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 2bum_1_B DATA FIRST_RESID 303 DATA SEQUENCE IIWGAYAQRN TEDHPPAYAP GYKTSVLRSP KNALISIAET LSEVTAPHFS DATA SEQUENCE ADKFGPKDND LILNYAKDGL PIGERVIVHG YVRDQFGRPV KNALVEVWQA DATA SEQUENCE NASGRYRHPN DQYIGAMDPN FGGCGRMLTD DNGYYVFRTI KPGPYPWRNR DATA SEQUENCE INEWRPAHIH FSLIADGWAQ RLISQFYFEG DTLIDSCPIL KTIPSEQQRR DATA SEQUENCE ALIALEDKSN FIEADSRCYR FDITLRGRRA TYFENDLT 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 303 I HA 0.000 nan 4.170 nan 0.000 0.288 303 I C 0.000 175.717 176.117 -0.666 0.000 1.063 303 I CA 0.000 60.962 61.300 -0.563 0.000 1.566 303 I CB 0.000 37.534 38.000 -0.777 0.000 1.214 304 I N 4.478 124.645 120.570 -0.672 0.000 2.321 304 I HA 0.286 4.457 4.170 0.001 0.000 0.291 304 I C -0.659 175.111 176.117 -0.578 0.000 0.998 304 I CA -0.132 60.882 61.300 -0.477 0.000 1.227 304 I CB 0.840 38.645 38.000 -0.325 0.000 1.368 304 I HN 0.406 nan 8.210 nan 0.000 0.466 305 W N 4.780 125.999 121.300 -0.135 0.000 2.316 305 W HA 0.570 5.230 4.660 0.000 0.000 0.321 305 W C 0.909 177.361 176.519 -0.111 0.000 1.203 305 W CA -0.229 57.035 57.345 -0.134 0.000 1.214 305 W CB 1.036 30.432 29.460 -0.108 0.000 1.169 305 W HN 0.535 nan 8.180 nan 0.000 0.561 306 G N 0.567 109.467 108.800 0.167 0.000 2.945 306 G HA2 0.658 4.619 3.960 0.001 0.000 0.156 306 G HA3 0.658 4.619 3.960 0.001 0.000 0.156 306 G C -0.750 174.198 174.900 0.080 0.000 1.375 306 G CA -0.528 44.624 45.100 0.087 0.000 1.039 306 G HN 0.673 nan 8.290 nan 0.000 0.586 307 A N -1.676 121.189 122.820 0.076 0.000 2.257 307 A HA 0.657 4.977 4.320 0.001 0.000 0.289 307 A C -0.957 176.647 177.584 0.034 0.000 1.095 307 A CA -0.517 51.572 52.037 0.088 0.000 0.836 307 A CB 0.177 19.256 19.000 0.132 0.000 1.111 307 A HN 0.451 nan 8.150 nan 0.000 0.497 308 Y N 0.280 120.656 120.300 0.127 0.000 2.411 308 Y HA 0.346 4.896 4.550 0.001 0.000 0.333 308 Y C 1.248 177.237 175.900 0.148 0.000 1.186 308 Y CA 0.890 59.070 58.100 0.134 0.000 1.381 308 Y CB 0.604 39.114 38.460 0.084 0.000 1.273 308 Y HN 0.802 nan 8.280 nan 0.000 0.546 309 A N 3.603 126.610 122.820 0.310 0.000 2.520 309 A HA 0.030 4.350 4.320 0.001 0.000 0.235 309 A C 0.245 177.947 177.584 0.198 0.000 1.065 309 A CA -0.525 51.666 52.037 0.257 0.000 0.764 309 A CB -0.032 19.126 19.000 0.265 0.000 1.002 309 A HN 0.807 nan 8.150 nan 0.000 0.502 310 Q N 0.943 120.834 119.800 0.152 0.000 2.315 310 Q HA 0.037 4.378 4.340 0.001 0.000 0.289 310 Q C 0.417 176.474 176.000 0.095 0.000 1.044 310 Q CA 0.066 55.937 55.803 0.113 0.000 0.920 310 Q CB 0.362 29.157 28.738 0.096 0.000 1.214 310 Q HN 0.693 nan 8.270 nan 0.000 0.392 311 R N 3.666 124.210 120.500 0.073 0.000 2.489 311 R HA -0.018 4.322 4.340 0.001 0.000 0.287 311 R C -0.517 175.838 176.300 0.092 0.000 1.053 311 R CA 0.215 56.358 56.100 0.072 0.000 1.036 311 R CB 0.331 30.637 30.300 0.010 0.000 0.966 311 R HN 0.753 nan 8.270 nan 0.000 0.432 312 N N 2.595 121.369 118.700 0.122 0.000 2.439 312 N HA -0.025 4.716 4.740 0.001 0.000 0.243 312 N C 0.884 176.492 175.510 0.162 0.000 1.088 312 N CA -0.281 52.833 53.050 0.107 0.000 0.940 312 N CB 0.879 39.407 38.487 0.067 0.000 1.180 312 N HN 0.769 nan 8.380 nan 0.000 0.505 313 T N 0.589 115.218 114.554 0.125 0.000 2.849 313 T HA -0.175 4.176 4.350 0.001 0.000 0.270 313 T C 1.030 175.804 174.700 0.124 0.000 1.066 313 T CA 1.184 63.363 62.100 0.131 0.000 1.130 313 T CB -0.170 68.744 68.868 0.076 0.000 0.864 313 T HN 0.565 nan 8.240 nan 0.000 0.481 314 E N 0.914 121.163 120.200 0.083 0.000 2.427 314 E HA -0.020 4.331 4.350 0.001 0.000 0.196 314 E C 1.106 177.722 176.600 0.027 0.000 1.028 314 E CA 0.582 57.014 56.400 0.053 0.000 0.864 314 E CB 0.046 29.768 29.700 0.037 0.000 0.813 314 E HN 0.501 nan 8.360 nan 0.000 0.514 315 D N -0.442 119.963 120.400 0.008 0.000 2.339 315 D HA 0.054 4.695 4.640 0.001 0.000 0.217 315 D C 0.055 176.189 176.300 -0.277 0.000 1.050 315 D CA 0.439 54.365 54.000 -0.123 0.000 0.856 315 D CB 0.297 40.989 40.800 -0.180 0.000 0.922 315 D HN 0.182 nan 8.370 nan 0.000 0.518 316 H N -0.495 118.586 119.070 0.018 0.000 2.894 316 H HA 0.309 4.866 4.556 0.002 0.000 0.368 316 H C -2.259 173.083 175.328 0.022 0.000 1.181 316 H CA -1.626 54.433 56.048 0.018 0.000 1.146 316 H CB 2.071 31.840 29.762 0.010 0.000 1.839 316 H HN -0.149 nan 8.280 nan 0.000 0.557 317 P HA 0.095 nan 4.420 nan 0.000 0.272 317 P C -2.483 174.880 177.300 0.105 0.000 1.230 317 P CA -1.066 62.098 63.100 0.107 0.000 0.788 317 P CB 0.204 31.960 31.700 0.093 0.000 0.949 318 P HA 0.193 nan 4.420 nan 0.000 0.278 318 P C 0.352 177.708 177.300 0.093 0.000 1.266 318 P CA -0.414 62.740 63.100 0.090 0.000 0.807 318 P CB 0.816 32.574 31.700 0.096 0.000 1.094 319 A N 0.990 123.868 122.820 0.097 0.000 1.872 319 A HA -0.130 4.191 4.320 0.001 0.000 0.214 319 A C 0.878 178.544 177.584 0.137 0.000 1.187 319 A CA 1.131 53.227 52.037 0.098 0.000 0.614 319 A CB -1.256 17.793 19.000 0.082 0.000 0.826 319 A HN 0.629 nan 8.150 nan 0.000 0.442 320 Y N 0.441 120.755 120.300 0.024 0.000 2.383 320 Y HA 0.480 5.030 4.550 0.001 0.000 0.344 320 Y C -0.081 175.842 175.900 0.038 0.000 0.986 320 Y CA -1.021 57.090 58.100 0.018 0.000 1.175 320 Y CB 0.410 38.876 38.460 0.011 0.000 1.152 320 Y HN 0.258 nan 8.280 nan 0.000 0.511 321 A N 8.956 131.558 122.820 -0.363 0.000 2.745 321 A HA 0.419 4.739 4.320 0.001 0.000 0.301 321 A C -2.223 175.151 177.584 -0.350 0.000 1.188 321 A CA -1.444 50.436 52.037 -0.260 0.000 0.746 321 A CB 0.625 19.619 19.000 -0.010 0.000 1.207 321 A HN 0.595 nan 8.150 nan 0.000 0.432 322 P HA -0.201 nan 4.420 nan 0.000 0.217 322 P C 1.630 178.852 177.300 -0.130 0.000 1.148 322 P CA 2.221 65.104 63.100 -0.361 0.000 0.834 322 P CB 0.170 31.708 31.700 -0.271 0.000 0.783 323 G N -2.517 106.247 108.800 -0.060 0.000 2.509 323 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 323 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 323 G C 0.070 175.036 174.900 0.112 0.000 1.124 323 G CA 0.154 45.261 45.100 0.011 0.000 0.776 323 G HN 0.265 nan 8.290 nan 0.000 0.547 324 Y N 1.603 121.887 120.300 -0.028 0.000 2.587 324 Y HA 0.454 5.005 4.550 0.001 0.000 0.328 324 Y C 1.243 177.152 175.900 0.014 0.000 0.980 324 Y CA -2.115 56.021 58.100 0.060 0.000 1.272 324 Y CB 0.369 38.877 38.460 0.080 0.000 1.094 324 Y HN -0.004 nan 8.280 nan 0.000 0.503 325 K N 1.597 122.026 120.400 0.048 0.000 2.103 325 K HA -0.135 4.185 4.320 0.001 0.000 0.207 325 K C 1.503 177.992 176.600 -0.186 0.000 1.048 325 K CA 2.016 58.254 56.287 -0.082 0.000 0.930 325 K CB 0.053 32.527 32.500 -0.044 0.000 0.716 325 K HN 0.560 nan 8.250 nan 0.000 0.444 326 T N 0.822 115.191 114.554 -0.308 0.000 2.929 326 T HA -0.125 4.225 4.350 0.001 0.000 0.271 326 T C 1.984 176.456 174.700 -0.382 0.000 1.085 326 T CA 1.521 63.430 62.100 -0.319 0.000 1.125 326 T CB -0.229 68.460 68.868 -0.299 0.000 0.874 326 T HN 0.396 nan 8.240 nan 0.000 0.494 327 S N 0.919 116.295 115.700 -0.539 0.000 2.453 327 S HA -0.030 4.440 4.470 0.001 0.000 0.231 327 S C 2.072 176.618 174.600 -0.089 0.000 1.005 327 S CA 0.353 58.376 58.200 -0.296 0.000 0.949 327 S CB -0.660 62.394 63.200 -0.243 0.000 0.774 327 S HN 0.315 nan 8.310 nan 0.000 0.510 328 V N 1.671 121.540 119.914 -0.076 0.000 2.392 328 V HA -0.062 4.058 4.120 0.001 0.000 0.249 328 V C 2.209 178.364 176.094 0.103 0.000 1.059 328 V CA 1.745 64.104 62.300 0.099 0.000 1.051 328 V CB -0.650 31.210 31.823 0.062 0.000 0.658 328 V HN 0.538 nan 8.190 nan 0.000 0.455 329 L N -1.034 120.201 121.223 0.020 0.000 2.640 329 L HA 0.232 4.572 4.340 0.001 0.000 0.230 329 L C 1.585 178.455 176.870 0.001 0.000 1.123 329 L CA 0.263 55.110 54.840 0.013 0.000 0.900 329 L CB 0.060 42.116 42.059 -0.004 0.000 1.146 329 L HN 0.160 nan 8.230 nan 0.000 0.484 330 R N -0.260 120.235 120.500 -0.008 0.000 2.652 330 R HA 0.190 4.530 4.340 0.001 0.000 0.372 330 R C -0.114 176.190 176.300 0.007 0.000 1.104 330 R CA -0.088 56.004 56.100 -0.014 0.000 1.072 330 R CB 0.805 31.080 30.300 -0.041 0.000 1.367 330 R HN 0.125 nan 8.270 nan 0.000 0.577 331 S N 0.584 116.307 115.700 0.039 0.000 2.502 331 S HA 0.561 5.032 4.470 0.001 0.000 0.304 331 S C -2.303 172.319 174.600 0.037 0.000 1.097 331 S CA -1.525 56.711 58.200 0.060 0.000 1.045 331 S CB 2.033 65.317 63.200 0.140 0.000 1.019 331 S HN -0.051 nan 8.310 nan 0.000 0.481 332 P HA 0.224 nan 4.420 nan 0.000 0.269 332 P C 0.129 177.421 177.300 -0.012 0.000 1.209 332 P CA -0.507 62.595 63.100 0.003 0.000 0.776 332 P CB 0.776 32.478 31.700 0.004 0.000 0.876 333 K N 0.836 121.217 120.400 -0.030 0.000 2.314 333 K HA 0.085 4.405 4.320 0.001 0.000 0.198 333 K C 0.688 177.264 176.600 -0.039 0.000 1.045 333 K CA 0.241 56.494 56.287 -0.056 0.000 0.988 333 K CB 0.007 32.464 32.500 -0.071 0.000 0.783 333 K HN 0.209 nan 8.250 nan 0.000 0.484 334 N N 1.508 120.194 118.700 -0.022 0.000 2.513 334 N HA 0.184 4.925 4.740 0.001 0.000 0.274 334 N C -0.544 174.963 175.510 -0.006 0.000 1.189 334 N CA 0.027 53.069 53.050 -0.014 0.000 0.975 334 N CB 1.278 39.760 38.487 -0.008 0.000 1.157 334 N HN 0.310 nan 8.380 nan 0.000 0.465 335 A N 1.670 124.489 122.820 -0.002 0.000 2.445 335 A HA 0.243 4.563 4.320 0.001 0.000 0.242 335 A C 0.552 178.141 177.584 0.007 0.000 1.075 335 A CA -0.298 51.742 52.037 0.006 0.000 0.777 335 A CB 0.006 19.011 19.000 0.008 0.000 1.013 335 A HN 0.627 nan 8.150 nan 0.000 0.493 336 L N 1.583 122.812 121.223 0.010 0.000 2.456 336 L HA 0.164 4.504 4.340 0.001 0.000 0.272 336 L C -0.009 176.869 176.870 0.013 0.000 1.189 336 L CA 0.147 54.992 54.840 0.009 0.000 0.846 336 L CB 0.255 42.317 42.059 0.006 0.000 1.111 336 L HN 0.526 nan 8.230 nan 0.000 0.475 337 I N 1.980 122.558 120.570 0.014 0.000 2.312 337 I HA 0.096 4.266 4.170 0.001 0.000 0.291 337 I C 0.262 176.392 176.117 0.022 0.000 1.031 337 I CA 0.090 61.400 61.300 0.017 0.000 1.293 337 I CB 1.160 39.170 38.000 0.017 0.000 1.403 337 I HN 0.592 nan 8.210 nan 0.000 0.484 338 S N 7.528 123.243 115.700 0.025 0.000 2.545 338 S HA 0.538 5.009 4.470 0.001 0.000 0.275 338 S C -0.090 174.532 174.600 0.036 0.000 1.299 338 S CA -0.509 57.710 58.200 0.031 0.000 1.048 338 S CB 0.710 63.930 63.200 0.034 0.000 0.938 338 S HN 0.509 nan 8.310 nan 0.000 0.496 339 I N -0.476 120.119 120.570 0.043 0.000 2.957 339 I HA 0.910 5.080 4.170 0.001 0.000 0.310 339 I C -0.227 175.924 176.117 0.058 0.000 1.063 339 I CA -1.592 59.736 61.300 0.047 0.000 1.033 339 I CB 1.728 39.756 38.000 0.047 0.000 1.230 339 I HN 0.548 nan 8.210 nan 0.000 0.447 340 A N 3.021 125.875 122.820 0.057 0.000 2.363 340 A HA 0.365 4.685 4.320 0.001 0.000 0.270 340 A C -0.002 177.627 177.584 0.076 0.000 1.121 340 A CA -0.391 51.686 52.037 0.067 0.000 0.800 340 A CB 0.110 19.145 19.000 0.058 0.000 1.052 340 A HN 0.835 nan 8.150 nan 0.000 0.493 341 E N 0.671 120.928 120.200 0.096 0.000 2.383 341 E HA 0.366 4.717 4.350 0.001 0.000 0.264 341 E C 0.506 177.164 176.600 0.097 0.000 1.050 341 E CA 0.317 56.784 56.400 0.111 0.000 0.896 341 E CB 0.802 30.595 29.700 0.155 0.000 0.982 341 E HN 0.801 nan 8.360 nan 0.000 0.424 342 T N -1.334 113.277 114.554 0.094 0.000 2.807 342 T HA 0.302 4.653 4.350 0.001 0.000 0.277 342 T C 1.197 175.949 174.700 0.086 0.000 1.006 342 T CA -0.867 61.279 62.100 0.077 0.000 1.006 342 T CB 0.380 69.282 68.868 0.057 0.000 1.274 342 T HN 0.377 nan 8.240 nan 0.000 0.569 343 L N 0.562 121.826 121.223 0.067 0.000 2.129 343 L HA -0.137 4.204 4.340 0.001 0.000 0.212 343 L C 2.974 179.881 176.870 0.062 0.000 1.087 343 L CA 1.418 56.298 54.840 0.067 0.000 0.757 343 L CB -0.788 41.298 42.059 0.045 0.000 0.896 343 L HN 0.747 nan 8.230 nan 0.000 0.434 344 S N -0.219 115.508 115.700 0.045 0.000 2.370 344 S HA -0.195 4.276 4.470 0.001 0.000 0.226 344 S C 1.737 176.380 174.600 0.072 0.000 1.033 344 S CA 1.493 59.706 58.200 0.021 0.000 1.011 344 S CB -0.120 63.084 63.200 0.007 0.000 0.852 344 S HN 0.447 nan 8.310 nan 0.000 0.457 345 E N 0.550 120.827 120.200 0.128 0.000 2.318 345 E HA 0.016 4.367 4.350 0.001 0.000 0.193 345 E C 1.715 178.440 176.600 0.208 0.000 0.998 345 E CA 0.401 56.915 56.400 0.190 0.000 0.859 345 E CB -0.022 29.777 29.700 0.164 0.000 0.812 345 E HN 0.534 nan 8.360 nan 0.000 0.492 346 V N -1.660 118.383 119.914 0.215 0.000 3.596 346 V HA 0.249 4.370 4.120 0.001 0.000 0.289 346 V C 0.604 176.836 176.094 0.230 0.000 1.336 346 V CA 0.318 62.804 62.300 0.310 0.000 1.137 346 V CB -0.748 31.244 31.823 0.282 0.000 0.966 346 V HN 0.113 nan 8.190 nan 0.000 0.428 347 T N -1.797 112.849 114.554 0.154 0.000 2.950 347 T HA 0.926 5.277 4.350 0.001 0.000 0.288 347 T C -0.326 174.427 174.700 0.088 0.000 1.035 347 T CA -0.063 62.095 62.100 0.096 0.000 1.028 347 T CB 2.181 71.078 68.868 0.048 0.000 1.109 347 T HN 1.358 nan 8.240 nan 0.000 0.514 348 A N 1.289 124.116 122.820 0.012 0.000 2.601 348 A HA 0.828 5.148 4.320 0.001 0.000 0.291 348 A C -2.961 174.515 177.584 -0.180 0.000 1.075 348 A CA -1.390 50.654 52.037 0.012 0.000 0.671 348 A CB 0.266 19.331 19.000 0.107 0.000 1.277 348 A HN 0.813 nan 8.150 nan 0.000 0.417 349 P HA 0.438 nan 4.420 nan 0.000 0.276 349 P C -1.188 175.734 177.300 -0.629 0.000 1.261 349 P CA 0.004 62.877 63.100 -0.379 0.000 0.800 349 P CB 0.479 31.942 31.700 -0.394 0.000 1.066 350 H N 0.203 119.022 119.070 -0.417 0.000 2.495 350 H HA 0.394 4.951 4.556 0.001 0.000 0.348 350 H C -0.710 174.307 175.328 -0.518 0.000 1.113 350 H CA -0.168 55.702 56.048 -0.296 0.000 1.195 350 H CB 0.899 30.593 29.762 -0.114 0.000 1.521 350 H HN 0.285 nan 8.280 nan 0.000 0.509 351 F N 1.247 121.330 119.950 0.222 0.000 2.467 351 F HA 0.186 4.714 4.527 0.001 0.000 0.336 351 F C 0.641 176.602 175.800 0.270 0.000 1.123 351 F CA -0.805 57.338 58.000 0.238 0.000 0.964 351 F CB 1.579 40.755 39.000 0.293 0.000 1.136 351 F HN 0.333 nan 8.300 nan 0.000 0.447 352 S N 1.366 117.293 115.700 0.378 0.000 2.537 352 S HA 0.552 5.023 4.470 0.001 0.000 0.275 352 S C 0.993 175.830 174.600 0.395 0.000 1.272 352 S CA -0.373 58.001 58.200 0.290 0.000 1.050 352 S CB 1.654 64.961 63.200 0.179 0.000 0.961 352 S HN 0.832 nan 8.310 nan 0.000 0.496 353 A N 2.134 125.104 122.820 0.249 0.000 1.948 353 A HA -0.178 4.143 4.320 0.001 0.000 0.220 353 A C 1.784 179.554 177.584 0.311 0.000 1.177 353 A CA 1.782 53.934 52.037 0.191 0.000 0.636 353 A CB -0.934 18.097 19.000 0.052 0.000 0.815 353 A HN 0.907 nan 8.150 nan 0.000 0.449 354 D N -0.214 120.320 120.400 0.223 0.000 2.203 354 D HA -0.173 4.467 4.640 0.001 0.000 0.199 354 D C 1.724 178.137 176.300 0.188 0.000 0.997 354 D CA 1.541 55.645 54.000 0.173 0.000 0.863 354 D CB -0.206 40.667 40.800 0.122 0.000 0.928 354 D HN 0.567 nan 8.370 nan 0.000 0.458 355 K N -0.451 120.091 120.400 0.236 0.000 2.296 355 K HA -0.016 4.305 4.320 0.001 0.000 0.200 355 K C 0.397 177.004 176.600 0.012 0.000 1.048 355 K CA 0.105 56.447 56.287 0.092 0.000 0.966 355 K CB 0.100 32.605 32.500 0.008 0.000 0.754 355 K HN 0.046 nan 8.250 nan 0.000 0.466 356 F N 1.061 121.043 119.950 0.054 0.000 2.412 356 F HA 0.239 4.767 4.527 0.001 0.000 0.348 356 F C 1.379 177.203 175.800 0.040 0.000 1.102 356 F CA -0.830 57.196 58.000 0.042 0.000 1.196 356 F CB 0.598 39.625 39.000 0.046 0.000 1.144 356 F HN -0.082 nan 8.300 nan 0.000 0.541 357 G N 2.574 111.477 108.800 0.171 0.000 2.562 357 G HA2 0.342 4.302 3.960 0.001 0.000 0.275 357 G HA3 0.342 4.302 3.960 0.001 0.000 0.275 357 G C -1.690 173.292 174.900 0.137 0.000 1.196 357 G CA -1.113 44.059 45.100 0.120 0.000 0.908 357 G HN 0.468 nan 8.290 nan 0.000 0.524 358 P HA -0.020 nan 4.420 nan 0.000 0.221 358 P C 0.851 178.208 177.300 0.095 0.000 1.150 358 P CA 1.100 64.256 63.100 0.093 0.000 0.800 358 P CB 0.381 32.124 31.700 0.072 0.000 0.787 359 K N -0.563 119.892 120.400 0.091 0.000 2.397 359 K HA 0.070 4.391 4.320 0.001 0.000 0.202 359 K C 0.728 177.389 176.600 0.102 0.000 1.022 359 K CA -0.105 56.238 56.287 0.092 0.000 1.141 359 K CB 0.090 32.636 32.500 0.078 0.000 0.857 359 K HN -0.065 nan 8.250 nan 0.000 0.514 360 D N 1.850 122.322 120.400 0.121 0.000 2.221 360 D HA -0.153 4.487 4.640 0.001 0.000 0.204 360 D C 1.103 177.474 176.300 0.119 0.000 0.982 360 D CA 1.127 55.203 54.000 0.127 0.000 0.857 360 D CB 0.003 40.928 40.800 0.209 0.000 0.934 360 D HN 0.314 nan 8.370 nan 0.000 0.475 361 N N 0.032 118.815 118.700 0.139 0.000 2.273 361 N HA -0.044 4.697 4.740 0.001 0.000 0.231 361 N C -0.774 174.864 175.510 0.215 0.000 1.134 361 N CA -0.018 53.131 53.050 0.166 0.000 0.856 361 N CB 0.433 39.034 38.487 0.190 0.000 1.068 361 N HN -0.114 nan 8.380 nan 0.000 0.510 362 D N 0.765 121.264 120.400 0.165 0.000 2.404 362 D HA 0.208 4.849 4.640 0.001 0.000 