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_C 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 42.065 42.059 0.010 0.000 0.961 15 V N 2.796 122.716 119.914 0.011 0.000 2.481 15 V HA 0.633 4.753 4.120 -0.000 0.000 0.286 15 V C -2.104 174.000 176.094 0.017 0.000 1.042 15 V CA -1.809 60.497 62.300 0.010 0.000 0.928 15 V CB 1.362 33.191 31.823 0.010 0.000 0.986 15 V HN 0.167 nan 8.190 nan 0.000 0.462 16 P HA 0.129 nan 4.420 nan 0.000 0.266 16 P C -0.891 176.440 177.300 0.052 0.000 1.195 16 P CA 0.131 63.244 63.100 0.022 0.000 0.768 16 P CB 0.547 32.257 31.700 0.017 0.000 0.838 17 V N 4.409 124.351 119.914 0.047 0.000 2.509 17 V HA 0.184 4.304 4.120 -0.000 0.000 0.284 17 V C -0.465 175.702 176.094 0.122 0.000 1.047 17 V CA -0.205 62.140 62.300 0.075 0.000 0.952 17 V CB 0.537 32.380 31.823 0.034 0.000 0.988 17 V HN 0.438 nan 8.190 nan 0.000 0.469 18 Y N 5.585 125.901 120.300 0.028 0.000 2.345 18 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 18 Y C -0.058 175.899 175.900 0.095 0.000 0.959 18 Y CA -1.116 57.017 58.100 0.054 0.000 1.204 18 Y CB 0.981 39.515 38.460 0.124 0.000 1.135 18 Y HN 0.437 nan 8.280 nan 0.000 0.477 19 I N 8.043 128.461 120.570 -0.253 0.000 2.494 19 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 19 I C -0.606 175.355 176.117 -0.260 0.000 1.106 19 I CA 0.266 61.431 61.300 -0.226 0.000 1.369 19 I CB -0.996 36.865 38.000 -0.232 0.000 1.410 19 I HN 0.642 nan 8.210 nan 0.000 0.523 20 Y N 5.598 125.763 120.300 -0.226 0.000 2.571 20 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 20 Y C -0.790 175.106 175.900 -0.007 0.000 1.076 20 Y CA -0.977 57.051 58.100 -0.120 0.000 1.029 20 Y CB 1.983 40.399 38.460 -0.074 0.000 1.308 20 Y HN 0.489 nan 8.280 nan 0.000 0.461 21 S N 5.337 120.252 115.700 -1.309 0.000 2.586 21 S HA 0.338 4.808 4.470 -0.000 0.000 0.296 21 S C -2.814 171.255 174.600 -0.885 0.000 1.120 21 S CA -0.873 56.777 58.200 -0.917 0.000 0.927 21 S CB 1.570 64.585 63.200 -0.308 0.000 1.114 21 S HN 0.425 nan 8.310 nan 0.000 0.453 22 P HA -0.110 nan 4.420 nan 0.000 0.216 22 P C 0.867 178.115 177.300 -0.085 0.000 1.153 22 P CA 1.467 64.462 63.100 -0.174 0.000 0.858 22 P CB 0.158 31.859 31.700 0.002 0.000 0.789 23 E N -1.979 118.177 120.200 -0.073 0.000 2.106 23 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 23 E C 1.964 178.584 176.600 0.032 0.000 0.984 23 E CA 0.981 57.379 56.400 -0.004 0.000 0.806 23 E CB -1.164 28.541 29.700 0.009 0.000 0.750 23 E HN 0.420 nan 8.360 nan 0.000 0.458 24 Y N 0.495 120.713 120.300 -0.137 0.000 2.133 24 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 24 Y C 2.097 177.959 175.900 -0.062 0.000 1.134 24 Y CA 1.105 59.144 58.100 -0.101 0.000 1.133 24 Y CB -0.081 38.287 38.460 -0.154 0.000 0.987 24 Y HN -0.136 nan 8.280 nan 0.000 0.502 25 V N -0.337 119.455 119.914 -0.204 0.000 2.392 25 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 25 V C 2.609 178.625 176.094 -0.131 0.000 1.059 25 V CA 2.090 64.284 62.300 -0.176 0.000 1.051 25 V CB -0.969 30.896 31.823 0.070 0.000 0.658 25 V HN 0.542 nan 8.190 nan 0.000 0.455 26 S N -1.003 114.655 115.700 -0.071 0.000 2.382 26 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 26 S C 1.986 176.497 174.600 -0.148 0.000 1.027 26 S CA 1.873 60.040 58.200 -0.054 0.000 0.991 26 S CB -0.249 62.949 63.200 -0.004 0.000 0.823 26 S HN 0.523 nan 8.310 nan 0.000 0.469 27 M N 0.072 119.567 119.600 -0.174 0.000 2.200 27 M HA -0.069 4.410 4.480 -0.000 0.000 0.265 27 M C 2.397 178.366 176.300 -0.552 0.000 1.066 27 M CA 1.076 56.183 55.300 -0.322 0.000 1.127 27 M CB -0.533 32.071 32.600 0.007 0.000 1.379 27 M HN 0.460 nan 8.290 nan 0.000 0.420 28 C N 0.533 119.596 119.300 -0.395 0.000 2.440 28 C HA -0.125 4.334 4.460 -0.000 0.000 0.278 28 C C 2.007 176.836 174.990 -0.268 0.000 1.295 28 C CA 0.684 59.502 59.018 -0.332 0.000 1.738 28 C CB -1.082 26.463 27.740 -0.325 0.000 1.987 28 C HN 0.515 nan 8.230 nan 0.000 0.492 29 D N 0.349 120.612 120.400 -0.228 0.000 2.311 29 D HA -0.096 4.543 4.640 -0.000 0.000 0.212 29 D C 2.187 178.362 176.300 -0.208 0.000 0.972 29 D CA 1.067 54.971 54.000 -0.160 0.000 0.887 29 D CB -0.308 40.437 40.800 -0.092 0.000 0.915 29 D HN 0.439 nan 8.370 nan 0.000 0.497 30 S N -0.635 114.850 115.700 -0.358 0.000 2.562 30 S HA 0.019 4.488 4.470 -0.000 0.000 0.221 30 S C 0.521 174.923 174.600 -0.331 0.000 0.975 30 S CA -0.380 57.583 58.200 -0.395 0.000 0.918 30 S CB -0.046 62.741 63.200 -0.688 0.000 0.772 30 S HN -0.017 nan 8.310 nan 0.000 0.531 31 L N 2.182 123.219 121.223 -0.310 0.000 2.513 31 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 31 L C 1.490 178.266 176.870 -0.157 0.000 1.187 31 L CA 0.374 55.083 54.840 -0.217 0.000 0.895 31 L CB -0.096 41.828 42.059 -0.225 0.000 1.147 31 L HN 0.210 nan 8.230 nan 0.000 0.483 32 A N 4.228 126.974 122.820 -0.123 0.000 1.881 32 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 32 A C 2.031 179.505 177.584 -0.184 0.000 1.215 32 A CA 1.894 53.855 52.037 -0.126 0.000 0.648 32 A CB -0.390 18.554 19.000 -0.095 0.000 0.832 32 A HN 0.695 nan 8.150 nan 0.000 0.455 33 K N -0.706 119.529 120.400 -0.274 0.000 2.439 33 K HA 0.122 4.442 4.320 -0.000 0.000 0.197 33 K C 0.652 177.167 176.600 -0.142 0.000 1.041 33 K CA 0.946 57.014 56.287 -0.364 0.000 0.970 33 K CB -0.206 31.781 32.500 -0.854 0.000 0.773 33 K HN 0.796 nan 8.250 nan 0.000 0.479 34 I N -3.214 117.301 120.570 -0.091 0.000 2.908 34 I HA 0.348 4.517 4.170 -0.000 0.000 0.319 34 I C -2.788 173.288 176.117 -0.069 0.000 1.471 34 I CA -2.318 58.961 61.300 -0.035 0.000 0.809 34 I CB 1.338 39.363 38.000 0.041 0.000 2.186 34 I HN -0.324 nan 8.210 nan 0.000 0.607 35 P HA 0.101 nan 4.420 nan 0.000 0.264 35 P C 0.074 177.315 177.300 -0.097 0.000 1.193 35 P CA 0.458 63.504 63.100 -0.090 0.000 0.763 35 P CB 0.500 32.156 31.700 -0.074 0.000 0.810 36 K N 0.752 121.092 120.400 -0.099 0.000 3.584 36 K HA -0.304 4.016 4.320 -0.000 0.000 0.300 36 K C 1.548 178.026 176.600 -0.202 0.000 1.285 36 K CA 1.173 57.380 56.287 -0.134 0.000 1.008 36 K CB -1.219 31.190 32.500 -0.152 0.000 1.271 36 K HN 0.354 nan 8.250 nan 0.000 0.447 37 R N 1.151 121.566 120.500 -0.141 0.000 2.091 37 R HA -0.142 4.197 4.340 -0.000 0.000 0.238 37 R C 2.319 178.595 176.300 -0.040 0.000 1.136 37 R CA 1.836 57.863 56.100 -0.123 0.000 0.959 37 R CB -0.229 30.029 30.300 -0.070 0.000 0.856 37 R HN 0.413 nan 8.270 nan 0.000 0.437 38 A N -0.129 122.699 122.820 0.013 0.000 1.908 38 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 38 A C 2.222 179.883 177.584 0.127 0.000 1.181 38 A CA 1.988 54.080 52.037 0.091 0.000 0.627 38 A CB -0.575 18.430 19.000 0.008 0.000 0.818 38 A HN 0.389 nan 8.150 nan 0.000 0.445 39 S N -0.588 115.147 115.700 0.058 0.000 2.368 39 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 39 S C 2.049 176.700 174.600 0.084 0.000 1.030 39 S CA 1.767 60.062 58.200 0.158 0.000 0.999 39 S CB -0.401 62.918 63.200 0.197 0.000 0.844 39 S HN 0.580 nan 8.310 nan 0.000 0.459 40 M N 0.513 119.949 119.600 -0.274 0.000 2.108 40 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 40 M C 2.144 178.501 176.300 0.095 0.000 1.066 40 M CA 1.211 56.383 55.300 -0.213 0.000 1.107 40 M CB -0.695 31.686 32.600 -0.365 0.000 1.356 40 M HN 0.157 nan 8.290 nan 0.000 0.406 41 V N -0.330 119.641 119.914 0.096 0.000 2.233 41 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 41 V C 2.354 178.592 176.094 0.239 0.000 1.050 41 V CA 2.536 64.935 62.300 0.164 0.000 1.010 41 V CB -0.968 31.012 31.823 0.260 0.000 0.637 41 V HN 0.493 nan 8.190 nan 0.000 0.444 42 H N -0.099 119.111 119.070 0.234 0.000 2.352 42 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 42 H C 2.557 177.952 175.328 0.110 0.000 1.097 42 H CA 2.083 58.273 56.048 0.236 0.000 1.311 42 H CB -0.387 29.527 29.762 0.253 0.000 1.377 42 H HN 0.339 nan 8.280 nan 0.000 0.504 43 S N -0.825 114.912 115.700 0.062 0.000 2.359 43 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 43 S C 2.127 176.651 174.600 -0.127 0.000 1.035 43 S CA 1.345 59.575 58.200 0.051 0.000 1.018 43 S CB -0.559 62.947 63.200 0.512 0.000 0.876 43 S HN 0.410 nan 8.310 nan 0.000 0.448 44 L N 1.375 122.539 121.223 -0.097 0.000 2.093 44 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 44 L C 1.996 178.829 176.870 -0.061 0.000 1.085 44 L CA 1.492 56.183 54.840 -0.249 0.000 0.755 44 L CB -0.568 41.443 42.059 -0.079 0.000 0.904 44 L HN 0.393 nan 8.230 nan 0.000 0.435 45 I N -0.534 120.009 120.570 -0.044 0.000 2.179 45 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 45 I C 2.510 178.564 176.117 -0.105 0.000 1.088 45 I CA 1.718 63.003 61.300 -0.025 0.000 1.357 45 I CB -0.246 37.756 38.000 0.002 0.000 1.051 45 I HN 0.427 nan 8.210 nan 0.000 0.409 46 E N 1.296 121.282 120.200 -0.357 0.000 2.106 46 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 46 E C 2.206 178.677 176.600 -0.215 0.000 0.984 46 E CA 1.216 57.303 56.400 -0.522 0.000 0.806 46 E CB -0.042 29.138 29.700 -0.867 0.000 0.750 46 E HN 0.464 nan 8.360 nan 0.000 0.458 47 A N -0.142 122.544 122.820 -0.223 0.000 2.070 47 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 47 A C 1.382 178.827 177.584 -0.232 0.000 1.159 47 A CA 1.035 52.930 52.037 -0.237 0.000 0.656 47 A CB -0.564 18.181 19.000 -0.425 0.000 0.800 47 A HN 0.455 nan 8.150 nan 0.000 0.453 48 Y N -1.505 118.724 120.300 -0.118 0.000 2.466 48 Y HA 0.375 4.925 4.550 -0.000 0.000 0.272 48 Y C 1.554 177.440 175.900 -0.022 0.000 1.169 48 Y CA 0.103 58.163 58.100 -0.067 0.000 1.285 48 Y CB 0.004 38.423 38.460 -0.068 0.000 1.078 48 Y HN 0.473 nan 8.280 nan 0.000 0.523 49 A N -0.255 122.650 122.820 0.141 0.000 2.826 49 A HA -0.262 4.058 4.320 -0.000 0.000 0.274 49 A C 1.203 178.842 177.584 0.091 0.000 1.443 49 A CA 1.236 53.368 52.037 0.159 0.000 0.833 49 A CB -2.122 16.908 19.000 0.050 0.000 1.023 49 A HN 0.551 nan 8.150 nan 0.000 0.600 50 L N -0.483 120.820 121.223 0.134 0.000 2.240 50 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 50 L C 2.642 179.486 176.870 -0.043 0.000 1.106 50 L CA 1.129 55.982 54.840 0.021 0.000 0.793 50 L CB -0.676 41.385 42.059 0.003 0.000 0.927 50 L HN 0.883 nan 8.230 nan 0.000 0.446 51 H N -0.081 118.869 119.070 -0.201 0.000 2.491 51 H HA -0.066 4.490 4.556 -0.000 0.000 0.290 51 H C 1.445 176.717 175.328 -0.094 0.000 1.050 51 H CA 0.664 56.568 56.048 -0.241 0.000 1.309 51 H CB -0.342 29.279 29.762 -0.235 0.000 1.392 51 H HN 0.250 nan 8.280 nan 0.000 0.554 52 K N 0.755 120.770 120.400 -0.641 0.000 2.365 52 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 52 K C 1.328 177.816 176.600 -0.188 0.000 1.045 52 K CA 0.560 56.580 56.287 -0.444 0.000 0.962 52 K CB 0.162 32.416 32.500 -0.410 0.000 0.759 52 K HN 0.543 nan 8.250 nan 0.000 0.469 53 Q N -0.262 119.456 119.800 -0.137 0.000 2.220 53 Q HA 0.257 4.596 4.340 -0.000 0.000 0.205 53 Q C 0.165 176.140 176.000 -0.040 0.000 0.865 53 Q CA -0.029 55.731 55.803 -0.071 0.000 0.960 53 Q CB 0.458 29.163 28.738 -0.056 0.000 1.097 53 Q HN 0.172 nan 8.270 nan 0.000 0.493 54 M N -0.284 119.296 119.600 -0.033 0.000 2.658 54 M HA 0.413 4.893 4.480 -0.000 0.000 0.295 54 M C -0.656 175.679 176.300 0.058 0.000 1.248 54 M CA -0.842 54.470 55.300 0.021 0.000 0.843 54 M CB 2.563 35.185 32.600 0.038 0.000 1.749 54 M HN -0.151 nan 8.290 nan 0.000 0.464 55 R N 1.815 122.367 120.500 0.086 0.000 2.205 55 R HA 0.493 4.832 4.340 -0.000 0.000 0.342 55 R C -1.216 175.179 176.300 0.158 0.000 1.058 55 R CA -0.261 55.897 56.100 0.096 0.000 0.904 55 R CB 0.158 30.499 30.300 0.068 0.000 1.089 55 R HN 0.649 nan 8.270 nan 0.000 0.471 56 I N 5.345 126.033 120.570 0.196 0.000 2.452 56 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 56 I C -0.327 175.897 176.117 0.178 0.000 1.079 56 I CA -0.270 61.196 61.300 0.277 0.000 1.387 56 I CB 1.219 39.432 38.000 0.354 0.000 1.404 56 I HN 0.291 nan 8.210 nan 0.000 0.522 57 V N 7.137 127.132 119.914 0.135 0.000 2.444 57 V HA 0.232 4.352 4.120 -0.000 0.000 0.294 57 V C 0.196 176.288 176.094 -0.003 0.000 1.022 57 V CA -0.988 61.344 62.300 0.052 0.000 0.850 57 V CB 1.651 33.486 31.823 0.019 0.000 0.992 57 V HN 0.635 nan 8.190 nan 0.000 0.426 58 K N 7.143 127.532 120.400 -0.019 0.000 2.368 58 K HA 0.286 4.606 4.320 -0.000 0.000 0.282 58 K C -2.203 174.319 176.600 -0.129 0.000 1.035 58 K CA -1.140 55.097 56.287 -0.083 0.000 0.973 58 K CB 0.908 33.373 32.500 -0.058 0.000 0.957 58 K HN 0.445 nan 8.250 nan 0.000 0.474 59 P HA 0.144 nan 4.420 nan 0.000 0.277 59 P C -1.303 175.884 177.300 -0.189 0.000 1.240 59 P CA -0.295 62.642 63.100 -0.271 0.000 0.798 59 P CB 1.100 32.468 31.700 -0.553 0.000 0.979 60 K N 0.625 120.943 120.400 -0.137 0.000 2.123 60 K HA 0.395 4.715 4.320 -0.000 0.000 0.259 60 K C -0.023 176.528 176.600 -0.081 0.000 0.960 60 K CA -1.100 55.137 56.287 -0.085 0.000 0.872 60 K CB 1.577 34.046 32.500 -0.052 0.000 1.079 60 K HN 0.315 nan 8.250 nan 0.000 0.440 61 V N -0.336 119.547 119.914 -0.053 0.000 2.649 61 V HA 0.438 4.558 4.120 -0.000 