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 2ayr_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKSKNVVP LYDLLLEMLD AHRLHA 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.884 176.870 0.023 0.000 1.165 306 L CA 0.000 54.853 54.840 0.021 0.000 0.813 306 L CB 0.000 42.074 42.059 0.025 0.000 0.961 307 A N 1.657 124.502 122.820 0.041 0.000 1.930 307 A HA 0.019 4.340 4.320 0.001 0.000 0.217 307 A C 1.651 179.237 177.584 0.004 0.000 1.175 307 A CA 1.339 53.388 52.037 0.021 0.000 0.627 307 A CB -0.150 18.868 19.000 0.031 0.000 0.815 307 A HN 0.639 nan 8.150 nan 0.000 0.443 308 L N 0.588 121.824 121.223 0.021 0.000 2.551 308 L HA -0.071 4.270 4.340 0.001 0.000 0.228 308 L C 2.474 179.344 176.870 0.001 0.000 1.153 308 L CA 1.096 55.938 54.840 0.004 0.000 0.851 308 L CB -0.204 41.870 42.059 0.025 0.000 0.959 308 L HN 0.598 nan 8.230 nan 0.000 0.451 309 S N -1.038 114.663 115.700 0.002 0.000 2.503 309 S HA 0.140 4.611 4.470 0.001 0.000 0.215 309 S C 0.847 175.439 174.600 -0.014 0.000 1.003 309 S CA -0.410 57.788 58.200 -0.004 0.000 0.910 309 S CB -0.194 63.006 63.200 0.000 0.000 0.790 309 S HN 0.188 nan 8.310 nan 0.000 0.514 310 L N 3.283 124.495 121.223 -0.018 0.000 2.506 310 L HA 0.194 4.535 4.340 0.001 0.000 0.281 310 L C 1.201 178.045 176.870 -0.043 0.000 1.228 310 L CA -0.061 54.762 54.840 -0.028 0.000 0.850 310 L CB 0.168 42.210 42.059 -0.030 0.000 1.110 310 L HN 0.354 nan 8.230 nan 0.000 0.496 311 T N -0.689 113.831 114.554 -0.056 0.000 2.847 311 T HA 0.419 4.770 4.350 0.001 0.000 0.279 311 T C 1.153 175.777 174.700 -0.127 0.000 0.984 311 T CA -0.253 61.794 62.100 -0.090 0.000 0.988 311 T CB 1.538 70.350 68.868 -0.093 0.000 1.040 311 T HN 0.632 nan 8.240 nan 0.000 0.528 312 A N 1.026 123.716 122.820 -0.218 0.000 1.892 312 A HA -0.140 4.180 4.320 0.001 0.000 0.218 312 A C 2.040 179.501 177.584 -0.206 0.000 1.188 312 A CA 1.974 53.846 52.037 -0.275 0.000 0.631 312 A CB -1.145 17.479 19.000 -0.627 0.000 0.822 312 A HN 0.934 nan 8.150 nan 0.000 0.447 313 D N -0.636 119.630 120.400 -0.222 0.000 2.219 313 D HA -0.123 4.517 4.640 0.001 0.000 0.205 313 D C 2.158 178.429 176.300 -0.049 0.000 0.970 313 D CA 1.267 55.215 54.000 -0.086 0.000 0.851 313 D CB -0.338 40.434 40.800 -0.046 0.000 0.943 313 D HN 0.667 nan 8.370 nan 0.000 0.488 314 Q N -0.181 119.584 119.800 -0.059 0.000 2.083 314 Q HA -0.094 4.247 4.340 0.001 0.000 0.198 314 Q C 2.116 178.096 176.000 -0.034 0.000 0.969 314 Q CA 0.785 56.566 55.803 -0.037 0.000 0.838 314 Q CB -0.108 28.608 28.738 -0.036 0.000 0.900 314 Q HN 0.153 nan 8.270 nan 0.000 0.436 315 M N 0.566 120.138 119.600 -0.046 0.000 2.080 315 M HA -0.147 4.333 4.480 0.001 0.000 0.260 315 M C 1.966 178.248 176.300 -0.030 0.000 1.068 315 M CA 1.504 56.780 55.300 -0.041 0.000 1.109 315 M CB -0.360 32.211 32.600 -0.048 0.000 1.342 315 M HN -0.009 nan 8.290 nan 0.000 0.405 316 V N -0.447 119.452 119.914 -0.024 0.000 2.287 316 V HA -0.276 3.844 4.120 0.001 0.000 0.248 316 V C 2.367 178.461 176.094 0.000 0.000 1.053 316 V CA 2.170 64.465 62.300 -0.008 0.000 1.027 316 V CB -1.198 30.631 31.823 0.010 0.000 0.646 316 V HN 0.558 nan 8.190 nan 0.000 0.447 317 S N 0.009 115.710 115.700 0.002 0.000 2.368 317 S HA -0.171 4.300 4.470 0.001 0.000 0.225 317 S C 2.215 176.821 174.600 0.010 0.000 1.030 317 S CA 1.399 59.605 58.200 0.010 0.000 0.999 317 S CB -0.508 62.697 63.200 0.008 0.000 0.844 317 S HN 0.658 nan 8.310 nan 0.000 0.459 318 A N 1.408 124.227 122.820 -0.002 0.000 1.902 318 A HA -0.033 4.287 4.320 0.001 0.000 0.217 318 A C 2.116 179.701 177.584 0.001 0.000 1.181 318 A CA 1.221 53.255 52.037 -0.006 0.000 0.623 318 A CB -0.691 18.296 19.000 -0.021 0.000 0.818 318 A HN 0.458 nan 8.150 nan 0.000 0.443 319 L N -0.833 120.390 121.223 -0.000 0.000 2.072 319 L HA -0.115 4.225 4.340 0.001 0.000 0.205 319 L C 2.562 179.469 176.870 0.061 0.000 1.079 319 L CA 0.842 55.696 54.840 0.023 0.000 0.752 319 L CB -0.548 41.510 42.059 -0.002 0.000 0.906 319 L HN 0.355 nan 8.230 nan 0.000 0.436 320 L N -0.284 120.963 121.223 0.039 0.000 2.046 320 L HA -0.241 4.099 4.340 0.001 0.000 0.208 320 L C 2.085 178.997 176.870 0.071 0.000 1.077 320 L CA 1.150 56.021 54.840 0.052 0.000 0.747 320 L CB -0.598 41.485 42.059 0.040 0.000 0.896 320 L HN 0.270 nan 8.230 nan 0.000 0.432 321 D N 0.057 120.493 120.400 0.060 0.000 2.219 321 D HA -0.096 4.544 4.640 0.001 0.000 0.205 321 D C 2.064 178.417 176.300 0.089 0.000 0.970 321 D CA 1.209 55.248 54.000 0.064 0.000 0.851 321 D CB 0.034 40.860 40.800 0.044 0.000 0.943 321 D HN 0.292 nan 8.370 nan 0.000 0.488 322 A N 0.480 123.365 122.820 0.110 0.000 2.208 322 A HA -0.042 4.279 4.320 0.001 0.000 0.209 322 A C 0.934 178.707 177.584 0.314 0.000 1.161 322 A CA 0.173 52.309 52.037 0.165 0.000 0.782 322 A CB -0.036 19.014 19.000 0.084 0.000 0.816 322 A HN -0.062 nan 8.150 nan 0.000 0.477 323 E N 1.734 122.071 120.200 0.229 0.000 2.465 323 E HA 0.125 4.475 4.350 0.001 0.000 0.260 323 E C -2.086 174.594 176.600 0.134 0.000 0.980 323 E CA -1.172 55.329 56.400 0.167 0.000 0.927 323 E CB 0.420 30.183 29.700 0.106 0.000 0.934 323 E HN 0.375 nan 8.360 nan 0.000 0.459 324 P HA 0.247 nan 4.420 nan 0.000 0.274 324 P C -2.374 174.928 177.300 0.003 0.000 1.256 324 P CA -1.113 62.024 63.100 0.062 0.000 0.795 324 P CB -0.281 31.434 31.700 0.024 0.000 1.038 325 P HA 0.334 nan 4.420 nan 0.000 0.276 325 P C -0.289 176.956 177.300 -0.092 0.000 1.252 325 P CA -0.278 62.774 63.100 -0.080 0.000 0.802 325 P CB 0.684 32.303 31.700 -0.136 0.000 1.035 326 I N 1.404 121.945 120.570 -0.048 0.000 2.337 326 I HA 0.188 4.359 4.170 0.001 0.000 0.291 326 I C 0.672 176.750 176.117 -0.064 0.000 1.046 326 I CA -0.498 60.764 61.300 -0.064 0.000 1.324 326 I CB 0.208 38.165 38.000 -0.071 0.000 1.409 326 I HN 0.084 nan 8.210 nan 0.000 0.494 327 L N 6.165 127.349 121.223 -0.065 0.000 2.416 327 L HA 0.416 4.757 4.340 0.001 0.000 0.262 327 L C -0.728 176.124 176.870 -0.030 0.000 1.093 327 L CA -0.770 54.081 54.840 0.017 0.000 0.801 327 L CB 0.723 42.802 42.059 0.034 0.000 1.191 327 L HN 0.370 nan 8.230 nan 0.000 0.459 328 Y N -0.198 120.123 120.300 0.035 0.000 2.387 328 Y HA 0.208 4.758 4.550 -0.000 0.000 0.330 328 Y C 0.708 176.665 175.900 0.095 0.000 1.133 328 Y CA -0.086 58.047 58.100 0.056 0.000 1.152 328 Y CB 1.930 40.405 38.460 0.025 0.000 1.215 328 Y HN 0.489 nan 8.280 nan 0.000 0.466 329 S N 1.360 117.219 115.700 0.265 0.000 2.568 329 S HA 0.028 4.498 4.470 0.001 0.000 0.282 329 S C -0.181 174.614 174.600 0.325 0.000 1.338 329 S CA -0.431 57.953 58.200 0.307 0.000 1.045 329 S CB 0.174 63.618 63.200 0.406 0.000 0.873 329 S HN 0.692 nan 8.310 nan 0.000 0.516 330 E N 3.364 123.732 120.200 0.281 0.000 2.042 330 E HA 0.369 4.720 4.350 0.001 0.000 0.260 330 E C -1.367 175.400 176.600 0.279 0.000 0.975 330 E CA -0.392 56.126 56.400 0.195 0.000 0.799 330 E CB 0.431 30.211 29.700 0.132 0.000 1.131 330 E HN 0.631 nan 8.360 nan 0.000 0.423 331 Y N -0.474 119.871 120.300 0.074 0.000 2.592 331 Y HA 0.312 4.863 4.550 0.000 0.000 0.334 331 Y C -1.084 174.853 175.900 0.063 0.000 1.136 331 Y CA -1.639 56.501 58.100 0.067 0.000 1.042 331 Y CB 0.752 39.266 38.460 0.090 0.000 1.325 331 Y HN 0.055 nan 8.280 nan 0.000 0.457 332 D N 3.818 124.260 120.400 0.070 0.000 2.346 332 D HA 0.299 4.939 4.640 0.001 0.000 0.260 332 D C -1.830 174.464 176.300 -0.011 0.000 1.252 332 D CA -1.869 52.121 54.000 -0.016 0.000 0.895 332 D CB 1.311 42.139 40.800 0.046 0.000 1.097 332 D HN 0.381 nan 8.370 nan 0.000 0.489 333 P HA -0.063 nan 4.420 nan 0.000 0.225 333 P C 0.508 177.837 177.300 0.048 0.000 1.148 333 P CA 0.921 63.974 63.100 -0.078 0.000 0.779 333 P CB 0.123 31.739 31.700 -0.141 0.000 0.780 334 T N -3.908 110.666 114.554 0.034 0.000 3.251 334 T HA 0.341 4.692 4.350 0.001 0.000 0.259 334 T C 0.465 175.203 174.700 0.064 0.000 0.998 334 T CA -0.450 61.675 62.100 0.042 0.000 0.905 334 T CB -0.149 68.729 68.868 0.017 0.000 1.067 334 T HN -0.031 nan 8.240 nan 0.000 0.569 335 R N 0.776 121.338 120.500 0.104 0.000 2.837 335 R HA 0.548 4.889 4.340 0.001 0.000 0.271 335 R C -3.014 173.366 176.300 0.134 0.000 0.993 335 R CA -2.325 53.836 56.100 0.101 0.000 0.931 335 R CB 0.839 31.195 30.300 0.094 0.000 1.206 335 R HN 0.053 nan 8.270 nan 0.000 0.474 336 P HA -0.076 nan 4.420 nan 0.000 0.261 336 P C -0.135 177.241 177.300 0.125 0.000 1.183 336 P CA 0.231 63.393 63.100 0.103 0.000 0.761 336 P CB 0.253 31.984 31.700 0.052 0.000 0.785 337 F N 3.706 123.669 119.950 0.022 0.000 2.084 337 F HA -0.182 4.345 4.527 0.000 0.000 0.296 337 F C 2.200 177.977 175.800 -0.040 0.000 1.111 337 F CA 2.054 60.044 58.000 -0.017 0.000 1.224 337 F CB -0.835 