189 173.931 176.094 0.042 0.000 1.018 103 V CA -2.093 60.233 62.300 0.043 0.000 0.814 103 V CB 1.055 32.885 31.823 0.012 0.000 1.021 103 V HN 0.698 nan 8.190 nan 0.000 0.440 104 P HA 0.348 nan 4.420 nan 0.000 0.276 104 P C -0.627 176.686 177.300 0.022 0.000 1.230 104 P CA -0.009 63.107 63.100 0.025 0.000 0.776 104 P CB 1.642 33.338 31.700 -0.007 0.000 0.888 105 V N 2.554 122.484 119.914 0.026 0.000 2.914 105 V HA 0.284 4.404 4.120 0.000 0.000 0.314 105 V C 0.216 176.341 176.094 0.053 0.000 1.084 105 V CA -0.636 61.679 62.300 0.026 0.000 0.963 105 V CB 2.383 34.213 31.823 0.011 0.000 1.025 105 V HN 0.464 nan 8.190 nan 0.000 0.432 106 D N 0.904 121.335 120.400 0.052 0.000 2.361 106 D HA 0.373 5.013 4.640 0.000 0.000 0.239 106 D C -0.267 176.080 176.300 0.079 0.000 1.200 106 D CA 0.316 54.361 54.000 0.074 0.000 0.915 106 D CB 1.541 42.376 40.800 0.058 0.000 1.170 106 D HN 0.480 nan 8.370 nan 0.000 0.444 107 V N -0.952 119.023 119.914 0.102 0.000 3.046 107 V HA 0.488 4.608 4.120 0.000 0.000 0.316 107 V C -0.127 176.032 176.094 0.108 0.000 1.104 107 V CA -1.102 61.270 62.300 0.120 0.000 1.006 107 V CB 1.664 33.607 31.823 0.199 0.000 1.058 107 V HN 0.449 nan 8.190 nan 0.000 0.440 108 D N 1.119 121.587 120.400 0.112 0.000 2.443 108 D HA 0.449 5.089 4.640 0.000 0.000 0.239 108 D C 1.164 177.547 176.300 0.139 0.000 1.136 108 D CA 0.894 54.954 54.000 0.101 0.000 0.879 108 D CB 1.717 42.565 40.800 0.080 0.000 1.195 108 D HN 0.941 nan 8.370 nan 0.000 0.443 109 A N 2.965 125.853 122.820 0.113 0.000 2.014 109 A HA 0.089 4.409 4.320 0.000 0.000 0.218 109 A C 1.758 179.460 177.584 0.197 0.000 1.163 109 A CA 1.638 53.756 52.037 0.136 0.000 0.652 109 A CB -0.309 18.745 19.000 0.090 0.000 0.808 109 A HN 0.591 nan 8.150 nan 0.000 0.449 110 A N -1.092 121.792 122.820 0.107 0.000 1.984 110 A HA 0.156 4.476 4.320 0.000 0.000 0.203 110 A C 2.262 179.693 177.584 -0.255 0.000 1.292 110 A CA 1.606 53.660 52.037 0.029 0.000 0.782 110 A CB -0.689 18.332 19.000 0.034 0.000 0.924 110 A HN 0.594 nan 8.150 nan 0.000 0.475 111 T N -4.961 109.455 114.554 -0.230 0.000 3.035 111 T HA 0.037 4.387 4.350 0.000 0.000 0.259 111 T C 0.600 175.036 174.700 -0.441 0.000 1.078 111 T CA 1.184 63.087 62.100 -0.329 0.000 1.132 111 T CB -0.479 68.348 68.868 -0.069 0.000 0.900 111 T HN 0.915 nan 8.240 nan 0.000 0.480 112 Y N 0.047 120.409 120.300 0.103 0.000 4.644 112 Y HA -0.144 4.406 4.550 -0.000 0.000 0.241 112 Y C -0.035 175.983 175.900 0.197 0.000 1.077 112 Y CA -0.853 57.319 58.100 0.120 0.000 2.080 112 Y CB -3.268 35.269 38.460 0.129 0.000 1.613 112 Y HN 0.305 nan 8.280 nan 0.000 0.686 113 N N 0.951 119.768 118.700 0.195 0.000 2.495 113 N HA 0.450 5.190 4.740 0.000 0.000 0.280 113 N C 0.100 175.671 175.510 0.101 0.000 1.168 113 N CA -0.906 52.225 53.050 0.134 0.000 0.978 113 N CB 0.941 39.470 38.487 0.070 0.000 1.191 113 N HN 0.246 nan 8.380 nan 0.000 0.497 114 L N 1.091 122.345 121.223 0.052 0.000 2.578 114 L HA -0.060 4.280 4.340 0.000 0.000 0.279 114 L C 0.148 177.033 176.870 0.025 0.000 1.227 114 L CA 0.317 55.174 54.840 0.029 0.000 0.900 114 L CB -0.172 41.874 42.059 -0.022 0.000 1.144 114 L HN 0.503 nan 8.230 nan 0.000 0.496 115 D N 6.124 126.545 120.400 0.035 0.000 2.295 115 D HA 0.292 4.932 4.640 0.000 0.000 0.248 115 D C -1.821 174.488 176.300 0.014 0.000 1.154 115 D CA -1.560 52.459 54.000 0.030 0.000 0.857 115 D CB 1.432 42.256 40.800 0.040 0.000 1.117 115 D HN 0.408 nan 8.370 nan 0.000 0.468 116 P HA -0.132 nan 4.420 nan 0.000 0.216 116 P C 0.684 177.988 177.300 0.007 0.000 1.150 116 P CA 1.092 64.193 63.100 0.002 0.000 0.837 116 P CB 0.249 31.952 31.700 0.004 0.000 0.786 117 E N -0.461 119.747 120.200 0.015 0.000 2.072 117 E HA -0.095 4.255 4.350 0.000 0.000 0.191 117 E C 2.170 178.777 176.600 0.011 0.000 0.985 117 E CA 1.222 57.630 56.400 0.014 0.000 0.801 117 E CB -0.709 29.001 29.700 0.018 0.000 0.750 117 E HN 0.105 nan 8.360 nan 0.000 0.452 118 A N 0.752 123.580 122.820 0.014 0.000 1.933 118 A HA -0.165 4.155 4.320 0.000 0.000 0.218 118 A C 2.441 180.028 177.584 0.006 0.000 1.175 118 A CA 1.601 53.645 52.037 0.012 0.000 0.628 118 A CB -0.848 18.164 19.000 0.019 0.000 0.814 118 A HN 0.267 nan 8.150 nan 0.000 0.444 119 V N -1.143 118.772 119.914 0.002 0.000 2.379 119 V HA -0.020 4.100 4.120 0.000 0.000 0.245 119 V C 2.510 178.602 176.094 -0.004 0.000 1.044 119 V CA 2.045 64.342 62.300 -0.005 0.000 1.036 119 V CB -1.077 30.737 31.823 -0.016 0.000 0.664 119 V HN 0.586 nan 8.190 nan 0.000 0.453 120 A N 0.727 123.546 122.820 -0.002 0.000 1.927 120 A HA -0.164 4.156 4.320 0.000 0.000 0.220 120 A C 2.520 180.104 177.584 0.001 0.000 1.185 120 A CA 2.935 54.972 52.037 -0.000 0.000 0.639 120 A CB -1.318 17.684 19.000 0.003 0.000 0.820 120 A HN 1.174 nan 8.150 nan 0.000 0.451 121 A N -0.871 121.950 122.820 0.002 0.000 2.015 121 A HA 0.289 4.609 4.320 0.000 0.000 0.219 121 A C 2.266 179.851 177.584 0.001 0.000 1.163 121 A CA 1.730 53.769 52.037 0.003 0.000 0.646 121 A CB -0.629 18.374 19.000 0.004 0.000 0.806 121 A HN 1.125 nan 8.150 nan 0.000 0.448 122 A N -0.695 122.125 122.820 -0.000 0.000 2.218 122 A HA 0.440 4.760 4.320 0.000 0.000 0.209 122 A C 0.892 178.474 177.584 -0.003 0.000 1.168 122 A CA 0.053 52.089 52.037 -0.001 0.000 0.804 122 A CB -0.394 18.605 19.000 -0.001 0.000 0.834 122 A HN 0.218 nan 8.150 nan 0.000 0.482 123 V N 0.582 120.494 119.914 -0.004 0.000 2.901 123 V HA 0.299 4.419 4.120 0.000 0.000 0.307 123 V C 0.669 176.761 176.094 -0.004 0.000 1.084 123 V CA 0.737 63.033 62.300 -0.006 0.000 1.184 123 V CB 1.036 32.856 31.823 -0.006 0.000 0.941 123 V HN 0.446 nan 8.190 nan 0.000 0.493 124 T N 4.432 118.983 114.554 -0.005 0.000 2.792 124 T HA 0.384 4.734 4.350 0.000 0.000 0.303 124 T C -2.252 172.445 174.700 -0.004 0.000 1.310 124 T CA -0.633 61.465 62.100 -0.003 0.000 1.007 124 T CB 1.976 70.842 68.868 -0.004 0.000 1.335 124 T HN 0.427 nan 8.240 nan 0.000 0.504 125 P HA 0.050 nan 4.420 nan 0.000 0.226 125 P C 1.001 178.298 177.300 -0.005 0.000 1.153 125 P CA 0.747 63.845 63.100 -0.003 0.000 0.777 125 P CB 0.165 31.863 31.700 -0.002 0.000 0.794 126 R N -1.401 119.095 120.500 -0.007 0.000 2.276 126 R HA 0.126 4.466 4.340 0.000 0.000 0.196 126 R C 0.311 176.604 176.300 -0.012 0.000 0.961 126 R CA 0.372 56.467 56.100 -0.009 0.000 1.024 126 R CB -0.975 29.319 30.300 -0.011 0.000 0.940 126 R HN 0.122 nan 8.270 nan 0.000 0.480 127 T N 2.078 116.625 114.554 -0.012 0.000 2.829 127 T HA 0.041 4.391 4.350 0.000 0.000 0.293 127 T C 0.790 175.481 174.700 -0.016 0.000 0.970 127 T CA 0.355 62.445 62.100 -0.015 0.000 1.168 127 T CB 1.443 70.302 68.868 -0.015 0.000 0.911 127 T HN 0.101 nan 8.240 nan 0.000 0.535 128 K N 2.218 122.606 120.400 -0.020 0.000 2.313 128 K HA 0.316 4.636 4.320 0.000 0.000 0.197 128 K C -0.000 176.587 176.600 -0.022 0.000 1.061 128 K CA 0.254 56.531 56.287 -0.017 0.000 0.980 128 K CB 0.704 33.195 32.500 -0.015 0.000 0.888 128 K HN 0.478 nan 8.250 nan 0.000 0.502 129 V N 1.125 121.021 119.914 -0.031 0.000 2.971 129 V HA 0.409 4.529 4.120 0.000 0.000 0.309 129 V C -1.081 174.984 176.094 -0.049 0.000 1.130 129 V CA -0.937 61.338 62.300 -0.041 0.000 0.964 129 V CB 2.158 33.951 31.823 -0.051 0.000 1.029 129 V HN -0.019 nan 8.190 nan 0.000 0.427 130 I N 3.931 124.466 120.570 -0.058 0.000 2.406 130 I HA 0.488 4.658 4.170 0.000 0.000 0.290 130 I C -0.217 175.844 176.117 -0.094 0.000 0.999 130 I CA -0.225 61.035 61.300 -0.066 0.000 1.124 130 I CB 1.646 39.611 38.000 -0.058 0.000 1.289 130 I HN 0.544 nan 8.210 nan 0.000 0.441 131 M N 9.499 129.033 119.600 -0.110 0.000 2.268 131 M HA 0.421 4.901 4.480 0.000 0.000 0.340 131 M C -2.580 173.609 176.300 -0.185 0.000 1.099 131 M CA -1.705 53.502 55.300 -0.155 0.000 1.053 131 M CB 0.828 33.333 32.600 -0.158 0.000 1.284 131 M HN 0.159 nan 8.290 nan 0.000 0.410 132 P HA 0.110 nan 4.420 nan 0.000 0.269 132 P C -0.960 176.120 177.300 -0.366 0.000 1.215 132 P CA -0.218 62.747 63.100 -0.225 0.000 0.780 132 P CB 1.009 32.587 31.700 -0.204 0.000 0.898 133 V N 3.309 123.007 119.914 -0.360 0.000 2.495 133 V HA 0.191 4.311 4.120 0.000 0.000 0.298 133 V C 0.131 175.977 176.094 -0.413 0.000 1.031 133 V CA -0.615 61.398 62.300 -0.478 0.000 0.871 133 V CB 1.169 32.757 31.823 -0.391 0.000 0.988 133 V HN 0.534 nan 8.190 nan 0.000 0.432 134 H N 4.871 123.793 119.070 -0.246 0.000 2.908 134 H HA 0.277 4.834 4.556 0.000 0.000 0.269 134 H C 0.174 175.460 175.328 -0.070 0.000 1.303 134 H CA -0.790 55.172 56.048 -0.143 0.000 1.341 134 H CB 0.750 30.439 29.762 -0.121 0.000 1.519 134 H HN 0.558 nan 8.280 nan 0.000 0.505 135 M N 2.616 122.288 119.600 0.120 0.000 2.303 135 M HA 0.175 4.655 4.480 0.000 0.000 0.350 135 M C 0.866 177.376 176.300 0.350 0.000 1.518 135 M CA 0.203 55.658 55.300 0.260 0.000 1.070 135 M CB -0.444 32.364 32.600 0.347 0.000 1.910 135 M HN 0.756 nan 8.290 nan 0.000 0.458 136 A N 4.064 127.259 122.820 0.624 0.000 2.790 136 A HA -0.024 4.296 4.320 0.000 0.000 0.277 136 A C 1.601 179.279 177.584 0.156 0.000 1.435 136 A CA 1.522 53.722 52.037 0.272 0.000 0.877 136 A CB -2.507 16.529 19.000 0.060 0.000 1.007 136 A HN 2.477 nan 8.150 nan 0.000 0.613 137 G N -3.205 105.723 108.800 0.214 0.000 2.213 137 G HA2 0.017 3.977 3.960 0.000 0.000 0.226 137 G HA3 0.017 3.977 3.960 0.000 0.000 0.226 137 G C 0.122 175.027 174.900 0.008 0.000 0.992 137 G CA 0.388 45.543 45.100 0.092 0.000 0.632 137 G HN 2.009 nan 8.290 nan 0.000 0.511 138 L N 3.531 124.768 121.223 0.022 0.000 2.283 138 L HA 0.686 5.026 4.340 0.000 0.000 0.287 138 L C 1.057 177.948 176.870 0.035 0.000 1.073 138 L CA -0.615 54.227 54.840 0.003 0.000 0.822 138 L CB 0.364 42.423 42.059 0.000 0.000 1.186 138 L HN 0.242 nan 8.230 nan 0.000 0.436 139 M N 3.795 123.364 119.600 -0.051 0.000 2.252 139 M HA 0.165 4.645 4.480 0.000 0.000 0.321 139 M C 0.702 176.951 176.300 -0.085 0.000 1.070 139 M CA 0.293 55.435 55.300 -0.263 0.000 1.143 139 M CB 0.311 32.702 32.600 -0.349 0.000 1.498 139 M HN 0.798 nan 8.290 nan 0.000 0.445 140 