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 3h68_1_D DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.916 175.900 0.026 0.000 1.272 176 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 176 Y CB 0.000 38.540 38.460 0.134 0.000 1.050 177 S N 2.171 117.601 115.700 -0.449 0.000 2.601 177 S HA 0.502 4.971 4.470 -0.003 0.000 0.244 177 S C 0.724 174.755 174.600 -0.949 0.000 1.001 177 S CA -0.031 57.883 58.200 -0.477 0.000 0.984 177 S CB 0.567 63.690 63.200 -0.128 0.000 0.842 177 S HN 0.921 nan 8.310 nan 0.000 0.474 178 G N 2.131 109.761 108.800 -1.950 0.000 2.535 178 G HA2 0.541 4.500 3.960 -0.003 0.000 0.282 178 G HA3 0.541 4.500 3.960 -0.003 0.000 0.282 178 G C -2.965 171.179 174.900 -1.259 0.000 1.350 178 G CA -1.837 41.793 45.100 -2.450 0.000 1.039 178 G HN 0.204 nan 8.290 nan 0.000 0.509 179 P HA 0.229 nan 4.420 nan 0.000 0.268 179 P C -0.626 176.722 177.300 0.080 0.000 1.205 179 P CA 0.170 63.021 63.100 -0.415 0.000 0.771 179 P CB 0.636 31.916 31.700 -0.700 0.000 0.858 180 K N 2.382 122.910 120.400 0.214 0.000 2.468 180 K HA 0.417 4.736 4.320 -0.003 0.000 0.252 180 K C -0.223 176.437 176.600 0.100 0.000 0.932 180 K CA -0.773 55.623 56.287 0.181 0.000 0.794 180 K CB 1.778 34.306 32.500 0.046 0.000 1.241 180 K HN 0.407 nan 8.250 nan 0.000 0.428 181 L N 1.979 123.090 121.223 -0.186 0.000 2.467 181 L HA 0.085 4.424 4.340 -0.003 0.000 0.270 181 L C 0.610 177.358 176.870 -0.202 0.000 1.205 181 L CA 0.306 54.896 54.840 -0.416 0.000 0.828 181 L CB 0.275 42.060 42.059 -0.457 0.000 1.101 181 L HN 0.407 nan 8.230 nan 0.000 0.479 182 E N 2.496 122.579 120.200 -0.196 0.000 2.014 182 E HA 0.091 4.439 4.350 -0.003 0.000 0.275 182 E C -0.938 175.588 176.600 -0.122 0.000 0.997 182 E CA -0.417 55.910 56.400 -0.121 0.000 0.804 182 E CB 0.529 30.173 29.700 -0.093 0.000 1.090 182 E HN 0.454 nan 8.360 nan 0.000 0.401 183 D N 2.745 123.083 120.400 -0.102 0.000 2.699 183 D HA -0.176 4.462 4.640 -0.003 0.000 0.239 183 D C 0.872 177.103 176.300 -0.115 0.000 1.136 183 D CA 1.476 55.420 54.000 -0.094 0.000 0.668 183 D CB -1.326 39.425 40.800 -0.080 0.000 1.060 183 D HN 0.992 nan 8.370 nan 0.000 0.429 184 G N -0.030 108.688 108.800 -0.137 0.000 2.187 184 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.261 184 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.261 184 G C 0.278 175.060 174.900 -0.197 0.000 1.000 184 G CA 1.019 46.023 45.100 -0.159 0.000 0.718 184 G HN 0.672 nan 8.290 nan 0.000 0.519 185 K N 0.249 120.521 120.400 -0.213 0.000 2.324 185 K HA 0.598 4.917 4.320 -0.003 0.000 0.253 185 K C 0.332 176.746 176.600 -0.311 0.000 0.932 185 K CA -0.845 55.304 56.287 -0.231 0.000 0.799 185 K CB 1.947 34.345 32.500 -0.170 0.000 1.154 185 K HN 0.012 nan 8.250 nan 0.000 0.425 186 V N 3.573 123.276 119.914 -0.352 0.000 2.655 186 V HA 0.084 4.202 4.120 -0.003 0.000 0.300 186 V C 0.567 176.519 176.094 -0.236 0.000 1.044 186 V CA 0.198 62.270 62.300 -0.379 0.000 1.095 186 V CB 0.708 32.335 31.823 -0.327 0.000 0.952 186 V HN 1.027 nan 8.190 nan 0.000 0.485 187 T N 1.927 116.393 114.554 -0.145 0.000 2.864 187 T HA 0.474 4.822 4.350 -0.003 0.000 0.289 187 T C 0.964 175.621 174.700 -0.072 0.000 1.082 187 T CA -0.684 61.352 62.100 -0.107 0.000 1.009 187 T CB 1.540 70.370 68.868 -0.063 0.000 1.234 187 T HN 0.261 nan 8.240 nan 0.000 0.526 188 I N 1.571 122.103 120.570 -0.062 0.000 2.286 188 I HA -0.155 4.014 4.170 -0.003 0.000 0.248 188 I C 2.456 178.563 176.117 -0.017 0.000 1.115 188 I CA 2.390 63.678 61.300 -0.020 0.000 1.392 188 I CB -0.959 37.070 38.000 0.049 0.000 1.065 188 I HN 0.917 nan 8.210 nan 0.000 0.418 189 S N 0.552 116.248 115.700 -0.007 0.000 2.382 189 S HA -0.256 4.213 4.470 -0.003 0.000 0.228 189 S C 2.120 176.704 174.600 -0.027 0.000 1.027 189 S CA 1.130 59.322 58.200 -0.015 0.000 0.991 189 S CB -1.343 61.851 63.200 -0.010 0.000 0.823 189 S HN 0.502 nan 8.310 nan 0.000 0.469 190 F N 2.379 122.243 119.950 -0.143 0.000 2.102 190 F HA -0.031 4.494 4.527 -0.003 0.000 0.298 190 F C 2.324 178.001 175.800 -0.206 0.000 1.105 190 F CA 1.497 59.394 58.000 -0.172 0.000 1.239 190 F CB -0.323 38.568 39.000 -0.182 0.000 0.991 190 F HN 0.065 nan 8.300 nan 0.000 0.474 191 M N 0.571 120.062 119.600 -0.181 0.000 2.117 191 M HA -0.202 4.276 4.480 -0.003 0.000 0.262 191 M C 2.083 178.205 176.300 -0.297 0.000 1.065 191 M CA 1.649 56.714 55.300 -0.391 0.000 1.114 191 M CB -1.299 30.928 32.600 -0.621 0.000 1.361 191 M HN 0.163 nan 8.290 nan 0.000 0.408 192 K N -0.054 120.247 120.400 -0.166 0.000 2.026 192 K HA -0.149 4.170 4.320 -0.003 0.000 0.208 192 K C 1.998 178.526 176.600 -0.119 0.000 1.048 192 K CA 1.217 57.455 56.287 -0.081 0.000 0.929 192 K CB -0.112 32.369 32.500 -0.032 0.000 0.713 192 K HN 0.431 nan 8.250 nan 0.000 0.439 193 E N 0.688 120.765 120.200 -0.205 0.000 2.077 193 E HA -0.203 4.146 4.350 -0.003 0.000 0.193 193 E C 2.051 178.470 176.600 -0.301 0.000 0.989 193 E CA 0.805 57.069 56.400 -0.225 0.000 0.800 193 E CB -0.081 29.446 29.700 -0.288 0.000 0.746 193 E HN 0.100 nan 8.360 nan 0.000 0.452 194 L N 0.840 121.722 121.223 -0.569 0.000 2.012 194 L HA -0.204 4.135 4.340 -0.003 0.000 0.210 194 L C 2.259 178.913 176.870 -0.360 0.000 1.073 194 L CA 1.755 56.195 54.840 -0.666 0.000 0.748 194 L CB -0.327 41.190 42.059 -0.903 0.000 0.891 194 L HN 0.136 nan 8.230 nan 0.000 0.431 195 M N -1.517 118.020 119.600 -0.105 0.000 2.159 195 M HA -0.227 4.251 4.480 -0.003 0.000 0.263 195 M C 2.277 178.718 176.300 0.235 0.000 1.063 195 M CA 1.732 57.162 55.300 0.216 0.000 1.110 195 M CB -0.368 32.377 32.600 0.242 0.000 1.374 195 M HN 0.332 nan 8.290 nan 0.000 0.411 196 Q N 0.273 120.144 119.800 0.118 0.000 2.050 196 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 196 Q C 1.813 177.928 176.000 0.191 0.000 0.980 196 Q CA 1.874 57.765 55.803 0.147 0.000 0.840 196 Q CB -0.592 28.209 28.738 0.104 0.000 0.898 196 Q HN 0.648 nan 8.270 nan 0.000 0.424 197 W N -0.416 120.833 121.300 -0.084 0.000 2.318 197 W HA -0.298 4.361 4.660 -0.003 0.000 0.313 197 W C 1.335 177.887 176.519 0.054 0.000 1.221 197 W CA 1.607 58.904 57.345 -0.079 0.000 1.266 197 W CB -0.188 29.135 29.460 -0.229 0.000 1.150 197 W HN 0.268 nan 8.180 nan 0.000 0.496 198 Y N 0.575 120.928 120.300 0.089 0.000 2.220 198 Y HA -0.153 4.395 4.550 -0.003 0.000 0.291 198 Y C 2.498 178.358 175.900 -0.066 0.000 1.129 198 Y CA 1.458 59.459 58.100 -0.164 0.000 1.161 198 Y CB -1.419 36.682 38.460 -0.598 0.000 0.997 198 Y HN -0.020 nan 8.280 nan 0.000 0.522 199 K N 0.298 120.913 120.400 0.358 0.000 2.074 199 K HA -0.200 4.119 4.320 -0.003 0.000 0.209 199 K C 0.778 177.567 176.600 0.315 0.000 1.048 199 K CA 2.008 58.530 56.287 0.392 0.000 0.926 199 K CB -0.150 32.547 32.500 0.329 0.000 0.713 199 K HN 0.184 nan 8.250 nan 0.000 0.444 200 D N 0.715 121.202 120.400 0.147 0.000 2.336 200 D HA -0.044 4.595 4.640 -0.003 0.000 0.229 200 D C -0.173 176.113 176.300 -0.023 0.000 1.061 200 D CA 0.463 54.484 54.000 0.036 0.000 0.875 200 D CB 0.342 41.106 40.800 -0.060 0.000 0.904 200 D HN 0.281 nan 8.370 nan 0.000 0.525 201 Q N -0.739 119.089 119.800 0.048 0.000 2.502 201 Q HA -0.189 4.150 4.340 -0.003 0.000 0.273 201 Q C -0.333 175.623 176.000 -0.072 0.000 1.127 201 Q CA 0.821 56.657 55.803 0.055 0.000 0.952 201 Q CB -1.368 27.436 28.738 0.112 0.000 1.333 201 Q HN 0.367 nan 8.270 nan 0.000 0.494 202 K N 0.738 120.984 120.400 -0.258 0.000 2.168 202 K HA 0.587 4.906 4.320 -0.003 0.000 0.239 202 K C -0.087 176.514 176.600 0.001 0.000 0.999 202 K CA -0.744 55.273 56.287 -0.450 0.000 0.900 202 K CB 1.243 32.814 32.500 -1.549 0.000 1.111 202 K HN -0.040 nan 8.250 nan 0.000 0.452 203 K N 1.643 122.212 120.400 0.281 0.000 2.206 203 K HA 0.237 4.555 4.320 -0.003 0.000 0.264 203 K C -0.960 176.143 176.600 0.838 0.000 0.967 203 K CA -0.777 55.813 56.287 0.505 0.000 0.844 203 K CB 0.919 33.540 32.500 0.202 0.000 1.099 203 K HN 0.353 nan 8.250 nan 0.000 0.441 204 L N 4.209 125.885 121.223 0.754 0.000 2.416 204 L HA 0.143 4.481 4.340 -0.003 0.000 0.272 204 L C -0.256 176.867 176.870 0.420 0.000 1.161 204 L CA 0.277 55.449 54.840 0.553 0.000 0.845 204 L CB 0.229 42.572 42.059 0.475 0.000 1.119 204 L HN 0.690 nan 8.230 nan 0.000 0.464 205 H N 3.385 122.459 119.070 0.007 0.000 3.001 205 H HA 0.026 4.580 4.556 -0.003 0.000 0.334 205 H C 1.287 176.627 175.328 0.019 0.000 1.034 205 H CA 1.116 56.998 56.048 -0.276 0.000 1.420 205 H CB 0.680 29.917 29.762 -0.876 0.000 1.405 205 H HN 0.681 nan 8.280 nan 0.000 0.593 206 R N 3.713 124.108 120.500 -0.176 0.000 2.133 206 R HA -0.237 4.101 4.340 -0.003 0.000 0.247 206 R C 1.364 177.685 176.300 0.035 0.000 1.151 206 R CA 2.056 58.118 56.100 -0.064 0.000 0.971 206 R CB -0.248 29.998 30.300 -0.091 0.000 0.866 206 R HN 0.549 nan 8.270 nan 0.000 0.447 207 K N 0.487 121.055 120.400 0.281 0.000 2.057 207 K HA -0.071 4.247 4.320 -0.003 0.000 0.207 207 K C 2.319 179.006 176.600 0.145 0.000 1.049 207 K CA 1.721 58.132 56.287 0.207 0.000 0.931 207 K CB -0.178 32.422 32.500 0.166 0.000 0.714 207 K HN 0.245 nan 8.250 nan 0.000 0.440 208 C N 0.559 119.939 119.300 0.133 0.000 2.446 208 C HA -0.045 4.413 4.460 -0.003 0.000 0.277 208 C C 2.926 177.947 174.990 0.052 0.000 1.275 208 C CA 0.786 59.848 59.018 0.073 0.000 1.727 208 C CB -0.847 26.989 27.740 0.161 0.000 2.010 208 C HN 0.545 nan 8.230 nan 0.000 0.486 209 A N -0.514 122.345 122.820 0.065 0.000 1.902 209 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 209 A C 2.003 179.520 177.584 -0.111 0.000 1.181 209 A CA 1.861 53.886 52.037 -0.020 0.000 0.623 209 A CB -1.035 17.854 19.000 -0.185 0.000 0.818 209 A HN 0.684 nan 8.150 nan 0.000 0.443 210 Y N 0.612 120.791 120.300 -0.203 0.000 2.165 210 Y HA -0.272 4.277 4.550 -0.003 0.000 0.286 210 Y C 2.495 178.286 175.900 -0.182 0.000 1.155 210 Y CA 2.372 60.346 58.100 -0.211 0.000 1.164 210 Y CB -0.428 37.935 38.460 -0.162 0.000 0.978 210 Y HN 0.442 nan 8.280 nan 0.000 0.513 211 Q N -0.039 119.671 119.800 -0.151 0.000 2.124 211 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 211 Q C 2.353 178.176 176.000 -0.296 0.000 0.977 211 Q CA 2.086 57.746 55.803 -0.238 0.000 0.850 211 Q CB -0.201 28.455 28.738 -0.135 0.000 0.901 211 Q HN 0.581 nan 8.270 nan 0.000 0.429 212 I N 0.389 120.820 120.570 -0.233 0.000 2.202 212 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 212 I C 2.153 178.098 176.117 -0.286 0.000 1.091 212 I CA 1.039 62.218 61.300 -0.201 0.000 1.368 212 I CB -0.175 37.793 38.000 -0.054 0.000 1.058 212 I HN 0.204 nan 8.210 nan 0.000 0.410 213 L N 0.239 121.252 121.223 -0.351 0.000 2.017 213 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 213 L C 2.697 179.285 176.870 -0.471 0.000 1.073 213 L CA 1.501 56.065 54.840 -0.460 0.000 0.745 213 L CB -0.810 40.933 42.059 -0.526 0.000 0.894 213 L HN 0.238 nan 8.230 nan 0.000 0.432 214 V N -2.959 116.626 119.914 -0.548 0.000 2.407 214 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 214 V C 2.119 178.005 176.094 -0.348 0.000 1.055 214 V CA 1.499 63.513 62.300 -0.478 0.000 1.049 214 V CB -0.881 30.576 31.823 -0.611 0.000 0.662 214 V HN 0.500 nan 8.190 nan 0.000 0.455 215 Q N -0.093 119.511 119.800 -0.327 0.000 2.137 215 Q HA 0.006 4.345 4.340 -0.003 0.000 0.198 215 Q C 2.451 178.301 176.000 -0.250 0.000 0.960 215 Q CA 1.522 57.171 55.803 -0.257 0.000 0.847 215 Q CB -0.137 28.463 28.738 -0.229 0.000 0.915 215 Q HN 0.558 nan 8.270 nan 0.000 0.448 216 V N 1.194 120.926 119.914 -0.303 0.000 2.548 216 V HA -0.211 3.908 4.120 -0.003 0.000 0.249 216 V C 2.226 178.141 176.094 -0.297 0.000 1.055 216 V CA 1.528 63.638 62.300 -0.317 0.000 1.065 216 V CB -0.207 31.320 31.823 -0.494 0.000 0.681 216 V HN 0.259 nan 8.190 nan 0.000 0.462 217 K N -0.087 120.125 120.400 -0.313 0.000 2.097 217 K HA -0.272 4.047 4.320 -0.003 0.000 0.206 217 K C 2.043 178.472 176.600 -0.284 0.000 1.049 217 K CA 2.070 58.217 56.287 -0.233 0.000 0.933 217 K CB -0.046 32.331 32.500 -0.205 0.000 0.717 217 K HN 0.592 nan 8.250 nan 0.000 0.442 218 E N 0.193 120.233 120.200 -0.267 0.000 2.047 218 E HA -0.135 4.213 4.350 -0.003 0.000 0.191 218 E C 1.753 178.217 176.600 -0.227 0.000 0.987 218 E CA 1.453 57.697 56.400 -0.260 0.000 0.799 218 E CB -0.108 29.466 29.700 -0.210 0.000 0.752 218 E HN 0.095 nan 8.360 nan 0.000 0.449 219 V N 0.998 120.809 119.914 -0.172 0.000 2.255 219 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 219 V C 2.537 178.581 176.094 -0.084 0.000 1.051 219 V CA 1.981 64.215 62.300 -0.110 0.000 1.018 219 V CB -0.602 31.176 31.823 -0.075 0.000 0.641 219 V HN 0.337 nan 8.190 nan 0.000 0.445 220 L N 0.882 122.062 121.223 -0.071 0.000 2.046 220 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 220 L C 2.672 179.531 176.870 -0.018 0.000 1.077 220 L CA 1.869 56.728 54.840 0.032 0.000 0.747 220 L CB -0.808 41.331 42.059 0.133 0.000 0.896 220 L HN 0.555 nan 8.230 nan 0.000 0.432 221 S N -0.942 114.553 115.700 -0.342 0.000 2.442 221 S HA -0.107 4.362 4.470 -0.003 0.000 0.236 221 S C 1.762 176.095 174.600 -0.445 0.000 1.007 221 S CA 0.608 58.288 58.200 -0.867 0.000 0.965 221 S CB -0.221 61.983 63.200 -1.660 0.000 0.773 221 S HN 0.298 nan 8.310 nan 0.000 0.504 222 K N 1.048 121.308 120.400 -0.234 0.000 2.432 222 K HA 0.309 4.627 4.320 -0.003 0.000 0.196 222 K C 0.617 177.206 176.600 -0.019 0.000 1.038 222 K CA 0.042 56.258 56.287 -0.120 0.000 0.986 222 K CB -0.447 31.994 32.500 -0.097 0.000 0.782 222 K HN 0.479 nan 8.250 nan 0.000 0.485 223 L N 0.897 122.141 121.223 0.035 0.000 2.418 223 L HA 0.139 4.478 4.340 -0.003 0.000 0.265 223 L C 1.003 177.948 176.870 0.125 0.000 1.143 223 L CA -0.437 54.458 54.840 0.092 0.000 0.809 223 L CB 0.993 43.129 42.059 0.128 0.000 1.124 223 L HN -0.068 nan 8.230 nan 0.000 0.456 224 S N 0.126 115.889 115.700 0.105 0.000 2.584 224 S HA 0.028 4.497 4.470 -0.003 0.000 0.270 224 S C 1.196 175.872 174.600 0.127 0.000 1.346 224 S CA -0.396 57.867 58.200 0.106 0.000 1.018 224 S CB 1.080 64.325 63.200 0.075 0.000 0.899 224 S HN 0.679 nan 8.310 nan 0.000 0.542 225 T N 2.699 117.326 114.554 0.121 0.000 2.867 225 T HA -0.033 4.315 4.350 -0.003 0.000 0.268 225 T C 0.413 175.174 174.700 0.101 0.000 1.057 225 T CA 0.886 63.056 62.100 0.116 0.000 1.136 225 T CB -0.253 68.674 68.868 0.097 0.000 0.874 225 T HN 0.432 nan 8.240 nan 0.000 0.466 226 L N 2.394 123.669 121.223 0.086 0.000 2.276 226 L HA 0.476 4.814 4.340 -0.003 0.000 0.286 226 L C -0.685 176.219 176.870 0.056 0.000 1.024 226 L CA -0.573 54.309 54.840 0.071 0.000 0.826 226 L CB 0.985 43.083 42.059 0.065 0.000 1.211 226 L HN -0.178 nan 8.230 nan 0.000 0.422 227 V N 5.135 125.078 119.914 0.049 0.000 2.508 227 V HA 0.233 4.351 4.120 -0.003 0.000 0.281 227 V C 0.126 176.209 176.094 -0.018 0.000 1.041 227 V CA -0.299 62.016 62.300 0.024 0.000 1.016 227 V CB 0.865 32.700 31.823 0.020 0.000 0.984 227 V HN 0.735 nan 8.190 nan 0.000 0.478 228 E N 3.066 123.255 120.200 -0.018 0.000 2.155 228 E HA 0.474 4.822 4.350 -0.003 0.000 0.264 228 E C -0.817 175.753 176.600 -0.051 0.000 0.886 228 E CA -0.464 55.916 56.400 -0.032 0.000 0.752 228 E CB 1.801 31.494 29.700 -0.011 0.000 1.133 228 E HN 0.644 nan 8.360 nan 0.000 0.414 229 T N 1.898 116.404 114.554 -0.080 0.000 2.829 229 T HA 0.346 4.694 4.350 -0.003 0.000 0.280 229 T C -0.231 174.436 174.700 -0.055 0.000 0.999 229 T CA -0.558 61.490 62.100 -0.087 0.000 0.983 229 T CB 1.658 70.425 68.868 -0.168 0.000 0.968 229 T HN 0.186 nan 8.240 nan 0.000 0.446 230 T N 3.533 118.067 114.554 -0.033 0.000 2.771 230 T HA 0.502 4.850 4.350 -0.003 0.000 0.281 230 T C -0.836 173.858 174.700 -0.009 0.000 0.982 230 T CA -0.508 61.581 62.100 -0.019 0.000 0.978 230 T CB 0.572 69.435 68.868 -0.008 0.000 0.930 230 T HN 0.189 nan 8.240 nan 0.000 0.447 231 L N 4.745 125.962 121.223 -0.010 0.000 2.280 231 L HA 0.459 4.798 4.340 -0.003 0.000 0.287 231 L C 0.216 177.087 176.870 0.003 0.000 1.023 231 L CA -0.458 54.382 54.840 -0.001 0.000 0.819 231 L CB 0.755 42.807 42.059 -0.012 0.000 1.212 231 L HN 0.517 nan 8.230 nan 0.000 0.420 232 K N 2.337 122.744 120.400 0.011 0.000 2.286 232 K HA -0.006 4.312 4.320 -0.003 0.000 0.256 232 K C 1.138 177.739 176.600 0.003 0.000 0.999 232 K CA 0.476 56.768 56.287 0.009 0.000 0.908 232 K CB 0.573 33.081 32.500 0.014 0.000 0.981 232 K HN 0.716 nan 8.250 nan 0.000 0.500 233 E N 0.114 120.315 120.200 0.002 0.000 2.171 233 E HA -0.250 4.098 4.350 -0.003 0.000 0.197 233 E C 1.157 177.756 176.600 -0.003 0.000 0.997 233 E CA 1.928 58.329 56.400 0.001 0.000 0.810 233 E CB -0.261 29.440 29.700 0.002 0.000 0.738 233 E HN 0.729 nan 8.360 nan 0.000 0.467 234 T N -1.972 112.580 114.554 -0.004 0.000 3.057 234 T HA 0.062 4.410 4.350 -0.003 0.000 0.254 234 T C 0.617 175.307 174.700 -0.017 0.000 1.094 234 T CA -0.166 61.928 62.100 -0.009 0.000 1.088 234 T CB -0.060 68.803 68.868 -0.008 0.000 0.934 234 T HN 0.106 nan 8.240 nan 0.000 0.497 235 E N 1.915 122.108 120.200 -0.012 0.000 2.366 235 E HA 0.377 4.725 4.350 -0.003 0.000 0.266 235 E C -0.111 176.468 176.600 -0.036 0.000 1.051 235 E CA -0.421 55.969 56.400 -0.015 0.000 0.884 235 E CB 0.769 30.476 29.700 0.012 0.000 1.006 235 E HN 0.617 nan 8.360 nan 0.000 0.417 236 K N 1.797 122.158 120.400 -0.065 0.000 2.395 236 K HA 0.761 5.079 4.320 -0.003 0.000 0.245 236 K C -1.028 175.500 176.600 -0.121 0.000 1.017 236 K CA -0.853 55.367 56.287 -0.112 0.000 0.852 236 K CB 1.826 34.211 32.500 -0.192 0.000 1.311 236 K HN 0.481 nan 8.250 nan 0.000 0.452 237 I N 0.409 120.884 120.570 -0.158 0.000 2.775 237 I HA 0.238 4.406 4.170 -0.003 0.000 0.295 237 I C -1.577 174.419 176.117 -0.202 0.000 1.287 237 I CA -0.353 60.855 61.300 -0.153 0.000 1.029 237 I CB 2.854 40.818 38.000 -0.060 0.000 1.282 237 I HN 0.804 nan 8.210 nan 0.000 0.426 238 T N 5.720 120.096 114.554 -0.297 0.000 2.794 238 T HA 0.536 4.884 4.350 -0.003 0.000 0.280 238 T C -0.782 173.807 174.700 -0.185 0.000 0.987 238 T CA -0.396 61.555 62.100 -0.249 0.000 0.993 238 T CB 1.528 70.024 68.868 -0.620 0.000 0.939 238 T HN 0.241 nan 8.240 nan 0.000 0.449 239 V N 3.075 122.962 119.914 -0.045 0.000 2.384 239 V HA 0.392 4.511 4.120 -0.003 0.000 0.287 239 V C 0.007 176.088 176.094 -0.022 0.000 1.020 239 V CA -0.848 61.422 62.300 -0.050 0.000 0.850 239 V CB 1.024 32.852 31.823 0.008 0.000 0.987 239 V HN 1.022 nan 8.190 nan 0.000 0.436 240 C N 3.730 122.920 119.300 -0.183 0.000 2.391 240 C HA 0.882 5.341 4.460 -0.003 0.000 0.339 240 C C 1.264 176.251 174.990 -0.004 0.000 1.205 240 C CA -0.220 58.730 59.018 -0.113 0.000 1.937 240 C CB 1.195 28.638 27.740 -0.494 0.000 2.341 240 C HN 1.054 nan 8.230 nan 0.000 0.516 241 G N 0.816 109.660 108.800 0.072 0.000 2.773 241 G HA2 0.417 4.375 3.960 -0.003 0.000 0.186 241 G HA3 0.417 4.375 3.960 -0.003 0.000 0.186 241 G C -0.899 173.993 174.900 -0.014 0.000 1.411 241 G CA -0.257 44.877 45.100 0.056 0.000 1.054 241 G HN 0.739 nan 8.290 nan 0.000 0.579 242 D N -0.213 120.081 120.400 -0.175 0.000 2.472 242 D HA 0.288 4.927 4.640 -0.003 0.000 0.237 242 D C 1.334 177.435 176.300 -0.331 0.000 1.141 242 D CA 0.849 54.654 54.000 -0.326 0.000 0.875 242 D CB 1.266 41.837 40.800 -0.381 0.000 1.192 242 D HN 0.390 nan 8.370 nan 0.000 0.450 243 T N -2.495 111.947 114.554 -0.188 0.000 2.964 243 T HA -0.025 4.324 4.350 -0.003 0.000 0.249 243 T C 0.519 175.252 174.700 0.055 0.000 1.000 243 T CA -0.247 61.849 62.100 -0.006 0.000 0.992 243 T CB -0.065 68.885 68.868 0.138 0.000 1.087 243 T HN 0.485 nan 8.240 nan 0.000 0.489 244 H N 2.025 121.095 119.070 0.001 0.000 2.527 244 H HA -0.166 4.388 4.556 -0.003 0.000 0.321 244 H C 1.559 176.925 175.328 0.063 0.000 1.092 244 H CA 1.084 57.137 56.048 0.009 0.000 1.118 244 H CB -1.829 27.992 29.762 0.098 0.000 1.536 244 H HN 0.955 nan 8.280 nan 0.000 0.407 245 G N 0.683 109.578 108.800 0.158 0.000 2.168 245 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.257 245 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.257 245 G C 0.430 175.512 174.900 0.304 0.000 0.997 245 G CA 0.541 45.761 45.100 0.201 0.000 0.708 245 G HN 0.607 nan 8.290 nan 0.000 0.520 246 Q N -0.429 119.528 119.800 0.262 0.000 3.027 246 Q HA 0.420 4.758 4.340 -0.003 0.000 0.260 246 Q C 1.226 177.368 176.000 0.236 0.000 1.379 246 Q CA -0.727 55.246 55.803 0.283 0.000 1.038 246 Q CB -0.061 28.808 28.738 0.217 0.000 1.578 246 Q HN 0.472 nan 8.270 nan 0.000 0.571 247 F N 0.702 120.709 119.950 0.096 0.000 2.126 247 F HA -0.278 4.247 4.527 -0.003 0.000 0.299 247 F C 1.002 176.642 175.800 -0.267 0.000 1.096 247 F CA 1.686 59.596 58.000 -0.150 0.000 1.255 247 F CB 0.070 38.870 39.000 -0.333 0.000 0.997 247 F HN 0.399 nan 8.300 nan 0.000 0.479 248 Y N 0.423 120.614 120.300 -0.181 0.000 2.293 248 Y HA -0.194 4.354 4.550 -0.003 0.000 0.291 248 Y C 2.375 178.184 175.900 -0.152 0.000 1.137 248 Y CA 1.440 59.407 58.100 -0.222 0.000 1.202 248 Y CB -0.706 37.716 38.460 -0.063 0.000 0.990 248 Y HN 0.093 nan 8.280 nan 0.000 0.537 249 D N -0.284 120.163 120.400 0.078 0.000 2.149 249 D HA -0.121 4.517 4.640 -0.003 0.000 0.201 249 D C 2.174 178.450 176.300 -0.040 0.000 0.972 249 D CA 0.694 54.769 54.000 0.126 0.000 0.835 249 D CB -0.389 40.564 40.800 0.255 0.000 0.966 249 D HN 0.253 nan 8.370 nan 0.000 0.476 250 L N 1.255 122.377 121.223 -0.168 0.000 1.990 250 L HA -0.168 4.171 4.340 -0.003 0.000 0.213 250 L C 2.249 178.754 176.870 -0.608 0.000 1.072 250 L CA 1.495 56.105 54.840 -0.384 0.000 0.755 250 L CB -0.735 41.110 42.059 -0.356 0.000 0.889 250 L HN -0.011 nan 8.230 nan 0.000 0.432 251 L N -0.403 120.484 121.223 -0.560 0.000 2.079 251 L HA -0.264 4.075 4.340 -0.003 0.000 0.210 251 L C 2.399 179.148 176.870 -0.201 0.000 1.081 251 L CA 1.675 56.304 54.840 -0.352 0.000 0.752 251 L CB -0.889 40.942 42.059 -0.381 0.000 0.896 251 L HN 0.453 nan 8.230 nan 0.000 0.433 252 N N 0.732 119.324 118.700 -0.180 0.000 2.120 252 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 252 N C 1.776 177.151 175.510 -0.224 0.000 1.024 252 N CA 1.262 54.246 53.050 -0.110 0.000 0.852 252 N CB -0.125 38.359 38.487 -0.005 0.000 1.003 252 N HN 0.237 nan 8.380 nan 0.000 0.424 253 I N -0.479 119.849 120.570 -0.404 0.000 2.151 253 I HA -0.290 3.878 4.170 -0.003 0.000 0.243 253 I C 1.355 177.323 176.117 -0.250 0.000 1.080 253 I CA 1.026 62.023 61.300 -0.505 0.000 1.339 253 I CB -0.383 37.287 