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 3l5j_1_A DATA FIRST_RESID 301 DATA SEQUENCE EDRPSKAPSF WYKIDPXXXX XYRTVQLVWK TLPPFEANGK ILDYEVTLTR DATA SEQUENCE WKSHLQNYTV NATKLTVNLT NDRYLATLTV RNLVGKSDAA VLTIPACDFQ DATA SEQUENCE ATHPVMDLKA FPKDNMLWVE WTTPRESVKK YILEWcVLSD KAPcITDWQQ DATA SEQUENCE EDGTVHRTYL RGNLAESKCY LITVTPVYAD GPGSPESIKA YLKQAPPSKG DATA SEQUENCE PTVRTKKVGK NEAVLEWDQL PVDVQNGFIR NYTIFYRTII GNETAVNVDS DATA SEQUENCE SHTEYTLSSL TSDTLYMVRM AAYTDEGGKD GPEFTFTT 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.599 176.600 -0.002 0.000 1.382 301 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 301 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 302 D N -0.304 120.093 120.400 -0.005 0.000 2.648 302 D HA 0.287 4.935 4.640 0.013 0.000 0.244 302 D C -1.058 175.233 176.300 -0.016 0.000 1.244 302 D CA -0.976 53.019 54.000 -0.008 0.000 0.772 302 D CB 0.475 41.274 40.800 -0.002 0.000 1.379 302 D HN 0.514 nan 8.370 nan 0.000 0.428 303 R N -1.007 119.480 120.500 -0.021 0.000 2.827 303 R HA 0.469 4.817 4.340 0.013 0.000 0.269 303 R C -2.270 174.010 176.300 -0.032 0.000 1.048 303 R CA -1.178 54.902 56.100 -0.033 0.000 1.173 303 R CB -0.819 29.460 30.300 -0.035 0.000 1.070 303 R HN 0.090 nan 8.270 nan 0.000 0.498 304 P HA -0.106 nan 4.420 nan 0.000 0.261 304 P C 0.189 177.471 177.300 -0.030 0.000 1.183 304 P CA 0.507 63.578 63.100 -0.048 0.000 0.761 304 P CB 1.007 32.665 31.700 -0.069 0.000 0.785 305 S N 3.286 118.975 115.700 -0.018 0.000 2.419 305 S HA -0.131 4.347 4.470 0.013 0.000 0.233 305 S C 0.743 175.343 174.600 0.002 0.000 1.016 305 S CA 1.152 59.352 58.200 0.000 0.000 0.974 305 S CB -0.231 62.981 63.200 0.020 0.000 0.786 305 S HN 0.423 nan 8.310 nan 0.000 0.492 306 K N -0.425 119.970 120.400 -0.008 0.000 2.443 306 K HA 0.662 4.990 4.320 0.013 0.000 0.251 306 K C -1.337 175.261 176.600 -0.004 0.000 0.972 306 K CA -0.644 55.645 56.287 0.003 0.000 0.833 306 K CB 1.903 34.409 32.500 0.010 0.000 1.317 306 K HN 0.124 nan 8.250 nan 0.000 0.441 307 A N 3.341 126.166 122.820 0.008 0.000 2.331 307 A HA 0.491 4.819 4.320 0.013 0.000 0.283 307 A C -2.418 175.188 177.584 0.037 0.000 1.142 307 A CA -1.408 50.630 52.037 0.001 0.000 0.812 307 A CB 0.022 19.023 19.000 0.003 0.000 1.074 307 A HN 0.477 nan 8.150 nan 0.000 0.497 308 P HA 0.140 nan 4.420 nan 0.000 0.270 308 P C -0.080 177.343 177.300 0.204 0.000 1.223 308 P CA -0.083 63.087 63.100 0.116 0.000 0.785 308 P CB 0.436 32.210 31.700 0.124 0.000 0.923 309 S N 1.033 116.886 115.700 0.256 0.000 2.549 309 S HA 0.306 4.784 4.470 0.013 0.000 0.283 309 S C -0.413 174.624 174.600 0.728 0.000 1.320 309 S CA 0.389 58.822 58.200 0.390 0.000 1.058 309 S CB -0.545 62.785 63.200 0.218 0.000 0.882 309 S HN 0.305 nan 8.310 nan 0.000 0.498 310 F N 3.880 124.155 119.950 0.541 0.000 2.585 310 F HA 0.602 5.136 4.527 0.012 0.000 0.319 310 F C -0.843 175.254 175.800 0.495 0.000 1.165 310 F CA -1.312 56.985 58.000 0.494 0.000 0.949 310 F CB 0.874 40.057 39.000 0.305 0.000 1.218 310 F HN 0.715 nan 8.300 nan 0.000 0.453 311 W N 6.891 128.028 121.300 -0.272 0.000 2.874 311 W HA 0.516 5.182 4.660 0.011 0.000 0.403 311 W C -1.978 174.269 176.519 -0.454 0.000 1.144 311 W CA -0.908 56.120 57.345 -0.529 0.000 1.175 311 W CB 2.172 31.094 29.460 -0.897 0.000 1.483 311 W HN 0.493 nan 8.180 nan 0.000 0.591 312 Y N -0.878 118.594 120.300 -1.381 0.000 2.638 312 Y HA 0.756 5.313 4.550 0.012 0.000 0.335 312 Y C -1.178 174.180 175.900 -0.903 0.000 1.155 312 Y CA -1.165 56.344 58.100 -0.985 0.000 1.046 312 Y CB 0.394 38.334 38.460 -0.867 0.000 1.303 312 Y HN 0.458 nan 8.280 nan 0.000 0.460 313 K N 2.589 122.702 120.400 -0.478 0.000 2.482 313 K HA 0.826 5.154 4.320 0.013 0.000 0.251 313 K C -1.920 174.564 176.600 -0.193 0.000 0.936 313 K CA -0.254 55.801 56.287 -0.386 0.000 0.791 313 K CB 1.836 34.157 32.500 -0.299 0.000 1.213 313 K HN 1.348 nan 8.250 nan 0.000 0.428 314 I N 1.006 121.486 120.570 -0.149 0.000 2.647 314 I HA 0.795 4.973 4.170 0.013 0.000 0.295 314 I C -2.010 174.063 176.117 -0.074 0.000 1.078 314 I CA -0.575 60.673 61.300 -0.085 0.000 1.048 314 I CB 2.438 40.419 38.000 -0.032 0.000 1.239 314 I HN 0.948 nan 8.210 nan 0.000 0.421 315 D N 5.418 125.779 120.400 -0.065 0.000 2.747 315 D HA 0.410 5.058 4.640 0.013 0.000 0.218 315 D C -2.990 173.283 176.300 -0.044 0.000 1.230 315 D CA -0.875 53.095 54.000 -0.049 0.000 0.774 315 D CB 1.138 41.907 40.800 -0.051 0.000 1.667 315 D HN 0.276 nan 8.370 nan 0.000 0.499 323 R N 1.186 121.671 120.500 -0.025 0.000 2.643 323 R HA 0.754 5.102 4.340 0.013 0.000 0.269 323 R C -1.571 174.684 176.300 -0.074 0.000 1.037 323 R CA -0.807 55.267 56.100 -0.043 0.000 0.894 323 R CB 2.015 32.292 30.300 -0.038 0.000 1.238 323 R HN 0.702 nan 8.270 nan 0.000 0.459 324 T N 1.991 116.499 114.554 -0.076 0.000 2.744 324 T HA 0.356 4.714 4.350 0.013 0.000 0.291 324 T C -0.422 174.209 174.700 -0.116 0.000 0.957 324 T CA -0.454 61.588 62.100 -0.096 0.000 1.002 324 T CB 1.108 69.927 68.868 -0.081 0.000 0.919 324 T HN 0.318 nan 8.240 nan 0.000 0.468 325 V N 4.546 124.369 119.914 -0.152 0.000 2.459 325 V HA 0.431 4.559 4.120 0.013 0.000 0.295 325 V C 0.147 176.146 176.094 -0.158 0.000 1.029 325 V CA -0.858 61.344 62.300 -0.164 0.000 0.874 325 V CB 1.698 33.380 31.823 -0.236 0.000 0.985 325 V HN 0.781 nan 8.190 nan 0.000 0.438 326 Q N 4.794 124.505 119.800 -0.149 0.000 2.509 326 Q HA 0.439 4.786 4.340 0.013 0.000 0.236 326 Q C -0.981 174.929 176.000 -0.150 0.000 1.073 326 Q CA -0.472 55.240 55.803 -0.151 0.000 0.867 326 Q CB 0.855 29.500 28.738 -0.156 0.000 1.181 326 Q HN 0.717 nan 8.270 nan 0.000 0.526 327 L N 3.803 124.973 121.223 -0.090 0.000 2.453 327 L HA 0.227 4.575 4.340 0.013 0.000 0.272 327 L C 0.168 177.041 176.870 0.006 0.000 1.182 327 L CA -0.196 54.657 54.840 0.021 0.000 0.858 327 L CB 0.460 42.672 42.059 0.255 0.000 1.120 327 L HN 0.404 nan 8.230 nan 0.000 0.474 328 V N 0.385 120.330 119.914 0.053 0.000 3.007 328 V HA 0.773 4.901 4.120 0.013 0.000 0.311 328 V C -1.125 175.246 176.094 0.462 0.000 1.120 328 V CA -0.750 61.521 62.300 -0.049 0.000 0.980 328 V CB 1.765 33.517 31.823 -0.117 0.000 1.033 328 V HN 0.938 nan 8.190 nan 0.000 0.429 329 W N 0.835 122.364 121.300 0.380 0.000 3.018 329 W HA 0.850 5.517 4.660 0.012 0.000 0.352 329 W C -1.221 175.453 176.519 0.257 0.000 1.230 329 W CA -0.969 56.653 57.345 0.462 0.000 1.162 329 W CB 1.152 30.760 29.460 0.247 0.000 1.483 329 W HN 0.536 nan 8.180 nan 0.000 0.584 330 K N 0.685 121.329 120.400 0.406 0.000 2.166 330 K HA 0.488 4.816 4.320 0.013 0.000 0.245 330 K C -0.771 175.936 176.600 0.179 0.000 0.967 330 K CA -0.934 55.413 56.287 0.100 0.000 0.863 330 K CB 1.921 34.364 32.500 -0.095 0.000 1.107 330 K HN 0.498 nan 8.250 nan 0.000 0.436 331 T N 2.477 117.084 114.554 0.089 0.000 2.729 331 T HA 0.124 4.482 4.350 0.013 0.000 0.296 331 T C 0.070 174.811 174.700 0.068 0.000 0.928 331 T CA -0.529 61.656 62.100 0.141 0.000 1.045 331 T CB 0.061 68.985 68.868 0.093 0.000 0.902 331 T HN 0.180 nan 8.240 nan 0.000 0.500 332 L N 7.340 128.617 121.223 0.091 0.000 2.499 332 L HA 0.257 4.605 4.340 0.013 0.000 0.273 332 L C -1.953 174.837 176.870 -0.135 0.000 1.195 332 L CA -1.645 53.178 54.840 -0.028 0.000 0.882 332 L CB -0.062 41.989 42.059 -0.015 0.000 1.133 332 L HN 0.408 nan 8.230 nan 0.000 0.483 333 P HA 0.113 nan 4.420 nan 0.000 0.269 333 P C -2.106 174.879 177.300 -0.524 0.000 1.209 333 P CA -0.974 61.819 63.100 -0.512 0.000 0.776 333 P CB 0.079 31.128 31.700 -1.085 0.000 0.876 334 P HA -0.189 nan 4.420 nan 0.000 0.216 334 P C 0.906 178.152 177.300 -0.089 0.000 1.150 334 P CA 1.501 64.531 63.100 -0.116 0.000 0.843 334 P CB -0.516 31.205 31.700 0.035 0.000 0.787 335 F N -1.551 118.405 119.950 0.010 0.000 2.802 335 F HA 0.187 4.723 4.527 0.015 0.000 0.300 335 F C 1.425 177.230 175.800 0.008 0.000 1.168 335 F CA 0.374 58.379 58.000 0.008 0.000 1.433 335 F CB -1.004 38.001 39.000 0.008 0.000 1.115 335 F HN -0.020 nan 8.300 nan 0.000 0.582 336 E N 0.316 120.365 120.200 -0.251 0.000 2.414 336 E HA 0.266 4.624 4.350 0.013 0.000 0.208 336 E C 2.225 178.764 176.600 -0.101 0.000 0.820 336 E CA 0.482 56.801 56.400 -0.136 0.000 1.143 336 E CB 0.047 29.626 29.700 -0.201 0.000 1.150 336 E HN 0.316 nan 8.360 nan 0.000 0.540 337 A N 1.696 124.436 122.820 -0.134 0.000 1.969 337 A HA -0.166 4.162 4.320 0.013 0.000 0.218 337 A C 0.822 178.370 177.584 -0.060 0.000 1.169 337 A CA 0.951 52.934 52.037 -0.091 0.000 0.635 337 A CB -0.284 18.661 19.000 -0.091 0.000 0.810 337 A HN 0.253 nan 8.150 nan 0.000 0.445 338 N N -1.642 117.035 118.700 -0.038 0.000 2.741 338 N HA -0.138 4.609 4.740 0.013 0.000 0.251 338 N C 0.332 175.833 175.510 -0.015 0.000 1.112 338 N CA 1.697 54.741 53.050 -0.011 0.000 0.750 338 N CB -1.578 36.904 38.487 -0.008 0.000 1.119 338 N HN 1.466 nan 8.380 nan 0.000 0.561 339 G N -3.182 105.604 108.800 -0.024 0.000 2.337 339 G HA2 0.519 4.487 3.960 0.013 0.000 0.298 339 G HA3 0.519 4.487 3.960 0.013 0.000 0.298 339 G C -0.787 174.094 174.900 -0.032 0.000 1.335 339 G CA -0.094 44.992 45.100 -0.022 0.000 0.875 339 G HN 0.449 nan 8.290 nan 0.000 0.579 340 K N -0.214 120.170 120.400 -0.026 0.000 2.484 340 K HA 0.551 4.879 4.320 0.013 0.000 0.280 340 K C 0.530 177.098 176.600 -0.052 0.000 1.013 340 K CA 0.266 56.536 56.287 -0.028 0.000 1.029 340 K CB 0.009 32.498 32.500 -0.017 0.000 0.902 340 K HN 0.697 nan 8.250 nan 0.000 0.481 341 I N 4.323 124.857 120.570 -0.060 0.000 2.322 341 I HA 0.077 4.255 4.170 0.013 0.000 0.292 341 I C 1.216 177.267 176.117 -0.109 0.000 1.060 341 I CA -0.183 61.044 61.300 -0.121 0.000 1.309 341 I CB 0.760 38.677 38.000 -0.139 0.000 1.415 341 I HN 0.678 nan 8.210 nan 0.000 0.492 342 L N 5.297 126.442 121.223 -0.129 0.000 2.068 342 L HA 0.023 4.371 4.340 0.013 0.000 0.204 342 L C 0.145 