0.000 0.292 61 V C 0.250 176.325 176.094 -0.032 0.000 1.055 61 V CA -0.841 61.433 62.300 -0.043 0.000 1.023 61 V CB 0.854 32.658 31.823 -0.032 0.000 0.992 61 V HN 0.819 nan 8.190 nan 0.000 0.480 62 A N 4.569 127.370 122.820 -0.032 0.000 2.462 62 A HA 0.568 4.888 4.320 -0.000 0.000 0.243 62 A C 0.830 178.412 177.584 -0.003 0.000 1.076 62 A CA 0.341 52.373 52.037 -0.009 0.000 0.773 62 A CB -0.148 18.855 19.000 0.006 0.000 1.010 62 A HN 1.769 nan 8.150 nan 0.000 0.493 63 S N 2.224 117.938 115.700 0.024 0.000 2.652 63 S HA 0.326 4.795 4.470 -0.000 0.000 0.270 63 S C 0.983 175.623 174.600 0.067 0.000 1.243 63 S CA 0.050 58.274 58.200 0.040 0.000 0.999 63 S CB 0.640 63.863 63.200 0.038 0.000 0.973 63 S HN 0.738 nan 8.310 nan 0.000 0.544 64 M N 0.945 120.599 119.600 0.089 0.000 2.202 64 M HA -0.046 4.433 4.480 -0.000 0.000 0.262 64 M C 1.769 178.128 176.300 0.097 0.000 1.063 64 M CA 1.712 57.084 55.300 0.119 0.000 1.097 64 M CB -1.031 31.634 32.600 0.107 0.000 1.382 64 M HN 0.934 nan 8.290 nan 0.000 0.413 65 E N -0.596 119.648 120.200 0.074 0.000 2.072 65 E HA -0.177 4.172 4.350 -0.000 0.000 0.190 65 E C 1.919 178.567 176.600 0.080 0.000 0.982 65 E CA 1.481 57.922 56.400 0.067 0.000 0.803 65 E CB -0.067 29.664 29.700 0.051 0.000 0.755 65 E HN 0.619 nan 8.360 nan 0.000 0.453 66 E N 0.203 120.450 120.200 0.078 0.000 2.047 66 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 66 E C 2.094 178.770 176.600 0.126 0.000 0.987 66 E CA 1.080 57.533 56.400 0.088 0.000 0.799 66 E CB -0.072 29.670 29.700 0.070 0.000 0.752 66 E HN 0.284 nan 8.360 nan 0.000 0.449 67 M N 0.463 120.148 119.600 0.142 0.000 2.159 67 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 67 M C 2.365 178.813 176.300 0.247 0.000 1.063 67 M CA 1.181 56.614 55.300 0.223 0.000 1.110 67 M CB -0.176 32.541 32.600 0.194 0.000 1.374 67 M HN 0.076 nan 8.290 nan 0.000 0.411 68 A N 0.394 123.317 122.820 0.172 0.000 2.216 68 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 68 A C 2.090 179.741 177.584 0.111 0.000 1.160 68 A CA 1.596 53.716 52.037 0.137 0.000 0.725 68 A CB -1.103 17.956 19.000 0.099 0.000 0.784 68 A HN 0.615 nan 8.150 nan 0.000 0.472 69 T N -4.574 110.057 114.554 0.129 0.000 3.007 69 T HA -0.020 4.330 4.350 -0.000 0.000 0.270 69 T C 1.190 175.984 174.700 0.157 0.000 1.107 69 T CA 1.417 63.589 62.100 0.121 0.000 1.118 69 T CB -0.239 68.701 68.868 0.120 0.000 0.889 69 T HN 0.455 nan 8.240 nan 0.000 0.506 70 F N 0.636 120.559 119.950 -0.046 0.000 2.455 70 F HA 0.359 4.886 4.527 -0.000 0.000 0.278 70 F C 0.523 176.207 175.800 -0.194 0.000 0.887 70 F CA -0.832 57.060 58.000 -0.180 0.000 1.104 70 F CB 0.367 39.177 39.000 -0.317 0.000 0.949 70 F HN 0.058 nan 8.300 nan 0.000 0.750 71 H N 1.902 120.892 119.070 -0.133 0.000 2.582 71 H HA 0.276 4.832 4.556 -0.000 0.000 0.345 71 H C 0.429 175.728 175.328 -0.047 0.000 1.104 71 H CA 0.530 56.477 56.048 -0.167 0.000 1.390 71 H CB 1.031 30.870 29.762 0.130 0.000 1.461 71 H HN 0.167 nan 8.280 nan 0.000 0.551 72 T N -0.279 114.326 114.554 0.085 0.000 2.898 72 T HA -0.012 4.338 4.350 -0.000 0.000 0.301 72 T C 1.107 175.876 174.700 0.115 0.000 1.049 72 T CA -0.693 61.454 62.100 0.078 0.000 1.095 72 T CB 0.901 69.812 68.868 0.072 0.000 0.976 72 T HN 0.439 nan 8.240 nan 0.000 0.539 73 D N 1.500 121.941 120.400 0.067 0.000 2.117 73 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 73 D C 2.370 178.674 176.300 0.007 0.000 0.987 73 D CA 1.553 55.576 54.000 0.037 0.000 0.829 73 D CB -0.473 40.341 40.800 0.023 0.000 0.961 73 D HN 0.782 nan 8.370 nan 0.000 0.460 74 A N 0.825 123.669 122.820 0.040 0.000 1.873 74 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 74 A C 2.209 179.705 177.584 -0.147 0.000 1.193 74 A CA 1.620 53.673 52.037 0.027 0.000 0.629 74 A CB -1.208 17.892 19.000 0.166 0.000 0.826 74 A HN 0.339 nan 8.150 nan 0.000 0.447 75 Y N 0.474 120.640 120.300 -0.223 0.000 2.145 75 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 75 Y C 2.014 177.763 175.900 -0.252 0.000 1.145 75 Y CA 1.773 59.619 58.100 -0.424 0.000 1.148 75 Y CB -0.484 37.915 38.460 -0.102 0.000 0.981 75 Y HN 0.215 nan 8.280 nan 0.000 0.507 76 L N -0.130 120.950 121.223 -0.238 0.000 2.042 76 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 76 L C 2.611 179.286 176.870 -0.324 0.000 1.076 76 L CA 1.403 56.111 54.840 -0.220 0.000 0.749 76 L CB -0.673 41.407 42.059 0.034 0.000 0.893 76 L HN 0.260 nan 8.230 nan 0.000 0.432 77 Q N -0.841 118.795 119.800 -0.273 0.000 2.050 77 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 77 Q C 2.117 177.896 176.000 -0.369 0.000 0.980 77 Q CA 1.857 57.481 55.803 -0.297 0.000 0.840 77 Q CB -0.646 27.987 28.738 -0.175 0.000 0.898 77 Q HN 0.569 nan 8.270 nan 0.000 0.424 78 H N 0.744 119.515 119.070 -0.497 0.000 2.321 78 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 78 H C 2.068 177.106 175.328 -0.484 0.000 1.087 78 H CA 1.513 57.247 56.048 -0.523 0.000 1.319 78 H CB -0.334 28.977 29.762 -0.751 0.000 1.379 78 H HN 0.117 nan 8.280 nan 0.000 0.501 79 L N 0.133 121.017 121.223 -0.564 0.000 1.990 79 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 79 L C 2.620 179.226 176.870 -0.441 0.000 1.072 79 L CA 2.178 56.752 54.840 -0.443 0.000 0.755 79 L CB -0.521 41.326 42.059 -0.354 0.000 0.889 79 L HN 0.505 nan 8.230 nan 0.000 0.432 80 Q N -0.110 119.253 119.800 -0.728 0.000 2.135 80 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 80 Q C 2.181 177.836 176.000 -0.575 0.000 0.981 80 Q CA 1.997 57.181 55.803 -1.031 0.000 0.856 80 Q CB 0.044 27.868 28.738 -1.522 0.000 0.902 80 Q HN 0.370 nan 8.270 nan 0.000 0.425 81 K N -0.206 119.890 120.400 -0.507 0.000 1.984 81 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 81 K C 1.981 178.371 176.600 -0.350 0.000 1.046 81 K CA 1.611 57.666 56.287 -0.387 0.000 0.934 81 K CB -0.135 32.142 32.500 -0.372 0.000 0.717 81 K HN 0.265 nan 8.250 nan 0.000 0.438 82 V N -0.916 118.722 119.914 -0.460 0.000 2.759 82 V HA -0.123 3.997 4.120 -0.000 0.000 0.256 82 V C 2.059 178.021 176.094 -0.220 0.000 1.080 82 V CA 2.084 64.186 62.300 -0.330 0.000 1.101 82 V CB -0.454 31.130 31.823 -0.399 0.000 0.698 82 V HN 0.361 nan 8.190 nan 0.000 0.477 83 S N -0.770 114.784 115.700 -0.244 0.000 2.453 83 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 83 S C 2.041 176.541 174.600 -0.165 0.000 1.005 83 S CA 1.148 59.235 58.200 -0.188 0.000 0.949 83 S CB -0.372 62.733 63.200 -0.159 0.000 0.774 83 S HN 0.706 nan 8.310 nan 0.000 0.510 84 Q N 1.073 120.770 119.800 -0.172 0.000 1.998 84 Q HA -0.136 4.204 4.340 -0.000 0.000 0.209 84 Q C 1.133 177.075 176.000 -0.096 0.000 1.002 84 Q CA 1.896 57.619 55.803 -0.133 0.000 0.858 84 Q CB -0.424 28.237 28.738 -0.128 0.000 0.932 84 Q HN 0.731 nan 8.270 nan 0.000 0.416 85 E N -1.872 118.280 120.200 -0.081 0.000 2.758 85 E HA 0.311 4.661 4.350 -0.000 0.000 0.215 85 E C -0.097 176.478 176.600 -0.041 0.000 0.985 85 E CA 0.237 56.606 56.400 -0.052 0.000 1.102 85 E CB 1.098 30.776 29.700 -0.037 0.000 1.042 85 E HN 0.451 nan 8.360 nan 0.000 0.480 86 G N 2.853 111.619 108.800 -0.057 0.000 2.289 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 86 G C -0.455 174.438 174.900 -0.013 0.000 1.089 86 G CA 0.211 45.288 45.100 -0.037 0.000 0.939 86 G HN 0.279 nan 8.290 nan 0.000 0.499 87 D N 0.090 120.478 120.400 -0.020 0.000 2.348 87 D HA 0.325 4.965 4.640 -0.000 0.000 0.259 87 D C 0.692 177.024 176.300 0.054 0.000 1.296 87 D CA -0.347 53.667 54.000 0.022 0.000 0.931 87 D CB 0.577 41.398 40.800 0.036 0.000 1.067 87 D HN 0.123 nan 8.370 nan 0.000 0.503 88 D N 2.522 122.961 120.400 0.066 0.000 2.427 88 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 88 D C -0.326 176.037 176.300 0.105 0.000 1.157 88 D CA -0.106 53.949 54.000 0.091 0.000 0.828 88 D CB 0.343 41.189 40.800 0.077 0.000 0.974 88 D HN 0.302 nan 8.370 nan 0.000 0.498 89 D N -1.556 118.910 120.400 0.109 0.000 2.527 89 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 89 D C -0.001 176.364 176.300 0.109 0.000 1.217 89 D CA -0.311 53.744 54.000 0.092 0.000 0.819 89 D CB -0.052 40.780 40.800 0.053 0.000 1.061 89 D HN 0.269 nan 8.370 nan 0.000 0.515 90 H N 2.313 121.437 119.070 0.090 0.000 2.964 90 H HA 0.047 4.603 4.556 -0.000 0.000 0.328 90 H C -1.066 174.342 175.328 0.134 0.000 1.030 90 H CA -0.711 55.412 56.048 0.125 0.000 1.445 90 H CB 1.284 31.161 29.762 0.192 0.000 1.449 90 H HN -0.113 nan 8.280 nan 0.000 0.581 91 P HA -0.142 nan 4.420 nan 0.000 0.222 91 P C 0.223 177.585 177.300 0.103 0.000 1.147 91 P CA 1.150 64.236 63.100 -0.024 0.000 0.790 91 P CB 0.550 32.176 31.700 -0.122 0.000 0.780 92 D N -0.881 119.725 120.400 0.343 0.000 2.354 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.209 92 D C 1.917 178.282 176.300 0.108 0.000 1.015 92 D CA 0.330 54.456 54.000 0.209 0.000 0.867 92 D CB 0.086 41.043 40.800 0.261 0.000 0.933 92 D HN 0.081 nan 8.370 nan 0.000 0.520 93 S N 1.241 117.152 115.700 0.353 0.000 2.374 93 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 93 S C 2.018 176.755 174.600 0.227 0.000 1.037 93 S CA 0.458 58.910 58.200 0.421 0.000 1.024 93 S CB -0.124 63.354 63.200 0.463 0.000 0.861 93 S HN 0.360 nan 8.310 nan 0.000 0.456 94 I N 1.488 122.139 120.570 0.134 0.000 2.264 94 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 94 I C 2.081 178.198 176.117 0.001 0.000 1.111 94 I CA 1.611 62.955 61.300 0.073 0.000 1.382 94 I CB -0.146 37.882 38.000 0.047 0.000 1.060 94 I HN 0.336 nan 8.210 nan 0.000 0.418 95 E N -0.394 119.740 120.200 -0.111 0.000 2.204 95 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 95 E C 0.998 177.416 176.600 -0.305 0.000 0.989 95 E CA 0.931 57.172 56.400 -0.264 0.000 0.824 95 E CB -0.014 29.412 29.700 -0.457 0.000 0.756 95 E HN 0.575 nan 8.360 nan 0.000 0.477 96 Y N -0.312 119.991 120.300 0.004 0.000 2.532 96 Y HA 0.239 4.789 4.550 0.000 0.000 0.283 96 Y C 1.538 177.509 175.900 0.119 0.000 1.181 96 Y CA 0.275 58.426 58.100 0.086 0.000 1.256 96 Y CB 0.581 39.152 38.460 0.184 0.000 1.112 96 Y HN 0.081 nan 8.280 nan 0.000 0.521 97 G N -0.408 108.490 108.800 0.163 0.000 2.184 97 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 97 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 97 G C 0.090 175.080 174.900 0.149 0.000 0.975 97 G CA -0.029 45.144 45.100 0.120 0.000 0.642 97 G HN 0.115 nan 8.290 nan 0.000 0.536 98 L N 0.389 121.754 121.223 0.235 0.000 2.439 98 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 98 L C 1.276 178.255 176.870 0.182 0.000 1.179 98 L CA 1.721 56.700 54.840 0.232 0.000 0.828 98 L CB 0.310 42.561 42.059 0.320 0.000 1.106 98 L HN 0.986 nan 8.230 nan 0.000 0.467 99 G N 1.466 110.365 108.800 0.165 0.000 2.534 99 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.142 99 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.142 99 G C 0.057 175.064 174.900 0.179 0.000 1.178 99 G CA 0.092 45.292 45.100 0.166 0.000 1.037 99 G HN 0.382 nan 8.290 nan 0.000 0.474 100 Y N 1.516 121.851 120.300 0.059 0.000 2.070 100 Y HA -0.042 4.507 4.550 -0.000 0.000 0.280 100 Y C 2.620 178.558 175.900 0.064 0.000 1.148 100 Y CA 2.929 61.057 58.100 0.048 0.000 1.125 100 Y CB -0.255 38.225 38.460 0.033 0.000 0.975 100 Y HN 0.365 nan 8.280 nan 0.000 0.492 101 D N -1.065 119.323 120.400 -0.021 0.000 2.144 101 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 101 D C 0.309 176.636 176.300 0.045 0.000 0.978 101 D CA 1.294 55.289 54.000 -0.008 0.000 0.833 101 D CB -0.262 40.513 40.800 -0.042 0.000 0.961 101 D HN 0.215 nan 8.370 nan 0.000 0.470 102 C N 3.179 122.476 119.300 -0.005 0.000 3.169 102 C HA 0.303 4.763 4.460 -0.000 0.000 0.232 102 C C -2.258 172.832 174.990 0.167 0.000 1.316 102 C CA -1.608 57.369 59.018 -0.067 0.000 1.545 102 C CB 0.455 27.971 27.740 -0.372 0.000 1.785 102 C HN 0.140 nan 8.230 nan 0.000 0.454 103 P HA 0.134 nan 4.420 nan 0.000 0.269 103 P C -0.074 177.371 177.300 0.242 0.000 1.215 103 P CA 0.494 63.703 63.100 0.181 0.000 0.780 103 P CB 0.953 32.709 31.700 0.094 0.000 0.898 104 A N 2.178 125.095 122.820 0.162 0.000 3.118 104 A HA 0.242 4.562 4.320 -0.000 0.000 0.256 104 A C 0.972 178.567 177.584 0.019 0.000 1.667 104 A CA -0.226 51.868 52.037 0.094 0.000 1.338 104 A CB -1.564 17.477 19.000 0.068 0.000 1.127 104 A HN 0.592 nan 8.150 nan 0.000 0.634 105 T N -0.564 113.992 114.554 0.003 0.000 2.916 105 T HA 0.281 4.631 4.350 -0.000 0.000 0.303 105 T C 0.252 174.923 174.700 -0.048 0.000 1.025 105 T CA -0.137 61.958 62.100 -0.008 0.000 1.142 105 T CB 0.328 69.200 68.868 0.008 0.000 0.947 105 T HN 0.745 nan 8.240 nan 0.000 0.544 106 E N 2.303 122.482 120.200 -0.035 0.000 2.414 106 E HA 0.355 4.704 4.350 -0.000 0.000 0.263 106 E C 1.272 177.791 176.600 -0.134 0.000 1.000 106 E CA -0.064 56.290 56.400 -0.077 0.000 0.914 106 E CB -0.398 29.274 29.700 -0.048 0.000 0.948 106 E HN 1.185 nan 8.360 nan 0.000 0.444 107 G N 3.417 112.059 108.800 -0.262 0.000 2.176 107 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 107 