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 1t64_1_B DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEGDDDHPDS IEYGLGYDCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH 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 0.000 176.871 176.870 0.002 0.000 1.165 14 L CA 0.000 54.843 54.840 0.006 0.000 0.813 14 L CB 0.000 42.061 42.059 0.003 0.000 0.961 15 V N 2.721 122.638 119.914 0.005 0.000 2.479 15 V HA 0.392 4.512 4.120 0.000 0.000 0.281 15 V C -1.930 174.170 176.094 0.010 0.000 1.031 15 V CA -1.298 61.005 62.300 0.006 0.000 1.038 15 V CB 0.710 32.539 31.823 0.010 0.000 0.981 15 V HN 0.466 nan 8.190 nan 0.000 0.478 16 P HA 0.065 nan 4.420 nan 0.000 0.265 16 P C -0.284 177.036 177.300 0.035 0.000 1.193 16 P CA 0.080 63.183 63.100 0.005 0.000 0.765 16 P CB 0.429 32.125 31.700 -0.007 0.000 0.823 17 V N 4.952 124.884 119.914 0.030 0.000 2.530 17 V HA 0.099 4.219 4.120 0.000 0.000 0.282 17 V C -0.226 175.932 176.094 0.108 0.000 1.048 17 V CA -0.074 62.260 62.300 0.056 0.000 0.997 17 V CB 0.133 31.966 31.823 0.017 0.000 0.987 17 V HN 0.452 nan 8.190 nan 0.000 0.477 18 Y N 5.679 125.983 120.300 0.007 0.000 2.388 18 Y HA 0.480 5.030 4.550 -0.000 0.000 0.328 18 Y C 0.028 175.969 175.900 0.068 0.000 0.963 18 Y CA -1.238 56.880 58.100 0.030 0.000 1.240 18 Y CB 0.917 39.439 38.460 0.103 0.000 1.118 18 Y HN 0.428 nan 8.280 nan 0.000 0.484 19 I N 7.890 128.321 120.570 -0.231 0.000 2.494 19 I HA 0.015 4.185 4.170 0.000 0.000 0.289 19 I C -0.706 175.213 176.117 -0.330 0.000 1.106 19 I CA 0.364 61.505 61.300 -0.264 0.000 1.369 19 I CB -0.889 36.956 38.000 -0.260 0.000 1.410 19 I HN 0.660 nan 8.210 nan 0.000 0.523 20 Y N 5.980 126.060 120.300 -0.366 0.000 2.521 20 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 20 Y C -0.929 174.903 175.900 -0.113 0.000 1.151 20 Y CA -0.923 57.016 58.100 -0.267 0.000 1.054 20 Y CB 1.632 39.813 38.460 -0.466 0.000 1.338 20 Y HN 0.592 nan 8.280 nan 0.000 0.453 21 S N 5.196 120.284 115.700 -1.020 0.000 2.579 21 S HA 0.549 5.019 4.470 0.000 0.000 0.272 21 S C -2.828 171.079 174.600 -1.156 0.000 1.141 21 S CA -1.348 56.226 58.200 -1.043 0.000 0.843 21 S CB 2.568 65.539 63.200 -0.382 0.000 1.122 21 S HN 0.392 nan 8.310 nan 0.000 0.468 22 P HA -0.147 nan 4.420 nan 0.000 0.216 22 P C 0.914 178.134 177.300 -0.133 0.000 1.153 22 P CA 1.610 64.569 63.100 -0.236 0.000 0.858 22 P CB -0.028 31.652 31.700 -0.034 0.000 0.789 23 E N -1.178 118.951 120.200 -0.118 0.000 2.110 23 E HA -0.190 4.160 4.350 0.000 0.000 0.193 23 E C 2.199 178.795 176.600 -0.007 0.000 0.988 23 E CA 0.946 57.320 56.400 -0.044 0.000 0.804 23 E CB -1.067 28.612 29.700 -0.034 0.000 0.745 23 E HN 0.397 nan 8.360 nan 0.000 0.458 24 Y N 0.374 120.562 120.300 -0.186 0.000 2.145 24 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 24 Y C 2.131 177.987 175.900 -0.074 0.000 1.145 24 Y CA 1.016 59.028 58.100 -0.147 0.000 1.148 24 Y CB -0.053 38.287 38.460 -0.200 0.000 0.981 24 Y HN -0.132 nan 8.280 nan 0.000 0.507 25 V N -0.361 119.451 119.914 -0.169 0.000 2.332 25 V HA -0.327 3.793 4.120 0.000 0.000 0.248 25 V C 2.642 178.705 176.094 -0.053 0.000 1.055 25 V CA 2.119 64.349 62.300 -0.116 0.000 1.038 25 V CB -0.926 30.962 31.823 0.107 0.000 0.651 25 V HN 0.572 nan 8.190 nan 0.000 0.450 26 S N -0.682 115.011 115.700 -0.012 0.000 2.370 26 S HA -0.290 4.180 4.470 0.000 0.000 0.226 26 S C 1.996 176.601 174.600 0.008 0.000 1.033 26 S CA 2.320 60.533 58.200 0.021 0.000 1.011 26 S CB -0.325 62.892 63.200 0.028 0.000 0.852 26 S HN 0.461 nan 8.310 nan 0.000 0.457 27 M N 1.379 120.967 119.600 -0.021 0.000 2.099 27 M HA 0.024 4.504 4.480 0.000 0.000 0.262 27 M C 2.187 178.511 176.300 0.039 0.000 1.067 27 M CA 1.621 56.924 55.300 0.005 0.000 1.124 27 M CB -1.341 31.261 32.600 0.003 0.000 1.353 27 M HN 0.492 nan 8.290 nan 0.000 0.410 28 C N 0.823 120.066 119.300 -0.095 0.000 2.419 28 C HA -0.092 4.368 4.460 0.000 0.000 0.281 28 C C 1.526 176.615 174.990 0.165 0.000 1.336 28 C CA 0.892 59.913 59.018 0.005 0.000 1.770 28 C CB -1.387 26.218 27.740 -0.224 0.000 1.929 28 C HN 0.517 nan 8.230 nan 0.000 0.509 29 D N 0.216 120.661 120.400 0.075 0.000 2.358 29 D HA 0.038 4.678 4.640 0.000 0.000 0.224 29 D C 1.732 178.060 176.300 0.047 0.000 1.123 29 D CA 0.400 54.440 54.000 0.066 0.000 0.833 29 D CB -0.037 40.803 40.800 0.066 0.000 0.946 29 D HN 0.618 nan 8.370 nan 0.000 0.505 30 S N -0.861 114.871 115.700 0.054 0.000 2.548 30 S HA 0.120 4.590 4.470 0.000 0.000 0.215 30 S C 0.835 175.422 174.600 -0.021 0.000 0.976 30 S CA -0.331 57.884 58.200 0.025 0.000 0.908 30 S CB 0.053 63.276 63.200 0.038 0.000 0.781 30 S HN 0.077 nan 8.310 nan 0.000 0.519 31 L N 2.635 123.814 121.223 -0.074 0.000 2.305 31 L HA 0.572 4.912 4.340 0.000 0.000 0.281 31 L C 0.754 177.572 176.870 -0.086 0.000 1.085 31 L CA -0.725 54.035 54.840 -0.134 0.000 0.813 31 L CB 0.738 42.621 42.059 -0.293 0.000 1.157 31 L HN 0.222 nan 8.230 nan 0.000 0.436 32 A N 3.017 125.799 122.820 -0.062 0.000 2.561 32 A HA 0.373 4.693 4.320 0.000 0.000 0.234 32 A C 1.106 178.663 177.584 -0.046 0.000 1.055 32 A CA 0.890 52.903 52.037 -0.039 0.000 0.756 32 A CB 0.194 19.179 19.000 -0.025 0.000 0.986 32 A HN 1.034 nan 8.150 nan 0.000 0.505 33 K N 0.643 121.021 120.400 -0.036 0.000 3.578 33 K HA -0.158 4.162 4.320 0.000 0.000 0.268 33 K C 0.219 176.777 176.600 -0.070 0.000 0.986 33 K CA 1.590 57.852 56.287 -0.042 0.000 1.133 33 K CB -2.665 nan 32.500 nan 0.000 1.317 33 K HN 1.105 nan 8.250 nan 0.000 0.517 34 I N 2.184 122.702 120.570 -0.086 0.000 2.315 34 I HA 0.373 4.543 4.170 0.000 0.000 0.291 34 I C -2.116 173.953 176.117 -0.080 0.000 1.006 34 I CA -2.481 58.748 61.300 -0.119 0.000 1.265 34 I CB 0.704 38.608 38.000 -0.159 0.000 1.387 34 I HN 0.120 nan 8.210 nan 0.000 0.475 35 P HA 0.020 nan 4.420 nan 0.000 0.266 35 P C -0.278 177.007 177.300 -0.026 0.000 1.193 35 P CA -0.005 63.067 63.100 -0.046 0.000 0.770 35 P CB 0.440 32.110 31.700 -0.050 0.000 0.836 36 K N 2.482 122.872 120.400 -0.016 0.000 2.518 36 K HA 0.120 4.440 4.320 0.000 0.000 0.244 36 K C 1.220 177.793 176.600 -0.045 0.000 1.232 36 K CA -0.060 56.227 56.287 0.000 0.000 1.189 36 K CB 0.152 32.676 32.500 0.041 0.000 1.737 36 K HN 0.342 nan 8.250 nan 0.000 0.333 37 R N 0.849 121.343 120.500 -0.011 0.000 2.161 37 R HA -0.013 4.327 4.340 0.000 0.000 0.213 37 R C 1.851 178.174 176.300 0.039 0.000 1.055 37 R CA 0.902 56.988 56.100 -0.023 0.000 0.996 37 R CB 0.133 30.455 30.300 0.037 0.000 0.901 37 R HN 0.456 nan 8.270 nan 0.000 0.456 38 A N -0.030 122.853 122.820 0.104 0.000 1.902 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 2.107 179.799 177.584 0.180 0.000 1.181 38 A CA 1.907 54.042 52.037 0.163 0.000 0.623 38 A CB -0.732 18.324 19.000 0.093 0.000 0.818 38 A HN 0.380 nan 8.150 nan 0.000 0.443 39 S N -1.102 114.677 115.700 0.131 0.000 2.382 39 S HA -0.140 4.330 4.470 0.000 0.000 0.228 39 S C 2.099 176.769 174.600 0.117 0.000 1.027 39 S CA 1.641 59.978 58.200 0.228 0.000 0.991 39 S CB -0.428 62.963 63.200 0.318 0.000 0.823 39 S HN 0.537 nan 8.310 nan 0.000 0.469 40 M N 0.366 119.794 119.600 -0.287 0.000 2.080 40 M HA -0.105 4.375 4.480 0.000 0.000 0.260 40 M C 2.070 178.391 176.300 0.035 0.000 1.068 40 M CA 1.403 56.440 55.300 -0.439 0.000 1.109 40 M CB -0.483 31.785 32.600 -0.554 0.000 1.342 40 M HN 0.229 nan 8.290 nan 0.000 0.405 41 V N -0.634 119.336 119.914 0.094 0.000 2.295 41 V HA -0.309 3.811 4.120 0.000 0.000 0.246 41 V C 2.266 178.499 176.094 0.232 0.000 1.049 41 V CA 2.449 64.857 62.300 0.180 0.000 1.024 41 V CB -1.008 30.998 31.823 0.304 0.000 0.648 41 V HN 0.511 nan 8.190 nan 0.000 0.447 42 H N -0.141 119.060 119.070 0.219 0.000 2.357 42 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 42 H C 2.552 177.937 175.328 0.095 0.000 1.082 42 H CA 1.909 58.080 56.048 0.204 0.000 1.342 42 H CB -0.272 29.611 29.762 0.202 0.000 1.389 42 H HN 0.330 nan 8.280 nan 0.000 0.511 43 S N -0.738 115.011 115.700 0.081 0.000 2.370 43 S HA -0.141 4.329 4.470 0.000 0.000 0.226 43 S C 2.117 176.617 174.600 -0.167 0.000 1.033 43 S CA 1.299 59.546 58.200 0.078 0.000 1.011 43 S CB -0.510 63.054 63.200 0.607 0.000 0.852 43 S HN 0.409 nan 8.310 nan 0.000 0.457 44 L N 1.358 122.501 121.223 -0.134 0.000 2.056 44 L HA 0.140 4.480 4.340 0.000 0.000 0.207 44 L C 2.066 178.856 176.870 -0.133 0.000 1.078 44 L CA 1.528 56.179 54.840 -0.315 0.000 0.749 44 L CB -0.585 41.437 42.059 -0.062 0.000 0.901 44 L HN 0.386 nan 8.230 nan 0.000 0.433 45 I N -0.547 119.969 120.570 -0.089 0.000 2.163 45 I HA -0.325 3.845 4.170 0.000 0.000 0.243 45 I C 2.532 178.538 176.117 -0.184 0.000 1.085 45 I CA 1.769 63.020 61.300 -0.081 0.000 1.347 45 I CB -0.319 37.628 38.000 -0.088 0.000 1.044 45 I HN 0.428 nan 8.210 nan 0.000 0.408 46 E N 1.175 121.093 120.200 -0.469 0.000 2.077 46 E HA -0.247 4.103 4.350 0.000 0.000 0.193 46 E C 2.241 178.671 176.600 -0.283 0.000 0.989 46 E CA 1.286 57.290 56.400 -0.660 0.000 0.800 46 E CB -0.025 29.139 29.700 -0.895 0.000 0.746 46 E HN 0.491 nan 8.360 nan 0.000 0.452 47 A N 0.025 122.670 122.820 -0.293 0.000 1.933 47 A HA -0.158 4.162 4.320 0.000 0.000 0.218 47 A C 1.543 178.964 177.584 -0.273 0.000 1.175 47 A CA 1.126 52.985 52.037 -0.297 0.000 0.628 47 A CB -0.651 18.023 19.000 -0.542 0.000 0.814 47 A HN 0.424 nan 8.150 nan 0.000 0.444 48 Y N -1.331 118.876 120.300 -0.156 0.000 2.490 48 Y HA 0.337 4.887 4.550 -0.000 0.000 0.281 48 Y C 1.665 177.546 175.900 -0.033 0.000 1.174 48 Y CA 0.151 58.199 58.100 -0.086 0.000 1.295 48 Y CB -0.124 38.283 38.460 -0.088 0.000 1.062 48 Y HN 0.516 nan 8.280 nan 0.000 0.522 49 A N -0.642 122.265 122.820 0.144 0.000 2.899 49 A HA -0.272 4.048 4.320 0.000 0.000 0.257 49 A C 1.304 178.983 177.584 0.158 0.000 1.335 49 A CA 1.334 53.495 52.037 0.207 0.000 0.924 49 A CB -2.185 16.853 19.000 0.064 0.000 1.105 49 A HN 0.521 nan 8.150 nan 0.000 0.765 50 L N -1.128 120.181 121.223 0.144 0.000 2.291 50 L HA -0.114 4.226 4.340 0.000 0.000 0.214 50 L C 2.310 179.165 176.870 -0.025 0.000 1.120 50 L CA 1.601 56.452 54.840 0.019 0.000 0.799 50 L CB -0.877 41.163 42.059 -0.030 0.000 0.925 50 L HN 0.897 nan 8.230 nan 0.000 0.446 51 H N -0.581 118.371 119.070 -0.196 0.000 2.422 51 H HA -0.162 4.394 4.556 0.000 0.000 0.298 51 H C 2.007 177.322 175.328 -0.021 0.000 1.098 51 H CA 1.037 56.997 56.048 -0.148 0.000 1.315 51 H CB -0.167 29.563 29.762 -0.055 0.000 1.382 51 H HN 0.062 nan 8.280 nan 0.000 0.523 52 K N 0.061 120.189 120.400 -0.454 0.000 2.362 52 K HA -0.016 4.304 4.320 0.000 0.000 0.200 52 K C 1.680 178.201 176.600 -0.132 0.000 1.046 52 K CA 0.682 56.773 56.287 -0.327 0.000 0.952 52 K CB 0.300 32.611 32.500 -0.316 0.000 0.753 52 K HN 0.394 nan 8.250 nan 0.000 0.466 53 Q N -0.692 119.054 119.800 -0.090 0.000 2.247 53 Q HA 0.236 4.576 4.340 0.000 0.000 0.204 53 Q C -0.201 175.784 176.000 -0.026 0.000 0.872 53 Q CA 0.270 56.043 55.803 -0.050 0.000 0.951 53 Q CB 0.604 29.314 28.738 -0.046 0.000 1.099 53 Q HN 0.287 nan 8.270 nan 0.000 0.501 54 M N -0.433 119.162 119.600 -0.008 0.000 2.658 54 M HA 0.413 4.893 4.480 0.000 0.000 0.295 54 M C -0.278 176.072 176.300 0.083 0.000 1.248 54 M CA -0.755 54.570 55.300 0.041 0.000 0.843 54 M CB 2.621 35.255 32.600 0.057 0.000 1.749 54 M HN -0.259 nan 8.290 nan 0.000 0.464 55 R N 1.850 122.408 120.500 0.096 0.000 2.220 55 R HA 0.445 4.785 4.340 0.000 0.000 0.340 55 R C -1.060 175.332 176.300 0.153 0.000 1.076 55 R CA -0.208 55.950 56.100 0.096 0.000 0.920 55 R CB 0.024 30.361 30.300 0.061 0.000 1.062 55 R HN 0.613 nan 8.270 nan 0.000 0.469 56 I N 5.333 126.016 120.570 0.188 0.000 2.505 56 I HA 0.058 4.228 4.170 0.000 0.000 0.287 56 I C -0.260 175.936 176.117 0.132 0.000 1.104 56 I CA -0.189 61.258 61.300 0.244 0.000 1.387 56 I CB 1.041 39.236 38.000 0.325 0.000 1.404 56 I HN 0.253 nan 8.210 nan 0.000 0.528 57 V N 6.827 126.785 119.914 0.074 0.000 2.444 57 V HA 0.205 4.325 4.120 0.000 0.000 0.294 57 V C 0.154 176.213 176.094 -0.058 0.000 1.022 57 V CA -0.991 61.312 62.300 0.004 0.000 0.850 57 V CB 1.793 33.606 31.823 -0.018 0.000 0.992 57 V HN 0.659 nan 8.190 nan 0.000 0.426 58 K N 7.886 128.246 120.400 -0.067 0.000 2.416 58 K HA 0.250 4.570 4.320 0.000 0.000 0.283 58 K C -2.268 174.230 176.600 -0.171 0.000 1.037 58 K CA -0.806 55.404 56.287 -0.127 0.000 0.995 58 K CB 0.686 33.130 32.500 -0.092 0.000 0.938 58 K HN 0.408 nan 8.250 nan 0.000 0.475 59 P HA 0.141 nan 4.420 nan 0.000 0.275 59 P C -0.957 176.214 177.300 -0.216 0.000 1.227 59 P CA -0.280 62.629 63.100 -0.319 0.000 0.781 59 P CB 0.972 32.289 31.700 -0.638 0.000 0.906 60 K N 2.119 122.422 120.400 -0.163 0.000 2.168 60 K HA 0.346 4.666 4.320 0.000 0.000 0.258 60 K C 0.016 176.544 176.600 -0.119 0.000 1.010 60 K CA -0.563 55.657 56.287 -0.112 