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 3ewf_1_D DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEGDDDHPDS IEYGLGYDCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHA AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.875 176.870 0.009 0.000 1.165 14 L CA 0.000 54.847 54.840 0.012 0.000 0.813 14 L CB 0.000 42.064 42.059 0.009 0.000 0.961 15 V N 3.541 123.461 119.914 0.010 0.000 2.572 15 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 15 V C -1.847 174.257 176.094 0.016 0.000 1.039 15 V CA -1.114 61.192 62.300 0.009 0.000 1.055 15 V CB 0.456 32.285 31.823 0.009 0.000 0.969 15 V HN 0.218 nan 8.190 nan 0.000 0.482 16 P HA 0.077 nan 4.420 nan 0.000 0.265 16 P C -0.780 176.548 177.300 0.048 0.000 1.187 16 P CA 0.171 63.283 63.100 0.019 0.000 0.766 16 P CB 0.435 32.143 31.700 0.014 0.000 0.820 17 V N 4.498 124.438 119.914 0.043 0.000 2.465 17 V HA 0.178 4.297 4.120 -0.001 0.000 0.279 17 V C -0.445 175.719 176.094 0.117 0.000 1.045 17 V CA -0.208 62.134 62.300 0.071 0.000 0.938 17 V CB 0.534 32.376 31.823 0.031 0.000 0.986 17 V HN 0.432 nan 8.190 nan 0.000 0.467 18 Y N 5.702 126.015 120.300 0.022 0.000 2.388 18 Y HA 0.496 5.046 4.550 -0.001 0.000 0.328 18 Y C -0.002 175.952 175.900 0.091 0.000 0.963 18 Y CA -1.104 57.025 58.100 0.048 0.000 1.240 18 Y CB 0.936 39.467 38.460 0.118 0.000 1.118 18 Y HN 0.437 nan 8.280 nan 0.000 0.484 19 I N 8.034 128.452 120.570 -0.252 0.000 2.494 19 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 19 I C -0.610 175.356 176.117 -0.252 0.000 1.106 19 I CA 0.287 61.453 61.300 -0.223 0.000 1.369 19 I CB -1.005 36.856 38.000 -0.231 0.000 1.410 19 I HN 0.640 nan 8.210 nan 0.000 0.523 20 Y N 5.624 125.791 120.300 -0.220 0.000 2.571 20 Y HA 0.599 5.148 4.550 -0.001 0.000 0.341 20 Y C -0.819 175.079 175.900 -0.004 0.000 1.076 20 Y CA -0.958 57.074 58.100 -0.113 0.000 1.029 20 Y CB 1.967 40.386 38.460 -0.068 0.000 1.308 20 Y HN 0.488 nan 8.280 nan 0.000 0.461 21 S N 5.464 120.420 115.700 -1.240 0.000 2.586 21 S HA 0.360 4.830 4.470 -0.001 0.000 0.296 21 S C -2.813 171.257 174.600 -0.883 0.000 1.120 21 S CA -0.938 56.722 58.200 -0.899 0.000 0.927 21 S CB 1.670 64.689 63.200 -0.300 0.000 1.114 21 S HN 0.424 nan 8.310 nan 0.000 0.453 22 P HA -0.097 nan 4.420 nan 0.000 0.216 22 P C 0.840 178.085 177.300 -0.092 0.000 1.150 22 P CA 1.409 64.396 63.100 -0.189 0.000 0.843 22 P CB 0.162 31.857 31.700 -0.008 0.000 0.787 23 E N -1.943 118.211 120.200 -0.077 0.000 2.106 23 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 23 E C 1.964 178.580 176.600 0.028 0.000 0.984 23 E CA 0.959 57.355 56.400 -0.008 0.000 0.806 23 E CB -1.178 28.526 29.700 0.008 0.000 0.750 23 E HN 0.412 nan 8.360 nan 0.000 0.458 24 Y N 0.573 120.788 120.300 -0.140 0.000 2.089 24 Y HA -0.258 4.291 4.550 -0.001 0.000 0.282 24 Y C 2.121 177.981 175.900 -0.066 0.000 1.139 24 Y CA 1.158 59.196 58.100 -0.104 0.000 1.123 24 Y CB -0.132 38.235 38.460 -0.154 0.000 0.980 24 Y HN -0.138 nan 8.280 nan 0.000 0.493 25 V N -0.294 119.499 119.914 -0.202 0.000 2.324 25 V HA -0.344 3.775 4.120 -0.001 0.000 0.250 25 V C 2.621 178.635 176.094 -0.133 0.000 1.060 25 V CA 2.147 64.344 62.300 -0.172 0.000 1.042 25 V CB -1.018 30.846 31.823 0.069 0.000 0.650 25 V HN 0.554 nan 8.190 nan 0.000 0.450 26 S N -1.134 114.521 115.700 -0.075 0.000 2.382 26 S HA -0.214 4.256 4.470 -0.001 0.000 0.228 26 S C 1.974 176.482 174.600 -0.154 0.000 1.027 26 S CA 1.885 60.048 58.200 -0.061 0.000 0.991 26 S CB -0.248 62.945 63.200 -0.011 0.000 0.823 26 S HN 0.525 nan 8.310 nan 0.000 0.469 27 M N 0.062 119.552 119.600 -0.182 0.000 2.200 27 M HA -0.068 4.412 4.480 -0.001 0.000 0.265 27 M C 2.392 178.360 176.300 -0.553 0.000 1.066 27 M CA 1.079 56.177 55.300 -0.337 0.000 1.127 27 M CB -0.525 32.066 32.600 -0.015 0.000 1.379 27 M HN 0.458 nan 8.290 nan 0.000 0.420 28 C N 0.545 119.608 119.300 -0.395 0.000 2.435 28 C HA -0.127 4.332 4.460 -0.001 0.000 0.279 28 C C 1.991 176.826 174.990 -0.259 0.000 1.321 28 C CA 0.675 59.497 59.018 -0.326 0.000 1.752 28 C CB -1.108 26.439 27.740 -0.321 0.000 1.959 28 C HN 0.515 nan 8.230 nan 0.000 0.500 29 D N 0.368 120.635 120.400 -0.221 0.000 2.311 29 D HA -0.096 4.543 4.640 -0.001 0.000 0.212 29 D C 2.182 178.362 176.300 -0.200 0.000 0.972 29 D CA 1.071 54.979 54.000 -0.153 0.000 0.887 29 D CB -0.300 40.447 40.800 -0.089 0.000 0.915 29 D HN 0.448 nan 8.370 nan 0.000 0.497 30 S N -0.655 114.835 115.700 -0.350 0.000 2.558 30 S HA 0.024 4.493 4.470 -0.001 0.000 0.217 30 S C 0.511 174.920 174.600 -0.318 0.000 0.975 30 S CA -0.389 57.580 58.200 -0.384 0.000 0.912 30 S CB -0.038 62.753 63.200 -0.681 0.000 0.776 30 S HN -0.023 nan 8.310 nan 0.000 0.526 31 L N 2.191 123.236 121.223 -0.296 0.000 2.513 31 L HA 0.228 4.567 4.340 -0.001 0.000 0.272 31 L C 1.502 178.283 176.870 -0.149 0.000 1.187 31 L CA 0.382 55.098 54.840 -0.206 0.000 0.895 31 L CB -0.103 41.828 42.059 -0.212 0.000 1.147 31 L HN 0.211 nan 8.230 nan 0.000 0.483 32 A N 4.205 126.954 122.820 -0.118 0.000 1.881 32 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 32 A C 2.029 179.505 177.584 -0.179 0.000 1.215 32 A CA 1.907 53.870 52.037 -0.122 0.000 0.648 32 A CB -0.392 18.551 19.000 -0.095 0.000 0.832 32 A HN 0.696 nan 8.150 nan 0.000 0.455 33 K N -0.716 119.522 120.400 -0.270 0.000 2.432 33 K HA 0.126 4.445 4.320 -0.001 0.000 0.196 33 K C 0.679 177.199 176.600 -0.134 0.000 1.038 33 K CA 0.954 57.027 56.287 -0.357 0.000 0.986 33 K CB -0.198 31.796 32.500 -0.843 0.000 0.782 33 K HN 0.798 nan 8.250 nan 0.000 0.485 34 I N -3.193 117.328 120.570 -0.082 0.000 2.864 34 I HA 0.349 4.519 4.170 -0.001 0.000 0.328 34 I C -2.777 173.306 176.117 -0.057 0.000 1.436 34 I CA -2.326 58.959 61.300 -0.025 0.000 0.821 34 I CB 1.300 39.330 38.000 0.050 0.000 2.121 34 I HN -0.323 nan 8.210 nan 0.000 0.582 35 P HA 0.082 nan 4.420 nan 0.000 0.262 35 P C 0.098 177.350 177.300 -0.079 0.000 1.182 35 P CA 0.465 63.518 63.100 -0.078 0.000 0.761 35 P CB 0.480 32.142 31.700 -0.065 0.000 0.795 36 K N 0.643 120.997 120.400 -0.078 0.000 3.572 36 K HA -0.314 4.005 4.320 -0.001 0.000 0.306 36 K C 1.548 178.055 176.600 -0.155 0.000 1.286 36 K CA 1.254 57.485 56.287 -0.094 0.000 1.010 36 K CB -1.206 31.237 32.500 -0.095 0.000 1.268 36 K HN 0.365 nan 8.250 nan 0.000 0.438 37 R N 1.127 121.558 120.500 -0.115 0.000 2.091 37 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 37 R C 2.328 178.610 176.300 -0.029 0.000 1.136 37 R CA 1.814 57.850 56.100 -0.106 0.000 0.959 37 R CB -0.227 30.038 30.300 -0.058 0.000 0.856 37 R HN 0.413 nan 8.270 nan 0.000 0.437 38 A N -0.096 122.739 122.820 0.025 0.000 1.883 38 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 38 A C 2.229 179.893 177.584 0.134 0.000 1.186 38 A CA 2.014 54.108 52.037 0.096 0.000 0.624 38 A CB -0.637 18.370 19.000 0.012 0.000 0.822 38 A HN 0.396 nan 8.150 nan 0.000 0.444 39 S N -0.578 115.167 115.700 0.077 0.000 2.356 39 S HA -0.159 4.310 4.470 -0.001 0.000 0.223 39 S C 2.052 176.708 174.600 0.094 0.000 1.032 39 S CA 1.810 60.113 58.200 0.172 0.000 1.005 39 S CB -0.409 62.917 63.200 0.211 0.000 0.867 39 S HN 0.577 nan 8.310 nan 0.000 0.449 40 M N 0.492 119.932 119.600 -0.266 0.000 2.117 40 M HA -0.104 4.375 4.480 -0.001 0.000 0.262 40 M C 2.131 178.455 176.300 0.040 0.000 1.065 40 M CA 1.179 56.293 55.300 -0.309 0.000 1.114 40 M CB -0.667 31.658 32.600 -0.458 0.000 1.361 40 M HN 0.160 nan 8.290 nan 0.000 0.408 41 V N -0.367 119.589 119.914 0.070 0.000 2.237 41 V HA -0.312 3.807 4.120 -0.001 0.000 0.245 41 V C 2.349 178.573 176.094 0.218 0.000 1.046 41 V CA 2.511 64.898 62.300 0.145 0.000 1.007 41 V CB -0.972 31.001 31.823 0.251 0.000 0.638 41 V HN 0.487 nan 8.190 nan 0.000 0.445 42 H N -0.059 119.144 119.070 0.223 0.000 2.352 42 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 42 H C 2.555 177.946 175.328 0.104 0.000 1.097 42 H CA 2.059 58.244 56.048 0.227 0.000 1.311 42 H CB -0.381 29.529 29.762 0.246 0.000 1.377 42 H HN 0.336 nan 8.280 nan 0.000 0.504 43 S N -0.836 114.889 115.700 0.042 0.000 2.359 43 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 43 S C 2.109 176.622 174.600 -0.146 0.000 1.035 43 S CA 1.344 59.569 58.200 0.040 0.000 1.018 43 S CB -0.538 62.973 63.200 0.519 0.000 0.876 43 S HN 0.412 nan 8.310 nan 0.000 0.448 44 L N 1.267 122.421 121.223 -0.116 0.000 2.156 44 L HA 0.178 4.517 4.340 -0.001 0.000 0.208 44 L C 1.960 178.794 176.870 -0.061 0.000 1.095 44 L CA 1.423 56.115 54.840 -0.247 0.000 0.770 44 L CB -0.512 41.507 42.059 -0.068 0.000 0.914 44 L HN 0.385 nan 8.230 nan 0.000 0.439 45 I N -0.578 119.959 120.570 -0.056 0.000 2.202 45 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 45 I C 2.484 178.529 176.117 -0.120 0.000 1.091 45 I CA 1.631 62.911 61.300 -0.034 0.000 1.368 45 I CB -0.228 37.768 38.000 -0.007 0.000 1.058 45 I HN 0.413 nan 8.210 nan 0.000 0.410 46 E N 1.363 121.334 120.200 -0.381 0.000 2.106 46 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 46 E C 2.206 178.668 176.600 -0.230 0.000 0.984 46 E CA 1.199 57.272 56.400 -0.544 0.000 0.806 46 E CB -0.031 29.144 29.700 -0.876 0.000 0.750 46 E HN 0.460 nan 8.360 nan 0.000 0.458 47 A N -0.144 122.536 122.820 -0.233 0.000 2.070 47 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 47 A C 1.368 178.806 177.584 -0.243 0.000 1.159 47 A CA 1.024 52.916 52.037 -0.242 0.000 0.656 47 A CB -0.548 18.191 19.000 -0.434 0.000 0.800 47 A HN 0.452 nan 8.150 nan 0.000 0.453 48 Y N -1.552 118.679 120.300 -0.116 0.000 2.457 48 Y HA 0.381 4.930 4.550 -0.001 0.000 0.263 48 Y C 1.544 177.434 175.900 -0.017 0.000 1.164 48 Y CA 0.075 58.137 58.100 -0.063 0.000 1.274 48 Y CB 0.026 38.446 38.460 -0.067 0.000 1.097 48 Y HN 0.469 nan 8.280 nan 0.000 0.523 49 A N -0.201 122.705 122.820 0.142 0.000 2.826 49 A HA -0.258 4.061 4.320 -0.001 0.000 0.274 49 A C 1.177 178.825 177.584 0.107 0.000 1.443 49 A CA 1.208 53.348 52.037 0.172 0.000 0.833 49 A CB -2.117 16.920 19.000 0.062 0.000 1.023 49 A HN 0.547 nan 8.150 nan 0.000 0.600 50 L N -0.495 120.814 121.223 0.143 0.000 2.240 50 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 50 L C 2.648 179.495 176.870 -0.038 0.000 1.106 50 L CA 1.110 55.966 54.840 0.027 0.000 0.793 50 L CB -0.665 41.398 42.059 0.005 0.000 0.927 50 L HN 0.887 nan 8.230 nan 0.000 0.446 51 H N -0.072 118.877 119.070 -0.201 0.000 2.491 51 H HA -0.070 4.486 4.556 -0.001 0.000 0.290 51 H C 1.452 176.723 175.328 -0.095 0.000 1.050 51 H CA 0.675 56.578 56.048 -0.242 0.000 1.309 51 H CB -0.358 29.264 29.762 -0.233 0.000 1.392 51 H HN 0.237 nan 8.280 nan 0.000 0.554 52 K N 0.758 120.764 120.400 -0.656 0.000 2.365 52 K HA -0.040 4.279 4.320 -0.001 0.000 0.199 52 K C 1.294 177.779 176.600 -0.191 0.000 1.045 52 K CA 0.582 56.597 56.287 -0.453 0.000 0.962 52 K CB 0.152 32.405 32.500 -0.411 0.000 0.759 52 K HN 0.549 nan 8.250 nan 0.000 0.469 53 Q N -0.291 119.427 119.800 -0.137 0.000 2.220 53 Q HA 0.265 4.604 4.340 -0.001 0.000 0.205 53 Q C 0.127 176.102 176.000 -0.042 0.000 0.865 53 Q CA -0.053 55.707 55.803 -0.072 0.000 0.960 53 Q CB 0.489 29.194 28.738 -0.055 0.000 1.097 53 Q HN 0.164 nan 8.270 nan 0.000 0.493 54 M N -0.235 119.343 119.600 -0.037 0.000 2.658 54 M HA 0.413 4.892 4.480 -0.001 0.000 0.295 54 M C -0.672 175.660 176.300 0.053 0.000 1.248 54 M CA -0.831 54.479 55.300 0.016 0.000 0.843 54 M CB 2.607 35.224 32.600 0.029 0.000 1.749 54 M HN -0.143 nan 8.290 nan 0.000 0.464 55 R N 1.875 122.424 120.500 0.081 0.000 2.205 55 R HA 0.486 4.825 4.340 -0.001 0.000 0.342 55 R C -1.192 175.199 176.300 0.152 0.000 1.058 55 R CA -0.251 55.904 56.100 0.092 0.000 0.904 55 R CB 0.127 30.465 30.300 0.064 0.000 1.089 55 R HN 0.644 nan 8.270 nan 0.000 0.471 56 I N 5.294 125.978 120.570 0.190 0.000 2.517 56 I HA 0.068 4.237 4.170 -0.001 0.000 0.285 56 I C -0.327 175.894 176.117 0.173 0.000 1.106 56 I CA -0.246 61.216 61.300 0.270 0.000 1.402 56 I CB 1.211 39.419 38.000 0.346 0.000 1.399 56 I HN 0.288 nan 8.210 nan 0.000 0.535 57 V N 7.135 127.128 119.914 0.132 0.000 2.444 57 V HA 0.231 4.350 4.120 -0.001 0.000 0.294 57 V C 0.182 176.274 176.094 -0.003 0.000 1.022 57 V CA -0.987 61.343 62.300 0.050 0.000 0.850 57 V CB 1.646 33.480 31.823 0.017 0.000 0.992 57 V HN 0.634 nan 8.190 nan 0.000 0.426 58 K N 7.174 127.562 120.400 -0.020 0.000 2.368 58 K HA 0.289 4.608 4.320 -0.001 0.000 0.282 58 K C -2.194 174.328 176.600 -0.130 0.000 1.035 58 K CA -1.137 55.099 56.287 -0.084 0.000 0.973 58 K CB 0.913 33.378 32.500 -0.060 0.000 0.957 58 K HN 0.447 nan 8.250 nan 0.000 0.474 59 P HA 0.141 nan 4.420 nan 0.000 0.277 59 P C -1.314 175.872 177.300 -0.191 0.000 1.240 59 P CA -0.288 62.648 63.100 -0.273 0.000 0.798 59 P CB 1.088 32.453 31.700 -0.558 0.000 0.979 60 K N 0.657 120.974 120.400 -0.139 0.000 2.123 60 K HA 0.391 4.711 4.320 -0.001 0.000 0.259 60 K C -0.034 176.516 176.600 -0.083 0.000 0.960 60 K CA -1.106 55.130 56.287 -0.086 0.000 0.872 