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 3lgb_1_A DATA FIRST_RESID 316 DATA SEQUENCE SDEINAQSVW SEEISSNYPL CIKNLXEGLK KNHHLRYYGR QQLSLFLKGI DATA SEQUENCE GLSADEALKF WSEAFTXXXN XTXEKFNKEY RYSFRHNYGL EGNRINYKPW DATA SEQUENCE DCHTILSKPR PGRGDYHGCP FRDWSHERLS AELRSXKLTQ AQIISVLDSC DATA SEQUENCE QKGEYTIACT KVFEXTHXXX XXXXXXXXXT HIAHPNLYFE RSRQLQ 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 316 S HA 0.000 nan 4.470 nan 0.000 0.327 316 S C 0.000 174.605 174.600 0.008 0.000 1.055 316 S CA 0.000 58.206 58.200 0.011 0.000 1.107 316 S CB 0.000 63.212 63.200 0.020 0.000 0.593 317 D N 1.929 122.333 120.400 0.007 0.000 2.351 317 D HA -0.017 4.618 4.640 -0.008 0.000 0.216 317 D C 1.493 177.799 176.300 0.010 0.000 0.968 317 D CA 0.876 54.879 54.000 0.006 0.000 0.899 317 D CB 0.374 41.177 40.800 0.005 0.000 0.907 317 D HN 0.577 nan 8.370 nan 0.000 0.514 318 E N -0.272 119.938 120.200 0.017 0.000 2.268 318 E HA -0.075 4.270 4.350 -0.008 0.000 0.195 318 E C 0.474 177.092 176.600 0.030 0.000 0.995 318 E CA 0.424 56.840 56.400 0.026 0.000 0.836 318 E CB 0.513 30.232 29.700 0.031 0.000 0.763 318 E HN 0.335 nan 8.360 nan 0.000 0.491 319 I N 3.087 123.668 120.570 0.020 0.000 2.297 319 I HA 0.128 4.293 4.170 -0.008 0.000 0.291 319 I C 0.069 176.170 176.117 -0.026 0.000 1.033 319 I CA -0.393 60.906 61.300 -0.001 0.000 1.253 319 I CB 0.133 38.121 38.000 -0.019 0.000 1.396 319 I HN -0.020 nan 8.210 nan 0.000 0.476 320 N N 3.902 122.587 118.700 -0.025 0.000 2.972 320 N HA 0.510 5.245 4.740 -0.008 0.000 0.262 320 N C 0.422 175.924 175.510 -0.013 0.000 1.478 320 N CA -0.548 52.489 53.050 -0.022 0.000 0.841 320 N CB 0.808 39.297 38.487 0.004 0.000 1.512 320 N HN 0.246 nan 8.380 nan 0.000 0.548 321 A N -0.769 122.065 122.820 0.023 0.000 2.024 321 A HA -0.186 4.129 4.320 -0.008 0.000 0.220 321 A C 1.633 179.358 177.584 0.234 0.000 1.164 321 A CA 1.583 53.692 52.037 0.120 0.000 0.643 321 A CB -0.759 18.307 19.000 0.110 0.000 0.806 321 A HN 0.713 nan 8.150 nan 0.000 0.451 322 Q N -0.903 118.997 119.800 0.167 0.000 2.324 322 Q HA -0.040 4.295 4.340 -0.008 0.000 0.207 322 Q C 2.363 178.490 176.000 0.212 0.000 0.928 322 Q CA 1.030 56.969 55.803 0.225 0.000 0.890 322 Q CB -0.071 28.744 28.738 0.129 0.000 1.001 322 Q HN 0.790 nan 8.270 nan 0.000 0.517 323 S N 0.997 116.768 115.700 0.117 0.000 2.419 323 S HA -0.112 4.353 4.470 -0.008 0.000 0.233 323 S C 2.116 176.769 174.600 0.089 0.000 1.016 323 S CA 1.155 59.412 58.200 0.096 0.000 0.974 323 S CB -0.740 62.497 63.200 0.060 0.000 0.786 323 S HN 0.306 nan 8.310 nan 0.000 0.492 324 V N -3.130 116.802 119.914 0.030 0.000 2.913 324 V HA 0.111 4.226 4.120 -0.008 0.000 0.260 324 V C 1.784 177.852 176.094 -0.044 0.000 1.098 324 V CA 0.811 63.082 62.300 -0.048 0.000 1.121 324 V CB -1.486 30.159 31.823 -0.297 0.000 0.714 324 V HN 0.658 nan 8.190 nan 0.000 0.487 325 W N 1.448 122.832 121.300 0.140 0.000 3.197 325 W HA 0.346 5.000 4.660 -0.010 0.000 0.274 325 W C 1.482 178.039 176.519 0.065 0.000 1.297 325 W CA 0.254 57.673 57.345 0.122 0.000 1.662 325 W CB 0.163 29.677 29.460 0.091 0.000 1.106 325 W HN 0.355 nan 8.180 nan 0.000 0.663 326 S N -0.123 115.713 115.700 0.227 0.000 2.584 326 S HA 0.101 4.566 4.470 -0.008 0.000 0.273 326 S C 1.004 175.640 174.600 0.059 0.000 1.311 326 S CA -0.485 57.794 58.200 0.130 0.000 1.034 326 S CB 1.895 65.151 63.200 0.093 0.000 0.939 326 S HN 0.331 nan 8.310 nan 0.000 0.513 327 E N 1.151 121.377 120.200 0.042 0.000 2.118 327 E HA -0.260 4.085 4.350 -0.008 0.000 0.195 327 E C 1.807 178.389 176.600 -0.030 0.000 0.992 327 E CA 1.559 57.960 56.400 0.002 0.000 0.804 327 E CB -0.182 29.523 29.700 0.010 0.000 0.741 327 E HN 0.922 nan 8.360 nan 0.000 0.458 328 E N -0.164 120.029 120.200 -0.011 0.000 2.085 328 E HA -0.214 4.131 4.350 -0.008 0.000 0.194 328 E C 1.849 178.429 176.600 -0.032 0.000 0.994 328 E CA 1.468 57.858 56.400 -0.018 0.000 0.801 328 E CB 0.066 29.766 29.700 0.001 0.000 0.743 328 E HN 0.294 nan 8.360 nan 0.000 0.453 329 I N 0.760 121.315 120.570 -0.026 0.000 2.339 329 I HA -0.151 4.014 4.170 -0.008 0.000 0.245 329 I C 2.676 178.638 176.117 -0.259 0.000 1.096 329 I CA 1.289 62.585 61.300 -0.006 0.000 1.408 329 I CB -1.473 36.577 38.000 0.083 0.000 1.092 329 I HN 0.187 nan 8.210 nan 0.000 0.423 330 S N 1.150 116.575 115.700 -0.458 0.000 2.447 330 S HA -0.125 4.340 4.470 -0.008 0.000 0.233 330 S C 2.048 176.340 174.600 -0.512 0.000 1.006 330 S CA 1.151 58.762 58.200 -0.981 0.000 0.957 330 S CB -0.828 62.147 63.200 -0.375 0.000 0.773 330 S HN 0.535 nan 8.310 nan 0.000 0.507 331 S N 2.433 118.004 115.700 -0.215 0.000 2.469 331 S HA -0.022 4.443 4.470 -0.008 0.000 0.238 331 S C 1.403 176.003 174.600 0.000 0.000 0.998 331 S CA 0.791 58.943 58.200 -0.079 0.000 0.957 331 S CB -0.643 62.520 63.200 -0.063 0.000 0.764 331 S HN 0.624 nan 8.310 nan 0.000 0.514 332 N N 0.251 118.947 118.700 -0.007 0.000 2.336 332 N HA 0.116 4.851 4.740 -0.008 0.000 0.189 332 N C -0.779 175.068 175.510 0.562 0.000 1.113 332 N CA 0.185 53.348 53.050 0.188 0.000 0.858 332 N CB -0.023 38.395 38.487 -0.116 0.000 0.970 332 N HN 0.409 nan 8.380 nan 0.000 0.471 333 Y N 2.143 122.679 120.300 0.392 0.000 2.336 333 Y HA 0.268 4.812 4.550 -0.009 0.000 0.331 333 Y C -1.602 174.314 175.900 0.026 0.000 1.211 333 Y CA -3.075 55.175 58.100 0.251 0.000 1.346 333 Y CB -0.272 38.217 38.460 0.048 0.000 1.271 333 Y HN 0.011 nan 8.280 nan 0.000 0.538 334 P HA 0.018 nan 4.420 nan 0.000 0.277 334 P C 0.867 177.996 177.300 -0.285 0.000 1.271 334 P CA -0.406 62.281 63.100 -0.688 0.000 0.795 334 P CB 1.258 32.394 31.700 -0.941 0.000 1.101 335 L N 1.848 122.925 121.223 -0.243 0.000 2.079 335 L HA -0.179 4.156 4.340 -0.008 0.000 0.210 335 L C 2.601 179.282 176.870 -0.314 0.000 1.081 335 L CA 2.028 56.709 54.840 -0.266 0.000 0.752 335 L CB -1.587 40.176 