0.000 0.929 60 K CB 0.034 32.488 32.500 -0.077 0.000 0.998 60 K HN 0.384 nan 8.250 nan 0.000 0.479 61 V N 1.568 121.431 119.914 -0.084 0.000 2.546 61 V HA 0.491 4.611 4.120 0.000 0.000 0.284 61 V C 0.937 176.992 176.094 -0.066 0.000 1.050 61 V CA -0.900 61.352 62.300 -0.078 0.000 0.981 61 V CB 0.938 32.725 31.823 -0.060 0.000 0.990 61 V HN 1.058 nan 8.190 nan 0.000 0.474 62 A N 4.475 127.250 122.820 -0.074 0.000 2.477 62 A HA 0.475 4.795 4.320 0.000 0.000 0.246 62 A C 0.818 178.379 177.584 -0.037 0.000 1.078 62 A CA 0.092 52.101 52.037 -0.046 0.000 0.770 62 A CB 0.041 19.020 19.000 -0.036 0.000 1.011 62 A HN 1.129 nan 8.150 nan 0.000 0.494 63 S N 2.610 118.310 115.700 0.000 0.000 2.600 63 S HA 0.242 4.712 4.470 0.000 0.000 0.265 63 S C 1.124 175.759 174.600 0.058 0.000 1.325 63 S CA 0.248 58.466 58.200 0.029 0.000 1.002 63 S CB 0.356 63.575 63.200 0.033 0.000 0.921 63 S HN 0.811 nan 8.310 nan 0.000 0.554 64 M N 1.060 120.723 119.600 0.105 0.000 2.106 64 M HA -0.142 4.338 4.480 0.000 0.000 0.259 64 M C 2.088 178.452 176.300 0.106 0.000 1.068 64 M CA 2.251 57.638 55.300 0.145 0.000 1.100 64 M CB -1.091 31.597 32.600 0.147 0.000 1.351 64 M HN 0.976 nan 8.290 nan 0.000 0.404 65 E N -0.445 119.802 120.200 0.078 0.000 2.077 65 E HA -0.255 4.095 4.350 0.000 0.000 0.193 65 E C 1.771 178.417 176.600 0.076 0.000 0.989 65 E CA 1.721 58.163 56.400 0.069 0.000 0.800 65 E CB -0.232 29.498 29.700 0.050 0.000 0.746 65 E HN 0.727 nan 8.360 nan 0.000 0.452 66 E N 0.097 120.339 120.200 0.070 0.000 2.051 66 E HA -0.174 4.176 4.350 0.000 0.000 0.192 66 E C 2.227 178.896 176.600 0.114 0.000 0.991 66 E CA 1.558 58.003 56.400 0.076 0.000 0.799 66 E CB -0.089 29.642 29.700 0.051 0.000 0.748 66 E HN 0.383 nan 8.360 nan 0.000 0.449 67 M N 0.221 119.897 119.600 0.126 0.000 2.213 67 M HA -0.099 4.381 4.480 0.000 0.000 0.263 67 M C 2.333 178.780 176.300 0.245 0.000 1.062 67 M CA 1.153 56.575 55.300 0.204 0.000 1.105 67 M CB -0.125 32.573 32.600 0.163 0.000 1.385 67 M HN 0.086 nan 8.290 nan 0.000 0.417 68 A N 0.230 123.154 122.820 0.173 0.000 2.216 68 A HA -0.002 4.318 4.320 0.000 0.000 0.214 68 A C 2.231 179.888 177.584 0.121 0.000 1.160 68 A CA 1.757 53.880 52.037 0.143 0.000 0.725 68 A CB -1.377 17.686 19.000 0.104 0.000 0.784 68 A HN 0.591 nan 8.150 nan 0.000 0.472 69 T N -2.293 112.343 114.554 0.136 0.000 2.881 69 T HA -0.034 4.316 4.350 0.000 0.000 0.270 69 T C 1.520 176.324 174.700 0.174 0.000 1.068 69 T CA 1.822 64.001 62.100 0.132 0.000 1.131 69 T CB -0.288 68.657 68.868 0.127 0.000 0.871 69 T HN 0.457 nan 8.240 nan 0.000 0.479 70 F N -0.180 119.757 119.950 -0.022 0.000 2.495 70 F HA 0.294 4.821 4.527 0.000 0.000 0.272 70 F C 0.623 176.325 175.800 -0.162 0.000 0.919 70 F CA -0.925 56.985 58.000 -0.150 0.000 1.178 70 F CB 0.403 39.237 39.000 -0.277 0.000 1.030 70 F HN 0.099 nan 8.300 nan 0.000 0.777 71 H N 1.623 120.655 119.070 -0.064 0.000 2.629 71 H HA 0.246 4.802 4.556 -0.000 0.000 0.357 71 H C 0.381 175.685 175.328 -0.041 0.000 1.121 71 H CA 0.657 56.625 56.048 -0.134 0.000 1.406 71 H CB 0.887 30.749 29.762 0.166 0.000 1.456 71 H HN 0.153 nan 8.280 nan 0.000 0.579 72 T N -0.471 114.140 114.554 0.095 0.000 2.898 72 T HA -0.010 4.340 4.350 0.000 0.000 0.301 72 T C 0.966 175.738 174.700 0.120 0.000 1.049 72 T CA -0.849 61.298 62.100 0.078 0.000 1.095 72 T CB 0.788 69.696 68.868 0.067 0.000 0.976 72 T HN 0.365 nan 8.240 nan 0.000 0.539 73 D N 1.664 122.110 120.400 0.077 0.000 2.123 73 D HA -0.090 4.550 4.640 0.000 0.000 0.196 73 D C 2.316 178.636 176.300 0.034 0.000 0.992 73 D CA 1.773 55.806 54.000 0.055 0.000 0.833 73 D CB -0.757 40.067 40.800 0.039 0.000 0.954 73 D HN 0.775 nan 8.370 nan 0.000 0.455 74 A N -0.006 122.850 122.820 0.061 0.000 1.898 74 A HA -0.203 4.117 4.320 0.000 0.000 0.216 74 A C 2.187 179.727 177.584 -0.074 0.000 1.181 74 A CA 1.192 53.266 52.037 0.062 0.000 0.620 74 A CB -0.940 18.162 19.000 0.169 0.000 0.819 74 A HN 0.324 nan 8.150 nan 0.000 0.442 75 Y N 0.570 120.736 120.300 -0.223 0.000 2.163 75 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 75 Y C 1.915 177.651 175.900 -0.273 0.000 1.136 75 Y CA 1.674 59.475 58.100 -0.498 0.000 1.147 75 Y CB -0.388 37.934 38.460 -0.230 0.000 0.987 75 Y HN 0.205 nan 8.280 nan 0.000 0.509 76 L N -0.126 120.963 121.223 -0.223 0.000 2.046 76 L HA -0.273 4.067 4.340 0.000 0.000 0.208 76 L C 2.517 179.253 176.870 -0.223 0.000 1.077 76 L CA 1.768 56.502 54.840 -0.177 0.000 0.747 76 L CB -0.701 41.401 42.059 0.071 0.000 0.896 76 L HN 0.247 nan 8.230 nan 0.000 0.432 77 Q N -1.118 118.563 119.800 -0.197 0.000 2.135 77 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 77 Q C 2.095 177.917 176.000 -0.298 0.000 0.981 77 Q CA 1.861 57.521 55.803 -0.239 0.000 0.856 77 Q CB -0.230 28.427 28.738 -0.136 0.000 0.902 77 Q HN 0.512 nan 8.270 nan 0.000 0.425 78 H N -0.067 118.759 119.070 -0.406 0.000 2.326 78 H HA -0.116 4.440 4.556 0.000 0.000 0.301 78 H C 1.719 176.814 175.328 -0.388 0.000 1.081 78 H CA 1.201 56.996 56.048 -0.423 0.000 1.334 78 H CB -0.027 29.413 29.762 -0.535 0.000 1.385 78 H HN 0.098 nan 8.280 nan 0.000 0.504 79 L N 0.962 121.941 121.223 -0.406 0.000 2.013 79 L HA -0.235 4.105 4.340 0.000 0.000 0.212 79 L C 2.605 179.306 176.870 -0.282 0.000 1.073 79 L CA 2.040 56.702 54.840 -0.297 0.000 0.753 79 L CB -1.141 40.763 42.059 -0.260 0.000 0.890 79 L HN 0.466 nan 8.230 nan 0.000 0.432 80 Q N -0.870 118.638 119.800 -0.486 0.000 2.112 80 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 80 Q C 2.335 178.057 176.000 -0.463 0.000 0.987 80 Q CA 2.190 57.529 55.803 -0.774 0.000 0.858 80 Q CB -0.026 28.067 28.738 -1.076 0.000 0.905 80 Q HN 0.407 nan 8.270 nan 0.000 0.420 81 K N -0.773 119.365 120.400 -0.436 0.000 2.001 81 K HA -0.128 4.192 4.320 0.000 0.000 0.208 81 K C 1.962 178.366 176.600 -0.325 0.000 1.048 81 K CA 1.423 57.489 56.287 -0.369 0.000 0.932 81 K CB -0.051 32.185 32.500 -0.440 0.000 0.715 81 K HN 0.075 nan 8.250 nan 0.000 0.437 82 V N 0.558 120.226 119.914 -0.409 0.000 2.287 82 V HA -0.268 3.852 4.120 0.000 0.000 0.248 82 V C 2.330 178.324 176.094 -0.167 0.000 1.053 82 V CA 2.160 64.298 62.300 -0.270 0.000 1.027 82 V CB -0.533 31.133 31.823 -0.262 0.000 0.646 82 V HN 0.462 nan 8.190 nan 0.000 0.447 83 S N -1.130 114.469 115.700 -0.169 0.000 2.383 83 S HA -0.302 4.168 4.470 0.000 0.000 0.229 83 S C 2.005 176.554 174.600 -0.085 0.000 1.030 83 S CA 2.180 60.319 58.200 -0.102 0.000 1.002 83 S CB -0.113 63.070 63.200 -0.029 0.000 0.829 83 S HN 0.686 nan 8.310 nan 0.000 0.467 84 Q N 0.136 119.868 119.800 -0.113 0.000 2.123 84 Q HA 0.133 4.473 4.340 0.000 0.000 0.196 84 Q C 2.100 178.057 176.000 -0.070 0.000 0.958 84 Q CA 1.294 57.045 55.803 -0.086 0.000 0.841 84 Q CB -0.017 28.659 28.738 -0.104 0.000 0.915 84 Q HN 0.565 nan 8.270 nan 0.000 0.455 85 E N -0.710 119.440 120.200 -0.083 0.000 2.299 85 E HA 0.149 4.499 4.350 0.000 0.000 0.193 85 E C 0.465 177.042 176.600 -0.039 0.000 0.998 85 E CA 0.338 56.705 56.400 -0.056 0.000 0.851 85 E CB 0.378 30.045 29.700 -0.056 0.000 0.795 85 E HN 0.364 nan 8.360 nan 0.000 0.492 86 G N 0.582 109.354 108.800 -0.047 0.000 2.741 86 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 86 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 86 G C 0.022 174.917 174.900 -0.007 0.000 1.364 86 G CA -0.425 44.658 45.100 -0.028 0.000 0.866 86 G HN 0.330 nan 8.290 nan 0.000 0.555 87 D N -0.339 120.067 120.400 0.009 0.000 2.669 87 D HA 0.497 5.137 4.640 0.000 0.000 0.229 87 D C 1.224 177.545 176.300 0.036 0.000 1.092 87 D CA 1.615 55.634 54.000 0.032 0.000 1.175 87 D CB -1.356 nan 40.800 nan 0.000 1.133 87 D HN 1.435 nan 8.370 nan 0.000 0.471 88 D N -0.558 119.866 120.400 0.040 0.000 2.388 88 D HA 0.423 5.063 4.640 0.000 0.000 0.221 88 D C 1.027 177.364 176.300 0.061 0.000 1.133 88 D CA 0.966 54.991 54.000 0.042 0.000 0.831 88 D CB -1.184 39.635 40.800 0.033 0.000 0.962 88 D HN 1.181 nan 8.370 nan 0.000 0.502 89 D N 0.454 120.903 120.400 0.081 0.000 2.746 89 D HA -0.180 4.460 4.640 0.000 0.000 0.241 89 D C 0.195 176.559 176.300 0.107 0.000 1.140 89 D CA 0.705 54.758 54.000 0.089 0.000 0.707 89 D CB -2.819 38.009 40.800 0.048 0.000 1.034 89 D HN 0.820 nan 8.370 nan 0.000 0.423 90 H N -0.221 118.907 119.070 0.096 0.000 2.848 90 H HA 0.268 4.824 4.556 0.000 0.000 0.341 90 H C -1.422 173.998 175.328 0.154 0.000 1.060 90 H CA -0.764 55.367 56.048 0.138 0.000 1.444 90 H CB 1.407 31.291 29.762 0.204 0.000 1.446 90 H HN 0.176 nan 8.280 nan 0.000 0.583 91 P HA -0.151 nan 4.420 nan 0.000 0.217 91 P C 0.562 177.891 177.300 0.050 0.000 1.148 91 P CA 1.309 64.340 63.100 -0.114 0.000 0.834 91 P CB 0.336 31.902 31.700 -0.223 0.000 0.783 92 D N -2.110 118.465 120.400 0.293 0.000 2.340 92 D HA 0.043 4.683 4.640 0.000 0.000 0.220 92 D C 1.745 178.026 176.300 -0.031 0.000 1.039 92 D CA 0.491 54.543 54.000 0.087 0.000 0.866 92 D CB -0.229 40.651 40.800 0.132 0.000 0.913 92 D HN 0.086 nan 8.370 nan 0.000 0.523 93 S N 0.376 116.208 115.700 0.221 0.000 2.368 93 S HA -0.032 4.438 4.470 0.000 0.000 0.224 93 S C 2.093 176.789 174.600 0.160 0.000 1.029 93 S CA 0.371 58.749 58.200 0.297 0.000 0.988 93 S CB 0.108 63.566 63.200 0.430 0.000 0.838 93 S HN 0.284 nan 8.310 nan 0.000 0.462 94 I N 1.254 121.875 120.570 0.084 0.000 2.163 94 I HA -0.200 3.970 4.170 0.000 0.000 0.243 94 I C 2.645 178.761 176.117 -0.001 0.000 1.085 94 I CA 1.317 62.643 61.300 0.043 0.000 1.347 94 I CB -0.329 37.681 38.000 0.017 0.000 1.044 94 I HN 0.236 nan 8.210 nan 0.000 0.408 95 E N 0.556 120.704 120.200 -0.088 0.000 2.118 95 E HA -0.231 4.119 4.350 0.000 0.000 0.195 95 E C 1.620 178.115 176.600 -0.174 0.000 0.992 95 E CA 1.545 57.831 56.400 -0.191 0.000 0.804 95 E CB -0.162 29.333 29.700 -0.342 0.000 0.741 95 E HN 0.463 nan 8.360 nan 0.000 0.458 96 Y N -0.823 119.465 120.300 -0.020 0.000 2.502 96 Y HA 0.243 4.793 4.550 0.000 0.000 0.295 96 Y C 1.562 177.531 175.900 0.116 0.000 1.193 96 Y CA 0.610 58.745 58.100 0.058 0.000 1.295 96 Y CB 0.319 38.825 38.460 0.077 0.000 1.059 96 Y HN 0.203 nan 8.280 nan 0.000 0.514 97 G N -0.672 108.234 108.800 0.177 0.000 2.175 97 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 97 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 97 G C -0.182 174.784 174.900 0.111 0.000 0.982 97 G CA -0.258 44.911 45.100 0.115 0.000 0.641 97 G HN 0.074 nan 8.290 nan 0.000 0.527 98 L N 0.714 122.042 121.223 0.175 0.000 2.395 98 L HA 0.780 5.120 4.340 0.000 0.000 0.269 98 L C 1.164 178.099 176.870 0.107 0.000 1.133 98 L CA 1.090 56.029 54.840 0.164 0.000 0.812 98 L CB 0.724 42.937 42.059 0.256 0.000 1.125 98 L HN 1.207 nan 8.230 nan 0.000 0.452 99 G N 1.161 110.010 108.800 0.082 0.000 2.334 99 G HA2 -0.101 3.859 3.960 0.000 0.000 0.249 99 G HA3 -0.101 3.859 3.960 0.000 0.000 0.249 99 G C 0.054 174.999 174.900 0.075 0.000 1.327 99 G CA -0.029 45.120 45.100 0.080 0.000 0.979 99 G HN 0.386 nan 8.290 nan 0.000 0.471 100 Y N 1.925 122.188 120.300 -0.061 0.000 2.014 100 Y HA -0.210 4.340 4.550 0.000 0.000 0.272 100 Y C 2.641 178.468 175.900 -0.121 0.000 1.164 100 Y CA 3.313 61.366 58.100 -0.079 0.000 1.114 100 Y CB -0.127 38.273 38.460 -0.100 0.000 0.961 100 Y HN 0.536 nan 8.280 nan 0.000 0.489 101 D N -1.892 118.327 120.400 -0.302 0.000 2.336 101 D HA 0.002 4.642 4.640 0.000 0.000 0.229 101 D C -0.220 175.771 176.300 -0.515 0.000 1.061 101 D CA 0.348 53.946 54.000 -0.669 0.000 0.875 101 D CB -0.855 39.375 40.800 -0.951 0.000 0.904 101 D HN 0.155 nan 8.370 nan 0.000 0.525 102 C N 1.623 120.764 119.300 -0.264 0.000 3.166 102 C HA 0.248 4.708 4.460 0.000 0.000 0.277 102 C C -2.692 172.290 174.990 -0.013 0.000 0.984 102 C CA -1.253 57.598 59.018 -0.278 0.000 1.142 102 C CB 0.288 27.789 27.740 -0.398 0.000 1.721 102 C HN 0.134 nan 8.230 nan 0.000 0.628 103 P HA 0.174 nan 4.420 nan 0.000 0.268 103 P C -0.174 177.244 177.300 0.197 0.000 1.204 103 P CA 0.637 63.810 63.100 0.121 0.000 0.768 103 P CB 0.698 32.440 31.700 0.071 0.000 0.842 104 A N 2.952 125.860 122.820 0.147 0.000 2.475 104 A HA 0.415 4.735 4.320 0.000 0.000 0.293 104 A C 0.530 178.146 177.584 0.053 0.000 1.252 104 A CA 0.509 52.617 52.037 0.119 0.000 0.920 104 A CB -0.837 18.236 19.000 0.121 0.000 1.125 104 A HN 0.531 nan 8.150 nan 0.000 0.528 105 T N 1.843 116.401 114.554 0.007 0.000 2.868 105 T HA 0.439 4.789 4.350 0.000 0.000 0.306 105 T C -0.691 173.968 174.700 -0.069 0.000 1.224 105 T CA -0.572 61.511 62.100 -0.029 0.000 1.012 105 T CB 0.854 69.704 68.868 -0.031 0.000 1.221 105 T HN 0.644 nan 8.240 nan 0.000 0.499 106 E N 0.651 120.818 120.200 -0.055 0.000 2.452 106 E HA 0.398 4.748 4.350 0.000 0.000 0.261 106 E C 1.304 177.861 176.600 -0.072 0.000 0.987 106 E CA 1.734 58.099 56.400 -0.057 0.000 0.926 106 E CB 0.084 29.762 29.700 -0.037 0.000 0.934 106 E HN 1.024 nan 8.360 nan 0.000 0.452 107 G N 2.474 111.239 108.800 -0.059 0.000 2.176 107 G HA2 -0.337 3.623 3.960 0.000 0.000 0.253 107 G HA3 -0.337 3.623 3.960 0.000 0.000 0.253 107 G C 0.931 175.786 174.900 -0.075 0.000 0.979 107 G CA 0.395 45.470 45.100 -0.041 0.000 0.641 107 G HN 0.666 nan 8.290 nan 0.000 0.530 108 I N -2.501 117.956 120.570 -0.188 0.000 2.361 108 I HA 0.052 4.222 4.170 0.000 0.000 0.251 108 I C 2.222 178.224 176.117 -0.192 0.000 1.133 108 I CA 1.827 62.884 61.300 -0.405 0.000 1.413 108 I CB -0.474 37.058 38.000 -0.781 0.000 1.073 108 I HN 0.131 nan 8.210 nan 0.000 0.424 109 F N 2.953 122.779 119.950 -0.206 0.000 2.146 109 F HA -0.162 4.365 4.527 0.000 0.000 0.298 109 F C 2.170 177.925 175.800 -0.073 0.000 1.096 109 F CA 1.776 59.687 58.000 -0.148 0.000 1.275 109 F CB -0.367 38.542 39.000 -0.152 0.000 1.008 109 F HN 0.067 nan 8.300 nan 0.000 0.480 110 D N -0.842 119.549 120.400 -0.016 0.000 2.144 110 D HA -0.243 4.397 4.640 0.000 0.000 0.200 110 D C 2.019 178.271 176.300 -0.080 0.000 0.978 110 D CA 1.514 55.471 54.000 -0.071 0.000 0.833 110 D CB -0.822 39.996 40.800 0.030 0.000 0.961 110 D HN 0.426 nan 8.370 nan 0.000 0.470 111 Y N 2.047 122.251 120.300 -0.160 0.000 2.097 111 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 111 Y C 2.393 178.218 175.900 -0.125 0.000 1.152 111 Y CA 2.176 60.190 58.100 -0.144 0.000 1.136 111 Y CB -0.372 37.963 38.460 -0.208 0.000 0.975 111 Y HN -0.052 nan 8.280 nan 0.000 0.498 112 A N 0.673 123.444 122.820 -0.082 0.000 1.883 112 A HA -0.164 4.156 4.320 0.000 0.000 0.217 112 A C 2.421 179.880 177.584 -0.207 0.000 1.186 112 A CA 2.194 54.162 52.037 -0.115 0.000 0.624 112 A CB -1.645 17.306 19.000 -0.083 0.000 0.822 112 A HN 0.678 nan 8.150 nan 0.000 0.444 113 A N -0.381 122.224 122.820 -0.359 0.000 1.933 113 A HA 0.168 4.488 4.320 0.000 0.000 0.218 113 A C 2.458 179.942 177.584 -0.168 0.000 1.175 113 A CA 2.085 53.925 52.037 -0.328 0.000 0.628 113 A CB -0.874 17.825 19.000 -0.501 0.000 0.814 113 A HN 1.032 nan 8.150 nan 0.000 0.444 114 A N -0.224 122.515 122.820 -0.134 0.000 1.897 114 A HA 0.014 4.334 4.320 0.000 0.000 0.215 114 A C 2.091 179.713 177.584 0.063 0.000 1.181 114 A CA 1.417 53.444 52.037 -0.017 0.000 0.620 114 A CB -0.508 18.533 19.000 0.068 0.000 0.821 114 A HN 0.460 nan 8.150 nan 0.000 0.443 115 I N -0.268 120.315 120.570 0.022 0.000 2.286 115 I HA -0.129 4.041 4.170 0.000 0.000 0.245 115 I C 2.692 178.852 176.117 0.073 0.000 1.104 115 I CA 1.005 62.378 61.300 0.122 0.000 1.397 115 I CB -0.515 37.491 38.000 0.010 0.000 1.072 115 I HN 0.374 nan 8.210 nan 0.000 0.417 116 G N 0.562 109.383 108.800 0.035 0.000 2.446 116 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 116 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 116 G C 1.758 176.658 174.900 -0.001 0.000 1.168 116 G CA 0.891 46.021 45.100 0.051 0.000 0.771 116 G HN 0.492 nan 8.290 nan 0.000 0.551 117 G N 1.046 109.816 108.800 -0.051 0.000 2.440 117 G HA2 0.027 3.987 3.960 0.000 0.000 0.218 117 G HA3 0.027 3.987 3.960 0.000 0.000 0.218 117 G C 2.051 176.866 174.900 -0.141 0.000 1.154 117 G CA 1.602 46.649 45.100 -0.088 0.000 0.767 117 G HN 0.680 nan 8.290 nan 0.000 0.552 118 A N 0.171 122.860 122.820 -0.219 0.000 1.877 118 A HA -0.005 4.316 4.320 0.000 0.000 0.216 118 A C 2.537 180.016 177.584 -0.176 0.000 1.186 118 A CA 2.446 54.277 52.037 -0.342 0.000 0.620 118 A CB -0.943 17.680 19.000 -0.629 0.000 0.822 118 A HN 0.290 nan 8.150 nan 0.000 0.443 119 T N 0.346 114.854 114.554 -0.078 0.000 2.777 119 T HA -0.081 4.269 4.350 0.000 0.000 0.266 119 T C 1.798 176.479 174.700 -0.031 0.000 1.040 119 T CA 1.471 63.548 62.100 -0.038 0.000 1.141 119 T CB -0.441 68.437 68.868 0.017 0.000 0.868 119 T HN 0.410 nan 8.240 nan 0.000 0.444 120 I N 1.219 121.777 120.570 -0.021 0.000 2.151 120 I HA -0.242 3.928 4.170 0.000 0.000 0.243 120 I C 2.725 178.824 176.117 -0.029 0.000 1.080 120 I CA 1.270 62.564 61.300 -0.010 0.000 1.339 120 I CB -0.791 37.207 38.000 -0.003 0.000 1.039 120 I HN 0.253 nan 8.210 nan 0.000 0.409 121 T N 0.715 115.230 114.554 -0.065 0.000 2.684 121 T HA -0.235 4.115 4.350 0.000 0.000 0.267 121 T C 2.052 176.715 174.700 -0.061 0.000 1.036 121 T CA 1.650 63.704 62.100 -0.076 0.000 1.148 121 T CB -0.423 68.368 68.868 -0.129 0.000 0.863 121 T HN 0.518 nan 8.240 nan 0.000 0.436 122 A N 1.484 124.259 122.820 -0.075 0.000 1.883 122 A HA 0.078 4.398 4.320 0.000 0.000 0.217 122 A C 2.671 180.242 177.584 -0.021 0.000 1.186 122 A CA 2.053 54.054 52.037 -0.061 0.000 0.624 122 A CB -1.220 17.727 19.000 -0.088 0.000 0.822 122 A HN 0.527 nan 8.150 nan 0.000 0.444 123 A N -1.153 121.664 122.820 -0.005 0.000 1.908 123 A HA -0.219 4.101 4.320 0.000 0.000 0.218 123 A C 2.154 179.771 177.584 0.055 0.000 1.181 123 A CA 2.202 54.261 52.037 0.038 0.000 0.627 123 A CB -0.544 18.483 19.000 0.046 0.000 0.818 123 A HN 0.539 nan 8.150 nan 0.000 0.445 124 Q N -0.347 119.468 119.800 0.025 0.000 2.124 124 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 124 Q C 1.974 177.988 176.000 0.024 0.000 0.977 124 Q CA 2.213 58.028 55.803 0.020 0.000 0.850 124 Q CB -0.967 27.771 28.738 -0.001 0.000 0.901 124 Q HN 0.667 nan 8.270 nan 0.000 0.429 125 C N -0.431 118.878 119.300 0.015 0.000 2.425 125 C HA -0.069 4.391 4.460 0.000 0.000 0.277 125 C C 2.328 177.348 174.990 0.049 0.000 1.280 125 C CA 0.196 59.225 59.018 0.019 0.000 1.744 125 C CB -1.086 26.656 27.740 0.003 0.000 1.989 125 C HN 0.464 nan 8.230 nan 0.000 0.491 126 L N 0.548 121.816 121.223 0.075 0.000 2.027 126 L HA -0.034 4.306 4.340 0.000 0.000 0.206 126 L C 2.256 179.273 176.870 0.245 0.000 1.074 126 L CA 1.685 56.610 54.840 0.143 0.000 0.745 126 L CB -1.195 40.947 42.059 0.137 0.000 0.898 126 L HN 0.287 nan 8.230 nan 0.000 0.433 127 I N -0.209 120.482 120.570 0.203 0.000 2.208 127 I HA -0.298 3.872 4.170 0.000 0.000 0.245 127 I C 1.719 177.836 176.117 0.001 0.000 1.097 127 I CA 1.249 62.587 61.300 0.062 0.000 1.363 127 I CB -0.309 37.685 38.000 -0.010 0.000 1.051 127 I HN 0.230 nan 8.210 nan 0.000 0.413 128 D N 0.754 121.168 120.400 0.023 0.000 2.378 128 D HA -0.015 4.625 4.640 0.000 0.000 0.222 128 D C 1.680 177.992 176.300 0.020 0.000 0.980 128 D CA 1.123 55.127 54.000 0.006 0.000 0.907 128 D CB -0.206 40.598 40.800 0.007 0.000 0.899 128 D HN 0.452 nan 8.370 nan 0.000 0.527 129 G N 1.185 110.017 108.800 0.054 0.000 2.179 129 G HA2 -0.389 3.571 3.960 0.000 0.000 0.257 129 G HA3 -0.389 3.571 3.960 0.000 0.000 0.257 129 G C 0.877 175.802 174.900 0.042 0.000 1.010 129 G CA 0.738 45.875 45.100 0.061 0.000 0.736 129 G HN 0.387 nan 8.290 nan 0.000 0.513 130 M N -0.500 119.122 119.600 0.037 0.000 2.296 130 M HA 0.139 4.619 4.480 0.000 0.000 0.265 130 M C 1.420 177.736 176.300 0.026 0.000 1.064 130 M CA 2.160 57.475 55.300 0.026 0.000 1.109 130 M CB -0.110 32.502 32.600 0.020 0.000 1.396 130 M HN 1.005 nan 8.290 nan 0.000 0.430 131 C N -2.604 116.715 119.300 0.032 0.000 3.320 131 C HA 0.519 4.979 4.460 0.000 0.000 0.335 131 C C 0.474 175.481 174.990 0.028 0.000 1.430 131 C CA -1.102 57.930 59.018 0.023 0.000 1.271 131 C CB 1.357 29.106 27.740 0.014 0.000 1.609 131 C HN 0.180 nan 8.230 nan 0.000 0.457 132 K N 0.054 120.461 120.400 0.013 0.000 2.354 132 K HA 0.358 4.678 4.320 0.000 0.000 0.194 132 K C -0.056 176.532 176.600 -0.021 0.000 1.045 132 K CA 0.605 56.894 56.287 0.004 0.000 1.026 132 K CB 0.599 33.101 32.500 0.003 0.000 0.866 132 K HN 0.641 nan 8.250 nan 0.000 0.530 133 V N 0.999 120.898 119.914 -0.026 0.000 2.577 133 V HA 0.618 4.738 4.120 0.000 0.000 0.303 133 V C -0.965 175.098 176.094 -0.052 0.000 1.042 133 V CA -1.290 60.980 62.300 -0.051 0.000 0.872 133 V CB 1.749 33.537 31.823 -0.059 0.000 0.998 133 V HN 0.105 nan 8.190 nan 0.000 0.423 134 A N 5.664 128.438 122.820 -0.077 0.000 2.371 134 A HA 0.950 5.270 4.320 0.000 0.000 0.311 134 A C -1.012 176.473 177.584 -0.166 0.000 1.068 134 A CA -0.513 51.473 52.037 -0.085 0.000 0.744 134 A CB 1.108 20.071 19.000 -0.062 0.000 1.239 134 A HN 0.770 nan 8.150 nan 0.000 0.435 135 I N 2.165 122.621 120.570 -0.191 0.000 2.406 135 I HA 0.330 4.500 4.170 0.000 0.000 0.290 135 I C -0.364 175.546 176.117 -0.344 0.000 0.999 135 I CA -0.551 60.516 61.300 -0.389 0.000 1.124 135 I CB 2.056 39.779 38.000 -0.462 0.000 1.289 135 I HN 0.629 nan 8.210 nan 0.000 0.441 136 N N 5.498 123.967 118.700 -0.384 0.000 2.682 136 N HA 0.237 4.977 4.740 0.000 0.000 0.252 136 N C -0.004 175.392 175.510 -0.190 0.000 1.081 136 N CA -0.578 52.349 53.050 -0.206 0.000 0.844 136 N CB 0.513 38.940 38.487 -0.100 0.000 1.167 136 N HN 0.575 nan 8.380 nan 0.000 0.523 137 W N 1.424 122.675 121.300 -0.082 0.000 2.525 137 W HA -0.079 4.581 4.660 -0.000 0.000 0.259 137 W C 1.641 178.013 176.519 -0.246 0.000 1.253 137 W CA 0.422 57.576 57.345 -0.318 0.000 1.262 137 W CB 0.375 29.758 29.460 -0.128 0.000 1.122 137 W HN 0.542 nan 8.180 nan 0.000 0.607 138 S N -1.086 114.763 115.700 0.249 0.000 2.605 138 S HA 0.304 4.774 4.470 0.000 0.000 0.217 138 S C 0.845 175.686 174.600 0.402 0.000 0.958 138 S CA -0.007 58.382 58.200 0.314 0.000 0.919 138 S CB -0.172 63.133 63.200 0.175 0.000 0.780 138 S HN 0.066 nan 8.310 nan 0.000 0.507 139 G N 0.265 109.163 108.800 0.163 0.000 2.583 139 G HA2 0.528 4.488 3.960 0.000 0.000 0.280 139 G HA3 0.528 4.488 3.960 0.000 0.000 0.280 139 G C 0.678 175.341 174.900 -0.396 0.000 1.376 139 G CA -0.457 44.687 45.100 0.072 0.000 1.043 139 G HN 1.136 nan 8.290 nan 0.000 0.538 140 G N -2.448 106.154 108.800 -0.329 0.000 2.141 140 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 140 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 140 G C -0.027 174.562 174.900 -0.518 0.000 1.012 140 G CA -0.002 44.854 45.100 -0.407 0.000 0.696 140 G HN 0.557 nan 8.290 nan 0.000 0.508 141 W N 1.834 123.228 121.300 0.157 0.000 1.864 141 W HA 0.494 5.154 4.660 -0.000 0.000 0.425 141 W C 1.597 178.283 176.519 0.278 0.000 0.791 141 W CA -0.202 57.288 57.345 0.241 0.000 1.650 141 W CB -0.617 29.021 29.460 0.298 0.000 1.791 141 W HN 0.593 nan 8.180 nan 0.000 0.266 142 H N -1.944 117.195 119.070 0.115 0.000 2.555 142 H HA -0.000 4.556 4.556 0.000 0.000 0.269 142 H C 1.184 176.492 175.328 -0.033 0.000 0.988 142 H CA 0.484 56.527 56.048 -0.008 0.000 1.178 142 H CB 0.235 29.983 29.762 -0.024 0.000 1.373 142 H HN 0.375 nan 8.280 nan 0.000 0.588 143 H N 1.190 120.453 119.070 0.322 0.000 2.525 143 H HA 0.329 4.885 4.556 0.000 0.000 0.275 143 H C 1.117 176.553 175.328 0.180 0.000 0.984 143 H CA 0.444 56.577 56.048 0.140 0.000 1.264 143 H CB 0.025 29.914 29.762 0.212 0.000 1.432 143 H HN 0.462 nan 8.280 nan 0.000 0.549 144 A N 2.195 125.247 122.820 0.387 0.000 2.511 144 A HA 0.171 4.491 4.320 0.000 0.000 0.242 144 A C 0.520 178.330 177.584 0.377 0.000 1.069 144 A CA 0.057 52.318 52.037 0.373 0.000 0.763 144 A CB 0.340 19.639 19.000 0.498 0.000 1.001 144 A HN 0.265 nan 8.150 nan 0.000 0.498 145 K N 0.955 121.483 120.400 0.213 0.000 2.267 145 K HA 0.249 4.569 4.320 0.000 0.000 0.236 145 K C 1.137 177.650 176.600 -0.146 0.000 1.030 145 K CA -0.347 56.008 56.287 0.113 0.000 0.930 145 K CB 1.026 33.523 32.500 -0.006 0.000 1.182 145 K HN 0.742 nan 8.250 nan 0.000 0.474 146 K N 0.335 120.397 120.400 -0.562 0.000 2.152 146 K HA -0.177 4.143 4.320 0.000 0.000 0.206 146 K C 0.237 176.638 176.600 -0.332 0.000 1.048 146 K CA 2.108 57.837 56.287 -0.930 0.000 0.933 146 K CB -0.130 31.866 32.500 -0.841 0.000 0.721 146 K HN 0.611 nan 8.250 nan 0.000 0.447 147 D N -0.251 119.962 120.400 -0.312 0.000 2.673 147 D HA 0.172 4.812 4.640 0.000 0.000 0.278 147 D C -0.875 175.165 176.300 -0.433 0.000 1.393 147 D CA -0.417 53.424 54.000 -0.266 0.000 0.805 147 D CB 0.323 41.133 40.800 0.016 0.000 1.110 147 D HN 0.386 nan 8.370 nan 0.000 0.476 148 E N 0.118 119.873 120.200 -0.740 0.000 2.388 148 E HA 0.539 4.889 4.350 0.000 0.000 0.289 148 E C -1.421 175.032 176.600 -0.244 0.000 0.944 148 E CA -0.755 55.419 56.400 -0.376 0.000 0.792 148 E CB 1.950 31.591 29.700 -0.097 0.000 1.239 148 E HN 0.135 nan 8.360 nan 0.000 0.412 149 A N 2.443 125.273 122.820 0.016 0.000 2.351 149 A HA 0.639 4.959 4.320 0.000 0.000 0.257 149 A C -0.299 177.320 177.584 0.058 0.000 1.087 149 A CA 0.049 52.163 52.037 0.129 0.000 0.798 149 A CB 1.258 20.369 19.000 0.185 0.000 1.033 149 A HN 0.350 nan 8.150 nan 0.000 0.488 150 S N 0.112 115.849 115.700 0.062 0.000 2.548 150 S HA 0.515 4.985 4.470 0.000 0.000 0.278 150 S C 0.030 174.677 174.600 0.078 0.000 1.150 150 S CA 0.577 58.822 58.200 0.074 0.000 0.907 150 S CB 0.664 63.952 63.200 0.147 0.000 1.108 150 S HN 2.669 nan 8.310 nan 0.000 0.459 151 G N 3.196 111.888 108.800 -0.179 0.000 2.372 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.297 