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 107 G C 0.608 174.923 174.900 -0.974 0.000 0.979 107 G CA 0.208 44.970 45.100 -0.564 0.000 0.641 107 G HN 0.662 nan 8.290 nan 0.000 0.530 108 I N 0.389 120.643 120.570 -0.528 0.000 2.248 108 I HA -0.018 4.152 4.170 -0.000 0.000 0.248 108 I C 2.164 178.042 176.117 -0.398 0.000 1.107 108 I CA 2.135 63.171 61.300 -0.440 0.000 1.373 108 I CB -0.454 37.262 38.000 -0.474 0.000 1.055 108 I HN 0.357 nan 8.210 nan 0.000 0.418 109 F N 1.404 121.102 119.950 -0.421 0.000 2.134 109 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 109 F C 2.203 177.844 175.800 -0.265 0.000 1.097 109 F CA 2.047 59.863 58.000 -0.307 0.000 1.264 109 F CB -0.485 38.347 39.000 -0.280 0.000 1.001 109 F HN 0.170 nan 8.300 nan 0.000 0.479 110 D N -0.821 119.375 120.400 -0.341 0.000 2.144 110 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 110 D C 2.121 178.282 176.300 -0.231 0.000 0.978 110 D CA 1.350 55.154 54.000 -0.327 0.000 0.833 110 D CB -0.528 40.091 40.800 -0.302 0.000 0.961 110 D HN 0.337 nan 8.370 nan 0.000 0.470 111 Y N 1.401 121.607 120.300 -0.157 0.000 2.220 111 Y HA 0.057 4.607 4.550 -0.000 0.000 0.291 111 Y C 2.580 178.406 175.900 -0.123 0.000 1.129 111 Y CA 0.155 58.179 58.100 -0.127 0.000 1.161 111 Y CB -1.196 37.162 38.460 -0.170 0.000 0.997 111 Y HN -0.094 nan 8.280 nan 0.000 0.522 112 A N 0.337 123.113 122.820 -0.073 0.000 1.902 112 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 112 A C 2.485 180.009 177.584 -0.101 0.000 1.181 112 A CA 2.027 54.020 52.037 -0.074 0.000 0.623 112 A CB -1.180 17.743 19.000 -0.129 0.000 0.818 112 A HN 0.390 nan 8.150 nan 0.000 0.443 113 A N -0.408 122.237 122.820 -0.292 0.000 1.969 113 A HA 0.251 4.570 4.320 -0.000 0.000 0.218 113 A C 2.434 179.972 177.584 -0.076 0.000 1.169 113 A CA 1.783 53.660 52.037 -0.267 0.000 0.635 113 A CB -0.799 17.917 19.000 -0.475 0.000 0.810 113 A HN 0.971 nan 8.150 nan 0.000 0.445 114 A N 0.057 122.879 122.820 0.003 0.000 1.898 114 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 114 A C 2.092 179.791 177.584 0.193 0.000 1.181 114 A CA 1.410 53.515 52.037 0.114 0.000 0.620 114 A CB -0.517 18.633 19.000 0.251 0.000 0.819 114 A HN 0.478 nan 8.150 nan 0.000 0.442 115 I N -0.401 120.336 120.570 0.278 0.000 2.202 115 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 115 I C 2.729 178.970 176.117 0.205 0.000 1.091 115 I CA 1.045 62.558 61.300 0.355 0.000 1.368 115 I CB -0.717 37.512 38.000 0.380 0.000 1.058 115 I HN 0.388 nan 8.210 nan 0.000 0.410 116 G N 0.736 109.629 108.800 0.155 0.000 2.446 116 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 116 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 116 G C 1.727 176.664 174.900 0.062 0.000 1.168 116 G CA 0.896 46.073 45.100 0.128 0.000 0.771 116 G HN 0.494 nan 8.290 nan 0.000 0.551 117 G N 1.033 109.842 108.800 0.016 0.000 2.422 117 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 117 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 117 G C 2.048 176.900 174.900 -0.081 0.000 1.146 117 G CA 1.516 46.598 45.100 -0.030 0.000 0.769 117 G HN 0.664 nan 8.290 nan 0.000 0.547 118 A N 0.283 123.019 122.820 -0.139 0.000 1.902 118 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 118 A C 2.518 180.031 177.584 -0.119 0.000 1.181 118 A CA 2.454 54.338 52.037 -0.255 0.000 0.623 118 A CB -0.841 17.881 19.000 -0.463 0.000 0.818 118 A HN 0.296 nan 8.150 nan 0.000 0.443 119 T N -0.035 114.502 114.554 -0.027 0.000 2.904 119 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 119 T C 1.754 176.452 174.700 -0.004 0.000 1.059 119 T CA 1.169 63.265 62.100 -0.006 0.000 1.137 119 T CB -0.299 68.596 68.868 0.045 0.000 0.879 119 T HN 0.413 nan 8.240 nan 0.000 0.467 120 I N 1.277 121.850 120.570 0.005 0.000 2.252 120 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 120 I C 2.649 178.764 176.117 -0.004 0.000 1.102 120 I CA 1.064 62.373 61.300 0.015 0.000 1.385 120 I CB -0.556 37.459 38.000 0.024 0.000 1.064 120 I HN 0.230 nan 8.210 nan 0.000 0.414 121 T N 0.862 115.395 114.554 -0.035 0.000 2.746 121 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 121 T C 2.062 176.741 174.700 -0.035 0.000 1.039 121 T CA 1.434 63.507 62.100 -0.045 0.000 1.142 121 T CB -0.311 68.504 68.868 -0.088 0.000 0.866 121 T HN 0.475 nan 8.240 nan 0.000 0.444 122 A N 1.505 124.296 122.820 -0.048 0.000 1.877 122 A HA 0.119 4.438 4.320 -0.000 0.000 0.216 122 A C 2.657 180.235 177.584 -0.010 0.000 1.186 122 A CA 1.904 53.914 52.037 -0.044 0.000 0.620 122 A CB -1.142 17.814 19.000 -0.072 0.000 0.822 122 A HN 0.514 nan 8.150 nan 0.000 0.443 123 A N -1.160 121.665 122.820 0.008 0.000 1.902 123 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 123 A C 2.145 179.771 177.584 0.070 0.000 1.181 123 A CA 2.097 54.161 52.037 0.045 0.000 0.623 123 A CB -0.530 18.504 19.000 0.057 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 Q N -0.210 119.617 119.800 0.045 0.000 2.135 124 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 124 Q C 1.976 178.003 176.000 0.045 0.000 0.981 124 Q CA 2.282 58.111 55.803 0.044 0.000 0.856 124 Q CB -1.061 27.691 28.738 0.022 0.000 0.902 124 Q HN 0.655 nan 8.270 nan 0.000 0.425 125 C N -0.509 118.811 119.300 0.032 0.000 2.425 125 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 125 C C 2.353 177.377 174.990 0.057 0.000 1.280 125 C CA 0.290 59.327 59.018 0.032 0.000 1.744 125 C CB -1.088 26.661 27.740 0.016 0.000 1.989 125 C HN 0.476 nan 8.230 nan 0.000 0.491 126 L N 0.632 121.901 121.223 0.076 0.000 2.056 126 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 126 L C 2.271 179.268 176.870 0.212 0.000 1.078 126 L CA 1.703 56.617 54.840 0.124 0.000 0.749 126 L CB -1.225 40.895 42.059 0.102 0.000 0.901 126 L HN 0.345 nan 8.230 nan 0.000 0.433 127 I N -0.273 120.418 120.570 0.201 0.000 2.226 127 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 127 I C 1.371 177.517 176.117 0.048 0.000 1.100 127 I CA 1.184 62.563 61.300 0.132 0.000 1.374 127 I CB -0.314 37.731 38.000 0.075 0.000 1.057 127 I HN 0.226 nan 8.210 nan 0.000 0.413 128 D N 0.972 121.400 120.400 0.047 0.000 2.352 128 D HA 0.028 4.668 4.640 -0.000 0.000 0.232 128 D C 1.613 177.933 176.300 0.032 0.000 1.055 128 D CA 0.893 54.908 54.000 0.025 0.000 0.891 128 D CB -0.075 40.738 40.800 0.022 0.000 0.897 128 D HN 0.474 nan 8.370 nan 0.000 0.529 129 G N 1.509 110.343 108.800 0.056 0.000 2.180 129 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.263 129 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.263 129 G C 0.935 175.862 174.900 0.045 0.000 0.989 129 G CA 0.767 45.902 45.100 0.057 0.000 0.692 129 G HN 0.429 nan 8.290 nan 0.000 0.526 130 M N -0.227 119.398 119.600 0.041 0.000 2.460 130 M HA 0.183 4.662 4.480 -0.000 0.000 0.263 130 M C 1.232 177.552 176.300 0.033 0.000 1.071 130 M CA 1.929 57.248 55.300 0.033 0.000 1.096 130 M CB -0.274 32.344 32.600 0.030 0.000 1.408 130 M HN 1.046 nan 8.290 nan 0.000 0.463 131 C N -3.017 116.307 119.300 0.039 0.000 3.216 131 C HA 0.416 4.876 4.460 -0.000 0.000 0.346 131 C C 0.330 175.342 174.990 0.037 0.000 1.384 131 C CA -1.103 57.934 59.018 0.032 0.000 1.208 131 C CB 1.124 28.878 27.740 0.024 0.000 1.483 131 C HN 0.217 nan 8.230 nan 0.000 0.453 132 K N -0.026 120.388 120.400 0.024 0.000 2.367 132 K HA 0.369 4.689 4.320 -0.000 0.000 0.195 132 K C -0.145 176.453 176.600 -0.003 0.000 1.060 132 K CA 0.611 56.910 56.287 0.021 0.000 1.022 132 K CB 0.894 33.406 32.500 0.021 0.000 0.894 132 K HN 0.632 nan 8.250 nan 0.000 0.540 133 V N 1.250 121.157 119.914 -0.011 0.000 2.577 133 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 133 V C -1.017 175.051 176.094 -0.042 0.000 1.042 133 V CA -1.211 61.067 62.300 -0.036 0.000 0.872 133 V CB 1.681 33.480 31.823 -0.040 0.000 0.998 133 V HN 0.122 nan 8.190 nan 0.000 0.423 134 A N 6.075 128.853 122.820 -0.071 0.000 2.343 134 A HA 0.943 5.262 4.320 -0.000 0.000 0.316 134 A C -0.910 176.574 177.584 -0.166 0.000 1.104 134 A CA -0.511 51.477 52.037 -0.081 0.000 0.768 134 A CB 0.988 19.952 19.000 -0.060 0.000 1.213 134 A HN 0.768 nan 8.150 nan 0.000 0.456 135 I N 2.030 122.481 120.570 -0.198 0.000 2.433 135 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 135 I C -0.329 175.546 176.117 -0.403 0.000 1.001 135 I CA -0.611 60.446 61.300 -0.405 0.000 1.119 135 I CB 2.163 39.885 38.000 -0.462 0.000 1.289 135 I HN 0.659 nan 8.210 nan 0.000 0.438 136 N N 5.107 123.528 118.700 -0.466 0.000 2.707 136 N HA 0.216 4.955 4.740 -0.000 0.000 0.249 136 N C -0.092 175.284 175.510 -0.224 0.000 1.299 136 N CA -0.588 52.311 53.050 -0.251 0.000 0.769 136 N CB 0.423 38.838 38.487 -0.120 0.000 1.236 136 N HN 0.593 nan 8.380 nan 0.000 0.524 137 W N 1.204 122.416 121.300 -0.147 0.000 2.387 137 W HA -0.048 4.612 4.660 -0.000 0.000 0.272 137 W C 1.459 177.839 176.519 -0.232 0.000 1.224 137 W CA 0.184 57.320 57.345 -0.348 0.000 1.210 137 W CB 0.375 29.753 29.460 -0.137 0.000 1.125 137 W HN 0.391 nan 8.180 nan 0.000 0.572 138 S N -0.535 115.306 115.700 0.234 0.000 2.593 138 S HA 0.159 4.629 4.470 -0.000 0.000 0.217 138 S C 1.066 175.878 174.600 0.353 0.000 0.966 138 S CA 0.279 58.654 58.200 0.291 0.000 0.914 138 S CB -0.189 63.112 63.200 0.167 0.000 0.776 138 S HN 0.232 nan 8.310 nan 0.000 0.523 139 G N -0.141 108.741 108.800 0.136 0.000 2.606 139 G HA2 0.507 4.466 3.960 -0.000 0.000 0.262 139 G HA3 0.507 4.466 3.960 -0.000 0.000 0.262 139 G C 0.656 175.331 174.900 -0.376 0.000 1.394 139 G CA -0.133 44.998 45.100 0.053 0.000 1.044 139 G HN 0.635 nan 8.290 nan 0.000 0.553 140 G N -2.536 106.066 108.800 -0.330 0.000 2.134 140 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 140 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 140 G C 0.061 174.599 174.900 -0.603 0.000 0.993 140 G CA 0.074 44.918 45.100 -0.426 0.000 0.669 140 G HN 0.552 nan 8.290 nan 0.000 0.519 141 W N 2.130 123.522 121.300 0.154 0.000 1.606 141 W HA 0.464 5.124 4.660 -0.000 0.000 0.455 141 W C 1.670 178.363 176.519 0.289 0.000 0.711 141 W CA -0.096 57.378 57.345 0.215 0.000 1.876 141 W CB -0.764 28.839 29.460 0.238 0.000 1.776 141 W HN 0.595 nan 8.180 nan 0.000 0.229 142 H N -0.452 118.734 119.070 0.194 0.000 2.546 142 H HA 0.112 4.668 4.556 -0.000 0.000 0.277 142 H C 1.809 177.212 175.328 0.124 0.000 1.004 142 H CA 0.699 56.833 56.048 0.144 0.000 1.231 142 H CB 0.248 30.113 29.762 0.172 0.000 1.382 142 H HN 0.394 nan 8.280 nan 0.000 0.580 143 A N 1.311 124.339 122.820 0.347 0.000 2.132 143 A HA 0.438 4.758 4.320 -0.000 0.000 0.213 143 A C 1.509 179.185 177.584 0.154 0.000 1.154 143 A CA 0.210 52.323 52.037 0.126 0.000 0.753 143 A CB -0.234 18.880 19.000 0.189 0.000 0.826 143 A HN 0.544 nan 8.150 nan 0.000 0.469 144 A N 1.055 124.025 122.820 0.250 0.000 2.511 144 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 144 A C 0.283 178.049 177.584 0.303 0.000 1.069 144 A CA 0.001 52.196 52.037 0.264 0.000 0.763 144 A CB 0.188 19.423 19.000 0.392 0.000 1.001 144 A HN 0.255 nan 8.150 nan 0.000 0.498 145 K N 1.340 121.845 120.400 0.175 0.000 2.132 145 K HA 0.206 4.526 4.320 -0.000 0.000 0.241 145 K C 1.280 177.870 176.600 -0.017 0.000 1.000 145 K CA -0.416 55.947 56.287 0.126 0.000 0.911 145 K CB 1.103 33.596 32.500 -0.012 0.000 1.093 145 K HN 0.794 nan 8.250 nan 0.000 0.460 146 K N 0.138 120.277 120.400 -0.435 0.000 2.103 146 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 146 K C 0.300 176.756 176.600 -0.241 0.000 1.048 146 K CA 2.148 57.905 56.287 -0.883 0.000 0.930 146 K CB -0.054 31.888 32.500 -0.929 0.000 0.716 146 K HN 0.535 nan 8.250 nan 0.000 0.444 147 D N -0.085 120.170 120.400 -0.242 0.000 2.650 147 D HA 0.148 4.788 4.640 -0.000 0.000 0.265 147 D C -0.812 175.273 176.300 -0.358 0.000 1.339 147 D CA -0.422 53.473 54.000 -0.174 0.000 0.816 147 D CB 0.287 41.102 40.800 0.024 0.000 1.091 147 D HN 0.458 nan 8.370 nan 0.000 0.483 148 E N 0.072 119.865 120.200 -0.678 0.000 2.388 148 E HA 0.528 4.878 4.350 -0.000 0.000 0.289 148 E C -1.548 174.836 176.600 -0.360 0.000 0.944 148 E CA -0.808 55.330 56.400 -0.436 0.000 0.792 148 E CB 1.832 31.448 29.700 -0.141 0.000 1.239 148 E HN 0.089 nan 8.360 nan 0.000 0.412 149 A N 2.459 125.196 122.820 -0.139 0.000 2.340 149 A HA 0.680 5.000 4.320 -0.000 0.000 0.268 149 A C -0.295 177.272 177.584 -0.029 0.000 1.100 149 A CA 0.138 52.167 52.037 -0.013 0.000 0.803 149 A CB 1.331 20.370 19.000 0.065 0.000 1.043 149 A HN 0.410 nan 8.150 nan 0.000 0.488 150 S N 0.047 115.727 115.700 -0.034 0.000 2.543 150 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 150 S C 0.186 174.781 174.600 -0.008 0.000 1.149 150 S CA 0.563 58.780 58.200 0.028 0.000 0.866 150 S CB 0.754 64.017 63.200 0.105 0.000 1.111 150 S HN 2.651 nan 8.310 nan 0.000 0.457 151 G N 2.699 111.399 108.800 -0.168 0.000 2.421 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.300 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.300 151 G C 0.558 175.134 174.900 -0.541 0.000 0.974 151 G CA 0.786 45.452 45.100 -0.724 0.000 1.062 151 G HN 1.576 nan 8.290 nan 0.000 0.514 152 F N -4.694 115.132 119.950 -0.206 0.000 2.748 152 F HA -0.303 4.224 4.527 -0.000 0.000 0.370 152 F C 1.185 176.842 175.800 -0.237 0.000 0.620 152 F CA 0.100 57.978 58.000 -0.202 0.000 1.233 152 F CB -2.104 36.883 39.000 -0.022 0.000 1.708 152 F HN 0.534 nan 8.300 nan 0.000 0.298 153 C N 0.626 119.933 119.300 0.012 0.000 2.303 153 C HA 0.482 4.942 4.460 -0.000 0.000 0.326 153 C C 1.104 176.062 174.990 -0.054 0.000 1.285 153 C CA -0.415 58.685 59.018 0.137 0.000 1.675 153 C CB 0.233 28.230 27.740 0.429 0.000 2.289 153 C HN 0.320 nan 8.230 nan 0.000 0.512 154 Y N 1.079 121.455 120.300 0.127 0.000 2.524 154 Y HA 0.444 4.994 4.550 -0.000 0.000 0.270 154 Y C 0.477 176.485 175.900 0.179 0.000 1.094 154 Y CA -0.006 58.194 58.100 0.167 0.000 1.276 154 Y CB 0.139 38.645 38.460 0.077 0.000 1.130 154 Y HN 0.430 nan 8.280 nan 0.000 0.536 155 L N 0.297 121.722 121.223 0.338 0.000 2.445 155 L HA 0.355 4.695 4.340 -0.000 0.000 0.262 155 L C -0.799 176.377 176.870 0.511 0.000 0.974 155 L CA -0.745 54.282 54.840 0.313 0.000 0.822 155 L CB 1.716 43.903 42.059 0.214 0.000 1.339 155 L HN -0.073 nan 8.230 nan 0.000 0.409 156 N N 2.648 121.784 118.700 0.727 0.000 2.868 156 N HA 0.033 4.773 4.740 -0.000 0.000 0.252 156 N C 0.537 176.219 175.510 0.288 0.000 1.130 156 N CA -0.011 53.301 53.050 0.436 0.000 1.026 156 N CB 0.548 39.196 38.487 0.267 0.000 1.335 156 N HN 0.722 nan 8.380 nan 0.000 0.516 157 D N 1.819 122.401 120.400 0.304 0.000 2.149 157 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 157 D C 1.358 177.731 176.300 0.123 0.000 0.990 157 D CA 0.807 54.937 54.000 0.216 0.000 0.839 157 D CB -0.110 40.839 40.800 0.247 0.000 0.948 157 D HN 0.367 nan 8.370 nan 0.000 0.460 158 A N 1.269 124.150 122.820 0.101 0.000 1.883 158 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 158 A C 2.736 180.306 177.584 -0.022 0.000 1.186 158 A CA 2.064 54.127 52.037 0.044 0.000 0.624 158 A CB -0.997 18.020 19.000 0.030 0.000 0.822 158 A HN 0.209 nan 8.150 nan 0.000 0.444 159 V N 0.210 120.064 119.914 -0.100 0.000 2.295 159 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 159 V C 2.579 178.655 176.094 -0.029 0.000 1.049 159 V CA 1.989 64.197 62.300 -0.153 0.000 1.024 159 V CB -0.831 30.545 31.823 -0.745 0.000 0.648 159 V HN 0.571 nan 8.190 nan 0.000 0.447 160 L N 0.337 121.559 121.223 -0.002 0.000 2.042 160 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 160 L C 2.653 179.569 176.870 0.076 0.000 1.076 160 L CA 1.817 56.699 54.840 0.070 0.000 0.749 160 L CB -1.226 40.903 42.059 0.116 0.000 0.893 160 L HN 0.485 nan 8.230 nan 0.000 0.432 161 G N 0.326 109.165 108.800 0.065 0.000 2.421 161 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 161 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 161 G C 1.591 176.528 174.900 0.061 0.000 1.171 161 G CA 0.644 45.779 45.100 0.058 0.000 0.775 161 G HN 0.260 nan 8.290 nan 0.000 0.543 162 I N 0.445 121.047 120.570 0.054 0.000 2.163 162 I HA -0.169 4.000 4.170 -0.000 0.000 0.243 162 I C 2.762 178.920 176.117 0.069 0.000 1.085 162 I CA 0.749 62.059 61.300 0.017 0.000 1.347 162 I CB -0.257 37.682 38.000 -0.101 0.000 1.044 162 I HN 0.125 nan 8.210 nan 0.000 0.408 163 L N 0.165 121.478 121.223 0.150 0.000 2.043 163 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 163 L C 2.781 179.719 176.870 0.114 0.000 1.075 163 L CA 1.311 56.247 54.840 0.159 0.000 0.752 163 L CB -0.577 41.576 42.059 0.156 0.000 0.891 163 L HN 0.237 nan 8.230 nan 0.000 0.432 164 R N 0.792 121.351 120.500 0.099 0.000 2.081 164 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 164 R C 2.106 178.474 176.300 0.113 0.000 1.131 164 R CA 1.591 57.745 56.100 0.090 0.000 0.960 164 R CB -0.729 29.617 30.300 0.076 0.000 0.856 164 R HN 0.275 nan 8.270 nan 0.000 0.436 165 L N 0.238 121.543 121.223 0.138 0.000 2.191 165 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 165 L C 2.300 179.332 176.870 0.271 0.000 1.103 165 L CA 0.853 55.842 54.840 0.249 0.000 0.769 165 L CB -0.379 41.791 42.059 0.185 0.000 0.908 165 L HN 0.129 nan 8.230 nan 0.000 0.438 166 R N 0.388 120.981 120.500 0.154 0.000 2.241 166 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 166 R C 2.151 178.496 176.300 0.076 0.000 1.101 166 R CA 0.825 56.996 56.100 0.118 0.000 0.995 166 R CB -0.379 29.977 30.300 0.093 0.000 0.870 166 R HN 0.437 nan 8.270 nan 0.000 0.463 167 R N -0.018 120.519 120.500 0.062 0.000 2.148 167 R HA -0.085 4.254 4.340 -0.000 0.000 0.227 167 R C 2.042 178.306 176.300 -0.060 0.000 1.103 167 R CA 1.193 57.299 56.100 0.010 0.000 0.983 167 R CB 0.061 30.369 30.300 0.014 0.000 0.874 167 R HN 0.100 nan 8.270 nan 0.000 0.451 168 K N -0.751 119.577 120.400 -0.120 0.000 2.474 168 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 168 K C -0.566 175.716 176.600 -0.531 0.000 1.248 168 K CA -0.006 56.049 56.287 -0.387 0.000 0.946 168 K CB 0.658 32.778 32.500 -0.632 0.000 1.102 168 K HN -0.125 nan 8.250 nan 0.000 0.541 169 F N 1.900 121.845 119.950 -0.009 0.000 2.443 169 F HA 0.295 4.822 4.527 -0.000 0.000 0.335 169 F C 1.149 176.931 175.800 -0.029 0.000 1.104 169 F CA -0.967 57.021 58.000 -0.020 0.000 1.013 169 F CB 1.642 40.635 39.000 -0.011 0.000 1.136 169 F HN -0.127 nan 8.300 nan 0.000 0.470 170 E N 1.676 121.943 120.200 0.112 0.000 2.047 170 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 170 E C 0.311 176.916 176.600 0.008 0.000 0.987 170 E CA 1.172 57.587 56.400 0.024 0.000 0.799 170 E CB 0.016 29.695 29.700 -0.035 0.000 0.752 170 E HN 0.532 nan 8.360 nan 0.000 0.449 171 R N 0.361 120.849 120.500 -0.020 0.000 2.513 171 R HA 0.402 4.741 4.340 -0.000 0.000 0.301 171 R C -0.616 175.735 176.300 0.085 0.000 0.968 171 R CA -0.458 55.607 56.100 -0.058 0.000 0.872 171 R CB 1.706 31.659 30.300 -0.579 0.000 1.177 171 R HN -0.063 nan 8.270 nan 0.000 0.444 172 I N 4.154 124.851 120.570 0.211 0.000 2.404 172 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 172 I C -0.675 175.594 176.117 0.253 0.000 0.992 172 I CA -1.010 60.373 61.300 0.138 0.000 1.149 172 I CB 1.522 39.519 38.000 -0.006 0.000 1.315 172 I HN 0.429 nan 8.210 nan 0.000 0.446 173 L N 7.953 129.307 121.223 0.217 0.000 2.287 173 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 173 L C -1.252 175.717 176.870 0.165 0.000 1.022 173 L CA -0.389 54.562 54.840 0.185 0.000 0.814 173 L CB 1.125 43.324 42.059 0.232 0.000 1.217 173 L HN 0.449 nan 8.230 nan 0.000 0.420 174 Y N 5.206 125.509 120.300 0.004 0.000 2.331 174 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 174 Y C -1.140 174.806 175.900 0.077 0.000 0.976 174 Y CA -0.730 57.386 58.100 0.026 0.000 1.137 174 Y CB 1.418 39.875 38.460 -0.005 0.000 1.172 174 Y HN 0.383 nan 8.280 nan 0.000 0.478 175 V N 6.763 126.414 119.914 -0.438 0.000 2.407 175 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 175 V C -0.888 174.907 176.094 -0.498 0.000 1.018 175 V CA -0.867 61.254 62.300 -0.298 0.000 0.842 175 V CB 1.530 33.328 31.823 -0.043 0.000 0.996 175 V HN 0.728 nan 8.190 nan 0.000 0.426 176 D N 4.766 124.976 120.400 -0.316 0.000 2.441 176 D HA 0.364 5.004 4.640 -0.000 0.000 0.231 176 D C 0.363 176.750 176.300 0.145 0.000 1.073 176 D CA -0.266 53.672 54.000 -0.103 0.000 0.850 176 D CB 1.775 42.659 40.800 0.140 0.000 1.062 176 D HN 0.451 nan 8.370 nan 0.000 0.524 177 L N 2.574 123.894 121.223 0.162 0.000 2.667 177 L HA 0.147 4.486 4.340 -0.000 0.000 0.232 177 L C 1.227 178.287 176.870 0.315 0.000 1.138 177 L CA -0.249 54.762 54.840 0.285 0.000 0.921 177 L CB 0.065 42.290 42.059 0.276 0.000 1.180 177 L HN 0.363 nan 8.230 nan 0.000 0.487 178 D N 0.779 121.353 120.400 0.291 0.000 2.378 178 D HA -0.084 4.556 4.640 -0.000 0.000 0.238 178 D C 1.086 177.593 176.300 0.346 0.000 1.180 178 D CA -0.109 54.074 54.000 0.304 0.000 0.895 178 D CB 1.749 42.735 40.800 0.309 0.000 1.192 178 D HN -0.016 nan 8.370 nan 0.000 0.438 179 L N 3.260 124.628 121.223 0.241 0.000 2.131 179 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 179 L C 0.377 177.282 176.870 0.059 0.000 1.092 179 L CA 1.690 56.500 54.840 -0.050 0.000 0.759 179 L CB -0.470 41.458 42.059 -0.218 0.000 0.903 179 L HN 0.407 nan 8.230 nan 0.000 0.435 180 H N -1.407 117.910 119.070 0.413 0.000 2.482 180 H HA 0.246 4.802 4.556 -0.000 0.000 0.344 180 H C -0.283 175.251 175.328 0.343 0.000 1.151 180 H CA -0.419 55.881 56.048 0.421 0.000 1.300 180 H CB 0.316 30.298 29.762 0.366 0.000 1.494 180 H HN 0.161 nan 8.280 nan 0.000 0.542 181 H N 1.157 120.259 119.070 0.054 0.000 2.964 181 H HA 0.023 4.579 4.556 -0.000 0.000 0.328 181 H C 0.455 175.643 175.328 -0.233 0.000 1.030 181 H CA -0.311 55.492 56.048 -0.408 0.000 1.445 181 H CB 0.517 29.863 29.762 -0.693 0.000 1.449 181 H HN 0.938 nan 8.280 nan 0.000 0.581 182 G N 4.717 113.319 108.800 -0.331 0.000 3.316 182 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.255 182 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.255 182 G C 0.914 175.425 174.900 -0.648 0.000 0.880 182 G CA -0.045 44.833 45.100 -0.371 0.000 1.956 182 G HN 0.833 nan 8.290 nan 0.000 0.634 183 D N 1.063 120.901 120.400 -0.937 0.000 2.117 183 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 183 D C 2.213 178.343 176.300 -0.282 0.000 0.987 183 D CA 1.230 54.826 54.000 -0.674 0.000 0.829 183 D CB -0.782 39.761 40.800 -0.428 0.000 0.961 183 D HN 0.267 nan 8.370 nan 0.000 0.460 184 G N 0.842 109.519 108.800 -0.205 0.000 2.459 184 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 184 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 184 G C 1.898 176.725 174.900 -0.122 0.000 1.183 184 G CA 1.676 46.736 45.100 -0.068 0.000 0.776 184 G HN 0.316 nan 8.290 nan 0.000 0.552 185 V N 0.794 120.612 119.914 -0.161 0.000 2.307 185 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 185 V C 2.567 178.612 176.094 -0.082 0.000 1.045 185 V CA 2.236 64.399 62.300 -0.228 0.000 1.024 185 V CB -0.548 30.970 31.823 -0.508 0.000 0.651 185 V HN 0.589 nan 8.190 nan 0.000 0.449 186 E N 0.141 120.314 120.200 -0.044 0.000 2.097 186 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 186 E C 1.860 178.465 176.600 0.008 0.000 1.000 186 E CA 1.942 58.368 56.400 0.043 0.000 0.804 186 E CB -0.139 29.598 29.700 0.061 0.000 0.740 186 E HN 0.670 nan 8.360 nan 0.000 0.454 187 D N -0.272 120.099 120.400 -0.048 0.000 2.087 187 D HA -0.142 4.498 4.640 -0.000 0.000 0.192 187 D C 1.891 178.156 176.300 -0.059 0.000 0.993 187 D CA 1.938 55.917 54.000 -0.036 0.000 0.828 187 D CB -0.279 40.515 40.800 -0.011 0.000 0.968 187 D HN 0.308 nan 8.370 nan 0.000 0.448 188 A N -0.569 122.139 122.820 -0.186 0.000 1.958 188 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 188 A C 1.500 178.712 177.584 -0.620 0.000 1.178 188 A CA 1.401 53.159 52.037 -0.465 0.000 0.642 188 A CB -0.764 17.547 19.000 -1.149 0.000 0.816 188 A HN 0.387 nan 8.150 nan 0.000 0.453 189 F N -0.505 119.428 119.950 -0.029 0.000 2.698 189 F HA 0.129 4.656 4.527 -0.000 0.000 0.304 189 F C 2.020 177.817 175.800 -0.005 0.000 1.108 189 F CA 0.319 58.319 58.000 0.001 0.000 1.263 189 F CB 0.165 39.146 39.000 -0.032 0.000 1.013 189 F HN 0.222 nan 8.300 nan 0.000 0.532 190 S N -0.406 115.320 115.700 0.044 0.000 2.419 190 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 190 S C 1.368 175.818 174.600 -0.249 0.000 1.016 190 S CA 1.185 59.301 58.200 -0.140 0.000 0.974 190 S CB -0.707 62.295 63.200 -0.330 0.000 0.786 190 S HN 0.344 nan 8.310 nan 0.000 0.492 191 F N 2.147 122.135 119.950 0.063 0.000 2.727 191 F HA 0.329 4.856 4.527 -0.000 0.000 0.302 191 F C 0.877 176.698 175.800 0.036 0.000 1.097 191 F CA -0.147 57.877 58.000 0.040 0.000 1.330 191 F CB -0.104 38.910 39.000 0.023 0.000 1.084 191 F HN 0.062 nan 8.300 nan 0.000 0.578 192 T N -0.714 113.960 114.554 0.201 0.000 2.875 192 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 192 T C 1.044 175.719 174.700 -0.041 0.000 0.995 192 T CA -0.265 61.912 62.100 0.128 0.000 1.060 192 T CB 1.620 70.638 68.868 0.249 0.000 0.967 192 T HN 0.139 nan 8.240 nan 0.000 0.476 193 S N 0.745 116.314 115.700 -0.217 0.000 2.559 193 S HA 0.159 4.629 4.470 -0.000 0.000 0.226 193 S C 1.336 175.817 174.600 -0.199 0.000 1.000 193 S CA -0.481 57.287 58.200 -0.721 0.000 0.948 193 S CB 0.087 62.681 63.200 -1.011 0.000 0.870 193 S HN 0.384 nan 8.310 nan 0.000 0.497 194 K N 1.260 121.658 120.400 -0.004 0.000 2.361 194 K HA 0.314 4.633 4.320 -0.000 0.000 0.196 194 K C -0.170 176.562 176.600 0.220 0.000 1.039 194 K CA 0.323 56.679 56.287 0.114 0.000 1.001 194 K CB 0.476 33.007 32.500 0.052 0.000 0.795 194 K HN 0.316 nan 8.250 nan 0.000 0.495 195 V N 2.054 122.027 119.914 0.097 0.000 2.525 195 V HA 0.341 4.460 4.120 -0.000 0.000 0.299 195 V C -0.588 175.444 176.094 -0.104 0.000 1.034 195 V CA -0.678 61.576 62.300 -0.076 0.000 0.863 195 V CB 1.879 33.328 31.823 -0.624 0.000 0.999 195 V HN 0.092 nan 8.190 nan 0.000 0.423 196 M N 5.077 124.504 119.600 -0.288 0.000 2.268 196 M HA 0.609 5.089 