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_A 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 3.957 3.960 -0.005 0.000 0.244 342 G C 0.000 174.900 174.900 -0.000 0.000 0.946 342 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 343 V N 0.086 119.999 119.914 -0.001 0.000 3.432 343 V HA 0.650 4.767 4.120 -0.005 0.000 0.298 343 V C 0.341 176.435 176.094 0.000 0.000 1.464 343 V CA 1.691 63.990 62.300 -0.002 0.000 1.046 343 V CB -0.215 31.604 31.823 -0.006 0.000 0.887 343 V HN 0.637 nan 8.190 nan 0.000 0.441 344 D N -1.255 119.147 120.400 0.003 0.000 2.523 344 D HA 0.922 5.559 4.640 -0.005 0.000 0.236 344 D C -0.555 175.754 176.300 0.014 0.000 1.094 344 D CA 0.092 54.099 54.000 0.011 0.000 0.942 344 D CB 1.892 42.697 40.800 0.009 0.000 1.447 344 D HN 1.345 nan 8.370 nan 0.000 0.479 345 L N 0.556 121.793 121.223 0.024 0.000 2.276 345 L HA 0.824 5.161 4.340 -0.005 0.000 0.286 345 L C 1.882 178.755 176.870 0.004 0.000 1.061 345 L CA 0.155 55.002 54.840 0.012 0.000 0.807 345 L CB 0.609 42.676 42.059 0.014 0.000 1.177 345 L HN 1.136 nan 8.230 nan 0.000 0.429 346 G N 1.166 109.959 108.800 -0.012 0.000 2.442 346 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.219 346 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.219 346 G C 1.442 176.299 174.900 -0.071 0.000 1.141 346 G CA 1.789 46.874 45.100 -0.024 0.000 0.763 346 G HN 1.489 nan 8.290 nan 0.000 0.554 347 T N 0.314 114.807 114.554 -0.101 0.000 2.737 347 T HA -0.095 4.252 4.350 -0.005 0.000 0.269 347 T C 2.140 176.596 174.700 -0.405 0.000 1.040 347 T CA 2.078 64.048 62.100 -0.217 0.000 1.142 347 T CB -0.200 68.581 68.868 -0.145 0.000 0.861 347 T HN 0.322 nan 8.240 nan 0.000 0.456 348 E N 0.876 120.965 120.200 -0.185 0.000 2.086 348 E HA -0.006 4.341 4.350 -0.005 0.000 0.190 348 E C 2.301 178.939 176.600 0.062 0.000 0.975 348 E CA 0.406 56.752 56.400 -0.091 0.000 0.813 348 E CB -0.189 29.607 29.700 0.159 0.000 0.768 348 E HN 0.604 nan 8.360 nan 0.000 0.457 349 N N -0.029 118.767 118.700 0.160 0.000 2.149 349 N HA -0.201 4.536 4.740 -0.005 0.000 0.188 349 N C 2.034 177.631 175.510 0.146 0.000 1.019 349 N CA 1.708 54.921 53.050 0.273 0.000 0.857 349 N CB -0.121 38.434 38.487 0.115 0.000 0.997 349 N HN 0.220 nan 8.380 nan 0.000 0.426 350 L N 0.326 121.522 121.223 -0.045 0.000 2.042 350 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 350 L C 2.422 179.259 176.870 -0.056 0.000 1.076 350 L CA 1.824 56.615 54.840 -0.082 0.000 0.749 350 L CB -2.185 39.779 42.059 -0.159 0.000 0.893 350 L HN 0.216 nan 8.230 nan 0.000 0.432 351 Y N -0.995 119.250 120.300 -0.092 0.000 2.274 351 Y HA -0.074 4.473 4.550 -0.005 0.000 0.290 351 Y C 2.311 178.054 175.900 -0.261 0.000 1.145 351 Y CA 1.002 58.968 58.100 -0.222 0.000 1.203 351 Y CB -1.154 37.077 38.460 -0.382 0.000 0.984 351 Y HN 0.382 nan 8.280 nan 0.000 0.533 352 F N 0.142 120.177 119.950 0.142 0.000 2.113 352 F HA -0.198 4.326 4.527 -0.005 0.000 0.297 352 F C 2.399 178.239 175.800 0.066 0.000 1.103 352 F CA 1.376 59.429 58.000 0.088 0.000 1.248 352 F CB -1.057 37.978 39.000 0.058 0.000 0.999 352 F HN 0.022 nan 8.300 nan 0.000 0.475 353 Q N -0.137 119.788 119.800 0.209 0.000 2.096 353 Q HA -0.183 4.154 4.340 -0.005 0.000 0.204 353 Q C 2.407 178.463 176.000 0.092 0.000 0.982 353 Q CA 1.952 57.829 55.803 0.124 0.000 0.850 353 Q CB -0.472 28.315 28.738 0.083 0.000 0.901 353 Q HN 0.304 nan 8.270 nan 0.000 0.422 354 S N 0.691 116.439 115.700 0.079 0.000 2.359 354 S HA -0.201 4.266 4.470 -0.005 0.000 0.224 354 S C 1.828 176.464 174.600 0.060 0.000 1.035 354 S CA 1.434 59.662 58.200 0.047 0.000 1.018 354 S CB -0.224 63.013 63.200 0.062 0.000 0.876 354 S HN 0.263 nan 8.310 nan 0.000 0.448 355 M N 1.595 121.238 119.600 0.072 0.000 2.213 355 M HA -0.084 4.393 4.480 -0.005 0.000 0.263 355 M C 1.994 178.387 176.300 0.156 0.000 1.062 355 M CA 1.458 56.814 55.300 0.093 0.000 1.105 355 M CB -0.484 32.156 32.600 0.066 0.000 1.385 355 M HN 0.245 nan 8.290 nan 0.000 0.417 356 Q N -0.969 118.911 119.800 0.133 0.000 2.083 356 Q HA -0.160 4.177 4.340 -0.005 0.000 0.198 356 Q C 1.985 178.041 176.000 0.094 0.000 0.969 356 Q CA 1.428 57.299 55.803 0.113 0.000 0.838 356 Q CB -0.289 28.507 28.738 0.097 0.000 0.900 356 Q HN 0.468 nan 8.270 nan 0.000 