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 3hf9_1_t DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.727 174.700 0.046 0.000 1.109 302 T CA 0.000 62.128 62.100 0.047 0.000 1.349 302 T CB 0.000 68.906 68.868 0.063 0.000 0.612 303 I N 2.375 122.975 120.570 0.049 0.000 2.530 303 I HA 0.776 4.946 4.170 0.000 0.000 0.297 303 I C -0.243 175.915 176.117 0.069 0.000 1.011 303 I CA -1.024 60.309 61.300 0.056 0.000 1.107 303 I CB 1.742 39.775 38.000 0.055 0.000 1.285 303 I HN 0.421 nan 8.210 nan 0.000 0.436 304 V N 3.859 123.819 119.914 0.076 0.000 2.876 304 V HA 0.914 5.034 4.120 0.000 0.000 0.312 304 V C -0.627 175.528 176.094 0.101 0.000 1.085 304 V CA -0.469 61.883 62.300 0.087 0.000 0.945 304 V CB 2.298 34.169 31.823 0.081 0.000 1.017 304 V HN 0.967 nan 8.190 nan 0.000 0.428 305 A N 4.870 127.760 122.820 0.116 0.000 2.517 305 A HA 0.937 5.257 4.320 0.000 0.000 0.297 305 A C -1.677 175.996 177.584 0.149 0.000 1.050 305 A CA -0.454 51.661 52.037 0.131 0.000 0.694 305 A CB 1.696 20.771 19.000 0.125 0.000 1.277 305 A HN 1.461 nan 8.150 nan 0.000 0.400 306 L N -1.175 120.154 121.223 0.178 0.000 2.465 306 L HA 0.780 5.120 4.340 0.000 0.000 0.257 306 L C -0.736 176.282 176.870 0.246 0.000 0.988 306 L CA -0.841 54.125 54.840 0.210 0.000 0.827 306 L CB 1.522 43.731 42.059 0.250 0.000 1.397 306 L HN 0.498 nan 8.230 nan 0.000 0.410 307 K N 1.531 122.076 120.400 0.241 0.000 2.205 307 K HA 0.569 4.889 4.320 0.000 0.000 0.279 307 K C -1.278 175.508 176.600 0.309 0.000 1.027 307 K CA -0.428 55.966 56.287 0.178 0.000 0.932 307 K CB 1.038 33.605 32.500 0.112 0.000 1.032 307 K HN 0.707 nan 8.250 nan 0.000 0.466 308 Y N -0.148 120.255 120.300 0.171 0.000 2.659 308 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 308 Y C -2.839 173.115 175.900 0.090 0.000 1.064 308 Y CA -3.794 54.377 58.100 0.117 0.000 1.141 308 Y CB 0.096 38.611 38.460 0.092 0.000 1.316 308 Y HN 0.373 nan 8.280 nan 0.000 0.509 309 P HA 0.252 nan 4.420 nan 0.000 0.269 309 P C 0.544 177.923 177.300 0.131 0.000 1.252 309 P CA 1.469 64.644 63.100 0.126 0.000 0.780 309 P CB 0.663 32.444 31.700 0.135 0.000 0.829 310 G N 2.059 110.853 108.800 -0.011 0.000 2.179 310 G HA2 0.052 4.012 3.960 0.000 0.000 0.220 310 G HA3 0.052 4.012 3.960 0.000 0.000 0.220 310 G C 0.281 175.162 174.900 -0.033 0.000 0.990 310 G CA -0.265 44.875 45.100 0.066 0.000 0.646 310 G HN 0.938 nan 8.290 nan 0.000 0.517 311 G N -1.950 106.508 108.800 -0.570 0.000 2.427 311 G HA2 0.780 4.740 3.960 0.000 0.000 0.306 311 G HA3 0.780 4.740 3.960 0.000 0.000 0.306 311 G C -0.976 173.524 174.900 -0.667 0.000 1.280 311 G CA 0.611 45.371 45.100 -0.566 0.000 0.837 311 G HN 1.697 nan 8.290 nan 0.000 0.482 312 V N -2.631 117.148 119.914 -0.225 0.000 3.007 312 V HA 0.905 5.025 4.120 0.000 0.000 0.311 312 V C -0.671 175.575 176.094 0.253 0.000 1.120 312 V CA -1.037 61.282 62.300 0.031 0.000 0.980 312 V CB 1.169 33.047 31.823 0.091 0.000 1.033 312 V HN 1.570 nan 8.190 nan 0.000 0.429 313 V N 3.894 123.989 119.914 0.302 0.000 2.823 313 V HA 0.852 4.972 4.120 0.000 0.000 0.312 313 V C -0.690 175.513 176.094 0.181 0.000 1.072 313 V CA -0.685 61.767 62.300 0.254 0.000 0.937 313 V CB 1.974 33.948 31.823 0.251 0.000 1.013 313 V HN 1.184 nan 8.190 nan 0.000 0.430 314 M N 6.039 125.725 119.600 0.144 0.000 2.327 314 M HA 0.884 5.364 4.480 0.000 0.000 0.298 314 M C -1.078 175.277 176.300 0.092 0.000 1.065 314 M CA -0.264 55.108 55.300 0.120 0.000 0.916 314 M CB 1.809 34.482 32.600 0.122 0.000 1.630 314 M HN 0.993 nan 8.290 nan 0.000 0.442 315 A N 2.994 125.864 122.820 0.083 0.000 2.475 315 A HA 0.984 5.304 4.320 0.000 0.000 0.301 315 A C -0.874 176.744 177.584 0.056 0.000 1.059 315 A CA -0.434 51.642 52.037 0.065 0.000 0.710 315 A CB 1.883 20.926 19.000 0.071 0.000 1.288 315 A HN 0.996 nan 8.150 nan 0.000 0.408 316 G N 0.352 109.175 108.800 0.039 0.000 2.659 316 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 316 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 316 G C -1.110 173.807 174.900 0.028 0.000 1.369 316 G CA -0.178 44.941 45.100 0.032 0.000 0.937 316 G HN 1.063 nan 8.290 nan 0.000 0.485 317 D N -1.008 119.408 120.400 0.027 0.000 2.357 317 D HA 0.221 4.861 4.640 0.000 0.000 0.242 317 D C 0.920 177.225 176.300 0.009 0.000 1.153 317 D CA -0.498 53.514 54.000 0.020 0.000 0.918 317 D CB 1.136 41.944 40.800 0.013 0.000 1.181 317 D HN 0.331 nan 8.370 nan 0.000 0.435 318 R N 0.070 120.571 120.500 0.003 0.000 2.334 318 R HA 0.124 4.464 4.340 0.000 0.000 0.216 318 R C 0.660 176.957 176.300 -0.005 0.000 0.905 318 R CA -0.336 55.763 56.100 -0.001 0.000 1.064 318 R CB -0.024 30.276 30.300 0.000 0.000 1.046 318 R HN 0.438 nan 8.270 nan 0.000 0.508 319 R N 1.584 122.078 120.500 -0.009 0.000 2.532 319 R HA 0.257 4.597 4.340 0.000 0.000 0.272 319 R C -0.782 175.517 176.300 -0.002 0.000 1.032 319 R CA -0.201 55.893 56.100 -0.010 0.000 1.089 319 R CB 1.197 31.484 30.300 -0.022 0.000 1.098 319 R HN 0.007 nan 8.270 nan 0.000 0.526 320 S N 0.814 116.513 115.700 -0.002 0.000 2.546 320 S HA 0.452 4.922 4.470 0.000 0.000 0.272 320 S C -0.976 173.624 174.600 -0.000 0.000 1.140 320 S CA -0.735 57.467 58.200 0.003 0.000 0.920 320 S CB 1.720 64.926 63.200 0.010 0.000 1.083 320 S HN 0.767 nan 8.310 nan 0.000 0.476 321 T N -0.129 114.425 114.554 -0.000 0.000 2.932 321 T HA 0.658 5.008 4.350 0.000 0.000 0.289 321 T C -0.627 174.073 174.700 -0.000 0.000 1.039 321 T CA -0.706 61.393 62.100 -0.002 0.000 1.024 321 T CB 1.729 70.594 68.868 -0.004 0.000 1.090 321 T HN 0.711 nan 8.240 nan 0.000 0.496 322 Q N 0.763 120.562 119.800 -0.001 0.000 2.644 322 Q HA 0.507 4.847 4.340 0.000 0.000 0.245 322 Q C 0.821 176.820 176.000 -0.001 0.000 1.064 322 Q CA 0.559 56.362 55.803 -0.000 0.000 0.860 322 Q CB -0.218 28.520 28.738 0.000 0.000 1.145 322 Q HN 1.299 nan 8.270 nan 0.000 0.515 323 G N 2.702 111.502 108.800 -0.001 0.000 2.588 323 G HA2 -0.370 3.590 3.960 0.000 0.000 0.273 323 G HA3 -0.370 3.590 3.960 0.000 0.000 0.273 323 G C 0.593 175.491 174.900 -0.003 0.000 1.211 323 G CA 0.239 45.338 45.100 -0.002 0.000 0.958 323 G HN 0.543 nan 8.290 nan 0.000 0.543 324 N N 0.568 119.266 118.700 -0.005 0.000 2.395 324 N HA 0.183 4.923 4.740 0.000 0.000 0.175 324 N C 1.338 176.843 175.510 -0.009 0.000 1.029 324 N CA 0.512 53.558 53.050 -0.007 0.000 0.897 324 N CB -0.105 38.378 38.487 -0.007 0.000 0.991 324 N HN 0.556 nan 8.380 nan 0.000 0.441 325 M N 0.921 120.517 119.600 -0.007 0.000 2.245 325 M HA 0.132 4.612 4.480 0.000 0.000 0.344 325 M C 0.079 176.374 176.300 -0.008 0.000 1.170 325 M CA 0.287 55.582 55.300 -0.008 0.000 1.135 325 M CB 1.093 33.689 32.600 -0.005 0.000 1.574 325 M HN -0.117 nan 8.290 nan 0.000 0.452 326 I N 2.278 122.841 120.570 -0.011 0.000 2.379 326 I HA 0.040 4.210 4.170 0.000 0.000 0.290 326 I C 0.913 177.026 176.117 -0.007 0.000 1.063 326 I CA 0.038 61.331 61.300 -0.011 0.000 1.351 326 I CB 0.975 38.965 38.000 -0.017 0.000 1.410 326 I HN 0.841 nan 8.210 nan 0.000 0.505 327 S N 3.498 119.195 115.700 -0.004 0.000 2.524 327 S HA 0.386 4.856 4.470 0.000 0.000 0.215 327 S C 0.535 175.136 174.600 0.002 0.000 0.986 327 S CA -0.102 58.098 58.200 -0.000 0.000 0.911 327 S CB 0.598 63.799 63.200 0.002 0.000 0.805 327 S HN 0.763 nan 8.310 nan 0.000 0.501 328 G N 0.275 109.075 108.800 -0.001 0.000 2.667 328 G HA2 0.571 4.531 3.960 0.000 0.000 0.294 328 G HA3 0.571 4.531 3.960 0.000 0.000 0.294 328 G C -0.488 174.409 174.900 -0.005 0.000 1.467 328 G CA -0.985 44.116 45.100 0.001 0.000 0.852 328 G HN 0.101 