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 3en0_1_B DATA FIRST_RESID 5 DATA SEQUENCE SQPAILIIGG AEDKVHGREI LQTFWSRSGG NDAIIGIIPS ASREPLLIGE DATA SEQUENCE RYQTIFSDMG VKELKVLDIR DRAQGDDSGY RLFVEQCTGI FMTGGDQLRL DATA SEQUENCE CGLLADTPLM DRIRQRVHNG EISLAGTSAG AAVMGHHMIA GGSSGEWPNR DATA SEQUENCE ALVDMAVGLG IVPEIVVDQH FHNRNRMARL LSAISTHPEL LGLGIDEDTC DATA SEQUENCE AMFERDGSVK VIGQGTVSFV DARDMSYTNA ALVGANAPLS LHNLRLNILV DATA SEQUENCE HGEVYHQVKQ RAFPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.555 174.600 -0.074 0.000 1.055 5 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 5 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 6 Q N 2.322 122.095 119.800 -0.045 0.000 2.330 6 Q HA 0.206 4.546 4.340 -0.000 0.000 0.279 6 Q C -2.614 173.368 176.000 -0.029 0.000 1.024 6 Q CA -0.835 54.946 55.803 -0.036 0.000 0.900 6 Q CB -0.040 28.686 28.738 -0.020 0.000 1.221 6 Q HN 0.177 nan 8.270 nan 0.000 0.396 7 P HA 0.071 nan 4.420 nan 0.000 0.267 7 P C -1.248 176.064 177.300 0.020 0.000 1.200 7 P CA 0.318 63.408 63.100 -0.017 0.000 0.772 7 P CB 0.732 32.418 31.700 -0.023 0.000 0.855 8 A N 2.669 125.522 122.820 0.054 0.000 2.593 8 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 8 A C -1.352 176.307 177.584 0.125 0.000 1.126 8 A CA -0.619 51.475 52.037 0.094 0.000 0.695 8 A CB 0.979 20.042 19.000 0.105 0.000 1.290 8 A HN 0.403 nan 8.150 nan 0.000 0.414 9 I N 0.815 121.472 120.570 0.145 0.000 2.355 9 I HA 0.349 4.518 4.170 -0.000 0.000 0.288 9 I C -1.333 174.880 176.117 0.160 0.000 0.999 9 I CA -0.429 60.940 61.300 0.115 0.000 1.163 9 I CB 1.434 39.454 38.000 0.032 0.000 1.316 9 I HN 0.367 nan 8.210 nan 0.000 0.454 10 L N 7.863 129.158 121.223 0.121 0.000 2.280 10 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 10 L C -0.215 176.671 176.870 0.026 0.000 1.023 10 L CA -0.022 54.891 54.840 0.122 0.000 0.819 10 L CB 1.017 43.174 42.059 0.163 0.000 1.212 10 L HN 0.422 nan 8.230 nan 0.000 0.420 11 I N 5.198 125.804 120.570 0.060 0.000 2.330 11 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 11 I C -0.392 175.722 176.117 -0.005 0.000 1.025 11 I CA -0.288 61.005 61.300 -0.012 0.000 1.197 11 I CB 0.770 38.770 38.000 0.001 0.000 1.358 11 I HN 0.447 nan 8.210 nan 0.000 0.467 12 I N 4.580 125.124 120.570 -0.043 0.000 2.404 12 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 12 I C 1.324 177.410 176.117 -0.052 0.000 0.992 12 I CA -0.311 60.979 61.300 -0.015 0.000 1.149 12 I CB 1.940 39.949 38.000 0.016 0.000 1.315 12 I HN 0.647 nan 8.210 nan 0.000 0.446 13 G N 3.876 112.642 108.800 -0.056 0.000 3.061 13 G HA2 0.429 4.388 3.960 -0.000 0.000 0.208 13 G HA3 0.429 4.388 3.960 -0.000 0.000 0.208 13 G C 0.693 175.409 174.900 -0.307 0.000 1.175 13 G CA 0.423 45.453 45.100 -0.115 0.000 0.812 13 G HN 1.079 nan 8.290 nan 0.000 0.523 14 G N -1.928 106.727 108.800 -0.242 0.000 2.699 14 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 14 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 14 G C 0.542 175.320 174.900 -0.204 0.000 1.301 14 G CA 0.406 45.305 45.100 -0.335 0.000 0.816 14 G HN 1.872 nan 8.290 nan 0.000 0.595 15 A N -0.709 122.105 122.820 -0.010 0.000 2.704 15 A HA 0.048 4.367 4.320 -0.000 0.000 0.299 15 A C 1.063 178.674 177.584 0.046 0.000 1.507 15 A CA 2.768 54.841 52.037 0.060 0.000 0.776 15 A CB -1.545 17.509 19.000 0.091 0.000 1.027 15 A HN 2.413 nan 8.150 nan 0.000 0.475 16 E N 0.414 120.656 120.200 0.071 0.000 2.392 16 E HA 0.316 4.666 4.350 -0.000 0.000 0.259 16 E C -0.113 176.524 176.600 0.062 0.000 1.108 16 E CA -0.127 56.322 56.400 0.082 0.000 0.916 16 E CB 0.451 30.230 29.700 0.132 0.000 0.989 16 E HN 0.479 nan 8.360 nan 0.000 0.432 17 D N 1.139 121.574 120.400 0.059 0.000 2.401 17 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 17 D C -0.165 176.121 176.300 -0.025 0.000 1.192 17 D CA 0.229 54.248 54.000 0.031 0.000 0.885 17 D CB 0.486 41.329 40.800 0.071 0.000 1.147 17 D HN 0.386 nan 8.370 nan 0.000 0.478 18 K N 2.543 122.885 120.400 -0.097 0.000 2.413 18 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 18 K C 0.971 177.442 176.600 -0.215 0.000 1.041 18 K CA 0.111 56.294 56.287 -0.175 0.000 1.082 18 K CB 0.927 33.289 32.500 -0.229 0.000 0.871 18 K HN 0.415 nan 8.250 nan 0.000 0.535 19 V N -4.002 115.761 119.914 -0.251 0.000 3.350 19 V HA 0.217 4.337 4.120 -0.000 0.000 0.246 19 V C 1.093 176.946 176.094 -0.402 0.000 1.363 19 V CA 0.091 62.164 62.300 -0.379 0.000 1.162 19 V CB -0.115 31.386 31.823 -0.537 0.000 0.947 19 V HN 0.049 nan 8.190 nan 0.000 0.454 20 H N 1.430 120.471 119.070 -0.048 0.000 4.026 20 H HA 0.629 5.185 4.556 -0.000 0.000 0.141 20 H C 2.105 177.409 175.328 -0.040 0.000 1.513 20 H CA 0.587 56.611 56.048 -0.040 0.000 1.514 20 H CB -0.328 29.416 29.762 -0.029 0.000 1.208 20 H HN 0.247 nan 8.280 nan 0.000 0.549 21 G N -0.203 108.674 108.800 0.129 0.000 2.471 21 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 21 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 21 G C 0.121 175.041 174.900 0.032 0.000 1.125 21 G CA 0.427 45.558 45.100 0.052 0.000 0.775 21 G HN 0.435 nan 8.290 nan 0.000 0.548 22 R N -0.245 120.278 120.500 0.038 0.000 3.322 22 R HA -0.213 4.126 4.340 -0.000 0.000 0.253 22 R C 1.192 177.539 176.300 0.080 0.000 0.987 22 R CA 0.770 56.889 56.100 0.032 0.000 0.666 22 R CB -1.677 28.607 30.300 -0.027 0.000 1.072 22 R HN 0.633 nan 8.270 nan 0.000 0.447 23 E N 0.962 121.219 120.200 0.095 0.000 2.085 23 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 23 E C 1.702 178.413 176.600 0.184 0.000 0.994 23 E CA 1.591 58.068 56.400 0.130 0.000 0.801 23 E CB 0.020 29.789 29.700 0.116 0.000 0.743 23 E HN 0.574 nan 8.360 nan 0.000 0.453 24 I N 0.683 121.365 120.570 0.188 0.000 2.179 24 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 24 I C 2.378 178.682 176.117 0.311 0.000 1.088 24 I CA 0.915 62.354 61.300 0.231 0.000 1.357 24 I CB -0.203 37.919 38.000 0.204 0.000 1.051 24 I HN 0.189 nan 8.210 nan 0.000 0.409 25 L N -0.052 121.349 121.223 0.298 0.000 2.083 25 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 25 L C 2.707 179.878 176.870 0.502 0.000 1.083 25 L CA 1.043 56.136 54.840 0.422 0.000 0.752 25 L CB -0.662 41.536 42.059 0.232 0.000 0.899 25 L HN 0.332 nan 8.230 nan 0.000 0.433 26 Q N -0.409 119.585 119.800 0.323 0.000 2.170 26 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 26 Q C 2.227 178.497 176.000 0.449 0.000 0.976 26 Q CA 1.933 57.936 55.803 0.332 0.000 0.858 26 Q CB -0.487 28.351 28.738 0.167 0.000 0.907 26 Q HN 0.515 nan 8.270 nan 0.000 0.433 27 T N 1.157 115.927 114.554 0.360 0.000 2.777 27 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 27 T C 1.470 176.363 174.700 0.322 0.000 1.040 27 T CA 1.073 63.355 62.100 0.304 0.000 1.141 27 T CB -0.417 68.601 68.868 0.251 0.000 0.868 27 T HN 0.258 nan 8.240 nan 0.000 0.444 28 F N 0.697 120.808 119.950 0.269 0.000 2.126 28 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 28 F C 2.098 178.006 175.800 0.181 0.000 1.096 28 F CA 0.953 59.088 58.000 0.225 0.000 1.255 28 F CB -0.633 38.553 39.000 0.310 0.000 0.997 28 F HN 0.286 nan 8.300 nan 0.000 0.479 29 W N 1.232 122.494 121.300 -0.063 0.000 2.317 29 W HA -0.242 4.417 4.660 -0.000 0.000 0.318 29 W C 2.535 178.939 176.519 -0.192 0.000 1.227 29 W CA 2.721 59.948 57.345 -0.197 0.000 1.269 29 W CB -0.845 28.677 29.460 0.103 0.000 1.155 29 W HN -0.020 nan 8.180 nan 0.000 0.484 30 S N 0.563 116.237 115.700 -0.044 0.000 2.356 30 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 30 S C 1.684 176.101 174.600 -0.305 0.000 1.032 30 S CA 1.441 59.467 58.200 -0.289 0.000 1.005 30 S CB -0.400 62.830 63.200 0.051 0.000 0.867 30 S HN 0.180 nan 8.310 nan 0.000 0.449 31 R N 1.406 121.793 120.500 -0.188 0.000 2.280 31 R HA 0.229 4.569 4.340 -0.000 0.000 0.207 31 R C 1.613 177.747 176.300 -0.277 0.000 1.043 31 R CA 0.343 56.344 56.100 -0.166 0.000 1.006 31 R CB -0.996 29.279 30.300 -0.042 0.000 0.885 31 R HN 0.271 nan 8.270 nan 0.000 0.467 32 S N -0.790 114.628 115.700 -0.470 0.000 2.575 32 S HA 0.236 4.706 4.470 -0.000 0.000 0.215 32 S C 1.113 175.455 174.600 -0.429 0.000 0.966 32 S CA 0.563 58.464 58.200 -0.500 0.000 0.911 32 S CB 0.816 63.543 63.200 -0.789 0.000 0.780 32 S HN 0.579 nan 8.310 nan 0.000 0.514 33 G N 0.647 109.174 108.800 -0.454 0.000 2.192 33 G HA2 0.052 4.012 3.960 -0.000 0.000 0.193 33 G HA3 0.052 4.012 3.960 -0.000 0.000 0.193 33 G C 0.732 175.294 174.900 -0.563 0.000 0.999 33 G CA -0.001 44.858 45.100 -0.402 0.000 0.659 33 G HN 1.053 nan 8.290 nan 0.000 0.503 34 G N 0.779 108.971 108.800 -1.014 0.000 2.591 34 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.298 34 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.298 34 G C 1.005 175.464 174.900 -0.735 0.000 1.195 34 G CA 0.890 44.977 45.100 -1.688 0.000 0.989 34 G HN 0.957 nan 8.290 nan 0.000 0.551 35 N N 1.480 120.045 118.700 -0.224 0.000 2.443 35 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 35 N C 0.944 176.439 175.510 -0.025 0.000 1.037 35 N CA 1.480 54.566 53.050 0.059 0.000 0.896 35 N CB -0.148 38.411 38.487 0.120 0.000 0.959 35 N HN 0.504 nan 8.380 nan 0.000 0.442 36 D N 0.017 120.340 120.400 -0.129 0.000 2.340 36 D HA 0.112 4.752 4.640 -0.000 0.000 0.217 36 D C 0.241 176.460 176.300 -0.134 0.000 1.081 36 D CA -0.037 53.900 54.000 -0.106 0.000 0.842 36 D CB 0.292 41.025 40.800 -0.111 0.000 0.934 36 D HN 0.097 nan 8.370 nan 0.000 0.511 37 A N 0.836 123.544 122.820 -0.186 0.000 2.425 37 A HA 0.391 4.711 4.320 -0.000 