0.436 357 L N 0.015 121.287 121.223 0.083 0.000 2.012 357 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 357 L C 2.146 179.065 176.870 0.081 0.000 1.073 357 L CA 1.891 56.767 54.840 0.060 0.000 0.748 357 L CB -0.897 41.180 42.059 0.030 0.000 0.891 357 L HN 0.274 nan 8.230 nan 0.000 0.431 358 Y N 0.082 120.364 120.300 -0.030 0.000 2.207 358 Y HA -0.262 4.284 4.550 -0.006 0.000 0.287 358 Y C 2.210 178.111 175.900 0.002 0.000 1.156 358 Y CA 2.114 60.195 58.100 -0.031 0.000 1.182 358 Y CB -0.298 38.135 38.460 -0.045 0.000 0.979 358 Y HN 0.315 nan 8.280 nan 0.000 0.521 359 D N -0.716 119.726 120.400 0.070 0.000 2.144 359 D HA -0.138 4.499 4.640 -0.005 0.000 0.200 359 D C 2.097 178.358 176.300 -0.064 0.000 0.978 359 D CA 1.861 55.844 54.000 -0.027 0.000 0.833 359 D CB -0.343 40.507 40.800 0.083 0.000 0.961 359 D HN 0.384 nan 8.370 nan 0.000 0.470 360 T N 0.634 115.179 114.554 -0.015 0.000 2.759 360 T HA -0.102 4.245 4.350 -0.005 0.000 0.269 360 T C 2.219 176.908 174.700 -0.018 0.000 1.042 360 T CA 0.747 62.844 62.100 -0.006 0.000 1.140 360 T CB -0.201 68.675 68.868 0.013 0.000 0.864 360 T HN -0.022 nan 8.240 nan 0.000 0.455 361 V N 1.267 121.156 119.914 -0.041 0.000 2.255 361 V HA -0.117 4.000 4.120 -0.005 0.000 0.243 361 V C 2.592 178.671 176.094 -0.025 0.000 1.038 361 V CA 1.768 64.064 62.300 -0.008 0.000 1.008 361 V CB -0.596 31.238 31.823 0.018 0.000 0.645 361 V HN 0.338 nan 8.190 nan 0.000 0.449 362 R N 0.982 121.376 120.500 -0.177 0.000 2.103 362 R HA -0.184 4.153 4.340 -0.005 0.000 0.242 362 R C 2.046 178.372 176.300 0.043 0.000 1.142 362 R CA 2.096 58.121 56.100 -0.125 0.000 0.960 362 R CB -0.269 29.738 30.300 -0.488 0.000 0.858 362 R HN 0.636 nan 8.270 nan 0.000 0.439 363 S N -1.114 114.581 115.700 -0.008 0.000 2.568 363 S HA 0.088 4.555 4.470 -0.005 0.000 0.232 363 S C 0.472 175.091 174.600 0.031 0.000 0.975 363 S CA -0.586 57.632 58.200 0.030 0.000 0.949 363 S CB -0.466 62.739 63.200 0.008 0.000 0.829 363 S HN 0.373 nan 8.310 nan 0.000 0.479 364 C N 3.171 122.489 119.300 0.030 0.000 2.596 364 C HA 0.377 4.833 4.460 -0.005 0.000 0.414 364 C C 0.665 175.669 174.990 0.023 0.000 1.396 364 C CA -0.114 58.917 59.018 0.022 0.000 1.698 364 C CB -1.038 26.714 27.740 0.021 0.000 2.572 364 C HN 0.623 nan 8.230 nan 0.000 0.604 365 R N 4.064 124.573 120.500 0.014 0.000 2.711 365 R HA 0.413 4.750 4.340 -0.005 0.000 0.284 365 R C -0.064 176.238 176.300 0.004 0.000 0.968 365 R CA -0.578 55.528 56.100 0.011 0.000 0.924 365 R CB 1.364 31.672 30.300 0.012 0.000 1.162 365 R HN 0.900 nan 8.270 nan 0.000 0.465 366 N N 0.686 119.387 118.700 0.001 0.000 2.381 366 N HA 0.012 4.749 4.740 -0.005 0.000 0.289 366 N C 0.976 176.486 175.510 -0.001 0.000 1.288 366 N CA 0.239 53.288 53.050 -0.002 0.000 0.960 366 N CB -0.513 37.972 38.487 -0.003 0.000 1.116 366 N HN 0.578 nan 8.380 nan 0.000 0.557 367 N N -0.716 117.983 118.700 -0.002 0.000 2.069 367 N HA -0.230 4.507 4.740 -0.005 0.000 0.191 367 N C 1.715 177.225 175.510 -0.000 0.000 1.031 367 N CA 2.107 55.156 53.050 -0.001 0.000 0.852 367 N CB -1.093 37.393 38.487 -0.002 0.000 1.018 367 N HN 0.750 nan 8.380 nan 0.000 0.423 368 Q N -1.877 117.923 119.800 -0.000 0.000 2.084 368 Q HA 0.161 4.498 4.340 -0.005 0.000 0.202 368 Q C 1.481 177.482 176.000 0.002 0.000 0.978 368 Q CA 1.181 56.984 55.803 0.000 0.000 0.844 368 Q CB 0.146 28.884 28.738 -0.001 0.000 0.898 368 Q HN 0.846 nan 8.270 nan 0.000 0.426 369 G N -1.905 106.897 108.800 0.002 0.000 2.164 369 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.154 369 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.154 369 G C -0.033 174.871 174.900 0.006 0.000 1.014 369 G CA 0.008 45.111 45.100 0.005 0.000 0.683 369 G HN 0.482 nan 8.290 nan 0.000 0.500 370 Q N -0.072 119.729 119.800 0.001 0.000 2.312 370 Q HA 0.826 5.162 4.340 -0.005 0.000 0.236 370 Q C 0.352 176.350 176.000 -0.002 0.000 0.965 370 Q CA -0.236 55.565 55.803 -0.002 0.000 0.894 370 Q CB 0.666 29.397 28.738 -0.011 0.000 1.225 370 Q HN 0.832 nan 8.270 nan 0.000 0.478 371 L N 2.304 123.523 121.223 -0.007 0.000 2.312 371 L HA 0.340 4.676 4.340 -0.005 0.000 0.287 371 L C 2.043 178.888 176.870 -0.041 0.000 1.091 371 L CA -0.023 54.815 54.840 -0.003 0.000 0.846 371 L CB 0.267 42.341 42.059 