42.059 -0.493 0.000 0.896 335 L HN 0.570 nan 8.230 nan 0.000 0.433 336 C N -1.643 117.465 119.300 -0.318 0.000 2.413 336 C HA -0.137 4.318 4.460 -0.008 0.000 0.276 336 C C 2.587 177.432 174.990 -0.242 0.000 1.236 336 C CA 0.248 59.103 59.018 -0.272 0.000 1.735 336 C CB -1.611 26.004 27.740 -0.208 0.000 2.031 336 C HN 0.497 nan 8.230 nan 0.000 0.474 337 I N 2.007 122.354 120.570 -0.371 0.000 2.315 337 I HA -0.108 4.057 4.170 -0.008 0.000 0.248 337 I C 2.686 178.635 176.117 -0.279 0.000 1.117 337 I CA 1.475 62.461 61.300 -0.523 0.000 1.404 337 I CB -1.300 36.037 38.000 -1.106 0.000 1.071 337 I HN 0.499 nan 8.210 nan 0.000 0.419 338 K N 0.582 120.923 120.400 -0.098 0.000 2.063 338 K HA -0.229 4.086 4.320 -0.008 0.000 0.208 338 K C 1.922 178.573 176.600 0.085 0.000 1.048 338 K CA 1.661 57.993 56.287 0.075 0.000 0.928 338 K CB -0.242 32.327 32.500 0.115 0.000 0.713 338 K HN 0.205 nan 8.250 nan 0.000 0.442 339 N N 0.855 119.601 118.700 0.077 0.000 2.120 339 N HA -0.077 4.658 4.740 -0.008 0.000 0.188 339 N C 0.618 176.235 175.510 0.179 0.000 1.024 339 N CA 0.741 53.925 53.050 0.223 0.000 0.852 339 N CB -0.061 38.564 38.487 0.230 0.000 1.003 339 N HN -0.008 nan 8.380 nan 0.000 0.424 343 G N 1.570 110.083 108.800 -0.479 0.000 2.418 343 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.217 343 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.217 343 G C 1.421 176.049 174.900 -0.454 0.000 1.158 343 G CA 1.243 45.655 45.100 -1.146 0.000 0.771 343 G HN 0.229 nan 8.290 nan 0.000 0.545 344 L N 1.308 122.438 121.223 -0.156 0.000 2.093 344 L HA 0.066 4.401 4.340 -0.008 0.000 0.208 344 L C 2.817 179.688 176.870 0.003 0.000 1.085 344 L CA 2.560 57.438 54.840 0.062 0.000 0.755 344 L CB -0.499 41.706 42.059 0.244 0.000 0.904 344 L HN 0.428 nan 8.230 nan 0.000 0.435 345 K N -0.775 119.631 120.400 0.009 0.000 2.103 345 K HA -0.164 4.151 4.320 -0.008 0.000 0.204 345 K C 2.022 178.392 176.600 -0.383 0.000 1.052 345 K CA 1.506 57.666 56.287 -0.212 0.000 0.945 345 K CB -0.220 32.207 32.500 -0.121 0.000 0.722 345 K HN 0.246 nan 8.250 nan 0.000 0.443 346 K N 0.322 120.565 120.400 -0.262 0.000 2.076 346 K HA -0.004 4.311 4.320 -0.008 0.000 0.204 346 K C 1.205 177.649 176.600 -0.260 0.000 1.051 346 K CA 1.743 57.892 56.287 -0.230 0.000 0.949 346 K CB 0.024 32.456 32.500 -0.113 0.000 0.726 346 K HN 0.309 nan 8.250 nan 0.000 0.443 347 N N -0.724 117.849 118.700 -0.210 0.000 2.254 347 N HA 0.038 4.773 4.740 -0.008 0.000 0.190 347 N C -0.839 174.673 175.510 0.003 0.000 1.107 347 N CA -0.073 52.938 53.050 -0.066 0.000 0.869 347 N CB 0.594 39.108 38.487 0.045 0.000 0.983 347 N HN 0.125 nan 8.380 nan 0.000 0.487 348 H N 0.225 119.308 119.070 0.021 0.000 2.791 348 H HA -0.228 4.323 4.556 -0.008 0.000 0.302 348 H C -0.534 174.798 175.328 0.006 0.000 1.198 348 H CA 1.258 57.328 56.048 0.038 0.000 1.145 348 H CB -2.021 27.745 29.762 0.007 0.000 1.385 348 H HN 0.566 nan 8.280 nan 0.000 0.409 349 H N -1.367 117.649 119.070 -0.089 0.000 2.984 349 H HA 0.480 5.031 4.556 -0.009 0.000 0.298 349 H C -1.459 173.859 175.328 -0.017 0.000 1.378 349 H CA -0.580 55.202 56.048 -0.444 0.000 1.241 349 H CB 1.184 30.704 29.762 -0.403 0.000 1.894 349 H HN 0.085 nan 8.280 nan 0.000 0.511 350 L N 2.968 123.865 121.223 -0.543 0.000 2.422 350 L HA 0.504 4.839 4.340 -0.008 0.000 0.264 350 L C 0.327 176.948 176.870 -0.416 0.000 0.984 350 L CA -0.835 53.912 54.840 -0.155 0.000 0.819 350 L CB 2.549 44.742 42.059 0.224 0.000 1.330 350 L HN 0.529 nan 8.230 nan 0.000 0.410 351 R N 0.095 120.603 120.500 0.013 0.000 2.822 351 R HA 0.034 4.369 4.340 -0.008 0.000 0.277 351 R C 0.621 176.990 176.300 0.116 0.000 1.102 351 R CA -0.071 56.121 56.100 0.153 0.000 1.207 351 R CB 0.433 30.899 30.300 0.278 0.000 1.139 351 R HN 0.503 nan 8.270 nan 0.000 0.557 352 Y N 1.047 121.334 120.300 -0.023 0.000 2.014 352 Y HA -0.371 4.173 4.550 -0.009 0.000 0.272 352 Y C 1.717 177.487 175.900 -0.216 0.000 1.164 352 Y CA 1.956 59.942 58.100 -0.189 0.000 1.114 352 Y CB -0.415 37.823 38.460 -0.370 0.000 0.961 352 Y HN 0.557 nan 8.280 nan 0.000 0.489 353 Y N -0.378 119.859 120.300 -0.105 0.000 2.333 353 Y HA -0.060 4.485 4.550 -0.009 0.000 0.290 353 Y C 2.653 178.479 175.900 -0.124 0.000 1.144 353 Y CA 1.164 59.109 58.100 -0.257 0.000 1.228 353 Y CB -1.049 37.034 38.460 -0.628 0.000 0.985 353 Y HN 0.237 nan 8.280 nan 0.000 0.542 354 G N -0.305 108.587 108.800 0.155 0.000 2.403 354 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.216 354 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.216 354 G C 1.782 176.747 174.900 0.109 0.000 1.154 354 G CA 0.403 45.634 45.100 0.219 0.000 0.784 354 G HN 0.261 nan 8.290 nan 0.000 0.538 355 R N -0.246 120.253 120.500 -0.003 0.000 2.091 355 R HA -0.068 4.267 4.340 -0.008 0.000 0.238 355 R C 2.790 178.953 176.300 -0.228 0.000 1.136 355 R CA 1.332 57.375 56.100 -0.095 0.000 0.959 355 R CB -0.198 29.941 30.300 -0.269 0.000 0.856 355 R HN 0.302 nan 8.270 nan 0.000 0.437 356 Q N 0.500 120.040 119.800 -0.434 0.000 2.016 356 Q HA -0.193 4.142 4.340 -0.008 0.000 0.200 356 Q C 2.044 177.577 176.000 -0.779 0.000 0.978 356 Q CA 1.417 56.865 55.803 -0.591 0.000 0.833 356 Q CB -0.302 28.062 28.738 -0.624 0.000 0.895 356 Q HN 0.439 nan 8.270 nan 0.000 0.427 357 Q N 0.096 119.461 119.800 -0.726 0.000 2.061 357 Q HA -0.177 4.158 4.340 -0.008 0.000 0.204 357 Q C 2.046 177.876 176.000 -0.284 0.000 0.984 357 Q CA 1.202 56.616 55.803 -0.647 0.000 0.846 357 Q CB -0.050 28.635 28.738 -0.088 0.000 0.902 357 Q HN 0.232 nan 8.270 nan 0.000 0.421 358 L N -0.013 121.173 121.223 -0.062 0.000 2.072 358 L HA -0.081 4.254 4.340 -0.008 0.000 0.205 358 L C 2.397 179.376 176.870 0.182 0.000 1.079 358 L CA 2.132 57.017 54.840 0.076 0.000 0.752 358 L CB -0.848 41.351 42.059 0.233 0.000 0.906 358 L HN 0.232 nan 8.230 nan 0.000 0.436 359 