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 2fsz_1_A DATA FIRST_RESID 264 DATA SEQUENCE SPEQLVLTLL EAEPPHVLIS RPSAPFTEAS MMMSLTKLAD KELVHMISWA DATA SEQUENCE KKIPGFVELS LFDQVRLLES SWMEVLMMGL MWRSIDHPGK LIFAPDLVLD DATA SEQUENCE RDEGKSVEGI LEIFDMLLAT TSRFRELKLQ HKEYLCVKAM ILLNSSMXXX DATA SEQUENCE XXXXXXXXXS RKLAHLLNAV TDALVWVIAK SGISSQQQSM RLANLLMLLS DATA SEQUENCE HVRHASNKGM EHLLNMXXXN VVPVYDLLLE MLNAHVLR 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.432 174.600 -0.280 0.000 1.055 264 S CA 0.000 58.086 58.200 -0.189 0.000 1.107 264 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 265 P HA -0.237 nan 4.420 nan 0.000 0.216 265 P C 1.464 178.320 177.300 -0.739 0.000 1.167 265 P CA 1.669 64.427 63.100 -0.569 0.000 0.933 265 P CB 0.163 31.329 31.700 -0.889 0.000 0.793 266 E N -1.025 118.544 120.200 -1.051 0.000 2.085 266 E HA -0.263 4.086 4.350 -0.000 0.000 0.194 266 E C 2.052 178.464 176.600 -0.314 0.000 0.994 266 E CA 1.135 57.080 56.400 -0.757 0.000 0.801 266 E CB -0.225 29.150 29.700 -0.541 0.000 0.743 266 E HN 0.199 nan 8.360 nan 0.000 0.453 267 Q N 0.436 120.077 119.800 -0.266 0.000 1.967 267 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 267 Q C 2.444 178.367 176.000 -0.128 0.000 0.985 267 Q CA 1.120 56.831 55.803 -0.154 0.000 0.839 267 Q CB -0.926 27.730 28.738 -0.135 0.000 0.906 267 Q HN 0.324 nan 8.270 nan 0.000 0.423 268 L N 0.991 122.125 121.223 -0.149 0.000 1.997 268 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 268 L C 2.372 179.190 176.870 -0.087 0.000 1.074 268 L CA 1.613 56.383 54.840 -0.117 0.000 0.763 268 L CB -0.876 41.106 42.059 -0.128 0.000 0.890 268 L HN 0.021 nan 8.230 nan 0.000 0.434 269 V N -0.382 119.484 119.914 -0.079 0.000 2.231 269 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 269 V C 2.557 178.649 176.094 -0.003 0.000 1.054 269 V CA 2.062 64.356 62.300 -0.009 0.000 1.015 269 V CB -0.916 30.966 31.823 0.098 0.000 0.638 269 V HN 0.634 nan 8.190 nan 0.000 0.444 270 L N 0.283 121.502 121.223 -0.007 0.000 2.013 270 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 270 L C 2.381 179.250 176.870 -0.001 0.000 1.073 270 L CA 2.840 57.685 54.840 0.008 0.000 0.753 270 L CB -1.081 40.974 42.059 -0.006 0.000 0.890 270 L HN 0.414 nan 8.230 nan 0.000 0.432 271 T N -0.083 114.454 114.554 -0.027 0.000 2.867 271 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 271 T C 1.941 176.623 174.700 -0.030 0.000 1.057 271 T CA 1.600 63.681 62.100 -0.032 0.000 1.136 271 T CB -0.290 68.546 68.868 -0.053 0.000 0.874 271 T HN 0.327 nan 8.240 nan 0.000 0.466 272 L N 0.166 121.365 121.223 -0.039 0.000 2.109 272 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 272 L C 2.377 179.252 176.870 0.007 0.000 1.086 272 L CA 0.761 55.581 54.840 -0.033 0.000 0.760 272 L CB -0.665 41.352 42.059 -0.069 0.000 0.910 272 L HN 0.237 nan 8.230 nan 0.000 0.437 273 L N 0.406 121.636 121.223 0.011 0.000 1.956 273 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 273 L C 2.581 179.504 176.870 0.088 0.000 1.073 273 L CA 2.079 56.958 54.840 0.066 0.000 0.762 273 L CB -0.690 41.424 42.059 0.093 0.000 0.889 273 L HN 0.389 nan 8.230 nan 0.000 0.433 274 E N 0.260 120.498 120.200 0.064 0.000 2.516 274 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 274 E C 1.676 178.315 176.600 0.065 0.000 1.069 274 E CA 0.756 57.193 56.400 0.062 0.000 0.876 274 E CB -0.082 29.642 29.700 0.041 0.000 0.843 274 E HN 0.475 nan 8.360 nan 0.000 0.530 275 A N 1.230 124.096 122.820 0.076 0.000 2.218 275 A HA -0.001 4.319 4.320 -0.000 0.000 0.209 275 A C 0.717 178.439 177.584 0.230 0.000 1.168 275 A CA -0.217 51.884 52.037 0.107 0.000 0.804 275 A CB 0.010 19.033 19.000 0.039 0.000 0.834 275 A HN 0.063 nan 8.150 nan 0.000 0.482 276 E N 1.475 121.783 120.200 0.181 0.000 2.568 276 E HA 0.074 4.424 4.350 -0.000 0.000 0.262 276 E C -2.298 174.361 176.600 0.098 0.000 0.961 276 E CA -0.729 55.757 56.400 0.143 0.000 0.945 276 E CB 0.001 29.781 29.700 0.133 0.000 0.924 276 E HN 0.262 nan 8.360 nan 0.000 0.467 277 P HA 0.162 nan 4.420 nan 0.000 0.275 277 P C -2.203 175.052 177.300 -0.076 0.000 1.228 277 P CA -0.996 62.081 63.100 -0.038 0.000 0.786 277 P CB -0.068 31.587 31.700 -0.075 0.000 0.927 278 P HA 0.077 nan 4.420 nan 0.000 0.272 278 P C -0.615 176.641 177.300 -0.073 0.000 1.240 278 P CA 0.040 63.058 63.100 -0.137 0.000 0.791 278 P CB 0.428 31.981 31.700 -0.245 0.000 0.978 279 H N -0.598 118.446 119.070 -0.043 0.000 2.646 279 H HA 0.261 4.817 4.556 -0.000 0.000 0.325 279 H C -0.359 174.987 175.328 0.029 0.000 1.075 279 H CA -0.047 56.004 56.048 0.006 0.000 1.421 279 H CB 0.372 30.144 29.762 0.017 0.000 1.461 279 H HN -0.030 nan 8.280 nan 0.000 0.525 280 V N 6.894 126.778 119.914 -0.050 0.000 2.432 280 V HA 0.113 4.232 4.120 -0.000 0.000 0.275 280 V C 0.109 176.248 176.094 0.075 0.000 1.043 280 V CA -0.529 61.807 62.300 0.059 0.000 0.925 280 V CB 0.760 32.628 31.823 0.074 0.000 0.985 280 V HN 0.579 nan 8.190 nan 0.000 0.466 281 L N 6.750 128.027 121.223 0.091 0.000 2.264 281 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 281 L C -0.326 176.583 176.870 0.065 0.000 1.044 281 L CA -0.050 54.840 54.840 0.084 0.000 0.807 281 L CB 1.227 43.331 42.059 0.074 0.000 1.192 281 L HN 0.554 nan 8.230 nan 0.000 0.425 282 I N 1.729 122.338 120.570 0.065 0.000 2.913 282 I HA 0.445 4.615 4.170 -0.000 0.000 0.302 282 I C -0.869 175.282 176.117 0.057 0.000 1.246 282 I CA -0.044 61.289 61.300 0.054 0.000 1.010 282 I CB 2.659 40.691 38.000 0.052 0.000 1.259 282 I HN 0.587 nan 8.210 nan 0.000 0.434 283 S N 4.154 119.880 115.700 0.044 0.000 2.634 283 S HA 0.660 5.130 4.470 -0.000 0.000 0.296 283 S C -0.520 174.098 174.600 0.031 0.000 1.104 283 S CA -0.752 57.470 58.200 0.037 0.000 0.920 283 S CB 1.544 64.754 63.200 0.015 0.000 1.111 283 S HN 0.621 nan 8.310 nan 0.000 0.493 284 R N 1.143 121.648 120.500 0.007 0.000 2.801 284 R HA 0.416 4.756 4.340 -0.000 0.000 0.273 284 R C -2.201 173.994 176.300 -0.175 0.000 1.080 284 R CA -0.963 55.084 56.100 -0.088 0.000 1.197 284 R CB -0.556 29.656 30.300 -0.147 0.000 1.109 284 R HN 0.446 nan 8.270 nan 0.000 0.535 285 P HA 0.187 nan 4.420 nan 0.000 0.289 285 P C 0.096 177.254 177.300 -0.236 0.000 1.300 285 P CA -0.692 62.262 63.100 -0.244 0.000 0.828 285 P CB 1.137 32.696 31.700 -0.236 0.000 1.235 286 S N -0.036 115.574 115.700 -0.150 0.000 2.436 286 S HA -0.045 4.425 4.470 -0.000 0.000 0.215 286 S C 1.033 175.556 174.600 -0.129 0.000 1.047 286 S CA 1.116 59.247 58.200 -0.115 0.000 1.086 286 S CB -1.149 62.007 63.200 -0.073 0.000 1.072 286 S HN 0.621 nan 8.310 nan 0.000 0.411 287 A N 2.490 125.247 122.820 -0.105 0.000 2.409 287 A HA 0.405 4.725 4.320 -0.000 0.000 0.246 287 A C -2.055 175.462 177.584 -0.111 0.000 1.099 287 A CA -0.690 51.298 52.037 -0.082 0.000 0.789 287 A CB -0.842 18.129 19.000 -0.048 0.000 1.053 287 A HN 0.633 nan 8.150 nan 0.000 0.503 288 P HA 0.074 nan 4.420 nan 0.000 0.263 288 P C -0.506 176.812 177.300 0.029 0.000 1.195 288 P CA 0.063 63.150 63.100 -0.022 0.000 0.762 288 P CB -0.002 31.708 31.700 0.016 0.000 0.799 289 F N 2.179 122.129 119.950 0.000 0.000 2.594 289 F HA -0.063 4.464 4.527 -0.000 0.000 0.384 289 F C 1.482 177.278 175.800 -0.006 0.000 1.060 289 F CA 1.337 59.334 58.000 -0.004 0.000 1.278 289 F CB -0.199 38.800 39.000 -0.002 0.000 0.977 289 F HN 0.251 nan 8.300 nan 0.000 0.576 290 T N 3.586 118.311 114.554 0.286 0.000 2.942 290 T HA 0.162 4.511 4.350 -0.000 0.000 0.289 290 T C 1.109 175.863 174.700 0.090 0.000 1.044 290 T CA -0.622 61.559 62.100 0.134 0.000 1.023 290 T CB 1.790 70.713 68.868 0.091 0.000 1.123 290 T HN 0.692 nan 8.240 nan 0.000 0.512 291 E N 0.887 121.107 120.200 0.033 0.000 2.070 291 E HA -0.223 4.126 4.350 -0.000 0.000 0.197 291 E C 2.130 178.729 176.600 -0.001 0.000 1.004 291 E CA 1.723 58.119 56.400 -0.007 0.000 0.805 291 E CB -0.224 29.475 29.700 -0.002 0.000 0.744 291 E HN 0.676 nan 8.360 nan 0.000 0.451 292 A N 0.758 