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 1uom_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLESAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK SVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFLSSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLX XXXXXXXXPL YDLLLEMLDA H 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.579 177.584 -0.008 0.000 1.274 307 A CA 0.000 52.047 52.037 0.016 0.000 0.836 307 A CB 0.000 19.038 19.000 0.062 0.000 0.831 308 L N 2.082 123.300 121.223 -0.008 0.000 2.610 308 L HA 0.249 4.589 4.340 0.001 0.000 0.232 308 L C 1.626 178.483 176.870 -0.021 0.000 1.149 308 L CA 1.704 56.525 54.840 -0.031 0.000 0.872 308 L CB 0.101 42.140 42.059 -0.033 0.000 0.992 308 L HN 0.388 nan 8.230 nan 0.000 0.447 309 S N -1.470 114.222 115.700 -0.014 0.000 2.512 309 S HA 0.286 4.757 4.470 0.001 0.000 0.216 309 S C 0.796 175.383 174.600 -0.020 0.000 1.006 309 S CA -0.440 57.751 58.200 -0.015 0.000 0.915 309 S CB 0.173 63.368 63.200 -0.008 0.000 0.824 309 S HN 0.149 nan 8.310 nan 0.000 0.497 310 L N 2.396 123.607 121.223 -0.021 0.000 2.543 310 L HA 0.023 4.364 4.340 0.001 0.000 0.285 310 L C 0.799 177.647 176.870 -0.036 0.000 1.236 310 L CA 0.418 55.244 54.840 -0.024 0.000 0.871 310 L CB 0.283 42.329 42.059 -0.022 0.000 1.121 310 L HN 0.076 nan 8.230 nan 0.000 0.501 311 T N 2.069 116.599 114.554 -0.040 0.000 2.899 311 T HA 0.283 4.634 4.350 0.001 0.000 0.284 311 T C 1.090 175.744 174.700 -0.076 0.000 1.004 311 T CA 0.087 62.148 62.100 -0.065 0.000 1.043 311 T CB 1.724 70.556 68.868 -0.060 0.000 1.013 311 T HN 0.748 nan 8.240 nan 0.000 0.518 312 A N 2.213 124.950 122.820 -0.138 0.000 1.849 312 A HA -0.155 4.165 4.320 0.001 0.000 0.217 312 A C 1.925 179.489 177.584 -0.033 0.000 1.202 312 A CA 2.126 54.088 52.037 -0.125 0.000 0.629 312 A CB -0.878 17.911 19.000 -0.352 0.000 0.834 312 A HN 0.837 nan 8.150 nan 0.000 0.447 313 D N -0.471 119.913 120.400 -0.028 0.000 2.265 313 D HA -0.138 4.502 4.640 0.001 0.000 0.208 313 D C 2.116 178.428 176.300 0.020 0.000 0.977 313 D CA 1.388 55.412 54.000 0.040 0.000 0.871 313 D CB -0.357 40.475 40.800 0.054 0.000 0.925 313 D HN 0.700 nan 8.370 nan 0.000 0.485 314 Q N -0.772 119.026 119.800 -0.003 0.000 2.187 314 Q HA 0.003 4.344 4.340 0.001 0.000 0.199 314 Q C 1.954 177.953 176.000 -0.000 0.000 0.957 314 Q CA 0.498 56.300 55.803 -0.001 0.000 0.857 314 Q CB -0.035 28.697 28.738 -0.010 0.000 0.929 314 Q HN 0.195 nan 8.270 nan 0.000 0.453 315 M N 0.309 119.905 119.600 -0.006 0.000 2.132 315 M HA -0.098 4.383 4.480 0.001 0.000 0.263 315 M C 1.814 178.116 176.300 0.003 0.000 1.065 315 M CA 1.367 56.663 55.300 -0.007 0.000 1.122 315 M CB -0.043 32.549 32.600 -0.014 0.000 1.365 315 M HN -0.036 nan 8.290 nan 0.000 0.411 316 V N -0.605 119.318 119.914 0.015 0.000 2.453 316 V HA -0.177 3.943 4.120 0.001 0.000 0.247 316 V C 2.259 178.369 176.094 0.027 0.000 1.048 316 V CA 1.905 64.218 62.300 0.022 0.000 1.049 316 V CB -0.883 30.963 31.823 0.038 0.000 0.672 316 V HN 0.510 nan 8.190 nan 0.000 0.457 317 S N 0.314 116.031 115.700 0.027 0.000 2.387 317 S HA -0.065 4.406 4.470 0.001 0.000 0.226 317 S C 2.216 176.833 174.600 0.029 0.000 1.026 317 S CA 1.215 59.433 58.200 0.030 0.000 0.972 317 S CB -0.338 62.878 63.200 0.027 0.000 0.814 317 S HN 0.630 nan 8.310 nan 0.000 0.477 318 A N 1.539 124.370 122.820 0.019 0.000 1.898 318 A HA 0.042 4.362 4.320 0.001 0.000 0.216 318 A C 2.089 179.686 177.584 0.022 0.000 1.181 318 A CA 1.063 53.109 52.037 0.014 0.000 0.620 318 A CB -0.636 18.363 19.000 -0.001 0.000 0.819 318 A HN 0.439 nan 8.150 nan 0.000 0.442 319 L N -1.389 119.849 121.223 0.024 0.000 2.072 319 L HA -0.090 4.250 4.340 0.001 0.000 0.205 319 L C 2.470 179.391 176.870 0.085 0.000 1.079 319 L CA 0.594 55.464 54.840 0.051 0.000 0.752 319 L CB -0.497 41.578 42.059 0.028 0.000 0.906 319 L HN 0.301 nan 8.230 nan 0.000 0.436 320 L N 0.164 121.422 121.223 0.059 0.000 2.079 320 L HA -0.242 4.098 4.340 0.001 0.000 0.210 320 L C 1.839 178.759 176.870 0.084 0.000 1.081 320 L CA 1.830 56.711 54.840 0.068 0.000 0.752 320 L CB -0.552 41.541 42.059 0.057 0.000 0.896 320 L HN 0.200 nan 8.230 nan 0.000 0.433 321 D N -1.185 119.260 120.400 0.075 0.000 2.224 321 D HA -0.050 4.591 4.640 0.001 0.000 0.205 321 D C 2.106 178.468 176.300 0.102 0.000 0.965 321 D CA 1.078 55.124 54.000 0.076 0.000 0.852 321 D CB -0.039 40.794 40.800 0.056 0.000 0.947 321 D HN 0.363 nan 8.370 nan 0.000 0.494 322 A N 0.461 123.358 122.820 0.129 0.000 2.167 322 A HA -0.048 4.272 4.320 0.001 0.000 0.214 322 A C 0.859 178.643 177.584 0.335 0.000 1.151 322 A CA 0.253 52.409 52.037 0.198 0.000 0.735 322 A CB -0.087 19.001 19.000 0.147 0.000 0.802 322 A HN -0.031 nan 8.150 nan 0.000 0.467 323 E N 1.350 121.689 120.200 0.232 0.000 2.608 323 E HA 0.058 4.408 4.350 0.001 0.000 0.259 323 E C -2.129 174.545 176.600 0.123 0.000 0.951 323 E CA -0.694 55.791 56.400 0.143 0.000 0.945 323 E CB 0.075 29.836 29.700 0.102 0.000 0.916 323 E HN 0.312 nan 8.360 nan 0.000 0.477 324 P HA 0.227 nan 4.420 nan 0.000 0.275 324 P C -2.380 174.933 177.300 0.021 0.000 1.266 324 P CA -0.987 62.154 63.100 0.068 0.000 0.793 324 P CB -0.131 31.570 31.700 0.002 0.000 1.074 325 P HA 0.368 nan 4.420 nan 0.000 0.281 325 P C -0.643 176.607 177.300 -0.084 0.000 1.264 325 P CA -0.338 62.726 63.100 -0.059 0.000 0.824 325 P CB 0.533 32.167 31.700 -0.111 0.000 1.092 326 I N 1.780 122.333 120.570 -0.030 0.000 2.282 326 I HA 0.154 4.324 4.170 0.001 0.000 0.290 326 I C 0.379 176.493 176.117 -0.005 0.000 1.090 326 I CA -0.378 60.902 61.300 -0.033 0.000 1.231 326 I CB -0.148 37.833 38.000 -0.030 0.000 1.434 326 I HN 0.096 nan 8.210 nan 0.000 0.487 327 L N 5.698 126.902 121.223 -0.031 0.000 2.476 327 L HA 0.193 4.534 4.340 0.001 0.000 0.264 327 L C -0.472 176.443 176.870 0.076 0.000 1.224 327 L CA -0.126 54.743 54.840 0.048 0.000 0.821 327 L CB 0.151 42.214 42.059 0.007 0.000 1.101 327 L HN 0.358 nan 8.230 nan 0.000 0.488 328 Y N -0.337 119.965 120.300 0.004 0.000 2.496 328 Y HA 0.212 4.762 4.550 0.001 0.000 0.331 328 Y C 0.564 176.493 175.900 0.049 0.000 1.140 328 Y CA -0.336 57.779 58.100 0.026 0.000 1.166 328 Y CB 1.962 40.437 38.460 0.025 0.000 1.249 328 Y HN 0.465 nan 8.280 nan 0.000 0.479 329 S N 1.107 116.913 115.700 0.176 0.000 2.528 329 S HA 0.128 4.599 4.470 0.001 0.000 0.277 329 S C -0.174 174.553 174.600 0.212 0.000 1.297 329 S CA -0.581 57.715 58.200 0.161 0.000 1.052 329 S CB 0.132 63.414 63.200 0.137 0.000 0.917 329 S HN 0.670 nan 8.310 nan 0.000 0.492 330 E N 3.860 124.163 120.200 0.172 0.000 2.148 330 E HA 0.100 4.450 4.350 0.001 0.000 0.308 330 E C -1.281 175.444 176.600 0.207 0.000 1.278 330 E CA -0.083 56.410 56.400 0.156 0.000 1.368 330 E CB 0.073 29.839 29.700 0.109 0.000 1.229 330 E HN 0.567 nan 8.360 nan 0.000 0.494 331 Y N 1.237 121.587 120.300 0.083 0.000 2.393 331 Y HA 0.217 4.768 4.550 0.001 0.000 0.341 331 Y C -0.533 175.415 175.900 0.080 0.000 0.988 331 Y CA -1.903 56.250 58.100 0.088 0.000 1.078 331 Y CB 1.191 39.724 38.460 0.121 0.000 1.203 331 Y HN 0.019 nan 8.280 nan 0.000 0.453 332 D N 8.522 128.724 120.400 -0.331 0.000 2.342 332 D HA 0.141 4.781 4.640 0.001 0.000 0.260 332 D C -1.642 174.178 176.300 -0.801 0.000 1.278 332 D CA -2.136 51.625 54.000 -0.400 0.000 0.910 332 D CB 1.309 42.008 40.800 -0.168 0.000 1.079 332 D HN 0.466 nan 8.370 nan 0.000 0.496 333 P HA -0.148 nan 4.420 nan 0.000 0.221 333 P C 0.920 178.083 177.300 -0.229 0.000 1.145 333 P CA 1.084 63.929 63.100 -0.424 0.000 0.795 333 P CB -0.008 31.581 31.700 -0.184 0.000 0.775 334 T N -4.563 109.886 114.554 -0.175 0.000 3.107 334 T HA 0.147 4.498 4.350 0.001 0.000 0.249 334 T C 0.897 175.573 174.700 -0.041 0.000 1.096 334 T CA -0.327 61.727 62.100 -0.077 0.000 1.012 334 T CB -0.037 68.798 68.868 -0.054 0.000 0.977 334 T HN -0.016 nan 8.240 nan 0.000 0.527 335 R N 1.674 122.139 120.500 -0.059 0.000 2.474 335 R HA 0.473 4.814 4.340 0.001 0.000 0.295 335 R C -2.855 173.537 176.300 0.152 0.000 0.980 335 R CA -2.385 53.738 56.100 0.037 0.000 0.934 335 R CB 0.774 31.100 30.300 0.043 0.000 1.101 335 R HN 