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_D 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 0.000 174.444 174.700 -0.427 0.000 1.109 2 T CA 0.000 61.915 62.100 -0.309 0.000 1.349 2 T CB 0.000 68.609 68.868 -0.431 0.000 0.612 3 I N 3.008 123.268 120.570 -0.517 0.000 2.315 3 I HA 0.470 4.640 4.170 0.000 0.000 0.291 3 I C -0.923 174.810 176.117 -0.640 0.000 1.006 3 I CA -0.593 60.502 61.300 -0.341 0.000 1.265 3 I CB 0.671 38.516 38.000 -0.258 0.000 1.387 3 I HN 0.537 nan 8.210 nan 0.000 0.475 4 F N 5.122 124.994 119.950 -0.132 0.000 2.325 4 F HA 0.343 4.870 4.527 0.000 0.000 0.369 4 F C 0.291 176.060 175.800 -0.051 0.000 1.095 4 F CA -0.814 56.898 58.000 -0.481 0.000 1.082 4 F CB 0.931 39.588 39.000 -0.572 0.000 1.289 4 F HN 0.373 nan 8.300 nan 0.000 0.462 5 Q N 3.064 122.926 119.800 0.103 0.000 2.295 5 Q HA 0.386 4.726 4.340 0.000 0.000 0.259 5 Q C -1.258 174.951 176.000 0.348 0.000 0.976 5 Q CA 0.030 56.024 55.803 0.318 0.000 0.923 5 Q CB 0.454 29.277 28.738 0.141 0.000 1.185 5 Q HN 0.437 nan 8.270 nan 0.000 0.410 6 F N 4.966 125.129 119.950 0.355 0.000 2.378 6 F HA 0.466 4.993 4.527 0.000 0.000 0.325 6 F C -1.616 174.306 175.800 0.204 0.000 1.097 6 F CA -2.222 55.902 58.000 0.205 0.000 1.079 6 F CB 0.553 39.589 39.000 0.061 0.000 1.240 6 F HN 0.573 nan 8.300 nan 0.000 0.519 7 P HA -0.010 nan 4.420 nan 0.000 0.269 7 P C 0.147 177.638 177.300 0.318 0.000 1.209 7 P CA -0.052 63.211 63.100 0.271 0.000 0.776 7 P CB 0.661 32.498 31.700 0.228 0.000 0.876 8 Q N 2.352 122.295 119.800 0.237 0.000 2.133 8 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 8 Q C 0.468 176.599 176.000 0.218 0.000 0.991 8 Q CA 2.102 58.035 55.803 0.216 0.000 0.867 8 Q CB -0.599 28.232 28.738 0.155 0.000 0.911 8 Q HN 0.388 nan 8.270 nan 0.000 0.417 9 D N -0.565 119.952 120.400 0.195 0.000 2.463 9 D HA 0.063 4.703 4.640 0.000 0.000 0.224 9 D C -0.759 175.626 176.300 0.141 0.000 1.174 9 D CA -0.247 53.846 54.000 0.155 0.000 0.829 9 D CB -0.375 40.492 40.800 0.112 0.000 0.993 9 D HN 0.171 nan 8.370 nan 0.000 0.497 10 F N 1.643 121.620 119.950 0.045 0.000 2.572 10 F HA 0.101 4.628 4.527 0.000 0.000 0.370 10 F C 0.506 176.196 175.800 -0.183 0.000 1.103 10 F CA -0.004 57.938 58.000 -0.097 0.000 1.286 10 F CB 0.605 39.523 39.000 -0.137 0.000 1.105 10 F HN -0.191 nan 8.300 nan 0.000 0.583 11 M N 7.208 126.266 119.600 -0.903 0.000 2.055 11 M HA 0.206 4.686 4.480 0.000 0.000 0.347 11 M C -1.583 174.391 176.300 -0.544 0.000 1.123 11 M CA -0.296 54.724 55.300 -0.466 0.000 1.035 11 M CB 0.421 32.904 32.600 -0.195 0.000 1.484 11 M HN 0.613 nan 8.290 nan 0.000 0.428 12 W N 3.402 124.682 121.300 -0.034 0.000 2.376 12 W HA 0.670 5.331 4.660 0.000 0.000 0.322 12 W C 0.490 177.063 176.519 0.090 0.000 1.160 12 W CA -0.155 57.237 57.345 0.078 0.000 1.218 12 W CB 1.410 30.851 29.460 -0.031 0.000 1.205 12 W HN 0.713 nan 8.180 nan 0.000 0.559 13 G N 0.501 109.578 108.800 0.463 0.000 2.721 13 G HA2 0.701 4.661 3.960 0.000 0.000 0.296 13 G HA3 0.701 4.661 3.960 0.000 0.000 0.296 13 G C -1.096 174.038 174.900 0.392 0.000 1.383 13 G CA -0.786 44.512 45.100 0.331 0.000 0.788 13 G HN 0.434 nan 8.290 nan 0.000 0.500 14 T N -3.130 111.605 114.554 0.301 0.000 2.865 14 T HA 0.872 5.222 4.350 0.000 0.000 0.294 14 T C -0.522 174.275 174.700 0.162 0.000 1.119 14 T CA -0.195 62.041 62.100 0.227 0.000 1.007 14 T CB 1.860 70.871 68.868 0.239 0.000 1.225 14 T HN 2.013 nan 8.240 nan 0.000 0.515 15 A N 0.969 123.818 122.820 0.048 0.000 2.515 15 A HA 0.930 5.250 4.320 0.000 0.000 0.298 15 A C -0.021 177.420 177.584 -0.237 0.000 1.059 15 A CA -0.642 51.392 52.037 -0.006 0.000 0.698 15 A CB 1.540 20.676 19.000 0.227 0.000 1.289 15 A HN 1.535 nan 8.150 nan 0.000 0.404 16 T N -1.449 113.035 114.554 -0.118 0.000 2.838 16 T HA 0.909 5.259 4.350 0.000 0.000 0.292 16 T C -0.209 174.559 174.700 0.113 0.000 1.113 16 T CA -0.149 61.873 62.100 -0.129 0.000 1.008 16 T CB 1.650 70.536 68.868 0.030 0.000 1.259 16 T HN 2.092 nan 8.240 nan 0.000 0.520 17 A N -0.161 122.690 122.820 0.052 0.000 2.384 17 A HA 0.913 5.233 4.320 0.000 0.000 0.312 17 A C 1.330 178.894 177.584 -0.035 0.000 1.113 17 A CA -0.443 51.474 52.037 -0.200 0.000 0.779 17 A CB 0.941 19.412 19.000 -0.882 0.000 1.307 17 A HN 1.436 nan 8.150 nan 0.000 0.436 18 A N 0.021 122.877 122.820 0.060 0.000 1.845 18 A HA -0.095 4.225 4.320 0.000 0.000 0.215 18 A C 1.859 179.520 177.584 0.128 0.000 1.195 18 A CA 2.163 54.321 52.037 0.202 0.000 0.616 18 A CB -1.045 18.145 19.000 0.316 0.000 0.832 18 A HN 1.283 nan 8.150 nan 0.000 0.443 19 Y N 0.704 121.010 120.300 0.010 0.000 2.421 19 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 19 Y C 2.381 178.172 175.900 -0.181 0.000 1.136 19 Y CA 1.756 59.833 58.100 -0.038 0.000 1.255 19 Y CB -0.186 38.306 38.460 0.054 0.000 0.991 19 Y HN 0.465 nan 8.280 nan 0.000 0.552 20 Q N -0.555 119.048 119.800 -0.328 0.000 2.187 20 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 20 Q C 1.887 177.796 176.000 -0.151 0.000 0.957 20 Q CA 1.731 57.316 55.803 -0.363 0.000 0.857 20 Q CB 0.133 28.616 28.738 -0.425 0.000 0.929 20 Q HN 0.735 nan 8.270 nan 0.000 0.453 21 I N -3.291 117.234 120.570 -0.076 0.000 3.883 21 I HA 0.210 4.380 4.170 0.000 0.000 0.305 21 I C 0.175 176.316 176.117 0.041 0.000 1.247 21 I CA -0.219 61.098 61.300 0.027 0.000 1.350 21 I CB 0.352 38.397 38.000 0.074 0.000 1.194 21 I HN -0.204 nan 8.210 nan 0.000 0.441 22 E N 2.572 122.784 120.200 0.020 0.000 2.316 22 E HA 0.307 4.657 4.350 0.000 0.000 0.275 22 E C 0.453 177.042 176.600 -0.019 0.000 1.029 22 E CA -0.021 56.402 56.400 0.038 0.000 0.871 22 E CB 1.177 30.910 29.700 0.054 0.000 1.022 22 E HN 0.470 nan 8.360 nan 0.000 0.418 23 G N 2.179 110.992 108.800 0.022 0.000 3.782 23 G HA2 0.378 4.338 3.960 0.000 0.000 0.288 23 G HA3 0.378 4.338 3.960 0.000 0.000 0.288 23 G C 0.132 175.069 174.900 0.062 0.000 1.300 23 G CA -0.004 45.127 45.100 0.051 0.000 1.261 23 G HN 0.443 nan 8.290 nan 0.000 0.591 24 A N 0.200 122.996 122.820 -0.041 0.000 3.208 24 A HA 0.386 4.707 4.320 0.000 0.000 0.252 24 A C 0.217 177.703 177.584 -0.163 0.000 1.225 24 A CA -0.456 51.515 52.037 -0.111 0.000 0.980 24 A CB -0.751 18.019 19.000 -0.385 0.000 1.414 24 A HN 0.597 nan 8.150 nan 0.000 0.721 25 Y N -0.687 119.547 120.300 -0.110 0.000 2.457 25 Y HA 0.122 4.672 4.550 0.000 0.000 0.292 25 Y C 1.364 177.244 175.900 -0.033 0.000 1.125 25 Y CA 1.855 59.932 58.100 -0.038 0.000 1.254 25 Y CB 0.033 38.541 38.460 0.080 0.000 1.012 25 Y HN 0.450 nan 8.280 nan 0.000 0.555 26 Q N 0.542 119.937 119.800 -0.674 0.000 2.247 26 Q HA 0.114 4.454 4.340 0.000 0.000 0.211 26 Q C -0.207 175.618 176.000 -0.293 0.000 0.861 26 Q CA -0.141 55.324 55.803 -0.564 0.000 0.949 26 Q CB 0.574 28.887 28.738 -0.710 0.000 1.115 26 Q HN 0.542 nan 8.270 nan 0.000 0.507 27 E N 0.987 121.020 120.200 -0.280 0.000 2.301 27 E HA -0.008 4.342 4.350 0.000 0.000 0.275 27 E C -0.639 175.853 176.600 -0.180 0.000 1.030 27 E CA -0.207 56.068 56.400 -0.208 0.000 0.852 27 E CB 0.544 30.093 29.700 -0.251 0.000 1.060 27 E HN 0.066 nan 8.360 nan 0.000 0.401 28 D N 2.996 123.360 120.400 -0.059 0.000 2.772 28 D HA -0.198 4.442 4.640 0.000 0.000 0.233 28 D C 0.560 176.854 176.300 -0.011 0.000 1.143 28 D CA 1.420 55.421 54.000 0.002 0.000 0.700 28 D CB -1.571 39.274 40.800 0.074 0.000 1.076 28 D HN 0.888 nan 8.370 nan 0.000 0.430 29 G N 0.227 109.006 108.800 -0.034 0.000 2.153 29 G HA2 -0.429 3.531 3.960 0.000 0.000 0.252 29 G HA3 -0.429 3.531 3.960 0.000 0.000 0.252 29 G C 0.380 175.268 174.900 -0.020 0.000 0.994 29 G CA 0.521 45.608 45.100 -0.022 0.000 0.698 29 G HN 0.679 nan 8.290 nan 0.000 0.521 30 R N 0.685 121.154 120.500 -0.052 0.000 2.502 30 R HA 0.363 4.703 4.340 0.000 0.000 0.292 30 R C 1.236 177.527 176.300 -0.014 0.000 0.998 30 R CA 0.647 56.730 56.100 -0.029 0.000 1.056 30 R CB -0.116 30.137 30.300 -0.077 0.000 0.939 30 R HN 0.383 nan 8.270 nan 0.000 0.411 31 G N 3.737 112.549 108.800 0.019 0.000 2.562 31 G HA2 0.281 4.242 3.960 0.000 0.000 0.275 31 G HA3 0.281 4.242 3.960 0.000 0.000 0.275 31 G C -0.276 174.646 174.900 0.037 0.000 1.196 31 G CA -0.856 44.253 45.100 0.015 0.000 0.908 31 G HN 0.544 nan 8.290 nan 0.000 0.524 32 L N 1.118 122.364 121.223 0.039 0.000 2.410 32 L HA 0.259 4.599 4.340 0.000 0.000 0.273 32 L C 1.248 178.122 176.870 0.008 0.000 1.152 32 L CA -0.419 54.459 54.840 0.064 0.000 0.855 32 L CB 1.012 43.116 42.059 0.074 0.000 1.129 32 L HN 0.648 nan 8.230 nan 0.000 0.463 33 S N 3.020 118.726 115.700 0.011 0.000 2.669 33 S HA 0.311 4.781 4.470 0.000 0.000 0.270 33 S C 1.229 175.798 174.600 -0.052 0.000 1.225 33 S CA -0.764 57.421 58.200 -0.025 0.000 0.991 33 S CB 1.020 64.228 63.200 0.014 0.000 0.987 33 S HN 0.613 nan 8.310 nan 0.000 0.552 34 I N -2.931 117.607 120.570 -0.053 0.000 2.530 34 I HA 0.004 4.175 4.170 0.000 0.000 0.257 34 I C 1.633 177.646 176.117 -0.173 0.000 1.179 34 I CA 0.994 62.227 61.300 -0.111 0.000 1.440 34 I CB -0.397 37.520 38.000 -0.138 0.000 1.087 34 I HN 0.635 nan 8.210 nan 0.000 0.440 35 W N 2.000 123.187 121.300 -0.189 0.000 2.576 35 W HA 0.012 4.673 4.660 0.000 0.000 0.270 35 W C 1.889 178.172 176.519 -0.395 0.000 1.255 35 W CA 0.828 58.028 57.345 -0.241 0.000 1.314 35 W CB 0.003 29.234 29.460 -0.382 0.000 1.101 35 W HN 0.153 nan 8.180 nan 0.000 0.595 36 D N -0.839 119.395 120.400 -0.276 0.000 2.084 36 D HA -0.185 4.455 4.640 0.000 0.000 0.196 36 D C 2.104 178.154 176.300 -0.417 0.000 0.985 36 D CA 2.261 56.047 54.000 -0.356 0.000 0.826 36 D CB -0.624 40.098 40.800 -0.129 0.000 0.978 36 D HN -0.097 nan 8.370 nan 0.000 0.456 37 T N 0.261 114.728 114.554 -0.145 0.000 2.635 37 T HA -0.208 4.142 4.350 0.000 0.000 0.267 37 T C 1.633 176.342 174.700 0.016 0.000 1.040 37 T CA 0.895 62.975 62.100 -0.034 0.000 1.156 37 T CB -0.542 68.317 68.868 -0.014 0.000 0.863 37 T HN 0.078 nan 8.240 nan 0.000 0.430 38 F N 2.079 121.915 119.950 -0.190 0.000 2.075 38 F HA 0.003 4.530 4.527 0.000 0.000 0.297 38 F C 2.546 178.330 175.800 -0.027 0.000 1.113 38 F CA 0.985 58.865 58.000 -0.200 0.000 1.218 38 F CB -0.858 37.828 39.000 -0.522 0.000 0.984 38 F HN 0.148 nan 8.300 nan 0.000 0.472 39 A N -1.309 121.621 122.820 0.184 0.000 2.070 39 A HA -0.207 4.113 4.320 0.000 0.000 0.220 39 A C 1.592 179.277 177.584 0.168 0.000 1.159 39 A CA 1.694 53.871 52.037 0.234 0.000 0.656 39 A CB -1.026 18.204 19.000 0.384 0.000 0.800 39 A HN 0.568 nan 8.150 nan 0.000 0.453 40 H N -0.275 118.826 119.070 0.051 0.000 2.539 40 H HA 0.139 4.695 4.556 0.000 0.000 0.267 40 H C -0.144 175.170 175.328 -0.024 0.000 0.982 40 H CA 0.476 56.531 56.048 0.011 0.000 1.146 40 H CB -0.279 29.497 29.762 0.022 0.000 1.382 40 H HN 0.263 nan 8.280 nan 0.000 0.577 41 T N 3.466 118.039 114.554 0.032 0.000 2.771 41 T HA 0.250 4.601 4.350 0.000 0.000 0.291 41 T C -2.426 172.225 174.700 -0.083 0.000 0.954 41 T CA -1.528 60.544 62.100 -0.047 0.000 1.045 41 T CB 1.686 70.481 68.868 -0.123 0.000 0.917 41 T HN -0.005 nan 8.240 nan 0.000 0.484 42 P HA 0.243 nan 4.420 nan 0.000 0.263 42 P C 1.089 178.343 177.300 -0.077 0.000 1.195 42 P CA 0.803 63.871 63.100 -0.054 0.000 0.762 42 P CB 0.297 31.975 31.700 -0.036 0.000 0.799 43 G N 2.788 111.543 108.800 -0.075 0.000 2.213 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 43 G C 1.226 176.065 174.900 -0.101 0.000 0.991 43 G CA -0.063 44.997 45.100 -0.067 0.000 0.629 43 G HN 0.436 nan 8.290 nan 0.000 0.517 44 K N -0.166 120.101 120.400 -0.221 0.000 2.137 44 K HA 0.386 4.706 4.320 0.000 0.000 0.202 44 K C 1.060 177.570 176.600 -0.150 0.000 1.052 44 K CA 1.039 57.062 56.287 -0.441 0.000 0.961 44 K CB 0.138 31.914 32.500 -1.206 0.000 0.741 44 K HN 0.454 nan 8.250 nan 0.000 0.452 45 V N 1.706 121.613 119.914 -0.010 0.000 2.680 45 V HA 0.233 4.353 4.120 0.000 0.000 0.309 45 V C -0.543 175.643 176.094 0.153 0.000 1.052 45 V CA -1.291 61.128 62.300 0.198 0.000 0.908 45 V CB 1.746 33.789 31.823 0.367 0.000 1.001 45 V HN 0.107 nan 8.190 nan 0.000 0.431 46 F N 5.132 125.150 119.950 0.113 0.000 2.590 46 F HA 0.117 4.644 4.527 0.000 0.000 0.389 46 F C 1.411 177.265 175.800 0.090 0.000 1.049 46 F CA 1.367 59.418 58.000 0.084 0.000 1.199 46 F CB -0.371 38.669 39.000 0.067 0.000 1.058 46 F HN 0.871 nan 8.300 nan 0.000 0.556 47 N N 3.493 121.654 118.700 -0.899 0.000 2.909 47 N HA -0.218 4.522 4.740 0.000 0.000 0.242 47 N C 0.939 176.318 175.510 -0.219 0.000 0.975 47 N CA 0.734 53.377 53.050 -0.679 0.000 0.921 47 N CB -1.414 36.637 38.487 -0.727 0.000 1.112 47 N HN 1.525 nan 8.380 nan 0.000 0.581 48 G N 0.119 108.856 108.800 -0.105 0.000 2.153 48 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 48 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 48 G C -0.246 174.713 174.900 0.099 0.000 0.994 48 G CA 0.598 45.703 45.100 0.007 0.000 0.698 48 G HN 0.639 nan 8.290 nan 0.000 0.521 49 D N 0.771 121.269 120.400 0.164 0.000 2.419 49 D HA 0.441 5.082 4.640 0.000 0.000 0.236 49 D C 0.905 177.416 176.300 0.352 0.000 1.165 49 D CA 1.042 55.223 54.000 0.303 0.000 0.882 49 D CB 0.633 41.660 40.800 0.378 0.000 1.201 49 D HN 0.769 nan 8.370 nan 0.000 0.443 50 N N -2.286 116.511 118.700 0.163 0.000 2.972 50 N HA 0.456 5.196 4.740 0.000 0.000 0.262 50 N C 0.165 175.231 175.510 -0.739 0.000 1.478 50 N CA -1.053 51.849 53.050 -0.248 0.000 0.841 50 N CB 0.635 39.147 38.487 0.041 0.000 1.512 50 N HN 0.179 nan 8.380 nan 0.000 0.548 51 G N -0.901 107.237 108.800 -1.103 0.000 3.383 51 G HA2 0.004 3.964 3.960 0.000 0.000 0.251 51 G HA3 0.004 3.964 3.960 0.000 0.000 0.251 51 G C 0.148 174.688 174.900 -0.601 0.000 1.203 51 G CA -0.312 44.060 45.100 -1.213 0.000 0.852 51 G HN 0.497 nan 8.290 nan 0.000 0.531 52 N N 0.443 118.905 118.700 -0.398 0.000 2.061 52 N HA -0.139 4.601 4.740 0.000 0.000 0.193 52 N C 2.038 177.523 175.510 -0.042 0.000 1.030 52 N CA 1.422 54.265 53.050 -0.344 0.000 0.856 52 N CB -0.053 38.213 38.487 -0.368 0.000 1.023 52 N HN 0.264 nan 8.380 nan 0.000 0.424 53 V N -0.679 119.190 119.914 -0.074 0.000 3.151 53 V HA 0.348 4.468 4.120 0.000 0.000 0.241 53 V C 1.307 177.386 176.094 -0.026 0.000 1.173 53 V CA 0.630 62.924 62.300 -0.010 0.000 1.154 53 V CB -0.369 31.451 31.823 -0.006 0.000 0.898 53 V HN 0.415 nan 8.190 nan 0.000 0.473 54 A N 0.356 123.136 122.820 -0.067 0.000 5.324 54 A HA -0.414 3.906 4.320 0.000 0.000 0.337 54 A C 1.532 179.204 177.584 0.147 0.000 1.730 54 A CA 2.291 54.358 52.037 0.051 0.000 0.711 54 A CB -1.935 17.047 19.000 -0.030 0.000 1.434 54 A HN 0.613 nan 8.150 nan 0.000 0.400 55 C N -0.312 119.094 119.300 0.177 0.000 2.754 55 C HA 0.464 4.924 4.460 0.000 0.000 0.276 55 C C 0.952 176.005 174.990 0.105 0.000 1.264 55 C CA 0.864 59.983 59.018 0.167 0.000 1.700 55 C CB -1.184 26.641 27.740 0.141 0.000 1.885 55 C HN 0.968 nan 8.230 nan 0.000 0.607 56 D N 0.689 121.155 120.400 0.109 0.000 2.751 56 D HA -0.165 4.475 4.640 0.000 0.000 0.233 56 D C 1.111 177.501 176.300 0.151 0.000 1.149 56 D CA 0.886 54.977 54.000 0.153 0.000 0.682 56 D CB -1.055 39.852 40.800 0.177 0.000 1.068 56 D HN 0.415 nan 8.370 nan 0.000 0.429 57 S N -1.176 114.603 115.700 0.131 0.000 2.561 57 S HA -0.076 4.394 4.470 0.000 0.000 0.225 57 S C 1.291 176.025 174.600 0.223 0.000 0.977 57 S CA 0.163 58.468 58.200 0.174 0.000 0.926 57 S CB -0.151 63.156 63.200 0.179 0.000 0.769 57 S HN 0.562 nan 8.310 nan 0.000 0.533 58 Y N 1.837 122.067 120.300 -0.116 0.000 2.256 58 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 58 Y C 1.775 177.543 175.900 -0.220 0.000 1.155 58 Y CA 1.700 59.523 58.100 -0.461 0.000 1.203 58 Y CB -0.172 37.824 38.460 -0.774 0.000 0.980 58 Y HN 0.472 nan 8.280 nan 0.000 0.530 59 H N -2.510 116.663 119.070 