176.968 176.870 -0.079 0.000 1.076 342 L CA 0.861 55.653 54.840 -0.080 0.000 0.753 342 L CB -0.347 41.670 42.059 -0.069 0.000 0.910 342 L HN 0.734 nan 8.230 nan 0.000 0.439 343 D N -3.919 116.373 120.400 -0.180 0.000 2.792 343 D HA 0.291 4.938 4.640 0.013 0.000 0.335 343 D C -1.254 174.830 176.300 -0.360 0.000 1.353 343 D CA -0.765 53.164 54.000 -0.119 0.000 0.839 343 D CB 0.589 41.398 40.800 0.014 0.000 1.396 343 D HN -0.171 nan 8.370 nan 0.000 0.479 344 Y N -0.883 119.407 120.300 -0.016 0.000 2.512 344 Y HA 0.562 5.115 4.550 0.004 0.000 0.348 344 Y C -0.344 175.462 175.900 -0.155 0.000 0.990 344 Y CA -0.960 57.048 58.100 -0.154 0.000 1.033 344 Y CB 2.412 40.697 38.460 -0.292 0.000 1.259 344 Y HN 0.480 nan 8.280 nan 0.000 0.461 345 E N 2.005 122.158 120.200 -0.078 0.000 2.145 345 E HA 0.661 5.019 4.350 0.013 0.000 0.270 345 E C -1.771 174.745 176.600 -0.140 0.000 0.906 345 E CA -0.610 55.747 56.400 -0.072 0.000 0.761 345 E CB 1.332 30.992 29.700 -0.067 0.000 1.116 345 E HN 0.486 nan 8.360 nan 0.000 0.408 346 V N 3.395 123.278 119.914 -0.051 0.000 2.581 346 V HA 0.504 4.632 4.120 0.013 0.000 0.303 346 V C 0.080 176.220 176.094 0.077 0.000 1.041 346 V CA -0.566 61.722 62.300 -0.021 0.000 0.907 346 V CB 1.790 33.662 31.823 0.082 0.000 0.994 346 V HN 0.859 nan 8.190 nan 0.000 0.442 347 T N 2.973 117.565 114.554 0.064 0.000 2.893 347 T HA 0.804 5.162 4.350 0.013 0.000 0.293 347 T C -1.207 173.567 174.700 0.124 0.000 1.027 347 T CA -0.666 61.477 62.100 0.071 0.000 0.988 347 T CB 1.460 70.337 68.868 0.014 0.000 1.043 347 T HN 0.407 nan 8.240 nan 0.000 0.461 348 L N 2.714 124.025 121.223 0.146 0.000 2.441 348 L HA 0.473 4.821 4.340 0.013 0.000 0.270 348 L C -0.398 176.596 176.870 0.207 0.000 0.973 348 L CA -0.869 54.090 54.840 0.198 0.000 0.842 348 L CB 2.424 44.613 42.059 0.217 0.000 1.239 348 L HN 0.785 nan 8.230 nan 0.000 0.406 349 T N 2.354 117.001 114.554 0.156 0.000 2.801 349 T HA 0.251 4.609 4.350 0.013 0.000 0.306 349 T C 0.147 174.780 174.700 -0.112 0.000 1.020 349 T CA -0.431 61.695 62.100 0.044 0.000 0.948 349 T CB 0.788 69.653 68.868 -0.005 0.000 0.962 349 T HN 0.437 nan 8.240 nan 0.000 0.465 350 R N 2.225 122.560 120.500 -0.275 0.000 2.458 350 R HA 0.170 4.518 4.340 0.013 0.000 0.303 350 R C 0.745 176.791 176.300 -0.423 0.000 1.013 350 R CA -0.265 55.345 56.100 -0.816 0.000 1.026 350 R CB 0.019 29.985 30.300 -0.557 0.000 0.948 350 R HN 0.839 nan 8.270 nan 0.000 0.417 351 W N 3.844 124.892 121.300 -0.420 0.000 2.551 351 W HA -0.021 4.647 4.660 0.013 0.000 0.336 351 W C 1.166 177.591 176.519 -0.157 0.000 1.158 351 W CA -0.090 57.123 57.345 -0.221 0.000 1.258 351 W CB -0.630 28.721 29.460 -0.181 0.000 1.157 351 W HN 0.867 nan 8.180 nan 0.000 0.562 352 K N 0.554 120.890 120.400 -0.106 0.000 3.341 352 K HA -0.137 4.191 4.320 0.013 0.000 0.305 352 K C 0.665 177.223 176.600 -0.072 0.000 1.270 352 K CA 2.207 58.449 56.287 -0.075 0.000 0.897 352 K CB -2.040 30.422 32.500 -0.064 0.000 1.264 352 K HN 2.539 nan 8.250 nan 0.000 0.468 353 S N -1.434 114.214 115.700 -0.087 0.000 2.894 353 S HA 0.836 5.314 4.470 0.013 0.000 0.298 353 S C 0.378 174.948 174.600 -0.050 0.000 1.054 353 S CA 0.024 58.184 58.200 -0.067 0.000 0.903 353 S CB 0.619 63.772 63.200 -0.079 0.000 1.356 353 S HN 1.195 nan 8.310 nan 0.000 0.626 354 H N -0.544 118.505 119.070 -0.035 0.000 2.505 354 H HA 0.755 5.319 4.556 0.013 0.000 0.355 354 H C -0.332 174.986 175.328 -0.016 0.000 1.179 354 H CA -0.220 55.813 56.048 -0.025 0.000 1.343 354 H CB 0.388 30.138 29.762 -0.020 0.000 1.501 354 H HN 0.859 nan 8.280 nan 0.000 0.569 355 L N 1.932 123.144 121.223 -0.019 0.000 2.281 355 L HA 0.297 4.645 4.340 0.013 0.000 0.285 355 L C -0.219 176.632 176.870 -0.033 0.000 1.074 355 L CA -0.310 54.522 54.840 -0.014 0.000 0.817 355 L CB 0.803 42.849 42.059 -0.021 0.000 1.168 355 L HN 0.869 nan 8.230 nan 0.000 0.434 356 Q N 4.208 123.997 119.800 -0.019 0.000 2.214 356 Q HA 0.431 4.779 4.340 0.013 0.000 0.251 356 Q C -1.058 174.822 176.000 -0.198 0.000 0.936 356 Q CA -0.626 55.110 55.803 -0.112 0.000 0.894 356 Q CB 1.730 30.455 28.738 -0.022 0.000 1.252 356 Q HN 0.785 nan 8.270 nan 0.000 0.448 357 N N -0.384 118.038 118.700 -0.463 0.000 2.277 357 N HA 0.583 5.331 4.740 0.013 0.000 0.286 357 N C -1.878 173.215 175.510 -0.695 0.000 1.140 357 N CA -0.629 52.188 53.050 -0.389 0.000 0.799 357 N CB 1.361 39.740 38.487 -0.180 0.000 1.596 357 N HN 0.416 nan 8.380 nan 0.000 0.473 358 Y N -0.654 119.657 120.300 0.017 0.000 2.513 358 Y HA 0.503 5.061 4.550 0.013 0.000 0.340 358 Y C -0.803 175.116 175.900 0.032 0.000 1.055 358 Y CA -0.896 57.224 58.100 0.033 0.000 1.020 358 Y CB 2.727 41.221 38.460 0.055 0.000 1.301 358 Y HN 0.471 nan 8.280 nan 0.000 0.453 359 T N 3.170 117.834 114.554 0.183 0.000 2.792 359 T HA 0.736 5.094 4.350 0.013 0.000 0.280 359 T C -0.864 173.940 174.700 0.172 0.000 0.990 359 T CA -0.603 61.579 62.100 0.137 0.000 0.960 359 T CB 1.096 70.007 68.868 0.071 0.000 0.939 359 T HN 0.390 nan 8.240 nan 0.000 0.439 360 V N 2.899 122.945 119.914 0.221 0.000 3.078 360 V HA 0.514 4.642 4.120 0.013 0.000 0.311 360 V C -0.113 176.174 176.094 0.321 0.000 1.138 360 V CA -1.073 61.375 62.300 0.247 0.000 1.007 360 V CB 2.436 34.426 31.823 0.279 0.000 1.045 360 V HN 0.749 nan 8.190 nan 0.000 0.432 361 N N 1.529 120.382 118.700 0.255 0.000 2.671 361 N HA 0.603 5.351 4.740 0.013 0.000 0.303 361 N C -0.363 175.307 175.510 0.266 0.000 1.351 361 N CA 0.351 53.576 53.050 0.292 0.000 0.991 361 N CB 0.492 39.079 38.487 0.168 0.000 1.307 361 N HN 0.930 nan 8.380 nan 0.000 0.512 362 A N -1.145 121.838 122.820 0.273 0.000 2.486 362 A HA 0.656 4.984 4.320 0.013 0.000 0.277 362 A C 0.380 177.897 177.584 -0.112 0.000 1.282 362 A CA -0.362 51.719 52.037 0.073 0.000 0.784 362 A CB 0.417 19.408 19.000 -0.015 0.000 1.350 362 A HN 0.269 nan 8.150 nan 0.000 0.454 363 T N -1.776 112.497 114.554 -0.467 0.000 3.296 363 T HA 0.473 4.831 4.350 0.013 0.000 0.285 363 T C -0.239 173.565 174.700 -1.492 0.000 1.014 363 T CA 0.028 61.434 62.100 -1.157 0.000 0.920 363 T CB -0.953 67.552 68.868 -0.605 0.000 1.143 363 T HN 0.956 nan 8.240 nan 0.000 0.522 364 K N 0.181 119.848 120.400 -1.221 0.000 2.575 364 K HA 0.732 5.060 4.320 0.013 0.000 0.279 364 K C -2.465 173.853 176.600 -0.469 0.000 0.969 364 K CA -1.246 54.536 56.287 -0.843 0.000 0.868 364 K CB 1.815 34.058 32.500 -0.429 0.000 1.457 364 K HN 0.096 nan 8.250 nan 0.000 0.426 365 L N 0.738 121.822 121.223 -0.231 0.000 2.588 365 L HA 0.444 4.792 4.340 0.013 0.000 0.263 365 L C -1.805 174.993 176.870 -0.120 0.000 0.935 365 L CA 0.259 55.052 54.840 -0.077 0.000 0.891 365 L CB 2.604 44.736 42.059 0.121 0.000 1.318 365 L HN 0.824 nan 8.230 nan 0.000 0.409 366 T N 4.488 118.953 114.554 -0.149 0.000 2.797 366 T HA 0.790 5.147 4.350 0.013 0.000 0.279 366 T C -0.625 173.965 174.700 -0.184 0.000 0.991 366 T CA -0.326 61.683 62.100 -0.152 0.000 0.979 366 T CB 1.439 70.232 68.868 -0.125 0.000 0.943 366 T HN 0.700 nan 8.240 nan 0.000 0.444 367 V N 0.601 120.404 119.914 -0.184 0.000 3.114 367 V HA 0.728 4.856 4.120 0.013 0.000 0.308 367 V C -1.326 174.678 176.094 -0.150 0.000 1.168 367 V CA -1.341 60.847 62.300 -0.187 0.000 1.015 367 V CB 2.392 34.074 31.823 -0.235 0.000 1.050 367 V HN 0.662 nan 8.190 nan 0.000 0.433 368 N N 2.908 121.542 118.700 -0.110 0.000 2.457 368 N HA 0.654 5.402 4.740 0.013 0.000 0.250 368 N C -0.623 174.828 175.510 -0.099 0.000 0.982 368 N CA -0.195 52.801 53.050 -0.089 0.000 0.941 368 N CB 1.216 39.675 38.487 -0.047 0.000 1.120 368 N HN 0.732 nan 8.380 nan 0.000 0.505 369 L N 0.329 121.459 121.223 -0.155 0.000 2.365 369 L HA 0.551 4.899 4.340 0.013 0.000 0.267 369 L C 1.251 178.124 176.870 0.005 0.000 1.033 369 L CA -0.941 53.784 54.840 -0.193 0.000 0.802 369 L CB 1.183 42.882 42.059 -0.600 0.000 1.267 369 L HN 0.441 nan 8.230 nan 0.000 0.457 370 T N -3.465 111.209 114.554 0.200 0.000 2.847 370 T HA 0.162 4.520 4.350 0.013 0.000 0.279 370 T C 0.669 175.478 174.700 0.181 0.000 0.984 370 T CA -0.765 61.440 62.100 0.174 0.000 0.988 370 T CB 0.686 69.653 68.868 0.164 0.000 1.040 370 T HN 0.470 nan 8.240 nan 0.000 0.528 371 N N 1.133 119.891 118.700 0.098 0.000 2.567 371 N HA 0.015 4.763 4.740 0.013 0.000 0.195 371 N C -0.388 175.169 175.510 0.078 0.000 1.242 371 N CA 0.287 53.383 53.050 0.077 0.000 0.884 371 N CB -0.172 38.342 38.487 0.045 0.000 1.007 371 N HN 0.613 nan 8.380 nan 0.000 0.450 372 D N 0.300 120.754 120.400 0.089 0.000 2.447 372 D HA 0.129 4.777 4.640 0.013 0.000 0.265 372 D C 0.764 177.066 176.300 0.003 0.000 1.250 372 D CA -0.243 53.753 54.000 -0.007 0.000 1.046 372 D CB 1.199 41.923 40.800 -0.127 0.000 1.095 372 D HN -0.058 nan 8.370 nan 0.000 0.555 373 R N -0.136 120.295 120.500 -0.116 0.000 2.500 373 R HA 0.338 4.686 4.340 0.013 0.000 0.275 373 R C -1.274 174.874 176.300 -0.253 0.000 1.051 373 R CA -0.270 55.773 56.100 -0.096 0.000 1.088 373 R CB 0.355 30.594 30.300 -0.102 0.000 1.063 373 R HN 0.398 nan 8.270 nan 0.000 0.511 374 Y N 2.344 122.565 120.300 -0.131 0.000 2.457 374 Y HA 0.293 4.852 4.550 0.015 0.000 0.343 374 Y C -0.744 175.080 175.900 -0.127 0.000 0.994 374 Y CA -0.990 57.040 58.100 -0.117 0.000 1.031 374 Y CB 1.899 40.280 38.460 -0.133 0.000 1.246 374 Y HN 0.477 nan 8.280 nan 0.000 0.449 375 L N 3.418 124.673 121.223 0.053 0.000 2.272 375 L HA 0.916 5.264 4.340 0.013 0.000 0.289 375 L C -0.563 176.351 176.870 0.075 0.000 1.032 375 L CA -0.384 54.475 54.840 0.031 0.000 0.810 375 L CB 0.473 42.540 42.059 0.014 0.000 1.205 375 L HN 0.656 nan 8.230 nan 0.000 0.422 376 A N 3.285 126.152 122.820 0.078 0.000 2.325 376 A HA 0.847 5.175 4.320 0.013 0.000 0.333 376 A C -0.221 177.512 177.584 0.249 0.000 1.155 376 A CA 0.075 52.215 52.037 0.172 0.000 0.814 376 A CB 0.974 20.075 19.000 0.168 0.000 1.206 376 A HN 