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 3pry_1_B DATA FIRST_RESID 284 DATA SEQUENCE KTKPIWTRNP DDITQEEYGE FYKSLTNDWE DHLAVKHFSV EGQLEFRALL DATA SEQUENCE FIPRRAPXXX XXXXXXXNNI KLYVRRVFIM DSCDELIPEY LNFIRGVVDS DATA SEQUENCE EDLPLNXXXE MLQQSKILKV IRKNIVKKCL ELFSELAEDK ENYKKFYEAF DATA SEQUENCE SKNLKLGIHE DSTNRRRLSE LLRYHTSQSG DEMTSLSEYV SRMKETQKSI DATA SEQUENCE YYITGESKEQ VANSAFVERV RKRGFEVVYM TEPIDEYCVQ QLKEFDGKSL DATA SEQUENCE VSVTKEGLEL AENL 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 284 K HA 0.000 nan 4.320 nan 0.000 0.191 284 K C 0.000 176.576 176.600 -0.040 0.000 0.988 284 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 284 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 285 T N 1.039 115.555 114.554 -0.062 0.000 2.831 285 T HA 0.535 4.857 4.350 -0.048 0.000 0.287 285 T C -1.247 173.374 174.700 -0.131 0.000 1.070 285 T CA 0.134 62.185 62.100 -0.082 0.000 1.010 285 T CB 1.259 70.082 68.868 -0.075 0.000 1.264 285 T HN 0.663 nan 8.240 nan 0.000 0.532 286 K N 1.687 121.994 120.400 -0.155 0.000 2.469 286 K HA 0.338 4.629 4.320 -0.048 0.000 0.274 286 K C -2.566 173.816 176.600 -0.364 0.000 0.983 286 K CA -0.947 55.199 56.287 -0.234 0.000 0.974 286 K CB -0.559 31.818 32.500 -0.206 0.000 0.913 286 K HN 0.190 nan 8.250 nan 0.000 0.493 287 P HA -0.015 nan 4.420 nan 0.000 0.269 287 P C 0.602 177.394 177.300 -0.847 0.000 1.215 287 P CA -0.345 62.188 63.100 -0.945 0.000 0.780 287 P CB 0.499 30.981 31.700 -2.030 0.000 0.898 288 I N 1.499 121.685 120.570 -0.640 0.000 2.300 288 I HA -0.242 3.899 4.170 -0.048 0.000 0.252 288 I C 1.316 177.280 176.117 -0.255 0.000 1.119 288 I CA 1.511 62.577 61.300 -0.390 0.000 1.384 288 I CB -0.137 37.642 38.000 -0.368 0.000 1.062 288 I HN 0.510 nan 8.210 nan 0.000 0.426 289 W N 0.505 121.619 121.300 -0.309 0.000 2.678 289 W HA 0.015 4.640 4.660 -0.059 0.000 0.256 289 W C 2.101 178.647 176.519 0.044 0.000 1.280 289 W CA 0.979 58.200 57.345 -0.207 0.000 1.345 289 W CB -1.613 27.637 29.460 -0.349 0.000 1.118 289 W HN 0.124 nan 8.180 nan 0.000 0.629 290 T N -1.943 112.465 114.554 -0.243 0.000 3.100 290 T HA 0.259 4.580 4.350 -0.048 0.000 0.253 290 T C 0.894 175.533 174.700 -0.103 0.000 1.118 290 T CA -0.223 61.791 62.100 -0.144 0.000 1.058 290 T CB -0.129 68.565 68.868 -0.290 0.000 0.953 290 T HN 0.056 nan 8.240 nan 0.000 0.515 291 R N 1.778 122.225 120.500 -0.088 0.000 2.543 291 R HA 0.370 4.682 4.340 -0.048 0.000 0.268 291 R C 0.133 176.367 176.300 -0.111 0.000 1.067 291 R CA -0.767 55.277 56.100 -0.092 0.000 1.142 291 R CB 0.314 30.554 30.300 -0.100 0.000 1.110 291 R HN 0.119 nan 8.270 nan 0.000 0.549 292 N N 1.917 120.547 118.700 -0.117 0.000 2.468 292 N HA 0.011 4.723 4.740 -0.048 0.000 0.265 292 N C -1.902 173.529 175.510 -0.132 0.000 1.199 292 N CA -1.428 51.539 53.050 -0.139 0.000 0.928 292 N CB 1.186 39.618 38.487 -0.092 0.000 1.059 292 N HN 0.264 nan 8.380 nan 0.000 0.467 293 P HA -0.086 nan 4.420 nan 0.000 0.219 293 P C 0.570 177.886 177.300 0.028 0.000 1.146 293 P CA 0.864 63.949 63.100 -0.025 0.000 0.808 293 P CB 0.387 32.061 31.700 -0.044 0.000 0.779 294 D N 0.498 120.888 120.400 -0.016 0.000 2.160 294 D HA -0.202 4.409 4.640 -0.048 0.000 0.189 294 D C 1.112 177.413 176.300 0.002 0.000 1.003 294 D CA 1.920 55.919 54.000 -0.001 0.000 0.846 294 D CB -0.803 39.985 40.800 -0.020 0.000 0.949 294 D HN 0.371 nan 8.370 nan 0.000 0.446 295 D N -0.554 119.831 120.400 -0.025 0.000 2.342 295 D HA 0.057 4.669 4.640 -0.048 0.000 0.221 295 D C 0.404 176.667 176.300 -0.061 0.000 1.101 295 D CA -0.238 53.742 54.000 -0.033 0.000 0.837 295 D CB -0.482 40.294 40.800 -0.039 0.000 0.938 295 D HN 0.219 nan 8.370 nan 0.000 0.508 296 I N 1.221 121.736 120.570 -0.091 0.000 2.440 296 I HA 0.202 4.344 4.170 -0.048 0.000 0.294 296 I C 0.905 176.911 176.117 -0.186 0.000 0.995 296 I CA -0.699 60.465 61.300 -0.226 0.000 1.306 296 I CB 1.627 39.334 38.000 -0.488 0.000 1.407 296 I HN -0.054 nan 8.210 nan 0.000 0.501 297 T N 1.619 116.075 114.554 -0.164 0.000 2.918 297 T HA 0.189 4.511 4.350 -0.048 0.000 0.283 297 T C 0.745 175.505 174.700 0.100 0.000 1.001 297 T CA -0.768 61.328 62.100 -0.006 0.000 1.041 297 T CB 1.550 70.430 68.868 0.019 0.000 1.028 297 T HN 0.482 nan 8.240 nan 0.000 0.511 298 Q N 0.535 120.485 119.800 0.250 0.000 2.291 298 Q HA -0.055 4.256 4.340 -0.048 0.000 0.206 298 Q C 2.607 178.815 176.000 0.347 0.000 0.976 298 Q CA 2.004 58.050 55.803 0.404 0.000 0.875 298 Q CB -0.923 27.995 28.738 0.301 0.000 0.927 298 Q HN 1.017 nan 8.270 nan 0.000 0.450 299 E N 1.702 122.024 120.200 0.204 0.000 2.015 299 E HA -0.194 4.127 4.350 -0.048 0.000 0.191 299 E C 1.773 178.483 176.600 0.183 0.000 0.991 299 E CA 1.330 57.830 56.400 0.168 0.000 0.802 299 E CB -0.586 29.176 29.700 0.103 0.000 0.759 299 E HN 0.602 nan 8.360 nan 0.000 0.447 300 E N -0.704 119.565 120.200 0.114 0.000 2.035 300 E HA -0.205 4.117 4.350 -0.048 0.000 0.204 300 E C 2.086 178.813 176.600 0.211 0.000 1.025 300 E CA 1.573 58.026 56.400 0.087 0.000 0.835 300 E CB -0.440 29.225 29.700 -0.058 0.000 0.764 300 E HN 0.618 nan 8.360 nan 0.000 0.457 301 Y N 0.357 120.807 120.300 0.249 0.000 2.096 301 Y HA -0.270 4.247 4.550 -0.054 0.000 0.278 301 Y C 2.544 178.627 175.900 0.305 0.000 1.192 301 Y CA 1.549 59.835 58.100 0.311 0.000 1.143 301 Y CB -1.229 37.386 38.460 0.259 0.000 0.963 301 Y HN 0.152 nan 8.280 nan 0.000 0.505 302 G N -0.975 108.171 108.800 0.577 0.000 2.418 302 G HA2 -0.230 3.701 3.960 -0.048 0.000 0.217 302 G HA3 -0.230 3.701 3.960 -0.048 0.000 0.217 302 G C 1.570 176.647 174.900 0.295 0.000 1.158 302 G CA 0.958 46.355 45.100 0.496 0.000 0.771 302 G HN 0.442 nan 8.290 nan 0.000 0.545 303 E N -0.688 119.658 120.200 0.243 0.000 2.106 303 E HA -0.065 4.257 4.350 -0.048 0.000 0.192 303 E C 2.010 178.701 176.600 0.152 0.000 0.984 303 E CA 0.537 57.035 56.400 0.164 0.000 0.806 303 E CB -0.169 29.616 29.700 0.142 0.000 0.750 303 E HN 0.472 nan 8.360 nan 0.000 0.458 304 F N 0.370 120.382 119.950 0.102 0.000 2.084 304 F HA -0.235 4.267 4.527 -0.042 0.000 0.296 304 F C 2.227 178.006 175.800 -0.036 0.000 1.111 304 F CA 1.442 59.498 58.000 0.093 0.000 1.224 304 F CB -0.498 38.636 39.000 0.223 0.000 0.991 304 F HN 0.026 nan 8.300 nan 0.000 0.471 305 Y N 1.500 121.610 120.300 -0.318 0.000 2.114 305 Y HA -0.308 4.213 4.550 -0.049 0.000 0.282 305 Y C 2.311 177.962 175.900 -0.414 0.000 1.165 305 Y CA 2.441 60.103 58.100 -0.731 0.000 1.148 305 Y CB -0.633 37.183 38.460 -1.074 0.000 0.972 305 Y HN 0.054 nan 8.280 nan 0.000 0.504 306 K N -0.236 119.986 120.400 -0.296 0.000 2.097 306 K HA -0.163 4.129 4.320 -0.048 0.000 0.206 306 K C 2.454 178.865 176.600 -0.314 0.000 1.049 306 K CA 1.706 57.825 56.287 -0.281 0.000 0.933 306 K CB -0.325 32.154 32.500 -0.035 0.000 0.717 306 K HN 0.489 nan 8.250 nan 0.000 0.442 307 S N 0.801 116.327 115.700 -0.290 0.000 2.436 307 S HA -0.068 4.374 4.470 -0.048 0.000 0.228 307 S C 1.980 176.352 174.600 -0.380 0.000 1.014 307 S CA 0.423 58.465 58.200 -0.263 0.000 0.950 307 S CB -0.182 62.915 63.200 -0.172 0.000 0.784 307 S HN 0.195 nan 8.310 nan 0.000 0.504 308 L N 2.810 123.674 121.223 -0.598 0.000 2.046 308 L HA 0.030 4.341 4.340 -0.048 0.000 0.208 308 L C 2.446 179.057 176.870 -0.432 0.000 1.077 308 L CA 2.440 56.938 54.840 -0.571 0.000 0.747 308 L CB -0.904 40.720 42.059 -0.725 0.000 0.896 308 L HN 0.673 nan 8.230 nan 0.000 0.432 309 T N -5.443 108.782 114.554 -0.548 0.000 2.985 309 T HA 0.161 4.483 4.350 -0.048 0.000 0.254 309 T C 0.804 175.316 174.700 -0.312 0.000 1.021 309 T CA 0.232 62.060 62.100 -0.454 0.000 0.957 309 T CB -0.185 68.266 68.868 -0.696 0.000 1.047 309 T HN 0.362 nan 8.240 nan 0.000 0.511 310 N N 2.974 121.505 118.700 -0.282 0.000 2.714 310 N HA -0.113 4.599 4.740 -0.048 0.000 0.250 310 N C -0.890 174.552 175.510 -0.113 0.000 1.117 310 N CA 1.553 54.509 53.050 -0.155 0.000 0.719 310 N CB -1.317 37.113 38.487 -0.095 0.000 1.081 310 N HN 0.889 nan 8.380 nan 0.000 0.557 311 D N -0.800 119.481 120.400 -0.199 0.000 2.268 311 D HA 0.272 4.884 4.640 -0.048 0.000 0.249 311 D C 1.374 177.632 176.300 -0.070 0.000 1.008 311 D CA -0.801 53.097 54.000 -0.171 0.000 0.939 311 D CB 0.114 40.704 40.800 -0.351 0.000 1.170 311 D HN 0.250 nan 8.370 nan 0.000 0.468 312 W N 0.678 121.994 121.300 0.027 0.000 2.518 312 W HA 0.234 4.867 4.660 -0.045 0.000 0.273 312 W C 0.329 176.884 176.519 0.059 0.000 1.247 312 W CA -0.284 57.079 57.345 0.031 0.000 1.288 312 W CB -0.362 29.111 29.460 0.021 0.000 1.107 312 W HN 0.235 nan 8.180 nan 0.000 0.586 313 E N 2.371 122.342 120.200 -0.382 0.000 2.277 313 E HA 0.004 4.325 4.350 -0.048 0.000 0.274 313 E C 0.434 177.042 176.600 0.013 0.000 1.022 313 E CA -0.533 55.765 56.400 -0.170 0.000 0.853 313 E CB 0.815 30.300 29.700 -0.358 0.000 1.086 313 