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_C 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 0.000 174.429 174.700 -0.452 0.000 1.109 2 T CA 0.000 61.910 62.100 -0.316 0.000 1.349 2 T CB 0.000 68.609 68.868 -0.432 0.000 0.612 3 I N 3.069 123.323 120.570 -0.527 0.000 2.331 3 I HA 0.454 4.624 4.170 -0.001 0.000 0.292 3 I C -0.865 174.841 176.117 -0.686 0.000 0.998 3 I CA -0.541 60.538 61.300 -0.369 0.000 1.267 3 I CB 0.612 38.444 38.000 -0.280 0.000 1.386 3 I HN 0.535 nan 8.210 nan 0.000 0.476 4 F N 5.135 125.001 119.950 -0.140 0.000 2.325 4 F HA 0.344 4.870 4.527 -0.001 0.000 0.369 4 F C 0.295 176.061 175.800 -0.057 0.000 1.095 4 F CA -0.818 56.888 58.000 -0.489 0.000 1.082 4 F CB 0.910 39.554 39.000 -0.593 0.000 1.289 4 F HN 0.373 nan 8.300 nan 0.000 0.462 5 Q N 3.094 122.951 119.800 0.096 0.000 2.295 5 Q HA 0.389 4.729 4.340 -0.001 0.000 0.259 5 Q C -1.237 174.969 176.000 0.343 0.000 0.976 5 Q CA 0.017 56.005 55.803 0.309 0.000 0.923 5 Q CB 0.455 29.270 28.738 0.129 0.000 1.185 5 Q HN 0.437 nan 8.270 nan 0.000 0.410 6 F N 4.764 124.924 119.950 0.350 0.000 2.380 6 F HA 0.484 5.010 4.527 -0.001 0.000 0.321 6 F C -1.615 174.303 175.800 0.197 0.000 1.103 6 F CA -2.212 55.906 58.000 0.198 0.000 1.067 6 F CB 0.468 39.494 39.000 0.043 0.000 1.265 6 F HN 0.567 nan 8.300 nan 0.000 0.517 7 P HA 0.023 nan 4.420 nan 0.000 0.271 7 P C 0.095 177.589 177.300 0.322 0.000 1.218 7 P CA -0.112 63.153 63.100 0.274 0.000 0.780 7 P CB 0.706 32.547 31.700 0.235 0.000 0.901 8 Q N 2.219 122.164 119.800 0.241 0.000 2.133 8 Q HA -0.228 4.112 4.340 -0.001 0.000 0.208 8 Q C 0.434 176.568 176.000 0.223 0.000 0.991 8 Q CA 2.109 58.044 55.803 0.220 0.000 0.867 8 Q CB -0.599 28.233 28.738 0.157 0.000 0.911 8 Q HN 0.380 nan 8.270 nan 0.000 0.417 9 D N -0.578 119.943 120.400 0.202 0.000 2.463 9 D HA 0.066 4.706 4.640 -0.001 0.000 0.224 9 D C -0.743 175.649 176.300 0.153 0.000 1.174 9 D CA -0.256 53.842 54.000 0.162 0.000 0.829 9 D CB -0.371 40.499 40.800 0.116 0.000 0.993 9 D HN 0.168 nan 8.370 nan 0.000 0.497 10 F N 1.609 121.590 119.950 0.051 0.000 2.572 10 F HA 0.098 4.625 4.527 -0.001 0.000 0.370 10 F C 0.509 176.206 175.800 -0.172 0.000 1.103 10 F CA 0.025 57.974 58.000 -0.086 0.000 1.286 10 F CB 0.610 39.539 39.000 -0.118 0.000 1.105 10 F HN -0.190 nan 8.300 nan 0.000 0.583 11 M N 7.056 126.118 119.600 -0.897 0.000 2.055 11 M HA 0.209 4.688 4.480 -0.001 0.000 0.347 11 M C -1.605 174.357 176.300 -0.563 0.000 1.123 11 M CA -0.310 54.706 55.300 -0.473 0.000 1.035 11 M CB 0.434 32.914 32.600 -0.200 0.000 1.484 11 M HN 0.602 nan 8.290 nan 0.000 0.428 12 W N 3.444 124.724 121.300 -0.034 0.000 2.365 12 W HA 0.665 5.325 4.660 -0.001 0.000 0.316 12 W C 0.499 177.069 176.519 0.085 0.000 1.164 12 W CA -0.135 57.255 57.345 0.075 0.000 1.204 12 W CB 1.347 30.790 29.460 -0.029 0.000 1.213 12 W HN 0.713 nan 8.180 nan 0.000 0.539 13 G N 0.555 109.622 108.800 0.446 0.000 2.749 13 G HA2 0.705 4.665 3.960 -0.001 0.000 0.300 13 G HA3 0.705 4.665 3.960 -0.001 0.000 0.300 13 G C -1.080 174.049 174.900 0.380 0.000 1.352 13 G CA -0.781 44.512 45.100 0.322 0.000 0.789 13 G HN 0.432 nan 8.290 nan 0.000 0.509 14 T N -3.146 111.585 114.554 0.295 0.000 2.865 14 T HA 0.874 5.224 4.350 -0.001 0.000 0.294 14 T C -0.504 174.294 174.700 0.163 0.000 1.119 14 T CA -0.179 62.055 62.100 0.223 0.000 1.007 14 T CB 1.845 70.855 68.868 0.236 0.000 1.225 14 T HN 2.016 nan 8.240 nan 0.000 0.515 15 A N 0.892 123.740 122.820 0.046 0.000 2.515 15 A HA 0.944 5.264 4.320 -0.001 0.000 0.298 15 A C -0.037 177.395 177.584 -0.253 0.000 1.059 15 A CA -0.623 51.407 52.037 -0.012 0.000 0.698 15 A CB 1.554 20.684 19.000 0.217 0.000 1.289 15 A HN 1.565 nan 8.150 nan 0.000 0.404 16 T N -1.593 112.879 114.554 -0.137 0.000 2.838 16 T HA 0.912 5.261 4.350 -0.001 0.000 0.292 16 T C -0.249 174.503 174.700 0.087 0.000 1.113 16 T CA -0.146 61.856 62.100 -0.163 0.000 1.008 16 T CB 1.596 70.471 68.868 0.012 0.000 1.259 16 T HN 2.145 nan 8.240 nan 0.000 0.520 17 A N -0.228 122.608 122.820 0.026 0.000 2.430 17 A HA 0.919 5.239 4.320 -0.001 0.000 0.300 17 A C 1.301 178.858 177.584 -0.044 0.000 1.124 17 A CA -0.437 51.471 52.037 -0.214 0.000 0.766 17 A CB 0.961 19.428 19.000 -0.890 0.000 1.328 17 A HN 1.456 nan 8.150 nan 0.000 0.424 18 A N 0.005 122.856 122.820 0.053 0.000 1.845 18 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 18 A C 1.852 179.514 177.584 0.130 0.000 1.195 18 A CA 2.162 54.319 52.037 0.199 0.000 0.616 18 A CB -1.045 18.142 19.000 0.312 0.000 0.832 18 A HN 1.293 nan 8.150 nan 0.000 0.443 19 Y N 0.710 121.014 120.300 0.006 0.000 2.421 19 Y HA -0.121 4.429 4.550 -0.001 0.000 0.292 19 Y C 2.385 178.178 175.900 -0.178 0.000 1.136 19 Y CA 1.776 59.851 58.100 -0.042 0.000 1.255 19 Y CB -0.193 38.292 38.460 0.042 0.000 0.991 19 Y HN 0.465 nan 8.280 nan 0.000 0.552 20 Q N -0.618 118.992 119.800 -0.317 0.000 2.212 20 Q HA -0.003 4.337 4.340 -0.001 0.000 0.199 20 Q C 1.874 177.784 176.000 -0.150 0.000 0.950 20 Q CA 1.725 57.313 55.803 -0.357 0.000 0.863 20 Q CB 0.145 28.627 28.738 -0.427 0.000 0.944 20 Q HN 0.730 nan 8.270 nan 0.000 0.465 21 I N -3.340 117.186 120.570 -0.074 0.000 4.244 21 I HA 0.213 4.383 4.170 -0.001 0.000 0.318 21 I C 0.177 176.323 176.117 0.048 0.000 1.282 21 I CA -0.219 61.099 61.300 0.031 0.000 1.276 21 I CB 0.361 38.406 38.000 0.074 0.000 1.183 21 I HN -0.207 nan 8.210 nan 0.000 0.431 22 E N 2.561 122.779 120.200 0.030 0.000 2.316 22 E HA 0.319 4.668 4.350 -0.001 0.000 0.275 22 E C 0.440 177.035 176.600 -0.010 0.000 1.029 22 E CA -0.037 56.394 56.400 0.052 0.000 0.871 22 E CB 1.190 30.931 29.700 0.070 0.000 1.022 22 E HN 0.467 nan 8.360 nan 0.000 0.418 23 G N 2.156 110.974 108.800 0.029 0.000 3.782 23 G HA2 0.383 4.343 3.960 -0.001 0.000 0.288 23 G HA3 0.383 4.343 3.960 -0.001 0.000 0.288 23 G C 0.115 175.051 174.900 0.059 0.000 1.300 23 G CA -0.012 45.120 45.100 0.053 0.000 1.261 23 G HN 0.441 nan 8.290 nan 0.000 0.591 24 A N 0.212 123.005 122.820 -0.044 0.000 3.208 24 A HA 0.385 4.705 4.320 -0.001 0.000 0.252 24 A C 0.221 177.710 177.584 -0.157 0.000 1.225 24 A CA -0.455 51.515 52.037 -0.112 0.000 0.980 24 A CB -0.755 18.010 19.000 -0.392 0.000 1.414 24 A HN 0.603 nan 8.150 nan 0.000 0.721 25 Y N -0.609 119.624 120.300 -0.111 0.000 2.439 25 Y HA 0.101 4.651 4.550 -0.001 0.000 0.292 25 Y C 1.363 177.243 175.900 -0.033 0.000 1.130 25 Y CA 1.920 59.997 58.100 -0.038 0.000 1.254 25 Y CB 0.030 38.538 38.460 0.079 0.000 1.000 25 Y HN 0.452 nan 8.280 nan 0.000 0.554 26 Q N 0.544 119.954 119.800 -0.650 0.000 2.247 26 Q HA 0.117 4.456 4.340 -0.001 0.000 0.211 26 Q C -0.227 175.600 176.000 -0.289 0.000 0.861 26 Q CA -0.139 55.333 55.803 -0.552 0.000 0.949 26 Q CB 0.572 28.888 28.738 -0.703 0.000 1.115 26 Q HN 0.543 nan 8.270 nan 0.000 0.507 27 E N 0.911 120.944 120.200 -0.278 0.000 2.301 27 E HA 0.003 4.352 4.350 -0.001 0.000 0.275 27 E C -0.642 175.847 176.600 -0.185 0.000 1.030 27 E CA -0.227 56.047 56.400 -0.212 0.000 0.852 27 E CB 0.563 30.106 29.700 -0.261 0.000 1.060 27 E HN 0.059 nan 8.360 nan 0.000 0.401 28 D N 2.959 123.322 120.400 -0.062 0.000 2.772 28 D HA -0.197 4.442 4.640 -0.001 0.000 0.233 28 D C 0.546 176.839 176.300 -0.011 0.000 1.143 28 D CA 1.462 55.462 54.000 0.000 0.000 0.700 28 D CB -1.555 39.288 40.800 0.072 0.000 1.076 28 D HN 0.884 nan 8.370 nan 0.000 0.430 29 G N 0.200 108.979 108.800 -0.036 0.000 2.153 29 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.252 29 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.252 29 G C 0.352 175.239 174.900 -0.020 0.000 0.994 29 G CA 0.471 45.557 45.100 -0.022 0.000 0.698 29 G HN 0.675 nan 8.290 nan 0.000 0.521 30 R N 0.704 121.173 120.500 -0.051 0.000 2.502 30 R HA 0.378 4.717 4.340 -0.001 0.000 0.292 30 R C 1.230 177.523 176.300 -0.013 0.000 0.998 30 R CA 0.620 56.704 56.100 -0.027 0.000 1.056 30 R CB -0.121 30.135 30.300 -0.073 0.000 0.939 30 R HN 0.379 nan 8.270 nan 0.000 0.411 31 G N 3.710 112.521 108.800 0.019 0.000 2.562 31 G HA2 0.278 4.237 3.960 -0.001 0.000 0.275 31 G HA3 0.278 4.237 3.960 -0.001 0.000 0.275 31 G C -0.286 174.637 174.900 0.038 0.000 1.196 31 G CA -0.856 44.253 45.100 0.015 0.000 0.908 31 G HN 0.542 nan 8.290 nan 0.000 0.524 32 L N 1.037 122.283 121.223 0.039 0.000 2.367 32 L HA 0.277 4.616 4.340 -0.001 0.000 0.275 32 L C 1.205 178.081 176.870 0.011 0.000 1.129 32 L CA -0.440 54.440 54.840 0.067 0.000 0.839 32 L CB 1.109 43.214 42.059 0.076 0.000 1.133 32 L HN 0.647 nan 8.230 nan 0.000 0.453 33 S N 2.922 118.631 115.700 0.015 0.000 2.693 33 S HA 0.315 4.785 4.470 -0.001 0.000 0.276 33 S C 1.217 175.790 174.600 -0.046 0.000 1.192 33 S CA -0.788 57.400 58.200 -0.020 0.000 0.994 33 S CB 1.060 64.271 63.200 0.018 0.000 1.012 33 S HN 0.619 nan 8.310 nan 0.000 0.550 34 I N -2.879 117.662 120.570 -0.048 0.000 2.530 34 I HA 0.001 4.171 4.170 -0.001 0.000 0.257 34 I C 1.579 177.593 176.117 -0.173 0.000 1.179 34 I CA 0.988 62.224 61.300 -0.107 0.000 1.440 34 I CB -0.394 37.526 38.000 -0.133 0.000 1.087 34 I HN 0.637 nan 8.210 nan 0.000 0.440 35 W N 1.973 123.164 121.300 -0.181 0.000 2.576 35 W HA 0.017 4.677 4.660 -0.001 0.000 0.270 35 W C 1.888 178.181 176.519 -0.376 0.000 1.255 35 W CA 0.820 58.024 57.345 -0.235 0.000 1.314 35 W CB -0.009 29.226 29.460 -0.375 0.000 1.101 35 W HN 0.156 nan 8.180 nan 0.000 0.595 36 D N -0.836 119.414 120.400 -0.250 0.000 2.084 36 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 36 D C 2.112 178.169 176.300 -0.406 0.000 0.985 36 D CA 2.251 56.049 54.000 -0.337 0.000 0.826 36 D CB -0.611 40.123 40.800 -0.111 0.000 0.978 36 D HN -0.106 nan 8.370 nan 0.000 0.456 37 T N 0.280 114.751 114.554 -0.138 0.000 2.635 37 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 37 T C 1.640 176.350 174.700 0.018 0.000 1.040 37 T CA 0.918 62.999 62.100 -0.030 0.000 1.156 37 T CB -0.559 68.303 68.868 -0.009 0.000 0.863 37 T HN 0.080 nan 8.240 nan 0.000 0.430 38 F N 2.052 121.889 119.950 -0.189 0.000 2.069 38 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 38 F C 2.541 178.322 175.800 -0.032 0.000 1.113 38 F CA 1.059 58.939 58.000 -0.200 0.000 1.214 38 F CB -0.811 37.877 39.000 -0.520 0.000 0.978 38 F HN 0.149 nan 8.300 nan 0.000 0.474 39 A N -1.367 121.570 122.820 0.195 0.000 2.070 39 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 39 A C 1.585 179.266 177.584 0.162 0.000 1.159 39 A CA 1.625 53.808 52.037 0.243 0.000 0.656 39 A CB -1.014 18.221 19.000 0.392 0.000 0.800 39 A HN 0.564 nan 8.150 nan 0.000 0.453 40 H N -0.200 118.906 119.070 0.060 0.000 2.539 40 H HA 0.134 4.689 4.556 -0.001 0.000 0.267 40 H C -0.145 175.171 175.328 -0.021 0.000 0.982 40 H CA 0.484 56.542 56.048 0.016 0.000 1.146 40 H CB -0.297 29.481 29.762 0.028 0.000 1.382 40 H HN 0.261 nan 8.280 nan 0.000 0.577 41 T N 3.493 118.066 114.554 0.032 0.000 2.743 41 T HA 0.245 4.594 4.350 -0.001 0.000 0.293 41 T C -2.423 172.227 174.700 -0.084 0.000 0.945 41 T CA -1.531 60.540 62.100 -0.049 0.000 1.030 41 T CB 1.653 70.445 68.868 -0.128 0.000 0.912 41 T HN -0.005 nan 8.240 nan 0.000 0.483 42 P HA 0.227 nan 4.420 nan 0.000 0.261 42 P C 1.099 178.352 177.300 -0.078 0.000 1.183 42 P CA 0.857 63.926 63.100 -0.053 0.000 0.761 42 P CB 0.266 31.945 31.700 -0.036 0.000 0.785 43 G N 2.811 111.566 108.800 -0.075 0.000 2.213 43 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.236 43 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.236 43 G C 1.224 176.063 174.900 -0.102 0.000 0.991 43 G CA -0.064 44.996 45.100 -0.067 0.000 0.629 43 G HN 0.437 nan 8.290 nan 0.000 0.517 44 K N -0.169 120.097 120.400 -0.222 0.000 2.137 44 K HA 0.388 4.708 4.320 -0.001 0.000 0.202 44 K C 1.032 177.549 176.600 -0.137 0.000 1.052 44 K CA 1.033 57.056 56.287 -0.441 0.000 0.961 44 K CB 0.177 31.951 32.500 -1.209 0.000 0.741 44 K HN 0.463 nan 8.250 nan 0.000 0.452 45 V N 1.632 121.549 119.914 0.006 0.000 2.735 45 V HA 0.230 4.349 4.120 -0.001 0.000 0.310 45 V C -0.591 175.601 176.094 0.163 0.000 1.061 45 V CA -1.301 61.128 62.300 0.215 0.000 0.913 45 V CB 1.794 33.849 31.823 0.387 0.000 1.005 45 V HN 0.102 nan 8.190 nan 0.000 0.428 46 F N 5.211 125.236 119.950 0.125 0.000 2.590 46 F HA 0.113 4.640 4.527 -0.001 0.000 0.389 46 F C 1.404 177.264 175.800 0.099 0.000 1.049 46 F CA 1.381 59.437 58.000 0.093 0.000 1.199 46 F CB -0.395 38.650 39.000 0.076 0.000 1.058 46 F HN 0.874 nan 8.300 nan 0.000 0.556 47 N N 3.544 121.711 118.700 -0.888 0.000 2.909 47 N HA -0.215 4.524 4.740 -0.001 0.000 0.242 47 N C 0.936 176.317 175.510 -0.215 0.000 0.975 47 N CA 0.702 53.346 53.050 -0.677 0.000 0.921 47 N CB -1.414 36.629 38.487 -0.740 0.000 1.112 47 N HN 1.511 nan 8.380 nan 0.000 0.581 48 G N 0.102 108.841 108.800 -0.101 0.000 2.153 48 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.252 48 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.252 48 G C -0.226 174.733 174.900 0.098 0.000 0.994 48 G CA 0.622 45.727 45.100 0.009 0.000 0.698 48 G HN 0.645 nan 8.290 nan 0.000 0.521 49 D N 0.768 121.266 120.400 0.162 0.000 2.419 49 D HA 0.430 5.069 4.640 -0.001 0.000 0.236 49 D C 0.924 177.428 176.300 0.340 0.000 1.165 49 D CA 1.057 55.238 54.000 0.302 0.000 0.882 49 D CB 0.619 41.653 40.800 0.391 0.000 1.201 49 D HN 0.767 nan 8.370 nan 0.000 0.443 50 N N -2.186 116.599 118.700 0.142 0.000 2.972 50 N HA 0.470 5.210 4.740 -0.001 0.000 0.262 50 N C 0.212 175.252 175.510 -0.784 0.000 1.478 50 N CA -1.048 51.838 53.050 -0.273 0.000 0.841 50 N CB 0.601 39.105 38.487 0.027 0.000 1.512 50 N HN 0.179 nan 8.380 nan 0.000 0.548 51 G N -0.995 107.142 108.800 -1.104 0.000 3.383 51 G HA2 0.007 3.967 3.960 -0.001 0.000 0.251 51 G HA3 0.007 3.967 3.960 -0.001 0.000 0.251 51 G C 0.156 174.692 174.900 -0.607 0.000 1.203 51 G CA -0.307 44.063 45.100 -1.217 0.000 0.852 51 G HN 0.491 nan 8.290 nan 0.000 0.531 52 N N 0.447 118.900 118.700 -0.411 0.000 2.061 52 N HA -0.140 4.600 4.740 -0.001 0.000 0.193 52 N C 2.003 177.482 175.510 -0.052 0.000 1.030 52 N CA 1.428 54.256 53.050 -0.370 0.000 0.856 52 N CB -0.031 38.221 38.487 -0.391 0.000 1.023 52 N HN 0.268 nan 8.380 nan 0.000 0.424 53 V N -0.844 119.022 119.914 -0.079 0.000 3.151 53 V HA 0.356 4.475 4.120 -0.001 0.000 0.241 53 V C 1.285 177.366 176.094 -0.021 0.000 1.173 53 V CA 0.624 62.919 62.300 -0.009 0.000 1.154 53 V CB -0.329 31.491 31.823 -0.005 0.000 0.898 53 V HN 0.406 nan 8.190 nan 0.000 0.473 54 A N 0.389 123.174 122.820 -0.059 0.000 5.324 54 A HA -0.415 3.904 4.320 -0.001 0.000 0.337 54 A C 1.537 179.216 177.584 0.160 0.000 1.730 54 A CA 2.312 54.387 52.037 0.063 0.000 0.711 54 A CB -1.934 17.050 19.000 -0.026 0.000 1.434 54 A HN 0.626 nan 8.150 nan 0.000 0.400 55 C N -0.331 119.081 119.300 0.187 0.000 2.754 55 C HA 0.464 4.924 4.460 -0.001 0.000 0.276 55 C C 0.963 176.019 174.990 0.110 0.000 1.264 55 C CA 0.872 59.994 59.018 0.175 0.000 1.700 55 C CB -1.191 26.637 27.740 0.147 0.000 1.885 55 C HN 0.968 nan 8.230 nan 0.000 0.607 56 D N 0.660 121.128 120.400 0.114 0.000 2.751 56 D HA -0.165 4.474 4.640 -0.001 0.000 0.233 56 D C 1.117 177.510 176.300 0.156 0.000 1.149 56 D CA 0.896 54.989 54.000 0.156 0.000 0.682 56 D CB -1.087 39.821 40.800 0.179 0.000 1.068 56 D HN 0.415 nan 8.370 nan 0.000 0.429 57 S N -1.195 114.588 115.700 0.138 0.000 2.561 57 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 57 S C 1.292 176.038 174.600 0.243 0.000 0.977 57 S CA 0.200 58.510 58.200 0.183 0.000 0.926 57 S CB -0.156 63.157 63.200 0.188 0.000 0.769 57 S HN 0.564 nan 8.310 nan 0.000 0.533 58 Y N 1.770 122.014 120.300 -0.093 0.000 2.274 58 Y HA -0.190 4.360 4.550 -0.001 0.000 0.290 58 Y C 1.784 177.572 175.900 -0.185 0.000 1.145 58 Y CA 1.694 59.537 58.100 -0.428 0.000 1.203 58 Y CB -0.157 37.852 38.460 -0.752 0.000 0.984 58 Y HN 0.470 nan 8.280 nan 0.000 0.533 59 H N -2.468 116.711 119.070 0.181 0.000 2.788 59 H HA 0.320 4.875 