0.087 nan 8.270 nan 0.000 0.469 336 P HA -0.083 nan 4.420 nan 0.000 0.261 336 P C -0.248 177.210 177.300 0.263 0.000 1.183 336 P CA 0.328 63.535 63.100 0.178 0.000 0.761 336 P CB 0.216 31.977 31.700 0.101 0.000 0.785 337 F N 3.498 123.546 119.950 0.163 0.000 2.259 337 F HA -0.135 4.392 4.527 0.001 0.000 0.298 337 F C 1.993 177.803 175.800 0.016 0.000 1.088 337 F CA 1.568 59.628 58.000 0.101 0.000 1.358 337 F CB -0.391 38.644 39.000 0.058 0.000 1.040 337 F HN 0.267 nan 8.300 nan 0.000 0.505 338 S N 0.217 115.914 115.700 -0.005 0.000 2.641 338 S HA -0.166 4.304 4.470 0.001 0.000 0.239 338 S C 0.774 175.281 174.600 -0.156 0.000 0.972 338 S CA 0.894 59.033 58.200 -0.101 0.000 0.954 338 S CB -1.091 62.112 63.200 0.005 0.000 0.767 338 S HN 0.789 nan 8.310 nan 0.000 0.539 339 E N -1.461 118.631 120.200 -0.180 0.000 2.933 339 E HA 0.479 4.829 4.350 0.001 0.000 0.175 339 E C 0.775 177.291 176.600 -0.140 0.000 0.932 339 E CA 0.134 56.455 56.400 -0.131 0.000 1.340 339 E CB -0.114 29.558 29.700 -0.048 0.000 1.025 339 E HN 0.344 nan 8.360 nan 0.000 0.461 340 A N 1.168 123.820 122.820 -0.280 0.000 2.218 340 A HA 0.216 4.536 4.320 0.001 0.000 0.209 340 A C 1.038 178.497 177.584 -0.208 0.000 1.168 340 A CA 0.574 52.485 52.037 -0.210 0.000 0.804 340 A CB -0.015 18.774 19.000 -0.351 0.000 0.834 340 A HN 0.419 nan 8.150 nan 0.000 0.482 341 S N -2.077 113.476 115.700 -0.245 0.000 3.644 341 S HA -0.177 4.294 4.470 0.001 0.000 0.584 341 S C 0.608 175.094 174.600 -0.191 0.000 0.658 341 S CA 0.859 58.956 58.200 -0.172 0.000 1.414 341 S CB -1.808 61.337 63.200 -0.093 0.000 0.901 341 S HN 1.020 nan 8.310 nan 0.000 0.867 342 M N 4.822 124.285 119.600 -0.229 0.000 2.082 342 M HA -0.098 4.382 4.480 0.001 0.000 0.258 342 M C 1.708 177.932 176.300 -0.126 0.000 1.069 342 M CA 3.231 58.420 55.300 -0.186 0.000 1.102 342 M CB -0.468 32.039 32.600 -0.154 0.000 1.336 342 M HN 0.844 nan 8.290 nan 0.000 0.404 343 M N 0.081 119.631 119.600 -0.084 0.000 2.086 343 M HA 0.039 4.519 4.480 0.001 0.000 0.261 343 M C 2.081 178.358 176.300 -0.038 0.000 1.067 343 M CA 2.199 57.475 55.300 -0.040 0.000 1.116 343 M CB -1.361 31.245 32.600 0.010 0.000 1.348 343 M HN 0.412 nan 8.290 nan 0.000 0.407 344 G N -0.044 108.731 108.800 -0.042 0.000 2.469 344 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 344 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 344 G C 1.534 176.420 174.900 -0.025 0.000 1.150 344 G CA 1.287 46.372 45.100 -0.025 0.000 0.763 344 G HN 0.492 nan 8.290 nan 0.000 0.561 345 L N -0.550 120.641 121.223 -0.054 0.000 1.994 345 L HA -0.067 4.273 4.340 0.001 0.000 0.208 345 L C 2.842 179.674 176.870 -0.063 0.000 1.071 345 L CA 0.465 55.277 54.840 -0.047 0.000 0.745 345 L CB -0.509 41.500 42.059 -0.084 0.000 0.892 345 L HN 0.128 nan 8.230 nan 0.000 0.431 346 L N -0.475 120.672 121.223 -0.127 0.000 2.042 346 L HA -0.212 4.128 4.340 0.001 0.000 0.210 346 L C 2.639 179.497 176.870 -0.019 0.000 1.076 346 L CA 1.985 56.741 54.840 -0.140 0.000 0.749 346 L CB -1.373 40.558 42.059 -0.212 0.000 0.893 346 L HN 0.241 nan 8.230 nan 0.000 0.432 347 T N -0.244 114.312 114.554 0.002 0.000 2.652 347 T HA -0.172 4.179 4.350 0.001 0.000 0.267 347 T C 1.704 176.430 174.700 0.042 0.000 1.039 347 T CA 1.614 63.738 62.100 0.040 0.000 1.153 347 T CB -0.300 68.589 68.868 0.035 0.000 0.863 347 T HN 0.336 nan 8.240 nan 0.000 0.428 348 N N 1.294 120.013 118.700 0.031 0.000 2.166 348 N HA -0.047 4.693 4.740 0.001 0.000 0.186 348 N C 1.813 177.356 175.510 0.055 0.000 1.019 348 N CA 0.669 53.744 53.050 0.041 0.000 0.856 348 N CB -0.588 37.925 38.487 0.043 0.000 0.993 348 N HN 0.236 nan 8.380 nan 0.000 0.426 349 L N 1.236 122.491 121.223 0.052 0.000 1.994 349 L HA -0.027 4.314 4.340 0.001 0.000 0.208 349 L C 2.198 179.120 176.870 0.087 0.000 1.071 349 L CA 1.662 56.542 54.840 0.067 0.000 0.745 349 L CB -0.933 41.157 42.059 0.052 0.000 0.892 349 L HN 0.126 nan 8.230 nan 0.000 0.431 350 A N -0.705 122.175 122.820 0.099 0.000 1.902 350 A HA -0.228 4.092 4.320 0.001 0.000 0.217 350 A C 1.938 179.592 177.584 0.116 0.000 1.181 350 A CA 1.884 54.007 52.037 0.143 0.000 0.623 350 A CB -0.966 18.160 19.000 0.210 0.000 0.818 350 A HN 0.561 nan 8.150 nan 0.000 0.443 351 D N -0.625 119.818 120.400 0.072 0.000 2.182 351 D HA -0.121 4.520 4.640 0.001 0.000 0.201 351 D C 2.094 178.427 176.300 0.054 0.000 0.986 351 D CA 1.054 55.071 54.000 0.029 0.000 0.847 351 D CB -0.273 40.533 40.800 0.011 0.000 0.942 351 D HN 0.459 nan 8.370 nan 0.000 0.467 352 R N 0.210 120.763 120.500 0.088 0.000 2.127 352 R HA 0.038 4.379 4.340 0.001 0.000 0.217 352 R C 1.979 178.401 176.300 0.202 0.000 1.074 352 R CA 0.580 56.758 56.100 0.129 0.000 0.991 352 R CB 0.104 30.482 30.300 0.129 0.000 0.895 352 R HN 0.277 nan 8.270 nan 0.000 0.450 353 E N 0.655 120.952 120.200 0.162 0.000 2.152 353 E HA -0.173 4.177 4.350 0.001 0.000 0.192 353 E C 1.819 178.533 176.600 0.189 0.000 0.983 353 E CA 0.572 57.076 56.400 0.173 0.000 0.818 353 E CB -0.016 29.752 29.700 0.113 0.000 0.758 353 E HN 0.076 nan 8.360 nan 0.000 0.467 354 L N 0.922 122.231 121.223 0.143 0.000 2.043 354 L HA -0.202 4.138 4.340 0.001 0.000 0.212 354 L C 2.176 179.103 176.870 0.096 0.000 1.075 354 L CA 1.453 56.360 54.840 0.111 0.000 0.752 354 L CB -0.331 41.737 42.059 0.015 0.000 0.891 354 L HN -0.047 nan 8.230 nan 0.000 0.432 355 V N -0.734 119.225 119.914 0.075 0.000 2.332 355 V HA -0.340 3.780 4.120 0.001 0.000 0.248 355 V C 2.366 178.449 176.094 -0.019 0.000 1.055 355 V CA 2.207 64.508 62.300 0.002 0.000 1.038 355 V CB -1.036 30.752 31.823 -0.058 0.000 0.651 355 V HN 0.577 nan 8.190 nan 0.000 0.450 356 H N -1.425 117.691 119.070 0.077 0.000 2.495 356 H HA -0.007 4.549 4.556 0.001 0.000 0.287 356 H C 2.088 177.504 175.328 0.147 0.000 1.033 356 H CA 1.438 57.544 56.048 0.097 0.000 1.307 356 H CB -0.132 29.678 29.762 0.081 0.000 1.401 356 H HN 0.285 nan 8.280 nan 0.000 0.555 357 M N -0.223 119.528 119.600 0.251 0.000 2.159 357 M HA -0.144 4.337 4.480 0.001 0.000 0.263 357 M C 1.353 177.844 176.300 0.318 0.000 1.063 357 M CA 1.403 56.883 55.300 0.301 0.000 1.110 357 M CB 0.057 32.797 32.600 0.234 0.000 1.374 357 M HN 0.228 nan 8.290 nan 0.000 0.411 358 I N 1.398 122.070 120.570 0.171 0.000 2.163 358 I HA -0.330 3.840 4.170 0.001 0.000 0.243 358 I C 2.020 178.185 176.117 0.080 0.000 1.085 358 I CA 1.442 62.801 61.300 0.100 0.000 1.347 358 I CB -1.032 37.002 38.000 0.058 0.000 1.044 358 I HN 0.339 nan 8.210 nan 0.000 0.408 359 N N -0.603 118.153 118.700 0.094 0.000 2.104 359 N HA -0.269 4.471 4.740 0.001 0.000 0.190 359 N C 1.655 177.226 175.510 0.102 0.000 1.024 359 N CA 1.459 54.558 53.050 0.081 0.000 0.853 359 N CB -0.720 37.815 38.487 0.080 0.000 1.008 359 N HN 0.574 nan 8.380 nan 0.000 0.424 360 W N 2.029 123.324 121.300 -0.007 0.000 2.354 360 W HA -0.048 4.612 4.660 0.001 0.000 0.315 360 W C 2.345 178.798 176.519 -0.110 0.000 1.206 360 W CA 2.209 59.533 57.345 -0.035 0.000 1.290 360 W CB -0.668 28.777 29.460 -0.026 0.000 1.152 360 W HN 0.068 nan 8.180 nan 0.000 0.489 361 A N 1.000 123.488 122.820 -0.553 0.000 1.908 361 A HA -0.234 4.087 4.320 0.001 0.000 0.218 361 A C 2.015 179.164 177.584 -0.724 0.000 1.181 361 A CA 2.017 53.364 52.037 -1.149 0.000 0.627 361 A CB -0.848 17.571 19.000 -0.968 0.000 0.818 361 A HN 0.223 nan 8.150 nan 0.000 0.445 362 K N -0.277 119.998 120.400 -0.209 0.000 2.281 362 K HA -0.081 4.240 4.320 0.001 0.000 0.203 362 K C 1.688 178.268 176.600 -0.034 0.000 1.046 362 K CA 1.133 57.454 56.287 0.056 0.000 0.938 362 K CB -0.226 32.307 32.500 0.055 0.000 0.737 362 K HN 0.557 nan 8.250 nan 0.000 0.458 363 R N 0.135 120.529 120.500 -0.176 0.000 2.334 363 R HA 0.116 4.457 4.340 0.001 0.000 0.216 363 R C 0.122 176.295 176.300 -0.210 0.000 0.905 363 R CA -0.128 55.886 56.100 -0.143 0.000 1.064 363 R CB 0.550 30.799 30.300 -0.085 0.000 1.046 363 R HN -0.165 nan 8.270 nan 0.000 0.508 364 V N 3.971 123.662 119.914 -0.371 0.000 2.470 364 V HA 0.110 4.230 4.120 0.001 0.000 0.276 364 V C -2.071 173.957 176.094 -0.110 0.000 1.040 364 V CA -1.769 60.330 62.300 -0.336 0.000 1.008 364 V CB 0.861 32.341 