0.000 0.249 37 A C 0.230 177.756 177.584 -0.096 0.000 1.084 37 A CA 0.011 51.921 52.037 -0.211 0.000 0.781 37 A CB 0.261 19.059 19.000 -0.336 0.000 1.019 37 A HN 0.156 nan 8.150 nan 0.000 0.490 38 I N 3.317 123.828 120.570 -0.098 0.000 2.437 38 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 38 I C -0.783 175.354 176.117 0.034 0.000 1.028 38 I CA 0.145 61.432 61.300 -0.021 0.000 1.142 38 I CB 0.794 38.724 38.000 -0.117 0.000 1.266 38 I HN 0.475 nan 8.210 nan 0.000 0.461 39 I N 4.754 125.419 120.570 0.159 0.000 2.404 39 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 39 I C 0.641 176.971 176.117 0.354 0.000 0.992 39 I CA -0.434 60.968 61.300 0.170 0.000 1.149 39 I CB 1.967 39.954 38.000 -0.021 0.000 1.315 39 I HN 0.527 nan 8.210 nan 0.000 0.446 40 G N 6.708 115.752 108.800 0.407 0.000 2.371 40 G HA2 0.722 4.681 3.960 -0.000 0.000 0.326 40 G HA3 0.722 4.681 3.960 -0.000 0.000 0.326 40 G C -0.785 174.209 174.900 0.157 0.000 1.127 40 G CA -0.418 44.829 45.100 0.245 0.000 0.885 40 G HN 0.478 nan 8.290 nan 0.000 0.477 41 I N 1.791 122.402 120.570 0.067 0.000 2.362 41 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 41 I C -0.338 175.793 176.117 0.023 0.000 0.994 41 I CA -0.494 60.878 61.300 0.120 0.000 1.158 41 I CB 2.039 40.138 38.000 0.166 0.000 1.315 41 I HN 0.219 nan 8.210 nan 0.000 0.451 42 I N 8.794 129.378 120.570 0.023 0.000 2.330 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 42 I C -1.774 174.345 176.117 0.002 0.000 1.025 42 I CA -1.359 59.927 61.300 -0.023 0.000 1.197 42 I CB 1.476 39.450 38.000 -0.043 0.000 1.358 42 I HN 0.401 nan 8.210 nan 0.000 0.467 43 P HA 0.147 nan 4.420 nan 0.000 0.266 43 P C 0.798 178.117 177.300 0.031 0.000 1.381 43 P CA 0.060 63.188 63.100 0.047 0.000 0.940 43 P CB 0.553 32.293 31.700 0.068 0.000 1.435 44 S N 0.796 116.503 115.700 0.013 0.000 2.442 44 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 44 S C 2.035 176.641 174.600 0.010 0.000 1.007 44 S CA 1.237 59.445 58.200 0.014 0.000 0.965 44 S CB -0.627 62.578 63.200 0.008 0.000 0.773 44 S HN 0.272 nan 8.310 nan 0.000 0.504 45 A N 0.828 123.649 122.820 0.003 0.000 2.070 45 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 45 A C 1.418 179.011 177.584 0.016 0.000 1.159 45 A CA 0.796 52.834 52.037 0.002 0.000 0.656 45 A CB -0.247 18.749 19.000 -0.006 0.000 0.800 45 A HN 0.397 nan 8.150 nan 0.000 0.453 46 S N -1.408 114.308 115.700 0.028 0.000 2.617 46 S HA 0.442 4.912 4.470 -0.000 0.000 0.283 46 S C 0.887 175.503 174.600 0.028 0.000 1.189 46 S CA -0.779 57.441 58.200 0.035 0.000 1.036 46 S CB 0.558 63.791 63.200 0.055 0.000 1.014 46 S HN 0.332 nan 8.310 nan 0.000 0.522 47 R N 2.040 122.554 120.500 0.023 0.000 2.310 47 R HA 0.226 4.566 4.340 -0.000 0.000 0.202 47 R C -0.134 176.179 176.300 0.021 0.000 0.933 47 R CA 0.368 56.479 56.100 0.019 0.000 1.054 47 R CB -0.377 29.931 30.300 0.013 0.000 0.985 47 R HN 0.679 nan 8.270 nan 0.000 0.489 48 E N 1.051 121.267 120.200 0.027 0.000 3.588 48 E HA 0.141 4.491 4.350 -0.000 0.000 0.213 48 E C -1.803 174.820 176.600 0.038 0.000 1.168 48 E CA -1.420 54.997 56.400 0.027 0.000 1.254 48 E CB 1.113 30.827 29.700 0.023 0.000 1.302 48 E HN 0.009 nan 8.360 nan 0.000 0.429 49 P HA -0.177 nan 4.420 nan 0.000 0.218 49 P C 1.485 178.815 177.300 0.051 0.000 1.149 49 P CA 0.736 63.865 63.100 0.050 0.000 0.817 49 P CB 0.568 32.294 31.700 0.043 0.000 0.785 50 L N -0.973 120.273 121.223 0.039 0.000 2.046 50 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 50 L C 2.758 179.647 176.870 0.031 0.000 1.077 50 L CA 1.306 56.166 54.840 0.034 0.000 0.747 50 L CB -0.593 41.481 42.059 0.025 0.000 0.896 50 L HN -0.128 nan 8.230 nan 0.000 0.432 51 L N -1.029 120.210 121.223 0.026 0.000 2.044 51 L HA -0.229 4.111 4.340 -0.000 0.000 0.205 51 L C 2.415 179.297 176.870 0.020 0.000 1.075 51 L CA 1.231 56.080 54.840 0.014 0.000 0.747 51 L CB -0.332 41.730 42.059 0.006 0.000 0.903 51 L HN 0.265 nan 8.230 nan 0.000 0.435 52 I N -0.128 120.475 120.570 0.055 0.000 2.315 52 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 52 I C 2.365 178.591 176.117 0.181 0.000 1.117 52 I CA 1.285 62.650 61.300 0.108 0.000 1.404 52 I CB -0.233 37.864 38.000 0.161 0.000 1.071 52 I HN 0.211 nan 8.210 nan 0.000 0.419 53 G N 0.160 109.047 108.800 0.144 0.000 2.446 53 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 53 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 53 G C 1.466 176.433 174.900 0.111 0.000 1.168 53 G CA 0.947 46.134 45.100 0.145 0.000 0.771 53 G HN 0.467 nan 8.290 nan 0.000 0.551 54 E N -0.249 119.982 120.200 0.051 0.000 2.110 54 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 54 E C 2.537 179.116 176.600 -0.035 0.000 0.988 54 E CA 0.760 57.168 56.400 0.013 0.000 0.804 54 E CB -0.063 29.635 29.700 -0.003 0.000 0.745 54 E HN 0.293 nan 8.360 nan 0.000 0.458 55 R N 0.235 120.686 120.500 -0.083 0.000 2.083 55 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 55 R C 1.806 177.895 176.300 -0.351 0.000 1.137 55 R CA 1.657 57.613 56.100 -0.240 0.000 0.951 55 R CB -0.459 29.635 30.300 -0.344 0.000 0.851 55 R HN 0.222 nan 8.270 nan 0.000 0.434 56 Y N 0.335 120.536 120.300 -0.165 0.000 2.314 56 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 56 Y C 2.396 178.194 175.900 -0.171 0.000 1.129 56 Y CA 1.244 59.156 58.100 -0.312 0.000 1.201 56 Y CB -0.178 38.129 38.460 -0.256 0.000 0.999 56 Y HN 0.198 nan 8.280 nan 0.000 0.541 57 Q N -0.514 119.355 119.800 0.115 0.000 2.077 57 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 57 Q C 2.067 178.095 176.000 0.046 0.000 0.989 57 Q CA 2.295 58.172 55.803 0.124 0.000 0.853 57 Q CB -0.349 28.438 28.738 0.081 0.000 0.907 57 Q HN 0.436 nan 8.270 nan 0.000 0.418 58 T N 1.070 115.597 114.554 -0.045 0.000 2.708 58 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 58 T C 1.884 176.509 174.700 -0.125 0.000 1.037 58 T CA 1.031 63.085 62.100 -0.077 0.000 1.146 58 T CB -0.187 68.616 68.868 -0.108 0.000 0.865 58 T HN 0.188 nan 8.240 nan 0.000 0.435 59 I N 0.237 120.658 120.570 -0.250 0.000 2.142 59 I HA -0.145 4.025 4.170 -0.000 0.000 0.240 59 I C 2.019 177.985 176.117 -0.253 0.000 1.078 59 I CA 1.455 62.546 61.300 -0.348 0.000 1.343 59 I CB -0.370 37.273 38.000 -0.594 0.000 1.046 59 I HN 0.147 nan 8.210 nan 0.000 0.405 60 F N 0.540 120.495 119.950 0.007 0.000 2.186 60 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 60 F C 2.798 178.628 175.800 0.050 0.000 1.090 60 F CA 1.001 59.039 58.000 0.063 0.000 1.307 60 F CB -1.196 37.906 39.000 0.169 0.000 1.019 60 F HN -0.065 nan 8.300 nan 0.000 0.489 61 S N -0.108 115.709 115.700 0.194 0.000 2.370 61 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 61 S C 1.657 176.285 174.600 0.046 0.000 1.033 61 S CA 1.540 59.812 58.200 0.120 0.000 1.011 61 S CB -0.378 62.868 63.200 0.077 0.000 0.852 61 S HN 0.325 nan 8.310 nan 0.000 0.457 62 D N 1.191 121.579 120.400 -0.019 0.000 2.144 62 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 62 D C 1.780 178.008 176.300 -0.120 0.000 0.984 62 D CA 0.973 54.931 54.000 -0.070 0.000 0.834 62 D CB -0.248 40.489 40.800 -0.106 0.000 0.955 62 D HN 0.402 nan 8.370 nan 0.000 0.465 63 M N -0.548 118.937 119.600 -0.191 0.000 2.296 63 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 63 M C 0.632 176.797 176.300 -0.225 0.000 1.064 63 M CA 0.988 56.007 55.300 -0.470 0.000 1.109 63 M CB 0.149 32.175 32.600 -0.957 0.000 1.396 63 M HN 0.041 nan 8.290 nan 0.000 0.430 64 G N 1.422 110.270 108.800 0.079 0.000 3.251 64 G HA2 0.049 4.009 3.960 -0.000 0.000 0.680 64 G HA3 0.049 4.009 3.960 -0.000 0.000 0.680 64 G C -0.744 174.434 174.900 0.463 0.000 1.129 64 G CA -0.348 44.894 45.100 0.237 0.000 0.994 64 G HN 0.502 nan 8.290 nan 0.000 0.450 65 V N 0.136 120.236 119.914 0.311 0.000 3.141 65 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 65 V C 1.399 177.575 176.094 0.136 0.000 1.157 65 V CA -0.127 62.319 62.300 0.243 0.000 1.041 65 V CB 1.995 33.962 31.823 0.241 0.000 1.071 65 V HN 0.741 nan 8.190 nan 0.000 0.441 66 K N 0.168 120.614 120.400 0.077 0.000 2.044 66 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 66 K C 0.593 177.240 176.600 0.079 0.000 1.049 66 K CA 1.561 57.882 56.287 0.058 0.000 0.945 66 K CB 0.225 32.735 32.500 0.017 0.000 0.724 66 K HN 0.907 nan 8.250 nan 0.000 0.440 67 E N -0.209 120.050 120.200 0.098 0.000 2.372 67 E HA 0.306 4.656 4.350 -0.000 0.000 0.279 67 E C -1.832 174.877 176.600 0.183 0.000 0.946 67 E CA -0.610 55.873 56.400 0.139 0.000 0.769 67 E CB 1.339 31.135 29.700 0.160 0.000 1.230 67 E HN 0.059 nan 8.360 nan 0.000 0.442 68 L N 2.771 124.093 121.223 0.165 0.000 2.370 68 L HA 0.642 4.981 4.340 -0.000 0.000 0.266 68 L C -0.702 176.169 176.870 0.002 0.000 1.002 68 L CA -0.767 54.156 54.840 0.139 0.000 0.818 68 L CB 2.182 44.322 42.059 0.135 0.000 1.325 68 L HN 0.452 nan 8.230 nan 0.000 0.418 69 K N 1.335 121.614 120.400 -0.201 0.000 2.513 69 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 69 K C -1.663 174.731 176.600 -0.343 0.000 0.939 69 K CA -0.622 55.397 56.287 -0.447 0.000 0.793 69 K CB 2.330 34.137 32.500 -1.154 0.000 1.241 69 K HN 0.305 nan 8.250 nan 0.000 0.431 70 V N 5.790 125.572 119.914 -0.220 0.000 2.389 70 V HA 0.217 4.337 4.120 -0.000 0.000 0.264 70 V C 0.088 175.990 176.094 -0.320 0.000 1.049 70 V CA -0.536 61.664 62.300 -0.167 0.000 0.932 70 V CB 0.721 32.515 31.823 -0.050 0.000 1.011 70 V HN 0.636 nan 8.190 nan 0.000 0.475 71 L N 4.460 125.431 121.223 -0.420 0.000 2.389 71 