A N 1.302 124.093 122.820 -0.049 0.000 2.272 140 A HA 0.119 4.439 4.320 0.000 0.000 0.275 140 A C 0.075 177.356 177.584 -0.504 0.000 1.096 140 A CA -0.486 51.482 52.037 -0.116 0.000 0.822 140 A CB 0.192 19.172 19.000 -0.033 0.000 1.088 140 A HN 0.790 nan 8.150 nan 0.000 0.495 141 D N 1.461 121.650 120.400 -0.351 0.000 2.489 141 D HA 0.086 4.726 4.640 0.000 0.000 0.237 141 D C 0.905 176.873 176.300 -0.553 0.000 1.212 141 D CA 0.004 53.745 54.000 -0.432 0.000 1.058 141 D CB 0.021 40.785 40.800 -0.059 0.000 1.098 141 D HN 0.311 nan 8.370 nan 0.000 0.509 142 M N 1.429 120.270 119.600 -1.266 0.000 2.476 142 M HA -0.079 4.401 4.480 0.000 0.000 0.262 142 M C 0.961 177.108 176.300 -0.255 0.000 1.079 142 M CA 0.656 55.502 55.300 -0.757 0.000 1.104 142 M CB -0.196 31.710 32.600 -1.157 0.000 1.409 142 M HN 0.215 nan 8.290 nan 0.000 0.467 143 D N 0.828 121.252 120.400 0.040 0.000 2.091 143 D HA -0.021 4.619 4.640 0.000 0.000 0.199 143 D C 2.051 178.403 176.300 0.087 0.000 0.980 143 D CA 1.640 55.763 54.000 0.205 0.000 0.831 143 D CB -0.123 40.907 40.800 0.384 0.000 0.987 143 D HN 0.276 nan 8.370 nan 0.000 0.460 144 A N 0.579 123.440 122.820 0.069 0.000 1.902 144 A HA -0.126 4.194 4.320 0.000 0.000 0.217 144 A C 2.059 179.642 177.584 -0.002 0.000 1.181 144 A CA 0.922 52.981 52.037 0.037 0.000 0.623 144 A CB -0.564 18.460 19.000 0.040 0.000 0.818 144 A HN 0.133 nan 8.150 nan 0.000 0.443 145 L N -0.434 120.761 121.223 -0.046 0.000 2.056 145 L HA -0.073 4.267 4.340 0.000 0.000 0.207 145 L C 2.972 179.816 176.870 -0.043 0.000 1.078 145 L CA 1.874 56.678 54.840 -0.061 0.000 0.749 145 L CB -1.426 40.567 42.059 -0.110 0.000 0.901 145 L HN 0.412 nan 8.230 nan 0.000 0.433 146 A N -0.521 122.276 122.820 -0.038 0.000 1.940 146 A HA -0.267 4.053 4.320 0.000 0.000 0.219 146 A C 2.337 179.923 177.584 0.003 0.000 1.176 146 A CA 2.004 54.033 52.037 -0.014 0.000 0.631 146 A CB -0.441 18.563 19.000 0.008 0.000 0.814 146 A HN 0.357 nan 8.150 nan 0.000 0.446 147 K N 0.371 120.778 120.400 0.012 0.000 2.026 147 K HA -0.036 4.284 4.320 0.000 0.000 0.208 147 K C 1.499 178.103 176.600 0.007 0.000 1.048 147 K CA 1.805 58.101 56.287 0.015 0.000 0.929 147 K CB -0.683 31.832 32.500 0.025 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.439 148 I N 0.729 121.299 120.570 -0.000 0.000 2.286 148 I HA -0.269 3.901 4.170 0.000 0.000 0.248 148 I C 2.432 178.545 176.117 -0.006 0.000 1.115 148 I CA 1.356 62.654 61.300 -0.004 0.000 1.392 148 I CB -0.431 37.563 38.000 -0.009 0.000 1.065 148 I HN 0.283 nan 8.210 nan 0.000 0.418 149 S N 0.260 115.954 115.700 -0.011 0.000 2.359 149 S HA -0.252 4.218 4.470 0.000 0.000 0.224 149 S C 2.216 176.814 174.600 -0.004 0.000 1.035 149 S CA 1.684 59.877 58.200 -0.011 0.000 1.018 149 S CB -0.247 62.942 63.200 -0.017 0.000 0.876 149 S HN 0.508 nan 8.310 nan 0.000 0.448 150 A N 1.192 124.013 122.820 0.001 0.000 1.898 150 A HA -0.061 4.259 4.320 0.000 0.000 0.216 150 A C 1.848 179.435 177.584 0.005 0.000 1.181 150 A CA 1.809 53.849 52.037 0.005 0.000 0.620 150 A CB -0.887 18.119 19.000 0.009 0.000 0.819 150 A HN 0.544 nan 8.150 nan 0.000 0.442 151 D N -0.155 120.248 120.400 0.005 0.000 2.117 151 D HA -0.124 4.516 4.640 0.000 0.000 0.197 151 D C 2.245 178.547 176.300 0.003 0.000 0.987 151 D CA 2.242 56.245 54.000 0.005 0.000 0.829 151 D CB -0.637 40.166 40.800 0.005 0.000 0.961 151 D HN 0.620 nan 8.370 nan 0.000 0.460 152 T N -3.700 110.854 114.554 0.000 0.000 3.035 152 T HA 0.280 4.630 4.350 0.000 0.000 0.259 152 T C 1.787 176.486 174.700 -0.001 0.000 1.078 152 T CA 0.859 62.958 62.100 -0.001 0.000 1.132 152 T CB 0.256 69.121 68.868 -0.004 0.000 0.900 152 T HN 0.248 nan 8.240 nan 0.000 0.480 153 G N 0.768 109.568 108.800 -0.001 0.000 2.143 153 G HA2 -0.203 3.757 3.960 0.000 0.000 0.249 153 G HA3 -0.203 3.757 3.960 0.000 0.000 0.249 153 G C 0.019 174.918 174.900 -0.003 0.000 0.981 153 G CA -0.051 45.049 45.100 0.000 0.000 0.665 153 G HN 0.716 nan 8.290 nan 0.000 0.528 154 V N 2.289 122.199 119.914 -0.007 0.000 2.368 154 V HA 0.400 4.520 4.120 0.000 0.000 0.266 154 V C -1.393 174.691 176.094 -0.016 0.000 1.045 154 V CA -1.507 60.785 62.300 -0.012 0.000 0.899 154 V CB 1.336 33.150 31.823 -0.016 0.000 1.006 154 V HN 0.134 nan 8.190 nan 0.000 0.470 155 P HA 0.179 nan 4.420 nan 0.000 0.269 155 P C -0.489 176.790 177.300 -0.036 0.000 1.215 155 P CA -0.064 63.025 63.100 -0.018 0.000 0.780 155 P CB 0.581 32.275 31.700 -0.010 0.000 0.898 156 L N 1.871 123.067 121.223 -0.045 0.000 2.360 156 L HA 0.561 4.901 4.340 0.000 0.000 0.271 156 L C -0.029 176.788 176.870 -0.088 0.000 1.057 156 L CA -0.887 53.912 54.840 -0.070 0.000 0.803 156 L CB 0.888 42.901 42.059 -0.077 0.000 1.207 156 L HN 0.239 nan 8.230 nan 0.000 0.445 157 L N 2.178 123.329 121.223 -0.120 0.000 2.404 157 L HA 0.354 4.694 4.340 0.000 0.000 0.272 157 L C -0.731 176.012 176.870 -0.211 0.000 0.980 157 L CA -0.053 54.696 54.840 -0.152 0.000 0.836 157 L CB 1.790 43.761 42.059 -0.145 0.000 1.238 157 L HN 0.516 nan 8.230 nan 0.000 0.408 158 Q N 3.058 122.713 119.800 -0.243 0.000 2.294 158 Q HA 0.204 4.544 4.340 0.000 0.000 0.257 158 Q C -0.877 174.844 176.000 -0.466 0.000 0.955 158 Q CA -0.272 55.322 55.803 -0.349 0.000 0.936 158 Q CB 1.241 29.822 28.738 -0.261 0.000 1.188 158 Q HN 0.516 nan 8.270 nan 0.000 0.420 159 D N 2.128 122.206 120.400 -0.537 0.000 2.453 159 D HA 0.191 4.831 4.640 0.000 0.000 0.223 159 D C -0.322 175.560 176.300 -0.697 0.000 1.183 159 D CA -0.284 53.391 54.000 -0.543 0.000 0.933 159 D CB 0.622 41.153 40.800 -0.448 0.000 1.038 159 D HN 0.576 nan 8.370 nan 0.000 0.513 160 A N 3.371 125.733 122.820 -0.763 0.000 2.640 160 A HA 0.468 4.788 4.320 0.000 0.000 0.282 160 A C 1.782 178.909 177.584 -0.763 0.000 1.357 160 A CA 0.302 51.857 52.037 -0.803 0.000 0.946 160 A CB -0.253 18.085 19.000 -1.103 0.000 1.065 160 A HN 0.568 nan 8.150 nan 0.000 0.541 161 A N -0.375 122.104 122.820 -0.567 0.000 1.978 161 A HA -0.187 4.133 4.320 0.000 0.000 0.220 161 A C 1.680 179.195 177.584 -0.115 0.000 1.170 161 A CA 1.747 53.582 52.037 -0.338 0.000 0.636 161 A CB -0.762 18.050 19.000 -0.314 0.000 0.810 161 A HN 0.798 nan 8.150 nan 0.000 0.448 162 H N -2.022 116.864 119.070 -0.307 0.000 2.551 162 H HA 0.420 4.977 4.556 0.000 0.000 0.271 162 H C 0.976 176.334 175.328 0.051 0.000 0.984 162 H CA 0.145 56.044 56.048 -0.248 0.000 1.164 162 H CB 0.308 30.032 29.762 -0.063 0.000 1.437 162 H HN 0.490 nan 8.280 nan 0.000 0.550 163 A N 0.956 123.882 122.820 0.176 0.000 3.041 163 A HA 0.164 4.484 4.320 0.000 0.000 0.307 163 A C -0.833 176.979 177.584 0.380 0.000 1.116 163 A CA -0.570 51.606 52.037 0.232 0.000 1.001 163 A CB -0.775 18.343 19.000 0.198 0.000 1.112 163 A HN 0.293 nan 8.150 nan 0.000 0.556 164 H N -0.284 119.056 119.070 0.451 0.000 2.886 164 H HA 0.379 4.935 4.556 0.000 0.000 0.329 164 H C 1.485 177.047 175.328 0.389 0.000 1.044 164 H CA 1.331 57.698 56.048 0.532 0.000 1.456 164 H CB 0.636 30.626 29.762 0.380 0.000 1.464 164 H HN 0.711 nan 8.280 nan 0.000 0.573 165 G N 1.317 110.428 108.800 0.518 0.000 2.153 165 G HA2 -0.200 3.760 3.960 0.000 0.000 0.252 165 G HA3 -0.200 3.760 3.960 0.000 0.000 0.252 165 G C 0.422 175.413 174.900 0.152 0.000 0.994 165 G CA 0.087 45.309 45.100 0.203 0.000 0.698 165 G HN 0.915 nan 8.290 nan 0.000 0.521 166 A N -0.464 122.465 122.820 0.182 0.000 2.286 166 A HA 0.900 5.220 4.320 0.000 0.000 0.286 166 A C 0.621 178.245 177.584 0.067 0.000 1.097 166 A CA -0.149 51.945 52.037 0.096 0.000 0.821 166 A CB 0.714 19.754 19.000 0.067 0.000 1.076 166 A HN 0.542 nan 8.150 nan 0.000 0.490 167 R N 0.268 120.793 120.500 0.043 0.000 2.621 167 R HA 0.307 4.647 4.340 0.000 0.000 0.284 167 R C -1.702 174.664 176.300 0.110 0.000 0.998 167 R CA -0.411 55.723 56.100 0.057 0.000 0.895 167 R CB 2.067 32.377 30.300 0.016 0.000 1.195 167 R HN 0.871 nan 8.270 nan 0.000 0.450 168 W N 5.012 126.261 121.300 -0.085 0.000 2.424 168 W HA 0.146 4.807 4.660 0.001 0.000 0.318 168 W C -0.748 175.739 176.519 -0.053 0.000 1.016 168 W CA -0.383 56.911 57.345 -0.084 0.000 1.268 168 W CB 1.350 30.744 29.460 -0.110 0.000 1.297 168 W HN 0.596 nan 8.180 nan 0.000 0.428 169 Q N 3.820 123.282 119.800 -0.565 0.000 2.452 169 Q HA -0.207 4.133 4.340 0.000 0.000 0.318 169 Q C 1.066 176.952 176.000 -0.190 0.000 1.386 169 Q CA 1.723 57.241 55.803 -0.474 0.000 0.872 169 Q CB -1.814 26.593 28.738 -0.552 0.000 1.151 169 Q HN 1.132 nan 8.270 nan 0.000 0.417 170 G N -0.628 108.094 108.800 -0.129 0.000 2.196 170 G HA2 -0.370 3.590 3.960 0.000 0.000 0.268 170 G HA3 -0.370 3.590 3.960 0.000 0.000 0.268 170 G C 0.188 175.070 174.900 -0.031 0.000 0.975 170 G CA 1.164 46.222 45.100 -0.069 0.000 0.648 170 G HN 0.376 nan 8.290 nan 0.000 0.538 171 K N 0.424 120.827 120.400 0.005 0.000 2.138 171 K HA 0.553 4.873 4.320 0.000 0.000 0.263 171 K C 0.784 177.417 176.600 0.055 0.000 0.965 171 K CA -0.839 55.471 56.287 0.037 0.000 0.868 171 K CB 1.285 33.834 32.500 0.082 0.000 1.083 171 K HN 0.215 nan 8.250 nan 0.000 0.443 172 R N 0.776 121.295 120.500 0.032 0.000 2.637 172 R HA 0.062 4.402 4.340 0.000 0.000 0.269 172 R C 1.378 177.737 176.300 0.099 0.000 1.089 172 R CA -0.461 55.664 56.100 0.041 0.000 1.177 172 R CB 0.455 30.741 30.300 -0.024 0.000 1.091 172 R HN 0.352 nan 8.270 nan 0.000 0.540 173 V N 1.252 121.272 119.914 0.176 0.000 2.380 173 V HA -0.225 3.895 4.120 0.000 0.000 0.251 173 V C 1.892 178.074 176.094 0.145 0.000 1.063 173 V CA 2.415 64.828 62.300 0.188 0.000 1.055 173 V CB -0.615 31.415 31.823 0.346 0.000 0.657 173 V HN 1.084 nan 8.190 nan 0.000 0.455 174 G N -1.203 107.696 108.800 0.166 0.000 3.026 174 G HA2 -0.021 3.939 3.960 0.000 0.000 0.208 174 G HA3 -0.021 3.939 3.960 0.000 0.000 0.208 174 G C 0.913 175.851 174.900 0.064 0.000 1.169 174 G CA -0.022 45.144 45.100 0.110 0.000 0.788 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 E N -0.351 119.885 120.200 0.059 0.000 2.569 175 E HA 0.285 4.635 4.350 0.000 0.000 0.205 175 E C 1.133 177.764 176.600 0.051 0.000 