38.147 39.000 -0.029 0.000 0.991 337 F HN 0.321 nan 8.300 nan 0.000 0.471 338 S N -0.534 115.056 115.700 -0.184 0.000 2.520 338 S HA -0.228 4.242 4.470 0.001 0.000 0.249 338 S C 1.745 176.186 174.600 -0.265 0.000 0.983 338 S CA 1.391 59.426 58.200 -0.275 0.000 0.958 338 S CB -0.885 62.276 63.200 -0.065 0.000 0.750 338 S HN 0.687 nan 8.310 nan 0.000 0.527 339 E N 1.293 121.367 120.200 -0.211 0.000 2.076 339 E HA 0.190 4.540 4.350 0.001 0.000 0.190 339 E C 1.096 177.578 176.600 -0.197 0.000 0.979 339 E CA 0.562 56.873 56.400 -0.149 0.000 0.807 339 E CB -0.101 29.559 29.700 -0.067 0.000 0.761 339 E HN 0.720 nan 8.360 nan 0.000 0.454 340 A N 1.168 123.817 122.820 -0.286 0.000 2.407 340 A HA 0.122 4.442 4.320 0.001 0.000 0.248 340 A C 0.138 177.537 177.584 -0.309 0.000 1.082 340 A CA 0.023 51.906 52.037 -0.257 0.000 0.785 340 A CB 0.821 19.666 19.000 -0.259 0.000 1.020 340 A HN 0.082 nan 8.150 nan 0.000 0.489 341 S N 1.913 117.499 115.700 -0.191 0.000 2.455 341 S HA 0.213 4.683 4.470 0.001 0.000 0.278 341 S C 1.138 175.638 174.600 -0.167 0.000 1.216 341 S CA -0.327 57.775 58.200 -0.164 0.000 1.055 341 S CB -0.114 63.026 63.200 -0.100 0.000 0.939 341 S HN 0.689 nan 8.310 nan 0.000 0.494 342 M N 6.039 125.530 119.600 -0.182 0.000 2.080 342 M HA -0.038 4.442 4.480 0.001 0.000 0.260 342 M C 1.750 177.986 176.300 -0.108 0.000 1.068 342 M CA 2.037 57.256 55.300 -0.136 0.000 1.109 342 M CB -0.577 31.958 32.600 -0.109 0.000 1.342 342 M HN 0.788 nan 8.290 nan 0.000 0.405 343 M N -0.260 119.284 119.600 -0.092 0.000 2.229 343 M HA 0.103 4.584 4.480 0.001 0.000 0.264 343 M C 1.929 178.202 176.300 -0.044 0.000 1.063 343 M CA 1.732 56.994 55.300 -0.063 0.000 1.114 343 M CB -1.169 31.400 32.600 -0.051 0.000 1.387 343 M HN 0.369 nan 8.290 nan 0.000 0.420 344 G N -0.198 108.571 108.800 -0.051 0.000 2.418 344 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 344 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 344 G C 1.499 176.389 174.900 -0.018 0.000 1.158 344 G CA 0.915 45.997 45.100 -0.030 0.000 0.771 344 G HN 0.476 nan 8.290 nan 0.000 0.545 345 L N -0.128 121.072 121.223 -0.038 0.000 2.056 345 L HA 0.023 4.363 4.340 0.001 0.000 0.207 345 L C 2.903 179.765 176.870 -0.013 0.000 1.078 345 L CA 0.575 55.406 54.840 -0.014 0.000 0.749 345 L CB -0.372 41.656 42.059 -0.051 0.000 0.901 345 L HN 0.188 nan 8.230 nan 0.000 0.433 346 L N -1.058 120.126 121.223 -0.064 0.000 2.093 346 L HA -0.152 4.188 4.340 0.001 0.000 0.208 346 L C 2.609 179.491 176.870 0.020 0.000 1.085 346 L CA 1.228 56.026 54.840 -0.071 0.000 0.755 346 L CB -0.897 41.066 42.059 -0.160 0.000 0.904 346 L HN 0.240 nan 8.230 nan 0.000 0.435 347 T N -0.489 114.079 114.554 0.023 0.000 2.746 347 T HA -0.202 4.149 4.350 0.001 0.000 0.267 347 T C 1.812 176.542 174.700 0.049 0.000 1.039 347 T CA 1.611 63.739 62.100 0.048 0.000 1.142 347 T CB -0.351 68.536 68.868 0.032 0.000 0.866 347 T HN 0.361 nan 8.240 nan 0.000 0.444 348 N N 0.941 119.667 118.700 0.044 0.000 2.120 348 N HA -0.100 4.640 4.740 0.001 0.000 0.188 348 N C 2.040 177.595 175.510 0.075 0.000 1.024 348 N CA 1.020 54.103 53.050 0.055 0.000 0.852 348 N CB -0.242 38.282 38.487 0.061 0.000 1.003 348 N HN 0.241 nan 8.380 nan 0.000 0.424 349 L N 1.563 122.837 121.223 0.084 0.000 1.994 349 L HA -0.033 4.307 4.340 0.001 0.000 0.208 349 L C 2.487 179.425 176.870 0.113 0.000 1.071 349 L CA 2.032 56.935 54.840 0.105 0.000 0.745 349 L CB -1.074 41.052 42.059 0.111 0.000 0.892 349 L HN 0.198 nan 8.230 nan 0.000 0.431 350 A N -0.766 122.125 122.820 0.119 0.000 1.908 350 A HA -0.250 4.071 4.320 0.001 0.000 0.218 350 A C 2.016 179.656 177.584 0.093 0.000 1.181 350 A CA 2.029 54.152 52.037 0.143 0.000 0.627 350 A CB -0.945 18.167 19.000 0.186 0.000 0.818 350 A HN 0.563 nan 8.150 nan 0.000 0.445 351 D N -0.702 119.730 120.400 0.054 0.000 2.144 351 D HA -0.114 4.527 4.640 0.001 0.000 0.199 351 D C 2.185 178.510 176.300 0.041 0.000 0.984 351 D CA 1.096 55.104 54.000 0.013 0.000 0.834 351 D CB -0.307 40.495 40.800 0.003 0.000 0.955 351 D HN 0.458 nan 8.370 nan 0.000 0.465 352 R N 0.472 121.020 120.500 0.081 0.000 2.090 352 R HA -0.010 4.330 4.340 0.001 0.000 0.228 352 R C 2.140 178.554 176.300 0.190 0.000 1.110 352 R CA 0.666 56.839 56.100 0.121 0.000 0.973 352 R CB 0.004 30.387 30.300 0.138 0.000 0.869 352 R HN 0.283 nan 8.270 nan 0.000 0.440 353 E N 0.588 120.889 120.200 0.167 0.000 2.153 353 E HA -0.194 4.156 4.350 0.001 0.000 0.194 353 E C 1.838 178.541 176.600 0.172 0.000 0.988 353 E CA 0.704 57.215 56.400 0.185 0.000 0.811 353 E CB -0.029 29.752 29.700 0.135 0.000 0.746 353 E HN 0.086 nan 8.360 nan 0.000 0.466 354 L N 0.673 121.962 121.223 0.110 0.000 2.079 354 L HA -0.174 4.166 4.340 0.001 0.000 0.210 354 L C 2.138 179.042 176.870 0.057 0.000 1.081 354 L CA 1.345 56.226 54.840 0.068 0.000 0.752 354 L CB -0.272 41.769 42.059 -0.029 0.000 0.896 354 L HN -0.056 nan 8.230 nan 0.000 0.433 355 V N -0.598 119.333 119.914 0.028 0.000 2.343 355 V HA -0.311 3.809 4.120 0.001 0.000 0.247 355 V C 2.509 178.563 176.094 -0.066 0.000 1.051 355 V CA 1.975 64.243 62.300 -0.054 0.000 1.036 355 V CB -1.008 30.731 31.823 -0.139 0.000 0.654 355 V HN 0.562 nan 8.190 nan 0.000 0.451 356 H N -1.193 117.920 119.070 0.072 0.000 2.462 356 H HA -0.000 4.556 4.556 -0.000 0.000 0.292 356 H C 2.198 177.607 175.328 0.134 0.000 1.049 356 H CA 1.609 57.713 56.048 0.093 0.000 1.334 356 H CB 0.021 29.830 29.762 0.079 0.000 1.404 356 H HN 0.390 nan 8.280 nan 0.000 0.544 357 M N 0.568 120.306 119.600 0.230 0.000 2.175 357 M HA -0.122 4.358 4.480 0.001 0.000 0.264 357 M C 1.984 178.461 176.300 0.294 0.000 1.063 357 M CA 1.325 56.782 55.300 0.262 0.000 1.119 357 M CB -0.037 32.680 32.600 0.194 0.000 1.377 357 M HN 0.115 nan 8.290 nan 0.000 0.415 358 I N 0.736 121.399 120.570 0.156 0.000 2.226 358 I HA -0.343 3.828 4.170 0.001 0.000 0.245 358 I C 1.841 178.000 176.117 0.070 0.000 1.100 358 I CA 1.060 62.412 61.300 0.088 0.000 1.374 358 I CB -0.745 37.284 38.000 0.048 0.000 1.057 358 I HN 0.388 nan 8.210 nan 0.000 0.413 359 N N 0.215 118.973 118.700 0.096 0.000 2.120 359 N HA -0.248 4.492 4.740 0.001 0.000 0.188 359 N C 1.450 177.022 175.510 0.104 0.000 1.024 359 N CA 1.395 54.499 53.050 0.091 0.000 0.852 359 N CB -0.584 37.969 38.487 0.111 0.000 1.003 359 N HN 0.523 nan 8.380 nan 0.000 0.424 360 W N 2.115 123.407 121.300 -0.013 0.000 2.354 360 W HA -0.067 4.596 4.660 0.004 0.000 0.315 360 W C 2.350 178.789 176.519 -0.132 0.000 1.206 360 W CA 2.275 59.592 57.345 -0.047 0.000 1.290 360 W CB -0.636 28.802 29.460 -0.037 0.000 1.152 360 W HN 0.068 nan 8.180 nan 0.000 0.489 361 A N 0.994 123.516 122.820 -0.497 0.000 1.917 361 A HA -0.240 4.080 4.320 0.001 0.000 0.219 361 A C 1.990 179.101 177.584 -0.789 0.000 1.182 361 A CA 2.061 53.416 52.037 -1.138 0.000 0.633 361 A CB -0.820 17.559 19.000 -1.036 0.000 0.819 361 A HN 0.246 nan 8.150 nan 0.000 0.448 362 K N -0.315 119.917 120.400 -0.279 0.000 2.280 362 K HA -0.074 4.246 4.320 0.001 0.000 0.202 362 K C 1.611 178.169 176.600 -0.071 0.000 1.047 362 K CA 1.085 57.368 56.287 -0.007 0.000 0.942 362 K CB -0.213 32.310 32.500 0.039 0.000 0.739 362 K HN 0.554 nan 8.250 nan 0.000 0.457 363 R N 0.320 120.699 120.500 -0.202 0.000 2.362 363 R HA 0.130 4.470 4.340 0.001 0.000 0.227 363 R C 0.025 176.182 176.300 -0.238 0.000 0.905 363 R CA -0.130 55.875 56.100 -0.159 0.000 1.067 363 R CB 0.604 30.846 30.300 -0.096 0.000 1.078 363 R HN -0.161 nan 8.270 nan 0.000 0.516 364 V N 4.112 123.778 119.914 -0.413 0.000 2.439 364 V HA 0.107 4.227 4.120 0.001 0.000 0.271 364 V C -2.075 173.934 176.094 -0.140 0.000 1.040 364 V CA -1.702 60.373 62.300 -0.375 0.000 1.002 364 V CB 0.731 32.175 31.823 -0.633 0.000 1.000 364 V HN -0.024 nan 8.190 nan 0.000 0.477 365 P HA 0.150 nan 4.420 nan 0.000 0.260 365 P C 1.032 178.343 177.300 0.017 0.000 1.172 365 P CA 1.558 64.643 63.100 -0.025 0.000 0.760 365 P CB 0.427 32.107 31.700 -0.033 0.000 0.773 366 G N 2.576 111.427 108.800 0.085 0.000 2.258 366 G HA2 -0.372 3.589 3.960 0.001 0.000 0.233 366 G HA3 -0.372 3.589 3.960 0.001 0.000 0.233 366 G C 0.846 175.879 174.900 0.222 0.000 1.006 366 G CA 0.163 45.387 45.100 0.206 0.000 0.620 366 G HN 0.485 nan 8.290 nan 0.000 0.511 367 F N 2.333 122.273 119.950 -0.017 0.000 2.113 367 F HA 0.037 4.562 4.527 -0.002 0.000 0.297 367 F C 2.687 178.472 175.800 -0.026 0.000 1.103 367 F CA 2.835 60.809 58.000 -0.042 0.000 1.248 367 F CB -0.210 38.707 39.000 -0.138 0.000 0.999 367 F HN 0.450 nan 8.300 nan 0.000 0.475 368 V N -2.580 117.353 119.914 0.032 0.000 3.380 368 V HA -0.090 4.030 4.120 0.001 0.000 0.268 368 V C 1.340 177.364 176.094 -0.116 