4.556 -0.001 0.000 0.262 59 H C 1.202 176.508 175.328 -0.035 0.000 0.968 59 H CA 0.161 56.262 56.048 0.088 0.000 1.218 59 H CB 0.394 30.201 29.762 0.076 0.000 1.443 59 H HN 0.026 nan 8.280 nan 0.000 0.478 60 R N 1.030 121.588 120.500 0.097 0.000 2.507 60 R HA 0.065 4.405 4.340 -0.001 0.000 0.298 60 R C 0.477 176.711 176.300 -0.109 0.000 0.999 60 R CA -0.107 55.965 56.100 -0.047 0.000 1.082 60 R CB 0.012 30.315 30.300 0.006 0.000 1.246 60 R HN 0.470 nan 8.270 nan 0.000 0.553 61 Y N 0.167 120.474 120.300 0.011 0.000 2.333 61 Y HA -0.006 4.544 4.550 -0.001 0.000 0.290 61 Y C 1.357 177.213 175.900 -0.073 0.000 1.144 61 Y CA 0.744 58.827 58.100 -0.029 0.000 1.228 61 Y CB -0.307 38.138 38.460 -0.025 0.000 0.985 61 Y HN -0.003 nan 8.280 nan 0.000 0.542 62 E N 1.024 120.845 120.200 -0.631 0.000 2.106 62 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 62 E C 2.020 178.510 176.600 -0.184 0.000 0.984 62 E CA 1.260 57.447 56.400 -0.355 0.000 0.806 62 E CB -0.202 29.245 29.700 -0.421 0.000 0.750 62 E HN 0.808 nan 8.360 nan 0.000 0.458 63 E N 1.500 121.592 120.200 -0.179 0.000 2.106 63 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 63 E C 1.293 177.836 176.600 -0.094 0.000 0.984 63 E CA 1.365 57.696 56.400 -0.116 0.000 0.806 63 E CB 0.057 29.694 29.700 -0.106 0.000 0.750 63 E HN 0.073 nan 8.360 nan 0.000 0.458 64 D N 0.903 121.247 120.400 -0.093 0.000 2.117 64 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 64 D C 2.086 178.312 176.300 -0.123 0.000 0.987 64 D CA 1.099 55.043 54.000 -0.093 0.000 0.829 64 D CB -0.202 40.551 40.800 -0.079 0.000 0.961 64 D HN 0.344 nan 8.370 nan 0.000 0.460 65 I N 0.547 121.041 120.570 -0.126 0.000 2.394 65 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 65 I C 2.551 178.622 176.117 -0.076 0.000 1.136 65 I CA 0.654 61.876 61.300 -0.129 0.000 1.425 65 I CB -0.083 37.865 38.000 -0.086 0.000 1.079 65 I HN -0.075 nan 8.210 nan 0.000 0.425 66 R N 1.347 121.810 120.500 -0.062 0.000 2.075 66 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 66 R C 2.309 178.604 176.300 -0.008 0.000 1.126 66 R CA 1.265 57.344 56.100 -0.036 0.000 0.963 66 R CB -0.146 30.129 30.300 -0.043 0.000 0.858 66 R HN 0.300 nan 8.270 nan 0.000 0.435 67 L N 1.063 122.278 121.223 -0.012 0.000 2.046 67 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 67 L C 2.712 179.658 176.870 0.126 0.000 1.077 67 L CA 1.686 56.554 54.840 0.046 0.000 0.747 67 L CB -0.398 41.650 42.059 -0.018 0.000 0.896 67 L HN 0.399 nan 8.230 nan 0.000 0.432 68 M N -1.415 118.204 119.600 0.032 0.000 2.619 68 M HA -0.058 4.421 4.480 -0.001 0.000 0.251 68 M C 1.908 178.203 176.300 -0.007 0.000 1.106 68 M CA 1.310 56.619 55.300 0.015 0.000 1.086 68 M CB -0.149 32.409 32.600 -0.071 0.000 1.465 68 M HN -0.082 nan 8.290 nan 0.000 0.506 69 K N 1.539 121.936 120.400 -0.005 0.000 2.098 69 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 69 K C 1.491 178.089 176.600 -0.002 0.000 1.051 69 K CA 1.681 57.964 56.287 -0.006 0.000 0.957 69 K CB -0.099 32.397 32.500 -0.006 0.000 0.738 69 K HN 0.567 nan 8.250 nan 0.000 0.447 70 E N 0.281 120.501 120.200 0.034 0.000 2.204 70 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 70 E C 1.668 178.250 176.600 -0.030 0.000 0.989 70 E CA 0.722 57.153 56.400 0.051 0.000 0.824 70 E CB -0.161 29.627 29.700 0.146 0.000 0.756 70 E HN 0.096 nan 8.360 nan 0.000 0.477 71 L N 0.286 121.446 121.223 -0.105 0.000 2.127 71 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 71 L C 1.550 178.245 176.870 -0.292 0.000 1.089 71 L CA 2.192 56.818 54.840 -0.358 0.000 0.757 71 L CB -0.685 41.191 42.059 -0.306 0.000 0.899 71 L HN 0.335 nan 8.230 nan 0.000 0.434 72 G N -1.314 107.386 108.800 -0.168 0.000 2.132 72 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.234 72 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.234 72 G C 0.290 175.112 174.900 -0.130 0.000 0.989 72 G CA 0.252 45.260 45.100 -0.153 0.000 0.676 72 G HN 0.288 nan 8.290 nan 0.000 0.522 73 I N -0.159 120.358 120.570 -0.088 0.000 2.720 73 I HA 0.485 4.655 4.170 -0.001 0.000 0.287 73 I C 1.629 177.789 176.117 0.072 0.000 1.090 73 I CA -0.485 60.816 61.300 0.001 0.000 1.384 73 I CB 0.905 38.932 38.000 0.046 0.000 1.420 73 I HN 0.134 nan 8.210 nan 0.000 0.575 74 R N 1.500 122.080 120.500 0.134 0.000 2.250 74 R HA 0.186 4.525 4.340 -0.001 0.000 0.194 74 R C -0.252 176.132 176.300 0.139 0.000 0.927 74 R CA 0.492 56.669 56.100 0.128 0.000 1.052 74 R CB 0.374 30.755 30.300 0.136 0.000 1.055 74 R HN 0.806 nan 8.270 nan 0.000 0.537 75 T N -2.066 112.587 114.554 0.166 0.000 2.907 75 T HA 0.402 4.752 4.350 -0.001 0.000 0.290 75 T C -1.424 173.453 174.700 0.294 0.000 1.066 75 T CA -0.607 61.617 62.100 0.205 0.000 1.012 75 T CB 1.992 70.967 68.868 0.178 0.000 1.184 75 T HN 0.009 nan 8.240 nan 0.000 0.522 76 Y N 0.760 121.163 120.300 0.172 0.000 2.332 76 Y HA 0.572 5.122 4.550 -0.001 0.000 0.325 76 Y C -0.523 175.549 175.900 0.288 0.000 1.054 76 Y CA -1.473 56.739 58.100 0.187 0.000 1.119 76 Y CB 1.484 40.040 38.460 0.159 0.000 1.168 76 Y HN 0.835 nan 8.280 nan 0.000 0.439 77 R N 6.687 127.063 120.500 -0.207 0.000 2.265 77 R HA 0.571 4.911 4.340 -0.001 0.000 0.314 77 R C -1.564 174.428 176.300 -0.512 0.000 1.053 77 R CA -0.204 55.736 56.100 -0.266 0.000 0.931 77 R CB 0.291 30.476 30.300 -0.193 0.000 1.024 77 R HN 0.541 nan 8.270 nan 0.000 0.457 78 F N 0.952 120.614 119.950 -0.480 0.000 2.629 78 F HA 0.608 5.134 4.527 -0.001 0.000 0.316 78 F C -0.838 174.896 175.800 -0.110 0.000 1.081 78 F CA -1.240 56.552 58.000 -0.347 0.000 0.954 78 F CB 1.238 40.048 39.000 -0.317 0.000 1.337 78 F HN 0.443 nan 8.300 nan 0.000 0.474 79 S N 0.797 116.468 115.700 -0.048 0.000 2.681 79 S HA 0.831 5.301 4.470 -0.001 0.000 0.299 79 S C -1.135 173.500 174.600 0.059 0.000 1.113 79 S CA -0.637 57.524 58.200 -0.066 0.000 1.013 79 S CB 1.658 64.894 63.200 0.060 0.000 1.076 79 S HN 0.752 nan 8.310 nan 0.000 0.534 80 V N 2.406 122.292 119.914 -0.046 0.000 2.407 80 V HA 0.433 4.553 4.120 -0.001 0.000 0.278 80 V C 0.637 176.863 176.094 0.219 0.000 1.037 80 V CA -0.677 61.519 62.300 -0.172 0.000 0.900 80 V CB 1.287 32.948 31.823 -0.269 0.000 0.983 80 V HN 1.000 nan 8.190 nan 0.000 0.459 81 S N 5.629 121.560 115.700 0.385 0.000 2.437 81 S HA -0.007 4.462 4.470 -0.001 0.000 0.304 81 S C 0.861 175.696 174.600 0.392 0.000 1.167 81 S CA -0.373 58.075 58.200 0.413 0.000 1.106 81 S CB -0.306 63.155 63.200 0.435 0.000 1.099 81 S HN 0.796 nan 8.310 nan 0.000 0.524 82 W N 7.483 128.785 121.300 0.002 0.000 2.290 82 W HA -0.101 4.559 4.660 -0.001 0.000 0.328 82 W C -1.337 175.115 176.519 -0.111 0.000 1.272 82 W CA 1.522 58.608 57.345 -0.430 0.000 1.262 82 W CB -1.785 27.342 29.460 -0.554 0.000 1.151 82 W HN 0.594 nan 8.180 nan 0.000 0.473 83 P HA -0.081 nan 4.420 nan 0.000 0.242 83 P C 1.333 178.724 177.300 0.150 0.000 1.197 83 P CA 1.234 64.399 63.100 0.108 0.000 0.765 83 P CB -0.325 31.389 31.700 0.022 0.000 0.936 84 R N -0.678 119.956 120.500 0.223 0.000 2.127 84 R HA 0.077 4.416 4.340 -0.001 0.000 0.217 84 R C 1.927 178.348 176.300 0.202 0.000 1.074 84 R CA 0.714 56.941 56.100 0.211 0.000 0.991 84 R CB -0.072 30.418 30.300 0.316 0.000 0.895 84 R HN 0.178 nan 8.270 nan 0.000 0.450 85 I N -0.769 119.947 120.570 0.244 0.000 2.556 85 I HA 0.001 4.171 4.170 -0.001 0.000 0.251 85 I C 0.363 176.332 176.117 -0.247 0.000 1.105 85 I CA 1.010 62.362 61.300 0.088 0.000 1.436 85 I CB -0.265 37.917 38.000 0.304 0.000 1.139 85 I HN -0.104 nan 8.210 nan 0.000 0.438 86 F N 1.972 122.102 119.950 0.301 0.000 2.451 86 F HA 0.389 4.916 4.527 -0.001 0.000 0.367 86 F C -1.724 174.134 175.800 0.096 0.000 1.100 86 F CA -2.044 56.089 58.000 0.220 0.000 1.171 86 F CB 0.569 39.760 39.000 0.318 0.000 1.405 86 F HN -0.138 nan 8.300 nan 0.000 0.482 87 P HA -0.182 nan 4.420 nan 0.000 0.222 87 P C 1.003 178.324 177.300 0.035 0.000 1.142 87 P CA 1.373 64.518 63.100 0.075 0.000 0.788 87 P CB 0.205 31.937 31.700 0.053 0.000 0.767 88 N N -2.219 116.520 118.700 0.065 0.000 2.250 88 N HA 0.112 4.852 4.740 -0.001 0.000 0.190 88 N C 1.316 176.774 175.510 -0.086 0.000 1.116 88 N CA 0.934 53.980 53.050 -0.006 0.000 0.881 88 N CB 0.060 38.561 38.487 0.022 0.000 1.006 88 N HN 0.064 nan 8.380 nan 0.000 0.491 89 G N -0.339 108.442 108.800 -0.031 0.000 2.308 89 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.221 89 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.221 89 G C 0.745 175.650 174.900 0.009 0.000 1.032 89 G CA 0.424 45.413 45.100 -0.185 0.000 0.623 89 G HN 0.380 nan 8.290 nan 0.000 0.506 90 D N 0.416 120.812 120.400 -0.007 0.000 2.525 90 D HA 0.246 4.885 4.640 -0.001 0.000 0.248 90 D C 2.123 178.421 176.300 -0.003 0.000 1.000 90 D CA 1.332 55.296 54.000 -0.059 0.000 0.923 90 D CB -0.194 40.580 40.800 -0.042 0.000 1.101 90 D HN 0.481 nan 8.370 nan 0.000 0.493 91 G N 1.235 110.135 108.800 0.167 0.000 3.107 91 G HA2 0.035 3.995 3.960 -0.001 0.000 0.155 91 G HA3 0.035 3.995 3.960 -0.001 0.000 0.155 91 G C 0.310 175.423 174.900 0.357 0.000 1.875 91 G CA -0.108 45.110 45.100 0.197 0.000 1.004 91 G HN 0.101 nan 8.290 nan 0.000 0.480 92 E N 0.366 120.740 120.200 0.289 0.000 2.277 92 E HA 0.370 4.720 4.350 -0.001 0.000 0.274 92 E C -0.333 176.365 176.600 0.164 0.000 1.022 92 E CA -0.709 55.839 56.400 0.246 0.000 0.853 92 E CB 1.790 31.567 29.700 0.128 0.000 1.086 92 E HN 0.091 nan 8.360 nan 0.000 0.397 93 V N 2.361 122.293 119.914 0.029 0.000 2.843 93 V HA -0.007 4.113 4.120 -0.001 0.000 0.305 93 V C 0.731 176.737 176.094 -0.147 0.000 1.065 93 V CA -0.432 61.662 62.300 -0.343 0.000 1.116 93 V CB 0.316 32.002 31.823 -0.229 0.000 0.968 93 V HN 0.690 nan 8.190 nan 0.000 0.487 94 N N 2.671 121.273 118.700 -0.163 0.000 2.457 94 N HA 0.138 4.877 4.740 -0.001 0.000 0.250 94 N C 0.612 176.137 175.510 0.024 0.000 0.982 94 N CA -0.349 52.684 53.050 -0.027 0.000 0.941 94 N CB 1.701 40.192 38.487 0.007 0.000 1.120 94 N HN 0.713 nan 8.380 nan 0.000 0.505 95 Q N 3.588 123.415 119.800 0.046 0.000 2.291 95 Q HA 0.006 4.346 4.340 -0.001 0.000 0.205 95 Q C 0.950 177.024 176.000 0.123 0.000 0.970 95 Q CA 1.507 57.360 55.803 0.083 0.000 0.876 95 Q CB 0.270 29.045 28.738 0.061 0.000 0.935 95 Q HN 0.535 nan 8.270 nan 0.000 0.455 96 K N -1.413 119.054 120.400 0.111 0.000 2.167 96 K HA 0.056 4.375 4.320 -0.001 0.000 0.203 96 K C 1.972 178.690 176.600 0.197 0.000 1.052 96 K CA 1.052 57.423 56.287 0.140 0.000 0.956 96 K CB -0.429 32.142 32.500 0.118 0.000 0.735 96 K HN 0.293 nan 8.250 nan 0.000 0.451 97 G N 2.325 111.243 108.800 0.196 0.000 2.421 97 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 97 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 97 G C 1.660 176.784 174.900 0.374 0.000 1.171 97 G CA 0.420 45.686 45.100 0.277 0.000 0.775 97 G HN 0.094 nan 8.290 nan 0.000 0.543 98 L N 0.469 121.893 121.223 0.335 0.000 2.083 98 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 98 L C 2.506 179.632 176.870 0.427 0.000 1.083 98 L CA 1.147 56.239 54.840 0.420 0.000 0.752 98 L CB -0.338 41.930 42.059 0.348 0.000 0.899 98 L HN 0.111 nan 8.230 nan 0.000 0.433 99 D N -0.959 119.635 120.400 0.324 0.000 2.144 99 D HA -0.234 4.406 4.640 -0.001 0.000 0.199 99 D C 1.854 178.236 176.300 0.137 0.000 0.984 99 D CA 1.151 55.310 54.000 0.265 0.000 0.834 99 D CB -0.218 40.678 40.800 0.161 0.000 0.955 99 D HN 0.310 nan 8.370 nan 0.000 0.465 100 Y N 0.839 121.101 120.300 -0.064 0.000 2.097 100 Y HA -0.316 4.233 4.550 -0.001 0.000 0.282 100 Y C 1.973 177.610 175.900 -0.438 0.000 1.152 100 Y CA 1.553 59.435 58.100 -0.362 0.000 1.136 100 Y CB -0.776 37.404 38.460 -0.466 0.000 0.975 100 Y HN -0.052 nan 8.280 nan 0.000 0.498 101 Y N -0.493 119.628 120.300 -0.299 0.000 2.352 101 Y HA -0.164 4.385 4.550 -0.001 0.000 0.292 101 Y C 2.530 178.316 175.900 -0.190 0.000 1.136 101 Y CA 1.768 59.625 58.100 -0.405 0.000 1.227 101 Y CB -1.008 37.313 38.460 -0.232 0.000 0.991 101 Y HN 0.345 nan 8.280 nan 0.000 0.545 102 H N -0.902 118.326 119.070 0.263 0.000 2.389 102 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 102 H C 2.259 177.563 175.328 -0.040 0.000 1.081 102 H CA 1.386 57.546 56.048 0.185 0.000 1.345 102 H CB 0.080 29.887 29.762 0.075 0.000 1.393 102 H HN 0.157 nan 8.280 nan 0.000 0.520 103 R N -0.036 120.406 120.500 -0.097 0.000 2.073 103 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 103 R C 2.286 178.384 176.300 -0.338 0.000 1.134 103 R CA 1.366 57.342 56.100 -0.207 0.000 0.952 103 R CB -0.337 29.784 30.300 -0.299 0.000 0.850 103 R HN 0.154 nan 8.270 nan 0.000 0.433 104 V N 0.544 120.053 119.914 -0.675 0.000 2.261 104 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 104 V C 2.389 178.305 176.094 -0.296 0.000 1.047 104 V CA 1.721 63.666 62.300 -0.593 0.000 1.015 104 V CB -0.437 30.876 31.823 -0.850 0.000 0.642 104 V HN 0.118 nan 8.190 nan 0.000 0.446 105 V N 0.297 120.077 119.914 -0.224 0.000 2.343 105 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 105 V C 2.282 178.382 176.094 0.009 0.000 1.051 105 V CA 2.185 64.439 62.300 -0.077 0.000 1.036 105 V CB -0.725 31.151 31.823 0.089 0.000 0.654 105 V HN 0.571 nan 8.190 nan 0.000 0.451 106 D N -0.298 120.122 120.400 0.034 0.000 2.117 106 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 106 D C 2.034 178.349 176.300 0.026 0.000 0.982 106 D CA 0.843 54.872 54.000 0.048 0.000 0.828 106 D CB -0.277 40.556 40.800 0.056 0.000 0.967 106 D HN 0.208 nan 8.370 nan 0.000 0.464 107 L N 0.927 122.157 121.223 0.012 0.000 1.990 107 L HA -0.148 4.191 4.340 -0.001 0.000 0.213 107 L C 2.430 179.303 176.870 0.004 0.000 1.072 107 L CA 1.327 56.178 54.840 0.019 0.000 0.755 107 L CB -1.045 41.044 42.059 0.051 0.000 0.889 107 L HN 0.076 nan 8.230 nan 0.000 0.432 108 L N -0.828 120.386 121.223 -0.015 0.000 1.989 108 L HA -0.273 4.066 4.340 -0.001 0.000 0.211 108 L C 2.320 179.207 176.870 0.028 0.000 1.071 108 L CA 1.459 56.300 54.840 0.001 0.000 0.749 108 L CB -0.720 41.345 42.059 0.010 0.000 0.890 108 L HN 0.354 nan 8.230 nan 0.000 0.431 109 N N -0.134 118.586 118.700 0.033 0.000 2.166 109 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 109 N C 1.443 176.974 175.510 0.034 0.000 1.019 109 N CA 1.263 54.338 53.050 0.042 0.000 0.856 109 N CB -0.373 38.143 38.487 0.048 0.000 0.993 109 N HN 0.293 nan 8.380 nan 0.000 0.426 110 D N 0.526 120.942 120.400 0.028 0.000 2.182 110 D HA -0.066 4.574 4.640 -0.001 0.000 0.201 110 D C 0.934 177.246 176.300 0.020 0.000 0.986 110 D CA 0.854 54.867 54.000 0.023 0.000 0.847 110 D CB -0.237 40.574 40.800 0.019 0.000 0.942 110 D HN 0.282 nan 8.370 nan 0.000 0.467 111 N N -0.524 118.187 118.700 0.019 0.000 2.270 111 N HA 0.101 4.841 4.740 -0.001 0.000 0.198 111 N C 0.916 176.442 175.510 0.026 0.000 1.117 111 N CA 0.566 53.626 53.050 0.016 0.000 0.845 111 N CB 1.321 39.811 38.487 0.005 0.000 0.980 111 N HN 0.159 nan 8.380 nan 0.000 0.486 112 G N 1.444 110.265 108.800 0.035 0.000 2.143 112 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.248 112 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.248 112 G C -0.021 174.915 174.900 0.061 0.000 0.991 112 G CA -0.127 45.001 45.100 0.046 0.000 0.689 112 G HN 0.315 nan 8.290 nan 0.000 0.522 113 I N 1.195 121.805 120.570 0.066 0.000 2.312 113 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 113 I C 0.350 176.540 176.117 0.122 0.000 1.008 113 I CA -0.654 60.703 61.300 0.095 0.000 1.226 113 I CB 1.154 39.205 38.000 0.085 0.000 1.371 113 I HN 0.112 nan 8.210 nan 0.000 0.468 114 E N 8.178 128.464 120.200 0.145 0.000 2.265 114 E HA 0.151 4.500 4.350 -0.001 0.000 0.272 114 E C -2.302 174.425 176.600 0.213 0.000 1.067 114 E CA -1.739 54.761 56.400 0.167 0.000 0.900 114 E CB 0.054 29.875 29.700 0.200 0.000 1.017 114 E HN 0.276 nan 8.360 nan 0.000 0.431 115 P HA -0.068 nan 4.420 nan 0.000 0.264 115 P C -1.066 176.315 177.300 0.134 0.000 1.193 115 P CA 0.329 63.594 