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.297 151 G C 0.444 175.245 174.900 -0.165 0.000 1.005 151 G CA 0.603 45.424 45.100 -0.464 0.000 1.173 151 G HN 1.574 nan 8.290 nan 0.000 0.511 152 F N -4.209 115.665 119.950 -0.128 0.000 2.748 152 F HA -0.303 4.224 4.527 0.000 0.000 0.370 152 F C 1.435 177.075 175.800 -0.266 0.000 0.620 152 F CA 0.538 58.404 58.000 -0.223 0.000 1.233 152 F CB -1.930 37.031 39.000 -0.065 0.000 1.708 152 F HN 0.568 nan 8.300 nan 0.000 0.298 153 C N 0.931 120.285 119.300 0.089 0.000 2.239 153 C HA 0.399 4.859 4.460 0.000 0.000 0.323 153 C C 1.406 176.459 174.990 0.106 0.000 1.205 153 C CA -0.532 58.632 59.018 0.243 0.000 1.584 153 C CB -0.856 27.200 27.740 0.527 0.000 2.201 153 C HN 0.339 nan 8.230 nan 0.000 0.475 154 Y N 1.683 122.127 120.300 0.240 0.000 2.420 154 Y HA 0.274 4.824 4.550 0.000 0.000 0.292 154 Y C 0.776 176.832 175.900 0.260 0.000 1.119 154 Y CA 0.375 58.624 58.100 0.249 0.000 1.229 154 Y CB 0.163 38.729 38.460 0.176 0.000 1.026 154 Y HN 0.605 nan 8.280 nan 0.000 0.554 155 L N -0.165 121.317 121.223 0.431 0.000 2.445 155 L HA 0.447 4.787 4.340 0.000 0.000 0.262 155 L C -1.114 176.104 176.870 0.580 0.000 0.974 155 L CA -0.858 54.215 54.840 0.389 0.000 0.822 155 L CB 1.607 43.809 42.059 0.239 0.000 1.339 155 L HN -0.192 nan 8.230 nan 0.000 0.409 156 N N 3.273 122.461 118.700 0.814 0.000 2.719 156 N HA 0.041 4.781 4.740 0.000 0.000 0.243 156 N C 0.386 176.072 175.510 0.293 0.000 1.104 156 N CA 0.009 53.339 53.050 0.466 0.000 0.981 156 N CB 0.546 39.210 38.487 0.295 0.000 1.290 156 N HN 0.832 nan 8.380 nan 0.000 0.513 157 D N 1.886 122.467 120.400 0.301 0.000 2.219 157 D HA -0.157 4.483 4.640 0.000 0.000 0.205 157 D C 1.271 177.633 176.300 0.104 0.000 0.970 157 D CA 0.493 54.614 54.000 0.201 0.000 0.851 157 D CB 0.048 40.982 40.800 0.223 0.000 0.943 157 D HN 0.374 nan 8.370 nan 0.000 0.488 158 A N 1.259 124.127 122.820 0.080 0.000 1.902 158 A HA -0.082 4.238 4.320 0.000 0.000 0.217 158 A C 2.658 180.209 177.584 -0.055 0.000 1.181 158 A CA 1.510 53.557 52.037 0.016 0.000 0.623 158 A CB -0.873 18.126 19.000 -0.002 0.000 0.818 158 A HN 0.194 nan 8.150 nan 0.000 0.443 159 V N 0.276 120.105 119.914 -0.141 0.000 2.343 159 V HA -0.256 3.864 4.120 0.000 0.000 0.247 159 V C 2.567 178.624 176.094 -0.062 0.000 1.051 159 V CA 1.895 64.071 62.300 -0.207 0.000 1.036 159 V CB -0.774 30.511 31.823 -0.896 0.000 0.654 159 V HN 0.572 nan 8.190 nan 0.000 0.451 160 L N 0.337 121.543 121.223 -0.029 0.000 2.042 160 L HA -0.140 4.200 4.340 0.000 0.000 0.210 160 L C 2.637 179.542 176.870 0.058 0.000 1.076 160 L CA 1.863 56.736 54.840 0.055 0.000 0.749 160 L CB -1.241 40.878 42.059 0.101 0.000 0.893 160 L HN 0.494 nan 8.230 nan 0.000 0.432 161 G N 0.259 109.086 108.800 0.045 0.000 2.418 161 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 161 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 161 G C 1.589 176.518 174.900 0.048 0.000 1.158 161 G CA 0.595 45.720 45.100 0.042 0.000 0.771 161 G HN 0.280 nan 8.290 nan 0.000 0.545 162 I N 0.352 120.944 120.570 0.037 0.000 2.226 162 I HA -0.112 4.058 4.170 0.000 0.000 0.245 162 I C 2.688 178.828 176.117 0.038 0.000 1.100 162 I CA 0.603 61.898 61.300 -0.009 0.000 1.374 162 I CB -0.180 37.724 38.000 -0.160 0.000 1.057 162 I HN 0.119 nan 8.210 nan 0.000 0.413 163 L N 0.098 121.391 121.223 0.118 0.000 2.046 163 L HA -0.225 4.115 4.340 0.000 0.000 0.208 163 L C 2.759 179.684 176.870 0.092 0.000 1.077 163 L CA 1.102 56.023 54.840 0.136 0.000 0.747 163 L CB -0.530 41.620 42.059 0.151 0.000 0.896 163 L HN 0.202 nan 8.230 nan 0.000 0.432 164 R N 0.818 121.365 120.500 0.078 0.000 2.073 164 R HA -0.127 4.213 4.340 0.000 0.000 0.234 164 R C 2.147 178.497 176.300 0.083 0.000 1.134 164 R CA 1.604 57.744 56.100 0.067 0.000 0.952 164 R CB -0.794 29.539 30.300 0.055 0.000 0.850 164 R HN 0.239 nan 8.270 nan 0.000 0.433 165 L N 0.235 121.527 121.223 0.114 0.000 2.127 165 L HA -0.149 4.191 4.340 0.000 0.000 0.211 165 L C 2.486 179.475 176.870 0.197 0.000 1.089 165 L CA 1.408 56.378 54.840 0.217 0.000 0.757 165 L CB -0.386 41.802 42.059 0.215 0.000 0.899 165 L HN 0.210 nan 8.230 nan 0.000 0.434 166 R N -0.096 120.471 120.500 0.111 0.000 2.193 166 R HA -0.132 4.208 4.340 0.000 0.000 0.229 166 R C 2.271 178.592 176.300 0.035 0.000 1.110 166 R CA 0.799 56.944 56.100 0.076 0.000 0.988 166 R CB -0.261 30.077 30.300 0.064 0.000 0.871 166 R HN 0.436 nan 8.270 nan 0.000 0.458 167 R N 0.224 120.735 120.500 0.020 0.000 2.127 167 R HA -0.140 4.200 4.340 0.000 0.000 0.238 167 R C 2.109 178.359 176.300 -0.084 0.000 1.134 167 R CA 1.242 57.330 56.100 -0.021 0.000 0.975 167 R CB -0.008 30.280 30.300 -0.019 0.000 0.865 167 R HN 0.142 nan 8.270 nan 0.000 0.447 168 K N -0.633 119.675 120.400 -0.154 0.000 2.362 168 K HA 0.128 4.448 4.320 0.000 0.000 0.203 168 K C -0.314 176.054 176.600 -0.387 0.000 1.198 168 K CA 0.034 56.101 56.287 -0.367 0.000 0.908 168 K CB 0.581 32.683 32.500 -0.662 0.000 1.236 168 K HN -0.107 nan 8.250 nan 0.000 0.487 169 F N 1.847 121.786 119.950 -0.017 0.000 2.404 169 F HA 0.150 4.677 4.527 -0.000 0.000 0.345 169 F C 1.375 177.153 175.800 -0.037 0.000 1.110 169 F CA -0.583 57.401 58.000 -0.027 0.000 1.130 169 F CB 1.637 40.626 39.000 -0.018 0.000 1.129 169 F HN 0.054 nan 8.300 nan 0.000 0.500 170 E N 1.990 122.257 120.200 0.113 0.000 2.076 170 E HA 0.010 4.360 4.350 0.000 0.000 0.190 170 E C 0.053 176.654 176.600 0.002 0.000 0.979 170 E CA 1.200 57.613 56.400 0.022 0.000 0.807 170 E CB 0.296 29.981 29.700 -0.026 0.000 0.761 170 E HN 0.494 nan 8.360 nan 0.000 0.454 171 R N 0.352 120.833 120.500 -0.031 0.000 2.476 171 R HA 0.370 4.710 4.340 0.000 0.000 0.305 171 R C -0.947 175.381 176.300 0.048 0.000 0.965 171 R CA -0.605 55.446 56.100 -0.082 0.000 0.867 171 R CB 1.501 31.458 30.300 -0.572 0.000 1.176 171 R HN 0.061 nan 8.270 nan 0.000 0.447 172 I N 4.496 125.178 120.570 0.187 0.000 2.377 172 I HA 0.278 4.448 4.170 0.000 0.000 0.293 172 I C -0.409 175.882 176.117 0.290 0.000 0.987 172 I CA -0.990 60.400 61.300 0.150 0.000 1.185 172 I CB 1.359 39.361 38.000 0.003 0.000 1.341 172 I HN 0.428 nan 8.210 nan 0.000 0.455 173 L N 8.141 129.524 121.223 0.268 0.000 2.272 173 L HA 0.404 4.744 4.340 0.000 0.000 0.289 173 L C -1.099 175.887 176.870 0.193 0.000 1.032 173 L CA -0.349 54.629 54.840 0.230 0.000 0.810 173 L CB 1.082 43.310 42.059 0.282 0.000 1.205 173 L HN 0.444 nan 8.230 nan 0.000 0.422 174 Y N 5.241 125.560 120.300 0.032 0.000 2.335 174 Y HA 0.663 5.213 4.550 -0.000 0.000 0.339 174 Y C -1.078 174.881 175.900 0.098 0.000 0.987 174 Y CA -0.661 57.468 58.100 0.048 0.000 1.140 174 Y CB 1.319 39.792 38.460 0.022 0.000 1.173 174 Y HN 0.396 nan 8.280 nan 0.000 0.486 175 V N 6.625 126.277 119.914 -0.436 0.000 2.448 175 V HA 0.272 4.392 4.120 0.000 0.000 0.295 175 V C -0.936 174.843 176.094 -0.525 0.000 1.025 175 V CA -0.877 61.243 62.300 -0.300 0.000 0.859 175 V CB 1.648 33.448 31.823 -0.039 0.000 0.988 175 V HN 0.744 nan 8.190 nan 0.000 0.431 176 D N 4.600 124.820 120.400 -0.300 0.000 2.462 176 D HA 0.375 5.015 4.640 0.000 0.000 0.245 176 D C 0.216 176.600 176.300 0.141 0.000 1.122 176 D CA -0.277 53.644 54.000 -0.131 0.000 0.864 176 D CB 1.787 42.647 40.800 0.100 0.000 1.098 176 D HN 0.452 nan 8.370 nan 0.000 0.541 177 L N 2.270 123.585 121.223 0.153 0.000 2.667 177 L HA 0.159 4.499 4.340 0.000 0.000 0.232 177 L C 1.164 178.213 176.870 0.298 0.000 1.138 177 L CA -0.273 54.738 54.840 0.285 0.000 0.921 177 L CB 0.156 42.377 42.059 0.270 0.000 1.180 177 L HN 0.353 nan 8.230 nan 0.000 0.487 178 D N 1.044 121.601 120.400 0.262 0.000 2.449 178 D HA -0.090 4.550 4.640 0.000 0.000 0.236 178 D C 1.164 177.674 176.300 0.350 0.000 1.149 178 D CA -0.048 54.121 54.000 0.282 0.000 0.878 178 D CB 1.707 42.671 40.800 0.273 0.000 1.198 178 D HN -0.009 nan 8.370 nan 0.000 0.446 179 L N 4.307 125.662 121.223 0.220 0.000 2.129 179 L HA -0.173 4.167 4.340 0.000 0.000 0.212 179 L C 0.359 177.295 176.870 0.111 0.000 1.087 179 L CA 1.825 56.636 54.840 -0.048 0.000 0.757 179 L CB -0.469 41.431 42.059 -0.266 0.000 0.896 179 L HN 0.436 nan 8.230 nan 0.000 0.434 180 H N -1.669 117.729 119.070 0.545 0.000 2.483 180 H HA 0.253 4.809 4.556 -0.000 0.000 0.338 180 H C -0.275 175.362 175.328 0.515 0.000 1.152 180 H CA -0.452 55.969 56.048 0.622 0.000 1.264 180 H CB 0.374 30.560 29.762 0.707 0.000 1.510 180 H HN 0.142 nan 8.280 nan 0.000 0.530 181 H N 1.189 120.410 119.070 0.252 0.000 3.004 181 H HA 0.014 4.570 4.556 0.000 0.000 0.316 181 H C 0.456 175.756 175.328 -0.048 0.000 1.014 181 H CA -0.327 55.605 56.048 -0.195 0.000 1.454 181 H CB 0.459 29.938 29.762 -0.471 0.000 1.472 181 H HN 0.945 nan 8.280 nan 0.000 0.571 182 G N 4.990 113.652 108.800 -0.231 0.000 3.197 182 G HA2 -0.119 3.841 3.960 0.000 0.000 0.257 182 G HA3 -0.119 3.841 3.960 0.000 0.000 0.257 182 G C 0.980 175.544 174.900 -0.560 0.000 0.835 182 G CA -0.027 44.908 45.100 -0.274 0.000 2.001 182 G HN 0.835 nan 8.290 nan 0.000 0.625 183 D N 1.091 121.042 120.400 -0.748 0.000 2.117 183 D HA -0.129 4.511 4.640 0.000 0.000 0.197 183 D C 2.221 178.424 176.300 -0.162 0.000 0.987 183 D CA 1.253 54.951 54.000 -0.505 0.000 0.829 183 D CB -0.790 39.911 40.800 -0.166 0.000 0.961 183 D HN 0.268 nan 8.370 nan 0.000 0.460 184 G N 0.728 109.479 108.800 -0.082 0.000 2.418 184 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 184 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 184 G C 1.900 176.754 174.900 -0.077 0.000 1.158 184 G CA 1.443 46.552 45.100 0.014 0.000 0.771 184 G HN 0.320 nan 8.290 nan 0.000 0.545 185 V N 0.685 120.507 119.914 -0.152 0.000 2.307 185 V HA -0.135 3.985 4.120 0.000 0.000 0.245 185 V C 2.524 178.576 176.094 -0.070 0.000 1.045 185 V CA 2.136 64.293 62.300 -0.238 0.000 1.024 185 V CB -0.496 30.982 31.823 -0.576 0.000 0.651 185 V HN 0.572 nan 8.190 nan 0.000 0.449 186 E N 0.428 120.614 120.200 -0.023 0.000 2.070 186 E HA -0.309 4.041 4.350 0.000 0.000 0.197 186 E C 1.862 178.500 176.600 0.064 0.000 1.004 186 E CA 1.939 58.386 56.400 0.078 0.000 0.805 186 E CB -0.135 29.626 29.700 0.101 0.000 0.744 186 E HN 0.593 nan 8.360 nan 0.000 0.451 187 D N 0.123 120.538 120.400 0.025 0.000 2.144 187 D HA -0.137 4.503 4.640 0.000 0.000 0.199 187 D C 1.838 178.148 176.300 0.017 0.000 0.984 187 D CA 1.340 55.372 54.000 0.053 0.000 0.834 187 D CB -0.451 40.390 40.800 0.067 0.000 0.955 187 D HN 0.334 nan 8.370 nan 0.000 0.465 188 A N -0.216 122.520 122.820 -0.140 0.000 1.948 188 A HA -0.161 4.159 4.320 0.000 0.000 0.220 188 A C 1.540 178.754 177.584 -0.616 0.000 1.177 188 A CA 1.175 52.939 52.037 -0.454 0.000 0.636 188 A CB -0.650 17.708 19.000 -1.071 0.000 0.815 188 A HN 0.295 nan 8.150 nan 0.000 0.449 189 F N -0.661 119.309 119.950 0.033 0.000 2.683 189 F HA 0.106 4.633 4.527 0.000 0.000 0.306 189 F C 2.041 177.878 175.800 0.061 0.000 1.102 189 F CA 0.321 58.347 58.000 0.044 0.000 1.244 189 F CB 0.392 39.389 39.000 -0.005 0.000 1.029 189 F HN 0.224 nan 8.300 nan 0.000 0.545 190 S N -0.581 115.219 115.700 0.167 0.000 2.474 190 S HA -0.131 4.339 4.470 0.000 0.000 0.235 190 S C 1.145 175.676 174.600 -0.115 0.000 0.997 190 S CA 0.951 59.160 58.200 0.015 0.000 0.949 190 S CB -0.643 62.508 63.200 -0.083 0.000 0.766 190 S HN 0.344 nan 8.310 nan 0.000 0.517 191 F N 1.587 121.577 119.950 0.067 0.000 2.641 191 F HA 0.432 4.959 4.527 -0.000 0.000 0.302 191 F C 0.996 176.819 175.800 0.038 0.000 1.098 191 F CA -0.233 57.792 58.000 0.041 0.000 1.318 191 F CB 0.753 39.768 39.000 0.025 0.000 1.035 191 F HN 0.162 nan 8.300 nan 0.000 0.551 192 T N -1.424 113.233 114.554 0.171 0.000 2.900 192 T HA 0.279 4.629 4.350 0.000 0.000 0.295 192 T C 0.820 175.468 174.700 -0.086 0.000 1.044 192 T CA -0.211 61.935 62.100 0.077 0.000 0.995 192 T CB 1.407 70.362 68.868 0.146 0.000 1.072 192 T HN 0.017 nan 8.240 nan 0.000 0.473 193 S N 2.649 118.167 115.700 -0.302 0.000 2.575 193 S HA 0.160 4.630 4.470 0.000 0.000 0.215 193 S C 1.353 175.807 174.600 -0.244 0.000 0.966 193 S CA -0.230 57.465 58.200 -0.841 0.000 0.911 193 S CB -0.043 62.461 63.200 -1.160 0.000 0.780 193 S HN 0.582 nan 8.310 nan 0.000 0.514 194 K N 1.132 121.510 120.400 -0.036 0.000 2.365 194 K HA 0.273 4.593 4.320 0.000 0.000 0.197 194 K C 0.010 176.721 176.600 0.186 0.000 1.042 194 K CA 0.309 56.648 56.287 0.087 0.000 0.987 194 K CB 0.119 32.644 32.500 0.042 0.000 0.779 194 K HN 0.339 nan 8.250 nan 0.000 0.484 195 V N 2.129 122.092 119.914 0.081 0.000 2.483 195 V HA 0.340 4.460 4.120 0.000 0.000 0.297 195 V C -0.567 175.481 176.094 -0.078 0.000 1.027 195 V CA -0.699 61.569 62.300 -0.054 0.000 0.855 195 V CB 1.890 33.385 31.823 -0.546 0.000 0.995 195 V HN 0.100 nan 8.190 nan 0.000 0.424 196 M N 5.088 124.520 119.600 -0.281 