123.594 122.820 0.028 0.000 1.834 292 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 292 A C 2.423 180.042 177.584 0.058 0.000 1.203 292 A CA 2.808 54.865 52.037 0.033 0.000 0.621 292 A CB -1.251 17.770 19.000 0.035 0.000 0.841 292 A HN 0.490 nan 8.150 nan 0.000 0.446 293 S N -0.361 115.408 115.700 0.116 0.000 2.374 293 S HA -0.327 4.143 4.470 -0.000 0.000 0.227 293 S C 1.963 176.730 174.600 0.278 0.000 1.037 293 S CA 2.235 60.556 58.200 0.202 0.000 1.024 293 S CB -0.727 62.618 63.200 0.242 0.000 0.861 293 S HN 0.584 nan 8.310 nan 0.000 0.456 294 M N 1.323 121.007 119.600 0.139 0.000 2.082 294 M HA 0.013 4.492 4.480 -0.000 0.000 0.258 294 M C 2.227 178.382 176.300 -0.242 0.000 1.071 294 M CA 1.977 57.021 55.300 -0.427 0.000 1.103 294 M CB -0.644 31.625 32.600 -0.550 0.000 1.307 294 M HN 0.335 nan 8.290 nan 0.000 0.409 295 M N -0.466 119.056 119.600 -0.131 0.000 2.460 295 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 295 M C 1.903 178.177 176.300 -0.043 0.000 1.071 295 M CA 1.429 56.675 55.300 -0.091 0.000 1.096 295 M CB -0.503 32.069 32.600 -0.047 0.000 1.408 295 M HN 0.571 nan 8.290 nan 0.000 0.463 296 M N -1.253 118.345 119.600 -0.004 0.000 2.236 296 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 296 M C 1.889 178.200 176.300 0.018 0.000 1.070 296 M CA 1.696 57.007 55.300 0.019 0.000 1.137 296 M CB -0.426 32.202 32.600 0.047 0.000 1.378 296 M HN 0.167 nan 8.290 nan 0.000 0.426 297 S N 0.595 116.318 115.700 0.039 0.000 2.355 297 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 297 S C 1.822 176.391 174.600 -0.051 0.000 1.031 297 S CA 1.518 59.740 58.200 0.037 0.000 0.993 297 S CB -0.597 62.693 63.200 0.150 0.000 0.859 297 S HN 0.547 nan 8.310 nan 0.000 0.453 298 L N 0.961 122.101 121.223 -0.138 0.000 2.046 298 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 298 L C 2.678 179.511 176.870 -0.062 0.000 1.077 298 L CA 1.237 55.970 54.840 -0.178 0.000 0.747 298 L CB -1.331 40.582 42.059 -0.244 0.000 0.896 298 L HN 0.288 nan 8.230 nan 0.000 0.432 299 T N -0.500 114.031 114.554 -0.038 0.000 2.746 299 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 299 T C 1.935 176.624 174.700 -0.018 0.000 1.039 299 T CA 1.539 63.632 62.100 -0.012 0.000 1.142 299 T CB -0.071 68.793 68.868 -0.007 0.000 0.866 299 T HN 0.220 nan 8.240 nan 0.000 0.444 300 K N 0.527 120.917 120.400 -0.016 0.000 2.032 300 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 300 K C 2.196 178.787 176.600 -0.016 0.000 1.048 300 K CA 1.127 57.406 56.287 -0.015 0.000 0.927 300 K CB -0.407 32.092 32.500 -0.002 0.000 0.712 300 K HN 0.158 nan 8.250 nan 0.000 0.441 301 L N 0.915 122.134 121.223 -0.006 0.000 1.989 301 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 301 L C 2.223 179.099 176.870 0.010 0.000 1.071 301 L CA 2.332 57.177 54.840 0.010 0.000 0.749 301 L CB -1.029 41.043 42.059 0.023 0.000 0.890 301 L HN 0.269 nan 8.230 nan 0.000 0.431 302 A N -0.692 122.140 122.820 0.021 0.000 1.883 302 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 302 A C 2.022 179.589 177.584 -0.028 0.000 1.186 302 A CA 2.079 54.137 52.037 0.036 0.000 0.624 302 A CB -1.056 17.993 19.000 0.082 0.000 0.822 302 A HN 0.597 nan 8.150 nan 0.000 0.444 303 D N -0.577 119.785 120.400 -0.063 0.000 2.144 303 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 303 D C 1.904 178.128 176.300 -0.128 0.000 0.984 303 D CA 1.343 55.275 54.000 -0.113 0.000 0.834 303 D CB -0.225 40.514 40.800 -0.102 0.000 0.955 303 D HN 0.511 nan 8.370 nan 0.000 0.465 304 K N 0.399 120.733 120.400 -0.111 0.000 2.097 304 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 304 K C 2.020 178.479 176.600 -0.235 0.000 1.050 304 K CA 0.826 57.004 56.287 -0.182 0.000 0.938 304 K CB 0.136 32.575 32.500 -0.101 0.000 0.718 304 K HN 0.171 nan 8.250 nan 0.000 0.442 305 E N 0.605 120.761 120.200 -0.074 0.000 2.072 305 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 305 E C 2.006 178.594 176.600 -0.019 0.000 0.985 305 E CA 0.812 57.218 56.400 0.009 0.000 0.801 305 E CB -0.015 29.700 29.700 0.024 0.000 0.750 305 E HN 0.213 nan 8.360 nan 0.000 0.452 306 L N 0.672 121.859 121.223 -0.060 0.000 2.079 306 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 306 L C 2.466 179.292 176.870 -0.073 0.000 1.081 306 L CA 0.671 55.467 54.840 -0.072 0.000 0.752 306 L CB -0.403 41.546 42.059 -0.185 0.000 0.896 306 L HN 0.056 nan 8.230 nan 0.000 0.433 307 V N -0.428 119.402 119.914 -0.141 0.000 2.287 307 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 307 V C 2.266 178.324 176.094 -0.060 0.000 1.053 307 V CA 2.140 64.351 62.300 -0.150 0.000 1.027 307 V CB -0.769 30.892 31.823 -0.269 0.000 0.646 307 V HN 0.507 nan 8.190 nan 0.000 0.447 308 H N -1.344 117.734 119.070 0.014 0.000 2.423 308 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 308 H C 2.245 177.623 175.328 0.084 0.000 1.075 308 H CA 1.564 57.635 56.048 0.038 0.000 1.342 308 H CB -0.072 29.699 29.762 0.014 0.000 1.395 308 H HN 0.315 nan 8.280 nan 0.000 0.530 309 M N 0.563 120.271 119.600 0.179 0.000 2.082 309 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 309 M C 1.604 178.086 176.300 0.303 0.000 1.069 309 M CA 1.495 56.930 55.300 0.225 0.000 1.102 309 M CB 0.048 32.733 32.600 0.141 0.000 1.336 309 M HN 0.247 nan 8.290 nan 0.000 0.404 310 I N -0.064 120.605 120.570 0.165 0.000 2.118 310 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 310 I C 2.425 178.600 176.117 0.098 0.000 1.070 310 I CA 1.605 62.972 61.300 0.112 0.000 1.327 310 I CB -1.698 36.348 38.000 0.076 0.000 1.034 310 I HN 0.326 nan 8.210 nan 0.000 0.405 311 S N -0.076 115.702 115.700 0.129 0.000 2.383 311 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 311 S C 1.653 176.316 174.600 0.106 0.000 1.030 311 S CA 1.677 59.944 58.200 0.112 0.000 1.002 311 S CB -0.556 62.726 63.200 0.136 0.000 0.829 311 S HN 0.646 nan 8.310 nan 0.000 0.467 312 W N 2.530 123.806 121.300 -0.041 0.000 2.354 312 W HA -0.134 4.526 4.660 -0.000 0.000 0.315 312 W C 2.349 178.768 176.519 -0.167 0.000 1.206 312 W CA 1.315 58.611 57.345 -0.082 0.000 1.290 312 W CB -0.869 28.548 29.460 -0.071 0.000 1.152 312 W HN 0.200 nan 8.180 nan 0.000 0.489 313 A N 0.721 123.217 122.820 -0.539 0.000 2.019 313 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 313 A C 1.975 179.005 177.584 -0.924 0.000 1.164 313 A CA 1.872 53.169 52.037 -1.232 0.000 0.644 313 A CB -0.716 17.610 19.000 -1.123 0.000 0.805 313 A HN 0.443 nan 8.150 nan 0.000 0.449 314 K N -0.362 119.826 120.400 -0.353 0.000 2.211 314 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 314 K C 1.566 178.123 176.600 -0.072 0.000 1.050 314 K CA 1.247 57.511 56.287 -0.040 0.000 0.945 314 K CB -0.072 32.450 32.500 0.037 0.000 0.732 314 K HN 0.442 nan 8.250 nan 0.000 0.451 315 K N 0.508 120.802 120.400 -0.176 0.000 2.400 315 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 315 K C 0.410 176.897 176.600 -0.187 0.000 1.033 315 K CA 0.134 56.340 56.287 -0.134 0.000 1.021 315 K CB 0.228 32.668 32.500 -0.100 0.000 0.808 315 K HN 0.070 nan 8.250 nan 0.000 0.505 316 I N 3.626 123.999 120.570 -0.329 0.000 2.505 316 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 316 I C -2.242 173.805 176.117 -0.116 0.000 1.104 316 I CA -2.131 58.985 61.300 -0.306 0.000 1.387 316 I CB 0.143 37.834 38.000 -0.514 0.000 1.404 316 I HN -0.240 nan 8.210 nan 0.000 0.528 317 P HA -0.124 nan 4.420 nan 0.000 0.257 317 P C 0.950 178.246 177.300 -0.007 0.000 1.153 317 P CA 1.180 64.253 63.100 -0.044 0.000 0.762 317 P CB 0.370 32.033 31.700 -0.062 0.000 0.743 318 G N 2.787 111.596 108.800 0.016 0.000 2.304 318 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.252 318 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.252 318 G C 0.929 175.850 174.900 0.035 0.000 1.014 318 G CA 0.312 45.429 45.100 0.027 0.000 0.619 318 G HN 0.493 nan 8.290 nan 0.000 0.525 319 F N 1.922 121.818 119.950 -0.089 0.000 2.043 319 