38.000 -0.551 0.000 1.039 253 I HN 0.089 nan 8.210 nan 0.000 0.409 254 F N 1.038 120.906 119.950 -0.135 0.000 2.325 254 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 254 F C 2.464 178.226 175.800 -0.063 0.000 1.090 254 F CA 0.882 58.819 58.000 -0.103 0.000 1.392 254 F CB -0.840 38.075 39.000 -0.141 0.000 1.053 254 F HN 0.138 nan 8.300 nan 0.000 0.521 255 E N 0.020 120.282 120.200 0.102 0.000 2.112 255 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 255 E C 2.288 178.912 176.600 0.039 0.000 0.979 255 E CA 0.712 57.149 56.400 0.062 0.000 0.814 255 E CB -0.216 29.509 29.700 0.041 0.000 0.762 255 E HN 0.352 nan 8.360 nan 0.000 0.460 256 L N 0.551 121.778 121.223 0.007 0.000 2.072 256 L HA -0.096 4.243 4.340 -0.003 0.000 0.205 256 L C 1.986 178.875 176.870 0.031 0.000 1.079 256 L CA 0.915 55.770 54.840 0.025 0.000 0.752 256 L CB -0.094 41.987 42.059 0.037 0.000 0.906 256 L HN 0.091 nan 8.230 nan 0.000 0.436 257 N N -0.554 118.144 118.700 -0.005 0.000 2.184 257 N HA 0.187 4.925 4.740 -0.003 0.000 0.206 257 N C 0.156 175.702 175.510 0.060 0.000 1.151 257 N CA 0.641 53.681 53.050 -0.016 0.000 0.878 257 N CB 0.842 39.179 38.487 -0.250 0.000 1.014 257 N HN 0.258 nan 8.380 nan 0.000 0.512 258 G N 0.468 109.324 108.800 0.092 0.000 2.716 258 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.686 258 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.686 258 G C -0.603 174.362 174.900 0.108 0.000 1.337 258 G CA -0.464 44.682 45.100 0.077 0.000 0.829 258 G HN 0.218 nan 8.290 nan 0.000 0.599 259 L N 2.212 123.409 121.223 -0.042 0.000 2.482 259 L HA 0.252 4.591 4.340 -0.003 0.000 0.273 259 L C -1.344 175.351 176.870 -0.293 0.000 1.228 259 L CA -1.294 53.352 54.840 -0.323 0.000 0.827 259 L CB 0.334 42.251 42.059 -0.236 0.000 1.099 259 L HN 0.415 nan 8.230 nan 0.000 0.494 260 P HA 0.105 nan 4.420 nan 0.000 0.269 260 P C -0.853 176.137 177.300 -0.517 0.000 1.215 260 P CA -0.119 62.795 63.100 -0.309 0.000 0.780 260 P CB 1.094 32.484 31.700 -0.516 0.000 0.898 261 S N -0.019 115.337 115.700 -0.574 0.000 2.683 261 S HA 0.266 4.734 4.470 -0.003 0.000 0.269 261 S C 0.561 174.748 174.600 -0.689 0.000 1.165 261 S CA -0.685 56.885 58.200 -1.050 0.000 0.840 261 S CB 0.486 63.347 63.200 -0.565 0.000 1.169 261 S HN 0.174 nan 8.310 nan 0.000 0.490 262 E N 0.979 120.791 120.200 -0.646 0.000 2.265 262 E HA -0.008 4.341 4.350 -0.003 0.000 0.196 262 E C 1.633 177.875 176.600 -0.597 0.000 0.996 262 E CA 1.869 57.804 56.400 -0.776 0.000 0.832 262 E CB -0.289 29.128 29.700 -0.471 0.000 0.756 262 E HN 0.798 nan 8.360 nan 0.000 0.491 263 T N -3.601 110.751 114.554 -0.337 0.000 3.010 263 T HA 0.112 4.460 4.350 -0.003 0.000 0.257 263 T C 0.581 175.181 174.700 -0.167 0.000 1.020 263 T CA -0.386 61.593 62.100 -0.201 0.000 0.938 263 T CB 0.015 68.795 68.868 -0.148 0.000 1.049 263 T HN -0.028 nan 8.240 nan 0.000 0.522 264 N N 2.757 121.345 118.700 -0.186 0.000 2.844 264 N HA 0.288 5.026 4.740 -0.003 0.000 0.268 264 N C -3.049 172.415 175.510 -0.076 0.000 1.574 264 N CA -1.654 51.303 53.050 -0.154 0.000 0.838 264 N CB 1.563 39.980 38.487 -0.117 0.000 1.177 264 N HN 0.214 nan 8.380 nan 0.000 0.495 265 P HA 0.189 nan 4.420 nan 0.000 0.277 265 P C -1.348 175.968 177.300 0.027 0.000 1.240 265 P CA 0.085 63.263 63.100 0.129 0.000 0.798 265 P CB 1.002 32.837 31.700 0.224 0.000 0.979 266 Y N 0.207 120.559 120.300 0.086 0.000 2.499 266 Y HA 0.526 5.075 4.550 -0.003 0.000 0.347 266 Y C 0.388 176.237 175.900 -0.086 0.000 0.987 266 Y CA -0.678 57.392 58.100 -0.049 0.000 1.044 266 Y CB 1.947 40.408 38.460 0.001 0.000 1.245 266 Y HN 0.126 nan 8.280 nan 0.000 0.461 267 I N 3.427 124.002 120.570 0.008 0.000 2.436 267 I HA 0.315 4.483 4.170 -0.003 0.000 0.289 267 I C -1.405 174.649 176.117 -0.106 0.000 1.010 267 I CA -0.595 60.723 61.300 0.030 0.000 1.098 267 I CB 1.233 39.248 38.000 0.025 0.000 1.266 267 I HN 0.383 nan 8.210 nan 0.000 0.434 268 F N 4.244 124.222 119.950 0.048 0.000 2.388 268 F HA 0.286 4.811 4.527 -0.003 0.000 0.358 268 F C 0.758 176.731 175.800 0.288 0.000 1.122 268 F CA -0.653 57.456 58.000 0.182 0.000 1.056 268 F CB 0.932 40.050 39.000 0.196 0.000 1.155 268 F HN 0.385 nan 8.300 nan 0.000 0.461 269 N N 3.148 122.019 118.700 0.286 0.000 3.331 269 N HA 0.364 5.103 4.740 -0.003 0.000 0.303 269 N C 0.281 175.852 175.510 0.101 0.000 1.326 269 N CA 0.666 53.825 53.050 0.181 0.000 1.207 269 N CB -0.299 38.258 38.487 0.116 0.000 1.477 269 N HN 0.878 nan 8.380 nan 0.000 0.541 270 G N 1.221 109.911 108.800 -0.184 0.000 2.829 270 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.628 270 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.628 270 G C -0.653 173.549 174.900 -1.162 0.000 1.412 270 G CA -0.327 44.218 45.100 -0.925 0.000 0.864 270 G HN 0.513 nan 8.290 nan 0.000 0.544 271 D N -1.400 118.209 120.400 -1.318 0.000 2.737 271 D HA -0.159 4.479 4.640 -0.003 0.000 0.238 271 D C 1.004 176.738 176.300 -0.943 0.000 1.157 271 D CA 1.645 55.027 54.000 -1.030 0.000 0.694 271 D CB -1.247 39.052 40.800 -0.835 0.000 1.021 271 D HN 0.630 nan 8.370 nan 0.000 0.420 272 F N -1.042 118.641 119.950 -0.445 0.000 2.456 272 F HA 0.082 4.608 4.527 -0.003 0.000 0.298 272 F C 1.769 177.373 175.800 -0.327 0.000 1.104 272 F CA 0.264 58.057 58.000 -0.345 0.000 1.435 272 F CB -0.240 38.561 39.000 -0.332 0.000 1.078 272 F HN 0.162 nan 8.300 nan 0.000 0.546 273 V N -3.831 115.923 119.914 -0.267 0.000 3.164 273 V HA 0.678 4.796 4.120 -0.003 0.000 0.313 273 V C -0.933 175.161 176.094 0.000 0.000 1.188 273 V CA -1.286 60.878 62.300 -0.226 0.000 1.058 273 V CB 1.698 33.088 31.823 -0.722 0.000 1.110 273 V HN 0.052 nan 8.190 nan 0.000 0.453 274 D N 0.235 120.727 120.400 0.154 0.000 10.788 274 D HA -0.056 4.582 4.640 -0.003 0.000 0.346 274 D C 0.788 177.188 176.300 0.167 0.000 3.133 274 D CA 0.782 54.935 54.000 0.256 0.000 2.671 274 D CB -0.144 40.853 40.800 0.328 0.000 1.209 274 D HN 1.039 nan 8.370 nan 0.000 0.941 275 R N -1.526 119.050 120.500 0.128 0.000 1.196 275 R HA -0.178 4.161 4.340 -0.003 0.000 0.018 275 R C 1.129 177.417 176.300 -0.019 0.000 0.961 275 R CA 2.209 58.309 56.100 -0.000 0.000 1.985 275 R CB -2.069 28.111 30.300 -0.200 0.000 0.134 275 R HN 0.761 nan 8.270 nan 0.000 0.731 276 G N 0.047 108.863 108.800 0.026 0.000 2.569 276 G HA2 0.314 4.272 3.960 -0.003 0.000 0.249 276 G HA3 0.314 4.272 3.960 -0.003 0.000 0.249 276 G C 0.489 175.388 174.900 -0.001 0.000 1.216 276 G CA 0.387 45.496 45.100 0.015 0.000 0.845 276 G HN 0.280 nan 8.290 nan 0.000 0.568 277 S N -0.175 115.402 115.700 -0.205 0.000 2.557 277 S HA 0.183 4.652 4.470 -0.003 0.000 0.223 277 S C -0.010 174.310 174.600 -0.467 0.000 0.969 277 S CA -0.185 57.840 58.200 -0.293 0.000 0.927 277 S CB -0.026 62.872 63.200 -0.503 0.000 0.806 277 S HN 0.492 nan 8.310 nan 0.000 0.489 278 F N 0.678 120.724 119.950 0.160 0.000 2.908 278 F HA 0.410 4.935 4.527 -0.003 0.000 0.328 278 F C 1.552 177.380 175.800 0.047 0.000 1.211 278 F CA -0.497 57.555 58.000 0.087 0.000 1.291 278 F CB -0.239 38.834 39.000 0.121 0.000 0.962 278 F HN -0.052 nan 8.300 nan 0.000 0.505 279 S N 0.072 115.883 115.700 0.185 0.000 2.368 279 S HA -0.138 4.331 4.470 -0.003 0.000 0.225 279 S C 2.293 176.984 174.600 0.152 0.000 1.030 279 S CA 1.335 59.637 58.200 0.169 0.000 0.999 279 S CB -0.158 63.210 63.200 0.280 0.000 0.844 279 S HN 0.321 nan 8.310 nan 0.000 0.459 280 V N 1.608 121.621 119.914 0.166 0.000 2.343 280 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 280 V C 2.294 178.351 176.094 -0.062 0.000 1.051 280 V CA 1.756 64.142 62.300 0.143 0.000 1.036 280 V CB -0.737 31.142 31.823 0.094 0.000 0.654 280 V HN 0.379 nan 8.190 nan 0.000 0.451 281 E N 0.072 120.063 120.200 -0.348 0.000 2.051 281 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 281 E C 2.169 178.634 176.600 -0.224 0.000 0.991 281 E CA 1.342 57.222 56.400 -0.866 0.000 0.799 281 E CB -0.606 28.219 29.700 -1.458 0.000 0.748 281 E HN 0.395 nan 8.360 nan 0.000 0.449 282 V N 0.862 120.804 119.914 0.046 0.000 2.252 282 V HA -0.268 3.851 4.120 -0.003 0.000 0.249 282 V C 2.216 178.322 176.094 0.019 0.000 1.056 282 V CA 1.776 64.173 62.300 0.163 0.000 1.022 282 V CB -0.435 31.460 31.823 0.120 0.000 0.641 282 V HN 0.240 nan 8.190 nan 0.000 0.445 283 I N -0.755 119.777 120.570 -0.064 0.000 2.315 283 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 283 I C 2.030 178.037 176.117 -0.185 0.000 1.117 283 I CA 1.536 62.680 61.300 -0.261 0.000 1.404 283 I CB -0.276 37.557 38.000 -0.278 0.000 1.071 283 I HN 0.164 nan 8.210 nan 0.000 0.419 284 L N -0.703 120.614 121.223 0.156 0.000 2.217 284 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 284 L C 2.281 179.329 176.870 0.296 0.000 1.107 284 L CA 1.248 56.291 54.840 0.339 0.000 0.783 284 L CB -0.824 41.522 42.059 0.479 0.000 0.919 284 L HN 0.195 nan 8.230 nan 0.000 0.442 285 T N 0.262 114.991 114.554 0.291 0.000 2.737 285 T HA -0.135 4.214 4.350 -0.003 0.000 0.265 285 T C 1.974 176.790 174.700 0.194 0.000 1.038 285 T CA 1.123 63.387 62.100 0.273 0.000 1.144 285 T CB -0.190 68.966 68.868 0.480 0.000 0.866 285 T HN 0.171 nan 8.240 nan 0.000 0.434 286 L N -0.092 121.204 121.223 0.122 0.000 2.012 286 L HA -0.090 4.248 4.340 -0.003 0.000 0.210 286 L C 2.482 179.501 176.870 0.249 0.000 1.073 286 L CA 1.350 56.262 54.840 0.119 0.000 0.748 286 L CB -0.667 41.238 42.059 -0.256 0.000 0.891 286 L HN 0.184 nan 8.230 nan 0.000 0.431 287 F N 0.662 120.671 119.950 0.098 0.000 2.126 287 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 287 F C 2.544 178.346 175.800 0.004 0.000 1.096 287 F CA 1.056 59.106 58.000 0.083 0.000 1.255 287 F CB -1.709 37.358 39.000 0.111 0.000 0.997 287 F HN 0.043 nan 8.300 nan 0.000 0.479 288 G N -0.467 108.431 108.800 0.164 0.000 2.491 288 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 288 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 288 G C 1.674 176.432 174.900 -0.237 0.000 1.180 288 G CA 0.929 45.993 45.100 -0.060 0.000 0.774 288 G HN 0.263 nan 8.290 nan 0.000 0.562 289 F N 0.976 120.761 119.950 -0.275 0.000 2.234 289 F HA 0.081 4.606 4.527 -0.003 0.000 0.299 289 F C 2.595 178.135 175.800 -0.433 0.000 1.087 289 F CA 1.159 58.793 58.000 -0.611 0.000 1.340 289 F CB -0.125 38.016 39.000 -1.432 0.000 1.031 289 F HN -0.017 nan 8.300 nan 0.000 0.500 290 K N 0.898 121.340 120.400 0.071 0.000 2.032 290 K HA -0.157 4.161 4.320 -0.003 0.000 0.209 290 K C 2.140 178.798 176.600 0.096 0.000 1.048 290 K CA 1.409 57.868 56.287 0.287 0.000 0.927 290 K CB -0.863 31.846 32.500 0.348 0.000 0.712 290 K HN 0.283 nan 8.250 nan 0.000 0.441 291 L N 0.401 121.620 121.223 -0.006 0.000 2.046 291 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 291 L C 2.526 179.306 176.870 -0.150 0.000 1.077 291 L CA 0.684 55.470 54.840 -0.090 0.000 0.747 291 L CB -0.482 41.495 42.059 -0.137 0.000 0.896 291 L HN 0.141 nan 8.230 nan 0.000 0.432 292 L N -0.693 120.387 121.223 -0.239 0.000 2.027 292 L HA -0.164 4.175 4.340 -0.003 0.000 0.206 292 L C 0.393 176.918 176.870 -0.574 0.000 1.074 292 L CA 1.821 56.372 54.840 -0.481 0.000 0.745 292 L CB -0.310 41.352 42.059 -0.662 0.000 