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 71 L C 0.456 177.109 176.870 -0.362 0.000 1.167 71 L CA -0.194 54.174 54.840 -0.788 0.000 1.045 71 L CB 0.093 41.772 42.059 -0.634 0.000 1.351 71 L HN 0.551 nan 8.230 nan 0.000 0.419 72 D N 3.743 124.060 120.400 -0.138 0.000 2.608 72 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 72 D C 0.136 176.548 176.300 0.187 0.000 1.123 72 D CA -0.135 53.907 54.000 0.069 0.000 1.030 72 D CB 0.093 40.955 40.800 0.102 0.000 1.093 72 D HN 0.295 nan 8.370 nan 0.000 0.497 73 I N 2.726 123.380 120.570 0.141 0.000 2.379 73 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 73 I C 1.668 177.837 176.117 0.088 0.000 1.063 73 I CA -0.134 61.263 61.300 0.161 0.000 1.351 73 I CB 0.908 38.987 38.000 0.132 0.000 1.410 73 I HN 0.079 nan 8.210 nan 0.000 0.505 74 R N 3.426 123.972 120.500 0.076 0.000 2.446 74 R HA 0.153 4.493 4.340 -0.000 0.000 0.254 74 R C -0.852 175.468 176.300 0.032 0.000 0.918 74 R CA -0.115 56.013 56.100 0.046 0.000 1.069 74 R CB 0.371 30.695 30.300 0.041 0.000 1.194 74 R HN 0.726 nan 8.270 nan 0.000 0.534 75 D N -1.839 118.582 120.400 0.034 0.000 2.602 75 D HA 0.179 4.819 4.640 -0.000 0.000 0.236 75 D C 0.266 176.581 176.300 0.025 0.000 1.209 75 D CA -0.925 53.089 54.000 0.022 0.000 0.831 75 D CB 0.864 41.672 40.800 0.013 0.000 1.478 75 D HN -0.341 nan 8.370 nan 0.000 0.438 76 R N 0.254 120.764 120.500 0.017 0.000 2.127 76 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 76 R C 1.899 178.209 176.300 0.017 0.000 1.134 76 R CA 1.485 57.596 56.100 0.018 0.000 0.975 76 R CB -0.457 29.849 30.300 0.010 0.000 0.865 76 R HN 0.605 nan 8.270 nan 0.000 0.447 77 A N 1.258 124.084 122.820 0.009 0.000 1.948 77 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 77 A C 1.939 179.522 177.584 -0.002 0.000 1.177 77 A CA 1.370 53.407 52.037 0.000 0.000 0.636 77 A CB -0.375 18.620 19.000 -0.008 0.000 0.815 77 A HN 0.380 nan 8.150 nan 0.000 0.449 78 Q N -0.941 118.863 119.800 0.007 0.000 2.364 78 Q HA -0.050 4.290 4.340 -0.000 0.000 0.207 78 Q C 1.948 177.986 176.000 0.063 0.000 0.970 78 Q CA 0.637 56.442 55.803 0.003 0.000 0.888 78 Q CB -0.327 28.434 28.738 0.040 0.000 0.951 78 Q HN 0.705 nan 8.270 nan 0.000 0.469 79 G N 0.845 109.684 108.800 0.065 0.000 2.559 79 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.216 79 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.216 79 G C 0.661 175.593 174.900 0.054 0.000 1.126 79 G CA 0.625 45.768 45.100 0.073 0.000 0.778 79 G HN 0.242 nan 8.290 nan 0.000 0.543 80 D N -0.149 120.269 120.400 0.029 0.000 2.349 80 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 80 D C 0.241 176.545 176.300 0.007 0.000 1.063 80 D CA -0.190 53.821 54.000 0.017 0.000 0.847 80 D CB 0.270 41.073 40.800 0.004 0.000 0.933 80 D HN 0.313 nan 8.370 nan 0.000 0.513 81 D N -0.039 120.355 120.400 -0.011 0.000 2.434 81 D HA 0.033 4.673 4.640 -0.000 0.000 0.252 81 D C 1.104 177.395 176.300 -0.014 0.000 1.185 81 D CA 0.209 54.166 54.000 -0.071 0.000 0.886 81 D CB 0.929 41.584 40.800 -0.243 0.000 1.148 81 D HN -0.284 nan 8.370 nan 0.000 0.483 82 S N 2.477 118.169 115.700 -0.014 0.000 2.382 82 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 82 S C 2.010 176.643 174.600 0.056 0.000 1.027 82 S CA 0.864 59.078 58.200 0.023 0.000 0.991 82 S CB -0.228 62.980 63.200 0.013 0.000 0.823 82 S HN 0.736 nan 8.310 nan 0.000 0.469 83 G N 0.687 109.505 108.800 0.030 0.000 2.421 83 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 83 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 83 G C 1.145 176.198 174.900 0.256 0.000 1.171 83 G CA 0.737 45.894 45.100 0.096 0.000 0.775 83 G HN 0.440 nan 8.290 nan 0.000 0.543 84 Y N 0.997 121.338 120.300 0.069 0.000 2.242 84 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 84 Y C 3.000 178.981 175.900 0.135 0.000 1.137 84 Y CA 0.784 58.941 58.100 0.094 0.000 1.181 84 Y CB -0.653 37.837 38.460 0.050 0.000 0.989 84 Y HN 0.148 nan 8.280 nan 0.000 0.527 85 R N -0.554 120.097 120.500 0.251 0.000 2.092 85 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 85 R C 2.192 178.572 176.300 0.135 0.000 1.119 85 R CA 1.182 57.377 56.100 0.160 0.000 0.970 85 R CB -0.739 29.623 30.300 0.102 0.000 0.864 85 R HN 0.224 nan 8.270 nan 0.000 0.440 86 L N 0.395 121.701 121.223 0.138 0.000 2.012 86 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 86 L C 1.984 178.926 176.870 0.120 0.000 1.073 86 L CA 1.664 56.569 54.840 0.108 0.000 0.748 86 L CB -0.590 41.532 42.059 0.105 0.000 0.891 86 L HN 0.065 nan 8.230 nan 0.000 0.431 87 F N -0.802 119.190 119.950 0.069 0.000 2.134 87 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 87 F C 2.186 178.003 175.800 0.028 0.000 1.097 87 F CA 1.868 59.897 58.000 0.049 0.000 1.264 87 F CB -0.413 38.619 39.000 0.054 0.000 1.001 87 F HN -0.078 nan 8.300 nan 0.000 0.479 88 V N 0.522 120.518 119.914 0.136 0.000 2.469 88 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 88 V C 2.282 178.332 176.094 -0.074 0.000 1.064 88 V CA 2.023 64.343 62.300 0.033 0.000 1.066 88 V CB -0.623 31.259 31.823 0.098 0.000 0.667 88 V HN 0.314 nan 8.190 nan 0.000 0.461 89 E N -0.102 120.063 120.200 -0.057 0.000 2.204 89 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 89 E C 2.168 178.692 176.600 -0.127 0.000 0.989 89 E CA 0.986 57.345 56.400 -0.067 0.000 0.824 89 E CB -0.120 29.561 29.700 -0.031 0.000 0.756 89 E HN 0.722 nan 8.360 nan 0.000 0.477 90 Q N -0.095 119.574 119.800 -0.220 0.000 2.376 90 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 90 Q C 1.395 177.177 176.000 -0.364 0.000 0.921 90 Q CA 0.252 55.895 55.803 -0.266 0.000 0.911 90 Q CB 0.167 28.735 28.738 -0.283 0.000 1.032 90 Q HN 0.289 nan 8.270 nan 0.000 0.510 91 C N -0.039 118.962 119.300 -0.499 0.000 2.563 91 C HA 0.389 4.849 4.460 -0.000 0.000 0.358 91 C C 1.838 176.689 174.990 -0.233 0.000 1.336 91 C CA 0.187 58.914 59.018 -0.484 0.000 2.454 91 C CB 0.684 28.121 27.740 -0.505 0.000 2.448 91 C HN 0.476 nan 8.230 nan 0.000 0.670 92 T N -1.966 112.480 114.554 -0.179 0.000 3.003 92 T HA 0.501 4.851 4.350 -0.000 0.000 0.261 92 T C 0.514 175.139 174.700 -0.125 0.000 1.003 92 T CA 0.484 62.495 62.100 -0.148 0.000 0.917 92 T CB -0.084 68.679 68.868 -0.175 0.000 1.084 92 T HN 1.779 nan 8.240 nan 0.000 0.522 93 G N 0.820 109.579 108.800 -0.069 0.000 2.703 93 G HA2 0.585 4.545 3.960 -0.000 0.000 0.294 93 G HA3 0.585 4.545 3.960 -0.000 0.000 0.294 93 G C -1.979 173.062 174.900 0.235 0.000 1.451 93 G CA -0.709 44.418 45.100 0.045 0.000 0.869 93 G HN 0.188 nan 8.290 nan 0.000 0.516 94 I N 0.957 121.733 120.570 0.344 0.000 2.498 94 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 94 I C -1.431 174.774 176.117 0.147 0.000 1.032 94 I CA -0.826 60.619 61.300 0.242 0.000 1.073 94 I CB 1.896 39.963 38.000 0.112 0.000 1.251 94 I HN 0.493 nan 8.210 nan 0.000 0.426 95 F N 6.955 126.850 119.950 -0.093 0.000 2.449 95 F HA 0.570 5.096 4.527 -0.000 0.000 0.342 95 F C -0.553 175.104 175.800 -0.238 0.000 1.127 95 F CA -0.626 57.166 58.000 -0.346 0.000 0.975 95 F CB 1.413 40.203 39.000 -0.351 0.000 1.146 95 F HN 0.301 nan 8.300 nan 0.000 0.444 96 M N 6.215 125.377 119.600 -0.729 0.000 2.088 96 M HA 0.267 4.747 4.480 -0.000 0.000 0.346 96 M C 0.203 176.171 176.300 -0.554 0.000 1.111 96 M CA -0.707 54.328 55.300 -0.442 0.000 1.017 96 M CB 1.585 33.991 32.600 -0.324 0.000 1.568 96 M HN 0.719 nan 8.290 nan 0.000 0.445 97 T N 0.732 115.164 114.554 -0.203 0.000 2.754 97 T HA 0.558 4.907 4.350 -0.000 0.000 0.286 97 T C 0.752 175.436 174.700 -0.026 0.000 0.997 97 T CA -0.597 61.474 62.100 -0.048 0.000 0.982 97 T CB 1.026 69.971 68.868 0.129 0.000 1.027 97 T HN 0.728 nan 8.240 nan 0.000 0.529 98 G N -1.235 107.611 108.800 0.077 0.000 2.653 98 G HA2 0.568 4.528 3.960 -0.000 0.000 0.265 98 G HA3 0.568 4.528 3.960 -0.000 0.000 0.265 98 G C 0.483 175.422 174.900 0.065 0.000 1.237 98 G CA -0.243 44.903 45.100 0.076 0.000 0.946 98 G HN 1.590 nan 8.290 nan 0.000 0.522 99 G N -0.645 108.187 108.800 0.053 0.000 2.249 99 G HA2 0.168 4.128 3.960 -0.000 0.000 0.089 99 G HA3 0.168 4.128 3.960 -0.000 0.000 0.089 99 G C -1.328 173.581 174.900 0.016 0.000 1.206 99 G CA 0.237 45.357 45.100 0.033 0.000 1.190 99 G HN 0.941 nan 8.290 nan 0.000 0.454 100 D N 0.441 120.844 120.400 0.005 0.000 2.492 100 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 100 D C 1.622 177.915 176.300 -0.011 0.000 1.101 100 D CA -0.067 53.931 54.000 -0.004 0.000 0.840 100 D CB 1.313 42.110 40.800 -0.006 0.000 1.209 100 D HN 0.473 nan 8.370 nan 0.000 0.524 101 Q N 3.828 123.618 119.800 -0.016 0.000 2.172 101 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 101 Q C 1.472 177.454 176.000 -0.030 0.000 0.964 101 Q CA 0.989 56.776 55.803 -0.028 0.000 0.855 101 Q CB -0.229 28.489 28.738 -0.032 0.000 0.918 101 Q HN 0.615 nan 8.270 nan 0.000 0.444 102 L N 0.726 121.934 121.223 -0.025 0.000 2.046 102 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 102 L C 3.055 179.912 176.870 -0.020 0.000 1.077 102 L CA 1.621 56.446 54.840 -0.024 0.000 0.747 102 L CB -0.483 41.565 42.059 -0.019 0.000 0.896 102 L HN 0.221 nan 8.230 nan 0.000 0.432 103 R N 0.273 120.764 120.500 -0.015 0.000 2.073 103 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 103 R C 2.359 178.652 176.300 -0.012 0.000 1.134 103 R CA 1.611 57.705 56.100 -0.010 0.000 0.952 103 R CB -0.320 29.977 30.300 -0.005 0.000 0.850 103 R HN 0.188 nan 8.270 nan 0.000 0.433 104 L N 0.828 122.040 121.223 -0.017 0.000 2.012 104 