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 319 F C 2.660 178.422 175.800 -0.064 0.000 1.121 319 F CA 2.729 60.671 58.000 -0.096 0.000 1.199 319 F CB -0.526 38.380 39.000 -0.157 0.000 0.968 319 F HN 0.123 nan 8.300 nan 0.000 0.478 320 V N 0.226 120.154 119.914 0.024 0.000 3.140 320 V HA -0.254 3.866 4.120 -0.000 0.000 0.269 320 V C 1.776 177.808 176.094 -0.104 0.000 1.149 320 V CA 1.914 64.184 62.300 -0.050 0.000 1.162 320 V CB -1.000 30.845 31.823 0.037 0.000 0.756 320 V HN 0.426 nan 8.190 nan 0.000 0.523 321 E N -0.407 119.728 120.200 -0.108 0.000 2.400 321 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 321 E C 0.480 177.011 176.600 -0.114 0.000 1.012 321 E CA -0.193 56.157 56.400 -0.082 0.000 0.875 321 E CB 0.200 29.874 29.700 -0.043 0.000 0.859 321 E HN 0.529 nan 8.360 nan 0.000 0.498 322 L N 2.307 123.409 121.223 -0.202 0.000 2.426 322 L HA 0.066 4.406 4.340 -0.000 0.000 0.271 322 L C 0.763 177.532 176.870 -0.170 0.000 1.169 322 L CA -0.596 54.126 54.840 -0.197 0.000 0.836 322 L CB 0.427 42.298 42.059 -0.314 0.000 1.112 322 L HN 0.018 nan 8.230 nan 0.000 0.465 323 S N 2.110 117.762 115.700 -0.080 0.000 2.571 323 S HA -0.109 4.361 4.470 -0.000 0.000 0.298 323 S C 1.029 175.603 174.600 -0.042 0.000 1.280 323 S CA -0.562 57.620 58.200 -0.029 0.000 1.052 323 S CB 0.440 63.662 63.200 0.036 0.000 0.799 323 S HN 0.591 nan 8.310 nan 0.000 0.501 324 L N 2.718 123.932 121.223 -0.015 0.000 2.189 324 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 324 L C 1.891 178.777 176.870 0.026 0.000 1.097 324 L CA 1.825 56.657 54.840 -0.013 0.000 0.764 324 L CB -0.980 41.091 42.059 0.020 0.000 0.900 324 L HN 0.889 nan 8.230 nan 0.000 0.436 325 F N -0.247 119.666 119.950 -0.062 0.000 2.146 325 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 325 F C 2.198 177.976 175.800 -0.036 0.000 1.096 325 F CA 1.733 59.708 58.000 -0.041 0.000 1.275 325 F CB -0.156 38.816 39.000 -0.047 0.000 1.008 325 F HN 0.152 nan 8.300 nan 0.000 0.480 326 D N 0.067 120.407 120.400 -0.101 0.000 2.144 326 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 326 D C 2.135 178.306 176.300 -0.215 0.000 0.978 326 D CA 1.180 55.066 54.000 -0.190 0.000 0.833 326 D CB -0.353 40.407 40.800 -0.067 0.000 0.961 326 D HN 0.502 nan 8.370 nan 0.000 0.470 327 Q N 0.477 120.129 119.800 -0.246 0.000 2.002 327 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 327 Q C 2.501 178.527 176.000 0.044 0.000 0.988 327 Q CA 1.110 56.797 55.803 -0.193 0.000 0.843 327 Q CB -0.184 28.391 28.738 -0.272 0.000 0.908 327 Q HN 0.114 nan 8.270 nan 0.000 0.420 328 V N 1.183 121.063 119.914 -0.057 0.000 2.287 328 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 328 V C 2.433 178.467 176.094 -0.099 0.000 1.053 328 V CA 2.287 64.555 62.300 -0.053 0.000 1.027 328 V CB -0.723 31.046 31.823 -0.089 0.000 0.646 328 V HN 0.385 nan 8.190 nan 0.000 0.447 329 R N -0.073 120.252 120.500 -0.292 0.000 2.091 329 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 329 R C 2.287 178.552 176.300 -0.057 0.000 1.136 329 R CA 1.820 57.757 56.100 -0.271 0.000 0.959 329 R CB -0.361 29.625 30.300 -0.522 0.000 0.856 329 R HN 0.459 nan 8.270 nan 0.000 0.437 330 L N 0.672 121.894 121.223 -0.001 0.000 1.994 330 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 330 L C 2.590 179.554 176.870 0.158 0.000 1.071 330 L CA 1.295 56.196 54.840 0.102 0.000 0.745 330 L CB -0.427 41.745 42.059 0.188 0.000 0.892 330 L HN 0.264 nan 8.230 nan 0.000 0.431 331 L N -0.687 120.652 121.223 0.195 0.000 2.046 331 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 331 L C 2.768 179.824 176.870 0.310 0.000 1.077 331 L CA 0.969 55.951 54.840 0.237 0.000 0.747 331 L CB -0.560 41.621 42.059 0.203 0.000 0.896 331 L HN 0.310 nan 8.230 nan 0.000 0.432 332 E N 0.337 120.675 120.200 0.229 0.000 2.118 332 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 332 E C 2.206 179.000 176.600 0.323 0.000 0.992 332 E CA 1.862 58.438 56.400 0.293 0.000 0.804 332 E CB 0.092 29.870 29.700 0.131 0.000 0.741 332 E HN 0.542 nan 8.360 nan 0.000 0.458 333 S N -0.760 115.038 115.700 0.164 0.000 2.486 333 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 333 S C 1.945 176.537 174.600 -0.013 0.000 1.011 333 S CA 0.788 59.024 58.200 0.060 0.000 0.921 333 S CB 0.088 63.315 63.200 0.044 0.000 0.785 333 S HN 0.200 nan 8.310 nan 0.000 0.517 334 S N 0.743 116.477 115.700 0.056 0.000 2.523 334 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 334 S C 1.760 176.378 174.600 0.030 0.000 0.996 334 S CA -0.183 58.032 58.200 0.025 0.000 0.921 334 S CB -0.937 62.321 63.200 0.097 0.000 0.829 334 S HN 0.813 nan 8.310 nan 0.000 0.495 335 W N 1.469 122.803 121.300 0.056 0.000 2.305 335 W HA -0.215 4.445 4.660 -0.000 0.000 0.308 335 W C 1.615 178.151 176.519 0.027 0.000 1.226 335 W CA 1.280 58.651 57.345 0.043 0.000 1.253 335 W CB -1.040 28.445 29.460 0.040 0.000 1.146 335 W HN 0.423 nan 8.180 nan 0.000 0.507 336 M N 2.084 121.295 119.600 -0.648 0.000 2.175 336 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 336 M C 1.998 178.195 176.300 -0.172 0.000 1.063 336 M CA 2.116 57.101 55.300 -0.526 0.000 1.119 336 M CB -0.582 31.491 32.600 -0.878 0.000 1.377 336 M HN 0.077 nan 8.290 nan 0.000 0.415 337 E N -1.151 118.963 120.200 -0.143 0.000 2.072 337 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 337 E C 1.965 178.571 176.600 0.009 0.000 0.982 337 E CA 1.439 57.816 56.400 -0.039 0.000 0.803 337 E CB -0.319 29.370 29.700 -0.018 0.000 0.755 337 E HN 0.343 nan 8.360 nan 0.000 0.453 338 V N 1.801 121.725 119.914 0.017 0.000 2.287 338 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 338 V C 2.352 178.432 176.094 -0.024 0.000 1.053 338 V CA 1.599 63.889 62.300 -0.015 0.000 1.027 338 V CB -0.513 31.297 31.823 -0.022 0.000 0.646 338 V HN 0.271 nan 8.190 nan 0.000 0.447 339 L N -1.153 120.092 121.223 0.036 0.000 1.989 339 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 339 L C 2.575 179.470 176.870 0.042 0.000 1.071 339 L CA 2.083 56.957 54.840 0.057 0.000 0.749 339 L CB -0.437 41.712 42.059 0.150 0.000 0.890 339 L HN 0.314 nan 8.230 nan 0.000 0.431 340 M N -1.609 118.017 119.600 0.042 0.000 2.279 340 M HA -0.242 4.238 4.480 -0.000 0.000 0.264 340 M C 2.230 178.560 176.300 0.051 0.000 1.062 340 M CA 1.449 56.771 55.300 0.037 0.000 1.099 340 M CB -0.260 32.363 32.600 0.038 0.000 1.394 340 M HN 0.270 nan 8.290 nan 0.000 0.426 341 M N 0.598 120.237 119.600 0.066 0.000 2.156 341 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 341 M C 2.018 178.387 176.300 0.115 0.000 1.067 341 M CA 1.740 57.100 55.300 0.100 0.000 1.131 341 M CB -0.958 31.695 32.600 0.089 0.000 1.368 341 M HN 0.196 nan 8.290 nan 0.000 0.416 342 G N -0.080 108.773 108.800 0.089 0.000 2.408 342 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 342 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 342 G C 1.433 176.364 174.900 0.052 0.000 1.150 342 G CA 1.041 46.206 45.100 0.109 0.000 0.776 342 G HN 0.483 nan 8.290 nan 0.000 0.542 343 L N 0.426 121.640 121.223 -0.014 0.000 2.027 343 L HA 0.110 4.450 4.340 -0.000 0.000 0.206 343 L C 2.858 179.654 176.870 -0.124 0.000 1.074 343 L CA 1.631 56.400 54.840 -0.118 0.000 0.745 343 L CB -0.361 41.585 42.059 -0.187 0.000 0.898 343 L HN 0.218 nan 8.230 nan 0.000 0.433 344 M N -1.836 117.738 119.600 -0.043 0.000 2.117 344 M HA -0.270 4.210 4.480 -0.000 0.000 0.262 344 M C 2.220 178.501 176.300 -0.031 0.000 1.065 344 M CA 2.184 57.482 55.300 -0.003 0.000 1.114 344 M CB -0.844 31.840 32.600 0.140 0.000 1.361 344 M HN 0.600 nan 8.290 nan 0.000 0.408 345 W N 3.021 124.160 121.300 -0.269 0.000 2.358 345 W HA -0.231 4.428 4.660 -0.000 0.000 0.303 345 W C 2.102 178.450 176.519 -0.284 0.000 1.208 345 W CA 1.852 58.934 57.345 -0.439 0.000 1.274 345 W CB -0.263 28.605 29.460 -0.986 0.000 1.138 345 W HN 0.269 nan 8.180 nan 0.000 0.515 346 R N -0.009 120.280 120.500 -0.350 0.000 2.275 346 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 