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 3k2j_1_B DATA FIRST_RESID 342 DATA SEQUENCE GVDLGTENLY FQSMQLYDTV RSCRNNQGQL IAEPFYHLPS KKKYPDYYQQ DATA SEQUENCE IKMPISLQQI RTKLKNQEYE TLDHLECDLN LMFENAKRYN VPNSAIYKRV DATA SEQUENCE LKLQQVMQAK KKELARRDDI E 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 342 G HA2 0.000 nan 3.960 nan 0.000 0.244 342 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 342 G C 0.000 174.902 174.900 0.003 0.000 0.946 342 G CA 0.000 45.102 45.100 0.003 0.000 0.502 343 V N 1.186 121.102 119.914 0.003 0.000 3.346 343 V HA 0.508 4.630 4.120 0.004 0.000 0.309 343 V C 0.096 176.192 176.094 0.003 0.000 1.457 343 V CA 1.074 63.376 62.300 0.003 0.000 1.069 343 V CB 0.115 31.939 31.823 0.003 0.000 0.944 343 V HN 0.449 nan 8.190 nan 0.000 0.449 344 D N -1.034 119.368 120.400 0.003 0.000 2.779 344 D HA 0.349 4.991 4.640 0.004 0.000 0.331 344 D C -1.355 174.948 176.300 0.004 0.000 1.331 344 D CA -0.518 53.484 54.000 0.004 0.000 0.866 344 D CB 1.471 42.273 40.800 0.004 0.000 1.409 344 D HN 0.093 nan 8.370 nan 0.000 0.486 345 L N 0.462 121.688 121.223 0.005 0.000 2.334 345 L HA 0.497 4.840 4.340 0.004 0.000 0.277 345 L C 1.901 178.775 176.870 0.007 0.000 1.075 345 L CA -0.308 54.535 54.840 0.005 0.000 0.804 345 L CB 1.420 43.482 42.059 0.005 0.000 1.174 345 L HN 0.793 nan 8.230 nan 0.000 0.438 346 G N 0.693 109.498 108.800 0.008 0.000 2.408 346 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 346 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 346 G C 1.440 176.347 174.900 0.012 0.000 1.150 346 G CA 1.091 46.197 45.100 0.010 0.000 0.776 346 G HN 0.896 nan 8.290 nan 0.000 0.542 347 T N 0.392 114.953 114.554 0.012 0.000 2.737 347 T HA -0.086 4.267 4.350 0.004 0.000 0.269 347 T C 2.131 176.839 174.700 0.014 0.000 1.040 347 T CA 2.059 64.168 62.100 0.014 0.000 1.142 347 T CB -0.191 68.684 68.868 0.011 0.000 0.861 347 T HN 0.313 nan 8.240 nan 0.000 0.456 348 E N 0.856 121.062 120.200 0.010 0.000 2.086 348 E HA 0.001 4.353 4.350 0.004 0.000 0.190 348 E C 2.294 178.900 176.600 0.010 0.000 0.975 348 E CA 0.374 56.779 56.400 0.009 0.000 0.813 348 E CB -0.170 29.534 29.700 0.006 0.000 0.768 348 E HN 0.600 nan 8.360 nan 0.000 0.457 349 N N -0.041 118.665 118.700 0.010 0.000 2.166 349 N HA -0.194 4.548 4.740 0.004 0.000 0.186 349 N C 2.027 177.545 175.510 0.013 0.000 1.019 349 N CA 1.624 54.681 53.050 0.010 0.000 0.856 349 N CB -0.100 38.393 38.487 0.009 0.000 0.993 349 N HN 0.220 nan 8.380 nan 0.000 0.426 350 L N 0.571 121.803 121.223 0.016 0.000 2.042 350 L HA -0.175 4.167 4.340 0.004 0.000 0.210 350 L C 2.974 179.857 176.870 0.023 0.000 1.076 350 L CA 2.650 57.502 54.840 0.021 0.000 0.749 350 L CB -2.600 39.476 42.059 0.028 0.000 0.893 350 L HN 0.495 nan 8.230 nan 0.000 0.432 351 Y N -1.850 118.463 120.300 0.022 0.000 2.274 351 Y HA 0.039 4.591 4.550 0.004 0.000 0.290 351 Y C 2.826 178.733 175.900 0.012 0.000 1.145 351 Y CA 2.848 60.960 58.100 0.019 0.000 1.203 351 Y CB -1.517 36.951 38.460 0.013 0.000 0.984 351 Y HN 0.882 nan 8.280 nan 0.000 0.533 352 F N 0.133 120.090 119.950 0.011 0.000 2.113 352 F HA -0.176 4.353 4.527 0.004 0.000 0.297 352 F C 2.341 178.149 175.800 0.015 0.000 1.103 352 F CA 1.784 59.791 58.000 0.012 0.000 1.248 352 F CB -1.352 37.654 39.000 0.010 0.000 0.999 352 F HN 0.406 nan 8.300 nan 0.000 0.475 353 Q N -0.043 119.765 119.800 0.013 0.000 2.096 353 Q HA -0.181 4.161 4.340 0.004 0.000 0.204 353 Q C 2.520 178.525 176.000 0.009 0.000 0.982 353 Q CA 1.751 57.561 55.803 0.011 0.000 0.850 353 Q CB -0.464 28.279 28.738 0.009 0.000 0.901 353 Q HN 0.665 nan 8.270 nan 0.000 0.422 354 S N 0.714 116.416 115.700 0.005 0.000 2.359 354 S HA -0.194 4.278 4.470 0.004 0.000 0.224 354 S C 1.827 176.435 174.600 0.013 0.000 1.035 354 S CA 1.398 59.591 58.200 -0.011 0.000 1.018 354 S CB -0.215 62.980 63.200 -0.010 0.000 0.876 354 S HN 0.261 nan 8.310 nan 0.000 0.448 355 M N 1.604 121.217 119.600 0.022 0.000 2.213 355 M HA -0.073 4.410 4.480 0.004 0.000 0.263 355 M C 1.992 178.354 176.300 0.103 0.000 1.062 355 M CA 1.448 56.779 55.300 0.052 0.000 1.105 355 M CB -0.488 32.125 32.600 0.022 0.000 1.385 355 M HN 0.241 nan 8.290 nan 0.000 0.417 356 Q N -0.948 118.888 119.800 0.061 0.000 2.083 356 