E HN 0.069 nan 8.360 nan 0.000 0.397 314 D N 2.089 122.509 120.400 0.033 0.000 2.398 314 D HA -0.054 4.557 4.640 -0.048 0.000 0.247 314 D C 0.204 176.385 176.300 -0.197 0.000 1.227 314 D CA -0.249 53.774 54.000 0.038 0.000 0.980 314 D CB 0.408 41.190 40.800 -0.030 0.000 1.106 314 D HN 0.511 nan 8.370 nan 0.000 0.493 315 H N -0.748 118.045 119.070 -0.462 0.000 2.822 315 H HA 0.005 4.534 4.556 -0.046 0.000 0.373 315 H C 0.610 175.830 175.328 -0.180 0.000 1.223 315 H CA -0.618 55.054 56.048 -0.626 0.000 1.436 315 H CB 0.888 30.326 29.762 -0.541 0.000 1.439 315 H HN 0.358 nan 8.280 nan 0.000 0.618 316 L N 0.925 122.127 121.223 -0.035 0.000 2.202 316 L HA 0.350 4.662 4.340 -0.048 0.000 0.205 316 L C 0.551 177.497 176.870 0.126 0.000 1.083 316 L CA 1.471 56.337 54.840 0.043 0.000 0.790 316 L CB -0.339 41.812 42.059 0.154 0.000 0.942 316 L HN 0.948 nan 8.230 nan 0.000 0.452 317 A N -1.504 121.469 122.820 0.256 0.000 2.594 317 A HA 0.615 4.907 4.320 -0.048 0.000 0.296 317 A C -1.752 175.974 177.584 0.237 0.000 1.061 317 A CA -0.092 52.090 52.037 0.242 0.000 0.689 317 A CB 1.130 20.229 19.000 0.164 0.000 1.280 317 A HN 0.004 nan 8.150 nan 0.000 0.406 318 V N 1.203 121.150 119.914 0.055 0.000 2.841 318 V HA 0.930 5.021 4.120 -0.048 0.000 0.310 318 V C -1.367 174.554 176.094 -0.288 0.000 1.090 318 V CA -0.652 61.468 62.300 -0.299 0.000 0.930 318 V CB 2.094 33.520 31.823 -0.662 0.000 1.014 318 V HN 1.122 nan 8.190 nan 0.000 0.425 319 K N 4.008 124.207 120.400 -0.335 0.000 2.541 319 K HA 0.553 4.845 4.320 -0.048 0.000 0.250 319 K C -1.494 175.065 176.600 -0.069 0.000 0.950 319 K CA -0.380 55.824 56.287 -0.138 0.000 0.805 319 K CB 1.189 33.649 32.500 -0.067 0.000 1.166 319 K HN 0.968 nan 8.250 nan 0.000 0.430 320 H N 4.400 123.422 119.070 -0.078 0.000 2.689 320 H HA 0.623 5.157 4.556 -0.035 0.000 0.346 320 H C -1.447 173.939 175.328 0.096 0.000 1.037 320 H CA -0.975 55.036 56.048 -0.062 0.000 1.234 320 H CB 0.717 30.449 29.762 -0.050 0.000 1.572 320 H HN 0.533 nan 8.280 nan 0.000 0.524 321 F N 1.911 121.942 119.950 0.135 0.000 2.693 321 F HA 0.529 5.000 4.527 -0.094 0.000 0.309 321 F C -1.716 174.044 175.800 -0.066 0.000 1.129 321 F CA -0.950 57.028 58.000 -0.038 0.000 0.948 321 F CB 1.239 40.200 39.000 -0.063 0.000 1.315 321 F HN 0.368 nan 8.300 nan 0.000 0.447 322 S N 1.142 116.850 115.700 0.013 0.000 2.566 322 S HA 0.896 5.338 4.470 -0.048 0.000 0.298 322 S C -1.513 172.966 174.600 -0.202 0.000 1.083 322 S CA -0.721 57.366 58.200 -0.188 0.000 0.978 322 S CB 1.777 64.894 63.200 -0.139 0.000 1.073 322 S HN 0.816 nan 8.310 nan 0.000 0.491 323 V N 1.976 121.549 119.914 -0.568 0.000 2.628 323 V HA 0.652 4.744 4.120 -0.048 0.000 0.306 323 V C -0.179 175.744 176.094 -0.285 0.000 1.045 323 V CA -0.476 61.547 62.300 -0.462 0.000 0.905 323 V CB 1.531 32.936 31.823 -0.697 0.000 0.997 323 V HN 1.039 nan 8.190 nan 0.000 0.436 324 E N 1.250 121.367 120.200 -0.137 0.000 2.456 324 E HA 0.720 5.041 4.350 -0.048 0.000 0.276 324 E C 0.289 176.869 176.600 -0.034 0.000 0.981 324 E CA -0.083 56.273 56.400 -0.072 0.000 0.814 324 E CB 2.613 32.274 29.700 -0.065 0.000 1.382 324 E HN 0.902 nan 8.360 nan 0.000 0.459 325 G N 0.469 109.258 108.800 -0.018 0.000 2.938 325 G HA2 -0.245 3.687 3.960 -0.048 0.000 0.234 325 G HA3 -0.245 3.687 3.960 -0.048 0.000 0.234 325 G C 0.406 175.310 174.900 0.006 0.000 1.707 325 G CA -0.070 45.026 45.100 -0.006 0.000 1.299 325 G HN 0.393 nan 8.290 nan 0.000 0.515 326 Q N -0.070 119.739 119.800 0.015 0.000 2.384 326 Q HA 0.499 4.811 4.340 -0.048 0.000 0.207 326 Q C 0.392 176.415 176.000 0.039 0.000 0.904 326 Q CA 0.500 56.317 55.803 0.023 0.000 0.933 326 Q CB 1.011 29.761 28.738 0.021 0.000 1.077 326 Q HN 0.470 nan 8.270 nan 0.000 0.522 327 L N -0.173 121.082 121.223 0.053 0.000 2.350 327 L HA 0.464 4.775 4.340 -0.048 0.000 0.260 327 L C -1.389 175.531 176.870 0.084 0.000 1.015 327 L CA -0.484 54.411 54.840 0.092 0.000 0.821 327 L CB 2.437 44.581 42.059 0.141 0.000 1.370 327 L HN -0.141 nan 8.230 nan 0.000 0.416 328 E N 2.182 122.458 120.200 0.126 0.000 2.317 328 E HA 0.485 4.807 4.350 -0.048 0.000 0.270 328 E C -1.961 174.748 176.600 0.181 0.000 0.899 328 E CA -0.380 56.063 56.400 0.073 0.000 0.814 328 E CB 1.202 30.929 29.700 0.045 0.000 1.296 328 E HN 0.410 nan 8.360 nan 0.000 0.404 329 F N 0.875 120.831 119.950 0.010 0.000 2.685 329 F HA 0.704 5.241 4.527 0.017 0.000 0.315 329 F C -1.282 174.491 175.800 -0.046 0.000 1.126 329 F CA -1.113 56.880 58.000 -0.011 0.000 0.950 329 F CB 1.288 40.274 39.000 -0.023 0.000 1.360 329 F HN 0.148 nan 8.300 nan 0.000 0.469 330 R N 1.141 121.710 120.500 0.114 0.000 2.686 330 R HA 0.884 5.195 4.340 -0.048 0.000 0.283 330 R C -1.504 174.742 176.300 -0.091 0.000 0.978 330 R CA -1.257 54.807 56.100 -0.060 0.000 0.897 330 R CB 2.224 32.571 30.300 0.079 0.000 1.192 330 R HN 1.015 nan 8.270 nan 0.000 0.457 331 A N 2.150 124.719 122.820 -0.419 0.000 2.414 331 A HA 0.707 4.998 4.320 -0.048 0.000 0.306 331 A C -1.770 175.554 177.584 -0.434 0.000 1.054 331 A CA -0.608 51.150 52.037 -0.465 0.000 0.724 331 A CB 1.703 20.302 19.000 -0.668 0.000 1.267 331 A HN 0.448 nan 8.150 nan 0.000 0.418 332 L N 2.689 123.686 121.223 -0.377 0.000 2.406 332 L HA 0.736 5.048 4.340 -0.048 0.000 0.270 332 L C -1.578 175.017 176.870 -0.459 0.000 0.982 332 L CA -0.303 54.233 54.840 -0.507 0.000 0.843 332 L CB 0.828 42.531 42.059 -0.593 0.000 1.225 332 L HN 0.642 nan 8.230 nan 0.000 0.412 333 L N 4.813 125.710 121.223 -0.544 0.000 2.370 333 L HA 0.644 4.956 4.340 -0.048 0.000 0.266 333 L C -1.311 175.243 176.870 -0.528 0.000 1.002 333 L CA -0.550 54.073 54.840 -0.362 0.000 0.818 333 L CB 2.268 44.238 42.059 -0.149 0.000 1.325 333 L HN 0.408 nan 8.230 nan 0.000 0.418 334 F N 1.710 121.651 119.950 -0.016 0.000 2.569 334 F HA 0.528 5.033 4.527 -0.038 0.000 0.312 334 F C -0.099 175.718 175.800 0.029 0.000 1.109 334 F CA -0.511 57.477 58.000 -0.020 0.000 0.919 334 F CB 1.904 40.919 39.000 0.026 0.000 1.211 334 F HN 0.148 nan 8.300 nan 0.000 0.446 335 I N 4.926 125.656 120.570 0.266 0.000 2.325 335 I HA 0.312 4.453 4.170 -0.048 0.000 0.291 335 I C -2.296 173.977 176.117 0.260 0.000 1.019 335 I CA -1.892 59.600 61.300 0.320 0.000 1.302 335 I CB 1.078 39.340 38.000 0.436 0.000 1.401 335 I HN 0.251 nan 8.210 nan 0.000 0.485 336 P HA 0.236 nan 4.420 nan 0.000 0.274 336 P C 0.164 177.629 177.300 0.275 0.000 1.246 336 P CA -0.383 62.853 63.100 0.227 0.000 0.795 336 P CB 0.714 32.632 31.700 0.364 0.000 1.006 337 R N 0.027 120.587 120.500 0.100 0.000 2.153 337 R HA 0.045 4.356 4.340 -0.048 0.000 0.218 337 R C 0.623 176.907 176.300 -0.027 0.000 1.072 337 R CA 1.009 57.136 56.100 0.044 0.000 0.990 337 R CB -0.023 30.262 30.300 -0.024 0.000 0.889 337 R HN 0.437 nan 8.270 nan 0.000 0.452 338 R N -0.039 120.453 120.500 -0.013 0.000 2.637 338 R HA 0.467 4.779 4.340 -0.048 0.000 0.291 338 R C -1.159 175.098 176.300 -0.072 0.000 0.963 338 R CA -0.657 55.378 56.100 -0.108 0.000 0.901 338 R CB 2.045 32.296 30.300 -0.082 0.000 1.160 338 R HN 0.006 nan 8.270 nan 0.000 0.457 339 A N 4.131 126.767 122.820 -0.306 0.000 2.310 339 A HA 0.440 4.731 4.320 -0.048 0.000 0.300 339 A C -1.803 175.766 177.584 -0.024 0.000 1.269 339 A CA -1.085 50.837 52.037 -0.192 0.000 0.909 339 A CB -0.277 18.403 19.000 -0.533 0.000 1.144 339 A HN 0.476 nan 8.150 nan 0.000 0.540 352 N N 0.020 118.716 118.700 -0.006 0.000 2.395 352 N HA 0.146 4.857 4.740 -0.048 0.000 0.175 352 N C 0.229 175.738 175.510 -0.001 0.000 1.029 352 N CA 0.626 53.673 53.050 -0.005 0.000 0.897 352 N CB 0.532 39.008 38.487 -0.019 0.000 0.991 352 N HN 0.616 nan 8.380 nan 0.000 0.441 353 I N 1.226 121.789 120.570 -0.011 0.000 2.362 353 I HA 0.243 4.385 4.170 -0.048 0.000 0.289 353 I C -0.169 175.959 176.117 0.018 0.000 0.994 353 I CA -0.750 60.547 61.300 -0.006 0.000 1.158 353 I CB 1.704 39.679 38.000 -0.043 0.000 1.315 353 I HN -0.214 nan 8.210 nan 0.000 0.451 354 K N 5.176 125.612 120.400 0.060 0.000 2.249 354 K HA 0.417 4.708 4.320 -0.048 0.000 0.280 354 K C -0.802 175.842 176.600 0.074 0.000 1.033 354 K CA -0.595 55.778 56.287 0.144 0.000 0.946 354 K CB 1.501 34.130 32.500 0.215 0.000 1.005 354 K HN 0.312 nan 8.250 nan 0.000 0.469 355 L N 3.951 125.155 121.223 -0.031 0.000 2.313 355 L HA 0.382 4.693 4.340 -0.048 0.000 0.283 355 L C -1.604 175.160 176.870 -0.176 0.000 1.013 355 L CA -0.262 54.521 54.840 -0.095 0.000 0.816 355 L CB 0.578 42.542 42.059 -0.158 0.000 1.236 355 L HN 0.471 nan 8.230 nan 0.000 0.419 356 Y N 3.347 123.587 120.300 -0.100 0.000 2.468 356 Y HA 0.695 5.218 4.550 -0.046 0.000 0.342 356 Y C -0.450 175.437 175.900 -0.021 0.000 1.021 356 Y CA -0.891 57.193 58.100 -0.027 0.000 1.079 356 Y CB 2.366 40.853 38.460 0.045 0.000 1.226 356 Y HN 0.248 nan 8.280 nan 0.000 