0.171 0.000 2.855 59 H HA 0.323 4.879 4.556 0.000 0.000 0.259 59 H C 1.190 176.505 175.328 -0.022 0.000 0.972 59 H CA 0.161 56.262 56.048 0.088 0.000 1.213 59 H CB 0.395 30.201 29.762 0.073 0.000 1.451 59 H HN 0.029 nan 8.280 nan 0.000 0.484 60 R N 1.006 121.569 120.500 0.106 0.000 2.507 60 R HA 0.068 4.409 4.340 0.000 0.000 0.298 60 R C 0.477 176.720 176.300 -0.096 0.000 0.999 60 R CA -0.113 55.965 56.100 -0.038 0.000 1.082 60 R CB -0.006 30.298 30.300 0.007 0.000 1.246 60 R HN 0.468 nan 8.270 nan 0.000 0.553 61 Y N 0.207 120.511 120.300 0.006 0.000 2.333 61 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 61 Y C 1.340 177.195 175.900 -0.075 0.000 1.144 61 Y CA 0.807 58.888 58.100 -0.032 0.000 1.228 61 Y CB -0.290 38.154 38.460 -0.025 0.000 0.985 61 Y HN 0.001 nan 8.280 nan 0.000 0.542 62 E N 0.996 120.813 120.200 -0.639 0.000 2.107 62 E HA -0.208 4.142 4.350 0.000 0.000 0.191 62 E C 2.021 178.508 176.600 -0.190 0.000 0.982 62 E CA 1.209 57.389 56.400 -0.366 0.000 0.809 62 E CB -0.198 29.243 29.700 -0.432 0.000 0.756 62 E HN 0.806 nan 8.360 nan 0.000 0.459 63 E N 1.538 121.629 120.200 -0.181 0.000 2.106 63 E HA -0.215 4.135 4.350 0.000 0.000 0.192 63 E C 1.282 177.825 176.600 -0.096 0.000 0.984 63 E CA 1.370 57.700 56.400 -0.117 0.000 0.806 63 E CB 0.052 29.688 29.700 -0.106 0.000 0.750 63 E HN 0.072 nan 8.360 nan 0.000 0.458 64 D N 0.890 121.234 120.400 -0.094 0.000 2.117 64 D HA -0.137 4.503 4.640 0.000 0.000 0.197 64 D C 2.077 178.303 176.300 -0.125 0.000 0.987 64 D CA 1.092 55.035 54.000 -0.095 0.000 0.829 64 D CB -0.195 40.556 40.800 -0.081 0.000 0.961 64 D HN 0.349 nan 8.370 nan 0.000 0.460 65 I N 0.513 121.007 120.570 -0.127 0.000 2.394 65 I HA -0.184 3.986 4.170 0.000 0.000 0.251 65 I C 2.542 178.613 176.117 -0.076 0.000 1.136 65 I CA 0.622 61.844 61.300 -0.130 0.000 1.425 65 I CB -0.072 37.875 38.000 -0.089 0.000 1.079 65 I HN -0.080 nan 8.210 nan 0.000 0.425 66 R N 1.313 121.775 120.500 -0.063 0.000 2.073 66 R HA -0.118 4.222 4.340 0.000 0.000 0.229 66 R C 2.295 178.590 176.300 -0.009 0.000 1.120 66 R CA 1.225 57.303 56.100 -0.037 0.000 0.967 66 R CB -0.119 30.155 30.300 -0.044 0.000 0.862 66 R HN 0.300 nan 8.270 nan 0.000 0.436 67 L N 1.033 122.248 121.223 -0.013 0.000 2.046 67 L HA -0.174 4.167 4.340 0.000 0.000 0.208 67 L C 2.693 179.638 176.870 0.125 0.000 1.077 67 L CA 1.637 56.504 54.840 0.045 0.000 0.747 67 L CB -0.373 41.675 42.059 -0.019 0.000 0.896 67 L HN 0.387 nan 8.230 nan 0.000 0.432 68 M N -1.473 118.147 119.600 0.033 0.000 2.619 68 M HA -0.048 4.433 4.480 0.000 0.000 0.251 68 M C 1.894 178.191 176.300 -0.005 0.000 1.106 68 M CA 1.267 56.577 55.300 0.018 0.000 1.086 68 M CB -0.142 32.420 32.600 -0.064 0.000 1.465 68 M HN -0.084 nan 8.290 nan 0.000 0.506 69 K N 1.582 121.979 120.400 -0.004 0.000 2.076 69 K HA -0.014 4.306 4.320 0.000 0.000 0.204 69 K C 1.500 178.099 176.600 -0.002 0.000 1.051 69 K CA 1.724 58.008 56.287 -0.005 0.000 0.949 69 K CB -0.108 32.388 32.500 -0.006 0.000 0.726 69 K HN 0.567 nan 8.250 nan 0.000 0.443 70 E N 0.259 120.479 120.200 0.033 0.000 2.204 70 E HA -0.158 4.192 4.350 0.000 0.000 0.194 70 E C 1.687 178.268 176.600 -0.031 0.000 0.989 70 E CA 0.744 57.174 56.400 0.050 0.000 0.824 70 E CB -0.165 29.622 29.700 0.145 0.000 0.756 70 E HN 0.098 nan 8.360 nan 0.000 0.477 71 L N 0.300 121.460 121.223 -0.104 0.000 2.127 71 L HA -0.087 4.253 4.340 0.000 0.000 0.211 71 L C 1.535 178.231 176.870 -0.291 0.000 1.089 71 L CA 2.196 56.823 54.840 -0.356 0.000 0.757 71 L CB -0.684 41.194 42.059 -0.303 0.000 0.899 71 L HN 0.332 nan 8.230 nan 0.000 0.434 72 G N -1.263 107.436 108.800 -0.167 0.000 2.132 72 G HA2 -0.276 3.685 3.960 0.000 0.000 0.234 72 G HA3 -0.276 3.685 3.960 0.000 0.000 0.234 72 G C 0.272 175.092 174.900 -0.134 0.000 0.989 72 G CA 0.252 45.260 45.100 -0.153 0.000 0.676 72 G HN 0.289 nan 8.290 nan 0.000 0.522 73 I N -0.157 120.359 120.570 -0.089 0.000 2.720 73 I HA 0.475 4.646 4.170 0.000 0.000 0.287 73 I C 1.634 177.795 176.117 0.073 0.000 1.090 73 I CA -0.500 60.801 61.300 0.001 0.000 1.384 73 I CB 0.908 38.937 38.000 0.048 0.000 1.420 73 I HN 0.137 nan 8.210 nan 0.000 0.575 74 R N 1.620 122.202 120.500 0.136 0.000 2.250 74 R HA 0.181 4.521 4.340 0.000 0.000 0.194 74 R C -0.248 176.137 176.300 0.143 0.000 0.927 74 R CA 0.520 56.698 56.100 0.130 0.000 1.052 74 R CB 0.349 30.732 30.300 0.138 0.000 1.055 74 R HN 0.804 nan 8.270 nan 0.000 0.537 75 T N -2.107 112.550 114.554 0.170 0.000 2.907 75 T HA 0.398 4.748 4.350 0.000 0.000 0.290 75 T C -1.424 173.453 174.700 0.294 0.000 1.066 75 T CA -0.619 61.606 62.100 0.209 0.000 1.012 75 T CB 2.020 70.998 68.868 0.182 0.000 1.184 75 T HN 0.009 nan 8.240 nan 0.000 0.522 76 Y N 0.827 121.231 120.300 0.174 0.000 2.332 76 Y HA 0.577 5.127 4.550 0.000 0.000 0.325 76 Y C -0.469 175.604 175.900 0.289 0.000 1.054 76 Y CA -1.497 56.717 58.100 0.189 0.000 1.119 76 Y CB 1.492 40.047 38.460 0.158 0.000 1.168 76 Y HN 0.843 nan 8.280 nan 0.000 0.439 77 R N 6.688 127.060 120.500 -0.213 0.000 2.265 77 R HA 0.560 4.900 4.340 0.000 0.000 0.314 77 R C -1.557 174.444 176.300 -0.498 0.000 1.053 77 R CA -0.206 55.737 56.100 -0.261 0.000 0.931 77 R CB 0.286 30.472 30.300 -0.191 0.000 1.024 77 R HN 0.548 nan 8.270 nan 0.000 0.457 78 F N 0.977 120.641 119.950 -0.476 0.000 2.613 78 F HA 0.605 5.132 4.527 0.000 0.000 0.314 78 F C -0.801 174.937 175.800 -0.102 0.000 1.075 78 F CA -1.238 56.563 58.000 -0.331 0.000 0.945 78 F CB 1.236 40.065 39.000 -0.285 0.000 1.310 78 F HN 0.448 nan 8.300 nan 0.000 0.467 79 S N 0.805 116.497 115.700 -0.012 0.000 2.690 79 S HA 0.822 5.292 4.470 0.000 0.000 0.291 79 S C -1.078 173.566 174.600 0.074 0.000 1.138 79 S CA -0.642 57.533 58.200 -0.042 0.000 1.013 79 S CB 1.642 64.883 63.200 0.068 0.000 1.053 79 S HN 0.744 nan 8.310 nan 0.000 0.539 80 V N 2.388 122.281 119.914 -0.034 0.000 2.407 80 V HA 0.426 4.546 4.120 0.000 0.000 0.278 80 V C 0.646 176.880 176.094 0.234 0.000 1.037 80 V CA -0.668 61.541 62.300 -0.152 0.000 0.900 80 V CB 1.294 32.962 31.823 -0.258 0.000 0.983 80 V HN 1.005 nan 8.190 nan 0.000 0.459 81 S N 5.656 121.597 115.700 0.401 0.000 2.437 81 S HA -0.010 4.461 4.470 0.000 0.000 0.304 81 S C 0.852 175.694 174.600 0.404 0.000 1.167 81 S CA -0.364 58.088 58.200 0.421 0.000 1.106 81 S CB -0.292 63.169 63.200 0.436 0.000 1.099 81 S HN 0.794 nan 8.310 nan 0.000 0.524 82 W N 7.479 128.784 121.300 0.007 0.000 2.301 82 W HA -0.092 4.568 4.660 0.000 0.000 0.325 82 W C -1.316 175.142 176.519 -0.103 0.000 1.250 82 W CA 1.495 58.590 57.345 -0.417 0.000 1.261 82 W CB -1.804 27.320 29.460 -0.560 0.000 1.157 82 W HN 0.596 nan 8.180 nan 0.000 0.473 83 P HA -0.096 nan 4.420 nan 0.000 0.239 83 P C 1.349 178.740 177.300 0.151 0.000 1.184 83 P CA 1.288 64.452 63.100 0.106 0.000 0.760 83 P CB -0.338 31.374 31.700 0.020 0.000 0.884 84 R N -0.682 119.953 120.500 0.224 0.000 2.127 84 R HA 0.070 4.410 4.340 0.000 0.000 0.217 84 R C 1.967 178.388 176.300 0.202 0.000 1.074 84 R CA 0.739 56.965 56.100 0.210 0.000 0.991 84 R CB -0.088 30.398 30.300 0.311 0.000 0.895 84 R HN 0.176 nan 8.270 nan 0.000 0.450 85 I N -0.755 119.963 120.570 0.247 0.000 2.556 85 I HA -0.004 4.166 4.170 0.000 0.000 0.251 85 I C 0.355 176.320 176.117 -0.253 0.000 1.105 85 I CA 1.015 62.368 61.300 0.089 0.000 1.436 85 I CB -0.255 37.926 38.000 0.302 0.000 1.139 85 I HN -0.100 nan 8.210 nan 0.000 0.438 86 F N 1.967 122.104 119.950 0.311 0.000 2.451 86 F HA 0.390 4.917 4.527 0.000 0.000 0.367 86 F C -1.722 174.138 175.800 0.100 0.000 1.100 86 F CA -2.082 56.054 58.000 0.226 0.000 1.171 86 F CB 0.545 39.738 39.000 0.322 0.000 1.405 86 F HN -0.141 nan 8.300 nan 0.000 0.482 87 P HA -0.181 nan 4.420 nan 0.000 0.222 87 P C 0.973 178.296 177.300 0.038 0.000 1.142 87 P CA 1.381 64.528 63.100 0.079 0.000 0.788 87 P CB 0.195 31.929 31.700 0.057 0.000 0.767 88 N N -2.284 116.457 118.700 0.069 0.000 2.250 88 N HA 0.117 4.857 4.740 0.000 0.000 0.190 88 N C 1.319 176.778 175.510 -0.085 0.000 1.116 88 N CA 0.897 53.944 53.050 -0.005 0.000 0.881 88 N CB 0.075 38.576 38.487 0.022 0.000 1.006 88 N HN 0.057 nan 8.380 nan 0.000 0.491 89 G N -0.315 108.467 108.800 -0.029 0.000 2.308 89 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 89 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 89 G C 0.744 175.648 174.900 0.007 0.000 1.032 89 G CA 0.435 45.427 45.100 -0.179 0.000 0.623 89 G HN 0.382 nan 8.290 nan 0.000 0.506 90 D N 0.394 120.786 120.400 -0.012 0.000 2.525 90 D HA 0.244 4.884 4.640 0.000 0.000 0.248 90 D C 2.129 178.416 176.300 -0.022 0.000 1.000 90 D CA 1.331 55.289 54.000 -0.071 0.000 0.923 90 D CB -0.195 40.577 40.800 -0.048 0.000 1.101 90 D HN 0.479 nan 8.370 nan 0.000 0.493 91 G N 1.241 110.136 108.800 0.157 0.000 3.107 91 G HA2 0.033 3.993 3.960 0.000 0.000 0.155 91 G HA3 0.033 3.993 3.960 0.000 0.000 0.155 91 G C 0.321 175.433 174.900 0.354 0.000 1.875 91 G CA -0.098 45.117 45.100 0.192 0.000 1.004 91 G HN 0.104 nan 8.290 nan 0.000 0.480 92 E N 0.341 120.718 120.200 0.296 0.000 2.277 92 E HA 0.376 4.726 4.350 0.000 0.000 0.274 92 E C -0.365 176.345 176.600 0.184 0.000 1.022 92 E CA -0.713 55.841 56.400 0.257 0.000 0.853 92 E CB 1.800 31.580 29.700 0.135 0.000 1.086 92 E HN 0.090 nan 8.360 nan 0.000 0.397 93 V N 2.329 122.272 119.914 0.048 0.000 2.843 93 V HA 0.006 4.126 4.120 0.000 0.000 0.305 93 V C 0.711 176.722 176.094 -0.138 0.000 1.065 93 V CA -0.471 61.634 62.300 -0.326 0.000 1.116 93 V CB 0.361 32.050 31.823 -0.223 0.000 0.968 93 V HN 0.686 nan 8.190 nan 0.000 0.487 94 N N 2.685 121.291 118.700 -0.157 0.000 2.457 94 N HA 0.142 4.882 4.740 0.000 0.000 0.250 94 N C 0.599 176.123 175.510 0.024 0.000 0.982 94 N CA -0.357 52.678 53.050 -0.024 0.000 0.941 94 N CB 1.729 40.222 38.487 0.009 0.000 1.120 94 N HN 0.712 nan 8.380 nan 0.000 0.505 95 Q N 3.602 123.430 119.800 0.047 0.000 2.297 95 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 95 Q C 0.959 177.033 176.000 0.122 0.000 0.962 95 Q CA 1.493 57.345 55.803 0.082 0.000 0.879 95 Q CB 0.276 29.051 28.738 0.062 0.000 0.947 95 Q HN 0.537 nan 8.270 nan 0.000 0.462 96 K N -1.382 119.084 120.400 0.110 0.000 2.116 96 K HA 0.055 4.375 4.320 0.000 0.000 0.203 96 K C 1.997 178.715 176.600 0.196 0.000 1.052 96 K CA 1.061 57.432 56.287 0.140 0.000 0.952 96 K CB -0.519 32.052 32.500 0.119 0.000 0.729 96 K HN 0.291 nan 8.250 nan 0.000 0.446 97 G N 2.502 111.415 108.800 0.188 0.000 2.446 97 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 97 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 97 G C 1.676 176.789 174.900 0.354 0.000 1.168 97 G CA 0.560 45.818 45.100 0.263 0.000 0.771 97 G HN 0.099 nan 8.290 nan 0.000 0.551 98 L N 0.470 121.887 121.223 0.323 0.000 2.042 98 L HA -0.097 4.243 4.340 0.000 0.000 0.210 98 L C 2.560 179.669 176.870 0.398 0.000 1.076 98 L CA 1.286 56.364 54.840 0.396 0.000 0.749 98 L CB -0.388 41.863 42.059 0.320 0.000 0.893 98 L HN 0.122 nan 8.230 nan 0.000 0.432 99 D N -0.991 119.597 120.400 0.314 0.000 2.144 99 D HA -0.238 4.402 4.640 0.000 0.000 0.199 99 D C 1.858 178.238 176.300 0.133 0.000 0.984 99 D CA 1.171 55.328 54.000 0.262 0.000 0.834 99 D CB -0.249 40.649 40.800 0.164 0.000 0.955 99 D HN 0.314 nan 8.370 nan 0.000 0.465 100 Y N 0.829 121.093 120.300 -0.060 0.000 2.097 100 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 100 Y C 1.963 177.607 175.900 -0.427 0.000 1.152 100 Y CA 1.553 59.442 58.100 -0.352 0.000 1.136 100 Y CB -0.784 37.407 38.460 -0.448 0.000 0.975 100 Y HN -0.039 nan 8.280 nan 0.000 0.498 101 Y N -0.610 119.500 120.300 -0.318 0.000 2.352 101 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 101 Y C 2.522 178.310 175.900 -0.186 0.000 1.136 101 Y CA 1.734 59.588 58.100 -0.411 0.000 1.227 101 Y CB -0.965 37.351 38.460 -0.241 0.000 0.991 101 Y HN 0.346 nan 8.280 nan 0.000 0.545 102 H N -0.919 118.306 119.070 0.258 0.000 2.389 102 H HA -0.060 4.496 4.556 0.000 0.000 0.299 102 H C 2.242 177.554 175.328 -0.027 0.000 1.081 102 H CA 1.297 57.465 56.048 0.201 0.000 1.345 102 H CB 0.100 29.915 29.762 0.088 0.000 1.393 102 H HN 0.148 nan 8.280 nan 0.000 0.520 103 R N -0.013 120.440 120.500 -0.079 0.000 2.081 103 R HA -0.107 4.233 4.340 0.000 0.000 0.235 103 R C 2.273 178.387 176.300 -0.310 0.000 1.131 103 R CA 1.357 57.347 56.100 -0.184 0.000 0.960 103 R CB -0.334 29.805 30.300 -0.269 0.000 0.856 103 R HN 0.156 nan 8.270 nan 0.000 0.436 104 V N 0.526 120.052 119.914 -0.646 0.000 2.261 104 V HA -0.218 3.902 4.120 0.000 0.000 0.246 104 V C 2.381 178.304 176.094 -0.285 0.000 1.047 104 V CA 1.690 63.644 62.300 -0.576 0.000 1.015 104 V CB -0.411 30.907 31.823 -0.841 0.000 0.642 104 V HN 0.117 nan 8.190 nan 0.000 0.446 105 V N 0.277 120.064 119.914 -0.212 0.000 2.343 105 V HA -0.245 3.875 4.120 0.000 0.000 0.247 105 V C 2.285 178.390 176.094 0.019 0.000 1.051 105 V CA 2.153 64.413 62.300 -0.067 0.000 1.036 105 V CB -0.717 31.163 31.823 0.095 0.000 0.654 105 V HN 0.569 nan 8.190 nan 0.000 0.451 106 D N -0.236 120.192 120.400 0.047 0.000 2.117 106 D HA -0.124 4.517 4.640 0.000 0.000 0.198 106 D C 2.028 178.347 176.300 0.032 0.000 0.982 106 D CA 0.885 54.919 54.000 0.057 0.000 0.828 106 D CB -0.281 40.557 40.800 0.063 0.000 0.967 106 D HN 0.211 nan 8.370 nan 0.000 0.464 107 L N 0.875 122.110 121.223 0.019 0.000 2.012 107 L HA -0.137 4.203 4.340 0.000 0.000 0.210 107 L C 2.410 179.285 176.870 0.007 0.000 1.073 107 L CA 1.291 56.145 54.840 0.023 0.000 0.748 107 L CB -1.001 41.092 42.059 0.056 0.000 0.891 107 L HN 0.075 nan 8.230 nan 0.000 0.431 108 L N -0.862 120.355 121.223 -0.009 0.000 1.989 108 L HA -0.264 4.076 4.340 0.000 0.000 0.211 108 L C 2.322 179.211 176.870 0.032 0.000 1.071 108 L CA 1.401 56.244 54.840 0.005 0.000 0.749 108 L CB -0.702 41.365 42.059 0.015 0.000 0.890 108 L HN 0.345 nan 8.230 nan 0.000 0.431 109 N N -0.088 118.635 118.700 0.038 0.000 2.166 109 N HA -0.178 4.562 4.740 0.000 0.000 0.186 109 N C 1.441 176.973 175.510 0.037 0.000 1.019 109 N CA 1.300 54.377 53.050 0.046 0.000 0.856 109 N CB -0.385 38.133 38.487 0.052 0.000 0.993 109 N HN 0.291 nan 8.380 nan 0.000 0.426 110 D N 0.527 120.945 120.400 0.030 0.000 2.182 110 D HA -0.066 4.574 4.640 0.000 0.000 0.201 110 D C 0.933 177.246 176.300 0.022 0.000 0.986 110 D CA 0.836 54.850 54.000 0.024 0.000 0.847 110 D CB -0.248 40.565 40.800 0.021 0.000 0.942 110 D HN 0.290 nan 8.370 nan 0.000 0.467 111 N N -0.490 118.222 118.700 0.021 0.000 2.270 111 N HA 0.097 4.837 4.740 0.000 0.000 0.198 111 N C 0.938 176.464 175.510 0.027 0.000 1.117 111 N CA 0.573 53.633 53.050 0.017 0.000 0.845 111 N CB 1.306 39.797 38.487 0.006 0.000 0.980 111 N HN 0.159 nan 8.380 nan 0.000 0.486 112 G N 1.453 110.276 108.800 0.037 0.000 2.143 112 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 112 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 112 G C -0.023 174.915 174.900 0.063 0.000 0.991 112 G CA -0.126 45.002 45.100 0.047 0.000 0.689 112 G HN 0.313 nan 8.290 nan 0.000 0.522 113 I N 1.194 121.805 120.570 0.068 0.000 2.312 113 I HA 0.291 4.461 4.170 0.000 0.000 0.290 113 I C 0.354 176.546 176.117 0.125 0.000 1.008 113 I CA -0.648 60.711 61.300 0.098 0.000 1.226 113 I CB 1.150 39.203 38.000 0.089 0.000 1.371 113 I HN 0.115 nan 8.210 nan 0.000 0.468 114 E N 8.179 128.467 120.200 0.147 0.000 2.265 114 E HA 0.154 4.504 4.350 0.000 0.000 0.272 114 E C -2.306 174.422 176.600 0.213 0.000 1.067 114 E CA -1.735 54.765 56.400 0.168 0.000 0.900 114 E CB 0.050 29.871 29.700 0.203 0.000 1.017 114 E HN 0.275 nan 8.360 nan 0.000 0.431 115 P HA -0.062 nan 4.420 nan 0.000 0.264 115 P C -1.073 176.301 177.300 0.123 0.000 1.193 115 P CA 0.315 