Q HA -0.160 4.183 4.340 0.004 0.000 0.198 356 Q C 1.990 178.021 176.000 0.053 0.000 0.969 356 Q CA 1.452 57.286 55.803 0.052 0.000 0.838 356 Q CB -0.300 28.456 28.738 0.029 0.000 0.900 356 Q HN 0.471 nan 8.270 nan 0.000 0.436 357 L N 0.035 121.284 121.223 0.044 0.000 2.012 357 L HA -0.227 4.116 4.340 0.004 0.000 0.210 357 L C 2.155 179.059 176.870 0.057 0.000 1.073 357 L CA 1.902 56.761 54.840 0.032 0.000 0.748 357 L CB -0.905 41.156 42.059 0.004 0.000 0.891 357 L HN 0.276 nan 8.230 nan 0.000 0.431 358 Y N 0.115 120.385 120.300 -0.051 0.000 2.165 358 Y HA -0.269 4.283 4.550 0.004 0.000 0.286 358 Y C 2.212 178.105 175.900 -0.012 0.000 1.155 358 Y CA 2.141 60.214 58.100 -0.044 0.000 1.164 358 Y CB -0.311 38.116 38.460 -0.054 0.000 0.978 358 Y HN 0.320 nan 8.280 nan 0.000 0.513 359 D N -0.755 119.674 120.400 0.047 0.000 2.117 359 D HA -0.136 4.507 4.640 0.004 0.000 0.198 359 D C 2.109 178.361 176.300 -0.080 0.000 0.982 359 D CA 1.855 55.828 54.000 -0.045 0.000 0.828 359 D CB -0.355 40.481 40.800 0.060 0.000 0.967 359 D HN 0.381 nan 8.370 nan 0.000 0.464 360 T N 0.628 115.162 114.554 -0.033 0.000 2.720 360 T HA -0.104 4.249 4.350 0.004 0.000 0.268 360 T C 2.218 176.900 174.700 -0.030 0.000 1.037 360 T CA 0.771 62.858 62.100 -0.021 0.000 1.144 360 T CB -0.220 68.646 68.868 -0.004 0.000 0.864 360 T HN -0.024 nan 8.240 nan 0.000 0.444 361 V N 1.280 121.163 119.914 -0.051 0.000 2.244 361 V HA -0.126 3.996 4.120 0.004 0.000 0.244 361 V C 2.596 178.671 176.094 -0.032 0.000 1.042 361 V CA 1.802 64.092 62.300 -0.016 0.000 1.006 361 V CB -0.599 31.229 31.823 0.009 0.000 0.641 361 V HN 0.342 nan 8.190 nan 0.000 0.446 362 R N 0.982 121.371 120.500 -0.185 0.000 2.103 362 R HA -0.182 4.161 4.340 0.004 0.000 0.242 362 R C 2.044 178.367 176.300 0.038 0.000 1.142 362 R CA 2.093 58.117 56.100 -0.127 0.000 0.960 362 R CB -0.278 29.732 30.300 -0.484 0.000 0.858 362 R HN 0.637 nan 8.270 nan 0.000 0.439 363 S N -1.076 114.614 115.700 -0.017 0.000 2.572 363 S HA 0.089 4.562 4.470 0.004 0.000 0.228 363 S C 0.464 175.079 174.600 0.025 0.000 0.963 363 S CA -0.606 57.607 58.200 0.022 0.000 0.939 363 S CB -0.478 62.721 63.200 -0.000 0.000 0.804 363 S HN 0.371 nan 8.310 nan 0.000 0.480 364 C N 3.143 122.457 119.300 0.024 0.000 2.596 364 C HA 0.395 4.858 4.460 0.004 0.000 0.414 364 C C 0.664 175.665 174.990 0.018 0.000 1.396 364 C CA -0.160 58.868 59.018 0.016 0.000 1.698 364 C CB -1.015 26.733 27.740 0.015 0.000 2.572 364 C HN 0.624 nan 8.230 nan 0.000 0.604 365 R N 4.039 124.545 120.500 0.009 0.000 2.778 365 R HA 0.416 4.759 4.340 0.004 0.000 0.277 365 R C -0.068 176.232 176.300 0.000 0.000 0.977 365 R CA -0.576 55.528 56.100 0.007 0.000 0.950 365 R CB 1.354 31.659 30.300 0.009 0.000 1.165 365 R HN 0.898 nan 8.270 nan 0.000 0.474 366 N N 0.666 119.365 118.700 -0.002 0.000 2.374 366 N HA 0.019 4.762 4.740 0.004 0.000 0.284 366 N C 0.977 176.485 175.510 -0.004 0.000 1.280 366 N CA 0.226 53.273 53.050 -0.005 0.000 0.963 366 N CB -0.518 37.965 38.487 -0.006 0.000 1.141 366 N HN 0.578 nan 8.380 nan 0.000 0.565 367 N N -0.660 118.037 118.700 -0.004 0.000 2.069 367 N HA -0.236 4.507 4.740 0.004 0.000 0.191 367 N C 1.710 177.219 175.510 -0.002 0.000 1.031 367 N CA 2.164 55.212 53.050 -0.003 0.000 0.852 367 N CB -1.144 37.341 38.487 -0.004 0.000 1.018 367 N HN 0.753 nan 8.380 nan 0.000 0.423 368 Q N -1.829 117.969 119.800 -0.002 0.000 2.084 368 Q HA 0.144 4.487 4.340 0.004 0.000 0.202 368 Q C 1.457 177.457 176.000 0.000 0.000 0.978 368 Q CA 1.235 57.037 55.803 -0.001 0.000 0.844 368 Q CB 0.105 28.841 28.738 -0.003 0.000 0.898 368 Q HN 0.861 nan 8.270 nan 0.000 0.426 369 G N -1.915 106.885 108.800 0.000 0.000 2.151 369 G HA2 -0.163 3.800 3.960 0.004 0.000 0.140 369 G HA3 -0.163 3.800 3.960 0.004 0.000 0.140 369 G C -0.068 174.834 174.900 0.004 0.000 1.020 369 G CA 0.003 45.105 45.100 0.003 0.000 0.688 369 G HN 0.482 nan 8.290 nan 0.000 0.500 370 Q N -0.085 119.715 119.800 -0.001 0.000 2.260 370 Q HA 0.833 5.175 4.340 0.004 0.000 0.238 370 Q C 0.356 176.353 176.000 -0.005 0.000 0.948 370 Q CA -0.306 55.494 55.803 -0.004 0.000 0.895 370 Q CB 0.701 29.431 28.738 -0.013 0.000 1.218 370 Q HN 0.828 nan 8.270 nan 0.000 0.470 371 L N 2.332 123.550 121.223 -0.009 0.000 