31.823 -0.572 0.000 0.990 364 V HN -0.016 nan 8.190 nan 0.000 0.477 365 P HA 0.095 nan 4.420 nan 0.000 0.260 365 P C 1.040 178.363 177.300 0.038 0.000 1.172 365 P CA 1.650 64.744 63.100 -0.009 0.000 0.760 365 P CB 0.342 32.029 31.700 -0.021 0.000 0.773 366 G N 2.457 111.311 108.800 0.090 0.000 2.253 366 G HA2 -0.388 3.572 3.960 0.001 0.000 0.251 366 G HA3 -0.388 3.572 3.960 0.001 0.000 0.251 366 G C 0.851 175.870 174.900 0.199 0.000 0.998 366 G CA 0.252 45.475 45.100 0.204 0.000 0.621 366 G HN 0.495 nan 8.290 nan 0.000 0.524 367 F N 2.258 122.195 119.950 -0.023 0.000 2.075 367 F HA -0.018 4.510 4.527 0.001 0.000 0.297 367 F C 2.769 178.535 175.800 -0.057 0.000 1.113 367 F CA 2.973 60.939 58.000 -0.057 0.000 1.218 367 F CB -0.473 38.439 39.000 -0.147 0.000 0.984 367 F HN 0.480 nan 8.300 nan 0.000 0.472 368 V N -2.171 117.704 119.914 -0.066 0.000 3.078 368 V HA -0.170 3.950 4.120 0.001 0.000 0.265 368 V C 1.617 177.593 176.094 -0.196 0.000 1.122 368 V CA 1.901 64.100 62.300 -0.167 0.000 1.141 368 V CB -0.992 30.803 31.823 -0.046 0.000 0.735 368 V HN 0.239 nan 8.190 nan 0.000 0.498 369 D N 0.711 121.008 120.400 -0.172 0.000 2.224 369 D HA 0.105 4.745 4.640 0.001 0.000 0.205 369 D C 1.222 177.345 176.300 -0.294 0.000 0.965 369 D CA 0.566 54.431 54.000 -0.225 0.000 0.852 369 D CB -0.028 40.600 40.800 -0.286 0.000 0.947 369 D HN 0.456 nan 8.370 nan 0.000 0.494 370 L N 0.466 121.502 121.223 -0.311 0.000 2.425 370 L HA 0.046 4.387 4.340 0.001 0.000 0.225 370 L C 0.968 177.681 176.870 -0.262 0.000 1.222 370 L CA 0.186 54.849 54.840 -0.295 0.000 0.832 370 L CB 0.066 41.935 42.059 -0.317 0.000 1.238 370 L HN -0.174 nan 8.230 nan 0.000 0.533 371 T N 0.604 115.030 114.554 -0.213 0.000 2.889 371 T HA 0.120 4.470 4.350 0.001 0.000 0.291 371 T C 0.888 175.479 174.700 -0.182 0.000 0.995 371 T CA -0.500 61.507 62.100 -0.155 0.000 1.092 371 T CB 1.282 70.096 68.868 -0.091 0.000 0.954 371 T HN 0.406 nan 8.240 nan 0.000 0.506 372 L N 3.494 124.590 121.223 -0.211 0.000 2.013 372 L HA -0.192 4.148 4.340 0.001 0.000 0.212 372 L C 2.269 178.960 176.870 -0.298 0.000 1.073 372 L CA 2.024 56.686 54.840 -0.297 0.000 0.753 372 L CB -0.610 41.221 42.059 -0.379 0.000 0.890 372 L HN 0.733 nan 8.230 nan 0.000 0.432 373 H N -0.938 118.122 119.070 -0.016 0.000 2.457 373 H HA -0.076 4.480 4.556 0.001 0.000 0.294 373 H C 1.691 177.088 175.328 0.114 0.000 1.064 373 H CA 1.415 57.505 56.048 0.070 0.000 1.330 373 H CB -0.106 29.738 29.762 0.137 0.000 1.395 373 H HN 0.461 nan 8.280 nan 0.000 0.541 374 D N 0.597 121.079 120.400 0.136 0.000 2.162 374 D HA -0.075 4.565 4.640 0.001 0.000 0.203 374 D C 2.243 178.657 176.300 0.190 0.000 0.967 374 D CA 0.576 54.711 54.000 0.225 0.000 0.840 374 D CB -0.064 40.728 40.800 -0.013 0.000 0.972 374 D HN 0.404 nan 8.370 nan 0.000 0.482 375 Q N 0.099 119.860 119.800 -0.066 0.000 2.084 375 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 375 Q C 2.268 178.333 176.000 0.108 0.000 0.978 375 Q CA 0.889 56.590 55.803 -0.170 0.000 0.844 375 Q CB 0.068 28.538 28.738 -0.446 0.000 0.898 375 Q HN 0.147 nan 8.270 nan 0.000 0.426 376 V N 0.095 120.009 119.914 -0.001 0.000 2.261 376 V HA -0.291 3.829 4.120 0.001 0.000 0.246 376 V C 2.124 178.233 176.094 0.025 0.000 1.047 376 V CA 2.292 64.537 62.300 -0.092 0.000 1.015 376 V CB -0.690 30.862 31.823 -0.452 0.000 0.642 376 V HN 0.442 nan 8.190 nan 0.000 0.446 377 H N 0.097 119.212 119.070 0.075 0.000 2.319 377 H HA -0.189 4.367 4.556 0.001 0.000 0.297 377 H C 2.040 177.428 175.328 0.100 0.000 1.097 377 H CA 2.219 58.358 56.048 0.152 0.000 1.285 377 H CB -0.292 29.623 29.762 0.255 0.000 1.368 377 H HN 0.322 nan 8.280 nan 0.000 0.495 378 L N -0.471 120.825 121.223 0.121 0.000 2.046 378 L HA -0.174 4.166 4.340 0.001 0.000 0.208 378 L C 2.600 179.509 176.870 0.065 0.000 1.077 378 L CA 1.149 56.026 54.840 0.062 0.000 0.747 378 L CB -0.411 41.806 42.059 0.264 0.000 0.896 378 L HN 0.326 nan 8.230 nan 0.000 0.432 379 L N -0.387 120.921 121.223 0.142 0.000 2.109 379 L HA -0.190 4.151 4.340 0.001 0.000 0.207 379 L C 2.614 179.596 176.870 0.186 0.000 1.086 379 L CA 1.068 56.002 54.840 0.156 0.000 0.760 379 L CB -0.373 41.781 42.059 0.158 0.000 0.910 379 L HN 0.333 nan 8.230 nan 0.000 0.437 380 E N -0.319 119.947 120.200 0.111 0.000 2.204 380 E HA -0.194 4.156 4.350 0.001 0.000 0.195 380 E C 1.990 178.704 176.600 0.190 0.000 0.990 380 E CA 1.384 57.885 56.400 0.168 0.000 0.821 380 E CB 0.182 29.938 29.700 0.093 0.000 0.750 380 E HN 0.364 nan 8.360 nan 0.000 0.477 381 S N -0.450 115.244 115.700 -0.009 0.000 2.439 381 S HA 0.117 4.587 4.470 0.001 0.000 0.224 381 S C 1.663 176.246 174.600 -0.028 0.000 1.029 381 S CA 0.607 58.768 58.200 -0.066 0.000 0.946 381 S CB 0.492 63.558 63.200 -0.222 0.000 0.797 381 S HN 0.436 nan 8.310 nan 0.000 0.504 382 A N 1.460 124.293 122.820 0.021 0.000 2.197 382 A HA 0.136 4.456 4.320 0.001 0.000 0.210 382 A C 1.751 179.335 177.584 -0.001 0.000 1.180 382 A CA 0.054 52.090 52.037 -0.001 0.000 0.846 382 A CB -0.734 18.290 19.000 0.039 0.000 0.884 382 A HN 0.759 nan 8.150 nan 0.000 0.487 383 W N 0.384 121.695 121.300 0.019 0.000 2.277 383 W HA -0.336 4.324 4.660 0.001 0.000 0.327 383 W C 1.227 177.756 176.519 0.017 0.000 1.284 383 W CA 1.846 59.208 57.345 0.028 0.000 1.277 383 W CB -1.293 28.184 29.460 0.029 0.000 1.141 383 W HN 0.306 nan 8.180 nan 0.000 0.482 384 L N 2.012 122.514 121.223 -1.202 0.000 2.141 384 L HA -0.088 4.252 4.340 0.001 0.000 0.209 384 L C 2.616 179.208 176.870 -0.463 0.000 1.094 384 L CA 2.222 56.389 54.840 -1.122 0.000 0.763 384 L CB -0.971 40.200 42.059 -1.480 0.000 0.908 384 L HN 0.058 nan 8.230 nan 0.000 0.437 385 E N -0.515 119.483 120.200 -0.338 0.000 2.110 385 E HA -0.208 4.142 4.350 0.001 0.000 0.193 385 E C 2.219 178.757 176.600 -0.104 0.000 0.988 385 E CA 1.545 57.840 56.400 -0.175 0.000 0.804 385 E CB -0.156 29.477 29.700 -0.111 0.000 0.745 385 E HN 0.557 nan 8.360 nan 0.000 0.458 386 I N 0.815 121.333 120.570 -0.086 0.000 2.286 386 I HA -0.240 3.930 4.170 0.001 0.000 0.245 386 I C 2.283 178.356 176.117 -0.074 0.000 1.104 386 I CA 0.772 62.025 61.300 -0.079 0.000 1.397 386 I CB -0.128 37.834 38.000 -0.062 0.000 1.072 386 I HN 0.105 nan 8.210 nan 0.000 0.417 387 L N -0.145 121.051 121.223 -0.045 0.000 2.042 387 L HA -0.249 4.091 4.340 0.001 0.000 0.210 387 L C 2.659 179.505 176.870 -0.040 0.000 1.076 387 L CA 1.606 56.440 54.840 -0.010 0.000 0.749 387 L CB -0.413 41.676 42.059 0.050 0.000 0.893 387 L HN 0.308 nan 8.230 nan 0.000 0.432 388 M N -0.757 118.795 119.600 -0.081 0.000 2.077 388 M HA -0.251 4.229 4.480 0.001 0.000 0.261 388 M C 2.372 178.632 176.300 -0.067 0.000 1.070 388 M CA 1.797 57.039 55.300 -0.097 0.000 1.125 388 M CB -0.342 32.182 32.600 -0.127 0.000 1.339 388 M HN 0.202 nan 8.290 nan 0.000 0.409 389 I N 0.280 120.850 120.570 0.001 0.000 2.454 389 I HA -0.186 3.985 4.170 0.001 0.000 0.254 389 I C 2.112 178.370 176.117 0.235 0.000 1.156 389 I CA 1.294 62.671 61.300 0.128 0.000 1.433 389 I CB -0.257 37.868 38.000 0.208 0.000 1.082 389 I HN 0.292 nan 8.210 nan 0.000 0.432 390 G N 0.756 109.646 108.800 0.152 0.000 2.394 390 G HA2 -0.244 3.717 3.960 0.001 0.000 0.215 390 G HA3 -0.244 3.717 3.960 0.001 0.000 0.215 390 G C 1.501 176.410 174.900 0.016 0.000 1.165 390 G CA 0.590 45.792 45.100 0.170 0.000 0.784 390 G HN 0.368 nan 8.290 nan 0.000 0.535 391 L N 1.127 122.302 121.223 -0.081 0.000 2.017 391 L HA -0.017 4.323 4.340 0.001 0.000 0.208 391 L C 2.835 179.533 176.870 -0.286 0.000 1.073 391 L CA 1.572 56.278 54.840 -0.223 0.000 0.745 391 L CB -0.738 41.145 42.059 -0.293 0.000 0.894 391 L HN 0.071 nan 8.230 nan 0.000 0.432 392 V N -0.503 119.253 119.914 -0.263 0.000 2.407 392 V HA -0.321 3.800 4.120 0.001 0.000 0.248 392 V C 2.213 178.129 176.094 -0.298 0.000 1.055 392 V CA 2.143 64.220 62.300 -0.372 0.000 1.049 392 V CB -0.994 30.504 31.823 -0.543 0.000 0.662 392 V HN 0.764 nan 8.190 nan 0.000 0.455 393 W N 2.614 123.700 121.300 -0.357 0.000 2.353 393 W HA -0.250 4.410 4.660 0.001 0.000 0.319 393 W C 2.648 178.972 176.519 -0.325 0.000 1.207 393 W CA 2.083 59.210 57.345 -0.364 