0.025 0.000 1.219 371 L HN 0.950 nan 8.230 nan 0.000 0.439 372 I N 2.052 122.617 120.570 -0.009 0.000 2.530 372 I HA -0.159 4.008 4.170 -0.005 0.000 0.257 372 I C 2.166 178.297 176.117 0.023 0.000 1.179 372 I CA 2.103 63.404 61.300 0.002 0.000 1.440 372 I CB -0.954 37.063 38.000 0.028 0.000 1.087 372 I HN 0.811 nan 8.210 nan 0.000 0.440 373 A N -1.281 121.546 122.820 0.011 0.000 2.308 373 A HA 0.145 4.461 4.320 -0.005 0.000 0.217 373 A C 1.941 179.316 177.584 -0.349 0.000 1.216 373 A CA 0.625 52.729 52.037 0.113 0.000 0.864 373 A CB -0.535 18.602 19.000 0.228 0.000 0.902 373 A HN 0.697 nan 8.150 nan 0.000 0.499 374 E N 0.479 120.264 120.200 -0.692 0.000 2.097 374 E HA -0.166 4.181 4.350 -0.005 0.000 0.196 374 E C -0.845 175.277 176.600 -0.798 0.000 1.000 374 E CA 1.456 57.149 56.400 -1.179 0.000 0.804 374 E CB -0.586 28.730 29.700 -0.640 0.000 0.740 374 E HN 0.450 nan 8.360 nan 0.000 0.454 375 P HA -0.126 nan 4.420 nan 0.000 0.231 375 P C 0.184 176.987 177.300 -0.828 0.000 1.158 375 P CA 1.094 63.744 63.100 -0.750 0.000 0.763 375 P CB -0.070 31.074 31.700 -0.927 0.000 0.805 376 F N -4.224 115.646 119.950 -0.133 0.000 2.678 376 F HA 0.195 4.718 4.527 -0.006 0.000 0.305 376 F C 1.777 177.616 175.800 0.065 0.000 1.090 376 F CA -0.310 57.676 58.000 -0.023 0.000 1.272 376 F CB -0.711 38.299 39.000 0.017 0.000 1.060 376 F HN -0.168 nan 8.300 nan 0.000 0.576 377 Y N -0.079 120.195 120.300 -0.044 0.000 2.293 377 Y HA -0.058 4.488 4.550 -0.006 0.000 0.291 377 Y C 1.058 176.649 175.900 -0.515 0.000 1.137 377 Y CA 0.666 58.624 58.100 -0.237 0.000 1.202 377 Y CB -0.660 37.658 38.460 -0.237 0.000 0.990 377 Y HN 0.049 nan 8.280 nan 0.000 0.537 378 H N -1.607 117.565 119.070 0.169 0.000 2.961 378 H HA 0.312 4.865 4.556 -0.005 0.000 0.371 378 H C -0.419 174.931 175.328 0.036 0.000 1.190 378 H CA -1.140 54.965 56.048 0.095 0.000 1.138 378 H CB 1.505 31.311 29.762 0.073 0.000 1.816 378 H HN -0.124 nan 8.280 nan 0.000 0.551 379 L N 2.569 123.893 121.223 0.168 0.000 2.483 379 L HA 0.105 4.442 4.340 -0.005 0.000 0.275 379 L C -1.767 175.108 176.870 0.007 0.000 1.220 379 L CA -1.434 53.448 54.840 0.069 0.000 0.833 379 L CB -0.118 42.044 42.059 0.172 0.000 1.102 379 L HN 0.314 nan 8.230 nan 0.000 0.490 380 P HA 0.098 nan 4.420 nan 0.000 0.270 380 P C -0.364 177.014 177.300 0.130 0.000 1.223 380 P CA -0.180 62.809 63.100 -0.184 0.000 0.785 380 P CB 0.391 31.697 31.700 -0.657 0.000 0.923 381 S N 0.771 116.609 115.700 0.230 0.000 2.563 381 S HA 0.344 4.811 4.470 -0.005 0.000 0.284 381 S C 1.382 176.152 174.600 0.285 0.000 1.331 381 S CA 0.652 58.987 58.200 0.225 0.000 1.047 381 S CB -0.270 63.043 63.200 0.188 0.000 0.859 381 S HN 0.491 nan 8.310 nan 0.000 0.514 382 K N 0.797 121.269 120.400 0.119 0.000 2.242 382 K HA 0.553 4.870 4.320 -0.005 0.000 0.200 382 K C 1.501 178.112 176.600 0.018 0.000 1.050 382 K CA 2.381 58.659 56.287 -0.015 0.000 0.981 382 K CB -1.463 30.891 32.500 -0.242 0.000 0.795 382 K HN 2.202 nan 8.250 nan 0.000 0.477 383 K N -2.594 117.816 120.400 0.016 0.000 8.067 383 K HA 0.057 4.373 4.320 -0.005 0.000 0.188 383 K C 2.057 178.648 176.600 -0.015 0.000 1.601 383 K CA 2.159 58.452 56.287 0.010 0.000 0.928 383 K CB -2.021 30.505 32.500 0.043 0.000 0.360 383 K HN 1.161 nan 8.250 nan 0.000 0.417 384 K N -0.201 120.172 120.400 -0.045 0.000 2.296 384 K HA 0.390 4.707 4.320 -0.005 0.000 0.200 384 K C 1.366 177.721 176.600 -0.409 0.000 1.048 384 K CA 2.206 58.318 56.287 -0.293 0.000 0.966 384 K CB -0.000 32.205 32.500 -0.492 0.000 0.754 384 K HN 1.040 nan 8.250 nan 0.000 0.466 385 Y N -0.094 120.279 120.300 0.122 0.000 2.517 385 Y HA 0.203 4.750 4.550 -0.004 0.000 0.330 385 Y C -1.815 174.251 175.900 0.276 0.000 0.917 385 Y CA -2.209 55.996 58.100 0.175 0.000 1.131 385 Y CB 1.515 40.046 38.460 0.119 0.000 1.175 385 Y HN 0.088 nan 8.280 nan 0.000 0.620 386 P HA -0.224 nan 4.420 nan 0.000 0.219 386 P C 1.174 178.672 177.300 0.329 0.000 1.146 386 P CA 1.744 65.033 63.100 0.315 0.000 0.808 386 P CB 0.516 32.314 31.700 0.164 0.000 0.779 387 D N -0.640 119.944 120.400 0.306 0.000 2.157 387 D HA -0.274 4.363 4.640 -0.005 0.000 0.191 387 D C 2.003 178.516 176.300 0.355 0.000 1.004 387 D CA 1.300 55.486 54.000 0.310 0.000 0.854 387 D CB -0.938 40.069 40.800 