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 3d0h_1_E DATA FIRST_RESID 324 DATA SEQUENCE PFGEVFNATK FPSVYAWERK KISNCVADYS VLYNSTFFST FKcYGVSATK DATA SEQUENCE LNXXXXXXVY ADSFVVKGDD VRQIAPGQTG VIADYNYKLP DDFMGcVLAW DATA SEQUENCE NTRNIDATST GNYNYKYRYL RHGKLRPFER DISNVPFSPD GKPcTPPALN DATA SEQUENCE cYWPLKDYGF YTTSGIGYQP YRVVVLSFE 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 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P C 0.000 177.253 177.300 -0.079 0.000 1.155 324 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 324 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 325 F N 0.876 120.874 119.950 0.080 0.000 2.262 325 F HA 0.176 4.703 4.527 0.000 0.000 0.292 325 F C 2.350 178.330 175.800 0.300 0.000 1.081 325 F CA 0.770 58.889 58.000 0.200 0.000 1.355 325 F CB -0.105 39.051 39.000 0.260 0.000 1.069 325 F HN 0.130 nan 8.300 nan 0.000 0.506 326 G N -0.433 108.593 108.800 0.376 0.000 2.843 326 G HA2 -0.189 3.771 3.960 0.000 0.000 0.205 326 G HA3 -0.189 3.771 3.960 0.000 0.000 0.205 326 G C 1.021 176.058 174.900 0.229 0.000 1.160 326 G CA 0.294 45.557 45.100 0.273 0.000 0.819 326 G HN 0.352 nan 8.290 nan 0.000 0.516 327 E N -0.322 120.006 120.200 0.213 0.000 2.548 327 E HA 0.239 4.589 4.350 0.000 0.000 0.206 327 E C 1.017 177.691 176.600 0.123 0.000 1.005 327 E CA -0.158 56.325 56.400 0.138 0.000 0.951 327 E CB 0.491 30.236 29.700 0.075 0.000 1.035 327 E HN 0.285 nan 8.360 nan 0.000 0.470 328 V N -0.159 119.863 119.914 0.180 0.000 3.430 328 V HA 0.151 4.271 4.120 0.000 0.000 0.211 328 V C 0.575 176.786 176.094 0.194 0.000 1.173 328 V CA -0.020 62.289 62.300 0.015 0.000 1.310 328 V CB -0.257 31.449 31.823 -0.194 0.000 1.361 328 V HN 0.204 nan 8.190 nan 0.000 0.512 329 F N 2.507 122.620 119.950 0.271 0.000 2.512 329 F HA 0.485 5.012 4.527 0.000 0.000 0.350 329 F C 0.978 176.923 175.800 0.242 0.000 1.212 329 F CA -0.130 58.104 58.000 0.391 0.000 1.099 329 F CB -0.349 38.754 39.000 0.172 0.000 1.238 329 F HN 0.249 nan 8.300 nan 0.000 0.600 330 N N 0.626 119.660 118.700 0.556 0.000 2.526 330 N HA -0.120 4.620 4.740 0.000 0.000 0.137 330 N C -0.039 175.673 175.510 0.337 0.000 1.642 330 N CA 0.532 53.794 53.050 0.352 0.000 3.167 330 N CB -0.522 38.096 38.487 0.218 0.000 1.470 330 N HN 0.632 nan 8.380 nan 0.000 1.101 331 A N 0.889 123.940 122.820 0.385 0.000 2.511 331 A HA 0.335 4.655 4.320 0.000 0.000 0.242 331 A C 1.694 179.487 177.584 0.349 0.000 1.069 331 A CA 1.304 53.509 52.037 0.280 0.000 0.763 331 A CB 0.272 19.363 19.000 0.152 0.000 1.001 331 A HN 0.262 nan 8.150 nan 0.000 0.498 332 T N 1.337 116.029 114.554 0.230 0.000 2.665 332 T HA -0.162 4.188 4.350 0.000 0.000 0.268 332 T C 0.843 175.692 174.700 0.247 0.000 1.035 332 T CA 2.174 64.397 62.100 0.204 0.000 1.151 332 T CB -0.509 68.438 68.868 0.131 0.000 0.862 332 T HN 0.815 nan 8.240 nan 0.000 0.438 333 K N -0.747 119.811 120.400 0.264 0.000 2.306 333 K HA 0.711 5.031 4.320 0.000 0.000 0.236 333 K C -1.243 175.653 176.600 0.494 0.000 1.013 333 K CA -0.950 55.521 56.287 0.307 0.000 0.857 333 K CB 0.533 33.136 32.500 0.173 0.000 1.214 333 K HN 0.143 nan 8.250 nan 0.000 0.449 334 F N 0.031 120.086 119.950 0.176 0.000 2.613 334 F HA 0.535 5.062 4.527 0.000 0.000 0.314 334 F C -2.256 173.692 175.800 0.247 0.000 1.075 334 F CA -2.114 55.997 58.000 0.185 0.000 0.945 334 F CB 1.875 40.971 39.000 0.159 0.000 1.310 334 F HN 0.505 nan 8.300 nan 0.000 0.467 335 P HA 0.255 nan 4.420 nan 0.000 0.276 335 P C -0.958 176.617 177.300 0.458 0.000 1.261 335 P CA -0.360 62.901 63.100 0.268 0.000 0.800 335 P CB 0.809 32.599 31.700 0.150 0.000 1.066 336 S N -0.385 115.532 115.700 0.362 0.000 2.565 336 S HA 0.118 4.588 4.470 0.000 0.000 0.274 336 S C 1.786 176.621 174.600 0.392 0.000 1.309 336 S CA -0.706 57.789 58.200 0.491 0.000 1.043 336 S CB 0.629 64.138 63.200 0.515 0.000 0.939 336 S HN 0.348 nan 8.310 nan 0.000 0.504 337 V N 1.748 121.912 119.914 0.418 0.000 2.370 337 V HA -0.288 3.832 4.120 0.000 0.000 0.252 337 V C 1.835 178.134 176.094 0.341 0.000 1.068 337 V CA 2.152 64.567 62.300 0.192 0.000 1.061 337 V CB -1.821 29.993 31.823 -0.015 0.000 0.656 337 V HN 1.022 nan 8.190 nan 0.000 0.455 338 Y N 1.704 122.161 120.300 0.261 0.000 2.352 338 Y HA 0.374 4.924 4.550 0.000 0.000 0.292 338 Y C 1.642 177.666 175.900 0.207 0.000 1.136 338 Y CA 0.876 59.113 58.100 0.229 0.000 1.227 338 Y CB -0.373 38.165 38.460 0.130 0.000 0.991 338 Y HN 0.246 nan 8.280 nan 0.000 0.545 339 A N 1.495 124.016 122.820 -0.500 0.000 2.959 339 A HA 0.247 4.567 4.320 0.000 0.000 0.280 339 A C -0.321 177.115 177.584 -0.245 0.000 0.953 339 A CA -0.716 50.981 52.037 -0.567 0.000 1.047 339 A CB -1.115 17.343 19.000 -0.903 0.000 1.147 339 A HN 0.483 nan 8.150 nan 0.000 0.489 340 W N 0.093 121.391 121.300 -0.002 0.000 2.364 340 W HA 0.360 5.020 4.660 0.000 0.000 0.343 340 W C -0.786 175.761 176.519 0.045 0.000 1.237 340 W CA -0.093 57.331 57.345 0.131 0.000 1.319 340 W CB 0.033 29.681 29.460 0.312 0.000 1.179 340 W HN 0.286 nan 8.180 nan 0.000 0.578 341 E N 1.894 122.191 120.200 0.162 0.000 2.174 341 E HA 0.262 4.612 4.350 0.000 0.000 0.282 341 E C -0.264 176.392 176.600 0.093 0.000 0.992 341 E CA -0.800 55.585 56.400 -0.025 0.000 0.803 341 E CB 1.057 30.703 29.700 -0.089 0.000 1.090 341 E HN 0.376 nan 8.360 nan 0.000 0.396 342 R N 2.928 123.424 120.500 -0.007 0.000 2.221 342 R HA 0.272 4.612 4.340 0.000 0.000 0.327 342 R C -0.528 175.743 176.300 -0.049 0.000 1.033 342 R CA -0.495 55.627 56.100 0.037 0.000 0.887 342 R CB 0.514 30.792 30.300 -0.037 0.000 1.057 342 R HN 0.262 nan 8.270 nan 0.000 0.455 343 K N 3.807 124.200 120.400 -0.011 0.000 2.185 343 K HA 0.176 4.496 4.320 0.000 0.000 0.269 343 K C -0.923 175.744 176.600 0.111 0.000 0.987 343 K CA -0.683 55.611 56.287 0.012 0.000 0.865 343 K CB 1.169 33.668 32.500 -0.002 0.000 1.090 343 K HN 0.458 nan 8.250 nan 0.000 0.450 344 K N 5.241 125.714 120.400 0.121 0.000 2.234 344 K HA 0.277 4.597 4.320 0.000 0.000 0.282 344 K