0.000 1.168 368 V CA 1.525 63.783 62.300 -0.068 0.000 1.156 368 V CB -0.940 30.891 31.823 0.014 0.000 0.785 368 V HN 0.202 nan 8.190 nan 0.000 0.487 369 D N 0.926 121.262 120.400 -0.106 0.000 2.312 369 D HA 0.142 4.782 4.640 0.001 0.000 0.211 369 D C 0.957 177.112 176.300 -0.240 0.000 0.964 369 D CA 0.525 54.416 54.000 -0.182 0.000 0.877 369 D CB 0.107 40.751 40.800 -0.260 0.000 0.924 369 D HN 0.454 nan 8.370 nan 0.000 0.515 370 L N 1.001 122.082 121.223 -0.237 0.000 2.456 370 L HA 0.143 4.483 4.340 0.001 0.000 0.257 370 L C 1.229 177.968 176.870 -0.217 0.000 1.162 370 L CA -0.607 54.091 54.840 -0.238 0.000 0.808 370 L CB 0.486 42.372 42.059 -0.289 0.000 1.136 370 L HN -0.054 nan 8.230 nan 0.000 0.466 371 T N -1.238 113.213 114.554 -0.172 0.000 2.903 371 T HA 0.035 4.386 4.350 0.001 0.000 0.314 371 T C 0.972 175.606 174.700 -0.111 0.000 1.078 371 T CA -0.568 61.462 62.100 -0.117 0.000 1.114 371 T CB 0.820 69.645 68.868 -0.071 0.000 0.987 371 T HN 0.498 nan 8.240 nan 0.000 0.548 372 L N 1.137 122.322 121.223 -0.064 0.000 2.013 372 L HA -0.162 4.178 4.340 0.001 0.000 0.212 372 L C 2.632 179.493 176.870 -0.014 0.000 1.073 372 L CA 2.201 57.010 54.840 -0.051 0.000 0.753 372 L CB -1.154 40.895 42.059 -0.017 0.000 0.890 372 L HN 0.992 nan 8.230 nan 0.000 0.432 373 H N -0.875 118.178 119.070 -0.027 0.000 2.352 373 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 373 H C 1.564 176.939 175.328 0.078 0.000 1.097 373 H CA 2.110 58.193 56.048 0.058 0.000 1.311 373 H CB 0.043 29.849 29.762 0.074 0.000 1.377 373 H HN 0.428 nan 8.280 nan 0.000 0.504 374 D N 0.469 120.845 120.400 -0.040 0.000 2.144 374 D HA -0.107 4.534 4.640 0.001 0.000 0.200 374 D C 2.454 178.766 176.300 0.019 0.000 0.978 374 D CA 0.675 54.657 54.000 -0.032 0.000 0.833 374 D CB -0.213 40.497 40.800 -0.150 0.000 0.961 374 D HN 0.553 nan 8.370 nan 0.000 0.470 375 Q N 0.205 119.911 119.800 -0.157 0.000 2.061 375 Q HA -0.108 4.232 4.340 0.001 0.000 0.204 375 Q C 2.364 178.404 176.000 0.068 0.000 0.984 375 Q CA 0.953 56.614 55.803 -0.236 0.000 0.846 375 Q CB -0.006 28.491 28.738 -0.403 0.000 0.902 375 Q HN 0.144 nan 8.270 nan 0.000 0.421 376 V N 0.630 120.514 119.914 -0.049 0.000 2.343 376 V HA -0.296 3.824 4.120 0.001 0.000 0.247 376 V C 2.326 178.398 176.094 -0.037 0.000 1.051 376 V CA 2.060 64.278 62.300 -0.137 0.000 1.036 376 V CB -0.807 30.722 31.823 -0.491 0.000 0.654 376 V HN 0.533 nan 8.190 nan 0.000 0.451 377 H N -0.031 119.002 119.070 -0.062 0.000 2.353 377 H HA -0.109 4.447 4.556 0.000 0.000 0.300 377 H C 2.235 177.617 175.328 0.089 0.000 1.090 377 H CA 1.907 57.989 56.048 0.057 0.000 1.327 377 H CB -0.023 29.813 29.762 0.123 0.000 1.383 377 H HN 0.349 nan 8.280 nan 0.000 0.508 378 L N 0.240 121.599 121.223 0.227 0.000 2.046 378 L HA -0.198 4.142 4.340 0.001 0.000 0.208 378 L C 2.934 179.890 176.870 0.142 0.000 1.077 378 L CA 0.857 55.806 54.840 0.181 0.000 0.747 378 L CB -0.384 41.870 42.059 0.325 0.000 0.896 378 L HN 0.235 nan 8.230 nan 0.000 0.432 379 L N -0.495 120.843 121.223 0.192 0.000 2.109 379 L HA -0.184 4.156 4.340 0.001 0.000 0.207 379 L C 2.598 179.602 176.870 0.224 0.000 1.086 379 L CA 1.019 55.976 54.840 0.194 0.000 0.760 379 L CB -0.343 41.825 42.059 0.180 0.000 0.910 379 L HN 0.302 nan 8.230 nan 0.000 0.437 380 E N -0.199 120.083 120.200 0.137 0.000 2.153 380 E HA -0.250 4.100 4.350 0.001 0.000 0.194 380 E C 2.215 178.949 176.600 0.224 0.000 0.988 380 E CA 1.463 57.986 56.400 0.204 0.000 0.811 380 E CB 0.105 29.858 29.700 0.088 0.000 0.746 380 E HN 0.450 nan 8.360 nan 0.000 0.466 381 S N -0.661 115.044 115.700 0.009 0.000 2.425 381 S HA 0.122 4.592 4.470 0.001 0.000 0.225 381 S C 1.846 176.412 174.600 -0.058 0.000 1.024 381 S CA 0.529 58.690 58.200 -0.065 0.000 0.951 381 S CB 0.450 63.536 63.200 -0.190 0.000 0.796 381 S HN 0.302 nan 8.310 nan 0.000 0.498 382 A N 1.206 124.036 122.820 0.016 0.000 2.252 382 A HA 0.274 4.594 4.320 0.001 0.000 0.213 382 A C 1.849 179.425 177.584 -0.015 0.000 1.188 382 A CA 0.202 52.234 52.037 -0.008 0.000 0.863 382 A CB -0.900 18.135 19.000 0.058 0.000 0.893 382 A HN 0.870 nan 8.150 nan 0.000 0.495 383 W N -0.467 120.846 121.300 0.023 0.000 2.338 383 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 383 W C 1.171 177.705 176.519 0.025 0.000 1.212 383 W CA 1.278 58.642 57.345 0.031 0.000 1.264 383 W CB -1.011 28.469 29.460 0.033 0.000 1.142 383 W HN 0.291 nan 8.180 nan 0.000 0.512 384 L N 1.828 122.469 121.223 -0.970 0.000 2.109 384 L HA -0.042 4.298 4.340 0.001 0.000 0.207 384 L C 2.542 179.211 176.870 -0.335 0.000 1.086 384 L CA 1.936 56.277 54.840 -0.831 0.000 0.760 384 L CB -0.881 40.423 42.059 -1.258 0.000 0.910 384 L HN -0.044 nan 8.230 nan 0.000 0.437 385 E N -0.400 119.635 120.200 -0.275 0.000 2.110 385 E HA -0.231 4.119 4.350 0.001 0.000 0.193 385 E C 2.233 178.796 176.600 -0.061 0.000 0.988 385 E CA 1.641 57.961 56.400 -0.132 0.000 0.804 385 E CB -0.184 29.459 29.700 -0.095 0.000 0.745 385 E HN 0.548 nan 8.360 nan 0.000 0.458 386 I N 0.930 121.471 120.570 -0.048 0.000 2.202 386 I HA -0.261 3.909 4.170 0.001 0.000 0.242 386 I C 2.330 178.426 176.117 -0.035 0.000 1.091 386 I CA 0.845 62.113 61.300 -0.054 0.000 1.368 386 I CB -0.180 37.793 38.000 -0.045 0.000 1.058 386 I HN 0.106 nan 8.210 nan 0.000 0.410 387 L N -0.212 121.025 121.223 0.024 0.000 2.042 387 L HA -0.273 4.067 4.340 0.001 0.000 0.210 387 L C 2.650 179.543 176.870 0.038 0.000 1.076 387 L CA 1.654 56.532 54.840 0.062 0.000 0.749 387 L CB -0.472 41.674 42.059 0.145 0.000 0.893 387 L HN 0.310 nan 8.230 nan 0.000 0.432 388 M N -0.878 118.726 119.600 0.007 0.000 2.132 388 M HA -0.218 4.262 4.480 0.001 0.000 0.263 388 M C 2.366 178.692 176.300 0.044 0.000 1.065 388 M CA 1.703 57.001 55.300 -0.004 0.000 1.122 388 M CB -0.226 32.349 32.600 -0.042 0.000 1.365 388 M HN 0.213 nan 8.290 nan 0.000 0.411 389 I N 0.125 120.753 120.570 0.097 0.000 2.315 389 I HA -0.175 3.995 4.170 0.001 0.000 0.248 389 I C 2.218 178.550 176.117 0.358 0.000 1.117 389 I CA 1.390 62.842 61.300 0.253 0.000 1.404 389 I CB -0.373 37.782 38.000 0.257 0.000 1.071 389 I HN 0.299 nan 8.210 nan 0.000 0.419 390 G N 1.100 110.050 108.800 0.250 0.000 2.446 390 G HA2 -0.322 3.638 3.960 0.001 0.000 0.217 390 G HA3 -0.322 3.638 3.960 0.001 0.000 0.217 390 G C 1.573 176.542 174.900 0.116 0.000 1.168 390 G CA 1.029 46.275 45.100 0.245 0.000 0.771 390 G HN 0.413 nan 8.290 nan 0.000 0.551 391 L N 0.797 122.032 121.223 0.020 0.000 2.012 391 L HA -0.044 4.296 4.340 0.001 0.000 0.210 391 L C 2.904 179.702 176.870 -0.120 0.000 1.073 391 L CA 1.612 56.377 54.840 -0.125 0.000 0.748 391 L CB -0.600 41.306 42.059 -0.255 0.000 0.891 391 L HN 0.080 nan 8.230 nan 0.000 0.431 392 V N -0.603 119.300 119.914 -0.020 0.000 2.343 392 V HA -0.327 3.793 4.120 0.001 0.000 0.247 392 V C 2.207 178.369 176.094 0.114 0.000 1.051 392 V CA 2.210 64.526 62.300 0.027 0.000 1.036 392 V CB -1.034 30.844 31.823 0.092 0.000 0.654 392 V HN 0.775 nan 8.190 nan 0.000 0.451 393 W N 2.584 123.845 121.300 -0.066 0.000 2.335 393 W HA -0.246 4.415 4.660 0.002 0.000 0.311 393 W C 2.574 178.935 176.519 -0.264 0.000 1.213 393 W CA 2.192 59.354 57.345 -0.305 0.000 1.274 393 W CB -0.126 28.742 29.460 -0.986 0.000 1.148 393 W HN 0.307 nan 8.180 nan 0.000 0.498 394 R N 0.033 120.345 120.500 -0.313 0.000 2.307 394 R HA 0.067 4.407 4.340 0.001 0.000 0.199 394 R C 1.633 177.795 176.300 -0.229 0.000 1.000 394 R CA 1.279 57.156 56.100 -0.373 0.000 1.023 394 R CB -0.678 29.505 30.300 -0.195 0.000 0.908 394 R HN -0.095 nan 8.270 nan 0.000 0.473 395 S N 0.887 116.472 115.700 -0.191 0.000 2.575 395 S HA 0.094 4.564 4.470 0.001 0.000 0.215 395 S C 1.498 176.039 174.600 -0.098 0.000 0.966 395 S CA -0.019 58.119 58.200 -0.104 0.000 0.911 395 S CB 0.072 63.163 63.200 -0.181 0.000 0.780 395 S HN 0.276 nan 8.310 nan 0.000 0.514 396 M N 1.515 120.990 119.600 -0.209 0.000 2.149 396 M HA -0.109 4.371 4.480 0.001 0.000 0.261 396 M C 0.770 176.937 176.300 -0.222 0.000 1.064 396 M CA 1.572 56.752 55.300 -0.199 0.000 1.102 396 M CB -0.055 32.361 32.600 -0.308 0.000 1.369 396 M HN 0.175 nan 8.290 nan 0.000 0.408 397 E N -0.797 119.201 120.200 -0.336 0.000 2.349 397 E HA 0.047 4.397 4.350 0.001 0.000 0.201 397 E C -0.710 175.489 176.600 -0.668 0.000 1.087 397 E CA -0.060 56.077 56.400 -0.437 0.000 1.128 397 E CB 0.110 29.518 29.700 -0.487 0.000 1.188 397 E HN 0.472 nan 8.360 nan 0.000 0.445 398 H N 0.807 119.792 119.070 -0.141 0.000 2.439 398 H HA 0.167 4.723 4.556 0.000 0.000 0.228 398 H C -2.505 172.764 175.328 -0.098 0.000 1.423 398 H CA -2.109 53.870 56.048 -0.115 0.000 1.386 398 H CB 0.346 30.031 29.762 -0.129 0.000 