0.267 362 D C 0.493 176.885 176.300 0.153 0.000 1.194 362 D CA -0.544 53.558 54.000 0.171 0.000 0.910 362 D CB 0.699 41.578 40.800 0.130 0.000 1.090 362 D HN -0.093 nan 8.370 nan 0.000 0.511 363 L N 2.901 124.241 121.223 0.196 0.000 2.456 363 L HA 0.077 4.418 4.340 0.001 0.000 0.224 363 L C 2.158 179.151 176.870 0.206 0.000 1.148 363 L CA 0.799 55.719 54.840 0.133 0.000 0.825 363 L CB -0.265 41.906 42.059 0.186 0.000 0.937 363 L HN 0.533 nan 8.230 nan 0.000 0.450 364 I N -1.307 119.404 120.570 0.235 0.000 2.333 364 I HA -0.222 3.949 4.170 0.001 0.000 0.246 364 I C 1.784 178.008 176.117 0.179 0.000 1.106 364 I CA 1.276 62.719 61.300 0.238 0.000 1.411 364 I CB -0.009 38.090 38.000 0.165 0.000 1.082 364 I HN 0.198 nan 8.210 nan 0.000 0.420 365 L N 0.642 121.945 121.223 0.133 0.000 2.590 365 L HA 0.060 4.401 4.340 0.001 0.000 0.227 365 L C 1.691 178.618 176.870 0.095 0.000 1.099 365 L CA 0.054 54.956 54.840 0.104 0.000 0.872 365 L CB -0.431 41.677 42.059 0.082 0.000 1.088 365 L HN 0.317 nan 8.230 nan 0.000 0.479 366 N N -0.440 118.319 118.700 0.098 0.000 2.571 366 N HA -0.244 4.496 4.740 0.001 0.000 0.189 366 N C 0.812 176.418 175.510 0.159 0.000 1.154 366 N CA 1.064 54.173 53.050 0.097 0.000 0.907 366 N CB -0.132 38.402 38.487 0.078 0.000 0.977 366 N HN 0.380 nan 8.380 nan 0.000 0.449 367 Y N -0.385 119.896 120.300 -0.031 0.000 2.830 367 Y HA 0.523 5.074 4.550 0.001 0.000 0.255 367 Y C -0.081 175.820 175.900 0.001 0.000 1.130 367 Y CA -0.926 57.152 58.100 -0.038 0.000 1.217 367 Y CB 0.238 38.639 38.460 -0.097 0.000 1.296 367 Y HN 0.186 nan 8.280 nan 0.000 0.571 368 A N 1.353 124.215 122.820 0.070 0.000 2.404 368 A HA 0.376 4.697 4.320 0.001 0.000 0.273 368 A C 0.657 178.220 177.584 -0.035 0.000 1.144 368 A CA -0.151 51.915 52.037 0.048 0.000 0.806 368 A CB 0.484 19.526 19.000 0.070 0.000 1.080 368 A HN 0.295 nan 8.150 nan 0.000 0.509 369 K N 1.282 121.651 120.400 -0.052 0.000 2.214 369 K HA 0.066 4.387 4.320 0.001 0.000 0.210 369 K C 0.315 176.895 176.600 -0.033 0.000 1.036 369 K CA 1.211 57.453 56.287 -0.076 0.000 0.958 369 K CB 0.003 32.438 32.500 -0.108 0.000 0.973 369 K HN 0.772 nan 8.250 nan 0.000 0.466 370 D N -0.051 120.340 120.400 -0.014 0.000 2.423 370 D HA 0.147 4.787 4.640 0.001 0.000 0.208 370 D C 0.999 177.303 176.300 0.007 0.000 1.068 370 D CA 0.326 54.323 54.000 -0.004 0.000 0.860 370 D CB 1.300 42.098 40.800 -0.003 0.000 0.992 370 D HN 0.205 nan 8.370 nan 0.000 0.504 371 G N 0.194 109.005 108.800 0.018 0.000 2.782 371 G HA2 0.538 4.499 3.960 0.001 0.000 0.304 371 G HA3 0.538 4.499 3.960 0.001 0.000 0.304 371 G C -1.392 173.534 174.900 0.043 0.000 1.315 371 G CA -0.760 44.356 45.100 0.026 0.000 0.791 371 G HN -0.030 nan 8.290 nan 0.000 0.519 372 L N 1.934 123.184 121.223 0.045 0.000 2.399 372 L HA 0.410 4.750 4.340 0.001 0.000 0.266 372 L C -1.614 175.301 176.870 0.076 0.000 1.114 372 L CA -1.639 53.239 54.840 0.064 0.000 0.804 372 L CB 1.685 43.771 42.059 0.046 0.000 1.146 372 L HN 0.323 nan 8.230 nan 0.000 0.451 373 P HA 0.109 nan 4.420 nan 0.000 0.272 373 P C -0.830 176.476 177.300 0.011 0.000 1.230 373 P CA -0.320 62.846 63.100 0.110 0.000 0.788 373 P CB 0.855 32.696 31.700 0.235 0.000 0.949 374 I N 0.647 121.198 120.570 -0.032 0.000 2.428 374 I HA 0.554 4.725 4.170 0.001 0.000 0.289 374 I C 1.303 177.348 176.117 -0.121 0.000 1.019 374 I CA 0.650 61.914 61.300 -0.059 0.000 1.351 374 I CB -0.068 37.903 38.000 -0.049 0.000 1.412 374 I HN 0.753 nan 8.210 nan 0.000 0.513 375 G N 5.877 114.612 108.800 -0.108 0.000 2.359 375 G HA2 -0.023 3.938 3.960 0.001 0.000 0.303 375 G HA3 -0.023 3.938 3.960 0.001 0.000 0.303 375 G C -1.224 173.602 174.900 -0.123 0.000 1.293 375 G CA -0.969 44.046 45.100 -0.142 0.000 0.964 375 G HN 0.524 nan 8.290 nan 0.000 0.531 376 E N 0.672 120.786 120.200 -0.142 0.000 2.257 376 E HA 0.343 4.693 4.350 0.001 0.000 0.278 376 E C 0.305 176.836 176.600 -0.114 0.000 1.049 376 E CA -0.244 56.080 56.400 -0.126 0.000 0.876 376 E CB 0.888 30.500 29.700 -0.146 0.000 1.035 376 E HN 0.395 nan 8.360 nan 0.000 0.419 377 R N 2.015 122.462 120.500 -0.088 0.000 2.370 377 R HA 0.169 4.510 4.340 0.001 0.000 0.309 377 R C -0.152 176.101 176.300 -0.079 0.000 1.059 377 R CA -0.235 55.828 56.100 -0.062 0.000 0.981 377 R CB 0.279 30.550 30.300 -0.049 0.000 0.972 377 R HN 0.341 nan 8.270 nan 0.000 0.437 378 V N 0.947 120.838 119.914 -0.038 0.000 2.841 378 V HA 0.599 4.719 4.120 0.001 0.000 0.310 378 V C -0.307 175.775 176.094 -0.018 0.000 1.090 378 V CA -1.122 61.166 62.300 -0.020 0.000 0.930 378 V CB 2.038 33.920 31.823 0.099 0.000 1.014 378 V HN 0.557 nan 8.190 nan 0.000 0.425 379 I N 3.206 123.742 120.570 -0.056 0.000 2.392 379 I HA 0.668 4.839 4.170 0.001 0.000 0.295 379 I C -0.612 175.420 176.117 -0.142 0.000 0.985 379 I CA -0.867 60.356 61.300 -0.129 0.000 1.221 379 I CB 2.051 39.955 38.000 -0.161 0.000 1.366 379 I HN 0.497 nan 8.210 nan 0.000 0.467 380 V N 5.891 125.599 119.914 -0.343 0.000 2.531 380 V HA 0.506 4.627 4.120 0.001 0.000 0.301 380 V C -0.676 175.238 176.094 -0.300 0.000 1.034 380 V CA -0.531 61.595 62.300 -0.290 0.000 0.865 380 V CB 1.573 33.094 31.823 -0.504 0.000 0.995 380 V HN 0.929 nan 8.190 nan 0.000 0.424 381 H N 1.938 120.753 119.070 -0.425 0.000 3.008 381 H HA 0.967 5.524 4.556 0.001 0.000 0.354 381 H C -0.258 174.542 175.328 -0.880 0.000 1.252 381 H CA -0.471 55.079 56.048 -0.829 0.000 1.117 381 H CB 2.537 31.981 29.762 -0.531 0.000 1.857 381 H HN 0.971 nan 8.280 nan 0.000 0.547 382 G N -0.165 107.742 108.800 -1.488 0.000 2.325 382 G HA2 0.301 4.261 3.960 0.001 0.000 0.295 382 G HA3 0.301 4.261 3.960 0.001 0.000 0.295 382 G C -2.429 171.958 174.900 -0.855 0.000 1.274 382 G CA -1.059 43.503 45.100 -0.897 0.000 0.857 382 G HN 0.500 nan 8.290 nan 0.000 0.499 383 Y N -1.006 119.225 120.300 -0.114 0.000 2.462 383 Y HA 0.621 5.171 4.550 0.001 0.000 0.346 383 Y C 0.164 176.092 175.900 0.046 0.000 0.976 383 Y CA -0.869 57.254 58.100 0.038 0.000 1.044 383 Y CB 2.656 41.128 38.460 0.019 0.000 1.230 383 Y HN 0.339 nan 8.280 nan 0.000 0.455 384 V N 4.615 124.663 119.914 0.223 0.000 2.398 384 V HA 0.621 4.742 4.120 0.001 0.000 0.286 384 V C -0.244 175.917 176.094 0.112 0.000 1.026 384 V CA -0.904 61.459 62.300 0.105 0.000 0.868 384 V CB 1.173 33.038 31.823 0.070 0.000 0.982 384 V HN 0.757 nan 8.190 nan 0.000 0.443 385 R N 2.215 122.752 120.500 0.061 0.000 2.836 385 R HA 0.605 4.945 4.340 0.001 0.000 0.269 385 R C -1.364 174.955 176.300 0.031 0.000 1.010 385 R CA -1.013 55.119 56.100 0.053 0.000 0.930 385 R CB 1.864 32.182 30.300 0.029 0.000 1.218 385 R HN 0.816 nan 8.270 nan 0.000 0.473 386 D N -0.655 119.769 120.400 0.038 0.000 2.466 386 D HA -0.043 4.597 4.640 0.001 0.000 0.262 386 D C 0.825 177.088 176.300 -0.061 0.000 1.177 386 D CA -0.659 53.352 54.000 0.018 0.000 1.035 386 D CB 0.513 41.358 40.800 0.075 0.000 1.105 386 D HN 0.600 nan 8.370 nan 0.000 0.551 387 Q N -0.772 118.905 119.800 -0.205 0.000 2.291 387 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 387 Q C 0.421 176.162 176.000 -0.432 0.000 0.976 387 Q CA 1.138 56.719 55.803 -0.371 0.000 0.875 387 Q CB -0.451 27.977 28.738 -0.518 0.000 0.927 387 Q HN 0.458 nan 8.270 nan 0.000 0.450 388 F N 0.350 120.333 119.950 0.054 0.000 2.692 388 F HA 0.409 4.937 4.527 0.001 0.000 0.303 388 F C 1.507 177.334 175.800 0.044 0.000 1.114 388 F CA 0.147 58.181 58.000 0.056 0.000 1.361 388 F CB 0.532 39.578 39.000 0.078 0.000 1.063 388 F HN 0.261 nan 8.300 nan 0.000 0.550 389 G N 0.608 109.476 108.800 0.113 0.000 2.179 389 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 389 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 389 G C 0.524 175.474 174.900 0.082 0.000 0.977 389 G CA -0.379 44.766 45.100 0.076 0.000 0.641 389 G HN 0.381 nan 8.290 nan 0.000 0.533 390 R N 1.491 122.062 120.500 0.119 0.000 2.438 390 R HA 0.418 4.758 4.340 0.001 0.000 0.287 390 R C -2.171 174.177 176.300 0.080 0.000 1.077 390 R CA -1.397 54.764 56.100 0.102 0.000 1.034 390 R CB 0.606 30.977 30.300 0.120 0.000 0.993 390 R HN 0.193 nan 8.270 nan 0.000 0.459 391 P HA -0.010 nan 4.420 nan 0.000 0.269 391 P C -0.502 176.852 177.300 0.090 0.000 1.209 391 P CA -0.096 63.062 63.100 0.097 0.000 0.776 391 P CB 0.739 32.505 31.700 0.110 0.000 0.876 392 V N 4.210 124.184 119.914 