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 2z4b_1_A DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRPXXXXX XASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSSM DATA SEQUENCE YPLVXXXXXX XSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK XXXXVPVYDL LLEMLNAH 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.274 176.300 -0.044 0.000 2.045 261 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 261 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 262 A N 0.064 122.865 122.820 -0.031 0.000 2.125 262 A HA 0.368 4.688 4.320 -0.000 0.000 0.219 262 A C 1.974 179.534 177.584 -0.041 0.000 1.156 262 A CA 1.337 53.354 52.037 -0.033 0.000 0.671 262 A CB -0.488 18.500 19.000 -0.021 0.000 0.794 262 A HN 0.633 nan 8.150 nan 0.000 0.459 263 L N -0.260 120.942 121.223 -0.035 0.000 2.640 263 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 263 L C 1.135 177.956 176.870 -0.081 0.000 1.123 263 L CA -0.080 54.735 54.840 -0.041 0.000 0.900 263 L CB 0.172 42.231 42.059 0.001 0.000 1.146 263 L HN 0.373 nan 8.230 nan 0.000 0.484 264 S N 0.713 116.350 115.700 -0.104 0.000 2.537 264 S HA 0.104 4.574 4.470 -0.000 0.000 0.286 264 S C -1.303 173.137 174.600 -0.267 0.000 1.299 264 S CA -1.073 57.023 58.200 -0.173 0.000 1.067 264 S CB 1.036 64.138 63.200 -0.164 0.000 0.864 264 S HN -0.061 nan 8.310 nan 0.000 0.494 265 P HA -0.198 nan 4.420 nan 0.000 0.216 265 P C 1.321 178.234 177.300 -0.645 0.000 1.167 265 P CA 1.662 64.433 63.100 -0.547 0.000 0.914 265 P CB 0.022 31.151 31.700 -0.952 0.000 0.793 266 E N -0.866 118.752 120.200 -0.970 0.000 2.038 266 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 266 E C 2.229 178.713 176.600 -0.193 0.000 1.000 266 E CA 1.376 57.441 56.400 -0.559 0.000 0.803 266 E CB -0.335 29.127 29.700 -0.397 0.000 0.750 266 E HN 0.056 nan 8.360 nan 0.000 0.448 267 Q N 0.347 120.034 119.800 -0.189 0.000 2.124 267 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 267 Q C 2.046 178.003 176.000 -0.071 0.000 0.977 267 Q CA 1.362 57.106 55.803 -0.098 0.000 0.850 267 Q CB -0.369 28.312 28.738 -0.094 0.000 0.901 267 Q HN 0.367 nan 8.270 nan 0.000 0.429 268 L N -0.533 120.633 121.223 -0.094 0.000 2.046 268 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 268 L C 2.069 178.928 176.870 -0.018 0.000 1.077 268 L CA 1.508 56.314 54.840 -0.058 0.000 0.747 268 L CB -0.709 41.309 42.059 -0.069 0.000 0.896 268 L HN 0.191 nan 8.230 nan 0.000 0.432 269 V N -0.343 119.576 119.914 0.008 0.000 2.358 269 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 269 V C 2.582 178.705 176.094 0.050 0.000 1.047 269 V CA 1.932 64.270 62.300 0.064 0.000 1.035 269 V CB -0.541 31.381 31.823 0.163 0.000 0.658 269 V HN 0.431 nan 8.190 nan 0.000 0.452 270 L N -0.320 120.924 121.223 0.035 0.000 2.083 270 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 270 L C 2.593 179.474 176.870 0.018 0.000 1.083 270 L CA 1.856 56.712 54.840 0.026 0.000 0.752 270 L CB -1.004 41.065 42.059 0.017 0.000 0.899 270 L HN 0.360 nan 8.230 nan 0.000 0.433 271 T N 0.196 114.753 114.554 0.006 0.000 2.821 271 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 271 T C 1.976 176.685 174.700 0.016 0.000 1.046 271 T CA 1.099 63.200 62.100 0.002 0.000 1.139 271 T CB -0.162 68.696 68.868 -0.018 0.000 0.871 271 T HN 0.194 nan 8.240 nan 0.000 0.454 272 L N 0.393 121.631 121.223 0.025 0.000 2.093 272 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 272 L C 2.397 179.331 176.870 0.106 0.000 1.085 272 L CA 0.477 55.356 54.840 0.065 0.000 0.755 272 L CB -0.568 41.526 42.059 0.058 0.000 0.904 272 L HN 0.210 nan 8.230 nan 0.000 0.435 273 L N 0.130 121.398 121.223 0.075 0.000 1.971 273 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 273 L C 2.539 179.452 176.870 0.072 0.000 1.072 273 L CA 1.956 56.838 54.840 0.070 0.000 0.758 273 L CB -0.679 41.395 42.059 0.026 0.000 0.889 273 L HN 0.217 nan 8.230 nan 0.000 0.433 274 E N -0.228 120.005 120.200 0.054 0.000 2.268 274 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 274 E C 1.994 178.637 176.600 0.073 0.000 0.995 274 E CA 1.080 57.510 56.400 0.049 0.000 0.836 274 E CB -0.321 29.399 29.700 0.033 0.000 0.763 274 E HN 0.665 nan 8.360 nan 0.000 0.491 275 A N 1.147 124.031 122.820 0.106 0.000 2.238 275 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 275 A C 0.831 178.581 177.584 0.276 0.000 1.177 275 A CA -0.016 52.120 52.037 0.164 0.000 0.804 275 A CB 0.010 19.085 19.000 0.123 0.000 0.823 275 A HN -0.050 nan 8.150 nan 0.000 0.482 276 E N 1.449 121.760 120.200 0.186 0.000 2.502 276 E HA 0.081 4.431 4.350 -0.000 0.000 0.261 276 E C -2.230 174.390 176.600 0.032 0.000 0.974 276 E CA -0.985 55.472 56.400 0.096 0.000 0.936 276 E CB 0.015 29.758 29.700 0.072 0.000 0.926 276 E HN 0.251 nan 8.360 nan 0.000 0.459 277 P HA 0.083 nan 4.420 nan 0.000 0.269 277 P C -2.199 175.000 177.300 -0.170 0.000 1.215 277 P CA -0.779 62.270 63.100 -0.085 0.000 0.780 277 P CB -0.221 31.415 31.700 -0.106 0.000 0.898 278 P HA 0.129 nan 4.420 nan 0.000 0.274 278 P C -0.475 176.673 177.300 -0.254 0.000 1.256 278 P CA -0.171 62.777 63.100 -0.254 0.000 0.795 278 P CB 0.340 31.872 31.700 -0.279 0.000 1.038 279 H N -1.301 117.712 119.070 -0.095 0.000 3.001 279 H HA 0.190 4.746 4.556 -0.000 0.000 0.334 279 H C -0.124 175.162 175.328 -0.070 0.000 1.034 279 H CA 0.114 56.125 56.048 -0.062 0.000 1.420 279 H CB 0.156 29.897 29.762 -0.034 0.000 1.405 279 H HN -0.002 nan 8.280 nan 0.000 0.593 280 V N 5.868 125.846 119.914 0.107 0.000 2.409 280 V HA 0.190 4.310 4.120 -0.000 0.000 0.291 280 V C -0.173 175.976 176.094 0.091 0.000 1.020 280 V CA -0.657 61.697 62.300 0.090 0.000 0.848 280 V CB 1.249 33.138 31.823 0.110 0.000 0.990 280 V HN 0.521 nan 8.190 nan 0.000 0.430 281 L N 5.839 127.106 121.223 0.073 0.000 2.272 281 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 281 L C 1.447 178.348 176.870 0.051 0.000 1.032 281 L CA -0.498 54.372 54.840 0.051 0.000 0.810 281 L CB 1.619 43.696 42.059 0.031 0.000 1.205 281 L HN 0.715 nan 8.230 nan 0.000 0.422 282 I N -1.034 119.563 120.570 0.045 0.000 2.353 282 I HA -0.063 4.106 4.170 -0.000 0.000 0.248 282 I C 0.625 176.757 176.117 0.026 0.000 1.119 282 I CA 0.271 61.593 61.300 0.037 0.000 1.417 282 I CB -0.165 37.853 38.000 0.029 0.000 1.078 282 I HN 0.750 nan 8.210 nan 0.000 0.421 283 S N 1.017 116.729 115.700 0.020 0.000 3.866 283 S HA -0.137 4.333 4.470 -0.000 0.000 0.427 283 S C 0.420 175.026 174.600 0.010 0.000 0.891 283 S CA 0.582 58.790 58.200 0.014 0.000 1.275 283 S CB -1.907 61.303 63.200 0.016 0.000 0.872 283 S HN 0.920 nan 8.310 nan 0.000 0.562 284 R N 0.873 121.377 120.500 0.007 0.000 2.370 284 R HA 0.563 4.903 4.340 -0.000 0.000 0.309 284 R C -0.807 175.494 176.300 0.003 0.000 1.059 284 R CA -0.724 55.378 56.100 0.004 0.000 0.981 284 R CB -1.194 29.107 30.300 0.001 0.000 0.972 284 R HN 0.420 nan 8.270 nan 0.000 0.437 293 S N 0.334 116.032 115.700 -0.003 0.000 2.371 293 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 293 S C 2.119 176.710 174.600 -0.015 0.000 1.036 293 S CA 1.636 59.832 58.200 -0.006 0.000 0.965 293 S CB -0.561 62.636 63.200 -0.006 0.000 0.845 293 S HN 0.596 nan 8.310 nan 0.000 0.475 294 M N 0.565 120.153 119.600 -0.020 0.000 2.108 294 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 294 M C 1.763 178.034 176.300 -0.048 0.000 1.066 294 M CA 1.697 56.975 55.300 -0.037 0.000 1.107 294 M CB -0.301 32.280 32.600 -0.033 0.000 1.356 294 M HN 0.280 nan 8.290 nan 0.000 0.406 295 M N -0.581 119.005 119.600 -0.024 0.000 2.394 295 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 295 M C 2.032 178.335 176.300 0.005 0.000 1.073 295 M CA 1.145 56.443 55.300 -0.005 0.000 1.111 295 M CB -1.315 31.306 32.600 0.034 0.000 1.401 295 M HN 0.443 nan 8.290 nan 0.000 0.448 296 M N 0.450 