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 1tr1_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQKGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKES YYWYRNVVSN NWLETRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.450 174.700 -0.417 0.000 1.109 2 T CA 0.000 61.922 62.100 -0.297 0.000 1.349 2 T CB 0.000 68.624 68.868 -0.406 0.000 0.612 3 I N 3.027 123.289 120.570 -0.513 0.000 2.315 3 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 3 I C -0.907 174.809 176.117 -0.667 0.000 1.006 3 I CA -0.581 60.503 61.300 -0.359 0.000 1.265 3 I CB 0.656 38.491 38.000 -0.275 0.000 1.387 3 I HN 0.531 nan 8.210 nan 0.000 0.475 4 F N 5.065 124.925 119.950 -0.149 0.000 2.325 4 F HA 0.347 4.874 4.527 -0.000 0.000 0.369 4 F C 0.312 176.067 175.800 -0.074 0.000 1.095 4 F CA -0.812 56.876 58.000 -0.519 0.000 1.082 4 F CB 0.952 39.578 39.000 -0.624 0.000 1.289 4 F HN 0.376 nan 8.300 nan 0.000 0.462 5 Q N 3.115 122.960 119.800 0.076 0.000 2.288 5 Q HA 0.396 4.736 4.340 -0.000 0.000 0.258 5 Q C -1.272 174.941 176.000 0.355 0.000 0.957 5 Q CA 0.025 56.012 55.803 0.306 0.000 0.919 5 Q CB 0.471 29.287 28.738 0.129 0.000 1.185 5 Q HN 0.446 nan 8.270 nan 0.000 0.408 6 F N 4.791 124.951 119.950 0.351 0.000 2.380 6 F HA 0.486 5.013 4.527 0.000 0.000 0.321 6 F C -1.622 174.297 175.800 0.199 0.000 1.103 6 F CA -2.205 55.917 58.000 0.203 0.000 1.067 6 F CB 0.570 39.606 39.000 0.061 0.000 1.265 6 F HN 0.571 nan 8.300 nan 0.000 0.517 7 P HA 0.015 nan 4.420 nan 0.000 0.269 7 P C 0.088 177.581 177.300 0.322 0.000 1.209 7 P CA -0.096 63.169 63.100 0.275 0.000 0.776 7 P CB 0.699 32.540 31.700 0.234 0.000 0.876 8 Q N 2.203 122.147 119.800 0.241 0.000 2.133 8 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 8 Q C 0.449 176.581 176.000 0.221 0.000 0.991 8 Q CA 2.095 58.029 55.803 0.219 0.000 0.867 8 Q CB -0.601 28.231 28.738 0.157 0.000 0.911 8 Q HN 0.381 nan 8.270 nan 0.000 0.417 9 D N -0.534 119.986 120.400 0.200 0.000 2.525 9 D HA 0.064 4.704 4.640 -0.000 0.000 0.229 9 D C -0.761 175.631 176.300 0.152 0.000 1.202 9 D CA -0.244 53.854 54.000 0.162 0.000 0.828 9 D CB -0.369 40.501 40.800 0.118 0.000 1.008 9 D HN 0.167 nan 8.370 nan 0.000 0.493 10 F N 1.593 121.572 119.950 0.048 0.000 2.572 10 F HA 0.113 4.640 4.527 0.000 0.000 0.370 10 F C 0.499 176.188 175.800 -0.185 0.000 1.103 10 F CA -0.019 57.924 58.000 -0.095 0.000 1.286 10 F CB 0.629 39.549 39.000 -0.134 0.000 1.105 10 F HN -0.191 nan 8.300 nan 0.000 0.583 11 M N 7.096 126.155 119.600 -0.902 0.000 2.055 11 M HA 0.207 4.687 4.480 -0.000 0.000 0.347 11 M C -1.615 174.348 176.300 -0.561 0.000 1.123 11 M CA -0.315 54.701 55.300 -0.473 0.000 1.035 11 M CB 0.423 32.904 32.600 -0.199 0.000 1.484 11 M HN 0.602 nan 8.290 nan 0.000 0.428 12 W N 3.496 124.768 121.300 -0.047 0.000 2.365 12 W HA 0.658 5.318 4.660 -0.000 0.000 0.316 12 W C 0.497 177.063 176.519 0.079 0.000 1.164 12 W CA -0.139 57.241 57.345 0.060 0.000 1.204 12 W CB 1.319 30.750 29.460 -0.048 0.000 1.213 12 W HN 0.710 nan 8.180 nan 0.000 0.539 13 G N 0.630 109.694 108.800 0.440 0.000 2.749 13 G HA2 0.716 4.676 3.960 -0.000 0.000 0.300 13 G HA3 0.716 4.676 3.960 -0.000 0.000 0.300 13 G C -1.072 174.057 174.900 0.383 0.000 1.352 13 G CA -0.803 44.488 45.100 0.320 0.000 0.789 13 G HN 0.419 nan 8.290 nan 0.000 0.509 14 T N -3.133 111.598 114.554 0.296 0.000 2.865 14 T HA 0.862 5.212 4.350 -0.000 0.000 0.294 14 T C -0.512 174.287 174.700 0.164 0.000 1.119 14 T CA -0.196 62.037 62.100 0.223 0.000 1.007 14 T CB 1.852 70.860 68.868 0.235 0.000 1.225 14 T HN 1.958 nan 8.240 nan 0.000 0.515 15 A N 0.964 123.814 122.820 0.049 0.000 2.475 15 A HA 0.941 5.260 4.320 -0.000 0.000 0.301 15 A C 0.021 177.462 177.584 -0.238 0.000 1.059 15 A CA -0.655 51.380 52.037 -0.003 0.000 0.710 15 A CB 1.543 20.683 19.000 0.234 0.000 1.288 15 A HN 1.513 nan 8.150 nan 0.000 0.408 16 T N -1.539 112.940 114.554 -0.124 0.000 2.838 16 T HA 0.911 5.261 4.350 -0.000 0.000 0.292 16 T C -0.227 174.542 174.700 0.115 0.000 1.113 16 T CA -0.163 61.854 62.100 -0.139 0.000 1.008 16 T CB 1.627 70.509 68.868 0.022 0.000 1.259 16 T HN 2.098 nan 8.240 nan 0.000 0.520 17 A N -0.295 122.556 122.820 0.052 0.000 2.423 17 A HA 0.911 5.231 4.320 -0.000 0.000 0.304 17 A C 1.282 178.841 177.584 -0.041 0.000 1.104 17 A CA -0.439 51.477 52.037 -0.201 0.000 0.757 17 A CB 0.979 19.452 19.000 -0.878 0.000 1.313 17 A HN 1.429 nan 8.150 nan 0.000 0.423 18 A N 0.077 122.928 122.820 0.052 0.000 1.845 18 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 18 A C 1.850 179.510 177.584 0.126 0.000 1.195 18 A CA 2.174 54.329 52.037 0.197 0.000 0.616 18 A CB -1.040 18.144 19.000 0.307 0.000 0.832 18 A HN 1.308 nan 8.150 nan 0.000 0.443 19 Y N 0.736 121.041 120.300 0.008 0.000 2.421 19 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 19 Y C 2.398 178.192 175.900 -0.177 0.000 1.136 19 Y CA 1.762 59.839 58.100 -0.038 0.000 1.255 19 Y CB -0.199 38.293 38.460 0.054 0.000 0.991 19 Y HN 0.466 nan 8.280 nan 0.000 0.552 20 Q N -0.549 119.051 119.800 -0.334 0.000 2.187 20 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 20 Q C 1.900 177.808 176.000 -0.154 0.000 0.957 20 Q CA 1.805 57.390 55.803 -0.363 0.000 0.857 20 Q CB 0.106 28.592 28.738 -0.421 0.000 0.929 20 Q HN 0.735 nan 8.270 nan 0.000 0.453 21 I N -3.289 117.236 120.570 -0.077 0.000 3.883 21 I HA 0.210 4.380 4.170 -0.000 0.000 0.305 21 I C 0.177 176.321 176.117 0.044 0.000 1.247 21 I CA -0.218 61.099 61.300 0.028 0.000 1.350 21 I CB 0.353 38.397 38.000 0.073 0.000 1.194 21 I HN -0.206 nan 8.210 nan 0.000 0.441 22 E N 2.535 122.751 120.200 0.027 0.000 2.316 22 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 22 E C 0.437 177.030 176.600 -0.012 0.000 1.029 22 E CA -0.020 56.409 56.400 0.048 0.000 0.871 22 E CB 1.177 30.916 29.700 0.065 0.000 1.022 22 E HN 0.468 nan 8.360 nan 0.000 0.418 23 G N 2.129 110.946 108.800 0.028 0.000 3.782 23 G HA2 0.382 4.342 3.960 -0.000 0.000 0.288 23 G HA3 0.382 4.342 3.960 -0.000 0.000 0.288 23 G C 0.135 175.072 174.900 0.061 0.000 1.300 23 G CA -0.022 45.110 45.100 0.053 0.000 1.261 23 G HN 0.441 nan 8.290 nan 0.000 0.591 24 A N 0.227 123.020 122.820 -0.044 0.000 3.208 24 A HA 0.389 4.709 4.320 -0.000 0.000 0.252 24 A C 0.265 177.751 177.584 -0.164 0.000 1.225 24 A CA -0.455 51.511 52.037 -0.119 0.000 0.980 24 A CB -0.727 18.025 19.000 -0.413 0.000 1.414 24 A HN 0.588 nan 8.150 nan 0.000 0.721 25 Y N -0.758 119.475 120.300 -0.112 0.000 2.509 25 Y HA 0.114 4.664 4.550 0.000 0.000 0.293 25 Y C 1.354 177.232 175.900 -0.036 0.000 1.133 25 Y CA 1.839 59.916 58.100 -0.040 0.000 1.283 25 Y CB 0.005 38.516 38.460 0.084 0.000 1.001 25 Y HN 0.445 nan 8.280 nan 0.000 0.555 26 Q N 0.519 119.913 119.800 -0.678 0.000 2.247 26 Q HA 0.116 4.455 4.340 -0.000 0.000 0.211 26 Q C -0.216 175.605 176.000 -0.298 0.000 0.861 26 Q CA -0.141 55.320 55.803 -0.570 0.000 0.949 26 Q CB 0.579 28.888 28.738 -0.715 0.000 1.115 26 Q HN 0.540 nan 8.270 nan 0.000 0.507 27 E N 0.972 121.000 120.200 -0.287 0.000 2.301 27 E HA -0.007 4.343 4.350 -0.000 0.000 0.275 27 E C -0.632 175.855 176.600 -0.188 0.000 1.030 27 E CA -0.201 56.070 56.400 -0.216 0.000 0.852 27 E CB 0.545 30.084 29.700 -0.268 0.000 1.060 27 E HN 0.064 nan 8.360 nan 0.000 0.401 28 D N 2.972 123.334 120.400 -0.064 0.000 2.772 28 D HA -0.198 4.441 4.640 -0.000 0.000 0.233 28 D C 0.541 176.832 176.300 -0.015 0.000 1.143 28 D CA 1.445 55.444 54.000 -0.001 0.000 0.700 28 D CB -1.553 39.291 40.800 0.074 0.000 1.076 28 D HN 0.883 nan 8.370 nan 0.000 0.430 29 G N 0.208 108.985 108.800 -0.040 0.000 2.153 29 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.252 29 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.252 29 G C 0.357 175.241 174.900 -0.026 0.000 0.994 29 G CA 0.478 45.563 45.100 -0.026 0.000 0.698 29 G HN 0.675 nan 8.290 nan 0.000 0.521 30 R N 0.688 121.153 120.500 -0.059 0.000 2.502 30 R HA 0.379 4.719 4.340 -0.000 0.000 0.292 30 R C 1.222 177.509 176.300 -0.022 0.000 0.998 30 R CA 0.602 56.680 56.100 -0.036 0.000 1.056 30 R CB -0.096 30.153 30.300 -0.085 0.000 0.939 30 R HN 0.383 nan 8.270 nan 0.000 0.411 31 G N 3.754 112.561 108.800 0.012 0.000 2.599 31 G HA2 0.272 4.232 3.960 -0.000 0.000 0.264 31 G HA3 0.272 4.232 3.960 -0.000 0.000 0.264 31 G C -0.265 174.654 174.900 0.031 0.000 1.200 31 G CA -0.844 44.262 45.100 0.009 0.000 0.896 31 G HN 0.545 nan 8.290 nan 0.000 0.536 32 L N 1.107 122.350 121.223 0.034 0.000 2.367 32 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 32 L C 1.228 178.102 176.870 0.008 0.000 1.129 32 L CA -0.425 54.453 54.840 0.063 0.000 0.839 32 L CB 1.057 43.161 42.059 0.076 0.000 1.133 32 L HN 0.648 nan 8.230 nan 0.000 0.453 33 S N 2.933 118.640 115.700 0.011 0.000 2.669 33 S HA 0.309 4.779 4.470 -0.000 0.000 0.270 33 S C 1.225 175.798 174.600 -0.046 0.000 1.225 33 S CA -0.788 57.399 58.200 -0.023 0.000 0.991 33 S CB 1.043 64.252 63.200 0.014 0.000 0.987 33 S HN 0.612 nan 8.310 nan 0.000 0.552 34 I N -2.873 117.669 120.570 -0.046 0.000 2.530 34 I HA -0.003 4.167 4.170 -0.000 0.000 0.257 34 I C 1.581 177.604 176.117 -0.156 0.000 1.179 34 I CA 1.012 62.251 61.300 -0.103 0.000 1.440 34 I CB -0.402 37.518 38.000 -0.134 0.000 1.087 34 I HN 0.639 nan 8.210 nan 0.000 0.440 35 W N 1.930 123.119 121.300 -0.185 0.000 2.737 35 W HA 0.028 4.688 4.660 -0.000 0.000 0.262 35 W C 1.836 178.117 176.519 -0.397 0.000 1.282 35 W CA 0.706 57.909 57.345 -0.236 0.000 1.386 35 W CB 0.027 29.273 29.460 -0.357 0.000 1.099 35 W HN 0.154 nan 8.180 nan 0.000 0.621 36 D N -0.891 119.355 120.400 -0.257 0.000 2.084 36 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 36 D C 2.120 178.176 176.300 -0.407 0.000 0.985 36 D CA 2.158 55.950 54.000 -0.348 0.000 0.826 36 D CB -0.576 40.160 40.800 -0.106 0.000 0.978 36 D HN -0.117 nan 8.370 nan 0.000 0.456 37 T N 0.319 114.794 114.554 -0.131 0.000 2.635 37 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 37 T C 1.627 176.343 174.700 0.028 0.000 1.040 37 T CA 0.901 62.988 62.100 -0.022 0.000 1.156 37 T CB -0.535 68.331 68.868 -0.004 0.000 0.863 37 T HN 0.075 nan 8.240 nan 0.000 0.430 38 F N 2.083 121.923 119.950 -0.182 0.000 2.075 38 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 38 F C 2.555 178.342 175.800 -0.022 0.000 1.113 38 F CA 1.009 58.894 58.000 -0.192 0.000 1.218 38 F CB -0.884 37.811 39.000 -0.509 0.000 0.984 38 F HN 0.149 nan 8.300 nan 0.000 0.472 39 A N -1.288 121.652 122.820 0.200 0.000 2.070 39 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 39 A C 1.602 179.275 177.584 0.148 0.000 1.159 39 A CA 1.757 53.932 52.037 0.230 0.000 0.656 39 A CB -1.033 18.187 19.000 0.366 0.000 0.800 39 A HN 0.581 nan 8.150 nan 0.000 0.453 40 H N -0.330 118.776 119.070 0.059 0.000 2.539 40 H HA 0.139 4.695 4.556 -0.000 0.000 0.267 40 H C -0.116 175.201 175.328 -0.019 0.000 0.982 40 H CA 0.482 56.540 56.048 0.017 0.000 1.146 40 H CB -0.275 29.504 29.762 0.028 0.000 1.382 40 H HN 0.270 nan 8.280 nan 0.000 0.577 41 T N 3.497 118.073 114.554 0.036 0.000 2.771 41 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 41 T C -2.400 172.253 174.700 -0.078 0.000 0.954 41 T CA -1.500 60.575 62.100 -0.041 0.000 1.045 41 T CB 1.676 70.476 68.868 -0.112 0.000 0.917 41 T HN 0.001 nan 8.240 nan 0.000 0.484 42 P HA 0.248 nan 4.420 nan 0.000 0.264 42 P C 1.097 178.351 177.300 -0.077 0.000 1.193 42 P CA 0.758 63.827 63.100 -0.052 0.000 0.763 42 P CB 0.316 31.995 31.700 -0.035 0.000 0.810 43 G N 2.676 111.431 108.800 -0.075 0.000 2.217 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 43 G C 1.222 176.059 174.900 -0.106 0.000 0.990 43 G CA -0.008 45.051 45.100 -0.069 0.000 0.627 43 G HN 0.444 nan 8.290 nan 0.000 0.522 44 K N -0.220 120.044 120.400 -0.227 0.000 2.137 44 K HA 0.385 4.705 4.320 -0.000 0.000 0.202 44 K C 1.056 177.556 176.600 -0.167 0.000 1.052 44 K CA 1.026 57.041 56.287 -0.455 0.000 0.961 44 K CB 0.169 31.939 32.500 -1.215 0.000 0.741 44 K HN 0.458 nan 8.250 nan 0.000 0.452 45 V N 1.631 121.534 119.914 -0.018 0.000 2.735 45 V HA 0.236 4.356 4.120 -0.000 0.000 0.310 45 V C -0.584 175.598 176.094 0.146 0.000 1.061 45 V CA -1.294 61.121 62.300 0.192 0.000 0.913 45 V CB 1.798 33.838 31.823 0.361 0.000 1.005 45 V HN 0.101 nan 8.190 nan 0.000 0.428 46 F N 5.069 125.087 119.950 0.113 0.000 2.590 46 F HA 0.134 4.661 4.527 0.000 0.000 0.389 46 F C 1.410 177.265 175.800 0.092 0.000 1.049 46 F CA 1.337 59.388 58.000 0.085 0.000 1.199 46 F CB -0.351 38.690 39.000 0.069 0.000 1.058 46 F HN 0.866 nan 8.300 nan 0.000 0.556 47 N N 3.539 121.679 118.700 -0.934 0.000 2.909 47 N HA -0.219 4.521 4.740 -0.000 0.000 0.242 47 N C 0.941 176.321 175.510 -0.218 0.000 0.975 47 N CA 0.737 53.378 53.050 -0.681 0.000 0.921 47 N CB -1.394 36.668 38.487 -0.708 0.000 1.112 47 N HN 1.507 nan 8.380 nan 0.000 0.581 48 G N 0.168 108.904 108.800 -0.106 0.000 2.153 48 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 48 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 48 G C -0.238 174.720 174.900 0.097 0.000 0.994 48 G CA 0.619 45.723 45.100 0.007 0.000 0.698 48 G HN 0.644 nan 8.290 nan 0.000 0.521 49 D N 0.727 121.223 120.400 0.159 0.000 2.419 49 D HA 0.432 5.072 4.640 -0.000 0.000 0.236 49 D C 0.918 177.419 176.300 0.335 0.000 1.165 49 D CA 1.069 55.247 54.000 0.297 0.000 0.882 49 D CB 0.632 41.659 40.800 0.379 0.000 1.201 49 D HN 0.774 nan 8.370 nan 0.000 0.443 50 N N -2.255 116.531 118.700 0.143 0.000 2.972 50 N HA 0.466 5.206 4.740 -0.000 0.000 0.262 50 N C 0.122 175.180 175.510 -0.753 0.000 1.478 50 N CA -1.053 51.837 53.050 -0.267 0.000 0.841 50 N CB 0.651 39.153 38.487 0.025 0.000 1.512 50 N HN 0.178 nan 8.380 nan 0.000 0.548 51 G N -0.932 107.224 108.800 -1.074 0.000 3.518 51 G HA2 0.023 3.983 3.960 -0.000 0.000 0.273 51 G HA3 0.023 3.983 3.960 -0.000 0.000 0.273 51 G C 0.126 174.670 174.900 -0.592 0.000 1.199 51 G CA -0.333 44.055 45.100 -1.188 0.000 0.899 51 G HN 0.492 nan 8.290 nan 0.000 0.533 52 N N 0.445 118.904 118.700 -0.403 0.000 2.060 52 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 52 N C 2.023 177.499 175.510 -0.057 0.000 1.028 52 N CA 1.459 54.286 53.050 -0.371 0.000 0.861 52 N CB -0.032 38.213 38.487 -0.403 0.000 1.029 52 N HN 0.264 nan 8.380 nan 0.000 0.428 53 V N -0.822 119.043 119.914 -0.082 0.000 3.307 53 V HA 0.356 4.476 4.120 -0.000 0.000 0.244 53 V C 1.288 177.366 176.094 -0.027 0.000 1.196 53 V CA 0.618 62.909 62.300 -0.014 0.000 1.132 53 V CB -0.339 31.478 31.823 -0.010 0.000 0.875 53 V HN 0.413 nan 8.190 nan 0.000 0.468 54 A N 0.396 123.174 122.820 -0.069 0.000 5.324 54 A HA -0.417 3.903 4.320 -0.000 0.000 0.337 54 A C 1.560 179.229 177.584 0.142 0.000 1.730 54 A CA 2.331 54.395 52.037 0.045 0.000 0.711 54 A CB -1.934 17.046 19.000 -0.033 0.000 1.434 54 A HN 0.608 nan 8.150 nan 0.000 0.400 55 C N -0.367 119.039 119.300 0.177 0.000 2.791 55 C HA 0.463 4.923 4.460 -0.000 0.000 0.270 55 C C 0.963 176.019 174.990 0.110 0.000 1.257 55 C CA 0.895 60.017 59.018 0.173 0.000 1.699 55 C CB -1.091 26.737 27.740 0.147 0.000 1.904 55 C HN 0.982 nan 8.230 nan 0.000 0.603 56 D N 0.670 121.137 120.400 0.112 0.000 2.751 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 56 D C 1.092 177.486 176.300 0.157 0.000 1.149 56 D CA 0.873 54.967 54.000 0.156 0.000 0.682 56 D CB -1.110 39.798 40.800 0.180 0.000 1.068 56 D HN 0.409 nan 8.370 nan 0.000 0.429 57 S N -1.132 114.651 115.700 0.138 0.000 2.522 57 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 57 S C 1.303 176.048 174.600 0.240 0.000 0.986 57 S CA 0.230 58.540 58.200 0.183 0.000 0.929 57 S CB -0.158 63.153 63.200 0.186 0.000 0.769 57 S HN 0.567 nan 8.310 nan 0.000 0.529 58 Y N 1.838 122.081 120.300 -0.096 0.000 2.274 58 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 58 Y C 1.797 177.585 175.900 -0.187 0.000 1.145 58 Y CA 1.682 59.522 58.100 -0.434 0.000 1.203 58 Y CB -0.182 37.822 38.460 -0.760 0.000 0.984 58 Y HN 0.469 nan 8.280 nan 0.000 0.533 59 H N -2.376 116.805 119.070 0.185 0.000 