0.000 1.291 393 W CB -0.226 28.708 29.460 -0.877 0.000 1.159 393 W HN 0.284 nan 8.180 nan 0.000 0.478 394 R N 0.413 120.648 120.500 -0.441 0.000 2.285 394 R HA -0.013 4.327 4.340 0.001 0.000 0.213 394 R C 1.664 177.670 176.300 -0.489 0.000 1.068 394 R CA 1.589 57.369 56.100 -0.533 0.000 1.004 394 R CB -0.729 29.369 30.300 -0.337 0.000 0.873 394 R HN -0.068 nan 8.270 nan 0.000 0.467 395 S N 0.757 116.205 115.700 -0.420 0.000 2.535 395 S HA 0.078 4.548 4.470 0.001 0.000 0.214 395 S C 1.509 175.985 174.600 -0.208 0.000 0.980 395 S CA 0.010 57.995 58.200 -0.359 0.000 0.907 395 S CB 0.108 63.074 63.200 -0.390 0.000 0.790 395 S HN 0.299 nan 8.310 nan 0.000 0.510 396 M N 1.963 121.403 119.600 -0.267 0.000 2.108 396 M HA -0.192 4.289 4.480 0.001 0.000 0.257 396 M C 0.979 177.199 176.300 -0.134 0.000 1.071 396 M CA 1.718 56.900 55.300 -0.197 0.000 1.093 396 M CB -0.164 32.273 32.600 -0.272 0.000 1.345 396 M HN 0.174 nan 8.290 nan 0.000 0.403 397 E N -1.187 118.949 120.200 -0.106 0.000 2.403 397 E HA -0.005 4.345 4.350 0.001 0.000 0.188 397 E C -0.712 175.704 176.600 -0.306 0.000 1.056 397 E CA -0.025 56.276 56.400 -0.165 0.000 0.892 397 E CB 0.036 29.604 29.700 -0.219 0.000 1.049 397 E HN 0.570 nan 8.360 nan 0.000 0.465 398 H N -0.233 118.726 119.070 -0.184 0.000 2.348 398 H HA 0.235 4.792 4.556 0.001 0.000 0.232 398 H C -2.591 172.653 175.328 -0.140 0.000 1.419 398 H CA -2.723 53.231 56.048 -0.158 0.000 1.416 398 H CB 0.110 29.764 29.762 -0.180 0.000 1.510 398 H HN 0.005 nan 8.280 nan 0.000 0.507 399 P HA 0.006 nan 4.420 nan 0.000 0.260 399 P C 1.181 178.456 177.300 -0.042 0.000 1.172 399 P CA 1.419 64.485 63.100 -0.057 0.000 0.760 399 P CB 0.613 32.275 31.700 -0.064 0.000 0.773 400 G N 1.939 110.715 108.800 -0.041 0.000 2.189 400 G HA2 -0.281 3.680 3.960 0.001 0.000 0.267 400 G HA3 -0.281 3.680 3.960 0.001 0.000 0.267 400 G C 0.034 174.917 174.900 -0.029 0.000 0.975 400 G CA 0.262 45.347 45.100 -0.026 0.000 0.644 400 G HN 0.560 nan 8.290 nan 0.000 0.537 401 K N -0.938 119.428 120.400 -0.056 0.000 2.444 401 K HA 0.789 5.109 4.320 0.001 0.000 0.252 401 K C -0.615 175.863 176.600 -0.203 0.000 0.993 401 K CA -0.975 55.262 56.287 -0.084 0.000 0.847 401 K CB 2.017 34.494 32.500 -0.038 0.000 1.340 401 K HN 0.063 nan 8.250 nan 0.000 0.446 402 L N 2.578 123.613 121.223 -0.312 0.000 2.343 402 L HA 0.351 4.691 4.340 0.001 0.000 0.278 402 L C -0.927 175.597 176.870 -0.578 0.000 0.996 402 L CA -0.909 53.574 54.840 -0.595 0.000 0.831 402 L CB 1.391 42.849 42.059 -1.001 0.000 1.232 402 L HN 0.351 nan 8.230 nan 0.000 0.413 403 L N 3.457 124.343 121.223 -0.561 0.000 2.387 403 L HA 0.240 4.580 4.340 0.001 0.000 0.267 403 L C 0.547 177.175 176.870 -0.403 0.000 1.197 403 L CA 0.461 55.022 54.840 -0.465 0.000 1.070 403 L CB -0.218 41.477 42.059 -0.608 0.000 1.349 403 L HN 0.401 nan 8.230 nan 0.000 0.422 404 F N 2.495 122.293 119.950 -0.252 0.000 2.269 404 F HA 0.151 4.679 4.527 0.001 0.000 0.301 404 F C 1.396 177.083 175.800 -0.188 0.000 1.082 404 F CA 0.891 58.772 58.000 -0.199 0.000 1.360 404 F CB -0.142 38.765 39.000 -0.155 0.000 1.041 404 F HN 0.555 nan 8.300 nan 0.000 0.512 405 A N -1.983 120.803 122.820 -0.057 0.000 2.590 405 A HA 0.452 4.772 4.320 0.001 0.000 0.294 405 A C -2.141 175.246 177.584 -0.328 0.000 1.046 405 A CA -1.020 50.893 52.037 -0.206 0.000 0.684 405 A CB 0.153 19.064 19.000 -0.147 0.000 1.279 405 A HN -0.155 nan 8.150 nan 0.000 0.415 406 P HA -0.190 nan 4.420 nan 0.000 0.218 406 P C 0.803 177.927 177.300 -0.292 0.000 1.150 406 P CA 2.043 64.854 63.100 -0.483 0.000 0.841 406 P CB 0.106 31.379 31.700 -0.712 0.000 0.784 407 N N -1.324 117.207 118.700 -0.281 0.000 2.238 407 N HA 0.078 4.818 4.740 0.001 0.000 0.222 407 N C -0.180 175.337 175.510 0.011 0.000 1.133 407 N CA 0.035 53.078 53.050 -0.011 0.000 0.854 407 N CB 0.001 38.603 38.487 0.193 0.000 1.041 407 N HN 0.092 nan 8.380 nan 0.000 0.510 408 L N 0.956 122.146 121.223 -0.054 0.000 2.457 408 L HA 0.443 4.783 4.340 0.001 0.000 0.259 408 L C -1.677 175.190 176.870 -0.005 0.000 1.377 408 L CA -0.614 54.211 54.840 -0.025 0.000 0.887 408 L CB 1.056 43.126 42.059 0.018 0.000 1.085 408 L HN 0.033 nan 8.230 nan 0.000 0.509 409 L N 3.668 124.855 121.223 -0.060 0.000 2.264 409 L HA 0.618 4.959 4.340 0.001 0.000 0.287 409 L C -1.142 175.708 176.870 -0.034 0.000 1.039 409 L CA -0.004 54.795 54.840 -0.068 0.000 0.829 409 L CB 0.844 42.850 42.059 -0.088 0.000 1.211 409 L HN 0.360 nan 8.230 nan 0.000 0.427 410 L N 3.604 124.855 121.223 0.046 0.000 2.334 410 L HA 0.625 4.965 4.340 0.001 0.000 0.273 410 L C -0.432 176.492 176.870 0.091 0.000 1.013 410 L CA -1.023 53.883 54.840 0.111 0.000 0.816 410 L CB 1.738 43.987 42.059 0.318 0.000 1.278 410 L HN 0.574 nan 8.230 nan 0.000 0.431 411 D N 0.045 120.517 120.400 0.120 0.000 2.549 411 D HA 0.343 4.983 4.640 0.001 0.000 0.270 411 D C 0.910 177.336 176.300 0.211 0.000 1.181 411 D CA -0.715 53.349 54.000 0.107 0.000 1.070 411 D CB 0.877 41.715 40.800 0.062 0.000 1.154 411 D HN 0.272 nan 8.370 nan 0.000 0.602 412 R N -0.106 120.492 120.500 0.163 0.000 2.154 412 R HA -0.235 4.106 4.340 0.001 0.000 0.236 412 R C 1.858 178.244 176.300 0.143 0.000 1.121 412 R CA 2.325 58.535 56.100 0.183 0.000 0.915 412 R CB -1.032 29.328 30.300 0.099 0.000 0.856 412 R HN 0.606 nan 8.270 nan 0.000 0.431 413 N N 0.445 119.198 118.700 0.089 0.000 2.096 413 N HA -0.253 4.487 4.740 0.001 0.000 0.195 413 N C 1.761 177.304 175.510 0.056 0.000 1.017 413 N CA 1.374 54.457 53.050 0.055 0.000 0.870 413 N CB -0.182 38.335 38.487 0.051 0.000 1.024 413 N HN 0.403 nan 8.380 nan 0.000 0.434 414 Q N -0.239 119.633 119.800 0.121 0.000 2.439 414 Q HA -0.066 4.274 4.340 0.001 0.000 0.211 414 Q C 2.112 178.138 176.000 0.045 0.000 0.978 414 Q CA 0.810 56.706 55.803 0.154 0.000 0.897 414 Q CB -0.002 28.895 28.738 0.264 0.000 0.956 414 Q HN 0.467 nan 8.270 nan 0.000 0.483 415 G N 1.327 110.062 108.800 -0.109 0.000 2.430 415 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 415 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 415 G C 1.068 175.730 174.900 -0.397 0.000 1.146 415 G CA -0.068 44.623 45.100 -0.683 0.000 0.793 415 G HN 0.194 nan 8.290 nan 0.000 0.537 416 K N 1.239 121.525 120.400 -0.190 0.000 2.664 416 K HA 0.032 4.352 4.320 0.001 0.000 0.193 416 K C 2.261 178.801 176.600 -0.102 0.000 1.028 416 K CA 0.413 56.629 56.287 -0.119 0.000 1.005 416 K CB 0.063 32.527 32.500 -0.060 0.000 0.815 416 K HN 0.279 nan 8.250 nan 0.000 0.496 417 S N 0.314 115.938 115.700 -0.128 0.000 2.338 417 S HA -0.048 4.423 4.470 0.001 0.000 0.218 417 S C 0.918 175.463 174.600 -0.092 0.000 1.032 417 S CA 0.529 58.666 58.200 -0.105 0.000 0.999 417 S CB 0.254 63.382 63.200 -0.120 0.000 0.905 417 S HN 0.044 nan 8.310 nan 0.000 0.439 418 V N 2.007 121.863 119.914 -0.097 0.000 2.837 418 V HA 0.401 4.521 4.120 0.001 0.000 0.310 418 V C -0.507 175.584 176.094 -0.006 0.000 1.059 418 V CA -0.891 61.391 62.300 -0.030 0.000 1.004 418 V CB 1.467 33.312 31.823 0.038 0.000 1.045 418 V HN 0.374 nan 8.190 nan 0.000 0.465 419 E N 2.059 122.264 120.200 0.009 0.000 2.351 419 E HA 0.418 4.769 4.350 0.001 0.000 0.266 419 E C 1.062 177.697 176.600 0.058 0.000 1.031 419 E CA 0.989 57.386 56.400 -0.004 0.000 0.911 419 E CB 0.092 29.764 29.700 -0.047 0.000 0.986 419 E HN 1.026 nan 8.360 nan 0.000 0.446 420 G N 3.227 112.051 108.800 0.040 0.000 2.155 420 G HA2 -0.393 3.567 3.960 0.001 0.000 0.257 420 G HA3 -0.393 3.567 3.960 0.001 0.000 0.257 420 G C 0.748 175.707 174.900 0.099 0.000 0.983 420 G CA 0.650 45.797 45.100 0.079 0.000 0.676 420 G HN 0.600 nan 8.290 nan 0.000 0.528 421 M N -0.340 119.257 119.600 -0.006 0.000 2.435 421 M HA 0.246 4.727 4.480 0.001 0.000 0.265 421 M C 2.296 178.402 176.300 -0.324 0.000 1.104 421 M CA 1.544 56.708 55.300 -0.226 0.000 1.140 421 M CB 0.101 32.497 32.600 -0.341 0.000 1.372 421 M HN 0.257 nan 8.290 nan 0.000 0.456 422 V N 0.902 120.663 119.914 -0.255 0.000 2.913 422 V HA -0.210 3.910 4.120 0.001 0.000 0.260 422 V C 1.957 178.039 176.094 -0.019 0.000 1.098 422 V CA 2.132 64.318 62.300 -0.190 0.000 1.121 422 V CB -0.563 31.190 