1.641 398 H HN 0.134 nan 8.280 nan 0.000 0.508 399 P HA -0.038 nan 4.420 nan 0.000 0.261 399 P C 1.241 178.537 177.300 -0.006 0.000 1.173 399 P CA 1.379 64.463 63.100 -0.026 0.000 0.760 399 P CB 0.769 32.447 31.700 -0.037 0.000 0.783 400 G N 2.049 110.843 108.800 -0.010 0.000 2.179 400 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 400 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 400 G C 0.007 174.907 174.900 0.001 0.000 0.977 400 G CA 0.272 45.373 45.100 0.001 0.000 0.641 400 G HN 0.617 nan 8.290 nan 0.000 0.533 401 K N -0.675 119.715 120.400 -0.016 0.000 2.435 401 K HA 0.751 5.072 4.320 0.001 0.000 0.251 401 K C -0.656 175.867 176.600 -0.128 0.000 0.954 401 K CA -0.937 55.323 56.287 -0.045 0.000 0.820 401 K CB 2.112 34.592 32.500 -0.034 0.000 1.292 401 K HN 0.071 nan 8.250 nan 0.000 0.436 402 L N 2.784 123.881 121.223 -0.211 0.000 2.298 402 L HA 0.345 4.685 4.340 0.001 0.000 0.284 402 L C -0.659 175.967 176.870 -0.407 0.000 1.013 402 L CA -0.941 53.642 54.840 -0.428 0.000 0.824 402 L CB 1.225 42.825 42.059 -0.766 0.000 1.221 402 L HN 0.354 nan 8.230 nan 0.000 0.418 403 L N 3.632 124.616 121.223 -0.399 0.000 2.399 403 L HA 0.223 4.563 4.340 0.001 0.000 0.257 403 L C 0.578 177.277 176.870 -0.284 0.000 1.236 403 L CA 0.496 55.144 54.840 -0.320 0.000 1.144 403 L CB -0.387 41.469 42.059 -0.338 0.000 1.379 403 L HN 0.401 nan 8.230 nan 0.000 0.414 404 F N 2.124 121.980 119.950 -0.157 0.000 2.171 404 F HA 0.066 4.593 4.527 0.000 0.000 0.300 404 F C 1.473 177.210 175.800 -0.105 0.000 1.090 404 F CA 1.096 59.031 58.000 -0.109 0.000 1.293 404 F CB -0.197 38.758 39.000 -0.074 0.000 1.013 404 F HN 0.543 nan 8.300 nan 0.000 0.486 405 A N -1.815 121.027 122.820 0.037 0.000 2.612 405 A HA 0.518 4.839 4.320 0.001 0.000 0.293 405 A C -2.130 175.335 177.584 -0.199 0.000 1.075 405 A CA -1.068 50.903 52.037 -0.109 0.000 0.680 405 A CB 0.431 19.404 19.000 -0.044 0.000 1.279 405 A HN -0.171 nan 8.150 nan 0.000 0.411 406 P HA -0.110 nan 4.420 nan 0.000 0.219 406 P C 0.648 177.881 177.300 -0.112 0.000 1.146 406 P CA 1.679 64.601 63.100 -0.297 0.000 0.808 406 P CB 0.088 31.530 31.700 -0.429 0.000 0.779 407 N N -0.978 117.705 118.700 -0.029 0.000 2.238 407 N HA 0.096 4.836 4.740 0.001 0.000 0.222 407 N C -0.244 175.375 175.510 0.181 0.000 1.133 407 N CA -0.059 53.084 53.050 0.154 0.000 0.854 407 N CB -0.065 38.605 38.487 0.305 0.000 1.041 407 N HN 0.068 nan 8.380 nan 0.000 0.510 408 L N 0.690 121.956 121.223 0.071 0.000 2.457 408 L HA 0.465 4.805 4.340 0.001 0.000 0.259 408 L C -1.619 175.269 176.870 0.030 0.000 1.377 408 L CA -0.245 54.629 54.840 0.056 0.000 0.887 408 L CB 0.957 43.082 42.059 0.108 0.000 1.085 408 L HN 0.049 nan 8.230 nan 0.000 0.509 409 L N 3.870 125.065 121.223 -0.046 0.000 2.265 409 L HA 0.573 4.914 4.340 0.001 0.000 0.289 409 L C -1.010 175.840 176.870 -0.033 0.000 1.033 409 L CA -0.362 54.428 54.840 -0.083 0.000 0.814 409 L CB 1.069 43.023 42.059 -0.175 0.000 1.203 409 L HN 0.455 nan 8.230 nan 0.000 0.423 410 L N 3.218 124.471 121.223 0.051 0.000 2.342 410 L HA 0.501 4.841 4.340 0.001 0.000 0.271 410 L C -0.674 176.262 176.870 0.111 0.000 1.008 410 L CA -0.978 53.935 54.840 0.121 0.000 0.818 410 L CB 2.058 44.298 42.059 0.302 0.000 1.296 410 L HN 0.543 nan 8.230 nan 0.000 0.427 411 D N 0.281 120.760 120.400 0.133 0.000 2.487 411 D HA 0.247 4.887 4.640 0.001 0.000 0.262 411 D C 0.909 177.356 176.300 0.245 0.000 1.130 411 D CA -0.803 53.276 54.000 0.132 0.000 1.038 411 D CB 0.914 41.758 40.800 0.073 0.000 1.142 411 D HN 0.408 nan 8.370 nan 0.000 0.575 412 R N -0.284 120.336 120.500 0.199 0.000 2.112 412 R HA -0.210 4.130 4.340 0.001 0.000 0.242 412 R C 1.196 177.584 176.300 0.146 0.000 1.137 412 R CA 1.859 58.092 56.100 0.222 0.000 0.944 412 R CB -0.367 30.007 30.300 0.124 0.000 0.857 412 R HN 0.482 nan 8.270 nan 0.000 0.435 413 N N 0.636 119.390 118.700 0.091 0.000 2.453 413 N HA -0.134 4.606 4.740 0.001 0.000 0.183 413 N C 0.867 176.393 175.510 0.025 0.000 1.041 413 N CA 0.925 53.998 53.050 0.038 0.000 0.900 413 N CB 0.014 38.521 38.487 0.034 0.000 0.961 413 N HN 0.501 nan 8.380 nan 0.000 0.443 414 Q N -0.341 119.508 119.800 0.082 0.000 2.322 414 Q HA 0.147 4.488 4.340 0.001 0.000 0.203 414 Q C 1.245 177.229 176.000 -0.027 0.000 0.923 414 Q CA -0.059 55.797 55.803 0.088 0.000 0.949 414 Q CB 0.342 29.187 28.738 0.178 0.000 1.039 414 Q HN 0.290 nan 8.270 nan 0.000 0.496 415 G N 0.102 108.748 108.800 -0.257 0.000 3.159 415 G HA2 -0.013 3.947 3.960 0.001 0.000 0.232 415 G HA3 -0.013 3.947 3.960 0.001 0.000 0.232 415 G C 1.041 175.691 174.900 -0.417 0.000 1.116 415 G CA -0.220 44.447 45.100 -0.722 0.000 0.767 415 G HN 0.116 nan 8.290 nan 0.000 0.547 416 K N 0.663 120.927 120.400 -0.227 0.000 2.439 416 K HA 0.049 4.369 4.320 0.001 0.000 0.197 416 K C 2.419 178.934 176.600 -0.142 0.000 1.041 416 K CA 0.591 56.781 56.287 -0.162 0.000 0.970 416 K CB 0.118 32.561 32.500 -0.096 0.000 0.773 416 K HN 0.214 nan 8.250 nan 0.000 0.479 417 S N 0.476 116.091 115.700 -0.142 0.000 2.442 417 S HA -0.053 4.417 4.470 0.001 0.000 0.236 417 S C 0.623 175.146 174.600 -0.129 0.000 1.007 417 S CA 0.508 58.636 58.200 -0.120 0.000 0.965 417 S CB 0.172 63.303 63.200 -0.115 0.000 0.773 417 S HN -0.025 nan 8.310 nan 0.000 0.504 418 V N 1.139 120.954 119.914 -0.166 0.000 2.823 418 V HA 0.400 4.520 4.120 0.001 0.000 0.312 418 V C -0.195 175.785 176.094 -0.189 0.000 1.072 418 V CA -1.185 61.020 62.300 -0.159 0.000 0.937 418 V CB 1.850 33.581 31.823 -0.154 0.000 1.013 418 V HN 0.275 nan 8.190 nan 0.000 0.430 419 E N 1.729 121.824 120.200 -0.174 0.000 2.376 419 E HA 0.374 4.724 4.350 0.001 0.000 0.266 419 E C 1.213 177.573 176.600 -0.400 0.000 1.009 419 E CA 1.010 57.284 56.400 -0.210 0.000 0.902 419 E CB 0.588 30.204 29.700 -0.140 0.000 0.972 419 E HN 1.069 nan 8.360 nan 0.000 0.439 420 G N 4.198 112.764 108.800 -0.389 0.000 2.212 420 G HA2 -0.395 3.566 3.960 0.001 0.000 0.266 420 G HA3 -0.395 3.566 3.960 0.001 0.000 0.266 420 G C 0.769 175.468 174.900 -0.336 0.000 0.978 420 G CA 0.692 45.467 45.100 -0.541 0.000 0.632 420 G HN 0.652 nan 8.290 nan 0.000 0.537 421 M N 0.099 119.514 119.600 -0.309 0.000 2.132 421 M HA 0.151 4.631 4.480 0.001 0.000 0.263 421 M C 2.452 178.559 176.300 -0.322 0.000 1.065 421 M CA 2.357 57.478 55.300 -0.298 0.000 1.122 421 M CB -0.158 32.188 32.600 -0.423 0.000 1.365 421 M HN 0.283 nan 8.290 nan 0.000 0.411 422 V N 0.630 120.367 119.914 -0.295 0.000 2.490 422 V HA -0.276 3.845 4.120 0.001 0.000 0.250 422 V C 2.117 178.208 176.094 -0.004 0.000 1.061 422 V CA 2.449 64.636 62.300 -0.188 0.000 1.064 422 V CB -0.561 31.186 31.823 -0.126 0.000 0.670 422 V HN 0.657 nan 8.190 nan 0.000 0.461 423 E N -0.382 119.815 120.200 -0.006 0.000 2.072 423 E HA -0.200 4.150 4.350 0.001 0.000 0.191 423 E C 2.164 178.831 176.600 0.111 0.000 0.985 423 E CA 1.782 58.216 56.400 0.056 0.000 0.801 423 E CB -0.180 29.550 29.700 0.049 0.000 0.750 423 E HN 0.695 nan 8.360 nan 0.000 0.452 424 I N 0.126 120.773 120.570 0.129 0.000 2.252 424 I HA -0.224 3.946 4.170 0.001 0.000 0.245 424 I C 2.095 178.391 176.117 0.297 0.000 1.102 424 I CA 0.838 62.247 61.300 0.183 0.000 1.385 424 I CB -0.298 37.819 38.000 0.196 0.000 1.064 424 I HN 0.158 nan 8.210 nan 0.000 0.414 425 F N 1.263 121.248 119.950 0.058 0.000 2.091 425 F HA -0.315 4.213 4.527 0.001 0.000 0.299 425 F C 2.361 178.186 175.800 0.041 0.000 1.103 425 F CA 1.027 59.069 58.000 0.069 0.000 1.228 425 F CB -0.261 38.788 39.000 0.082 0.000 0.984 425 F HN 0.152 nan 8.300 nan 0.000 0.477 426 D N 0.034 120.579 120.400 0.241 0.000 2.144 426 D HA -0.178 4.462 4.640 0.001 0.000 0.199 426 D C 2.238 178.608 176.300 0.118 0.000 0.984 426 D CA 1.303 55.388 54.000 0.141 0.000 0.834 426 D CB -0.295 40.572 40.800 0.112 0.000 0.955 426 D HN 0.308 nan 8.370 nan 0.000 0.465 427 M N -0.188 119.497 119.600 0.142 0.000 2.200 427 M HA -0.061 4.419 4.480 0.001 0.000 0.265 427 M C 2.291 178.681 176.300 0.150 0.000 1.066 427 M CA 0.815 56.229 55.300 0.191 0.000 1.127 427 M CB -0.126 32.572 32.600 0.163 0.000 1.379 427 M HN -0.017 nan 8.290 nan 0.000 0.420 428 L N 0.109 121.364 121.223 0.053 0.000 2.046 428 L HA -0.203 4.137 4.340 0.001 0.000 0.208 428 L C 2.358 179.191 176.870 -0.062 0.000 1.077 428 L CA 1.109 55.927 54.840 -0.037 0.000 0.747 428 L CB -0.591 41.398 42.059 -0.116 0.000 0.896 428 L HN 0.302 nan 8.230 nan 0.000 0.432 429 L N -0.508 120.690 121.223 -0.041 0.000 2.046 429 L HA -0.221 4.119 4.340 0.001 0.000 0.208 429 L C 2.840 179.685 176.870 -0.040 0.000 1.077 429 L CA 1.199 56.010 54.840 -0.048 0.000 0.747 429 L CB -0.714 41.339 42.059 -0.010 0.000 0.896 429 L HN 0.264 nan 