0.346 0.000 0.936 387 D HN 0.126 nan 8.370 nan 0.000 0.446 388 Y N -0.671 119.763 120.300 0.223 0.000 2.128 388 Y HA -0.263 4.283 4.550 -0.008 0.000 0.284 388 Y C 1.737 177.528 175.900 -0.182 0.000 1.154 388 Y CA 1.854 59.870 58.100 -0.141 0.000 1.149 388 Y CB -0.465 37.658 38.460 -0.562 0.000 0.976 388 Y HN 0.118 nan 8.280 nan 0.000 0.505 389 Y N 0.095 120.496 120.300 0.168 0.000 2.439 389 Y HA -0.144 4.407 4.550 0.002 0.000 0.292 389 Y C 2.427 178.349 175.900 0.036 0.000 1.130 389 Y CA 1.252 59.402 58.100 0.083 0.000 1.254 389 Y CB -0.376 38.164 38.460 0.134 0.000 1.000 389 Y HN 0.231 nan 8.280 nan 0.000 0.554 390 Q N -0.296 119.612 119.800 0.180 0.000 2.172 390 Q HA -0.218 4.119 4.340 -0.005 0.000 0.200 390 Q C 2.111 178.145 176.000 0.056 0.000 0.964 390 Q CA 1.342 57.214 55.803 0.114 0.000 0.855 390 Q CB -0.000 28.806 28.738 0.115 0.000 0.918 390 Q HN 0.563 nan 8.270 nan 0.000 0.444 391 Q N -0.374 119.437 119.800 0.018 0.000 2.226 391 Q HA 0.018 4.355 4.340 -0.005 0.000 0.199 391 Q C -0.057 175.877 176.000 -0.109 0.000 0.945 391 Q CA 0.203 55.996 55.803 -0.017 0.000 0.861 391 Q CB 0.764 29.533 28.738 0.052 0.000 0.953 391 Q HN 0.162 nan 8.270 nan 0.000 0.490 392 I N 1.934 122.336 120.570 -0.280 0.000 2.287 392 I HA 0.039 4.205 4.170 -0.005 0.000 0.290 392 I C 0.825 176.842 176.117 -0.168 0.000 1.069 392 I CA 0.174 61.268 61.300 -0.344 0.000 1.237 392 I CB 1.151 38.658 38.000 -0.822 0.000 1.418 392 I HN -0.049 nan 8.210 nan 0.000 0.481 393 K N 4.208 124.564 120.400 -0.074 0.000 2.155 393 K HA 0.125 4.442 4.320 -0.005 0.000 0.203 393 K C 0.979 177.587 176.600 0.014 0.000 1.052 393 K CA 0.946 57.228 56.287 -0.008 0.000 0.948 393 K CB -0.088 32.412 32.500 0.000 0.000 0.728 393 K HN 0.561 nan 8.250 nan 0.000 0.448 394 M N 0.932 120.530 119.600 -0.004 0.000 2.854 394 M HA 0.285 4.761 4.480 -0.005 0.000 0.203 394 M C -2.794 173.520 176.300 0.024 0.000 1.069 394 M CA -2.236 53.078 55.300 0.022 0.000 0.803 394 M CB 1.660 34.272 32.600 0.019 0.000 1.380 394 M HN -0.120 nan 8.290 nan 0.000 0.494 395 P HA 0.295 nan 4.420 nan 0.000 0.268 395 P C -0.888 176.474 177.300 0.104 0.000 1.204 395 P CA 0.041 63.192 63.100 0.085 0.000 0.768 395 P CB 0.925 32.726 31.700 0.168 0.000 0.842 396 I N 1.216 121.839 120.570 0.088 0.000 2.775 396 I HA 0.468 4.635 4.170 -0.005 0.000 0.295 396 I C -0.916 175.239 176.117 0.063 0.000 1.287 396 I CA -0.320 61.022 61.300 0.069 0.000 1.029 396 I CB 1.894 39.915 38.000 0.036 0.000 1.282 396 I HN 0.514 nan 8.210 nan 0.000 0.426 397 S N 5.622 121.364 115.700 0.071 0.000 2.732 397 S HA 0.520 4.986 4.470 -0.005 0.000 0.293 397 S C 0.561 175.206 174.600 0.074 0.000 1.159 397 S CA -0.907 57.345 58.200 0.085 0.000 0.847 397 S CB 1.548 64.816 63.200 0.113 0.000 1.169 397 S HN 0.667 nan 8.310 nan 0.000 0.501 398 L N 0.896 122.180 121.223 0.102 0.000 2.191 398 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 398 L C 2.974 179.903 176.870 0.099 0.000 1.103 398 L CA 1.498 56.415 54.840 0.128 0.000 0.769 398 L CB -0.545 41.604 42.059 0.149 0.000 0.908 398 L HN 0.847 nan 8.230 nan 0.000 0.438 399 Q N 0.132 119.942 119.800 0.016 0.000 2.002 399 Q HA -0.302 4.035 4.340 -0.005 0.000 0.204 399 Q C 2.199 178.223 176.000 0.040 0.000 0.988 399 Q CA 2.112 57.917 55.803 0.004 0.000 0.843 399 Q CB 0.064 28.830 28.738 0.048 0.000 0.908 399 Q HN 0.449 nan 8.270 nan 0.000 0.420 400 Q N 0.155 119.988 119.800 0.055 0.000 2.172 400 Q HA -0.023 4.313 4.340 -0.005 0.000 0.200 400 Q C 1.926 177.948 176.000 0.037 0.000 0.964 400 Q CA 1.128 56.955 55.803 0.041 0.000 0.855 400 Q CB -0.033 28.737 28.738 0.053 0.000 0.918 400 Q HN 0.456 nan 8.270 nan 0.000 0.444 401 I N 0.094 120.711 120.570 0.077 0.000 2.179 401 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 401 I C 2.500 178.645 176.117 0.046 0.000 1.088 401 I CA 1.101 62.480 61.300 0.131 0.000 1.357 401 I CB -0.251 37.833 38.000 0.140 0.000 1.051 401 I HN 0.177 nan 8.210 nan 0.000 0.409 402 R N 0.663 121.150 120.500 -0.022 0.000 2.112 402 R HA -0.221 4.115 4.340 -0.005 0.000 0.242 402 R C 2.235 178.431 176.300 -0.173 0.000 1.137 402 R CA 2.546 58.509 56.100 -0.228 0.000 0.944 402 R CB -0.503 29.757 30.300 -0.066 0.000 0.857 402 R HN 0.259 nan 8.270 nan 0.000 0.435 403 T N 1.153 115.652 