0.852 nan 8.150 nan 0.000 0.482 377 T N -0.620 114.035 114.554 0.168 0.000 2.909 377 T HA 0.643 5.001 4.350 0.013 0.000 0.299 377 T C -1.125 173.437 174.700 -0.230 0.000 1.073 377 T CA -0.585 61.525 62.100 0.018 0.000 0.999 377 T CB 1.266 70.127 68.868 -0.011 0.000 1.098 377 T HN 1.458 nan 8.240 nan 0.000 0.477 378 L N 2.231 123.167 121.223 -0.478 0.000 2.470 378 L HA 0.808 5.156 4.340 0.013 0.000 0.268 378 L C -0.670 175.937 176.870 -0.437 0.000 0.964 378 L CA -0.100 54.321 54.840 -0.699 0.000 0.839 378 L CB 2.305 43.471 42.059 -1.488 0.000 1.276 378 L HN 1.128 nan 8.230 nan 0.000 0.403 379 T N 2.170 116.531 114.554 -0.321 0.000 2.881 379 T HA 0.548 4.906 4.350 0.013 0.000 0.291 379 T C -0.559 174.025 174.700 -0.193 0.000 0.990 379 T CA -0.663 61.312 62.100 -0.209 0.000 0.976 379 T CB 1.275 70.054 68.868 -0.148 0.000 0.970 379 T HN 0.655 nan 8.240 nan 0.000 0.438 380 V N 3.681 123.489 119.914 -0.177 0.000 2.583 380 V HA 0.601 4.729 4.120 0.013 0.000 0.287 380 V C 0.158 176.083 176.094 -0.281 0.000 1.051 380 V CA -0.572 61.535 62.300 -0.323 0.000 1.010 380 V CB 0.964 32.634 31.823 -0.254 0.000 0.988 380 V HN 1.032 nan 8.190 nan 0.000 0.478 381 R N 5.328 125.624 120.500 -0.340 0.000 2.480 381 R HA 0.488 4.836 4.340 0.013 0.000 0.306 381 R C -0.583 175.604 176.300 -0.188 0.000 0.958 381 R CA -0.641 55.334 56.100 -0.210 0.000 0.861 381 R CB 1.119 31.322 30.300 -0.162 0.000 1.171 381 R HN 0.986 nan 8.270 nan 0.000 0.445 382 N N 3.797 122.419 118.700 -0.130 0.000 2.725 382 N HA 0.158 4.906 4.740 0.013 0.000 0.312 382 N C 0.775 176.243 175.510 -0.069 0.000 1.295 382 N CA -0.698 52.294 53.050 -0.097 0.000 0.914 382 N CB 0.192 38.632 38.487 -0.079 0.000 1.177 382 N HN 0.490 nan 8.380 nan 0.000 0.601 383 L N -0.266 120.927 121.223 -0.051 0.000 2.012 383 L HA -0.116 4.232 4.340 0.013 0.000 0.210 383 L C 2.241 179.091 176.870 -0.035 0.000 1.073 383 L CA 1.132 55.950 54.840 -0.038 0.000 0.748 383 L CB -0.422 41.620 42.059 -0.028 0.000 0.891 383 L HN 0.340 nan 8.230 nan 0.000 0.431 384 V N -0.854 119.040 119.914 -0.033 0.000 2.490 384 V HA -0.061 4.067 4.120 0.013 0.000 0.250 384 V C 1.121 177.195 176.094 -0.032 0.000 1.061 384 V CA 1.512 63.796 62.300 -0.028 0.000 1.064 384 V CB -0.800 31.009 31.823 -0.024 0.000 0.670 384 V HN 0.665 nan 8.190 nan 0.000 0.461 385 G N -1.163 107.611 108.800 -0.043 0.000 2.360 385 G HA2 0.263 4.231 3.960 0.013 0.000 0.276 385 G HA3 0.263 4.231 3.960 0.013 0.000 0.276 385 G C -1.530 173.332 174.900 -0.063 0.000 1.256 385 G CA -0.878 44.194 45.100 -0.047 0.000 0.890 385 G HN 0.126 nan 8.290 nan 0.000 0.486 386 K N 0.640 121.002 120.400 -0.063 0.000 2.164 386 K HA 0.617 4.945 4.320 0.013 0.000 0.258 386 K C 0.513 177.070 176.600 -0.071 0.000 0.951 386 K CA -0.352 55.887 56.287 -0.080 0.000 0.844 386 K CB 1.914 34.366 32.500 -0.080 0.000 1.099 386 K HN 0.776 nan 8.250 nan 0.000 0.435 387 S N 1.401 117.051 115.700 -0.084 0.000 2.589 387 S HA 0.067 4.545 4.470 0.013 0.000 0.265 387 S C 0.091 174.655 174.600 -0.061 0.000 1.342 387 S CA -0.702 57.459 58.200 -0.066 0.000 1.005 387 S CB 0.452 63.609 63.200 -0.071 0.000 0.909 387 S HN 0.414 nan 8.310 nan 0.000 0.555 388 D N 1.101 121.476 120.400 -0.042 0.000 2.390 388 D HA 0.381 5.029 4.640 0.013 0.000 0.236 388 D C 0.457 176.726 176.300 -0.052 0.000 1.189 388 D CA 0.527 54.506 54.000 -0.035 0.000 0.887 388 D CB 0.307 41.098 40.800 -0.014 0.000 1.198 388 D HN 0.854 nan 8.370 nan 0.000 0.444 389 A N 0.457 123.247 122.820 -0.049 0.000 2.340 389 A HA 0.559 4.887 4.320 0.013 0.000 0.268 389 A C -0.163 177.396 177.584 -0.041 0.000 1.100 389 A CA -0.352 51.641 52.037 -0.073 0.000 0.803 389 A CB 0.578 19.544 19.000 -0.058 0.000 1.043 389 A HN 0.518 nan 8.150 nan 0.000 0.488 390 A N 1.993 124.764 122.820 -0.081 0.000 2.271 390 A HA 0.589 4.917 4.320 0.013 0.000 0.317 390 A C -0.345 177.338 177.584 0.165 0.000 1.245 390 A CA -0.406 51.657 52.037 0.043 0.000 0.857 390 A CB 0.512 19.544 19.000 0.052 0.000 1.175 390 A HN 0.885 nan 8.150 nan 0.000 0.512 391 V N 4.060 124.104 119.914 0.218 0.000 2.539 391 V HA 0.458 4.586 4.120 0.013 0.000 0.292 391 V C 0.029 176.297 176.094 0.290 0.000 1.045 391 V CA -0.203 62.237 62.300 0.234 0.000 0.945 391 V CB 1.343 33.242 31.823 0.126 0.000 0.993 391 V HN 0.803 nan 8.190 nan 0.000 0.464 392 L N 3.096 124.457 121.223 0.230 0.000 2.354 392 L HA 0.612 4.960 4.340 0.013 0.000 0.264 392 L C -0.287 176.567 176.870 -0.027 0.000 1.008 392 L CA -0.468 54.407 54.840 0.059 0.000 0.819 392 L CB 2.707 44.639 42.059 -0.211 0.000 1.339 392 L HN 0.505 nan 8.230 nan 0.000 0.420 393 T N 2.732 117.241 114.554 -0.075 0.000 2.791 393 T HA 0.511 4.869 4.350 0.013 0.000 0.288 393 T C -0.154 174.371 174.700 -0.291 0.000 0.999 393 T CA -0.241 61.777 62.100 -0.136 0.000 0.952 393 T CB 0.550 69.361 68.868 -0.094 0.000 0.938 393 T HN 0.244 nan 8.240 nan 0.000 0.444 394 I N 6.379 126.737 120.570 -0.353 0.000 2.281 394 I HA 0.240 4.418 4.170 0.013 0.000 0.293 394 I C -2.125 173.847 176.117 -0.242 0.000 1.085 394 I CA -2.288 58.728 61.300 -0.473 0.000 1.257 394 I CB 0.670 38.366 38.000 -0.506 0.000 1.430 394 I HN 0.262 nan 8.210 nan 0.000 0.489 395 P HA 0.038 nan 4.420 nan 0.000 0.268 395 P C -0.097 177.149 177.300 -0.089 0.000 1.205 395 P CA -0.203 62.706 63.100 -0.319 0.000 0.771 395 P CB 0.604 31.916 31.700 -0.647 0.000 0.858 396 A N 2.560 125.366 122.820 -0.023 0.000 2.555 396 A HA -0.068 4.260 4.320 0.013 0.000 0.233 396 A C 1.998 179.645 177.584 0.105 0.000 1.060 396 A CA 0.103 52.170 52.037 0.051 0.000 0.759 396 A CB -0.742 18.293 19.000 0.058 0.000 0.995 396 A HN 0.860 nan 8.150 nan 0.000 0.506 397 C N 1.471 120.820 119.300 0.082 0.000 2.398 397 C HA -0.150 4.318 4.460 0.013 0.000 0.279 397 C C 1.621 176.673 174.990 0.103 0.000 1.250 397 C CA 1.766 60.833 59.018 0.082 0.000 1.786 397 C CB -1.318 26.455 27.740 0.055 0.000 2.018 397 C HN 0.892 nan 8.230 nan 0.000 0.494 398 D N -0.785 119.678 120.400 0.105 0.000 2.434 398 D HA 0.061 4.709 4.640 0.013 0.000 0.232 398 D C 0.180 176.555 176.300 0.126 0.000 1.166 398 D CA -0.667 53.386 54.000 0.089 0.000 0.830 398 D CB -1.049 39.786 40.800 0.057 0.000 0.960 398 D HN 0.517 nan 8.370 nan 0.000 0.497 399 F N 1.530 121.492 119.950 0.020 0.000 2.429 399 F HA 0.443 4.978 4.527 0.014 0.000 0.348 399 F C 0.264 176.082 175.800 0.030 0.000 1.109 399 F CA -0.281 57.735 58.000 0.026 0.000 1.232 399 F CB 0.910 39.931 39.000 0.035 0.000 1.157 399 F HN 0.082 nan 8.300 nan 0.000 0.564 400 Q N 4.840 124.128 119.800 -0.854 0.000 2.357 400 Q HA 0.756 5.104 4.340 0.013 0.000 0.266 400 Q C -0.812 174.709 176.000 -0.799 0.000 1.021 400 Q CA -0.554 54.900 55.803 -0.582 0.000 0.784 400 Q CB 0.967 29.507 28.738 -0.330 0.000 1.243 400 Q HN 1.160 nan 8.270 nan 0.000 0.465 401 A N 2.132 124.742 122.820 -0.350 0.000 2.340 401 A HA 0.882 5.210 4.320 0.013 0.000 0.268 401 A C 0.759 178.329 177.584 -0.023 0.000 1.100 401 A CA 0.467 52.461 52.037 -0.072 0.000 0.803 401 A CB 0.596 19.710 19.000 0.189 0.000 1.043 401 A HN 1.614 nan 8.150 nan 0.000 0.488 402 T N -2.191 112.407 114.554 0.074 0.000 2.618 402 T HA 0.540 4.898 4.350 0.013 0.000 0.293 402 T C -0.388 174.444 174.700 0.219 0.000 1.093 402 T CA -0.283 61.874 62.100 0.096 0.000 1.061 402 T CB 0.154 69.075 68.868 0.088 0.000 1.498 402 T HN 1.052 nan 8.240 nan 0.000 0.494 403 H N 0.031 119.110 119.070 0.015 0.000 2.680 403 H HA -0.049 4.515 4.556 0.013 0.000 0.328 403 H C -2.734 172.677 175.328 0.139 0.000 1.139 403 H CA 0.619 56.704 56.048 0.061 0.000 1.124 403 H CB -1.985 27.769 29.762 -0.012 0.000 1.584 403 H HN 0.484 nan 8.280 nan 0.000 0.410 404 P HA 0.175 nan 4.420 nan 0.000 0.277 404 P C 0.098 177.470 177.300 0.119 0.000 1.276 404 P CA -0.519 62.649 63.100 0.114 0.000 0.788 404 P CB 0.688 32.427 31.700 0.065 0.000 1.114 405 V N -2.562 117.389 119.914 0.061 0.000 2.904 405 V HA 0.520 4.648 4.120 0.013 0.000 0.305 405 V C -0.050 176.120 176.094 0.128 0.000 1.067 405 V CA -0.440 61.909 62.300 0.083 0.000 1.044 405 V CB 0.482 32.226 31.823 -0.132 0.000 1.050 405 V HN 0.234 nan 8.190 nan 0.000 0.475 406 M N 1.798 121.520 119.600 0.202 0.000 2.508 406 M HA 0.480 4.968 4.480 0.013 0.000 0.327 406 M C -0.262 176.162 176.300 0.208 0.000 1.160 406 M CA -0.212 55.191 55.300 0.171 0.000 0.980 406 M CB 1.346 34.034 32.600 0.147 0.000 1.693 406 M HN 0.952 nan 8.290 nan 0.000 0.452 407 D N 0.780 121.274 120.400 0.157 0.000 2.870 407 D HA -0.164 4.484 4.640 0.013 0.000 0.228 407 D C -0.183 176.241 176.300 0.207 0.000 1.147 407 D CA 0.531 54.623 54.000 0.155 0.000 0.757 407 D CB -1.136 39.747 40.800 0.139 0.000 1.091 407 D HN 0.587 nan 8.370 nan 0.000 0.429 408 L N 0.402 121.757 121.223 0.219 0.000 2.559 408 L HA 0.020 4.368 4.340 0.013 0.000 0.282 408 L C 0.701 177.704 176.870 0.222 0.000 1.232 408 L CA 1.064 56.057 54.840 0.256 0.000 0.885 408 L CB 0.304 42.471 42.059 0.180 0.000 1.131 408 L HN 0.162 nan 8.230 nan 0.000 0.498 409 K N 2.422 122.983 120.400 0.268 0.000 2.568 409 K HA 0.873 5.201 4.320 0.013 0.000 0.273 409 K C -1.389 175.402 176.600 0.318 0.000 0.951 409 K CA -0.414 56.031 56.287 0.263 0.000 0.854 409 K CB 1.529 34.178 32.500 0.247 0.000 1.424 409 K HN 0.871 nan 8.250 nan 0.000 0.427 410 A N 1.455 124.460 122.820 0.309 0.000 2.422 410 A HA 0.951 5.279 4.320 0.013 0.000 0.302 410 A C -1.113 176.674 177.584 0.338 0.000 1.041 410 A CA -0.942 51.237 52.037 0.236 0.000 0.708 410 A CB 0.610 19.695 19.000 0.142 0.000 1.257 410 A HN 1.761 nan 8.150 nan 0.000 0.414 411 F N 0.706 120.751 119.950 0.159 0.000 2.615 411 F HA 0.752 5.288 4.527 0.015 0.000 0.312 411 F C -3.131 172.763 175.800 0.157 0.000 1.119 411 F CA -2.450 55.634 58.000 0.140 0.000 0.979 411 F CB 1.602 40.655 39.000 0.088 0.000 1.266 411 F HN 0.299 nan 8.300 nan 0.000 0.444 412 P HA 0.264 nan 4.420 nan 0.000 