C -1.009 175.686 176.600 0.158 0.000 1.039 344 K CA -0.400 56.041 56.287 0.256 0.000 0.928 344 K CB 0.574 33.205 32.500 0.217 0.000 1.039 344 K HN 0.554 nan 8.250 nan 0.000 0.470 345 I N 3.982 124.645 120.570 0.153 0.000 2.476 345 I HA 0.122 4.292 4.170 0.000 0.000 0.281 345 I C -0.802 175.329 176.117 0.024 0.000 1.040 345 I CA -0.428 60.907 61.300 0.059 0.000 1.094 345 I CB 1.858 39.893 38.000 0.058 0.000 1.219 345 I HN 0.608 nan 8.210 nan 0.000 0.450 346 S N 3.797 119.500 115.700 0.005 0.000 2.568 346 S HA 0.554 5.024 4.470 0.000 0.000 0.293 346 S C 0.230 174.820 174.600 -0.017 0.000 1.089 346 S CA -0.734 57.465 58.200 -0.002 0.000 0.945 346 S CB 1.929 65.134 63.200 0.009 0.000 1.077 346 S HN 0.688 nan 8.310 nan 0.000 0.485 347 N N -1.711 116.981 118.700 -0.013 0.000 2.828 347 N HA -0.170 4.570 4.740 0.000 0.000 0.248 347 N C 0.124 175.608 175.510 -0.043 0.000 1.044 347 N CA 1.077 54.115 53.050 -0.020 0.000 0.851 347 N CB -2.133 36.344 38.487 -0.016 0.000 1.136 347 N HN 0.849 nan 8.380 nan 0.000 0.572 348 C N 0.654 119.913 119.300 -0.067 0.000 2.500 348 C HA 0.638 5.098 4.460 0.000 0.000 0.367 348 C C 0.633 175.562 174.990 -0.102 0.000 1.283 348 C CA -0.284 58.660 59.018 -0.123 0.000 2.456 348 C CB 1.108 28.712 27.740 -0.226 0.000 2.457 348 C HN 0.138 nan 8.230 nan 0.000 0.632 349 V N 4.206 124.044 119.914 -0.125 0.000 2.482 349 V HA 0.753 4.873 4.120 0.000 0.000 0.295 349 V C 0.287 176.288 176.094 -0.156 0.000 1.026 349 V CA 0.154 62.391 62.300 -0.104 0.000 0.856 349 V CB 0.958 32.745 31.823 -0.059 0.000 1.001 349 V HN 1.299 nan 8.190 nan 0.000 0.424 350 A N 3.189 125.888 122.820 -0.201 0.000 2.485 350 A HA 0.822 5.142 4.320 0.000 0.000 0.292 350 A C 0.251 177.650 177.584 -0.309 0.000 1.147 350 A CA -0.247 51.656 52.037 -0.223 0.000 0.750 350 A CB 1.656 20.536 19.000 -0.200 0.000 1.331 350 A HN 0.759 nan 8.150 nan 0.000 0.419 351 D N -1.647 118.616 120.400 -0.228 0.000 2.366 351 D HA 0.021 4.661 4.640 0.000 0.000 0.205 351 D C 0.274 176.511 176.300 -0.104 0.000 1.022 351 D CA 0.794 54.717 54.000 -0.128 0.000 0.868 351 D CB -0.467 40.314 40.800 -0.033 0.000 0.953 351 D HN 0.584 nan 8.370 nan 0.000 0.514 352 Y N 0.128 120.393 120.300 -0.058 0.000 4.776 352 Y HA -0.348 4.202 4.550 0.000 0.000 0.268 352 Y C 1.961 177.603 175.900 -0.431 0.000 0.987 352 Y CA 0.977 58.920 58.100 -0.261 0.000 1.944 352 Y CB -2.375 35.852 38.460 -0.388 0.000 1.281 352 Y HN 0.031 nan 8.280 nan 0.000 0.480 353 S N -0.243 115.372 115.700 -0.141 0.000 2.419 353 S HA -0.118 4.352 4.470 0.000 0.000 0.233 353 S C 1.936 176.521 174.600 -0.025 0.000 1.016 353 S CA 1.124 59.316 58.200 -0.014 0.000 0.974 353 S CB -0.332 62.920 63.200 0.088 0.000 0.786 353 S HN 0.412 nan 8.310 nan 0.000 0.492 354 V N 1.589 121.455 119.914 -0.080 0.000 2.720 354 V HA -0.096 4.024 4.120 0.000 0.000 0.256 354 V C 1.749 177.711 176.094 -0.220 0.000 1.082 354 V CA 1.374 63.602 62.300 -0.120 0.000 1.101 354 V CB -0.742 31.015 31.823 -0.109 0.000 0.693 354 V HN 0.471 nan 8.190 nan 0.000 0.479 355 L N -2.833 118.250 121.223 -0.234 0.000 2.500 355 L HA 0.105 4.445 4.340 0.000 0.000 0.219 355 L C 2.301 179.167 176.870 -0.007 0.000 1.057 355 L CA 0.566 55.199 54.840 -0.345 0.000 0.854 355 L CB -0.482 41.339 42.059 -0.397 0.000 1.078 355 L HN 0.195 nan 8.230 nan 0.000 0.480 356 Y N 1.266 121.598 120.300 0.053 0.000 2.151 356 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 356 Y C 0.853 176.753 175.900 -0.001 0.000 1.166 356 Y CA 0.497 58.621 58.100 0.041 0.000 1.163 356 Y CB 0.014 38.479 38.460 0.009 0.000 0.974 356 Y HN 0.281 nan 8.280 nan 0.000 0.511 357 N N 1.026 119.809 118.700 0.139 0.000 2.767 357 N HA 0.127 4.867 4.740 0.000 0.000 0.238 357 N C -1.178 174.334 175.510 0.004 0.000 1.083 357 N CA 0.196 53.280 53.050 0.058 0.000 0.964 357 N CB 1.304 39.816 38.487 0.041 0.000 1.252 357 N HN -0.051 nan 8.380 nan 0.000 0.512 358 S N 0.151 115.865 115.700 0.022 0.000 2.614 358 S HA 0.175 4.645 4.470 0.000 0.000 0.259 358 S C 0.658 175.353 174.600 0.157 0.000 1.118 358 S CA -0.637 57.582 58.200 0.032 0.000 1.065 358 S CB 1.197 64.238 63.200 -0.265 0.000 1.121 358 S HN 0.395 nan 8.310 nan 0.000 0.458 359 T N 0.952 115.617 114.554 0.186 0.000 3.060 359 T HA 0.105 4.455 4.350 0.000 0.000 0.249 359 T C 0.774 175.639 174.700 0.276 0.000 1.079 359 T CA 0.029 62.249 62.100 0.200 0.000 1.013 359 T CB -0.233 68.718 68.868 0.139 0.000 0.975 359 T HN 0.554 nan 8.240 nan 0.000 0.518 360 F N 2.164 122.211 119.950 0.162 0.000 2.707 360 F HA 0.419 4.946 4.527 0.000 0.000 0.299 360 F C -0.752 175.167 175.800 0.198 0.000 1.259 360 F CA -1.468 56.616 58.000 0.140 0.000 1.437 360 F CB -0.727 38.313 39.000 0.066 0.000 1.071 360 F HN -0.011 nan 8.300 nan 0.000 0.518 361 F N -0.362 119.564 119.950 -0.039 0.000 2.745 361 F HA 0.174 4.701 4.527 0.000 0.000 0.343 361 F C 1.208 177.039 175.800 0.052 0.000 1.196 361 F CA -0.771 57.207 58.000 -0.037 0.000 1.021 361 F CB 0.908 39.886 39.000 -0.037 0.000 1.297 361 F HN -0.075 nan 8.300 nan 0.000 0.486 362 S N 0.693 116.459 115.700 0.110 0.000 2.345 362 S HA -0.009 4.461 4.470 0.000 0.000 0.220 362 S C 0.778 175.476 174.600 0.163 0.000 1.031 362 S CA 1.052 59.336 58.200 0.140 0.000 0.996 362 S CB -0.294 63.015 63.200 0.183 0.000 0.882 362 S HN 0.466 nan 8.310 nan 0.000 0.445 363 T N 1.212 115.876 114.554 0.183 0.000 2.932 363 T HA 0.670 5.020 4.350 0.000 0.000 0.289 363 T C -1.146 173.773 174.700 0.365 0.000 1.039 363 T CA -0.425 61.800 62.100 0.209 0.000 1.024 363 T CB 1.554 70.497 68.868 0.123 0.000 1.090 363 T HN 0.234 nan 8.240 nan 0.000 0.496 364 F N 1.665 121.692 119.950 0.128 0.000 2.654 364 F HA 0.297 4.824 4.527 0.000 0.000 0.410 364 F C -0.815 174.986 175.800 0.002 0.000 1.329 364 F CA -0.918 57.145 58.000 0.106 0.000 1.077 364 F CB -0.023 39.043 39.000 0.109 0.000 2.204 364 F HN 0.359 nan 8.300 nan 0.000 0.479 365 K N 1.663 122.160 120.400 0.162 0.000 2.276 365 K HA 0.451 4.771 4.320 0.000 0.000 0.285 365 K C -0.538 175.824 