4.480 -0.000 0.000 0.344 196 M C -0.076 176.152 176.300 -0.121 0.000 1.106 196 M CA -0.168 54.899 55.300 -0.388 0.000 1.010 196 M CB 1.732 33.681 32.600 -1.086 0.000 1.649 196 M HN 0.803 nan 8.290 nan 0.000 0.443 197 T N 2.168 116.734 114.554 0.019 0.000 2.794 197 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 197 T C -0.698 174.091 174.700 0.148 0.000 0.987 197 T CA -0.794 61.421 62.100 0.192 0.000 0.993 197 T CB 1.246 70.274 68.868 0.267 0.000 0.939 197 T HN 0.444 nan 8.240 nan 0.000 0.449 198 V N 2.868 122.874 119.914 0.153 0.000 2.443 198 V HA 0.692 4.812 4.120 -0.000 0.000 0.293 198 V C -0.145 176.037 176.094 0.146 0.000 1.021 198 V CA -0.693 61.675 62.300 0.113 0.000 0.848 198 V CB 1.575 33.439 31.823 0.068 0.000 0.998 198 V HN 1.075 nan 8.190 nan 0.000 0.424 199 S N 5.375 121.211 115.700 0.226 0.000 2.561 199 S HA 0.804 5.274 4.470 -0.000 0.000 0.303 199 S C -1.230 173.538 174.600 0.280 0.000 1.110 199 S CA -0.448 57.961 58.200 0.349 0.000 1.034 199 S CB 1.128 64.679 63.200 0.585 0.000 1.010 199 S HN 0.470 nan 8.310 nan 0.000 0.482 200 L N 7.325 128.684 121.223 0.227 0.000 2.296 200 L HA 0.673 5.013 4.340 -0.000 0.000 0.286 200 L C 0.202 177.228 176.870 0.261 0.000 1.023 200 L CA -0.056 54.815 54.840 0.051 0.000 0.812 200 L CB 1.259 43.328 42.059 0.017 0.000 1.223 200 L HN 0.819 nan 8.230 nan 0.000 0.421 201 H N 1.321 120.601 119.070 0.349 0.000 2.967 201 H HA 0.325 4.881 4.556 -0.000 0.000 0.318 201 H C -1.309 174.261 175.328 0.402 0.000 1.375 201 H CA -1.180 55.094 56.048 0.377 0.000 1.132 201 H CB 1.419 31.392 29.762 0.351 0.000 1.848 201 H HN 0.387 nan 8.280 nan 0.000 0.524 202 K N 1.022 121.607 120.400 0.309 0.000 2.368 202 K HA 0.278 4.597 4.320 -0.000 0.000 0.282 202 K C -1.523 175.314 176.600 0.395 0.000 1.035 202 K CA -0.318 56.066 56.287 0.163 0.000 0.973 202 K CB 0.415 32.567 32.500 -0.580 0.000 0.957 202 K HN 0.429 nan 8.250 nan 0.000 0.474 203 F N 3.533 123.585 119.950 0.170 0.000 2.496 203 F HA 0.343 4.869 4.527 -0.001 0.000 0.341 203 F C -1.141 174.716 175.800 0.095 0.000 1.134 203 F CA -0.219 57.894 58.000 0.188 0.000 0.968 203 F CB 1.649 40.739 39.000 0.150 0.000 1.205 203 F HN 0.481 nan 8.300 nan 0.000 0.436 204 S N 6.679 122.180 115.700 -0.332 0.000 2.563 204 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 204 S C -3.034 171.430 174.600 -0.226 0.000 1.155 204 S CA -1.178 56.885 58.200 -0.227 0.000 0.928 204 S CB 1.532 64.681 63.200 -0.084 0.000 1.107 204 S HN 0.355 nan 8.310 nan 0.000 0.462 205 P HA 0.260 nan 4.420 nan 0.000 0.258 205 P C 0.923 178.201 177.300 -0.037 0.000 1.172 205 P CA 1.703 64.722 63.100 -0.136 0.000 0.762 205 P CB 0.236 31.887 31.700 -0.081 0.000 0.764 206 G N 2.614 111.402 108.800 -0.020 0.000 2.254 206 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 206 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 206 G C -0.115 174.847 174.900 0.104 0.000 1.003 206 G CA -0.610 44.514 45.100 0.039 0.000 0.622 206 G HN 0.506 nan 8.290 nan 0.000 0.507 207 F N 2.388 122.312 119.950 -0.044 0.000 2.411 207 F HA 0.698 5.225 4.527 -0.000 0.000 0.355 207 F C 0.532 176.377 175.800 0.075 0.000 1.117 207 F CA -1.888 56.128 58.000 0.026 0.000 1.139 207 F CB 0.364 39.357 39.000 -0.011 0.000 1.120 207 F HN 0.142 nan 8.300 nan 0.000 0.493 208 F N 9.204 128.815 119.950 -0.565 0.000 2.607 208 F HA 0.167 4.693 4.527 -0.000 0.000 0.374 208 F C -1.378 174.317 175.800 -0.175 0.000 1.104 208 F CA -1.346 56.443 58.000 -0.351 0.000 1.296 208 F CB 0.683 39.443 39.000 -0.401 0.000 1.085 208 F HN 0.416 nan 8.300 nan 0.000 0.584 209 P HA 0.189 nan 4.420 nan 0.000 0.257 209 P C 0.681 177.696 177.300 -0.475 0.000 1.241 209 P CA 1.201 63.580 63.100 -1.203 0.000 0.816 209 P CB 0.655 31.628 31.700 -1.212 0.000 1.150 210 G N -0.159 108.509 108.800 -0.219 0.000 2.195 210 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.224 210 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.224 210 G C 0.390 175.286 174.900 -0.007 0.000 0.990 210 G CA 0.374 45.386 45.100 -0.147 0.000 0.639 210 G HN 0.586 nan 8.290 nan 0.000 0.514 211 T N -2.464 112.125 114.554 0.059 0.000 2.889 211 T HA 0.698 5.048 4.350 -0.000 0.000 0.278 211 T C 1.341 176.036 174.700 -0.007 0.000 0.995 211 T CA 0.358 62.535 62.100 0.129 0.000 0.966 211 T CB 1.699 70.639 68.868 0.120 0.000 1.237 211 T HN 2.079 nan 8.240 nan 0.000 0.591 212 G N 0.472 109.020 108.800 -0.419 0.000 2.203 212 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.231 212 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.231 212 G C -0.412 174.229 174.900 -0.431 0.000 1.058 212 G CA -0.060 44.546 45.100 -0.822 0.000 0.781 212 G HN 0.991 nan 8.290 nan 0.000 0.496 213 D N -0.796 119.244 120.400 -0.600 0.000 2.329 213 D HA 0.398 5.038 4.640 -0.000 0.000 0.246 213 D C 1.580 177.579 176.300 -0.501 0.000 1.111 213 D CA 0.051 53.473 54.000 -0.963 0.000 0.941 213 D CB 1.653 41.992 40.800 -0.768 0.000 1.169 213 D HN 0.258 nan 8.370 nan 0.000 0.441 214 V N 2.393 122.011 119.914 -0.494 0.000 2.828 214 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 214 V C 1.804 177.706 176.094 -0.320 0.000 1.101 214 V CA 2.752 64.836 62.300 -0.359 0.000 1.123 214 V CB -0.502 31.072 31.823 -0.415 0.000 0.704 214 V HN 0.641 nan 8.190 nan 0.000 0.493 215 S N -1.394 114.094 115.700 -0.352 0.000 2.527 215 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 215 S C 0.554 175.126 174.600 -0.047 0.000 0.985 215 S CA 0.019 58.112 58.200 -0.178 0.000 0.921 215 S CB -0.268 62.826 63.200 -0.178 0.000 0.772 215 S HN 0.631 nan 8.310 nan 0.000 0.529 216 D N 2.577 122.921 120.400 -0.093 0.000 2.336 216 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 216 D C 0.773 177.065 176.300 -0.014 0.000 1.213 216 D CA 0.053 54.018 54.000 -0.058 0.000 0.870 216 D CB 1.673 42.426 40.800 -0.078 0.000 1.076 216 D HN 0.307 nan 8.370 nan 0.000 0.483 217 V N -0.055 119.845 119.914 -0.023 0.000 3.252 217 V HA 0.562 4.682 4.120 -0.000 0.000 0.320 217 V C 0.638 176.693 176.094 -0.065 0.000 1.459 217 V CA 0.309 62.602 62.300 -0.012 0.000 1.095 217 V CB 0.060 31.892 31.823 0.015 0.000 0.997 217 V HN 0.670 nan 8.190 nan 0.000 0.469 218 G N 0.542 109.284 108.800 -0.096 0.000 2.612 218 G HA2 0.018 3.978 3.960 -0.000 0.000 0.686 218 G HA3 0.018 3.978 3.960 -0.000 0.000 0.686 218 G C -1.240 173.517 174.900 -0.238 0.000 1.274 218 G CA -0.374 44.639 45.100 -0.145 0.000 0.849 218 G HN 0.560 nan 8.290 nan 0.000 0.595 219 L N 0.749 121.744 121.223 -0.381 0.000 2.323 219 L HA 0.767 5.107 4.340 -0.000 0.000 0.265 219 L C 1.590 178.369 176.870 -0.151 0.000 1.012 219 L CA -0.123 54.489 54.840 -0.380 0.000 0.820 219 L CB 1.350 42.995 42.059 -0.690 0.000 1.334 219 L HN 2.340 nan 8.230 nan 0.000 0.427 220 G N 0.984 109.831 108.800 0.079 0.000 2.634 220 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.309 220 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.309 220 G C 0.791 175.771 174.900 0.133 0.000 1.265 220 G CA 0.915 46.138 45.100 0.206 0.000 0.998 220 G HN 0.839 nan 8.290 nan 0.000 0.551 221 K N 1.289 121.789 120.400 0.168 0.000 2.280 221 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 221 K C 2.355 178.996 176.600 0.069 0.000 1.047 221 K CA 1.761 58.108 56.287 0.101 0.000 0.942 221 K CB -0.735 31.809 32.500 0.074 0.000 0.739 221 K HN 0.659 nan 8.250 nan 0.000 0.457 222 G N 0.800 109.652 108.800 0.085 0.000 2.985 222 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.209 222 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.209 222 G C 0.193 175.195 174.900 0.170 0.000 1.165 222 G CA -0.453 44.691 45.100 0.075 0.000 0.776 222 G HN 0.215 nan 8.290 nan 0.000 0.541 223 R N -0.251 120.288 120.500 0.066 0.000 2.502 223 R HA 0.089 4.429 4.340 -0.000 0.000 0.292 223 R C -0.101 176.180 176.300 -0.033 0.000 0.998 223 R CA 0.264 56.271 56.100 -0.155 0.000 1.056 223 R CB -0.324 29.770 30.300 -0.344 0.000 0.939 223 R HN 0.481 nan 8.270 nan 0.000 0.411 224 Y N 1.113 121.432 120.300 0.032 0.000 4.936 224 Y HA -0.321 4.229 4.550 -0.000 0.000 0.266 224 Y C -0.241 175.504 175.900 -0.259 0.000 0.909 224 Y CA 0.441 58.474 58.100 -0.112 0.000 1.828 224 Y CB -1.766 36.592 38.460 -0.169 0.000 1.283 224 Y HN 0.678 nan 8.280 nan 0.000 0.511 225 Y N 0.029 120.367 120.300 0.063 0.000 2.625 225 Y HA 0.496 5.045 4.550 -0.000 0.000 0.285 225 Y C 0.481 176.350 175.900 -0.052 0.000 1.168 225 Y CA 0.164 58.252 58.100 -0.021 0.000 1.250 225 Y CB 1.047 39.501 38.460 -0.009 0.000 1.130 225 Y HN -0.079 nan 8.280 nan 0.000 0.526 226 S N 0.192 115.929 115.700 0.063 0.000 2.614 226 S HA 0.660 5.130 4.470 -0.000 0.000 0.288 226 S C -0.960 173.674 174.600 0.056 0.000 1.137 226 S CA -0.655 57.585 58.200 0.066 0.000 0.992 226 S CB 1.808 65.047 63.200 0.066 0.000 1.026 226 S HN -0.142 nan 8.310 nan 0.000 0.486 227 V N 4.455 124.410 119.914 0.068 0.000 2.588 227 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 227 V C -0.677 175.472 176.094 0.091 0.000 1.042 227 V CA -0.837 61.499 62.300 0.059 0.000 0.877 227 V CB 1.956 33.795 31.823 0.028 0.000 0.996 227 V HN 0.788 nan 8.190 nan 0.000 0.425 228 N N 2.708 121.438 118.700 0.051 0.000 2.296 228 N HA 0.551 5.291 4.740 -0.000 0.000 0.294 228 N C -1.236 174.215 175.510 -0.097 0.000 1.033 228 N CA -0.322 52.755 53.050 0.046 0.000 0.839 228 N CB 2.691 41.184 38.487 0.011 0.000 1.395 228 N HN 0.378 nan 8.380 nan 0.000 0.479 229 V N 3.655 123.451 119.914 -0.196 0.000 2.266 229 V HA 0.313 4.433 4.120 -0.000 0.000 0.271 229 V C -2.145 173.709 176.094 -0.401 0.000 1.032 229 V CA -1.546 60.597 62.300 -0.261 0.000 0.806 229 V CB 1.221 32.913 31.823 -0.218 0.000 1.052 229 V HN 0.477 nan 8.190 nan 0.000 0.449 230 P HA 0.400 nan 4.420 nan 0.000 0.276 230 P C -0.657 176.592 177.300 -0.086 0.000 1.243 230 P CA 0.169 63.144 63.100 -0.209 0.000 0.768 230 P CB 1.399 32.925 31.700 -0.290 0.000 0.856 231 I N 2.598 123.192 120.570 0.041 0.000 2.689 231 I HA 0.302 4.472 4.170 -0.000 0.000 0.299 231 I C 0.445 176.655 176.117 0.155 0.000 1.059 231 I CA -1.106 60.216 61.300 0.037 0.000 1.055 231 I CB 2.234 40.204 38.000 -0.049 0.000 1.243 231 I HN 0.168 nan 8.210 nan 0.000 0.425 232 Q N 2.469 122.299 119.800 0.050 0.000 2.180 232 Q HA 0.334 4.674 4.340 -0.000 0.000 0.241 232 Q C -0.910 175.150 176.000 0.099 0.000 0.970 232 Q CA -0.732 55.114 55.803 0.071 0.000 0.919 232 Q CB 0.882 29.628 28.738 0.012 0.000 1.222 232 Q HN 0.401 nan 8.270 nan 0.000 0.482 233 D N -0.231 120.224 120.400 0.092 0.000 2.390 233 D HA 0.162 4.802 4.640 -0.000 0.000 0.236 233 D C 0.952 177.283 176.300 0.052 0.000 1.189 233 D CA 1.536 55.607 54.000 0.118 0.000 0.887 233 D CB 0.365 41.190 40.800 0.041 0.000 1.198 233 D HN 0.742 nan 8.370 nan 0.000 0.444 234 G N 0.775 109.620 108.800 0.075 0.000 2.162 234 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.260 234 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.260 234 G C 0.568 175.438 174.900 -0.050 0.000 0.976 234 G CA 0.220 45.328 45.100 0.014 0.000 0.655 234 G HN 0.562 nan 8.290 nan 0.000 0.533 235 I N 0.613 121.090 120.570 -0.154 0.000 2.692 235 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 235 I C 0.659 176.701 176.117 -0.124 0.000 1.159 235 I CA 0.028 61.210 61.300 -0.198 0.000 1.423 235 I CB 0.486 38.257 38.000 -0.382 0.000 1.380 235 I HN 0.342 nan 8.210 nan 0.000 0.580 236 Q N 4.383 124.143 119.800 -0.065 0.000 2.418 236 Q HA 0.202 4.542 4.340 -0.000 0.000 0.276 236 Q C 0.285 176.282 176.000 -0.004 0.000 1.081 236 Q CA -0.919 54.860 55.803 -0.041 0.000 0.864 236 Q CB 1.320 30.040 28.738 -0.030 0.000 1.384 236 Q HN 0.605 nan 8.270 nan 0.000 0.467 237 D N 1.183 121.573 120.400 -0.017 0.000 2.204 237 D HA -0.289 4.351 4.640 -0.000 0.000 0.189 237 D C 1.451 177.810 176.300 0.098 0.000 1.006 237 D CA 1.955 55.966 54.000 0.018 0.000 0.855 237 D CB 0.063 40.851 40.800 -0.019 0.000 0.946 237 D HN 0.641 nan 8.370 nan 0.000 0.448 238 E N 0.617 120.853 120.200 0.060 0.000 2.023 238 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 238 E C 2.071 178.729 176.600 0.097 0.000 1.003 238 E CA 1.372 57.821 56.400 0.081 0.000 0.809 238 E CB 0.016 29.737 29.700 0.036 0.000 0.755 238 E HN 0.115 nan 8.360 nan 0.000 0.449 239 K N -0.602 119.827 120.400 0.049 0.000 2.097 239 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 239 K C 2.202 178.803 176.600 0.001 0.000 1.049 239 K CA 1.444 57.735 56.287 0.006 0.000 0.933 239 K CB -0.312 32.170 32.500 -0.031 0.000 0.717 239 K HN 0.222 nan 8.250 nan 0.000 0.442 240 Y N 0.220 120.475 120.300 -0.075 0.000 2.145 240 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 240 Y C 2.114 177.984 175.900 -0.051 0.000 1.145 240 Y CA 2.016 60.061 58.100 -0.091 0.000 1.148 240 Y CB -0.549 37.858 38.460 -0.087 0.000 0.981 240 Y HN 0.194 nan 8.280 nan 0.000 0.507 241 Y N 0.803 121.187 120.300 0.140 0.000 2.181 241 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 241 Y C 2.432 178.275 175.900 -0.094 0.000 1.146 241 Y CA 2.089 60.213 58.100 0.040 0.000 1.164 241 Y CB -0.377 