S N -0.717 115.158 115.700 0.292 0.000 2.359 359 S HA -0.203 4.262 4.470 -0.008 0.000 0.224 359 S C 2.042 176.662 174.600 0.034 0.000 1.035 359 S CA 1.869 60.269 58.200 0.334 0.000 1.018 359 S CB -0.443 62.886 63.200 0.215 0.000 0.876 359 S HN 0.485 nan 8.310 nan 0.000 0.448 360 L N -0.187 120.933 121.223 -0.172 0.000 2.156 360 L HA 0.053 4.388 4.340 -0.008 0.000 0.208 360 L C 2.334 179.106 176.870 -0.163 0.000 1.095 360 L CA 1.302 55.992 54.840 -0.250 0.000 0.770 360 L CB -0.611 41.198 42.059 -0.418 0.000 0.914 360 L HN 0.395 nan 8.230 nan 0.000 0.439 361 F N 0.981 120.783 119.950 -0.247 0.000 2.102 361 F HA -0.215 4.309 4.527 -0.006 0.000 0.298 361 F C 2.145 177.784 175.800 -0.269 0.000 1.105 361 F CA 1.563 59.435 58.000 -0.214 0.000 1.239 361 F CB -0.174 38.677 39.000 -0.249 0.000 0.991 361 F HN -0.136 nan 8.300 nan 0.000 0.474 362 L N 0.373 121.438 121.223 -0.262 0.000 2.083 362 L HA -0.219 4.116 4.340 -0.008 0.000 0.209 362 L C 2.572 179.232 176.870 -0.350 0.000 1.083 362 L CA 1.747 56.327 54.840 -0.433 0.000 0.752 362 L CB -0.807 41.010 42.059 -0.404 0.000 0.899 362 L HN 0.156 nan 8.230 nan 0.000 0.433 363 K N 0.474 120.737 120.400 -0.230 0.000 2.063 363 K HA -0.166 4.149 4.320 -0.008 0.000 0.208 363 K C 2.059 178.502 176.600 -0.262 0.000 1.048 363 K CA 1.543 57.686 56.287 -0.239 0.000 0.928 363 K CB -0.362 31.820 32.500 -0.530 0.000 0.713 363 K HN 0.311 nan 8.250 nan 0.000 0.442 364 G N 1.733 110.341 108.800 -0.321 0.000 2.432 364 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.219 364 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.219 364 G C 1.446 176.133 174.900 -0.355 0.000 1.135 364 G CA 1.016 45.939 45.100 -0.296 0.000 0.767 364 G HN 0.573 nan 8.290 nan 0.000 0.550 365 I N -2.795 117.433 120.570 -0.570 0.000 3.428 365 I HA 0.415 4.580 4.170 -0.008 0.000 0.286 365 I C 1.455 177.420 176.117 -0.254 0.000 1.287 365 I CA 0.732 61.719 61.300 -0.522 0.000 1.396 365 I CB 0.116 37.483 38.000 -1.055 0.000 1.062 365 I HN 0.213 nan 8.210 nan 0.000 0.471 366 G N 1.787 110.465 108.800 -0.204 0.000 2.154 366 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.186 366 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.186 366 G C -0.243 174.614 174.900 -0.071 0.000 1.000 366 G CA -0.065 44.976 45.100 -0.097 0.000 0.664 366 G HN 0.327 nan 8.290 nan 0.000 0.513 367 L N 3.150 124.311 121.223 -0.103 0.000 2.433 367 L HA 0.614 4.949 4.340 -0.008 0.000 0.275 367 L C 1.232 178.133 176.870 0.051 0.000 1.128 367 L CA 0.300 55.097 54.840 -0.072 0.000 0.875 367 L CB 0.541 42.499 42.059 -0.168 0.000 1.171 367 L HN 0.644 nan 8.230 nan 0.000 0.463 368 S N 3.898 119.597 115.700 -0.001 0.000 2.596 368 S HA 0.371 4.836 4.470 -0.008 0.000 0.260 368 S C 1.430 175.907 174.600 -0.204 0.000 1.336 368 S CA -0.138 58.060 58.200 -0.003 0.000 0.993 368 S CB 0.928 64.109 63.200 -0.032 0.000 0.923 368 S HN 0.876 nan 8.310 nan 0.000 0.567 369 A N 0.815 123.412 122.820 -0.373 0.000 1.908 369 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 369 A C 1.837 179.188 177.584 -0.389 0.000 1.181 369 A CA 2.144 53.704 52.037 -0.796 0.000 0.627 369 A CB -1.541 17.193 19.000 -0.443 0.000 0.818 369 A HN 1.022 nan 8.150 nan 0.000 0.445 370 D N -0.886 119.399 120.400 -0.191 0.000 2.117 370 D HA -0.149 4.486 4.640 -0.008 0.000 0.197 370 D C 1.898 178.144 176.300 -0.091 0.000 0.987 370 D CA 1.439 55.377 54.000 -0.104 0.000 0.829 370 D CB -0.033 40.732 40.800 -0.059 0.000 0.961 370 D HN 0.379 nan 8.370 nan 0.000 0.460 371 E N -0.062 120.081 120.200 -0.094 0.000 2.150 371 E HA -0.085 4.260 4.350 -0.008 0.000 0.193 371 E C 2.062 178.626 176.600 -0.060 0.000 0.985 371 E CA 0.836 57.198 56.400 -0.063 0.000 0.814 371 E CB -0.288 29.378 29.700 -0.056 0.000 0.752 371 E HN 0.408 nan 8.360 nan 0.000 0.466 372 A N 1.069 123.819 122.820 -0.116 0.000 1.930 372 A HA -0.094 4.221 4.320 -0.008 0.000 0.217 372 A C 2.336 179.970 177.584 0.083 0.000 1.175 372 A CA 0.808 52.828 52.037 -0.028 0.000 0.627 372 A CB -0.587 18.361 19.000 -0.087 0.000 0.815 372 A HN 0.166 nan 8.150 nan 0.000 0.443 373 L N -0.755 120.467 121.223 -0.002 0.000 2.093 373 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 373 L C 2.559 179.398 176.870 -0.052 0.000 1.085 373 L CA 1.511 56.379 54.840 0.047 0.000 0.755 373 L CB -0.361 41.738 42.059 0.066 0.000 0.904 373 L HN 0.369 nan 8.230 nan 0.000 0.435 374 K N -0.523 119.845 120.400 -0.052 0.000 2.025 374 K HA -0.203 4.112 4.320 -0.008 0.000 0.207 374 K C 2.056 178.592 176.600 -0.106 0.000 1.049 374 K CA 1.565 57.803 56.287 -0.081 0.000 0.933 374 K CB -0.303 32.176 32.500 -0.035 0.000 0.714 374 K HN 0.099 nan 8.250 nan 0.000 0.438 375 F N 0.296 120.110 119.950 -0.226 0.000 2.069 375 F HA -0.225 4.296 4.527 -0.009 0.000 0.298 375 F C 1.701 177.248 175.800 -0.422 0.000 1.113 375 F CA 1.562 59.374 58.000 -0.313 0.000 1.214 375 F CB -0.338 38.373 39.000 -0.482 0.000 0.978 375 F HN 0.063 nan 8.300 nan 0.000 0.474 376 W N 0.699 121.766 121.300 -0.389 0.000 2.381 376 W HA -0.134 4.521 4.660 -0.010 0.000 0.301 376 W C 3.037 179.011 176.519 -0.909 0.000 1.205 376 W CA 1.543 58.438 57.345 -0.751 0.000 1.285 376 W CB -0.838 28.023 29.460 -0.999 0.000 1.133 376 W HN 0.165 nan 8.180 nan 0.000 0.521 377 S N 0.109 115.296 115.700 -0.856 0.000 2.383 377 S HA -0.184 4.281 4.470 -0.008 0.000 0.227 377 S C 1.453 175.778 174.600 -0.458 0.000 1.026 377 S CA 1.424 58.958 58.200 -1.109 0.000 0.981 377 S CB -0.586 62.003 63.200 -1.019 0.000 0.818 377 S HN 0.380 nan 8.310 nan 0.000 0.472 378 E N 1.658 121.650 120.200 -0.347 0.000 2.107 378 E HA 0.073 4.418 4.350 -0.008 0.000 0.191 378 E C 2.328 178.816 176.600 -0.186 0.000 0.982 378 E CA 0.895 57.160 56.400 -0.226 0.000 0.809 378 E CB -0.331 29.255 29.700 -0.190 0.000 0.756 378 E HN 0.718 nan 8.360 nan 0.000 0.459 379 A N 0.786 123.451 122.820 -0.259 