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 3h60_1_B 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 0.000 175.924 175.900 0.040 0.000 1.272 176 Y CA 0.000 58.168 58.100 0.114 0.000 1.940 176 Y CB 0.000 38.532 38.460 0.120 0.000 1.050 177 S N 2.003 117.475 115.700 -0.381 0.000 2.554 177 S HA 0.446 4.915 4.470 -0.002 0.000 0.226 177 S C 0.866 174.912 174.600 -0.924 0.000 0.980 177 S CA 0.073 58.016 58.200 -0.427 0.000 0.939 177 S CB 0.387 63.544 63.200 -0.071 0.000 0.832 177 S HN 0.918 nan 8.310 nan 0.000 0.486 178 G N 2.226 109.852 108.800 -1.958 0.000 2.611 178 G HA2 0.490 4.449 3.960 -0.002 0.000 0.273 178 G HA3 0.490 4.449 3.960 -0.002 0.000 0.273 178 G C -2.926 171.147 174.900 -1.378 0.000 1.305 178 G CA -1.509 42.029 45.100 -2.602 0.000 1.010 178 G HN 0.250 nan 8.290 nan 0.000 0.509 179 P HA 0.251 nan 4.420 nan 0.000 0.272 179 P C -0.736 176.606 177.300 0.069 0.000 1.223 179 P CA 0.080 62.931 63.100 -0.415 0.000 0.784 179 P CB 0.700 32.014 31.700 -0.644 0.000 0.923 180 K N 1.833 122.361 120.400 0.213 0.000 2.498 180 K HA 0.433 4.752 4.320 -0.002 0.000 0.254 180 K C -0.588 176.051 176.600 0.066 0.000 0.933 180 K CA -0.895 55.495 56.287 0.172 0.000 0.806 180 K CB 1.811 34.337 32.500 0.045 0.000 1.301 180 K HN 0.313 nan 8.250 nan 0.000 0.432 181 L N 2.197 123.288 121.223 -0.220 0.000 2.456 181 L HA 0.065 4.404 4.340 -0.002 0.000 0.272 181 L C 0.406 177.145 176.870 -0.219 0.000 1.189 181 L CA 0.196 54.772 54.840 -0.440 0.000 0.846 181 L CB 0.164 41.947 42.059 -0.459 0.000 1.111 181 L HN 0.514 nan 8.230 nan 0.000 0.475 182 E N 3.605 123.684 120.200 -0.203 0.000 1.986 182 E HA 0.105 4.454 4.350 -0.002 0.000 0.264 182 E C -0.939 175.589 176.600 -0.121 0.000 1.023 182 E CA -0.336 55.991 56.400 -0.122 0.000 0.834 182 E CB 0.336 29.983 29.700 -0.088 0.000 1.111 182 E HN 0.489 nan 8.360 nan 0.000 0.417 183 D N 2.444 122.780 120.400 -0.106 0.000 2.809 183 D HA -0.138 4.501 4.640 -0.002 0.000 0.234 183 D C 0.726 176.957 176.300 -0.116 0.000 1.111 183 D CA 1.057 54.999 54.000 -0.096 0.000 0.726 183 D CB -1.259 39.492 40.800 -0.082 0.000 1.089 183 D HN 0.966 nan 8.370 nan 0.000 0.436 184 G N 0.762 109.480 108.800 -0.136 0.000 2.283 184 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.280 184 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.280 184 G C 0.177 174.961 174.900 -0.194 0.000 1.029 184 G CA 1.200 46.206 45.100 -0.157 0.000 0.840 184 G HN 0.631 nan 8.290 nan 0.000 0.505 185 K N -0.179 120.084 120.400 -0.228 0.000 2.501 185 K HA 0.546 4.864 4.320 -0.002 0.000 0.252 185 K C -0.341 176.074 176.600 -0.308 0.000 0.934 185 K CA -0.772 55.373 56.287 -0.236 0.000 0.797 185 K CB 2.043 34.442 32.500 -0.168 0.000 1.270 185 K HN 0.169 nan 8.250 nan 0.000 0.431 186 V N 3.493 123.212 119.914 -0.326 0.000 2.572 186 V HA 0.204 4.323 4.120 -0.002 0.000 0.291 186 V C 0.616 176.576 176.094 -0.223 0.000 1.039 186 V CA 0.242 62.331 62.300 -0.351 0.000 1.055 186 V CB 0.853 32.503 31.823 -0.289 0.000 0.969 186 V HN 0.993 nan 8.190 nan 0.000 0.482 187 T N 2.171 116.643 114.554 -0.137 0.000 2.888 187 T HA 0.464 4.812 4.350 -0.002 0.000 0.288 187 T C 1.043 175.706 174.700 -0.062 0.000 1.063 187 T CA -0.657 61.385 62.100 -0.097 0.000 1.010 187 T CB 1.528 70.362 68.868 -0.057 0.000 1.214 187 T HN 0.309 nan 8.240 nan 0.000 0.533 188 I N 1.385 121.920 120.570 -0.058 0.000 2.286 188 I HA -0.150 4.018 4.170 -0.002 0.000 0.248 188 I C 2.311 178.423 176.117 -0.009 0.000 1.115 188 I CA 2.269 63.559 61.300 -0.018 0.000 1.392 188 I CB -0.742 37.287 38.000 0.047 0.000 1.065 188 I HN 0.898 nan 8.210 nan 0.000 0.418 189 S N 0.580 116.281 115.700 0.001 0.000 2.383 189 S HA -0.229 4.240 4.470 -0.002 0.000 0.227 189 S C 2.081 176.674 174.600 -0.011 0.000 1.026 189 S CA 0.871 59.069 58.200 -0.005 0.000 0.981 189 S CB -1.273 61.925 63.200 -0.003 0.000 0.818 189 S HN 0.516 nan 8.310 nan 0.000 0.472 190 F N 2.490 122.361 119.950 -0.133 0.000 2.095 190 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 190 F C 2.293 177.975 175.800 -0.196 0.000 1.104 190 F CA 1.593 59.495 58.000 -0.163 0.000 1.232 190 F CB -0.338 38.558 39.000 -0.173 0.000 0.987 190 F HN 0.075 nan 8.300 nan 0.000 0.475 191 M N 0.493 119.987 119.600 -0.177 0.000 2.159 191 M HA -0.193 4.286 4.480 -0.002 0.000 0.263 191 M C 2.081 178.202 176.300 -0.298 0.000 1.063 191 M CA 1.599 56.667 55.300 -0.386 0.000 1.110 191 M CB -1.242 31.018 32.600 -0.567 0.000 1.374 191 M HN 0.171 nan 8.290 nan 0.000 0.411 192 K N -0.174 120.127 120.400 -0.165 0.000 2.057 192 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 192 K C 1.960 178.488 176.600 -0.121 0.000 1.050 192 K CA 1.131 57.369 56.287 -0.082 0.000 0.935 192 K CB -0.061 32.422 32.500 -0.029 0.000 0.715 192 K HN 0.439 nan 8.250 nan 0.000 0.439 193 E N 0.572 120.646 120.200 -0.210 0.000 2.152 193 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 193 E C 1.929 178.332 176.600 -0.329 0.000 0.983 193 E CA 0.394 56.658 56.400 -0.227 0.000 0.818 193 E CB 0.052 29.602 29.700 -0.251 0.000 0.758 193 E HN 0.082 nan 8.360 nan 0.000 0.467 194 L N 0.716 121.577 121.223 -0.603 0.000 2.012 194 L HA -0.196 4.142 4.340 -0.002 0.000 0.210 194 L C 2.139 178.783 176.870 -0.376 0.000 1.073 194 L CA 1.756 56.177 54.840 -0.699 0.000 0.748 194 L CB -0.245 41.257 42.059 -0.929 0.000 0.891 194 L HN 0.141 nan 8.230 nan 0.000 0.431 195 M N -1.574 117.959 119.600 -0.112 0.000 2.132 195 M HA -0.210 4.269 4.480 -0.002 0.000 0.263 195 M C 2.308 178.750 176.300 0.237 0.000 1.065 195 M CA 1.705 57.128 55.300 0.204 0.000 1.122 195 M CB -0.345 32.383 32.600 0.213 0.000 1.365 195 M HN 0.309 nan 8.290 nan 0.000 0.411 196 Q N 0.297 120.172 119.800 0.125 0.000 2.050 196 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 196 Q C 1.819 177.933 176.000 0.191 0.000 0.980 196 Q CA 1.933 57.826 55.803 0.150 0.000 0.840 196 Q CB -0.506 28.296 28.738 0.107 0.000 0.898 196 Q HN 0.646 nan 8.270 nan 0.000 0.424 197 W N -0.455 120.803 121.300 -0.070 0.000 2.335 197 W HA -0.285 4.374 4.660 -0.002 0.000 0.311 197 W C 1.299 177.867 176.519 0.081 0.000 1.213 197 W CA 1.574 58.882 57.345 -0.061 0.000 1.274 197 W CB -0.241 29.093 29.460 -0.211 0.000 1.148 197 W HN 0.266 nan 8.180 nan 0.000 0.498 198 Y N 0.743 121.106 120.300 0.104 0.000 2.200 198 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 198 Y C 2.526 178.374 175.900 -0.086 0.000 1.137 198 Y CA 1.533 59.541 58.100 -0.154 0.000 1.163 198 Y CB -1.406 36.734 38.460 -0.535 0.000 0.988 198 Y HN -0.002 nan 8.280 nan 0.000 0.518 199 K N 0.222 120.822 120.400 0.332 0.000 2.074 199 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 199 K C 0.781 177.560 176.600 0.298 0.000 1.048 199 K CA 1.881 58.397 56.287 0.382 0.000 0.926 199 K CB -0.126 32.572 32.500 0.331 0.000 0.713 199 K HN 0.159 nan 8.250 nan 0.000 0.444 200 D N 0.928 121.405 120.400 0.128 0.000 2.324 200 D HA -0.040 4.599 4.640 -0.002 0.000 0.235 200 D C -0.270 176.004 176.300 -0.043 0.000 1.095 200 D CA 0.453 54.459 54.000 0.011 0.000 0.871 200 D CB 0.310 41.049 40.800 -0.102 0.000 0.906 200 D HN 0.258 nan 8.370 nan 0.000 0.522 201 Q N -0.601 119.225 119.800 0.044 0.000 2.487 201 Q HA -0.199 4.140 4.340 -0.002 0.000 0.279 201 Q C -0.339 175.626 176.000 -0.060 0.000 1.228 201 Q CA 0.845 56.683 55.803 0.058 0.000 0.873 201 Q CB -1.313 27.492 28.738 0.111 0.000 1.260 201 Q HN 0.353 nan 8.270 nan 0.000 0.471 202 K N 0.665 120.942 120.400 -0.205 0.000 2.185 202 K HA 0.549 4.867 4.320 -0.002 0.000 0.240 202 K C -0.152 176.515 176.600 0.112 0.000 0.983 202 K CA -0.799 55.276 56.287 -0.354 0.000 0.873 202 K CB 1.422 33.045 32.500 -1.462 0.000 1.118 202 K HN -0.037 nan 8.250 nan 0.000 0.441 203 K N 2.104 122.709 120.400 0.342 0.000 2.183 203 K HA 0.199 4.518 4.320 -0.002 0.000 0.274 203 K C -0.751 176.332 176.600 0.806 0.000 1.009 203 K CA -0.668 55.914 56.287 0.492 0.000 0.888 203 K CB 0.668 33.276 32.500 0.181 0.000 1.078 203 K HN 0.352 nan 8.250 nan 0.000 0.459 204 L N 4.656 126.328 121.223 0.749 0.000 2.453 204 L HA 0.130 4.469 4.340 -0.002 0.000 0.272 204 L C -0.264 176.868 176.870 0.436 0.000 1.182 204 L CA 0.304 55.468 54.840 0.541 0.000 0.858 204 L CB 0.118 42.461 42.059 0.474 0.000 1.120 204 L HN 0.743 nan 8.230 nan 0.000 0.474 205 H N 3.507 122.604 119.070 0.045 0.000 2.972 205 H HA 0.040 4.595 4.556 -0.002 0.000 0.343 205 H C 1.310 176.669 175.328 0.052 0.000 1.054 205 H CA 1.026 56.941 56.048 -0.223 0.000 1.412 205 H CB 0.701 29.946 29.762 -0.861 0.000 1.385 205 H HN 0.689 nan 8.280 nan 0.000 0.600 206 R N 3.428 123.843 120.500 -0.142 0.000 2.139 206 R HA -0.202 4.137 4.340 -0.002 0.000 0.243 206 R C 1.100 177.430 176.300 0.051 0.000 1.145 206 R CA 2.041 58.128 56.100 -0.022 0.000 0.976 206 R CB -0.189 30.085 30.300 -0.042 0.000 0.866 206 R HN 0.554 nan 8.270 nan 0.000 0.449 207 K N 0.259 120.827 120.400 0.281 0.000 2.228 207 K HA 0.043 4.362 4.320 -0.002 0.000 0.202 207 K C 2.144 178.831 176.600 0.145 0.000 1.051 207 K CA 1.111 57.511 56.287 0.189 0.000 0.960 207 K CB 0.047 32.630 32.500 0.139 0.000 0.743 207 K HN 0.198 nan 8.250 nan 0.000 0.458 208 C N 0.811 120.196 119.300 0.141 0.000 2.466 208 C HA 0.016 4.475 4.460 -0.002 0.000 0.278 208 C C 2.913 177.942 174.990 0.065 0.000 1.288 208 C CA 0.771 59.838 59.018 0.082 0.000 1.722 208 C CB -0.745 27.092 27.740 0.162 0.000 2.017 208 C HN 0.534 nan 8.230 nan 0.000 0.488 209 A N -0.266 122.599 122.820 0.075 0.000 1.877 209 A HA -0.242 4.076 4.320 -0.002 0.000 0.216 209 A C 2.012 179.524 177.584 -0.120 0.000 1.186 209 A CA 1.908 53.935 52.037 -0.017 0.000 0.620 209 A CB -1.104 17.779 19.000 -0.194 0.000 0.822 209 A HN 0.685 nan 8.150 nan 0.000 0.443 210 Y N 0.382 120.557 120.300 -0.208 0.000 2.128 210 Y HA -0.287 4.262 4.550 -0.002 0.000 0.284 210 Y C 2.517 178.314 175.900 -0.173 0.000 1.154 210 Y CA 2.450 60.425 58.100 -0.209 0.000 1.149 210 Y CB -0.375 37.986 38.460 -0.165 0.000 0.976 210 Y HN 0.420 nan 8.280 nan 0.000 0.505 211 Q N -0.075 119.654 119.800 -0.120 0.000 2.124 211 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 211 Q C 2.306 178.128 176.000 -0.296 0.000 0.977 211 Q CA 1.932 57.596 55.803 -0.231 0.000 0.850 211 Q CB -0.157 28.516 28.738 -0.108 0.000 0.901 211 Q HN 0.605 nan 8.270 nan 0.000 0.429 212 I N 0.344 120.780 120.570 -0.223 0.000 2.163 212 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 212 I C 2.162 178.118 176.117 -0.267 0.000 1.081 212 I CA 0.952 62.142 61.300 -0.184 0.000 1.353 212 I CB -0.243 37.739 38.000 -0.030 0.000 1.054 212 I HN 0.202 nan 8.210 nan 0.000 0.407 213 L N 0.381 121.408 121.223 -0.327 0.000 1.963 213 L HA -0.263 4.075 4.340 -0.002 0.000 0.220 213 L C 2.767 179.361 176.870 -0.460 0.000 1.076 213 L CA 2.112 56.688 54.840 -0.439 0.000 0.772 213 L CB -0.990 40.751 42.059 -0.529 0.000 0.892 213 L HN 0.286 nan 8.230 nan 0.000 0.435 214 V N -2.803 116.778 119.914 -0.556 0.000 2.407 214 V HA -0.282 3.836 4.120 -0.002 0.000 0.248 214 V C 2.153 178.043 176.094 -0.340 0.000 1.055 214 V CA 1.625 63.645 62.300 -0.467 0.000 1.049 214 V CB -0.806 30.663 31.823 -0.591 0.000 0.662 214 V HN 0.524 nan 8.190 nan 0.000 0.455 215 Q N -0.071 119.537 119.800 -0.321 0.000 2.083 215 Q HA -0.047 4.292 4.340 -0.002 0.000 0.198 215 Q C 2.478 178.330 176.000 -0.246 0.000 0.969 215 Q CA 1.760 57.413 55.803 -0.250 0.000 0.838 215 Q CB -0.264 28.342 28.738 -0.220 0.000 0.900 215 Q HN 0.573 nan 8.270 nan 0.000 0.436 216 V N 1.238 120.974 119.914 -0.296 0.000 2.548 216 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 216 V C 2.279 178.197 176.094 -0.294 0.000 1.055 216 V CA 1.540 63.654 62.300 -0.310 0.000 1.065 216 V CB -0.287 31.251 31.823 -0.475 0.000 0.681 216 V HN 0.292 nan 8.190 nan 0.000 0.462 217 K N 0.002 120.216 120.400 -0.311 0.000 2.113 217 K HA -0.304 4.015 4.320 -0.002 0.000 0.208 217 K C 2.044 178.482 176.600 -0.271 0.000 1.047 217 K CA 2.353 58.505 56.287 -0.224 0.000 0.928 217 K CB -0.072 32.316 32.500 -0.185 0.000 0.716 217 K HN 0.671 nan 8.250 nan 0.000 0.446 218 E N 0.077 120.122 120.200 -0.258 0.000 2.072 218 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 218 E C 1.769 178.231 176.600 -0.229 0.000 0.982 218 E CA 1.176 57.421 56.400 -0.259 0.000 0.803 218 E CB -0.064 29.513 29.700 -0.206 0.000 0.755 218 E HN 0.090 nan 8.360 nan 0.000 0.453 219 V N 1.238 121.047 119.914 -0.175 0.000 2.255 219 V HA -0.290 3.828 4.120 -0.002 0.000 0.247 219 V C 2.539 178.576 176.094 -0.095 0.000 1.051 219 V CA 1.993 64.223 62.300 -0.116 0.000 1.018 219 V CB -0.595 31.179 31.823 -0.082 0.000 0.641 219 V HN 0.356 nan 8.190 nan 0.000 0.445 220 L N 0.810 121.980 121.223 -0.087 0.000 2.056 220 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 220 L C 2.728 179.569 176.870 -0.048 0.000 1.078 220 L CA 1.759 56.611 54.840 0.020 0.000 0.749 220 L CB -0.816 41.313 42.059 0.117 0.000 0.901 220 L HN 0.574 nan 8.230 nan 0.000 0.433 221 S N -0.176 115.289 115.700 -0.392 0.000 2.440 221 S HA -0.147 4.321 4.470 -0.002 0.000 0.238 221 S C 1.713 175.996 174.600 -0.528 0.000 1.010 221 S CA 0.769 58.375 58.200 -0.991 0.000 0.972 221 S CB -0.261 61.991 63.200 -1.580 0.000 0.774 221 S HN 0.391 nan 8.310 nan 0.000 0.501 222 K N 0.908 121.150 120.400 -0.263 0.000 2.400 222 K HA 0.307 4.626 4.320 -0.002 0.000 0.194 222 K C 0.656 177.236 176.600 -0.032 0.000 1.033 222 K CA -0.054 56.151 56.287 -0.137 0.000 1.021 222 K CB -0.354 32.084 32.500 -0.104 0.000 0.808 222 K HN 0.444 nan 8.250 nan 0.000 0.505 223 L N 1.842 123.075 121.223 0.018 0.000 2.452 223 L HA 0.064 4.403 4.340 -0.002 0.000 0.267 223 L C 1.029 177.965 176.870 0.111 0.000 1.188 223 L CA -0.306 54.581 54.840 0.078 0.000 0.821 223 L CB 0.740 42.870 42.059 0.118 0.000 1.102 223 L HN 0.016 nan 8.230 nan 0.000 0.470 224 S N 0.565 116.321 115.700 0.094 0.000 2.584 224 S HA 0.018 4.486 4.470 -0.002 0.000 0.270 224 S C 1.263 175.936 174.600 0.122 0.000 1.346 224 S CA -0.369 57.890 58.200 0.099 0.000 1.018 224 S CB 1.122 64.363 63.200 0.068 0.000 0.899 224 S HN 0.689 nan 8.310 nan 0.000 0.542 225 T N 2.828 117.456 114.554 0.123 0.000 2.803 225 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 225 T C 0.482 175.243 174.700 0.102 0.000 1.052 225 T CA 1.124 63.296 62.100 0.120 0.000 1.136 225 T CB -0.320 68.610 68.868 0.103 0.000 0.864 225 T HN 0.448 nan 8.240 nan 0.000 0.467 226 L N 2.415 123.688 121.223 0.083 0.000 2.277 226 L HA 0.461 4.800 4.340 -0.002 0.000 0.284 226 L C -0.684 176.216 176.870 0.049 0.000 1.028 226 L CA -0.581 54.299 54.840 0.067 0.000 0.835 226 L CB 0.932 43.027 42.059 0.061 0.000 1.215 226 L HN -0.173 nan 8.230 nan 0.000 0.425 227 V N 5.025 124.960 119.914 0.036 0.000 2.508 227 V HA 0.242 4.360 4.120 -0.002 0.000 0.281 227 V C 0.149 176.225 176.094 -0.030 0.000 1.041 227 V CA -0.328 61.975 62.300 0.005 0.000 1.016 227 V CB 0.889 32.702 31.823 -0.016 0.000 0.984 227 V HN 0.720 nan 8.190 nan 0.000 0.478 228 E N 2.991 123.176 120.200 -0.026 0.000 2.155 228 E HA 0.472 4.821 4.350 -0.002 0.000 0.264 228 E C -0.800 175.772 176.600 -0.047 0.000 0.886 228 E CA -0.462 55.918 56.400 -0.033 0.000 0.752 228 E CB 1.810 31.503 29.700 -0.012 0.000 1.133 228 E HN 0.641 nan 8.360 nan 0.000 0.414 229 T N 1.894 116.407 114.554 -0.069 0.000 2.829 229 T HA 0.333 4.682 4.350 -0.002 0.000 0.280 229 T C -0.206 174.472 174.700 -0.037 0.000 0.999 229 T CA -0.531 61.529 62.100 -0.066 0.000 0.983 229 T CB 1.646 70.438 68.868 -0.127 0.000 0.968 229 T HN 0.191 nan 8.240 nan 0.000 0.446 230 T N 3.507 118.051 114.554 -0.016 0.000 2.767 230 T HA 0.494 4.843 4.350 -0.002 0.000 0.284 230 T C -0.644 174.058 174.700 0.004 0.000 0.973 230 T CA -0.497 61.599 62.100 -0.006 0.000 0.996 230 T CB 0.401 69.270 68.868 0.000 0.000 0.927 230 T HN 0.170 nan 8.240 nan 0.000 0.456 231 L N 4.681 125.904 121.223 0.001 0.000 2.265 231 L HA 0.422 4.761 4.340 -0.002 0.000 0.289 231 L C 0.458 177.331 176.870 0.006 0.000 1.033 231 L CA -0.271 54.573 54.840 0.007 0.000 0.814 231 L CB 0.855 42.913 42.059 -0.002 0.000 1.203 231 L HN 0.506 nan 8.230 nan 0.000 0.423 232 K N 1.926 122.333 120.400 0.012 0.000 2.187 232 K HA 0.021 4.339 4.320 -0.002 0.000 0.247 232 K C 1.175 177.776 176.600 0.001 0.000 1.019 232 K CA -0.115 56.177 56.287 0.008 0.000 0.893 232 K CB 0.543 33.050 32.500 0.011 0.000 1.025 232 K HN 0.616 nan 8.250 nan 0.000 0.500 233 E N 0.800 121.000 120.200 0.000 0.000 2.118 233 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 233 E C 0.862 177.457 176.600 -0.008 0.000 0.992 233 E CA 1.884 58.282 56.400 -0.002 0.000 0.804 233 E CB 0.064 29.764 29.700 -0.001 0.000 0.741 233 E HN 0.724 nan 8.360 nan 0.000 0.458 234 T N -1.971 112.577 114.554 -0.010 0.000 3.122 234 T HA 0.224 4.573 4.350 -0.002 0.000 0.250 234 T C 0.314 174.997 174.700 -0.029 0.000 1.067 234 T CA -0.374 61.715 62.100 -0.019 0.000 0.966 234 T CB 0.185 69.042 68.868 -0.018 0.000 1.002 234 T HN 0.026 nan 8.240 nan 0.000 0.542 235 E N 1.790 121.976 120.200 -0.023 0.000 2.231 235 E HA 0.459 4.807 4.350 -0.002 0.000 0.277 235 E C -0.201 176.371 176.600 -0.047 0.000 0.999 235 E CA -0.835 55.549 56.400 -0.028 0.000 0.827 235 E CB 1.269 30.970 29.700 0.002 0.000 1.101 235 E HN 0.544 nan 8.360 nan 0.000 0.393 236 K N 2.418 122.770 120.400 -0.080 0.000 2.295 236 K HA 0.728 5.046 4.320 -0.002 0.000 0.239 236 K C -0.978 175.553 176.600 -0.114 0.000 0.991 236 K CA -0.797 55.417 56.287 -0.121 0.000 0.845 236 K CB 1.855 34.221 32.500 -0.224 0.000 1.197 236 K HN 0.485 nan 8.250 nan 0.000 0.441 237 I N 0.491 120.991 120.570 -0.117 0.000 2.827 237 I HA 0.246 4.415 4.170 -0.002 0.000 0.298 237 I C -1.511 174.538 176.117 -0.113 0.000 1.235 237 I CA -0.453 60.781 61.300 -0.109 0.000 1.021 237 I CB 2.878 40.857 38.000 -0.035 0.000 1.259 237 I HN 0.798 nan 8.210 nan 0.000 0.427 238 T N 5.649 120.071 114.554 -0.221 0.000 2.771 238 T HA 0.501 4.850 4.350 -0.002 0.000 0.281 238 T C -0.749 173.826 174.700 -0.209 0.000 0.982 238 T CA -0.382 61.578 62.100 -0.232 0.000 0.978 238 T CB 1.410 69.873 68.868 -0.675 0.000 0.930 238 T HN 0.236 nan 8.240 nan 0.000 0.447 239 V N 3.335 123.193 119.914 -0.092 0.000 2.384 239 V HA 0.371 4.489 4.120 -0.002 0.000 0.287 239 V C 0.086 176.136 176.094 -0.073 0.000 1.020 239 V CA -0.858 61.394 62.300 -0.080 0.000 0.850 239 V CB 0.925 32.738 31.823 -0.018 0.000 0.987 239 V HN 1.026 nan 8.190 nan 0.000 0.436 240 C N 3.853 123.020 119.300 -0.223 0.000 2.391 240 C HA 0.872 5.330 4.460 -0.002 0.000 0.339 240 C C 1.241 176.201 174.990 -0.051 0.000 1.205 240 C CA -0.350 58.551 59.018 -0.195 0.000 1.937 240 C CB 1.028 28.394 27.740 -0.624 0.000 2.341 240 C HN 1.042 nan 8.230 nan 0.000 0.516 241 G N 0.756 109.572 108.800 0.027 0.000 2.641 241 G HA2 0.443 4.402 3.960 -0.002 0.000 0.239 241 G HA3 0.443 4.402 3.960 -0.002 0.000 0.239 241 G C -0.903 173.965 174.900 -0.053 0.000 1.402 241 G CA -0.304 44.812 45.100 0.027 0.000 1.046 241 G HN 0.742 nan 8.290 nan 0.000 0.565 242 D N -0.314 119.967 120.400 -0.198 0.000 2.506 242 D HA 0.243 4.882 4.640 -0.002 0.000 0.234 242 D C 1.402 177.471 176.300 -0.384 0.000 1.143 242 D CA 0.899 54.681 54.000 -0.363 0.000 0.871 242 D CB 1.218 41.777 40.800 -0.402 0.000 1.190 242 D HN 0.407 nan 8.370 nan 0.000 0.459 243 T N -2.459 111.954 114.554 -0.235 0.000 2.964 243 T HA -0.030 4.319 4.350 -0.002 0.000 0.249 243 T C 0.450 175.160 174.700 0.017 0.000 1.000 243 T CA -0.212 61.855 62.100 -0.054 0.000 0.992 243 T CB -0.064 68.869 68.868 0.108 0.000 1.087 243 T HN 0.479 nan 8.240 nan 0.000 0.489 244 H N 1.973 121.042 119.070 -0.002 0.000 2.592 244 H HA -0.141 4.414 4.556 -0.002 0.000 0.323 244 H C 1.528 176.908 175.328 0.085 0.000 1.117 244 H CA 0.958 57.020 56.048 0.023 0.000 1.120 244 H CB -1.876 27.966 29.762 0.132 0.000 1.561 244 H HN 0.961 nan 8.280 nan 0.000 0.409 245 G N 1.009 109.910 108.800 0.168 0.000 2.187 245 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.261 245 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.261 245 G C 0.504 175.593 174.900 0.315 0.000 1.000 245 G CA 0.688 45.915 45.100 0.213 0.000 0.718 245 G HN 0.639 nan 8.290 nan 0.000 0.519 246 Q N -0.556 119.406 119.800 0.269 0.000 3.181 246 Q HA 0.419 4.758 4.340 -0.002 0.000 0.293 246 Q C 1.244 177.374 176.000 0.218 0.000 1.406 246 Q CA -0.714 55.260 55.803 0.284 0.000 1.026 246 Q CB -0.092 28.788 28.738 0.236 0.000 1.630 246 Q HN 0.480 nan 8.270 nan 0.000 0.553 247 F N 0.544 120.535 119.950 0.067 0.000 2.126 247 F HA -0.283 4.243 4.527 -0.002 0.000 0.299 247 F C 0.973 176.587 175.800 -0.309 0.000 1.096 247 F CA 1.694 59.591 58.000 -0.172 0.000 1.255 247 F CB 0.091 38.880 39.000 -0.352 0.000 0.997 247 F HN 0.396 nan 8.300 nan 0.000 0.479 248 Y N 0.288 120.499 120.300 -0.149 0.000 2.352 248 Y HA -0.178 4.371 4.550 -0.002 0.000 0.292 248 Y C 2.327 178.145 175.900 -0.137 0.000 1.136 248 Y CA 1.343 59.327 58.100 -0.193 0.000 1.227 248 Y CB -0.652 37.775 38.460 -0.057 0.000 0.991 248 Y HN 0.074 nan 8.280 nan 0.000 0.545 249 D N -0.299 120.146 120.400 0.076 0.000 2.183 249 D HA -0.115 4.524 4.640 -0.002 0.000 0.203 249 D C 2.123 178.395 176.300 -0.048 0.000 0.969 249 D CA 0.702 54.775 54.000 0.121 0.000 0.842 249 D CB -0.282 40.669 40.800 0.251 0.000 0.957 249 D HN 0.269 nan 8.370 nan 0.000 0.484 250 L N 0.935 122.040 121.223 -0.198 0.000 2.056 250 L HA -0.085 4.253 4.340 -0.002 0.000 0.207 250 L C 2.157 178.631 176.870 -0.660 0.000 1.078 250 L CA 1.311 55.901 54.840 -0.416 0.000 0.749 250 L CB -0.544 41.281 42.059 -0.390 0.000 0.901 250 L HN -0.033 nan 8.230 nan 0.000 0.433 251 L N -0.369 120.498 121.223 -0.594 0.000 2.083 251 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 251 L C 2.336 179.068 176.870 -0.230 0.000 1.083 251 L CA 1.536 56.147 54.840 -0.380 0.000 0.752 251 L CB -0.839 40.992 42.059 -0.380 0.000 0.899 251 L HN 0.425 nan 8.230 nan 0.000 0.433 252 N N 0.782 119.358 118.700 -0.206 0.000 2.120 252 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 252 N C 1.787 177.137 175.510 -0.267 0.000 1.024 252 N CA 1.185 54.154 53.050 -0.135 0.000 0.852 252 N CB -0.095 38.382 38.487 -0.018 0.000 1.003 252 N HN 0.216 nan 8.380 nan 0.000 0.424 253 I N -0.408 119.884 120.570 -0.463 0.000 2.151 253 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 253 I C 1.371 177.312 176.117 -0.293 0.000 1.080 253 I CA 1.074 62.031 61.300 -0.572 0.000 1.339 253 I CB -0.430 37.206 38.000 -0.607 0.000 1.039 253 I HN 0.085 nan 8.210 nan 0.000 0.409 254 F N 1.116 120.967 119.950 -0.165 0.000 2.293 254 F HA -0.126 4.399 4.527 -0.002 0.000 0.300 254 F C 2.445 178.199 175.800 -0.076 0.000 1.086 254 F CA 0.853 58.783 58.000 -0.117 0.000 1.375 254 F CB -1.025 37.893 39.000 -0.136 0.000 1.045 254 F HN 0.149 nan 8.300 nan 0.000 0.516 255 E N 0.405 120.651 120.200 0.078 0.000 2.047 255 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 255 E C 2.295 178.917 176.600 0.038 0.000 0.987 255 E CA 1.163 57.594 56.400 0.051 0.000 0.799 255 E CB -0.399 29.320 29.700 0.032 0.000 0.752 255 E HN 0.357 nan 8.360 nan 0.000 0.449 256 L N 0.471 121.695 121.223 0.002 0.000 2.093 256 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 256 L C 2.013 178.915 176.870 0.052 0.000 1.085 256 L CA 0.975 55.838 54.840 0.039 0.000 0.755 256 L CB -0.208 41.881 42.059 0.050 0.000 0.904 256 L HN 0.114 nan 8.230 nan 0.000 0.435 257 N N -0.713 117.985 118.700 -0.003 0.000 2.171 257 N HA 0.207 4.946 4.740 -0.002 0.000 0.212 257 N C 0.178 175.714 175.510 0.043 0.000 1.184 257 N CA 0.660 53.699 53.050 -0.019 0.000 0.888 257 N CB 0.996 39.309 38.487 -0.290 0.000 1.038 257 N HN 0.256 nan 8.380 nan 0.000 0.517 258 G N 0.462 109.310 108.800 0.079 0.000 2.705 258 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.686 258 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.686 258 G C -0.744 174.203 174.900 0.078 0.000 1.285 258 G CA -0.518 44.618 45.100 0.061 0.000 0.800 258 G HN 0.199 nan 8.290 nan 0.000 0.611 259 L N 2.194 123.383 121.223 -0.057 0.000 2.483 259 L HA 0.262 4.600 4.340 -0.002 0.000 0.275 259 L C -1.312 175.366 176.870 -0.321 0.000 1.220 259 L CA -1.355 53.295 54.840 -0.317 0.000 0.833 259 L CB 0.445 42.373 42.059 -0.218 0.000 1.102 259 L HN 0.403 nan 8.230 nan 0.000 0.490 260 P HA 0.070 nan 4.420 nan 0.000 0.267 260 P C -0.777 176.197 177.300 -0.544 0.000 1.200 260 P CA -0.057 62.822 63.100 -0.368 0.000 0.772 260 P CB 1.003 32.315 31.700 -0.646 0.000 0.855 261 S N 0.246 115.572 115.700 -0.623 0.000 2.703 261 S HA 0.289 4.758 4.470 -0.002 0.000 0.273 261 S C 0.534 174.652 174.600 -0.804 0.000 1.178 261 S CA -0.694 56.860 58.200 -1.078 0.000 0.838 261 S CB 0.610 63.508 63.200 -0.504 0.000 1.178 261 S HN 0.181 nan 8.310 nan 0.000 0.494 262 E N 0.979 120.769 120.200 -0.685 0.000 2.338 262 E HA 0.034 4.383 4.350 -0.002 0.000 0.197 262 E C 1.426 177.686 176.600 -0.568 0.000 1.007 262 E CA 1.604 57.553 56.400 -0.753 0.000 0.849 262 E CB -0.382 29.010 29.700 -0.514 0.000 0.774 262 E HN 0.788 nan 8.360 nan 0.000 0.506 263 T N -2.835 111.514 114.554 -0.340 0.000 3.023 263 T HA 0.102 4.451 4.350 -0.002 0.000 0.253 263 T C 0.650 175.236 174.700 -0.190 0.000 1.038 263 T CA -0.363 61.604 62.100 -0.221 0.000 0.962 263 T CB -0.007 68.766 68.868 -0.159 0.000 1.018 263 T HN -0.003 nan 8.240 nan 0.000 0.521 264 N N 2.520 121.094 118.700 -0.209 0.000 2.844 264 N HA 0.280 5.019 4.740 -0.002 0.000 0.268 264 N C -3.134 172.310 175.510 -0.109 0.000 1.574 264 N CA -1.642 51.304 53.050 -0.174 0.000 0.838 264 N CB 1.416 39.820 38.487 -0.138 0.000 1.177 264 N HN 0.145 nan 8.380 nan 0.000 0.495 265 P HA 0.205 nan 4.420 nan 0.000 0.277 265 P C -1.314 175.976 177.300 -0.017 0.000 1.240 265 P CA 0.187 63.335 63.100 0.079 0.000 0.798 265 P CB 0.735 32.538 31.700 0.170 0.000 0.979 266 Y N 0.428 120.751 120.300 0.039 0.000 2.536 266 Y HA 0.503 5.052 4.550 -0.002 0.000 0.347 266 Y C 0.124 175.963 175.900 -0.103 0.000 1.000 266 Y CA -0.783 57.267 58.100 -0.084 0.000 1.051 266 Y CB 1.719 40.125 38.460 -0.089 0.000 1.259 266 Y HN 0.105 nan 8.280 nan 0.000 0.468 267 I N 3.250 123.838 120.570 0.031 0.000 2.447 267 I HA 0.277 4.446 4.170 -0.002 0.000 0.287 267 I C -1.315 174.792 176.117 -0.017 0.000 1.023 267 I CA -0.901 60.436 61.300 0.062 0.000 1.083 267 I CB 1.145 39.169 38.000 0.041 0.000 1.245 267 I HN 0.430 nan 8.210 nan 0.000 0.434 268 F N 4.256 124.239 119.950 0.054 0.000 2.411 268 F HA 0.320 4.846 4.527 -0.002 0.000 0.352 268 F C 1.045 177.019 175.800 0.289 0.000 1.123 268 F CA -0.574 57.539 58.000 0.187 0.000 1.044 268 F CB 1.045 40.179 39.000 0.223 0.000 1.135 268 F HN 0.396 nan 8.300 nan 0.000 0.461 269 N N 2.944 121.811 118.700 0.278 0.000 3.209 269 N HA 0.366 5.104 4.740 -0.002 0.000 0.309 269 N C 0.268 175.800 175.510 0.036 0.000 1.384 269 N CA 0.657 53.800 53.050 0.154 0.000 1.173 269 N CB -0.262 38.287 38.487 0.103 0.000 1.460 269 N HN 0.881 nan 8.380 nan 0.000 0.534 270 G N 0.940 109.590 108.800 -0.249 0.000 2.782 270 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.228 270 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.228 270 G C -0.564 173.583 174.900 -1.254 0.000 1.372 270 G CA -0.297 44.177 45.100 -1.043 0.000 0.862 270 G HN 0.461 nan 8.290 nan 0.000 0.547 271 D N -1.468 118.127 120.400 -1.341 0.000 2.689 271 D HA -0.161 4.477 4.640 -0.002 0.000 0.237 271 D C 1.059 176.788 176.300 -0.951 0.000 1.148 271 D CA 1.687 55.062 54.000 -1.042 0.000 0.656 271 D CB -1.245 39.048 40.800 -0.845 0.000 1.050 271 D HN 0.637 nan 8.370 nan 0.000 0.426 272 F N -1.098 118.581 119.950 -0.451 0.000 2.367 272 F HA 0.058 4.583 4.527 -0.002 0.000 0.298 272 F C 1.808 177.410 175.800 -0.330 0.000 1.094 272 F CA 0.369 58.159 58.000 -0.350 0.000 1.409 272 F CB -0.387 38.411 39.000 -0.336 0.000 1.064 272 F HN 0.142 nan 8.300 nan 0.000 0.528 273 V N -3.638 116.121 119.914 -0.257 0.000 3.181 273 V HA 0.660 4.779 4.120 -0.002 0.000 0.314 273 V C -0.739 175.371 176.094 0.027 0.000 1.173 273 V CA -1.304 60.869 62.300 -0.212 0.000 1.052 273 V CB 1.575 32.977 31.823 -0.702 0.000 1.123 273 V HN 0.095 nan 8.190 nan 0.000 0.454 274 D N -0.229 120.266 120.400 0.157 0.000 10.746 274 D HA -0.086 4.553 4.640 -0.002 0.000 0.347 274 D C 0.831 177.222 176.300 0.153 0.000 3.135 274 D CA 0.779 54.930 54.000 0.252 0.000 2.657 274 D CB -0.192 40.796 40.800 0.314 0.000 1.219 274 D HN 1.035 nan 8.370 nan 0.000 0.943 275 R N -1.386 119.179 120.500 0.109 0.000 1.242 275 R HA -0.215 4.123 4.340 -0.002 0.000 0.031 275 R C 1.112 177.417 176.300 0.008 0.000 0.958 275 R CA 2.185 58.279 56.100 -0.010 0.000 1.982 275 R CB -1.825 28.321 30.300 -0.256 0.000 0.179 275 R HN 0.657 nan 8.270 nan 0.000 0.729 276 G N -0.190 108.649 108.800 0.064 0.000 2.539 276 G HA2 0.338 4.297 3.960 -0.002 0.000 0.258 276 G HA3 0.338 4.297 3.960 -0.002 0.000 0.258 276 G C 0.396 175.311 174.900 0.025 0.000 1.202 276 G CA 0.148 45.283 45.100 0.058 0.000 0.851 276 G HN 0.240 nan 8.290 nan 0.000 0.556 277 S N -0.083 115.508 115.700 -0.182 0.000 2.572 277 S HA 0.179 4.648 4.470 -0.002 0.000 0.228 277 S C 0.048 174.369 174.600 -0.465 0.000 0.963 277 S CA -0.199 57.833 58.200 -0.280 0.000 0.939 277 S CB -0.091 62.837 63.200 -0.454 0.000 0.804 277 S HN 0.489 nan 8.310 nan 0.000 0.480 278 F N 0.669 120.705 119.950 0.143 0.000 2.850 278 F HA 0.377 4.903 4.527 -0.002 0.000 0.306 278 F C 1.634 177.454 175.800 0.034 0.000 1.162 278 F CA -0.451 57.591 58.000 0.071 0.000 1.327 278 F CB -0.252 38.809 39.000 0.102 0.000 0.953 278 F HN -0.029 nan 8.300 nan 0.000 0.507 279 S N 0.055 115.864 115.700 0.182 0.000 2.370 279 S HA -0.148 4.321 4.470 -0.002 0.000 0.226 279 S C 2.290 176.977 174.600 0.145 0.000 1.033 279 S CA 1.372 59.673 58.200 0.169 0.000 1.011 279 S CB -0.218 63.146 63.200 0.273 0.000 0.852 279 S HN 0.314 nan 8.310 nan 0.000 0.457 280 V N 1.477 121.484 119.914 0.155 0.000 2.427 280 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 280 V C 2.283 178.342 176.094 -0.059 0.000 1.051 280 V CA 1.668 64.049 62.300 0.135 0.000 1.048 280 V CB -0.672 31.220 31.823 0.115 0.000 0.666 280 V HN 0.366 nan 8.190 nan 0.000 0.456 281 E N -0.051 119.956 120.200 -0.323 0.000 2.047 281 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 281 E C 2.188 178.661 176.600 -0.211 0.000 0.987 281 E CA 1.211 57.103 56.400 -0.846 0.000 0.799 281 E CB -0.556 28.290 29.700 -1.425 0.000 0.752 281 E HN 0.365 nan 8.360 nan 0.000 0.449 282 V N 0.948 120.892 119.914 0.051 0.000 2.252 282 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 282 V C 2.212 178.314 176.094 0.013 0.000 1.056 282 V CA 1.801 64.199 62.300 0.163 0.000 1.022 282 V CB -0.443 31.450 31.823 0.116 0.000 0.641 282 V HN 0.245 nan 8.190 nan 0.000 0.445 283 I N -0.746 119.783 120.570 -0.069 0.000 2.252 283 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 283 I C 2.058 178.048 176.117 -0.212 0.000 1.102 283 I CA 1.579 62.720 61.300 -0.266 0.000 1.385 283 I CB -0.321 37.514 38.000 -0.276 0.000 1.064 283 I HN 0.170 nan 8.210 nan 0.000 0.414 284 L N -0.802 120.500 121.223 0.132 0.000 2.156 284 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 284 L C 2.318 179.342 176.870 0.257 0.000 1.095 284 L CA 1.336 56.362 54.840 0.310 0.000 0.770 284 L CB -0.947 41.389 42.059 0.460 0.000 0.914 284 L HN 0.187 nan 8.230 nan 0.000 0.439 285 T N 0.481 115.195 114.554 0.266 0.000 2.684 285 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 285 T C 1.969 176.745 174.700 0.126 0.000 1.036 285 T CA 1.305 63.535 62.100 0.216 0.000 1.148 285 T CB -0.253 68.866 68.868 0.419 0.000 0.863 285 T HN 0.191 nan 8.240 nan 0.000 0.436 286 L N -0.324 120.942 121.223 0.072 0.000 2.017 286 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 286 L C 2.472 179.455 176.870 0.188 0.000 1.073 286 L CA 1.266 56.145 54.840 0.066 0.000 0.745 286 L CB -0.603 41.287 42.059 -0.281 0.000 0.894 286 L HN 0.187 nan 8.230 nan 0.000 0.432 287 F N 0.592 120.581 119.950 0.066 0.000 2.171 287 F HA -0.075 4.451 4.527 -0.002 0.000 0.300 287 F C 2.508 178.299 175.800 -0.016 0.000 1.090 287 F CA 0.952 58.990 58.000 0.063 0.000 1.293 287 F CB -1.607 37.453 39.000 0.100 0.000 1.013 287 F HN 0.016 nan 8.300 nan 0.000 0.486 288 G N -0.702 108.179 108.800 0.136 0.000 2.446 288 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.217 288 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.217 288 G C 1.637 176.387 174.900 -0.250 0.000 1.168 288 G CA 0.575 45.636 45.100 -0.065 0.000 0.771 288 G HN 0.236 nan 8.290 nan 0.000 0.551 289 F N 1.109 120.885 119.950 -0.290 0.000 2.234 289 F HA 0.075 4.600 4.527 -0.002 0.000 0.299 289 F C 2.491 177.996 175.800 -0.490 0.000 1.087 289 F CA 1.279 58.906 58.000 -0.622 0.000 1.340 289 F CB -0.138 38.023 39.000 -1.400 0.000 1.031 289 F HN 0.065 nan 8.300 nan 0.000 0.500 290 K N 1.013 121.414 120.400 0.001 0.000 2.057 290 K HA -0.111 4.207 4.320 -0.002 0.000 0.207 290 K C 1.893 178.547 176.600 0.090 0.000 1.049 290 K CA 1.513 57.955 56.287 0.258 0.000 0.931 290 K CB -0.787 31.934 32.500 0.367 0.000 0.714 290 K HN 0.277 nan 8.250 nan 0.000 0.440 291 L N 0.095 121.314 121.223 -0.007 0.000 2.093 291 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 291 L C 2.309 179.096 176.870 -0.139 0.000 1.085 291 L CA 0.643 55.435 54.840 -0.081 0.000 0.755 291 L CB -0.509 41.476 42.059 -0.123 0.000 0.904 291 L HN 0.175 nan 8.230 nan 0.000 0.435 292 L N -0.739 120.351 121.223 -0.222 0.000 2.027 292 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 292 L C 0.341 176.885 176.870 -0.544 0.000 1.074 292 L CA 1.778 56.347 54.840 -0.452 0.000 0.745 292 L CB -0.249 41.429 42.059 -0.635 0.000 