120.049 119.600 -0.000 0.000 2.123 296 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 296 M C 2.150 178.448 176.300 -0.004 0.000 1.069 296 M CA 1.784 57.086 55.300 0.004 0.000 1.133 296 M CB -0.574 32.027 32.600 0.002 0.000 1.356 296 M HN 0.109 nan 8.290 nan 0.000 0.415 297 S N 0.596 116.283 115.700 -0.021 0.000 2.348 297 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 297 S C 1.919 176.495 174.600 -0.041 0.000 1.033 297 S CA 1.620 59.802 58.200 -0.030 0.000 1.010 297 S CB -0.679 62.492 63.200 -0.047 0.000 0.891 297 S HN 0.555 nan 8.310 nan 0.000 0.442 298 L N 1.076 122.249 121.223 -0.082 0.000 2.079 298 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 298 L C 2.641 179.519 176.870 0.013 0.000 1.081 298 L CA 1.258 56.038 54.840 -0.099 0.000 0.752 298 L CB -1.127 40.842 42.059 -0.149 0.000 0.896 298 L HN 0.335 nan 8.230 nan 0.000 0.433 299 T N -0.941 113.630 114.554 0.028 0.000 2.821 299 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 299 T C 1.926 176.652 174.700 0.043 0.000 1.046 299 T CA 1.197 63.332 62.100 0.059 0.000 1.139 299 T CB -0.042 68.859 68.868 0.055 0.000 0.871 299 T HN 0.254 nan 8.240 nan 0.000 0.454 300 K N 0.546 120.962 120.400 0.027 0.000 2.155 300 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 300 K C 2.237 178.858 176.600 0.035 0.000 1.052 300 K CA 0.712 57.013 56.287 0.022 0.000 0.948 300 K CB -0.211 32.299 32.500 0.015 0.000 0.728 300 K HN 0.164 nan 8.250 nan 0.000 0.448 301 L N 1.189 122.440 121.223 0.047 0.000 2.017 301 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 301 L C 2.228 179.156 176.870 0.097 0.000 1.073 301 L CA 2.099 56.984 54.840 0.076 0.000 0.745 301 L CB -0.814 41.298 42.059 0.089 0.000 0.894 301 L HN 0.201 nan 8.230 nan 0.000 0.432 302 A N -0.536 122.352 122.820 0.112 0.000 1.883 302 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 302 A C 2.090 179.707 177.584 0.055 0.000 1.186 302 A CA 2.039 54.162 52.037 0.144 0.000 0.624 302 A CB -1.199 17.930 19.000 0.215 0.000 0.822 302 A HN 0.637 nan 8.150 nan 0.000 0.444 303 D N -0.645 119.760 120.400 0.009 0.000 2.123 303 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 303 D C 1.911 178.187 176.300 -0.041 0.000 0.992 303 D CA 1.905 55.874 54.000 -0.050 0.000 0.833 303 D CB -0.139 40.636 40.800 -0.041 0.000 0.954 303 D HN 0.484 nan 8.370 nan 0.000 0.455 304 K N -0.179 120.223 120.400 0.005 0.000 2.057 304 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 304 K C 2.301 178.932 176.600 0.052 0.000 1.050 304 K CA 1.215 57.512 56.287 0.017 0.000 0.935 304 K CB -0.085 32.458 32.500 0.071 0.000 0.715 304 K HN 0.322 nan 8.250 nan 0.000 0.439 305 E N 0.914 121.176 120.200 0.103 0.000 2.110 305 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 305 E C 2.058 178.710 176.600 0.086 0.000 0.988 305 E CA 0.715 57.202 56.400 0.145 0.000 0.804 305 E CB -0.052 29.729 29.700 0.135 0.000 0.745 305 E HN 0.237 nan 8.360 nan 0.000 0.458 306 L N 0.589 121.826 121.223 0.022 0.000 2.079 306 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 306 L C 2.464 179.299 176.870 -0.059 0.000 1.081 306 L CA 0.757 55.583 54.840 -0.023 0.000 0.752 306 L CB -0.427 41.549 42.059 -0.138 0.000 0.896 306 L HN 0.071 nan 8.230 nan 0.000 0.433 307 V N -0.487 119.349 119.914 -0.129 0.000 2.287 307 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 307 V C 2.192 178.175 176.094 -0.186 0.000 1.053 307 V CA 2.166 64.341 62.300 -0.208 0.000 1.027 307 V CB -0.856 30.763 31.823 -0.341 0.000 0.646 307 V HN 0.507 nan 8.190 nan 0.000 0.447 308 H N -1.438 117.639 119.070 0.013 0.000 2.495 308 H HA -0.015 4.541 4.556 -0.000 0.000 0.287 308 H C 2.129 177.497 175.328 0.067 0.000 1.033 308 H CA 1.334 57.401 56.048 0.031 0.000 1.307 308 H CB -0.043 29.731 29.762 0.021 0.000 1.401 308 H HN 0.310 nan 8.280 nan 0.000 0.555 309 M N 0.484 120.175 119.600 0.152 0.000 2.132 309 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 309 M C 1.384 177.807 176.300 0.206 0.000 1.065 309 M CA 1.414 56.827 55.300 0.188 0.000 1.122 309 M CB 0.127 32.810 32.600 0.139 0.000 1.365 309 M HN 0.234 nan 8.290 nan 0.000 0.411 310 I N 0.354 120.957 120.570 0.054 0.000 2.151 310 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 310 I C 2.405 178.485 176.117 -0.062 0.000 1.080 310 I CA 1.493 62.756 61.300 -0.063 0.000 1.339 310 I CB -1.869 36.046 38.000 -0.142 0.000 1.039 310 I HN 0.319 nan 8.210 nan 0.000 0.409 311 S N -0.060 115.651 115.700 0.019 0.000 2.368 311 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 311 S C 1.650 176.290 174.600 0.067 0.000 1.030 311 S CA 1.393 59.617 58.200 0.039 0.000 0.999 311 S CB -0.588 62.670 63.200 0.097 0.000 0.844 311 S HN 0.638 nan 8.310 nan 0.000 0.459 312 W N 2.829 124.088 121.300 -0.069 0.000 2.332 312 W HA -0.213 4.447 4.660 -0.000 0.000 0.321 312 W C 2.461 178.877 176.519 -0.171 0.000 1.219 312 W CA 1.525 58.816 57.345 -0.090 0.000 1.277 312 W CB -0.970 28.445 29.460 -0.076 0.000 1.161 312 W HN 0.232 nan 8.180 nan 0.000 0.476 313 A N 0.878 123.385 122.820 -0.522 0.000 1.903 313 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 313 A C 2.001 179.106 177.584 -0.799 0.000 1.191 313 A CA 2.452 53.825 52.037 -1.107 0.000 0.638 313 A CB -1.004 17.318 19.000 -1.130 0.000 0.823 313 A HN 0.449 nan 8.150 nan 0.000 0.451 314 K N -0.532 119.658 120.400 -0.350 0.000 2.280 314 K HA -0.114 4.205 4.320 -0.000 0.000 0.202 314 K C 1.592 178.163 176.600 -0.047 0.000 1.047 314 K CA 1.431 57.705 56.287 -0.022 0.000 0.942 314 K CB -0.112 32.403 32.500 0.026 0.000 0.739 314 K HN 0.468 nan 8.250 nan 0.000 0.457 315 K N 0.431 120.734 120.400 -0.162 0.000 2.426 315 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 315 K C 0.290 176.789 176.600 -0.169 0.000 1.028 315 K CA 0.030 56.246 56.287 -0.119 0.000 1.047 315 K CB 0.312 32.764 32.500 -0.079 0.000 0.821 315 K HN 0.064 nan 8.250 nan 0.000 0.513 316 I N 3.645 124.038 120.570 -0.294 0.000 2.505 316 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 316 I C -2.242 173.833 176.117 -0.070 0.000 1.104 316 I CA -2.216 58.934 61.300 -0.250 0.000 1.387 316 I CB 0.313 38.068 38.000 -0.409 0.000 1.404 316 I HN -0.238 nan 8.210 nan 0.000 0.528 317 P HA -0.021 nan 4.420 nan 0.000 0.260 317 P C 0.876 178.190 177.300 0.023 0.000 1.185 317 P CA 0.831 63.925 63.100 -0.009 0.000 0.763 317 P CB 0.478 32.167 31.700 -0.017 0.000 0.776 318 G N 2.889 111.710 108.800 0.035 0.000 2.241 318 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.244 318 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.244 318 G C 0.807 175.730 174.900 0.039 0.000 0.998 318 G CA 0.195 45.315 45.100 0.033 0.000 0.621 318 G HN 0.496 nan 8.290 nan 0.000 0.519 319 F N 1.766 121.681 119.950 -0.058 0.000 2.102 319 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 319 F C 2.534 178.324 175.800 -0.016 0.000 1.105 319 F CA 2.467 60.434 58.000 -0.056 0.000 1.239 319 F CB -0.266 38.663 39.000 -0.118 0.000 0.991 319 F HN 0.085 nan 8.300 nan 0.000 0.474 320 V N 0.443 120.392 119.914 0.058 0.000 2.867 320 V HA -0.247 3.873 4.120 -0.000 0.000 0.260 320 V C 1.862 177.905 176.094 -0.085 0.000 1.099 320 V CA 2.006 64.310 62.300 0.007 0.000 1.122 320 V CB -0.731 31.153 31.823 0.101 0.000 0.708 320 V HN 0.398 nan 8.190 nan 0.000 0.490 321 E N -0.388 119.760 120.200 -0.087 0.000 2.442 321 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 321 E C 0.558 177.092 176.600 -0.110 0.000 1.030 321 E CA -0.202 56.151 56.400 -0.078 0.000 0.869 321 E CB 0.162 29.835 29.700 -0.046 0.000 0.857 321 E HN 0.519 nan 8.360 nan 0.000 0.505 322 L N 1.891 123.001 121.223 -0.189 0.000 2.473 322 L HA 0.023 4.363 4.340 -0.000 0.000 0.268 322 L C 0.950 177.728 176.870 -0.154 0.000 1.215 322 L CA -0.432 54.298 54.840 -0.184 0.000 0.823 322 L CB 0.246 42.127 42.059 -0.295 0.000 1.099 322 