0.275 412 P C -1.467 175.944 177.300 0.185 0.000 1.227 412 P CA -0.195 62.997 63.100 0.153 0.000 0.781 412 P CB 1.839 33.629 31.700 0.150 0.000 0.906 413 K N 2.192 122.676 120.400 0.141 0.000 2.575 413 K HA 0.168 4.496 4.320 0.013 0.000 0.255 413 K C -1.078 175.563 176.600 0.068 0.000 0.953 413 K CA -0.411 55.916 56.287 0.066 0.000 0.840 413 K CB 0.850 33.309 32.500 -0.068 0.000 1.303 413 K HN 0.301 nan 8.250 nan 0.000 0.438 414 D N 3.561 123.979 120.400 0.029 0.000 2.699 414 D HA -0.178 4.470 4.640 0.013 0.000 0.239 414 D C -0.513 175.804 176.300 0.029 0.000 1.136 414 D CA 1.494 55.507 54.000 0.021 0.000 0.668 414 D CB -0.944 39.863 40.800 0.011 0.000 1.060 414 D HN 0.874 nan 8.370 nan 0.000 0.429 415 N N -2.360 116.361 118.700 0.034 0.000 2.778 415 N HA -0.251 4.497 4.740 0.013 0.000 0.249 415 N C -0.064 175.449 175.510 0.006 0.000 1.069 415 N CA 1.626 54.690 53.050 0.022 0.000 0.831 415 N CB -1.111 37.382 38.487 0.009 0.000 1.142 415 N HN 0.559 nan 8.380 nan 0.000 0.573 416 M N -0.077 119.541 119.600 0.030 0.000 2.528 416 M HA 0.434 4.922 4.480 0.013 0.000 0.321 416 M C -0.291 176.022 176.300 0.021 0.000 1.153 416 M CA -0.922 54.362 55.300 -0.027 0.000 0.951 416 M CB 2.246 34.776 32.600 -0.116 0.000 1.705 416 M HN -0.047 nan 8.290 nan 0.000 0.451 417 L N 2.680 123.823 121.223 -0.133 0.000 2.268 417 L HA 0.404 4.752 4.340 0.013 0.000 0.289 417 L C -1.701 175.019 176.870 -0.249 0.000 1.064 417 L CA 0.152 54.898 54.840 -0.157 0.000 0.824 417 L CB 0.093 41.997 42.059 -0.259 0.000 1.202 417 L HN 0.540 nan 8.230 nan 0.000 0.433 418 W N 4.619 125.628 121.300 -0.485 0.000 2.365 418 W HA 0.576 5.245 4.660 0.015 0.000 0.316 418 W C -0.423 175.754 176.519 -0.570 0.000 1.164 418 W CA -0.286 56.701 57.345 -0.598 0.000 1.204 418 W CB 1.424 30.299 29.460 -0.974 0.000 1.213 418 W HN 0.160 nan 8.180 nan 0.000 0.539 419 V N 3.850 123.690 119.914 -0.123 0.000 2.495 419 V HA 0.494 4.621 4.120 0.013 0.000 0.298 419 V C -0.332 175.830 176.094 0.113 0.000 1.031 419 V CA -1.031 61.298 62.300 0.049 0.000 0.871 419 V CB 1.472 33.361 31.823 0.110 0.000 0.988 419 V HN 0.576 nan 8.190 nan 0.000 0.432 420 E N 4.138 124.473 120.200 0.226 0.000 2.390 420 E HA 0.734 5.092 4.350 0.013 0.000 0.277 420 E C -1.593 175.162 176.600 0.259 0.000 0.939 420 E CA -1.012 55.408 56.400 0.035 0.000 0.769 420 E CB 2.444 32.194 29.700 0.083 0.000 1.251 420 E HN 0.611 nan 8.360 nan 0.000 0.450 421 W N -0.182 121.188 121.300 0.118 0.000 3.018 421 W HA 0.599 5.266 4.660 0.012 0.000 0.352 421 W C -1.362 175.244 176.519 0.146 0.000 1.230 421 W CA -1.088 56.329 57.345 0.119 0.000 1.162 421 W CB 0.430 29.945 29.460 0.092 0.000 1.483 421 W HN 0.258 nan 8.180 nan 0.000 0.584 422 T N 1.795 116.582 114.554 0.389 0.000 2.761 422 T HA 0.210 4.568 4.350 0.013 0.000 0.296 422 T C 0.052 174.968 174.700 0.359 0.000 0.934 422 T CA 0.022 62.270 62.100 0.246 0.000 1.091 422 T CB 0.729 69.711 68.868 0.190 0.000 0.896 422 T HN 0.577 nan 8.240 nan 0.000 0.515 423 T N 5.973 120.645 114.554 0.195 0.000 2.793 423 T HA 0.191 4.549 4.350 0.013 0.000 0.289 423 T C -1.961 172.890 174.700 0.251 0.000 0.956 423 T CA -1.342 60.917 62.100 0.264 0.000 1.177 423 T CB -0.198 68.726 68.868 0.093 0.000 0.897 423 T HN 0.281 nan 8.240 nan 0.000 0.533 424 P HA 0.311 nan 4.420 nan 0.000 0.271 424 P C 1.107 178.537 177.300 0.216 0.000 1.233 424 P CA -0.357 62.908 63.100 0.275 0.000 0.789 424 P CB 0.386 32.288 31.700 0.337 0.000 0.951 425 R N 0.500 121.115 120.500 0.192 0.000 2.062 425 R HA 0.048 4.396 4.340 0.013 0.000 0.231 425 R C 1.458 177.849 176.300 0.152 0.000 1.136 425 R CA 2.144 58.333 56.100 0.149 0.000 0.948 425 R CB -2.013 28.365 30.300 0.129 0.000 0.845 425 R HN 0.779 nan 8.270 nan 0.000 0.430 426 E N -0.027 120.281 120.200 0.181 0.000 2.425 426 E HA 0.533 4.891 4.350 0.013 0.000 0.258 426 E C 0.441 177.161 176.600 0.201 0.000 1.151 426 E CA 0.080 56.566 56.400 0.144 0.000 0.958 426 E CB -0.124 29.593 29.700 0.028 0.000 0.968 426 E HN 1.144 nan 8.360 nan 0.000 0.451 427 S N 0.310 116.113 115.700 0.171 0.000 2.465 427 S HA 0.523 5.001 4.470 0.013 0.000 0.279 427 S C 0.102 174.808 174.600 0.178 0.000 1.201 427 S CA -0.507 57.787 58.200 0.157 0.000 1.053 427 S CB 0.197 63.462 63.200 0.109 0.000 0.953 427 S HN 0.703 nan 8.310 nan 0.000 0.488 428 V N 3.450 123.400 119.914 0.059 0.000 2.567 428 V HA 0.248 4.376 4.120 0.013 0.000 0.289 428 V C 1.260 177.263 176.094 -0.152 0.000 1.049 428 V CA -0.813 61.352 62.300 -0.225 0.000 0.969 428 V CB 1.308 32.833 31.823 -0.496 0.000 0.995 428 V HN 0.861 nan 8.190 nan 0.000 0.471 429 K N 1.866 122.138 120.400 -0.215 0.000 2.098 429 K HA 0.113 4.441 4.320 0.013 0.000 0.203 429 K C 0.383 176.927 176.600 -0.094 0.000 1.051 429 K CA 1.104 57.336 56.287 -0.091 0.000 0.957 429 K CB -0.139 32.333 32.500 -0.047 0.000 0.738 429 K HN 0.931 nan 8.250 nan 0.000 0.447 430 K N -1.756 118.508 120.400 -0.226 0.000 2.685 430 K HA 0.338 4.666 4.320 0.013 0.000 0.290 430 K C -1.723 174.672 176.600 -0.341 0.000 1.018 430 K CA -0.917 55.285 56.287 -0.141 0.000 0.860 430 K CB 0.598 33.077 32.500 -0.034 0.000 1.498 430 K HN -0.032 nan 8.250 nan 0.000 0.390 431 Y N 0.727 120.961 120.300 -0.111 0.000 2.487 431 Y HA 0.565 5.122 4.550 0.012 0.000 0.337 431 Y C -0.062 175.692 175.900 -0.244 0.000 1.076 431 Y CA -1.068 56.920 58.100 -0.187 0.000 1.115 431 Y CB 1.685 40.105 38.460 -0.067 0.000 1.235 431 Y HN 0.337 nan 8.280 nan 0.000 0.468 432 I N 4.268 124.703 120.570 -0.225 0.000 2.439 432 I HA 0.252 4.430 4.170 0.013 0.000 0.285 432 I C -1.312 174.718 176.117 -0.146 0.000 1.021 432 I CA -0.761 60.347 61.300 -0.320 0.000 1.091 432 I CB 1.333 38.739 38.000 -0.989 0.000 1.242 432 I HN 0.402 nan 8.210 nan 0.000 0.439 433 L N 6.806 128.056 121.223 0.046 0.000 2.280 433 L HA 0.411 4.759 4.340 0.013 0.000 0.287 433 L C 0.365 177.421 176.870 0.310 0.000 1.023 433 L CA -0.057 54.876 54.840 0.154 0.000 0.819 433 L CB 1.005 43.179 42.059 0.193 0.000 1.212 433 L HN 0.483 nan 8.230 nan 0.000 0.420 434 E N 2.710 123.048 120.200 0.231 0.000 2.222 434 E HA 0.692 5.050 4.350 0.013 0.000 0.267 434 E C -1.507 175.301 176.600 0.346 0.000 0.963 434 E CA -0.723 55.784 56.400 0.179 0.000 0.837 434 E CB 2.180 31.916 29.700 0.060 0.000 1.183 434 E HN 0.533 nan 8.360 nan 0.000 0.403 435 W N 0.952 122.303 121.300 0.085 0.000 3.800 435 W HA 0.500 5.169 4.660 0.014 0.000 0.299 435 W C -1.430 175.182 176.519 0.154 0.000 1.231 435 W CA -1.030 56.374 57.345 0.098 0.000 1.232 435 W CB -0.242 29.241 29.460 0.039 0.000 1.291 435 W HN 0.740 nan 8.180 nan 0.000 0.514 436 c N 1.114 119.901 118.600 0.312 0.000 2.994 436 c HA 0.866 5.444 4.570 0.013 0.000 0.304 436 c C -0.269 173.928 174.090 0.179 0.000 1.273 436 c CA -1.044 55.407 56.329 0.202 0.000 1.537 436 c CB 1.227 43.771 42.510 0.056 0.000 2.001 436 c HN 0.741 nan 8.230 nan 0.000 0.471 437 V N 3.058 122.972 119.914 -0.001 0.000 2.455 437 V HA 0.238 4.366 4.120 0.013 0.000 0.273 437 V C 0.415 176.422 176.094 -0.145 0.000 1.045 437 V CA 0.030 62.175 62.300 -0.258 0.000 0.976 437 V CB 0.804 32.428 31.823 -0.333 0.000 0.993 437 V HN 0.751 nan 8.190 nan 0.000 0.475 438 L N 4.908 126.039 121.223 -0.153 0.000 2.410 438 L HA 0.405 4.753 4.340 0.013 0.000 0.273 438 L C 0.485 177.308 176.870 -0.079 0.000 1.144 438 L CA 0.762 55.554 54.840 -0.081 0.000 0.863 438 L CB 0.870 42.896 42.059 -0.055 0.000 1.140 438 L HN 0.749 nan 8.230 nan 0.000 0.463 439 S N 0.935 116.609 115.700 -0.044 0.000 2.607 439 S HA 0.376 4.854 4.470 0.013 0.000 0.273 439 S C -0.578 174.015 174.600 -0.011 0.000 1.148 439 S CA -0.677 57.505 58.200 -0.031 0.000 0.833 439 S CB 1.776 64.952 63.200 -0.039 0.000 1.130 439 S HN 0.627 nan 8.310 nan 0.000 0.470 440 D N 1.469 121.867 120.400 -0.003 0.000 2.402 440 D HA 0.323 4.971 4.640 0.013 0.000 0.216 440 D C 0.778 177.078 176.300 0.000 0.000 1.128 440 D CA 0.237 54.239 54.000 0.004 0.000 0.833 440 D CB 0.825 41.633 40.800 0.013 0.000 0.971 440 D HN 0.526 nan 8.370 nan 0.000 0.503 441 K N -0.373 120.024 120.400 -0.005 0.000 2.589 441 K HA 0.737 5.065 4.320 0.013 0.000 0.198 441 K C 0.064 176.658 176.600 -0.010 0.000 1.114 441 K CA 0.138 56.422 56.287 -0.006 0.000 1.070 441 K CB 0.765 33.262 32.500 -0.004 0.000 0.860 441 K HN 0.164 nan 8.250 nan 0.000 0.536 442 A N 0.997 123.809 122.820 -0.013 0.000 2.555 442 A HA 0.713 5.041 4.320 0.013 0.000 0.297 442 A C -3.277 174.297 177.584 -0.017 0.000 1.060 442 A CA -1.084 50.943 52.037 -0.017 0.000 0.710 442 A CB 1.030 20.017 19.000 -0.022 0.000 1.282 442 A HN 0.094 nan 8.150 nan 0.000 0.399 443 P HA 0.351 nan 4.420 nan 0.000 0.275 443 P C -0.115 177.173 177.300 -0.019 0.000 1.266 443 P CA -0.538 62.552 63.100 -0.018 0.000 0.793 443 P CB 0.531 32.219 31.700 -0.021 0.000 1.074 444 c N 2.758 121.348 118.600 -0.017 0.000 2.305 444 c HA 0.271 4.849 4.570 0.013 0.000 0.378 444 c C -0.022 174.054 174.090 -0.025 0.000 1.047 444 c CA -0.597 55.724 56.329 -0.013 0.000 1.385 444 c CB -2.765 39.742 42.510 -0.004 0.000 1.825 444 c HN 0.193 nan 8.230 nan 0.000 0.508 445 I N 6.309 126.862 120.570 -0.028 0.000 2.291 445 I HA 0.200 4.378 4.170 0.013 0.000 0.292 445 I C 1.061 177.142 176.117 -0.059 0.000 1.064 445 I CA 0.406 61.680 61.300 -0.043 0.000 1.269 445 I CB 0.631 38.608 38.000 -0.039 0.000 1.418 445 I HN 0.641 nan 8.210 nan 0.000 0.485 446 T N 2.334 116.838 114.554 -0.084 0.000 2.845 446 T HA 0.383 4.741 4.350 0.013 0.000 0.288 446 T C -0.024 174.537 174.700 -0.232 0.000 0.980 446 T CA -0.798 61.213 62.100 -0.148 0.000 1.071 446 T CB 1.559 70.362 68.868 -0.109 0.000 0.941 446 T HN 0.340 nan 8.240 nan 0.000 0.487 447 D N 2.314 122.382 120.400 -0.553 0.000 2.387 447 D HA 0.552 5.200 4.640 0.013 0.000 0.251 447 D C 0.144 175.871 176.300 -0.954 0.000 1.141 447 D CA -0.206 53.336 54.000 -0.762 0.000 0.987 447 D CB 0.696 