63.578 63.100 0.272 0.000 0.763 115 P CB 0.242 32.076 31.700 0.223 0.000 0.810 116 F N 4.027 123.959 119.950 -0.031 0.000 2.434 116 F HA 0.330 4.857 4.527 0.000 0.000 0.367 116 F C -0.331 175.170 175.800 -0.499 0.000 1.093 116 F CA -0.750 57.117 58.000 -0.223 0.000 1.085 116 F CB 0.543 39.414 39.000 -0.216 0.000 1.322 116 F HN 0.259 nan 8.300 nan 0.000 0.452 117 C N 4.547 123.532 119.300 -0.525 0.000 2.307 117 C HA 0.664 5.124 4.460 0.000 0.000 0.340 117 C C 0.098 174.863 174.990 -0.376 0.000 1.275 117 C CA -0.105 58.398 59.018 -0.857 0.000 1.811 117 C CB -0.456 26.712 27.740 -0.954 0.000 2.372 117 C HN 0.843 nan 8.230 nan 0.000 0.531 118 T N 8.149 122.482 114.554 -0.368 0.000 2.743 118 T HA 0.263 4.614 4.350 0.000 0.000 0.292 118 T C 1.277 175.944 174.700 -0.055 0.000 0.972 118 T CA -0.377 61.668 62.100 -0.093 0.000 0.967 118 T CB 1.051 69.925 68.868 0.009 0.000 0.926 118 T HN 0.640 nan 8.240 nan 0.000 0.459 119 L N 1.691 122.937 121.223 0.038 0.000 2.005 119 L HA 0.080 4.421 4.340 0.000 0.000 0.207 119 L C 0.549 177.665 176.870 0.409 0.000 1.072 119 L CA 1.130 56.028 54.840 0.097 0.000 0.744 119 L CB -0.107 41.949 42.059 -0.006 0.000 0.895 119 L HN 0.595 nan 8.230 nan 0.000 0.433 120 Y N -0.110 120.296 120.300 0.176 0.000 2.402 120 Y HA 0.270 4.820 4.550 0.000 0.000 0.332 120 Y C -0.071 175.998 175.900 0.282 0.000 0.960 120 Y CA -0.724 57.542 58.100 0.277 0.000 1.228 120 Y CB 0.246 38.724 38.460 0.029 0.000 1.120 120 Y HN 0.020 nan 8.280 nan 0.000 0.491 121 H N 6.564 125.526 119.070 -0.180 0.000 2.500 121 H HA 0.140 4.696 4.556 0.000 0.000 0.243 121 H C -0.804 174.302 175.328 -0.371 0.000 1.318 121 H CA -0.198 55.656 56.048 -0.322 0.000 1.077 121 H CB -0.169 29.445 29.762 -0.247 0.000 1.748 121 H HN 1.001 nan 8.280 nan 0.000 0.556 122 W N -0.220 120.695 121.300 -0.642 0.000 1.124 122 W HA -0.203 4.457 4.660 0.000 0.000 0.238 122 W C -0.188 176.335 176.519 0.007 0.000 0.984 122 W CA 0.527 57.701 57.345 -0.284 0.000 0.381 122 W CB -2.066 27.296 29.460 -0.163 0.000 1.990 122 W HN 0.478 nan 8.180 nan 0.000 1.123 123 D N 1.411 121.894 120.400 0.138 0.000 2.631 123 D HA 0.425 5.065 4.640 0.000 0.000 0.227 123 D C 0.186 176.644 176.300 0.262 0.000 1.146 123 D CA -0.273 53.873 54.000 0.245 0.000 1.009 123 D CB -0.262 40.678 40.800 0.234 0.000 1.057 123 D HN 0.059 nan 8.370 nan 0.000 0.509 124 L N 1.368 122.790 121.223 0.332 0.000 2.455 124 L HA 0.282 4.622 4.340 0.000 0.000 0.272 124 L C -2.370 174.390 176.870 -0.183 0.000 1.174 124 L CA -1.572 53.341 54.840 0.121 0.000 0.869 124 L CB 0.362 42.515 42.059 0.156 0.000 1.130 124 L HN 0.038 nan 8.230 nan 0.000 0.474 125 P HA -0.026 nan 4.420 nan 0.000 0.261 125 P C -0.211 176.921 177.300 -0.279 0.000 1.183 125 P CA 0.124 62.987 63.100 -0.395 0.000 0.761 125 P CB 0.615 31.958 31.700 -0.595 0.000 0.785 126 Q N 5.070 124.772 119.800 -0.164 0.000 2.181 126 Q HA -0.226 4.114 4.340 0.000 0.000 0.205 126 Q C 1.946 177.865 176.000 -0.135 0.000 0.980 126 Q CA 2.385 58.115 55.803 -0.123 0.000 0.862 126 Q CB -1.122 27.576 28.738 -0.067 0.000 0.905 126 Q HN 0.512 nan 8.270 nan 0.000 0.429 127 A N 0.134 122.868 122.820 -0.143 0.000 1.917 127 A HA -0.183 4.137 4.320 0.000 0.000 0.219 127 A C 2.076 179.563 177.584 -0.161 0.000 1.182 127 A CA 1.697 53.657 52.037 -0.129 0.000 0.633 127 A CB -0.816 18.114 19.000 -0.116 0.000 0.819 127 A HN 0.469 nan 8.150 nan 0.000 0.448 128 L N -1.385 119.694 121.223 -0.241 0.000 2.156 128 L HA -0.168 4.172 4.340 0.000 0.000 0.208 128 L C 2.786 179.516 176.870 -0.234 0.000 1.095 128 L CA 1.463 56.139 54.840 -0.274 0.000 0.770 128 L CB -0.521 41.277 42.059 -0.436 0.000 0.914 128 L HN 0.439 nan 8.230 nan 0.000 0.439 129 Q N 0.664 120.337 119.800 -0.212 0.000 2.079 129 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 129 Q C 1.670 177.599 176.000 -0.117 0.000 0.974 129 Q CA 1.654 57.362 55.803 -0.158 0.000 0.840 129 Q CB -0.132 28.525 28.738 -0.136 0.000 0.898 129 Q HN 0.357 nan 8.270 nan 0.000 0.430 130 D N -0.249 120.087 120.400 -0.106 0.000 2.190 130 D HA -0.156 4.485 4.640 0.000 0.000 0.200 130 D C 0.953 177.207 176.300 -0.077 0.000 0.992 130 D CA 1.501 55.453 54.000 -0.080 0.000 0.854 130 D CB -0.239 40.519 40.800 -0.070 0.000 0.936 130 D HN 0.416 nan 8.370 nan 0.000 0.462 131 A N -0.884 121.879 122.820 -0.095 0.000 2.307 131 A HA 0.493 4.813 4.320 0.000 0.000 0.218 131 A C 1.668 179.203 177.584 -0.081 0.000 1.228 131 A CA 0.895 52.881 52.037 -0.084 0.000 0.857 131 A CB 0.101 19.044 19.000 -0.094 0.000 0.897 131 A HN 0.252 nan 8.150 nan 0.000 0.495 132 G N -2.631 106.117 108.800 -0.087 0.000 2.192 132 G HA2 0.212 4.172 3.960 0.000 0.000 0.193 132 G HA3 0.212 4.172 3.960 0.000 0.000 0.193 132 G C 1.479 176.333 174.900 -0.078 0.000 0.999 132 G CA 0.492 45.552 45.100 -0.068 0.000 0.659 132 G HN 2.082 nan 8.290 nan 0.000 0.503 133 G N -0.315 108.398 108.800 -0.144 0.000 2.614 133 G HA2 -0.337 3.623 3.960 0.000 0.000 0.303 133 G HA3 -0.337 3.623 3.960 0.000 0.000 0.303 133 G C 0.871 175.662 174.900 -0.183 0.000 1.270 133 G CA 1.034 46.001 45.100 -0.223 0.000 0.988 133 G HN 1.038 nan 8.290 nan 0.000 0.551 134 W N 1.635 122.919 121.300 -0.027 0.000 2.825 134 W HA 0.293 4.953 4.660 0.000 0.000 0.243 134 W C 2.588 179.173 176.519 0.110 0.000 1.293 134 W CA 0.541 57.892 57.345 0.011 0.000 1.403 134 W CB -0.187 29.224 29.460 -0.081 0.000 1.134 134 W HN 0.708 nan 8.180 nan 0.000 0.666 135 G N -0.065 108.868 108.800 0.223 0.000 2.448 135 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 135 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 135 G C 0.660 175.718 174.900 0.264 0.000 1.135 135 G CA 0.166 45.382 45.100 0.192 0.000 0.784 135 G HN -0.016 nan 8.290 nan 0.000 0.543 136 N N 0.216 118.992 118.700 0.127 0.000 2.434 136 N HA 0.197 4.937 4.740 0.000 0.000 0.272 136 N C 1.249 176.712 175.510 -0.079 0.000 1.040 136 N CA -0.417 52.641 53.050 0.014 0.000 0.956 136 N CB 0.969 39.428 38.487 -0.047 0.000 1.108 136 N HN 0.050 nan 8.380 nan 0.000 0.481 137 R N 2.191 122.559 120.500 -0.220 0.000 2.241 137 R HA -0.020 4.321 4.340 0.000 0.000 0.224 137 R C 1.614 177.837 176.300 -0.128 0.000 1.101 137 R CA 0.708 56.623 56.100 -0.307 0.000 0.995 137 R CB 0.153 30.272 30.300 -0.302 0.000 0.870 137 R HN 0.543 nan 8.270 nan 0.000 0.463 138 R N 0.011 120.454 120.500 -0.095 0.000 2.120 138 R HA -0.095 4.245 4.340 0.000 0.000 0.234 138 R C 1.615 177.874 176.300 -0.067 0.000 1.123 138 R CA 1.623 57.682 56.100 -0.069 0.000 0.975 138 R CB -0.063 30.195 30.300 -0.070 0.000 0.866 138 R HN 0.155 nan 8.270 nan 0.000 0.446 139 T N 1.052 115.535 114.554 -0.119 0.000 2.881 139 T HA -0.096 4.255 4.350 0.000 0.000 0.270 139 T C 1.735 176.415 174.700 -0.033 0.000 1.068 139 T CA 1.070 63.047 62.100 -0.204 0.000 1.131 139 T CB -0.099 68.467 68.868 -0.502 0.000 0.871 139 T HN 0.219 nan 8.240 nan 0.000 0.479 140 I N 1.180 121.807 120.570 0.094 0.000 2.208 140 I HA -0.264 3.906 4.170 0.000 0.000 0.245 140 I C 2.777 179.034 176.117 0.233 0.000 1.097 140 I CA 1.494 62.957 61.300 0.271 0.000 1.363 140 I CB -0.486 37.609 38.000 0.159 0.000 1.051 140 I HN 0.327 nan 8.210 nan 0.000 0.413 141 Q N 0.733 120.597 119.800 0.106 0.000 2.046 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 141 Q C 2.545 178.576 176.000 0.052 0.000 0.975 141 Q CA 1.532 57.372 55.803 0.062 0.000 0.836 141 Q CB -0.329 28.416 28.738 0.012 0.000 0.896 141 Q HN 0.566 nan 8.270 nan 0.000 0.428 142 A N 0.870 123.734 122.820 0.073 0.000 1.917 142 A HA -0.230 4.091 4.320 0.000 0.000 0.219 142 A C 1.886 179.607 177.584 0.229 0.000 1.182 142 A CA 1.403 53.514 52.037 0.125 0.000 0.633 142 A CB -0.797 18.297 19.000 0.156 0.000 0.819 142 A HN 0.421 nan 8.150 nan 0.000 0.448 143 F N 0.555 120.619 119.950 0.190 0.000 2.113 143 F HA -0.126 4.401 4.527 0.000 0.000 0.297 143 F C 2.321 178.094 175.800 -0.044 0.000 1.103 143 F CA 1.852 59.855 58.000 0.006 0.000 1.248 143 F CB -0.372 38.807 39.000 0.298 0.000 0.999 143 F HN 0.025 nan 8.300 nan 0.000 0.475 144 V N 0.734 120.623 119.914 -0.042 0.000 2.332 144 V HA -0.362 3.759 4.120 0.000 0.000 0.248 144 V C 2.434 178.381 176.094 -0.244 0.000 1.055 144 V CA 2.266 64.489 62.300 -0.128 0.000 1.038 144 V CB -0.983 30.855 31.823 0.024 0.000 0.651 144 V HN 0.493 nan 8.190 nan 0.000 0.450 145 Q N -0.435 119.247 119.800 -0.197 0.000 2.030 145 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 145 Q C 2.254 178.117 176.000 -0.228 0.000 0.986 145 Q CA 2.453 58.130 55.803 -0.211 0.000 0.843 145 Q CB -0.335 28.240 28.738 -0.271 0.000 0.904 145 Q HN 0.575 nan 8.270 nan 0.000 0.420 146 F N 1.080 120.723 119.950 -0.511 0.000 2.063 146 F HA -0.267 4.260 4.527 0.000 0.000 0.298 146 F C 2.066 177.508 175.800 -0.597 0.000 1.109 146 F CA 1.840 59.556 58.000 -0.472 0.000 1.212 146 F CB -0.984 37.378 39.000 -1.064 0.000 0.973 146 F HN 0.194 nan 8.300 nan 0.000 0.480 147 A N 0.117 122.269 122.820 -1.112 0.000 1.865 147 A HA -0.254 4.067 4.320 0.000 0.000 0.217 147 A C 2.154 178.959 177.584 -1.297 0.000 1.191 147 A CA 2.004 53.216 52.037 -1.376 0.000 0.623 147 A CB -1.176 17.158 19.000 -1.110 0.000 0.826 147 A HN 0.582 nan 8.150 nan 0.000 0.444 148 E N -0.957 118.855 120.200 -0.648 0.000 2.065 148 E HA -0.195 4.155 4.350 0.000 0.000 0.201 148 E C 2.149 178.630 176.600 -0.198 0.000 1.016 148 E CA 1.936 58.172 56.400 -0.274 0.000 0.818 148 E CB -0.465 29.169 29.700 -0.110 0.000 0.749 148 E HN 0.637 nan 8.360 nan 0.000 0.453 149 T N 0.949 115.419 114.554 -0.140 0.000 2.699 149 T HA -0.192 4.158 4.350 0.000 0.000 0.268 149 T C 1.752 176.451 174.700 -0.002 0.000 1.036 149 T CA 1.379 63.490 62.100 0.019 0.000 1.147 149 T CB -0.064 68.939 68.868 0.226 0.000 0.862 149 T HN 0.109 nan 8.240 nan 0.000 0.446 150 M N -0.014 119.466 119.600 -0.200 0.000 2.236 150 M HA 0.127 4.607 4.480 0.000 0.000 0.266 150 M C 1.957 178.390 176.300 0.222 0.000 1.070 150 M CA 1.049 56.358 55.300 0.015 0.000 1.137 150 M CB -1.209 31.206 32.600 -0.308 0.000 1.378 150 M HN 0.195 nan 8.290 nan 0.000 0.426 151 F N 1.106 120.980 119.950 -0.127 0.000 2.134 151 F HA -0.140 4.387 4.527 0.000 0.000 0.299 151 F C 2.577 178.386 175.800 0.015 0.000 1.097 151 F CA 1.255 59.109 58.000 -0.244 0.000 1.264 151 F CB -1.115 37.673 39.000 -0.353 0.000 1.001 151 F HN 0.182 nan 8.300 nan 0.000 0.479 152 R N -0.182 120.432 120.500 0.190 0.000 2.075 152 R HA -0.069 4.272 4.340 0.000 0.000 0.226 152 R C 2.099 178.478 176.300 0.132 0.000 1.114 152 R CA 0.946 57.118 56.100 0.121 0.000 0.972 152 R CB -0.337 29.994 30.300 0.051 0.000 0.869 152 R HN 0.113 nan 8.270 nan 0.000 0.437 153 E N 0.023 120.297 120.200 0.124 0.000 2.110 153 E HA -0.144 4.207 4.350 0.000 0.000 0.193 153 E C 0.826 177.306 176.600 -0.200 0.000 0.988 153 E CA 1.273 57.654 56.400 -0.030 0.000 0.804 153 E CB 0.075 29.734 29.700 -0.070 0.000 0.745 153 E HN 0.282 nan 8.360 nan 0.000 0.458 154 F N -0.501 119.644 119.950 0.326 0.000 2.708 154 F HA 0.131 4.659 4.527 0.000 0.000 0.300 154 F C 1.643 177.668 175.800 0.375 0.000 1.118 154 F CA -0.409 57.794 58.000 0.339 0.000 1.307 154 F CB -0.093 39.101 39.000 0.323 0.000 0.986 154 F HN 0.098 nan 8.300 nan 0.000 0.522 155 H N 0.581 119.838 119.070 0.312 0.000 2.306 155 H HA -0.228 4.328 4.556 0.000 0.000 0.289 155 H C 2.118 177.578 175.328 0.221 0.000 1.081 155 H CA 2.131 58.318 56.048 0.232 0.000 1.163 155 H CB -0.336 29.474 29.762 0.080 0.000 1.357 155 H HN 0.368 nan 8.280 nan 0.000 0.524 156 G N -0.702 108.022 108.800 -0.127 0.000 2.920 156 G HA2 -0.021 3.939 3.960 0.000 0.000 0.208 156 G HA3 -0.021 3.939 3.960 0.000 0.000 0.208 156 G C 1.443 176.331 174.900 -0.020 0.000 1.159 156 G CA -0.022 44.970 45.100 -0.180 0.000 0.784 156 G HN 0.426 nan 8.290 nan 0.000 0.535 157 K N -0.570 119.883 120.400 0.088 0.000 2.308 157 K HA 0.307 4.627 4.320 0.000 0.000 0.197 157 K C 0.278 176.912 176.600 0.058 0.000 1.049 157 K CA 0.323 56.681 56.287 0.119 0.000 0.991 157 K CB 0.723 33.371 32.500 0.246 0.000 0.836 157 K HN 0.232 nan 8.250 nan 0.000 0.500 158 I N 1.714 122.292 120.570 0.014 0.000 2.406 158 I HA 0.133 4.303 4.170 0.000 0.000 0.290 158 I C 0.310 176.266 176.117 -0.269 0.000 0.999 158 I CA -0.508 60.623 61.300 -0.281 0.000 1.124 158 I CB 1.959 39.474 38.000 -0.807 0.000 1.289 158 I HN -0.016 nan 8.210 nan 0.000 0.441 159 Q N 4.142 123.706 119.800 -0.394 0.000 2.217 159 Q HA 0.263 4.603 4.340 0.000 0.000 0.217 159 Q C -0.408 175.085 176.000 -0.845 0.000 0.844 159 Q CA 0.360 55.891 55.803 -0.454 0.000 0.957 159 Q CB 0.853 29.297 28.738 -0.489 0.000 1.127 159 Q HN 0.556 nan 8.270 nan 0.000 0.503 160 H N -1.071 117.611 119.070 -0.646 0.000 2.934 160 H HA 0.287 4.843 4.556 0.000 0.000 0.340 160 H C -1.265 173.511 175.328 -0.921 0.000 1.008 160 H CA -0.470 55.021 56.048 -0.928 0.000 1.317 160 H CB 0.587 29.256 29.762 -1.821 0.000 1.670 160 H HN -0.021 nan 8.280 nan 0.000 0.516 161 W N 3.310 124.363 121.300 -0.412 0.000 2.883 161 W HA 0.578 5.239 4.660 0.000 0.000 0.335 161 W C -0.864 175.575 176.519 -0.134 0.000 1.083 161 W CA -0.615 56.595 57.345 -0.225 0.000 1.233 161 W CB 1.612 30.968 29.460 -0.173 0.000 1.412 161 W HN 0.263 nan 8.180 nan 0.000 0.490 162 L N 2.362 123.700 121.223 0.192 0.000 2.362 162 L HA 0.455 4.795 4.340 0.000 0.000 0.275 162 L C 1.370 178.335 176.870 0.158 0.000 0.998 162 L CA -0.660 54.286 54.840 0.176 0.000 0.820 162 L CB 2.104 44.266 42.059 0.173 0.000 1.270 162 L HN 0.698 nan 8.230 nan 0.000 0.415 163 T N -0.488 114.172 114.554 0.176 0.000 2.639 163 T HA 0.011 4.361 4.350 0.000 0.000 0.261 163 T C 0.360 174.909 174.700 -0.251 0.000 1.053 163 T CA 1.136 63.280 62.100 0.073 0.000 1.158 163 T CB -0.152 68.913 68.868 0.328 0.000 0.863 163 T HN 0.145 nan 8.240 nan 0.000 0.413 164 F N 1.711 121.742 119.950 0.135 0.000 2.529 164 F HA 0.453 4.980 4.527 0.000 0.000 0.320 164 F C 0.105 175.934 175.800 0.048 0.000 1.118 164 F CA -1.504 56.544 58.000 0.080 0.000 0.915 164 F CB 1.576 40.500 39.000 -0.126 0.000 1.161 164 F HN 0.163 nan 8.300 nan 0.000 0.445 165 N N 3.504 122.326 118.700 0.202 0.000 2.414 165 N HA 0.108 4.848 4.740 0.000 0.000 0.256 165 N C -0.846 174.790 175.510 0.209 0.000 1.029 165 N CA 0.133 53.196 53.050 0.021 0.000 0.948 165 N CB 0.545 38.718 38.487 -0.523 0.000 1.102 165 N HN 0.807 nan 8.380 nan 0.000 0.496 166 E N 1.671 121.954 120.200 0.139 0.000 2.302 166 E HA -0.138 4.212 4.350 0.000 0.000 0.186 166 E C -2.000 174.586 176.600 -0.025 0.000 1.444 166 E CA -0.280 56.213 56.400 0.155 0.000 0.671 166 E CB -0.601 29.305 29.700 0.343 0.000 1.122 166 E HN 0.608 nan 8.360 nan 0.000 0.366 167 P HA -0.199 nan 4.420 nan 0.000 0.217 167 P C 1.173 178.088 177.300 -0.642 0.000 1.148 167 P CA 1.219 63.851 63.100 -0.780 0.000 0.828 167 P CB -0.025 30.709 31.700 -1.610 0.000 0.783 168 W N -0.061 121.010 121.300 -0.382 0.000 2.338 168 W HA -0.241 4.420 4.660 0.000 0.000 0.304 168 W C 2.075 178.528 176.519 -0.110 0.000 1.212 168 W CA 1.473 58.839 57.345 0.035 0.000 1.264 168 W CB -1.020 28.317 29.460 -0.206 0.000 1.142 168 W HN -0.062 nan 8.180 nan 0.000 0.512 169 C N 0.093 119.258 119.300 -0.226 0.000 2.453 169 C HA -0.163 4.297 4.460 0.000 0.000 0.277 169 C C 2.686 177.244 174.990 -0.719 0.000 1.262 169 C CA 1.193 59.904 59.018 -0.512 0.000 1.718 169 C CB -1.485 25.975 27.740 -0.467 0.000 2.031 169 C HN 0.345 nan 8.230 nan 0.000 0.480 170 I N 1.491 121.642 120.570 -0.697 0.000 2.194 170 I HA -0.268 3.903 4.170 0.000 0.000 0.246 170 I C 2.628 178.408 176.117 -0.562 0.000 1.093 170 I CA 1.932 62.868 61.300 -0.608 0.000 1.355 170 I CB -0.484 37.249 38.000 -0.445 0.000 1.046 170 I HN 0.353 nan 8.210 nan 0.000 0.413 171 A N 0.253 122.694 122.820 -0.632 0.000 1.859 171 