nan 8.290 nan 0.000 0.521 329 R N -0.404 120.093 120.500 -0.006 0.000 2.541 329 R HA 0.178 4.518 4.340 0.000 0.000 0.332 329 R C -0.222 176.073 176.300 -0.009 0.000 0.951 329 R CA 0.229 56.319 56.100 -0.016 0.000 1.136 329 R CB 1.084 31.369 30.300 -0.025 0.000 1.449 329 R HN 0.527 nan 8.270 nan 0.000 0.531 330 D N 0.041 120.444 120.400 0.004 0.000 2.788 330 D HA 0.082 4.722 4.640 0.000 0.000 0.289 330 D C -0.364 175.948 176.300 0.021 0.000 1.340 330 D CA -0.315 53.693 54.000 0.014 0.000 0.831 330 D CB 0.544 41.356 40.800 0.020 0.000 1.103 330 D HN -0.230 nan 8.370 nan 0.000 0.476 331 V N 1.262 121.186 119.914 0.017 0.000 2.372 331 V HA 0.207 4.327 4.120 0.000 0.000 0.261 331 V C 0.759 176.857 176.094 0.008 0.000 1.055 331 V CA -0.537 61.778 62.300 0.025 0.000 0.930 331 V CB 0.384 32.222 31.823 0.025 0.000 1.031 331 V HN 0.168 nan 8.190 nan 0.000 0.479 332 R N 4.238 124.740 120.500 0.003 0.000 2.298 332 R HA 0.316 4.656 4.340 0.000 0.000 0.310 332 R C 0.436 176.662 176.300 -0.123 0.000 1.068 332 R CA -0.177 55.856 56.100 -0.112 0.000 0.957 332 R CB 1.178 31.363 30.300 -0.192 0.000 1.003 332 R HN 0.623 nan 8.270 nan 0.000 0.454 333 K N 0.888 121.192 120.400 -0.159 0.000 2.450 333 K HA 0.169 4.489 4.320 0.000 0.000 0.206 333 K C -0.194 176.353 176.600 -0.088 0.000 1.148 333 K CA 0.126 56.383 56.287 -0.050 0.000 1.014 333 K CB 1.270 33.771 32.500 0.002 0.000 0.966 333 K HN 0.204 nan 8.250 nan 0.000 0.566 334 V N 1.995 121.759 119.914 -0.249 0.000 2.417 334 V HA 0.362 4.482 4.120 0.000 0.000 0.291 334 V C -1.109 174.785 176.094 -0.334 0.000 1.024 334 V CA -0.689 61.523 62.300 -0.147 0.000 0.861 334 V CB 0.729 32.518 31.823 -0.057 0.000 0.985 334 V HN 0.057 nan 8.190 nan 0.000 0.436 335 Y N 3.471 123.829 120.300 0.096 0.000 2.545 335 Y HA 0.584 5.134 4.550 0.000 0.000 0.348 335 Y C 0.234 176.192 175.900 0.098 0.000 1.002 335 Y CA -0.952 57.201 58.100 0.089 0.000 1.039 335 Y CB 1.935 40.448 38.460 0.089 0.000 1.271 335 Y HN 0.411 nan 8.280 nan 0.000 0.467 336 I N 2.038 122.758 120.570 0.251 0.000 2.416 336 I HA 0.082 4.252 4.170 0.000 0.000 0.288 336 I C 0.845 177.057 176.117 0.159 0.000 1.051 336 I CA 0.137 61.540 61.300 0.172 0.000 1.375 336 I CB 1.354 39.420 38.000 0.110 0.000 1.407 336 I HN 0.861 nan 8.210 nan 0.000 0.516 337 T N -0.037 114.610 114.554 0.156 0.000 3.014 337 T HA 0.125 4.475 4.350 0.000 0.000 0.250 337 T C 0.106 174.825 174.700 0.031 0.000 1.060 337 T CA -0.064 62.104 62.100 0.113 0.000 1.040 337 T CB 0.088 69.091 68.868 0.224 0.000 0.971 337 T HN 0.752 nan 8.240 nan 0.000 0.497 338 D N 0.024 120.454 120.400 0.049 0.000 2.738 338 D HA 0.154 4.794 4.640 0.000 0.000 0.308 338 D C -0.691 175.608 176.300 -0.001 0.000 1.311 338 D CA -0.502 53.509 54.000 0.018 0.000 0.799 338 D CB 0.556 41.369 40.800 0.020 0.000 1.332 338 D HN -0.122 nan 8.370 nan 0.000 0.441 339 D N -0.866 119.500 120.400 -0.057 0.000 2.149 339 D HA -0.096 4.544 4.640 0.000 0.000 0.198 339 D C 0.531 176.570 176.300 -0.435 0.000 0.990 339 D CA 1.628 55.468 54.000 -0.267 0.000 0.839 339 D CB -0.277 40.314 40.800 -0.349 0.000 0.948 339 D HN 0.387 nan 8.370 nan 0.000 0.460 340 Y N -0.410 119.949 120.300 0.098 0.000 2.584 340 Y HA 0.284 4.834 4.550 0.000 0.000 0.254 340 Y C 0.357 176.375 175.900 0.196 0.000 1.177 340 Y CA -0.333 57.851 58.100 0.141 0.000 1.216 340 Y CB 0.499 39.065 38.460 0.176 0.000 1.172 340 Y HN -0.122 nan 8.280 nan 0.000 0.529 341 T N -1.855 112.856 114.554 0.262 0.000 2.883 341 T HA 0.914 5.264 4.350 0.000 0.000 0.301 341 T C -0.820 174.020 174.700 0.232 0.000 1.158 341 T CA -0.805 61.468 62.100 0.288 0.000 1.007 341 T CB 2.222 71.291 68.868 0.335 0.000 1.186 341 T HN 0.056 nan 8.240 nan 0.000 0.499 342 A N 1.185 124.155 122.820 0.249 0.000 2.594 342 A HA 0.914 5.234 4.320 0.000 0.000 0.295 342 A C -0.207 177.516 177.584 0.231 0.000 1.071 342 A CA -0.590 51.582 52.037 0.225 0.000 0.685 342 A CB 1.542 20.651 19.000 0.180 0.000 1.285 342 A HN 1.707 nan 8.150 nan 0.000 0.405 343 T N -0.923 113.774 114.554 0.238 0.000 2.876 343 T HA 0.780 5.130 4.350 0.000 0.000 0.289 343 T C -0.017 174.805 174.700 0.203 0.000 1.014 343 T CA -0.012 62.221 62.100 0.221 0.000 0.986 343 T CB 1.682 70.705 68.868 0.260 0.000 1.021 343 T HN 1.781 nan 8.240 nan 0.000 0.458 344 G N 1.900 110.789 108.800 0.148 0.000 2.495 344 G HA2 0.671 4.631 3.960 0.000 0.000 0.318 344 G HA3 0.671 4.631 3.960 0.000 0.000 0.318 344 G C -1.373 173.567 174.900 0.067 0.000 1.257 344 G CA -0.859 44.306 45.100 0.108 0.000 0.962 344 G HN 0.743 nan 8.290 nan 0.000 0.483 345 I N 1.014 121.613 120.570 0.048 0.000 2.498 345 I HA 0.467 4.638 4.170 0.000 0.000 0.290 345 I C 0.625 176.740 176.117 -0.004 0.000 1.032 345 I CA -0.828 60.456 61.300 -0.027 0.000 1.073 345 I CB 2.344 40.291 38.000 -0.088 0.000 1.251 345 I HN 0.572 nan 8.210 nan 0.000 0.426 346 A N 4.819 127.630 122.820 -0.015 0.000 3.063 346 A HA 0.720 5.040 4.320 0.000 0.000 0.263 346 A C 0.550 178.130 177.584 -0.007 0.000 1.736 346 A CA 0.336 52.373 52.037 -0.000 0.000 1.408 346 A CB -1.227 17.776 19.000 0.005 0.000 1.108 346 A HN 0.875 nan 8.150 nan 0.000 0.621 347 G N -0.587 108.213 108.800 -0.001 0.000 3.021 347 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 347 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 347 G C 0.137 175.048 174.900 0.017 0.000 1.291 347 G CA 0.226 45.325 45.100 -0.002 0.000 0.834 347 G HN 0.712 nan 8.290 nan 0.000 0.564 348 T N -1.817 112.747 114.554 0.017 0.000 2.795 348 T HA 0.407 4.757 4.350 0.000 0.000 0.314 348 T C 1.888 176.619 174.700 0.052 0.000 1.069 348 T CA 1.010 63.127 62.100 0.028 0.000 1.071 348 T CB 0.986 69.867 68.868 0.022 0.000 0.988 348 T HN 1.408 nan 8.240 nan 0.000 0.543 349 A N 1.934 124.789 122.820 0.057 0.000 1.892 349 A HA 0.087 4.407 4.320 0.000 0.000 0.218 349 A C 2.739 180.386 177.584 0.104 0.000 1.188 349 A CA 2.286 54.376 52.037 0.089 0.000 0.631 349 A CB -1.625 17.421 19.000 0.076 0.000 0.822 349 A HN 1.349 nan 8.150 nan 0.000 0.447 350 A N -0.737 122.123 122.820 0.067 0.000 1.898 350 A HA 0.033 4.353 4.320 0.000 0.000 0.216 350 A C 2.239 179.859 177.584 0.060 0.000 1.181 350 A CA 1.736 53.805 52.037 0.053 0.000 0.620 350 A CB -0.962 18.059 19.000 0.034 0.000 0.819 350 A HN 0.420 nan 8.150 nan 0.000 0.442 351 V N 0.017 119.966 119.914 0.058 0.000 2.287 351 V HA -0.277 3.843 4.120 0.000 0.000 0.248 351 V C 3.064 179.221 176.094 0.105 0.000 1.053 351 V CA 2.026 64.361 62.300 0.059 0.000 1.027 351 V CB -1.340 30.494 31.823 0.018 0.000 0.646 351 V HN 0.617 nan 8.190 nan 0.000 0.447 352 A N 0.207 123.104 122.820 0.129 0.000 1.902 352 A HA -0.155 4.165 4.320 0.000 0.000 0.217 352 A C 2.345 180.076 177.584 0.246 0.000 1.181 352 A CA 2.365 54.534 52.037 0.220 0.000 0.623 352 A CB -0.683 18.478 19.000 0.268 0.000 0.818 352 A HN 0.426 nan 8.150 nan 0.000 0.443 353 V N -0.638 119.345 119.914 0.115 0.000 2.283 353 V HA -0.164 3.956 4.120 0.000 0.000 0.243 353 V C 2.317 178.341 176.094 -0.117 0.000 1.039 353 V CA 1.752 63.909 62.300 -0.238 0.000 1.016 353 V CB -1.115 30.572 31.823 -0.228 0.000 0.650 353 V HN 0.422 nan 8.190 nan 0.000 0.449 354 E N -0.094 120.099 120.200 -0.012 0.000 2.160 354 E HA -0.212 4.138 4.350 0.000 0.000 0.195 354 E C 1.899 178.525 176.600 0.043 0.000 0.991 354 E CA 1.613 58.015 56.400 0.004 0.000 0.810 354 E CB -0.375 29.343 29.700 0.029 0.000 0.742 354 E HN 0.706 nan 8.360 nan 0.000 0.466 355 F N 1.051 120.977 119.950 -0.041 0.000 2.074 355 F HA -0.094 4.433 4.527 0.000 0.000 0.293 355 F C 2.338 178.138 