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 2vak_1_G DATA FIRST_RESID 11 DATA SEQUENCE MARAIYDFFS TPFGNRGLAT NRTQLSSLLS SSNSPWQXXX XXXXXXXXXX DATA SEQUENCE IVSTPEAPYP GSLMYQESML HSATVPGVLG SRDAWRTFNV FGLSWTDEGL DATA SEQUENCE SGLVAAQDPP PAAPYQPASA QWSDLLNYPR WANRRRELQS KYPLLLRSTL DATA SEQUENCE LSAMRAGPVL YVETWPNMIS GRLADWFMSQ YGNNFVDMCA RLTQSCSNMP DATA SEQUENCE VEPDGNYDQQ MRALISLWLL SYIGVVNQTN TISGFYFSSK TRGQALDSWT DATA SEQUENCE LFYTTNTNRV QITQRHFAYV CARSPDWNVD KSWIAAANLT AIVMACRQPP DATA SEQUENCE VFANQGVINQ AQNRPGFSMN GGTPVHELNL LTTAQECIRQ WVMAGLVSAA DATA SEQUENCE KGQALTQEAN DFSNLIQADL GQIKAQDDAL YNQQPGYARR IKPFVNGDWT DATA SEQUENCE PGMTAQALAV LATFTA 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.253 176.300 -0.078 0.000 1.140 11 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 11 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 12 A N 3.872 126.651 122.820 -0.068 0.000 2.409 12 A HA 0.460 4.779 4.320 -0.001 0.000 0.246 12 A C -0.041 177.491 177.584 -0.087 0.000 1.099 12 A CA -0.042 51.955 52.037 -0.066 0.000 0.789 12 A CB 0.389 19.362 19.000 -0.045 0.000 1.053 12 A HN 0.889 nan 8.150 nan 0.000 0.503 13 R N -0.108 120.324 120.500 -0.114 0.000 2.490 13 R HA 0.480 4.819 4.340 -0.001 0.000 0.278 13 R C 0.527 176.698 176.300 -0.215 0.000 1.069 13 R CA 0.440 56.404 56.100 -0.226 0.000 1.080 13 R CB 0.798 30.850 30.300 -0.414 0.000 1.030 13 R HN 0.738 nan 8.270 nan 0.000 0.491 14 A N 5.272 127.951 122.820 -0.236 0.000 2.009 14 A HA 0.317 4.636 4.320 -0.001 0.000 0.197 14 A C 0.407 177.921 177.584 -0.118 0.000 1.471 14 A CA -0.021 51.952 52.037 -0.108 0.000 0.973 14 A CB 0.515 19.473 19.000 -0.069 0.000 1.020 14 A HN 0.560 nan 8.150 nan 0.000 0.476 15 I N 0.849 121.273 120.570 -0.243 0.000 2.382 15 I HA 0.288 4.457 4.170 -0.001 0.000 0.286 15 I C -1.413 174.526 176.117 -0.296 0.000 1.002 15 I CA -0.495 60.720 61.300 -0.142 0.000 1.135 15 I CB 1.405 39.369 38.000 -0.060 0.000 1.288 15 I HN 0.257 nan 8.210 nan 0.000 0.448 16 Y N 4.049 124.280 120.300 -0.115 0.000 2.880 16 Y HA 0.258 4.807 4.550 -0.001 0.000 0.329 16 Y C 0.077 176.051 175.900 0.122 0.000 1.156 16 Y CA -0.695 57.258 58.100 -0.245 0.000 1.348 16 Y CB 0.123 38.322 38.460 -0.435 0.000 1.280 16 Y HN 0.441 nan 8.280 nan 0.000 0.516 17 D N 1.941 122.573 120.400 0.387 0.000 2.210 17 D HA 0.235 4.875 4.640 -0.001 0.000 0.249 17 D C -1.095 175.607 176.300 0.670 0.000 1.062 17 D CA -0.189 54.102 54.000 0.485 0.000 0.891 17 D CB 1.279 42.265 40.800 0.310 0.000 1.186 17 D HN 0.271 nan 8.370 nan 0.000 0.432 18 F N 2.933 123.175 119.950 0.486 0.000 2.520 18 F HA 0.496 5.022 4.527 -0.001 0.000 0.322 18 F C -1.688 174.195 175.800 0.140 0.000 1.103 18 F CA -1.114 57.070 58.000 0.307 0.000 0.926 18 F CB 1.097 40.249 39.000 0.253 0.000 1.154 18 F HN 0.096 nan 8.300 nan 0.000 0.453 19 F N 5.457 124.671 119.950 -1.227 0.000 2.467 19 F HA 0.541 5.068 4.527 -0.001 0.000 0.336 19 F C -0.327 174.709 175.800 -1.273 0.000 1.123 19 F CA -0.844 56.294 58.000 -1.437 0.000 0.964 19 F CB 1.302 39.233 39.000 -1.782 0.000 1.136 19 F HN 0.518 nan 8.300 nan 0.000 0.447 20 S N 3.188 118.178 115.700 -1.184 0.000 2.610 20 S HA 0.408 4.878 4.470 -0.001 0.000 0.273 20 S C -0.127 174.045 174.600 -0.713 0.000 1.274 20 S CA -0.685 57.150 58.200 -0.607 0.000 1.023 20 S CB 0.782 63.955 63.200 -0.045 0.000 0.962 20 S HN 0.686 nan 8.310 nan 0.000 0.523 21 T N 4.477 118.861 114.554 -0.283 0.000 2.866 21 T HA 0.203 4.552 4.350 -0.001 0.000 0.293 21 T C -2.371 172.238 174.700 -0.152 0.000 1.005 21 T CA -0.202 61.799 62.100 -0.165 0.000 1.162 21 T CB -0.363 68.485 68.868 -0.034 0.000 0.968 21 T HN 0.537 nan 8.240 nan 0.000 0.530 22 P HA 0.434 nan 4.420 nan 0.000 0.275 22 P C -0.681 176.628 177.300 0.014 0.000 1.228 22 P CA -0.434 62.557 63.100 -0.182 0.000 0.786 22 P CB 0.352 31.993 31.700 -0.099 0.000 0.927 23 F N -1.014 118.928 119.950 -0.013 0.000 2.685 23 F HA 0.826 5.352 4.527 -0.001 0.000 0.315 23 F C 0.347 176.188 175.800 0.068 0.000 1.126 23 F CA -1.027 56.978 58.000 0.008 0.000 0.950 23 F CB 0.545 39.580 39.000 0.059 0.000 1.360 23 F HN 0.373 nan 8.300 nan 0.000 0.469 24 G N 0.144 109.217 108.800 0.456 0.000 2.829 24 G HA2 0.171 4.131 3.960 -0.001 0.000 0.173 24 G HA3 0.171 4.131 3.960 -0.001 0.000 0.173 24 G C -0.247 174.942 174.900 0.481 0.000 1.476 24 G CA -0.737 44.604 45.100 0.402 0.000 1.072 24 G HN 0.819 nan 8.290 nan 0.000 0.577 25 N N -0.046 118.853 118.700 0.331 0.000 2.515 25 N HA 0.002 4.741 4.740 -0.001 0.000 0.185 25 N C 0.977 176.549 175.510 0.103 0.000 1.109 25 N CA 0.017 53.182 53.050 0.191 0.000 0.903 25 N CB 0.231 38.779 38.487 0.102 0.000 0.969 25 N HN 0.088 nan 8.380 nan 0.000 0.450 26 R N 0.732 121.259 120.500 0.046 0.000 2.633 26 R HA 0.294 4.633 4.340 -0.001 0.000 0.348 26 R C 0.773 177.049 176.300 -0.040 0.000 1.100 26 R CA -0.123 55.887 56.100 -0.150 0.000 1.068 26 R CB 0.036 30.017 30.300 -0.532 0.000 1.351 26 R HN 0.105 nan 8.270 nan 0.000 0.575 27 G N 1.305 110.136 108.800 0.052 0.000 2.725 27 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.220 27 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.220 27 G C -0.681 173.763 174.900 -0.760 0.000 1.357 27 G CA -0.523 44.319 45.100 -0.430 0.000 0.866 27 G HN 0.269 nan 8.290 nan 0.000 0.548 28 L N 0.811 121.337 121.223 -1.161 0.000 2.453 28 L HA 0.590 4.929 4.340 -0.001 0.000 0.272 28 L C 1.423 178.216 176.870 -0.129 0.000 1.182 28 L CA 1.034 55.517 54.840 -0.595 0.000 0.858 28 L CB 0.835 42.705 42.059 -0.315 0.000 1.120 28 L HN 1.745 nan 8.230 nan 0.000 0.474 29 A N 4.132 126.940 122.820 -0.021 0.000 3.202 29 A HA 0.479 4.798 4.320 -0.001 0.000 0.258 29 A C 0.355 177.868 177.584 -0.118 0.000 1.572 29 A CA 0.167 52.252 52.037 0.080 0.000 1.241 29 A CB -0.677 18.378 19.000 0.091 0.000 1.127 29 A HN 0.802 nan 8.150 nan 0.000 0.648 30 T N -0.201 114.163 114.554 -0.316 0.000 2.669 30 T HA 0.667 5.016 4.350 -0.001 0.000 0.283 30 T C -1.151 173.119 174.700 -0.717 0.000 1.019 30 T CA -0.177 61.630 62.100 -0.488 0.000 1.039 30 T CB 1.105 69.657 68.868 -0.526 0.000 1.374 30 T HN 0.781 nan 8.240 nan 0.000 0.523 31 N N -0.646 117.642 118.700 -0.687 0.000 3.116 31 N HA 0.318 5.057 4.740 -0.001 0.000 0.244 31 N C 0.269 175.562 175.510 -0.362 0.000 1.485 31 N CA -0.892 51.819 53.050 -0.564 0.000 0.884 31 N CB 0.766 39.104 38.487 -0.248 0.000 1.415 31 N HN 0.573 nan 8.380 nan 0.000 0.524 32 R N -0.658 119.763 120.500 -0.132 0.000 2.091 32 R HA -0.095 4.245 4.340 -0.001 0.000 0.238 32 R C 0.772 177.015 176.300 -0.096 0.000 1.136 32 R CA 2.586 58.651 56.100 -0.059 0.000 0.959 32 R CB -0.776 29.529 30.300 0.008 0.000 0.856 32 R HN 0.729 nan 8.270 nan 0.000 0.437 33 T N 0.480 114.974 114.554 -0.100 0.000 2.674 33 T HA -0.236 4.113 4.350 -0.001 0.000 0.265 33 T C 1.702 176.331 174.700 -0.119 0.000 1.039 33 T CA 1.587 63.630 62.100 -0.094 0.000 1.150 33 T CB -0.299 68.519 68.868 -0.084 0.000 0.864 33 T HN 0.418 nan 8.240 nan 0.000 0.427 34 Q N 0.348 120.051 119.800 -0.161 0.000 2.084 34 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 34 Q C 2.303 178.204 176.000 -0.164 0.000 0.978 34 Q CA 1.202 56.904 55.803 -0.169 0.000 0.844 34 Q CB -0.271 28.338 28.738 -0.215 0.000 0.898 34 Q HN 0.500 nan 8.270 nan 0.000 0.426 35 L N 0.001 121.111 121.223 -0.188 0.000 2.141 35 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 35 L C 2.451 179.237 176.870 -0.139 0.000 1.094 35 L CA 0.847 55.582 54.840 -0.175 0.000 0.763 35 L CB -0.260 41.694 42.059 -0.176 0.000 0.908 35 L HN 0.172 nan 8.230 nan 0.000 0.437 36 S N -0.145 115.485 115.700 -0.116 0.000 2.402 36 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 36 S C 2.142 176.693 174.600 -0.083 0.000 1.021 36 S CA 1.392 59.536 58.200 -0.093 0.000 0.974 36 S CB -0.189 62.967 63.200 -0.074 0.000 0.800 36 S HN 0.608 nan 8.310 nan 0.000 0.484 37 S N 1.626 117.276 115.700 -0.084 0.000 2.469 37 S HA 0.062 4.532 4.470 -0.001 0.000 0.238 37 S C 1.467 176.026 174.600 -0.068 0.000 0.998 37 S CA 0.611 58.770 58.200 -0.069 0.000 0.957 37 S CB -0.558 62.601 63.200 -0.069 0.000 0.764 37 S HN 0.483 nan 8.310 nan 0.000 0.514 38 L N 0.379 121.549 121.223 -0.088 0.000 2.558 38 L HA 0.372 4.711 4.340 -0.001 0.000 0.225 38 L C 0.413 177.234 176.870 -0.081 0.000 1.128 38 L CA -0.049 54.739 54.840 -0.087 0.000 0.868 38 L CB -0.289 41.697 42.059 -0.121 0.000 1.006 38 L HN 0.253 nan 8.230 nan 0.000 0.454 39 L N -0.214 120.961 121.223 -0.080 0.000 2.375 39 L HA 0.259 4.599 4.340 -0.001 0.000 0.271 39 L C 0.995 177.842 176.870 -0.038 0.000 1.107 39 L CA -0.380 54.417 54.840 -0.072 0.000 0.806 39 L CB 1.313 43.324 42.059 -0.080 0.000 1.146 39 L HN 0.104 nan 8.230 nan 0.000 0.447 40 S N 0.268 115.956 115.700 -0.019 0.000 2.617 40 S HA 0.039 4.509 4.470 -0.001 0.000 0.259 40 S C 1.304 175.906 174.600 0.002 0.000 1.301 40 S CA -0.095 58.106 58.200 0.002 0.000 0.984 40 S CB 1.127 64.342 63.200 0.024 0.000 0.954 40 S HN 0.750 nan 8.310 nan 0.000 0.572 41 S N 0.727 116.432 115.700 0.009 0.000 2.400 41 S HA -0.142 4.327 4.470 -0.001 0.000 0.232 41 S C 1.642 176.250 174.600 0.014 0.000 1.025 41 S CA 1.147 59.352 58.200 0.008 0.000 0.993 41 S CB -1.293 61.914 63.200 0.011 0.000 0.808 41 S HN 1.246 nan 8.310 nan 0.000 0.478 42 S N 1.346 117.060 115.700 0.025 0.000 2.660 42 S HA 0.273 4.742 4.470 -0.001 0.000 0.227 42 S C 0.340 174.963 174.600 0.040 0.000 0.948 42 S CA -0.162 58.059 58.200 0.034 0.000 0.948 42 S CB -0.603 62.623 63.200 0.045 0.000 0.779 42 S HN 0.445 nan 8.310 nan 0.000 0.487 43 N N 0.205 118.917 118.700 0.021 0.000 2.925 43 N HA -0.153 4.587 4.740 -0.001 0.000 0.244 43 N C -0.253 175.266 175.510 0.014 0.000 1.000 43 N CA 1.093 54.147 53.050 0.008 0.000 0.895 43 N CB -1.937 36.562 38.487 0.020 0.000 1.119 43 N HN 0.558 nan 8.380 nan 0.000 0.569 44 S N 1.307 117.030 115.700 0.038 0.000 2.505 44 S HA 0.339 4.808 4.470 -0.001 0.000 0.276 44 S C -1.322 173.239 174.600 -0.065 0.000 1.274 44 S CA -1.027 57.206 58.200 0.055 0.000 1.053 44 S CB 1.117 64.398 63.200 0.134 0.000 0.919 44 S HN 0.035 nan 8.310 nan 0.000 0.490 45 P HA 0.174 nan 4.420 nan 0.000 0.249 45 P C 0.078 177.151 177.300 -0.378 0.000 1.229 45 P CA 0.366 63.225 63.100 -0.401 0.000 0.788 45 P CB -0.042 31.298 31.700 -0.601 0.000 1.072 46 W N -0.234 121.153 121.300 0.146 0.000 3.013 46 W HA 0.248 4.908 4.660 -0.001 0.000 0.280 46 W C 1.158 177.717 176.519 0.066 0.000 1.249 46 W CA -0.310 57.097 57.345 0.103 0.000 1.577 46 W CB -0.253 29.253 29.460 0.076 0.000 1.057 46 W HN -0.087 nan 8.180 nan 0.000 0.613 62 V N 3.404 123.327 119.914 0.016 0.000 2.670 62 V HA 0.233 4.352 4.120 -0.001 0.000 0.344 62 V C 0.609 176.698 176.094 -0.009 0.000 1.648 62 V CA 0.594 62.896 62.300 0.004 0.000 1.673 62 V CB -0.647 31.180 31.823 0.006 0.000 1.382 62 V HN 0.772 nan 8.190 nan 0.000 0.503 63 S N 1.675 117.362 115.700 -0.022 0.000 2.584 63 S HA 0.418 4.888 4.470 -0.001 0.000 0.270 63 S C 0.249 174.815 174.600 -0.056 0.000 1.346 63 S CA 0.204 58.371 58.200 -0.054 0.000 1.018 63 S CB 1.114 64.260 63.200 -0.090 0.000 0.899 63 S HN 0.789 nan 8.310 nan 0.000 0.542 64 T N 1.972 116.483 114.554 -0.072 0.000 2.932 64 T HA 0.382 4.732 4.350 -0.001 0.000 0.318 64 T C -2.141 172.516 174.700 -0.071 0.000 1.265 64 T CA -1.211 60.854 62.100 -0.057 0.000 1.036 64 T CB 1.536 70.379 68.868 -0.043 0.000 1.209 64 T HN 0.178 nan 8.240 nan 0.000 0.484 65 P HA -0.086 nan 4.420 nan 0.000 0.216 65 P C 0.829 178.105 177.300 -0.040 0.000 1.153 65 P CA 1.267 64.339 63.100 -0.047 0.000 0.858 65 P CB 0.302 31.985 31.700 -0.028 0.000 0.789 66 E N -1.176 119.000 120.200 -0.041 0.000 2.285 66 E HA 0.124 4.473 4.350 -0.001 0.000 0.194 66 E C 0.840 177.418 176.600 -0.037 0.000 0.997 66 E CA 0.677 57.050 56.400 -0.044 0.000 0.845 66 E CB -0.176 29.491 29.700 -0.056 0.000 0.782 66 E HN 0.123 nan 8.360 nan 0.000 0.491 67 A N 0.681 123.478 122.820 -0.039 0.000 3.266 67 A HA 0.309 4.628 4.320 -0.001 0.000 0.310 67 A C -2.140 175.403 177.584 -0.069 0.000 1.066 67 A CA -1.025 50.997 52.037 -0.025 0.000 0.839 67 A CB 0.472 19.462 19.000 -0.016 0.000 1.192 67 A HN -0.082 nan 8.150 nan 0.000 0.496 68 P HA -0.018 nan 4.420 nan 0.000 0.225 68 P C -0.272 176.668 177.300 -0.601 0.000 1.156 68 P CA 1.225 64.105 63.100 -0.366 0.000 0.787 68 P CB -0.015 31.414 31.700 -0.451 0.000 0.802 69 Y N -1.564 118.724 120.300 -0.020 0.000 2.536 69 Y HA 0.336 4.885 4.550 -0.001 0.000 0.347 69 Y C -1.360 174.531 175.900 -0.015 0.000 1.000 69 Y CA -2.660 55.420 58.100 -0.033 0.000 1.051 69 Y CB 0.886 39.285 38.460 -0.102 0.000 1.259 69 Y HN -0.326 nan 8.280 nan 0.000 0.468 70 P HA -0.218 nan 4.420 nan 0.000 0.218 70 P C 1.444 178.830 177.300 0.143 0.000 1.154 70 P CA 2.335 65.519 63.100 0.141 0.000 0.872 70 P CB -0.058 31.739 31.700 0.161 0.000 0.790 71 G N -0.911 107.933 108.800 0.074 0.000 2.535 71 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 71 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 71 G C 1.614 176.568 174.900 0.089 0.000 1.122 71 G CA 0.601 45.707 45.100 0.010 0.000 0.769 71 G HN 0.222 nan 8.290 nan 0.000 0.549 72 S N 0.392 116.150 115.700 0.097 0.000 2.368 72 S HA -0.030 4.439 4.470 -0.001 0.000 0.225 72 S C 2.253 176.947 174.600 0.156 0.000 1.030 72 S CA 0.738 59.019 58.200 0.134 0.000 0.999 72 S CB -0.197 63.062 63.200 0.099 0.000 0.844 72 S HN 0.364 nan 8.310 nan 0.000 0.459 73 L N 0.687 121.983 121.223 0.123 0.000 2.093 73 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 73 L C 2.565 179.503 176.870 0.113 0.000 1.085 73 L CA 1.043 55.936 54.840 0.088 0.000 0.755 73 L CB -0.561 41.539 42.059 0.068 0.000 0.904 73 L HN 0.339 nan 8.230 nan 0.000 0.435 74 M N -1.256 118.462 119.600 0.197 0.000 2.080 74 M HA -0.277 4.202 4.480 -0.001 0.000 0.260 74 M C 2.461 178.894 176.300 0.221 0.000 1.068 74 M CA 2.047 57.482 55.300 0.225 0.000 1.109 74 M CB -0.512 32.292 32.600 0.339 0.000 1.342 74 M HN 0.186 nan 8.290 nan 0.000 0.405 75 Y N 1.073 121.471 120.300 0.164 0.000 2.163 75 Y HA -0.246 4.304 4.550 -0.001 0.000 0.288 75 Y C 2.332 178.252 175.900 0.033 0.000 1.136 75 Y CA 1.811 59.985 58.100 0.122 0.000 1.147 75 Y CB -0.393 38.153 38.460 0.144 0.000 0.987 75 Y HN 0.257 nan 8.280 nan 0.000 0.509 76 Q N -0.114 119.655 