A HA 0.007 4.327 4.320 0.000 0.000 0.212 171 A C 1.946 178.977 177.584 -0.921 0.000 1.238 171 A CA 0.949 52.532 52.037 -0.757 0.000 0.613 171 A CB -0.831 17.679 19.000 -0.816 0.000 0.904 171 A HN 0.240 nan 8.150 nan 0.000 0.457 172 F N -0.835 118.668 119.950 -0.745 0.000 2.179 172 F HA 0.092 4.619 4.527 0.000 0.000 0.292 172 F C 2.003 177.302 175.800 -0.834 0.000 1.089 172 F CA 0.858 58.357 58.000 -0.834 0.000 1.295 172 F CB -0.636 37.774 39.000 -0.982 0.000 1.041 172 F HN 0.191 nan 8.300 nan 0.000 0.487 173 L N -0.480 120.174 121.223 -0.948 0.000 2.083 173 L HA -0.167 4.174 4.340 0.000 0.000 0.209 173 L C 2.193 178.789 176.870 -0.457 0.000 1.083 173 L CA 1.746 56.206 54.840 -0.633 0.000 0.752 173 L CB -0.849 40.832 42.059 -0.629 0.000 0.899 173 L HN -0.003 nan 8.230 nan 0.000 0.433 174 S N -0.783 114.619 115.700 -0.497 0.000 2.439 174 S HA 0.065 4.535 4.470 0.000 0.000 0.224 174 S C 1.486 175.858 174.600 -0.379 0.000 1.029 174 S CA 0.785 58.730 58.200 -0.425 0.000 0.946 174 S CB -0.095 62.837 63.200 -0.447 0.000 0.797 174 S HN 0.543 nan 8.310 nan 0.000 0.504 175 N N -0.346 118.112 118.700 -0.403 0.000 2.257 175 N HA 0.238 4.979 4.740 0.000 0.000 0.200 175 N C 1.168 176.473 175.510 -0.341 0.000 1.163 175 N CA 0.215 53.055 53.050 -0.350 0.000 0.891 175 N CB 0.421 38.687 38.487 -0.369 0.000 1.067 175 N HN 0.258 nan 8.380 nan 0.000 0.497 176 M N 0.217 119.586 119.600 -0.385 0.000 2.800 176 M HA 0.297 4.777 4.480 0.000 0.000 0.257 176 M C 1.102 177.219 176.300 -0.305 0.000 1.309 176 M CA 1.206 56.266 55.300 -0.400 0.000 1.202 176 M CB 0.119 32.385 32.600 -0.557 0.000 1.273 176 M HN -0.098 nan 8.290 nan 0.000 0.528 177 L N -0.739 120.335 121.223 -0.249 0.000 2.616 177 L HA 0.396 4.736 4.340 0.000 0.000 0.229 177 L C 1.266 178.080 176.870 -0.093 0.000 1.110 177 L CA 0.415 55.177 54.840 -0.130 0.000 0.884 177 L CB -0.371 41.650 42.059 -0.063 0.000 1.115 177 L HN 0.562 nan 8.230 nan 0.000 0.481 178 G N 0.401 109.119 108.800 -0.137 0.000 2.187 178 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 178 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 178 G C 0.795 175.709 174.900 0.022 0.000 1.000 178 G CA 0.646 45.702 45.100 -0.074 0.000 0.718 178 G HN 0.207 nan 8.290 nan 0.000 0.519 179 V N -0.824 119.079 119.914 -0.018 0.000 2.649 179 V HA 0.138 4.258 4.120 0.000 0.000 0.248 179 V C 1.299 177.551 176.094 0.264 0.000 1.054 179 V CA 1.594 63.965 62.300 0.118 0.000 1.073 179 V CB -0.193 31.628 31.823 -0.003 0.000 0.699 179 V HN 0.647 nan 8.190 nan 0.000 0.463 180 H N -1.230 117.687 119.070 -0.255 0.000 2.670 180 H HA 0.652 5.208 4.556 0.000 0.000 0.361 180 H C 0.169 174.665 175.328 -1.386 0.000 1.169 180 H CA -0.648 55.043 56.048 -0.595 0.000 1.198 180 H CB 1.629 31.209 29.762 -0.302 0.000 1.700 180 H HN 0.339 nan 8.280 nan 0.000 0.542 181 A N 2.655 124.178 122.820 -2.162 0.000 2.546 181 A HA 0.026 4.346 4.320 0.000 0.000 0.243 181 A C -1.684 175.399 177.584 -0.836 0.000 1.063 181 A CA -0.795 50.154 52.037 -1.812 0.000 0.757 181 A CB -0.095 17.749 19.000 -1.927 0.000 0.991 181 A HN 0.591 nan 8.150 nan 0.000 0.503 182 P HA 0.141 nan 4.420 nan 0.000 0.255 182 P C 0.714 177.787 177.300 -0.379 0.000 1.248 182 P CA 0.909 63.732 63.100 -0.462 0.000 0.807 182 P CB 0.208 31.762 31.700 -0.243 0.000 1.150 183 G N 0.256 108.779 108.800 -0.462 0.000 2.204 183 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 183 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 183 G C -0.238 174.602 174.900 -0.099 0.000 1.062 183 G CA -0.334 44.657 45.100 -0.182 0.000 0.798 183 G HN 0.265 nan 8.290 nan 0.000 0.496 184 L N -0.131 120.990 121.223 -0.170 0.000 2.387 184 L HA 0.810 5.150 4.340 0.000 0.000 0.266 184 L C 0.951 177.723 176.870 -0.163 0.000 1.059 184 L CA -0.201 54.552 54.840 -0.145 0.000 0.801 184 L CB 1.859 43.821 42.059 -0.161 0.000 1.223 184 L HN 0.381 nan 8.230 nan 0.000 0.456 185 T N -1.501 112.966 114.554 -0.145 0.000 3.418 185 T HA 0.321 4.671 4.350 0.000 0.000 0.315 185 T C -0.603 173.996 174.700 -0.168 0.000 1.447 185 T CA -0.693 61.311 62.100 -0.159 0.000 1.641 185 T CB -0.172 68.631 68.868 -0.107 0.000 0.904 185 T HN 0.557 nan 8.240 nan 0.000 0.640 186 N N 2.603 121.176 118.700 -0.213 0.000 2.542 186 N HA 0.192 4.932 4.740 0.000 0.000 0.288 186 N C 0.342 175.696 175.510 -0.260 0.000 1.115 186 N CA -0.569 52.363 53.050 -0.198 0.000 0.924 186 N CB 2.102 40.494 38.487 -0.158 0.000 1.526 186 N HN 0.388 nan 8.380 nan 0.000 0.515 187 L N 2.226 123.287 121.223 -0.270 0.000 2.012 187 L HA -0.208 4.132 4.340 0.000 0.000 0.210 187 L C 2.125 178.805 176.870 -0.317 0.000 1.073 187 L CA 1.864 56.502 54.840 -0.337 0.000 0.748 187 L CB -0.030 41.861 42.059 -0.280 0.000 0.891 187 L HN 0.656 nan 8.230 nan 0.000 0.431 188 Q N -0.351 119.310 119.800 -0.231 0.000 2.061 188 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 188 Q C 1.935 177.809 176.000 -0.209 0.000 0.984 188 Q CA 2.779 58.466 55.803 -0.194 0.000 0.846 188 Q CB -0.502 28.157 28.738 -0.132 0.000 0.902 188 Q HN 0.436 nan 8.270 nan 0.000 0.421 189 T N 0.399 114.829 114.554 -0.206 0.000 2.684 189 T HA -0.187 4.163 4.350 0.000 0.000 0.267 189 T C 1.731 176.256 174.700 -0.293 0.000 1.036 189 T CA 1.664 63.639 62.100 -0.208 0.000 1.148 189 T CB -0.747 68.010 68.868 -0.185 0.000 0.863 189 T HN 0.485 nan 8.240 nan 0.000 0.436 190 A N 0.958 123.542 122.820 -0.393 0.000 1.908 190 A HA -0.070 4.250 4.320 0.000 0.000 0.218 190 A C 2.308 179.497 177.584 -0.659 0.000 1.181 190 A CA 1.423 53.093 52.037 -0.611 0.000 0.627 190 A CB -0.824 17.737 19.000 -0.731 0.000 0.818 190 A HN 0.539 nan 8.150 nan 0.000 0.445 191 I N -0.326 119.969 120.570 -0.459 0.000 2.252 191 I HA -0.204 3.966 4.170 0.000 0.000 0.245 191 I C 1.866 177.883 176.117 -0.168 0.000 1.102 191 I CA 1.272 62.432 61.300 -0.234 0.000 1.385 191 I CB -0.401 37.496 38.000 -0.172 0.000 1.064 191 I HN 0.234 nan 8.210 nan 0.000 0.414 192 D N 0.577 120.829 120.400 -0.246 0.000 2.092 192 D HA -0.163 4.477 4.640 0.000 0.000 0.193 192 D C 2.365 178.389 176.300 -0.459 0.000 0.994 192 D CA 1.253 55.032 54.000 -0.368 0.000 0.828 192 D CB -0.498 40.139 40.800 -0.272 0.000 0.963 192 D HN 0.109 nan 8.370 nan 0.000 0.450 193 V N 0.882 120.620 119.914 -0.294 0.000 2.332 193 V HA -0.193 3.927 4.120 0.000 0.000 0.248 193 V C 2.507 178.426 176.094 -0.291 0.000 1.055 193 V CA 2.131 64.295 62.300 -0.226 0.000 1.038 193 V CB -1.026 30.645 31.823 -0.253 0.000 0.651 193 V HN 0.284 nan 8.190 nan 0.000 0.450 194 G N -1.418 107.252 108.800 -0.217 0.000 2.408 194 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 194 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 194 G C 1.468 176.429 174.900 0.103 0.000 1.150 194 G CA 1.134 46.269 45.100 0.058 0.000 0.776 194 G HN 0.627 nan 8.290 nan 0.000 0.542 195 H N 0.015 119.068 119.070 -0.028 0.000 2.357 195 H HA 0.021 4.577 4.556 0.000 0.000 0.301 195 H C 2.293 177.656 175.328 0.059 0.000 1.082 195 H CA 1.779 57.846 56.048 0.031 0.000 1.342 195 H CB -0.378 29.362 29.762 -0.038 0.000 1.389 195 H HN 0.584 nan 8.280 nan 0.000 0.511 196 H N -0.866 118.125 119.070 -0.133 0.000 2.389 196 H HA -0.069 4.487 4.556 0.000 0.000 0.299 196 H C 2.150 177.354 175.328 -0.208 0.000 1.081 196 H CA 0.910 56.900 56.048 -0.097 0.000 1.345 196 H CB 0.125 29.966 29.762 0.130 0.000 1.393 196 H HN 0.377 nan 8.280 nan 0.000 0.520 197 L N -0.117 120.828 121.223 -0.463 0.000 2.275 197 L HA -0.062 4.278 4.340 0.000 0.000 0.215 197 L C 1.734 178.117 176.870 -0.811 0.000 1.119 197 L CA 1.384 55.521 54.840 -1.172 0.000 0.790 197 L CB -0.540 40.386 42.059 -1.889 0.000 0.919 197 L HN 0.197 nan 8.230 nan 0.000 0.443 198 L N -1.058 119.916 121.223 -0.414 0.000 2.131 198 L HA -0.052 4.288 4.340 0.000 0.000 0.206 198 L C 2.492 179.309 176.870 -0.088 0.000 1.087 198 L CA 0.573 55.290 54.840 -0.206 0.000 0.767 198 L CB -0.275 41.703 42.059 -0.135 0.000 0.917 198 L HN 0.175 nan 8.230 nan 0.000 0.441 199 V N 0.097 119.922 119.914 -0.149 0.000 2.307 199 V HA -0.264 3.856 4.120 0.000 0.000 0.245 199 V C 2.767 178.894 176.094 0.055 0.000 1.045 199 V CA 1.737 64.003 62.300 -0.057 0.000 1.024 199 V CB -0.943 30.830 31.823 -0.083 0.000 0.651 199 V HN 0.462 nan 8.190 nan 0.000 0.449 200 A N -0.309 122.575 122.820 0.107 0.000 1.908 200 A HA -0.324 3.997 4.320 0.000 0.000 0.218 200 A C 2.267 180.059 177.584 0.347 0.000 1.181 200 A CA 2.214 54.429 52.037 0.297 0.000 0.627 200 A CB -0.971 18.281 19.000 0.419 0.000 0.818 200 A HN 0.747 nan 8.150 nan 0.000 0.445 201 H N -0.265 118.934 119.070 0.216 0.000 2.290 201 H HA -0.135 4.421 4.556 0.000 0.000 0.298 201 H C 2.266 177.684 175.328 0.149 0.000 1.087 201 H CA 2.170 58.377 56.048 0.265 0.000 1.291 201 H CB -0.636 29.206 29.762 0.134 0.000 1.369 201 H HN 0.375 nan 8.280 nan 0.000 0.492 202 G N 1.028 109.756 108.800 -0.120 0.000 2.408 202 G HA2 -0.153 3.808 3.960 0.000 0.000 0.217 202 G HA3 -0.153 3.808 3.960 0.000 0.000 0.217 202 G C 2.157 177.001 174.900 -0.093 0.000 1.150 202 G CA 0.602 45.603 45.100 -0.165 0.000 0.776 202 G HN 0.379 nan 8.290 nan 0.000 0.542 203 L N 0.810 122.033 121.223 0.001 0.000 2.083 203 L HA -0.074 4.266 4.340 0.000 0.000 0.209 203 L C 3.125 180.031 176.870 0.060 0.000 1.083 203 L CA 1.147 56.011 54.840 0.040 0.000 0.752 203 L CB -0.274 41.834 42.059 0.082 0.000 0.899 203 L HN 0.176 nan 8.230 nan 0.000 0.433 204 S N -0.686 115.074 115.700 0.100 0.000 2.402 204 S HA -0.112 4.358 4.470 0.000 0.000 0.229 204 S C 1.999 176.679 174.600 0.134 0.000 1.021 204 S CA 0.909 59.206 58.200 0.163 0.000 0.974 204 S CB -0.078 63.276 63.200 0.256 0.000 0.800 204 S HN 0.168 nan 8.310 nan 0.000 0.484 205 V N 2.125 121.998 119.914 -0.068 0.000 2.358 205 V HA -0.121 3.999 4.120 0.000 0.000 0.246 205 V C 2.535 178.616 176.094 -0.022 0.000 1.047 205 V CA 1.365 63.591 62.300 -0.124 0.000 1.035 205 V CB -0.577 31.098 31.823 -0.246 0.000 0.658 205 V HN 0.372 nan 8.190 nan 0.000 0.452 206 R N -0.001 120.486 120.500 -0.020 0.000 2.097 206 R HA -0.173 4.167 4.340 0.000 0.000 0.236 206 R C 2.551 178.856 176.300 0.009 0.000 1.135 206 R CA 1.531 57.629 56.100 -0.004 0.000 0.934 206 R CB -0.544 29.755 30.300 -0.003 0.000 0.846 206 R HN 0.352 nan 8.270 nan 0.000 0.431 207 R N 0.286 120.814 120.500 0.047 0.000 2.103 207 R HA -0.159 4.181 4.340 0.000 0.000 0.242 207 R C 2.089 178.380 176.300 -0.014 0.000 1.142 207 R CA 1.284 57.419 56.100 0.059 0.000 0.960 207 R CB -1.142 29.247 30.300 0.149 0.000 0.858 207 R HN 0.279 nan 8.270 nan 0.000 0.439 208 F N 2.171 121.947 119.950 -0.289 0.000 2.126 208 F HA -0.233 4.294 4.527 0.000 0.000 0.299 208 F C 2.260 177.809 175.800 -0.418 0.000 1.096 208 F CA 1.674 59.236 58.000 -0.731 0.000 1.255 208 F CB 0.041 38.456 39.000 -0.975 0.000 0.997 208 F HN -0.080 nan 8.300 nan 0.000 0.479 209 R N 0.248 120.679 120.500 -0.116 0.000 2.093 209 R HA -0.069 4.271 4.340 0.000 0.000 0.224 209 R C 1.980 178.183 176.300 -0.162 0.000 1.101 209 R CA 1.496 57.517 56.100 -0.132 0.000 0.979 209 R CB -0.786 29.502 30.300 -0.019 0.000 0.877 209 R HN 0.425 nan 8.270 nan 0.000 0.441 210 E N 1.132 121.258 120.200 -0.123 0.000 2.106 210 E HA -0.061 4.289 4.350 0.000 0.000 0.192 210 E C 1.874 178.392 176.600 -0.137 0.000 0.984 210 E CA 0.736 57.075 56.400 -0.102 0.000 0.806 210 E CB -0.021 29.642 29.700 -0.062 0.000 0.750 210 E HN 0.226 nan 8.360 nan 0.000 0.458 211 L N -0.065 121.047 121.223 -0.185 0.000 2.552 211 L HA 0.102 4.442 4.340 0.000 0.000 0.227 211 L C 1.258 177.961 176.870 -0.278 0.000 1.146 211 L CA 0.256 54.971 54.840 -0.207 0.000 0.858 211 L CB -0.314 41.635 42.059 -0.185 0.000 0.969 211 L HN 0.258 nan 8.230 nan 0.000 0.451 212 G N 1.027 109.643 108.800 -0.307 0.000 2.283 212 G HA2 -0.285 3.676 3.960 0.000 0.000 0.280 212 G HA3 -0.285 3.676 3.960 0.000 0.000 0.280 212 G C 0.347 175.060 174.900 -0.312 0.000 1.029 212 G CA 0.491 45.415 45.100 -0.292 0.000 0.840 212 G HN 0.324 nan 8.290 nan 0.000 0.505 213 T N 0.850 115.047 114.554 -0.595 0.000 2.932 213 T HA 0.432 4.782 4.350 0.000 0.000 0.312 213 T C 1.202 175.573 174.700 -0.549 0.000 1.071 213 T CA 0.455 62.244 62.100 -0.519 0.000 1.128 213 T CB 1.112 69.304 68.868 -1.127 0.000 0.984 213 T HN 1.224 nan 8.240 nan 0.000 0.549 214 S N 1.187 116.729 115.700 -0.263 0.000 2.601 214 S HA 0.686 5.156 4.470 0.000 0.000 0.271 214 S C 0.817 175.479 174.600 0.105 0.000 1.305 214 S CA -0.137 57.967 58.200 -0.161 0.000 1.022 214 S CB 0.796 63.811 63.200 -0.309 0.000 0.940 214 S HN 1.536 nan 8.310 nan 0.000 0.525 215 G N 1.512 110.361 108.800 0.081 0.000 2.508 215 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 215 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 215 G C -0.850 174.199 174.900 0.248 0.000 1.287 215 G CA -0.076 45.084 45.100 0.101 0.000 0.916 215 G HN 1.471 nan 8.290 nan 0.000 0.574 216 Q N -1.106 118.782 119.800 0.146 0.000 2.456 216 Q HA 0.839 5.179 4.340 0.000 0.000 0.283 216 Q C -0.925 174.982 176.000 -0.155 0.000 1.084 216 Q CA -1.150 54.673 55.803 0.034 0.000 0.801 216 Q CB 2.889 31.644 28.738 0.028 0.000 1.434 216 Q HN 1.284 nan 8.270 nan 0.000 0.419 217 I N 0.419 120.788 120.570 -0.335 0.000 2.656 217 I HA 0.782 4.952 4.170 0.000 0.000 0.292 217 I C -1.095 174.940 176.117 -0.137 0.000 1.144 217 I CA -0.456 60.592 61.300 -0.419 0.000 1.038 217 I CB 2.076 39.385 38.000 -1.152 0.000 1.244 217 I HN 0.944 nan 8.210 nan 0.000 0.420 218 G N 6.448 115.258 108.800 0.017 0.000 2.815 218 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 218 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 218 G C -2.050 172.967 174.900 0.195 0.000 1.277 218 G CA -0.575 44.604 45.100 0.133 0.000 0.795 218 G HN 0.636 nan 8.290 nan 0.000 0.528 219 I N -0.722 119.947 120.570 0.165 0.000 2.828 219 I HA 0.713 4.883 4.170 0.000 0.000 0.302 219 I C -0.643 175.547 176.117 0.122 0.000 1.101 219 I CA -1.412 59.962 61.300 0.123 0.000 1.031 219 I CB 2.328 40.276 38.000 -0.086 0.000 1.231 219 I HN 0.698 nan 8.210 nan 0.000 0.427 220 A N 7.638 130.527 122.820 0.114 0.000 2.938 220 A HA 0.562 4.882 4.320 0.000 0.000 0.344 220 A C -2.692 174.955 177.584 0.106 0.000 1.142 220 A CA -1.480 50.624 52.037 0.112 0.000 0.841 220 A CB -0.284 18.769 19.000 0.088 0.000 1.083 220 A HN 0.406 nan 8.150 nan 0.000 0.479 221 P HA 0.045 nan 4.420 nan 0.000 0.268 221 P C -0.526 176.900 177.300 0.209 0.000 1.205 221 P CA -0.045 63.148 63.100 0.156 0.000 0.771 221 P CB 0.699 32.531 31.700 0.220 0.000 0.858 222 N N 2.259 121.107 118.700 0.248 0.000 2.518 222 N HA 0.119 4.859 4.740 0.000 0.000 0.266 222 N C -0.774 174.954 175.510 0.363 0.000 1.196 222 N CA -0.298 52.932 53.050 0.300 0.000 0.947 222 N CB 0.477 39.162 38.487 0.329 0.000 1.098 222 N HN 0.148 nan 8.380 nan 0.000 0.450 223 V N 1.357 121.439 119.914 0.281 0.000 2.409 223 V HA 0.357 4.478 4.120 0.000 0.000 0.291 223 V C -0.185 175.962 176.094 0.088 0.000 1.020 223 V CA -0.593 61.860 62.300 0.254 0.000 0.848 223 V CB 1.252 33.251 31.823 0.294 0.000 0.990 223 V HN 0.983 nan 8.190 nan 0.000 0.430 224 S N 6.006 121.630 115.700 -0.127 0.000 2.565 224 S HA 0.645 5.115 4.470 0.000 0.000 0.290 224 S C -0.892 173.749 174.600 0.070 0.000 1.150 224 S CA -0.654 57.362 58.200 -0.306 0.000 1.058 224 S CB 1.633 64.278 63.200 -0.925 0.000 1.032 224 S HN 0.824 nan 8.310 nan 0.000 0.510 225 W N 1.702 122.911 121.300 -0.151 0.000 2.756 225 W HA 0.582 5.242 4.660 0.000 0.000 0.333 225 W C -1.278 175.177 176.519 -0.107 0.000 1.025 225 W CA -0.800 56.486 57.345 -0.098 0.000 1.246 225 W CB 1.994 31.480 29.460 0.044 0.000 1.358 225 W HN 1.046 nan 8.180 nan 0.000 0.444 226 A N 4.319 126.700 122.820 -0.732 0.000 2.365 226 A HA 0.792 5.112 4.320 0.000 0.000 