175.800 -0.000 0.000 1.116 355 F CA 1.464 59.446 58.000 -0.030 0.000 1.212 355 F CB -0.342 38.635 39.000 -0.039 0.000 0.998 355 F HN -0.005 nan 8.300 nan 0.000 0.471 356 A N 0.764 123.642 122.820 0.096 0.000 1.892 356 A HA -0.304 4.016 4.320 0.000 0.000 0.218 356 A C 2.304 179.847 177.584 -0.067 0.000 1.188 356 A CA 2.176 54.233 52.037 0.034 0.000 0.631 356 A CB -1.092 17.969 19.000 0.101 0.000 0.822 356 A HN 0.515 nan 8.150 nan 0.000 0.447 357 R N -1.069 119.357 120.500 -0.124 0.000 2.094 357 R HA -0.186 4.154 4.340 0.000 0.000 0.239 357 R C 2.078 178.312 176.300 -0.110 0.000 1.137 357 R CA 1.916 57.944 56.100 -0.120 0.000 0.943 357 R CB -0.464 29.762 30.300 -0.123 0.000 0.850 357 R HN 0.443 nan 8.270 nan 0.000 0.433 358 L N -0.060 121.081 121.223 -0.137 0.000 2.017 358 L HA -0.195 4.145 4.340 0.000 0.000 0.208 358 L C 2.017 178.799 176.870 -0.146 0.000 1.073 358 L CA 1.804 56.555 54.840 -0.149 0.000 0.745 358 L CB -1.022 40.929 42.059 -0.180 0.000 0.894 358 L HN 0.259 nan 8.230 nan 0.000 0.432 359 Y N 0.219 120.299 120.300 -0.367 0.000 2.181 359 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 359 Y C 2.378 178.175 175.900 -0.172 0.000 1.146 359 Y CA 1.502 59.407 58.100 -0.325 0.000 1.164 359 Y CB -0.692 37.520 38.460 -0.412 0.000 0.982 359 Y HN 0.251 nan 8.280 nan 0.000 0.515 360 A N -0.889 121.841 122.820 -0.151 0.000 1.898 360 A HA -0.119 4.201 4.320 0.000 0.000 0.216 360 A C 2.411 179.902 177.584 -0.156 0.000 1.181 360 A CA 1.814 53.747 52.037 -0.174 0.000 0.620 360 A CB -1.272 17.685 19.000 -0.072 0.000 0.819 360 A HN 0.301 nan 8.150 nan 0.000 0.442 361 V N 0.142 119.985 119.914 -0.119 0.000 2.295 361 V HA -0.270 3.850 4.120 0.000 0.000 0.246 361 V C 2.522 178.573 176.094 -0.071 0.000 1.049 361 V CA 2.249 64.501 62.300 -0.080 0.000 1.024 361 V CB -0.727 31.047 31.823 -0.083 0.000 0.648 361 V HN 0.593 nan 8.190 nan 0.000 0.447 362 E N -0.124 119.999 120.200 -0.127 0.000 2.049 362 E HA -0.239 4.111 4.350 0.000 0.000 0.198 362 E C 2.268 178.830 176.600 -0.065 0.000 1.007 362 E CA 1.722 58.064 56.400 -0.096 0.000 0.809 362 E CB -0.260 29.366 29.700 -0.123 0.000 0.749 362 E HN 0.508 nan 8.360 nan 0.000 0.450 363 L N 0.443 121.523 121.223 -0.239 0.000 1.990 363 L HA -0.254 4.086 4.340 0.000 0.000 0.213 363 L C 2.753 179.611 176.870 -0.021 0.000 1.072 363 L CA 1.811 56.529 54.840 -0.203 0.000 0.755 363 L CB -0.584 41.258 42.059 -0.362 0.000 0.889 363 L HN 0.224 nan 8.230 nan 0.000 0.432 364 E N -0.582 119.603 120.200 -0.025 0.000 2.051 364 E HA -0.299 4.051 4.350 0.000 0.000 0.192 364 E C 2.268 178.904 176.600 0.061 0.000 0.991 364 E CA 1.239 57.650 56.400 0.018 0.000 0.799 364 E CB -0.258 29.442 29.700 -0.000 0.000 0.748 364 E HN 0.439 nan 8.360 nan 0.000 0.449 365 H N -0.681 118.377 119.070 -0.019 0.000 2.325 365 H HA -0.270 4.286 4.556 0.000 0.000 0.293 365 H C 2.026 177.362 175.328 0.013 0.000 1.106 365 H CA 2.264 58.306 56.048 -0.010 0.000 1.247 365 H CB -0.403 29.351 29.762 -0.013 0.000 1.359 365 H HN 0.432 nan 8.280 nan 0.000 0.488 366 Y N 1.300 121.589 120.300 -0.019 0.000 2.181 366 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 366 Y C 2.812 178.654 175.900 -0.097 0.000 1.146 366 Y CA 2.003 60.060 58.100 -0.072 0.000 1.164 366 Y CB -0.276 38.165 38.460 -0.031 0.000 0.982 366 Y HN 0.324 nan 8.280 nan 0.000 0.515 367 E N 0.245 120.490 120.200 0.075 0.000 2.072 367 E HA -0.213 4.137 4.350 0.000 0.000 0.191 367 E C 2.030 178.560 176.600 -0.116 0.000 0.985 367 E CA 1.274 57.679 56.400 0.009 0.000 0.801 367 E CB -0.040 29.701 29.700 0.069 0.000 0.750 367 E HN 0.496 nan 8.360 nan 0.000 0.452 368 K N 0.198 120.522 120.400 -0.127 0.000 2.097 368 K HA -0.110 4.210 4.320 0.000 0.000 0.206 368 K C 2.276 178.751 176.600 -0.209 0.000 1.049 368 K CA 1.001 57.202 56.287 -0.142 0.000 0.933 368 K CB -0.060 32.366 32.500 -0.123 0.000 0.717 368 K HN 0.228 nan 8.250 nan 0.000 0.442 369 L N 0.780 121.811 121.223 -0.320 0.000 2.109 369 L HA -0.138 4.202 4.340 0.000 0.000 0.207 369 L C 1.756 178.438 176.870 -0.313 0.000 1.086 369 L CA 1.058 55.698 54.840 -0.333 0.000 0.760 369 L CB -0.056 41.748 42.059 -0.425 0.000 0.910 369 L HN 0.150 nan 8.230 nan 0.000 0.437 370 E N -0.958 118.990 120.200 -0.419 0.000 2.498 370 E HA 0.142 4.492 4.350 0.000 0.000 0.203 370 E C 1.495 177.975 176.600 -0.200 0.000 1.013 370 E CA 0.745 56.922 56.400 -0.371 0.000 0.927 370 E CB 1.048 30.347 29.700 -0.668 0.000 1.012 370 E HN 0.420 nan 8.360 nan 0.000 0.482 371 G N 1.242 109.951 108.800 -0.152 0.000 2.284 371 G HA2 -0.316 3.644 3.960 0.000 0.000 0.247 371 G HA3 -0.316 3.644 3.960 0.000 0.000 0.247 371 G C 0.572 175.462 174.900 -0.016 0.000 1.012 371 G CA 0.599 45.658 45.100 -0.068 0.000 0.618 371 G HN 0.329 nan 8.290 nan 0.000 0.521 372 V N -2.738 117.180 119.914 0.005 0.000 3.074 372 V HA 0.927 5.047 4.120 0.000 0.000 0.314 372 V C -2.684 173.521 176.094 0.185 0.000 1.117 372 V CA -2.572 59.783 62.300 0.092 0.000 1.014 372 V CB 2.003 33.896 31.823 0.117 0.000 1.057 372 V HN 0.082 nan 8.190 nan 0.000 0.438 373 P HA 0.432 nan 4.420 nan 0.000 0.276 373 P C -0.373 176.994 177.300 0.112 0.000 1.244 373 P CA -0.511 62.691 63.100 0.169 0.000 0.801 373 P CB 0.491 32.247 31.700 0.095 0.000 1.006 374 L N 0.787 121.950 121.223 -0.100 0.000 2.483 374 L HA 0.115 4.455 4.340 0.000 0.000 0.275 374 L C 1.439 178.202 176.870 -0.178 0.000 1.220 374 L CA 0.022 54.676 54.840 -0.310 0.000 0.833 374 L CB -0.226 41.532 42.059 -0.502 0.000 1.102 374 L HN 0.500 nan 8.230 nan 0.000 0.490 375 T N -1.320 113.136 114.554 -0.163 0.000 2.795 375 T HA -0.051 4.299 4.350 0.000 0.000 0.314 375 T C 0.923 175.565 174.700 -0.097 0.000 1.069 375 T CA -0.151 61.862 62.100 -0.144 0.000 1.071 375 T CB 0.383 69.208 68.868 -0.071 0.000 0.988 375 T HN 0.435 nan 8.240 nan 0.000 0.543 376 F N 1.759 121.602 119.950 -0.177 0.000 2.095 376 F HA 0.023 4.550 4.527 0.000 0.000 0.298 376 F C 2.677 178.397 175.800 -0.134 0.000 1.104 376 F CA 1.781 59.704 58.000 -0.129 0.000 1.232 376 F CB -1.137 37.798 39.000 -0.109 0.000 0.987 376 F HN 0.789 nan 8.300 nan 0.000 0.475 377 A N 0.337 123.106 122.820 -0.085 0.000 1.903 377 A HA -0.203 4.117 4.320 0.000 0.000 0.219 377 A C 2.545 179.949 177.584 -0.299 0.000 1.191 377 A CA 2.086 53.995 52.037 -0.214 0.000 0.638 377 A CB -1.872 17.061 19.000 -0.111 0.000 0.823 377 A HN 0.527 nan 8.150 nan 0.000 0.451 378 G N -0.472 108.183 108.800 -0.242 0.000 2.476 378 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 378 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 378 G C 1.671 176.395 174.900 -0.293 0.000 1.164 378 G CA 1.234 46.174 45.100 -0.266 0.000 0.768 378 G HN 0.615 nan 8.290 nan 0.000 0.560 379 K N -0.068 120.136 120.400 -0.327 0.000 2.032 379 K HA -0.003 4.317 4.320 0.000 0.000 0.209 379 K C 2.459 178.925 176.600 -0.224 0.000 1.048 379 K CA 1.142 57.270 56.287 -0.265 0.000 0.927 379 K CB -0.277 32.032 32.500 -0.318 0.000 0.712 379 K HN 0.338 nan 8.250 nan 0.000 0.441 380 I N 1.340 121.634 120.570 -0.461 0.000 2.226 380 I HA -0.293 3.877 4.170 0.000 0.000 0.245 380 I C 2.283 178.193 176.117 -0.345 0.000 1.100 380 I CA 0.940 61.978 61.300 -0.436 0.000 1.374 380 I CB -0.380 37.210 38.000 -0.682 0.000 1.057 380 I HN 0.227 nan 8.210 nan 0.000 0.413 381 N N 1.240 119.726 118.700 -0.358 0.000 2.013 381 N HA -0.202 4.538 4.740 0.000 0.000 0.195 381 N C 1.933 177.382 175.510 -0.102 0.000 1.051 381 N CA 1.594 54.496 53.050 -0.247 0.000 0.851 381 N CB -0.078 38.288 38.487 -0.202 0.000 1.044 381 N HN 0.049 nan 8.380 nan 