0.000 2.238 196 M HA 0.613 5.093 4.480 0.000 0.000 0.350 196 M C -0.058 176.187 176.300 -0.093 0.000 1.138 196 M CA -0.129 54.947 55.300 -0.374 0.000 1.040 196 M CB 1.669 33.617 32.600 -1.087 0.000 1.639 196 M HN 0.826 nan 8.290 nan 0.000 0.451 197 T N 2.020 116.606 114.554 0.053 0.000 2.823 197 T HA 0.700 5.050 4.350 0.000 0.000 0.279 197 T C -0.738 174.065 174.700 0.171 0.000 0.998 197 T CA -0.814 61.423 62.100 0.228 0.000 0.994 197 T CB 1.440 70.502 68.868 0.323 0.000 0.960 197 T HN 0.449 nan 8.240 nan 0.000 0.448 198 V N 2.610 122.627 119.914 0.172 0.000 2.409 198 V HA 0.631 4.751 4.120 0.000 0.000 0.290 198 V C -0.102 176.093 176.094 0.167 0.000 1.017 198 V CA -0.717 61.664 62.300 0.136 0.000 0.841 198 V CB 1.486 33.361 31.823 0.088 0.000 1.003 198 V HN 1.076 nan 8.190 nan 0.000 0.426 199 S N 5.278 121.142 115.700 0.273 0.000 2.473 199 S HA 0.813 5.283 4.470 0.000 0.000 0.307 199 S C -0.994 173.803 174.600 0.328 0.000 1.094 199 S CA -0.456 57.987 58.200 0.406 0.000 1.070 199 S CB 0.997 64.594 63.200 0.662 0.000 1.019 199 S HN 0.463 nan 8.310 nan 0.000 0.480 200 L N 7.086 128.469 121.223 0.266 0.000 2.307 200 L HA 0.673 5.013 4.340 0.000 0.000 0.284 200 L C 0.212 177.280 176.870 0.329 0.000 1.023 200 L CA -0.060 54.839 54.840 0.098 0.000 0.810 200 L CB 1.293 43.375 42.059 0.038 0.000 1.231 200 L HN 0.803 nan 8.230 nan 0.000 0.423 201 H N 1.022 120.323 119.070 0.384 0.000 2.987 201 H HA 0.293 4.849 4.556 -0.000 0.000 0.316 201 H C -1.320 174.260 175.328 0.421 0.000 1.380 201 H CA -1.142 55.153 56.048 0.412 0.000 1.160 201 H CB 1.306 31.315 29.762 0.413 0.000 1.865 201 H HN 0.416 nan 8.280 nan 0.000 0.521 202 K N 1.167 121.762 120.400 0.325 0.000 2.368 202 K HA 0.281 4.601 4.320 0.000 0.000 0.282 202 K C -1.469 175.327 176.600 0.327 0.000 1.035 202 K CA -0.273 56.073 56.287 0.099 0.000 0.973 202 K CB 0.448 32.505 32.500 -0.738 0.000 0.957 202 K HN 0.435 nan 8.250 nan 0.000 0.474 203 F N 3.162 123.187 119.950 0.125 0.000 2.539 203 F HA 0.375 4.902 4.527 -0.000 0.000 0.328 203 F C -1.036 174.812 175.800 0.080 0.000 1.148 203 F CA -0.198 57.907 58.000 0.175 0.000 0.940 203 F CB 1.772 40.875 39.000 0.171 0.000 1.194 203 F HN 0.480 nan 8.300 nan 0.000 0.438 204 S N 5.834 121.341 115.700 -0.322 0.000 2.543 204 S HA 0.493 4.963 4.470 0.000 0.000 0.274 204 S C -2.910 171.562 174.600 -0.213 0.000 1.149 204 S CA -1.140 56.938 58.200 -0.203 0.000 0.866 204 S CB 1.827 64.979 63.200 -0.080 0.000 1.111 204 S HN 0.370 nan 8.310 nan 0.000 0.457 205 P HA 0.281 nan 4.420 nan 0.000 0.264 205 P C 0.857 178.144 177.300 -0.022 0.000 1.193 205 P CA 1.206 64.238 63.100 -0.113 0.000 0.763 205 P CB 0.238 31.901 31.700 -0.062 0.000 0.810 206 G N 2.313 111.104 108.800 -0.015 0.000 2.205 206 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 206 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 206 G C -0.017 174.942 174.900 0.098 0.000 0.980 206 G CA -0.363 44.757 45.100 0.034 0.000 0.632 206 G HN 0.535 nan 8.290 nan 0.000 0.533 207 F N 1.827 121.763 119.950 -0.023 0.000 2.424 207 F HA 0.657 5.184 4.527 -0.000 0.000 0.356 207 F C 0.638 176.506 175.800 0.115 0.000 1.110 207 F CA -1.653 56.383 58.000 0.061 0.000 1.161 207 F CB 0.221 39.244 39.000 0.039 0.000 1.115 207 F HN 0.142 nan 8.300 nan 0.000 0.507 208 F N 9.224 128.854 119.950 -0.533 0.000 2.629 208 F HA 0.147 4.674 4.527 -0.000 0.000 0.377 208 F C -1.451 174.281 175.800 -0.114 0.000 1.101 208 F CA -1.250 56.533 58.000 -0.361 0.000 1.301 208 F CB 0.685 39.405 39.000 -0.468 0.000 1.062 208 F HN 0.404 nan 8.300 nan 0.000 0.583 209 P HA 0.203 nan 4.420 nan 0.000 0.262 209 P C 0.657 177.724 177.300 -0.390 0.000 1.304 209 P CA 1.036 63.446 63.100 -1.150 0.000 0.859 209 P CB 0.504 31.437 31.700 -1.278 0.000 1.310 210 G N -0.307 108.410 108.800 -0.138 0.000 2.195 210 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 210 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 210 G C 0.359 175.301 174.900 0.070 0.000 0.984 210 G CA 0.437 45.495 45.100 -0.071 0.000 0.633 210 G HN 0.603 nan 8.290 nan 0.000 0.525 211 T N -2.723 111.906 114.554 0.124 0.000 2.922 211 T HA 0.718 5.068 4.350 0.000 0.000 0.281 211 T C 1.241 175.877 174.700 -0.107 0.000 1.005 211 T CA 0.352 62.540 62.100 0.146 0.000 0.982 211 T CB 1.832 70.785 68.868 0.141 0.000 1.158 211 T HN 2.096 nan 8.240 nan 0.000 0.566 212 G N 0.564 109.066 108.800 -0.497 0.000 2.203 212 G HA2 -0.132 3.828 3.960 0.000 0.000 0.231 212 G HA3 -0.132 3.828 3.960 0.000 0.000 0.231 212 G C -0.319 174.286 174.900 -0.490 0.000 1.058 212 G CA -0.091 44.473 45.100 -0.892 0.000 0.781 212 G HN 1.013 nan 8.290 nan 0.000 0.496 213 D N -0.821 119.149 120.400 -0.718 0.000 2.361 213 D HA 0.288 4.928 4.640 0.000 0.000 0.239 213 D C 1.660 177.673 176.300 -0.479 0.000 1.200 213 D CA 0.209 53.570 54.000 -1.065 0.000 0.915 213 D CB 1.506 41.845 40.800 -0.768 0.000 1.170 213 D HN 0.275 nan 8.370 nan 0.000 0.444 214 V N 1.992 121.647 119.914 -0.432 0.000 2.594 214 V HA -0.205 3.915 4.120 0.000 0.000 0.253 214 V C 1.823 177.856 176.094 -0.101 0.000 1.069 214 V CA 2.673 64.833 62.300 -0.234 0.000 1.082 214 V CB -0.422 31.235 31.823 -0.276 0.000 0.680 214 V HN 0.643 nan 8.190 nan 0.000 0.469 215 S N -1.256 114.325 115.700 -0.198 0.000 2.650 215 S HA 0.087 4.557 4.470 0.000 0.000 0.219 215 S C 0.307 174.922 174.600 0.024 0.000 0.960 215 S CA -0.205 57.983 58.200 -0.021 0.000 0.925 215 S CB -0.350 62.783 63.200 -0.110 0.000 0.775 215 S HN 0.604 nan 8.310 nan 0.000 0.525 216 D N 2.500 122.884 120.400 -0.026 0.000 2.380 216 D HA 0.275 4.915 4.640 0.000 0.000 0.230 216 D C 0.861 177.176 176.300 0.026 0.000 1.154 216 D CA -0.081 53.910 54.000 -0.015 0.000 0.859 216 D CB 1.710 42.484 40.800 -0.043 0.000 1.045 216 D HN 0.285 nan 8.370 nan 0.000 0.495 217 V N 0.026 119.940 119.914 0.001 0.000 3.330 217 V HA 0.567 4.687 4.120 0.000 0.000 0.309 217 V C 0.670 176.727 176.094 -0.062 0.000 1.481 217 V CA 0.398 62.696 62.300 -0.002 0.000 1.068 217 V CB 0.042 31.866 31.823 0.001 0.000 0.935 217 V HN 0.638 nan 8.190 nan 0.000 0.453 218 G N 0.763 109.510 108.800 -0.088 0.000 2.612 218 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 218 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 218 G C -1.614 173.114 174.900 -0.286 0.000 1.274 218 G CA -0.314 44.697 45.100 -0.149 0.000 0.849 218 G HN 0.481 nan 8.290 nan 0.000 0.595 219 L N 1.101 122.043 121.223 -0.467 0.000 2.371 219 L HA 0.877 5.217 4.340 0.000 0.000 0.262 219 L C 1.593 178.168 176.870 -0.492 0.000 1.006 219 L CA 1.042 55.510 54.840 -0.621 0.000 0.818 219 L CB 0.785 42.154 42.059 -1.150 0.000 1.354 219 L HN 2.631 nan 8.230 nan 0.000 0.415 220 G N 2.574 111.268 108.800 -0.177 0.000 2.651 220 G HA2 -0.343 3.617 3.960 0.000 0.000 0.315 220 G HA3 -0.343 3.617 3.960 0.000 0.000 0.315 220 G C 0.792 175.709 174.900 0.028 0.000 1.258 220 G CA 0.592 45.730 45.100 0.063 0.000 1.002 220 G HN 0.639 nan 8.290 nan 0.000 0.551 221 K N 1.786 122.245 120.400 0.099 0.000 2.486 221 K HA 0.117 4.437 4.320 0.000 0.000 0.194 221 K C 2.316 178.934 176.600 0.031 0.000 1.033 221 K CA 0.924 57.249 56.287 0.065 0.000 1.004 221 K CB -0.006 32.534 32.500 0.066 0.000 0.798 221 K HN 0.570 nan 8.250 nan 0.000 0.495 222 G N 1.641 110.452 108.800 0.018 0.000 2.985 222 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 222 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 222 G C 0.458 175.410 174.900 0.086 0.000 1.165 222 G CA -0.424 44.692 45.100 0.027 0.000 0.776 222 G HN 0.160 nan 8.290 nan 0.000 0.541 223 R N -0.145 120.334 120.500 -0.035 0.000 2.502 223 R HA 0.120 4.460 4.340 0.000 0.000 0.292 223 R C -0.043 176.157 176.300 -0.166 0.000 0.998 223 R CA 0.163 56.094 56.100 -0.281 0.000 1.056 223 R CB -0.163 29.823 30.300 -0.523 0.000 0.939 223 R HN 0.378 nan 8.270 nan 0.000 0.411 224 Y N 1.301 121.611 120.300 0.016 0.000 4.928 224 Y HA -0.287 4.263 4.550 -0.000 0.000 0.272 224 Y C -0.269 175.463 175.900 -0.280 0.000 0.889 224 Y CA 0.770 58.793 58.100 -0.128 0.000 1.783 224 Y CB -2.320 36.035 38.460 -0.175 0.000 1.218 224 Y HN 0.710 nan 8.280 nan 0.000 0.500 225 Y N -0.499 119.825 120.300 0.041 0.000 2.507 225 Y HA 0.519 5.069 4.550 -0.000 0.000 0.254 225 Y C 0.712 176.573 175.900 -0.065 0.000 1.171 225 Y CA 0.165 58.236 58.100 -0.049 0.000 1.238 225 Y CB 0.881 39.315 38.460 -0.044 0.000 1.148 225 Y HN -0.052 nan 8.280 nan 0.000 0.525 226 S N 0.442 116.190 115.700 0.080 0.000 2.454 226 S HA 0.641 5.111 4.470 0.000 0.000 0.306 226 S C -0.618 174.024 174.600 0.071 0.000 1.100 226 S CA -0.668 57.581 58.200 0.081 0.000 1.087 226 S CB 1.962 65.214 63.200 0.088 0.000 1.019 226 S HN -0.139 nan 8.310 nan 0.000 0.480 227 V N 4.292 124.260 119.914 0.090 0.000 2.487 227 V HA 0.516 4.636 4.120 0.000 0.000 0.298 227 V C -0.647 175.527 176.094 0.134 0.000 1.028 227 V CA -0.802 61.547 62.300 0.083 0.000 0.860 227 V CB 1.759 33.608 31.823 0.042 0.000 0.991 227 V HN 0.802 nan 8.190 nan 0.000 0.427 228 N N 3.012 121.776 118.700 0.106 0.000 2.346 228 N HA 0.530 5.270 4.740 0.000 0.000 0.289 228 N C -1.203 174.278 175.510 -0.048 0.000 1.027 228 N CA -0.325 52.797 53.050 0.120 0.000 0.864 228 N CB 2.701 41.259 38.487 0.118 0.000 1.370 228 N HN 0.367 nan 8.380 nan 0.000 0.481 229 V N 3.665 123.473 119.914 -0.176 0.000 2.266 229 V HA 0.308 4.428 4.120 0.000 0.000 0.271 229 V C -2.179 173.672 176.094 -0.406 0.000 1.032 229 V CA -1.605 60.553 62.300 -0.237 0.000 0.806 229 V CB 1.144 32.855 31.823 -0.186 0.000 1.052 229 V HN 0.468 nan 8.190 nan 0.000 0.449 230 P HA 0.419 nan 4.420 nan 0.000 0.276 230 P C -0.628 176.621 177.300 -0.086 0.000 1.235 230 P CA 0.142 63.128 63.100 -0.190 0.000 0.772 230 P CB 1.362 32.983 31.700 -0.132 0.000 0.871 231 I N 2.568 123.156 120.570 0.030 0.000 2.647 231 I HA 0.259 4.429 4.170 0.000 0.000 0.295 231 I C 0.286 176.471 176.117 0.113 0.000 1.078 231 I CA -1.002 60.292 61.300 -0.010 0.000 1.048 231 I CB 2.317 40.232 38.000 -0.142 0.000 1.239 231 I HN 0.151 nan 8.210 nan 0.000 0.421 232 Q N 2.688 122.493 119.800 0.007 0.000 2.199 232 Q HA 0.305 4.645 4.340 0.000 0.000 0.232 232 Q C -0.944 175.113 176.000 0.095 0.000 0.969 232 Q CA -0.764 55.075 55.803 0.060 0.000 0.925 232 Q CB 0.791 29.533 28.738 0.006 0.000 1.198 232 Q HN 0.389 nan 8.270 nan 0.000 0.494 233 D N -0.024 120.451 120.400 0.125 0.000 2.515 233 D HA 0.166 4.806 4.640 0.000 0.000 0.232 233 D C 0.987 177.336 176.300 0.082 0.000 1.157 233 D CA 1.895 55.990 54.000 0.158 0.000 0.871 233 D CB 0.284 41.128 40.800 0.074 0.000 1.200 233 D HN 0.735 nan 8.370 nan 0.000 0.466 234 G N 1.357 110.226 108.800 0.114 0.000 2.159 234 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 234 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 234 G C 0.557 175.439 174.900 -0.029 0.000 0.977 234 G CA 0.056 45.180 45.100 0.040 0.000 0.652 234 G HN 0.581 nan 8.290 nan 0.000 0.531 235 I N 0.902 121.391 120.570 -0.136 0.000 2.648 235 I HA 0.345 4.515 4.170 0.000 0.000 0.284 235 I C 0.725 176.780 176.117 -0.104 0.000 1.153 235 I CA 0.201 61.384 61.300 -0.196 0.000 1.426 235 I CB 0.481 38.233 38.000 -0.413 0.000 1.381 235 I HN 0.341 nan 8.210 nan 0.000 0.571 236 Q N 4.418 124.185 119.800 -0.055 0.000 2.333 236 Q HA 0.191 4.531 4.340 0.000 0.000 0.266 236 Q C 0.208 176.210 176.000 0.005 0.000 1.053 236 Q CA -0.895 54.891 55.803 -0.029 0.000 0.890 236 Q CB 1.355 30.080 28.738 -0.022 0.000 1.337 236 Q HN 0.606 nan 8.270 nan 0.000 0.474 237 D N 0.972 121.370 120.400 -0.004 0.000 2.106 237 D HA -0.224 4.416 4.640 0.000 0.000 0.191 237 D C 1.445 177.804 176.300 0.098 0.000 0.997 237 D CA 1.579 55.591 54.000 0.021 0.000 0.834 237 D CB 0.138 40.925 40.800 -0.021 0.000 0.956 237 D HN 0.583 nan 8.370 nan 0.000 0.448 238 E N 0.460 120.700 120.200 0.066 0.000 2.031 238 E HA -0.223 4.127 4.350 0.000 0.000 0.193 238 E C 2.000 178.664 176.600 0.106 0.000 0.994 238 E CA 1.248 57.704 56.400 0.093 0.000 0.800 238 E CB 0.081 29.809 29.700 0.047 0.000 0.752 238 E HN 0.016 nan 8.360 nan 0.000 0.447 239 K N -0.556 119.875 120.400 0.052 0.000 2.057 239 K HA -0.205 4.115 4.320 0.000 0.000 0.206 239 K C 2.104 178.702 176.600 -0.003 0.000 1.050 239 K CA 1.389 57.678 56.287 0.003 0.000 0.935 239 K CB -0.404 32.078 32.500 -0.031 0.000 0.715 239 K HN 0.180 nan 8.250 nan 0.000 0.439 240 Y N -0.078 120.176 120.300 -0.077 0.000 2.145 240 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 240 Y C 2.041 177.921 175.900 -0.034 0.000 1.145 240 Y CA 2.090 60.138 58.100 -0.087 0.000 1.148 240 Y CB -0.500 37.913 38.460 -0.078 0.000 0.981 240 Y HN 0.245 nan 8.280 nan 0.000 0.507 241 Y N 0.773 121.154 120.300 0.136 0.000 2.181 241 Y HA -0.319 4.231 4.550 0.000 0.000 0.288 241 Y C 2.451 178.295 175.900 -0.093 0.000 1.146 241 Y CA 2.119 60.239 