38.103 38.460 0.034 0.000 0.982 241 Y HN 0.236 nan 8.280 nan 0.000 0.515 242 Q N 0.196 119.911 119.800 -0.140 0.000 2.061 242 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 242 Q C 2.281 178.094 176.000 -0.311 0.000 0.984 242 Q CA 2.408 58.080 55.803 -0.219 0.000 0.846 242 Q CB -0.261 28.425 28.738 -0.086 0.000 0.902 242 Q HN 0.579 nan 8.270 nan 0.000 0.421 243 I N -0.150 120.246 120.570 -0.291 0.000 2.142 243 I HA -0.347 3.823 4.170 -0.000 0.000 0.240 243 I C 2.698 178.593 176.117 -0.370 0.000 1.078 243 I CA 0.779 61.890 61.300 -0.315 0.000 1.343 243 I CB -0.451 37.333 38.000 -0.360 0.000 1.046 243 I HN 0.398 nan 8.210 nan 0.000 0.405 244 C N 0.929 119.953 119.300 -0.461 0.000 2.413 244 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 244 C C 2.866 177.580 174.990 -0.460 0.000 1.236 244 C CA 1.525 60.299 59.018 -0.407 0.000 1.735 244 C CB -0.972 26.575 27.740 -0.320 0.000 2.031 244 C HN 0.509 nan 8.230 nan 0.000 0.474 245 E N -0.245 119.504 120.200 -0.751 0.000 2.051 245 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 245 E C 2.333 178.628 176.600 -0.508 0.000 0.991 245 E CA 1.381 57.225 56.400 -0.927 0.000 0.799 245 E CB -0.332 28.646 29.700 -1.202 0.000 0.748 245 E HN 0.657 nan 8.360 nan 0.000 0.449 246 S N -0.291 115.191 115.700 -0.363 0.000 2.365 246 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 246 S C 2.052 176.582 174.600 -0.118 0.000 1.039 246 S CA 1.478 59.561 58.200 -0.195 0.000 1.033 246 S CB -0.206 62.894 63.200 -0.168 0.000 0.887 246 S HN 0.190 nan 8.310 nan 0.000 0.447 247 V N 1.793 121.627 119.914 -0.132 0.000 2.379 247 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 247 V C 2.394 178.507 176.094 0.033 0.000 1.044 247 V CA 1.605 63.871 62.300 -0.057 0.000 1.036 247 V CB -0.605 31.170 31.823 -0.080 0.000 0.664 247 V HN 0.475 nan 8.190 nan 0.000 0.453 248 L N -0.071 121.180 121.223 0.047 0.000 2.141 248 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 248 L C 2.545 179.691 176.870 0.460 0.000 1.094 248 L CA 1.686 56.702 54.840 0.293 0.000 0.763 248 L CB -0.552 41.699 42.059 0.320 0.000 0.908 248 L HN 0.355 nan 8.230 nan 0.000 0.437 249 K N 0.154 120.729 120.400 0.291 0.000 2.026 249 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 249 K C 2.030 178.790 176.600 0.267 0.000 1.048 249 K CA 1.275 57.778 56.287 0.361 0.000 0.929 249 K CB 0.123 32.742 32.500 0.198 0.000 0.713 249 K HN 0.146 nan 8.250 nan 0.000 0.439 250 E N 0.491 120.780 120.200 0.149 0.000 2.077 250 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 250 E C 2.179 178.838 176.600 0.099 0.000 0.989 250 E CA 1.089 57.544 56.400 0.092 0.000 0.800 250 E CB -0.315 29.405 29.700 0.035 0.000 0.746 250 E HN 0.167 nan 8.360 nan 0.000 0.452 251 V N 0.984 120.976 119.914 0.129 0.000 2.295 251 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 251 V C 2.246 178.420 176.094 0.133 0.000 1.049 251 V CA 1.884 64.252 62.300 0.114 0.000 1.024 251 V CB -0.694 31.204 31.823 0.126 0.000 0.648 251 V HN 0.214 nan 8.190 nan 0.000 0.447 252 Y N 0.826 121.143 120.300 0.029 0.000 2.081 252 Y HA -0.349 4.201 4.550 -0.000 0.000 0.280 252 Y C 2.811 178.645 175.900 -0.110 0.000 1.163 252 Y CA 2.452 60.442 58.100 -0.183 0.000 1.135 252 Y CB -0.462 37.832 38.460 -0.276 0.000 0.970 252 Y HN 0.299 nan 8.280 nan 0.000 0.498 253 Q N -0.360 119.455 119.800 0.024 0.000 2.096 253 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 253 Q C 2.235 178.175 176.000 -0.101 0.000 0.982 253 Q CA 1.918 57.692 55.803 -0.049 0.000 0.850 253 Q CB -0.377 28.398 28.738 0.061 0.000 0.901 253 Q HN 0.584 nan 8.270 nan 0.000 0.422 254 A N -0.646 122.151 122.820 -0.038 0.000 1.935 254 A HA -0.057 4.262 4.320 -0.000 0.000 0.214 254 A C 1.612 179.212 177.584 0.027 0.000 1.178 254 A CA 0.702 52.727 52.037 -0.020 0.000 0.640 254 A CB -0.404 18.588 19.000 -0.013 0.000 0.825 254 A HN 0.558 nan 8.150 nan 0.000 0.447 255 F N 0.284 120.142 119.950 -0.152 0.000 2.656 255 F HA 0.207 4.733 4.527 -0.000 0.000 0.291 255 F C 0.753 176.434 175.800 -0.199 0.000 1.122 255 F CA 0.335 58.265 58.000 -0.118 0.000 1.427 255 F CB -0.183 38.775 39.000 -0.070 0.000 1.125 255 F HN 0.438 nan 8.300 nan 0.000 0.583 256 N N 1.737 120.188 118.700 -0.415 0.000 2.650 256 N HA -0.148 4.592 4.740 -0.000 0.000 0.272 256 N C -2.537 172.633 175.510 -0.567 0.000 1.058 256 N CA -0.087 52.577 53.050 -0.642 0.000 0.765 256 N CB -0.503 37.695 38.487 -0.481 0.000 0.902 256 N HN 0.093 nan 8.380 nan 0.000 0.551 257 P HA 0.019 nan 4.420 nan 0.000 0.269 257 P C -0.070 177.126 177.300 -0.173 0.000 1.215 257 P CA -0.059 62.903 63.100 -0.231 0.000 0.780 257 P CB 0.825 32.549 31.700 0.039 0.000 0.898 258 K N 0.078 120.419 120.400 -0.098 0.000 2.360 258 K HA 0.423 4.742 4.320 -0.000 0.000 0.196 258 K C 0.626 177.142 176.600 -0.140 0.000 1.049 258 K CA 0.084 56.366 56.287 -0.007 0.000 1.049 258 K CB 0.619 33.209 32.500 0.149 0.000 0.881 258 K HN 0.624 nan 8.250 nan 0.000 0.542 259 A N 0.179 122.863 122.820 -0.227 0.000 2.612 259 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 259 A C -1.415 176.088 177.584 -0.135 0.000 1.075 259 A CA -0.595 51.186 52.037 -0.427 0.000 0.680 259 A CB 1.638 20.046 19.000 -0.988 0.000 1.279 259 A HN -0.147 nan 8.150 nan 0.000 0.411 260 V N 0.669 120.531 119.914 -0.086 0.000 2.760 260 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 260 V C -0.775 175.332 176.094 0.020 0.000 1.077 260 V CA -0.612 61.716 62.300 0.047 0.000 0.910 260 V CB 1.846 33.775 31.823 0.177 0.000 1.008 260 V HN 0.786 nan 8.190 nan 0.000 0.424 261 V N 5.478 125.434 119.914 0.070 0.000 2.409 261 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 261 V C -0.651 175.457 176.094 0.023 0.000 1.020 261 V CA -0.510 61.842 62.300 0.087 0.000 0.848 261 V CB 1.596 33.554 31.823 0.224 0.000 0.990 261 V HN 0.647 nan 8.190 nan 0.000 0.430 262 L N 4.879 126.081 121.223 -0.035 0.000 2.319 262 L HA 0.532 4.871 4.340 -0.000 0.000 0.281 262 L C -0.300 176.512 176.870 -0.098 0.000 1.005 262 L CA 0.157 54.940 54.840 -0.095 0.000 0.828 262 L CB 1.581 43.613 42.059 -0.046 0.000 1.227 262 L HN 0.665 nan 8.230 nan 0.000 0.415 263 Q N 5.225 124.939 119.800 -0.144 0.000 2.278 263 Q HA 0.396 4.735 4.340 -0.000 0.000 0.257 263 Q C -1.172 174.830 176.000 0.004 0.000 0.928 263 Q CA -0.310 55.451 55.803 -0.071 0.000 0.932 263 Q CB 1.338 30.055 28.738 -0.036 0.000 1.221 263 Q HN 0.827 nan 8.270 nan 0.000 0.434 264 L N 3.566 124.819 121.223 0.051 0.000 2.999 264 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 264 L C 0.746 177.814 176.870 0.331 0.000 1.320 264 L CA -0.726 54.228 54.840 0.191 0.000 0.913 264 L CB 0.972 43.188 42.059 0.261 0.000 1.296 264 L HN 0.654 nan 8.230 nan 0.000 0.546 265 G N 0.330 109.267 108.800 0.229 0.000 2.202 265 G HA2 0.187 4.147 3.960 -0.000 0.000 0.251 265 G HA3 0.187 4.147 3.960 -0.000 0.000 0.251 265 G C 0.900 175.965 174.900 0.275 0.000 1.219 265 G CA 0.311 45.578 45.100 0.278 0.000 0.943 265 G HN 0.556 nan 8.290 nan 0.000 0.465 266 A N 2.440 125.387 122.820 0.213 0.000 2.291 266 A HA 0.154 4.473 4.320 -0.000 0.000 0.220 266 A C 1.575 179.124 177.584 -0.059 0.000 1.262 266 A CA 0.739 52.756 52.037 -0.032 0.000 0.867 266 A CB -0.006 18.733 19.000 -0.436 0.000 0.888 266 A HN 0.654 nan 8.150 nan 0.000 0.487 267 D N -0.625 119.801 120.400 0.042 0.000 2.324 267 D HA -0.090 4.550 4.640 -0.000 0.000 0.235 267 D C 1.206 177.558 176.300 0.087 0.000 1.095 267 D CA 1.174 55.246 54.000 0.119 0.000 0.871 267 D CB -0.846 40.175 40.800 0.368 0.000 0.906 267 D HN 0.393 nan 8.370 nan 0.000 0.522 268 T N -2.717 111.875 114.554 0.063 0.000 3.044 268 T HA 0.157 4.506 4.350 -0.000 0.000 0.250 268 T C 0.962 175.710 174.700 0.079 0.000 1.081 268 T CA -0.439 61.716 62.100 0.093 0.000 1.040 268 T CB 0.130 69.103 68.868 0.175 0.000 0.962 268 T HN -0.054 nan 8.240 nan 0.000 0.506 269 I N 2.968 123.544 120.570 0.010 0.000 2.556 269 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 269 I C 1.177 177.283 176.117 -0.017 0.000 1.114 269 I CA -1.262 60.019 61.300 -0.031 0.000 1.418 269 I CB -0.204 37.742 38.000 -0.089 0.000 1.394 269 I HN 0.298 nan 8.210 nan 0.000 0.552 270 A N 4.625 127.432 122.820 -0.021 0.000 2.561 270 A HA 0.397 4.717 4.320 -0.000 0.000 0.234 270 A C 1.294 178.860 177.584 -0.030 0.000 1.055 270 A CA 0.719 52.747 52.037 -0.015 0.000 0.756 270 A CB -0.285 18.700 19.000 -0.025 0.000 0.986 270 A HN 1.404 nan 8.150 nan 0.000 0.505 271 G N 0.948 109.737 108.800 -0.017 0.000 2.213 271 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 271 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 271 G C 0.135 175.025 174.900 -0.016 0.000 0.992 271 G CA 0.308 45.391 45.100 -0.028 0.000 0.632 271 G HN 1.035 nan 8.290 nan 0.000 0.511 272 D N 1.681 122.085 120.400 0.007 0.000 2.389 272 D HA 0.262 4.901 4.640 -0.000 0.000 0.247 272 D C -0.184 176.159 176.300 0.071 0.000 1.128 272 D CA -0.814 53.215 54.000 0.048 0.000 0.884 272 D CB 1.682 42.534 40.800 0.087 0.000 1.194 272 D HN 0.157 nan 8.370 nan 0.000 0.441 273 P HA -0.141 nan 4.420 nan 0.000 0.221 273 P C 1.497 178.851 177.300 0.090 0.000 1.145 273 P CA 0.891 64.036 63.100 0.075 0.000 0.795 273 P CB 0.154 31.898 31.700 0.073 0.000 0.775 274 M N -1.215 118.465 119.600 0.133 0.000 2.557 274 M HA -0.019 4.461 4.480 -0.000 0.000 0.259 274 M C 1.125 177.489 176.300 0.107 0.000 1.086 274 M CA 0.465 55.854 55.300 0.148 0.000 1.096 274 M CB -1.170 31.563 32.600 0.222 0.000 1.424 274 M HN -0.040 nan 8.290 nan 0.000 0.488 275 C N 1.918 121.265 119.300 0.079 0.000 3.267 275 C HA -0.212 4.248 4.460 -0.000 0.000 0.260 275 C C 1.467 176.482 174.990 0.041 0.000 1.396 275 C CA 0.583 59.633 59.018 0.054 0.000 2.176 275 C CB -1.812 25.955 27.740 0.045 0.000 1.417 275 C HN 0.668 nan 8.230 nan 0.000 0.517 276 S N -0.546 115.170 115.700 0.028 0.000 2.783 276 S HA 0.386 4.856 4.470 -0.000 0.000 0.205 276 S C 0.541 175.261 174.600 0.200 0.000 0.910 276 S CA 0.160 58.359 58.200 -0.002 0.000 0.861 276 S CB -0.097 62.952 63.200 -0.250 0.000 0.830 276 S HN 0.648 nan 8.310 nan 0.000 0.630 277 F N 2.039 121.965 119.950 -0.040 0.000 2.399 277 F HA 0.328 4.855 4.527 -0.000 0.000 0.313 277 F C 0.922 176.704 175.800 -0.031 0.000 1.202 277 F CA -0.484 57.500 58.000 -0.027 0.000 1.192 277 F CB 0.409 39.400 39.000 -0.014 0.000 1.256 277 F HN 0.166 nan 8.300 nan 0.000 0.558 278 N N 1.601 120.381 118.700 0.132 0.000 2.642 278 N HA 0.160 4.900 4.740 -0.000 0.000 0.308 278 N C -0.965 174.539 175.510 -0.011 0.000 1.914 278 N CA -0.151 52.924 53.050 0.041 0.000 0.893 278 N CB 0.158 38.655 38.487 0.016 0.000 1.322 278 N HN 0.323 nan 8.380 nan 0.000 0.490 279 M N -0.003 119.586 119.600 -0.018 0.000 2.371 279 M HA 0.397 4.877 4.480 -0.000 0.000 0.301 279 M C 0.792 177.040 176.300 -0.086 0.000 1.173 279 M CA -0.322 54.925 55.300 -0.089 0.000 1.020 279 M CB 0.947 33.446 32.600 -0.168 0.000 1.490 279 M HN 0.306 nan 8.290 nan 0.000 0.485 280 T N -2.626 111.862 114.554 -0.110 0.000 2.916 280 T HA 0.522 4.872 4.350 -0.000 0.000 0.292 280 T C -2.449 172.162 174.700 -0.148 0.000 1.055 280 T CA -1.757 60.264 62.100 -0.131 0.000 1.009 280 T CB 2.021 70.804 68.868 -0.143 0.000 1.118 280 T HN 0.267 nan 8.240 nan 0.000 0.497 281 P HA -0.055 nan 4.420 nan 0.000 0.219 281 P C 1.655 178.862 177.300 -0.154 0.000 1.146 281 P CA 0.466 63.468 63.100 -0.164 0.000 0.808 281 P CB -0.075 31.465 31.700 -0.268 0.000 0.779 282 V N -0.184 119.538 119.914 -0.320 0.000 2.343 282 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 282 V C 2.590 178.684 176.094 -0.000 0.000 1.051 282 V CA 2.510 64.719 62.300 -0.150 0.000 1.036 282 V CB -1.851 29.857 31.823 -0.191 0.000 0.654 282 V HN 0.173 nan 8.190 nan 0.000 0.451 283 G N 0.319 109.093 108.800 -0.043 0.000 2.421 283 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 283 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 283 G C 1.460 176.397 174.900 0.063 0.000 1.171 283 G CA 0.903 46.000 45.100 -0.004 0.000 0.775 283 G HN 0.380 nan 8.290 nan 0.000 0.543 284 I N 2.020 122.611 120.570 0.037 0.000 2.286 284 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 284 I C 3.006 179.224 176.117 0.169 0.000 1.115 284 I CA 1.185 62.545 61.300 0.101 0.000 1.392 284 I CB -1.581 36.475 38.000 0.093 0.000 1.065 284 I HN 0.228 nan 8.210 nan 0.000 0.418 285 G N 1.113 110.031 108.800 0.197 0.000 2.440 285 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 285 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 285 G C 1.803 176.766 174.900 0.105 0.000 1.154 285 G CA 0.458 45.679 45.100 0.201 0.000 0.767 285 G HN 0.355 nan 8.290 nan 0.000 0.552 286 K N -0.356 120.076 120.400 0.053 0.000 2.097 286 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 286 K C 2.631 179.345 176.600 0.191 0.000 1.049 286 K CA 1.175 57.420 56.287 -0.069 0.000 0.933 286 K CB -0.372 31.814 32.500 -0.524 0.000 0.717 286 K HN 0.350 nan 8.250 nan 0.000 0.442 287 C N 0.796 120.288 119.300 0.320 0.000 2.432 287 C HA -0.098 4.361 4.460 -0.000 0.000 0.277 287 C C 2.550 177.637 174.990 0.160 0.000 1.249 287 C CA 0.187 59.392 59.018 0.313 0.000 1.725 287 C CB -0.790 27.121 27.740 0.284 0.000 2.028 287 C HN 0.458 nan 8.230 nan 0.000 0.477 288 L N 1.774 123.068 121.223 0.119 0.000 1.989 288 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 288 L C 2.423 179.284 176.870 -0.017 0.000 1.071 288 L CA 1.943 56.811 54.840 0.046 0.000 0.749 288 L CB -0.847 41.253 42.059 0.068 0.000 0.890 288 L HN 0.284 nan 8.230 nan 0.000 0.431 289 K N -1.626 118.778 120.400 0.006 0.000 2.074 289 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 289 K C 2.184 178.729 176.600 -0.092 0.000 1.048 289 K CA 2.076 58.340 56.287 -0.038 0.000 0.926 289 K CB -0.600 31.889 32.500 -0.019 0.000 0.713 289 K HN 0.388 nan 8.250 nan 0.000 0.444 290 Y N 1.472 121.675 120.300 -0.160 0.000 2.224 290 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 290 Y C 1.829 177.273 175.900 -0.760 0.000 1.146 290 Y CA 1.272 59.187 58.100 -0.308 0.000 1.182 290 Y CB 0.013 38.377 38.460 -0.160 0.000 0.983 290 Y HN -0.019 nan 8.280 nan 0.000 0.524 291 I N -0.818 119.380 120.570 -0.619 0.000 2.333 291 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 291 I C 2.083 177.852 176.117 -0.582 0.000 1.106 291 I CA 0.912 61.630 61.300 -0.970 0.000 1.411 291 I CB -0.324 37.427 38.000 -0.416 0.000 1.082 291 I HN 0.205 nan 8.210 nan 0.000 0.420 292 L N 0.674 121.706 121.223 -0.319 0.000 2.141 292 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 292 L C 2.509 179.275 176.870 -0.173 0.000 1.094 292 L CA 1.142 55.880 54.840 -0.170 0.000 0.763 292 L CB -0.578 41.414 42.059 -0.112 0.000 0.908 292 L HN 0.391 nan 8.230 nan 0.000 0.437 293 Q N -1.241 118.381 119.800 -0.296 0.000 2.541 293 Q HA -0.179 4.161 4.340 -0.000 0.000 0.215 293 Q C 1.535 177.445 176.000 -0.150 0.000 0.977 293 Q CA 0.973 56.636 55.803 -0.234 0.000 0.934 293 Q CB -0.348 28.213 28.738 -0.295 0.000 0.988 293 Q HN 0.385 nan 8.270 nan 0.000 0.521 294 W N 1.009 122.156 121.300 -0.255 0.000 2.678 294 W HA 0.134 4.794 4.660 -0.000 0.000 0.256 294 W C 0.240 176.699 176.519 -0.101 0.000 1.280 294 W CA 0.541 57.730 57.345 -0.261 0.000 1.345 294 W CB -0.103 29.188 29.460 -0.282 0.000 1.118 294 W HN 0.321 nan 8.180 nan 0.000 0.629 295 Q N -0.729 119.150 119.800 0.131 0.000 2.493 295 Q HA -0.200 4.140 4.340 -0.000 0.000 0.278 295 Q C -0.261 175.799 176.000 0.100 0.000 1.216 295 Q CA 0.858 56.713 55.803 0.085 0.000 0.875 295 Q CB -2.405 26.374 28.738 0.069 0.000 1.262 295 Q HN 0.307 nan 8.270 nan 0.000 0.468 296 L N -0.587 120.711 121.223 0.125 0.000 2.332 296 L HA 0.758 5.098 4.340 -0.000 0.000 0.269 296 L C 0.789 177.666 176.870 0.012 0.000 1.016 296 L CA -0.772 54.115 54.840 0.078 0.000 0.809 296 L CB 1.049 43.170 42.059 0.104 0.000 1.280 296 L HN 0.158 nan 8.230 nan 0.000 0.447 297 A N 0.746 123.519 122.820 -0.078 0.000 2.522 297 A HA 0.411 4.731 4.320 -0.000 0.000 0.256 297 A C -0.134 177.368 177.584 -0.137 0.000 1.086 297 A CA 0.281 52.242 52.037 -0.126 0.000 0.763 297 A CB -0.443 18.382 19.000 -0.292 0.000 1.024 297 A HN 0.636 nan 8.150 nan 0.000 0.502 298 T N 3.666 118.176 114.554 -0.072 0.000 2.840 298 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 298 T C -0.796 173.859 174.700 -0.074 0.000 0.991 298 T CA -0.318 61.748 62.100 -0.057 0.000 0.964 298 T CB 1.039 69.892 68.868 -0.025 0.000 0.954 298 T HN 0.541 nan 8.240 nan 0.000 0.438 299 L N 5.702 126.880 121.223 -0.074 0.000 2.264 299 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 299 L C -0.800 175.998 176.870 -0.120 0.000 1.039 299 L CA -0.796 53.991 54.840 -0.088 0.000 0.829 299 L CB -0.020 42.007 42.059 -0.052 0.000 1.211 299 L HN 0.520 nan 8.230 nan 0.000 0.427 300 I N 6.616 127.058 120.570 -0.213 0.000 2.371 300 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 300 I C 0.038 175.901 176.117 -0.424 0.000 1.028 300 I CA -0.163 60.940 61.300 -0.328 0.000 1.345 300 I CB 0.900 38.607 38.000 -0.488 0.000 1.407 300 I HN 0.550 nan 8.210 nan 0.000 0.501 301 L N 4.758 125.790 121.223 -0.319 0.000 2.323 301 L HA 0.699 5.039 4.340 -0.000 0.000 0.265 301 L C 0.873 177.573 176.870 -0.283 0.000 1.012 301 L CA -0.612 54.056 54.840 -0.287 0.000 0.820 301 L CB 2.060 44.031 42.059 -0.146 0.000 1.334 301 L HN 0.643 nan 8.230 nan 0.000 0.427 302 G N -0.736 107.853 108.800 -0.351 0.000 3.137 302 G HA2 0.730 4.690 3.960 -0.000 0.000 0.163 302 G HA3 0.730 4.690 3.960 -0.000 0.000 0.163 302 G C 0.069 174.779 174.900 -0.316 0.000 1.602 302 G CA 0.203 44.938 45.100 -0.609 0.000 1.067 302 G HN 0.959 nan 8.290 nan 0.000 0.568 303 G N -1.887 106.787 108.800 -0.210 0.000 2.451 303 G HA2 0.501 4.461 3.960 -0.000 0.000 0.083 303 G HA3 0.501 4.461 3.960 -0.000 0.000 0.083 303 G C 0.424 175.207 174.900 -0.196 0.000 1.107 303 G CA 0.346 45.158 45.100 -0.480 0.000 1.117 303 G HN 1.385 nan 8.290 nan 0.000 0.454 304 G N -0.821 107.959 108.800 -0.034 0.000 2.684 304 G HA2 0.658 4.618 3.960 -0.000 0.000 0.255 304 G HA3 0.658 4.618 3.960 -0.000 0.000 0.255 304 G C 0.593 175.347 174.900 -0.243 0.000 1.219 304 G CA 0.627 45.736 45.100 0.014 0.000 0.901 304 G HN 2.192 nan 8.290 nan 0.000 0.548 305 G N -1.592 106.694 108.800 -0.857 0.000 2.308 305 G HA2 0.133 4.093 3.960 -0.000 0.000 0.182 305 G HA3 0.133 4.093 3.960 -0.000 0.000 0.182 305 G C -0.494 173.873 174.900 -0.889 0.000 1.488 305 G CA -0.555 44.153 45.100 -0.654 0.000 1.144 305 G HN 0.623 nan 8.290 nan 0.000 0.608 306 Y N 0.939 121.235 120.300 -0.007 0.000 2.507 306 Y HA 0.344 4.894 4.550 -0.000 0.000 0.254 306 Y C 1.288 177.146 175.900 -0.069 0.000 1.171 306 Y CA -0.531 57.559 58.100 -0.017 0.000 1.238 306 Y CB 0.961 39.445 38.460 0.040 0.000 1.148 306 Y HN 0.464 nan 8.280 nan 0.000 0.525 307 N N 1.660 120.315 118.700 -0.075 0.000 2.621 307 N HA 0.163 4.903 4.740 -0.000 0.000 0.237 307 N C 0.709 176.093 175.510 -0.210 0.000 0.997 307 N CA 0.067 53.050 53.050 -0.110 0.000 0.918 307 N CB 0.547 38.971 38.487 -0.105 0.000 1.122 307 N HN 0.302 nan 8.380 nan 0.000 0.510 308 L N 2.059 123.155 121.223 -0.211 0.000 1.997 308 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 308 L C 2.347 179.032 176.870 -0.309 0.000 1.074 308 L CA 1.937 56.618 54.840 -0.265 0.000 0.763 308 L CB -0.848 41.069 42.059 -0.236 0.000 0.890 308 L HN 0.478 nan 8.230 nan 0.000 0.434 309 A N 0.268 122.875 122.820 -0.354 0.000 1.908 309 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 309 A C 2.063 179.514 177.584 -0.221 0.000 1.181 309 A CA 2.163 53.918 52.037 -0.470 0.000 0.627 309 A CB -0.648 17.936 19.000 -0.693 0.000 0.818 309 A HN 0.448 nan 8.150 nan 0.000 0.445 310 N N -0.388 118.179 118.700 -0.223 0.000 2.166 310 N HA -0.086 4.653 4.740 -0.000 0.000 0.186 310 N C 1.709 177.037 175.510 -0.302 0.000 1.019 310 N CA 1.830 54.764 53.050 -0.193 0.000 0.856 310 N CB -0.708 37.673 38.487 -0.177 0.000 0.993 310 N HN 0.506 nan 8.380 nan 0.000 0.426 311 T N 0.392 114.684 114.554 -0.436 0.000 2.777 311 T HA -0.039 4.310 4.350 -0.000 0.000 0.266 311 T C 1.917 176.145 174.700 -0.786 0.000 1.040 311 T CA 1.306 62.925 62.100 -0.802 0.000 1.141 311 T CB -0.342 67.978 68.868 -0.914 0.000 0.868 311 T HN 0.319 nan 8.240 nan 0.000 0.444 312 A N 1.744 124.324 122.820 -0.400 0.000 1.902 312 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 312 A C 2.379 179.908 177.584 -0.092 0.000 1.181 312 A CA 1.322 53.261 52.037 -0.164 0.000 0.623 312 A CB -0.487 18.558 19.000 0.074 0.000 0.818 312 A HN 0.378 nan 8.150 nan 0.000 0.443 313 R N -1.171 119.310 120.500 -0.032 0.000 2.080 313 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 313 R C 2.438 178.691 176.300 -0.077 0.000 1.137 313 R CA 1.639 57.734 56.100 -0.009 0.000 0.943 313 R CB -0.982 29.322 30.300 0.008 0.000 0.846 313 R HN 0.663 nan 8.270 nan 0.000 0.431 314 C N -0.067 119.124 119.300 -0.181 0.000 2.436 314 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 314 C C 2.358 177.342 174.990 -0.010 0.000 1.241 314 C CA 0.472 59.414 59.018 -0.127 0.000 1.721 314 C CB -1.070 26.517 27.740 -0.255 0.000 2.043 314 C HN 0.622 nan 8.230 nan 0.000 0.472 315 W N 0.668 121.734 121.300 -0.390 0.000 2.425 315 W HA 0.052 4.712 4.660 -0.000 0.000 0.277 315 W C 2.600 178.843 176.519 -0.461 0.000 1.231 315 W CA 1.283 58.133 57.345 -0.825 0.000 1.248 315 W CB -1.844 26.634 29.460 -1.636 0.000 1.117 315 W HN 0.330 nan 8.180 nan 0.000 0.568 316 T N -0.158 114.357 114.554 -0.064 0.000 2.737 316 T HA -0.251 4.099 4.350 -0.000 0.000 0.265 316 T C 1.524 176.193 174.700 -0.052 0.000 1.038 316 T CA 1.655 63.730 62.100 -0.043 0.000 1.144 316 T CB -0.712 68.104 68.868 -0.086 0.000 0.866 316 T HN 0.135 nan 8.240 nan 0.000 0.434 317 Y N 1.842 122.057 120.300 -0.141 0.000 2.128 317 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 317 Y C 1.960 177.846 175.900 -0.022 0.000 1.154 317 Y CA 1.192 59.218 58.100 -0.123 0.000 1.149 317 Y CB -0.554 37.845 38.460 -0.102 0.000 0.976 317 Y HN 0.125 nan 8.280 nan 0.000 0.505 318 L N -0.823 120.420 121.223 0.033 0.000 2.131 318 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 318 L C 2.289 179.218 176.870 0.099 0.000 1.092 318 L CA 1.721 56.595 54.840 0.058 0.000 0.759 318 L CB -0.889 41.358 42.059 0.314 0.000 0.903 318 L HN 0.226 nan 8.230 nan 0.000 0.435 319 T N -0.350 114.327 114.554 0.206 0.000 2.788 319 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 319 T C 1.852 176.559 174.700 0.012 0.000 1.044 319 T CA 1.292 63.527 62.100 0.225 0.000 1.139 319 T CB -0.424 68.626 68.868 0.304 0.000 0.867 319 T HN 0.561 nan 8.240 nan 0.000 0.454 320 G N 0.975 109.709 108.800 -0.111 0.000 2.418 320 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 320 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 320 G C 1.688 176.465 174.900 -0.205 0.000 1.158 320 G CA 0.708 45.701 45.100 -0.179 0.000 0.771 320 G HN 0.429 nan 8.290 nan 0.000 0.545 321 V N 1.197 120.930 119.914 -0.301 0.000 2.343 321 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 321 V C 2.775 178.798 176.094 -0.120 0.000 1.051 321 V CA 1.473 63.623 62.300 -0.251 0.000 1.036 321 V CB -0.344 31.309 31.823 -0.285 0.000 0.654 321 V HN 0.403 nan 8.190 nan 0.000 0.451 322 I N -0.495 120.034 120.570 -0.068 0.000 2.286 322 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 322 I C 1.962 178.054 176.117 -0.040 0.000 1.115 322 I CA 1.563 62.841 61.300 -0.036 0.000 1.392 322 I CB -0.176 37.823 38.000 -0.002 0.000 1.065 322 I HN 0.265 nan 8.210 nan 0.000 0.418 323 L N 0.405 121.600 121.223 -0.047 0.000 2.591 323 L HA 0.183 4.523 4.340 -0.000 0.000 0.228 323 L C 1.498 178.337 176.870 -0.052 0.000 1.133 323 L CA 0.358 55.172 54.840 -0.043 0.000 0.880 323 L CB -0.399 41.636 42.059 -0.040 0.000 1.033 323 L HN 0.458 nan 8.230 nan 0.000 0.450 324 G N 0.400 109.159 108.800 -0.068 0.000 2.203 324 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 324 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 324 G C 0.272 175.135 174.900 -0.062 0.000 1.012 324 G CA 0.258 45.319 45.100 -0.064 0.000 0.749 324 G HN 0.214 nan 8.290 nan 0.000 0.512 325 K N 0.386 120.740 120.400 -0.076 0.000 2.166 325 K HA 0.672 4.992 4.320 -0.000 0.000 0.245 325 K C 0.384 176.936 176.600 -0.080 0.000 0.967 325 K CA 0.059 56.309 56.287 -0.062 0.000 0.863 325 K CB 1.528 33.997 32.500 -0.052 0.000 1.107 325 K HN 0.391 nan 8.250 nan 0.000 0.436 326 T N -0.262 114.266 114.554 -0.043 0.000 2.772 326 T HA 0.444 4.793 4.350 -0.000 0.000 0.288 326 T C 0.036 174.734 174.700 -0.003 0.000 0.994 326 T CA -0.927 61.159 62.100 -0.024 0.000 0.951 326 T CB 0.462 69.333 68.868 0.005 0.000 0.933 326 T HN 0.087 nan 8.240 nan 0.000 0.447 327 L N 2.715 123.924 121.223 -0.023 0.000 2.436 327 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 327 L C 1.077 178.011 176.870 0.107 0.000 1.168 327 L CA 0.037 54.870 54.840 -0.012 0.000 0.815 327 L CB 1.001 42.872 42.059 -0.314 0.000 1.109 327 L HN 0.876 nan 8.230 nan 0.000 0.462 328 S N 0.319 116.171 115.700 0.254 0.000 2.549 328 S HA 0.011 4.481 4.470 -0.000 0.000 0.283 328 S C 1.427 176.167 174.600 0.233 0.000 1.320 328 S CA 0.171 58.501 58.200 0.217 0.000 1.058 328 S CB 0.563 63.878 63.200 0.193 0.000 0.882 328 S HN 0.691 nan 8.310 nan 0.000 0.498 329 S N 2.856 118.640 115.700 0.140 0.000 2.399 329 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 329 S C 0.283 174.969 174.600 0.143 0.000 1.022 329 S CA 1.022 59.293 58.200 0.118 0.000 0.983 329 S CB -0.391 62.853 63.200 0.073 0.000 0.803 329 S HN 0.819 nan 8.310 nan 0.000 0.480 330 E N 1.655 121.935 120.200 0.135 0.000 2.259 330 E HA 0.227 4.577 4.350 -0.000 0.000 0.281 330 E C -0.366 176.312 176.600 0.130 0.000 1.037 330 E CA -0.189 56.289 56.400 0.130 0.000 0.854 330 E CB 0.456 30.209 29.700 0.089 0.000 1.051 330 E HN 0.216 nan 8.360 nan 0.000 0.409 331 I N 6.584 127.260 120.570 0.176 0.000 2.578 331 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 331 I C -1.799 174.406 176.117 0.147 0.000 1.126 331 I CA -1.987 59.391 61.300 0.130 0.000 