40.857 40.800 -1.066 0.000 1.116 447 D HN 0.814 nan 8.370 nan 0.000 0.491 448 W N -0.711 120.003 121.300 -0.978 0.000 2.959 448 W HA 0.438 5.104 4.660 0.010 0.000 0.358 448 W C -1.474 174.944 176.519 -0.168 0.000 1.228 448 W CA -0.814 56.194 57.345 -0.562 0.000 1.183 448 W CB 0.669 29.978 29.460 -0.252 0.000 1.467 448 W HN 0.497 nan 8.180 nan 0.000 0.578 449 Q N 0.589 120.455 119.800 0.111 0.000 2.814 449 Q HA 0.585 4.933 4.340 0.013 0.000 0.322 449 Q C -1.998 174.078 176.000 0.127 0.000 0.861 449 Q CA -0.985 54.753 55.803 -0.108 0.000 0.773 449 Q CB 2.725 31.468 28.738 0.007 0.000 1.423 449 Q HN 0.579 nan 8.270 nan 0.000 0.495 450 Q N -0.004 119.818 119.800 0.037 0.000 2.359 450 Q HA 0.413 4.761 4.340 0.013 0.000 0.274 450 Q C -1.543 174.494 176.000 0.061 0.000 1.074 450 Q CA -0.494 55.370 55.803 0.102 0.000 0.810 450 Q CB 2.258 31.099 28.738 0.172 0.000 1.342 450 Q HN 0.575 nan 8.270 nan 0.000 0.427 451 E N 1.854 122.118 120.200 0.106 0.000 2.369 451 E HA 0.309 4.667 4.350 0.013 0.000 0.270 451 E C -1.321 175.390 176.600 0.184 0.000 0.909 451 E CA -0.778 55.694 56.400 0.120 0.000 0.775 451 E CB 1.654 31.433 29.700 0.131 0.000 1.270 451 E HN 0.620 nan 8.360 nan 0.000 0.445 452 D N 0.095 120.588 120.400 0.155 0.000 2.357 452 D HA 0.155 4.803 4.640 0.013 0.000 0.242 452 D C 1.432 177.901 176.300 0.281 0.000 1.153 452 D CA 0.063 54.161 54.000 0.163 0.000 0.918 452 D CB 0.633 41.501 40.800 0.113 0.000 1.181 452 D HN 0.644 nan 8.370 nan 0.000 0.435 453 G N -0.375 108.549 108.800 0.207 0.000 2.501 453 G HA2 -0.248 3.720 3.960 0.013 0.000 0.220 453 G HA3 -0.248 3.720 3.960 0.013 0.000 0.220 453 G C 1.398 176.516 174.900 0.362 0.000 1.114 453 G CA 1.435 46.679 45.100 0.240 0.000 0.757 453 G HN 0.584 nan 8.290 nan 0.000 0.559 454 T N -1.358 113.346 114.554 0.250 0.000 2.985 454 T HA 0.139 4.497 4.350 0.013 0.000 0.266 454 T C 1.117 175.933 174.700 0.194 0.000 1.076 454 T CA 0.195 62.416 62.100 0.201 0.000 1.135 454 T CB -0.206 68.740 68.868 0.131 0.000 0.890 454 T HN -0.057 nan 8.240 nan 0.000 0.480 455 V N 3.281 123.286 119.914 0.152 0.000 2.740 455 V HA 0.238 4.366 4.120 0.013 0.000 0.303 455 V C 1.142 177.089 176.094 -0.244 0.000 1.054 455 V CA 0.518 62.783 62.300 -0.059 0.000 1.106 455 V CB 0.567 32.333 31.823 -0.095 0.000 0.957 455 V HN 0.940 nan 8.190 nan 0.000 0.486 456 H N 1.811 120.527 119.070 -0.591 0.000 3.787 456 H HA 0.453 5.017 4.556 0.014 0.000 0.262 456 H C 0.378 174.915 175.328 -1.319 0.000 1.181 456 H CA -0.485 54.873 56.048 -1.151 0.000 1.159 456 H CB 0.363 29.789 29.762 -0.560 0.000 1.563 456 H HN 0.484 nan 8.280 nan 0.000 0.699 457 R N 0.848 120.608 120.500 -1.234 0.000 2.522 457 R HA 0.536 4.884 4.340 0.013 0.000 0.283 457 R C -1.728 174.330 176.300 -0.403 0.000 1.074 457 R CA -0.236 55.430 56.100 -0.724 0.000 0.925 457 R CB 2.352 32.329 30.300 -0.539 0.000 1.205 457 R HN 0.280 nan 8.270 nan 0.000 0.436 458 T N 2.101 116.486 114.554 -0.280 0.000 2.693 458 T HA 0.489 4.847 4.350 0.013 0.000 0.304 458 T C -2.038 172.313 174.700 -0.581 0.000 1.471 458 T CA -0.540 61.311 62.100 -0.415 0.000 0.993 458 T CB 0.827 69.456 68.868 -0.398 0.000 1.554 458 T HN 0.455 nan 8.240 nan 0.000 0.496 459 Y N 0.272 120.027 120.300 -0.907 0.000 2.499 459 Y HA 0.784 5.341 4.550 0.013 0.000 0.347 459 Y C -0.745 174.762 175.900 -0.654 0.000 0.987 459 Y CA -1.647 55.862 58.100 -0.985 0.000 1.044 459 Y CB 0.705 38.250 38.460 -1.526 0.000 1.245 459 Y HN 0.531 nan 8.280 nan 0.000 0.461 460 L N 4.640 125.505 121.223 -0.597 0.000 2.477 460 L HA 0.273 4.621 4.340 0.013 0.000 0.272 460 L C 0.308 176.846 176.870 -0.555 0.000 1.157 460 L CA 0.155 54.500 54.840 -0.825 0.000 0.889 460 L CB 0.125 41.367 42.059 -1.361 0.000 1.158 460 L HN 0.675 nan 8.230 nan 0.000 0.473 461 R N 2.973 123.233 120.500 -0.400 0.000 2.265 461 R HA 0.634 4.982 4.340 0.013 0.000 0.314 461 R C 0.353 176.653 176.300 0.000 0.000 1.053 461 R CA 0.026 56.026 56.100 -0.166 0.000 0.931 461 R CB 1.368 31.568 30.300 -0.167 0.000 1.024 461 R HN 0.909 nan 8.270 nan 0.000 0.457 462 G N 2.043 110.847 108.800 0.006 0.000 2.347 462 G HA2 -0.170 3.798 3.960 0.013 0.000 0.341 462 G HA3 -0.170 3.798 3.960 0.013 0.000 0.341 462 G C -1.490 173.433 174.900 0.038 0.000 1.287 462 G CA -1.096 44.047 45.100 0.071 0.000 0.984 462 G HN 0.480 nan 8.290 nan 0.000 0.526 463 N N 0.464 119.207 118.700 0.072 0.000 2.406 463 N HA 0.528 5.276 4.740 0.013 0.000 0.251 463 N C -0.111 175.449 175.510 0.084 0.000 1.069 463 N CA 0.031 53.117 53.050 0.060 0.000 0.947 463 N CB 0.983 39.509 38.487 0.065 0.000 1.111 463 N HN 0.507 nan 8.380 nan 0.000 0.497 464 L N 1.158 122.395 121.223 0.024 0.000 2.331 464 L HA 0.706 5.054 4.340 0.013 0.000 0.275 464 L C 0.599 177.564 176.870 0.158 0.000 1.022 464 L CA -1.028 53.832 54.840 0.033 0.000 0.812 464 L CB 1.488 43.400 42.059 -0.246 0.000 1.257 464 L HN 0.362 nan 8.230 nan 0.000 0.435 465 A N 1.864 124.884 122.820 0.334 0.000 2.295 465 A HA 0.534 4.862 4.320 0.013 0.000 0.318 465 A C -0.329 177.379 177.584 0.208 0.000 1.134 465 A CA -0.545 51.623 52.037 0.218 0.000 0.827 465 A CB 0.511 19.608 19.000 0.161 0.000 1.136 465 A HN 0.749 nan 8.150 nan 0.000 0.493 466 E N 0.367 120.646 120.200 0.132 0.000 2.349 466 E HA 0.402 4.760 4.350 0.013 0.000 0.265 466 E C 0.081 176.753 176.600 0.120 0.000 1.064 466 E CA 0.253 56.729 56.400 0.126 0.000 0.886 466 E CB 0.703 30.454 29.700 0.085 0.000 1.036 466 E HN 0.720 nan 8.360 nan 0.000 0.413 467 S N 0.427 116.224 115.700 0.161 0.000 3.382 467 S HA -0.188 4.290 4.470 0.013 0.000 0.293 467 S C -0.344 174.373 174.600 0.195 0.000 1.262 467 S CA 1.106 59.404 58.200 0.163 0.000 0.969 467 S CB -1.041 62.200 63.200 0.068 0.000 1.136 467 S HN 0.458 nan 8.310 nan 0.000 0.635 468 K N 0.360 120.822 120.400 0.104 0.000 2.292 468 K HA 0.479 4.807 4.320 0.013 0.000 0.257 468 K C -0.242 175.930 176.600 -0.714 0.000 0.940 468 K CA -0.525 55.625 56.287 -0.228 0.000 0.811 468 K CB 1.889 34.182 32.500 -0.345 0.000 1.120 468 K HN 0.275 nan 8.250 nan 0.000 0.428 469 C N 5.094 123.847 119.300 -0.912 0.000 2.416 469 C HA 0.303 4.771 4.460 0.013 0.000 0.355 469 C C -0.427 174.178 174.990 -0.641 0.000 1.211 469 C CA -0.504 57.773 59.018 -1.235 0.000 1.699 469 C CB -1.588 25.676 27.740 -0.793 0.000 2.310 469 C HN 0.588 nan 8.230 nan 0.000 0.539 470 Y N 4.772 124.862 120.300 -0.350 0.000 2.308 470 Y HA 0.484 5.041 4.550 0.012 0.000 0.329 470 Y C 0.245 176.142 175.900 -0.006 0.000 1.111 470 Y CA -0.419 57.630 58.100 -0.086 0.000 1.179 470 Y CB 0.922 39.365 38.460 -0.028 0.000 1.201 470 Y HN 0.558 nan 8.280 nan 0.000 0.483 471 L N 5.836 127.187 121.223 0.213 0.000 2.264 471 L HA 0.502 4.850 4.340 0.013 0.000 0.287 471 L C -0.943 176.065 176.870 0.230 0.000 1.039 471 L CA -0.273 54.675 54.840 0.179 0.000 0.829 471 L CB -0.337 41.794 42.059 0.119 0.000 1.211 471 L HN 0.469 nan 8.230 nan 0.000 0.427 472 I N 3.967 124.662 120.570 0.207 0.000 2.428 472 I HA 0.423 4.601 4.170 0.013 0.000 0.296 472 I C -0.037 176.169 176.117 0.147 0.000 0.985 472 I CA -0.286 61.139 61.300 0.208 0.000 1.260 472 I CB 1.550 39.638 38.000 0.146 0.000 1.389 472 I HN 0.516 nan 8.210 nan 0.000 0.484 473 T N 4.887 119.522 114.554 0.136 0.000 2.937 473 T HA 0.396 4.754 4.350 0.013 0.000 0.297 473 T C -0.485 174.222 174.700 0.013 0.000 0.991 473 T CA -0.452 61.688 62.100 0.067 0.000 0.990 473 T CB 1.690 70.593 68.868 0.059 0.000 0.991 473 T HN 0.159 nan 8.240 nan 0.000 0.440 474 V N 3.636 123.511 119.914 -0.065 0.000 2.427 474 V HA 0.570 4.698 4.120 0.013 0.000 0.286 474 V C 0.161 176.143 176.094 -0.186 0.000 1.034 474 V CA -0.550 61.630 62.300 -0.200 0.000 0.893 474 V CB 1.658 33.206 31.823 -0.459 0.000 0.982 474 V HN 0.987 nan 8.190 nan 0.000 0.452 475 T N 7.042 121.477 114.554 -0.199 0.000 2.892 475 T HA 0.400 4.758 4.350 0.013 0.000 0.311 475 T C -2.723 171.813 174.700 -0.273 0.000 1.033 475 T CA -1.231 60.759 62.100 -0.183 0.000 0.991 475 T CB 1.679 70.440 68.868 -0.178 0.000 0.981 475 T HN 0.390 nan 8.240 nan 0.000 0.457 476 P HA 0.295 nan 4.420 nan 0.000 0.269 476 P C -0.865 176.140 177.300 -0.492 0.000 1.209 476 P CA -0.408 62.383 63.100 -0.514 0.000 0.776 476 P CB 0.638 32.155 31.700 -0.305 0.000 0.876 477 V N 4.254 123.737 119.914 -0.718 0.000 2.525 477 V HA 0.371 4.499 4.120 0.013 0.000 0.299 477 V C -0.846 174.939 176.094 -0.516 0.000 1.034 477 V CA -0.347 61.700 62.300 -0.420 0.000 0.863 477 V CB 0.727 32.381 31.823 -0.281 0.000 0.999 477 V HN 0.413 nan 8.190 nan 0.000 0.423 478 Y N 1.967 122.252 120.300 -0.025 0.000 2.549 478 Y HA 0.725 5.283 4.550 0.014 0.000 0.339 478 Y C 0.646 176.553 175.900 0.010 0.000 1.053 478 Y CA -1.081 57.007 58.100 -0.021 0.000 1.105 478 Y CB 1.555 39.998 38.460 -0.029 0.000 1.258 478 Y HN 0.648 nan 8.280 nan 0.000 0.478 479 A N 1.778 124.699 122.820 0.167 0.000 2.496 479 A HA 0.398 4.725 4.320 0.013 0.000 0.278 479 A C -0.082 177.566 177.584 0.106 0.000 1.137 479 A CA 0.728 52.828 52.037 0.106 0.000 0.805 479 A CB -0.607 18.440 19.000 0.078 0.000 1.077 479 A HN 0.928 nan 8.150 nan 0.000 0.513 480 D N 0.132 120.577 120.400 0.075 0.000 2.707 480 D HA 0.044 4.692 4.640 0.013 0.000 0.328 480 D C 0.434 176.697 176.300 -0.062 0.000 0.378 480 D CA 1.529 55.569 54.000 0.066 0.000 0.902 480 D CB -1.094 39.796 40.800 0.149 0.000 1.511 480 D HN 1.591 nan 8.370 nan 0.000 0.658 481 G N -0.112 108.695 108.800 0.011 0.000 2.356 481 G HA2 0.380 4.348 3.960 0.013 0.000 0.288 481 G HA3 0.380 4.348 3.960 0.013 0.000 0.288 481 G C -3.066 171.951 174.900 0.195 0.000 1.302 481 G CA -0.430 44.605 45.100 -0.108 0.000 0.887 481 G HN 0.037 nan 8.290 nan 0.000 0.521 482 P HA 0.423 nan 4.420 nan 0.000 0.272 482 P C 0.587 178.137 177.300 0.415 0.000 1.230 482 P CA 0.517 63.821 63.100 0.341 0.000 0.788 482 P CB 1.130 33.047 31.700 0.362 0.000 0.949 483 G N 