60 K CB 1.615 34.083 32.500 -0.053 0.000 1.079 60 K HN 0.318 nan 8.250 nan 0.000 0.440 61 V N -0.264 119.617 119.914 -0.055 0.000 2.614 61 V HA 0.427 4.546 4.120 -0.001 0.000 0.291 61 V C 0.269 176.342 176.094 -0.034 0.000 1.049 61 V CA -0.827 61.446 62.300 -0.045 0.000 1.038 61 V CB 0.812 32.615 31.823 -0.034 0.000 0.980 61 V HN 0.820 nan 8.190 nan 0.000 0.481 62 A N 4.679 127.479 122.820 -0.034 0.000 2.462 62 A HA 0.560 4.880 4.320 -0.001 0.000 0.243 62 A C 0.850 178.431 177.584 -0.005 0.000 1.076 62 A CA 0.350 52.381 52.037 -0.010 0.000 0.773 62 A CB -0.174 18.829 19.000 0.005 0.000 1.010 62 A HN 1.766 nan 8.150 nan 0.000 0.493 63 S N 2.182 117.895 115.700 0.022 0.000 2.632 63 S HA 0.323 4.792 4.470 -0.001 0.000 0.267 63 S C 0.979 175.618 174.600 0.065 0.000 1.276 63 S CA 0.080 58.303 58.200 0.038 0.000 0.998 63 S CB 0.607 63.829 63.200 0.037 0.000 0.953 63 S HN 0.747 nan 8.310 nan 0.000 0.547 64 M N 0.736 120.389 119.600 0.088 0.000 2.202 64 M HA -0.029 4.451 4.480 -0.001 0.000 0.262 64 M C 1.879 178.238 176.300 0.098 0.000 1.063 64 M CA 1.664 57.036 55.300 0.119 0.000 1.097 64 M CB -0.950 31.715 32.600 0.108 0.000 1.382 64 M HN 0.942 nan 8.290 nan 0.000 0.413 65 E N -0.579 119.665 120.200 0.074 0.000 2.072 65 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 65 E C 1.851 178.499 176.600 0.080 0.000 0.982 65 E CA 1.304 57.745 56.400 0.068 0.000 0.803 65 E CB 0.000 29.731 29.700 0.051 0.000 0.755 65 E HN 0.626 nan 8.360 nan 0.000 0.453 66 E N 0.136 120.383 120.200 0.078 0.000 2.051 66 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 66 E C 2.130 178.805 176.600 0.125 0.000 0.991 66 E CA 1.164 57.617 56.400 0.087 0.000 0.799 66 E CB -0.074 29.668 29.700 0.069 0.000 0.748 66 E HN 0.295 nan 8.360 nan 0.000 0.449 67 M N 0.448 120.133 119.600 0.142 0.000 2.159 67 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 67 M C 2.342 178.791 176.300 0.247 0.000 1.063 67 M CA 1.218 56.651 55.300 0.223 0.000 1.110 67 M CB -0.191 32.526 32.600 0.196 0.000 1.374 67 M HN 0.076 nan 8.290 nan 0.000 0.411 68 A N 0.326 123.250 122.820 0.173 0.000 2.239 68 A HA -0.070 4.250 4.320 -0.001 0.000 0.209 68 A C 2.052 179.702 177.584 0.111 0.000 1.171 68 A CA 1.533 53.653 52.037 0.139 0.000 0.768 68 A CB -1.088 17.972 19.000 0.099 0.000 0.790 68 A HN 0.614 nan 8.150 nan 0.000 0.478 69 T N -4.667 109.965 114.554 0.130 0.000 3.072 69 T HA 0.005 4.355 4.350 -0.001 0.000 0.266 69 T C 1.136 175.931 174.700 0.158 0.000 1.127 69 T CA 1.367 63.539 62.100 0.120 0.000 1.107 69 T CB -0.237 68.703 68.868 0.119 0.000 0.910 69 T HN 0.449 nan 8.240 nan 0.000 0.513 70 F N 0.591 120.513 119.950 -0.046 0.000 2.455 70 F HA 0.356 4.882 4.527 -0.001 0.000 0.278 70 F C 0.485 176.176 175.800 -0.183 0.000 0.887 70 F CA -0.819 57.075 58.000 -0.176 0.000 1.104 70 F CB 0.343 39.153 39.000 -0.316 0.000 0.949 70 F HN 0.054 nan 8.300 nan 0.000 0.750 71 H N 1.955 120.950 119.070 -0.125 0.000 2.582 71 H HA 0.275 4.831 4.556 -0.001 0.000 0.345 71 H C 0.433 175.736 175.328 -0.042 0.000 1.104 71 H CA 0.572 56.529 56.048 -0.152 0.000 1.390 71 H CB 0.990 30.839 29.762 0.145 0.000 1.461 71 H HN 0.180 nan 8.280 nan 0.000 0.551 72 T N -0.312 114.297 114.554 0.092 0.000 2.898 72 T HA -0.006 4.343 4.350 -0.001 0.000 0.301 72 T C 1.113 175.881 174.700 0.113 0.000 1.049 72 T CA -0.708 61.439 62.100 0.078 0.000 1.095 72 T CB 0.912 69.821 68.868 0.069 0.000 0.976 72 T HN 0.440 nan 8.240 nan 0.000 0.539 73 D N 1.443 121.883 120.400 0.066 0.000 2.144 73 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 73 D C 2.349 178.653 176.300 0.006 0.000 0.984 73 D CA 1.533 55.554 54.000 0.036 0.000 0.834 73 D CB -0.419 40.394 40.800 0.022 0.000 0.955 73 D HN 0.781 nan 8.370 nan 0.000 0.465 74 A N 0.778 123.621 122.820 0.039 0.000 1.865 74 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 74 A C 2.197 179.693 177.584 -0.147 0.000 1.191 74 A CA 1.524 53.578 52.037 0.028 0.000 0.623 74 A CB -1.161 17.939 19.000 0.166 0.000 0.826 74 A HN 0.333 nan 8.150 nan 0.000 0.444 75 Y N 0.495 120.657 120.300 -0.231 0.000 2.145 75 Y HA -0.151 4.398 4.550 -0.001 0.000 0.286 75 Y C 2.003 177.746 175.900 -0.261 0.000 1.145 75 Y CA 1.748 59.584 58.100 -0.440 0.000 1.148 75 Y CB -0.483 37.905 38.460 -0.120 0.000 0.981 75 Y HN 0.213 nan 8.280 nan 0.000 0.507 76 L N -0.125 120.951 121.223 -0.245 0.000 2.042 76 L HA -0.283 4.056 4.340 -0.001 0.000 0.210 76 L C 2.605 179.273 176.870 -0.336 0.000 1.076 76 L CA 1.429 56.130 54.840 -0.232 0.000 0.749 76 L CB -0.679 41.395 42.059 0.026 0.000 0.893 76 L HN 0.254 nan 8.230 nan 0.000 0.432 77 Q N -0.875 118.758 119.800 -0.277 0.000 2.084 77 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 77 Q C 2.110 177.889 176.000 -0.367 0.000 0.978 77 Q CA 1.817 57.441 55.803 -0.298 0.000 0.844 77 Q CB -0.618 28.016 28.738 -0.175 0.000 0.898 77 Q HN 0.574 nan 8.270 nan 0.000 0.426 78 H N 0.671 119.443 119.070 -0.496 0.000 2.321 78 H HA -0.011 4.544 4.556 -0.001 0.000 0.300 78 H C 2.053 177.092 175.328 -0.483 0.000 1.087 78 H CA 1.420 57.158 56.048 -0.517 0.000 1.319 78 H CB -0.307 29.011 29.762 -0.741 0.000 1.379 78 H HN 0.115 nan 8.280 nan 0.000 0.501 79 L N 0.141 121.022 121.223 -0.572 0.000 1.990 79 L HA -0.269 4.070 4.340 -0.001 0.000 0.213 79 L C 2.603 179.203 176.870 -0.450 0.000 1.072 79 L CA 2.144 56.714 54.840 -0.451 0.000 0.755 79 L CB -0.490 41.349 42.059 -0.367 0.000 0.889 79 L HN 0.503 nan 8.230 nan 0.000 0.432 80 Q N -0.101 119.251 119.800 -0.747 0.000 2.124 80 Q HA -0.292 4.047 4.340 -0.001 0.000 0.202 80 Q C 2.191 177.842 176.000 -0.581 0.000 0.977 80 Q CA 1.937 57.112 55.803 -1.047 0.000 0.850 80 Q CB 0.053 27.881 28.738 -1.517 0.000 0.901 80 Q HN 0.366 nan 8.270 nan 0.000 0.429 81 K N -0.179 119.915 120.400 -0.510 0.000 2.001 81 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 81 K C 1.963 178.351 176.600 -0.352 0.000 1.048 81 K CA 1.594 57.648 56.287 -0.389 0.000 0.932 81 K CB -0.106 32.169 32.500 -0.375 0.000 0.715 81 K HN 0.268 nan 8.250 nan 0.000 0.437 82 V N -1.041 118.597 119.914 -0.459 0.000 2.759 82 V HA -0.103 4.017 4.120 -0.001 0.000 0.256 82 V C 2.040 178.003 176.094 -0.218 0.000 1.080 82 V CA 2.010 64.113 62.300 -0.328 0.000 1.101 82 V CB -0.353 31.233 31.823 -0.394 0.000 0.698 82 V HN 0.343 nan 8.190 nan 0.000 0.477 83 S N -0.733 114.821 115.700 -0.243 0.000 2.453 83 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 83 S C 2.040 176.541 174.600 -0.165 0.000 1.005 83 S CA 1.126 59.214 58.200 -0.188 0.000 0.949 83 S CB -0.359 62.745 63.200 -0.160 0.000 0.774 83 S HN 0.701 nan 8.310 nan 0.000 0.510 84 Q N 1.099 120.796 119.800 -0.171 0.000 1.998 84 Q HA -0.138 4.202 4.340 -0.001 0.000 0.209 84 Q C 1.164 177.107 176.000 -0.095 0.000 1.002 84 Q CA 1.901 57.625 55.803 -0.132 0.000 0.858 84 Q CB -0.432 28.229 28.738 -0.127 0.000 0.932 84 Q HN 0.728 nan 8.270 nan 0.000 0.416 85 E N -1.863 118.289 120.200 -0.080 0.000 2.714 85 E HA 0.311 4.660 4.350 -0.001 0.000 0.219 85 E C -0.083 176.493 176.600 -0.040 0.000 0.979 85 E CA 0.241 56.610 56.400 -0.051 0.000 1.092 85 E CB 1.091 30.769 29.700 -0.037 0.000 1.049 85 E HN 0.453 nan 8.360 nan 0.000 0.487 86 G N 2.891 111.657 108.800 -0.056 0.000 2.289 86 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.280 86 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.280 86 G C -0.463 174.430 174.900 -0.012 0.000 1.089 86 G CA 0.193 45.272 45.100 -0.036 0.000 0.939 86 G HN 0.274 nan 8.290 nan 0.000 0.499 87 D N 0.095 120.484 120.400 -0.019 0.000 2.348 87 D HA 0.326 4.965 4.640 -0.001 0.000 0.259 87 D C 0.705 177.038 176.300 0.055 0.000 1.296 87 D CA -0.341 53.673 54.000 0.023 0.000 0.931 87 D CB 0.577 41.398 40.800 0.035 0.000 1.067 87 D HN 0.123 nan 8.370 nan 0.000 0.503 88 D N 2.509 122.949 120.400 0.066 0.000 2.427 88 D HA 0.060 4.699 4.640 -0.001 0.000 0.224 88 D C -0.315 176.048 176.300 0.105 0.000 1.157 88 D CA -0.101 53.955 54.000 0.092 0.000 0.828 88 D CB 0.347 41.194 40.800 0.078 0.000 0.974 88 D HN 0.304 nan 8.370 nan 0.000 0.498 89 D N -1.548 118.918 120.400 0.109 0.000 2.503 89 D HA 0.025 4.664 4.640 -0.001 0.000 0.218 89 D C 0.016 176.381 176.300 0.109 0.000 1.183 89 D CA -0.306 53.748 54.000 0.091 0.000 0.827 89 D CB -0.046 40.786 40.800 0.053 0.000 1.034 89 D HN 0.267 nan 8.370 nan 0.000 0.510 90 H N 2.254 121.378 119.070 0.090 0.000 2.964 90 H HA 0.051 4.606 4.556 -0.001 0.000 0.328 90 H C -1.080 174.328 175.328 0.133 0.000 1.030 90 H CA -0.727 55.395 56.048 0.124 0.000 1.445 90 H CB 1.285 31.162 29.762 0.192 0.000 1.449 90 H HN -0.117 nan 8.280 nan 0.000 0.581 91 P HA -0.136 nan 4.420 nan 0.000 0.222 91 P C 0.204 177.559 177.300 0.090 0.000 1.147 91 P CA 1.130 64.206 63.100 -0.039 0.000 0.790 91 P CB 0.557 32.176 31.700 -0.136 0.000 0.780 92 D N -0.894 119.705 120.400 0.332 0.000 2.354 92 D HA 0.036 4.675 4.640 -0.001 0.000 0.209 92 D C 1.910 178.270 176.300 0.099 0.000 1.015 92 D CA 0.326 54.448 54.000 0.203 0.000 0.867 92 D CB 0.106 41.062 40.800 0.260 0.000 0.933 92 D HN 0.078 nan 8.370 nan 0.000 0.520 93 S N 1.244 117.152 115.700 0.348 0.000 2.374 93 S HA -0.156 4.314 4.470 -0.001 0.000 0.227 93 S C 2.022 176.755 174.600 0.222 0.000 1.037 93 S CA 0.452 58.901 58.200 0.415 0.000 1.024 93 S CB -0.118 63.359 63.200 0.462 0.000 0.861 93 S HN 0.357 nan 8.310 nan 0.000 0.456 94 I N 1.322 121.971 120.570 0.132 0.000 2.264 94 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 94 I C 2.511 178.628 176.117 0.000 0.000 1.111 94 I CA 1.680 63.023 61.300 0.071 0.000 1.382 94 I CB -0.188 37.839 38.000 0.045 0.000 1.060 94 I HN 0.368 nan 8.210 nan 0.000 0.418 95 E N -0.109 120.026 120.200 -0.108 0.000 2.204 95 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 95 E C 1.022 177.448 176.600 -0.291 0.000 0.989 95 E CA 0.994 57.242 56.400 -0.254 0.000 0.824 95 E CB -0.047 29.394 29.700 -0.433 0.000 0.756 95 E HN 0.619 nan 8.360 nan 0.000 0.477 96 Y N -0.495 119.803 120.300 -0.003 0.000 2.495 96 Y HA 0.274 4.823 4.550 -0.001 0.000 0.293 96 Y C 1.438 177.405 175.900 0.112 0.000 1.186 96 Y CA 0.410 58.554 58.100 0.074 0.000 1.266 96 Y CB 0.643 39.204 38.460 0.169 0.000 1.101 96 Y HN 0.196 nan 8.280 nan 0.000 0.517 97 G N -0.456 108.438 108.800 0.157 0.000 2.184 97 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 97 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 97 G C 0.113 175.097 174.900 0.139 0.000 0.975 97 G CA 0.002 45.171 45.100 0.114 0.000 0.642 97 G HN 0.123 nan 8.290 nan 0.000 0.536 98 L N 0.428 121.787 121.223 0.226 0.000 2.439 98 L HA 0.640 4.980 4.340 -0.001 0.000 0.269 98 L C 1.277 178.251 176.870 0.174 0.000 1.179 98 L CA 1.720 56.692 54.840 0.221 0.000 0.828 98 L CB 0.292 42.539 42.059 0.313 0.000 1.106 98 L HN 0.991 nan 8.230 nan 0.000 0.467 99 G N 1.492 110.386 108.800 0.157 0.000 2.534 99 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.142 99 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.142 99 G C 0.061 175.062 174.900 0.168 0.000 1.178 99 G CA 0.095 45.290 45.100 0.159 0.000 1.037 99 G HN 0.382 nan 8.290 nan 0.000 0.474 100 Y N 1.528 121.861 120.300 0.055 0.000 2.070 100 Y HA -0.042 4.507 4.550 -0.001 0.000 0.280 100 Y C 2.614 178.549 175.900 0.058 0.000 1.148 100 Y CA 2.931 61.058 58.100 0.044 0.000 1.125 100 Y CB -0.251 38.227 38.460 0.030 0.000 0.975 100 Y HN 0.366 nan 8.280 nan 0.000 0.492 101 D N -1.064 119.308 120.400 -0.046 0.000 2.144 101 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 101 D C 0.324 176.636 176.300 0.021 0.000 0.978 101 D CA 1.305 55.289 54.000 -0.028 0.000 0.833 101 D CB -0.264 40.512 40.800 -0.041 0.000 0.961 101 D HN 0.216 nan 8.370 nan 0.000 0.470 102 C N 3.226 122.511 119.300 -0.025 0.000 3.169 102 C HA 0.300 4.759 4.460 -0.001 0.000 0.232 102 C C -2.257 172.819 174.990 0.143 0.000 1.316 102 C CA -1.602 57.356 59.018 -0.099 0.000 1.545 102 C CB 0.400 27.889 27.740 -0.419 0.000 1.785 102 C HN 0.143 nan 8.230 nan 0.000 0.454 103 P HA 0.118 nan 4.420 nan 0.000 0.269 103 P C -0.049 177.399 177.300 0.246 0.000 1.209 103 P CA 0.541 63.747 63.100 0.177 0.000 0.776 103 P CB 0.942 32.696 31.700 0.091 0.000 0.876 104 A N 2.328 125.248 122.820 0.167 0.000 3.077 104 A HA 0.231 4.551 4.320 -0.001 0.000 0.255 104 A C 0.990 178.588 177.584 0.024 0.000 1.728 104 A CA -0.209 51.889 52.037 0.102 0.000 1.383 104 A CB -1.577 17.467 19.000 0.073 0.000 1.097 104 A HN 0.596 nan 8.150 nan 0.000 0.634 105 T N -0.558 114.000 114.554 0.008 0.000 2.916 105 T HA 0.281 4.630 4.350 -0.001 0.000 0.303 105 T C 0.248 174.919 174.700 -0.048 0.000 1.025 105 T CA -0.143 61.953 62.100 -0.007 0.000 1.142 105 T CB 0.333 69.207 68.868 0.010 0.000 0.947 105 T HN 0.743 nan 8.240 nan 0.000 0.544 106 E N 2.329 122.508 120.200 -0.035 0.000 2.414 106 E HA 0.359 4.708 4.350 -0.001 0.000 0.263 106 E C 1.256 177.774 176.600 -0.137 0.000 1.000 106 E CA -0.064 56.289 56.400 -0.078 0.000 0.914 106 E CB -0.396 29.275 29.700 -0.048 0.000 0.948 