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 104 L C 2.193 179.047 176.870 -0.026 0.000 1.073 104 L CA 1.806 56.633 54.840 -0.023 0.000 0.748 104 L CB -0.819 41.219 42.059 -0.035 0.000 0.891 104 L HN 0.317 nan 8.230 nan 0.000 0.431 105 C N -0.025 119.255 119.300 -0.033 0.000 2.440 105 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 105 C C 2.782 177.758 174.990 -0.025 0.000 1.295 105 C CA 0.522 59.519 59.018 -0.035 0.000 1.738 105 C CB -1.987 25.724 27.740 -0.048 0.000 1.987 105 C HN 0.769 nan 8.230 nan 0.000 0.492 106 G N 0.253 109.042 108.800 -0.019 0.000 2.442 106 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 106 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 106 G C 1.563 176.459 174.900 -0.005 0.000 1.141 106 G CA 0.633 45.726 45.100 -0.012 0.000 0.763 106 G HN 0.533 nan 8.290 nan 0.000 0.554 107 L N -0.506 120.716 121.223 -0.002 0.000 2.162 107 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 107 L C 2.444 179.320 176.870 0.010 0.000 1.086 107 L CA 0.286 55.130 54.840 0.007 0.000 0.778 107 L CB -0.041 42.025 42.059 0.012 0.000 0.928 107 L HN 0.126 nan 8.230 nan 0.000 0.446 108 L N -0.884 120.339 121.223 0.001 0.000 2.500 108 L HA 0.288 4.628 4.340 -0.000 0.000 0.219 108 L C 1.261 178.129 176.870 -0.003 0.000 1.057 108 L CA 0.282 55.123 54.840 0.003 0.000 0.854 108 L CB -0.548 41.507 42.059 -0.006 0.000 1.078 108 L HN 0.036 nan 8.230 nan 0.000 0.480 109 A N 0.599 123.412 122.820 -0.012 0.000 2.520 109 A HA 0.109 4.429 4.320 -0.000 0.000 0.245 109 A C 0.567 178.146 177.584 -0.007 0.000 1.072 109 A CA 0.247 52.275 52.037 -0.015 0.000 0.761 109 A CB -0.179 18.806 19.000 -0.025 0.000 1.004 109 A HN 0.549 nan 8.150 nan 0.000 0.499 110 D N 0.222 120.618 120.400 -0.006 0.000 3.012 110 D HA -0.153 4.487 4.640 -0.000 0.000 0.222 110 D C 0.459 176.760 176.300 0.001 0.000 1.167 110 D CA 1.756 55.754 54.000 -0.004 0.000 0.854 110 D CB -2.147 38.651 40.800 -0.004 0.000 1.107 110 D HN 0.976 nan 8.370 nan 0.000 0.421 111 T N -3.415 111.142 114.554 0.006 0.000 2.913 111 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 111 T C -1.628 173.082 174.700 0.016 0.000 1.008 111 T CA -1.579 60.530 62.100 0.014 0.000 1.067 111 T CB 2.356 71.239 68.868 0.024 0.000 0.996 111 T HN -0.331 nan 8.240 nan 0.000 0.513 112 P HA -0.065 nan 4.420 nan 0.000 0.216 112 P C 1.716 179.035 177.300 0.032 0.000 1.150 112 P CA 0.510 63.623 63.100 0.021 0.000 0.843 112 P CB -0.000 31.713 31.700 0.023 0.000 0.787 113 L N -1.849 119.402 121.223 0.047 0.000 1.994 113 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 113 L C 2.339 179.236 176.870 0.044 0.000 1.071 113 L CA 1.891 56.769 54.840 0.064 0.000 0.745 113 L CB -0.572 41.544 42.059 0.095 0.000 0.892 113 L HN -0.089 nan 8.230 nan 0.000 0.431 114 M N -0.182 119.437 119.600 0.031 0.000 2.229 114 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 114 M C 1.587 177.892 176.300 0.007 0.000 1.063 114 M CA 1.622 56.931 55.300 0.015 0.000 1.114 114 M CB -0.455 32.148 32.600 0.005 0.000 1.387 114 M HN 0.225 nan 8.290 nan 0.000 0.420 115 D N -0.346 120.058 120.400 0.006 0.000 2.144 115 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 115 D C 2.061 178.361 176.300 -0.001 0.000 0.984 115 D CA 0.939 54.937 54.000 -0.003 0.000 0.834 115 D CB -0.213 40.583 40.800 -0.006 0.000 0.955 115 D HN 0.251 nan 8.370 nan 0.000 0.465 116 R N 0.260 120.767 120.500 0.010 0.000 2.090 116 R HA 0.064 4.403 4.340 -0.000 0.000 0.228 116 R C 2.512 178.821 176.300 0.015 0.000 1.110 116 R CA 0.169 56.276 56.100 0.012 0.000 0.973 116 R CB -0.669 29.642 30.300 0.019 0.000 0.869 116 R HN 0.324 nan 8.270 nan 0.000 0.440 117 I N 0.329 120.911 120.570 0.020 0.000 2.127 117 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 117 I C 2.784 178.911 176.117 0.018 0.000 1.075 117 I CA 1.436 62.749 61.300 0.021 0.000 1.334 117 I CB -0.329 37.684 38.000 0.022 0.000 1.040 117 I HN 0.142 nan 8.210 nan 0.000 0.405 118 R N 0.801 121.308 120.500 0.011 0.000 2.091 118 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 118 R C 2.321 178.643 176.300 0.037 0.000 1.136 118 R CA 1.774 57.883 56.100 0.014 0.000 0.959 118 R CB -0.151 30.146 30.300 -0.005 0.000 0.856 118 R HN 0.438 nan 8.270 nan 0.000 0.437 119 Q N -0.385 119.426 119.800 0.018 0.000 2.084 119 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 119 Q C 2.247 178.281 176.000 0.057 0.000 0.978 119 Q CA 1.590 57.409 55.803 0.025 0.000 0.844 119 Q CB -0.015 28.721 28.738 -0.003 0.000 0.898 119 Q HN 0.348 nan 8.270 nan 0.000 0.426 120 R N -0.165 120.356 120.500 0.034 0.000 2.092 120 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 120 R C 2.293 178.614 176.300 0.034 0.000 1.119 120 R CA 1.124 57.239 56.100 0.025 0.000 0.970 120 R CB -0.288 30.015 30.300 0.004 0.000 0.864 120 R HN 0.117 nan 8.270 nan 0.000 0.440 121 V N 0.428 120.369 119.914 0.044 0.000 2.270 121 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 121 V C 2.400 178.526 176.094 0.053 0.000 1.043 121 V CA 1.776 64.100 62.300 0.041 0.000 1.014 121 V CB -0.764 31.080 31.823 0.036 0.000 0.645 121 V HN 0.425 nan 8.190 nan 0.000 0.447 122 H N 0.587 119.652 119.070 -0.009 0.000 2.387 122 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 122 H C 1.938 177.265 175.328 -0.002 0.000 1.099 122 H CA 1.719 57.764 56.048 -0.006 0.000 1.315 122 H CB 0.063 29.819 29.762 -0.011 0.000 1.380 122 H HN 0.376 nan 8.280 nan 0.000 0.513 123 N N -0.077 118.694 118.700 0.118 0.000 2.521 123 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 123 N C 1.139 176.652 175.510 0.006 0.000 1.146 123 N CA 0.936 54.024 53.050 0.063 0.000 0.893 123 N CB 0.027 38.549 38.487 0.058 0.000 0.975 123 N HN 0.566 nan 8.380 nan 0.000 0.451 124 G N 0.659 109.453 108.800 -0.010 0.000 2.147 124 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 124 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 124 G C 0.698 175.587 174.900 -0.019 0.000 1.005 124 G CA 0.434 45.522 45.100 -0.021 0.000 0.713 124 G HN 0.439 nan 8.290 nan 0.000 0.515 125 E N -0.739 119.453 120.200 -0.014 0.000 2.216 125 E HA 0.308 4.658 4.350 -0.000 0.000 0.192 125 E C 1.489 178.067 176.600 -0.038 0.000 0.973 125 E CA 0.979 57.363 56.400 -0.026 0.000 0.851 125 E CB 0.379 30.065 29.700 -0.023 0.000 0.804 125 E HN 0.880 nan 8.360 nan 0.000 0.477 126 I N -2.726 117.830 120.570 -0.023 0.000 2.969 126 I HA 0.494 4.664 4.170 -0.000 0.000 0.307 126 I C -0.480 175.640 176.117 0.006 0.000 1.149 126 I CA -1.078 60.207 61.300 -0.025 0.000 1.008 126 I CB 2.342 40.332 38.000 -0.017 0.000 1.232 126 I HN -0.309 nan 8.210 nan 0.000 0.435 127 S N 2.889 118.598 115.700 0.016 0.000 2.646 127 S HA 0.744 5.214 4.470 -0.000 0.000 0.276 127 S C -0.659 174.073 174.600 0.221 0.000 1.222 127 S CA -0.523 57.739 58.200 0.102 0.000 1.014 127 S CB 1.500 64.744 63.200 0.073 0.000 0.991 127 S HN 0.518 nan 8.310 nan 0.000 0.533 128 L N 1.738 123.095 121.223 0.223 0.000 2.436 128 L HA 0.827 5.167 4.340 -0.000 0.000 0.268 128 L C -0.903 175.983 176.870 0.026 0.000 0.974 128 L CA -0.199 54.715 54.840 0.124 0.000 0.826 128 L CB 1.437 43.505 42.059 0.015 0.000 1.291 128 L HN 0.738 nan 8.230 nan 0.000 0.406 129 A N 2.713 125.367 122.820 -0.277 0.000 2.435 129 A HA 0.973 5.293 4.320 -0.000 0.000 0.304 129 A C -0.600 176.557 177.584 -0.712 0.000 1.064 129 A CA -0.030 51.723 52.037 -0.474 0.000 0.727 129 A CB 1.740 20.324 19.000 -0.694 0.000 1.284 129 A HN 0.997 nan 8.150 nan 0.000 0.415 130 G N -0.272 108.185 108.800 -0.571 0.000 2.701 130 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 130 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 130 G C -1.024 173.619 174.900 -0.429 0.000 1.410 130 G CA -0.160 44.583 45.100 -0.595 0.000 1.014 130 G HN 0.869 nan 8.290 nan 0.000 0.509 131 T N 0.309 114.620 114.554 -0.406 0.000 2.863 131 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 131 T C 0.854 175.511 174.700 -0.073 0.000 1.009 131 T CA 1.039 63.045 62.100 -0.157 0.000 0.989 131 T CB 1.327 70.194 68.868 -0.001 0.000 1.004 131 T HN 1.722 nan 8.240 nan 0.000 0.455 132 S N 3.004 118.688 115.700 -0.026 0.000 4.139 132 S HA -0.333 4.137 4.470 -0.000 0.000 0.603 132 S C 1.996 176.616 174.600 0.034 0.000 1.897 132 S CA 2.044 60.289 58.200 0.075 0.000 4.241 132 S CB -1.767 61.560 63.200 0.211 0.000 0.221 132 S HN 1.724 nan 8.310 nan 0.000 0.488 133 A N 1.026 123.866 122.820 0.033 0.000 1.948 133 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 133 A C 2.527 180.075 177.584 -0.061 0.000 1.177 133 A CA 2.736 54.767 52.037 -0.010 0.000 0.636 133 A CB -1.630 17.366 19.000 -0.007 0.000 0.815 133 A HN 1.699 nan 8.150 nan 0.000 0.449 134 G N -1.149 107.589 108.800 -0.103 0.000 2.471 134 G HA2 0.095 4.054 3.960 -0.000 0.000 0.219 134 G HA3 0.095 4.054 3.960 -0.000 0.000 0.219 134 G C 1.564 176.354 174.900 -0.182 0.000 1.125 134 G CA 1.253 46.246 45.100 -0.178 0.000 0.775 134 G HN 0.791 nan 8.290 nan 0.000 0.548 135 A N 1.082 123.816 122.820 -0.144 0.000 1.898 135 A HA 0.460 4.780 4.320 -0.000 0.000 0.214 135 A C 2.772 180.294 177.584 -0.102 0.000 1.183 135 A CA 1.704 53.666 52.037 -0.125 0.000 0.622 135 A CB -0.671 18.271 19.000 -0.097 0.000 0.824 135 A HN 0.641 nan 8.150 nan 0.000 0.444 136 A N 0.219 122.995 122.820 -0.073 0.000 1.978 136 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 136 A C 2.134 179.670 177.584 -0.080 0.000 1.170 136 A CA 1.973 53.973 52.037 -0.061 0.000 0.636 136 A CB -1.196 17.784 19.000 -0.033 0.000 0.810 136 A HN 1.184 nan 8.150 nan 