0.000 0.422 382 R N 0.692 121.148 120.500 -0.072 0.000 2.117 382 R HA -0.109 4.231 4.340 0.000 0.000 0.243 382 R C 2.206 178.550 176.300 0.074 0.000 1.143 382 R CA 0.545 56.649 56.100 0.008 0.000 0.968 382 R CB -1.414 28.889 30.300 0.004 0.000 0.863 382 R HN 0.408 nan 8.270 nan 0.000 0.444 383 L N 0.343 121.622 121.223 0.094 0.000 1.989 383 L HA -0.177 4.163 4.340 0.000 0.000 0.211 383 L C 2.288 179.156 176.870 -0.003 0.000 1.071 383 L CA 1.819 56.623 54.840 -0.059 0.000 0.749 383 L CB -0.557 41.397 42.059 -0.176 0.000 0.890 383 L HN 0.205 nan 8.230 nan 0.000 0.431 384 A N 0.064 122.965 122.820 0.136 0.000 1.902 384 A HA -0.235 4.085 4.320 0.000 0.000 0.217 384 A C 2.094 179.768 177.584 0.150 0.000 1.181 384 A CA 1.742 53.959 52.037 0.301 0.000 0.623 384 A CB -0.716 18.474 19.000 0.318 0.000 0.818 384 A HN 0.475 nan 8.150 nan 0.000 0.443 385 I N -0.941 119.679 120.570 0.084 0.000 2.163 385 I HA -0.339 3.831 4.170 0.000 0.000 0.243 385 I C 2.743 178.887 176.117 0.046 0.000 1.085 385 I CA 2.125 63.461 61.300 0.060 0.000 1.347 385 I CB -0.259 37.762 38.000 0.035 0.000 1.044 385 I HN 0.523 nan 8.210 nan 0.000 0.408 386 M N 0.290 119.908 119.600 0.031 0.000 2.108 386 M HA -0.202 4.278 4.480 0.000 0.000 0.261 386 M C 2.248 178.587 176.300 0.066 0.000 1.066 386 M CA 1.833 57.150 55.300 0.028 0.000 1.107 386 M CB -0.016 32.572 32.600 -0.020 0.000 1.356 386 M HN 0.026 nan 8.290 nan 0.000 0.406 387 V N 0.644 120.572 119.914 0.025 0.000 2.307 387 V HA -0.262 3.858 4.120 0.000 0.000 0.245 387 V C 2.371 178.465 176.094 -0.000 0.000 1.045 387 V CA 2.048 64.320 62.300 -0.047 0.000 1.024 387 V CB -0.795 30.842 31.823 -0.310 0.000 0.651 387 V HN 0.503 nan 8.190 nan 0.000 0.449 388 R N 0.043 120.571 120.500 0.046 0.000 2.127 388 R HA -0.123 4.217 4.340 0.000 0.000 0.238 388 R C 2.417 178.740 176.300 0.039 0.000 1.134 388 R CA 1.360 57.495 56.100 0.058 0.000 0.975 388 R CB -0.788 29.562 30.300 0.085 0.000 0.865 388 R HN 0.612 nan 8.270 nan 0.000 0.447 389 G N 0.975 109.798 108.800 0.038 0.000 2.422 389 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 389 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 389 G C 1.181 176.097 174.900 0.027 0.000 1.146 389 G CA 0.685 45.804 45.100 0.031 0.000 0.769 389 G HN 0.266 nan 8.290 nan 0.000 0.547 390 N N -0.061 118.658 118.700 0.030 0.000 2.424 390 N HA 0.119 4.859 4.740 0.000 0.000 0.178 390 N C 1.977 177.490 175.510 0.006 0.000 1.060 390 N CA 0.187 53.251 53.050 0.024 0.000 0.901 390 N CB 0.117 38.628 38.487 0.040 0.000 0.979 390 N HN 0.279 nan 8.380 nan 0.000 0.451 391 L N 0.099 121.324 121.223 0.004 0.000 2.446 391 L HA 0.219 4.559 4.340 0.000 0.000 0.219 391 L C 0.738 177.612 176.870 0.008 0.000 1.116 391 L CA -0.010 54.831 54.840 0.001 0.000 0.844 391 L CB -0.012 42.050 42.059 0.004 0.000 0.970 391 L HN -0.024 nan 8.230 nan 0.000 0.457 392 A N 0.770 123.598 122.820 0.013 0.000 3.091 392 A HA 0.652 4.972 4.320 0.000 0.000 0.264 392 A C 0.306 177.896 177.584 0.010 0.000 1.673 392 A CA 0.486 52.531 52.037 0.012 0.000 1.362 392 A CB -0.603 18.407 19.000 0.016 0.000 1.137 392 A HN 0.291 nan 8.150 nan 0.000 0.617 400 A N 1.608 124.362 122.820 -0.111 0.000 2.444 400 A HA 0.669 4.989 4.320 0.000 0.000 0.332 400 A C -0.660 176.783 177.584 -0.235 0.000 1.430 400 A CA -0.181 51.761 52.037 -0.160 0.000 0.975 400 A CB 0.195 19.081 19.000 -0.190 0.000 1.147 400 A HN 0.057 nan 8.150 nan 0.000 0.524 401 L N 4.375 125.504 121.223 -0.157 0.000 2.257 401 L HA 0.455 4.795 4.340 0.000 0.000 0.290 401 L C -2.226 174.567 176.870 -0.128 0.000 1.044 401 L CA -2.049 52.708 54.840 -0.138 0.000 0.810 401 L CB 0.645 42.695 42.059 -0.015 0.000 1.193 401 L HN 0.383 nan 8.230 nan 0.000 0.425 402 P HA 0.370 nan 4.420 nan 0.000 0.276 402 P C -0.823 176.541 177.300 0.106 0.000 1.252 402 P CA -0.605 62.406 63.100 -0.149 0.000 0.802 402 P CB 1.295 32.790 31.700 -0.341 0.000 1.035 403 L N 1.933 123.226 121.223 0.117 0.000 2.406 403 L HA 0.497 4.837 4.340 0.000 0.000 0.272 403 L C -1.254 175.724 176.870 0.180 0.000 0.980 403 L CA -1.055 53.885 54.840 0.166 0.000 0.831 403 L CB 1.623 43.754 42.059 0.119 0.000 1.253 403 L HN 0.265 nan 8.230 nan 0.000 0.406 404 L N 4.837 126.191 121.223 0.219 0.000 2.313 404 L HA 0.810 5.150 4.340 0.000 0.000 0.283 404 L C -0.510 176.503 176.870 0.239 0.000 1.013 404 L CA 0.038 55.011 54.840 0.222 0.000 0.816 404 L CB 1.645 43.839 42.059 0.224 0.000 1.236 404 L HN 0.639 nan 8.230 nan 0.000 0.419 405 A N 3.364 126.327 122.820 0.239 0.000 2.342 405 A HA 0.958 5.278 4.320 0.000 0.000 0.323 405 A C -0.234 177.525 177.584 0.291 0.000 1.125 405 A CA 0.119 52.295 52.037 0.231 0.000 0.785 405 A CB 1.309 20.421 19.000 0.185 0.000 1.221 405 A HN 0.975 nan 8.150 nan 0.000 0.463 406 G N -0.632 108.333 108.800 0.276 0.000 2.684 406 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 406 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 406 G C -2.112 172.851 174.900 0.105 0.000 1.425 406 G CA -0.402 44.888 45.100 0.317 0.000 0.822 406 G HN 0.857 nan 8.290 nan 0.000 0.482 407 Y N 0.736 121.044 120.300 0.013 0.000 2.361 407 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 407 Y C -1.074 174.691 175.900 -0.225 0.000 0.965 407 Y CA -0.843 57.191 58.100 -0.109 0.000 1.091 407 Y CB 2.325 40.820 38.460 0.059 0.000 1.182 407 Y HN 0.467 nan 8.280 nan 0.000 0.450 408 D N 6.666 126.695 120.400 -0.618 0.000 2.428 408 D HA 0.148 4.788 4.640 0.000 0.000 0.221 408 D C 1.236 177.322 176.300 -0.357 0.000 1.123 408 D CA -0.218 53.514 54.000 -0.447 0.000 0.869 408 D CB 0.500 41.000 40.800 -0.500 0.000 1.032 408 D HN 0.651 nan 8.370 nan 0.000 0.506 409 I N 1.273 121.735 120.570 -0.180 0.000 2.394 409 I HA -0.174 3.996 4.170 0.000 0.000 0.251 409 I C 0.911 177.085 176.117 0.096 0.000 1.136 409 I CA 0.838 62.114 61.300 -0.040 0.000 1.425 409 I CB -0.540 37.391 38.000 -0.116 0.000 1.079 409 I HN 0.267 nan 8.210 nan 0.000 0.425 410 H N 2.070 121.075 119.070 -0.108 0.000 2.563 410 H HA 0.368 4.924 4.556 0.000 0.000 0.272 410 H C 1.066 176.341 175.328 -0.089 0.000 1.005 410 H CA -0.206 55.799 56.048 -0.071 0.000 1.171 410 H CB -0.622 29.117 29.762 -0.038 0.000 1.351 410 H HN 0.452 nan 8.280 nan 0.000 0.602 411 A N 0.516 123.317 122.820 -0.032 0.000 2.440 411 A HA 0.245 4.565 4.320 0.000 0.000 0.251 411 A C 1.616 179.157 177.584 -0.072 0.000 1.089 411 A CA 0.257 52.238 52.037 -0.094 0.000 0.779 411 A CB 0.356 19.228 19.000 -0.214 0.000 1.022 411 A HN 0.463 nan 8.150 nan 0.000 0.492 412 S N 1.436 117.103 115.700 -0.055 0.000 2.359 412 S HA -0.144 4.326 4.470 0.000 0.000 0.224 412 S C 0.619 175.192 174.600 -0.044 0.000 1.035 412 S CA 1.443 59.618 58.200 -0.042 0.000 1.018 412 S CB -0.356 62.825 63.200 -0.032 0.000 0.876 412 S HN 0.798 nan 8.310 nan 0.000 0.448 413 D N 2.484 122.848 120.400 -0.060 0.000 2.373 413 D HA 0.416 5.056 4.640 0.000 0.000 0.227 413 D C -2.199 174.054 176.300 -0.079 0.000 1.091 413 D CA -2.720 51.248 54.000 -0.053 0.000 0.840 413 D CB 1.624 42.397 40.800 -0.046 0.000 1.060 413 D HN -0.029 nan 8.370 nan 0.000 0.502 414 P HA -0.077 nan 4.420 nan 0.000 0.226 414 P C 1.204 178.508 177.300 0.006 0.000 1.153 414 P CA 0.602 63.698 63.100 -0.007 0.000 0.777 414 P CB 0.408 32.158 31.700 0.083 0.000 0.794 415 Q N -0.148 119.647 119.800 -0.007 0.000 2.079 415 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 415 Q C 1.276 177.249 176.000 -0.046 0.000 0.974 415 Q CA 1.639 57.444 55.803 0.002 0.000 0.840 415 Q CB -0.620 28.123 28.738 0.007 0.000 0.898 415 Q HN 0.335 nan 