0.318 226 A C -1.985 175.197 177.584 -0.671 0.000 1.091 226 A CA -0.546 51.176 52.037 -0.525 0.000 0.763 226 A CB 2.188 20.953 19.000 -0.391 0.000 1.248 226 A HN 0.322 nan 8.150 nan 0.000 0.442 227 V N 3.969 123.665 119.914 -0.363 0.000 2.588 227 V HA 0.562 4.682 4.120 0.000 0.000 0.304 227 V C -2.356 173.661 176.094 -0.128 0.000 1.042 227 V CA -1.847 60.302 62.300 -0.251 0.000 0.877 227 V CB 2.613 34.376 31.823 -0.101 0.000 0.996 227 V HN 0.859 nan 8.190 nan 0.000 0.425 228 P HA 0.100 nan 4.420 nan 0.000 0.275 228 P C -0.122 177.194 177.300 0.027 0.000 1.227 228 P CA 0.047 63.122 63.100 -0.041 0.000 0.781 228 P CB 0.940 32.605 31.700 -0.059 0.000 0.906 229 Y N 3.066 123.336 120.300 -0.051 0.000 2.163 229 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 229 Y C 1.489 177.377 175.900 -0.021 0.000 1.136 229 Y CA 1.974 60.056 58.100 -0.031 0.000 1.147 229 Y CB -0.064 38.381 38.460 -0.025 0.000 0.987 229 Y HN 0.475 nan 8.280 nan 0.000 0.509 230 S N -1.751 113.991 115.700 0.071 0.000 2.768 230 S HA 0.248 4.718 4.470 0.000 0.000 0.300 230 S C 0.880 175.465 174.600 -0.024 0.000 1.122 230 S CA -0.075 58.112 58.200 -0.021 0.000 0.995 230 S CB 1.097 64.335 63.200 0.063 0.000 1.195 230 S HN 0.319 nan 8.310 nan 0.000 0.547 231 T N -0.939 113.597 114.554 -0.031 0.000 3.107 231 T HA 0.215 4.565 4.350 0.000 0.000 0.249 231 T C 0.831 175.518 174.700 -0.022 0.000 1.096 231 T CA 0.136 62.217 62.100 -0.032 0.000 1.012 231 T CB -1.029 67.818 68.868 -0.035 0.000 0.977 231 T HN 0.835 nan 8.240 nan 0.000 0.527 232 S N 1.359 117.056 115.700 -0.005 0.000 2.560 232 S HA 0.137 4.607 4.470 0.000 0.000 0.284 232 S C 1.162 175.744 174.600 -0.029 0.000 1.327 232 S CA -0.665 57.531 58.200 -0.006 0.000 1.055 232 S CB 0.933 64.146 63.200 0.022 0.000 0.868 232 S HN 0.169 nan 8.310 nan 0.000 0.506 233 E N 2.038 122.211 120.200 -0.045 0.000 2.130 233 E HA -0.222 4.128 4.350 0.000 0.000 0.196 233 E C 2.074 178.616 176.600 -0.096 0.000 0.998 233 E CA 1.924 58.280 56.400 -0.073 0.000 0.806 233 E CB -0.424 29.231 29.700 -0.074 0.000 0.738 233 E HN 1.030 nan 8.360 nan 0.000 0.459 234 E N 0.620 120.765 120.200 -0.092 0.000 2.106 234 E HA -0.176 4.174 4.350 0.000 0.000 0.192 234 E C 1.240 177.816 176.600 -0.039 0.000 0.984 234 E CA 1.237 57.549 56.400 -0.147 0.000 0.806 234 E CB -0.130 29.451 29.700 -0.197 0.000 0.750 234 E HN 0.016 nan 8.360 nan 0.000 0.458 235 D N 1.192 121.606 120.400 0.024 0.000 2.144 235 D HA -0.107 4.533 4.640 0.000 0.000 0.200 235 D C 1.762 178.035 176.300 -0.044 0.000 0.978 235 D CA 1.016 55.038 54.000 0.038 0.000 0.833 235 D CB -0.124 40.711 40.800 0.057 0.000 0.961 235 D HN 0.182 nan 8.370 nan 0.000 0.470 236 K N 0.497 120.852 120.400 -0.075 0.000 2.026 236 K HA -0.112 4.208 4.320 0.000 0.000 0.208 236 K C 1.972 178.475 176.600 -0.161 0.000 1.048 236 K CA 1.270 57.486 56.287 -0.120 0.000 0.929 236 K CB -0.043 32.392 32.500 -0.110 0.000 0.713 236 K HN 0.037 nan 8.250 nan 0.000 0.439 237 A N 0.978 123.701 122.820 -0.162 0.000 1.902 237 A HA -0.111 4.209 4.320 0.000 0.000 0.217 237 A C 2.293 179.756 177.584 -0.201 0.000 1.181 237 A CA 1.872 53.789 52.037 -0.200 0.000 0.623 237 A CB -0.727 18.154 19.000 -0.199 0.000 0.818 237 A HN 0.478 nan 8.150 nan 0.000 0.443 238 A N -1.102 121.626 122.820 -0.153 0.000 1.933 238 A HA -0.168 4.152 4.320 0.000 0.000 0.218 238 A C 2.280 179.743 177.584 -0.202 0.000 1.175 238 A CA 1.711 53.658 52.037 -0.151 0.000 0.628 238 A CB -1.182 17.813 19.000 -0.009 0.000 0.814 238 A HN 0.600 nan 8.150 nan 0.000 0.444 239 C N -1.220 117.960 119.300 -0.199 0.000 2.457 239 C HA 0.171 4.631 4.460 0.000 0.000 0.278 239 C C 3.295 178.117 174.990 -0.279 0.000 1.309 239 C CA 0.479 59.337 59.018 -0.267 0.000 1.735 239 C CB -1.234 26.327 27.740 -0.299 0.000 1.992 239 C HN 0.706 nan 8.230 nan 0.000 0.493 240 A N 0.883 123.572 122.820 -0.218 0.000 1.877 240 A HA -0.194 4.126 4.320 0.000 0.000 0.216 240 A C 2.245 179.879 177.584 0.084 0.000 1.186 240 A CA 1.440 53.403 52.037 -0.124 0.000 0.620 240 A CB -0.528 18.313 19.000 -0.265 0.000 0.822 240 A HN 0.648 nan 8.150 nan 0.000 0.443 241 R N -1.082 119.417 120.500 -0.001 0.000 2.083 241 R HA -0.107 4.233 4.340 0.000 0.000 0.237 241 R C 2.359 178.489 176.300 -0.283 0.000 1.137 241 R CA 1.903 57.872 56.100 -0.218 0.000 0.951 241 R CB -0.919 29.038 30.300 -0.571 0.000 0.851 241 R HN 0.529 nan 8.270 nan 0.000 0.434 242 T N 1.418 115.803 114.554 -0.281 0.000 2.684 242 T HA -0.127 4.223 4.350 0.000 0.000 0.267 242 T C 1.931 176.493 174.700 -0.230 0.000 1.036 242 T CA 1.399 63.332 62.100 -0.278 0.000 1.148 242 T CB -0.173 68.518 68.868 -0.294 0.000 0.863 242 T HN 0.149 nan 8.240 nan 0.000 0.436 243 I N 0.707 121.144 120.570 -0.221 0.000 2.202 243 I HA -0.140 4.030 4.170 0.000 0.000 0.242 243 I C 2.684 178.831 176.117 0.049 0.000 1.091 243 I CA 1.019 62.222 61.300 -0.160 0.000 1.368 243 I CB -0.299 37.505 38.000 -0.328 0.000 1.058 243 I HN 0.147 nan 8.210 nan 0.000 0.410 244 S N 0.540 116.304 115.700 0.106 0.000 2.428 244 S HA -0.087 4.384 4.470 0.000 0.000 0.230 244 S C 1.841 176.566 174.600 0.207 0.000 1.014 244 S CA 0.823 59.175 58.200 0.252 0.000 0.957 244 S CB -0.212 63.201 63.200 0.355 0.000 0.784 244 S HN 0.250 nan 8.310 nan 0.000 0.499 245 L N 0.897 122.143 121.223 0.038 0.000 2.156 245 L HA 0.016 4.356 4.340 0.000 0.000 0.208 245 L C 1.863 178.951 176.870 0.364 0.000 1.095 245 L CA 1.818 56.665 54.840 0.012 0.000 0.770 245 L CB -0.549 41.372 42.059 -0.230 0.000 0.914 245 L HN 0.234 nan 8.230 nan 0.000 0.439 246 H N -1.553 117.615 119.070 0.162 0.000 2.299 246 H HA -0.072 4.484 4.556 0.000 0.000 0.302 246 H C 2.325 177.958 175.328 0.508 0.000 1.078 246 H CA 1.954 58.154 56.048 0.253 0.000 1.323 246 H CB 0.074 29.777 29.762 -0.099 0.000 1.381 246 H HN 0.534 nan 8.280 nan 0.000 0.498 247 S N -0.918 115.102 115.700 0.533 0.000 2.694 247 S HA -0.029 4.441 4.470 0.000 0.000 0.225 247 S C 1.710 176.603 174.600 0.488 0.000 1.012 247 S CA 0.308 58.818 58.200 0.516 0.000 0.896 247 S CB 0.002 63.491 63.200 0.482 0.000 0.838 247 S HN 0.264 nan 8.310 nan 0.000 0.604 248 D N 0.401 121.094 120.400 0.488 0.000 2.182 248 D HA -0.116 4.524 4.640 0.000 0.000 0.201 248 D C 1.398 177.880 176.300 0.303 0.000 0.986 248 D CA 0.990 55.262 54.000 0.453 0.000 0.847 248 D CB -0.268 40.824 40.800 0.488 0.000 0.942 248 D HN 0.502 nan 8.370 nan 0.000 0.467 249 W N 0.372 121.711 121.300 0.064 0.000 2.392 249 W HA -0.133 4.528 4.660 0.000 0.000 0.279 249 W C 1.688 177.997 176.519 -0.350 0.000 1.225 249 W CA 0.939 58.212 57.345 -0.120 0.000 1.233 249 W CB -0.329 28.985 29.460 -0.244 0.000 1.122 249 W HN -0.072 nan 8.180 nan 0.000 0.561 250 F N -1.886 118.213 119.950 0.249 0.000 2.505 250 F HA 0.113 4.640 4.527 0.000 0.000 0.289 250 F C 1.969 177.705 175.800 -0.106 0.000 1.101 250 F CA 0.672 58.687 58.000 0.025 0.000 1.446 250 F CB -0.903 38.145 39.000 0.081 0.000 1.123 250 F HN -0.312 nan 8.300 nan 0.000 0.564 251 L N -0.368 120.909 121.223 0.091 0.000 2.270 251 L HA -0.049 4.291 4.340 0.000 0.000 0.210 251 L C 2.359 179.079 176.870 -0.251 0.000 1.104 251 L CA 0.872 55.648 54.840 -0.106 0.000 0.804 251 L CB -0.383 41.554 42.059 -0.203 0.000 0.937 251 L HN 0.226 nan 8.230 nan 0.000 0.450 252 Q N 0.360 120.107 119.800 -0.087 0.000 2.163 252 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 252 Q C -0.638 175.294 176.000 -0.113 0.000 0.954 252 Q CA 0.720 56.538 55.803 0.024 0.000 0.851 252 Q CB -0.277 28.553 28.738 0.154 0.000 0.928 252 Q HN 0.273 nan 8.270 nan 0.000 0.459 253 P HA -0.172 nan 4.420 nan 0.000 0.215 253 P C 1.008 178.169 177.300 -0.232 0.000 1.153 253 P CA 1.282 64.153 63.100 -0.383 0.000 0.853 253 P CB -0.043 31.236 31.700 -0.702 0.000 0.788 254 I N -2.805 117.623 120.570 -0.237 0.000 2.179 254 I HA -0.262 3.908 4.170 0.000 0.000 0.242 254 I C 2.094 178.007 176.117 -0.340 0.000 1.088 254 I CA 1.758 62.888 61.300 -0.284 0.000 1.357 254 I CB -0.510 37.265 38.000 -0.376 0.000 1.051 254 I HN -0.051 nan 8.210 nan 0.000 0.409 255 Y N -0.146 120.059 120.300 -0.158 0.000 2.476 255 Y HA 0.021 4.571 4.550 0.000 0.000 0.283 255 Y C 2.040 177.947 175.900 0.012 0.000 1.109 255 Y CA 0.618 58.671 58.100 -0.078 0.000 1.246 255 Y CB 0.242 38.609 38.460 -0.155 0.000 1.068 255 Y HN 0.150 nan 8.280 nan 0.000 0.552 256 Q N -1.495 118.383 119.800 0.130 0.000 2.140 256 Q HA 0.265 4.605 4.340 0.000 0.000 0.227 256 Q C 1.052 177.076 176.000 0.040 0.000 0.798 256 Q CA 0.394 56.268 55.803 0.118 0.000 0.987 256 Q CB 1.471 30.315 28.738 0.176 0.000 1.161 256 Q HN 0.393 nan 8.270 nan 0.000 0.480 257 G N 1.577 110.366 108.800 -0.019 0.000 2.153 257 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 257 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 257 G C 0.032 174.901 174.900 -0.052 0.000 0.994 257 G CA 0.544 45.619 45.100 -0.041 0.000 0.698 257 G HN 0.464 nan 8.290 nan 0.000 0.521 258 S N -1.596 114.054 115.700 -0.083 0.000 2.547 258 S HA 0.675 5.145 4.470 0.000 0.000 0.270 258 S C -0.640 173.864 174.600 -0.160 0.000 1.150 258 S CA -1.175 56.983 58.200 -0.069 0.000 0.850 258 S CB 1.533 64.749 63.200 0.027 0.000 1.118 258 S HN 0.533 nan 8.310 nan 0.000 0.461 259 Y N 1.280 121.484 120.300 -0.159 0.000 2.397 259 Y HA 0.359 4.909 4.550 0.000 0.000 0.335 259 Y C -2.220 173.631 175.900 -0.082 0.000 1.213 259 Y CA -1.343 56.577 58.100 -0.300 0.000 1.391 259 Y CB 0.235 38.420 38.460 -0.459 0.000 1.293 259 Y HN 0.436 nan 8.280 nan 0.000 0.557 260 P HA -0.084 nan 4.420 nan 0.000 0.256 260 P C 0.167 177.613 177.300 0.243 0.000 1.189 260 P CA 0.357 63.615 63.100 0.264 0.000 0.808 260 P CB 0.611 32.495 31.700 0.306 0.000 0.793 261 Q N 4.698 124.650 119.800 0.252 0.000 2.112 261 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 261 Q C 1.499 177.635 176.000 0.226 0.000 0.987 261 Q CA 2.070 58.000 55.803 0.212 0.000 0.858 261 Q CB -0.968 27.878 28.738 0.180 0.000 0.905 261 Q HN 0.554 nan 8.270 nan 0.000 0.420 262 F N -1.319 118.679 119.950 0.079 0.000 2.216 262 F HA -0.062 4.466 4.527 0.000 0.000 0.300 262 F C 1.511 177.325 175.800 0.023 0.000 1.085 262 F CA 1.026 59.052 58.000 0.043 0.000 1.326 262 F CB -0.589 38.409 39.000 -0.002 0.000 1.027 262 F HN 0.075 nan 8.300 nan 0.000 0.497 263 L N -0.037 120.784 121.223 -0.671 0.000 2.209 263 L HA -0.069 4.271 4.340 0.000 0.000 0.207 263 L C 2.530 179.213 176.870 -0.310 0.000 1.094 263 L CA 0.377 54.749 54.840 -0.780 0.000 0.790 263 L CB -0.427 41.088 42.059 -0.907 0.000 0.932 263 L HN 0.088 nan 8.230 nan 0.000 0.447 264 V N 0.063 120.028 119.914 0.086 0.000 2.282 264 V HA -0.337 3.783 4.120 0.000 0.000 0.249 264 V C 2.072 178.248 176.094 0.138 0.000 1.057 264 V CA 2.076 64.500 62.300 0.205 0.000 1.032 264 V CB -0.498 31.430 31.823 0.176 0.000 0.645 264 V HN 0.464 nan 8.190 nan 0.000 0.447 265 D N -1.350 119.113 120.400 0.106 0.000 2.144 265 D HA -0.188 4.452 4.640 0.000 0.000 0.200 265 D C 1.831 178.185 176.300 0.090 0.000 0.978 265 D CA 1.113 55.174 54.000 0.102 0.000 0.833 265 D CB -0.335 40.538 40.800 0.123 0.000 0.961 265 D HN 0.634 nan 8.370 nan 0.000 0.470 266 W N 0.869 122.079 121.300 -0.149 0.000 2.335 266 W HA -0.253 4.407 4.660 0.000 0.000 0.311 266 W C 1.524 177.996 176.519 -0.077 0.000 1.213 266 W CA 0.976 58.197 57.345 -0.207 0.000 1.274 266 W CB -0.385 28.793 29.460 -0.470 0.000 1.148 266 W HN -0.085 nan 8.180 nan 0.000 0.498 267 F N 0.852 120.860 119.950 0.097 0.000 2.325 267 F HA -0.003 4.524 4.527 0.000 0.000 0.299 267 F C 2.676 178.452 175.800 -0.040 0.000 1.090 267 F CA 1.293 59.301 58.000 0.014 0.000 1.392 267 F CB -1.641 37.393 39.000 0.056 0.000 1.053 267 F HN -0.108 nan 8.300 nan 0.000 0.521 268 A N -0.156 122.759 122.820 0.159 0.000 1.933 268 A HA -0.159 4.161 4.320 0.000 0.000 0.218 268 A C 2.141 179.723 177.584 -0.003 0.000 1.175 268 A CA 1.505 53.582 52.037 0.066 0.000 0.628 268 A CB -0.548 18.486 19.000 0.056 0.000 0.814 268 A HN 0.181 nan 8.150 nan 0.000 0.444 269 E N 0.253 120.415 120.200 -0.063 0.000 2.118 269 E HA -0.185 4.166 4.350 0.000 0.000 0.195 269 E C 1.960 178.478 176.600 -0.137 0.000 0.992 269 E CA 1.446 57.761 56.400 -0.141 0.000 0.804 269 E CB -0.327 29.199 29.700 -0.290 0.000 0.741 269 E HN 0.775 nan 8.360 nan 0.000 0.458 270 Q N -1.336 118.393 119.800 -0.118 0.000 2.403 270 Q HA 0.198 4.539 4.340 0.000 0.000 0.203 270 Q C 0.524 176.505 176.000 -0.031 0.000 0.932 270 Q CA 0.439 56.200 55.803 -0.070 0.000 0.945 270 Q CB 0.654 29.381 28.738 -0.019 0.000 1.045 270 Q HN 0.352 nan 8.270 nan 0.000 0.511 271 G N 0.476 109.264 108.800 -0.020 0.000 2.132 271 G HA2 -0.210 3.750 3.960 0.000 0.000 0.228 271 G HA3 -0.210 3.750 3.960 0.000 0.000 0.228 271 G C -0.103 174.785 174.900 -0.019 0.000 1.000 271 G CA 0.039 45.127 45.100 -0.020 0.000 0.693 271 G HN 0.464 nan 8.290 nan 0.000 0.515 272 A N -0.268 122.552 122.820 0.000 0.000 2.350 272 A HA 1.004 5.324 4.320 0.000 0.000 0.324 272 A C 0.155 177.748 177.584 0.014 0.000 1.118 272 A CA 0.390 52.411 52.037 -0.027 0.000 0.783 272 A CB 1.598 20.541 19.000 -0.096 0.000 1.236 272 A HN 1.466 nan 8.150 nan 0.000 0.457 273 T N -0.580 113.963 114.554 -0.019 0.000 2.912 273 T HA 0.575 4.925 4.350 0.000 0.000 0.299 273 T C -0.495 174.166 174.700 -0.065 0.000 1.052 273 T CA -0.687 61.405 62.100 -0.014 0.000 0.996 273 T CB 1.191 70.047 68.868 -0.021 0.000 1.070 273 T HN 0.597 nan 8.240 nan 0.000 0.465 274 V N 3.743 123.593 119.914 -0.108 0.000 2.508 274 V HA 0.268 4.388 4.120 0.000 0.000 0.281 274 V C -1.537 174.399 176.094 -0.262 0.000 1.041 274 V CA -1.452 60.702 62.300 -0.243 0.000 1.016 274 V CB 0.329 31.850 31.823 -0.503 0.000 0.984 274 V HN 0.809 nan 8.190 nan 0.000 0.478 275 P HA 0.227 nan 4.420 nan 0.000 0.225 275 P C -0.164 177.032 177.300 -0.173 0.000 1.768 275 P CA 0.016 63.048 63.100 -0.112 0.000 0.943 275 P CB -0.218 31.503 31.700 0.034 0.000 1.936 276 I N 0.946 121.333 120.570 -0.306 0.000 2.379 276 I HA 0.093 4.263 4.170 0.000 0.000 0.290 276 I C 1.036 177.161 176.117 0.013 0.000 1.063 276 I CA -0.149 61.017 61.300 -0.223 0.000 1.351 276 I CB 0.262 38.160 38.000 -0.171 0.000 1.410 276 I HN 0.053 nan 8.210 nan 0.000 0.505 277 Q N 4.267 124.142 119.800 0.124 0.000 2.212 277 Q HA 0.219 4.559 4.340 0.000 0.000 0.238 277 Q C -0.768 175.283 176.000 0.086 0.000 0.955 277 Q CA -0.986 54.875 55.803 0.096 0.000 0.906 277 Q CB 1.140 29.942 28.738 0.108 0.000 1.215 277 Q HN 0.451 nan 8.270 nan 0.000 0.478 278 D N 0.205 120.640 120.400 0.059 0.000 2.493 278 D HA 0.185 4.825 4.640 0.000 0.000 0.240 278 D C 0.984 177.317 176.300 0.055 0.000 1.142 278 D CA 1.700 55.730 54.000 0.050 0.000 0.872 278 D CB 0.487 41.309 40.800 0.035 0.000 1.173 278 D HN 0.788 nan 8.370 nan 0.000 0.467 279 G N 2.505 111.336 108.800 0.052 0.000 2.241 279 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 279 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 279 G C 1.114 176.049 174.900 0.059 0.000 0.998 279 G CA 0.343 45.471 45.100 0.046 0.000 0.621 279 G HN 0.499 nan 8.290 nan 0.000 0.519 280 D N 0.436 120.893 120.400 0.094 0.000 2.092 280 D HA -0.050 4.591 4.640 0.000 0.000 0.193 280 D C 2.672 179.030 176.300 0.096 0.000 0.994 280 D CA 1.561 55.637 54.000 0.127 0.000 0.828 280 D CB -0.186 40.781 40.800 0.279 0.000 0.963 280 D HN 0.353 nan 8.370 nan 0.000 0.450 281 M N 0.694 120.352 119.600 0.095 0.000 2.213 281 M HA -0.090 4.390 4.480 0.000 0.000 0.263 281 M C 1.343 177.648 176.300 0.008 0.000 1.062 281 M CA 1.037 56.362 55.300 0.042 0.000 1.105 281 M CB -0.754 31.867 32.600 0.036 0.000 1.385 281 M HN -0.022 nan 8.290 nan 0.000 0.417 282 D N 0.471 120.883 120.400 0.019 0.000 2.117 282 D HA -0.033 4.607 4.640 0.000 0.000 0.198 282 D C 2.205 