31.823 -0.117 0.000 0.714 422 V HN 0.635 nan 8.190 nan 0.000 0.487 423 E N 0.012 120.209 120.200 -0.006 0.000 2.047 423 E HA -0.194 4.157 4.350 0.001 0.000 0.191 423 E C 2.134 178.773 176.600 0.064 0.000 0.987 423 E CA 1.863 58.284 56.400 0.036 0.000 0.799 423 E CB -0.236 29.483 29.700 0.032 0.000 0.752 423 E HN 0.688 nan 8.360 nan 0.000 0.449 424 I N 0.212 120.820 120.570 0.063 0.000 2.315 424 I HA -0.217 3.954 4.170 0.001 0.000 0.248 424 I C 2.237 178.488 176.117 0.224 0.000 1.117 424 I CA 0.945 62.302 61.300 0.095 0.000 1.404 424 I CB -0.351 37.680 38.000 0.052 0.000 1.071 424 I HN 0.155 nan 8.210 nan 0.000 0.419 425 F N 1.169 121.111 119.950 -0.013 0.000 2.102 425 F HA -0.276 4.252 4.527 0.001 0.000 0.298 425 F C 2.467 178.257 175.800 -0.017 0.000 1.105 425 F CA 0.911 58.910 58.000 -0.001 0.000 1.239 425 F CB -0.238 38.780 39.000 0.030 0.000 0.991 425 F HN 0.129 nan 8.300 nan 0.000 0.474 426 D N 0.230 120.754 120.400 0.206 0.000 2.123 426 D HA -0.200 4.441 4.640 0.001 0.000 0.196 426 D C 2.262 178.614 176.300 0.088 0.000 0.992 426 D CA 1.413 55.481 54.000 0.113 0.000 0.833 426 D CB -0.282 40.573 40.800 0.092 0.000 0.954 426 D HN 0.306 nan 8.370 nan 0.000 0.455 427 M N 0.061 119.723 119.600 0.103 0.000 2.159 427 M HA -0.125 4.356 4.480 0.001 0.000 0.263 427 M C 2.388 178.747 176.300 0.098 0.000 1.063 427 M CA 0.931 56.317 55.300 0.144 0.000 1.110 427 M CB -0.194 32.471 32.600 0.107 0.000 1.374 427 M HN 0.005 nan 8.290 nan 0.000 0.411 428 L N -0.009 121.216 121.223 0.004 0.000 2.027 428 L HA -0.198 4.142 4.340 0.001 0.000 0.206 428 L C 2.366 179.156 176.870 -0.133 0.000 1.074 428 L CA 1.067 55.844 54.840 -0.104 0.000 0.745 428 L CB -0.597 41.345 42.059 -0.195 0.000 0.898 428 L HN 0.299 nan 8.230 nan 0.000 0.433 429 L N -0.412 120.753 121.223 -0.097 0.000 2.042 429 L HA -0.235 4.106 4.340 0.001 0.000 0.210 429 L C 2.880 179.708 176.870 -0.070 0.000 1.076 429 L CA 1.256 56.036 54.840 -0.100 0.000 0.749 429 L CB -0.817 41.213 42.059 -0.047 0.000 0.893 429 L HN 0.271 nan 8.230 nan 0.000 0.432 430 A N -0.345 122.464 122.820 -0.020 0.000 1.940 430 A HA -0.200 4.121 4.320 0.001 0.000 0.219 430 A C 2.351 179.923 177.584 -0.020 0.000 1.176 430 A CA 2.353 54.385 52.037 -0.008 0.000 0.631 430 A CB -0.857 18.154 19.000 0.018 0.000 0.814 430 A HN 0.429 nan 8.150 nan 0.000 0.446 431 T N -0.851 113.688 114.554 -0.025 0.000 2.777 431 T HA -0.103 4.247 4.350 0.001 0.000 0.266 431 T C 2.244 176.785 174.700 -0.265 0.000 1.040 431 T CA 1.492 63.550 62.100 -0.071 0.000 1.141 431 T CB -0.347 68.461 68.868 -0.099 0.000 0.868 431 T HN 0.467 nan 8.240 nan 0.000 0.444 432 S N 0.870 116.387 115.700 -0.304 0.000 2.359 432 S HA -0.161 4.309 4.470 0.001 0.000 0.224 432 S C 2.384 176.932 174.600 -0.085 0.000 1.035 432 S CA 1.714 59.732 58.200 -0.304 0.000 1.018 432 S CB -0.645 62.405 63.200 -0.250 0.000 0.876 432 S HN 0.497 nan 8.310 nan 0.000 0.448 433 S N 0.797 116.468 115.700 -0.049 0.000 2.370 433 S HA -0.167 4.304 4.470 0.001 0.000 0.226 433 S C 2.016 176.658 174.600 0.070 0.000 1.033 433 S CA 1.741 59.943 58.200 0.004 0.000 1.011 433 S CB -0.467 62.728 63.200 -0.009 0.000 0.852 433 S HN 0.518 nan 8.310 nan 0.000 0.457 434 R N 0.218 120.787 120.500 0.114 0.000 2.096 434 R HA 0.050 4.391 4.340 0.001 0.000 0.235 434 R C 1.742 178.223 176.300 0.301 0.000 1.127 434 R CA 1.670 57.879 56.100 0.182 0.000 0.968 434 R CB -1.242 29.180 30.300 0.203 0.000 0.861 434 R HN 0.467 nan 8.270 nan 0.000 0.440 435 F N 0.587 120.557 119.950 0.033 0.000 2.134 435 F HA -0.023 4.504 4.527 0.001 0.000 0.299 435 F C 2.271 178.090 175.800 0.033 0.000 1.097 435 F CA 1.304 59.341 58.000 0.062 0.000 1.264 435 F CB -0.559 38.494 39.000 0.088 0.000 1.001 435 F HN 0.029 nan 8.300 nan 0.000 0.479 436 R N -0.779 119.837 120.500 0.193 0.000 2.081 436 R HA -0.219 4.121 4.340 0.001 0.000 0.235 436 R C 2.183 178.518 176.300 0.058 0.000 1.131 436 R CA 1.707 57.854 56.100 0.078 0.000 0.960 436 R CB -0.580 29.735 30.300 0.025 0.000 0.856 436 R HN 0.210 nan 8.270 nan 0.000 0.436 437 M N 0.381 120.020 119.600 0.065 0.000 2.108 437 M HA -0.143 4.337 4.480 0.001 0.000 0.261 437 M C 1.803 178.123 176.300 0.034 0.000 1.066 437 M CA 1.818 57.142 55.300 0.041 0.000 1.107 437 M CB -0.019 32.605 32.600 0.041 0.000 1.356 437 M HN 0.056 nan 8.290 nan 0.000 0.406 438 M N -0.803 118.823 119.600 0.043 0.000 2.595 438 M HA 0.067 4.547 4.480 0.001 0.000 0.248 438 M C 0.472 176.781 176.300 0.014 0.000 1.119 438 M CA 0.182 55.490 55.300 0.014 0.000 1.079 438 M CB -0.429 32.162 32.600 -0.015 0.000 1.472 438 M HN 0.427 nan 8.290 nan 0.000 0.501 439 N N 2.101 120.822 118.700 0.035 0.000 2.696 439 N HA -0.170 4.570 4.740 0.001 0.000 0.256 439 N C -0.819 174.724 175.510 0.055 0.000 1.031 439 N CA 0.132 53.207 53.050 0.041 0.000 0.730 439 N CB -1.058 37.443 38.487 0.023 0.000 0.894 439 N HN 0.294 nan 8.380 nan 0.000 0.544 440 L N 0.623 121.889 121.223 0.071 0.000 2.485 440 L HA 0.171 4.512 4.340 0.001 0.000 0.275 440 L C 0.441 177.441 176.870 0.218 0.000 1.207 440 L CA 0.666 55.549 54.840 0.071 0.000 0.855 440 L CB 0.576 42.617 42.059 -0.031 0.000 1.114 440 L HN 0.232 nan 8.230 nan 0.000 0.485 441 Q N 3.197 123.079 119.800 0.138 0.000 2.235 441 Q HA 0.303 4.643 4.340 0.001 0.000 0.256 441 Q C 1.038 177.102 176.000 0.106 0.000 0.951 441 Q CA 0.249 56.157 55.803 0.175 0.000 0.890 441 Q CB 1.462 30.252 28.738 0.087 0.000 1.279 441 Q HN 0.904 nan 8.270 nan 0.000 0.444 442 G N 1.757 110.672 108.800 0.191 0.000 2.507 442 G HA2 -0.316 3.645 3.960 0.001 0.000 0.221 442 G HA3 -0.316 3.645 3.960 0.001 0.000 0.221 442 G C 0.938 175.809 174.900 -0.048 0.000 1.119 442 G CA 1.070 46.164 45.100 -0.010 0.000 0.751 442 G HN 0.541 nan 8.290 nan 0.000 0.574 443 E N 0.448 120.649 120.200 0.002 0.000 2.107 443 E HA 0.023 4.374 4.350 0.001 0.000 0.191 443 E C 2.452 179.021 176.600 -0.052 0.000 0.982 443 E CA 1.008 57.400 56.400 -0.014 0.000 0.809 443 E CB -0.127 29.580 29.700 0.012 0.000 0.756 443 E HN 0.609 nan 8.360 nan 0.000 0.459 444 E N -0.088 120.082 120.200 -0.050 0.000 2.072 444 E HA -0.163 4.188 4.350 0.001 0.000 0.191 444 E C 1.785 178.313 176.600 -0.121 0.000 0.985 444 E CA 0.773 57.132 56.400 -0.069 0.000 0.801 444 E CB -0.232 29.435 29.700 -0.055 0.000 0.750 444 E HN 0.214 nan 8.360 nan 0.000 0.452 445 F N 2.228 121.971 119.950 -0.346 0.000 2.065 445 F HA -0.264 4.264 4.527 0.001 0.000 0.298 445 F C 2.265 177.868 175.800 -0.327 0.000 1.112 445 F CA 1.783 59.499 58.000 -0.473 0.000 1.212 445 F CB -0.699 37.646 39.000 -1.092 0.000 0.975 445 F HN -0.076 nan 8.300 nan 0.000 0.476 446 V N -1.402 118.127 119.914 -0.642 0.000 2.407 446 V HA -0.270 3.850 4.120 0.001 0.000 0.248 446 V C 2.434 178.337 176.094 -0.317 0.000 1.055 446 V CA 1.778 63.731 62.300 -0.578 0.000 1.049 446 V CB -2.009 29.677 31.823 -0.229 0.000 0.662 446 V HN 0.546 nan 8.190 nan 0.000 0.455 447 C N 0.240 119.414 119.300 -0.209 0.000 2.429 447 C HA -0.003 4.457 4.460 0.001 0.000 0.277 447 C C 2.761 177.680 174.990 -0.120 0.000 1.262 447 C CA 1.302 60.251 59.018 -0.116 0.000 1.733 447 C CB -1.255 26.441 27.740 -0.073 0.000 2.010 447 C HN 0.617 nan 8.230 nan 0.000 0.483 448 L N 0.539 121.660 121.223 -0.170 0.000 2.056 448 L HA -0.162 4.179 4.340 0.001 0.000 0.207 448 L C 2.636 179.433 176.870 -0.122 0.000 1.078 448 L CA 1.551 56.319 54.840 -0.119 0.000 0.749 448 L CB -0.657 41.343 42.059 -0.098 0.000 0.901 448 L HN 0.366 nan 8.230 nan 0.000 0.433 449 K N -0.374 119.863 120.400 -0.271 0.000 2.148 449 K HA -0.120 4.200 4.320 0.001 0.000 0.204 449 K C 2.207 178.856 176.600 0.081 0.000 1.050 449 K CA 1.284 57.446 56.287 -0.208 0.000 0.942 449 K CB 0.121 32.282 32.500 -0.566 0.000 0.724 449 K HN 0.115 nan 8.250 nan 0.000 0.446 450 S N 0.731 116.479 115.700 0.079 0.000 2.387 450 S HA -0.002 4.469 4.470 0.001 0.000 0.226 450 S C 1.763 176.374 174.600 0.018 0.000 1.026 450 S CA 0.754 59.005 58.200 0.086 0.000 0.972 450 S CB -0.083 63.118 63.200 0.003 0.000 0.814 450 S HN 0.251 nan 8.310 nan 0.000 0.477 451 I N 1.363 121.935 120.570 0.003 0.000 2.179 451 I HA -0.182 3.989 4.170 0.001 0.000 0.242 451 I C 2.036 