119.800 -0.053 0.000 2.046 76 Q HA -0.191 4.149 4.340 -0.001 0.000 0.200 76 Q C 2.127 177.980 176.000 -0.245 0.000 0.975 76 Q CA 1.797 57.490 55.803 -0.183 0.000 0.836 76 Q CB -0.168 28.526 28.738 -0.073 0.000 0.896 76 Q HN 0.601 nan 8.270 nan 0.000 0.428 77 E N 0.526 120.609 120.200 -0.195 0.000 2.085 77 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 77 E C 2.174 178.475 176.600 -0.498 0.000 0.994 77 E CA 1.403 57.593 56.400 -0.349 0.000 0.801 77 E CB -0.164 29.409 29.700 -0.212 0.000 0.743 77 E HN 0.309 nan 8.360 nan 0.000 0.453 78 S N 0.884 116.446 115.700 -0.231 0.000 2.387 78 S HA -0.225 4.245 4.470 -0.001 0.000 0.230 78 S C 2.058 176.581 174.600 -0.128 0.000 1.035 78 S CA 1.288 59.431 58.200 -0.095 0.000 1.014 78 S CB -0.264 62.903 63.200 -0.054 0.000 0.836 78 S HN 0.183 nan 8.310 nan 0.000 0.466 79 M N 0.157 119.587 119.600 -0.284 0.000 2.200 79 M HA 0.080 4.560 4.480 -0.001 0.000 0.265 79 M C 2.303 178.535 176.300 -0.114 0.000 1.066 79 M CA 1.064 56.235 55.300 -0.214 0.000 1.127 79 M CB -0.544 31.846 32.600 -0.350 0.000 1.379 79 M HN 0.414 nan 8.290 nan 0.000 0.420 80 L N 0.182 121.279 121.223 -0.209 0.000 2.012 80 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 80 L C 2.134 178.998 176.870 -0.010 0.000 1.073 80 L CA 2.145 56.885 54.840 -0.166 0.000 0.748 80 L CB -0.662 41.219 42.059 -0.297 0.000 0.891 80 L HN 0.312 nan 8.230 nan 0.000 0.431 81 H N -1.807 117.301 119.070 0.063 0.000 2.389 81 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 81 H C 2.210 177.596 175.328 0.096 0.000 1.081 81 H CA 0.990 57.079 56.048 0.069 0.000 1.345 81 H CB -0.037 29.821 29.762 0.160 0.000 1.393 81 H HN 0.363 nan 8.280 nan 0.000 0.520 82 S N 0.616 116.556 115.700 0.399 0.000 2.383 82 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 82 S C 2.404 177.237 174.600 0.389 0.000 1.026 82 S CA 0.754 59.223 58.200 0.448 0.000 0.981 82 S CB -0.128 63.287 63.200 0.358 0.000 0.818 82 S HN 0.533 nan 8.310 nan 0.000 0.472 83 A N 1.570 124.595 122.820 0.342 0.000 1.929 83 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 83 A C 2.382 180.268 177.584 0.503 0.000 1.176 83 A CA 1.823 54.126 52.037 0.443 0.000 0.628 83 A CB -0.861 18.384 19.000 0.409 0.000 0.816 83 A HN 0.606 nan 8.150 nan 0.000 0.444 84 T N -4.518 110.250 114.554 0.356 0.000 3.015 84 T HA 0.184 4.533 4.350 -0.001 0.000 0.250 84 T C 1.504 176.371 174.700 0.280 0.000 1.057 84 T CA 0.964 63.298 62.100 0.390 0.000 1.066 84 T CB 0.127 69.131 68.868 0.226 0.000 0.959 84 T HN 0.009 nan 8.240 nan 0.000 0.488 85 V N 2.091 122.077 119.914 0.120 0.000 2.436 85 V HA 0.151 4.270 4.120 -0.001 0.000 0.240 85 V C -0.600 175.364 176.094 -0.216 0.000 1.040 85 V CA 0.423 62.675 62.300 -0.081 0.000 1.052 85 V CB -0.939 30.834 31.823 -0.084 0.000 0.707 85 V HN 0.257 nan 8.190 nan 0.000 0.469 86 P HA -0.151 nan 4.420 nan 0.000 0.217 86 P C 1.553 178.745 177.300 -0.180 0.000 1.148 86 P CA 1.934 65.019 63.100 -0.025 0.000 0.828 86 P CB -0.262 31.565 31.700 0.211 0.000 0.783 87 G N -1.136 107.340 108.800 -0.540 0.000 2.598 87 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.215 87 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.215 87 G C 1.302 175.856 174.900 -0.577 0.000 1.131 87 G CA 0.185 44.750 45.100 -0.891 0.000 0.785 87 G HN 0.281 nan 8.290 nan 0.000 0.539 88 V N 0.307 119.839 119.914 -0.637 0.000 3.578 88 V HA 0.299 4.419 4.120 -0.001 0.000 0.290 88 V C 2.109 178.055 176.094 -0.248 0.000 1.376 88 V CA 0.116 62.092 62.300 -0.540 0.000 1.083 88 V CB 0.148 31.489 31.823 -0.803 0.000 0.911 88 V HN 0.347 nan 8.190 nan 0.000 0.433 89 L N -0.006 121.111 121.223 -0.176 0.000 2.395 89 L HA 0.124 4.463 4.340 -0.001 0.000 0.218 89 L C 2.462 179.378 176.870 0.078 0.000 1.130 89 L CA 1.153 55.996 54.840 0.004 0.000 0.826 89 L CB -0.754 41.315 42.059 0.017 0.000 0.941 89 L HN 0.448 nan 8.230 nan 0.000 0.451 90 G N -0.186 108.638 108.800 0.040 0.000 2.501 90 G HA2 0.103 4.063 3.960 -0.001 0.000 0.220 90 G HA3 0.103 4.063 3.960 -0.001 0.000 0.220 90 G C 0.610 175.528 174.900 0.030 0.000 1.114 90 G CA 0.983 46.109 45.100 0.044 0.000 0.757 90 G HN 0.541 nan 8.290 nan 0.000 0.559 91 S N -2.046 113.673 115.700 0.031 0.000 2.690 91 S HA 0.456 4.925 4.470 -0.001 0.000 0.264 91 S C 0.707 175.277 174.600 -0.051 0.000 1.040 91 S CA -0.159 58.026 58.200 -0.024 0.000 0.869 91 S CB -0.038 nan 63.200 nan 0.000 1.132 91 S HN 0.038 nan 8.310 nan 0.000 0.474 92 R N 0.013 120.448 120.500 -0.108 0.000 2.189 92 R HA 0.034 4.374 4.340 -0.001 0.000 0.223 92 R C -0.248 176.131 176.300 0.132 0.000 1.092 92 R CA 1.282 57.317 56.100 -0.108 0.000 0.989 92 R CB 0.004 30.239 30.300 -0.109 0.000 0.876 92 R HN 0.622 nan 8.270 nan 0.000 0.457 93 D N -0.508 119.930 120.400 0.064 0.000 2.433 93 D HA 0.166 4.806 4.640 -0.001 0.000 0.211 93 D C 1.189 177.407 176.300 -0.136 0.000 1.114 93 D CA 0.093 54.062 54.000 -0.053 0.000 0.837 93 D CB 0.747 41.491 40.800 -0.093 0.000 0.984 93 D HN 0.110 nan 8.370 nan 0.000 0.505 94 A N 1.290 124.135 122.820 0.041 0.000 2.019 94 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 94 A C 1.976 179.628 177.584 0.113 0.000 1.164 94 A CA 0.816 52.890 52.037 0.062 0.000 0.644 94 A CB -1.012 18.033 19.000 0.075 0.000 0.805 94 A HN 0.536 nan 8.150 nan 0.000 0.449 95 W N 0.037 121.389 121.300 0.088 0.000 2.595 95 W HA 0.006 4.665 4.660 -0.001 0.000 0.257 95 W C 1.545 178.192 176.519 0.212 0.000 1.267 95 W CA 0.507 57.951 57.345 0.165 0.000 1.300 95 W CB -0.555 28.954 29.460 0.082 0.000 1.120 95 W HN 0.263 nan 8.180 nan 0.000 0.618 96 R N 1.105 121.071 120.500 -0.890 0.000 2.070 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 96 R C 2.470 178.578 176.300 -0.320 0.000 1.137 96 R CA 2.871 58.358 56.100 -1.022 0.000 0.945 96 R CB -0.796 28.944 30.300 -0.935 0.000 0.845 96 R HN 0.243 nan 8.270 nan 0.000 0.430 97 T N -2.503 111.962 114.554 -0.149 0.000 3.069 97 T HA 0.089 4.439 4.350 -0.001 0.000 0.252 97 T C 0.431 175.164 174.700 0.055 0.000 1.053 97 T CA -0.514 61.562 62.100 -0.041 0.000 0.964 97 T CB -0.148 68.688 68.868 -0.053 0.000 1.005 97 T HN 0.076 nan 8.240 nan 0.000 0.532 98 F N 4.403 124.361 119.950 0.013 0.000 2.608 98 F HA 0.344 4.870 4.527 -0.001 0.000 0.380 98 F C 0.143 175.978 175.800 0.057 0.000 1.083 98 F CA -0.445 57.593 58.000 0.062 0.000 1.266 98 F CB 0.152 39.235 39.000 0.137 0.000 1.076 98 F HN 0.502 nan 8.300 nan 0.000 0.574 99 N N 3.912 122.131 118.700 -0.803 0.000 2.396 99 N HA 0.655 5.394 4.740 -0.001 0.000 0.275 99 N C -2.183 172.872 175.510 -0.759 0.000 1.218 99 N CA -1.022 51.631 53.050 -0.661 0.000 0.812 99 N CB 2.306 40.625 38.487 -0.281 0.000 1.592 99 N HN 0.566 nan 8.380 nan 0.000 0.480 100 V N 1.997 121.617 119.914 -0.489 0.000 2.823 100 V HA 0.420 4.540 4.120 -0.001 0.000 0.296 100 V C -1.129 174.870 176.094 -0.158 0.000 1.250 100 V CA -0.592 61.495 62.300 -0.355 0.000 0.939 100 V CB 0.453 32.192 31.823 -0.139 0.000 1.062 100 V HN 0.811 nan 8.190 nan 0.000 0.433 101 F N 4.753 124.635 119.950 -0.114 0.000 3.079 101 F HA -0.158 4.369 4.527 -0.001 0.000 0.274 101 F C 1.592 177.329 175.800 -0.106 0.000 0.940 101 F CA 1.916 59.855 58.000 -0.102 0.000 0.932 101 F CB -1.367 37.576 39.000 -0.095 0.000 0.891 101 F HN 1.419 nan 8.300 nan 0.000 0.722 102 G N -0.408 108.379 108.800 -0.022 0.000 2.160 102 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.251 102 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.251 102 G C -0.080 174.790 174.900 -0.050 0.000 1.008 102 G CA 0.204 45.281 45.100 -0.039 0.000 0.724 102 G HN 0.587 nan 8.290 nan 0.000 0.514 103 L N -0.274 120.904 121.223 -0.075 0.000 2.370 103 L HA 0.842 5.182 4.340 -0.001 0.000 0.266 103 L C 0.071 176.864 176.870 -0.127 0.000 1.002 103 L CA -0.932 53.846 54.840 -0.103 0.000 0.818 103 L CB 2.445 44.428 42.059 -0.127 0.000 1.325 103 L HN 0.112 nan 8.230 nan 0.000 0.418 104 S N -0.519 115.121 115.700 -0.100 0.000 2.564 104 S HA 0.519 4.988 4.470 -0.001 0.000 0.274 104 S C -1.469 173.124 174.600 -0.011 0.000 1.124 104 S CA -0.703 57.507 58.200 0.015 0.000 0.869 104 S CB 1.484 64.745 63.200 0.102 0.000 1.105 104 S HN 0.384 nan 8.310 nan 0.000 0.472 105 W N 1.295 122.780 121.300 0.307 0.000 2.184 105 W HA 0.252 4.911 4.660 -0.001 0.000 0.338 105 W C 1.805 178.489 176.519 0.274 0.000 1.257 105 W CA -0.188 57.302 57.345 0.242 0.000 1.243 105 W CB 0.528 30.123 29.460 0.224 0.000 1.122 105 W HN 0.847 nan 8.180 nan 0.000 0.585 106 T N -2.514 112.295 114.554 0.424 0.000 3.067 106 T HA 0.046 4.395 4.350 -0.001 0.000 0.257 106 T C -0.259 174.450 174.700 0.014 0.000 1.105 106 T CA 0.691 62.948 62.100 0.261 0.000 1.104 106 T CB -0.246 68.725 68.868 0.172 0.000 0.925 106 T HN 0.476 nan 8.240 nan 0.000 0.498 107 D N -1.115 119.046 120.400 -0.398 0.000 2.692 107 D HA 0.163 4.803 4.640 -0.001 0.000 0.290 107 D C 0.445 175.854 176.300 -1.486 0.000 1.281 107 D CA -0.822 52.474 54.000 -1.174 0.000 0.804 107 D CB 0.643 41.142 40.800 -0.502 0.000 1.331 107 D HN -0.046 nan 8.370 nan 0.000 0.432 108 E N -0.265 119.001 120.200 -1.556 0.000 2.204 108 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 108 E C 1.733 178.027 176.600 -0.510 0.000 0.989 108 E CA 1.160 56.935 56.400 -1.040 0.000 0.824 108 E CB -0.470 28.886 29.700 -0.572 0.000 0.756 108 E HN 0.589 nan 8.360 nan 0.000 0.477 109 G N 0.673 109.223 108.800 -0.417 0.000 2.776 109 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.209 109 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.209 109 G C 0.748 175.498 174.900 -0.249 0.000 1.145 109 G CA 0.021 44.974 45.100 -0.246 0.000 0.791 109 G HN 0.362 nan 8.290 nan 0.000 0.530 110 L N 0.711 121.690 121.223 -0.408 0.000 3.677 110 L HA -0.243 4.096 4.340 -0.001 0.000 0.464 110 L C 1.929 178.922 176.870 0.205 0.000 1.278 110 L CA 0.198 54.719 54.840 -0.531 0.000 0.806 110 L CB -2.478 38.835 42.059 -1.243 0.000 1.610 110 L HN 0.439 nan 8.230 nan 0.000 0.867 111 S N -1.950 113.910 115.700 0.266 0.000 2.478 111 S HA 0.368 4.838 4.470 -0.001 0.000 0.222 111 S C 0.892 175.749 174.600 0.429 0.000 1.008 111 S CA 0.461 58.876 58.200 0.358 0.000 0.928 111 S CB 1.085 64.383 63.200 0.163 0.000 0.781 111 S HN 0.764 nan 8.310 nan 0.000 0.518 112 G N 0.067 109.132 108.800 0.441 0.000 2.677 112 G HA2 0.603 4.562 3.960 -0.001 0.000 0.291 112 G HA3 0.603 4.562 3.960 -0.001 0.000 0.291 112 G C -1.993 173.023 174.900 0.194 0.000 1.435 112 G CA -0.943 44.315 45.100 0.263 0.000 0.826 112 G HN 0.254 nan 8.290 nan 0.000 0.491 113 L N 0.646 121.841 121.223 -0.047 0.000 2.365 113 L HA 0.795 5.134 4.340 -0.001 0.000 0.273 113 L C 0.115 176.925 176.870 -0.100 0.000 1.000 113 L CA -1.113 53.597 54.840 -0.218 0.000 0.819 113 L CB 2.105 43.899 42.059 -0.442 0.000 1.284 113 L HN 0.625 nan 8.230 nan 0.000 0.418 114 V N -0.057 119.819 119.914 -0.064 0.000 3.160 114 V HA 0.854 4.973 4.120 -0.001 0.000 0.310 114 V C 0.128 176.203 176.094 -0.032 0.000 1.181 114 V CA -1.140 61.147 62.300 -0.021 0.000 1.047 114 V CB 1.644 33.484 31.823 0.029 0.000 1.068 114 V HN 0.811 nan 8.190 nan 0.000 0.441 115 A N 1.224 124.031 122.820 -0.021 0.000 2.565 115 A HA 0.588 4.907 4.320 -0.001 0.000 0.237 115 A C 0.780 178.356 177.584 -0.014 0.000 1.053 115 A CA 0.562 52.586 52.037 -0.022 0.000 0.755 115 A CB -0.539 18.453 19.000 -0.014 0.000 0.980 115 A HN 2.297 nan 8.150 nan 0.000 0.506 116 A N 2.345 125.147 122.820 -0.030 0.000 2.371 116 A HA 0.428 4.747 4.320 -0.001 0.000 0.257 116 A C 0.619 178.190 177.584 -0.023 0.000 1.089 116 A CA -0.275 51.744 52.037 -0.030 0.000 0.794 116 A CB 0.115 19.075 19.000 -0.066 0.000 1.029 116 A HN 0.955 nan 8.150 nan 0.000 0.488 117 Q N 0.310 120.100 119.800 -0.016 0.000 2.349 117 Q HA 0.100 4.440 4.340 -0.001 0.000 0.287 117 Q C -1.146 174.837 176.000 -0.028 0.000 1.044 117 Q CA 0.468 56.261 55.803 -0.017 0.000 0.918 117 Q CB 0.414 29.143 28.738 -0.014 0.000 1.242 117 Q HN 0.700 nan 8.270 nan 0.000 0.405 118 D N 4.395 124.781 120.400 -0.024 0.000 2.863 118 D HA 0.387 5.026 4.640 -0.001 0.000 0.245 118 D C -2.325 173.962 176.300 -0.022 0.000 1.211 118 D CA -1.431 52.552 54.000 -0.028 0.000 0.888 118 D CB 1.355 42.139 40.800 -0.026 0.000 1.483 118 D HN 0.404 nan 8.370 nan 0.000 0.533 119 P HA 0.343 nan 4.420 nan 0.000 0.271 119 P C -2.635 174.643 177.300 -0.036 0.000 1.216 119 P CA -1.151 61.930 63.100 -0.031 0.000 0.776 119 P CB -0.059 31.624 31.700 -0.028 0.000 0.881 120 P HA 0.138 nan 4.420 nan 0.000 0.271 120 P C -1.927 175.346 177.300 -0.045 0.000 1.226 120 P CA -1.193 61.875 63.100 -0.053 0.000 0.765 120 P CB 0.019 31.674 31.700 -0.075 0.000 0.835 121 P HA -0.073 nan 4.420 nan 0.000 0.219 121 P C 0.296 177.574 177.300 -0.036 0.000 1.146 121 P CA 1.441 64.519 63.100 -0.036 0.000 0.808 121 P CB 0.133 31.812 31.700 -0.036 0.000 0.779 122 A N -0.765 122.030 122.820 -0.043 0.000 2.350 122 A HA 0.692 5.011 4.320 -0.001 0.000 0.324 122 A C -0.153 177.401 177.584 -0.051 0.000 1.118 122 A CA -0.560 51.455 52.037 -0.037 0.000 0.783 122 A CB 0.984 19.968 19.000 -0.027 0.000 1.236 122 A HN 0.129 nan 8.150 nan 0.000 0.457 123 A N 3.015 125.811 122.820 -0.040 0.000 2.587 123 A HA 0.455 4.775 4.320 -0.001 0.000 0.235 123 A C -2.199 175.337 177.584 -0.079 0.000 1.044 123 A CA -0.326 51.680 52.037 -0.052 0.000 0.754 123 A CB -0.879 18.102 19.000 -0.031 0.000 0.968 123 A HN 0.575 nan 8.150 nan 0.000 0.509 124 P HA 0.074 nan 4.420 nan 0.000 0.268 124 P C -0.341 176.880 177.300 -0.133 0.000 1.205 124 P CA 0.095 63.084 63.100 -0.185 0.000 0.771 124 P CB 0.167 31.731 31.700 -0.227 0.000 0.858 125 Y N 2.892 123.011 120.300 -0.302 0.000 2.712 125 Y HA -0.053 4.496 4.550 -0.001 0.000 0.333 125 Y C 0.431 176.230 175.900 -0.168 0.000 1.225 125 Y CA 0.630 58.635 58.100 -0.159 0.000 1.499 125 Y CB 0.265 38.676 38.460 -0.081 0.000 1.288 125 Y HN 0.320 nan 8.280 nan 0.000 0.575 126 Q N 8.311 127.745 119.800 -0.610 0.000 2.400 126 Q HA 0.304 4.643 4.340 -0.001 0.000 0.255 126 Q C -2.325 173.153 176.000 -0.870 0.000 1.008 126 Q CA -1.988 53.474 55.803 -0.569 0.000 0.841 126 Q CB 1.047 29.617 28.738 -0.280 0.000 1.220 126 Q HN 0.565 nan 8.270 nan 0.000 0.474 127 P HA -0.009 nan 4.420 nan 0.000 0.266 127 P C -0.985 176.399 177.300 0.140 0.000 1.193 127 P CA 0.223 63.190 63.100 -0.222 0.000 0.770 127 P CB 0.610 32.371 31.700 0.103 0.000 0.836 128 A N 2.005 124.961 122.820 0.227 0.000 2.317 128 A HA 0.494 4.813 4.320 -0.001 0.000 0.327 128 A C 0.186 177.772 177.584 0.003 0.000 1.178 128 A CA -0.399 51.742 52.037 0.173 0.000 0.817 128 A CB 0.626 19.690 19.000 0.107 0.000 1.189 128 A HN 0.420 nan 8.150 nan 0.000 0.489 129 S N 1.686 117.064 115.700 -0.538 0.000 2.523 129 S HA 0.447 4.916 4.470 -0.001 0.000 0.275 129 S C 0.903 175.212 174.600 -0.486 0.000 1.281 129 S CA 0.569 58.218 58.200 -0.920 0.000 1.050 129 S CB 0.002 62.334 63.200 -1.446 0.000 0.937 129 S HN 2.395 nan 8.310 nan 0.000 0.492 130 A N 2.981 125.461 122.820 -0.567 0.000 2.791 130 A HA -0.182 4.137 4.320 -0.001 0.000 0.292 130 A C 0.209 177.538 177.584 -0.424 0.000 1.487 130 A CA 1.492 53.085 52.037 -0.740 0.000 0.760 130 A CB -2.438 16.402 19.000 -0.267 0.000 1.031 130 A HN 1.021 nan 8.150 nan 0.000 0.503 131 Q N -1.142 118.425 119.800 -0.389 0.000 2.306 131 Q HA 0.639 4.979 4.340 -0.001 0.000 0.265 131 Q C -0.488 175.479 176.000 -0.055 0.000 1.022 131 Q CA -1.022 54.744 55.803 -0.061 0.000 0.853 131 Q CB 1.132 29.903 28.738 0.055 0.000 1.327 131 Q HN 0.526 nan 8.270 nan 0.000 0.449 132 W N 1.416 122.857 121.300 0.235 0.000 2.316 132 W HA 0.498 5.157 4.660 -0.001 0.000 0.321 132 W C -0.367 176.290 176.519 0.229 0.000 1.203 132 W CA -0.239 57.248 57.345 0.237 0.000 1.214 132 W CB 1.944 31.501 29.460 0.163 0.000 1.169 132 W HN 0.529 nan 8.180 nan 0.000 0.561 133 S N 1.387 117.417 115.700 0.551 0.000 2.542 133 S HA 0.186 4.655 4.470 -0.001 0.000 0.293 133 S C -1.481 173.374 174.600 0.424 0.000 1.089 133 S CA -0.786 57.674 58.200 0.434 0.000 0.961 133 S CB 1.726 65.172 63.200 0.410 0.000 1.062 133 S HN 0.397 nan 8.310 nan 0.000 0.483 134 D N 1.759 122.344 120.400 0.309 0.000 2.373 134 D HA 0.307 4.946 4.640 -0.001 0.000 0.227 134 D C 0.633 177.092 176.300 0.264 0.000 1.091 134 D CA -0.500 53.660 54.000 0.266 0.000 0.840 134 D CB 0.648 41.559 40.800 0.185 0.000 1.060 134 D HN 0.398 nan 8.370 nan 0.000 0.502 135 L N 3.323 124.729 121.223 0.305 0.000 2.395 135 L HA 0.031 4.370 4.340 -0.001 0.000 0.218 135 L C 2.075 179.144 176.870 0.333 0.000 1.130 135 L CA 0.264 55.310 54.840 0.344 0.000 0.826 135 L CB -0.012 42.242 42.059 0.326 0.000 0.941 135 L HN 0.460 nan 8.230 nan 0.000 0.451 136 L N -0.277 121.069 121.223 0.205 0.000 2.465 136 L HA -0.093 4.246 4.340 -0.001 0.000 0.224 136 L C 2.013 178.959 176.870 0.127 0.000 1.145 136 L CA 0.241 55.162 54.840 0.136 0.000 0.834 136 L CB -0.491 41.613 42.059 0.075 0.000 0.944 136 L HN 0.380 nan 8.230 nan 0.000 0.451 137 N N 0.002 118.788 118.700 0.142 0.000 2.258 137 N HA -0.234 4.505 4.740 -0.001 0.000 0.187 137 N C 0.468 176.033 175.510 0.092 0.000 1.012 137 N CA 1.004 54.118 53.050 0.106 0.000 0.870 137 N CB -0.168 38.389 38.487 0.116 0.000 0.977 137 N HN 0.209 nan 8.380 nan 0.000 0.434 138 Y N 2.293 122.565 120.300 -0.047 0.000 2.584 138 Y HA 0.127 4.677 4.550 -0.001 0.000 0.351 138 Y C -1.516 174.274 175.900 -0.182 0.000 1.030 138 Y CA -2.371 55.598 58.100 -0.218 0.000 1.332 138 Y CB 0.922 39.062 38.460 -0.533 0.000 1.148 138 Y HN 0.021 nan 8.280 nan 0.000 0.528 139 P HA -0.271 nan 4.420 nan 0.000 0.216 139 P C 1.520 178.614 177.300 -0.342 0.000 1.154 139 P CA 2.002 64.905 63.100 -0.329 0.000 0.865 139 P CB 0.150 31.646 31.700 -0.341 0.000 0.789 140 R N -1.462 118.675 120.500 -0.605 0.000 2.105 140 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 140 R C 1.889 178.137 176.300 -0.086 0.000 1.135 140 R CA 1.539 57.406 56.100 -0.390 0.000 0.967 140 R CB -0.466 29.518 30.300 -0.526 0.000 0.861 140 R HN 0.212 nan 8.270 nan 0.000 0.442 141 W N -0.191 121.024 121.300 -0.142 0.000 2.494 141 W HA 0.198 4.858 4.660 -0.001 0.000 0.286 141 W C 2.271 178.677 176.519 -0.188 0.000 1.218 141 W CA 0.420 57.678 57.345 -0.145 0.000 1.313 141 W CB -0.994 28.405 29.460 -0.101 0.000 1.105 141 W HN 0.223 nan 8.180 nan 0.000 0.561 142 A N 0.815 123.673 122.820 0.064 0.000 1.940 142 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 142 A C 1.904 179.463 177.584 -0.043 0.000 1.176 142 A CA 1.934 53.960 52.037 -0.019 0.000 0.631 142 A CB -0.782 18.203 19.000 -0.024 0.000 0.814 142 A HN 0.266 nan 8.150 nan 0.000 0.446 143 N N -0.785 117.885 118.700 -0.051 0.000 2.395 143 N HA 0.008 4.748 4.740 -0.001 0.000 0.175 143 N C 0.135 175.616 175.510 -0.050 0.000 1.029 143 N CA 0.529 53.544 53.050 -0.057 0.000 0.897 143 N CB 0.133 38.575 38.487 -0.076 0.000 0.991 143 N HN 0.452 nan 8.380 nan 0.000 0.441 144 R N 0.766 121.246 120.500 -0.033 0.000 2.585 144 R HA 0.311 4.651 4.340 -0.001 0.000 0.278 144 R C 0.343 176.611 176.300 -0.053 0.000 1.663 144 R CA -0.457 55.622 56.100 -0.036 0.000 1.592 144 R CB 1.102 31.388 30.300 -0.023 0.000 1.200 144 R HN -0.205 nan 8.270 nan 0.000 0.611 145 R N 1.069 121.505 120.500 -0.106 0.000 2.117 145 R HA -0.124 4.215 4.340 -0.001 0.000 0.243 145 R C 1.917 178.078 176.300 -0.231 0.000 1.143 145 R CA 1.556 57.531 56.100 -0.207 0.000 0.968 145 R CB -0.266 29.927 30.300 -0.179 0.000 0.863 145 R HN 0.340 nan 8.270 nan 0.000 0.444 146 R N 0.411 120.821 120.500 -0.150 0.000 2.152 146 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 146 R C 1.531 177.723 176.300 -0.181 0.000 1.117 146 R CA 1.503 57.519 56.100 -0.139 0.000 0.981 146 R CB 0.002 30.248 30.300 -0.090 0.000 0.870 146 R HN 0.360 nan 8.270 nan 0.000 0.451 147 E N -0.117 119.976 120.200 -0.179 0.000 2.208 147 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 147 E C 1.675 177.965 176.600 -0.517 0.000 0.988 147 E CA 0.551 56.824 56.400 -0.212 0.000 0.828 147 E CB 0.106 29.802 29.700 -0.007 0.000 0.763 147 E HN 0.163 nan 8.360 nan 0.000 0.478 148 L N 0.957 121.758 121.223 -0.703 0.000 2.127 148 L HA -0.092 4.247 4.340 -0.001 0.000 0.203 148 L C 1.957 178.478 176.870 -0.583 0.000 1.080 148 L CA 1.646 55.844 54.840 -1.069 0.000 0.768 148 L CB -0.180 41.199 42.059 -1.133 0.000 0.924 148 L HN -0.038 nan 8.230 nan 0.000 0.444 149 Q N -1.061 118.519 119.800 -0.368 0.000 2.170 149 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 149 Q C 2.219 178.149 176.000 -0.116 0.000 0.976 149 Q CA 1.699 57.418 55.803 -0.139 0.000 0.858 149 Q CB -0.110 28.576 28.738 -0.087 0.000 0.907 149 Q HN 0.478 nan 8.270 nan 0.000 0.433 150 S N 0.574 116.158 115.700 -0.193 0.000 2.368 150 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 150 S C 1.586 176.075 174.600 -0.184 0.000 1.030 150 S CA 1.232 59.332 58.200 -0.166 0.000 0.999 150 S CB 0.016 63.105 63.200 -0.186 0.000 0.844 150 S HN 0.299 nan 8.310 nan 0.000 0.459 151 K N -0.683 119.509 120.400 -0.346 0.000 2.262 151 K HA 0.097 4.417 4.320 -0.001 0.000 0.200 151 K C 1.716 178.213 176.600 -0.173 0.000 1.049 151 K CA 0.314 56.365 56.287 -0.393 0.000 0.979 151 K CB -0.174 31.712 32.500 -1.023 0.000 0.773 151 K HN 0.250 nan 8.250 nan 0.000 0.474 152 Y N 2.476 122.622 120.300 -0.257 0.000 2.165 152 Y HA -0.162 4.388 4.550 -0.001 0.000 0.286 152 Y C -1.120 174.785 175.900 0.009 0.000 1.155 152 Y CA 1.119 59.165 58.100 -0.089 0.000 1.164 152 Y CB -0.917 37.555 38.460 0.019 0.000 0.978 152 Y HN 0.017 nan 8.280 nan 0.000 0.513 153 P HA -0.218 nan 4.420 nan 0.000 0.217 153 P C 1.688 178.956 177.300 -0.053 0.000 1.148 153 P CA 1.442 64.508 63.100 -0.056 0.000 0.834 153 P CB -0.048 31.648 31.700 -0.006 0.000 0.783 154 L N -1.627 119.593 121.223 -0.005 0.000 2.162 154 L HA 0.027 4.367 4.340 -0.001 0.000 0.205 154 L C 2.176 179.080 176.870 0.058 0.000 1.086 154 L CA 1.456 56.348 54.840 0.087 0.000 0.778 154 L CB -1.282 40.884 42.059 0.179 0.000 0.928 154 L HN -0.113 nan 8.230 nan 0.000 0.446 155 L N -1.459 119.720 121.223 -0.074 0.000 2.093 155 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 155 L C 2.339 179.222 176.870 0.021 0.000 1.085 155 L CA 0.704 55.543 54.840 -0.002 0.000 0.755 155 L CB -0.486 41.580 42.059 0.012 0.000 0.904 155 L HN 0.286 nan 8.230 nan 0.000 0.435 156 L N 0.083 121.122 121.223 -0.306 0.000 2.109 156 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 156 L C 2.713 179.580 176.870 -0.005 0.000 1.086 156 L CA 1.431 56.120 54.840 -0.251 0.000 0.760 156 L CB -0.529 41.243 42.059 -0.478 0.000 0.910 156 L HN 0.110 nan 8.230 nan 0.000 0.437 157 R N -0.752 119.760 120.500 0.021 0.000 2.113 157 R HA -0.208 4.131 4.340 -0.001 0.000 0.244 157 R C 2.183 178.556 176.300 0.122 0.000 1.142 157 R CA 2.163 58.315 56.100 0.087 0.000 0.953 157 R CB -0.477 29.883 30.300 0.099 0.000 0.860 157 R HN 0.444 nan 8.270 nan 0.000 0.438 158 S N -0.327 115.484 115.700 0.185 0.000 2.359 158 S HA -0.147 4.322 4.470 -0.001 0.000 0.224 158 S C 1.884 176.510 174.600 0.044 0.000 1.035 158 S CA 1.829 60.144 58.200 0.192 0.000 1.018 158 S CB -0.389 63.082 63.200 0.452 0.000 0.876 158 S HN 0.518 nan 8.310 nan 0.000 0.448 159 T N 2.994 117.532 114.554 -0.027 0.000 2.652 159 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 159 T C 1.767 176.513 174.700 0.077 0.000 1.039 159 T CA 1.172 63.199 62.100 -0.122 0.000 1.153 159 T CB -0.517 68.299 68.868 -0.087 0.000 0.863 159 T HN 0.255 nan 8.240 nan 0.000 0.428 160 L N 0.246 121.571 121.223 0.170 0.000 2.046 160 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 160 L C 2.475 179.390 176.870 0.075 0.000 1.077 160 L CA 0.857 55.815 54.840 0.197 0.000 0.747 160 L CB -0.540 41.631 42.059 0.187 0.000 0.896 160 L HN 0.225 nan 8.230 nan 0.000 0.432 161 L N -0.916 120.344 121.223 0.063 0.000 2.109 161 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 161 L C 2.487 179.397 176.870 0.066 0.000 1.086 161 L CA 1.581 56.442 54.840 0.034 0.000 0.760 161 L CB -0.228 41.873 42.059 0.070 0.000 0.910 161 L HN 0.066 nan 8.230 nan 0.000 0.437 162 S N -0.237 115.515 115.700 0.087 0.000 2.395 162 S HA 0.015 4.485 4.470 -0.001 0.000 0.225 162 S C 2.089 176.825 174.600 0.227 0.000 1.027 162 S CA 0.819 59.087 58.200 0.114 0.000 0.965 162 S CB -0.451 62.724 63.200 -0.040 0.000 0.812 162 S HN 0.618 nan 8.310 nan 0.000 0.482 163 A N 1.896 124.844 122.820 0.213 0.000 1.933 163 A HA 0.068 4.388 4.320 -0.001 0.000 0.218 163 A C 1.089 178.653 177.584 -0.033 0.000 1.175 163 A CA 0.925 52.994 52.037 0.052 0.000 0.628 163 A CB -0.449 18.606 19.000 0.092 0.000 0.814 163 A HN 0.319 nan 8.150 nan 0.000 0.444 164 M N -0.406 119.150 119.600 -0.072 0.000 2.249 164 M HA 0.103 4.582 4.480 -0.001 0.000 0.340 164 M C 1.350 177.610 176.300 -0.068 0.000 1.166 164 M CA 0.186 55.406 55.300 -0.133 0.000 1.115 164 M CB 0.240 32.745 32.600 -0.159 0.000 1.606 164 M HN 0.429 nan 8.290 nan 0.000 0.448 165 R N 1.278 121.730 120.500 -0.081 0.000 2.093 165 R HA 0.094 4.434 4.340 -0.001 0.000 0.224 165 R C 0.795 177.073 176.300 -0.037 0.000 1.101 165 R CA 1.406 57.480 56.100 -0.043 0.000 0.979 165 R CB 0.364 30.635 30.300 -0.049 0.000 0.877 165 R HN 0.818 nan 8.270 nan 0.000 0.441 166 A N -0.647 122.123 122.820 -0.083 0.000 3.251 166 A HA 0.568 4.887 4.320 -0.001 0.000 0.194 166 A C 0.337 177.795 177.584 -0.211 0.000 1.365 166 A CA 0.014 51.997 52.037 -0.090 0.000 1.543 166 A CB -0.583 18.348 19.000 -0.115 0.000 1.626 166 A HN 0.331 nan 8.150 nan 0.000 0.563 167 G N -0.350 108.187 108.800 -0.438 0.000 2.588 167 G HA2 0.523 4.482 3.960 -0.001 0.000 0.281 167 G HA3 0.523 4.482 3.960 -0.001 0.000 0.281 167 G C -2.636 171.825 174.900 -0.731 0.000 1.236 167 G CA -1.166 43.233 45.100 -1.168 0.000 0.969 167 G HN 0.440 nan 8.290 nan 0.000 0.504 168 P HA 0.177 nan 4.420 nan 0.000 0.272 168 P C -0.243 177.109 177.300 0.087 0.000 1.223 168 P CA -0.286 62.656 63.100 -0.263 0.000 0.784 168 P CB 1.304 32.880 31.700 -0.206 0.000 0.923 169 V N 3.389 123.344 119.914 0.068 0.000 2.617 169 V HA 0.337 4.457 4.120 -0.001 0.000 0.298 169 V C -0.112 176.079 176.094 0.162 0.000 1.048 169 V CA -0.726 61.662 62.300 0.147 0.000 0.964 169 V CB 0.616 32.482 31.823 0.072 0.000 1.004 169 V HN 0.270 nan 8.190 nan 0.000 0.466 170 L N 5.834 127.154 121.223 0.162 0.000 2.334 170 L HA 0.479 4.818 4.340 -0.001 0.000 0.273 170 L C -1.095 175.948 176.870 0.288 0.000 1.013 170 L CA -0.781 54.114 54.840 0.091 0.000 0.816 170 L CB 1.719 43.666 42.059 -0.186 0.000 1.278 170 L HN 0.691 nan 8.230 nan 0.000 0.431 171 Y N 2.526 122.937 120.300 0.186 0.000 2.404 171 Y HA 0.469 5.019 4.550 -0.001 0.000 0.344 171 Y C -0.692 175.279 175.900 0.119 0.000 0.970 171 Y CA -0.568 57.674 58.100 0.238 0.000 1.180 171 Y CB 1.046 39.703 38.460 0.328 0.000 1.138 171 Y HN 0.217 nan 8.280 nan 0.000 0.510 172 V N 6.934 126.729 119.914 -0.198 0.000 2.304 172 V HA 0.297 4.416 4.120 -0.001 0.000 0.278 172 V C -0.549 175.600 176.094 0.093 0.000 1.018 172 V CA -0.736 61.548 62.300 -0.026 0.000 0.814 172 V CB 1.138 32.870 31.823 -0.152 0.000 1.021 172 V HN 0.731 nan 8.190 nan 0.000 0.440 173 E N 2.922 123.348 120.200 0.377 0.000 2.199 173 E HA 0.635 4.984 4.350 -0.001 0.000 0.265 173 E C -0.525 176.412 176.600 0.561 0.000 0.882 173 E CA -0.398 56.304 56.400 0.503 0.000 0.759 173 E CB 2.089 32.154 29.700 0.609 0.000 1.148 173 E HN 0.774 nan 8.360 nan 0.000 0.412 174 T N 0.644 115.448 114.554 0.416 0.000 2.912 174 T HA 0.767 5.117 4.350 -0.001 0.000 0.288 174 T C -0.746 174.203 174.700 0.415 0.000 1.030 174 T CA -0.824 61.446 62.100 0.285 0.000 1.020 174 T CB 0.796 69.754 68.868 0.151 0.000 1.056 174 T HN 0.558 nan 8.240 nan 0.000 0.480 175 W N -0.248 121.100 121.300 0.079 0.000 3.075 175 W HA 0.705 5.364 4.660 -0.001 0.000 0.334 175 W C -3.375 173.171 176.519 0.045 0.000 1.243 175 W CA -2.889 54.476 57.345 0.033 0.000 1.170 175 W CB -0.219 29.257 29.460 0.027 0.000 1.452 175 W HN 0.497 nan 8.180 nan 0.000 0.572 176 P HA 0.062 nan 4.420 nan 0.000 0.264 176 P C -0.692 176.638 177.300 0.050 0.000 1.193 176 P CA 0.712 63.860 63.100 0.080 0.000 0.763 176 P CB 0.254 32.012 31.700 0.096 0.000 0.810 177 N N 0.944 119.634 118.700 -0.018 0.000 2.725 177 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 177 N C 0.853 176.317 175.510 -0.076 0.000 1.031 177 N CA 0.676 53.720 53.050 -0.011 0.000 0.720 177 N CB -1.131 37.393 38.487 0.060 0.000 0.930 177 N HN 0.548 nan 8.380 nan 0.000 0.543 178 M N -2.392 116.994 119.600 -0.356 0.000 2.156 178 M HA 0.026 4.506 4.480 -0.001 0.000 0.264 178 M C 0.479 176.650 176.300 -0.215 0.000 