106 E HN 1.183 nan 8.360 nan 0.000 0.444 107 G N 3.454 112.094 108.800 -0.266 0.000 2.176 107 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.253 107 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.253 107 G C 0.600 174.908 174.900 -0.987 0.000 0.979 107 G CA 0.186 44.944 45.100 -0.569 0.000 0.641 107 G HN 0.660 nan 8.290 nan 0.000 0.530 108 I N 0.382 120.630 120.570 -0.537 0.000 2.335 108 I HA -0.002 4.167 4.170 -0.001 0.000 0.251 108 I C 2.149 178.024 176.117 -0.403 0.000 1.129 108 I CA 2.092 63.120 61.300 -0.453 0.000 1.402 108 I CB -0.427 37.286 38.000 -0.479 0.000 1.069 108 I HN 0.356 nan 8.210 nan 0.000 0.424 109 F N 1.368 121.063 119.950 -0.425 0.000 2.134 109 F HA -0.236 4.291 4.527 -0.001 0.000 0.299 109 F C 2.195 177.836 175.800 -0.265 0.000 1.097 109 F CA 1.985 59.800 58.000 -0.309 0.000 1.264 109 F CB -0.484 38.347 39.000 -0.281 0.000 1.001 109 F HN 0.159 nan 8.300 nan 0.000 0.479 110 D N -0.776 119.415 120.400 -0.349 0.000 2.144 110 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 110 D C 2.128 178.294 176.300 -0.223 0.000 0.978 110 D CA 1.369 55.172 54.000 -0.330 0.000 0.833 110 D CB -0.539 40.079 40.800 -0.304 0.000 0.961 110 D HN 0.334 nan 8.370 nan 0.000 0.470 111 Y N 1.365 121.571 120.300 -0.157 0.000 2.220 111 Y HA 0.062 4.611 4.550 -0.001 0.000 0.291 111 Y C 2.570 178.397 175.900 -0.122 0.000 1.129 111 Y CA 0.139 58.163 58.100 -0.127 0.000 1.161 111 Y CB -1.205 37.153 38.460 -0.171 0.000 0.997 111 Y HN -0.093 nan 8.280 nan 0.000 0.522 112 A N 0.370 123.147 122.820 -0.071 0.000 1.902 112 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 112 A C 2.499 180.024 177.584 -0.098 0.000 1.181 112 A CA 2.067 54.060 52.037 -0.073 0.000 0.623 112 A CB -1.211 17.711 19.000 -0.131 0.000 0.818 112 A HN 0.387 nan 8.150 nan 0.000 0.443 113 A N -0.380 122.263 122.820 -0.294 0.000 1.969 113 A HA 0.217 4.536 4.320 -0.001 0.000 0.218 113 A C 2.434 179.971 177.584 -0.078 0.000 1.169 113 A CA 1.883 53.757 52.037 -0.272 0.000 0.635 113 A CB -0.812 17.901 19.000 -0.479 0.000 0.810 113 A HN 0.996 nan 8.150 nan 0.000 0.445 114 A N -0.049 122.773 122.820 0.003 0.000 1.897 114 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 114 A C 2.086 179.790 177.584 0.200 0.000 1.181 114 A CA 1.376 53.483 52.037 0.116 0.000 0.620 114 A CB -0.496 18.654 19.000 0.250 0.000 0.821 114 A HN 0.481 nan 8.150 nan 0.000 0.443 115 I N -0.426 120.312 120.570 0.279 0.000 2.286 115 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 115 I C 2.707 178.949 176.117 0.208 0.000 1.104 115 I CA 1.023 62.536 61.300 0.355 0.000 1.397 115 I CB -0.655 37.574 38.000 0.381 0.000 1.072 115 I HN 0.386 nan 8.210 nan 0.000 0.417 116 G N 0.710 109.602 108.800 0.154 0.000 2.421 116 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 116 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 116 G C 1.730 176.666 174.900 0.061 0.000 1.171 116 G CA 0.856 46.032 45.100 0.127 0.000 0.775 116 G HN 0.487 nan 8.290 nan 0.000 0.543 117 G N 1.089 109.898 108.800 0.015 0.000 2.418 117 G HA2 0.034 3.994 3.960 -0.001 0.000 0.217 117 G HA3 0.034 3.994 3.960 -0.001 0.000 0.217 117 G C 2.056 176.906 174.900 -0.084 0.000 1.158 117 G CA 1.542 46.622 45.100 -0.033 0.000 0.771 117 G HN 0.655 nan 8.290 nan 0.000 0.545 118 A N 0.258 122.991 122.820 -0.144 0.000 1.902 118 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 118 A C 2.525 180.036 177.584 -0.121 0.000 1.181 118 A CA 2.475 54.356 52.037 -0.259 0.000 0.623 118 A CB -0.863 17.854 19.000 -0.473 0.000 0.818 118 A HN 0.301 nan 8.150 nan 0.000 0.443 119 T N 0.022 114.559 114.554 -0.029 0.000 2.857 119 T HA 0.016 4.365 4.350 -0.001 0.000 0.266 119 T C 1.769 176.465 174.700 -0.007 0.000 1.048 119 T CA 1.231 63.326 62.100 -0.008 0.000 1.139 119 T CB -0.317 68.577 68.868 0.043 0.000 0.874 119 T HN 0.417 nan 8.240 nan 0.000 0.455 120 I N 1.280 121.852 120.570 0.003 0.000 2.252 120 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 120 I C 2.663 178.777 176.117 -0.006 0.000 1.102 120 I CA 1.083 62.391 61.300 0.013 0.000 1.385 120 I CB -0.601 37.413 38.000 0.023 0.000 1.064 120 I HN 0.234 nan 8.210 nan 0.000 0.414 121 T N 0.860 115.391 114.554 -0.038 0.000 2.746 121 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 121 T C 2.057 176.735 174.700 -0.038 0.000 1.039 121 T CA 1.445 63.517 62.100 -0.047 0.000 1.142 121 T CB -0.311 68.503 68.868 -0.090 0.000 0.866 121 T HN 0.479 nan 8.240 nan 0.000 0.444 122 A N 1.480 124.269 122.820 -0.052 0.000 1.877 122 A HA 0.133 4.452 4.320 -0.001 0.000 0.216 122 A C 2.656 180.231 177.584 -0.015 0.000 1.186 122 A CA 1.876 53.884 52.037 -0.048 0.000 0.620 122 A CB -1.130 17.823 19.000 -0.077 0.000 0.822 122 A HN 0.512 nan 8.150 nan 0.000 0.443 123 A N -1.150 121.672 122.820 0.003 0.000 1.902 123 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 123 A C 2.145 179.769 177.584 0.066 0.000 1.181 123 A CA 2.090 54.151 52.037 0.039 0.000 0.623 123 A CB -0.515 18.515 19.000 0.051 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 Q N -0.213 119.613 119.800 0.043 0.000 2.135 124 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 124 Q C 1.977 178.003 176.000 0.044 0.000 0.981 124 Q CA 2.270 58.099 55.803 0.043 0.000 0.856 124 Q CB -1.067 27.684 28.738 0.022 0.000 0.902 124 Q HN 0.649 nan 8.270 nan 0.000 0.425 125 C N -0.450 118.868 119.300 0.030 0.000 2.425 125 C HA -0.078 4.382 4.460 -0.001 0.000 0.277 125 C C 2.345 177.368 174.990 0.054 0.000 1.280 125 C CA 0.314 59.350 59.018 0.030 0.000 1.744 125 C CB -1.088 26.660 27.740 0.013 0.000 1.989 125 C HN 0.475 nan 8.230 nan 0.000 0.491 126 L N 0.554 121.820 121.223 0.072 0.000 2.056 126 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 126 L C 2.254 179.251 176.870 0.211 0.000 1.078 126 L CA 1.676 56.586 54.840 0.117 0.000 0.749 126 L CB -1.174 40.938 42.059 0.088 0.000 0.901 126 L HN 0.349 nan 8.230 nan 0.000 0.433 127 I N -0.334 120.357 120.570 0.201 0.000 2.226 127 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 127 I C 1.319 177.470 176.117 0.057 0.000 1.100 127 I CA 1.112 62.499 61.300 0.146 0.000 1.374 127 I CB -0.292 37.761 38.000 0.088 0.000 1.057 127 I HN 0.210 nan 8.210 nan 0.000 0.413 128 D N 1.031 121.462 120.400 0.052 0.000 2.338 128 D HA 0.030 4.670 4.640 -0.001 0.000 0.239 128 D C 1.614 177.934 176.300 0.035 0.000 1.095 128 D CA 0.861 54.878 54.000 0.028 0.000 0.888 128 D CB -0.088 40.726 40.800 0.023 0.000 0.899 128 D HN 0.467 nan 8.370 nan 0.000 0.525 129 G N 1.511 110.346 108.800 0.059 0.000 2.180 129 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.263 129 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.263 129 G C 0.946 175.873 174.900 0.045 0.000 0.989 129 G CA 0.784 45.919 45.100 0.058 0.000 0.692 129 G HN 0.431 nan 8.290 nan 0.000 0.526 130 M N -0.232 119.392 119.600 0.041 0.000 2.460 130 M HA 0.175 4.654 4.480 -0.001 0.000 0.263 130 M C 1.243 177.562 176.300 0.032 0.000 1.071 130 M CA 1.943 57.262 55.300 0.032 0.000 1.096 130 M CB -0.280 32.337 32.600 0.029 0.000 1.408 130 M HN 1.045 nan 8.290 nan 0.000 0.463 131 C N -3.073 116.250 119.300 0.037 0.000 3.216 131 C HA 0.416 4.876 4.460 -0.001 0.000 0.346 131 C C 0.333 175.344 174.990 0.034 0.000 1.384 131 C CA -1.101 57.935 59.018 0.030 0.000 1.208 131 C CB 1.114 28.867 27.740 0.021 0.000 1.483 131 C HN 0.214 nan 8.230 nan 0.000 0.453 132 K N -0.057 120.356 120.400 0.021 0.000 2.370 132 K HA 0.370 4.690 4.320 -0.001 0.000 0.194 132 K C -0.160 176.436 176.600 -0.007 0.000 1.070 132 K CA 0.614 56.912 56.287 0.018 0.000 0.998 132 K CB 0.911 33.422 32.500 0.019 0.000 0.911 132 K HN 0.626 nan 8.250 nan 0.000 0.533 133 V N 1.318 121.223 119.914 -0.015 0.000 2.525 133 V HA 0.545 4.664 4.120 -0.001 0.000 0.299 133 V C -1.015 175.051 176.094 -0.047 0.000 1.034 133 V CA -1.204 61.072 62.300 -0.040 0.000 0.863 133 V CB 1.658 33.454 31.823 -0.044 0.000 0.999 133 V HN 0.125 nan 8.190 nan 0.000 0.423 134 A N 6.149 128.924 122.820 -0.076 0.000 2.343 134 A HA 0.937 5.256 4.320 -0.001 0.000 0.316 134 A C -0.875 176.604 177.584 -0.174 0.000 1.104 134 A CA -0.509 51.476 52.037 -0.087 0.000 0.768 134 A CB 0.935 19.895 19.000 -0.066 0.000 1.213 134 A HN 0.771 nan 8.150 nan 0.000 0.456 135 I N 2.105 122.551 120.570 -0.207 0.000 2.404 135 I HA 0.367 4.536 4.170 -0.001 0.000 0.293 135 I C -0.307 175.557 176.117 -0.422 0.000 0.992 135 I CA -0.591 60.458 61.300 -0.419 0.000 1.149 135 I CB 2.095 39.806 38.000 -0.481 0.000 1.315 135 I HN 0.660 nan 8.210 nan 0.000 0.446 136 N N 5.234 123.645 118.700 -0.482 0.000 2.707 136 N HA 0.221 4.960 4.740 -0.001 0.000 0.249 136 N C -0.064 175.300 175.510 -0.243 0.000 1.299 136 N CA -0.588 52.302 53.050 -0.267 0.000 0.769 136 N CB 0.441 38.850 38.487 -0.128 0.000 1.236 136 N HN 0.585 nan 8.380 nan 0.000 0.524 137 W N 1.254 122.451 121.300 -0.171 0.000 2.421 137 W HA -0.042 4.617 4.660 -0.001 0.000 0.270 137 W C 1.454 177.808 176.519 -0.274 0.000 1.233 137 W CA 0.157 57.272 57.345 -0.384 0.000 1.226 137 W CB 0.384 29.740 29.460 -0.175 0.000 1.121 137 W HN 0.395 nan 8.180 nan 0.000 0.579 138 S N -0.508 115.315 115.700 0.206 0.000 2.593 138 S HA 0.164 4.633 4.470 -0.001 0.000 0.217 138 S C 1.031 175.823 174.600 0.319 0.000 0.966 138 S CA 0.254 58.612 58.200 0.264 0.000 0.914 138 S CB -0.201 63.088 63.200 0.147 0.000 0.776 138 S HN 0.227 nan 8.310 nan 0.000 0.523 139 G N -0.197 108.665 108.800 0.104 0.000 2.583 139 G HA2 0.510 4.470 3.960 -0.001 0.000 0.280 139 G HA3 0.510 4.470 3.960 -0.001 0.000 0.280 139 G C 0.643 175.303 174.900 -0.400 0.000 1.376 139 G CA -0.142 44.972 45.100 0.023 0.000 1.043 139 G HN 0.622 nan 8.290 nan 0.000 0.538 140 G N -2.546 106.045 108.800 -0.350 0.000 2.134 140 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.209 140 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.209 140 G C 0.058 174.600 174.900 -0.596 0.000 0.993 140 G CA 0.043 44.880 45.100 -0.439 0.000 0.669 140 G HN 0.554 nan 8.290 nan 0.000 0.519 141 W N 2.156 123.549 121.300 0.155 0.000 1.606 141 W HA 0.464 5.123 4.660 -0.001 0.000 0.455 141 W C 1.667 178.359 176.519 0.289 0.000 0.711 141 W CA -0.123 57.352 57.345 0.216 0.000 1.876 141 W CB -0.742 28.862 29.460 0.241 0.000 1.776 141 W HN 0.594 nan 8.180 nan 0.000 0.229 142 H N -0.466 118.731 119.070 0.213 0.000 2.545 142 H HA 0.102 4.657 4.556 -0.001 0.000 0.282 142 H C 1.804 177.211 175.328 0.131 0.000 1.020 142 H CA 0.710 56.851 56.048 0.154 0.000 1.243 142 H CB 0.253 30.125 29.762 0.183 0.000 1.377 142 H HN 0.395 nan 8.280 nan 0.000 0.581 143 A N 1.284 124.319 122.820 0.358 0.000 2.132 143 A HA 0.444 4.763 4.320 -0.001 0.000 0.213 143 A C 1.504 179.180 177.584 0.154 0.000 1.154 143 A CA 0.208 52.324 52.037 0.131 0.000 0.753 143 A CB -0.219 18.899 19.000 0.196 0.000 0.826 143 A HN 0.545 nan 8.150 nan 0.000 0.469 144 A N 1.012 123.983 122.820 0.251 0.000 2.511 144 A HA 0.459 4.778 4.320 -0.001 0.000 0.242 144 A C 0.262 178.028 177.584 0.304 0.000 1.069 144 A CA -0.013 52.183 52.037 0.266 0.000 0.763 144 A CB 0.201 19.438 19.000 0.395 0.000 1.001 144 A HN 0.247 nan 8.150 nan 0.000 0.498 145 K N 1.273 121.780 120.400 0.179 0.000 2.168 145 K HA 0.210 4.529 4.320 -0.001 0.000 0.239 145 K C 1.266 177.862 176.600 -0.008 0.000 0.999 145 K CA -0.438 55.927 56.287 0.130 0.000 0.900 145 K CB 1.159 33.652 32.500 -0.012 0.000 1.111 145 K HN 0.794 nan 8.250 nan 0.000 0.452 146 K N 0.127 120.270 120.400 -0.429 0.000 2.113 146 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 146 K C 0.286 176.745 176.600 -0.234 0.000 1.047 146 K CA 2.175 57.937 56.287 -0.875 0.000 0.928 146 K CB -0.057 31.887 32.500 -0.928 0.000 0.716 146 K HN 0.534 nan 8.250 nan 0.000 0.446 147 D N -0.111 120.145 120.400 -0.240 0.000 2.623 147 D HA 0.143 4.782 4.640 -0.001 0.000 0.252 147 D C -0.793 175.285 176.300 -0.370 0.000 1.294 147 D CA -0.418 53.473 54.000 -0.182 0.000 0.824 147 D CB 0.295 41.108 40.800 0.021 0.000 1.070 147 D HN 0.463 nan 8.370 nan 0.000 0.487 148 E N 0.123 119.915 120.200 -0.679 0.000 2.388 148 E HA 0.528 4.877 4.350 -0.001 0.000 0.289 148 E C -1.514 174.870 176.600 -0.360 0.000 0.944 148 E CA -0.810 55.325 56.400 -0.441 0.000 0.792 148 E CB 1.829 31.442 29.700 -0.144 0.000 1.239 148 E HN 0.085 nan 8.360 nan 0.000 0.412 149 A N 2.501 125.233 122.820 -0.146 0.000 2.351 149 A HA 0.670 4.989 4.320 -0.001 0.000 0.257 149 A C -0.273 177.292 177.584 -0.032 0.000 1.087 149 A CA 0.131 52.158 52.037 -0.017 0.000 0.798 149 A CB 1.315 20.344 19.000 0.047 0.000 1.033 149 A HN 0.410 nan 8.150 nan 0.000 0.488 150 S N -0.120 115.560 115.700 -0.034 0.000 2.543 150 S HA 0.514 4.984 4.470 -0.001 0.000 0.274 150 S C 0.171 174.772 174.600 0.001 0.000 1.149 150 S CA 0.551 58.770 58.200 0.032 0.000 0.866 150 S CB 0.768 64.027 63.200 0.099 0.000 1.111 150 S HN 2.647 nan 8.310 nan 0.000 0.457 151 G N 2.808 111.523 108.800 -0.141 0.000 2.421 151 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.300 