1.006 175 E CA -0.206 56.219 56.400 0.041 0.000 0.985 175 E CB 0.428 30.146 29.700 0.029 0.000 1.060 175 E HN 0.308 nan 8.360 nan 0.000 0.460 176 L N 0.059 121.314 121.223 0.053 0.000 2.667 176 L HA 0.161 4.501 4.340 0.000 0.000 0.232 176 L C 0.186 177.076 176.870 0.033 0.000 1.138 176 L CA 0.037 54.909 54.840 0.053 0.000 0.921 176 L CB 0.372 42.452 42.059 0.036 0.000 1.180 176 L HN 0.099 nan 8.230 nan 0.000 0.487 177 D N -0.248 120.172 120.400 0.032 0.000 3.028 177 D HA -0.163 4.477 4.640 0.000 0.000 0.207 177 D C 0.175 176.486 176.300 0.020 0.000 1.100 177 D CA 1.148 55.165 54.000 0.029 0.000 0.995 177 D CB -0.583 40.233 40.800 0.028 0.000 1.108 177 D HN 0.444 nan 8.370 nan 0.000 0.421 178 S N -0.988 114.714 115.700 0.004 0.000 2.568 178 S HA 0.724 5.194 4.470 0.000 0.000 0.293 178 S C 0.263 174.836 174.600 -0.045 0.000 1.089 178 S CA -1.095 57.092 58.200 -0.021 0.000 0.945 178 S CB 1.855 65.027 63.200 -0.047 0.000 1.077 178 S HN 0.221 nan 8.310 nan 0.000 0.485 179 I N 1.662 122.186 120.570 -0.077 0.000 2.892 179 I HA 0.413 4.583 4.170 0.000 0.000 0.287 179 I C 0.646 176.640 176.117 -0.206 0.000 1.205 179 I CA 0.339 61.524 61.300 -0.191 0.000 1.409 179 I CB 0.503 38.354 38.000 -0.248 0.000 1.367 179 I HN 0.945 nan 8.210 nan 0.000 0.597 180 A N 3.429 126.101 122.820 -0.245 0.000 2.539 180 A HA 0.799 5.119 4.320 0.000 0.000 0.296 180 A C -0.470 176.909 177.584 -0.342 0.000 1.073 180 A CA -0.511 51.348 52.037 -0.296 0.000 0.700 180 A CB 1.740 20.569 19.000 -0.285 0.000 1.296 180 A HN 0.675 nan 8.150 nan 0.000 0.405 181 T N -1.257 113.011 114.554 -0.476 0.000 2.887 181 T HA 0.839 5.189 4.350 0.000 0.000 0.288 181 T C -0.766 173.532 174.700 -0.671 0.000 1.021 181 T CA -0.435 61.432 62.100 -0.389 0.000 1.000 181 T CB 0.911 69.605 68.868 -0.289 0.000 1.034 181 T HN 0.390 nan 8.240 nan 0.000 0.467 182 F N 0.321 120.066 119.950 -0.342 0.000 2.631 182 F HA 0.763 5.290 4.527 0.000 0.000 0.328 182 F C 0.562 176.014 175.800 -0.580 0.000 1.067 182 F CA -0.948 56.747 58.000 -0.509 0.000 0.969 182 F CB 2.429 41.046 39.000 -0.639 0.000 1.332 182 F HN 0.747 nan 8.300 nan 0.000 0.490 183 S N 0.154 115.642 115.700 -0.354 0.000 2.536 183 S HA 0.644 5.114 4.470 0.000 0.000 0.298 183 S C -0.950 173.410 174.600 -0.400 0.000 1.083 183 S CA -0.378 57.614 58.200 -0.348 0.000 0.995 183 S CB 0.564 63.641 63.200 -0.205 0.000 1.058 183 S HN 0.420 nan 8.310 nan 0.000 0.488 184 F N 1.919 121.925 119.950 0.094 0.000 2.805 184 F HA 0.404 4.932 4.527 0.000 0.000 0.317 184 F C 0.955 176.769 175.800 0.024 0.000 1.146 184 F CA -0.607 57.425 58.000 0.054 0.000 1.265 184 F CB 0.118 39.108 39.000 -0.017 0.000 0.992 184 F HN 0.530 nan 8.300 nan 0.000 0.511 185 Q N 1.326 121.186 119.800 0.100 0.000 2.479 185 Q HA -0.107 4.233 4.340 0.000 0.000 0.267 185 Q C 1.305 177.383 176.000 0.130 0.000 1.071 185 Q CA 0.419 56.261 55.803 0.066 0.000 0.935 185 Q CB 0.633 29.351 28.738 -0.034 0.000 1.295 185 Q HN 0.385 nan 8.270 nan 0.000 0.476 186 N N 1.391 120.165 118.700 0.125 0.000 2.132 186 N HA -0.155 4.585 4.740 0.000 0.000 0.191 186 N C 1.341 177.065 175.510 0.355 0.000 1.015 186 N CA 2.022 55.179 53.050 0.178 0.000 0.864 186 N CB -0.375 38.194 38.487 0.137 0.000 1.006 186 N HN 0.655 nan 8.380 nan 0.000 0.430 187 G N -0.507 108.482 108.800 0.315 0.000 2.985 187 G HA2 -0.008 3.952 3.960 0.000 0.000 0.209 187 G HA3 -0.008 3.952 3.960 0.000 0.000 0.209 187 G C 0.380 175.584 174.900 0.507 0.000 1.165 187 G CA -0.168 45.166 45.100 0.390 0.000 0.776 187 G HN 0.107 nan 8.290 nan 0.000 0.541 188 K N 0.033 120.694 120.400 0.434 0.000 2.187 188 K HA 0.225 4.545 4.320 0.000 0.000 0.247 188 K C 1.361 178.225 176.600 0.440 0.000 1.019 188 K CA -0.522 55.938 56.287 0.289 0.000 0.893 188 K CB 0.855 33.400 32.500 0.074 0.000 1.025 188 K HN -0.018 nan 8.250 nan 0.000 0.500 189 L N 0.139 121.393 121.223 0.051 0.000 2.275 189 L HA -0.053 4.287 4.340 0.000 0.000 0.215 189 L C 0.965 177.989 176.870 0.257 0.000 1.119 189 L CA 0.969 55.771 54.840 -0.064 0.000 0.790 189 L CB -0.137 41.845 42.059 -0.129 0.000 0.919 189 L HN 0.555 nan 8.230 nan 0.000 0.443 190 M N -2.554 117.092 119.600 0.076 0.000 2.378 190 M HA 0.568 5.048 4.480 0.000 0.000 0.289 190 M C -0.675 175.741 176.300 0.194 0.000 1.136 190 M CA -0.355 55.060 55.300 0.191 0.000 0.917 190 M CB 2.373 35.035 32.600 0.103 0.000 1.669 190 M HN -0.319 nan 8.290 nan 0.000 0.461 191 T N 0.910 115.522 114.554 0.097 0.000 2.894 191 T HA 0.817 5.167 4.350 0.000 0.000 0.309 191 T C -1.074 173.592 174.700 -0.056 0.000 1.208 191 T CA 0.072 62.226 62.100 0.091 0.000 1.016 191 T CB 2.037 71.004 68.868 0.165 0.000 1.192 191 T HN 0.929 nan 8.240 nan 0.000 0.491 192 A N 1.230 124.029 122.820 -0.035 0.000 2.616 192 A HA 0.661 4.981 4.320 0.000 0.000 0.294 192 A C 1.418 178.980 177.584 -0.036 0.000 1.091 192 A CA 0.776 52.760 52.037 -0.088 0.000 0.971 192 A CB -0.763 18.145 19.000 -0.154 0.000 1.222 192 A HN 1.951 nan 8.150 nan 0.000 0.521 193 G N -0.257 108.546 108.800 0.006 0.000 3.329 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 193 G C 0.015 174.942 174.900 0.044 0.000 1.358 193 G CA 0.459 45.571 45.100 0.020 0.000 0.856 193 G HN 0.572 nan 8.290 nan 0.000 0.551 194 E N 0.570 120.797 120.200 0.044 0.000 2.343 194 E HA 0.640 4.990 4.350 0.000 0.000 0.270 194 E C 0.120 176.783 176.600 0.105 0.000 0.895 194 E CA 0.116 56.554 56.400 0.063 0.000 0.767 194 E CB 1.860 31.587 29.700 0.046 0.000 1.248 194 E HN 1.687 nan 8.360 nan 0.000 0.440 195 G N -0.491 108.395 108.800 0.142 0.000 2.347 195 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 195 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 195 G C -0.967 174.058 174.900 0.207 0.000 1.481 195 G CA -0.174 45.068 45.100 0.236 0.000 0.914 195 G HN 0.692 nan 8.290 nan 0.000 0.638 196 G N -1.452 107.478 108.800 0.216 0.000 2.687 196 G HA2 1.117 5.077 3.960 0.000 0.000 0.291 196 G HA3 1.117 5.077 3.960 0.000 0.000 0.291 196 G C -0.832 174.112 174.900 0.074 0.000 1.420 196 G CA 0.412 45.460 45.100 -0.087 0.000 0.796 196 G HN 2.262 nan 8.290 nan 0.000 0.485 197 A N -1.278 121.519 122.820 -0.040 0.000 2.604 197 A HA 0.747 5.067 4.320 0.000 0.000 0.295 197 A C -1.618 176.031 177.584 0.109 0.000 1.067 197 A CA -0.459 51.638 52.037 0.099 0.000 0.683 197 A CB 1.649 20.689 19.000 0.065 0.000 1.281 197 A HN 1.511 nan 8.150 nan 0.000 0.407 198 V N 1.057 121.055 119.914 0.140 0.000 2.448 198 V HA 0.627 4.747 4.120 0.000 0.000 0.295 198 V C -0.443 175.678 176.094 0.045 0.000 1.025 198 V CA -0.584 61.724 62.300 0.013 0.000 0.859 198 V CB 1.425 33.224 31.823 -0.038 0.000 0.988 198 V HN 0.751 nan 8.190 nan 0.000 0.431 199 V N 5.298 125.161 119.914 -0.085 0.000 2.628 199 V HA 0.619 4.739 4.120 0.000 0.000 0.306 199 V C -1.117 174.872 176.094 -0.175 0.000 1.045 199 V CA -0.479 61.868 62.300 0.078 0.000 0.905 199 V CB 1.992 33.980 31.823 0.274 0.000 0.997 199 V HN 0.710 nan 8.190 nan 0.000 0.436 200 F N 6.404 126.430 119.950 0.126 0.000 2.477 200 F HA 0.567 5.094 4.527 -0.001 0.000 0.335 200 F C -2.021 173.811 175.800 0.053 0.000 1.130 200 F CA -2.511 55.559 58.000 0.117 0.000 0.948 200 F CB 1.863 40.983 39.000 0.200 0.000 1.154 200 F HN 0.318 nan 8.300 nan 0.000 0.439 201 P HA 0.028 nan 4.420 nan 0.000 0.273 201 P C -0.591 176.758 177.300 0.083 0.000 1.250 201 P CA -0.275 62.881 63.100 0.093 0.000 0.793 201 P CB 0.858 32.600 31.700 0.070 0.000 1.011 202 D N -0.908 119.506 120.400 0.023 0.000 2.488 202 D HA 0.301 4.941 4.640 0.000 0.000 0.238 202 D C 1.463 177.789 176.300 0.043 0.000 1.138 202 D CA 2.234 56.234 54.000 0.001 0.000 0.873 202 D CB -0.338 40.454 40.800 -0.014 0.000 1.183 202 D HN 0.693 nan 8.370 nan 0.000 0.458 203 G N 2.400 111.233 108.800 0.054 0.000 2.175 203 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 203 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 203 G C 0.602 175.568 174.900 0.110 0.000 0.982 203 G CA -0.176 44.967 45.100 0.071 0.000 0.641 203 G HN 0.555 nan 8.290 nan 0.000 0.527 204 E N 0.383 120.684 120.200 0.169 0.000 2.736 204 E HA 0.199 4.549 4.350 0.000 0.000 0.208 204 E C 1.608 178.341 176.600 0.222 0.000 0.996 204 E CA 0.440 56.973 56.400 0.222 0.000 1.104 204 E CB 0.141 30.035 29.700 0.324 0.000 1.111 204 E HN 0.357 nan 8.360 nan 0.000 0.455 205 T N 0.947 115.618 114.554 0.194 0.000 2.699 205 T HA -0.207 4.143 4.350 0.000 0.000 0.268 205 T C 1.756 176.476 174.700 0.034 0.000 1.036 205 T CA 1.581 63.769 62.100 0.147 0.000 1.147 205 T CB 0.086 69.069 68.868 0.191 0.000 0.862 205 T HN 0.218 nan 8.240 nan 0.000 0.446 206 E N 0.724 120.947 120.200 0.037 0.000 2.085 206 E HA -0.115 4.235 4.350 0.000 0.000 0.194 206 E C 2.270 178.855 176.600 -0.024 0.000 0.994 206 E CA 1.191 57.591 56.400 -0.001 0.000 0.801 206 E CB 0.016 29.730 29.700 0.023 0.000 0.743 206 E HN 0.368 nan 8.360 nan 0.000 0.453 207 K N -0.813 119.606 120.400 0.031 0.000 2.097 207 K HA -0.163 4.157 4.320 0.000 0.000 0.205 207 K C 2.122 178.667 176.600 -0.090 0.000 1.050 207 K CA 1.075 57.411 56.287 0.082 0.000 0.938 207 K CB -0.250 32.411 32.500 0.268 0.000 0.718 207 K HN 0.225 nan 8.250 nan 0.000 0.442 208 Y N 2.666 122.597 120.300 -0.615 0.000 2.097 208 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 208 Y C 2.057 177.654 175.900 -0.505 0.000 1.152 208 Y CA 1.592 58.953 58.100 -1.231 0.000 1.136 208 Y CB -0.159 37.519 38.460 -1.302 0.000 0.975 208 Y HN 0.003 nan 8.280 nan 0.000 0.498 209 E N -0.242 119.592 120.200 -0.611 0.000 2.058 209 E HA -0.175 4.175 4.350 0.000 0.000 0.194 209 E C 2.205 178.651 176.600 -0.255 0.000 0.997 209 E CA 2.011 58.114 56.400 -0.495 0.000 0.801 209 E CB -0.792 28.751 29.700 -0.262 0.000 0.746 209 E HN 0.532 nan 8.360 nan 0.000 0.450 210 T N 1.537 116.004 114.554 -0.145 0.000 2.720 210 T HA -0.144 4.206 4.350 0.000 0.000 0.268 210 T C 1.973 176.665 174.700 -0.013 0.000 1.037 210 T CA 1.635 63.709 62.100 -0.044 0.000 1.144 210 T CB -0.298 68.568 68.868 -0.004 0.000 0.864 210 T HN 0.297 nan 8.240 nan 0.000 0.444 211 A N 1.192 123.996 