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 1t70_1_B DATA FIRST_RESID 301 DATA SEQUENCE MRVLFIGDVF GQPGRRVLQN HLPTIRPQFD FVIVNMENSA GGFGMHRDAA DATA SEQUENCE RGALEAGAGC LTLGNHAWHH KDIYPMLSED TYPIVRPLNY ADPGTPGVGW DATA SEQUENCE RTFDVNGEKL TVVNLLGRVF MEAVDNPFRT MDALLERDDL GTVFVDFHAE DATA SEQUENCE ATSEKEAMGW HLAGRVAAVI GTHTHVPTAD TRILKGGTAY QTDAGFTGPH DATA SEQUENCE DSIIGSAIEG PLQRFLTERP HRYGVAEGRA ELNGVALHFE GGKATAAERY DATA SEQUENCE RFIED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.452 176.300 0.254 0.000 1.140 301 M CA 0.000 55.470 55.300 0.284 0.000 0.988 301 M CB 0.000 32.741 32.600 0.235 0.000 1.302 302 R N 1.883 122.469 120.500 0.145 0.000 2.239 302 R HA 0.606 4.946 4.340 0.000 0.000 0.332 302 R C -0.425 176.008 176.300 0.222 0.000 0.988 302 R CA -0.246 55.891 56.100 0.062 0.000 0.859 302 R CB 1.963 32.214 30.300 -0.081 0.000 1.148 302 R HN 0.217 nan 8.270 nan 0.000 0.482 303 V N 2.363 122.325 119.914 0.080 0.000 2.735 303 V HA 0.639 4.760 4.120 0.000 0.000 0.310 303 V C -1.301 174.649 176.094 -0.240 0.000 1.061 303 V CA -1.120 61.191 62.300 0.019 0.000 0.913 303 V CB 1.955 33.832 31.823 0.091 0.000 1.005 303 V HN 0.589 nan 8.190 nan 0.000 0.428 304 L N 5.632 126.499 121.223 -0.592 0.000 2.322 304 L HA 0.701 5.041 4.340 0.000 0.000 0.281 304 L C -1.033 175.657 176.870 -0.301 0.000 1.014 304 L CA -0.402 53.997 54.840 -0.734 0.000 0.815 304 L CB 1.462 42.646 42.059 -1.457 0.000 1.247 304 L HN 0.816 nan 8.230 nan 0.000 0.421 305 F N 6.093 125.906 119.950 -0.228 0.000 2.427 305 F HA 0.668 5.195 4.527 0.000 0.000 0.346 305 F C -0.800 174.965 175.800 -0.058 0.000 1.120 305 F CA -0.632 57.291 58.000 -0.128 0.000 1.033 305 F CB 0.896 39.946 39.000 0.084 0.000 1.126 305 F HN 0.340 nan 8.300 nan 0.000 0.462 306 I N 5.714 125.749 120.570 -0.891 0.000 2.404 306 I HA 0.395 4.565 4.170 0.000 0.000 0.293 306 I C 0.755 176.361 176.117 -0.851 0.000 0.992 306 I CA -0.842 60.078 61.300 -0.633 0.000 1.149 306 I CB 1.529 39.306 38.000 -0.372 0.000 1.315 306 I HN 0.761 nan 8.210 nan 0.000 0.446 307 G N 3.154 111.701 108.800 -0.421 0.000 2.651 307 G HA2 0.113 4.073 3.960 0.000 0.000 0.260 307 G HA3 0.113 4.073 3.960 0.000 0.000 0.260 307 G C -0.571 174.284 174.900 -0.074 0.000 1.216 307 G CA -0.501 44.496 45.100 -0.171 0.000 0.913 307 G HN 0.687 nan 8.290 nan 0.000 0.535 308 D N -0.436 120.022 120.400 0.095 0.000 3.941 308 D HA 0.038 4.679 4.640 0.000 0.000 0.225 308 D C 0.508 176.807 176.300 -0.001 0.000 1.298 308 D CA 0.449 54.525 54.000 0.128 0.000 0.835 308 D CB 0.116 41.088 40.800 0.285 0.000 1.205 308 D HN 0.098 nan 8.370 nan 0.000 0.644 309 V N 3.654 123.527 119.914 -0.068 0.000 2.470 309 V HA 0.073 4.193 4.120 0.000 0.000 0.276 309 V C 0.143 176.180 176.094 -0.095 0.000 1.040 309 V CA -0.150 62.068 62.300 -0.137 0.000 1.008 309 V CB 0.176 31.906 31.823 -0.155 0.000 0.990 309 V HN 0.374 nan 8.190 nan 0.000 0.477 310 F N 5.172 124.947 119.950 -0.293 0.000 2.325 310 F HA 0.653 5.180 4.527 0.000 0.000 0.369 310 F C 0.897 176.589 175.800 -0.181 0.000 1.095 310 F CA 0.642 58.512 58.000 -0.218 0.000 1.082 310 F CB 0.715 39.586 39.000 -0.214 0.000 1.289 310 F HN 0.836 nan 8.300 nan 0.000 0.462 311 G N 4.314 112.958 108.800 -0.260 0.000 2.633 311 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 311 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 311 G C 0.698 175.568 174.900 -0.050 0.000 1.310 311 G CA 0.435 45.460 45.100 -0.126 0.000 0.914 311 G HN 0.634 nan 8.290 nan 0.000 0.569 312 Q N 0.638 120.435 119.800 -0.005 0.000 2.061 312 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 312 Q C 0.160 176.152 176.000 -0.013 0.000 0.984 312 Q CA 2.399 58.202 55.803 -0.001 0.000 0.846 312 Q CB -0.652 28.098 28.738 0.019 0.000 0.902 312 Q HN 0.511 nan 8.270 nan 0.000 0.421 313 P HA -0.177 nan 4.420 nan 0.000 0.215 313 P C 1.197 178.458 177.300 -0.066 0.000 1.157 313 P CA 1.949 65.036 63.100 -0.022 0.000 0.874 313 P CB -0.372 31.322 31.700 -0.011 0.000 0.790 314 G N -0.314 108.427 108.800 -0.098 0.000 2.421 314 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 314 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 314 G C 1.701 176.529 174.900 -0.119 0.000 1.171 314 G CA 0.567 45.571 45.100 -0.160 0.000 0.775 314 G HN 0.201 nan 8.290 nan 0.000 0.543 315 R N -0.295 120.147 120.500 -0.097 0.000 2.096 315 R HA 0.014 4.354 4.340 0.000 0.000 0.235 315 R C 2.673 178.937 176.300 -0.060 0.000 1.127 315 R CA 1.005 57.052 56.100 -0.088 0.000 0.968 315 R CB -0.238 30.016 30.300 -0.078 0.000 0.861 315 R HN 0.258 nan 8.270 nan 0.000 0.440 316 R N 0.598 121.074 120.500 -0.040 0.000 2.075 316 R HA -0.137 4.204 4.340 0.000 0.000 0.230 316 R C 2.120 178.414 176.300 -0.009 0.000 1.140 316 R CA 2.099 58.188 56.100 -0.018 0.000 0.928 316 R CB -0.372 29.925 30.300 -0.005 0.000 0.834 316 R HN 0.083 nan 8.270 nan 0.000 0.429 317 V N 1.832 121.744 119.914 -0.004 0.000 2.287 317 V HA -0.287 3.834 4.120 0.000 0.000 0.248 317 V C 2.606 178.704 176.094 0.007 0.000 1.053 317 V CA 1.923 64.243 62.300 0.033 0.000 1.027 317 V CB -0.918 30.931 31.823 0.044 0.000 0.646 317 V HN 0.392 nan 8.190 nan 0.000 0.447 318 L N -0.170 121.030 121.223 -0.038 0.000 2.013 318 L HA -0.315 4.025 4.340 0.000 0.000 0.212 318 L C 2.806 179.638 176.870 -0.062 0.000 1.073 318 L CA 2.242 57.045 54.840 -0.062 0.000 0.753 318 L CB -0.302 41.697 42.059 -0.100 0.000 0.890 318 L HN 0.441 nan 8.230 nan 0.000 0.432 319 Q N -1.048 118.718 119.800 -0.057 0.000 2.378 319 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 319 Q C 1.588 177.557 176.000 -0.052 0.000 0.954 319 Q CA 0.964 56.732 55.803 -0.059 0.000 0.901 319 Q CB 0.114 28.822 28.738 -0.050 0.000 0.981 319 Q HN 0.535 nan 8.270 nan 0.000 0.483 320 N N -0.783 117.898 118.700 -0.031 0.000 2.439 320 N HA -0.067 4.674 4.740 0.000 0.000 0.176 320 N C 1.338 176.810 175.510 -0.063 0.000 1.029 320 N CA 0.806 53.838 53.050 -0.031 0.000 0.886 320 N CB -0.016 38.475 38.487 0.008 0.000 1.057 320 N HN 0.282 nan 8.380 nan 0.000 0.437 321 H N 1.006 119.962 119.070 -0.190 0.000 2.329 321 H HA 0.154 4.710 4.556 0.001 0.000 0.306 321 H C 2.083 177.270 175.328 -0.235 0.000 1.062 321 H CA 0.388 56.253 56.048 -0.305 0.000 1.364 321 H CB 0.067 29.551 29.762 -0.464 0.000 1.409 321 H HN 0.002 nan 8.280 nan 0.000 0.519 322 L N 1.519 122.667 121.223 -0.125 0.000 2.054 322 L HA -0.174 4.166 4.340 0.000 0.000 0.220 322 L C -0.609 176.137 176.870 -0.206 0.000 1.081 322 L CA 1.900 56.638 54.840 -0.170 0.000 0.780 322 L CB -1.295 40.677 42.059 -0.145 0.000 0.893 322 L HN 0.326 nan 8.230 nan 0.000 0.438 323 P HA -0.144 nan 4.420 nan 0.000 0.222 323 P C 1.379 178.563 177.300 -0.194 0.000 1.147 323 P CA 1.924 64.926 63.100 -0.164 0.000 0.790 323 P CB -0.378 31.245 31.700 -0.129 0.000 0.780 324 T N -2.375 112.009 114.554 -0.283 0.000 3.055 324 T HA -0.015 4.335 4.350 0.000 0.000 0.265 324 T C 1.656 176.183 174.700 -0.289 0.000 1.111 324 T CA 0.663 62.580 62.100 -0.305 0.000 1.118 324 T CB -0.953 67.656 68.868 -0.431 0.000 0.909 324 T HN 0.320 nan 8.240 nan 0.000 0.501 325 I N -3.929 116.469 120.570 -0.288 0.000 4.338 325 I HA 0.533 4.703 4.170 0.000 0.000 0.329 325 I C 2.140 178.210 176.117 -0.079 0.000 1.378 325 I CA -0.763 60.414 61.300 -0.205 0.000 1.170 325 I CB 0.137 37.987 38.000 -0.251 0.000 1.206 325 I HN -0.136 nan 8.210 nan 0.000 0.432 326 R N 2.737 123.183 120.500 -0.091 0.000 2.103 326 R HA -0.054 4.286 4.340 0.000 0.000 0.242 326 R C -0.566 175.724 176.300 -0.017 0.000 1.142 326 R CA 2.147 58.228 56.100 -0.032 0.000 0.960 326 R CB -1.719 28.521 30.300 -0.099 0.000 0.858 326 R HN 0.309 nan 8.270 nan 0.000 0.439 327 P HA -0.103 nan 4.420 nan 0.000 0.218 327 P C 0.626 177.841 177.300 -0.142 0.000 1.148 327 P CA 1.244 64.288 63.100 -0.094 0.000 0.822 327 P CB -0.156 31.482 31.700 -0.102 0.000 0.784 328 Q N -1.892 117.767 119.800 -0.235 0.000 2.515 328 Q HA 0.041 4.381 4.340 0.000 0.000 0.214 328 Q C -0.176 175.362 176.000 -0.769 0.000 0.971 328 Q CA 0.476 55.992 55.803 -0.479 0.000 0.952 328 Q CB -0.310 28.074 28.738 -0.591 0.000 0.999 328 Q HN 0.302 nan 8.270 nan 0.000 0.524 329 F N -1.247 118.623 119.950 -0.134 0.000 2.620 329 F HA 0.251 4.778 4.527 0.000 0.000 0.320 329 F C 0.638 176.392 175.800 -0.076 0.000 1.069 329 F CA -1.163 56.766 58.000 -0.118 0.000 0.953 329 F CB 1.542 40.459 39.000 -0.137 0.000 1.322 329 F HN -0.238 nan 8.300 nan 0.000 0.479 330 D N 0.076 120.595 120.400 0.199 0.000 2.380 330 D HA 0.098 4.738 4.640 0.000 0.000 0.212 330 D C -0.602 175.813 176.300 0.192 0.000 1.021 330 D CA 1.104 55.195 54.000 0.151 0.000 0.884 330 D CB 0.876 41.772 40.800 0.160 0.000 1.001 330 D HN 0.188 nan 8.370 nan 0.000 0.506 331 F N 0.370 120.330 119.950 0.015 0.000 2.641 331 F HA 0.374 4.901 4.527 0.000 0.000 0.308 331 F C -1.703 173.999 175.800 -0.163 0.000 1.105 331 F CA -0.867 57.084 58.000 -0.083 0.000 0.964 331 F CB 1.819 40.772 39.000 -0.079 0.000 1.294 331 F HN -0.427 nan 8.300 nan 0.000 