63.100 0.275 0.000 0.763 115 P CB 0.230 32.063 31.700 0.222 0.000 0.810 116 F N 4.107 124.046 119.950 -0.019 0.000 2.434 116 F HA 0.331 4.858 4.527 -0.000 0.000 0.367 116 F C -0.343 175.159 175.800 -0.495 0.000 1.093 116 F CA -0.785 57.087 58.000 -0.214 0.000 1.085 116 F CB 0.537 39.412 39.000 -0.207 0.000 1.322 116 F HN 0.262 nan 8.300 nan 0.000 0.452 117 C N 4.621 123.613 119.300 -0.512 0.000 2.307 117 C HA 0.667 5.126 4.460 -0.001 0.000 0.340 117 C C 0.088 174.852 174.990 -0.377 0.000 1.275 117 C CA -0.098 58.413 59.018 -0.846 0.000 1.811 117 C CB -0.487 26.696 27.740 -0.929 0.000 2.372 117 C HN 0.841 nan 8.230 nan 0.000 0.531 118 T N 8.175 122.503 114.554 -0.377 0.000 2.743 118 T HA 0.260 4.610 4.350 -0.001 0.000 0.292 118 T C 1.295 175.958 174.700 -0.060 0.000 0.972 118 T CA -0.358 61.684 62.100 -0.097 0.000 0.967 118 T CB 1.057 69.928 68.868 0.005 0.000 0.926 118 T HN 0.644 nan 8.240 nan 0.000 0.459 119 L N 1.734 122.976 121.223 0.032 0.000 2.005 119 L HA 0.068 4.408 4.340 -0.001 0.000 0.207 119 L C 0.561 177.667 176.870 0.392 0.000 1.072 119 L CA 1.164 56.052 54.840 0.080 0.000 0.744 119 L CB -0.113 41.930 42.059 -0.028 0.000 0.895 119 L HN 0.594 nan 8.230 nan 0.000 0.433 120 Y N -0.115 120.289 120.300 0.174 0.000 2.402 120 Y HA 0.263 4.813 4.550 -0.001 0.000 0.332 120 Y C -0.030 176.046 175.900 0.293 0.000 0.960 120 Y CA -0.714 57.557 58.100 0.284 0.000 1.228 120 Y CB 0.211 38.700 38.460 0.050 0.000 1.120 120 Y HN 0.026 nan 8.280 nan 0.000 0.491 121 H N 6.426 125.387 119.070 -0.182 0.000 2.500 121 H HA 0.137 4.692 4.556 -0.001 0.000 0.243 121 H C -0.794 174.318 175.328 -0.360 0.000 1.318 121 H CA -0.142 55.718 56.048 -0.314 0.000 1.077 121 H CB -0.154 29.468 29.762 -0.235 0.000 1.748 121 H HN 1.004 nan 8.280 nan 0.000 0.556 122 W N -0.249 120.665 121.300 -0.644 0.000 0.993 122 W HA -0.200 4.459 4.660 -0.001 0.000 0.236 122 W C -0.204 176.323 176.519 0.013 0.000 0.980 122 W CA 0.490 57.662 57.345 -0.288 0.000 0.372 122 W CB -2.009 27.348 29.460 -0.172 0.000 1.986 122 W HN 0.467 nan 8.180 nan 0.000 1.080 123 D N 1.401 121.889 120.400 0.146 0.000 2.631 123 D HA 0.427 5.067 4.640 -0.001 0.000 0.227 123 D C 0.168 176.633 176.300 0.275 0.000 1.146 123 D CA -0.282 53.868 54.000 0.251 0.000 1.009 123 D CB -0.253 40.688 40.800 0.235 0.000 1.057 123 D HN 0.053 nan 8.370 nan 0.000 0.509 124 L N 1.349 122.779 121.223 0.345 0.000 2.455 124 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 124 L C -2.359 174.405 176.870 -0.176 0.000 1.174 124 L CA -1.587 53.332 54.840 0.130 0.000 0.869 124 L CB 0.347 42.504 42.059 0.164 0.000 1.130 124 L HN 0.042 nan 8.230 nan 0.000 0.474 125 P HA -0.030 nan 4.420 nan 0.000 0.261 125 P C -0.151 176.982 177.300 -0.277 0.000 1.183 125 P CA 0.134 63.000 63.100 -0.390 0.000 0.761 125 P CB 0.613 31.961 31.700 -0.586 0.000 0.785 126 Q N 5.221 124.925 119.800 -0.160 0.000 2.152 126 Q HA -0.249 4.091 4.340 -0.001 0.000 0.206 126 Q C 1.953 177.872 176.000 -0.133 0.000 0.985 126 Q CA 2.481 58.212 55.803 -0.121 0.000 0.863 126 Q CB -1.118 27.581 28.738 -0.065 0.000 0.904 126 Q HN 0.519 nan 8.270 nan 0.000 0.422 127 A N 0.058 122.793 122.820 -0.142 0.000 1.917 127 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 127 A C 2.079 179.566 177.584 -0.160 0.000 1.182 127 A CA 1.714 53.674 52.037 -0.128 0.000 0.633 127 A CB -0.827 18.104 19.000 -0.115 0.000 0.819 127 A HN 0.470 nan 8.150 nan 0.000 0.448 128 L N -1.341 119.738 121.223 -0.240 0.000 2.156 128 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 128 L C 2.767 179.497 176.870 -0.234 0.000 1.095 128 L CA 1.424 56.100 54.840 -0.273 0.000 0.770 128 L CB -0.511 41.288 42.059 -0.434 0.000 0.914 128 L HN 0.431 nan 8.230 nan 0.000 0.439 129 Q N 0.672 120.346 119.800 -0.210 0.000 2.079 129 Q HA -0.195 4.145 4.340 -0.001 0.000 0.200 129 Q C 1.673 177.604 176.000 -0.115 0.000 0.974 129 Q CA 1.645 57.354 55.803 -0.156 0.000 0.840 129 Q CB -0.125 28.533 28.738 -0.134 0.000 0.898 129 Q HN 0.361 nan 8.270 nan 0.000 0.430 130 D N -0.210 120.127 120.400 -0.104 0.000 2.190 130 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 130 D C 0.993 177.247 176.300 -0.076 0.000 0.992 130 D CA 1.518 55.471 54.000 -0.078 0.000 0.854 130 D CB -0.259 40.500 40.800 -0.069 0.000 0.936 130 D HN 0.415 nan 8.370 nan 0.000 0.462 131 A N -0.867 121.897 122.820 -0.093 0.000 2.278 131 A HA 0.485 4.805 4.320 -0.001 0.000 0.212 131 A C 1.681 179.217 177.584 -0.080 0.000 1.213 131 A CA 0.926 52.913 52.037 -0.083 0.000 0.840 131 A CB 0.073 19.017 19.000 -0.093 0.000 0.866 131 A HN 0.259 nan 8.150 nan 0.000 0.489 132 G N -2.679 106.070 108.800 -0.085 0.000 2.192 132 G HA2 0.215 4.174 3.960 -0.001 0.000 0.193 132 G HA3 0.215 4.174 3.960 -0.001 0.000 0.193 132 G C 1.476 176.330 174.900 -0.076 0.000 0.999 132 G CA 0.486 45.546 45.100 -0.066 0.000 0.659 132 G HN 2.086 nan 8.290 nan 0.000 0.503 133 G N -0.341 108.375 108.800 -0.141 0.000 2.596 133 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.295 133 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.295 133 G C 0.877 175.674 174.900 -0.172 0.000 1.240 133 G CA 1.020 45.989 45.100 -0.220 0.000 0.985 133 G HN 1.035 nan 8.290 nan 0.000 0.555 134 W N 1.609 122.893 121.300 -0.027 0.000 2.825 134 W HA 0.284 4.944 4.660 -0.001 0.000 0.243 134 W C 2.601 179.187 176.519 0.111 0.000 1.293 134 W CA 0.563 57.915 57.345 0.010 0.000 1.403 134 W CB -0.194 29.217 29.460 -0.082 0.000 1.134 134 W HN 0.711 nan 8.180 nan 0.000 0.666 135 G N -0.089 108.843 108.800 0.220 0.000 2.484 135 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 135 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 135 G C 0.645 175.703 174.900 0.263 0.000 1.130 135 G CA 0.186 45.397 45.100 0.185 0.000 0.784 135 G HN -0.016 nan 8.290 nan 0.000 0.543 136 N N 0.165 118.944 118.700 0.132 0.000 2.434 136 N HA 0.208 4.947 4.740 -0.001 0.000 0.272 136 N C 1.249 176.715 175.510 -0.074 0.000 1.040 136 N CA -0.438 52.624 53.050 0.019 0.000 0.956 136 N CB 1.000 39.461 38.487 -0.045 0.000 1.108 136 N HN 0.046 nan 8.380 nan 0.000 0.481 137 R N 2.174 122.544 120.500 -0.216 0.000 2.193 137 R HA -0.022 4.317 4.340 -0.001 0.000 0.229 137 R C 1.606 177.829 176.300 -0.128 0.000 1.110 137 R CA 0.742 56.657 56.100 -0.307 0.000 0.988 137 R CB 0.143 30.263 30.300 -0.300 0.000 0.871 137 R HN 0.543 nan 8.270 nan 0.000 0.458 138 R N -0.003 120.440 120.500 -0.094 0.000 2.127 138 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 138 R C 1.594 177.855 176.300 -0.066 0.000 1.134 138 R CA 1.632 57.692 56.100 -0.067 0.000 0.975 138 R CB -0.064 30.195 30.300 -0.069 0.000 0.865 138 R HN 0.162 nan 8.270 nan 0.000 0.447 139 T N 0.935 115.420 114.554 -0.116 0.000 2.915 139 T HA -0.071 4.278 4.350 -0.001 0.000 0.269 139 T C 1.723 176.403 174.700 -0.033 0.000 1.071 139 T CA 0.972 62.952 62.100 -0.201 0.000 1.132 139 T CB -0.074 68.499 68.868 -0.491 0.000 0.878 139 T HN 0.215 nan 8.240 nan 0.000 0.479 140 I N 1.196 121.825 120.570 0.097 0.000 2.208 140 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 140 I C 2.758 179.014 176.117 0.233 0.000 1.097 140 I CA 1.483 62.946 61.300 0.273 0.000 1.363 140 I CB -0.458 37.636 38.000 0.157 0.000 1.051 140 I HN 0.326 nan 8.210 nan 0.000 0.413 141 Q N 0.654 120.518 119.800 0.106 0.000 2.083 141 Q HA -0.113 4.226 4.340 -0.001 0.000 0.198 141 Q C 2.546 178.576 176.000 0.049 0.000 0.969 141 Q CA 1.462 57.301 55.803 0.061 0.000 0.838 141 Q CB -0.297 28.448 28.738 0.012 0.000 0.900 141 Q HN 0.562 nan 8.270 nan 0.000 0.436 142 A N 0.850 123.714 122.820 0.073 0.000 1.917 142 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 142 A C 1.877 179.593 177.584 0.221 0.000 1.182 142 A CA 1.370 53.481 52.037 0.123 0.000 0.633 142 A CB -0.769 18.325 19.000 0.156 0.000 0.819 142 A HN 0.424 nan 8.150 nan 0.000 0.448 143 F N 0.556 120.616 119.950 0.183 0.000 2.113 143 F HA -0.114 4.413 4.527 -0.001 0.000 0.297 143 F C 2.300 178.067 175.800 -0.056 0.000 1.103 143 F CA 1.799 59.802 58.000 0.006 0.000 1.248 143 F CB -0.362 38.812 39.000 0.291 0.000 0.999 143 F HN 0.022 nan 8.300 nan 0.000 0.475 144 V N 0.825 120.703 119.914 -0.061 0.000 2.332 144 V HA -0.365 3.754 4.120 -0.001 0.000 0.248 144 V C 2.442 178.378 176.094 -0.263 0.000 1.055 144 V CA 2.288 64.501 62.300 -0.146 0.000 1.038 144 V CB -1.006 30.826 31.823 0.015 0.000 0.651 144 V HN 0.501 nan 8.190 nan 0.000 0.450 145 Q N -0.433 119.240 119.800 -0.211 0.000 2.002 145 Q HA -0.278 4.061 4.340 -0.001 0.000 0.204 145 Q C 2.261 178.112 176.000 -0.248 0.000 0.988 145 Q CA 2.426 58.095 55.803 -0.224 0.000 0.843 145 Q CB -0.351 28.220 28.738 -0.278 0.000 0.908 145 Q HN 0.553 nan 8.270 nan 0.000 0.420 146 F N 1.150 120.783 119.950 -0.528 0.000 2.063 146 F HA -0.307 4.220 4.527 -0.001 0.000 0.298 146 F C 2.095 177.530 175.800 -0.608 0.000 1.105 146 F CA 1.953 59.656 58.000 -0.495 0.000 1.215 146 F CB -1.056 37.294 39.000 -1.083 0.000 0.972 146 F HN 0.210 nan 8.300 nan 0.000 0.483 147 A N 0.008 122.141 122.820 -1.145 0.000 1.865 147 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 147 A C 2.148 178.949 177.584 -1.305 0.000 1.191 147 A CA 2.021 53.220 52.037 -1.397 0.000 0.623 147 A CB -1.179 17.138 19.000 -1.139 0.000 0.826 147 A HN 0.593 nan 8.150 nan 0.000 0.444 148 E N -0.964 118.844 120.200 -0.653 0.000 2.065 148 E HA -0.196 4.153 4.350 -0.001 0.000 0.201 148 E C 2.151 178.635 176.600 -0.194 0.000 1.016 148 E CA 1.946 58.182 56.400 -0.274 0.000 0.818 148 E CB -0.484 29.149 29.700 -0.112 0.000 0.749 148 E HN 0.635 nan 8.360 nan 0.000 0.453 149 T N 0.963 115.437 114.554 -0.133 0.000 2.699 149 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 149 T C 1.754 176.464 174.700 0.018 0.000 1.036 149 T CA 1.402 63.520 62.100 0.031 0.000 1.147 149 T CB -0.072 68.939 68.868 0.237 0.000 0.862 149 T HN 0.102 nan 8.240 nan 0.000 0.446 150 M N 0.035 119.528 119.600 -0.179 0.000 2.236 150 M HA 0.120 4.599 4.480 -0.001 0.000 0.266 150 M C 1.976 178.420 176.300 0.240 0.000 1.070 150 M CA 1.084 56.399 55.300 0.025 0.000 1.137 150 M CB -1.256 31.153 32.600 -0.317 0.000 1.378 150 M HN 0.197 nan 8.290 nan 0.000 0.426 151 F N 1.018 120.893 119.950 -0.126 0.000 2.134 151 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 151 F C 2.569 178.381 175.800 0.020 0.000 1.097 151 F CA 1.241 59.096 58.000 -0.242 0.000 1.264 151 F CB -1.136 37.652 39.000 -0.353 0.000 1.001 151 F HN 0.188 nan 8.300 nan 0.000 0.479 152 R N -0.172 120.448 120.500 0.200 0.000 2.062 152 R HA -0.067 4.272 4.340 -0.001 0.000 0.226 152 R C 2.095 178.481 176.300 0.143 0.000 1.125 152 R CA 0.939 57.117 56.100 0.129 0.000 0.966 152 R CB -0.350 29.984 30.300 0.058 0.000 0.861 152 R HN 0.111 nan 8.270 nan 0.000 0.433 153 E N 0.071 120.357 120.200 0.143 0.000 2.118 153 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 153 E C 0.843 177.336 176.600 -0.178 0.000 0.992 153 E CA 1.293 57.694 56.400 0.002 0.000 0.804 153 E CB 0.063 29.760 29.700 -0.004 0.000 0.741 153 E HN 0.287 nan 8.360 nan 0.000 0.458 154 F N -0.520 119.630 119.950 0.333 0.000 2.708 154 F HA 0.131 4.658 4.527 -0.001 0.000 0.300 154 F C 1.649 177.677 175.800 0.379 0.000 1.118 154 F CA -0.400 57.806 58.000 0.343 0.000 1.307 154 F CB -0.080 39.116 39.000 0.328 0.000 0.986 154 F HN 0.096 nan 8.300 nan 0.000 0.522 155 H N 0.587 119.844 119.070 0.311 0.000 2.306 155 H HA -0.224 4.331 4.556 -0.001 0.000 0.289 155 H C 2.133 177.591 175.328 0.217 0.000 1.081 155 H CA 2.133 58.320 56.048 0.231 0.000 1.163 155 H CB -0.337 29.473 29.762 0.081 0.000 1.357 155 H HN 0.371 nan 8.280 nan 0.000 0.524 156 G N -0.664 108.064 108.800 -0.120 0.000 2.920 156 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.208 156 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.208 156 G C 1.463 176.349 174.900 -0.024 0.000 1.159 156 G CA 0.001 44.995 45.100 -0.177 0.000 0.784 156 G HN 0.427 nan 8.290 nan 0.000 0.535 157 K N -0.574 119.876 120.400 0.082 0.000 2.308 157 K HA 0.302 4.621 4.320 -0.001 0.000 0.197 157 K C 0.285 176.916 176.600 0.052 0.000 1.049 157 K CA 0.314 56.667 56.287 0.111 0.000 0.991 157 K CB 0.703 33.341 32.500 0.230 0.000 0.836 157 K HN 0.234 nan 8.250 nan 0.000 0.500 158 I N 1.719 122.294 120.570 0.007 0.000 2.406 158 I HA 0.131 4.300 4.170 -0.001 0.000 0.290 158 I C 0.326 176.278 176.117 -0.275 0.000 0.999 158 I CA -0.507 60.619 61.300 -0.291 0.000 1.124 158 I CB 1.940 39.437 38.000 -0.838 0.000 1.289 158 I HN -0.018 nan 8.210 nan 0.000 0.441 159 Q N 4.174 123.735 119.800 -0.399 0.000 2.217 159 Q HA 0.267 4.606 4.340 -0.001 0.000 0.217 159 Q C -0.436 175.040 176.000 -0.874 0.000 0.844 159 Q CA 0.338 55.863 55.803 -0.463 0.000 0.957 159 Q CB 0.842 29.287 28.738 -0.489 0.000 1.127 159 Q HN 0.555 nan 8.270 nan 0.000 0.503 160 H N -1.096 117.595 119.070 -0.632 0.000 2.934 160 H HA 0.289 4.845 4.556 -0.000 0.000 0.340 160 H C -1.269 173.515 175.328 -0.907 0.000 1.008 160 H CA -0.469 55.029 56.048 -0.917 0.000 1.317 160 H CB 0.610 29.292 29.762 -1.800 0.000 1.670 160 H HN -0.022 nan 8.280 nan 0.000 0.516 161 W N 3.264 124.314 121.300 -0.416 0.000 2.883 161 W HA 0.583 5.243 4.660 -0.001 0.000 0.335 161 W C -0.879 175.559 176.519 -0.134 0.000 1.083 161 W CA -0.608 56.603 57.345 -0.225 0.000 1.233 161 W CB 1.646 31.003 29.460 -0.172 0.000 1.412 161 W HN 0.262 nan 8.180 nan 0.000 0.490 162 L N 2.376 123.716 121.223 0.195 0.000 2.362 162 L HA 0.439 4.779 4.340 -0.001 0.000 0.275 162 L C 1.356 178.321 176.870 0.160 0.000 0.998 162 L CA -0.653 54.294 54.840 0.179 0.000 0.820 162 L CB 2.142 44.308 42.059 0.178 0.000 1.270 162 L HN 0.699 nan 8.230 nan 0.000 0.415 163 T N -0.417 114.243 114.554 0.177 0.000 2.614 163 T HA 0.007 4.357 4.350 -0.001 0.000 0.263 163 T C 0.361 174.929 174.700 -0.220 0.000 1.055 163 T CA 1.157 63.302 62.100 0.076 0.000 1.162 163 T CB -0.145 68.916 68.868 0.322 0.000 0.863 163 T HN 0.145 nan 8.240 nan 0.000 0.414 164 F N 1.630 121.663 119.950 0.139 0.000 2.540 164 F HA 0.451 4.978 4.527 -0.001 0.000 0.317 164 F C 0.085 175.916 175.800 0.052 0.000 1.104 164 F CA -1.496 56.556 58.000 0.088 0.000 0.913 164 F CB 1.612 40.543 39.000 -0.114 0.000 1.170 164 F HN 0.154 nan 8.300 nan 0.000 0.450 165 N N 3.442 122.266 118.700 0.207 0.000 2.414 165 N HA 0.108 4.848 4.740 -0.001 0.000 0.256 165 N C -0.842 174.793 175.510 0.208 0.000 1.029 165 N CA 0.160 53.224 53.050 0.023 0.000 0.948 165 N CB 0.534 38.708 38.487 -0.522 0.000 1.102 165 N HN 0.807 nan 8.380 nan 0.000 0.496 166 E N 1.654 121.936 120.200 0.137 0.000 2.260 166 E HA -0.136 4.214 4.350 -0.001 0.000 0.204 166 E C -1.996 174.585 176.600 -0.032 0.000 1.319 166 E CA -0.276 56.215 56.400 0.152 0.000 0.679 166 E CB -0.644 29.263 29.700 0.345 0.000 1.158 166 E HN 0.610 nan 8.360 nan 0.000 0.376 167 P HA -0.205 nan 4.420 nan 0.000 0.217 167 P C 1.162 178.068 177.300 -0.657 0.000 1.148 167 P CA 1.300 63.925 63.100 -0.793 0.000 0.828 167 P CB -0.029 30.701 31.700 -1.616 0.000 0.783 168 W N -0.154 120.915 121.300 -0.385 0.000 2.358 168 W HA -0.227 4.432 4.660 -0.001 0.000 0.303 168 W C 2.067 178.515 176.519 -0.119 0.000 1.208 168 W CA 1.424 58.787 57.345 0.029 0.000 1.274 168 W CB -0.989 28.348 29.460 -0.206 0.000 1.138 168 W HN -0.062 nan 8.180 nan 0.000 0.515 169 C N 0.097 119.253 119.300 -0.242 0.000 2.453 169 C HA -0.157 4.303 4.460 -0.001 0.000 0.277 169 C C 2.682 177.233 174.990 -0.732 0.000 1.262 169 C CA 1.176 59.878 59.018 -0.528 0.000 1.718 169 C CB -1.477 25.963 27.740 -0.500 0.000 2.031 169 C HN 0.340 nan 8.230 nan 0.000 0.480 170 I N 1.502 121.647 120.570 -0.709 0.000 2.194 170 I HA -0.276 3.893 4.170 -0.001 0.000 0.246 170 I C 2.618 178.395 176.117 -0.567 0.000 1.093 170 I CA 1.962 62.892 61.300 -0.618 0.000 1.355 170 I CB -0.468 37.262 38.000 -0.450 0.000 1.046 170 I HN 0.360 nan 8.210 nan 0.000 0.413 171 A N 0.199 122.639 122.820 -0.633 0.000 1.864 171 A HA 0.012 4.331 