0.100 0.000 2.311 392 V HA 0.190 4.310 4.120 0.001 0.000 0.275 392 V C 0.687 176.839 176.094 0.098 0.000 1.022 392 V CA -0.399 61.953 62.300 0.085 0.000 0.830 392 V CB 0.505 32.374 31.823 0.076 0.000 1.012 392 V HN 0.436 nan 8.190 nan 0.000 0.452 393 K N 4.360 124.815 120.400 0.092 0.000 2.172 393 K HA 0.412 4.733 4.320 0.001 0.000 0.276 393 K C 0.302 176.963 176.600 0.102 0.000 1.013 393 K CA -0.572 55.773 56.287 0.098 0.000 0.913 393 K CB 0.490 33.045 32.500 0.092 0.000 1.055 393 K HN 0.637 nan 8.250 nan 0.000 0.461 394 N N -0.116 118.642 118.700 0.096 0.000 2.740 394 N HA -0.199 4.542 4.740 0.001 0.000 0.248 394 N C -0.911 174.676 175.510 0.128 0.000 1.062 394 N CA 0.975 54.087 53.050 0.103 0.000 0.704 394 N CB -1.194 37.370 38.487 0.127 0.000 0.968 394 N HN 0.750 nan 8.380 nan 0.000 0.547 395 A N 0.170 123.050 122.820 0.101 0.000 2.327 395 A HA 0.583 4.904 4.320 0.001 0.000 0.283 395 A C 0.422 178.059 177.584 0.088 0.000 1.127 395 A CA -0.579 51.521 52.037 0.105 0.000 0.810 395 A CB 0.841 19.884 19.000 0.073 0.000 1.066 395 A HN 0.299 nan 8.150 nan 0.000 0.492 396 L N 3.581 124.874 121.223 0.116 0.000 2.278 396 L HA 0.529 4.870 4.340 0.001 0.000 0.287 396 L C -0.696 176.185 176.870 0.019 0.000 1.072 396 L CA 0.214 55.088 54.840 0.056 0.000 0.819 396 L CB 0.861 42.883 42.059 -0.062 0.000 1.176 396 L HN 0.339 nan 8.230 nan 0.000 0.435 397 V N 5.536 125.451 119.914 0.001 0.000 2.357 397 V HA 0.486 4.606 4.120 0.001 0.000 0.284 397 V C -0.139 175.952 176.094 -0.005 0.000 1.018 397 V CA -0.629 61.659 62.300 -0.021 0.000 0.841 397 V CB 1.228 32.967 31.823 -0.140 0.000 0.991 397 V HN 0.773 nan 8.190 nan 0.000 0.437 398 E N 3.097 123.325 120.200 0.047 0.000 2.212 398 E HA 0.749 5.099 4.350 0.001 0.000 0.268 398 E C -1.002 175.685 176.600 0.144 0.000 0.902 398 E CA -0.710 55.730 56.400 0.065 0.000 0.779 398 E CB 2.818 32.560 29.700 0.069 0.000 1.172 398 E HN 0.601 nan 8.360 nan 0.000 0.409 399 V N -0.545 119.420 119.914 0.085 0.000 2.962 399 V HA 0.861 4.982 4.120 0.001 0.000 0.313 399 V C -1.505 174.761 176.094 0.286 0.000 1.099 399 V CA -0.906 61.448 62.300 0.090 0.000 0.971 399 V CB 1.069 32.739 31.823 -0.254 0.000 1.028 399 V HN 0.885 nan 8.190 nan 0.000 0.430 400 W N 2.684 123.993 121.300 0.015 0.000 3.213 400 W HA 0.875 5.536 4.660 0.002 0.000 0.318 400 W C -1.147 175.486 176.519 0.190 0.000 1.248 400 W CA -0.387 56.986 57.345 0.047 0.000 1.187 400 W CB 1.206 30.663 29.460 -0.005 0.000 1.403 400 W HN 1.086 nan 8.180 nan 0.000 0.556 401 Q N 1.582 121.595 119.800 0.356 0.000 2.804 401 Q HA 0.751 5.091 4.340 0.001 0.000 0.302 401 Q C -1.415 174.577 176.000 -0.013 0.000 0.885 401 Q CA -1.181 54.738 55.803 0.194 0.000 0.759 401 Q CB 1.361 30.125 28.738 0.042 0.000 1.465 401 Q HN 0.974 nan 8.270 nan 0.000 0.432 402 A N 0.693 123.190 122.820 -0.538 0.000 2.246 402 A HA 0.491 4.812 4.320 0.001 0.000 0.291 402 A C -0.113 177.349 177.584 -0.203 0.000 1.103 402 A CA -0.131 51.448 52.037 -0.763 0.000 0.844 402 A CB 0.038 18.490 19.000 -0.914 0.000 1.136 402 A HN 0.856 nan 8.150 nan 0.000 0.500 403 N N -0.769 117.829 118.700 -0.171 0.000 2.443 403 N HA 0.408 5.148 4.740 0.001 0.000 0.294 403 N C 1.011 176.335 175.510 -0.310 0.000 1.289 403 N CA -0.084 52.764 53.050 -0.337 0.000 0.966 403 N CB 0.751 39.116 38.487 -0.204 0.000 1.122 403 N HN 0.499 nan 8.380 nan 0.000 0.569 404 A N -0.156 122.459 122.820 -0.341 0.000 2.070 404 A HA -0.090 4.231 4.320 0.001 0.000 0.220 404 A C 1.914 179.442 177.584 -0.094 0.000 1.159 404 A CA 1.289 53.192 52.037 -0.222 0.000 0.656 404 A CB -0.771 18.098 19.000 -0.218 0.000 0.800 404 A HN 0.648 nan 8.150 nan 0.000 0.453 405 S N -1.700 113.971 115.700 -0.048 0.000 2.558 405 S HA 0.361 4.832 4.470 0.001 0.000 0.217 405 S C 1.368 176.083 174.600 0.191 0.000 0.975 405 S CA 0.693 58.928 58.200 0.059 0.000 0.912 405 S CB 0.154 63.371 63.200 0.027 0.000 0.776 405 S HN 1.633 nan 8.310 nan 0.000 0.526 406 G N 1.774 110.635 108.800 0.101 0.000 2.132 406 G HA2 -0.251 3.709 3.960 0.001 0.000 0.234 406 G HA3 -0.251 3.709 3.960 0.001 0.000 0.234 406 G C -0.008 174.928 174.900 0.060 0.000 0.989 406 G CA -0.169 45.036 45.100 0.175 0.000 0.676 406 G HN 0.443 nan 8.290 nan 0.000 0.522 407 R N -0.083 120.419 120.500 0.004 0.000 2.294 407 R HA 0.679 5.020 4.340 0.001 0.000 0.319 407 R C -0.262 175.963 176.300 -0.126 0.000 0.984 407 R CA -0.825 55.280 56.100 0.010 0.000 0.861 407 R CB 0.247 30.592 30.300 0.075 0.000 1.104 407 R HN 0.164 nan 8.270 nan 0.000 0.451 408 Y N 2.069 122.364 120.300 -0.009 0.000 2.307 408 Y HA 0.306 4.856 4.550 0.001 0.000 0.324 408 Y C 0.931 176.860 175.900 0.049 0.000 1.238 408 Y CA -0.248 57.866 58.100 0.023 0.000 1.280 408 Y CB 1.023 39.474 38.460 -0.015 0.000 1.248 408 Y HN 0.389 nan 8.280 nan 0.000 0.508 409 R N 3.687 124.321 120.500 0.224 0.000 3.235 409 R HA 0.141 4.481 4.340 0.001 0.000 0.232 409 R C -1.346 175.037 176.300 0.139 0.000 1.475 409 R CA 0.159 56.330 56.100 0.118 0.000 1.405 409 R CB -0.613 29.699 30.300 0.020 0.000 1.266 409 R HN 0.736 nan 8.270 nan 0.000 0.650 410 H N 2.056 121.155 119.070 0.049 0.000 3.086 410 H HA 0.168 4.725 4.556 0.001 0.000 0.353 410 H C -2.327 173.010 175.328 0.015 0.000 1.134 410 H CA -1.507 54.549 56.048 0.012 0.000 1.248 410 H CB 2.640 32.390 29.762 -0.019 0.000 1.878 410 H HN 0.171 nan 8.280 nan 0.000 0.527 411 P HA -0.108 nan 4.420 nan 0.000 0.218 411 P C 0.830 178.135 177.300 0.009 0.000 1.146 411 P CA 1.329 64.305 63.100 -0.206 0.000 0.813 411 P CB 0.279 31.817 31.700 -0.271 0.000 0.778 412 N N -1.031 117.810 118.700 0.235 0.000 2.223 412 N HA -0.116 4.625 4.740 0.001 0.000 0.185 412 N C 0.556 176.138 175.510 0.119 0.000 1.016 412 N CA 0.302 53.476 53.050 0.206 0.000 0.863 412 N CB -0.315 38.308 38.487 0.227 0.000 0.983 412 N HN 0.130 nan 8.380 nan 0.000 0.429 413 D N 0.920 121.399 120.400 0.131 0.000 2.336 413 D HA 0.042 4.683 4.640 0.001 0.000 0.249 413 D C 0.092 176.453 176.300 0.103 0.000 1.213 413 D CA 0.136 54.204 54.000 0.112 0.000 0.870 413 D CB 0.728 41.619 40.800 0.152 0.000 1.076 413 D HN 0.032 nan 8.370 nan 0.000 0.483 414 Q N 3.034 122.897 119.800 0.105 0.000 2.198 414 Q HA -0.021 4.320 4.340 0.001 0.000 0.209 414 Q C -0.261 175.819 176.000 0.133 0.000 0.848 414 Q CA -0.545 55.312 55.803 0.091 0.000 0.974 414 Q CB 0.187 28.967 28.738 0.070 0.000 1.115 414 Q HN 0.555 nan 8.270 nan 0.000 0.494 415 Y N 1.164 121.475 120.300 0.018 0.000 2.597 415 Y HA -0.103 4.447 4.550 0.001 0.000 0.336 415 Y C 1.349 177.266 175.900 0.027 0.000 1.216 415 Y CA -0.147 57.964 58.100 0.019 0.000 1.463 415 Y CB 0.433 38.900 38.460 0.013 0.000 1.303 415 Y HN 0.120 nan 8.280 nan 0.000 0.576 416 I N 3.939 124.254 120.570 -0.425 0.000 2.916 416 I HA -0.008 4.162 4.170 0.001 0.000 0.267 416 I C 1.158 176.916 176.117 -0.599 0.000 1.263 416 I CA 0.726 61.774 61.300 -0.419 0.000 1.471 416 I CB -0.673 37.180 38.000 -0.244 0.000 1.089 416 I HN 0.846 nan 8.210 nan 0.000 0.468 417 G N 1.347 109.424 108.800 -1.204 0.000 2.353 417 G HA2 0.294 4.254 3.960 0.001 0.000 0.239 417 G HA3 0.294 4.254 3.960 0.001 0.000 0.239 417 G C 0.093 174.858 174.900 -0.224 0.000 1.295 417 G CA 0.132 44.889 45.100 -0.571 0.000 0.884 417 G HN 0.496 nan 8.290 nan 0.000 0.537 418 A N 4.013 126.762 122.820 -0.119 0.000 2.425 418 A HA 0.515 4.835 4.320 0.001 0.000 0.249 418 A C 0.840 178.409 177.584 -0.024 0.000 1.084 418 A CA -0.304 51.695 52.037 -0.063 0.000 0.781 418 A CB 0.291 19.264 19.000 -0.045 0.000 1.019 418 A HN 0.643 nan 8.150 nan 0.000 0.490 419 M N 1.537 121.135 119.600 -0.003 0.000 2.226 419 M HA 0.138 4.619 4.480 0.001 0.000 0.324 419 M C -0.310 176.016 176.300 0.042 0.000 1.112 419 M CA 0.173 55.491 55.300 0.031 0.000 1.176 419 M CB 0.718 33.341 32.600 0.038 0.000 1.430 419 M HN 0.759 nan 8.290 nan 0.000 0.462 420 D N 3.746 124.196 120.400 0.083 0.000 2.471 420 D HA 0.318 4.959 4.640 0.001 0.000 0.245 420 D C -1.837 174.556 176.300 0.155 0.000 1.116 420 D CA -1.678 52.382 54.000 0.100 0.000 0.853 420 D CB 1.820 42.679 40.800 0.099 0.000 1.123 420 D HN 0.232 nan 8.370 nan 0.000 0.540 421 P HA -0.068 nan 4.420 nan 0.000 0.228 421 P C 0.108 177.513 177.300 0.175 0.000 1.151 421 P CA 0.733 63.913 63.100 0.132 0.000 0.770 421 P CB 0.359 32.102 31.700 0.072 0.000 0.786 422 N N -1.902 116.915 