0.000 0.448 137 V N -3.252 116.608 119.914 -0.090 0.000 3.444 137 V HA -0.101 4.019 4.120 -0.000 0.000 0.271 137 V C 1.901 177.930 176.094 -0.108 0.000 1.188 137 V CA 1.330 63.572 62.300 -0.096 0.000 1.168 137 V CB -0.877 30.892 31.823 -0.091 0.000 0.810 137 V HN 0.416 nan 8.190 nan 0.000 0.500 138 M N 1.452 120.978 119.600 -0.122 0.000 2.175 138 M HA 0.153 4.633 4.480 -0.000 0.000 0.264 138 M C 1.478 177.701 176.300 -0.129 0.000 1.063 138 M CA 1.389 56.604 55.300 -0.141 0.000 1.119 138 M CB -1.133 31.356 32.600 -0.185 0.000 1.377 138 M HN 0.565 nan 8.290 nan 0.000 0.415 139 G N -1.738 106.994 108.800 -0.114 0.000 2.599 139 G HA2 0.100 4.060 3.960 -0.000 0.000 0.264 139 G HA3 0.100 4.060 3.960 -0.000 0.000 0.264 139 G C 0.391 175.246 174.900 -0.075 0.000 1.200 139 G CA -0.157 44.894 45.100 -0.081 0.000 0.896 139 G HN 0.388 nan 8.290 nan 0.000 0.536 140 H N -0.716 118.265 119.070 -0.149 0.000 2.363 140 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 140 H C 0.539 175.651 175.328 -0.360 0.000 1.074 140 H CA 1.136 57.035 56.048 -0.249 0.000 1.354 140 H CB -0.035 29.548 29.762 -0.299 0.000 1.397 140 H HN 0.402 nan 8.280 nan 0.000 0.516 141 H N 0.343 119.256 119.070 -0.262 0.000 2.489 141 H HA 0.253 4.809 4.556 -0.000 0.000 0.322 141 H C -0.374 174.817 175.328 -0.228 0.000 1.091 141 H CA -0.286 55.556 56.048 -0.343 0.000 1.291 141 H CB 1.126 30.604 29.762 -0.473 0.000 1.436 141 H HN 0.350 nan 8.280 nan 0.000 0.480 142 M N 3.767 123.314 119.600 -0.089 0.000 2.464 142 M HA 0.401 4.881 4.480 -0.000 0.000 0.308 142 M C -1.225 175.055 176.300 -0.034 0.000 1.127 142 M CA -0.809 54.449 55.300 -0.071 0.000 0.913 142 M CB 1.616 34.160 32.600 -0.095 0.000 1.689 142 M HN 0.437 nan 8.290 nan 0.000 0.445 143 I N 4.541 125.098 120.570 -0.022 0.000 2.308 143 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 143 I C 0.824 176.936 176.117 -0.008 0.000 1.078 143 I CA -0.118 61.181 61.300 -0.002 0.000 1.292 143 I CB 1.284 39.292 38.000 0.012 0.000 1.423 143 I HN 0.954 nan 8.210 nan 0.000 0.493 144 A N 5.079 127.895 122.820 -0.008 0.000 2.195 144 A HA 0.586 4.906 4.320 -0.000 0.000 0.210 144 A C 0.995 178.574 177.584 -0.008 0.000 1.165 144 A CA 0.682 52.711 52.037 -0.012 0.000 0.806 144 A CB 0.068 19.059 19.000 -0.016 0.000 0.847 144 A HN 0.811 nan 8.150 nan 0.000 0.482 145 G N -3.437 105.361 108.800 -0.003 0.000 2.320 145 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 145 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 145 G C -0.329 174.569 174.900 -0.004 0.000 1.306 145 G CA 0.080 45.176 45.100 -0.007 0.000 0.836 145 G HN 1.793 nan 8.290 nan 0.000 0.517 146 G N -1.625 107.168 108.800 -0.013 0.000 2.339 146 G HA2 0.554 4.514 3.960 -0.000 0.000 0.381 146 G HA3 0.554 4.514 3.960 -0.000 0.000 0.381 146 G C -0.497 174.386 174.900 -0.028 0.000 1.400 146 G CA 0.463 45.553 45.100 -0.016 0.000 1.002 146 G HN 1.562 nan 8.290 nan 0.000 0.633 147 S N -1.181 114.496 115.700 -0.038 0.000 2.786 147 S HA 0.950 5.420 4.470 -0.000 0.000 0.307 147 S C 0.497 175.060 174.600 -0.063 0.000 1.121 147 S CA 0.098 58.265 58.200 -0.054 0.000 0.975 147 S CB 1.549 64.710 63.200 -0.065 0.000 1.220 147 S HN 1.902 nan 8.310 nan 0.000 0.550 148 S N -1.229 114.426 115.700 -0.075 0.000 2.811 148 S HA 0.781 5.251 4.470 -0.000 0.000 0.311 148 S C 0.594 175.136 174.600 -0.096 0.000 1.152 148 S CA -0.149 58.001 58.200 -0.083 0.000 0.864 148 S CB 0.753 63.903 63.200 -0.083 0.000 1.226 148 S HN 1.970 nan 8.310 nan 0.000 0.541 149 G N -0.070 108.674 108.800 -0.093 0.000 2.160 149 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.251 149 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.251 149 G C -0.367 174.436 174.900 -0.163 0.000 1.008 149 G CA 0.520 45.559 45.100 -0.102 0.000 0.724 149 G HN 0.851 nan 8.290 nan 0.000 0.514 150 E N -0.689 119.396 120.200 -0.192 0.000 2.367 150 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 150 E C 0.571 177.046 176.600 -0.207 0.000 0.903 150 E CA -1.256 54.923 56.400 -0.369 0.000 0.764 150 E CB 1.280 30.726 29.700 -0.422 0.000 1.252 150 E HN 0.377 nan 8.360 nan 0.000 0.446 151 W N 0.285 121.586 121.300 0.001 0.000 2.112 151 W HA 0.263 4.923 4.660 -0.000 0.000 0.349 151 W C -2.506 174.016 176.519 0.005 0.000 1.289 151 W CA -2.038 55.310 57.345 0.006 0.000 1.256 151 W CB -0.997 28.470 29.460 0.012 0.000 1.148 151 W HN 0.203 nan 8.180 nan 0.000 0.590 152 P HA -0.011 nan 4.420 nan 0.000 0.264 152 P C -0.863 176.619 177.300 0.305 0.000 1.193 152 P CA 0.527 63.762 63.100 0.225 0.000 0.763 152 P CB 0.311 32.103 31.700 0.154 0.000 0.810 153 N N -0.055 118.773 118.700 0.213 0.000 2.598 153 N HA 0.292 5.032 4.740 -0.000 0.000 0.263 153 N C 0.384 175.953 175.510 0.100 0.000 1.254 153 N CA -1.083 52.089 53.050 0.204 0.000 0.863 153 N CB 1.207 39.896 38.487 0.337 0.000 1.586 153 N HN -0.067 nan 8.380 nan 0.000 0.491 154 R N 0.274 120.816 120.500 0.070 0.000 2.120 154 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 154 R C 1.528 177.846 176.300 0.031 0.000 1.123 154 R CA 1.650 57.770 56.100 0.035 0.000 0.975 154 R CB -0.495 29.812 30.300 0.012 0.000 0.866 154 R HN 0.749 nan 8.270 nan 0.000 0.446 155 A N 0.919 123.760 122.820 0.036 0.000 2.172 155 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 155 A C 1.929 179.514 177.584 0.002 0.000 1.154 155 A CA 0.657 52.704 52.037 0.017 0.000 0.701 155 A CB -0.205 18.805 19.000 0.017 0.000 0.789 155 A HN 0.186 nan 8.150 nan 0.000 0.465 156 L N -1.162 120.064 121.223 0.005 0.000 2.291 156 L HA 0.159 4.499 4.340 -0.000 0.000 0.214 156 L C 0.703 177.570 176.870 -0.005 0.000 1.120 156 L CA 1.186 56.017 54.840 -0.014 0.000 0.799 156 L CB 0.113 42.166 42.059 -0.011 0.000 0.925 156 L HN 0.165 nan 8.230 nan 0.000 0.446 157 V N -0.227 119.693 119.914 0.011 0.000 2.680 157 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 157 V C -1.373 174.732 176.094 0.017 0.000 1.052 157 V CA -0.899 61.411 62.300 0.017 0.000 0.908 157 V CB 1.912 33.754 31.823 0.032 0.000 1.001 157 V HN 0.083 nan 8.190 nan 0.000 0.431 158 D N 7.068 127.476 120.400 0.014 0.000 2.427 158 D HA 0.408 5.048 4.640 -0.000 0.000 0.226 158 D C -0.109 176.202 176.300 0.019 0.000 1.076 158 D CA -0.008 54.000 54.000 0.013 0.000 0.849 158 D CB 1.392 42.194 40.800 0.003 0.000 1.052 158 D HN 0.432 nan 8.370 nan 0.000 0.515 159 M N 1.387 121.007 119.600 0.034 0.000 2.314 159 M HA 0.683 5.163 4.480 -0.000 0.000 0.342 159 M C 0.124 176.440 176.300 0.026 0.000 1.171 159 M CA -0.511 54.816 55.300 0.044 0.000 1.098 159 M CB 1.806 34.467 32.600 0.102 0.000 1.559 159 M HN 0.398 nan 8.290 nan 0.000 0.459 160 A N 1.927 124.747 122.820 -0.000 0.000 2.529 160 A HA 0.781 5.101 4.320 -0.000 0.000 0.296 160 A C -1.422 176.098 177.584 -0.106 0.000 1.205 160 A CA -0.652 51.363 52.037 -0.036 0.000 0.671 160 A CB 1.093 20.068 19.000 -0.041 0.000 1.301 160 A HN 0.506 nan 8.150 nan 0.000 0.450 161 V N 1.104 120.925 119.914 -0.155 0.000 2.407 161 V HA 0.594 4.714 4.120 -0.000 0.000 0.278 161 V C 1.033 176.986 176.094 -0.234 0.000 1.037 161 V CA 0.349 62.468 62.300 -0.302 0.000 0.900 161 V CB 0.768 32.431 31.823 -0.267 0.000 0.983 161 V HN 1.258 nan 8.190 nan 0.000 0.459 162 G N 2.933 111.563 108.800 -0.284 0.000 2.606 162 G HA2 0.484 4.444 3.960 -0.000 0.000 0.262 162 G HA3 0.484 4.444 3.960 -0.000 0.000 0.262 162 G C 0.533 175.355 174.900 -0.130 0.000 1.394 162 G CA -0.702 44.295 45.100 -0.172 0.000 1.044 162 G HN 0.617 nan 8.290 nan 0.000 0.553 163 L N 0.315 121.485 121.223 -0.089 0.000 2.509 163 L HA 0.211 4.550 4.340 -0.000 0.000 0.222 163 L C 1.953 178.805 176.870 -0.029 0.000 1.123 163 L CA 0.688 55.495 54.840 -0.055 0.000 0.856 163 L CB -0.158 41.865 42.059 -0.059 0.000 0.985 163 L HN 0.880 nan 8.230 nan 0.000 0.456 164 G N 0.536 109.321 108.800 -0.024 0.000 2.221 164 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 164 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 164 G C 0.760 175.649 174.900 -0.018 0.000 1.041 164 G CA 0.262 45.369 45.100 0.012 0.000 0.807 164 G HN 0.186 nan 8.290 nan 0.000 0.502 165 I N -0.756 119.785 120.570 -0.048 0.000 2.252 165 I HA 0.003 4.173 4.170 -0.000 0.000 0.245 165 I C 1.482 177.560 176.117 -0.066 0.000 1.102 165 I CA 1.182 62.451 61.300 -0.052 0.000 1.385 165 I CB -0.932 37.014 38.000 -0.090 0.000 1.064 165 I HN 0.124 nan 8.210 nan 0.000 0.414 166 V N 3.633 123.471 119.914 -0.126 0.000 2.448 166 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 166 V C -2.303 173.747 176.094 -0.074 0.000 1.025 166 V CA -1.626 60.571 62.300 -0.172 0.000 0.859 166 V CB 1.503 33.061 31.823 -0.443 0.000 0.988 166 V HN 0.066 nan 8.190 nan 0.000 0.431 167 P HA 0.169 nan 4.420 nan 0.000 0.271 167 P C -0.045 177.287 177.300 0.054 0.000 1.216 167 P CA 0.303 63.422 63.100 0.032 0.000 0.776 167 P CB 0.542 32.277 31.700 0.059 0.000 0.881 168 E N 0.066 120.305 120.200 0.066 0.000 2.476 168 E HA -0.204 4.146 4.350 -0.000 0.000 0.251 168 E C 0.350 177.002 176.600 0.088 0.000 1.130 168 E CA 0.852 57.306 56.400 0.090 0.000 0.736 168 E CB -2.273 27.485 29.700 0.098 0.000 1.298 168 E HN 0.662 nan 8.360 nan 0.000 0.400 169 I N -3.778 116.822 120.570 0.051 0.000 2.892 169 I HA 0.733 4.903 4.170 -0.000 0.000 0.306 169 I C -0.412 175.705 176.117 -0.000 0.000 1.078 169 I CA -1.359 59.961 61.300 0.033 0.000 1.032 169 I CB 2.498 40.511 38.000 0.022 0.000 1.229 169 I HN -0.122 nan 8.210 nan 0.000 0.435 170 V N 5.366 125.269 119.914 -0.019 0.000 2.531 170 V HA 0.564 4.684 4.120 -0.000 0.000 0.301 170 V