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 3ade_1_A DATA FIRST_RESID 325 DATA SEQUENCE GRLIYTAGGY FRQSLSYLEA YNPSNGSWLR LADLQVPRSG LAGCVVGGLL DATA SEQUENCE YAVGGRNNSP DGNTDSSALD CYNPMTNQWS PCASMSVPRN RIGVGVIDGH DATA SEQUENCE IYAVGGSHGC IHHSSVERYE PERDEWHLVA PMLTRRIGVG VAVLNRLLYA DATA SEQUENCE VGGFDGTNRL NSAECYYPER NEWRMITPMN TIRSGAGVCV LHNCIYAAGG DATA SEQUENCE YDGQDQLNSV ERYDVETETW TFVAPMRHHR SALGITVHQG KIYVLGGYDG DATA SEQUENCE HTFLDSVECY DPDSDTWSEV TRMTSGRSGV GVAVTMEPC 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 325 G C 0.000 174.920 174.900 0.034 0.000 0.946 325 G CA 0.000 45.114 45.100 0.024 0.000 0.502 326 R N 0.397 120.946 120.500 0.083 0.000 2.705 326 R HA 0.865 5.207 4.340 0.003 0.000 0.246 326 R C -0.127 176.156 176.300 -0.028 0.000 1.142 326 R CA -0.764 55.386 56.100 0.084 0.000 1.114 326 R CB 1.323 31.718 30.300 0.158 0.000 1.256 326 R HN 0.396 nan 8.270 nan 0.000 0.536 327 L N 0.590 121.801 121.223 -0.019 0.000 2.327 327 L HA 0.552 4.893 4.340 0.003 0.000 0.258 327 L C -0.697 176.079 176.870 -0.156 0.000 1.024 327 L CA -0.997 53.711 54.840 -0.221 0.000 0.825 327 L CB 2.071 43.931 42.059 -0.331 0.000 1.386 327 L HN 0.416 nan 8.230 nan 0.000 0.417 328 I N 1.186 121.559 120.570 -0.328 0.000 2.307 328 I HA 0.271 4.443 4.170 0.003 0.000 0.289 328 I C -1.096 174.949 176.117 -0.119 0.000 1.021 328 I CA -0.393 60.809 61.300 -0.163 0.000 1.224 328 I CB 0.740 38.587 38.000 -0.256 0.000 1.376 328 I HN 0.326 nan 8.210 nan 0.000 0.470 329 Y N 3.850 124.157 120.300 0.012 0.000 2.323 329 Y HA 0.376 4.928 4.550 0.003 0.000 0.331 329 Y C 0.718 176.700 175.900 0.137 0.000 1.092 329 Y CA -0.527 57.616 58.100 0.072 0.000 1.150 329 Y CB 1.788 40.278 38.460 0.050 0.000 1.200 329 Y HN 0.346 nan 8.280 nan 0.000 0.472 330 T N 2.719 117.463 114.554 0.317 0.000 2.847 330 T HA 0.804 5.156 4.350 0.003 0.000 0.291 330 T C -1.077 173.782 174.700 0.266 0.000 0.998 330 T CA -0.556 61.716 62.100 0.286 0.000 0.967 330 T CB 0.005 69.060 68.868 0.311 0.000 0.954 330 T HN 0.789 nan 8.240 nan 0.000 0.441 331 A N 3.719 126.684 122.820 0.241 0.000 2.330 331 A HA 0.918 5.240 4.320 0.003 0.000 0.327 331 A C 1.042 178.705 177.584 0.132 0.000 1.155 331 A CA 0.169 52.334 52.037 0.214 0.000 0.803 331 A CB 0.597 19.756 19.000 0.265 0.000 1.208 331 A HN 1.894 nan 8.150 nan 0.000 0.477 332 G N 1.097 109.942 108.800 0.074 0.000 2.564 332 G HA2 0.449 4.411 3.960 0.003 0.000 0.273 332 G HA3 0.449 4.411 3.960 0.003 0.000 0.273 332 G C 1.228 176.148 174.900 0.033 0.000 1.242 332 G CA 0.702 45.799 45.100 -0.004 0.000 0.951 332 G HN 3.119 nan 8.290 nan 0.000 0.564 333 G N -2.858 105.963 108.800 0.034 0.000 2.343 333 G HA2 0.540 4.502 3.960 0.003 0.000 0.562 333 G HA3 0.540 4.502 3.960 0.003 0.000 0.562 333 G C -1.035 173.932 174.900 0.111 0.000 1.269 333 G CA 0.283 45.442 45.100 0.097 0.000 1.011 333 G HN 2.330 nan 8.290 nan 0.000 0.498 334 Y N -0.386 119.923 120.300 0.015 0.000 2.396 334 Y HA 0.706 5.258 4.550 0.003 0.000 0.332 334 Y C -1.421 174.416 175.900 -0.106 0.000 1.034 334 Y CA -1.365 56.702 58.100 -0.054 0.000 1.057 334 Y CB 1.899 40.342 38.460 -0.029 0.000 1.220 334 Y HN 1.175 nan 8.280 nan 0.000 0.440 335 F N 7.480 126.860 119.950 -0.950 0.000 2.991 335 F HA 0.431 4.959 4.527 0.003 0.000 0.355 335 F C 0.070 175.284 175.800 -0.977 0.000 1.262 335 F CA -1.007 56.398 58.000 -0.992 0.000 1.127 335 F CB 0.633 39.335 39.000 -0.497 0.000 1.447 335 F HN 0.801 nan 8.300 nan 0.000 0.584 336 R N 2.000 121.529 120.500 -1.618 0.000 3.928 336 R HA -0.244 4.098 4.340 0.003 0.000 0.417 336 R C -0.455 175.318 176.300 -0.878 0.000 0.647 336 R CA 1.899 57.340 56.100 -1.097 0.000 1.610 336 R CB -1.131 28.599 30.300 -0.949 0.000 2.164 336 R HN 0.844 nan 8.270 nan 0.000 0.406 337 Q N -0.910 118.244 119.800 -1.078 0.000 2.776 337 Q HA 0.466 4.808 4.340 0.003 0.000 0.289 337 Q C -1.374 174.322 176.000 -0.507 0.000 0.912 337 Q CA -0.727 54.726 55.803 -0.583 0.000 0.789 337 Q CB 1.190 29.747 28.738 -0.303 0.000 1.498 337 Q HN -0.015 nan 8.270 nan 0.000 0.408 338 S N 1.134 116.782 115.700 -0.086 0.000 2.552 338 S HA 0.257 4.729 4.470 0.003 0.000 0.289 338 S C -0.061 174.411 174.600 -0.213 0.000 1.304 338 S CA -0.110 58.070 58.200 -0.034 0.000 1.063 338 S CB -0.137 63.071 63.200 0.014 0.000 0.848 338 S HN 0.340 nan 8.310 nan 0.000 0.499 339 L N 2.146 123.204 121.223 -0.274 0.000 2.334 339 L HA 0.545 4.886 4.340 0.003 0.000 0.270 339 L C 0.878 177.505 176.870 -0.404 0.000 1.018 339 L CA -0.605 53.924 54.840 -0.517 0.000 0.811 339 L CB 1.570 43.119 42.059 -0.851 0.000 1.271 339 L HN 0.720 nan 8.230 nan 0.000 0.443 340 S N -1.182 114.255 115.700 -0.439 0.000 2.601 340 S HA 0.296 4.768 4.470 0.003 0.000 0.244 340 S C -0.038 174.519 174.600 -0.071 0.000 1.001 340 S CA -0.666 57.397 58.200 -0.228 0.000 0.984 340 S CB -0.520 62.575 63.200 -0.176 0.000 0.842 340 S HN 0.430 nan 8.310 nan 0.000 0.474 341 Y N 1.267 121.555 120.300 -0.021 0.000 2.497 341 Y HA 0.404 4.956 4.550 0.003 0.000 0.334 341 Y C 0.109 176.043 175.900 0.056 0.000 1.199 341 Y CA -1.079 57.027 58.100 0.010 0.000 1.425 341 Y CB 0.482 38.938 38.460 -0.008 0.000 1.291 341 Y HN 0.232 nan 8.280 nan 0.000 0.562 342 L N 4.512 125.893 121.223 0.265 0.000 2.388 342 L HA 0.425 4.766 4.340 0.003 0.000 0.267 342 L C -1.069 175.907 176.870 0.176 0.000 0.995 342 L CA -0.479 54.499 54.840 0.231 0.000 0.864 342 L CB 1.021 43.224 42.059 0.239 0.000 1.216 342 L HN 0.617 nan 8.230 nan 0.000 0.430 343 E N 2.992 123.310 120.200 0.197 0.000 2.277 343 E HA 0.880 5.232 4.350 0.003 0.000 0.266 343 E C -1.188 175.557 176.600 0.242 0.000 0.901 343 E CA -1.053 55.475 56.400 0.214 0.000 0.782 343 E CB 2.175 31.981 29.700 0.178 0.000 1.228 343 E HN 0.693 nan 8.360 nan 0.000 0.424 344 A N 2.027 124.934 122.820 0.146 0.000 2.386 344 A HA 0.517 4.839 4.320 0.003 0.000 0.311 344 A C -1.939 175.438 177.584 -0.345 0.000 1.068 344 A CA -0.503 51.381 52.037 -0.254 0.000 0.743 344 A CB 0.821 19.364 19.000 -0.761 0.000 1.258 344 A HN 0.605 nan 8.150 nan 0.000 0.429 345 Y N 2.501 122.257 120.300 -0.905 0.000 2.377 345 Y HA 0.569 5.120 4.550 0.003 0.000 0.339 345 Y C -0.411 175.011 175.900 -0.797 0.000 1.011 345 Y CA -1.182 56.117 58.100 -1.335 0.000 1.093 345 Y CB 1.571 38.893 38.460 -1.897 0.000 1.201 345 Y HN 0.645 nan 8.280 nan 0.000 0.455 346 N N 7.502 125.349 118.700 -1.423 0.000 2.511 346 N HA 0.335 5.076 4.740 0.003 0.000 0.249 346 N C -2.442 172.328 175.510 -1.234 0.000 0.971 346 N CA -2.448 49.996 53.050 -1.010 0.000 0.938 346 N CB 2.006 40.136 38.487 -0.594 0.000 1.131 346 N HN 0.405 nan 8.380 nan 0.000 0.505 347 P HA -0.011 nan 4.420 nan 0.000 0.222 347 P C 0.868 178.036 177.300 -0.219 0.000 1.147 347 P CA 0.908 63.748 63.100 -0.434 0.000 0.790 347 P CB 0.497 32.082 31.700 -0.192 0.000 0.780 348 S N -0.013 115.545 115.700 -0.238 0.000 2.387 348 S HA -0.106 4.365 4.470 0.003 0.000 0.226 348 S C 1.330 175.856 174.600 -0.122 0.000 1.026 348 S CA 1.639 59.764 58.200 -0.124 0.000 0.972 348 S CB -0.732 62.404 63.200 -0.106 0.000 0.814 348 S HN 0.419 nan 8.310 nan 0.000 0.477 349 N N -0.892 117.691 118.700 -0.195 0.000 2.143 349 N HA 0.304 5.046 4.740 0.003 0.000 0.222 349 N C 0.790 176.222 175.510 -0.130 0.000 1.264 349 N CA 0.431 53.403 53.050 -0.130 0.000 0.897 349 N CB 0.033 38.452 38.487 -0.114 0.000 1.092 349 N HN 0.220 nan 8.380 nan 0.000 0.516 350 G N 0.250 108.904 108.800 -0.244 0.000 2.187 350 G HA2 -0.329 3.633 3.960 0.003 0.000 0.261 350 G HA3 -0.329 3.633 3.960 0.003 0.000 0.261 350 G C 0.135 175.028 174.900 -0.013 0.000 1.000 350 G CA 0.811 45.862 45.100 -0.082 0.000 0.718 350 G HN 0.902 nan 8.290 nan 0.000 0.519 351 S N -1.437 114.131 115.700 -0.220 0.000 2.687 351 S HA 0.807 5.279 4.470 0.003 0.000 0.283 351 S C -0.280 174.226 174.600 -0.157 0.000 1.170 351 S CA -0.696 57.468 58.200 -0.059 0.000 1.008 351 S CB 1.831 64.998 63.200 -0.056 0.000 1.026 351 S HN 0.473 nan 8.310 nan 0.000 0.541 352 W N -0.012 121.295 121.300 0.011 0.000 2.736 352 W HA 0.750 5.412 4.660 0.003 0.000 0.355 352 W C -0.906 175.584 176.519 -0.049 0.000 1.102 352 W CA -0.879 56.469 57.345 0.006 0.000 1.164 352 W CB 1.613 31.094 29.460 0.034 0.000 1.422 352 W HN 0.556 nan 8.180 nan 0.000 0.572 353 L N 2.029 123.384 121.223 0.220 0.000 2.464 353 L HA 0.496 4.837 4.340 0.003 0.000 0.266 353 L C -0.316 176.616 176.870 0.104 0.000 0.965 353 L CA -1.119 53.779 54.840 0.097 0.000 0.833 353 L CB 2.210 44.272 42.059 0.005 0.000 1.296 353 L HN 0.335 nan 8.230 nan 0.000 0.405 354 R N 3.095 123.637 120.500 0.069 0.000 2.297 354 R HA 0.764 5.106 4.340 0.003 0.000 0.308 354 R C -1.145 175.200 176.300 0.076 0.000 1.029 354 R CA -0.281 55.852 56.100 0.055 0.000 0.929 354 R CB 0.856 31.159 30.300 0.005 0.000 1.046 354 R HN 0.566 nan 8.270 nan 0.000 0.461 355 L N 2.156 123.438 121.223 0.098 0.000 2.211 355 L HA 0.613 4.954 4.340 0.003 0.000 0.259 355 L C -0.003 176.969 176.870 0.170 0.000 1.031 355 L CA -1.676 53.240 54.840 0.127 0.000 0.877 355 L CB 1.162 43.281 42.059 0.100 0.000 1.457 355 L HN 0.705 nan 8.230 nan 0.000 0.466 356 A N 0.783 123.743 122.820 0.234 0.000 2.573 356 A HA 0.018 4.340 4.320 0.003 0.000 0.250 356 A C -0.251 177.572 177.584 0.398 0.000 1.049 356 A CA -0.021 52.204 52.037 0.314 0.000 0.767 356 A CB -0.630 18.617 19.000 0.412 0.000 0.965 356 A HN 0.599 nan 8.150 nan 0.000 0.514 357 D N 1.242 121.801 120.400 0.265 0.000 2.361 357 D HA 0.249 4.891 4.640 0.003 0.000 0.239 357 D C 0.576 176.884 176.300 0.014 0.000 1.200 357 D CA 0.122 54.224 54.000 0.171 0.000 0.915 357 D CB 0.459 41.320 40.800 0.102 0.000 1.170 357 D HN 0.489 nan 8.370 nan 0.000 0.444 358 L N 1.654 122.726 121.223 -0.251 0.000 2.456 358 L HA -0.016 4.326 4.340 0.003 0.000 0.272 358 L C 2.058 178.706 176.870 -0.370 0.000 1.189 358 L CA 0.068 54.496 54.840 -0.687 0.000 0.846 358 L CB 0.559 42.252 42.059 -0.609 0.000 1.111 358 L HN 0.431 nan 8.230 nan 0.000 0.475 359 Q N 2.184 121.764 119.800 -0.366 0.000 2.096 359 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 359 Q C -0.201 175.713 176.000 -0.145 0.000 0.982 359 Q CA 1.225 56.932 55.803 -0.159 0.000 0.850 359 