2.312 371 L HA 0.329 4.671 4.340 0.004 0.000 0.287 371 L C 2.054 178.898 176.870 -0.043 0.000 1.091 371 L CA -0.019 54.818 54.840 -0.005 0.000 0.846 371 L CB 0.199 42.273 42.059 0.024 0.000 1.219 371 L HN 0.953 nan 8.230 nan 0.000 0.439 372 I N 2.039 122.602 120.570 -0.012 0.000 2.657 372 I HA -0.166 4.007 4.170 0.004 0.000 0.261 372 I C 2.157 178.286 176.117 0.020 0.000 1.212 372 I CA 2.105 63.405 61.300 -0.000 0.000 1.453 372 I CB -0.966 37.048 38.000 0.025 0.000 1.092 372 I HN 0.811 nan 8.210 nan 0.000 0.452 373 A N -1.300 121.523 122.820 0.006 0.000 2.308 373 A HA 0.154 4.476 4.320 0.004 0.000 0.217 373 A C 1.938 179.308 177.584 -0.357 0.000 1.216 373 A CA 0.618 52.718 52.037 0.103 0.000 0.864 373 A CB -0.519 18.617 19.000 0.227 0.000 0.902 373 A HN 0.695 nan 8.150 nan 0.000 0.499 374 E N 0.498 120.279 120.200 -0.698 0.000 2.097 374 E HA -0.165 4.188 4.350 0.004 0.000 0.196 374 E C -0.839 175.279 176.600 -0.803 0.000 1.000 374 E CA 1.471 57.153 56.400 -1.196 0.000 0.804 374 E CB -0.577 28.736 29.700 -0.644 0.000 0.740 374 E HN 0.449 nan 8.360 nan 0.000 0.454 375 P HA -0.125 nan 4.420 nan 0.000 0.231 375 P C 0.180 176.986 177.300 -0.823 0.000 1.158 375 P CA 1.100 63.758 63.100 -0.737 0.000 0.763 375 P CB -0.063 31.104 31.700 -0.888 0.000 0.805 376 F N -4.211 115.660 119.950 -0.131 0.000 2.653 376 F HA 0.200 4.730 4.527 0.003 0.000 0.304 376 F C 1.763 177.607 175.800 0.072 0.000 1.092 376 F CA -0.336 57.651 58.000 -0.022 0.000 1.279 376 F CB -0.702 38.309 39.000 0.018 0.000 1.044 376 F HN -0.171 nan 8.300 nan 0.000 0.564 377 Y N -0.069 120.207 120.300 -0.041 0.000 2.293 377 Y HA -0.058 4.494 4.550 0.004 0.000 0.291 377 Y C 1.065 176.662 175.900 -0.505 0.000 1.137 377 Y CA 0.670 58.634 58.100 -0.227 0.000 1.202 377 Y CB -0.654 37.672 38.460 -0.223 0.000 0.990 377 Y HN 0.053 nan 8.280 nan 0.000 0.537 378 H N -1.633 117.541 119.070 0.173 0.000 2.961 378 H HA 0.310 4.869 4.556 0.004 0.000 0.371 378 H C -0.419 174.931 175.328 0.037 0.000 1.190 378 H CA -1.139 54.968 56.048 0.097 0.000 1.138 378 H CB 1.493 31.301 29.762 0.076 0.000 1.816 378 H HN -0.130 nan 8.280 nan 0.000 0.551 379 L N 2.572 123.897 121.223 0.170 0.000 2.483 379 L HA 0.102 4.444 4.340 0.004 0.000 0.275 379 L C -1.770 175.104 176.870 0.007 0.000 1.220 379 L CA -1.429 53.453 54.840 0.071 0.000 0.833 379 L CB -0.122 42.042 42.059 0.174 0.000 1.102 379 L HN 0.308 nan 8.230 nan 0.000 0.490 380 P HA 0.095 nan 4.420 nan 0.000 0.270 380 P C -0.348 177.029 177.300 0.127 0.000 1.223 380 P CA -0.177 62.810 63.100 -0.187 0.000 0.785 380 P CB 0.393 31.700 31.700 -0.656 0.000 0.923 381 S N 0.733 116.570 115.700 0.229 0.000 2.563 381 S HA 0.350 4.822 4.470 0.004 0.000 0.284 381 S C 1.379 176.155 174.600 0.292 0.000 1.331 381 S CA 0.631 58.967 58.200 0.227 0.000 1.047 381 S CB -0.264 63.050 63.200 0.189 0.000 0.859 381 S HN 0.488 nan 8.310 nan 0.000 0.514 382 K N 0.796 121.271 120.400 0.125 0.000 2.242 382 K HA 0.552 4.874 4.320 0.004 0.000 0.200 382 K C 1.507 178.120 176.600 0.022 0.000 1.050 382 K CA 2.396 58.676 56.287 -0.010 0.000 0.981 382 K CB -1.472 30.879 32.500 -0.248 0.000 0.795 382 K HN 2.200 nan 8.250 nan 0.000 0.477 383 K N -2.604 117.807 120.400 0.019 0.000 8.067 383 K HA 0.055 4.378 4.320 0.004 0.000 0.188 383 K C 2.057 178.649 176.600 -0.014 0.000 1.601 383 K CA 2.168 58.462 56.287 0.012 0.000 0.928 383 K CB -2.024 30.504 32.500 0.046 0.000 0.360 383 K HN 1.166 nan 8.250 nan 0.000 0.417 384 K N -0.182 120.192 120.400 -0.043 0.000 2.296 384 K HA 0.396 4.719 4.320 0.004 0.000 0.200 384 K C 1.353 177.702 176.600 -0.419 0.000 1.048 384 K CA 2.192 58.303 56.287 -0.293 0.000 0.966 384 K CB 0.002 32.212 32.500 -0.484 0.000 0.754 384 K HN 1.040 nan 8.250 nan 0.000 0.466 385 Y N -0.113 120.261 120.300 0.123 0.000 2.577 385 Y HA 0.202 4.755 4.550 0.004 0.000 0.307 385 Y C -1.820 174.245 175.900 0.275 0.000 0.940 385 Y CA -2.190 56.014 58.100 0.175 0.000 1.132 385 Y CB 1.521 40.051 38.460 0.117 0.000 1.184 385 Y HN 0.086 nan 8.280 nan 0.000 0.611 386 P HA -0.221 nan 4.420 nan 0.000 0.219 386 P C 1.167 178.664 177.300 0.327 0.000 1.146 386 P CA 1.724 65.014 63.100 0.318 0.000 0.808 386 P CB 0.515 32.315 31.700 0.166 0.000 0.779 387 D N -0.604 119.979 120.400 0.305 0.000 