4.320 -0.001 0.000 0.213 171 A C 1.945 178.985 177.584 -0.907 0.000 1.266 171 A CA 0.908 52.495 52.037 -0.751 0.000 0.612 171 A CB -0.859 17.655 19.000 -0.809 0.000 0.940 171 A HN 0.237 nan 8.150 nan 0.000 0.463 172 F N -0.762 118.742 119.950 -0.743 0.000 2.179 172 F HA 0.078 4.604 4.527 -0.001 0.000 0.292 172 F C 2.013 177.309 175.800 -0.840 0.000 1.089 172 F CA 0.899 58.397 58.000 -0.838 0.000 1.295 172 F CB -0.644 37.767 39.000 -0.981 0.000 1.041 172 F HN 0.194 nan 8.300 nan 0.000 0.487 173 L N -0.464 120.186 121.223 -0.954 0.000 2.083 173 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 173 L C 2.192 178.785 176.870 -0.461 0.000 1.083 173 L CA 1.751 56.205 54.840 -0.644 0.000 0.752 173 L CB -0.857 40.815 42.059 -0.646 0.000 0.899 173 L HN -0.001 nan 8.230 nan 0.000 0.433 174 S N -0.787 114.613 115.700 -0.500 0.000 2.439 174 S HA 0.066 4.536 4.470 -0.001 0.000 0.224 174 S C 1.488 175.864 174.600 -0.374 0.000 1.029 174 S CA 0.785 58.730 58.200 -0.424 0.000 0.946 174 S CB -0.098 62.833 63.200 -0.449 0.000 0.797 174 S HN 0.544 nan 8.310 nan 0.000 0.504 175 N N -0.326 118.135 118.700 -0.399 0.000 2.257 175 N HA 0.239 4.978 4.740 -0.001 0.000 0.200 175 N C 1.165 176.473 175.510 -0.337 0.000 1.163 175 N CA 0.219 53.062 53.050 -0.345 0.000 0.891 175 N CB 0.431 38.699 38.487 -0.365 0.000 1.067 175 N HN 0.258 nan 8.380 nan 0.000 0.497 176 M N 0.194 119.566 119.600 -0.379 0.000 2.800 176 M HA 0.297 4.777 4.480 -0.001 0.000 0.257 176 M C 1.091 177.210 176.300 -0.302 0.000 1.309 176 M CA 1.195 56.257 55.300 -0.397 0.000 1.202 176 M CB 0.130 32.395 32.600 -0.557 0.000 1.273 176 M HN -0.099 nan 8.290 nan 0.000 0.528 177 L N -0.773 120.301 121.223 -0.247 0.000 2.616 177 L HA 0.399 4.739 4.340 -0.001 0.000 0.229 177 L C 1.274 178.089 176.870 -0.091 0.000 1.110 177 L CA 0.423 55.186 54.840 -0.130 0.000 0.884 177 L CB -0.322 41.697 42.059 -0.065 0.000 1.115 177 L HN 0.562 nan 8.230 nan 0.000 0.481 178 G N 0.359 109.080 108.800 -0.132 0.000 2.180 178 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.263 178 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.263 178 G C 0.806 175.727 174.900 0.035 0.000 0.989 178 G CA 0.657 45.719 45.100 -0.064 0.000 0.692 178 G HN 0.201 nan 8.290 nan 0.000 0.526 179 V N -0.729 119.180 119.914 -0.008 0.000 2.649 179 V HA 0.130 4.250 4.120 -0.001 0.000 0.248 179 V C 1.316 177.570 176.094 0.266 0.000 1.054 179 V CA 1.646 64.019 62.300 0.122 0.000 1.073 179 V CB -0.215 31.604 31.823 -0.008 0.000 0.699 179 V HN 0.647 nan 8.190 nan 0.000 0.463 180 H N -1.225 117.698 119.070 -0.246 0.000 2.616 180 H HA 0.650 5.206 4.556 -0.001 0.000 0.353 180 H C 0.209 174.691 175.328 -1.411 0.000 1.170 180 H CA -0.654 55.035 56.048 -0.600 0.000 1.212 180 H CB 1.568 31.148 29.762 -0.303 0.000 1.653 180 H HN 0.345 nan 8.280 nan 0.000 0.537 181 A N 2.650 124.128 122.820 -2.237 0.000 2.567 181 A HA 0.017 4.337 4.320 -0.001 0.000 0.240 181 A C -1.667 175.414 177.584 -0.839 0.000 1.053 181 A CA -0.777 50.167 52.037 -1.822 0.000 0.755 181 A CB -0.100 17.749 19.000 -1.919 0.000 0.978 181 A HN 0.594 nan 8.150 nan 0.000 0.507 182 P HA 0.145 nan 4.420 nan 0.000 0.255 182 P C 0.714 177.804 177.300 -0.349 0.000 1.248 182 P CA 0.931 63.764 63.100 -0.445 0.000 0.807 182 P CB 0.258 31.818 31.700 -0.233 0.000 1.150 183 G N 0.178 108.727 108.800 -0.418 0.000 2.204 183 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 183 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 183 G C -0.250 174.603 174.900 -0.080 0.000 1.062 183 G CA -0.365 44.650 45.100 -0.141 0.000 0.798 183 G HN 0.257 nan 8.290 nan 0.000 0.496 184 L N -0.044 121.085 121.223 -0.157 0.000 2.387 184 L HA 0.814 5.153 4.340 -0.001 0.000 0.266 184 L C 0.944 177.719 176.870 -0.158 0.000 1.059 184 L CA -0.192 54.565 54.840 -0.138 0.000 0.801 184 L CB 1.852 43.818 42.059 -0.155 0.000 1.223 184 L HN 0.383 nan 8.230 nan 0.000 0.456 185 T N -1.484 112.985 114.554 -0.142 0.000 3.418 185 T HA 0.322 4.672 4.350 -0.001 0.000 0.315 185 T C -0.611 173.989 174.700 -0.167 0.000 1.447 185 T CA -0.693 61.312 62.100 -0.158 0.000 1.641 185 T CB -0.163 68.641 68.868 -0.106 0.000 0.904 185 T HN 0.560 nan 8.240 nan 0.000 0.640 186 N N 2.643 121.215 118.700 -0.213 0.000 2.616 186 N HA 0.184 4.924 4.740 -0.001 0.000 0.281 186 N C 0.345 175.699 175.510 -0.261 0.000 1.145 186 N CA -0.564 52.367 53.050 -0.198 0.000 0.919 186 N CB 2.063 40.455 38.487 -0.158 0.000 1.509 186 N HN 0.394 nan 8.380 nan 0.000 0.537 187 L N 2.205 123.264 121.223 -0.273 0.000 2.012 187 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 187 L C 2.111 178.789 176.870 -0.320 0.000 1.073 187 L CA 1.879 56.516 54.840 -0.339 0.000 0.748 187 L CB -0.025 41.865 42.059 -0.282 0.000 0.891 187 L HN 0.653 nan 8.230 nan 0.000 0.431 188 Q N -0.389 119.271 119.800 -0.234 0.000 2.096 188 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 188 Q C 1.933 177.805 176.000 -0.213 0.000 0.982 188 Q CA 2.723 58.407 55.803 -0.198 0.000 0.850 188 Q CB -0.462 28.195 28.738 -0.135 0.000 0.901 188 Q HN 0.434 nan 8.270 nan 0.000 0.422 189 T N 0.313 114.741 114.554 -0.210 0.000 2.684 189 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 189 T C 1.727 176.249 174.700 -0.296 0.000 1.036 189 T CA 1.568 63.541 62.100 -0.210 0.000 1.148 189 T CB -0.695 68.062 68.868 -0.185 0.000 0.863 189 T HN 0.476 nan 8.240 nan 0.000 0.436 190 A N 0.995 123.577 122.820 -0.396 0.000 1.908 190 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 190 A C 2.296 179.477 177.584 -0.672 0.000 1.181 190 A CA 1.346 53.013 52.037 -0.617 0.000 0.627 190 A CB -0.808 17.748 19.000 -0.740 0.000 0.818 190 A HN 0.536 nan 8.150 nan 0.000 0.445 191 I N -0.278 120.008 120.570 -0.473 0.000 2.315 191 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 191 I C 1.822 177.833 176.117 -0.177 0.000 1.117 191 I CA 1.254 62.403 61.300 -0.252 0.000 1.404 191 I CB -0.386 37.502 38.000 -0.187 0.000 1.071 191 I HN 0.233 nan 8.210 nan 0.000 0.419 192 D N 0.547 120.795 120.400 -0.255 0.000 2.104 192 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 192 D C 2.375 178.401 176.300 -0.457 0.000 0.994 192 D CA 1.215 54.992 54.000 -0.372 0.000 0.830 192 D CB -0.477 40.158 40.800 -0.275 0.000 0.959 192 D HN 0.103 nan 8.370 nan 0.000 0.452 193 V N 0.936 120.673 119.914 -0.295 0.000 2.287 193 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 193 V C 2.519 178.437 176.094 -0.294 0.000 1.053 193 V CA 2.141 64.304 62.300 -0.229 0.000 1.027 193 V CB -1.063 30.604 31.823 -0.260 0.000 0.646 193 V HN 0.280 nan 8.190 nan 0.000 0.447 194 G N -1.339 107.326 108.800 -0.225 0.000 2.422 194 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 194 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 194 G C 1.474 176.433 174.900 0.098 0.000 1.146 194 G CA 1.214 46.346 45.100 0.053 0.000 0.769 194 G HN 0.632 nan 8.290 nan 0.000 0.547 195 H N -0.022 119.031 119.070 -0.029 0.000 2.357 195 H HA 0.019 4.575 4.556 -0.001 0.000 0.301 195 H C 2.297 177.662 175.328 0.062 0.000 1.082 195 H CA 1.803 57.873 56.048 0.036 0.000 1.342 195 H CB -0.381 29.362 29.762 -0.033 0.000 1.389 195 H HN 0.590 nan 8.280 nan 0.000 0.511 196 H N -0.887 118.108 119.070 -0.126 0.000 2.389 196 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 196 H C 2.153 177.361 175.328 -0.200 0.000 1.081 196 H CA 0.883 56.876 56.048 -0.093 0.000 1.345 196 H CB 0.139 29.979 29.762 0.131 0.000 1.393 196 H HN 0.374 nan 8.280 nan 0.000 0.520 197 L N -0.058 120.894 121.223 -0.452 0.000 2.201 197 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 197 L C 1.744 178.134 176.870 -0.800 0.000 1.105 197 L CA 1.405 55.551 54.840 -1.157 0.000 0.775 197 L CB -0.599 40.337 42.059 -1.872 0.000 0.913 197 L HN 0.200 nan 8.230 nan 0.000 0.440 198 L N -1.017 119.960 121.223 -0.409 0.000 2.131 198 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 198 L C 2.517 179.336 176.870 -0.085 0.000 1.087 198 L CA 0.659 55.378 54.840 -0.202 0.000 0.767 198 L CB -0.322 41.658 42.059 -0.131 0.000 0.917 198 L HN 0.180 nan 8.230 nan 0.000 0.441 199 V N 0.141 119.968 119.914 -0.146 0.000 2.295 199 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 199 V C 2.778 178.907 176.094 0.058 0.000 1.049 199 V CA 1.748 64.014 62.300 -0.056 0.000 1.024 199 V CB -0.974 30.798 31.823 -0.084 0.000 0.648 199 V HN 0.468 nan 8.190 nan 0.000 0.447 200 A N -0.329 122.558 122.820 0.111 0.000 1.917 200 A HA -0.326 3.994 4.320 -0.001 0.000 0.219 200 A C 2.272 180.064 177.584 0.347 0.000 1.182 200 A CA 2.242 54.459 52.037 0.300 0.000 0.633 200 A CB -0.944 18.306 19.000 0.417 0.000 0.819 200 A HN 0.755 nan 8.150 nan 0.000 0.448 201 H N -0.341 118.856 119.070 0.212 0.000 2.293 201 H HA -0.109 4.447 4.556 -0.001 0.000 0.300 201 H C 2.270 177.685 175.328 0.145 0.000 1.082 201 H CA 2.060 58.266 56.048 0.263 0.000 1.308 201 H CB -0.619 29.226 29.762 0.139 0.000 1.375 201 H HN 0.371 nan 8.280 nan 0.000 0.495 202 G N 1.142 109.876 108.800 -0.111 0.000 2.408 202 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 202 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 202 G C 2.138 176.985 174.900 -0.088 0.000 1.150 202 G CA 0.597 45.603 45.100 -0.156 0.000 0.776 202 G HN 0.375 nan 8.290 nan 0.000 0.542 203 L N 0.826 122.051 121.223 0.003 0.000 2.083 203 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 203 L C 3.126 180.031 176.870 0.057 0.000 1.083 203 L CA 1.192 56.056 54.840 0.040 0.000 0.752 203 L CB -0.280 41.828 42.059 0.082 0.000 0.899 203 L HN 0.182 nan 8.230 nan 0.000 0.433 204 S N -0.729 115.028 115.700 0.095 0.000 2.402 204 S HA -0.108 4.361 4.470 -0.001 0.000 0.229 204 S C 1.996 176.669 174.600 0.123 0.000 1.021 204 S CA 0.875 59.166 58.200 0.152 0.000 0.974 204 S CB -0.063 63.279 63.200 0.238 0.000 0.800 204 S HN 0.165 nan 8.310 nan 0.000 0.484 205 V N 2.155 122.025 119.914 -0.074 0.000 2.358 205 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 205 V C 2.540 178.616 176.094 -0.029 0.000 1.047 205 V CA 1.365 63.585 62.300 -0.134 0.000 1.035 205 V CB -0.573 31.098 31.823 -0.254 0.000 0.658 205 V HN 0.370 nan 8.190 nan 0.000 0.452 206 R N 0.004 120.489 120.500 -0.025 0.000 2.115 206 R HA -0.189 4.151 4.340 -0.001 0.000 0.239 206 R C 2.539 178.844 176.300 0.009 0.000 1.133 206 R CA 1.619 57.715 56.100 -0.006 0.000 0.935 206 R CB -0.577 29.720 30.300 -0.004 0.000 0.853 206 R HN 0.355 nan 8.270 nan 0.000 0.433 207 R N 0.282 120.809 120.500 0.045 0.000 2.096 207 R HA -0.163 4.176 4.340 -0.001 0.000 0.240 207 R C 2.102 178.401 176.300 -0.002 0.000 1.139 207 R CA 1.330 57.466 56.100 0.061 0.000 0.952 207 R CB -1.191 29.196 30.300 0.146 0.000 0.854 207 R HN 0.286 nan 8.270 nan 0.000 0.436 208 F N 2.186 121.970 119.950 -0.276 0.000 2.091 208 F HA -0.250 4.276 4.527 -0.000 0.000 0.299 208 F C 2.295 177.846 175.800 -0.415 0.000 1.103 208 F CA 1.725 59.292 58.000 -0.721 0.000 1.228 208 F CB 0.022 38.435 39.000 -0.979 0.000 0.984 208 F HN -0.071 nan 8.300 nan 0.000 0.477 209 R N 0.242 120.685 120.500 -0.095 0.000 2.090 209 R HA -0.080 4.259 4.340 -0.001 0.000 0.228 209 R C 1.994 178.201 176.300 -0.155 0.000 1.110 209 R CA 1.538 57.567 56.100 -0.119 0.000 0.973 209 R CB -0.803 29.487 30.300 -0.016 0.000 0.869 209 R HN 0.431 nan 8.270 nan 0.000 0.440 210 E N 1.100 121.230 120.200 -0.116 0.000 2.106 210 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 210 E C 1.892 178.414 176.600 -0.130 0.000 0.984 210 E CA 0.729 57.071 56.400 -0.096 0.000 0.806 210 E CB -0.018 29.647 29.700 -0.058 0.000 0.750 210 E HN 0.233 nan 8.360 nan 0.000 0.458 211 L N -0.134 120.984 121.223 -0.176 0.000 2.552 211 L HA 0.098 4.437 4.340 -0.001 0.000 0.227 211 L C 1.262 177.970 176.870 -0.269 0.000 1.146 211 L CA 0.280 55.000 54.840 -0.200 0.000 0.858 211 L CB -0.290 41.662 42.059 -0.178 0.000 0.969 211 L HN 0.260 nan 8.230 nan 0.000 0.451 212 G N 1.007 109.627 108.800 -0.300 0.000 2.305 212 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.287 212 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.287 212 G C 0.329 175.048 174.900 -0.301 0.000 1.036 212 G CA 0.461 45.391 45.100 -0.284 0.000 0.887 212 G HN 0.315 nan 8.290 nan 0.000 0.505 213 T N 0.911 115.111 114.554 -0.591 0.000 2.932 213 T HA 0.439 4.788 4.350 -0.001 0.000 0.312 213 T C 1.210 175.572 174.700 -0.564 0.000 1.071 213 T CA 0.455 62.237 62.100 -0.530 0.000 1.128 213 T CB 1.116 69.285 68.868 -1.165 0.000 0.984 213 T HN 1.225 nan 8.240 nan 0.000 0.549 214 S N 1.271 116.799 115.700 -0.286 0.000 2.601 214 S HA 0.676 5.145 4.470 -0.001 0.000 0.271 214 S C 0.834 175.481 174.600 0.079 0.000 1.305 214 S CA -0.146 57.945 58.200 -0.182 0.000 1.022 214 S CB 0.751 63.754 63.200 -0.327 0.000 0.940 214 S HN 1.526 nan 8.310 nan 0.000 0.525 215 G N 1.508 110.346 108.800 0.064 0.000 2.508 215 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.220 215 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.220 215 G C -0.822 174.224 174.900 0.243 0.000 1.287 215 G CA -0.063 45.091 45.100 0.090 0.000 0.916 215 G HN 1.462 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 0.843 5.182 4.340 -0.001 0.000 0.283 216 Q C -0.891 175.026 176.000 -0.138 0.000 1.084 216 Q CA -1.157 54.671 55.803 0.041 0.000 0.801 216 Q CB 2.903 31.658 28.738 0.030 0.000 1.434 216 Q HN 1.292 nan 8.270 nan 0.000 0.419 217 I N 0.302 120.683 120.570 -0.314 0.000 2.656 217 I HA 0.769 4.939 4.170 -0.001 0.000 0.292 217 I C -1.122 174.915 176.117 -0.133 0.000 1.144 217 I CA -0.444 60.614 61.300 -0.403 0.000 1.038 217 I CB 2.092 39.407 38.000 -1.141 0.000 1.244 217 I HN 0.947 nan 8.210 nan 0.000 0.420 218 G N 6.405 115.216 108.800 0.019 0.000 2.846 218 G HA2 0.583 4.543 3.960 -0.001 0.000 0.299 218 G HA3 0.583 4.543 3.960 -0.001 0.000 0.299 218 G C -2.047 172.975 174.900 0.203 0.000 1.242 218 G CA -0.569 44.613 45.100 0.136 0.000 0.800 218 G HN 0.636 nan 8.290 nan 0.000 0.538 219 I N -0.678 119.998 120.570 0.176 0.000 2.828 219 I HA 0.718 4.887 4.170 -0.001 0.000 0.302 219 I C -0.661 175.534 176.117 0.130 0.000 1.101 219 I CA -1.399 59.981 61.300 0.133 0.000 1.031 219 I CB 2.324 40.281 38.000 -0.073 0.000 1.231 219 I HN 0.702 nan 8.210 nan 0.000 0.427 220 A N 7.675 130.568 122.820 0.121 0.000 2.938 220 A HA 0.571 4.890 4.320 -0.001 0.000 0.344 220 A C -2.696 174.954 177.584 0.109 0.000 1.142 220 A CA -1.496 50.611 52.037 0.118 0.000 0.841 220 A CB -0.268 18.789 19.000 0.095 0.000 1.083 220 A HN 0.405 nan 8.150 nan 0.000 0.479 221 P HA 0.045 nan 4.420 nan 0.000 0.268 221 P C -0.527 176.899 177.300 0.210 0.000 1.205 221 P CA -0.059 63.136 63.100 0.158 0.000 0.771 221 P CB 0.706 32.538 31.700 0.222 0.000 0.858 222 N N 2.157 121.006 118.700 0.248 0.000 2.518 222 N HA 0.121 4.860 4.740 -0.001 0.000 0.266 222 N C -0.779 174.946 175.510 0.359 0.000 1.196 222 N CA -0.309 52.921 53.050 0.300 0.000 0.947 222 N CB 0.489 39.173 38.487 0.327 0.000 1.098 222 N HN 0.145 nan 8.380 nan 0.000 0.450 223 V N 1.363 121.443 119.914 0.276 0.000 2.409 223 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 223 V C -0.172 175.968 176.094 0.077 0.000 1.020 223 V CA -0.593 61.856 62.300 0.248 0.000 0.848 223 V CB 1.228 33.229 31.823 0.296 0.000 0.990 223 V HN 0.978 nan 8.190 nan 0.000 0.430 224 S N 6.001 121.615 115.700 -0.144 0.000 2.565 224 S HA 0.647 5.117 4.470 -0.001 0.000 0.290 224 S C -0.893 173.740 174.600 0.056 0.000 1.150 224 S CA -0.654 57.354 58.200 -0.320 0.000 1.058 224 S CB 1.638 64.279 63.200 -0.931 0.000 1.032 224 S HN 0.822 nan 8.310 nan 0.000 0.510 225 W N 1.704 122.912 121.300 -0.153 0.000 2.756 225 W HA 0.582 5.241 4.660 -0.001 0.000 0.333 225 W C -1.319 175.137 176.519 -0.106 0.000 1.025 225 W CA -0.786 56.499 57.345 -0.099 0.000 1.246 225 W CB 1.989 31.475 29.460 0.044 0.000 1.358 225 W HN 1.047 nan 8.180 nan 0.000 0.444 226 A N 4.338 126.703 122.820 -0.759 0.000 2.386 226 A HA 0.792 5.111 4.320 -0.001 0.000 0.311 