Q CB 0.340 29.016 28.738 -0.103 0.000 0.901 359 Q HN 0.505 nan 8.270 nan 0.000 0.422 360 V N 2.003 121.803 119.914 -0.190 0.000 2.588 360 V HA 0.368 4.490 4.120 0.003 0.000 0.304 360 V C -2.394 173.598 176.094 -0.170 0.000 1.042 360 V CA -1.953 60.259 62.300 -0.147 0.000 0.877 360 V CB 1.628 33.380 31.823 -0.118 0.000 0.996 360 V HN 0.173 nan 8.190 nan 0.000 0.425 361 P HA 0.352 nan 4.420 nan 0.000 0.268 361 P C -0.793 176.435 177.300 -0.120 0.000 1.205 361 P CA -0.106 62.904 63.100 -0.150 0.000 0.771 361 P CB 0.362 31.978 31.700 -0.140 0.000 0.858 362 R N 0.200 120.634 120.500 -0.110 0.000 2.664 362 R HA 0.711 5.053 4.340 0.003 0.000 0.260 362 R C -1.476 174.808 176.300 -0.027 0.000 1.062 362 R CA -0.859 55.201 56.100 -0.067 0.000 0.902 362 R CB 0.992 31.244 30.300 -0.081 0.000 1.258 362 R HN 0.449 nan 8.270 nan 0.000 0.465 363 S N -0.845 114.859 115.700 0.005 0.000 2.661 363 S HA 0.742 5.214 4.470 0.003 0.000 0.285 363 S C 0.681 175.293 174.600 0.021 0.000 1.138 363 S CA -0.333 57.891 58.200 0.041 0.000 0.855 363 S CB 1.848 65.106 63.200 0.097 0.000 1.136 363 S HN 1.547 nan 8.310 nan 0.000 0.484 364 G N 0.186 109.008 108.800 0.037 0.000 2.155 364 G HA2 -0.222 3.739 3.960 0.003 0.000 0.257 364 G HA3 -0.222 3.739 3.960 0.003 0.000 0.257 364 G C -0.045 174.881 174.900 0.043 0.000 0.983 364 G CA 0.684 45.802 45.100 0.031 0.000 0.676 364 G HN 1.412 nan 8.290 nan 0.000 0.528 365 L N -2.223 119.030 121.223 0.051 0.000 2.448 365 L HA 0.956 5.297 4.340 0.003 0.000 0.258 365 L C 0.329 177.256 176.870 0.095 0.000 1.104 365 L CA -0.631 54.244 54.840 0.059 0.000 0.800 365 L CB 1.527 43.613 42.059 0.045 0.000 1.241 365 L HN 0.703 nan 8.230 nan 0.000 0.472 366 A N -0.287 122.602 122.820 0.114 0.000 2.401 366 A HA 0.836 5.158 4.320 0.003 0.000 0.310 366 A C -0.249 177.439 177.584 0.174 0.000 1.075 366 A CA -0.081 52.043 52.037 0.145 0.000 0.746 366 A CB 1.391 20.480 19.000 0.148 0.000 1.277 366 A HN 1.048 nan 8.150 nan 0.000 0.425 367 G N -0.972 107.943 108.800 0.190 0.000 2.568 367 G HA2 0.737 4.698 3.960 0.003 0.000 0.313 367 G HA3 0.737 4.698 3.960 0.003 0.000 0.313 367 G C -0.349 174.680 174.900 0.216 0.000 1.227 367 G CA -0.119 45.113 45.100 0.220 0.000 0.979 367 G HN 2.260 nan 8.290 nan 0.000 0.486 368 C N -1.986 117.455 119.300 0.236 0.000 3.253 368 C HA 0.711 5.173 4.460 0.003 0.000 0.342 368 C C -1.157 173.981 174.990 0.247 0.000 1.306 368 C CA -0.899 58.248 59.018 0.216 0.000 1.207 368 C CB 0.873 28.730 27.740 0.195 0.000 1.479 368 C HN 0.781 nan 8.230 nan 0.000 0.469 369 V N 1.442 121.474 119.914 0.197 0.000 2.604 369 V HA 0.845 4.967 4.120 0.003 0.000 0.305 369 V C -0.495 175.709 176.094 0.184 0.000 1.043 369 V CA -0.362 62.052 62.300 0.190 0.000 0.888 369 V CB 1.662 33.545 31.823 0.102 0.000 0.995 369 V HN 0.935 nan 8.190 nan 0.000 0.429 370 V N 2.519 122.584 119.914 0.252 0.000 2.668 370 V HA 0.686 4.808 4.120 0.003 0.000 0.304 370 V C 0.722 176.910 176.094 0.157 0.000 1.071 370 V CA 0.054 62.458 62.300 0.173 0.000 0.894 370 V CB 1.473 33.365 31.823 0.116 0.000 1.008 370 V HN 1.202 nan 8.190 nan 0.000 0.425 371 G N 3.284 112.125 108.800 0.069 0.000 2.356 371 G HA2 0.064 4.026 3.960 0.003 0.000 0.296 371 G HA3 0.064 4.026 3.960 0.003 0.000 0.296 371 G C 1.303 176.217 174.900 0.024 0.000 1.022 371 G CA 1.129 46.252 45.100 0.039 0.000 0.961 371 G HN 2.450 nan 8.290 nan 0.000 0.510 372 G N -2.000 106.811 108.800 0.019 0.000 2.245 372 G HA2 -0.278 3.684 3.960 0.003 0.000 0.264 372 G HA3 -0.278 3.684 3.960 0.003 0.000 0.264 372 G C 0.532 175.390 174.900 -0.071 0.000 0.985 372 G CA 0.747 45.834 45.100 -0.021 0.000 0.625 372 G HN 1.325 nan 8.290 nan 0.000 0.536 373 L N 0.327 121.517 121.223 -0.054 0.000 2.357 373 L HA 0.712 5.054 4.340 0.003 0.000 0.273 373 L C 0.443 177.199 176.870 -0.189 0.000 1.080 373 L CA -1.182 53.543 54.840 -0.191 0.000 0.803 373 L CB 1.429 43.330 42.059 -0.264 0.000 1.174 373 L HN 0.167 nan 8.230 nan 0.000 0.443 374 L N 2.638 123.675 121.223 -0.309 0.000 2.289 374 L HA 0.390 4.731 4.340 0.003 0.000 0.285 374 L C -1.225 175.504 176.870 -0.234 0.000 1.049 374 L CA 0.235 54.965 54.840 -0.184 0.000 0.804 374 L CB 0.656 42.585 42.059 -0.217 0.000 1.195 374 L HN 0.236 nan 8.230 nan 0.000 0.428 375 Y N 3.882 124.254 120.300 0.120 0.000 2.350 375 Y HA 0.709 5.261 4.550 0.004 0.000 0.338 375 Y C 0.186 176.235 175.900 0.249 0.000 0.961 375 Y CA -0.740 57.475 58.100 0.191 0.000 1.100 375 Y CB 1.941 40.470 38.460 0.116 0.000 1.179 375 Y HN 0.736 nan 8.280 nan 0.000 0.454 376 A N 3.609 126.699 122.820 0.449 0.000 2.249 376 A HA 0.750 5.071 4.320 0.003 0.000 0.314 376 A C -1.134 176.572 177.584 0.204 0.000 1.290 376 A CA -0.581 51.629 52.037 0.290 0.000 0.893 376 A CB 0.222 19.316 19.000 0.158 0.000 1.165 376 A HN 0.522 nan 8.150 nan 0.000 0.530 377 V N 2.824 122.838 119.914 0.167 0.000 2.555 377 V HA 0.738 4.860 4.120 0.003 0.000 0.302 377 V C 1.165 177.288 176.094 0.048 0.000 1.038 377 V CA 0.391 62.763 62.300 0.120 0.000 0.887 377 V CB 0.657 32.579 31.823 0.165 0.000 0.991 377 V HN 1.878 nan 8.190 nan 0.000 0.434 378 G N 3.356 112.147 108.800 -0.015 0.000 2.594 378 G HA2 0.241 4.203 3.960 0.003 0.000 0.297 378 G HA3 0.241 4.203 3.960 0.003 0.000 0.297 378 G C 0.741 175.625 174.900 -0.027 0.000 1.273 378 G CA 0.269 45.341 45.100 -0.046 0.000 0.974 378 G HN 2.556 nan 8.290 nan 0.000 0.552 379 G N -1.322 107.467 108.800 -0.018 0.000 2.512 379 G HA2 0.366 4.327 3.960 0.003 0.000 0.210 379 G HA3 0.366 4.327 3.960 0.003 0.000 0.210 379 G C -0.171 174.710 174.900 -0.032 0.000 1.295 379 G CA 1.024 46.116 45.100 -0.013 0.000 0.934 379 G HN 2.016 nan 8.290 nan 0.000 0.554 380 R N -0.438 120.042 120.500 -0.033 0.000 2.629 380 R HA 0.519 4.861 4.340 0.003 0.000 0.266 380 R C -1.518 174.761 176.300 -0.036 0.000 1.051 380 R CA -0.582 55.494 56.100 -0.040 0.000 0.895 380 R CB 1.364 31.639 30.300 -0.042 0.000 1.246 380 R HN 0.746 nan 8.270 nan 0.000 0.459 381 N N 2.188 120.865 118.700 -0.039 0.000 2.678 381 N HA 0.090 4.832 4.740 0.003 0.000 0.231 381 N C -1.269 174.229 175.510 -0.020 0.000 1.038 381 N CA -0.391 52.638 53.050 -0.035 0.000 0.932 381 N CB 0.677 39.133 38.487 -0.052 0.000 1.176 381 N HN 0.478 nan 8.380 nan 0.000 0.511 382 N N 2.399 121.106 118.700 0.012 0.000 2.663 382 N HA 0.067 4.808 4.740 0.003 0.000 0.250 382 N C -0.854 174.688 175.510 0.053 0.000 1.129 382 N CA 0.030 53.099 53.050 0.032 0.000 0.995 382 N CB 0.042 38.552 38.487 0.038 0.000 1.324 382 N HN 0.623 nan 8.380 nan 0.000 0.512 383 S N 2.650 118.348 115.700 -0.003 0.000 2.766 383 S HA 0.616 5.088 4.470 0.003 0.000 0.307 383 S C -1.581 172.999 174.600 -0.034 0.000 1.121 383 S CA -0.961 57.220 58.200 -0.031 0.000 0.980 383 S CB 1.948 65.119 63.200 -0.049 0.000 1.159 383 S HN 0.250 nan 8.310 nan 0.000 0.546 384 P HA 0.028 nan 4.420 nan 0.000 0.219 384 P C 0.147 177.425 177.300 -0.038 0.000 1.150 384 P CA 1.063 64.135 63.100 -0.046 0.000 0.814 384 P CB -0.186 31.480 31.700 -0.057 0.000 0.787 385 D N -0.005 120.373 120.400 -0.038 0.000 2.363 385 D HA 0.221 4.862 4.640 0.003 0.000 0.226 385 D C 1.211 177.494 176.300 -0.028 0.000 1.020 385 D CA 0.957 54.938 54.000 -0.032 0.000 0.892 385 D CB -0.120 40.661 40.800 -0.033 0.000 0.900 385 D HN 0.260 nan 8.370 nan 0.000 0.531 386 G N 0.255 109.038 108.800 -0.028 0.000 2.525 386 G HA2 -0.167 3.794 3.960 0.003 0.000 0.685 386 G HA3 -0.167 3.794 3.960 0.003 0.000 0.685 386 G C -0.708 174.178 174.900 -0.025 0.000 1.285 386 G CA -1.046 44.039 45.100 -0.025 0.000 0.849 386 G HN -0.044 nan 8.290 nan 0.000 0.653 387 N N 0.121 118.806 118.700 -0.025 0.000 2.518 387 N HA 0.586 5.327 4.740 0.003 0.000 0.266 387 N C -0.127 175.371 175.510 -0.020 0.000 1.196 387 N CA 0.630 53.664 53.050 -0.026 0.000 0.947 387 N CB 1.099 39.567 38.487 -0.032 0.000 1.098 387 N HN 0.648 nan 8.380 nan 0.000 0.450 388 T N 1.107 115.648 114.554 -0.023 0.000 3.313 388 T HA 0.141 4.492 4.350 0.003 0.000 0.333 388 T C -1.051 173.630 174.700 -0.032 0.000 0.904 388 T CA -0.815 61.272 62.100 -0.021 0.000 1.079 388 T CB 0.774 69.624 68.868 -0.031 0.000 1.017 388 T HN 0.242 nan 8.240 nan 0.000 0.471 389 D N 2.263 122.650 120.400 -0.021 0.000 2.443 389 D HA 0.187 4.829 4.640 0.003 0.000 0.239 389 D C 0.317 176.561 176.300 -0.094 0.000 1.136 389 D CA 0.385 54.357 54.000 -0.046 0.000 0.879 389 D CB 1.220 42.012 40.800 -0.014 0.000 1.195 389 D HN 0.430 nan 8.370 nan 0.000 0.443 390 S N -0.130 115.514 115.700 -0.094 0.000 2.509 390 S HA 0.317 4.789 4.470 0.003 0.000 0.297 390 S C 0.544 175.058 174.600 -0.143 0.000 1.118 390 S CA -0.683 57.451 58.200 -0.110 0.000 1.074 390 S CB 0.952 64.100 63.200 -0.087 0.000 1.038 390 S HN 0.367 nan 8.310 nan 0.000 0.498 391 S N 3.019 118.619 115.700 -0.167 0.000 2.663 391 S HA 0.533 5.005 4.470 0.003 0.000 0.243 391 S C 0.413 174.894 174.600 -0.199 0.000 1.009 391 S CA -0.208 57.859 58.200 -0.222 0.000 0.988 391 S CB -0.016 63.036 63.200 -0.247 0.000 0.896 391 S HN 0.951 nan 8.310 nan 0.000 0.502 392 A N 1.450 124.195 122.820 -0.126 0.000 2.322 392 A HA 0.759 5.081 4.320 0.003 0.000 0.269 392 A C -0.587 176.981 177.584 -0.027 0.000 1.094 392 A CA -0.549 51.446 52.037 -0.069 0.000 0.807 392 A CB 0.559 19.527 19.000 -0.053 0.000 1.047 392 A HN 0.728 nan 8.150 nan 0.000 0.487 393 L N 1.749 123.000 121.223 0.046 0.000 2.406 393 L HA 0.609 4.951 4.340 0.003 0.000 0.272 393 L C -1.660 175.305 176.870 0.159 0.000 0.980 393 L CA -0.192 54.726 54.840 0.129 0.000 0.831 393 L CB 1.947 44.117 42.059 0.185 0.000 1.253 393 L HN 0.666 nan 8.230 nan 0.000 0.406 394 D N 3.706 124.237 120.400 0.218 0.000 2.738 394 D HA 0.336 4.978 4.640 0.003 0.000 0.237 394 D C -1.276 175.261 176.300 0.395 0.000 1.123 394 D CA -0.162 54.008 54.000 0.283 0.000 0.856 394 D CB 2.429 43.353 40.800 0.206 0.000 1.552 394 D HN 0.576 nan 8.370 nan 0.000 0.480 395 C N 2.584 122.032 119.300 0.246 0.000 2.355 395 C HA 0.538 5.000 4.460 0.003 0.000 0.332 395 C C -0.936 173.966 174.990 -0.147 0.000 1.255 395 C CA -0.516 58.422 59.018 -0.134 0.000 1.792 395 C CB -0.325 27.226 27.740 -0.315 0.000 2.300 395 C HN 0.602 nan 8.230 nan 0.000 0.515 396 Y N 5.884 125.771 