2.157 387 D HA -0.273 4.370 4.640 0.004 0.000 0.191 387 D C 2.001 178.510 176.300 0.349 0.000 1.004 387 D CA 1.291 55.477 54.000 0.309 0.000 0.854 387 D CB -0.941 40.068 40.800 0.347 0.000 0.936 387 D HN 0.125 nan 8.370 nan 0.000 0.446 388 Y N -0.682 119.743 120.300 0.208 0.000 2.128 388 Y HA -0.257 4.294 4.550 0.003 0.000 0.284 388 Y C 1.724 177.504 175.900 -0.200 0.000 1.154 388 Y CA 1.830 59.830 58.100 -0.166 0.000 1.149 388 Y CB -0.452 37.661 38.460 -0.579 0.000 0.976 388 Y HN 0.114 nan 8.280 nan 0.000 0.505 389 Y N 0.078 120.477 120.300 0.165 0.000 2.439 389 Y HA -0.144 4.409 4.550 0.006 0.000 0.292 389 Y C 2.428 178.348 175.900 0.034 0.000 1.130 389 Y CA 1.258 59.407 58.100 0.081 0.000 1.254 389 Y CB -0.374 38.166 38.460 0.133 0.000 1.000 389 Y HN 0.227 nan 8.280 nan 0.000 0.554 390 Q N -0.307 119.599 119.800 0.177 0.000 2.172 390 Q HA -0.217 4.126 4.340 0.004 0.000 0.200 390 Q C 2.115 178.147 176.000 0.054 0.000 0.964 390 Q CA 1.340 57.211 55.803 0.113 0.000 0.855 390 Q CB 0.005 28.811 28.738 0.114 0.000 0.918 390 Q HN 0.562 nan 8.270 nan 0.000 0.444 391 Q N -0.372 119.437 119.800 0.014 0.000 2.226 391 Q HA 0.020 4.363 4.340 0.004 0.000 0.199 391 Q C -0.052 175.880 176.000 -0.113 0.000 0.945 391 Q CA 0.186 55.978 55.803 -0.019 0.000 0.861 391 Q CB 0.763 29.530 28.738 0.049 0.000 0.953 391 Q HN 0.162 nan 8.270 nan 0.000 0.490 392 I N 1.985 122.383 120.570 -0.286 0.000 2.287 392 I HA 0.036 4.208 4.170 0.004 0.000 0.290 392 I C 0.818 176.833 176.117 -0.169 0.000 1.069 392 I CA 0.193 61.283 61.300 -0.350 0.000 1.237 392 I CB 1.167 38.672 38.000 -0.826 0.000 1.418 392 I HN -0.047 nan 8.210 nan 0.000 0.481 393 K N 4.260 124.615 120.400 -0.075 0.000 2.228 393 K HA 0.137 4.460 4.320 0.004 0.000 0.202 393 K C 0.956 177.564 176.600 0.013 0.000 1.051 393 K CA 0.882 57.164 56.287 -0.009 0.000 0.960 393 K CB -0.091 32.409 32.500 -0.001 0.000 0.743 393 K HN 0.565 nan 8.250 nan 0.000 0.458 394 M N 0.930 120.526 119.600 -0.005 0.000 2.854 394 M HA 0.284 4.767 4.480 0.004 0.000 0.203 394 M C -2.804 173.510 176.300 0.023 0.000 1.069 394 M CA -2.217 53.095 55.300 0.021 0.000 0.803 394 M CB 1.654 34.264 32.600 0.017 0.000 1.380 394 M HN -0.127 nan 8.290 nan 0.000 0.494 395 P HA 0.284 nan 4.420 nan 0.000 0.268 395 P C -0.875 176.488 177.300 0.104 0.000 1.204 395 P CA 0.067 63.219 63.100 0.086 0.000 0.768 395 P CB 0.910 32.712 31.700 0.171 0.000 0.842 396 I N 1.232 121.855 120.570 0.089 0.000 2.775 396 I HA 0.468 4.640 4.170 0.004 0.000 0.295 396 I C -0.902 175.255 176.117 0.065 0.000 1.287 396 I CA -0.305 61.038 61.300 0.071 0.000 1.029 396 I CB 1.882 39.904 38.000 0.037 0.000 1.282 396 I HN 0.512 nan 8.210 nan 0.000 0.426 397 S N 5.591 121.336 115.700 0.075 0.000 2.732 397 S HA 0.522 4.994 4.470 0.004 0.000 0.293 397 S C 0.563 175.210 174.600 0.079 0.000 1.159 397 S CA -0.912 57.342 58.200 0.090 0.000 0.847 397 S CB 1.541 64.811 63.200 0.117 0.000 1.169 397 S HN 0.665 nan 8.310 nan 0.000 0.501 398 L N 0.880 122.167 121.223 0.107 0.000 2.191 398 L HA -0.127 4.215 4.340 0.004 0.000 0.212 398 L C 2.987 179.919 176.870 0.104 0.000 1.103 398 L CA 1.520 56.440 54.840 0.133 0.000 0.769 398 L CB -0.553 41.598 42.059 0.153 0.000 0.908 398 L HN 0.850 nan 8.230 nan 0.000 0.438 399 Q N 0.139 119.950 119.800 0.018 0.000 2.014 399 Q HA -0.309 4.033 4.340 0.004 0.000 0.207 399 Q C 2.205 178.233 176.000 0.047 0.000 0.993 399 Q CA 2.180 57.987 55.803 0.006 0.000 0.850 399 Q CB 0.048 28.815 28.738 0.047 0.000 0.916 399 Q HN 0.452 nan 8.270 nan 0.000 0.417 400 Q N 0.128 119.965 119.800 0.062 0.000 2.167 400 Q HA -0.036 4.306 4.340 0.004 0.000 0.202 400 Q C 1.925 177.952 176.000 0.045 0.000 0.970 400 Q CA 1.178 57.011 55.803 0.049 0.000 0.855 400 Q CB -0.036 28.738 28.738 0.059 0.000 0.911 400 Q HN 0.461 nan 8.270 nan 0.000 0.438 401 I N 0.051 120.672 120.570 0.085 0.000 2.202 401 I HA -0.286 3.886 4.170 0.004 0.000 0.242 401 I C 2.497 178.648 176.117 0.057 0.000 1.091 401 I CA 1.047 62.431 61.300 0.140 0.000 1.368 401 I CB -0.241 37.852 38.000 0.154 0.000 1.058 401 I HN 0.171 nan 8.210 nan 0.000 0.410 402 R N 0.657 121.150 120.500 -0.011 0.000 2.094 402 R HA -0.213 4.129 4.340 0.004 0.000 0.239 402 R C 2.240 178.448 176.300 -0.153 0.000 1.137 402 R CA 