0.898 292 L HN 0.123 nan 8.230 nan 0.000 0.433 293 Y N -0.153 120.190 120.300 0.072 0.000 2.747 293 Y HA 0.359 4.908 4.550 -0.002 0.000 0.362 293 Y C -1.617 174.366 175.900 0.139 0.000 1.026 293 Y CA -2.678 55.502 58.100 0.132 0.000 1.135 293 Y CB -0.207 38.361 38.460 0.180 0.000 1.175 293 Y HN 0.125 nan 8.280 nan 0.000 0.643 294 P HA -0.186 nan 4.420 nan 0.000 0.217 294 P C 0.518 177.845 177.300 0.044 0.000 1.148 294 P CA 1.666 64.825 63.100 0.099 0.000 0.828 294 P CB 0.580 32.308 31.700 0.046 0.000 0.783 295 D N -1.892 118.530 120.400 0.037 0.000 2.340 295 D HA -0.027 4.612 4.640 -0.002 0.000 0.220 295 D C 0.598 176.599 176.300 -0.497 0.000 1.039 295 D CA 0.725 54.617 54.000 -0.180 0.000 0.866 295 D CB -0.108 40.555 40.800 -0.229 0.000 0.913 295 D HN 0.442 nan 8.370 nan 0.000 0.523 296 H N -1.670 117.390 119.070 -0.017 0.000 3.182 296 H HA 0.232 4.786 4.556 -0.002 0.000 0.254 296 H C -0.976 174.328 175.328 -0.039 0.000 1.197 296 H CA -0.291 55.745 56.048 -0.020 0.000 1.061 296 H CB 0.545 30.333 29.762 0.044 0.000 1.722 296 H HN -0.096 nan 8.280 nan 0.000 0.662 297 F N 1.608 121.404 119.950 -0.256 0.000 2.553 297 F HA 0.403 4.929 4.527 -0.002 0.000 0.335 297 F C -1.105 174.590 175.800 -0.176 0.000 1.148 297 F CA -0.637 57.341 58.000 -0.036 0.000 0.963 297 F CB 0.783 39.890 39.000 0.177 0.000 1.217 297 F HN 0.067 nan 8.300 nan 0.000 0.441 298 H N 5.616 124.638 119.070 -0.080 0.000 2.538 298 H HA 0.689 5.244 4.556 -0.002 0.000 0.353 298 H C -1.128 174.220 175.328 0.034 0.000 1.109 298 H CA -0.797 55.276 56.048 0.042 0.000 1.192 298 H CB 2.001 31.796 29.762 0.054 0.000 1.555 298 H HN 0.479 nan 8.280 nan 0.000 0.518 299 L N 4.023 125.416 121.223 0.282 0.000 2.356 299 L HA 0.478 4.817 4.340 -0.002 0.000 0.277 299 L C -0.925 176.178 176.870 0.388 0.000 0.996 299 L CA -0.554 54.483 54.840 0.329 0.000 0.822 299 L CB 1.637 43.834 42.059 0.229 0.000 1.256 299 L HN 0.353 nan 8.230 nan 0.000 0.413 300 L N 2.501 123.982 121.223 0.430 0.000 2.342 300 L HA 0.576 4.915 4.340 -0.002 0.000 0.271 300 L C 0.106 177.090 176.870 0.190 0.000 1.008 300 L CA -0.784 54.210 54.840 0.257 0.000 0.818 300 L CB 2.232 44.385 42.059 0.156 0.000 1.296 300 L HN 0.596 nan 8.230 nan 0.000 0.427 301 R N 0.399 120.953 120.500 0.089 0.000 2.537 301 R HA 0.377 4.715 4.340 -0.002 0.000 0.280 301 R C -0.013 176.113 176.300 -0.291 0.000 1.058 301 R CA 0.059 56.119 56.100 -0.068 0.000 1.057 301 R CB 0.925 31.222 30.300 -0.005 0.000 0.973 301 R HN 0.842 nan 8.270 nan 0.000 0.438 302 G N 1.416 109.860 108.800 -0.593 0.000 2.509 302 G HA2 0.032 3.991 3.960 -0.002 0.000 0.328 302 G HA3 0.032 3.991 3.960 -0.002 0.000 0.328 302 G C 0.504 174.990 174.900 -0.689 0.000 1.194 302 G CA -0.715 43.809 45.100 -0.961 0.000 0.967 302 G HN 0.827 nan 8.290 nan 0.000 0.488 303 N N -0.644 117.590 118.700 -0.777 0.000 2.364 303 N HA -0.173 4.566 4.740 -0.002 0.000 0.183 303 N C 1.016 176.243 175.510 -0.473 0.000 1.022 303 N CA 1.233 53.855 53.050 -0.715 0.000 0.883 303 N CB -0.332 37.197 38.487 -1.596 0.000 0.965 303 N HN 0.639 nan 8.380 nan 0.000 0.438 304 H N -0.142 118.675 119.070 -0.421 0.000 2.547 304 H HA 0.146 4.701 4.556 -0.002 0.000 0.266 304 H C 0.042 175.211 175.328 -0.265 0.000 0.988 304 H CA 0.246 56.163 56.048 -0.217 0.000 1.147 304 H CB 0.446 30.131 29.762 -0.127 0.000 1.365 304 H HN 0.284 nan 8.280 nan 0.000 0.589 305 E N 1.418 121.409 120.200 -0.348 0.000 2.325 305 E HA 0.065 4.413 4.350 -0.002 0.000 0.295 305 E C -0.044 176.555 176.600 -0.001 0.000 1.461 305 E CA -0.222 55.884 56.400 -0.490 0.000 1.698 305 E CB 0.193 29.407 29.700 -0.810 0.000 1.496 305 E HN 0.359 nan 8.360 nan 0.000 0.474 306 T N -3.750 110.906 114.554 0.171 0.000 2.868 306 T HA 0.264 4.612 4.350 -0.002 0.000 0.306 306 T C 0.359 175.269 174.700 0.351 0.000 1.224 306 T CA -0.928 61.326 62.100 0.256 0.000 1.012 306 T CB 1.623 70.600 68.868 0.183 0.000 1.221 306 T HN -0.242 nan 8.240 nan 0.000 0.499 307 D N 1.105 121.705 120.400 0.335 0.000 2.084 307 D HA -0.102 4.536 4.640 -0.002 0.000 0.194 307 D C 1.859 178.341 176.300 0.304 0.000 0.990 307 D CA 1.267 55.492 54.000 0.375 0.000 0.826 307 D CB -0.379 40.600 40.800 0.298 0.000 0.971 307 D HN 0.520 nan 8.370 nan 0.000 0.453 308 N N 0.204 119.046 118.700 0.235 0.000 2.049 308 N HA -0.160 4.579 4.740 -0.002 0.000 0.198 308 N C 1.745 177.396 175.510 0.234 0.000 1.030 308 N CA 1.084 54.254 53.050 0.201 0.000 0.870 308 N CB -0.273 38.326 38.487 0.186 0.000 1.045 308 N HN 0.174 nan 8.380 nan 0.000 0.434 309 M N 0.451 120.215 119.600 0.273 0.000 2.175 309 M HA -0.035 4.444 4.480 -0.002 0.000 0.264 309 M C 1.588 178.138 176.300 0.417 0.000 1.063 309 M CA 1.017 56.515 55.300 0.329 0.000 1.119 309 M CB -1.284 31.346 32.600 0.050 0.000 1.377 309 M HN 0.247 nan 8.290 nan 0.000 0.415 310 N N -0.075 118.866 118.700 0.401 0.000 2.166 310 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 310 N C 1.678 177.336 175.510 0.247 0.000 1.019 310 N CA 0.911 54.232 53.050 0.453 0.000 0.856 310 N CB 0.020 38.914 38.487 0.678 0.000 0.993 310 N HN 0.420 nan 8.380 nan 0.000 0.426 311 Q N 0.614 120.513 119.800 0.165 0.000 2.119 311 Q HA -0.067 4.272 4.340 -0.002 0.000 0.201 311 Q C 2.012 178.018 176.000 0.011 0.000 0.972 311 Q CA 1.004 56.830 55.803 0.037 0.000 0.847 311 Q CB -0.113 28.653 28.738 0.046 0.000 0.903 311 Q HN 0.563 nan 8.270 nan 0.000 0.433 312 I N -1.324 119.252 120.570 0.010 0.000 2.585 312 I HA -0.138 4.031 4.170 -0.002 0.000 0.254 312 I C 1.008 176.970 176.117 -0.259 0.000 1.129 312 I CA 0.713 61.893 61.300 -0.200 0.000 1.455 312 I CB 0.060 37.805 38.000 -0.426 0.000 1.111 312 I HN 0.022 nan 8.210 nan 0.000 0.433 313 Y N 0.539 120.939 120.300 0.166 0.000 2.524 313 Y HA 0.363 4.911 4.550 -0.002 0.000 0.266 313 Y C 1.500 177.501 175.900 0.168 0.000 1.180 313 Y CA 0.312 58.519 58.100 0.179 0.000 1.244 313 Y CB 0.720 39.354 38.460 0.290 0.000 1.125 313 Y HN 0.227 nan 8.280 nan 0.000 0.524 314 G N -0.854 108.098 108.800 0.253 0.000 2.699 314 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.198 314 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.198 314 G C 0.966 176.000 174.900 0.222 0.000 1.033 314 G CA 0.163 45.396 45.100 0.222 0.000 0.728 314 G HN 0.247 nan 8.290 nan 0.000 0.484 315 F N 2.159 122.183 119.950 0.125 0.000 2.146 315 F HA 0.209 4.735 4.527 -0.002 0.000 0.298 315 F C 2.304 178.106 175.800 0.004 0.000 1.096 315 F CA 2.298 60.352 58.000 0.090 0.000 1.275 315 F CB -0.083 39.036 39.000 0.199 0.000 1.008 315 F HN 0.379 nan 8.300 nan 0.000 0.480 316 E N -0.154 119.919 120.200 -0.212 0.000 2.058 316 E HA -0.175 4.173 4.350 -0.002 0.000 0.194 316 E C 2.507 178.828 176.600 -0.465 0.000 0.997 316 E CA 1.318 57.274 56.400 -0.740 0.000 0.801 316 E CB -0.816 28.370 29.700 -0.857 0.000 0.746 316 E HN 0.480 nan 8.360 nan 0.000 0.450 317 G N 1.021 109.678 108.800 -0.239 0.000 2.476 317 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.218 317 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.218 317 G C 1.443 176.217 174.900 -0.210 0.000 1.164 317 G CA 1.116 46.142 45.100 -0.123 0.000 0.768 317 G HN 0.444 nan 8.290 nan 0.000 0.560 318 E N -0.243 119.759 120.200 -0.329 0.000 2.038 318 E HA -0.127 4.221 4.350 -0.002 0.000 0.195 318 E C 2.708 178.987 176.600 -0.535 0.000 1.000 318 E CA 1.413 57.380 56.400 -0.721 0.000 0.803 318 E CB -0.114 29.253 29.700 -0.556 0.000 0.750 318 E HN 0.269 nan 8.360 nan 0.000 0.448 319 V N 1.251 120.894 119.914 -0.451 0.000 2.427 319 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 319 V C 2.221 178.293 176.094 -0.038 0.000 1.051 319 V CA 1.954 64.148 62.300 -0.176 0.000 1.048 319 V CB -0.453 31.270 31.823 -0.166 0.000 0.666 319 V HN 0.226 nan 8.190 nan 0.000 0.456 320 K N 0.512 120.843 120.400 -0.115 0.000 2.097 320 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 320 K C 2.280 178.840 176.600 -0.065 0.000 1.049 320 K CA 1.495 57.751 56.287 -0.053 0.000 0.933 320 K CB -0.368 32.085 32.500 -0.077 0.000 0.717 320 K HN 0.486 nan 8.250 nan 0.000 0.442 321 A N 1.482 124.220 122.820 -0.135 0.000 1.968 321 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 321 A C 1.775 179.262 177.584 -0.161 0.000 1.169 321 A CA 1.269 53.239 52.037 -0.112 0.000 0.638 321 A CB -0.065 18.888 19.000 -0.079 0.000 0.812 321 A HN 0.152 nan 8.150 nan 0.000 0.446 322 K N -2.576 117.662 120.400 -0.269 0.000 2.242 322 K HA 0.170 4.489 4.320 -0.002 0.000 0.200 322 K C 0.368 176.627 176.600 -0.568 0.000 1.050 322 K CA 0.734 56.762 56.287 -0.431 0.000 0.981 322 K CB 0.086 32.254 32.500 -0.552 0.000 0.795 322 K HN 0.580 nan 8.250 nan 0.000 0.477 323 Y N -0.502 119.782 120.300 -0.026 0.000 2.794 323 Y HA 0.173 4.722 4.550 -0.002 0.000 0.215 323 Y C 0.681 176.578 175.900 -0.005 0.000 2.025 323 Y CA -0.619 57.480 58.100 -0.002 0.000 1.160 323 Y CB 0.215 38.700 38.460 0.042 0.000 1.306 323 Y HN -0.163 nan 8.280 nan 0.000 0.472 324 T N -2.327 112.367 114.554 0.233 0.000 2.838 324 T HA 0.664 5.013 4.350 -0.002 0.000 0.292 324 T C 0.673 175.451 174.700 0.130 0.000 1.113 324 T CA -0.270 61.903 62.100 0.123 0.000 1.008 324 T CB 1.459 70.379 68.868 0.087 0.000 1.259 324 T HN 0.552 nan 8.240 nan 0.000 0.520 325 A N 0.063 122.943 122.820 0.101 0.000 1.902 325 A HA -0.071 4.247 4.320 -0.002 0.000 0.217 325 A C 2.294 179.966 177.584 0.147 0.000 1.181 325 A CA 1.706 53.823 52.037 0.133 0.000 0.623 325 A CB -1.205 17.850 19.000 0.091 0.000 0.818 325 A HN 0.880 nan 8.150 nan 0.000 0.443 326 Q N -1.833 118.020 119.800 0.089 0.000 2.135 326 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 326 Q C 2.080 178.104 176.000 0.040 0.000 0.981 326 Q CA 1.752 57.589 55.803 0.057 0.000 0.856 326 Q CB -0.252 28.502 28.738 0.026 0.000 0.902 326 Q HN 0.683 nan 8.270 nan 0.000 0.425 327 M N -0.533 119.100 119.600 0.056 0.000 2.132 327 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 327 M C 1.803 178.150 176.300 0.078 0.000 1.065 327 M CA 1.425 56.723 55.300 -0.003 0.000 1.122 327 M CB -0.439 32.161 32.600 0.000 0.000 1.365 327 M HN 0.196 nan 8.290 nan 0.000 0.411 328 Y N 1.273 121.636 120.300 0.104 0.000 2.114 328 Y HA -0.270 4.279 4.550 -0.002 0.000 0.282 328 Y C 1.965 177.941 175.900 0.128 0.000 1.165 328 Y CA 2.285 60.467 58.100 0.136 0.000 1.148 328 Y CB -0.328 38.156 38.460 0.040 0.000 0.972 328 Y HN 0.325 nan 8.280 nan 0.000 0.504 329 E N -0.077 120.065 120.200 -0.097 0.000 2.153 329 E HA -0.186 4.162 4.350 -0.002 0.000 0.194 329 E C 2.210 178.709 176.600 -0.168 0.000 0.988 329 E CA 1.047 57.362 56.400 -0.142 0.000 0.811 329 E CB -0.831 28.872 29.700 0.005 0.000 0.746 329 E HN 0.476 nan 8.360 nan 0.000 0.466 330 L N 0.313 121.445 121.223 -0.151 0.000 2.017 330 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 330 L C 2.163 178.869 176.870 -0.274 0.000 1.073 330 L CA 1.473 56.194 54.840 -0.198 0.000 0.745 330 L CB -0.773 41.151 42.059 -0.224 0.000 0.894 330 L HN -0.092 nan 8.230 nan 0.000 0.432 331 F N -0.384 119.382 119.950 -0.306 0.000 2.091 331 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 331 F C 3.018 178.405 175.800 -0.688 0.000 1.103 331 F CA 1.892 59.606 58.000 -0.476 0.000 1.228 331 F CB -1.310 37.456 39.000 -0.390 