176.600 -0.396 0.000 1.062 365 K CA -0.187 56.039 56.287 -0.102 0.000 0.918 365 K CB 1.159 33.628 32.500 -0.052 0.000 1.055 365 K HN 0.256 nan 8.250 nan 0.000 0.477 366 c N 4.418 122.858 118.600 -0.266 0.000 2.184 366 c HA 0.242 4.812 4.570 0.000 0.000 0.328 366 c C 0.212 174.243 174.090 -0.099 0.000 1.081 366 c CA -0.844 55.376 56.329 -0.181 0.000 1.533 366 c CB -1.397 41.085 42.510 -0.046 0.000 1.905 366 c HN 0.796 nan 8.230 nan 0.000 0.439 367 Y N 1.376 121.760 120.300 0.141 0.000 3.127 367 Y HA 0.297 4.847 4.550 0.000 0.000 0.387 367 Y C 1.456 177.428 175.900 0.120 0.000 1.029 367 Y CA -0.089 58.079 58.100 0.113 0.000 1.905 367 Y CB -0.196 38.333 38.460 0.116 0.000 2.007 367 Y HN 0.845 nan 8.280 nan 0.000 0.435 368 G N -0.966 107.943 108.800 0.182 0.000 2.704 368 G HA2 0.374 4.334 3.960 0.000 0.000 0.151 368 G HA3 0.374 4.334 3.960 0.000 0.000 0.151 368 G C 0.095 175.018 174.900 0.037 0.000 1.372 368 G CA 0.579 45.754 45.100 0.125 0.000 0.765 368 G HN 0.183 nan 8.290 nan 0.000 0.680 369 V N -3.212 116.696 119.914 -0.011 0.000 5.434 369 V HA 0.832 4.952 4.120 0.000 0.000 0.314 369 V C -0.068 175.983 176.094 -0.072 0.000 1.666 369 V CA 0.450 62.718 62.300 -0.052 0.000 0.768 369 V CB 1.001 32.772 31.823 -0.088 0.000 1.288 369 V HN 1.025 nan 8.190 nan 0.000 0.436 370 S N 0.016 115.667 115.700 -0.080 0.000 3.040 370 S HA 0.735 5.205 4.470 0.000 0.000 0.135 370 S C -0.621 174.005 174.600 0.044 0.000 0.857 370 S CA 0.563 58.750 58.200 -0.022 0.000 0.850 370 S CB -0.513 62.654 63.200 -0.056 0.000 1.514 370 S HN 1.980 nan 8.310 nan 0.000 0.622 371 A N 0.883 123.680 122.820 -0.038 0.000 2.486 371 A HA 0.993 5.313 4.320 0.000 0.000 0.277 371 A C -0.393 177.144 177.584 -0.078 0.000 1.282 371 A CA -0.684 51.352 52.037 -0.002 0.000 0.784 371 A CB 1.376 20.346 19.000 -0.049 0.000 1.350 371 A HN 0.467 nan 8.150 nan 0.000 0.454 372 T N 0.316 114.875 114.554 0.009 0.000 2.893 372 T HA 0.576 4.926 4.350 0.000 0.000 0.291 372 T C 0.176 174.916 174.700 0.066 0.000 1.028 372 T CA -0.188 61.960 62.100 0.080 0.000 0.995 372 T CB 1.622 70.620 68.868 0.217 0.000 1.051 372 T HN 0.809 nan 8.240 nan 0.000 0.470 373 K N 0.635 121.110 120.400 0.125 0.000 2.608 373 K HA 0.302 4.622 4.320 0.000 0.000 0.209 373 K C -0.405 176.263 176.600 0.115 0.000 1.369 373 K CA -0.414 55.923 56.287 0.083 0.000 1.029 373 K CB -0.135 32.381 32.500 0.027 0.000 1.139 373 K HN 0.339 nan 8.250 nan 0.000 0.623 374 L N 2.239 123.576 121.223 0.191 0.000 3.762 374 L HA -0.269 4.071 4.340 0.000 0.000 0.460 374 L C 0.107 177.024 176.870 0.078 0.000 1.255 374 L CA 0.634 55.538 54.840 0.108 0.000 0.783 374 L CB -2.447 39.643 42.059 0.051 0.000 1.600 374 L HN 0.532 nan 8.230 nan 0.000 0.862 383 Y N 2.206 122.462 120.300 -0.073 0.000 2.364 383 Y HA 0.778 5.328 4.550 0.000 0.000 0.340 383 Y C 0.372 176.214 175.900 -0.097 0.000 0.975 383 Y CA -0.981 57.073 58.100 -0.077 0.000 1.089 383 Y CB 2.400 40.778 38.460 -0.137 0.000 1.192 383 Y HN 0.783 nan 8.280 nan 0.000 0.454 384 A N 3.740 126.638 122.820 0.130 0.000 2.360 384 A HA 0.381 4.701 4.320 0.000 0.000 0.309 384 A C -1.398 176.161 177.584 -0.042 0.000 1.311 384 A CA -0.834 51.188 52.037 -0.025 0.000 0.805 384 A CB 0.246 19.208 19.000 -0.064 0.000 1.144 384 A HN 0.677 nan 8.150 nan 0.000 0.486 385 D N 2.020 122.390 120.400 -0.049 0.000 2.232 385 D HA 0.427 5.067 4.640 0.000 0.000 0.242 385 D C -0.211 175.919 176.300 -0.285 0.000 1.093 385 D CA 0.290 54.295 54.000 0.008 0.000 0.845 385 D CB 1.806 42.671 40.800 0.108 0.000 1.124 385 D HN 0.309 nan 8.370 nan 0.000 0.467 386 S N 1.364 116.932 115.700 -0.220 0.000 2.549 386 S HA 0.825 5.295 4.470 0.000 0.000 0.297 386 S C -0.452 174.060 174.600 -0.148 0.000 1.115 386 S CA -0.645 57.335 58.200 -0.366 0.000 1.059 386 S CB 0.855 63.704 63.200 -0.585 0.000 1.046 386 S HN 0.463 nan 8.310 nan 0.000 0.506 387 F N -1.297 118.779 119.950 0.209 0.000 3.032 387 F HA 0.572 5.099 4.527 0.000 0.000 0.331 387 F C -1.957 173.955 175.800 0.186 0.000 1.125 387 F CA -1.336 56.810 58.000 0.244 0.000 0.873 387 F CB 0.180 39.266 39.000 0.144 0.000 1.374 387 F HN 0.275 nan 8.300 nan 0.000 0.452 388 V N 2.255 122.462 119.914 0.488 0.000 2.555 388 V HA 0.837 4.957 4.120 0.000 0.000 0.302 388 V C -0.483 175.719 176.094 0.180 0.000 1.038 388 V CA -0.286 62.062 62.300 0.079 0.000 0.887 388 V CB 1.624 33.149 31.823 -0.496 0.000 0.991 388 V HN 1.148 nan 8.190 nan 0.000 0.434 389 V N 1.799 121.718 119.914 0.008 0.000 3.141 389 V HA 0.671 4.791 4.120 0.000 0.000 0.312 389 V C -0.275 175.624 176.094 -0.325 0.000 1.157 389 V CA -1.185 61.078 62.300 -0.062 0.000 1.041 389 V CB 1.910 33.759 31.823 0.043 0.000 1.071 389 V HN 0.791 nan 8.190 nan 0.000 0.441 390 K N 0.515 120.650 120.400 -0.441 0.000 2.258 390 K HA 0.314 4.634 4.320 0.000 0.000 0.264 390 K C 1.373 177.827 176.600 -0.243 0.000 1.007 390 K CA 0.586 56.703 56.287 -0.283 0.000 0.941 390 K CB 1.103 33.468 32.500 -0.225 0.000 0.966 390 K HN 1.042 nan 8.250 nan 0.000 0.480 391 G N 2.758 111.429 108.800 -0.215 0.000 2.586 391 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 391 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 391 G C 0.734 175.404 174.900 -0.384 0.000 1.216 391 G CA 0.957 45.804 45.100 -0.422 0.000 0.786 391 G HN 0.814 nan 8.290 nan 0.000 0.583 392 D N 0.770 120.996 120.400 -0.290 0.000 2.392 392 D HA 0.006 4.646 4.640 0.000 0.000 0.228 392 D C 1.250 177.440 176.300 -0.182 0.000 1.003 392 D CA 0.502 54.364 54.000 -0.229 0.000 0.917 392 D CB 0.069 40.729 40.800 -0.234 0.000 0.890 392 D HN 0.229 nan 8.370 nan 0.000 0.532 393 D N -0.854 119.437 120.400 -0.182 0.000 2.355 393 D HA -0.013 4.627 4.640 0.000 0.000 0.206 393 D C 2.260 178.508 176.300 -0.087 0.000 1.010 393 D CA 0.061 53.995 54.000 -0.110 0.000 0.875 393 D CB 0.323 41.085 40.800 -0.063 0.000 0.966 393 D HN 0.018 nan 8.370 nan 0.000 0.512 394 V N 2.459 122.284 119.914 -0.149 0.000 2.380 394 V HA -0.312 3.808 4.120 0.000 0.000 0.251 394 V C 2.378 178.450 176.094 -0.037 0.000 1.063 394 V CA 2.068 64.305 62.300 -0.105 0.000 1.055 394 V CB -0.696 30.982 31.823 -0.241 0.000 0.657 394 V HN 0.304 nan 8.190 nan 0.000 0.455 395 R N 0.702 121.163 120.500 -0.066 0.000 2.261 395 R HA -0.222 4.118 4.340 0.000 0.000 0.236 395 R C 1.825 178.128 176.300 0.006 0.000 1.141 395 R CA 1.758 57.843 56.100 -0.025 0.000 1.001 395 R CB -0.525 29.746 30.300 -0.048 0.000 0.866 395 R HN 0.538 nan 8.270 nan 0.000 0.468 396 Q N 0.337 120.140 119.800 0.006 0.000 2.392 396 Q HA 0.187 4.527 4.340 0.000 0.000 0.203 396 Q C -0.064 175.976 176.000 0.066 0.000 0.917 396 Q CA -0.093 55.718 55.803 0.013 0.000 0.939 396 Q CB 0.660 29.390 28.738 -0.014 0.000 1.063 396 Q HN 0.297 nan 8.270 nan 0.000 0.516 397 I N 1.699 122.347 120.570 0.131 0.000 2.204 397 I HA 0.341 4.511 4.170 0.000 0.000 0.291 397 I C -0.094 176.185 176.117 0.270 0.000 1.153 397 I CA 0.006 61.450 61.300 0.240 0.000 1.546 397 I CB -1.052 37.138 38.000 0.317 0.000 1.490 397 I HN -0.063 nan 8.210 nan 0.000 0.697 398 A N 7.283 130.209 122.820 0.177 0.000 2.597 398 A HA 0.727 5.047 4.320 0.000 0.000 0.292 398 A C -2.912 174.636 177.584 -0.059 0.000 1.057 398 A CA -0.926 51.186 52.037 0.126 0.000 0.674 398 A CB 1.522 20.567 19.000 0.075 0.000 1.278 398 A HN 0.178 nan 8.150 nan 0.000 0.416 399 P HA 0.301 nan 4.420 nan 0.000 0.268 399 P C 1.042 178.256 177.300 -0.142 0.000 1.205 399 P CA 1.869 64.871 63.100 -0.164 0.000 0.771 399 P CB 0.763 32.349 31.700 -0.191 0.000 0.858 400 G N 0.933 109.666 108.800 -0.112 0.000 2.189 400 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 400 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 400 G C 0.325 175.176 174.900 -0.081 0.000 0.975 400 G CA -0.071 44.975 45.100 -0.090 0.000 0.644 400 G HN 0.576 nan 8.290 nan 0.000 0.537 401 Q N 0.818 120.568 119.800 -0.082 0.000 2.349 401 Q HA 0.268 4.608 4.340 0.000 0.000 0.287 401 Q C 1.928 177.884 176.000 -0.073 0.000 1.044 401 Q CA 0.884 56.647 55.803 -0.068 0.000 0.918 401 Q CB 0.303 29.010 28.738 -0.051 0.000 1.242 401 Q HN 0.461 nan 8.270 nan 0.000 0.405 402 T N 0.668 115.182 114.554 -0.067 0.000 2.380 402 T HA -0.057 4.293 4.350 0.000 0.000 0.239 402 T C 0.888 175.528 174.700 -0.100 0.000 1.367 402 T CA 1.338 63.394 62.100 -0.073 0.000 1.235 402 T CB -0.345 68.486 68.868 -0.063 0.000 0.864 402 T HN 0.807 nan 8.240 nan 0.000 0.396 403 G N -2.226 106.507 108.800 -0.112 0.000 2.340 403 G HA2 0.445 4.405 3.960 0.000 0.000 0.299 403 G HA3 0.445 4.405 3.960 0.000 0.000 0.299 403 G C -0.024 174.773 174.900 -0.171 0.000 1.291 403 G CA -0.004 44.994 45.100 -0.171 0.000 0.841 403 G HN 0.733 nan 8.290 nan 0.000 0.500 404 V N -0.638 119.108 119.914 -0.280 0.000 0.575 404 V HA -0.294 3.826 4.120 0.000 0.000 0.092 404 V C 2.192 178.256 176.094 -0.050 0.000 1.919 404 V CA 2.135 64.329 62.300 -0.177 0.000 3.435 404 V CB -1.783 30.016 31.823 -0.040 0.000 0.726 404 V HN 0.797 nan 8.190 nan 0.000 0.753 405 I N 0.369 120.923 120.570 -0.028 0.000 2.400 405 I HA 0.022 4.192 4.170 0.000 0.000 0.248 405 I C 2.483 178.594 176.117 -0.010 0.000 1.109 405 I CA 2.303 63.611 61.300 0.012 0.000 1.425 405 I CB -1.046 36.952 38.000 -0.004 0.000 1.094 405 I HN 0.605 nan 8.210 nan 0.000 0.425 406 A N -0.230 122.559 122.820 -0.052 0.000 2.072 406 A HA -0.100 4.220 4.320 0.000 0.000 0.216 406 A C 1.880 179.405 177.584 -0.097 0.000 1.156 406 A CA 0.990 52.989 52.037 -0.064 0.000 0.701 406 A CB -0.282 18.677 19.000 -0.068 0.000 0.816 406 A HN 0.271 nan 8.150 nan 0.000 0.458 407 D N -1.475 118.821 120.400 -0.173 0.000 2.137 407 D HA -0.020 4.620 4.640 0.000 0.000 0.202 407 D C 0.922 177.165 176.300 -0.094 0.000 0.970 407 D CA 1.271 55.100 54.000 -0.284 0.000 0.837 407 D CB -0.109 40.290 40.800 -0.669 0.000 0.981 407 D HN 0.699 nan 8.370 nan 0.000 0.475 408 Y N -1.014 119.309 120.300 0.039 0.000 2.527 408 Y HA 0.201 4.751 4.550 0.000 0.000 0.247 408 Y C 1.048 177.011 175.900 0.104 0.000 1.138 408 Y CA -0.567 57.566 58.100 0.056 0.000 1.228 408 Y CB 0.644 39.123 38.460 0.032 0.000 1.252 408 Y HN -0.127 nan 8.280 nan 0.000 0.531 409 N N -0.762 118.084 118.700 0.244 0.000 2.782 409 N HA 0.035 4.775 4.740 0.000 0.000 0.244 409 N C -1.134 174.532 175.510 0.259 0.000 1.029 409 N CA 0.331 53.539 53.050 0.264 0.000 0.999 409 N CB 0.515 39.132 38.487 0.216 0.000 1.634 409 N HN 0.071 nan 8.380 nan 0.000 0.478 410 Y N 0.715 120.948 120.300 -0.111 0.000 2.307 410 Y HA 0.481 5.031 4.550 0.000 0.000 0.323 410 Y C -1.523 174.258 175.900 -0.199 0.000 1.100 410 Y CA -1.183 56.737 58.100 -0.301 0.000 1.140 410 Y CB 1.123 39.188 38.460 -0.658 0.000 1.159 410 Y HN -0.258 nan 8.280 nan 0.000 0.436 411 K N 6.248 126.364 120.400 -0.473 0.000 2.389 411 K HA 0.427 4.747 4.320 0.000 0.000 0.261 411 K C -1.578 174.636 176.600 -0.643 0.000 1.014 411 K CA -0.522 55.525 56.287 -0.400 0.000 0.920 411 K CB 0.402 32.756 32.500 -0.243 0.000 1.149 411 K HN 0.649 nan 8.250 nan 0.000 0.444 412 L N 6.022 126.925 121.223 -0.532 0.000 2.483 412 L HA 0.318 4.658 4.340 0.000 0.000 0.275 412 L C -1.955 174.588 176.870 -0.545 0.000 1.220 412 L CA -1.390 53.124 54.840 -0.542 0.000 0.833 412 L CB -0.023 41.948 42.059 -0.147 0.000 1.102 412 L HN 0.670 nan 8.230 nan 0.000 0.490 413 P HA 0.103 nan 4.420 nan 0.000 0.276 413 P C -0.178 177.032 177.300 -0.149 0.000 1.244 413 P CA -0.406 62.401 63.100 -0.488 0.000 0.801 413 P CB 0.808 32.148 31.700 -0.600 0.000 1.006 414 D N 0.850 121.208 120.400 -0.070 0.000 2.108 414 D HA -0.206 4.434 4.640 0.000 0.000 0.190 414 D C 1.133 177.531 176.300 0.164 0.000 0.995 414 D CA 2.022 56.059 54.000 0.062 0.000 0.834 414 D CB -0.143 40.718 40.800 0.102 0.000 0.967 414 D HN 0.529 nan 8.370 nan 0.000 0.446 415 D N -1.208 119.433 120.400 0.401 0.000 2.805 415 D HA -0.034 4.606 4.640 0.000 0.000 0.271 415 D C -0.071 176.395 176.300 0.275 0.000 1.166 415 D CA -0.294 53.824 54.000 0.198 0.000 1.004 415 D CB 0.034 40.815 40.800 -0.033 0.000 1.136 415 D HN -0.106 nan 8.370 nan 0.000 0.444 416 F N 1.456 