346 R C 1.622 177.760 176.300 -0.271 0.000 0.989 346 R CA 1.291 57.163 56.100 -0.381 0.000 1.016 346 R CB -0.599 29.641 30.300 -0.099 0.000 0.918 346 R HN -0.088 nan 8.270 nan 0.000 0.473 347 S N 0.912 116.476 115.700 -0.226 0.000 2.535 347 S HA 0.133 4.603 4.470 -0.000 0.000 0.214 347 S C 1.570 176.124 174.600 -0.076 0.000 0.980 347 S CA -0.303 57.811 58.200 -0.143 0.000 0.907 347 S CB 0.002 63.082 63.200 -0.198 0.000 0.790 347 S HN 0.246 nan 8.310 nan 0.000 0.510 348 I N 2.202 122.665 120.570 -0.178 0.000 2.236 348 I HA -0.260 3.910 4.170 -0.000 0.000 0.249 348 I C 0.661 176.679 176.117 -0.166 0.000 1.102 348 I CA 1.494 62.693 61.300 -0.168 0.000 1.365 348 I CB 0.082 37.917 38.000 -0.276 0.000 1.051 348 I HN 0.158 nan 8.210 nan 0.000 0.420 349 D N -0.569 119.700 120.400 -0.219 0.000 2.358 349 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 349 D C -0.031 175.958 176.300 -0.518 0.000 1.123 349 D CA 0.392 54.188 54.000 -0.340 0.000 0.833 349 D CB -0.039 40.509 40.800 -0.420 0.000 0.946 349 D HN 0.511 nan 8.370 nan 0.000 0.505 350 H N 1.094 120.080 119.070 -0.140 0.000 2.379 350 H HA 0.188 4.744 4.556 -0.000 0.000 0.229 350 H C -2.347 172.925 175.328 -0.093 0.000 1.423 350 H CA -1.467 54.515 56.048 -0.110 0.000 1.375 350 H CB 0.894 30.584 29.762 -0.119 0.000 1.592 350 H HN 0.007 nan 8.280 nan 0.000 0.507 351 P HA -0.070 nan 4.420 nan 0.000 0.263 351 P C 1.211 178.508 177.300 -0.005 0.000 1.175 351 P CA 1.333 64.421 63.100 -0.020 0.000 0.761 351 P CB 0.871 32.551 31.700 -0.034 0.000 0.794 352 G N 1.896 110.691 108.800 -0.009 0.000 2.184 352 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.264 352 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.264 352 G C 0.042 174.939 174.900 -0.006 0.000 0.975 352 G CA 0.256 45.356 45.100 0.000 0.000 0.642 352 G HN 0.616 nan 8.290 nan 0.000 0.536 353 K N -0.620 119.766 120.400 -0.024 0.000 2.385 353 K HA 0.749 5.069 4.320 -0.000 0.000 0.248 353 K C -0.615 175.892 176.600 -0.156 0.000 0.955 353 K CA -0.913 55.339 56.287 -0.058 0.000 0.816 353 K CB 2.091 34.578 32.500 -0.022 0.000 1.250 353 K HN 0.067 nan 8.250 nan 0.000 0.434 354 L N 3.376 124.446 121.223 -0.254 0.000 2.316 354 L HA 0.380 4.719 4.340 -0.000 0.000 0.280 354 L C -0.738 175.838 176.870 -0.488 0.000 1.006 354 L CA -0.914 53.630 54.840 -0.493 0.000 0.836 354 L CB 1.068 42.634 42.059 -0.822 0.000 1.221 354 L HN 0.465 nan 8.230 nan 0.000 0.418 355 I N 3.762 124.067 120.570 -0.441 0.000 2.227 355 I HA 0.063 4.233 4.170 -0.000 0.000 0.297 355 I C 0.798 176.754 176.117 -0.269 0.000 1.173 355 I CA 0.302 61.412 61.300 -0.317 0.000 1.356 355 I CB -0.321 37.467 38.000 -0.354 0.000 1.485 355 I HN 0.434 nan 8.210 nan 0.000 0.604 356 F N 3.158 123.052 119.950 -0.095 0.000 2.216 356 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 356 F C 1.437 177.220 175.800 -0.029 0.000 1.085 356 F CA 0.872 58.835 58.000 -0.063 0.000 1.326 356 F CB -0.055 38.914 39.000 -0.052 0.000 1.027 356 F HN 0.462 nan 8.300 nan 0.000 0.497 357 A N -2.010 120.906 122.820 0.160 0.000 2.597 357 A HA 0.470 4.790 4.320 -0.000 0.000 0.292 357 A C -2.128 175.509 177.584 0.088 0.000 1.057 357 A CA -1.025 51.094 52.037 0.137 0.000 0.674 357 A CB 0.113 19.191 19.000 0.130 0.000 1.278 357 A HN -0.169 nan 8.150 nan 0.000 0.416 358 P HA -0.158 nan 4.420 nan 0.000 0.216 358 P C 0.518 177.830 177.300 0.020 0.000 1.154 358 P CA 1.811 64.922 63.100 0.020 0.000 0.865 358 P CB 0.331 32.045 31.700 0.023 0.000 0.789 359 D N -2.021 118.407 120.400 0.046 0.000 2.354 359 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 359 D C 0.089 176.430 176.300 0.068 0.000 1.015 359 D CA 0.229 54.256 54.000 0.044 0.000 0.867 359 D CB 0.040 40.864 40.800 0.041 0.000 0.933 359 D HN 0.014 nan 8.370 nan 0.000 0.520 360 L N 1.628 122.908 121.223 0.096 0.000 2.445 360 L HA 0.337 4.677 4.340 -0.000 0.000 0.252 360 L C -1.281 175.698 176.870 0.182 0.000 1.105 360 L CA -0.552 54.376 54.840 0.146 0.000 0.943 360 L CB 1.089 43.240 42.059 0.153 0.000 1.277 360 L HN -0.364 nan 8.230 nan 0.000 0.465 361 V N 4.900 124.892 119.914 0.131 0.000 2.459 361 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 361 V C -0.038 176.139 176.094 0.138 0.000 1.029 361 V CA -0.555 61.800 62.300 0.093 0.000 0.874 361 V CB 1.882 33.696 31.823 -0.014 0.000 0.985 361 V HN 0.441 nan 8.190 nan 0.000 0.438 362 L N 3.695 125.014 121.223 0.159 0.000 2.381 362 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 362 L C -0.524 176.405 176.870 0.099 0.000 0.997 362 L CA -0.768 54.173 54.840 0.168 0.000 0.818 362 L CB 2.236 44.450 42.059 0.260 0.000 1.310 362 L HN 0.542 nan 8.230 nan 0.000 0.416 363 D N 1.224 121.694 120.400 0.117 0.000 2.348 363 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 363 D C 0.766 177.159 176.300 0.155 0.000 1.110 363 D CA -0.568 53.488 54.000 0.094 0.000 0.967 363 D CB 1.637 42.487 40.800 0.083 0.000 1.139 363 D HN 0.455 nan 8.370 nan 0.000 0.466 364 R N 0.953 121.534 120.500 0.136 0.000 2.096 364 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 364 R C 0.699 177.120 176.300 0.203 0.000 1.139 364 R CA 1.846 58.073 56.100 0.211 0.000 0.952 364 R CB -0.331 30.047 30.300 0.131 0.000 0.854 364 R HN 0.407 nan 8.270 nan 0.000 0.436 365 D N 0.153 120.627 120.400 0.123 0.000 2.218 365 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 365 D C 1.627 177.975 176.300 0.080 0.000 0.976 365 D CA 1.105 55.155 54.000 0.083 0.000 0.853 365 D CB -0.017 40.821 40.800 0.062 0.000 0.939 365 D HN 0.459 nan 8.370 nan 0.000 0.481 366 E N -0.126 120.146 120.200 0.119 0.000 2.347 366 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 366 E C 2.141 178.777 176.600 0.060 0.000 1.008 366 E CA 0.566 57.031 56.400 0.108 0.000 0.852 366 E CB -0.079 29.710 29.700 0.149 0.000 0.783 366 E HN 0.302 nan 8.360 nan 0.000 0.505 367 G N 1.635 110.489 108.800 0.091 0.000 2.498 367 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 367 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 367 G C 1.304 176.046 174.900 -0.264 0.000 1.119 367 G CA 0.236 45.216 45.100 -0.201 0.000 0.766 367 G HN 0.140 nan 8.290 nan 0.000 0.552 368 K N 0.871 121.199 120.400 -0.119 0.000 2.616 368 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 368 K C 2.152 178.708 176.600 -0.073 0.000 1.031 368 K CA 0.329 56.561 56.287 -0.092 0.000 1.004 368 K CB 0.106 32.584 32.500 -0.037 0.000 0.810 368 K HN 0.198 nan 8.250 nan 0.000 0.497 369 S N 0.546 116.192 115.700 -0.089 0.000 2.436 369 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 369 S C 0.751 175.302 174.600 -0.082 0.000 1.014 369 S CA 0.349 58.514 58.200 -0.059 0.000 0.950 369 S CB 0.181 63.343 63.200 -0.062 0.000 0.784 369 S HN 0.163 nan 8.310 nan 0.000 0.504 370 V N 1.516 121.344 119.914 -0.142 0.000 2.334 370 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 370 V C -0.463 175.579 176.094 -0.087 0.000 1.016 370 V CA -1.224 61.005 62.300 -0.117 0.000 0.832 370 V CB 1.043 32.759 31.823 -0.178 0.000 0.999 370 V HN 0.080 nan 8.190 nan 0.000 0.439 371 E N 4.478 124.668 120.200 -0.015 0.000 2.757 371 E HA 0.359 4.709 4.350 -0.000 0.000 0.238 371 E C 1.204 177.881 176.600 0.129 0.000 1.057 371 E CA 1.658 58.068 56.400 0.017 0.000 0.952 371 E CB -0.227 29.478 29.700 0.010 0.000 0.934 371 E HN 1.342 nan 8.360 nan 0.000 0.518 372 G N 4.105 112.957 108.800 0.086 0.000 2.493 372 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.206 372 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.206 372 G C 0.896 175.790 174.900 -0.010 0.000 1.109 372 G CA 0.110 45.338 45.100 0.213 0.000 0.689 372 G HN 0.849 nan 8.290 nan 0.000 0.516 373 I N 1.365 121.734 120.570 -0.334 0.000 2.761 373 I HA 0.080 4.250 4.170 -0.000 0.000 0.266 373 I C 2.207 178.027 176.117 -0.495 0.000 1.239 373 I CA 1.520 62.481 61.300 -0.566 0.000 1.451 373 I CB -0.619 36.908 38.000 -0.787 0.000 1.096 373 I HN 0.397 nan 8.210 nan 0.000 0.465 374 L N 0.596 121.611 121.223 -0.347 0.000 1.990 374 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 374 L C 2.775 179.619 176.870 -0.043 0.000 1.072 374 L CA 2.299 57.016 54.840 -0.207 0.000 0.755 374 L CB -0.457 41.540 42.059 -0.104 0.000 0.889 374 L HN 0.505 nan 8.230 nan 0.000 0.432 375 E N 0.163 120.350 120.200 -0.022 0.000 2.110 375 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 375 E C 2.257 178.893 176.600 0.060 0.000 0.988 375 E CA 1.213 57.632 56.400 0.031 0.000 0.804 375 E CB -0.046 29.674 29.700 0.033 0.000 0.745 375 E HN 0.539 nan 8.360 nan 0.000 0.458 376 I N 0.285 120.878 120.570 0.039 0.000 2.315 376 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 376 I C 1.922 178.198 176.117 0.265 0.000 1.117 376 I CA 0.644 62.003 61.300 0.099 0.000 1.404 376 I CB -0.182 37.843 38.000 0.042 0.000 1.071 376 I HN 0.140 nan 8.210 nan 0.000 0.419 377 F N 1.164 121.112 119.950 -0.003 0.000 2.186 377 F HA -0.198 4.328 4.527 -0.000 0.000 0.299 377 F C 2.287 178.093 175.800 0.010 0.000 1.090 377 F CA 1.104 59.112 58.000 0.014 0.000 1.307 377 F CB -0.980 38.033 39.000 0.021 0.000 1.019 377 F HN 0.132 nan 8.300 nan 0.000 0.489 378 D N -0.423 120.101 120.400 0.208 0.000 2.178 378 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 378 D C 2.433 178.786 176.300 0.089 0.000 0.974 378 D CA 0.989 55.059 54.000 0.117 0.000 0.841 378 D CB -0.325 40.529 40.800 0.089 0.000 0.953 378 D HN 0.243 nan 8.370 nan 0.000 0.478 379 M N -0.083 119.578 119.600 0.103 0.000 2.086 379 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 379 M C 2.309 178.653 176.300 0.073 0.000 1.067 379 M CA 1.132 56.490 55.300 0.098 0.000 1.116 379 M CB -0.332 32.330 32.600 0.103 0.000 1.348 379 M HN 0.001 nan 8.290 nan 0.000 0.407 380 L N 0.180 121.441 121.223 0.064 0.000 1.994 380 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 380 L C 2.468 179.336 176.870 -0.003 0.000 1.071 380 L CA 1.314 56.167 54.840 0.022 0.000 0.745 380 L CB -0.829 41.208 42.059 -0.037 0.000 0.892 380 L HN 0.311 nan 8.230 nan 0.000 0.431 381 L N -0.224 120.988 121.223 -0.017 0.000 2.042 381 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 381 L C 2.859 179.722 176.870 -0.013 0.000 1.076 381 L CA 1.355 56.180 54.840 -0.025 0.000 0.749 381 L CB -0.735 41.316 42.059 -0.013 0.000 0.893 381 L HN 0.274 nan 8.230 nan 0.000 0.432 382 A N -0.762 122.056 122.820 -0.005 0.000 1.930 382 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 382 A C 2.364 179.901 177.584 -0.080 0.000 1.175 382 A CA 2.190 54.209 52.037 -0.030 0.000 0.627 382 A CB -0.815 18.177 19.000 -0.012 0.000 0.815 382 A HN 0.396 nan 8.150 nan 0.000 0.443 383 T N -0.234 114.278 114.554 -0.070 0.000 2.737 383 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 383 T C 2.023 176.660 174.700 -0.105 0.000 1.038 383 T CA 1.856 63.855 62.100 -0.167 0.000 1.144 383 T CB -0.590 68.236 68.868 -0.070 0.000 0.866 383 T HN 0.529 nan 8.240 nan 0.000 0.434 384 T N 1.693 116.285 114.554 0.064 0.000 2.699 384 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 384 T C 2.290 177.039 174.700 0.081 0.000 1.036 384 T CA 1.554 63.749 62.100 0.159 0.000 1.147 384 T CB -0.531 68.370 68.868 0.055 0.000 0.862 384 T HN 0.381 nan 8.240 nan 0.000 0.446 385 S N 0.599 116.298 115.700 -0.002 0.000 2.370 385 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 385 S C 2.190 176.765 174.600 -0.043 0.000 1.033 385 S CA 1.518 59.705 58.200 -0.023 0.000 1.011 385 S CB -0.206 62.971 63.200 -0.039 0.000 0.852 385 S HN 0.323 nan 8.310 nan 0.000 0.457 386 R N 0.386 120.812 120.500 -0.123 0.000 2.073 386 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 386 R C 1.794 178.033 176.300 -0.101 0.000 1.134 386 R CA 1.926 57.914 56.100 -0.186 0.000 0.952 386 R CB -1.328 28.750 30.300 -0.369 0.000 0.850 386 R HN 0.469 nan 8.270 nan 0.000 0.433 387 F N 0.653 120.597 119.950 -0.010 0.000 2.202 387 F HA -0.065 4.462 4.527 -0.000 0.000 0.301 387 F C 2.468 178.281 175.800 0.020 0.000 1.082 387 F CA 1.701 59.716 58.000 0.025 0.000 1.313 387 F CB -0.559 38.478 39.000 0.061 0.000 1.024 387 F HN 0.116 nan 8.300 nan 0.000 0.495 388 R N 0.430 121.035 120.500 0.174 0.000 2.075 388 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 388 R C 1.912 178.242 176.300 0.050 0.000 1.126 388 R CA 1.537 57.683 56.100 0.077 0.000 0.963 388 R CB -0.160 30.151 30.300 0.019 0.000 0.858 388 R HN 0.068 nan 8.270 nan 0.000 0.435 389 E N 0.319 120.539 120.200 0.032 0.000 2.204 389 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 389 E C 1.461 178.080 176.600 0.031 0.000 0.989 389 E CA 0.769 57.176 56.400 0.013 0.000 0.824 389 E CB 0.101 29.793 29.700 -0.013 0.000 0.756 389 E HN 0.361 nan 8.360 nan 0.000 0.477 390 L N 0.217 121.479 121.223 0.066 0.000 2.591 390 L HA 0.113 4.452 4.340 -0.000 0.000 0.228 390 L C 0.022 176.951 176.870 0.098 0.000 1.133 390 L CA 0.026 54.915 54.840 0.083 0.000 0.880 390 L CB -0.092 42.041 42.059 0.123 0.000 1.033 390 L HN 0.007 nan 8.230 nan 0.000 0.450 391 K N 1.248 121.705 120.400 0.095 0.000 3.278 391 K HA -0.208 4.112 4.320 -0.000 0.000 0.270 391 K C 0.017 176.694 176.600 0.129 0.000 0.955 391 K CA 0.166 56.505 56.287 0.088 0.000 0.723 391 K CB -1.471 31.061 32.500 0.053 0.000 1.382 391 K HN 0.127 nan 8.250 nan 0.000 0.461 392 L N 1.340 122.674 121.223 0.185 0.000 2.559 392 L HA -0.097 4.243 4.340 -0.000 0.000 0.282 392 L C 0.467 177.487 176.870 0.250 0.000 1.232 392 L CA 1.138 56.102 54.840 0.207 0.000 0.885 392 L CB 0.508 42.693 42.059 0.210 0.000 1.131 392 L HN 0.110 nan 8.230 nan 0.000 0.498 393 Q N 3.019 122.929 119.800 0.184 0.000 2.226 393 Q HA 0.111 4.451 4.340 -0.000 0.000 0.256 393 Q C 0.550 176.635 176.000 0.141 0.000 0.962 393 Q CA -0.436 55.492 55.803 0.209 0.000 0.887 393 Q CB 1.321 30.131 28.738 0.119 0.000 1.282 393 Q HN 0.846 nan 8.270 nan 0.000 0.449 394 H N 2.649 121.786 119.070 0.113 0.000 2.265 394 H HA -0.174 4.381 4.556 -0.000 0.000 0.293 394 H C 1.191 176.422 175.328 -0.161 0.000 1.089 394 H CA 2.631 58.581 56.048 -0.163 0.000 1.244 394 H CB 0.494 30.326 29.762 0.116 0.000 1.355 394 H HN 0.490 nan 8.280 nan 0.000 0.485 395 K N -0.016 120.349 120.400 -0.058 0.000 2.097 395 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 395 K C 2.287 178.800 176.600 -0.145 0.000 1.049 395 K CA 1.658 57.880 56.287 -0.108 0.000 0.933 395 K CB -0.043 32.478 32.500 0.036 0.000 0.717 395 K HN 0.548 nan 8.250 nan 0.000 0.442 396 E N 0.028 120.172 120.200 -0.093 0.000 2.051 396 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 396 E C 1.931 178.438 176.600 -0.155 0.000 0.991 396 E CA 1.263 57.619 56.400 -0.073 0.000 0.799 396 E CB -0.229 29.466 29.700 -0.007 0.000 0.748 396 E HN 0.352 nan 8.360 nan 0.000 0.449 397 Y N 1.882 121.946 120.300 -0.394 0.000 2.128 397 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 397 Y C 1.881 177.501 175.900 -0.468 0.000 1.154 397 Y CA 1.386 59.156 58.100 -0.550 0.000 1.149 397 Y CB -0.508 37.321 38.460 -1.053 0.000 0.976 397 Y HN -0.063 nan 8.280 nan 0.000 0.505 398 L N -0.696 119.951 121.223 -0.960 0.000 1.990 398 L HA -0.338 4.002 4.340 -0.000 0.000 0.213 398 L C 2.704 179.323 176.870 -0.419 0.000 1.072 398 L CA 1.781 56.142 54.840 -0.798 0.000 0.755 398 L CB -1.100 40.647 42.059 -0.521 0.000 0.889 398 L HN 0.385 nan 8.230 nan 0.000 0.432 399 C N -1.233 117.908 119.300 -0.265 0.000 2.432 399 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 399 C C 2.847 177.766 174.990 -0.118 0.000 1.249 399 C CA 0.319 59.255 59.018 -0.137 0.000 1.725 399 C CB -0.553 27.148 27.740 -0.065 0.000 2.028 399 C HN 0.349 nan 8.230 nan 0.000 0.477 400 V N 0.971 120.801 119.914 -0.139 0.000 2.332 400 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 400 V C 2.544 178.596 176.094 -0.070 0.000 1.055 400 V CA 2.187 64.444 62.300 -0.072 0.000 1.038 400 V CB -0.589 31.202 31.823 -0.053 0.000 0.651 400 V HN 0.578 nan 8.190 nan 0.000 0.450 401 K N -0.082 120.210 120.400 -0.180 0.000 1.985 401 