1.067 178 M CA 1.478 56.351 55.300 -0.712 0.000 1.131 178 M CB 0.003 31.634 32.600 -1.615 0.000 1.368 178 M HN 0.101 nan 8.290 nan 0.000 0.416 179 I N 2.983 123.471 120.570 -0.138 0.000 2.313 179 I HA 0.290 4.460 4.170 -0.001 0.000 0.286 179 I C -0.461 175.725 176.117 0.114 0.000 1.091 179 I CA -0.552 60.758 61.300 0.016 0.000 1.216 179 I CB 0.140 38.072 38.000 -0.114 0.000 1.434 179 I HN 0.354 nan 8.210 nan 0.000 0.487 180 S N 3.079 118.874 115.700 0.159 0.000 2.596 180 S HA 0.880 5.349 4.470 -0.001 0.000 0.270 180 S C 0.123 174.823 174.600 0.167 0.000 1.155 180 S CA -0.247 58.046 58.200 0.155 0.000 0.827 180 S CB 1.847 65.118 63.200 0.118 0.000 1.130 180 S HN 0.949 nan 8.310 nan 0.000 0.467 181 G N 2.389 111.274 108.800 0.141 0.000 2.583 181 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.292 181 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.292 181 G C 0.719 175.703 174.900 0.141 0.000 1.203 181 G CA 0.751 45.925 45.100 0.123 0.000 0.987 181 G HN 0.995 nan 8.290 nan 0.000 0.554 182 R N -0.406 120.169 120.500 0.125 0.000 2.105 182 R HA -0.024 4.315 4.340 -0.001 0.000 0.239 182 R C 2.774 179.187 176.300 0.188 0.000 1.135 182 R CA 2.107 58.282 56.100 0.125 0.000 0.967 182 R CB -0.407 29.939 30.300 0.077 0.000 0.861 182 R HN 0.491 nan 8.270 nan 0.000 0.442 183 L N 0.497 121.852 121.223 0.220 0.000 2.056 183 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 183 L C 2.203 179.359 176.870 0.478 0.000 1.078 183 L CA 2.006 57.046 54.840 0.334 0.000 0.749 183 L CB -0.711 41.557 42.059 0.347 0.000 0.901 183 L HN 0.182 nan 8.230 nan 0.000 0.433 184 A N -0.858 122.178 122.820 0.361 0.000 1.933 184 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 184 A C 1.932 179.701 177.584 0.308 0.000 1.175 184 A CA 1.806 54.062 52.037 0.364 0.000 0.628 184 A CB -0.689 18.491 19.000 0.301 0.000 0.814 184 A HN 0.526 nan 8.150 nan 0.000 0.444 185 D N -1.624 118.916 120.400 0.234 0.000 2.183 185 D HA -0.143 4.497 4.640 -0.001 0.000 0.203 185 D C 1.523 177.913 176.300 0.149 0.000 0.969 185 D CA 0.979 55.077 54.000 0.163 0.000 0.842 185 D CB -0.405 40.473 40.800 0.130 0.000 0.957 185 D HN 0.742 nan 8.370 nan 0.000 0.484 186 W N 1.137 122.447 121.300 0.016 0.000 2.332 186 W HA -0.211 4.449 4.660 -0.000 0.000 0.321 186 W C 1.963 178.376 176.519 -0.176 0.000 1.219 186 W CA 1.364 58.652 57.345 -0.095 0.000 1.277 186 W CB -0.811 28.546 29.460 -0.172 0.000 1.161 186 W HN -0.159 nan 8.180 nan 0.000 0.476 187 F N -0.055 119.726 119.950 -0.283 0.000 2.161 187 F HA -0.267 4.259 4.527 -0.001 0.000 0.300 187 F C 2.472 177.958 175.800 -0.523 0.000 1.089 187 F CA 2.045 59.597 58.000 -0.747 0.000 1.282 187 F CB -1.172 37.076 39.000 -1.253 0.000 1.010 187 F HN -0.079 nan 8.300 nan 0.000 0.485 188 M N 0.444 120.064 119.600 0.033 0.000 2.159 188 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 188 M C 2.394 178.717 176.300 0.039 0.000 1.063 188 M CA 1.870 57.285 55.300 0.192 0.000 1.110 188 M CB -0.726 31.948 32.600 0.123 0.000 1.374 188 M HN 0.095 nan 8.290 nan 0.000 0.411 189 S N -1.352 114.293 115.700 -0.092 0.000 2.500 189 S HA -0.134 4.335 4.470 -0.001 0.000 0.239 189 S C 1.667 176.170 174.600 -0.161 0.000 0.989 189 S CA 1.133 59.264 58.200 -0.115 0.000 0.951 189 S CB -0.397 62.717 63.200 -0.143 0.000 0.759 189 S HN 0.686 nan 8.310 nan 0.000 0.523 190 Q N -0.402 119.253 119.800 -0.241 0.000 2.155 190 Q HA 0.378 4.718 4.340 -0.001 0.000 0.220 190 Q C -0.670 175.258 176.000 -0.121 0.000 0.819 190 Q CA -0.609 55.031 55.803 -0.272 0.000 1.032 190 Q CB 0.256 28.643 28.738 -0.584 0.000 1.151 190 Q HN 0.668 nan 8.270 nan 0.000 0.487 191 Y N -0.147 120.104 120.300 -0.082 0.000 2.895 191 Y HA 0.115 4.664 4.550 -0.001 0.000 0.334 191 Y C 1.482 177.348 175.900 -0.057 0.000 1.261 191 Y CA 2.062 60.159 58.100 -0.005 0.000 1.560 191 Y CB 0.306 38.812 38.460 0.076 0.000 1.253 191 Y HN 0.383 nan 8.280 nan 0.000 0.582 192 G N 3.467 111.815 108.800 -0.753 0.000 2.184 192 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.264 192 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.264 192 G C 0.164 174.883 174.900 -0.302 0.000 0.975 192 G CA 0.285 45.057 45.100 -0.547 0.000 0.642 192 G HN 0.749 nan 8.290 nan 0.000 0.536 193 N N 0.513 119.080 118.700 -0.222 0.000 2.483 193 N HA 0.297 5.036 4.740 -0.001 0.000 0.269 193 N C -0.010 175.493 175.510 -0.011 0.000 1.209 193 N CA -0.328 52.667 53.050 -0.093 0.000 0.969 193 N CB 0.388 38.828 38.487 -0.078 0.000 1.173 193 N HN 0.352 nan 8.380 nan 0.000 0.475 194 N N 1.386 120.123 118.700 0.062 0.000 2.499 194 N HA -0.012 4.727 4.740 -0.001 0.000 0.281 194 N C 0.533 176.199 175.510 0.260 0.000 1.098 194 N CA -0.252 52.899 53.050 0.170 0.000 0.979 194 N CB 0.718 39.270 38.487 0.107 0.000 1.121 194 N HN 0.467 nan 8.380 nan 0.000 0.466 195 F N 4.456 124.525 119.950 0.198 0.000 2.091 195 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 195 F C 1.834 177.593 175.800 -0.068 0.000 1.103 195 F CA 1.435 59.444 58.000 0.015 0.000 1.228 195 F CB -0.343 38.440 39.000 -0.363 0.000 0.984 195 F HN 0.360 nan 8.300 nan 0.000 0.477 196 V N 0.587 120.400 119.914 -0.168 0.000 2.343 196 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 196 V C 2.157 178.113 176.094 -0.230 0.000 1.051 196 V CA 2.217 64.337 62.300 -0.300 0.000 1.036 196 V CB -0.759 31.024 31.823 -0.066 0.000 0.654 196 V HN 0.298 nan 8.190 nan 0.000 0.451 197 D N -0.369 119.971 120.400 -0.100 0.000 2.144 197 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 197 D C 2.184 178.435 176.300 -0.081 0.000 0.984 197 D CA 1.372 55.332 54.000 -0.067 0.000 0.834 197 D CB -0.205 40.584 40.800 -0.019 0.000 0.955 197 D HN 0.380 nan 8.370 nan 0.000 0.465 198 M N 0.069 119.618 119.600 -0.086 0.000 2.086 198 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 198 M C 2.549 178.797 176.300 -0.087 0.000 1.067 198 M CA 1.075 56.350 55.300 -0.042 0.000 1.116 198 M CB -0.335 32.291 32.600 0.042 0.000 1.348 198 M HN 0.085 nan 8.290 nan 0.000 0.407 199 C N 0.273 119.390 119.300 -0.306 0.000 2.413 199 C HA -0.155 4.304 4.460 -0.001 0.000 0.276 199 C C 3.048 177.919 174.990 -0.198 0.000 1.248 199 C CA 1.117 59.935 59.018 -0.333 0.000 1.742 199 C CB -1.433 25.944 27.740 -0.606 0.000 2.017 199 C HN 0.659 nan 8.230 nan 0.000 0.481 200 A N -0.092 122.626 122.820 -0.170 0.000 1.968 200 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 200 A C 2.239 179.778 177.584 -0.075 0.000 1.169 200 A CA 1.161 53.134 52.037 -0.107 0.000 0.638 200 A CB -0.509 18.440 19.000 -0.085 0.000 0.812 200 A HN 0.647 nan 8.150 nan 0.000 0.446 201 R N -0.754 119.713 120.500 -0.055 0.000 2.115 201 R HA 0.060 4.399 4.340 -0.001 0.000 0.230 201 R C 1.842 178.107 176.300 -0.059 0.000 1.111 201 R CA 1.005 57.087 56.100 -0.030 0.000 0.976 201 R CB -0.296 30.015 30.300 0.017 0.000 0.870 201 R HN 0.508 nan 8.270 nan 0.000 0.445 202 L N -0.468 120.714 121.223 -0.067 0.000 2.217 202 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 202 L C 2.043 178.794 176.870 -0.198 0.000 1.107 202 L CA 1.063 55.812 54.840 -0.151 0.000 0.783 202 L CB -0.238 41.749 42.059 -0.120 0.000 0.919 202 L HN 0.222 nan 8.230 nan 0.000 0.442 203 T N -1.168 113.300 114.554 -0.142 0.000 2.777 203 T HA -0.261 4.088 4.350 -0.001 0.000 0.266 203 T C 1.769 176.393 174.700 -0.126 0.000 1.040 203 T CA 1.382 63.408 62.100 -0.122 0.000 1.141 203 T CB -0.053 68.764 68.868 -0.085 0.000 0.868 203 T HN 0.243 nan 8.240 nan 0.000 0.444 204 Q N 0.968 120.701 119.800 -0.111 0.000 2.135 204 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 204 Q C 2.345 178.255 176.000 -0.150 0.000 0.981 204 Q CA 1.756 57.501 55.803 -0.098 0.000 0.856 204 Q CB -0.336 28.363 28.738 -0.065 0.000 0.902 204 Q HN 0.353 nan 8.270 nan 0.000 0.425 205 S N -1.075 114.473 115.700 -0.254 0.000 2.383 205 S HA -0.086 4.384 4.470 -0.001 0.000 0.227 205 S C 1.103 175.396 174.600 -0.512 0.000 1.026 205 S CA 1.039 58.965 58.200 -0.457 0.000 0.981 205 S CB -0.035 62.656 63.200 -0.849 0.000 0.818 205 S HN 0.507 nan 8.310 nan 0.000 0.472 206 C N 1.977 121.027 119.300 -0.416 0.000 2.293 206 C HA 0.417 4.877 4.460 -0.001 0.000 0.380 206 C C 2.029 176.938 174.990 -0.135 0.000 1.343 206 C CA -0.589 58.273 59.018 -0.260 0.000 1.754 206 C CB -2.093 25.520 27.740 -0.212 0.000 2.265 206 C HN 0.440 nan 8.230 nan 0.000 0.579 207 S N 2.218 117.849 115.700 -0.115 0.000 2.303 207 S HA -0.029 4.440 4.470 -0.001 0.000 0.207 207 S C 1.184 175.759 174.600 -0.042 0.000 1.025 207 S CA 0.482 58.645 58.200 -0.061 0.000 0.953 207 S CB -0.249 62.923 63.200 -0.047 0.000 0.932 207 S HN 0.882 nan 8.310 nan 0.000 0.472 208 N N 3.119 121.801 118.700 -0.029 0.000 2.380 208 N HA -0.091 4.648 4.740 -0.001 0.000 0.292 208 N C 0.807 176.314 175.510 -0.004 0.000 1.302 208 N CA 0.139 53.183 53.050 -0.011 0.000 1.007 208 N CB 0.189 38.679 38.487 0.006 0.000 1.408 208 N HN 0.266 nan 8.380 nan 0.000 0.487 209 M N 1.746 121.336 119.600 -0.017 0.000 2.286 209 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 209 M C -1.189 175.117 176.300 0.009 0.000 1.071 209 M CA 1.102 56.390 55.300 -0.019 0.000 1.091 209 M CB -2.204 30.374 32.600 -0.037 0.000 1.260 209 M HN 0.316 nan 8.290 nan 0.000 0.442 210 P HA -0.087 nan 4.420 nan 0.000 0.240 210 P C -1.096 176.227 177.300 0.038 0.000 1.079 210 P CA 0.495 63.602 63.100 0.012 0.000 0.839 210 P CB -0.523 31.180 31.700 0.006 0.000 0.750 211 V N 4.866 124.795 119.914 0.025 0.000 2.294 211 V HA 0.136 4.255 4.120 -0.001 0.000 0.272 211 V C 0.655 176.748 176.094 -0.002 0.000 1.027 211 V CA -0.503 61.818 62.300 0.034 0.000 0.823 211 V CB 1.062 32.900 31.823 0.024 0.000 1.030 211 V HN 0.337 nan 8.190 nan 0.000 0.457 212 E N 6.472 126.662 120.200 -0.017 0.000 2.259 212 E HA 0.304 4.653 4.350 -0.001 0.000 0.281 212 E C -2.463 174.102 176.600 -0.058 0.000 1.027 212 E CA -2.251 54.124 56.400 -0.041 0.000 0.838 212 E CB 1.186 30.855 29.700 -0.052 0.000 1.066 212 E HN 0.365 nan 8.360 nan 0.000 0.401 213 P HA -0.019 nan 4.420 nan 0.000 0.264 213 P C -0.146 177.093 177.300 -0.102 0.000 1.193 213 P CA 0.278 63.323 63.100 -0.093 0.000 0.763 213 P CB 0.459 32.101 31.700 -0.097 0.000 0.810 214 D N -0.339 119.987 120.400 -0.123 0.000 3.046 214 D HA -0.135 4.505 4.640 -0.001 0.000 0.210 214 D C 0.961 177.199 176.300 -0.105 0.000 1.124 214 D CA 1.760 55.680 54.000 -0.134 0.000 0.986 214 D CB -1.651 39.064 40.800 -0.141 0.000 1.118 214 D HN 0.604 nan 8.370 nan 0.000 0.416 215 G N -0.047 108.693 108.800 -0.098 0.000 2.683 215 G HA2 0.129 4.088 3.960 -0.001 0.000 0.260 215 G HA3 0.129 4.088 3.960 -0.001 0.000 0.260 215 G C 1.140 175.958 174.900 -0.136 0.000 1.238 215 G CA 0.006 45.037 45.100 -0.115 0.000 0.934 215 G HN 0.052 nan 8.290 nan 0.000 0.534 216 N N -1.043 117.525 118.700 -0.220 0.000 2.142 216 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 216 N C 1.946 177.308 175.510 -0.246 0.000 1.023 216 N CA 1.100 53.998 53.050 -0.252 0.000 0.852 216 N CB -0.245 38.047 38.487 -0.323 0.000 0.998 216 N HN 0.541 nan 8.380 nan 0.000 0.424 217 Y N 1.635 121.822 120.300 -0.189 0.000 2.165 217 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 217 Y C 2.359 178.148 175.900 -0.186 0.000 1.155 217 Y CA 0.736 58.701 58.100 -0.226 0.000 1.164 217 Y CB -0.981 37.377 38.460 -0.170 0.000 0.978 217 Y HN 0.095 nan 8.280 nan 0.000 0.513 218 D N -0.371 120.036 120.400 0.012 0.000 2.104 218 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 218 D C 1.984 178.276 176.300 -0.014 0.000 0.994 218 D CA 1.605 55.586 54.000 -0.032 0.000 0.830 218 D CB -0.087 40.672 40.800 -0.068 0.000 0.959 218 D HN 0.399 nan 8.370 nan 0.000 0.452 219 Q N -0.567 119.229 119.800 -0.006 0.000 2.079 219 Q HA -0.156 4.183 4.340 -0.001 0.000 0.200 219 Q C 2.428 178.549 176.000 0.202 0.000 0.974 219 Q CA 1.090 56.965 55.803 0.121 0.000 0.840 219 Q CB -0.090 28.734 28.738 0.142 0.000 0.898 219 Q HN 0.462 nan 8.270 nan 0.000 0.430 220 Q N -0.017 119.764 119.800 -0.032 0.000 2.096 220 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 220 Q C 2.039 178.010 176.000 -0.050 0.000 0.982 220 Q CA 1.474 57.122 55.803 -0.259 0.000 0.850 220 Q CB -0.060 28.114 28.738 -0.940 0.000 0.901 220 Q HN 0.417 nan 8.270 nan 0.000 0.422 221 M N -0.433 119.157 119.600 -0.015 0.000 2.123 221 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 221 M C 2.155 178.572 176.300 0.196 0.000 1.069 221 M CA 1.351 56.685 55.300 0.057 0.000 1.133 221 M CB -0.141 32.453 32.600 -0.010 0.000 1.356 221 M HN 0.103 nan 8.290 nan 0.000 0.415 222 R N 0.145 120.788 120.500 0.238 0.000 2.081 222 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 222 R C 2.260 178.860 176.300 0.500 0.000 1.131 222 R CA 1.591 57.923 56.100 0.387 0.000 0.960 222 R CB -0.451 30.095 30.300 0.410 0.000 0.856 222 R HN 0.360 nan 8.270 nan 0.000 0.436 223 A N 0.956 124.101 122.820 0.542 0.000 1.968 223 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 223 A C 2.018 179.936 177.584 0.557 0.000 1.169 223 A CA 0.633 52.948 52.037 0.463 0.000 0.638 223 A CB -0.303 18.982 19.000 0.476 0.000 0.812 223 A HN 0.180 nan 8.150 nan 0.000 0.446 224 L N 0.310 121.925 121.223 0.653 0.000 2.012 224 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 224 L C 2.214 179.451 176.870 0.612 0.000 1.073 224 L CA 1.765 57.040 54.840 0.724 0.000 0.748 224 L CB -0.614 41.787 42.059 0.570 0.000 0.891 224 L HN 0.449 nan 8.230 nan 0.000 0.431 225 I N -0.795 120.044 120.570 0.448 0.000 2.099 225 I HA -0.346 3.823 4.170 -0.001 0.000 0.239 225 I C 2.532 178.830 176.117 0.301 0.000 1.066 225 I CA 1.799 63.317 61.300 0.363 0.000 1.324 225 I CB -0.578 37.584 38.000 0.271 0.000 1.037 225 I HN 0.443 nan 8.210 nan 0.000 0.401 226 S N 0.697 116.560 115.700 0.272 0.000 2.428 226 S HA -0.114 4.355 4.470 -0.001 0.000 0.230 226 S C 1.936 176.608 174.600 0.120 0.000 1.014 226 S CA 0.547 58.850 58.200 0.172 0.000 0.957 226 S CB -0.660 62.677 63.200 0.229 0.000 0.784 226 S HN 0.336 nan 8.310 nan 0.000 0.499 227 L N 0.824 122.166 121.223 0.198 0.000 2.046 227 L HA 0.108 4.447 4.340 -0.001 0.000 0.208 227 L C 2.206 179.204 176.870 0.213 0.000 1.077 227 L CA 1.760 56.721 54.840 0.202 0.000 0.747 227 L CB -1.051 41.152 42.059 0.241 0.000 0.896 227 L HN 0.566 nan 8.230 nan 