121.446 119.950 0.068 0.000 2.216 416 F HA 0.023 4.550 4.527 -0.000 0.000 0.442 416 F C 0.696 176.599 175.800 0.173 0.000 0.870 416 F CA 0.654 58.730 58.000 0.127 0.000 1.084 416 F CB -0.655 38.425 39.000 0.132 0.000 0.839 416 F HN 0.079 nan 8.300 nan 0.000 0.524 417 M N 0.751 120.581 119.600 0.383 0.000 3.196 417 M HA 0.486 4.966 4.480 0.000 0.000 0.279 417 M C 0.414 176.952 176.300 0.396 0.000 1.173 417 M CA 0.038 55.570 55.300 0.387 0.000 0.820 417 M CB 1.461 34.306 32.600 0.408 0.000 1.621 417 M HN 0.564 nan 8.290 nan 0.000 0.521 418 G N 0.092 109.111 108.800 0.364 0.000 2.861 418 G HA2 0.508 4.468 3.960 0.000 0.000 0.160 418 G HA3 0.508 4.468 3.960 0.000 0.000 0.160 418 G C -1.099 173.974 174.900 0.287 0.000 1.570 418 G CA 0.122 45.498 45.100 0.461 0.000 0.925 418 G HN 0.705 nan 8.290 nan 0.000 0.754 419 c N 0.127 118.834 118.600 0.178 0.000 2.880 419 c HA 0.749 5.319 4.570 0.000 0.000 0.320 419 c C -0.638 173.501 174.090 0.081 0.000 1.176 419 c CA -0.594 55.805 56.329 0.117 0.000 1.390 419 c CB 1.264 43.937 42.510 0.272 0.000 1.846 419 c HN 0.386 nan 8.230 nan 0.000 0.478 420 V N 3.573 123.510 119.914 0.038 0.000 2.444 420 V HA 0.648 4.768 4.120 0.000 0.000 0.294 420 V C -0.873 175.299 176.094 0.131 0.000 1.022 420 V CA -0.277 62.075 62.300 0.086 0.000 0.850 420 V CB 1.394 33.279 31.823 0.104 0.000 0.992 420 V HN 0.643 nan 8.190 nan 0.000 0.426 421 L N 4.496 125.795 121.223 0.127 0.000 2.386 421 L HA 0.959 5.299 4.340 0.000 0.000 0.271 421 L C 0.089 177.077 176.870 0.198 0.000 0.993 421 L CA -0.095 54.856 54.840 0.185 0.000 0.819 421 L CB 1.955 44.147 42.059 0.221 0.000 1.294 421 L HN 0.773 nan 8.230 nan 0.000 0.414 422 A N 1.786 124.714 122.820 0.179 0.000 2.530 422 A HA 1.033 5.353 4.320 0.000 0.000 0.288 422 A C -2.135 175.524 177.584 0.123 0.000 1.172 422 A CA -0.463 51.662 52.037 0.147 0.000 0.733 422 A CB 2.072 21.113 19.000 0.068 0.000 1.320 422 A HN 0.760 nan 8.150 nan 0.000 0.419 423 W N 0.927 122.054 121.300 -0.287 0.000 3.901 423 W HA 0.338 4.998 4.660 -0.000 0.000 0.274 423 W C -1.395 174.741 176.519 -0.639 0.000 1.278 423 W CA -1.430 55.600 57.345 -0.526 0.000 1.235 423 W CB 0.041 28.908 29.460 -0.989 0.000 1.261 423 W HN 0.766 nan 8.180 nan 0.000 0.546 424 N N 1.761 120.026 118.700 -0.725 0.000 2.492 424 N HA 0.170 4.910 4.740 0.000 0.000 0.260 424 N C 0.541 175.528 175.510 -0.871 0.000 1.215 424 N CA 1.365 53.638 53.050 -1.296 0.000 0.923 424 N CB 1.255 39.236 38.487 -0.844 0.000 1.092 424 N HN 0.521 nan 8.380 nan 0.000 0.448 425 T N 0.182 114.191 114.554 -0.908 0.000 3.460 425 T HA 0.164 4.514 4.350 0.000 0.000 0.304 425 T C 1.371 175.793 174.700 -0.464 0.000 0.991 425 T CA -0.571 61.142 62.100 -0.645 0.000 0.975 425 T CB 0.081 68.442 68.868 -0.845 0.000 1.196 425 T HN 0.578 nan 8.240 nan 0.000 0.490 426 R N 2.746 122.991 120.500 -0.425 0.000 2.140 426 R HA -0.254 4.086 4.340 0.000 0.000 0.250 426 R C 1.966 178.168 176.300 -0.164 0.000 1.150 426 R CA 2.686 58.617 56.100 -0.281 0.000 0.966 426 R CB -0.417 29.759 30.300 -0.206 0.000 0.869 426 R HN 0.664 nan 8.270 nan 0.000 0.445 427 N N 0.465 119.092 118.700 -0.121 0.000 2.216 427 N HA -0.159 4.581 4.740 0.000 0.000 0.183 427 N C 1.862 177.343 175.510 -0.048 0.000 1.017 427 N CA 1.273 54.289 53.050 -0.056 0.000 0.861 427 N CB -0.468 38.007 38.487 -0.019 0.000 0.986 427 N HN 0.232 nan 8.380 nan 0.000 0.428 428 I N 1.488 122.010 120.570 -0.080 0.000 2.206 428 I HA -0.109 4.061 4.170 0.000 0.000 0.239 428 I C 0.663 176.748 176.117 -0.054 0.000 1.078 428 I CA 1.368 62.632 61.300 -0.060 0.000 1.367 428 I CB -0.546 37.403 38.000 -0.085 0.000 1.078 428 I HN 0.065 nan 8.210 nan 0.000 0.413 429 D N 0.377 120.696 120.400 -0.134 0.000 2.369 429 D HA 0.270 4.910 4.640 0.000 0.000 0.211 429 D C 0.413 176.719 176.300 0.009 0.000 1.077 429 D CA 0.212 54.187 54.000 -0.042 0.000 0.842 429 D CB 0.913 41.571 40.800 -0.236 0.000 0.947 429 D HN 0.142 nan 8.370 nan 0.000 0.509 430 A N 0.399 123.187 122.820 -0.054 0.000 2.380 430 A HA 0.715 5.035 4.320 0.000 0.000 0.315 430 A C -0.127 177.458 177.584 0.003 0.000 1.101 430 A CA -0.530 51.508 52.037 0.000 0.000 0.771 430 A CB 1.487 20.462 19.000 -0.041 0.000 1.287 430 A HN 0.015 nan 8.150 nan 0.000 0.436 431 T N -1.674 112.881 114.554 0.002 0.000 2.893 431 T HA 0.479 4.829 4.350 0.000 0.000 0.293 431 T C 0.977 175.704 174.700 0.045 0.000 1.027 431 T CA 0.107 62.215 62.100 0.014 0.000 0.988 431 T CB 1.285 70.161 68.868 0.012 0.000 1.043 431 T HN 1.332 nan 8.240 nan 0.000 0.461 432 S N 1.192 116.936 115.700 0.074 0.000 2.423 432 S HA -0.202 4.268 4.470 0.000 0.000 0.238 432 S C 1.870 176.583 174.600 0.189 0.000 1.028 432 S CA 1.782 60.056 58.200 0.123 0.000 1.000 432 S CB -1.046 62.203 63.200 0.083 0.000 0.797 432 S HN 0.883 nan 8.310 nan 0.000 0.487 433 T N 0.647 115.279 114.554 0.131 0.000 3.054 433 T HA 0.425 4.775 4.350 0.000 0.000 0.259 433 T C 0.726 175.505 174.700 0.132 0.000 1.092 433 T CA 1.007 63.199 62.100 0.153 0.000 1.121 433 T CB -0.717 68.206 68.868 0.092 0.000 0.912 433 T HN 1.274 nan 8.240 nan 0.000 0.489 434 G N 1.374 110.085 108.800 -0.148 0.000 3.400 434 G HA2 0.005 3.965 3.960 0.000 0.000 0.679 434 G HA3 0.005 3.965 3.960 0.000 0.000 0.679 434 G C -1.073 173.658 174.900 -0.282 0.000 1.239 434 G CA -0.636 44.046 45.100 -0.696 0.000 1.049 434 G HN 0.510 nan 8.290 nan 0.000 0.539 435 N N 0.816 119.303 118.700 -0.354 0.000 2.446 435 N HA 0.653 5.393 4.740 0.000 0.000 0.265 435 N C -0.223 175.172 175.510 -0.193 0.000 0.975 435 N CA -0.832 52.155 53.050 -0.106 0.000 0.928 435 N CB 0.746 39.254 38.487 0.035 0.000 1.160 435 N HN 0.450 nan 8.380 nan 0.000 0.495 436 Y N 1.969 122.247 120.300 -0.038 0.000 2.720 436 Y HA 0.353 4.903 4.550 0.000 0.000 0.268 436 Y C 1.041 176.945 175.900 0.007 0.000 1.142 436 Y CA -0.507 57.582 58.100 -0.019 0.000 1.193 436 Y CB 0.274 38.711 38.460 -0.038 0.000 1.176 436 Y HN 0.562 nan 8.280 nan 0.000 0.542 437 N N -0.232 118.525 118.700 0.094 0.000 2.300 437 N