0.442 332 V N 6.054 125.698 119.914 -0.450 0.000 2.569 332 V HA 0.473 4.593 4.120 0.000 0.000 0.301 332 V C -0.478 175.440 176.094 -0.293 0.000 1.044 332 V CA -0.651 61.445 62.300 -0.339 0.000 0.874 332 V CB 1.777 33.367 31.823 -0.389 0.000 1.002 332 V HN 0.557 nan 8.190 nan 0.000 0.424 333 I N 5.036 125.524 120.570 -0.136 0.000 2.359 333 I HA 0.597 4.767 4.170 0.000 0.000 0.294 333 I C -0.624 175.384 176.117 -0.182 0.000 0.987 333 I CA -0.776 60.485 61.300 -0.065 0.000 1.225 333 I CB 1.869 39.853 38.000 -0.026 0.000 1.366 333 I HN 0.259 nan 8.210 nan 0.000 0.466 334 V N 5.625 125.443 119.914 -0.161 0.000 2.588 334 V HA 0.314 4.434 4.120 0.000 0.000 0.304 334 V C -0.149 175.868 176.094 -0.128 0.000 1.042 334 V CA -0.824 61.327 62.300 -0.249 0.000 0.877 334 V CB 1.999 33.690 31.823 -0.219 0.000 0.996 334 V HN 0.704 nan 8.190 nan 0.000 0.425 335 N N 5.294 123.897 118.700 -0.162 0.000 2.422 335 N HA 0.314 5.054 4.740 0.000 0.000 0.264 335 N C -0.137 175.351 175.510 -0.038 0.000 1.063 335 N CA -0.312 52.749 53.050 0.018 0.000 0.959 335 N CB 1.348 39.935 38.487 0.167 0.000 1.087 335 N HN 0.588 nan 8.380 nan 0.000 0.483 336 M N 2.990 122.561 119.600 -0.048 0.000 2.692 336 M HA 0.056 4.536 4.480 0.000 0.000 0.372 336 M C 1.099 177.340 176.300 -0.099 0.000 1.192 336 M CA -0.044 55.195 55.300 -0.102 0.000 0.928 336 M CB -0.214 32.295 32.600 -0.151 0.000 1.366 336 M HN 0.627 nan 8.290 nan 0.000 0.517 337 E N 0.818 120.999 120.200 -0.032 0.000 2.333 337 E HA -0.123 4.227 4.350 0.000 0.000 0.198 337 E C 0.749 177.336 176.600 -0.021 0.000 1.007 337 E CA 1.345 57.730 56.400 -0.025 0.000 0.845 337 E CB 0.089 29.789 29.700 -0.000 0.000 0.766 337 E HN 0.348 nan 8.360 nan 0.000 0.507 338 N N -0.136 118.510 118.700 -0.090 0.000 2.197 338 N HA 0.127 4.868 4.740 0.000 0.000 0.228 338 N C 0.509 175.764 175.510 -0.425 0.000 1.212 338 N CA 0.249 53.092 53.050 -0.346 0.000 0.883 338 N CB 0.849 39.076 38.487 -0.432 0.000 1.107 338 N HN 0.028 nan 8.380 nan 0.000 0.519 339 S N 1.337 116.870 115.700 -0.278 0.000 2.368 339 S HA -0.131 4.339 4.470 0.000 0.000 0.226 339 S C 1.226 175.654 174.600 -0.286 0.000 1.044 339 S CA 1.092 59.115 58.200 -0.294 0.000 1.062 339 S CB -0.113 62.884 63.200 -0.338 0.000 0.931 339 S HN 0.500 nan 8.310 nan 0.000 0.440 340 A N 0.825 123.508 122.820 -0.229 0.000 2.671 340 A HA 0.528 4.848 4.320 0.000 0.000 0.306 340 A C 1.245 178.840 177.584 0.018 0.000 1.473 340 A CA 0.156 52.207 52.037 0.024 0.000 1.155 340 A CB -1.138 17.965 19.000 0.171 0.000 1.123 340 A HN 0.867 nan 8.150 nan 0.000 0.545 341 G N 1.084 109.865 108.800 -0.032 0.000 2.296 341 G HA2 0.081 4.041 3.960 0.000 0.000 0.282 341 G HA3 0.081 4.041 3.960 0.000 0.000 0.282 341 G C 1.511 176.202 174.900 -0.349 0.000 1.014 341 G CA 1.144 46.204 45.100 -0.066 0.000 0.812 341 G HN 2.592 nan 8.290 nan 0.000 0.508 342 G N -2.610 105.718 108.800 -0.787 0.000 2.195 342 G HA2 -0.082 3.878 3.960 0.000 0.000 0.246 342 G HA3 -0.082 3.878 3.960 0.000 0.000 0.246 342 G C 0.132 174.105 174.900 -1.544 0.000 0.984 342 G CA 0.399 44.503 45.100 -1.660 0.000 0.633 342 G HN 1.413 nan 8.290 nan 0.000 0.525 343 F N 0.532 120.256 119.950 -0.377 0.000 2.617 343 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 343 F C 0.844 176.591 175.800 -0.087 0.000 1.179 343 F CA -0.014 57.783 58.000 -0.338 0.000 0.965 343 F CB 1.642 40.484 39.000 -0.263 0.000 1.232 343 F HN 1.106 nan 8.300 nan 0.000 0.461 344 G N 2.549 111.402 108.800 0.089 0.000 2.750 344 G HA2 -0.142 3.818 3.960 0.000 0.000 0.228 344 G HA3 -0.142 3.818 3.960 0.000 0.000 0.228 344 G C -1.146 173.721 174.900 -0.055 0.000 1.367 344 G CA -0.270 44.880 45.100 0.083 0.000 0.871 344 G HN 0.840 nan 8.290 nan 0.000 0.560 345 M N 1.327 120.862 119.600 -0.109 0.000 2.393 345 M HA 0.596 5.076 4.480 0.000 0.000 0.299 345 M C 0.119 176.208 176.300 -0.352 0.000 1.103 345 M CA -0.972 54.159 55.300 -0.281 0.000 0.910 345 M CB 1.597 34.035 32.600 -0.270 0.000 1.659 345 M HN 1.087 nan 8.290 nan 0.000 0.445 346 H N 1.949 120.748 119.070 -0.453 0.000 2.693 346 H HA 0.443 4.999 4.556 0.000 0.000 0.348 346 H C 0.018 175.140 175.328 -0.344 0.000 1.222 346 H CA -0.884 54.799 56.048 -0.608 0.000 1.270 346 H CB 1.055 30.265 29.762 -0.919 0.000 1.798 346 H HN 0.864 nan 8.280 nan 0.000 0.592 347 R N -0.161 120.304 120.500 -0.058 0.000 2.103 347 R HA -0.170 4.171 4.340 0.000 0.000 0.242 347 R C 0.833 177.115 176.300 -0.030 0.000 1.142 347 R CA 2.311 58.354 56.100 -0.096 0.000 0.960 347 R CB -0.185 30.112 30.300 -0.005 0.000 0.858 347 R HN 0.627 nan 8.270 nan 0.000 0.439 348 D N 0.105 120.602 120.400 0.161 0.000 2.117 348 D HA -0.138 4.503 4.640 0.000 0.000 0.197 348 D C 1.747 178.034 176.300 -0.021 0.000 0.987 348 D CA 1.481 55.556 54.000 0.125 0.000 0.829 348 D CB -0.388 40.535 40.800 0.205 0.000 0.961 348 D HN 0.386 nan 8.370 nan 0.000 0.460 349 A N 1.229 123.896 122.820 -0.255 0.000 1.859 349 A HA -0.172 4.148 4.320 0.000 0.000 0.217 349 A C 2.354 179.787 177.584 -0.252 0.000 1.198 349 A CA 2.890 54.680 52.037 -0.412 0.000 0.629 349 A CB -1.078 17.460 19.000 -0.770 0.000 0.830 349 A HN 0.256 nan 8.150 nan 0.000 0.446 350 A N -0.710 121.949 122.820 -0.269 0.000 1.908 350 A HA -0.197 4.123 4.320 0.000 0.000 0.218 350 A C 2.291 179.838 177.584 -0.061 0.000 1.181 350 A CA 1.902 53.813 52.037 -0.209 0.000 0.627 350 A CB -0.559 18.199 19.000 -0.404 0.000 0.818 350 A HN 0.585 nan 8.150 nan 0.000 0.445 351 R N -0.585 119.908 120.500 -0.011 0.000 2.070 351 R HA -0.128 4.212 4.340 0.000 0.000 0.233 351 R C 2.334 178.636 176.300 0.003 0.000 1.137 351 R CA 1.787 57.929 56.100 0.071 0.000 0.945 351 R CB -0.889 29.460 30.300 0.081 0.000 0.845 351 R HN 0.446 nan 8.270 nan 0.000 0.430 352 G N 0.060 108.842 108.800 -0.030 0.000 2.469 352 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 352 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 352 G C 1.516 176.376 174.900 -0.068 0.000 1.150 352 G CA 1.044 46.116 45.100 -0.046 0.000 0.763 352 G HN 0.537 nan 8.290 nan 0.000 0.561 353 A N 0.744 123.512 122.820 -0.087 0.000 1.845 353 A HA 0.059 4.379 4.320 0.000 0.000 0.215 353 A C 2.470 179.992 177.584 -0.103 0.000 1.195 353 A CA 1.480 53.452 52.037 -0.108 0.000 0.616 353 A CB -0.583 18.342 19.000 -0.124 0.000 0.832 353 A HN 0.344 nan 8.150 nan 0.000 0.443 354 L N -0.916 120.265 121.223 -0.071 0.000 2.042 354 L HA -0.222 4.118 4.340 0.000 0.000 0.210 354 L C 2.644 179.465 176.870 -0.081 0.000 1.076 354 L CA 1.825 56.621 54.840 -0.073 0.000 0.749 354 L CB -0.582 41.471 42.059 -0.009 0.000 0.893 354 L HN 0.466 nan 8.230 nan 0.000 0.432 355 E N 0.563 120.728 120.200 -0.057 0.000 2.160 355 E HA -0.200 4.150 4.350 0.000 0.000 0.195 355 E C 1.988 178.541 176.600 -0.078 0.000 0.991 355 E CA 1.305 57.670 56.400 -0.058 0.000 0.810 355 E CB -0.052 29.624 29.700 -0.040 0.000 0.742 355 E HN 0.411 nan 8.360 nan 0.000 0.466 356 A N -1.064 121.701 122.820 -0.092 0.000 2.208 356 A HA 0.352 4.672 4.320 0.000 0.000 0.209 356 A C 1.703 179.206 177.584 -0.134 0.000 1.161 356 A CA 0.952 52.924 52.037 -0.107 0.000 0.782 356 A CB -0.267 18.667 19.000 -0.108 0.000 0.816 356 A HN 0.459 nan 8.150 nan 0.000 0.477 357 G N -2.462 106.248 108.800 -0.151 0.000 2.175 357 G HA2 0.200 4.161 3.960 0.000 0.000 0.182 357 G HA3 0.200 4.161 3.960 0.000 0.000 0.182 357 G C 0.282 175.022 174.900 -0.267 0.000 1.003 357 G CA -0.009 44.977 45.100 -0.190 0.000 0.666 357 G HN 1.420 nan 8.290 nan 0.000 0.506 358 A N 0.443 123.111 122.820 -0.253 0.000 2.454 358 A HA 0.676 4.996 4.320 0.000 0.000 0.260 358 A C 1.518 178.856 177.584 -0.410 0.000 1.106 358 A CA 1.267 53.119 52.037 -0.309 0.000 0.780 358 A CB 0.804 19.672 19.000 -0.220 0.000 1.044 358 A HN 1.412 nan 8.150 nan 0.000 0.498 359 G N 0.335 108.716 108.800 -0.698 0.000 2.719 359 G HA2 0.293 4.253 3.960 0.000 0.000 0.211 359 G HA3 0.293 4.253 3.960 0.000 0.000 0.211 359 G C 0.310 174.845 174.900 -0.608 0.000 1.140 359 G CA 0.933 45.401 45.100 -1.054 0.000 0.790 359 G HN 0.997 nan 8.290 nan 0.000 0.529 360 C N 0.368 119.482 119.300 -0.311 0.000 2.782 360 C HA 0.736 5.196 4.460 0.000 0.000 0.328 360 C C -1.885 173.112 174.990 0.013 0.000 1.145 360 C CA -1.019 57.987 59.018 -0.019 0.000 1.358 360 C CB 0.960 28.774 27.740 0.123 0.000 1.841 360 C HN 0.039 nan 8.230 nan 0.000 0.477 361 L N 5.495 126.757 121.223 0.065 0.000 2.316 361 L HA 0.578 4.918 4.340 0.000 0.000 0.280 361 L C 0.844 177.753 176.870 0.065 0.000 1.006 361 L CA 0.260 55.114 54.840 0.024 0.000 0.836 361 L CB 1.502 43.548 42.059 -0.021 0.000 1.221 361 L HN 0.920 nan 8.230 nan 0.000 0.418 362 T N 1.234 115.844 114.554 0.093 0.000 2.929 362 T HA 0.860 5.210 4.350 0.000 0.000 0.284 362 T C 0.454 175.177 174.700 0.039 0.000 1.014 362 T CA -0.618 61.553 62.100 0.119 0.000 1.051 362 T CB 1.721 70.740 68.868 0.251 0.000 1.028 362 T HN 0.302 nan 8.240 nan 0.000 0.485 363 L N 0.559 121.770 121.223 -0.021 0.000 2.867 363 L HA 0.906 5.246 4.340 0.000 0.000 0.235 