0.000 0.432 228 W N -0.233 121.045 121.300 -0.037 0.000 2.355 228 W HA -0.260 4.399 4.660 -0.001 0.000 0.309 228 W C 2.263 178.464 176.519 -0.530 0.000 1.206 228 W CA 2.007 58.983 57.345 -0.615 0.000 1.284 228 W CB -0.487 27.998 29.460 -1.624 0.000 1.145 228 W HN 0.264 nan 8.180 nan 0.000 0.502 229 L N 0.915 121.777 121.223 -0.602 0.000 2.017 229 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 229 L C 2.345 178.892 176.870 -0.538 0.000 1.073 229 L CA 2.049 56.392 54.840 -0.827 0.000 0.745 229 L CB -1.125 40.703 42.059 -0.384 0.000 0.894 229 L HN 0.137 nan 8.230 nan 0.000 0.432 230 L N -1.338 119.706 121.223 -0.298 0.000 2.131 230 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 230 L C 2.431 179.222 176.870 -0.132 0.000 1.092 230 L CA 1.087 55.822 54.840 -0.175 0.000 0.759 230 L CB -0.767 41.249 42.059 -0.072 0.000 0.903 230 L HN 0.198 nan 8.230 nan 0.000 0.435 231 S N -0.983 114.623 115.700 -0.158 0.000 2.368 231 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 231 S C 1.919 176.399 174.600 -0.199 0.000 1.030 231 S CA 1.194 59.375 58.200 -0.033 0.000 0.999 231 S CB -0.395 62.848 63.200 0.072 0.000 0.844 231 S HN 0.410 nan 8.310 nan 0.000 0.459 232 Y N 2.646 122.413 120.300 -0.887 0.000 2.242 232 Y HA -0.041 4.508 4.550 -0.001 0.000 0.291 232 Y C 1.848 177.504 175.900 -0.406 0.000 1.137 232 Y CA 1.394 58.915 58.100 -0.964 0.000 1.181 232 Y CB -0.263 37.260 38.460 -1.562 0.000 0.989 232 Y HN 0.363 nan 8.280 nan 0.000 0.527 233 I N -3.101 117.313 120.570 -0.260 0.000 3.684 233 I HA 0.366 4.535 4.170 -0.001 0.000 0.304 233 I C 1.636 177.632 176.117 -0.202 0.000 1.278 233 I CA 0.925 62.089 61.300 -0.227 0.000 1.272 233 I CB -0.214 37.696 38.000 -0.151 0.000 1.029 233 I HN 0.268 nan 8.210 nan 0.000 0.458 234 G N 1.754 110.473 108.800 -0.134 0.000 2.258 234 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.233 234 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.233 234 G C 0.943 175.879 174.900 0.061 0.000 1.006 234 G CA 0.625 45.696 45.100 -0.048 0.000 0.620 234 G HN 0.677 nan 8.290 nan 0.000 0.511 235 V N -0.645 119.267 119.914 -0.002 0.000 2.515 235 V HA 0.345 4.465 4.120 -0.001 0.000 0.250 235 V C 1.392 177.512 176.094 0.042 0.000 1.058 235 V CA 1.520 63.825 62.300 0.008 0.000 1.064 235 V CB -0.242 31.562 31.823 -0.032 0.000 0.675 235 V HN 0.628 nan 8.190 nan 0.000 0.461 236 V N 3.661 123.615 119.914 0.067 0.000 2.383 236 V HA 0.573 4.693 4.120 -0.001 0.000 0.275 236 V C -0.154 176.055 176.094 0.192 0.000 1.036 236 V CA 0.256 62.621 62.300 0.108 0.000 0.889 236 V CB 0.546 32.438 31.823 0.115 0.000 0.985 236 V HN 1.014 nan 8.190 nan 0.000 0.459 237 N N 2.419 121.176 118.700 0.095 0.000 3.243 237 N HA 0.222 4.962 4.740 -0.001 0.000 0.280 237 N C 0.487 175.696 175.510 -0.502 0.000 1.545 237 N CA -0.865 52.174 53.050 -0.019 0.000 0.854 237 N CB 0.933 39.463 38.487 0.072 0.000 1.612 237 N HN 0.272 nan 8.380 nan 0.000 0.577 238 Q N -0.959 118.291 119.800 -0.917 0.000 2.152 238 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 238 Q C 0.870 176.555 176.000 -0.525 0.000 0.985 238 Q CA 2.437 57.553 55.803 -1.146 0.000 0.863 238 Q CB -0.326 27.955 28.738 -0.762 0.000 0.904 238 Q HN 0.826 nan 8.270 nan 0.000 0.422 239 T N -2.575 111.790 114.554 -0.316 0.000 3.169 239 T HA 0.062 4.411 4.350 -0.001 0.000 0.250 239 T C 0.002 174.625 174.700 -0.129 0.000 1.111 239 T CA 0.346 62.336 62.100 -0.183 0.000 1.010 239 T CB 0.089 68.886 68.868 -0.119 0.000 0.984 239 T HN 0.159 nan 8.240 nan 0.000 0.537 240 N N 1.249 119.869 118.700 -0.134 0.000 3.111 240 N HA 0.175 4.915 4.740 -0.001 0.000 0.200 240 N C -0.639 174.853 175.510 -0.030 0.000 1.464 240 N CA -0.124 52.889 53.050 -0.063 0.000 0.758 240 N CB 0.965 39.434 38.487 -0.030 0.000 1.548 240 N HN 0.427 nan 8.380 nan 0.000 0.595 241 T N -0.954 113.583 114.554 -0.027 0.000 2.897 241 T HA 0.632 4.981 4.350 -0.001 0.000 0.278 241 T C 0.311 175.045 174.700 0.056 0.000 0.981 241 T CA -0.691 61.438 62.100 0.049 0.000 0.973 241 T CB 0.935 69.831 68.868 0.048 0.000 1.092 241 T HN 0.185 nan 8.240 nan 0.000 0.543 242 I N 1.957 122.587 120.570 0.101 0.000 2.359 242 I HA 0.237 4.406 4.170 -0.001 0.000 0.284 242 I C 0.266 176.458 176.117 0.126 0.000 1.018 242 I CA -0.714 60.625 61.300 0.065 0.000 1.173 242 I CB 1.083 39.089 38.000 0.011 0.000 1.326 242 I HN 0.923 nan 8.210 nan 0.000 0.462 243 S N 4.705 120.461 115.700 0.094 0.000 3.549 243 S HA -0.230 4.239 4.470 -0.001 0.000 0.366 243 S C 1.196 175.895 174.600 0.164 0.000 1.012 243 S CA 0.861 59.146 58.200 0.141 0.000 1.141 243 S CB -1.141 62.174 63.200 0.192 0.000 0.910 243 S HN 1.277 nan 8.310 nan 0.000 0.471 244 G N -0.848 107.947 108.800 -0.009 0.000 2.345 244 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 244 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 244 G C -0.054 174.707 174.900 -0.232 0.000 1.058 244 G CA -0.114 44.764 45.100 -0.369 0.000 0.632 244 G HN 0.599 nan 8.290 nan 0.000 0.508 245 F N 1.621 121.712 119.950 0.235 0.000 2.375 245 F HA 0.711 5.237 4.527 -0.001 0.000 0.333 245 F C 0.541 176.450 175.800 0.180 0.000 1.104 245 F CA -0.053 58.046 58.000 0.165 0.000 1.149 245 F CB 0.895 39.880 39.000 -0.024 0.000 1.190 245 F HN 0.470 nan 8.300 nan 0.000 0.533 246 Y N -0.491 119.910 120.300 0.168 0.000 2.624 246 Y HA 0.655 5.204 4.550 -0.001 0.000 0.334 246 Y C -2.026 173.914 175.900 0.066 0.000 1.155 246 Y CA -2.667 55.513 58.100 0.133 0.000 1.046 246 Y CB 0.535 39.084 38.460 0.149 0.000 1.316 246 Y HN 0.366 nan 8.280 nan 0.000 0.457 247 F N 1.657 121.759 119.950 0.255 0.000 2.399 247 F HA 0.665 5.191 4.527 -0.001 0.000 0.334 247 F C 0.543 176.711 175.800 0.614 0.000 1.097 247 F CA -0.302 57.882 58.000 0.306 0.000 1.076 247 F CB 2.037 41.267 39.000 0.383 0.000 1.162 247 F HN 0.630 nan 8.300 nan 0.000 0.495 248 S N 1.852 117.975 115.700 0.704 0.000 2.536 248 S HA 0.677 5.146 4.470 -0.001 0.000 0.287 248 S C -1.108 173.632 174.600 0.234 0.000 1.101 248 S CA -0.465 58.071 58.200 0.560 0.000 0.950 248 S CB 1.622 65.185 63.200 0.604 0.000 1.056 248 S HN 0.583 nan 8.310 nan 0.000 0.481 249 S N 2.660 118.277 115.700 -0.139 0.000 2.594 249 S HA 0.428 4.897 4.470 -0.001 0.000 0.296 249 S C 0.632 175.121 174.600 -0.185 0.000 1.124 249 S CA -0.704 57.271 58.200 -0.376 0.000 1.011 249 S CB 1.243 63.761 63.200 -1.136 0.000 1.016 249 S HN 0.809 nan 8.310 nan 0.000 0.485 250 K N 1.242 121.577 120.400 -0.108 0.000 2.032 250 K HA -0.065 4.254 4.320 -0.001 0.000 0.209 250 K C 1.022 177.609 176.600 -0.022 0.000 1.048 250 K CA 1.727 57.976 56.287 -0.064 0.000 0.927 250 K CB -0.250 32.230 32.500 -0.035 0.000 0.712 250 K HN 0.798 nan 8.250 nan 0.000 0.441 251 T N -1.170 113.362 114.554 -0.036 0.000 2.945 251 T HA 0.561 4.911 4.350 -0.001 0.000 0.286 251 T C -0.693 174.013 174.700 0.010 0.000 1.025 251 T CA -1.063 61.038 62.100 0.001 0.000 1.039 251 T CB 2.027 70.864 68.868 -0.052 0.000 1.068 251 T HN -0.022 nan 8.240 nan 0.000 0.497 252 R N -0.007 120.517 120.500 0.040 0.000 2.510 252 R HA 0.571 4.911 4.340 -0.001 0.000 0.294 252 R C 0.384 176.668 176.300 -0.027 0.000 1.056 252 R CA 0.551 56.650 56.100 -0.003 0.000 0.918 252 R CB 0.738 30.996 30.300 -0.070 0.000 1.187 252 R HN 1.463 nan 8.270 nan 0.000 0.437 253 G N 2.122 110.929 108.800 0.011 0.000 2.141 253 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.195 253 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.195 253 G C -0.510 174.412 174.900 0.037 0.000 1.012 253 G CA 0.281 45.416 45.100 0.058 0.000 0.696 253 G HN 0.651 nan 8.290 nan 0.000 0.508 254 Q N -1.543 118.119 119.800 -0.231 0.000 2.565 254 Q HA 0.709 5.049 4.340 -0.001 0.000 0.294 254 Q C 1.329 176.686 176.000 -1.072 0.000 1.005 254 Q CA 0.030 55.397 55.803 -0.727 0.000 0.771 254 Q CB 1.148 29.697 28.738 -0.315 0.000 1.486 254 Q HN 0.772 nan 8.270 nan 0.000 0.422 255 A N 1.160 123.151 122.820 -1.381 0.000 2.024 255 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 255 A C 1.406 178.831 177.584 -0.265 0.000 1.164 255 A CA 1.355 52.961 52.037 -0.719 0.000 0.643 255 A CB -0.376 18.459 19.000 -0.276 0.000 0.806 255 A HN 0.580 nan 8.150 nan 0.000 0.451 256 L N -0.246 120.840 121.223 -0.229 0.000 2.607 256 L HA 0.100 4.440 4.340 -0.001 0.000 0.228 256 L C -0.476 176.342 176.870 -0.088 0.000 1.123 256 L CA -0.543 54.233 54.840 -0.107 0.000 0.890 256 L CB -0.263 41.747 42.059 -0.081 0.000 1.103 256 L HN 0.107 nan 8.230 nan 0.000 0.468 257 D N 0.900 121.239 120.400 -0.101 0.000 2.586 257 D HA 0.032 4.671 4.640 -0.001 0.000 0.234 257 D C 0.160 176.421 176.300 -0.065 0.000 1.132 257 D CA 0.924 54.862 54.000 -0.103 0.000 0.860 257 D CB 0.652 41.476 40.800 0.039 0.000 1.159 257 D HN -0.102 nan 8.370 nan 0.000 0.490 258 S N 1.865 117.434 115.700 -0.219 0.000 2.626 258 S HA 0.330 4.799 4.470 -0.001 0.000 0.275 258 S C -1.720 172.791 174.600 -0.147 0.000 1.175 258 S CA -0.789 57.379 58.200 -0.053 0.000 0.982 258 S CB 0.227 63.428 63.200 0.003 0.000 1.093 258 S HN 0.356 nan 8.310 nan 0.000 0.472 259 W N 3.304 124.766 121.300 0.270 0.000 2.308 259 W HA 0.452 5.112 4.660 -0.001 0.000 0.311 259 W C 0.342 177.087 176.519 0.377 0.000 1.088 259 W CA -0.425 57.123 57.345 0.338 0.000 1.309 259 W CB 1.365 31.004 29.460 0.298 0.000 1.229 259 W HN 0.382 nan 8.180 nan 0.000 0.427 260 T N 4.307 119.114 114.554 0.422 0.000 2.859 260 T HA 0.329 4.679 4.350 -0.001 0.000 0.281 260 T C -0.767 173.740 174.700 -0.322 0.000 1.005 260 T CA -0.738 61.358 62.100 -0.006 0.000 1.025 260 T CB 1.209 69.833 68.868 -0.408 0.000 0.977 260 T HN 0.151 nan 8.240 nan 0.000 0.458 261 L N 4.272 125.171 121.223 -0.540 0.000 2.369 261 L HA 0.485 4.825 4.340 -0.001 0.000 0.279 261 L C -1.374 174.886 176.870 -1.017 0.000 1.108 261 L CA 0.228 54.549 54.840 -0.865 0.000 0.852 261 L CB -0.732 40.976 42.059 -0.584 0.000 1.169 261 L HN 0.448 nan 8.230 nan 0.000 0.452 262 F N 4.649 124.194 119.950 -0.675 0.000 2.575 262 F HA 0.471 4.997 4.527 -0.000 0.000 0.330 262 F C -0.769 174.929 175.800 -0.169 0.000 1.056 262 F CA -0.600 57.036 58.000 -0.606 0.000 0.964 262 F CB 1.371 39.955 39.000 -0.693 0.000 1.258 262 F HN 0.321 nan 8.300 nan 0.000 0.484 263 Y N 0.378 120.894 120.300 0.361 0.000 2.373 263 Y HA 0.472 5.022 4.550 -0.001 0.000 0.336 263 Y C -0.370 175.633 175.900 0.172 0.000 0.979 263 Y CA -0.724 57.446 58.100 0.116 0.000 1.080 263 Y CB 1.589 40.022 38.460 -0.045 0.000 1.190 263 Y HN 0.568 nan 8.280 nan 0.000 0.446 264 T N 3.647 117.870 114.554 -0.551 0.000 2.909 264 T HA 0.227 4.576 4.350 -0.001 0.000 0.286 264 T C 0.803 174.985 174.700 -0.863 0.000 1.002 264 T CA 0.006 61.809 62.100 -0.495 0.000 1.074 264 T CB 1.381 70.070 68.868 -0.298 0.000 0.984 264 T HN 0.883 nan 8.240 nan 0.000 0.495 265 T N 2.118 116.421 114.554 -0.417 0.000 3.040 265 T HA 0.045 4.395 4.350 -0.001 0.000 0.252 265 T C 1.550 176.145 174.700 -0.175 0.000 1.064 265 T CA 0.176 62.121 62.100 -0.258 0.000 1.110 265 T CB 0.040 68.847 68.868 -0.103 0.000 0.921 265 T HN 0.734 nan 8.240 nan 0.000 0.480 266 N N 1.072 119.674 118.700 -0.163 0.000 2.170 266 N HA 0.044 4.783 4.740 -0.001 0.000 0.222 266 N C 0.216 175.660 175.510 -0.110 0.000 1.218 266 N CA -0.193 52.791 53.050 -0.111 0.000 0.889 266 N CB 0.338 38.771 38.487 -0.090 0.000 1.083 266 N HN 0.349 nan 8.380 nan 0.000 0.520 267 T N -1.819 112.654 114.554 -0.136 0.000 2.949 267 T HA 0.345 4.695 4.350 -0.001 0.000 0.287 267 T C -0.074 174.562 174.700 -0.106 0.000 1.034 267 T CA -0.798 61.227 62.100 -0.125 0.000 1.018 267 T CB 1.460 70.231 68.868 -0.162 0.000 1.135 267 T HN -0.023 nan 8.240 nan 0.000 0.532 268 N N 0.573 119.221 118.700 -0.087 0.000 2.412 268 N HA 0.077 4.816 4.740 -0.001 0.000 0.254 268 N C -0.587 174.888 175.510 -0.059 0.000 1.232 268 N CA 0.160 53.173 53.050 -0.063 0.000 0.880 268 N CB 0.118 38.574 38.487 -0.051 0.000 1.076 268 N HN 0.473 nan 8.380 nan 0.000 0.458 269 R N 2.103 122.579 120.500 -0.040 0.000 2.437 269 R HA 0.322 4.661 4.340 -0.001 0.000 0.310 269 R C -0.539 175.754 176.300 -0.010 0.000 0.955 269 R CA -1.084 55.001 56.100 -0.025 0.000 0.851 269 R CB 1.230 31.518 30.300 -0.020 0.000 1.161 269 R HN 0.483 nan 8.270 nan 0.000 0.446 270 V N 0.847 120.759 119.914 -0.003 0.000 2.872 270 V HA 0.040 4.159 4.120 -0.001 0.000 0.307 270 V C -0.084 176.013 176.094 0.006 0.000 1.072 270 V CA -0.118 62.184 62.300 0.002 0.000 1.148 270 V CB 0.509 32.335 31.823 0.006 0.000 0.954 270 V HN 0.740 nan 8.190 nan 0.000 0.490 271 Q N 3.701 123.508 119.800 0.011 0.000 2.456 271 Q HA 0.548 4.888 4.340 -0.001 0.000 0.252 271 Q C -0.810 175.207 176.000 0.029 0.000 1.042 271 Q CA -0.361 55.452 55.803 0.017 0.000 0.766 271 Q CB 1.607 30.355 28.738 0.016 0.000 1.196 271 Q HN 0.805 nan 8.270 nan 0.000 0.504 272 I N 1.017 121.604 120.570 0.029 0.000 2.533 272 I HA -0.003 4.166 4.170 -0.001 0.000 0.284 272 I C 1.188 177.337 176.117 0.053 0.000 1.109 272 I CA 0.495 61.831 61.300 0.060 0.000 1.412 272 I CB 1.038 39.067 38.000 0.048 0.000 1.396 272 I HN 0.540 nan 8.210 nan 0.000 0.543 273 T N 4.814 119.407 114.554 0.065 0.000 2.990 273 T HA 0.108 4.457 4.350 -0.001 0.000 0.250 273 T C 0.087 174.781 174.700 -0.011 0.000 1.041 273 T CA 0.159 62.278 62.100 0.031 0.000 1.010 273 T CB 0.092 68.983 68.868 0.037 0.000 1.003 273 T HN 0.787 nan 8.240 nan 0.000 0.499 274 Q N -0.126 119.637 119.800 -0.063 0.000 2.687 274 Q HA 0.412 4.751 4.340 -0.001 0.000 0.295 274 Q C -1.213 174.609 176.000 -0.297 0.000 0.920 274 Q CA -1.148 54.546 55.803 -0.183 0.000 0.766 274 Q CB 1.398 29.980 28.738 -0.260 0.000 1.467 274 Q HN 0.037 nan 8.270 nan 0.000 0.415 275 R N 1.155 121.505 120.500 -0.251 0.000 2.389 275 R HA 0.257 4.597 4.340 -0.001 0.000 0.295 275 R C -1.042 175.005 176.300 -0.423 0.000 1.075 275 R CA 0.006 56.005 56.100 -0.168 0.000 1.005 275 R CB 0.559 30.821 30.300 -0.064 0.000 0.987 275 R HN 0.611 nan 8.270 nan 0.000 0.452 276 H N 4.242 123.174 119.070 -0.230 0.000 2.538 276 H HA 0.304 4.860 4.556 -0.001 0.000 0.353 276 H C -1.400 173.672 175.328 -0.426 0.000 1.109 276 H CA -0.515 55.158 56.048 -0.625 0.000 1.192 276 H CB 1.737 30.601 29.762 -1.496 0.000 1.555 276 H HN 0.502 nan 8.280 nan 0.000 0.518 277 F N 1.743 121.535 119.950 -0.265 0.000 2.569 277 F HA 0.618 5.145 4.527 -0.001 0.000 0.312 277 F C -1.456 174.437 175.800 0.155 0.000 1.109 277 F CA -0.478 57.478 58.000 -0.074 0.000 0.919 277 F CB 1.472 40.337 39.000 -0.225 0.000 1.211 277 F HN 0.645 nan 8.300 nan 0.000 0.446 278 A N 4.081 126.356 122.820 -0.909 0.000 2.549 278 A HA 0.687 5.006 4.320 -0.001 0.000 0.297 278 A C -2.351 174.588 177.584 -1.075 0.000 1.061 278 A CA -0.544 51.058 52.037 -0.726 0.000 0.690 278 A CB 0.860 19.756 19.000 -0.173 0.000 1.287 278 A HN 0.622 nan 8.150 nan 0.000 0.402 279 Y N 0.485 120.573 120.300 -0.352 0.000 2.313 279 Y HA 0.514 5.064 4.550 -0.001 0.000 0.332 279 Y C 0.144 176.077 175.900 0.054 0.000 1.071 279 Y CA -0.485 57.582 58.100 -0.056 0.000 1.169 279 Y CB 1.613 40.194 38.460 0.202 0.000 1.192 279 Y HN 0.354 nan 8.280 nan 0.000 0.487 280 V N 3.666 123.723 119.914 0.238 0.000 2.569 280 V HA 0.400 4.519 4.120 -0.001 0.000 0.301 280 V C -0.460 175.845 176.094 0.353 0.000 1.044 280 V CA -1.110 61.337 62.300 0.245 0.000 0.874 280 V CB 1.414 33.334 31.823 0.161 0.000 1.002 280 V HN 0.999 nan 8.190 nan 0.000 0.424 281 C N 2.904 122.382 119.300 0.297 0.000 2.470 281 C HA 0.962 5.421 4.460 -0.001 0.000 0.341 281 C C 0.648 175.721 174.990 0.139 0.000 1.190 281 C CA -0.814 58.366 59.018 0.270 0.000 1.904 281 C CB 1.026 28.787 27.740 0.033 0.000 2.354 281 C HN 1.151 nan 8.230 nan 0.000 0.509 282 A N 2.233 124.962 122.820 -0.151 0.000 2.404 282 A HA 0.414 4.733 4.320 -0.001 0.000 0.273 282 A C 1.378 178.738 177.584 -0.372 0.000 1.144 282 A CA -0.328 51.312 52.037 -0.662 0.000 0.806 282 A CB 0.016 18.313 19.000 -1.172 0.000 1.080 282 A HN 1.081 nan 8.150 nan 0.000 0.509 283 R N 2.249 122.579 120.500 -0.283 0.000 2.075 283 R HA -0.046 4.294 4.340 -0.001 0.000 0.226 283 R C 0.982 177.126 176.300 -0.260 0.000 1.114 283 R CA 1.453 57.427 56.100 -0.210 0.000 0.972 283 R CB -0.099 30.110 30.300 -0.152 0.000 0.869 283 R HN 0.797 nan 8.270 nan 0.000 0.437 284 S N -0.042 115.464 115.700 -0.323 0.000 2.586 284 S HA 0.288 4.758 4.470 -0.001 0.000 0.274 284 S C -2.111 172.116 174.600 -0.621 0.000 1.281 284 S CA -1.512 56.351 58.200 -0.562 0.000 1.035 284 S CB 1.748 64.665 63.200 -0.471 0.000 0.962 284 S HN 0.002 nan 8.310 nan 0.000 0.512 285 P HA -0.028 nan 4.420 nan 0.000 0.230 285 P C 0.457 177.221 177.300 -0.894 0.000 1.158 285 P CA 0.774 63.214 63.100 -1.101 0.000 0.769 285 P CB -0.210 30.370 31.700 -1.867 0.000 0.807 286 D N -0.961 119.046 120.400 -0.655 0.000 2.392 286 D HA -0.192 4.447 4.640 -0.001 0.000 0.228 286 D C 1.652 177.830 176.300 -0.202 0.000 1.003 286 D CA 0.256 54.075 54.000 -0.302 0.000 0.917 286 D CB -1.501 39.295 40.800 -0.007 0.000 0.890 286 D HN 0.429 nan 8.370 nan 0.000 0.532 287 W N 1.608 122.729 121.300 -0.298 0.000 2.342 287 W HA -0.132 4.528 4.660 -0.001 0.000 0.297 287 W C 0.976 177.446 176.519 -0.082 0.000 1.213 287 W CA 0.401 57.615 57.345 -0.219 0.000 1.251 287 W CB -1.116 28.137 29.460 -0.345 0.000 1.136 287 W HN -0.113 nan 8.180 nan 0.000 0.526 288 N N 1.458 119.548 118.700 -1.018 0.000 2.258 288 N HA -0.174 4.566 4.740 -0.001 0.000 0.187 288 N C 1.659 176.985 175.510 -0.306 0.000 1.012 288 N CA 2.071 54.537 53.050 -0.973 0.000 0.870 288 N CB -0.322 37.496 38.487 -1.115 0.000 0.977 288 N HN 0.206 nan 8.380 nan 0.000 0.434 289 V N 0.372 120.185 119.914 -0.167 0.000 3.660 289 V HA 0.039 4.158 4.120 -0.001 0.000 0.276 289 V C -0.125 176.109 176.094 0.233 0.000 1.317 289 V CA 0.105 62.471 62.300 0.110 0.000 1.097 289 V CB 0.092 32.003 31.823 0.147 0.000 0.863 289 V HN -0.005 nan 8.190 nan 0.000 0.438 290 D N 0.683 121.233 120.400 0.250 0.000 2.393 290 D HA 0.146 4.786 4.640 -0.001 0.000 0.232 290 D C 1.106 177.624 176.300 0.363 0.000 1.192 290 D CA 0.063 54.283 54.000 0.366 0.000 0.882 290 D CB 1.241 42.304 40.800 0.438 0.000 1.038 290 D HN 0.320 nan 8.370 nan 0.000 0.499 291 K N 1.015 121.599 120.400 0.308 0.000 2.155 291 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 291 K C 1.912 178.618 176.600 0.177 0.000 1.052 291 K CA 0.524 56.946 56.287 0.226 0.000 0.948 291 K CB 0.288 32.900 32.500 0.187 0.000 0.728 291 K HN 0.185 nan 8.250 nan 0.000 0.448 292 S N 0.725 116.570 115.700 0.240 0.000 2.345 292 S HA -0.147 4.322 4.470 -0.001 0.000 0.220 292 S C 1.382 175.799 174.600 -0.304 0.000 1.031 292 S CA 0.714 58.935 58.200 0.036 0.000 0.996 292 S CB -0.316 63.027 63.200 0.239 0.000 0.882 292 S HN 0.450 nan 8.310 nan 0.000 0.445 293 W N 2.159 123.372 121.300 -0.146 0.000 2.318 293 W HA -0.155 4.504 4.660 -0.001 0.000 0.313 293 W C 1.848 178.344 176.519 -0.040 0.000 1.221 293 W CA 1.297 58.598 57.345 -0.074 0.000 1.266 293 W CB -0.590 28.954 29.460 0.141 0.000 1.150 293 W HN 0.268 nan 8.180 nan 0.000 0.496 294 I N 0.604 121.352 120.570 0.297 0.000 2.361 294 I HA -0.286 3.884 4.170 -0.001 0.000 0.251 294 I C 2.601 178.735 176.117 0.027 0.000 1.133 294 I CA 1.424 62.865 61.300 0.234 0.000 1.413 294 I CB -0.778 37.401 38.000 0.298 0.000 1.073 294 I HN -0.099 nan 8.210 nan 0.000 0.424 295 A N 0.514 123.281 122.820 -0.088 0.000 1.897 295 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 295 A C 2.523 179.930 177.584 -0.296 0.000 1.181 295 A CA 1.359 53.258 52.037 -0.230 0.000 0.620 295 A CB -0.766 17.999 19.000 -0.393 0.000 0.821 295 A HN 0.378 nan 8.150 nan 0.000 0.443 296 A N -0.245 122.374 122.820 -0.336 0.000 2.019 296 A HA 0.180 4.500 4.320 -0.001 0.000 0.219 296 A C 2.305 179.763 177.584 -0.210 0.000 1.164 296 A CA 1.915 53.791 52.037 -0.268 0.000 0.644 296 A CB -0.669 18.047 19.000 -0.472 0.000 0.805 296 A HN 0.988 nan 8.150 nan 0.000 0.449 297 A N -0.418 122.281 122.820 -0.201 0.000 2.021 297 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 297 A C 1.909 179.481 177.584 -0.019 0.000 1.163 297 A CA 0.995 52.981 52.037 -0.085 0.000 0.676 297 A CB -0.383 18.605 19.000 -0.021 0.000 0.818 297 A HN 0.574 nan 8.150 nan 0.000 0.453 298 N N 0.274 118.953 118.700 -0.035 0.000 2.171 298 N HA -0.047 4.693 4.740 -0.001 0.000 0.184 298 N C 1.698 177.185 175.510 -0.039 0.000 1.021 298 N CA 1.197 54.234 53.050 -0.021 0.000 0.854 298 N CB -0.227 38.242 38.487 -0.031 0.000 0.994 298 N HN 0.427 nan 8.380 nan 0.000 0.426 299 L N 0.963 122.144 121.223 -0.071 0.000 2.083 299 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 299 L C 2.325 179.179 176.870 -0.025 0.000 1.083 299 L CA 1.038 55.842 54.840 -0.059 0.000 0.752 299 L CB -0.860 41.160 42.059 -0.065 0.000 0.899 299 L HN 0.151 nan 8.230 nan 0.000 0.433 300 T N 0.159 114.717 114.554 0.007 0.000 2.665 300 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 300 T C 1.974 176.702 174.700 0.046 0.000 1.035 300 T CA 1.602 63.741 62.100 0.065 0.000 1.151 300 T CB -0.248 68.698 68.868 0.131 0.000 0.862 300 T HN 0.487 nan 8.240 nan 0.000 0.438 301 A N 0.770 123.614 122.820 0.039 0.000 1.972 301 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 301 A C 2.274 179.856 177.584 -0.004 0.000 1.169 301 A CA 1.166 53.221 52.037 0.031 0.000 0.635 301 A CB -0.688 18.328 19.000 0.027 0.000 0.810 301 A HN 0.566 nan 8.150 nan 0.000 0.446 302 I N -0.766 119.791 120.570 -0.022 0.000 2.233 302 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 302 I C 2.337 178.418 176.117 -0.059 0.000 1.093 302 I CA 0.974 62.254 61.300 -0.035 0.000 1.380 302 I CB -0.555 37.415 38.000 -0.050 0.000 1.067 302 I HN 0.126 nan 8.210 nan 0.000 0.413 303 V N 0.958 120.807 119.914 -0.108 0.000 2.282 303 V HA -0.334 3.786 4.120 -0.001 0.000 0.249 303 V C 2.489 178.430 176.094 -0.255 0.000 1.057 303 V CA 2.145 64.314 62.300 -0.217 0.000 1.032 303 V CB -0.499 31.112 31.823 -0.354 0.000 0.645 303 V HN 0.407 nan 8.190 nan 0.000 0.447 304 M N -0.694 118.800 119.600 -0.178 0.000 2.319 304 M HA -0.053 4.427 4.480 -0.001 0.000 0.265 304 M C 2.246 178.561 176.300 0.026 0.000 1.068 304 M CA 1.548 56.813 55.300 -0.059 0.000 1.118 304 M CB -0.437 32.212 32.600 0.082 0.000 1.395 304 M HN 0.402 nan 8.290 nan 0.000 0.435 305 A N 0.066 122.916 122.820 0.049 0.000 1.930 305 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 305 A C 2.204 179.850 177.584 0.104 0.000 1.175 305 A CA 1.623 53.767 52.037 0.179 0.000 0.627 305 A CB -1.077 18.029 19.000 0.177 0.000 0.815 305 A HN 0.764 nan 8.150 nan 0.000 0.443 306 C N -0.320 118.989 119.300 0.015 0.000 2.576 306 C HA 0.518 4.977 4.460 -0.001 0.000 0.267 306 C C 1.082 176.038 174.990 -0.057 0.000 1.364 306 C CA -0.200 58.808 59.018 -0.017 0.000 1.723 306 C CB -1.859 25.864 27.740 -0.028 0.000 1.778 306 C HN 0.618 nan 8.230 nan 0.000 0.572 307 R N -1.345 119.113 120.500 -0.070 0.000 2.885 307 R HA 0.573 4.913 4.340 -0.001 0.000 0.260 307 R C -1.203 175.046 176.300 -0.086 0.000 1.107 307 R CA -0.658 55.391 56.100 -0.086 0.000 0.978 307 R CB 0.247 30.489 30.300 -0.097 0.000 1.227 307 R HN -0.012 nan 8.270 nan 0.000 0.473 308 Q N 1.955 121.702 119.800 -0.088 0.000 2.421 308 Q HA 0.345 4.685 4.340 -0.001 0.000 0.242 308 Q C -2.060 173.897 176.000 -0.072 0.000 1.024 308 Q CA -1.771 53.984 55.803 -0.080 0.000 0.891 308 Q CB 1.472 30.159 28.738 -0.086 0.000 1.222 308 Q HN 0.461 nan 8.270 nan 0.000 0.483 309 P HA 0.351 nan 4.420 nan 0.000 0.277 309 P C -2.521 174.718 177.300 -0.102 0.000 1.271 309 P CA -1.693 61.399 63.100 -0.013 0.000 0.795 309 P CB -0.258 31.517 31.700 0.124 0.000 1.101 310 P HA -0.005 nan 4.420 nan 0.000 0.264 310 P C -0.344 176.873 177.300 -0.138 0.000 1.183 310 P CA 0.251 63.232 63.100 -0.199 0.000 0.763 310 P CB 0.027 31.471 31.700 -0.427 0.000 0.807 311 V N 4.820 124.649 119.914 -0.142 0.000 2.655 311 V HA 0.014 4.134 4.120 -0.001 0.000 0.300 311 V C 0.592 176.614 176.094 -0.119 0.000 1.044 311 V CA 0.197 62.384 62.300 -0.188 0.000 1.095 311 V CB -0.648 31.124 31.823 -0.086 0.000 0.952 311 V HN 0.326 nan 8.190 nan 0.000 0.485 312 F N 2.511 122.376 119.950 -0.143 0.000 2.471 312 F HA 0.465 4.991 4.527 -0.001 0.000 0.353 312 F C 0.976 176.737 175.800 -0.065 0.000 1.113 312 F CA -0.333 57.575 58.000 -0.155 0.000 1.262 312 F CB 0.384 39.149 39.000 -0.392 0.000 1.146 312 F HN 0.596 nan 8.300 nan 0.000 0.578 313 A N 3.187 126.121 122.820 0.190 0.000 2.546 313 A HA 0.038 4.358 4.320 -0.001 0.000 0.243 313 A C 1.475 179.102 177.584 0.072 0.000 1.063 313 A CA -0.433 51.663 52.037 0.098 0.000 0.757 313 A CB -0.134 18.906 19.000 0.067 0.000 0.991 313 A HN 0.834 nan 8.150 nan 0.000 0.503 314 N N 1.156 119.890 118.700 0.056 0.000 2.096 314 N HA -0.252 4.488 4.740 -0.001 0.000 0.195 314 N C 1.892 177.411 175.510 0.015 0.000 1.017 314 N CA 1.989 55.065 53.050 0.043 0.000 0.870 314 N CB -0.237 38.273 38.487 0.039 0.000 1.024 314 N HN 0.922 nan 8.380 nan 0.000 0.434 315 Q N 0.081 119.885 119.800 0.007 0.000 2.364 315 Q HA -0.035 4.304 4.340 -0.001 0.000 0.207 315 Q C 1.434 177.410 176.000 -0.040 0.000 0.970 315 Q CA 1.435 57.231 55.803 -0.011 0.000 0.888 315 Q CB -0.271 28.462 28.738 -0.008 0.000 0.951 315 Q HN 0.305 nan 8.270 nan 0.000 0.469 316 G N 1.246 110.011 108.800 -0.059 0.000 2.985 316 G HA2 0.218 4.178 3.960 -0.001 0.000 0.209 316 G HA3 0.218 4.178 3.960 -0.001 0.000 0.209 316 G C 0.351 175.122 174.900 -0.215 0.000 1.165 316 G CA 0.551 45.575 45.100 -0.127 0.000 0.776 316 G HN 0.281 nan 8.290 nan 0.000 0.541 317 V N -1.548 118.273 119.914 -0.155 0.000 3.040 317 V HA 0.714 4.833 4.120 -0.001 0.000 0.312 317 V C 0.302 176.360 176.094 -0.060 0.000 1.115 317 V CA -2.023 60.185 62.300 -0.152 0.000 0.998 317 V CB 1.722 33.474 31.823 -0.118 0.000 1.042 317 V HN 0.300 nan 8.190 nan 0.000 0.433 318 I N 0.424 120.974 120.570 -0.034 0.000 2.948 318 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 318 I C 1.440 177.575 176.117 0.029 0.000 1.226 318 I CA 0.043 61.350 61.300 0.012 0.000 1.413 318 I CB 0.093 38.126 38.000 0.055 0.000 1.352 318 I HN 0.710 nan 8.210 nan 0.000 0.597 319 N N 3.308 122.033 118.700 0.042 0.000 2.049 319 N HA -0.273 4.467 4.740 -0.001 0.000 0.198 319 N C 1.537 177.097 175.510 0.083 0.000 1.030 319 N CA 2.143 55.226 53.050 0.054 0.000 0.870 319 N CB -0.475 38.042 38.487 0.049 0.000 1.045 319 N HN 0.706 nan 8.380 nan 0.000 0.434 320 Q N 0.088 119.959 119.800 0.118 0.000 2.291 320 Q HA 0.086 4.425 4.340 -0.001 0.000 0.206 320 Q C 1.558 177.652 176.000 0.157 0.000 0.976 320 Q CA 1.323 57.241 55.803 0.192 0.000 0.875 320 Q CB -0.052 28.848 28.738 0.270 0.000 0.927 320 Q HN 0.426 nan 8.270 nan 0.000 0.450 321 A N -0.206 122.581 122.820 -0.055 0.000 2.275 321 A HA 0.062 4.381 4.320 -0.001 0.000 0.212 321 A C 0.330 178.000 177.584 0.142 0.000 1.201 321 A CA -0.166 51.715 52.037 -0.260 0.000 0.843 321 A CB 0.191 18.837 19.000 -0.590 0.000 0.873 321 A HN 0.228 nan 8.150 nan 0.000 0.492 322 Q N 0.457 120.328 119.800 0.119 0.000 2.299 322 Q HA 0.238 4.577 4.340 -0.001 0.000 0.246 322 Q C -0.348 175.705 176.000 0.089 0.000 0.935 322 Q CA -0.539 55.328 55.803 0.108 0.000 0.887 322 Q CB 0.422 29.203 28.738 0.071 0.000 1.223 322 Q HN 0.466 nan 8.270 nan 0.000 0.439 323 N N 1.163 119.900 118.700 0.062 0.000 2.754 323 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 323 N C -1.007 174.465 175.510 -0.063 0.000 1.093 323 N CA 0.677 53.735 53.050 0.013 0.000 0.699 323 N CB -0.687 37.810 38.487 0.017 0.000 1.016 323 N HN 0.430 nan 8.380 nan 0.000 0.552 324 R N 1.466 121.891 120.500 -0.124 0.000 2.204 324 R HA 0.336 4.675 4.340 -0.001 0.000 0.341 324 R C -2.419 173.763 176.300 -0.196 0.000 1.035 324 R CA -1.696 54.179 56.100 -0.375 0.000 0.887 324 R CB 0.556 30.277 30.300 -0.965 0.000 1.114 324 R HN -0.067 nan 8.270 nan 0.000 0.473 325 P HA 0.032 nan 4.420 nan 0.000 0.260 325 P C 0.467 177.722 177.300 -0.075 0.000 1.172 325 P CA 1.288 64.334 63.100 -0.089 0.000 0.760 325 P CB 0.729 32.379 31.700 -0.083 0.000 0.773 326 G N 1.837 110.617 108.800 -0.034 0.000 2.217 326 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.246 326 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.246 326 G C 0.448 175.373 174.900 0.042 0.000 0.990 326 G CA 0.280 45.370 45.100 -0.016 0.000 0.627 326 G HN 0.530 nan 8.290 nan 0.000 0.522 327 F N 1.657 121.535 119.950 -0.120 0.000 2.495 327 F HA 0.506 5.033 4.527 -0.001 0.000 0.272 327 F C 1.086 176.909 175.800 0.039 0.000 0.919 327 F CA 1.496 59.463 58.000 -0.054 0.000 1.178 327 F CB 0.632 39.586 39.000 -0.077 0.000 1.030 327 F HN 0.569 nan 