HA -0.115 4.625 4.740 0.000 0.000 0.179 437 N C -0.296 175.171 175.510 -0.071 0.000 1.016 437 N CA 0.795 53.815 53.050 -0.050 0.000 0.876 437 N CB -0.117 38.251 38.487 -0.199 0.000 0.979 437 N HN 0.292 nan 8.380 nan 0.000 0.432 438 Y N 1.809 122.235 120.300 0.210 0.000 2.402 438 Y HA 0.103 4.653 4.550 0.000 0.000 0.333 438 Y C 1.050 177.133 175.900 0.305 0.000 1.076 438 Y CA 0.007 58.298 58.100 0.318 0.000 1.299 438 Y CB 0.669 39.407 38.460 0.464 0.000 1.197 438 Y HN -0.283 nan 8.280 nan 0.000 0.517 439 K N 3.610 124.274 120.400 0.440 0.000 2.245 439 K HA 0.600 4.920 4.320 0.000 0.000 0.234 439 K C -1.313 175.487 176.600 0.334 0.000 1.021 439 K CA -1.055 55.373 56.287 0.235 0.000 0.898 439 K CB 2.375 34.924 32.500 0.081 0.000 1.163 439 K HN 0.768 nan 8.250 nan 0.000 0.459 440 Y N -2.697 117.544 120.300 -0.098 0.000 2.583 440 Y HA 0.340 4.890 4.550 0.000 0.000 0.330 440 Y C -1.196 174.640 175.900 -0.107 0.000 1.185 440 Y CA -1.219 56.846 58.100 -0.059 0.000 1.107 440 Y CB 1.034 39.358 38.460 -0.226 0.000 1.344 440 Y HN 0.506 nan 8.280 nan 0.000 0.463 441 R N 2.991 123.474 120.500 -0.027 0.000 2.221 441 R HA 0.277 4.617 4.340 0.000 0.000 0.327 441 R C -0.629 175.696 176.300 0.040 0.000 1.033 441 R CA -0.429 55.577 56.100 -0.157 0.000 0.887 441 R CB 0.484 30.742 30.300 -0.070 0.000 1.057 441 R HN 0.953 nan 8.270 nan 0.000 0.455 442 Y N 3.447 123.667 120.300 -0.132 0.000 2.507 442 Y HA 0.363 4.913 4.550 0.000 0.000 0.263 442 Y C -0.617 175.243 175.900 -0.068 0.000 1.093 442 Y CA -0.381 57.729 58.100 0.018 0.000 1.285 442 Y CB 0.404 38.833 38.460 -0.052 0.000 1.115 442 Y HN 0.266 nan 8.280 nan 0.000 0.533 443 L N 1.966 122.862 121.223 -0.545 0.000 2.342 443 L HA 0.686 5.026 4.340 0.000 0.000 0.271 443 L C -0.243 175.887 176.870 -1.233 0.000 1.008 443 L CA -0.946 53.324 54.840 -0.950 0.000 0.818 443 L CB 2.303 43.480 42.059 -1.471 0.000 1.296 443 L HN 0.136 nan 8.230 nan 0.000 0.427 444 R N -0.234 119.491 120.500 -1.293 0.000 2.780 444 R HA 0.324 4.664 4.340 0.000 0.000 0.280 444 R C -1.643 174.477 176.300 -0.301 0.000 1.016 444 R CA -0.837 54.776 56.100 -0.812 0.000 0.854 444 R CB 1.386 31.035 30.300 -1.085 0.000 1.293 444 R HN 0.548 nan 8.270 nan 0.000 0.483 445 H N 0.331 119.440 119.070 0.067 0.000 2.572 445 H HA 0.385 4.941 4.556 0.000 0.000 0.248 445 H C 0.021 175.405 175.328 0.094 0.000 1.397 445 H CA 0.478 56.595 56.048 0.115 0.000 1.319 445 H CB 0.947 30.756 29.762 0.078 0.000 1.452 445 H HN 0.908 nan 8.280 nan 0.000 0.535 446 G N 2.176 111.132 108.800 0.260 0.000 2.712 446 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 446 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 446 G C -0.551 174.503 174.900 0.257 0.000 1.181 446 G CA -1.065 44.166 45.100 0.218 0.000 0.762 446 G HN 0.404 nan 8.290 nan 0.000 0.641 447 K N 0.373 120.904 120.400 0.218 0.000 2.230 447 K HA 0.491 4.811 4.320 0.000 0.000 0.253 447 K C 0.915 177.601 176.600 0.142 0.000 1.008 447 K CA -0.309 56.094 56.287 0.194 0.000 0.910 447 K CB 0.681 33.221 32.500 0.067 0.000 0.994 447 K HN 0.427 nan 8.250 nan 0.000 0.495 448 L N 2.160 123.461 121.223 0.130 0.000 2.395 448 L HA 0.247 4.588 4.340 0.000 0.000 0.269 448 L C 0.713 177.593 176.870 0.016 0.000 1.133 448 L CA -0.517 54.378 54.840 0.092 0.000 0.812 448 L CB 0.644 42.775 42.059 0.120 0.000 1.125 448 L HN 0.443 nan 8.230 nan 0.000 0.452 449 R N 2.105 122.610 120.500 0.010 0.000 2.582 449 R HA 0.238 4.578 4.340 0.000 0.000 0.271 449 R C -2.292 173.939 176.300 -0.116 0.000 1.078 449 R CA -1.839 54.231 56.100 -0.049 0.000 1.127 449 R CB -0.162 30.125 30.300 -0.021 0.000 1.038 449 R HN 0.292 nan 8.270 nan 0.000 0.500 450 P HA -0.148 nan 4.420 nan 0.000 0.257 450 P C -0.488 176.608 177.300 -0.340 0.000 1.162 450 P CA 1.083 63.888 63.100 -0.491 0.000 0.762 450 P CB -0.128 31.204 31.700 -0.614 0.000 0.753 451 F N -1.248 118.571 119.950 -0.218 0.000 2.794 451 F HA -0.252 4.275 4.527 0.000 0.000 0.335 451 F C 1.098 177.040 175.800 0.236 0.000 0.653 451 F CA 0.125 58.083 58.000 -0.069 0.000 1.266 451 F CB -1.335 37.673 39.000 0.014 0.000 1.666 451 F HN 0.317 nan 8.300 nan 0.000 0.314 452 E N 1.171 121.543 120.200 0.286 0.000 2.410 452 E HA 0.450 4.800 4.350 0.000 0.000 0.255 452 E C 0.280 177.161 176.600 0.469 0.000 1.194 452 E CA -0.298 56.275 56.400 0.290 0.000 0.955 452 E CB 0.789 30.585 29.700 0.160 0.000 0.988 452 E HN 0.259 nan 8.360 nan 0.000 0.461 453 R N 0.927 121.605 120.500 0.297 0.000 2.725 453 R HA 0.276 4.616 4.340 0.000 0.000 0.277 453 R C -1.881 174.509 176.300 0.149 0.000 0.987 453 R CA -0.563 55.680 56.100 0.238 0.000 0.901 453 R CB 1.495 31.745 30.300 -0.082 0.000 1.207 453 R HN 0.413 nan 8.270 nan 0.000 0.463 454 D N 4.227 124.730 120.400 0.171 0.000 2.575 454 D HA 0.227 4.868 4.640 0.000 0.000 0.250 454 D C 0.084 176.497 176.300 0.189 0.000 1.279 454 D CA -0.360 53.726 54.000 0.143 0.000 0.925 454 D CB 1.327 42.211 40.800 0.140 0.000 1.261 454 D HN 0.423 nan 8.370 nan 0.000 0.567 455 I N 1.562 122.213 120.570 0.135 0.000 3.956 455 I HA 0.031 4.201 4.170 0.000 0.000 0.333 455 I C 1.309 177.530 176.117 0.174 0.000 1.302 455 I CA -0.121 61.300 61.300 0.201 0.000 1.122 455 I CB -1.202 36.840 38.000 0.069 0.000 1.013 455 I HN 0.267 nan 8.210 nan 0.000 0.405 456 S N 2.624 118.389 115.700 0.109 0.000 2.558 456 S HA -0.075 4.395 4.470 0.000 0.000 0.287 456 S C 0.394 175.029 174.600 0.058 0.000 1.321 456 S CA 0.331 58.573 58.200 0.070 0.000 1.048 456 S CB 0.235 63.464 63.200 0.049 0.000 0.844 456 S HN 0.503 nan 8.310 nan 0.000 0.512 457 N N 2.528 121.266 118.700 0.064 0.000 2.697 457 N HA 0.360 5.100 4.740 0.000 0.000 0.253 457 N C -1.849 173.767 175.510 0.176 0.000 1.604 457 N CA -0.364 52.737 53.050 0.085 0.000 0.772 457 N CB 0.905 39.427 38.487 0.059 0.000 1.267 457 N HN 0.401 nan 8.380 nan 0.000 0.510 458 V N 2.184 122.158 119.914 0.100 0.000 2.448 458 V HA 0.569 4.689 4.120 0.000 0.000 0.295 458 V C -2.003 174.027 176.094 -0.107 0.000 1.025 458 V CA -1.864 60.457 