8.270 nan 0.000 0.430 416 S N -1.070 114.579 115.700 -0.086 0.000 2.449 416 S HA 0.574 5.044 4.470 0.000 0.000 0.237 416 S C 0.715 175.184 174.600 -0.219 0.000 1.214 416 S CA 0.027 58.157 58.200 -0.117 0.000 1.226 416 S CB 0.834 63.989 63.200 -0.075 0.000 0.904 416 S HN 0.231 nan 8.310 nan 0.000 0.490 417 A N 0.842 123.450 122.820 -0.353 0.000 2.275 417 A HA 0.610 4.930 4.320 0.000 0.000 0.212 417 A C 1.266 178.443 177.584 -0.679 0.000 1.201 417 A CA 0.052 51.705 52.037 -0.640 0.000 0.843 417 A CB -0.532 17.799 19.000 -1.114 0.000 0.873 417 A HN 0.714 nan 8.150 nan 0.000 0.492 418 G N 0.199 108.767 108.800 -0.387 0.000 2.491 418 G HA2 0.450 4.410 3.960 0.000 0.000 0.242 418 G HA3 0.450 4.410 3.960 0.000 0.000 0.242 418 G C -0.148 174.604 174.900 -0.245 0.000 1.266 418 G CA -0.307 44.651 45.100 -0.237 0.000 0.844 418 G HN 0.255 nan 8.290 nan 0.000 0.571 419 R N 0.940 121.317 120.500 -0.205 0.000 2.621 419 R HA 0.459 4.799 4.340 0.000 0.000 0.284 419 R C -1.008 175.316 176.300 0.041 0.000 0.998 419 R CA -0.695 55.304 56.100 -0.169 0.000 0.895 419 R CB 2.255 32.231 30.300 -0.540 0.000 1.195 419 R HN 0.469 nan 8.270 nan 0.000 0.450 420 I N 2.218 122.838 120.570 0.083 0.000 2.499 420 I HA 0.427 4.597 4.170 0.000 0.000 0.288 420 I C -0.605 175.597 176.117 0.142 0.000 1.048 420 I CA -1.103 60.272 61.300 0.125 0.000 1.062 420 I CB 2.481 40.527 38.000 0.076 0.000 1.238 420 I HN 0.097 nan 8.210 nan 0.000 0.426 421 V N 4.707 124.725 119.914 0.173 0.000 2.588 421 V HA 0.541 4.661 4.120 0.000 0.000 0.304 421 V C -0.098 176.060 176.094 0.108 0.000 1.042 421 V CA -0.430 61.947 62.300 0.129 0.000 0.877 421 V CB 2.065 33.973 31.823 0.142 0.000 0.996 421 V HN 0.899 nan 8.190 nan 0.000 0.425 422 S N 3.616 119.322 115.700 0.010 0.000 2.677 422 S HA 0.895 5.365 4.470 0.000 0.000 0.304 422 S C -1.198 173.349 174.600 -0.088 0.000 1.108 422 S CA -0.681 57.568 58.200 0.081 0.000 0.944 422 S CB 2.065 65.301 63.200 0.059 0.000 1.127 422 S HN 0.281 nan 8.310 nan 0.000 0.511 423 F N 1.232 121.203 119.950 0.034 0.000 2.532 423 F HA 0.463 4.990 4.527 0.000 0.000 0.321 423 F C 0.212 176.009 175.800 -0.004 0.000 1.089 423 F CA -0.816 57.202 58.000 0.030 0.000 0.926 423 F CB 1.624 40.638 39.000 0.023 0.000 1.168 423 F HN 0.774 nan 8.300 nan 0.000 0.459 424 D N 1.158 121.626 120.400 0.114 0.000 2.423 424 D HA 0.386 5.026 4.640 0.000 0.000 0.255 424 D C 1.161 177.498 176.300 0.061 0.000 1.174 424 D CA -0.320 53.709 54.000 0.047 0.000 1.008 424 D CB 0.446 41.237 40.800 -0.015 0.000 1.101 424 D HN 0.554 nan 8.370 nan 0.000 0.516 425 A N 0.166 123.001 122.820 0.024 0.000 1.958 425 A HA -0.071 4.249 4.320 0.000 0.000 0.221 425 A C 1.987 179.585 177.584 0.024 0.000 1.178 425 A CA 2.479 54.526 52.037 0.016 0.000 0.642 425 A CB -1.217 17.783 19.000 0.001 0.000 0.816 425 A HN 0.774 nan 8.150 nan 0.000 0.453 426 A N -2.171 120.668 122.820 0.031 0.000 2.379 426 A HA 0.465 4.785 4.320 0.000 0.000 0.236 426 A C 1.562 179.188 177.584 0.071 0.000 1.272 426 A CA 0.964 53.022 52.037 0.035 0.000 0.886 426 A CB -0.901 18.108 19.000 0.016 0.000 0.962 426 A HN 1.973 nan 8.150 nan 0.000 0.504 427 G N -1.281 107.591 108.800 0.120 0.000 2.147 427 G HA2 -0.040 3.920 3.960 0.000 0.000 0.244 427 G HA3 -0.040 3.920 3.960 0.000 0.000 0.244 427 G C 0.556 175.646 174.900 0.318 0.000 1.005 427 G CA 0.150 45.380 45.100 0.217 0.000 0.713 427 G HN 1.414 nan 8.290 nan 0.000 0.515 428 G N 0.221 109.131 108.800 0.184 0.000 2.332 428 G HA2 0.561 4.521 3.960 0.000 0.000 0.310 428 G HA3 0.561 4.521 3.960 0.000 0.000 0.310 428 G C 0.703 175.547 174.900 -0.093 0.000 1.123 428 G CA -0.235 44.897 45.100 0.054 0.000 0.873 428 G HN 0.830 nan 8.290 nan 0.000 0.460 429 W N 1.600 122.719 121.300 -0.302 0.000 2.129 429 W HA 0.530 5.190 4.660 0.000 0.000 0.349 429 W C -0.604 175.666 176.519 -0.415 0.000 1.279 429 W CA -1.188 55.701 57.345 -0.759 0.000 1.306 429 W CB 0.407 29.418 29.460 -0.748 0.000 1.140 429 W HN 0.476 nan 8.180 nan 0.000 0.613 430 N N 1.079 119.635 118.700 -0.240 0.000 2.455 430 N HA 0.351 5.091 4.740 0.000 0.000 0.285 430 N C -1.600 173.906 175.510 -0.007 0.000 1.080 430 N CA -0.621 52.299 53.050 -0.217 0.000 0.932 430 N CB 1.941 40.301 38.487 -0.212 0.000 1.610 430 N HN 0.325 nan 8.380 nan 0.000 0.493 431 I N 2.041 122.639 120.570 0.048 0.000 2.385 431 I HA 0.218 4.388 4.170 0.000 0.000 0.294 431 I C -0.135 175.987 176.117 0.008 0.000 0.988 431 I CA -0.593 60.768 61.300 0.102 0.000 1.265 431 I CB 1.408 39.516 38.000 0.180 0.000 1.388 431 I HN 0.393 nan 8.210 nan 0.000 0.480 432 E N 5.860 126.061 120.200 0.002 0.000 2.089 432 E HA 0.167 4.517 4.350 0.000 0.000 0.284 432 E C -0.055 176.507 176.600 -0.064 0.000 1.023 432 E CA 0.016 56.383 56.400 -0.055 0.000 0.819 432 E CB 1.043 30.706 29.700 -0.063 0.000 1.076 432 E HN 0.513 nan 8.360 nan 0.000 0.396 433 E N 1.578 121.728 120.200 -0.084 0.000 2.481 433 E HA 0.034 4.384 4.350 0.000 0.000 0.198 433 E C 0.710 177.250 176.600 -0.100 0.000 1.027 433 E CA 0.025 56.383 56.400 -0.069 0.000 0.900 433 E CB 0.503 30.173 29.700 -0.050 0.000 0.993 433 E HN 0.401 nan 8.360 nan 0.000 0.482 434 E N -0.081 120.007 120.200 -0.188 0.000 2.481 434 E HA -0.012 4.338 4.350 0.000 0.000 0.195 434 E C 1.169 177.545 176.600 -0.373 0.000 1.047 434 E CA 0.521 56.743 56.400 -0.296 0.000 0.867 434 E CB 0.388 29.806 29.700 -0.469 0.000 0.858 434 E HN 0.389 nan 8.360 nan 0.000 0.513 435 G N 0.821 109.466 108.800 -0.258 0.000 2.258 435 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 435 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 435 G C 0.022 174.782 174.900 -0.234 0.000 1.006 435 G CA 0.590 45.591 45.100 -0.165 0.000 0.620 435 G HN 0.350 nan 8.290 nan 0.000 0.511 436 Y N -1.516 118.593 120.300 -0.317 0.000 2.644 436 Y HA 0.899 5.449 4.550 0.000 0.000 0.338 436 Y C -0.473 175.358 175.900 -0.114 0.000 1.119 436 Y CA -1.133 56.833 58.100 -0.224 0.000 1.060 436 Y CB 1.312 39.574 38.460 -0.330 0.000 1.294 436 Y HN 0.456 nan 8.280 nan 0.000 0.472 437 Q N 1.161 121.064 119.800 0.172 0.000 2.647 437 Q HA 0.812 5.152 4.340 0.000 0.000 0.283 437 Q C -2.165 173.908 176.000 0.121 0.000 0.943 437 Q CA -0.155 55.712 55.803 0.105 0.000 0.813 437 Q CB 2.325 31.083 28.738 0.034 0.000 1.477 437 Q HN 1.403 nan 8.270 nan 0.000 0.393 438 A N 0.860 123.735 122.820 0.092 0.000 2.589 438 A HA 0.825 5.145 4.320 0.000 0.000 0.296 438 A C -1.397 176.220 177.584 0.056 0.000 1.062 438 A CA 0.011 52.095 52.037 0.079 0.000 0.686 438 A CB 1.143 20.192 19.000 0.081 0.000 1.282 438 A HN 1.395 nan 8.150 nan 0.000 0.404 439 V N -1.083 118.862 119.914 0.051 0.000 3.040 439 V HA 1.040 5.160 4.120 0.000 0.000 0.312 439 V C 0.343 176.457 176.094 0.032 0.000 1.115 439 V CA 0.016 62.338 62.300 0.037 0.000 0.998 439 V CB 0.959 32.806 31.823 0.040 0.000 1.042 439 V HN 2.965 nan 8.190 nan 0.000 0.433 440 G N 1.891 110.704 108.800 0.021 0.000 2.592 440 G HA2 0.080 4.040 3.960 0.000 0.000 0.684 440 G HA3 0.080 4.040 3.960 0.000 0.000 0.684 440 G C 0.566 175.482 174.900 0.027 0.000 1.291 440 G CA 0.386 45.499 45.100 0.022 0.000 0.891 440 G HN 2.292 nan 8.290 nan 0.000 0.544 441 S N -1.127 114.596 115.700 0.037 0.000 2.382 441 S HA 0.086 4.556 4.470 0.000 0.000 0.228 441 S C 2.303 176.967 174.600 0.106 0.000 1.027 441 S CA 2.118 60.351 58.200 0.055 0.000 0.991 441 S CB -0.315 62.919 63.200 0.057 0.000 0.823 441 S HN 2.192 nan 8.310 nan 0.000 0.469 442 G N 1.226 110.109 108.800 0.137 0.000 3.181 442 G HA2 0.173 4.133 3.960 0.000 0.000 0.219 442 G HA3 0.173 4.133 