0.000 2.014 379 A HA -0.062 4.253 4.320 -0.008 0.000 0.218 379 A C 0.768 178.543 177.584 0.319 0.000 1.163 379 A CA 0.534 52.520 52.037 -0.085 0.000 0.652 379 A CB -0.077 18.719 19.000 -0.339 0.000 0.808 379 A HN 0.106 nan 8.150 nan 0.000 0.449 380 F N 2.318 122.275 119.950 0.012 0.000 2.660 380 F HA 0.231 4.754 4.527 -0.007 0.000 0.342 380 F C 0.906 176.729 175.800 0.037 0.000 1.195 380 F CA -0.950 57.129 58.000 0.132 0.000 1.300 380 F CB -1.356 37.805 39.000 0.268 0.000 1.616 380 F HN -0.043 nan 8.300 nan 0.000 0.592 390 K N 0.674 121.187 120.400 0.188 0.000 2.097 390 K HA -0.018 4.297 4.320 -0.008 0.000 0.205 390 K C 2.097 178.868 176.600 0.286 0.000 1.050 390 K CA 1.330 57.734 56.287 0.195 0.000 0.938 390 K CB -0.148 32.469 32.500 0.194 0.000 0.718 390 K HN -0.004 nan 8.250 nan 0.000 0.442 391 F N 2.232 122.348 119.950 0.277 0.000 2.095 391 F HA -0.230 4.292 4.527 -0.009 0.000 0.298 391 F C 1.736 177.726 175.800 0.317 0.000 1.104 391 F CA 1.690 59.932 58.000 0.403 0.000 1.232 391 F CB -0.280 38.914 39.000 0.323 0.000 0.987 391 F HN 0.135 nan 8.300 nan 0.000 0.475 392 N N 0.683 119.575 118.700 0.320 0.000 2.166 392 N HA -0.200 4.535 4.740 -0.008 0.000 0.186 392 N C 1.828 177.372 175.510 0.057 0.000 1.019 392 N CA 1.432 54.596 53.050 0.189 0.000 0.856 392 N CB -0.448 38.166 38.487 0.212 0.000 0.993 392 N HN 0.391 nan 8.380 nan 0.000 0.426 393 K N 0.689 121.116 120.400 0.045 0.000 2.116 393 K HA -0.003 4.312 4.320 -0.008 0.000 0.203 393 K C 1.176 177.711 176.600 -0.108 0.000 1.052 393 K CA 0.936 57.213 56.287 -0.016 0.000 0.952 393 K CB 0.320 32.819 32.500 -0.001 0.000 0.729 393 K HN 0.028 nan 8.250 nan 0.000 0.446 394 E N -1.154 118.939 120.200 -0.179 0.000 2.307 394 E HA -0.023 4.322 4.350 -0.008 0.000 0.195 394 E C 0.877 177.037 176.600 -0.734 0.000 0.975 394 E CA 0.769 56.894 56.400 -0.458 0.000 0.878 394 E CB 0.400 29.765 29.700 -0.557 0.000 0.845 394 E HN 0.386 nan 8.360 nan 0.000 0.488 395 Y N -0.456 119.665 120.300 -0.298 0.000 2.476 395 Y HA 0.257 4.802 4.550 -0.009 0.000 0.274 395 Y C 2.158 177.797 175.900 -0.435 0.000 1.120 395 Y CA -0.422 57.414 58.100 -0.440 0.000 1.214 395 Y CB 0.173 38.343 38.460 -0.484 0.000 1.285 395 Y HN -0.145 nan 8.280 nan 0.000 0.520 396 R N 0.204 120.540 120.500 -0.274 0.000 2.096 396 R HA -0.275 4.060 4.340 -0.008 0.000 0.240 396 R C 2.013 178.377 176.300 0.106 0.000 1.139 396 R CA 2.212 58.337 56.100 0.041 0.000 0.952 396 R CB -0.699 29.693 30.300 0.154 0.000 0.854 396 R HN 0.439 nan 8.270 nan 0.000 0.436 397 Y N 1.382 121.664 120.300 -0.029 0.000 2.081 397 Y HA -0.321 4.224 4.550 -0.009 0.000 0.280 397 Y C 2.739 178.640 175.900 0.001 0.000 1.163 397 Y CA 2.412 60.511 58.100 -0.002 0.000 1.135 397 Y CB -0.503 37.929 38.460 -0.047 0.000 0.970 397 Y HN 0.308 nan 8.280 nan 0.000 0.498 398 S N -0.079 115.627 115.700 0.009 0.000 2.365 398 S HA -0.265 4.200 4.470 -0.008 0.000 0.225 398 S C 1.871 176.353 174.600 -0.196 0.000 1.039 398 S CA 1.688 59.801 58.200 -0.146 0.000 1.033 398 S CB -1.382 61.626 63.200 -0.320 0.000 0.887 398 S HN 0.404 nan 8.310 nan 0.000 0.447 399 F N 2.047 121.962 119.950 -0.059 0.000 2.146 399 F HA 0.199 4.720 4.527 -0.009 0.000 0.298 399 F C 2.843 178.689 175.800 0.077 0.000 1.096 399 F CA 0.980 58.953 58.000 -0.045 0.000 1.275 399 F CB -0.587 38.363 39.000 -0.082 0.000 1.008 399 F HN 0.121 nan 8.300 nan 0.000 0.480 400 R N -0.966 119.640 120.500 0.177 0.000 2.096 400 R HA -0.182 4.153 4.340 -0.008 0.000 0.235 400 R C 2.305 178.645 176.300 0.067 0.000 1.127 400 R CA 1.348 57.507 56.100 0.098 0.000 0.968 400 R CB -0.797 29.500 30.300 -0.005 0.000 0.861 400 R HN 0.388 nan 8.270 nan 0.000 0.440 401 H N 0.982 119.941 119.070 -0.186 0.000 2.387 401 H HA -0.072 4.479 4.556 -0.009 0.000 0.299 401 H C 1.174 176.580 175.328 0.130 0.000 1.090 401 H CA 1.382 57.347 56.048 -0.137 0.000 1.332 401 H CB 0.220 29.809 29.762 -0.289 0.000 1.386 401 H HN 0.130 nan 8.280 nan 0.000 0.516 402 N N 0.268 119.049 118.700 0.135 0.000 2.364 402 N HA -0.141 4.594 4.740 -0.008 0.000 0.183 402 N C 0.845 176.388 175.510 0.054 0.000 1.022 402 N CA 0.771 53.886 53.050 0.109 0.000 0.883 402 N CB -0.419 38.110 38.487 0.070 0.000 0.965 402 N HN 0.445 nan 8.380 nan 0.000 0.438 403 Y N -0.212 120.116 120.300 0.047 0.000 2.461 403 Y HA 0.271 4.815 4.550 -0.009 0.000 0.277 403 Y C 1.491 177.368 175.900 -0.038 0.000 1.182 403 Y CA -0.003 58.105 58.100 0.014 0.000 1.276 403 Y CB 0.010 38.483 38.460 0.023 0.000 1.087 403 Y HN 0.070 nan 8.280 nan 0.000 0.519 404 G N 0.525 109.327 108.800 0.003 0.000 2.176 404 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.252 404 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.252 404 G C 0.609 175.489 174.900 -0.033 0.000 1.024 404 G CA 0.572 45.612 45.100 -0.101 0.000 0.755 404 G HN 0.471 nan 8.290 nan 0.000 0.507 405 L N -1.069 120.158 121.223 0.007 0.000 2.640 405 L HA 0.368 4.703 4.340 -0.008 0.000 0.230 405 L C 0.676 177.549 176.870 0.005 0.000 1.123 405 L CA 0.198 55.048 54.840 0.016 0.000 0.900 405 L CB 0.063 42.145 42.059 0.037 0.000 1.146 405 L HN 0.160 nan 8.230 nan 0.000 0.484 406 E N -0.632 119.564 120.200 -0.005 0.000 2.392 406 E HA 0.492 4.837 4.350 -0.008 0.000 0.269 406 E C 0.337 177.043 176.600 0.175 0.000 0.924 406 E CA 0.158 56.593 56.400 0.058 0.000 0.784 406 E CB 1.827 31.417 29.700 -0.184 0.000 1.292 406 E HN 0.055 nan 8.360 nan 0.000 0.447 407 G N 2.435 111.384 108.800 0.248 0.000 2.660 407 G HA2 -0.416 3.539 3.960 -0.008 0.000 0.321 407 G HA3 -0.416 3.539 3.960 -0.008 0.000 0.321 407 G C 0.773 175.756 174.900 0.138 0.000 1.246 407 G CA 0.792 46.030 45.100 0.231 0.000 1.000 407 G HN 0.536 nan 8.290 nan 0.000 0.550 408 N N 1.832 120.610 118.700 0.131 0.000 2.550 408 N HA 0.028 4.763 4.740 -0.008 0.000 0.186 408 N C 1.169 176.677 175.510 -0.003 0.000 1.110 408 N CA 1.022 