L HN 0.033 nan 8.230 nan 0.000 0.483 323 S N 1.142 116.797 115.700 -0.075 0.000 2.563 323 S HA -0.028 4.442 4.470 -0.000 0.000 0.284 323 S C 0.821 175.390 174.600 -0.051 0.000 1.331 323 S CA -0.601 57.584 58.200 -0.026 0.000 1.047 323 S CB 0.671 63.907 63.200 0.061 0.000 0.859 323 S HN 0.557 nan 8.310 nan 0.000 0.514 324 L N 2.440 123.636 121.223 -0.044 0.000 2.265 324 L HA 0.070 4.410 4.340 -0.000 0.000 0.215 324 L C 1.807 178.673 176.870 -0.008 0.000 1.117 324 L CA 1.479 56.266 54.840 -0.088 0.000 0.782 324 L CB -0.965 41.031 42.059 -0.105 0.000 0.914 324 L HN 0.889 nan 8.230 nan 0.000 0.441 325 F N 0.034 119.941 119.950 -0.071 0.000 2.075 325 F HA -0.256 4.270 4.527 -0.000 0.000 0.297 325 F C 2.176 177.969 175.800 -0.011 0.000 1.113 325 F CA 1.959 59.940 58.000 -0.032 0.000 1.218 325 F CB -0.114 38.870 39.000 -0.025 0.000 0.984 325 F HN 0.167 nan 8.300 nan 0.000 0.472 326 D N 0.052 120.395 120.400 -0.095 0.000 2.117 326 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 326 D C 2.199 178.410 176.300 -0.147 0.000 0.987 326 D CA 1.363 55.268 54.000 -0.158 0.000 0.829 326 D CB -0.616 40.157 40.800 -0.046 0.000 0.961 326 D HN 0.498 nan 8.370 nan 0.000 0.460 327 Q N 0.372 120.062 119.800 -0.182 0.000 2.045 327 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 327 Q C 2.440 178.531 176.000 0.153 0.000 0.991 327 Q CA 1.083 56.812 55.803 -0.124 0.000 0.851 327 Q CB -0.139 28.489 28.738 -0.183 0.000 0.911 327 Q HN 0.145 nan 8.270 nan 0.000 0.418 328 V N 0.659 120.600 119.914 0.045 0.000 2.358 328 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 328 V C 2.298 178.399 176.094 0.012 0.000 1.047 328 V CA 1.839 64.179 62.300 0.065 0.000 1.035 328 V CB -0.471 31.352 31.823 0.001 0.000 0.658 328 V HN 0.236 nan 8.190 nan 0.000 0.452 329 R N 0.327 120.746 120.500 -0.135 0.000 2.083 329 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 329 R C 2.071 178.393 176.300 0.038 0.000 1.137 329 R CA 1.898 57.917 56.100 -0.134 0.000 0.951 329 R CB -0.762 29.340 30.300 -0.329 0.000 0.851 329 R HN 0.479 nan 8.270 nan 0.000 0.434 330 L N -0.259 121.017 121.223 0.089 0.000 2.027 330 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 330 L C 2.388 179.384 176.870 0.209 0.000 1.074 330 L CA 1.202 56.144 54.840 0.170 0.000 0.745 330 L CB -0.493 41.718 42.059 0.253 0.000 0.898 330 L HN 0.205 nan 8.230 nan 0.000 0.433 331 L N -0.446 120.920 121.223 0.239 0.000 2.042 331 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 331 L C 2.779 179.818 176.870 0.283 0.000 1.076 331 L CA 1.175 56.156 54.840 0.235 0.000 0.749 331 L CB -0.576 41.606 42.059 0.206 0.000 0.893 331 L HN 0.351 nan 8.230 nan 0.000 0.432 332 E N 0.328 120.674 120.200 0.244 0.000 2.106 332 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 332 E C 2.114 178.985 176.600 0.452 0.000 0.984 332 E CA 1.680 58.274 56.400 0.322 0.000 0.806 332 E CB 0.164 29.990 29.700 0.210 0.000 0.750 332 E HN 0.541 nan 8.360 nan 0.000 0.458 333 S N -0.610 115.260 115.700 0.283 0.000 2.503 333 S HA -0.043 4.427 4.470 -0.000 0.000 0.215 333 S C 2.352 177.017 174.600 0.108 0.000 1.003 333 S CA 0.402 58.718 58.200 0.194 0.000 0.910 333 S CB -0.530 62.761 63.200 0.153 0.000 0.790 333 S HN 0.446 nan 8.310 nan 0.000 0.514 334 C N 1.233 120.630 119.300 0.161 0.000 2.673 334 C HA 0.357 4.817 4.460 -0.000 0.000 0.264 334 C C 2.533 177.568 174.990 0.075 0.000 1.304 334 C CA -0.404 58.677 59.018 0.105 0.000 1.727 334 C CB -1.694 26.140 27.740 0.155 0.000 1.932 334 C HN 0.804 nan 8.230 nan 0.000 0.563 335 W N 1.448 122.810 121.300 0.103 0.000 2.358 335 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 335 W C 2.112 178.676 176.519 0.075 0.000 1.208 335 W CA 1.170 58.567 57.345 0.087 0.000 1.274 335 W CB -1.393 28.119 29.460 0.086 0.000 1.138 335 W HN 0.330 nan 8.180 nan 0.000 0.515 336 M N 2.087 121.277 119.600 -0.683 0.000 2.086 336 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 336 M C 2.108 178.280 176.300 -0.213 0.000 1.067 336 M CA 2.198 57.121 55.300 -0.628 0.000 1.116 336 M CB -0.718 31.293 32.600 -0.983 0.000 1.348 336 M HN 0.046 nan 8.290 nan 0.000 0.407 337 E N -1.055 119.045 120.200 -0.166 0.000 2.085 337 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 337 E C 1.949 178.539 176.600 -0.017 0.000 0.994 337 E CA 1.731 58.099 56.400 -0.054 0.000 0.801 337 E CB -0.419 29.270 29.700 -0.020 0.000 0.743 337 E HN 0.395 nan 8.360 nan 0.000 0.453 338 V N 1.545 121.458 119.914 -0.002 0.000 2.358 338 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 338 V C 2.299 178.359 176.094 -0.057 0.000 1.047 338 V CA 1.282 63.556 62.300 -0.043 0.000 1.035 338 V CB -0.410 31.395 31.823 -0.031 0.000 0.658 338 V HN 0.276 nan 8.190 nan 0.000 0.452 339 L N -1.075 120.160 121.223 0.019 0.000 2.042 339 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 339 L C 2.523 179.404 176.870 0.018 0.000 1.076 339 L CA 1.898 56.768 54.840 0.049 0.000 0.749 339 L CB -0.472 41.680 42.059 0.156 0.000 0.893 339 L HN 0.336 nan 8.230 nan 0.000 0.432 340 M N -1.578 118.028 119.600 0.010 0.000 2.254 340 M HA -0.204 4.276 4.480 -0.000 0.000 0.265 340 M C 2.277 178.579 176.300 0.004 0.000 1.066 340 M CA 1.374 56.673 55.300 -0.002 0.000 1.123 340 M CB -0.199 32.409 32.600 0.012 0.000 1.388 340 M HN 0.224 nan 8.290 nan 0.000 0.425 341 M N 0.748 120.355 119.600 0.012 0.000 2.086 341 M HA -0.042 4.438 4.480 -0.000 0.000 0.261 341 M C 2.041 178.389 176.300 0.079 0.000 1.067 341 M CA 1.989 57.306 55.300 0.028 0.000 1.116 341 M CB -1.133 31.452 32.600 -0.025 0.000 1.348 341 M HN 0.236 nan 8.290 nan 0.000 0.407 342 G N 0.222 109.046 108.800 0.041 0.000 2.491 342 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 342 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 342 G C 1.470 176.374 174.900 0.006 0.000 1.180 342 G CA 1.286 46.425 45.100 0.065 0.000 0.774 342 G HN 0.513 nan 8.290 nan 0.000 0.562 343 L N 0.400 121.579 121.223 -0.075 0.000 2.013 343 L HA -0.056 4.283 4.340 -0.000 0.000 0.212 343 L C 2.899 179.659 176.870 -0.184 0.000 1.073 343 L CA 2.007 56.720 54.840 -0.211 0.000 0.753 343 L CB -0.344 41.505 42.059 -0.350 0.000 0.890 343 L HN 0.289 nan 8.230 nan 0.000 0.432 344 M N -2.142 117.407 119.600 -0.086 0.000 2.159 344 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 344 M C 2.177 178.444 176.300 -0.055 0.000 1.063 344 M CA 2.033 57.311 55.300 -0.038 0.000 1.110 344 M CB -0.684 31.966 32.600 0.083 0.000 1.374 344 M HN 0.607 nan 8.290 nan 0.000 0.411 345 W N 2.625 123.758 121.300 -0.278 0.000 2.409 345 W HA -0.160 4.500 4.660 -0.000 0.000 0.299 345 W C 2.018 178.310 176.519 -0.377 0.000 1.203 345 W CA 1.427 58.500 57.345 -0.454 0.000 1.298 345 W CB -0.160 28.767 29.460 -0.889 0.000 1.127 345 W HN 0.221 nan 8.180 nan 0.000 0.528 346 R N 0.005 120.270 120.500 -0.391 0.000 2.276 346 R HA 0.058 4.398 4.340 -0.000 0.000 0.203 346 R C 1.610 177.729 176.300 -0.301 0.000 1.017 346 R CA 1.276 57.126 56.100 -0.418 0.000 1.010 346 R CB -0.688 29.483 30.300 -0.215 0.000 0.900 346 R HN -0.086 nan 8.270 nan 0.000 0.469 347 S N 0.977 116.526 115.700 -0.252 0.000 2.575 347 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 347 S C 1.516 176.031 174.600 -0.141 0.000 0.966 347 S CA -0.204 57.896 58.200 -0.166 0.000 0.911 347 S CB 0.033 63.120 63.200 -0.189 0.000 0.780 347 S HN 0.293 nan 8.310 nan 0.000 0.514 348 I N 1.584 122.006 120.570 -0.247 0.000 2.614 348 I HA -0.145 4.025 4.170 -0.000 0.000 0.258 348 I C 0.635 176.623 176.117 -0.216 0.000 1.189 348 I CA 1.262 62.434 61.300 -0.212 0.000 1.462 348 I CB 0.131 37.948 38.000 -0.305 0.000 1.092 348 I HN 0.099 nan 8.210 nan 0.000 0.442 349 D N -0.420 119.809 120.400 -0.286 0.000 2.349 349 D HA 0.106 4.746 4.640 -0.000 0.000 0.214 349 D C -0.064 175.885 176.300 -0.585 0.000 1.063 349 D CA 0.422 54.174 54.000 -0.413 0.000 0.847 349 D CB 0.135 40.635 40.800 -0.500 0.000 0.933 349 D HN 0.444 nan 8.370 nan 0.000 0.513 350 H N 1.231 120.223 119.070 -0.130 0.000 2.569 350 H HA 0.214 4.770 4.556 -0.000 0.000 0.247 350 H C -2.338 172.938 175.328 -0.085 0.000 1.346 350 H CA -1.541 54.447 56.048 -0.100 0.000 1.502 350 H CB 1.235 30.934 29.762 -0.105 0.000 1.512 350 H HN -0.039 nan 8.280 nan 0.000 0.502 351 P HA -0.031 nan 4.420 nan 0.000 0.265 351 P C 1.212 178.517 177.300 0.008 0.000 1.187 351 P CA 1.159 64.253 63.100 -0.009 0.000 0.766 351 P CB 0.827 32.514 31.700 -0.022 0.000 0.820 352 G N 1.458 110.257 108.800 -0.001 0.000 2.199 352 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 352 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 352 G C 0.046 174.946 174.900 -0.000 0.000 0.982 352 G CA 0.125 45.230 45.100 0.008 0.000 0.632 352 G HN 0.616 nan 8.290 nan 0.000 0.529 353 K N -0.520 119.868 120.400 -0.019 0.000 2.395 353 K HA 0.771 5.091 4.320 -0.000 0.000 0.247 353 K C -0.709 175.822 176.600 -0.116 0.000 0.973 353 K CA -0.896 55.362 56.287 -0.048 0.000 0.828 353 K CB 2.131 34.607 32.500 -0.040 0.000 1.272 353 K HN 0.085 nan 8.250 nan 0.000 0.439 354 L N 3.221 124.349 121.223 -0.158 0.000 2.377 354 L HA 0.378 4.718 4.340 -0.000 0.000 0.270 354 L C -0.762 175.974 176.870 -0.224 0.000 0.991 354 L CA -0.864 53.795 54.840 -0.301 0.000 0.851 354 L CB 1.074 42.827 42.059 -0.511 0.000 1.218 354 L HN 0.460 nan 8.230 nan 0.000 0.420 355 I N 3.327 123.756 120.570 -0.234 0.000 2.278 355 I HA 0.041 4.211 4.170 -0.000 0.000 0.300 355 I C 0.862 176.882 176.117 -0.160 0.000 1.174 355 I CA 0.452 61.664 61.300 -0.147 0.000 1.347 355 I CB -0.301 37.611 38.000 -0.148 0.000 1.473 355 I HN 0.445 nan 8.210 nan 0.000 0.595 356 F N 3.609 123.514 119.950 -0.076 0.000 2.234 356 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 356 F C 1.446 177.240 175.800 -0.010 0.000 1.087 356 F CA 1.034 59.009 58.000 -0.041 0.000 1.340 356 F CB 0.075 39.057 39.000 -0.030 0.000 1.031 356 F HN 0.503 nan 8.300 nan 0.000 0.500 357 A N -1.741 121.177 122.820 0.164 0.000 2.567 357 A HA 0.453 4.773 4.320 -0.000 0.000 0.291 357 A C -2.192 175.426 177.584 0.057 0.000 1.048 357 A CA -0.917 51.187 52.037 0.112 0.000 0.661 357 A CB -0.063 19.010 19.000 0.121 0.000 1.288 357 A HN -0.167 nan 8.150 nan 0.000 0.424 358 P HA -0.018 nan 4.420 nan 0.000 0.226 358 P C 0.065 177.347 177.300 -0.030 0.000 1.146 358 P CA 1.735 64.813 63.100 -0.037 0.000 0.773 358 P CB 0.295 31.936 31.700 -0.099 0.000 0.772 359 D N -1.383 119.016 120.400 -0.002 0.000 2.720 359 D HA 0.176 4.816 4.640 -0.000 0.000 0.285 359 D C -0.895 175.412 176.300 0.012 0.000 1.359 359 D CA -0.201 53.797 54.000 -0.004 0.000 0.818 359 D CB -0.139 40.658 40.800 -0.005 0.000 1.108 359 D HN -0.131 nan 8.370 nan 0.000 0.474 360 L N 1.111 122.353 121.223 0.032 0.000 2.457 360 L HA 0.375 4.715 4.340 -0.000 0.000 0.259 360 L C -1.773 175.156 176.870 0.098 0.000 1.377 360 L CA -0.609 54.262 54.840 0.052 0.000 0.887 360 L CB 1.164 43.257 42.059 0.057 0.000 1.085 360 L HN -0.231 nan 8.230 nan 0.000 0.509 361 V N 4.496 124.441 119.914 0.052 0.000 2.350 361 V HA 0.497 4.617 4.120 -0.000 0.000 0.276 361 V C 0.070 176.201 176.094 0.063 0.000 1.028 361 V CA -0.383 61.945 62.300 0.046 0.000 0.860 361 V CB 1.517 33.322 31.823 -0.030 0.000 0.990 361 V HN 0.435 nan 8.190 nan 0.000 0.453 362 L N 5.066 126.358 121.223 0.114 0.000 2.322 362 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 362 L C -0.248 176.665 176.870 0.072 0.000 1.014 362 L CA -0.772 54.139 54.840 0.118 0.000 0.815 362 L CB 1.909 44.086 42.059 0.197 0.000 1.247 362 L HN 0.719 nan 8.230 nan 0.000 0.421 363 D N 0.807 121.257 120.400 0.083 0.000 2.388 363 D HA 0.206 4.846 4.640 -0.000 0.000 0.254 363 D C 0.978 177.372 176.300 0.156 0.000 1.111 363 D CA -0.877 53.167 54.000 0.073 0.000 0.993 363 D CB 1.029 41.860 40.800 0.051 0.000 1.118 363 D HN 0.384 nan 8.370 nan 0.000 0.502 364 R N 0.232 120.817 120.500 0.142 0.000 2.113 364 R HA -0.234 4.105 4.340 -0.000 0.000 0.244 364 R C 0.664 177.106 176.300 0.237 0.000 1.142 364 R CA 1.958 58.198 56.100 0.233 0.000 0.953 364 R CB -0.424 29.961 30.300 0.141 0.000 0.860 364 R HN 0.555 nan 8.270 nan 0.000 0.438 365 D N 0.431 120.912 120.400 0.135 0.000 2.178 365 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 365 D C 1.501 177.846 176.300 0.076 0.000 0.974 365 D CA 0.990 55.041 54.000 0.084 0.000 0.841 365 D CB -0.208 40.625 40.800 0.055 0.000 0.953 365 D HN 0.479 nan 8.370 nan 0.000 0.478 366 E N 0.208 120.476 120.200 0.113 0.000 2.455 366 E HA -0.092 4.258 4.350 -0.000 0.000 0.202 366 E C 1.816 178.446 176.600 0.050 0.000 1.045 366 E CA 0.540 56.997 56.400 0.096 0.000 0.872 366 E CB -0.131 29.650 29.700 0.135 0.000 0.792 366 E HN 0.237 nan 8.360 nan 0.000 0.542 367 G N 0.659 109.469 108.800 0.017 0.000 2.985 367 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 367 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 367 G C 1.179 175.942 174.900 -0.229 0.000 1.165 367 G CA -0.140 44.764 45.100 -0.325 0.000 0.776 367 G HN 0.109 nan 8.290 nan 0.000 0.541 368 K N -0.108 120.237 120.400 -0.092 0.000 2.228 368 K HA 0.012 4.331 4.320 -0.000 0.000 0.202 368 K C 2.363 178.929 176.600 -0.057 0.000 1.051 368 K CA 0.569 56.818 56.287 -0.063 0.000 0.960 368 K CB -0.260 32.225 32.500 -0.024 0.000 0.743 368 K HN 0.284 nan 8.250 nan 0.000 0.458 369 C N 1.286 120.555 119.300 -0.052 0.000 2.359 369 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 369 C C 1.499 176.463 174.990 -0.042 0.000 1.192 369 C CA 0.217 59.212 59.018 -0.039 0.000 1.759 369 C CB -0.596 27.125 27.740 -0.032 0.000 2.038 369 C HN 0.126 nan 8.230 nan 0.000 0.448 370 V N 1.783 121.657 119.914 -0.066 0.000 2.498 370 V HA 0.191 4.311 4.120 -0.000 0.000 0.279 370 V C 0.173 176.249 176.094 -0.030 0.000 1.048 370 V CA -0.064 62.214 62.300 -0.037 0.000 0.967 370 V CB 0.898 32.702 31.823 -0.033 0.000 0.988 370 V HN 0.444 nan 8.190 nan 0.000 0.473 371 E N 2.687 122.896 120.200 0.014 0.000 2.373 371 E HA 0.409 4.759 4.350 -0.000 0.000 0.267 371 E C 1.239 177.889 176.600 0.084 0.000 1.032 371 E CA 0.854 57.264 56.400 0.017 0.000 0.889 371 E CB 0.763 30.465 29.700 0.004 0.000 0.984 371 E HN 0.967 nan 8.360 nan 0.000 0.425 372 G N 4.370 113.200 108.800 0.051 0.000 2.284 372 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.247 372 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.247 372 G C 0.815 175.734 174.900 0.031 0.000 1.012 372 G CA 0.278 45.446 45.100 0.114 0.000 0.618 372 G HN 0.537 nan 8.290 nan 0.000 0.521 373 I N 0.504 120.998 120.570 -0.126 0.000 2.406 373 I HA 0.090 4.260 4.170 -0.000 0.000 0.249 373 I C 2.674 178.542 176.117 -0.416 0.000 1.122 373 I CA 1.465 62.527 61.300 -0.396 0.000 1.431 373 I CB -0.962 36.685 38.000 -0.587 0.000 1.087 373 I HN 0.314 nan 8.210 nan 0.000 0.424 374 L N 1.459 122.500 121.223 -0.304 0.000 2.043 374 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 374 L C 2.479 179.332 176.870 -0.027 0.000 1.075 374 L CA 1.985 56.719 54.840 -0.177 0.000 0.752 374 L CB -0.803 41.206 42.059 -0.083 0.000 0.891 374 L HN 0.292 nan 8.230 nan 0.000 0.432 375 E N -0.449 119.738 120.200 -0.021 0.000 2.085 375 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 375 E C 2.209 178.846 176.600 0.062 0.000 0.994 375 E CA 1.918 58.335 56.400 0.028 0.000 0.801 375 E CB -0.201 29.513 29.700 0.022 0.000 0.743 375 E HN 0.680 nan 8.360 nan 0.000 0.453 376 I N 0.153 120.756 120.570 0.055 0.000 2.286 376 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 376 I C 2.071 178.354 176.117 0.277 0.000 1.104 376 I CA 0.496 61.868 61.300 0.120 0.000 1.397 376 I CB -0.322 37.724 38.000 0.078 0.000 1.072 376 I HN 0.095 nan 8.210 nan 0.000 0.417 377 F N 1.478 121.444 119.950 0.027 