62.300 0.035 0.000 0.859 458 V CB 1.648 33.475 31.823 0.007 0.000 0.988 458 V HN 0.364 nan 8.190 nan 0.000 0.431 459 P HA -0.022 nan 4.420 nan 0.000 0.263 459 P C -0.911 176.243 177.300 -0.244 0.000 1.175 459 P CA 0.438 63.176 63.100 -0.602 0.000 0.761 459 P CB 0.117 31.319 31.700 -0.830 0.000 0.794 460 F N 2.897 122.659 119.950 -0.313 0.000 2.436 460 F HA 0.521 5.048 4.527 -0.000 0.000 0.340 460 F C -0.014 175.723 175.800 -0.105 0.000 1.113 460 F CA -0.315 57.571 58.000 -0.190 0.000 1.022 460 F CB 1.254 40.130 39.000 -0.207 0.000 1.128 460 F HN 0.166 nan 8.300 nan 0.000 0.466 461 S N 7.108 122.415 115.700 -0.655 0.000 2.532 461 S HA 0.455 4.925 4.470 0.000 0.000 0.299 461 S C -1.960 172.274 174.600 -0.610 0.000 1.105 461 S CA -1.797 56.153 58.200 -0.416 0.000 1.018 461 S CB 1.664 64.718 63.200 -0.242 0.000 1.021 461 S HN 0.524 nan 8.310 nan 0.000 0.483 462 P HA -0.037 nan 4.420 nan 0.000 0.229 462 P C -0.428 176.896 177.300 0.039 0.000 1.150 462 P CA 1.033 64.199 63.100 0.109 0.000 0.765 462 P CB -0.526 31.326 31.700 0.253 0.000 0.783 463 D N -2.090 118.252 120.400 -0.097 0.000 2.772 463 D HA 0.420 5.060 4.640 0.000 0.000 0.326 463 D C 0.951 177.131 176.300 -0.201 0.000 1.207 463 D CA -0.554 53.361 54.000 -0.141 0.000 0.777 463 D CB 0.156 40.908 40.800 -0.080 0.000 1.169 463 D HN 0.053 nan 8.370 nan 0.000 0.506 464 G N 1.530 110.145 108.800 -0.308 0.000 2.627 464 G HA2 -0.371 3.589 3.960 0.000 0.000 0.312 464 G HA3 -0.371 3.589 3.960 0.000 0.000 0.312 464 G C -0.134 174.666 174.900 -0.167 0.000 1.299 464 G CA 0.259 45.217 45.100 -0.236 0.000 0.989 464 G HN 0.774 nan 8.290 nan 0.000 0.547 465 K N -0.990 119.332 120.400 -0.131 0.000 7.330 465 K HA -0.125 4.195 4.320 0.000 0.000 0.618 465 K C -2.261 174.269 176.600 -0.118 0.000 2.584 465 K CA 0.467 56.687 56.287 -0.112 0.000 1.988 465 K CB -0.716 31.718 32.500 -0.109 0.000 2.207 465 K HN 0.732 nan 8.250 nan 0.000 0.233 466 P HA 0.139 nan 4.420 nan 0.000 0.271 466 P C -0.521 176.700 177.300 -0.131 0.000 1.233 466 P CA -0.451 62.587 63.100 -0.104 0.000 0.789 466 P CB 0.709 32.362 31.700 -0.078 0.000 0.951 467 c N 0.096 118.602 118.600 -0.155 0.000 2.609 467 c HA 0.538 5.108 4.570 0.000 0.000 0.313 467 c C -0.393 173.579 174.090 -0.197 0.000 1.175 467 c CA 0.017 56.227 56.329 -0.199 0.000 1.434 467 c CB 1.410 43.757 42.510 -0.273 0.000 2.005 467 c HN 0.613 nan 8.230 nan 0.000 0.471 468 T N 4.788 119.239 114.554 -0.172 0.000 3.209 468 T HA 0.272 4.622 4.350 0.000 0.000 0.366 468 T C -2.681 171.947 174.700 -0.120 0.000 1.293 468 T CA -0.514 61.508 62.100 -0.132 0.000 1.417 468 T CB 0.591 69.416 68.868 -0.072 0.000 1.013 468 T HN 0.548 nan 8.240 nan 0.000 0.572 469 P HA 0.147 nan 4.420 nan 0.000 0.266 469 P C -1.711 175.591 177.300 0.004 0.000 1.193 469 P CA -0.848 62.196 63.100 -0.095 0.000 0.770 469 P CB 0.287 31.923 31.700 -0.107 0.000 0.836 470 P HA -0.148 nan 4.420 nan 0.000 0.217 470 P C 0.431 177.699 177.300 -0.052 0.000 1.148 470 P CA 1.281 64.378 63.100 -0.004 0.000 0.834 470 P CB -0.458 31.243 31.700 0.002 0.000 0.783 471 A N -0.431 122.346 122.820 -0.073 0.000 2.630 471 A HA -0.101 4.219 4.320 0.000 0.000 0.231 471 A C 0.299 177.794 177.584 -0.147 0.000 1.023 471 A CA 0.501 52.477 52.037 -0.101 0.000 0.773 471 A CB -0.703 18.229 19.000 -0.113 0.000 0.923 471 A HN 0.166 nan 8.150 nan 0.000 0.497 472 L N 2.265 123.409 121.223 -0.131 0.000 2.418 472 L HA 0.224 4.564 4.340 0.000 0.000 0.265 472 L C 1.258 177.994 176.870 -0.224 0.000 1.143 472 L CA -0.150 54.596 54.840 -0.156 0.000 0.809 472 L CB 0.295 42.304 42.059 -0.084 0.000 1.124 472 L HN 0.957 nan 8.230 nan 0.000 0.456 473 N N -0.493 118.009 118.700 -0.330 0.000 2.828 473 N HA -0.183 4.557 4.740 0.000 0.000 0.248 473 N C -0.558 174.623 175.510 -0.549 0.000 1.044 473 N CA 0.613 53.438 53.050 -0.376 0.000 0.851 473 N CB -1.073 37.351 38.487 -0.105 0.000 1.136 473 N HN 0.498 nan 8.380 nan 0.000 0.572 474 c N 1.432 119.643 118.600 -0.647 0.000 2.303 474 c HA 0.616 5.186 4.570 0.000 0.000 0.326 474 c C 0.152 173.816 174.090 -0.709 0.000 1.285 474 c CA -0.497 55.510 56.329 -0.536 0.000 1.675 474 c CB -0.386 41.892 42.510 -0.387 0.000 2.289 474 c HN 0.197 nan 8.230 nan 0.000 0.512 475 Y N -0.416 119.830 120.300 -0.090 0.000 2.536 475 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 475 Y C -0.357 175.383 175.900 -0.266 0.000 1.000 475 Y CA -1.044 57.000 58.100 -0.093 0.000 1.051 475 Y CB 0.703 39.205 38.460 0.069 0.000 1.259 475 Y HN 0.689 nan 8.280 nan 0.000 0.468 476 W N 4.484 125.818 121.300 0.058 0.000 2.304 476 W HA 0.272 4.932 4.660 0.000 0.000 0.313 476 W C -1.487 174.850 176.519 -0.304 0.000 1.323 476 W CA -1.357 55.933 57.345 -0.093 0.000 1.223 476 W CB 0.541 29.944 29.460 -0.094 0.000 1.237 476 W HN 0.402 nan 8.180 nan 0.000 0.535 477 P HA -0.108 nan 4.420 nan 0.000 0.221 477 P C 0.117 177.008 177.300 -0.682 0.000 1.150 477 P CA 1.217 63.972 63.100 -0.575 0.000 0.800 477 P CB 0.571 32.041 31.700 -0.384 0.000 0.787 478 L N -0.051 120.924 121.223 -0.414 0.000 2.292 478 L HA 0.363 4.703 4.340 0.000 0.000 0.284 478 L C 0.570 177.194 176.870 -0.410 0.000 1.065 478 L CA -0.582 53.971 54.840 -0.479 0.000 0.806 478 L CB 0.855 42.617 42.059 -0.494 0.000 1.175 478 L HN -0.162 nan 8.230 nan 0.000 0.431 479 K N 1.583 121.645 120.400 -0.562 0.000 2.400 479 K HA 0.424 4.744 4.320 0.000 0.000 0.246 479 K C -1.232 175.128 176.600 -0.400 0.000 0.995 479 K CA -0.614 55.427 56.287 -0.410 0.000 0.840 479 K CB 1.653 33.999 32.500 -0.256 0.000 1.293 479 K HN 0.284 nan 8.250 nan 0.000 0.445 480 D N 1.304 121.667 120.400 -0.061 0.000 2.225 480 D HA 0.174 4.814 4.640 0.000 0.000 0.249 480 D C 0.329 176.804 176.300 0.291 0.000 1.052 480 D CA -0.003 54.087 54.000 0.150 0.000 0.909 480 D CB 0.664 41.630 40.800 0.275 0.000 1.186 480 D HN 0.521 nan 8.370 nan 0.000 0.431 481 Y N 1.118 121.503 120.300 0.142 0.000 2.176 481 Y HA 0.066 4.616 4.550 0.000 0.000 0.291 481 Y C 1.549 177.169 175.900 -0.466 0.000 1.122 481 