363 L C 1.149 177.877 176.870 -0.236 0.000 2.007 363 L CA -0.684 54.078 54.840 -0.130 0.000 2.313 363 L CB 0.643 42.569 42.059 -0.222 0.000 2.475 363 L HN 1.045 nan 8.230 nan 0.000 0.585 364 G N -1.268 107.321 108.800 -0.350 0.000 2.491 364 G HA2 -0.093 3.868 3.960 0.000 0.000 0.183 364 G HA3 -0.093 3.868 3.960 0.000 0.000 0.183 364 G C -0.029 174.628 174.900 -0.404 0.000 1.221 364 G CA 0.213 44.970 45.100 -0.572 0.000 0.996 364 G HN 0.364 nan 8.290 nan 0.000 0.474 365 N N 0.204 118.600 118.700 -0.505 0.000 2.157 365 N HA -0.212 4.528 4.740 0.000 0.000 0.198 365 N C 1.350 176.725 175.510 -0.225 0.000 0.987 365 N CA 2.367 55.258 53.050 -0.266 0.000 0.899 365 N CB -0.481 37.840 38.487 -0.276 0.000 1.077 365 N HN 0.630 nan 8.380 nan 0.000 0.586 366 H N -0.407 118.624 119.070 -0.067 0.000 2.568 366 H HA 0.409 4.965 4.556 0.000 0.000 0.302 366 H C 1.422 176.700 175.328 -0.082 0.000 1.065 366 H CA 0.165 56.151 56.048 -0.104 0.000 1.140 366 H CB 0.166 29.803 29.762 -0.208 0.000 1.474 366 H HN 0.346 nan 8.280 nan 0.000 0.545 367 A N 0.262 122.971 122.820 -0.184 0.000 2.032 367 A HA -0.194 4.126 4.320 0.000 0.000 0.221 367 A C 0.761 177.966 177.584 -0.632 0.000 1.165 367 A CA 1.199 52.894 52.037 -0.569 0.000 0.645 367 A CB -0.465 17.935 19.000 -1.000 0.000 0.807 367 A HN 0.651 nan 8.150 nan 0.000 0.453 368 W N -2.155 119.220 121.300 0.124 0.000 2.926 368 W HA 0.366 5.026 4.660 0.000 0.000 0.419 368 W C 1.256 177.883 176.519 0.180 0.000 0.993 368 W CA -0.470 56.901 57.345 0.043 0.000 2.025 368 W CB -0.432 29.032 29.460 0.007 0.000 1.152 368 W HN 0.381 nan 8.180 nan 0.000 0.659 369 H N -0.925 118.288 119.070 0.239 0.000 2.535 369 H HA 0.010 4.566 4.556 0.000 0.000 0.273 369 H C 0.270 175.699 175.328 0.169 0.000 0.983 369 H CA 0.859 57.033 56.048 0.211 0.000 1.238 369 H CB 0.519 30.413 29.762 0.221 0.000 1.412 369 H HN 0.017 nan 8.280 nan 0.000 0.562 370 H N 1.565 120.750 119.070 0.193 0.000 2.469 370 H HA 0.039 4.596 4.556 0.000 0.000 0.342 370 H C 0.921 176.325 175.328 0.128 0.000 1.115 370 H CA -0.480 55.650 56.048 0.135 0.000 1.204 370 H CB 1.523 31.354 29.762 0.115 0.000 1.492 370 H HN 0.108 nan 8.280 nan 0.000 0.499 371 K N 3.118 123.458 120.400 -0.100 0.000 2.442 371 K HA -0.108 4.212 4.320 0.000 0.000 0.198 371 K C 0.027 176.793 176.600 0.275 0.000 1.044 371 K CA 1.016 57.383 56.287 0.133 0.000 0.948 371 K CB 0.114 32.622 32.500 0.012 0.000 0.762 371 K HN 0.415 nan 8.250 nan 0.000 0.472 372 D N 1.070 121.729 120.400 0.432 0.000 2.317 372 D HA 0.046 4.686 4.640 0.000 0.000 0.211 372 D C 1.840 178.210 176.300 0.116 0.000 0.966 372 D CA 0.421 54.585 54.000 0.273 0.000 0.876 372 D CB -0.133 40.807 40.800 0.234 0.000 0.927 372 D HN 0.266 nan 8.370 nan 0.000 0.519 373 I N 0.132 120.728 120.570 0.043 0.000 2.286 373 I HA -0.292 3.878 4.170 0.000 0.000 0.248 373 I C 1.776 177.843 176.117 -0.085 0.000 1.115 373 I CA 0.974 62.204 61.300 -0.117 0.000 1.392 373 I CB -0.261 37.587 38.000 -0.253 0.000 1.065 373 I HN -0.004 nan 8.210 nan 0.000 0.418 374 Y N 0.797 121.203 120.300 0.177 0.000 2.089 374 Y HA -0.129 4.422 4.550 0.000 0.000 0.282 374 Y C -0.059 175.909 175.900 0.113 0.000 1.139 374 Y CA 1.157 59.352 58.100 0.159 0.000 1.123 374 Y CB -2.485 36.047 38.460 0.121 0.000 0.980 374 Y HN 0.185 nan 8.280 nan 0.000 0.493 375 P HA -0.196 nan 4.420 nan 0.000 0.216 375 P C 1.473 178.864 177.300 0.151 0.000 1.150 375 P CA 1.911 65.114 63.100 0.171 0.000 0.837 375 P CB -0.140 31.648 31.700 0.147 0.000 0.786 376 M N -0.949 118.720 119.600 0.115 0.000 2.117 376 M HA -0.112 4.369 4.480 0.000 0.000 0.262 376 M C 2.394 178.781 176.300 0.145 0.000 1.065 376 M CA 1.720 57.088 55.300 0.114 0.000 1.114 376 M CB -0.779 31.759 32.600 -0.104 0.000 1.361 376 M HN -0.119 nan 8.290 nan 0.000 0.408 377 L N -1.275 120.011 121.223 0.106 0.000 2.156 377 L HA -0.145 4.195 4.340 0.000 0.000 0.208 377 L C 2.684 179.630 176.870 0.126 0.000 1.095 377 L CA 0.799 55.708 54.840 0.114 0.000 0.770 377 L CB -0.599 41.538 42.059 0.129 0.000 0.914 377 L HN 0.320 nan 8.230 nan 0.000 0.439 378 S N 0.469 116.254 115.700 0.141 0.000 2.357 378 S HA -0.179 4.291 4.470 0.000 0.000 0.221 378 S C 1.542 176.199 174.600 0.095 0.000 1.031 378 S CA 1.167 59.438 58.200 0.119 0.000 0.982 378 S CB -0.104 63.171 63.200 0.126 0.000 0.853 378 S HN 0.614 nan 8.310 nan 0.000 0.458 379 E N 1.032 121.298 120.200 0.110 0.000 2.365 379 E HA 0.033 4.384 4.350 0.000 0.000 0.188 379 E C -0.241 176.409 176.600 0.083 0.000 1.102 379 E CA 0.169 56.623 56.400 0.091 0.000 0.927 379 E CB -0.701 29.062 29.700 0.104 0.000 1.073 379 E HN 0.319 nan 8.360 nan 0.000 0.467 380 D N 2.072 122.523 120.400 0.086 0.000 6.610 380 D HA -0.214 4.427 4.640 0.000 0.000 0.176 380 D C 0.508 176.833 176.300 0.042 0.000 1.245 380 D CA 1.492 55.534 54.000 0.070 0.000 0.811 380 D CB -0.354 40.467 40.800 0.035 0.000 1.423 380 D HN 0.486 nan 8.370 nan 0.000 0.787 381 T N -1.000 113.583 114.554 0.050 0.000 3.115 381 T HA 0.083 4.433 4.350 0.000 0.000 0.256 381 T C 0.820 175.472 174.700 -0.079 0.000 0.970 381 T CA -0.338 61.719 62.100 -0.072 0.000 1.010 381 T CB -0.310 68.426 68.868 -0.220 0.000 1.151 381 T HN 0.147 nan 8.240 nan 0.000 0.479 382 Y N 3.907 124.220 120.300 0.021 0.000 2.346 382 Y HA 0.412 4.962 4.550 0.000 0.000 0.330 382 Y C -2.110 173.820 175.900 0.050 0.000 1.178 382 Y CA -2.315 55.798 58.100 0.022 0.000 1.331 382 Y CB 0.280 38.740 38.460 0.002 0.000 1.253 382 Y HN 0.089 nan 8.280 nan 0.000 0.529 383 P HA 0.198 nan 4.420 nan 0.000 0.244 383 P C -0.726 176.711 177.300 0.228 0.000 1.769 383 P CA 0.502 63.764 63.100 0.269 0.000 1.102 383 P CB -0.258 31.633 31.700 0.319 0.000 1.937 384 I N 2.026 122.696 120.570 0.167 0.000 2.441 384 I HA 0.359 4.529 4.170 0.000 0.000 0.295 384 I C 0.029 176.199 176.117 0.089 0.000 0.994 384 I CA -1.105 60.254 61.300 0.097 0.000 1.144 384 I CB 2.486 40.502 38.000 0.027 0.000 1.314 384 I HN -0.074 nan 8.210 nan 0.000 0.445 385 V N 5.958 125.927 119.914 0.092 0.000 2.487 385 V HA 0.523 4.643 4.120 0.000 0.000 0.298 385 V C -0.305 175.820 176.094 0.051 0.000 1.028 385 V CA -0.714 61.645 62.300 0.098 0.000 0.860 385 V CB 1.807 33.736 31.823 0.175 0.000 0.991 385 V HN 0.819 nan 8.190 nan 0.000 0.427 386 R N 4.828 125.353 120.500 0.042 0.000 2.875 386 R HA 0.780 5.120 4.340 0.000 0.000 0.251 386 R C -3.070 173.301 176.300 0.118 0.000 1.123 386 R CA -2.614 53.485 56.100 -0.001 0.000 1.064 386 R CB -0.511 29.711 30.300 -0.131 0.000 1.205 386 R HN 0.297 nan 8.270 nan 0.000 0.503 387 P HA -0.081 nan 4.420 nan 0.000 0.260 387 P C 0.058 177.478 177.300 0.200 0.000 1.172 387 P CA 0.122 63.285 63.100 0.105 0.000 0.760 387 P CB 0.373 32.010 31.700 -0.105 0.000 0.773 388 L N 4.981 126.291 121.223 0.144 0.000 2.131 388 L HA -0.048 4.292 4.340 0.000 0.000 0.206 388 L C 1.409 178.363 176.870 0.141 0.000 1.087 388 L CA 1.532 56.483 54.840 0.185 0.000 0.767 388 L CB -0.819 41.346 42.059 0.177 0.000 0.917 388 L HN 0.305 nan 8.230 nan 0.000 0.441 389 N N -1.097 117.624 118.700 0.035 0.000 2.466 389 N HA -0.151 4.589 4.740 0.000 0.000 0.211 389 N C -0.806 174.706 175.510 0.004 0.000 1.256 389 N CA -0.020 53.038 53.050 0.013 0.000 0.840 389 N CB -0.813 37.664 38.487 -0.018 0.000 1.079 389 N HN 0.289 nan 8.380 nan 0.000 0.466 390 Y N 0.932 121.318 120.300 0.144 0.000 2.556 390 Y HA 0.384 4.934 4.550 0.000 0.000 0.352 390 Y C 1.449 177.415 175.900 0.111 0.000 1.006 390 Y CA -1.015 57.173 58.100 0.146 0.000 1.277 390 Y CB 0.974 39.562 38.460 0.214 0.000 1.136 390 Y HN 0.211 nan 8.280 nan 0.000 0.523 391 A N 2.177 125.136 122.820 0.232 0.000 1.972 391 A HA -0.167 4.153 4.320 0.000 0.000 0.219 391 A C 0.914 178.574 177.584 0.125 0.000 1.169 391 A CA 0.941 53.069 52.037 0.151 0.000 0.635 391 A CB -0.542 18.525 19.000 0.111 0.000 0.810 391 A HN 0.735 nan 8.150 nan 0.000 0.446 392 D N -0.363 120.107 120.400 0.117 0.000 2.531 392 D HA 0.121 4.761 4.640 0.000 0.000 0.239 392 D C -1.569 174.770 176.300 0.064 0.000 1.144 392 D CA -1.172 52.865 54.000 0.062 0.000 0.869 392 D CB 0.777 41.584 40.800 0.011 0.000 1.160 392 D HN 0.042 nan 8.370 nan 0.000 0.484 393 P HA -0.005 nan 4.420 nan 0.000 0.218 393 P C 1.074 178.400 177.300 0.043 0.000 1.148 393 P CA 1.064 64.196 63.100 0.054 0.000 0.822 393 P CB 0.198 31.922 31.700 0.041 0.000 0.784 394 G N -0.790 108.021 108.800 0.017 0.000 3.026 394 G HA2 -0.035 3.925 3.960 0.000 0.000 0.208 394 G HA3 -0.035 3.925 3.960 0.000 0.000 0.208 394 G C 0.171 175.066 174.900 -0.008 0.000 1.169 394 G CA 0.042 45.143 45.100 0.002 0.000 0.788 394 G HN 0.286 nan 8.290 nan 0.000 0.533 395 T N 0.925 115.484 114.554 0.007 0.000 2.867 395 T HA 0.354 4.704 4.350 0.000 0.000 0.297 395 T C -2.337 172.416 174.700 0.089 0.000 0.989 395 T CA -1.320 60.776 62.100 -0.006 0.000 1.159 395 T CB 1.319 70.233 68.868 0.077 0.000 0.928 395 T HN -0.077 nan 8.240 nan 0.000 0.538 396 P HA 0.440 nan 4.420 nan 0.000 0.269 396 P C 1.065 178.536 177.300 0.285 0.000 1.215 396 P CA 