8.230 nan 0.000 0.432 430 A N -0.560 122.253 122.820 -0.011 0.000 1.933 430 A HA -0.176 4.144 4.320 0.001 0.000 0.218 430 A C 2.340 179.866 177.584 -0.096 0.000 1.175 430 A CA 2.191 54.204 52.037 -0.040 0.000 0.628 430 A CB -0.778 18.206 19.000 -0.028 0.000 0.814 430 A HN 0.402 nan 8.150 nan 0.000 0.444 431 T N -0.792 113.710 114.554 -0.087 0.000 2.777 431 T HA -0.103 4.247 4.350 0.001 0.000 0.266 431 T C 2.245 176.714 174.700 -0.386 0.000 1.040 431 T CA 1.541 63.492 62.100 -0.248 0.000 1.141 431 T CB -0.303 68.452 68.868 -0.188 0.000 0.868 431 T HN 0.477 nan 8.240 nan 0.000 0.444 432 S N 0.888 116.465 115.700 -0.204 0.000 2.368 432 S HA -0.123 4.347 4.470 0.001 0.000 0.225 432 S C 2.368 176.939 174.600 -0.049 0.000 1.030 432 S CA 1.488 59.627 58.200 -0.100 0.000 0.999 432 S CB -0.510 62.643 63.200 -0.078 0.000 0.844 432 S HN 0.450 nan 8.310 nan 0.000 0.459 433 S N 1.154 116.814 115.700 -0.066 0.000 2.370 433 S HA -0.109 4.361 4.470 0.001 0.000 0.226 433 S C 1.908 176.497 174.600 -0.017 0.000 1.033 433 S CA 1.470 59.648 58.200 -0.037 0.000 1.011 433 S CB -0.450 62.724 63.200 -0.042 0.000 0.852 433 S HN 0.476 nan 8.310 nan 0.000 0.457 434 R N 1.125 121.588 120.500 -0.062 0.000 2.073 434 R HA -0.004 4.336 4.340 0.001 0.000 0.234 434 R C 1.717 178.101 176.300 0.140 0.000 1.134 434 R CA 1.510 57.597 56.100 -0.022 0.000 0.952 434 R CB -1.000 29.229 30.300 -0.119 0.000 0.850 434 R HN 0.313 nan 8.270 nan 0.000 0.433 435 F N 0.757 120.729 119.950 0.037 0.000 2.134 435 F HA -0.034 4.494 4.527 0.001 0.000 0.299 435 F C 2.419 178.238 175.800 0.031 0.000 1.097 435 F CA 1.433 59.470 58.000 0.062 0.000 1.264 435 F CB -0.925 38.134 39.000 0.099 0.000 1.001 435 F HN 0.130 nan 8.300 nan 0.000 0.479 436 R N 0.085 120.697 120.500 0.186 0.000 2.081 436 R HA -0.207 4.133 4.340 0.001 0.000 0.235 436 R C 2.318 178.651 176.300 0.055 0.000 1.131 436 R CA 1.599 57.738 56.100 0.064 0.000 0.960 436 R CB -0.402 29.901 30.300 0.005 0.000 0.856 436 R HN 0.279 nan 8.270 nan 0.000 0.436 437 M N -0.228 119.409 119.600 0.063 0.000 2.229 437 M HA -0.120 4.360 4.480 0.001 0.000 0.264 437 M C 1.601 177.936 176.300 0.058 0.000 1.063 437 M CA 1.579 56.905 55.300 0.044 0.000 1.114 437 M CB 0.202 32.822 32.600 0.033 0.000 1.387 437 M HN 0.196 nan 8.290 nan 0.000 0.420 438 M N -0.382 119.278 119.600 0.100 0.000 2.556 438 M HA 0.022 4.503 4.480 0.001 0.000 0.245 438 M C 0.387 176.731 176.300 0.074 0.000 1.128 438 M CA 0.126 55.483 55.300 0.095 0.000 1.069 438 M CB -0.111 32.575 32.600 0.142 0.000 1.469 438 M HN 0.318 nan 8.290 nan 0.000 0.494 439 N N 2.273 121.015 118.700 0.071 0.000 2.738 439 N HA -0.160 4.581 4.740 0.001 0.000 0.249 439 N C -0.785 174.764 175.510 0.066 0.000 1.047 439 N CA 0.202 53.283 53.050 0.051 0.000 0.707 439 N CB -0.875 37.630 38.487 0.029 0.000 0.937 439 N HN 0.272 nan 8.380 nan 0.000 0.545 440 L N 1.223 122.498 121.223 0.086 0.000 2.525 440 L HA 0.031 4.371 4.340 0.001 0.000 0.278 440 L C 0.594 177.566 176.870 0.169 0.000 1.218 440 L CA 0.868 55.745 54.840 0.062 0.000 0.878 440 L CB 0.607 42.614 42.059 -0.087 0.000 1.127 440 L HN 0.133 nan 8.230 nan 0.000 0.492 441 Q N 3.414 123.276 119.800 0.102 0.000 2.214 441 Q HA 0.298 4.639 4.340 0.001 0.000 0.251 441 Q C 1.046 177.075 176.000 0.048 0.000 0.936 441 Q CA 0.272 56.157 55.803 0.137 0.000 0.894 441 Q CB 1.367 30.142 28.738 0.062 0.000 1.252 441 Q HN 0.891 nan 8.270 nan 0.000 0.448 442 G N 1.593 110.467 108.800 0.123 0.000 2.469 442 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 442 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 442 G C 0.927 175.751 174.900 -0.126 0.000 1.136 442 G CA 0.961 45.985 45.100 -0.128 0.000 0.759 442 G HN 0.526 nan 8.290 nan 0.000 0.562 443 E N 0.648 120.823 120.200 -0.041 0.000 2.106 443 E HA -0.005 4.345 4.350 0.001 0.000 0.192 443 E C 2.420 178.974 176.600 -0.077 0.000 0.984 443 E CA 1.081 57.457 56.400 -0.040 0.000 0.806 443 E CB -0.182 29.519 29.700 0.001 0.000 0.750 443 E HN 0.621 nan 8.360 nan 0.000 0.458 444 E N -0.228 119.924 120.200 -0.080 0.000 2.072 444 E HA -0.145 4.205 4.350 0.001 0.000 0.191 444 E C 1.797 178.297 176.600 -0.166 0.000 0.985 444 E CA 0.763 57.106 56.400 -0.094 0.000 0.801 444 E CB -0.240 29.418 29.700 -0.070 0.000 0.750 444 E HN 0.246 nan 8.360 nan 0.000 0.452 445 F N 2.005 121.695 119.950 -0.434 0.000 2.126 445 F HA -0.232 4.295 4.527 0.001 0.000 0.299 445 F C 2.189 177.746 175.800 -0.405 0.000 1.096 445 F CA 1.602 59.251 58.000 -0.585 0.000 1.255 445 F CB -0.443 37.829 39.000 -1.214 0.000 0.997 445 F HN -0.080 nan 8.300 nan 0.000 0.479 446 V N -1.757 117.794 119.914 -0.604 0.000 2.515 446 V HA -0.211 3.910 4.120 0.001 0.000 0.250 446 V C 2.350 178.258 176.094 -0.309 0.000 1.058 446 V CA 1.603 63.575 62.300 -0.546 0.000 1.064 446 V CB -1.841 29.851 31.823 -0.219 0.000 0.675 446 V HN 0.517 nan 8.190 nan 0.000 0.461 447 C N 0.325 119.495 119.300 -0.218 0.000 2.429 447 C HA 0.015 4.476 4.460 0.001 0.000 0.277 447 C C 2.753 177.665 174.990 -0.131 0.000 1.262 447 C CA 1.207 60.148 59.018 -0.127 0.000 1.733 447 C CB -1.209 26.483 27.740 -0.080 0.000 2.010 447 C HN 0.601 nan 8.230 nan 0.000 0.483 448 L N 0.591 121.704 121.223 -0.184 0.000 2.046 448 L HA -0.173 4.168 4.340 0.001 0.000 0.208 448 L C 2.743 179.531 176.870 -0.136 0.000 1.077 448 L CA 1.496 56.261 54.840 -0.125 0.000 0.747 448 L CB -0.711 41.287 42.059 -0.101 0.000 0.896 448 L HN 0.394 nan 8.230 nan 0.000 0.432 449 K N -0.280 119.939 120.400 -0.302 0.000 2.097 449 K HA -0.128 4.192 4.320 0.001 0.000 0.205 449 K C 2.246 178.888 176.600 0.070 0.000 1.050 449 K CA 1.417 57.566 56.287 -0.230 0.000 0.938 449 K CB 0.110 32.265 32.500 -0.575 0.000 0.718 449 K HN 0.163 nan 8.250 nan 0.000 0.442 450 S N 1.117 116.866 115.700 0.082 0.000 2.383 450 S HA -0.055 4.416 4.470 0.001 0.000 0.227 450 S C 1.863 176.478 174.600 0.025 0.000 1.026 450 S CA 0.859 59.110 58.200 0.086 0.000 0.981 450 S CB -0.118 63.078 63.200 -0.007 0.000 0.818 450 S HN 0.253 nan 8.310 nan 0.000 0.472 451 I N 1.306 121.879 120.570 0.004 0.000 2.226 451 I HA -0.200 3.971 4.170 0.001 0.000 0.245 451 I C 2.004 178.137 176.117 0.026 0.000 1.100 451 I CA 1.187 62.492 61.300 0.009 0.000 1.374 451 I CB -0.372 37.635 38.000 0.012 0.000 1.057 451 I HN 0.263 nan 8.210 nan 0.000 0.413 452 I N 0.182 120.775 120.570 0.037 0.000 2.163 452 I HA -0.317 3.854 4.170 0.001 0.000 0.243 452 I C 2.548 178.700 176.117 0.059 0.000 1.085 452 I CA 1.260 62.587 61.300 0.046 0.000 1.347 452 I CB -0.306 37.717 38.000 0.038 0.000 1.044 452 I HN 0.256 nan 8.210 nan 0.000 0.408 453 L N 0.644 121.927 121.223 0.100 0.000 2.042 453 L HA -0.194 4.146 4.340 0.001 0.000 0.210 453 L C 2.151 179.064 176.870 0.072 0.000 1.076 453 L CA 1.959 56.859 54.840 0.100 0.000 0.749 453 L CB -0.394 41.698 42.059 0.054 0.000 0.893 453 L HN 0.153 nan 8.230 nan 0.000 0.432 454 L N -0.808 120.438 121.223 0.038 0.000 2.307 454 L HA -0.031 4.309 4.340 0.001 0.000 0.211 454 L C 2.258 179.091 176.870 -0.062 0.000 1.099 454 L CA 0.921 55.772 54.840 0.018 0.000 0.816 454 L CB -0.462 41.591 42.059 -0.011 0.000 0.952 454 L HN 0.475 nan 8.230 nan 0.000 0.455 455 N N -0.799 117.871 118.700 -0.050 0.000 2.432 455 N HA -0.079 4.661 4.740 0.001 0.000 0.174 455 N C 1.737 177.198 175.510 -0.082 0.000 1.037 455 N CA 0.558 53.552 53.050 -0.093 0.000 0.892 455 N CB 0.416 38.907 38.487 0.008 0.000 1.049 455 N HN 0.078 nan 8.380 nan 0.000 0.442 456 S N -0.368 115.320 115.700 -0.020 0.000 2.382 456 S HA -0.040 4.430 4.470 0.001 0.000 0.228 456 S C 1.566 176.153 174.600 -0.022 0.000 1.027 456 S CA 1.320 59.525 58.200 0.008 0.000 0.991 456 S CB -0.232 62.967 63.200 -0.002 0.000 0.823 456 S HN 0.565 nan 8.310 nan 0.000 0.469 457 G N -0.219 108.527 108.800 -0.090 0.000 3.233 457 G HA2 0.175 4.135 3.960 0.001 0.000 0.234 457 G HA3 0.175 4.135 3.960 0.001 0.000 0.234 457 G C 0.968 175.667 174.900 -0.335 0.000 1.137 457 G CA -0.074 44.961 45.100 -0.108 0.000 0.763 457 G HN 0.368 nan 8.290 nan 0.000 0.549 458 V N -0.144 119.482 119.914 -0.480 0.000 2.871 458 V HA 0.082 4.202 4.120 0.001 0.000 0.256 458 V C 1.727 177.478 176.094 -0.571 0.000 1.082 458 V CA 0.934 62.782 62.300 -0.753 0.000 1.105 458 V CB -0.431 31.018 31.823 -0.624 0.000 0.713 458 V HN 0.532 nan 8.190 nan 0.000 0.473 459 Y N 0.352 120.574 120.300 -0.129 0.000 2.490 459 Y HA 0.121 4.672 4.550 0.002 0.000 0.281 459 Y C 1.921 177.808 175.900 -0.021 0.000 1.174 459 Y CA 0.709 58.794 58.100 -0.025 0.000 1.295 459 Y CB 0.007 38.475 38.460 0.014 0.000 1.062 459 Y HN 0.431 nan 8.280 nan 0.000 0.522 460 T N -3.558 111.013 114.554 0.030 0.000 3.228 460 T HA 0.230 4.581 4.350 0.001 0.000 0.278 