0.000 0.984 331 F HN 0.224 nan 8.300 nan 0.000 0.477 332 S N -0.244 115.227 115.700 -0.382 0.000 2.368 332 S HA -0.283 4.186 4.470 -0.002 0.000 0.226 332 S C 2.022 176.599 174.600 -0.039 0.000 1.044 332 S CA 2.056 60.138 58.200 -0.197 0.000 1.062 332 S CB -0.411 62.654 63.200 -0.226 0.000 0.931 332 S HN 0.520 nan 8.310 nan 0.000 0.440 333 E N -0.265 119.900 120.200 -0.058 0.000 2.153 333 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 333 E C 2.113 178.777 176.600 0.106 0.000 0.988 333 E CA 1.322 57.735 56.400 0.021 0.000 0.811 333 E CB -0.126 29.587 29.700 0.021 0.000 0.746 333 E HN 0.421 nan 8.360 nan 0.000 0.466 334 V N 0.720 120.661 119.914 0.045 0.000 2.453 334 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 334 V C 1.861 178.160 176.094 0.343 0.000 1.048 334 V CA 1.228 63.598 62.300 0.116 0.000 1.049 334 V CB -0.456 31.315 31.823 -0.087 0.000 0.672 334 V HN 0.204 nan 8.190 nan 0.000 0.457 335 F N 1.065 121.179 119.950 0.274 0.000 2.161 335 F HA -0.147 4.379 4.527 -0.002 0.000 0.300 335 F C 2.451 178.348 175.800 0.161 0.000 1.089 335 F CA 1.142 59.307 58.000 0.275 0.000 1.282 335 F CB -1.047 38.102 39.000 0.248 0.000 1.010 335 F HN 0.302 nan 8.300 nan 0.000 0.485 336 E N -1.644 118.703 120.200 0.245 0.000 2.209 336 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 336 E C 1.877 178.379 176.600 -0.163 0.000 0.993 336 E CA 1.435 57.818 56.400 -0.029 0.000 0.819 336 E CB -0.397 29.185 29.700 -0.195 0.000 0.745 336 E HN 0.523 nan 8.360 nan 0.000 0.477 337 W N 0.786 122.170 121.300 0.141 0.000 3.003 337 W HA 0.158 4.817 4.660 -0.002 0.000 0.257 337 W C 0.201 176.800 176.519 0.134 0.000 1.308 337 W CA -0.607 56.802 57.345 0.107 0.000 1.529 337 W CB 0.196 29.689 29.460 0.055 0.000 1.115 337 W HN -0.094 nan 8.180 nan 0.000 0.659 338 L N 3.018 124.456 121.223 0.358 0.000 2.601 338 L HA -0.004 4.335 4.340 -0.002 0.000 0.277 338 L C -1.686 175.328 176.870 0.241 0.000 1.219 338 L CA -1.448 53.581 54.840 0.316 0.000 0.915 338 L CB -0.224 42.031 42.059 0.327 0.000 1.160 338 L HN -0.402 nan 8.230 nan 0.000 0.494 339 P HA -0.016 nan 4.420 nan 0.000 0.270 339 P C 0.485 177.868 177.300 0.138 0.000 1.227 339 P CA 0.004 63.211 63.100 0.178 0.000 0.788 339 P CB 0.581 32.382 31.700 0.167 0.000 0.926 340 L N -0.480 120.810 121.223 0.111 0.000 2.515 340 L HA 0.425 4.763 4.340 -0.002 0.000 0.223 340 L C 0.904 177.819 176.870 0.075 0.000 1.079 340 L CA 0.332 55.223 54.840 0.085 0.000 0.857 340 L CB -0.024 42.087 42.059 0.087 0.000 1.050 340 L HN 0.378 nan 8.230 nan 0.000 0.476 341 A N -0.075 122.793 122.820 0.080 0.000 2.612 341 A HA 0.638 4.957 4.320 -0.002 0.000 0.293 341 A C -1.564 176.047 177.584 0.044 0.000 1.075 341 A CA -0.364 51.711 52.037 0.063 0.000 0.680 341 A CB 1.785 20.834 19.000 0.082 0.000 1.279 341 A HN 0.026 nan 8.150 nan 0.000 0.411 342 Q N -0.085 119.723 119.800 0.014 0.000 2.331 342 Q HA 0.592 4.931 4.340 -0.002 0.000 0.272 342 Q C -1.693 174.285 176.000 -0.037 0.000 1.062 342 Q CA -0.498 55.286 55.803 -0.031 0.000 0.806 342 Q CB 2.298 30.985 28.738 -0.085 0.000 1.312 342 Q HN 1.095 nan 8.270 nan 0.000 0.431 343 C N 5.653 124.926 119.300 -0.045 0.000 2.369 343 C HA 0.669 5.128 4.460 -0.002 0.000 0.322 343 C C -0.932 174.018 174.990 -0.067 0.000 1.258 343 C CA -0.567 58.425 59.018 -0.044 0.000 1.487 343 C CB 0.160 27.890 27.740 -0.017 0.000 2.165 343 C HN 0.747 nan 8.230 nan 0.000 0.483 344 I N 6.856 127.379 120.570 -0.079 0.000 2.339 344 I HA 0.349 4.517 4.170 -0.002 0.000 0.290 344 I C 0.436 176.518 176.117 -0.057 0.000 0.994 344 I CA 0.071 61.327 61.300 -0.073 0.000 1.191 344 I CB 0.898 38.851 38.000 -0.079 0.000 1.343 344 I HN 0.797 nan 8.210 nan 0.000 0.458 345 N N 4.507 123.183 118.700 -0.039 0.000 2.693 345 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 345 N C 1.159 176.653 175.510 -0.026 0.000 1.119 345 N CA 1.313 54.348 53.050 -0.026 0.000 0.717 345 N CB -1.351 37.124 38.487 -0.018 0.000 1.071 345 N HN 1.102 nan 8.380 nan 0.000 0.555 346 G N -1.432 107.349 108.800 -0.031 0.000 2.212 346 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.267 346 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.267 346 G C 1.014 175.893 174.900 -0.035 0.000 1.002 346 G CA 1.257 46.339 45.100 -0.030 0.000 0.729 346 G HN 0.455 nan 8.290 nan 0.000 0.517 347 K N -1.491 118.881 120.400 -0.047 0.000 2.462 347 K HA 0.312 4.631 4.320 -0.002 0.000 0.201 347 K C 0.630 177.154 176.600 -0.127 0.000 1.268 347 K CA 0.581 56.837 56.287 -0.052 0.000 0.933 347 K CB 1.008 33.493 32.500 -0.025 0.000 1.162 347 K HN 0.329 nan 8.250 nan 0.000 0.527 348 V N 3.096 122.897 119.914 -0.188 0.000 2.378 348 V HA 0.332 4.451 4.120 -0.002 0.000 0.288 348 V C -0.743 175.236 176.094 -0.191 0.000 1.016 348 V CA -0.996 61.092 62.300 -0.353 0.000 0.840 348 V CB 1.640 33.160 31.823 -0.504 0.000 0.994 348 V HN 0.015 nan 8.190 nan 0.000 0.431 349 L N 6.982 128.124 121.223 -0.136 0.000 2.295 349 L HA 0.671 5.010 4.340 -0.002 0.000 0.285 349 L C -0.521 176.324 176.870 -0.041 0.000 1.035 349 L CA 0.186 55.011 54.840 -0.024 0.000 0.806 349 L CB 1.126 43.254 42.059 0.114 0.000 1.214 349 L HN 0.539 nan 8.230 nan 0.000 0.426 350 I N 7.034 127.589 120.570 -0.025 0.000 2.465 350 I HA 0.565 4.734 4.170 -0.002 0.000 0.291 350 I C -0.228 175.889 176.117 0.001 0.000 1.014 350 I CA -0.484 60.807 61.300 -0.014 0.000 1.093 350 I CB 1.668 39.658 38.000 -0.017 0.000 1.267 350 I HN 0.625 nan 8.210 nan 0.000 0.431 351 M N 3.819 123.413 119.600 -0.010 0.000 2.578 351 M HA 0.372 4.851 4.480 -0.002 0.000 0.276 351 M C -0.147 176.138 176.300 -0.025 0.000 1.245 351 M CA -0.572 54.717 55.300 -0.018 0.000 0.871 351 M CB 1.675 34.235 32.600 -0.067 0.000 1.722 351 M HN 0.639 nan 8.290 nan 0.000 0.473 352 H N 1.991 120.988 119.070 -0.121 0.000 2.270 352 H HA 0.138 4.693 4.556 -0.002 0.000 0.299 352 H C 1.423 176.641 175.328 -0.184 0.000 1.077 352 H CA 3.628 59.576 56.048 -0.166 0.000 1.294 352 H CB 0.002 29.603 29.762 -0.267 0.000 1.371 352 H HN 0.871 nan 8.280 nan 0.000 0.491 353 G N -1.903 106.671 108.800 -0.377 0.000 2.724 353 G HA2 0.445 4.403 3.960 -0.002 0.000 0.217 353 G HA3 0.445 4.403 3.960 -0.002 0.000 0.217 353 G C 0.571 175.393 174.900 -0.131 0.000 1.251 353 G CA 0.465 45.306 45.100 -0.432 0.000 0.867 353 G HN 0.832 nan 8.290 nan 0.000 0.590 354 G N -1.279 107.405 108.800 -0.192 0.000 2.498 354 G HA2 0.365 4.323 3.960 -0.002 0.000 0.181 354 G HA3 0.365 4.323 3.960 -0.002 0.000 0.181 354 G C -0.800 173.630 174.900 -0.784 0.000 1.169 354 G CA -0.473 44.487 45.100 -0.232 0.000 0.992 354 G HN 0.314 nan 8.290 nan 0.000 0.490 355 L N -0.563 119.827 121.223 -1.389 0.000 2.891 355 L HA 0.697 5.036 4.340 -0.002 0.000 0.216 355 L C -0.087 175.977 176.870 -1.343 0.000 1.209 355 L CA -0.715 53.138 54.840 -1.645 0.000 0.957 355 L CB 0.381 41.469 42.059 -1.619 0.000 1.876 355 L HN 0.391 nan 8.230 nan 0.000 0.532 356 F N -1.598 118.069 119.950 -0.471 0.000 2.541 356 F HA 0.204 4.730 4.527 -0.002 0.000 0.331 356 F C 1.096 176.851 175.800 -0.075 0.000 1.057 356 F CA -0.564 57.322 58.000 -0.190 0.000 0.975 356 F CB 1.447 40.374 39.000 -0.122 0.000 1.246 356 F HN 0.356 nan 8.300 nan 0.000 0.484 357 S N -1.561 114.246 115.700 0.179 0.000 2.575 357 S HA 0.244 4.713 4.470 -0.002 0.000 0.215 357 S C -0.275 174.400 174.600 0.124 0.000 0.966 357 S CA -0.131 58.146 58.200 0.130 0.000 0.911 357 S CB -0.774 62.490 63.200 0.107 0.000 0.780 357 S HN 0.629 nan 8.310 nan 0.000 0.514 358 E N 1.066 121.355 120.200 0.148 0.000 2.317 358 E HA 0.507 4.856 4.350 -0.002 0.000 0.270 358 E C -1.535 175.135 176.600 0.116 0.000 0.885 358 E CA -0.898 55.564 56.400 0.103 0.000 0.760 358 E CB 0.781 30.521 29.700 0.067 0.000 1.227 358 E HN 0.017 nan 8.360 nan 0.000 0.434 359 D N 0.640 121.096 120.400 0.092 0.000 2.362 359 D HA 0.363 5.002 4.640 -0.002 0.000 0.242 359 D C 1.119 177.456 176.300 0.061 0.000 1.132 359 D CA 1.085 55.143 54.000 0.095 0.000 0.907 359 D CB 1.222 42.069 40.800 0.078 0.000 1.195 359 D HN 0.728 nan 8.370 nan 0.000 0.429 360 G N 0.061 108.903 108.800 0.070 0.000 2.157 360 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.248 360 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.248 360 G C 0.278 175.165 174.900 -0.022 0.000 0.979 360 G CA 0.075 45.186 45.100 0.018 0.000 0.650 360 G HN 0.464 nan 8.290 nan 0.000 0.529 361 V N 2.013 121.911 119.914 -0.026 0.000 2.637 361 V HA 0.551 4.670 4.120 -0.002 0.000 0.296 361 V C 1.189 177.242 176.094 -0.069 0.000 1.046 361 V CA 0.745 62.942 62.300 -0.171 0.000 1.066 361 V CB 1.116 32.538 31.823 -0.668 0.000 0.968 361 V HN 0.812 nan 8.190 nan 0.000 0.483 362 T N 1.935 116.421 114.554 -0.114 0.000 2.949 362 T HA 0.567 4.916 4.350 -0.002 0.000 0.287 362 T C 0.956 175.623 174.700 -0.056 0.000 1.034 362 T CA -0.838 61.190 62.100 -0.120 0.000 1.018 362 T CB 1.301 70.105 68.868 -0.106 0.000 1.135 362 T HN 0.257 nan 8.240 nan 0.000 0.532 363 L N 0.047 121.233 121.223 -0.061 0.000 2.127 363 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 363 L C 2.396 179.267 176.870 0.002 0.000 1.089 363 L CA 1.702 56.546 54.840 0.007 0.000 0.757 363 L CB -0.537 41.511 42.059 -0.017 0.000 0.899 363 L HN 0.804 nan 8.230 nan 0.000 0.434 364 D N -0.241 120.144 120.400 -0.025 0.000 2.183 364 D HA -0.175 4.464 4.640 -0.002 0.000 0.203 364 D C 1.714 178.004 176.300 -0.016 0.000 0.969 364 D CA 0.820 54.811 54.000 -0.016 0.000 0.842 364 D CB 0.148 40.935 40.800 -0.022 0.000 0.957 364 D HN 0.187 nan 8.370 nan 0.000 0.484 365 D N -0.051 120.326 120.400 -0.039 0.000 2.123 365 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 365 D C 2.196 178.479 176.300 -0.029 0.000 0.992 365 D CA 0.699 54.667 54.000 -0.054 0.000 0.833 365 D CB -0.179 40.551 40.800 -0.117 0.000 0.954 365 D HN 0.390 nan 8.370 nan 0.000 0.455 366 I N 0.429 120.998 120.570 -0.002 0.000 2.179 366 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 366 I C 2.607 178.759 176.117 0.059 0.000 1.088 366 I CA 0.784 62.119 61.300 0.058 0.000 1.357 366 I CB -0.196 37.883 38.000 0.131 0.000 1.051 366 I HN -0.111 nan 8.210 nan 0.000 0.409 367 R N 1.429 121.957 120.500 0.046 0.000 2.105 367 R HA -0.165 4.174 4.340 -0.002 0.000 0.239 367 R C 2.004 178.332 176.300 0.047 0.000 1.135 367 R CA 1.499 57.627 56.100 0.047 0.000 0.967 367 R CB 0.015 30.335 30.300 0.032 0.000 0.861 367 R HN 0.276 nan 8.270 nan 0.000 0.442 368 K N -0.259 120.160 120.400 0.033 0.000 2.426 368 K HA 0.104 4.423 4.320 -0.002 0.000 0.193 368 K C 0.145 176.766 176.600 0.035 0.000 1.028 368 K CA -0.053 56.253 56.287 0.031 0.000 1.047 368 K CB 0.241 32.750 32.500 0.014 0.000 0.821 368 K HN 0.172 nan 8.250 nan 0.000 0.513 369 I N 2.559 123.152 120.570 0.040 0.000 2.775 369 I HA -0.121 4.048 4.170 -0.002 0.000 0.290 369 I C 0.687 176.829 176.117 0.043 0.000 1.203 369 I CA 0.397 61.721 61.300 0.041 0.000 1.433 369 I CB 0.271 38.304 38.000 0.056 0.000 1.354 369 I HN 0.153 nan 8.210 nan 0.000 0.579 370 E N 7.705 127.921 120.200 0.027 0.000 2.028 370 E HA 0.178 4.527 4.350 -0.002 0.000 0.266 370 E C 0.710 177.291 176.600 -0.031 0.000 0.962 370 E CA -0.696 55.711 56.400 0.012 0.000 0.784 370 E CB 0.616 30.325 29.700 0.016 0.000 