120.300 -0.688 0.000 2.328 396 Y HA 0.454 5.006 4.550 0.003 0.000 0.336 396 Y C -0.219 175.300 175.900 -0.636 0.000 0.960 396 Y CA -0.407 57.076 58.100 -1.028 0.000 1.134 396 Y CB 0.625 37.983 38.460 -1.836 0.000 1.166 396 Y HN 0.758 nan 8.280 nan 0.000 0.464 397 N N 8.378 126.397 118.700 -1.135 0.000 2.485 397 N HA 0.301 5.043 4.740 0.003 0.000 0.243 397 N C -2.291 172.630 175.510 -0.982 0.000 0.987 397 N CA -2.391 50.166 53.050 -0.822 0.000 0.940 397 N CB 1.952 40.154 38.487 -0.475 0.000 1.122 397 N HN 0.430 nan 8.380 nan 0.000 0.509 398 P HA -0.110 nan 4.420 nan 0.000 0.218 398 P C 1.605 178.767 177.300 -0.230 0.000 1.146 398 P CA 1.101 63.990 63.100 -0.352 0.000 0.813 398 P CB 0.290 31.913 31.700 -0.129 0.000 0.778 399 M N -1.275 118.183 119.600 -0.235 0.000 2.159 399 M HA -0.073 4.409 4.480 0.003 0.000 0.263 399 M C 1.889 178.102 176.300 -0.145 0.000 1.063 399 M CA 2.318 57.528 55.300 -0.151 0.000 1.110 399 M CB -2.007 30.512 32.600 -0.134 0.000 1.374 399 M HN 0.117 nan 8.290 nan 0.000 0.411 400 T N -4.106 110.320 114.554 -0.213 0.000 2.971 400 T HA 0.117 4.468 4.350 0.003 0.000 0.252 400 T C 0.694 175.300 174.700 -0.157 0.000 1.022 400 T CA 0.431 62.436 62.100 -0.158 0.000 0.980 400 T CB -0.145 68.635 68.868 -0.145 0.000 1.044 400 T HN 0.331 nan 8.240 nan 0.000 0.501 401 N N 1.177 119.698 118.700 -0.298 0.000 2.746 401 N HA -0.174 4.567 4.740 0.003 0.000 0.250 401 N C -0.912 174.581 175.510 -0.030 0.000 1.055 401 N CA 0.668 53.632 53.050 -0.143 0.000 0.699 401 N CB -1.599 36.939 38.487 0.085 0.000 0.919 401 N HN 0.821 nan 8.380 nan 0.000 0.548 402 Q N -0.310 119.343 119.800 -0.245 0.000 2.345 402 Q HA 0.469 4.810 4.340 0.003 0.000 0.275 402 Q C -1.152 174.804 176.000 -0.073 0.000 1.063 402 Q CA -0.655 55.128 55.803 -0.034 0.000 0.819 402 Q CB 1.112 29.834 28.738 -0.026 0.000 1.356 402 Q HN 0.342 nan 8.270 nan 0.000 0.418 403 W N 0.923 122.299 121.300 0.126 0.000 2.390 403 W HA 0.520 5.181 4.660 0.002 0.000 0.312 403 W C -0.129 176.415 176.519 0.041 0.000 1.123 403 W CA -0.166 57.245 57.345 0.110 0.000 1.202 403 W CB 1.736 31.271 29.460 0.125 0.000 1.251 403 W HN 0.339 nan 8.180 nan 0.000 0.511 404 S N 3.895 119.749 115.700 0.258 0.000 2.502 404 S HA 0.520 4.991 4.470 0.003 0.000 0.304 404 S C -2.496 172.212 174.600 0.179 0.000 1.097 404 S CA -1.318 56.977 58.200 0.159 0.000 1.045 404 S CB 1.703 64.946 63.200 0.072 0.000 1.019 404 S HN 0.095 nan 8.310 nan 0.000 0.481 405 P HA 0.436 nan 4.420 nan 0.000 0.274 405 P C -0.836 176.549 177.300 0.140 0.000 1.231 405 P CA -0.341 62.837 63.100 0.130 0.000 0.790 405 P CB 0.493 32.248 31.700 0.091 0.000 0.951 406 C N 0.888 120.281 119.300 0.155 0.000 3.028 406 C HA 0.784 5.246 4.460 0.003 0.000 0.338 406 C C 0.403 175.513 174.990 0.201 0.000 1.366 406 C CA -0.533 58.600 59.018 0.192 0.000 1.610 406 C CB 1.353 29.211 27.740 0.197 0.000 2.063 406 C HN 0.606 nan 8.230 nan 0.000 0.463 407 A N 1.368 124.361 122.820 0.289 0.000 2.540 407 A HA 0.441 4.763 4.320 0.003 0.000 0.239 407 A C 0.339 178.141 177.584 0.363 0.000 1.061 407 A CA 0.522 52.755 52.037 0.327 0.000 0.758 407 A CB -0.067 19.195 19.000 0.437 0.000 0.991 407 A HN 0.814 nan 8.150 nan 0.000 0.502 408 S N 1.862 117.660 115.700 0.163 0.000 2.610 408 S HA 0.466 4.938 4.470 0.003 0.000 0.273 408 S C 0.478 174.882 174.600 -0.326 0.000 1.274 408 S CA -0.441 57.731 58.200 -0.047 0.000 1.023 408 S CB 0.679 63.835 63.200 -0.073 0.000 0.962 408 S HN 0.666 nan 8.310 nan 0.000 0.523 409 M N 1.890 121.056 119.600 -0.723 0.000 2.232 409 M HA 0.079 4.561 4.480 0.003 0.000 0.321 409 M C 1.651 177.667 176.300 -0.474 0.000 1.101 409 M CA -0.194 54.501 55.300 -1.008 0.000 1.181 409 M CB 0.320 32.286 32.600 -1.057 0.000 1.432 409 M HN 0.842 nan 8.290 nan 0.000 0.457 410 S N 0.044 115.526 115.700 -0.363 0.000 2.500 410 S HA 0.069 4.541 4.470 0.003 0.000 0.239 410 S C 0.402 174.875 174.600 -0.210 0.000 0.989 410 S CA 0.111 58.190 58.200 -0.203 0.000 0.951 410 S CB -0.214 62.909 63.200 -0.128 0.000 0.759 410 S HN 0.591 nan 8.310 nan 0.000 0.523 411 V N 0.841 120.578 119.914 -0.294 0.000 3.120 411 V HA 0.506 4.628 4.120 0.003 0.000 0.303 411 V C -2.977 172.930 176.094 -0.311 0.000 1.238 411 V CA -2.281 59.851 62.300 -0.279 0.000 1.008 411 V CB 2.329 33.966 31.823 -0.310 0.000 1.064 411 V HN 0.005 nan 8.190 nan 0.000 0.434 412 P HA 0.476 nan 4.420 nan 0.000 0.275 412 P C -1.474 175.777 177.300 -0.082 0.000 1.228 412 P CA -0.169 62.758 63.100 -0.290 0.000 0.786 412 P CB 0.342 31.741 31.700 -0.502 0.000 0.927 413 R N 1.808 122.271 120.500 -0.061 0.000 2.545 413 R HA 0.318 4.659 4.340 0.003 0.000 0.289 413 R C -0.589 175.723 176.300 0.020 0.000 1.327 413 R CA -0.633 55.495 56.100 0.048 0.000 1.040 413 R CB 0.696 30.996 30.300 -0.000 0.000 1.176 413 R HN 0.377 nan 8.270 nan 0.000 0.518 414 N N 1.413 120.124 118.700 0.018 0.000 2.518 414 N HA 0.160 4.902 4.740 0.003 0.000 0.283 414 N C -0.257 175.262 175.510 0.015 0.000 1.119 414 N CA -0.196 52.852 53.050 -0.002 0.000 0.983 414 N CB 0.629 39.101 38.487 -0.025 0.000 1.139 414 N HN 0.454 nan 8.380 nan 0.000 0.465 415 R N 0.529 121.042 120.500 0.021 0.000 3.267 415 R HA -0.186 4.156 4.340 0.003 0.000 0.254 415 R C -0.198 176.143 176.300 0.068 0.000 0.993 415 R CA 0.262 56.387 56.100 0.043 0.000 0.670 415 R CB -1.935 28.388 30.300 0.038 0.000 1.125 415 R HN 0.641 nan 8.270 nan 0.000 0.434 416 I N -0.210 120.402 120.570 0.069 0.000 2.886 416 I HA 0.413 4.585 4.170 0.003 0.000 0.299 416 I C 0.838 177.019 176.117 0.106 0.000 1.044 416 I CA 0.165 61.515 61.300 0.084 0.000 1.310 416 I CB 1.018 39.057 38.000 0.066 0.000 1.441 416 I HN 0.269 nan 8.210 nan 0.000 0.578 417 G N 4.636 113.508 108.800 0.120 0.000 2.513 417 G HA2 0.612 4.573 3.960 0.003 0.000 0.317 417 G HA3 0.612 4.573 3.960 0.003 0.000 0.317 417 G C -1.684 173.318 174.900 0.169 0.000 1.277 417 G CA -0.326 44.861 45.100 0.145 0.000 0.955 417 G HN 0.490 nan 8.290 nan 0.000 0.484 418 V N 0.468 120.493 119.914 0.185 0.000 2.841 418 V HA 0.940 5.062 4.120 0.003 0.000 0.310 418 V C 0.389 176.612 176.094 0.214 0.000 1.090 418 V CA -0.182 62.245 62.300 0.212 0.000 0.930 418 V CB 2.115 34.060 31.823 0.203 0.000 1.014 418 V HN 1.197 nan 8.190 nan 0.000 0.425 419 G N 1.901 110.846 108.800 0.242 0.000 2.690 419 G HA2 0.709 4.670 3.960 0.003 0.000 0.293 419 G HA3 0.709 4.670 3.960 0.003 0.000 0.293 419 G C -1.958 173.094 174.900 0.252 0.000 1.399 419 G CA -0.579 44.651 45.100 0.217 0.000 0.890 419 G HN 0.582 nan 8.290 nan 0.000 0.485 420 V N 1.015 121.050 119.914 0.202 0.000 2.656 420 V HA 0.616 4.738 4.120 0.003 0.000 0.307 420 V C -0.486 175.716 176.094 0.180 0.000 1.051 420 V CA -0.568 61.853 62.300 0.203 0.000 0.893 420 V CB 1.631 33.530 31.823 0.127 0.000 0.999 420 V HN 0.638 nan 8.190 nan 0.000 0.426 421 I N 3.021 123.736 120.570 0.241 0.000 2.512 421 I HA 0.408 4.580 4.170 0.003 0.000 0.287 421 I C -0.181 176.038 176.117 0.171 0.000 1.069 421 I CA -0.443 60.973 61.300 0.193 0.000 1.056 421 I CB 1.819 39.943 38.000 0.206 0.000 1.229 421 I HN 0.705 nan 8.210 nan 0.000 0.429 422 D N 5.214 125.649 120.400 0.059 0.000 2.708 422 D HA -0.186 4.456 4.640 0.003 0.000 0.236 422 D C 1.085 177.173 176.300 -0.354 0.000 1.146 422 D CA 1.735 55.710 54.000 -0.042 0.000 0.662 422 D CB -0.701 40.159 40.800 0.099 0.000 1.059 422 D HN 1.163 nan 8.370 nan 0.000 0.428 423 G N -0.249 108.401 108.800 -0.250 0.000 2.153 423 G HA2 -0.323 3.638 3.960 0.003 0.000 0.252 423 G HA3 -0.323 3.638 3.960 0.003 0.000 0.252 423 G C 0.067 174.688 174.900 -0.465 0.000 0.994 423 G CA 0.632 45.531 45.100 -0.334 0.000 0.698 423 G HN 0.756 nan 8.290 nan 0.000 0.521 424 H N -0.993 118.071 119.070 -0.010 0.000 2.495 424 H HA 0.649 5.208 4.556 0.005 0.000 0.348 424 H C 0.361 175.658 175.328 -0.053 0.000 1.113 424 H CA -0.985 55.007 56.048 -0.093 0.000 1.195 424 H CB 1.499 31.210 29.762 -0.085 0.000 1.521 424 H HN 0.219 nan 8.280 nan 0.000 0.509 425 I N 3.220 123.751 120.570 -0.065 0.000 2.353 425 I HA 0.150 4.322 4.170 0.003 0.000 0.293 425 I C -0.760 175.324 176.117 -0.054 0.000 0.992 425 I CA -0.458 60.828 61.300 -0.023 0.000 1.268 425 I CB 0.644 38.568 38.000 -0.127 0.000 1.387 425 I HN 0.486 nan 8.210 nan 0.000 0.478 426 Y N 4.540 124.932 120.300 0.154 0.000 2.334 426 Y HA 0.563 5.115 4.550 0.002 0.000 0.336 426 Y C 0.386 176.430 175.900 0.240 0.000 0.960 426 Y CA -0.730 57.488 58.100 0.196 0.000 1.164 426 Y CB 1.775 40.302 38.460 0.113 0.000 1.155 426 Y HN 0.606 nan 8.280 nan 0.000 0.478 427 A N 4.082 127.143 122.820 0.403 0.000 2.260 427 A HA 0.694 5.016 4.320 0.003 0.000 0.308 427 A C -0.950 176.742 177.584 0.180 0.000 1.254 427 A CA -0.536 51.647 52.037 0.244 0.000 0.874 427 A CB 0.193 19.237 19.000 0.074 0.000 1.153 427 A HN 0.529 nan 8.150 nan 0.000 0.527 428 V N 3.182 123.193 119.914 0.161 0.000 2.495 428 V HA 0.678 4.799 4.120 0.003 0.000 0.298 428 V C 1.239 177.381 176.094 0.080 0.000 1.031 428 V CA 0.495 62.870 62.300 0.125 0.000 0.871 428 V CB 0.703 32.623 31.823 0.161 0.000 0.988 428 V HN 1.773 nan 8.190 nan 0.000 0.432 429 G N 3.720 112.550 108.800 0.049 0.000 2.632 429 G HA2 0.221 4.182 3.960 0.003 0.000 0.322 429 G HA3 0.221 4.182 3.960 0.003 0.000 0.322 429 G C 0.704 175.707 174.900 0.170 0.000 1.326 429 G CA 0.202 45.360 45.100 0.097 0.000 0.986 429 G HN 2.543 nan 8.290 nan 0.000 0.541 430 G N -2.841 106.048 108.800 0.149 0.000 2.592 430 G HA2 0.490 4.452 3.960 0.003 0.000 0.684 430 G HA3 0.490 4.452 3.960 0.003 0.000 0.684 430 G C -0.057 174.864 174.900 0.034 0.000 1.291 430 G CA 0.795 45.974 45.100 0.131 0.000 0.891 430 G HN 2.797 nan 8.290 nan 0.000 0.544 431 S N -1.227 114.439 115.700 -0.057 0.000 2.599 431 S HA 0.810 5.282 4.470 0.003 0.000 0.294 431 S C -0.733 173.773 174.600 -0.157 0.000 1.094 431 S CA 0.021 58.048 58.200 -0.290 0.000 0.931 431 S CB 2.186 65.213 63.200 -0.289 0.000 1.093 431 S HN 1.675 nan 8.310 nan 0.000 0.488 432 H N 0.205 119.046 119.070 -0.382 0.000 3.108 432 H HA 0.500 5.058 4.556 0.002 0.000 0.329 432 H C 0.799 176.021 175.328 -0.177 0.000 0.978 432 H CA -0.097 55.852 56.048 -0.166 0.000 1.413 432 H CB 0.437 30.194 29.762 -0.010 