54.109 53.050 0.062 0.000 0.912 408 N CB -0.201 38.327 38.487 0.068 0.000 0.968 408 N HN 0.634 nan 8.380 nan 0.000 0.448 409 R N -0.276 120.212 120.500 -0.021 0.000 3.422 409 R HA -0.166 4.169 4.340 -0.008 0.000 0.267 409 R C -0.783 175.408 176.300 -0.181 0.000 1.074 409 R CA 0.279 56.332 56.100 -0.079 0.000 0.718 409 R CB -2.280 28.000 30.300 -0.034 0.000 1.157 409 R HN 0.266 nan 8.270 nan 0.000 0.440 410 I N 0.885 121.250 120.570 -0.341 0.000 2.396 410 I HA 0.019 4.184 4.170 -0.008 0.000 0.289 410 I C 0.917 176.595 176.117 -0.732 0.000 1.056 410 I CA -0.347 60.615 61.300 -0.563 0.000 1.365 410 I CB 0.756 38.302 38.000 -0.757 0.000 1.407 410 I HN 0.060 nan 8.210 nan 0.000 0.509 411 N N 6.949 125.390 118.700 -0.432 0.000 2.663 411 N HA 0.087 4.822 4.740 -0.008 0.000 0.250 411 N C -0.871 174.460 175.510 -0.298 0.000 1.129 411 N CA -0.234 52.632 53.050 -0.306 0.000 0.995 411 N CB -0.083 38.307 38.487 -0.160 0.000 1.324 411 N HN 0.195 nan 8.380 nan 0.000 0.512 412 Y N 1.735 121.975 120.300 -0.100 0.000 2.811 412 Y HA -0.037 4.508 4.550 -0.008 0.000 0.334 412 Y C 1.285 177.160 175.900 -0.041 0.000 1.247 412 Y CA 0.451 58.522 58.100 -0.048 0.000 1.526 412 Y CB 0.433 38.869 38.460 -0.041 0.000 1.284 412 Y HN 0.120 nan 8.280 nan 0.000 0.586 413 K N 4.702 125.212 120.400 0.184 0.000 2.154 413 K HA 0.313 4.628 4.320 -0.008 0.000 0.264 413 K C -2.370 174.342 176.600 0.186 0.000 1.008 413 K CA -1.898 54.474 56.287 0.141 0.000 0.937 413 K CB 0.428 33.023 32.500 0.158 0.000 1.002 413 K HN 0.359 nan 8.250 nan 0.000 0.469 414 P HA 0.012 nan 4.420 nan 0.000 0.269 414 P C -0.563 176.934 177.300 0.329 0.000 1.215 414 P CA -0.118 63.074 63.100 0.152 0.000 0.780 414 P CB 0.299 32.115 31.700 0.193 0.000 0.898 415 W N 2.356 123.672 121.300 0.028 0.000 2.238 415 W HA 0.143 4.797 4.660 -0.010 0.000 0.321 415 W C 0.605 176.886 176.519 -0.397 0.000 1.293 415 W CA -0.414 56.882 57.345 -0.083 0.000 1.204 415 W CB -0.482 28.952 29.460 -0.043 0.000 1.167 415 W HN 0.423 nan 8.180 nan 0.000 0.553 416 D N 0.573 120.855 120.400 -0.196 0.000 2.451 416 D HA 0.126 4.761 4.640 -0.008 0.000 0.259 416 D C 0.984 177.234 176.300 -0.083 0.000 1.201 416 D CA -0.586 53.149 54.000 -0.442 0.000 1.028 416 D CB 0.098 40.816 40.800 -0.136 0.000 1.095 416 D HN 0.265 nan 8.370 nan 0.000 0.539 417 C N -1.049 118.247 119.300 -0.006 0.000 2.429 417 C HA -0.129 4.326 4.460 -0.008 0.000 0.277 417 C C 2.473 177.514 174.990 0.084 0.000 1.262 417 C CA 1.329 60.386 59.018 0.065 0.000 1.733 417 C CB -1.801 26.001 27.740 0.103 0.000 2.010 417 C HN 0.861 nan 8.230 nan 0.000 0.483 418 H N 1.231 120.304 119.070 0.006 0.000 2.319 418 H HA -0.159 4.392 4.556 -0.008 0.000 0.297 418 H C 2.092 177.380 175.328 -0.067 0.000 1.097 418 H CA 2.514 58.557 56.048 -0.008 0.000 1.285 418 H CB -0.348 29.413 29.762 -0.001 0.000 1.368 418 H HN 0.342 nan 8.280 nan 0.000 0.495 419 T N 0.567 115.073 114.554 -0.081 0.000 2.708 419 T HA -0.103 4.242 4.350 -0.008 0.000 0.266 419 T C 2.223 176.698 174.700 -0.375 0.000 1.037 419 T CA 1.517 63.435 62.100 -0.304 0.000 1.146 419 T CB -0.290 68.401 68.868 -0.294 0.000 0.865 419 T HN 0.286 nan 8.240 nan 0.000 0.435 420 I N 0.795 121.281 120.570 -0.139 0.000 2.163 420 I HA -0.174 3.991 4.170 -0.008 0.000 0.243 420 I C 2.185 178.248 176.117 -0.090 0.000 1.085 420 I CA 1.337 62.630 61.300 -0.012 0.000 1.347 420 I CB -0.369 37.706 38.000 0.126 0.000 1.044 420 I HN 0.195 nan 8.210 nan 0.000 0.408 421 L N 0.253 121.416 121.223 -0.099 0.000 2.201 421 L HA -0.169 4.166 4.340 -0.008 0.000 0.212 421 L C 2.626 179.397 176.870 -0.164 0.000 1.105 421 L CA 1.391 56.170 54.840 -0.101 0.000 0.775 421 L CB -0.557 41.483 42.059 -0.031 0.000 0.913 421 L HN 0.367 nan 8.230 nan 0.000 0.440 422 S N -1.553 113.988 115.700 -0.266 0.000 2.489 422 S HA -0.004 4.461 4.470 -0.008 0.000 0.228 422 S C 1.027 175.463 174.600 -0.274 0.000 0.995 422 S CA 0.059 58.087 58.200 -0.287 0.000 0.934 422 S CB -0.094 62.877 63.200 -0.381 0.000 0.771 422 S HN 0.110 nan 8.310 nan 0.000 0.522 423 K N 2.507 122.719 120.400 -0.312 0.000 2.219 423 K HA 0.380 4.695 4.320 -0.008 0.000 0.258 423 K C -2.716 173.698 176.600 -0.310 0.000 1.008 423 K CA -2.351 53.688 56.287 -0.413 0.000 0.928 423 K CB -0.659 31.540 32.500 -0.502 0.000 0.983 423 K HN 0.112 nan 8.250 nan 0.000 0.484 424 P HA 0.003 nan 4.420 nan 0.000 0.264 424 P C -0.175 177.120 177.300 -0.007 0.000 1.183 424 P CA 0.194 63.189 63.100 -0.175 0.000 0.763 424 P CB 0.402 32.006 31.700 -0.160 0.000 0.807 425 R N 4.292 124.785 120.500 -0.011 0.000 2.640 425 R HA 0.112 4.447 4.340 -0.008 0.000 0.270 425 R C -1.953 174.338 176.300 -0.015 0.000 1.024 425 R CA -1.101 54.980 56.100 -0.031 0.000 1.085 425 R CB -0.823 29.450 30.300 -0.045 0.000 0.963 425 R HN 0.435 nan 8.270 nan 0.000 0.426 426 P HA 0.115 nan 4.420 nan 0.000 0.271 426 P C -0.056 177.192 177.300 -0.088 0.000 1.216 426 P CA -0.121 62.812 63.100 -0.278 0.000 0.776 426 P CB 0.960 32.340 31.700 -0.534 0.000 0.881 427 G N 2.106 110.902 108.800 -0.007 0.000 2.938 427 G HA2 0.396 4.351 3.960 -0.008 0.000 0.258 427 G HA3 0.396 4.351 3.960 -0.008 0.000 0.258 427 G C -0.664 174.220 174.900 -0.026 0.000 1.356 427 G CA -1.011 44.089 45.100 -0.001 0.000 1.052 427 G HN 0.521 nan 8.290 nan 0.000 0.550 428 R N -0.478 120.014 120.500 -0.013 0.000 2.538 428 R HA 0.346 4.681 4.340 -0.008 0.000 0.282 428 R C 1.270 177.569 176.300 -0.002 0.000 1.009 428 R CA 1.516 57.601 56.100 -0.024 0.000 1.063 428 R CB -0.151 30.148 30.300 -0.002 0.000 0.945 428 R HN 1.352 nan 8.270 nan 0.000 0.414 429 G N 3.005 111.779 108.800 -0.044 0.000 2.176 429 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.253 429 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.253 429 G C -0.477 174.464 174.900 0.069 0.000 0.979 429 G CA 0.274 45.402 45.100 0.047 0.000 0.641 429 G HN 