0.000 2.202 377 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 377 F C 2.288 178.108 175.800 0.032 0.000 1.082 377 F CA 1.237 59.266 58.000 0.048 0.000 1.313 377 F CB -0.932 38.102 39.000 0.056 0.000 1.024 377 F HN 0.162 nan 8.300 nan 0.000 0.495 378 D N -0.673 119.861 120.400 0.225 0.000 2.183 378 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 378 D C 2.451 178.805 176.300 0.090 0.000 0.969 378 D CA 0.838 54.914 54.000 0.126 0.000 0.842 378 D CB -0.232 40.625 40.800 0.095 0.000 0.957 378 D HN 0.244 nan 8.370 nan 0.000 0.484 379 M N -0.049 119.613 119.600 0.104 0.000 2.175 379 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 379 M C 2.217 178.563 176.300 0.077 0.000 1.063 379 M CA 0.994 56.352 55.300 0.096 0.000 1.119 379 M CB -0.144 32.528 32.600 0.119 0.000 1.377 379 M HN -0.010 nan 8.290 nan 0.000 0.415 380 L N -0.115 121.153 121.223 0.075 0.000 2.056 380 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 380 L C 2.324 179.196 176.870 0.004 0.000 1.078 380 L CA 1.002 55.861 54.840 0.033 0.000 0.749 380 L CB -0.588 41.460 42.059 -0.018 0.000 0.901 380 L HN 0.313 nan 8.230 nan 0.000 0.433 381 L N -0.447 120.776 121.223 0.000 0.000 2.141 381 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 381 L C 2.803 179.669 176.870 -0.008 0.000 1.094 381 L CA 0.965 55.796 54.840 -0.015 0.000 0.763 381 L CB -0.604 41.455 42.059 -0.000 0.000 0.908 381 L HN 0.230 nan 8.230 nan 0.000 0.437 382 A N -0.535 122.282 122.820 -0.005 0.000 1.929 382 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 382 A C 2.343 179.883 177.584 -0.073 0.000 1.176 382 A CA 1.933 53.948 52.037 -0.038 0.000 0.628 382 A CB -0.704 18.272 19.000 -0.039 0.000 0.816 382 A HN 0.341 nan 8.150 nan 0.000 0.444 383 T N -0.072 114.453 114.554 -0.049 0.000 2.777 383 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 383 T C 1.997 176.697 174.700 -0.000 0.000 1.040 383 T CA 1.860 63.911 62.100 -0.080 0.000 1.141 383 T CB -0.530 68.360 68.868 0.036 0.000 0.868 383 T HN 0.529 nan 8.240 nan 0.000 0.444 384 T N 1.696 116.311 114.554 0.101 0.000 2.708 384 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 384 T C 2.358 177.111 174.700 0.090 0.000 1.037 384 T CA 1.369 63.568 62.100 0.165 0.000 1.146 384 T CB -0.540 68.357 68.868 0.049 0.000 0.865 384 T HN 0.272 nan 8.240 nan 0.000 0.435 385 S N 0.391 116.096 115.700 0.007 0.000 2.374 385 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 385 S C 2.208 176.784 174.600 -0.040 0.000 1.037 385 S CA 1.448 59.635 58.200 -0.022 0.000 1.024 385 S CB -0.212 62.965 63.200 -0.040 0.000 0.861 385 S HN 0.305 nan 8.310 nan 0.000 0.456 386 R N 0.312 120.750 120.500 -0.103 0.000 2.075 386 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 386 R C 1.748 177.960 176.300 -0.145 0.000 1.126 386 R CA 1.597 57.589 56.100 -0.179 0.000 0.963 386 R CB -0.966 29.140 30.300 -0.323 0.000 0.858 386 R HN 0.390 nan 8.270 nan 0.000 0.435 387 F N 0.574 120.529 119.950 0.008 0.000 2.161 387 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 387 F C 2.475 178.290 175.800 0.025 0.000 1.089 387 F CA 1.764 59.788 58.000 0.040 0.000 1.282 387 F CB -0.570 38.477 39.000 0.079 0.000 1.010 387 F HN 0.084 nan 8.300 nan 0.000 0.485 388 R N 0.569 121.166 120.500 0.162 0.000 2.073 388 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 388 R C 2.140 178.460 176.300 0.034 0.000 1.134 388 R CA 1.646 57.782 56.100 0.059 0.000 0.952 388 R CB -0.180 30.120 30.300 -0.001 0.000 0.850 388 R HN 0.126 nan 8.270 nan 0.000 0.433 389 E N 0.666 120.874 120.200 0.014 0.000 2.153 389 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 389 E C 1.984 178.592 176.600 0.014 0.000 0.988 389 E CA 1.014 57.413 56.400 -0.003 0.000 0.811 389 E CB -0.112 29.571 29.700 -0.028 0.000 0.746 389 E HN 0.463 nan 8.360 nan 0.000 0.466 390 L N 0.394 121.641 121.223 0.040 0.000 2.492 390 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 390 L C 0.330 177.250 176.870 0.083 0.000 1.132 390 L CA 0.183 55.059 54.840 0.060 0.000 0.850 390 L CB -0.239 41.872 42.059 0.087 0.000 0.966 390 L HN 0.007 nan 8.230 nan 0.000 0.454 391 K N 0.866 121.319 120.400 0.089 0.000 3.244 391 K HA -0.193 4.127 4.320 -0.000 0.000 0.270 391 K C -0.141 176.541 176.600 0.137 0.000 1.016 391 K CA 0.112 56.451 56.287 0.087 0.000 0.754 391 K CB -1.747 30.784 32.500 0.051 0.000 1.326 391 K HN 0.102 nan 8.250 nan 0.000 0.465 392 L N 1.928 123.278 121.223 0.212 0.000 2.601 392 L HA -0.081 4.259 4.340 -0.000 0.000 0.277 392 L C 0.693 177.723 176.870 0.267 0.000 1.219 392 L CA 1.059 56.049 54.840 0.250 0.000 0.915 392 L CB 0.475 42.723 42.059 0.315 0.000 1.160 392 L HN 0.107 nan 8.230 nan 0.000 0.494 393 Q N 3.430 123.334 119.800 0.174 0.000 2.312 393 Q HA 0.069 4.409 4.340 -0.000 0.000 0.236 393 Q C 0.962 177.035 176.000 0.122 0.000 0.965 393 Q CA -0.319 55.590 55.803 0.178 0.000 0.894 393 Q CB 0.671 29.470 28.738 0.101 0.000 1.225 393 Q HN 0.663 nan 8.270 nan 0.000 0.478 394 H N 1.796 120.945 119.070 0.133 0.000 2.319 394 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 394 H C 1.288 176.565 175.328 -0.085 0.000 1.092 394 H CA 1.859 57.894 56.048 -0.022 0.000 1.302 394 H CB 0.595 30.455 29.762 0.164 0.000 1.373 394 H HN 0.472 nan 8.280 nan 0.000 0.497 395 K N 0.361 120.850 120.400 0.149 0.000 2.057 395 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 395 K C 2.296 178.909 176.600 0.021 0.000 1.049 395 K CA 1.517 57.856 56.287 0.086 0.000 0.931 395 K CB 0.056 32.600 32.500 0.074 0.000 0.714 395 K HN 0.425 nan 8.250 nan 0.000 0.440 396 E N -0.229 119.972 120.200 0.000 0.000 2.051 396 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 396 E C 1.875 178.410 176.600 -0.109 0.000 0.991 396 E CA 1.369 57.756 56.400 -0.022 0.000 0.799 396 E CB -0.218 29.491 29.700 0.015 0.000 0.748 396 E HN 0.351 nan 8.360 nan 0.000 0.449 397 Y N 1.559 121.636 120.300 -0.371 0.000 2.207 397 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 397 Y C 1.830 177.475 175.900 -0.424 0.000 1.156 397 Y CA 1.369 59.108 58.100 -0.601 0.000 1.182 397 Y CB -0.215 37.410 38.460 -1.392 0.000 0.979 397 Y HN -0.050 nan 8.280 nan 0.000 0.521 398 L N -1.099 119.849 121.223 -0.459 0.000 2.083 398 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 398 L C 2.617 179.349 176.870 -0.230 0.000 1.083 398 L CA 1.259 55.879 54.840 -0.367 0.000 0.752 398 L CB -0.864 41.157 42.059 -0.064 0.000 0.899 398 L HN 0.374 nan 8.230 nan 0.000 0.433 399 C N -1.199 118.014 119.300 -0.144 0.000 2.453 399 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 399 C C 2.827 177.764 174.990 -0.089 0.000 1.262 399 C CA 0.288 59.264 59.018 -0.069 0.000 1.718 399 C CB -0.382 27.352 27.740 -0.011 0.000 2.031 399 C HN 0.317 nan 8.230 nan 0.000 0.480 400 V N 1.221 121.053 119.914 -0.137 0.000 2.332 400 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 400 V C 2.528 178.549 176.094 -0.121 0.000 1.055 400 V CA 2.272 64.510 62.300 -0.103 0.000 1.038 400 V CB -0.651 31.110 31.823 -0.103 0.000 0.651 400 V HN 0.586 nan 8.190 nan 0.000 0.450 401 K N -0.012 120.226 120.400 -0.270 0.000 2.057 401 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 401 K C 2.168 178.840 176.600 0.120 0.000 1.049 401 K CA 1.472 57.639 56.287 -0.201 0.000 0.931 401 K CB -0.323 31.854 32.500 -0.539 0.000 0.714 401 K HN 0.433 nan 8.250 nan 0.000 0.440 402 A N 1.100 124.005 122.820 0.142 0.000 1.902 402 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 402 A C 2.109 179.729 177.584 0.059 0.000 1.181 402 A CA 1.693 53.806 52.037 0.127 0.000 0.623 402 A CB -0.463 18.539 19.000 0.004 0.000 0.818 402 A HN 0.344 nan 8.150 nan 0.000 0.443 403 M N -0.681 118.938 119.600 0.032 0.000 2.117 403 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 403 M C 2.091 178.421 176.300 0.051 0.000 1.065 403 M CA 1.443 56.761 