118.700 0.194 0.000 2.214 422 N HA 0.154 4.895 4.740 0.001 0.000 0.214 422 N C -0.627 175.094 175.510 0.353 0.000 1.132 422 N CA -0.319 52.861 53.050 0.216 0.000 0.856 422 N CB 0.048 38.620 38.487 0.142 0.000 1.020 422 N HN 0.051 nan 8.380 nan 0.000 0.509 423 F N -0.546 119.521 119.950 0.194 0.000 2.529 423 F HA 0.569 5.097 4.527 0.001 0.000 0.320 423 F C 0.923 176.737 175.800 0.022 0.000 1.118 423 F CA -0.885 57.191 58.000 0.127 0.000 0.915 423 F CB 1.563 40.591 39.000 0.046 0.000 1.161 423 F HN -0.106 nan 8.300 nan 0.000 0.445 424 G N 1.631 109.953 108.800 -0.796 0.000 2.662 424 G HA2 0.366 4.326 3.960 0.001 0.000 0.207 424 G HA3 0.366 4.326 3.960 0.001 0.000 0.207 424 G C 0.983 175.419 174.900 -0.773 0.000 1.154 424 G CA 0.280 44.796 45.100 -0.973 0.000 0.837 424 G HN 1.682 nan 8.290 nan 0.000 0.580 425 G N -1.531 106.612 108.800 -1.095 0.000 2.131 425 G HA2 -0.211 3.750 3.960 0.001 0.000 0.223 425 G HA3 -0.211 3.750 3.960 0.001 0.000 0.223 425 G C 0.013 174.836 174.900 -0.128 0.000 0.990 425 G CA 0.104 44.907 45.100 -0.495 0.000 0.671 425 G HN 0.775 nan 8.290 nan 0.000 0.521 426 C N -0.267 118.922 119.300 -0.185 0.000 2.498 426 C HA 0.975 5.435 4.460 0.001 0.000 0.316 426 C C 0.707 175.653 174.990 -0.073 0.000 1.209 426 C CA 0.149 59.129 59.018 -0.063 0.000 1.518 426 C CB 1.265 28.949 27.740 -0.094 0.000 2.147 426 C HN 1.254 nan 8.230 nan 0.000 0.483 427 G N 1.801 110.572 108.800 -0.049 0.000 2.660 427 G HA2 0.917 4.878 3.960 0.001 0.000 0.290 427 G HA3 0.917 4.878 3.960 0.001 0.000 0.290 427 G C -1.777 173.092 174.900 -0.051 0.000 1.432 427 G CA -0.728 44.336 45.100 -0.060 0.000 0.807 427 G HN 0.959 nan 8.290 nan 0.000 0.485 428 R N -1.601 118.904 120.500 0.007 0.000 2.712 428 R HA 0.801 5.141 4.340 0.001 0.000 0.272 428 R C -1.536 174.851 176.300 0.144 0.000 1.032 428 R CA -1.007 55.136 56.100 0.072 0.000 0.874 428 R CB 1.379 31.762 30.300 0.138 0.000 1.256 428 R HN 0.616 nan 8.270 nan 0.000 0.468 429 M N 0.946 120.606 119.600 0.100 0.000 2.833 429 M HA 0.424 4.905 4.480 0.001 0.000 0.270 429 M C -1.610 174.608 176.300 -0.137 0.000 1.209 429 M CA -0.634 54.645 55.300 -0.035 0.000 0.826 429 M CB 1.993 34.612 32.600 0.031 0.000 1.657 429 M HN 0.448 nan 8.290 nan 0.000 0.492 430 L N 1.178 122.248 121.223 -0.255 0.000 2.329 430 L HA 0.718 5.059 4.340 0.001 0.000 0.279 430 L C 0.065 176.911 176.870 -0.040 0.000 1.014 430 L CA -0.868 53.872 54.840 -0.167 0.000 0.814 430 L CB 2.199 44.100 42.059 -0.263 0.000 1.257 430 L HN 0.897 nan 8.230 nan 0.000 0.424 431 T N -2.072 112.496 114.554 0.025 0.000 2.900 431 T HA 0.192 4.543 4.350 0.001 0.000 0.307 431 T C -0.095 174.653 174.700 0.080 0.000 1.065 431 T CA -0.931 61.217 62.100 0.079 0.000 1.105 431 T CB 0.975 69.904 68.868 0.102 0.000 0.979 431 T HN 0.624 nan 8.240 nan 0.000 0.544 432 D N 0.552 121.021 120.400 0.116 0.000 2.453 432 D HA 0.144 4.785 4.640 0.001 0.000 0.282 432 D C 0.680 177.051 176.300 0.118 0.000 1.222 432 D CA -0.698 53.369 54.000 0.112 0.000 1.079 432 D CB -0.026 40.855 40.800 0.136 0.000 1.128 432 D HN 0.444 nan 8.370 nan 0.000 0.568 433 D N -1.210 119.254 120.400 0.107 0.000 2.310 433 D HA -0.076 4.565 4.640 0.001 0.000 0.212 433 D C 0.565 176.937 176.300 0.120 0.000 0.965 433 D CA 0.614 54.674 54.000 0.101 0.000 0.879 433 D CB -0.122 40.725 40.800 0.079 0.000 0.921 433 D HN 0.315 nan 8.370 nan 0.000 0.510 434 N N -0.195 118.601 118.700 0.160 0.000 2.270 434 N HA 0.089 4.829 4.740 0.001 0.000 0.198 434 N C 1.293 176.983 175.510 0.300 0.000 1.117 434 N CA 0.501 53.674 53.050 0.206 0.000 0.845 434 N CB 1.280 39.911 38.487 0.240 0.000 0.980 434 N HN 0.161 nan 8.380 nan 0.000 0.486 435 G N 0.760 109.707 108.800 0.244 0.000 2.148 435 G HA2 -0.325 3.636 3.960 0.001 0.000 0.254 435 G HA3 -0.325 3.636 3.960 0.001 0.000 0.254 435 G C -0.161 174.893 174.900 0.256 0.000 0.981 435 G CA 0.083 45.329 45.100 0.244 0.000 0.670 435 G HN 0.455 nan 8.290 nan 0.000 0.528 436 Y N 1.097 121.416 120.300 0.032 0.000 2.346 436 Y HA 0.559 5.110 4.550 0.000 0.000 0.330 436 Y C 0.333 176.191 175.900 -0.070 0.000 1.178 436 Y CA -0.680 57.260 58.100 -0.267 0.000 1.331 436 Y CB 0.430 38.697 38.460 -0.321 0.000 1.253 436 Y HN 0.576 nan 8.280 nan 0.000 0.529 437 Y N 3.399 123.195 120.300 -0.840 0.000 2.562 437 Y HA 0.718 5.268 4.550 0.001 0.000 0.345 437 Y C -2.143 173.337 175.900 -0.700 0.000 1.045 437 Y CA -1.667 56.116 58.100 -0.529 0.000 1.028 437 Y CB 1.185 39.510 38.460 -0.225 0.000 1.297 437 Y HN 0.554 nan 8.280 nan 0.000 0.463 438 V N 5.339 125.107 119.914 -0.244 0.000 2.891 438 V HA 0.794 4.915 4.120 0.001 0.000 0.304 438 V C -1.966 174.262 176.094 0.224 0.000 1.171 438 V CA -0.864 61.334 62.300 -0.170 0.000 0.943 438 V CB 1.634 33.360 31.823 -0.162 0.000 1.037 438 V HN 1.100 nan 8.190 nan 0.000 0.427 439 F N 3.963 123.963 119.950 0.084 0.000 2.664 439 F HA 0.880 5.408 4.527 0.001 0.000 0.317 439 F C -0.849 175.019 175.800 0.113 0.000 1.108 439 F CA -1.152 56.919 58.000 0.119 0.000 0.957 439 F CB 1.696 40.797 39.000 0.167 0.000 1.365 439 F HN 0.675 nan 8.300 nan 0.000 0.475 440 R N 0.783 121.469 120.500 0.310 0.000 2.750 440 R HA 0.765 5.105 4.340 0.001 0.000 0.281 440 R C -1.377 175.099 176.300 0.295 0.000 0.972 440 R CA -0.190 56.002 56.100 0.154 0.000 0.912 440 R CB 2.219 32.594 30.300 0.124 0.000 1.187 440 R HN 1.114 nan 8.270 nan 0.000 0.464 441 T N 2.209 116.895 114.554 0.219 0.000 2.653 441 T HA 0.413 4.763 4.350 0.001 0.000 0.306 441 T C -1.655 173.148 174.700 0.171 0.000 1.426 441 T CA -0.630 61.656 62.100 0.309 0.000 1.008 441 T CB 0.891 70.037 68.868 0.463 0.000 1.692 441 T HN 0.325 nan 8.240 nan 0.000 0.483 442 I N 2.616 123.264 120.570 0.130 0.000 2.412 442 I HA 0.412 4.582 4.170 0.001 0.000 0.296 442 I C 0.433 176.449 176.117 -0.168 0.000 0.987 442 I CA -0.740 60.489 61.300 -0.118 0.000 1.180 442 I CB 1.546 39.297 38.000 -0.415 0.000 1.340 442 I HN 0.693 nan 8.210 nan 0.000 0.455 443 K N 8.336 128.600 120.400 -0.227 0.000 2.436 443 K HA 0.150 4.471 4.320 0.001 0.000 0.282 443 K C -2.203 174.190 176.600 -0.346 0.000 1.044 443 K CA -0.964 55.101 56.287 -0.370 0.000 1.028 443 K CB 0.469 32.667 32.500 -0.502 0.000 0.919 443 K HN 0.300 nan 8.250 nan 0.000 0.474 444 P HA 0.056 nan 4.420 nan 0.000 0.271 444 P C -0.269 176.910 177.300 -0.202 0.000 1.218 444 P CA -0.308 62.647 63.100 -0.243 0.000 0.780 444 P CB 1.002 32.570 31.700 -0.220 0.000 0.901 445 G N 2.595 111.324 108.800 -0.118 0.000 2.448 445 G HA2 0.486 4.447 3.960 0.001 0.000 0.285 445 G HA3 0.486 4.447 3.960 0.001 0.000 0.285 445 G C -2.644 172.296 174.900 0.067 0.000 1.176 445 G CA -1.449 43.638 45.100 -0.021 0.000 0.852 445 G HN 0.313 nan 8.290 nan 0.000 0.530 446 P HA 0.306 nan 4.420 nan 0.000 0.273 446 P C -1.151 176.307 177.300 0.262 0.000 1.250 446 P CA 0.085 63.259 63.100 0.123 0.000 0.793 446 P CB 0.392 32.199 31.700 0.179 0.000 1.011 447 Y N -2.859 117.570 120.300 0.216 0.000 2.609 447 Y HA 0.677 5.228 4.550 0.002 0.000 0.336 447 Y C -3.193 172.478 175.900 -0.381 0.000 1.129 447 Y CA -3.281 54.747 58.100 -0.120 0.000 1.040 447 Y CB 0.250 38.590 38.460 -0.199 0.000 1.310 447 Y HN 0.187 nan 8.280 nan 0.000 0.460 448 P HA 0.291 nan 4.420 nan 0.000 0.279 448 P C -1.177 176.052 177.300 -0.118 0.000 1.252 448 P CA 0.110 62.596 63.100 -1.023 0.000 0.811 448 P CB 1.718 32.453 31.700 -1.607 0.000 1.035 449 W N 0.628 121.719 121.300 -0.349 0.000 3.066 449 W HA 0.466 5.126 4.660 0.000 0.000 0.330 449 W C -1.660 174.797 176.519 -0.104 0.000 1.253 449 W CA -1.145 56.132 57.345 -0.114 0.000 1.187 449 W CB 0.715 30.196 29.460 0.035 0.000 1.434 449 W HN 0.354 nan 8.180 nan 0.000 0.572 450 R N 2.868 123.378 120.500 0.016 0.000 2.287 450 R HA 0.217 4.558 4.340 0.001 0.000 0.327 450 R C -0.264 175.830 176.300 -0.343 0.000 1.109 450 R CA 0.264 56.241 56.100 -0.205 0.000 1.013 450 R CB 0.211 30.470 30.300 -0.068 0.000 1.126 450 R HN 0.595 nan 8.270 nan 0.000 0.503 451 N N 2.473 120.736 118.700 -0.728 0.000 2.831 451 N HA 0.163 4.903 4.740 0.001 0.000 0.233 451 N C -0.376 174.917 175.510 -0.363 0.000 1.031 451 N CA 0.289 52.959 53.050 -0.633 0.000 1.198 451 N CB 0.596 38.369 38.487 -1.190 0.000 1.595 451 N HN 0.337 nan 8.380 nan 0.000 0.588 452 R N 0.110 120.386 120.500 -0.372 0.000 2.532 452 R HA 0.275 4.616 4.340 0.001 0.000 0.272 452 