226 A C -2.003 175.175 177.584 -0.676 0.000 1.068 226 A CA -0.546 51.171 52.037 -0.534 0.000 0.743 226 A CB 2.195 20.957 19.000 -0.397 0.000 1.258 226 A HN 0.323 nan 8.150 nan 0.000 0.429 227 V N 3.899 123.597 119.914 -0.360 0.000 2.588 227 V HA 0.573 4.692 4.120 -0.001 0.000 0.304 227 V C -2.355 173.665 176.094 -0.124 0.000 1.042 227 V CA -1.860 60.294 62.300 -0.243 0.000 0.877 227 V CB 2.621 34.391 31.823 -0.089 0.000 0.996 227 V HN 0.857 nan 8.190 nan 0.000 0.425 228 P HA 0.108 nan 4.420 nan 0.000 0.275 228 P C -0.135 177.185 177.300 0.032 0.000 1.227 228 P CA 0.034 63.112 63.100 -0.037 0.000 0.781 228 P CB 0.941 32.608 31.700 -0.055 0.000 0.906 229 Y N 3.030 123.300 120.300 -0.050 0.000 2.163 229 Y HA -0.140 4.410 4.550 -0.001 0.000 0.288 229 Y C 1.470 177.358 175.900 -0.021 0.000 1.136 229 Y CA 1.970 60.051 58.100 -0.030 0.000 1.147 229 Y CB -0.051 38.395 38.460 -0.025 0.000 0.987 229 Y HN 0.473 nan 8.280 nan 0.000 0.509 230 S N -1.706 114.043 115.700 0.081 0.000 2.768 230 S HA 0.246 4.715 4.470 -0.001 0.000 0.300 230 S C 0.856 175.445 174.600 -0.019 0.000 1.122 230 S CA -0.082 58.110 58.200 -0.013 0.000 0.995 230 S CB 1.094 64.335 63.200 0.068 0.000 1.195 230 S HN 0.321 nan 8.310 nan 0.000 0.547 231 T N -0.917 113.620 114.554 -0.027 0.000 3.144 231 T HA 0.220 4.570 4.350 -0.001 0.000 0.249 231 T C 0.814 175.502 174.700 -0.020 0.000 1.089 231 T CA 0.112 62.194 62.100 -0.029 0.000 0.989 231 T CB -1.055 67.794 68.868 -0.033 0.000 0.992 231 T HN 0.823 nan 8.240 nan 0.000 0.540 232 S N 1.246 116.944 115.700 -0.003 0.000 2.572 232 S HA 0.163 4.632 4.470 -0.001 0.000 0.279 232 S C 1.163 175.747 174.600 -0.027 0.000 1.341 232 S CA -0.692 57.505 58.200 -0.005 0.000 1.043 232 S CB 0.984 64.197 63.200 0.022 0.000 0.887 232 S HN 0.162 nan 8.310 nan 0.000 0.516 233 E N 1.997 122.170 120.200 -0.044 0.000 2.130 233 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 233 E C 2.065 178.609 176.600 -0.094 0.000 0.998 233 E CA 1.943 58.301 56.400 -0.071 0.000 0.806 233 E CB -0.422 29.235 29.700 -0.073 0.000 0.738 233 E HN 1.026 nan 8.360 nan 0.000 0.459 234 E N 0.596 120.743 120.200 -0.089 0.000 2.107 234 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 234 E C 1.255 177.832 176.600 -0.038 0.000 0.982 234 E CA 1.191 57.503 56.400 -0.146 0.000 0.809 234 E CB -0.128 29.450 29.700 -0.203 0.000 0.756 234 E HN 0.014 nan 8.360 nan 0.000 0.459 235 D N 1.265 121.680 120.400 0.025 0.000 2.144 235 D HA -0.115 4.525 4.640 -0.001 0.000 0.200 235 D C 1.771 178.046 176.300 -0.043 0.000 0.978 235 D CA 1.056 55.080 54.000 0.040 0.000 0.833 235 D CB -0.129 40.706 40.800 0.058 0.000 0.961 235 D HN 0.182 nan 8.370 nan 0.000 0.470 236 K N 0.509 120.866 120.400 -0.072 0.000 2.032 236 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 236 K C 1.971 178.478 176.600 -0.156 0.000 1.048 236 K CA 1.296 57.513 56.287 -0.116 0.000 0.927 236 K CB -0.051 32.385 32.500 -0.106 0.000 0.712 236 K HN 0.039 nan 8.250 nan 0.000 0.441 237 A N 1.007 123.733 122.820 -0.156 0.000 1.902 237 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 237 A C 2.306 179.775 177.584 -0.191 0.000 1.181 237 A CA 1.894 53.816 52.037 -0.191 0.000 0.623 237 A CB -0.759 18.127 19.000 -0.189 0.000 0.818 237 A HN 0.485 nan 8.150 nan 0.000 0.443 238 A N -1.174 121.557 122.820 -0.149 0.000 1.933 238 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 238 A C 2.282 179.745 177.584 -0.202 0.000 1.175 238 A CA 1.725 53.672 52.037 -0.150 0.000 0.628 238 A CB -1.162 17.832 19.000 -0.010 0.000 0.814 238 A HN 0.598 nan 8.150 nan 0.000 0.444 239 C N -1.314 117.867 119.300 -0.199 0.000 2.457 239 C HA 0.186 4.645 4.460 -0.001 0.000 0.278 239 C C 3.303 178.124 174.990 -0.282 0.000 1.309 239 C CA 0.456 59.312 59.018 -0.270 0.000 1.735 239 C CB -1.198 26.362 27.740 -0.301 0.000 1.992 239 C HN 0.710 nan 8.230 nan 0.000 0.493 240 A N 0.841 123.531 122.820 -0.218 0.000 1.883 240 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 240 A C 2.241 179.880 177.584 0.092 0.000 1.186 240 A CA 1.516 53.482 52.037 -0.119 0.000 0.624 240 A CB -0.533 18.314 19.000 -0.254 0.000 0.822 240 A HN 0.656 nan 8.150 nan 0.000 0.444 241 R N -1.143 119.356 120.500 -0.001 0.000 2.073 241 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 241 R C 2.376 178.503 176.300 -0.288 0.000 1.134 241 R CA 1.874 57.841 56.100 -0.222 0.000 0.952 241 R CB -0.896 29.062 30.300 -0.570 0.000 0.850 241 R HN 0.540 nan 8.270 nan 0.000 0.433 242 T N 1.468 115.849 114.554 -0.288 0.000 2.684 242 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 242 T C 1.931 176.488 174.700 -0.239 0.000 1.036 242 T CA 1.469 63.397 62.100 -0.286 0.000 1.148 242 T CB -0.193 68.493 68.868 -0.303 0.000 0.863 242 T HN 0.150 nan 8.240 nan 0.000 0.436 243 I N 0.705 121.137 120.570 -0.231 0.000 2.202 243 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 243 I C 2.696 178.840 176.117 0.045 0.000 1.091 243 I CA 1.021 62.218 61.300 -0.173 0.000 1.368 243 I CB -0.302 37.489 38.000 -0.348 0.000 1.058 243 I HN 0.150 nan 8.210 nan 0.000 0.410 244 S N 0.524 116.289 115.700 0.108 0.000 2.423 244 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 244 S C 1.832 176.561 174.600 0.216 0.000 1.014 244 S CA 0.860 59.215 58.200 0.259 0.000 0.965 244 S CB -0.205 63.215 63.200 0.367 0.000 0.785 244 S HN 0.254 nan 8.310 nan 0.000 0.495 245 L N 0.751 122.006 121.223 0.053 0.000 2.156 245 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 245 L C 1.834 178.934 176.870 0.384 0.000 1.095 245 L CA 1.780 56.641 54.840 0.034 0.000 0.770 245 L CB -0.503 41.426 42.059 -0.216 0.000 0.914 245 L HN 0.228 nan 8.230 nan 0.000 0.439 246 H N -1.574 117.595 119.070 0.165 0.000 2.326 246 H HA -0.065 4.490 4.556 -0.001 0.000 0.301 246 H C 2.313 177.946 175.328 0.509 0.000 1.081 246 H CA 1.923 58.124 56.048 0.255 0.000 1.334 246 H CB 0.114 29.814 29.762 -0.104 0.000 1.385 246 H HN 0.531 nan 8.280 nan 0.000 0.504 247 S N -0.940 115.082 115.700 0.537 0.000 2.694 247 S HA -0.028 4.441 4.470 -0.001 0.000 0.225 247 S C 1.692 176.583 174.600 0.485 0.000 1.012 247 S CA 0.277 58.786 58.200 0.516 0.000 0.896 247 S CB 0.012 63.500 63.200 0.479 0.000 0.838 247 S HN 0.256 nan 8.310 nan 0.000 0.604 248 D N 0.416 121.107 120.400 0.485 0.000 2.182 248 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 248 D C 1.378 177.854 176.300 0.293 0.000 0.986 248 D CA 0.983 55.250 54.000 0.445 0.000 0.847 248 D CB -0.274 40.817 40.800 0.485 0.000 0.942 248 D HN 0.507 nan 8.370 nan 0.000 0.467 249 W N 0.307 121.646 121.300 0.065 0.000 2.392 249 W HA -0.117 4.543 4.660 -0.000 0.000 0.279 249 W C 1.644 177.953 176.519 -0.350 0.000 1.225 249 W CA 0.883 58.157 57.345 -0.118 0.000 1.233 249 W CB -0.306 29.008 29.460 -0.243 0.000 1.122 249 W HN -0.076 nan 8.180 nan 0.000 0.561 250 F N -1.901 118.190 119.950 0.236 0.000 2.559 250 F HA 0.122 4.649 4.527 -0.001 0.000 0.286 250 F C 1.950 177.687 175.800 -0.106 0.000 1.108 250 F CA 0.653 58.665 58.000 0.020 0.000 1.436 250 F CB -0.891 38.156 39.000 0.079 0.000 1.130 250 F HN -0.318 nan 8.300 nan 0.000 0.584 251 L N -0.365 120.912 121.223 0.090 0.000 2.341 251 L HA -0.044 4.296 4.340 -0.001 0.000 0.214 251 L C 2.346 179.067 176.870 -0.247 0.000 1.115 251 L CA 0.855 55.631 54.840 -0.106 0.000 0.820 251 L CB -0.379 41.548 42.059 -0.221 0.000 0.944 251 L HN 0.225 nan 8.230 nan 0.000 0.452 252 Q N 0.350 120.098 119.800 -0.086 0.000 2.163 252 Q HA -0.086 4.253 4.340 -0.001 0.000 0.198 252 Q C -0.642 175.290 176.000 -0.112 0.000 0.954 252 Q CA 0.720 56.538 55.803 0.026 0.000 0.851 252 Q CB -0.258 28.568 28.738 0.146 0.000 0.928 252 Q HN 0.278 nan 8.270 nan 0.000 0.459 253 P HA -0.164 nan 4.420 nan 0.000 0.215 253 P C 0.999 178.162 177.300 -0.229 0.000 1.153 253 P CA 1.251 64.124 63.100 -0.379 0.000 0.853 253 P CB -0.033 31.248 31.700 -0.698 0.000 0.788 254 I N -2.695 117.737 120.570 -0.229 0.000 2.142 254 I HA -0.268 3.902 4.170 -0.001 0.000 0.240 254 I C 2.127 178.049 176.117 -0.325 0.000 1.078 254 I CA 1.784 62.922 61.300 -0.271 0.000 1.343 254 I CB -0.544 37.243 38.000 -0.354 0.000 1.046 254 I HN -0.052 nan 8.210 nan 0.000 0.405 255 Y N -0.096 120.111 120.300 -0.155 0.000 2.476 255 Y HA -0.000 4.549 4.550 -0.001 0.000 0.283 255 Y C 2.087 177.996 175.900 0.015 0.000 1.109 255 Y CA 0.693 58.749 58.100 -0.073 0.000 1.246 255 Y CB 0.200 38.575 38.460 -0.141 0.000 1.068 255 Y HN 0.156 nan 8.280 nan 0.000 0.552 256 Q N -1.499 118.383 119.800 0.135 0.000 2.140 256 Q HA 0.264 4.603 4.340 -0.001 0.000 0.227 256 Q C 1.059 177.083 176.000 0.039 0.000 0.798 256 Q CA 0.396 56.270 55.803 0.119 0.000 0.987 256 Q CB 1.443 30.286 28.738 0.175 0.000 1.161 256 Q HN 0.407 nan 8.270 nan 0.000 0.480 257 G N 1.556 110.345 108.800 -0.020 0.000 2.153 257 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.252 257 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.252 257 G C 0.038 174.905 174.900 -0.055 0.000 0.994 257 G CA 0.531 45.605 45.100 -0.042 0.000 0.698 257 G HN 0.460 nan 8.290 nan 0.000 0.521 258 S N -1.603 114.045 115.700 -0.087 0.000 2.550 258 S HA 0.681 5.150 4.470 -0.001 0.000 0.270 258 S C -0.665 173.832 174.600 -0.171 0.000 1.145 258 S CA -1.174 56.981 58.200 -0.076 0.000 0.852 258 S CB 1.565 64.779 63.200 0.023 0.000 1.119 258 S HN 0.528 nan 8.310 nan 0.000 0.465 259 Y N 1.258 121.466 120.300 -0.155 0.000 2.336 259 Y HA 0.372 4.921 4.550 -0.001 0.000 0.331 259 Y C -2.234 173.620 175.900 -0.078 0.000 1.211 259 Y CA -1.401 56.522 58.100 -0.293 0.000 1.346 259 Y CB 0.262 38.454 38.460 -0.447 0.000 1.271 259 Y HN 0.437 nan 8.280 nan 0.000 0.538 260 P HA -0.087 nan 4.420 nan 0.000 0.256 260 P C 0.158 177.610 177.300 0.253 0.000 1.189 260 P CA 0.372 63.634 63.100 0.270 0.000 0.808 260 P CB 0.601 32.493 31.700 0.320 0.000 0.793 261 Q N 4.728 124.683 119.800 0.259 0.000 2.112 261 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 261 Q C 1.505 177.643 176.000 0.230 0.000 0.987 261 Q CA 2.042 57.975 55.803 0.216 0.000 0.858 261 Q CB -0.969 27.878 28.738 0.182 0.000 0.905 261 Q HN 0.552 nan 8.270 nan 0.000 0.420 262 F N -1.238 118.761 119.950 0.082 0.000 2.202 262 F HA -0.072 4.455 4.527 -0.001 0.000 0.301 262 F C 1.487 177.304 175.800 0.029 0.000 1.082 262 F CA 1.051 59.079 58.000 0.046 0.000 1.313 262 F CB -0.593 38.408 39.000 0.002 0.000 1.024 262 F HN 0.078 nan 8.300 nan 0.000 0.495 263 L N -0.083 120.750 121.223 -0.650 0.000 2.209 263 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 263 L C 2.509 179.201 176.870 -0.297 0.000 1.094 263 L CA 0.330 54.714 54.840 -0.760 0.000 0.790 263 L CB -0.410 41.129 42.059 -0.868 0.000 0.932 263 L HN 0.091 nan 8.230 nan 0.000 0.447 264 V N 0.007 119.974 119.914 0.089 0.000 2.287 264 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 264 V C 2.073 178.250 176.094 0.138 0.000 1.053 264 V CA 2.040 64.465 62.300 0.209 0.000 1.027 264 V CB -0.487 31.445 31.823 0.182 0.000 0.646 264 V HN 0.453 nan 8.190 nan 0.000 0.447 265 D N -1.229 119.235 120.400 0.107 0.000 2.144 265 D HA -0.199 4.440 4.640 -0.001 0.000 0.199 265 D C 1.827 178.177 176.300 0.084 0.000 0.984 265 D CA 1.177 55.237 54.000 0.100 0.000 0.834 265 D CB -0.339 40.533 40.800 0.121 0.000 0.955 265 D HN 0.637 nan 8.370 nan 0.000 0.465 266 W N 0.785 121.992 121.300 -0.154 0.000 2.335 266 W HA -0.247 4.413 4.660 -0.001 0.000 0.311 266 W C 1.501 177.970 176.519 -0.082 0.000 1.213 266 W CA 0.944 58.162 57.345 -0.211 0.000 1.274 266 W CB -0.379 28.793 29.460 -0.480 0.000 1.148 266 W HN -0.084 nan 8.180 nan 0.000 0.498 267 F N 0.835 120.838 119.950 0.089 0.000 2.325 267 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 267 F C 2.655 178.428 175.800 -0.043 0.000 1.090 267 F CA 1.253 59.258 58.000 0.009 0.000 1.392 267 F CB -1.609 37.421 39.000 0.050 0.000 1.053 267 F HN -0.110 nan 8.300 nan 0.000 0.521 268 A N -0.165 122.747 122.820 0.153 0.000 1.930 268 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 268 A C 2.138 179.718 177.584 -0.007 0.000 1.175 268 A CA 1.463 53.537 52.037 0.062 0.000 0.627 268 A CB -0.524 18.509 19.000 0.054 0.000 0.815 268 A HN 0.173 nan 8.150 nan 0.000 0.443 269 E N 0.276 120.435 120.200 -0.068 0.000 2.118 269 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 269 E C 1.940 178.457 176.600 -0.139 0.000 0.992 269 E CA 1.408 57.721 56.400 -0.144 0.000 0.804 269 E CB -0.324 29.200 29.700 -0.294 0.000 0.741 269 E HN 0.773 nan 8.360 nan 0.000 0.458 270 Q N -1.297 118.431 119.800 -0.119 0.000 2.403 270 Q HA 0.202 4.541 4.340 -0.001 0.000 0.203 270 Q C 0.521 176.502 176.000 -0.033 0.000 0.932 270 Q CA 0.431 56.192 55.803 -0.071 0.000 0.945 270 Q CB 0.660 29.387 28.738 -0.018 0.000 1.045 270 Q HN 0.348 nan 8.270 nan 0.000 0.511 271 G N 0.522 109.309 108.800 -0.022 0.000 2.132 271 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.228 271 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.228 271 G C -0.089 174.798 174.900 -0.021 0.000 1.000 271 G CA 0.052 45.139 45.100 -0.022 0.000 0.693 271 G HN 0.466 nan 8.290 nan 0.000 0.515 272 A N -0.245 122.574 122.820 -0.002 0.000 2.350 272 A HA 1.000 5.320 4.320 -0.001 0.000 0.324 272 A C 0.167 177.759 177.584 0.012 0.000 1.118 272 A CA 0.396 52.415 52.037 -0.029 0.000 0.783 272 A CB 1.575 20.517 19.000 -0.097 0.000 1.236 272 A HN 1.474 nan 8.150 nan 0.000 0.457 273 T N -0.547 113.994 114.554 -0.022 0.000 2.912 273 T HA 0.567 4.916 4.350 -0.001 0.000 0.299 273 T C -0.481 174.179 174.700 -0.067 0.000 1.052 273 T CA -0.685 61.405 62.100 -0.016 0.000 0.996 273 T CB 1.154 70.009 68.868 -0.021 0.000 1.070 273 T HN 0.605 nan 8.240 nan 0.000 0.465 274 V N 3.795 123.644 119.914 -0.108 0.000 2.521 274 V HA 0.257 4.377 4.120 -0.001 0.000 0.286 274 V C -1.549 174.388 176.094 -0.262 0.000 1.034 274 V CA -1.402 60.752 62.300 -0.244 0.000 1.045 274 V CB 0.203 31.727 31.823 -0.498 0.000 0.974 274 V HN 0.807 nan 8.190 nan 0.000 0.480 275 P HA 0.237 nan 4.420 nan 0.000 0.226 275 P C -0.189 177.006 177.300 -0.175 0.000 1.783 275 P CA 0.015 63.047 63.100 -0.114 0.000 0.980 275 P CB -0.206 31.511 31.700 0.029 0.000 1.967 276 I N 1.123 121.516 120.570 -0.296 0.000 2.379 276 I HA 0.101 4.270 4.170 -0.001 0.000 0.290 276 I C 1.020 177.149 176.117 0.019 0.000 1.063 276 I CA -0.169 61.004 61.300 -0.212 0.000 1.351 276 I CB 0.314 38.219 38.000 -0.159 0.000 1.410 276 I HN 0.064 nan 8.210 nan 0.000 0.505 277 Q N 4.252 124.131 119.800 0.131 0.000 2.212 277 Q HA 0.240 4.579 4.340 -0.001 0.000 0.238 277 Q C -0.814 175.240 176.000 0.089 0.000 0.955 277 Q CA -1.008 54.854 55.803 0.099 0.000 0.906 277 Q CB 1.199 30.002 28.738 0.108 0.000 1.215 277 Q HN 0.449 nan 8.270 nan 0.000 0.478 278 D N 0.138 120.574 120.400 0.061 0.000 2.488 278 D HA 0.199 4.839 4.640 -0.001 0.000 0.238 278 D C 0.985 177.318 176.300 0.055 0.000 1.138 278 D CA 1.693 55.724 54.000 0.051 0.000 0.873 278 D CB 0.544 41.365 40.800 0.036 0.000 1.183 278 D HN 0.785 nan 8.370 nan 0.000 0.458 279 G N 2.479 111.310 108.800 0.052 0.000 2.241 279 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.244 279 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.244 279 G C 1.119 176.053 174.900 0.057 0.000 0.998 279 G CA 0.352 45.480 45.100 0.046 0.000 0.621 279 G HN 0.501 nan 8.290 nan 0.000 0.519 280 D N 0.387 120.843 120.400 0.092 0.000 2.104 280 D HA -0.041 4.599 4.640 -0.001 0.000 0.194 280 D C 2.659 179.015 176.300 0.094 0.000 0.994 280 D CA 1.534 55.609 54.000 0.124 0.000 0.830 280 D CB -0.177 40.788 40.800 0.276 0.000 0.959 280 D HN 0.359 nan 8.370 nan 0.000 0.452 281 M N 0.645 120.300 119.600 0.093 0.000 2.229 281 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 281 M C 1.345 177.650 176.300 0.007 0.000 1.063 281 M CA 1.006 56.330 55.300 0.040 0.000 1.114 281 M CB -0.729 31.892 32.600 0.035 0.000 1.387 281 M HN -0.030 nan 8.290 nan 0.000 0.420 282 D N 0.530 120.941 120.400 0.018 0.000 2.117 282 