0.000 1.670 432 H HN 1.336 nan 8.280 nan 0.000 0.512 433 G N 2.158 110.925 108.800 -0.055 0.000 2.556 433 G HA2 -0.413 3.549 3.960 0.003 0.000 0.283 433 G HA3 -0.413 3.549 3.960 0.003 0.000 0.283 433 G C 1.139 175.921 174.900 -0.197 0.000 1.177 433 G CA 0.424 45.416 45.100 -0.180 0.000 0.978 433 G HN 1.078 nan 8.290 nan 0.000 0.554 434 C N -0.052 119.129 119.300 -0.198 0.000 2.693 434 C HA 0.796 5.258 4.460 0.003 0.000 0.286 434 C C 1.114 175.980 174.990 -0.207 0.000 1.277 434 C CA -0.793 58.131 59.018 -0.157 0.000 1.705 434 C CB -1.558 26.147 27.740 -0.059 0.000 1.879 434 C HN 0.510 nan 8.230 nan 0.000 0.607 435 I N 2.060 122.449 120.570 -0.300 0.000 2.359 435 I HA 0.312 4.484 4.170 0.003 0.000 0.294 435 I C -0.594 175.237 176.117 -0.477 0.000 0.987 435 I CA -0.313 60.836 61.300 -0.253 0.000 1.225 435 I CB 0.971 38.862 38.000 -0.182 0.000 1.366 435 I HN 0.306 nan 8.210 nan 0.000 0.466 436 H N 4.963 123.903 119.070 -0.216 0.000 2.519 436 H HA 0.360 4.918 4.556 0.003 0.000 0.316 436 H C -0.327 174.888 175.328 -0.188 0.000 1.065 436 H CA -0.582 55.333 56.048 -0.222 0.000 1.264 436 H CB 0.388 30.064 29.762 -0.143 0.000 1.413 436 H HN 0.373 nan 8.280 nan 0.000 0.465 437 H N 0.934 120.035 119.070 0.052 0.000 2.690 437 H HA 0.105 4.663 4.556 0.004 0.000 0.365 437 H C 0.690 176.006 175.328 -0.021 0.000 1.142 437 H CA 0.306 56.360 56.048 0.010 0.000 1.417 437 H CB 1.268 31.026 29.762 -0.007 0.000 1.446 437 H HN 0.786 nan 8.280 nan 0.000 0.599 438 S N -0.614 115.145 115.700 0.099 0.000 2.679 438 S HA 0.061 4.533 4.470 0.003 0.000 0.258 438 S C 0.661 175.222 174.600 -0.065 0.000 1.068 438 S CA -0.122 58.056 58.200 -0.036 0.000 1.115 438 S CB 0.057 63.227 63.200 -0.050 0.000 1.078 438 S HN 0.576 nan 8.310 nan 0.000 0.603 439 S N 1.252 116.948 115.700 -0.007 0.000 2.608 439 S HA 0.689 5.161 4.470 0.003 0.000 0.261 439 S C -0.149 174.438 174.600 -0.022 0.000 1.314 439 S CA -0.404 57.780 58.200 -0.027 0.000 0.992 439 S CB 0.958 64.117 63.200 -0.069 0.000 0.935 439 S HN 0.456 nan 8.310 nan 0.000 0.564 440 V N 0.993 120.926 119.914 0.030 0.000 3.012 440 V HA 0.552 4.674 4.120 0.003 0.000 0.307 440 V C -0.851 175.312 176.094 0.115 0.000 1.166 440 V CA -0.811 61.546 62.300 0.096 0.000 0.974 440 V CB 2.012 33.952 31.823 0.194 0.000 1.040 440 V HN 1.043 nan 8.190 nan 0.000 0.428 441 E N 2.153 122.448 120.200 0.157 0.000 2.343 441 E HA 0.663 5.015 4.350 0.003 0.000 0.270 441 E C -1.099 175.682 176.600 0.302 0.000 0.895 441 E CA -1.047 55.498 56.400 0.240 0.000 0.767 441 E CB 3.343 33.158 29.700 0.192 0.000 1.248 441 E HN 0.577 nan 8.360 nan 0.000 0.440 442 R N 2.102 122.700 120.500 0.163 0.000 2.480 442 R HA 0.288 4.629 4.340 0.003 0.000 0.306 442 R C -1.780 174.344 176.300 -0.294 0.000 0.958 442 R CA -0.616 55.308 56.100 -0.294 0.000 0.861 442 R CB 1.010 30.973 30.300 -0.562 0.000 1.171 442 R HN 0.634 nan 8.270 nan 0.000 0.445 443 Y N 2.908 122.689 120.300 -0.865 0.000 2.330 443 Y HA 0.285 4.837 4.550 0.003 0.000 0.336 443 Y C -0.937 174.598 175.900 -0.608 0.000 1.036 443 Y CA -0.529 56.842 58.100 -1.215 0.000 1.125 443 Y CB 1.532 38.729 38.460 -2.103 0.000 1.194 443 Y HN 0.594 nan 8.280 nan 0.000 0.469 444 E N 8.583 128.149 120.200 -1.057 0.000 2.063 444 E HA 0.196 4.548 4.350 0.003 0.000 0.265 444 E C -2.212 173.773 176.600 -1.026 0.000 0.919 444 E CA -1.901 54.086 56.400 -0.688 0.000 0.756 444 E CB 1.347 30.829 29.700 -0.363 0.000 1.120 444 E HN 0.575 nan 8.360 nan 0.000 0.414 445 P HA -0.251 nan 4.420 nan 0.000 0.213 445 P C 1.092 178.253 177.300 -0.232 0.000 1.176 445 P CA 1.202 64.048 63.100 -0.423 0.000 0.919 445 P CB 0.317 31.949 31.700 -0.113 0.000 0.791 446 E N -0.502 119.604 120.200 -0.156 0.000 2.118 446 E HA -0.191 4.161 4.350 0.003 0.000 0.195 446 E C 1.980 178.522 176.600 -0.095 0.000 0.992 446 E CA 1.330 57.677 56.400 -0.088 0.000 0.804 446 E CB -0.505 29.158 29.700 -0.061 0.000 0.741 446 E HN 0.350 nan 8.360 nan 0.000 0.458 447 R N 0.372 120.781 120.500 -0.151 0.000 2.280 447 R HA -0.004 4.338 4.340 0.003 0.000 0.195 447 R C -0.009 176.205 176.300 -0.145 0.000 0.935 447 R CA 0.433 56.462 56.100 -0.119 0.000 1.033 447 R CB 0.161 30.400 30.300 -0.102 0.000 0.964 447 R HN -0.021 nan 8.270 nan 0.000 0.489 448 D N 1.802 122.043 120.400 -0.265 0.000 2.812 448 D HA -0.181 4.461 4.640 0.003 0.000 0.237 448 D C -1.222 174.991 176.300 -0.145 0.000 1.162 448 D CA 1.009 54.888 54.000 -0.202 0.000 0.740 448 D CB -0.775 40.043 40.800 0.029 0.000 1.000 448 D HN 0.386 nan 8.370 nan 0.000 0.416 449 E N -0.279 119.693 120.200 -0.380 0.000 2.383 449 E HA 0.564 4.916 4.350 0.003 0.000 0.275 449 E C -0.690 175.693 176.600 -0.362 0.000 0.918 449 E CA -0.900 55.353 56.400 -0.246 0.000 0.764 449 E CB 1.033 30.591 29.700 -0.237 0.000 1.252 449 E HN 0.174 nan 8.360 nan 0.000 0.449 450 W N 0.852 122.003 121.300 -0.248 0.000 2.639 450 W HA 0.449 5.109 4.660 -0.000 0.000 0.347 450 W C -0.144 176.071 176.519 -0.507 0.000 1.067 450 W CA -0.215 57.017 57.345 -0.187 0.000 1.218 450 W CB 1.383 30.812 29.460 -0.052 0.000 1.393 450 W HN 0.349 nan 8.180 nan 0.000 0.557 451 H N 2.060 121.284 119.070 0.258 0.000 3.029 451 H HA 0.312 4.872 4.556 0.006 0.000 0.358 451 H C -0.830 174.574 175.328 0.126 0.000 1.129 451 H CA -0.881 55.245 56.048 0.130 0.000 1.230 451 H CB 1.370 31.156 29.762 0.041 0.000 1.827 451 H HN 0.157 nan 8.280 nan 0.000 0.530 452 L N 2.813 124.170 121.223 0.223 0.000 2.426 452 L HA 0.269 4.611 4.340 0.003 0.000 0.271 452 L C 0.916 177.881 176.870 0.159 0.000 1.169 452 L CA -0.386 54.546 54.840 0.154 0.000 0.836 452 L CB 0.634 42.754 42.059 0.103 0.000 1.112 452 L HN 0.343 nan 8.230 nan 0.000 0.465 453 V N 0.231 120.244 119.914 0.166 0.000 3.240 453 V HA 0.768 4.890 4.120 0.003 0.000 0.306 453 V C 0.294 176.526 176.094 0.231 0.000 1.227 453 V CA -1.112 61.310 62.300 0.203 0.000 1.047 453 V CB 1.317 33.277 31.823 0.227 0.000 1.203 453 V HN 0.794 nan 8.190 nan 0.000 0.471 454 A N 2.240 125.258 122.820 0.329 0.000 2.520 454 A HA 0.516 4.838 4.320 0.003 0.000 0.245 454 A C -1.880 175.960 177.584 0.428 0.000 1.072 454 A CA -0.682 51.581 52.037 0.378 0.000 0.761 454 A CB -0.871 18.420 19.000 0.485 0.000 1.004 454 A HN 0.812 nan 8.150 nan 0.000 0.499 455 P HA 0.176 nan 4.420 nan 0.000 0.274 455 P C -0.022 177.145 177.300 -0.221 0.000 1.231 455 P CA -0.175 62.952 63.100 0.045 0.000 0.790 455 P CB 0.595 32.307 31.700 0.020 0.000 0.951 456 M N 1.493 120.692 119.600 -0.668 0.000 2.184 456 M HA 0.024 4.506 4.480 0.003 0.000 0.296 456 M C 1.669 177.703 176.300 -0.443 0.000 1.165 456 M CA 0.365 54.967 55.300 -1.163 0.000 1.175 456 M CB -0.150 31.842 32.600 -1.013 0.000 1.392 456 M HN 0.265 nan 8.290 nan 0.000 0.457 457 L N -0.240 120.807 121.223 -0.293 0.000 2.478 457 L HA 0.038 4.379 4.340 0.003 0.000 0.223 457 L C 0.375 177.184 176.870 -0.101 0.000 1.140 457 L CA 0.560 55.349 54.840 -0.086 0.000 0.842 457 L CB -0.499 41.569 42.059 0.016 0.000 0.953 457 L HN 0.716 nan 8.230 nan 0.000 0.452 458 T N -0.925 113.530 114.554 -0.165 0.000 2.903 458 T HA 0.406 4.758 4.350 0.003 0.000 0.299 458 T C -0.310 174.306 174.700 -0.139 0.000 1.093 458 T CA -0.746 61.277 62.100 -0.129 0.000 1.002 458 T CB 2.168 70.972 68.868 -0.107 0.000 1.127 458 T HN -0.016 nan 8.240 nan 0.000 0.488 459 R N 1.628 122.064 120.500 -0.107 0.000 2.298 459 R HA 0.583 4.925 4.340 0.003 0.000 0.310 459 R C -0.164 176.094 176.300 -0.069 0.000 1.068 459 R CA -0.336 55.720 56.100 -0.073 0.000 0.957 459 R CB 0.684 30.944 30.300 -0.067 0.000 1.003 459 R HN 0.414 nan 8.270 nan 0.000 0.454 460 R N 3.232 123.720 120.500 -0.020 0.000 2.604 460 R HA 0.503 4.845 4.340 0.003 0.000 0.281 460 R C -0.668 175.684 176.300 0.086 0.000 1.020 460 R CA -0.738 55.373 56.100 0.018 0.000 0.899 460 R CB 1.914 32.209 30.300 -0.009 0.000 1.205 460 R HN 0.617 nan 8.270 nan 0.000 0.450 461 I N -2.286 118.374 120.570 0.150 0.000 2.934 461 I HA 0.752 4.924 4.170 0.003 0.000 0.306 461 I C 0.641 176.860 176.117 0.171 0.000 1.110 461 I CA -0.483 60.916 61.300 0.164 0.000 1.019 461 I CB 2.476 40.603 38.000 0.211 0.000 1.227 461 I HN 0.692 nan 8.210 nan 0.000 0.434 462 G N 2.979 111.856 108.800 0.130 0.000 2.203 462 G HA2 -0.212 3.750 3.960 0.003 0.000 0.263 462 G HA3 -0.212 3.750 3.960 0.003 0.000 0.263 462 G C -0.022 174.950 174.900 0.120 0.000 1.012 462 G CA 0.406 45.576 45.100 0.117 0.000 0.749 462 G HN 1.062 nan 8.290 nan 0.000 0.512 463 V N 0.354 120.338 119.914 0.116 0.000 2.607 463 V HA 0.764 4.886 4.120 0.003 0.000 0.289 463 V C 0.993 177.162 176.094 0.126 0.000 1.053 463 V CA 0.396 62.762 62.300 0.111 0.000 0.996 463 V CB 1.466 33.345 31.823 0.093 0.000 0.995 463 V HN 1.023 nan 8.190 nan 0.000 0.476 464 G N 5.164 114.045 108.800 0.136 0.000 2.332 464 G HA2 0.576 4.538 3.960 0.003 0.000 0.310 464 G HA3 0.576 4.538 3.960 0.003 0.000 0.310 464 G C -1.166 173.844 174.900 0.184 0.000 1.123 464 G CA -0.370 44.825 45.100 0.159 0.000 0.873 464 G HN 0.862 nan 8.290 nan 0.000 0.460 465 V N 1.016 121.046 119.914 0.193 0.000 2.588 465 V HA 0.845 4.966 4.120 0.003 0.000 0.304 465 V C 0.115 176.340 176.094 0.218 0.000 1.042 465 V CA -0.465 61.965 62.300 0.217 0.000 0.877 465 V CB 1.430 33.379 31.823 0.210 0.000 0.996 465 V HN 1.221 nan 8.190 nan 0.000 0.425 466 A N 3.943 126.910 122.820 0.244 0.000 2.556 466 A HA 0.943 5.265 4.320 0.003 0.000 0.294 466 A C -1.527 176.209 177.584 0.253 0.000 1.091 466 A CA -0.593 51.580 52.037 0.228 0.000 0.704 466 A CB 2.218 21.347 19.000 0.214 0.000 1.300 466 A HN 0.655 nan 8.150 nan 0.000 0.406 467 V N 1.279 121.315 119.914 0.204 0.000 2.540 467 V HA 0.707 4.829 4.120 0.003 0.000 0.302 467 V C -1.050 175.152 176.094 0.180 0.000 1.035 467 V CA -0.445 61.962 62.300 0.178 0.000 0.873 467 V CB 1.330 33.219 31.823 0.111 0.000 0.992 467 V HN 0.897 nan 8.190 nan 0.000 0.428 468 L N 4.624 125.976 121.223 0.214 0.000 2.464 468 L HA 0.620 4.962 4.340 0.003 0.000 0.266 468 L C 0.009 176.968 176.870 0.149 0.000 0.965 468 L CA -0.113 54.833 54.840 0.176 0.000 0.833 468 L CB 1.630 43.793 42.059 0.174 0.000 1.296 468 L HN 0.733 nan 8.230 nan 0.000 0.405 469 N N 3.712 122.471 118.700 0.098 0.000 2.714 