114.554 -0.093 0.000 2.788 403 T HA -0.092 4.254 4.350 -0.005 0.000 0.268 403 T C 1.658 176.273 174.700 -0.142 0.000 1.044 403 T CA 1.398 63.439 62.100 -0.099 0.000 1.139 403 T CB -0.049 68.782 68.868 -0.060 0.000 0.867 403 T HN 0.328 nan 8.240 nan 0.000 0.454 404 K N 0.468 120.775 120.400 -0.156 0.000 2.057 404 K HA 0.015 4.331 4.320 -0.005 0.000 0.206 404 K C 2.244 178.636 176.600 -0.346 0.000 1.050 404 K CA 0.778 56.876 56.287 -0.315 0.000 0.935 404 K CB -0.477 31.704 32.500 -0.531 0.000 0.715 404 K HN 0.187 nan 8.250 nan 0.000 0.439 405 L N 2.117 123.253 121.223 -0.146 0.000 2.017 405 L HA -0.179 4.157 4.340 -0.005 0.000 0.208 405 L C 2.007 178.753 176.870 -0.207 0.000 1.073 405 L CA 1.822 56.617 54.840 -0.075 0.000 0.745 405 L CB -0.291 41.681 42.059 -0.145 0.000 0.894 405 L HN 0.009 nan 8.230 nan 0.000 0.432 406 K N -0.498 119.772 120.400 -0.216 0.000 2.103 406 K HA -0.111 4.206 4.320 -0.005 0.000 0.207 406 K C 0.967 177.433 176.600 -0.223 0.000 1.048 406 K CA 1.417 57.579 56.287 -0.208 0.000 0.930 406 K CB -0.179 32.223 32.500 -0.162 0.000 0.716 406 K HN 0.352 nan 8.250 nan 0.000 0.444 407 N N 1.334 119.904 118.700 -0.217 0.000 2.322 407 N HA -0.001 4.735 4.740 -0.005 0.000 0.216 407 N C -0.725 174.639 175.510 -0.243 0.000 1.144 407 N CA 0.208 53.135 53.050 -0.205 0.000 0.830 407 N CB 0.813 39.201 38.487 -0.164 0.000 1.034 407 N HN 0.116 nan 8.380 nan 0.000 0.484 408 Q N -0.221 119.388 119.800 -0.319 0.000 2.435 408 Q HA -0.234 4.102 4.340 -0.005 0.000 0.286 408 Q C 0.349 176.236 176.000 -0.187 0.000 1.229 408 Q CA 0.682 56.264 55.803 -0.368 0.000 0.884 408 Q CB -1.382 27.030 28.738 -0.544 0.000 1.245 408 Q HN 0.511 nan 8.270 nan 0.000 0.488 409 E N -0.862 119.162 120.200 -0.295 0.000 2.347 409 E HA -0.115 4.232 4.350 -0.005 0.000 0.196 409 E C -0.415 176.017 176.600 -0.279 0.000 1.008 409 E CA 0.561 56.762 56.400 -0.331 0.000 0.852 409 E CB 0.166 29.574 29.700 -0.487 0.000 0.783 409 E HN 0.403 nan 8.360 nan 0.000 0.505 410 Y N 2.013 122.291 120.300 -0.035 0.000 2.594 410 Y HA 0.032 4.578 4.550 -0.006 0.000 0.342 410 Y C 1.350 177.335 175.900 0.142 0.000 1.010 410 Y CA -0.820 57.273 58.100 -0.011 0.000 1.270 410 Y CB 0.388 38.779 38.460 -0.115 0.000 1.125 410 Y HN 0.005 nan 8.280 nan 0.000 0.513 411 E N 0.587 120.970 120.200 0.305 0.000 2.285 411 E HA -0.031 4.316 4.350 -0.005 0.000 0.194 411 E C 0.120 176.791 176.600 0.118 0.000 0.997 411 E CA 0.684 57.199 56.400 0.191 0.000 0.845 411 E CB -0.093 29.691 29.700 0.140 0.000 0.782 411 E HN 0.500 nan 8.360 nan 0.000 0.491 412 T N -2.661 111.992 114.554 0.164 0.000 2.883 412 T HA 0.425 4.772 4.350 -0.005 0.000 0.296 412 T C 0.602 175.368 174.700 0.110 0.000 1.117 412 T CA -0.802 61.359 62.100 0.102 0.000 1.006 412 T CB 1.337 70.256 68.868 0.085 0.000 1.191 412 T HN -0.064 nan 8.240 nan 0.000 0.508 413 L N 1.042 122.297 121.223 0.054 0.000 2.083 413 L HA 0.063 4.400 4.340 -0.005 0.000 0.209 413 L C 1.773 178.654 176.870 0.018 0.000 1.083 413 L CA 1.973 56.825 54.840 0.019 0.000 0.752 413 L CB -1.079 40.990 42.059 0.016 0.000 0.899 413 L HN 0.783 nan 8.230 nan 0.000 0.433 414 D N -1.896 118.533 120.400 0.048 0.000 2.149 414 D HA -0.257 4.379 4.640 -0.005 0.000 0.198 414 D C 2.039 178.403 176.300 0.107 0.000 0.990 414 D CA 1.641 55.674 54.000 0.055 0.000 0.839 414 D CB -0.269 40.560 40.800 0.049 0.000 0.948 414 D HN 0.570 nan 8.370 nan 0.000 0.460 415 H N -0.422 118.670 119.070 0.037 0.000 2.353 415 H HA -0.110 4.443 4.556 -0.006 0.000 0.300 415 H C 2.109 177.434 175.328 -0.005 0.000 1.090 415 H CA 0.633 56.740 56.048 0.099 0.000 1.327 415 H CB -0.011 29.894 29.762 0.239 0.000 1.383 415 H HN 0.052 nan 8.280 nan 0.000 0.508 416 L N 1.452 122.539 121.223 -0.227 0.000 2.017 416 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 416 L C 2.340 179.020 176.870 -0.316 0.000 1.073 416 L CA 1.926 56.329 54.840 -0.729 0.000 0.745 416 L CB -0.817 40.796 42.059 -0.743 0.000 0.894 416 L HN 0.355 nan 8.230 nan 0.000 0.432 417 E N -1.156 118.962 120.200 -0.137 0.000 2.110 417 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 417 E C 2.209 178.787 176.600 -0.036 0.000 0.988 417 E CA 1.551 57.913 56.400 -0.064 0.000 0.804 417 E CB -0.116 29.575 29.700 -0.015 0.000 0.745 417 E HN 0.687 nan 