2.681 59 H HA 0.316 4.872 4.556 -0.000 0.000 0.268 59 H C 1.174 176.488 175.328 -0.023 0.000 0.967 59 H CA 0.206 56.312 56.048 0.097 0.000 1.233 59 H CB 0.375 30.185 29.762 0.079 0.000 1.445 59 H HN 0.033 nan 8.280 nan 0.000 0.494 60 R N 1.024 121.588 120.500 0.108 0.000 2.586 60 R HA 0.070 4.410 4.340 -0.000 0.000 0.336 60 R C 0.425 176.669 176.300 -0.093 0.000 1.060 60 R CA -0.121 55.957 56.100 -0.038 0.000 1.079 60 R CB 0.017 30.324 30.300 0.011 0.000 1.317 60 R HN 0.474 nan 8.270 nan 0.000 0.568 61 Y N 0.062 120.367 120.300 0.008 0.000 2.352 61 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 61 Y C 1.357 177.213 175.900 -0.075 0.000 1.136 61 Y CA 0.705 58.786 58.100 -0.032 0.000 1.227 61 Y CB -0.269 38.173 38.460 -0.030 0.000 0.991 61 Y HN -0.004 nan 8.280 nan 0.000 0.545 62 E N 1.046 120.880 120.200 -0.608 0.000 2.072 62 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 62 E C 2.021 178.511 176.600 -0.184 0.000 0.982 62 E CA 1.211 57.397 56.400 -0.357 0.000 0.803 62 E CB -0.192 29.247 29.700 -0.434 0.000 0.755 62 E HN 0.796 nan 8.360 nan 0.000 0.453 63 E N 1.522 121.615 120.200 -0.178 0.000 2.106 63 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 63 E C 1.286 177.830 176.600 -0.094 0.000 0.984 63 E CA 1.399 57.729 56.400 -0.116 0.000 0.806 63 E CB 0.049 29.686 29.700 -0.105 0.000 0.750 63 E HN 0.078 nan 8.360 nan 0.000 0.458 64 D N 0.889 121.234 120.400 -0.092 0.000 2.117 64 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 64 D C 2.097 178.324 176.300 -0.121 0.000 0.987 64 D CA 1.091 55.036 54.000 -0.092 0.000 0.829 64 D CB -0.203 40.551 40.800 -0.077 0.000 0.961 64 D HN 0.349 nan 8.370 nan 0.000 0.460 65 I N 0.561 121.056 120.570 -0.124 0.000 2.394 65 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 65 I C 2.563 178.635 176.117 -0.076 0.000 1.136 65 I CA 0.649 61.871 61.300 -0.129 0.000 1.425 65 I CB -0.089 37.859 38.000 -0.087 0.000 1.079 65 I HN -0.078 nan 8.210 nan 0.000 0.425 66 R N 1.338 121.801 120.500 -0.063 0.000 2.075 66 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 66 R C 2.296 178.590 176.300 -0.011 0.000 1.126 66 R CA 1.294 57.372 56.100 -0.037 0.000 0.963 66 R CB -0.136 30.137 30.300 -0.045 0.000 0.858 66 R HN 0.308 nan 8.270 nan 0.000 0.435 67 L N 0.981 122.194 121.223 -0.016 0.000 2.017 67 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 67 L C 2.708 179.652 176.870 0.124 0.000 1.073 67 L CA 1.626 56.488 54.840 0.037 0.000 0.745 67 L CB -0.385 41.655 42.059 -0.031 0.000 0.894 67 L HN 0.387 nan 8.230 nan 0.000 0.432 68 M N -1.402 118.219 119.600 0.034 0.000 2.562 68 M HA -0.062 4.418 4.480 -0.000 0.000 0.257 68 M C 1.932 178.232 176.300 -0.001 0.000 1.099 68 M CA 1.317 56.631 55.300 0.023 0.000 1.099 68 M CB -0.188 32.374 32.600 -0.064 0.000 1.427 68 M HN -0.081 nan 8.290 nan 0.000 0.489 69 K N 1.567 121.966 120.400 -0.001 0.000 2.076 69 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 69 K C 1.518 178.120 176.600 0.002 0.000 1.051 69 K CA 1.790 58.075 56.287 -0.003 0.000 0.949 69 K CB -0.139 32.359 32.500 -0.005 0.000 0.726 69 K HN 0.571 nan 8.250 nan 0.000 0.443 70 E N 0.267 120.491 120.200 0.039 0.000 2.153 70 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 70 E C 1.711 178.302 176.600 -0.014 0.000 0.988 70 E CA 0.805 57.240 56.400 0.059 0.000 0.811 70 E CB -0.182 29.608 29.700 0.151 0.000 0.746 70 E HN 0.102 nan 8.360 nan 0.000 0.466 71 L N 0.291 121.466 121.223 -0.081 0.000 2.127 71 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 71 L C 1.528 178.228 176.870 -0.282 0.000 1.089 71 L CA 2.187 56.823 54.840 -0.341 0.000 0.757 71 L CB -0.706 41.177 42.059 -0.293 0.000 0.899 71 L HN 0.336 nan 8.230 nan 0.000 0.434 72 G N -1.239 107.464 108.800 -0.161 0.000 2.132 72 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 72 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 72 G C 0.265 175.085 174.900 -0.132 0.000 1.000 72 G CA 0.261 45.271 45.100 -0.150 0.000 0.693 72 G HN 0.286 nan 8.290 nan 0.000 0.515 73 I N -0.226 120.293 120.570 -0.086 0.000 2.720 73 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 73 I C 1.626 177.785 176.117 0.071 0.000 1.090 73 I CA -0.556 60.746 61.300 0.002 0.000 1.384 73 I CB 0.929 38.958 38.000 0.048 0.000 1.420 73 I HN 0.138 nan 8.210 nan 0.000 0.575 74 R N 1.566 122.145 120.500 0.132 0.000 2.250 74 R HA 0.183 4.523 4.340 -0.000 0.000 0.194 74 R C -0.246 176.137 176.300 0.138 0.000 0.927 74 R CA 0.506 56.682 56.100 0.126 0.000 1.052 74 R CB 0.356 30.735 30.300 0.133 0.000 1.055 74 R HN 0.805 nan 8.270 nan 0.000 0.537 75 T N -2.126 112.526 114.554 0.164 0.000 2.907 75 T HA 0.405 4.755 4.350 -0.000 0.000 0.290 75 T C -1.429 173.445 174.700 0.291 0.000 1.066 75 T CA -0.618 61.604 62.100 0.202 0.000 1.012 75 T CB 2.003 70.973 68.868 0.169 0.000 1.184 75 T HN 0.008 nan 8.240 nan 0.000 0.522 76 Y N 0.761 121.163 120.300 0.170 0.000 2.332 76 Y HA 0.580 5.130 4.550 -0.000 0.000 0.325 76 Y C -0.544 175.527 175.900 0.284 0.000 1.054 76 Y CA -1.472 56.740 58.100 0.187 0.000 1.119 76 Y CB 1.519 40.076 38.460 0.162 0.000 1.168 76 Y HN 0.851 nan 8.280 nan 0.000 0.439 77 R N 6.715 127.094 120.500 -0.202 0.000 2.254 77 R HA 0.589 4.929 4.340 -0.000 0.000 0.318 77 R C -1.592 174.408 176.300 -0.499 0.000 1.031 77 R CA -0.226 55.719 56.100 -0.258 0.000 0.905 77 R CB 0.328 30.516 30.300 -0.187 0.000 1.050 77 R HN 0.544 nan 8.270 nan 0.000 0.456 78 F N 0.908 120.576 119.950 -0.470 0.000 2.629 78 F HA 0.611 5.138 4.527 -0.000 0.000 0.316 78 F C -0.878 174.859 175.800 -0.105 0.000 1.081 78 F CA -1.235 56.562 58.000 -0.339 0.000 0.954 78 F CB 1.251 40.069 39.000 -0.304 0.000 1.337 78 F HN 0.448 nan 8.300 nan 0.000 0.474 79 S N 0.748 116.436 115.700 -0.021 0.000 2.638 79 S HA 0.827 5.297 4.470 -0.000 0.000 0.298 79 S C -1.135 173.509 174.600 0.073 0.000 1.111 79 S CA -0.649 57.522 58.200 -0.048 0.000 1.027 79 S CB 1.656 64.893 63.200 0.062 0.000 1.064 79 S HN 0.751 nan 8.310 nan 0.000 0.525 80 V N 2.464 122.353 119.914 -0.042 0.000 2.407 80 V HA 0.419 4.539 4.120 -0.000 0.000 0.278 80 V C 0.682 176.910 176.094 0.223 0.000 1.037 80 V CA -0.666 61.533 62.300 -0.169 0.000 0.900 80 V CB 1.265 32.927 31.823 -0.270 0.000 0.983 80 V HN 1.007 nan 8.190 nan 0.000 0.459 81 S N 5.702 121.641 115.700 0.398 0.000 2.465 81 S HA -0.020 4.450 4.470 -0.000 0.000 0.307 81 S C 0.878 175.713 174.600 0.391 0.000 1.187 81 S CA -0.348 58.100 58.200 0.413 0.000 1.141 81 S CB -0.330 63.128 63.200 0.429 0.000 1.108 81 S HN 0.796 nan 8.310 nan 0.000 0.525 82 W N 7.466 128.760 121.300 -0.010 0.000 2.290 82 W HA -0.104 4.556 4.660 -0.000 0.000 0.328 82 W C -1.334 175.119 176.519 -0.110 0.000 1.272 82 W CA 1.514 58.599 57.345 -0.434 0.000 1.262 82 W CB -1.793 27.325 29.460 -0.570 0.000 1.151 82 W HN 0.595 nan 8.180 nan 0.000 0.473 83 P HA -0.078 nan 4.420 nan 0.000 0.242 83 P C 1.319 178.706 177.300 0.145 0.000 1.197 83 P CA 1.232 64.392 63.100 0.100 0.000 0.765 83 P CB -0.322 31.388 31.700 0.016 0.000 0.936 84 R N -0.683 119.948 120.500 0.218 0.000 2.140 84 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 84 R C 1.941 178.359 176.300 0.196 0.000 1.059 84 R CA 0.690 56.912 56.100 0.203 0.000 1.000 84 R CB -0.066 30.414 30.300 0.300 0.000 0.910 84 R HN 0.172 nan 8.270 nan 0.000 0.455 85 I N -0.728 119.987 120.570 0.242 0.000 2.556 85 I HA 0.001 4.171 4.170 -0.000 0.000 0.251 85 I C 0.351 176.320 176.117 -0.247 0.000 1.105 85 I CA 1.035 62.389 61.300 0.091 0.000 1.436 85 I CB -0.245 37.940 38.000 0.310 0.000 1.139 85 I HN -0.100 nan 8.210 nan 0.000 0.438 86 F N 1.886 122.018 119.950 0.303 0.000 2.451 86 F HA 0.389 4.916 4.527 -0.000 0.000 0.367 86 F C -1.734 174.125 175.800 0.099 0.000 1.100 86 F CA -2.002 56.131 58.000 0.221 0.000 1.171 86 F CB 0.599 39.789 39.000 0.316 0.000 1.405 86 F HN -0.145 nan 8.300 nan 0.000 0.482 87 P HA -0.188 nan 4.420 nan 0.000 0.222 87 P C 0.988 178.308 177.300 0.034 0.000 1.142 87 P CA 1.398 64.542 63.100 0.074 0.000 0.788 87 P CB 0.198 31.929 31.700 0.052 0.000 0.767 88 N N -2.274 116.465 118.700 0.066 0.000 2.250 88 N HA 0.113 4.853 4.740 -0.000 0.000 0.190 88 N C 1.320 176.779 175.510 -0.085 0.000 1.116 88 N CA 0.915 53.961 53.050 -0.006 0.000 0.881 88 N CB 0.069 38.569 38.487 0.022 0.000 1.006 88 N HN 0.061 nan 8.380 nan 0.000 0.491 89 G N -0.317 108.466 108.800 -0.030 0.000 2.308 89 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.221 89 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.221 89 G C 0.749 175.657 174.900 0.014 0.000 1.032 89 G CA 0.430 45.427 45.100 -0.171 0.000 0.623 89 G HN 0.382 nan 8.290 nan 0.000 0.506 90 D N 0.433 120.831 120.400 -0.004 0.000 2.525 90 D HA 0.240 4.880 4.640 -0.000 0.000 0.248 90 D C 2.124 178.420 176.300 -0.006 0.000 1.000 90 D CA 1.316 55.281 54.000 -0.058 0.000 0.923 90 D CB -0.172 40.604 40.800 -0.040 0.000 1.101 90 D HN 0.480 nan 8.370 nan 0.000 0.493 91 G N 1.259 110.161 108.800 0.170 0.000 3.107 91 G HA2 0.034 3.994 3.960 -0.000 0.000 0.155 91 G HA3 0.034 3.994 3.960 -0.000 0.000 0.155 91 G C 0.312 175.426 174.900 0.357 0.000 1.875 91 G CA -0.117 45.102 45.100 0.199 0.000 1.004 91 G HN 0.094 nan 8.290 nan 0.000 0.480 92 E N 0.416 120.790 120.200 0.289 0.000 2.277 92 E HA 0.365 4.715 4.350 -0.000 0.000 0.274 92 E C -0.302 176.398 176.600 0.166 0.000 1.022 92 E CA -0.701 55.847 56.400 0.247 0.000 0.853 92 E CB 1.778 31.556 29.700 0.129 0.000 1.086 92 E HN 0.090 nan 8.360 nan 0.000 0.397 93 V N 2.356 122.286 119.914 0.027 0.000 2.843 93 V HA -0.010 4.110 4.120 -0.000 0.000 0.305 93 V C 0.735 176.739 176.094 -0.150 0.000 1.065 93 V CA -0.413 61.675 62.300 -0.353 0.000 1.116 93 V CB 0.297 31.977 31.823 -0.238 0.000 0.968 93 V HN 0.692 nan 8.190 nan 0.000 0.487 94 N N 2.636 121.237 118.700 -0.166 0.000 2.457 94 N HA 0.142 4.882 4.740 -0.000 0.000 0.250 94 N C 0.606 176.129 175.510 0.021 0.000 0.982 94 N CA -0.364 52.669 53.050 -0.030 0.000 0.941 94 N CB 1.703 40.192 38.487 0.003 0.000 1.120 94 N HN 0.715 nan 8.380 nan 0.000 0.505 95 Q N 3.577 123.403 119.800 0.044 0.000 2.291 95 Q HA 0.004 4.344 4.340 -0.000 0.000 0.205 95 Q C 0.957 177.030 176.000 0.121 0.000 0.970 95 Q CA 1.507 57.359 55.803 0.081 0.000 0.876 95 Q CB 0.273 29.048 28.738 0.062 0.000 0.935 95 Q HN 0.533 nan 8.270 nan 0.000 0.455 96 K N -1.369 119.096 120.400 0.109 0.000 2.155 96 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 96 K C 1.980 178.695 176.600 0.192 0.000 1.052 96 K CA 1.034 57.403 56.287 0.137 0.000 0.948 96 K CB -0.474 32.096 32.500 0.117 0.000 0.728 96 K HN 0.295 nan 8.250 nan 0.000 0.448 97 G N 2.532 111.442 108.800 0.183 0.000 2.459 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 97 G C 1.672 176.779 174.900 0.345 0.000 1.183 97 G CA 0.566 45.820 45.100 0.258 0.000 0.776 97 G HN 0.103 nan 8.290 nan 0.000 0.552 98 L N 0.503 121.917 121.223 0.319 0.000 2.042 98 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 98 L C 2.552 179.657 176.870 0.392 0.000 1.076 98 L CA 1.296 56.371 54.840 0.392 0.000 0.749 98 L CB -0.386 41.865 42.059 0.321 0.000 0.893 98 L HN 0.126 nan 8.230 nan 0.000 0.432 99 D N -1.023 119.564 120.400 0.311 0.000 2.144 99 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 99 D C 1.869 178.250 176.300 0.135 0.000 0.984 99 D CA 1.153 55.311 54.000 0.265 0.000 0.834 99 D CB -0.241 40.658 40.800 0.164 0.000 0.955 99 D HN 0.318 nan 8.370 nan 0.000 0.465 100 Y N 0.808 121.068 120.300 -0.067 0.000 2.097 100 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 100 Y C 1.949 177.590 175.900 -0.431 0.000 1.152 100 Y CA 1.567 59.451 58.100 -0.359 0.000 1.136 100 Y CB -0.741 37.440 38.460 -0.465 0.000 0.975 100 Y HN -0.042 nan 8.280 nan 0.000 0.498 101 Y N -0.635 119.482 120.300 -0.304 0.000 2.352 101 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 101 Y C 2.520 178.306 175.900 -0.189 0.000 1.136 101 Y CA 1.677 59.528 58.100 -0.414 0.000 1.227 101 Y CB -0.965 37.343 38.460 -0.253 0.000 0.991 101 Y HN 0.338 nan 8.280 nan 0.000 0.545 102 H N -0.843 118.383 119.070 0.260 0.000 2.387 102 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 102 H C 2.253 177.560 175.328 -0.034 0.000 1.090 102 H CA 1.394 57.559 56.048 0.195 0.000 1.332 102 H CB 0.090 29.907 29.762 0.091 0.000 1.386 102 H HN 0.155 nan 8.280 nan 0.000 0.516 103 R N -0.019 120.431 120.500 -0.083 0.000 2.081 103 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 103 R C 2.293 178.401 176.300 -0.320 0.000 1.131 103 R CA 1.367 57.352 56.100 -0.192 0.000 0.960 103 R CB -0.331 29.801 30.300 -0.280 0.000 0.856 103 R HN 0.157 nan 8.270 nan 0.000 0.436 104 V N 0.518 120.041 119.914 -0.652 0.000 2.237 104 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 104 V C 2.393 178.314 176.094 -0.288 0.000 1.046 104 V CA 1.692 63.644 62.300 -0.581 0.000 1.007 104 V CB -0.430 30.886 31.823 -0.845 0.000 0.638 104 V HN 0.114 nan 8.190 nan 0.000 0.445 105 V N 0.337 120.119 119.914 -0.220 0.000 2.332 105 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 105 V C 2.292 178.397 176.094 0.017 0.000 1.055 105 V CA 2.227 64.487 62.300 -0.067 0.000 1.038 105 V CB -0.738 31.143 31.823 0.097 0.000 0.651 105 V HN 0.573 nan 8.190 nan 0.000 0.450 106 D N -0.330 120.096 120.400 0.042 0.000 2.117 106 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 106 D C 2.024 178.341 176.300 0.029 0.000 0.982 106 D CA 0.878 54.910 54.000 0.053 0.000 0.828 106 D CB -0.277 40.557 40.800 0.058 0.000 0.967 106 D HN 0.214 nan 8.370 nan 0.000 0.464 107 L N 0.874 122.106 121.223 0.015 0.000 2.012 107 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 107 L C 2.425 179.298 176.870 0.005 0.000 1.073 107 L CA 1.295 56.147 54.840 0.020 0.000 0.748 107 L CB -1.028 41.062 42.059 0.052 0.000 0.891 107 L HN 0.073 nan 8.230 nan 0.000 0.431 108 L N -0.798 120.417 121.223 -0.013 0.000 1.989 108 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 108 L C 2.328 179.216 176.870 0.030 0.000 1.071 108 L CA 1.458 56.299 54.840 0.002 0.000 0.749 108 L CB -0.727 41.340 42.059 0.013 0.000 0.890 108 L HN 0.351 nan 8.230 nan 0.000 0.431 109 N N -0.112 118.609 118.700 0.036 0.000 2.166 109 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 109 N C 1.447 176.978 175.510 0.036 0.000 1.019 109 N CA 1.305 54.382 53.050 0.044 0.000 0.856 109 N CB -0.386 38.131 38.487 0.051 0.000 0.993 109 N HN 0.296 nan 8.380 nan 0.000 0.426 110 D N 0.513 120.930 120.400 0.029 0.000 2.182 110 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 110 D C 0.934 177.246 176.300 0.021 0.000 0.986 110 D CA 0.844 54.858 54.000 0.023 0.000 0.847 110 D CB -0.242 40.569 40.800 0.019 0.000 0.942 110 D HN 0.285 nan 8.370 nan 0.000 0.467 111 N N -0.523 118.188 118.700 0.020 0.000 2.270 111 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 111 N C 0.917 176.442 175.510 0.026 0.000 1.117 111 N CA 0.567 53.627 53.050 0.017 0.000 0.845 111 N CB 1.328 39.818 38.487 0.005 0.000 0.980 111 N HN 0.160 nan 8.380 nan 0.000 0.486 112 G N 1.436 110.258 108.800 0.036 0.000 2.143 112 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 112 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 112 G C -0.027 174.911 174.900 0.062 0.000 0.991 112 G CA -0.145 44.983 45.100 0.047 0.000 0.689 112 G HN 0.311 nan 8.290 nan 0.000 0.522 113 I N 1.215 121.825 120.570 0.067 0.000 2.312 113 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 113 I C 0.355 176.546 176.117 0.123 0.000 1.008 113 I CA -0.666 60.691 61.300 0.096 0.000 1.226 113 I CB 1.155 39.206 38.000 0.086 0.000 1.371 113 I HN 0.113 nan 8.210 nan 0.000 0.468 114 E N 8.166 128.453 120.200 0.146 0.000 2.265 114 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 114 E C -2.300 174.430 176.600 0.216 0.000 1.067 114 E CA -1.736 54.765 56.400 0.169 0.000 0.900 114 E CB -0.006 29.816 29.700 0.203 0.000 1.017 114 E HN 0.278 nan 8.360 nan 0.000 0.431 115 P HA -0.079 nan 4.420 nan 0.000 0.264 115 P C -1.066 176.315 177.300 0.136 0.000 1.193 115 P CA 0.377 63.646 63.100 0.281 0.000 0.763 115 P CB 0.222 32.062 31.700 