0.653 nan 8.290 nan 0.000 0.530 430 D N -1.075 119.282 120.400 -0.070 0.000 2.181 430 D HA 0.656 5.291 4.640 -0.008 0.000 0.248 430 D C 0.266 176.399 176.300 -0.278 0.000 1.020 430 D CA -0.335 53.692 54.000 0.044 0.000 0.891 430 D CB 1.029 41.896 40.800 0.111 0.000 1.187 430 D HN 0.189 nan 8.370 nan 0.000 0.443 431 Y N -0.838 119.559 120.300 0.161 0.000 2.563 431 Y HA -0.002 4.545 4.550 -0.006 0.000 0.250 431 Y C 1.126 177.077 175.900 0.084 0.000 1.126 431 Y CA -0.558 57.611 58.100 0.115 0.000 1.231 431 Y CB 0.364 38.910 38.460 0.144 0.000 1.288 431 Y HN 0.436 nan 8.280 nan 0.000 0.537 432 H N -0.607 118.583 119.070 0.200 0.000 2.581 432 H HA 0.647 5.199 4.556 -0.006 0.000 0.369 432 H C 0.839 176.203 175.328 0.060 0.000 1.351 432 H CA 0.540 56.680 56.048 0.153 0.000 1.434 432 H CB 0.910 30.814 29.762 0.236 0.000 1.558 432 H HN 0.315 nan 8.280 nan 0.000 0.608 433 G N -1.049 107.807 108.800 0.094 0.000 2.472 433 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.205 433 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.205 433 G C -1.061 173.770 174.900 -0.115 0.000 1.270 433 G CA -0.277 44.788 45.100 -0.058 0.000 0.974 433 G HN 1.032 nan 8.290 nan 0.000 0.542 434 C N 1.658 120.833 119.300 -0.209 0.000 2.346 434 C HA 0.755 5.210 4.460 -0.008 0.000 0.326 434 C C -0.786 173.936 174.990 -0.447 0.000 1.224 434 C CA -1.031 57.836 59.018 -0.252 0.000 1.408 434 C CB 1.045 28.691 27.740 -0.156 0.000 2.089 434 C HN 0.552 nan 8.230 nan 0.000 0.456 435 P HA -0.065 nan 4.420 nan 0.000 0.219 435 P C 1.057 177.847 177.300 -0.850 0.000 1.146 435 P CA 1.482 63.796 63.100 -1.310 0.000 0.808 435 P CB -0.039 30.363 31.700 -2.162 0.000 0.779 436 F N -0.812 118.918 119.950 -0.366 0.000 2.269 436 F HA -0.072 4.451 4.527 -0.007 0.000 0.301 436 F C 2.564 178.265 175.800 -0.164 0.000 1.082 436 F CA 1.178 59.104 58.000 -0.123 0.000 1.360 436 F CB -0.503 38.530 39.000 0.054 0.000 1.041 436 F HN -0.141 nan 8.300 nan 0.000 0.512 437 R N 0.134 120.368 120.500 -0.442 0.000 2.105 437 R HA -0.036 4.299 4.340 -0.008 0.000 0.214 437 R C 1.385 177.542 176.300 -0.238 0.000 1.091 437 R CA 1.101 56.793 56.100 -0.681 0.000 1.007 437 R CB -0.062 29.540 30.300 -1.165 0.000 0.912 437 R HN 0.087 nan 8.270 nan 0.000 0.450 438 D N -0.596 119.663 120.400 -0.235 0.000 2.289 438 D HA -0.070 4.565 4.640 -0.008 0.000 0.207 438 D C -0.011 176.380 176.300 0.152 0.000 0.966 438 D CA 0.549 54.498 54.000 -0.084 0.000 0.868 438 D CB 0.099 40.810 40.800 -0.148 0.000 0.943 438 D HN 0.107 nan 8.370 nan 0.000 0.514 439 W N 2.104 123.349 121.300 -0.092 0.000 2.375 439 W HA 0.289 4.949 4.660 0.000 0.000 0.336 439 W C 1.023 177.556 176.519 0.022 0.000 1.160 439 W CA -1.659 55.654 57.345 -0.053 0.000 1.266 439 W CB 0.281 29.693 29.460 -0.080 0.000 1.195 439 W HN -0.285 nan 8.180 nan 0.000 0.599 440 S N 0.280 116.116 115.700 0.227 0.000 2.600 440 S HA 0.088 4.553 4.470 -0.008 0.000 0.265 440 S C 0.966 175.742 174.600 0.292 0.000 1.325 440 S CA -0.050 58.258 58.200 0.180 0.000 1.002 440 S CB 0.544 63.786 63.200 0.071 0.000 0.921 440 S HN 0.572 nan 8.310 nan 0.000 0.554 441 H N 0.123 119.252 119.070 0.099 0.000 2.421 441 H HA -0.105 4.447 4.556 -0.008 0.000 0.298 441 H C 2.215 177.590 175.328 0.079 0.000 1.087 441 H CA 1.491 57.602 56.048 0.105 0.000 1.330 441 H CB 0.113 29.930 29.762 0.091 0.000 1.388 441 H HN 0.890 nan 8.280 nan 0.000 0.526 442 E N 1.401 121.702 120.200 0.169 0.000 2.038 442 E HA -0.245 4.100 4.350 -0.008 0.000 0.195 442 E C 2.384 179.004 176.600 0.032 0.000 1.000 442 E CA 1.095 57.540 56.400 0.076 0.000 0.803 442 E CB 0.084 29.805 29.700 0.033 0.000 0.750 442 E HN 0.177 nan 8.360 nan 0.000 0.448 443 R N 0.570 121.069 120.500 -0.001 0.000 2.066 443 R HA -0.072 4.263 4.340 -0.008 0.000 0.232 443 R C 2.467 178.771 176.300 0.007 0.000 1.131 443 R CA 1.390 57.414 56.100 -0.126 0.000 0.955 443 R CB -0.658 29.435 30.300 -0.345 0.000 0.851 443 R HN 0.272 nan 8.270 nan 0.000 0.432 444 L N -0.119 121.223 121.223 0.199 0.000 2.017 444 L HA -0.177 4.158 4.340 -0.008 0.000 0.208 444 L C 2.394 179.357 176.870 0.155 0.000 1.073 444 L CA 1.750 56.751 54.840 0.267 0.000 0.745 444 L CB -0.482 41.712 42.059 0.224 0.000 0.894 444 L HN 0.224 nan 8.230 nan 0.000 0.432 445 S N -0.208 115.555 115.700 0.105 0.000 2.359 445 S HA -0.247 4.218 4.470 -0.008 0.000 0.224 445 S C 2.165 176.803 174.600 0.063 0.000 1.035 445 S CA 1.364 59.610 58.200 0.077 0.000 1.018 445 S CB -0.395 62.844 63.200 0.066 0.000 0.876 445 S HN 0.526 nan 8.310 nan 0.000 0.448 446 A N 1.680 124.525 122.820 0.041 0.000 1.902 446 A HA -0.126 4.189 4.320 -0.008 0.000 0.217 446 A C 2.091 179.696 177.584 0.036 0.000 1.181 446 A CA 1.269 53.317 52.037 0.019 0.000 0.623 446 A CB -0.435 18.551 19.000 -0.023 0.000 0.818 446 A HN 0.381 nan 8.150 nan 0.000 0.443 447 E N 0.098 120.336 120.200 0.064 0.000 2.072 447 E HA -0.130 4.215 4.350 -0.008 0.000 0.191 447 E C 2.055 178.724 176.600 0.115 0.000 0.985 447 E CA 1.037 57.504 56.400 0.113 0.000 0.801 447 E CB -0.399 29.452 29.700 0.251 0.000 0.750 447 E HN 0.688 nan 8.360 nan 0.000 0.452 448 L N 0.266 121.562 121.223 0.121 0.000 2.141 448 L HA -0.090 4.245 4.340 -0.008 0.000 0.209 448 L C 2.662 179.579 176.870 0.079 0.000 1.094 448 L CA 0.789 55.698 54.840 0.115 0.000 0.763 448 L CB -0.316 41.822 42.059 0.131 0.000 0.908 448 L HN 0.010 nan 8.230 nan 0.000 0.437 449 R N 0.247 120.784 120.500 0.063 0.000 2.096 449 R HA -0.083 4.252 4.340 -0.008 0.000 0.235 449 R C 1.620 177.943 176.300 0.037 0.000 1.127 449 R CA 1.064 57.190 56.100 0.044 0.000 0.968 449 R CB -0.245 30.076 30.300 0.035 0.000 0.861 449 R HN 0.468 nan 8.270 nan 0.000 0.440 453 L N 2.421 123.663 121.223 0.033 0.000 2.426 453 L HA 0.150 4.485 4.340 -0.008 0.000 0.271 453 L C 1.191 178.082 176.870 0.034 0.000 1.169 453 L CA 0.421 55.284 54.840 0.039 0.000 