178.506 176.300 0.001 0.000 0.982 282 D CA 1.056 55.061 54.000 0.008 0.000 0.828 282 D CB -0.098 40.711 40.800 0.014 0.000 0.967 282 D HN 0.346 nan 8.370 nan 0.000 0.464 283 I N 0.830 121.405 120.570 0.009 0.000 2.179 283 I HA -0.240 3.930 4.170 0.000 0.000 0.242 283 I C 2.290 178.402 176.117 -0.008 0.000 1.088 283 I CA 0.836 62.137 61.300 0.002 0.000 1.357 283 I CB -0.166 37.842 38.000 0.013 0.000 1.051 283 I HN -0.051 nan 8.210 nan 0.000 0.409 284 I N 0.634 121.198 120.570 -0.009 0.000 2.493 284 I HA -0.166 4.005 4.170 0.000 0.000 0.254 284 I C 2.259 178.357 176.117 -0.032 0.000 1.160 284 I CA 1.241 62.535 61.300 -0.012 0.000 1.445 284 I CB -0.650 37.312 38.000 -0.064 0.000 1.086 284 I HN 0.239 nan 8.210 nan 0.000 0.433 285 G N 0.374 109.145 108.800 -0.048 0.000 3.124 285 G HA2 -0.096 3.864 3.960 0.000 0.000 0.212 285 G HA3 -0.096 3.864 3.960 0.000 0.000 0.212 285 G C 0.444 175.304 174.900 -0.067 0.000 1.181 285 G CA -0.226 44.833 45.100 -0.070 0.000 0.803 285 G HN 0.212 nan 8.290 nan 0.000 0.529 286 E N 1.694 121.863 120.200 -0.051 0.000 2.558 286 E HA 0.126 4.476 4.350 0.000 0.000 0.255 286 E C -2.082 174.475 176.600 -0.072 0.000 0.968 286 E CA -1.510 54.857 56.400 -0.055 0.000 0.939 286 E CB 0.406 30.064 29.700 -0.070 0.000 0.921 286 E HN 0.064 nan 8.360 nan 0.000 0.477 287 P HA 0.063 nan 4.420 nan 0.000 0.264 287 P C -0.702 176.569 177.300 -0.049 0.000 1.193 287 P CA 0.369 63.437 63.100 -0.053 0.000 0.763 287 P CB 0.210 31.905 31.700 -0.009 0.000 0.810 288 I N -0.760 119.775 120.570 -0.057 0.000 2.797 288 I HA 0.479 4.649 4.170 0.000 0.000 0.307 288 I C 0.268 176.418 176.117 0.054 0.000 1.033 288 I CA -0.779 60.513 61.300 -0.013 0.000 1.071 288 I CB 2.090 40.100 38.000 0.016 0.000 1.255 288 I HN 0.038 nan 8.210 nan 0.000 0.445 289 D N 2.764 123.199 120.400 0.059 0.000 2.271 289 D HA 0.102 4.742 4.640 0.000 0.000 0.206 289 D C 0.563 176.967 176.300 0.173 0.000 0.967 289 D CA 1.334 55.394 54.000 0.101 0.000 0.867 289 D CB 0.460 41.302 40.800 0.070 0.000 0.960 289 D HN 0.607 nan 8.370 nan 0.000 0.509 290 M N -0.115 119.609 119.600 0.205 0.000 2.949 290 M HA 0.371 4.852 4.480 0.000 0.000 0.270 290 M C -1.974 174.496 176.300 0.282 0.000 1.221 290 M CA -0.969 54.505 55.300 0.289 0.000 0.818 290 M CB 2.062 34.916 32.600 0.423 0.000 1.635 290 M HN -0.129 nan 8.290 nan 0.000 0.492 291 I N -0.817 119.938 120.570 0.307 0.000 2.892 291 I HA 0.958 5.128 4.170 0.000 0.000 0.306 291 I C -0.061 176.230 176.117 0.290 0.000 1.078 291 I CA -0.871 60.588 61.300 0.266 0.000 1.032 291 I CB 2.313 40.457 38.000 0.240 0.000 1.229 291 I HN 0.813 nan 8.210 nan 0.000 0.435 292 G N 3.972 112.907 108.800 0.225 0.000 2.412 292 G HA2 0.661 4.621 3.960 0.000 0.000 0.318 292 G HA3 0.661 4.621 3.960 0.000 0.000 0.318 292 G C -0.948 174.049 174.900 0.160 0.000 1.146 292 G CA -0.479 44.727 45.100 0.177 0.000 0.882 292 G HN 0.389 nan 8.290 nan 0.000 0.501 293 I N 1.513 122.173 120.570 0.149 0.000 2.436 293 I HA 0.313 4.483 4.170 0.000 0.000 0.289 293 I C -1.030 175.178 176.117 0.151 0.000 1.010 293 I CA -1.802 59.597 61.300 0.165 0.000 1.098 293 I CB 1.659 39.756 38.000 0.163 0.000 1.266 293 I HN 0.278 nan 8.210 nan 0.000 0.434 294 N N 6.650 125.455 118.700 0.174 0.000 2.437 294 N HA 0.301 5.042 4.740 0.000 0.000 0.259 294 N C -1.213 174.422 175.510 0.209 0.000 0.983 294 N CA -0.275 52.872 53.050 0.161 0.000 0.937 294 N CB 1.386 39.989 38.487 0.193 0.000 1.122 294 N HN 0.444 nan 8.380 nan 0.000 0.499 295 Y N 1.945 122.221 120.300 -0.039 0.000 2.406 295 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 295 Y C -0.702 175.085 175.900 -0.189 0.000 0.975 295 Y CA -0.574 57.532 58.100 0.010 0.000 1.056 295 Y CB 0.939 39.445 38.460 0.078 0.000 1.210 295 Y HN 0.503 nan 8.280 nan 0.000 0.448 296 Y N 1.671 121.627 120.300 -0.573 0.000 2.572 296 Y HA 0.413 4.963 4.550 0.000 0.000 0.274 296 Y C 0.824 176.541 175.900 -0.304 0.000 1.135 296 Y CA 0.300 58.283 58.100 -0.194 0.000 1.230 296 Y CB 1.121 39.602 38.460 0.035 0.000 1.293 296 Y HN 0.512 nan 8.280 nan 0.000 0.501 297 S N -0.447 114.860 115.700 -0.655 0.000 2.643 297 S HA 0.682 5.152 4.470 0.000 0.000 0.270 297 S C -1.687 172.830 174.600 -0.139 0.000 1.166 297 S CA -0.654 57.425 58.200 -0.202 0.000 0.815 297 S CB 1.389 64.538 63.200 -0.085 0.000 1.139 297 S HN 0.079 nan 8.310 nan 0.000 0.472 298 M N 2.095 121.757 119.600 0.103 0.000 2.531 298 M HA 0.586 5.066 4.480 0.000 0.000 0.286 298 M C -1.548 174.805 176.300 0.089 0.000 1.232 298 M CA -0.367 55.060 55.300 0.212 0.000 0.877 298 M CB 2.144 34.962 32.600 0.362 0.000 1.726 298 M HN 0.862 nan 8.290 nan 0.000 0.463 299 S N 1.399 117.118 115.700 0.032 0.000 2.607 299 S HA 0.801 5.271 4.470 0.000 0.000 0.273 299 S C -1.514 173.069 174.600 -0.029 0.000 1.148 299 S CA -0.782 57.412 58.200 -0.010 0.000 0.833 299 S CB 1.979 65.136 63.200 -0.070 0.000 1.130 299 S HN 0.458 nan 8.310 nan 0.000 0.470 300 V N 2.519 122.434 119.914 0.000 0.000 2.370 300 V HA 0.565 4.686 4.120 0.000 0.000 0.283 300 V C -0.730 175.363 176.094 -0.002 0.000 1.023 300 V CA -0.565 61.746 62.300 0.019 0.000 0.857 300 V CB 0.843 32.733 31.823 0.111 0.000 0.985 300 V HN 0.889 nan 8.190 nan 0.000 0.443 301 N N 3.350 122.031 118.700 -0.032 0.000 2.328 301 N HA 0.785 5.525 4.740 0.000 0.000 0.299 301 N C -0.646 174.854 175.510 -0.017 0.000 1.179 301 N CA -0.937 52.077 53.050 -0.060 0.000 0.793 301 N CB 2.102 40.520 38.487 -0.115 0.000 1.366 301 N HN 0.793 nan 8.380 nan 0.000 0.493 302 R N -0.060 120.414 120.500 -0.042 0.000 2.795 302 R HA 0.510 4.850 4.340 0.000 0.000 0.275 302 R C -1.111 175.191 176.300 0.004 0.000 0.981 302 R CA -0.767 55.335 56.100 0.003 0.000 0.917 302 R CB 0.818 31.098 30.300 -0.033 0.000 1.202 302 R HN 0.354 nan 8.270 nan 0.000 0.469 303 F N 2.776 122.694 119.950 -0.053 0.000 2.608 303 F HA 0.198 4.725 4.527 0.000 0.000 0.380 303 F C -0.646 175.139 175.800 -0.026 0.000 1.083 303 F CA 0.443 58.417 58.000 -0.044 0.000 1.266 303 F CB 0.460 39.446 39.000 -0.024 0.000 1.076 303 F HN 0.733 nan 8.300 nan 0.000 0.574 304 N N 7.784 125.922 118.700 -0.937 0.000 2.616 304 N HA 0.258 4.999 4.740 0.000 0.000 0.281 304 N C -2.438 172.658 175.510 -0.689 0.000 1.145 304 N CA -1.817 50.742 53.050 -0.819 0.000 0.919 304 N CB 2.006 40.278 38.487 -0.358 0.000 1.509 304 N HN 0.238 nan 8.380 nan 0.000 0.537 305 P HA -0.050 nan 4.420 nan 0.000 0.228 305 P C 0.102 177.368 177.300 -0.057 0.000 1.151 305 P CA 1.117 64.109 63.100 -0.179 0.000 0.770 305 P CB 0.556 32.238 31.700 -0.030 0.000 0.786 306 E N -0.573 119.562 120.200 -0.109 0.000 2.476 306 E HA 0.172 4.522 4.350 0.000 0.000 0.199 306 E C 0.893 177.480 176.600 -0.021 0.000 1.021 306 E CA -0.045 56.329 56.400 -0.043 0.000 0.907 306 E CB 0.325 29.992 29.700 -0.055 0.000 0.974 306 E HN 0.154 nan 8.360 nan 0.000 0.489 307 A N 1.812 124.603 122.820 -0.048 0.000 3.118 307 A HA 0.502 4.822 4.320 0.000 0.000 0.256 307 A C 0.867 178.471 177.584 0.032 0.000 1.667 307 A CA 0.497 52.516 52.037 -0.029 0.000 1.338 307 A CB -0.818 18.131 19.000 -0.084 0.000 1.127 307 A HN 0.184 nan 8.150 nan 0.000 0.634 308 G N 0.061 108.915 108.800 0.090 0.000 2.796 308 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 308 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 308 G C 0.319 175.376 174.900 0.262 0.000 1.381 308 G CA 0.095 45.309 45.100 0.189 0.000 0.867 308 G HN 1.604 nan 8.290 nan 0.000 0.552 309 F N -1.722 118.321 119.950 0.156 0.000 2.546 309 F HA 0.376 4.903 4.527 0.000 0.000 0.298 309 F C 1.930 177.996 175.800 0.443 0.000 1.120 309 F CA 1.187 59.334 58.000 0.246 0.000 1.456 309 F CB -0.270 38.851 39.000 0.201 0.000 1.088 309 F HN 0.269 nan 8.300 nan 0.000 0.572 310 L N 0.571 121.633 121.223 -0.268 0.000 2.585 310 L HA 0.216 4.556 4.340 0.000 0.000 0.226 310 L C 0.711 177.540 176.870 -0.069 0.000 1.113 310 L CA 0.196 54.846 54.840 -0.317 0.000 0.876 310 L CB -1.385 40.286 42.059 -0.647 0.000 1.072 310 L HN 0.296 nan 8.230 nan 0.000 0.468 311 Q N -0.121 119.749 119.800 0.117 0.000 2.439 311 Q HA -0.218 4.122 4.340 0.000 0.000 0.325 311 Q C 0.066 176.078 176.000 0.020 0.000 1.372 311 Q CA 0.805 56.688 55.803 0.134 0.000 0.909 311 Q CB -1.590 27.415 28.738 0.445 0.000 1.167 311 Q HN 0.296 nan 8.270 nan 0.000 0.418 312 S N 0.049 115.706 115.700 -0.072 0.000 2.775 312 S HA 0.332 4.802 4.470 0.000 0.000 0.277 312 S C -1.027 173.508 174.600 -0.107 0.000 1.156 312 S CA -0.737 57.403 58.200 -0.100 0.000 1.081 312 S CB 1.369 64.469 63.200 -0.166 0.000 1.054 312 S HN 0.355 nan 8.310 nan 0.000 0.482 313 E N 3.318 123.452 120.200 -0.110 0.000 2.216 313 E HA 0.276 4.626 4.350 0.000 0.000 0.279 313 E C -0.507 176.031 176.600 -0.102 0.000 0.997 313 E CA -0.442 55.895 56.400 -0.106 0.000 0.817 313 E CB 0.960 30.583 29.700 -0.128 0.000 1.096 313 E HN 0.717 nan 8.360 nan 0.000 0.393 314 E N 4.639 124.788 120.200 -0.086 0.000 2.283 314 E HA 0.177 4.527 4.350 0.000 0.000 0.278 314 E C -0.476 176.080 176.600 -0.074 0.000 1.027 314 E CA -0.770 55.584 56.400 -0.076 0.000 0.843 314 E CB 0.744 30.406 29.700 -0.063 0.000 1.062 314 E HN 0.427 nan 8.360 nan 0.000 0.401 315 I N 4.049 124.577 120.570 -0.071 0.000 2.342 315 I HA 0.080 4.250 4.170 0.000 0.000 0.291 315 I C 0.489 176.594 176.117 -0.021 0.000 1.010 315 I CA -0.325 60.923 61.300 -0.088 0.000 1.308 315 I CB 0.592 38.511 38.000 -0.136 0.000 1.400 315 I HN 0.604 nan 8.210 nan 0.000 0.488 316 N N 6.465 125.154 118.700 -0.018 0.000 2.406 316 N HA 0.025 4.765 4.740 0.000 0.000 0.274 316 N C 0.884 176.414 175.510 0.034 0.000 1.249 316 N CA -0.359 52.701 53.050 0.017 0.000 0.951 316 N CB 0.546 39.042 38.487 0.015 0.000 1.241 316 N HN 0.421 nan 8.380 nan 0.000 0.485 317 M N 2.218 121.854 119.600 0.060 0.000 2.618 317 M HA 0.097 4.577 4.480 0.000 0.000 0.240 317 M C 1.498 177.841 176.300 0.071 0.000 1.123 317 M CA 0.376 55.726 55.300 0.082 0.000 1.060 317 M CB -0.773 31.885 32.600 0.096 0.000 1.535 317 M HN 0.804 nan 8.290 nan 0.000 0.507 318 G N 0.910 109.747 108.800 0.060 0.000 2.176 318 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 318 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 318 G C 0.248 175.183 174.900 0.060 0.000 0.979 318 G CA -0.241 44.891 45.100 0.055 0.000 0.641 318 G HN 0.410 nan 8.290 nan 0.000 0.530 319 L N 1.063 122.329 121.223 0.071 0.000 2.483 319 L HA 0.232 4.572 4.340 0.000 0.000 0.276 319 L C -1.293 175.627 176.870 0.082 0.000 1.213 319 L CA -1.268 53.620 54.840 0.080 0.000 0.843 319 L CB -0.112 42.006 42.059 0.099 0.000 1.107 319 L HN -0.030 nan 8.230 nan 0.000 0.487 320 P HA 0.024 nan 4.420 nan 0.000 0.262 320 P C -0.628 176.737 177.300 0.109 0.000 1.182 320 P CA -0.054 63.094 63.100 0.080 0.000 0.761 320 P CB 0.549 32.293 31.700 0.074 0.000 0.795 321 V N 0.203 120.173 119.914 0.093 0.000 2.994 321 V HA 0.727 4.847 4.120 0.000 0.000 0.318 321 V C 0.443 176.572 176.094 0.059 0.000 1.085 321 V CA -0.748 61.618 62.300 0.109 0.000 0.998 321 V CB 1.301 33.183 31.823 0.099 0.000 1.063 321 V HN 0.639 nan 8.190 nan 0.000 0.447 322 T N -1.077 113.499 114.554 0.037 0.000 2.698 322 T HA 0.178 4.528 4.350 0.000 0.000 0.295 322 T C 0.568 175.167 174.700 -0.168 0.000 1.007 322 T CA 0.351 62.394 62.100 -0.094 0.000 0.980 322 T CB 0.278 69.022 68.868 -0.206 0.000 1.036 322 T HN 0.730 nan 8.240 nan 0.000 0.526 323 D N -0.528 119.727 120.400 -0.241 0.000 2.348 323 D HA 0.054 4.694 4.640 0.000 0.000 0.216 323 D C 1.478 177.609 176.300 -0.281 0.000 0.970 323 D CA 0.393 54.258 54.000 -0.224 0.000 0.889 323 D CB -0.178 40.496 40.800 -0.211 0.000 0.912 323 D HN 0.568 nan 8.370 nan 0.000 0.524 324 I N -0.781 119.523 120.570 -0.443 0.000 3.728 324 I HA 0.092 4.262 4.170 0.000 0.000 0.307 324 I C 0.930 176.819 176.117 -0.381 0.000 1.276 324 I CA 0.442 61.443 61.300 -0.498 0.000 1.285 324 I CB 0.320 37.798 38.000 -0.869 0.000 1.038 324 I HN 0.091 nan 8.210 nan 0.000 0.445 325 G N 0.202 108.847 108.800 -0.257 0.000 2.140 325 G HA2 -0.219 3.741 3.960 0.000 0.000 0.211 325 G HA3 -0.219 3.741 3.960 0.000 0.000 0.211 325 G C -0.486 174.552 174.900 0.230 0.000 1.013 325 G CA -0.435 44.661 45.100 -0.008 0.000 0.705 325 G HN 0.201 nan 8.290 nan 0.000 0.508 326 W N 0.933 122.262 121.300 0.048 0.000 2.390 326 W HA 0.542 5.202 4.660 0.000 0.000 0.312 326 W C -1.853 174.729 176.519 0.105 0.000 1.123 326 W CA -3.476 53.916 57.345 0.078 0.000 1.202 326 W CB 0.623 30.145 29.460 0.103 0.000 1.251 326 W HN 0.037 nan 8.180 nan 0.000 0.511 327 P HA 0.015 nan 4.420 nan 0.000 0.268 327 P C -0.315 177.175 177.300 0.318 0.000 1.204 327 P CA 0.103 63.354 63.100 0.252 0.000 0.768 327 P CB 1.501 33.311 31.700 0.184 0.000 0.842 328 V N 2.507 122.608 119.914 0.310 0.000 2.368 328 V HA 0.354 4.474 4.120 0.000 0.000 0.266 328 V C -0.192 176.051 176.094 0.247 0.000 1.045 328 V CA -0.111 62.410 62.300 0.368 0.000 0.899 328 V CB 0.067 32.153 31.823 0.440 0.000 1.006 328 V HN 0.633 nan 8.190 nan 0.000 0.470 329 E N 3.971 124.335 120.200 0.273 0.000 2.502 329 E HA 0.302 4.652 4.350 0.000 0.000 0.261 329 E C 0.801 177.522 176.600 0.202 0.000 0.974 329 E CA 0.301 56.813 56.400 0.185 0.000 0.795 329 E CB 1.611 31.425 29.700 0.189 0.000 1.385 329 E HN 0.963 nan 8.360 nan 0.000 0.400 330 S N 4.161 119.828 115.700 -0.055 0.000 2.453 330 S HA -0.197 4.273 4.470 0.000 0.000 0.231 330 S C 1.842 176.348 174.600 -0.157 0.000 1.005 330 S CA 0.694 58.694 58.200 -0.333 0.000 0.949 330 S CB -0.248 62.353 63.200 -0.997 0.000 0.774 330 S HN 0.665 nan 8.310 nan 0.000 0.510 331 R N 1.567 122.027 120.500 -0.066 0.000 2.139 331 R HA -0.043 4.298 4.340 0.000 0.000 0.243 331 R C 2.284 178.568 176.300 -0.026 0.000 1.145 331 R CA 1.597 57.683 56.100 -0.023 0.000 0.976 331 R CB -1.671 28.643 30.300 0.023 0.000 0.866 331 R HN 0.435 nan 8.270 nan 0.000 0.449 332 G N 1.966 110.790 108.800 0.040 0.000 2.475 332 G HA2 -0.249 3.712 3.960 0.000 0.000 0.220 332 G HA3 -0.249 3.712 3.960 0.000 0.000 0.220 332 G C 1.451 176.028 174.900 -0.539 0.000 1.125 332 G CA 0.708 45.794 45.100 -0.022 0.000 0.755 332 G HN 0.257 nan 8.290 nan 0.000 0.565 333 L N -0.994 119.736 121.223 -0.822 0.000 2.005 333 L HA -0.056 4.284 4.340 0.000 0.000 0.207 333 L C 2.551 179.203 176.870 -0.365 0.000 1.072 333 L CA 1.823 56.166 54.840 -0.829 0.000 0.744 333 L CB -0.488 41.207 42.059 -0.606 0.000 0.895 333 L HN 0.357 nan 8.230 nan 0.000 0.433 334 Y N 1.241 121.352 120.300 -0.315 0.000 2.114 334 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 334 Y C 2.643 178.424 175.900 -0.197 0.000 1.165 334 Y CA 2.088 60.085 58.100 -0.172 0.000 1.148 334 Y CB -0.155 38.240 38.460 -0.108 0.000 0.972 334 Y HN 0.244 nan 8.280 nan 0.000 0.504 335 E N -0.560 119.423 120.200 -0.362 0.000 2.051 335 E HA -0.196 4.154 4.350 0.000 0.000 0.192 335 E C 2.444 178.434 176.600 -1.016 0.000 0.991 335 E CA 1.451 57.444 56.400 -0.678 0.000 0.799 335 E CB -0.999 28.181 29.700 -0.867 0.000 0.748 335 E HN 0.438 nan 8.360 nan 0.000 0.449 336 V N 1.220 120.465 119.914 -1.115 0.000 2.515 336 V HA -0.174 3.946 4.120 0.000 0.000 0.250 336 V C 2.308 178.239 176.094 -0.271 0.000 1.058 336 V CA 1.005 62.867 62.300 -0.730 0.000 1.064 336 V CB -0.259 31.362 31.823 -0.337 0.000 0.675 336 V HN 0.172 nan 8.190 nan 0.000 0.461 337 L N -0.900 120.140 121.223 -0.305 0.000 2.056 337 L HA -0.177 4.163 4.340 0.000 0.000 0.207 337 L C 2.423 179.097 176.870 -0.328 0.000 1.078 337 L CA 1.940 56.630 54.840 -0.250 0.000 0.749 337 L CB -0.688 41.209 42.059 -0.269 0.000 0.901 337 L HN 0.406 nan 8.230 nan 0.000 0.433 338 H N -2.071 116.783 119.070 -0.359 0.000 2.389 338 H HA -0.209 4.347 4.556 0.000 0.000 0.299 338 H C 1.945 177.165 175.328 -0.180 0.000 1.081 338 H CA 