8.300 nan 0.000 0.777 328 S N 0.868 116.681 115.700 0.188 0.000 2.595 328 S HA 0.709 5.179 4.470 -0.001 0.000 0.281 328 S C -0.898 173.746 174.600 0.073 0.000 1.117 328 S CA -0.649 57.636 58.200 0.142 0.000 0.873 328 S CB 2.528 65.885 63.200 0.261 0.000 1.108 328 S HN 0.313 nan 8.310 nan 0.000 0.477 329 M N 1.676 121.311 119.600 0.059 0.000 2.605 329 M HA 0.338 4.817 4.480 -0.001 0.000 0.281 329 M C -1.952 174.369 176.300 0.035 0.000 1.166 329 M CA -0.515 54.805 55.300 0.033 0.000 0.875 329 M CB 1.858 34.469 32.600 0.017 0.000 1.732 329 M HN 0.818 nan 8.290 nan 0.000 0.504 330 N N 1.352 120.068 118.700 0.026 0.000 2.468 330 N HA 0.279 5.018 4.740 -0.001 0.000 0.265 330 N C 0.748 176.272 175.510 0.023 0.000 1.199 330 N CA 1.609 54.673 53.050 0.024 0.000 0.928 330 N CB 0.824 39.323 38.487 0.019 0.000 1.059 330 N HN 0.939 nan 8.380 nan 0.000 0.467 331 G N 0.849 109.665 108.800 0.028 0.000 2.143 331 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.248 331 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.248 331 G C 0.654 175.576 174.900 0.037 0.000 0.991 331 G CA 0.182 45.299 45.100 0.029 0.000 0.689 331 G HN 0.865 nan 8.290 nan 0.000 0.522 332 G N -0.834 107.995 108.800 0.047 0.000 2.631 332 G HA2 0.473 4.432 3.960 -0.001 0.000 0.271 332 G HA3 0.473 4.432 3.960 -0.001 0.000 0.271 332 G C 0.445 175.405 174.900 0.100 0.000 1.302 332 G CA 0.557 45.696 45.100 0.064 0.000 1.002 332 G HN 0.651 nan 8.290 nan 0.000 0.519 333 T N 3.060 117.706 114.554 0.153 0.000 2.853 333 T HA 0.302 4.652 4.350 -0.001 0.000 0.298 333 T C -1.896 172.960 174.700 0.260 0.000 0.978 333 T CA -0.441 61.795 62.100 0.227 0.000 1.152 333 T CB 1.148 70.209 68.868 0.322 0.000 0.914 333 T HN 0.313 nan 8.240 nan 0.000 0.539 334 P HA 0.114 nan 4.420 nan 0.000 0.268 334 P C -0.746 176.578 177.300 0.039 0.000 1.208 334 P CA -0.295 62.813 63.100 0.013 0.000 0.777 334 P CB 0.472 32.078 31.700 -0.157 0.000 0.875 335 V N 3.408 123.294 119.914 -0.047 0.000 2.311 335 V HA 0.170 4.290 4.120 -0.001 0.000 0.275 335 V C 0.478 176.493 176.094 -0.131 0.000 1.022 335 V CA -0.414 61.889 62.300 0.006 0.000 0.830 335 V CB -0.496 31.291 31.823 -0.059 0.000 1.012 335 V HN 0.529 nan 8.190 nan 0.000 0.452 336 H N 2.769 121.887 119.070 0.080 0.000 2.603 336 H HA 0.499 5.054 4.556 -0.001 0.000 0.370 336 H C 0.326 175.678 175.328 0.040 0.000 1.225 336 H CA -0.195 55.877 56.048 0.039 0.000 1.410 336 H CB 0.741 30.510 29.762 0.011 0.000 1.495 336 H HN 0.798 nan 8.280 nan 0.000 0.602 337 E N 1.195 121.476 120.200 0.136 0.000 2.292 337 E HA 0.504 4.854 4.350 -0.001 0.000 0.272 337 E C -1.564 175.058 176.600 0.036 0.000 0.881 337 E CA -0.826 55.607 56.400 0.055 0.000 0.754 337 E CB 1.778 31.473 29.700 -0.008 0.000 1.201 337 E HN 0.327 nan 8.360 nan 0.000 0.425 338 L N 2.681 123.897 121.223 -0.012 0.000 2.349 338 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 338 L C -0.157 176.635 176.870 -0.129 0.000 0.996 338 L CA -1.100 53.713 54.840 -0.044 0.000 0.825 338 L CB 1.642 43.715 42.059 0.024 0.000 1.243 338 L HN 0.639 nan 8.230 nan 0.000 0.412 339 N N 3.686 122.336 118.700 -0.084 0.000 2.452 339 N HA 0.092 4.831 4.740 -0.001 0.000 0.266 339 N C 0.831 176.300 175.510 -0.069 0.000 1.209 339 N CA 0.024 53.022 53.050 -0.086 0.000 0.929 339 N CB 1.213 39.680 38.487 -0.033 0.000 1.063 339 N HN 0.647 nan 8.380 nan 0.000 0.472 340 L N 3.145 124.320 121.223 -0.079 0.000 2.201 340 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 340 L C 2.083 178.967 176.870 0.023 0.000 1.105 340 L CA 0.566 55.399 54.840 -0.011 0.000 0.775 340 L CB -0.305 41.767 42.059 0.022 0.000 0.913 340 L HN 0.497 nan 8.230 nan 0.000 0.440 341 L N -0.282 120.971 121.223 0.050 0.000 2.068 341 L HA -0.090 4.249 4.340 -0.001 0.000 0.204 341 L C 2.462 179.330 176.870 -0.003 0.000 1.076 341 L CA 1.938 56.809 54.840 0.050 0.000 0.753 341 L CB -0.800 41.314 42.059 0.092 0.000 0.910 341 L HN 0.084 nan 8.230 nan 0.000 0.439 342 T N -0.752 113.799 114.554 -0.005 0.000 2.653 342 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 342 T C 1.705 176.361 174.700 -0.073 0.000 1.035 342 T CA 2.223 64.304 62.100 -0.032 0.000 1.154 342 T CB -0.790 68.064 68.868 -0.023 0.000 0.862 342 T HN 0.453 nan 8.240 nan 0.000 0.441 343 T N 1.593 116.094 114.554 -0.088 0.000 2.821 343 T HA 0.078 4.427 4.350 -0.001 0.000 0.267 343 T C 2.403 176.954 174.700 -0.248 0.000 1.046 343 T CA 1.023 63.033 62.100 -0.151 0.000 1.139 343 T CB -0.457 68.340 68.868 -0.118 0.000 0.871 343 T HN 0.474 nan 8.240 nan 0.000 0.454 344 A N 1.280 123.970 122.820 -0.217 0.000 1.968 344 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 344 A C 2.272 179.720 177.584 -0.228 0.000 1.169 344 A CA 1.166 53.056 52.037 -0.245 0.000 0.638 344 A CB -0.494 18.427 19.000 -0.131 0.000 0.812 344 A HN 0.516 nan 8.150 nan 0.000 0.446 345 Q N -0.293 119.417 119.800 -0.150 0.000 2.020 345 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 345 Q C 1.969 177.872 176.000 -0.162 0.000 0.982 345 Q CA 1.494 57.221 55.803 -0.127 0.000 0.838 345 Q CB -0.225 28.468 28.738 -0.075 0.000 0.899 345 Q HN 0.618 nan 8.270 nan 0.000 0.423 346 E N 0.419 120.522 120.200 -0.161 0.000 2.085 346 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 346 E C 2.215 178.658 176.600 -0.263 0.000 0.994 346 E CA 1.101 57.397 56.400 -0.173 0.000 0.801 346 E CB -0.790 28.825 29.700 -0.141 0.000 0.743 346 E HN 0.395 nan 8.360 nan 0.000 0.453 347 C N 0.973 120.052 119.300 -0.369 0.000 2.413 347 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 347 C C 2.730 177.203 174.990 -0.862 0.000 1.265 347 C CA 0.457 59.125 59.018 -0.583 0.000 1.752 347 C CB -1.124 26.223 27.740 -0.655 0.000 1.998 347 C HN 0.335 nan 8.230 nan 0.000 0.489 348 I N 0.369 120.560 120.570 -0.631 0.000 2.406 348 I HA -0.099 4.071 4.170 -0.001 0.000 0.249 348 I C 2.871 178.884 176.117 -0.173 0.000 1.122 348 I CA 1.501 62.531 61.300 -0.451 0.000 1.431 348 I CB -0.626 37.233 38.000 -0.235 0.000 1.087 348 I HN 0.381 nan 8.210 nan 0.000 0.424 349 R N 0.754 121.158 120.500 -0.160 0.000 2.115 349 R HA -0.170 4.170 4.340 -0.001 0.000 0.230 349 R C 2.099 178.375 176.300 -0.040 0.000 1.111 349 R CA 1.199 57.255 56.100 -0.073 0.000 0.976 349 R CB -0.051 30.201 30.300 -0.079 0.000 0.870 349 R HN 0.335 nan 8.270 nan 0.000 0.445 350 Q N -0.355 119.392 119.800 -0.089 0.000 2.167 350 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 350 Q C 1.718 177.817 176.000 0.164 0.000 0.970 350 Q CA 1.162 56.961 55.803 -0.007 0.000 0.855 350 Q CB -0.129 28.574 28.738 -0.058 0.000 0.911 350 Q HN 0.486 nan 8.270 nan 0.000 0.438 351 W N 0.142 121.436 121.300 -0.010 0.000 2.453 351 W HA -0.027 4.632 4.660 -0.001 0.000 0.289 351 W C 2.220 178.729 176.519 -0.018 0.000 1.215 351 W CA 0.042 57.381 57.345 -0.009 0.000 1.297 351 W CB -1.023 28.439 29.460 0.003 0.000 1.113 351 W HN -0.099 nan 8.180 nan 0.000 0.551 352 V N 0.713 120.753 119.914 0.210 0.000 2.332 352 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 352 V C 2.249 178.385 176.094 0.070 0.000 1.055 352 V CA 1.970 64.334 62.300 0.107 0.000 1.038 352 V CB -0.857 31.005 31.823 0.065 0.000 0.651 352 V HN 0.094 nan 8.190 nan 0.000 0.450 353 M N -0.184 119.455 119.600 0.064 0.000 2.156 353 M HA -0.069 4.411 4.480 -0.001 0.000 0.264 353 M C 2.329 178.650 176.300 0.035 0.000 1.067 353 M CA 1.905 57.227 55.300 0.037 0.000 1.131 353 M CB -0.505 32.110 32.600 0.025 0.000 1.368 353 M HN 0.377 nan 8.290 nan 0.000 0.416 354 A N 0.024 122.878 122.820 0.058 0.000 2.125 354 A HA 0.120 4.440 4.320 -0.001 0.000 0.219 354 A C 1.618 179.206 177.584 0.006 0.000 1.156 354 A CA 1.230 53.284 52.037 0.030 0.000 0.671 354 A CB -1.108 17.919 19.000 0.045 0.000 0.794 354 A HN 0.709 nan 8.150 nan 0.000 0.459 355 G N -1.760 107.054 108.800 0.023 0.000 2.212 355 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.255 355 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.255 355 G C 0.463 175.352 174.900 -0.018 0.000 1.062 355 G CA 0.417 45.519 45.100 0.004 0.000 0.815 355 G HN 0.458 nan 8.290 nan 0.000 0.497 356 L N -0.897 120.318 121.223 -0.012 0.000 2.416 356 L HA 0.348 4.688 4.340 -0.001 0.000 0.216 356 L C 1.326 178.156 176.870 -0.067 0.000 1.098 356 L CA 1.006 55.795 54.840 -0.086 0.000 0.840 356 L CB 0.432 42.374 42.059 -0.194 0.000 0.981 356 L HN 0.481 nan 8.230 nan 0.000 0.462 357 V N -4.199 115.725 119.914 0.017 0.000 2.876 357 V HA 0.613 4.732 4.120 -0.001 0.000 0.312 357 V C 0.137 176.254 176.094 0.039 0.000 1.085 357 V CA -1.057 61.264 62.300 0.036 0.000 0.945 357 V CB 1.447 33.335 31.823 0.108 0.000 1.017 357 V HN 0.121 nan 8.190 nan 0.000 0.428 358 S N 2.493 118.207 115.700 0.023 0.000 2.589 358 S HA 0.494 4.963 4.470 -0.001 0.000 0.265 358 S C 1.396 176.013 174.600 0.029 0.000 1.342 358 S CA 0.050 58.262 58.200 0.019 0.000 1.005 358 S CB 1.110 64.315 63.200 0.009 0.000 0.909 358 S HN 1.982 nan 8.310 nan 0.000 0.555 359 A N 0.768 123.601 122.820 0.021 0.000 2.178 359 A HA 0.238 4.558 4.320 -0.001 0.000 0.218 359 A C 2.055 179.651 177.584 0.020 0.000 1.157 359 A CA 1.299 53.349 52.037 0.021 0.000 0.689 359 A CB -1.199 17.809 19.000 0.013 0.000 0.787 359 A HN 1.171 nan 8.150 nan 0.000 0.465 360 A N -0.447 122.384 122.820 0.019 0.000 1.973 360 A HA 0.161 4.480 4.320 -0.001 0.000 0.210 360 A C 1.939 179.536 177.584 0.022 0.000 1.200 360 A CA 1.273 53.320 52.037 0.016 0.000 0.707 360 A CB -0.162 18.844 19.000 0.011 0.000 0.862 360 A HN 0.424 nan 8.150 nan 0.000 0.461 361 K N -0.023 120.393 120.400 0.028 0.000 2.296 361 K HA 0.015 4.334 4.320 -0.001 0.000 0.200 361 K C 1.650 178.285 176.600 0.057 0.000 1.048 361 K CA 1.223 57.532 56.287 0.037 0.000 0.966 361 K CB -0.352 32.167 32.500 0.033 0.000 0.754 361 K HN 0.320 nan 8.250 nan 0.000 0.466 362 G N -0.193 108.644 108.800 0.061 0.000 2.623 362 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.214 362 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.214 362 G C 1.250 176.172 174.900 0.037 0.000 1.138 362 G CA -0.029 45.113 45.100 0.070 0.000 0.794 362 G HN 0.191 nan 8.290 nan 0.000 0.535 363 Q N 0.542 120.359 119.800 0.027 0.000 2.089 363 Q HA 0.132 4.471 4.340 -0.001 0.000 0.195 363 Q C 3.011 179.021 176.000 0.018 0.000 0.963 363 Q CA 1.093 56.906 55.803 0.017 0.000 0.834 363 Q CB -0.585 28.161 28.738 0.012 0.000 0.906 363 Q HN 0.376 nan 8.270 nan 0.000 0.452 364 A N 1.533 124.366 122.820 0.022 0.000 1.884 364 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 364 A C 2.281 179.881 177.584 0.026 0.000 1.197 364 A CA 1.598 53.648 52.037 0.023 0.000 0.637 364 A CB -0.998 18.016 19.000 0.023 0.000 0.827 364 A HN 0.316 nan 8.150 nan 0.000 0.450 365 L N -0.907 120.338 121.223 0.037 0.000 2.012 365 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 365 L C 2.744 179.624 176.870 0.017 0.000 1.073 365 L CA 1.858 56.722 54.840 0.039 0.000 0.748 365 L CB -1.080 41.026 42.059 0.079 0.000 0.891 365 L HN 0.360 nan 8.230 nan 0.000 0.431 366 T N -1.576 112.983 114.554 0.008 0.000 2.881 366 T HA -0.220 4.130 4.350 -0.001 0.000 0.270 366 T C 1.871 176.576 174.700 0.008 0.000 1.068 366 T CA 1.094 63.191 62.100 -0.005 0.000 1.131 366 T CB -0.090 68.771 68.868 -0.012 0.000 0.871 366 T HN 0.184 nan 8.240 nan 0.000 0.479 367 Q N 0.921 120.730 119.800 0.015 0.000 2.123 367 Q HA 0.088 4.428 4.340 -0.001 0.000 0.196 367 Q C 2.193 178.213 176.000 0.033 0.000 0.958 367 Q CA 1.158 56.973 55.803 0.019 0.000 0.841 367 Q CB -0.115 28.633 28.738 0.016 0.000 0.915 367 Q HN 0.549 nan 8.270 nan 0.000 0.455 368 E N -0.228 119.993 120.200 0.034 0.000 2.070 368 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 368 E C 1.780 178.430 176.600 0.084 0.000 1.004 368 E CA 1.255 57.684 56.400 0.047 0.000 0.805 368 E CB -0.197 29.516 29.700 0.022 0.000 0.744 368 E HN 0.413 nan 8.360 nan 0.000 0.451 369 A N 1.593 124.453 122.820 0.067 0.000 1.865 369 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 369 A C 1.887 179.547 177.584 0.127 0.000 1.191 369 A CA 1.791 53.891 52.037 0.105 0.000 0.623 369 A CB -0.651 18.376 19.000 0.045 0.000 0.826 369 A HN 0.164 nan 8.150 nan 0.000 0.444 370 N N 0.666 119.406 118.700 0.066 0.000 2.094 370 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 370 N C 1.029 176.560 175.510 0.034 0.000 1.023 370 N CA 1.720 54.792 53.050 0.037 0.000 0.857 370 N CB -0.458 38.036 38.487 0.013 0.000 1.013 370 N HN 0.500 nan 8.380 nan 0.000 0.426 371 D N -0.620 119.817 120.400 0.062 0.000 2.249 371 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 371 D C 1.628 177.984 176.300 0.093 0.000 0.962 371 D CA 0.134 54.165 54.000 0.052 0.000 0.860 371 D CB -0.306 40.526 40.800 0.053 0.000 0.955 371 D HN 0.206 nan 8.370 nan 0.000 0.505 372 F N 1.401 121.348 119.950 -0.005 0.000 2.163 372 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 372 F C 2.430 178.229 175.800 -0.002 0.000 1.094 372 F CA 1.045 59.050 58.000 0.008 0.000 1.290 372 F CB -0.224 38.794 39.000 0.029 0.000 1.017 372 F HN -0.172 nan 8.300 nan 0.000 0.483 373 S N 0.527 116.214 115.700 -0.023 0.000 2.370 373 S HA -0.228 4.242 4.470 -0.001 0.000 0.226 373 S C 1.952 176.390 174.600 -0.269 0.000 1.033 373 S CA 1.875 59.995 58.200 -0.135 0.000 1.011 373 S CB -0.551 62.648 63.200 -0.002 0.000 0.852 373 S HN 0.511 nan 8.310 nan 0.000 0.457 374 N N 1.583 120.161 118.700 -0.202 0.000 2.120 374 N HA -0.063 4.676 4.740 -0.001 0.000 0.188 374 N C 1.774 177.143 175.510 -0.236 0.000 1.024 374 N CA 1.216 54.127 53.050 -0.232 0.000 0.852 374 N CB -0.810 37.590 38.487 -0.145 0.000 1.003 374 N HN 0.461 nan 8.380 nan 0.000 0.424 375 L N 0.343 121.443 121.223 -0.204 0.000 2.079 375 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 375 L C 1.660 178.382 176.870 -0.246 0.000 1.081 375 L CA 1.127 55.855 54.840 -0.186 0.000 0.752 375 L CB -0.061 41.919 42.059 -0.132 0.000 0.896 375 L HN 0.061 nan 8.230 nan 0.000 0.433 376 I N -0.342 119.993 120.570 -0.393 0.000 2.333 376 I HA -0.239 3.930 4.170 -0.001 0.000 0.246 376 I C 2.448 178.428 176.117 -0.229 0.000 1.106 376 I CA 1.214 62.306 61.300 -0.345 0.000 1.411 376 I CB -1.186 36.516 38.000 -0.497 0.000 1.082 376 I HN 0.487 nan 8.210 nan 0.000 0.420 377 Q N 1.233 120.800 119.800 -0.388 0.000 2.135 377 