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 401 K C 2.216 178.875 176.600 0.098 0.000 1.047 401 K CA 1.695 57.919 56.287 -0.106 0.000 0.932 401 K CB -0.461 31.849 32.500 -0.318 0.000 0.716 401 K HN 0.425 nan 8.250 nan 0.000 0.439 402 A N 0.916 123.815 122.820 0.132 0.000 1.978 402 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 402 A C 2.107 179.726 177.584 0.057 0.000 1.170 402 A CA 1.860 53.972 52.037 0.124 0.000 0.636 402 A CB -0.532 18.452 19.000 -0.027 0.000 0.810 402 A HN 0.381 nan 8.150 nan 0.000 0.448 403 M N -0.999 118.619 119.600 0.030 0.000 2.175 403 M HA -0.065 4.414 4.480 -0.000 0.000 0.264 403 M C 2.032 178.365 176.300 0.056 0.000 1.063 403 M CA 1.390 56.709 55.300 0.031 0.000 1.119 403 M CB -0.470 32.142 32.600 0.021 0.000 1.377 403 M HN 0.390 nan 8.290 nan 0.000 0.415 404 I N 0.092 120.705 120.570 0.071 0.000 2.315 404 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 404 I C 2.377 178.553 176.117 0.098 0.000 1.117 404 I CA 0.697 62.045 61.300 0.080 0.000 1.404 404 I CB -0.272 37.774 38.000 0.076 0.000 1.071 404 I HN 0.259 nan 8.210 nan 0.000 0.419 405 L N 0.862 122.170 121.223 0.141 0.000 2.005 405 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 405 L C 2.170 179.106 176.870 0.109 0.000 1.072 405 L CA 1.926 56.859 54.840 0.156 0.000 0.744 405 L CB -0.573 41.603 42.059 0.196 0.000 0.895 405 L HN 0.122 nan 8.230 nan 0.000 0.433 406 L N -0.342 120.930 121.223 0.081 0.000 2.376 406 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 406 L C 1.433 178.341 176.870 0.064 0.000 1.133 406 L CA 1.076 55.961 54.840 0.075 0.000 0.816 406 L CB -0.540 41.548 42.059 0.048 0.000 0.933 406 L HN 0.429 nan 8.230 nan 0.000 0.449 407 N N -0.818 117.918 118.700 0.060 0.000 2.214 407 N HA -0.053 4.686 4.740 -0.000 0.000 0.214 407 N C 1.628 177.168 175.510 0.050 0.000 1.132 407 N CA 0.470 53.550 53.050 0.051 0.000 0.856 407 N CB 0.313 38.828 38.487 0.047 0.000 1.020 407 N HN 0.124 nan 8.380 nan 0.000 0.509 408 S N -2.209 113.525 115.700 0.057 0.000 2.453 408 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 408 S C 0.762 175.387 174.600 0.042 0.000 1.005 408 S CA 0.042 58.270 58.200 0.047 0.000 0.949 408 S CB 0.045 63.278 63.200 0.054 0.000 0.774 408 S HN 0.060 nan 8.310 nan 0.000 0.510 409 S N 0.441 116.169 115.700 0.048 0.000 2.600 409 S HA 0.881 5.351 4.470 -0.000 0.000 0.300 409 S C -0.577 174.053 174.600 0.050 0.000 1.087 409 S CA -0.736 57.492 58.200 0.047 0.000 0.965 409 S CB 1.528 64.754 63.200 0.043 0.000 1.089 409 S HN 0.436 nan 8.310 nan 0.000 0.496 424 R N 1.332 121.847 120.500 0.025 0.000 2.171 424 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 424 R C 1.570 177.893 176.300 0.039 0.000 1.116 424 R CA 2.396 58.506 56.100 0.016 0.000 0.901 424 R CB -0.660 29.634 30.300 -0.009 0.000 0.850 424 R HN 0.599 nan 8.270 nan 0.000 0.431 425 K N 0.019 120.437 120.400 0.030 0.000 2.057 425 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 425 K C 2.244 178.901 176.600 0.094 0.000 1.049 425 K CA 1.547 57.874 56.287 0.067 0.000 0.931 425 K CB -0.288 32.226 32.500 0.024 0.000 0.714 425 K HN 0.084 nan 8.250 nan 0.000 0.440 426 L N 1.278 122.532 121.223 0.052 0.000 1.951 426 L HA -0.278 4.061 4.340 -0.000 0.000 0.222 426 L C 2.547 179.452 176.870 0.059 0.000 1.078 426 L CA 2.285 57.151 54.840 0.045 0.000 0.778 426 L CB -1.282 40.798 42.059 0.036 0.000 0.893 426 L HN 0.196 nan 8.230 nan 0.000 0.436 427 A N -1.476 121.382 122.820 0.064 0.000 1.892 427 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 427 A C 2.299 179.928 177.584 0.076 0.000 1.188 427 A CA 2.180 54.254 52.037 0.062 0.000 0.631 427 A CB -1.071 17.965 19.000 0.061 0.000 0.822 427 A HN 0.676 nan 8.150 nan 0.000 0.447 428 H N -0.376 118.696 119.070 0.003 0.000 2.289 428 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 428 H C 1.815 177.141 175.328 -0.003 0.000 1.091 428 H CA 2.093 58.139 56.048 -0.002 0.000 1.274 428 H CB -0.393 29.365 29.762 -0.007 0.000 1.364 428 H HN 0.357 nan 8.280 nan 0.000 0.490 429 L N -0.728 120.476 121.223 -0.032 0.000 2.046 429 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 429 L C 2.332 179.153 176.870 -0.081 0.000 1.077 429 L CA 1.228 56.015 54.840 -0.087 0.000 0.747 429 L CB -0.273 41.790 42.059 0.006 0.000 0.896 429 L HN 0.371 nan 8.230 nan 0.000 0.432 430 L N -0.196 121.010 121.223 -0.029 0.000 2.093 430 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 430 L C 2.069 178.919 176.870 -0.033 0.000 1.085 430 L CA 1.729 56.559 54.840 -0.017 0.000 0.755 430 L CB -0.879 41.188 42.059 0.013 0.000 0.904 430 L HN 0.245 nan 8.230 nan 0.000 0.435 431 N N -0.001 118.673 118.700 -0.044 0.000 2.331 431 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 431 N C 1.790 177.252 175.510 -0.079 0.000 1.019 431 N CA 1.183 54.208 53.050 -0.041 0.000 0.881 431 N CB -0.205 38.271 38.487 -0.018 0.000 0.972 431 N HN 0.522 nan 8.380 nan 0.000 0.435 432 A N 0.402 123.131 122.820 -0.152 0.000 1.898 432 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 432 A C 2.394 179.917 177.584 -0.101 0.000 1.181 432 A CA 1.119 53.056 52.037 -0.168 0.000 0.620 432 A CB -0.671 18.170 19.000 -0.266 0.000 0.819 432 A HN 0.086 nan 8.150 nan 0.000 0.442 433 V N -0.256 119.608 119.914 -0.084 0.000 2.407 433 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 433 V C 2.680 178.760 176.094 -0.023 0.000 1.055 433 V CA 2.386 64.652 62.300 -0.056 0.000 1.049 433 V CB -1.177 30.615 31.823 -0.052 0.000 0.662 433 V HN 0.587 nan 8.190 nan 0.000 0.455 434 T N -0.802 113.742 114.554 -0.017 0.000 2.867 434 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 434 T C 1.765 176.479 174.700 0.023 0.000 1.057 434 T CA 1.505 63.609 62.100 0.007 0.000 1.136 434 T CB -0.311 68.562 68.868 0.008 0.000 0.874 434 T HN 0.439 nan 8.240 nan 0.000 0.466 435 D N 1.104 121.509 120.400 0.007 0.000 2.084 435 D HA -0.001 4.639 4.640 -0.000 0.000 0.196 435 D C 2.387 178.734 176.300 0.079 0.000 0.985 435 D CA 1.222 55.239 54.000 0.029 0.000 0.826 435 D CB -0.321 40.471 40.800 -0.013 0.000 0.978 435 D HN 0.333 nan 8.370 nan 0.000 0.456 436 A N 0.693 123.538 122.820 0.043 0.000 1.948 436 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 436 A C 2.190 179.888 177.584 0.190 0.000 1.177 436 A CA 1.387 53.483 52.037 0.099 0.000 0.636 436 A CB -0.721 18.284 19.000 0.008 0.000 0.815 436 A HN 0.343 nan 8.150 nan 0.000 0.449 437 L N -0.126 121.158 121.223 0.102 0.000 2.005 437 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 437 L C 2.399 179.327 176.870 0.097 0.000 1.072 437 L CA 2.031 56.921 54.840 0.083 0.000 0.744 437 L CB -0.764 41.321 42.059 0.043 0.000 0.895 437 L HN 0.144 nan 8.230 nan 0.000 0.433 438 V N -0.861 119.112 119.914 0.098 0.000 2.282 438 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 438 V C 2.219 178.378 176.094 0.109 0.000 1.057 438 V CA 2.279 64.630 62.300 0.085 0.000 1.032 438 V CB -1.189 30.684 31.823 0.083 0.000 0.645 438 V HN 0.793 nan 8.190 nan 0.000 0.447 439 W N 0.566 121.862 121.300 -0.008 0.000 2.333 439 W HA -0.235 4.425 4.660 -0.000 0.000 0.316 439 W C 2.353 178.870 176.519 -0.003 0.000 1.215 439 W CA 2.425 59.766 57.345 -0.006 0.000 1.278 439 W CB -0.664 28.789 29.460 -0.011 0.000 1.154 439 W HN 0.042 nan 8.180 nan 0.000 0.486 440 V N 1.404 121.316 119.914 -0.003 0.000 2.252 440 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 440 V C 2.314 178.269 176.094 -0.233 0.000 1.056 440 V CA 2.416 64.585 62.300 -0.218 0.000 1.022 440 V CB -1.061 30.762 31.823 -0.000 0.000 0.641 440 V HN 0.246 nan 8.190 nan 0.000 0.445 441 I N 0.268 120.776 120.570 -0.103 0.000 2.399 441 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 441 I C 2.505 178.548 176.117 -0.123 0.000 1.146 441 I CA 1.382 62.634 61.300 -0.080 0.000 1.412 441 I CB -0.482 37.504 38.000 -0.023 0.000 1.076 441 I HN 0.324 nan 8.210 nan 0.000 0.432 442 A N 1.463 124.176 122.820 -0.179 0.000 1.968 442 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 