0.898 292 L HN 0.139 nan 8.230 nan 0.000 0.433 293 Y N -0.194 120.148 120.300 0.071 0.000 2.638 293 Y HA 0.366 4.914 4.550 -0.003 0.000 0.367 293 Y C -1.640 174.347 175.900 0.144 0.000 1.001 293 Y CA -2.550 55.629 58.100 0.132 0.000 1.133 293 Y CB -0.214 38.352 38.460 0.175 0.000 1.199 293 Y HN 0.131 nan 8.280 nan 0.000 0.642 294 P HA -0.171 nan 4.420 nan 0.000 0.218 294 P C 0.397 177.731 177.300 0.058 0.000 1.148 294 P CA 1.656 64.819 63.100 0.105 0.000 0.822 294 P CB 0.555 32.285 31.700 0.051 0.000 0.784 295 D N -1.831 118.618 120.400 0.081 0.000 2.349 295 D HA -0.035 4.603 4.640 -0.003 0.000 0.215 295 D C 0.767 176.856 176.300 -0.353 0.000 1.016 295 D CA 0.794 54.746 54.000 -0.080 0.000 0.870 295 D CB -0.234 40.507 40.800 -0.097 0.000 0.917 295 D HN 0.438 nan 8.370 nan 0.000 0.524 296 H N -1.627 117.445 119.070 0.004 0.000 3.230 296 H HA 0.250 4.804 4.556 -0.003 0.000 0.259 296 H C -0.967 174.365 175.328 0.006 0.000 1.195 296 H CA -0.321 55.739 56.048 0.021 0.000 1.112 296 H CB 0.563 30.377 29.762 0.086 0.000 1.638 296 H HN -0.089 nan 8.280 nan 0.000 0.624 297 F N 1.683 121.509 119.950 -0.207 0.000 2.553 297 F HA 0.391 4.916 4.527 -0.003 0.000 0.335 297 F C -1.048 174.655 175.800 -0.163 0.000 1.148 297 F CA -0.720 57.278 58.000 -0.003 0.000 0.963 297 F CB 0.694 39.814 39.000 0.200 0.000 1.217 297 F HN 0.059 nan 8.300 nan 0.000 0.441 298 H N 5.599 124.640 119.070 -0.047 0.000 2.495 298 H HA 0.677 5.232 4.556 -0.003 0.000 0.348 298 H C -1.053 174.297 175.328 0.036 0.000 1.113 298 H CA -0.758 55.321 56.048 0.052 0.000 1.195 298 H CB 1.921 31.717 29.762 0.056 0.000 1.521 298 H HN 0.490 nan 8.280 nan 0.000 0.509 299 L N 4.124 125.502 121.223 0.257 0.000 2.356 299 L HA 0.451 4.790 4.340 -0.003 0.000 0.277 299 L C -0.917 176.173 176.870 0.366 0.000 0.996 299 L CA -0.541 54.480 54.840 0.302 0.000 0.822 299 L CB 1.493 43.678 42.059 0.211 0.000 1.256 299 L HN 0.355 nan 8.230 nan 0.000 0.413 300 L N 2.688 124.151 121.223 0.400 0.000 2.334 300 L HA 0.573 4.911 4.340 -0.003 0.000 0.273 300 L C 0.201 177.183 176.870 0.186 0.000 1.013 300 L CA -0.753 54.239 54.840 0.252 0.000 0.816 300 L CB 1.993 44.148 42.059 0.160 0.000 1.278 300 L HN 0.576 nan 8.230 nan 0.000 0.431 301 R N 0.434 120.982 120.500 0.080 0.000 2.590 301 R HA 0.363 4.701 4.340 -0.003 0.000 0.274 301 R C 0.032 176.147 176.300 -0.308 0.000 1.061 301 R CA 0.100 56.146 56.100 -0.091 0.000 1.081 301 R CB 0.862 31.144 30.300 -0.029 0.000 0.984 301 R HN 0.852 nan 8.270 nan 0.000 0.448 302 G N 1.330 109.754 108.800 -0.626 0.000 2.552 302 G HA2 0.028 3.987 3.960 -0.003 0.000 0.324 302 G HA3 0.028 3.987 3.960 -0.003 0.000 0.324 302 G C 0.510 174.985 174.900 -0.709 0.000 1.217 302 G CA -0.695 43.787 45.100 -1.030 0.000 0.989 302 G HN 0.831 nan 8.290 nan 0.000 0.490 303 N N -0.648 117.573 118.700 -0.797 0.000 2.272 303 N HA -0.178 4.560 4.740 -0.003 0.000 0.185 303 N C 1.082 176.322 175.510 -0.450 0.000 1.014 303 N CA 1.285 53.901 53.050 -0.725 0.000 0.870 303 N CB -0.357 37.179 38.487 -1.584 0.000 0.975 303 N HN 0.637 nan 8.380 nan 0.000 0.433 304 H N -0.058 118.752 119.070 -0.433 0.000 2.551 304 H HA 0.137 4.692 4.556 -0.003 0.000 0.266 304 H C 0.075 175.251 175.328 -0.252 0.000 0.977 304 H CA 0.307 56.218 56.048 -0.228 0.000 1.163 304 H CB 0.443 30.107 29.762 -0.162 0.000 1.381 304 H HN 0.288 nan 8.280 nan 0.000 0.581 305 E N 1.379 121.376 120.200 -0.339 0.000 2.325 305 E HA 0.065 4.413 4.350 -0.003 0.000 0.295 305 E C -0.053 176.544 176.600 -0.006 0.000 1.461 305 E CA -0.217 55.882 56.400 -0.501 0.000 1.698 305 E CB 0.180 29.383 29.700 -0.829 0.000 1.496 305 E HN 0.360 nan 8.360 nan 0.000 0.474 306 T N -3.763 110.893 114.554 0.171 0.000 2.843 306 T HA 0.281 4.629 4.350 -0.003 0.000 0.302 306 T C 0.322 175.231 174.700 0.348 0.000 1.232 306 T CA -0.933 61.318 62.100 0.251 0.000 1.009 306 T CB 1.643 70.616 68.868 0.174 0.000 1.254 306 T HN -0.235 nan 8.240 nan 0.000 0.504 307 D N 0.965 121.562 120.400 0.329 0.000 2.077 307 D HA -0.074 4.565 4.640 -0.003 0.000 0.196 307 D C 1.820 178.300 176.300 0.299 0.000 0.986 307 D CA 1.128 55.355 54.000 0.379 0.000 0.829 307 D CB -0.473 40.514 40.800 0.310 0.000 0.983 307 D HN 0.499 nan 8.370 nan 0.000 0.453 308 N N 0.336 119.173 118.700 0.229 0.000 2.049 308 N HA -0.169 4.570 4.740 -0.003 0.000 0.198 308 N C 1.695 177.341 175.510 0.227 0.000 1.030 308 N CA 1.169 54.335 53.050 0.193 0.000 0.870 308 N CB -0.268 38.327 38.487 0.179 0.000 1.045 308 N HN 0.144 nan 8.380 nan 0.000 0.434 309 M N 0.398 120.153 119.600 0.259 0.000 2.132 309 M HA -0.020 4.458 4.480 -0.003 0.000 0.263 309 M C 1.598 178.140 176.300 0.404 0.000 1.065 309 M CA 1.068 56.548 55.300 0.300 0.000 1.122 309 M CB -1.419 31.183 32.600 0.004 0.000 1.365 309 M HN 0.248 nan 8.290 nan 0.000 0.411 310 N N -0.150 118.788 118.700 0.396 0.000 2.289 310 N HA -0.173 4.566 4.740 -0.003 0.000 0.184 310 N C 1.599 177.254 175.510 0.242 0.000 1.016 310 N CA 0.762 54.085 53.050 0.454 0.000 0.872 310 N CB 0.066 38.957 38.487 0.673 0.000 0.973 310 N HN 0.427 nan 8.380 nan 0.000 0.433 311 Q N 0.371 120.265 119.800 0.156 0.000 2.172 311 Q HA 0.001 4.340 4.340 -0.003 0.000 0.200 311 Q C 1.901 177.902 176.000 0.002 0.000 0.964 311 Q CA 0.818 56.636 55.803 0.025 0.000 0.855 311 Q CB 0.162 28.921 28.738 0.036 0.000 0.918 311 Q HN 0.564 nan 8.270 nan 0.000 0.444 312 I N -1.495 119.079 120.570 0.006 0.000 2.810 312 I HA -0.106 4.062 4.170 -0.003 0.000 0.262 312 I C 0.850 176.818 176.117 -0.248 0.000 1.131 312 I CA 0.614 61.789 61.300 -0.208 0.000 1.453 312 I CB 0.066 37.783 38.000 -0.472 0.000 1.161 312 I HN 0.009 nan 8.210 nan 0.000 0.444 313 Y N 1.063 121.470 120.300 0.178 0.000 2.625 313 Y HA 0.376 4.924 4.550 -0.003 0.000 0.285 313 Y C 1.515 177.531 175.900 0.193 0.000 1.168 313 Y CA 0.331 58.553 58.100 0.203 0.000 1.250 313 Y CB 0.420 39.079 38.460 0.332 0.000 1.130 313 Y HN 0.292 nan 8.280 nan 0.000 0.526 314 G N -0.613 108.337 108.800 0.250 0.000 2.284 314 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.216 314 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.216 314 G C 1.000 176.048 174.900 0.245 0.000 1.009 314 G CA 0.264 45.499 45.100 0.224 0.000 0.625 314 G HN 0.331 nan 8.290 nan 0.000 0.501 315 F N 2.014 122.052 119.950 0.146 0.000 2.146 315 F HA 0.148 4.674 4.527 -0.003 0.000 0.298 315 F C 2.344 178.165 175.800 0.034 0.000 1.096 315 F CA 2.394 60.458 58.000 0.107 0.000 1.275 315 F CB -0.144 38.974 39.000 0.195 0.000 1.008 315 F HN 0.396 nan 8.300 nan 0.000 0.480 316 E N -0.245 119.862 120.200 -0.156 0.000 2.058 316 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 316 E C 2.467 178.828 176.600 -0.398 0.000 0.997 316 E CA 1.308 57.346 56.400 -0.604 0.000 0.801 316 E CB -0.813 28.428 29.700 -0.765 0.000 0.746 316 E HN 0.475 nan 8.360 nan 0.000 0.450 317 G N 0.723 109.404 108.800 -0.199 0.000 2.432 317 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.219 317 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.219 317 G C 1.418 176.232 174.900 -0.142 0.000 1.135 317 G CA 0.894 45.934 45.100 -0.100 0.000 0.767 317 G HN 0.410 nan 8.290 nan 0.000 0.550 318 E N -0.133 119.916 120.200 -0.252 0.000 2.028 318 E HA -0.083 4.265 4.350 -0.003 0.000 0.190 318 E C 2.657 178.958 176.600 -0.499 0.000 0.984 318 E CA 0.977 57.007 56.400 -0.616 0.000 0.800 318 E CB -0.073 29.329 29.700 -0.496 0.000 0.758 318 E HN 0.210 nan 8.360 nan 0.000 0.448 319 V N 1.512 121.153 119.914 -0.454 0.000 2.392 319 V HA -0.262 3.856 4.120 -0.003 0.000 0.249 319 V C 2.199 178.263 176.094 -0.051 0.000 1.059 319 V CA 2.008 64.181 62.300 -0.211 0.000 1.051 319 V CB -0.416 31.251 31.823 -0.259 0.000 0.658 319 V HN 0.235 nan 8.190 nan 0.000 0.455 320 K N 0.069 120.398 120.400 -0.118 0.000 2.148 320 K HA -0.022 4.296 4.320 -0.003 0.000 0.204 320 K C 2.268 178.823 176.600 -0.075 0.000 1.050 320 K CA 1.223 57.477 56.287 -0.056 0.000 0.942 320 K CB -0.303 32.153 32.500 -0.074 0.000 0.724 320 K HN 0.487 nan 8.250 nan 0.000 0.446 321 A N 1.800 124.534 122.820 -0.143 0.000 1.897 321 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 321 A C 1.742 179.218 177.584 -0.180 0.000 1.181 321 A CA 1.371 53.329 52.037 -0.131 0.000 0.620 321 A CB -0.091 18.829 19.000 -0.133 0.000 0.821 321 A HN 0.162 nan 8.150 nan 0.000 0.443 322 K N -2.728 117.501 120.400 -0.286 0.000 2.323 322 K HA 0.190 4.509 4.320 -0.003 0.000 0.197 322 K C 0.356 176.536 176.600 -0.700 0.000 1.043 322 K CA 0.604 56.607 56.287 -0.473 0.000 0.997 322 K CB 0.148 32.314 32.500 -0.556 0.000 0.807 322 K HN 0.590 nan 8.250 nan 0.000 0.497 323 Y N -0.122 120.162 120.300 -0.027 0.000 2.380 323 Y HA 0.170 4.718 4.550 -0.003 0.000 0.135 323 Y C 0.715 176.612 175.900 -0.005 0.000 1.656 323 Y CA -0.523 57.575 58.100 -0.002 0.000 1.574 323 Y CB 0.213 38.700 38.460 0.045 0.000 1.137 323 Y HN -0.143 nan 8.280 nan 0.000 0.310 324 T N -2.480 112.213 114.554 0.231 0.000 2.787 324 T HA 0.654 5.002 4.350 -0.003 0.000 0.297 324 T C 0.557 175.338 174.700 0.135 0.000 1.221 324 T CA -0.289 61.885 62.100 0.124 0.000 1.006 324 T CB 1.429 70.351 68.868 0.090 0.000 1.328 324 T HN 0.520 nan 8.240 nan 0.000 0.509 325 A N -0.079 122.803 122.820 0.104 0.000 1.930 325 A HA -0.035 4.283 4.320 -0.003 0.000 0.217 325 A C 2.299 179.981 177.584 0.163 0.000 1.175 325 A CA 2.047 54.168 52.037 0.140 0.000 0.627 325 A CB -1.198 17.860 19.000 0.095 0.000 0.815 325 A HN 0.926 nan 8.150 nan 0.000 0.443 326 Q N -1.477 118.384 119.800 0.102 0.000 2.135 326 Q HA -0.214 4.125 4.340 -0.003 0.000 0.204 326 Q C 1.957 177.995 176.000 0.064 0.000 0.981 326 Q CA 2.107 57.952 55.803 0.071 0.000 0.856 326 Q CB -0.238 28.521 28.738 0.034 0.000 0.902 326 Q HN 0.591 nan 8.270 nan 0.000 0.425 327 M N -1.025 118.627 119.600 0.087 0.000 2.132 327 M HA -0.128 4.351 4.480 -0.003 0.000 0.263 327 M C 1.655 178.047 176.300 0.154 0.000 1.065 327 M CA 1.445 56.774 55.300 0.048 0.000 1.122 327 M CB -0.506 32.124 32.600 0.051 0.000 1.365 327 M HN 0.397 nan 8.290 nan 0.000 0.411 328 Y N 1.093 121.480 120.300 0.145 0.000 2.165 328 Y HA -0.242 4.306 4.550 -0.003 0.000 0.286 328 Y C 1.921 177.910 175.900 0.149 0.000 1.155 328 Y CA 2.089 60.288 58.100 0.165 0.000 1.164 328 Y CB -0.299 38.188 38.460 0.045 0.000 0.978 328 Y HN 0.294 nan 8.280 nan 0.000 0.513 329 E N 0.078 120.259 120.200 -0.032 0.000 2.110 329 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 329 E C 2.197 178.706 176.600 -0.150 0.000 0.988 329 E CA 1.147 57.483 56.400 -0.107 0.000 0.804 329 E CB -0.850 28.865 29.700 0.025 0.000 0.745 329 E HN 0.487 nan 8.360 nan 0.000 0.458 330 L N 0.074 121.222 121.223 -0.125 0.000 2.027 330 L HA -0.088 4.250 4.340 -0.003 0.000 0.206 330 L C 2.139 178.863 176.870 -0.243 0.000 1.074 330 L CA 1.429 56.165 54.840 -0.174 0.000 0.745 330 L CB -0.741 41.194 42.059 -0.207 0.000 0.898 330 L HN -0.080 nan 8.230 nan 0.000 0.433 331 F N -0.394 119.386 119.950 -0.282 0.000 2.091 331 F HA -0.272 4.253 4.527 -0.003 0.000 0.299 331 F C 3.035 178.419 175.800 -0.694 0.000 1.103 331 F CA 1.941 59.675 58.000 -0.444 0.000 1.228 331 F CB -1.253 37.545 39.000 -0.337 0.000 0.984 331 F HN 