55.300 0.030 0.000 1.114 403 M CB -0.574 32.037 32.600 0.018 0.000 1.361 403 M HN 0.386 nan 8.290 nan 0.000 0.408 404 I N 0.344 120.950 120.570 0.059 0.000 2.151 404 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 404 I C 2.499 178.674 176.117 0.098 0.000 1.080 404 I CA 1.151 62.493 61.300 0.070 0.000 1.339 404 I CB -0.476 37.558 38.000 0.056 0.000 1.039 404 I HN 0.295 nan 8.210 nan 0.000 0.409 405 L N 1.014 122.324 121.223 0.144 0.000 1.970 405 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 405 L C 2.261 179.198 176.870 0.112 0.000 1.071 405 L CA 1.951 56.878 54.840 0.145 0.000 0.751 405 L CB -0.613 41.512 42.059 0.110 0.000 0.889 405 L HN 0.126 nan 8.230 nan 0.000 0.432 406 L N -0.316 120.957 121.223 0.085 0.000 2.275 406 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 406 L C 1.515 178.429 176.870 0.072 0.000 1.119 406 L CA 1.138 56.031 54.840 0.087 0.000 0.790 406 L CB -0.590 41.505 42.059 0.059 0.000 0.919 406 L HN 0.441 nan 8.230 nan 0.000 0.443 407 N N -0.793 117.944 118.700 0.062 0.000 2.214 407 N HA -0.056 4.684 4.740 -0.000 0.000 0.214 407 N C 1.684 177.222 175.510 0.048 0.000 1.132 407 N CA 0.538 53.615 53.050 0.045 0.000 0.856 407 N CB 0.269 38.776 38.487 0.034 0.000 1.020 407 N HN 0.157 nan 8.380 nan 0.000 0.509 408 S N -2.151 113.590 115.700 0.069 0.000 2.428 408 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 408 S C 0.767 175.408 174.600 0.068 0.000 1.014 408 S CA 0.025 58.268 58.200 0.070 0.000 0.957 408 S CB -0.084 63.173 63.200 0.096 0.000 0.784 408 S HN 0.105 nan 8.310 nan 0.000 0.499 409 S N -0.621 115.122 115.700 0.072 0.000 2.594 409 S HA 0.579 5.048 4.470 -0.000 0.000 0.296 409 S C 0.369 174.982 174.600 0.022 0.000 1.124 409 S CA -0.772 57.477 58.200 0.082 0.000 1.011 409 S CB 1.236 64.526 63.200 0.150 0.000 1.016 409 S HN 0.356 nan 8.310 nan 0.000 0.485 410 M N 3.314 122.852 119.600 -0.103 0.000 2.200 410 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 410 M C 0.957 177.184 176.300 -0.121 0.000 1.066 410 M CA 1.591 56.787 55.300 -0.173 0.000 1.127 410 M CB -0.313 32.096 32.600 -0.319 0.000 1.379 410 M HN 0.878 nan 8.290 nan 0.000 0.420 411 Y N 0.478 120.807 120.300 0.049 0.000 2.114 411 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 411 Y C -0.438 175.514 175.900 0.085 0.000 1.165 411 Y CA 1.381 59.523 58.100 0.069 0.000 1.148 411 Y CB -2.249 36.259 38.460 0.080 0.000 0.972 411 Y HN 0.260 nan 8.280 nan 0.000 0.504 412 P HA -0.099 nan 4.420 nan 0.000 0.242 412 P C 0.744 178.114 177.300 0.117 0.000 1.198 412 P CA 1.203 64.406 63.100 0.170 0.000 0.756 412 P CB 0.178 31.934 31.700 0.093 0.000 0.911 413 L N -1.106 120.172 121.223 0.090 0.000 2.840 413 L HA 0.191 4.530 4.340 -0.000 0.000 0.249 413 L C 0.677 177.574 176.870 0.046 0.000 1.119 413 L CA 0.062 54.935 54.840 0.054 0.000 0.930 413 L CB 0.836 42.912 42.059 0.028 0.000 1.295 413 L HN -0.174 nan 8.230 nan 0.000 0.534 423 S N 1.621 117.344 115.700 0.038 0.000 2.368 423 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 423 S C 2.387 177.011 174.600 0.039 0.000 1.030 423 S CA 2.265 60.493 58.200 0.046 0.000 0.999 423 S CB -0.580 62.650 63.200 0.051 0.000 0.844 423 S HN 0.812 nan 8.310 nan 0.000 0.459 424 R N 1.147 121.665 120.500 0.029 0.000 2.113 424 R HA -0.111 4.229 4.340 -0.000 0.000 0.244 424 R C 2.204 178.532 176.300 0.046 0.000 1.142 424 R CA 2.256 58.374 56.100 0.031 0.000 0.953 424 R CB -1.447 28.859 30.300 0.009 0.000 0.860 424 R HN 0.681 nan 8.270 nan 0.000 0.438 425 K N -0.384 120.032 120.400 0.027 0.000 2.057 425 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 425 K C 2.248 178.887 176.600 0.065 0.000 1.050 425 K CA 1.278 57.584 56.287 0.032 0.000 0.935 425 K CB -0.271 32.225 32.500 -0.006 0.000 0.715 425 K HN 0.261 nan 8.250 nan 0.000 0.439 426 L N 1.122 122.372 121.223 0.045 0.000 2.056 426 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 426 L C 2.185 179.089 176.870 0.057 0.000 1.078 426 L CA 1.733 56.601 54.840 0.047 0.000 0.749 426 L CB -0.669 41.414 42.059 0.039 0.000 0.901 426 L HN 0.109 nan 8.230 nan 0.000 0.433 427 A N -1.492 121.364 122.820 0.060 0.000 1.933 427 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 427 A C 2.424 180.042 177.584 0.057 0.000 1.175 427 A CA 1.792 53.859 52.037 0.051 0.000 0.628 427 A CB -1.103 17.928 19.000 0.051 0.000 0.814 427 A HN 0.727 nan 8.150 nan 0.000 0.444 428 H N -0.586 118.485 119.070 0.002 0.000 2.389 428 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 428 H C 1.953 177.280 175.328 -0.002 0.000 1.081 428 H CA 1.509 57.557 56.048 -0.001 0.000 1.345 428 H CB -0.069 29.689 29.762 -0.006 0.000 1.393 428 H HN 0.430 nan 8.280 nan 0.000 0.520 429 L N 0.141 121.407 121.223 0.072 0.000 2.072 429 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 429 L C 2.564 179.419 176.870 -0.024 0.000 1.079 429 L CA 0.465 55.323 54.840 0.031 0.000 0.752 429 L CB -0.164 41.934 42.059 0.066 0.000 0.906 429 L HN 0.218 nan 8.230 nan 0.000 0.436 430 L N 0.128 121.345 121.223 -0.009 0.000 2.083 430 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 430 L C 2.187 179.032 176.870 -0.042 0.000 1.083 430 L CA 1.689 56.522 54.840 -0.012 0.000 0.752 430 L CB -0.954 41.109 42.059 0.007 0.000 0.899 430 L HN 0.280 nan 8.230 nan 0.000 0.433 431 N N -0.041 118.610 118.700 -0.081 0.000 2.188 431 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 431 N C 1.839 177.270 175.510 -0.131 0.000 1.018 431 N CA 1.427 54.413 53.050 -0.106 0.000 0.858 431 N CB -0.340 38.059 38.487 -0.145 0.000 0.989 431 N HN 0.464 nan 8.380 nan 0.000 0.426 432 A N 0.835 123.541 122.820 -0.191 0.000 1.908 432 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 432 A C 2.510 180.048 177.584 -0.077 0.000 1.181 432 A CA 1.433 53.375 52.037 -0.158 0.000 0.627 432 A CB -0.783 18.121 19.000 -0.160 0.000 0.818 432 A HN 0.110 nan 8.150 nan 0.000 0.445 433 V N -0.359 119.523 119.914 -0.053 0.000 2.358 433 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 433 V C 2.718 178.811 176.094 -0.002 0.000 1.047 433 V CA 2.351 64.637 62.300 -0.023 0.000 1.035 433 V CB -1.282 30.529 31.823 -0.019 0.000 0.658 433 V HN 0.608 nan 8.190 nan 0.000 0.452 434 T N -0.289 114.261 114.554 -0.008 0.000 2.665 434 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 434 T C 1.712 176.427 174.700 0.025 0.000 1.035 434 T CA 1.848 63.953 62.100 0.008 0.000 1.151 434 T CB -0.435 68.431 68.868 -0.002 0.000 0.862 434 T HN 0.450 nan 8.240 nan 0.000 0.438 435 D N 1.081 121.485 120.400 0.007 0.000 2.133 435 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 435 D C 2.361 178.718 176.300 0.094 0.000 0.997 435 D CA 1.401 55.420 54.000 0.031 0.000 0.840 435 D CB -0.423 40.367 40.800 -0.017 0.000 0.947 435 D HN 0.419 nan 8.370 nan 0.000 0.452 436 A N 0.724 123.587 122.820 0.072 0.000 1.902 436 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 436 A C 2.183 179.912 177.584 0.242 0.000 1.181 436 A CA 1.106 53.235 52.037 0.153 0.000 0.623 436 A CB -0.735 18.307 19.000 0.069 0.000 0.818 436 A HN 0.260 nan 8.150 nan 0.000 0.443 437 L N 0.027 121.329 121.223 0.131 0.000 2.012 437 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 437 L C 2.369 179.298 176.870 0.099 0.000 1.073 437 L CA 2.004 56.903 54.840 0.099 0.000 0.748 437 L CB -0.664 41.428 42.059 0.054 0.000 0.891 437 L HN 0.145 nan 8.230 nan 0.000 0.431 438 V N -1.116 118.860 119.914 0.104 0.000 2.343 438 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 438 V C 2.171 178.340 176.094 0.126 0.000 1.051 438 V CA 2.065 64.420 62.300 0.091 0.000 1.036 438 V CB -0.968 30.904 31.823 0.082 0.000 0.654 438 V HN 0.809 nan 8.190 nan 0.000 0.451 439 W N 0.507 121.805 121.300 -0.003 0.000 2.355 439 W HA -0.185 4.475 4.660 -0.000 0.000 0.309 439 W C 2.245 178.766 176.519 0.004 0.000 1.206 439 W CA 1.992 