122.820 -0.027 0.000 1.883 211 A HA -0.092 4.228 4.320 0.000 0.000 0.217 211 A C 2.019 179.600 177.584 -0.004 0.000 1.186 211 A CA 1.627 53.692 52.037 0.046 0.000 0.624 211 A CB -1.126 17.995 19.000 0.202 0.000 0.822 211 A HN 0.467 nan 8.150 nan 0.000 0.444 212 F N 0.568 120.353 119.950 -0.275 0.000 2.065 212 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 212 F C 2.009 177.863 175.800 0.090 0.000 1.112 212 F CA 2.008 59.901 58.000 -0.178 0.000 1.212 212 F CB -0.343 38.414 39.000 -0.405 0.000 0.975 212 F HN 0.163 nan 8.300 nan 0.000 0.476 213 L N -0.044 121.321 121.223 0.236 0.000 2.012 213 L HA -0.249 4.091 4.340 0.000 0.000 0.210 213 L C 2.635 179.554 176.870 0.082 0.000 1.073 213 L CA 1.627 56.566 54.840 0.166 0.000 0.748 213 L CB -0.692 41.429 42.059 0.103 0.000 0.891 213 L HN 0.061 nan 8.230 nan 0.000 0.431 214 R N -0.776 119.764 120.500 0.068 0.000 2.189 214 R HA -0.150 4.190 4.340 0.000 0.000 0.223 214 R C 2.088 178.411 176.300 0.038 0.000 1.092 214 R CA 1.040 57.170 56.100 0.050 0.000 0.989 214 R CB -0.466 29.864 30.300 0.050 0.000 0.876 214 R HN 0.602 nan 8.270 nan 0.000 0.457 215 H N -1.118 117.885 119.070 -0.113 0.000 2.551 215 H HA 0.132 4.688 4.556 -0.000 0.000 0.266 215 H C 0.182 175.404 175.328 -0.178 0.000 0.964 215 H CA 0.501 56.462 56.048 -0.145 0.000 1.180 215 H CB 0.434 30.096 29.762 -0.168 0.000 1.408 215 H HN -0.126 nan 8.280 nan 0.000 0.563 216 S N 0.364 115.830 115.700 -0.389 0.000 2.457 216 S HA 0.318 4.788 4.470 0.000 0.000 0.237 216 S C 0.017 174.574 174.600 -0.072 0.000 1.213 216 S CA -0.031 57.942 58.200 -0.379 0.000 1.218 216 S CB -1.369 61.565 63.200 -0.443 0.000 0.922 216 S HN 0.555 nan 8.310 nan 0.000 0.488 217 C N 0.816 120.093 119.300 -0.038 0.000 4.268 217 C HA -0.197 4.263 4.460 0.000 0.000 0.299 217 C C 1.677 176.774 174.990 0.178 0.000 1.429 217 C CA 0.357 59.399 59.018 0.040 0.000 2.018 217 C CB -2.543 25.223 27.740 0.043 0.000 1.277 217 C HN 1.225 nan 8.230 nan 0.000 0.767 218 G N 0.205 109.082 108.800 0.128 0.000 2.258 218 G HA2 -0.326 3.634 3.960 0.000 0.000 0.274 218 G HA3 -0.326 3.634 3.960 0.000 0.000 0.274 218 G C 0.041 175.052 174.900 0.185 0.000 1.021 218 G CA 0.842 46.035 45.100 0.155 0.000 0.798 218 G HN 0.992 nan 8.290 nan 0.000 0.507 219 R N 0.473 121.076 120.500 0.172 0.000 2.255 219 R HA 0.489 4.829 4.340 0.000 0.000 0.326 219 R C -2.295 174.055 176.300 0.083 0.000 0.986 219 R CA -2.110 54.023 56.100 0.055 0.000 0.847 219 R CB 1.122 31.468 30.300 0.077 0.000 1.111 219 R HN 0.014 nan 8.270 nan 0.000 0.452 220 P HA -0.044 nan 4.420 nan 0.000 0.265 220 P C 0.048 177.368 177.300 0.035 0.000 1.187 220 P CA -0.168 62.949 63.100 0.028 0.000 0.766 220 P CB 0.587 32.275 31.700 -0.020 0.000 0.820 221 R N 2.453 122.956 120.500 0.005 0.000 2.117 221 R HA -0.151 4.189 4.340 0.000 0.000 0.243 221 R C 0.519 176.786 176.300 -0.056 0.000 1.143 221 R CA 1.807 57.899 56.100 -0.014 0.000 0.968 221 R CB -0.729 29.425 30.300 -0.243 0.000 0.863 221 R HN 0.467 nan 8.270 nan 0.000 0.444 222 D N 0.024 120.380 120.400 -0.073 0.000 2.340 222 D HA -0.007 4.633 4.640 0.000 0.000 0.217 222 D C -0.226 176.040 176.300 -0.056 0.000 1.081 222 D CA -0.116 53.844 54.000 -0.066 0.000 0.842 222 D CB -0.198 40.559 40.800 -0.071 0.000 0.934 222 D HN 0.277 nan 8.370 nan 0.000 0.511 223 D N 0.172 120.539 120.400 -0.054 0.000 2.443 223 D HA 0.017 4.657 4.640 0.000 0.000 0.239 223 D C 1.113 177.342 176.300 -0.118 0.000 1.136 223 D CA 0.268 54.232 54.000 -0.060 0.000 0.879 223 D CB 0.842 41.595 40.800 -0.077 0.000 1.195 223 D HN -0.142 nan 8.370 nan 0.000 0.443 224 R N 1.779 122.202 120.500 -0.129 0.000 2.419 224 R HA 0.204 4.544 4.340 0.000 0.000 0.235 224 R C 0.618 176.693 176.300 -0.375 0.000 0.899 224 R CA -0.186 55.787 56.100 -0.213 0.000 1.048 224 R CB 0.652 30.889 30.300 -0.105 0.000 1.182 224 R HN 0.317 nan 8.270 nan 0.000 0.544 225 R N 0.236 120.559 120.500 -0.295 0.000 2.577 225 R HA 0.152 4.492 4.340 0.000 0.000 0.344 225 R C -0.719 175.318 176.300 -0.439 0.000 1.037 225 R CA -0.358 55.543 56.100 -0.332 0.000 1.102 225 R CB -0.112 30.110 30.300 -0.131 0.000 1.313 225 R HN 0.157 nan 8.270 nan 0.000 0.561 226 Y N -0.748 119.402 120.300 -0.251 0.000 3.477 226 Y HA -0.230 4.320 4.550 -0.000 0.000 0.216 226 Y C -0.326 175.327 175.900 -0.413 0.000 1.296 226 Y CA -0.187 57.741 58.100 -0.287 0.000 1.535 226 Y CB -3.076 35.361 38.460 -0.038 0.000 1.482 226 Y HN 0.034 nan 8.280 nan 0.000 0.597 227 F N 1.289 121.157 119.950 -0.136 0.000 2.626 227 F HA 0.182 4.709 4.527 -0.001 0.000 0.353 227 F C 1.235 176.941 175.800 -0.157 0.000 1.230 227 F CA -0.678 57.273 58.000 -0.081 0.000 1.298 227 F CB -0.279 38.682 39.000 -0.064 0.000 1.670 227 F HN 0.150 nan 8.300 nan 0.000 0.633 228 H N 3.129 122.302 119.070 0.172 0.000 3.046 228 H HA 0.049 4.605 4.556 -0.000 0.000 0.303 228 H C 0.967 176.365 175.328 0.116 0.000 1.002 228 H CA 0.210 56.332 56.048 0.124 0.000 1.460 228 H CB 1.008 30.821 29.762 0.086 0.000 1.493 228 H HN 0.400 nan 8.280 nan 0.000 0.559 229 K N 3.596 124.086 120.400 0.150 0.000 2.128 229 K HA 0.140 4.460 4.320 0.000 0.000 0.202 229 K C 1.293 177.949 176.600 0.093 0.000 1.050 229 K CA 0.872 57.222 56.287 0.105 0.000 0.966 229 K CB 0.769 33.307 32.500 0.063 0.000 0.759 229 K HN 0.608 nan 8.250 nan 0.000 0.454 230 I N -3.542 117.085 120.570 0.095 0.000 3.191 230 I HA 0.563 4.733 4.170 0.000 0.000 0.313 230 I C -0.603 175.553 176.117 0.064 0.000 1.193 230 I CA -1.539 59.801 61.300 0.067 0.000 0.968 230 I CB 1.711 39.740 38.000 0.049 0.000 1.262 230 I HN -0.187 nan 8.210 nan 0.000 0.456 231 A N 1.141 123.986 122.820 0.040 0.000 2.366 231 A HA 0.805 5.125 4.320 0.000 0.000 0.250 231 A C 0.556 178.152 177.584 0.020 0.000 1.099 231 A CA 0.805 52.856 52.037 0.023 0.000 0.794 231 A CB -0.260 18.746 19.000 0.011 0.000 1.056 231 A HN 1.653 nan 8.150 nan 0.000 0.499 232 G N -1.639 107.162 108.800 0.002 0.000 2.564 232 G HA2 0.510 4.470 3.960 0.000 0.000 0.139 232 G HA3 0.510 4.470 3.960 0.000 0.000 0.139 232 G C -0.260 174.619 174.900 -0.035 0.000 1.147 232 G CA 0.728 45.824 45.100 -0.007 0.000 1.031 232 G HN 1.833 nan 8.290 nan 0.000 0.482 233 S N -1.477 114.191 115.700 -0.054 0.000 2.755 233 S HA 0.597 5.067 4.470 0.000 0.000 0.286 233 S C -1.960 172.575 174.600 -0.108 0.000 1.207 233 S CA 0.056 58.203 58.200 -0.089 0.000 0.892 233 S CB 1.481 64.604 63.200 -0.128 0.000 1.240 233 S HN 1.223 nan 8.310 nan 0.000 0.525 234 N N 1.051 119.673 118.700 -0.129 0.000 2.417 234 N HA 0.540 5.280 4.740 0.000 0.000 0.274 234 N C -0.914 174.508 175.510 -0.146 0.000 0.987 234 N CA -0.211 52.756 53.050 -0.138 0.000 0.912 234 N CB 0.738 39.178 38.487 -0.078 0.000 1.177 234 N HN 0.642 nan 8.380 nan 0.000 0.490 235 M N 2.158 121.680 119.600 -0.132 0.000 2.875 235 M HA 0.301 4.781 4.480 0.000 0.000 0.403 235 M C -0.023 176.370 176.300 0.155 0.000 1.304 235 M CA -0.432 54.881 55.300 0.022 0.000 0.854 235 M CB 0.621 33.276 32.600 0.092 0.000 1.415 235 M HN 0.174 nan 8.290 nan 0.000 0.505 236 R N 1.099 121.599 120.500 0.001 0.000 2.537 236 R HA 0.332 4.672 4.340 0.000 0.000 0.280 236 R C -0.595 175.800 176.300 0.158 0.000 1.058 236 R CA -0.261 55.881 56.100 0.070 0.000 1.057 236 R CB 0.827 31.117 30.300 -0.017 0.000 0.973 236 R HN 0.155 nan 8.270 nan 0.000 0.438 237 L N 3.117 124.453 121.223 0.189 0.000 2.334 237 L HA 0.208 4.548 4.340 0.000 0.000 0.277 237 L C -0.193 176.765 176.870 0.148 0.000 1.075 237 L CA -0.326 54.608 54.840 0.156 0.000 0.804 237 L CB 1.234 43.381 42.059 0.146 0.000 1.174 237 L HN 0.660 nan 8.230 nan 0.000 0.438 238 N N 1.853 120.635 118.700 0.137 0.000 2.445 238 N HA 0.127 4.867 4.740 0.000 0.000 0.264 238 N C 0.281 175.824 175.510 0.056 0.000 1.227 238 N CA -0.343 52.792 53.050 0.142 0.000 0.963 238 N CB 0.529 39.133 38.487 0.195 0.000 1.188 238 N HN 0.575 nan 8.380 nan 0.000 0.491 239 E N 0.008 120.188 120.200 -0.032 0.000 2.150 239 E HA -0.105 4.245 4.350 0.000 0.000 0.193 239 E C 1.110 177.589 176.600 -0.202 0.000 0.985 239 E CA 0.971 57.288 56.400 -0.137 0.000 0.814 239 E CB -0.335 29.255 29.700 -0.183 0.000 0.752 239 E HN 0.616 nan 8.360 nan 0.000 0.466 240 F N 1.710 121.636 119.950 -0.039 0.000 2.075 240 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 240 F C 2.752 178.480 175.800 -0.119 0.000 1.113 240 F CA 1.092 59.026 58.000 -0.110 0.000 1.218 240 F CB -0.989 37.914 39.000 -0.163 0.000 0.984 240 F HN -0.104 nan 8.300 nan 0.000 0.472 241 S N 0.184 115.934 115.700 0.082 0.000 2.365 241 S HA -0.270 4.200 4.470 0.000 0.000 0.225 241 S C 2.359 176.844 174.600 -0.192 0.000 1.039 241 S CA 1.293 59.462 58.200 -0.052 0.000 1.033 241 S CB -0.940 62.247 63.200 -0.022 0.000 0.887 241 S HN 0.392 nan 8.310 nan 0.000 0.447 242 A N 1.717 124.432 122.820 -0.175 0.000 1.902 242 A HA -0.129 4.191 4.320 0.000 0.000 0.217 242 A C 2.398 179.830 177.584 -0.254 0.000 1.181 242 A CA 2.112 53.971 52.037 -0.296 0.000 0.623 242 A CB -0.996 17.944 19.000 -0.101 0.000 0.818 242 A HN 0.648 nan 8.150 nan 0.000 0.443 243 S N -0.479 115.149 115.700 -0.120 0.000 2.383 243 S HA -0.100 4.370 4.470 0.000 0.000 0.227 243 S C 1.715 176.251 174.600 -0.106 0.000 1.026 243 S CA 1.343 59.500 58.200 -0.072 0.000 0.981 243 S CB -0.865 62.321 63.200 -0.022 0.000 0.818 243 S HN 0.244 nan 8.310 nan 0.000 0.472 244 V N 1.593 121.427 119.914 -0.133 0.000 2.490 244 V HA -0.070 4.050 4.120 0.000 0.000 0.250 244 V C 2.516 178.479 176.094 -0.220 0.000 1.061 244 V CA 1.223 63.437 62.300 -0.143 0.000 1.064 244 V CB -0.825 30.913 31.823 -0.141 0.000 0.670 244 V HN 0.361 nan 8.190 nan 0.000 0.461 245 L N -0.157 120.824 121.223 -0.403 0.000 2.093 245 L HA -0.072 4.268 4.340 0.000 0.000 0.208 245 L C 2.540 179.218 176.870 -0.320 0.000 1.085 245 L CA 1.739 56.201 54.840 -0.630 0.000 0.755 245 L CB -1.132 40.024 42.059 -1.505 0.000 0.904 245 L HN 0.276 nan 8.230 nan 0.000 0.435 246 R N -0.953 119.450 120.500 -0.162 0.000 2.096 246 R HA -0.107 4.233 4.340 0.000 0.000 0.235 246 R C 2.179 178.519 176.300 0.066 