0.836 453 L CB 0.532 42.627 42.059 0.060 0.000 1.112 453 L HN 0.186 nan 8.230 nan 0.000 0.465 454 T N -1.020 113.552 114.554 0.030 0.000 2.788 454 T HA 0.154 4.499 4.350 -0.008 0.000 0.287 454 T C 0.889 175.608 174.700 0.032 0.000 1.007 454 T CA -0.480 61.636 62.100 0.027 0.000 1.005 454 T CB 0.556 69.437 68.868 0.022 0.000 1.012 454 T HN 0.629 nan 8.240 nan 0.000 0.530 455 Q N 0.481 120.298 119.800 0.029 0.000 2.096 455 Q HA -0.107 4.228 4.340 -0.008 0.000 0.204 455 Q C 2.714 178.733 176.000 0.032 0.000 0.982 455 Q CA 1.594 57.416 55.803 0.031 0.000 0.850 455 Q CB -0.640 28.115 28.738 0.027 0.000 0.901 455 Q HN 0.899 nan 8.270 nan 0.000 0.422 456 A N 1.048 123.885 122.820 0.028 0.000 1.902 456 A HA -0.262 4.053 4.320 -0.008 0.000 0.217 456 A C 1.994 179.597 177.584 0.031 0.000 1.181 456 A CA 1.557 53.611 52.037 0.028 0.000 0.623 456 A CB -0.479 18.535 19.000 0.024 0.000 0.818 456 A HN 0.353 nan 8.150 nan 0.000 0.443 457 Q N -0.630 119.191 119.800 0.034 0.000 2.084 457 Q HA -0.095 4.240 4.340 -0.008 0.000 0.202 457 Q C 2.055 178.084 176.000 0.049 0.000 0.978 457 Q CA 1.509 57.337 55.803 0.041 0.000 0.844 457 Q CB -0.303 28.461 28.738 0.043 0.000 0.898 457 Q HN 0.748 nan 8.270 nan 0.000 0.426 458 I N 0.423 121.023 120.570 0.049 0.000 2.226 458 I HA -0.296 3.869 4.170 -0.008 0.000 0.245 458 I C 2.137 178.276 176.117 0.037 0.000 1.100 458 I CA 1.128 62.460 61.300 0.053 0.000 1.374 458 I CB -0.237 37.794 38.000 0.052 0.000 1.057 458 I HN 0.205 nan 8.210 nan 0.000 0.413 459 I N -0.071 120.519 120.570 0.034 0.000 2.208 459 I HA -0.338 3.827 4.170 -0.008 0.000 0.245 459 I C 2.776 178.909 176.117 0.027 0.000 1.097 459 I CA 1.492 62.810 61.300 0.030 0.000 1.363 459 I CB -0.352 37.669 38.000 0.035 0.000 1.051 459 I HN 0.218 nan 8.210 nan 0.000 0.413 460 S N 0.303 116.021 115.700 0.029 0.000 2.368 460 S HA -0.137 4.328 4.470 -0.008 0.000 0.225 460 S C 2.103 176.717 174.600 0.024 0.000 1.030 460 S CA 1.472 59.688 58.200 0.026 0.000 0.999 460 S CB -0.235 62.981 63.200 0.028 0.000 0.844 460 S HN 0.231 nan 8.310 nan 0.000 0.459 461 V N 2.231 122.165 119.914 0.034 0.000 2.295 461 V HA -0.127 3.988 4.120 -0.008 0.000 0.246 461 V C 2.420 178.533 176.094 0.032 0.000 1.049 461 V CA 1.828 64.153 62.300 0.042 0.000 1.024 461 V CB -0.731 31.155 31.823 0.104 0.000 0.648 461 V HN 0.482 nan 8.190 nan 0.000 0.447 462 L N 0.085 121.299 121.223 -0.014 0.000 2.131 462 L HA -0.203 4.132 4.340 -0.008 0.000 0.210 462 L C 2.361 179.218 176.870 -0.021 0.000 1.092 462 L CA 1.942 56.698 54.840 -0.140 0.000 0.759 462 L CB -0.706 41.175 42.059 -0.298 0.000 0.903 462 L HN 0.419 nan 8.230 nan 0.000 0.435 463 D N -0.255 120.160 120.400 0.024 0.000 2.117 463 D HA -0.168 4.467 4.640 -0.008 0.000 0.197 463 D C 2.225 178.548 176.300 0.038 0.000 0.987 463 D CA 1.481 55.510 54.000 0.049 0.000 0.829 463 D CB 0.182 41.003 40.800 0.034 0.000 0.961 463 D HN 0.085 nan 8.370 nan 0.000 0.460 464 S N -1.058 114.652 115.700 0.017 0.000 2.368 464 S HA -0.165 4.300 4.470 -0.008 0.000 0.225 464 S C 2.313 176.913 174.600 -0.001 0.000 1.030 464 S CA 1.000 59.193 58.200 -0.012 0.000 0.999 464 S CB -0.502 62.677 63.200 -0.035 0.000 0.844 464 S HN 0.484 nan 8.310 nan 0.000 0.459 465 C N 1.578 120.934 119.300 0.092 0.000 2.413 465 C HA -0.087 4.368 4.460 -0.008 0.000 0.276 465 C C 2.904 178.037 174.990 0.239 0.000 1.236 465 C CA 0.708 59.874 59.018 0.247 0.000 1.735 465 C CB -1.242 26.688 27.740 0.316 0.000 2.031 465 C HN 0.590 nan 8.230 nan 0.000 0.474 466 Q N 1.262 121.198 119.800 0.227 0.000 2.135 466 Q HA -0.184 4.151 4.340 -0.008 0.000 0.204 466 Q C 1.868 177.920 176.000 0.087 0.000 0.981 466 Q CA 1.627 57.554 55.803 0.205 0.000 0.856 466 Q CB -0.272 28.591 28.738 0.208 0.000 0.902 466 Q HN 0.636 nan 8.270 nan 0.000 0.425 467 K N -1.141 119.272 120.400 0.022 0.000 2.486 467 K HA 0.015 4.330 4.320 -0.008 0.000 0.194 467 K C 0.919 177.441 176.600 -0.130 0.000 1.033 467 K CA 0.513 56.776 56.287 -0.040 0.000 1.004 467 K CB 0.030 32.503 32.500 -0.046 0.000 0.798 467 K HN 0.452 nan 8.250 nan 0.000 0.495 468 G N 1.901 110.555 108.800 -0.243 0.000 2.143 468 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.248 468 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.248 468 G C -0.336 174.024 174.900 -0.901 0.000 0.991 468 G CA 0.026 44.751 45.100 -0.624 0.000 0.689 468 G HN 0.439 nan 8.290 nan 0.000 0.522 469 E N 0.339 120.201 120.200 -0.563 0.000 2.201 469 E HA 0.392 4.737 4.350 -0.008 0.000 0.272 469 E C 0.857 177.294 176.600 -0.272 0.000 1.228 469 E CA -0.774 55.423 56.400 -0.339 0.000 1.305 469 E CB 0.002 29.605 29.700 -0.161 0.000 1.381 469 E HN 0.535 nan 8.360 nan 0.000 0.475 470 Y N 0.173 120.491 120.300 0.030 0.000 2.181 470 Y HA -0.245 4.300 4.550 -0.008 0.000 0.288 470 Y C 2.920 178.766 175.900 -0.090 0.000 1.146 470 Y CA 1.577 59.680 58.100 0.005 0.000 1.164 470 Y CB -0.988 37.524 38.460 0.087 0.000 0.982 470 Y HN 0.358 nan 8.280 nan 0.000 0.515 471 T N -2.016 112.613 114.554 0.125 0.000 2.951 471 T HA -0.100 4.245 4.350 -0.008 0.000 0.268 471 T C 1.866 176.603 174.700 0.063 0.000 1.073 471 T CA 1.189 63.336 62.100 0.078 0.000 1.134 471 T CB -0.714 68.255 68.868 0.169 0.000 0.884 471 T HN 0.350 nan 8.240 nan 0.000 0.479 472 I N 1.639 122.287 120.570 0.129 0.000 2.286 472 I HA -0.027 4.138 4.170 -0.008 0.000 0.245 472 I C 3.214 179.288 176.117 -0.071 0.000 1.104 472 I CA 1.016 62.371 61.300 0.093 0.000 1.397 472 I CB -0.632 37.392 38.000 0.039 0.000 1.072 472 I HN 0.330 nan 8.210 nan 0.000 0.417 473 A N -0.075 122.625 122.820 -0.200 0.000 1.908 473 A HA -0.298 4.017 4.320 -0.008 0.000 0.218 473 A C 2.540 179.737 177.584 -0.645 0.000 1.181 473 A CA 2.014 53.820 52.037 -0.386 0.000 0.627 473 A CB -1.354 17.371 19.000 -0.458 0.000 0.818 473 A HN 0.600 nan 8.150 nan 0.000 0.445 474 C N -1.086 117.734 119.300 -0.800 