0.235 0.000 0.810 116 F N 4.081 124.016 119.950 -0.025 0.000 2.366 116 F HA 0.334 4.861 4.527 -0.000 0.000 0.366 116 F C -0.287 175.209 175.800 -0.506 0.000 1.096 116 F CA -0.694 57.174 58.000 -0.221 0.000 1.060 116 F CB 0.568 39.438 39.000 -0.216 0.000 1.282 116 F HN 0.258 nan 8.300 nan 0.000 0.450 117 C N 4.675 123.658 119.300 -0.528 0.000 2.285 117 C HA 0.643 5.103 4.460 -0.000 0.000 0.335 117 C C 0.072 174.838 174.990 -0.374 0.000 1.267 117 C CA -0.130 58.382 59.018 -0.843 0.000 1.762 117 C CB -0.513 26.670 27.740 -0.927 0.000 2.365 117 C HN 0.847 nan 8.230 nan 0.000 0.527 118 T N 8.146 122.476 114.554 -0.373 0.000 2.743 118 T HA 0.258 4.608 4.350 -0.000 0.000 0.292 118 T C 1.298 175.965 174.700 -0.055 0.000 0.972 118 T CA -0.365 61.679 62.100 -0.092 0.000 0.967 118 T CB 1.029 69.904 68.868 0.011 0.000 0.926 118 T HN 0.631 nan 8.240 nan 0.000 0.459 119 L N 1.707 122.952 121.223 0.037 0.000 2.005 119 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 119 L C 0.580 177.688 176.870 0.398 0.000 1.072 119 L CA 1.162 56.057 54.840 0.091 0.000 0.744 119 L CB -0.121 41.923 42.059 -0.024 0.000 0.895 119 L HN 0.594 nan 8.230 nan 0.000 0.433 120 Y N -0.072 120.343 120.300 0.193 0.000 2.402 120 Y HA 0.259 4.808 4.550 -0.000 0.000 0.332 120 Y C -0.027 176.060 175.900 0.312 0.000 0.960 120 Y CA -0.705 57.579 58.100 0.307 0.000 1.228 120 Y CB 0.194 38.712 38.460 0.096 0.000 1.120 120 Y HN 0.030 nan 8.280 nan 0.000 0.491 121 H N 6.514 125.483 119.070 -0.168 0.000 2.500 121 H HA 0.136 4.692 4.556 -0.000 0.000 0.243 121 H C -0.777 174.348 175.328 -0.338 0.000 1.318 121 H CA -0.150 55.718 56.048 -0.299 0.000 1.077 121 H CB -0.171 29.453 29.762 -0.229 0.000 1.748 121 H HN 1.001 nan 8.280 nan 0.000 0.556 122 W N -0.267 120.664 121.300 -0.614 0.000 0.993 122 W HA -0.203 4.457 4.660 -0.000 0.000 0.236 122 W C -0.152 176.383 176.519 0.027 0.000 0.980 122 W CA 0.509 57.703 57.345 -0.252 0.000 0.372 122 W CB -2.045 27.328 29.460 -0.145 0.000 1.986 122 W HN 0.476 nan 8.180 nan 0.000 1.080 123 D N 1.422 121.916 120.400 0.157 0.000 2.631 123 D HA 0.423 5.063 4.640 -0.000 0.000 0.227 123 D C 0.200 176.657 176.300 0.262 0.000 1.146 123 D CA -0.275 53.874 54.000 0.250 0.000 1.009 123 D CB -0.296 40.644 40.800 0.233 0.000 1.057 123 D HN 0.057 nan 8.370 nan 0.000 0.509 124 L N 1.317 122.740 121.223 0.335 0.000 2.455 124 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 124 L C -2.354 174.405 176.870 -0.185 0.000 1.174 124 L CA -1.551 53.360 54.840 0.118 0.000 0.869 124 L CB 0.324 42.472 42.059 0.148 0.000 1.130 124 L HN 0.037 nan 8.230 nan 0.000 0.474 125 P HA -0.030 nan 4.420 nan 0.000 0.261 125 P C -0.195 176.936 177.300 -0.282 0.000 1.183 125 P CA 0.142 63.001 63.100 -0.401 0.000 0.761 125 P CB 0.607 31.946 31.700 -0.601 0.000 0.785 126 Q N 5.152 124.854 119.800 -0.164 0.000 2.181 126 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 126 Q C 1.939 177.859 176.000 -0.134 0.000 0.980 126 Q CA 2.376 58.105 55.803 -0.123 0.000 0.862 126 Q CB -1.089 27.609 28.738 -0.066 0.000 0.905 126 Q HN 0.511 nan 8.270 nan 0.000 0.429 127 A N 0.170 122.904 122.820 -0.142 0.000 1.892 127 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 127 A C 2.079 179.566 177.584 -0.161 0.000 1.188 127 A CA 1.719 53.679 52.037 -0.129 0.000 0.631 127 A CB -0.856 18.074 19.000 -0.116 0.000 0.822 127 A HN 0.471 nan 8.150 nan 0.000 0.447 128 L N -1.314 119.764 121.223 -0.241 0.000 2.141 128 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 128 L C 2.795 179.524 176.870 -0.236 0.000 1.094 128 L CA 1.499 56.174 54.840 -0.274 0.000 0.763 128 L CB -0.523 41.275 42.059 -0.436 0.000 0.908 128 L HN 0.451 nan 8.230 nan 0.000 0.437 129 Q N 0.666 120.338 119.800 -0.213 0.000 2.079 129 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 129 Q C 1.669 177.598 176.000 -0.118 0.000 0.974 129 Q CA 1.672 57.379 55.803 -0.160 0.000 0.840 129 Q CB -0.129 28.526 28.738 -0.138 0.000 0.898 129 Q HN 0.359 nan 8.270 nan 0.000 0.430 130 D N -0.180 120.156 120.400 -0.106 0.000 2.190 130 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 130 D C 1.007 177.261 176.300 -0.077 0.000 0.992 130 D CA 1.535 55.487 54.000 -0.080 0.000 0.854 130 D CB -0.274 40.484 40.800 -0.069 0.000 0.936 130 D HN 0.424 nan 8.370 nan 0.000 0.462 131 A N -0.908 121.856 122.820 -0.094 0.000 2.275 131 A HA 0.489 4.809 4.320 -0.000 0.000 0.212 131 A C 1.686 179.222 177.584 -0.080 0.000 1.201 131 A CA 0.921 52.908 52.037 -0.083 0.000 0.843 131 A CB 0.095 19.039 19.000 -0.093 0.000 0.873 131 A HN 0.260 nan 8.150 nan 0.000 0.492 132 G N -2.676 106.072 108.800 -0.086 0.000 2.192 132 G HA2 0.220 4.180 3.960 -0.000 0.000 0.193 132 G HA3 0.220 4.180 3.960 -0.000 0.000 0.193 132 G C 1.468 176.321 174.900 -0.078 0.000 0.999 132 G CA 0.480 45.540 45.100 -0.068 0.000 0.659 132 G HN 2.081 nan 8.290 nan 0.000 0.503 133 G N -0.341 108.373 108.800 -0.143 0.000 2.596 133 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.295 133 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.295 133 G C 0.890 175.681 174.900 -0.181 0.000 1.240 133 G CA 1.026 45.993 45.100 -0.223 0.000 0.985 133 G HN 1.032 nan 8.290 nan 0.000 0.555 134 W N 1.540 122.823 121.300 -0.029 0.000 2.699 134 W HA 0.272 4.932 4.660 0.000 0.000 0.249 134 W C 2.623 179.204 176.519 0.103 0.000 1.280 134 W CA 0.596 57.945 57.345 0.006 0.000 1.345 134 W CB -0.218 29.189 29.460 -0.088 0.000 1.128 134 W HN 0.715 nan 8.180 nan 0.000 0.642 135 G N -0.085 108.844 108.800 0.215 0.000 2.471 135 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 135 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 135 G C 0.653 175.705 174.900 0.254 0.000 1.125 135 G CA 0.210 45.418 45.100 0.179 0.000 0.775 135 G HN -0.009 nan 8.290 nan 0.000 0.548 136 N N 0.096 118.873 118.700 0.129 0.000 2.455 136 N HA 0.213 4.953 4.740 -0.000 0.000 0.280 136 N C 1.221 176.690 175.510 -0.067 0.000 1.055 136 N CA -0.451 52.611 53.050 0.019 0.000 0.961 136 N CB 1.030 39.491 38.487 -0.044 0.000 1.121 136 N HN 0.040 nan 8.380 nan 0.000 0.476 137 R N 2.119 122.491 120.500 -0.212 0.000 2.237 137 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 137 R C 1.629 177.855 176.300 -0.123 0.000 1.080 137 R CA 0.649 56.568 56.100 -0.303 0.000 0.995 137 R CB 0.158 30.272 30.300 -0.310 0.000 0.875 137 R HN 0.542 nan 8.270 nan 0.000 0.462 138 R N 0.063 120.509 120.500 -0.091 0.000 2.127 138 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 138 R C 1.599 177.862 176.300 -0.061 0.000 1.134 138 R CA 1.676 57.737 56.100 -0.064 0.000 0.975 138 R CB -0.091 30.169 30.300 -0.067 0.000 0.865 138 R HN 0.153 nan 8.270 nan 0.000 0.447 139 T N 1.009 115.497 114.554 -0.110 0.000 2.881 139 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 139 T C 1.725 176.412 174.700 -0.021 0.000 1.068 139 T CA 1.117 63.101 62.100 -0.193 0.000 1.131 139 T CB -0.100 68.477 68.868 -0.484 0.000 0.871 139 T HN 0.224 nan 8.240 nan 0.000 0.479 140 I N 1.103 121.734 120.570 0.101 0.000 2.208 140 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 140 I C 2.774 179.035 176.117 0.240 0.000 1.097 140 I CA 1.448 62.914 61.300 0.275 0.000 1.363 140 I CB -0.457 37.640 38.000 0.162 0.000 1.051 140 I HN 0.323 nan 8.210 nan 0.000 0.413 141 Q N 0.705 120.572 119.800 0.112 0.000 2.046 141 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 141 Q C 2.547 178.581 176.000 0.057 0.000 0.975 141 Q CA 1.534 57.378 55.803 0.067 0.000 0.836 141 Q CB -0.327 28.421 28.738 0.016 0.000 0.896 141 Q HN 0.563 nan 8.270 nan 0.000 0.428 142 A N 0.848 123.714 122.820 0.077 0.000 1.917 142 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 142 A C 1.883 179.602 177.584 0.225 0.000 1.182 142 A CA 1.426 53.539 52.037 0.127 0.000 0.633 142 A CB -0.800 18.296 19.000 0.159 0.000 0.819 142 A HN 0.430 nan 8.150 nan 0.000 0.448 143 F N 0.514 120.574 119.950 0.184 0.000 2.113 143 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 143 F C 2.298 178.065 175.800 -0.055 0.000 1.103 143 F CA 1.844 59.847 58.000 0.005 0.000 1.248 143 F CB -0.317 38.861 39.000 0.295 0.000 0.999 143 F HN 0.023 nan 8.300 nan 0.000 0.475 144 V N 0.762 120.669 119.914 -0.013 0.000 2.392 144 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 144 V C 2.421 178.371 176.094 -0.240 0.000 1.059 144 V CA 2.253 64.488 62.300 -0.109 0.000 1.051 144 V CB -0.981 30.863 31.823 0.036 0.000 0.658 144 V HN 0.494 nan 8.190 nan 0.000 0.455 145 Q N -0.402 119.279 119.800 -0.198 0.000 2.002 145 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 145 Q C 2.259 178.112 176.000 -0.246 0.000 0.988 145 Q CA 2.424 58.096 55.803 -0.219 0.000 0.843 145 Q CB -0.344 28.228 28.738 -0.277 0.000 0.908 145 Q HN 0.555 nan 8.270 nan 0.000 0.420 146 F N 1.122 120.754 119.950 -0.530 0.000 2.063 146 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 146 F C 2.082 177.514 175.800 -0.614 0.000 1.109 146 F CA 1.935 59.636 58.000 -0.499 0.000 1.212 146 F CB -1.032 37.304 39.000 -1.107 0.000 0.973 146 F HN 0.207 nan 8.300 nan 0.000 0.480 147 A N 0.010 122.140 122.820 -1.149 0.000 1.865 147 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 147 A C 2.151 178.944 177.584 -1.319 0.000 1.191 147 A CA 1.997 53.188 52.037 -1.411 0.000 0.623 147 A CB -1.162 17.158 19.000 -1.133 0.000 0.826 147 A HN 0.591 nan 8.150 nan 0.000 0.444 148 E N -0.939 118.867 120.200 -0.657 0.000 2.065 148 E HA -0.193 4.157 4.350 -0.000 0.000 0.201 148 E C 2.145 178.627 176.600 -0.196 0.000 1.016 148 E CA 1.937 58.172 56.400 -0.275 0.000 0.818 148 E CB -0.479 29.155 29.700 -0.109 0.000 0.749 148 E HN 0.633 nan 8.360 nan 0.000 0.453 149 T N 0.946 115.418 114.554 -0.137 0.000 2.699 149 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 149 T C 1.738 176.440 174.700 0.003 0.000 1.036 149 T CA 1.374 63.486 62.100 0.021 0.000 1.147 149 T CB -0.063 68.940 68.868 0.225 0.000 0.862 149 T HN 0.105 nan 8.240 nan 0.000 0.446 150 M N -0.039 119.441 119.600 -0.201 0.000 2.236 150 M HA 0.146 4.626 4.480 -0.000 0.000 0.266 150 M C 1.947 178.389 176.300 0.237 0.000 1.070 150 M CA 1.010 56.317 55.300 0.012 0.000 1.137 150 M CB -1.224 31.182 32.600 -0.322 0.000 1.378 150 M HN 0.195 nan 8.290 nan 0.000 0.426 151 F N 1.096 120.974 119.950 -0.121 0.000 2.126 151 F HA -0.146 4.381 4.527 0.000 0.000 0.299 151 F C 2.576 178.392 175.800 0.026 0.000 1.096 151 F CA 1.252 59.114 58.000 -0.231 0.000 1.255 151 F CB -1.155 37.637 39.000 -0.346 0.000 0.997 151 F HN 0.184 nan 8.300 nan 0.000 0.479 152 R N -0.177 120.444 120.500 0.203 0.000 2.062 152 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 152 R C 2.111 178.495 176.300 0.141 0.000 1.125 152 R CA 0.957 57.135 56.100 0.131 0.000 0.966 152 R CB -0.342 29.993 30.300 0.059 0.000 0.861 152 R HN 0.111 nan 8.270 nan 0.000 0.433 153 E N 0.029 120.308 120.200 0.131 0.000 2.110 153 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 153 E C 0.813 177.289 176.600 -0.207 0.000 0.988 153 E CA 1.262 57.646 56.400 -0.027 0.000 0.804 153 E CB 0.078 29.741 29.700 -0.062 0.000 0.745 153 E HN 0.278 nan 8.360 nan 0.000 0.458 154 F N -0.448 119.696 119.950 0.323 0.000 2.708 154 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 154 F C 1.642 177.666 175.800 0.373 0.000 1.118 154 F CA -0.400 57.801 58.000 0.335 0.000 1.307 154 F CB -0.096 39.092 39.000 0.313 0.000 0.986 154 F HN 0.097 nan 8.300 nan 0.000 0.522 155 H N 0.581 119.834 119.070 0.306 0.000 2.296 155 H HA -0.221 4.335 4.556 -0.000 0.000 0.291 155 H C 2.129 177.587 175.328 0.216 0.000 1.074 155 H CA 2.131 58.317 56.048 0.230 0.000 1.176 155 H CB -0.332 29.478 29.762 0.081 0.000 1.357 155 H HN 0.372 nan 8.280 nan 0.000 0.520 156 G N -0.659 108.069 108.800 -0.120 0.000 2.920 156 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.208 156 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.208 156 G C 1.451 176.337 174.900 -0.023 0.000 1.159 156 G CA -0.014 44.980 45.100 -0.176 0.000 0.784 156 G HN 0.426 nan 8.290 nan 0.000 0.535 157 K N -0.584 119.865 120.400 0.082 0.000 2.308 157 K HA 0.307 4.626 4.320 -0.000 0.000 0.197 157 K C 0.269 176.899 176.600 0.051 0.000 1.049 157 K CA 0.314 56.668 56.287 0.111 0.000 0.991 157 K CB 0.729 33.369 32.500 0.233 0.000 0.836 157 K HN 0.233 nan 8.250 nan 0.000 0.500 158 I N 1.694 122.266 120.570 0.003 0.000 2.406 158 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 158 I C 0.321 176.271 176.117 -0.280 0.000 0.999 158 I CA -0.507 60.618 61.300 -0.292 0.000 1.124 158 I CB 1.962 39.462 38.000 -0.834 0.000 1.289 158 I HN -0.021 nan 8.210 nan 0.000 0.441 159 Q N 4.032 123.595 119.800 -0.395 0.000 2.217 159 Q HA 0.258 4.598 4.340 -0.000 0.000 0.217 159 Q C -0.366 175.142 176.000 -0.820 0.000 0.844 159 Q CA 0.399 55.933 55.803 -0.447 0.000 0.957 159 Q CB 0.862 29.308 28.738 -0.487 0.000 1.127 159 Q HN 0.561 nan 8.270 nan 0.000 0.503 160 H N -1.085 117.608 119.070 -0.628 0.000 2.840 160 H HA 0.292 4.848 4.556 -0.000 0.000 0.340 160 H C -1.234 173.550 175.328 -0.907 0.000 1.004 160 H CA -0.464 55.041 56.048 -0.906 0.000 1.288 160 H CB 0.595 29.294 29.762 -1.772 0.000 1.607 160 H HN -0.025 nan 8.280 nan 0.000 0.522 161 W N 3.329 124.379 121.300 -0.417 0.000 2.883 161 W HA 0.565 5.225 4.660 -0.000 0.000 0.335 161 W C -0.857 175.576 176.519 -0.144 0.000 1.083 161 W CA -0.618 56.587 57.345 -0.233 0.000 1.233 161 W CB 1.594 30.949 29.460 -0.176 0.000 1.412 161 W HN 0.267 nan 8.180 nan 0.000 0.490 162 L N 2.463 123.798 121.223 0.186 0.000 2.362 162 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 162 L C 1.384 178.350 176.870 0.160 0.000 0.998 162 L CA -0.653 54.293 54.840 0.176 0.000 0.820 162 L CB 2.058 44.224 42.059 0.178 0.000 1.270 162 L HN 0.697 nan 8.230 nan 0.000 0.415 163 T N -0.444 114.216 114.554 0.177 0.000 2.639 163 T HA 0.007 4.357 4.350 -0.000 0.000 0.261 163 T C 0.363 174.941 174.700 -0.202 0.000 1.053 163 T CA 1.132 63.280 62.100 0.079 0.000 1.158 163 T CB -0.156 68.901 68.868 0.315 0.000 0.863 163 T HN 0.148 nan 8.240 nan 0.000 0.413 164 F N 1.646 121.684 119.950 0.147 0.000 2.540 164 F HA 0.451 4.978 4.527 -0.000 0.000 0.317 164 F C 0.114 175.950 175.800 0.061 0.000 1.104 164 F CA -1.481 56.579 58.000 0.100 0.000 0.913 164 F CB 1.593 40.530 39.000 -0.105 0.000 1.170 164 F HN 0.159 nan 8.300 nan 0.000 0.450 165 N N 3.382 122.213 118.700 0.219 0.000 2.414 165 N HA 0.106 4.846 4.740 -0.000 0.000 0.256 165 N C -0.832 174.808 175.510 0.217 0.000 1.029 165 N CA 0.173 53.242 53.050 0.031 0.000 0.948 165 N CB 0.543 38.723 38.487 -0.512 0.000 1.102 165 N HN 0.809 nan 8.380 nan 0.000 0.496 166 E N 1.663 121.948 120.200 0.142 0.000 2.260 166 E HA -0.131 4.219 4.350 -0.000 0.000 0.204 166 E C -2.006 174.579 176.600 -0.025 0.000 1.319 166 E CA -0.266 56.231 56.400 0.160 0.000 0.679 166 E CB -0.608 29.309 29.700 0.362 0.000 1.158 166 E HN 0.613 nan 8.360 nan 0.000 0.376 167 P HA -0.197 nan 4.420 nan 0.000 0.217 167 P C 1.145 178.046 177.300 -0.665 0.000 1.148 167 P CA 1.232 63.848 63.100 -0.807 0.000 0.828 167 P CB -0.022 30.672 31.700 -1.676 0.000 0.783 168 W N -0.256 120.824 121.300 -0.368 0.000 2.358 168 W HA -0.211 4.449 4.660 0.000 0.000 0.303 168 W C 2.042 178.495 176.519 -0.111 0.000 1.208 168 W CA 1.349 58.721 57.345 0.046 0.000 1.274 168 W CB -0.958 28.392 29.460 -0.184 0.000 1.138 168 W HN -0.069 nan 8.180 nan 0.000 0.515 169 C N 0.115 119.269 119.300 -0.244 0.000 2.453 169 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 169 C C 2.690 177.245 174.990 -0.726 0.000 1.262 169 C CA 1.195 59.899 59.018 -0.523 0.000 1.718 169 C CB -1.449 26.000 27.740 -0.484 0.000 2.031 169 C HN 0.336 nan 8.230 nan 0.000 0.480 170 I N 1.451 121.601 120.570 -0.700 0.000 2.194 170 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 170 I C 2.621 178.396 176.117 -0.569 0.000 1.093 170 I CA 1.955 62.884 61.300 -0.618 0.000 1.355 170 I CB -0.467 37.262 38.000 -0.452 0.000 1.046 170 I HN 0.357 nan 8.210 nan 0.000 0.413 171 A N 0.195 122.630 122.820 -0.642 0.000 1.859 171 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 