460 T C -0.212 174.503 174.700 0.025 0.000 1.014 460 T CA -0.353 61.810 62.100 0.106 0.000 0.904 460 T CB -0.801 68.193 68.868 0.210 0.000 1.110 460 T HN -0.162 nan 8.240 nan 0.000 0.541 461 F N 1.504 121.413 119.950 -0.068 0.000 2.538 461 F HA 0.501 5.028 4.527 0.000 0.000 0.371 461 F C 1.884 177.645 175.800 -0.066 0.000 1.087 461 F CA -1.079 56.795 58.000 -0.209 0.000 1.250 461 F CB 0.442 39.356 39.000 -0.143 0.000 1.110 461 F HN 0.165 nan 8.300 nan 0.000 0.570 462 L N 1.960 123.297 121.223 0.189 0.000 2.131 462 L HA 0.049 4.389 4.340 0.001 0.000 0.206 462 L C 1.333 178.250 176.870 0.078 0.000 1.087 462 L CA 1.616 56.532 54.840 0.127 0.000 0.767 462 L CB -0.952 nan 42.059 nan 0.000 0.917 462 L HN 0.564 nan 8.230 nan 0.000 0.441 463 S N -1.932 113.796 115.700 0.045 0.000 2.672 463 S HA 0.524 4.995 4.470 0.001 0.000 0.276 463 S C 0.887 175.489 174.600 0.003 0.000 1.207 463 S CA 0.331 58.525 58.200 -0.009 0.000 1.002 463 S CB 1.432 64.587 63.200 -0.075 0.000 0.998 463 S HN 0.468 nan 8.310 nan 0.000 0.542 464 S N 1.001 116.696 115.700 -0.008 0.000 3.031 464 S HA 0.217 4.687 4.470 0.001 0.000 0.253 464 S C 0.225 174.815 174.600 -0.016 0.000 0.996 464 S CA -0.266 57.935 58.200 0.001 0.000 1.098 464 S CB -0.393 62.818 63.200 0.019 0.000 1.042 464 S HN 0.949 nan 8.310 nan 0.000 0.593 465 T N 0.180 114.711 114.554 -0.037 0.000 2.724 465 T HA 0.139 4.489 4.350 0.001 0.000 0.324 465 T C 1.416 176.092 174.700 -0.041 0.000 1.071 465 T CA -0.255 61.819 62.100 -0.043 0.000 1.061 465 T CB 0.162 68.993 68.868 -0.062 0.000 0.990 465 T HN 0.107 nan 8.240 nan 0.000 0.543 466 L N 0.553 121.754 121.223 -0.037 0.000 2.042 466 L HA -0.030 4.310 4.340 0.001 0.000 0.210 466 L C 2.601 179.443 176.870 -0.046 0.000 1.076 466 L CA 2.220 57.040 54.840 -0.033 0.000 0.749 466 L CB -1.142 40.898 42.059 -0.031 0.000 0.893 466 L HN 0.903 nan 8.230 nan 0.000 0.432 467 K N -0.754 119.608 120.400 -0.064 0.000 2.057 467 K HA -0.114 4.206 4.320 0.001 0.000 0.207 467 K C 2.054 178.588 176.600 -0.110 0.000 1.049 467 K CA 1.933 58.169 56.287 -0.085 0.000 0.931 467 K CB -0.482 31.961 32.500 -0.096 0.000 0.714 467 K HN 0.384 nan 8.250 nan 0.000 0.440 468 S N 0.589 116.215 115.700 -0.123 0.000 2.382 468 S HA -0.044 4.426 4.470 0.001 0.000 0.228 468 S C 1.738 176.282 174.600 -0.094 0.000 1.027 468 S CA 1.300 59.398 58.200 -0.170 0.000 0.991 468 S CB -0.303 62.805 63.200 -0.153 0.000 0.823 468 S HN 0.262 nan 8.310 nan 0.000 0.469 469 L N 1.226 122.425 121.223 -0.039 0.000 2.046 469 L HA -0.124 4.216 4.340 0.001 0.000 0.208 469 L C 2.479 179.357 176.870 0.013 0.000 1.077 469 L CA 1.281 56.125 54.840 0.007 0.000 0.747 469 L CB -0.627 41.438 42.059 0.010 0.000 0.896 469 L HN 0.342 nan 8.230 nan 0.000 0.432 470 E N -0.276 119.916 120.200 -0.014 0.000 2.150 470 E HA -0.180 4.171 4.350 0.001 0.000 0.193 470 E C 2.109 178.711 176.600 0.002 0.000 0.985 470 E CA 0.710 57.106 56.400 -0.006 0.000 0.814 470 E CB 0.023 29.703 29.700 -0.034 0.000 0.752 470 E HN 0.438 nan 8.360 nan 0.000 0.466 471 E N 1.298 121.469 120.200 -0.049 0.000 2.047 471 E HA -0.166 4.184 4.350 0.001 0.000 0.191 471 E C 1.951 178.570 176.600 0.032 0.000 0.987 471 E CA 1.038 57.404 56.400 -0.057 0.000 0.799 471 E CB -0.087 29.482 29.700 -0.218 0.000 0.752 471 E HN 0.224 nan 8.360 nan 0.000 0.449 472 K N 0.766 121.193 120.400 0.044 0.000 2.057 472 K HA -0.176 4.144 4.320 0.001 0.000 0.207 472 K C 1.989 178.659 176.600 0.116 0.000 1.049 472 K CA 1.527 57.878 56.287 0.108 0.000 0.931 472 K CB -0.169 32.446 32.500 0.192 0.000 0.714 472 K HN 0.036 nan 8.250 nan 0.000 0.440 473 D N 0.197 120.682 120.400 0.142 0.000 2.117 473 D HA -0.206 4.434 4.640 0.001 0.000 0.197 473 D C 1.928 178.304 176.300 0.127 0.000 0.987 473 D CA 1.276 55.369 54.000 0.155 0.000 0.829 473 D CB 0.049 40.914 40.800 0.108 0.000 0.961 473 D HN 0.253 nan 8.370 nan 0.000 0.460 474 H N -0.125 118.953 119.070 0.013 0.000 2.321 474 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 474 H C 2.057 177.373 175.328 -0.020 0.000 1.087 474 H CA 1.881 57.925 56.048 -0.007 0.000 1.319 474 H CB -0.356 29.387 29.762 -0.031 0.000 1.379 474 H HN 0.218 nan 8.280 nan 0.000 0.501 475 I N -0.143 120.374 120.570 -0.087 0.000 2.208 475 I HA -0.336 3.834 4.170 0.001 0.000 0.245 475 I C 2.228 178.202 176.117 -0.238 0.000 1.097 475 I CA 1.486 62.666 61.300 -0.199 0.000 1.363 475 I CB -0.390 37.496 38.000 -0.190 0.000 1.051 475 I HN 0.458 nan 8.210 nan 0.000 0.413 476 H N 0.762 119.804 119.070 -0.047 0.000 2.423 476 H HA -0.021 4.536 4.556 0.001 0.000 0.297 476 H C 2.410 177.705 175.328 -0.055 0.000 1.075 476 H CA 1.083 57.106 56.048 -0.041 0.000 1.342 476 H CB -0.122 29.633 29.762 -0.011 0.000 1.395 476 H HN 0.335 nan 8.280 nan 0.000 0.530 477 R N 0.059 120.573 120.500 0.024 0.000 2.092 477 R HA -0.062 4.278 4.340 0.001 0.000 0.231 477 R C 2.436 178.682 176.300 -0.089 0.000 1.119 477 R CA 1.031 57.114 56.100 -0.028 0.000 0.970 477 R CB -0.136 30.142 30.300 -0.037 0.000 0.864 477 R HN 0.060 nan 8.270 nan 0.000 0.440 478 V N 1.500 121.299 119.914 -0.191 0.000 2.358 478 V HA -0.211 3.910 4.120 0.001 0.000 0.246 478 V C 2.309 178.351 176.094 -0.087 0.000 1.047 478 V CA 1.553 63.748 62.300 -0.175 0.000 1.035 478 V CB -0.436 31.233 31.823 -0.258 0.000 0.658 478 V HN 0.263 nan 8.190 nan 0.000 0.452 479 L N -0.065 121.120 121.223 -0.064 0.000 2.042 479 L HA -0.231 4.109 4.340 0.001 0.000 0.210 479 L C 2.393 179.267 176.870 0.006 0.000 1.076 479 L CA 1.688 56.519 54.840 -0.015 0.000 0.749 479 L CB -0.739 41.332 42.059 0.020 0.000 0.893 479 L HN 0.343 nan 8.230 nan 0.000 0.432 480 D N -0.212 120.197 120.400 0.014 0.000 2.144 480 D HA -0.200 4.440 4.640 0.001 0.000 0.199 480 D C 2.145 178.446 176.300 0.002 0.000 0.984 480 D CA 1.085 55.095 54.000 0.017 0.000 0.834 480 D CB -0.019 40.793 40.800 0.019 0.000 0.955 480 D HN 0.085 nan 8.370 nan 0.000 0.465 481 K N 0.429 120.819 120.400 -0.017 0.000 2.057 481 K HA -0.020 4.301 4.320 0.001 0.000 0.207 481 K C 2.049 178.638 176.600 -0.019 0.000 1.049 481 K CA 0.680 56.953 56.287 -0.023 0.000 0.931 481 K CB -0.206 32.270 32.500 -0.041 0.000 0.714 481 K HN 0.141 nan 8.250 nan 0.000 0.440 482 I N -0.089 120.469 120.570 -0.020 0.000 2.439 482 I HA -0.228 3.943 4.170 0.001 0.000 0.251 482 I C 1.764 177.882 176.117 0.001 0.000 1.139 482 I CA 1.147 62.437 61.300 -0.017 0.000 1.438 482 I CB -0.365 37.621 38.000 -0.023 0.000 1.085 482 I HN 0.176 nan 8.210 nan 0.000 0.427 483 T N 0.242 114.803 114.554 0.011 0.000 2.746 483 T HA -0.173 4.177 4.350 0.001 0.000 0.267 483 T C 1.494 176.212 174.700 0.031 0.000 1.039 483 T CA 1.537 63.652 62.100 0.025 0.000 1.142 483 T CB -0.306 68.581 68.868 0.032 0.000 0.866 483 T HN 0.300 nan 8.240 nan 0.000 0.444 484 D N 0.966 121.381 120.400 0.025 0.000 2.123 484 D HA -0.074 4.566 4.640 0.001 0.000 0.196 484 D C 2.311 178.642 176.300 0.051 0.000 0.992 484 D CA 1.239 55.259 54.000 0.034 0.000 0.833 484 D CB -0.618 40.191 40.800 0.015 0.000 0.954 484 D HN 0.336 nan 8.370 nan 0.000 0.455 485 T N 1.047 115.618 114.554 0.028 0.000 2.777 485 T HA -0.053 4.297 4.350 0.001 0.000 0.266 485 T C 2.249 176.995 174.700 0.077 0.000 1.040 485 T CA 0.440 62.562 62.100 0.037 0.000 1.141 485 T CB -0.255 68.612 68.868 -0.003 0.000 0.868 485 T HN 0.108 nan 8.240 nan 0.000 0.444 486 L N 0.528 121.777 121.223 0.045 0.000 2.017 486 L HA -0.092 4.249 4.340 0.001 0.000 0.208 486 L C 2.492 179.391 176.870 0.049 0.000 1.073 486 L CA 0.967 55.829 54.840 0.037 0.000 0.745 486 L CB -0.501 41.572 42.059 0.023 0.000 0.894 486 L HN 0.235 nan 8.230 nan 0.000 0.432 487 I N -0.695 119.909 120.570 0.058 0.000 2.208 487 I HA -0.348 3.822 4.170 0.001 0.000 0.245 487 I C 2.549 178.702 176.117 0.059 0.000 1.097 487 I CA 1.613 62.945 61.300 0.053 0.000 1.363 487 I CB -1.445 36.590 38.000 0.058 0.000 1.051 487 I HN 0.461 nan 8.210 nan 0.000 0.413 488 H N 1.554 120.625 119.070 0.002 0.000 2.319 488 H HA -0.154 4.404 4.556 0.002 0.000 0.299 488 H C 2.365 177.692 175.328 -0.002 0.000 1.092 488 H CA 1.669 57.717 56.048 0.000 0.000 1.302 488 H CB -0.052 29.710 29.762 -0.001 0.000 1.373 488 H HN 0.239 nan 8.280 nan 0.000 0.497 489 L N 0.082 121.332 121.223 0.044 0.000 2.079 489 L HA -0.228 4.112 4.340 0.001 0.000 0.210 489 L C 2.978 179.807 176.870 -0.067 0.000 1.081 489 L CA 1.300 56.131 54.840 -0.015 0.000 0.752 489 L CB -0.327 41.757 42.059 0.041 0.000 0.896 489 L HN 0.316 nan 8.230 nan 0.000 0.433 490 M N -1.101 118.472 119.600 -0.046 0.000 2.288 490 M HA -0.085 4.395 4.480 0.001 0.000 0.266 490 M C 2.481 178.737 176.300 -0.073 0.000 1.072 490 M CA 1.417 56.690 55.300 -0.045 0.000 1.132 490 M CB -0.364 32.222 32.600 -0.024 0.000 1.386 490 M HN 0.282 nan 8.290 nan 0.000 0.432 491 A N 0.531 123.290 122.820 -0.102 0.000 1.898 491 A HA -0.127 4.193 4.320 0.001 0.000 0.216 491 A C 2.075 179.573 177.584 -0.144 0.000 1.181 491 A CA 1.459 53.428 52.037 -0.114 0.000 0.620 491 A CB -0.439 18.489 19.000 -0.119 0.000 0.819 491 A HN 0.370 nan 8.150 nan 0.000 0.442 492 K N -0.534 119.732 120.400 -0.223 0.000 2.486 492 K HA 0.137 4.457 4.320 0.001 0.000 0.194 492 K C 1.348 177.888 176.600 -0.100 0.000 1.033 492 K CA 0.594 56.767 56.287 -0.189 0.000 1.004 492 K CB -0.064 32.273 32.500 -0.272 0.000 0.798 492 K HN 0.441 nan 8.250 nan 0.000 0.495 493 A N -0.218 122.554 122.820 -0.080 0.000 2.348 493 A HA 0.302 4.622 4.320 0.001 0.000 0.224 493 A C 1.198 178.758 177.584 -0.040 0.000 1.227 493 A CA 0.593 52.602 52.037 -0.046 0.000 0.885 493 A CB 0.240 19.220 19.000 -0.033 0.000 0.933 493 A HN 0.328 nan 8.150 nan 0.000 0.506 494 G N -0.919 107.852 108.800 -0.048 0.000 2.195 494 G HA2 -0.180 3.781 3.960 0.001 0.000 0.224 494 G HA3 -0.180 3.781 3.960 0.001 0.000 0.224 494 G C 0.173 175.049 174.900 -0.039 0.000 0.990 494 G CA 0.007 45.083 45.100 -0.039 0.000 0.639 494 G HN 0.376 nan 8.290 nan 0.000 0.514 495 L N 2.478 123.675 121.223 -0.044 0.000 2.485 495 L HA 0.373 4.714 4.340 0.001 0.000 0.275 495 L C 1.815 178.652 176.870 -0.055 0.000 1.207 495 L CA 0.428 55.240 54.840 -0.047 0.000 0.855 495 L CB 0.409 42.439 42.059 -0.049 0.000 1.114 495 L HN 0.477 nan 8.230 nan 0.000 0.485 496 T N -0.468 114.050 114.554 -0.060 0.000 2.701 496 T HA 0.156 4.506 4.350 0.001 0.000 0.303 496 T C 1.375 176.020 174.700 -0.092 0.000 1.030 496 T CA -0.611 61.451 62.100 -0.064 0.000 1.010 496 T CB 0.778 69.610 68.868 -0.061 0.000 1.007 496 T HN 0.475 nan 8.240 nan 0.000 0.532 497 L N 0.259 121.433 121.223 -0.081 0.000 2.012 497 L HA -0.155 4.185 4.340 0.001 0.000 0.210 497 L C 3.271 179.979 176.870 -0.269 0.000 1.073 497 L CA 1.939 56.722 54.840 -0.094 0.000 0.748 497 L CB -0.659 41.385 42.059 -0.025 0.000 0.891 497 L HN 0.867 nan 8.230 nan 0.000 0.431 498 Q N -0.122 119.496 119.800 -0.304 0.000 2.096 498 Q HA -0.277 4.064 4.340 0.001 0.000 0.204 498 Q C 2.194 177.818 176.000 -0.626 0.000 0.982 498 Q CA 1.795 57.228 55.803 -0.617 0.000 0.850 498 Q CB -0.010 28.608 28.738 -0.200 0.000 0.901 498 Q HN 0.549 nan 8.270 nan 0.000 0.422 499 Q N -0.294 119.335 119.800 -0.285 0.000 2.170 499 Q HA -0.202 4.139 4.340 0.001 0.000 0.203 499 Q C 2.115 178.020 176.000 -0.157 0.000 0.976 499 Q CA 1.378 57.079 55.803 -0.171 0.000 0.858 499 Q CB 0.032 28.714 28.738 -0.095 0.000 0.907 499 Q HN 0.504 nan 8.270 nan 0.000 0.433 500 Q N -0.165 119.528 119.800 -0.179 0.000 2.020 500 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 500 Q C 2.118 178.098 176.000 -0.035 0.000 0.982 500 Q CA 1.685 57.434 55.803 -0.090 0.000 0.838 500 Q CB -0.225 28.477 28.738 -0.061 0.000 0.899 500 Q HN 0.720 nan 8.270 nan 0.000 0.423 501 H N -0.683 118.394 119.070 0.012 0.000 2.462 501 H HA 0.018 4.574 4.556 0.000 0.000 0.292 501 H C 1.599 176.937 175.328 0.017 0.000 1.049 501 H CA 0.665 56.722 56.048 0.015 0.000 1.334 501 H CB 0.052 29.823 29.762 0.014 0.000 1.404 501 H HN 0.301 nan 8.280 nan 0.000 0.544 502 Q N 0.894 120.794 119.800 0.165 0.000 2.079 502 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 502 Q C 2.518 178.567 176.000 0.081 0.000 0.974 502 Q CA 1.057 56.949 55.803 0.150 0.000 0.840 502 Q CB 0.013 28.790 28.738 0.066 0.000 0.898 502 Q HN 0.420 nan 8.270 nan 0.000 0.430 503 R N 0.490 121.014 120.500 0.041 0.000 2.090 503 R HA -0.128 4.212 4.340 0.001 0.000 0.228 503 R C 2.228 178.563 176.300 0.058 0.000 1.110 503 R CA 0.629 56.755 56.100 0.042 0.000 0.973 503 R CB -0.127 30.185 30.300 0.020 0.000 0.869 503 R HN 0.187 nan 8.270 nan 0.000 0.440 504 L N 0.664 121.926 121.223 0.064 0.000 2.046 504 L HA -0.086 4.255 4.340 0.001 0.000 0.208 504 L C 2.179 179.093 176.870 0.074 0.000 1.077 504 L CA 2.227 57.107 54.840 0.067 0.000 0.747 504 L CB -0.658 41.447 42.059 0.076 0.000 0.896 504 L HN 0.207 nan 8.230 nan 0.000 0.432 505 A N -1.257 121.613 122.820 0.083 0.000 1.898 505 A HA -0.222 4.099 4.320 0.001 0.000 0.216 505 A C 2.177 179.804 177.584 0.072 0.000 1.181 505 A CA 1.578 53.659 52.037 0.073 0.000 0.620 505 A CB -0.554 18.488 19.000 0.071 0.000 0.819 505 A HN 0.636 nan 8.150 nan 0.000 0.442 506 Q N -0.294 119.551 119.800 0.075 0.000 2.096 506 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 506 Q C 2.054 178.117 176.000 0.105 0.000 0.982 506 Q CA 1.643 57.494 55.803 0.079 0.000 0.850 506 Q CB -0.368 28.415 28.738 0.076 0.000 0.901 506 Q HN 0.680 nan 8.270 nan 0.000 0.422 507 L N 0.020 121.308 121.223 0.110 0.000 2.056 507 L HA -0.173 4.167 4.340 0.001 0.000 0.207 507 L C 2.206 179.158 176.870 0.137 0.000 1.078 507 L CA 0.888 55.813 54.840 0.141 0.000 0.749 507 L CB -0.337 41.778 42.059 0.094 0.000 0.901 507 L HN 0.269 nan 8.230 nan 0.000 0.433 508 L N -0.691 120.592 121.223 0.100 0.000 2.217 508 L HA -0.149 4.192 4.340 0.001 0.000 0.211 508 L C 2.392 179.317 176.870 0.092 0.000 1.107 508 L CA 0.677 55.572 54.840 0.092 0.000 0.783 508 L CB -0.282 41.822 42.059 0.075 0.000 0.919 508 L HN 0.287 nan 8.230 nan 0.000 0.442 509 L N -0.340 120.933 121.223 0.085 0.000 2.217 509 L HA -0.166 4.174 4.340 0.001 0.000 0.211 509 L C 2.398 179.320 176.870 0.088 0.000 1.107 509 L CA 1.032 55.915 54.840 0.071 0.000 0.783 509 L CB -0.256 41.834 42.059 0.051 0.000 0.919 509 L HN 0.240 nan 8.230 nan 0.000 0.442 510 I N -0.196 120.444 120.570 0.116 0.000 2.454 510 I HA -0.297 3.873 4.170 0.001 0.000 0.254 510 I C 2.293 178.503 176.117 0.155 0.000 1.156 510 I CA 1.080 62.461 61.300 0.135 0.000 1.433 510 I CB -0.172 37.944 38.000 0.192 0.000 1.082 510 I HN 0.257 nan 8.210 nan 0.000 0.432 511 L N -0.276 121.033 121.223 0.143 0.000 2.191 511 L HA -0.191 4.149 4.340 0.001 0.000 0.212 511 L C 2.591 179.519 176.870 0.097 0.000 1.103 511 L CA 0.974 55.885 54.840 0.119 0.000 0.769 511 L CB -0.607 41.514 42.059 0.104 0.000 0.908 511 L HN 0.199 nan 8.230 nan 0.000 0.438 512 S N -1.605 114.154 115.700 0.098 0.000 2.383 512 S HA -0.212 4.259 4.470 0.001 0.000 0.227 512 S C 1.938 176.612 174.600 0.124 0.000 1.026 512 S CA 0.868 59.120 58.200 0.086 0.000 0.981 512 S CB -0.371 62.866 63.200 0.062 0.000 0.818 512 S HN 0.521 nan 8.310 nan 0.000 0.472 513 H N 0.691 119.783 119.070 0.037 0.000 2.389 513 H HA 0.050 4.606 4.556 0.001 0.000 0.299 513 H C 1.971 177.343 175.328 0.073 0.000 1.081 513 H CA 1.279 57.361 56.048 0.056 0.000 1.345 513 H CB -0.098 29.671 29.762 0.012 0.000 1.393 513 H HN 0.352 nan 8.280 nan 0.000 0.520 514 I N 0.415 120.980 120.570 -0.007 0.000 2.315 514 I HA -0.225 3.945 4.170 0.001 0.000 0.248 514 I C 2.806 178.877 176.117 -0.077 0.000 1.117 514 I CA 0.837 62.088 61.300 -0.080 0.000 1.404 514 I CB -0.197 37.809 38.000 0.011 0.000 1.071 514 I HN 0.120 nan 8.210 nan 0.000 0.419 515 R N 0.694 121.185 120.500 -0.014 0.000 2.083 515 R HA -0.258 4.082 4.340 0.001 0.000 0.237 515 R C 2.377 178.667 176.300 -0.016 0.000 1.137 515 R CA 1.917 58.008 56.100 -0.015 0.000 0.951 515 R CB -0.786 29.529 30.300 0.026 0.000 0.851 515 R HN 0.402 nan 8.270 nan 0.000 0.434 516 H N -0.299 118.714 119.070 -0.094 0.000 2.321 516 H HA -0.040 4.516 4.556 0.000 0.000 0.300 516 H C 1.836 177.084 175.328 -0.134 0.000 1.087 516 H CA 2.548 58.541 56.048 -0.093 0.000 1.319 516 H CB -0.152 29.578 29.762 -0.054 0.000 1.379 516 H HN 0.183 nan 8.280 nan 0.000 0.501 517 M N -0.878 118.554 119.600 -0.280 0.000 2.108 517 M HA -0.197 4.283 4.480 0.001 0.000 0.261 517 M C 2.636 178.802 176.300 -0.223 0.000 1.066 517 M CA 1.795 56.912 55.300 -0.304 0.000 1.107 517 M CB -0.348 32.075 32.600 -0.295 0.000 1.356 517 M HN 0.339 nan 8.290 nan 0.000 0.406 518 S N 0.660 116.241 115.700 -0.198 0.000 2.368 518 S HA -0.142 4.328 4.470 0.001 0.000 0.225 518 S C 1.634 176.116 174.600 -0.197 0.000 1.030 518 S CA 1.493 59.566 58.200 -0.212 0.000 0.999 518 S CB -0.290 62.773 63.200 -0.229 0.000 0.844 518 S HN 0.434 nan 8.310 nan 0.000 0.459 519 N N 1.611 120.205 118.700 -0.177 0.000 2.069 519 N HA -0.064 4.677 4.740 0.001 0.000 0.191 519 N C 1.696 177.097 175.510 -0.180 0.000 1.031 519 N CA 1.165 54.122 53.050 -0.155 0.000 0.852 519 N CB -0.362 38.058 38.487 -0.112 0.000 1.018 519 N HN 0.381 nan 8.380 nan 0.000 0.423 520 K N 0.486 120.741 120.400 -0.243 0.000 2.057 520 K HA 0.021 4.341 4.320 0.001 0.000 0.206 520 K C 2.090 178.613 176.600 -0.129 0.000 1.050 520 K CA 0.935 57.084 56.287 -0.229 0.000 0.935 520 K CB -0.938 31.407 32.500 -0.258 0.000 0.715 520 K HN 0.266 nan 8.250 nan 0.000 0.439 521 G N 1.143 109.905 108.800 -0.064 