58.100 0.033 0.000 1.164 241 Y CB -0.382 38.096 38.460 0.031 0.000 0.982 241 Y HN 0.238 nan 8.280 nan 0.000 0.515 242 Q N 0.266 119.935 119.800 -0.218 0.000 2.077 242 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 242 Q C 2.292 178.082 176.000 -0.351 0.000 0.989 242 Q CA 2.438 58.056 55.803 -0.308 0.000 0.853 242 Q CB -0.302 28.357 28.738 -0.133 0.000 0.907 242 Q HN 0.588 nan 8.270 nan 0.000 0.418 243 I N -0.080 120.310 120.570 -0.300 0.000 2.179 243 I HA -0.343 3.827 4.170 0.000 0.000 0.242 243 I C 2.712 178.615 176.117 -0.356 0.000 1.088 243 I CA 0.790 61.903 61.300 -0.312 0.000 1.357 243 I CB -0.371 37.421 38.000 -0.347 0.000 1.051 243 I HN 0.404 nan 8.210 nan 0.000 0.409 244 C N 0.840 119.883 119.300 -0.427 0.000 2.432 244 C HA -0.189 4.271 4.460 0.000 0.000 0.277 244 C C 2.872 177.628 174.990 -0.389 0.000 1.249 244 C CA 1.493 60.297 59.018 -0.357 0.000 1.725 244 C CB -0.924 26.668 27.740 -0.246 0.000 2.028 244 C HN 0.530 nan 8.230 nan 0.000 0.477 245 E N -0.134 119.663 120.200 -0.672 0.000 2.077 245 E HA -0.207 4.143 4.350 0.000 0.000 0.193 245 E C 2.282 178.586 176.600 -0.492 0.000 0.989 245 E CA 1.449 57.329 56.400 -0.867 0.000 0.800 245 E CB -0.314 28.639 29.700 -1.245 0.000 0.746 245 E HN 0.668 nan 8.360 nan 0.000 0.452 246 S N -0.433 115.046 115.700 -0.368 0.000 2.359 246 S HA -0.150 4.320 4.470 0.000 0.000 0.224 246 S C 2.027 176.552 174.600 -0.124 0.000 1.035 246 S CA 1.526 59.601 58.200 -0.208 0.000 1.018 246 S CB -0.229 62.860 63.200 -0.185 0.000 0.876 246 S HN 0.213 nan 8.310 nan 0.000 0.448 247 V N 1.899 121.736 119.914 -0.128 0.000 2.283 247 V HA -0.070 4.050 4.120 0.000 0.000 0.243 247 V C 2.453 178.567 176.094 0.035 0.000 1.039 247 V CA 1.749 64.017 62.300 -0.053 0.000 1.016 247 V CB -0.695 31.088 31.823 -0.068 0.000 0.650 247 V HN 0.471 nan 8.190 nan 0.000 0.449 248 L N -0.013 121.245 121.223 0.059 0.000 2.131 248 L HA -0.189 4.151 4.340 0.000 0.000 0.210 248 L C 2.601 179.754 176.870 0.472 0.000 1.092 248 L CA 1.658 56.682 54.840 0.306 0.000 0.759 248 L CB -0.596 41.685 42.059 0.370 0.000 0.903 248 L HN 0.368 nan 8.230 nan 0.000 0.435 249 K N 0.137 120.719 120.400 0.303 0.000 2.026 249 K HA -0.205 4.115 4.320 0.000 0.000 0.208 249 K C 1.969 178.719 176.600 0.251 0.000 1.048 249 K CA 1.362 57.862 56.287 0.356 0.000 0.929 249 K CB 0.136 32.751 32.500 0.191 0.000 0.713 249 K HN 0.195 nan 8.250 nan 0.000 0.439 250 E N 0.504 120.786 120.200 0.136 0.000 2.072 250 E HA -0.117 4.233 4.350 0.000 0.000 0.191 250 E C 2.184 178.832 176.600 0.079 0.000 0.985 250 E CA 0.762 57.206 56.400 0.074 0.000 0.801 250 E CB -0.342 29.367 29.700 0.015 0.000 0.750 250 E HN 0.127 nan 8.360 nan 0.000 0.452 251 V N 1.052 121.034 119.914 0.113 0.000 2.255 251 V HA -0.287 3.833 4.120 0.000 0.000 0.247 251 V C 2.260 178.423 176.094 0.115 0.000 1.051 251 V CA 2.015 64.379 62.300 0.108 0.000 1.018 251 V CB -0.670 31.233 31.823 0.134 0.000 0.641 251 V HN 0.235 nan 8.190 nan 0.000 0.445 252 Y N 0.803 121.084 120.300 -0.032 0.000 2.114 252 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 252 Y C 2.669 178.471 175.900 -0.164 0.000 1.165 252 Y CA 2.296 60.231 58.100 -0.276 0.000 1.148 252 Y CB -0.310 37.877 38.460 -0.455 0.000 0.972 252 Y HN 0.308 nan 8.280 nan 0.000 0.504 253 Q N -0.792 119.015 119.800 0.011 0.000 2.167 253 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 253 Q C 2.370 178.306 176.000 -0.105 0.000 0.970 253 Q CA 1.241 57.006 55.803 -0.063 0.000 0.855 253 Q CB -0.211 28.557 28.738 0.049 0.000 0.911 253 Q HN 0.618 nan 8.270 nan 0.000 0.438 254 A N -0.423 122.368 122.820 -0.048 0.000 1.911 254 A HA -0.062 4.258 4.320 0.000 0.000 0.212 254 A C 1.601 179.198 177.584 0.022 0.000 1.189 254 A CA 0.569 52.590 52.037 -0.027 0.000 0.639 254 A CB -0.278 18.707 19.000 -0.026 0.000 0.839 254 A HN 0.412 nan 8.150 nan 0.000 0.449 255 F N 0.342 120.203 119.950 -0.148 0.000 2.530 255 F HA 0.218 4.745 4.527 0.000 0.000 0.292 255 F C 0.777 176.474 175.800 -0.172 0.000 1.109 255 F CA 0.407 58.348 58.000 -0.098 0.000 1.450 255 F CB -0.147 38.824 39.000 -0.048 0.000 1.114 255 F HN 0.422 nan 8.300 nan 0.000 0.560 256 N N 1.617 120.059 118.700 -0.430 0.000 2.688 256 N HA -0.142 4.598 4.740 0.000 0.000 0.258 256 N C -2.528 172.623 175.510 -0.599 0.000 1.016 256 N CA 0.047 52.726 53.050 -0.618 0.000 0.747 256 N CB -0.577 37.630 38.487 -0.467 0.000 0.895 256 N HN 0.114 nan 8.380 nan 0.000 0.543 257 P HA 0.051 nan 4.420 nan 0.000 0.272 257 P C 0.152 177.317 177.300 -0.224 0.000 1.223 257 P CA -0.079 62.838 63.100 -0.304 0.000 0.784 257 P CB 0.792 32.496 31.700 0.008 0.000 0.923 258 K N -0.168 120.144 120.400 -0.146 0.000 2.380 258 K HA 0.431 4.751 4.320 0.000 0.000 0.198 258 K C 0.515 176.948 176.600 -0.278 0.000 1.070 258 K CA 0.041 56.276 56.287 -0.086 0.000 1.040 258 K CB 0.764 33.311 32.500 0.078 0.000 0.903 258 K HN 0.616 nan 8.250 nan 0.000 0.549 259 A N 0.189 122.841 122.820 -0.281 0.000 2.606 259 A HA 0.663 4.983 4.320 0.000 0.000 0.293 259 A C -1.378 176.140 177.584 -0.110 0.000 1.082 259 A CA -0.575 51.203 52.037 -0.432 0.000 0.685 259 A CB 1.672 20.195 19.000 -0.794 0.000 1.284 259 A HN -0.148 nan 8.150 nan 0.000 0.408 260 V N 0.690 120.570 119.914 -0.057 0.000 2.709 260 V HA 0.597 4.717 4.120 0.000 0.000 0.308 260 V C -0.719 175.398 176.094 0.039 0.000 1.062 260 V CA -0.594 61.751 62.300 0.075 0.000 0.901 260 V CB 1.830 33.770 31.823 0.195 0.000 1.003 260 V HN 0.758 nan 8.190 nan 0.000 0.425 261 V N 5.481 125.448 119.914 0.088 0.000 2.409 261 V HA 0.527 4.647 4.120 0.000 0.000 0.291 261 V C -0.689 175.428 176.094 0.037 0.000 1.020 261 V CA -0.537 61.823 62.300 0.101 0.000 0.848 261 V CB 1.635 33.592 31.823 0.222 0.000 0.990 261 V HN 0.638 nan 8.190 nan 0.000 0.430 262 L N 4.905 126.111 121.223 -0.027 0.000 2.343 262 L HA 0.536 4.877 4.340 0.000 0.000 0.278 262 L C -0.375 176.439 176.870 -0.093 0.000 0.996 262 L CA 0.121 54.906 54.840 -0.090 0.000 0.831 262 L CB 1.597 43.628 42.059 -0.048 0.000 1.232 262 L HN 0.656 nan 8.230 nan 0.000 0.413 263 Q N 5.214 124.927 119.800 -0.145 0.000 2.278 263 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 263 Q C -1.056 174.937 176.000 -0.011 0.000 0.928 263 Q CA -0.275 55.478 55.803 -0.083 0.000 0.932 263 Q CB 1.442 30.144 28.738 -0.060 0.000 1.221 263 Q HN 0.846 nan 8.270 nan 0.000 0.434 264 L N 3.439 124.690 121.223 0.047 0.000 3.168 264 L HA 0.342 4.682 4.340 0.000 0.000 0.277 264 L C 0.816 177.891 176.870 0.342 0.000 1.308 264 L CA -0.695 54.266 54.840 0.201 0.000 0.976 264 L CB 0.895 43.133 42.059 0.299 0.000 1.383 264 L HN 0.662 nan 8.230 nan 0.000 0.572 265 G N 0.291 109.211 108.800 0.201 0.000 2.178 265 G HA2 0.140 4.100 3.960 0.000 0.000 0.244 265 G HA3 0.140 4.100 3.960 0.000 0.000 0.244 265 G C 0.867 175.895 174.900 0.212 0.000 1.213 265 G CA 0.410 45.648 45.100 0.230 0.000 0.912 265 G HN 0.518 nan 8.290 nan 0.000 0.474 266 A N 2.067 124.942 122.820 0.092 0.000 2.337 266 A HA 0.201 4.521 4.320 0.000 0.000 0.227 266 A C 1.580 179.067 177.584 -0.162 0.000 1.259 266 A CA 0.768 52.713 52.037 -0.153 0.000 0.870 266 A CB 0.059 18.684 19.000 -0.624 0.000 0.927 266 A HN 0.649 nan 8.150 nan 0.000 0.497 267 D N -0.549 119.807 120.400 -0.072 0.000 2.352 267 D HA -0.100 4.540 4.640 0.000 0.000 0.232 267 D C 1.309 177.619 176.300 0.016 0.000 1.055 267 D CA 1.209 55.209 54.000 0.001 0.000 0.891 267 D CB -0.954 39.952 40.800 0.177 0.000 0.897 267 D HN 0.370 nan 8.370 nan 0.000 0.529 268 T N -2.273 112.283 114.554 0.004 0.000 3.067 268 T HA 0.095 4.445 4.350 0.000 0.000 0.257 268 T C 1.026 175.750 174.700 0.040 0.000 1.105 268 T CA -0.337 61.789 62.100 0.043 0.000 1.104 268 T CB -0.078 68.865 68.868 0.125 0.000 0.925 268 T HN -0.011 nan 8.240 nan 0.000 0.498 269 I N 2.838 123.388 120.570 -0.032 0.000 2.556 269 I HA 0.375 4.545 4.170 0.000 0.000 0.284 269 I C 1.149 177.242 176.117 -0.040 0.000 1.114 269 I CA -1.245 60.016 61.300 -0.065 0.000 1.418 269 I CB -0.350 37.572 38.000 -0.130 0.000 1.394 269 I HN 0.292 nan 8.210 nan 0.000 0.552 270 A N 4.899 127.699 122.820 -0.033 0.000 2.584 270 A HA 0.351 4.671 4.320 0.000 0.000 0.239 270 A C 1.322 178.883 177.584 -0.038 0.000 1.043 270 A CA 0.823 52.847 52.037 -0.021 0.000 0.756 270 A CB -0.440 18.542 19.000 -0.029 0.000 0.963 270 A HN 1.414 nan 8.150 nan 0.000 0.511 271 G N 1.358 110.146 108.800 -0.021 0.000 2.195 271 G HA2 -0.194 3.766 3.960 0.000 0.000 0.224 271 G HA3 -0.194 3.766 3.960 0.000 0.000 0.224 271 G C 0.100 174.988 174.900 -0.020 0.000 0.990 271 G CA 0.278 45.359 45.100 -0.031 0.000 0.639 271 G HN 1.034 nan 8.290 nan 0.000 0.514 272 D N 1.452 121.850 120.400 -0.003 0.000 2.382 272 D HA 0.285 4.925 4.640 0.000 0.000 0.245 272 D C -0.503 175.845 176.300 0.080 0.000 1.120 272 D CA -1.000 53.022 54.000 0.037 0.000 0.890 272 D CB 1.645 42.474 40.800 0.049 0.000 1.201 272 D HN 0.106 nan 8.370 nan 0.000 0.433 273 P HA -0.124 nan 4.420 nan 0.000 0.226 273 P C 1.489 178.869 177.300 0.133 0.000 1.146 273 P CA 0.624 63.785 63.100 0.101 0.000 0.773 273 P CB 0.148 31.903 31.700 0.091 0.000 0.772 274 M N -1.196 118.520 119.600 0.194 0.000 2.279 274 M HA -0.055 4.425 4.480 0.000 0.000 0.264 274 M C 0.944 177.344 176.300 0.167 0.000 1.062 274 M CA 0.512 55.949 55.300 0.228 0.000 1.099 274 M CB -1.826 30.953 32.600 0.298 0.000 1.394 274 M HN -0.009 nan 8.290 nan 0.000 0.426 275 C N 1.044 120.412 119.300 0.113 0.000 4.114 275 C HA -0.164 4.296 4.460 0.000 0.000 0.300 275 C C 1.757 176.792 174.990 0.076 0.000 1.423 275 C CA 0.521 59.589 59.018 0.083 0.000 2.034 275 C CB -2.990 24.796 27.740 0.077 0.000 1.299 275 C HN 0.597 nan 8.230 nan 0.000 0.727 276 S N -1.730 114.005 115.700 0.059 0.000 2.998 276 S HA 0.377 4.847 4.470 0.000 0.000 0.208 276 S C 0.483 175.216 174.600 0.221 0.000 0.876 276 S CA 0.103 58.323 58.200 0.034 0.000 0.836 276 S CB -0.013 63.067 63.200 -0.199 0.000 0.817 276 S HN 0.569 nan 8.310 nan 0.000 0.631 277 F N 2.178 122.123 119.950 -0.010 0.000 2.375 277 F HA 0.347 4.874 4.527 -0.000 0.000 0.313 277 F C 1.168 176.955 175.800 -0.021 0.000 1.176 277 F CA -0.480 57.513 58.000 -0.011 0.000 1.142 277 F CB 0.459 39.455 39.000 -0.008 0.000 1.275 277 F HN 0.202 nan 8.300 nan 0.000 0.544 278 N N 1.479 120.274 118.700 0.157 0.000 2.644 278 N HA 0.159 4.899 4.740 0.000 0.000 0.313 278 N C -0.874 174.638 175.510 0.003 0.000 1.863 278 N CA -0.329 52.754 53.050 0.054 0.000 0.918 278 N CB 0.347 38.850 38.487 0.028 0.000 1.320 278 N HN 0.321 nan 8.380 nan 0.000 0.490 279 M N 0.839 120.437 119.600 -0.004 0.000 2.359 279 M HA 0.278 4.758 4.480 0.000 0.000 0.322 279 M C 0.858 177.103 176.300 -0.091 0.000 1.166 279 M CA -0.192 55.062 55.300 -0.077 0.000 1.067 279 M CB 1.137 33.651 32.600 -0.143 0.000 1.523 279 M HN 0.174 nan 8.290 nan 0.000 0.467 280 T N -2.135 112.347 114.554 -0.120 0.000 2.942 280 T HA 0.535 4.885 4.350 0.000 0.000 0.289 280 T C -2.372 172.219 174.700 -0.182 0.000 1.044 280 T CA -1.804 60.203 62.100 -0.155 0.000 1.023 280 T CB 1.829 70.594 68.868 -0.171 0.000 1.123 280 T HN 0.289 nan 8.240 nan 0.000 0.512 281 P HA -0.054 nan 4.420 nan 0.000 0.219 281 P C 1.638 178.806 177.300 -0.220 0.000 1.146 281 P CA 0.451 63.420 63.100 -0.218 0.000 0.808 281 P CB -0.127 31.367 31.700 -0.343 0.000 0.779 282 V N -0.147 119.539 119.914 -0.380 0.000 2.295 282 V HA -0.189 3.931 4.120 0.000 0.000 0.246 282 V C 2.597 178.664 176.094 -0.044 0.000 1.049 282 V CA 2.514 64.700 62.300 -0.190 0.000 1.024 282 V CB -1.885 29.811 31.823 -0.212 0.000 0.648 282 V HN 0.174 nan 8.190 nan 0.000 0.447 283 G N 0.498 109.254 108.800 -0.073 0.000 2.459 283 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 283 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 283 G C 1.457 176.373 174.900 0.027 0.000 1.183 283 G CA 1.035 46.118 45.100 -0.028 0.000 0.776 283 G HN 0.383 nan 8.290 nan 0.000 0.552 284 I N 2.021 122.589 120.570 -0.002 0.000 2.286 284 I HA -0.095 4.075 4.170 0.000 0.000 0.248 284 I C 3.033 179.227 176.117 0.129 0.000 1.115 284 I CA 1.275 62.614 61.300 0.066 0.000 1.392 284 I CB -1.680 36.352 38.000 0.053 0.000 1.065 284 I HN 0.235 nan 8.210 nan 0.000 0.418 285 G N 1.224 110.119 108.800 0.157 0.000 2.440 285 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 285 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 285 G C 1.811 176.742 174.900 0.053 0.000 1.154 285 G CA 0.483 45.687 45.100 0.173 0.000 0.767 285 G HN 0.363 nan 8.290 nan 0.000 0.552 286 K N -0.348 120.036 120.400 -0.027 0.000 2.097 286 K HA -0.077 4.243 4.320 0.000 0.000 0.206 286 K C 2.651 179.241 176.600 -0.016 0.000 1.049 286 K CA 1.184 57.337 56.287 -0.223 0.000 0.933 286 K CB -0.359 31.741 32.500 -0.666 0.000 0.717 286 K HN 0.365 nan 8.250 nan 0.000 0.442 287 C N 0.809 120.224 119.300 