1.868 57.726 56.048 -0.316 0.000 1.345 338 H CB -0.047 29.452 29.762 -0.439 0.000 1.393 338 H HN 0.233 nan 8.280 nan 0.000 0.520 339 Y N 1.085 121.270 120.300 -0.192 0.000 2.114 339 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 339 Y C 1.794 177.637 175.900 -0.096 0.000 1.165 339 Y CA 1.531 59.575 58.100 -0.094 0.000 1.148 339 Y CB -0.451 37.977 38.460 -0.053 0.000 0.972 339 Y HN 0.123 nan 8.280 nan 0.000 0.504 340 L N 0.529 121.725 121.223 -0.045 0.000 2.551 340 L HA -0.155 4.185 4.340 0.000 0.000 0.228 340 L C 1.870 178.620 176.870 -0.201 0.000 1.153 340 L CA 0.364 55.157 54.840 -0.079 0.000 0.851 340 L CB -0.473 41.649 42.059 0.105 0.000 0.959 340 L HN 0.245 nan 8.230 nan 0.000 0.451 341 Q N 0.915 120.575 119.800 -0.233 0.000 2.500 341 Q HA -0.158 4.182 4.340 0.000 0.000 0.213 341 Q C 1.957 177.786 176.000 -0.285 0.000 0.974 341 Q CA 0.797 56.465 55.803 -0.226 0.000 0.918 341 Q CB -0.216 28.405 28.738 -0.195 0.000 0.980 341 Q HN 0.652 nan 8.270 nan 0.000 0.505 342 K N -1.012 119.112 120.400 -0.460 0.000 2.280 342 K HA -0.137 4.183 4.320 0.000 0.000 0.202 342 K C 0.606 176.843 176.600 -0.604 0.000 1.047 342 K CA 1.097 57.041 56.287 -0.572 0.000 0.942 342 K CB -0.203 31.805 32.500 -0.820 0.000 0.739 342 K HN 0.133 nan 8.250 nan 0.000 0.457 343 Y N 1.413 121.558 120.300 -0.258 0.000 2.461 343 Y HA 0.297 4.847 4.550 0.000 0.000 0.277 343 Y C 0.996 176.710 175.900 -0.310 0.000 1.182 343 Y CA 0.109 57.997 58.100 -0.353 0.000 1.276 343 Y CB 0.330 38.357 38.460 -0.721 0.000 1.087 343 Y HN 0.379 nan 8.280 nan 0.000 0.519 344 G N 0.701 109.428 108.800 -0.121 0.000 2.619 344 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 344 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 344 G C -0.669 174.183 174.900 -0.080 0.000 1.256 344 G CA -0.979 44.078 45.100 -0.072 0.000 0.826 344 G HN 0.166 nan 8.290 nan 0.000 0.619 345 N N 0.863 119.533 118.700 -0.049 0.000 3.027 345 N HA 0.183 4.923 4.740 0.000 0.000 0.309 345 N C 1.254 176.815 175.510 0.085 0.000 1.222 345 N CA 0.189 53.206 53.050 -0.055 0.000 1.187 345 N CB -0.897 37.517 38.487 -0.121 0.000 1.458 345 N HN 0.764 nan 8.380 nan 0.000 0.535 346 I N -2.093 118.500 120.570 0.039 0.000 2.882 346 I HA 0.277 4.447 4.170 0.000 0.000 0.286 346 I C -0.052 176.148 176.117 0.139 0.000 1.139 346 I CA -0.701 60.657 61.300 0.098 0.000 1.379 346 I CB 0.546 38.571 38.000 0.041 0.000 1.410 346 I HN -0.040 nan 8.210 nan 0.000 0.594 347 D N 4.732 125.226 120.400 0.157 0.000 2.417 347 D HA 0.455 5.095 4.640 0.000 0.000 0.250 347 D C -0.264 176.122 176.300 0.144 0.000 1.166 347 D CA 0.501 54.579 54.000 0.131 0.000 0.881 347 D CB 0.900 41.790 40.800 0.149 0.000 1.164 347 D HN 0.378 nan 8.370 nan 0.000 0.467 348 I N 2.597 123.191 120.570 0.039 0.000 2.498 348 I HA 0.242 4.413 4.170 0.000 0.000 0.290 348 I C -0.938 175.151 176.117 -0.045 0.000 1.032 348 I CA -0.983 60.368 61.300 0.085 0.000 1.073 348 I CB 1.276 39.312 38.000 0.061 0.000 1.251 348 I HN 0.164 nan 8.210 nan 0.000 0.426 349 Y N 5.321 125.658 120.300 0.060 0.000 2.377 349 Y HA 0.414 4.965 4.550 0.000 0.000 0.339 349 Y C 0.280 176.172 175.900 -0.012 0.000 1.011 349 Y CA -1.126 56.962 58.100 -0.020 0.000 1.093 349 Y CB 1.421 39.808 38.460 -0.122 0.000 1.201 349 Y HN 0.264 nan 8.280 nan 0.000 0.455 350 I N 3.571 124.226 120.570 0.141 0.000 2.372 350 I HA 0.014 4.184 4.170 0.000 0.000 0.298 350 I C 1.191 177.290 176.117 -0.030 0.000 1.137 350 I CA 0.100 61.464 61.300 0.105 0.000 1.314 350 I CB -0.584 37.548 38.000 0.220 0.000 1.444 350 I HN 0.770 nan 8.210 nan 0.000 0.541 351 T N 1.752 116.284 114.554 -0.037 0.000 3.081 351 T HA 0.216 4.566 4.350 0.000 0.000 0.255 351 T C 0.586 175.262 174.700 -0.040 0.000 1.113 351 T CA 0.149 62.172 62.100 -0.129 0.000 1.082 351 T CB 0.318 69.099 68.868 -0.145 0.000 0.939 351 T HN 0.552 nan 8.240 nan 0.000 0.506 352 E N 1.070 121.261 120.200 -0.015 0.000 2.304 352 E HA 0.452 4.802 4.350 0.000 0.000 0.277 352 E C -1.442 175.055 176.600 -0.170 0.000 0.898 352 E CA -0.728 55.685 56.400 0.022 0.000 0.764 352 E CB 1.817 31.583 29.700 0.110 0.000 1.216 352 E HN 0.245 nan 8.360 nan 0.000 0.419 353 N N 2.069 120.654 118.700 -0.191 0.000 2.554 353 N HA 0.473 5.213 4.740 0.000 0.000 0.271 353 N C -1.262 174.290 175.510 0.070 0.000 1.081 353 N CA -0.171 52.745 53.050 -0.223 0.000 0.994 353 N CB 1.975 40.525 38.487 0.105 0.000 1.641 353 N HN 0.666 nan 8.380 nan 0.000 0.511 354 G N 1.130 109.997 108.800 0.112 0.000 2.494 354 G HA2 0.749 4.710 3.960 0.000 0.000 0.308 354 G HA3 0.749 4.710 3.960 0.000 0.000 0.308 354 G C -2.060 172.787 174.900 -0.088 0.000 1.263 354 G CA -0.034 45.189 45.100 0.205 0.000 0.840 354 G HN 0.714 nan 8.290 nan 0.000 0.479 355 A N -1.516 121.203 122.820 -0.168 0.000 2.520 355 A HA 0.578 4.898 4.320 0.000 0.000 0.298 355 A C -0.568 176.490 177.584 -0.875 0.000 1.051 355 A CA -0.090 51.602 52.037 -0.575 0.000 0.690 355 A CB 1.256 19.771 19.000 -0.808 0.000 1.281 355 A HN 1.988 nan 8.150 nan 0.000 0.402 356 C N 4.604 123.099 119.300 -1.341 0.000 2.520 356 C HA 0.605 5.065 4.460 0.000 0.000 0.369 356 C C -0.551 174.081 174.990 -0.597 0.000 1.244 356 C CA -0.176 58.075 59.018 -1.279 0.000 1.677 356 C CB -2.187 24.795 27.740 -1.264 0.000 2.324 356 C HN 0.482 nan 8.230 nan 0.000 0.557 357 I N 7.423 127.750 120.570 -0.404 0.000 2.468 357 I HA 0.307 4.477 4.170 0.000 0.000 0.285 357 I C 0.237 176.270 176.117 -0.141 0.000 1.039 357 I CA -0.074 61.096 61.300 -0.217 0.000 1.074 357 I CB 1.496 39.409 38.000 -0.146 0.000 1.228 357 I HN 0.601 nan 8.210 nan 0.000 0.436 358 N N 3.253 121.891 118.700 -0.104 0.000 2.276 358 N HA 0.044 4.784 4.740 0.000 0.000 0.212 358 N C -0.295 175.219 175.510 0.005 0.000 1.127 358 N CA -0.110 52.912 53.050 -0.045 0.000 0.834 358 N CB 0.190 38.645 38.487 -0.054 0.000 1.014 358 N HN 0.487 nan 8.380 nan 0.000 0.491 359 D N 1.198 121.595 120.400 -0.004 0.000 2.443 359 D HA 0.025 4.665 4.640 0.000 0.000 0.234 359 D C 0.762 177.074 176.300 0.021 0.000 1.172 359 D CA 0.894 54.894 54.000 0.000 0.000 0.878 359 D CB 1.208 42.002 40.800 -0.010 0.000 1.204 359 D HN 0.118 nan 8.370 nan 0.000 0.453 360 E N -0.324 119.854 120.200 -0.036 0.000 2.404 360 E HA 0.379 4.729 4.350 0.000 0.000 0.264 360 E C -0.708 175.742 176.600 -0.250 0.000 0.946 360 E CA -1.012 55.302 56.400 -0.144 0.000 0.806 360 E CB 1.530 31.198 29.700 -0.052 0.000 1.334 360 E HN 0.050 nan 8.360 nan 0.000 0.429 361 V N 1.691 121.353 119.914 -0.420 0.000 2.439 361 V HA 0.120 4.240 4.120 0.000 0.000 0.271 361 V C -0.129 175.875 176.094 -0.150 0.000 1.040 361 V CA -0.086 62.038 62.300 -0.294 0.000 1.002 361 V CB 0.489 32.115 31.823 -0.329 0.000 1.000 361 V HN 0.265 nan 8.190 nan 0.000 0.477 362 V N 5.506 125.360 119.914 -0.100 0.000 2.483 362 V HA 0.464 4.584 4.120 0.000 0.000 0.297 362 V C 0.223 176.287 176.094 -0.050 0.000 1.027 362 V CA -0.930 61.332 62.300 -0.062 0.000 0.855 362 V CB 1.521 33.317 31.823 -0.046 0.000 0.995 362 V HN 0.968 nan 8.190 nan 0.000 0.424 363 N N 3.983 122.658 118.700 -0.043 0.000 2.725 363 N HA -0.215 4.525 4.740 0.000 0.000 0.251 363 N C 1.198 176.685 175.510 -0.039 0.000 1.031 363 N CA 1.476 54.505 53.050 -0.035 0.000 0.720 363 N CB -1.045 37.425 38.487 -0.028 0.000 0.930 363 N HN 1.595 nan 8.380 nan 0.000 0.543 364 G N -1.147 107.624 108.800 -0.048 0.000 2.184 364 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 364 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 364 G C 0.039 174.914 174.900 -0.041 0.000 0.975 364 G CA 1.298 46.370 45.100 -0.046 0.000 0.642 364 G HN 0.910 nan 8.290 nan 0.000 0.536 365 K N -1.312 119.062 120.400 -0.043 0.000 2.480 365 K HA 0.797 5.117 4.320 0.000 0.000 0.258 365 K C -0.976 175.598 176.600 -0.043 0.000 0.990 365 K CA -1.118 55.156 56.287 -0.021 0.000 0.857 365 K CB 2.528 35.029 32.500 0.002 0.000 1.384 365 K HN 0.256 nan 8.250 nan 0.000 0.446 366 V N 2.095 122.001 119.914 -0.013 0.000 2.293 366 V HA 0.147 4.268 4.120 0.000 0.000 0.275 366 V C -0.570 175.538 176.094 0.022 0.000 1.021 366 V CA -0.499 61.787 62.300 -0.024 0.000 0.815 366 V CB 0.728 32.539 31.823 -0.019 0.000 1.025 366 V HN 0.775 nan 8.190 nan 0.000 0.448 367 Q N 3.857 123.661 119.800 0.007 0.000 3.181 367 Q HA 0.123 4.463 4.340 0.000 0.000 0.293 367 Q C 0.370 176.377 176.000 0.012 0.000 1.406 367 Q CA -0.237 55.577 55.803 0.018 0.000 1.026 367 Q CB -0.130 28.611 28.738 0.005 0.000 1.630 367 Q HN 0.834 nan 8.270 nan 0.000 0.553 368 D N -0.057 120.356 120.400 0.023 0.000 2.845 368 D HA -0.017 4.623 4.640 0.000 0.000 0.235 368 D C -0.289 176.002 176.300 -0.014 0.000 1.158 368 D CA -0.204 53.800 54.000 0.005 0.000 0.990 368 D CB 0.427 41.236 40.800 0.015 0.000 1.094 368 D HN 0.234 nan 8.370 nan 0.000 0.486 369 D N 1.024 121.411 120.400 -0.022 0.000 2.149 369 D HA -0.175 4.465 4.640 0.000 0.000 0.198 369 D C 1.722 177.984 176.300 -0.063 0.000 0.990 369 D CA 0.876 54.847 54.000 -0.050 0.000 0.839 369 D CB 0.124 40.905 40.800 -0.031 0.000 0.948 369 D HN 0.392 nan 8.370 nan 0.000 0.460 370 R N 0.219 120.699 120.500 -0.033 0.000 2.148 370 R HA -0.033 4.307 4.340 0.000 0.000 0.227 370 R C 2.320 178.624 176.300 0.006 0.000 1.103 370 R CA 0.742 56.837 56.100 -0.009 0.000 0.983 370 R CB -0.036 30.261 30.300 -0.006 0.000 0.874 370 R HN 0.062 nan 8.270 nan 0.000 0.451 371 R N 0.899 121.383 120.500 -0.027 0.000 2.073 371 R HA -0.010 4.331 4.340 0.000 0.000 0.229 371 R C 1.951 178.213 176.300 -0.064 0.000 1.120 371 R CA 1.172 57.265 56.100 -0.013 0.000 0.967 371 R CB -0.160 30.128 30.300 -0.020 0.000 0.862 371 R HN 0.126 nan 8.270 nan 0.000 0.436 372 I N 0.352 120.791 120.570 -0.218 0.000 2.208 372 I HA -0.307 3.863 4.170 0.000 0.000 0.245 372 I C 2.475 178.251 176.117 -0.567 0.000 1.097 372 I CA 1.513 62.426 61.300 -0.643 0.000 1.363 372 I CB -0.427 37.148 38.000 -0.709 0.000 1.051 372 I HN 0.306 nan 8.210 nan 0.000 0.413 373 S N 0.215 115.769 115.700 -0.243 0.000 2.343 373 S HA -0.277 4.193 4.470 0.000 0.000 0.219 373 S C 2.177 176.781 174.600 0.007 0.000 1.033 373 S CA 1.463 59.596 58.200 -0.112 0.000 1.014 373 S CB -0.528 62.654 63.200 -0.030 0.000 0.915 373 S HN 0.476 nan 8.310 nan 0.000 0.435 374 Y N 1.642 121.944 120.300 0.004 0.000 2.069 374 Y HA -0.221 4.329 4.550 0.000 0.000 0.278 374 Y C 2.333 178.399 175.900 0.277 0.000 1.175 374 Y CA 2.424 60.624 58.100 0.168 0.000 1.134 374 Y CB -0.464 38.074 38.460 0.129 0.000 0.965 374 Y HN 0.301 nan 8.280 nan 0.000 0.498 375 M N -0.260 119.547 119.600 0.344 0.000 2.067 375 M HA -0.282 4.198 4.480 0.000 0.000 0.260 375 M C 2.457 178.917 176.300 0.267 0.000 1.069 375 M CA 2.175 57.695 55.300 0.366 0.000 1.117 375 M CB -0.613 32.175 32.600 0.314 0.000 1.334 375 M HN 0.418 nan 8.290 nan 0.000 0.407 376 Q N 0.715 120.559 119.800 0.073 0.000 2.133 376 Q HA -0.279 4.061 4.340 0.000 0.000 0.208 376 Q C 1.862 177.877 176.000 0.026 0.000 0.991 376 Q CA 1.938 57.827 55.803 0.143 0.000 0.867 376 Q CB -0.100 28.625 28.738 -0.022 0.000 0.911 376 Q HN 0.584 nan 8.270 nan 0.000 0.417 377 Q N -1.102 118.672 119.800 -0.043 0.000 2.124 377 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 377 Q C 1.737 177.560 176.000 -0.295 0.000 0.977 377 Q CA 1.647 57.337 55.803 -0.188 0.000 0.850 377 Q CB 0.006 28.591 28.738 -0.254 0.000 0.901 377 Q HN 0.618 nan 8.270 nan 0.000 0.429 378 H N -0.380 118.636 119.070 -0.091 0.000 2.482 378 H HA 0.044 4.600 4.556 0.000 0.000 0.286 378 H C 1.740 177.088 175.328 0.033 0.000 1.017 378 H CA 0.689 56.728 56.048 -0.015 0.000 1.322 378 H CB 0.197 29.997 29.762 0.064 0.000 1.426 378 H HN 0.104 nan 8.280 nan 0.000 0.546 379 L N -0.401 120.885 121.223 0.105 0.000 2.156 379 L HA -0.105 4.235 4.340 0.000 0.000 0.208 379 L C 1.968 178.891 176.870 0.088 0.000 1.095 379 L CA 0.417 55.332 54.840 0.124 0.000 0.770 379 L CB -0.157 42.008 42.059 0.176 0.000 0.914 379 L HN 0.186 nan 8.230 nan 0.000 0.439 380 V N -0.542 119.270 119.914 -0.171 0.000 2.343 380 V HA -0.267 3.853 4.120 0.000 0.000 0.247 380 V C 2.535 178.518 176.094 -0.184 0.000 1.051 380 V CA 1.457 63.482 62.300 -0.459 0.000 1.036 380 V CB -0.486 30.986 31.823 -0.583 0.000 0.654 380 V HN 0.480 nan 8.190 nan 0.000 0.451 381 Q N -0.357 119.379 119.800 -0.108 0.000 2.170 381 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 381 Q C 2.340 178.391 176.000 0.085 0.000 0.976 381 Q CA 1.368 57.159 55.803 -0.019 0.000 0.858 381 Q CB -0.637 28.073 28.738 -0.046 0.000 0.907 381 Q HN 0.588 nan 8.270 nan 0.000 0.433 382 V N 0.769 120.749 119.914 0.109 0.000 2.307 382 V HA -0.232 3.888 4.120 0.000 0.000 0.245 382 V C 2.439 178.573 176.094 0.066 0.000 1.045 382 V CA 1.855 64.250 62.300 0.159 0.000 1.024 382 V CB -0.828 31.167 31.823 0.286 0.000 0.651 382 V HN 0.458 nan 8.190 nan 0.000 0.449 383 H N 0.944 119.927 119.070 -0.145 0.000 2.352 383 H HA -0.197 4.359 4.556 0.000 0.000 0.299 383 H C 2.526 177.845 175.328 -0.016 0.000 1.097 383 H CA 2.370 58.205 56.048 -0.355 0.000 1.311 383 H CB -0.009 29.435 29.762 -0.530 0.000 1.377 383 H HN 0.292 nan 8.280 nan 0.000 0.504 384 R N 0.043 120.634 120.500 0.153 0.000 2.083 384 R HA -0.129 4.211 4.340 0.000 0.000 0.237 384 R C 2.636 179.070 176.300 0.222 0.000 1.137 384 R CA 2.529 58.747 56.100 0.196 0.000 0.951 384 R CB -0.332 30.026 30.300 0.097 0.000 0.851 384 R HN 0.548 nan 8.270 nan 0.000 0.434 385 T N -1.132 113.540 114.554 0.198 0.000 2.821 385 T HA -0.091 4.259 4.350 0.000 0.000 0.267 385 T C 2.015 176.681 174.700 -0.055 0.000 1.046 385 T CA 1.341 63.487 62.100 0.076 0.000 1.139 385 T CB -0.393 68.448 68.868 -0.045 0.000 0.871 385 T HN 0.221 nan 8.240 nan 0.000 0.454 386 I N 1.097 121.617 120.570 -0.083 0.000 2.208 386 I HA -0.190 3.980 4.170 0.000 0.000 0.245 386 I C 2.492 178.405 176.117 -0.339 0.000 1.097 386 I CA 1.611 62.800 61.300 -0.184 0.000 1.363 386 I CB -0.409 37.468 38.000 -0.206 0.000 1.051 386 I HN 0.290 nan 8.210 nan 0.000 0.413 387 H N -0.205 118.727 119.070 -0.229 0.000 2.547 387 H HA -0.056 4.500 4.556 0.000 0.000 0.272 387 H C 1.212 176.515 175.328 -0.041 0.000 0.989 387 H CA 0.674 56.629 56.048 -0.156 0.000 1.214 387 H CB -0.214 29.433 29.762 -0.192 0.000 1.389 387 H HN 0.200 nan 8.280 nan 0.000 0.577 388 D N -0.635 119.783 120.400 0.030 0.000 2.349 388 D HA 0.070 4.710 4.640 0.000 0.000 0.224 388 D C 1.426 177.687 176.300 -0.065 0.000 1.029 388 D CA 0.868 54.897 54.000 0.050 0.000 0.879 388 D CB 0.080 41.002 40.800 0.204 0.000 0.906 388 D HN 0.555 nan 8.370 nan 0.000 0.528 389 G N 0.507 109.214 108.800 -0.156 0.000 2.141 389 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 389 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 389 G C 0.254 174.956 174.900 -0.331 0.000 0.982 389 G CA -0.161 44.816 45.100 -0.206 0.000 0.662 389 G HN 0.310 nan 8.290 nan 0.000 0.527 390 L N 0.715 121.751 121.223 -0.311 0.000 2.350 390 L HA 0.403 4.743 4.340 0.000 0.000 0.275 390 L C 0.604 177.299 176.870 -0.292 0.000 1.099 390 L CA -1.021 53.593 54.840 -0.378 0.000 0.808 390 L CB 0.662 42.514 42.059 -0.346 0.000 1.149 390 L HN 0.058 nan 8.230 nan 0.000 0.442 391 H N 2.588 121.599 119.070 -0.099 0.000 2.799 391 H HA 0.184 4.740 4.556 0.000 0.000 0.225 391 H C -0.460 174.810 175.328 -0.097 0.000 1.904 391 H CA -0.165 55.835 56.048 -0.081 0.000 1.344 391 H CB -0.238 29.489 29.762 -0.059 0.000 1.744 391 H HN 0.132 nan 8.280 nan 0.000 0.542 392 V N 2.903 122.829 119.914 0.020 0.000 2.406 392 V HA 0.093 4.214 4.120 0.000 0.000 0.272 392 V C 1.109 177.203 176.094 -0.000 0.000 1.043 392 V CA -0.418 61.883 62.300 0.002 0.000 0.915 392 V CB 1.710 33.576 31.823 0.071 0.000 0.988 392 V HN 0.381 nan 8.190 nan 0.000 0.466 393 K N 2.959 123.149 120.400 -0.350 0.000 