0.000 1.127 246 R CA 1.247 57.420 56.100 0.121 0.000 0.968 246 R CB -0.427 29.951 30.300 0.129 0.000 0.861 246 R HN 0.358 nan 8.270 nan 0.000 0.440 247 A N 0.777 123.601 122.820 0.008 0.000 1.968 247 A HA -0.126 4.194 4.320 0.000 0.000 0.217 247 A C 1.991 179.585 177.584 0.016 0.000 1.169 247 A CA 0.879 52.926 52.037 0.018 0.000 0.638 247 A CB -0.119 18.884 19.000 0.005 0.000 0.812 247 A HN 0.192 nan 8.150 nan 0.000 0.446 248 Q N -0.425 119.364 119.800 -0.019 0.000 2.079 248 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 248 Q C 2.181 178.213 176.000 0.054 0.000 0.974 248 Q CA 0.988 56.788 55.803 -0.005 0.000 0.840 248 Q CB -0.495 28.207 28.738 -0.060 0.000 0.898 248 Q HN 0.701 nan 8.270 nan 0.000 0.430 249 L N 0.487 121.754 121.223 0.073 0.000 2.021 249 L HA -0.253 4.087 4.340 0.000 0.000 0.215 249 L C 2.217 179.126 176.870 0.064 0.000 1.074 249 L CA 1.606 56.501 54.840 0.093 0.000 0.760 249 L CB -0.456 41.704 42.059 0.168 0.000 0.889 249 L HN 0.177 nan 8.230 nan 0.000 0.433 250 A N -0.409 122.464 122.820 0.088 0.000 2.070 250 A HA -0.190 4.130 4.320 0.000 0.000 0.220 250 A C 2.123 179.768 177.584 0.100 0.000 1.159 250 A CA 1.328 53.423 52.037 0.098 0.000 0.656 250 A CB -0.404 18.646 19.000 0.083 0.000 0.800 250 A HN 0.501 nan 8.150 nan 0.000 0.453 251 R N -1.220 119.339 120.500 0.098 0.000 2.300 251 R HA 0.162 4.502 4.340 0.000 0.000 0.199 251 R C 1.742 178.124 176.300 0.138 0.000 0.920 251 R CA 0.260 56.428 56.100 0.114 0.000 1.046 251 R CB -0.277 30.095 30.300 0.120 0.000 0.984 251 R HN 0.455 nan 8.270 nan 0.000 0.493 252 L N 1.885 123.186 121.223 0.131 0.000 1.970 252 L HA -0.203 4.137 4.340 0.000 0.000 0.212 252 L C 1.238 178.201 176.870 0.155 0.000 1.071 252 L CA 2.075 56.999 54.840 0.140 0.000 0.751 252 L CB -0.532 41.571 42.059 0.072 0.000 0.889 252 L HN -0.002 nan 8.230 nan 0.000 0.432 253 D N -0.380 120.127 120.400 0.179 0.000 2.133 253 D HA -0.283 4.357 4.640 0.000 0.000 0.192 253 D C 2.135 178.510 176.300 0.125 0.000 1.001 253 D CA 1.806 55.904 54.000 0.164 0.000 0.844 253 D CB -0.113 40.780 40.800 0.154 0.000 0.944 253 D HN 0.726 nan 8.370 nan 0.000 0.447 254 E N 0.173 120.444 120.200 0.118 0.000 2.208 254 E HA -0.155 4.195 4.350 0.000 0.000 0.193 254 E C 1.853 178.524 176.600 0.117 0.000 0.988 254 E CA 0.630 57.093 56.400 0.105 0.000 0.828 254 E CB 0.020 29.777 29.700 0.095 0.000 0.763 254 E HN 0.293 nan 8.360 nan 0.000 0.478 255 Q N 0.388 120.270 119.800 0.138 0.000 2.083 255 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 255 Q C 2.288 178.363 176.000 0.125 0.000 0.969 255 Q CA 1.476 57.368 55.803 0.148 0.000 0.838 255 Q CB -0.010 28.848 28.738 0.200 0.000 0.900 255 Q HN 0.419 nan 8.270 nan 0.000 0.436 256 I N 0.583 121.230 120.570 0.128 0.000 2.264 256 I HA -0.301 3.869 4.170 0.000 0.000 0.248 256 I C 2.361 178.580 176.117 0.170 0.000 1.111 256 I CA 0.901 62.291 61.300 0.151 0.000 1.382 256 I CB -0.431 37.654 38.000 0.141 0.000 1.060 256 I HN 0.190 nan 8.210 nan 0.000 0.418 257 A N 0.656 123.555 122.820 0.132 0.000 1.858 257 A HA -0.156 4.164 4.320 0.000 0.000 0.216 257 A C 2.433 180.079 177.584 0.103 0.000 1.190 257 A CA 1.841 53.946 52.037 0.113 0.000 0.617 257 A CB -1.012 18.041 19.000 0.090 0.000 0.827 257 A HN 0.219 nan 8.150 nan 0.000 0.443 258 V N 0.191 120.163 119.914 0.097 0.000 2.287 258 V HA -0.300 3.820 4.120 0.000 0.000 0.248 258 V C 2.649 178.786 176.094 0.072 0.000 1.053 258 V CA 2.314 64.664 62.300 0.084 0.000 1.027 258 V CB -0.904 30.974 31.823 0.090 0.000 0.646 258 V HN 0.513 nan 8.190 nan 0.000 0.447 259 R N -0.169 120.377 120.500 0.076 0.000 2.091 259 R HA -0.224 4.116 4.340 0.000 0.000 0.238 259 R C 2.135 178.346 176.300 -0.148 0.000 1.136 259 R CA 2.002 58.103 56.100 0.001 0.000 0.959 259 R CB -0.509 29.829 30.300 0.064 0.000 0.856 259 R HN 0.544 nan 8.270 nan 0.000 0.437 260 D N 0.436 120.842 120.400 0.011 0.000 2.144 260 D HA -0.138 4.502 4.640 0.000 0.000 0.199 260 D C 1.710 178.058 176.300 0.079 0.000 0.984 260 D CA 1.098 55.151 54.000 0.089 0.000 0.834 260 D CB 0.178 41.148 40.800 0.283 0.000 0.955 260 D HN 0.212 nan 8.370 nan 0.000 0.465 261 E N -0.202 120.036 120.200 0.063 0.000 2.072 261 E HA -0.128 4.222 4.350 0.000 0.000 0.191 261 E C 2.222 178.840 176.600 0.029 0.000 0.985 261 E CA 0.605 57.034 56.400 0.049 0.000 0.801 261 E CB 0.024 29.752 29.700 0.046 0.000 0.750 261 E HN 0.309 nan 8.360 nan 0.000 0.452 262 R N 0.350 120.868 120.500 0.030 0.000 2.115 262 R HA -0.084 4.256 4.340 0.000 0.000 0.226 262 R C 2.030 178.366 176.300 0.060 0.000 1.100 262 R CA 0.605 56.725 56.100 0.033 0.000 0.980 262 R CB -0.548 29.784 30.300 0.053 0.000 0.875 262 R HN 0.473 nan 8.270 nan 0.000 0.445 263 W N 2.028 123.213 121.300 -0.190 0.000 2.418 263 W HA -0.127 4.534 4.660 0.000 0.000 0.292 263 W C 1.060 177.535 176.519 -0.074 0.000 1.213 263 W CA 1.102 58.346 57.345 -0.168 0.000 1.283 263 W CB 0.022 29.264 29.460 -0.364 0.000 1.119 263 W HN 0.008 nan 8.180 nan 0.000 0.542 264 T N 2.447 116.953 114.554 -0.079 0.000 2.597 264 T HA -0.308 4.042 4.350 0.000 0.000 0.267 264 T C 1.734 176.308 174.700 -0.210 0.000 1.053 264 T CA 2.246 64.257 62.100 -0.149 0.000 1.165 264 T CB -0.820 68.035 68.868 -0.020 0.000 0.863 264 T HN 0.138 nan 8.240 nan 0.000 0.427 265 L N 0.543 121.678 121.223 -0.147 0.000 1.989 265 L HA -0.000 4.340 4.340 0.000 0.000 0.211 265 L C 2.224 178.953 176.870 -0.234 0.000 1.071 265 L CA 1.620 56.363 54.840 -0.161 0.000 0.749 265 L CB -0.806 41.173 42.059 -0.133 0.000 0.890 265 L HN 0.198 nan 8.230 nan 0.000 0.431 266 L N -1.269 119.803 121.223 -0.253 0.000 2.027 266 L HA -0.137 4.203 4.340 0.000 0.000 0.206 266 L C 2.720 179.315 176.870 -0.458 0.000 1.074 266 L CA 2.003 56.682 54.840 -0.269 0.000 0.745 266 L CB -0.923 41.078 42.059 -0.098 0.000 0.898 266 L HN 0.437 nan 8.230 nan 0.000 0.433 267 S N -0.460 114.723 115.700 -0.861 0.000 2.372 267 S HA -0.330 4.140 4.470 0.000 0.000 0.227 267 S C 2.329 176.662 174.600 -0.445 0.000 1.044 267 S CA 1.999 59.629 58.200 -0.949 0.000 1.050 267 S CB -0.403 62.059 63.200 -1.230 0.000 0.901 267 S HN 0.576 nan 8.310 nan 0.000 0.447 268 R N 0.323 120.617 120.500 -0.343 0.000 2.066 268 R HA 0.014 4.354 4.340 0.000 0.000 0.232 268 R C 2.430 178.633 176.300 -0.162 0.000 1.131 268 R CA 1.648 57.629 56.100 -0.199 0.000 0.955 268 R CB -0.572 29.641 30.300 -0.145 0.000 0.851 268 R HN 0.458 nan 8.270 nan 0.000 0.432 269 L N 0.739 121.862 121.223 -0.167 0.000 2.043 269 L HA -0.227 4.113 4.340 0.000 0.000 0.212 269 L C 2.410 179.194 176.870 -0.143 0.000 1.075 269 L CA 0.894 55.660 54.840 -0.122 0.000 0.752 269 L CB -0.459 41.521 42.059 -0.131 0.000 0.891 269 L HN 0.265 nan 8.230 nan 0.000 0.432 270 L N -0.122 120.978 121.223 -0.205 0.000 2.056 270 L HA -0.060 4.280 4.340 0.000 0.000 0.207 270 L C 2.627 179.399 176.870 -0.163 0.000 1.078 270 L CA 2.002 56.698 54.840 -0.239 0.000 0.749 270 L CB -1.705 40.169 42.059 -0.309 0.000 0.901 270 L HN 0.180 nan 8.230 nan 0.000 0.433 271 G N -1.373 107.345 108.800 -0.137 0.000 2.498 271 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 271 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 271 G C 1.547 176.412 174.900 -0.059 0.000 1.119 271 G CA 0.730 45.782 45.100 -0.080 0.000 0.766 271 G HN 0.481 nan 8.290 nan 0.000 0.552 272 A N -0.068 122.712 122.820 -0.068 0.000 2.167 272 A HA 0.382 4.702 4.320 0.000 0.000 0.214 272 A C 1.036 178.593 177.584 -0.045 0.000 1.151 272 A CA -0.044 51.963 52.037 -0.049 0.000 0.735 272 A CB -0.070 18.901 19.000 -0.048 0.000 0.802 272 A HN 0.337 nan 8.150 nan 0.000 0.467 273 I N 1.890 122.425 120.570 -0.059 0.000 2.371 273 I HA 0.123 4.293 4.170 0.000 0.000 0.290 273 I C -0.777 175.324 176.117 -0.026 0.000 1.028 273 I CA -0.840 60.430 61.300 -0.050 0.000 1.345 273 I CB 0.897 38.850 38.000 -0.079 0.000 1.407 273 I HN 0.133 nan 8.210 nan 0.000 0.501 274 D N 5.215 125.607 120.400 -0.013 0.000 2.414 274 D HA 0.232 4.872 4.640 0.000 0.000 0.242 274 D C 1.170 177.477 176.300 0.011 0.000 1.129 274 D CA 0.611 54.611 54.000 0.000 0.000 0.885 274 D CB 1.293 42.095 40.800 0.003 0.000 1.198 274 D HN 0.905 nan 8.370 nan 0.000 0.437 275 G N 0.541 109.356 108.800 0.023 0.000 2.299 275 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 275 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 275 G C 0.190 175.128 174.900 0.063 0.000 1.027 275 G CA 0.166 45.290 45.100 0.040 0.000 0.619 275 G HN 0.530 nan 8.290 nan 0.000 0.513 276 V N 1.554 121.499 119.914 0.052 0.000 2.394 276 V HA 0.632 4.752 4.120 0.000 0.000 0.282 276 V C 0.167 176.307 176.094 0.077 0.000 1.031 276 V CA -0.555 61.791 62.300 0.076 0.000 0.881 276 V CB 1.767 33.575 31.823 -0.025 0.000 0.982 276 V HN 0.470 nan 8.190 nan 0.000 0.451 277 V N 7.342 127.347 119.914 0.152 0.000 2.380 277 V HA 0.360 4.480 4.120 0.000 0.000 0.286 277 V C -2.165 174.087 176.094 0.262 0.000 1.015 277 V CA -1.696 60.699 62.300 0.157 0.000 0.834 277 V CB 1.660 33.574 31.823 0.151 0.000 1.009 277 V HN 0.716 nan 8.190 nan 0.000 0.428 278 P HA 0.015 nan 4.420 nan 0.000 0.268 278 P C -0.164 177.362 177.300 0.376 0.000 1.208 278 P CA -0.125 63.184 63.100 0.348 0.000 0.777 278 P CB 0.835 32.605 31.700 0.117 0.000 0.875 279 Q N 0.841 120.938 119.800 0.494 0.000 2.326 279 Q HA 0.104 4.444 4.340 0.000 0.000 0.314 279 Q C 0.586 176.690 176.000 0.172 0.000 1.091 279 Q CA 0.288 56.191 55.803 0.167 0.000 0.974 279 Q CB 0.115 28.909 28.738 0.093 0.000 1.220 279 Q HN 0.620 nan 8.270 nan 0.000 0.398 280 G N 1.822 110.612 108.800 -0.017 0.000 2.599 280 G HA2 0.482 4.442 3.960 0.000 0.000 0.264 280 G HA3 0.482 4.442 3.960 0.000 0.000 0.264 280 G C -0.144 174.817 174.900 0.101 0.000 1.200 280 G CA -0.115 45.020 45.100 0.059 0.000 0.896 280 G HN 0.761 nan 8.290 nan 0.000 0.536 281 G N -1.495 107.379 108.800 0.123 0.000 2.642 281 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 281 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 281 G C -1.422 173.536 174.900 0.096 0.000 1.345 281 G CA -0.237 44.946 