0.460 357 V N 3.850 123.860 119.914 0.159 0.000 2.376 357 V HA 0.365 4.457 4.120 -0.048 0.000 0.287 357 V C -0.326 175.858 176.094 0.150 0.000 1.015 357 V CA -1.167 61.198 62.300 0.108 0.000 0.834 357 V CB 1.179 33.018 31.823 0.027 0.000 1.001 357 V HN 0.808 nan 8.190 nan 0.000 0.428 358 R N 4.056 124.649 120.500 0.156 0.000 3.336 358 R HA -0.212 4.100 4.340 -0.048 0.000 0.260 358 R C 0.748 177.162 176.300 0.190 0.000 1.032 358 R CA 0.601 56.788 56.100 0.144 0.000 0.693 358 R CB -1.265 29.092 30.300 0.097 0.000 1.134 358 R HN 0.829 nan 8.270 nan 0.000 0.433 359 R N -3.084 117.588 120.500 0.287 0.000 3.936 359 R HA -0.171 4.141 4.340 -0.048 0.000 0.366 359 R C -0.553 176.047 176.300 0.499 0.000 1.158 359 R CA 1.302 57.619 56.100 0.361 0.000 0.969 359 R CB -1.239 29.171 30.300 0.184 0.000 1.504 359 R HN 0.172 nan 8.270 nan 0.000 0.538 360 V N 1.477 121.671 119.914 0.468 0.000 2.417 360 V HA 0.356 4.447 4.120 -0.048 0.000 0.291 360 V C 0.116 176.359 176.094 0.249 0.000 1.024 360 V CA -0.713 61.811 62.300 0.373 0.000 0.861 360 V CB 1.282 33.211 31.823 0.176 0.000 0.985 360 V HN 0.143 nan 8.190 nan 0.000 0.436 361 F N 5.729 125.608 119.950 -0.119 0.000 2.538 361 F HA 0.292 4.790 4.527 -0.049 0.000 0.371 361 F C 0.799 176.413 175.800 -0.311 0.000 1.087 361 F CA -0.077 57.521 58.000 -0.671 0.000 1.250 361 F CB 0.626 39.269 39.000 -0.596 0.000 1.110 361 F HN 0.317 nan 8.300 nan 0.000 0.570 362 I N 5.535 125.367 120.570 -1.230 0.000 3.718 362 I HA 0.177 4.319 4.170 -0.048 0.000 0.297 362 I C 0.024 175.489 176.117 -1.087 0.000 1.220 362 I CA 0.816 61.595 61.300 -0.868 0.000 1.381 362 I CB -0.627 37.096 38.000 -0.461 0.000 1.238 362 I HN 0.717 nan 8.210 nan 0.000 0.448 363 M N 0.078 118.837 119.600 -1.402 0.000 2.529 363 M HA 0.250 4.702 4.480 -0.048 0.000 0.291 363 M C -1.672 174.510 176.300 -0.197 0.000 1.093 363 M CA -0.633 54.272 55.300 -0.659 0.000 0.890 363 M CB 1.715 34.126 32.600 -0.315 0.000 1.794 363 M HN -0.050 nan 8.290 nan 0.000 0.524 364 D N 0.597 121.111 120.400 0.190 0.000 2.395 364 D HA 0.134 4.746 4.640 -0.048 0.000 0.226 364 D C 0.735 177.056 176.300 0.034 0.000 1.146 364 D CA 0.357 54.446 54.000 0.148 0.000 0.830 364 D CB 0.001 40.896 40.800 0.159 0.000 0.958 364 D HN 0.690 nan 8.370 nan 0.000 0.501 365 S N -1.915 113.776 115.700 -0.016 0.000 2.701 365 S HA 0.136 4.577 4.470 -0.048 0.000 0.242 365 S C 0.418 174.991 174.600 -0.045 0.000 1.025 365 S CA -0.718 57.466 58.200 -0.025 0.000 1.016 365 S CB -0.666 62.519 63.200 -0.026 0.000 0.977 365 S HN 0.300 nan 8.310 nan 0.000 0.546 366 C N 3.189 122.452 119.300 -0.061 0.000 2.619 366 C HA 0.247 4.679 4.460 -0.048 0.000 0.389 366 C C 1.606 176.562 174.990 -0.057 0.000 1.314 366 C CA -0.099 58.877 59.018 -0.070 0.000 1.678 366 C CB -1.134 26.551 27.740 -0.091 0.000 2.398 366 C HN 0.558 nan 8.230 nan 0.000 0.582 367 D N 2.831 123.202 120.400 -0.048 0.000 2.087 367 D HA -0.107 4.505 4.640 -0.048 0.000 0.192 367 D C 1.841 178.113 176.300 -0.047 0.000 0.993 367 D CA 2.204 56.181 54.000 -0.039 0.000 0.828 367 D CB 0.158 40.940 40.800 -0.030 0.000 0.968 367 D HN 0.864 nan 8.370 nan 0.000 0.448 368 E N 0.674 120.844 120.200 -0.051 0.000 2.359 368 E HA 0.131 4.453 4.350 -0.048 0.000 0.187 368 E C 1.887 178.445 176.600 -0.070 0.000 1.081 368 E CA -0.119 56.249 56.400 -0.052 0.000 0.929 368 E CB -0.949 28.724 29.700 -0.045 0.000 1.086 368 E HN 0.250 nan 8.360 nan 0.000 0.462 369 L N -0.894 120.280 121.223 -0.081 0.000 2.156 369 L HA 0.293 4.604 4.340 -0.048 0.000 0.208 369 L C 0.959 177.773 176.870 -0.094 0.000 1.095 369 L CA 0.926 55.707 54.840 -0.099 0.000 0.770 369 L CB 0.325 42.321 42.059 -0.104 0.000 0.914 369 L HN 0.433 nan 8.230 nan 0.000 0.439 370 I N -1.454 119.061 120.570 -0.092 0.000 2.841 370 I HA 0.302 4.443 4.170 -0.048 0.000 0.298 370 I C -2.476 173.575 176.117 -0.110 0.000 1.304 370 I CA -1.944 59.285 61.300 -0.117 0.000 1.019 370 I CB 2.657 40.567 38.000 -0.149 0.000 1.282 370 I HN -0.248 nan 8.210 nan 0.000 0.432 371 P HA 0.165 nan 4.420 nan 0.000 0.272 371 P C 0.038 177.277 177.300 -0.101 0.000 1.230 371 P CA -0.134 62.917 63.100 -0.082 0.000 0.788 371 P CB 0.557 32.221 31.700 -0.059 0.000 0.949 372 E N 0.904 121.113 120.200 0.016 0.000 2.110 372 E HA -0.196 4.126 4.350 -0.048 0.000 0.193 372 E C 1.764 178.419 176.600 0.090 0.000 0.988 372 E CA 1.592 58.020 56.400 0.045 0.000 0.804 372 E CB -0.755 28.994 29.700 0.082 0.000 0.745 372 E HN 0.678 nan 8.360 nan 0.000 0.458 373 Y N -0.340 120.007 120.300 0.079 0.000 2.574 373 Y HA 0.046 4.568 4.550 -0.047 0.000 0.294 373 Y C 1.592 177.632 175.900 0.233 0.000 1.142 373 Y CA 0.513 58.698 58.100 0.141 0.000 1.314 373 Y CB -0.561 37.975 38.460 0.128 0.000 0.991 373 Y HN -0.118 nan 8.280 nan 0.000 0.555 374 L N 1.930 122.943 121.223 -0.351 0.000 2.872 374 L HA 0.145 4.456 4.340 -0.048 0.000 0.245 374 L C 1.277 177.894 176.870 -0.421 0.000 1.211 374 L CA -0.077 54.507 54.840 -0.428 0.000 1.013 374 L CB -0.344 41.370 42.059 -0.574 0.000 1.326 374 L HN 0.292 nan 8.230 nan 0.000 0.525 375 N N 0.689 119.315 118.700 -0.123 0.000 2.512 375 N HA -0.234 4.478 4.740 -0.048 0.000 0.183 375 N C 1.548 177.030 175.510 -0.047 0.000 1.073 375 N CA 0.812 53.814 53.050 -0.079 0.000 0.911 375 N CB -0.572 37.926 38.487 0.018 0.000 0.964 375 N HN 0.534 nan 8.380 nan 0.000 0.447 376 F N -0.106 119.805 119.950 -0.065 0.000 2.502 376 F HA 0.280 4.780 4.527 -0.045 0.000 0.298 376 F C 0.643 176.387 175.800 -0.093 0.000 1.111 376 F CA -0.476 57.472 58.000 -0.087 0.000 1.445 376 F CB -0.254 38.583 39.000 -0.272 0.000 1.081 376 F HN -0.223 nan 8.300 nan 0.000 0.558 377 I N 3.207 123.301 120.570 -0.793 0.000 2.634 377 I HA 0.149 4.291 4.170 -0.048 0.000 0.284 377 I C 0.206 176.255 176.117 -0.114 0.000 1.124 377 I CA 0.043 61.073 61.300 -0.451 0.000 1.417 377 I CB 0.389 38.094 38.000 -0.493 0.000 1.396 377 I HN 0.228 nan 8.210 nan 0.000 0.571 378 R N 3.826 124.371 120.500 0.075 0.000 2.740 378 R HA 0.831 5.142 4.340 -0.048 0.000 0.282 378 R C 0.041 176.501 176.300 0.266 0.000 0.969 378 R CA -0.720 55.483 56.100 0.172 0.000 0.918 378 R CB 2.084 32.554 30.300 0.283 0.000 1.175 378 R HN 0.920 nan 8.270 nan 0.000 0.464 379 G N -0.265 108.658 108.800 0.204 0.000 2.344 379 G HA2 0.312 4.243 3.960 -0.048 0.000 0.282 379 G HA3 0.312 4.243 3.960 -0.048 0.000 0.282 379 G C -1.629 173.329 174.900 0.096 0.000 1.281 379 G CA -0.054 45.176 45.100 0.216 0.000 0.877 379 G HN 0.632 nan 8.290 nan 0.000 0.494 380 V N -2.925 116.976 119.914 -0.021 0.000 2.888 380 V HA 0.885 4.977 4.120 -0.048 0.000 0.309 380 V C -0.932 175.007 176.094 -0.258 0.000 1.114 380 V CA -0.978 61.230 62.300 -0.154 0.000 0.940 380 V CB 1.498 33.048 31.823 -0.455 0.000 1.021 380 V HN 1.204 nan 8.190 nan 0.000 0.426 381 V N 2.954 122.757 119.914 -0.185 0.000 2.487 381 V HA 0.631 4.722 4.120 -0.048 0.000 0.298 381 V C -1.111 174.918 176.094 -0.107 0.000 1.028 381 V CA -0.060 62.145 62.300 -0.158 0.000 0.860 381 V CB 1.677 33.415 31.823 -0.141 0.000 0.991 381 V HN 1.075 nan 8.190 nan 0.000 0.427 382 D N 2.705 123.065 120.400 -0.067 0.000 2.481 382 D HA 0.461 5.073 4.640 -0.048 0.000 0.246 382 D C -0.705 175.689 176.300 0.156 0.000 1.109 382 D CA 0.090 54.126 54.000 0.061 0.000 0.845 382 D CB 2.115 42.987 40.800 0.119 0.000 1.160 382 D HN 0.507 nan 8.370 nan 0.000 0.534 383 S N 2.875 118.654 115.700 0.131 0.000 2.482 383 S HA 0.274 4.715 4.470 -0.048 0.000 0.303 383 S C 0.743 175.416 174.600 0.120 0.000 1.091 383 S CA -0.497 57.785 58.200 0.136 0.000 1.057 383 S CB 1.761 64.982 63.200 0.035 0.000 1.031 383 S HN 0.403 nan 8.310 nan 0.000 0.485 384 E N 2.325 122.600 120.200 0.125 0.000 2.318 384 E HA 0.075 4.397 4.350 -0.048 0.000 0.193 384 E C 0.544 177.184 176.600 0.066 0.000 0.998 384 E CA 1.093 57.547 56.400 0.090 0.000 0.859 384 E CB 0.258 30.006 29.700 0.079 0.000 0.812 384 E HN 0.693 nan 8.360 nan 0.000 0.492 385 D N -0.759 119.679 120.400 0.064 0.000 2.422 385 D HA 0.061 4.672 4.640 -0.048 0.000 0.218 385 D C 0.383 176.698 176.300 0.024 0.000 1.047 385 D CA -0.065 53.962 54.000 0.044 0.000 0.885 385 D CB 0.425 41.255 40.800 0.050 0.000 1.035 385 D HN 0.172 nan 8.370 nan 0.000 0.502 386 L N 3.295 124.527 121.223 0.014 0.000 2.499 386 L HA 0.066 4.377 4.340 -0.048 0.000 0.281 386 L C -1.700 175.168 176.870 -0.004 0.000 1.234 386 L CA -0.969 53.867 54.840 -0.007 0.000 0.839 386 L CB -0.181 41.861 42.059 -0.027 0.000 1.104 386 L HN -0.095 nan 8.230 nan 0.000 0.500 387 P HA 0.064 nan 4.420 nan 0.000 0.272 387 P C 0.257 177.545 177.300 -0.020 0.000 1.240 387 P CA -0.287 62.806 63.100 -0.012 0.000 0.791 387 P CB 0.741 32.431 31.700 -0.016 0.000 0.978 388 L N -1.246 119.967 121.223 -0.017 0.000 2.607 388 L HA 0.180 4.492 4.340 -0.048 0.000 0.228 388 L C 1.482 178.330 176.870 -0.037 