Y CA 0.773 58.744 58.100 -0.215 0.000 1.128 481 Y CB 0.325 38.323 38.460 -0.771 0.000 1.005 481 Y HN 0.655 nan 8.280 nan 0.000 0.509 482 G N 0.733 109.140 108.800 -0.656 0.000 2.531 482 G HA2 -0.296 3.664 3.960 0.000 0.000 0.283 482 G HA3 -0.296 3.664 3.960 0.000 0.000 0.283 482 G C -0.661 173.885 174.900 -0.591 0.000 1.068 482 G CA -0.382 43.979 45.100 -1.232 0.000 1.273 482 G HN 0.355 nan 8.290 nan 0.000 0.532 483 F N 1.607 121.314 119.950 -0.404 0.000 2.425 483 F HA 0.413 4.940 4.527 0.000 0.000 0.354 483 F C 0.800 176.455 175.800 -0.242 0.000 1.162 483 F CA -1.182 56.697 58.000 -0.203 0.000 1.250 483 F CB 0.411 39.314 39.000 -0.162 0.000 1.579 483 F HN 0.307 nan 8.300 nan 0.000 0.589 484 Y N 0.534 120.874 120.300 0.066 0.000 2.346 484 Y HA 0.035 4.585 4.550 0.000 0.000 0.330 484 Y C 1.695 177.620 175.900 0.042 0.000 1.178 484 Y CA -0.024 58.101 58.100 0.042 0.000 1.331 484 Y CB 0.993 39.469 38.460 0.027 0.000 1.253 484 Y HN 0.332 nan 8.280 nan 0.000 0.529 485 T N -0.080 114.572 114.554 0.164 0.000 3.035 485 T HA -0.110 4.240 4.350 0.000 0.000 0.268 485 T C 1.698 176.440 174.700 0.070 0.000 1.109 485 T CA 1.721 63.867 62.100 0.077 0.000 1.119 485 T CB -0.247 68.646 68.868 0.042 0.000 0.900 485 T HN 0.908 nan 8.240 nan 0.000 0.503 486 T N -0.314 114.298 114.554 0.096 0.000 3.100 486 T HA 0.163 4.513 4.350 0.000 0.000 0.253 486 T C 1.262 175.983 174.700 0.035 0.000 1.118 486 T CA 0.372 62.502 62.100 0.050 0.000 1.058 486 T CB -0.311 68.578 68.868 0.034 0.000 0.953 486 T HN 0.403 nan 8.240 nan 0.000 0.515 487 S N 0.866 116.607 115.700 0.068 0.000 2.612 487 S HA 0.487 4.957 4.470 0.000 0.000 0.253 487 S C 0.898 175.535 174.600 0.061 0.000 1.346 487 S CA -0.377 57.854 58.200 0.051 0.000 0.976 487 S CB -0.121 63.164 63.200 0.142 0.000 0.949 487 S HN 0.607 nan 8.310 nan 0.000 0.584 488 G N -0.497 108.350 108.800 0.078 0.000 2.539 488 G HA2 0.414 4.374 3.960 0.000 0.000 0.258 488 G HA3 0.414 4.374 3.960 0.000 0.000 0.258 488 G C 0.963 175.971 174.900 0.179 0.000 1.202 488 G CA -0.820 44.355 45.100 0.125 0.000 0.851 488 G HN 0.642 nan 8.290 nan 0.000 0.556 489 I N 1.729 122.375 120.570 0.126 0.000 2.194 489 I HA -0.145 4.025 4.170 0.000 0.000 0.246 489 I C 2.692 178.886 176.117 0.127 0.000 1.093 489 I CA 1.780 63.153 61.300 0.121 0.000 1.355 489 I CB -1.203 36.853 38.000 0.094 0.000 1.046 489 I HN 0.580 nan 8.210 nan 0.000 0.413 490 G N -1.547 107.310 108.800 0.095 0.000 2.990 490 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 490 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 490 G C 0.812 175.614 174.900 -0.163 0.000 1.169 490 G CA 0.103 45.172 45.100 -0.050 0.000 0.819 490 G HN 0.417 nan 8.290 nan 0.000 0.517 491 Y N -0.956 119.372 120.300 0.045 0.000 2.767 491 Y HA 0.296 4.846 4.550 0.000 0.000 0.254 491 Y C 1.021 176.991 175.900 0.117 0.000 1.133 491 Y CA -0.616 57.542 58.100 0.095 0.000 1.225 491 Y CB 0.599 39.116 38.460 0.095 0.000 1.312 491 Y HN 0.122 nan 8.280 nan 0.000 0.560 492 Q N 2.302 122.159 119.800 0.094 0.000 2.226 492 Q HA 0.334 4.674 4.340 0.000 0.000 0.256 492 Q C -2.562 173.065 176.000 -0.621 0.000 0.962 492 Q CA -2.335 53.360 55.803 -0.179 0.000 0.887 492 Q CB 1.356 29.998 28.738 -0.161 0.000 1.282 492 Q HN -0.058 nan 8.270 nan 0.000 0.449 493 P HA 0.005 nan 4.420 nan 0.000 0.271 493 P C -1.501 175.169 177.300 -1.050 0.000 1.216 493 P CA 0.323 62.376 63.100 -1.745 0.000 0.771 493 P CB 0.362 31.064 31.700 -1.664 0.000 0.864 494 Y N 1.726 121.501 120.300 -0.874 0.000 2.361 494 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 494 Y C 1.037 176.480 175.900 -0.761 0.000 0.965 494 Y CA -0.651 57.008 58.100 -0.735 0.000 1.091 494 Y CB 2.120 40.282 38.460 -0.496 0.000 1.182 494 Y HN 0.160 nan 8.280 nan 0.000 0.450 495 R N 2.440 122.330 120.500 -1.017 0.000 2.340 495 R HA 0.601 4.941 4.340 0.000 0.000 0.300 495 R C -1.149 174.808 176.300 -0.571 0.000 1.069 495 R CA -0.682 54.819 56.100 -0.999 0.000 0.984 495 R CB 1.110 30.296 30.300 -1.856 0.000 1.003 495 R HN 0.324 nan 8.270 nan 0.000 0.459 496 V N 3.823 123.597 119.914 -0.234 0.000 2.604 496 V HA 0.358 4.478 4.120 0.000 0.000 0.305 496 V C -0.321 175.593 176.094 -0.299 0.000 1.043 496 V CA -0.797 61.383 62.300 -0.199 0.000 0.888 496 V CB 2.204 33.912 31.823 -0.192 0.000 0.995 496 V HN 0.445 nan 8.190 nan 0.000 0.429 497 V N 5.078 124.933 119.914 -0.099 0.000 2.487 497 V HA 0.508 4.628 4.120 0.000 0.000 0.298 497 V C -0.456 175.538 176.094 -0.166 0.000 1.028 497 V CA -0.598 61.577 62.300 -0.208 0.000 0.860 497 V CB 2.097 33.771 31.823 -0.248 0.000 0.991 497 V HN 0.596 nan 8.190 nan 0.000 0.427 498 V N 6.509 126.293 119.914 -0.217 0.000 2.326 498 V HA 0.444 4.564 4.120 0.000 0.000 0.281 498 V C -0.137 175.939 176.094 -0.030 0.000 1.015 498 V CA -0.428 61.849 62.300 -0.038 0.000 0.823 498 V CB 1.323 33.206 31.823 0.101 0.000 1.009 498 V HN 0.635 nan 8.190 nan 0.000 0.436 499 L N 3.827 125.016 121.223 -0.057 0.000 2.326 499 L HA 0.635 4.976 4.340 0.000 0.000 0.278 499 L C 0.300 176.954 176.870 -0.361 0.000 1.092 499 L CA 0.126 54.845 54.840 -0.202 0.000 0.810 499 L CB 1.467 43.397 42.059 -0.214 0.000 1.153 499 L HN 0.578 nan 8.230 nan 0.000 0.439 500 S N 1.978 117.379 115.700 -0.498 0.000 2.536 500 S HA 0.742 5.212 4.470 0.000 0.000 0.287 500 S C -0.921 173.280 174.600 -0.666 0.000 1.101 500 S CA -0.556 57.399 58.200 -0.409 0.000 0.950 500 S CB 1.511 64.687 63.200 -0.040 0.000 1.056 500 S HN 0.282 nan 8.310 nan 0.000 0.481 501 F N 1.559 121.577 119.950 0.114 0.000 2.540 501 F HA 0.581 5.108 4.527 -0.000 0.000 0.317 501 F C 0.506 176.346 175.800 0.066 0.000 1.104 501 F CA -0.793 57.240 58.000 0.054 0.000 0.913 501 F CB 1.662 40.697 39.000 0.059 0.000 1.170 501 F HN 0.660 nan 8.300 nan 0.000 0.450 502 E N 0.000 120.307 120.200 0.179 0.000 2.725 502 E HA 0.000 4.350 4.350 0.000 0.000 0.291 502 E CA 0.000 56.480 56.400 0.134 0.000 0.976 502 E CB 0.000 29.753 29.700 0.088 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440