0.832 64.065 63.100 0.222 0.000 0.780 396 P CB -0.012 31.886 31.700 0.329 0.000 0.898 397 G N 0.032 108.943 108.800 0.184 0.000 2.697 397 G HA2 0.017 3.978 3.960 0.000 0.000 0.240 397 G HA3 0.017 3.978 3.960 0.000 0.000 0.240 397 G C -0.519 174.438 174.900 0.094 0.000 1.346 397 G CA -0.217 44.959 45.100 0.128 0.000 0.887 397 G HN 0.852 nan 8.290 nan 0.000 0.569 398 V N -3.114 116.825 119.914 0.041 0.000 3.001 398 V HA 0.913 5.033 4.120 0.000 0.000 0.314 398 V C 1.172 177.299 176.094 0.054 0.000 1.099 398 V CA 0.478 62.770 62.300 -0.014 0.000 0.989 398 V CB 1.464 33.153 31.823 -0.223 0.000 1.040 398 V HN 2.242 nan 8.190 nan 0.000 0.434 399 G N 1.469 110.349 108.800 0.134 0.000 2.880 399 G HA2 0.277 4.237 3.960 0.000 0.000 0.209 399 G HA3 0.277 4.237 3.960 0.000 0.000 0.209 399 G C 0.179 175.289 174.900 0.349 0.000 1.157 399 G CA 0.554 45.808 45.100 0.258 0.000 0.779 399 G HN 1.109 nan 8.290 nan 0.000 0.539 400 W N -0.934 120.397 121.300 0.052 0.000 3.363 400 W HA 0.743 5.403 4.660 0.000 0.000 0.306 400 W C -1.415 175.090 176.519 -0.024 0.000 1.253 400 W CA -1.681 55.681 57.345 0.029 0.000 1.195 400 W CB 0.501 29.967 29.460 0.011 0.000 1.366 400 W HN -0.218 nan 8.180 nan 0.000 0.551 401 R N 1.506 122.018 120.500 0.019 0.000 2.673 401 R HA 0.594 4.934 4.340 0.000 0.000 0.281 401 R C -0.483 175.613 176.300 -0.341 0.000 0.991 401 R CA -0.599 55.295 56.100 -0.343 0.000 0.896 401 R CB 2.695 32.726 30.300 -0.448 0.000 1.201 401 R HN 0.529 nan 8.270 nan 0.000 0.457 402 T N -0.517 113.774 114.554 -0.438 0.000 2.829 402 T HA 0.674 5.024 4.350 0.000 0.000 0.280 402 T C -0.545 173.822 174.700 -0.555 0.000 0.999 402 T CA -0.559 61.370 62.100 -0.284 0.000 0.983 402 T CB 0.706 69.581 68.868 0.011 0.000 0.968 402 T HN 0.236 nan 8.240 nan 0.000 0.446 403 F N 0.506 120.426 119.950 -0.050 0.000 2.575 403 F HA 0.541 5.068 4.527 0.000 0.000 0.330 403 F C 0.104 175.882 175.800 -0.036 0.000 1.056 403 F CA -1.257 56.711 58.000 -0.053 0.000 0.964 403 F CB 1.479 40.365 39.000 -0.191 0.000 1.258 403 F HN 0.443 nan 8.300 nan 0.000 0.484 404 D N 1.304 121.842 120.400 0.230 0.000 2.473 404 D HA 0.328 4.968 4.640 0.000 0.000 0.226 404 D C 0.835 177.239 176.300 0.173 0.000 1.089 404 D CA 0.024 54.114 54.000 0.149 0.000 0.883 404 D CB 1.382 42.254 40.800 0.121 0.000 1.029 404 D HN 0.157 nan 8.370 nan 0.000 0.517 405 V N 2.275 122.274 119.914 0.140 0.000 2.227 405 V HA -0.094 4.026 4.120 0.000 0.000 0.238 405 V C 0.904 177.082 176.094 0.140 0.000 1.039 405 V CA 1.010 63.411 62.300 0.169 0.000 0.990 405 V CB -0.072 31.836 31.823 0.141 0.000 0.635 405 V HN 0.492 nan 8.190 nan 0.000 0.453 406 N N -0.255 118.512 118.700 0.111 0.000 2.791 406 N HA 0.359 5.099 4.740 0.000 0.000 0.265 406 N C 0.649 176.203 175.510 0.073 0.000 1.580 406 N CA 0.798 53.901 53.050 0.088 0.000 0.809 406 N CB 0.941 39.478 38.487 0.084 0.000 1.178 406 N HN 0.652 nan 8.380 nan 0.000 0.499 407 G N 0.625 109.466 108.800 0.069 0.000 2.184 407 G HA2 -0.276 3.685 3.960 0.000 0.000 0.264 407 G HA3 -0.276 3.685 3.960 0.000 0.000 0.264 407 G C 0.123 175.055 174.900 0.054 0.000 0.975 407 G CA 0.324 45.457 45.100 0.055 0.000 0.642 407 G HN 0.483 nan 8.290 nan 0.000 0.536 408 E N -0.276 119.963 120.200 0.064 0.000 2.263 408 E HA 0.550 4.901 4.350 0.000 0.000 0.264 408 E C -0.232 176.403 176.600 0.057 0.000 0.923 408 E CA -0.897 55.538 56.400 0.058 0.000 0.802 408 E CB 1.090 30.831 29.700 0.069 0.000 1.228 408 E HN 0.201 nan 8.360 nan 0.000 0.417 409 K N 1.891 122.316 120.400 0.041 0.000 2.211 409 K HA 0.357 4.677 4.320 0.000 0.000 0.275 409 K C -1.025 175.589 176.600 0.023 0.000 1.024 409 K CA -0.656 55.651 56.287 0.034 0.000 0.887 409 K CB 1.016 33.530 32.500 0.023 0.000 1.084 409 K HN 0.128 nan 8.250 nan 0.000 0.463 410 L N 2.504 123.743 121.223 0.026 0.000 2.342 410 L HA 0.325 4.666 4.340 0.000 0.000 0.276 410 L C -1.035 175.872 176.870 0.063 0.000 0.997 410 L CA 0.062 54.908 54.840 0.010 0.000 0.838 410 L CB 1.871 43.884 42.059 -0.077 0.000 1.224 410 L HN 0.471 nan 8.230 nan 0.000 0.416 411 T N 4.732 119.323 114.554 0.062 0.000 2.743 411 T HA 0.529 4.879 4.350 0.000 0.000 0.292 411 T C -0.442 174.371 174.700 0.189 0.000 0.972 411 T CA -0.282 61.889 62.100 0.119 0.000 0.967 411 T CB 1.108 70.026 68.868 0.084 0.000 0.926 411 T HN 0.331 nan 8.240 nan 0.000 0.459 412 V N 4.868 124.951 119.914 0.282 0.000 2.370 412 V HA 0.551 4.671 4.120 0.000 0.000 0.283 412 V C 0.087 176.383 176.094 0.337 0.000 1.023 412 V CA -0.642 61.869 62.300 0.352 0.000 0.857 412 V CB 1.472 33.522 31.823 0.379 0.000 0.985 412 V HN 0.674 nan 8.190 nan 0.000 0.443 413 V N 5.047 125.139 119.914 0.296 0.000 2.815 413 V HA 0.717 4.837 4.120 0.000 0.000 0.314 413 V C -0.722 175.503 176.094 0.217 0.000 1.064 413 V CA -0.562 61.888 62.300 0.249 0.000 0.952 413 V CB 2.335 34.246 31.823 0.146 0.000 1.020 413 V HN 0.894 nan 8.190 nan 0.000 0.439 414 N N 4.415 123.233 118.700 0.196 0.000 2.372 414 N HA 0.604 5.344 4.740 0.000 0.000 0.285 414 N C -1.483 174.105 175.510 0.130 0.000 1.008 414 N CA -0.361 52.791 53.050 0.169 0.000 0.880 414 N CB 1.426 40.006 38.487 0.155 0.000 1.239 414 N HN 0.840 nan 8.380 nan 0.000 0.484 415 L N 2.749 124.063 121.223 0.151 0.000 2.370 415 L HA 0.566 4.907 4.340 0.000 0.000 0.266 415 L C -0.864 176.134 176.870 0.213 0.000 1.002 415 L CA -0.946 53.993 54.840 0.164 0.000 0.818 415 L CB 1.993 44.148 42.059 0.159 0.000 1.325 415 L HN 0.362 nan 8.230 nan 0.000 0.418 416 L N 1.484 122.765 121.223 0.096 0.000 2.329 416 L HA 0.569 4.909 4.340 0.000 0.000 0.279 416 L C 0.499 177.371 176.870 0.003 0.000 1.014 416 L CA -0.425 54.403 54.840 -0.021 0.000 0.814 416 L CB 1.895 43.852 42.059 -0.170 0.000 1.257 416 L HN 0.653 nan 8.230 nan 0.000 0.424 417 G N 1.700 110.345 108.800 -0.258 0.000 2.580 417 G HA2 0.402 4.363 3.960 0.000 0.000 0.278 417 G HA3 0.402 4.363 3.960 0.000 0.000 0.278 417 G C 0.342 175.190 174.900 -0.087 0.000 1.212 417 G CA -0.298 44.650 45.100 -0.254 0.000 0.939 417 G HN 0.755 nan 8.290 nan 0.000 0.513 418 R N -1.317 119.175 120.500 -0.013 0.000 2.412 418 R HA 0.163 4.503 4.340 0.000 0.000 0.212 418 R C 0.314 176.597 176.300 -0.027 0.000 0.878 418 R CA -0.249 55.852 56.100 0.001 0.000 1.022 418 R CB 0.538 30.863 30.300 0.042 0.000 1.265 418 R HN 0.313 nan 8.270 nan 0.000 0.620 419 V N 3.646 123.511 119.914 -0.082 0.000 2.529 419 V HA -0.039 4.082 4.120 0.000 0.000 0.292 419 V C 0.101 176.088 176.094 -0.180 0.000 1.028 419 V CA 0.663 62.803 62.300 -0.266 0.000 1.074 419 V CB -0.177 31.387 31.823 -0.431 0.000 0.958 419 V HN 0.393 nan 8.190 nan 0.000 0.481 420 F N 1.432 121.406 119.950 0.040 0.000 2.953 420 F HA -0.232 4.295 4.527 0.001 0.000 0.292 420 F C 0.203 176.031 175.800 0.047 0.000 0.747 420 F CA 0.669 58.696 58.000 0.044 0.000 1.222 420 F CB -2.135 36.892 39.000 0.044 0.000 1.457 420 F HN 0.441 nan 8.300 nan 0.000 0.383 421 M N -1.301 118.394 119.600 0.159 0.000 2.744 421 M HA 0.350 4.831 4.480 0.000 0.000 0.283 421 M C 0.384 176.733 176.300 0.083 0.000 1.275 421 M CA -0.931 54.431 55.300 0.102 0.000 0.796 421 M CB 2.168 34.783 32.600 0.025 0.000 1.739 421 M HN 0.065 nan 8.290 nan 0.000 0.454 422 E N 0.811 121.058 120.200 0.078 0.000 2.404 422 E HA 0.382 4.732 4.350 0.000 0.000 0.261 422 E C -0.947 175.696 176.600 0.070 0.000 1.074 422 E CA -0.283 56.170 56.400 0.088 0.000 0.917 422 E CB 0.966 30.736 29.700 0.116 0.000 0.965 422 E HN 0.618 nan 8.360 nan 0.000 0.433 423 A N 3.500 126.365 122.820 0.075 0.000 2.320 423 A HA 0.451 4.771 4.320 0.000 0.000 0.287 423 A C -0.067 177.562 177.584 0.075 0.000 1.181 423 A CA -0.374 51.701 52.037 0.064 0.000 0.831 423 A CB 0.164 19.200 19.000 0.060 0.000 1.102 423 A HN 0.489 nan 8.150 nan 0.000 0.513 424 V N -0.058 119.889 119.914 0.054 0.000 3.528 424 V HA 0.611 4.732 4.120 0.000 0.000 0.301 424 V C -0.240 175.884 176.094 0.049 0.000 1.332 424 V CA -1.002 61.332 62.300 0.056 0.000 1.004 424 V CB 0.301 32.102 31.823 -0.036 0.000 1.222 424 V HN 0.592 nan 8.190 nan 0.000 0.478 425 D N 1.841 122.268 120.400 0.044 0.000 2.362 425 D HA 0.189 4.829 4.640 0.000 0.000 0.242 425 D C 0.083 176.413 176.300 0.050 0.000 1.132 425 D CA 0.180 54.211 54.000 0.053 0.000 0.907 425 D CB 0.213 41.050 40.800 0.061 0.000 1.195 425 D HN 0.684 nan 8.370 nan 0.000 0.429 426 N N 2.574 121.314 118.700 0.067 0.000 2.417 426 N HA -0.039 4.701 4.740 0.000 0.000 0.272 426 N C -1.678 173.876 175.510 0.074 0.000 1.304 426 N CA -1.060 52.050 53.050 0.099 0.000 0.906 426 N CB 1.001 39.551 38.487 0.105 0.000 1.135 426 N HN 0.191 nan 8.380 nan 0.000 0.483 427 P HA -0.147 nan 4.420 nan 0.000 0.217 427 P C 1.234 178.398 177.300 -0.227 0.000 1.150 427 P CA 1.270 64.302 63.100 -0.114 0.000 0.832 427 P CB -0.017 31.608 31.700 -0.125 0.000 0.787 428 F N 0.759 120.672 119.950 -0.061 0.000 2.102 428 F HA -0.085 4.443 4.527 0.000 0.000 0.298 428 F C 2.872 178.669 175.800 -0.005 0.000 1.105 428 F CA 1.491 59.418 58.000 -0.122 0.000 1.239 428 F CB -0.991 