0.000 1.123 388 L CA 0.738 55.562 54.840 -0.027 0.000 0.890 388 L CB -2.219 39.834 42.059 -0.010 0.000 1.103 388 L HN 0.710 nan 8.230 nan 0.000 0.468 394 M N 0.599 120.177 119.600 -0.036 0.000 2.388 394 M HA 0.336 4.787 4.480 -0.048 0.000 0.265 394 M C 2.361 178.643 176.300 -0.030 0.000 1.088 394 M CA 1.443 56.725 55.300 -0.030 0.000 1.134 394 M CB -0.369 32.217 32.600 -0.024 0.000 1.384 394 M HN 0.688 nan 8.290 nan 0.000 0.447 395 L N 1.192 122.396 121.223 -0.032 0.000 2.933 395 L HA 0.272 4.583 4.340 -0.048 0.000 0.258 395 L C 1.488 178.336 176.870 -0.037 0.000 1.253 395 L CA 1.143 55.964 54.840 -0.031 0.000 1.096 395 L CB -2.598 39.443 42.059 -0.030 0.000 1.432 395 L HN 0.560 nan 8.230 nan 0.000 0.418 396 Q N -0.987 118.789 119.800 -0.039 0.000 2.341 396 Q HA 0.495 4.807 4.340 -0.048 0.000 0.325 396 Q C 1.240 177.219 176.000 -0.036 0.000 0.920 396 Q CA 0.504 56.281 55.803 -0.044 0.000 1.065 396 Q CB -0.497 28.210 28.738 -0.051 0.000 1.218 396 Q HN 1.280 nan 8.270 nan 0.000 0.434 397 Q N -0.062 119.720 119.800 -0.029 0.000 2.282 397 Q HA 0.379 4.691 4.340 -0.048 0.000 0.205 397 Q C 1.164 177.150 176.000 -0.024 0.000 0.915 397 Q CA 0.484 56.272 55.803 -0.024 0.000 0.949 397 Q CB -0.464 28.262 28.738 -0.019 0.000 1.035 397 Q HN 0.988 nan 8.270 nan 0.000 0.484 398 S N -1.017 114.664 115.700 -0.031 0.000 2.584 398 S HA 0.353 4.794 4.470 -0.048 0.000 0.273 398 S C 0.699 175.282 174.600 -0.029 0.000 1.311 398 S CA -0.334 57.849 58.200 -0.029 0.000 1.034 398 S CB 1.400 64.579 63.200 -0.035 0.000 0.939 398 S HN 0.440 nan 8.310 nan 0.000 0.513 399 K N 1.448 121.836 120.400 -0.021 0.000 2.288 399 K HA 0.114 4.405 4.320 -0.048 0.000 0.201 399 K C 1.575 178.163 176.600 -0.020 0.000 1.048 399 K CA 0.979 57.257 56.287 -0.015 0.000 0.956 399 K CB -0.353 32.143 32.500 -0.006 0.000 0.746 399 K HN 0.635 nan 8.250 nan 0.000 0.461 400 I N 0.859 121.412 120.570 -0.028 0.000 2.202 400 I HA -0.268 3.873 4.170 -0.048 0.000 0.242 400 I C 2.048 178.111 176.117 -0.091 0.000 1.091 400 I CA 1.155 62.429 61.300 -0.042 0.000 1.368 400 I CB -0.153 37.824 38.000 -0.038 0.000 1.058 400 I HN 0.088 nan 8.210 nan 0.000 0.410 401 L N 0.428 121.595 121.223 -0.093 0.000 2.127 401 L HA -0.236 4.075 4.340 -0.048 0.000 0.211 401 L C 2.521 179.331 176.870 -0.100 0.000 1.089 401 L CA 1.449 56.218 54.840 -0.118 0.000 0.757 401 L CB -0.433 41.569 42.059 -0.095 0.000 0.899 401 L HN 0.196 nan 8.230 nan 0.000 0.434 402 K N -0.672 119.690 120.400 -0.063 0.000 2.026 402 K HA -0.138 4.153 4.320 -0.048 0.000 0.208 402 K C 2.002 178.582 176.600 -0.033 0.000 1.048 402 K CA 1.207 57.469 56.287 -0.042 0.000 0.929 402 K CB -0.142 32.344 32.500 -0.023 0.000 0.713 402 K HN 0.074 nan 8.250 nan 0.000 0.439 403 V N 1.672 121.572 119.914 -0.023 0.000 2.427 403 V HA -0.230 3.861 4.120 -0.048 0.000 0.248 403 V C 2.103 178.201 176.094 0.006 0.000 1.051 403 V CA 1.527 63.840 62.300 0.021 0.000 1.048 403 V CB -0.375 31.490 31.823 0.069 0.000 0.666 403 V HN 0.296 nan 8.190 nan 0.000 0.456 404 I N -0.343 120.127 120.570 -0.167 0.000 2.226 404 I HA -0.275 3.867 4.170 -0.048 0.000 0.245 404 I C 2.756 178.792 176.117 -0.136 0.000 1.100 404 I CA 1.725 62.786 61.300 -0.398 0.000 1.374 404 I CB -0.473 37.130 38.000 -0.662 0.000 1.057 404 I HN 0.239 nan 8.210 nan 0.000 0.413 405 R N 1.938 122.378 120.500 -0.100 0.000 2.083 405 R HA -0.243 4.068 4.340 -0.048 0.000 0.237 405 R C 2.389 178.681 176.300 -0.015 0.000 1.137 405 R CA 2.230 58.296 56.100 -0.057 0.000 0.951 405 R CB -0.196 30.072 30.300 -0.054 0.000 0.851 405 R HN 0.422 nan 8.270 nan 0.000 0.434 406 K N -0.442 119.960 120.400 0.004 0.000 2.148 406 K HA -0.086 4.206 4.320 -0.048 0.000 0.204 406 K C 1.616 178.225 176.600 0.016 0.000 1.050 406 K CA 1.539 57.832 56.287 0.011 0.000 0.942 406 K CB -0.245 32.265 32.500 0.016 0.000 0.724 406 K HN 0.157 nan 8.250 nan 0.000 0.446 407 N N 1.173 119.922 118.700 0.082 0.000 2.142 407 N HA -0.061 4.650 4.740 -0.048 0.000 0.186 407 N C 1.953 177.490 175.510 0.045 0.000 1.023 407 N CA 1.320 54.434 53.050 0.107 0.000 0.852 407 N CB -0.072 38.664 38.487 0.414 0.000 0.998 407 N HN 0.274 nan 8.380 nan 0.000 0.424 408 I N 0.662 121.322 120.570 0.150 0.000 2.252 408 I HA -0.198 3.944 4.170 -0.048 0.000 0.245 408 I C 2.134 178.217 176.117 -0.058 0.000 1.102 408 I CA 0.734 62.109 61.300 0.125 0.000 1.385 408 I CB -0.103 37.946 38.000 0.082 0.000 1.064 408 I HN -0.096 nan 8.210 nan 0.000 0.414 409 V N 0.846 120.716 119.914 -0.073 0.000 2.307 409 V HA -0.278 3.813 4.120 -0.048 0.000 0.245 409 V C 2.529 178.544 176.094 -0.132 0.000 1.045 409 V CA 1.712 63.952 62.300 -0.100 0.000 1.024 409 V CB -0.662 31.137 31.823 -0.039 0.000 0.651 409 V HN 0.389 nan 8.190 nan 0.000 0.449 410 K N 0.132 120.460 120.400 -0.121 0.000 2.059 410 K HA -0.259 4.033 4.320 -0.048 0.000 0.212 410 K C 2.212 178.660 176.600 -0.253 0.000 1.050 410 K CA 1.715 57.909 56.287 -0.155 0.000 0.927 410 K CB -0.118 32.295 32.500 -0.145 0.000 0.714 410 K HN 0.300 nan 8.250 nan 0.000 0.447 411 K N 0.091 120.275 120.400 -0.359 0.000 2.296 411 K HA -0.051 4.241 4.320 -0.048 0.000 0.200 411 K C 2.211 178.578 176.600 -0.390 0.000 1.048 411 K CA 0.730 56.748 56.287 -0.448 0.000 0.966 411 K CB -0.125 31.871 32.500 -0.840 0.000 0.754 411 K HN 0.292 nan 8.250 nan 0.000 0.466 412 C N 1.066 120.117 119.300 -0.415 0.000 2.453 412 C HA -0.039 4.393 4.460 -0.048 0.000 0.277 412 C C 2.715 177.022 174.990 -1.138 0.000 1.262 412 C CA 0.441 59.023 59.018 -0.727 0.000 1.718 412 C CB -0.887 26.488 27.740 -0.608 0.000 2.031 412 C HN 0.380 nan 8.230 nan 0.000 0.480 413 L N 0.626 121.497 121.223 -0.587 0.000 2.012 413 L HA -0.196 4.116 4.340 -0.048 0.000 0.210 413 L C 2.710 179.453 176.870 -0.212 0.000 1.073 413 L CA 1.850 56.521 54.840 -0.280 0.000 0.748 413 L CB -0.883 41.151 42.059 -0.043 0.000 0.891 413 L HN 0.471 nan 8.230 nan 0.000 0.431 414 E N 0.551 120.614 120.200 -0.229 0.000 2.023 414 E HA -0.296 4.025 4.350 -0.048 0.000 0.196 414 E C 2.252 178.762 176.600 -0.149 0.000 1.003 414 E CA 1.627 57.931 56.400 -0.161 0.000 0.809 414 E CB -0.137 29.452 29.700 -0.185 0.000 0.755 414 E HN 0.245 nan 8.360 nan 0.000 0.449 415 L N 0.797 121.881 121.223 -0.231 0.000 2.010 415 L HA -0.246 4.065 4.340 -0.048 0.000 0.219 415 L C 2.260 179.117 176.870 -0.022 0.000 1.077 415 L CA 1.962 56.709 54.840 -0.155 0.000 0.773 415 L CB -0.976 40.954 42.059 -0.216 0.000 0.892 415 L HN 0.202 nan 8.230 nan 0.000 0.436 416 F N -0.420 119.471 119.950 -0.098 0.000 2.161 416 F HA -0.170 4.334 4.527 -0.039 0.000 0.300 416 F C 2.740 178.531 175.800 -0.015 0.000 1.089 416 F CA 1.268 59.192 58.000 -0.128 0.000 1.282 416 F CB -1.741 37.260 39.000 0.002 0.000 1.010 416 F HN 0.110 nan 8.300 nan 0.000 0.485 417 S N -0.576 115.213 115.700 0.149 0.000 2.402 417 S HA -0.136 4.305 4.470 -0.048 0.000 0.229 417 S C 1.890 176.495 174.600 0.008 0.000 1.021 417 S CA 1.059 59.293 58.200 0.058 0.000 0.974 417 S CB -0.196 63.021 63.200 0.028 0.000 0.800 417 S HN 0.463 nan 8.310 nan 0.000 0.484 418 E N 0.738 120.944 120.200 0.011 0.000 2.028 418 E HA -0.056 4.266 4.350 -0.048 0.000 0.190 418 E C 1.988 178.600 176.600 0.021 0.000 0.984 418 E CA 0.637 57.038 56.400 0.002 0.000 0.800 418 E CB -0.247 29.449 29.700 -0.005 0.000 0.758 418 E HN 0.163 nan 8.360 nan 0.000 0.448 419 L N 1.275 122.530 121.223 0.053 0.000 2.034 419 L HA -0.229 4.082 4.340 -0.048 0.000 0.217 419 L C 2.183 179.131 176.870 0.130 0.000 1.077 419 L CA 1.972 56.874 54.840 0.104 0.000 0.769 419 L CB -0.851 41.260 42.059 0.087 0.000 0.890 419 L HN 0.107 nan 8.230 nan 0.000 0.435 420 A N -1.754 121.079 122.820 0.022 0.000 2.292 420 A HA -0.174 4.117 4.320 -0.048 0.000 0.209 420 A C 2.025 179.479 177.584 -0.217 0.000 1.209 420 A CA 1.450 53.245 52.037 -0.404 0.000 0.746 420 A CB -0.565 18.036 19.000 -0.666 0.000 0.764 420 A HN 0.637 nan 8.150 nan 0.000 0.492 421 E N -0.801 119.357 120.200 -0.070 0.000 2.389 421 E HA -0.018 4.303 4.350 -0.048 0.000 0.199 421 E C -0.258 176.340 176.600 -0.005 0.000 0.978 421 E CA 0.066 56.441 56.400 -0.042 0.000 0.912 421 E CB 0.238 29.924 29.700 -0.023 0.000 0.907 421 E HN 0.558 nan 8.360 nan 0.000 0.494 422 D N 1.533 121.950 120.400 0.028 0.000 2.456 422 D HA -0.003 4.609 4.640 -0.048 0.000 0.219 422 D C 0.975 177.322 176.300 0.079 0.000 1.126 422 D CA -0.174 53.857 54.000 0.051 0.000 0.890 422 D CB 0.688 41.526 40.800 0.064 0.000 1.025 422 D HN -0.026 nan 8.370 nan 0.000 0.511 423 K N 2.397 122.832 120.400 0.058 0.000 2.280 423 K HA -0.189 4.102 4.320 -0.048 0.000 0.202 423 K C 1.254 177.924 176.600 0.117 0.000 1.047 423 K CA 0.857 57.192 56.287 0.080 0.000 0.942 423 K CB 0.177 32.702 32.500 0.040 0.000 0.739 423 K HN 0.250 nan 8.250 nan 0.000 0.457 424 E N 1.458 121.716 120.200 0.096 0.000 2.072 424 