151 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.300 151 G C 0.549 175.130 174.900 -0.531 0.000 0.974 151 G CA 0.780 45.464 45.100 -0.694 0.000 1.062 151 G HN 1.570 nan 8.290 nan 0.000 0.514 152 F N -4.690 115.134 119.950 -0.209 0.000 2.794 152 F HA -0.300 4.226 4.527 -0.001 0.000 0.335 152 F C 1.169 176.823 175.800 -0.244 0.000 0.653 152 F CA 0.082 57.956 58.000 -0.211 0.000 1.266 152 F CB -2.107 36.866 39.000 -0.044 0.000 1.666 152 F HN 0.531 nan 8.300 nan 0.000 0.314 153 C N 0.625 119.931 119.300 0.010 0.000 2.303 153 C HA 0.481 4.940 4.460 -0.001 0.000 0.326 153 C C 1.113 176.083 174.990 -0.034 0.000 1.285 153 C CA -0.408 58.694 59.018 0.139 0.000 1.675 153 C CB 0.256 28.248 27.740 0.420 0.000 2.289 153 C HN 0.322 nan 8.230 nan 0.000 0.512 154 Y N 1.101 121.472 120.300 0.118 0.000 2.524 154 Y HA 0.438 4.987 4.550 -0.001 0.000 0.270 154 Y C 0.486 176.498 175.900 0.186 0.000 1.094 154 Y CA 0.011 58.211 58.100 0.166 0.000 1.276 154 Y CB 0.131 38.637 38.460 0.076 0.000 1.130 154 Y HN 0.427 nan 8.280 nan 0.000 0.536 155 L N 0.304 121.735 121.223 0.347 0.000 2.422 155 L HA 0.359 4.698 4.340 -0.001 0.000 0.264 155 L C -0.776 176.411 176.870 0.527 0.000 0.984 155 L CA -0.752 54.287 54.840 0.333 0.000 0.819 155 L CB 1.697 43.892 42.059 0.225 0.000 1.330 155 L HN -0.073 nan 8.230 nan 0.000 0.410 156 N N 2.627 121.770 118.700 0.738 0.000 2.868 156 N HA 0.036 4.775 4.740 -0.001 0.000 0.252 156 N C 0.526 176.204 175.510 0.280 0.000 1.130 156 N CA -0.018 53.288 53.050 0.427 0.000 1.026 156 N CB 0.573 39.205 38.487 0.241 0.000 1.335 156 N HN 0.719 nan 8.380 nan 0.000 0.516 157 D N 1.907 122.488 120.400 0.302 0.000 2.149 157 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 157 D C 1.349 177.722 176.300 0.122 0.000 0.990 157 D CA 0.766 54.895 54.000 0.214 0.000 0.839 157 D CB -0.093 40.853 40.800 0.245 0.000 0.948 157 D HN 0.371 nan 8.370 nan 0.000 0.460 158 A N 1.266 124.147 122.820 0.103 0.000 1.883 158 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 158 A C 2.725 180.296 177.584 -0.021 0.000 1.186 158 A CA 1.957 54.023 52.037 0.049 0.000 0.624 158 A CB -0.982 18.047 19.000 0.049 0.000 0.822 158 A HN 0.207 nan 8.150 nan 0.000 0.444 159 V N 0.209 120.063 119.914 -0.100 0.000 2.295 159 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 159 V C 2.578 178.653 176.094 -0.031 0.000 1.049 159 V CA 1.981 64.191 62.300 -0.151 0.000 1.024 159 V CB -0.803 30.575 31.823 -0.743 0.000 0.648 159 V HN 0.573 nan 8.190 nan 0.000 0.447 160 L N 0.305 121.523 121.223 -0.009 0.000 2.079 160 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 160 L C 2.637 179.551 176.870 0.072 0.000 1.081 160 L CA 1.795 56.674 54.840 0.065 0.000 0.752 160 L CB -1.202 40.923 42.059 0.111 0.000 0.896 160 L HN 0.487 nan 8.230 nan 0.000 0.433 161 G N 0.293 109.130 108.800 0.061 0.000 2.402 161 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 161 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 161 G C 1.594 176.528 174.900 0.057 0.000 1.162 161 G CA 0.583 45.715 45.100 0.054 0.000 0.777 161 G HN 0.263 nan 8.290 nan 0.000 0.539 162 I N 0.403 121.003 120.570 0.050 0.000 2.179 162 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 162 I C 2.736 178.892 176.117 0.066 0.000 1.088 162 I CA 0.683 61.990 61.300 0.012 0.000 1.357 162 I CB -0.217 37.716 38.000 -0.110 0.000 1.051 162 I HN 0.125 nan 8.210 nan 0.000 0.409 163 L N 0.167 121.476 121.223 0.144 0.000 2.042 163 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 163 L C 2.778 179.717 176.870 0.114 0.000 1.076 163 L CA 1.235 56.170 54.840 0.158 0.000 0.749 163 L CB -0.544 41.608 42.059 0.156 0.000 0.893 163 L HN 0.225 nan 8.230 nan 0.000 0.432 164 R N 0.801 121.359 120.500 0.098 0.000 2.081 164 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 164 R C 2.104 178.472 176.300 0.114 0.000 1.131 164 R CA 1.607 57.761 56.100 0.090 0.000 0.960 164 R CB -0.737 29.608 30.300 0.075 0.000 0.856 164 R HN 0.271 nan 8.270 nan 0.000 0.436 165 L N 0.213 121.519 121.223 0.138 0.000 2.191 165 L HA -0.086 4.253 4.340 -0.001 0.000 0.212 165 L C 2.329 179.364 176.870 0.274 0.000 1.103 165 L CA 0.888 55.877 54.840 0.249 0.000 0.769 165 L CB -0.392 41.770 42.059 0.172 0.000 0.908 165 L HN 0.135 nan 8.230 nan 0.000 0.438 166 R N 0.428 121.023 120.500 0.157 0.000 2.249 166 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 166 R C 2.160 178.508 176.300 0.080 0.000 1.121 166 R CA 0.894 57.067 56.100 0.122 0.000 0.997 166 R CB -0.415 29.944 30.300 0.098 0.000 0.867 166 R HN 0.440 nan 8.270 nan 0.000 0.465 167 R N -0.030 120.510 120.500 0.066 0.000 2.148 167 R HA -0.086 4.254 4.340 -0.001 0.000 0.227 167 R C 2.049 178.316 176.300 -0.055 0.000 1.103 167 R CA 1.191 57.299 56.100 0.014 0.000 0.983 167 R CB 0.054 30.364 30.300 0.018 0.000 0.874 167 R HN 0.108 nan 8.270 nan 0.000 0.451 168 K N -0.740 119.592 120.400 -0.113 0.000 2.462 168 K HA 0.122 4.441 4.320 -0.001 0.000 0.201 168 K C -0.569 175.709 176.600 -0.536 0.000 1.268 168 K CA -0.004 56.052 56.287 -0.384 0.000 0.933 168 K CB 0.657 32.781 32.500 -0.627 0.000 1.162 168 K HN -0.125 nan 8.250 nan 0.000 0.527 169 F N 1.827 121.773 119.950 -0.007 0.000 2.443 169 F HA 0.306 4.833 4.527 -0.001 0.000 0.335 169 F C 1.192 176.977 175.800 -0.026 0.000 1.104 169 F CA -0.931 57.058 58.000 -0.017 0.000 1.013 169 F CB 1.627 40.621 39.000 -0.009 0.000 1.136 169 F HN -0.128 nan 8.300 nan 0.000 0.470 170 E N 1.656 121.922 120.200 0.111 0.000 2.072 170 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 170 E C 0.306 176.915 176.600 0.016 0.000 0.985 170 E CA 1.110 57.528 56.400 0.029 0.000 0.801 170 E CB 0.073 29.756 29.700 -0.028 0.000 0.750 170 E HN 0.536 nan 8.360 nan 0.000 0.452 171 R N 0.409 120.902 120.500 -0.011 0.000 2.513 171 R HA 0.386 4.725 4.340 -0.001 0.000 0.301 171 R C -0.635 175.719 176.300 0.090 0.000 0.968 171 R CA -0.457 55.613 56.100 -0.049 0.000 0.872 171 R CB 1.680 31.638 30.300 -0.571 0.000 1.177 171 R HN -0.073 nan 8.270 nan 0.000 0.444 172 I N 4.247 124.946 120.570 0.215 0.000 2.404 172 I HA 0.301 4.470 4.170 -0.001 0.000 0.293 172 I C -0.631 175.641 176.117 0.258 0.000 0.992 172 I CA -1.008 60.377 61.300 0.142 0.000 1.149 172 I CB 1.486 39.484 38.000 -0.003 0.000 1.315 172 I HN 0.431 nan 8.210 nan 0.000 0.446 173 L N 8.112 129.471 121.223 0.226 0.000 2.287 173 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 173 L C -1.228 175.744 176.870 0.169 0.000 1.022 173 L CA -0.385 54.575 54.840 0.200 0.000 0.814 173 L CB 1.062 43.271 42.059 0.250 0.000 1.217 173 L HN 0.446 nan 8.230 nan 0.000 0.420 174 Y N 5.234 125.539 120.300 0.007 0.000 2.335 174 Y HA 0.666 5.216 4.550 -0.001 0.000 0.339 174 Y C -1.115 174.831 175.900 0.076 0.000 0.987 174 Y CA -0.692 57.424 58.100 0.025 0.000 1.140 174 Y CB 1.366 39.820 38.460 -0.009 0.000 1.173 174 Y HN 0.385 nan 8.280 nan 0.000 0.486 175 V N 6.763 126.417 119.914 -0.433 0.000 2.409 175 V HA 0.241 4.361 4.120 -0.001 0.000 0.291 175 V C -0.884 174.921 176.094 -0.481 0.000 1.020 175 V CA -0.862 61.266 62.300 -0.287 0.000 0.848 175 V CB 1.542 33.340 31.823 -0.042 0.000 0.990 175 V HN 0.724 nan 8.190 nan 0.000 0.430 176 D N 4.773 124.996 120.400 -0.295 0.000 2.441 176 D HA 0.367 5.006 4.640 -0.001 0.000 0.231 176 D C 0.327 176.714 176.300 0.145 0.000 1.073 176 D CA -0.267 53.679 54.000 -0.091 0.000 0.850 176 D CB 1.779 42.667 40.800 0.147 0.000 1.062 176 D HN 0.452 nan 8.370 nan 0.000 0.524 177 L N 2.610 123.930 121.223 0.161 0.000 2.700 177 L HA 0.151 4.490 4.340 -0.001 0.000 0.234 177 L C 1.236 178.291 176.870 0.308 0.000 1.156 177 L CA -0.273 54.737 54.840 0.283 0.000 0.946 177 L CB 0.080 42.305 42.059 0.276 0.000 1.216 177 L HN 0.365 nan 8.230 nan 0.000 0.493 178 D N 0.726 121.296 120.400 0.283 0.000 2.362 178 D HA -0.085 4.554 4.640 -0.001 0.000 0.238 178 D C 1.070 177.564 176.300 0.324 0.000 1.212 178 D CA -0.093 54.081 54.000 0.290 0.000 0.902 178 D CB 1.718 42.695 40.800 0.295 0.000 1.180 178 D HN -0.014 nan 8.370 nan 0.000 0.445 179 L N 2.911 124.265 121.223 0.217 0.000 2.141 179 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 179 L C 0.381 177.272 176.870 0.035 0.000 1.094 179 L CA 1.643 56.433 54.840 -0.082 0.000 0.763 179 L CB -0.457 41.456 42.059 -0.244 0.000 0.908 179 L HN 0.396 nan 8.230 nan 0.000 0.437 180 H N -1.302 118.013 119.070 0.408 0.000 2.482 180 H HA 0.243 4.798 4.556 -0.001 0.000 0.344 180 H C -0.291 175.247 175.328 0.351 0.000 1.151 180 H CA -0.419 55.884 56.048 0.426 0.000 1.300 180 H CB 0.310 30.296 29.762 0.374 0.000 1.494 180 H HN 0.161 nan 8.280 nan 0.000 0.542 181 H N 1.252 120.362 119.070 0.067 0.000 2.964 181 H HA 0.014 4.569 4.556 -0.001 0.000 0.328 181 H C 0.478 175.667 175.328 -0.232 0.000 1.030 181 H CA -0.277 55.543 56.048 -0.380 0.000 1.445 181 H CB 0.520 29.878 29.762 -0.673 0.000 1.449 181 H HN 0.943 nan 8.280 nan 0.000 0.581 182 G N 4.706 113.303 108.800 -0.338 0.000 3.316 182 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.255 182 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.255 182 G C 0.933 175.443 174.900 -0.650 0.000 0.880 182 G CA -0.026 44.839 45.100 -0.392 0.000 1.956 182 G HN 0.833 nan 8.290 nan 0.000 0.634 183 D N 1.030 120.852 120.400 -0.963 0.000 2.117 183 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 183 D C 2.218 178.345 176.300 -0.289 0.000 0.987 183 D CA 1.289 54.874 54.000 -0.692 0.000 0.829 183 D CB -0.796 39.743 40.800 -0.436 0.000 0.961 183 D HN 0.265 nan 8.370 nan 0.000 0.460 184 G N 0.739 109.413 108.800 -0.211 0.000 2.446 184 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 184 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 184 G C 1.900 176.730 174.900 -0.116 0.000 1.168 184 G CA 1.618 46.677 45.100 -0.070 0.000 0.771 184 G HN 0.324 nan 8.290 nan 0.000 0.551 185 V N 0.712 120.532 119.914 -0.157 0.000 2.307 185 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 185 V C 2.556 178.607 176.094 -0.072 0.000 1.045 185 V CA 2.183 64.351 62.300 -0.220 0.000 1.024 185 V CB -0.489 31.027 31.823 -0.510 0.000 0.651 185 V HN 0.581 nan 8.190 nan 0.000 0.449 186 E N 0.230 120.406 120.200 -0.040 0.000 2.097 186 E HA -0.326 4.024 4.350 -0.001 0.000 0.196 186 E C 1.865 178.474 176.600 0.014 0.000 1.000 186 E CA 1.986 58.414 56.400 0.047 0.000 0.804 186 E CB -0.146 29.591 29.700 0.063 0.000 0.740 186 E HN 0.662 nan 8.360 nan 0.000 0.454 187 D N -0.246 120.130 120.400 -0.040 0.000 2.087 187 D HA -0.162 4.477 4.640 -0.001 0.000 0.192 187 D C 1.882 178.156 176.300 -0.044 0.000 0.993 187 D CA 1.973 55.958 54.000 -0.026 0.000 0.828 187 D CB -0.271 40.526 40.800 -0.005 0.000 0.968 187 D HN 0.323 nan 8.370 nan 0.000 0.448 188 A N -0.584 122.136 122.820 -0.167 0.000 1.997 188 A HA -0.173 4.146 4.320 -0.001 0.000 0.221 188 A C 1.427 178.650 177.584 -0.603 0.000 1.172 188 A CA 1.328 53.106 52.037 -0.431 0.000 0.645 188 A CB -0.696 17.654 19.000 -1.085 0.000 0.813 188 A HN 0.369 nan 8.150 nan 0.000 0.454 189 F N -0.497 119.443 119.950 -0.017 0.000 2.735 189 F HA 0.137 4.663 4.527 -0.001 0.000 0.304 189 F C 1.956 177.758 175.800 0.003 0.000 1.119 189 F CA 0.314 58.320 58.000 0.009 0.000 1.280 189 F CB 0.193 39.177 39.000 -0.027 0.000 0.994 189 F HN 0.211 nan 8.300 nan 0.000 0.520 190 S N -0.641 115.092 115.700 0.055 0.000 2.469 190 S HA -0.163 4.306 4.470 -0.001 0.000 0.238 190 S C 1.258 175.698 174.600 -0.267 0.000 0.998 190 S CA 1.086 59.208 58.200 -0.129 0.000 0.957 190 S CB -0.652 62.374 63.200 -0.289 0.000 0.764 190 S HN 0.347 nan 8.310 nan 0.000 0.514 191 F N 1.934 121.923 119.950 0.065 0.000 2.695 191 F HA 0.350 4.877 4.527 -0.001 0.000 0.303 191 F C 0.811 176.634 175.800 0.038 0.000 1.091 191 F CA -0.253 57.772 58.000 0.042 0.000 1.300 191 F CB 0.135 39.151 39.000 0.026 0.000 1.071 191 F HN 0.056 nan 8.300 nan 0.000 0.578 192 T N -0.747 113.927 114.554 0.200 0.000 2.902 192 T HA 0.254 4.604 4.350 -0.001 0.000 0.283 192 T C 1.026 175.700 174.700 -0.045 0.000 1.009 192 T CA -0.277 61.899 62.100 0.127 0.000 1.051 192 T CB 1.665 70.680 68.868 0.247 0.000 0.999 192 T HN 0.125 nan 8.240 nan 0.000 0.474 193 S N 0.566 116.138 115.700 -0.214 0.000 2.559 193 S HA 0.157 4.626 4.470 -0.001 0.000 0.226 193 S C 1.337 175.829 174.600 -0.179 0.000 1.000 193 S CA -0.473 57.301 58.200 -0.709 0.000 0.948 193 S CB 0.081 62.698 63.200 -0.972 0.000 0.870 193 S HN 0.383 nan 8.310 nan 0.000 0.497 194 K N 1.271 121.675 120.400 0.006 0.000 2.361 194 K HA 0.307 4.627 4.320 -0.001 0.000 0.196 194 K C -0.148 176.585 176.600 0.221 0.000 1.039 194 K CA 0.334 56.695 56.287 0.122 0.000 1.001 194 K CB 0.424 32.962 32.500 0.062 0.000 0.795 194 K HN 0.318 nan 8.250 nan 0.000 0.495 195 V N 2.097 122.071 119.914 0.100 0.000 2.443 195 V HA 0.338 4.457 4.120 -0.001 0.000 0.293 195 V C -0.568 175.466 176.094 -0.100 0.000 1.021 195 V CA -0.673 61.585 62.300 -0.070 0.000 0.848 195 V CB 1.854 33.309 31.823 -0.613 0.000 0.998 