0.000 2.429 474 C HA -0.072 4.383 4.460 -0.008 0.000 0.277 474 C C 2.977 177.989 174.990 0.037 0.000 1.262 474 C CA 1.921 60.662 59.018 -0.462 0.000 1.733 474 C CB -1.498 26.138 27.740 -0.174 0.000 2.010 474 C HN 0.617 nan 8.230 nan 0.000 0.483 475 T N 0.452 114.989 114.554 -0.029 0.000 2.746 475 T HA -0.157 4.188 4.350 -0.008 0.000 0.267 475 T C 1.833 176.591 174.700 0.097 0.000 1.039 475 T CA 1.525 63.637 62.100 0.019 0.000 1.142 475 T CB -0.227 68.609 68.868 -0.053 0.000 0.866 475 T HN 0.627 nan 8.240 nan 0.000 0.444 476 K N 0.503 120.930 120.400 0.046 0.000 2.032 476 K HA -0.060 4.255 4.320 -0.008 0.000 0.209 476 K C 2.316 178.990 176.600 0.124 0.000 1.048 476 K CA 1.043 57.370 56.287 0.067 0.000 0.927 476 K CB -0.456 32.059 32.500 0.025 0.000 0.712 476 K HN 0.136 nan 8.250 nan 0.000 0.441 477 V N 1.084 121.089 119.914 0.153 0.000 2.343 477 V HA -0.249 3.866 4.120 -0.008 0.000 0.247 477 V C 1.930 178.198 176.094 0.290 0.000 1.051 477 V CA 1.689 64.137 62.300 0.248 0.000 1.036 477 V CB -0.500 31.548 31.823 0.376 0.000 0.654 477 V HN 0.240 nan 8.190 nan 0.000 0.451 478 F N 0.970 121.030 119.950 0.184 0.000 2.069 478 F HA -0.139 4.383 4.527 -0.009 0.000 0.298 478 F C 1.627 177.499 175.800 0.120 0.000 1.113 478 F CA 1.443 59.459 58.000 0.027 0.000 1.214 478 F CB -0.063 38.703 39.000 -0.390 0.000 0.978 478 F HN 0.202 nan 8.300 nan 0.000 0.474 496 H N 2.121 121.145 119.070 -0.077 0.000 2.767 496 H HA 0.635 5.186 4.556 -0.009 0.000 0.316 496 H C -0.230 175.059 175.328 -0.064 0.000 1.059 496 H CA -0.338 55.672 56.048 -0.063 0.000 1.461 496 H CB 0.242 29.982 29.762 -0.037 0.000 1.475 496 H HN 0.636 nan 8.280 nan 0.000 0.531 497 I N 4.564 124.753 120.570 -0.635 0.000 2.336 497 I HA 0.369 4.534 4.170 -0.008 0.000 0.292 497 I C 0.226 176.118 176.117 -0.376 0.000 0.991 497 I CA -0.331 60.743 61.300 -0.376 0.000 1.227 497 I CB 1.723 39.566 38.000 -0.261 0.000 1.366 497 I HN 0.795 nan 8.210 nan 0.000 0.466 498 A N 5.580 128.345 122.820 -0.091 0.000 2.676 498 A HA 0.325 4.640 4.320 -0.008 0.000 0.258 498 A C -0.523 177.157 177.584 0.160 0.000 0.898 498 A CA -0.104 51.954 52.037 0.035 0.000 1.087 498 A CB -0.071 18.998 19.000 0.116 0.000 1.214 498 A HN 0.716 nan 8.150 nan 0.000 0.474 499 H N -0.127 118.992 119.070 0.083 0.000 3.099 499 H HA 0.270 4.821 4.556 -0.008 0.000 0.342 499 H C -2.856 172.584 175.328 0.187 0.000 1.054 499 H CA -1.112 55.017 56.048 0.135 0.000 1.328 499 H CB 2.496 32.329 29.762 0.118 0.000 1.876 499 H HN 0.007 nan 8.280 nan 0.000 0.495 500 P HA -0.089 nan 4.420 nan 0.000 0.218 500 P C 0.757 178.461 177.300 0.673 0.000 1.148 500 P CA 1.311 64.654 63.100 0.406 0.000 0.822 500 P CB 0.543 32.367 31.700 0.208 0.000 0.784 501 N N -1.012 118.135 118.700 0.746 0.000 2.244 501 N HA -0.097 4.638 4.740 -0.008 0.000 0.183 501 N C 1.498 177.161 175.510 0.255 0.000 1.016 501 N CA 0.407 53.677 53.050 0.367 0.000 0.866 501 N CB -0.749 37.746 38.487 0.013 0.000 0.980 501 N HN 0.041 nan 8.380 nan 0.000 0.430 502 L N -0.447 120.877 121.223 0.168 0.000 2.109 502 L HA -0.040 4.295 4.340 -0.008 0.000 0.207 502 L C 1.808 178.763 176.870 0.141 0.000 1.086 502 L CA 1.415 56.302 54.840 0.079 0.000 0.760 502 L CB -0.703 41.364 42.059 0.012 0.000 0.910 502 L HN 0.227 nan 8.230 nan 0.000 0.437 503 Y N -1.065 119.316 120.300 0.135 0.000 2.145 503 Y HA -0.342 4.204 4.550 -0.008 0.000 0.286 503 Y C 2.386 178.483 175.900 0.328 0.000 1.145 503 Y CA 2.195 60.391 58.100 0.159 0.000 1.148 503 Y CB -0.360 38.262 38.460 0.269 0.000 0.981 503 Y HN 0.301 nan 8.280 nan 0.000 0.507 504 F N 1.163 121.453 119.950 0.566 0.000 2.102 504 F HA -0.222 4.300 4.527 -0.009 0.000 0.298 504 F C 2.239 178.197 175.800 0.264 0.000 1.105 504 F CA 2.009 60.299 58.000 0.483 0.000 1.239 504 F CB -0.380 38.930 39.000 0.516 0.000 0.991 504 F HN 0.017 nan 8.300 nan 0.000 0.474 505 E N 0.542 120.892 120.200 0.250 0.000 2.077 505 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 505 E C 2.402 178.975 176.600 -0.045 0.000 0.989 505 E CA 1.276 57.709 56.400 0.054 0.000 0.800 505 E CB -0.460 29.291 29.700 0.085 0.000 0.746 505 E HN 0.497 nan 8.360 nan 0.000 0.452 506 R N 0.286 120.764 120.500 -0.037 0.000 2.075 506 R HA -0.051 4.284 4.340 -0.008 0.000 0.232 506 R C 2.590 178.918 176.300 0.048 0.000 1.126 506 R CA 1.297 57.353 56.100 -0.073 0.000 0.963 506 R CB -0.393 29.701 30.300 -0.344 0.000 0.858 506 R HN 0.031 nan 8.270 nan 0.000 0.435 507 S N 0.407 116.170 115.700 0.106 0.000 2.356 507 S HA -0.111 4.354 4.470 -0.008 0.000 0.223 507 S C 2.003 176.556 174.600 -0.078 0.000 1.032 507 S CA 1.016 59.202 58.200 -0.024 0.000 1.005 507 S CB -0.007 63.256 63.200 0.105 0.000 0.867 507 S HN 0.183 nan 8.310 nan 0.000 0.449 508 R N 0.877 121.234 120.500 -0.238 0.000 2.096 508 R HA -0.005 4.330 4.340 -0.008 0.000 0.235 508 R C 2.461 178.686 176.300 -0.125 0.000 1.127 508 R CA 1.399 57.337 56.100 -0.270 0.000 0.968 508 R CB -0.857 29.171 30.300 -0.454 0.000 0.861 508 R HN 0.633 nan 8.270 nan 0.000 0.440 509 Q N 0.056 119.803 119.800 -0.087 0.000 2.167 509 Q HA -0.033 4.302 4.340 -0.008 0.000 0.202 509 Q C 2.106 178.091 176.000 -0.025 0.000 0.970 509 Q CA 0.906 56.681 55.803 -0.046 0.000 0.855 509 Q CB 0.024 28.740 28.738 -0.037 0.000 0.911 509 Q HN 0.293 nan 8.270 nan 0.000 0.438 510 L N 0.203 121.419 121.223 -0.011 0.000 2.313 510 L HA -0.048 4.287 4.340 -0.008 0.000 0.214 510 L C 1.533 178.408 176.870 0.009 0.000 1.119 510 L CA 0.130 54.979 54.840 0.015 0.000 0.809 510 L CB -0.116 41.974 42.059 0.051 0.000 0.933 510 L HN 0.282 nan 8.230 nan 0.000 0.449 511 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 511 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 511 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 511 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 511 Q HN 0.000 nan 8.270 nan 0.000 0.481