E HA -0.151 4.171 4.350 -0.048 0.000 0.190 424 E C 2.219 178.886 176.600 0.113 0.000 0.982 424 E CA 1.803 58.258 56.400 0.091 0.000 0.803 424 E CB -0.250 29.491 29.700 0.069 0.000 0.755 424 E HN 0.582 nan 8.360 nan 0.000 0.453 425 N N -1.033 117.746 118.700 0.132 0.000 2.415 425 N HA -0.101 4.611 4.740 -0.048 0.000 0.176 425 N C 1.658 177.293 175.510 0.208 0.000 1.042 425 N CA 0.776 53.913 53.050 0.144 0.000 0.902 425 N CB -0.621 37.940 38.487 0.123 0.000 0.986 425 N HN 0.252 nan 8.380 nan 0.000 0.447 426 Y N 0.603 120.974 120.300 0.118 0.000 2.373 426 Y HA -0.022 4.499 4.550 -0.049 0.000 0.293 426 Y C 2.541 178.573 175.900 0.219 0.000 1.129 426 Y CA 1.721 59.929 58.100 0.181 0.000 1.226 426 Y CB 0.185 38.703 38.460 0.096 0.000 1.000 426 Y HN 0.282 nan 8.280 nan 0.000 0.549 427 K N 0.684 121.202 120.400 0.196 0.000 2.057 427 K HA -0.179 4.112 4.320 -0.048 0.000 0.206 427 K C 2.435 179.065 176.600 0.050 0.000 1.050 427 K CA 1.768 58.122 56.287 0.111 0.000 0.935 427 K CB -0.181 32.379 32.500 0.101 0.000 0.715 427 K HN 0.210 nan 8.250 nan 0.000 0.439 428 K N 0.665 121.105 120.400 0.066 0.000 2.057 428 K HA -0.173 4.118 4.320 -0.048 0.000 0.207 428 K C 1.804 178.404 176.600 0.001 0.000 1.049 428 K CA 1.664 57.968 56.287 0.028 0.000 0.931 428 K CB -1.163 31.374 32.500 0.061 0.000 0.714 428 K HN 0.340 nan 8.250 nan 0.000 0.440 429 F N -0.130 119.758 119.950 -0.103 0.000 2.051 429 F HA -0.098 4.403 4.527 -0.044 0.000 0.296 429 F C 2.277 177.926 175.800 -0.253 0.000 1.122 429 F CA 1.700 59.617 58.000 -0.138 0.000 1.201 429 F CB -0.538 38.337 39.000 -0.207 0.000 0.978 429 F HN 0.314 nan 8.300 nan 0.000 0.472 430 Y N 1.125 121.089 120.300 -0.561 0.000 2.128 430 Y HA -0.264 4.256 4.550 -0.049 0.000 0.284 430 Y C 2.624 178.236 175.900 -0.480 0.000 1.154 430 Y CA 2.308 60.038 58.100 -0.618 0.000 1.149 430 Y CB -0.875 37.317 38.460 -0.447 0.000 0.976 430 Y HN 0.289 nan 8.280 nan 0.000 0.505 431 E N -0.276 119.760 120.200 -0.274 0.000 2.130 431 E HA -0.241 4.080 4.350 -0.048 0.000 0.196 431 E C 2.122 178.444 176.600 -0.464 0.000 0.998 431 E CA 1.592 57.818 56.400 -0.290 0.000 0.806 431 E CB -0.378 29.226 29.700 -0.160 0.000 0.738 431 E HN 0.496 nan 8.360 nan 0.000 0.459 432 A N -1.117 121.332 122.820 -0.618 0.000 1.903 432 A HA 0.030 4.322 4.320 -0.048 0.000 0.213 432 A C 1.283 178.095 177.584 -1.286 0.000 1.185 432 A CA 0.976 52.439 52.037 -0.957 0.000 0.628 432 A CB -0.064 18.268 19.000 -1.114 0.000 0.830 432 A HN 0.332 nan 8.150 nan 0.000 0.446 433 F N -0.635 118.798 119.950 -0.862 0.000 2.838 433 F HA 0.115 4.616 4.527 -0.045 0.000 0.329 433 F C 2.131 177.392 175.800 -0.899 0.000 1.116 433 F CA 0.049 57.452 58.000 -0.995 0.000 1.155 433 F CB -0.068 38.060 39.000 -1.454 0.000 1.106 433 F HN 0.210 nan 8.300 nan 0.000 0.538 434 S N 0.125 115.316 115.700 -0.849 0.000 2.374 434 S HA -0.314 4.128 4.470 -0.048 0.000 0.227 434 S C 2.139 176.478 174.600 -0.435 0.000 1.037 434 S CA 1.632 59.324 58.200 -0.846 0.000 1.024 434 S CB -0.465 61.945 63.200 -1.317 0.000 0.861 434 S HN 0.433 nan 8.310 nan 0.000 0.456 435 K N 1.778 121.968 120.400 -0.350 0.000 2.034 435 K HA -0.246 4.045 4.320 -0.048 0.000 0.214 435 K C 1.895 178.435 176.600 -0.100 0.000 1.051 435 K CA 2.113 58.290 56.287 -0.185 0.000 0.931 435 K CB -0.449 31.959 32.500 -0.153 0.000 0.715 435 K HN 0.534 nan 8.250 nan 0.000 0.446 436 N N 0.501 119.147 118.700 -0.089 0.000 2.104 436 N HA -0.158 4.553 4.740 -0.048 0.000 0.190 436 N C 1.720 177.320 175.510 0.151 0.000 1.024 436 N CA 1.308 54.408 53.050 0.083 0.000 0.853 436 N CB -0.148 38.394 38.487 0.092 0.000 1.008 436 N HN 0.147 nan 8.380 nan 0.000 0.424 437 L N 0.640 121.882 121.223 0.031 0.000 2.083 437 L HA -0.130 4.182 4.340 -0.048 0.000 0.209 437 L C 2.029 178.889 176.870 -0.017 0.000 1.083 437 L CA 1.216 56.100 54.840 0.075 0.000 0.752 437 L CB -0.306 41.796 42.059 0.072 0.000 0.899 437 L HN 0.201 nan 8.230 nan 0.000 0.433 438 K N 0.094 120.472 120.400 -0.037 0.000 2.057 438 K HA -0.129 4.163 4.320 -0.048 0.000 0.206 438 K C 2.125 178.706 176.600 -0.031 0.000 1.050 438 K CA 1.004 57.273 56.287 -0.030 0.000 0.935 438 K CB -0.180 32.298 32.500 -0.037 0.000 0.715 438 K HN 0.207 nan 8.250 nan 0.000 0.439 439 L N 0.510 121.723 121.223 -0.016 0.000 2.042 439 L HA -0.191 4.121 4.340 -0.048 0.000 0.210 439 L C 2.508 179.289 176.870 -0.147 0.000 1.076 439 L CA 1.469 56.315 54.840 0.010 0.000 0.749 439 L CB -0.820 41.296 42.059 0.095 0.000 0.893 439 L HN 0.398 nan 8.230 nan 0.000 0.432 440 G N 0.047 108.584 108.800 -0.439 0.000 2.446 440 G HA2 -0.280 3.652 3.960 -0.048 0.000 0.217 440 G HA3 -0.280 3.652 3.960 -0.048 0.000 0.217 440 G C 1.538 176.164 174.900 -0.456 0.000 1.168 440 G CA 0.834 45.276 45.100 -1.097 0.000 0.771 440 G HN 0.297 nan 8.290 nan 0.000 0.551 441 I N 0.290 120.736 120.570 -0.207 0.000 2.248 441 I HA -0.270 3.871 4.170 -0.048 0.000 0.248 441 I C 2.526 178.643 176.117 -0.001 0.000 1.107 441 I CA 1.720 62.982 61.300 -0.064 0.000 1.373 441 I CB -0.155 37.843 38.000 -0.004 0.000 1.055 441 I HN 0.282 nan 8.210 nan 0.000 0.418 442 H N 0.815 119.826 119.070 -0.098 0.000 2.436 442 H HA -0.134 4.394 4.556 -0.047 0.000 0.294 442 H C 1.942 177.238 175.328 -0.054 0.000 1.048 442 H CA 1.955 57.966 56.048 -0.061 0.000 1.353 442 H CB 0.093 29.829 29.762 -0.043 0.000 1.414 442 H HN 0.566 nan 8.280 nan 0.000 0.536 443 E N -1.254 118.767 120.200 -0.299 0.000 2.498 443 E HA 0.016 4.337 4.350 -0.048 0.000 0.203 443 E C -0.421 176.090 176.600 -0.148 0.000 1.013 443 E CA 0.019 56.214 56.400 -0.341 0.000 0.927 443 E CB 0.526 30.092 29.700 -0.223 0.000 1.012 443 E HN 0.181 nan 8.360 nan 0.000 0.482 444 D N 1.052 121.372 120.400 -0.133 0.000 2.363 444 D HA 0.069 4.681 4.640 -0.048 0.000 0.258 444 D C 0.600 176.886 176.300 -0.023 0.000 1.259 444 D CA -0.138 53.841 54.000 -0.034 0.000 0.921 444 D CB 1.291 42.102 40.800 0.019 0.000 1.201 444 D HN 0.097 nan 8.370 nan 0.000 0.524 445 S N 0.910 116.604 115.700 -0.010 0.000 2.402 445 S HA -0.152 4.290 4.470 -0.048 0.000 0.229 445 S C 1.675 176.284 174.600 0.015 0.000 1.021 445 S CA 1.198 59.401 58.200 0.004 0.000 0.974 445 S CB -0.302 62.902 63.200 0.007 0.000 0.800 445 S HN 0.364 nan 8.310 nan 0.000 0.484 446 T N 2.910 117.477 114.554 0.021 0.000 2.720 446 T HA -0.022 4.300 4.350 -0.048 0.000 0.268 446 T C 1.306 176.028 174.700 0.035 0.000 1.037 446 T CA 1.486 63.601 62.100 0.026 0.000 1.144 446 T CB -0.385 68.501 68.868 0.029 0.000 0.864 446 T HN 0.485 nan 8.240 nan 0.000 0.444 447 N N 0.386 119.116 118.700 0.051 0.000 2.230 447 N HA 0.157 4.869 4.740 -0.048 0.000 0.202 447 N C 1.557 177.107 175.510 0.066 0.000 1.119 447 N CA -0.100 52.992 53.050 0.071 0.000 0.851 447 N CB 0.156 38.714 38.487 0.118 0.000 0.990 447 N HN 0.358 nan 8.380 nan 0.000 0.497 448 R N 1.548 122.072 120.500 0.040 0.000 2.117 448 R HA -0.095 4.217 4.340 -0.048 0.000 0.243 448 R C 2.140 178.484 176.300 0.074 0.000 1.143 448 R CA 1.407 57.531 56.100 0.040 0.000 0.968 448 R CB 0.075 30.392 30.300 0.029 0.000 0.863 448 R HN 0.129 nan 8.270 nan 0.000 0.444 449 R N -0.204 120.336 120.500 0.067 0.000 2.062 449 R HA -0.130 4.181 4.340 -0.048 0.000 0.229 449 R C 2.311 178.680 176.300 0.115 0.000 1.128 449 R CA 1.542 57.689 56.100 0.079 0.000 0.960 449 R CB -0.158 30.160 30.300 0.029 0.000 0.855 449 R HN 0.024 nan 8.270 nan 0.000 0.432 450 R N 0.696 121.257 120.500 0.102 0.000 2.096 450 R HA -0.030 4.281 4.340 -0.048 0.000 0.235 450 R C 2.175 178.578 176.300 0.171 0.000 1.127 450 R CA 1.369 57.543 56.100 0.124 0.000 0.968 450 R CB -0.594 29.769 30.300 0.105 0.000 0.861 450 R HN 0.281 nan 8.270 nan 0.000 0.440 451 L N 0.072 121.397 121.223 0.171 0.000 2.046 451 L HA -0.195 4.117 4.340 -0.048 0.000 0.208 451 L C 2.362 179.340 176.870 0.179 0.000 1.077 451 L CA 1.789 56.744 54.840 0.192 0.000 0.747 451 L CB -0.661 41.475 42.059 0.129 0.000 0.896 451 L HN 0.345 nan 8.230 nan 0.000 0.432 452 S N -0.579 115.225 115.700 0.174 0.000 2.419 452 S HA -0.207 4.235 4.470 -0.048 0.000 0.233 452 S C 1.572 176.287 174.600 0.191 0.000 1.016 452 S CA 1.223 59.539 58.200 0.193 0.000 0.974 452 S CB -0.428 62.944 63.200 0.286 0.000 0.786 452 S HN 0.526 nan 8.310 nan 0.000 0.492 453 E N 0.709 121.050 120.200 0.235 0.000 2.481 453 E HA 0.205 4.526 4.350 -0.048 0.000 0.195 453 E C 1.316 177.982 176.600 0.109 0.000 1.047 453 E CA 0.197 56.713 56.400 0.194 0.000 0.867 453 E CB -0.153 29.674 29.700 0.210 0.000 0.858 453 E HN 0.553 nan 8.360 nan 0.000 0.513 454 L N 0.818 122.136 121.223 0.159 0.000 2.592 454 L HA 0.146 4.458 4.340 -0.048 0.000 0.227 454 L C 0.661 177.635 176.870 0.174 0.000 1.127 454 L CA -0.068 54.908 54.840 0.226 0.000 0.884 454 L CB 0.071 42.359 42.059 0.381 0.000 1.065 454 L HN 0.082 nan 8.230 nan 0.000 0.457 455 L N 0.917 