469 N HA -0.252 4.490 4.740 0.003 0.000 0.252 469 N C -0.294 175.241 175.510 0.043 0.000 1.014 469 N CA 1.418 54.510 53.050 0.070 0.000 0.735 469 N CB -0.705 37.828 38.487 0.077 0.000 0.924 469 N HN 0.766 nan 8.380 nan 0.000 0.540 470 R N -2.138 118.382 120.500 0.034 0.000 3.405 470 R HA -0.201 4.141 4.340 0.003 0.000 0.258 470 R C -0.670 175.582 176.300 -0.081 0.000 1.030 470 R CA 1.230 57.330 56.100 -0.000 0.000 0.691 470 R CB -1.783 28.524 30.300 0.012 0.000 1.093 470 R HN 0.430 nan 8.270 nan 0.000 0.448 471 L N 0.495 121.649 121.223 -0.116 0.000 2.408 471 L HA 0.508 4.850 4.340 0.003 0.000 0.268 471 L C -0.564 176.082 176.870 -0.373 0.000 0.986 471 L CA -1.279 53.350 54.840 -0.351 0.000 0.820 471 L CB 1.863 43.663 42.059 -0.433 0.000 1.303 471 L HN -0.073 nan 8.230 nan 0.000 0.411 472 L N 2.737 123.647 121.223 -0.522 0.000 2.289 472 L HA 0.490 4.832 4.340 0.003 0.000 0.285 472 L C -1.319 175.276 176.870 -0.457 0.000 1.049 472 L CA 0.133 54.763 54.840 -0.350 0.000 0.804 472 L CB 0.884 42.737 42.059 -0.343 0.000 1.195 472 L HN 0.256 nan 8.230 nan 0.000 0.428 473 Y N 3.654 123.982 120.300 0.047 0.000 2.364 473 Y HA 0.718 5.271 4.550 0.004 0.000 0.340 473 Y C 0.132 176.164 175.900 0.219 0.000 0.975 473 Y CA -0.731 57.445 58.100 0.127 0.000 1.089 473 Y CB 2.004 40.508 38.460 0.073 0.000 1.192 473 Y HN 0.699 nan 8.280 nan 0.000 0.454 474 A N 3.603 126.674 122.820 0.419 0.000 2.267 474 A HA 0.756 5.078 4.320 0.003 0.000 0.315 474 A C -1.252 176.466 177.584 0.223 0.000 1.297 474 A CA -0.596 51.611 52.037 0.282 0.000 0.865 474 A CB 0.222 19.324 19.000 0.169 0.000 1.165 474 A HN 0.521 nan 8.150 nan 0.000 0.513 475 V N 2.549 122.580 119.914 0.195 0.000 2.581 475 V HA 0.772 4.894 4.120 0.003 0.000 0.303 475 V C 1.193 177.338 176.094 0.084 0.000 1.041 475 V CA 0.488 62.879 62.300 0.152 0.000 0.907 475 V CB 0.890 32.836 31.823 0.205 0.000 0.994 475 V HN 1.880 nan 8.190 nan 0.000 0.442 476 G N 2.942 111.758 108.800 0.026 0.000 2.574 476 G HA2 0.273 4.234 3.960 0.003 0.000 0.295 476 G HA3 0.273 4.234 3.960 0.003 0.000 0.295 476 G C 0.631 175.562 174.900 0.053 0.000 1.300 476 G CA 0.116 45.225 45.100 0.016 0.000 0.944 476 G HN 2.516 nan 8.290 nan 0.000 0.551 477 G N -2.843 106.008 108.800 0.085 0.000 2.384 477 G HA2 0.517 4.479 3.960 0.003 0.000 0.204 477 G HA3 0.517 4.479 3.960 0.003 0.000 0.204 477 G C -0.737 174.292 174.900 0.215 0.000 1.237 477 G CA 0.227 45.407 45.100 0.133 0.000 1.060 477 G HN 2.266 nan 8.290 nan 0.000 0.514 478 F N 1.592 121.556 119.950 0.023 0.000 2.573 478 F HA 0.575 5.104 4.527 0.003 0.000 0.316 478 F C 0.196 175.962 175.800 -0.056 0.000 1.148 478 F CA -0.496 57.501 58.000 -0.004 0.000 0.940 478 F CB 1.892 40.917 39.000 0.041 0.000 1.214 478 F HN 0.563 nan 8.300 nan 0.000 0.448 479 D N 2.371 122.370 120.400 -0.668 0.000 2.358 479 D HA 0.339 4.981 4.640 0.003 0.000 0.224 479 D C 1.478 177.105 176.300 -1.122 0.000 1.123 479 D CA 0.592 54.205 54.000 -0.644 0.000 0.833 479 D CB 0.392 40.962 40.800 -0.382 0.000 0.946 479 D HN 0.951 nan 8.370 nan 0.000 0.505 480 G N -0.528 107.021 108.800 -2.084 0.000 2.345 480 G HA2 -0.347 3.615 3.960 0.003 0.000 0.218 480 G HA3 -0.347 3.615 3.960 0.003 0.000 0.218 480 G C 1.259 175.517 174.900 -1.070 0.000 1.058 480 G CA 0.465 44.498 45.100 -1.779 0.000 0.632 480 G HN 0.394 nan 8.290 nan 0.000 0.508 481 T N 0.834 114.870 114.554 -0.863 0.000 3.044 481 T HA 0.265 4.617 4.350 0.003 0.000 0.237 481 T C 0.719 175.339 174.700 -0.133 0.000 1.001 481 T CA 0.914 62.816 62.100 -0.331 0.000 1.160 481 T CB 0.141 68.875 68.868 -0.223 0.000 0.889 481 T HN 0.418 nan 8.240 nan 0.000 0.442 482 N N 1.407 119.974 118.700 -0.222 0.000 2.292 482 N HA 0.530 5.271 4.740 0.003 0.000 0.303 482 N C -0.959 174.653 175.510 0.170 0.000 1.140 482 N CA -0.651 52.424 53.050 0.041 0.000 0.788 482 N CB 1.992 40.466 38.487 -0.020 0.000 1.361 482 N HN -0.001 nan 8.380 nan 0.000 0.489 483 R N 0.496 121.168 120.500 0.285 0.000 2.490 483 R HA 0.415 4.756 4.340 0.003 0.000 0.280 483 R C -0.096 176.261 176.300 0.094 0.000 1.077 483 R CA -0.091 56.170 56.100 0.269 0.000 1.065 483 R CB 0.464 30.845 30.300 0.135 0.000 1.003 483 R HN 0.408 nan 8.270 nan 0.000 0.470 484 L N 2.388 123.652 121.223 0.069 0.000 2.352 484 L HA 0.409 4.751 4.340 0.003 0.000 0.269 484 L C 0.959 177.809 176.870 -0.034 0.000 1.034 484 L CA -0.614 54.228 54.840 0.002 0.000 0.806 484 L CB 1.286 43.342 42.059 -0.006 0.000 1.244 484 L HN 0.802 nan 8.230 nan 0.000 0.447 485 N N -1.214 117.445 118.700 -0.068 0.000 2.168 485 N HA -0.021 4.721 4.740 0.003 0.000 0.216 485 N C 0.181 175.601 175.510 -0.149 0.000 1.259 485 N CA -0.144 52.825 53.050 -0.135 0.000 0.902 485 N CB 0.250 38.657 38.487 -0.133 0.000 1.079 485 N HN 0.578 nan 8.380 nan 0.000 0.507 486 S N 0.430 116.085 115.700 -0.075 0.000 2.614 486 S HA 0.777 5.248 4.470 0.003 0.000 0.265 486 S C 0.132 174.729 174.600 -0.006 0.000 1.303 486 S CA -0.185 57.994 58.200 -0.035 0.000 1.000 486 S CB 1.613 64.807 63.200 -0.011 0.000 0.935 486 S HN 0.568 nan 8.310 nan 0.000 0.551 487 A N 0.795 123.647 122.820 0.053 0.000 2.612 487 A HA 0.759 5.081 4.320 0.003 0.000 0.293 487 A C -0.847 176.834 177.584 0.162 0.000 1.075 487 A CA -0.931 51.176 52.037 0.117 0.000 0.680 487 A CB 1.297 20.404 19.000 0.178 0.000 1.279 487 A HN 1.023 nan 8.150 nan 0.000 0.411 488 E N -0.690 119.651 120.200 0.236 0.000 2.456 488 E HA 0.687 5.039 4.350 0.003 0.000 0.276 488 E C -1.282 175.557 176.600 0.398 0.000 0.981 488 E CA -0.844 55.747 56.400 0.318 0.000 0.814 488 E CB 1.827 31.726 29.700 0.333 0.000 1.382 488 E HN 0.912 nan 8.360 nan 0.000 0.459 489 C N 1.118 120.588 119.300 0.283 0.000 2.547 489 C HA 0.578 5.039 4.460 0.003 0.000 0.313 489 C C -1.511 173.162 174.990 -0.529 0.000 1.191 489 C CA -0.454 58.413 59.018 -0.253 0.000 1.474 489 C CB 0.452 27.901 27.740 -0.486 0.000 2.081 489 C HN 0.750 nan 8.230 nan 0.000 0.476 490 Y N 4.691 124.224 120.300 -1.278 0.000 2.328 490 Y HA 0.596 5.147 4.550 0.001 0.000 0.337 490 Y C -1.215 174.025 175.900 -1.099 0.000 1.008 490 Y CA -0.478 56.705 58.100 -1.528 0.000 1.129 490 Y CB 0.546 37.717 38.460 -2.149 0.000 1.185 490 Y HN 0.724 nan 8.280 nan 0.000 0.476 491 Y N 9.068 128.740 120.300 -1.045 0.000 2.593 491 Y HA 0.310 4.861 4.550 0.002 0.000 0.331 491 Y C -1.706 173.634 175.900 -0.934 0.000 0.986 491 Y CA -2.362 55.289 58.100 -0.748 0.000 1.262 491 Y CB 0.909 39.105 38.460 -0.439 0.000 1.098 491 Y HN 0.610 nan 8.280 nan 0.000 0.506 492 P HA -0.317 nan 4.420 nan 0.000 0.216 492 P C 1.468 178.628 177.300 -0.234 0.000 1.167 492 P CA 2.210 65.037 63.100 -0.455 0.000 0.914 492 P CB 0.305 31.924 31.700 -0.135 0.000 0.793 493 E N -0.420 119.694 120.200 -0.143 0.000 2.333 493 E HA -0.222 4.129 4.350 0.003 0.000 0.200 493 E C 1.355 177.900 176.600 -0.092 0.000 1.010 493 E CA 1.287 57.637 56.400 -0.084 0.000 0.841 493 E CB -0.606 29.059 29.700 -0.057 0.000 0.757 493 E HN 0.325 nan 8.360 nan 0.000 0.508 494 R N 0.347 120.762 120.500 -0.141 0.000 2.446 494 R HA 0.119 4.461 4.340 0.003 0.000 0.254 494 R C 0.291 176.526 176.300 -0.109 0.000 0.918 494 R CA 0.252 56.286 56.100 -0.111 0.000 1.069 494 R CB -0.315 29.914 30.300 -0.119 0.000 1.194 494 R HN 0.278 nan 8.270 nan 0.000 0.534 495 N N 2.577 121.154 118.700 -0.205 0.000 2.688 495 N HA -0.210 4.532 4.740 0.003 0.000 0.258 495 N C -1.040 174.474 175.510 0.007 0.000 1.016 495 N CA 0.767 53.768 53.050 -0.083 0.000 0.747 495 N CB -0.311 38.247 38.487 0.118 0.000 0.895 495 N HN 0.522 nan 8.380 nan 0.000 0.543 496 E N -0.209 119.874 120.200 -0.195 0.000 2.383 496 E HA 0.446 4.798 4.350 0.003 0.000 0.275 496 E C -1.331 175.262 176.600 -0.012 0.000 0.918 496 E CA -0.983 55.434 56.400 0.028 0.000 0.764 496 E CB 0.801 30.518 29.700 0.029 0.000 1.252 496 E HN 0.210 nan 8.360 nan 0.000 0.449 497 W N 1.203 122.624 121.300 0.200 0.000 2.551 497 W HA 0.524 5.185 4.660 0.001 0.000 0.330 497 W C 0.014 176.634 176.519 0.168 0.000 1.063 497 W CA -0.638 56.828 57.345 0.200 0.000 1.222 497 W CB 1.926 31.489 29.460 0.173 0.000 1.349 497 W HN 0.281 nan 8.180 nan 0.000 0.536 498 R N 3.019 123.775 120.500 0.426 0.000 2.574 498 R HA 0.430 4.772 4.340 0.003 0.000 0.288 498 R C -0.207 176.272 176.300 0.298 0.000 1.004 498 R CA -1.139 55.152 56.100 0.318 0.000 0.895 498 R CB 1.804 32.291 30.300 0.312 0.000 1.191 498 R HN 0.268 nan 8.270 nan 0.000 0.444 499 M N 3.827 123.561 119.600 0.222 0.000 2.232 499 M HA 0.279 4.761 4.480 0.003 0.000 0.321 499 M C 0.553 176.968 176.300 0.191 0.000 1.101 499 M CA 0.422 55.834 55.300 0.187 0.000 1.181 499 M CB 0.103 32.782 32.600 0.131 0.000 1.432 499 M HN 0.663 nan 8.290 nan 0.000 0.457 500 I N -2.315 118.360 120.570 0.174 0.000 3.516 500 I HA 0.529 4.700 4.170 0.003 0.000 0.302 500 I C -0.168 176.049 176.117 0.167 0.000 1.143 500 I CA -1.015 60.389 61.300 0.173 0.000 1.003 500 I CB 1.480 39.547 38.000 0.113 0.000 1.347 500 I HN 0.397 nan 8.210 nan 0.000 0.486 501 T N 3.758 118.448 114.554 0.226 0.000 2.902 501 T HA 0.205 4.557 4.350 0.003 0.000 0.301 501 T C -2.248 172.658 174.700 0.344 0.000 1.012 501 T CA -0.305 61.982 62.100 0.311 0.000 1.151 501 T CB -0.241 68.917 68.868 0.484 0.000 0.946 501 T HN 0.465 nan 8.240 nan 0.000 0.542 502 P HA 0.213 nan 4.420 nan 0.000 0.276 502 P C -0.025 177.088 177.300 -0.311 0.000 1.252 502 P CA -0.598 62.490 63.100 -0.020 0.000 0.802 502 P CB 0.740 32.419 31.700 -0.035 0.000 1.035 503 M N 1.502 120.668 119.600 -0.723 0.000 2.036 503 M HA 0.083 4.564 4.480 0.003 0.000 0.276 503 M C 1.662 177.651 176.300 -0.519 0.000 1.262 503 M CA 0.052 54.656 55.300 -1.160 0.000 1.097 503 M CB -0.045 31.891 32.600 -1.107 0.000 1.386 503 M HN 0.285 nan 8.290 nan 0.000 0.482 504 N N -0.267 118.165 118.700 -0.447 0.000 2.392 504 N HA 0.065 4.807 4.740 0.003 0.000 0.177 504 N C -0.401 175.083 175.510 -0.043 0.000 1.066 504 N CA 0.599 53.552 53.050 -0.162 0.000 0.895 504 N CB 0.385 38.800 38.487 -0.120 0.000 0.988 504 N HN 0.531 nan 8.380 nan 0.000 0.457 505 T N 1.707 116.192 114.554 -0.114 0.000 2.861 505 T HA 0.376 4.728 4.350 0.003 0.000 0.287 505 T C 0.099 174.734 174.700 -0.109 0.000 1.003 505 T CA -0.590 61.487 62.100 -0.040 0.000 0.977 505 T CB 2.135 71.043 68.868 0.068 0.000 0.996 505 T HN -0.165 nan 8.240 nan 0.000 0.448 506 I N 3.641 124.163 120.570 -0.080 0.000 2.587 506 I HA 0.190 4.362 4.170 0.003 0.000 0.284 506 I C 0.680 176.757 176.117 -0.067 0.000 1.134 506 I CA 0.476 61.729 61.300 -0.078 0.000 1.410 506 I CB -0.282 37.676 38.000 -0.071 0.000 1.392 506 I HN 0.467 nan 8.210 nan 0.000 0.545 507 R N 3.935 124.404 120.500 -0.051 0.000 2.502 507 R HA 0.419 4.761 4.340 0.003 0.000 0.300 507 R C -0.733 175.593 176.300 0.042 0.000 0.984 507 R CA -0.494 55.600 56.100 -0.010 0.000 0.882 507 R CB 2.278 32.561 30.300 -0.028 0.000 1.180 507 R HN 0.606 nan 8.270 nan 0.000 0.444 508 S N 1.087 116.840 115.700 0.090 0.000 2.519 508 S HA 0.529 5.000 4.470 0.003 0.000 0.309 508 S C 0.512 175.189 174.600 0.129 0.000 1.100 508 S CA 0.254 58.529 58.200 0.126 0.000 1.059 508 S CB 1.411 64.706 63.200 0.157 0.000 1.008 508 S HN 0.909 nan 8.310 nan 0.000 0.478 509 G N 2.802 111.670 108.800 0.112 0.000 2.225 509 G HA2 -0.009 3.953 3.960 0.003 0.000 0.264 509 G HA3 -0.009 3.953 3.960 0.003 0.000 0.264 509 G C 0.238 175.203 174.900 0.108 0.000 1.060 509 G CA 0.089 45.251 45.100 0.104 0.000 0.833 509 G HN 1.274 nan 8.290 nan 0.000 0.498 510 A N -0.590 122.295 122.820 0.109 0.000 2.264 510 A HA 0.902 5.223 4.320 0.003 0.000 0.304 510 A C 0.950 178.612 177.584 0.131 0.000 1.100 510 A CA 0.249 52.352 52.037 0.110 0.000 0.839 510 A CB 1.038 20.097 19.000 0.098 0.000 1.121 510 A HN 1.795 nan 8.150 nan 0.000 0.496 511 G N -0.310 108.576 108.800 0.143 0.000 2.327 511 G HA2 0.511 4.472 3.960 0.003 0.000 0.302 511 G HA3 0.511 4.472 3.960 0.003 0.000 0.302 511 G C -0.782 174.235 174.900 0.194 0.000 1.113 511 G CA -0.125 45.075 45.100 0.167 0.000 0.921 511 G HN 0.693 nan 8.290 nan 0.000 0.425 512 V N 2.835 122.868 119.914 0.197 0.000 2.409 512 V HA 0.551 4.673 4.120 0.003 0.000 0.291 512 V C 0.389 176.614 176.094 0.219 0.000 1.020 512 V CA -0.747 61.686 62.300 0.222 0.000 0.848 512 V CB 0.589 32.541 31.823 0.215 0.000 0.990 512 V HN 1.132 nan 8.190 nan 0.000 0.430 513 C N 3.606 123.049 119.300 0.239 0.000 3.318 513 C HA 0.933 5.395 4.460 0.003 0.000 0.329 513 C C -0.618 174.507 174.990 0.225 0.000 1.449 513 C CA -0.770 58.371 59.018 0.206 0.000 1.397 513 C CB 1.526 29.366 27.740 0.167 0.000 1.810 513 C HN 0.527 nan 8.230 nan 0.000 0.449 514 V N 1.362 121.381 119.914 0.175 0.000 2.555 514 V HA 0.790 4.912 4.120 0.003 0.000 0.302 514 V C -0.836 175.327 176.094 0.115 0.000 1.038 514 V CA -0.229 62.172 62.300 0.169 0.000 0.887 514 V CB 1.391 33.294 31.823 0.134 0.000 0.991 514 V HN 0.856 nan 8.190 nan 0.000 0.434 515 L N 5.783 127.092 121.223 0.142 0.000 2.541 515 L HA 0.724 5.066 4.340 0.003 0.000 0.266 515 L C -0.115 176.786 176.870 0.053 0.000 0.966 515 L CA 0.413 55.230 54.840 -0.038 0.000 0.871 515 L CB 0.692 42.610 42.059 -0.235 0.000 1.232 515 L HN 0.810 nan 8.230 nan 0.000 0.408 516 H N 2.165 121.291 119.070 0.093 0.000 1.452 516 H HA -0.264 4.293 4.556 0.003 0.000 0.090 516 H C 0.405 175.763 175.328 0.050 0.000 0.625 516 H CA 1.489 57.576 56.048 0.065 0.000 1.901 516 H CB -0.698 29.105 29.762 0.067 0.000 2.257 516 H HN 0.712 nan 8.280 nan 0.000 0.961 517 N N 1.152 119.966 118.700 0.189 0.000 2.276 517 N HA 0.264 5.006 4.740 0.003 0.000 0.212 517 N C -1.083 174.410 175.510 -0.029 0.000 1.127 517 N CA 0.474 53.554 53.050 0.051 0.000 0.834 517 N CB 0.345 38.832 38.487 -0.000 0.000 1.014 517 N HN 0.322 nan 8.380 nan 0.000 0.491 518 C N 0.114 119.425 119.300 0.017 0.000 2.707 518 C HA 0.544 5.006 4.460 0.003 0.000 0.313 518 C C -0.430 174.530 174.990 -0.050 0.000 1.209 518 C CA -1.228 57.718 59.018 -0.121 0.000 1.635 518 C CB 1.265 28.857 27.740 -0.247 0.000 2.206 518 C HN 0.125 nan 8.230 nan 0.000 0.485 519 I N 2.390 122.840 120.570 -0.201 0.000 2.321 519 I HA 0.324 4.495 4.170 0.003 0.000 0.291 519 I C -0.558 175.520 176.117 -0.065 0.000 0.998 519 I CA -0.351 60.899 61.300 -0.084 0.000 1.227 519 I CB 0.037 37.893 38.000 -0.239 0.000 1.368 519 I HN 0.590 nan 8.210 nan 0.000 0.466 520 Y N 3.945 124.290 120.300 0.076 0.000 2.334 520 Y HA 0.602 5.154 4.550 0.003 0.000 0.328 520 Y C 0.546 176.577 175.900 0.218 0.000 1.130 520 Y CA -0.715 57.471 58.100 0.142 0.000 1.163 520 Y CB 1.763 40.273 38.460 0.084 0.000 1.207 520 Y HN 0.640 nan 8.280 nan 0.000 0.471 521 A N 2.352 125.394 122.820 0.369 0.000 2.340 521 A HA 0.834 5.156 4.320 0.003 0.000 0.297 521 A C -1.029 176.688 177.584 0.221 0.000 1.195 521 A CA -0.526 51.669 52.037 0.264 0.000 0.769 521 A CB 0.112 19.212 19.000 0.168 0.000 1.163 521 A HN 0.764 nan 8.150 nan 0.000 0.472 522 A N 2.326 125.269 122.820 0.205 0.000 2.331 522 A HA 0.866 5.187 4.320 0.003 0.000 0.320 522 A C 0.900 178.532 177.584 0.081 0.000 1.138 522 A CA 0.320 52.451 52.037 0.156 0.000 0.790 522 A CB 0.405 19.524 19.000 0.198 0.000 1.206 522 A HN 2.805 nan 8.150 nan 0.000 0.470 523 G N 1.479 110.294 108.800 0.026 0.000 2.564 523 G HA2 0.436 4.397 3.960 0.003 0.000 0.273 523 G HA3 0.436 4.397 3.960 0.003 0.000 0.273 523 G C 1.311 176.240 174.900 0.048 0.000 1.242 523 G CA 0.773 45.877 45.100 0.006 0.000 0.951 523 G HN 3.127 nan 8.290 nan 0.000 0.564 524 G N -2.724 106.121 108.800 0.075 0.000 2.466 524 G HA2 0.449 4.411 3.960 0.003 0.000 0.316 524 G HA3 0.449 4.411 3.960 0.003 0.000 0.316 524 G C -0.806 174.200 174.900 0.176 0.000 1.270 524 G CA 0.382 45.549 45.100 0.113 0.000 0.982 524 G HN 2.334 nan 8.290 nan 0.000 0.506 525 Y N 1.572 121.880 120.300 0.013 0.000 2.361 525 Y HA 0.558 5.109 4.550 0.003 0.000 0.337 525 Y C 0.496 176.396 175.900 -0.000 0.000 0.965 525 Y CA -0.481 57.623 58.100 0.005 0.000 1.091 525 Y CB 1.822 40.281 38.460 -0.003 0.000 1.182 525 Y HN 0.684 nan 8.280 nan 0.000 0.450 526 D N 2.203 122.328 120.400 -0.459 0.000 2.388 526 D HA 0.271 4.912 4.640 0.003 0.000 0.221 526 D C 1.471 177.441 176.300 -0.551 0.000 1.133 526 D CA 0.428 54.206 54.000 -0.370 0.000 0.831 526 D CB 0.229 40.901 40.800 -0.213 0.000 0.962 526 D HN 0.907 nan 8.370 nan 0.000 0.502 527 G N 0.098 108.190 108.800 -1.180 0.000 2.199 527 G HA2 -0.401 3.561 3.960 0.003 0.000 0.254 527 G HA3 -0.401 3.561 3.960 0.003 0.000 0.254 527 G C 0.964 175.521 174.900 -0.572 0.000 0.982 527 G CA 0.699 45.341 45.100 -0.762 0.000 0.632 527 G HN 0.511 nan 8.290 nan 0.000 0.529 528 Q N -0.194 119.229 119.800 -0.628 0.000 2.534 528 Q HA 0.438 4.779 4.340 0.003 0.000 0.252 528 Q C 0.280 176.264 176.000 -0.028 0.000 0.850 528 Q CA 1.398 57.082 55.803 -0.199 0.000 0.974 528 Q CB 0.785 29.442 28.738 -0.134 0.000 1.205 528 Q HN 0.467 nan 8.270 nan 0.000 0.593 529 D N -0.822 119.538 120.400 -0.066 0.000 2.654 529 D HA 0.256 4.898 4.640 0.003 0.000 0.231 529 D C -1.505 174.939 176.300 0.240 0.000 1.239 529 D CA -0.463 53.638 54.000 0.169 0.000 0.790 529 D CB 1.321 42.170 40.800 0.082 0.000 1.480 529 D HN -0.035 nan 8.370 nan 0.000 0.442 530 Q N 0.777 120.750 119.800 0.288 0.000 2.361 530 Q HA 0.414 4.756 4.340 0.003 0.000 0.276 530 Q C -0.415 175.701 176.000 0.194 0.000 1.022 530 Q CA 0.414 56.360 55.803 0.239 0.000 0.898 530 Q CB 0.591 29.390 28.738 0.103 0.000 1.246 530 Q HN 0.384 nan 8.270 nan 0.000 0.410 531 L N 1.882 123.152 121.223 0.079 0.000 2.387 531 L HA 0.427 4.769 4.340 0.003 0.000 0.266 531 L C 1.034 177.760 176.870 -0.240 0.000 1.059 531 L CA -0.582 54.209 54.840 -0.081 0.000 0.801 531 L CB 0.779 42.811 42.059 -0.045 0.000 1.223 531 L HN 0.803 nan 8.230 nan 0.000 0.456 532 N N -1.104 117.310 118.700 -0.478 0.000 2.145 532 N HA -0.026 4.715 4.740 0.003 0.000 0.219 532 N C 0.082 175.417 175.510 -0.291 0.000 1.266 532 N CA -0.154 52.619 53.050 -0.462 0.000 0.902 532 N CB 0.326 38.374 38.487 -0.731 0.000 1.078 532 N HN 0.576 nan 8.380 nan 0.000 0.513 533 S N 0.443 116.027 115.700 -0.193 0.000 2.580 533 S HA 0.548 5.020 4.470 0.003 0.000 0.274 533 S C -0.002 174.658 174.600 0.099 0.000 1.329 533 S CA -0.425 57.756 58.200 -0.031 0.000 1.036 533 S CB 1.482 64.675 63.200 -0.012 0.000 0.919 533 S HN 0.001 nan 8.310 nan 0.000 0.515 534 V N 3.286 123.341 119.914 0.234 0.000 2.577 534 V HA 0.558 4.680 4.120 0.003 0.000 0.303 534 V C -0.380 175.894 176.094 0.301 0.000 1.042 534 V CA -0.687 61.773 62.300 0.268 0.000 0.872 534 V CB 1.511 33.533 31.823 0.332 0.000 0.998 534 V HN 1.080 nan 8.190 nan 0.000 0.423 535 E N 4.910 125.219 120.200 0.181 0.000 2.288 535 E HA 0.793 5.145 4.350 0.003 0.000 0.268 535 E C -1.011 175.660 176.600 0.119 0.000 0.885 535 E CA -1.234 55.196 56.400 0.050 0.000 0.767 535 E CB 2.835 32.370 29.700 -0.276 0.000 1.220 535 E HN 0.705 nan 8.360 nan 0.000 0.427 536 R N 1.460 121.920 120.500 -0.067 0.000 2.670 536 R HA 0.427 4.769 4.340 0.003 0.000 0.289 536 R C -1.599 174.465 176.300 -0.392 0.000 0.965 536 R CA -0.982 54.876 56.100 -0.403 0.000 0.899 536 R CB 1.257 30.903 30.300 -1.090 0.000 1.173 536 R HN 0.663 nan 8.270 nan 0.000 0.456 537 Y N 1.904 121.622 120.300 -0.969 0.000 2.328 537 Y HA 0.225 4.776 4.550 0.003 0.000 0.337 537 Y C -0.730 174.735 175.900 -0.724 0.000 1.008 537 Y CA -0.828 56.500 58.100 -1.287 0.000 1.129 537 Y CB 1.521 38.715 38.460 -2.110 0.000 1.185 537 Y HN 0.718 nan 8.280 nan 0.000 0.476 538 D N 6.052 125.845 120.400 -1.011 0.000 2.359 538 D HA 0.106 4.747 4.640 0.003 0.000 0.230 538 D C 1.243 176.975 176.300 -0.945 0.000 1.118 538 D CA -0.002 53.568 54.000 -0.717 0.000 0.844 538 D CB 1.460 41.987 40.800 -0.455 0.000 1.059 538 D HN 0.639 nan 8.370 nan 0.000 0.493 539 V N 2.715 122.258 119.914 -0.618 0.000 2.380 539 V HA -0.221 3.900 4.120 0.003 0.000 0.251 539 V C 1.819 177.759 176.094 -0.256 0.000 1.063 539 V CA 1.237 63.317 62.300 -0.367 0.000 1.055 539 V CB -0.431 31.340 31.823 -0.086 0.000 0.657 539 V HN 0.391 nan 8.190 nan 0.000 0.455 540 E N 1.697 121.763 120.200 -0.224 0.000 2.006 540 E HA -0.147 4.205 4.350 0.003 0.000 0.192 540 E C 2.583 179.086 176.600 -0.162 0.000 0.993 540 E CA 2.411 58.726 56.400 -0.141 0.000 0.808 540 E CB -1.067 28.567 29.700 -0.110 0.000 0.764 540 E HN 0.871 nan 8.360 nan 0.000 0.449 541 T N -1.304 113.121 114.554 -0.215 0.000 3.072 541 T HA -0.060 4.291 4.350 0.003 0.000 