3.960 0.000 0.000 0.219 442 G C 1.339 176.343 174.900 0.174 0.000 1.182 442 G CA 0.440 45.701 45.100 0.268 0.000 0.791 442 G HN 0.684 nan 8.290 nan 0.000 0.537 443 S N 0.218 115.951 115.700 0.055 0.000 2.399 443 S HA -0.041 4.429 4.470 0.000 0.000 0.231 443 S C 2.182 176.762 174.600 -0.034 0.000 1.022 443 S CA 0.463 58.675 58.200 0.021 0.000 0.983 443 S CB -0.252 62.953 63.200 0.008 0.000 0.803 443 S HN 0.229 nan 8.310 nan 0.000 0.480 444 L N -0.404 120.710 121.223 -0.181 0.000 2.027 444 L HA -0.008 4.332 4.340 0.000 0.000 0.206 444 L C 2.546 179.260 176.870 -0.259 0.000 1.074 444 L CA 1.704 56.362 54.840 -0.303 0.000 0.745 444 L CB -0.882 40.843 42.059 -0.557 0.000 0.898 444 L HN 0.332 nan 8.230 nan 0.000 0.433 445 F N 0.183 120.137 119.950 0.008 0.000 2.134 445 F HA -0.141 4.386 4.527 0.000 0.000 0.299 445 F C 2.697 178.498 175.800 0.002 0.000 1.097 445 F CA 1.041 59.043 58.000 0.003 0.000 1.264 445 F CB -1.210 37.788 39.000 -0.004 0.000 1.001 445 F HN 0.024 nan 8.300 nan 0.000 0.479 446 A N 0.208 123.140 122.820 0.186 0.000 1.877 446 A HA -0.215 4.105 4.320 0.000 0.000 0.216 446 A C 2.262 179.863 177.584 0.029 0.000 1.186 446 A CA 1.814 53.911 52.037 0.101 0.000 0.620 446 A CB -0.741 18.314 19.000 0.092 0.000 0.822 446 A HN 0.327 nan 8.150 nan 0.000 0.443 447 K N -0.321 120.101 120.400 0.037 0.000 2.097 447 K HA -0.077 4.243 4.320 0.000 0.000 0.206 447 K C 2.312 178.911 176.600 -0.001 0.000 1.049 447 K CA 1.450 57.767 56.287 0.050 0.000 0.933 447 K CB -0.164 32.413 32.500 0.129 0.000 0.717 447 K HN 0.431 nan 8.250 nan 0.000 0.442 448 S N 0.156 115.867 115.700 0.018 0.000 2.423 448 S HA -0.111 4.359 4.470 0.000 0.000 0.231 448 S C 1.911 176.511 174.600 0.001 0.000 1.014 448 S CA 1.192 59.406 58.200 0.022 0.000 0.965 448 S CB -0.062 63.161 63.200 0.039 0.000 0.785 448 S HN 0.327 nan 8.310 nan 0.000 0.495 449 S N 1.341 117.041 115.700 -0.001 0.000 2.357 449 S HA 0.034 4.504 4.470 0.000 0.000 0.221 449 S C 1.927 176.474 174.600 -0.088 0.000 1.031 449 S CA 0.838 59.034 58.200 -0.006 0.000 0.982 449 S CB -0.307 62.914 63.200 0.034 0.000 0.853 449 S HN 0.427 nan 8.310 nan 0.000 0.458 450 M N 1.073 120.542 119.600 -0.218 0.000 2.149 450 M HA -0.126 4.354 4.480 0.000 0.000 0.261 450 M C 2.335 178.336 176.300 -0.497 0.000 1.064 450 M CA 1.622 56.655 55.300 -0.446 0.000 1.102 450 M CB -0.431 31.664 32.600 -0.842 0.000 1.369 450 M HN 0.341 nan 8.290 nan 0.000 0.408 451 K N 0.538 120.698 120.400 -0.400 0.000 2.089 451 K HA -0.212 4.108 4.320 0.000 0.000 0.210 451 K C 1.868 178.484 176.600 0.026 0.000 1.048 451 K CA 1.441 57.691 56.287 -0.063 0.000 0.926 451 K CB 0.118 32.657 32.500 0.065 0.000 0.714 451 K HN 0.163 nan 8.250 nan 0.000 0.448 452 K N 0.074 120.474 120.400 0.000 0.000 2.186 452 K HA 0.004 4.324 4.320 0.000 0.000 0.202 452 K C 1.937 178.559 176.600 0.037 0.000 1.052 452 K CA 0.767 57.072 56.287 0.030 0.000 0.965 452 K CB 0.188 32.702 32.500 0.023 0.000 0.746 452 K HN 0.266 nan 8.250 nan 0.000 0.457 453 L N -0.477 120.760 121.223 0.024 0.000 2.554 453 L HA 0.043 4.383 4.340 0.000 0.000 0.225 453 L C 2.038 178.963 176.870 0.091 0.000 1.104 453 L CA 0.051 54.914 54.840 0.039 0.000 0.866 453 L CB -0.218 41.854 42.059 0.020 0.000 1.047 453 L HN 0.001 nan 8.230 nan 0.000 0.468 454 Y N 1.683 121.958 120.300 -0.041 0.000 2.242 454 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 454 Y C 2.840 178.768 175.900 0.046 0.000 1.137 454 Y CA 1.079 59.185 58.100 0.010 0.000 1.181 454 Y CB -0.333 38.167 38.460 0.066 0.000 0.989 454 Y HN 0.276 nan 8.280 nan 0.000 0.527 455 S N -0.209 115.513 115.700 0.037 0.000 2.400 455 S HA -0.356 4.114 4.470 0.000 0.000 0.234 455 S C 1.635 176.179 174.600 -0.092 0.000 1.049 455 S CA 1.883 60.056 58.200 -0.045 0.000 1.039 455 S CB -0.806 62.403 63.200 0.014 0.000 0.856 455 S HN 0.701 nan 8.310 nan 0.000 0.465 456 Q N 0.546 120.312 119.800 -0.058 0.000 2.482 456 Q HA 0.242 4.582 4.340 0.000 0.000 0.209 456 Q C -0.410 175.547 176.000 -0.073 0.000 0.961 456 Q CA 0.074 55.847 55.803 -0.051 0.000 0.945 456 Q CB 0.050 28.775 28.738 -0.021 0.000 1.012 456 Q HN 0.395 nan 8.270 nan 0.000 0.515 457 V N 1.447 121.278 119.914 -0.139 0.000 2.406 457 V HA 0.062 4.182 4.120 0.000 0.000 0.272 457 V C 0.962 176.995 176.094 -0.102 0.000 1.043 457 V CA 0.552 62.784 62.300 -0.113 0.000 0.915 457 V CB 1.216 32.969 31.823 -0.117 0.000 0.988 457 V HN 0.373 nan 8.190 nan 0.000 0.466 458 T N -0.526 114.000 114.554 -0.046 0.000 2.980 458 T HA 0.221 4.571 4.350 0.000 0.000 0.252 458 T C 0.153 174.864 174.700 0.018 0.000 0.962 458 T CA 0.142 62.231 62.100 -0.018 0.000 0.932 458 T CB 0.458 69.310 68.868 -0.027 0.000 1.188 458 T HN 0.653 nan 8.240 nan 0.000 0.500 459 D N -0.079 120.299 120.400 -0.036 0.000 2.744 459 D HA 0.450 5.090 4.640 0.000 0.000 0.304 459 D C 1.334 177.362 176.300 -0.453 0.000 1.179 459 D CA -0.263 53.679 54.000 -0.097 0.000 1.024 459 D CB 0.712 41.458 40.800 -0.090 0.000 1.453 459 D HN 0.044 nan 8.370 nan 0.000 0.529 460 G N -0.809 107.512 108.800 -0.797 0.000 2.471 460 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 460 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 460 G C 0.954 175.535 174.900 -0.532 0.000 1.125 460 G CA 0.627 44.941 45.100 -1.310 0.000 0.775 460 G HN 0.529 nan 8.290 nan 0.000 0.548 461 D N 0.789 121.009 120.400 -0.300 0.000 2.137 461 D HA -0.104 4.536 4.640 0.000 0.000 0.202 461 D C 2.911 179.132 176.300 -0.131 0.000 0.970 461 D CA 1.379 55.278 54.000 -0.170 0.000 0.837 461 D CB 0.060 40.792 40.800 -0.113 0.000 0.981 461 D HN 0.397 nan 8.370 nan 0.000 0.475 462 S N -0.207 115.418 115.700 -0.125 0.000 2.368 462 S HA -0.058 4.412 4.470 0.000 0.000 0.224 462 S C 2.309 176.880 174.600 -0.049 0.000 1.029 462 S CA 1.346 59.501 58.200 -0.074 0.000 0.988 462 S CB -0.964 62.200 63.200 -0.059 0.000 0.838 462 S HN 0.220 nan 8.310 nan 0.000 0.462 463 G N 2.114 110.869 108.800 -0.076 0.000 2.469 463 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 463 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 463 G C 1.398 176.319 174.900 0.035 0.000 1.150 463 G CA 0.991 46.107 45.100 0.027 0.000 0.763 463 G HN 0.467 nan 8.290 nan 0.000 0.561 464 L N -0.156 121.046 121.223 -0.035 0.000 2.046 464 L HA -0.015 4.325 4.340 0.000 0.000 0.208 464 L C 2.968 179.842 176.870 0.007 0.000 1.077 464 L CA 1.507 56.343 54.840 -0.006 0.000 0.747 464 L CB -0.286 41.748 42.059 -0.041 0.000 0.896 464 L HN 0.267 nan 8.230 nan 0.000 0.432 465 R N -0.694 119.799 120.500 -0.011 0.000 2.062 465 R HA -0.151 4.189 4.340 0.000 0.000 0.231 465 R C 2.172 178.481 176.300 0.016 0.000 1.136 465 R CA 1.794 57.891 56.100 -0.006 0.000 0.948 465 R CB -0.292 29.995 30.300 -0.023 0.000 0.845 465 R HN 0.224 nan 8.270 nan 0.000 0.430 466 V N 1.372 121.303 119.914 0.028 0.000 2.282 466 V HA -0.316 3.804 4.120 0.000 0.000 0.249 466 V C 2.528 178.654 176.094 0.054 0.000 1.057 466 V CA 2.108 64.436 62.300 0.045 0.000 1.032 466 V CB -0.859 31.012 31.823 0.079 0.000 0.645 466 V HN 0.580 nan 8.190 nan 0.000 0.447 467 A N -0.651 122.211 122.820 0.070 0.000 1.908 467 A HA -0.191 4.129 4.320 0.000 0.000 0.218 467 A C 2.385 180.013 177.584 0.073 0.000 1.181 467 A CA 2.261 54.344 52.037 0.076 0.000 0.627 467 A CB -0.702 18.353 19.000 0.092 0.000 0.818 467 A HN 0.356 nan 8.150 nan 0.000 0.445 468 V N -0.351 119.603 119.914 0.067 0.000 2.427 468 V HA -0.221 3.899 4.120 0.000 0.000 0.248 468 V C 2.483 178.639 176.094 0.102 0.000 1.051 468 V CA 2.246 64.595 62.300 0.082 0.000 1.048 468 V CB -0.530 