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 377 Q C 2.227 178.048 176.000 -0.298 0.000 0.981 377 Q CA 2.223 57.647 55.803 -0.633 0.000 0.856 377 Q CB 0.052 28.010 28.738 -1.299 0.000 0.902 377 Q HN 0.455 nan 8.270 nan 0.000 0.425 378 A N 0.502 123.186 122.820 -0.226 0.000 1.929 378 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 378 A C 1.846 179.409 177.584 -0.035 0.000 1.176 378 A CA 1.413 53.379 52.037 -0.119 0.000 0.628 378 A CB -0.499 18.434 19.000 -0.111 0.000 0.816 378 A HN 0.466 nan 8.150 nan 0.000 0.444 379 D N 0.111 120.495 120.400 -0.026 0.000 2.084 379 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 379 D C 1.994 178.360 176.300 0.110 0.000 0.990 379 D CA 1.279 55.311 54.000 0.053 0.000 0.826 379 D CB -0.125 40.726 40.800 0.084 0.000 0.971 379 D HN 0.404 nan 8.370 nan 0.000 0.453 380 L N 0.590 121.862 121.223 0.083 0.000 2.131 380 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 380 L C 2.645 179.733 176.870 0.364 0.000 1.092 380 L CA 1.109 56.051 54.840 0.170 0.000 0.759 380 L CB -0.664 41.408 42.059 0.022 0.000 0.903 380 L HN 0.079 nan 8.230 nan 0.000 0.435 381 G N -0.754 108.218 108.800 0.286 0.000 2.469 381 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 381 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 381 G C 1.539 176.503 174.900 0.107 0.000 1.150 381 G CA 0.424 45.650 45.100 0.210 0.000 0.763 381 G HN 0.278 nan 8.290 nan 0.000 0.561 382 Q N 0.146 119.998 119.800 0.087 0.000 2.050 382 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 382 Q C 2.808 178.848 176.000 0.067 0.000 0.980 382 Q CA 0.921 56.759 55.803 0.058 0.000 0.840 382 Q CB -0.366 28.406 28.738 0.056 0.000 0.898 382 Q HN 0.589 nan 8.270 nan 0.000 0.424 383 I N 1.005 121.642 120.570 0.113 0.000 2.127 383 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 383 I C 2.630 178.793 176.117 0.076 0.000 1.075 383 I CA 1.508 62.883 61.300 0.126 0.000 1.334 383 I CB -0.349 37.767 38.000 0.194 0.000 1.040 383 I HN 0.201 nan 8.210 nan 0.000 0.405 384 K N 1.352 121.774 120.400 0.037 0.000 2.032 384 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 384 K C 2.193 178.725 176.600 -0.115 0.000 1.048 384 K CA 1.713 57.903 56.287 -0.162 0.000 0.927 384 K CB -0.193 31.997 32.500 -0.517 0.000 0.712 384 K HN 0.302 nan 8.250 nan 0.000 0.441 385 A N 1.027 123.810 122.820 -0.062 0.000 1.877 385 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 385 A C 2.069 179.624 177.584 -0.048 0.000 1.186 385 A CA 1.716 53.721 52.037 -0.052 0.000 0.620 385 A CB -0.563 18.420 19.000 -0.028 0.000 0.822 385 A HN 0.536 nan 8.150 nan 0.000 0.443 386 Q N -0.678 119.104 119.800 -0.029 0.000 2.049 386 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 386 Q C 1.654 177.599 176.000 -0.092 0.000 0.971 386 Q CA 1.341 57.113 55.803 -0.051 0.000 0.833 386 Q CB -0.250 28.483 28.738 -0.009 0.000 0.896 386 Q HN 0.566 nan 8.270 nan 0.000 0.434 387 D N 0.915 121.320 120.400 0.008 0.000 2.104 387 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 387 D C 1.425 177.744 176.300 0.031 0.000 0.994 387 D CA 1.218 55.279 54.000 0.102 0.000 0.830 387 D CB -0.268 40.646 40.800 0.189 0.000 0.959 387 D HN 0.147 nan 8.370 nan 0.000 0.452 388 D N -0.152 120.240 120.400 -0.013 0.000 2.117 388 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 388 D C 1.961 178.269 176.300 0.013 0.000 0.987 388 D CA 1.413 55.417 54.000 0.006 0.000 0.829 388 D CB -0.269 40.501 40.800 -0.050 0.000 0.961 388 D HN 0.175 nan 8.370 nan 0.000 0.460 389 A N 0.257 123.041 122.820 -0.061 0.000 1.872 389 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 389 A C 2.385 179.877 177.584 -0.153 0.000 1.187 389 A CA 0.685 52.671 52.037 -0.085 0.000 0.614 389 A CB -0.682 18.265 19.000 -0.088 0.000 0.826 389 A HN 0.192 nan 8.150 nan 0.000 0.442 390 L N -2.037 118.998 121.223 -0.313 0.000 2.093 390 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 390 L C 2.557 179.199 176.870 -0.380 0.000 1.085 390 L CA 1.610 56.114 54.840 -0.559 0.000 0.755 390 L CB -0.645 40.651 42.059 -1.273 0.000 0.904 390 L HN 0.603 nan 8.230 nan 0.000 0.435 391 Y N 1.284 121.435 120.300 -0.248 0.000 2.181 391 Y HA -0.322 4.227 4.550 -0.001 0.000 0.288 391 Y C 2.506 178.413 175.900 0.012 0.000 1.146 391 Y CA 2.049 60.179 58.100 0.050 0.000 1.164 391 Y CB -0.149 38.393 38.460 0.137 0.000 0.982 391 Y HN 0.235 nan 8.280 nan 0.000 0.515 392 N N -0.346 118.317 118.700 -0.062 0.000 2.381 392 N HA -0.153 4.587 4.740 -0.001 0.000 0.182 392 N C 1.438 176.854 175.510 -0.156 0.000 1.025 392 N CA 1.804 54.782 53.050 -0.120 0.000 0.888 392 N CB -0.031 38.452 38.487 -0.008 0.000 0.965 392 N HN 0.593 nan 8.380 nan 0.000 0.438 393 Q N -1.718 117.994 119.800 -0.147 0.000 2.471 393 Q HA 0.109 4.448 4.340 -0.001 0.000 0.259 393 Q C -0.223 175.717 176.000 -0.101 0.000 0.850 393 Q CA -0.037 55.700 55.803 -0.111 0.000 0.981 393 Q CB 0.672 29.352 28.738 -0.096 0.000 1.180 393 Q HN 0.215 nan 8.270 nan 0.000 0.571 394 Q N 2.194 121.931 119.800 -0.105 0.000 2.368 394 Q HA 0.269 4.608 4.340 -0.001 0.000 0.256 394 Q C -2.579 173.412 176.000 -0.015 0.000 0.980 394 Q CA -2.274 53.501 55.803 -0.048 0.000 0.887 394 Q CB 1.291 30.008 28.738 -0.034 0.000 1.221 394 Q HN -0.147 nan 8.270 nan 0.000 0.458 395 P HA 0.188 nan 4.420 nan 0.000 0.268 395 P C 0.218 177.535 177.300 0.030 0.000 1.204 395 P CA 0.736 63.825 63.100 -0.018 0.000 0.768 395 P CB 0.917 32.603 31.700 -0.023 0.000 0.842 396 G N 1.330 110.153 108.800 0.039 0.000 2.136 396 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 396 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 396 G C -0.230 174.699 174.900 0.048 0.000 0.989 396 G CA -0.418 44.709 45.100 0.046 0.000 0.682 396 G HN 0.556 nan 8.290 nan 0.000 0.522 397 Y N 1.402 121.696 120.300 -0.011 0.000 2.402 397 Y HA 0.493 5.042 4.550 -0.001 0.000 0.333 397 Y C 0.554 176.483 175.900 0.047 0.000 1.076 397 Y CA -0.202 57.912 58.100 0.023 0.000 1.299 397 Y CB 0.746 39.234 38.460 0.047 0.000 1.197 397 Y HN 0.609 nan 8.280 nan 0.000 0.517 398 A N 8.055 130.371 122.820 -0.841 0.000 2.260 398 A HA 0.483 4.802 4.320 -0.001 0.000 0.312 398 A C -0.104 177.069 177.584 -0.686 0.000 1.321 398 A CA -0.838 50.844 52.037 -0.592 0.000 0.928 398 A CB 0.131 18.873 19.000 -0.431 0.000 1.158 398 A HN 0.916 nan 8.150 nan 0.000 0.542 399 R N 1.334 121.708 120.500 -0.210 0.000 2.643 399 R HA 0.180 4.520 4.340 -0.001 0.000 0.270 399 R C 0.661 176.989 176.300 0.047 0.000 1.061 399 R CA 0.020 56.140 56.100 0.032 0.000 1.107 399 R CB 0.767 31.174 30.300 0.180 0.000 0.999 399 R HN 0.777 nan 8.270 nan 0.000 0.460 400 R N 1.584 122.133 120.500 0.080 0.000 2.237 400 R HA 0.199 4.539 4.340 -0.001 0.000 0.195 400 R C 0.733 177.106 176.300 0.120 0.000 0.956 400 R CA 0.613 56.762 56.100 0.082 0.000 1.029 400 R CB 0.181 30.532 30.300 0.086 0.000 0.972 400 R HN 0.571 nan 8.270 nan 0.000 0.493 401 I N -3.584 117.029 120.570 0.072 0.000 3.279 401 I HA 0.378 4.547 4.170 -0.001 0.000 0.315 401 I C -1.221 174.641 176.117 -0.426 0.000 1.225 401 I CA -1.401 59.874 61.300 -0.041 0.000 0.947 401 I CB 1.974 39.955 38.000 -0.033 0.000 1.293 401 I HN -0.292 nan 8.210 nan 0.000 0.468 402 K N 2.229 122.252 120.400 -0.629 0.000 2.401 402 K HA 0.365 4.684 4.320 -0.001 0.000 0.278 402 K C -2.343 174.056 176.600 -0.334 0.000 1.018 402 K CA -1.103 54.601 56.287 -0.971 0.000 0.981 402 K CB 0.445 32.764 32.500 -0.302 0.000 0.933 402 K HN 0.369 nan 8.250 nan 0.000 0.477 403 P HA -0.039 nan 4.420 nan 0.000 0.264 403 P C -1.060 176.254 177.300 0.025 0.000 1.183 403 P CA 0.332 63.341 63.100 -0.151 0.000 0.763 403 P CB 0.180 31.798 31.700 -0.136 0.000 0.807 404 F N 1.378 121.274 119.950 -0.089 0.000 2.664 404 F HA 0.776 5.302 4.527 -0.001 0.000 0.329 404 F C -0.777 174.994 175.800 -0.049 0.000 1.090 404 F CA -1.569 56.385 58.000 -0.076 0.000 0.978 404 F CB 0.692 39.623 39.000 -0.116 0.000 1.378 404 F HN 0.188 nan 8.300 nan 0.000 0.495 405 V N -0.730 119.293 119.914 0.182 0.000 2.919 405 V HA 0.511 4.631 4.120 -0.001 0.000 0.316 405 V C 0.063 176.308 176.094 0.252 0.000 1.077 405 V CA -0.791 61.570 62.300 0.102 0.000 0.977 405 V CB 1.562 33.417 31.823 0.054 0.000 1.039 405 V HN 0.887 nan 8.190 nan 0.000 0.441 406 N N 2.376 121.209 118.700 0.223 0.000 2.331 406 N HA -0.023 4.717 4.740 -0.001 0.000 0.180 406 N C 1.859 177.554 175.510 0.308 0.000 1.019 406 N CA 1.554 54.825 53.050 0.370 0.000 0.881 406 N CB -0.257 38.392 38.487 0.270 0.000 0.972 406 N HN 1.004 nan 8.380 nan 0.000 0.435 407 G N 1.247 110.147 108.800 0.166 0.000 2.485 407 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.221 407 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.221 407 G C 1.014 175.957 174.900 0.072 0.000 1.115 407 G CA 0.742 45.909 45.100 0.111 0.000 0.751 407 G HN 0.235 nan 8.290 nan 0.000 0.567 408 D N -0.300 120.105 120.400 0.008 0.000 2.357 408 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 408 D C 1.592 177.763 176.300 -0.216 0.000 0.973 408 D CA 0.519 54.431 54.000 -0.146 0.000 0.912 408 D CB -0.227 40.416 40.800 -0.260 0.000 0.900 408 D HN 0.697 nan 8.370 nan 0.000 0.501 409 W N 0.862 122.156 121.300 -0.010 0.000 2.863 409 W HA 0.023 4.683 4.660 -0.001 0.000 0.258 409 W C 1.260 177.761 176.519 -0.030 0.000 1.298 409 W CA 0.110 57.432 57.345 -0.038 0.000 1.451 409 W CB -0.032 29.410 29.460 -0.030 0.000 1.107 409 W HN -0.181 nan 8.180 nan 0.000 0.641 410 T N -1.763 112.898 114.554 0.179 0.000 2.813 410 T HA 0.084 4.433 4.350 -0.001 0.000 0.297 410 T C -1.531 173.202 174.700 0.055 0.000 1.036 410 T CA -1.286 60.876 62.100 0.102 0.000 1.044 410 T CB 1.368 70.278 68.868 0.070 0.000 0.993 410 T HN -0.249 nan 8.240 nan 0.000 0.535 411 P HA 0.102 nan 4.420 nan 0.000 0.223 411 P C 1.425 178.727 177.300 0.002 0.000 1.151 411 P CA 1.325 64.433 63.100 0.014 0.000 0.787 411 P CB -0.646 31.061 31.700 0.011 0.000 0.788 412 G N 0.351 109.155 108.800 0.007 0.000 2.684 412 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.332 412 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.332 412 G C 0.614 175.517 174.900 0.006 0.000 1.306 412 G CA 0.968 46.071 45.100 0.004 0.000 1.002 412 G HN 0.292 nan 8.290 nan 0.000 0.545 413 M N 1.704 121.309 119.600 0.009 0.000 2.626 413 M HA 0.290 4.770 4.480 -0.001 0.000 0.262 413 M C 2.077 178.393 176.300 0.027 0.000 1.256 413 M CA 1.043 56.357 55.300 0.023 0.000 0.981 413 M CB 0.140 32.762 32.600 0.037 0.000 1.492 413 M HN 0.506 nan 8.290 nan 0.000 0.474 414 T N -0.145 114.414 114.554 0.008 0.000 2.699 414 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 414 T C 1.945 176.640 174.700 -0.009 0.000 1.036 414 T CA 1.826 63.924 62.100 -0.002 0.000 1.147 414 T CB -0.227 68.631 68.868 -0.016 0.000 0.862 414 T HN 0.604 nan 8.240 nan 0.000 0.446 415 A N 1.325 124.141 122.820 -0.008 0.000 1.883 415 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 415 A C 2.329 179.902 177.584 -0.017 0.000 1.186 415 A CA 1.844 53.871 52.037 -0.016 0.000 0.624 415 A CB -0.750 18.244 19.000 -0.009 0.000 0.822 415 A HN 0.467 nan 8.150 nan 0.000 0.444 416 Q N -0.079 119.724 119.800 0.006 0.000 2.061 416 Q HA -0.047 4.293 4.340 -0.001 0.000 0.204 416 Q C 2.342 178.320 176.000 -0.037 0.000 0.984 416 Q CA 1.993 57.805 55.803 0.016 0.000 0.846 416 Q CB -0.703 28.081 28.738 0.077 0.000 0.902 416 Q HN 0.649 nan 8.270 nan 0.000 0.421 417 A N 0.352 123.160 122.820 -0.019 0.000 1.908 417 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 417 A C 2.062 179.540 177.584 -0.177 0.000 1.181 417 A CA 1.404 53.369 52.037 -0.120 0.000 0.627 417 A CB -0.752 18.253 19.000 0.009 0.000 0.818 417 A HN 0.357 nan 8.150 nan 0.000 0.445 418 L N -1.260 119.896 121.223 -0.111 0.000 2.217 418 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 418 L C 2.955 179.748 176.870 -0.128 0.000 1.107 418 L CA 0.760 55.527 54.840 -0.122 0.000 0.783 418 L CB -0.360 41.647 42.059 -0.088 0.000 0.919 418 L HN 0.447 nan 8.230 nan 0.000 0.442 419 A N -0.428 122.329 122.820 -0.105 0.000 1.874 419 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 419 A C 2.306 179.833 177.584 -0.096 0.000 1.189 419 A CA 0.987 52.976 52.037 -0.080 0.000 0.615 419 A CB -0.685 18.287 19.000 -0.045 0.000 0.830 419 A HN 0.086 nan 8.150 nan 0.000 0.443 420 V N 0.488 120.318 119.914 -0.140 0.000 2.231 420 V HA -0.342 3.778 4.120 -0.001 0.000 0.250 420 V C 2.594 178.561 176.094 -0.212 0.000 1.058 420 V CA 2.385 64.585 62.300 -0.167 0.000 1.022 420 V CB -0.866 30.728 31.823 -0.382 0.000 0.640 420 V HN 0.583 nan 8.190 nan 0.000 0.445 421 L N -0.245 120.740 121.223 -0.396 0.000 2.131 421 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 421 L C 2.581 179.275 176.870 -0.293 0.000 1.092 421 L CA 1.307 55.790 54.840 -0.596 0.000 0.759 421 L CB -0.675 41.070 42.059 -0.524 0.000 0.903 421 L HN 0.387 nan 8.230 nan 0.000 0.435 422 A N -0.171 122.551 122.820 -0.165 0.000 2.067 422 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 422 A C 2.330 179.885 177.584 -0.047 0.000 1.158 422 A CA 1.788 53.770 52.037 -0.091 0.000 0.661 422 A CB -0.800 18.156 19.000 -0.072 0.000 0.801 422 A HN 0.511 nan 8.150 nan 0.000 0.452 423 T N -4.095 110.447 114.554 -0.020 0.000 3.113 423 T HA 0.008 4.357 4.350 -0.001 0.000 0.263 423 T C 1.096 175.656 174.700 -0.234 0.000 1.143 423 T CA 0.615 62.693 62.100 -0.036 0.000 1.090 423 T CB -0.587 68.297 68.868 0.026 0.000 0.922 423 T HN 0.195 nan 8.240 nan 0.000 0.521 424 F N 2.899 122.555 119.950 -0.491 0.000 2.748 424 F HA 0.174 4.700 4.527 -0.001 0.000 0.299 424 F C 2.341 177.923 175.800 -0.364 0.000 1.154 424 F CA 0.373 57.983 58.000 -0.650 0.000 1.446 424 F CB -0.516 38.306 39.000 -0.297 0.000 1.112 424 F HN 0.401 nan 8.300 nan 0.000 0.584 425 T N -3.107 111.404 114.554 -0.072 0.000 3.069 425 T HA 0.578 4.927 4.350 -0.001 0.000 0.252 425 T C 0.866 175.573 174.700 0.012 0.000 1.053 425 T CA 0.245 62.339 62.100 -0.010 0.000 0.964 425 T CB -0.207 68.661 68.868 0.000 0.000 1.005 425 T HN 0.048 nan 8.240 nan 0.000 0.532 426 A N 0.000 122.822 122.820 0.003 0.000 2.254 426 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 426 A CA 0.000 52.094 52.037 0.095 0.000 0.836 426 A CB 0.000 19.046 19.000 0.077 0.000 0.831 426 A HN 0.000 nan 8.150 nan 0.000 0.486