0.771 109.776 108.800 0.342 0.000 2.535 483 G HA2 0.315 4.283 3.960 0.013 0.000 0.303 483 G HA3 0.315 4.283 3.960 0.013 0.000 0.303 483 G C -0.471 174.561 174.900 0.221 0.000 1.237 483 G CA -0.530 44.788 45.100 0.363 0.000 0.986 483 G HN 0.466 nan 8.290 nan 0.000 0.494 484 S N 1.651 117.456 115.700 0.175 0.000 2.533 484 S HA 0.289 4.766 4.470 0.013 0.000 0.282 484 S C -2.093 172.552 174.600 0.075 0.000 1.304 484 S CA -0.509 57.756 58.200 0.109 0.000 1.063 484 S CB 1.142 64.388 63.200 0.076 0.000 0.881 484 S HN 0.350 nan 8.310 nan 0.000 0.493 485 P HA 0.316 nan 4.420 nan 0.000 0.274 485 P C -0.559 176.754 177.300 0.021 0.000 1.237 485 P CA -0.318 62.799 63.100 0.028 0.000 0.793 485 P CB 0.510 32.231 31.700 0.035 0.000 0.977 486 E N 0.361 120.563 120.200 0.004 0.000 2.278 486 E HA 0.407 4.765 4.350 0.013 0.000 0.272 486 E C -0.908 175.709 176.600 0.028 0.000 0.890 486 E CA -0.338 56.072 56.400 0.018 0.000 0.770 486 E CB 1.894 31.602 29.700 0.013 0.000 1.212 486 E HN 0.244 nan 8.360 nan 0.000 0.415 487 S N 1.890 117.620 115.700 0.050 0.000 2.739 487 S HA 0.785 5.263 4.470 0.013 0.000 0.306 487 S C -0.233 174.420 174.600 0.088 0.000 1.115 487 S CA -0.703 57.539 58.200 0.070 0.000 0.985 487 S CB 1.531 64.773 63.200 0.071 0.000 1.133 487 S HN 0.550 nan 8.310 nan 0.000 0.541 488 I N 0.413 121.049 120.570 0.111 0.000 2.763 488 I HA 0.300 4.478 4.170 0.013 0.000 0.292 488 I C -2.061 174.155 176.117 0.165 0.000 1.610 488 I CA -0.553 60.825 61.300 0.129 0.000 1.002 488 I CB 1.578 39.659 38.000 0.135 0.000 1.416 488 I HN 0.520 nan 8.210 nan 0.000 0.479 489 K N 5.569 126.092 120.400 0.205 0.000 2.182 489 K HA 0.903 5.231 4.320 0.013 0.000 0.262 489 K C -0.968 175.897 176.600 0.442 0.000 0.957 489 K CA -0.602 55.858 56.287 0.289 0.000 0.842 489 K CB 2.073 34.787 32.500 0.357 0.000 1.099 489 K HN 0.618 nan 8.250 nan 0.000 0.438 490 A N 2.189 125.221 122.820 0.353 0.000 2.608 490 A HA 0.559 4.887 4.320 0.013 0.000 0.292 490 A C -2.076 175.608 177.584 0.167 0.000 1.066 490 A CA -0.781 51.507 52.037 0.418 0.000 0.676 490 A CB 0.770 19.958 19.000 0.313 0.000 1.277 490 A HN 0.564 nan 8.150 nan 0.000 0.413 491 Y N 0.561 120.960 120.300 0.165 0.000 2.409 491 Y HA 0.473 5.031 4.550 0.014 0.000 0.339 491 Y C 1.148 177.124 175.900 0.127 0.000 1.033 491 Y CA -0.492 57.669 58.100 0.103 0.000 1.094 491 Y CB 1.823 40.262 38.460 -0.035 0.000 1.210 491 Y HN 0.678 nan 8.280 nan 0.000 0.456 492 L N 2.519 123.901 121.223 0.265 0.000 2.027 492 L HA 0.141 4.489 4.340 0.013 0.000 0.206 492 L C 0.680 177.646 176.870 0.160 0.000 1.074 492 L CA 1.944 56.877 54.840 0.155 0.000 0.745 492 L CB -0.654 41.471 42.059 0.109 0.000 0.898 492 L HN 0.624 nan 8.230 nan 0.000 0.433 493 K N -0.308 120.202 120.400 0.183 0.000 2.553 493 K HA 0.565 4.893 4.320 0.013 0.000 0.250 493 K C -0.575 176.087 176.600 0.104 0.000 0.953 493 K CA -0.553 55.809 56.287 0.124 0.000 0.800 493 K CB 0.531 33.082 32.500 0.085 0.000 1.243 493 K HN 0.388 nan 8.250 nan 0.000 0.435 494 Q N 0.039 119.845 119.800 0.010 0.000 2.272 494 Q HA 0.871 5.219 4.340 0.013 0.000 0.192 494 Q C 0.053 176.005 176.000 -0.080 0.000 1.059 494 Q CA -0.273 55.443 55.803 -0.146 0.000 1.084 494 Q CB 1.747 30.326 28.738 -0.265 0.000 1.139 494 Q HN 1.133 nan 8.270 nan 0.000 0.593 495 A N -0.181 122.569 122.820 -0.117 0.000 2.569 495 A HA 0.468 4.796 4.320 0.013 0.000 0.292 495 A C -2.826 174.714 177.584 -0.073 0.000 1.032 495 A CA -1.220 50.779 52.037 -0.062 0.000 0.669 495 A CB 0.489 19.471 19.000 -0.029 0.000 1.290 495 A HN 0.375 nan 8.150 nan 0.000 0.422 496 P HA 0.228 nan 4.420 nan 0.000 0.261 496 P C -2.438 174.825 177.300 -0.062 0.000 1.173 496 P CA 0.006 63.072 63.100 -0.055 0.000 0.760 496 P CB -0.347 31.327 31.700 -0.042 0.000 0.783 497 P HA -0.072 nan 4.420 nan 0.000 0.265 497 P C 0.805 178.079 177.300 -0.044 0.000 1.187 497 P CA 0.531 63.596 63.100 -0.058 0.000 0.766 497 P CB 0.195 31.855 31.700 -0.066 0.000 0.820 498 S N 0.554 116.240 115.700 -0.024 0.000 2.561 498 S HA 0.184 4.662 4.470 0.013 0.000 0.225 498 S C 0.765 175.356 174.600 -0.015 0.000 0.977 498 S CA 0.581 58.771 58.200 -0.017 0.000 0.926 498 S CB -0.696 62.501 63.200 -0.006 0.000 0.769 498 S HN 0.625 nan 8.310 nan 0.000 0.533 499 K N 0.284 120.674 120.400 -0.015 0.000 2.546 499 K HA 0.713 5.041 4.320 0.013 0.000 0.264 499 K C -0.243 176.349 176.600 -0.014 0.000 0.937 499 K CA -0.426 55.856 56.287 -0.009 0.000 0.833 499 K CB 0.860 33.365 32.500 0.007 0.000 1.378 499 K HN 0.399 nan 8.250 nan 0.000 0.432 500 G N 1.872 110.661 108.800 -0.018 0.000 2.437 500 G HA2 0.685 4.653 3.960 0.013 0.000 0.319 500 G HA3 0.685 4.653 3.960 0.013 0.000 0.319 500 G C -2.600 172.300 174.900 -0.000 0.000 1.158 500 G CA -1.493 43.592 45.100 -0.024 0.000 0.899 500 G HN 0.507 nan 8.290 nan 0.000 0.502 501 P HA 0.230 nan 4.420 nan 0.000 0.272 501 P C -0.130 177.152 177.300 -0.031 0.000 1.223 501 P CA -0.032 63.061 63.100 -0.012 0.000 0.784 501 P CB 0.804 32.414 31.700 -0.151 0.000 0.923 502 T N 1.544 116.103 114.554 0.009 0.000 2.762 502 T HA 0.441 4.799 4.350 0.013 0.000 0.303 502 T C 0.252 174.928 174.700 -0.039 0.000 0.977 502 T CA -0.204 61.893 62.100 -0.004 0.000 0.961 502 T CB -0.286 68.592 68.868 0.018 0.000 0.944 502 T HN 0.288 nan 8.240 nan 0.000 0.481 503 V N 5.567 125.410 119.914 -0.120 0.000 2.488 503 V HA 0.726 4.854 4.120 0.013 0.000 0.277 503 V C 0.402 176.127 176.094 -0.615 0.000 1.046 503 V CA -0.360 61.800 62.300 -0.232 0.000 0.986 503 V CB 0.289 31.976 31.823 -0.227 0.000 0.989 503 V HN 0.933 nan 8.190 nan 0.000 0.475 504 R N 2.496 122.642 120.500 -0.590 0.000 2.808 504 R HA 0.748 5.096 4.340 0.013 0.000 0.272 504 R C -0.510 175.440 176.300 -0.583 0.000 0.995 504 R CA -0.392 55.178 56.100 -0.883 0.000 0.917 504 R CB 1.568 31.648 30.300 -0.367 0.000 1.217 504 R HN 0.527 nan 8.270 nan 0.000 0.471 505 T N 0.527 114.825 114.554 -0.427 0.000 2.728 505 T HA 0.332 4.690 4.350 0.013 0.000 0.296 505 T C 1.061 175.721 174.700 -0.066 0.000 0.940 505 T CA 0.294 62.288 62.100 -0.178 0.000 1.013 505 T CB 0.978 69.836 68.868 -0.017 0.000 0.912 505 T HN 0.770 nan 8.240 nan 0.000 0.484 506 K N 4.063 124.418 120.400 -0.075 0.000 1.974 506 K HA 0.338 4.665 4.320 0.013 0.000 0.211 506 K C 1.293 177.888 176.600 -0.008 0.000 1.039 506 K CA 1.564 57.823 56.287 -0.046 0.000 0.947 506 K CB -1.087 31.372 32.500 -0.068 0.000 0.735 506 K HN 0.929 nan 8.250 nan 0.000 0.441 507 K N 0.457 120.856 120.400 -0.002 0.000 2.483 507 K HA 0.737 5.065 4.320 0.013 0.000 0.256 507 K C -0.292 176.350 176.600 0.071 0.000 0.961 507 K CA -0.047 56.258 56.287 0.029 0.000 0.873 507 K CB 0.119 32.626 32.500 0.012 0.000 1.107 507 K HN 1.087 nan 8.250 nan 0.000 0.432 508 V N 1.476 121.464 119.914 0.125 0.000 2.583 508 V HA 0.827 4.955 4.120 0.013 0.000 0.287 508 V C 0.729 176.919 176.094 0.161 0.000 1.051 508 V CA 0.330 62.762 62.300 0.221 0.000 1.010 508 V CB 1.184 33.193 31.823 0.311 0.000 0.988 508 V HN 1.026 nan 8.190 nan 0.000 0.478 509 G N 2.239 111.143 108.800 0.174 0.000 3.211 509 G HA2 0.679 4.647 3.960 0.013 0.000 0.262 509 G HA3 0.679 4.647 3.960 0.013 0.000 0.262 509 G C 0.466 175.426 174.900 0.100 0.000 1.352 509 G CA 0.441 45.607 45.100 0.109 0.000 1.004 509 G HN 1.098 nan 8.290 nan 0.000 0.559 510 K N -2.292 118.150 120.400 0.069 0.000 2.168 510 K HA 0.335 4.663 4.320 0.013 0.000 0.201 510 K C 1.620 178.260 176.600 0.068 0.000 1.049 510 K CA 1.530 57.849 56.287 0.054 0.000 0.974 510 K CB -0.928 31.593 32.500 0.035 0.000 0.792 510 K HN 1.184 nan 8.250 nan 0.000 0.463 511 N N 0.150 118.890 118.700 0.066 0.000 2.299 511 N HA 0.478 5.226 4.740 0.013 0.000 0.246 511 N C 0.017 175.565 175.510 0.064 0.000 1.254 511 N CA 0.990 54.083 53.050 0.070 0.000 0.879 511 N CB 0.653 39.170 38.487 0.050 0.000 1.214 511 N HN 0.960 nan 8.380 nan 0.000 0.510 512 E N -1.135 119.109 120.200 0.074 0.000 2.431 512 E HA 0.763 5.121 4.350 0.013 0.000 0.287 512 E C -1.704 174.947 176.600 0.084 0.000 1.032 512 E CA -0.212 56.217 56.400 0.048 0.000 0.839 512 E CB 0.470 30.177 29.700 0.011 0.000 1.218 512 E HN 1.457 nan 8.360 nan 0.000 0.424 513 A N 0.791 123.653 122.820 0.070 0.000 2.386 513 A HA 0.836 5.164 4.320 0.013 0.000 0.311 513 A C -0.692 176.891 177.584 -0.001 0.000 1.068 513 A CA -0.589 51.514 52.037 0.110 0.000 0.743 513 A CB 1.662 20.821 19.000 0.266 0.000 1.258 513 A HN 1.232 nan 8.150 nan 0.000 0.429 514 V N 3.672 123.580 119.914 -0.011 0.000 2.347 514 V HA 0.361 4.488 4.120 0.013 0.000 0.280 514 V C -0.223 175.840 176.094 -0.051 0.000 1.021 514 V CA -0.167 62.108 62.300 -0.041 0.000 0.847 514 V CB 0.785 32.581 31.823 -0.045 0.000 0.990 514 V HN 0.733 nan 8.190 nan 0.000 0.444 515 L N 5.460 126.684 121.223 0.002 0.000 2.331 515 L HA 0.743 5.091 4.340 0.013 0.000 0.275 515 L C 0.096 177.006 176.870 0.067 0.000 1.022 515 L CA -0.449 54.406 54.840 0.023 0.000 0.812 515 L CB 1.878 43.997 42.059 0.099 0.000 1.257 515 L HN 0.802 nan 8.230 nan 0.000 0.435 516 E N 1.560 121.768 120.200 0.014 0.000 2.393 516 E HA 0.682 5.040 4.350 0.013 0.000 0.273 516 E C -1.748 174.896 176.600 0.073 0.000 0.918 516 E CA -0.893 55.419 56.400 -0.146 0.000 0.773 516 E CB 2.187 31.756 29.700 -0.219 0.000 1.275 516 E HN 0.565 nan 8.360 nan 0.000 0.451 517 W N 0.228 121.425 121.300 -0.173 0.000 2.959 517 W HA 0.571 5.238 4.660 0.013 0.000 0.358 517 W C -1.775 174.663 176.519 -0.135 0.000 1.228 517 W CA -0.776 56.462 57.345 -0.177 0.000 1.183 517 W CB 0.555 29.876 29.460 -0.232 0.000 1.467 517 W HN 0.197 nan 8.180 nan 0.000 0.578 518 D N 1.636 122.106 120.400 0.117 0.000 2.192 518 D HA 0.174 4.822 4.640 0.013 0.000 0.246 518 D C -0.333 176.068 176.300 0.168 0.000 1.042 518 D CA -0.571 53.458 54.000 0.049 0.000 0.847 518 D CB 1.780 42.603 40.800 0.038 0.000 1.186 518 D HN 0.414 nan 8.370 nan 0.000 0.461 519 Q N 