171 A C 1.940 178.972 177.584 -0.921 0.000 1.238 171 A CA 0.902 52.481 52.037 -0.764 0.000 0.613 171 A CB -0.812 17.686 19.000 -0.836 0.000 0.904 171 A HN 0.235 nan 8.150 nan 0.000 0.457 172 F N -0.756 118.759 119.950 -0.726 0.000 2.147 172 F HA 0.083 4.610 4.527 0.000 0.000 0.291 172 F C 2.009 177.318 175.800 -0.818 0.000 1.093 172 F CA 0.888 58.397 58.000 -0.818 0.000 1.263 172 F CB -0.711 37.705 39.000 -0.973 0.000 1.036 172 F HN 0.192 nan 8.300 nan 0.000 0.481 173 L N -0.509 120.159 121.223 -0.925 0.000 2.127 173 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 173 L C 2.171 178.763 176.870 -0.462 0.000 1.089 173 L CA 1.752 56.211 54.840 -0.634 0.000 0.757 173 L CB -0.855 40.816 42.059 -0.646 0.000 0.899 173 L HN 0.004 nan 8.230 nan 0.000 0.434 174 S N -0.845 114.554 115.700 -0.502 0.000 2.439 174 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 174 S C 1.472 175.844 174.600 -0.381 0.000 1.029 174 S CA 0.708 58.649 58.200 -0.432 0.000 0.946 174 S CB -0.079 62.847 63.200 -0.457 0.000 0.797 174 S HN 0.547 nan 8.310 nan 0.000 0.504 175 N N -0.320 118.141 118.700 -0.398 0.000 2.210 175 N HA 0.236 4.976 4.740 -0.000 0.000 0.203 175 N C 1.141 176.452 175.510 -0.332 0.000 1.175 175 N CA 0.216 53.060 53.050 -0.343 0.000 0.894 175 N CB 0.466 38.736 38.487 -0.362 0.000 1.041 175 N HN 0.259 nan 8.380 nan 0.000 0.506 176 M N 0.192 119.570 119.600 -0.369 0.000 2.800 176 M HA 0.300 4.780 4.480 -0.000 0.000 0.257 176 M C 1.099 177.221 176.300 -0.296 0.000 1.309 176 M CA 1.176 56.243 55.300 -0.388 0.000 1.202 176 M CB 0.121 32.397 32.600 -0.540 0.000 1.273 176 M HN -0.101 nan 8.290 nan 0.000 0.528 177 L N -0.719 120.360 121.223 -0.240 0.000 2.590 177 L HA 0.397 4.736 4.340 -0.000 0.000 0.227 177 L C 1.288 178.103 176.870 -0.091 0.000 1.099 177 L CA 0.433 55.199 54.840 -0.124 0.000 0.872 177 L CB -0.382 41.642 42.059 -0.058 0.000 1.088 177 L HN 0.562 nan 8.230 nan 0.000 0.479 178 G N 0.392 109.110 108.800 -0.137 0.000 2.187 178 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 178 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 178 G C 0.810 175.724 174.900 0.023 0.000 1.000 178 G CA 0.643 45.697 45.100 -0.077 0.000 0.718 178 G HN 0.204 nan 8.290 nan 0.000 0.519 179 V N -0.784 119.120 119.914 -0.017 0.000 2.649 179 V HA 0.123 4.243 4.120 -0.000 0.000 0.248 179 V C 1.322 177.575 176.094 0.266 0.000 1.054 179 V CA 1.649 64.020 62.300 0.118 0.000 1.073 179 V CB -0.218 31.601 31.823 -0.007 0.000 0.699 179 V HN 0.654 nan 8.190 nan 0.000 0.463 180 H N -1.277 117.644 119.070 -0.248 0.000 2.616 180 H HA 0.652 5.208 4.556 -0.000 0.000 0.353 180 H C 0.181 174.655 175.328 -1.424 0.000 1.170 180 H CA -0.651 55.033 56.048 -0.605 0.000 1.212 180 H CB 1.583 31.152 29.762 -0.322 0.000 1.653 180 H HN 0.339 nan 8.280 nan 0.000 0.537 181 A N 2.603 124.088 122.820 -2.225 0.000 2.546 181 A HA 0.032 4.352 4.320 -0.000 0.000 0.243 181 A C -1.671 175.396 177.584 -0.862 0.000 1.063 181 A CA -0.827 50.092 52.037 -1.864 0.000 0.757 181 A CB -0.088 17.751 19.000 -1.936 0.000 0.991 181 A HN 0.592 nan 8.150 nan 0.000 0.503 182 P HA 0.136 nan 4.420 nan 0.000 0.255 182 P C 0.726 177.786 177.300 -0.400 0.000 1.248 182 P CA 0.938 63.751 63.100 -0.479 0.000 0.807 182 P CB 0.242 31.791 31.700 -0.251 0.000 1.150 183 G N 0.172 108.687 108.800 -0.476 0.000 2.204 183 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 183 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 183 G C -0.229 174.610 174.900 -0.102 0.000 1.062 183 G CA -0.344 44.644 45.100 -0.188 0.000 0.798 183 G HN 0.260 nan 8.290 nan 0.000 0.496 184 L N -0.133 120.987 121.223 -0.172 0.000 2.387 184 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 184 L C 0.952 177.725 176.870 -0.162 0.000 1.059 184 L CA -0.181 54.572 54.840 -0.146 0.000 0.801 184 L CB 1.833 43.795 42.059 -0.162 0.000 1.223 184 L HN 0.390 nan 8.230 nan 0.000 0.456 185 T N -1.485 112.982 114.554 -0.145 0.000 3.418 185 T HA 0.319 4.669 4.350 -0.000 0.000 0.315 185 T C -0.629 173.970 174.700 -0.168 0.000 1.447 185 T CA -0.691 61.314 62.100 -0.158 0.000 1.641 185 T CB -0.167 68.637 68.868 -0.107 0.000 0.904 185 T HN 0.560 nan 8.240 nan 0.000 0.640 186 N N 2.593 121.165 118.700 -0.213 0.000 2.616 186 N HA 0.176 4.916 4.740 -0.000 0.000 0.281 186 N C 0.358 175.713 175.510 -0.259 0.000 1.145 186 N CA -0.556 52.375 53.050 -0.199 0.000 0.919 186 N CB 2.005 40.398 38.487 -0.158 0.000 1.509 186 N HN 0.397 nan 8.380 nan 0.000 0.537 187 L N 2.171 123.228 121.223 -0.277 0.000 2.012 187 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 187 L C 2.113 178.792 176.870 -0.318 0.000 1.073 187 L CA 1.888 56.522 54.840 -0.343 0.000 0.748 187 L CB -0.006 41.875 42.059 -0.297 0.000 0.891 187 L HN 0.650 nan 8.230 nan 0.000 0.431 188 Q N -0.418 119.241 119.800 -0.234 0.000 2.096 188 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 188 Q C 1.934 177.809 176.000 -0.208 0.000 0.982 188 Q CA 2.700 58.385 55.803 -0.196 0.000 0.850 188 Q CB -0.439 28.218 28.738 -0.134 0.000 0.901 188 Q HN 0.421 nan 8.270 nan 0.000 0.422 189 T N 0.315 114.745 114.554 -0.206 0.000 2.720 189 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 189 T C 1.717 176.244 174.700 -0.288 0.000 1.037 189 T CA 1.506 63.482 62.100 -0.206 0.000 1.144 189 T CB -0.655 68.103 68.868 -0.183 0.000 0.864 189 T HN 0.474 nan 8.240 nan 0.000 0.444 190 A N 0.986 123.576 122.820 -0.383 0.000 1.902 190 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 190 A C 2.290 179.483 177.584 -0.652 0.000 1.181 190 A CA 1.278 52.960 52.037 -0.592 0.000 0.623 190 A CB -0.773 17.816 19.000 -0.686 0.000 0.818 190 A HN 0.529 nan 8.150 nan 0.000 0.443 191 I N -0.232 120.065 120.570 -0.454 0.000 2.315 191 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 191 I C 1.828 177.842 176.117 -0.171 0.000 1.117 191 I CA 1.239 62.396 61.300 -0.238 0.000 1.404 191 I CB -0.394 37.498 38.000 -0.179 0.000 1.071 191 I HN 0.236 nan 8.210 nan 0.000 0.419 192 D N 0.585 120.837 120.400 -0.248 0.000 2.092 192 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 192 D C 2.371 178.395 176.300 -0.459 0.000 0.994 192 D CA 1.250 55.032 54.000 -0.365 0.000 0.828 192 D CB -0.499 40.142 40.800 -0.265 0.000 0.963 192 D HN 0.108 nan 8.370 nan 0.000 0.450 193 V N 0.939 120.673 119.914 -0.299 0.000 2.332 193 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 193 V C 2.517 178.428 176.094 -0.305 0.000 1.055 193 V CA 2.121 64.281 62.300 -0.235 0.000 1.038 193 V CB -1.049 30.619 31.823 -0.259 0.000 0.651 193 V HN 0.279 nan 8.190 nan 0.000 0.450 194 G N -1.299 107.359 108.800 -0.237 0.000 2.422 194 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 194 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 194 G C 1.472 176.422 174.900 0.083 0.000 1.146 194 G CA 1.207 46.327 45.100 0.033 0.000 0.769 194 G HN 0.630 nan 8.290 nan 0.000 0.547 195 H N -0.011 119.035 119.070 -0.040 0.000 2.357 195 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 195 H C 2.296 177.652 175.328 0.047 0.000 1.082 195 H CA 1.826 57.891 56.048 0.028 0.000 1.342 195 H CB -0.390 29.350 29.762 -0.037 0.000 1.389 195 H HN 0.589 nan 8.280 nan 0.000 0.511 196 H N -0.889 118.104 119.070 -0.129 0.000 2.389 196 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 196 H C 2.155 177.351 175.328 -0.220 0.000 1.081 196 H CA 0.883 56.869 56.048 -0.104 0.000 1.345 196 H CB 0.144 29.978 29.762 0.121 0.000 1.393 196 H HN 0.377 nan 8.280 nan 0.000 0.520 197 L N -0.143 120.796 121.223 -0.473 0.000 2.201 197 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 197 L C 1.758 178.144 176.870 -0.807 0.000 1.105 197 L CA 1.412 55.544 54.840 -1.180 0.000 0.775 197 L CB -0.613 40.290 42.059 -1.926 0.000 0.913 197 L HN 0.200 nan 8.230 nan 0.000 0.440 198 L N -0.958 120.011 121.223 -0.423 0.000 2.131 198 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 198 L C 2.511 179.327 176.870 -0.091 0.000 1.087 198 L CA 0.650 55.361 54.840 -0.215 0.000 0.767 198 L CB -0.296 41.677 42.059 -0.143 0.000 0.917 198 L HN 0.185 nan 8.230 nan 0.000 0.441 199 V N 0.040 119.864 119.914 -0.150 0.000 2.358 199 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 199 V C 2.746 178.870 176.094 0.050 0.000 1.047 199 V CA 1.695 63.959 62.300 -0.061 0.000 1.035 199 V CB -0.890 30.879 31.823 -0.091 0.000 0.658 199 V HN 0.461 nan 8.190 nan 0.000 0.452 200 A N -0.392 122.484 122.820 0.093 0.000 1.908 200 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 200 A C 2.264 180.037 177.584 0.316 0.000 1.181 200 A CA 2.077 54.276 52.037 0.270 0.000 0.627 200 A CB -0.911 18.307 19.000 0.364 0.000 0.818 200 A HN 0.735 nan 8.150 nan 0.000 0.445 201 H N -0.210 118.971 119.070 0.186 0.000 2.290 201 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 201 H C 2.261 177.671 175.328 0.136 0.000 1.087 201 H CA 2.128 58.321 56.048 0.242 0.000 1.291 201 H CB -0.629 29.206 29.762 0.121 0.000 1.369 201 H HN 0.369 nan 8.280 nan 0.000 0.492 202 G N 1.060 109.809 108.800 -0.085 0.000 2.408 202 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 202 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 202 G C 2.147 176.999 174.900 -0.081 0.000 1.150 202 G CA 0.602 45.621 45.100 -0.136 0.000 0.776 202 G HN 0.378 nan 8.290 nan 0.000 0.542 203 L N 0.803 122.030 121.223 0.007 0.000 2.093 203 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 203 L C 3.127 180.035 176.870 0.064 0.000 1.085 203 L CA 1.128 55.995 54.840 0.044 0.000 0.755 203 L CB -0.281 41.830 42.059 0.085 0.000 0.904 203 L HN 0.179 nan 8.230 nan 0.000 0.435 204 S N -0.634 115.128 115.700 0.104 0.000 2.402 204 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 204 S C 2.003 176.680 174.600 0.127 0.000 1.021 204 S CA 0.934 59.232 58.200 0.164 0.000 0.974 204 S CB -0.100 63.254 63.200 0.256 0.000 0.800 204 S HN 0.167 nan 8.310 nan 0.000 0.484 205 V N 2.139 122.008 119.914 -0.075 0.000 2.358 205 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 205 V C 2.544 178.621 176.094 -0.029 0.000 1.047 205 V CA 1.361 63.579 62.300 -0.138 0.000 1.035 205 V CB -0.576 31.093 31.823 -0.256 0.000 0.658 205 V HN 0.370 nan 8.190 nan 0.000 0.452 206 R N -0.009 120.478 120.500 -0.022 0.000 2.097 206 R HA -0.174 4.165 4.340 -0.000 0.000 0.236 206 R C 2.547 178.853 176.300 0.010 0.000 1.135 206 R CA 1.540 57.638 56.100 -0.004 0.000 0.934 206 R CB -0.555 29.744 30.300 -0.001 0.000 0.846 206 R HN 0.352 nan 8.270 nan 0.000 0.431 207 R N 0.309 120.839 120.500 0.049 0.000 2.096 207 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 207 R C 2.100 178.399 176.300 -0.002 0.000 1.139 207 R CA 1.304 57.443 56.100 0.064 0.000 0.952 207 R CB -1.189 29.202 30.300 0.152 0.000 0.854 207 R HN 0.278 nan 8.270 nan 0.000 0.436 208 F N 2.228 122.008 119.950 -0.282 0.000 2.091 208 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 208 F C 2.286 177.835 175.800 -0.419 0.000 1.103 208 F CA 1.740 59.297 58.000 -0.737 0.000 1.228 208 F CB 0.017 38.413 39.000 -1.007 0.000 0.984 208 F HN -0.070 nan 8.300 nan 0.000 0.477 209 R N 0.251 120.688 120.500 -0.104 0.000 2.090 209 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 209 R C 1.988 178.194 176.300 -0.157 0.000 1.110 209 R CA 1.552 57.577 56.100 -0.124 0.000 0.973 209 R CB -0.805 29.485 30.300 -0.018 0.000 0.869 209 R HN 0.435 nan 8.270 nan 0.000 0.440 210 E N 1.067 121.196 120.200 -0.119 0.000 2.107 210 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 210 E C 1.855 178.377 176.600 -0.130 0.000 0.982 210 E CA 0.724 57.066 56.400 -0.097 0.000 0.809 210 E CB -0.006 29.660 29.700 -0.057 0.000 0.756 210 E HN 0.228 nan 8.360 nan 0.000 0.459 211 L N -0.154 120.963 121.223 -0.177 0.000 2.554 211 L HA 0.123 4.463 4.340 -0.000 0.000 0.226 211 L C 1.242 177.953 176.870 -0.266 0.000 1.137 211 L CA 0.235 54.958 54.840 -0.197 0.000 0.863 211 L CB -0.217 41.739 42.059 -0.172 0.000 0.985 211 L HN 0.248 nan 8.230 nan 0.000 0.451 212 G N 0.968 109.589 108.800 -0.298 0.000 2.283 212 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 212 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 212 G C 0.341 175.066 174.900 -0.292 0.000 1.029 212 G CA 0.471 45.402 45.100 -0.281 0.000 0.840 212 G HN 0.315 nan 8.290 nan 0.000 0.505 213 T N 0.864 115.072 114.554 -0.576 0.000 2.903 213 T HA 0.436 4.786 4.350 -0.000 0.000 0.314 213 T C 1.209 175.577 174.700 -0.553 0.000 1.078 213 T CA 0.463 62.258 62.100 -0.510 0.000 1.114 213 T CB 1.110 69.302 68.868 -1.127 0.000 0.987 213 T HN 1.241 nan 8.240 nan 0.000 0.548 214 S N 1.167 116.690 115.700 -0.294 0.000 2.601 214 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 214 S C 0.820 175.465 174.600 0.076 0.000 1.305 214 S CA -0.128 57.961 58.200 -0.184 0.000 1.022 214 S CB 0.752 63.759 63.200 -0.321 0.000 0.940 214 S HN 1.528 nan 8.310 nan 0.000 0.525 215 G N 1.577 110.415 108.800 0.063 0.000 2.508 215 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 215 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 215 G C -0.834 174.215 174.900 0.247 0.000 1.287 215 G CA -0.065 45.091 45.100 0.092 0.000 0.916 215 G HN 1.488 nan 8.290 nan 0.000 0.574 216 Q N -1.114 118.782 119.800 0.160 0.000 2.456 216 Q HA 0.834 5.174 4.340 -0.000 0.000 0.283 216 Q C -0.957 174.962 176.000 -0.136 0.000 1.084 216 Q CA -1.149 54.681 55.803 0.046 0.000 0.801 216 Q CB 2.881 31.639 28.738 0.034 0.000 1.434 216 Q HN 1.288 nan 8.270 nan 0.000 0.419 217 I N 0.539 120.915 120.570 -0.324 0.000 2.607 217 I HA 0.773 4.943 4.170 -0.000 0.000 0.290 217 I C -1.098 174.934 176.117 -0.141 0.000 1.129 217 I CA -0.450 60.598 61.300 -0.421 0.000 1.042 217 I CB 2.036 39.335 38.000 -1.167 0.000 1.242 217 I HN 0.941 nan 8.210 nan 0.000 0.421 218 G N 6.497 115.305 108.800 0.014 0.000 2.911 218 G HA2 0.603 4.563 3.960 -0.000 0.000 0.299 218 G HA3 0.603 4.563 3.960 -0.000 0.000 0.299 218 G C -2.008 173.015 174.900 0.204 0.000 1.283 218 G CA -0.586 44.594 45.100 0.134 0.000 0.805 218 G HN 0.625 nan 8.290 nan 0.000 0.548 219 I N -0.729 119.950 120.570 0.182 0.000 2.828 219 I HA 0.711 4.881 4.170 -0.000 0.000 0.302 219 I C -0.633 175.566 176.117 0.137 0.000 1.101 219 I CA -1.410 59.976 61.300 0.143 0.000 1.031 219 I CB 2.333 40.303 38.000 -0.051 0.000 1.231 219 I HN 0.674 nan 8.210 nan 0.000 0.427 220 A N 7.638 130.535 122.820 0.128 0.000 2.938 220 A HA 0.559 4.879 4.320 -0.000 0.000 0.344 220 A C -2.682 174.970 177.584 0.114 0.000 1.142 220 A CA -1.489 50.622 52.037 0.124 0.000 0.841 220 A CB -0.272 18.790 19.000 0.102 0.000 1.083 220 A HN 0.407 nan 8.150 nan 0.000 0.479 221 P HA 0.036 nan 4.420 nan 0.000 0.268 221 P C -0.531 176.898 177.300 0.216 0.000 1.205 221 P CA -0.026 63.171 63.100 0.162 0.000 0.771 221 P CB 0.689 32.523 31.700 0.224 0.000 0.858 222 N N 2.273 121.125 118.700 0.253 0.000 2.518 222 N HA 0.123 4.863 4.740 -0.000 0.000 0.266 222 N C -0.735 174.998 175.510 0.371 0.000 1.196 222 N CA -0.327 52.907 53.050 0.306 0.000 0.947 222 N CB 0.443 39.131 38.487 0.335 0.000 1.098 222 N HN 0.151 nan 8.380 nan 0.000 0.450 223 V N 1.288 121.378 119.914 0.292 0.000 2.409 223 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 223 V C -0.150 175.997 176.094 0.087 0.000 1.020 223 V CA -0.598 61.859 62.300 0.263 0.000 0.848 223 V CB 1.251 33.257 31.823 0.305 0.000 0.990 223 V HN 0.982 nan 8.190 nan 0.000 0.430 224 S N 6.014 121.629 115.700 -0.142 0.000 2.565 224 S HA 0.642 5.112 4.470 -0.000 0.000 0.290 224 S C -0.897 173.731 174.600 0.047 0.000 1.150 224 S CA -0.652 57.350 58.200 -0.330 0.000 1.058 224 S CB 1.620 64.237 63.200 -0.972 0.000 1.032 224 S HN 0.824 nan 8.310 nan 0.000 0.510 225 W N 1.714 122.921 121.300 -0.154 0.000 2.756 225 W HA 0.581 5.241 4.660 -0.000 0.000 0.333 225 W C -1.340 175.116 176.519 -0.106 0.000 1.025 225 W CA -0.777 56.510 57.345 -0.098 0.000 1.246 225 W CB 1.971 31.460 29.460 0.048 0.000 1.358 225 W HN 1.049 nan 8.180 nan 0.000 0.444 226 A N 4.381 126.741 122.820 -0.766 0.000 2.386 226 A HA 0.782 5.102 4.320 -0.000 0.000 0.311 226 A C -2.017 