45.100 0.138 0.000 1.043 281 G HN 0.636 nan 8.290 nan 0.000 0.528 282 D N -1.577 118.881 120.400 0.098 0.000 2.688 282 D HA 0.057 4.697 4.640 0.000 0.000 0.210 282 D C 0.357 176.690 176.300 0.054 0.000 1.333 282 D CA -0.582 53.474 54.000 0.095 0.000 0.920 282 D CB 1.747 42.643 40.800 0.159 0.000 1.554 282 D HN 0.160 nan 8.370 nan 0.000 0.579 283 V N 5.174 125.094 119.914 0.010 0.000 2.719 283 V HA -0.075 4.045 4.120 0.000 0.000 0.252 283 V C 2.125 178.143 176.094 -0.127 0.000 1.065 283 V CA 1.510 63.790 62.300 -0.034 0.000 1.086 283 V CB -0.232 31.576 31.823 -0.025 0.000 0.700 283 V HN 0.508 nan 8.190 nan 0.000 0.467 284 R N 1.142 121.500 120.500 -0.237 0.000 2.159 284 R HA -0.021 4.319 4.340 0.000 0.000 0.237 284 R C 1.262 177.213 176.300 -0.581 0.000 1.131 284 R CA 1.091 56.834 56.100 -0.596 0.000 0.982 284 R CB -0.512 29.195 30.300 -0.989 0.000 0.868 284 R HN 0.492 nan 8.270 nan 0.000 0.453 285 A N 2.904 125.637 122.820 -0.145 0.000 2.807 285 A HA 0.049 4.369 4.320 0.000 0.000 0.307 285 A C 0.461 178.040 177.584 -0.008 0.000 1.532 285 A CA -0.547 51.535 52.037 0.074 0.000 1.215 285 A CB -0.071 19.045 19.000 0.194 0.000 1.127 285 A HN 0.291 nan 8.150 nan 0.000 0.543 286 D N 1.273 121.638 120.400 -0.059 0.000 2.310 286 D HA -0.110 4.530 4.640 0.000 0.000 0.212 286 D C 0.729 177.028 176.300 -0.002 0.000 0.965 286 D CA 0.636 54.613 54.000 -0.038 0.000 0.879 286 D CB 0.175 40.936 40.800 -0.065 0.000 0.921 286 D HN 0.534 nan 8.370 nan 0.000 0.510 287 R N 0.585 121.087 120.500 0.003 0.000 2.539 287 R HA 0.189 4.529 4.340 0.000 0.000 0.295 287 R C -1.512 174.766 176.300 -0.036 0.000 1.138 287 R CA -0.620 55.482 56.100 0.003 0.000 0.936 287 R CB 0.762 31.071 30.300 0.015 0.000 1.182 287 R HN -0.209 nan 8.270 nan 0.000 0.459 288 N N 2.147 120.774 118.700 -0.122 0.000 2.422 288 N HA 0.115 4.855 4.740 0.000 0.000 0.266 288 N C -0.328 174.920 175.510 -0.436 0.000 1.007 288 N CA -0.117 52.749 53.050 -0.306 0.000 0.941 288 N CB 1.797 40.012 38.487 -0.453 0.000 1.115 288 N HN 0.617 nan 8.380 nan 0.000 0.492 289 S N 2.316 117.883 115.700 -0.222 0.000 2.453 289 S HA -0.054 4.416 4.470 0.000 0.000 0.231 289 S C -0.231 174.314 174.600 -0.092 0.000 1.005 289 S CA 0.297 58.445 58.200 -0.087 0.000 0.949 289 S CB -0.420 62.834 63.200 0.090 0.000 0.774 289 S HN 0.775 nan 8.310 nan 0.000 0.510 290 H N -1.456 117.578 119.070 -0.060 0.000 2.882 290 H HA -0.174 4.382 4.556 0.000 0.000 0.314 290 H C 0.452 175.707 175.328 -0.122 0.000 1.270 290 H CA 0.867 56.816 56.048 -0.165 0.000 1.165 290 H CB -2.115 27.556 29.762 -0.152 0.000 1.436 290 H HN 0.578 nan 8.280 nan 0.000 0.431 291 Y N 0.437 120.661 120.300 -0.125 0.000 2.242 291 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 291 Y C 0.899 176.704 175.900 -0.158 0.000 1.137 291 Y CA 1.411 59.399 58.100 -0.187 0.000 1.181 291 Y CB 0.530 38.867 38.460 -0.205 0.000 0.989 291 Y HN 0.283 nan 8.280 nan 0.000 0.527 292 M N -0.279 119.049 119.600 -0.453 0.000 2.572 292 M HA 0.531 5.011 4.480 0.000 0.000 0.299 292 M C -0.896 175.288 176.300 -0.193 0.000 1.205 292 M CA -0.929 54.114 55.300 -0.428 0.000 0.876 292 M CB 2.249 34.455 32.600 -0.656 0.000 1.728 292 M HN -0.003 nan 8.290 nan 0.000 0.458 293 A N 3.935 126.748 122.820 -0.011 0.000 2.621 293 A HA 0.654 4.974 4.320 0.000 0.000 0.329 293 A C -0.490 177.294 177.584 0.333 0.000 1.458 293 A CA -0.456 51.629 52.037 0.079 0.000 1.052 293 A CB -0.215 18.975 19.000 0.317 0.000 1.142 293 A HN 0.854 nan 8.150 nan 0.000 0.523 294 M N 2.646 122.432 119.600 0.310 0.000 2.363 294 M HA 0.683 5.163 4.480 0.000 0.000 0.343 294 M C -0.846 175.811 176.300 0.595 0.000 1.165 294 M CA -0.303 55.233 55.300 0.394 0.000 1.046 294 M CB 1.241 34.079 32.600 0.397 0.000 1.648 294 M HN 0.679 nan 8.290 nan 0.000 0.452 295 F N -0.695 119.449 119.950 0.324 0.000 2.619 295 F HA 0.755 5.282 4.527 0.000 0.000 0.308 295 F C -1.067 174.838 175.800 0.176 0.000 1.097 295 F CA -1.317 56.848 58.000 0.275 0.000 0.953 295 F CB 1.198 40.321 39.000 0.206 0.000 1.287 295 F HN 0.445 nan 8.300 nan 0.000 0.446 296 R N 1.618 122.305 120.500 0.312 0.000 2.573 296 R HA 0.749 5.089 4.340 0.000 0.000 0.272 296 R C -1.208 175.219 176.300 0.212 0.000 1.009 296 R CA -0.975 55.214 56.100 0.149 0.000 1.059 296 R CB 1.647 32.001 30.300 0.089 0.000 1.112 296 R HN 0.713 nan 8.270 nan 0.000 0.517 297 I N 2.157 122.802 120.570 0.124 0.000 2.925 297 I HA 0.213 4.383 4.170 0.000 0.000 0.296 297 I C -2.354 173.801 176.117 0.065 0.000 1.413 297 I CA -1.980 59.392 61.300 0.120 0.000 0.932 297 I CB 0.966 39.045 38.000 0.132 0.000 1.873 297 I HN 0.276 nan 8.210 nan 0.000 0.619 298 P HA 0.095 nan 4.420 nan 0.000 0.263 298 P C 1.219 178.537 177.300 0.031 0.000 1.168 298 P CA 1.083 64.206 63.100 0.038 0.000 0.759 298 P CB 0.541 32.267 31.700 0.044 0.000 0.782 299 G N 0.999 109.812 108.800 0.021 0.000 2.241 299 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 299 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 299 G C -0.118 174.792 174.900 0.016 0.000 0.998 299 G CA -0.399 44.712 45.100 0.019 0.000 0.621 299 G HN 0.514 nan 8.290 nan 0.000 0.519 300 L N 2.940 124.173 121.223 0.017 0.000 2.453 300 L HA 0.481 4.821 4.340 0.000 0.000 0.272 300 L C 1.756 178.631 176.870 0.007 0.000 1.182 300 L CA 0.812 55.660 54.840 0.013 0.000 0.858 300 L CB 0.630 42.698 42.059 0.015 0.000 1.120 300 L HN 0.513 nan 8.230 nan 0.000 0.474 301 T N -0.254 114.304 114.554 0.008 0.000 2.726 301 T HA 0.142 4.492 4.350 0.000 0.000 0.294 301 T C 1.118 175.820 174.700 0.003 0.000 1.013 301 T CA -0.517 61.587 62.100 0.007 0.000 0.996 301 T CB 0.423 69.297 68.868 0.009 0.000 1.016 301 T HN 0.638 nan 8.240 nan 0.000 0.529 302 E N 0.603 120.805 120.200 0.005 0.000 2.070 302 E HA -0.214 4.136 4.350 0.000 0.000 0.197 302 E C 2.130 178.731 176.600 0.002 0.000 1.004 302 E CA 1.711 58.113 56.400 0.003 0.000 0.805 302 E CB -0.154 29.552 29.700 0.010 0.000 0.744 302 E HN 0.721 nan 8.360 nan 0.000 0.451 303 E N 0.532 120.735 120.200 0.004 0.000 2.077 303 E HA -0.150 4.200 4.350 0.000 0.000 0.193 303 E C 2.050 178.650 176.600 -0.000 0.000 0.989 303 E CA 1.024 57.425 56.400 0.003 0.000 0.800 303 E CB -0.075 29.628 29.700 0.005 0.000 0.746 303 E HN 0.144 nan 8.360 nan 0.000 0.452 304 R N 0.166 120.668 120.500 0.002 0.000 2.066 304 R HA -0.003 4.337 4.340 0.000 0.000 0.232 304 R C 2.420 178.719 176.300 -0.002 0.000 1.131 304 R CA 1.063 57.164 56.100 0.002 0.000 0.955 304 R CB -0.228 30.077 30.300 0.008 0.000 0.851 304 R HN -0.002 nan 8.270 nan 0.000 0.432 305 R N 1.425 121.921 120.500 -0.006 0.000 2.091 305 R HA -0.137 4.203 4.340 0.000 0.000 0.238 305 R C 1.385 177.665 176.300 -0.032 0.000 1.136 305 R CA 1.777 57.865 56.100 -0.019 0.000 0.959 305 R CB -0.631 29.652 30.300 -0.027 0.000 0.856 305 R HN 0.242 nan 8.270 nan 0.000 0.437 306 N N 0.759 119.444 118.700 -0.024 0.000 2.149 306 N HA -0.135 4.605 4.740 0.000 0.000 0.188 306 N C 1.623 177.112 175.510 -0.035 0.000 1.019 306 N CA 1.624 54.656 53.050 -0.030 0.000 0.857 306 N CB -0.423 38.056 38.487 -0.014 0.000 0.997 306 N HN 0.336 nan 8.380 nan 0.000 0.426 307 A N 0.784 123.590 122.820 -0.022 0.000 1.929 307 A HA -0.023 4.297 4.320 0.000 0.000 0.216 307 A C 2.199 179.769 177.584 -0.024 0.000 1.176 307 A CA 0.767 52.792 52.037 -0.020 0.000 0.628 307 A CB -0.540 18.454 19.000 -0.010 0.000 0.816 307 A HN 0.242 nan 8.150 nan 0.000 0.444 308 L N 0.086 121.298 121.223 -0.018 0.000 2.027 308 L HA -0.080 4.260 4.340 0.000 0.000 0.206 308 L C 2.268 179.116 176.870 -0.036 0.000 1.074 308 L CA 1.986 56.821 54.840 -0.010 0.000 0.745 308 L CB -0.824 41.243 42.059 0.014 0.000 0.898 308 L HN 0.120 nan 8.230 nan 0.000 0.433 309 V N 0.693 120.565 119.914 -0.071 0.000 2.250 309 V HA -0.397 3.723 4.120 0.000 0.000 0.250 309 V C 2.400 178.413 176.094 -0.135 0.000 1.060 309 V CA 2.242 64.461 62.300 -0.135 0.000 1.030 309 V CB -1.044 30.676 31.823 -0.172 0.000 0.643 309 V HN 0.507 nan 8.190 nan 0.000 0.445 310 D N -0.547 119.794 120.400 -0.099 0.000 2.123 310 D HA -0.188 4.452 4.640 0.000 0.000 0.196 310 D C 2.373 178.631 176.300 -0.069 0.000 0.992 310 D CA 1.303 55.252 54.000 -0.086 0.000 0.833 310 D CB -0.336 40.430 40.800 -0.057 0.000 0.954 310 D HN 0.263 nan 8.370 nan 0.000 0.455 311 R N 0.139 120.611 120.500 -0.048 0.000 2.092 311 R HA 0.054 4.394 4.340 0.000 0.000 0.231 311 R C 2.436 178.715 176.300 -0.035 0.000 1.119 311 R CA 0.426 56.507 56.100 -0.031 0.000 0.970 311 R CB -0.514 29.777 30.300 -0.015 0.000 0.864 311 R HN 0.217 nan 8.270 nan 0.000 0.440 312 L N -0.577 120.619 121.223 -0.046 0.000 2.046 312 L HA -0.168 4.172 4.340 0.000 0.000 0.208 312 L C 2.093 178.916 176.870 -0.079 0.000 1.077 312 L CA 1.028 55.841 54.840 -0.045 0.000 0.747 312 L CB -0.460 41.572 42.059 -0.046 0.000 0.896 312 L HN 0.050 nan 8.230 nan 0.000 0.432 313 V N -0.124 119.710 119.914 -0.134 0.000 2.343 313 V HA -0.282 3.838 4.120 0.000 0.000 0.247 313 V C 2.283 178.330 176.094 -0.079 0.000 1.051 313 V CA 1.763 63.974 62.300 -0.148 0.000 1.036 313 V CB -0.466 31.239 31.823 -0.195 0.000 0.654 313 V HN 0.446 nan 8.190 nan 0.000 0.451 314 E N 0.123 120.287 120.200 -0.060 0.000 2.204 314 E HA -0.123 4.227 4.350 0.000 0.000 0.195 314 E C 1.984 178.574 176.600 -0.017 0.000 0.990 314 E CA 1.134 57.514 56.400 -0.034 0.000 0.821 314 E CB -0.247 29.436 29.700 -0.028 0.000 0.750 314 E HN 0.607 nan 8.360 nan 0.000 0.477 315 A N -0.322 122.491 122.820 -0.012 0.000 2.278 315 A HA 0.335 4.655 4.320 0.000 0.000 0.212 315 A C 1.480 179.081 177.584 0.028 0.000 1.213 315 A CA 0.678 52.720 52.037 0.007 0.000 0.840 315 A CB -0.116 18.890 19.000 0.011 0.000 0.866 315 A HN 0.300 nan 8.150 nan 0.000 0.489 316 G N -1.319 107.496 108.800 0.025 0.000 2.144 316 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 316 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 316 G C -0.075 174.904 174.900 0.130 0.000 0.988 316 G CA 0.077 45.218 45.100 0.068 0.000 0.659 316 G HN 0.411 nan 8.290 nan 0.000 0.522 317 L N 1.036 122.285 