0.220 nan 8.300 nan 0.000 0.477 332 S N -0.319 115.145 115.700 -0.393 0.000 2.359 332 S HA -0.238 4.231 4.470 -0.003 0.000 0.224 332 S C 1.993 176.558 174.600 -0.058 0.000 1.035 332 S CA 1.862 59.913 58.200 -0.248 0.000 1.018 332 S CB -0.380 62.631 63.200 -0.315 0.000 0.876 332 S HN 0.512 nan 8.310 nan 0.000 0.448 333 E N 0.000 120.162 120.200 -0.064 0.000 2.110 333 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 333 E C 2.170 178.840 176.600 0.118 0.000 0.988 333 E CA 1.440 57.858 56.400 0.029 0.000 0.804 333 E CB -0.223 29.492 29.700 0.025 0.000 0.745 333 E HN 0.426 nan 8.360 nan 0.000 0.458 334 V N 1.018 120.961 119.914 0.048 0.000 2.358 334 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 334 V C 2.005 178.313 176.094 0.356 0.000 1.047 334 V CA 1.423 63.798 62.300 0.125 0.000 1.035 334 V CB -0.552 31.219 31.823 -0.087 0.000 0.658 334 V HN 0.175 nan 8.190 nan 0.000 0.452 335 F N 0.992 121.111 119.950 0.282 0.000 2.154 335 F HA -0.160 4.365 4.527 -0.003 0.000 0.301 335 F C 2.456 178.353 175.800 0.161 0.000 1.087 335 F CA 1.139 59.306 58.000 0.278 0.000 1.274 335 F CB -1.060 38.088 39.000 0.248 0.000 1.009 335 F HN 0.317 nan 8.300 nan 0.000 0.485 336 E N -1.933 118.419 120.200 0.254 0.000 2.265 336 E HA -0.239 4.110 4.350 -0.003 0.000 0.196 336 E C 1.644 178.143 176.600 -0.169 0.000 0.996 336 E CA 1.153 57.541 56.400 -0.020 0.000 0.832 336 E CB -0.379 29.213 29.700 -0.180 0.000 0.756 336 E HN 0.530 nan 8.360 nan 0.000 0.491 337 W N 0.691 122.079 121.300 0.147 0.000 3.290 337 W HA 0.202 4.860 4.660 -0.003 0.000 0.287 337 W C 0.139 176.740 176.519 0.136 0.000 1.288 337 W CA -0.660 56.750 57.345 0.109 0.000 1.725 337 W CB 0.304 29.799 29.460 0.058 0.000 1.103 337 W HN -0.114 nan 8.180 nan 0.000 0.670 338 L N 3.226 124.657 121.223 0.347 0.000 2.499 338 L HA 0.064 4.402 4.340 -0.003 0.000 0.273 338 L C -1.678 175.330 176.870 0.231 0.000 1.195 338 L CA -1.669 53.356 54.840 0.308 0.000 0.882 338 L CB -0.055 42.193 42.059 0.315 0.000 1.133 338 L HN -0.398 nan 8.230 nan 0.000 0.483 339 P HA 0.019 nan 4.420 nan 0.000 0.271 339 P C 0.403 177.783 177.300 0.133 0.000 1.233 339 P CA -0.088 63.115 63.100 0.173 0.000 0.789 339 P CB 0.597 32.397 31.700 0.167 0.000 0.951 340 L N -0.444 120.842 121.223 0.105 0.000 2.463 340 L HA 0.400 4.739 4.340 -0.003 0.000 0.219 340 L C 1.000 177.911 176.870 0.069 0.000 1.088 340 L CA 0.428 55.314 54.840 0.078 0.000 0.849 340 L CB -0.127 41.978 42.059 0.076 0.000 1.012 340 L HN 0.389 nan 8.230 nan 0.000 0.468 341 A N -0.242 122.623 122.820 0.077 0.000 2.610 341 A HA 0.648 4.966 4.320 -0.003 0.000 0.291 341 A C -1.571 176.042 177.584 0.047 0.000 1.086 341 A CA -0.384 51.688 52.037 0.058 0.000 0.677 341 A CB 1.749 20.791 19.000 0.069 0.000 1.278 341 A HN 0.020 nan 8.150 nan 0.000 0.414 342 Q N -0.208 119.602 119.800 0.018 0.000 2.305 342 Q HA 0.568 4.907 4.340 -0.003 0.000 0.271 342 Q C -1.689 174.289 176.000 -0.036 0.000 1.046 342 Q CA -0.480 55.309 55.803 -0.023 0.000 0.798 342 Q CB 2.252 30.952 28.738 -0.064 0.000 1.286 342 Q HN 1.065 nan 8.270 nan 0.000 0.435 343 C N 5.818 125.093 119.300 -0.043 0.000 2.345 343 C HA 0.637 5.095 4.460 -0.003 0.000 0.323 343 C C -0.791 174.157 174.990 -0.071 0.000 1.276 343 C CA -0.620 58.371 59.018 -0.046 0.000 1.543 343 C CB 0.037 27.768 27.740 -0.015 0.000 2.211 343 C HN 0.740 nan 8.230 nan 0.000 0.493 344 I N 7.020 127.538 120.570 -0.088 0.000 2.315 344 I HA 0.327 4.495 4.170 -0.003 0.000 0.291 344 I C 0.631 176.709 176.117 -0.064 0.000 1.006 344 I CA 0.246 61.496 61.300 -0.085 0.000 1.265 344 I CB 0.400 38.343 38.000 -0.094 0.000 1.387 344 I HN 0.804 nan 8.210 nan 0.000 0.475 345 N N 4.595 123.267 118.700 -0.046 0.000 2.714 345 N HA -0.201 4.537 4.740 -0.003 0.000 0.250 345 N C 1.141 176.635 175.510 -0.028 0.000 1.117 345 N CA 1.313 54.345 53.050 -0.031 0.000 0.719 345 N CB -1.343 37.130 38.487 -0.024 0.000 1.081 345 N HN 1.086 nan 8.380 nan 0.000 0.557 346 G N -1.328 107.453 108.800 -0.032 0.000 2.233 346 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.270 346 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.270 346 G C 0.980 175.863 174.900 -0.030 0.000 1.011 346 G CA 1.253 46.336 45.100 -0.028 0.000 0.762 346 G HN 0.456 nan 8.290 nan 0.000 0.511 347 K N -1.563 118.811 120.400 -0.044 0.000 2.504 347 K HA 0.294 4.613 4.320 -0.003 0.000 0.203 347 K C 0.613 177.142 176.600 -0.117 0.000 1.350 347 K CA 0.544 56.804 56.287 -0.046 0.000 0.953 347 K CB 1.031 33.520 32.500 -0.017 0.000 1.243 347 K HN 0.325 nan 8.250 nan 0.000 0.534 348 V N 3.135 122.938 119.914 -0.185 0.000 2.384 348 V HA 0.353 4.471 4.120 -0.003 0.000 0.287 348 V C -0.683 175.286 176.094 -0.208 0.000 1.020 348 V CA -0.985 61.095 62.300 -0.367 0.000 0.850 348 V CB 1.632 33.160 31.823 -0.491 0.000 0.987 348 V HN 0.025 nan 8.190 nan 0.000 0.436 349 L N 6.843 127.975 121.223 -0.151 0.000 2.317 349 L HA 0.691 5.029 4.340 -0.003 0.000 0.281 349 L C -0.576 176.261 176.870 -0.056 0.000 1.024 349 L CA 0.104 54.918 54.840 -0.042 0.000 0.810 349 L CB 1.264 43.372 42.059 0.081 0.000 1.240 349 L HN 0.536 nan 8.230 nan 0.000 0.427 350 I N 6.982 127.530 120.570 -0.036 0.000 2.466 350 I HA 0.534 4.702 4.170 -0.003 0.000 0.289 350 I C -0.383 175.729 176.117 -0.008 0.000 1.026 350 I CA -0.564 60.721 61.300 -0.024 0.000 1.078 350 I CB 1.760 39.746 38.000 -0.023 0.000 1.249 350 I HN 0.643 nan 8.210 nan 0.000 0.429 351 M N 3.770 123.359 119.600 -0.019 0.000 2.644 351 M HA 0.367 4.846 4.480 -0.003 0.000 0.273 351 M C -0.178 176.105 176.300 -0.029 0.000 1.253 351 M CA -0.548 54.738 55.300 -0.023 0.000 0.852 351 M CB 1.710 34.264 32.600 -0.076 0.000 1.708 351 M HN 0.609 nan 8.290 nan 0.000 0.471 352 H N 1.421 120.415 119.070 -0.127 0.000 2.299 352 H HA 0.223 4.778 4.556 -0.003 0.000 0.302 352 H C 1.425 176.638 175.328 -0.193 0.000 1.078 352 H CA 3.354 59.303 56.048 -0.166 0.000 1.323 352 H CB 0.108 29.714 29.762 -0.260 0.000 1.381 352 H HN 0.866 nan 8.280 nan 0.000 0.498 353 G N -1.777 106.822 108.800 -0.335 0.000 2.724 353 G HA2 0.448 4.406 3.960 -0.003 0.000 0.217 353 G HA3 0.448 4.406 3.960 -0.003 0.000 0.217 353 G C 0.559 175.382 174.900 -0.128 0.000 1.251 353 G CA 0.450 45.303 45.100 -0.413 0.000 0.867 353 G HN 0.807 nan 8.290 nan 0.000 0.590 354 G N -1.218 107.468 108.800 -0.191 0.000 2.512 354 G HA2 0.327 4.285 3.960 -0.003 0.000 0.181 354 G HA3 0.327 4.285 3.960 -0.003 0.000 0.181 354 G C -0.733 173.709 174.900 -0.763 0.000 1.173 354 G CA -0.421 44.525 45.100 -0.257 0.000 0.988 354 G HN 0.335 nan 8.290 nan 0.000 0.485 355 L N -0.461 119.964 121.223 -1.329 0.000 2.855 355 L HA 0.695 5.034 4.340 -0.003 0.000 0.204 355 L C -0.109 176.014 176.870 -1.245 0.000 1.206 355 L CA -0.683 53.208 54.840 -1.581 0.000 0.942 355 L CB 0.320 41.461 42.059 -1.530 0.000 1.832 355 L HN 0.380 nan 8.230 nan 0.000 0.522 356 F N -1.629 118.042 119.950 -0.464 0.000 2.523 356 F HA 0.203 4.728 4.527 -0.003 0.000 0.329 356 F C 1.169 176.923 175.800 -0.077 0.000 1.061 356 F CA -0.603 57.282 58.000 -0.191 0.000 0.967 356 F CB 1.508 40.430 39.000 -0.129 0.000 1.218 356 F HN 0.372 nan 8.300 nan 0.000 0.480 357 S N -1.287 114.521 115.700 0.180 0.000 2.561 357 S HA 0.106 4.575 4.470 -0.003 0.000 0.225 357 S C -0.178 174.493 174.600 0.120 0.000 0.977 357 S CA 0.090 58.368 58.200 0.130 0.000 0.926 357 S CB -0.828 62.436 63.200 0.107 0.000 0.769 357 S HN 0.640 nan 8.310 nan 0.000 0.533 358 E N 0.944 121.228 120.200 0.139 0.000 2.317 358 E HA 0.562 4.910 4.350 -0.003 0.000 0.270 358 E C -1.537 175.124 176.600 0.103 0.000 0.885 358 E CA -0.944 55.512 56.400 0.093 0.000 0.760 358 E CB 0.680 30.413 29.700 0.055 0.000 1.227 358 E HN -0.057 nan 8.360 nan 0.000 0.434 359 D N 0.516 120.965 120.400 0.082 0.000 2.344 359 D HA 0.408 5.047 4.640 -0.003 0.000 0.244 359 D C 1.154 177.486 176.300 0.054 0.000 1.134 359 D CA 1.038 55.092 54.000 0.090 0.000 0.930 359 D CB 1.225 42.069 40.800 0.073 0.000 1.175 359 D HN 0.717 nan 8.370 nan 0.000 0.437 360 G N -0.378 108.459 108.800 0.062 0.000 2.176 360 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.232 360 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.232 360 G C 0.268 175.147 174.900 -0.034 0.000 0.986 360 G CA 0.082 45.186 45.100 0.008 0.000 0.643 360 G HN 0.474 nan 8.290 nan 0.000 0.522 361 V N 2.365 122.254 119.914 -0.042 0.000 2.655 361 V HA 0.505 4.623 4.120 -0.003 0.000 0.300 361 V C 1.207 177.270 176.094 -0.052 0.000 1.044 361 V CA 0.862 63.059 62.300 -0.172 0.000 1.095 361 V CB 0.989 32.390 31.823 -0.702 0.000 0.952 361 V HN 0.823 nan 8.190 nan 0.000 0.485 362 T N 2.054 116.548 114.554 -0.100 0.000 2.949 362 T HA 0.583 4.931 4.350 -0.003 0.000 0.287 362 T C 0.969 175.649 174.700 -0.033 0.000 1.034 362 T CA -0.867 61.166 62.100 -0.111 0.000 1.018 362 T CB 1.318 70.125 68.868 -0.101 0.000 1.135 362 T HN 0.253 nan 8.240 nan 0.000 0.532 363 L N 0.066 121.263 121.223 -0.042 0.000 2.079 363 L HA -0.061 4.278 4.340 -0.003 0.000 0.210 363 L C 2.461 179.341 176.870 0.016 0.000 1.081 363 L CA 1.679 56.535 54.840 0.027 0.000 0.752 363 L CB -0.640 41.421 42.059 0.003 0.000 0.896 363 L HN 0.787 nan 8.230 nan 0.000 0.433 364 D N 0.003 120.394 120.400 -0.014 0.000 2.144 364 D HA -0.194 4.444 4.640 -0.003 0.000 0.199 364 D C 1.760 178.055 176.300 -0.007 0.000 0.984 364 D CA 1.088 55.082 54.000 -0.009 0.000 0.834 364 D CB 0.090 40.879 40.800 -0.019 0.000 0.955 364 D HN 0.221 nan 8.370 nan 0.000 0.465 365 D N -0.098 120.285 120.400 -0.028 0.000 2.123 365 D HA -0.144 4.495 4.640 -0.003 0.000 0.196 365 D C 2.253 178.545 176.300 -0.014 0.000 0.992 365 D CA 0.673 54.648 54.000 -0.041 0.000 0.833 365 D CB -0.229 40.510 40.800 -0.101 0.000 0.954 365 D HN 0.394 nan 8.370 nan 0.000 0.455 366 I N 0.479 121.060 120.570 0.017 0.000 2.179 366 I HA -0.236 3.932 4.170 -0.003 0.000 0.242 366 I C 2.624 178.780 176.117 0.065 0.000 1.088 366 I CA 0.848 62.192 61.300 0.073 0.000 1.357 366 I CB -0.233 37.853 38.000 0.144 0.000 1.051 366 I HN -0.104 nan 8.210 nan 0.000 0.409 367 R N 1.491 122.023 120.500 0.052 0.000 2.127 367 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 367 R C 1.906 178.235 176.300 0.048 0.000 1.134 367 R CA 1.385 57.515 56.100 0.051 0.000 0.975 367 R CB 0.041 30.363 30.300 0.038 0.000 0.865 367 R HN 0.297 nan 8.270 nan 0.000 0.447 368 K N -0.233 120.188 120.400 0.035 0.000 2.444 368 K HA 0.120 4.438 4.320 -0.003 0.000 0.193 368 K C 0.083 176.703 176.600 0.034 0.000 1.024 368 K CA -0.082 56.224 56.287 0.031 0.000 1.077 368 K CB 0.319 32.829 32.500 0.016 0.000 0.833 368 K HN 0.169 nan 8.250 nan 0.000 0.517 369 I N 2.387 122.981 120.570 0.039 0.000 2.683 369 I HA -0.101 4.067 4.170 -0.003 0.000 0.286 369 I C 0.563 176.701 176.117 0.034 0.000 1.175 369 I CA 0.298 61.621 61.300 0.038 0.000 1.429 369 I CB 0.364 38.395 38.000 0.053 0.000 1.371 369 I HN 0.122 nan 8.210 nan 0.000 0.569 370 E N 6.826 127.037 120.200 0.018 0.000 1.941 370 E HA 0.066 4.415 4.350 -0.003 0.000 0.275 370 E C 1.057 177.630 176.600 -0.046 0.000 1.113 370 E CA -0.359 56.040 56.400 -0.002 0.000 0.878 370 E CB 0.430 30.129 29.700 -0.002 0.000 1.070 370 E HN 0.522 nan 