2.488 58.458 56.100 -0.217 0.000 0.943 402 R CB -0.493 29.773 30.300 -0.056 0.000 0.850 402 R HN 0.246 nan 8.270 nan 0.000 0.433 403 T N 1.217 115.727 114.554 -0.074 0.000 2.746 403 T HA -0.097 4.255 4.350 0.004 0.000 0.267 403 T C 1.673 176.305 174.700 -0.112 0.000 1.039 403 T CA 1.435 63.491 62.100 -0.074 0.000 1.142 403 T CB -0.060 68.783 68.868 -0.041 0.000 0.866 403 T HN 0.326 nan 8.240 nan 0.000 0.444 404 K N 0.493 120.812 120.400 -0.136 0.000 2.057 404 K HA -0.022 4.301 4.320 0.004 0.000 0.207 404 K C 2.256 178.669 176.600 -0.312 0.000 1.049 404 K CA 0.857 56.966 56.287 -0.296 0.000 0.931 404 K CB -0.528 31.650 32.500 -0.536 0.000 0.714 404 K HN 0.183 nan 8.250 nan 0.000 0.440 405 L N 2.123 123.273 121.223 -0.121 0.000 2.012 405 L HA -0.195 4.148 4.340 0.004 0.000 0.210 405 L C 2.029 178.840 176.870 -0.098 0.000 1.073 405 L CA 1.839 56.666 54.840 -0.023 0.000 0.748 405 L CB -0.317 41.678 42.059 -0.107 0.000 0.891 405 L HN 0.023 nan 8.230 nan 0.000 0.431 406 K N -0.502 119.822 120.400 -0.127 0.000 2.103 406 K HA -0.117 4.205 4.320 0.004 0.000 0.207 406 K C 0.969 177.518 176.600 -0.085 0.000 1.048 406 K CA 1.440 57.668 56.287 -0.100 0.000 0.930 406 K CB -0.203 32.243 32.500 -0.091 0.000 0.716 406 K HN 0.357 nan 8.250 nan 0.000 0.444 407 N N 1.393 120.030 118.700 -0.105 0.000 2.346 407 N HA -0.003 4.740 4.740 0.004 0.000 0.225 407 N C -0.716 174.731 175.510 -0.105 0.000 1.144 407 N CA 0.214 53.207 53.050 -0.096 0.000 0.837 407 N CB 0.791 39.219 38.487 -0.098 0.000 1.069 407 N HN 0.118 nan 8.380 nan 0.000 0.487 408 Q N -0.262 119.480 119.800 -0.096 0.000 2.435 408 Q HA -0.237 4.105 4.340 0.004 0.000 0.286 408 Q C 0.347 176.282 176.000 -0.109 0.000 1.229 408 Q CA 0.713 56.472 55.803 -0.072 0.000 0.884 408 Q CB -1.387 27.328 28.738 -0.039 0.000 1.245 408 Q HN 0.519 nan 8.270 nan 0.000 0.488 409 E N -0.880 119.172 120.200 -0.246 0.000 2.347 409 E HA -0.116 4.236 4.350 0.004 0.000 0.196 409 E C -0.418 175.996 176.600 -0.310 0.000 1.008 409 E CA 0.536 56.742 56.400 -0.324 0.000 0.852 409 E CB 0.158 29.578 29.700 -0.467 0.000 0.783 409 E HN 0.403 nan 8.360 nan 0.000 0.505 410 Y N 2.082 122.326 120.300 -0.094 0.000 2.595 410 Y HA 0.029 4.582 4.550 0.004 0.000 0.347 410 Y C 1.363 177.274 175.900 0.019 0.000 1.025 410 Y CA -0.846 57.201 58.100 -0.087 0.000 1.295 410 Y CB 0.333 38.688 38.460 -0.175 0.000 1.147 410 Y HN 0.010 nan 8.280 nan 0.000 0.515 411 E N 0.576 120.913 120.200 0.228 0.000 2.285 411 E HA -0.036 4.316 4.350 0.004 0.000 0.194 411 E C 0.091 176.760 176.600 0.116 0.000 0.997 411 E CA 0.696 57.177 56.400 0.134 0.000 0.845 411 E CB -0.110 29.653 29.700 0.104 0.000 0.782 411 E HN 0.499 nan 8.360 nan 0.000 0.491 412 T N -2.716 111.930 114.554 0.153 0.000 2.883 412 T HA 0.424 4.777 4.350 0.004 0.000 0.296 412 T C 0.587 175.342 174.700 0.092 0.000 1.117 412 T CA -0.784 61.377 62.100 0.102 0.000 1.006 412 T CB 1.282 70.201 68.868 0.086 0.000 1.191 412 T HN -0.061 nan 8.240 nan 0.000 0.508 413 L N 1.006 122.254 121.223 0.041 0.000 2.083 413 L HA 0.065 4.408 4.340 0.004 0.000 0.209 413 L C 1.755 178.625 176.870 -0.001 0.000 1.083 413 L CA 1.977 56.817 54.840 -0.000 0.000 0.752 413 L CB -1.051 41.008 42.059 0.000 0.000 0.899 413 L HN 0.773 nan 8.230 nan 0.000 0.433 414 D N -1.926 118.495 120.400 0.035 0.000 2.149 414 D HA -0.251 4.391 4.640 0.004 0.000 0.198 414 D C 2.024 178.378 176.300 0.090 0.000 0.990 414 D CA 1.603 55.628 54.000 0.043 0.000 0.839 414 D CB -0.268 40.556 40.800 0.041 0.000 0.948 414 D HN 0.577 nan 8.370 nan 0.000 0.460 415 H N -0.390 118.690 119.070 0.017 0.000 2.353 415 H HA -0.103 4.456 4.556 0.004 0.000 0.300 415 H C 2.103 177.406 175.328 -0.041 0.000 1.090 415 H CA 0.587 56.681 56.048 0.076 0.000 1.327 415 H CB 0.000 29.894 29.762 0.219 0.000 1.383 415 H HN 0.041 nan 8.280 nan 0.000 0.508 416 L N 1.514 122.573 121.223 -0.273 0.000 2.017 416 L HA -0.166 4.177 4.340 0.004 0.000 0.208 416 L C 2.346 179.017 176.870 -0.331 0.000 1.073 416 L CA 1.976 56.358 54.840 -0.763 0.000 0.745 416 L CB -0.889 40.706 42.059 -0.773 0.000 0.894 416 L HN 0.367 nan 8.230 nan 0.000 0.432 417 E N -1.180 118.928 120.200 -0.154 0.000 2.118 417 E HA -0.256 4.096 4.350 0.004 0.000 0.195 417 E C 2.208 178.781 176.600 -0.045 0.000 