8.360 nan 0.000 0.458 418 C N 1.085 120.394 119.300 0.015 0.000 2.413 418 C HA -0.139 4.318 4.460 -0.005 0.000 0.276 418 C C 2.237 177.239 174.990 0.021 0.000 1.236 418 C CA 0.882 59.930 59.018 0.051 0.000 1.735 418 C CB -0.835 26.985 27.740 0.132 0.000 2.031 418 C HN 0.501 nan 8.230 nan 0.000 0.474 419 D N 0.509 120.917 120.400 0.015 0.000 2.149 419 D HA -0.025 4.611 4.640 -0.005 0.000 0.201 419 D C 2.117 178.319 176.300 -0.163 0.000 0.972 419 D CA 0.801 54.791 54.000 -0.016 0.000 0.835 419 D CB -0.410 40.416 40.800 0.045 0.000 0.966 419 D HN 0.412 nan 8.370 nan 0.000 0.476 420 L N 0.740 121.819 121.223 -0.241 0.000 2.042 420 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 420 L C 2.079 178.596 176.870 -0.588 0.000 1.076 420 L CA 0.907 55.468 54.840 -0.466 0.000 0.749 420 L CB -0.398 41.461 42.059 -0.334 0.000 0.893 420 L HN 0.014 nan 8.230 nan 0.000 0.432 421 N N 0.029 118.604 118.700 -0.208 0.000 2.166 421 N HA -0.188 4.549 4.740 -0.005 0.000 0.186 421 N C 1.793 177.255 175.510 -0.080 0.000 1.019 421 N CA 1.121 54.145 53.050 -0.043 0.000 0.856 421 N CB -0.366 38.138 38.487 0.028 0.000 0.993 421 N HN 0.156 nan 8.380 nan 0.000 0.426 422 L N 1.142 122.306 121.223 -0.098 0.000 2.012 422 L HA -0.068 4.269 4.340 -0.005 0.000 0.210 422 L C 2.275 179.079 176.870 -0.111 0.000 1.073 422 L CA 1.514 56.313 54.840 -0.069 0.000 0.748 422 L CB -0.621 41.418 42.059 -0.033 0.000 0.891 422 L HN 0.170 nan 8.230 nan 0.000 0.431 423 M N -1.959 117.497 119.600 -0.240 0.000 2.117 423 M HA -0.231 4.246 4.480 -0.005 0.000 0.262 423 M C 2.046 178.192 176.300 -0.257 0.000 1.065 423 M CA 1.823 56.954 55.300 -0.281 0.000 1.114 423 M CB -0.158 32.161 32.600 -0.469 0.000 1.361 423 M HN 0.253 nan 8.290 nan 0.000 0.408 424 F N 0.953 120.770 119.950 -0.221 0.000 2.186 424 F HA -0.124 4.400 4.527 -0.005 0.000 0.299 424 F C 2.510 178.203 175.800 -0.178 0.000 1.090 424 F CA 1.002 58.838 58.000 -0.274 0.000 1.307 424 F CB -1.115 37.728 39.000 -0.262 0.000 1.019 424 F HN 0.187 nan 8.300 nan 0.000 0.489 425 E N 0.302 120.536 120.200 0.056 0.000 2.106 425 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 425 E C 1.889 178.504 176.600 0.026 0.000 0.984 425 E CA 0.713 57.126 56.400 0.022 0.000 0.806 425 E CB -0.582 29.130 29.700 0.019 0.000 0.750 425 E HN 0.395 nan 8.360 nan 0.000 0.458 426 N N 1.532 120.243 118.700 0.018 0.000 2.036 426 N HA -0.178 4.559 4.740 -0.005 0.000 0.195 426 N C 1.833 177.412 175.510 0.115 0.000 1.037 426 N CA 1.742 54.808 53.050 0.027 0.000 0.855 426 N CB -0.530 37.963 38.487 0.011 0.000 1.033 426 N HN 0.173 nan 8.380 nan 0.000 0.423 427 A N 1.056 123.969 122.820 0.155 0.000 1.933 427 A HA -0.117 4.200 4.320 -0.005 0.000 0.218 427 A C 2.151 179.853 177.584 0.196 0.000 1.175 427 A CA 1.447 53.636 52.037 0.253 0.000 0.628 427 A CB -0.354 18.841 19.000 0.324 0.000 0.814 427 A HN 0.279 nan 8.150 nan 0.000 0.444 428 K N -0.764 119.662 120.400 0.044 0.000 2.155 428 K HA -0.078 4.238 4.320 -0.005 0.000 0.203 428 K C 2.600 179.341 176.600 0.235 0.000 1.052 428 K CA 1.276 57.557 56.287 -0.010 0.000 0.948 428 K CB -0.235 32.109 32.500 -0.261 0.000 0.728 428 K HN 0.451 nan 8.250 nan 0.000 0.448 429 R N 0.261 120.856 120.500 0.158 0.000 2.090 429 R HA -0.120 4.216 4.340 -0.005 0.000 0.228 429 R C 1.908 178.308 176.300 0.166 0.000 1.110 429 R CA 1.659 57.843 56.100 0.140 0.000 0.973 429 R CB -1.458 28.889 30.300 0.078 0.000 0.869 429 R HN 0.391 nan 8.270 nan 0.000 0.440 430 Y N 1.055 121.398 120.300 0.073 0.000 2.490 430 Y HA 0.248 4.795 4.550 -0.006 0.000 0.285 430 Y C 0.173 176.142 175.900 0.115 0.000 1.117 430 Y CA 0.079 58.221 58.100 0.069 0.000 1.262 430 Y CB 0.557 39.069 38.460 0.086 0.000 1.043 430 Y HN 0.272 nan 8.280 nan 0.000 0.553 431 N N 0.180 119.012 118.700 0.221 0.000 2.432 431 N HA 0.364 5.101 4.740 -0.005 0.000 0.292 431 N C -1.101 174.502 175.510 0.155 0.000 1.193 431 N CA -0.166 52.987 53.050 0.171 0.000 0.878 431 N CB 2.353 41.020 38.487 0.300 0.000 1.252 431 N HN -0.067 nan 8.380 nan 0.000 0.520 432 V N -0.929 118.999 119.914 0.024 0.000 2.743 432 V HA 0.350 4.466 4.120 -0.005 0.000 0.301 432 V C -1.795 174.065 176.094 -0.389 0.000 1.057 432 V CA -1.550 60.673 62.300 -0.129 0.000 1.006 432 V CB 1.379 33.136 31.823 -0.110 0.000 