8.360 nan 0.000 0.399 371 R N 3.063 123.520 120.500 -0.072 0.000 2.280 371 R HA 0.020 4.359 4.340 -0.003 0.000 0.195 371 R C 0.020 176.180 176.300 -0.232 0.000 0.935 371 R CA -0.002 56.043 56.100 -0.092 0.000 1.033 371 R CB -0.147 30.139 30.300 -0.023 0.000 0.964 371 R HN 0.220 nan 8.270 nan 0.000 0.489 372 N N 2.936 121.365 118.700 -0.451 0.000 2.819 372 N HA -0.005 4.733 4.740 -0.003 0.000 0.284 372 N C -0.766 174.519 175.510 -0.375 0.000 1.196 372 N CA -0.153 52.453 53.050 -0.739 0.000 1.114 372 N CB 0.137 37.737 38.487 -1.480 0.000 1.437 372 N HN 0.499 nan 8.380 nan 0.000 0.518 373 R N -1.282 119.087 120.500 -0.217 0.000 2.774 373 R HA 0.215 4.554 4.340 -0.003 0.000 0.279 373 R C -1.418 174.868 176.300 -0.023 0.000 1.022 373 R CA -0.934 55.110 56.100 -0.094 0.000 0.855 373 R CB 0.412 30.673 30.300 -0.065 0.000 1.279 373 R HN -0.070 nan 8.270 nan 0.000 0.485 374 Q N 1.505 121.318 119.800 0.022 0.000 2.327 374 Q HA 0.335 4.673 4.340 -0.003 0.000 0.254 374 Q C -2.045 173.992 176.000 0.062 0.000 0.952 374 Q CA -1.734 54.109 55.803 0.066 0.000 0.884 374 Q CB 0.890 29.679 28.738 0.084 0.000 1.224 374 Q HN 0.408 nan 8.270 nan 0.000 0.422 375 P HA 0.146 nan 4.420 nan 0.000 0.272 375 P C -2.327 175.016 177.300 0.072 0.000 1.230 375 P CA -0.997 62.157 63.100 0.091 0.000 0.788 375 P CB -0.272 31.521 31.700 0.154 0.000 0.949 376 P HA 0.125 nan 4.420 nan 0.000 0.274 376 P C 0.095 177.404 177.300 0.015 0.000 1.256 376 P CA -0.057 63.063 63.100 0.033 0.000 0.795 376 P CB 0.669 32.388 31.700 0.032 0.000 1.038 377 D N -1.377 119.016 120.400 -0.011 0.000 2.347 377 D HA -0.001 4.638 4.640 -0.003 0.000 0.215 377 D C 0.907 177.178 176.300 -0.050 0.000 0.976 377 D CA 1.026 54.995 54.000 -0.053 0.000 0.884 377 D CB 0.104 40.877 40.800 -0.045 0.000 0.915 377 D HN 0.447 nan 8.370 nan 0.000 0.526 378 S N -1.582 114.113 115.700 -0.007 0.000 2.588 378 S HA 0.634 5.102 4.470 -0.003 0.000 0.269 378 S C -0.043 174.583 174.600 0.043 0.000 1.157 378 S CA 0.028 58.235 58.200 0.012 0.000 0.824 378 S CB 2.176 65.381 63.200 0.009 0.000 1.126 378 S HN 0.365 nan 8.310 nan 0.000 0.464 379 G N 1.579 110.419 108.800 0.067 0.000 2.592 379 G HA2 0.047 4.006 3.960 -0.003 0.000 0.684 379 G HA3 0.047 4.006 3.960 -0.003 0.000 0.684 379 G C -2.667 172.323 174.900 0.150 0.000 1.291 379 G CA -0.164 44.987 45.100 0.086 0.000 0.891 379 G HN 0.666 nan 8.290 nan 0.000 0.544 380 P HA -0.068 nan 4.420 nan 0.000 0.217 380 P C 2.168 179.648 177.300 0.300 0.000 1.150 380 P CA 2.018 65.313 63.100 0.325 0.000 0.832 380 P CB 0.010 31.771 31.700 0.101 0.000 0.787 381 M N -1.199 118.505 119.600 0.173 0.000 2.132 381 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 381 M C 2.180 178.567 176.300 0.146 0.000 1.065 381 M CA 1.728 57.111 55.300 0.139 0.000 1.122 381 M CB -0.870 31.786 32.600 0.093 0.000 1.365 381 M HN 0.002 nan 8.290 nan 0.000 0.411 382 C N 1.381 120.772 119.300 0.153 0.000 2.413 382 C HA -0.195 4.263 4.460 -0.003 0.000 0.277 382 C C 2.203 177.324 174.990 0.218 0.000 1.228 382 C CA 1.864 61.000 59.018 0.196 0.000 1.731 382 C CB -1.199 26.602 27.740 0.102 0.000 2.042 382 C HN 0.616 nan 8.230 nan 0.000 0.468 383 D N 0.439 120.921 120.400 0.136 0.000 2.123 383 D HA -0.106 4.533 4.640 -0.003 0.000 0.196 383 D C 2.103 178.335 176.300 -0.113 0.000 0.992 383 D CA 1.223 55.239 54.000 0.026 0.000 0.833 383 D CB -0.566 40.211 40.800 -0.039 0.000 0.954 383 D HN 0.532 nan 8.370 nan 0.000 0.455 384 L N 0.118 121.272 121.223 -0.115 0.000 2.191 384 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 384 L C 2.228 179.017 176.870 -0.135 0.000 1.103 384 L CA 0.663 55.392 54.840 -0.184 0.000 0.769 384 L CB -0.065 41.973 42.059 -0.035 0.000 0.908 384 L HN 0.044 nan 8.230 nan 0.000 0.438 385 L N -3.453 117.729 121.223 -0.068 0.000 2.513 385 L HA -0.023 4.315 4.340 -0.003 0.000 0.222 385 L C 1.456 178.047 176.870 -0.466 0.000 1.096 385 L CA 0.404 55.123 54.840 -0.202 0.000 0.857 385 L CB 0.006 41.973 42.059 -0.153 0.000 1.026 385 L HN 0.317 nan 8.230 nan 0.000 0.469 386 W N -0.804 120.369 121.300 -0.211 0.000 2.782 386 W HA 0.125 4.783 4.660 -0.003 0.000 0.268 386 W C 1.506 178.064 176.519 0.065 0.000 1.043 386 W CA -0.158 57.122 57.345 -0.109 0.000 1.387 386 W CB 0.472 29.945 29.460 0.023 0.000 0.904 386 W HN -0.105 nan 8.180 nan 0.000 0.625 387 S N 0.987 116.815 115.700 0.214 0.000 2.600 387 S HA 0.310 4.778 4.470 -0.003 0.000 0.265 387 S C -0.328 174.490 174.600 0.363 0.000 1.325 387 S CA -0.182 58.187 58.200 0.281 0.000 1.002 387 S CB 1.254 64.573 63.200 0.198 0.000 0.921 387 S HN -0.025 nan 8.310 nan 0.000 0.554 388 D N 1.421 122.002 120.400 0.301 0.000 2.671 388 D HA 0.481 5.120 4.640 -0.003 0.000 0.232 388 D C -2.780 173.272 176.300 -0.414 0.000 1.114 388 D CA -1.377 52.667 54.000 0.073 0.000 0.858 388 D CB 2.069 42.864 40.800 -0.008 0.000 1.544 388 D HN 0.350 nan 8.370 nan 0.000 0.471 389 P HA 0.094 nan 4.420 nan 0.000 0.274 389 P C -0.931 176.065 177.300 -0.507 0.000 1.231 389 P CA -0.185 62.200 63.100 -1.191 0.000 0.790 389 P CB 0.990 32.123 31.700 -0.944 0.000 0.951 390 Q N 1.967 121.598 119.800 -0.280 0.000 2.451 390 Q HA 0.499 4.838 4.340 -0.003 0.000 0.281 390 Q C -2.427 173.598 176.000 0.042 0.000 1.099 390 Q CA -2.137 53.603 55.803 -0.105 0.000 0.806 390 Q CB 1.840 30.528 28.738 -0.083 0.000 1.419 390 Q HN 0.115 nan 8.270 nan 0.000 0.427 391 P HA -0.157 nan 4.420 nan 0.000 0.222 391 P C -0.124 177.175 177.300 -0.001 0.000 1.153 391 P CA 1.161 64.282 63.100 0.035 0.000 0.798 391 P CB 0.264 31.960 31.700 -0.006 0.000 0.796 392 Q N 0.573 120.361 119.800 -0.020 0.000 2.230 392 Q HA 0.182 4.520 4.340 -0.003 0.000 0.248 392 Q C -0.348 175.629 176.000 -0.038 0.000 0.915 392 Q CA -0.667 55.120 55.803 -0.028 0.000 0.900 392 Q CB 0.570 29.296 28.738 -0.020 0.000 1.229 392 Q HN -0.070 nan 8.270 nan 0.000 0.439 393 N N 0.681 119.359 118.700 -0.038 0.000 2.395 393 N HA 0.372 5.110 4.740 -0.003 0.000 0.246 393 N C 0.518 176.024 175.510 -0.006 0.000 1.246 393 N CA 1.598 54.629 53.050 -0.032 0.000 0.879 393 N CB 0.536 39.010 38.487 -0.022 0.000 1.098 393 N HN 0.924 nan 8.380 nan 0.000 0.444 394 G N 0.737 109.545 108.800 0.012 0.000 2.342 394 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.220 394 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.220 394 G C -1.160 173.779 174.900 0.064 0.000 1.243 394 G CA -0.831 44.289 45.100 0.035 0.000 1.083 394 G HN 0.601 nan 8.290 nan 0.000 0.500 395 R N -0.648 119.892 120.500 0.066 0.000 2.744 395 R HA 0.749 5.087 4.340 -0.003 0.000 0.279 395 R C -0.924 175.411 176.300 0.058 0.000 0.977 395 R CA -0.626 55.526 56.100 0.087 0.000 0.906 395 R CB 2.203 32.566 30.300 0.105 0.000 1.197 395 R HN 0.583 nan 8.270 nan 0.000 0.463 396 S N 1.462 117.197 115.700 0.058 0.000 2.542 396 S HA 0.470 4.939 4.470 -0.003 0.000 0.293 396 S C -0.062 174.565 174.600 0.045 0.000 1.089 396 S CA -0.783 57.440 58.200 0.039 0.000 0.961 396 S CB 1.408 64.620 63.200 0.021 0.000 1.062 396 S HN 0.397 nan 8.310 nan 0.000 0.483 397 I N 2.390 122.980 120.570 0.032 0.000 2.752 397 I HA -0.022 4.146 4.170 -0.003 0.000 0.289 397 I C 0.992 177.126 176.117 0.028 0.000 1.197 397 I CA 0.301 61.618 61.300 0.028 0.000 1.432 397 I CB 0.458 38.467 38.000 0.016 0.000 1.359 397 I HN 0.526 nan 8.210 nan 0.000 0.571 398 S N 5.255 120.977 115.700 0.036 0.000 2.533 398 S HA 0.077 4.545 4.470 -0.003 0.000 0.282 398 S C 1.132 175.747 174.600 0.026 0.000 1.304 398 S CA -0.450 57.776 58.200 0.043 0.000 1.063 398 S CB 0.547 63.791 63.200 0.074 0.000 0.881 398 S HN 0.586 nan 8.310 nan 0.000 0.493 399 K N 3.278 123.692 120.400 0.023 0.000 2.360 399 K HA -0.021 4.298 4.320 -0.003 0.000 0.201 399 K C 1.958 178.574 176.600 0.027 0.000 1.046 399 K CA 1.002 57.298 56.287 0.016 0.000 0.945 399 K CB -0.011 32.492 32.500 0.005 0.000 0.750 399 K HN 0.564 nan 8.250 nan 0.000 0.464 400 R N -0.503 120.027 120.500 0.049 0.000 2.236 400 R HA -0.005 4.333 4.340 -0.003 0.000 0.208 400 R C 1.195 177.491 176.300 -0.007 0.000 1.036 400 R CA 0.759 56.902 56.100 0.071 0.000 1.001 400 R CB 0.096 30.506 30.300 0.183 0.000 0.896 400 R HN 0.382 nan 8.270 nan 0.000 0.464 401 G N 0.787 109.568 108.800 -0.031 0.000 2.157 401 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.248 401 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.248 401 G C -0.189 174.623 174.900 -0.147 0.000 0.979 401 G CA 0.195 45.251 45.100 -0.073 0.000 0.650 401 G HN 0.324 nan 8.290 nan 0.000 0.529 402 V N -1.423 118.384 119.914 -0.179 0.000 2.969 402 V HA 0.813 4.931 4.120 -0.003 0.000 0.304 402 V C 0.573 176.600 176.094 -0.112 0.000 1.192 402 V CA 1.128 63.265 62.300 -0.272 0.000 0.962 402 V CB 1.415 32.815 31.823 -0.706 0.000 1.045 402 V HN 2.244 nan 8.190 nan 0.000 0.428 403 S N 2.887 118.553 115.700 -0.057 0.000 3.387 403 S HA -0.185 4.283 4.470 -0.003 0.000 0.633 403 S C 0.066 174.711 174.600 0.076 0.000 2.641 403 S CA 1.170 59.400 58.200 0.050 0.000 2.931 403 S CB -1.349 61.937 63.200 0.144 0.000 0.327 403 S HN 2.768 nan 8.310 nan 0.000 1.716 404 C N 0.736 120.111 119.300 0.126 0.000 3.154 404 C HA 0.882 5.340 4.460 -0.003 0.000 0.312 404 C C -0.784 174.314 174.990 0.180 0.000 1.349 404 C CA -0.725 58.372 59.018 0.131 0.000 1.518 404 C CB 1.057 28.875 27.740 0.130 0.000 1.934 404 C HN 0.939 nan 8.230 nan 0.000 0.462 405 Q N 0.830 120.709 119.800 0.131 0.000 2.241 405 Q HA 0.679 5.017 4.340 -0.003 0.000 0.254 405 Q C -1.080 175.003 176.000 0.139 0.000 0.917 405 Q CA -0.121 55.730 55.803 0.080 0.000 0.919 405 Q CB 1.682 30.418 28.738 -0.003 0.000 1.237 405 Q HN 0.717 nan 8.270 nan 0.000 0.434 406 F N -1.045 118.942 119.950 0.062 0.000 2.507 406 F HA 0.807 5.333 4.527 -0.002 0.000 0.325 406 F C 0.213 176.083 175.800 0.117 0.000 1.116 406 F CA -1.135 56.907 58.000 0.071 0.000 0.930 406 F CB 0.787 39.820 39.000 0.055 0.000 1.146 406 F HN 0.509 nan 8.300 nan 0.000 0.447 407 G N 2.017 110.870 108.800 0.088 0.000 2.588 407 G HA2 0.483 4.442 3.960 -0.003 0.000 0.281 407 G HA3 0.483 4.442 3.960 -0.003 0.000 0.281 407 G C -2.128 172.525 174.900 -0.412 0.000 1.236 407 G CA -1.780 43.248 45.100 -0.120 0.000 0.969 407 G HN 0.477 nan 8.290 nan 0.000 0.504 408 P HA -0.057 nan 4.420 nan 0.000 0.221 408 P C 1.080 178.252 177.300 -0.213 0.000 1.150 408 P CA 1.350 63.980 63.100 -0.784 0.000 0.800 408 P CB 0.085 31.521 31.700 -0.440 0.000 0.787 409 D N 0.178 120.510 120.400 -0.114 0.000 2.117 409 D HA -0.128 4.511 4.640 -0.003 0.000 0.197 409 D C 1.860 178.193 176.300 0.055 0.000 0.987 409 D CA 0.978 54.972 54.000 -0.009 0.000 0.829 409 D CB -1.514 39.288 40.800 0.002 0.000 0.961 409 D HN 0.049 nan 8.370 nan 0.000 0.460 410 V N 0.870 120.838 119.914 0.090 0.000 2.295 410 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 410 V C 2.667 178.882 176.094 0.202 0.000 1.049 410 V CA 2.246 64.644 62.300 0.163 0.000 1.024 410 V CB -1.011 30.955 31.823 0.239 0.000 0.648 410 V HN 0.298 nan 8.190 nan 0.000 0.447 411 T N -0.439 114.260 114.554 0.242 0.000 2.708 411 T HA -0.238 4.111 4.350 -0.003 0.000 0.266 411 T C 1.952 176.804 174.700 0.254 0.000 1.037 411 T CA 1.848 64.128 62.100 0.300 0.000 1.146 411 