0.992 417 E CA 1.608 57.963 56.400 -0.075 0.000 0.804 417 E CB -0.122 29.562 29.700 -0.026 0.000 0.741 417 E HN 0.691 nan 8.360 nan 0.000 0.458 418 C N 1.023 120.325 119.300 0.004 0.000 2.432 418 C HA -0.132 4.330 4.460 0.004 0.000 0.277 418 C C 2.231 177.230 174.990 0.015 0.000 1.249 418 C CA 0.850 59.894 59.018 0.042 0.000 1.725 418 C CB -0.824 26.990 27.740 0.123 0.000 2.028 418 C HN 0.502 nan 8.230 nan 0.000 0.477 419 D N 0.551 120.956 120.400 0.009 0.000 2.149 419 D HA -0.025 4.617 4.640 0.004 0.000 0.201 419 D C 2.119 178.323 176.300 -0.160 0.000 0.972 419 D CA 0.796 54.786 54.000 -0.017 0.000 0.835 419 D CB -0.418 40.410 40.800 0.048 0.000 0.966 419 D HN 0.409 nan 8.370 nan 0.000 0.476 420 L N 0.755 121.835 121.223 -0.239 0.000 2.042 420 L HA -0.187 4.155 4.340 0.004 0.000 0.210 420 L C 2.072 178.595 176.870 -0.579 0.000 1.076 420 L CA 0.931 55.495 54.840 -0.459 0.000 0.749 420 L CB -0.417 41.445 42.059 -0.328 0.000 0.893 420 L HN 0.017 nan 8.230 nan 0.000 0.432 421 N N 0.022 118.597 118.700 -0.207 0.000 2.120 421 N HA -0.186 4.556 4.740 0.004 0.000 0.188 421 N C 1.788 177.245 175.510 -0.087 0.000 1.024 421 N CA 1.109 54.131 53.050 -0.047 0.000 0.852 421 N CB -0.386 38.116 38.487 0.025 0.000 1.003 421 N HN 0.155 nan 8.380 nan 0.000 0.424 422 L N 1.132 122.293 121.223 -0.103 0.000 2.012 422 L HA -0.073 4.270 4.340 0.004 0.000 0.210 422 L C 2.271 179.070 176.870 -0.117 0.000 1.073 422 L CA 1.526 56.323 54.840 -0.072 0.000 0.748 422 L CB -0.630 41.407 42.059 -0.036 0.000 0.891 422 L HN 0.174 nan 8.230 nan 0.000 0.431 423 M N -1.930 117.520 119.600 -0.250 0.000 2.117 423 M HA -0.237 4.245 4.480 0.004 0.000 0.262 423 M C 2.068 178.204 176.300 -0.272 0.000 1.065 423 M CA 1.843 56.966 55.300 -0.295 0.000 1.114 423 M CB -0.164 32.144 32.600 -0.487 0.000 1.361 423 M HN 0.259 nan 8.290 nan 0.000 0.408 424 F N 0.942 120.758 119.950 -0.223 0.000 2.146 424 F HA -0.137 4.393 4.527 0.004 0.000 0.298 424 F C 2.514 178.207 175.800 -0.179 0.000 1.096 424 F CA 1.035 58.870 58.000 -0.275 0.000 1.275 424 F CB -1.128 37.713 39.000 -0.265 0.000 1.008 424 F HN 0.191 nan 8.300 nan 0.000 0.480 425 E N 0.270 120.501 120.200 0.051 0.000 2.107 425 E HA -0.135 4.218 4.350 0.004 0.000 0.191 425 E C 1.887 178.500 176.600 0.023 0.000 0.982 425 E CA 0.702 57.113 56.400 0.019 0.000 0.809 425 E CB -0.580 29.129 29.700 0.016 0.000 0.756 425 E HN 0.395 nan 8.360 nan 0.000 0.459 426 N N 1.569 120.278 118.700 0.016 0.000 2.036 426 N HA -0.175 4.567 4.740 0.004 0.000 0.195 426 N C 1.837 177.414 175.510 0.113 0.000 1.037 426 N CA 1.714 54.778 53.050 0.024 0.000 0.855 426 N CB -0.533 37.958 38.487 0.007 0.000 1.033 426 N HN 0.171 nan 8.380 nan 0.000 0.423 427 A N 1.094 124.007 122.820 0.155 0.000 1.933 427 A HA -0.126 4.196 4.320 0.004 0.000 0.218 427 A C 2.155 179.853 177.584 0.190 0.000 1.175 427 A CA 1.499 53.688 52.037 0.252 0.000 0.628 427 A CB -0.378 18.816 19.000 0.323 0.000 0.814 427 A HN 0.278 nan 8.150 nan 0.000 0.444 428 K N -0.783 119.639 120.400 0.035 0.000 2.148 428 K HA -0.081 4.241 4.320 0.004 0.000 0.204 428 K C 2.605 179.334 176.600 0.215 0.000 1.050 428 K CA 1.279 57.547 56.287 -0.032 0.000 0.942 428 K CB -0.242 32.092 32.500 -0.277 0.000 0.724 428 K HN 0.453 nan 8.250 nan 0.000 0.446 429 R N 0.277 120.866 120.500 0.148 0.000 2.092 429 R HA -0.129 4.214 4.340 0.004 0.000 0.231 429 R C 1.917 178.316 176.300 0.165 0.000 1.119 429 R CA 1.710 57.891 56.100 0.135 0.000 0.970 429 R CB -1.477 28.868 30.300 0.075 0.000 0.864 429 R HN 0.394 nan 8.270 nan 0.000 0.440 430 Y N 0.996 121.338 120.300 0.070 0.000 2.490 430 Y HA 0.250 4.802 4.550 0.003 0.000 0.285 430 Y C 0.215 176.183 175.900 0.115 0.000 1.117 430 Y CA 0.060 58.201 58.100 0.068 0.000 1.262 430 Y CB 0.549 39.061 38.460 0.086 0.000 1.043 430 Y HN 0.272 nan 8.280 nan 0.000 0.553 431 N N 0.086 118.914 118.700 0.213 0.000 2.432 431 N HA 0.371 5.114 4.740 0.004 0.000 0.292 431 N C -1.132 174.471 175.510 0.155 0.000 1.193 431 N CA -0.147 53.001 53.050 0.164 0.000 0.878 431 N CB 2.307 40.971 38.487 0.295 0.000 1.252 431 N HN -0.074 nan 8.380 nan 0.000 0.520 432 V N -1.017 118.916 119.914 0.031 0.000 2.716 432 V HA 0.371 4.494 4.120 0.004 0.000 0.304 432 V C -1.824 174.040 176.094 -0.385 0.000 