37.818 39.000 -0.319 0.000 0.991 428 F HN -0.218 nan 8.300 nan 0.000 0.474 429 R N -0.649 119.946 120.500 0.158 0.000 2.153 429 R HA -0.051 4.290 4.340 0.000 0.000 0.218 429 R C 2.081 178.422 176.300 0.068 0.000 1.072 429 R CA 1.427 57.593 56.100 0.110 0.000 0.990 429 R CB -0.648 29.698 30.300 0.077 0.000 0.889 429 R HN 0.214 nan 8.270 nan 0.000 0.452 430 T N 1.075 115.654 114.554 0.041 0.000 2.746 430 T HA -0.114 4.236 4.350 0.000 0.000 0.267 430 T C 1.799 176.490 174.700 -0.014 0.000 1.039 430 T CA 1.046 63.155 62.100 0.014 0.000 1.142 430 T CB -0.011 68.861 68.868 0.006 0.000 0.866 430 T HN 0.056 nan 8.240 nan 0.000 0.444 431 M N 1.444 121.028 119.600 -0.026 0.000 2.159 431 M HA -0.068 4.413 4.480 0.000 0.000 0.263 431 M C 1.814 178.082 176.300 -0.053 0.000 1.063 431 M CA 1.260 56.520 55.300 -0.066 0.000 1.110 431 M CB -1.143 31.399 32.600 -0.097 0.000 1.374 431 M HN 0.167 nan 8.290 nan 0.000 0.411 432 D N 0.537 120.954 120.400 0.029 0.000 2.149 432 D HA -0.103 4.537 4.640 0.000 0.000 0.198 432 D C 1.952 178.230 176.300 -0.037 0.000 0.990 432 D CA 1.640 55.644 54.000 0.007 0.000 0.839 432 D CB -0.157 40.690 40.800 0.079 0.000 0.948 432 D HN 0.347 nan 8.370 nan 0.000 0.460 433 A N 0.489 123.290 122.820 -0.031 0.000 1.897 433 A HA -0.082 4.238 4.320 0.000 0.000 0.215 433 A C 2.149 179.669 177.584 -0.108 0.000 1.181 433 A CA 0.735 52.742 52.037 -0.049 0.000 0.620 433 A CB -0.605 18.383 19.000 -0.020 0.000 0.821 433 A HN 0.232 nan 8.150 nan 0.000 0.443 434 L N -0.362 120.770 121.223 -0.152 0.000 2.217 434 L HA 0.054 4.394 4.340 0.000 0.000 0.211 434 L C 1.887 178.583 176.870 -0.290 0.000 1.107 434 L CA 1.242 55.911 54.840 -0.285 0.000 0.783 434 L CB -0.276 41.581 42.059 -0.337 0.000 0.919 434 L HN 0.369 nan 8.230 nan 0.000 0.442 435 L N -0.784 120.317 121.223 -0.203 0.000 2.551 435 L HA -0.051 4.290 4.340 0.000 0.000 0.228 435 L C 1.433 178.213 176.870 -0.150 0.000 1.153 435 L CA 0.464 55.194 54.840 -0.183 0.000 0.851 435 L CB -0.398 41.567 42.059 -0.158 0.000 0.959 435 L HN 0.316 nan 8.230 nan 0.000 0.451 436 E N 0.226 120.344 120.200 -0.137 0.000 2.403 436 E HA 0.097 4.447 4.350 0.000 0.000 0.188 436 E C 0.324 176.860 176.600 -0.108 0.000 1.056 436 E CA -0.151 56.188 56.400 -0.102 0.000 0.892 436 E CB 0.393 30.050 29.700 -0.072 0.000 1.049 436 E HN 0.440 nan 8.360 nan 0.000 0.465 437 R N 0.479 120.885 120.500 -0.156 0.000 2.549 437 R HA 0.175 4.515 4.340 0.000 0.000 0.259 437 R C 0.558 176.791 176.300 -0.112 0.000 1.095 437 R CA -0.349 55.661 56.100 -0.151 0.000 1.148 437 R CB 0.718 30.859 30.300 -0.265 0.000 1.181 437 R HN 0.030 nan 8.270 nan 0.000 0.571 438 D N 0.031 120.386 120.400 -0.076 0.000 2.525 438 D HA -0.087 4.554 4.640 0.000 0.000 0.248 438 D C 0.605 176.880 176.300 -0.042 0.000 1.000 438 D CA 0.559 54.528 54.000 -0.051 0.000 0.923 438 D CB 0.030 40.813 40.800 -0.028 0.000 1.101 438 D HN 0.554 nan 8.370 nan 0.000 0.493 439 D N 1.572 121.957 120.400 -0.025 0.000 2.371 439 D HA -0.060 4.580 4.640 0.000 0.000 0.234 439 D C 2.047 178.345 176.300 -0.003 0.000 1.049 439 D CA 0.056 54.057 54.000 0.003 0.000 0.907 439 D CB -0.460 40.368 40.800 0.047 0.000 0.891 439 D HN 0.250 nan 8.370 nan 0.000 0.531 440 L N 0.213 121.404 121.223 -0.053 0.000 2.017 440 L HA 0.031 4.371 4.340 0.000 0.000 0.208 440 L C 1.935 178.782 176.870 -0.039 0.000 1.073 440 L CA 1.126 55.928 54.840 -0.064 0.000 0.745 440 L CB -1.271 40.703 42.059 -0.141 0.000 0.894 440 L HN 0.367 nan 8.230 nan 0.000 0.432 441 G N -0.360 108.412 108.800 -0.047 0.000 2.512 441 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 441 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 441 G C -0.001 174.856 174.900 -0.072 0.000 1.199 441 G CA -0.090 44.986 45.100 -0.041 0.000 0.941 441 G HN 0.174 nan 8.290 nan 0.000 0.569 442 T N 1.388 115.895 114.554 -0.079 0.000 2.769 442 T HA 0.446 4.796 4.350 0.000 0.000 0.293 442 T C 0.475 175.077 174.700 -0.164 0.000 0.931 442 T CA 0.219 62.219 62.100 -0.167 0.000 1.139 442 T CB 0.933 69.685 68.868 -0.194 0.000 0.881 442 T HN 0.936 nan 8.240 nan 0.000 0.532 443 V N 5.346 125.147 119.914 -0.189 0.000 2.407 443 V HA 0.458 4.578 4.120 0.000 0.000 0.278 443 V C -0.296 175.731 176.094 -0.112 0.000 1.037 443 V CA -0.948 61.280 62.300 -0.120 0.000 0.900 443 V CB 0.665 32.408 31.823 -0.133 0.000 0.983 443 V HN 0.772 nan 8.190 nan 0.000 0.459 444 F N 5.737 125.608 119.950 -0.133 0.000 2.444 444 F HA 0.735 5.263 4.527 0.000 0.000 0.342 444 F C -0.438 175.325 175.800 -0.061 0.000 1.121 444 F CA -0.616 57.331 58.000 -0.088 0.000 0.997 444 F CB 1.578 40.586 39.000 0.012 0.000 1.130 444 F HN 0.267 nan 8.300 nan 0.000 0.454 445 V N 5.413 124.952 119.914 -0.625 0.000 2.448 445 V HA 0.258 4.378 4.120 0.000 0.000 0.295 445 V C -0.941 174.828 176.094 -0.541 0.000 1.025 445 V CA -0.742 61.329 62.300 -0.381 0.000 0.859 445 V CB 1.557 33.197 31.823 -0.304 0.000 0.988 445 V HN 0.666 nan 8.190 nan 0.000 0.431 446 D N 4.272 124.602 120.400 -0.116 0.000 2.454 446 D HA 0.192 4.832 4.640 0.000 0.000 0.225 446 D C -0.953 175.433 176.300 0.144 0.000 1.081 446 D CA -0.442 53.546 54.000 -0.021 0.000 0.864 446 D CB 0.789 41.737 40.800 0.247 0.000 1.040 446 D HN 0.221 nan 8.370 nan 0.000 0.517 447 F N 5.002 124.890 119.950 -0.102 0.000 2.375 447 F HA 0.198 4.725 4.527 0.001 0.000 0.362 447 F C -0.161 175.660 175.800 0.035 0.000 1.129 447 F CA -0.810 57.159 58.000 -0.051 0.000 1.154 447 F CB 0.174 39.114 39.000 -0.099 0.000 1.205 447 F HN 0.396 nan 8.300 nan 0.000 0.513 448 H N 5.559 124.584 119.070 -0.076 0.000 2.761 448 H HA 0.622 5.178 4.556 0.000 0.000 0.284 448 H C -1.021 174.045 175.328 -0.436 0.000 1.105 448 H CA 0.049 56.002 56.048 -0.158 0.000 1.352 448 H CB 0.481 30.196 29.762 -0.078 0.000 1.423 448 H HN 0.769 nan 8.280 nan 0.000 0.464 449 A N 3.981 126.489 122.820 -0.519 0.000 2.610 449 A HA 0.238 4.558 4.320 0.000 0.000 0.291 449 A C 0.317 177.839 177.584 -0.104 0.000 1.086 449 A CA -0.688 51.072 52.037 -0.462 0.000 0.677 449 A CB 1.628 20.120 19.000 -0.846 0.000 1.278 449 A HN 0.641 nan 8.150 nan 0.000 0.414 450 E N 0.764 120.985 120.200 0.036 0.000 2.065 450 E HA 0.377 4.727 4.350 0.000 0.000 0.191 450 E C 1.019 177.702 176.600 0.138 0.000 0.960 450 E CA 0.984 57.484 56.400 0.166 0.000 0.824 450 E CB 0.015 29.883 29.700 0.279 0.000 0.793 450 E HN 1.088 nan 8.360 nan 0.000 0.459 451 A N 1.024 123.942 122.820 0.165 0.000 2.515 451 A HA 0.083 4.404 4.320 0.000 0.000 0.263 451 A C 1.311 178.968 177.584 0.121 0.000 1.096 451 A CA 0.672 52.810 52.037 0.168 0.000 0.769 451 A CB -0.280 18.730 19.000 0.016 0.000 1.040 451 A HN 0.486 nan 8.150 nan 0.000 0.505 452 T N 0.741 115.378 114.554 0.138 0.000 2.803 452 T HA -0.236 4.114 4.350 0.000 0.000 0.269 452 T C 1.984 176.782 174.700 0.162 0.000 1.052 452 T CA 2.001 64.185 62.100 0.140 0.000 1.136 452 T CB -0.749 68.195 68.868 0.126 0.000 0.864 452 T HN 1.200 nan 8.240 nan 0.000 0.467 453 S N 1.741 117.525 115.700 0.141 0.000 2.359 453 S HA -0.208 4.262 4.470 0.000 0.000 0.224 453 S C 2.144 176.857 174.600 0.188 0.000 1.035 453 S CA 1.465 59.746 58.200 0.136 0.000 1.018 453 S CB -0.738 62.513 63.200 0.086 0.000 0.876 453 S HN 0.753 nan 8.310 nan 0.000 0.448 454 E N 1.119 121.439 120.200 0.201 0.000 2.150 454 E HA -0.104 4.246 4.350 0.000 0.000 0.193 454 E C 2.059 178.969 176.600 0.516 0.000 0.985 454 E CA 0.909 57.522 56.400 0.356 0.000 0.814 454 E CB -0.061 29.794 29.700 0.258 0.000 0.752 454 E HN 0.611 nan 8.360 nan 0.000 0.466 455 K N 0.258 120.885 120.400 0.379 0.000 2.062 455 K HA -0.082 4.239 4.320 0.000 0.000 0.205 455 K C 2.087 178.943 176.600 0.427 0.000 1.051 455 K CA 1.275 57.851 56.287 0.481 0.000 0.941 455 K CB 0.064 32.748 32.500 0.307 0.000 0.719 455 K HN 0.142 nan 8.250 nan 0.000 0.440 456 E N 0.332 120.703 120.200 0.284 0.000 2.150 456 E HA -0.164 4.187 4.350 0.000 0.000 0.193 456 E C 1.944 178.579 176.600 0.058 0.000 0.985 456 E CA 0.923 57.348 56.400 0.042 0.000 0.814 456 E CB -0.014 29.750 29.700 0.107 0.000 0.752 456 E HN 0.306 nan 8.360 nan 0.000 0.466 457 A N 1.013 123.995 122.820 0.271 0.000 1.930 457 A HA -0.163 4.158 4.320 0.000 0.000 0.217 457 A C 2.079 179.916 177.584 0.420 0.000 1.175 457 A CA 1.180 53.426 52.037 0.348 0.000 0.627 457 A CB -0.313 18.849 19.000 0.269 0.000 0.815 457 A HN 0.168 nan 8.150 nan 0.000 0.443 458 M N 0.596 120.422 119.600 0.377 0.000 2.213 458 M HA -0.004 4.476 4.480 0.000 0.000 0.263 458 M C 1.903 178.217 176.300 0.023 0.000 1.062 458 M CA 1.580 56.933 55.300 0.088 0.000 1.105 458 M CB -0.988 31.288 32.600 -0.539 0.000 1.385 458 M HN 0.307 nan 8.290 nan 0.000 0.417 459 G N -1.100 107.661 108.800 -0.064 0.000 2.421 459 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 459 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 459 G C 1.282 175.989 174.900 -0.323 0.000 1.171 459 G CA 0.850 45.763 45.100 -0.312 0.000 0.775 459 G HN 0.660 nan 8.290 nan 0.000 0.543 460 W N -0.515 120.741 121.300 -0.074 0.000 