T CB -0.211 68.943 68.868 0.476 0.000 0.865 411 T HN 0.437 nan 8.240 nan 0.000 0.435 412 K N 1.116 121.618 120.400 0.169 0.000 2.032 412 K HA -0.108 4.210 4.320 -0.003 0.000 0.209 412 K C 2.502 179.180 176.600 0.131 0.000 1.048 412 K CA 1.399 57.767 56.287 0.134 0.000 0.927 412 K CB -0.383 32.165 32.500 0.081 0.000 0.712 412 K HN 0.274 nan 8.250 nan 0.000 0.441 413 A N 0.532 123.430 122.820 0.130 0.000 1.908 413 A HA -0.183 4.136 4.320 -0.003 0.000 0.218 413 A C 2.050 179.711 177.584 0.129 0.000 1.181 413 A CA 1.551 53.654 52.037 0.110 0.000 0.627 413 A CB -0.857 18.206 19.000 0.106 0.000 0.818 413 A HN 0.537 nan 8.150 nan 0.000 0.445 414 F N 0.520 120.506 119.950 0.060 0.000 2.113 414 F HA -0.111 4.414 4.527 -0.003 0.000 0.297 414 F C 1.932 177.766 175.800 0.057 0.000 1.103 414 F CA 1.710 59.747 58.000 0.062 0.000 1.248 414 F CB -0.239 38.810 39.000 0.082 0.000 0.999 414 F HN 0.137 nan 8.300 nan 0.000 0.475 415 L N -0.005 121.360 121.223 0.237 0.000 2.042 415 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 415 L C 2.372 179.236 176.870 -0.010 0.000 1.076 415 L CA 1.730 56.641 54.840 0.119 0.000 0.749 415 L CB -0.799 41.373 42.059 0.187 0.000 0.893 415 L HN 0.195 nan 8.230 nan 0.000 0.432 416 E N -0.002 120.202 120.200 0.006 0.000 2.031 416 E HA -0.283 4.065 4.350 -0.003 0.000 0.193 416 E C 2.104 178.662 176.600 -0.070 0.000 0.994 416 E CA 1.405 57.796 56.400 -0.016 0.000 0.800 416 E CB -0.049 29.657 29.700 0.009 0.000 0.752 416 E HN 0.421 nan 8.360 nan 0.000 0.447 417 E N 0.575 120.709 120.200 -0.110 0.000 2.118 417 E HA -0.199 4.149 4.350 -0.003 0.000 0.195 417 E C 1.227 177.707 176.600 -0.199 0.000 0.992 417 E CA 1.125 57.437 56.400 -0.146 0.000 0.804 417 E CB 0.113 29.715 29.700 -0.163 0.000 0.741 417 E HN 0.130 nan 8.360 nan 0.000 0.458 418 N N 0.705 119.228 118.700 -0.295 0.000 2.270 418 N HA -0.033 4.705 4.740 -0.003 0.000 0.198 418 N C -0.344 175.076 175.510 -0.150 0.000 1.117 418 N CA 0.208 53.085 53.050 -0.288 0.000 0.845 418 N CB 0.084 38.254 38.487 -0.528 0.000 0.980 418 N HN 0.296 nan 8.380 nan 0.000 0.486 419 N N 0.656 119.295 118.700 -0.101 0.000 2.721 419 N HA -0.191 4.548 4.740 -0.003 0.000 0.249 419 N C -1.037 174.456 175.510 -0.029 0.000 1.072 419 N CA 0.108 53.129 53.050 -0.049 0.000 0.710 419 N CB -0.911 37.551 38.487 -0.042 0.000 0.993 419 N HN 0.231 nan 8.380 nan 0.000 0.547 420 L N -0.412 120.799 121.223 -0.020 0.000 2.358 420 L HA 0.378 4.716 4.340 -0.003 0.000 0.268 420 L C 1.207 178.115 176.870 0.065 0.000 1.032 420 L CA -0.970 53.880 54.840 0.016 0.000 0.805 420 L CB 0.966 43.049 42.059 0.040 0.000 1.253 420 L HN -0.062 nan 8.230 nan 0.000 0.452 421 D N -0.792 119.658 120.400 0.082 0.000 2.269 421 D HA 0.065 4.703 4.640 -0.003 0.000 0.220 421 D C -0.526 175.964 176.300 0.317 0.000 0.962 421 D CA 1.345 55.454 54.000 0.182 0.000 0.884 421 D CB 0.501 41.440 40.800 0.232 0.000 1.023 421 D HN 0.448 nan 8.370 nan 0.000 0.484 422 Y N -0.816 119.535 120.300 0.086 0.000 2.750 422 Y HA 0.483 5.032 4.550 -0.002 0.000 0.335 422 Y C -1.335 174.630 175.900 0.109 0.000 1.252 422 Y CA -1.853 56.310 58.100 0.106 0.000 1.064 422 Y CB 0.555 39.069 38.460 0.090 0.000 1.321 422 Y HN -0.163 nan 8.280 nan 0.000 0.451 423 I N 0.360 121.060 120.570 0.217 0.000 2.693 423 I HA 0.804 4.972 4.170 -0.003 0.000 0.303 423 I C -1.363 174.863 176.117 0.181 0.000 1.025 423 I CA -1.220 60.127 61.300 0.077 0.000 1.086 423 I CB 2.324 40.371 38.000 0.077 0.000 1.268 423 I HN 0.624 nan 8.210 nan 0.000 0.440 424 I N 4.090 124.704 120.570 0.074 0.000 2.436 424 I HA 0.509 4.677 4.170 -0.003 0.000 0.289 424 I C -0.444 175.711 176.117 0.063 0.000 1.010 424 I CA -0.537 60.841 61.300 0.129 0.000 1.098 424 I CB 1.738 39.803 38.000 0.107 0.000 1.266 424 I HN 0.766 nan 8.210 nan 0.000 0.434 425 R N 3.716 124.257 120.500 0.068 0.000 2.947 425 R HA 0.836 5.174 4.340 -0.003 0.000 0.253 425 R C -0.866 175.438 176.300 0.006 0.000 1.208 425 R CA -0.723 55.381 56.100 0.006 0.000 1.012 425 R CB 0.991 31.283 30.300 -0.013 0.000 1.267 425 R HN 0.391 nan 8.270 nan 0.000 0.473 426 S N -2.276 113.369 115.700 -0.091 0.000 4.341 426 S HA 0.268 4.736 4.470 -0.003 0.000 0.220 426 S C -0.501 174.045 174.600 -0.090 0.000 1.133 426 S CA 0.260 58.435 58.200 -0.040 0.000 1.679 426 S CB -0.186 63.010 63.200 -0.006 0.000 1.237 426 S HN 0.985 nan 8.310 nan 0.000 0.744 427 H N 0.896 119.777 119.070 -0.316 0.000 3.882 427 H HA -0.128 4.426 4.556 -0.003 0.000 0.165 427 H C -0.530 174.727 175.328 -0.119 0.000 0.896 427 H CA 1.617 57.466 56.048 -0.331 0.000 1.243 427 H CB -0.991 28.422 29.762 -0.582 0.000 0.958 427 H HN 0.472 nan 8.280 nan 0.000 0.400 428 E N -0.317 119.796 120.200 -0.145 0.000 2.331 428 E HA 0.476 4.824 4.350 -0.003 0.000 0.275 428 E C -0.859 175.316 176.600 -0.708 0.000 0.895 428 E CA -0.468 55.706 56.400 -0.376 0.000 0.753 428 E CB 3.111 32.625 29.700 -0.309 0.000 1.216 428 E HN 0.101 nan 8.360 nan 0.000 0.434 429 V N 3.204 122.496 119.914 -1.036 0.000 2.555 429 V HA 0.213 4.331 4.120 -0.003 0.000 0.286 429 V C -0.932 174.726 176.094 -0.727 0.000 1.044 429 V CA 0.230 61.652 62.300 -1.463 0.000 1.026 429 V CB 0.427 31.572 31.823 -1.130 0.000 0.981 429 V HN 0.483 nan 8.190 nan 0.000 0.480 430 K N 5.563 125.616 120.400 -0.579 0.000 2.345 430 K HA 0.575 4.894 4.320 -0.003 0.000 0.255 430 K C 0.809 177.258 176.600 -0.251 0.000 0.934 430 K CA 0.046 56.132 56.287 -0.336 0.000 0.801 430 K CB 1.817 34.153 32.500 -0.273 0.000 1.137 430 K HN 0.739 nan 8.250 nan 0.000 0.424 431 A N 2.413 125.097 122.820 -0.227 0.000 1.917 431 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 431 A C 1.168 178.659 177.584 -0.154 0.000 1.182 431 A CA 1.616 53.552 52.037 -0.168 0.000 0.633 431 A CB -0.109 18.798 19.000 -0.156 0.000 0.819 431 A HN 0.662 nan 8.150 nan 0.000 0.448 432 E N -1.550 118.518 120.200 -0.220 0.000 2.463 432 E HA 0.249 4.597 4.350 -0.003 0.000 0.193 432 E C 1.245 177.783 176.600 -0.104 0.000 1.041 432 E CA 0.627 56.908 56.400 -0.198 0.000 0.879 432 E CB -0.057 29.432 29.700 -0.353 0.000 0.997 432 E HN 0.804 nan 8.360 nan 0.000 0.478 433 G N 1.388 110.135 108.800 -0.088 0.000 2.205 433 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.261 433 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.261 433 G C 0.065 175.051 174.900 0.144 0.000 0.980 433 G CA 1.008 46.139 45.100 0.052 0.000 0.632 433 G HN 0.369 nan 8.290 nan 0.000 0.533 434 Y N -1.514 118.677 120.300 -0.181 0.000 2.670 434 Y HA 0.844 5.392 4.550 -0.003 0.000 0.334 434 Y C -0.753 174.963 175.900 -0.307 0.000 1.185 434 Y CA -1.342 56.605 58.100 -0.255 0.000 1.053 434 Y CB 0.912 39.041 38.460 -0.551 0.000 1.298 434 Y HN 0.375 nan 8.280 nan 0.000 0.459 435 E N 0.741 120.792 120.200 -0.249 0.000 2.372 435 E HA 0.689 5.038 4.350 -0.003 0.000 0.279 435 E C -2.330 174.213 176.600 -0.095 0.000 0.946 435 E CA -1.029 55.194 56.400 -0.295 0.000 0.769 435 E CB 2.754 32.306 29.700 -0.247 0.000 1.230 435 E HN 0.668 nan 8.360 nan 0.000 0.442 436 V N 2.707 122.569 119.914 -0.086 0.000 2.349 436 V HA 0.715 4.834 4.120 -0.003 0.000 0.284 436 V C -0.025 176.047 176.094 -0.037 0.000 1.014 436 V CA -0.235 62.068 62.300 0.005 0.000 0.826 436 V CB 0.581 32.448 31.823 0.073 0.000 1.009 436 V HN 0.775 nan 8.190 nan 0.000 0.431 437 A N 2.510 125.292 122.820 -0.063 0.000 2.284 437 A HA 0.779 5.097 4.320 -0.003 0.000 0.317 437 A C 0.500 178.108 177.584 0.039 0.000 1.120 437 A CA -0.554 51.430 52.037 -0.089 0.000 0.900 437 A CB 0.264 19.092 19.000 -0.288 0.000 1.319 437 A HN 1.083 nan 8.150 nan 0.000 0.494 438 H N -1.117 117.953 119.070 -0.000 0.000 2.791 438 H HA -0.199 4.356 4.556 -0.003 0.000 0.302 438 H C 1.239 176.589 175.328 0.038 0.000 1.198 438 H CA 0.811 56.876 56.048 0.029 0.000 1.145 438 H CB -1.525 28.279 29.762 0.069 0.000 1.385 438 H HN 2.087 nan 8.280 nan 0.000 0.409 439 G N -1.098 107.778 108.800 0.127 0.000 2.203 439 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.263 439 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.263 439 G C 1.124 176.061 174.900 0.061 0.000 1.012 439 G CA 1.276 46.420 45.100 0.073 0.000 0.749 439 G HN 1.655 nan 8.290 nan 0.000 0.512 440 G N -1.928 106.910 108.800 0.064 0.000 2.255 440 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.196 440 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.196 440 G C 1.078 176.006 174.900 0.047 0.000 0.998 440 G CA 0.774 45.886 45.100 0.020 0.000 0.656 440 G HN 0.678 nan 8.290 nan 0.000 0.490 441 R N -0.397 120.191 120.500 0.148 0.000 2.246 441 R HA 0.274 4.613 4.340 -0.003 0.000 0.199 441 R C 0.538 177.005 176.300 0.278 0.000 0.984 441 R CA 0.867 57.111 56.100 0.239 0.000 1.015 441 R CB 0.005 30.462 30.300 0.261 0.000 0.930 441 R HN 0.542 nan 8.270 nan 0.000 0.475 442 C N 1.677 121.085 119.300 0.179 0.000 2.455 442 C HA 0.460 4.919 4.460 -0.003 0.000 0.321 442 C C -0.277 174.752 174.990 0.066 0.000 1.102 442 C CA -0.643 58.444 59.018 0.115 0.000 1.413 442 C CB 0.029 27.722 27.740 -0.078 0.000 1.952 442 C HN -0.006 nan 8.230 nan 0.000 0.428 443 V N 5.932 125.952 119.914 0.176 0.000 2.465 443 V HA 0.470 4.588 4.120 -0.003 0.000 0.279 443 V C 0.655 176.839 176.094 0.150 0.000 1.045 443 V CA 0.207 62.626 62.300 0.197 0.000 0.938 443 V CB 1.966 33.991 31.823 0.337 0.000 0.986 443 V HN 0.877 nan 8.190 nan 0.000 0.467 444 T N 4.556 119.175 114.554 0.108 0.000 2.794 444 T HA 0.536 4.884 4.350 -0.003 0.000 0.280 444 T C -0.591 174.213 174.700 0.174 0.000 0.987 444 T CA -0.287 61.864 62.100 0.085 0.000 0.993 444 T CB 1.641 70.501 68.868 -0.013 0.000 0.939 444 T HN 0.481 nan 8.240 nan 0.000 0.449 445 V N 4.748 124.782 119.914 0.200 0.000 2.604 445 V HA 0.827 4.945 4.120 -0.003 0.000 0.305 445 V C -1.787 174.463 176.094 0.259 0.000 1.043 445 V CA -0.952 61.501 62.300 0.255 0.000 0.888 445 V CB 1.538 33.520 31.823 0.265 0.000 0.995 445 V HN 0.841 nan 8.190 nan 0.000 0.429 446 F N 4.303 124.302 119.950 0.082 0.000 2.562 446 F HA 0.579 5.104 4.527 -0.002 0.000 0.319 446 F C 0.425 176.273 175.800 0.079 0.000 1.154 446 F CA -0.067 57.960 58.000 0.046 0.000 0.931 446 F CB 2.606 41.587 39.000 -0.032 0.000 1.198 446 F HN 0.395 nan 8.300 nan 0.000 0.444 447 S N 4.189 119.695 115.700 -0.323 0.000 2.664 447 S HA 0.455 4.923 4.470 -0.003 0.000 0.245 447 S C 0.005 174.581 174.600 -0.040 0.000 1.019 447 S CA 0.049 58.255 58.200 0.009 0.000 0.996 447 S CB 0.434 63.769 63.200 0.225 0.000 0.878 447 S HN 0.665 nan 8.310 nan 0.000 0.493 448 A N 3.755 126.378 122.820 -0.328 0.000 2.511 448 A HA 0.608 4.927 4.320 -0.003 0.000 0.340 448 A C -2.806 174.887 177.584 0.182 0.000 1.396 448 A CA -1.783 50.238 52.037 -0.026 0.000 0.887 448 A CB 0.380 19.378 19.000 -0.003 0.000 1.145 448 A HN 0.124 nan 8.150 nan 0.000 0.497 449 P HA 0.083 nan 4.420 nan 0.000 0.274 449 P C 0.068 177.461 177.300 0.155 0.000 1.231 449 P CA -0.106 63.024 63.100 0.050 0.000 0.790 449 P CB 0.441 32.095 31.700 -0.077 0.000 0.951 450 N N 0.526 119.306 118.700 0.134 0.000 2.689 450 N HA -0.280 4.459 4.740 -0.003 0.000 0.263 450 N C -0.863 174.761 175.510 0.190 0.000 0.987 450 N CA 0.405 53.540 53.050 0.141 0.000 0.782 450 N