1.024 432 V HN 0.451 nan 8.190 nan 0.000 0.473 433 P HA -0.163 nan 4.420 nan 0.000 0.217 433 P C 1.202 178.214 177.300 -0.479 0.000 1.151 433 P CA 2.043 64.492 63.100 -1.086 0.000 0.849 433 P CB -0.127 31.201 31.700 -0.619 0.000 0.787 434 N N -1.007 117.548 118.700 -0.241 0.000 2.461 434 N HA -0.038 4.699 4.740 -0.005 0.000 0.188 434 N C 0.165 175.652 175.510 -0.037 0.000 1.134 434 N CA 0.232 53.219 53.050 -0.105 0.000 0.878 434 N CB -0.593 37.847 38.487 -0.077 0.000 0.972 434 N HN 0.139 nan 8.380 nan 0.000 0.456 435 S N -0.438 115.253 115.700 -0.015 0.000 2.579 435 S HA 0.467 4.934 4.470 -0.005 0.000 0.275 435 S C 1.404 176.054 174.600 0.082 0.000 1.345 435 S CA -0.259 57.967 58.200 0.043 0.000 1.031 435 S CB 1.531 64.775 63.200 0.072 0.000 0.892 435 S HN 0.310 nan 8.310 nan 0.000 0.529 436 A N 2.444 125.300 122.820 0.060 0.000 1.972 436 A HA -0.034 4.283 4.320 -0.005 0.000 0.219 436 A C 1.933 179.569 177.584 0.087 0.000 1.169 436 A CA 1.355 53.427 52.037 0.058 0.000 0.635 436 A CB -0.846 18.171 19.000 0.029 0.000 0.810 436 A HN 0.969 nan 8.150 nan 0.000 0.446 437 I N -2.217 118.414 120.570 0.102 0.000 2.353 437 I HA -0.208 3.959 4.170 -0.005 0.000 0.248 437 I C 2.271 178.509 176.117 0.201 0.000 1.119 437 I CA 1.434 62.810 61.300 0.128 0.000 1.417 437 I CB -0.156 37.904 38.000 0.099 0.000 1.078 437 I HN 0.510 nan 8.210 nan 0.000 0.421 438 Y N 1.817 122.167 120.300 0.084 0.000 2.165 438 Y HA -0.312 4.235 4.550 -0.006 0.000 0.286 438 Y C 2.413 178.332 175.900 0.033 0.000 1.155 438 Y CA 1.952 60.093 58.100 0.069 0.000 1.164 438 Y CB -0.039 38.449 38.460 0.046 0.000 0.978 438 Y HN 0.055 nan 8.280 nan 0.000 0.513 439 K N -0.388 120.168 120.400 0.261 0.000 2.097 439 K HA -0.160 4.157 4.320 -0.005 0.000 0.205 439 K C 2.233 178.862 176.600 0.049 0.000 1.050 439 K CA 1.282 57.658 56.287 0.148 0.000 0.938 439 K CB -0.175 32.388 32.500 0.105 0.000 0.718 439 K HN 0.259 nan 8.250 nan 0.000 0.442 440 R N 0.650 121.184 120.500 0.057 0.000 2.081 440 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 440 R C 2.245 178.532 176.300 -0.021 0.000 1.131 440 R CA 1.094 57.217 56.100 0.039 0.000 0.960 440 R CB -0.304 30.050 30.300 0.090 0.000 0.856 440 R HN -0.008 nan 8.270 nan 0.000 0.436 441 V N 1.482 121.375 119.914 -0.035 0.000 2.287 441 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 441 V C 2.289 178.120 176.094 -0.439 0.000 1.053 441 V CA 1.815 63.947 62.300 -0.280 0.000 1.027 441 V CB -0.467 31.199 31.823 -0.262 0.000 0.646 441 V HN 0.322 nan 8.190 nan 0.000 0.447 442 L N -0.316 120.734 121.223 -0.289 0.000 2.042 442 L HA -0.241 4.095 4.340 -0.005 0.000 0.210 442 L C 2.608 179.342 176.870 -0.227 0.000 1.076 442 L CA 2.100 56.796 54.840 -0.240 0.000 0.749 442 L CB -0.677 41.325 42.059 -0.096 0.000 0.893 442 L HN 0.322 nan 8.230 nan 0.000 0.432 443 K N 0.619 120.916 120.400 -0.172 0.000 2.002 443 K HA -0.176 4.140 4.320 -0.005 0.000 0.209 443 K C 2.226 178.700 176.600 -0.209 0.000 1.048 443 K CA 1.269 57.470 56.287 -0.143 0.000 0.930 443 K CB -0.126 32.325 32.500 -0.082 0.000 0.714 443 K HN 0.173 nan 8.250 nan 0.000 0.438 444 L N 0.994 122.045 121.223 -0.287 0.000 1.990 444 L HA -0.297 4.040 4.340 -0.005 0.000 0.213 444 L C 2.925 179.463 176.870 -0.554 0.000 1.072 444 L CA 1.879 56.495 54.840 -0.373 0.000 0.755 444 L CB -0.502 41.276 42.059 -0.468 0.000 0.889 444 L HN 0.452 nan 8.230 nan 0.000 0.432 445 Q N -0.599 118.647 119.800 -0.923 0.000 2.096 445 Q HA -0.288 4.048 4.340 -0.005 0.000 0.204 445 Q C 2.277 178.113 176.000 -0.273 0.000 0.982 445 Q CA 1.942 57.297 55.803 -0.748 0.000 0.850 445 Q CB -0.133 28.198 28.738 -0.679 0.000 0.901 445 Q HN 0.434 nan 8.270 nan 0.000 0.422 446 Q N -0.037 119.627 119.800 -0.227 0.000 2.050 446 Q HA -0.145 4.192 4.340 -0.005 0.000 0.202 446 Q C 2.053 178.003 176.000 -0.084 0.000 0.980 446 Q CA 1.875 57.606 55.803 -0.120 0.000 0.840 446 Q CB -0.278 28.399 28.738 -0.101 0.000 0.898 446 Q HN 0.386 nan 8.270 nan 0.000 0.424 447 V N 1.813 121.671 119.914 -0.094 0.000 2.332 447 V HA -0.291 3.826 4.120 -0.005 0.000 0.248 447 V C 2.680 178.759 176.094 -0.026 0.000 1.055 447 V CA 1.998 64.266 62.300 -0.052 0.000 1.038 447 V CB -0.703 31.091 31.823 -0.049 0.000 0.651 447 V HN 0.484 nan 8.190 nan 0.000 0.450 448 