2.436 460 W HA 0.081 4.741 4.660 0.000 0.000 0.284 460 W C 2.428 178.969 176.519 0.037 0.000 1.225 460 W CA 0.604 57.926 57.345 -0.038 0.000 1.271 460 W CB -0.166 29.271 29.460 -0.037 0.000 1.114 460 W HN 0.343 nan 8.180 nan 0.000 0.559 461 H N -0.330 118.861 119.070 0.202 0.000 2.457 461 H HA -0.085 4.471 4.556 0.000 0.000 0.294 461 H C 1.619 176.981 175.328 0.056 0.000 1.064 461 H CA 1.505 57.638 56.048 0.142 0.000 1.330 461 H CB -0.042 29.860 29.762 0.232 0.000 1.395 461 H HN 0.003 nan 8.280 nan 0.000 0.541 462 L N 0.085 121.254 121.223 -0.089 0.000 2.664 462 L HA 0.417 4.757 4.340 0.000 0.000 0.233 462 L C 0.908 177.705 176.870 -0.121 0.000 1.113 462 L CA 0.580 55.301 54.840 -0.199 0.000 0.896 462 L CB -0.516 41.425 42.059 -0.198 0.000 1.163 462 L HN 0.265 nan 8.230 nan 0.000 0.497 463 A N -0.382 122.408 122.820 -0.050 0.000 2.546 463 A HA 0.406 4.726 4.320 0.000 0.000 0.243 463 A C 1.577 179.153 177.584 -0.013 0.000 1.063 463 A CA 0.877 52.902 52.037 -0.020 0.000 0.757 463 A CB -0.532 18.511 19.000 0.071 0.000 0.991 463 A HN 0.705 nan 8.150 nan 0.000 0.503 464 G N 2.269 111.054 108.800 -0.025 0.000 2.268 464 G HA2 -0.301 3.659 3.960 0.000 0.000 0.240 464 G HA3 -0.301 3.659 3.960 0.000 0.000 0.240 464 G C 0.823 175.688 174.900 -0.057 0.000 1.010 464 G CA 0.573 45.657 45.100 -0.026 0.000 0.618 464 G HN 1.221 nan 8.290 nan 0.000 0.516 465 R N -0.400 120.046 120.500 -0.089 0.000 2.508 465 R HA 0.640 4.980 4.340 0.000 0.000 0.300 465 R C 0.040 176.260 176.300 -0.134 0.000 0.970 465 R CA 0.144 56.177 56.100 -0.111 0.000 1.102 465 R CB 1.110 31.333 30.300 -0.129 0.000 1.246 465 R HN 0.355 nan 8.270 nan 0.000 0.539 466 V N 0.052 119.883 119.914 -0.139 0.000 3.049 466 V HA 0.418 4.539 4.120 0.000 0.000 0.309 466 V C 0.460 176.450 176.094 -0.174 0.000 1.148 466 V CA -0.567 61.632 62.300 -0.170 0.000 0.990 466 V CB 2.011 33.720 31.823 -0.190 0.000 1.039 466 V HN 0.148 nan 8.190 nan 0.000 0.430 467 A N 2.014 124.682 122.820 -0.254 0.000 2.016 467 A HA 0.712 5.032 4.320 0.000 0.000 0.217 467 A C 0.887 178.381 177.584 -0.150 0.000 1.162 467 A CA 1.283 53.131 52.037 -0.315 0.000 0.662 467 A CB -0.027 18.474 19.000 -0.831 0.000 0.812 467 A HN 1.628 nan 8.150 nan 0.000 0.450 468 A N -1.950 120.755 122.820 -0.192 0.000 2.605 468 A HA 0.570 4.890 4.320 0.000 0.000 0.294 468 A C -1.498 175.847 177.584 -0.398 0.000 1.062 468 A CA -0.291 51.646 52.037 -0.166 0.000 0.682 468 A CB 1.064 20.082 19.000 0.030 0.000 1.278 468 A HN 0.568 nan 8.150 nan 0.000 0.410 469 V N 2.232 121.944 119.914 -0.338 0.000 2.439 469 V HA 0.386 4.506 4.120 0.000 0.000 0.277 469 V C -1.337 174.508 176.094 -0.416 0.000 1.008 469 V CA -0.051 62.034 62.300 -0.358 0.000 0.846 469 V CB 0.875 32.637 31.823 -0.101 0.000 1.031 469 V HN 0.651 nan 8.190 nan 0.000 0.441 470 I N 3.864 124.094 120.570 -0.567 0.000 2.362 470 I HA 0.668 4.838 4.170 0.000 0.000 0.289 470 I C 1.004 176.962 176.117 -0.266 0.000 0.994 470 I CA 0.048 61.087 61.300 -0.436 0.000 1.158 470 I CB 1.726 39.453 38.000 -0.455 0.000 1.315 470 I HN 0.579 nan 8.210 nan 0.000 0.451 471 G N 3.818 112.523 108.800 -0.158 0.000 2.507 471 G HA2 0.646 4.606 3.960 0.000 0.000 0.271 471 G HA3 0.646 4.606 3.960 0.000 0.000 0.271 471 G C -0.270 174.677 174.900 0.078 0.000 1.189 471 G CA -0.053 45.034 45.100 -0.021 0.000 0.859 471 G HN 0.639 nan 8.290 nan 0.000 0.542 472 T N -3.117 111.489 114.554 0.087 0.000 2.754 472 T HA 0.536 4.886 4.350 0.000 0.000 0.296 472 T C 0.133 174.799 174.700 -0.058 0.000 1.205 472 T CA 0.149 62.349 62.100 0.167 0.000 1.009 472 T CB 1.777 70.890 68.868 0.409 0.000 1.368 472 T HN 1.304 nan 8.240 nan 0.000 0.509 473 H N -1.348 117.622 119.070 -0.168 0.000 4.438 473 H HA -0.253 4.304 4.556 0.000 0.000 0.108 473 H C 1.048 176.262 175.328 -0.190 0.000 0.618 473 H CA 1.954 57.786 56.048 -0.360 0.000 1.129 473 H CB -1.490 27.725 29.762 -0.911 0.000 0.475 473 H HN 0.905 nan 8.280 nan 0.000 0.721 474 T N -2.368 112.052 114.554 -0.224 0.000 3.037 474 T HA 0.106 4.456 4.350 0.000 0.000 0.251 474 T C 0.805 175.325 174.700 -0.300 0.000 1.079 474 T CA 1.179 63.051 62.100 -0.379 0.000 1.067 474 T CB -0.017 68.729 68.868 -0.203 0.000 0.948 474 T HN 0.592 nan 8.240 nan 0.000 0.496 475 H N -0.926 117.985 119.070 -0.265 0.000 3.863 475 H HA -0.102 4.454 4.556 0.000 0.000 0.160 475 H C -0.302 174.787 175.328 -0.400 0.000 0.870 475 H CA 0.453 56.223 56.048 -0.464 0.000 1.247 475 H CB -2.146 27.061 29.762 -0.925 0.000 0.921 475 H HN 0.449 nan 8.280 nan 0.000 0.421 476 V N 3.419 123.268 119.914 -0.108 0.000 2.378 476 V HA 0.366 4.486 4.120 0.000 0.000 0.288 476 V C -1.846 174.242 176.094 -0.011 0.000 1.016 476 V CA -1.441 60.813 62.300 -0.076 0.000 0.840 476 V CB 2.233 34.001 31.823 -0.092 0.000 0.994 476 V HN -0.017 nan 8.190 nan 0.000 0.431 477 P HA 0.146 nan 4.420 nan 0.000 0.268 477 P C -0.167 177.149 177.300 0.026 0.000 1.205 477 P CA 0.176 63.302 63.100 0.043 0.000 0.771 477 P CB 0.777 32.512 31.700 0.059 0.000 0.858 478 T N -1.305 113.265 114.554 0.026 0.000 2.929 478 T HA 0.577 4.927 4.350 0.000 0.000 0.284 478 T C 0.821 175.541 174.700 0.033 0.000 1.014 478 T CA -0.830 61.285 62.100 0.026 0.000 1.051 478 T CB 1.340 70.224 68.868 0.027 0.000 1.028 478 T HN 0.357 nan 8.240 nan 0.000 0.485 479 A N 1.321 124.164 122.820 0.038 0.000 2.532 479 A HA 0.260 4.580 4.320 0.000 0.000 0.273 479 A C 1.158 178.776 177.584 0.056 0.000 1.342 479 A CA -0.261 51.801 52.037 0.042 0.000 0.929 479 A CB -0.576 18.445 19.000 0.036 0.000 1.051 479 A HN 0.876 nan 8.150 nan 0.000 0.521 480 D N -0.995 119.445 120.400 0.067 0.000 2.368 480 D HA 0.003 4.643 4.640 0.000 0.000 0.218 480 D C -0.075 176.288 176.300 0.105 0.000 1.112 480 D CA 0.054 54.112 54.000 0.097 0.000 0.834 480 D CB -1.039 39.845 40.800 0.139 0.000 0.953 480 D HN 0.066 nan 8.370 nan 0.000 0.505 481 T N 1.806 116.402 114.554 0.070 0.000 2.709 481 T HA -0.026 4.324 4.350 0.000 0.000 0.269 481 T C 0.361 175.115 174.700 0.089 0.000 1.008 481 T CA 0.450 62.589 62.100 0.064 0.000 1.194 481 T CB 0.691 69.597 68.868 0.063 0.000 0.986 481 T HN 0.243 nan 8.240 nan 0.000 0.508 482 R N 2.519 123.083 120.500 0.106 0.000 2.766 482 R HA 0.521 4.862 4.340 0.000 0.000 0.270 482 R C -1.778 174.579 176.300 0.095 0.000 1.035 482 R CA -0.847 55.313 56.100 0.100 0.000 0.911 482 R CB 1.393 31.753 30.300 0.100 0.000 1.243 482 R HN 0.564 nan 8.270 nan 0.000 0.460 483 I N 3.688 124.305 120.570 0.077 0.000 2.420 483 I HA 0.284 4.455 4.170 0.000 0.000 0.282 483 I C 0.036 176.180 176.117 0.045 0.000 1.019 483 I CA -0.705 60.637 61.300 0.070 0.000 1.130 483 I CB 1.592 39.641 38.000 0.081 0.000 1.262 483 I HN 0.370 nan 8.210 nan 0.000 0.454 484 L N 5.683 126.903 121.223 -0.006 0.000 2.439 484 L HA 0.189 4.529 4.340 0.000 0.000 0.269 484 L C 0.865 177.774 176.870 0.065 0.000 1.179 484 L CA -0.338 54.483 54.840 -0.031 0.000 0.828 484 L CB 0.128 42.044 42.059 -0.240 0.000 1.106 484 L HN 0.541 nan 8.230 nan 0.000 0.467 485 K N 1.708 122.196 120.400 0.147 0.000 2.473 485 K HA 0.078 4.399 4.320 0.000 0.000 0.277 485 K C 0.833 177.487 176.600 0.090 0.000 1.052 485 K CA 1.064 57.423 56.287 0.119 0.000 1.114 485 K CB -0.040 32.541 32.500 0.136 0.000 0.869 485 K HN 0.880 nan 8.250 nan 0.000 0.481 486 G N 2.353 111.186 108.800 0.056 0.000 2.260 486 G HA2 -0.108 3.852 3.960 0.000 0.000 0.179 486 G HA3 -0.108 3.852 3.960 0.000 0.000 0.179 486 G C 0.528 175.441 174.900 0.022 0.000 1.002 486 G CA -0.133 44.987 45.100 0.033 0.000 0.677 486 G HN 1.405 nan 8.290 nan 0.000 0.486 487 G N -0.698 108.123 108.800 0.035 0.000 2.248 487 G HA2 0.137 4.097 3.960 0.000 0.000 0.252 487 G HA3 0.137 4.097 3.960 0.000 0.000 0.252 487 G C -0.085 174.838 174.900 0.038 0.000 1.085 487 G CA 0.666 45.792 45.100 0.043 0.000 0.845 487 G HN 1.500 nan 8.290 nan 0.000 0.494 488 T N 0.693 115.264 114.554 0.029 0.000 2.864 488 T HA 0.702 5.052 4.350 0.000 0.000 0.310 488 T C 0.615 175.342 174.700 0.046 0.000 1.040 488 T CA 0.363 62.470 62.100 0.011 0.000 0.977 488 T CB 1.482 70.326 68.868 -0.040 0.000 0.976 488 T HN 1.480 nan 8.240 nan 0.000 0.459 489 A N 3.519 126.400 122.820 0.101 0.000 2.498 489 A HA 0.531 4.851 4.320 0.000 0.000 0.239 489 A C -0.670 176.958 177.584 0.073 0.000 1.068 489 A CA 0.064 52.171 52.037 0.116 0.000 0.766 489 A CB -0.027 19.087 19.000 0.191 0.000 1.003 489 A HN 0.861 nan 8.150 nan 0.000 0.497 490 Y N 0.382 120.644 120.300 -0.062 0.000 2.513 490 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 490 Y C -0.724 175.140 175.900 -0.060 0.000 1.055 490 Y CA -0.478 57.555 58.100 -0.112 0.000 1.020 490 Y CB 1.702 40.036 38.460 -0.209 0.000 1.301 490 Y HN 0.789 nan 8.280 nan 0.000 0.453 491 Q N 3.680 122.819 119.800 -1.101 0.000 2.331 491 Q HA 0.200 4.540 4.340 0.000 0.000 0.249 491 Q C -0.028 175.531 176.000 -0.736 0.000 0.913 491 Q CA 0.178 55.595 55.803 -0.643 0.000 0.874 491 Q CB 1.737 30.345 28.738 -0.217 0.000 1.384 491 Q HN 0.950 nan 8.270 nan 0.000 0.427 492 T N 