59.337 57.345 -0.001 0.000 1.284 439 W CB -0.526 28.931 29.460 -0.004 0.000 1.145 439 W HN 0.047 nan 8.180 nan 0.000 0.502 440 V N 1.534 121.407 119.914 -0.067 0.000 2.332 440 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 440 V C 2.245 178.188 176.094 -0.253 0.000 1.055 440 V CA 2.227 64.345 62.300 -0.304 0.000 1.038 440 V CB -0.845 30.956 31.823 -0.037 0.000 0.651 440 V HN 0.256 nan 8.190 nan 0.000 0.450 441 I N 0.060 120.560 120.570 -0.117 0.000 2.353 441 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 441 I C 2.625 178.675 176.117 -0.112 0.000 1.119 441 I CA 1.172 62.422 61.300 -0.082 0.000 1.417 441 I CB -0.549 37.438 38.000 -0.023 0.000 1.078 441 I HN 0.280 nan 8.210 nan 0.000 0.421 442 A N 2.021 124.761 122.820 -0.134 0.000 1.877 442 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 442 A C 2.210 179.687 177.584 -0.179 0.000 1.186 442 A CA 2.030 53.993 52.037 -0.123 0.000 0.620 442 A CB -0.633 18.320 19.000 -0.079 0.000 0.822 442 A HN 0.549 nan 8.150 nan 0.000 0.443 443 K N 0.030 120.231 120.400 -0.331 0.000 2.555 443 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 443 K C 1.491 177.971 176.600 -0.199 0.000 1.032 443 K CA 1.137 57.244 56.287 -0.299 0.000 1.004 443 K CB -0.248 31.958 32.500 -0.491 0.000 0.804 443 K HN 0.257 nan 8.250 nan 0.000 0.496 444 S N 0.543 116.145 115.700 -0.163 0.000 2.447 444 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 444 S C 1.515 176.075 174.600 -0.068 0.000 1.006 444 S CA 1.104 59.244 58.200 -0.099 0.000 0.957 444 S CB -0.639 62.516 63.200 -0.075 0.000 0.773 444 S HN 0.768 nan 8.310 nan 0.000 0.507 445 G N 0.865 109.624 108.800 -0.068 0.000 2.179 445 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.260 445 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.260 445 G C 0.246 175.128 174.900 -0.031 0.000 0.977 445 G CA 0.427 45.501 45.100 -0.044 0.000 0.641 445 G HN 0.929 nan 8.290 nan 0.000 0.533 446 I N -0.214 120.337 120.570 -0.031 0.000 2.970 446 I HA 0.739 4.908 4.170 -0.000 0.000 0.310 446 I C 1.059 177.167 176.117 -0.016 0.000 1.010 446 I CA -0.323 60.965 61.300 -0.020 0.000 1.228 446 I CB 1.104 39.093 38.000 -0.017 0.000 1.433 446 I HN 0.365 nan 8.210 nan 0.000 0.573 447 S N 2.560 118.253 115.700 -0.010 0.000 2.596 447 S HA 0.110 4.580 4.470 -0.000 0.000 0.260 447 S C 0.942 175.538 174.600 -0.005 0.000 1.336 447 S CA -0.057 58.139 58.200 -0.007 0.000 0.993 447 S CB 1.134 64.331 63.200 -0.005 0.000 0.923 447 S HN 0.732 nan 8.310 nan 0.000 0.567 448 S N 0.321 116.019 115.700 -0.002 0.000 2.406 448 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 448 S C 1.927 176.528 174.600 0.001 0.000 1.020 448 S CA 0.781 58.981 58.200 0.000 0.000 0.965 448 S CB -0.453 62.749 63.200 0.003 0.000 0.798 448 S HN 0.744 nan 8.310 nan 0.000 0.488 449 Q N 1.226 121.026 119.800 0.001 0.000 2.079 449 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 449 Q C 1.934 177.934 176.000 0.001 0.000 0.974 449 Q CA 1.323 57.126 55.803 0.001 0.000 0.840 449 Q CB -0.151 28.587 28.738 0.000 0.000 0.898 449 Q HN 0.626 nan 8.270 nan 0.000 0.430 450 Q N -0.294 119.505 119.800 -0.001 0.000 2.123 450 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 450 Q C 2.153 178.153 176.000 0.000 0.000 0.966 450 Q CA 1.077 56.880 55.803 -0.001 0.000 0.845 450 Q CB 0.054 28.790 28.738 -0.004 0.000 0.907 450 Q HN 0.450 nan 8.270 nan 0.000 0.439 451 Q N -0.100 119.699 119.800 -0.001 0.000 2.050 451 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 451 Q C 2.255 178.258 176.000 0.006 0.000 0.980 451 Q CA 1.490 57.293 55.803 -0.000 0.000 0.840 451 Q CB 0.000 28.736 28.738 -0.003 0.000 0.898 451 Q HN 0.218 nan 8.270 nan 0.000 0.424 452 S N 0.488 116.192 115.700 0.007 0.000 2.368 452 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 452 S C 1.816 176.422 174.600 0.009 0.000 1.030 452 S CA 1.193 59.398 58.200 0.009 0.000 0.999 452 S CB -0.135 63.070 63.200 0.007 0.000 0.844 452 S HN 0.232 nan 8.310 nan 0.000 0.459 453 M N 1.240 120.844 119.600 0.007 0.000 2.132 453 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 453 M C 2.022 178.329 176.300 0.011 0.000 1.065 453 M CA 1.321 56.625 55.300 0.007 0.000 1.122 453 M CB -0.239 32.363 32.600 0.003 0.000 1.365 453 M HN 0.121 nan 8.290 nan 0.000 0.411 454 R N -0.451 120.057 120.500 0.013 0.000 2.075 454 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 454 R C 2.030 178.348 176.300 0.030 0.000 1.126 454 R CA 1.502 57.614 56.100 0.021 0.000 0.963 454 R CB -0.543 29.768 30.300 0.019 0.000 0.858 454 R HN 0.372 nan 8.270 nan 0.000 0.435 455 L N 0.734 121.973 121.223 0.026 0.000 1.989 455 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 455 L C 2.257 179.146 176.870 0.031 0.000 1.071 455 L CA 2.341 57.199 54.840 0.031 0.000 0.749 455 L CB -0.879 41.195 42.059 0.025 0.000 0.890 455 L HN 0.261 nan 8.230 nan 0.000 0.431 456 A N -0.577 122.256 122.820 0.022 0.000 1.902 456 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 456 A C 2.115 179.711 177.584 0.021 0.000 1.181 456 A CA 2.191 54.239 52.037 0.018 0.000 0.623 456 A CB -1.087 17.919 19.000 0.011 0.000 0.818 456 A HN 0.719 nan 8.150 nan 0.000 0.443 457 N N -0.530 118.182 118.700 0.019 0.000 2.120 457 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 457 N C 1.450 176.975 175.510 0.024 0.000 1.024 457 N CA 1.074 54.131 53.050 0.012 0.000 0.852 457 N CB -0.177 38.313 38.487 0.004 0.000 1.003 457 N HN 0.258 nan 8.380 nan 0.000 0.424 458 L N 1.060 122.318 121.223 0.059 0.000 2.017 458 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 458 L C 1.985 178.921 176.870 0.111 0.000 1.073 458 L CA 1.430 56.341 54.840 0.117 0.000 0.745 458 L CB -0.952 41.184 42.059 0.129 0.000 0.894 458 L HN 0.269 nan 8.230 nan 0.000 0.432 459 L N -1.956 119.310 121.223 0.072 0.000 2.156 459 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 459 L C 2.474 179.372 176.870 0.047 0.000 1.095 459 L CA 0.883 55.759 54.840 0.060 0.000 0.770 459 L CB -0.401 41.681 42.059 0.038 0.000 0.914 459 L HN 0.298 nan 8.230 nan 0.000 0.439 460 M N -0.508 119.113 119.600 0.035 0.000 2.296 460 M HA -0.176 4.303 4.480 -0.000 0.000 0.265 460 M C 2.215 178.554 176.300 0.065 0.000 1.064 460 M CA 1.453 56.768 55.300 0.025 0.000 1.109 460 M CB -0.185 32.431 32.600 0.026 0.000 1.396 460 M HN 0.266 nan 8.290 nan 0.000 0.430 461 L N 0.076 121.341 121.223 0.070 0.000 2.191 461 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 461 L C 2.249 179.205 176.870 0.142 0.000 1.103 461 L CA 0.874 55.760 54.840 0.077 0.000 0.769 461 L CB -0.571 41.378 42.059 -0.184 0.000 0.908 461 L HN 0.382 nan 8.230 nan 0.000 0.438 462 L N -1.138 120.159 121.223 0.123 0.000 2.079 462 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 462 L C 2.702 179.602 176.870 0.051 0.000 1.081 462 L CA 1.050 55.956 54.840 0.111 0.000 0.752 462 L CB -0.568 41.537 42.059 0.077 0.000 0.896 462 L HN 0.213 nan 8.230 nan 0.000 0.433 463 S N -1.030 114.651 115.700 -0.032 0.000 2.387 463 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 463 S C 1.759 176.266 174.600 -0.156 0.000 1.035 463 S CA 1.544 59.656 58.200 -0.147 0.000 1.014 463 S CB -0.332 62.684 63.200 -0.307 0.000 0.836 463 S HN 0.550 nan 8.310 nan 0.000 0.466 464 H N -0.432 118.653 119.070 0.026 0.000 2.448 464 H HA 0.123 4.678 4.556 -0.000 0.000 0.292 464 H C 2.024 177.418 175.328 0.110 0.000 1.035 464 H CA 1.064 57.144 56.048 0.053 0.000 1.349 464 H CB 0.009 29.767 29.762 -0.007 0.000 1.425 464 H HN 0.159 nan 8.280 nan 0.000 0.539 465 V N 0.732 120.772 119.914 0.209 0.000 2.358 465 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 465 V C 2.418 178.578 176.094 0.109 0.000 1.047 465 V CA 1.846 64.247 62.300 0.168 0.000 1.035 465 V CB -0.355 31.576 31.823 0.180 0.000 0.658 465 V HN 0.245 nan 8.190 nan 0.000 0.452 466 R N -0.015 