122.172 121.223 0.053 0.000 2.417 455 L HA 0.300 4.611 4.340 -0.048 0.000 0.268 455 L C 0.026 176.695 176.870 -0.335 0.000 1.158 455 L CA -0.106 54.688 54.840 -0.077 0.000 0.819 455 L CB 0.503 42.550 42.059 -0.021 0.000 1.112 455 L HN 0.123 nan 8.230 nan 0.000 0.458 456 R N 2.688 122.770 120.500 -0.695 0.000 2.584 456 R HA 0.538 4.850 4.340 -0.048 0.000 0.276 456 R C -1.733 174.162 176.300 -0.675 0.000 1.046 456 R CA -0.864 54.852 56.100 -0.641 0.000 0.906 456 R CB 2.097 31.895 30.300 -0.836 0.000 1.215 456 R HN 0.409 nan 8.270 nan 0.000 0.449 457 Y N 0.116 120.330 120.300 -0.144 0.000 2.588 457 Y HA 0.370 4.892 4.550 -0.047 0.000 0.343 457 Y C 0.391 176.213 175.900 -0.130 0.000 1.065 457 Y CA -0.955 57.096 58.100 -0.083 0.000 1.038 457 Y CB 1.557 40.003 38.460 -0.023 0.000 1.297 457 Y HN 0.373 nan 8.280 nan 0.000 0.467 458 H N 0.963 120.198 119.070 0.275 0.000 2.610 458 H HA 0.396 4.924 4.556 -0.047 0.000 0.336 458 H C -0.029 175.322 175.328 0.038 0.000 1.087 458 H CA 0.162 56.334 56.048 0.207 0.000 1.405 458 H CB 1.470 31.430 29.762 0.331 0.000 1.460 458 H HN 0.750 nan 8.280 nan 0.000 0.538 459 T N -1.924 112.605 114.554 -0.040 0.000 2.910 459 T HA 0.175 4.497 4.350 -0.048 0.000 0.287 459 T C 1.316 175.673 174.700 -0.573 0.000 1.050 459 T CA -0.427 61.402 62.100 -0.452 0.000 1.011 459 T CB 1.173 69.984 68.868 -0.094 0.000 1.195 459 T HN 0.456 nan 8.240 nan 0.000 0.540 460 S N -0.490 114.826 115.700 -0.640 0.000 2.537 460 S HA -0.090 4.351 4.470 -0.048 0.000 0.240 460 S C 1.241 175.843 174.600 0.003 0.000 0.981 460 S CA 0.734 58.854 58.200 -0.134 0.000 0.948 460 S CB -0.585 62.624 63.200 0.014 0.000 0.759 460 S HN 0.768 nan 8.310 nan 0.000 0.531 461 Q N 0.089 119.874 119.800 -0.024 0.000 2.140 461 Q HA 0.201 4.512 4.340 -0.048 0.000 0.227 461 Q C 1.657 177.673 176.000 0.027 0.000 0.798 461 Q CA 0.423 56.231 55.803 0.008 0.000 0.987 461 Q CB 0.808 29.536 28.738 -0.017 0.000 1.161 461 Q HN 0.732 nan 8.270 nan 0.000 0.480 462 S N -0.619 115.109 115.700 0.046 0.000 2.362 462 S HA 0.277 4.719 4.470 -0.048 0.000 0.221 462 S C 1.215 175.872 174.600 0.096 0.000 1.032 462 S CA 0.624 58.869 58.200 0.076 0.000 0.973 462 S CB -0.089 63.177 63.200 0.110 0.000 0.849 462 S HN 0.444 nan 8.310 nan 0.000 0.465 463 G N 1.314 110.188 108.800 0.123 0.000 2.526 463 G HA2 -0.161 3.771 3.960 -0.048 0.000 0.250 463 G HA3 -0.161 3.771 3.960 -0.048 0.000 0.250 463 G C -0.293 174.702 174.900 0.158 0.000 1.289 463 G CA -0.027 45.142 45.100 0.115 0.000 0.947 463 G HN 0.146 nan 8.290 nan 0.000 0.517 464 D N 0.978 121.449 120.400 0.117 0.000 2.357 464 D HA -0.041 4.571 4.640 -0.048 0.000 0.216 464 D C 1.224 177.679 176.300 0.258 0.000 0.973 464 D CA 1.532 55.609 54.000 0.128 0.000 0.912 464 D CB 0.195 41.045 40.800 0.084 0.000 0.900 464 D HN 0.522 nan 8.370 nan 0.000 0.501 465 E N -0.424 119.910 120.200 0.224 0.000 2.314 465 E HA 0.212 4.533 4.350 -0.048 0.000 0.262 465 E C 0.459 177.139 176.600 0.135 0.000 1.093 465 E CA -0.501 56.001 56.400 0.170 0.000 0.908 465 E CB 1.048 30.802 29.700 0.090 0.000 1.091 465 E HN -0.059 nan 8.360 nan 0.000 0.425 466 M N 1.032 120.597 119.600 -0.060 0.000 2.342 466 M HA 0.243 4.695 4.480 -0.048 0.000 0.332 466 M C 0.191 176.448 176.300 -0.071 0.000 1.166 466 M CA -0.106 55.080 55.300 -0.191 0.000 1.086 466 M CB 1.371 33.806 32.600 -0.275 0.000 1.541 466 M HN 0.446 nan 8.290 nan 0.000 0.462 467 T N 0.587 115.116 114.554 -0.043 0.000 2.916 467 T HA 0.570 4.891 4.350 -0.048 0.000 0.292 467 T C -0.116 174.570 174.700 -0.023 0.000 1.064 467 T CA -0.564 61.530 62.100 -0.010 0.000 1.011 467 T CB 1.366 70.261 68.868 0.045 0.000 1.152 467 T HN 0.822 nan 8.240 nan 0.000 0.510 468 S N 1.950 117.633 115.700 -0.028 0.000 2.686 468 S HA 0.450 4.892 4.470 -0.048 0.000 0.270 468 S C 1.390 175.968 174.600 -0.037 0.000 1.194 468 S CA -0.795 57.374 58.200 -0.051 0.000 0.990 468 S CB 0.332 63.497 63.200 -0.058 0.000 1.029 468 S HN 0.650 nan 8.310 nan 0.000 0.560 469 L N 0.776 121.877 121.223 -0.202 0.000 2.270 469 L HA 0.029 4.340 4.340 -0.048 0.000 0.210 469 L C 2.906 179.700 176.870 -0.126 0.000 1.104 469 L CA 0.934 55.516 54.840 -0.429 0.000 0.804 469 L CB -0.534 40.740 42.059 -1.309 0.000 0.937 469 L HN 0.894 nan 8.230 nan 0.000 0.450 470 S N -0.083 115.649 115.700 0.054 0.000 2.387 470 S HA -0.157 4.284 4.470 -0.048 0.000 0.226 470 S C 1.786 176.494 174.600 0.180 0.000 1.026 470 S CA 1.197 59.569 58.200 0.286 0.000 0.972 470 S CB 0.043 63.386 63.200 0.238 0.000 0.814 470 S HN 0.439 nan 8.310 nan 0.000 0.477 471 E N -0.659 119.609 120.200 0.113 0.000 2.051 471 E HA -0.095 4.227 4.350 -0.048 0.000 0.189 471 E C 1.798 178.462 176.600 0.106 0.000 0.979 471 E CA 1.096 57.547 56.400 0.085 0.000 0.803 471 E CB -0.383 29.346 29.700 0.048 0.000 0.761 471 E HN 0.675 nan 8.360 nan 0.000 0.451 472 Y N 1.853 122.156 120.300 0.005 0.000 2.030 472 Y HA -0.366 4.156 4.550 -0.048 0.000 0.272 472 Y C 2.237 178.161 175.900 0.041 0.000 1.185 472 Y CA 1.728 59.833 58.100 0.008 0.000 1.120 472 Y CB -0.579 37.862 38.460 -0.032 0.000 0.955 472 Y HN -0.176 nan 8.280 nan 0.000 0.495 473 V N 0.189 120.317 119.914 0.356 0.000 2.332 473 V HA -0.354 3.738 4.120 -0.048 0.000 0.248 473 V C 2.546 178.710 176.094 0.118 0.000 1.055 473 V CA 2.331 64.794 62.300 0.272 0.000 1.038 473 V CB -1.184 30.817 31.823 0.296 0.000 0.651 473 V HN 0.696 nan 8.190 nan 0.000 0.450 474 S N -0.008 115.745 115.700 0.089 0.000 2.453 474 S HA -0.118 4.323 4.470 -0.048 0.000 0.231 474 S C 1.872 176.477 174.600 0.007 0.000 1.005 474 S CA 0.803 59.030 58.200 0.045 0.000 0.949 474 S CB -0.384 62.842 63.200 0.043 0.000 0.774 474 S HN 0.611 nan 8.310 nan 0.000 0.510 475 R N -0.039 120.440 120.500 -0.034 0.000 2.310 475 R HA 0.344 4.655 4.340 -0.048 0.000 0.202 475 R C 0.288 176.526 176.300 -0.103 0.000 0.933 475 R CA -0.083 55.969 56.100 -0.080 0.000 1.054 475 R CB -0.172 30.051 30.300 -0.129 0.000 0.985 475 R HN 0.456 nan 8.270 nan 0.000 0.489 476 M N 1.250 120.801 119.600 -0.083 0.000 2.240 476 M HA 0.024 4.476 4.480 -0.048 0.000 0.317 476 M C 0.353 176.675 176.300 0.037 0.000 1.087 476 M CA 0.856 56.138 55.300 -0.029 0.000 1.176 476 M CB 0.518 33.141 32.600 0.038 0.000 1.439 476 M HN -0.146 nan 8.290 nan 0.000 0.452 477 K N 0.966 121.428 120.400 0.104 0.000 2.107 477 K HA 0.056 4.347 4.320 -0.048 0.000 0.251 477 K C 0.666 177.324 176.600 0.098 0.000 1.012 477 K CA -0.446 55.911 56.287 0.117 0.000 0.920 477 K CB 0.633 33.255 32.500 0.203 0.000 1.033 477 K HN 0.505 nan 8.250 nan 0.000 0.478 478 E N 1.175 121.422 120.200 0.078 0.000 2.058 478 E HA -0.214 4.108 4.350 -0.048 0.000 0.194 478 E C 1.599 178.240 176.600 0.068 0.000 0.997 478 E CA 2.344 58.780 56.400 0.060 0.000 0.801 478 E CB -0.137 29.592 29.700 0.048 0.000 0.746 478 E HN 0.859 nan 8.360 nan 0.000 0.450 479 T N -0.319 114.292 114.554 0.095 0.000 3.188 479 T HA 0.074 4.395 4.350 -0.048 0.000 0.250 479 T C 0.489 175.256 174.700 0.112 0.000 1.077 479 T CA -0.185 61.974 62.100 0.098 0.000 0.967 479 T CB -0.170 68.764 68.868 0.110 0.000 1.006 479 T HN 0.039 nan 8.240 nan 0.000 0.552 480 Q N 1.218 121.086 119.800 0.114 0.000 2.293 480 Q HA 0.190 4.501 4.340 -0.048 0.000 0.263 480 Q C 0.605 176.582 176.000 -0.038 0.000 1.002 480 Q CA -0.239 55.572 55.803 0.014 0.000 0.910 480 Q CB 0.631 29.403 28.738 0.057 0.000 1.185 480 Q HN 0.279 nan 8.270 nan 0.000 0.401 481 K N 1.420 121.762 120.400 -0.097 0.000 2.334 481 K HA 0.162 4.454 4.320 -0.048 0.000 0.195 481 K C -0.055 176.454 176.600 -0.152 0.000 1.045 481 K CA 0.274 56.511 56.287 -0.084 0.000 1.004 481 K CB 0.805 33.271 32.500 -0.057 0.000 0.837 481 K HN 0.421 nan 8.250 nan 0.000 0.510 482 S N 0.410 115.921 115.700 -0.315 0.000 2.600 482 S HA 0.475 4.917 4.470 -0.048 0.000 0.300 482 S C -0.344 173.933 174.600 -0.539 0.000 1.087 482 S CA -0.719 57.190 58.200 -0.486 0.000 0.965 482 S CB 1.941 64.691 63.200 -0.749 0.000 1.089 482 S HN 0.030 nan 8.310 nan 0.000 0.496 483 I N 2.633 122.955 120.570 -0.414 0.000 2.304 483 I HA 0.288 4.430 4.170 -0.048 0.000 0.291 483 I C -1.214 174.680 176.117 -0.372 0.000 1.018 483 I CA -0.348 60.727 61.300 -0.375 0.000 1.260 483 I CB 0.400 38.143 38.000 -0.429 0.000 1.390 483 I HN 0.536 nan 8.210 nan 0.000 0.475 484 Y N 6.963 127.271 120.300 0.013 0.000 2.308 484 Y HA 0.465 4.987 4.550 -0.047 0.000 0.329 484 Y C -0.079 175.838 175.900 0.029 0.000 1.111 484 Y CA -0.427 57.684 58.100 0.017 0.000 1.179 484 Y CB 0.851 39.342 38.460 0.052 0.000 1.201 484 Y HN 0.464 nan 8.280 nan 0.000 0.483 485 Y N 1.147 121.489 120.300 0.069 0.000 2.655 485 Y HA 0.829 5.351 4.550 -0.047 0.000 0.336 485 Y C -1.893 174.035 175.900 0.047 0.000 1.154 485 Y CA -2.057 56.031 58.100 -0.019 0.000 1.055 485 Y CB 1.593 39.957 38.460 -0.160 0.000 1.295 485 Y HN 0.551 