1.114 370 E HN 0.658 nan 8.360 nan 0.000 0.414 371 R N 3.321 123.788 120.500 -0.055 0.000 2.312 371 R HA 0.047 4.386 4.340 -0.002 0.000 0.205 371 R C -0.108 176.067 176.300 -0.209 0.000 0.904 371 R CA -0.167 55.889 56.100 -0.072 0.000 1.052 371 R CB -0.174 30.123 30.300 -0.004 0.000 1.014 371 R HN 0.258 nan 8.270 nan 0.000 0.503 372 N N 2.927 121.373 118.700 -0.422 0.000 2.819 372 N HA 0.006 4.745 4.740 -0.002 0.000 0.284 372 N C -0.800 174.486 175.510 -0.373 0.000 1.196 372 N CA -0.233 52.388 53.050 -0.717 0.000 1.114 372 N CB 0.127 37.730 38.487 -1.475 0.000 1.437 372 N HN 0.487 nan 8.380 nan 0.000 0.518 373 R N -1.341 119.033 120.500 -0.210 0.000 2.741 373 R HA 0.265 4.604 4.340 -0.002 0.000 0.276 373 R C -1.329 174.958 176.300 -0.023 0.000 1.028 373 R CA -0.952 55.092 56.100 -0.093 0.000 0.865 373 R CB 0.494 30.756 30.300 -0.063 0.000 1.268 373 R HN -0.080 nan 8.270 nan 0.000 0.475 374 Q N 1.570 121.382 119.800 0.021 0.000 2.314 374 Q HA 0.317 4.656 4.340 -0.002 0.000 0.258 374 Q C -2.056 173.983 176.000 0.065 0.000 0.954 374 Q CA -1.776 54.068 55.803 0.067 0.000 0.890 374 Q CB 0.916 29.704 28.738 0.084 0.000 1.210 374 Q HN 0.408 nan 8.270 nan 0.000 0.410 375 P HA 0.132 nan 4.420 nan 0.000 0.269 375 P C -2.325 175.020 177.300 0.076 0.000 1.215 375 P CA -0.950 62.208 63.100 0.096 0.000 0.780 375 P CB -0.299 31.499 31.700 0.163 0.000 0.898 376 P HA 0.132 nan 4.420 nan 0.000 0.277 376 P C 0.259 177.568 177.300 0.016 0.000 1.271 376 P CA -0.107 63.014 63.100 0.035 0.000 0.795 376 P CB 0.589 32.308 31.700 0.032 0.000 1.101 377 D N -1.300 119.094 120.400 -0.010 0.000 2.263 377 D HA -0.048 4.591 4.640 -0.002 0.000 0.208 377 D C 0.898 177.170 176.300 -0.047 0.000 0.971 377 D CA 1.328 55.299 54.000 -0.049 0.000 0.867 377 D CB 0.006 40.782 40.800 -0.041 0.000 0.929 377 D HN 0.499 nan 8.370 nan 0.000 0.492 378 S N -2.338 113.359 115.700 -0.004 0.000 2.611 378 S HA 0.626 5.095 4.470 -0.002 0.000 0.268 378 S C -0.041 174.588 174.600 0.048 0.000 1.156 378 S CA -0.173 58.037 58.200 0.017 0.000 0.817 378 S CB 2.041 65.248 63.200 0.011 0.000 1.122 378 S HN 0.440 nan 8.310 nan 0.000 0.466 379 G N 0.964 109.806 108.800 0.071 0.000 2.603 379 G HA2 0.087 4.046 3.960 -0.002 0.000 0.686 379 G HA3 0.087 4.046 3.960 -0.002 0.000 0.686 379 G C -2.405 172.588 174.900 0.154 0.000 1.286 379 G CA -0.167 44.988 45.100 0.091 0.000 0.871 379 G HN 0.701 nan 8.290 nan 0.000 0.568 380 P HA -0.195 nan 4.420 nan 0.000 0.215 380 P C 2.127 179.618 177.300 0.319 0.000 1.157 380 P CA 2.287 65.591 63.100 0.340 0.000 0.874 380 P CB -0.059 31.707 31.700 0.110 0.000 0.790 381 M N -0.722 118.989 119.600 0.185 0.000 2.108 381 M HA -0.199 4.279 4.480 -0.002 0.000 0.261 381 M C 2.387 178.779 176.300 0.154 0.000 1.066 381 M CA 2.029 57.417 55.300 0.147 0.000 1.107 381 M CB -0.850 31.811 32.600 0.101 0.000 1.356 381 M HN -0.007 nan 8.290 nan 0.000 0.406 382 C N 1.141 120.537 119.300 0.160 0.000 2.436 382 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 382 C C 2.219 177.342 174.990 0.221 0.000 1.241 382 C CA 1.784 60.924 59.018 0.204 0.000 1.721 382 C CB -1.248 26.558 27.740 0.109 0.000 2.043 382 C HN 0.630 nan 8.230 nan 0.000 0.472 383 D N 0.628 121.109 120.400 0.135 0.000 2.104 383 D HA -0.132 4.507 4.640 -0.002 0.000 0.194 383 D C 2.127 178.351 176.300 -0.126 0.000 0.994 383 D CA 1.406 55.414 54.000 0.013 0.000 0.830 383 D CB -0.650 40.112 40.800 -0.064 0.000 0.959 383 D HN 0.538 nan 8.370 nan 0.000 0.452 384 L N 0.286 121.429 121.223 -0.135 0.000 2.043 384 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 384 L C 2.548 179.339 176.870 -0.131 0.000 1.075 384 L CA 0.911 55.646 54.840 -0.175 0.000 0.752 384 L CB -0.319 41.730 42.059 -0.015 0.000 0.891 384 L HN 0.066 nan 8.230 nan 0.000 0.432 385 L N -2.943 118.243 121.223 -0.062 0.000 2.270 385 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 385 L C 1.752 178.339 176.870 -0.472 0.000 1.104 385 L CA 1.065 55.787 54.840 -0.196 0.000 0.804 385 L CB -0.223 41.747 42.059 -0.149 0.000 0.937 385 L HN 0.363 nan 8.230 nan 0.000 0.450 386 W N -0.933 120.246 121.300 -0.201 0.000 2.865 386 W HA 0.125 4.783 4.660 -0.002 0.000 0.300 386 W C 1.494 178.079 176.519 0.110 0.000 1.096 386 W CA -0.189 57.105 57.345 -0.086 0.000 1.524 386 W CB 0.419 29.902 29.460 0.039 0.000 0.991 386 W HN -0.087 nan 8.180 nan 0.000 0.571 387 S N 0.765 116.598 115.700 0.222 0.000 2.617 387 S HA 0.378 4.847 4.470 -0.002 0.000 0.269 387 S C -0.342 174.467 174.600 0.348 0.000 1.292 387 S CA -0.340 58.032 58.200 0.285 0.000 1.010 387 S CB 1.487 64.807 63.200 0.201 0.000 0.944 387 S HN -0.018 nan 8.310 nan 0.000 0.536 388 D N 1.597 122.152 120.400 0.259 0.000 2.671 388 D HA 0.470 5.108 4.640 -0.002 0.000 0.232 388 D C -2.806 173.205 176.300 -0.482 0.000 1.114 388 D CA -1.379 52.636 54.000 0.025 0.000 0.858 388 D CB 2.161 42.938 40.800 -0.038 0.000 1.544 388 D HN 0.391 nan 8.370 nan 0.000 0.471 389 P HA 0.087 nan 4.420 nan 0.000 0.275 389 P C -0.965 176.027 177.300 -0.513 0.000 1.228 389 P CA -0.172 62.209 63.100 -1.198 0.000 0.786 389 P CB 1.107 32.217 31.700 -0.983 0.000 0.927 390 Q N 2.802 122.436 119.800 -0.276 0.000 2.458 390 Q HA 0.521 4.860 4.340 -0.002 0.000 0.282 390 Q C -2.348 173.680 176.000 0.046 0.000 1.106 390 Q CA -2.155 53.587 55.803 -0.102 0.000 0.814 390 Q CB 1.609 30.299 28.738 -0.080 0.000 1.425 390 Q HN 0.118 nan 8.270 nan 0.000 0.437 391 P HA -0.143 nan 4.420 nan 0.000 0.220 391 P C -0.158 177.138 177.300 -0.006 0.000 1.152 391 P CA 1.165 64.284 63.100 0.030 0.000 0.812 391 P CB 0.231 31.927 31.700 -0.006 0.000 0.792 392 Q N 0.363 120.152 119.800 -0.019 0.000 2.227 392 Q HA 0.192 4.530 4.340 -0.002 0.000 0.245 392 Q C -0.261 175.718 176.000 -0.034 0.000 0.926 392 Q CA -0.725 55.063 55.803 -0.025 0.000 0.895 392 Q CB 0.415 29.143 28.738 -0.017 0.000 1.230 392 Q HN -0.061 nan 8.270 nan 0.000 0.450 393 N N 0.334 119.013 118.700 -0.034 0.000 2.395 393 N HA 0.349 5.087 4.740 -0.002 0.000 0.246 393 N C 0.528 176.038 175.510 -0.001 0.000 1.246 393 N CA 1.685 54.719 53.050 -0.027 0.000 0.879 393 N CB 0.384 38.861 38.487 -0.017 0.000 1.098 393 N HN 0.905 nan 8.380 nan 0.000 0.444 394 G N 0.718 109.530 108.800 0.020 0.000 2.352 394 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.324 394 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.324 394 G C -1.239 173.703 174.900 0.070 0.000 1.249 394 G CA -0.853 44.271 45.100 0.040 0.000 1.053 394 G HN 0.599 nan 8.290 nan 0.000 0.492 395 R N -0.579 119.964 120.500 0.071 0.000 2.686 395 R HA 0.738 5.077 4.340 -0.002 0.000 0.283 395 R C -0.894 175.442 176.300 0.060 0.000 0.978 395 R CA -0.668 55.486 56.100 0.090 0.000 0.897 395 R CB 2.207 32.571 30.300 0.106 0.000 1.192 395 R HN 0.580 nan 8.270 nan 0.000 0.457 396 S N 1.535 117.269 115.700 0.057 0.000 2.566 396 S HA 0.477 4.946 4.470 -0.002 0.000 0.298 396 S C 0.035 174.662 174.600 0.045 0.000 1.083 396 S CA -0.781 57.442 58.200 0.039 0.000 0.978 396 S CB 1.459 64.671 63.200 0.021 0.000 1.073 396 S HN 0.400 nan 8.310 nan 0.000 0.491 397 I N 2.442 123.032 120.570 0.033 0.000 2.668 397 I HA -0.004 4.165 4.170 -0.002 0.000 0.285 397 I C 0.953 177.088 176.117 0.030 0.000 1.168 397 I CA 0.264 61.582 61.300 0.030 0.000 1.424 397 I CB 0.634 38.645 38.000 0.018 0.000 1.377 397 I HN 0.552 nan 8.210 nan 0.000 0.560 398 S N 6.398 122.121 115.700 0.038 0.000 2.549 398 S HA 0.051 4.520 4.470 -0.002 0.000 0.283 398 S C 1.340 175.958 174.600 0.031 0.000 1.320 398 S CA -0.649 57.580 58.200 0.048 0.000 1.058 398 S CB 0.616 63.865 63.200 0.083 0.000 0.882 398 S HN 0.715 nan 8.310 nan 0.000 0.498 399 K N 4.159 124.575 120.400 0.027 0.000 2.442 399 K HA -0.043 4.275 4.320 -0.002 0.000 0.198 399 K C 1.379 178.000 176.600 0.036 0.000 1.042 399 K CA 0.786 57.086 56.287 0.021 0.000 0.958 399 K CB -0.108 32.397 32.500 0.008 0.000 0.766 399 K HN 0.583 nan 8.250 nan 0.000 0.474 400 R N 0.309 120.847 120.500 0.063 0.000 2.276 400 R HA 0.017 4.356 4.340 -0.002 0.000 0.203 400 R C 1.037 177.346 176.300 0.015 0.000 1.017 400 R CA 0.610 56.765 56.100 0.092 0.000 1.010 400 R CB -0.017 30.414 30.300 0.218 0.000 0.900 400 R HN 0.569 nan 8.270 nan 0.000 0.469 401 G N 0.813 109.603 108.800 -0.016 0.000 2.157 401 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.248 401 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.248 401 G C -0.152 174.663 174.900 -0.142 0.000 0.979 401 G CA 0.193 45.254 45.100 -0.066 0.000 0.650 401 G HN 0.340 nan 8.290 nan 0.000 0.529 402 V N -1.796 118.020 119.914 -0.162 0.000 3.048 402 V HA 0.825 4.944 4.120 -0.002 0.000 0.303 402 V C 0.569 176.611 176.094 -0.087 0.000 1.214 402 V CA 1.052 63.202 62.300 -0.251 0.000 0.984 402 V CB 1.340 32.748 31.823 -0.691 0.000 1.054 402 V HN 2.288 nan 8.190 nan 0.000 0.430 403 S N 2.729 118.404 115.700 -0.041 0.000 3.368 403 S HA -0.189 4.279 4.470 -0.002 0.000 0.632 403 S C 0.177 174.825 174.600 0.081 0.000 2.690 403 S CA 1.427 59.663 58.200 0.060 0.000 3.124 403 S CB -1.411 61.882 63.200 0.155 0.000 0.317 403 S HN 2.830 nan 8.310 nan 0.000 1.617 404 C N 0.560 119.936 119.300 0.128 0.000 3.236 404 C HA 0.872 5.331 4.460 -0.002 0.000 0.312 404 C C -0.845 174.244 174.990 0.164 0.000 1.374 404 C CA -0.755 58.338 59.018 0.126 0.000 1.455 404 C CB 0.973 28.790 27.740 0.129 0.000 1.834 404 C HN 0.974 nan 8.230 nan 0.000 0.460 405 Q N 0.722 120.591 119.800 0.114 0.000 2.230 405 Q HA 0.695 5.034 4.340 -0.002 0.000 0.253 405 Q C -1.052 175.022 176.000 0.124 0.000 0.919 405 Q CA -0.133 55.706 55.803 0.061 0.000 0.908 405 Q CB 1.626 30.355 28.738 -0.015 0.000 1.245 405 Q HN 0.705 nan 8.270 nan 0.000 0.437 406 F N -1.130 118.856 119.950 0.059 0.000 2.507 406 F HA 0.805 5.331 4.527 -0.002 0.000 0.325 406 F C 0.280 176.155 175.800 0.124 0.000 1.116 406 F CA -1.169 56.875 58.000 0.072 0.000 0.930 406 F CB 0.754 39.788 39.000 0.055 0.000 1.146 406 F HN 0.511 nan 8.300 nan 0.000 0.447 407 G N 1.892 110.768 108.800 0.126 0.000 2.588 407 G HA2 0.479 4.438 3.960 -0.002 0.000 0.281 407 G HA3 0.479 4.438 3.960 -0.002 0.000 0.281 407 G C -2.149 172.549 174.900 -0.337 0.000 1.236 407 G CA -1.767 43.291 45.100 -0.069 0.000 0.969 407 G HN 0.480 nan 8.290 nan 0.000 0.504 408 P HA -0.045 nan 4.420 nan 0.000 0.223 408 P C 1.070 178.244 177.300 -0.211 0.000 1.151 408 P CA 1.256 63.864 63.100 -0.820 0.000 0.787 408 P CB 0.109 31.499 31.700 -0.516 0.000 0.788 409 D N -0.112 120.226 120.400 -0.104 0.000 2.144 409 D HA -0.109 4.529 4.640 -0.002 0.000 0.200 409 D C 1.844 178.182 176.300 0.064 0.000 0.978 409 D CA 0.836 54.835 54.000 -0.002 0.000 0.833 409 D CB -1.408 39.396 40.800 0.007 0.000 0.961 409 D HN 0.037 nan 8.370 nan 0.000 0.470 410 V N 0.937 120.911 119.914 0.100 0.000 2.343 410 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 410 V C 2.625 178.844 176.094 0.208 0.000 1.051 410 V CA 2.203 64.604 62.300 0.168 0.000 1.036 410 V CB -0.897 31.068 31.823 0.237 0.000 0.654 410 V HN 0.301 nan 8.190 nan 0.000 0.451 411 T N -0.627 114.078 114.554 0.253 0.000 2.777 411 T HA -0.222 4.127 4.350 -0.002 0.000 0.266 411 T C 1.961 176.823 174.700 0.270 0.000 1.040 411 T CA 1.733 64.021 62.100 0.314 0.000 1.141 