0.894 120.779 119.800 0.141 0.000 2.333 519 Q HA 0.052 4.400 4.340 0.013 0.000 0.299 519 Q C 0.010 176.126 176.000 0.193 0.000 1.067 519 Q CA -0.256 55.689 55.803 0.237 0.000 0.943 519 Q CB 0.787 29.639 28.738 0.190 0.000 1.233 519 Q HN 0.223 nan 8.270 nan 0.000 0.401 520 L N 4.229 125.586 121.223 0.223 0.000 2.455 520 L HA 0.151 4.499 4.340 0.013 0.000 0.272 520 L C -1.927 175.009 176.870 0.109 0.000 1.174 520 L CA -1.366 53.562 54.840 0.147 0.000 0.869 520 L CB -0.551 41.589 42.059 0.136 0.000 1.130 520 L HN 0.409 nan 8.230 nan 0.000 0.474 521 P HA -0.005 nan 4.420 nan 0.000 0.265 521 P C 1.241 178.575 177.300 0.056 0.000 1.187 521 P CA -0.239 62.897 63.100 0.059 0.000 0.766 521 P CB 0.589 32.314 31.700 0.042 0.000 0.820 522 V N 2.567 122.512 119.914 0.053 0.000 2.439 522 V HA -0.292 3.836 4.120 0.013 0.000 0.253 522 V C 1.739 177.854 176.094 0.035 0.000 1.074 522 V CA 2.349 64.680 62.300 0.052 0.000 1.076 522 V CB -1.276 30.567 31.823 0.035 0.000 0.664 522 V HN 0.620 nan 8.190 nan 0.000 0.461 523 D N 1.290 121.700 120.400 0.017 0.000 2.219 523 D HA -0.114 4.534 4.640 0.013 0.000 0.205 523 D C 2.026 178.335 176.300 0.016 0.000 0.970 523 D CA 1.619 55.621 54.000 0.004 0.000 0.851 523 D CB -0.182 40.614 40.800 -0.007 0.000 0.943 523 D HN 0.615 nan 8.370 nan 0.000 0.488 524 V N -2.037 117.891 119.914 0.024 0.000 3.354 524 V HA -0.007 4.121 4.120 0.013 0.000 0.258 524 V C 2.151 178.254 176.094 0.016 0.000 1.159 524 V CA 0.367 62.679 62.300 0.019 0.000 1.125 524 V CB -0.176 31.660 31.823 0.022 0.000 0.774 524 V HN -0.097 nan 8.190 nan 0.000 0.464 525 Q N 0.680 120.497 119.800 0.027 0.000 2.061 525 Q HA -0.177 4.171 4.340 0.013 0.000 0.204 525 Q C 0.837 176.811 176.000 -0.044 0.000 0.984 525 Q CA 1.503 57.309 55.803 0.004 0.000 0.846 525 Q CB -0.202 28.553 28.738 0.029 0.000 0.902 525 Q HN 0.743 nan 8.270 nan 0.000 0.421 526 N N -0.790 117.910 118.700 0.001 0.000 2.800 526 N HA -0.142 4.606 4.740 0.013 0.000 0.250 526 N C -0.378 174.924 175.510 -0.346 0.000 1.078 526 N CA 1.338 54.373 53.050 -0.024 0.000 0.804 526 N CB -1.344 37.122 38.487 -0.036 0.000 1.135 526 N HN 0.475 nan 8.380 nan 0.000 0.565 527 G N -1.871 106.517 108.800 -0.686 0.000 2.347 527 G HA2 0.338 4.306 3.960 0.013 0.000 0.303 527 G HA3 0.338 4.306 3.960 0.013 0.000 0.303 527 G C -1.159 173.329 174.900 -0.687 0.000 1.481 527 G CA -1.051 43.246 45.100 -1.338 0.000 0.914 527 G HN 0.010 nan 8.290 nan 0.000 0.638 528 F N 1.240 120.985 119.950 -0.341 0.000 2.571 528 F HA 0.286 4.821 4.527 0.014 0.000 0.384 528 F C 1.409 177.163 175.800 -0.076 0.000 1.058 528 F CA -0.512 57.451 58.000 -0.062 0.000 1.200 528 F CB 0.460 39.468 39.000 0.013 0.000 1.077 528 F HN 0.119 nan 8.300 nan 0.000 0.558 529 I N 5.569 126.204 120.570 0.109 0.000 2.517 529 I HA 0.037 4.215 4.170 0.013 0.000 0.285 529 I C 1.274 177.383 176.117 -0.014 0.000 1.106 529 I CA 0.070 61.366 61.300 -0.007 0.000 1.402 529 I CB 0.839 38.792 38.000 -0.079 0.000 1.399 529 I HN 0.614 nan 8.210 nan 0.000 0.535 530 R N 4.798 125.280 120.500 -0.031 0.000 2.128 530 R HA 0.087 4.435 4.340 0.013 0.000 0.211 530 R C 0.025 176.271 176.300 -0.089 0.000 1.067 530 R CA 0.428 56.509 56.100 -0.032 0.000 1.010 530 R CB -0.355 29.939 30.300 -0.010 0.000 0.922 530 R HN 0.903 nan 8.270 nan 0.000 0.457 531 N N -2.207 116.406 118.700 -0.145 0.000 3.265 531 N HA 0.121 4.869 4.740 0.013 0.000 0.235 531 N C -1.411 173.986 175.510 -0.188 0.000 1.343 531 N CA -0.732 52.213 53.050 -0.175 0.000 0.904 531 N CB 0.367 38.794 38.487 -0.100 0.000 1.492 531 N HN -0.202 nan 8.380 nan 0.000 0.504 532 Y N -0.510 119.826 120.300 0.060 0.000 2.545 532 Y HA 0.784 5.342 4.550 0.013 0.000 0.324 532 Y C 0.216 176.092 175.900 -0.039 0.000 1.220 532 Y CA -0.511 57.590 58.100 0.001 0.000 1.290 532 Y CB 2.055 40.398 38.460 -0.195 0.000 1.355 532 Y HN 0.555 nan 8.280 nan 0.000 0.516 533 T N 2.240 116.850 114.554 0.092 0.000 3.143 533 T HA 0.462 4.820 4.350 0.013 0.000 0.312 533 T C -0.968 173.498 174.700 -0.389 0.000 0.986 533 T CA -0.583 61.417 62.100 -0.167 0.000 1.024 533 T CB 0.362 69.191 68.868 -0.065 0.000 1.030 533 T HN 0.343 nan 8.240 nan 0.000 0.448 534 I N 3.932 124.206 120.570 -0.494 0.000 2.315 534 I HA 0.464 4.642 4.170 0.013 0.000 0.291 534 I C -0.677 175.215 176.117 -0.376 0.000 1.006 534 I CA -0.619 60.458 61.300 -0.371 0.000 1.265 534 I CB 0.616 38.406 38.000 -0.350 0.000 1.387 534 I HN 0.473 nan 8.210 nan 0.000 0.475 535 F N 6.593 126.567 119.950 0.039 0.000 2.422 535 F HA 0.599 5.134 4.527 0.013 0.000 0.333 535 F C -0.173 175.740 175.800 0.188 0.000 1.095 535 F CA -0.694 57.335 58.000 0.048 0.000 1.038 535 F CB 1.279 40.290 39.000 0.019 0.000 1.156 535 F HN 0.355 nan 8.300 nan 0.000 0.483 536 Y N -0.622 119.797 120.300 0.198 0.000 2.558 536 Y HA 0.810 5.368 4.550 0.013 0.000 0.333 536 Y C -0.833 175.168 175.900 0.168 0.000 1.125 536 Y CA -1.564 56.641 58.100 0.175 0.000 1.039 536 Y CB 1.326 39.856 38.460 0.117 0.000 1.331 536 Y HN 0.651 nan 8.280 nan 0.000 0.456 537 R N -0.607 120.093 120.500 0.335 0.000 2.747 537 R HA 0.886 5.234 4.340 0.013 0.000 0.272 537 R C -1.529 174.994 176.300 0.371 0.000 1.032 537 R CA -0.474 55.782 56.100 0.260 0.000 0.896 537 R CB 0.840 31.219 30.300 0.133 0.000 1.253 537 R HN 0.957 nan 8.270 nan 0.000 0.461 538 T N -0.715 113.999 114.554 0.266 0.000 2.923 538 T HA 0.643 5.001 4.350 0.013 0.000 0.281 538 T C 2.113 176.861 174.700 0.079 0.000 0.995 538 T CA -0.031 62.162 62.100 0.156 0.000 0.985 538 T CB 1.188 70.102 68.868 0.076 0.000 1.114 538 T HN 1.181 nan 8.240 nan 0.000 0.548 539 I N -0.259 120.324 120.570 0.023 0.000 2.315 539 I HA 0.076 4.254 4.170 0.013 0.000 0.251 539 I C 2.298 178.425 176.117 0.017 0.000 1.125 539 I CA 2.541 63.849 61.300 0.013 0.000 1.392 539 I CB -1.816 36.176 38.000 -0.014 0.000 1.065 539 I HN 0.784 nan 8.210 nan 0.000 0.424 540 I N -0.225 120.355 120.570 0.017 0.000 4.240 540 I HA 0.753 4.931 4.170 0.013 0.000 0.331 540 I C 1.244 177.380 176.117 0.031 0.000 1.381 540 I CA 0.676 61.986 61.300 0.017 0.000 1.136 540 I CB -0.729 37.274 38.000 0.005 0.000 1.137 540 I HN 0.622 nan 8.210 nan 0.000 0.411 541 G N -0.001 108.831 108.800 0.052 0.000 2.583 541 G HA2 0.514 4.482 3.960 0.013 0.000 0.280 541 G HA3 0.514 4.482 3.960 0.013 0.000 0.280 541 G C -0.416 174.516 174.900 0.054 0.000 1.376 541 G CA -0.451 44.689 45.100 0.066 0.000 1.043 541 G HN 0.301 nan 8.290 nan 0.000 0.538 542 N N -0.237 118.491 118.700 0.047 0.000 2.472 542 N HA 0.265 5.013 4.740 0.013 0.000 0.289 542 N C -0.623 174.885 175.510 -0.003 0.000 1.156 542 N CA -0.459 52.603 53.050 0.020 0.000 0.940 542 N CB 2.003 40.495 38.487 0.009 0.000 1.200 542 N HN 0.626 nan 8.380 nan 0.000 0.511 543 E N 0.030 120.223 120.200 -0.012 0.000 2.194 543 E HA 0.210 4.568 4.350 0.013 0.000 0.284 543 E C -0.868 175.668 176.600 -0.106 0.000 1.035 543 E CA -0.244 56.136 56.400 -0.033 0.000 0.836 543 E CB 0.516 30.237 29.700 0.035 0.000 1.070 543 E HN 0.309 nan 8.360 nan 0.000 0.401 544 T N 2.909 117.268 114.554 -0.323 0.000 2.824 544 T HA 0.607 4.965 4.350 0.013 0.000 0.280 544 T C -0.741 173.749 174.700 -0.350 0.000 0.995 544 T CA -0.491 61.370 62.100 -0.399 0.000 1.009 544 T CB 1.461 69.924 68.868 -0.677 0.000 0.955 544 T HN 0.558 nan 8.240 nan 0.000 0.452 545 A N 2.608 125.293 122.820 -0.225 0.000 2.355 545 A HA 0.846 5.174 4.320 0.013 0.000 0.324 545 A C -0.898 176.524 177.584 -0.269 0.000 1.117 545 A CA -0.613 51.221 52.037 -0.338 0.000 0.785 545 A CB 1.091 19.899 19.000 -0.319 0.000 1.254 545 A HN 0.665 nan 8.150 nan 0.000 0.453 546 V N 2.233 121.945 119.914 -0.338 0.000 2.760 546 V HA 0.333 4.461 4.120 0.013 0.000 0.309 546 V C -0.682 175.231 176.094 -0.302 0.000 1.077 546 V CA -1.021 61.121 62.300 -0.262 0.000 0.910 546 V CB 2.114 33.761 31.823 -0.294 0.000 1.008 546 V HN 0.905 nan 8.190 nan 0.000 0.424 547 N N 1.888 120.464 118.700 -0.207 0.000 2.518 547 N HA 0.646 5.394 4.740 0.013 0.000 0.283 547 N C -0.797 174.632 175.510 -0.134 0.000 1.119 547 N CA -0.110 52.837 53.050 -0.173 0.000 0.983 547 N CB 1.742 40.144 38.487 -0.141 0.000 1.139 547 N HN 0.475 nan 8.380 nan 0.000 0.465 548 V N 1.330 121.196 119.914 -0.079 0.000 2.638 548 V HA 0.199 4.327 4.120 0.013 0.000 0.306 548 V C -0.128 175.976 176.094 0.016 0.000 1.052 548 V CA -1.041 61.254 62.300 -0.008 0.000 0.885 548 V CB 2.014 33.911 31.823 0.124 0.000 0.999 548 V HN 0.568 nan 8.190 nan 0.000 0.424 549 D N 2.873 123.157 120.400 -0.194 0.000 2.478 549 D HA 0.160 4.808 4.640 0.013 0.000 0.234 549 D C 1.334 177.722 176.300 0.147 0.000 1.154 549 D CA 1.082 55.004 54.000 -0.130 0.000 0.874 549 D CB 1.617 42.226 40.800 -0.320 0.000 1.198 549 D HN 0.845 nan 8.370 nan 0.000 0.455 550 S N 1.246 117.005 115.700 0.097 0.000 2.507 550 S HA -0.112 4.366 4.470 0.013 0.000 0.235 550 S C 1.596 176.409 174.600 0.356 0.000 0.988 550 S CA 1.417 59.670 58.200 0.088 0.000 0.944 550 S CB -0.298 62.874 63.200 -0.048 0.000 0.762 550 S HN 0.447 nan 8.310 nan 0.000 0.526 551 S N -0.257 115.658 115.700 0.359 0.000 2.535 551 S HA 0.195 4.673 4.470 0.013 0.000 0.214 551 S C 0.228 175.064 174.600 0.394 0.000 0.980 551 S CA -0.491 57.914 58.200 0.342 0.000 0.907 551 S CB -0.179 63.175 63.200 0.257 0.000 0.790 551 S HN 0.507 nan 8.310 nan 0.000 0.510 552 H N 2.272 121.500 119.070 0.263 0.000 2.582 552 H HA 0.475 5.039 4.556 0.013 0.000 0.345 552 H C 1.232 176.495 175.328 -0.108 0.000 1.104 552 H CA 0.605 56.732 56.048 0.132 0.000 1.390 552 H CB 1.460 31.374 29.762 0.253 0.000 1.461 552 H HN 0.350 nan 8.280 nan 0.000 0.551 553 T N -1.568 112.721 114.554 -0.443 0.000 3.091 553 T HA 0.469 4.827 4.350 0.013 0.000 0.277 553 T C 0.371 174.214 174.700 -1.428 0.000 0.996 553 T CA 0.201 61.618 62.100 -1.139 0.000 0.897 553 T CB -0.072 68.416 68.868 -0.633 0.000 1.109 553 T HN 0.696 nan 8.240 nan 