nan 8.280 nan 0.000 0.465 486 I N 1.975 122.648 120.570 0.172 0.000 2.722 486 I HA 0.609 4.751 4.170 -0.048 0.000 0.295 486 I C -1.349 174.902 176.117 0.223 0.000 1.161 486 I CA -0.623 60.720 61.300 0.072 0.000 1.032 486 I CB 2.515 40.575 38.000 0.101 0.000 1.244 486 I HN 0.971 nan 8.210 nan 0.000 0.421 487 T N 2.936 117.586 114.554 0.159 0.000 2.797 487 T HA 0.936 5.257 4.350 -0.048 0.000 0.279 487 T C -0.147 174.595 174.700 0.070 0.000 0.991 487 T CA -0.232 61.955 62.100 0.145 0.000 0.979 487 T CB 1.700 70.659 68.868 0.151 0.000 0.943 487 T HN 0.993 nan 8.240 nan 0.000 0.444 488 G N 0.523 109.362 108.800 0.066 0.000 2.588 488 G HA2 0.571 4.502 3.960 -0.048 0.000 0.281 488 G HA3 0.571 4.502 3.960 -0.048 0.000 0.281 488 G C 0.175 175.094 174.900 0.033 0.000 1.223 488 G CA 0.035 45.156 45.100 0.035 0.000 0.871 488 G HN 0.782 nan 8.290 nan 0.000 0.492 489 E N -1.532 118.678 120.200 0.017 0.000 2.415 489 E HA 0.675 4.997 4.350 -0.048 0.000 0.197 489 E C 0.985 177.591 176.600 0.009 0.000 1.007 489 E CA 1.834 58.241 56.400 0.012 0.000 0.890 489 E CB 0.160 29.862 29.700 0.004 0.000 0.891 489 E HN 2.119 nan 8.360 nan 0.000 0.496 490 S N -1.227 114.473 115.700 0.000 0.000 2.611 490 S HA 0.536 4.978 4.470 -0.048 0.000 0.270 490 S C 0.583 175.152 174.600 -0.052 0.000 1.131 490 S CA 0.105 58.299 58.200 -0.011 0.000 0.826 490 S CB 0.726 63.911 63.200 -0.023 0.000 1.095 490 S HN 0.111 nan 8.310 nan 0.000 0.461 491 K N 0.817 121.176 120.400 -0.068 0.000 1.969 491 K HA -0.162 4.129 4.320 -0.048 0.000 0.216 491 K C 2.066 178.516 176.600 -0.251 0.000 1.048 491 K CA 2.366 58.542 56.287 -0.186 0.000 0.948 491 K CB -0.262 32.143 32.500 -0.159 0.000 0.726 491 K HN 0.770 nan 8.250 nan 0.000 0.442 492 E N 0.929 121.035 120.200 -0.158 0.000 2.136 492 E HA -0.344 3.977 4.350 -0.048 0.000 0.202 492 E C 1.911 178.443 176.600 -0.114 0.000 1.019 492 E CA 1.945 58.272 56.400 -0.123 0.000 0.819 492 E CB -0.592 29.063 29.700 -0.076 0.000 0.739 492 E HN 0.551 nan 8.360 nan 0.000 0.458 493 Q N 0.426 120.169 119.800 -0.094 0.000 2.079 493 Q HA -0.082 4.229 4.340 -0.048 0.000 0.200 493 Q C 2.558 178.512 176.000 -0.077 0.000 0.974 493 Q CA 2.123 57.887 55.803 -0.065 0.000 0.840 493 Q CB -0.035 28.680 28.738 -0.037 0.000 0.898 493 Q HN 0.465 nan 8.270 nan 0.000 0.430 494 V N -2.886 116.948 119.914 -0.134 0.000 2.649 494 V HA 0.081 4.173 4.120 -0.048 0.000 0.248 494 V C 2.082 178.032 176.094 -0.241 0.000 1.054 494 V CA 1.200 63.412 62.300 -0.147 0.000 1.073 494 V CB -0.988 30.746 31.823 -0.148 0.000 0.699 494 V HN 0.238 nan 8.190 nan 0.000 0.463 495 A N 1.185 123.753 122.820 -0.420 0.000 2.024 495 A HA -0.156 4.136 4.320 -0.048 0.000 0.220 495 A C 1.568 179.100 177.584 -0.087 0.000 1.164 495 A CA 2.235 54.053 52.037 -0.365 0.000 0.643 495 A CB -0.884 17.931 19.000 -0.308 0.000 0.806 495 A HN 0.743 nan 8.150 nan 0.000 0.451 496 N N -0.913 117.743 118.700 -0.072 0.000 2.553 496 N HA 0.232 4.943 4.740 -0.048 0.000 0.298 496 N C -0.680 174.817 175.510 -0.021 0.000 1.596 496 N CA -0.019 53.013 53.050 -0.029 0.000 0.910 496 N CB 0.994 39.462 38.487 -0.032 0.000 1.336 496 N HN 0.147 nan 8.380 nan 0.000 0.497 497 S N 0.035 115.735 115.700 0.000 0.000 2.554 497 S HA 0.496 4.938 4.470 -0.048 0.000 0.278 497 S C 1.399 175.990 174.600 -0.014 0.000 1.242 497 S CA -0.527 57.689 58.200 0.026 0.000 1.051 497 S CB 0.947 64.219 63.200 0.121 0.000 0.986 497 S HN 0.447 nan 8.310 nan 0.000 0.502 498 A N 3.832 126.577 122.820 -0.125 0.000 2.131 498 A HA -0.028 4.263 4.320 -0.048 0.000 0.220 498 A C 1.348 178.758 177.584 -0.291 0.000 1.158 498 A CA 1.531 53.420 52.037 -0.247 0.000 0.665 498 A CB -0.639 18.134 19.000 -0.379 0.000 0.795 498 A HN 0.800 nan 8.150 nan 0.000 0.460 499 F N -0.977 118.968 119.950 -0.008 0.000 2.219 499 F HA -0.032 4.466 4.527 -0.047 0.000 0.294 499 F C 2.362 178.164 175.800 0.002 0.000 1.086 499 F CA 1.158 59.151 58.000 -0.010 0.000 1.330 499 F CB -0.578 38.413 39.000 -0.015 0.000 1.047 499 F HN 0.018 nan 8.300 nan 0.000 0.495 500 V N 0.248 120.283 119.914 0.203 0.000 2.379 500 V HA -0.218 3.874 4.120 -0.048 0.000 0.245 500 V C 2.644 178.802 176.094 0.106 0.000 1.044 500 V CA 2.220 64.624 62.300 0.173 0.000 1.036 500 V CB -1.415 30.540 31.823 0.219 0.000 0.664 500 V HN 0.419 nan 8.190 nan 0.000 0.453 501 E N 0.334 120.568 120.200 0.057 0.000 2.118 501 E HA -0.293 4.029 4.350 -0.048 0.000 0.195 501 E C 2.209 178.807 176.600 -0.004 0.000 0.992 501 E CA 1.654 58.065 56.400 0.019 0.000 0.804 501 E CB -0.587 29.105 29.700 -0.013 0.000 0.741 501 E HN 0.644 nan 8.360 nan 0.000 0.458 502 R N -0.462 120.030 120.500 -0.013 0.000 2.112 502 R HA -0.134 4.178 4.340 -0.048 0.000 0.242 502 R C 2.551 178.837 176.300 -0.022 0.000 1.137 502 R CA 1.871 57.958 56.100 -0.022 0.000 0.944 502 R CB -0.668 29.628 30.300 -0.007 0.000 0.857 502 R HN 0.419 nan 8.270 nan 0.000 0.435 503 V N 0.232 120.146 119.914 -0.001 0.000 2.407 503 V HA -0.149 3.943 4.120 -0.048 0.000 0.245 503 V C 2.365 178.463 176.094 0.005 0.000 1.041 503 V CA 1.397 63.691 62.300 -0.009 0.000 1.040 503 V CB -0.517 31.276 31.823 -0.049 0.000 0.671 503 V HN 0.293 nan 8.190 nan 0.000 0.455 504 R N 0.206 120.723 120.500 0.028 0.000 2.120 504 R HA -0.185 4.127 4.340 -0.048 0.000 0.234 504 R C 2.366 178.635 176.300 -0.051 0.000 1.123 504 R CA 1.560 57.669 56.100 0.015 0.000 0.975 504 R CB -0.161 30.171 30.300 0.052 0.000 0.866 504 R HN 0.403 nan 8.270 nan 0.000 0.446 505 K N -0.030 120.334 120.400 -0.060 0.000 2.209 505 K HA -0.079 4.212 4.320 -0.048 0.000 0.204 505 K C 1.483 177.991 176.600 -0.153 0.000 1.048 505 K CA 1.013 57.249 56.287 -0.085 0.000 0.940 505 K CB 0.199 32.660 32.500 -0.066 0.000 0.729 505 K HN 0.076 nan 8.250 nan 0.000 0.451 506 R N -0.795 119.564 120.500 -0.234 0.000 2.310 506 R HA 0.057 4.369 4.340 -0.048 0.000 0.202 506 R C 0.892 176.774 176.300 -0.698 0.000 0.933 506 R CA 0.817 56.653 56.100 -0.440 0.000 1.054 506 R CB 0.577 30.574 30.300 -0.505 0.000 0.985 506 R HN 0.437 nan 8.270 nan 0.000 0.489 507 G N 1.038 109.582 108.800 -0.427 0.000 2.157 507 G HA2 -0.254 3.678 3.960 -0.048 0.000 0.248 507 G HA3 -0.254 3.678 3.960 -0.048 0.000 0.248 507 G C -0.223 174.549 174.900 -0.214 0.000 0.979 507 G CA -0.278 44.629 45.100 -0.322 0.000 0.650 507 G HN 0.188 nan 8.290 nan 0.000 0.529 508 F N 1.303 121.254 119.950 0.000 0.000 2.408 508 F HA 0.586 5.084 4.527 -0.047 0.000 0.344 508 F C 0.684 176.517 175.800 0.054 0.000 1.112 508 F CA -1.967 56.064 58.000 0.051 0.000 1.096 508 F CB 1.274 40.320 39.000 0.077 0.000 1.129 508 F HN 0.183 nan 8.300 nan 0.000 0.486 509 E N 2.053 122.387 120.200 0.223 0.000 2.360 509 E HA 0.415 4.737 4.350 -0.048 0.000 0.269 509 E C -1.331 175.486 176.600 0.363 0.000 1.022 509 E CA -0.272 56.208 56.400 0.132 0.000 0.887 509 E CB 0.905 30.502 29.700 -0.172 0.000 0.990 509 E HN 0.438 nan 8.360 nan 0.000 0.426 510 V N 5.002 125.045 119.914 0.215 0.000 2.448 510 V HA 0.209 4.301 4.120 -0.048 0.000 0.295 510 V C -0.166 175.903 176.094 -0.041 0.000 1.025 510 V CA -0.928 61.483 62.300 0.186 0.000 0.859 510 V CB 1.678 33.612 31.823 0.185 0.000 0.988 510 V HN 0.502 nan 8.190 nan 0.000 0.431 511 V N 5.303 125.217 119.914 0.001 0.000 2.488 511 V HA 0.267 4.358 4.120 -0.048 0.000 0.277 511 V C -0.653 175.444 176.094 0.006 0.000 1.046 511 V CA -0.342 61.874 62.300 -0.140 0.000 0.986 511 V CB 0.779 32.401 31.823 -0.334 0.000 0.989 511 V HN 0.682 nan 8.190 nan 0.000 0.475 512 Y N 5.235 125.603 120.300 0.113 0.000 2.367 512 Y HA 0.515 5.037 4.550 -0.047 0.000 0.342 512 Y C 0.439 176.454 175.900 0.191 0.000 0.979 512 Y CA -1.236 56.957 58.100 0.155 0.000 1.161 512 Y CB 0.890 39.466 38.460 0.193 0.000 1.155 512 Y HN 0.470 nan 8.280 nan 0.000 0.503 513 M N 4.053 123.838 119.600 0.308 0.000 2.131 513 M HA 0.229 4.681 4.480 -0.048 0.000 0.345 513 M C -0.117 176.311 176.300 0.213 0.000 1.060 513 M CA -0.215 55.244 55.300 0.264 0.000 1.011 513 M CB 0.643 33.331 32.600 0.147 0.000 1.328 513 M HN 0.661 nan 8.290 nan 0.000 0.396 514 T N -2.061 112.620 114.554 0.212 0.000 3.374 514 T HA 0.382 4.703 4.350 -0.048 0.000 0.267 514 T C -0.065 174.689 174.700 0.090 0.000 0.996 514 T CA -0.566 61.614 62.100 0.134 0.000 0.977 514 T CB 0.293 69.239 68.868 0.129 0.000 1.149 514 T HN 0.369 nan 8.240 nan 0.000 0.517 515 E N 1.603 121.849 120.200 0.077 0.000 2.244 515 E HA 0.349 4.670 4.350 -0.048 0.000 0.266 515 E C -2.077 174.535 176.600 0.020 0.000 0.914 515 E CA -2.429 53.986 56.400 0.026 0.000 0.794 515 E CB 2.098 31.793 29.700 -0.009 0.000 1.210 515 E HN -0.064 nan 8.360 nan 0.000 0.414 516 P HA -0.113 nan 4.420 nan 0.000 0.218 516 P C 1.237 178.536 177.300 -0.002 0.000 1.146 516 P CA 0.775 63.876 63.100 0.001 0.000 0.813 516 P CB 0.242 31.937 31.700 -0.008 0.000 0.778 517 I N -0.842 119.722 