178.166 176.117 0.022 0.000 1.088 451 I CA 1.149 62.453 61.300 0.007 0.000 1.357 451 I CB -0.345 37.660 38.000 0.009 0.000 1.051 451 I HN 0.259 nan 8.210 nan 0.000 0.409 452 I N 0.322 120.911 120.570 0.032 0.000 2.163 452 I HA -0.335 3.836 4.170 0.001 0.000 0.243 452 I C 2.600 178.743 176.117 0.042 0.000 1.085 452 I CA 1.423 62.746 61.300 0.039 0.000 1.347 452 I CB -0.318 37.703 38.000 0.034 0.000 1.044 452 I HN 0.268 nan 8.210 nan 0.000 0.408 453 L N 0.784 122.049 121.223 0.071 0.000 2.012 453 L HA -0.211 4.129 4.340 0.001 0.000 0.210 453 L C 2.191 179.072 176.870 0.019 0.000 1.073 453 L CA 1.985 56.854 54.840 0.048 0.000 0.748 453 L CB -0.401 41.650 42.059 -0.014 0.000 0.891 453 L HN 0.149 nan 8.230 nan 0.000 0.431 454 L N -0.903 120.323 121.223 0.005 0.000 2.341 454 L HA -0.014 4.326 4.340 0.001 0.000 0.214 454 L C 2.074 178.907 176.870 -0.061 0.000 1.115 454 L CA 0.903 55.748 54.840 0.008 0.000 0.820 454 L CB -0.460 41.595 42.059 -0.006 0.000 0.944 454 L HN 0.395 nan 8.230 nan 0.000 0.452 455 N N -0.540 118.131 118.700 -0.048 0.000 2.368 455 N HA -0.097 4.644 4.740 0.001 0.000 0.178 455 N C 1.878 177.344 175.510 -0.073 0.000 1.021 455 N CA 0.964 53.969 53.050 -0.075 0.000 0.875 455 N CB 0.176 38.687 38.487 0.039 0.000 1.020 455 N HN -0.059 nan 8.380 nan 0.000 0.433 456 S N -1.074 114.618 115.700 -0.012 0.000 2.392 456 S HA -0.110 4.361 4.470 0.001 0.000 0.232 456 S C 1.525 176.096 174.600 -0.048 0.000 1.041 456 S CA 1.477 59.679 58.200 0.003 0.000 1.026 456 S CB -0.597 62.598 63.200 -0.009 0.000 0.845 456 S HN 0.623 nan 8.310 nan 0.000 0.465 457 G N -0.526 108.185 108.800 -0.149 0.000 3.324 457 G HA2 0.227 4.188 3.960 0.001 0.000 0.251 457 G HA3 0.227 4.188 3.960 0.001 0.000 0.251 457 G C 0.810 175.481 174.900 -0.383 0.000 1.072 457 G CA -0.124 44.832 45.100 -0.240 0.000 0.787 457 G HN 0.357 nan 8.290 nan 0.000 0.537 458 V N 0.084 119.732 119.914 -0.444 0.000 3.141 458 V HA 0.046 4.166 4.120 0.001 0.000 0.265 458 V C 1.400 177.224 176.094 -0.451 0.000 1.126 458 V CA 1.052 63.030 62.300 -0.537 0.000 1.141 458 V CB -0.465 31.028 31.823 -0.550 0.000 0.743 458 V HN 0.499 nan 8.190 nan 0.000 0.492 459 Y N -0.228 120.065 120.300 -0.012 0.000 2.458 459 Y HA 0.243 4.793 4.550 0.000 0.000 0.256 459 Y C 1.719 177.644 175.900 0.042 0.000 1.159 459 Y CA 0.505 58.643 58.100 0.062 0.000 1.261 459 Y CB 0.053 38.555 38.460 0.071 0.000 1.119 459 Y HN 0.388 nan 8.280 nan 0.000 0.524 460 T N -4.277 110.319 114.554 0.071 0.000 3.355 460 T HA 0.211 4.561 4.350 0.001 0.000 0.276 460 T C 0.643 175.310 174.700 -0.056 0.000 1.003 460 T CA -0.164 61.995 62.100 0.100 0.000 0.943 460 T CB -1.083 67.898 68.868 0.188 0.000 1.158 460 T HN -0.020 nan 8.240 nan 0.000 0.513 461 F N 1.104 121.025 119.950 -0.048 0.000 2.416 461 F HA 0.390 4.917 4.527 0.000 0.000 0.296 461 F C 0.948 176.681 175.800 -0.112 0.000 1.099 461 F CA -0.827 57.031 58.000 -0.236 0.000 1.427 461 F CB -0.315 38.599 39.000 -0.144 0.000 1.079 461 F HN 0.145 nan 8.300 nan 0.000 0.536 462 L N 0.597 121.912 121.223 0.154 0.000 3.713 462 L HA -0.259 4.082 4.340 0.001 0.000 0.499 462 L C -0.010 176.908 176.870 0.080 0.000 1.281 462 L CA 0.616 55.517 54.840 0.102 0.000 0.796 462 L CB -1.971 40.132 42.059 0.073 0.000 1.535 462 L HN 0.205 nan 8.230 nan 0.000 0.851 463 S N -1.296 114.456 115.700 0.086 0.000 2.543 463 S HA 0.748 5.219 4.470 0.001 0.000 0.274 463 S C 0.288 174.907 174.600 0.032 0.000 1.149 463 S CA 0.157 58.380 58.200 0.038 0.000 0.866 463 S CB 1.800 65.002 63.200 0.003 0.000 1.111 463 S HN 0.114 nan 8.310 nan 0.000 0.457 464 S N 1.757 117.465 115.700 0.014 0.000 2.855 464 S HA 0.207 4.678 4.470 0.001 0.000 0.249 464 S C 0.318 174.915 174.600 -0.006 0.000 1.033 464 S CA -0.214 57.993 58.200 0.012 0.000 1.038 464 S CB 0.374 63.587 63.200 0.021 0.000 0.960 464 S HN 0.935 nan 8.310 nan 0.000 0.548 465 T N -0.118 114.422 114.554 -0.022 0.000 2.802 465 T HA 0.316 4.666 4.350 0.001 0.000 0.305 465 T C 1.302 175.980 174.700 -0.036 0.000 1.053 465 T CA -0.536 61.545 62.100 -0.031 0.000 1.058 465 T CB 0.553 69.394 68.868 -0.044 0.000 0.988 465 T HN 0.132 nan 8.240 nan 0.000 0.539 466 L N 0.484 121.687 121.223 -0.033 0.000 2.042 466 L HA -0.099 4.242 4.340 0.001 0.000 0.210 466 L C 2.914 179.755 176.870 -0.050 0.000 1.076 466 L CA 1.862 56.683 54.840 -0.032 0.000 0.749 466 L CB -0.441 41.602 42.059 -0.028 0.000 0.893 466 L HN 0.918 nan 8.230 nan 0.000 0.432 467 K N -0.693 119.668 120.400 -0.065 0.000 2.057 467 K HA -0.171 4.149 4.320 0.001 0.000 0.207 467 K C 1.970 178.490 176.600 -0.133 0.000 1.049 467 K CA 1.881 58.113 56.287 -0.091 0.000 0.931 467 K CB -0.033 32.411 32.500 -0.092 0.000 0.714 467 K HN 0.236 nan 8.250 nan 0.000 0.440 468 S N 0.958 116.570 115.700 -0.147 0.000 2.423 468 S HA -0.044 4.427 4.470 0.001 0.000 0.231 468 S C 1.751 176.260 174.600 -0.152 0.000 1.014 468 S CA 0.955 59.019 58.200 -0.227 0.000 0.965 468 S CB -0.147 62.941 63.200 -0.188 0.000 0.785 468 S HN 0.255 nan 8.310 nan 0.000 0.495 469 L N 1.070 122.249 121.223 -0.072 0.000 2.109 469 L HA -0.030 4.311 4.340 0.001 0.000 0.207 469 L C 2.402 179.265 176.870 -0.011 0.000 1.086 469 L CA 1.065 55.894 54.840 -0.019 0.000 0.760 469 L CB -0.458 41.599 42.059 -0.004 0.000 0.910 469 L HN 0.297 nan 8.230 nan 0.000 0.437 470 E N -0.314 119.864 120.200 -0.035 0.000 2.152 470 E HA -0.151 4.200 4.350 0.001 0.000 0.192 470 E C 2.010 178.603 176.600 -0.013 0.000 0.983 470 E CA 0.556 56.945 56.400 -0.017 0.000 0.818 470 E CB 0.100 29.777 29.700 -0.038 0.000 0.758 470 E HN 0.423 nan 8.360 nan 0.000 0.467 471 E N 1.416 121.565 120.200 -0.084 0.000 2.028 471 E HA -0.139 4.212 4.350 0.001 0.000 0.191 471 E C 1.977 178.564 176.600 -0.022 0.000 0.988 471 E CA 0.869 57.204 56.400 -0.108 0.000 0.799 471 E CB -0.098 29.425 29.700 -0.295 0.000 0.755 471 E HN 0.181 nan 8.360 nan 0.000 0.447 472 K N 0.778 121.159 120.400 -0.032 0.000 2.074 472 K HA -0.216 4.105 4.320 0.001 0.000 0.209 472 K C 2.001 178.686 176.600 0.142 0.000 1.048 472 K CA 1.712 58.055 56.287 0.093 0.000 0.926 472 K CB -0.242 32.362 32.500 0.172 0.000 0.713 472 K HN 0.079 nan 8.250 nan 0.000 0.444 473 D N 0.256 120.734 120.400 0.131 0.000 2.092 473 D HA -0.243 4.398 4.640 0.001 0.000 0.193 473 D C 2.010 178.381 176.300 0.118 0.000 0.994 473 D CA 1.366 55.449 54.000 0.137 0.000 0.828 473 D CB -0.058 40.796 40.800 0.091 0.000 0.963 473 D HN 0.246 nan 8.370 nan 0.000 0.450 474 H N 0.047 119.123 119.070 0.011 0.000 2.421 474 H HA -0.083 4.473 4.556 0.001 0.000 0.298 474 H C 2.194 177.514 175.328 -0.014 0.000 1.087 474 H CA 1.277 57.321 56.048 -0.007 0.000 1.330 474 H CB -0.069 29.672 29.762 -0.034 0.000 1.388 474 H HN 0.316 nan 8.280 nan 0.000 0.526 475 I N -0.054 120.516 120.570 -0.000 0.000 2.286 475 I HA -0.233 3.937 4.170 0.001 0.000 0.245 475 I C 2.278 178.292 176.117 -0.172 0.000 1.104 475 I CA 0.772 62.015 61.300 -0.094 0.000 1.397 475 I CB -0.377 37.559 38.000 -0.106 0.000 1.072 475 I HN 0.278 nan 8.210 nan 0.000 0.417 476 H N 0.726 119.788 119.070 -0.013 0.000 2.524 476 H HA 0.059 4.616 4.556 0.002 0.000 0.282 476 H C 2.088 177.390 175.328 -0.044 0.000 1.016 476 H CA 0.695 56.734 56.048 -0.015 0.000 1.270 476 H CB 0.109 29.879 29.762 0.013 0.000 1.394 476 H HN 0.200 nan 8.280 nan 0.000 0.568 477 R N 0.234 120.733 120.500 -0.001 0.000 2.100 477 R HA -0.004 4.337 4.340 0.001 0.000 0.220 477 R C 2.375 178.608 176.300 -0.112 0.000 1.091 477 R CA 0.330 56.393 56.100 -0.062 0.000 0.986 477 R CB -0.561 29.673 30.300 -0.111 0.000 0.888 477 R HN 0.152 nan 8.270 nan 0.000 0.444 478 V N 1.605 121.409 119.914 -0.182 0.000 2.323 478 V HA -0.172 3.949 4.120 0.001 0.000 0.244 478 V C 2.548 178.601 176.094 -0.068 0.000 1.041 478 V CA 1.329 63.541 62.300 -0.147 0.000 1.025 478 V CB -0.540 31.188 31.823 -0.158 0.000 0.656 478 V HN 0.159 nan 8.190 nan 0.000 0.451 479 L N 0.073 121.269 121.223 -0.045 0.000 2.043 479 L HA -0.266 4.074 4.340 0.001 0.000 0.212 479 L C 2.437 179.314 176.870 0.013 0.000 1.075 479 L CA 1.841 56.679 54.840 -0.003 0.000 0.752 479 L CB -0.803 41.276 42.059 0.033 0.000 0.891 479 L HN 0.375 nan 8.230 nan 