121.223 0.043 0.000 2.334 317 L HA 0.528 4.868 4.340 0.000 0.000 0.275 317 L C -1.753 175.009 176.870 -0.180 0.000 1.036 317 L CA -2.366 52.461 54.840 -0.023 0.000 0.807 317 L CB 1.724 43.751 42.059 -0.052 0.000 1.231 317 L HN -0.090 nan 8.230 nan 0.000 0.438 318 P HA 0.210 nan 4.420 nan 0.000 0.225 318 P C -0.902 176.095 177.300 -0.505 0.000 1.830 318 P CA -0.034 62.874 63.100 -0.320 0.000 1.051 318 P CB 0.531 32.149 31.700 -0.137 0.000 1.929 319 A N 2.564 124.938 122.820 -0.742 0.000 2.337 319 A HA 0.815 5.135 4.320 0.000 0.000 0.329 319 A C -1.005 175.819 177.584 -1.267 0.000 1.146 319 A CA -0.451 51.133 52.037 -0.755 0.000 0.800 319 A CB 1.004 19.773 19.000 -0.386 0.000 1.220 319 A HN 0.225 nan 8.150 nan 0.000 0.472 320 F N 0.302 119.782 119.950 -0.783 0.000 2.603 320 F HA 0.670 5.197 4.527 0.000 0.000 0.317 320 F C 0.709 176.156 175.800 -0.588 0.000 1.066 320 F CA -0.446 57.049 58.000 -0.842 0.000 0.941 320 F CB 1.997 39.879 39.000 -1.864 0.000 1.291 320 F HN 0.751 nan 8.300 nan 0.000 0.472 321 A N 1.088 123.838 122.820 -0.117 0.000 2.386 321 A HA 0.710 5.030 4.320 0.000 0.000 0.248 321 A C 0.007 177.678 177.584 0.144 0.000 1.082 321 A CA 0.150 52.179 52.037 -0.013 0.000 0.789 321 A CB -0.022 18.997 19.000 0.032 0.000 1.025 321 A HN 0.989 nan 8.150 nan 0.000 0.490 322 A N 0.903 123.819 122.820 0.161 0.000 2.246 322 A HA 0.697 5.017 4.320 0.000 0.000 0.291 322 A C -0.183 177.465 177.584 0.108 0.000 1.103 322 A CA -0.619 51.510 52.037 0.154 0.000 0.844 322 A CB -0.159 18.949 19.000 0.180 0.000 1.136 322 A HN 0.675 nan 8.150 nan 0.000 0.500 323 F N 0.030 120.116 119.950 0.226 0.000 2.626 323 F HA 0.182 4.710 4.527 0.001 0.000 0.354 323 F C 1.335 177.215 175.800 0.134 0.000 1.168 323 F CA 0.784 58.816 58.000 0.053 0.000 1.368 323 F CB 0.283 39.074 39.000 -0.349 0.000 1.092 323 F HN 0.610 nan 8.300 nan 0.000 0.612 324 R N 1.526 122.166 120.500 0.233 0.000 2.459 324 R HA 0.611 4.951 4.340 0.000 0.000 0.281 324 R C -0.521 175.773 176.300 -0.010 0.000 1.050 324 R CA -0.671 55.483 56.100 0.090 0.000 1.055 324 R CB 0.692 31.011 30.300 0.033 0.000 1.045 324 R HN 0.799 nan 8.270 nan 0.000 0.495 325 A N 5.246 127.992 122.820 -0.124 0.000 2.566 325 A HA 0.025 4.345 4.320 0.000 0.000 0.245 325 A C 1.550 178.805 177.584 -0.548 0.000 1.056 325 A CA 0.105 51.894 52.037 -0.412 0.000 0.757 325 A CB -0.483 18.014 19.000 -0.839 0.000 0.979 325 A HN 0.969 nan 8.150 nan 0.000 0.508 326 I N 1.066 121.333 120.570 -0.505 0.000 2.454 326 I HA -0.238 3.932 4.170 0.000 0.000 0.254 326 I C 1.598 177.275 176.117 -0.733 0.000 1.156 326 I CA 1.782 62.788 61.300 -0.491 0.000 1.433 326 I CB -0.476 37.284 38.000 -0.401 0.000 1.082 326 I HN 0.824 nan 8.210 nan 0.000 0.432 327 Y N 1.220 121.133 120.300 -0.645 0.000 2.583 327 Y HA 0.237 4.787 4.550 -0.000 0.000 0.293 327 Y C 1.907 177.858 175.900 0.085 0.000 1.157 327 Y CA -0.051 57.714 58.100 -0.560 0.000 1.315 327 Y CB -0.824 37.426 38.460 -0.349 0.000 1.021 327 Y HN 0.026 nan 8.280 nan 0.000 0.536 328 R N 1.076 121.469 120.500 -0.179 0.000 2.507 328 R HA 0.172 4.512 4.340 0.000 0.000 0.298 328 R C -0.040 176.306 176.300 0.076 0.000 0.999 328 R CA 0.365 56.489 56.100 0.041 0.000 1.082 328 R CB 0.203 30.469 30.300 -0.058 0.000 1.246 328 R HN 0.389 nan 8.270 nan 0.000 0.553 329 T N -3.129 111.484 114.554 0.098 0.000 2.859 329 T HA 0.203 4.553 4.350 0.000 0.000 0.281 329 T C 0.553 175.409 174.700 0.260 0.000 1.005 329 T CA -0.938 61.229 62.100 0.111 0.000 1.025 329 T CB 2.092 70.976 68.868 0.026 0.000 0.977 329 T HN -0.171 nan 8.240 nan 0.000 0.458 330 D N 1.846 122.370 120.400 0.206 0.000 2.149 330 D HA -0.093 4.547 4.640 0.000 0.000 0.198 330 D C 2.372 178.812 176.300 0.233 0.000 0.990 330 D CA 1.646 55.795 54.000 0.249 0.000 0.839 330 D CB -0.652 40.230 40.800 0.137 0.000 0.948 330 D HN 0.796 nan 8.370 nan 0.000 0.460 331 A N 0.835 123.735 122.820 0.133 0.000 1.903 331 A HA -0.255 4.065 4.320 0.000 0.000 0.219 331 A C 2.152 179.770 177.584 0.058 0.000 1.191 331 A CA 1.596 53.674 52.037 0.068 0.000 0.638 331 A CB -1.234 17.771 19.000 0.010 0.000 0.823 331 A HN 0.312 nan 8.150 nan 0.000 0.451 332 F N -1.103 118.788 119.950 -0.098 0.000 2.161 332 F HA -0.179 4.349 4.527 0.002 0.000 0.300 332 F C 1.793 177.396 175.800 -0.327 0.000 1.089 332 F CA 1.745 59.584 58.000 -0.269 0.000 1.282 332 F CB -0.335 38.427 39.000 -0.397 0.000 1.010 332 F HN 0.391 nan 8.300 nan 0.000 0.485 333 W N 0.743 122.097 121.300 0.090 0.000 2.905 333 W HA 0.063 4.721 4.660 -0.003 0.000 0.251 333 W C 2.321 178.801 176.519 -0.066 0.000 1.305 333 W CA 0.613 57.954 57.345 -0.006 0.000 1.465 333 W CB -0.421 29.107 29.460 0.113 0.000 1.122 333 W HN 0.113 nan 8.180 nan 0.000 0.659 334 E N 0.372 120.627 120.200 0.092 0.000 2.051 334 E HA -0.134 4.216 4.350 0.000 0.000 0.192 334 E C -0.013 176.577 176.600 -0.016 0.000 0.991 334 E CA 1.021 57.447 56.400 0.043 0.000 0.799 334 E CB -0.016 29.695 29.700 0.020 0.000 0.748 334 E HN 0.045 nan 8.360 nan 0.000 0.449 335 L N -2.267 118.898 121.223 -0.096 0.000 2.415 335 L HA 0.432 4.772 4.340 0.000 0.000 0.256 335 L C 0.517 177.263 176.870 -0.205 0.000 1.010 335 L CA -0.021 54.753 54.840 -0.109 0.000 0.826 335 L CB 1.896 43.900 42.059 -0.092 0.000 1.405 335 L HN 0.103 nan 8.230 nan 0.000 0.410 336 G N 0.722 109.420 108.800 -0.170 0.000 2.233 336 G HA2 -0.136 3.824 3.960 0.000 0.000 0.270 336 G HA3 -0.136 3.824 3.960 0.000 0.000 0.270 336 G C 0.463 175.173 174.900 -0.317 0.000 1.011 336 G CA 0.419 45.398 45.100 -0.203 0.000 0.762 336 G HN 1.028 nan 8.290 nan 0.000 0.511 337 A N 0.459 123.076 122.820 -0.337 0.000 2.483 337 A HA 0.609 4.929 4.320 0.000 0.000 0.238 337 A C -0.721 176.748 177.584 -0.193 0.000 1.070 337 A CA -0.214 51.550 52.037 -0.455 0.000 0.770 337 A CB 0.315 19.238 19.000 -0.128 0.000 1.008 337 A HN 0.350 nan 8.150 nan 0.000 0.497 338 P HA 0.116 nan 4.420 nan 0.000 0.277 338 P C 0.250 177.620 177.300 0.117 0.000 1.240 338 P CA -0.391 62.712 63.100 0.005 0.000 0.798 338 P CB 0.708 32.432 31.700 0.039 0.000 0.979 339 D N 0.525 120.981 120.400 0.093 0.000 2.218 339 D HA -0.118 4.522 4.640 0.000 0.000 0.204 339 D C 0.221 176.609 176.300 0.147 0.000 0.976 339 D CA 0.852 54.918 54.000 0.110 0.000 0.853 339 D CB 0.347 41.184 40.800 0.063 0.000 0.939 339 D HN 0.502 nan 8.370 nan 0.000 0.481 340 E N 0.386 120.678 120.200 0.152 0.000 2.492 340 E HA -0.021 4.329 4.350 0.000 0.000 0.266 340 E C 0.646 177.384 176.600 0.230 0.000 1.187 340 E CA -0.004 56.489 56.400 0.154 0.000 1.036 340 E CB 0.496 30.280 29.700 0.140 0.000 0.994 340 E HN 0.129 nan 8.360 nan 0.000 0.468 341 S N -0.550 115.231 115.700 0.135 0.000 2.713 341 S HA 0.174 4.644 4.470 0.000 0.000 0.277 341 S C 1.032 175.706 174.600 0.124 0.000 1.168 341 S CA -0.864 57.371 58.200 0.058 0.000 0.994 341 S CB 1.212 64.404 63.200 -0.012 0.000 1.054 341 S HN 0.269 nan 8.310 nan 0.000 0.555 342 V N 1.134 121.045 119.914 -0.006 0.000 2.358 342 V HA -0.111 4.009 4.120 0.000 0.000 0.246 342 V C 2.076 178.182 176.094 0.019 0.000 1.047 342 V CA 2.091 64.456 62.300 0.109 0.000 1.035 342 V CB -0.940 30.894 31.823 0.019 0.000 0.658 342 V HN 0.821 nan 8.190 nan 0.000 0.452 343 D N 0.314 120.707 120.400 -0.012 0.000 2.178 343 D HA -0.059 4.581 4.640 0.000 0.000 0.202 343 D C 2.197 178.465 176.300 -0.053 0.000 0.974 343 D CA 1.431 55.415 54.000 -0.027 0.000 0.841 343 D CB -0.162 40.629 40.800 -0.016 0.000 0.953 343 D HN 0.438 nan 8.370 nan 0.000 0.478 344 A N 0.685 123.484 122.820 -0.034 0.000 1.898 344 A HA -0.113 4.207 4.320 0.000 0.000 0.216 344 A C 2.318 179.851 177.584 -0.086 0.000 1.181 344 A CA 0.810 52.826 52.037 -0.034 0.000 0.620 344 A CB -0.586 18.416 19.000 0.004 0.000 0.819 344 A HN 0.172 nan 8.150 nan 0.000 0.442 345 I N -0.177 120.313 120.570 -0.134 0.000 2.202 345 I HA -0.229 3.941 4.170 0.000 0.000 0.242 345 I C 2.966 178.774 176.117 -0.515 0.000 1.091 345 I CA 1.025 62.137 61.300 -0.313 0.000 1.368 345 I CB -0.426 37.334 38.000 -0.400 0.000 1.058 345 I HN 0.314 nan 8.210 nan 0.000 0.410 346 A N 0.991 123.463 122.820 -0.579 0.000 1.917 346 A HA -0.241 4.079 4.320 0.000 0.000 0.219 346 A C 2.414 179.913 177.584 -0.141 0.000 1.182 346 A CA 1.712 53.531 52.037 -0.364 0.000 0.633 346 A CB -0.675 18.270 19.000 -0.093 0.000 0.819 346 A HN 0.332 nan 8.150 nan 0.000 0.448 347 R N -0.386 120.053 120.500 -0.103 0.000 2.091 347 R HA -0.156 4.184 4.340 0.000 0.000 0.238 347 R C 1.943 178.219 176.300 -0.041 0.000 1.136 347 R CA 1.668 57.739 56.100 -0.048 0.000 0.959 347 R CB -0.305 29.974 30.300 -0.034 0.000 0.856 347 R HN 0.748 nan 8.270 nan 0.000 0.437 348 R N -0.556 119.908 120.500 -0.060 0.000 2.356 348 R HA 0.169 4.509 4.340 0.000 0.000 0.234 348 R C -0.060 176.223 176.300 -0.027 0.000 0.929 348 R CA 0.065 56.143 56.100 -0.037 0.000 1.084 348 R CB 0.139 30.419 30.300 -0.034 0.000 1.105 348 R HN 0.034 nan 8.270 nan 0.000 0.515 349 C N 1.869 121.151 119.300 -0.031 0.000 3.359 349 C HA 0.304 4.764 4.460 0.000 0.000 0.194 349 C C -1.447 173.586 174.990 0.073 0.000 1.659 349 C CA -1.123 57.917 59.018 0.037 0.000 1.338 349 C CB 1.319 29.116 27.740 0.096 0.000 2.109 349 C HN 0.306 nan 8.230 nan 0.000 0.518 350 P HA -0.118 nan 4.420 nan 0.000 0.219 350 P C 1.109 178.437 177.300 0.045 0.000 1.150 350 P CA 1.578 64.705 63.100 0.045 0.000 0.814 350 P CB 0.317 32.035 31.700 0.029 0.000 0.787 351 N N -0.362 118.364 118.700 0.044 0.000 2.135 351 N HA -0.074 4.666 4.740 0.000 0.000 0.186 351 N C 1.895 177.400 175.510 -0.008 0.000 1.027 351 N CA 1.507 54.570 53.050 0.022 0.000 0.849 351 N CB -1.268 37.243 38.487 0.039 0.000 1.002 351 N HN 0.125 nan 8.380 nan 0.000 0.425 352 T N 1.300 115.883 114.554 0.048 0.000 2.665 352 T HA -0.174 4.176 4.350 0.000 0.000 0.268 352 T C 1.428 176.151 174.700 0.039 0.000 1.035 352 T CA 1.566 63.697 62.100 0.052 0.000 1.151 352 T CB -0.541 68.442 68.868 0.192 0.000 0.862 352 T HN 0.246 nan 8.240 nan 0.000 0.438 353 D N 0.547 121.024 120.400 0.127 0.000 2.158 353 D HA -0.088 4.552 4.640 0.000 