175.169 177.584 -0.663 0.000 1.068 226 A CA -0.540 51.178 52.037 -0.532 0.000 0.743 226 A CB 2.189 20.954 19.000 -0.392 0.000 1.258 226 A HN 0.316 nan 8.150 nan 0.000 0.429 227 V N 4.086 123.786 119.914 -0.357 0.000 2.588 227 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 227 V C -2.348 173.673 176.094 -0.120 0.000 1.042 227 V CA -1.861 60.296 62.300 -0.237 0.000 0.877 227 V CB 2.615 34.386 31.823 -0.088 0.000 0.996 227 V HN 0.855 nan 8.190 nan 0.000 0.425 228 P HA 0.108 nan 4.420 nan 0.000 0.280 228 P C -0.125 177.194 177.300 0.031 0.000 1.244 228 P CA 0.018 63.096 63.100 -0.037 0.000 0.784 228 P CB 0.953 32.619 31.700 -0.056 0.000 0.913 229 Y N 3.180 123.451 120.300 -0.048 0.000 2.163 229 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 229 Y C 1.454 177.342 175.900 -0.020 0.000 1.136 229 Y CA 1.977 60.059 58.100 -0.029 0.000 1.147 229 Y CB -0.074 38.372 38.460 -0.024 0.000 0.987 229 Y HN 0.473 nan 8.280 nan 0.000 0.509 230 S N -1.732 114.008 115.700 0.066 0.000 2.768 230 S HA 0.247 4.717 4.470 -0.000 0.000 0.300 230 S C 0.884 175.470 174.600 -0.024 0.000 1.122 230 S CA -0.083 58.102 58.200 -0.024 0.000 0.995 230 S CB 1.116 64.350 63.200 0.057 0.000 1.195 230 S HN 0.323 nan 8.310 nan 0.000 0.547 231 T N -0.862 113.673 114.554 -0.031 0.000 3.129 231 T HA 0.203 4.553 4.350 -0.000 0.000 0.251 231 T C 0.852 175.539 174.700 -0.022 0.000 1.117 231 T CA 0.142 62.224 62.100 -0.031 0.000 1.034 231 T CB -1.046 67.801 68.868 -0.035 0.000 0.968 231 T HN 0.831 nan 8.240 nan 0.000 0.526 232 S N 1.285 116.982 115.700 -0.004 0.000 2.572 232 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 232 S C 1.148 175.732 174.600 -0.027 0.000 1.341 232 S CA -0.692 57.505 58.200 -0.005 0.000 1.043 232 S CB 0.969 64.183 63.200 0.023 0.000 0.887 232 S HN 0.158 nan 8.310 nan 0.000 0.516 233 E N 1.947 122.121 120.200 -0.043 0.000 2.160 233 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 233 E C 2.068 178.611 176.600 -0.095 0.000 0.991 233 E CA 1.880 58.237 56.400 -0.071 0.000 0.810 233 E CB -0.408 29.248 29.700 -0.073 0.000 0.742 233 E HN 1.025 nan 8.360 nan 0.000 0.466 234 E N 0.580 120.726 120.200 -0.090 0.000 2.107 234 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 234 E C 1.222 177.801 176.600 -0.035 0.000 0.982 234 E CA 1.190 57.502 56.400 -0.146 0.000 0.809 234 E CB -0.121 29.461 29.700 -0.198 0.000 0.756 234 E HN 0.010 nan 8.360 nan 0.000 0.459 235 D N 1.199 121.614 120.400 0.026 0.000 2.149 235 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 235 D C 1.757 178.032 176.300 -0.041 0.000 0.972 235 D CA 1.004 55.028 54.000 0.041 0.000 0.835 235 D CB -0.098 40.737 40.800 0.059 0.000 0.966 235 D HN 0.181 nan 8.370 nan 0.000 0.476 236 K N 0.465 120.822 120.400 -0.072 0.000 2.057 236 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 236 K C 1.944 178.449 176.600 -0.159 0.000 1.049 236 K CA 1.245 57.462 56.287 -0.117 0.000 0.931 236 K CB -0.027 32.409 32.500 -0.108 0.000 0.714 236 K HN 0.037 nan 8.250 nan 0.000 0.440 237 A N 0.913 123.637 122.820 -0.159 0.000 1.930 237 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 237 A C 2.271 179.735 177.584 -0.200 0.000 1.175 237 A CA 1.733 53.652 52.037 -0.198 0.000 0.627 237 A CB -0.649 18.232 19.000 -0.197 0.000 0.815 237 A HN 0.470 nan 8.150 nan 0.000 0.443 238 A N -1.132 121.597 122.820 -0.151 0.000 1.933 238 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 238 A C 2.257 179.720 177.584 -0.202 0.000 1.175 238 A CA 1.677 53.625 52.037 -0.148 0.000 0.628 238 A CB -1.121 17.875 19.000 -0.007 0.000 0.814 238 A HN 0.587 nan 8.150 nan 0.000 0.444 239 C N -1.262 117.918 119.300 -0.200 0.000 2.475 239 C HA 0.202 4.662 4.460 -0.000 0.000 0.279 239 C C 3.284 178.103 174.990 -0.285 0.000 1.322 239 C CA 0.432 59.288 59.018 -0.270 0.000 1.734 239 C CB -1.164 26.397 27.740 -0.299 0.000 2.005 239 C HN 0.705 nan 8.230 nan 0.000 0.495 240 A N 0.845 123.531 122.820 -0.224 0.000 1.902 240 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 240 A C 2.244 179.873 177.584 0.074 0.000 1.181 240 A CA 1.395 53.351 52.037 -0.135 0.000 0.623 240 A CB -0.505 18.329 19.000 -0.276 0.000 0.818 240 A HN 0.650 nan 8.150 nan 0.000 0.443 241 R N -1.124 119.366 120.500 -0.016 0.000 2.073 241 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 241 R C 2.323 178.454 176.300 -0.281 0.000 1.134 241 R CA 1.829 57.799 56.100 -0.216 0.000 0.952 241 R CB -0.782 29.176 30.300 -0.569 0.000 0.850 241 R HN 0.521 nan 8.270 nan 0.000 0.433 242 T N 1.342 115.727 114.554 -0.281 0.000 2.708 242 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 242 T C 1.915 176.467 174.700 -0.245 0.000 1.037 242 T CA 1.238 63.166 62.100 -0.287 0.000 1.146 242 T CB -0.122 68.563 68.868 -0.305 0.000 0.865 242 T HN 0.135 nan 8.240 nan 0.000 0.435 243 I N 0.681 121.110 120.570 -0.236 0.000 2.202 243 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 243 I C 2.666 178.805 176.117 0.036 0.000 1.091 243 I CA 0.977 62.167 61.300 -0.183 0.000 1.368 243 I CB -0.275 37.511 38.000 -0.357 0.000 1.058 243 I HN 0.141 nan 8.210 nan 0.000 0.410 244 S N 0.534 116.296 115.700 0.103 0.000 2.428 244 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 244 S C 1.826 176.561 174.600 0.226 0.000 1.014 244 S CA 0.825 59.181 58.200 0.260 0.000 0.957 244 S CB -0.191 63.233 63.200 0.373 0.000 0.784 244 S HN 0.249 nan 8.310 nan 0.000 0.499 245 L N 0.781 122.045 121.223 0.068 0.000 2.156 245 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 245 L C 1.827 178.941 176.870 0.408 0.000 1.095 245 L CA 1.788 56.664 54.840 0.060 0.000 0.770 245 L CB -0.528 41.416 42.059 -0.192 0.000 0.914 245 L HN 0.226 nan 8.230 nan 0.000 0.439 246 H N -1.542 117.634 119.070 0.178 0.000 2.326 246 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 246 H C 2.315 177.951 175.328 0.513 0.000 1.081 246 H CA 1.928 58.135 56.048 0.266 0.000 1.334 246 H CB 0.108 29.813 29.762 -0.094 0.000 1.385 246 H HN 0.530 nan 8.280 nan 0.000 0.504 247 S N -0.969 115.055 115.700 0.539 0.000 2.694 247 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 247 S C 1.687 176.575 174.600 0.481 0.000 1.012 247 S CA 0.280 58.790 58.200 0.515 0.000 0.896 247 S CB 0.034 63.523 63.200 0.480 0.000 0.838 247 S HN 0.254 nan 8.310 nan 0.000 0.604 248 D N 0.403 121.092 120.400 0.481 0.000 2.182 248 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 248 D C 1.360 177.832 176.300 0.287 0.000 0.986 248 D CA 0.945 55.210 54.000 0.441 0.000 0.847 248 D CB -0.260 40.830 40.800 0.482 0.000 0.942 248 D HN 0.506 nan 8.370 nan 0.000 0.467 249 W N 0.296 121.634 121.300 0.064 0.000 2.425 249 W HA -0.112 4.548 4.660 -0.000 0.000 0.277 249 W C 1.638 177.942 176.519 -0.359 0.000 1.231 249 W CA 0.869 58.143 57.345 -0.118 0.000 1.248 249 W CB -0.291 29.032 29.460 -0.229 0.000 1.117 249 W HN -0.082 nan 8.180 nan 0.000 0.568 250 F N -1.832 118.257 119.950 0.232 0.000 2.505 250 F HA 0.116 4.643 4.527 -0.000 0.000 0.289 250 F C 1.964 177.695 175.800 -0.116 0.000 1.101 250 F CA 0.687 58.693 58.000 0.011 0.000 1.446 250 F CB -0.917 38.127 39.000 0.072 0.000 1.123 250 F HN -0.317 nan 8.300 nan 0.000 0.564 251 L N -0.376 120.896 121.223 0.082 0.000 2.270 251 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 251 L C 2.362 179.084 176.870 -0.248 0.000 1.104 251 L CA 0.856 55.630 54.840 -0.110 0.000 0.804 251 L CB -0.409 41.519 42.059 -0.217 0.000 0.937 251 L HN 0.224 nan 8.230 nan 0.000 0.450 252 Q N 0.405 120.150 119.800 -0.092 0.000 2.137 252 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 252 Q C -0.614 175.317 176.000 -0.116 0.000 0.960 252 Q CA 0.870 56.685 55.803 0.020 0.000 0.847 252 Q CB -0.310 28.512 28.738 0.140 0.000 0.915 252 Q HN 0.275 nan 8.270 nan 0.000 0.448 253 P HA -0.170 nan 4.420 nan 0.000 0.215 253 P C 1.014 178.173 177.300 -0.236 0.000 1.157 253 P CA 1.264 64.134 63.100 -0.383 0.000 0.868 253 P CB -0.044 31.232 31.700 -0.707 0.000 0.788 254 I N -2.690 117.735 120.570 -0.241 0.000 2.142 254 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 254 I C 2.120 178.035 176.117 -0.338 0.000 1.078 254 I CA 1.813 62.941 61.300 -0.286 0.000 1.343 254 I CB -0.532 37.243 38.000 -0.375 0.000 1.046 254 I HN -0.044 nan 8.210 nan 0.000 0.405 255 Y N -0.175 120.032 120.300 -0.154 0.000 2.476 255 Y HA 0.006 4.556 4.550 -0.000 0.000 0.283 255 Y C 2.075 177.983 175.900 0.014 0.000 1.109 255 Y CA 0.661 58.718 58.100 -0.072 0.000 1.246 255 Y CB 0.217 38.596 38.460 -0.135 0.000 1.068 255 Y HN 0.158 nan 8.280 nan 0.000 0.552 256 Q N -1.512 118.365 119.800 0.129 0.000 2.140 256 Q HA 0.262 4.602 4.340 -0.000 0.000 0.227 256 Q C 1.078 177.101 176.000 0.038 0.000 0.798 256 Q CA 0.398 56.271 55.803 0.117 0.000 0.987 256 Q CB 1.448 30.291 28.738 0.174 0.000 1.161 256 Q HN 0.408 nan 8.270 nan 0.000 0.480 257 G N 1.548 110.336 108.800 -0.021 0.000 2.153 257 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 257 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 257 G C 0.053 174.921 174.900 -0.054 0.000 0.994 257 G CA 0.545 45.620 45.100 -0.042 0.000 0.698 257 G HN 0.461 nan 8.290 nan 0.000 0.521 258 S N -1.539 114.111 115.700 -0.083 0.000 2.550 258 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 258 S C -0.622 173.882 174.600 -0.160 0.000 1.145 258 S CA -1.171 56.987 58.200 -0.069 0.000 0.852 258 S CB 1.598 64.814 63.200 0.026 0.000 1.119 258 S HN 0.511 nan 8.310 nan 0.000 0.465 259 Y N 1.255 121.459 120.300 -0.159 0.000 2.397 259 Y HA 0.361 4.911 4.550 -0.000 0.000 0.335 259 Y C -2.224 173.624 175.900 -0.088 0.000 1.213 259 Y CA -1.341 56.579 58.100 -0.299 0.000 1.391 259 Y CB 0.248 38.439 38.460 -0.448 0.000 1.293 259 Y HN 0.435 nan 8.280 nan 0.000 0.557 260 P HA -0.064 nan 4.420 nan 0.000 0.260 260 P C 0.109 177.547 177.300 0.231 0.000 1.207 260 P CA 0.295 63.547 63.100 0.253 0.000 0.780 260 P CB 0.687 32.568 31.700 0.301 0.000 0.789 261 Q N 4.657 124.604 119.800 0.245 0.000 2.096 261 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 261 Q C 1.493 177.620 176.000 0.212 0.000 0.982 261 Q CA 2.031 57.956 55.803 0.204 0.000 0.850 261 Q CB -0.979 27.865 28.738 0.176 0.000 0.901 261 Q HN 0.550 nan 8.270 nan 0.000 0.422 262 F N -1.276 118.720 119.950 0.076 0.000 2.216 262 F HA -0.055 4.472 4.527 0.000 0.000 0.300 262 F C 1.462 177.273 175.800 0.018 0.000 1.085 262 F CA 1.001 59.026 58.000 0.040 0.000 1.326 262 F CB -0.571 38.426 39.000 -0.004 0.000 1.027 262 F HN 0.075 nan 8.300 nan 0.000 0.497 263 L N -0.096 120.701 121.223 -0.710 0.000 2.209 263 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 263 L C 2.499 179.180 176.870 -0.314 0.000 1.094 263 L CA 0.304 54.678 54.840 -0.778 0.000 0.790 263 L CB -0.405 41.134 42.059 -0.867 0.000 0.932 263 L HN 0.085 nan 8.230 nan 0.000 0.447 264 V N -0.008 119.946 119.914 0.067 0.000 2.287 264 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 264 V C 2.054 178.225 176.094 0.128 0.000 1.053 264 V CA 1.999 64.414 62.300 0.192 0.000 1.027 264 V CB -0.473 31.451 31.823 0.168 0.000 0.646 264 V HN 0.453 nan 8.190 nan 0.000 0.447 265 D N -1.271 119.187 120.400 0.096 0.000 2.144 265 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 265 D C 1.832 178.183 176.300 0.085 0.000 0.978 265 D CA 1.109 55.166 54.000 0.096 0.000 0.833 265 D CB -0.327 40.543 40.800 0.117 0.000 0.961 265 D HN 0.629 nan 8.370 nan 0.000 0.470 266 W N 0.810 122.013 121.300 -0.162 0.000 2.335 266 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 266 W C 1.514 177.980 176.519 -0.090 0.000 1.213 266 W CA 0.954 58.170 57.345 -0.216 0.000 1.274 266 W CB -0.359 28.811 29.460 -0.484 0.000 1.148 266 W HN -0.085 nan 8.180 nan 0.000 0.498 267 F N 0.853 120.860 119.950 0.094 0.000 2.259 267 F HA 0.004 4.531 4.527 0.000 0.000 0.298 267 F C 2.692 178.464 175.800 -0.048 0.000 1.088 267 F CA 1.321 59.324 58.000 0.006 0.000 1.358 267 F CB -1.639 37.388 39.000 0.045 0.000 1.040 267 F HN -0.113 nan 8.300 nan 0.000 0.505 268 A N -0.119 122.793 122.820 0.153 0.000 1.933 268 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 268 A C 2.140 179.721 177.584 -0.006 0.000 1.175 268 A CA 1.587 53.662 52.037 0.063 0.000 0.628 268 A CB -0.572 18.460 19.000 0.053 0.000 0.814 268 A HN 0.191 nan 8.150 nan 0.000 0.444 269 E N 0.222 120.384 120.200 -0.064 0.000 2.118 269 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 269 E C 1.970 178.486 176.600 -0.139 0.000 0.992 269 E CA 1.450 57.765 56.400 -0.141 0.000 0.804 269 E CB -0.328 29.200 29.700 -0.287 0.000 0.741 269 E HN 0.779 nan 8.360 nan 0.000 0.458 270 Q N -1.317 118.411 119.800 -0.121 0.000 2.403 270 Q HA 0.198 4.538 4.340 -0.000 0.000 0.203 270 Q C 0.531 176.509 176.000 -0.036 0.000 0.932 270 Q CA 0.439 56.197 55.803 -0.074 0.000 0.945 270 Q CB 0.649 29.371 28.738 -0.025 0.000 1.045 270 Q HN 0.351 nan 8.270 nan 0.000 0.511 271 G N 0.530 109.316 108.800 -0.023 0.000 2.132 271 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 271 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 271 G C -0.094 174.793 174.900 -0.022 0.000 1.000 271 G CA 0.047 45.133 45.100 -0.023 0.000 0.693 271 G HN 0.465 nan 8.290 nan 0.000 0.515 272 A N -0.208 122.610 122.820 -0.003 0.000 2.350 272 A HA 0.996 5.316 4.320 -0.000 0.000 0.324 272 A C 0.191 177.782 177.584 0.011 0.000 1.118 272 A CA 0.408 52.427 52.037 -0.030 0.000 0.783 272 A CB 1.543 20.485 19.000 -0.098 0.000 1.236 272 A HN 1.464 nan 8.150 nan 0.000 0.457 273 T N -0.564 113.977 114.554 -0.022 0.000 2.893 273 T HA 0.574 4.924 4.350 -0.000 0.000 0.293 273 T C -0.479 174.181 174.700 -0.067 0.000 1.027 273 T CA -0.690 61.400 62.100 -0.017 0.000 0.988 273 T CB 1.200 70.055 68.868 -0.022 0.000 1.043 273 T HN 0.581 nan 8.240 nan 0.000 0.461 274 V N 3.784 123.632 119.914 -0.110 0.000 2.521 274 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 274 V C -1.532 174.404 176.094 -0.263 0.000 1.034 274 V CA -1.444 60.709 62.300 -0.246 0.000 1.045 274 V CB 0.299 31.819 31.823 -0.505 0.000 0.974 274 V HN 0.808 nan 8.190 nan 0.000 0.480 275 P HA 0.214 nan 4.420 nan 0.000 0.225 275 P C -0.142 177.059 177.300 -0.165 0.000 1.768 275 P CA 0.027 63.060 63.100 -0.111 0.000 0.943 275 P CB -0.240 31.483 31.700 0.038 0.000 1.936 276 I N 0.944 121.339 120.570 -0.292 0.000 2.421 276 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 276 I C 1.031 177.162 176.117 0.023 0.000 1.089 276 I CA -0.114 61.063 61.300 -0.204 0.000 1.354 276 I CB 0.211 38.118 38.000 -0.155 0.000 1.413 276 I HN 0.054 nan 8.210 nan 0.000 0.513 277 Q N 4.300 124.180 119.800 0.132 0.000 2.221 277 Q HA 0.229 4.569 4.340 -0.000 0.000 0.242 277 Q C -0.776 175.278 176.000 0.090 0.000 0.940 277 Q CA -1.002 54.861 55.803 0.099 0.000 0.896 277 Q CB 1.188 29.991 28.738 0.108 0.000 1.226 277 Q HN 0.450 nan 8.270 nan 0.000 0.463 278 D N 0.173 120.609 120.400 0.061 0.000 2.493 278 D HA 0.190 4.830 4.640 -0.000 0.000 0.240 278 D C 0.994 177.327 176.300 0.055 0.000 1.142 278 D CA 1.686 55.717 54.000 0.051 0.000 0.872 278 D CB 0.520 41.342 40.800 0.036 0.000 1.173 278 D HN 0.790 nan 8.370 nan 0.000 0.467 279 G N 2.456 111.287 108.800 0.052 0.000 2.241 279 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 279 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 279 G C 1.107 176.042 174.900 0.058 0.000 0.998 279 G CA 0.344 45.472 45.100 0.046 0.000 0.621 279 G HN 0.499 nan 8.290 nan 0.000 0.519 280 D N 0.388 120.843 120.400 0.093 0.000 2.097 280 D HA -0.035 4.605 4.640 -0.000 0.000 0.195 280 D C 2.668 179.023 176.300 0.092 0.000 0.989 280 D CA 1.514 55.587 54.000 0.123 0.000 0.827 280 D CB -0.178 40.786 40.800 0.273 0.000 0.966 280 D HN 0.352 nan 8.370 nan 0.000 0.456 281 M N 0.689 120.344 119.600 0.092 0.000 2.229 281 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 281 M C 1.357 177.661 176.300 0.007 0.000 1.063 281 M CA 1.032 56.356 55.300 0.039 0.000 1.114 281 M CB -0.765 31.856 32.600 0.036 0.000 1.387 281 M HN -0.025 nan 8.290 nan 0.000 0.420 282 D N 0.533 120.944 120.400 0.018 0.000 2.117 282 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 