31.333 31.823 0.066 0.000 0.666 468 V HN 0.777 nan 8.190 nan 0.000 0.456 469 E N 0.193 120.435 120.200 0.071 0.000 2.072 469 E HA -0.194 4.156 4.350 0.000 0.000 0.191 469 E C 2.260 178.936 176.600 0.127 0.000 0.985 469 E CA 1.261 57.710 56.400 0.081 0.000 0.801 469 E CB -0.263 29.455 29.700 0.029 0.000 0.750 469 E HN 0.555 nan 8.360 nan 0.000 0.452 470 A N 1.015 123.886 122.820 0.084 0.000 1.892 470 A HA -0.198 4.122 4.320 0.000 0.000 0.218 470 A C 2.193 179.837 177.584 0.101 0.000 1.188 470 A CA 1.348 53.430 52.037 0.075 0.000 0.631 470 A CB -0.765 18.257 19.000 0.036 0.000 0.822 470 A HN 0.346 nan 8.150 nan 0.000 0.447 471 L N -2.319 118.969 121.223 0.107 0.000 2.201 471 L HA -0.159 4.181 4.340 0.000 0.000 0.212 471 L C 2.524 179.459 176.870 0.109 0.000 1.105 471 L CA 1.414 56.313 54.840 0.099 0.000 0.775 471 L CB -0.470 41.646 42.059 0.095 0.000 0.913 471 L HN 0.637 nan 8.230 nan 0.000 0.440 472 Y N 0.917 121.229 120.300 0.021 0.000 2.220 472 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 472 Y C 2.327 178.221 175.900 -0.011 0.000 1.129 472 Y CA 1.609 59.713 58.100 0.006 0.000 1.161 472 Y CB -0.003 38.464 38.460 0.012 0.000 0.997 472 Y HN 0.174 nan 8.280 nan 0.000 0.522 473 D N 0.065 120.550 120.400 0.141 0.000 2.178 473 D HA -0.163 4.477 4.640 0.000 0.000 0.201 473 D C 2.209 178.475 176.300 -0.057 0.000 0.980 473 D CA 1.297 55.322 54.000 0.042 0.000 0.842 473 D CB -0.365 40.499 40.800 0.107 0.000 0.948 473 D HN 0.500 nan 8.370 nan 0.000 0.472 474 A N 1.004 123.828 122.820 0.007 0.000 1.898 474 A HA -0.021 4.299 4.320 0.000 0.000 0.216 474 A C 2.282 179.797 177.584 -0.116 0.000 1.181 474 A CA 1.952 54.006 52.037 0.028 0.000 0.620 474 A CB -0.542 18.518 19.000 0.101 0.000 0.819 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.721 122.007 122.820 -0.153 0.000 2.066 475 A HA -0.078 4.242 4.320 0.000 0.000 0.218 475 A C 1.766 179.175 177.584 -0.292 0.000 1.157 475 A CA 1.776 53.693 52.037 -0.200 0.000 0.670 475 A CB -0.427 18.452 19.000 -0.202 0.000 0.804 475 A HN 0.457 nan 8.150 nan 0.000 0.453 476 D N -0.218 119.961 120.400 -0.367 0.000 2.194 476 D HA -0.071 4.569 4.640 0.000 0.000 0.204 476 D C 0.798 176.888 176.300 -0.350 0.000 0.964 476 D CA 1.102 54.880 54.000 -0.371 0.000 0.846 476 D CB 0.023 40.611 40.800 -0.353 0.000 0.962 476 D HN 0.386 nan 8.370 nan 0.000 0.490 477 D N -0.696 119.398 120.400 -0.510 0.000 2.441 477 D HA 0.065 4.706 4.640 0.000 0.000 0.210 477 D C -0.421 175.486 176.300 -0.656 0.000 1.102 477 D CA 0.028 53.586 54.000 -0.738 0.000 0.840 477 D CB 0.887 40.838 40.800 -1.414 0.000 0.990 477 D HN 0.191 nan 8.370 nan 0.000 0.505 478 D N -0.379 119.774 120.400 -0.413 0.000 2.757 478 D HA 0.118 4.758 4.640 0.000 0.000 0.249 478 D C 0.999 177.237 176.300 -0.103 0.000 1.168 478 D CA -0.465 53.444 54.000 -0.151 0.000 0.870 478 D CB 1.599 42.416 40.800 0.027 0.000 1.411 478 D HN -0.207 nan 8.370 nan 0.000 0.525 479 S N 2.178 117.840 115.700 -0.063 0.000 2.527 479 S HA 0.068 4.538 4.470 0.000 0.000 0.222 479 S C 1.703 176.281 174.600 -0.037 0.000 0.985 479 S CA 0.405 58.570 58.200 -0.058 0.000 0.921 479 S CB 0.201 63.373 63.200 -0.046 0.000 0.772 479 S HN 0.438 nan 8.310 nan 0.000 0.529 480 A N 1.030 123.841 122.820 -0.016 0.000 2.178 480 A HA 0.317 4.637 4.320 0.000 0.000 0.211 480 A C 0.980 178.559 177.584 -0.008 0.000 1.157 480 A CA 0.309 52.342 52.037 -0.006 0.000 0.780 480 A CB -0.313 18.694 19.000 0.010 0.000 0.828 480 A HN 0.435 nan 8.150 nan 0.000 0.476 481 T N 0.659 115.203 114.554 -0.017 0.000 2.795 481 T HA 0.518 4.868 4.350 0.000 0.000 0.282 481 T C 0.333 175.003 174.700 -0.050 0.000 0.980 481 T CA 0.044 62.132 62.100 -0.020 0.000 1.012 481 T CB 1.494 70.359 68.868 -0.006 0.000 0.936 481 T HN 0.319 nan 8.240 nan 0.000 0.457 482 G N 1.555 110.329 108.800 -0.042 0.000 2.356 482 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 482 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 482 G C 0.362 175.221 174.900 -0.069 0.000 1.145 482 G CA -0.617 44.447 45.100 -0.059 0.000 0.850 482 G HN 0.859 nan 8.290 nan 0.000 0.487 483 G N 0.865 109.606 108.800 -0.099 0.000 2.532 483 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 483 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 483 G C -2.563 172.291 174.900 -0.077 0.000 1.349 483 G CA -1.167 43.877 45.100 -0.092 0.000 1.038 483 G HN 0.515 nan 8.290 nan 0.000 0.518 484 P HA 0.169 nan 4.420 nan 0.000 0.270 484 P C -0.978 176.147 177.300 -0.292 0.000 1.242 484 P CA -0.107 62.870 63.100 -0.206 0.000 0.768 484 P CB 0.917 32.609 31.700 -0.014 0.000 0.820 485 D N 3.503 123.651 120.400 -0.420 0.000 2.411 485 D HA 0.086 4.726 4.640 0.000 0.000 0.225 485 D C 1.015 177.099 176.300 -0.360 0.000 1.156 485 D CA -0.084 53.741 54.000 -0.292 0.000 0.874 485 D CB 0.502 41.174 40.800 -0.214 0.000 1.034 485 D HN 0.215 nan 8.370 nan 0.000 0.502 486 L N 3.092 124.194 121.223 -0.203 0.000 2.179 486 L HA -0.089 4.251 4.340 0.000 0.000 0.208 486 L C 2.282 179.131 176.870 -0.036 0.000 1.096 486 L CA 0.306 55.092 54.840 -0.090 0.000 0.779 486 L CB -0.162 41.902 42.059 0.007 0.000 0.922 486 L HN 0.317 nan 8.230 nan 0.000 0.443 487 V N 0.091 119.977 119.914 -0.046 0.000 2.287 487 V HA -0.288 3.832 4.120 0.000 0.000 0.248 487 V C 2.422 178.505 176.094 -0.019 0.000 1.053 487 V CA 1.880 64.166 62.300 -0.023 0.000 1.027 487 V CB -0.585 31.221 31.823 -0.028 0.000 0.646 487 V HN 0.428 nan 8.190 nan 0.000 0.447 488 R N -0.708 119.765 120.500 -0.046 0.000 2.290 488 R HA 0.263 4.603 4.340 0.000 0.000 0.197 488 R C 1.378 177.672 176.300 -0.010 0.000 0.913 488 R CA 0.608 56.691 56.100 -0.029 0.000 1.040 488 R CB 0.496 30.770 30.300 -0.044 0.000 0.992 488 R HN 0.602 nan 8.270 nan 0.000 0.500 489 G N 2.071 110.853 108.800 -0.030 0.000 2.298 489 G HA2 -0.245 3.715 3.960 0.000 0.000 0.287 489 G HA3 -0.245 3.715 3.960 0.000 0.000 0.287 489 G C -0.144 174.812 174.900 0.092 0.000 1.075 489 G CA -0.007 45.159 45.100 0.110 0.000 0.960 489 G HN 0.228 nan 8.290 nan 0.000 0.502 490 I N -0.431 120.001 120.570 -0.229 0.000 2.406 490 I HA 0.682 4.852 4.170 0.000 0.000 0.290 490 I C -0.121 175.782 176.117 -0.356 0.000 0.999 490 I CA -0.950 60.277 61.300 -0.121 0.000 1.124 490 I CB 1.202 39.146 38.000 -0.093 0.000 1.289 490 I HN -0.022 nan 8.210 nan 0.000 0.441 491 F N 5.461 125.419 119.950 0.012 0.000 2.631 491 F HA 0.617 5.144 4.527 0.000 0.000 0.328 491 F C -2.327 173.480 175.800 0.012 0.000 1.067 491 F CA -2.704 55.306 58.000 0.017 0.000 0.969 491 F CB 0.798 39.808 39.000 0.017 0.000 1.332 491 F HN 0.185 nan 8.300 nan 0.000 0.490 492 P HA 0.127 nan 4.420 nan 0.000 0.269 492 P C -0.493 176.865 177.300 0.095 0.000 1.215 492 P CA -0.245 62.922 63.100 0.112 0.000 0.780 492 P CB 0.330 32.094 31.700 0.107 0.000 0.898 493 T N -1.009 113.571 114.554 0.044 0.000 2.909 493 T HA 0.754 5.104 4.350 0.000 0.000 0.286 493 T C -0.333 174.378 174.700 0.018 0.000 1.002 493 T CA -0.636 61.473 62.100 0.015 0.000 1.074 493 T CB 1.043 69.886 68.868 -0.041 0.000 0.984 493 T HN 0.478 nan 8.240 nan 0.000 0.495 494 A N 1.607 124.438 122.820 0.019 0.000 2.566 494 A HA 0.825 5.145 4.320 0.000 0.000 0.292 494 A C -1.185 176.420 177.584 0.034 0.000 1.112 494 A CA -0.854 51.203 52.037 0.034 0.000 0.707 494 A CB 1.898 20.924 19.000 0.044 0.000 1.302 494 A HN 0.937 nan 8.150 nan 0.000 0.409 495 V N 1.440 121.389 119.914 0.058 0.000 2.808 495 V HA 0.464 4.584 4.120 0.000 0.000 0.308 495 V C -0.887 175.268 176.094 0.100 0.000 1.099 495 V CA -0.281 62.060 62.300 0.069 0.000 0.920 