0.495 114.758 114.554 -0.486 0.000 2.721 492 T HA -0.127 4.224 4.350 0.000 0.000 0.268 492 T C 0.399 175.042 174.700 -0.094 0.000 1.038 492 T CA 1.612 63.612 62.100 -0.168 0.000 1.145 492 T CB 0.057 68.970 68.868 0.075 0.000 0.858 492 T HN 0.524 nan 8.240 nan 0.000 0.459 493 D N -0.856 119.506 120.400 -0.063 0.000 2.931 493 D HA 0.522 5.162 4.640 0.000 0.000 0.215 493 D C 0.384 176.722 176.300 0.064 0.000 1.297 493 D CA 0.013 54.021 54.000 0.013 0.000 0.892 493 D CB 1.962 42.773 40.800 0.018 0.000 1.642 493 D HN 0.133 nan 8.370 nan 0.000 0.560 494 A N 2.087 125.003 122.820 0.160 0.000 2.119 494 A HA 0.446 4.766 4.320 0.000 0.000 0.217 494 A C 1.171 178.860 177.584 0.174 0.000 1.153 494 A CA 1.483 53.655 52.037 0.225 0.000 0.692 494 A CB -0.513 18.764 19.000 0.463 0.000 0.799 494 A HN 1.076 nan 8.150 nan 0.000 0.458 495 G N -1.616 107.280 108.800 0.159 0.000 2.746 495 G HA2 0.155 4.115 3.960 0.000 0.000 0.685 495 G HA3 0.155 4.115 3.960 0.000 0.000 0.685 495 G C -0.312 174.735 174.900 0.244 0.000 1.350 495 G CA -0.289 44.904 45.100 0.156 0.000 0.837 495 G HN 1.540 nan 8.290 nan 0.000 0.564 496 F N -1.270 118.656 119.950 -0.039 0.000 2.611 496 F HA 0.937 5.464 4.527 0.000 0.000 0.374 496 F C 0.340 176.079 175.800 -0.102 0.000 1.110 496 F CA -1.680 56.248 58.000 -0.119 0.000 1.090 496 F CB 0.942 39.716 39.000 -0.377 0.000 1.388 496 F HN 0.598 nan 8.300 nan 0.000 0.501 497 T N 1.471 115.753 114.554 -0.453 0.000 3.053 497 T HA 0.703 5.054 4.350 0.000 0.000 0.363 497 T C -0.025 174.154 174.700 -0.868 0.000 1.239 497 T CA -0.132 61.659 62.100 -0.516 0.000 1.071 497 T CB 0.115 68.831 68.868 -0.254 0.000 1.089 497 T HN 1.162 nan 8.240 nan 0.000 0.527 498 G N 3.256 111.325 108.800 -1.218 0.000 2.570 498 G HA2 0.604 4.564 3.960 0.000 0.000 0.310 498 G HA3 0.604 4.564 3.960 0.000 0.000 0.310 498 G C -3.187 171.438 174.900 -0.459 0.000 1.266 498 G CA -1.014 43.538 45.100 -0.913 0.000 0.825 498 G HN 0.220 nan 8.290 nan 0.000 0.483 499 P HA 0.022 nan 4.420 nan 0.000 0.261 499 P C 0.106 177.483 177.300 0.128 0.000 1.203 499 P CA 0.538 63.647 63.100 0.014 0.000 0.767 499 P CB 0.854 32.574 31.700 0.034 0.000 0.785 500 H N 3.171 122.243 119.070 0.003 0.000 2.353 500 H HA -0.090 4.466 4.556 0.001 0.000 0.300 500 H C 0.011 175.347 175.328 0.014 0.000 1.090 500 H CA 1.623 57.681 56.048 0.017 0.000 1.327 500 H CB 0.031 29.767 29.762 -0.042 0.000 1.383 500 H HN 0.302 nan 8.280 nan 0.000 0.508 501 D N 0.700 121.042 120.400 -0.097 0.000 2.479 501 D HA 0.253 4.893 4.640 0.000 0.000 0.218 501 D C -0.226 176.033 176.300 -0.067 0.000 1.131 501 D CA 0.102 54.012 54.000 -0.149 0.000 0.916 501 D CB 0.713 41.463 40.800 -0.083 0.000 1.022 501 D HN 0.464 nan 8.370 nan 0.000 0.515 502 S N 0.585 116.237 115.700 -0.081 0.000 2.724 502 S HA 0.543 5.013 4.470 0.000 0.000 0.278 502 S C -1.063 173.495 174.600 -0.071 0.000 1.190 502 S CA -0.905 57.265 58.200 -0.049 0.000 0.860 502 S CB 0.976 64.157 63.200 -0.033 0.000 1.206 502 S HN 0.178 nan 8.310 nan 0.000 0.507 503 I N 1.878 122.416 120.570 -0.054 0.000 2.428 503 I HA 0.450 4.620 4.170 0.000 0.000 0.279 503 I C 0.445 176.496 176.117 -0.110 0.000 1.040 503 I CA -0.557 60.715 61.300 -0.047 0.000 1.171 503 I CB 0.830 38.859 38.000 0.048 0.000 1.312 503 I HN 0.865 nan 8.210 nan 0.000 0.470 504 I N 5.265 125.715 120.570 -0.201 0.000 6.045 504 I HA -0.411 3.759 4.170 0.000 0.000 0.133 504 I C 1.010 176.899 176.117 -0.380 0.000 1.812 504 I CA 1.213 62.341 61.300 -0.287 0.000 2.105 504 I CB -0.575 37.276 38.000 -0.247 0.000 3.414 504 I HN 0.989 nan 8.210 nan 0.000 0.192 505 G N -0.791 107.755 108.800 -0.423 0.000 2.238 505 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 505 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 505 G C 0.231 174.935 174.900 -0.327 0.000 0.996 505 G CA 0.183 44.822 45.100 -0.769 0.000 0.632 505 G HN 0.564 nan 8.290 nan 0.000 0.503 506 S N 0.629 116.253 115.700 -0.127 0.000 2.672 506 S HA 0.745 5.215 4.470 0.000 0.000 0.276 506 S C 0.770 175.408 174.600 0.063 0.000 1.207 506 S CA 0.181 58.404 58.200 0.037 0.000 1.002 506 S CB 1.555 64.780 63.200 0.042 0.000 0.998 506 S HN 1.563 nan 8.310 nan 0.000 0.542 507 A N 1.282 124.171 122.820 0.114 0.000 2.498 507 A HA 0.262 4.582 4.320 0.000 0.000 0.239 507 A C 1.185 178.830 177.584 0.101 0.000 1.068 507 A CA -0.195 51.903 52.037 0.102 0.000 0.766 507 A CB -0.447 18.626 19.000 0.122 0.000 1.003 507 A HN 0.854 nan 8.150 nan 0.000 0.497 508 I N 0.799 121.408 120.570 0.065 0.000 2.286 508 I HA -0.235 3.936 4.170 0.000 0.000 0.248 508 I C 2.405 178.558 176.117 0.061 0.000 1.115 508 I CA 1.835 63.168 61.300 0.055 0.000 1.392 508 I CB -0.247 37.768 38.000 0.025 0.000 1.065 508 I HN 0.971 nan 8.210 nan 0.000 0.418 509 E N 1.120 121.355 120.200 0.058 0.000 2.051 509 E HA -0.190 4.161 4.350 0.000 0.000 0.192 509 E C 2.253 178.860 176.600 0.012 0.000 0.991 509 E CA 1.366 57.788 56.400 0.037 0.000 0.799 509 E CB -0.221 29.506 29.700 0.047 0.000 0.748 509 E HN 0.514 nan 8.360 nan 0.000 0.449 510 G N 1.338 110.176 108.800 0.064 0.000 2.639 510 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 510 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 510 G C -0.846 173.998 174.900 -0.093 0.000 1.267 510 G CA 1.197 46.300 45.100 0.004 0.000 0.801 510 G HN 0.311 nan 8.290 nan 0.000 0.592 511 P HA -0.071 nan 4.420 nan 0.000 0.216 511 P C 2.147 179.459 177.300 0.020 0.000 1.153 511 P CA 0.701 63.822 63.100 0.035 0.000 0.858 511 P CB -0.121 31.692 31.700 0.188 0.000 0.789 512 L N -1.052 120.228 121.223 0.096 0.000 2.079 512 L HA -0.235 4.105 4.340 0.000 0.000 0.210 512 L C 2.465 179.326 176.870 -0.015 0.000 1.081 512 L CA 1.503 56.415 54.840 0.119 0.000 0.752 512 L CB -0.607 41.483 42.059 0.052 0.000 0.896 512 L HN 0.026 nan 8.230 nan 0.000 0.433 513 Q N -0.523 119.150 119.800 -0.211 0.000 2.172 513 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 513 Q C 2.244 177.952 176.000 -0.486 0.000 0.964 513 Q CA 1.122 56.638 55.803 -0.478 0.000 0.855 513 Q CB -0.161 27.965 28.738 -1.021 0.000 0.918 513 Q HN 0.456 nan 8.270 nan 0.000 0.444 514 R N -0.548 119.708 120.500 -0.406 0.000 2.066 514 R HA -0.062 4.278 4.340 0.000 0.000 0.232 514 R C 2.219 178.413 176.300 -0.176 0.000 1.131 514 R CA 0.972 56.894 56.100 -0.297 0.000 0.955 514 R CB -0.346 29.725 30.300 -0.382 0.000 0.851 514 R HN 0.214 nan 8.270 nan 0.000 0.432 515 F N 1.164 121.068 119.950 -0.077 0.000 2.161 515 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 515 F C 2.301 178.070 175.800 -0.052 0.000 1.089 515 F CA 1.170 59.140 58.000 -0.049 0.000 1.282 515 F CB -0.564 38.410 39.000 -0.043 0.000 1.010 515 F HN -0.040 nan 8.300 nan 0.000 0.485 516 L N -0.799 120.493 121.223 0.114 0.000 1.993 516 L HA -0.170 4.171 4.340 0.000 0.000 0.206 516 L C 2.616 179.502 176.870 0.026 0.000 1.074 516 L CA 1.910 56.778 54.840 0.046 0.000 0.746 516 L CB -1.189 40.873 42.059 0.005 0.000 0.896 516 L HN 0.205 nan 8.230 nan 0.000 0.435 517 T N -3.782 110.772 114.554 -0.000 0.000 3.055 517 T HA -0.052 4.298 4.350 0.000 0.000 0.265 517 T C 0.782 175.502 174.700 0.033 0.000 1.111 517 T CA 0.628 62.744 62.100 0.027 0.000 1.118 517 T CB -0.138 68.772 68.868 0.071 0.000 0.909 517 T HN 0.462 nan 8.240 nan 0.000 0.501 518 E N 0.053 120.266 120.200 0.020 0.000 3.286 518 E HA -0.181 4.170 4.350 0.000 0.000 0.292 518 E C -0.161 176.451 176.600 0.020 0.000 0.928 518 E CA 0.411 56.822 56.400 0.019 0.000 0.982 518 E CB -1.184 28.534 29.700 0.031 0.000 1.500 518 E HN 0.652 nan 8.360 nan 0.000 0.441 519 R N 0.636 121.163 120.500 0.044 0.000 2.778 519 R HA 0.416 4.756 4.340 0.000 0.000 0.277 519 R C -2.447 173.907 176.300 0.090 0.000 0.977 519 R CA -2.156 53.977 56.100 0.055 0.000 0.950 519 R CB 1.225 31.562 30.300 0.062 0.000 1.165 519 R HN -0.123 nan 8.270 nan 0.000 0.474 520 P HA 0.033 nan 4.420 nan 0.000 0.269 520 P C -1.044 176.243 177.300 -0.022 0.000 1.209 520 P CA 0.214 63.303 63.100 -0.018 0.000 0.776 520 P CB 0.722 32.400 31.700 -0.037 0.000 0.876 521 H N -0.652 118.243 119.070 -0.293 0.000 2.930 521 H HA 0.416 4.972 4.556 -0.000 0.000 0.371 521 H C -0.018 175.069 175.328 -0.403 0.000 1.169 521 H CA -0.716 55.158 56.048 -0.291 0.000 1.157 521 H CB 1.783 31.367 29.762 -0.296 0.000 1.789 521 H HN 0.292 nan 8.280 nan 0.000 0.547 522 R N 2.755 123.201 120.500 -0.091 0.000 2.390 522 R HA 0.324 4.665 4.340 0.000 0.000 0.291 522 R C -1.102 175.288 176.300 0.149 0.000 1.070 522 R CA -0.296 55.828 56.100 0.040 0.000 1.014 522 R CB 0.407 30.747 30.300 0.068 0.000 1.007 522 R HN 0.790 nan 8.270 nan 0.000 0.466 523 Y N 0.068 120.433 120.300 0.109 0.000 2.534 523 Y HA 0.683 5.233 4.550 0.001 0.000 0.345 523 Y C -0.274 175.710 175.900 0.139 0.000 1.031 523 Y CA -1.641 56.528 58.100 0.116 0.000 1.022 523 Y CB 1.792 40.317 38.460 0.108 0.000 1.292 523 Y HN 0.682 nan 8.280 nan 0.000 0.459 524 G N 0.726 109.690 108.800 0.273 0.000 3.013 524 G HA2 0.529 4.489 3.960 0.000 0.000 0.278 524 G HA3 0.529 