R C 1.204 177.370 176.300 -0.224 0.000 1.032 452 R CA -0.359 55.614 56.100 -0.211 0.000 1.089 452 R CB 0.774 30.980 30.300 -0.156 0.000 1.098 452 R HN 0.359 nan 8.270 nan 0.000 0.526 453 I N -0.550 119.942 120.570 -0.131 0.000 2.335 453 I HA -0.187 3.984 4.170 0.001 0.000 0.251 453 I C 1.085 177.140 176.117 -0.103 0.000 1.129 453 I CA 1.360 62.595 61.300 -0.109 0.000 1.402 453 I CB -0.555 37.418 38.000 -0.045 0.000 1.069 453 I HN 0.404 nan 8.210 nan 0.000 0.424 454 N N 1.272 119.941 118.700 -0.052 0.000 2.558 454 N HA 0.115 4.855 4.740 0.001 0.000 0.281 454 N C -0.347 175.211 175.510 0.079 0.000 1.219 454 N CA -0.057 53.033 53.050 0.067 0.000 0.942 454 N CB -0.256 38.320 38.487 0.148 0.000 1.241 454 N HN 0.367 nan 8.380 nan 0.000 0.511 455 E N -0.402 119.674 120.200 -0.207 0.000 2.313 455 E HA 0.324 4.674 4.350 0.001 0.000 0.272 455 E C -1.221 175.309 176.600 -0.117 0.000 1.038 455 E CA -0.195 56.058 56.400 -0.245 0.000 0.863 455 E CB 0.695 29.848 29.700 -0.912 0.000 1.060 455 E HN 0.103 nan 8.360 nan 0.000 0.402 456 W N 3.422 124.810 121.300 0.147 0.000 2.900 456 W HA 0.398 5.059 4.660 0.001 0.000 0.336 456 W C -0.509 176.125 176.519 0.191 0.000 1.064 456 W CA -0.825 56.647 57.345 0.211 0.000 1.237 456 W CB 1.147 30.647 29.460 0.067 0.000 1.391 456 W HN 0.234 nan 8.180 nan 0.000 0.468 457 R N 3.155 123.748 120.500 0.154 0.000 2.490 457 R HA 0.389 4.730 4.340 0.001 0.000 0.280 457 R C -2.175 174.121 176.300 -0.007 0.000 1.077 457 R CA -2.281 53.737 56.100 -0.136 0.000 1.065 457 R CB -0.142 29.747 30.300 -0.685 0.000 1.003 457 R HN 0.121 nan 8.270 nan 0.000 0.470 458 P HA 0.108 nan 4.420 nan 0.000 0.274 458 P C -0.658 176.771 177.300 0.215 0.000 1.256 458 P CA -0.480 62.696 63.100 0.127 0.000 0.795 458 P CB 0.426 32.193 31.700 0.112 0.000 1.038 459 A N 1.692 124.619 122.820 0.178 0.000 2.498 459 A HA 0.379 4.700 4.320 0.001 0.000 0.239 459 A C 0.366 178.069 177.584 0.199 0.000 1.068 459 A CA 0.443 52.545 52.037 0.108 0.000 0.766 459 A CB -0.675 18.340 19.000 0.025 0.000 1.003 459 A HN 0.819 nan 8.150 nan 0.000 0.497 460 H N -0.389 118.625 119.070 -0.092 0.000 3.042 460 H HA 0.610 5.166 4.556 0.001 0.000 0.346 460 H C -1.934 173.072 175.328 -0.536 0.000 1.294 460 H CA -1.161 54.613 56.048 -0.458 0.000 1.141 460 H CB 0.876 30.178 29.762 -0.767 0.000 1.872 460 H HN 0.461 nan 8.280 nan 0.000 0.541 461 I N 2.642 122.654 120.570 -0.930 0.000 2.406 461 I HA 0.168 4.339 4.170 0.001 0.000 0.290 461 I C -0.050 175.538 176.117 -0.882 0.000 0.999 461 I CA -0.659 60.122 61.300 -0.865 0.000 1.124 461 I CB 1.479 38.900 38.000 -0.965 0.000 1.289 461 I HN 0.457 nan 8.210 nan 0.000 0.441 462 H N 6.655 125.271 119.070 -0.756 0.000 2.610 462 H HA 0.347 4.904 4.556 0.001 0.000 0.336 462 H C -0.833 174.023 175.328 -0.786 0.000 1.087 462 H CA 0.228 55.623 56.048 -1.088 0.000 1.405 462 H CB 1.129 29.448 29.762 -2.406 0.000 1.460 462 H HN 0.430 nan 8.280 nan 0.000 0.538 463 F N -0.119 119.545 119.950 -0.477 0.000 2.599 463 F HA 0.552 5.080 4.527 0.000 0.000 0.311 463 F C -0.733 175.079 175.800 0.019 0.000 1.076 463 F CA -1.042 56.868 58.000 -0.150 0.000 0.937 463 F CB 1.832 40.831 39.000 -0.003 0.000 1.282 463 F HN 0.354 nan 8.300 nan 0.000 0.460 464 S N 2.445 118.292 115.700 0.246 0.000 2.541 464 S HA 0.849 5.319 4.470 0.001 0.000 0.280 464 S C -1.921 172.770 174.600 0.152 0.000 1.112 464 S CA -0.492 57.796 58.200 0.146 0.000 0.925 464 S CB 1.406 64.730 63.200 0.206 0.000 1.067 464 S HN 0.741 nan 8.310 nan 0.000 0.479 465 L N 4.199 125.474 121.223 0.087 0.000 2.410 465 L HA 0.663 5.003 4.340 0.001 0.000 0.270 465 L C -0.963 175.920 176.870 0.022 0.000 0.983 465 L CA -0.210 54.671 54.840 0.069 0.000 0.822 465 L CB 1.941 44.055 42.059 0.092 0.000 1.285 465 L HN 0.667 nan 8.230 nan 0.000 0.409 466 I N 2.617 123.220 120.570 0.055 0.000 2.410 466 I HA 0.713 4.884 4.170 0.001 0.000 0.286 466 I C 0.194 176.388 176.117 0.127 0.000 1.009 466 I CA -0.105 61.258 61.300 0.104 0.000 1.111 466 I CB 1.736 39.877 38.000 0.234 0.000 1.262 466 I HN 0.798 nan 8.210 nan 0.000 0.443 467 A N 4.750 127.618 122.820 0.080 0.000 3.474 467 A HA 0.404 4.725 4.320 0.001 0.000 0.187 467 A C 0.845 178.460 177.584 0.052 0.000 1.195 467 A CA -0.055 52.024 52.037 0.071 0.000 1.405 467 A CB 0.217 19.244 19.000 0.046 0.000 1.629 467 A HN 0.610 nan 8.150 nan 0.000 0.632 468 D N -0.225 120.207 120.400 0.054 0.000 2.240 468 D HA 0.179 4.819 4.640 0.001 0.000 0.206 468 D C 0.700 177.054 176.300 0.089 0.000 0.963 468 D CA 1.298 55.335 54.000 0.061 0.000 0.863 468 D CB 0.208 41.058 40.800 0.084 0.000 0.973 468 D HN 0.470 nan 8.370 nan 0.000 0.501 469 G N -0.701 108.137 108.800 0.063 0.000 2.542 469 G HA2 0.160 4.121 3.960 0.001 0.000 0.311 469 G HA3 0.160 4.121 3.960 0.001 0.000 0.311 469 G C 0.040 174.923 174.900 -0.029 0.000 1.298 469 G CA -0.727 44.392 45.100 0.031 0.000 0.973 469 G HN 0.088 nan 8.290 nan 0.000 0.487 470 W N 1.950 123.173 121.300 -0.129 0.000 2.342 470 W HA -0.198 4.463 4.660 0.002 0.000 0.297 470 W C 2.016 178.433 176.519 -0.170 0.000 1.213 470 W CA 1.406 58.684 57.345 -0.111 0.000 1.251 470 W CB 0.133 29.555 29.460 -0.062 0.000 1.136 470 W HN 0.602 nan 8.180 nan 0.000 0.526 471 A N 0.347 123.047 122.820 -0.200 0.000 2.076 471 A HA -0.255 4.066 4.320 0.001 0.000 0.220 471 A C 1.777 179.094 177.584 -0.444 0.000 1.160 471 A CA 1.715 53.549 52.037 -0.339 0.000 0.653 471 A CB -0.725 18.077 19.000 -0.330 0.000 0.801 471 A HN 0.566 nan 8.150 nan 0.000 0.455 472 Q N -1.151 118.353 119.800 -0.493 0.000 2.424 472 Q HA 0.043 4.384 4.340 0.001 0.000 0.204 472 Q C 0.667 176.508 176.000 -0.266 0.000 0.933 472 Q CA -0.265 55.335 55.803 -0.339 0.000 0.929 472 Q CB 0.057 28.641 28.738 -0.258 0.000 1.037 472 Q HN 0.466 nan 8.270 nan 0.000 0.511 473 R N 1.683 121.955 120.500 -0.381 0.000 2.485 473 R HA 0.045 4.386 4.340 0.001 0.000 0.304 473 R C -1.227 174.899 176.300 -0.289 0.000 0.934 473 R CA 0.475 56.327 56.100 -0.414 0.000 1.102 473 R CB -0.128 29.675 30.300 -0.830 0.000 0.906 473 R HN 0.006 nan 8.270 nan 0.000 0.407 474 L N 5.629 126.741 121.223 -0.185 0.000 2.482 474 L HA 0.580 4.920 4.340 0.001 0.000 0.263 474 L C -1.429 175.358 176.870 -0.137 0.000 0.957 474 L CA -0.435 54.325 54.840 -0.133 0.000 0.836 474 L CB 1.806 43.837 42.059 -0.047 0.000 1.324 474 L HN 0.679 nan 8.230 nan 0.000 0.406 475 I N 3.205 123.670 120.570 -0.175 0.000 2.545 475 I HA 0.712 4.882 4.170 0.001 0.000 0.292 475 I C -0.284 175.608 176.117 -0.375 0.000 1.040 475 I CA -0.223 60.938 61.300 -0.231 0.000 1.068 475 I CB 2.131 40.094 38.000 -0.062 0.000 1.251 475 I HN 0.729 nan 8.210 nan 0.000 0.424 476 S N 4.340 119.575 115.700 -0.775 0.000 2.873 476 S HA 0.585 5.055 4.470 0.001 0.000 0.303 476 S C -1.986 172.128 174.600 -0.809 0.000 1.222 476 S CA -0.508 57.262 58.200 -0.716 0.000 0.923 476 S CB 1.975 64.834 63.200 -0.568 0.000 1.286 476 S HN 0.633 nan 8.310 nan 0.000 0.571 477 Q N 0.417 119.929 119.800 -0.480 0.000 2.340 477 Q HA 0.534 4.874 4.340 0.001 0.000 0.276 477 Q C -1.676 174.101 176.000 -0.372 0.000 1.048 477 Q CA -0.644 54.852 55.803 -0.511 0.000 0.832 477 Q CB 2.070 30.365 28.738 -0.738 0.000 1.373 477 Q HN 0.593 nan 8.270 nan 0.000 0.409 478 F N -0.877 118.708 119.950 -0.609 0.000 2.556 478 F HA 0.797 5.325 4.527 0.001 0.000 0.327 478 F C -1.266 173.849 175.800 -1.141 0.000 1.059 478 F CA -0.886 56.574 58.000 -0.900 0.000 0.953 478 F CB 0.891 38.989 39.000 -1.504 0.000 1.227 478 F HN 0.422 nan 8.300 nan 0.000 0.478 479 Y N 0.087 120.242 120.300 -0.241 0.000 2.686 479 Y HA 0.681 5.231 4.550 0.002 0.000 0.330 479 Y C -1.152 174.480 175.900 -0.446 0.000 1.082 479 Y CA -1.462 56.480 58.100 -0.264 0.000 1.158 479 Y CB 1.475 39.880 38.460 -0.091 0.000 1.333 479 Y HN 0.478 nan 8.280 nan 0.000 0.519 480 F N 0.282 120.273 119.950 0.068 0.000 2.458 480 F HA 0.289 4.817 4.527 0.001 0.000 0.336 480 F C 0.271 176.115 175.800 0.072 0.000 1.114 480 F CA -1.155 56.795 58.000 -0.084 0.000 0.987 480 F CB 1.377 40.202 39.000 -0.291 0.000 1.130 480 F HN 0.393 nan 8.300 nan 0.000 0.458 481 E N 1.623 122.013 120.200 0.317 0.000 2.608 481 E HA 0.210 4.560 4.350 0.001 0.000 0.259 481 E C 1.138 177.881 176.600 0.238 0.000 0.951 481 E CA 1.325 57.887 56.400 0.270 0.000 0.945 481 E CB 0.280 30.166 29.700 0.310 0.000 0.916 481 