D HA -0.043 4.596 4.640 -0.001 0.000 0.198 282 D C 2.194 178.494 176.300 -0.000 0.000 0.982 282 D CA 1.085 55.089 54.000 0.007 0.000 0.828 282 D CB -0.101 40.707 40.800 0.013 0.000 0.967 282 D HN 0.345 nan 8.370 nan 0.000 0.464 283 I N 0.819 121.394 120.570 0.007 0.000 2.226 283 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 283 I C 2.290 178.402 176.117 -0.008 0.000 1.100 283 I CA 0.805 62.106 61.300 0.001 0.000 1.374 283 I CB -0.146 37.861 38.000 0.012 0.000 1.057 283 I HN -0.052 nan 8.210 nan 0.000 0.413 284 I N 0.595 121.159 120.570 -0.011 0.000 2.493 284 I HA -0.164 4.005 4.170 -0.001 0.000 0.254 284 I C 2.259 178.357 176.117 -0.032 0.000 1.160 284 I CA 1.235 62.527 61.300 -0.013 0.000 1.445 284 I CB -0.635 37.325 38.000 -0.066 0.000 1.086 284 I HN 0.240 nan 8.210 nan 0.000 0.433 285 G N 0.316 109.087 108.800 -0.049 0.000 3.026 285 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.208 285 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.208 285 G C 0.447 175.306 174.900 -0.068 0.000 1.169 285 G CA -0.230 44.828 45.100 -0.070 0.000 0.788 285 G HN 0.205 nan 8.290 nan 0.000 0.533 286 E N 1.718 121.887 120.200 -0.053 0.000 2.652 286 E HA 0.110 4.460 4.350 -0.001 0.000 0.255 286 E C -2.075 174.478 176.600 -0.078 0.000 0.952 286 E CA -1.467 54.898 56.400 -0.058 0.000 0.947 286 E CB 0.387 30.043 29.700 -0.073 0.000 0.912 286 E HN 0.068 nan 8.360 nan 0.000 0.489 287 P HA 0.057 nan 4.420 nan 0.000 0.264 287 P C -0.699 176.567 177.300 -0.057 0.000 1.193 287 P CA 0.386 63.450 63.100 -0.061 0.000 0.763 287 P CB 0.195 31.886 31.700 -0.015 0.000 0.810 288 I N -0.755 119.775 120.570 -0.067 0.000 2.797 288 I HA 0.472 4.641 4.170 -0.001 0.000 0.307 288 I C 0.295 176.441 176.117 0.048 0.000 1.033 288 I CA -0.777 60.510 61.300 -0.021 0.000 1.071 288 I CB 2.113 40.117 38.000 0.008 0.000 1.255 288 I HN 0.038 nan 8.210 nan 0.000 0.445 289 D N 3.126 123.559 120.400 0.055 0.000 2.271 289 D HA 0.088 4.728 4.640 -0.001 0.000 0.206 289 D C 0.582 176.986 176.300 0.174 0.000 0.967 289 D CA 1.362 55.422 54.000 0.099 0.000 0.867 289 D CB 0.410 41.252 40.800 0.070 0.000 0.960 289 D HN 0.614 nan 8.370 nan 0.000 0.509 290 M N -0.198 119.527 119.600 0.207 0.000 2.949 290 M HA 0.369 4.848 4.480 -0.001 0.000 0.270 290 M C -1.956 174.516 176.300 0.287 0.000 1.221 290 M CA -0.984 54.491 55.300 0.292 0.000 0.818 290 M CB 2.036 34.892 32.600 0.427 0.000 1.635 290 M HN -0.132 nan 8.290 nan 0.000 0.492 291 I N -0.798 119.959 120.570 0.312 0.000 2.892 291 I HA 0.955 5.124 4.170 -0.001 0.000 0.306 291 I C -0.045 176.251 176.117 0.298 0.000 1.078 291 I CA -0.853 60.611 61.300 0.272 0.000 1.032 291 I CB 2.310 40.456 38.000 0.244 0.000 1.229 291 I HN 0.814 nan 8.210 nan 0.000 0.435 292 G N 4.091 113.031 108.800 0.234 0.000 2.412 292 G HA2 0.652 4.612 3.960 -0.001 0.000 0.318 292 G HA3 0.652 4.612 3.960 -0.001 0.000 0.318 292 G C -0.916 174.083 174.900 0.166 0.000 1.146 292 G CA -0.479 44.733 45.100 0.185 0.000 0.882 292 G HN 0.396 nan 8.290 nan 0.000 0.501 293 I N 1.500 122.162 120.570 0.154 0.000 2.447 293 I HA 0.301 4.471 4.170 -0.001 0.000 0.287 293 I C -1.016 175.195 176.117 0.158 0.000 1.023 293 I CA -1.787 59.616 61.300 0.171 0.000 1.083 293 I CB 1.629 39.730 38.000 0.168 0.000 1.245 293 I HN 0.276 nan 8.210 nan 0.000 0.434 294 N N 6.637 125.444 118.700 0.178 0.000 2.437 294 N HA 0.282 5.022 4.740 -0.001 0.000 0.259 294 N C -1.181 174.458 175.510 0.215 0.000 0.983 294 N CA -0.254 52.896 53.050 0.167 0.000 0.937 294 N CB 1.225 39.828 38.487 0.194 0.000 1.122 294 N HN 0.429 nan 8.380 nan 0.000 0.499 295 Y N 2.058 122.345 120.300 -0.021 0.000 2.373 295 Y HA 0.342 4.891 4.550 -0.001 0.000 0.336 295 Y C -0.699 175.106 175.900 -0.160 0.000 0.979 295 Y CA -0.596 57.519 58.100 0.025 0.000 1.080 295 Y CB 0.865 39.380 38.460 0.093 0.000 1.190 295 Y HN 0.500 nan 8.280 nan 0.000 0.446 296 Y N 1.727 121.675 120.300 -0.587 0.000 2.585 296 Y HA 0.414 4.964 4.550 -0.001 0.000 0.272 296 Y C 0.848 176.568 175.900 -0.299 0.000 1.119 296 Y CA 0.318 58.305 58.100 -0.188 0.000 1.255 296 Y CB 1.074 39.571 38.460 0.062 0.000 1.284 296 Y HN 0.512 nan 8.280 nan 0.000 0.499 297 S N -0.444 114.857 115.700 -0.665 0.000 2.643 297 S HA 0.678 5.148 4.470 -0.001 0.000 0.270 297 S C -1.687 172.837 174.600 -0.126 0.000 1.166 297 S CA -0.660 57.429 58.200 -0.184 0.000 0.815 297 S CB 1.372 64.529 63.200 -0.072 0.000 1.139 297 S HN 0.077 nan 8.310 nan 0.000 0.472 298 M N 2.150 121.820 119.600 0.117 0.000 2.531 298 M HA 0.586 5.065 4.480 -0.001 0.000 0.286 298 M C -1.521 174.835 176.300 0.093 0.000 1.232 298 M CA -0.369 55.063 55.300 0.220 0.000 0.877 298 M CB 2.135 34.958 32.600 0.370 0.000 1.726 298 M HN 0.869 nan 8.290 nan 0.000 0.463 299 S N 1.421 117.140 115.700 0.033 0.000 2.618 299 S HA 0.806 5.276 4.470 -0.001 0.000 0.277 299 S C -1.500 173.083 174.600 -0.027 0.000 1.138 299 S CA -0.776 57.418 58.200 -0.010 0.000 0.844 299 S CB 1.991 65.148 63.200 -0.071 0.000 1.127 299 S HN 0.460 nan 8.310 nan 0.000 0.474 300 V N 2.500 122.415 119.914 0.001 0.000 2.370 300 V HA 0.562 4.682 4.120 -0.001 0.000 0.283 300 V C -0.732 175.360 176.094 -0.004 0.000 1.023 300 V CA -0.574 61.738 62.300 0.020 0.000 0.857 300 V CB 0.827 32.718 31.823 0.113 0.000 0.985 300 V HN 0.884 nan 8.190 nan 0.000 0.443 301 N N 3.355 122.034 118.700 -0.034 0.000 2.292 301 N HA 0.784 5.524 4.740 -0.001 0.000 0.303 301 N C -0.625 174.873 175.510 -0.020 0.000 1.140 301 N CA -0.926 52.086 53.050 -0.063 0.000 0.788 301 N CB 2.090 40.505 38.487 -0.119 0.000 1.361 301 N HN 0.796 nan 8.380 nan 0.000 0.489 302 R N -0.026 120.446 120.500 -0.047 0.000 2.795 302 R HA 0.504 4.844 4.340 -0.001 0.000 0.275 302 R C -1.106 175.194 176.300 -0.000 0.000 0.981 302 R CA -0.765 55.334 56.100 -0.001 0.000 0.917 302 R CB 0.800 31.077 30.300 -0.039 0.000 1.202 302 R HN 0.349 nan 8.270 nan 0.000 0.469 303 F N 2.847 122.763 119.950 -0.056 0.000 2.623 303 F HA 0.177 4.703 4.527 -0.001 0.000 0.383 303 F C -0.646 175.137 175.800 -0.029 0.000 1.077 303 F CA 0.504 58.476 58.000 -0.046 0.000 1.268 303 F CB 0.426 39.411 39.000 -0.025 0.000 1.053 303 F HN 0.737 nan 8.300 nan 0.000 0.571 304 N N 7.867 126.011 118.700 -0.926 0.000 2.572 304 N HA 0.266 5.005 4.740 -0.001 0.000 0.287 304 N C -2.425 172.671 175.510 -0.689 0.000 1.136 304 N CA -1.846 50.714 53.050 -0.818 0.000 0.900 304 N CB 1.979 40.250 38.487 -0.361 0.000 1.484 304 N HN 0.228 nan 8.380 nan 0.000 0.526 305 P HA -0.054 nan 4.420 nan 0.000 0.228 305 P C 0.106 177.368 177.300 -0.062 0.000 1.151 305 P CA 1.124 64.110 63.100 -0.189 0.000 0.770 305 P CB 0.551 32.230 31.700 -0.035 0.000 0.786 306 E N -0.571 119.561 120.200 -0.114 0.000 2.476 306 E HA 0.169 4.519 4.350 -0.001 0.000 0.199 306 E C 0.917 177.502 176.600 -0.025 0.000 1.021 306 E CA -0.036 56.336 56.400 -0.046 0.000 0.907 306 E CB 0.300 29.965 29.700 -0.057 0.000 0.974 306 E HN 0.154 nan 8.360 nan 0.000 0.489 307 A N 1.810 124.598 122.820 -0.053 0.000 3.118 307 A HA 0.501 4.820 4.320 -0.001 0.000 0.256 307 A C 0.867 178.466 177.584 0.024 0.000 1.667 307 A CA 0.500 52.516 52.037 -0.035 0.000 1.338 307 A CB -0.822 18.124 19.000 -0.091 0.000 1.127 307 A HN 0.187 nan 8.150 nan 0.000 0.634 308 G N -0.015 108.835 108.800 0.084 0.000 2.782 308 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.228 308 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.228 308 G C 0.313 175.366 174.900 0.254 0.000 1.372 308 G CA 0.083 45.292 45.100 0.182 0.000 0.862 308 G HN 1.582 nan 8.290 nan 0.000 0.547 309 F N -1.686 118.355 119.950 0.151 0.000 2.546 309 F HA 0.386 4.912 4.527 -0.001 0.000 0.298 309 F C 1.931 177.993 175.800 0.437 0.000 1.120 309 F CA 1.191 59.336 58.000 0.242 0.000 1.456 309 F CB -0.261 38.856 39.000 0.196 0.000 1.088 309 F HN 0.273 nan 8.300 nan 0.000 0.572 310 L N 0.551 121.599 121.223 -0.292 0.000 2.585 310 L HA 0.218 4.557 4.340 -0.001 0.000 0.226 310 L C 0.729 177.541 176.870 -0.096 0.000 1.113 310 L CA 0.221 54.854 54.840 -0.345 0.000 0.876 310 L CB -1.346 40.312 42.059 -0.667 0.000 1.072 310 L HN 0.301 nan 8.230 nan 0.000 0.468 311 Q N -0.134 119.723 119.800 0.095 0.000 2.452 311 Q HA -0.214 4.125 4.340 -0.001 0.000 0.318 311 Q C 0.063 176.067 176.000 0.007 0.000 1.386 311 Q CA 0.805 56.680 55.803 0.119 0.000 0.872 311 Q CB -1.621 27.378 28.738 0.435 0.000 1.151 311 Q HN 0.302 nan 8.270 nan 0.000 0.417 312 S N 0.045 115.695 115.700 -0.082 0.000 2.775 312 S HA 0.341 4.810 4.470 -0.001 0.000 0.277 312 S C -1.027 173.505 174.600 -0.114 0.000 1.156 312 S CA -0.731 57.404 58.200 -0.108 0.000 1.081 312 S CB 1.429 64.523 63.200 -0.176 0.000 1.054 312 S HN 0.349 nan 8.310 nan 0.000 0.482 313 E N 3.363 123.493 120.200 -0.116 0.000 2.197 313 E HA 0.269 4.619 4.350 -0.001 0.000 0.281 313 E C -0.513 176.023 176.600 -0.106 0.000 0.995 313 E CA -0.437 55.896 56.400 -0.111 0.000 0.808 313 E CB 0.964 30.584 29.700 -0.132 0.000 1.093 313 E HN 0.724 nan 8.360 nan 0.000 0.394 314 E N 4.640 124.786 120.200 -0.090 0.000 2.259 314 E HA 0.167 4.517 4.350 -0.001 0.000 0.281 314 E C -0.454 176.100 176.600 -0.076 0.000 1.027 314 E CA -0.754 55.598 56.400 -0.079 0.000 0.838 314 E CB 0.718 30.379 29.700 -0.066 0.000 1.066 314 E HN 0.422 nan 8.360 nan 0.000 0.401 315 I N 4.057 124.583 120.570 -0.074 0.000 2.342 315 I HA 0.076 4.245 4.170 -0.001 0.000 0.291 315 I C 0.507 176.611 176.117 -0.021 0.000 1.010 315 I CA -0.329 60.917 61.300 -0.090 0.000 1.308 315 I CB 0.589 38.505 38.000 -0.140 0.000 1.400 315 I HN 0.603 nan 8.210 nan 0.000 0.488 316 N N 6.411 125.100 118.700 -0.017 0.000 2.406 316 N HA 0.016 4.756 4.740 -0.001 0.000 0.274 316 N C 0.853 176.385 175.510 0.036 0.000 1.249 316 N CA -0.324 52.736 53.050 0.018 0.000 0.951 316 N CB 0.532 39.028 38.487 0.016 0.000 1.241 316 N HN 0.420 nan 8.380 nan 0.000 0.485 317 M N 2.196 121.833 119.600 0.060 0.000 2.561 317 M HA 0.109 4.589 4.480 -0.001 0.000 0.238 317 M C 1.487 177.830 176.300 0.071 0.000 1.131 317 M CA 0.334 55.684 55.300 0.083 0.000 1.046 317 M CB -0.706 31.952 32.600 0.096 0.000 1.532 317 M HN 0.802 nan 8.290 nan 0.000 0.497 318 G N 0.859 109.695 108.800 0.061 0.000 2.176 318 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 318 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 318 G C 0.247 175.182 174.900 0.059 0.000 0.979 318 G CA -0.263 44.869 45.100 0.054 0.000 0.641 318 G HN 0.407 nan 8.290 nan 0.000 0.530 319 L N 1.185 122.451 121.223 0.071 0.000 2.485 319 L HA 0.236 4.575 4.340 -0.001 0.000 0.275 319 L C -1.305 175.614 176.870 0.081 0.000 1.207 319 L CA -1.290 53.597 54.840 0.079 0.000 0.855 319 L CB -0.109 42.009 42.059 0.098 0.000 1.114 319 L HN -0.029 nan 8.230 nan 0.000 0.485 320 P HA 0.011 nan 4.420 nan 0.000 0.262 320 P C -0.594 176.770 177.300 0.108 0.000 1.182 320 P CA -0.030 63.118 63.100 0.079 0.000 0.761 320 P CB 0.487 32.231 31.700 0.072 0.000 0.795 321 V N 0.341 120.310 119.914 0.092 0.000 2.994 321 V HA 0.731 4.851 4.120 -0.001 0.000 0.318 321 V C 0.455 176.584 176.094 0.059 0.000 1.085 321 V CA -0.718 61.647 62.300 0.108 0.000 0.998 321 V CB 1.324 33.206 31.823 0.099 0.000 1.063 321 V HN 0.636 nan 8.190 nan 0.000 0.447 322 T N -1.029 113.546 114.554 0.036 0.000 2.698 322 T HA 0.197 4.546 4.350 -0.001 0.000 0.295 322 T C 0.561 175.161 174.700 -0.168 0.000 1.007 322 T CA 0.328 62.373 62.100 -0.093 0.000 0.980 322 T CB 0.299 69.046 68.868 -0.202 0.000 1.036 322 T HN 0.727 nan 8.240 nan 0.000 0.526 323 D N -0.554 119.700 120.400 -0.242 0.000 2.348 323 D HA 0.062 4.702 4.640 -0.001 0.000 0.216 323 D C 1.514 177.646 176.300 -0.279 0.000 0.970 323 D CA 0.384 54.251 54.000 -0.222 0.000 0.889 323 D CB -0.163 40.513 40.800 -0.207 0.000 0.912 323 D HN 0.552 nan 8.370 nan 0.000 0.524 324 I N -0.650 119.655 120.570 -0.443 0.000 3.728 324 I HA 0.078 4.248 4.170 -0.001 0.000 0.307 324 I C 0.905 176.801 176.117 -0.369 0.000 1.276 324 I CA 0.449 61.455 61.300 -0.491 0.000 1.285 324 I CB 0.307 37.790 38.000 -0.861 0.000 1.038 324 I HN 0.093 nan 8.210 nan 0.000 0.445 325 G N 0.178 108.826 108.800 -0.254 0.000 2.140 325 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.211 325 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.211 325 G C -0.504 174.538 174.900 0.235 0.000 1.013 325 G CA -0.468 44.631 45.100 -0.002 0.000 0.705 325 G HN 0.194 nan 8.290 nan 0.000 0.508 326 W N 0.861 122.191 121.300 0.049 0.000 2.433 326 W HA 0.546 5.205 4.660 -0.001 0.000 0.315 326 W C -1.863 174.720 176.519 0.106 0.000 1.087 326 W CA -3.481 53.911 57.345 0.079 0.000 1.205 326 W CB 0.673 30.195 29.460 0.104 0.000 1.288 326 W HN 0.039 nan 8.180 nan 0.000 0.504 327 P HA 0.010 nan 4.420 nan 0.000 0.268 327 P C -0.308 177.184 177.300 0.321 0.000 1.204 327 P CA 0.122 63.374 63.100 0.253 0.000 0.768 327 P CB 1.442 33.253 31.700 0.185 0.000 0.842 328 V N 2.599 122.701 119.914 0.312 0.000 2.385 328 V HA 0.348 4.468 4.120 -0.001 0.000 0.269 328 V C -0.178 176.062 176.094 0.242 0.000 1.043 328 V CA -0.091 62.428 62.300 0.366 0.000 0.906 328 V CB 0.066 32.145 31.823 0.426 0.000 0.995 328 V HN 0.633 nan 8.190 nan 0.000 0.467 329 E N 3.934 124.295 120.200 0.268 0.000 2.502 329 E HA 0.295 4.644 4.350 -0.001 0.000 0.261 329 E C 0.797 177.509 176.600 0.186 0.000 0.974 329 E CA 0.309 56.815 56.400 0.177 0.000 0.795 329 E CB 1.569 31.381 29.700 0.186 0.000 1.385 329 E HN 0.972 nan 8.360 nan 0.000 0.400 330 S N 4.050 119.701 115.700 -0.081 0.000 2.453 330 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 330 S C 1.847 176.338 174.600 -0.181 0.000 1.005 330 S CA 0.698 58.673 58.200 -0.375 0.000 0.949 330 S CB -0.248 62.330 63.200 -1.037 0.000 0.774 330 S HN 0.660 nan 8.310 nan 0.000 0.510 331 R N 1.605 122.056 120.500 -0.082 0.000 2.139 331 R HA -0.047 4.292 4.340 -0.001 0.000 0.243 331 R C 2.291 178.567 176.300 -0.040 0.000 1.145 331 R CA 1.611 57.689 56.100 -0.036 0.000 0.976 331 R CB -1.696 28.610 30.300 0.011 0.000 0.866 331 R HN 0.433 nan 8.270 nan 0.000 0.449 332 G N 1.981 110.796 108.800 0.024 0.000 2.475 332 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 332 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 332 G C 1.452 176.029 174.900 -0.538 0.000 1.125 332 G CA 0.748 45.828 45.100 -0.034 0.000 0.755 332 G HN 0.259 nan 8.290 nan 0.000 0.565 333 L N -1.015 119.715 121.223 -0.821 0.000 2.005 333 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 333 L C 2.555 179.205 176.870 -0.366 0.000 1.072 333 L CA 1.848 56.196 54.840 -0.820 0.000 0.744 333 L CB -0.492 41.209 42.059 -0.596 0.000 0.895 333 L HN 0.359 nan 8.230 nan 0.000 0.433 334 Y N 1.212 121.322 120.300 -0.317 0.000 2.114 334 Y HA -0.326 4.223 4.550 -0.001 0.000 0.282 334 Y C 2.633 178.414 175.900 -0.198 0.000 1.165 334 Y CA 2.079 60.074 58.100 -0.174 0.000 1.148 334 Y CB -0.138 38.254 38.460 -0.114 0.000 0.972 334 Y HN 0.248 nan 8.280 nan 0.000 0.504 335 E N -0.591 119.386 120.200 -0.372 0.000 2.047 335 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 335 E C 2.443 178.417 176.600 -1.043 0.000 0.987 335 E CA 1.414 57.397 56.400 -0.695 0.000 0.799 335 E CB -0.957 28.205 29.700 -0.897 0.000 0.752 335 E HN 0.439 nan 8.360 nan 0.000 0.449 336 V N 1.195 120.440 119.914 -1.114 0.000 2.515 336 V HA -0.167 3.953 4.120 -0.001 0.000 0.250 336 V C 2.290 178.228 176.094 -0.260 0.000 1.058 336 V CA 0.978 62.854 62.300 -0.706 0.000 1.064 336 V CB -0.246 31.394 31.823 -0.305 0.000 0.675 336 V HN 0.169 nan 8.190 nan 0.000 0.461 337 L N -0.899 120.144 121.223 -0.300 0.000 2.093 337 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 337 L C 2.416 179.082 176.870 -0.340 0.000 1.085 337 L CA 1.868 56.557 54.840 -0.252 0.000 0.755 337 L CB -0.680 41.217 42.059 -0.270 0.000 0.904 337 L HN 0.405 nan 8.230 nan 0.000 0.435 338 H N -2.075 116.776 119.070 -0.365 0.000 2.389 338 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 338 H C 1.933 177.152 175.328 -0.181 0.000 1.081 338 H CA 1.812 57.668 56.048 -0.320 0.000 1.345 338 H CB -0.026 29.469 29.762 -0.444 0.000 1.393 338 H HN 0.243 nan 8.280 nan 0.000 0.520 339 Y N 0.959 121.139 120.300 -0.200 0.000 2.165 339 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 339 Y C 1.740 177.583 175.900 -0.095 0.000 1.155 339 Y CA 1.428 59.471 58.100 -0.095 0.000 1.164 339 Y CB -0.379 38.051 38.460 -0.051 0.000 0.978 339 Y HN 0.125 nan 8.280 nan 0.000 0.513 340 L N 0.481 121.671 121.223 -0.057 0.000 2.552 340 L HA -0.128 4.211 4.340 -0.001 0.000 0.227 340 L C 1.813 178.560 176.870 -0.205 0.000 1.146 340 L CA 0.289 55.079 54.840 -0.083 0.000 0.858 340 L CB -0.419 41.702 42.059 0.102 0.000 0.969 340 L HN 0.219 nan 8.230 nan 0.000 0.451 341 Q N 0.905 120.563 119.800 -0.237 0.000 2.500 341 Q HA -0.154 4.186 4.340 -0.001 0.000 0.213 341 Q C 1.934 177.761 176.000 -0.288 0.000 0.974 341 Q CA 0.746 56.411 55.803 -0.230 0.000 0.918 341 Q CB -0.205 28.413 28.738 -0.200 0.000 0.980 341 Q HN 0.644 nan 8.270 nan 0.000 0.505 342 K N -1.016 119.107 120.400 -0.460 0.000 2.280 342 K HA -0.137 4.182 4.320 -0.001 0.000 0.202 342 K C 0.598 176.828 176.600 -0.617 0.000 1.047 342 K CA 1.092 57.034 56.287 -0.574 0.000 0.942 342 K CB -0.184 31.826 32.500 -0.816 0.000 0.739 342 K HN 0.133 nan 8.250 nan 0.000 0.457 343 Y N 1.321 121.464 120.300 -0.261 0.000 2.468 343 Y HA 0.295 4.845 4.550 -0.001 0.000 0.268 343 Y C 1.024 176.740 175.900 -0.307 0.000 1.177 343 Y CA 0.117 58.002 58.100 -0.357 0.000 1.265 343 Y CB 0.440 38.455 38.460 -0.743 0.000 1.103 343 Y HN 0.379 nan 8.280 nan 0.000 0.522 344 G N 0.682 109.408 108.800 -0.123 0.000 2.612 344 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.686 344 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.686 344 G C -0.709 174.143 174.900 -0.080 0.000 1.274 344 G CA -0.975 44.082 45.100 -0.071 0.000 0.849 344 G HN 0.148 nan 8.290 nan 0.000 0.595 345 N N 0.873 119.543 118.700 -0.049 0.000 3.103 345 N HA 0.197 4.937 4.740 -0.001 0.000 0.305 345 N C 1.237 176.798 175.510 0.085 0.000 1.232 345 N CA 0.155 53.172 53.050 -0.056 0.000 1.190 345 N CB -0.890 37.520 38.487 -0.128 0.000 1.461 345 N HN 0.770 nan 8.380 nan 0.000 0.538 346 I N -2.116 118.479 120.570 0.041 0.000 3.004 346 I HA 0.282 4.452 4.170 -0.001 0.000 0.287 346 I C -0.078 176.123 176.117 0.141 0.000 1.144 346 I CA -0.661 60.701 61.300 0.103 0.000 1.353 346 I CB 0.563 38.592 38.000 0.049 0.000 1.417 346 I HN -0.043 nan 8.210 nan 0.000 0.602 347 D N 4.651 125.147 120.400 0.160 0.000 2.383 347 D HA 0.477 5.117 4.640 -0.001 0.000 0.252 347 D C -0.283 176.103 176.300 0.144 0.000 1.166 347 D CA 0.449 54.527 54.000 0.131 0.000 0.879 347 D CB 0.983 41.873 40.800 0.149 0.000 1.164 347 D HN 0.381 nan 8.370 nan 0.000 0.462 348 I N 2.694 123.288 120.570 0.039 0.000 2.466 348 I HA 0.234 4.404 4.170 -0.001 0.000 0.289 348 I C -0.938 175.148 176.117 -0.052 0.000 1.026 348 I CA -0.975 60.375 61.300 0.083 0.000 1.078 348 I CB 1.229 39.266 38.000 0.062 0.000 1.249 348 I HN 0.160 nan 8.210 nan 0.000 0.429 349 Y N 5.395 125.733 120.300 0.062 0.000 2.360 349 Y HA 0.420 4.970 4.550 -0.001 0.000 0.337 349 Y C 0.288 176.182 175.900 -0.010 0.000 1.039 349 Y CA -1.125 56.963 58.100 -0.019 0.000 1.109 349 Y CB 1.396 39.783 38.460 -0.122 0.000 1.201 349 Y HN 0.266 nan 8.280 nan 0.000 0.458 350 I N 3.505 124.158 120.570 0.139 0.000 2.311 350 I HA 0.034 4.203 4.170 -0.001 0.000 0.297 350 I C 1.134 177.237 176.117 -0.024 0.000 1.131 350 I CA 0.033 61.400 61.300 0.111 0.000 1.289 350 I CB -0.448 37.694 38.000 0.237 0.000 1.446 350 I HN 0.770 nan 8.210 nan 0.000 0.524 351 T N 1.702 116.237 114.554 -0.032 0.000 3.065 351 T HA 0.246 4.596 4.350 -0.001 0.000 0.252 351 T C 0.571 175.251 174.700 -0.033 0.000 1.099 351 T CA 0.084 62.110 62.100 -0.123 0.000 1.063 351 T CB 0.354 69.140 68.868 -0.136 0.000 0.948 351 T HN 0.549 nan 8.240 nan 0.000 0.506 352 E N 1.087 121.283 120.200 -0.008 0.000 2.321 352 E HA 0.460 4.809 4.350 -0.001 0.000 0.278 352 E C -1.454 175.052 176.600 -0.155 0.000 0.902 352 E CA -0.761 55.655 56.400 0.026 0.000 0.758 352 E CB 1.852 31.616 29.700 0.107 0.000 1.213 352 E HN 0.234 nan 8.360 nan 0.000 0.426 353 N N 1.966 120.558 118.700 -0.181 0.000 2.554 353 N HA 0.461 5.200 4.740 -0.001 0.000 0.271 353 N C -1.274 174.272 175.510 0.061 0.000 1.081 353 N CA -0.149 52.773 53.050 -0.213 0.000 0.994 353 N CB 1.969 40.537 38.487 0.135 0.000 1.641 353 N HN 0.671 nan 8.380 nan 0.000 0.511 354 G N 1.140 109.988 108.800 0.081 0.000 2.500 354 G HA2 0.747 4.707 3.960 -0.001 0.000 0.299 354 G HA3 0.747 4.707 3.960 -0.001 0.000 0.299 354 G C -2.053 172.774 174.900 -0.121 0.000 1.242 354 G CA -0.016 45.189 45.100 0.176 0.000 0.859 354 G HN 0.717 nan 8.290 nan 0.000 0.481 355 A N -1.513 121.205 122.820 -0.171 0.000 2.486 355 A HA 0.582 4.902 4.320 -0.001 0.000 0.300 355 A C -0.565 176.499 177.584 -0.866 0.000 1.048 355 A CA -0.082 51.617 52.037 -0.564 0.000 0.696 355 A CB 1.273 19.811 19.000 -0.770 0.000 1.278 355 A HN 1.991 nan 8.150 nan 0.000 0.405 356 C N 4.633 123.136 119.300 -1.330 0.000 2.416 356 C HA 0.618 5.078 4.460 -0.001 0.000 0.355 356 C C -0.567 174.068 174.990 -0.591 0.000 1.211 356 C CA -0.219 58.031 59.018 -1.280 0.000 1.699 356 C CB -2.164 24.808 27.740 -1.280 0.000 2.310 356 C HN 0.488 nan 8.230 nan 0.000 0.539 357 I N 7.394 127.725 120.570 -0.397 0.000 2.439 357 I HA 0.309 4.478 4.170 -0.001 0.000 0.285 357 I C 0.227 176.263 176.117 -0.135 0.000 1.021 357 I CA -0.045 61.129 61.300 -0.211 0.000 1.091 357 I CB 1.502 39.418 38.000 -0.140 0.000 1.242 357 I HN 0.607 nan 8.210 nan 0.000 0.439 358 N N 3.212 121.852 118.700 -0.100 0.000 2.276 358 N HA 0.047 4.786 4.740 -0.001 0.000 0.212 358 N C -0.327 175.187 175.510 0.006 0.000 1.127 358 N CA -0.125 52.899 53.050 -0.043 0.000 0.834 358 N CB 0.195 38.651 38.487 -0.052 0.000 1.014 358 N HN 0.482 nan 8.380 nan 0.000 0.491 359 D N 1.196 121.594 120.400 -0.003 0.000 2.478 359 D HA 0.015 4.655 4.640 -0.001 0.000 0.234 359 D C 0.756 177.067 176.300 0.019 0.000 1.154 359 D CA 0.910 54.910 54.000 0.000 0.000 0.874 359 D CB 1.200 41.994 40.800 -0.009 0.000 1.198 359 D HN 0.126 nan 8.370 nan 0.000 0.455 360 E N -0.245 119.930 120.200 -0.040 0.000 2.404 360 E HA 0.383 4.733 4.350 -0.001 0.000 0.264 360 E C -0.661 175.784 176.600 -0.258 0.000 0.946 360 E CA -1.024 55.282 56.400 -0.155 0.000 0.806 360 E CB 1.478 31.141 29.700 -0.062 0.000 1.334 360 E HN 0.053 nan 8.360 nan 0.000 0.429 361 V N 1.660 121.317 119.914 -0.428 0.000 2.439 361 V HA 0.119 4.238 4.120 -0.001 0.000 0.271 361 V C -0.129 175.876 176.094 -0.148 0.000 1.040 361 V CA -0.075 62.049 62.300 -0.294 0.000 1.002 361 V CB 0.502 32.131 31.823 -0.323 0.000 1.000 361 V HN 0.266 nan 8.190 nan 0.000 0.477 362 V N 5.497 125.351 119.914 -0.099 0.000 2.443 362 V HA 0.465 4.585 4.120 -0.001 0.000 0.293 362 V C 0.218 176.283 176.094 -0.048 0.000 1.021 362 V CA -0.905 61.358 62.300 -0.061 0.000 0.848 362 V CB 1.521 33.317 31.823 -0.045 0.000 0.998 362 V HN 0.965 nan 8.190 nan 0.000 0.424 363 N N 3.953 122.628 118.700 -0.041 0.000 2.727 363 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 363 N C 1.188 176.677 175.510 -0.036 0.000 1.048 363 N CA 1.522 54.552 53.050 -0.033 0.000 0.714 363 N CB -1.059 37.413 38.487 -0.026 0.000 0.959 363 N HN 1.598 nan 8.380 nan 0.000 0.544 364 G N -1.134 107.639 108.800 -0.046 0.000 2.184 364 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.264 364 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.264 364 G C 0.026 174.903 174.900 -0.038 0.000 0.975 364 G CA 1.266 46.340 45.100 -0.043 0.000 0.642 364 G HN 0.907 nan 8.290 nan 0.000 0.536 365 K N -1.294 119.083 120.400 -0.039 0.000 2.480 365 K HA 0.798 5.118 4.320 -0.001 0.000 0.258 365 K C -0.963 175.612 176.600 -0.041 0.000 0.990 365 K CA -1.130 55.146 56.287 -0.018 0.000 0.857 365 K CB 2.540 35.045 32.500 0.008 0.000 1.384 365 K HN 0.253 nan 8.250 nan 0.000 0.446 366 V N 2.053 121.960 119.914 -0.012 0.000 2.313 366 V HA 0.152 4.272 4.120 -0.001 0.000 0.278 366 V C -0.573 175.536 176.094 0.024 0.000 1.017 366 V CA -0.506 61.779 62.300 -0.024 0.000 0.823 366 V CB 0.779 32.590 31.823 -0.020 0.000 1.010 366 V HN 0.773 nan 8.190 nan 0.000 0.443 367 Q N 3.923 123.728 119.800 0.009 0.000 3.181 367 Q HA 0.133 4.472 4.340 -0.001 0.000 0.293 367 Q C 0.307 176.316 176.000 0.015 0.000 1.406 367 Q CA -0.253 55.562 55.803 0.021 0.000 1.026 367 Q CB -0.106 28.637 28.738 0.007 0.000 1.630 367 Q HN 0.838 nan 8.270 nan 0.000 0.553 368 D N 0.038 120.454 120.400 0.027 0.000 2.896 368 D HA -0.009 4.631 4.640 -0.001 0.000 0.240 368 D C -0.317 175.978 176.300 -0.008 0.000 1.193 368 D CA -0.218 53.788 54.000 0.009 0.000 0.983 368 D CB 0.472 41.284 40.800 0.019 0.000 1.074 368 D HN 0.228 nan 8.370 nan 0.000 0.496 369 D N 1.028 121.418 120.400 -0.017 0.000 2.182 369 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 369 D C 1.735 178.000 176.300 -0.058 0.000 0.986 369 D CA 0.835 54.809 54.000 -0.044 0.000 0.847 369 D CB 0.141 40.925 40.800 -0.027 0.000 0.942 369 D HN 0.387 nan 8.370 nan 0.000 0.467 370 R N 0.239 120.721 120.500 -0.029 0.000 2.148 370 R HA -0.037 4.302 4.340 -0.001 0.000 0.227 370 R C 2.320 178.626 176.300 0.010 0.000 1.103 370 R CA 0.781 56.877 56.100 -0.006 0.000 0.983 370 R CB -0.035 30.264 30.300 -0.002 0.000 0.874 370 R HN 0.061 nan 8.270 nan 0.000 0.451 371 R N 0.898 121.386 120.500 -0.020 0.000 2.073 371 R HA -0.011 4.329 4.340 -0.001 0.000 0.229 371 R C 1.943 178.209 176.300 -0.057 0.000 1.120 371 R CA 1.178 57.275 56.100 -0.005 0.000 0.967 371 R CB -0.165 30.128 30.300 -0.011 0.000 0.862 371 R HN 0.128 nan 8.270 nan 0.000 0.436 372 I N 0.402 120.849 120.570 -0.206 0.000 2.264 372 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 372 I C 2.475 178.254 176.117 -0.563 0.000 1.111 372 I CA 1.501 62.426 61.300 -0.626 0.000 1.382 372 I CB -0.411 37.177 38.000 -0.687 0.000 1.060 372 I HN 0.307 nan 8.210 nan 0.000 0.418 373 S N 0.238 115.794 115.700 -0.240 0.000 2.348 373 S HA -0.268 4.202 4.470 -0.001 0.000 0.221 373 S C 2.192 176.790 174.600 -0.004 0.000 1.033 373 S CA 1.359 59.489 58.200 -0.117 0.000 1.010 373 S CB -0.508 62.672 63.200 -0.034 0.000 0.891 373 S HN 0.482 nan 8.310 nan 0.000 0.442 374 Y N 1.690 121.991 120.300 0.001 0.000 2.081 374 Y HA -0.190 4.359 4.550 -0.001 0.000 0.280 374 Y C 2.301 178.363 175.900 0.270 0.000 1.163 374 Y CA 2.342 60.540 58.100 0.164 0.000 1.135 374 Y CB -0.476 38.059 38.460 0.125 0.000 0.970 374 Y HN 0.298 nan 8.280 nan 0.000 0.498 375 M N -0.239 119.561 119.600 0.334 0.000 2.086 375 M HA -0.277 4.203 4.480 -0.001 0.000 0.261 375 M C 2.452 178.904 176.300 0.253 0.000 1.067 375 M CA 2.162 57.674 55.300 0.354 0.000 1.116 375 M CB -0.593 32.190 32.600 0.305 0.000 1.348 375 M HN 0.409 nan 8.290 nan 0.000 0.407 376 Q N 0.720 120.546 119.800 0.044 0.000 2.112 376 Q HA -0.273 4.067 4.340 -0.001 0.000 0.206 376 Q C 1.863 177.874 176.000 0.018 0.000 0.987 376 Q CA 1.889 57.758 55.803 0.111 0.000 0.858 376 Q CB -0.080 28.622 28.738 -0.061 0.000 0.905 376 Q HN 0.583 nan 8.270 nan 0.000 0.420 377 Q N -1.101 118.672 119.800 -0.046 0.000 2.124 377 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 377 Q C 1.726 177.559 176.000 -0.279 0.000 0.977 377 Q CA 1.630 57.323 55.803 -0.183 0.000 0.850 377 Q CB 0.013 28.598 28.738 -0.254 0.000 0.901 377 Q HN 0.611 nan 8.270 nan 0.000 0.429 378 H N -0.375 118.640 119.070 -0.092 0.000 2.482 378 H HA 0.049 4.604 4.556 -0.001 0.000 0.286 378 H C 1.738 177.083 175.328 0.029 0.000 1.017 378 H CA 0.683 56.720 56.048 -0.018 0.000 1.322 378 H CB 0.193 29.996 29.762 0.068 0.000 1.426 378 H HN 0.100 nan 8.280 nan 0.000 0.546 379 L N -0.366 120.924 121.223 0.111 0.000 2.217 379 L HA -0.109 4.231 4.340 -0.001 0.000 0.211 379 L C 1.959 178.888 176.870 0.098 0.000 1.107 379 L CA 0.407 55.327 54.840 0.133 0.000 0.783 379 L CB -0.158 42.017 42.059 0.193 0.000 0.919 379 L HN 0.188 nan 8.230 nan 0.000 0.442 380 V N -0.564 119.252 119.914 -0.163 0.000 2.295 380 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 380 V C 2.537 178.520 176.094 -0.185 0.000 1.049 380 V CA 1.468 63.496 62.300 -0.454 0.000 1.024 380 V CB -0.498 30.969 31.823 -0.594 0.000 0.648 380 V HN 0.478 nan 8.190 nan 0.000 0.447 381 Q N -0.321 119.412 119.800 -0.111 0.000 2.181 381 Q HA -0.131 4.208 4.340 -0.001 0.000 0.205 381 Q C 2.330 178.383 176.000 0.087 0.000 0.980 381 Q CA 1.444 57.236 55.803 -0.019 0.000 0.862 381 Q CB -0.710 27.999 28.738 -0.047 0.000 0.905 381 Q HN 0.587 nan 8.270 nan 0.000 0.429 382 V N 0.741 120.722 119.914 0.112 0.000 2.323 382 V HA -0.230 3.889 4.120 -0.001 0.000 0.244 382 V C 2.439 178.577 176.094 0.073 0.000 1.041 382 V CA 1.845 64.243 62.300 0.164 0.000 1.025 382 V CB -0.821 31.178 31.823 0.294 0.000 0.656 382 V HN 0.461 nan 8.190 nan 0.000 0.451 383 H N 0.904 119.890 119.070 -0.139 0.000 2.352 383 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 383 H C 2.522 177.844 175.328 -0.009 0.000 1.097 383 H CA 2.354 58.192 56.048 -0.349 0.000 1.311 383 H CB 0.006 29.453 29.762 -0.524 0.000 1.377 383 H HN 0.292 nan 8.280 nan 0.000 0.504 384 R N 0.022 120.614 120.500 0.153 0.000 2.083 384 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 384 R C 2.645 179.082 176.300 0.229 0.000 1.137 384 R CA 2.454 58.674 56.100 0.200 0.000 0.951 384 R CB -0.300 30.063 30.300 0.106 0.000 0.851 384 R HN 0.543 nan 8.270 nan 0.000 0.434 385 T N -1.154 113.521 114.554 0.203 0.000 2.821 385 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 385 T C 2.014 176.683 174.700 -0.052 0.000 1.046 385 T CA 1.287 63.435 62.100 0.080 0.000 1.139 385 T CB -0.388 68.455 68.868 -0.042 0.000 0.871 385 T HN 0.210 nan 8.240 nan 0.000 0.454 386 I N 1.135 121.658 120.570 -0.078 0.000 2.208 386 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 386 I C 2.501 178.413 176.117 -0.342 0.000 1.097 386 I CA 1.656 62.848 61.300 -0.180 0.000 1.363 386 I CB -0.423 37.458 38.000 -0.199 0.000 1.051 386 I HN 0.293 nan 8.210 nan 0.000 0.413 387 H N -0.203 118.733 119.070 -0.224 0.000 2.547 387 H HA -0.060 4.496 4.556 -0.001 0.000 0.272 387 H C 1.233 176.538 175.328 -0.039 0.000 0.989 387 H CA 0.686 56.644 56.048 -0.151 0.000 1.214 387 H CB -0.219 29.429 29.762 -0.189 0.000 1.389 387 H HN 0.207 nan 8.280 nan 0.000 0.577 388 D N -0.678 119.738 120.400 0.027 0.000 2.349 388 D HA 0.071 4.711 4.640 -0.001 0.000 0.224 388 D C 1.435 177.695 176.300 -0.066 0.000 1.029 388 D CA 0.866 54.895 54.000 0.049 0.000 0.879 388 D CB 0.114 41.038 40.800 0.207 0.000 0.906 388 D HN 0.554 nan 8.370 nan 0.000 0.528 389 G N 0.543 109.249 108.800 -0.157 0.000 2.141 389 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.242 389 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.242 389 G C 0.267 174.971 174.900 -0.327 0.000 0.982 389 G CA -0.148 44.829 45.100 -0.206 0.000 0.662 389 G HN 0.310 nan 8.290 nan 0.000 0.527 390 L N 0.792 121.832 121.223 -0.305 0.000 2.371 390 L HA 0.391 4.731 4.340 -0.001 0.000 0.272 390 L C 0.609 177.316 176.870 -0.272 0.000 1.124 390 L CA -0.990 53.630 54.840 -0.366 0.000 0.816 390 L CB 0.614 42.468 42.059 -0.341 0.000 1.129 390 L HN 0.060 nan 8.230 nan 0.000 0.448 391 H N 2.689 121.701 119.070 -0.097 0.000 2.799 391 H HA 0.187 4.743 4.556 -0.001 0.000 0.225 391 H C -0.455 174.816 175.328 -0.094 0.000 1.904 391 H CA -0.172 55.829 56.048 -0.078 0.000 1.344 391 H CB -0.226 29.502 29.762 -0.057 0.000 1.744 391 H HN 0.143 nan 8.280 nan 0.000 0.542 392 V N 2.971 122.901 119.914 0.026 0.000 2.406 392 V HA 0.095 4.215 4.120 -0.001 0.000 0.272 392 V C 1.109 177.204 176.094 0.003 0.000 1.043 392 V CA -0.438 61.865 62.300 0.006 0.000 0.915 392 V CB 1.743 33.612 31.823 0.076 0.000 0.988 392 V HN 0.385 nan 8.190 nan 0.000 0.466 393 K N 2.929 123.123 120.400 -0.344 0.000 2.370 393 K HA 0.404 4.724 4.320 -0.001 0.000 0.194 393 K C 0.645 176.708 176.600 -0.895 0.000 1.070 393 K CA 0.682 56.603 56.287 -0.610 0.000 0.998 393 K CB 1.364 33.178 32.500 -1.144 0.000 0.911 393 K HN 0.832 nan 8.250 nan 0.000 0.533 394 G N -0.332 107.955 108.800 -0.856 0.000 2.488 394 G HA2 0.401 4.361 3.960 -0.001 0.000 0.301 394 G HA3 0.401 4.361 3.960 -0.001 0.000 0.301 394 G C -2.198 172.516 174.900 -0.310 0.000 1.339 394 G CA -0.606 43.819 45.100 -1.126 0.000 0.803 394 G HN -0.018 nan 8.290 nan 0.000 0.482 395 Y N -0.230 119.877 120.300 -0.320 0.000 2.399 395 Y HA 0.733 5.282 4.550 -0.001 0.000 0.327 395 Y C -1.149 174.849 175.900 0.164 0.000 1.111 395 Y CA -0.913 57.230 58.100 0.071 0.000 1.047 395 Y CB 1.957 40.583 38.460 0.277 0.000 1.259 395 Y HN 0.556 nan 8.280 nan 0.000 0.434 396 M N 5.837 125.257 119.600 -0.300 0.000 2.181 396 M HA 0.665 5.145 4.480 -0.001 0.000 0.323 396 M C -0.413 175.674 176.300 -0.355 0.000 1.004 396 M CA -0.610 54.588 55.300 -0.169 0.000 0.941 396 M CB 1.906 34.428 32.600 -0.129 0.000 1.579 396 M HN 0.784 nan 8.290 nan 0.000 0.427 397 A N 3.596 126.335 122.820 -0.134 0.000 2.454 397 A HA 0.112 4.431 4.320 -0.001 0.000 0.260 397 A C -0.777 176.826 177.584 0.031 0.000 1.106 397 A CA -0.300 51.675 52.037 -0.105 0.000 0.780 397 A CB 0.173 19.090 19.000 -0.139 0.000 1.044 397 A HN 0.961 nan 8.150 nan 0.000 0.498 398 W N 3.589 124.884 121.300 -0.008 0.000 2.430 398 W HA 0.436 5.095 4.660 -0.001 0.000 0.380 398 W C -0.418 176.200 176.519 0.164 0.000 1.045 398 W CA 0.411 57.809 57.345 0.088 0.000 1.547 398 W CB 0.266 29.812 29.460 0.143 0.000 1.554 398 W HN 0.817 nan 8.180 nan 0.000 0.378 399 S N 4.503 119.898 115.700 -0.509 0.000 2.717 399 S HA -0.205 4.265 4.470 -0.001 0.000 0.819 399 S C 0.186 174.616 174.600 -0.284 0.000 0.709 399 S CA -0.363 57.390 58.200 -0.746 0.000 1.600 399 S CB -0.946 61.822 63.200 -0.720 0.000 1.144 399 S HN 0.583 nan 8.310 nan 0.000 0.471 400 L N 5.334 126.426 121.223 -0.218 0.000 2.042 400 L HA 0.312 4.651 4.340 -0.001 0.000 0.210 400 L C 0.359 177.200 176.870 -0.049 0.000 1.076 400 L CA 2.161 56.979 54.840 -0.035 0.000 0.749 400 L CB -0.051 42.035 42.059 0.045 0.000 0.893 400 L HN 0.678 nan 8.230 nan 0.000 0.432 401 L N -0.531 120.627 121.223 -0.108 0.000 2.401 401 L HA 0.356 4.696 4.340 -0.001 0.000 0.266 401 L C -0.790 176.053 176.870 -0.045 0.000 0.991 401 L CA -1.177 53.622 54.840 -0.067 0.000 0.818 401 L CB 1.578 43.613 42.059 -0.040 0.000 1.321 401 L HN -0.195 nan 8.230 nan 0.000 0.413 402 D N 2.205 122.601 120.400 -0.008 0.000 2.488 402 D HA 0.172 4.811 4.640 -0.001 0.000 0.238 402 D C -0.431 176.070 176.300 0.334 0.000 1.138 402 D CA 0.666 54.746 54.000 0.132 0.000 0.873 402 D CB 0.598 41.431 40.800 0.055 0.000 1.183 402 D HN 0.648 nan 8.370 nan 0.000 0.458 403 N N -0.269 118.638 118.700 0.345 0.000 3.439 403 N HA 0.279 5.019 4.740 -0.001 0.000 0.313 403 N C -1.388 174.140 175.510 0.030 0.000 1.598 403 N CA -0.907 52.317 53.050 0.290 0.000 0.830 403 N CB 0.222 38.753 38.487 0.073 0.000 1.849 403 N HN 0.186 nan 8.380 nan 0.000 0.598 404 F N 0.979 120.698 119.950 -0.384 0.000 2.439 404 F HA 0.333 4.859 4.527 -0.001 0.000 0.356 404 F C 0.560 175.910 175.800 -0.750 0.000 1.161 404 F CA -0.531 56.930 58.000 -0.897 0.000 1.151 404 F CB 0.402 38.865 39.000 -0.894 0.000 1.222 404 F HN 0.623 nan 8.300 nan 0.000 0.558 405 E N 7.097 126.735 120.200 -0.936 0.000 2.392 405 E HA 0.160 4.510 4.350 -0.001 0.000 0.307 405 E C -0.095 176.134 176.600 -0.618 0.000 1.505 405 E CA -0.029 55.994 56.400 -0.628 0.000 1.716 405 E CB -0.584 29.028 29.700 -0.146 0.000 1.450 405 E HN 0.731 nan 8.360 nan 0.000 0.484 406 W N 0.642 121.377 121.300 -0.942 0.000 2.259 406 W HA -0.475 4.185 4.660 -0.001 0.000 0.293 406 W C 1.781 178.148 176.519 -0.254 0.000 1.351 406 W CA 0.866 57.792 57.345 -0.698 0.000 1.295 406 W CB -1.669 27.597 29.460 -0.323 0.000 0.892 406 W HN 0.316 nan 8.180 nan 0.000 0.520 407 A N 0.217 123.393 122.820 0.594 0.000 2.172 407 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 407 A C 1.596 179.367 177.584 0.312 0.000 1.154 407 A CA 1.857 54.224 52.037 0.550 0.000 0.701 407 A CB -0.556 18.832 19.000 0.648 0.000 0.789 407 A HN 0.470 nan 8.150 nan 0.000 0.465 408 E N -0.529 119.767 120.200 0.161 0.000 2.371 408 E HA 0.182 4.532 4.350 -0.001 0.000 0.194 408 E C 1.540 178.167 176.600 0.045 0.000 1.012 408 E CA 0.658 57.111 56.400 0.088 0.000 0.860 408 E CB -0.522 29.192 29.700 0.022 0.000 0.811 408 E HN 0.646 nan 8.360 nan 0.000 0.502 409 G N 1.165 109.828 108.800 -0.228 0.000 2.566 409 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.280 409 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.280 409 G C 0.377 174.962 174.900 -0.525 0.000 1.225 409 G CA 0.429 45.293 45.100 -0.393 0.000 0.966 409 G HN 0.294 nan 8.290 nan 0.000 0.560 410 Y N 1.284 121.555 120.300 -0.048 0.000 2.490 410 Y HA 0.168 4.717 4.550 -0.001 0.000 0.281 410 Y C 2.538 178.431 175.900 -0.013 0.000 1.174 410 Y CA 0.731 58.722 58.100 -0.181 0.000 1.295 410 Y CB -0.145 38.018 38.460 -0.496 0.000 1.062 410 Y HN 0.427 nan 8.280 nan 0.000 0.522 411 N N 0.032 118.799 118.700 0.112 0.000 2.166 411 N HA -0.085 4.655 4.740 -0.001 0.000 0.186 411 N C 0.122 175.637 175.510 0.009 0.000 1.019 411 N CA 1.081 54.172 53.050 0.068 0.000 0.856 411 N CB 0.022 38.469 38.487 -0.067 0.000 0.993 411 N HN -0.005 nan 8.380 nan 0.000 0.426 412 M N 1.396 120.990 119.600 -0.009 0.000 2.047 412 M HA 0.267 4.747 4.480 -0.001 0.000 0.342 412 M C -0.623 175.714 176.300 0.061 0.000 1.058 412 M CA -0.091 55.188 55.300 -0.036 0.000 0.991 412 M CB 1.085 33.663 32.600 -0.036 0.000 1.474 412 M HN -0.079 nan 8.290 nan 0.000 0.419 413 R N 2.055 122.551 120.500 -0.007 0.000 2.254 413 R HA 0.386 4.726 4.340 -0.001 0.000 0.318 413 R C -0.187 176.077 176.300 -0.059 0.000 1.031 413 R CA -0.078 56.059 56.100 0.062 0.000 0.905 413 R CB 0.975 31.313 30.300 0.064 0.000 1.050 413 R HN 0.530 nan 8.270 nan 0.000 0.456 414 F N 0.128 120.092 119.950 0.024 0.000 2.706 414 F HA 0.247 4.773 4.527 -0.001 0.000 0.313 414 F C 1.447 177.229 175.800 -0.030 0.000 1.096 414 F CA -0.330 57.691 58.000 0.035 0.000 1.219 414 F CB 1.027 40.142 39.000 0.191 0.000 1.051 414 F HN 0.631 nan 8.300 nan 0.000 0.568 415 G N 0.046 108.911 108.800 0.108 0.000 2.476 415 G HA2 0.295 4.254 3.960 -0.001 0.000 0.269 415 G HA3 0.295 4.254 3.960 -0.001 0.000 0.269 415 G C 0.670 175.595 174.900 0.043 0.000 1.195 415 G CA -0.431 44.684 45.100 0.025 0.000 0.843 415 G HN 0.127 nan 8.290 nan 0.000 0.545 416 M N 0.323 119.951 119.600 0.048 0.000 2.541 416 M HA 0.256 4.735 4.480 -0.001 0.000 0.252 416 M C 0.080 176.438 176.300 0.096 0.000 1.125 416 M CA 0.844 56.206 55.300 0.104 0.000 1.091 416 M CB 0.140 32.828 32.600 0.147 0.000 1.420 416 M HN 0.257 nan 8.290 nan 0.000 0.486 417 I N -0.099 120.490 120.570 0.031 0.000 2.410 417 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 417 I C 0.137 176.228 176.117 -0.044 0.000 1.009 417 I CA -0.783 60.492 61.300 -0.042 0.000 1.111 417 I CB 1.130 39.073 38.000 -0.095 0.000 1.262 417 I HN 0.052 nan 8.210 nan 0.000 0.443 418 H N 6.522 125.534 119.070 -0.097 0.000 2.964 418 H HA 0.223 4.778 4.556 -0.001 0.000 0.328 418 H C -1.263 173.949 175.328 -0.194 0.000 1.030 418 H CA 0.302 56.280 56.048 -0.117 0.000 1.445 418 H CB 1.084 30.789 29.762 -0.094 0.000 1.449 418 H HN 0.275 nan 8.280 nan 0.000 0.581 419 V N 6.269 125.663 119.914 -0.867 0.000 2.444 419 V HA 0.004 4.124 4.120 -0.001 0.000 0.294 419 V C 0.112 175.511 176.094 -1.159 0.000 1.022 419 V CA -0.915 60.885 62.300 -0.833 0.000 0.850 419 V CB 1.597 32.937 31.823 -0.805 0.000 0.992 419 V HN 0.755 nan 8.190 nan 0.000 0.426 420 D N 3.977 124.023 120.400 -0.589 0.000 2.374 420 D HA 0.197 4.837 4.640 -0.001 0.000 0.240 420 D C 0.697 176.760 176.300 -0.395 0.000 1.229 420 D CA -0.199 53.592 54.000 -0.349 0.000 0.895 420 D CB 0.744 41.517 40.800 -0.045 0.000 1.046 420 D HN 0.388 nan 8.370 nan 0.000 0.498 421 F N 2.491 122.365 119.950 -0.128 0.000 2.494 421 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 421 F C 2.309 178.032 175.800 -0.127 0.000 1.106 421 F CA 0.400 58.292 58.000 -0.180 0.000 1.452 421 F CB -0.157 38.650 39.000 -0.323 0.000 1.085 421 F HN 0.292 nan 8.300 nan 0.000 0.569 422 R N -0.330 120.190 120.500 0.034 0.000 2.073 422 R HA -0.081 4.259 4.340 -0.001 0.000 0.229 422 R C 2.024 178.319 176.300 -0.008 0.000 1.120 422 R CA 1.937 58.047 56.100 0.018 0.000 0.967 422 R CB -0.654 29.659 30.300 0.021 0.000 0.862 422 R HN 0.381 nan 8.270 nan 0.000 0.436 423 T N -3.514 111.020 114.554 -0.034 0.000 2.971 423 T HA 0.087 4.436 4.350 -0.001 0.000 0.252 423 T C 0.659 175.327 174.700 -0.053 0.000 1.022 423 T CA -0.357 61.721 62.100 -0.037 0.000 0.980 423 T CB 0.665 69.511 68.868 -0.035 0.000 1.044 423 T HN -0.016 nan 8.240 nan 0.000 0.501 424 Q N 0.075 119.824 119.800 -0.084 0.000 2.348 424 Q HA -0.135 4.205 4.340 -0.001 0.000 0.221 424 Q C 0.052 175.982 176.000 -0.116 0.000 0.735 424 Q CA 0.515 56.255 55.803 -0.105 0.000 1.351 424 Q CB -2.635 26.076 28.738 -0.045 0.000 1.640 424 Q HN 0.594 nan 8.270 nan 0.000 0.667 425 V N 1.787 121.638 119.914 -0.105 0.000 2.599 425 V HA 0.018 4.138 4.120 -0.001 0.000 0.300 425 V C 0.957 176.988 176.094 -0.105 0.000 1.034 425 V CA 0.489 62.738 62.300 -0.084 0.000 1.115 425 V CB 0.643 32.435 31.823 -0.051 0.000 0.934 425 V HN 0.106 nan 8.190 nan 0.000 0.485 426 R N 2.927 123.370 120.500 -0.095 0.000 2.265 426 R HA 0.535 4.875 4.340 -0.001 0.000 0.319 426 R C -0.216 176.040 176.300 -0.073 0.000 1.006 426 R CA -0.061 55.976 56.100 -0.105 0.000 0.880 426 R CB 1.195 31.425 30.300 -0.117 0.000 1.077 426 R HN 0.787 nan 8.270 nan 0.000 0.454 427 T N 5.937 120.470 114.554 -0.034 0.000 2.934 427 T HA 0.320 4.670 4.350 -0.001 0.000 0.328 427 T C -2.571 172.082 174.700 -0.078 0.000 1.068 427 T CA -1.772 60.306 62.100 -0.036 0.000 1.018 427 T CB 1.493 70.364 68.868 0.004 0.000 1.009 427 T HN 0.272 nan 8.240 nan 0.000 0.471 428 P HA 0.098 nan 4.420 nan 0.000 0.260 428 P C 0.084 177.302 177.300 -0.136 0.000 1.185 428 P CA -0.077 62.744 63.100 -0.465 0.000 0.763 428 P CB 0.461 31.409 31.700 -1.252 0.000 0.776 429 K N 2.521 122.912 120.400 -0.015 0.000 2.118 429 K HA 0.090 4.410 4.320 -0.001 0.000 0.240 429 K C 1.462 178.200 176.600 0.230 0.000 1.035 429 K CA -0.454 55.898 56.287 0.109 0.000 0.899 429 K CB 0.366 32.929 32.500 0.104 0.000 1.085 429 K HN 0.367 nan 8.250 nan 0.000 0.498 430 E N 0.546 120.893 120.200 0.245 0.000 2.268 430 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 430 E C 1.857 178.668 176.600 0.351 0.000 0.995 430 E CA 1.296 57.897 56.400 0.335 0.000 0.836 430 E CB -0.186 29.633 29.700 0.198 0.000 0.763 430 E HN 0.635 nan 8.360 nan 0.000 0.491 431 S N 0.002 115.861 115.700 0.266 0.000 2.402 431 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 431 S C 2.084 176.919 174.600 0.391 0.000 1.021 431 S CA 0.704 59.094 58.200 0.317 0.000 0.974 431 S CB -0.632 62.682 63.200 0.190 0.000 0.800 431 S HN 0.349 nan 8.310 nan 0.000 0.484 432 Y N 1.951 122.313 120.300 0.103 0.000 2.097 432 Y HA -0.219 4.330 4.550 -0.001 0.000 0.282 432 Y C 1.998 177.852 175.900 -0.078 0.000 1.152 432 Y CA 1.663 59.731 58.100 -0.054 0.000 1.136 432 Y CB -0.709 37.553 38.460 -0.331 0.000 0.975 432 Y HN 0.228 nan 8.280 nan 0.000 0.498 433 Y N -1.973 118.535 120.300 0.347 0.000 2.373 433 Y HA -0.175 4.374 4.550 -0.001 0.000 0.293 433 Y C 2.205 178.146 175.900 0.069 0.000 1.129 433 Y CA 1.192 59.397 58.100 0.175 0.000 1.226 433 Y CB -1.093 37.497 38.460 0.215 0.000 1.000 433 Y HN 0.413 nan 8.280 nan 0.000 0.549 434 W N -0.608 120.784 121.300 0.153 0.000 2.379 434 W HA -0.265 4.394 4.660 -0.001 0.000 0.307 434 W C 2.218 178.746 176.519 0.015 0.000 1.200 434 W CA 1.545 58.932 57.345 0.072 0.000 1.297 434 W CB -0.938 28.579 29.460 0.094 0.000 1.140 434 W HN 0.133 nan 8.180 nan 0.000 0.507 435 Y N 1.653 121.816 120.300 -0.227 0.000 2.224 435 Y HA -0.165 4.384 4.550 -0.001 0.000 0.289 435 Y C 2.809 178.344 175.900 -0.608 0.000 1.146 435 Y CA 2.413 60.202 58.100 -0.519 0.000 1.182 435 Y CB -0.979 37.399 38.460 -0.135 0.000 0.983 435 Y HN -0.020 nan 8.280 nan 0.000 0.524 436 R N 0.359 120.579 120.500 -0.466 0.000 2.096 436 R HA -0.242 4.097 4.340 -0.001 0.000 0.240 436 R C 2.114 178.101 176.300 -0.522 0.000 1.139 436 R CA 1.922 57.712 56.100 -0.517 0.000 0.952 436 R CB -0.585 29.485 30.300 -0.382 0.000 0.854 436 R HN 0.465 nan 8.270 nan 0.000 0.436 437 N N -0.223 118.188 118.700 -0.482 0.000 2.069 437 N HA -0.154 4.586 4.740 -0.001 0.000 0.191 437 N C 1.851 176.916 175.510 -0.742 0.000 1.031 437 N CA 1.780 54.514 53.050 -0.526 0.000 0.852 437 N CB 0.033 38.249 38.487 -0.452 0.000 1.018 437 N HN 0.077 nan 8.380 nan 0.000 0.423 438 V N 1.477 120.822 119.914 -0.947 0.000 2.261 438 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 438 V C 2.554 177.926 176.094 -1.203 0.000 1.047 438 V CA 1.799 63.458 62.300 -1.068 0.000 1.015 438 V CB -0.737 30.345 31.823 -1.236 0.000 0.642 438 V HN 0.305 nan 8.190 nan 0.000 0.446 439 V N -1.922 117.150 119.914 -1.403 0.000 2.667 439 V HA -0.115 4.004 4.120 -0.001 0.000 0.252 439 V C 2.145 177.792 176.094 -0.745 0.000 1.065 439 V CA 2.184 63.573 62.300 -1.518 0.000 1.083 439 V CB -0.462 30.556 31.823 -1.342 0.000 0.692 439 V HN 0.477 nan 8.190 nan 0.000 0.468 440 S N 1.424 116.771 115.700 -0.587 0.000 2.377 440 S HA -0.045 4.424 4.470 -0.001 0.000 0.223 440 S C 1.851 176.269 174.600 -0.304 0.000 1.030 440 S CA 1.422 59.412 58.200 -0.350 0.000 0.970 440 S CB -0.514 62.508 63.200 -0.297 0.000 0.830 440 S HN 0.663 nan 8.310 nan 0.000 0.473 441 N N 1.672 120.086 118.700 -0.476 0.000 2.331 441 N HA -0.014 4.725 4.740 -0.001 0.000 0.180 441 N C 0.617 175.943 175.510 -0.307 0.000 1.019 441 N CA 0.364 53.096 53.050 -0.529 0.000 0.881 441 N CB -0.563 37.179 38.487 -1.242 0.000 0.972 441 N HN 0.531 nan 8.380 nan 0.000 0.435 442 N N -0.494 118.031 118.700 -0.293 0.000 2.782 442 N HA -0.142 4.598 4.740 -0.001 0.000 0.251 442 N C -1.269 174.470 175.510 0.382 0.000 1.101 442 N CA 0.408 53.522 53.050 0.107 0.000 0.764 442 N CB -0.820 37.855 38.487 0.314 0.000 1.122 442 N HN 0.408 nan 8.380 nan 0.000 0.561 443 W N -0.236 121.133 121.300 0.116 0.000 3.107 443 W HA 0.654 5.314 4.660 -0.001 0.000 0.331 443 W C -1.305 175.290 176.519 0.126 0.000 1.204 443 W CA -1.021 56.470 57.345 0.244 0.000 1.184 443 W CB 0.397 29.954 29.460 0.162 0.000 1.421 443 W HN -0.069 nan 8.180 nan 0.000 0.544 444 L N 1.881 123.434 121.223 0.550 0.000 2.331 444 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 444 L C -0.506 176.704 176.870 0.567 0.000 1.022 444 L CA -0.358 54.720 54.840 0.396 0.000 0.812 444 L CB 1.879 44.194 42.059 0.426 0.000 1.257 444 L HN 0.571 nan 8.230 nan 0.000 0.435 445 E N 1.983 122.452 120.200 0.449 0.000 2.218 445 E HA 0.412 4.762 4.350 -0.001 0.000 0.263 445 E C -1.330 175.490 176.600 0.367 0.000 0.879 445 E CA -0.652 55.994 56.400 0.409 0.000 0.762 445 E CB 1.267 31.182 29.700 0.359 0.000 1.166 445 E HN 0.753 nan 8.360 nan 0.000 0.415 446 T N 2.367 117.153 114.554 0.387 0.000 2.806 446 T HA 0.570 4.920 4.350 -0.001 0.000 0.290 446 T C 0.063 174.869 174.700 0.176 0.000 0.966 446 T CA -0.764 61.503 62.100 0.277 0.000 1.060 446 T CB 1.125 70.174 68.868 0.302 0.000 0.927 446 T HN 0.411 nan 8.240 nan 0.000 0.485 447 R N 1.312 121.894 120.500 0.136 0.000 2.837 447 R HA 0.585 4.924 4.340 -0.001 0.000 0.271 447 R C -0.143 176.199 176.300 0.070 0.000 0.993 447 R CA -1.196 54.960 56.100 0.094 0.000 0.931 447 R CB 1.912 32.270 30.300 0.096 0.000 1.206 447 R HN 0.430 nan 8.270 nan 0.000 0.474 448 R N 0.000 120.530 120.500 0.050 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 448 R CA 0.000 56.122 56.100 0.037 0.000 0.921 448 R CB 0.000 30.316 30.300 0.027 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535