0.000 0.432 480 D N -0.361 120.051 120.400 0.019 0.000 2.123 480 D HA -0.175 4.466 4.640 0.001 0.000 0.196 480 D C 2.220 178.518 176.300 -0.003 0.000 0.992 480 D CA 0.911 54.920 54.000 0.014 0.000 0.833 480 D CB -0.128 40.679 40.800 0.012 0.000 0.954 480 D HN 0.074 nan 8.370 nan 0.000 0.455 481 K N 0.668 121.056 120.400 -0.020 0.000 2.063 481 K HA -0.066 4.254 4.320 0.001 0.000 0.208 481 K C 2.255 178.845 176.600 -0.017 0.000 1.048 481 K CA 0.512 56.784 56.287 -0.026 0.000 0.928 481 K CB -0.533 31.942 32.500 -0.041 0.000 0.713 481 K HN 0.285 nan 8.250 nan 0.000 0.442 482 I N 0.631 121.192 120.570 -0.016 0.000 2.361 482 I HA -0.238 3.932 4.170 0.001 0.000 0.251 482 I C 1.976 178.095 176.117 0.002 0.000 1.133 482 I CA 1.128 62.421 61.300 -0.010 0.000 1.413 482 I CB -0.473 37.518 38.000 -0.015 0.000 1.073 482 I HN 0.117 nan 8.210 nan 0.000 0.424 483 T N 0.179 114.738 114.554 0.008 0.000 2.737 483 T HA -0.160 4.190 4.350 0.001 0.000 0.265 483 T C 1.511 176.225 174.700 0.023 0.000 1.038 483 T CA 1.492 63.601 62.100 0.016 0.000 1.144 483 T CB -0.312 68.566 68.868 0.016 0.000 0.866 483 T HN 0.305 nan 8.240 nan 0.000 0.434 484 D N 1.176 121.587 120.400 0.017 0.000 2.133 484 D HA -0.089 4.552 4.640 0.001 0.000 0.195 484 D C 2.311 178.640 176.300 0.048 0.000 0.997 484 D CA 1.366 55.381 54.000 0.025 0.000 0.840 484 D CB -0.693 40.108 40.800 0.002 0.000 0.947 484 D HN 0.356 nan 8.370 nan 0.000 0.452 485 T N 1.204 115.778 114.554 0.034 0.000 2.746 485 T HA -0.081 4.270 4.350 0.001 0.000 0.267 485 T C 2.276 177.027 174.700 0.085 0.000 1.039 485 T CA 0.474 62.610 62.100 0.060 0.000 1.142 485 T CB -0.332 68.552 68.868 0.026 0.000 0.866 485 T HN 0.119 nan 8.240 nan 0.000 0.444 486 L N 0.008 121.259 121.223 0.047 0.000 2.042 486 L HA -0.092 4.248 4.340 0.001 0.000 0.210 486 L C 2.408 179.307 176.870 0.048 0.000 1.076 486 L CA 1.269 56.129 54.840 0.033 0.000 0.749 486 L CB -0.491 41.578 42.059 0.015 0.000 0.893 486 L HN 0.254 nan 8.230 nan 0.000 0.432 487 I N -1.265 119.345 120.570 0.066 0.000 2.179 487 I HA -0.334 3.836 4.170 0.001 0.000 0.242 487 I C 2.552 178.721 176.117 0.086 0.000 1.088 487 I CA 1.306 62.652 61.300 0.076 0.000 1.357 487 I CB -0.447 37.607 38.000 0.090 0.000 1.051 487 I HN 0.247 nan 8.210 nan 0.000 0.409 488 H N 1.249 120.328 119.070 0.014 0.000 2.289 488 H HA -0.216 4.340 4.556 0.001 0.000 0.294 488 H C 2.104 177.437 175.328 0.008 0.000 1.095 488 H CA 2.064 58.118 56.048 0.011 0.000 1.256 488 H CB -0.405 29.362 29.762 0.007 0.000 1.359 488 H HN 0.188 nan 8.280 nan 0.000 0.487 489 L N -0.657 120.546 121.223 -0.033 0.000 2.013 489 L HA -0.265 4.075 4.340 0.001 0.000 0.212 489 L C 2.773 179.588 176.870 -0.091 0.000 1.073 489 L CA 1.948 56.736 54.840 -0.088 0.000 0.753 489 L CB -0.438 41.614 42.059 -0.011 0.000 0.890 489 L HN 0.395 nan 8.230 nan 0.000 0.432 490 M N -1.100 118.472 119.600 -0.046 0.000 2.229 490 M HA -0.149 4.332 4.480 0.001 0.000 0.264 490 M C 2.431 178.699 176.300 -0.053 0.000 1.063 490 M CA 1.572 56.850 55.300 -0.036 0.000 1.114 490 M CB -0.406 32.189 32.600 -0.009 0.000 1.387 490 M HN 0.327 nan 8.290 nan 0.000 0.420 491 A N 0.589 123.368 122.820 -0.069 0.000 1.898 491 A HA -0.144 4.176 4.320 0.001 0.000 0.216 491 A C 2.102 179.624 177.584 -0.104 0.000 1.181 491 A CA 1.538 53.533 52.037 -0.070 0.000 0.620 491 A CB -0.411 18.562 19.000 -0.046 0.000 0.819 491 A HN 0.393 nan 8.150 nan 0.000 0.442 492 K N -0.289 120.003 120.400 -0.181 0.000 2.148 492 K HA 0.030 4.351 4.320 0.001 0.000 0.204 492 K C 2.029 178.574 176.600 -0.092 0.000 1.050 492 K CA 0.882 57.071 56.287 -0.163 0.000 0.942 492 K CB -0.239 32.114 32.500 -0.246 0.000 0.724 492 K HN 0.428 nan 8.250 nan 0.000 0.446 493 A N 0.294 123.067 122.820 -0.077 0.000 2.172 493 A HA 0.035 4.355 4.320 0.001 0.000 0.216 493 A C 1.592 179.154 177.584 -0.038 0.000 1.154 493 A CA 1.429 53.438 52.037 -0.046 0.000 0.701 493 A CB -0.416 18.562 19.000 -0.036 0.000 0.789 493 A HN 0.463 nan 8.150 nan 0.000 0.465 494 G N -2.419 106.355 108.800 -0.044 0.000 2.218 494 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 494 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 494 G C 0.001 174.881 174.900 -0.034 0.000 0.994 494 G CA -0.031 45.048 45.100 -0.035 0.000 0.637 494 G HN 0.368 nan 8.290 nan 0.000 0.505 495 L N 2.744 123.945 121.223 -0.037 0.000 2.514 495 L HA 0.446 4.786 4.340 0.001 0.000 0.280 495 L C 1.795 178.635 176.870 -0.049 0.000 1.223 495 L CA 1.067 55.883 54.840 -0.040 0.000 0.864 495 L CB 0.220 42.257 42.059 -0.037 0.000 1.118 495 L HN 0.495 nan 8.230 nan 0.000 0.494 496 T N -0.460 114.059 114.554 -0.059 0.000 2.698 496 T HA 0.223 4.573 4.350 0.001 0.000 0.295 496 T C 1.414 176.042 174.700 -0.120 0.000 1.007 496 T CA -0.496 61.560 62.100 -0.074 0.000 0.980 496 T CB 0.337 69.162 68.868 -0.073 0.000 1.036 496 T HN 0.438 nan 8.240 nan 0.000 0.526 497 L N 0.101 121.231 121.223 -0.154 0.000 2.017 497 L HA -0.123 4.217 4.340 0.001 0.000 0.208 497 L C 3.273 179.786 176.870 -0.594 0.000 1.073 497 L CA 1.820 56.485 54.840 -0.291 0.000 0.745 497 L CB -0.689 41.242 42.059 -0.214 0.000 0.894 497 L HN 0.849 nan 8.230 nan 0.000 0.432 498 Q N 0.087 119.654 119.800 -0.388 0.000 2.061 498 Q HA -0.278 4.062 4.340 0.001 0.000 0.204 498 Q C 2.196 178.072 176.000 -0.206 0.000 0.984 498 Q CA 1.907 57.520 55.803 -0.317 0.000 0.846 498 Q CB -0.030 28.626 28.738 -0.136 0.000 0.902 498 Q HN 0.543 nan 8.270 nan 0.000 0.421 499 Q N -0.259 119.459 119.800 -0.137 0.000 2.170 499 Q HA -0.210 4.130 4.340 0.001 0.000 0.203 499 Q C 2.112 178.081 176.000 -0.051 0.000 0.976 499 Q CA 1.436 57.197 55.803 -0.070 0.000 0.858 499 Q CB -0.020 28.686 28.738 -0.054 0.000 0.907 499 Q HN 0.514 nan 8.270 nan 0.000 0.433 500 Q N -0.228 119.521 119.800 -0.086 0.000 2.046 500 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 500 Q C 1.822 177.886 176.000 0.107 0.000 0.975 500 Q CA 1.398 57.200 55.803 -0.001 0.000 0.836 500 Q CB -0.103 28.639 28.738 0.006 0.000 0.896 500 Q HN 0.638 nan 8.270 nan 0.000 0.428 501 H N 0.230 119.301 119.070 0.001 0.000 2.293 501 H HA -0.127 4.430 4.556 0.001 0.000 0.300 501 H C 2.282 177.610 175.328 0.001 0.000 1.082 501 H CA 1.045 57.095 56.048 0.003 0.000 1.308 501 H CB 0.082 29.846 29.762 0.003 0.000 1.375 501 H HN 0.294 nan 8.280 nan 0.000 0.495 502 Q N 0.570 120.442 119.800 0.121 0.000 2.096 502 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 502 Q C 2.412 178.436 176.000 0.040 0.000 0.982 502 Q CA 1.128 56.967 55.803 0.061 0.000 0.850 502 Q CB -0.102 28.652 28.738 0.028 0.000 0.901 502 Q HN 0.376 nan 8.270 nan 0.000 0.422 503 R N 0.505 121.024 120.500 0.031 0.000 2.090 503 R HA -0.128 4.212 4.340 0.001 0.000 0.228 503 R C 2.263 178.573 176.300 0.016 0.000 1.110 503 R CA 0.660 56.769 56.100 0.014 0.000 0.973 503 R CB -0.127 30.174 30.300 0.003 0.000 0.869 503 R HN 0.213 nan 8.270 nan 0.000 0.440 504 L N 0.696 121.941 121.223 0.036 0.000 2.017 504 L HA -0.065 4.275 4.340 0.001 0.000 0.208 504 L C 2.208 179.093 176.870 0.025 0.000 1.073 504 L CA 2.232 57.091 54.840 0.031 0.000 0.745 504 L CB -0.747 41.342 42.059 0.049 0.000 0.894 504 L HN 0.184 nan 8.230 nan 0.000 0.432 505 A N -1.020 121.820 122.820 0.033 0.000 1.902 505 A HA -0.269 4.052 4.320 0.001 0.000 0.217 505 A C 2.210 179.808 177.584 0.023 0.000 1.181 505 A CA 1.887 53.941 52.037 0.028 0.000 0.623 505 A CB -0.666 18.353 19.000 0.031 0.000 0.818 505 A HN 0.668 nan 8.150 nan 0.000 0.443 506 Q N -0.488 119.323 119.800 0.019 0.000 2.124 506 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 506 Q C 2.045 178.050 176.000 0.009 0.000 0.977 506 Q CA 1.403 57.214 55.803 0.014 0.000 0.850 506 Q CB -0.306 28.436 28.738 0.007 0.000 0.901 506 Q HN 0.695 nan 8.270 nan 0.000 0.429 507 L N -0.096 121.124 121.223 -0.006 0.000 2.044 507 L HA -0.171 4.170 4.340 0.001 0.000 0.205 507 L C 2.232 179.108 176.870 0.009 0.000 1.075 507 L CA 0.909 55.733 54.840 -0.027 0.000 0.747 507 L CB -0.397 41.634 42.059 -0.046 0.000 0.903 507 L HN 0.263 nan 8.230 nan 0.000 0.435 508 L N -0.439 120.797 121.223 0.021 0.000 2.046 508 L HA -0.232 4.109 4.340 0.001 0.000 0.208 508 