1.380 331 I CB -0.439 37.654 38.000 0.155 0.000 1.408 331 I HN 0.297 nan 8.210 nan 0.000 0.532 332 P HA 0.014 nan 4.420 nan 0.000 0.269 332 P C -0.393 176.892 177.300 -0.025 0.000 1.209 332 P CA -0.298 62.687 63.100 -0.192 0.000 0.776 332 P CB 0.822 32.257 31.700 -0.441 0.000 0.876 333 D N 2.019 122.188 120.400 -0.384 0.000 2.455 333 D HA 0.084 4.724 4.640 -0.000 0.000 0.241 333 D C 0.128 176.341 176.300 -0.147 0.000 1.138 333 D CA 0.806 54.312 54.000 -0.824 0.000 0.877 333 D CB 0.249 40.453 40.800 -0.993 0.000 1.187 333 D HN 0.490 nan 8.370 nan 0.000 0.451 334 H N 0.809 119.811 119.070 -0.113 0.000 2.902 334 H HA 0.180 4.736 4.556 -0.000 0.000 0.297 334 H C 0.570 175.941 175.328 0.073 0.000 1.406 334 H CA -0.643 55.401 56.048 -0.007 0.000 1.134 334 H CB 0.364 30.144 29.762 0.031 0.000 1.833 334 H HN 0.489 nan 8.280 nan 0.000 0.527 335 E N 0.296 120.486 120.200 -0.016 0.000 2.136 335 E HA -0.212 4.138 4.350 -0.000 0.000 0.208 335 E C -0.012 176.315 176.600 -0.455 0.000 1.035 335 E CA 2.168 58.422 56.400 -0.244 0.000 0.838 335 E CB -0.132 29.402 29.700 -0.277 0.000 0.748 335 E HN 0.377 nan 8.360 nan 0.000 0.459 336 F N -0.379 119.479 119.950 -0.154 0.000 2.730 336 F HA 0.201 4.728 4.527 -0.000 0.000 0.295 336 F C 0.969 176.650 175.800 -0.198 0.000 1.143 336 F CA -0.479 57.476 58.000 -0.075 0.000 1.367 336 F CB -0.151 38.957 39.000 0.180 0.000 0.970 336 F HN 0.053 nan 8.300 nan 0.000 0.514 337 F N 1.408 121.028 119.950 -0.549 0.000 2.120 337 F HA -0.303 4.224 4.527 -0.000 0.000 0.300 337 F C 2.667 178.640 175.800 0.288 0.000 1.095 337 F CA 2.039 59.919 58.000 -0.199 0.000 1.249 337 F CB -0.188 38.722 39.000 -0.150 0.000 0.995 337 F HN 0.126 nan 8.300 nan 0.000 0.480 338 T N -1.786 112.871 114.554 0.172 0.000 2.977 338 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 338 T C 1.802 176.515 174.700 0.022 0.000 1.105 338 T CA 0.741 62.909 62.100 0.114 0.000 1.116 338 T CB -0.683 68.246 68.868 0.101 0.000 0.878 338 T HN 0.304 nan 8.240 nan 0.000 0.509 339 A N 0.073 122.918 122.820 0.041 0.000 2.123 339 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 339 A C 1.275 178.601 177.584 -0.431 0.000 1.152 339 A CA 0.168 52.109 52.037 -0.161 0.000 0.728 339 A CB -0.633 18.269 19.000 -0.164 0.000 0.814 339 A HN 0.637 nan 8.150 nan 0.000 0.464 340 Y N 0.263 120.405 120.300 -0.264 0.000 2.532 340 Y HA 0.341 4.891 4.550 -0.000 0.000 0.283 340 Y C 1.629 177.001 175.900 -0.880 0.000 1.181 340 Y CA -0.697 57.155 58.100 -0.413 0.000 1.256 340 Y CB -0.466 37.849 38.460 -0.241 0.000 1.112 340 Y HN 0.242 nan 8.280 nan 0.000 0.521 341 G N 1.654 109.982 108.800 -0.785 0.000 2.614 341 G HA2 0.216 4.176 3.960 -0.000 0.000 0.239 341 G HA3 0.216 4.176 3.960 -0.000 0.000 0.239 341 G C -1.325 173.305 174.900 -0.450 0.000 1.240 341 G CA -0.739 43.856 45.100 -0.841 0.000 0.842 341 G HN 0.153 nan 8.290 nan 0.000 0.584 342 P HA 0.186 nan 4.420 nan 0.000 0.275 342 P C 0.103 177.339 177.300 -0.108 0.000 1.310 342 P CA 0.105 63.079 63.100 -0.210 0.000 0.904 342 P CB 1.097 32.771 31.700 -0.043 0.000 1.381 343 D N -0.009 120.282 120.400 -0.182 0.000 2.084 343 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 343 D C -0.046 176.344 176.300 0.149 0.000 0.981 343 D CA 1.307 55.306 54.000 -0.002 0.000 0.841 343 D CB -0.445 40.337 40.800 -0.030 0.000 0.997 343 D HN 0.030 nan 8.370 nan 0.000 0.454 344 Y N -2.152 118.143 120.300 -0.009 0.000 4.524 344 Y HA -0.192 4.358 4.550 -0.000 0.000 0.249 344 Y C -0.287 175.641 175.900 0.047 0.000 1.173 344 Y CA -0.119 57.976 58.100 -0.008 0.000 2.157 344 Y CB -1.961 36.464 38.460 -0.058 0.000 1.626 344 Y HN -0.040 nan 8.280 nan 0.000 0.732 345 V N -2.389 117.595 119.914 0.117 0.000 2.975 345 V HA 0.645 4.764 4.120 -0.000 0.000 0.318 345 V C 0.808 176.956 176.094 0.090 0.000 1.077 345 V CA -0.644 61.720 62.300 0.106 0.000 1.000 345 V CB 1.937 33.800 31.823 0.068 0.000 1.066 345 V HN 0.075 nan 8.190 nan 0.000 0.452 346 L N 0.398 121.674 121.223 0.088 0.000 2.202 346 L HA 0.378 4.717 4.340 -0.000 0.000 0.205 346 L C 1.252 178.110 176.870 -0.020 0.000 1.083 346 L CA 1.209 56.084 54.840 0.057 0.000 0.790 346 L CB -0.628 41.474 42.059 0.072 0.000 0.942 346 L HN 0.909 nan 8.230 nan 0.000 0.452 347 E N 0.182 120.359 120.200 -0.038 0.000 2.418 347 E HA 0.249 4.598 4.350 -0.000 0.000 0.261 347 E C -0.545 176.005 176.600 -0.083 0.000 1.070 347 E CA 0.611 56.954 56.400 -0.095 0.000 0.931 347 E CB 0.576 30.231 29.700 -0.076 0.000 0.954 347 E HN 0.201 nan 8.360 nan 0.000 0.439 348 I N 1.380 121.881 120.570 -0.115 0.000 2.509 348 I HA 0.247 4.416 4.170 -0.000 0.000 0.293 348 I C -0.443 175.623 176.117 -0.086 0.000 1.020 348 I CA -0.714 60.529 61.300 -0.094 0.000 1.088 348 I CB 2.171 40.105 38.000 -0.110 0.000 1.267 348 I HN 0.336 nan 8.210 nan 0.000 0.430 349 T N 5.884 120.400 114.554 -0.064 0.000 2.829 349 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 349 T C -2.389 172.283 174.700 -0.047 0.000 0.990 349 T CA -1.248 60.820 62.100 -0.053 0.000 1.028 349 T CB 1.302 70.145 68.868 -0.041 0.000 0.951 349 T HN 0.265 nan 8.240 nan 0.000 0.460 350 P HA 0.224 nan 4.420 nan 0.000 0.269 350 P C -0.404 176.881 177.300 -0.024 0.000 1.209 350 P CA -0.238 62.842 63.100 -0.033 0.000 0.776 350 P CB 0.442 32.122 31.700 -0.033 0.000 0.876 351 S N 0.758 116.448 115.700 -0.016 0.000 2.601 351 S HA 0.097 4.567 4.470 -0.000 0.000 0.271 351 S C 0.188 174.783 174.600 -0.009 0.000 1.305 351 S CA -0.430 57.764 58.200 -0.011 0.000 1.022 351 S CB 0.196 63.395 63.200 -0.003 0.000 0.940 351 S HN 0.435 nan 8.310 nan 0.000 0.525 352 C N 4.264 123.559 119.300 -0.008 0.000 3.025 352 C HA 0.279 4.739 4.460 -0.000 0.000 0.547 352 C C 0.950 175.938 174.990 -0.003 0.000 1.058 352 C CA -0.458 58.556 59.018 -0.007 0.000 1.164 352 C CB -2.410 25.326 27.740 -0.007 0.000 1.405 352 C HN 0.700 nan 8.230 nan 0.000 0.610 353 R N 0.161 120.660 120.500 -0.002 0.000 2.808 353 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 353 R C -3.228 173.071 176.300 -0.000 0.000 0.995 353 R CA -1.621 54.480 56.100 0.001 0.000 0.917 353 R CB 0.011 30.315 30.300 0.006 0.000 1.217 353 R HN -0.025 nan 8.270 nan 0.000 0.471 354 P HA -0.007 nan 4.420 nan 0.000 0.267 354 P C -1.105 176.192 177.300 -0.006 0.000 1.200 354 P CA 0.001 63.100 63.100 -0.003 0.000 0.772 354 P CB 0.426 32.126 31.700 -0.000 0.000 0.855 355 D N 2.022 122.413 120.400 -0.014 0.000 2.396 355 D HA 0.064 4.704 4.640 -0.000 0.000 0.225 355 D C 0.590 176.876 176.300 -0.023 0.000 1.121 355 D CA -0.371 53.613 54.000 -0.026 0.000 0.853 355 D CB 0.532 41.311 40.800 -0.035 0.000 1.043 355 D HN 0.159 nan 8.370 nan 0.000 0.500 356 R N 2.960 123.447 120.500 -0.020 0.000 2.319 356 R HA 0.088 4.428 4.340 -0.000 0.000 0.204 356 R C -0.085 176.199 176.300 -0.027 0.000 0.954 356 R CA -0.118 55.974 56.100 -0.014 0.000 1.066 356 R CB -0.141 30.157 30.300 -0.004 0.000 0.991 356 R HN 0.327 nan 8.270 nan 0.000 0.486 357 N N 2.677 121.348 118.700 -0.048 0.000 2.415 357 N HA 0.043 4.783 4.740 -0.000 0.000 0.246 357 N C -0.600 174.870 175.510 -0.067 0.000 1.078 357 N CA 0.194 53.201 53.050 -0.071 0.000 0.942 357 N CB 0.951 39.376 38.487 -0.102 0.000 1.140 357 N HN 0.167 nan 8.380 nan 0.000 0.501 358 E N 2.730 122.886 120.200 -0.073 0.000 2.257 358 E HA 0.056 4.406 4.350 -0.000 0.000 0.278 358 E C -1.405 175.130 176.600 -0.109 0.000 1.049 358 E CA -1.598 54.772 56.400 -0.050 0.000 0.876 358 E CB 0.906 30.604 29.700 -0.004 0.000 1.035 358 E HN 0.311 nan 8.360 nan 0.000 0.419 359 P HA -0.278 nan 4.420 nan 0.000 0.218 359 P C 1.007 178.278 177.300 -0.048 0.000 1.154 359 P CA 1.656 64.733 63.100 -0.037 0.000 0.872 359 P CB 0.021 31.726 31.700 0.007 0.000 0.790 360 H N -0.978 118.077 119.070 -0.024 0.000 2.421 360 H HA -0.074 4.481 4.556 -0.000 0.000 0.298 360 H C 2.094 177.407 175.328 -0.024 0.000 1.087 360 H CA 1.594 57.629 56.048 -0.021 0.000 1.330 360 H CB -0.625 29.128 29.762 -0.014 0.000 1.388 360 H HN -0.049 nan 8.280 nan 0.000 0.526 361 R N 0.712 120.706 120.500 -0.844 0.000 2.073 361 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 361 R C 1.865 178.012 176.300 -0.256 0.000 1.120 361 R CA 1.361 57.124 56.100 -0.562 0.000 0.967 361 R CB -0.296 29.693 30.300 -0.518 0.000 0.862 361 R HN 0.373 nan 8.270 nan 0.000 0.436 362 I N 1.111 121.554 120.570 -0.212 0.000 2.226 362 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 362 I C 2.356 178.406 176.117 -0.112 0.000 1.100 362 I CA 1.531 62.740 61.300 -0.152 0.000 1.374 362 I CB -1.225 36.693 38.000 -0.136 0.000 1.057 362 I HN 0.454 nan 8.210 nan 0.000 0.413 363 Q N 0.373 120.121 119.800 -0.087 0.000 2.084 363 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 363 Q C 2.320 178.304 176.000 -0.026 0.000 0.978 363 Q CA 1.757 57.533 55.803 -0.044 0.000 0.844 363 Q CB -0.006 28.725 28.738 -0.011 0.000 0.898 363 Q HN 0.483 nan 8.270 nan 0.000 0.426 364 Q N 0.013 119.796 119.800 -0.028 0.000 2.061 364 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 364 Q C 1.971 177.973 176.000 0.003 0.000 0.984 364 Q CA 1.611 57.416 55.803 0.003 0.000 0.846 364 Q CB -0.051 28.683 28.738 -0.008 0.000 0.902 364 Q HN 0.459 nan 8.270 nan 0.000 0.421 365 I N 0.158 120.695 120.570 -0.054 0.000 2.202 365 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 365 I C 2.072 178.180 176.117 -0.014 0.000 1.091 365 I CA 0.870 62.133 61.300 -0.063 0.000 1.368 365 I CB -0.198 37.724 38.000 -0.129 0.000 1.058 365 I HN 0.253 nan 8.210 nan 0.000 0.410 366 L N 0.495 121.694 121.223 -0.040 0.000 2.127 366 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 366 L C 2.264 179.132 176.870 -0.003 0.000 1.089 366 L CA 1.333 56.151 54.840 -0.038 0.000 0.757 366 L CB -0.694 41.328 42.059 -0.062 0.000 0.899 366 L HN 0.349 nan 8.230 nan 0.000 0.434 367 N N -0.392 118.318 118.700 0.017 0.000 2.207 367 N HA -0.228 4.511 4.740 -0.000 0.000 0.182 367 N C 1.866 177.404 175.510 0.047 0.000 1.020 367 N CA 1.023 54.087 53.050 0.022 0.000 0.858 367 N CB -0.245 38.257 38.487 0.024 0.000 0.991 367 N HN 0.282 nan 8.380 nan 0.000 0.427 368 Y N 0.791 121.068 120.300 -0.039 0.000 2.165 368 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 368 Y C 1.955 177.835 175.900 -0.034 0.000 1.155 368 Y CA 1.594 59.674 58.100 -0.032 0.000 1.164 368 Y CB -0.135 38.302 38.460 -0.039 0.000 0.978 368 Y HN 0.108 nan 8.280 nan 0.000 0.513 369 I N 0.114 120.784 120.570 0.166 0.000 2.202 369 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 369 I C 2.523 178.633 176.117 -0.012 0.000 1.091 369 I CA 1.654 63.002 61.300 0.080 0.000 1.368 369 I CB -0.448 37.578 38.000 0.045 0.000 1.058 369 I HN 0.131 nan 8.210 nan 0.000 0.410 370 K N 1.088 121.475 120.400 -0.022 0.000 2.103 370 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 370 K C 2.067 178.619 176.600 -0.080 0.000 1.048 370 K CA 1.646 57.906 56.287 -0.044 0.000 0.930 370 K CB -0.325 32.154 32.500 -0.035 0.000 0.716 370 K HN 0.406 nan 8.250 nan 0.000 0.444 371 G N 0.889 109.625 108.800 -0.106 0.000 2.402 371 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 371 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 371 G C 1.280 176.085 174.900 -0.158 0.000 1.162 371 G CA 0.611 45.623 45.100 -0.146 0.000 0.777 371 G HN 0.283 nan 8.290 nan 0.000 0.539 372 N N 0.671 119.244 118.700 -0.212 0.000 2.104 372 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 372 N C 2.225 177.584 175.510 -0.252 0.000 1.024 372 N CA 0.712 53.593 53.050 -0.280 0.000 0.853 372 N CB -0.329 38.125 38.487 -0.056 0.000 1.008 372 N HN 0.282 nan 8.380 nan 0.000 0.424 373 L N 0.973 122.111 121.223 -0.142 0.000 2.362 373 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 373 L C 1.928 178.714 176.870 -0.140 0.000 1.134 373 L CA 0.747 55.508 54.840 -0.131 0.000 0.807 373 L CB -0.193 41.818 42.059 -0.080 0.000 0.927 373 L HN 0.087 nan 8.230 nan 0.000 0.447 374 K N -0.863 119.439 120.400 -0.163 0.000 2.362 374 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 374 K C 1.665 178.081 176.600 -0.307 0.000 1.046 374 K CA 0.723 56.875 56.287 -0.224 0.000 0.952 374 K CB -0.054 32.283 32.500 -0.273 0.000 0.753 374 K HN 0.467 nan 8.250 nan 0.000 0.466 375 H N -0.560 118.318 119.070 -0.320 0.000 2.548 375 H HA 0.066 4.622 4.556 -0.000 0.000 0.265 375 H C -0.011 175.235 175.328 -0.137 0.000 0.969 375 H CA 0.217 56.095 56.048 -0.283 0.000 1.155 375 H CB 0.431 29.830 29.762 -0.606 0.000 1.394 375 H HN -0.118 nan 8.280 nan 0.000 0.570 376 V N 2.633 122.504 119.914 -0.072 0.000 2.389 376 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 376 V C 0.355 176.470 176.094 0.035 0.000 1.049 376 V CA -0.034 62.230 62.300 -0.060 0.000 0.932 376 V CB 1.333 33.026 31.823 -0.217 0.000 1.011 376 V HN -0.005 nan 8.190 nan 0.000 0.475 377 V N 0.000 119.987 119.914 0.121 0.000 2.409 377 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 377 V CA 0.000 62.344 62.300 0.074 0.000 1.235 377 V CB 0.000 31.847 31.823 0.039 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556