4.489 3.960 0.000 0.000 0.278 524 G C -1.225 173.778 174.900 0.172 0.000 1.353 524 G CA -1.105 44.110 45.100 0.191 0.000 1.043 524 G HN 0.527 nan 8.290 nan 0.000 0.523 525 V N 1.043 121.057 119.914 0.167 0.000 2.655 525 V HA 0.416 4.536 4.120 0.000 0.000 0.300 525 V C 1.242 177.422 176.094 0.144 0.000 1.044 525 V CA -0.110 62.314 62.300 0.207 0.000 1.095 525 V CB 0.634 32.577 31.823 0.200 0.000 0.952 525 V HN 0.992 nan 8.190 nan 0.000 0.485 526 A N 4.552 127.444 122.820 0.121 0.000 2.466 526 A HA 0.449 4.769 4.320 0.000 0.000 0.238 526 A C 0.297 177.922 177.584 0.069 0.000 1.074 526 A CA -0.287 51.797 52.037 0.078 0.000 0.774 526 A CB 0.083 19.111 19.000 0.046 0.000 1.015 526 A HN 1.043 nan 8.150 nan 0.000 0.498 527 E N 0.407 120.639 120.200 0.054 0.000 2.232 527 E HA 0.769 5.119 4.350 0.000 0.000 0.264 527 E C 0.428 177.049 176.600 0.034 0.000 0.973 527 E CA -0.227 56.200 56.400 0.044 0.000 0.849 527 E CB 0.963 30.688 29.700 0.042 0.000 1.198 527 E HN 1.928 nan 8.360 nan 0.000 0.407 528 G N 0.514 109.331 108.800 0.028 0.000 2.418 528 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 528 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 528 G C -0.778 174.134 174.900 0.020 0.000 1.202 528 G CA -0.470 44.644 45.100 0.024 0.000 1.061 528 G HN 0.695 nan 8.290 nan 0.000 0.563 529 R N 0.732 121.246 120.500 0.024 0.000 2.537 529 R HA 0.466 4.806 4.340 0.000 0.000 0.281 529 R C 0.635 176.948 176.300 0.022 0.000 0.988 529 R CA 1.032 57.139 56.100 0.012 0.000 1.077 529 R CB -0.028 30.288 30.300 0.028 0.000 0.932 529 R HN 1.363 nan 8.270 nan 0.000 0.409 530 A N 3.785 126.588 122.820 -0.029 0.000 2.356 530 A HA 0.433 4.753 4.320 0.000 0.000 0.323 530 A C -0.946 176.572 177.584 -0.111 0.000 1.119 530 A CA -0.796 51.212 52.037 -0.049 0.000 0.790 530 A CB 1.142 20.106 19.000 -0.059 0.000 1.273 530 A HN 0.837 nan 8.150 nan 0.000 0.452 531 E N 0.770 120.904 120.200 -0.111 0.000 2.263 531 E HA 0.737 5.088 4.350 0.000 0.000 0.264 531 E C -1.602 174.935 176.600 -0.105 0.000 0.923 531 E CA -0.798 55.522 56.400 -0.135 0.000 0.802 531 E CB 1.961 31.634 29.700 -0.044 0.000 1.228 531 E HN 0.556 nan 8.360 nan 0.000 0.417 532 L N 2.236 123.437 121.223 -0.038 0.000 2.406 532 L HA 0.509 4.849 4.340 0.000 0.000 0.272 532 L C -1.625 175.270 176.870 0.042 0.000 0.980 532 L CA -0.559 54.280 54.840 -0.000 0.000 0.831 532 L CB 1.478 43.577 42.059 0.067 0.000 1.253 532 L HN 0.565 nan 8.230 nan 0.000 0.406 533 N N 3.381 122.109 118.700 0.047 0.000 2.314 533 N HA 0.808 5.548 4.740 0.000 0.000 0.304 533 N C -0.543 175.018 175.510 0.086 0.000 1.073 533 N CA -0.326 52.773 53.050 0.082 0.000 0.822 533 N CB 2.412 40.964 38.487 0.108 0.000 1.280 533 N HN 0.812 nan 8.380 nan 0.000 0.489 534 G N -0.514 108.372 108.800 0.143 0.000 2.619 534 G HA2 0.538 4.498 3.960 0.000 0.000 0.305 534 G HA3 0.538 4.498 3.960 0.000 0.000 0.305 534 G C -1.807 173.217 174.900 0.207 0.000 1.330 534 G CA -0.314 44.863 45.100 0.129 0.000 0.789 534 G HN 0.291 nan 8.290 nan 0.000 0.487 535 V N 0.376 120.422 119.914 0.220 0.000 2.569 535 V HA 0.692 4.812 4.120 0.000 0.000 0.301 535 V C 0.229 176.409 176.094 0.145 0.000 1.044 535 V CA -0.533 61.899 62.300 0.219 0.000 0.874 535 V CB 1.302 33.286 31.823 0.267 0.000 1.002 535 V HN 1.362 nan 8.190 nan 0.000 0.424 536 A N 6.420 129.333 122.820 0.155 0.000 2.309 536 A HA 0.862 5.182 4.320 0.000 0.000 0.290 536 A C -0.668 176.983 177.584 0.112 0.000 1.206 536 A CA -0.164 51.968 52.037 0.158 0.000 0.850 536 A CB 0.227 19.415 19.000 0.314 0.000 1.118 536 A HN 0.789 nan 8.150 nan 0.000 0.523 537 L N 1.799 123.031 121.223 0.016 0.000 2.323 537 L HA 0.547 4.887 4.340 0.000 0.000 0.265 537 L C -0.450 176.272 176.870 -0.246 0.000 1.012 537 L CA -0.837 53.905 54.840 -0.163 0.000 0.820 537 L CB 2.013 43.839 42.059 -0.389 0.000 1.334 537 L HN 0.769 nan 8.230 nan 0.000 0.427 538 H N 1.259 120.106 119.070 -0.371 0.000 2.924 538 H HA 0.531 5.087 4.556 0.000 0.000 0.333 538 H C -1.562 173.675 175.328 -0.153 0.000 0.979 538 H CA -0.987 54.922 56.048 -0.232 0.000 1.326 538 H CB 0.917 30.647 29.762 -0.054 0.000 1.600 538 H HN 0.166 nan 8.280 nan 0.000 0.520 539 F N 1.783 121.877 119.950 0.241 0.000 2.507 539 F HA 0.508 5.035 4.527 0.000 0.000 0.327 539 F C 0.348 176.155 175.800 0.012 0.000 1.068 539 F CA -0.855 57.203 58.000 0.097 0.000 0.965 539 F CB 1.654 40.722 39.000 0.113 0.000 1.192 539 F HN 0.431 nan 8.300 nan 0.000 0.476 540 E N -0.080 120.235 120.200 0.193 0.000 2.313 540 E HA 0.458 4.809 4.350 0.000 0.000 0.280 540 E C -0.048 176.586 176.600 0.056 0.000 0.898 540 E CA -0.288 56.155 56.400 0.072 0.000 0.803 540 E CB 1.520 31.209 29.700 -0.019 0.000 1.286 540 E HN 0.869 nan 8.360 nan 0.000 0.401 541 G N 2.675 111.503 108.800 0.046 0.000 2.273 541 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 541 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 541 G C 0.853 175.753 174.900 0.000 0.000 1.047 541 G CA 0.599 45.711 45.100 0.020 0.000 0.869 541 G HN 1.390 nan 8.290 nan 0.000 0.502 542 G N -1.839 106.955 108.800 -0.010 0.000 2.143 542 G HA2 -0.217 3.744 3.960 0.000 0.000 0.249 542 G HA3 -0.217 3.744 3.960 0.000 0.000 0.249 542 G C 0.224 175.061 174.900 -0.107 0.000 0.981 542 G CA 1.272 46.324 45.100 -0.080 0.000 0.665 542 G HN 1.158 nan 8.290 nan 0.000 0.528 543 K N -0.494 119.893 120.400 -0.022 0.000 2.444 543 K HA 0.779 5.099 4.320 0.000 0.000 0.252 543 K C -0.097 176.624 176.600 0.202 0.000 0.993 543 K CA -0.370 55.930 56.287 0.022 0.000 0.847 543 K CB 2.116 34.635 32.500 0.030 0.000 1.340 543 K HN 0.566 nan 8.250 nan 0.000 0.446 544 A N 0.631 123.607 122.820 0.260 0.000 2.328 544 A HA 0.300 4.620 4.320 0.000 0.000 0.284 544 A C 0.667 178.369 177.584 0.196 0.000 1.160 544 A CA -0.251 52.030 52.037 0.406 0.000 0.818 544 A CB 0.037 19.273 19.000 0.393 0.000 1.087 544 A HN 0.825 nan 8.150 nan 0.000 0.504 545 T N -1.342 113.299 114.554 0.145 0.000 3.044 545 T HA 0.586 4.936 4.350 0.000 0.000 0.260 545 T C 0.217 174.965 174.700 0.081 0.000 1.019 545 T CA 0.589 62.728 62.100 0.065 0.000 0.921 545 T CB -0.021 68.830 68.868 -0.029 0.000 1.053 545 T HN 1.925 nan 8.240 nan 0.000 0.533 546 A N 0.249 123.141 122.820 0.121 0.000 2.565 546 A HA 0.797 5.117 4.320 0.000 0.000 0.298 546 A C -1.262 176.394 177.584 0.119 0.000 1.062 546 A CA -0.472 51.641 52.037 0.126 0.000 0.723 546 A CB 0.787 19.884 19.000 0.161 0.000 1.282 546 A HN 1.142 nan 8.150 nan 0.000 0.400 547 A N 2.389 125.274 122.820 0.109 0.000 2.429 547 A HA 0.805 5.125 4.320 0.000 0.000 0.289 547 A C -0.894 176.752 177.584 0.104 0.000 1.043 547 A CA 0.165 52.266 52.037 0.107 0.000 0.722 547 A CB 0.937 20.006 19.000 0.114 0.000 1.243 547 A HN 1.498 nan 8.150 nan 0.000 0.415 548 E N 2.023 122.292 120.200 0.115 0.000 2.366 548 E HA 0.592 4.942 4.350 0.000 0.000 0.278 548 E C -0.887 175.798 176.600 0.142 0.000 0.923 548 E CA -1.096 55.373 56.400 0.115 0.000 0.761 548 E CB 1.469 31.236 29.700 0.111 0.000 1.231 548 E HN 0.582 nan 8.360 nan 0.000 0.443 549 R N 1.046 121.621 120.500 0.124 0.000 2.641 549 R HA 0.227 4.567 4.340 0.000 0.000 0.269 549 R C -1.020 175.384 176.300 0.173 0.000 1.074 549 R CA -0.241 55.941 56.100 0.136 0.000 1.133 549 R CB 0.452 30.803 30.300 0.085 0.000 1.029 549 R HN 0.584 nan 8.270 nan 0.000 0.488 550 Y N 1.531 121.881 120.300 0.084 0.000 2.361 550 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 550 Y C -0.808 175.139 175.900 0.079 0.000 0.965 550 Y CA -0.817 57.338 58.100 0.092 0.000 1.091 550 Y CB 1.349 39.871 38.460 0.105 0.000 1.182 550 Y HN 0.469 nan 8.280 nan 0.000 0.450 551 R N 6.611 126.700 120.500 -0.686 0.000 2.564 551 R HA 0.492 4.832 4.340 0.000 0.000 0.284 551 R C -2.454 173.578 176.300 -0.447 0.000 1.031 551 R CA -0.709 55.157 56.100 -0.390 0.000 0.904 551 R CB 1.455 31.640 30.300 -0.190 0.000 1.199 551 R HN 0.700 nan 8.270 nan 0.000 0.443 552 F N 6.011 125.711 119.950 -0.417 0.000 2.561 552 F HA 0.574 5.102 4.527 0.001 0.000 0.313 552 F C -1.414 174.190 175.800 -0.326 0.000 1.126 552 F CA -0.810 56.956 58.000 -0.389 0.000 0.918 552 F CB 1.366 40.037 39.000 -0.548 0.000 1.199 552 F HN 0.278 nan 8.300 nan 0.000 0.444 553 I N 5.563 125.449 120.570 -1.140 0.000 2.406 553 I HA 0.260 4.430 4.170 0.000 0.000 0.290 553 I C -0.399 174.932 176.117 -1.310 0.000 0.999 553 I CA -0.708 60.021 61.300 -0.952 0.000 1.124 553 I CB 1.736 39.298 38.000 -0.730 0.000 1.289 553 I HN 0.695 nan 8.210 nan 0.000 0.441 554 E N 5.365 125.051 120.200 -0.856 0.000 2.398 554 E HA 0.113 4.463 4.350 0.000 0.000 0.263 554 E C -0.535 175.873 176.600 -0.320 0.000 1.046 554 E CA -0.611 55.501 56.400 -0.481 0.000 0.908 554 E CB 0.930 30.608 29.700 -0.037 0.000 0.963 554 E HN 0.420 nan 8.360 nan 0.000 0.431 555 D N 0.000 120.291 120.400 -0.181 0.000 6.856 555 D HA 0.000 4.640 4.640 0.000 0.000 0.175 555 D CA 0.000 53.929 54.000 -0.119 0.000 0.868 555 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 555 D HN 0.000 nan 8.370 nan 0.000 0.683