1.053 432 V CA -1.610 60.617 62.300 -0.121 0.000 0.984 432 V CB 1.467 33.225 31.823 -0.109 0.000 1.021 432 V HN 0.450 nan 8.190 nan 0.000 0.467 433 P HA -0.160 nan 4.420 nan 0.000 0.217 433 P C 1.171 178.168 177.300 -0.505 0.000 1.151 433 P CA 2.004 64.431 63.100 -1.121 0.000 0.849 433 P CB -0.111 31.211 31.700 -0.629 0.000 0.787 434 N N -1.077 117.470 118.700 -0.255 0.000 2.461 434 N HA -0.033 4.709 4.740 0.004 0.000 0.188 434 N C 0.186 175.669 175.510 -0.045 0.000 1.134 434 N CA 0.206 53.187 53.050 -0.115 0.000 0.878 434 N CB -0.564 37.874 38.487 -0.083 0.000 0.972 434 N HN 0.135 nan 8.380 nan 0.000 0.456 435 S N -0.464 115.223 115.700 -0.022 0.000 2.579 435 S HA 0.476 4.949 4.470 0.004 0.000 0.275 435 S C 1.393 176.040 174.600 0.077 0.000 1.345 435 S CA -0.248 57.974 58.200 0.038 0.000 1.031 435 S CB 1.507 64.747 63.200 0.067 0.000 0.892 435 S HN 0.301 nan 8.310 nan 0.000 0.529 436 A N 2.153 125.008 122.820 0.058 0.000 1.930 436 A HA -0.006 4.317 4.320 0.004 0.000 0.217 436 A C 1.945 179.581 177.584 0.086 0.000 1.175 436 A CA 1.264 53.334 52.037 0.056 0.000 0.627 436 A CB -0.850 18.166 19.000 0.027 0.000 0.815 436 A HN 0.959 nan 8.150 nan 0.000 0.443 437 I N -2.151 118.479 120.570 0.101 0.000 2.252 437 I HA -0.217 3.956 4.170 0.004 0.000 0.245 437 I C 2.284 178.523 176.117 0.202 0.000 1.102 437 I CA 1.506 62.882 61.300 0.127 0.000 1.385 437 I CB -0.170 37.889 38.000 0.099 0.000 1.064 437 I HN 0.510 nan 8.210 nan 0.000 0.414 438 Y N 1.820 122.169 120.300 0.082 0.000 2.165 438 Y HA -0.319 4.234 4.550 0.004 0.000 0.286 438 Y C 2.419 178.337 175.900 0.031 0.000 1.155 438 Y CA 1.971 60.111 58.100 0.068 0.000 1.164 438 Y CB -0.038 38.448 38.460 0.044 0.000 0.978 438 Y HN 0.066 nan 8.280 nan 0.000 0.513 439 K N -0.396 120.162 120.400 0.264 0.000 2.097 439 K HA -0.153 4.170 4.320 0.004 0.000 0.205 439 K C 2.227 178.859 176.600 0.052 0.000 1.050 439 K CA 1.263 57.640 56.287 0.150 0.000 0.938 439 K CB -0.174 32.388 32.500 0.103 0.000 0.718 439 K HN 0.260 nan 8.250 nan 0.000 0.442 440 R N 0.650 121.186 120.500 0.060 0.000 2.081 440 R HA -0.105 4.237 4.340 0.004 0.000 0.235 440 R C 2.244 178.531 176.300 -0.021 0.000 1.131 440 R CA 1.080 57.203 56.100 0.038 0.000 0.960 440 R CB -0.305 30.048 30.300 0.089 0.000 0.856 440 R HN -0.008 nan 8.270 nan 0.000 0.436 441 V N 1.462 121.357 119.914 -0.031 0.000 2.287 441 V HA -0.283 3.839 4.120 0.004 0.000 0.248 441 V C 2.281 178.116 176.094 -0.432 0.000 1.053 441 V CA 1.784 63.919 62.300 -0.275 0.000 1.027 441 V CB -0.454 31.215 31.823 -0.256 0.000 0.646 441 V HN 0.319 nan 8.190 nan 0.000 0.447 442 L N -0.306 120.749 121.223 -0.280 0.000 2.042 442 L HA -0.244 4.098 4.340 0.004 0.000 0.210 442 L C 2.610 179.342 176.870 -0.230 0.000 1.076 442 L CA 2.112 56.811 54.840 -0.235 0.000 0.749 442 L CB -0.670 41.336 42.059 -0.089 0.000 0.893 442 L HN 0.315 nan 8.230 nan 0.000 0.432 443 K N 0.558 120.854 120.400 -0.175 0.000 2.025 443 K HA -0.171 4.151 4.320 0.004 0.000 0.207 443 K C 2.222 178.695 176.600 -0.212 0.000 1.049 443 K CA 1.222 57.421 56.287 -0.147 0.000 0.933 443 K CB -0.096 32.353 32.500 -0.084 0.000 0.714 443 K HN 0.182 nan 8.250 nan 0.000 0.438 444 L N 0.946 121.992 121.223 -0.295 0.000 1.990 444 L HA -0.280 4.063 4.340 0.004 0.000 0.213 444 L C 2.896 179.429 176.870 -0.562 0.000 1.072 444 L CA 1.779 56.391 54.840 -0.380 0.000 0.755 444 L CB -0.464 41.309 42.059 -0.478 0.000 0.889 444 L HN 0.433 nan 8.230 nan 0.000 0.432 445 Q N -0.582 118.661 119.800 -0.928 0.000 2.096 445 Q HA -0.286 4.057 4.340 0.004 0.000 0.204 445 Q C 2.277 178.107 176.000 -0.284 0.000 0.982 445 Q CA 1.911 57.260 55.803 -0.757 0.000 0.850 445 Q CB -0.114 28.212 28.738 -0.687 0.000 0.901 445 Q HN 0.429 nan 8.270 nan 0.000 0.422 446 Q N -0.060 119.600 119.800 -0.233 0.000 2.046 446 Q HA -0.134 4.209 4.340 0.004 0.000 0.200 446 Q C 2.039 177.985 176.000 -0.090 0.000 0.975 446 Q CA 1.779 57.507 55.803 -0.125 0.000 0.836 446 Q CB -0.256 28.419 28.738 -0.105 0.000 0.896 446 Q HN 0.380 nan 8.270 nan 0.000 0.428 447 V N 1.833 121.687 119.914 -0.099 0.000 2.332 447 V HA -0.286 3.837 4.120 0.004 0.000 0.248 447 V C 2.683 178.756 176.094 -0.034 0.000 1.055 447 V CA 1.993 64.257 62.300 -0.060 0.000 1.038 447 V CB -0.704 31.086 31.823 -0.056 0.000 0.651 447 V HN 0.475 nan 8.190 nan 0.000 0.450 448 M N -0.344 119.238 119.600 -0.030 0.000 2.086 448 M HA -0.221 4.261 4.480 0.004 0.000 0.261 448 M C 2.269 178.580 176.300 0.019 0.000 1.067 448 M CA 1.981 57.301 55.300 0.033 0.000 1.116 448 M CB -0.578 32.112 32.600 0.151 0.000 1.348 448 M HN 0.431 nan 8.290 nan 0.000 0.407 449 Q N -0.608 119.193 119.800 0.002 0.000 2.123 449 Q HA -0.053 4.289 4.340 0.004 0.000 0.199 449 Q C 2.081 178.078 176.000 -0.006 0.000 0.966 449 Q CA 1.494 57.298 55.803 0.001 0.000 0.845 449 Q CB -0.244 28.489 28.738 -0.007 0.000 0.907 449 Q HN 0.657 nan 8.270 nan 0.000 0.439 450 A N 1.550 124.361 122.820 -0.015 0.000 1.877 450 A HA -0.234 4.088 4.320 0.004 0.000 0.216 450 A C 2.061 179.641 177.584 -0.007 0.000 1.186 450 A CA 1.775 53.805 52.037 -0.013 0.000 0.620 450 A CB -0.358 18.631 19.000 -0.018 0.000 0.822 450 A HN 0.105 nan 8.150 nan 0.000 0.443 451 K N 0.407 120.804 120.400 -0.005 0.000 2.032 451 K HA -0.153 4.170 4.320 0.004 0.000 0.209 451 K C 2.090 178.690 176.600 0.001 0.000 1.048 451 K CA 1.983 58.269 56.287 -0.001 0.000 0.927 451 K CB -0.236 32.265 32.500 0.002 0.000 0.712 451 K HN 0.341 nan 8.250 nan 0.000 0.441 452 K N 0.490 120.891 120.400 0.001 0.000 2.097 452 K HA -0.127 4.196 4.320 0.004 0.000 0.206 452 K C 2.101 178.701 176.600 0.000 0.000 1.049 452 K CA 1.276 57.562 56.287 -0.000 0.000 0.933 452 K CB -0.011 32.489 32.500 -0.000 0.000 0.717 452 K HN -0.014 nan 8.250 nan 0.000 0.442 453 K N 0.730 121.130 120.400 0.000 0.000 2.057 453 K HA -0.126 4.197 4.320 0.004 0.000 0.206 453 K C 2.051 178.652 176.600 0.000 0.000 1.050 453 K CA 1.656 57.943 56.287 -0.000 0.000 0.935 453 K CB -0.245 32.254 32.500 -0.002 0.000 0.715 453 K HN 0.493 nan 8.250 nan 0.000 0.439 454 E N 0.270 120.470 120.200 -0.000 0.000 2.023 454 E HA -0.183 4.170 4.350 0.004 0.000 0.196 454 E C 2.132 178.733 176.600 0.002 0.000 1.003 454 E CA 1.734 58.134 56.400 0.000 0.000 0.809 454 E CB -0.208 29.491 29.700 -0.000 0.000 0.755 454 E HN 0.301 nan 8.360 nan 0.000 0.449 455 L N 0.477 121.701 121.223 0.002 0.000 2.021 455 L HA -0.275 4.067 4.340 0.004 0.000 0.215 455 L C 2.693 179.565 176.870 0.004 0.000 1.074 455 L CA 1.495 56.338 54.840 0.004 0.000 0.760 455 L CB -0.549 41.512 42.059 0.004 0.000 0.889 455 L HN 0.268 nan 8.230 nan 0.000 0.433 456 A N 0.056 122.878 122.820 0.004 0.000 1.930 456 A HA -0.200 4.122 4.320 0.004 0.000 0.217 456 A C 2.698 180.285 177.584 0.004 0.000 1.175 456 A CA 2.078 54.117 52.037 0.005 0.000 0.627 456 A CB -0.783 18.220 19.000 0.005 0.000 0.815 456 A HN 0.393 nan 8.150 nan 0.000 0.443 457 R N -1.115 119.387 120.500 0.003 0.000 2.083 457 R HA -0.156 4.187 4.340 0.004 0.000 0.237 457 R C 2.528 178.830 176.300 0.003 0.000 1.137 457 R CA 2.833 58.935 56.100 0.003 0.000 0.951 457 R CB -1.734 28.567 30.300 0.002 0.000 0.851 457 R HN 0.772 nan 8.270 nan 0.000 0.434 458 R N 0.574 121.076 120.500 0.003 0.000 2.153 458 R HA 0.038 4.380 4.340 0.004 0.000 0.218 458 R C 1.502 177.805 176.300 0.004 0.000 1.072 458 R CA 1.232 57.335 56.100 0.004 0.000 0.990 458 R CB -0.917 29.386 30.300 0.004 0.000 0.889 458 R HN 0.772 nan 8.270 nan 0.000 0.452 459 D N -0.414 119.990 120.400 0.005 0.000 2.689 459 D HA -0.155 4.487 4.640 0.004 0.000 0.237 459 D C -0.823 175.481 176.300 0.006 0.000 1.148 459 D CA 1.396 55.400 54.000 0.006 0.000 0.656 459 D CB -1.213 39.591 40.800 0.006 0.000 1.050 459 D HN 0.674 nan 8.370 nan 0.000 0.426 460 D N -2.064 118.339 120.400 0.006 0.000 2.742 460 D HA 0.505 5.147 4.640 0.004 0.000 0.262 460 D C -0.347 175.957 176.300 0.007 0.000 1.240 460 D CA 0.137 54.141 54.000 0.007 0.000 0.752 460 D CB 0.770 41.574 40.800 0.006 0.000 1.290 460 D HN 0.271 nan 8.370 nan 0.000 0.420 461 I N 0.096 120.670 120.570 0.008 0.000 2.612 461 I HA 0.678 4.851 4.170 0.004 0.000 0.295 461 I C 1.062 177.183 176.117 0.007 0.000 1.011 461 I CA 0.332 61.637 61.300 0.009 0.000 1.326 461 I CB 0.193 38.199 38.000 0.010 0.000 1.427 461 I HN 0.605 nan 8.210 nan 0.000 0.537 462 E N 0.000 120.204 120.200 0.007 0.000 2.725 462 E HA 0.000 4.353 4.350 0.004 0.000 0.291 462 E CA 0.000 56.404 56.400 0.006 0.000 0.976 462 E CB 0.000 29.703 29.700 0.006 0.000 0.812 462 E HN 0.000 nan 8.360 nan 0.000 0.440