0.000 0.534 554 E N 0.256 119.894 120.200 -0.937 0.000 2.354 554 E HA 0.632 4.990 4.350 0.013 0.000 0.283 554 E C -2.069 174.531 176.600 -0.000 0.000 0.938 554 E CA -1.159 54.934 56.400 -0.513 0.000 0.777 554 E CB 1.509 31.021 29.700 -0.314 0.000 1.222 554 E HN 0.478 nan 8.360 nan 0.000 0.423 555 Y N 0.447 120.794 120.300 0.077 0.000 2.534 555 Y HA 0.666 5.224 4.550 0.013 0.000 0.345 555 Y C -0.625 175.313 175.900 0.064 0.000 1.031 555 Y CA -0.621 57.579 58.100 0.167 0.000 1.022 555 Y CB 2.647 41.294 38.460 0.313 0.000 1.292 555 Y HN 0.523 nan 8.280 nan 0.000 0.459 556 T N 6.544 120.650 114.554 -0.748 0.000 2.893 556 T HA 0.390 4.748 4.350 0.013 0.000 0.324 556 T C -0.559 173.807 174.700 -0.557 0.000 1.082 556 T CA -0.590 61.228 62.100 -0.469 0.000 0.983 556 T CB 0.099 68.788 68.868 -0.299 0.000 1.005 556 T HN 0.511 nan 8.240 nan 0.000 0.475 557 L N 2.912 123.994 121.223 -0.235 0.000 2.534 557 L HA 0.187 4.535 4.340 0.013 0.000 0.271 557 L C 0.894 177.694 176.870 -0.117 0.000 1.178 557 L CA 0.070 54.829 54.840 -0.135 0.000 0.907 557 L CB 0.135 42.053 42.059 -0.235 0.000 1.164 557 L HN 0.596 nan 8.230 nan 0.000 0.482 558 S N 0.881 116.543 115.700 -0.064 0.000 2.738 558 S HA 0.305 4.783 4.470 0.013 0.000 0.284 558 S C 0.313 174.924 174.600 0.017 0.000 1.146 558 S CA -0.694 57.493 58.200 -0.022 0.000 0.997 558 S CB 1.552 64.747 63.200 -0.008 0.000 1.081 558 S HN 0.707 nan 8.310 nan 0.000 0.553 559 S N 0.372 116.093 115.700 0.036 0.000 3.405 559 S HA -0.140 4.338 4.470 0.013 0.000 0.373 559 S C -0.472 174.180 174.600 0.087 0.000 0.939 559 S CA 0.221 58.459 58.200 0.064 0.000 1.295 559 S CB -1.702 61.544 63.200 0.077 0.000 0.919 559 S HN 0.478 nan 8.310 nan 0.000 0.535 560 L N 0.971 122.249 121.223 0.091 0.000 2.331 560 L HA 0.489 4.837 4.340 0.013 0.000 0.275 560 L C 0.743 177.728 176.870 0.193 0.000 1.022 560 L CA -0.791 54.151 54.840 0.171 0.000 0.812 560 L CB 1.639 43.793 42.059 0.158 0.000 1.257 560 L HN 0.190 nan 8.230 nan 0.000 0.435 561 T N 0.476 115.187 114.554 0.262 0.000 2.856 561 T HA 0.204 4.562 4.350 0.013 0.000 0.292 561 T C 0.307 175.041 174.700 0.057 0.000 0.980 561 T CA -0.671 61.501 62.100 0.121 0.000 1.091 561 T CB 1.013 69.926 68.868 0.075 0.000 0.936 561 T HN 0.701 nan 8.240 nan 0.000 0.503 562 S N 2.075 117.791 115.700 0.027 0.000 2.572 562 S HA 0.198 4.676 4.470 0.013 0.000 0.279 562 S C 0.215 174.788 174.600 -0.044 0.000 1.341 562 S CA -0.699 57.502 58.200 0.001 0.000 1.043 562 S CB 0.003 63.207 63.200 0.006 0.000 0.887 562 S HN 0.884 nan 8.310 nan 0.000 0.516 563 D N 0.429 120.792 120.400 -0.061 0.000 2.904 563 D HA -0.148 4.500 4.640 0.013 0.000 0.231 563 D C -0.646 175.565 176.300 -0.150 0.000 1.185 563 D CA 1.387 55.333 54.000 -0.091 0.000 0.783 563 D CB -1.346 39.417 40.800 -0.061 0.000 0.961 563 D HN 0.754 nan 8.370 nan 0.000 0.409 564 T N 0.915 115.320 114.554 -0.247 0.000 2.883 564 T HA 0.556 4.914 4.350 0.013 0.000 0.301 564 T C -0.668 173.717 174.700 -0.525 0.000 1.158 564 T CA -0.860 61.007 62.100 -0.388 0.000 1.007 564 T CB 1.475 70.027 68.868 -0.526 0.000 1.186 564 T HN 0.214 nan 8.240 nan 0.000 0.499 565 L N 2.292 123.225 121.223 -0.484 0.000 2.275 565 L HA 0.638 4.986 4.340 0.013 0.000 0.288 565 L C -1.689 174.904 176.870 -0.461 0.000 1.046 565 L CA -0.279 54.318 54.840 -0.406 0.000 0.805 565 L CB 0.246 42.181 42.059 -0.207 0.000 1.193 565 L HN 0.578 nan 8.230 nan 0.000 0.426 566 Y N 4.575 124.762 120.300 -0.188 0.000 2.468 566 Y HA 0.646 5.204 4.550 0.013 0.000 0.342 566 Y C -0.297 175.738 175.900 0.225 0.000 1.021 566 Y CA -0.850 57.278 58.100 0.046 0.000 1.079 566 Y CB 2.063 40.584 38.460 0.102 0.000 1.226 566 Y HN 0.469 nan 8.280 nan 0.000 0.460 567 M N 3.348 123.220 119.600 0.454 0.000 2.181 567 M HA 0.620 5.108 4.480 0.013 0.000 0.323 567 M C -1.441 175.092 176.300 0.389 0.000 1.004 567 M CA -0.550 54.955 55.300 0.341 0.000 0.941 567 M CB 1.513 34.241 32.600 0.214 0.000 1.579 567 M HN 0.255 nan 8.290 nan 0.000 0.427 568 V N 3.218 123.366 119.914 0.390 0.000 2.823 568 V HA 0.782 4.910 4.120 0.013 0.000 0.312 568 V C -0.510 175.749 176.094 0.276 0.000 1.072 568 V CA -0.800 61.712 62.300 0.353 0.000 0.937 568 V CB 2.301 34.314 31.823 0.316 0.000 1.013 568 V HN 0.937 nan 8.190 nan 0.000 0.430 569 R N 3.835 124.475 120.500 0.235 0.000 2.680 569 R HA 0.769 5.117 4.340 0.013 0.000 0.269 569 R C -1.976 174.428 176.300 0.174 0.000 1.026 569 R CA -0.789 55.413 56.100 0.169 0.000 0.889 569 R CB 2.079 32.461 30.300 0.136 0.000 1.241 569 R HN 0.657 nan 8.270 nan 0.000 0.463 570 M N 1.339 120.970 119.600 0.051 0.000 2.724 570 M HA 0.726 5.214 4.480 0.013 0.000 0.310 570 M C -0.735 175.589 176.300 0.040 0.000 1.217 570 M CA -1.028 54.253 55.300 -0.031 0.000 0.894 570 M CB 2.514 34.921 32.600 -0.322 0.000 1.719 570 M HN 0.866 nan 8.290 nan 0.000 0.479 571 A N 0.967 123.813 122.820 0.043 0.000 2.435 571 A HA 0.939 5.266 4.320 0.013 0.000 0.304 571 A C -1.482 176.026 177.584 -0.127 0.000 1.064 571 A CA -0.687 51.317 52.037 -0.056 0.000 0.727 571 A CB 1.535 20.540 19.000 0.007 0.000 1.284 571 A HN 0.853 nan 8.150 nan 0.000 0.415 572 A N 0.840 123.483 122.820 -0.296 0.000 2.331 572 A HA 0.764 5.092 4.320 0.013 0.000 0.320 572 A C -1.544 175.769 177.584 -0.451 0.000 1.138 572 A CA -0.334 51.571 52.037 -0.219 0.000 0.790 572 A CB 0.551 19.518 19.000 -0.055 0.000 1.206 572 A HN 0.767 nan 8.150 nan 0.000 0.470 573 Y N 0.919 121.151 120.300 -0.113 0.000 2.376 573 Y HA 0.556 5.114 4.550 0.013 0.000 0.340 573 Y C 1.076 176.919 175.900 -0.095 0.000 0.965 573 Y CA -0.245 57.804 58.100 -0.084 0.000 1.078 573 Y CB 2.398 40.813 38.460 -0.074 0.000 1.193 573 Y HN 0.811 nan 8.280 nan 0.000 0.452 574 T N -2.903 111.681 114.554 0.051 0.000 2.922 574 T HA 0.223 4.581 4.350 0.013 0.000 0.281 574 T C 0.588 175.304 174.700 0.027 0.000 1.005 574 T CA -0.799 61.300 62.100 -0.001 0.000 0.982 574 T CB 1.106 69.924 68.868 -0.085 0.000 1.158 574 T HN 0.536 nan 8.240 nan 0.000 0.566 575 D N 0.360 120.762 120.400 0.004 0.000 2.351 575 D HA -0.049 4.599 4.640 0.013 0.000 0.216 575 D C 0.910 177.218 176.300 0.012 0.000 0.968 575 D CA 0.875 54.884 54.000 0.016 0.000 0.899 575 D CB 0.205 41.020 40.800 0.024 0.000 0.907 575 D HN 0.540 nan 8.370 nan 0.000 0.514 576 E N -0.280 119.922 120.200 0.003 0.000 2.660 576 E HA 0.374 4.732 4.350 0.013 0.000 0.216 576 E C 0.930 177.542 176.600 0.021 0.000 0.986 576 E CA -0.193 56.210 56.400 0.005 0.000 1.037 576 E CB 1.481 31.172 29.700 -0.015 0.000 1.041 576 E HN 0.160 nan 8.360 nan 0.000 0.480 577 G N -0.437 108.396 108.800 0.055 0.000 2.361 577 G HA2 0.279 4.247 3.960 0.013 0.000 0.331 577 G HA3 0.279 4.247 3.960 0.013 0.000 0.331 577 G C -0.490 174.455 174.900 0.075 0.000 1.324 577 G CA -0.511 44.642 45.100 0.088 0.000 0.984 577 G HN 0.247 nan 8.290 nan 0.000 0.586 578 G N -1.043 107.755 108.800 -0.004 0.000 2.714 578 G HA2 0.822 4.790 3.960 0.013 0.000 0.292 578 G HA3 0.822 4.790 3.960 0.013 0.000 0.292 578 G C -1.283 173.437 174.900 -0.300 0.000 1.308 578 G CA -0.414 44.443 45.100 -0.405 0.000 0.964 578 G HN 0.894 nan 8.290 nan 0.000 0.484 579 K N 0.268 120.448 120.400 -0.366 0.000 2.513 579 K HA 0.424 4.752 4.320 0.013 0.000 0.251 579 K C -1.271 175.224 176.600 -0.175 0.000 0.939 579 K CA -0.627 55.542 56.287 -0.197 0.000 0.793 579 K CB 1.627 34.051 32.500 -0.127 0.000 1.241 579 K HN 0.369 nan 8.250 nan 0.000 0.431 580 D N 1.345 121.677 120.400 -0.113 0.000 2.360 580 D HA 0.346 4.994 4.640 0.013 0.000 0.242 580 D C 0.478 176.751 176.300 -0.044 0.000 1.184 580 D CA 0.149 54.108 54.000 -0.067 0.000 0.930 580 D CB 1.182 41.936 40.800 -0.076 0.000 1.161 580 D HN 0.638 nan 8.370 nan 0.000 0.447 581 G N -0.384 108.404 108.800 -0.019 0.000 2.795 581 G HA2 0.564 4.532 3.960 0.013 0.000 0.267 581 G HA3 0.564 4.532 3.960 0.013 0.000 0.267 581 G C -2.544 172.365 174.900 0.015 0.000 1.362 581 G CA -0.968 44.128 45.100 -0.007 0.000 1.048 581 G HN 0.286 nan 8.290 nan 0.000 0.547 582 P HA 0.462 nan 4.420 nan 0.000 0.281 582 P C 0.147 177.506 177.300 0.098 0.000 1.252 582 P CA -0.112 63.023 63.100 0.058 0.000 0.778 582 P CB 0.488 32.229 31.700 0.069 0.000 0.895 583 E N 2.675 122.934 120.200 0.098 0.000 2.418 583 E HA 0.287 4.645 4.350 0.013 0.000 0.261 583 E C -1.097 175.638 176.600 0.224 0.000 1.070 583 E CA 0.092 56.575 56.400 0.138 0.000 0.931 583 E CB 0.124 29.879 29.700 0.092 0.000 0.954 583 E HN 0.562 nan 8.360 nan 0.000 0.439 584 F N 0.364 120.361 119.950 0.078 0.000 2.601 584 F HA 0.656 5.191 4.527 0.013 0.000 0.309 584 F C -0.540 175.353 175.800 0.155 0.000 1.089 584 F CA -0.287 57.765 58.000 0.087 0.000 0.940 584 F CB 2.523 41.552 39.000 0.048 0.000 1.273 584 F HN 0.468 nan 8.300 nan 0.000 0.450 585 T N 5.828 119.943 114.554 -0.733 0.000 2.909 585 T HA 0.718 5.076 4.350 0.013 0.000 0.299 585 T C -1.207 173.291 174.700 -0.336 0.000 1.073 585 T CA -0.495 61.434 62.100 -0.285 0.000 0.999 585 T CB 1.660 70.451 68.868 -0.129 0.000 1.098 585 T HN 0.633 nan 8.240 nan 0.000 0.477 586 F N -1.258 118.558 119.950 -0.224 0.000 2.985 586 F HA 0.870 5.405 4.527 0.013 0.000 0.322 586 F C -1.057 174.744 175.800 0.001 0.000 1.187 586 F CA -1.125 56.819 58.000 -0.093 0.000 0.910 586 F CB 1.795 40.838 39.000 0.071 0.000 1.411 586 F HN 0.625 nan 8.300 nan 0.000 0.492 587 T N 0.430 114.830 114.554 -0.258 0.000 3.071 587 T HA 0.584 4.942 4.350 0.013 0.000 0.311 587 T C -0.310 174.250 174.700 -0.233 0.000 1.042 587 T CA 0.317 62.209 62.100 -0.348 0.000 1.028 587 T CB 0.723 69.485 68.868 -0.176 0.000 1.068 587 T HN 1.296 nan 8.240 nan 0.000 0.451 588 T N 0.000 114.393 114.554 -0.268 0.000 3.816 588 T HA 0.000 4.358 4.350 0.013 0.000 0.228 588 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 588 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 588 T HN 0.000 nan 8.240 nan 0.000 0.658