495 V CB 1.793 33.662 31.823 0.076 0.000 1.014 495 V HN 0.761 nan 8.190 nan 0.000 0.425 496 I N 5.054 125.683 120.570 0.099 0.000 2.603 496 I HA 0.584 4.754 4.170 0.000 0.000 0.300 496 I C -0.866 175.327 176.117 0.128 0.000 1.017 496 I CA -0.713 60.676 61.300 0.149 0.000 1.098 496 I CB 2.239 40.327 38.000 0.148 0.000 1.279 496 I HN 0.430 nan 8.210 nan 0.000 0.437 497 I N 4.746 125.411 120.570 0.159 0.000 2.498 497 I HA 0.353 4.523 4.170 0.000 0.000 0.290 497 I C -0.882 175.266 176.117 0.051 0.000 1.032 497 I CA -0.469 60.898 61.300 0.112 0.000 1.073 497 I CB 2.031 40.138 38.000 0.179 0.000 1.251 497 I HN 0.604 nan 8.210 nan 0.000 0.426 498 D N 4.859 125.187 120.400 -0.119 0.000 2.798 498 D HA 0.366 5.006 4.640 0.000 0.000 0.308 498 D C 0.578 176.395 176.300 -0.805 0.000 1.187 498 D CA -0.562 53.227 54.000 -0.352 0.000 1.033 498 D CB 1.661 42.424 40.800 -0.063 0.000 1.445 498 D HN 0.409 nan 8.370 nan 0.000 0.550 499 A N 0.180 122.542 122.820 -0.764 0.000 1.940 499 A HA -0.204 4.116 4.320 0.000 0.000 0.219 499 A C 1.570 179.112 177.584 -0.069 0.000 1.176 499 A CA 2.293 54.014 52.037 -0.526 0.000 0.631 499 A CB -0.918 18.010 19.000 -0.121 0.000 0.814 499 A HN 0.591 nan 8.150 nan 0.000 0.446 500 D N -1.362 119.008 120.400 -0.049 0.000 2.117 500 D HA 0.327 4.967 4.640 0.000 0.000 0.197 500 D C 1.160 177.453 176.300 -0.013 0.000 0.987 500 D CA 1.847 55.855 54.000 0.014 0.000 0.829 500 D CB -0.025 40.767 40.800 -0.013 0.000 0.961 500 D HN 0.705 nan 8.370 nan 0.000 0.460 501 G N -1.598 107.148 108.800 -0.090 0.000 2.368 501 G HA2 0.402 4.362 3.960 0.000 0.000 0.302 501 G HA3 0.402 4.362 3.960 0.000 0.000 0.302 501 G C -1.414 173.375 174.900 -0.184 0.000 1.329 501 G CA -0.441 44.454 45.100 -0.343 0.000 0.935 501 G HN 0.289 nan 8.290 nan 0.000 0.590 502 A N -0.870 121.828 122.820 -0.203 0.000 2.401 502 A HA 0.734 5.054 4.320 0.000 0.000 0.259 502 A C 0.137 177.697 177.584 -0.039 0.000 1.103 502 A CA 0.111 52.115 52.037 -0.056 0.000 0.789 502 A CB 0.616 19.606 19.000 -0.017 0.000 1.035 502 A HN 1.877 nan 8.150 nan 0.000 0.491 503 V N 2.584 122.500 119.914 0.003 0.000 2.808 503 V HA 0.275 4.395 4.120 0.000 0.000 0.308 503 V C -0.746 175.362 176.094 0.023 0.000 1.099 503 V CA -1.087 61.216 62.300 0.005 0.000 0.920 503 V CB 2.102 33.925 31.823 0.000 0.000 1.014 503 V HN 0.911 nan 8.190 nan 0.000 0.425 504 D N 2.021 122.432 120.400 0.019 0.000 2.351 504 D HA 0.303 4.943 4.640 0.000 0.000 0.251 504 D C -0.236 176.072 176.300 0.013 0.000 1.137 504 D CA 0.125 54.137 54.000 0.021 0.000 0.879 504 D CB 2.231 43.043 40.800 0.020 0.000 1.181 504 D HN 0.295 nan 8.370 nan 0.000 0.448 505 V N 5.006 124.928 119.914 0.014 0.000 2.530 505 V HA 0.137 4.257 4.120 0.000 0.000 0.282 505 V C -1.870 174.220 176.094 -0.007 0.000 1.048 505 V CA -1.315 60.987 62.300 0.003 0.000 0.997 505 V CB 0.837 32.664 31.823 0.007 0.000 0.987 505 V HN 0.420 nan 8.190 nan 0.000 0.477 506 P HA 0.103 nan 4.420 nan 0.000 0.268 506 P C 0.790 178.063 177.300 -0.045 0.000 1.204 506 P CA -0.120 62.965 63.100 -0.025 0.000 0.768 506 P CB 0.686 32.368 31.700 -0.031 0.000 0.842 507 E N 1.663 121.838 120.200 -0.041 0.000 2.160 507 E HA -0.188 4.162 4.350 0.000 0.000 0.195 507 E C 1.188 177.687 176.600 -0.169 0.000 0.991 507 E CA 1.520 57.878 56.400 -0.071 0.000 0.810 507 E CB -0.092 29.598 29.700 -0.017 0.000 0.742 507 E HN 0.386 nan 8.360 nan 0.000 0.466 508 S N 0.542 116.165 115.700 -0.130 0.000 2.370 508 S HA -0.206 4.264 4.470 0.000 0.000 0.226 508 S C 1.899 176.397 174.600 -0.171 0.000 1.033 508 S CA 1.355 59.463 58.200 -0.154 0.000 1.011 508 S CB -0.334 62.811 63.200 -0.091 0.000 0.852 508 S HN 0.285 nan 8.310 nan 0.000 0.457 509 R N 0.941 121.366 120.500 -0.124 0.000 2.081 509 R HA 0.052 4.392 4.340 0.000 0.000 0.235 509 R C 2.140 178.359 176.300 -0.134 0.000 1.131 509 R CA 1.195 57.230 56.100 -0.108 0.000 0.960 509 R CB -0.335 29.922 30.300 -0.071 0.000 0.856 509 R HN 0.389 nan 8.270 nan 0.000 0.436 510 I N 0.404 120.881 120.570 -0.156 0.000 2.315 510 I HA -0.199 3.971 4.170 0.000 0.000 0.248 510 I C 2.447 178.379 176.117 -0.308 0.000 1.117 510 I CA 1.102 62.310 61.300 -0.154 0.000 1.404 510 I CB -0.301 37.652 38.000 -0.078 0.000 1.071 510 I HN 0.289 nan 8.210 nan 0.000 0.419 511 A N 0.449 122.889 122.820 -0.634 0.000 1.933 511 A HA -0.275 4.045 4.320 0.000 0.000 0.218 511 A C 2.317 179.666 177.584 -0.390 0.000 1.175 511 A CA 1.986 53.388 52.037 -1.057 0.000 0.628 511 A CB -0.652 17.682 19.000 -1.111 0.000 0.814 511 A HN 0.545 nan 8.150 nan 0.000 0.444 512 E N 0.051 120.099 120.200 -0.254 0.000 2.058 512 E HA -0.190 4.160 4.350 0.000 0.000 0.194 512 E C 1.940 178.484 176.600 -0.093 0.000 0.997 512 E CA 1.319 57.637 56.400 -0.136 0.000 0.801 512 E CB -0.272 29.361 29.700 -0.111 0.000 0.746 512 E HN 0.606 nan 8.360 nan 0.000 0.450 513 L N 0.436 121.605 121.223 -0.090 0.000 2.046 513 L HA -0.139 4.201 4.340 0.000 0.000 0.208 513 L C 2.776 179.628 176.870 -0.030 0.000 1.077 513 L CA 1.024 55.832 54.840 -0.053 0.000 0.747 513 L CB -0.569 41.466 42.059 -0.040 0.000 0.896 513 L HN 0.269 nan 8.230 nan 0.000 0.432 514 A N -0.058 122.768 122.820 0.010 0.000 1.902 514 A HA -0.210 4.110 4.320 0.000 0.000 0.217 514 A C 2.397 180.013 177.584 0.053 0.000 1.181 514 A CA 1.387 53.484 52.037 0.100 0.000 0.623 514 A CB -0.475 18.746 19.000 0.368 0.000 0.818 514 A HN 0.284 nan 8.150 nan 0.000 0.443 515 R N -0.743 119.788 120.500 0.051 0.000 2.081 515 R HA -0.103 4.237 4.340 0.000 0.000 0.235 515 R C 2.480 178.765 176.300 -0.026 0.000 1.131 515 R CA 1.191 57.309 56.100 0.030 0.000 0.960 515 R CB -0.402 29.913 30.300 0.024 0.000 0.856 515 R HN 0.529 nan 8.270 nan 0.000 0.436 516 A N 1.151 123.944 122.820 -0.045 0.000 1.902 516 A HA -0.143 4.177 4.320 0.000 0.000 0.217 516 A C 2.100 179.626 177.584 -0.096 0.000 1.181 516 A CA 1.212 53.213 52.037 -0.060 0.000 0.623 516 A CB -0.464 18.503 19.000 -0.055 0.000 0.818 516 A HN 0.204 nan 8.150 nan 0.000 0.443 517 I N -0.269 120.216 120.570 -0.142 0.000 2.226 517 I HA -0.257 3.913 4.170 0.000 0.000 0.245 517 I C 2.281 178.199 176.117 -0.332 0.000 1.100 517 I CA 1.372 62.520 61.300 -0.254 0.000 1.374 517 I CB -0.483 37.301 38.000 -0.359 0.000 1.057 517 I HN 0.302 nan 8.210 nan 0.000 0.413 518 I N 0.751 121.147 120.570 -0.290 0.000 2.226 518 I HA -0.248 3.922 4.170 0.000 0.000 0.245 518 I C 2.441 178.502 176.117 -0.094 0.000 1.100 518 I CA 1.514 62.697 61.300 -0.196 0.000 1.374 518 I CB -0.487 37.483 38.000 -0.051 0.000 1.057 518 I HN 0.241 nan 8.210 nan 0.000 0.413 519 E N 0.495 120.653 120.200 -0.070 0.000 2.106 519 E HA -0.210 4.140 4.350 0.000 0.000 0.192 519 E C 2.298 178.871 176.600 -0.046 0.000 0.984 519 E CA 1.562 57.938 56.400 -0.041 0.000 0.806 519 E CB -0.125 29.556 29.700 -0.031 0.000 0.750 519 E HN 0.412 nan 8.360 nan 0.000 0.458 520 S N 0.987 116.647 115.700 -0.067 0.000 2.368 520 S HA -0.175 4.295 4.470 0.000 0.000 0.225 520 S C 1.954 176.527 174.600 -0.045 0.000 1.030 520 S CA 0.969 59.136 58.200 -0.056 0.000 0.999 520 S CB -0.079 63.080 63.200 -0.069 0.000 0.844 520 S HN 0.158 nan 8.310 nan 0.000 0.459 521 R N 1.272 121.736 120.500 -0.059 0.000 2.092 521 R HA 0.084 4.424 4.340 0.000 0.000 0.231 521 R C 1.454 177.751 176.300 -0.005 0.000 1.119 521 R CA 0.865 56.950 56.100 -0.026 0.000 0.970 521 R CB -0.856 29.433 30.300 -0.017 0.000 0.864 521 R HN 0.378 nan 8.270 nan 0.000 0.440 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.200 63.200 0.000 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517