0.192 0.000 2.432 287 C HA -0.098 4.362 4.460 0.000 0.000 0.277 287 C C 2.575 177.644 174.990 0.131 0.000 1.249 287 C CA 0.200 59.386 59.018 0.280 0.000 1.725 287 C CB -0.813 27.103 27.740 0.294 0.000 2.028 287 C HN 0.462 nan 8.230 nan 0.000 0.477 288 L N 1.673 122.947 121.223 0.085 0.000 2.012 288 L HA -0.144 4.196 4.340 0.000 0.000 0.210 288 L C 2.436 179.277 176.870 -0.048 0.000 1.073 288 L CA 1.931 56.782 54.840 0.018 0.000 0.748 288 L CB -0.795 41.296 42.059 0.052 0.000 0.891 288 L HN 0.253 nan 8.230 nan 0.000 0.431 289 K N -1.505 118.876 120.400 -0.031 0.000 2.074 289 K HA -0.274 4.046 4.320 0.000 0.000 0.209 289 K C 2.179 178.709 176.600 -0.117 0.000 1.048 289 K CA 2.170 58.415 56.287 -0.070 0.000 0.926 289 K CB -0.528 31.938 32.500 -0.056 0.000 0.713 289 K HN 0.430 nan 8.250 nan 0.000 0.444 290 Y N 1.247 121.431 120.300 -0.192 0.000 2.200 290 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 290 Y C 1.888 177.329 175.900 -0.764 0.000 1.137 290 Y CA 1.228 59.145 58.100 -0.305 0.000 1.163 290 Y CB -0.038 38.348 38.460 -0.123 0.000 0.988 290 Y HN -0.047 nan 8.280 nan 0.000 0.518 291 I N -0.465 119.682 120.570 -0.705 0.000 2.315 291 I HA -0.312 3.858 4.170 0.000 0.000 0.248 291 I C 2.083 177.801 176.117 -0.665 0.000 1.117 291 I CA 1.127 61.750 61.300 -1.130 0.000 1.404 291 I CB -0.303 37.368 38.000 -0.548 0.000 1.071 291 I HN 0.226 nan 8.210 nan 0.000 0.419 292 L N 0.340 121.341 121.223 -0.370 0.000 2.141 292 L HA -0.223 4.117 4.340 0.000 0.000 0.209 292 L C 3.128 179.882 176.870 -0.193 0.000 1.094 292 L CA 1.366 56.085 54.840 -0.202 0.000 0.763 292 L CB -1.072 40.906 42.059 -0.136 0.000 0.908 292 L HN 0.348 nan 8.230 nan 0.000 0.437 293 Q N -0.531 119.083 119.800 -0.311 0.000 2.291 293 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 293 Q C 1.684 177.593 176.000 -0.151 0.000 0.976 293 Q CA 1.470 57.123 55.803 -0.249 0.000 0.875 293 Q CB -1.033 27.513 28.738 -0.320 0.000 0.927 293 Q HN 0.577 nan 8.270 nan 0.000 0.450 294 W N -0.123 121.002 121.300 -0.292 0.000 2.392 294 W HA 0.083 4.743 4.660 -0.000 0.000 0.279 294 W C 1.033 177.493 176.519 -0.099 0.000 1.225 294 W CA 0.703 57.892 57.345 -0.260 0.000 1.233 294 W CB -0.380 28.936 29.460 -0.241 0.000 1.122 294 W HN 0.639 nan 8.180 nan 0.000 0.561 295 Q N -0.968 118.901 119.800 0.117 0.000 2.478 295 Q HA -0.201 4.139 4.340 0.000 0.000 0.286 295 Q C -0.505 175.541 176.000 0.077 0.000 1.299 295 Q CA 0.250 56.092 55.803 0.065 0.000 0.826 295 Q CB -1.746 27.020 28.738 0.046 0.000 1.199 295 Q HN 0.164 nan 8.270 nan 0.000 0.451 296 L N -0.342 120.938 121.223 0.096 0.000 2.334 296 L HA 0.753 5.093 4.340 0.000 0.000 0.272 296 L C 0.667 177.507 176.870 -0.050 0.000 1.020 296 L CA -0.689 54.169 54.840 0.030 0.000 0.812 296 L CB 1.233 43.339 42.059 0.078 0.000 1.264 296 L HN 0.210 nan 8.230 nan 0.000 0.439 297 A N 1.459 124.171 122.820 -0.179 0.000 2.573 297 A HA 0.282 4.602 4.320 0.000 0.000 0.250 297 A C -0.024 177.447 177.584 -0.187 0.000 1.049 297 A CA 0.552 52.451 52.037 -0.229 0.000 0.767 297 A CB -0.554 18.126 19.000 -0.535 0.000 0.965 297 A HN 0.654 nan 8.150 nan 0.000 0.514 298 T N 3.928 118.423 114.554 -0.098 0.000 2.881 298 T HA 0.436 4.786 4.350 0.000 0.000 0.291 298 T C -0.890 173.765 174.700 -0.077 0.000 0.990 298 T CA -0.389 61.670 62.100 -0.067 0.000 0.976 298 T CB 1.073 69.916 68.868 -0.041 0.000 0.970 298 T HN 0.580 nan 8.240 nan 0.000 0.438 299 L N 5.498 126.679 121.223 -0.069 0.000 2.265 299 L HA 0.562 4.902 4.340 0.000 0.000 0.289 299 L C -0.911 175.888 176.870 -0.119 0.000 1.033 299 L CA -1.016 53.773 54.840 -0.085 0.000 0.814 299 L CB 0.155 42.188 42.059 -0.044 0.000 1.203 299 L HN 0.540 nan 8.230 nan 0.000 0.423 300 I N 6.749 127.189 120.570 -0.215 0.000 2.331 300 I HA 0.359 4.529 4.170 0.000 0.000 0.292 300 I C -0.066 175.799 176.117 -0.420 0.000 0.998 300 I CA -0.334 60.768 61.300 -0.330 0.000 1.267 300 I CB 1.217 38.918 38.000 -0.499 0.000 1.386 300 I HN 0.545 nan 8.210 nan 0.000 0.476 301 L N 4.531 125.565 121.223 -0.316 0.000 2.323 301 L HA 0.700 5.040 4.340 0.000 0.000 0.265 301 L C 0.929 177.629 176.870 -0.284 0.000 1.012 301 L CA -0.642 54.020 54.840 -0.296 0.000 0.820 301 L CB 2.004 43.962 42.059 -0.168 0.000 1.334 301 L HN 0.639 nan 8.230 nan 0.000 0.427 302 G N -0.643 107.929 108.800 -0.380 0.000 2.873 302 G HA2 0.687 4.647 3.960 0.000 0.000 0.170 302 G HA3 0.687 4.647 3.960 0.000 0.000 0.170 302 G C 0.067 174.725 174.900 -0.402 0.000 1.608 302 G CA 0.277 44.965 45.100 -0.686 0.000 1.084 302 G HN 0.976 nan 8.290 nan 0.000 0.563 303 G N -2.141 106.456 108.800 -0.337 0.000 2.534 303 G HA2 0.520 4.480 3.960 0.000 0.000 0.142 303 G HA3 0.520 4.480 3.960 0.000 0.000 0.142 303 G C 0.357 175.072 174.900 -0.308 0.000 1.178 303 G CA 0.303 45.023 45.100 -0.633 0.000 1.037 303 G HN 1.382 nan 8.290 nan 0.000 0.474 304 G N -0.864 107.888 108.800 -0.080 0.000 2.699 304 G HA2 0.641 4.601 3.960 0.000 0.000 0.246 304 G HA3 0.641 4.601 3.960 0.000 0.000 0.246 304 G C 0.606 175.250 174.900 -0.426 0.000 1.219 304 G CA 0.804 45.856 45.100 -0.081 0.000 0.866 304 G HN 2.166 nan 8.290 nan 0.000 0.572 305 G N -1.003 107.050 108.800 -1.246 0.000 2.141 305 G HA2 0.194 4.154 3.960 0.000 0.000 0.177 305 G HA3 0.194 4.154 3.960 0.000 0.000 0.177 305 G C -0.523 173.855 174.900 -0.869 0.000 1.510 305 G CA -0.518 44.072 45.100 -0.851 0.000 1.082 305 G HN 0.666 nan 8.290 nan 0.000 0.622 306 Y N 0.963 121.219 120.300 -0.074 0.000 2.453 306 Y HA 0.342 4.892 4.550 0.000 0.000 0.247 306 Y C 1.310 177.152 175.900 -0.097 0.000 1.124 306 Y CA -0.611 57.445 58.100 -0.073 0.000 1.243 306 Y CB 1.056 39.506 38.460 -0.017 0.000 1.213 306 Y HN 0.477 nan 8.280 nan 0.000 0.523 307 N N 2.129 120.804 118.700 -0.043 0.000 2.469 307 N HA 0.122 4.862 4.740 0.000 0.000 0.239 307 N C 0.668 176.064 175.510 -0.190 0.000 1.053 307 N CA 0.223 53.212 53.050 -0.101 0.000 0.937 307 N CB 0.628 39.052 38.487 -0.105 0.000 1.163 307 N HN 0.368 nan 8.380 nan 0.000 0.509 308 L N 2.659 123.774 121.223 -0.181 0.000 2.017 308 L HA -0.157 4.183 4.340 0.000 0.000 0.208 308 L C 2.354 179.059 176.870 -0.276 0.000 1.073 308 L CA 1.481 56.188 54.840 -0.222 0.000 0.745 308 L CB -0.548 41.402 42.059 -0.182 0.000 0.894 308 L HN 0.514 nan 8.230 nan 0.000 0.432 309 A N 0.296 122.913 122.820 -0.340 0.000 1.902 309 A HA -0.218 4.102 4.320 0.000 0.000 0.217 309 A C 2.049 179.495 177.584 -0.230 0.000 1.181 309 A CA 2.047 53.798 52.037 -0.476 0.000 0.623 309 A CB -0.614 17.872 19.000 -0.858 0.000 0.818 309 A HN 0.414 nan 8.150 nan 0.000 0.443 310 N N -0.397 118.165 118.700 -0.230 0.000 2.223 310 N HA -0.086 4.654 4.740 0.000 0.000 0.185 310 N C 1.700 177.029 175.510 -0.302 0.000 1.016 310 N CA 1.796 54.727 53.050 -0.200 0.000 0.863 310 N CB -0.659 37.716 38.487 -0.187 0.000 0.983 310 N HN 0.493 nan 8.380 nan 0.000 0.429 311 T N 0.418 114.719 114.554 -0.421 0.000 2.737 311 T HA -0.040 4.310 4.350 0.000 0.000 0.265 311 T C 1.918 176.181 174.700 -0.728 0.000 1.038 311 T CA 1.334 62.978 62.100 -0.759 0.000 1.144 311 T CB -0.395 67.974 68.868 -0.831 0.000 0.866 311 T HN 0.318 nan 8.240 nan 0.000 0.434 312 A N 1.861 124.468 122.820 -0.354 0.000 1.883 312 A HA -0.173 4.147 4.320 0.000 0.000 0.217 312 A C 2.353 179.901 177.584 -0.060 0.000 1.186 312 A CA 1.661 53.628 52.037 -0.116 0.000 0.624 312 A CB -0.572 18.496 19.000 0.113 0.000 0.822 312 A HN 0.415 nan 8.150 nan 0.000 0.444 313 R N -1.246 119.254 120.500 0.000 0.000 2.096 313 R HA -0.208 4.132 4.340 0.000 0.000 0.240 313 R C 2.443 178.700 176.300 -0.073 0.000 1.139 313 R CA 1.670 57.782 56.100 0.021 0.000 0.952 313 R CB -1.017 29.298 30.300 0.025 0.000 0.854 313 R HN 0.688 nan 8.270 nan 0.000 0.436 314 C N -0.206 118.970 119.300 -0.206 0.000 2.436 314 C HA -0.103 4.357 4.460 0.000 0.000 0.277 314 C C 2.303 177.239 174.990 -0.090 0.000 1.241 314 C CA 0.371 59.275 59.018 -0.190 0.000 1.721 314 C CB -1.020 26.504 27.740 -0.360 0.000 2.043 314 C HN 0.622 nan 8.230 nan 0.000 0.472 315 W N 0.777 121.824 121.300 -0.423 0.000 2.518 315 W HA 0.094 4.754 4.660 -0.000 0.000 0.273 315 W C 2.557 178.738 176.519 -0.564 0.000 1.247 315 W CA 1.191 57.989 57.345 -0.912 0.000 1.288 315 W CB -1.725 26.760 29.460 -1.625 0.000 1.107 315 W HN 0.339 nan 8.180 nan 0.000 0.586 316 T N -0.078 114.412 114.554 -0.106 0.000 2.701 316 T HA -0.256 4.094 4.350 0.000 0.000 0.263 316 T C 1.518 176.150 174.700 -0.114 0.000 1.040 316 T CA 1.628 63.682 62.100 -0.076 0.000 1.147 316 T CB -0.854 67.980 68.868 -0.058 0.000 0.865 316 T HN 0.099 nan 8.240 nan 0.000 0.426 317 Y N 1.979 122.160 120.300 -0.199 0.000 2.114 317 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 317 Y C 2.007 177.864 175.900 -0.072 0.000 1.165 317 Y CA 1.308 59.302 58.100 -0.177 0.000 1.148 317 Y CB -0.596 37.780 38.460 -0.140 0.000 0.972 317 Y HN 0.126 nan 8.280 nan 0.000 0.504 318 L N -0.967 120.271 121.223 0.025 0.000 2.083 318 L HA -0.232 4.108 4.340 0.000 0.000 0.209 318 L C 2.330 179.256 176.870 0.094 0.000 1.083 318 L CA 1.723 56.603 54.840 0.066 0.000 0.752 318 L CB -0.942 41.299 42.059 0.303 0.000 0.899 318 L HN 0.241 nan 8.230 nan 0.000 0.433 319 T N -0.199 114.466 114.554 0.186 0.000 2.708 319 T HA -0.144 4.206 4.350 0.000 0.000 0.266 319 T C 1.889 176.562 174.700 -0.045 0.000 1.037 319 T CA 1.373 63.572 62.100 0.165 0.000 1.146 319 T CB -0.606 68.394 68.868 0.219 0.000 0.865 319 T HN 0.569 nan 8.240 nan 0.000 0.435 320 G N 1.338 110.036 108.800 -0.170 0.000 2.529 320 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 320 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 320 G C 1.799 176.542 174.900 -0.262 0.000 1.177 320 G CA 1.304 46.252 45.100 -0.253 0.000 0.773 320 G HN 0.505 nan 8.290 nan 0.000 0.573 321 V N 0.543 120.236 119.914 -0.369 0.000 2.407 321 V HA -0.108 4.012 4.120 0.000 0.000 0.248 321 V C 2.653 178.661 176.094 -0.144 0.000 1.055 321 V CA 1.972 64.106 62.300 -0.277 0.000 1.049 321 V CB -0.350 31.291 31.823 -0.305 0.000 0.662 321 V HN 0.424 nan 8.190 nan 0.000 0.455 322 I N -0.100 120.413 120.570 -0.095 0.000 2.264 322 I HA -0.229 3.941 4.170 0.000 0.000 0.248 322 I C 2.207 178.284 176.117 -0.065 0.000 1.111 322 I CA 1.934 63.198 61.300 -0.060 0.000 1.382 322 I CB -0.144 37.840 38.000 -0.026 0.000 1.060 322 I HN 0.310 nan 8.210 nan 0.000 0.418 323 L N 0.101 121.279 121.223 -0.074 0.000 2.591 323 L HA 0.194 4.534 4.340 0.000 0.000 0.228 323 L C 1.450 178.278 176.870 -0.070 0.000 1.133 323 L CA 0.367 55.167 54.840 -0.065 0.000 0.880 323 L CB -0.410 41.611 42.059 -0.064 0.000 1.033 323 L HN 0.440 nan 8.230 nan 0.000 0.450 324 G N 1.074 109.821 108.800 -0.088 0.000 2.249 324 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 324 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 324 G C 0.192 175.045 174.900 -0.078 0.000 1.036 324 G CA 0.299 45.350 45.100 -0.082 0.000 0.824 324 G HN 0.365 nan 8.290 nan 0.000 0.504 325 K N 0.473 120.815 120.400 -0.098 0.000 2.221 325 K HA 0.530 4.850 4.320 0.000 0.000 0.258 325 K C 0.160 176.698 176.600 -0.103 0.000 0.944 325 K CA -0.328 55.910 56.287 -0.081 0.000 0.823 325 K CB 1.144 33.602 32.500 -0.071 0.000 1.113 325 K HN 0.187 nan 8.250 nan 0.000 0.431 326 T N 2.324 116.841 114.554 -0.061 0.000 2.767 326 T HA 0.392 4.742 4.350 0.000 0.000 0.288 326 T C 0.272 174.959 174.700 -0.023 0.000 0.963 326 T CA -0.817 61.255 62.100 -0.047 0.000 1.019 326 T CB 0.469 69.331 68.868 -0.011 0.000 0.923 326 T HN 0.283 nan 8.240 nan 0.000 0.468 327 L N 2.293 123.489 121.223 -0.045 0.000 2.325 327 L HA 0.466 4.806 4.340 0.000 0.000 0.279 327 L C 1.046 177.993 176.870 0.128 0.000 1.054 327 L CA -1.076 53.756 54.840 -0.013 0.000 0.804 327 L CB 1.315 43.117 42.059 -0.427 0.000 1.200 327 L HN 0.719 nan 8.230 nan 0.000 0.436 328 S N 0.997 116.855 115.700 0.263 0.000 2.563 328 S HA -0.057 4.413 4.470 0.000 0.000 0.294 328 S C 1.470 176.212 174.600 0.237 0.000 1.279 328 S CA 0.000 58.326 58.200 0.210 0.000 1.069 328 S CB 0.661 63.961 63.200 0.167 0.000 0.828 328 S HN 0.826 nan 8.310 nan 0.000 0.497 329 S N 3.537 119.321 115.700 0.141 0.000 2.407 329 S HA -0.167 4.303 4.470 0.000 0.000 0.235 329 S C 0.380 175.073 174.600 0.155 0.000 1.036 329 S CA 1.106 59.381 58.200 0.126 0.000 1.013 329 S CB -0.685 62.563 63.200 0.080 0.000 0.820 329 S HN 0.874 nan 8.310 nan 0.000 0.476 330 E N 1.504 121.790 120.200 0.143 0.000 2.290 330 E HA 0.246 4.596 4.350 0.000 0.000 0.277 330 E C -0.353 176.320 176.600 0.122 0.000 1.035 330 E CA -0.501 55.979 56.400 0.134 0.000 0.873 330 E CB 0.513 30.270 29.700 0.095 0.000 1.029 330 E HN 0.299 nan 8.360 nan 0.000 0.419 331 I N 6.307 126.968 120.570 0.152 0.000 2.664 331 I HA 0.013 4.183 4.170 0.000 0.000 0.284 331 I C -1.716 174.445 176.117 0.073 0.000 1.154 331 I CA -1.816 