CB -2.044 36.513 38.487 0.116 0.000 0.903 450 N HN 0.443 nan 8.380 nan 0.000 0.547 451 Y N 1.055 121.435 120.300 0.133 0.000 2.881 451 Y HA -0.013 4.535 4.550 -0.003 0.000 0.335 451 Y C 1.458 177.413 175.900 0.092 0.000 1.263 451 Y CA 0.784 58.978 58.100 0.157 0.000 1.572 451 Y CB -0.032 38.563 38.460 0.225 0.000 1.237 451 Y HN 0.476 nan 8.280 nan 0.000 0.568 452 C N 5.805 124.766 119.300 -0.566 0.000 4.274 452 C HA -0.263 4.195 4.460 -0.003 0.000 0.297 452 C C 0.548 175.445 174.990 -0.155 0.000 1.446 452 C CA 0.740 59.471 59.018 -0.479 0.000 2.016 452 C CB -2.659 24.648 27.740 -0.722 0.000 1.273 452 C HN 1.053 nan 8.230 nan 0.000 0.782 453 D N -1.593 118.797 120.400 -0.018 0.000 2.911 453 D HA -0.207 4.431 4.640 -0.003 0.000 0.227 453 D C 0.905 177.226 176.300 0.035 0.000 1.164 453 D CA 1.797 55.839 54.000 0.070 0.000 0.782 453 D CB -0.743 40.130 40.800 0.121 0.000 1.094 453 D HN 0.852 nan 8.370 nan 0.000 0.425 454 Q N -1.795 118.018 119.800 0.022 0.000 2.536 454 Q HA 0.189 4.527 4.340 -0.003 0.000 0.212 454 Q C 1.996 178.023 176.000 0.044 0.000 0.743 454 Q CA -0.422 55.395 55.803 0.023 0.000 0.929 454 Q CB -0.077 28.663 28.738 0.004 0.000 1.313 454 Q HN 0.098 nan 8.270 nan 0.000 0.524 455 M N 0.346 119.995 119.600 0.082 0.000 2.202 455 M HA -0.022 4.456 4.480 -0.003 0.000 0.262 455 M C 1.357 177.682 176.300 0.042 0.000 1.063 455 M CA 1.904 57.251 55.300 0.078 0.000 1.097 455 M CB -1.123 31.560 32.600 0.138 0.000 1.382 455 M HN 0.583 nan 8.290 nan 0.000 0.413 456 G N 2.532 111.364 108.800 0.053 0.000 2.187 456 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.261 456 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.261 456 G C 0.148 175.057 174.900 0.016 0.000 1.000 456 G CA 0.600 45.719 45.100 0.032 0.000 0.718 456 G HN 0.688 nan 8.290 nan 0.000 0.519 457 N N 0.011 118.727 118.700 0.026 0.000 2.503 457 N HA 0.316 5.054 4.740 -0.003 0.000 0.267 457 N C 0.282 175.786 175.510 -0.010 0.000 1.214 457 N CA -0.052 52.993 53.050 -0.008 0.000 0.959 457 N CB 1.041 39.521 38.487 -0.013 0.000 1.142 457 N HN 0.396 nan 8.380 nan 0.000 0.455 458 K N 0.180 120.550 120.400 -0.050 0.000 2.138 458 K HA 0.498 4.816 4.320 -0.003 0.000 0.251 458 K C -0.119 176.398 176.600 -0.139 0.000 1.015 458 K CA -0.644 55.582 56.287 -0.101 0.000 0.917 458 K CB 0.694 33.146 32.500 -0.080 0.000 1.021 458 K HN 0.743 nan 8.250 nan 0.000 0.485 459 A N 0.526 123.108 122.820 -0.396 0.000 2.346 459 A HA 0.703 5.021 4.320 -0.003 0.000 0.313 459 A C -0.733 176.590 177.584 -0.436 0.000 1.140 459 A CA -0.526 51.222 52.037 -0.481 0.000 0.826 459 A CB 1.366 19.771 19.000 -0.992 0.000 1.332 459 A HN 0.701 nan 8.150 nan 0.000 0.457 460 S N -1.149 114.517 115.700 -0.057 0.000 2.638 460 S HA 0.855 5.324 4.470 -0.003 0.000 0.274 460 S C -1.071 173.762 174.600 0.389 0.000 1.157 460 S CA -0.506 57.783 58.200 0.148 0.000 0.826 460 S CB 1.135 64.415 63.200 0.132 0.000 1.139 460 S HN 1.677 nan 8.310 nan 0.000 0.474 461 Y N -1.005 119.514 120.300 0.365 0.000 2.609 461 Y HA 0.864 5.413 4.550 -0.002 0.000 0.342 461 Y C -1.148 174.826 175.900 0.123 0.000 1.058 461 Y CA -1.615 56.616 58.100 0.218 0.000 1.055 461 Y CB 0.747 39.302 38.460 0.158 0.000 1.292 461 Y HN 0.711 nan 8.280 nan 0.000 0.476 462 I N 2.011 122.742 120.570 0.269 0.000 2.441 462 I HA 0.328 4.496 4.170 -0.003 0.000 0.295 462 I C -0.633 175.618 176.117 0.223 0.000 0.994 462 I CA -0.665 60.661 61.300 0.044 0.000 1.144 462 I CB 1.540 39.514 38.000 -0.045 0.000 1.314 462 I HN 0.715 nan 8.210 nan 0.000 0.445 463 H N 6.210 125.279 119.070 -0.002 0.000 2.467 463 H HA 0.610 5.164 4.556 -0.003 0.000 0.326 463 H C -0.916 174.376 175.328 -0.060 0.000 1.094 463 H CA -0.823 55.239 56.048 0.023 0.000 1.253 463 H CB 1.558 31.412 29.762 0.153 0.000 1.439 463 H HN 0.276 nan 8.280 nan 0.000 0.479 464 L N 2.755 124.003 121.223 0.042 0.000 2.323 464 L HA 0.440 4.778 4.340 -0.003 0.000 0.265 464 L C -0.612 176.245 176.870 -0.022 0.000 1.012 464 L CA -0.886 53.957 54.840 0.005 0.000 0.820 464 L CB 2.151 44.209 42.059 -0.001 0.000 1.334 464 L HN 0.665 nan 8.230 nan 0.000 0.427 465 Q N -0.286 119.508 119.800 -0.011 0.000 2.418 465 Q HA 0.413 4.751 4.340 -0.003 0.000 0.282 465 Q C 0.323 176.319 176.000 -0.008 0.000 1.044 465 Q CA -0.592 55.199 55.803 -0.019 0.000 0.813 465 Q CB 1.933 30.661 28.738 -0.017 0.000 1.428 465 Q HN 0.647 nan 8.270 nan 0.000 0.402 466 G N 1.017 109.812 108.800 -0.009 0.000 2.450 466 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.220 466 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.220 466 G C 1.230 176.131 174.900 0.002 0.000 1.130 466 G CA 1.318 46.416 45.100 -0.004 0.000 0.760 466 G HN 0.727 nan 8.290 nan 0.000 0.557 467 S N -1.455 114.247 115.700 0.002 0.000 2.528 467 S HA 0.155 4.623 4.470 -0.003 0.000 0.219 467 S C 0.322 174.928 174.600 0.009 0.000 0.985 467 S CA 0.518 58.721 58.200 0.005 0.000 0.914 467 S CB 0.483 63.686 63.200 0.004 0.000 0.776 467 S HN 0.212 nan 8.310 nan 0.000 0.526 468 D N 0.281 120.688 120.400 0.011 0.000 2.365 468 D HA 0.265 4.903 4.640 -0.003 0.000 0.235 468 D C -0.081 176.234 176.300 0.025 0.000 1.368 468 D CA -0.317 53.692 54.000 0.016 0.000 1.001 468 D CB 0.616 41.420 40.800 0.007 0.000 1.364 468 D HN 0.126 nan 8.370 nan 0.000 0.577 469 L N 2.367 123.620 121.223 0.050 0.000 2.612 469 L HA 0.260 4.599 4.340 -0.003 0.000 0.230 469 L C 1.144 178.109 176.870 0.158 0.000 1.140 469 L CA 0.104 54.996 54.840 0.086 0.000 0.896 469 L CB -0.089 42.024 42.059 0.090 0.000 1.065 469 L HN 0.038 nan 8.230 nan 0.000 0.447 470 R N 1.573 122.113 120.500 0.067 0.000 2.490 470 R HA 0.203 4.541 4.340 -0.003 0.000 0.280 470 R C -2.193 174.043 176.300 -0.106 0.000 1.077 470 R CA -1.715 54.369 56.100 -0.026 0.000 1.065 470 R CB 0.009 30.267 30.300 -0.070 0.000 1.003 470 R HN -0.128 nan 8.270 nan 0.000 0.470 471 P HA 0.023 nan 4.420 nan 0.000 0.276 471 P C -1.221 175.677 177.300 -0.670 0.000 1.235 471 P CA -0.074 62.751 63.100 -0.459 0.000 0.772 471 P CB 0.821 32.129 31.700 -0.653 0.000 0.871 472 Q N 2.495 121.934 119.800 -0.601 0.000 2.333 472 Q HA 0.436 4.775 4.340 -0.003 0.000 0.265 472 Q C -0.825 174.635 176.000 -0.899 0.000 0.989 472 Q CA -0.484 54.958 55.803 -0.602 0.000 0.842 472 Q CB 1.088 29.645 28.738 -0.302 0.000 1.262 472 Q HN 0.378 nan 8.270 nan 0.000 0.451 473 F N 1.315 120.862 119.950 -0.672 0.000 2.404 473 F HA 0.317 4.842 4.527 -0.002 0.000 0.339 473 F C 0.147 175.409 175.800 -0.897 0.000 1.105 473 F CA -0.491 57.057 58.000 -0.754 0.000 1.087 473 F CB 0.960 39.352 39.000 -1.013 0.000 1.143 473 F HN 0.475 nan 8.300 nan 0.000 0.491 474 H N 1.430 120.303 119.070 -0.329 0.000 2.708 474 H HA 0.319 4.873 4.556 -0.003 0.000 0.320 474 H C -0.707 174.385 175.328 -0.393 0.000 0.991 474 H CA -0.787 54.978 56.048 -0.472 0.000 1.243 474 H CB 1.048 30.329 29.762 -0.801 0.000 1.446 474 H HN 0.582 nan 8.280 nan 0.000 0.502 475 Q N 2.617 122.391 119.800 -0.044 0.000 2.260 475 Q HA 0.464 4.802 4.340 -0.003 0.000 0.238 475 Q C -0.831 175.285 176.000 0.194 0.000 0.948 475 Q CA -0.706 55.122 55.803 0.042 0.000 0.895 475 Q CB 1.681 30.447 28.738 0.046 0.000 1.218 475 Q HN 0.561 nan 8.270 nan 0.000 0.470 476 F N -2.638 117.319 119.950 0.011 0.000 2.693 476 F HA 0.638 5.163 4.527 -0.002 0.000 0.309 476 F C -0.994 174.854 175.800 0.080 0.000 1.129 476 F CA -1.066 56.968 58.000 0.057 0.000 0.948 476 F CB 0.987 40.048 39.000 0.102 0.000 1.315 476 F HN 0.498 nan 8.300 nan 0.000 0.447 477 T N -0.276 114.391 114.554 0.188 0.000 2.940 477 T HA 0.866 5.215 4.350 -0.003 0.000 0.288 477 T C -0.204 174.603 174.700 0.179 0.000 1.045 477 T CA -0.507 61.642 62.100 0.082 0.000 1.018 477 T CB 1.424 70.337 68.868 0.075 0.000 1.151 477 T HN 1.354 nan 8.240 nan 0.000 0.529 478 A N 1.110 124.007 122.820 0.129 0.000 2.462 478 A HA 0.589 4.907 4.320 -0.003 0.000 0.243 478 A C 0.691 178.372 177.584 0.162 0.000 1.076 478 A CA -0.367 51.773 52.037 0.173 0.000 0.773 478 A CB -0.473 18.620 19.000 0.155 0.000 1.010 478 A HN 1.562 nan 8.150 nan 0.000 0.493 479 V N 0.093 120.117 119.914 0.183 0.000 2.975 479 V HA 0.722 4.840 4.120 -0.003 0.000 0.318 479 V C -2.565 173.591 176.094 0.103 0.000 1.077 479 V CA -2.350 60.031 62.300 0.134 0.000 1.000 479 V CB 0.577 32.484 31.823 0.139 0.000 1.066 479 V HN 0.736 nan 8.190 nan 0.000 0.452 480 P HA 0.394 nan 4.420 nan 0.000 0.269 480 P C -1.127 176.074 177.300 -0.164 0.000 1.215 480 P CA 0.488 63.528 63.100 -0.100 0.000 0.780 480 P CB 0.070 31.704 31.700 -0.109 0.000 0.898 481 H N -1.251 117.670 119.070 -0.248 0.000 2.985 481 H HA 0.693 5.247 4.556 -0.003 0.000 0.360 481 H C -2.800 172.325 175.328 -0.339 0.000 1.221 481 H CA -2.570 53.114 56.048 -0.606 0.000 1.121 481 H CB -0.602 28.914 29.762 -0.411 0.000 1.854 481 H HN 0.126 nan 8.280 nan 0.000 0.551 482 P HA 0.017 nan 4.420 nan 0.000 0.269 482 P C -0.279 177.152 177.300 0.219 0.000 1.217 482 P CA -0.250 62.865 63.100 0.026 0.000 0.783 482 P CB 0.446 32.228 31.700 0.136 0.000 0.898 483 N N 1.811 120.572 118.700 0.100 0.000 2.744 483 N HA 0.106 4.844 4.740 -0.003 0.000 0.290 483 N C -1.365 174.220 175.510 0.125 0.000 1.206 483 N CA 0.171 53.276 53.050 0.093 0.000 1.119 483 N CB -0.711 37.789 38.487 0.021 0.000 1.449 483 N HN 0.004 nan 8.380 nan 0.000 0.514 484 V N 2.966 123.003 119.914 0.205 0.000 2.531 484 V HA 0.313 4.431 4.120 -0.003 0.000 0.301 484 V C 0.353 176.427 176.094 -0.033 0.000 1.034 484 V CA -1.078 61.233 62.300 0.017 0.000 0.865 484 V CB 1.620 33.378 31.823 -0.109 0.000 0.995 484 V HN 0.363 nan 8.190 nan 0.000 0.424 485 K N 4.530 124.874 120.400 -0.093 0.000 2.295 485 K HA 0.327 4.645 4.320 -0.003 0.000 0.270 485 K C -2.489 174.021 176.600 -0.150 0.000 1.011 485 K CA -1.411 54.828 56.287 -0.081 0.000 0.953 485 K CB 0.632 33.083 32.500 -0.082 0.000 0.956 485 K HN 0.377 nan 8.250 nan 0.000 0.477 486 P HA -0.062 nan 4.420 nan 0.000 0.266 486 P C -0.063 177.171 177.300 -0.111 0.000 1.195 486 P CA 0.326 63.347 63.100 -0.132 0.000 0.768 486 P CB 0.378 31.997 31.700 -0.136 0.000 0.838 487 M N 1.348 120.903 119.600 -0.075 0.000 2.908 487 M HA -0.300 4.179 4.480 -0.003 0.000 0.191 487 M C 1.110 177.351 176.300 -0.098 0.000 0.619 487 M CA 1.154 56.437 55.300 -0.029 0.000 0.709 487 M CB -1.867 30.727 32.600 -0.010 0.000 2.554 487 M HN 0.423 nan 8.290 nan 0.000 0.356 488 A N -0.848 121.833 122.820 -0.231 0.000 1.958 488 A HA -0.176 4.143 4.320 -0.003 0.000 0.221 488 A C 1.372 178.701 177.584 -0.424 0.000 1.178 488 A CA 2.226 54.014 52.037 -0.414 0.000 0.642 488 A CB -0.693 17.887 19.000 -0.700 0.000 0.816 488 A HN 0.759 nan 8.150 nan 0.000 0.453 489 Y N -0.752 119.512 120.300 -0.059 0.000 2.468 489 Y HA 0.540 5.089 4.550 -0.003 0.000 0.268 489 Y C 1.468 177.343 175.900 -0.042 0.000 1.177 489 Y CA -0.467 57.601 58.100 -0.053 0.000 1.265 489 Y CB -0.580 37.844 38.460 -0.059 0.000 1.103 489 Y HN 0.367 nan 8.280 nan 0.000 0.522 490 A N 0.000 122.856 122.820 0.061 0.000 2.254 490 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 490 A CA 0.000 52.054 52.037 0.029 0.000 0.836 490 A CB 0.000 19.009 19.000 0.014 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486