2.370 393 K HA 0.406 4.726 4.320 0.000 0.000 0.194 393 K C 0.634 176.693 176.600 -0.902 0.000 1.070 393 K CA 0.649 56.566 56.287 -0.617 0.000 0.998 393 K CB 1.414 33.225 32.500 -1.148 0.000 0.911 393 K HN 0.830 nan 8.250 nan 0.000 0.533 394 G N -0.256 108.031 108.800 -0.854 0.000 2.488 394 G HA2 0.394 4.354 3.960 0.000 0.000 0.301 394 G HA3 0.394 4.354 3.960 0.000 0.000 0.301 394 G C -2.214 172.521 174.900 -0.274 0.000 1.339 394 G CA -0.623 43.814 45.100 -1.105 0.000 0.803 394 G HN -0.017 nan 8.290 nan 0.000 0.482 395 Y N -0.192 119.942 120.300 -0.276 0.000 2.399 395 Y HA 0.729 5.279 4.550 0.000 0.000 0.327 395 Y C -1.151 174.861 175.900 0.186 0.000 1.111 395 Y CA -0.911 57.249 58.100 0.101 0.000 1.047 395 Y CB 1.905 40.549 38.460 0.306 0.000 1.259 395 Y HN 0.556 nan 8.280 nan 0.000 0.434 396 M N 5.895 125.335 119.600 -0.266 0.000 2.181 396 M HA 0.658 5.138 4.480 0.000 0.000 0.323 396 M C -0.351 175.752 176.300 -0.327 0.000 1.004 396 M CA -0.617 54.598 55.300 -0.142 0.000 0.941 396 M CB 1.878 34.407 32.600 -0.118 0.000 1.579 396 M HN 0.789 nan 8.290 nan 0.000 0.427 397 A N 3.677 126.431 122.820 -0.111 0.000 2.451 397 A HA 0.074 4.394 4.320 0.000 0.000 0.266 397 A C -0.681 176.926 177.584 0.039 0.000 1.119 397 A CA -0.274 51.710 52.037 -0.088 0.000 0.786 397 A CB 0.115 19.036 19.000 -0.132 0.000 1.061 397 A HN 0.966 nan 8.150 nan 0.000 0.503 398 W N 3.694 124.995 121.300 0.002 0.000 2.430 398 W HA 0.425 5.085 4.660 0.000 0.000 0.380 398 W C -0.417 176.208 176.519 0.176 0.000 1.045 398 W CA 0.438 57.843 57.345 0.100 0.000 1.547 398 W CB 0.177 29.735 29.460 0.165 0.000 1.554 398 W HN 0.799 nan 8.180 nan 0.000 0.378 399 S N 4.461 119.852 115.700 -0.515 0.000 2.721 399 S HA -0.199 4.271 4.470 0.000 0.000 0.544 399 S C 0.187 174.617 174.600 -0.283 0.000 0.697 399 S CA -0.372 57.382 58.200 -0.743 0.000 1.573 399 S CB -0.966 61.807 63.200 -0.713 0.000 1.130 399 S HN 0.571 nan 8.310 nan 0.000 0.465 400 L N 5.308 126.402 121.223 -0.216 0.000 2.042 400 L HA 0.311 4.651 4.340 0.000 0.000 0.210 400 L C 0.330 177.171 176.870 -0.049 0.000 1.076 400 L CA 2.150 56.971 54.840 -0.033 0.000 0.749 400 L CB -0.030 42.060 42.059 0.052 0.000 0.893 400 L HN 0.680 nan 8.230 nan 0.000 0.432 401 L N -0.351 120.807 121.223 -0.109 0.000 2.401 401 L HA 0.353 4.694 4.340 0.000 0.000 0.266 401 L C -0.778 176.063 176.870 -0.048 0.000 0.991 401 L CA -1.178 53.621 54.840 -0.069 0.000 0.818 401 L CB 1.571 43.606 42.059 -0.041 0.000 1.321 401 L HN -0.175 nan 8.230 nan 0.000 0.413 402 D N 2.324 122.717 120.400 -0.012 0.000 2.488 402 D HA 0.148 4.788 4.640 0.000 0.000 0.238 402 D C -0.403 176.090 176.300 0.321 0.000 1.138 402 D CA 0.713 54.787 54.000 0.123 0.000 0.873 402 D CB 0.579 41.403 40.800 0.040 0.000 1.183 402 D HN 0.652 nan 8.370 nan 0.000 0.458 403 N N -0.248 118.657 118.700 0.342 0.000 3.439 403 N HA 0.276 5.016 4.740 0.000 0.000 0.313 403 N C -1.364 174.168 175.510 0.037 0.000 1.598 403 N CA -0.906 52.322 53.050 0.296 0.000 0.830 403 N CB 0.208 38.742 38.487 0.079 0.000 1.849 403 N HN 0.188 nan 8.380 nan 0.000 0.598 404 F N 0.994 120.722 119.950 -0.371 0.000 2.439 404 F HA 0.324 4.851 4.527 0.000 0.000 0.356 404 F C 0.563 175.915 175.800 -0.746 0.000 1.161 404 F CA -0.504 56.970 58.000 -0.876 0.000 1.151 404 F CB 0.369 38.846 39.000 -0.871 0.000 1.222 404 F HN 0.615 nan 8.300 nan 0.000 0.558 405 E N 7.103 126.747 120.200 -0.927 0.000 2.392 405 E HA 0.157 4.508 4.350 0.000 0.000 0.307 405 E C -0.112 176.116 176.600 -0.620 0.000 1.505 405 E CA -0.024 56.001 56.400 -0.626 0.000 1.716 405 E CB -0.586 29.022 29.700 -0.152 0.000 1.450 405 E HN 0.727 nan 8.360 nan 0.000 0.484 406 W N 0.688 121.435 121.300 -0.922 0.000 2.338 406 W HA -0.474 4.186 4.660 0.000 0.000 0.294 406 W C 1.785 178.158 176.519 -0.243 0.000 1.426 406 W CA 0.824 57.765 57.345 -0.672 0.000 1.387 406 W CB -1.664 27.617 29.460 -0.299 0.000 0.897 406 W HN 0.317 nan 8.180 nan 0.000 0.509 407 A N 0.235 123.415 122.820 0.600 0.000 2.172 407 A HA -0.124 4.196 4.320 0.000 0.000 0.216 407 A C 1.601 179.366 177.584 0.302 0.000 1.154 407 A CA 1.905 54.267 52.037 0.540 0.000 0.701 407 A CB -0.561 18.820 19.000 0.634 0.000 0.789 407 A HN 0.470 nan 8.150 nan 0.000 0.465 408 E N -0.613 119.678 120.200 0.151 0.000 2.299 408 E HA 0.196 4.547 4.350 0.000 0.000 0.193 408 E C 1.528 178.143 176.600 0.024 0.000 0.998 408 E CA 0.672 57.116 56.400 0.073 0.000 0.851 408 E CB -0.506 29.199 29.700 0.009 0.000 0.795 408 E HN 0.652 nan 8.360 nan 0.000 0.492 409 G N 1.155 109.797 108.800 -0.263 0.000 2.547 409 G HA2 -0.351 3.609 3.960 0.000 0.000 0.271 409 G HA3 -0.351 3.609 3.960 0.000 0.000 0.271 409 G C 0.352 174.913 174.900 -0.566 0.000 1.209 409 G CA 0.376 45.213 45.100 -0.439 0.000 0.959 409 G HN 0.282 nan 8.290 nan 0.000 0.563 410 Y N 1.349 121.612 120.300 -0.062 0.000 2.490 410 Y HA 0.164 4.714 4.550 0.000 0.000 0.281 410 Y C 2.529 178.420 175.900 -0.015 0.000 1.174 410 Y CA 0.749 58.736 58.100 -0.188 0.000 1.295 410 Y CB -0.169 37.985 38.460 -0.510 0.000 1.062 410 Y HN 0.429 nan 8.280 nan 0.000 0.522 411 N N -0.001 118.755 118.700 0.092 0.000 2.166 411 N HA -0.078 4.662 4.740 0.000 0.000 0.186 411 N C 0.138 175.648 175.510 -0.001 0.000 1.019 411 N CA 1.055 54.138 53.050 0.055 0.000 0.856 411 N CB 0.034 38.468 38.487 -0.087 0.000 0.993 411 N HN -0.010 nan 8.380 nan 0.000 0.426 412 M N 1.405 120.994 119.600 -0.018 0.000 2.061 412 M HA 0.268 4.748 4.480 0.000 0.000 0.346 412 M C -0.614 175.721 176.300 0.059 0.000 1.112 412 M CA -0.084 55.192 55.300 -0.039 0.000 1.021 412 M CB 1.095 33.673 32.600 -0.037 0.000 1.530 412 M HN -0.074 nan 8.290 nan 0.000 0.437 413 R N 2.105 122.598 120.500 -0.010 0.000 2.254 413 R HA 0.391 4.731 4.340 0.000 0.000 0.318 413 R C -0.197 176.064 176.300 -0.065 0.000 1.031 413 R CA -0.096 56.038 56.100 0.057 0.000 0.905 413 R CB 0.996 31.331 30.300 0.058 0.000 1.050 413 R HN 0.532 nan 8.270 nan 0.000 0.456 414 F N 0.129 120.090 119.950 0.019 0.000 2.706 414 F HA 0.247 4.774 4.527 0.000 0.000 0.313 414 F C 1.450 177.228 175.800 -0.038 0.000 1.096 414 F CA -0.337 57.680 58.000 0.029 0.000 1.219 414 F CB 1.021 40.130 39.000 0.183 0.000 1.051 414 F HN 0.629 nan 8.300 nan 0.000 0.568 415 G N 0.094 108.954 108.800 0.100 0.000 2.476 415 G HA2 0.285 4.245 3.960 0.000 0.000 0.269 415 G HA3 0.285 4.245 3.960 0.000 0.000 0.269 415 G C 0.690 175.613 174.900 0.039 0.000 1.195 415 G CA -0.430 44.682 45.100 0.020 0.000 0.843 415 G HN 0.132 nan 8.290 nan 0.000 0.545 416 M N 0.487 120.114 119.600 0.045 0.000 2.541 416 M HA 0.243 4.723 4.480 0.000 0.000 0.252 416 M C 0.104 176.463 176.300 0.097 0.000 1.125 416 M CA 0.890 56.251 55.300 0.102 0.000 1.091 416 M CB 0.116 32.803 32.600 0.145 0.000 1.420 416 M HN 0.266 nan 8.290 nan 0.000 0.486 417 I N -0.120 120.469 120.570 0.032 0.000 2.410 417 I HA 0.178 4.348 4.170 0.000 0.000 0.286 417 I C 0.159 176.251 176.117 -0.042 0.000 1.009 417 I CA -0.774 60.502 61.300 -0.039 0.000 1.111 417 I CB 1.132 39.076 38.000 -0.092 0.000 1.262 417 I HN 0.051 nan 8.210 nan 0.000 0.443 418 H N 6.474 125.486 119.070 -0.097 0.000 2.928 418 H HA 0.214 4.770 4.556 0.000 0.000 0.338 418 H C -1.259 173.953 175.328 -0.194 0.000 1.047 418 H CA 0.364 56.341 56.048 -0.118 0.000 1.435 418 H CB 1.086 30.791 29.762 -0.096 0.000 1.428 418 H HN 0.272 nan 8.280 nan 0.000 0.590 419 V N 6.235 125.628 119.914 -0.868 0.000 2.407 419 V HA 0.005 4.125 4.120 0.000 0.000 0.291 419 V C 0.056 175.462 176.094 -1.146 0.000 1.018 419 V CA -0.920 60.884 62.300 -0.826 0.000 0.842 419 V CB 1.602 32.944 31.823 -0.801 0.000 0.996 419 V HN 0.754 nan 8.190 nan 0.000 0.426 420 D N 3.942 123.998 120.400 -0.573 0.000 2.352 420 D HA 0.201 4.841 4.640 0.000 0.000 0.245 420 D C 0.676 176.746 176.300 -0.385 0.000 1.224 420 D CA -0.177 53.622 54.000 -0.334 0.000 0.879 420 D CB 0.772 41.549 40.800 -0.038 0.000 1.057 420 D HN 0.387 nan 8.370 nan 0.000 0.491 421 F N 2.506 122.381 119.950 -0.125 0.000 2.546 421 F HA 0.011 4.538 4.527 0.000 0.000 0.298 421 F C 2.308 178.031 175.800 -0.127 0.000 1.120 421 F CA 0.376 58.268 58.000 -0.180 0.000 1.456 421 F CB -0.129 38.678 39.000 -0.322 0.000 1.088 421 F HN 0.292 nan 8.300 nan 0.000 0.572 422 R N -0.356 120.167 120.500 0.037 0.000 2.073 422 R HA -0.077 4.263 4.340 0.000 0.000 0.229 422 R C 2.010 178.306 176.300 -0.006 0.000 1.120 422 R CA 1.924 58.036 56.100 0.020 0.000 0.967 422 R CB -0.637 29.676 30.300 0.022 0.000 0.862 422 R HN 0.376 nan 8.270 nan 0.000 0.436 423 T N -3.532 111.003 114.554 -0.031 0.000 2.959 423 T HA 0.085 4.436 4.350 0.000 0.000 0.254 423 T C 0.660 175.330 174.700 -0.051 0.000 1.003 423 T CA -0.361 61.718 62.100 -0.035 0.000 0.950 423 T CB 0.663 69.511 68.868 -0.033 0.000 1.090 423 T HN -0.018 nan 8.240 nan 0.000 0.503 424 Q N 0.072 119.824 119.800 -0.081 0.000 2.348 424 Q HA -0.135 4.205 4.340 0.000 0.000 0.221 424 Q C 0.070 176.002 176.000 -0.113 0.000 0.735 424 Q CA 0.510 56.251 55.803 -0.102 0.000 1.351 424 Q CB -2.627 26.085 28.738 -0.043 0.000 1.640 424 Q HN 0.591 nan 8.270 nan 0.000 0.667 425 V N 1.668 121.522 119.914 -0.101 0.000 2.673 425 V HA 0.036 4.156 4.120 0.000 0.000 0.303 425 V C 0.939 176.973 176.094 -0.101 0.000 1.046 425 V CA 0.467 62.719 62.300 -0.081 0.000 1.126 425 V CB 0.731 32.525 31.823 -0.049 0.000 0.934 425 V HN 0.105 nan 8.190 nan 0.000 0.487 426 R N 2.743 123.188 120.500 -0.091 0.000 2.265 426 R HA 0.551 4.891 4.340 0.000 0.000 0.319 426 R C -0.296 175.961 176.300 -0.071 0.000 1.006 426 R CA -0.089 55.950 56.100 -0.102 0.000 0.880 426 R CB 1.307 31.537 30.300 -0.116 0.000 1.077 426 R HN 0.786 nan 8.270 nan 0.000 0.454 427 T N 5.966 120.501 114.554 -0.032 0.000 2.934 427 T HA 0.328 4.678 4.350 0.000 0.000 0.328 427 T C -2.578 172.075 174.700 -0.079 0.000 1.068 427 T CA -1.759 60.318 62.100 -0.037 0.000 1.018 427 T CB 1.550 70.416 68.868 -0.003 0.000 1.009 427 T HN 0.269 nan 8.240 nan 0.000 0.471 428 P HA 0.097 nan 4.420 nan 0.000 0.260 428 P C 0.034 177.258 177.300 -0.127 0.000 1.185 428 P CA -0.066 62.753 63.100 -0.469 0.000 0.763 428 P CB 0.438 31.386 31.700 -1.254 0.000 0.776 429 K N 2.550 122.948 120.400 -0.005 0.000 2.120 429 K HA 0.098 4.418 4.320 0.000 0.000 0.245 429 K C 1.470 178.220 176.600 0.251 0.000 1.024 429 K CA -0.472 55.887 56.287 0.120 0.000 0.906 429 K CB 0.386 32.950 32.500 0.108 0.000 1.051 429 K HN 0.365 nan 8.250 nan 0.000 0.491 430 E N 0.570 120.925 120.200 0.257 0.000 2.265 430 E HA -0.148 4.202 4.350 0.000 0.000 0.196 430 E C 1.863 178.676 176.600 0.356 0.000 0.996 430 E CA 1.380 57.986 56.400 0.342 0.000 0.832 430 E CB -0.222 29.595 29.700 0.195 0.000 0.756 430 E HN 0.648 nan 8.360 nan 0.000 0.491 431 S N 0.112 115.972 115.700 0.266 0.000 2.402 431 S HA -0.196 4.274 4.470 0.000 0.000 0.229 431 S C 2.096 176.934 174.600 0.396 0.000 1.021 431 S CA 0.841 59.227 58.200 0.310 0.000 0.974 431 S CB -0.674 62.634 63.200 0.180 0.000 0.800 431 S HN 0.363 nan 8.310 nan 0.000 0.484 432 Y N 1.903 122.271 120.300 0.113 0.000 2.128 432 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 432 Y C 1.974 177.834 175.900 -0.067 0.000 1.154 432 Y CA 1.627 59.698 58.100 -0.048 0.000 1.149 432 Y CB -0.683 37.580 38.460 -0.328 0.000 0.976 432 Y HN 0.241 nan 8.280 nan 0.000 0.505 433 Y N -2.069 118.435 120.300 0.340 0.000 2.373 433 Y HA -0.154 4.396 4.550 0.000 0.000 0.293 433 Y C 2.203 178.149 175.900 0.078 0.000 1.129 433 Y CA 1.137 59.343 58.100 0.177 0.000 1.226 433 Y CB -1.062 37.529 38.460 0.218 0.000 1.000 433 Y HN 0.392 nan 8.280 nan 0.000 0.549 434 W N -0.515 120.881 121.300 0.159 0.000 2.379 434 W HA -0.278 4.382 4.660 0.000 0.000 0.307 434 W C 2.231 178.757 176.519 0.012 0.000 1.200 434 W CA 1.641 59.029 57.345 0.072 0.000 1.297 434 W CB -0.960 28.556 29.460 0.094 0.000 1.140 434 W HN 0.136 nan 8.180 nan 0.000 0.507 435 Y N 1.667 121.860 120.300 -0.179 0.000 2.181 435 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 435 Y C 2.836 178.378 175.900 -0.596 0.000 1.146 435 Y CA 2.501 60.308 58.100 -0.488 0.000 1.164 435 Y CB -1.022 37.365 38.460 -0.122 0.000 0.982 435 Y HN -0.012 nan 8.280 nan 0.000 0.515 436 R N 0.370 120.596 120.500 -0.456 0.000 2.096 436 R HA -0.244 4.096 4.340 0.000 0.000 0.240 436 R C 2.109 178.100 176.300 -0.514 0.000 1.139 436 R CA 1.928 57.721 56.100 -0.513 0.000 0.952 436 R CB -0.596 29.471 30.300 -0.389 0.000 0.854 436 R HN 0.476 nan 8.270 nan 0.000 0.436 437 N N -0.235 118.181 118.700 -0.474 0.000 2.069 437 N HA -0.153 4.588 4.740 0.000 0.000 0.191 437 N C 1.838 176.906 175.510 -0.736 0.000 1.031 437 N CA 1.767 54.505 53.050 -0.519 0.000 0.852 437 N CB 0.044 38.263 38.487 -0.447 0.000 1.018 437 N HN 0.081 nan 8.380 nan 0.000 0.423 438 V N 1.418 120.764 119.914 -0.946 0.000 2.270 438 V HA -0.181 3.939 4.120 0.000 0.000 0.245 438 V C 2.536 177.905 176.094 -1.209 0.000 1.043 438 V CA 1.721 63.374 62.300 -1.079 0.000 1.014 438 V CB -0.661 30.406 31.823 -1.259 0.000 0.645 438 V HN 0.301 nan 8.190 nan 0.000 0.447 439 V N -1.950 117.121 119.914 -1.406 0.000 2.667 439 V HA -0.110 4.010 4.120 0.000 0.000 0.252 439 V C 2.136 177.785 176.094 -0.743 0.000 1.065 439 V CA 2.185 63.576 62.300 -1.516 0.000 1.083 439 V CB -0.429 30.579 31.823 -1.359 0.000 0.692 439 V HN 0.477 nan 8.190 nan 0.000 0.468 440 S N 1.423 116.772 115.700 -0.585 0.000 2.377 440 S HA -0.038 4.432 4.470 0.000 0.000 0.223 440 S C 1.841 176.260 174.600 -0.301 0.000 1.030 440 S CA 1.374 59.366 58.200 -0.347 0.000 0.970 440 S CB -0.506 62.517 63.200 -0.294 0.000 0.830 440 S HN 0.666 nan 8.310 nan 0.000 0.473 441 N N 1.747 120.165 118.700 -0.471 0.000 2.270 441 N HA -0.021 4.720 4.740 0.000 0.000 0.181 441 N C 0.629 175.954 175.510 -0.308 0.000 1.016 441 N CA 0.378 53.116 53.050 -0.520 0.000 0.870 441 N CB -0.581 37.179 38.487 -1.212 0.000 0.979 441 N HN 0.530 nan 8.380 nan 0.000 0.431 442 N N -0.451 118.075 118.700 -0.291 0.000 2.782 442 N HA -0.143 4.597 4.740 0.000 0.000 0.251 442 N C -1.252 174.484 175.510 0.376 0.000 1.101 442 N CA 0.414 53.530 53.050 0.110 0.000 0.764 442 N CB -0.790 37.886 38.487 0.315 0.000 1.122 442 N HN 0.408 nan 8.380 nan 0.000 0.561 443 W N -0.242 121.133 121.300 0.124 0.000 3.107 443 W HA 0.666 5.326 4.660 0.000 0.000 0.331 443 W C -1.216 175.379 176.519 0.126 0.000 1.204 443 W CA -1.023 56.471 57.345 0.248 0.000 1.184 443 W CB 0.395 29.954 29.460 0.165 0.000 1.421 443 W HN -0.073 nan 8.180 nan 0.000 0.544 444 L N 1.823 123.364 121.223 0.529 0.000 2.334 444 L HA 0.608 4.948 4.340 0.000 0.000 0.273 444 L C -0.526 176.676 176.870 0.554 0.000 1.013 444 L CA -0.380 54.684 54.840 0.372 0.000 0.816 444 L CB 1.887 44.188 42.059 0.403 0.000 1.278 444 L HN 0.575 nan 8.230 nan 0.000 0.431 445 E N 1.907 122.369 120.200 0.436 0.000 2.218 445 E HA 0.412 4.762 4.350 0.000 0.000 0.263 445 E C -1.364 175.455 176.600 0.366 0.000 0.879 445 E CA -0.647 55.998 56.400 0.409 0.000 0.762 445 E CB 1.294 31.208 29.700 0.358 0.000 1.166 445 E HN 0.748 nan 8.360 nan 0.000 0.415 446 T N 2.351 117.139 114.554 0.389 0.000 2.806 446 T HA 0.568 4.918 4.350 0.000 0.000 0.290 446 T C 0.071 174.877 174.700 0.177 0.000 0.966 446 T CA -0.758 61.509 62.100 0.278 0.000 1.060 446 T CB 1.116 70.167 68.868 0.305 0.000 0.927 446 T HN 0.409 nan 8.240 nan 0.000 0.485 447 R N 1.321 121.903 120.500 0.138 0.000 2.837 447 R HA 0.584 4.924 4.340 0.000 0.000 0.271 447 R C -0.109 176.233 176.300 0.071 0.000 0.993 447 R CA -1.196 54.960 56.100 0.095 0.000 0.931 447 R CB 1.898 32.256 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 0.051 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 30.317 30.300 0.028 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535