0.266 541 T C 0.508 175.073 174.700 -0.224 0.000 1.127 541 T CA 0.817 62.807 62.100 -0.183 0.000 1.107 541 T CB -0.197 68.566 68.868 -0.174 0.000 0.910 541 T HN 0.239 nan 8.240 nan 0.000 0.513 542 E N 1.442 121.391 120.200 -0.417 0.000 2.389 542 E HA -0.163 4.189 4.350 0.003 0.000 0.243 542 E C -0.241 176.209 176.600 -0.250 0.000 1.154 542 E CA 0.663 56.805 56.400 -0.429 0.000 0.723 542 E CB -2.040 27.649 29.700 -0.019 0.000 1.261 542 E HN 0.911 nan 8.360 nan 0.000 0.390 543 T N -3.569 110.721 114.554 -0.440 0.000 2.896 543 T HA 0.633 4.985 4.350 0.003 0.000 0.297 543 T C -0.547 174.043 174.700 -0.183 0.000 1.108 543 T CA -0.935 61.097 62.100 -0.114 0.000 1.004 543 T CB 1.192 70.027 68.868 -0.055 0.000 1.159 543 T HN 0.219 nan 8.240 nan 0.000 0.499 544 W N 0.590 121.890 121.300 -0.000 0.000 2.516 544 W HA 0.669 5.330 4.660 0.002 0.000 0.343 544 W C -0.015 176.397 176.519 -0.177 0.000 1.094 544 W CA -0.267 57.029 57.345 -0.081 0.000 1.250 544 W CB 2.023 31.413 29.460 -0.117 0.000 1.308 544 W HN 0.760 nan 8.180 nan 0.000 0.588 545 T N 2.343 116.907 114.554 0.016 0.000 2.993 545 T HA 0.376 4.727 4.350 0.003 0.000 0.312 545 T C -1.181 173.476 174.700 -0.071 0.000 1.115 545 T CA -0.781 61.294 62.100 -0.042 0.000 1.027 545 T CB 0.781 69.644 68.868 -0.008 0.000 1.116 545 T HN -0.060 nan 8.240 nan 0.000 0.464 546 F N 2.624 122.631 119.950 0.095 0.000 2.429 546 F HA 0.496 5.025 4.527 0.003 0.000 0.348 546 F C 1.008 176.868 175.800 0.099 0.000 1.109 546 F CA -0.298 57.756 58.000 0.089 0.000 1.232 546 F CB 0.686 39.727 39.000 0.069 0.000 1.157 546 F HN 0.369 nan 8.300 nan 0.000 0.564 547 V N 0.063 120.174 119.914 0.329 0.000 3.285 547 V HA 0.893 5.014 4.120 0.003 0.000 0.302 547 V C 0.086 176.377 176.094 0.328 0.000 1.247 547 V CA -1.452 61.019 62.300 0.285 0.000 1.035 547 V CB 0.666 32.634 31.823 0.241 0.000 1.223 547 V HN 0.871 nan 8.190 nan 0.000 0.475 548 A N 2.266 125.324 122.820 0.397 0.000 2.511 548 A HA 0.544 4.866 4.320 0.003 0.000 0.242 548 A C -1.927 175.987 177.584 0.551 0.000 1.069 548 A CA -0.717 51.586 52.037 0.445 0.000 0.763 548 A CB -0.876 18.438 19.000 0.523 0.000 1.001 548 A HN 0.812 nan 8.150 nan 0.000 0.498 549 P HA 0.235 nan 4.420 nan 0.000 0.276 549 P C -0.231 176.899 177.300 -0.282 0.000 1.244 549 P CA -0.237 62.883 63.100 0.034 0.000 0.801 549 P CB 0.661 32.327 31.700 -0.056 0.000 1.006 550 M N 1.594 120.737 119.600 -0.762 0.000 2.198 550 M HA 0.161 4.642 4.480 0.003 0.000 0.315 550 M C 1.969 178.015 176.300 -0.424 0.000 1.134 550 M CA -0.292 54.318 55.300 -1.150 0.000 1.171 550 M CB 0.139 32.097 32.600 -1.069 0.000 1.413 550 M HN 0.242 nan 8.290 nan 0.000 0.467 551 R N 0.379 120.744 120.500 -0.225 0.000 2.070 551 R HA 0.021 4.363 4.340 0.003 0.000 0.233 551 R C 0.583 176.784 176.300 -0.164 0.000 1.137 551 R CA 1.330 57.364 56.100 -0.110 0.000 0.945 551 R CB -0.534 29.764 30.300 -0.004 0.000 0.845 551 R HN 0.639 nan 8.270 nan 0.000 0.430 552 H N 0.317 119.342 119.070 -0.074 0.000 2.472 552 H HA 0.224 4.782 4.556 0.003 0.000 0.335 552 H C 0.008 175.339 175.328 0.005 0.000 1.136 552 H CA -0.444 55.604 56.048 -0.000 0.000 1.264 552 H CB 1.087 30.839 29.762 -0.017 0.000 1.486 552 H HN 0.196 nan 8.280 nan 0.000 0.517 553 H N 2.354 121.421 119.070 -0.005 0.000 2.582 553 H HA 0.267 4.825 4.556 0.003 0.000 0.345 553 H C 0.424 175.736 175.328 -0.028 0.000 1.104 553 H CA -0.347 55.676 56.048 -0.041 0.000 1.390 553 H CB 1.255 30.986 29.762 -0.053 0.000 1.461 553 H HN 0.593 nan 8.280 nan 0.000 0.551 554 R N 1.016 121.555 120.500 0.065 0.000 2.563 554 R HA 0.392 4.733 4.340 0.003 0.000 0.262 554 R C -1.828 174.505 176.300 0.056 0.000 1.128 554 R CA -0.717 55.407 56.100 0.041 0.000 0.969 554 R CB 1.388 31.706 30.300 0.028 0.000 1.251 554 R HN 0.458 nan 8.270 nan 0.000 0.442 555 S N 1.300 117.044 115.700 0.073 0.000 2.648 555 S HA 0.676 5.147 4.470 0.003 0.000 0.305 555 S C 0.117 174.779 174.600 0.104 0.000 1.094 555 S CA 0.268 58.529 58.200 0.100 0.000 0.983 555 S CB 1.533 64.804 63.200 0.118 0.000 1.101 555 S HN 1.624 nan 8.310 nan 0.000 0.514 556 A N 1.170 124.049 122.820 0.098 0.000 2.687 556 A HA -0.160 4.162 4.320 0.003 0.000 0.299 556 A C 0.052 177.708 177.584 0.121 0.000 1.497 556 A CA 1.315 53.411 52.037 0.099 0.000 0.751 556 A CB -2.625 16.423 19.000 0.080 0.000 1.048 556 A HN 1.285 nan 8.150 nan 0.000 0.464 557 L N -2.258 119.036 121.223 0.118 0.000 2.360 557 L HA 0.913 5.255 4.340 0.003 0.000 0.271 557 L C 0.686 177.641 176.870 0.142 0.000 1.057 557 L CA -0.324 54.592 54.840 0.126 0.000 0.803 557 L CB 1.370 43.493 42.059 0.107 0.000 1.207 557 L HN 0.575 nan 8.230 nan 0.000 0.445 558 G N 1.968 110.860 108.800 0.153 0.000 2.444 558 G HA2 0.582 4.544 3.960 0.003 0.000 0.268 558 G HA3 0.582 4.544 3.960 0.003 0.000 0.268 558 G C -1.010 174.001 174.900 0.185 0.000 1.203 558 G CA -0.517 44.684 45.100 0.169 0.000 0.835 558 G HN 0.812 nan 8.290 nan 0.000 0.543 559 I N -0.207 120.480 120.570 0.195 0.000 3.102 559 I HA 0.780 4.951 4.170 0.003 0.000 0.310 559 I C -0.668 175.577 176.117 0.214 0.000 1.246 559 I CA -0.498 60.932 61.300 0.216 0.000 0.979 559 I CB 2.657 40.783 38.000 0.209 0.000 1.267 559 I HN 0.761 nan 8.210 nan 0.000 0.451 560 T N 3.089 117.783 114.554 0.233 0.000 2.774 560 T HA 0.408 4.760 4.350 0.003 0.000 0.325 560 T C -1.992 172.856 174.700 0.247 0.000 1.753 560 T CA -0.339 61.890 62.100 0.215 0.000 1.024 560 T CB 1.243 70.227 68.868 0.193 0.000 1.628 560 T HN 0.315 nan 8.240 nan 0.000 0.497 561 V N 4.059 124.098 119.914 0.208 0.000 2.581 561 V HA 0.657 4.778 4.120 0.003 0.000 0.303 561 V C -0.465 175.791 176.094 0.269 0.000 1.041 561 V CA -0.555 61.869 62.300 0.206 0.000 0.907 561 V CB 1.643 33.522 31.823 0.093 0.000 0.994 561 V HN 0.874 nan 8.190 nan 0.000 0.442 562 H N 4.697 123.893 119.070 0.210 0.000 3.149 562 H HA 0.240 4.797 4.556 0.003 0.000 0.334 562 H C -0.599 174.831 175.328 0.169 0.000 1.000 562 H CA -0.357 55.785 56.048 0.157 0.000 1.415 562 H CB 1.329 31.124 29.762 0.055 0.000 1.819 562 H HN 0.850 nan 8.280 nan 0.000 0.486 563 Q N 3.295 122.868 119.800 -0.377 0.000 2.453 563 Q HA -0.196 4.145 4.340 0.003 0.000 0.330 563 Q C 0.829 176.780 176.000 -0.082 0.000 1.417 563 Q CA 1.050 56.694 55.803 -0.267 0.000 0.902 563 Q CB -1.536 26.975 28.738 -0.378 0.000 1.154 563 Q HN 1.149 nan 8.270 nan 0.000 0.395 564 G N -0.030 108.733 108.800 -0.062 0.000 2.179 564 G HA2 -0.339 3.622 3.960 0.003 0.000 0.257 564 G HA3 -0.339 3.622 3.960 0.003 0.000 0.257 564 G C -0.052 174.779 174.900 -0.116 0.000 1.010 564 G CA 1.046 46.096 45.100 -0.084 0.000 0.736 564 G HN 0.357 nan 8.290 nan 0.000 0.513 565 K N -0.590 119.778 120.400 -0.054 0.000 2.426 565 K HA 0.634 4.955 4.320 0.003 0.000 0.251 565 K C -0.153 176.413 176.600 -0.058 0.000 0.941 565 K CA -1.189 55.023 56.287 -0.124 0.000 0.808 565 K CB 1.700 34.092 32.500 -0.180 0.000 1.265 565 K HN 0.008 nan 8.250 nan 0.000 0.432 566 I N 2.495 122.962 120.570 -0.172 0.000 2.365 566 I HA 0.256 4.428 4.170 0.003 0.000 0.291 566 I C -0.620 175.480 176.117 -0.028 0.000 1.004 566 I CA -0.412 60.855 61.300 -0.055 0.000 1.311 566 I CB 0.259 38.164 38.000 -0.158 0.000 1.401 566 I HN 0.503 nan 8.210 nan 0.000 0.491 567 Y N 4.520 124.916 120.300 0.160 0.000 2.331 567 Y HA 0.466 5.017 4.550 0.003 0.000 0.334 567 Y C 0.102 176.136 175.900 0.222 0.000 0.960 567 Y CA -1.004 57.216 58.100 0.199 0.000 1.130 567 Y CB 2.084 40.632 38.460 0.146 0.000 1.164 567 Y HN 0.353 nan 8.280 nan 0.000 0.458 568 V N 2.616 122.759 119.914 0.380 0.000 2.417 568 V HA 0.726 4.848 4.120 0.003 0.000 0.291 568 V C -1.028 175.193 176.094 0.212 0.000 1.024 568 V CA -0.959 61.503 62.300 0.270 0.000 0.861 568 V CB 1.175 33.121 31.823 0.204 0.000 0.985 568 V HN 0.504 nan 8.190 nan 0.000 0.436 569 L N 5.839 127.174 121.223 0.187 0.000 2.322 569 L HA 0.961 5.303 4.340 0.003 0.000 0.281 569 L C 1.079 178.018 176.870 0.115 0.000 1.014 569 L CA 1.110 56.043 54.840 0.155 0.000 0.815 569 L CB 0.967 43.143 42.059 0.195 0.000 1.247 569 L HN 1.255 nan 8.230 nan 0.000 0.421 570 G N 2.100 110.940 108.800 0.068 0.000 2.581 570 G HA2 0.258 4.220 3.960 0.003 0.000 0.291 570 G HA3 0.258 4.220 3.960 0.003 0.000 0.291 570 G C 0.310 175.257 174.900 0.079 0.000 1.277 570 G CA 0.184 45.321 45.100 0.061 0.000 0.959 570 G HN 1.750 nan 8.290 nan 0.000 0.554 571 G N -3.198 105.679 108.800 0.129 0.000 2.384 571 G HA2 0.490 4.451 3.960 0.003 0.000 0.668 571 G HA3 0.490 4.451 3.960 0.003 0.000 0.668 571 G C -0.952 174.024 174.900 0.127 0.000 1.280 571 G CA 0.239 45.418 45.100 0.132 0.000 0.992 571 G HN 2.267 nan 8.290 nan 0.000 0.512 572 Y N 1.374 121.615 120.300 -0.099 0.000 2.364 572 Y HA 0.577 5.129 4.550 0.003 0.000 0.340 572 Y C 0.827 176.638 175.900 -0.147 0.000 0.975 572 Y CA -0.323 57.611 58.100 -0.277 0.000 1.089 572 Y CB 1.888 40.072 38.460 -0.461 0.000 1.192 572 Y HN 0.646 nan 8.280 nan 0.000 0.454 573 D N 1.936 121.952 120.400 -0.640 0.000 2.398 573 D HA 0.236 4.878 4.640 0.003 0.000 0.210 573 D C 1.425 177.335 176.300 -0.650 0.000 1.094 573 D CA 0.579 54.315 54.000 -0.440 0.000 0.839 573 D CB 0.415 41.100 40.800 -0.191 0.000 0.963 573 D HN 0.931 nan 8.370 nan 0.000 0.506 574 G N -0.075 107.813 108.800 -1.520 0.000 2.213 574 G HA2 -0.307 3.654 3.960 0.003 0.000 0.226 574 G HA3 -0.307 3.654 3.960 0.003 0.000 0.226 574 G C 0.748 175.385 174.900 -0.438 0.000 0.992 574 G CA 0.369 44.898 45.100 -0.952 0.000 0.632 574 G HN 0.554 nan 8.290 nan 0.000 0.511 575 H N -0.054 118.697 119.070 -0.531 0.000 2.824 575 H HA 0.304 4.861 4.556 0.003 0.000 0.238 575 H C 0.860 176.187 175.328 -0.001 0.000 0.931 575 H CA 1.769 57.727 56.048 -0.150 0.000 1.090 575 H CB 1.457 31.150 29.762 -0.115 0.000 1.433 575 H HN 0.723 nan 8.280 nan 0.000 0.437 576 T N -1.915 112.563 114.554 -0.127 0.000 2.853 576 T HA 0.348 4.700 4.350 0.003 0.000 0.311 576 T C -1.255 173.486 174.700 0.069 0.000 1.307 576 T CA -0.806 61.315 62.100 0.034 0.000 1.019 576 T CB 1.427 70.281 68.868 -0.022 0.000 1.264 576 T HN 0.006 nan 8.240 nan 0.000 0.497 577 F N 2.007 122.108 119.950 0.251 0.000 2.413 577 F HA 0.449 4.977 4.527 0.003 0.000 0.359 577 F C 0.760 