L C 2.510 179.413 176.870 0.056 0.000 1.077 508 L CA 1.163 56.026 54.840 0.039 0.000 0.747 508 L CB -0.490 41.592 42.059 0.038 0.000 0.896 508 L HN 0.290 nan 8.230 nan 0.000 0.432 509 L N -0.360 120.893 121.223 0.050 0.000 2.191 509 L HA -0.208 4.133 4.340 0.001 0.000 0.212 509 L C 2.402 179.327 176.870 0.092 0.000 1.103 509 L CA 1.060 55.935 54.840 0.059 0.000 0.769 509 L CB -0.309 41.775 42.059 0.042 0.000 0.908 509 L HN 0.261 nan 8.230 nan 0.000 0.438 510 I N -0.441 120.195 120.570 0.109 0.000 2.493 510 I HA -0.268 3.902 4.170 0.001 0.000 0.254 510 I C 2.223 178.464 176.117 0.207 0.000 1.160 510 I CA 0.925 62.335 61.300 0.183 0.000 1.445 510 I CB -0.116 38.020 38.000 0.227 0.000 1.086 510 I HN 0.264 nan 8.210 nan 0.000 0.433 511 L N -0.204 121.107 121.223 0.147 0.000 2.131 511 L HA -0.171 4.170 4.340 0.001 0.000 0.210 511 L C 2.602 179.541 176.870 0.116 0.000 1.092 511 L CA 0.966 55.882 54.840 0.126 0.000 0.759 511 L CB -0.603 41.512 42.059 0.094 0.000 0.903 511 L HN 0.201 nan 8.230 nan 0.000 0.435 512 S N -1.119 114.652 115.700 0.118 0.000 2.368 512 S HA -0.242 4.228 4.470 0.001 0.000 0.225 512 S C 1.935 176.622 174.600 0.145 0.000 1.030 512 S CA 1.347 59.611 58.200 0.106 0.000 0.999 512 S CB -0.378 62.873 63.200 0.084 0.000 0.844 512 S HN 0.509 nan 8.310 nan 0.000 0.459 513 H N 1.238 120.357 119.070 0.082 0.000 2.421 513 H HA 0.137 4.693 4.556 0.001 0.000 0.298 513 H C 1.743 177.138 175.328 0.113 0.000 1.087 513 H CA 1.298 57.410 56.048 0.106 0.000 1.330 513 H CB -0.324 29.494 29.762 0.094 0.000 1.388 513 H HN 0.351 nan 8.280 nan 0.000 0.526 514 I N -0.390 120.202 120.570 0.038 0.000 2.439 514 I HA -0.182 3.988 4.170 0.001 0.000 0.251 514 I C 2.535 178.613 176.117 -0.064 0.000 1.139 514 I CA 0.950 62.224 61.300 -0.043 0.000 1.438 514 I CB -0.141 37.884 38.000 0.042 0.000 1.085 514 I HN 0.157 nan 8.210 nan 0.000 0.427 515 R N 0.597 121.096 120.500 -0.002 0.000 2.073 515 R HA -0.246 4.095 4.340 0.001 0.000 0.234 515 R C 2.397 178.695 176.300 -0.004 0.000 1.134 515 R CA 1.855 57.954 56.100 -0.001 0.000 0.952 515 R CB -0.675 29.651 30.300 0.043 0.000 0.850 515 R HN 0.358 nan 8.270 nan 0.000 0.433 516 H N -0.190 118.824 119.070 -0.094 0.000 2.321 516 H HA -0.047 4.510 4.556 0.001 0.000 0.300 516 H C 1.853 177.092 175.328 -0.148 0.000 1.087 516 H CA 2.587 58.576 56.048 -0.099 0.000 1.319 516 H CB -0.177 29.539 29.762 -0.076 0.000 1.379 516 H HN 0.178 nan 8.280 nan 0.000 0.501 517 M N -0.868 118.548 119.600 -0.306 0.000 2.108 517 M HA -0.216 4.265 4.480 0.001 0.000 0.261 517 M C 2.644 178.796 176.300 -0.246 0.000 1.066 517 M CA 1.794 56.895 55.300 -0.330 0.000 1.107 517 M CB -0.334 32.082 32.600 -0.307 0.000 1.356 517 M HN 0.325 nan 8.290 nan 0.000 0.406 518 S N 0.584 116.159 115.700 -0.209 0.000 2.359 518 S HA -0.179 4.292 4.470 0.001 0.000 0.224 518 S C 1.405 175.897 174.600 -0.181 0.000 1.035 518 S CA 2.001 60.072 58.200 -0.214 0.000 1.018 518 S CB -0.460 62.612 63.200 -0.213 0.000 0.876 518 S HN 0.538 nan 8.310 nan 0.000 0.448 519 N N 0.411 119.020 118.700 -0.152 0.000 2.069 519 N HA -0.098 4.643 4.740 0.001 0.000 0.191 519 N C 1.864 177.304 175.510 -0.117 0.000 1.031 519 N CA 1.291 54.276 53.050 -0.108 0.000 0.852 519 N CB -0.058 38.390 38.487 -0.066 0.000 1.018 519 N HN 0.272 nan 8.380 nan 0.000 0.423 520 K N 0.484 120.763 120.400 -0.202 0.000 2.057 520 K HA -0.054 4.266 4.320 0.001 0.000 0.207 520 K C 2.148 178.710 176.600 -0.063 0.000 1.049 520 K CA 1.105 57.301 56.287 -0.151 0.000 0.931 520 K CB -0.759 31.602 32.500 -0.232 0.000 0.714 520 K HN 0.276 nan 8.250 nan 0.000 0.440 521 G N 1.154 109.897 108.800 -0.095 0.000 2.422 521 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 521 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 521 G C 1.512 176.413 174.900 0.002 0.000 1.146 521 G CA 0.447 45.514 45.100 -0.056 0.000 0.769 521 G HN 0.106 nan 8.290 nan 0.000 0.547 522 M N 0.491 120.076 119.600 -0.024 0.000 2.229 522 M HA 0.040 4.520 4.480 0.001 0.000 0.264 522 M C 2.255 178.597 176.300 0.071 0.000 1.063 522 M CA 0.865 56.187 55.300 0.037 0.000 1.114 522 M CB -0.867 31.744 32.600 0.019 0.000 1.387 522 M HN 0.381 nan 8.290 nan 0.000 0.420 523 E N -0.961 119.269 120.200 0.051 0.000 2.015 523 E HA -0.218 4.133 4.350 0.001 0.000 0.191 523 E C 2.114 178.759 176.600 0.075 0.000 0.991 523 E CA 0.921 57.352 56.400 0.051 0.000 0.802 523 E CB -0.275 29.443 29.700 0.031 0.000 0.759 523 E HN 0.471 nan 8.360 nan 0.000 0.447 524 H N 0.838 119.908 119.070 -0.000 0.000 2.319 524 H HA -0.122 4.434 4.556 0.001 0.000 0.297 524 H C 1.050 176.390 175.328 0.021 0.000 1.097 524 H CA 0.898 56.948 56.048 0.004 0.000 1.285 524 H CB -0.326 29.436 29.762 -0.000 0.000 1.368 524 H HN -0.008 nan 8.280 nan 0.000 0.495 536 L N 0.578 121.826 121.223 0.041 0.000 2.131 536 L HA -0.090 4.250 4.340 0.001 0.000 0.210 536 L C 1.904 178.796 176.870 0.037 0.000 1.092 536 L CA 1.838 56.663 54.840 -0.025 0.000 0.759 536 L CB -0.766 41.246 42.059 -0.079 0.000 0.903 536 L HN 0.618 nan 8.230 nan 0.000 0.435 537 Y N 0.627 120.932 120.300 0.009 0.000 2.097 537 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 537 Y C 2.246 178.168 175.900 0.037 0.000 1.152 537 Y CA 2.229 60.356 58.100 0.045 0.000 1.136 537 Y CB -0.356 38.150 38.460 0.077 0.000 0.975 537 Y HN 0.343 nan 8.280 nan 0.000 0.498 538 D N 0.040 120.627 120.400 0.312 0.000 2.117 538 D HA -0.186 4.455 4.640 0.001 0.000 0.197 538 D C 2.177 178.515 176.300 0.063 0.000 0.987 538 D CA 1.344 55.462 54.000 0.197 0.000 0.829 538 D CB -0.778 40.110 40.800 0.147 0.000 0.961 538 D HN 0.382 nan 8.370 nan 0.000 0.460 539 L N 0.382 121.621 121.223 0.026 0.000 1.989 539 L HA -0.152 4.188 4.340 0.001 0.000 0.211 539 L C 2.021 178.863 176.870 -0.048 0.000 1.071 539 L CA 1.421 56.248 54.840 -0.023 0.000 0.749 539 L CB -0.672 41.352 42.059 -0.057 0.000 0.890 539 L HN -0.035 nan 8.230 nan 0.000 0.431 540 L N -1.118 120.060 121.223 -0.075 0.000 2.046 540 L HA -0.186 4.154 4.340 0.001 0.000 0.208 540 L C 2.423 179.233 176.870 -0.100 0.000 1.077 540 L CA 1.688 56.471 54.840 -0.095 0.000 0.747 540 L CB -1.325 40.658 42.059 -0.126 0.000 0.896 540 L HN 0.381 nan 8.230 nan 0.000 0.432 541 L N -0.113 121.031 121.223 -0.132 0.000 1.956 541 L HA -0.263 4.078 4.340 0.001 0.000 0.216 541 L C 2.593 179.427 176.870 -0.061 0.000 1.073 541 L CA 2.169 56.936 54.840 -0.121 0.000 0.762 541 L CB -0.797 41.237 42.059 -0.042 0.000 0.889 541 L HN 0.353 nan 8.230 nan 0.000 0.433 542 E N -0.522 119.663 120.200 -0.026 0.000 2.147 542 E HA -0.301 4.050 4.350 0.001 0.000 0.199 542 E C 2.048 178.633 176.600 -0.025 0.000 1.005 542 E CA 2.377 58.767 56.400 -0.017 0.000 0.810 542 E CB -0.367 29.329 29.700 -0.006 0.000 0.736 542 E HN 0.596 nan 8.360 nan 0.000 0.460 543 M N -0.817 118.765 119.600 -0.030 0.000 2.156 543 M HA -0.109 4.372 4.480 0.001 0.000 0.264 543 M C 1.820 178.109 176.300 -0.019 0.000 1.067 543 M CA 0.757 56.042 55.300 -0.024 0.000 1.131 543 M CB -0.099 32.487 32.600 -0.023 0.000 1.368 543 M HN 0.177 nan 8.290 nan 0.000 0.416 544 L N -0.074 121.134 121.223 -0.025 0.000 2.005 544 L HA -0.118 4.222 4.340 0.001 0.000 0.207 544 L C 0.913 177.760 176.870 -0.039 0.000 1.072 544 L CA 1.524 56.353 54.840 -0.018 0.000 0.744 544 L CB -1.299 40.739 42.059 -0.035 0.000 0.895 544 L HN 0.226 nan 8.230 nan 0.000 0.433 545 D N 1.062 121.427 120.400 -0.059 0.000 2.541 545 D HA 0.270 4.910 4.640 0.001 0.000 0.231 545 D C 0.172 176.450 176.300 -0.037 0.000 1.163 545 D CA 0.056 54.020 54.000 -0.060 0.000 1.077 545 D CB 0.114 40.872 40.800 -0.070 0.000 1.110 545 D HN 0.208 nan 8.370 nan 0.000 0.499 546 A N 2.413 125.214 122.820 -0.031 0.000 2.248 546 A HA 0.870 5.191 4.320 0.001 0.000 0.316 546 A C 0.247 177.819 177.584 -0.021 0.000 1.101 546 A CA 0.396 52.420 52.037 -0.022 0.000 0.875 546 A CB 0.726 19.716 19.000 -0.017 0.000 1.207 546 A HN 0.834 nan 8.150 nan 0.000 0.504 547 H N 0.000 119.060 119.070 -0.016 0.000 2.539 547 H HA 0.000 4.556 4.556 0.001 0.000 0.296 547 H CA 0.000 nan 56.048 nan 0.000 1.023 547 H CB 0.000 nan 29.762 nan 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496