E HN 0.954 nan 8.360 nan 0.000 0.477 482 G N 4.161 113.054 108.800 0.155 0.000 2.241 482 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 482 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 482 G C 0.132 175.085 174.900 0.089 0.000 0.998 482 G CA 0.135 45.303 45.100 0.114 0.000 0.621 482 G HN 0.713 nan 8.290 nan 0.000 0.519 483 D N 1.774 122.238 120.400 0.107 0.000 2.472 483 D HA 0.283 4.923 4.640 0.001 0.000 0.248 483 D C 2.053 178.373 176.300 0.033 0.000 1.174 483 D CA 0.978 55.024 54.000 0.076 0.000 0.883 483 D CB 0.836 41.707 40.800 0.118 0.000 1.149 483 D HN 0.435 nan 8.370 nan 0.000 0.488 484 T N 1.505 116.066 114.554 0.012 0.000 3.072 484 T HA -0.061 4.289 4.350 0.001 0.000 0.266 484 T C 2.084 176.772 174.700 -0.019 0.000 1.127 484 T CA 0.312 62.407 62.100 -0.007 0.000 1.107 484 T CB -0.063 68.794 68.868 -0.019 0.000 0.910 484 T HN 0.423 nan 8.240 nan 0.000 0.513 485 L N -0.034 121.182 121.223 -0.012 0.000 2.395 485 L HA 0.214 4.555 4.340 0.001 0.000 0.218 485 L C 2.437 179.279 176.870 -0.046 0.000 1.130 485 L CA 0.464 55.299 54.840 -0.007 0.000 0.826 485 L CB -0.497 41.581 42.059 0.032 0.000 0.941 485 L HN 0.264 nan 8.230 nan 0.000 0.451 486 I N 0.180 120.703 120.570 -0.079 0.000 2.264 486 I HA -0.324 3.847 4.170 0.001 0.000 0.248 486 I C 1.751 177.779 176.117 -0.148 0.000 1.111 486 I CA 1.351 62.541 61.300 -0.183 0.000 1.382 486 I CB -0.295 37.607 38.000 -0.163 0.000 1.060 486 I HN 0.330 nan 8.210 nan 0.000 0.418 487 D N -0.047 120.305 120.400 -0.081 0.000 2.348 487 D HA -0.053 4.588 4.640 0.001 0.000 0.216 487 D C 1.897 178.169 176.300 -0.047 0.000 0.970 487 D CA 0.850 54.814 54.000 -0.060 0.000 0.889 487 D CB 0.204 40.983 40.800 -0.036 0.000 0.912 487 D HN 0.239 nan 8.370 nan 0.000 0.524 488 S N -0.270 115.407 115.700 -0.038 0.000 2.523 488 S HA 0.030 4.500 4.470 0.001 0.000 0.217 488 S C 0.763 175.366 174.600 0.006 0.000 0.996 488 S CA -0.472 57.722 58.200 -0.010 0.000 0.921 488 S CB 0.676 63.883 63.200 0.011 0.000 0.829 488 S HN 0.311 nan 8.310 nan 0.000 0.495 489 C N 4.764 124.049 119.300 -0.024 0.000 2.624 489 C HA 0.281 4.742 4.460 0.001 0.000 0.397 489 C C -1.343 173.647 174.990 0.000 0.000 1.331 489 C CA -1.755 57.263 59.018 0.001 0.000 1.716 489 C CB 0.239 27.913 27.740 -0.109 0.000 2.452 489 C HN 0.296 nan 8.230 nan 0.000 0.586 490 P HA -0.058 nan 4.420 nan 0.000 0.220 490 P C 1.415 178.716 177.300 0.001 0.000 1.148 490 P CA 1.403 64.542 63.100 0.065 0.000 0.803 490 P CB 0.050 31.827 31.700 0.129 0.000 0.782 491 I N -1.411 119.110 120.570 -0.082 0.000 2.286 491 I HA -0.185 3.985 4.170 0.001 0.000 0.245 491 I C 2.126 178.147 176.117 -0.160 0.000 1.104 491 I CA 0.985 62.119 61.300 -0.276 0.000 1.397 491 I CB -0.498 37.212 38.000 -0.483 0.000 1.072 491 I HN -0.068 nan 8.210 nan 0.000 0.417 492 L N 1.022 122.151 121.223 -0.156 0.000 2.141 492 L HA -0.125 4.216 4.340 0.001 0.000 0.209 492 L C 2.122 178.936 176.870 -0.093 0.000 1.094 492 L CA 1.808 56.556 54.840 -0.153 0.000 0.763 492 L CB -0.547 41.309 42.059 -0.339 0.000 0.908 492 L HN 0.040 nan 8.230 nan 0.000 0.437 493 K N -0.971 119.384 120.400 -0.074 0.000 2.555 493 K HA -0.040 4.280 4.320 0.001 0.000 0.193 493 K C 1.663 178.255 176.600 -0.012 0.000 1.032 493 K CA 1.070 57.334 56.287 -0.038 0.000 1.004 493 K CB -0.215 32.269 32.500 -0.027 0.000 0.804 493 K HN 0.579 nan 8.250 nan 0.000 0.496 494 T N -1.011 113.539 114.554 -0.006 0.000 3.035 494 T HA 0.018 4.369 4.350 0.001 0.000 0.268 494 T C 0.892 175.608 174.700 0.026 0.000 1.109 494 T CA 0.288 62.403 62.100 0.024 0.000 1.119 494 T CB -0.252 68.647 68.868 0.051 0.000 0.900 494 T HN 0.014 nan 8.240 nan 0.000 0.503 495 I N 3.108 123.685 120.570 0.012 0.000 2.452 495 I HA 0.185 4.356 4.170 0.001 0.000 0.287 495 I C -1.371 174.751 176.117 0.009 0.000 1.079 495 I CA -2.380 58.929 61.300 0.016 0.000 1.387 495 I CB 1.665 39.670 38.000 0.008 0.000 1.404 495 I HN -0.004 nan 8.210 nan 0.000 0.522 496 P HA -0.106 nan 4.420 nan 0.000 0.215 496 P C 0.221 177.524 177.300 0.004 0.000 1.153 496 P CA 0.900 64.008 63.100 0.013 0.000 0.853 496 P CB 0.125 31.838 31.700 0.022 0.000 0.788 497 S N -1.476 114.223 115.700 -0.002 0.000 2.549 497 S HA 0.323 4.793 4.470 0.001 0.000 0.297 497 S C 1.111 175.707 174.600 -0.006 0.000 1.115 497 S CA -0.553 57.644 58.200 -0.004 0.000 1.059 497 S CB 2.144 65.341 63.200 -0.006 0.000 1.046 497 S HN -0.156 nan 8.310 nan 0.000 0.506 498 E N 1.635 121.833 120.200 -0.004 0.000 2.106 498 E HA -0.204 4.146 4.350 0.001 0.000 0.192 498 E C 2.109 178.709 176.600 0.000 0.000 0.984 498 E CA 2.051 58.448 56.400 -0.004 0.000 0.806 498 E CB -0.309 29.389 29.700 -0.003 0.000 0.750 498 E HN 0.875 nan 8.360 nan 0.000 0.458 499 Q N -0.362 119.439 119.800 0.000 0.000 2.124 499 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 499 Q C 2.016 178.019 176.000 0.005 0.000 0.977 499 Q CA 1.152 56.957 55.803 0.003 0.000 0.850 499 Q CB -0.291 28.446 28.738 -0.001 0.000 0.901 499 Q HN 0.243 nan 8.270 nan 0.000 0.429 500 Q N 0.938 120.736 119.800 -0.005 0.000 2.172 500 Q HA -0.011 4.329 4.340 0.001 0.000 0.200 500 Q C 2.068 178.081 176.000 0.023 0.000 0.964 500 Q CA 1.016 56.815 55.803 -0.007 0.000 0.855 500 Q CB -0.038 28.675 28.738 -0.043 0.000 0.918 500 Q HN 0.471 nan 8.270 nan 0.000 0.444 501 R N 0.330 120.839 120.500 0.014 0.000 2.091 501 R HA -0.079 4.262 4.340 0.001 0.000 0.238 501 R C 2.297 178.628 176.300 0.050 0.000 1.136 501 R CA 1.145 57.256 56.100 0.018 0.000 0.959 501 R CB -0.160 30.127 30.300 -0.021 0.000 0.856 501 R HN 0.150 nan 8.270 nan 0.000 0.437 502 R N 0.130 120.657 120.500 0.045 0.000 2.148 502 R HA -0.031 4.310 4.340 0.001 0.000 0.227 502 R C 2.063 178.430 176.300 0.112 0.000 1.103 502 R CA 1.027 57.168 56.100 0.068 0.000 0.983 502 R CB -0.179 30.148 30.300 0.045 0.000 0.874 502 R HN 0.201 nan 8.270 nan 0.000 0.451 503 A N 0.638 123.523 122.820 0.108 0.000 2.216 503 A HA -0.036 4.284 4.320 0.001 0.000 0.214 503 A C 1.652 179.418 177.584 0.303 0.000 1.160 503 A CA 0.839 52.958 52.037 0.137 0.000 0.725 503 A CB -0.145 18.898 19.000 0.072 0.000 0.784 503 A HN 0.201 nan 8.150 nan 0.000 0.472 504 L N -0.447 120.975 121.223 0.332 0.000 2.700 504 L HA 0.336 4.677 4.340 0.001 0.000 0.234 504 L C -0.376 176.690 176.870 0.325 0.000 1.156 504 L CA -0.090 55.018 54.840 0.446 0.000 0.946 504 L CB 0.088 42.402 42.059 0.426 0.000 1.216 504 L HN 0.238 nan 8.230 nan 0.000 0.493 505 I N 0.941 121.681 120.570 0.283 0.000 2.312 505 I HA 0.304 4.475 4.170 0.001 0.000 0.290 505 I C 0.650 176.859 176.117 0.153 0.000 1.008 505 I CA -0.366 61.037 61.300 0.172 0.000 1.226 505 I CB 1.478 39.570 38.000 0.153 0.000 1.371 505 I HN -0.020 nan 8.210 nan 0.000 0.468 506 A N 7.841 130.628 122.820 -0.056 0.000 2.450 506 A HA 0.518 4.839 4.320 0.001 0.000 0.255 506 A C -0.332 177.405 177.584 0.254 0.000 1.096 506 A CA -0.300 51.733 52.037 -0.006 0.000 0.778 506 A CB 0.234 18.973 19.000 -0.435 0.000 1.031 506 A HN 0.533 nan 8.150 nan 0.000 0.494 507 L N 1.926 123.329 121.223 0.299 0.000 2.307 507 L HA 0.354 4.694 4.340 0.001 0.000 0.282 507 L C 0.871 177.904 176.870 0.272 0.000 1.051 507 L CA -0.201 54.813 54.840 0.289 0.000 0.804 507 L CB 0.790 42.946 42.059 0.161 0.000 1.197 507 L HN 0.924 nan 8.230 nan 0.000 0.431 508 E N 1.840 122.136 120.200 0.159 0.000 2.465 508 E HA -0.104 4.246 4.350 0.001 0.000 0.260 508 E C -0.769 175.814 176.600 -0.029 0.000 0.980 508 E CA 0.199 56.519 56.400 -0.133 0.000 0.927 508 E CB 0.554 30.241 29.700 -0.021 0.000 0.934 508 E HN 0.455 nan 8.360 nan 0.000 0.459 509 D N 4.674 125.074 120.400 -0.000 0.000 2.456 509 D HA 0.111 4.751 4.640 0.001 0.000 0.287 509 D C 0.547 176.774 176.300 -0.122 0.000 1.186 509 D CA -0.279 53.733 54.000 0.020 0.000 0.916 509 D CB 0.417 41.313 40.800 0.160 0.000 1.029 509 D HN 0.473 nan 8.370 nan 0.000 0.498 510 K N -0.008 120.130 120.400 -0.437 0.000 2.103 510 K HA -0.101 4.220 4.320 0.001 0.000 0.207 510 K C 1.491 177.678 176.600 -0.687 0.000 1.048 510 K CA 1.074 56.709 56.287 -1.086 0.000 0.930 510 K CB 0.305 32.350 32.500 -0.758 0.000 0.716 510 K HN 0.081 nan 8.250 nan 0.000 0.444 511 S N 0.908 116.427 115.700 -0.302 0.000 2.481 511 S HA -0.002 4.469 4.470 0.001 0.000 0.231 511 S C 1.003 175.557 174.600 -0.077 0.000 0.996 511 S CA 0.629 58.731 58.200 -0.163 