411 T CB -0.169 68.993 68.868 0.490 0.000 0.868 411 T HN 0.412 nan 8.240 nan 0.000 0.444 412 K N 1.004 121.513 120.400 0.181 0.000 2.057 412 K HA -0.030 4.289 4.320 -0.002 0.000 0.207 412 K C 2.508 179.187 176.600 0.133 0.000 1.049 412 K CA 1.201 57.573 56.287 0.142 0.000 0.931 412 K CB -0.314 32.238 32.500 0.087 0.000 0.714 412 K HN 0.271 nan 8.250 nan 0.000 0.440 413 A N 0.578 123.478 122.820 0.133 0.000 1.902 413 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 413 A C 2.006 179.671 177.584 0.134 0.000 1.181 413 A CA 1.416 53.521 52.037 0.114 0.000 0.623 413 A CB -0.802 18.262 19.000 0.107 0.000 0.818 413 A HN 0.520 nan 8.150 nan 0.000 0.443 414 F N 0.624 120.610 119.950 0.060 0.000 2.102 414 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 414 F C 1.925 177.757 175.800 0.054 0.000 1.105 414 F CA 1.784 59.820 58.000 0.060 0.000 1.239 414 F CB -0.286 38.760 39.000 0.076 0.000 0.991 414 F HN 0.141 nan 8.300 nan 0.000 0.474 415 L N 0.128 121.459 121.223 0.180 0.000 2.012 415 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 415 L C 2.412 179.264 176.870 -0.029 0.000 1.073 415 L CA 1.850 56.738 54.840 0.079 0.000 0.748 415 L CB -0.894 41.276 42.059 0.185 0.000 0.891 415 L HN 0.205 nan 8.230 nan 0.000 0.431 416 E N -0.077 120.124 120.200 0.002 0.000 2.031 416 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 416 E C 2.147 178.708 176.600 -0.066 0.000 0.994 416 E CA 1.226 57.616 56.400 -0.016 0.000 0.800 416 E CB -0.133 29.574 29.700 0.010 0.000 0.752 416 E HN 0.421 nan 8.360 nan 0.000 0.447 417 E N 0.427 120.568 120.200 -0.099 0.000 2.160 417 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 417 E C 1.352 177.837 176.600 -0.191 0.000 0.991 417 E CA 0.764 57.083 56.400 -0.135 0.000 0.810 417 E CB 0.090 29.697 29.700 -0.155 0.000 0.742 417 E HN 0.184 nan 8.360 nan 0.000 0.466 418 N N 0.592 119.120 118.700 -0.286 0.000 2.280 418 N HA -0.018 4.721 4.740 -0.002 0.000 0.192 418 N C -0.240 175.170 175.510 -0.166 0.000 1.109 418 N CA 0.028 52.898 53.050 -0.299 0.000 0.855 418 N CB 0.381 38.527 38.487 -0.567 0.000 0.974 418 N HN 0.136 nan 8.380 nan 0.000 0.482 419 N N 0.897 119.528 118.700 -0.114 0.000 2.727 419 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 419 N C -0.989 174.498 175.510 -0.039 0.000 1.048 419 N CA 0.576 53.591 53.050 -0.059 0.000 0.714 419 N CB -1.073 37.384 38.487 -0.049 0.000 0.959 419 N HN 0.322 nan 8.380 nan 0.000 0.544 420 L N -0.315 120.890 121.223 -0.031 0.000 2.334 420 L HA 0.346 4.685 4.340 -0.002 0.000 0.272 420 L C 1.374 178.278 176.870 0.057 0.000 1.020 420 L CA -0.956 53.886 54.840 0.004 0.000 0.812 420 L CB 1.120 43.191 42.059 0.020 0.000 1.264 420 L HN -0.137 nan 8.230 nan 0.000 0.439 421 D N 0.002 120.446 120.400 0.074 0.000 2.149 421 D HA 0.019 4.657 4.640 -0.002 0.000 0.206 421 D C -0.482 176.010 176.300 0.320 0.000 0.967 421 D CA 1.611 55.721 54.000 0.183 0.000 0.848 421 D CB 0.351 41.294 40.800 0.238 0.000 0.998 421 D HN 0.448 nan 8.370 nan 0.000 0.474 422 Y N -1.126 119.230 120.300 0.095 0.000 2.750 422 Y HA 0.456 5.005 4.550 -0.002 0.000 0.335 422 Y C -1.404 174.569 175.900 0.122 0.000 1.252 422 Y CA -1.886 56.285 58.100 0.118 0.000 1.064 422 Y CB 0.512 39.033 38.460 0.102 0.000 1.321 422 Y HN -0.161 nan 8.280 nan 0.000 0.451 423 I N 0.476 121.186 120.570 0.234 0.000 2.603 423 I HA 0.805 4.974 4.170 -0.002 0.000 0.300 423 I C -1.349 174.884 176.117 0.194 0.000 1.017 423 I CA -1.179 60.180 61.300 0.098 0.000 1.098 423 I CB 2.222 40.281 38.000 0.098 0.000 1.279 423 I HN 0.611 nan 8.210 nan 0.000 0.437 424 I N 4.601 125.225 120.570 0.091 0.000 2.433 424 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 424 I C -0.404 175.757 176.117 0.074 0.000 1.001 424 I CA -0.549 60.835 61.300 0.141 0.000 1.119 424 I CB 1.712 39.785 38.000 0.121 0.000 1.289 424 I HN 0.751 nan 8.210 nan 0.000 0.438 425 R N 3.617 124.163 120.500 0.076 0.000 2.885 425 R HA 0.815 5.154 4.340 -0.002 0.000 0.260 425 R C -0.927 175.382 176.300 0.016 0.000 1.107 425 R CA -0.753 55.356 56.100 0.014 0.000 0.978 425 R CB 0.993 31.289 30.300 -0.006 0.000 1.227 425 R HN 0.400 nan 8.270 nan 0.000 0.473 426 S N -1.932 113.726 115.700 -0.070 0.000 4.333 426 S HA 0.256 4.724 4.470 -0.002 0.000 0.203 426 S C -0.261 174.301 174.600 -0.062 0.000 1.107 426 S CA 0.360 58.553 58.200 -0.013 0.000 1.753 426 S CB -0.342 62.888 63.200 0.050 0.000 1.009 426 S HN 0.986 nan 8.310 nan 0.000 0.779 427 H N 0.891 119.793 119.070 -0.281 0.000 4.515 427 H HA -0.151 4.404 4.556 -0.002 0.000 0.114 427 H C -0.517 174.738 175.328 -0.122 0.000 0.658 427 H CA 1.849 57.689 56.048 -0.348 0.000 1.231 427 H CB -1.029 28.316 29.762 -0.694 0.000 0.647 427 H HN 0.493 nan 8.280 nan 0.000 0.590 428 E N 0.422 120.516 120.200 -0.178 0.000 2.210 428 E HA 0.484 4.832 4.350 -0.002 0.000 0.266 428 E C -0.546 175.604 176.600 -0.749 0.000 0.883 428 E CA -0.421 55.743 56.400 -0.394 0.000 0.761 428 E CB 3.085 32.592 29.700 -0.321 0.000 1.156 428 E HN 0.188 nan 8.360 nan 0.000 0.412 429 V N 3.536 122.737 119.914 -1.189 0.000 2.673 429 V HA 0.056 4.175 4.120 -0.002 0.000 0.303 429 V C -0.777 174.830 176.094 -0.811 0.000 1.046 429 V CA 0.442 61.703 62.300 -1.732 0.000 1.126 429 V CB 0.314 31.399 31.823 -1.230 0.000 0.934 429 V HN 0.520 nan 8.190 nan 0.000 0.487 430 K N 5.381 125.404 120.400 -0.628 0.000 2.397 430 K HA 0.577 4.896 4.320 -0.002 0.000 0.253 430 K C 0.721 177.179 176.600 -0.237 0.000 0.932 430 K CA 0.063 56.147 56.287 -0.339 0.000 0.795 430 K CB 1.783 34.127 32.500 -0.260 0.000 1.159 430 K HN 0.741 nan 8.250 nan 0.000 0.424 431 A N 2.302 124.996 122.820 -0.210 0.000 1.948 431 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 431 A C 1.139 178.638 177.584 -0.141 0.000 1.177 431 A CA 1.648 53.594 52.037 -0.151 0.000 0.636 431 A CB -0.082 18.834 19.000 -0.139 0.000 0.815 431 A HN 0.649 nan 8.150 nan 0.000 0.449 432 E N -1.749 118.325 120.200 -0.210 0.000 2.474 432 E HA 0.251 4.599 4.350 -0.002 0.000 0.195 432 E C 1.273 177.818 176.600 -0.092 0.000 1.039 432 E CA 0.660 56.941 56.400 -0.198 0.000 0.881 432 E CB 0.065 29.535 29.700 -0.383 0.000 0.970 432 E HN 0.801 nan 8.360 nan 0.000 0.486 433 G N 1.289 110.052 108.800 -0.062 0.000 2.199 433 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.254 433 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.254 433 G C 0.065 175.079 174.900 0.189 0.000 0.982 433 G CA 0.768 45.920 45.100 0.087 0.000 0.632 433 G HN 0.349 nan 8.290 nan 0.000 0.529 434 Y N -1.449 118.783 120.300 -0.114 0.000 2.689 434 Y HA 0.828 5.377 4.550 -0.002 0.000 0.333 434 Y C -0.884 174.871 175.900 -0.243 0.000 1.208 434 Y CA -1.176 56.826 58.100 -0.163 0.000 1.055 434 Y CB 0.871 39.133 38.460 -0.330 0.000 1.304 434 Y HN 0.398 nan 8.280 nan 0.000 0.455 435 E N 0.923 120.997 120.200 -0.211 0.000 2.363 435 E HA 0.645 4.994 4.350 -0.002 0.000 0.281 435 E C -2.352 174.210 176.600 -0.064 0.000 0.953 435 E CA -0.958 55.283 56.400 -0.264 0.000 0.778 435 E CB 2.733 32.290 29.700 -0.238 0.000 1.220 435 E HN 0.679 nan 8.360 nan 0.000 0.431 436 V N 2.749 122.621 119.914 -0.070 0.000 2.349 436 V HA 0.722 4.841 4.120 -0.002 0.000 0.284 436 V C 0.035 176.115 176.094 -0.024 0.000 1.014 436 V CA -0.236 62.074 62.300 0.017 0.000 0.826 436 V CB 0.605 32.471 31.823 0.072 0.000 1.009 436 V HN 0.758 nan 8.190 nan 0.000 0.431 437 A N 2.569 125.363 122.820 -0.043 0.000 2.284 437 A HA 0.788 5.106 4.320 -0.002 0.000 0.317 437 A C 0.474 178.099 177.584 0.069 0.000 1.120 437 A CA -0.567 51.432 52.037 -0.064 0.000 0.900 437 A CB 0.325 19.175 19.000 -0.251 0.000 1.319 437 A HN 1.077 nan 8.150 nan 0.000 0.494 438 H N -1.115 117.958 119.070 0.005 0.000 2.791 438 H HA -0.187 4.368 4.556 -0.002 0.000 0.302 438 H C 1.200 176.555 175.328 0.045 0.000 1.198 438 H CA 0.772 56.841 56.048 0.036 0.000 1.145 438 H CB -1.508 28.300 29.762 0.078 0.000 1.385 438 H HN 2.096 nan 8.280 nan 0.000 0.409 439 G N -0.835 108.046 108.800 0.135 0.000 2.258 439 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.274 439 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.274 439 G C 1.175 176.117 174.900 0.068 0.000 1.021 439 G CA 1.385 46.534 45.100 0.080 0.000 0.798 439 G HN 1.664 nan 8.290 nan 0.000 0.507 440 G N -1.858 106.983 108.800 0.067 0.000 2.218 440 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.216 440 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.216 440 G C 1.184 176.119 174.900 0.060 0.000 0.994 440 G CA 0.867 45.983 45.100 0.028 0.000 0.637 440 G HN 0.720 nan 8.290 nan 0.000 0.505 441 R N -0.418 120.178 120.500 0.159 0.000 2.210 441 R HA 0.260 4.599 4.340 -0.002 0.000 0.203 441 R C 0.722 177.197 176.300 0.293 0.000 1.010 441 R CA 0.889 57.141 56.100 0.253 0.000 1.008 441 R CB -0.245 30.222 30.300 0.278 0.000 0.923 441 R HN 0.558 nan 8.270 nan 0.000 0.469 442 C N 1.957 121.373 119.300 0.194 0.000 2.437 442 C HA 0.477 4.936 4.460 -0.002 0.000 0.307 442 C C -0.263 174.776 174.990 0.081 0.000 1.093 442 C CA -0.648 58.441 59.018 0.118 0.000 1.463 442 C CB -0.131 27.535 27.740 -0.123 0.000 1.926 442 C HN -0.005 nan 8.230 nan 0.000 0.420 443 V N 6.016 126.044 119.914 0.190 0.000 2.465 443 V HA 0.447 4.565 4.120 -0.002 0.000 0.279 443 V C 0.643 176.840 176.094 0.172 0.000 1.045 443 V CA 0.169 62.598 62.300 0.215 0.000 0.938 443 V CB 1.904 33.932 31.823 0.341 0.000 0.986 443 V HN 0.868 nan 8.190 nan 0.000 0.467 444 T N 4.634 119.268 114.554 0.134 0.000 2.795 444 T HA 0.530 4.879 4.350 -0.002 0.000 0.282 444 T C -0.554 174.275 174.700 0.215 0.000 0.980 444 T CA -0.296 61.872 62.100 0.113 0.000 1.012 444 T CB 1.664 70.535 68.868 0.006 0.000 0.936 444 T HN 0.482 nan 8.240 nan 0.000 0.457 445 V N 4.846 124.894 119.914 0.223 0.000 2.588 445 V HA 0.790 4.909 4.120 -0.002 0.000 0.304 445 V C -1.797 174.452 176.094 0.258 0.000 1.042 445 V CA -0.940 61.523 62.300 0.272 0.000 0.877 445 V CB 1.372 33.349 31.823 0.257 0.000 0.996 445 V HN 0.832 nan 8.190 nan 0.000 0.425 446 F N 4.577 124.566 119.950 0.066 0.000 2.536 446 F HA 0.576 5.102 4.527 -0.002 0.000 0.322 446 F C 0.531 176.349 175.800 0.031 0.000 1.144 446 F CA -0.091 57.911 58.000 0.004 0.000 0.924 446 F CB 2.588 41.538 39.000 -0.084 0.000 1.181 446 F HN 0.408 nan 8.300 nan 0.000 0.438 447 S N 4.328 119.763 115.700 -0.442 0.000 2.588 447 S HA 0.453 4.922 4.470 -0.002 0.000 0.245 447 S C 0.116 174.629 174.600 -0.145 0.000 1.021 447 S CA 0.040 58.177 58.200 -0.105 0.000 1.006 447 S CB 0.260 63.554 63.200 0.157 0.000 0.830 447 S HN 0.655 nan 8.310 nan 0.000 0.468 448 A N 3.671 126.208 122.820 -0.471 0.000 2.644 448 A HA 0.598 4.916 4.320 -0.002 0.000 0.343 448 A C -2.787 174.833 177.584 0.061 0.000 1.324 448 A CA -1.806 50.142 52.037 -0.148 0.000 0.846 448 A CB 0.402 19.297 19.000 -0.175 0.000 1.128 448 A HN 0.125 nan 8.150 nan 0.000 0.484 449 P HA 0.059 nan 4.420 nan 0.000 0.274 449 P C 0.117 177.510 177.300 0.155 0.000 1.237 449 P CA -0.053 63.056 63.100 0.015 0.000 0.793 449 P CB 0.387 32.017 31.700 -0.116 0.000 0.977 450 N N 0.198 118.984 118.700 0.142 0.000 2.698 450 N HA -0.274 4.464 4.740 -0.002 0.000 0.258 450 N C -0.799 174.855 175.510 0.239 0.000 0.978 450 N CA 0.405 53.553 