442 A C 2.136 179.575 177.584 -0.241 0.000 1.169 442 A CA 1.342 53.269 52.037 -0.184 0.000 0.638 442 A CB -0.424 18.479 19.000 -0.161 0.000 0.812 442 A HN 0.551 nan 8.150 nan 0.000 0.446 443 K N -0.486 119.682 120.400 -0.386 0.000 2.551 443 K HA 0.167 4.487 4.320 -0.000 0.000 0.192 443 K C 1.454 177.939 176.600 -0.191 0.000 1.027 443 K CA 0.926 57.018 56.287 -0.326 0.000 1.059 443 K CB -0.045 32.165 32.500 -0.483 0.000 0.831 443 K HN 0.182 nan 8.250 nan 0.000 0.508 444 S N 0.373 115.982 115.700 -0.151 0.000 2.377 444 S HA 0.055 4.525 4.470 -0.000 0.000 0.223 444 S C 1.488 176.049 174.600 -0.066 0.000 1.030 444 S CA 1.289 59.434 58.200 -0.091 0.000 0.970 444 S CB -0.313 62.846 63.200 -0.069 0.000 0.830 444 S HN 0.767 nan 8.310 nan 0.000 0.473 445 G N 0.801 109.562 108.800 -0.065 0.000 2.195 445 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 445 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 445 G C 0.317 175.198 174.900 -0.031 0.000 0.990 445 G CA 0.069 45.142 45.100 -0.045 0.000 0.639 445 G HN 0.769 nan 8.290 nan 0.000 0.514 446 I N 1.065 121.618 120.570 -0.030 0.000 2.938 446 I HA 0.577 4.746 4.170 -0.000 0.000 0.285 446 I C 1.157 177.264 176.117 -0.016 0.000 1.182 446 I CA -0.150 61.139 61.300 -0.019 0.000 1.388 446 I CB 0.573 38.564 38.000 -0.015 0.000 1.390 446 I HN 0.449 nan 8.210 nan 0.000 0.600 447 S N 3.092 118.786 115.700 -0.010 0.000 2.580 447 S HA 0.054 4.524 4.470 -0.000 0.000 0.261 447 S C 1.030 175.627 174.600 -0.006 0.000 1.366 447 S CA -0.015 58.181 58.200 -0.007 0.000 0.996 447 S CB 1.093 64.291 63.200 -0.004 0.000 0.902 447 S HN 0.751 nan 8.310 nan 0.000 0.566 448 S N 0.569 116.267 115.700 -0.003 0.000 2.368 448 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 448 S C 1.990 176.592 174.600 0.003 0.000 1.030 448 S CA 1.083 59.283 58.200 0.001 0.000 0.999 448 S CB -0.535 62.667 63.200 0.004 0.000 0.844 448 S HN 0.761 nan 8.310 nan 0.000 0.459 449 Q N 1.062 120.864 119.800 0.003 0.000 2.124 449 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 449 Q C 1.941 177.943 176.000 0.004 0.000 0.977 449 Q CA 1.448 57.254 55.803 0.004 0.000 0.850 449 Q CB -0.177 28.563 28.738 0.003 0.000 0.901 449 Q HN 0.655 nan 8.270 nan 0.000 0.429 450 Q N -0.577 119.224 119.800 0.002 0.000 2.187 450 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 450 Q C 2.132 178.134 176.000 0.004 0.000 0.957 450 Q CA 0.834 56.638 55.803 0.002 0.000 0.857 450 Q CB 0.077 28.814 28.738 -0.001 0.000 0.929 450 Q HN 0.445 nan 8.270 nan 0.000 0.453 451 Q N 0.002 119.802 119.800 0.001 0.000 2.079 451 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 451 Q C 2.236 178.242 176.000 0.010 0.000 0.974 451 Q CA 1.375 57.178 55.803 0.001 0.000 0.840 451 Q CB 0.033 28.768 28.738 -0.005 0.000 0.898 451 Q HN 0.219 nan 8.270 nan 0.000 0.430 452 S N 0.636 116.342 115.700 0.011 0.000 2.356 452 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 452 S C 1.942 176.552 174.600 0.017 0.000 1.032 452 S CA 1.112 59.321 58.200 0.015 0.000 1.005 452 S CB -0.158 63.050 63.200 0.013 0.000 0.867 452 S HN 0.315 nan 8.310 nan 0.000 0.449 453 M N 0.627 120.235 119.600 0.014 0.000 2.082 453 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 453 M C 2.469 178.781 176.300 0.020 0.000 1.069 453 M CA 1.507 56.815 55.300 0.014 0.000 1.102 453 M CB -0.400 32.206 32.600 0.010 0.000 1.336 453 M HN 0.214 nan 8.290 nan 0.000 0.404 454 R N 0.322 120.835 120.500 0.022 0.000 2.115 454 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 454 R C 2.092 178.418 176.300 0.043 0.000 1.111 454 R CA 1.068 57.188 56.100 0.032 0.000 0.976 454 R CB -0.180 30.137 30.300 0.028 0.000 0.870 454 R HN 0.238 nan 8.270 nan 0.000 0.445 455 L N 0.465 121.710 121.223 0.037 0.000 2.056 455 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 455 L C 2.178 179.076 176.870 0.047 0.000 1.078 455 L CA 2.059 56.925 54.840 0.043 0.000 0.749 455 L CB -0.627 41.453 42.059 0.035 0.000 0.901 455 L HN 0.193 nan 8.230 nan 0.000 0.433 456 A N -0.468 122.374 122.820 0.037 0.000 1.873 456 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 456 A C 2.130 179.737 177.584 0.038 0.000 1.186 456 A CA 2.059 54.117 52.037 0.035 0.000 0.616 456 A CB -1.003 18.013 19.000 0.025 0.000 0.823 456 A HN 0.651 nan 8.150 nan 0.000 0.442 457 N N -0.638 118.081 118.700 0.033 0.000 2.166 457 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 457 N C 1.457 176.991 175.510 0.041 0.000 1.019 457 N CA 1.168 54.232 53.050 0.023 0.000 0.856 457 N CB -0.178 38.318 38.487 0.015 0.000 0.993 457 N HN 0.284 nan 8.380 nan 0.000 0.426 458 L N 0.775 122.050 121.223 0.086 0.000 2.023 458 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 458 L C 1.976 178.939 176.870 0.153 0.000 1.073 458 L CA 1.322 56.259 54.840 0.163 0.000 0.745 458 L CB -0.736 41.424 42.059 0.168 0.000 0.900 458 L HN 0.226 nan 8.230 nan 0.000 0.435 459 L N -1.646 119.641 121.223 0.107 0.000 2.141 459 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 459 L C 2.503 179.425 176.870 0.087 0.000 1.094 459 L CA 0.935 55.832 54.840 0.095 0.000 0.763 459 L CB -0.408 41.692 42.059 0.069 0.000 0.908 459 L HN 0.336 nan 8.230 nan 0.000 0.437 460 M N -0.610 119.033 119.600 0.071 0.000 2.213 460 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 460 M C 2.138 178.509 176.300 0.117 0.000 1.062 460 M CA 1.559 56.904 55.300 0.074 0.000 1.105 460 M CB -0.273 32.359 32.600 0.053 0.000 1.385 460 M HN 0.290 nan 8.290 nan 0.000 0.417 461 L N 0.080 121.345 121.223 0.069 0.000 2.456 461 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 461 L C 2.123 179.079 176.870 0.144 0.000 1.148 461 L CA 0.396 55.247 54.840 0.019 0.000 0.825 461 L CB -0.379 41.524 42.059 -0.260 0.000 0.937 461 L HN 0.378 nan 8.230 nan 0.000 0.450 462 L N -1.378 119.939 121.223 0.156 0.000 2.093 462 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 462 L C 2.626 179.569 176.870 0.121 0.000 1.085 462 L CA 0.861 55.792 54.840 0.151 0.000 0.755 462 L CB -0.440 41.689 42.059 0.117 0.000 0.904 462 L HN 0.193 nan 8.230 nan 0.000 0.435 463 S N -1.004 114.752 115.700 0.094 0.000 2.383 463 S HA -0.214 4.255 4.470 -0.000 0.000 0.229 463 S C 1.796 176.389 174.600 -0.011 0.000 1.030 463 S CA 1.325 59.533 58.200 0.013 0.000 1.002 463 S CB -0.328 62.834 63.200 -0.063 0.000 0.829 463 S HN 0.506 nan 8.310 nan 0.000 0.467 464 H N 0.233 119.321 119.070 0.030 0.000 2.395 464 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 464 H C 2.082 177.464 175.328 0.090 0.000 1.070 464 H CA 1.199 57.280 56.048 0.054 0.000 1.356 464 H CB -0.365 29.390 29.762 -0.012 0.000 1.401 464 H HN 0.147 nan 8.280 nan 0.000 0.524 465 V N 0.693 120.726 119.914 0.198 0.000 2.295 465 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 465 V C 2.494 178.645 176.094 0.094 0.000 1.049 465 V CA 2.050 64.442 62.300 0.154 0.000 1.024 465 V CB -0.385 31.544 31.823 0.177 0.000 0.648 465 V HN 0.258 nan 8.190 nan 0.000 0.447 466 R N -0.054 120.496 120.500 0.083 0.000 2.096 466 R HA -0.209 4.130 4.340 -0.000 0.000 0.235 466 R C 2.269 178.598 176.300 0.048 0.000 1.127 466 R CA 2.014 58.139 56.100 0.043 0.000 0.968 466 R CB -0.859 29.465 30.300 0.041 0.000 0.861 466 R HN 0.703 nan 8.270 nan 0.000 0.440 467 H N -0.384 118.671 119.070 -0.024 0.000 2.357 467 H HA 0.114 4.670 4.556 -0.000 0.000 0.301 467 H C 1.624 176.945 175.328 -0.011 0.000 1.082 467 H CA 1.984 58.011 56.048 -0.035 0.000 1.342 467 H CB -0.347 29.373 29.762 -0.070 0.000 1.389 467 H HN 0.301 nan 8.280 nan 0.000 0.511 468 A N -0.586 122.211 122.820 -0.039 0.000 1.877 468 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 468 A C 2.669 180.193 177.584 -0.100 0.000 1.186 468 A CA 1.968 53.963 52.037 -0.069 0.000 0.620 468 A CB -1.291 17.729 19.000 0.033 0.000 0.822 468 A HN 0.517 nan 8.150 nan 0.000 0.443 469 S N 0.246 115.897 115.700 -0.081 0.000 2.359 469 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 469 S C 1.961 176.468 174.600 -0.154 0.000 1.035 469 S CA 1.777 59.900 58.200 -0.127 0.000 1.018 469 S CB -0.632 62.487 63.200 -0.135 0.000 0.876 469 S HN 0.664 nan 8.310 nan 0.000 0.448 470 N N 1.302 119.916 118.700 -0.144 0.000 2.120 470 N HA -0.040 4.699 4.740 -0.000 0.000 0.188 470 N C 1.703 177.128 175.510 -0.142 0.000 1.024 470 N CA 0.934 53.905 53.050 -0.133 0.000 0.852 470 N CB -0.346 38.082 38.487 -0.098 0.000 1.003 470 N HN 0.366 nan 8.380 nan 0.000 0.424 471 K N 0.686 120.960 120.400 -0.210 0.000 2.057 471 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 471 K C 2.062 178.630 176.600 -0.054 0.000 1.050 471 K CA 0.936 57.129 56.287 -0.157 0.000 0.935 471 K CB -0.829 31.538 32.500 -0.221 0.000 0.715 471 K HN 0.258 nan 8.250 nan 0.000 0.439 472 G N 1.056 109.819 108.800 -0.061 0.000 2.422 472 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 472 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 472 G C 1.529 176.432 174.900 0.003 0.000 1.146 472 G CA 0.478 45.568 45.100 -0.018 0.000 0.769 472 G HN 0.111 nan 8.290 nan 0.000 0.547 473 M N 0.450 120.020 119.600 -0.051 0.000 2.117 473 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 473 M C 2.232 178.542 176.300 0.017 0.000 1.065 473 M CA 1.019 56.300 55.300 -0.032 0.000 1.114 473 M CB -1.026 31.520 32.600 -0.090 0.000 1.361 473 M HN 0.413 nan 8.290 nan 0.000 0.408 474 E N -0.708 119.495 120.200 0.005 0.000 2.051 474 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 474 E C 2.204 178.827 176.600 0.038 0.000 0.991 474 E CA 1.162 57.568 56.400 0.009 0.000 0.799 474 E CB -0.107 29.587 29.700 -0.009 0.000 0.748 474 E HN 0.447 nan 8.360 nan 0.000 0.449 475 H N 0.445 119.499 119.070 -0.027 0.000 2.357 475 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 475 H C 2.289 177.613 175.328 -0.007 0.000 1.082 475 H CA 1.462 57.496 56.048 -0.022 0.000 1.342 475 H CB -0.153 29.591 29.762 -0.030 0.000 1.389 475 H HN 0.226 nan 8.280 nan 0.000 0.511 476 L N 0.833 122.188 121.223 0.218 0.000 2.046 476 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 476 L C 2.629 179.565 176.870 0.109 0.000 1.077 476 L CA 1.281 56.220 54.840 0.165 0.000 0.747 476 L CB -0.982 41.162 42.059 0.142 0.000 0.896 476 L HN 0.271 nan 8.230 nan 0.000 0.432 477 L N -0.495 120.774 121.223 0.078 0.000 2.046 477 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 477 L C 2.273 179.152 176.870 0.017 0.000 1.077 477 L CA 1.478 56.347 54.840 0.048 0.000 0.747 477 L CB -0.506 41.573 42.059 0.033 0.000 0.896 477 L HN 0.446 nan 8.230 nan 0.000 0.432 478 N N 0.464 119.154 118.700 -0.017 0.000 2.192 478 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 478 N C 0.917 176.400 175.510 -0.045 0.000 1.013 478 N CA 1.537 54.549 53.050 -0.063 0.000 0.863 478 N CB -0.299 38.091 38.487 -0.162 0.000 0.990 478 N HN 0.513 nan 8.380 nan 0.000 0.430 484 V N -1.373 118.556 119.914 0.025 0.000 3.158 484 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 484 V C -0.362 175.751 176.094 0.030 0.000 1.181 484 V CA -0.698 61.619 62.300 0.028 0.000 1.054 484 V CB 1.764 33.608 31.823 0.035 0.000 1.085 484 V HN 0.230 nan 8.190 nan 0.000 0.446 485 V N 1.993 121.927 119.914 0.033 0.000 2.461 485 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 485 V C -2.044 174.078 176.094 0.047 0.000 1.047 485 V CA -1.146 61.175 62.300 0.035 0.000 0.955 485 V CB 0.668 32.510 31.823 0.031 0.000 0.988 485 V HN 0.940 nan 8.190 nan 0.000 0.471 486 P HA 0.085 nan 4.420 nan 0.000 0.263 486 P C 0.244 177.594 177.300 0.084 0.000 1.195 486 P CA 0.253 63.396 63.100 0.072 0.000 0.762 486 P CB 0.580 32.320 31.700 0.067 0.000 0.799 487 V N 2.229 122.209 119.914 0.110 0.000 3.432 487 V HA -0.013 4.107 4.120 -0.000 0.000 0.298 487 V C 1.542 177.708 176.094 0.120 0.000 1.464 487 V CA -0.122 62.236 62.300 0.095 0.000 1.046 487 V CB -1.300 30.572 31.823 0.080 0.000 0.887 487 V HN 0.530 nan 8.190 nan 0.000 0.441 488 Y N 2.677 122.998 120.300 0.036 0.000 2.014 488 Y HA -0.387 4.163 4.550 -0.000 0.000 0.272 488 Y C 2.241 178.159 175.900 0.031 0.000 1.164 488 Y CA 2.685 60.807 58.100 0.038 0.000 1.114 488 Y CB -0.028 38.452 38.460 0.035 0.000 0.961 488 Y HN 0.375 nan 8.280 nan 0.000 0.489 489 D N 0.199 120.604 120.400 0.008 0.000 2.133 489 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 489 D C 1.935 178.182 176.300 -0.089 0.000 0.997 489 D CA 1.562 55.517 54.000 -0.075 0.000 0.840 489 D CB -0.572 40.243 40.800 0.026 0.000 0.947 489 D HN 0.383 nan 8.370 nan 0.000 0.452 490 L N -0.150 121.049 121.223 -0.039 0.000 2.093 490 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 490 L C 1.751 178.583 176.870 -0.064 0.000 1.085 490 L CA 1.226 56.045 54.840 -0.036 0.000 0.755 490 L CB -0.300 41.756 42.059 -0.006 0.000 0.904 490 L HN -0.009 nan 8.230 nan 0.000 0.435 491 L N -1.084 120.092 121.223 -0.078 0.000 2.093 491 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 491 L C 2.303 179.086 176.870 -0.145 0.000 1.085 491 L CA 1.589 56.376 54.840 -0.089 0.000 0.755 491 L CB -0.989 41.047 42.059 -0.040 0.000 0.904 491 L HN 0.391 nan 8.230 nan 0.000 0.435 492 L N -0.790 120.307 121.223 -0.209 0.000 1.994 492 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 492 L C 2.454 179.252 176.870 -0.121 0.000 1.071 492 L CA 1.769 56.494 54.840 -0.191 0.000 0.745 492 L CB -0.787 41.129 42.059 -0.238 0.000 0.892 492 L HN 0.236 nan 8.230 nan 0.000 0.431 493 E N -0.239 119.902 120.200 -0.099 0.000 2.070 493 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 493 E C 2.207 178.768 176.600 -0.066 0.000 1.004 493 E CA 2.158 58.519 56.400 -0.065 0.000 0.805 493 E CB -0.479 29.192 29.700 -0.049 0.000 0.744 493 E HN 0.607 nan 8.360 nan 0.000 0.451 494 M N 0.227 119.777 119.600 -0.083 0.000 2.202 494 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 494 M C 2.446 178.667 176.300 -0.131 0.000 1.063 494 M CA 1.066 56.309 55.300 -0.096 0.000 1.097 494 M CB -0.170 32.367 32.600 -0.106 0.000 1.382 494 M HN 0.080 nan 8.290 nan 0.000 0.413 495 L N -0.292 120.841 121.223 -0.151 0.000 2.127 495 L HA -0.146 4.194 4.340 -0.000 0.000 0.203 495 L C 2.345 179.168 176.870 -0.077 0.000 1.080 495 L CA 0.955 55.682 54.840 -0.187 0.000 0.768 495 L CB -0.378 41.571 42.059 -0.184 0.000 0.924 495 L HN 0.345 nan 8.230 nan 0.000 0.444 496 N N 0.508 119.184 118.700 -0.040 0.000 2.104 496 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 496 N C 1.610 177.144 175.510 0.041 0.000 1.024 496 N CA 1.558 54.614 53.050 0.009 0.000 0.853 496 N CB 0.079 38.557 38.487 -0.015 0.000 1.008 496 N HN 0.437 nan 8.380 nan 0.000 0.424 497 A N -0.816 122.012 122.820 0.013 0.000 2.167 497 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 497 A C 0.135 177.772 177.584 0.089 0.000 1.151 497 A CA 0.679 52.732 52.037 0.026 0.000 0.735 497 A CB -0.485 18.512 19.000 -0.004 0.000 0.802 497 A HN 0.589 nan 8.150 nan 0.000 0.467 498 H N -2.379 116.647 119.070 -0.073 0.000 2.886 498 H HA -0.144 4.412 4.556 -0.000 0.000 0.294 498 H C 0.664 175.942 175.328 -0.084 0.000 1.246 498 H CA 0.713 56.713 56.048 -0.080 0.000 1.142 498 H CB -1.662 28.064 29.762 -0.060 0.000 1.358 498 H HN 0.605 nan 8.280 nan 0.000 0.406 499 V N -2.669 117.191 119.914 -0.091 0.000 3.528 499 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 499 V C 0.892 176.895 176.094 -0.150 0.000 1.404 499 V CA 0.009 62.256 62.300 -0.089 0.000 1.065 499 V CB 0.569 32.361 31.823 -0.053 0.000 0.904 499 V HN 0.205 nan 8.190 nan 0.000 0.435 500 L N 3.058 124.131 121.223 -0.250 0.000 2.456 500 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 500 L C 0.895 177.553 176.870 -0.354 0.000 1.124 500 L CA 0.426 55.060 54.840 -0.342 0.000 0.880 500 L CB -0.808 40.932 42.059 -0.531 0.000 1.192 500 L HN 0.485 nan 8.230 nan 0.000 0.463 501 R N 0.000 120.378 120.500 -0.204 0.000 2.786 501 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 501 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 501 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535