282 D C 2.190 178.491 176.300 0.001 0.000 0.987 282 D CA 1.117 55.122 54.000 0.008 0.000 0.829 282 D CB -0.136 40.672 40.800 0.014 0.000 0.961 282 D HN 0.351 nan 8.370 nan 0.000 0.460 283 I N 0.774 121.349 120.570 0.008 0.000 2.226 283 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 283 I C 2.293 178.407 176.117 -0.005 0.000 1.100 283 I CA 0.804 62.105 61.300 0.003 0.000 1.374 283 I CB -0.145 37.863 38.000 0.013 0.000 1.057 283 I HN -0.054 nan 8.210 nan 0.000 0.413 284 I N 0.596 121.160 120.570 -0.009 0.000 2.493 284 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 284 I C 2.273 178.370 176.117 -0.033 0.000 1.160 284 I CA 1.218 62.511 61.300 -0.012 0.000 1.445 284 I CB -0.648 37.310 38.000 -0.070 0.000 1.086 284 I HN 0.237 nan 8.210 nan 0.000 0.433 285 G N 0.383 109.153 108.800 -0.049 0.000 2.956 285 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.207 285 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.207 285 G C 0.458 175.319 174.900 -0.066 0.000 1.162 285 G CA -0.223 44.834 45.100 -0.070 0.000 0.796 285 G HN 0.219 nan 8.290 nan 0.000 0.527 286 E N 1.721 121.893 120.200 -0.048 0.000 2.694 286 E HA 0.109 4.459 4.350 -0.000 0.000 0.250 286 E C -2.058 174.500 176.600 -0.070 0.000 0.963 286 E CA -1.444 54.925 56.400 -0.051 0.000 0.949 286 E CB 0.369 30.031 29.700 -0.064 0.000 0.911 286 E HN 0.068 nan 8.360 nan 0.000 0.500 287 P HA 0.042 nan 4.420 nan 0.000 0.263 287 P C -0.660 176.610 177.300 -0.050 0.000 1.195 287 P CA 0.409 63.477 63.100 -0.054 0.000 0.762 287 P CB 0.171 31.865 31.700 -0.010 0.000 0.799 288 I N -0.667 119.868 120.570 -0.059 0.000 2.863 288 I HA 0.470 4.640 4.170 -0.000 0.000 0.311 288 I C 0.307 176.456 176.117 0.052 0.000 1.026 288 I CA -0.769 60.523 61.300 -0.014 0.000 1.077 288 I CB 1.978 39.988 38.000 0.017 0.000 1.262 288 I HN 0.038 nan 8.210 nan 0.000 0.461 289 D N 2.719 123.154 120.400 0.059 0.000 2.271 289 D HA 0.107 4.747 4.640 -0.000 0.000 0.206 289 D C 0.554 176.960 176.300 0.176 0.000 0.967 289 D CA 1.275 55.336 54.000 0.102 0.000 0.867 289 D CB 0.475 41.319 40.800 0.073 0.000 0.960 289 D HN 0.606 nan 8.370 nan 0.000 0.509 290 M N -0.146 119.580 119.600 0.209 0.000 3.012 290 M HA 0.352 4.832 4.480 -0.000 0.000 0.272 290 M C -2.020 174.453 176.300 0.288 0.000 1.187 290 M CA -0.966 54.510 55.300 0.293 0.000 0.813 290 M CB 1.993 34.850 32.600 0.430 0.000 1.626 290 M HN -0.133 nan 8.290 nan 0.000 0.507 291 I N -0.694 120.064 120.570 0.312 0.000 2.785 291 I HA 0.954 5.124 4.170 -0.000 0.000 0.302 291 I C -0.018 176.279 176.117 0.300 0.000 1.069 291 I CA -0.839 60.625 61.300 0.273 0.000 1.045 291 I CB 2.309 40.456 38.000 0.245 0.000 1.236 291 I HN 0.819 nan 8.210 nan 0.000 0.429 292 G N 4.278 113.221 108.800 0.239 0.000 2.412 292 G HA2 0.647 4.607 3.960 -0.000 0.000 0.318 292 G HA3 0.647 4.607 3.960 -0.000 0.000 0.318 292 G C -0.894 174.108 174.900 0.170 0.000 1.146 292 G CA -0.469 44.746 45.100 0.192 0.000 0.882 292 G HN 0.399 nan 8.290 nan 0.000 0.501 293 I N 1.503 122.168 120.570 0.157 0.000 2.447 293 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 293 I C -1.035 175.178 176.117 0.159 0.000 1.023 293 I CA -1.797 59.607 61.300 0.173 0.000 1.083 293 I CB 1.651 39.754 38.000 0.171 0.000 1.245 293 I HN 0.278 nan 8.210 nan 0.000 0.434 294 N N 6.676 125.484 118.700 0.181 0.000 2.457 294 N HA 0.278 5.018 4.740 -0.000 0.000 0.250 294 N C -1.193 174.445 175.510 0.213 0.000 0.982 294 N CA -0.264 52.886 53.050 0.167 0.000 0.941 294 N CB 1.267 39.872 38.487 0.196 0.000 1.120 294 N HN 0.434 nan 8.380 nan 0.000 0.505 295 Y N 2.015 122.299 120.300 -0.027 0.000 2.361 295 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 295 Y C -0.682 175.128 175.900 -0.150 0.000 0.965 295 Y CA -0.593 57.523 58.100 0.026 0.000 1.091 295 Y CB 0.886 39.400 38.460 0.091 0.000 1.182 295 Y HN 0.489 nan 8.280 nan 0.000 0.450 296 Y N 1.714 121.656 120.300 -0.597 0.000 2.585 296 Y HA 0.412 4.962 4.550 -0.000 0.000 0.272 296 Y C 0.830 176.556 175.900 -0.289 0.000 1.119 296 Y CA 0.295 58.277 58.100 -0.196 0.000 1.255 296 Y CB 1.103 39.588 38.460 0.041 0.000 1.284 296 Y HN 0.511 nan 8.280 nan 0.000 0.499 297 S N -0.412 114.899 115.700 -0.648 0.000 2.643 297 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 297 S C -1.691 172.837 174.600 -0.120 0.000 1.166 297 S CA -0.664 57.427 58.200 -0.182 0.000 0.815 297 S CB 1.372 64.520 63.200 -0.086 0.000 1.139 297 S HN 0.078 nan 8.310 nan 0.000 0.472 298 M N 2.210 121.881 119.600 0.119 0.000 2.531 298 M HA 0.592 5.071 4.480 -0.000 0.000 0.286 298 M C -1.471 174.882 176.300 0.089 0.000 1.232 298 M CA -0.378 55.052 55.300 0.217 0.000 0.877 298 M CB 2.129 34.950 32.600 0.368 0.000 1.726 298 M HN 0.858 nan 8.290 nan 0.000 0.463 299 S N 1.538 117.254 115.700 0.026 0.000 2.618 299 S HA 0.795 5.265 4.470 -0.000 0.000 0.277 299 S C -1.467 173.114 174.600 -0.031 0.000 1.138 299 S CA -0.774 57.417 58.200 -0.014 0.000 0.844 299 S CB 1.982 65.138 63.200 -0.075 0.000 1.127 299 S HN 0.459 nan 8.310 nan 0.000 0.474 300 V N 2.586 122.500 119.914 -0.000 0.000 2.370 300 V HA 0.549 4.669 4.120 -0.000 0.000 0.283 300 V C -0.667 175.423 176.094 -0.006 0.000 1.023 300 V CA -0.562 61.749 62.300 0.019 0.000 0.857 300 V CB 0.766 32.657 31.823 0.113 0.000 0.985 300 V HN 0.886 nan 8.190 nan 0.000 0.443 301 N N 3.352 122.032 118.700 -0.034 0.000 2.328 301 N HA 0.780 5.520 4.740 -0.000 0.000 0.299 301 N C -0.626 174.874 175.510 -0.018 0.000 1.179 301 N CA -0.925 52.087 53.050 -0.063 0.000 0.793 301 N CB 2.060 40.476 38.487 -0.118 0.000 1.366 301 N HN 0.793 nan 8.380 nan 0.000 0.493 302 R N 0.048 120.523 120.500 -0.043 0.000 2.795 302 R HA 0.499 4.839 4.340 -0.000 0.000 0.275 302 R C -1.121 175.182 176.300 0.004 0.000 0.981 302 R CA -0.751 55.351 56.100 0.003 0.000 0.917 302 R CB 0.790 31.071 30.300 -0.032 0.000 1.202 302 R HN 0.353 nan 8.270 nan 0.000 0.469 303 F N 2.905 122.824 119.950 -0.053 0.000 2.623 303 F HA 0.177 4.704 4.527 -0.000 0.000 0.383 303 F C -0.654 175.131 175.800 -0.025 0.000 1.077 303 F CA 0.501 58.475 58.000 -0.043 0.000 1.268 303 F CB 0.428 39.415 39.000 -0.023 0.000 1.053 303 F HN 0.739 nan 8.300 nan 0.000 0.571 304 N N 7.859 126.002 118.700 -0.928 0.000 2.572 304 N HA 0.269 5.009 4.740 -0.000 0.000 0.287 304 N C -2.437 172.656 175.510 -0.696 0.000 1.136 304 N CA -1.856 50.695 53.050 -0.832 0.000 0.900 304 N CB 2.048 40.316 38.487 -0.366 0.000 1.484 304 N HN 0.230 nan 8.380 nan 0.000 0.526 305 P HA -0.049 nan 4.420 nan 0.000 0.228 305 P C 0.120 177.384 177.300 -0.061 0.000 1.151 305 P CA 1.112 64.101 63.100 -0.184 0.000 0.770 305 P CB 0.560 32.242 31.700 -0.029 0.000 0.786 306 E N -0.524 119.608 120.200 -0.114 0.000 2.476 306 E HA 0.165 4.515 4.350 -0.000 0.000 0.199 306 E C 0.920 177.505 176.600 -0.025 0.000 1.021 306 E CA -0.031 56.342 56.400 -0.047 0.000 0.907 306 E CB 0.282 29.947 29.700 -0.058 0.000 0.974 306 E HN 0.154 nan 8.360 nan 0.000 0.489 307 A N 1.808 124.597 122.820 -0.052 0.000 3.118 307 A HA 0.499 4.819 4.320 -0.000 0.000 0.256 307 A C 0.860 178.459 177.584 0.026 0.000 1.667 307 A CA 0.507 52.523 52.037 -0.034 0.000 1.338 307 A CB -0.823 18.123 19.000 -0.090 0.000 1.127 307 A HN 0.185 nan 8.150 nan 0.000 0.634 308 G N -0.010 108.841 108.800 0.084 0.000 2.782 308 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.228 308 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.228 308 G C 0.312 175.365 174.900 0.254 0.000 1.372 308 G CA 0.071 45.279 45.100 0.180 0.000 0.862 308 G HN 1.593 nan 8.290 nan 0.000 0.547 309 F N -1.649 118.390 119.950 0.149 0.000 2.546 309 F HA 0.367 4.894 4.527 0.000 0.000 0.298 309 F C 1.923 177.987 175.800 0.439 0.000 1.120 309 F CA 1.236 59.377 58.000 0.235 0.000 1.456 309 F CB -0.251 38.861 39.000 0.187 0.000 1.088 309 F HN 0.274 nan 8.300 nan 0.000 0.572 310 L N 0.533 121.603 121.223 -0.254 0.000 2.585 310 L HA 0.217 4.557 4.340 -0.000 0.000 0.226 310 L C 0.721 177.564 176.870 -0.046 0.000 1.113 310 L CA 0.213 54.881 54.840 -0.287 0.000 0.876 310 L CB -1.347 40.332 42.059 -0.634 0.000 1.072 310 L HN 0.300 nan 8.230 nan 0.000 0.468 311 Q N -0.125 119.747 119.800 0.120 0.000 2.452 311 Q HA -0.213 4.127 4.340 -0.000 0.000 0.318 311 Q C 0.053 176.068 176.000 0.025 0.000 1.386 311 Q CA 0.798 56.684 55.803 0.139 0.000 0.872 311 Q CB -1.615 27.397 28.738 0.457 0.000 1.151 311 Q HN 0.294 nan 8.270 nan 0.000 0.417 312 S N 0.069 115.726 115.700 -0.071 0.000 2.775 312 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 312 S C -1.073 173.461 174.600 -0.110 0.000 1.156 312 S CA -0.725 57.415 58.200 -0.100 0.000 1.081 312 S CB 1.389 64.489 63.200 -0.168 0.000 1.054 312 S HN 0.350 nan 8.310 nan 0.000 0.482 313 E N 3.403 123.535 120.200 -0.113 0.000 2.175 313 E HA 0.285 4.635 4.350 -0.000 0.000 0.278 313 E C -0.570 175.967 176.600 -0.106 0.000 0.969 313 E CA -0.450 55.884 56.400 -0.109 0.000 0.796 313 E CB 1.035 30.656 29.700 -0.131 0.000 1.104 313 E HN 0.724 nan 8.360 nan 0.000 0.395 314 E N 4.689 124.835 120.200 -0.090 0.000 2.283 314 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 314 E C -0.453 176.100 176.600 -0.078 0.000 1.027 314 E CA -0.762 55.589 56.400 -0.080 0.000 0.843 314 E CB 0.742 30.401 29.700 -0.067 0.000 1.062 314 E HN 0.423 nan 8.360 nan 0.000 0.401 315 I N 4.027 124.550 120.570 -0.077 0.000 2.342 315 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 315 I C 0.483 176.585 176.117 -0.026 0.000 1.010 315 I CA -0.329 60.914 61.300 -0.095 0.000 1.308 315 I CB 0.611 38.519 38.000 -0.153 0.000 1.400 315 I HN 0.605 nan 8.210 nan 0.000 0.488 316 N N 6.391 125.078 118.700 -0.021 0.000 2.406 316 N HA 0.030 4.770 4.740 -0.000 0.000 0.274 316 N C 0.847 176.376 175.510 0.032 0.000 1.249 316 N CA -0.370 52.689 53.050 0.015 0.000 0.951 316 N CB 0.550 39.046 38.487 0.014 0.000 1.241 316 N HN 0.421 nan 8.380 nan 0.000 0.485 317 M N 2.257 121.892 119.600 0.057 0.000 2.561 317 M HA 0.104 4.584 4.480 -0.000 0.000 0.238 317 M C 1.491 177.833 176.300 0.070 0.000 1.131 317 M CA 0.338 55.686 55.300 0.080 0.000 1.046 317 M CB -0.768 31.889 32.600 0.095 0.000 1.532 317 M HN 0.813 nan 8.290 nan 0.000 0.497 318 G N 0.840 109.676 108.800 0.060 0.000 2.176 318 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 318 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 318 G C 0.261 175.197 174.900 0.060 0.000 0.979 318 G CA -0.236 44.896 45.100 0.054 0.000 0.641 318 G HN 0.412 nan 8.290 nan 0.000 0.530 319 L N 1.172 122.438 121.223 0.071 0.000 2.483 319 L HA 0.235 4.575 4.340 -0.000 0.000 0.276 319 L C -1.282 175.638 176.870 0.083 0.000 1.213 319 L CA -1.297 53.591 54.840 0.080 0.000 0.843 319 L CB -0.147 41.971 42.059 0.099 0.000 1.107 319 L HN -0.028 nan 8.230 nan 0.000 0.487 320 P HA 0.014 nan 4.420 nan 0.000 0.262 320 P C -0.621 176.745 177.300 0.111 0.000 1.182 320 P CA -0.025 63.124 63.100 0.082 0.000 0.761 320 P CB 0.492 32.237 31.700 0.075 0.000 0.795 321 V N 0.155 120.126 119.914 0.095 0.000 3.019 321 V HA 0.733 4.853 4.120 -0.000 0.000 0.317 321 V C 0.432 176.564 176.094 0.064 0.000 1.094 321 V CA -0.750 61.618 62.300 0.113 0.000 1.000 321 V CB 1.334 33.219 31.823 0.103 0.000 1.060 321 V HN 0.640 nan 8.190 nan 0.000 0.443 322 T N -1.070 113.511 114.554 0.045 0.000 2.698 322 T HA 0.189 4.539 4.350 -0.000 0.000 0.295 322 T C 0.555 175.159 174.700 -0.160 0.000 1.007 322 T CA 0.333 62.383 62.100 -0.084 0.000 0.980 322 T CB 0.282 69.035 68.868 -0.190 0.000 1.036 322 T HN 0.728 nan 8.240 nan 0.000 0.526 323 D N -0.555 119.704 120.400 -0.234 0.000 2.348 323 D HA 0.061 4.701 4.640 -0.000 0.000 0.216 323 D C 1.498 177.634 176.300 -0.274 0.000 0.970 323 D CA 0.370 54.239 54.000 -0.217 0.000 0.889 323 D CB -0.175 40.502 40.800 -0.205 0.000 0.912 323 D HN 0.559 nan 8.370 nan 0.000 0.524 324 I N -0.729 119.581 120.570 -0.434 0.000 3.728 324 I HA 0.084 4.254 4.170 -0.000 0.000 0.307 324 I C 0.942 176.837 176.117 -0.370 0.000 1.276 324 I CA 0.465 61.471 61.300 -0.490 0.000 1.285 324 I CB 0.313 37.795 38.000 -0.862 0.000 1.038 324 I HN 0.096 nan 8.210 nan 0.000 0.445 325 G N 0.124 108.777 108.800 -0.246 0.000 2.131 325 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 325 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 325 G C -0.492 174.551 174.900 0.238 0.000 1.000 325 G CA -0.456 44.645 45.100 0.002 0.000 0.680 325 G HN 0.193 nan 8.290 nan 0.000 0.514 326 W N 0.930 122.261 121.300 0.052 0.000 2.433 326 W HA 0.548 5.208 4.660 -0.000 0.000 0.315 326 W C -1.908 174.676 176.519 0.109 0.000 1.087 326 W CA -3.487 53.906 57.345 0.081 0.000 1.205 326 W CB 0.684 30.207 29.460 0.105 0.000 1.288 326 W HN 0.027 nan 8.180 nan 0.000 0.504 327 P HA 0.020 nan 4.420 nan 0.000 0.268 327 P C -0.311 177.181 177.300 0.321 0.000 1.204 327 P CA 0.089 63.341 63.100 0.254 0.000 0.768 327 P CB 1.482 33.292 31.700 0.185 0.000 0.842 328 V N 2.450 122.553 119.914 0.314 0.000 2.368 328 V HA 0.360 4.480 4.120 -0.000 0.000 0.266 328 V C -0.198 176.045 176.094 0.248 0.000 1.045 328 V CA -0.103 62.420 62.300 0.371 0.000 0.899 328 V CB 0.079 32.164 31.823 0.438 0.000 1.006 328 V HN 0.630 nan 8.190 nan 0.000 0.470 329 E N 3.942 124.306 120.200 0.273 0.000 2.502 329 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 329 E C 0.780 177.498 176.600 0.196 0.000 0.974 329 E CA 0.302 56.811 56.400 0.182 0.000 0.795 329 E CB 1.633 31.446 29.700 0.189 0.000 1.385 329 E HN 0.965 nan 8.360 nan 0.000 0.400 330 S N 4.142 119.805 115.700 -0.061 0.000 2.453 330 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 330 S C 1.833 176.339 174.600 -0.157 0.000 1.005 330 S CA 0.660 58.659 58.200 -0.334 0.000 0.949 330 S CB -0.240 62.358 63.200 -1.004 0.000 0.774 330 S HN 0.663 nan 8.310 nan 0.000 0.510 331 R N 1.539 121.999 120.500 -0.067 0.000 2.139 331 R HA -0.037 4.303 4.340 -0.000 0.000 0.243 331 R C 2.267 178.549 176.300 -0.031 0.000 1.145 331 R CA 1.577 57.661 56.100 -0.026 0.000 0.976 331 R CB -1.631 28.680 30.300 0.020 0.000 0.866 331 R HN 0.437 nan 8.270 nan 0.000 0.449 332 G N 1.962 110.780 108.800 0.030 0.000 2.475 332 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 332 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 332 G C 1.453 176.032 174.900 -0.535 0.000 1.125 332 G CA 0.638 45.721 45.100 -0.029 0.000 0.755 332 G HN 0.249 nan 8.290 nan 0.000 0.565 333 L N -0.950 119.782 121.223 -0.819 0.000 2.005 333 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 333 L C 2.551 179.206 176.870 -0.359 0.000 1.072 333 L CA 1.837 56.190 54.840 -0.812 0.000 0.744 333 L CB -0.497 41.208 42.059 -0.589 0.000 0.895 333 L HN 0.357 nan 8.230 nan 0.000 0.433 334 Y N 1.214 121.326 120.300 -0.314 0.000 2.114 334 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 334 Y C 2.636 178.413 175.900 -0.204 0.000 1.165 334 Y CA 2.087 60.082 58.100 -0.176 0.000 1.148 334 Y CB -0.125 38.268 38.460 -0.112 0.000 0.972 334 Y HN 0.249 nan 8.280 nan 0.000 0.504 335 E N -0.644 119.328 120.200 -0.380 0.000 2.047 335 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 335 E C 2.441 178.405 176.600 -1.060 0.000 0.987 335 E CA 1.378 57.355 56.400 -0.706 0.000 0.799 335 E CB -0.921 28.233 29.700 -0.910 0.000 0.752 335 E HN 0.434 nan 8.360 nan 0.000 0.449 336 V N 1.188 120.430 119.914 -1.121 0.000 2.548 336 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 336 V C 2.282 178.223 176.094 -0.254 0.000 1.055 336 V CA 0.948 62.827 62.300 -0.701 0.000 1.065 336 V CB -0.241 31.409 31.823 -0.288 0.000 0.681 336 V HN 0.167 nan 8.190 nan 0.000 0.462 337 L N -0.898 120.146 121.223 -0.298 0.000 2.056 337 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 337 L C 2.428 179.100 176.870 -0.331 0.000 1.078 337 L CA 1.953 56.643 54.840 -0.250 0.000 0.749 337 L CB -0.700 41.195 42.059 -0.273 0.000 0.901 337 L HN 0.400 nan 8.230 nan 0.000 0.433 338 H N -2.021 116.830 119.070 -0.364 0.000 2.389 338 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 338 H C 1.951 177.169 175.328 -0.184 0.000 1.081 338 H CA 1.931 57.787 56.048 -0.321 0.000 1.345 338 H CB -0.060 29.434 29.762 -0.446 0.000 1.393 338 H HN 0.241 nan 8.280 nan 0.000 0.520 339 Y N 1.073 121.256 120.300 -0.194 0.000 2.114 339 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 339 Y C 1.805 177.651 175.900 -0.089 0.000 1.165 339 Y CA 1.526 59.572 58.100 -0.089 0.000 1.148 339 Y CB -0.450 37.985 38.460 -0.041 0.000 0.972 339 Y HN 0.126 nan 8.280 nan 0.000 0.504 340 L N 0.503 121.697 121.223 -0.048 0.000 2.551 340 L HA -0.155 4.185 4.340 -0.000 0.000 0.228 340 L C 1.899 178.649 176.870 -0.199 0.000 1.153 340 L CA 0.366 55.160 54.840 -0.076 0.000 0.851 340 L CB -0.472 41.650 42.059 0.105 0.000 0.959 340 L HN 0.243 nan 8.230 nan 0.000 0.451 341 Q N 0.916 120.577 119.800 -0.231 0.000 2.500 341 Q HA -0.164 4.176 4.340 -0.000 0.000 0.213 341 Q C 1.965 177.794 176.000 -0.285 0.000 0.974 341 Q CA 0.826 56.494 55.803 -0.225 0.000 0.918 341 Q CB -0.238 28.384 28.738 -0.192 0.000 0.980 341 Q HN 0.651 nan 8.270 nan 0.000 0.505 342 K N -0.963 119.164 120.400 -0.455 0.000 2.280 342 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 342 K C 0.645 176.871 176.600 -0.622 0.000 1.047 342 K CA 1.143 57.086 56.287 -0.574 0.000 0.942 342 K CB -0.226 31.785 32.500 -0.816 0.000 0.739 342 K HN 0.139 nan 8.250 nan 0.000 0.457 343 Y N 1.365 121.510 120.300 -0.257 0.000 2.461 343 Y HA 0.291 4.841 4.550 0.000 0.000 0.277 343 Y C 1.036 176.753 175.900 -0.304 0.000 1.182 343 Y CA 0.139 58.028 58.100 -0.351 0.000 1.276 343 Y CB 0.350 38.375 38.460 -0.726 0.000 1.087 343 Y HN 0.387 nan 8.280 nan 0.000 0.519 344 G N 0.681 109.407 108.800 -0.124 0.000 2.619 344 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 344 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 344 G C -0.696 174.156 174.900 -0.080 0.000 1.256 344 G CA -0.963 44.093 45.100 -0.072 0.000 0.826 344 G HN 0.156 nan 8.290 nan 0.000 0.619 345 N N 0.867 119.539 118.700 -0.047 0.000 3.103 345 N HA 0.201 4.941 4.740 -0.000 0.000 0.305 345 N C 1.233 176.796 175.510 0.089 0.000 1.232 345 N CA 0.137 53.156 53.050 -0.053 0.000 1.190 345 N CB -0.880 37.533 38.487 -0.123 0.000 1.461 345 N HN 0.768 nan 8.380 nan 0.000 0.538 346 I N -2.149 118.447 120.570 0.042 0.000 2.945 346 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 346 I C -0.056 176.145 176.117 0.139 0.000 1.093 346 I CA -0.674 60.686 61.300 0.100 0.000 1.336 346 I CB 0.567 38.593 38.000 0.042 0.000 1.435 346 I HN -0.048 nan 8.210 nan 0.000 0.593 347 D N 4.481 124.976 120.400 0.158 0.000 2.390 347 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 347 D C -0.302 176.082 176.300 0.140 0.000 1.144 347 D CA 0.431 54.509 54.000 0.130 0.000 0.880 347 D CB 1.021 41.911 40.800 0.150 0.000 1.182 347 D HN 0.382 nan 8.370 nan 0.000 0.451 348 I N 2.705 123.295 120.570 0.034 0.000 2.499 348 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 348 I C -0.956 175.121 176.117 -0.066 0.000 1.048 348 I CA -0.973 60.373 61.300 0.076 0.000 1.062 348 I CB 1.228 39.264 38.000 0.059 0.000 1.238 348 I HN 0.163 nan 8.210 nan 0.000 0.426 349 Y N 5.412 125.751 120.300 0.065 0.000 2.360 349 Y HA 0.409 4.959 4.550 0.000 0.000 0.337 349 Y C 0.348 176.243 175.900 -0.008 0.000 1.039 349 Y CA -1.140 56.950 58.100 -0.018 0.000 1.109 349 Y CB 1.293 39.678 38.460 -0.124 0.000 1.201 349 Y HN 0.269 nan 8.280 nan 0.000 0.458 350 I N 3.626 124.281 120.570 0.140 0.000 2.372 350 I HA 0.015 4.185 4.170 -0.000 0.000 0.298 350 I C 1.149 177.253 176.117 -0.022 0.000 1.137 350 I CA 0.101 61.468 61.300 0.111 0.000 1.314 350 I CB -0.561 37.579 38.000 0.233 0.000 1.444 350 I HN 0.766 nan 8.210 nan 0.000 0.541 351 T N 1.765 116.302 114.554 -0.028 0.000 3.065 351 T HA 0.230 4.580 4.350 -0.000 0.000 0.252 351 T C 0.575 175.256 174.700 -0.032 0.000 1.099 351 T CA 0.108 62.138 62.100 -0.116 0.000 1.063 351 T CB 0.328 69.121 68.868 -0.125 0.000 0.948 351 T HN 0.560 nan 8.240 nan 0.000 0.506 352 E N 1.070 121.262 120.200 -0.014 0.000 2.304 352 E HA 0.448 4.798 4.350 -0.000 0.000 0.277 352 E C -1.461 175.034 176.600 -0.176 0.000 0.898 352 E CA -0.741 55.668 56.400 0.015 0.000 0.764 352 E CB 1.830 31.587 29.700 0.095 0.000 1.216 352 E HN 0.230 nan 8.360 nan 0.000 0.419 353 N N 2.008 120.586 118.700 -0.204 0.000 2.600 353 N HA 0.457 5.197 4.740 -0.000 0.000 0.272 353 N C -1.259 174.282 175.510 0.050 0.000 1.095 353 N CA -0.140 52.771 53.050 -0.232 0.000 0.993 353 N CB 1.956 40.502 38.487 0.099 0.000 1.603 353 N HN 0.670 nan 8.380 nan 0.000 0.526 354 G N 1.208 110.061 108.800 0.087 0.000 2.500 354 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 354 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 354 G C -2.034 172.776 174.900 -0.150 0.000 1.242 354 G CA -0.015 45.190 45.100 0.174 0.000 0.859 354 G HN 0.716 nan 8.290 nan 0.000 0.481 355 A N -1.501 121.202 122.820 -0.195 0.000 2.488 355 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 355 A C -0.564 176.504 177.584 -0.859 0.000 1.044 355 A CA -0.092 51.604 52.037 -0.569 0.000 0.693 355 A CB 1.230 19.758 19.000 -0.787 0.000 1.272 355 A HN 1.966 nan 8.150 nan 0.000 0.402 356 C N 4.631 123.117 119.300 -1.356 0.000 2.520 356 C HA 0.598 5.058 4.460 -0.000 0.000 0.369 356 C C -0.522 174.114 174.990 -0.589 0.000 1.244 356 C CA -0.149 58.098 59.018 -1.284 0.000 1.677 356 C CB -2.185 24.796 27.740 -1.266 0.000 2.324 356 C HN 0.487 nan 8.230 nan 0.000 0.557 357 I N 7.408 127.740 120.570 -0.397 0.000 2.468 357 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 357 I C 0.189 176.223 176.117 -0.138 0.000 1.039 357 I CA -0.058 61.115 61.300 -0.211 0.000 1.074 357 I CB 1.549 39.465 38.000 -0.141 0.000 1.228 357 I HN 0.606 nan 8.210 nan 0.000 0.436 358 N N 3.324 121.964 118.700 -0.100 0.000 2.276 358 N HA 0.057 4.797 4.740 -0.000 0.000 0.212 358 N C -0.335 175.179 175.510 0.007 0.000 1.127 358 N CA -0.155 52.869 53.050 -0.044 0.000 0.834 358 N CB 0.227 38.682 38.487 -0.052 0.000 1.014 358 N HN 0.481 nan 8.380 nan 0.000 0.491 359 D N 1.158 121.557 120.400 -0.001 0.000 2.419 359 D HA 0.041 4.681 4.640 -0.000 0.000 0.236 359 D C 0.750 177.065 176.300 0.026 0.000 1.165 359 D CA 0.872 54.874 54.000 0.004 0.000 0.882 359 D CB 1.245 42.042 40.800 -0.006 0.000 1.201 359 D HN 0.110 nan 8.370 nan 0.000 0.443 360 E N -0.321 119.859 120.200 -0.033 0.000 2.404 360 E HA 0.376 4.725 4.350 -0.000 0.000 0.264 360 E C -0.717 175.736 176.600 -0.246 0.000 0.946 360 E CA -1.007 55.309 56.400 -0.139 0.000 0.806 360 E CB 1.577 31.246 29.700 -0.052 0.000 1.334 360 E HN 0.050 nan 8.360 nan 0.000 0.429 361 V N 1.642 121.304 119.914 -0.419 0.000 2.439 361 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 361 V C -0.119 175.887 176.094 -0.147 0.000 1.040 361 V CA -0.090 62.036 62.300 -0.291 0.000 1.002 361 V CB 0.522 32.148 31.823 -0.329 0.000 1.000 361 V HN 0.267 nan 8.190 nan 0.000 0.477 362 V N 5.490 125.346 119.914 -0.098 0.000 2.443 362 V HA 0.462 4.582 4.120 -0.000 0.000 0.293 362 V C 0.203 176.269 176.094 -0.047 0.000 1.021 362 V CA -0.917 61.346 62.300 -0.060 0.000 0.848 362 V CB 1.510 33.307 31.823 -0.044 0.000 0.998 362 V HN 0.968 nan 8.190 nan 0.000 0.424 363 N N 3.980 122.655 118.700 -0.041 0.000 2.725 363 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 363 N C 1.197 176.685 175.510 -0.037 0.000 1.031 363 N CA 1.511 54.541 53.050 -0.034 0.000 0.720 363 N CB -1.056 37.415 38.487 -0.026 0.000 0.930 363 N HN 1.596 nan 8.380 nan 0.000 0.543 364 G N -1.171 107.601 108.800 -0.046 0.000 2.184 364 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 364 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 364 G C 0.029 174.907 174.900 -0.038 0.000 0.975 364 G CA 1.266 46.340 45.100 -0.043 0.000 0.642 364 G HN 0.909 nan 8.290 nan 0.000 0.536 365 K N -1.282 119.095 120.400 -0.039 0.000 2.480 365 K HA 0.797 5.117 4.320 -0.000 0.000 0.258 365 K C -0.967 175.610 176.600 -0.038 0.000 0.990 365 K CA -1.120 55.157 56.287 -0.016 0.000 0.857 365 K CB 2.551 35.056 32.500 0.009 0.000 1.384 365 K HN 0.261 nan 8.250 nan 0.000 0.446 366 V N 2.062 121.971 119.914 -0.008 0.000 2.293 366 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 366 V C -0.577 175.534 176.094 0.027 0.000 1.021 366 V CA -0.510 61.779 62.300 -0.019 0.000 0.815 366 V CB 0.745 32.560 31.823 -0.012 0.000 1.025 366 V HN 0.775 nan 8.190 nan 0.000 0.448 367 Q N 3.893 123.700 119.800 0.011 0.000 3.181 367 Q HA 0.126 4.466 4.340 -0.000 0.000 0.293 367 Q C 0.358 176.368 176.000 0.017 0.000 1.406 367 Q CA -0.241 55.575 55.803 0.022 0.000 1.026 367 Q CB -0.120 28.623 28.738 0.009 0.000 1.630 367 Q HN 0.837 nan 8.270 nan 0.000 0.553 368 D N -0.002 120.415 120.400 0.028 0.000 2.845 368 D HA -0.015 4.625 4.640 -0.000 0.000 0.235 368 D C -0.307 175.988 176.300 -0.008 0.000 1.158 368 D CA -0.205 53.802 54.000 0.011 0.000 0.990 368 D CB 0.438 41.250 40.800 0.020 0.000 1.094 368 D HN 0.232 nan 8.370 nan 0.000 0.486 369 D N 0.984 121.375 120.400 -0.016 0.000 2.182 369 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 369 D C 1.726 177.993 176.300 -0.055 0.000 0.986 369 D CA 0.811 54.786 54.000 -0.042 0.000 0.847 369 D CB 0.153 40.937 40.800 -0.026 0.000 0.942 369 D HN 0.391 nan 8.370 nan 0.000 0.467 370 R N 0.230 120.714 120.500 -0.027 0.000 2.148 370 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 370 R C 2.314 178.621 176.300 0.012 0.000 1.103 370 R CA 0.740 56.837 56.100 -0.005 0.000 0.983 370 R CB -0.025 30.274 30.300 -0.001 0.000 0.874 370 R HN 0.054 nan 8.270 nan 0.000 0.451 371 R N 0.901 121.390 120.500 -0.019 0.000 2.073 371 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 371 R C 1.937 178.205 176.300 -0.053 0.000 1.120 371 R CA 1.165 57.263 56.100 -0.003 0.000 0.967 371 R CB -0.155 30.138 30.300 -0.012 0.000 0.862 371 R HN 0.130 nan 8.270 nan 0.000 0.436 372 I N 0.350 120.799 120.570 -0.201 0.000 2.264 372 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 372 I C 2.463 178.251 176.117 -0.549 0.000 1.111 372 I CA 1.478 62.414 61.300 -0.606 0.000 1.382 372 I CB -0.411 37.193 38.000 -0.660 0.000 1.060 372 I HN 0.303 nan 8.210 nan 0.000 0.418 373 S N 0.221 115.781 115.700 -0.234 0.000 2.348 373 S HA -0.269 4.201 4.470 -0.000 0.000 0.221 373 S C 2.179 176.781 174.600 0.003 0.000 1.033 373 S CA 1.380 59.514 58.200 -0.111 0.000 1.010 373 S CB -0.506 62.676 63.200 -0.030 0.000 0.891 373 S HN 0.474 nan 8.310 nan 0.000 0.442 374 Y N 1.686 121.990 120.300 0.007 0.000 2.081 374 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 374 Y C 2.329 178.395 175.900 0.277 0.000 1.163 374 Y CA 2.411 60.613 58.100 0.171 0.000 1.135 374 Y CB -0.469 38.072 38.460 0.135 0.000 0.970 374 Y HN 0.297 nan 8.280 nan 0.000 0.498 375 M N -0.250 119.552 119.600 0.337 0.000 2.086 375 M HA -0.283 4.197 4.480 -0.000 0.000 0.261 375 M C 2.454 178.907 176.300 0.254 0.000 1.067 375 M CA 2.174 57.688 55.300 0.358 0.000 1.116 375 M CB -0.611 32.171 32.600 0.305 0.000 1.348 375 M HN 0.418 nan 8.290 nan 0.000 0.407 376 Q N 0.713 120.543 119.800 0.050 0.000 2.112 376 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 376 Q C 1.860 177.871 176.000 0.019 0.000 0.987 376 Q CA 1.919 57.794 55.803 0.119 0.000 0.858 376 Q CB -0.089 28.619 28.738 -0.049 0.000 0.905 376 Q HN 0.587 nan 8.270 nan 0.000 0.420 377 Q N -1.113 118.657 119.800 -0.050 0.000 2.119 377 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 377 Q C 1.730 177.555 176.000 -0.292 0.000 0.972 377 Q CA 1.622 57.310 55.803 -0.191 0.000 0.847 377 Q CB 0.016 28.598 28.738 -0.260 0.000 0.903 377 Q HN 0.613 nan 8.270 nan 0.000 0.433 378 H N -0.368 118.649 119.070 -0.088 0.000 2.482 378 H HA 0.047 4.603 4.556 0.000 0.000 0.286 378 H C 1.723 177.073 175.328 0.036 0.000 1.017 378 H CA 0.677 56.717 56.048 -0.013 0.000 1.322 378 H CB 0.192 29.997 29.762 0.073 0.000 1.426 378 H HN 0.101 nan 8.280 nan 0.000 0.546 379 L N -0.366 120.924 121.223 0.113 0.000 2.217 379 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 379 L C 1.935 178.860 176.870 0.092 0.000 1.107 379 L CA 0.390 55.314 54.840 0.140 0.000 0.783 379 L CB -0.130 42.050 42.059 0.202 0.000 0.919 379 L HN 0.190 nan 8.230 nan 0.000 0.442 380 V N -0.609 119.199 119.914 -0.177 0.000 2.343 380 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 380 V C 2.523 178.504 176.094 -0.188 0.000 1.051 380 V CA 1.428 63.444 62.300 -0.474 0.000 1.036 380 V CB -0.479 30.980 31.823 -0.606 0.000 0.654 380 V HN 0.473 nan 8.190 nan 0.000 0.451 381 Q N -0.309 119.424 119.800 -0.111 0.000 2.170 381 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 381 Q C 2.325 178.375 176.000 0.084 0.000 0.976 381 Q CA 1.427 57.217 55.803 -0.021 0.000 0.858 381 Q CB -0.673 28.037 28.738 -0.047 0.000 0.907 381 Q HN 0.587 nan 8.270 nan 0.000 0.433 382 V N 0.655 120.634 119.914 0.108 0.000 2.323 382 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 382 V C 2.427 178.556 176.094 0.057 0.000 1.041 382 V CA 1.776 64.171 62.300 0.158 0.000 1.025 382 V CB -0.813 31.188 31.823 0.295 0.000 0.656 382 V HN 0.456 nan 8.190 nan 0.000 0.451 383 H N 0.979 119.949 119.070 -0.167 0.000 2.352 383 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 383 H C 2.533 177.849 175.328 -0.019 0.000 1.097 383 H CA 2.415 58.239 56.048 -0.374 0.000 1.311 383 H CB -0.005 29.428 29.762 -0.549 0.000 1.377 383 H HN 0.284 nan 8.280 nan 0.000 0.504 384 R N -0.033 120.549 120.500 0.136 0.000 2.080 384 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 384 R C 2.666 179.094 176.300 0.213 0.000 1.137 384 R CA 2.623 58.833 56.100 0.184 0.000 0.943 384 R CB -0.356 30.003 30.300 0.098 0.000 0.846 384 R HN 0.558 nan 8.270 nan 0.000 0.431 385 T N -1.094 113.576 114.554 0.193 0.000 2.777 385 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 385 T C 2.015 176.679 174.700 -0.060 0.000 1.040 385 T CA 1.384 63.525 62.100 0.068 0.000 1.141 385 T CB -0.415 68.420 68.868 -0.055 0.000 0.868 385 T HN 0.226 nan 8.240 nan 0.000 0.444 386 I N 1.077 121.596 120.570 -0.086 0.000 2.208 386 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 386 I C 2.504 178.418 176.117 -0.338 0.000 1.097 386 I CA 1.634 62.824 61.300 -0.183 0.000 1.363 386 I CB -0.413 37.467 38.000 -0.200 0.000 1.051 386 I HN 0.294 nan 8.210 nan 0.000 0.413 387 H N -0.236 118.696 119.070 -0.230 0.000 2.547 387 H HA -0.052 4.504 4.556 -0.000 0.000 0.272 387 H C 1.222 176.522 175.328 -0.047 0.000 0.989 387 H CA 0.677 56.629 56.048 -0.161 0.000 1.214 387 H CB -0.191 29.448 29.762 -0.205 0.000 1.389 387 H HN 0.196 nan 8.280 nan 0.000 0.577 388 D N -0.623 119.791 120.400 0.024 0.000 2.349 388 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 388 D C 1.399 177.659 176.300 -0.068 0.000 1.029 388 D CA 0.863 54.891 54.000 0.047 0.000 0.879 388 D CB 0.080 41.003 40.800 0.206 0.000 0.906 388 D HN 0.554 nan 8.370 nan 0.000 0.528 389 G N 0.536 109.242 108.800 -0.158 0.000 2.141 389 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 389 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 389 G C 0.256 174.960 174.900 -0.326 0.000 0.982 389 G CA -0.167 44.809 45.100 -0.205 0.000 0.662 389 G HN 0.311 nan 8.290 nan 0.000 0.527 390 L N 0.730 121.769 121.223 -0.306 0.000 2.371 390 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 390 L C 0.626 177.326 176.870 -0.283 0.000 1.124 390 L CA -1.017 53.600 54.840 -0.371 0.000 0.816 390 L CB 0.641 42.493 42.059 -0.344 0.000 1.129 390 L HN 0.064 nan 8.230 nan 0.000 0.448 391 H N 2.618 121.630 119.070 -0.096 0.000 2.799 391 H HA 0.179 4.735 4.556 -0.000 0.000 0.225 391 H C -0.456 174.816 175.328 -0.094 0.000 1.904 391 H CA -0.163 55.838 56.048 -0.078 0.000 1.344 391 H CB -0.253 29.475 29.762 -0.056 0.000 1.744 391 H HN 0.133 nan 8.280 nan 0.000 0.542 392 V N 2.933 122.862 119.914 0.026 0.000 2.406 392 V HA 0.086 4.206 4.120 -0.000 0.000 0.272 392 V C 1.115 177.216 176.094 0.012 0.000 1.043 392 V CA -0.403 61.902 62.300 0.009 0.000 0.915 392 V CB 1.691 33.560 31.823 0.076 0.000 0.988 392 V HN 0.381 nan 8.190 nan 0.000 0.466 393 K N 2.976 123.176 120.400 -0.333 0.000 2.370 393 K HA 0.403 4.723 