53.050 0.162 0.000 0.777 450 N CB -1.964 36.601 38.487 0.130 0.000 0.907 450 N HN 0.385 nan 8.380 nan 0.000 0.543 451 Y N 0.858 121.243 120.300 0.142 0.000 2.969 451 Y HA -0.066 4.483 4.550 -0.002 0.000 0.339 451 Y C 1.474 177.437 175.900 0.105 0.000 1.272 451 Y CA 0.589 58.791 58.100 0.170 0.000 1.577 451 Y CB -0.091 38.513 38.460 0.240 0.000 1.234 451 Y HN 0.493 nan 8.280 nan 0.000 0.590 452 C N 5.605 124.770 119.300 -0.225 0.000 4.274 452 C HA -0.262 4.196 4.460 -0.002 0.000 0.297 452 C C 0.747 175.712 174.990 -0.042 0.000 1.446 452 C CA 0.698 59.566 59.018 -0.250 0.000 2.016 452 C CB -2.569 24.878 27.740 -0.488 0.000 1.273 452 C HN 1.029 nan 8.230 nan 0.000 0.782 453 D N -1.924 118.521 120.400 0.075 0.000 3.070 453 D HA -0.226 4.413 4.640 -0.002 0.000 0.220 453 D C 1.000 177.340 176.300 0.066 0.000 1.176 453 D CA 1.948 56.021 54.000 0.122 0.000 0.924 453 D CB -0.732 40.164 40.800 0.160 0.000 1.124 453 D HN 0.851 nan 8.370 nan 0.000 0.411 454 Q N -1.754 118.071 119.800 0.041 0.000 2.527 454 Q HA 0.222 4.561 4.340 -0.002 0.000 0.252 454 Q C 2.012 178.035 176.000 0.038 0.000 0.827 454 Q CA -0.197 55.620 55.803 0.024 0.000 0.979 454 Q CB 0.248 28.980 28.738 -0.010 0.000 1.248 454 Q HN 0.190 nan 8.270 nan 0.000 0.578 455 M N -0.261 119.381 119.600 0.069 0.000 2.562 455 M HA 0.131 4.610 4.480 -0.002 0.000 0.257 455 M C 1.201 177.531 176.300 0.049 0.000 1.099 455 M CA 1.379 56.720 55.300 0.068 0.000 1.099 455 M CB -0.320 32.353 32.600 0.121 0.000 1.427 455 M HN 0.462 nan 8.290 nan 0.000 0.489 456 G N 2.596 111.432 108.800 0.059 0.000 2.196 456 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.268 456 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.268 456 G C 0.158 175.073 174.900 0.025 0.000 0.975 456 G CA 0.633 45.756 45.100 0.038 0.000 0.648 456 G HN 0.690 nan 8.290 nan 0.000 0.538 457 N N 0.395 119.116 118.700 0.035 0.000 2.479 457 N HA 0.208 4.947 4.740 -0.002 0.000 0.257 457 N C 0.266 175.772 175.510 -0.006 0.000 1.232 457 N CA 0.172 53.225 53.050 0.006 0.000 0.920 457 N CB 0.941 39.435 38.487 0.012 0.000 1.105 457 N HN 0.425 nan 8.380 nan 0.000 0.444 458 K N 0.327 120.700 120.400 -0.045 0.000 2.180 458 K HA 0.421 4.740 4.320 -0.002 0.000 0.251 458 K C -0.065 176.447 176.600 -0.147 0.000 1.014 458 K CA -0.523 55.704 56.287 -0.101 0.000 0.913 458 K CB 0.636 33.092 32.500 -0.074 0.000 1.008 458 K HN 0.756 nan 8.250 nan 0.000 0.490 459 A N 0.597 123.171 122.820 -0.411 0.000 2.344 459 A HA 0.678 4.997 4.320 -0.002 0.000 0.307 459 A C -0.741 176.600 177.584 -0.405 0.000 1.151 459 A CA -0.522 51.220 52.037 -0.491 0.000 0.842 459 A CB 1.447 19.874 19.000 -0.956 0.000 1.350 459 A HN 0.694 nan 8.150 nan 0.000 0.459 460 S N -1.204 114.473 115.700 -0.037 0.000 2.607 460 S HA 0.830 5.299 4.470 -0.002 0.000 0.273 460 S C -1.002 173.829 174.600 0.385 0.000 1.148 460 S CA -0.518 57.795 58.200 0.189 0.000 0.833 460 S CB 1.029 64.336 63.200 0.177 0.000 1.130 460 S HN 1.606 nan 8.310 nan 0.000 0.470 461 Y N -0.642 119.847 120.300 0.315 0.000 2.633 461 Y HA 0.879 5.428 4.550 -0.002 0.000 0.339 461 Y C -0.951 174.959 175.900 0.017 0.000 1.045 461 Y CA -1.585 56.586 58.100 0.119 0.000 1.098 461 Y CB 0.841 39.300 38.460 -0.003 0.000 1.296 461 Y HN 0.695 nan 8.280 nan 0.000 0.494 462 I N 1.379 122.012 120.570 0.106 0.000 2.474 462 I HA 0.328 4.496 4.170 -0.002 0.000 0.294 462 I C -0.844 175.268 176.117 -0.009 0.000 1.005 462 I CA -0.699 60.551 61.300 -0.084 0.000 1.113 462 I CB 1.737 39.658 38.000 -0.131 0.000 1.289 462 I HN 0.723 nan 8.210 nan 0.000 0.436 463 H N 5.893 124.951 119.070 -0.019 0.000 2.458 463 H HA 0.614 5.168 4.556 -0.002 0.000 0.330 463 H C -0.890 174.396 175.328 -0.071 0.000 1.111 463 H CA -0.775 55.240 56.048 -0.054 0.000 1.245 463 H CB 1.474 31.221 29.762 -0.026 0.000 1.456 463 H HN 0.272 nan 8.280 nan 0.000 0.488 464 L N 3.146 124.408 121.223 0.065 0.000 2.341 464 L HA 0.407 4.746 4.340 -0.002 0.000 0.267 464 L C -0.522 176.344 176.870 -0.006 0.000 1.009 464 L CA -0.949 53.905 54.840 0.023 0.000 0.819 464 L CB 1.932 43.999 42.059 0.015 0.000 1.323 464 L HN 0.628 nan 8.230 nan 0.000 0.425 465 Q N 0.619 120.417 119.800 -0.003 0.000 2.423 465 Q HA 0.374 4.713 4.340 -0.002 0.000 0.278 465 Q C 0.535 176.532 176.000 -0.006 0.000 1.097 465 Q CA -0.554 55.237 55.803 -0.019 0.000 0.809 465 Q CB 2.071 30.792 28.738 -0.029 0.000 1.391 465 Q HN 0.711 nan 8.270 nan 0.000 0.428 466 G N 1.333 110.127 108.800 -0.010 0.000 2.469 466 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.220 466 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.220 466 G C 1.281 176.183 174.900 0.002 0.000 1.136 466 G CA 1.473 46.572 45.100 -0.003 0.000 0.759 466 G HN 0.730 nan 8.290 nan 0.000 0.562 467 S N -1.311 114.389 115.700 0.001 0.000 2.558 467 S HA 0.189 4.657 4.470 -0.002 0.000 0.217 467 S C 0.245 174.851 174.600 0.010 0.000 0.975 467 S CA 0.646 58.848 58.200 0.004 0.000 0.912 467 S CB 0.350 63.550 63.200 0.001 0.000 0.776 467 S HN 0.279 nan 8.310 nan 0.000 0.526 468 D N -0.090 120.318 120.400 0.014 0.000 2.548 468 D HA 0.209 4.848 4.640 -0.002 0.000 0.214 468 D C -0.223 176.099 176.300 0.035 0.000 1.345 468 D CA -0.374 53.640 54.000 0.023 0.000 0.945 468 D CB 0.465 41.274 40.800 0.015 0.000 1.499 468 D HN 0.114 nan 8.370 nan 0.000 0.579 469 L N 2.552 123.813 121.223 0.064 0.000 2.629 469 L HA 0.319 4.658 4.340 -0.002 0.000 0.230 469 L C 1.064 178.040 176.870 0.176 0.000 1.151 469 L CA -0.081 54.821 54.840 0.103 0.000 0.924 469 L CB -0.068 42.052 42.059 0.102 0.000 1.137 469 L HN 0.090 nan 8.230 nan 0.000 0.457 470 R N 1.656 122.208 120.500 0.086 0.000 2.438 470 R HA 0.188 4.526 4.340 -0.002 0.000 0.287 470 R C -2.197 174.063 176.300 -0.067 0.000 1.077 470 R CA -1.671 54.429 56.100 0.001 0.000 1.034 470 R CB 0.120 30.396 30.300 -0.039 0.000 0.993 470 R HN -0.127 nan 8.270 nan 0.000 0.459 471 P HA 0.023 nan 4.420 nan 0.000 0.276 471 P C -1.247 175.727 177.300 -0.543 0.000 1.243 471 P CA -0.109 62.764 63.100 -0.380 0.000 0.768 471 P CB 0.792 32.141 31.700 -0.585 0.000 0.856 472 Q N 2.619 122.173 119.800 -0.411 0.000 2.290 472 Q HA 0.463 4.801 4.340 -0.002 0.000 0.259 472 Q C -0.722 174.990 176.000 -0.479 0.000 0.941 472 Q CA -0.420 55.182 55.803 -0.334 0.000 0.912 472 Q CB 0.916 29.625 28.738 -0.048 0.000 1.244 472 Q HN 0.368 nan 8.270 nan 0.000 0.441 473 F N 1.457 121.200 119.950 -0.345 0.000 2.408 473 F HA 0.289 4.815 4.527 -0.002 0.000 0.344 473 F C 0.044 175.504 175.800 -0.567 0.000 1.112 473 F CA -0.664 57.054 58.000 -0.470 0.000 1.096 473 F CB 0.913 39.389 39.000 -0.874 0.000 1.129 473 F HN 0.496 nan 8.300 nan 0.000 0.486 474 H N 1.602 120.417 119.070 -0.425 0.000 2.638 474 H HA 0.340 4.894 4.556 -0.002 0.000 0.317 474 H C -0.651 174.457 175.328 -0.367 0.000 1.006 474 H CA -0.698 55.020 56.048 -0.550 0.000 1.222 474 H CB 0.904 30.046 29.762 -1.033 0.000 1.419 474 H HN 0.565 nan 8.280 nan 0.000 0.489 475 Q N 2.604 122.371 119.800 -0.056 0.000 2.260 475 Q HA 0.492 4.831 4.340 -0.002 0.000 0.242 475 Q C -0.788 175.342 176.000 0.217 0.000 0.932 475 Q CA -0.719 55.118 55.803 0.056 0.000 0.891 475 Q CB 1.639 30.403 28.738 0.042 0.000 1.222 475 Q HN 0.593 nan 8.270 nan 0.000 0.453 476 F N -2.357 117.620 119.950 0.045 0.000 2.711 476 F HA 0.713 5.239 4.527 -0.002 0.000 0.313 476 F C -0.901 174.953 175.800 0.090 0.000 1.141 476 F CA -1.064 56.985 58.000 0.082 0.000 0.941 476 F CB 0.991 40.072 39.000 0.134 0.000 1.349 476 F HN 0.466 nan 8.300 nan 0.000 0.464 477 T N -0.685 113.980 114.554 0.186 0.000 2.926 477 T HA 0.854 5.202 4.350 -0.002 0.000 0.289 477 T C -0.312 174.497 174.700 0.182 0.000 1.054 477 T CA -0.603 61.543 62.100 0.077 0.000 1.015 477 T CB 1.364 70.280 68.868 0.080 0.000 1.167 477 T HN 1.245 nan 8.240 nan 0.000 0.526 478 A N 1.085 123.983 122.820 0.131 0.000 2.477 478 A HA 0.582 4.900 4.320 -0.002 0.000 0.246 478 A C 0.688 178.372 177.584 0.167 0.000 1.078 478 A CA -0.416 51.725 52.037 0.175 0.000 0.770 478 A CB -0.517 18.578 19.000 0.158 0.000 1.011 478 A HN 1.522 nan 8.150 nan 0.000 0.494 479 V N 0.387 120.414 119.914 0.188 0.000 2.966 479 V HA 0.701 4.820 4.120 -0.002 0.000 0.317 479 V C -2.565 173.599 176.094 0.117 0.000 1.070 479 V CA -2.376 60.009 62.300 0.142 0.000 1.008 479 V CB 0.537 32.447 31.823 0.146 0.000 1.070 479 V HN 0.731 nan 8.190 nan 0.000 0.457 480 P HA 0.350 nan 4.420 nan 0.000 0.266 480 P C -1.091 176.132 177.300 -0.129 0.000 1.195 480 P CA 0.596 63.651 63.100 -0.076 0.000 0.768 480 P CB 0.019 31.671 31.700 -0.080 0.000 0.838 481 H N -0.187 118.757 119.070 -0.210 0.000 2.946 481 H HA 0.715 5.270 4.556 -0.002 0.000 0.365 481 H C -2.813 172.323 175.328 -0.320 0.000 1.197 481 H CA -2.684 53.046 56.048 -0.530 0.000 1.131 481 H CB -0.524 29.050 29.762 -0.312 0.000 1.849 481 H HN 0.129 nan 8.280 nan 0.000 0.555 482 P HA 0.049 nan 4.420 nan 0.000 0.269 482 P C -0.252 177.218 177.300 0.284 0.000 1.215 482 P CA -0.346 62.789 63.100 0.058 0.000 0.780 482 P CB 0.464 32.253 31.700 0.148 0.000 0.898 483 N N 2.001 120.774 118.700 0.122 0.000 2.892 483 N HA 0.074 4.813 4.740 -0.002 0.000 0.300 483 N C -1.230 174.361 175.510 0.134 0.000 1.211 483 N CA 0.244 53.356 53.050 0.104 0.000 1.158 483 N CB -0.770 37.731 38.487 0.024 0.000 1.455 483 N HN 0.013 nan 8.380 nan 0.000 0.524 484 V N 2.406 122.453 119.914 0.222 0.000 2.495 484 V HA 0.333 4.452 4.120 -0.002 0.000 0.298 484 V C 0.300 176.393 176.094 -0.000 0.000 1.031 484 V CA -1.021 61.290 62.300 0.017 0.000 0.871 484 V CB 1.701 33.426 31.823 -0.164 0.000 0.988 484 V HN 0.314 nan 8.190 nan 0.000 0.432 485 K N 4.864 125.224 120.400 -0.066 0.000 2.237 485 K HA 0.396 4.715 4.320 -0.002 0.000 0.270 485 K C -2.567 173.969 176.600 -0.106 0.000 1.015 485 K CA -1.408 54.852 56.287 -0.045 0.000 0.949 485 K CB 0.456 32.924 32.500 -0.054 0.000 0.976 485 K HN 0.392 nan 8.250 nan 0.000 0.472 486 P HA -0.033 nan 4.420 nan 0.000 0.267 486 P C -0.140 177.114 177.300 -0.076 0.000 1.200 486 P CA 0.129 63.179 63.100 -0.083 0.000 0.772 486 P CB 0.389 32.041 31.700 -0.079 0.000 0.855 487 M N 0.751 120.325 119.600 -0.044 0.000 2.908 487 M HA -0.300 4.179 4.480 -0.002 0.000 0.191 487 M C 1.111 177.369 176.300 -0.070 0.000 0.619 487 M CA 1.194 56.487 55.300 -0.012 0.000 0.709 487 M CB -1.938 30.658 32.600 -0.007 0.000 2.554 487 M HN 0.437 nan 8.290 nan 0.000 0.356 488 A N -1.064 121.649 122.820 -0.179 0.000 1.986 488 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 488 A C 1.378 178.745 177.584 -0.361 0.000 1.171 488 A CA 2.078 53.914 52.037 -0.335 0.000 0.640 488 A CB -0.642 18.030 19.000 -0.547 0.000 0.811 488 A HN 0.741 nan 8.150 nan 0.000 0.451 489 Y N -0.942 119.323 120.300 -0.058 0.000 2.485 489 Y HA 0.554 5.103 4.550 -0.002 0.000 0.260 489 Y C 1.367 177.241 175.900 -0.043 0.000 1.173 489 Y CA -0.365 57.703 58.100 -0.053 0.000 1.252 489 Y CB -0.391 38.033 38.460 -0.060 0.000 1.123 489 Y HN 0.352 nan 8.280 nan 0.000 0.524 490 A N 0.000 122.864 122.820 0.073 0.000 2.254 490 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 490 A CA 0.000 52.054 52.037 0.028 0.000 0.836 490 A CB 0.000 19.006 19.000 0.010 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486