195 V HN 0.095 nan 8.190 nan 0.000 0.424 196 M N 5.111 124.540 119.600 -0.285 0.000 2.268 196 M HA 0.608 5.088 4.480 -0.001 0.000 0.344 196 M C -0.072 176.153 176.300 -0.124 0.000 1.106 196 M CA -0.168 54.900 55.300 -0.386 0.000 1.010 196 M CB 1.736 33.690 32.600 -1.077 0.000 1.649 196 M HN 0.796 nan 8.290 nan 0.000 0.443 197 T N 2.214 116.777 114.554 0.015 0.000 2.794 197 T HA 0.675 5.025 4.350 -0.001 0.000 0.280 197 T C -0.691 174.094 174.700 0.142 0.000 0.987 197 T CA -0.789 61.422 62.100 0.185 0.000 0.993 197 T CB 1.215 70.240 68.868 0.261 0.000 0.939 197 T HN 0.446 nan 8.240 nan 0.000 0.449 198 V N 2.878 122.880 119.914 0.147 0.000 2.444 198 V HA 0.705 4.825 4.120 -0.001 0.000 0.294 198 V C -0.132 176.047 176.094 0.141 0.000 1.022 198 V CA -0.697 61.666 62.300 0.106 0.000 0.850 198 V CB 1.636 33.496 31.823 0.063 0.000 0.992 198 V HN 1.069 nan 8.190 nan 0.000 0.426 199 S N 5.281 121.108 115.700 0.212 0.000 2.594 199 S HA 0.793 5.262 4.470 -0.001 0.000 0.296 199 S C -1.230 173.528 174.600 0.263 0.000 1.124 199 S CA -0.439 57.963 58.200 0.337 0.000 1.011 199 S CB 1.065 64.609 63.200 0.574 0.000 1.016 199 S HN 0.472 nan 8.310 nan 0.000 0.485 200 L N 7.334 128.684 121.223 0.213 0.000 2.296 200 L HA 0.684 5.023 4.340 -0.001 0.000 0.286 200 L C 0.231 177.254 176.870 0.255 0.000 1.023 200 L CA -0.050 54.816 54.840 0.044 0.000 0.812 200 L CB 1.257 43.324 42.059 0.012 0.000 1.223 200 L HN 0.815 nan 8.230 nan 0.000 0.421 201 H N 1.273 120.550 119.070 0.345 0.000 2.967 201 H HA 0.315 4.870 4.556 -0.001 0.000 0.318 201 H C -1.344 174.226 175.328 0.404 0.000 1.375 201 H CA -1.176 55.093 56.048 0.369 0.000 1.132 201 H CB 1.386 31.354 29.762 0.343 0.000 1.848 201 H HN 0.399 nan 8.280 nan 0.000 0.524 202 K N 1.026 121.615 120.400 0.314 0.000 2.322 202 K HA 0.297 4.616 4.320 -0.001 0.000 0.283 202 K C -1.538 175.298 176.600 0.394 0.000 1.042 202 K CA -0.343 56.047 56.287 0.172 0.000 0.958 202 K CB 0.449 32.611 32.500 -0.563 0.000 0.984 202 K HN 0.427 nan 8.250 nan 0.000 0.473 203 F N 3.494 123.544 119.950 0.165 0.000 2.553 203 F HA 0.346 4.872 4.527 -0.001 0.000 0.335 203 F C -1.149 174.706 175.800 0.091 0.000 1.148 203 F CA -0.217 57.893 58.000 0.184 0.000 0.963 203 F CB 1.676 40.763 39.000 0.145 0.000 1.217 203 F HN 0.490 nan 8.300 nan 0.000 0.441 204 S N 6.679 122.183 115.700 -0.327 0.000 2.563 204 S HA 0.490 4.960 4.470 -0.001 0.000 0.279 204 S C -3.027 171.439 174.600 -0.222 0.000 1.155 204 S CA -1.176 56.890 58.200 -0.223 0.000 0.928 204 S CB 1.525 64.674 63.200 -0.085 0.000 1.107 204 S HN 0.357 nan 8.310 nan 0.000 0.462 205 P HA 0.265 nan 4.420 nan 0.000 0.258 205 P C 0.912 178.191 177.300 -0.035 0.000 1.172 205 P CA 1.668 64.687 63.100 -0.134 0.000 0.762 205 P CB 0.252 31.904 31.700 -0.080 0.000 0.764 206 G N 2.475 111.265 108.800 -0.017 0.000 2.232 206 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.226 206 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.226 206 G C -0.138 174.828 174.900 0.109 0.000 0.996 206 G CA -0.613 44.512 45.100 0.042 0.000 0.626 206 G HN 0.506 nan 8.290 nan 0.000 0.509 207 F N 2.266 122.192 119.950 -0.041 0.000 2.411 207 F HA 0.706 5.232 4.527 -0.001 0.000 0.355 207 F C 0.511 176.359 175.800 0.080 0.000 1.117 207 F CA -1.956 56.062 58.000 0.030 0.000 1.139 207 F CB 0.394 39.390 39.000 -0.006 0.000 1.120 207 F HN 0.133 nan 8.300 nan 0.000 0.493 208 F N 9.193 128.806 119.950 -0.561 0.000 2.629 208 F HA 0.161 4.688 4.527 -0.001 0.000 0.377 208 F C -1.375 174.321 175.800 -0.173 0.000 1.101 208 F CA -1.284 56.504 58.000 -0.352 0.000 1.301 208 F CB 0.697 39.452 39.000 -0.409 0.000 1.062 208 F HN 0.414 nan 8.300 nan 0.000 0.583 209 P HA 0.191 nan 4.420 nan 0.000 0.257 209 P C 0.688 177.712 177.300 -0.461 0.000 1.241 209 P CA 1.198 63.611 63.100 -1.145 0.000 0.816 209 P CB 0.661 31.663 31.700 -1.163 0.000 1.150 210 G N -0.172 108.504 108.800 -0.206 0.000 2.195 210 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.224 210 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.224 210 G C 0.395 175.292 174.900 -0.006 0.000 0.990 210 G CA 0.374 45.390 45.100 -0.140 0.000 0.639 210 G HN 0.596 nan 8.290 nan 0.000 0.514 211 T N -2.493 112.099 114.554 0.063 0.000 2.889 211 T HA 0.695 5.044 4.350 -0.001 0.000 0.278 211 T C 1.344 176.039 174.700 -0.008 0.000 0.995 211 T CA 0.380 62.561 62.100 0.134 0.000 0.966 211 T CB 1.689 70.631 68.868 0.125 0.000 1.237 211 T HN 2.088 nan 8.240 nan 0.000 0.591 212 G N 0.481 109.029 108.800 -0.421 0.000 2.203 212 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.231 212 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.231 212 G C -0.413 174.210 174.900 -0.462 0.000 1.058 212 G CA -0.057 44.541 45.100 -0.838 0.000 0.781 212 G HN 0.996 nan 8.290 nan 0.000 0.496 213 D N -0.772 119.244 120.400 -0.640 0.000 2.329 213 D HA 0.398 5.037 4.640 -0.001 0.000 0.246 213 D C 1.581 177.556 176.300 -0.542 0.000 1.111 213 D CA 0.059 53.456 54.000 -1.006 0.000 0.941 213 D CB 1.655 41.988 40.800 -0.778 0.000 1.169 213 D HN 0.258 nan 8.370 nan 0.000 0.441 214 V N 2.525 122.112 119.914 -0.545 0.000 2.688 214 V HA -0.225 3.895 4.120 -0.001 0.000 0.256 214 V C 1.816 177.660 176.094 -0.417 0.000 1.084 214 V CA 2.798 64.834 62.300 -0.441 0.000 1.103 214 V CB -0.495 31.013 31.823 -0.525 0.000 0.688 214 V HN 0.648 nan 8.190 nan 0.000 0.480 215 S N -1.376 114.077 115.700 -0.410 0.000 2.527 215 S HA 0.029 4.498 4.470 -0.001 0.000 0.222 215 S C 0.555 175.106 174.600 -0.082 0.000 0.985 215 S CA 0.041 58.115 58.200 -0.209 0.000 0.921 215 S CB -0.276 62.825 63.200 -0.164 0.000 0.772 215 S HN 0.635 nan 8.310 nan 0.000 0.529 216 D N 2.530 122.853 120.400 -0.128 0.000 2.336 216 D HA 0.274 4.914 4.640 -0.001 0.000 0.249 216 D C 0.769 177.041 176.300 -0.047 0.000 1.213 216 D CA 0.046 53.996 54.000 -0.084 0.000 0.870 216 D CB 1.686 42.427 40.800 -0.098 0.000 1.076 216 D HN 0.302 nan 8.370 nan 0.000 0.483 217 V N -0.110 119.775 119.914 -0.049 0.000 3.252 217 V HA 0.565 4.685 4.120 -0.001 0.000 0.320 217 V C 0.633 176.682 176.094 -0.076 0.000 1.459 217 V CA 0.278 62.556 62.300 -0.036 0.000 1.095 217 V CB 0.070 31.884 31.823 -0.014 0.000 0.997 217 V HN 0.681 nan 8.190 nan 0.000 0.469 218 G N 0.548 109.286 108.800 -0.103 0.000 2.612 218 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 218 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 218 G C -1.249 173.508 174.900 -0.237 0.000 1.274 218 G CA -0.381 44.631 45.100 -0.147 0.000 0.849 218 G HN 0.547 nan 8.290 nan 0.000 0.595 219 L N 0.744 121.736 121.223 -0.385 0.000 2.323 219 L HA 0.770 5.109 4.340 -0.001 0.000 0.265 219 L C 1.612 178.383 176.870 -0.165 0.000 1.012 219 L CA -0.132 54.473 54.840 -0.391 0.000 0.820 219 L CB 1.331 42.960 42.059 -0.717 0.000 1.334 219 L HN 2.322 nan 8.230 nan 0.000 0.427 220 G N 0.949 109.793 108.800 0.075 0.000 2.672 220 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.324 220 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.324 220 G C 0.798 175.783 174.900 0.143 0.000 1.286 220 G CA 0.935 46.162 45.100 0.211 0.000 1.004 220 G HN 0.841 nan 8.290 nan 0.000 0.548 221 K N 1.288 121.794 120.400 0.176 0.000 2.280 221 K HA 0.046 4.365 4.320 -0.001 0.000 0.202 221 K C 2.358 179.001 176.600 0.072 0.000 1.047 221 K CA 1.742 58.095 56.287 0.109 0.000 0.942 221 K CB -0.727 31.822 32.500 0.081 0.000 0.739 221 K HN 0.651 nan 8.250 nan 0.000 0.457 222 G N 0.809 109.660 108.800 0.084 0.000 2.985 222 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.209 222 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.209 222 G C 0.192 175.198 174.900 0.176 0.000 1.165 222 G CA -0.455 44.687 45.100 0.069 0.000 0.776 222 G HN 0.215 nan 8.290 nan 0.000 0.541 223 R N -0.253 120.299 120.500 0.085 0.000 2.502 223 R HA 0.084 4.423 4.340 -0.001 0.000 0.292 223 R C -0.101 176.208 176.300 0.015 0.000 0.998 223 R CA 0.291 56.322 56.100 -0.116 0.000 1.056 223 R CB -0.331 29.799 30.300 -0.285 0.000 0.939 223 R HN 0.482 nan 8.270 nan 0.000 0.411 224 Y N 1.114 121.452 120.300 0.063 0.000 4.928 224 Y HA -0.322 4.227 4.550 -0.001 0.000 0.272 224 Y C -0.207 175.545 175.900 -0.246 0.000 0.889 224 Y CA 0.461 58.503 58.100 -0.097 0.000 1.783 224 Y CB -1.752 36.618 38.460 -0.150 0.000 1.218 224 Y HN 0.678 nan 8.280 nan 0.000 0.500 225 Y N 0.036 120.373 120.300 0.061 0.000 2.571 225 Y HA 0.483 5.033 4.550 -0.001 0.000 0.275 225 Y C 0.504 176.367 175.900 -0.062 0.000 1.179 225 Y CA 0.201 58.284 58.100 -0.029 0.000 1.242 225 Y CB 1.033 39.484 38.460 -0.015 0.000 1.126 225 Y HN -0.082 nan 8.280 nan 0.000 0.524 226 S N 0.202 115.937 115.700 0.057 0.000 2.594 226 S HA 0.655 5.124 4.470 -0.001 0.000 0.296 226 S C -0.925 173.697 174.600 0.037 0.000 1.124 226 S CA -0.652 57.581 58.200 0.055 0.000 1.011 226 S CB 1.780 65.014 63.200 0.056 0.000 1.016 226 S HN -0.144 nan 8.310 nan 0.000 0.485 227 V N 4.504 124.447 119.914 0.047 0.000 2.540 227 V HA 0.570 4.689 4.120 -0.001 0.000 0.302 227 V C -0.632 175.500 176.094 0.063 0.000 1.035 227 V CA -0.837 61.482 62.300 0.031 0.000 0.873 227 V CB 1.927 33.752 31.823 0.005 0.000 0.992 227 V HN 0.785 nan 8.190 nan 0.000 0.428 228 N N 2.713 121.420 118.700 0.012 0.000 2.296 228 N HA 0.544 5.284 4.740 -0.001 0.000 0.294 228 N C -1.242 174.188 175.510 -0.133 0.000 1.033 228 N CA -0.322 52.735 53.050 0.012 0.000 0.839 228 N CB 2.690 41.161 38.487 -0.026 0.000 1.395 228 N HN 0.377 nan 8.380 nan 0.000 0.479 229 V N 3.730 123.512 119.914 -0.219 0.000 2.266 229 V HA 0.307 4.427 4.120 -0.001 0.000 0.271 229 V C -2.135 173.705 176.094 -0.424 0.000 1.032 229 V CA -1.542 60.586 62.300 -0.286 0.000 0.806 229 V CB 1.198 32.878 31.823 -0.238 0.000 1.052 229 V HN 0.477 nan 8.190 nan 0.000 0.449 230 P HA 0.393 nan 4.420 nan 0.000 0.276 230 P C -0.649 176.590 177.300 -0.102 0.000 1.243 230 P CA 0.187 63.149 63.100 -0.230 0.000 0.768 230 P CB 1.416 32.929 31.700 -0.312 0.000 0.856 231 I N 2.532 123.118 120.570 0.027 0.000 2.785 231 I HA 0.304 4.473 4.170 -0.001 0.000 0.302 231 I C 0.414 176.610 176.117 0.133 0.000 1.069 231 I CA -1.117 60.194 61.300 0.019 0.000 1.045 231 I CB 2.255 40.213 38.000 -0.070 0.000 1.236 231 I HN 0.168 nan 8.210 nan 0.000 0.429 232 Q N 2.380 122.197 119.800 0.029 0.000 2.180 232 Q HA 0.338 4.677 4.340 -0.001 0.000 0.241 232 Q C -0.944 175.101 176.000 0.075 0.000 0.970 232 Q CA -0.745 55.091 55.803 0.054 0.000 0.919 232 Q CB 0.919 29.658 28.738 0.001 0.000 1.222 232 Q HN 0.399 nan 8.270 nan 0.000 0.482 233 D N -0.210 120.238 120.400 0.080 0.000 2.390 233 D HA 0.163 4.803 4.640 -0.001 0.000 0.236 233 D C 0.965 177.288 176.300 0.038 0.000 1.189 233 D CA 1.540 55.604 54.000 0.107 0.000 0.887 233 D CB 0.368 41.191 40.800 0.038 0.000 1.198 233 D HN 0.745 nan 8.370 nan 0.000 0.444 234 G N 0.756 109.592 108.800 0.060 0.000 2.162 234 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 234 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 234 G C 0.566 175.430 174.900 -0.059 0.000 0.976 234 G CA 0.198 45.300 45.100 0.003 0.000 0.655 234 G HN 0.562 nan 8.290 nan 0.000 0.533 235 I N 0.683 121.155 120.570 -0.164 0.000 2.692 235 I HA 0.352 4.522 4.170 -0.001 0.000 0.284 235 I C 0.674 176.714 176.117 -0.128 0.000 1.159 235 I CA 0.037 61.215 61.300 -0.204 0.000 1.423 235 I CB 0.479 38.247 38.000 -0.387 0.000 1.380 235 I HN 0.342 nan 8.210 nan 0.000 0.580 236 Q N 4.442 124.201 119.800 -0.069 0.000 2.418 236 Q HA 0.198 4.538 4.340 -0.001 0.000 0.276 236 Q C 0.304 176.299 176.000 -0.008 0.000 1.081 236 Q CA -0.919 54.857 55.803 -0.046 0.000 0.864 236 Q CB 1.296 30.014 28.738 -0.034 0.000 1.384 236 Q HN 0.604 nan 8.270 nan 0.000 0.467 237 D N 1.180 121.567 120.400 -0.021 0.000 2.204 237 D HA -0.287 4.352 4.640 -0.001 0.000 0.189 237 D C 1.458 177.815 176.300 0.094 0.000 1.006 237 D CA 1.945 55.953 54.000 0.014 0.000 0.855 237 D CB 0.064 40.850 40.800 -0.023 0.000 0.946 237 D HN 0.639 nan 8.370 nan 0.000 0.448 238 E N 0.612 120.846 120.200 0.057 0.000 2.023 238 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 238 E C 2.071 178.728 176.600 0.096 0.000 1.003 238 E CA 1.362 57.809 56.400 0.079 0.000 0.809 238 E CB 0.018 29.739 29.700 0.034 0.000 0.755 238 E HN 0.114 nan 8.360 nan 0.000 0.449 239 K N -0.610 119.819 120.400 0.047 0.000 2.097 239 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 239 K C 2.203 178.805 176.600 0.002 0.000 1.049 239 K CA 1.455 57.744 56.287 0.004 0.000 0.933 239 K CB -0.314 32.166 32.500 -0.033 0.000 0.717 239 K HN 0.221 nan 8.250 nan 0.000 0.442 240 Y N 0.190 120.444 120.300 -0.076 0.000 2.181 240 Y HA -0.298 4.252 4.550 -0.001 0.000 0.288 240 Y C 2.099 177.971 175.900 -0.046 0.000 1.146 240 Y CA 1.996 60.042 58.100 -0.090 0.000 1.164 240 Y CB -0.506 37.902 38.460 -0.086 0.000 0.982 240 Y HN 0.199 nan 8.280 nan 0.000 0.515 241 Y N 0.732 121.116 120.300 0.139 0.000 2.224 241 Y HA -0.273 4.276 4.550 -0.001 0.000 0.289 241 Y C 2.424 178.266 175.900 -0.097 