C -0.713 175.334 176.094 -0.079 0.000 1.034 170 V CA -0.396 61.880 62.300 -0.040 0.000 0.865 170 V CB 1.914 33.724 31.823 -0.022 0.000 0.995 170 V HN 0.641 nan 8.190 nan 0.000 0.424 171 V N 5.998 125.859 119.914 -0.089 0.000 2.472 171 V HA 0.590 4.709 4.120 -0.000 0.000 0.290 171 V C -0.312 175.727 176.094 -0.092 0.000 1.037 171 V CA -0.319 61.910 62.300 -0.117 0.000 0.908 171 V CB 1.761 33.517 31.823 -0.111 0.000 0.985 171 V HN 0.948 nan 8.190 nan 0.000 0.454 172 D N 2.204 122.526 120.400 -0.130 0.000 2.490 172 D HA 0.722 5.362 4.640 -0.000 0.000 0.232 172 D C -0.715 175.578 176.300 -0.013 0.000 1.053 172 D CA -0.377 53.606 54.000 -0.027 0.000 0.914 172 D CB 2.402 43.254 40.800 0.087 0.000 1.431 172 D HN 0.655 nan 8.370 nan 0.000 0.483 173 Q N -0.509 119.355 119.800 0.107 0.000 2.615 173 Q HA 0.448 4.788 4.340 -0.000 0.000 0.298 173 Q C -0.524 175.623 176.000 0.245 0.000 1.023 173 Q CA -0.668 55.202 55.803 0.112 0.000 0.768 173 Q CB 0.732 29.501 28.738 0.052 0.000 1.500 173 Q HN 0.483 nan 8.270 nan 0.000 0.441 174 H N -0.144 118.982 119.070 0.094 0.000 2.594 174 H HA -0.220 4.336 4.556 -0.000 0.000 0.316 174 H C -0.158 175.239 175.328 0.116 0.000 1.107 174 H CA 0.805 56.908 56.048 0.091 0.000 1.133 174 H CB -0.858 28.936 29.762 0.053 0.000 1.459 174 H HN 0.619 nan 8.280 nan 0.000 0.411 175 F N 1.012 120.989 119.950 0.044 0.000 2.000 175 F HA -0.153 4.373 4.527 -0.000 0.000 0.295 175 F C 2.489 178.249 175.800 -0.067 0.000 1.159 175 F CA 2.233 60.207 58.000 -0.042 0.000 1.171 175 F CB -0.455 38.477 39.000 -0.114 0.000 0.971 175 F HN 0.245 nan 8.300 nan 0.000 0.479 176 H N -0.528 118.521 119.070 -0.035 0.000 2.462 176 H HA -0.051 4.504 4.556 -0.000 0.000 0.292 176 H C 1.716 176.997 175.328 -0.078 0.000 1.049 176 H CA 1.492 57.446 56.048 -0.156 0.000 1.334 176 H CB -0.320 29.435 29.762 -0.012 0.000 1.404 176 H HN 0.340 nan 8.280 nan 0.000 0.544 177 N N 0.338 119.107 118.700 0.116 0.000 2.223 177 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 177 N C 0.913 176.448 175.510 0.041 0.000 1.016 177 N CA 0.993 54.098 53.050 0.092 0.000 0.863 177 N CB 0.125 38.693 38.487 0.134 0.000 0.983 177 N HN 0.250 nan 8.380 nan 0.000 0.429 178 R N 0.379 120.883 120.500 0.007 0.000 2.546 178 R HA 0.219 4.559 4.340 -0.000 0.000 0.320 178 R C -0.490 175.748 176.300 -0.103 0.000 1.021 178 R CA -0.243 55.837 56.100 -0.034 0.000 1.088 178 R CB 0.067 30.358 30.300 -0.015 0.000 1.278 178 R HN 0.155 nan 8.270 nan 0.000 0.557 179 N N 1.886 120.488 118.700 -0.163 0.000 2.725 179 N HA -0.166 4.573 4.740 -0.000 0.000 0.251 179 N C 0.090 175.418 175.510 -0.302 0.000 1.031 179 N CA 0.497 53.413 53.050 -0.224 0.000 0.720 179 N CB -0.445 37.973 38.487 -0.115 0.000 0.930 179 N HN 0.228 nan 8.380 nan 0.000 0.543 180 R N -0.037 120.162 120.500 -0.502 0.000 2.334 180 R HA 0.199 4.539 4.340 -0.000 0.000 0.220 180 R C 1.998 178.096 176.300 -0.336 0.000 0.917 180 R CA -0.216 55.680 56.100 -0.340 0.000 1.073 180 R CB -0.162 30.067 30.300 -0.119 0.000 1.056 180 R HN 0.519 nan 8.270 nan 0.000 0.506 181 M N 0.317 119.576 119.600 -0.568 0.000 2.108 181 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 181 M C 1.909 178.219 176.300 0.017 0.000 1.066 181 M CA 1.958 57.168 55.300 -0.150 0.000 1.107 181 M CB -0.041 32.484 32.600 -0.125 0.000 1.356 181 M HN 0.193 nan 8.290 nan 0.000 0.406 182 A N 1.096 123.901 122.820 -0.024 0.000 1.902 182 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 182 A C 2.034 179.644 177.584 0.042 0.000 1.181 182 A CA 1.961 54.015 52.037 0.028 0.000 0.623 182 A CB -0.795 18.214 19.000 0.015 0.000 0.818 182 A HN 0.735 nan 8.150 nan 0.000 0.443 183 R N -0.728 119.787 120.500 0.025 0.000 2.115 183 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 183 R C 1.882 178.224 176.300 0.071 0.000 1.111 183 R CA 1.510 57.633 56.100 0.040 0.000 0.976 183 R CB -0.678 29.635 30.300 0.022 0.000 0.870 183 R HN 0.363 nan 8.270 nan 0.000 0.445 184 L N 1.367 122.659 121.223 0.115 0.000 2.056 184 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 184 L C 2.150 179.073 176.870 0.087 0.000 1.078 184 L CA 1.480 56.391 54.840 0.119 0.000 0.749 184 L CB -0.358 41.822 42.059 0.202 0.000 0.901 184 L HN 0.238 nan 8.230 nan 0.000 0.433 185 L N -1.034 120.246 121.223 0.095 0.000 2.079 185 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 185 L C 2.458 179.365 176.870 0.061 0.000 1.081 185 L CA 1.410 56.296 54.840 0.077 0.000 0.752 185 L CB -0.667 41.443 42.059 0.085 0.000 0.896 185 L HN 0.254 nan 8.230 nan 0.000 0.433 186 S N -0.224 115.514 115.700 0.063 0.000 2.368 186 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 186 S C 2.195 176.820 174.600 0.042 0.000 1.029 186 S CA 1.129 59.360 58.200 0.051 0.000 0.988 186 S CB -0.272 62.961 63.200 0.055 0.000 0.838 186 S HN 0.511 nan 8.310 nan 0.000 0.462 187 A N 1.445 124.300 122.820 0.058 0.000 1.898 187 A HA 0.012 4.331 4.320 -0.000 0.000 0.216 187 A C 2.061 179.701 177.584 0.094 0.000 1.181 187 A CA 1.096 53.184 52.037 0.086 0.000 0.620 187 A CB -0.679 18.366 19.000 0.075 0.000 0.819 187 A HN 0.469 nan 8.150 nan 0.000 0.442 188 I N -0.517 120.090 120.570 0.062 0.000 2.361 188 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 188 I C 2.758 178.883 176.117 0.014 0.000 1.133 188 I CA 1.311 62.642 61.300 0.051 0.000 1.413 188 I CB -0.089 37.937 38.000 0.043 0.000 1.073 188 I HN 0.405 nan 8.210 nan 0.000 0.424 189 S N 0.322 116.018 115.700 -0.006 0.000 2.382 189 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 189 S C 2.134 176.666 174.600 -0.114 0.000 1.027 189 S CA 2.110 60.280 58.200 -0.050 0.000 0.991 189 S CB -0.386 62.792 63.200 -0.037 0.000 0.823 189 S HN 0.611 nan 8.310 nan 0.000 0.469 190 T N -1.616 112.844 114.554 -0.156 0.000 2.985 190 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 190 T C 0.566 174.864 174.700 -0.670 0.000 1.076 190 T CA 0.719 62.587 62.100 -0.387 0.000 1.135 190 T CB -0.291 68.322 68.868 -0.425 0.000 0.890 190 T HN 0.516 nan 8.240 nan 0.000 0.480 191 H N 0.982 119.987 119.070 -0.108 0.000 2.511 191 H HA 0.259 4.815 4.556 -0.000 0.000 0.228 191 H C -2.282 173.007 175.328 -0.065 0.000 1.424 191 H CA -1.662 54.307 56.048 -0.131 0.000 1.321 191 H CB 1.226 30.851 29.762 -0.228 0.000 1.720 191 H HN 0.285 nan 8.280 nan 0.000 0.512 192 P HA -0.086 nan 4.420 nan 0.000 0.237 192 P C 1.337 178.665 177.300 0.046 0.000 1.178 192 P CA 0.634 63.749 63.100 0.025 0.000 0.766 192 P CB 0.431 32.126 31.700 -0.008 0.000 0.876 193 E N 0.535 120.769 120.200 0.058 0.000 2.347 193 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 193 E C 0.416 177.066 176.600 0.083 0.000 1.008 193 E CA 0.361 56.803 56.400 0.070 0.000 0.852 193 E CB -0.663 29.081 29.700 0.073 0.000 0.783 193 E HN 0.331 nan 8.360 nan 0.000 0.505 194 L N 1.923 123.197 121.223 0.086 0.000 2.292 194 L HA 0.265 4.605 4.340 -0.000 0.000 0.284 194 L C 0.038 176.950 176.870 0.071 0.000 1.065 194 L CA -1.152 53.737 54.840 0.082 0.000 0.806 194 L CB 1.194 43.294 42.059 0.069 0.000 1.175 194 L HN 0.057 nan 8.230 nan 0.000 0.431 195 L N 3.091 124.363 121.223 0.082 0.000 2.361 195 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 195 L C 0.571 177.450 176.870 0.014 0.000 1.113 195 L CA 0.348 55.230 54.840 0.071 0.000 0.849 195 L CB 0.859 42.992 42.059 0.122 0.000 1.155 195 L HN 0.578 nan 8.230 nan 0.000 0.452 196 G N 5.646 114.431 108.800 -0.026 0.000 2.370 196 G HA2 0.498 4.458 3.960 -0.000 0.000 0.272 196 G HA3 0.498 4.458 3.960 -0.000 0.000 0.272 196 G C -1.100 173.659 174.900 -0.235 0.000 1.208 196 G CA -0.476 44.565 45.100 -0.098 0.000 0.856 196 G HN 0.518 nan 8.290 nan 0.000 0.500 197 L N 2.361 123.394 121.223 -0.316 0.000 2.342 197 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 197 L C 0.659 177.172 176.870 -0.596 0.000 0.997 197 L CA -0.271 54.250 54.840 -0.531 0.000 0.838 197 L CB 1.966 43.767 42.059 -0.429 0.000 1.224 197 L HN 0.591 nan 8.230 nan 0.000 0.416 198 G N 5.180 113.426 108.800 -0.923 0.000 2.356 198 G HA2 0.608 4.567 3.960 -0.000 0.000 0.312 198 G HA3 0.608 4.567 3.960 -0.000 0.000 0.312 198 G C -0.437 173.912 174.900 -0.918 0.000 1.096 198 G CA -0.237 43.891 45.100 -1.620 0.000 0.950 198 G HN 0.465 nan 8.290 nan 0.000 0.428 199 I N 2.746 123.070 120.570 -0.410 0.000 2.362 199 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 199 I C -0.528 175.617 176.117 0.047 0.000 0.994 199 I CA -0.974 60.242 61.300 -0.141 0.000 1.158 199 I CB 1.682 39.608 38.000 -0.123 0.000 1.315 199 I HN 0.288 nan 8.210 nan 0.000 0.451 200 D N 5.657 126.133 120.400 0.125 0.000 2.360 200 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 200 D C 0.255 176.585 176.300 0.048 0.000 1.184 200 D CA -0.125 53.974 54.000 0.164 0.000 0.930 200 D CB 0.699 41.621 40.800 0.203 0.000 1.161 200 D HN 0.445 nan 8.370 nan 0.000 0.447 201 E N 0.227 120.441 120.200 0.023 0.000 2.437 201 E HA -0.080 4.270 4.350 -0.000 0.000 0.263 201 E C 0.008 176.612 176.600 0.007 0.000 1.030 201 E CA 0.302 56.670 56.400 -0.053 0.000 0.934 201 E CB 0.252 29.950 29.700 -0.004 0.000 0.943 201 E HN 0.350 nan 8.360 nan 0.000 0.444 202 D N 0.835 121.236 120.400 0.001 0.000 2.737 202 D HA -0.163 4.477 4.640 -0.000 0.000 0.233 202 D C -1.228 175.112 176.300 0.066 0.000 1.155 202 D CA 1.277 55.304 54.000 0.045 0.000 0.667 202 D CB -0.769 40.064 40.800 0.054 0.000 1.060 202 D HN 0.349 nan 8.370 nan 0.000 0.427 203 T N -0.563 114.027 114.554 0.059 0.000 2.896 203 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 203 T C -0.778 173.962 174.700 0.068 0.000 1.108 203 T CA -0.456 61.693 62.100 0.081 0.000 1.004 203 T CB 2.374 71.290 68.868 0.081 0.000 1.159 203 T HN 0.262 nan 8.240 nan 0.000 0.499 204 C N 1.874 121.226 119.300 0.086 0.000 2.686 204 C HA 0.837 5.297 4.460 -0.000 0.000 0.318 204 C C -0.663 174.377 174.990 0.083 0.000 1.160 204 C CA -0.434 58.634 59.018 0.084 0.000 1.396 204 C CB -0.264 27.547 27.740 0.118 0.000 1.924 204 C HN 1.129 nan 8.230 nan 0.000 0.471 205 A N 6.746 129.616 122.820 0.082 0.000 2.252 205 A HA 0.664 4.984 4.320 -0.000 0.000 0.309 205 A C -0.398 177.304 177.584 0.196 0.000 1.285 205 A CA -0.284 51.819 52.037 0.110 0.000 0.900 205 A CB 0.399 19.463 19.000 0.107 0.000 1.157 205 A HN 1.089 nan 8.150 nan 0.000 0.536 206 M N 3.944 123.620 119.600 0.127 0.000 2.066 206 M HA 0.529 5.009 4.480 -0.000 0.000 0.340 206 M C -1.779 174.588 176.300 0.111 0.000 1.053 206 M CA -0.366 55.035 55.300 0.168 0.000 0.983 206 M CB 0.082 32.751 32.600 0.115 0.000 1.520 206 M HN 0.590 nan 8.290 nan 0.000 0.428 207 F N 4.350 124.330 119.950 0.050 0.000 2.444 207 F HA 0.260 4.788 4.527 0.000 0.000 0.360 207 F C 0.758 176.575 175.800 0.029 0.000 1.106 207 F CA -0.237 57.789 58.000 0.045 0.000 1.170 207 F CB 0.560 39.583 39.000 0.038 0.000 1.113 207 F HN 0.489 nan 8.300 nan 0.000 0.521 208 E N 3.188 123.442 120.200 0.090 0.000 2.283 208 E HA 0.252 4.602 4.350 -0.000 0.000 0.267 208 E C 0.888 177.523 176.600 0.058 0.000 1.045 208 E CA -0.640 55.794 56.400 0.057 0.000 0.884 208 E CB 0.983 30.686 29.700 0.005 0.000 1.106 208 E HN 0.526 nan 8.360 nan 0.000 0.408 209 R N 1.256 121.776 120.500 0.034 0.000 2.193 209 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 209 R C 1.078 177.387 176.300 0.014 0.000 1.110 209 R CA 1.059 57.169 56.100 0.017 0.000 0.988 209 R CB -0.356 29.943 30.300 -0.001 0.000 0.871 209 R HN 0.555 nan 8.270 nan 0.000 0.458 210 D N -0.943 119.465 120.400 0.013 0.000 2.363 210 D HA -0.007 4.633 4.640 -0.000 0.000 0.226 210 D C 1.147 177.463 176.300 0.026 0.000 1.020 210 D CA 0.947 54.956 54.000 0.014 0.000 0.892 210 D CB -0.070 40.735 40.800 0.010 0.000 0.900 210 D HN 0.285 nan 8.370 nan 0.000 0.531 211 G N -0.165 108.655 108.800 0.033 0.000 2.194 211 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 211 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 211 G C 0.382 175.282 174.900 -0.001 0.000 0.987 211 G CA 0.352 45.480 45.100 0.048 0.000 0.635 211 G HN 0.849 nan 8.290 nan 0.000 0.520 212 S N -0.702 114.959 115.700 -0.064 0.000 2.617 212 S HA 0.721 5.191 4.470 -0.000 0.000 0.269 212 S C -0.070 174.384 174.600 -0.243 0.000 1.292 212 S CA -0.119 57.953 58.200 -0.214 0.000 1.010 212 S CB 2.477 65.498 63.200 -0.299 0.000 0.944 212 S HN 1.090 nan 8.310 nan 0.000 0.536 213 V N 2.103 121.834 119.914 -0.305 0.000 2.407 213 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 213 V C -0.071 175.924 176.094 -0.166 0.000 1.018 213 V CA -0.733 61.363 62.300 -0.340 0.000 0.842 213 V CB 1.110 32.673 31.823 -0.433 0.000 0.996 213 V HN 0.985 nan 8.190 nan 0.000 0.426 214 K N 3.888 124.223 120.400 -0.109 0.000 2.183 214 K HA 0.663 4.983 4.320 -0.000 0.000 0.274 214 K C -0.899 175.698 176.600 -0.005 0.000 1.009 214 K CA -0.426 55.826 56.287 -0.058 0.000 0.888 214 K CB 1.685 34.151 32.500 -0.056 0.000 1.078 214 K HN 0.477 nan 8.250 nan 0.000 0.459 215 V N 6.590 126.509 119.914 0.009 0.000 2.465 215 V HA 0.369 4.489 4.120 -0.000 0.000 0.279 215 V C 0.128 176.214 176.094 -0.014 0.000 1.045 215 V CA -0.569 61.760 62.300 0.047 0.000 0.938 215 V CB 0.749 32.633 31.823 0.103 0.000 0.986 215 V HN 0.732 nan 8.190 nan 0.000 0.467 216 I N 1.857 122.473 120.570 0.076 0.000 2.647 216 I HA 1.030 5.200 4.170 -0.000 0.000 0.295 216 I C 0.176 176.472 176.117 0.299 0.000 1.078 216 I CA -0.298 61.117 61.300 0.192 0.000 1.048 216 I CB 2.080 40.175 38.000 0.159 0.000 1.239 216 I HN 0.876 nan 8.210 nan 0.000 0.421 217 G N 4.176 113.254 108.800 0.462 0.000 2.337 217 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.197 217 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.197 217 G C -0.153 174.817 174.900 0.117 0.000 1.238 217 G CA 0.268 45.488 45.100 0.200 0.000 1.119 217 G HN 0.903 nan 8.290 nan 0.000 0.514 218 Q N -0.390 119.458 119.800 0.080 0.000 2.302 218 Q HA 0.344 4.684 4.340 -0.000 0.000 0.202 218 Q C 1.568 177.605 176.000 0.061 0.000 0.936 218 Q CA 1.839 57.671 55.803 0.048 0.000 0.886 218 Q CB -0.200 28.562 28.738 0.040 0.000 0.986 218 Q HN 1.024 nan 8.270 nan 0.000 0.487 219 G N -0.386 108.464 108.800 0.084 0.000 3.247 219 G HA2 0.387 4.346 3.960 -0.000 0.000 0.163 219 G HA3 0.387 4.346 3.960 -0.000 0.000 0.163 219 G C -0.593 174.370 174.900 0.106 0.000 1.206 219 G CA 0.268 45.420 45.100 0.087 0.000 0.918 219 G HN 0.307 nan 8.290 nan 0.000 0.625 220 T N -2.830 111.803 114.554 0.131 0.000 2.916 220 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 220 T C -1.171 173.611 174.700 0.136 0.000 1.055 220 T CA -0.648 61.539 62.100 0.145 0.000 1.009 220 T CB 1.904 70.865 68.868 0.155 0.000 1.118 220 T HN 0.501 nan 8.240 nan 0.000 0.497 221 V N 1.958 121.929 119.914 0.095 0.000 2.448 221 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 221 V C -0.094 175.957 176.094 -0.071 0.000 1.025 221 V CA -0.769 61.488 62.300 -0.073 0.000 0.859 221 V CB 1.844 33.577 31.823 -0.150 0.000 0.988 221 V HN 1.085 nan 8.190 nan 0.000 0.431 222 S N 5.009 120.562 115.700 -0.244 0.000 2.429 222 S HA 0.636 5.106 4.470 -0.000 0.000 0.302 222 S C -0.673 173.711 174.600 -0.359 0.000 1.115 222 S CA -0.257 57.865 58.200 -0.130 0.000 1.095 222 S CB 0.351 63.529 63.200 -0.038 0.000 0.987 222 S HN 0.477 nan 8.310 nan 0.000 0.474 223 F N 2.486 122.334 119.950 -0.170 0.000 2.334 223 F HA 0.383 4.911 4.527 0.001 0.000 0.367 223 F C -0.004 175.711 175.800 -0.143 0.000 1.115 223 F CA -0.722 57.121 58.000 -0.261 0.000 1.116 223 F CB 0.954 39.645 39.000 -0.516 0.000 1.230 223 F HN 0.185 nan 8.300 nan 0.000 0.484 224 V N 2.923 122.834 119.914 -0.005 0.000 2.334 224 V HA 0.269 4.389 4.120 -0.000 0.000 0.281 224 V C -0.758 175.365 176.094 0.048 0.000 1.016 224 V CA -0.563 61.756 62.300 0.033 0.000 0.832 224 V CB 1.375 33.207 31.823 0.015 0.000 0.999 224 V HN 0.531 nan 8.190 nan 0.000 0.439 225 D N 4.274 124.720 120.400 0.076 0.000 2.471 225 D HA 0.594 5.233 4.640 -0.000 0.000 0.245 225 D C 0.335 176.682 176.300 0.078 0.000 1.116 225 D CA -0.383 53.669 54.000 0.087 0.000 0.853 225 D CB 2.115 42.987 40.800 0.121 0.000 1.123 225 D HN 0.537 nan 8.370 nan 0.000 0.540 226 A N 4.211 127.071 122.820 0.067 0.000 2.500 226 A HA 0.154 4.474 4.320 -0.000 0.000 0.267 226 A C 1.644 179.260 177.584 0.054 0.000 1.290 226 A CA -0.212 51.859 52.037 0.057 0.000 0.928 226 A CB -0.007 19.018 19.000 0.042 0.000 1.066 226 A HN 0.548 nan 8.150 nan 0.000 0.516 227 R N 0.099 120.638 120.500 0.065 0.000 2.189 227 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 227 R C 0.029 176.362 176.300 0.054 0.000 1.092 227 R CA 1.150 57.286 56.100 0.060 0.000 0.989 227 R CB 0.088 30.432 30.300 0.073 0.000 0.876 227 R HN 0.362 nan 8.270 nan 0.000 0.457 228 D N 0.297 120.731 120.400 0.058 0.000 2.501 228 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 228 D C -0.080 176.256 176.300 0.060 0.000 1.198 228 D CA -0.141 53.892 54.000 0.055 0.000 0.830 228 D CB 0.323 41.156 40.800 0.054 0.000 1.014 228 D HN 0.138 nan 8.370 nan 0.000 0.496 229 M N 1.481 121.116 119.600 0.057 0.000 2.260 229 M HA -0.083 4.397 4.480 -0.000 0.000 0.348 229 M C 1.412 177.755 176.300 0.072 0.000 1.342 229 M CA 0.358 55.696 55.300 0.065 0.000 1.040 229 M CB 0.809 33.429 32.600 0.034 0.000 1.810 229 M HN -0.134 nan 8.290 nan 0.000 0.453 230 S N 4.573 120.345 115.700 0.120 0.000 2.458 230 S HA 0.075 4.545 4.470 -0.000 0.000 0.223 230 S C -0.167 174.544 174.600 0.186 0.000 1.019 230 S CA 0.055 58.339 58.200 0.141 0.000 0.937 230 S CB 0.071 63.368 63.200 0.161 0.000 0.788 230 S HN 0.819 nan 8.310 nan 0.000 0.511 231 Y N 0.026 120.307 120.300 -0.032 0.000 2.573 231 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 231 Y C -1.250 174.489 175.900 -0.268 0.000 1.170 231 Y CA -0.536 57.463 58.100 -0.168 0.000 1.078 231 Y CB 1.361 39.666 38.460 -0.257 0.000 1.341 231 Y HN 0.055 nan 8.280 nan 0.000 0.459 232 T N 3.282 117.195 114.554 -1.069 0.000 2.916 232 T HA 0.252 4.602 4.350 -0.000 0.000 0.305 232 T C -0.236 173.747 174.700 -1.194 0.000 1.119 232 T CA -0.414 61.153 62.100 -0.888 0.000 1.008 232 T CB 0.690 69.317 68.868 -0.401 0.000 1.129 232 T HN 0.792 nan 8.240 nan 0.000 0.480 233 N N 2.644 120.952 118.700 -0.654 0.000 2.449 233 N HA 0.134 4.874 4.740 -0.000 0.000 0.191 233 N C 1.729 177.110 175.510 -0.215 0.000 1.161 233 N CA 0.747 53.600 53.050 -0.329 0.000 0.863 233 N CB -0.387 38.061 38.487 -0.065 0.000 0.980 233 N HN 0.595 nan 8.380 nan 0.000 0.458 234 A N 1.042 123.721 122.820 -0.234 0.000 1.917 234 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 234 A C 2.371 179.883 177.584 -0.120 0.000 1.182 234 A CA 2.052 54.000 52.037 -0.149 0.000 0.633 234 A CB -1.148 17.762 19.000 -0.150 0.000 0.819 234 A HN 0.483 nan 8.150 nan 0.000 0.448 235 A N -1.051 121.688 122.820 -0.134 0.000 2.172 235 A HA 0.201 4.520 4.320 -0.000 0.000 0.216 235 A C 1.912 179.458 177.584 -0.062 0.000 1.154 235 A CA 1.238 53.220 52.037 -0.092 0.000 0.701 235 A CB -0.403 18.543 19.000 -0.089 0.000 0.789 235 A HN 0.500 nan 8.150 nan 0.000 0.465 236 L N -0.721 120.465 121.223 -0.062 0.000 2.515 236 L HA 0.162 4.502 4.340 -0.000 0.000 0.223 236 L C 0.617 177.472 176.870 -0.024 0.000 1.079 236 L CA 0.045 54.866 54.840 -0.031 0.000 0.857 236 L CB 0.040 42.091 42.059 -0.012 0.000 1.050 236 L HN 0.290 nan 8.230 nan 0.000 0.476 237 V N -2.804 117.090 119.914 -0.033 0.000 2.994 237 V HA 0.843 4.963 4.120 -0.000 0.000 0.318 237 V C 0.546 176.633 176.094 -0.012 0.000 1.085 237 V CA -0.673 61.615 62.300 -0.021 0.000 0.998 237 V CB 1.064 32.871 31.823 -0.027 0.000 1.063 237 V HN 0.027 nan 8.190 nan 0.000 0.447 238 G N 0.300 109.101 108.800 0.002 0.000 2.651 238 G HA2 0.467 4.427 3.960 -0.000 0.000 0.260 238 G HA3 0.467 4.427 3.960 -0.000 0.000 0.260 238 G C 0.983 175.899 174.900 0.026 0.000 1.216 238 G CA -0.181 44.926 45.100 0.013 0.000 0.913 238 G HN 1.623 nan 8.290 nan 0.000 0.535 239 A N -0.161 122.676 122.820 0.029 0.000 2.067 239 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 239 A C 1.861 179.488 177.584 0.072 0.000 1.158 239 A CA 1.107 53.166 52.037 0.037 0.000 0.661 239 A CB -0.142 18.872 19.000 0.024 0.000 0.801 239 A HN 0.610 nan 8.150 nan 0.000 0.452 240 N N -0.338 118.417 118.700 0.091 0.000 2.230 240 N HA 0.258 4.998 4.740 -0.000 0.000 0.202 240 N C 0.248 175.922 175.510 0.273 0.000 1.119 240 N CA 0.521 53.660 53.050 0.148 0.000 0.851 240 N CB 0.454 39.003 38.487 0.104 0.000 0.990 240 N HN 0.435 nan 8.380 nan 0.000 0.497 241 A N 2.259 125.189 122.820 0.183 0.000 2.293 241 A HA 0.499 4.819 4.320 -0.000 0.000 0.302 241 A C -2.296 175.320 177.584 0.053 0.000 1.119 241 A CA -1.393 50.704 52.037 0.100 0.000 0.823 241 A CB 0.451 19.456 19.000 0.008 0.000 1.097 241 A HN -0.084 nan 8.150 nan 0.000 0.491 242 P HA 0.275 nan 4.420 nan 0.000 0.271 242 P C -0.932 176.286 177.300 -0.137 0.000 1.216 242 P CA 0.177 63.042 63.100 -0.392 0.000 0.776 242 P CB 0.577 31.668 31.700 -1.015 0.000 0.881 243 L N 2.187 123.398 121.223 -0.020 0.000 2.325 243 L HA 0.369 4.709 4.340 -0.000 0.000 0.279 243 L C 0.985 177.853 176.870 -0.003 0.000 1.054 243 L CA -0.452 54.380 54.840 -0.012 0.000 0.804 243 L CB 1.369 43.441 42.059 0.022 0.000 1.200 243 L HN 0.443 nan 8.230 nan 0.000 0.436 244 S N 3.722 119.416 115.700 -0.011 0.000 2.549 244 S HA 0.791 5.261 4.470 -0.000 0.000 0.297 244 S C -0.825 173.780 174.600 0.008 0.000 1.115 244 S CA -0.842 57.392 58.200 0.057 0.000 1.059 244 S CB 1.815 65.094 63.200 0.133 0.000 1.046 244 S HN 0.349 nan 8.310 nan 0.000 0.506 245 L N 3.230 124.535 121.223 0.137 0.000 2.504 245 L HA 0.400 4.740 4.340 -0.000 0.000 0.265 245 L C -0.662 176.380 176.870 0.287 0.000 0.975 245 L CA -0.195 54.708 54.840 0.105 0.000 0.864 245 L CB 0.865 42.968 42.059 0.074 0.000 1.212 245 L HN 0.919 nan 8.230 nan 0.000 0.416 246 H N 2.751 121.869 119.070 0.082 0.000 2.463 246 H HA 0.236 4.792 4.556 -0.000 0.000 0.332 246 H C 0.282 175.653 175.328 0.071 0.000 1.127 246 H CA -0.716 55.387 56.048 0.093 0.000 1.238 246 H CB 1.608 31.455 29.762 0.141 0.000 1.478 246 H HN 0.598 nan 8.280 nan 0.000 0.499 247 N N 1.502 120.303 118.700 0.169 0.000 2.783 247 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 247 N C -1.250 174.316 175.510 0.093 0.000 1.089 247 N CA 0.128 53.243 53.050 0.108 0.000 0.690 247 N CB -1.156 37.395 38.487 0.107 0.000 0.991 247 N HN 0.478 nan 8.380 nan 0.000 0.552 248 L N -0.246 121.032 121.223 0.092 0.000 2.417 248 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 248 L C 1.112 178.027 176.870 0.076 0.000 1.158 248 L CA -0.353 54.536 54.840 0.082 0.000 0.819 248 L CB 0.703 42.812 42.059 0.084 0.000 1.112 248 L HN 0.179 nan 8.230 nan 0.000 0.458 249 R N 2.542 123.090 120.500 0.079 0.000 2.393 249 R HA 0.614 4.953 4.340 -0.000 0.000 0.310 249 R C -1.490 174.866 176.300 0.093 0.000 0.968 249 R CA -0.502 55.647 56.100 0.081 0.000 0.867 249 R CB 1.264 31.616 30.300 0.086 0.000 1.124 249 R HN 0.416 nan 8.270 nan 0.000 0.450 250 L N 3.913 125.191 121.223 0.092 0.000 2.381 250 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 250 L C -1.534 175.404 176.870 0.112 0.000 0.988 250 L CA -0.213 54.691 54.840 0.106 0.000 0.824 250 L CB 1.956 44.077 42.059 0.103 0.000 1.263 250 L HN 0.699 nan 8.230 nan 0.000 0.410 251 N N 6.260 125.047 118.700 0.145 0.000 2.399 251 N HA 0.494 5.234 4.740 -0.000 0.000 0.284 251 N C -1.319 174.319 175.510 0.213 0.000 1.025 251 N CA -0.283 52.855 53.050 0.147 0.000 0.885 251 N CB 2.324 40.885 38.487 0.123 0.000 1.339 251 N HN 0.535 nan 8.380 nan 0.000 0.487 252 I N 3.148 123.820 120.570 0.171 0.000 2.330 252 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 252 I C -0.654 175.564 176.117 0.168 0.000 1.001 252 I CA -0.619 60.794 61.300 0.189 0.000 1.193 252 I CB 1.133 39.228 38.000 0.160 0.000 1.345 252 I HN 0.153 nan 8.210 nan 0.000 0.461 253 L N 7.352 128.703 121.223 0.213 0.000 2.333 253 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 253 L C 0.044 177.005 176.870 0.153 0.000 1.010 253 L CA -0.590 54.356 54.840 0.177 0.000 0.818 253 L CB 2.026 44.218 42.059 0.222 0.000 1.306 253 L HN 0.402 nan 8.230 nan 0.000 0.430 254 V N -1.834 118.155 119.914 0.126 0.000 3.181 254 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 254 V C -0.174 176.005 176.094 0.142 0.000 1.173 254 V CA -1.088 61.292 62.300 0.132 0.000 1.052 254 V CB 1.273 33.166 31.823 0.117 0.000 1.123 254 V HN 0.776 nan 8.190 nan 0.000 0.454 255 H N 0.554 119.666 119.070 0.070 0.000 3.167 255 H HA 0.385 4.941 4.556 -0.000 0.000 0.306 255 H C 1.290 176.655 175.328 0.063 0.000 0.965 255 H CA 2.258 58.346 56.048 0.067 0.000 1.408 255 H CB 0.217 30.015 29.762 0.059 0.000 1.406 255 H HN 1.667 nan 8.280 nan 0.000 0.576 256 G N 3.269 111.832 108.800 -0.395 0.000 2.217 256 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 256 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 256 G C 0.241 175.098 174.900 -0.071 0.000 0.990 256 G CA 0.260 45.208 45.100 -0.253 0.000 0.627 256 G HN 0.680 nan 8.290 nan 0.000 0.522 257 E N -0.332 119.859 120.200 -0.014 0.000 2.345 257 E HA 0.562 4.912 4.350 -0.000 0.000 0.259 257 E C -0.313 176.295 176.600 0.013 0.000 1.117 257 E CA -0.313 56.107 56.400 0.033 0.000 0.913 257 E CB 2.030 31.766 29.700 0.061 0.000 1.057 257 E HN 0.164 nan 8.360 nan 0.000 0.432 258 V N 1.901 121.832 119.914 0.030 0.000 2.709 258 V HA 0.196 4.316 4.120 -0.000 0.000 0.308 258 V C -1.404 174.642 176.094 -0.080 0.000 1.062 258 V CA -0.874 61.391 62.300 -0.059 0.000 0.901 258 V CB 1.424 33.180 31.823 -0.111 0.000 1.003 258 V HN 0.579 nan 8.190 nan 0.000 0.425 259 Y N 3.306 123.377 120.300 -0.381 0.000 2.331 259 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 259 Y C -0.094 175.564 175.900 -0.405 0.000 0.992 259 Y CA -0.453 57.354 58.100 -0.489 0.000 1.121 259 Y CB 1.079 38.884 38.460 -1.092 0.000 1.184 259 Y HN 0.735 nan 8.280 nan 0.000 0.469 260 H N 5.060 123.810 119.070 -0.533 0.000 2.594 260 H HA 0.217 4.774 4.556 0.001 0.000 0.304 260 H C 0.733 175.814 175.328 -0.412 0.000 1.068 260 H CA -0.119 55.753 56.048 -0.294 0.000 1.308 260 H CB 1.458 31.167 29.762 -0.089 0.000 1.409 260 H HN 0.798 nan 8.280 nan 0.000 0.460 261 Q N 2.072 121.841 119.800 -0.051 0.000 2.119 261 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 261 Q C 1.743 177.774 176.000 0.051 0.000 0.972 261 Q CA 1.327 57.180 55.803 0.084 0.000 0.847 261 Q CB 0.255 29.097 28.738 0.174 0.000 0.903 261 Q HN 0.489 nan 8.270 nan 0.000 0.433 262 V N 2.157 122.097 119.914 0.043 0.000 2.307 262 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 262 V C 2.103 178.201 176.094 0.007 0.000 1.045 262 V CA 2.207 64.528 62.300 0.036 0.000 1.024 262 V CB -0.536 31.308 31.823 0.035 0.000 0.651 262 V HN 0.444 nan 8.190 nan 0.000 0.449 263 K N 0.140 120.529 120.400 -0.018 0.000 2.459 263 K HA 0.024 4.344 4.320 -0.000 0.000 0.193 263 K C 0.368 176.912 176.600 -0.093 0.000 1.030 263 K CA 0.288 56.552 56.287 -0.039 0.000 1.026 263 K CB -0.101 32.382 32.500 -0.028 0.000 0.809 263 K HN 0.502 nan 8.250 nan 0.000 0.504 264 Q N 1.004 120.697 119.800 -0.179 0.000 2.460 264 Q HA -0.138 4.202 4.340 -0.000 0.000 0.311 264 Q C -1.010 174.772 176.000 -0.364 0.000 1.396 264 Q CA 0.514 56.165 55.803 -0.253 0.000 0.838 264 Q CB -0.892 27.849 28.738 0.004 0.000 1.140 264 Q HN 0.297 nan 8.270 nan 0.000 0.415 265 R N -0.542 119.602 120.500 -0.594 0.000 2.651 265 R HA 0.786 5.125 4.340 -0.000 0.000 0.278 265 R C -0.640 175.254 176.300 -0.677 0.000 1.010 265 R CA -0.176 55.608 56.100 -0.526 0.000 0.896 265 R CB 1.816 31.854 30.300 -0.437 0.000 1.211 265 R HN 0.225 nan 8.270 nan 0.000 0.456 266 A N 2.434 124.896 122.820 -0.598 0.000 2.306 266 A HA 0.880 5.200 4.320 -0.000 0.000 0.330 266 A C -1.117 176.019 177.584 -0.747 0.000 1.146 266 A CA -0.326 51.455 52.037 -0.427 0.000 0.827 266 A CB 0.646 19.548 19.000 -0.164 0.000 1.178 266 A HN 0.475 nan 8.150 nan 0.000 0.490 267 F N 0.876 120.828 119.950 0.003 0.000 2.578 267 F HA 0.533 5.059 4.527 -0.001 0.000 0.311 267 F C -2.107 173.701 175.800 0.013 0.000 1.094 267 F CA -1.968 56.043 58.000 0.017 0.000 0.923 267 F CB 2.216 41.248 39.000 0.054 0.000 1.230 267 F HN 0.363 nan 8.300 nan 0.000 0.450 268 P HA 0.223 nan 4.420 nan 0.000 0.273 268 P C -0.301 177.067 177.300 0.113 0.000 1.250 268 P CA -0.420 62.751 63.100 0.118 0.000 0.793 268 P CB 0.817 32.572 31.700 0.092 0.000 1.011 269 R N 0.000 120.546 120.500 0.077 0.000 2.786 269 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 269 R CA 0.000 56.134 56.100 0.057 0.000 0.921 269 R CB 0.000 30.336 30.300 0.060 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535