0.000 2.418 521 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 521 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 521 G C 1.624 176.539 174.900 0.025 0.000 1.158 521 G CA 0.707 45.828 45.100 0.035 0.000 0.771 521 G HN 0.192 nan 8.290 nan 0.000 0.545 522 M N 0.059 119.631 119.600 -0.047 0.000 2.296 522 M HA 0.002 4.482 4.480 0.001 0.000 0.265 522 M C 2.419 178.732 176.300 0.021 0.000 1.064 522 M CA 0.942 56.245 55.300 0.004 0.000 1.109 522 M CB -0.189 32.383 32.600 -0.047 0.000 1.396 522 M HN 0.333 nan 8.290 nan 0.000 0.430 523 E N -0.288 119.857 120.200 -0.091 0.000 2.038 523 E HA -0.228 4.122 4.350 0.001 0.000 0.195 523 E C 1.676 178.233 176.600 -0.072 0.000 1.000 523 E CA 1.611 57.927 56.400 -0.141 0.000 0.803 523 E CB -0.148 29.341 29.700 -0.351 0.000 0.750 523 E HN 0.666 nan 8.360 nan 0.000 0.448 524 H N -0.142 118.968 119.070 0.067 0.000 2.428 524 H HA 0.014 4.570 4.556 0.000 0.000 0.296 524 H C 2.111 177.488 175.328 0.081 0.000 1.062 524 H CA 0.649 56.733 56.048 0.060 0.000 1.350 524 H CB 0.133 29.913 29.762 0.031 0.000 1.403 524 H HN 0.066 nan 8.280 nan 0.000 0.533 525 L N -0.379 120.972 121.223 0.214 0.000 2.201 525 L HA -0.182 4.158 4.340 0.001 0.000 0.212 525 L C 2.041 179.028 176.870 0.195 0.000 1.105 525 L CA 0.936 55.892 54.840 0.194 0.000 0.775 525 L CB -0.242 41.952 42.059 0.225 0.000 0.913 525 L HN 0.354 nan 8.230 nan 0.000 0.440 526 Y N 0.499 120.844 120.300 0.076 0.000 2.337 526 Y HA -0.196 4.355 4.550 0.000 0.000 0.293 526 Y C 2.841 178.769 175.900 0.047 0.000 1.123 526 Y CA 1.098 59.233 58.100 0.059 0.000 1.201 526 Y CB -0.100 38.385 38.460 0.040 0.000 1.011 526 Y HN 0.211 nan 8.280 nan 0.000 0.545 527 S N -0.504 115.225 115.700 0.047 0.000 2.447 527 S HA -0.210 4.260 4.470 0.001 0.000 0.233 527 S C 1.984 176.552 174.600 -0.053 0.000 1.006 527 S CA 1.315 59.495 58.200 -0.033 0.000 0.957 527 S CB -0.487 62.752 63.200 0.066 0.000 0.773 527 S HN 0.666 nan 8.310 nan 0.000 0.507 528 M N 0.246 119.844 119.600 -0.004 0.000 2.615 528 M HA 0.331 4.811 4.480 0.001 0.000 0.262 528 M C 0.580 176.871 176.300 -0.015 0.000 1.198 528 M CA 0.415 55.717 55.300 0.003 0.000 1.165 528 M CB 0.305 32.932 32.600 0.044 0.000 1.310 528 M HN 0.091 nan 8.290 nan 0.000 0.494 529 K N 1.788 122.182 120.400 -0.011 0.000 2.250 529 K HA 0.154 4.474 4.320 0.001 0.000 0.280 529 K C -0.578 175.983 176.600 -0.065 0.000 1.098 529 K CA -0.068 56.215 56.287 -0.008 0.000 0.916 529 K CB 0.327 32.859 32.500 0.053 0.000 1.209 529 K HN 0.255 nan 8.250 nan 0.000 0.461 530 S N 3.046 118.710 115.700 -0.060 0.000 2.835 530 S HA 0.160 4.631 4.470 0.001 0.000 0.248 530 S C 0.297 174.875 174.600 -0.037 0.000 1.070 530 S CA -0.766 57.391 58.200 -0.073 0.000 1.090 530 S CB 0.359 63.505 63.200 -0.089 0.000 0.978 530 S HN 0.563 nan 8.310 nan 0.000 0.510 531 K N 1.745 122.133 120.400 -0.020 0.000 2.442 531 K HA -0.013 4.307 4.320 0.001 0.000 0.198 531 K C 0.412 177.007 176.600 -0.007 0.000 1.044 531 K CA 0.338 56.619 56.287 -0.011 0.000 0.948 531 K CB -0.388 32.109 32.500 -0.004 0.000 0.762 531 K HN 0.456 nan 8.250 nan 0.000 0.472 532 N N 0.970 119.666 118.700 -0.007 0.000 2.637 532 N HA -0.191 4.549 4.740 0.001 0.000 0.287 532 N C -1.242 174.271 175.510 0.006 0.000 1.130 532 N CA 0.515 53.565 53.050 0.001 0.000 0.764 532 N CB -0.807 37.679 38.487 -0.003 0.000 0.935 532 N HN 0.001 nan 8.380 nan 0.000 0.558 533 V N 0.720 120.641 119.914 0.011 0.000 3.065 533 V HA 0.399 4.519 4.120 0.001 0.000 0.312 533 V C 0.116 176.221 176.094 0.018 0.000 1.412 533 V CA -0.811 61.496 62.300 0.011 0.000 1.039 533 V CB 1.493 33.319 31.823 0.005 0.000 1.077 533 V HN 0.061 nan 8.190 nan 0.000 0.473 534 V N 3.760 123.684 119.914 0.016 0.000 2.509 534 V HA 0.110 4.230 4.120 0.001 0.000 0.297 534 V C -1.844 174.269 176.094 0.032 0.000 1.014 534 V CA -0.532 61.783 62.300 0.024 0.000 1.127 534 V CB -0.175 31.658 31.823 0.017 0.000 0.925 534 V HN 0.765 nan 8.190 nan 0.000 0.480 535 P HA 0.013 nan 4.420 nan 0.000 0.266 535 P C 0.732 178.078 177.300 0.077 0.000 1.195 535 P CA -0.395 62.750 63.100 0.075 0.000 0.768 535 P CB 0.889 32.645 31.700 0.093 0.000 0.838 536 L N 3.612 124.872 121.223 0.062 0.000 2.043 536 L HA -0.227 4.113 4.340 0.001 0.000 0.212 536 L C 2.365 179.262 176.870 0.045 0.000 1.075 536 L CA 1.839 56.680 54.840 0.003 0.000 0.752 536 L CB -1.707 40.332 42.059 -0.033 0.000 0.891 536 L HN 0.397 nan 8.230 nan 0.000 0.432 537 Y N 0.627 120.931 120.300 0.006 0.000 2.114 537 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 537 Y C 2.270 178.180 175.900 0.017 0.000 1.165 537 Y CA 2.317 60.431 58.100 0.022 0.000 1.148 537 Y CB -0.409 38.081 38.460 0.049 0.000 0.972 537 Y HN 0.357 nan 8.280 nan 0.000 0.504 538 D N 0.099 120.665 120.400 0.278 0.000 2.178 538 D HA -0.186 4.455 4.640 0.001 0.000 0.202 538 D C 2.311 178.633 176.300 0.036 0.000 0.974 538 D CA 1.322 55.428 54.000 0.175 0.000 0.841 538 D CB -0.548 40.339 40.800 0.146 0.000 0.953 538 D HN 0.488 nan 8.370 nan 0.000 0.478 539 L N 0.260 121.486 121.223 0.005 0.000 2.056 539 L HA -0.102 4.238 4.340 0.001 0.000 0.207 539 L C 2.256 179.084 176.870 -0.071 0.000 1.078 539 L CA 0.834 55.652 54.840 -0.038 0.000 0.749 539 L CB -0.109 41.916 42.059 -0.056 0.000 0.901 539 L HN -0.011 nan 8.230 nan 0.000 0.433 540 L N -0.672 120.489 121.223 -0.104 0.000 2.046 540 L HA -0.253 4.088 4.340 0.001 0.000 0.208 540 L C 2.552 179.344 176.870 -0.130 0.000 1.077 540 L CA 0.877 55.642 54.840 -0.124 0.000 0.747 540 L CB -0.560 41.403 42.059 -0.160 0.000 0.896 540 L HN 0.341 nan 8.230 nan 0.000 0.432 541 L N 0.581 121.698 121.223 -0.177 0.000 1.994 541 L HA -0.239 4.101 4.340 0.001 0.000 0.208 541 L C 2.554 179.380 176.870 -0.072 0.000 1.071 541 L CA 2.146 56.901 54.840 -0.142 0.000 0.745 541 L CB -0.679 41.315 42.059 -0.108 0.000 0.892 541 L HN 0.300 nan 8.230 nan 0.000 0.431 542 E N -0.462 119.706 120.200 -0.053 0.000 2.097 542 E HA -0.276 4.074 4.350 0.001 0.000 0.196 542 E C 1.988 178.547 176.600 -0.068 0.000 1.000 542 E CA 2.233 58.601 56.400 -0.052 0.000 0.804 542 E CB -0.405 29.270 29.700 -0.040 0.000 0.740 542 E HN 0.576 nan 8.360 nan 0.000 0.454 543 M N -0.522 119.041 119.600 -0.062 0.000 2.236 543 M HA -0.002 4.478 4.480 0.001 0.000 0.266 543 M C 2.268 178.540 176.300 -0.046 0.000 1.070 543 M CA 0.969 56.235 55.300 -0.056 0.000 1.137 543 M CB -0.110 32.461 32.600 -0.048 0.000 1.378 543 M HN 0.163 nan 8.290 nan 0.000 0.426 544 L N -0.381 120.819 121.223 -0.039 0.000 2.131 544 L HA -0.096 4.245 4.340 0.001 0.000 0.206 544 L C 0.958 177.809 176.870 -0.031 0.000 1.087 544 L CA 0.546 55.377 54.840 -0.014 0.000 0.767 544 L CB -0.284 41.773 42.059 -0.004 0.000 0.917 544 L HN 0.166 nan 8.230 nan 0.000 0.441 545 D N 1.234 121.604 120.400 -0.051 0.000 2.688 545 D HA 0.222 4.863 4.640 0.001 0.000 0.228 545 D C -0.028 176.218 176.300 -0.090 0.000 1.116 545 D CA -0.021 53.945 54.000 -0.055 0.000 1.023 545 D CB 0.126 40.898 40.800 -0.046 0.000 1.100 545 D HN 0.135 nan 8.370 nan 0.000 0.487 546 A N 2.962 125.729 122.820 -0.088 0.000 2.303 546 A HA 0.466 4.786 4.320 0.001 0.000 0.317 546 A C 0.216 177.751 177.584 -0.081 0.000 1.149 546 A CA -0.773 51.173 52.037 -0.153 0.000 0.822 546 A CB 0.389 19.321 19.000 -0.113 0.000 1.131 546 A HN 0.697 nan 8.150 nan 0.000 0.493 547 H N -0.071 118.932 119.070 -0.112 0.000 2.603 547 H HA 0.445 5.001 4.556 0.000 0.000 0.370 547 H C -0.065 175.193 175.328 -0.116 0.000 1.225 547 H CA -0.566 55.422 56.048 -0.101 0.000 1.410 547 H CB 0.608 30.311 29.762 -0.099 0.000 1.495 547 H HN 0.682 nan 8.280 nan 0.000 0.602 548 R N 2.006 122.554 120.500 0.079 0.000 3.585 548 R HA 0.217 4.557 4.340 0.001 0.000 0.324 548 R C -0.121 176.138 176.300 -0.067 0.000 1.372 548 R CA -0.254 55.850 56.100 0.006 0.000 1.291 548 R CB -0.242 30.066 30.300 0.013 0.000 1.470 548 R HN 0.582 nan 8.270 nan 0.000 0.633 549 L N -0.473 120.601 121.223 -0.248 0.000 2.585 549 L HA 0.196 4.536 4.340 0.001 0.000 0.226 549 L C 1.132 178.041 176.870 0.064 0.000 1.113 549 L CA 0.343 55.048 54.840 -0.225 0.000 0.876 549 L CB -0.092 41.637 42.059 -0.550 0.000 1.072 549 L HN 0.509 nan 8.230 nan 0.000 0.468 550 H N -0.610 118.395 119.070 -0.108 0.000 2.652 550 H HA 0.434 4.989 4.556 -0.001 0.000 0.274 550 H C 0.761 176.083 175.328 -0.010 0.000 1.021 550 H CA -0.187 55.841 56.048 -0.033 0.000 1.187 550 H CB 0.943 30.718 29.762 0.022 0.000 1.505 550 H HN 0.313 nan 8.280 nan 0.000 0.530 551 A N 0.000 122.880 122.820 0.100 0.000 2.254 551 A HA 0.000 4.320 4.320 0.001 0.000 0.244 551 A CA 0.000 52.072 52.037 0.059 0.000 0.836 551 A CB 0.000 19.028 19.000 0.046 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486