120.570 -0.010 0.000 3.251 517 I HA -0.068 4.073 4.170 -0.048 0.000 0.277 517 I C 1.213 177.325 176.117 -0.008 0.000 1.268 517 I CA 1.084 62.375 61.300 -0.015 0.000 1.449 517 I CB -0.617 37.367 38.000 -0.027 0.000 1.083 517 I HN -0.216 nan 8.210 nan 0.000 0.464 518 D N 0.540 120.948 120.400 0.012 0.000 2.178 518 D HA -0.235 4.376 4.640 -0.048 0.000 0.201 518 D C 1.944 178.235 176.300 -0.015 0.000 0.980 518 D CA 1.060 55.075 54.000 0.024 0.000 0.842 518 D CB 0.118 40.964 40.800 0.077 0.000 0.948 518 D HN 0.444 nan 8.370 nan 0.000 0.472 519 E N -0.447 119.752 120.200 -0.002 0.000 2.077 519 E HA -0.207 4.115 4.350 -0.048 0.000 0.193 519 E C 2.266 178.844 176.600 -0.036 0.000 0.989 519 E CA 1.544 57.941 56.400 -0.005 0.000 0.800 519 E CB -0.539 29.165 29.700 0.007 0.000 0.746 519 E HN 0.531 nan 8.360 nan 0.000 0.452 520 Y N -0.537 119.734 120.300 -0.048 0.000 2.448 520 Y HA 0.048 4.570 4.550 -0.048 0.000 0.289 520 Y C 2.516 178.362 175.900 -0.090 0.000 1.114 520 Y CA 0.966 59.017 58.100 -0.081 0.000 1.235 520 Y CB -0.952 37.452 38.460 -0.094 0.000 1.045 520 Y HN 0.435 nan 8.280 nan 0.000 0.554 521 C N -0.940 118.322 119.300 -0.063 0.000 2.462 521 C HA -0.087 4.344 4.460 -0.048 0.000 0.278 521 C C 2.697 177.636 174.990 -0.085 0.000 1.253 521 C CA 1.609 60.596 59.018 -0.052 0.000 1.713 521 C CB -1.222 26.506 27.740 -0.020 0.000 2.049 521 C HN 0.568 nan 8.230 nan 0.000 0.477 522 V N 0.894 120.720 119.914 -0.147 0.000 2.568 522 V HA -0.248 3.844 4.120 -0.048 0.000 0.253 522 V C 2.416 178.417 176.094 -0.155 0.000 1.072 522 V CA 2.469 64.620 62.300 -0.248 0.000 1.084 522 V CB -0.638 30.859 31.823 -0.544 0.000 0.676 522 V HN 0.708 nan 8.190 nan 0.000 0.469 523 Q N -1.533 118.207 119.800 -0.101 0.000 2.311 523 Q HA -0.121 4.191 4.340 -0.048 0.000 0.203 523 Q C 2.149 178.116 176.000 -0.055 0.000 0.954 523 Q CA 1.083 56.847 55.803 -0.065 0.000 0.885 523 Q CB 0.052 28.754 28.738 -0.061 0.000 0.963 523 Q HN 0.622 nan 8.270 nan 0.000 0.471 524 Q N -0.302 119.463 119.800 -0.057 0.000 2.339 524 Q HA -0.010 4.302 4.340 -0.048 0.000 0.205 524 Q C 1.926 177.921 176.000 -0.009 0.000 0.925 524 Q CA 0.355 56.144 55.803 -0.022 0.000 0.898 524 Q CB 0.174 28.909 28.738 -0.004 0.000 1.013 524 Q HN 0.250 nan 8.270 nan 0.000 0.504 525 L N 1.161 122.367 121.223 -0.028 0.000 2.044 525 L HA -0.076 4.236 4.340 -0.048 0.000 0.205 525 L C 1.293 178.156 176.870 -0.011 0.000 1.075 525 L CA 1.939 56.773 54.840 -0.010 0.000 0.747 525 L CB -0.171 41.870 42.059 -0.029 0.000 0.903 525 L HN 0.097 nan 8.230 nan 0.000 0.435 526 K N -0.854 119.521 120.400 -0.042 0.000 6.581 526 K HA -0.288 4.003 4.320 -0.048 0.000 0.456 526 K C 0.267 176.856 176.600 -0.019 0.000 0.402 526 K CA 2.197 58.467 56.287 -0.029 0.000 1.893 526 K CB -0.990 31.502 32.500 -0.013 0.000 0.843 526 K HN 0.776 nan 8.250 nan 0.000 0.751 527 E N -0.790 119.412 120.200 0.004 0.000 2.433 527 E HA 0.615 4.936 4.350 -0.048 0.000 0.278 527 E C -1.249 175.414 176.600 0.106 0.000 0.976 527 E CA -1.023 55.392 56.400 0.025 0.000 0.793 527 E CB 1.591 31.290 29.700 -0.001 0.000 1.311 527 E HN 0.075 nan 8.360 nan 0.000 0.460 528 F N 1.669 121.579 119.950 -0.066 0.000 2.557 528 F HA 0.327 4.825 4.527 -0.049 0.000 0.316 528 F C -0.616 175.164 175.800 -0.033 0.000 1.141 528 F CA -0.602 57.370 58.000 -0.047 0.000 0.922 528 F CB 1.809 40.773 39.000 -0.060 0.000 1.194 528 F HN 0.729 nan 8.300 nan 0.000 0.443 529 D N 4.411 124.434 120.400 -0.627 0.000 2.751 529 D HA -0.179 4.432 4.640 -0.048 0.000 0.233 529 D C 1.070 177.267 176.300 -0.171 0.000 1.149 529 D CA 2.045 55.780 54.000 -0.442 0.000 0.682 529 D CB -1.075 39.455 40.800 -0.450 0.000 1.068 529 D HN 1.506 nan 8.370 nan 0.000 0.429 530 G N -0.732 107.996 108.800 -0.120 0.000 2.179 530 G HA2 -0.320 3.611 3.960 -0.048 0.000 0.260 530 G HA3 -0.320 3.611 3.960 -0.048 0.000 0.260 530 G C 0.065 174.943 174.900 -0.038 0.000 0.977 530 G CA 0.643 45.704 45.100 -0.064 0.000 0.641 530 G HN 0.476 nan 8.290 nan 0.000 0.533 531 K N 1.625 122.012 120.400 -0.021 0.000 2.263 531 K HA 0.528 4.820 4.320 -0.048 0.000 0.272 531 K C 0.630 177.211 176.600 -0.032 0.000 1.033 531 K CA 0.098 56.373 56.287 -0.019 0.000 0.884 531 K CB 1.670 34.178 32.500 0.013 0.000 1.107 531 K HN 0.638 nan 8.250 nan 0.000 0.460 532 S N 3.550 119.215 115.700 -0.058 0.000 2.560 532 S HA 0.146 4.588 4.470 -0.048 0.000 0.284 532 S C 0.415 174.963 174.600 -0.088 0.000 1.327 532 S CA -0.694 57.472 58.200 -0.057 0.000 1.055 532 S CB 0.390 63.559 63.200 -0.050 0.000 0.868 532 S HN 0.421 nan 8.310 nan 0.000 0.506 533 L N 3.714 124.910 121.223 -0.045 0.000 2.281 533 L HA 0.431 4.743 4.340 -0.048 0.000 0.285 533 L C -0.386 176.571 176.870 0.146 0.000 1.074 533 L CA -0.275 54.566 54.840 0.002 0.000 0.817 533 L CB 0.864 42.877 42.059 -0.077 0.000 1.168 533 L HN 0.648 nan 8.230 nan 0.000 0.434 534 V N 2.576 122.554 119.914 0.106 0.000 2.555 534 V HA 0.292 4.384 4.120 -0.048 0.000 0.302 534 V C 0.416 176.378 176.094 -0.220 0.000 1.038 534 V CA -0.683 61.643 62.300 0.044 0.000 0.887 534 V CB 2.081 33.899 31.823 -0.009 0.000 0.991 534 V HN 0.845 nan 8.190 nan 0.000 0.434 535 S N 2.539 117.977 115.700 -0.437 0.000 2.531 535 S HA 0.148 4.590 4.470 -0.048 0.000 0.279 535 S C 1.177 175.574 174.600 -0.339 0.000 1.305 535 S CA -0.121 57.593 58.200 -0.810 0.000 1.058 535 S CB 1.263 64.159 63.200 -0.507 0.000 0.899 535 S HN 0.990 nan 8.310 nan 0.000 0.493 536 V N 3.164 122.905 119.914 -0.289 0.000 2.970 536 V HA 0.001 4.092 4.120 -0.048 0.000 0.260 536 V C 2.004 178.018 176.094 -0.134 0.000 1.100 536 V CA 1.792 64.036 62.300 -0.093 0.000 1.122 536 V CB -1.757 30.072 31.823 0.010 0.000 0.721 536 V HN 0.995 nan 8.190 nan 0.000 0.483 537 T N -2.492 111.838 114.554 -0.373 0.000 3.148 537 T HA 0.059 4.380 4.350 -0.048 0.000 0.253 537 T C 0.859 175.298 174.700 -0.435 0.000 1.134 537 T CA 0.141 61.774 62.100 -0.778 0.000 1.051 537 T CB -0.430 67.937 68.868 -0.835 0.000 0.959 537 T HN 0.595 nan 8.240 nan 0.000 0.525 538 K N 1.786 122.056 120.400 -0.216 0.000 2.451 538 K HA 0.003 4.294 4.320 -0.048 0.000 0.280 538 K C 1.343 177.930 176.600 -0.022 0.000 1.020 538 K CA -0.106 56.121 56.287 -0.101 0.000 1.008 538 K CB 0.542 33.007 32.500 -0.058 0.000 0.917 538 K HN 0.148 nan 8.250 nan 0.000 0.478 539 E N 3.124 123.324 120.200 -0.001 0.000 2.190 539 E HA -0.032 4.289 4.350 -0.048 0.000 0.191 539 E C 0.480 177.106 176.600 0.043 0.000 0.978 539 E CA 0.488 56.918 56.400 0.050 0.000 0.839 539 E CB 0.189 29.917 29.700 0.047 0.000 0.787 539 E HN 0.833 nan 8.360 nan 0.000 0.473 540 G N 2.438 111.254 108.800 0.027 0.000 3.541 540 G HA2 0.297 4.228 3.960 -0.048 0.000 0.253 540 G HA3 0.297 4.228 3.960 -0.048 0.000 0.253 540 G C -0.496 174.426 174.900 0.036 0.000 1.017 540 G CA -0.333 44.784 45.100 0.029 0.000 1.832 540 G HN 0.039 nan 8.290 nan 0.000 0.649 541 L N 0.591 121.841 121.223 0.044 0.000 2.313 541 L HA 0.686 4.997 4.340 -0.048 0.000 0.283 541 L C -0.766 176.138 176.870 0.057 0.000 1.013 541 L CA -1.398 53.475 54.840 0.055 0.000 0.816 541 L CB 1.953 44.042 42.059 0.051 0.000 1.236 541 L HN 0.209 nan 8.230 nan 0.000 0.419 542 E N 4.140 124.383 120.200 0.071 0.000 2.176 542 E HA 0.468 4.790 4.350 -0.048 0.000 0.267 542 E C -0.876 175.783 176.600 0.098 0.000 0.893 542 E CA -0.122 56.321 56.400 0.072 0.000 0.761 542 E CB 1.017 30.756 29.700 0.064 0.000 1.133 542 E HN 0.650 nan 8.360 nan 0.000 0.409 543 L N 2.697 123.986 121.223 0.110 0.000 3.016 543 L HA 0.553 4.865 4.340 -0.048 0.000 0.267 543 L C 0.415 177.423 176.870 0.229 0.000 1.182 543 L CA -0.455 54.508 54.840 0.204 0.000 0.997 543 L CB 0.630 42.803 42.059 0.189 0.000 1.354 543 L HN 0.494 nan 8.230 nan 0.000 0.569 544 A N 0.471 123.374 122.820 0.138 0.000 2.388 544 A HA 0.306 4.597 4.320 -0.048 0.000 0.257 544 A C 0.749 178.411 177.584 0.129 0.000 1.095 544 A CA -0.097 52.003 52.037 0.106 0.000 0.791 544 A CB 0.344 19.384 19.000 0.066 0.000 1.029 544 A HN 0.370 nan 8.150 nan 0.000 0.489 545 E N 0.793 121.060 120.200 0.113 0.000 2.501 545 E HA -0.022 4.300 4.350 -0.048 0.000 0.200 545 E C -0.010 176.634 176.600 0.073 0.000 1.016 545 E CA -0.006 56.465 56.400 0.118 0.000 0.921 545 E CB 0.224 30.002 29.700 0.131 0.000 1.034 545 E HN 0.798 nan 8.360 nan 0.000 0.468 546 N N 0.654 119.387 118.700 0.056 0.000 2.235 546 N HA 0.069 4.780 4.740 -0.048 0.000 0.231 546 N C 0.301 175.832 175.510 0.035 0.000 1.177 546 N CA -0.142 52.931 53.050 0.039 0.000 0.874 546 N CB 0.171 38.675 38.487 0.029 0.000 1.097 546 N HN 0.031 nan 8.380 nan 0.000 0.518 547 L N 0.000 121.247 121.223 0.040 0.000 2.949 547 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 547 L CA 0.000 54.860 54.840 0.034 0.000 0.813 547 L CB 0.000 42.081 42.059 0.037 0.000 0.961 547 L HN 0.000 nan 8.230 nan 0.000 0.502