59.525 61.300 0.067 0.000 1.402 331 I CB -0.637 37.408 38.000 0.074 0.000 1.395 331 I HN 0.273 nan 8.210 nan 0.000 0.545 332 P HA 0.051 nan 4.420 nan 0.000 0.271 332 P C -0.231 177.059 177.300 -0.017 0.000 1.218 332 P CA -0.362 62.617 63.100 -0.201 0.000 0.780 332 P CB 0.851 32.304 31.700 -0.411 0.000 0.901 333 D N 1.780 122.042 120.400 -0.230 0.000 2.449 333 D HA 0.014 4.654 4.640 0.000 0.000 0.236 333 D C 0.514 176.854 176.300 0.067 0.000 1.149 333 D CA 1.211 55.005 54.000 -0.343 0.000 0.878 333 D CB 0.272 40.764 40.800 -0.514 0.000 1.198 333 D HN 0.584 nan 8.370 nan 0.000 0.446 334 H N 0.086 119.104 119.070 -0.087 0.000 2.916 334 H HA 0.115 4.671 4.556 0.000 0.000 0.260 334 H C 0.441 175.767 175.328 -0.003 0.000 1.502 334 H CA -0.580 55.447 56.048 -0.035 0.000 1.171 334 H CB 0.195 29.956 29.762 -0.002 0.000 1.885 334 H HN 0.423 nan 8.280 nan 0.000 0.641 335 E N -0.010 120.108 120.200 -0.137 0.000 2.110 335 E HA -0.049 4.301 4.350 0.000 0.000 0.193 335 E C 0.182 176.410 176.600 -0.620 0.000 0.988 335 E CA 1.317 57.453 56.400 -0.439 0.000 0.804 335 E CB 0.003 29.314 29.700 -0.647 0.000 0.745 335 E HN 0.333 nan 8.360 nan 0.000 0.458 336 F N -0.506 119.319 119.950 -0.209 0.000 2.684 336 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 336 F C 1.031 176.846 175.800 0.025 0.000 1.120 336 F CA -0.537 57.441 58.000 -0.037 0.000 1.332 336 F CB -0.233 38.876 39.000 0.182 0.000 0.986 336 F HN 0.013 nan 8.300 nan 0.000 0.524 337 F N 1.746 121.540 119.950 -0.259 0.000 2.063 337 F HA -0.373 4.154 4.527 0.000 0.000 0.298 337 F C 2.856 178.897 175.800 0.402 0.000 1.109 337 F CA 2.335 60.348 58.000 0.021 0.000 1.212 337 F CB -0.317 38.634 39.000 -0.082 0.000 0.973 337 F HN 0.174 nan 8.300 nan 0.000 0.480 338 T N -1.095 113.608 114.554 0.248 0.000 2.849 338 T HA -0.203 4.147 4.350 0.000 0.000 0.270 338 T C 1.918 176.640 174.700 0.036 0.000 1.066 338 T CA 1.064 63.266 62.100 0.171 0.000 1.130 338 T CB -1.009 67.952 68.868 0.156 0.000 0.864 338 T HN 0.359 nan 8.240 nan 0.000 0.481 339 A N 0.092 122.925 122.820 0.023 0.000 2.178 339 A HA 0.077 4.397 4.320 0.000 0.000 0.218 339 A C 1.526 178.833 177.584 -0.462 0.000 1.157 339 A CA 0.796 52.709 52.037 -0.206 0.000 0.689 339 A CB -0.947 17.907 19.000 -0.244 0.000 0.787 339 A HN 0.739 nan 8.150 nan 0.000 0.465 340 Y N -0.144 120.027 120.300 -0.215 0.000 2.493 340 Y HA 0.332 4.882 4.550 0.000 0.000 0.275 340 Y C 1.662 177.072 175.900 -0.817 0.000 1.183 340 Y CA -0.545 57.357 58.100 -0.330 0.000 1.258 340 Y CB -0.358 38.012 38.460 -0.151 0.000 1.108 340 Y HN 0.255 nan 8.280 nan 0.000 0.521 341 G N 1.198 109.476 108.800 -0.870 0.000 2.569 341 G HA2 0.273 4.233 3.960 0.000 0.000 0.249 341 G HA3 0.273 4.233 3.960 0.000 0.000 0.249 341 G C -1.558 173.000 174.900 -0.570 0.000 1.216 341 G CA -0.866 43.546 45.100 -1.146 0.000 0.845 341 G HN 0.104 nan 8.290 nan 0.000 0.568 342 P HA 0.216 nan 4.420 nan 0.000 0.267 342 P C 0.246 177.340 177.300 -0.342 0.000 1.289 342 P CA 0.156 63.004 63.100 -0.420 0.000 0.866 342 P CB 1.009 32.629 31.700 -0.133 0.000 1.309 343 D N -1.187 119.012 120.400 -0.335 0.000 2.262 343 D HA 0.027 4.667 4.640 0.000 0.000 0.212 343 D C 0.073 176.424 176.300 0.084 0.000 0.964 343 D CA 0.540 54.501 54.000 -0.066 0.000 0.875 343 D CB -0.206 40.565 40.800 -0.047 0.000 0.996 343 D HN -0.011 nan 8.370 nan 0.000 0.497 344 Y N -1.366 118.918 120.300 -0.027 0.000 4.366 344 Y HA -0.240 4.310 4.550 0.000 0.000 0.236 344 Y C 0.214 176.143 175.900 0.049 0.000 1.142 344 Y CA 0.073 58.148 58.100 -0.042 0.000 2.024 344 Y CB -2.261 36.132 38.460 -0.111 0.000 1.621 344 Y HN -0.064 nan 8.280 nan 0.000 0.694 345 V N -2.180 117.814 119.914 0.133 0.000 2.834 345 V HA 0.566 4.686 4.120 0.000 0.000 0.313 345 V C 0.951 177.118 176.094 0.121 0.000 1.060 345 V CA -0.673 61.700 62.300 0.123 0.000 0.989 345 V CB 1.923 33.793 31.823 0.078 0.000 1.041 345 V HN 0.097 nan 8.190 nan 0.000 0.459 346 L N 0.897 122.197 121.223 0.128 0.000 2.179 346 L HA 0.287 4.627 4.340 0.000 0.000 0.208 346 L C 1.224 178.104 176.870 0.016 0.000 1.096 346 L CA 1.306 56.214 54.840 0.113 0.000 0.779 346 L CB -0.562 41.590 42.059 0.155 0.000 0.922 346 L HN 0.905 nan 8.230 nan 0.000 0.443 347 E N 0.139 120.335 120.200 -0.007 0.000 2.373 347 E HA 0.293 4.643 4.350 0.000 0.000 0.267 347 E C -0.537 176.022 176.600 -0.068 0.000 1.032 347 E CA 0.388 56.746 56.400 -0.069 0.000 0.889 347 E CB 0.671 30.339 29.700 -0.054 0.000 0.984 347 E HN 0.176 nan 8.360 nan 0.000 0.425 348 I N 2.203 122.709 120.570 -0.106 0.000 2.378 348 I HA 0.181 4.351 4.170 0.000 0.000 0.291 348 I C -0.296 175.771 176.117 -0.083 0.000 0.992 348 I CA -0.754 60.490 61.300 -0.092 0.000 1.154 348 I CB 1.769 39.702 38.000 -0.112 0.000 1.315 348 I HN 0.337 nan 8.210 nan 0.000 0.448 349 T N 6.921 121.437 114.554 -0.063 0.000 2.814 349 T HA 0.177 4.527 4.350 0.000 0.000 0.297 349 T C -2.358 172.312 174.700 -0.050 0.000 0.956 349 T CA -0.729 61.341 62.100 -0.052 0.000 1.123 349 T CB 0.111 68.956 68.868 -0.040 0.000 0.902 349 T HN 0.404 nan 8.240 nan 0.000 0.528 350 P HA -0.150 nan 4.420 nan 0.000 0.075 350 P C 0.113 177.399 177.300 -0.023 0.000 0.861 350 P CA 0.424 63.504 63.100 -0.033 0.000 1.017 350 P CB -0.546 31.133 31.700 -0.036 0.000 1.762 351 S N 1.302 116.993 115.700 -0.016 0.000 2.624 351 S HA 0.201 4.671 4.470 0.000 0.000 0.263 351 S C 0.957 175.553 174.600 -0.005 0.000 1.287 351 S CA -0.317 57.878 58.200 -0.009 0.000 0.990 351 S CB 1.011 64.211 63.200 -0.001 0.000 0.950 351 S HN 0.458 nan 8.310 nan 0.000 0.561 352 C N 1.484 120.782 119.300 -0.003 0.000 2.525 352 C HA 0.428 4.888 4.460 0.000 0.000 0.313 352 C C 1.241 176.232 174.990 0.003 0.000 1.311 352 C CA -0.406 58.611 59.018 -0.002 0.000 1.725 352 C CB -2.331 25.408 27.740 -0.002 0.000 1.926 352 C HN 0.783 nan 8.230 nan 0.000 0.595 353 R N 2.288 122.792 120.500 0.007 0.000 2.594 353 R HA 0.246 4.586 4.340 0.000 0.000 0.272 353 R C -2.049 174.256 176.300 0.009 0.000 1.074 353 R CA -0.582 55.526 56.100 0.012 0.000 1.105 353 R CB 0.402 30.716 30.300 0.022 0.000 1.008 353 R HN 0.239 nan 8.270 nan 0.000 0.472 354 P HA 0.007 nan 4.420 nan 0.000 0.275 354 P C -1.097 176.205 177.300 0.003 0.000 1.227 354 P CA -0.241 62.862 63.100 0.005 0.000 0.781 354 P CB 0.746 32.450 31.700 0.007 0.000 0.906 355 D N 2.688 123.084 120.400 -0.006 0.000 2.339 355 D HA 0.013 4.653 4.640 0.000 0.000 0.256 355 D C 0.854 177.144 176.300 -0.017 0.000 1.214 355 D CA -0.115 53.873 54.000 -0.019 0.000 0.877 355 D CB 0.482 41.264 40.800 -0.030 0.000 1.111 355 D HN 0.045 nan 8.370 nan 0.000 0.478 356 R N 2.951 123.442 120.500 -0.015 0.000 2.310 356 R HA 0.109 4.449 4.340 0.000 0.000 0.202 356 R C -0.145 176.140 176.300 -0.025 0.000 0.933 356 R CA -0.056 56.038 56.100 -0.009 0.000 1.054 356 R CB -0.350 29.952 30.300 0.003 0.000 0.985 356 R HN 0.472 nan 8.270 nan 0.000 0.489 357 N N 2.125 120.796 118.700 -0.049 0.000 2.411 357 N HA 0.040 4.780 4.740 0.000 0.000 0.259 357 N C -0.487 174.987 175.510 -0.061 0.000 1.103 357 N CA 0.189 53.196 53.050 -0.073 0.000 0.954 357 N CB 1.147 39.570 38.487 -0.108 0.000 1.085 357 N HN 0.070 nan 8.380 nan 0.000 0.485 358 E N 2.892 123.049 120.200 -0.073 0.000 2.227 358 E HA 0.124 4.474 4.350 0.000 0.000 0.282 358 E C -1.262 175.287 176.600 -0.084 0.000 1.015 358 E CA -1.842 54.534 56.400 -0.039 0.000 0.823 358 E CB 1.425 31.136 29.700 0.018 0.000 1.081 358 E HN 0.363 nan 8.360 nan 0.000 0.396 359 P HA -0.275 nan 4.420 nan 0.000 0.216 359 P C 1.139 178.421 177.300 -0.031 0.000 1.154 359 P CA 1.747 64.833 63.100 -0.023 0.000 0.865 359 P CB -0.029 31.679 31.700 0.013 0.000 0.789 360 H N -0.289 118.765 119.070 -0.028 0.000 2.352 360 H HA -0.097 4.459 4.556 0.000 0.000 0.299 360 H C 2.229 177.541 175.328 -0.027 0.000 1.097 360 H CA 1.789 57.822 56.048 -0.024 0.000 1.311 360 H CB -0.765 28.986 29.762 -0.018 0.000 1.377 360 H HN -0.100 nan 8.280 nan 0.000 0.504 361 R N 0.715 120.702 120.500 -0.855 0.000 2.092 361 R HA -0.027 4.313 4.340 0.000 0.000 0.231 361 R C 2.021 178.169 176.300 -0.255 0.000 1.119 361 R CA 1.279 57.049 56.100 -0.549 0.000 0.970 361 R CB -0.627 29.366 30.300 -0.512 0.000 0.864 361 R HN 0.463 nan 8.270 nan 0.000 0.440 362 I N 0.772 121.216 120.570 -0.210 0.000 2.252 362 I HA -0.190 3.980 4.170 0.000 0.000 0.245 362 I C 2.054 178.105 176.117 -0.109 0.000 1.102 362 I CA 1.229 62.440 61.300 -0.147 0.000 1.385 362 I CB -1.104 36.814 38.000 -0.137 0.000 1.064 362 I HN 0.251 nan 8.210 nan 0.000 0.414 363 Q N 0.994 120.743 119.800 -0.086 0.000 2.045 363 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 363 Q C 2.248 178.228 176.000 -0.033 0.000 0.991 363 Q CA 1.909 57.684 55.803 -0.047 0.000 0.851 363 Q CB -0.344 28.384 28.738 -0.015 0.000 0.911 363 Q HN 0.493 nan 8.270 nan 0.000 0.418 364 Q N -0.720 119.056 119.800 -0.040 0.000 2.096 364 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 364 Q C 2.176 178.176 176.000 -0.001 0.000 0.982 364 Q CA 1.482 57.278 55.803 -0.012 0.000 0.850 364 Q CB -0.159 28.562 28.738 -0.028 0.000 0.901 364 Q HN 0.443 nan 8.270 nan 0.000 0.422 365 I N 0.375 120.916 120.570 -0.049 0.000 2.226 365 I HA -0.309 3.861 4.170 0.000 0.000 0.245 365 I C 2.154 178.284 176.117 0.021 0.000 1.100 365 I CA 1.082 62.360 61.300 -0.037 0.000 1.374 365 I CB -0.164 37.776 38.000 -0.100 0.000 1.057 365 I HN 0.197 nan 8.210 nan 0.000 0.413 366 L N 0.221 121.432 121.223 -0.019 0.000 2.056 366 L HA -0.197 4.143 4.340 0.000 0.000 0.207 366 L C 2.274 179.145 176.870 0.002 0.000 1.078 366 L CA 1.165 55.991 54.840 -0.024 0.000 0.749 366 L CB -0.635 41.391 42.059 -0.056 0.000 0.901 366 L HN 0.299 nan 8.230 nan 0.000 0.433 367 N N -0.618 118.092 118.700 0.017 0.000 2.166 367 N HA -0.244 4.496 4.740 0.000 0.000 0.186 367 N C 1.664 177.200 175.510 0.042 0.000 1.019 367 N CA 1.256 54.318 53.050 0.019 0.000 0.856 367 N CB -0.419 38.085 38.487 0.028 0.000 0.993 367 N HN 0.339 nan 8.380 nan 0.000 0.426 368 Y N 1.271 121.548 120.300 -0.038 0.000 2.145 368 Y HA -0.060 4.490 4.550 -0.000 0.000 0.286 368 Y C 2.155 178.041 175.900 -0.022 0.000 1.145 368 Y CA 1.373 59.458 58.100 -0.025 0.000 1.148 368 Y CB -0.245 38.198 38.460 -0.028 0.000 0.981 368 Y HN -0.036 nan 8.280 nan 0.000 0.507 369 I N 0.234 120.848 120.570 0.072 0.000 2.179 369 I HA -0.340 3.830 4.170 0.000 0.000 0.242 369 I C 2.416 178.479 176.117 -0.090 0.000 1.088 369 I CA 1.523 62.815 61.300 -0.013 0.000 1.357 369 I CB -0.470 37.544 38.000 0.025 0.000 1.051 369 I HN 0.181 nan 8.210 nan 0.000 0.409 370 K N 0.779 121.135 120.400 -0.074 0.000 2.059 370 K HA -0.219 4.101 4.320 0.000 0.000 0.212 370 K C 2.154 178.658 176.600 -0.160 0.000 1.050 370 K CA 1.861 58.089 56.287 -0.098 0.000 0.927 370 K CB -0.736 31.720 32.500 -0.073 0.000 0.714 370 K HN 0.501 nan 8.250 nan 0.000 0.447 371 G N 1.159 109.849 108.800 -0.183 0.000 2.442 371 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 371 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 371 G C 1.160 175.876 174.900 -0.307 0.000 1.141 371 G CA 1.298 46.253 45.100 -0.242 0.000 0.763 371 G HN 0.409 nan 8.290 nan 0.000 0.554 372 N N -0.254 118.282 118.700 -0.273 0.000 2.171 372 N HA -0.033 4.707 4.740 0.000 0.000 0.184 372 N C 1.844 177.203 175.510 -0.252 0.000 1.021 372 N CA 0.339 53.273 53.050 -0.192 0.000 0.854 372 N CB -0.118 38.341 38.487 -0.048 0.000 0.994 372 N HN 0.075 nan 8.380 nan 0.000 0.426 373 L N 1.742 122.840 121.223 -0.209 0.000 2.265 373 L HA -0.071 4.269 4.340 0.000 0.000 0.215 373 L C 1.727 178.451 176.870 -0.242 0.000 1.117 373 L CA 1.460 56.181 54.840 -0.197 0.000 0.782 373 L CB -0.580 41.403 42.059 -0.128 0.000 0.914 373 L HN 0.093 nan 8.230 nan 0.000 0.441 374 K N -1.431 118.769 120.400 -0.334 0.000 2.360 374 K HA -0.141 4.179 4.320 0.000 0.000 0.201 374 K C 1.614 177.937 176.600 -0.461 0.000 1.046 374 K CA 0.965 57.020 56.287 -0.385 0.000 0.945 374 K CB -0.109 32.121 32.500 -0.449 0.000 0.750 374 K HN 0.493 nan 8.250 nan 0.000 0.464 375 H N -0.959 117.878 119.070 -0.388 0.000 2.544 375 H HA 0.074 4.630 4.556 0.000 0.000 0.269 375 H C 0.048 175.243 175.328 -0.221 0.000 0.970 375 H CA -0.326 55.478 56.048 -0.407 0.000 1.219 375 H CB 0.541 29.725 29.762 -0.963 0.000 1.421 375 H HN -0.153 nan 8.280 nan 0.000 0.555 376 V N 1.522 121.339 119.914 -0.161 0.000 2.614 376 V HA 0.505 4.625 4.120 0.000 0.000 0.291 376 V C 0.606 176.692 176.094 -0.012 0.000 1.049 376 V CA 0.420 62.642 62.300 -0.131 0.000 1.038 376 V CB 0.504 32.164 31.823 -0.271 0.000 0.980 376 V HN 0.300 nan 8.190 nan 0.000 0.481 377 V N 0.000 119.966 119.914 0.086 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.462 62.300 0.271 0.000 1.235 377 V CB 0.000 nan 31.823 nan 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556