120.539 120.500 0.089 0.000 2.105 466 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 466 R C 2.283 178.635 176.300 0.086 0.000 1.135 466 R CA 1.964 58.099 56.100 0.058 0.000 0.967 466 R CB -0.798 29.525 30.300 0.039 0.000 0.861 466 R HN 0.682 nan 8.270 nan 0.000 0.442 467 H N -0.377 118.695 119.070 0.004 0.000 2.270 467 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 467 H C 1.668 177.013 175.328 0.028 0.000 1.077 467 H CA 2.339 58.394 56.048 0.012 0.000 1.294 467 H CB -0.548 29.229 29.762 0.025 0.000 1.371 467 H HN 0.295 nan 8.280 nan 0.000 0.491 468 A N -0.693 122.172 122.820 0.075 0.000 1.978 468 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 468 A C 2.659 180.224 177.584 -0.032 0.000 1.170 468 A CA 2.000 54.042 52.037 0.008 0.000 0.636 468 A CB -1.157 17.889 19.000 0.075 0.000 0.810 468 A HN 0.512 nan 8.150 nan 0.000 0.448 469 S N -0.028 115.655 115.700 -0.027 0.000 2.368 469 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 469 S C 1.963 176.499 174.600 -0.106 0.000 1.030 469 S CA 1.575 59.726 58.200 -0.082 0.000 0.999 469 S CB -0.515 62.636 63.200 -0.080 0.000 0.844 469 S HN 0.690 nan 8.310 nan 0.000 0.459 470 N N 1.260 119.908 118.700 -0.087 0.000 2.142 470 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 470 N C 1.671 177.126 175.510 -0.092 0.000 1.023 470 N CA 0.872 53.872 53.050 -0.084 0.000 0.852 470 N CB -0.304 38.146 38.487 -0.061 0.000 0.998 470 N HN 0.314 nan 8.380 nan 0.000 0.424 471 K N 0.681 121.001 120.400 -0.134 0.000 2.057 471 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 471 K C 2.039 178.629 176.600 -0.016 0.000 1.049 471 K CA 1.029 57.260 56.287 -0.094 0.000 0.931 471 K CB -0.951 31.470 32.500 -0.132 0.000 0.714 471 K HN 0.262 nan 8.250 nan 0.000 0.440 472 G N 0.828 109.613 108.800 -0.026 0.000 2.422 472 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 472 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 472 G C 1.521 176.434 174.900 0.022 0.000 1.140 472 G CA 0.364 45.467 45.100 0.005 0.000 0.775 472 G HN 0.096 nan 8.290 nan 0.000 0.545 473 M N 0.372 119.950 119.600 -0.036 0.000 2.132 473 M HA 0.030 4.509 4.480 -0.000 0.000 0.263 473 M C 2.261 178.577 176.300 0.026 0.000 1.065 473 M CA 1.097 56.383 55.300 -0.024 0.000 1.122 473 M CB -0.984 31.566 32.600 -0.083 0.000 1.365 473 M HN 0.426 nan 8.290 nan 0.000 0.411 474 E N -0.527 119.683 120.200 0.017 0.000 2.085 474 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 474 E C 2.187 178.816 176.600 0.048 0.000 0.994 474 E CA 1.233 57.644 56.400 0.018 0.000 0.801 474 E CB -0.139 29.564 29.700 0.005 0.000 0.743 474 E HN 0.461 nan 8.360 nan 0.000 0.453 475 H N 0.504 119.568 119.070 -0.010 0.000 2.357 475 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 475 H C 2.229 177.566 175.328 0.016 0.000 1.082 475 H CA 1.423 57.470 56.048 -0.002 0.000 1.342 475 H CB -0.118 29.642 29.762 -0.003 0.000 1.389 475 H HN 0.287 nan 8.280 nan 0.000 0.511 476 L N 0.918 122.297 121.223 0.260 0.000 2.127 476 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 476 L C 2.215 179.151 176.870 0.110 0.000 1.089 476 L CA 1.335 56.305 54.840 0.217 0.000 0.757 476 L CB -0.605 41.588 42.059 0.222 0.000 0.899 476 L HN 0.261 nan 8.230 nan 0.000 0.434 477 L N -0.970 120.288 121.223 0.059 0.000 2.307 477 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 477 L C 1.422 178.280 176.870 -0.019 0.000 1.099 477 L CA 0.186 55.036 54.840 0.017 0.000 0.816 477 L CB -0.539 41.515 42.059 -0.008 0.000 0.952 477 L HN 0.250 nan 8.230 nan 0.000 0.455 478 N N -0.088 118.577 118.700 -0.058 0.000 2.501 478 N HA 0.042 4.782 4.740 -0.000 0.000 0.195 478 N C 0.253 175.691 175.510 -0.121 0.000 1.213 478 N CA 0.584 53.572 53.050 -0.103 0.000 0.864 478 N CB 0.179 38.570 38.487 -0.160 0.000 0.999 478 N HN 0.186 nan 8.380 nan 0.000 0.454 479 M N 0.957 120.512 119.600 -0.074 0.000 2.264 479 M HA 0.362 4.842 4.480 -0.000 0.000 0.352 479 M C 0.586 176.875 176.300 -0.018 0.000 1.173 479 M CA -0.301 54.966 55.300 -0.054 0.000 1.075 479 M CB 1.192 33.795 32.600 0.006 0.000 1.621 479 M HN -0.034 nan 8.290 nan 0.000 0.457 486 P HA 0.241 nan 4.420 nan 0.000 0.252 486 P C 0.801 178.112 177.300 0.018 0.000 1.727 486 P CA 0.094 63.220 63.100 0.043 0.000 1.134 486 P CB 1.097 32.819 31.700 0.037 0.000 1.876 487 V N 2.166 122.096 119.914 0.027 0.000 2.295 487 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 487 V C 2.152 178.143 176.094 -0.171 0.000 1.049 487 V CA 1.719 63.972 62.300 -0.079 0.000 1.024 487 V CB -1.503 30.285 31.823 -0.058 0.000 0.648 487 V HN 0.336 nan 8.190 nan 0.000 0.447 488 Y N 1.436 121.655 120.300 -0.135 0.000 2.181 488 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 488 Y C 2.411 178.246 175.900 -0.109 0.000 1.146 488 Y CA 1.975 59.995 58.100 -0.133 0.000 1.164 488 Y CB -0.320 38.184 38.460 0.072 0.000 0.982 488 Y HN 0.334 nan 8.280 nan 0.000 0.515 489 D N 0.148 120.523 120.400 -0.041 0.000 2.117 489 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 489 D C 2.318 178.518 176.300 -0.166 0.000 0.982 489 D CA 1.490 55.434 54.000 -0.092 0.000 0.828 489 D CB -0.418 40.392 40.800 0.017 0.000 0.967 489 D HN 0.405 nan 8.370 nan 0.000 0.464 490 L N 0.388 121.520 121.223 -0.151 0.000 2.083 490 L HA -0.170 4.169 4.340 -0.000 0.000 0.209 490 L C 2.475 179.210 176.870 -0.226 0.000 1.083 490 L CA 0.423 55.169 54.840 -0.156 0.000 0.752 490 L CB -0.323 41.658 42.059 -0.130 0.000 0.899 490 L HN 0.064 nan 8.230 nan 0.000 0.433 491 L N -0.144 120.868 121.223 -0.352 0.000 2.046 491 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 491 L C 2.318 178.983 176.870 -0.342 0.000 1.077 491 L CA 1.725 56.312 54.840 -0.421 0.000 0.747 491 L CB -0.385 41.257 42.059 -0.695 0.000 0.896 491 L HN 0.109 nan 8.230 nan 0.000 0.432 492 L N -0.804 120.180 121.223 -0.399 0.000 2.083 492 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 492 L C 2.512 179.294 176.870 -0.145 0.000 1.083 492 L CA 1.441 56.116 54.840 -0.275 0.000 0.752 492 L CB -0.706 41.180 42.059 -0.288 0.000 0.899 492 L HN 0.396 nan 8.230 nan 0.000 0.433 493 E N 0.109 120.229 120.200 -0.132 0.000 2.058 493 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 493 E C 2.281 178.842 176.600 -0.066 0.000 0.997 493 E CA 1.430 57.782 56.400 -0.081 0.000 0.801 493 E CB -0.189 29.466 29.700 -0.075 0.000 0.746 493 E HN 0.472 nan 8.360 nan 0.000 0.450 494 M N 0.536 120.082 119.600 -0.091 0.000 2.202 494 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 494 M C 2.226 178.519 176.300 -0.013 0.000 1.063 494 M CA 1.210 56.471 55.300 -0.065 0.000 1.097 494 M CB -0.167 32.370 32.600 -0.105 0.000 1.382 494 M HN 0.141 nan 8.290 nan 0.000 0.413 495 L N -0.736 120.471 121.223 -0.026 0.000 2.109 495 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 495 L C 2.026 178.932 176.870 0.059 0.000 1.086 495 L CA 1.203 56.070 54.840 0.044 0.000 0.760 495 L CB -1.028 41.029 42.059 -0.005 0.000 0.910 495 L HN 0.335 nan 8.230 nan 0.000 0.437 496 N N 0.498 119.204 118.700 0.011 0.000 2.188 496 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 496 N C 1.827 177.350 175.510 0.022 0.000 1.018 496 N CA 1.352 54.407 53.050 0.010 0.000 0.858 496 N CB 0.024 38.507 38.487 -0.006 0.000 0.989 496 N HN 0.265 nan 8.380 nan 0.000 0.426 497 A N -0.112 122.725 122.820 0.029 0.000 1.902 497 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 497 A C 1.388 179.028 177.584 0.093 0.000 1.181 497 A CA 0.919 52.980 52.037 0.040 0.000 0.623 497 A CB -0.962 18.051 19.000 0.022 0.000 0.818 497 A HN 0.584 nan 8.150 nan 0.000 0.443 498 H N 0.000 119.068 119.070 -0.004 0.000 2.539 498 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 498 H CA 0.000 56.056 56.048 0.014 0.000 1.023 498 H CB 0.000 29.779 29.762 0.028 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496