176.586 175.800 0.043 0.000 1.122 577 F CA -1.165 56.977 58.000 0.236 0.000 1.160 577 F CB 0.298 39.486 39.000 0.314 0.000 1.146 577 F HN 0.388 nan 8.300 nan 0.000 0.514 578 L N 3.952 125.242 121.223 0.111 0.000 2.483 578 L HA 0.094 4.435 4.340 0.003 0.000 0.275 578 L C 1.007 177.858 176.870 -0.031 0.000 1.220 578 L CA 0.007 54.843 54.840 -0.005 0.000 0.833 578 L CB 0.474 42.496 42.059 -0.060 0.000 1.102 578 L HN 0.613 nan 8.230 nan 0.000 0.490 579 D N -1.051 119.289 120.400 -0.100 0.000 2.500 579 D HA -0.019 4.623 4.640 0.003 0.000 0.218 579 D C 0.610 176.839 176.300 -0.119 0.000 1.140 579 D CA -0.050 53.874 54.000 -0.126 0.000 0.830 579 D CB 0.160 40.858 40.800 -0.170 0.000 1.055 579 D HN 0.452 nan 8.370 nan 0.000 0.512 580 S N 0.283 115.890 115.700 -0.154 0.000 2.562 580 S HA 0.404 4.875 4.470 0.003 0.000 0.281 580 S C 0.101 174.657 174.600 -0.074 0.000 1.333 580 S CA -0.531 57.572 58.200 -0.161 0.000 1.052 580 S CB 1.514 64.474 63.200 -0.401 0.000 0.884 580 S HN 0.031 nan 8.310 nan 0.000 0.506 581 V N 3.420 123.333 119.914 -0.002 0.000 2.407 581 V HA 0.423 4.544 4.120 0.003 0.000 0.291 581 V C -0.062 176.104 176.094 0.120 0.000 1.018 581 V CA -0.632 61.713 62.300 0.075 0.000 0.842 581 V CB 1.092 32.962 31.823 0.077 0.000 0.996 581 V HN 0.977 nan 8.190 nan 0.000 0.426 582 E N 2.219 122.521 120.200 0.170 0.000 2.248 582 E HA 0.562 4.914 4.350 0.003 0.000 0.272 582 E C -1.006 175.775 176.600 0.302 0.000 1.008 582 E CA -0.489 56.067 56.400 0.260 0.000 0.856 582 E CB 2.274 32.144 29.700 0.282 0.000 1.120 582 E HN 0.669 nan 8.360 nan 0.000 0.397 583 C N 3.091 122.531 119.300 0.234 0.000 2.441 583 C HA 0.429 4.891 4.460 0.003 0.000 0.318 583 C C -1.308 173.580 174.990 -0.169 0.000 1.222 583 C CA -0.565 58.369 59.018 -0.139 0.000 1.474 583 C CB -0.222 27.298 27.740 -0.367 0.000 2.125 583 C HN 0.823 nan 8.230 nan 0.000 0.479 584 Y N 4.258 124.165 120.300 -0.654 0.000 2.331 584 Y HA 0.506 5.058 4.550 0.003 0.000 0.338 584 Y C -0.236 175.281 175.900 -0.640 0.000 0.992 584 Y CA 0.090 57.548 58.100 -1.069 0.000 1.121 584 Y CB 0.803 38.137 38.460 -1.877 0.000 1.184 584 Y HN 0.763 nan 8.280 nan 0.000 0.469 585 D N 9.056 128.730 120.400 -1.210 0.000 2.441 585 D HA 0.287 4.929 4.640 0.003 0.000 0.231 585 D C -1.886 173.825 176.300 -0.982 0.000 1.073 585 D CA -2.693 50.827 54.000 -0.801 0.000 0.850 585 D CB 1.739 42.261 40.800 -0.463 0.000 1.062 585 D HN 0.312 nan 8.370 nan 0.000 0.524 586 P HA -0.175 nan 4.420 nan 0.000 0.216 586 P C 0.730 177.940 177.300 -0.150 0.000 1.153 586 P CA 0.961 63.913 63.100 -0.245 0.000 0.858 586 P CB 0.527 32.257 31.700 0.050 0.000 0.789 587 D N 0.522 120.841 120.400 -0.135 0.000 2.126 587 D HA -0.132 4.509 4.640 0.003 0.000 0.190 587 D C 1.939 178.184 176.300 -0.091 0.000 1.001 587 D CA 2.297 56.250 54.000 -0.079 0.000 0.841 587 D CB -0.427 40.329 40.800 -0.073 0.000 0.949 587 D HN 0.347 nan 8.370 nan 0.000 0.446 588 S N -0.286 115.320 115.700 -0.156 0.000 2.540 588 S HA 0.036 4.507 4.470 0.003 0.000 0.218 588 S C 0.310 174.827 174.600 -0.137 0.000 0.977 588 S CA 0.276 58.403 58.200 -0.122 0.000 0.918 588 S CB 0.516 63.645 63.200 -0.119 0.000 0.806 588 S HN 0.063 nan 8.310 nan 0.000 0.496 589 D N 1.858 122.120 120.400 -0.231 0.000 2.740 589 D HA -0.154 4.487 4.640 0.003 0.000 0.231 589 D C -0.185 176.052 176.300 -0.104 0.000 1.194 589 D CA 1.431 55.341 54.000 -0.150 0.000 0.673 589 D CB -1.474 39.389 40.800 0.104 0.000 0.995 589 D HN 0.721 nan 8.370 nan 0.000 0.411 590 T N -2.044 112.292 114.554 -0.365 0.000 2.900 590 T HA 0.664 5.015 4.350 0.003 0.000 0.303 590 T C -0.454 174.120 174.700 -0.209 0.000 1.142 590 T CA -1.072 60.958 62.100 -0.116 0.000 1.007 590 T CB 0.786 69.623 68.868 -0.051 0.000 1.156 590 T HN 0.187 nan 8.240 nan 0.000 0.490 591 W N 0.886 122.226 121.300 0.068 0.000 2.578 591 W HA 0.723 5.384 4.660 0.003 0.000 0.346 591 W C -0.044 176.498 176.519 0.038 0.000 1.075 591 W CA -0.360 57.036 57.345 0.084 0.000 1.233 591 W CB 2.142 31.692 29.460 0.151 0.000 1.358 591 W HN 0.810 nan 8.180 nan 0.000 0.574 592 S N 1.107 116.977 115.700 0.283 0.000 2.546 592 S HA 0.300 4.771 4.470 0.003 0.000 0.274 592 S C -1.180 173.527 174.600 0.179 0.000 1.121 592 S CA -1.097 57.208 58.200 0.175 0.000 0.887 592 S CB 1.908 65.159 63.200 0.085 0.000 1.094 592 S HN 0.273 nan 8.310 nan 0.000 0.474 593 E N 2.180 122.472 120.200 0.154 0.000 2.223 593 E HA 0.179 4.531 4.350 0.003 0.000 0.282 593 E C 0.943 177.612 176.600 0.115 0.000 1.046 593 E CA -0.171 56.312 56.400 0.138 0.000 0.857 593 E CB 1.183 30.963 29.700 0.133 0.000 1.055 593 E HN 0.534 nan 8.360 nan 0.000 0.409 594 V N 0.450 120.433 119.914 0.115 0.000 3.431 594 V HA 0.251 4.373 4.120 0.003 0.000 0.253 594 V C 0.865 177.023 176.094 0.107 0.000 1.184 594 V CA 0.716 63.092 62.300 0.128 0.000 1.104 594 V CB 0.761 32.696 31.823 0.187 0.000 0.799 594 V HN 0.566 nan 8.190 nan 0.000 0.462 595 T N -0.224 114.364 114.554 0.057 0.000 2.648 595 T HA 0.454 4.806 4.350 0.003 0.000 0.300 595 T C -1.866 172.871 174.700 0.061 0.000 1.751 595 T CA -0.707 61.435 62.100 0.070 0.000 0.959 595 T CB 1.613 70.471 68.868 -0.018 0.000 1.888 595 T HN 0.487 nan 8.240 nan 0.000 0.480 596 R N 0.825 121.382 120.500 0.095 0.000 2.686 596 R HA 0.603 4.945 4.340 0.003 0.000 0.283 596 R C -0.336 175.872 176.300 -0.154 0.000 0.978 596 R CA -0.870 55.219 56.100 -0.019 0.000 0.897 596 R CB 1.998 32.264 30.300 -0.056 0.000 1.192 596 R HN 0.554 nan 8.270 nan 0.000 0.457 597 M N 1.038 120.446 119.600 -0.319 0.000 2.226 597 M HA 0.032 4.514 4.480 0.003 0.000 0.324 597 M C 1.671 177.563 176.300 -0.679 0.000 1.112 597 M CA 0.244 55.055 55.300 -0.815 0.000 1.176 597 M CB 0.939 33.198 32.600 -0.568 0.000 1.430 597 M HN 0.817 nan 8.290 nan 0.000 0.462 598 T N -2.076 111.975 114.554 -0.838 0.000 2.802 598 T HA -0.108 4.244 4.350 0.003 0.000 0.269 598 T C 0.562 175.031 174.700 -0.384 0.000 1.062 598 T CA 1.221 63.006 62.100 -0.525 0.000 1.133 598 T CB -0.503 68.066 68.868 -0.499 0.000 0.852 598 T HN 0.802 nan 8.240 nan 0.000 0.485 599 S N -1.287 114.181 115.700 -0.387 0.000 2.565 599 S HA 0.613 5.085 4.470 0.003 0.000 0.274 599 S C -0.138 174.260 174.600 -0.338 0.000 1.144 599 S CA -0.767 57.222 58.200 -0.352 0.000 0.849 599 S CB 1.156 64.147 63.200 -0.350 0.000 1.103 599 S HN 0.637 nan 8.310 nan 0.000 0.455 600 G N 0.778 109.338 108.800 -0.400 0.000 2.594 600 G HA2 0.598 4.560 3.960 0.003 0.000 0.243 600 G HA3 0.598 4.560 3.960 0.003 0.000 0.243 600 G C -0.124 174.651 174.900 -0.208 0.000 1.229 600 G CA -0.432 44.510 45.100 -0.264 0.000 0.843 600 G HN 1.200 nan 8.290 nan 0.000 0.578 601 R N -1.490 119.066 120.500 0.094 0.000 2.829 601 R HA 0.583 4.925 4.340 0.003 0.000 0.284 601 R C -0.999 175.538 176.300 0.395 0.000 1.006 601 R CA -0.514 55.737 56.100 0.252 0.000 0.844 601 R CB 0.368 30.752 30.300 0.139 0.000 1.309 601 R HN 0.981 nan 8.270 nan 0.000 0.494 602 S N -1.304 114.675 115.700 0.465 0.000 2.732 602 S HA 0.678 5.149 4.470 0.003 0.000 0.293 602 S C 0.450 175.208 174.600 0.264 0.000 1.159 602 S CA -0.327 58.097 58.200 0.373 0.000 0.847 602 S CB 1.476 64.940 63.200 0.441 0.000 1.169 602 S HN 1.826 nan 8.310 nan 0.000 0.501 603 G N 0.085 108.998 108.800 0.188 0.000 2.386 603 G HA2 -0.055 3.907 3.960 0.003 0.000 0.295 603 G HA3 -0.055 3.907 3.960 0.003 0.000 0.295 603 G C 0.021 175.003 174.900 0.136 0.000 0.979 603 G CA 0.246 45.428 45.100 0.137 0.000 1.193 603 G HN 1.925 nan 8.290 nan 0.000 0.508 604 V N -0.855 119.146 119.914 0.146 0.000 2.581 604 V HA 0.960 5.082 4.120 0.003 0.000 0.303 604 V C 0.820 177.004 176.094 0.150 0.000 1.041 604 V CA -0.333 62.054 62.300 0.144 0.000 0.907 604 V CB 1.919 33.837 31.823 0.159 0.000 0.994 604 V HN 1.217 nan 8.190 nan 0.000 0.442 605 G N 2.840 111.730 108.800 0.150 0.000 2.403 605 G HA2 0.544 4.505 3.960 0.003 0.000 0.259 605 G HA3 0.544 4.505 3.960 0.003 0.000 0.259 605 G C -0.735 174.281 174.900 0.194 0.000 1.244 605 G CA -0.356 44.844 45.100 0.167 0.000 0.849 605 G HN 1.049 nan 8.290 nan 0.000 0.532 606 V N 0.863 120.894 119.914 0.195 0.000 2.876 606 V HA 0.913 5.035 4.120 0.003 0.000 0.312 606 V C 0.209 176.425 176.094 0.202 0.000 1.085 606 V CA -0.130 62.294 62.300 0.207 0.000 0.945 606 V CB 1.535 33.477 31.823 0.198 0.000 1.017 606 V HN 1.373 nan 8.190 nan 0.000 0.428 607 A N 3.077 126.025 122.820 0.213 0.000 2.586 607 A HA 0.857 5.179 4.320 0.003 0.000 0.291 607 A C -1.810 175.900 177.584 0.210 0.000 1.062 607 A CA -0.498 51.654 52.037 0.191 0.000 0.666 607 A CB 1.739 20.840 19.000 0.169 0.000 1.281 607 A HN 0.711 nan 8.150 nan 0.000 0.421 608 V N 0.477 120.496 119.914 0.175 0.000 2.555 608 V HA 0.912 5.034 4.120 0.003 0.000 0.302 608 V C 0.251 176.432 176.094 0.145 0.000 1.038 608 V CA 0.089 62.504 62.300 0.191 0.000 0.887 608 V CB 1.582 33.509 31.823 0.174 0.000 0.991 608 V HN 1.291 nan 8.190 nan 0.000 0.434 609 T N 3.761 118.425 114.554 0.183 0.000 2.693 609 T HA 0.436 4.788 4.350 0.003 0.000 0.304 609 T C -0.578 174.227 174.700 0.174 0.000 1.471 609 T CA -0.711 61.441 62.100 0.086 0.000 0.993 609 T CB 1.491 70.294 68.868 -0.108 0.000 1.554 609 T HN 0.838 nan 8.240 nan 0.000 0.496 610 M N 1.666 121.321 119.600 0.092 0.000 2.252 610 M HA 0.347 4.829 4.480 0.003 0.000 0.321 610 M C 0.436 176.848 176.300 0.186 0.000 1.070 610 M CA -0.093 55.266 55.300 0.098 0.000 1.143 610 M CB -0.083 32.539 32.600 0.037 0.000 1.498 610 M HN 0.645 nan 8.290 nan 0.000 0.445 611 E N 2.069 122.345 120.200 0.126 0.000 2.373 611 E HA 0.452 4.804 4.350 0.003 0.000 0.263 611 E C -2.492 174.185 176.600 0.128 0.000 1.073 611 E CA -1.792 54.685 56.400 0.128 0.000 0.894 611 E CB -0.171 29.537 29.700 0.012 0.000 1.008 611 E HN 0.504 nan 8.360 nan 0.000 0.420 612 P HA -0.107 nan 4.420 nan 0.000 0.273 612 P C 0.022 177.349 177.300 0.045 0.000 1.258 612 P CA -0.376 62.797 63.100 0.121 0.000 0.802 612 P CB 0.276 32.085 31.700 0.181 0.000 1.040 613 C N 0.000 119.312 119.300 0.021 0.000 2.653 613 C HA 0.000 4.462 4.460 0.003 0.000 0.325 613 C CA 0.000 59.018 59.018 0.001 0.000 1.963 613 C CB 0.000 27.745 27.740 0.009 0.000 2.134 613 C HN 0.000 nan 8.230 nan 0.000 0.568