4.320 -0.000 0.000 0.194 393 K C 0.649 176.722 176.600 -0.878 0.000 1.070 393 K CA 0.680 56.611 56.287 -0.592 0.000 0.998 393 K CB 1.355 33.173 32.500 -1.136 0.000 0.911 393 K HN 0.827 nan 8.250 nan 0.000 0.533 394 G N -0.320 107.968 108.800 -0.853 0.000 2.488 394 G HA2 0.398 4.358 3.960 -0.000 0.000 0.301 394 G HA3 0.398 4.358 3.960 -0.000 0.000 0.301 394 G C -2.197 172.521 174.900 -0.302 0.000 1.339 394 G CA -0.616 43.806 45.100 -1.130 0.000 0.803 394 G HN -0.015 nan 8.290 nan 0.000 0.482 395 Y N -0.173 119.940 120.300 -0.312 0.000 2.358 395 Y HA 0.722 5.272 4.550 0.000 0.000 0.324 395 Y C -1.136 174.866 175.900 0.170 0.000 1.123 395 Y CA -0.890 57.257 58.100 0.078 0.000 1.067 395 Y CB 1.870 40.507 38.460 0.294 0.000 1.230 395 Y HN 0.554 nan 8.280 nan 0.000 0.429 396 M N 5.890 125.335 119.600 -0.259 0.000 2.167 396 M HA 0.661 5.141 4.480 -0.000 0.000 0.333 396 M C -0.316 175.782 176.300 -0.338 0.000 1.030 396 M CA -0.593 54.620 55.300 -0.145 0.000 0.963 396 M CB 1.824 34.351 32.600 -0.122 0.000 1.589 396 M HN 0.788 nan 8.290 nan 0.000 0.431 397 A N 3.741 126.488 122.820 -0.121 0.000 2.454 397 A HA 0.088 4.408 4.320 -0.000 0.000 0.260 397 A C -0.736 176.866 177.584 0.030 0.000 1.106 397 A CA -0.294 51.682 52.037 -0.103 0.000 0.780 397 A CB 0.141 19.050 19.000 -0.152 0.000 1.044 397 A HN 0.963 nan 8.150 nan 0.000 0.498 398 W N 3.626 124.920 121.300 -0.009 0.000 2.430 398 W HA 0.437 5.097 4.660 -0.000 0.000 0.380 398 W C -0.427 176.192 176.519 0.167 0.000 1.045 398 W CA 0.375 57.774 57.345 0.090 0.000 1.547 398 W CB 0.242 29.789 29.460 0.145 0.000 1.554 398 W HN 0.805 nan 8.180 nan 0.000 0.378 399 S N 4.522 119.915 115.700 -0.512 0.000 2.721 399 S HA -0.201 4.269 4.470 -0.000 0.000 0.544 399 S C 0.183 174.607 174.600 -0.293 0.000 0.697 399 S CA -0.386 57.362 58.200 -0.752 0.000 1.573 399 S CB -0.958 61.803 63.200 -0.731 0.000 1.130 399 S HN 0.573 nan 8.310 nan 0.000 0.465 400 L N 5.240 126.328 121.223 -0.226 0.000 2.042 400 L HA 0.306 4.646 4.340 -0.000 0.000 0.210 400 L C 0.338 177.176 176.870 -0.052 0.000 1.076 400 L CA 2.157 56.974 54.840 -0.039 0.000 0.749 400 L CB -0.042 42.045 42.059 0.046 0.000 0.893 400 L HN 0.679 nan 8.230 nan 0.000 0.432 401 L N -0.496 120.659 121.223 -0.114 0.000 2.401 401 L HA 0.348 4.688 4.340 -0.000 0.000 0.266 401 L C -0.814 176.026 176.870 -0.051 0.000 0.991 401 L CA -1.183 53.614 54.840 -0.071 0.000 0.818 401 L CB 1.601 43.636 42.059 -0.041 0.000 1.321 401 L HN -0.196 nan 8.230 nan 0.000 0.413 402 D N 2.341 122.731 120.400 -0.016 0.000 2.493 402 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 402 D C -0.420 176.077 176.300 0.328 0.000 1.142 402 D CA 0.708 54.779 54.000 0.118 0.000 0.872 402 D CB 0.540 41.353 40.800 0.022 0.000 1.173 402 D HN 0.642 nan 8.370 nan 0.000 0.467 403 N N -0.202 118.703 118.700 0.343 0.000 3.439 403 N HA 0.283 5.023 4.740 -0.000 0.000 0.313 403 N C -1.384 174.147 175.510 0.035 0.000 1.598 403 N CA -0.917 52.307 53.050 0.290 0.000 0.830 403 N CB 0.229 38.762 38.487 0.077 0.000 1.849 403 N HN 0.180 nan 8.380 nan 0.000 0.598 404 F N 0.991 120.718 119.950 -0.371 0.000 2.439 404 F HA 0.335 4.862 4.527 0.000 0.000 0.356 404 F C 0.566 175.916 175.800 -0.749 0.000 1.161 404 F CA -0.544 56.924 58.000 -0.885 0.000 1.151 404 F CB 0.375 38.846 39.000 -0.882 0.000 1.222 404 F HN 0.618 nan 8.300 nan 0.000 0.558 405 E N 7.075 126.714 120.200 -0.935 0.000 2.392 405 E HA 0.151 4.501 4.350 -0.000 0.000 0.307 405 E C -0.078 176.149 176.600 -0.622 0.000 1.505 405 E CA -0.010 56.010 56.400 -0.633 0.000 1.716 405 E CB -0.619 28.984 29.700 -0.162 0.000 1.450 405 E HN 0.737 nan 8.360 nan 0.000 0.484 406 W N 0.566 121.297 121.300 -0.948 0.000 2.338 406 W HA -0.475 4.185 4.660 -0.000 0.000 0.294 406 W C 1.768 178.137 176.519 -0.250 0.000 1.426 406 W CA 0.809 57.738 57.345 -0.693 0.000 1.387 406 W CB -1.668 27.612 29.460 -0.301 0.000 0.897 406 W HN 0.316 nan 8.180 nan 0.000 0.509 407 A N 0.234 123.406 122.820 0.587 0.000 2.172 407 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 407 A C 1.584 179.350 177.584 0.303 0.000 1.154 407 A CA 1.826 54.185 52.037 0.536 0.000 0.701 407 A CB -0.552 18.827 19.000 0.632 0.000 0.789 407 A HN 0.466 nan 8.150 nan 0.000 0.465 408 E N -0.502 119.791 120.200 0.155 0.000 2.371 408 E HA 0.185 4.535 4.350 -0.000 0.000 0.194 408 E C 1.528 178.148 176.600 0.034 0.000 1.012 408 E CA 0.658 57.105 56.400 0.079 0.000 0.860 408 E CB -0.515 29.191 29.700 0.009 0.000 0.811 408 E HN 0.646 nan 8.360 nan 0.000 0.502 409 G N 1.170 109.824 108.800 -0.244 0.000 2.547 409 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.271 409 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.271 409 G C 0.368 174.942 174.900 -0.543 0.000 1.209 409 G CA 0.402 45.255 45.100 -0.412 0.000 0.959 409 G HN 0.286 nan 8.290 nan 0.000 0.563 410 Y N 1.306 121.577 120.300 -0.049 0.000 2.490 410 Y HA 0.157 4.707 4.550 -0.000 0.000 0.281 410 Y C 2.552 178.445 175.900 -0.012 0.000 1.174 410 Y CA 0.767 58.761 58.100 -0.176 0.000 1.295 410 Y CB -0.166 38.012 38.460 -0.469 0.000 1.062 410 Y HN 0.428 nan 8.280 nan 0.000 0.522 411 N N -0.031 118.730 118.700 0.103 0.000 2.223 411 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 411 N C 0.106 175.616 175.510 0.001 0.000 1.016 411 N CA 1.052 54.137 53.050 0.058 0.000 0.863 411 N CB 0.029 38.464 38.487 -0.087 0.000 0.983 411 N HN -0.008 nan 8.380 nan 0.000 0.429 412 M N 1.378 120.969 119.600 -0.014 0.000 2.047 412 M HA 0.270 4.750 4.480 -0.000 0.000 0.342 412 M C -0.635 175.699 176.300 0.055 0.000 1.058 412 M CA -0.108 55.169 55.300 -0.039 0.000 0.991 412 M CB 1.102 33.679 32.600 -0.037 0.000 1.474 412 M HN -0.084 nan 8.290 nan 0.000 0.419 413 R N 2.055 122.545 120.500 -0.015 0.000 2.254 413 R HA 0.379 4.719 4.340 -0.000 0.000 0.318 413 R C -0.181 176.076 176.300 -0.072 0.000 1.031 413 R CA -0.074 56.056 56.100 0.051 0.000 0.905 413 R CB 0.968 31.299 30.300 0.052 0.000 1.050 413 R HN 0.526 nan 8.270 nan 0.000 0.456 414 F N 0.168 120.130 119.950 0.020 0.000 2.706 414 F HA 0.251 4.778 4.527 -0.000 0.000 0.313 414 F C 1.416 177.196 175.800 -0.034 0.000 1.096 414 F CA -0.330 57.690 58.000 0.033 0.000 1.219 414 F CB 1.076 40.189 39.000 0.189 0.000 1.051 414 F HN 0.624 nan 8.300 nan 0.000 0.568 415 G N 0.011 108.869 108.800 0.097 0.000 2.476 415 G HA2 0.313 4.273 3.960 -0.000 0.000 0.269 415 G HA3 0.313 4.273 3.960 -0.000 0.000 0.269 415 G C 0.650 175.572 174.900 0.037 0.000 1.195 415 G CA -0.433 44.678 45.100 0.018 0.000 0.843 415 G HN 0.128 nan 8.290 nan 0.000 0.545 416 M N 0.393 120.019 119.600 0.042 0.000 2.541 416 M HA 0.259 4.739 4.480 -0.000 0.000 0.252 416 M C 0.051 176.409 176.300 0.096 0.000 1.125 416 M CA 0.846 56.206 55.300 0.100 0.000 1.091 416 M CB 0.129 32.813 32.600 0.141 0.000 1.420 416 M HN 0.261 nan 8.290 nan 0.000 0.486 417 I N -0.193 120.395 120.570 0.030 0.000 2.418 417 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 417 I C 0.107 176.197 176.117 -0.045 0.000 1.008 417 I CA -0.802 60.474 61.300 -0.040 0.000 1.104 417 I CB 1.224 39.167 38.000 -0.094 0.000 1.264 417 I HN 0.043 nan 8.210 nan 0.000 0.438 418 H N 6.480 125.492 119.070 -0.098 0.000 2.848 418 H HA 0.263 4.819 4.556 -0.000 0.000 0.341 418 H C -1.297 173.913 175.328 -0.196 0.000 1.060 418 H CA 0.273 56.250 56.048 -0.119 0.000 1.444 418 H CB 1.156 30.861 29.762 -0.095 0.000 1.446 418 H HN 0.277 nan 8.280 nan 0.000 0.583 419 V N 6.175 125.560 119.914 -0.882 0.000 2.444 419 V HA 0.011 4.131 4.120 -0.000 0.000 0.294 419 V C 0.060 175.476 176.094 -1.131 0.000 1.022 419 V CA -0.927 60.881 62.300 -0.820 0.000 0.850 419 V CB 1.628 32.974 31.823 -0.796 0.000 0.992 419 V HN 0.757 nan 8.190 nan 0.000 0.426 420 D N 3.890 123.961 120.400 -0.547 0.000 2.352 420 D HA 0.209 4.849 4.640 -0.000 0.000 0.245 420 D C 0.665 176.739 176.300 -0.376 0.000 1.224 420 D CA -0.185 53.623 54.000 -0.321 0.000 0.879 420 D CB 0.807 41.587 40.800 -0.032 0.000 1.057 420 D HN 0.387 nan 8.370 nan 0.000 0.491 421 F N 2.510 122.387 119.950 -0.121 0.000 2.546 421 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 421 F C 2.317 178.042 175.800 -0.126 0.000 1.120 421 F CA 0.374 58.267 58.000 -0.178 0.000 1.456 421 F CB -0.132 38.674 39.000 -0.323 0.000 1.088 421 F HN 0.289 nan 8.300 nan 0.000 0.572 422 R N -0.331 120.192 120.500 0.039 0.000 2.073 422 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 422 R C 2.034 178.332 176.300 -0.005 0.000 1.120 422 R CA 1.935 58.048 56.100 0.021 0.000 0.967 422 R CB -0.654 29.660 30.300 0.023 0.000 0.862 422 R HN 0.375 nan 8.270 nan 0.000 0.436 423 T N -3.440 111.096 114.554 -0.029 0.000 2.971 423 T HA 0.084 4.434 4.350 -0.000 0.000 0.252 423 T C 0.674 175.346 174.700 -0.048 0.000 1.022 423 T CA -0.345 61.734 62.100 -0.033 0.000 0.980 423 T CB 0.652 69.500 68.868 -0.032 0.000 1.044 423 T HN -0.018 nan 8.240 nan 0.000 0.501 424 Q N 0.060 119.814 119.800 -0.076 0.000 2.348 424 Q HA -0.136 4.204 4.340 -0.000 0.000 0.221 424 Q C 0.081 176.016 176.000 -0.109 0.000 0.735 424 Q CA 0.517 56.262 55.803 -0.096 0.000 1.351 424 Q CB -2.633 26.082 28.738 -0.039 0.000 1.640 424 Q HN 0.595 nan 8.270 nan 0.000 0.667 425 V N 1.693 121.548 119.914 -0.098 0.000 2.599 425 V HA 0.026 4.146 4.120 -0.000 0.000 0.300 425 V C 0.945 176.981 176.094 -0.098 0.000 1.034 425 V CA 0.501 62.753 62.300 -0.079 0.000 1.115 425 V CB 0.685 32.479 31.823 -0.048 0.000 0.934 425 V HN 0.106 nan 8.190 nan 0.000 0.485 426 R N 2.760 123.207 120.500 -0.089 0.000 2.265 426 R HA 0.564 4.904 4.340 -0.000 0.000 0.319 426 R C -0.294 175.963 176.300 -0.072 0.000 1.006 426 R CA -0.096 55.944 56.100 -0.100 0.000 0.880 426 R CB 1.352 31.583 30.300 -0.115 0.000 1.077 426 R HN 0.787 nan 8.270 nan 0.000 0.454 427 T N 5.891 120.424 114.554 -0.035 0.000 2.934 427 T HA 0.325 4.675 4.350 -0.000 0.000 0.328 427 T C -2.588 172.067 174.700 -0.076 0.000 1.068 427 T CA -1.707 60.371 62.100 -0.037 0.000 1.018 427 T CB 1.548 70.413 68.868 -0.004 0.000 1.009 427 T HN 0.266 nan 8.240 nan 0.000 0.471 428 P HA 0.107 nan 4.420 nan 0.000 0.261 428 P C 0.044 177.271 177.300 -0.122 0.000 1.183 428 P CA -0.086 62.744 63.100 -0.450 0.000 0.761 428 P CB 0.469 31.440 31.700 -1.214 0.000 0.785 429 K N 2.544 122.943 120.400 -0.003 0.000 2.120 429 K HA 0.096 4.416 4.320 -0.000 0.000 0.245 429 K C 1.462 178.209 176.600 0.245 0.000 1.024 429 K CA -0.475 55.884 56.287 0.119 0.000 0.906 429 K CB 0.381 32.947 32.500 0.109 0.000 1.051 429 K HN 0.362 nan 8.250 nan 0.000 0.491 430 E N 0.612 120.967 120.200 0.258 0.000 2.204 430 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 430 E C 1.885 178.700 176.600 0.358 0.000 0.990 430 E CA 1.507 58.112 56.400 0.342 0.000 0.821 430 E CB -0.254 29.565 29.700 0.198 0.000 0.750 430 E HN 0.654 nan 8.360 nan 0.000 0.477 431 S N 0.061 115.922 115.700 0.268 0.000 2.402 431 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 431 S C 2.094 176.926 174.600 0.387 0.000 1.021 431 S CA 0.855 59.243 58.200 0.312 0.000 0.974 431 S CB -0.681 62.629 63.200 0.184 0.000 0.800 431 S HN 0.357 nan 8.310 nan 0.000 0.484 432 Y N 1.926 122.291 120.300 0.108 0.000 2.128 432 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 432 Y C 1.974 177.836 175.900 -0.064 0.000 1.154 432 Y CA 1.653 59.723 58.100 -0.050 0.000 1.149 432 Y CB -0.690 37.569 38.460 -0.335 0.000 0.976 432 Y HN 0.241 nan 8.280 nan 0.000 0.505 433 Y N -2.111 118.383 120.300 0.323 0.000 2.395 433 Y HA -0.146 4.404 4.550 -0.000 0.000 0.293 433 Y C 2.170 178.110 175.900 0.066 0.000 1.123 433 Y CA 1.081 59.280 58.100 0.166 0.000 1.227 433 Y CB -1.022 37.566 38.460 0.213 0.000 1.012 433 Y HN 0.399 nan 8.280 nan 0.000 0.552 434 W N -0.615 120.779 121.300 0.156 0.000 2.407 434 W HA -0.259 4.400 4.660 -0.000 0.000 0.305 434 W C 2.203 178.731 176.519 0.015 0.000 1.196 434 W CA 1.528 58.916 57.345 0.072 0.000 1.311 434 W CB -0.929 28.587 29.460 0.094 0.000 1.135 434 W HN 0.130 nan 8.180 nan 0.000 0.514 435 Y N 1.669 121.852 120.300 -0.196 0.000 2.181 435 Y HA -0.184 4.365 4.550 -0.000 0.000 0.288 435 Y C 2.822 178.359 175.900 -0.606 0.000 1.146 435 Y CA 2.466 60.267 58.100 -0.497 0.000 1.164 435 Y CB -1.008 37.376 38.460 -0.127 0.000 0.982 435 Y HN -0.020 nan 8.280 nan 0.000 0.515 436 R N 0.349 120.568 120.500 -0.468 0.000 2.113 436 R HA -0.247 4.093 4.340 -0.000 0.000 0.244 436 R C 2.112 178.098 176.300 -0.523 0.000 1.142 436 R CA 1.941 57.731 56.100 -0.517 0.000 0.953 436 R CB -0.567 29.504 30.300 -0.381 0.000 0.860 436 R HN 0.472 nan 8.270 nan 0.000 0.438 437 N N -0.266 118.139 118.700 -0.491 0.000 2.084 437 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 437 N C 1.848 176.913 175.510 -0.743 0.000 1.030 437 N CA 1.677 54.410 53.050 -0.528 0.000 0.849 437 N CB 0.059 38.273 38.487 -0.454 0.000 1.012 437 N HN 0.070 nan 8.380 nan 0.000 0.423 438 V N 1.515 120.858 119.914 -0.951 0.000 2.295 438 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 438 V C 2.540 177.911 176.094 -1.205 0.000 1.049 438 V CA 1.789 63.444 62.300 -1.075 0.000 1.024 438 V CB -0.694 30.378 31.823 -1.252 0.000 0.648 438 V HN 0.307 nan 8.190 nan 0.000 0.447 439 V N -2.176 116.908 119.914 -1.383 0.000 2.667 439 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 439 V C 2.130 177.781 176.094 -0.739 0.000 1.065 439 V CA 2.090 63.489 62.300 -1.501 0.000 1.083 439 V CB -0.358 30.668 31.823 -1.327 0.000 0.692 439 V HN 0.470 nan 8.190 nan 0.000 0.468 440 S N 1.456 116.804 115.700 -0.587 0.000 2.377 440 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 440 S C 1.849 176.264 174.600 -0.307 0.000 1.030 440 S CA 1.396 59.385 58.200 -0.351 0.000 0.970 440 S CB -0.500 62.522 63.200 -0.298 0.000 0.830 440 S HN 0.658 nan 8.310 nan 0.000 0.473 441 N N 1.699 120.111 118.700 -0.480 0.000 2.331 441 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 441 N C 0.616 175.933 175.510 -0.322 0.000 1.019 441 N CA 0.358 53.085 53.050 -0.538 0.000 0.881 441 N CB -0.565 37.172 38.487 -1.249 0.000 0.972 441 N HN 0.529 nan 8.380 nan 0.000 0.435 442 N N -0.455 118.065 118.700 -0.300 0.000 2.782 442 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 442 N C -1.253 174.483 175.510 0.377 0.000 1.101 442 N CA 0.418 53.528 53.050 0.100 0.000 0.764 442 N CB -0.809 37.862 38.487 0.308 0.000 1.122 442 N HN 0.409 nan 8.380 nan 0.000 0.561 443 W N -0.261 121.109 121.300 0.116 0.000 3.107 443 W HA 0.659 5.319 4.660 0.000 0.000 0.331 443 W C -1.282 175.310 176.519 0.123 0.000 1.204 443 W CA -1.022 56.469 57.345 0.243 0.000 1.184 443 W CB 0.409 29.965 29.460 0.161 0.000 1.421 443 W HN -0.071 nan 8.180 nan 0.000 0.544 444 L N 1.857 123.407 121.223 0.545 0.000 2.334 444 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 444 L C -0.512 176.695 176.870 0.562 0.000 1.013 444 L CA -0.369 54.705 54.840 0.390 0.000 0.816 444 L CB 1.879 44.195 42.059 0.429 0.000 1.278 444 L HN 0.572 nan 8.230 nan 0.000 0.431 445 E N 1.990 122.457 120.200 0.445 0.000 2.218 445 E HA 0.418 4.768 4.350 -0.000 0.000 0.263 445 E C -1.319 175.502 176.600 0.369 0.000 0.879 445 E CA -0.655 55.991 56.400 0.410 0.000 0.762 445 E CB 1.269 31.184 29.700 0.359 0.000 1.166 445 E HN 0.749 nan 8.360 nan 0.000 0.415 446 T N 2.372 117.159 114.554 0.389 0.000 2.806 446 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 446 T C 0.068 174.875 174.700 0.177 0.000 0.966 446 T CA -0.760 61.506 62.100 0.278 0.000 1.060 446 T CB 1.110 70.161 68.868 0.304 0.000 0.927 446 T HN 0.412 nan 8.240 nan 0.000 0.485 447 R N 1.311 121.893 120.500 0.137 0.000 2.837 447 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 447 R C -0.123 176.219 176.300 0.070 0.000 0.993 447 R CA -1.197 54.959 56.100 0.094 0.000 0.931 447 R CB 1.900 32.258 30.300 0.097 0.000 1.206 447 R HN 0.433 nan 8.270 nan 0.000 0.474 448 R N 0.000 120.530 120.500 0.050 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 448 R CA 0.000 56.123 56.100 0.038 0.000 0.921 448 R CB 0.000 30.316 30.300 0.027 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535