M N -0.353 119.234 119.600 -0.021 0.000 2.086 448 M HA -0.224 4.253 4.480 -0.005 0.000 0.261 448 M C 2.246 178.563 176.300 0.029 0.000 1.067 448 M CA 1.986 57.312 55.300 0.043 0.000 1.116 448 M CB -0.602 32.097 32.600 0.165 0.000 1.348 448 M HN 0.437 nan 8.290 nan 0.000 0.407 449 Q N -0.708 119.098 119.800 0.010 0.000 2.123 449 Q HA -0.029 4.308 4.340 -0.005 0.000 0.199 449 Q C 2.088 178.089 176.000 0.002 0.000 0.966 449 Q CA 1.368 57.176 55.803 0.009 0.000 0.845 449 Q CB -0.217 28.521 28.738 -0.000 0.000 0.907 449 Q HN 0.649 nan 8.270 nan 0.000 0.439 450 A N 1.664 124.480 122.820 -0.007 0.000 1.877 450 A HA -0.249 4.068 4.320 -0.005 0.000 0.216 450 A C 2.069 179.654 177.584 0.002 0.000 1.186 450 A CA 1.847 53.881 52.037 -0.005 0.000 0.620 450 A CB -0.382 18.611 19.000 -0.012 0.000 0.822 450 A HN 0.106 nan 8.150 nan 0.000 0.443 451 K N 0.317 120.720 120.400 0.005 0.000 2.063 451 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 451 K C 2.084 178.693 176.600 0.015 0.000 1.048 451 K CA 1.967 58.262 56.287 0.012 0.000 0.928 451 K CB -0.221 32.289 32.500 0.016 0.000 0.713 451 K HN 0.356 nan 8.250 nan 0.000 0.442 452 K N 0.441 120.849 120.400 0.015 0.000 2.097 452 K HA -0.118 4.199 4.320 -0.005 0.000 0.205 452 K C 2.091 178.698 176.600 0.012 0.000 1.050 452 K CA 1.217 57.513 56.287 0.014 0.000 0.938 452 K CB 0.003 32.511 32.500 0.012 0.000 0.718 452 K HN -0.021 nan 8.250 nan 0.000 0.442 453 K N 0.755 121.161 120.400 0.010 0.000 2.057 453 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 453 K C 2.048 178.653 176.600 0.008 0.000 1.050 453 K CA 1.657 57.948 56.287 0.008 0.000 0.935 453 K CB -0.232 32.271 32.500 0.005 0.000 0.715 453 K HN 0.490 nan 8.250 nan 0.000 0.439 454 E N 0.255 120.460 120.200 0.008 0.000 2.017 454 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 454 E C 2.139 178.746 176.600 0.012 0.000 0.997 454 E CA 1.705 58.110 56.400 0.009 0.000 0.804 454 E CB -0.207 29.498 29.700 0.009 0.000 0.757 454 E HN 0.300 nan 8.360 nan 0.000 0.448 455 L N 0.492 121.725 121.223 0.017 0.000 2.021 455 L HA -0.277 4.060 4.340 -0.005 0.000 0.215 455 L C 2.681 179.562 176.870 0.018 0.000 1.074 455 L CA 1.523 56.376 54.840 0.021 0.000 0.760 455 L CB -0.533 41.543 42.059 0.028 0.000 0.889 455 L HN 0.268 nan 8.230 nan 0.000 0.433 456 A N -0.515 122.314 122.820 0.015 0.000 1.969 456 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 456 A C 2.359 179.949 177.584 0.010 0.000 1.169 456 A CA 1.483 53.528 52.037 0.012 0.000 0.635 456 A CB -0.463 18.544 19.000 0.011 0.000 0.810 456 A HN 0.288 nan 8.150 nan 0.000 0.445 457 R N -0.829 119.676 120.500 0.008 0.000 2.083 457 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 457 R C 2.656 178.960 176.300 0.006 0.000 1.137 457 R CA 2.267 58.370 56.100 0.006 0.000 0.951 457 R CB -0.320 29.983 30.300 0.005 0.000 0.851 457 R HN 0.494 nan 8.270 nan 0.000 0.434 458 R N 0.767 121.272 120.500 0.008 0.000 2.153 458 R HA -0.053 4.284 4.340 -0.005 0.000 0.218 458 R C 1.000 177.304 176.300 0.008 0.000 1.072 458 R CA 1.302 57.407 56.100 0.007 0.000 0.990 458 R CB -1.130 29.175 30.300 0.009 0.000 0.889 458 R HN 0.574 nan 8.270 nan 0.000 0.452 459 D N -0.481 119.925 120.400 0.011 0.000 2.708 459 D HA -0.154 4.482 4.640 -0.005 0.000 0.236 459 D C -0.875 175.434 176.300 0.015 0.000 1.146 459 D CA 1.388 55.395 54.000 0.012 0.000 0.662 459 D CB -1.221 39.583 40.800 0.007 0.000 1.059 459 D HN 0.673 nan 8.370 nan 0.000 0.428 460 D N -2.047 118.365 120.400 0.020 0.000 2.683 460 D HA 0.490 5.127 4.640 -0.005 0.000 0.246 460 D C -0.061 176.257 176.300 0.029 0.000 1.238 460 D CA 0.122 54.135 54.000 0.022 0.000 0.759 460 D CB 0.939 41.742 40.800 0.006 0.000 1.349 460 D HN 0.260 nan 8.370 nan 0.000 0.426 461 I N 0.894 121.485 120.570 0.035 0.000 2.696 461 I HA 0.472 4.638 4.170 -0.005 0.000 0.284 461 I C 0.858 176.986 176.117 0.018 0.000 1.129 461 I CA -0.134 61.191 61.300 0.041 0.000 1.410 461 I CB 0.505 38.539 38.000 0.057 0.000 1.399 461 I HN 0.483 nan 8.210 nan 0.000 0.579 462 E N 0.000 120.213 120.200 0.022 0.000 2.725 462 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 462 E CA 0.000 56.408 56.400 0.013 0.000 0.976 462 E CB 0.000 29.710 29.700 0.016 0.000 0.812 462 E HN 0.000 nan 8.360 nan 0.000 0.440