0.000 1.146 241 Y CA 2.017 60.141 58.100 0.039 0.000 1.182 241 Y CB -0.357 38.123 38.460 0.033 0.000 0.983 241 Y HN 0.222 nan 8.280 nan 0.000 0.524 242 Q N 0.231 119.948 119.800 -0.138 0.000 2.061 242 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 242 Q C 2.270 178.081 176.000 -0.316 0.000 0.984 242 Q CA 2.420 58.090 55.803 -0.223 0.000 0.846 242 Q CB -0.251 28.434 28.738 -0.089 0.000 0.902 242 Q HN 0.580 nan 8.270 nan 0.000 0.421 243 I N -0.183 120.209 120.570 -0.296 0.000 2.142 243 I HA -0.341 3.828 4.170 -0.001 0.000 0.240 243 I C 2.703 178.595 176.117 -0.376 0.000 1.078 243 I CA 0.754 61.861 61.300 -0.321 0.000 1.343 243 I CB -0.456 37.324 38.000 -0.367 0.000 1.046 243 I HN 0.397 nan 8.210 nan 0.000 0.405 244 C N 0.971 119.990 119.300 -0.468 0.000 2.413 244 C HA -0.205 4.254 4.460 -0.001 0.000 0.276 244 C C 2.868 177.581 174.990 -0.462 0.000 1.236 244 C CA 1.565 60.335 59.018 -0.413 0.000 1.735 244 C CB -0.977 26.568 27.740 -0.324 0.000 2.031 244 C HN 0.511 nan 8.230 nan 0.000 0.474 245 E N -0.244 119.503 120.200 -0.755 0.000 2.051 245 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 245 E C 2.335 178.623 176.600 -0.519 0.000 0.991 245 E CA 1.403 57.238 56.400 -0.942 0.000 0.799 245 E CB -0.334 28.629 29.700 -1.228 0.000 0.748 245 E HN 0.666 nan 8.360 nan 0.000 0.449 246 S N -0.295 115.183 115.700 -0.370 0.000 2.359 246 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 246 S C 2.061 176.587 174.600 -0.123 0.000 1.035 246 S CA 1.496 59.576 58.200 -0.200 0.000 1.018 246 S CB -0.215 62.881 63.200 -0.173 0.000 0.876 246 S HN 0.191 nan 8.310 nan 0.000 0.448 247 V N 1.840 121.670 119.914 -0.140 0.000 2.379 247 V HA -0.058 4.061 4.120 -0.001 0.000 0.245 247 V C 2.407 178.516 176.094 0.025 0.000 1.044 247 V CA 1.617 63.877 62.300 -0.066 0.000 1.036 247 V CB -0.620 31.148 31.823 -0.092 0.000 0.664 247 V HN 0.475 nan 8.190 nan 0.000 0.453 248 L N -0.065 121.182 121.223 0.039 0.000 2.141 248 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 248 L C 2.551 179.694 176.870 0.455 0.000 1.094 248 L CA 1.718 56.728 54.840 0.284 0.000 0.763 248 L CB -0.556 41.687 42.059 0.306 0.000 0.908 248 L HN 0.358 nan 8.230 nan 0.000 0.437 249 K N 0.151 120.728 120.400 0.294 0.000 2.026 249 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 249 K C 2.033 178.795 176.600 0.270 0.000 1.048 249 K CA 1.296 57.803 56.287 0.367 0.000 0.929 249 K CB 0.113 32.737 32.500 0.207 0.000 0.713 249 K HN 0.145 nan 8.250 nan 0.000 0.439 250 E N 0.507 120.797 120.200 0.150 0.000 2.051 250 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 250 E C 2.187 178.848 176.600 0.101 0.000 0.991 250 E CA 1.136 57.592 56.400 0.093 0.000 0.799 250 E CB -0.358 29.363 29.700 0.035 0.000 0.748 250 E HN 0.170 nan 8.360 nan 0.000 0.449 251 V N 1.013 121.004 119.914 0.127 0.000 2.295 251 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 251 V C 2.251 178.427 176.094 0.136 0.000 1.049 251 V CA 1.912 64.280 62.300 0.114 0.000 1.024 251 V CB -0.702 31.196 31.823 0.124 0.000 0.648 251 V HN 0.216 nan 8.190 nan 0.000 0.447 252 Y N 0.774 121.090 120.300 0.027 0.000 2.081 252 Y HA -0.353 4.196 4.550 -0.001 0.000 0.280 252 Y C 2.787 178.619 175.900 -0.113 0.000 1.163 252 Y CA 2.447 60.432 58.100 -0.190 0.000 1.135 252 Y CB -0.456 37.828 38.460 -0.295 0.000 0.970 252 Y HN 0.279 nan 8.280 nan 0.000 0.498 253 Q N -0.502 119.305 119.800 0.013 0.000 2.061 253 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 253 Q C 2.282 178.224 176.000 -0.097 0.000 0.984 253 Q CA 1.897 57.667 55.803 -0.054 0.000 0.846 253 Q CB -0.374 28.400 28.738 0.059 0.000 0.902 253 Q HN 0.597 nan 8.270 nan 0.000 0.421 254 A N -0.752 122.050 122.820 -0.031 0.000 1.935 254 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 254 A C 1.617 179.223 177.584 0.036 0.000 1.178 254 A CA 0.719 52.750 52.037 -0.010 0.000 0.640 254 A CB -0.390 18.608 19.000 -0.003 0.000 0.825 254 A HN 0.545 nan 8.150 nan 0.000 0.447 255 F N 0.264 120.127 119.950 -0.146 0.000 2.582 255 F HA 0.202 4.728 4.527 -0.001 0.000 0.290 255 F C 0.762 176.447 175.800 -0.192 0.000 1.115 255 F CA 0.365 58.298 58.000 -0.112 0.000 1.445 255 F CB -0.165 38.795 39.000 -0.066 0.000 1.126 255 F HN 0.441 nan 8.300 nan 0.000 0.574 256 N N 1.733 120.185 118.700 -0.414 0.000 2.650 256 N HA -0.146 4.593 4.740 -0.001 0.000 0.272 256 N C -2.559 172.610 175.510 -0.568 0.000 1.058 256 N CA -0.084 52.581 53.050 -0.642 0.000 0.765 256 N CB -0.505 37.693 38.487 -0.482 0.000 0.902 256 N HN 0.091 nan 8.380 nan 0.000 0.551 257 P HA 0.033 nan 4.420 nan 0.000 0.269 257 P C -0.081 177.118 177.300 -0.168 0.000 1.215 257 P CA -0.079 62.880 63.100 -0.235 0.000 0.780 257 P CB 0.813 32.540 31.700 0.045 0.000 0.898 258 K N -0.066 120.280 120.400 -0.090 0.000 2.360 258 K HA 0.439 4.758 4.320 -0.001 0.000 0.196 258 K C 0.566 177.095 176.600 -0.118 0.000 1.049 258 K CA 0.049 56.341 56.287 0.008 0.000 1.049 258 K CB 0.649 33.248 32.500 0.166 0.000 0.881 258 K HN 0.624 nan 8.250 nan 0.000 0.542 259 A N 0.202 122.896 122.820 -0.210 0.000 2.604 259 A HA 0.636 4.956 4.320 -0.001 0.000 0.295 259 A C -1.421 176.087 177.584 -0.128 0.000 1.067 259 A CA -0.593 51.195 52.037 -0.415 0.000 0.683 259 A CB 1.603 20.016 19.000 -0.977 0.000 1.281 259 A HN -0.145 nan 8.150 nan 0.000 0.407 260 V N 0.864 120.730 119.914 -0.081 0.000 2.709 260 V HA 0.594 4.713 4.120 -0.001 0.000 0.308 260 V C -0.714 175.390 176.094 0.018 0.000 1.062 260 V CA -0.620 61.710 62.300 0.049 0.000 0.901 260 V CB 1.838 33.769 31.823 0.180 0.000 1.003 260 V HN 0.784 nan 8.190 nan 0.000 0.425 261 V N 5.544 125.497 119.914 0.065 0.000 2.384 261 V HA 0.519 4.638 4.120 -0.001 0.000 0.287 261 V C -0.633 175.466 176.094 0.008 0.000 1.020 261 V CA -0.516 61.830 62.300 0.077 0.000 0.850 261 V CB 1.596 33.549 31.823 0.216 0.000 0.987 261 V HN 0.644 nan 8.190 nan 0.000 0.436 262 L N 4.861 126.057 121.223 -0.046 0.000 2.319 262 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 262 L C -0.310 176.497 176.870 -0.105 0.000 1.005 262 L CA 0.142 54.921 54.840 -0.102 0.000 0.828 262 L CB 1.600 43.628 42.059 -0.051 0.000 1.227 262 L HN 0.661 nan 8.230 nan 0.000 0.415 263 Q N 5.233 124.942 119.800 -0.151 0.000 2.278 263 Q HA 0.393 4.733 4.340 -0.001 0.000 0.257 263 Q C -1.183 174.818 176.000 0.002 0.000 0.928 263 Q CA -0.308 55.449 55.803 -0.077 0.000 0.932 263 Q CB 1.330 30.039 28.738 -0.048 0.000 1.221 263 Q HN 0.822 nan 8.270 nan 0.000 0.434 264 L N 3.585 124.840 121.223 0.053 0.000 2.999 264 L HA 0.356 4.696 4.340 -0.001 0.000 0.263 264 L C 0.766 177.840 176.870 0.341 0.000 1.320 264 L CA -0.731 54.228 54.840 0.199 0.000 0.913 264 L CB 0.955 43.179 42.059 0.275 0.000 1.296 264 L HN 0.645 nan 8.230 nan 0.000 0.546 265 G N 0.297 109.235 108.800 0.230 0.000 2.225 265 G HA2 0.192 4.151 3.960 -0.001 0.000 0.245 265 G HA3 0.192 4.151 3.960 -0.001 0.000 0.245 265 G C 0.889 175.943 174.900 0.258 0.000 1.249 265 G CA 0.305 45.568 45.100 0.271 0.000 0.919 265 G HN 0.560 nan 8.290 nan 0.000 0.486 266 A N 2.352 125.276 122.820 0.174 0.000 2.302 266 A HA 0.161 4.481 4.320 -0.001 0.000 0.219 266 A C 1.552 179.088 177.584 -0.080 0.000 1.243 266 A CA 0.729 52.726 52.037 -0.067 0.000 0.856 266 A CB 0.005 18.714 19.000 -0.485 0.000 0.893 266 A HN 0.646 nan 8.150 nan 0.000 0.491 267 D N -0.561 119.853 120.400 0.023 0.000 2.338 267 D HA -0.087 4.553 4.640 -0.001 0.000 0.239 267 D C 1.200 177.542 176.300 0.070 0.000 1.095 267 D CA 1.165 55.227 54.000 0.104 0.000 0.888 267 D CB -0.848 40.167 40.800 0.359 0.000 0.899 267 D HN 0.392 nan 8.370 nan 0.000 0.525 268 T N -2.758 111.822 114.554 0.044 0.000 3.014 268 T HA 0.156 4.505 4.350 -0.001 0.000 0.250 268 T C 0.968 175.709 174.700 0.068 0.000 1.060 268 T CA -0.439 61.705 62.100 0.074 0.000 1.040 268 T CB 0.137 69.099 68.868 0.157 0.000 0.971 268 T HN -0.046 nan 8.240 nan 0.000 0.497 269 I N 2.998 123.566 120.570 -0.002 0.000 2.556 269 I HA 0.411 4.580 4.170 -0.001 0.000 0.284 269 I C 1.190 177.290 176.117 -0.027 0.000 1.114 269 I CA -1.228 60.047 61.300 -0.042 0.000 1.418 269 I CB -0.311 37.628 38.000 -0.101 0.000 1.394 269 I HN 0.298 nan 8.210 nan 0.000 0.552 270 A N 4.670 127.472 122.820 -0.030 0.000 2.561 270 A HA 0.387 4.706 4.320 -0.001 0.000 0.234 270 A C 1.310 178.870 177.584 -0.040 0.000 1.055 270 A CA 0.737 52.760 52.037 -0.023 0.000 0.756 270 A CB -0.301 18.679 19.000 -0.034 0.000 0.986 270 A HN 1.409 nan 8.150 nan 0.000 0.505 271 G N 0.936 109.720 108.800 -0.027 0.000 2.213 271 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.226 271 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.226 271 G C 0.144 175.028 174.900 -0.026 0.000 0.992 271 G CA 0.312 45.388 45.100 -0.040 0.000 0.632 271 G HN 1.037 nan 8.290 nan 0.000 0.511 272 D N 1.795 122.193 120.400 -0.003 0.000 2.389 272 D HA 0.255 4.894 4.640 -0.001 0.000 0.247 272 D C -0.151 176.189 176.300 0.066 0.000 1.128 272 D CA -0.796 53.228 54.000 0.039 0.000 0.884 272 D CB 1.661 42.507 40.800 0.077 0.000 1.194 272 D HN 0.162 nan 8.370 nan 0.000 0.441 273 P HA -0.153 nan 4.420 nan 0.000 0.221 273 P C 1.507 178.860 177.300 0.088 0.000 1.145 273 P CA 0.928 64.072 63.100 0.073 0.000 0.795 273 P CB 0.149 31.892 31.700 0.071 0.000 0.775 274 M N -1.241 118.437 119.600 0.130 0.000 2.476 274 M HA -0.022 4.457 4.480 -0.001 0.000 0.262 274 M C 1.137 177.501 176.300 0.106 0.000 1.079 274 M CA 0.492 55.880 55.300 0.146 0.000 1.104 274 M CB -1.161 31.571 32.600 0.221 0.000 1.409 274 M HN -0.036 nan 8.290 nan 0.000 0.467 275 C N 1.895 121.242 119.300 0.077 0.000 3.409 275 C HA -0.210 4.249 4.460 -0.001 0.000 0.273 275 C C 1.451 176.465 174.990 0.041 0.000 1.375 275 C CA 0.568 59.618 59.018 0.052 0.000 2.175 275 C CB -1.817 25.949 27.740 0.042 0.000 1.410 275 C HN 0.669 nan 8.230 nan 0.000 0.550 276 S N -0.498 115.220 115.700 0.030 0.000 2.826 276 S HA 0.389 4.859 4.470 -0.001 0.000 0.193 276 S C 0.556 175.278 174.600 0.203 0.000 0.838 276 S CA 0.149 58.353 58.200 0.006 0.000 0.844 276 S CB -0.114 62.948 63.200 -0.229 0.000 0.816 276 S HN 0.647 nan 8.310 nan 0.000 0.626 277 F N 2.044 121.967 119.950 -0.046 0.000 2.390 277 F HA 0.304 4.830 4.527 -0.001 0.000 0.307 277 F C 0.971 176.749 175.800 -0.038 0.000 1.227 277 F CA -0.411 57.569 58.000 -0.033 0.000 1.179 277 F CB 0.376 39.363 39.000 -0.023 0.000 1.280 277 F HN 0.180 nan 8.300 nan 0.000 0.548 278 N N 1.449 120.225 118.700 0.126 0.000 2.642 278 N HA 0.154 4.894 4.740 -0.001 0.000 0.308 278 N C -0.999 174.501 175.510 -0.016 0.000 1.914 278 N CA -0.149 52.922 53.050 0.035 0.000 0.893 278 N CB 0.156 38.648 38.487 0.009 0.000 1.322 278 N HN 0.314 nan 8.380 nan 0.000 0.490 279 M N 0.112 119.698 119.600 -0.023 0.000 2.283 279 M HA 0.377 4.856 4.480 -0.001 0.000 0.314 279 M C 0.776 177.021 176.300 -0.092 0.000 1.153 279 M CA -0.290 54.953 55.300 -0.095 0.000 1.084 279 M CB 0.949 33.446 32.600 -0.172 0.000 1.468 279 M HN 0.314 nan 8.290 nan 0.000 0.474 280 T N -2.421 112.064 114.554 -0.115 0.000 2.924 280 T HA 0.514 4.863 4.350 -0.001 0.000 0.291 280 T C -2.418 172.192 174.700 -0.150 0.000 1.045 280 T CA -1.798 60.221 62.100 -0.135 0.000 1.015 280 T CB 2.041 70.821 68.868 -0.147 0.000 1.103 280 T HN 0.273 nan 8.240 nan 0.000 0.496 281 P HA -0.084 nan 4.420 nan 0.000 0.218 281 P C 1.671 178.894 177.300 -0.129 0.000 1.146 281 P CA 0.530 63.538 63.100 -0.155 0.000 0.813 281 P CB -0.077 31.468 31.700 -0.258 0.000 0.778 282 V N -0.203 119.528 119.914 -0.304 0.000 2.343 282 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 282 V C 2.591 178.686 176.094 0.003 0.000 1.051 282 V CA 2.522 64.740 62.300 -0.136 0.000 1.036 282 V CB -1.868 29.842 31.823 -0.188 0.000 0.654 282 V HN 0.179 nan 8.190 nan 0.000 0.451 283 G N 0.308 109.082 108.800 -0.043 0.000 2.421 283 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 283 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 283 G C 1.451 176.385 174.900 0.057 0.000 1.171 283 G CA 0.912 46.007 45.100 -0.009 0.000 0.775 283 G HN 0.385 nan 8.290 nan 0.000 0.543 284 I N 2.040 122.629 120.570 0.031 0.000 2.361 284 I HA -0.076 4.094 4.170 -0.001 0.000 0.251 284 I C 2.990 179.204 176.117 0.162 0.000 1.133 284 I CA 1.124 62.481 61.300 0.096 0.000 1.413 284 I CB -1.576 36.477 38.000 0.088 0.000 1.073 284 I HN 0.225 nan 8.210 nan 0.000 0.424 285 G N 1.161 110.076 108.800 0.191 0.000 2.440 285 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 285 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 285 G C 1.800 176.757 174.900 0.095 0.000 1.154 285 G CA 0.449 45.663 45.100 0.191 0.000 0.767 285 G HN 0.350 nan 8.290 nan 0.000 0.552 286 K N -0.362 120.064 120.400 0.043 0.000 2.097 286 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 286 K C 2.630 179.336 176.600 0.176 0.000 1.049 286 K CA 1.188 57.427 56.287 -0.081 0.000 0.933 286 K CB -0.379 31.803 32.500 -0.530 0.000 0.717 286 K HN 0.349 nan 8.250 nan 0.000 0.442 287 C N 0.767 