0.000 0.942 511 S CB -0.059 63.087 63.200 -0.090 0.000 0.768 511 S HN 0.336 nan 8.310 nan 0.000 0.520 512 N N 0.584 119.266 118.700 -0.030 0.000 2.270 512 N HA 0.190 4.931 4.740 0.001 0.000 0.198 512 N C -0.543 175.058 175.510 0.152 0.000 1.117 512 N CA 0.056 53.133 53.050 0.045 0.000 0.845 512 N CB 0.034 38.543 38.487 0.036 0.000 0.980 512 N HN 0.205 nan 8.380 nan 0.000 0.486 513 F N 1.203 121.105 119.950 -0.081 0.000 2.496 513 F HA 0.225 4.753 4.527 0.001 0.000 0.344 513 F C 1.214 176.978 175.800 -0.059 0.000 1.155 513 F CA -0.821 57.132 58.000 -0.080 0.000 1.302 513 F CB 0.352 39.310 39.000 -0.069 0.000 1.159 513 F HN -0.200 nan 8.300 nan 0.000 0.595 514 I N 3.225 123.865 120.570 0.117 0.000 2.328 514 I HA 0.134 4.304 4.170 0.001 0.000 0.287 514 I C 0.083 176.232 176.117 0.053 0.000 1.012 514 I CA -0.976 60.356 61.300 0.055 0.000 1.195 514 I CB 0.976 38.984 38.000 0.013 0.000 1.350 514 I HN 0.483 nan 8.210 nan 0.000 0.464 515 E N 6.786 127.020 120.200 0.057 0.000 2.568 515 E HA -0.076 4.274 4.350 0.001 0.000 0.262 515 E C 0.685 177.300 176.600 0.024 0.000 0.961 515 E CA 0.471 56.899 56.400 0.047 0.000 0.945 515 E CB 0.507 30.229 29.700 0.035 0.000 0.924 515 E HN 0.827 nan 8.360 nan 0.000 0.467 516 A N 2.332 125.164 122.820 0.020 0.000 2.799 516 A HA -0.274 4.047 4.320 0.001 0.000 0.287 516 A C 0.521 178.103 177.584 -0.003 0.000 1.484 516 A CA 1.753 53.794 52.037 0.007 0.000 0.813 516 A CB -1.655 17.349 19.000 0.008 0.000 1.009 516 A HN 0.816 nan 8.150 nan 0.000 0.545 517 D N -2.261 118.132 120.400 -0.012 0.000 2.714 517 D HA 0.314 4.954 4.640 0.001 0.000 0.136 517 D C 0.175 176.443 176.300 -0.053 0.000 1.483 517 D CA 1.182 55.169 54.000 -0.022 0.000 1.530 517 D CB 0.269 41.063 40.800 -0.011 0.000 1.795 517 D HN 0.540 nan 8.370 nan 0.000 0.226 518 S N -0.206 115.447 115.700 -0.078 0.000 2.564 518 S HA 0.630 5.100 4.470 0.001 0.000 0.274 518 S C -0.483 173.944 174.600 -0.288 0.000 1.124 518 S CA -0.747 57.367 58.200 -0.144 0.000 0.869 518 S CB 2.901 66.043 63.200 -0.097 0.000 1.105 518 S HN 0.132 nan 8.310 nan 0.000 0.472 519 R N -0.137 120.079 120.500 -0.474 0.000 2.541 519 R HA 0.754 5.095 4.340 0.001 0.000 0.254 519 R C -0.753 175.232 176.300 -0.524 0.000 1.130 519 R CA -0.567 54.892 56.100 -1.068 0.000 1.152 519 R CB 1.082 30.701 30.300 -1.135 0.000 1.222 519 R HN 0.632 nan 8.270 nan 0.000 0.579 520 C N 0.897 119.938 119.300 -0.433 0.000 2.782 520 C HA 0.578 5.038 4.460 0.001 0.000 0.328 520 C C -1.671 173.259 174.990 -0.100 0.000 1.145 520 C CA -0.641 58.324 59.018 -0.088 0.000 1.358 520 C CB 0.475 28.214 27.740 -0.003 0.000 1.841 520 C HN 0.728 nan 8.230 nan 0.000 0.477 521 Y N 2.742 123.107 120.300 0.108 0.000 2.446 521 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 521 Y C 0.175 176.174 175.900 0.165 0.000 0.984 521 Y CA -0.487 57.709 58.100 0.160 0.000 1.058 521 Y CB 1.291 39.849 38.460 0.163 0.000 1.220 521 Y HN 0.690 nan 8.280 nan 0.000 0.455 522 R N 2.704 123.373 120.500 0.281 0.000 2.393 522 R HA 0.589 4.929 4.340 0.001 0.000 0.310 522 R C -2.281 174.089 176.300 0.116 0.000 0.968 522 R CA -0.612 55.575 56.100 0.145 0.000 0.867 522 R CB 0.422 30.769 30.300 0.079 0.000 1.124 522 R HN 0.539 nan 8.270 nan 0.000 0.450 523 F N 3.903 123.733 119.950 -0.201 0.000 2.787 523 F HA 0.387 4.914 4.527 0.000 0.000 0.340 523 F C -1.543 174.161 175.800 -0.160 0.000 1.232 523 F CA -1.003 56.837 58.000 -0.267 0.000 1.051 523 F CB 1.413 40.037 39.000 -0.627 0.000 1.330 523 F HN 0.582 nan 8.300 nan 0.000 0.522 524 D N 5.942 125.904 120.400 -0.731 0.000 2.229 524 D HA 0.587 5.228 4.640 0.001 0.000 0.249 524 D C -0.352 175.473 176.300 -0.791 0.000 1.027 524 D CA 0.094 53.784 54.000 -0.517 0.000 0.923 524 D CB 2.342 43.015 40.800 -0.212 0.000 1.174 524 D HN 0.437 nan 8.370 nan 0.000 0.443 525 I N 0.421 120.736 120.570 -0.425 0.000 2.608 525 I HA 0.272 4.443 4.170 0.001 0.000 0.295 525 I C -0.302 175.742 176.117 -0.122 0.000 1.049 525 I CA -0.524 60.585 61.300 -0.320 0.000 1.063 525 I CB 2.275 40.126 38.000 -0.249 0.000 1.248 525 I HN 0.052 nan 8.210 nan 0.000 0.424 526 T N 6.283 120.798 114.554 -0.064 0.000 2.812 526 T HA 0.622 4.973 4.350 0.001 0.000 0.282 526 T C -0.272 174.430 174.700 0.003 0.000 0.990 526 T CA -0.520 61.560 62.100 -0.034 0.000 0.960 526 T CB 1.197 70.033 68.868 -0.053 0.000 0.948 526 T HN 0.244 nan 8.240 nan 0.000 0.438 527 L N 2.005 123.233 121.223 0.007 0.000 2.332 527 L HA 0.599 4.940 4.340 0.001 0.000 0.269 527 L C 0.751 177.628 176.870 0.011 0.000 1.016 527 L CA -1.416 53.435 54.840 0.018 0.000 0.809 527 L CB 1.140 43.213 42.059 0.024 0.000 1.280 527 L HN 0.439 nan 8.230 nan 0.000 0.447 528 R N 0.033 120.548 120.500 0.025 0.000 2.640 528 R HA 0.281 4.621 4.340 0.001 0.000 0.270 528 R C 0.097 176.532 176.300 0.225 0.000 1.024 528 R CA 0.063 56.211 56.100 0.079 0.000 1.085 528 R CB 0.256 30.611 30.300 0.093 0.000 0.963 528 R HN 0.789 nan 8.270 nan 0.000 0.426 529 G N 1.618 110.509 108.800 0.151 0.000 2.432 529 G HA2 0.409 4.370 3.960 0.001 0.000 0.331 529 G HA3 0.409 4.370 3.960 0.001 0.000 0.331 529 G C -0.652 174.411 174.900 0.273 0.000 1.170 529 G CA -0.797 44.442 45.100 0.231 0.000 0.943 529 G HN 0.423 nan 8.290 nan 0.000 0.483 530 R N 0.160 120.602 120.500 -0.096 0.000 2.500 530 R HA 0.402 4.743 4.340 0.001 0.000 0.275 530 R C 0.174 176.560 176.300 0.144 0.000 1.051 530 R CA -0.451 55.481 56.100 -0.281 0.000 1.088 530 R CB 1.313 31.250 30.300 -0.606 0.000 1.063 530 R HN 0.475 nan 8.270 nan 0.000 0.511 531 R N 0.674 121.255 120.500 0.136 0.000 2.598 531 R HA 0.461 4.802 4.340 0.001 0.000 0.279 531 R C -0.441 175.947 176.300 0.147 0.000 0.984 531 R CA -0.724 55.414 56.100 0.064 0.000 0.999 531 R CB 1.528 31.849 30.300 0.035 0.000 1.114 531 R HN 0.548 nan 8.270 nan 0.000 0.493 532 A N 1.242 124.043 122.820 -0.031 0.000 2.286 532 A HA 0.425 4.746 4.320 0.001 0.000 0.286 532 A C -0.282 177.095 177.584 -0.344 0.000 1.097 532 A CA -0.249 51.572 52.037 -0.359 0.000 0.821 532 A CB 0.864 19.507 19.000 -0.595 0.000 1.076 532 A HN 0.602 nan 8.150 nan 0.000 0.490 533 T N 0.893 115.126 114.554 -0.535 0.000 2.823 533 T HA 0.507 4.857 4.350 0.001 0.000 0.279 533 T C -0.532 173.740 174.700 -0.713 0.000 0.998 533 T CA 0.274 62.147 62.100 -0.380 0.000 0.994 533 T CB 0.544 69.284 68.868 -0.214 0.000 0.960 533 T HN 0.521 nan 8.240 nan 0.000 0.448 534 Y N 0.582 120.717 120.300 -0.276 0.000 2.432 534 Y HA 0.421 4.972 4.550 0.001 0.000 0.252 534 Y C 0.226 175.561 175.900 -0.941 0.000 1.097 534 Y CA -0.396 57.347 58.100 -0.595 0.000 1.250 534 Y CB 0.437 38.469 38.460 -0.713 0.000 1.245 534 Y HN 0.556 nan 8.280 nan 0.000 0.522 535 F N -0.233 119.757 119.950 0.066 0.000 3.114 535 F HA 0.386 4.913 4.527 0.001 0.000 0.195 535 F C 0.386 176.188 175.800 0.003 0.000 1.540 535 F CA -1.350 56.672 58.000 0.036 0.000 0.910 535 F CB -0.571 38.454 39.000 0.042 0.000 1.972 535 F HN -0.458 nan 8.300 nan 0.000 0.385 536 E N 1.009 121.337 120.200 0.213 0.000 2.452 536 E HA 0.078 4.429 4.350 0.001 0.000 0.261 536 E C -0.830 175.806 176.600 0.059 0.000 0.987 536 E CA 0.132 56.592 56.400 0.100 0.000 0.926 536 E CB -0.102 29.652 29.700 0.091 0.000 0.934 536 E HN 0.273 nan 8.360 nan 0.000 0.452 537 N N 2.425 121.139 118.700 0.023 0.000 2.546 537 N HA 0.127 4.867 4.740 0.001 0.000 0.238 537 N C -0.835 174.689 175.510 0.023 0.000 0.984 537 N CA -0.241 52.814 53.050 0.008 0.000 0.935 537 N CB 0.724 39.199 38.487 -0.021 0.000 1.122 537 N HN 0.255 nan 8.380 nan 0.000 0.510 538 D N 2.701 123.121 120.400 0.035 0.000 2.350 538 D HA -0.015 4.625 4.640 0.001 0.000 0.213 538 D C 1.632 177.956 176.300 0.040 0.000 1.031 538 D CA 0.005 54.027 54.000 0.038 0.000 0.861 538 D CB 0.284 41.110 40.800 0.043 0.000 0.926 538 D HN 0.410 nan 8.370 nan 0.000 0.520 539 L N 0.341 121.591 121.223 0.044 0.000 2.051 539 L HA -0.141 4.200 4.340 0.001 0.000 0.214 539 L C 0.986 177.883 176.870 0.045 0.000 1.076 539 L CA 1.597 56.468 54.840 0.052 0.000 0.758 539 L CB -0.371 41.723 42.059 0.059 0.000 0.890 539 L HN -0.077 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.576 114.554 0.036 0.000 3.816 540 T HA 0.000 4.351 4.350 0.001 0.000 0.228 540 T CA 0.000 62.118 62.100 0.030 0.000 1.349 540 T CB 0.000 68.884 68.868 0.027 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658