0.000 0.197 353 D C 2.048 178.373 176.300 0.041 0.000 0.995 353 D CA 1.226 55.306 54.000 0.132 0.000 0.846 353 D CB -0.133 40.772 40.800 0.175 0.000 0.941 353 D HN 0.432 nan 8.370 nan 0.000 0.456 354 A N -0.557 122.263 122.820 -0.000 0.000 1.911 354 A HA 0.065 4.385 4.320 0.000 0.000 0.212 354 A C 2.189 179.716 177.584 -0.096 0.000 1.189 354 A CA 0.331 52.349 52.037 -0.031 0.000 0.639 354 A CB -0.431 18.555 19.000 -0.024 0.000 0.839 354 A HN 0.223 nan 8.150 nan 0.000 0.449 355 I N -0.332 120.123 120.570 -0.192 0.000 2.226 355 I HA -0.227 3.943 4.170 0.000 0.000 0.245 355 I C 2.786 178.732 176.117 -0.284 0.000 1.100 355 I CA 1.384 62.451 61.300 -0.388 0.000 1.374 355 I CB -0.135 37.410 38.000 -0.758 0.000 1.057 355 I HN 0.390 nan 8.210 nan 0.000 0.413 356 S N 0.195 115.810 115.700 -0.142 0.000 2.380 356 S HA -0.243 4.227 4.470 0.000 0.000 0.229 356 S C 2.080 176.677 174.600 -0.005 0.000 1.043 356 S CA 2.418 60.624 58.200 0.009 0.000 1.038 356 S CB -0.168 63.037 63.200 0.008 0.000 0.872 356 S HN 0.485 nan 8.310 nan 0.000 0.456 357 S N 0.747 116.429 115.700 -0.030 0.000 2.486 357 S HA 0.063 4.533 4.470 0.000 0.000 0.220 357 S C 0.929 175.508 174.600 -0.034 0.000 1.011 357 S CA 0.632 58.822 58.200 -0.018 0.000 0.921 357 S CB 0.008 63.205 63.200 -0.005 0.000 0.785 357 S HN 0.911 nan 8.310 nan 0.000 0.517 358 D N -0.469 119.892 120.400 -0.065 0.000 2.469 358 D HA 0.170 4.810 4.640 0.000 0.000 0.215 358 D C -0.046 176.197 176.300 -0.095 0.000 1.154 358 D CA -0.436 53.528 54.000 -0.060 0.000 0.832 358 D CB -0.560 40.218 40.800 -0.036 0.000 1.008 358 D HN 0.212 nan 8.370 nan 0.000 0.506 359 C N 1.147 120.360 119.300 -0.145 0.000 2.329 359 C HA 0.755 5.215 4.460 0.000 0.000 0.329 359 C C -0.254 174.627 174.990 -0.181 0.000 1.275 359 C CA -0.264 58.635 59.018 -0.199 0.000 1.726 359 C CB 0.166 27.700 27.740 -0.343 0.000 2.291 359 C HN 0.151 nan 8.230 nan 0.000 0.514 360 V N 7.344 127.041 119.914 -0.361 0.000 2.715 360 V HA 0.729 4.849 4.120 0.000 0.000 0.310 360 V C -0.407 175.458 176.094 -0.382 0.000 1.054 360 V CA -0.367 61.642 62.300 -0.485 0.000 0.928 360 V CB 1.687 32.994 31.823 -0.861 0.000 1.007 360 V HN 0.967 nan 8.190 nan 0.000 0.437 361 W N 3.666 124.785 121.300 -0.302 0.000 3.033 361 W HA 0.843 5.503 4.660 0.000 0.000 0.336 361 W C -2.287 174.223 176.519 -0.014 0.000 1.173 361 W CA -1.221 56.033 57.345 -0.152 0.000 1.185 361 W CB 1.214 30.570 29.460 -0.173 0.000 1.425 361 W HN 0.382 nan 8.180 nan 0.000 0.536 362 L N 2.587 123.970 121.223 0.265 0.000 2.333 362 L HA 0.309 4.649 4.340 0.000 0.000 0.269 362 L C 0.686 177.729 176.870 0.288 0.000 1.010 362 L CA -1.278 53.639 54.840 0.127 0.000 0.818 362 L CB 1.548 43.658 42.059 0.085 0.000 1.306 362 L HN 0.475 nan 8.230 nan 0.000 0.430 363 H N 1.230 120.351 119.070 0.085 0.000 2.928 363 H HA -0.056 4.500 4.556 0.000 0.000 0.338 363 H C 0.857 176.096 175.328 -0.149 0.000 1.047 363 H CA 0.328 56.390 56.048 0.022 0.000 1.435 363 H CB 0.913 30.639 29.762 -0.060 0.000 1.428 363 H HN 0.709 nan 8.280 nan 0.000 0.590 364 H N 4.190 123.290 119.070 0.051 0.000 2.557 364 H HA -0.127 4.429 4.556 -0.000 0.000 0.287 364 H C 1.749 177.074 175.328 -0.005 0.000 1.043 364 H CA 1.559 57.580 56.048 -0.045 0.000 1.226 364 H CB -0.204 29.414 29.762 -0.240 0.000 1.361 364 H HN 0.651 nan 8.280 nan 0.000 0.592 365 R N 0.423 120.919 120.500 -0.008 0.000 2.189 365 R HA 0.005 4.345 4.340 0.000 0.000 0.218 365 R C 1.532 177.855 176.300 0.037 0.000 1.074 365 R CA 1.067 57.134 56.100 -0.055 0.000 0.991 365 R CB -0.617 29.526 30.300 -0.261 0.000 0.883 365 R HN 0.289 nan 8.270 nan 0.000 0.457 366 V N 2.043 121.922 119.914 -0.059 0.000 2.515 366 V HA -0.142 3.978 4.120 0.000 0.000 0.250 366 V C 2.166 178.332 176.094 0.121 0.000 1.058 366 V CA 1.408 63.650 62.300 -0.097 0.000 1.064 366 V CB -0.277 31.349 31.823 -0.328 0.000 0.675 366 V HN 0.328 nan 8.190 nan 0.000 0.461 367 L N -0.682 120.605 121.223 0.107 0.000 2.610 367 L HA 0.019 4.359 4.340 0.000 0.000 0.232 367 L C 1.727 178.663 176.870 0.110 0.000 1.149 367 L CA 0.704 55.612 54.840 0.112 0.000 0.872 367 L CB -0.225 41.886 42.059 0.086 0.000 0.992 367 L HN 0.351 nan 8.230 nan 0.000 0.447 368 L N -1.032 120.273 121.223 0.137 0.000 2.590 368 L HA 0.261 4.601 4.340 0.000 0.000 0.227 368 L C 1.440 178.396 176.870 0.143 0.000 1.099 368 L CA -0.309 54.616 54.840 0.141 0.000 0.872 368 L CB 0.058 42.221 42.059 0.172 0.000 1.088 368 L HN 0.143 nan 8.230 nan 0.000 0.479 369 A N 0.216 123.145 122.820 0.182 0.000 2.267 369 A HA 0.540 4.860 4.320 0.000 0.000 0.271 369 A C 0.685 178.330 177.584 0.102 0.000 1.131 369 A CA 0.253 52.389 52.037 0.164 0.000 0.818 369 A CB -0.138 19.014 19.000 0.253 0.000 1.118 369 A HN 0.181 nan 8.150 nan 0.000 0.501 370 G N -1.455 107.382 108.800 0.062 0.000 2.606 370 G HA2 0.351 4.311 3.960 0.000 0.000 0.252 370 G HA3 0.351 4.311 3.960 0.000 0.000 0.252 370 G C 0.457 175.379 174.900 0.036 0.000 1.206 370 G CA 0.034 45.160 45.100 0.042 0.000 0.861 370 G HN 0.793 nan 8.290 nan 0.000 0.561 371 E N 0.760 120.977 120.200 0.029 0.000 2.085 371 E HA -0.141 4.209 4.350 0.000 0.000 0.194 371 E C -0.138 176.487 176.600 0.042 0.000 0.994 371 E CA 1.451 57.853 56.400 0.004 0.000 0.801 371 E CB -0.501 29.221 29.700 0.036 0.000 0.743 371 E HN 0.307 nan 8.360 nan 0.000 0.453 372 P HA -0.185 nan 4.420 nan 0.000 0.216 372 P C 0.871 178.218 177.300 0.078 0.000 1.157 372 P CA 1.498 64.672 63.100 0.124 0.000 0.880 372 P CB 0.014 31.748 31.700 0.056 0.000 0.791 373 E N -0.902 119.308 120.200 0.017 0.000 2.150 373 E HA -0.074 4.276 4.350 0.000 0.000 0.193 373 E C 1.998 178.647 176.600 0.081 0.000 0.985 373 E CA 0.724 57.115 56.400 -0.015 0.000 0.814 373 E CB -0.922 28.692 29.700 -0.143 0.000 0.752 373 E HN 0.209 nan 8.360 nan 0.000 0.466 374 L N 0.269 121.519 121.223 0.044 0.000 2.141 374 L HA -0.162 4.178 4.340 0.000 0.000 0.209 374 L C 2.272 179.095 176.870 -0.079 0.000 1.094 374 L CA 0.895 55.735 54.840 0.000 0.000 0.763 374 L CB -0.372 41.635 42.059 -0.087 0.000 0.908 374 L HN 0.281 nan 8.230 nan 0.000 0.437 375 H N -0.234 118.853 119.070 0.028 0.000 2.326 375 H HA -0.038 4.518 4.556 0.000 0.000 0.301 375 H C 2.297 177.630 175.328 0.008 0.000 1.081 375 H CA 1.477 57.527 56.048 0.004 0.000 1.334 375 H CB -0.069 29.689 29.762 -0.006 0.000 1.385 375 H HN 0.332 nan 8.280 nan 0.000 0.504 376 A N 0.341 123.243 122.820 0.137 0.000 1.933 376 A HA -0.153 4.167 4.320 0.000 0.000 0.218 376 A C 2.622 180.257 177.584 0.084 0.000 1.175 376 A CA 1.984 54.070 52.037 0.082 0.000 0.628 376 A CB -0.809 18.216 19.000 0.041 0.000 0.814 376 A HN 0.382 nan 8.150 nan 0.000 0.444 377 T N 0.229 114.853 114.554 0.117 0.000 2.674 377 T HA -0.026 4.324 4.350 0.000 0.000 0.265 377 T C 2.244 176.974 174.700 0.050 0.000 1.039 377 T CA 1.690 63.871 62.100 0.136 0.000 1.150 377 T CB -0.469 68.518 68.868 0.199 0.000 0.864 377 T HN 0.593 nan 8.240 nan 0.000 0.427 378 A N 0.993 123.820 122.820 0.012 0.000 2.019 378 A HA -0.110 4.210 4.320 0.000 0.000 0.219 378 A C 2.150 179.725 177.584 -0.015 0.000 1.164 378 A CA 1.698 53.712 52.037 -0.039 0.000 0.644 378 A CB -0.527 18.439 19.000 -0.058 0.000 0.805 378 A HN 0.571 nan 8.150 nan 0.000 0.449 379 E N -0.289 119.923 120.200 0.020 0.000 2.028 379 E HA -0.148 4.202 4.350 0.000 0.000 0.191 379 E C 1.802 178.407 176.600 0.008 0.000 0.988 379 E CA 1.269 57.677 56.400 0.014 0.000 0.799 379 E CB -0.244 29.471 29.700 0.024 0.000 0.755 379 E HN 0.685 nan 8.360 nan 0.000 0.447 380 I N 0.900 121.482 120.570 0.020 0.000 2.194 380 I HA -0.331 3.839 4.170 0.000 0.000 0.246 380 I C 2.259 178.383 176.117 0.013 0.000 1.093 380 I CA 1.168 62.481 61.300 0.022 0.000 1.355 380 I CB -0.251 37.773 38.000 0.041 0.000 1.046 380 I HN 0.188 nan 8.210 nan 0.000 0.413 381 I N 0.423 120.991 120.570 -0.003 0.000 2.226 381 I HA -0.278 3.892 4.170 0.000 0.000 0.245 381 I C 2.757 178.857 176.117 -0.027 0.000 1.100 381 I CA 1.285 62.572 61.300 -0.022 0.000 1.374 381 I CB -0.481 37.453 38.000 -0.110 0.000 1.057 381 I HN 0.205 nan 8.210 nan 0.000 0.413 382 A N 0.355 123.153 122.820 -0.036 0.000 1.898 382 A HA -0.257 4.063 4.320 0.000 0.000 0.216 382 A C 1.900 179.478 177.584 -0.010 0.000 1.181 382 A CA 2.177 54.196 52.037 -0.029 0.000 0.620 382 A CB -0.727 18.255 19.000 -0.030 0.000 0.819 382 A HN 0.351 nan 8.150 nan 0.000 0.442 383 D N -0.288 120.110 120.400 -0.003 0.000 2.092 383 D HA -0.041 4.599 4.640 0.000 0.000 0.193 383 D C 2.268 178.571 176.300 0.007 0.000 0.994 383 D CA 1.790 55.791 54.000 0.002 0.000 0.828 383 D CB -0.161 40.641 40.800 0.003 0.000 0.963 383 D HN 0.402 nan 8.370 nan 0.000 0.450 384 A N -0.036 122.791 122.820 0.011 0.000 1.940 384 A HA -0.143 4.177 4.320 0.000 0.000 0.219 384 A C 2.297 179.896 177.584 0.025 0.000 1.176 384 A CA 1.091 53.139 52.037 0.018 0.000 0.631 384 A CB -0.715 18.300 19.000 0.025 0.000 0.814 384 A HN 0.190 nan 8.150 nan 0.000 0.446 385 V N -0.200 119.732 119.914 0.030 0.000 2.913 385 V HA -0.117 4.003 4.120 0.000 0.000 0.260 385 V C 2.602 178.711 176.094 0.024 0.000 1.098 385 V CA 1.508 63.831 62.300 0.038 0.000 1.121 385 V CB -0.945 30.904 31.823 0.042 0.000 0.714 385 V HN 0.632 nan 8.190 nan 0.000 0.487 386 G N 0.279 109.088 108.800 0.014 0.000 2.403 386 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 386 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 386 G C 1.642 176.548 174.900 0.011 0.000 1.154 386 G CA 0.197 45.303 45.100 0.010 0.000 0.784 386 G HN 0.479 nan 8.290 nan 0.000 0.538 387 R N 0.521 121.028 120.500 0.011 0.000 2.310 387 R HA 0.424 4.764 4.340 0.000 0.000 0.202 387 R C 1.383 177.690 176.300 0.012 0.000 0.933 387 R CA 0.122 56.228 56.100 0.010 0.000 1.054 387 R CB 0.147 30.451 30.300 0.007 0.000 0.985 387 R HN 0.337 nan 8.270 nan 0.000 0.489 388 A N 0.000 122.830 122.820 0.017 0.000 2.254 388 A HA 0.000 4.320 4.320 0.000 0.000 0.244 388 A CA 0.000 52.048 52.037 0.018 0.000 0.836 388 A CB 0.000 19.018 19.000 0.030 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486