120.248 119.300 0.303 0.000 2.432 287 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 287 C C 2.554 177.637 174.990 0.154 0.000 1.249 287 C CA 0.186 59.387 59.018 0.305 0.000 1.725 287 C CB -0.780 27.128 27.740 0.280 0.000 2.028 287 C HN 0.458 nan 8.230 nan 0.000 0.477 288 L N 1.782 123.072 121.223 0.112 0.000 1.989 288 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 288 L C 2.417 179.274 176.870 -0.023 0.000 1.071 288 L CA 1.945 56.808 54.840 0.039 0.000 0.749 288 L CB -0.843 41.253 42.059 0.061 0.000 0.890 288 L HN 0.285 nan 8.230 nan 0.000 0.431 289 K N -1.643 118.757 120.400 -0.000 0.000 2.063 289 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 289 K C 2.180 178.723 176.600 -0.094 0.000 1.048 289 K CA 2.043 58.305 56.287 -0.043 0.000 0.928 289 K CB -0.590 31.896 32.500 -0.023 0.000 0.713 289 K HN 0.384 nan 8.250 nan 0.000 0.442 290 Y N 1.489 121.690 120.300 -0.164 0.000 2.224 290 Y HA -0.163 4.386 4.550 -0.001 0.000 0.289 290 Y C 1.830 177.273 175.900 -0.761 0.000 1.146 290 Y CA 1.268 59.183 58.100 -0.308 0.000 1.182 290 Y CB 0.016 38.381 38.460 -0.159 0.000 0.983 290 Y HN -0.026 nan 8.280 nan 0.000 0.524 291 I N -0.787 119.406 120.570 -0.629 0.000 2.353 291 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 291 I C 2.074 177.825 176.117 -0.610 0.000 1.119 291 I CA 0.927 61.623 61.300 -1.008 0.000 1.417 291 I CB -0.328 37.405 38.000 -0.446 0.000 1.078 291 I HN 0.208 nan 8.210 nan 0.000 0.421 292 L N 0.669 121.692 121.223 -0.334 0.000 2.141 292 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 292 L C 2.512 179.274 176.870 -0.180 0.000 1.094 292 L CA 1.116 55.849 54.840 -0.179 0.000 0.763 292 L CB -0.576 41.412 42.059 -0.118 0.000 0.908 292 L HN 0.387 nan 8.230 nan 0.000 0.437 293 Q N -1.221 118.398 119.800 -0.301 0.000 2.541 293 Q HA -0.179 4.160 4.340 -0.001 0.000 0.215 293 Q C 1.527 177.439 176.000 -0.147 0.000 0.977 293 Q CA 0.983 56.645 55.803 -0.235 0.000 0.934 293 Q CB -0.358 28.204 28.738 -0.293 0.000 0.988 293 Q HN 0.382 nan 8.270 nan 0.000 0.521 294 W N 1.017 122.164 121.300 -0.255 0.000 2.678 294 W HA 0.135 4.795 4.660 -0.001 0.000 0.256 294 W C 0.242 176.701 176.519 -0.099 0.000 1.280 294 W CA 0.527 57.717 57.345 -0.259 0.000 1.345 294 W CB -0.112 29.178 29.460 -0.284 0.000 1.118 294 W HN 0.321 nan 8.180 nan 0.000 0.629 295 Q N -0.761 119.117 119.800 0.130 0.000 2.494 295 Q HA -0.203 4.136 4.340 -0.001 0.000 0.272 295 Q C -0.224 175.837 176.000 0.102 0.000 1.145 295 Q CA 0.874 56.728 55.803 0.086 0.000 0.943 295 Q CB -2.400 26.381 28.738 0.071 0.000 1.338 295 Q HN 0.309 nan 8.270 nan 0.000 0.492 296 L N -0.554 120.746 121.223 0.129 0.000 2.332 296 L HA 0.744 5.083 4.340 -0.001 0.000 0.269 296 L C 0.804 177.683 176.870 0.015 0.000 1.016 296 L CA -0.732 54.159 54.840 0.084 0.000 0.809 296 L CB 1.008 43.136 42.059 0.116 0.000 1.280 296 L HN 0.155 nan 8.230 nan 0.000 0.447 297 A N 0.757 123.532 122.820 -0.074 0.000 2.522 297 A HA 0.409 4.729 4.320 -0.001 0.000 0.256 297 A C -0.135 177.367 177.584 -0.137 0.000 1.086 297 A CA 0.279 52.240 52.037 -0.127 0.000 0.763 297 A CB -0.429 18.394 19.000 -0.295 0.000 1.024 297 A HN 0.638 nan 8.150 nan 0.000 0.502 298 T N 3.643 118.152 114.554 -0.075 0.000 2.840 298 T HA 0.434 4.783 4.350 -0.001 0.000 0.287 298 T C -0.820 173.832 174.700 -0.080 0.000 0.991 298 T CA -0.320 61.743 62.100 -0.061 0.000 0.964 298 T CB 1.042 69.892 68.868 -0.030 0.000 0.954 298 T HN 0.536 nan 8.240 nan 0.000 0.438 299 L N 5.665 126.840 121.223 -0.080 0.000 2.264 299 L HA 0.518 4.857 4.340 -0.001 0.000 0.287 299 L C -0.836 175.958 176.870 -0.127 0.000 1.039 299 L CA -0.814 53.969 54.840 -0.095 0.000 0.829 299 L CB 0.018 42.041 42.059 -0.059 0.000 1.211 299 L HN 0.521 nan 8.230 nan 0.000 0.427 300 I N 6.622 127.061 120.570 -0.219 0.000 2.342 300 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 300 I C 0.019 175.878 176.117 -0.430 0.000 1.010 300 I CA -0.198 60.902 61.300 -0.333 0.000 1.308 300 I CB 0.968 38.673 38.000 -0.491 0.000 1.400 300 I HN 0.545 nan 8.210 nan 0.000 0.488 301 L N 4.734 125.764 121.223 -0.322 0.000 2.323 301 L HA 0.691 5.031 4.340 -0.001 0.000 0.265 301 L C 0.894 177.593 176.870 -0.286 0.000 1.012 301 L CA -0.605 54.059 54.840 -0.293 0.000 0.820 301 L CB 2.067 44.033 42.059 -0.154 0.000 1.334 301 L HN 0.645 nan 8.230 nan 0.000 0.427 302 G N -0.649 107.934 108.800 -0.361 0.000 3.137 302 G HA2 0.717 4.676 3.960 -0.001 0.000 0.163 302 G HA3 0.717 4.676 3.960 -0.001 0.000 0.163 302 G C 0.102 174.812 174.900 -0.316 0.000 1.602 302 G CA 0.232 44.965 45.100 -0.613 0.000 1.067 302 G HN 0.964 nan 8.290 nan 0.000 0.568 303 G N -1.895 106.766 108.800 -0.232 0.000 2.350 303 G HA2 0.498 4.457 3.960 -0.001 0.000 0.085 303 G HA3 0.498 4.457 3.960 -0.001 0.000 0.085 303 G C 0.443 175.222 174.900 -0.202 0.000 1.159 303 G CA 0.319 45.122 45.100 -0.495 0.000 1.146 303 G HN 1.397 nan 8.290 nan 0.000 0.449 304 G N -0.806 107.976 108.800 -0.031 0.000 2.684 304 G HA2 0.660 4.619 3.960 -0.001 0.000 0.255 304 G HA3 0.660 4.619 3.960 -0.001 0.000 0.255 304 G C 0.618 175.364 174.900 -0.256 0.000 1.219 304 G CA 0.686 45.793 45.100 0.011 0.000 0.901 304 G HN 2.219 nan 8.290 nan 0.000 0.548 305 G N -1.647 106.637 108.800 -0.860 0.000 2.308 305 G HA2 0.133 4.092 3.960 -0.001 0.000 0.182 305 G HA3 0.133 4.092 3.960 -0.001 0.000 0.182 305 G C -0.499 173.865 174.900 -0.892 0.000 1.488 305 G CA -0.545 44.154 45.100 -0.667 0.000 1.144 305 G HN 0.630 nan 8.290 nan 0.000 0.608 306 Y N 0.934 121.226 120.300 -0.014 0.000 2.507 306 Y HA 0.350 4.899 4.550 -0.001 0.000 0.254 306 Y C 1.260 177.116 175.900 -0.072 0.000 1.171 306 Y CA -0.588 57.499 58.100 -0.022 0.000 1.238 306 Y CB 0.932 39.413 38.460 0.036 0.000 1.148 306 Y HN 0.468 nan 8.280 nan 0.000 0.525 307 N N 1.651 120.301 118.700 -0.084 0.000 2.621 307 N HA 0.168 4.908 4.740 -0.001 0.000 0.237 307 N C 0.682 176.063 175.510 -0.216 0.000 0.997 307 N CA 0.062 53.042 53.050 -0.118 0.000 0.918 307 N CB 0.561 38.978 38.487 -0.117 0.000 1.122 307 N HN 0.303 nan 8.380 nan 0.000 0.510 308 L N 2.153 123.250 121.223 -0.209 0.000 1.978 308 L HA -0.237 4.102 4.340 -0.001 0.000 0.218 308 L C 2.383 179.068 176.870 -0.308 0.000 1.075 308 L CA 1.953 56.637 54.840 -0.260 0.000 0.767 308 L CB -0.852 41.073 42.059 -0.223 0.000 0.890 308 L HN 0.484 nan 8.230 nan 0.000 0.434 309 A N 0.245 122.855 122.820 -0.350 0.000 1.908 309 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 309 A C 2.059 179.462 177.584 -0.301 0.000 1.181 309 A CA 2.223 53.968 52.037 -0.486 0.000 0.627 309 A CB -0.660 17.886 19.000 -0.756 0.000 0.818 309 A HN 0.460 nan 8.150 nan 0.000 0.445 310 N N -0.472 118.065 118.700 -0.272 0.000 2.244 310 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 310 N C 1.700 177.015 175.510 -0.324 0.000 1.016 310 N CA 1.784 54.697 53.050 -0.229 0.000 0.866 310 N CB -0.677 37.688 38.487 -0.203 0.000 0.980 310 N HN 0.506 nan 8.380 nan 0.000 0.430 311 T N 0.375 114.659 114.554 -0.451 0.000 2.777 311 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 311 T C 1.917 176.152 174.700 -0.775 0.000 1.040 311 T CA 1.291 62.912 62.100 -0.798 0.000 1.141 311 T CB -0.323 68.001 68.868 -0.907 0.000 0.868 311 T HN 0.312 nan 8.240 nan 0.000 0.444 312 A N 1.755 124.329 122.820 -0.409 0.000 1.902 312 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 312 A C 2.377 179.901 177.584 -0.101 0.000 1.181 312 A CA 1.311 53.239 52.037 -0.181 0.000 0.623 312 A CB -0.485 18.531 19.000 0.027 0.000 0.818 312 A HN 0.377 nan 8.150 nan 0.000 0.443 313 R N -1.147 119.330 120.500 -0.039 0.000 2.080 313 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 313 R C 2.441 178.695 176.300 -0.076 0.000 1.137 313 R CA 1.644 57.746 56.100 0.003 0.000 0.943 313 R CB -0.992 29.318 30.300 0.016 0.000 0.846 313 R HN 0.668 nan 8.270 nan 0.000 0.431 314 C N -0.054 119.134 119.300 -0.187 0.000 2.436 314 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 314 C C 2.345 177.318 174.990 -0.028 0.000 1.241 314 C CA 0.477 59.411 59.018 -0.139 0.000 1.721 314 C CB -1.075 26.500 27.740 -0.275 0.000 2.043 314 C HN 0.624 nan 8.230 nan 0.000 0.472 315 W N 0.691 121.756 121.300 -0.392 0.000 2.425 315 W HA 0.056 4.715 4.660 -0.001 0.000 0.277 315 W C 2.594 178.834 176.519 -0.466 0.000 1.231 315 W CA 1.262 58.112 57.345 -0.824 0.000 1.248 315 W CB -1.832 26.646 29.460 -1.635 0.000 1.117 315 W HN 0.341 nan 8.180 nan 0.000 0.568 316 T N -0.204 114.311 114.554 -0.066 0.000 2.737 316 T HA -0.243 4.106 4.350 -0.001 0.000 0.265 316 T C 1.524 176.194 174.700 -0.050 0.000 1.038 316 T CA 1.613 63.687 62.100 -0.043 0.000 1.144 316 T CB -0.697 68.122 68.868 -0.082 0.000 0.866 316 T HN 0.124 nan 8.240 nan 0.000 0.434 317 Y N 1.868 122.083 120.300 -0.143 0.000 2.128 317 Y HA -0.084 4.465 4.550 -0.001 0.000 0.284 317 Y C 1.949 177.834 175.900 -0.025 0.000 1.154 317 Y CA 1.199 59.224 58.100 -0.124 0.000 1.149 317 Y CB -0.563 37.833 38.460 -0.106 0.000 0.976 317 Y HN 0.127 nan 8.280 nan 0.000 0.505 318 L N -0.845 120.389 121.223 0.019 0.000 2.141 318 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 318 L C 2.277 179.203 176.870 0.093 0.000 1.094 318 L CA 1.671 56.535 54.840 0.040 0.000 0.763 318 L CB -0.867 41.371 42.059 0.298 0.000 0.908 318 L HN 0.225 nan 8.230 nan 0.000 0.437 319 T N -0.338 114.334 114.554 0.197 0.000 2.821 319 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 319 T C 1.869 176.575 174.700 0.010 0.000 1.046 319 T CA 1.301 63.534 62.100 0.222 0.000 1.139 319 T CB -0.433 68.612 68.868 0.296 0.000 0.871 319 T HN 0.556 nan 8.240 nan 0.000 0.454 320 G N 0.981 109.714 108.800 -0.111 0.000 2.422 320 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.218 320 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.218 320 G C 1.687 176.463 174.900 -0.206 0.000 1.146 320 G CA 0.723 45.716 45.100 -0.178 0.000 0.769 320 G HN 0.429 nan 8.290 nan 0.000 0.547 321 V N 1.150 120.882 119.914 -0.303 0.000 2.407 321 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 321 V C 2.770 178.790 176.094 -0.123 0.000 1.055 321 V CA 1.426 63.573 62.300 -0.255 0.000 1.049 321 V CB -0.320 31.324 31.823 -0.298 0.000 0.662 321 V HN 0.405 nan 8.190 nan 0.000 0.455 322 I N -0.503 120.024 120.570 -0.072 0.000 2.286 322 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 322 I C 1.948 178.040 176.117 -0.042 0.000 1.115 322 I CA 1.545 62.822 61.300 -0.039 0.000 1.392 322 I CB -0.165 37.832 38.000 -0.004 0.000 1.065 322 I HN 0.263 nan 8.210 nan 0.000 0.418 323 L N 0.403 121.598 121.223 -0.047 0.000 2.591 323 L HA 0.190 4.529 4.340 -0.001 0.000 0.228 323 L C 1.487 178.326 176.870 -0.051 0.000 1.133 323 L CA 0.339 55.154 54.840 -0.043 0.000 0.880 323 L CB -0.377 41.658 42.059 -0.039 0.000 1.033 323 L HN 0.452 nan 8.230 nan 0.000 0.450 324 G N 0.439 109.198 108.800 -0.068 0.000 2.203 324 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.263 324 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.263 324 G C 0.273 175.136 174.900 -0.060 0.000 1.012 324 G CA 0.267 45.329 45.100 -0.064 0.000 0.749 324 G HN 0.215 nan 8.290 nan 0.000 0.512 325 K N 0.301 120.657 120.400 -0.074 0.000 2.166 325 K HA 0.685 5.005 4.320 -0.001 0.000 0.245 325 K C 0.373 176.929 176.600 -0.074 0.000 0.967 325 K CA 0.060 56.312 56.287 -0.059 0.000 0.863 325 K CB 1.532 34.003 32.500 -0.049 0.000 1.107 325 K HN 0.395 nan 8.250 nan 0.000 0.436 326 T N -0.347 114.184 114.554 -0.038 0.000 2.791 326 T HA 0.448 4.797 4.350 -0.001 0.000 0.288 326 T C 0.002 174.702 174.700 0.000 0.000 0.999 326 T CA -0.924 61.165 62.100 -0.018 0.000 0.952 326 T CB 0.485 69.358 68.868 0.009 0.000 0.938 326 T HN 0.086 nan 8.240 nan 0.000 0.444 327 L N 2.697 123.909 121.223 -0.019 0.000 2.436 327 L HA 0.483 4.823 4.340 -0.001 0.000 0.265 327 L C 1.076 178.006 176.870 0.100 0.000 1.168 327 L CA 0.034 54.866 54.840 -0.014 0.000 0.815 327 L CB 1.034 42.904 42.059 -0.315 0.000 1.109 327 L HN 0.879 nan 8.230 nan 0.000 0.462 328 S N 0.313 116.161 115.700 0.246 0.000 2.549 328 S HA 0.011 4.481 4.470 -0.001 0.000 0.283 328 S C 1.424 176.160 174.600 0.226 0.000 1.320 328 S CA 0.175 58.503 58.200 0.214 0.000 1.058 328 S CB 0.572 63.890 63.200 0.196 0.000 0.882 328 S HN 0.692 nan 8.310 nan 0.000 0.498 329 S N 2.799 118.581 115.700 0.136 0.000 2.399 329 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 329 S C 0.277 174.960 174.600 0.139 0.000 1.022 329 S CA 1.002 59.270 58.200 0.114 0.000 0.983 329 S CB -0.390 62.852 63.200 0.071 0.000 0.803 329 S HN 0.816 nan 8.310 nan 0.000 0.480 330 E N 1.678 121.959 120.200 0.136 0.000 2.259 330 E HA 0.226 4.575 4.350 -0.001 0.000 0.281 330 E C -0.368 176.308 176.600 0.128 0.000 1.037 330 E CA -0.185 56.294 56.400 0.133 0.000 0.854 330 E CB 0.456 30.215 29.700 0.099 0.000 1.051 330 E HN 0.219 nan 8.360 nan 0.000 0.409 331 I N 6.597 127.256 120.570 0.149 0.000 2.578 331 I HA 0.037 4.206 4.170 -0.001 0.000 0.286 331 I C -1.800 174.390 176.117 0.121 0.000 1.126 331 I CA -1.974 59.364 61.300 0.064 0.000 1.380 331 I CB -0.420 37.561 38.000 -0.031 0.000 1.408 331 I HN 0.296 nan 8.210 nan 0.000 0.532 332 P HA 0.017 nan 4.420 nan 0.000 0.269 332 P C -0.390 176.982 177.300 0.119 0.000 1.209 332 P CA -0.308 62.714 63.100 -0.129 0.000 0.776 332 P CB 0.818 32.282 31.700 -0.393 0.000 0.876 333 D N 2.063 122.416 120.400 -0.077 0.000 2.455 333 D HA 0.071 4.710 4.640 -0.001 0.000 0.241 333 D C 0.215 176.565 176.300 0.084 0.000 1.138 333 D CA 0.862 54.738 54.000 -0.207 0.000 0.877 333 D CB 0.255 40.753 40.800 -0.503 0.000 1.187 333 D HN 0.502 nan 8.370 nan 0.000 0.451 334 H N 0.747 119.821 119.070 0.006 0.000 2.863 334 H HA 0.188 4.743 4.556 -0.001 0.000 0.274 334 H C 0.473 175.809 175.328 0.013 0.000 1.457 334 H CA -0.678 55.370 56.048 0.000 0.000 1.151 334 H CB 0.328 30.104 29.762 0.023 0.000 1.844 334 H HN 0.466 nan 8.280 nan 0.000 0.562 335 E N 0.069 120.208 120.200 -0.101 0.000 2.136 335 E HA -0.172 4.177 4.350 -0.001 0.000 0.202 335 E C 0.042 176.247 176.600 -0.657 0.000 1.019 335 E CA 1.989 58.142 56.400 -0.411 0.000 0.819 335 E CB -0.089 29.277 29.700 -0.556 0.000 0.739 335 E HN 0.371 nan 8.360 nan 0.000 0.458 336 F N -0.588 119.175 119.950 -0.312 0.000 2.750 336 F HA 0.189 4.715 4.527 -0.001 0.000 0.297 336 F C 0.898 176.602 175.800 -0.161 0.000 1.138 336 F CA -0.562 57.349 58.000 -0.147 0.000 1.346 336 F CB -0.157 38.932 39.000 0.147 0.000 0.965 336 F HN 0.013 nan 8.300 nan 0.000 0.514 337 F N 1.731 121.439 119.950 -0.403 0.000 2.091 337 F HA -0.320 4.206 4.527 -0.001 0.000 0.299 337 F C 2.725 178.724 175.800 0.332 0.000 1.103 337 F CA 2.343 60.322 58.000 -0.036 0.000 1.228 337 F CB -0.388 38.555 39.000 -0.094 0.000 0.984 337 F HN 0.149 nan 8.300 nan 0.000 0.477 338 T N -1.526 113.188 114.554 0.268 0.000 2.946 338 T HA -0.117 4.232 4.350 -0.001 0.000 0.271 338 T C 1.812 176.555 174.700 0.072 0.000 1.104 338 T CA 0.813 63.047 62.100 0.224 0.000 1.114 338 T CB -0.925 68.055 68.868 0.187 0.000 0.867 338 T HN 0.333 nan 8.240 nan 0.000 0.513 339 A N -0.096 122.759 122.820 0.059 0.000 2.206 339 A HA 0.257 4.577 4.320 -0.001 0.000 0.211 339 A C 1.138 178.454 177.584 -0.447 0.000 1.158 339 A CA 0.146 52.085 52.037 -0.163 0.000 0.761 339 A CB -0.657 18.242 19.000 -0.169 0.000 0.801 339 A HN 0.661 nan 8.150 nan 0.000 0.473 340 Y N -0.421 119.737 120.300 -0.236 0.000 2.607 340 Y HA 0.359 4.909 4.550 -0.001 0.000 0.266 340 Y C 1.537 176.959 175.900 -0.796 0.000 1.178 340 Y CA -0.591 57.300 58.100 -0.349 0.000 1.226 340 Y CB -0.093 38.244 38.460 -0.206 0.000 1.144 340 Y HN 0.245 nan 8.280 nan 0.000 0.528 341 G N 1.316 109.595 108.800 -0.870 0.000 2.599 341 G HA2 0.275 4.235 3.960 -0.001 0.000 0.264 341 G HA3 0.275 4.235 3.960 -0.001 0.000 0.264 341 G C -1.370 173.172 174.900 -0.596 0.000 1.200 341 G CA -0.941 43.371 45.100 -1.314 0.000 0.896 341 G HN 0.070 nan 8.290 nan 0.000 0.536 342 P HA 0.174 nan 4.420 nan 0.000 0.261 342 P C -0.034 177.105 177.300 -0.268 0.000 1.268 342 P CA 0.219 63.101 63.100 -0.364 0.000 0.833 342 P CB 0.885 32.519 31.700 -0.109 0.000 1.231 343 D N -0.633 119.583 120.400 -0.307 0.000 2.277 343 D HA -0.017 4.622 4.640 -0.001 0.000 0.209 343 D C 0.168 176.496 176.300 0.048 0.000 0.970 343 D CA 0.325 54.282 54.000 -0.072 0.000 0.874 343 D CB -0.377 40.389 40.800 -0.058 0.000 0.982 343 D HN 0.054 nan 8.370 nan 0.000 0.504 344 Y N -0.356 119.926 120.300 -0.030 0.000 3.234 344 Y HA -0.238 4.311 4.550 -0.001 0.000 0.207 344 Y C 0.127 176.035 175.900 0.013 0.000 1.316 344 Y CA -0.144 57.918 58.100 -0.063 0.000 1.309 344 Y CB -2.176 36.220 38.460 -0.107 0.000 1.408 344 Y HN -0.107 nan 8.280 nan 0.000 0.544 345 V N -3.246 116.731 119.914 0.106 0.000 3.074 345 V HA 0.653 4.772 4.120 -0.001 0.000 0.314 345 V C 0.499 176.647 176.094 0.090 0.000 1.117 345 V CA -0.970 61.389 62.300 0.099 0.000 1.014 345 V CB 1.951 33.812 31.823 0.063 0.000 1.057 345 V HN 0.048 nan 8.190 nan 0.000 0.438 346 L N 0.543 121.817 121.223 0.084 0.000 2.209 346 L HA 0.374 4.714 4.340 -0.001 0.000 0.207 346 L C 1.210 178.066 176.870 -0.022 0.000 1.094 346 L CA 1.337 56.211 54.840 0.057 0.000 0.790 346 L CB -0.597 41.499 42.059 0.063 0.000 0.932 346 L HN 0.916 nan 8.230 nan 0.000 0.447 347 E N 0.177 120.351 120.200 -0.044 0.000 2.415 347 E HA 0.255 4.604 4.350 -0.001 0.000 0.262 347 E C -0.537 176.009 176.600 -0.090 0.000 1.038 347 E CA 0.573 56.912 56.400 -0.102 0.000 0.921 347 E CB 0.587 30.237 29.700 -0.083 0.000 0.950 347 E HN 0.201 nan 8.360 nan 0.000 0.438 348 I N 1.572 122.068 120.570 -0.124 0.000 2.509 348 I HA 0.239 4.408 4.170 -0.001 0.000 0.293 348 I C -0.413 175.647 176.117 -0.095 0.000 1.020 348 I CA -0.706 60.531 61.300 -0.105 0.000 1.088 348 I CB 2.107 40.035 38.000 -0.121 0.000 1.267 348 I HN 0.339 nan 8.210 nan 0.000 0.430 349 T N 6.082 120.592 114.554 -0.074 0.000 2.829 349 T HA 0.392 4.742 4.350 -0.001 0.000 0.282 349 T C -2.381 172.286 174.700 -0.055 0.000 0.990 349 T CA -1.238 60.825 62.100 -0.062 0.000 1.028 349 T CB 1.296 70.135 68.868 -0.049 0.000 0.951 349 T HN 0.271 nan 8.240 nan 0.000 0.460 350 P HA 0.246 nan 4.420 nan 0.000 0.269 350 P C -0.440 176.842 177.300 -0.030 0.000 1.209 350 P CA -0.285 62.791 63.100 -0.040 0.000 0.776 350 P CB 0.453 32.130 31.700 -0.038 0.000 0.876 351 S N 0.767 116.454 115.700 -0.022 0.000 2.601 351 S HA 0.097 4.566 4.470 -0.001 0.000 0.271 351 S C 0.167 174.759 174.600 -0.014 0.000 1.305 351 S CA -0.424 57.766 58.200 -0.017 0.000 1.022 351 S CB 0.174 63.369 63.200 -0.009 0.000 0.940 351 S HN 0.435 nan 8.310 nan 0.000 0.525 352 C N 4.368 123.661 119.300 -0.013 0.000 3.025 352 C HA 0.285 4.744 4.460 -0.001 0.000 0.547 352 C C 0.949 175.935 174.990 -0.007 0.000 1.058 352 C CA -0.446 58.566 59.018 -0.011 0.000 1.164 352 C CB -2.406 25.328 27.740 -0.010 0.000 1.405 352 C HN 0.713 nan 8.230 nan 0.000 0.610 353 R N 0.347 120.843 120.500 -0.006 0.000 2.808 353 R HA 0.704 5.044 4.340 -0.001 0.000 0.272 353 R C -3.260 173.038 176.300 -0.004 0.000 0.995 353 R CA -1.601 54.497 56.100 -0.002 0.000 0.917 353 R CB 0.035 30.336 30.300 0.003 0.000 1.217 353 R HN -0.018 nan 8.270 nan 0.000 0.471 354 P HA 0.009 nan 4.420 nan 0.000 0.267 354 P C -1.118 176.176 177.300 -0.010 0.000 1.200 354 P CA -0.037 63.059 63.100 -0.006 0.000 0.772 354 P CB 0.436 32.134 31.700 -0.003 0.000 0.855 355 D N 2.165 122.554 120.400 -0.018 0.000 2.396 355 D HA 0.063 4.702 4.640 -0.001 0.000 0.225 355 D C 0.559 176.842 176.300 -0.028 0.000 1.121 355 D CA -0.405 53.576 54.000 -0.032 0.000 0.853 355 D CB 0.500 41.276 40.800 -0.040 0.000 1.043 355 D HN 0.072 nan 8.370 nan 0.000 0.500 356 R N 2.894 123.379 120.500 -0.026 0.000 2.328 356 R HA 0.077 4.416 4.340 -0.001 0.000 0.200 356 R C -0.147 176.133 176.300 -0.032 0.000 0.983 356 R CA -0.025 56.064 56.100 -0.019 0.000 1.062 356 R CB -0.389 29.906 30.300 -0.009 0.000 0.956 356 R HN 0.391 nan 8.270 nan 0.000 0.479 357 N N 2.413 121.081 118.700 -0.054 0.000 2.415 357 N HA 0.047 4.787 4.740 -0.001 0.000 0.246 357 N C -0.543 174.924 175.510 -0.071 0.000 1.078 357 N CA 0.087 53.091 53.050 -0.077 0.000 0.942 357 N CB 0.962 39.384 38.487 -0.109 0.000 1.140 357 N HN 0.132 nan 8.380 nan 0.000 0.501 358 E N 2.610 122.764 120.200 -0.076 0.000 2.299 358 E HA 0.053 4.402 4.350 -0.001 0.000 0.272 358 E C -1.398 175.135 176.600 -0.111 0.000 1.043 358 E CA -1.575 54.795 56.400 -0.051 0.000 0.895 358 E CB 0.899 30.600 29.700 0.002 0.000 1.011 358 E HN 0.309 nan 8.360 nan 0.000 0.432 359 P HA -0.274 nan 4.420 nan 0.000 0.218 359 P C 1.001 178.270 177.300 -0.051 0.000 1.154 359 P CA 1.638 64.713 63.100 -0.040 0.000 0.872 359 P CB 0.023 31.726 31.700 0.005 0.000 0.790 360 H N -1.188 117.866 119.070 -0.025 0.000 2.421 360 H HA -0.071 4.484 4.556 -0.001 0.000 0.298 360 H C 2.094 177.408 175.328 -0.024 0.000 1.087 360 H CA 1.489 57.524 56.048 -0.021 0.000 1.330 360 H CB -0.567 29.186 29.762 -0.015 0.000 1.388 360 H HN -0.100 nan 8.280 nan 0.000 0.526 361 R N 0.867 120.857 120.500 -0.849 0.000 2.073 361 R HA -0.007 4.333 4.340 -0.001 0.000 0.229 361 R C 1.980 178.123 176.300 -0.262 0.000 1.120 361 R CA 1.375 57.134 56.100 -0.567 0.000 0.967 361 R CB -0.494 29.495 30.300 -0.518 0.000 0.862 361 R HN 0.413 nan 8.270 nan 0.000 0.436 362 I N 0.965 121.404 120.570 -0.218 0.000 2.163 362 I HA -0.236 3.933 4.170 -0.001 0.000 0.243 362 I C 2.185 178.230 176.117 -0.120 0.000 1.085 362 I CA 1.415 62.620 61.300 -0.159 0.000 1.347 362 I CB -1.209 36.705 38.000 -0.143 0.000 1.044 362 I HN 0.305 nan 8.210 nan 0.000 0.408 363 Q N 1.035 120.780 119.800 -0.093 0.000 2.030 363 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 363 Q C 2.291 178.272 176.000 -0.032 0.000 0.986 363 Q CA 1.992 57.765 55.803 -0.049 0.000 0.843 363 Q CB -0.344 28.386 28.738 -0.013 0.000 0.904 363 Q HN 0.464 nan 8.270 nan 0.000 0.420 364 Q N -0.567 119.215 119.800 -0.031 0.000 2.077 364 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 364 Q C 2.028 178.031 176.000 0.005 0.000 0.989 364 Q CA 1.947 57.753 55.803 0.004 0.000 0.853 364 Q CB -0.193 28.543 28.738 -0.003 0.000 0.907 364 Q HN 0.524 nan 8.270 nan 0.000 0.418 365 I N 0.146 120.679 120.570 -0.062 0.000 2.252 365 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 365 I C 2.081 178.174 176.117 -0.041 0.000 1.102 365 I CA 0.864 62.113 61.300 -0.085 0.000 1.385 365 I CB -0.212 37.695 38.000 -0.155 0.000 1.064 365 I HN 0.261 nan 8.210 nan 0.000 0.414 366 L N 0.392 121.581 121.223 -0.057 0.000 2.131 366 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 366 L C 2.304 179.164 176.870 -0.016 0.000 1.092 366 L CA 1.162 55.971 54.840 -0.053 0.000 0.759 366 L CB -0.709 41.307 42.059 -0.072 0.000 0.903 366 L HN 0.365 nan 8.230 nan 0.000 0.435 367 N N -0.561 118.142 118.700 0.006 0.000 2.135 367 N HA -0.206 4.534 4.740 -0.001 0.000 0.186 367 N C 1.858 177.389 175.510 0.034 0.000 1.027 367 N CA 1.175 54.232 53.050 0.012 0.000 0.849 367 N CB -0.264 38.231 38.487 0.014 0.000 1.002 367 N HN 0.296 nan 8.380 nan 0.000 0.425 368 Y N 1.799 122.059 120.300 -0.065 0.000 2.193 368 Y HA -0.158 4.392 4.550 -0.001 0.000 0.285 368 Y C 2.264 178.113 175.900 -0.084 0.000 1.166 368 Y CA 1.357 59.415 58.100 -0.069 0.000 1.181 368 Y CB -0.097 38.322 38.460 -0.069 0.000 0.976 368 Y HN 0.022 nan 8.280 nan 0.000 0.520 369 I N -0.112 120.548 120.570 0.150 0.000 2.233 369 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 369 I C 2.476 178.579 176.117 -0.023 0.000 1.093 369 I CA 1.459 62.793 61.300 0.058 0.000 1.380 369 I CB -0.426 37.578 38.000 0.007 0.000 1.067 369 I HN 0.095 nan 8.210 nan 0.000 0.413 370 K N 1.139 121.521 120.400 -0.030 0.000 2.103 370 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 370 K C 2.047 178.598 176.600 -0.082 0.000 1.048 370 K CA 1.615 57.874 56.287 -0.047 0.000 0.930 370 K CB -0.294 32.185 32.500 -0.034 0.000 0.716 370 K HN 0.405 nan 8.250 nan 0.000 0.444 371 G N 0.852 109.584 108.800 -0.112 0.000 2.404 371 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 371 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 371 G C 1.276 175.998 174.900 -0.297 0.000 1.174 371 G CA 0.553 45.550 45.100 -0.173 0.000 0.780 371 G HN 0.277 nan 8.290 nan 0.000 0.537 372 N N 0.677 119.182 118.700 -0.325 0.000 2.104 372 N HA -0.048 4.692 4.740 -0.001 0.000 0.190 372 N C 2.225 177.447 175.510 -0.480 0.000 1.024 372 N CA 0.710 53.462 53.050 -0.498 0.000 0.853 372 N CB -0.326 38.099 38.487 -0.103 0.000 1.008 372 N HN 0.276 nan 8.380 nan 0.000 0.424 373 L N 0.990 122.074 121.223 -0.231 0.000 2.362 373 L HA -0.063 4.277 4.340 -0.001 0.000 0.219 373 L C 1.914 178.710 176.870 -0.123 0.000 1.134 373 L CA 0.771 55.511 54.840 -0.166 0.000 0.807 373 L CB -0.192 41.812 42.059 -0.092 0.000 0.927 373 L HN 0.097 nan 8.230 nan 0.000 0.447 374 K N -0.823 119.524 120.400 -0.089 0.000 2.362 374 K HA -0.112 4.207 4.320 -0.001 0.000 0.200 374 K C 1.576 178.180 176.600 0.007 0.000 1.046 374 K CA 0.804 57.081 56.287 -0.018 0.000 0.952 374 K CB -0.088 32.417 32.500 0.008 0.000 0.753 374 K HN 0.531 nan 8.250 nan 0.000 0.466 375 H N -0.613 118.269 119.070 -0.314 0.000 2.548 375 H HA 0.074 4.629 4.556 -0.001 0.000 0.265 375 H C -0.115 175.132 175.328 -0.136 0.000 0.969 375 H CA -0.267 55.610 56.048 -0.285 0.000 1.155 375 H CB 0.534 29.921 29.762 -0.626 0.000 1.394 375 H HN -0.119 nan 8.280 nan 0.000 0.570 376 V N 2.697 122.583 119.914 -0.048 0.000 2.368 376 V HA 0.135 4.255 4.120 -0.001 0.000 0.266 376 V C 0.208 176.331 176.094 0.047 0.000 1.045 376 V CA -0.071 62.197 62.300 -0.053 0.000 0.899 376 V CB 1.328 33.017 31.823 -0.224 0.000 1.006 376 V HN 0.024 nan 8.190 nan 0.000 0.470 377 V N 0.000 119.991 119.914 0.128 0.000 2.409 377 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 377 V CA 0.000 62.349 62.300 0.082 0.000 1.235 377 V CB 0.000 31.850 31.823 0.045 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556