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 1i5c_1_B DATA FIRST_RESID 354 DATA SEQUENCE HMVPISFVFN RFPRMVRDLA KKMNKEVNFI MRGEDTELDR TFVEEIGEPL DATA SEQUENCE LHLLRNAIDH GIEPKEERIA KGKPPIGTLI LSARHEGNNV VIEVEDDGRG DATA SEQUENCE IDKEKIIRKA IEKGLIDESK AATLSDQEIL NFLFVPGFST KXXXXXXXXX DATA SEQUENCE GVGMDVVKNV VESLNGSISI ESEKDKGTKV TIRLPLT 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 354 H HA 0.000 nan 4.556 nan 0.000 0.296 354 H C 0.000 175.240 175.328 -0.146 0.000 0.993 354 H CA 0.000 55.984 56.048 -0.107 0.000 1.023 354 H CB 0.000 29.702 29.762 -0.101 0.000 1.292 355 M N 2.300 121.849 119.600 -0.085 0.000 2.436 355 M HA 0.544 5.024 4.480 -0.001 0.000 0.331 355 M C 0.470 176.659 176.300 -0.186 0.000 1.135 355 M CA -1.088 54.137 55.300 -0.125 0.000 0.987 355 M CB 2.379 34.920 32.600 -0.098 0.000 1.687 355 M HN 0.227 nan 8.290 nan 0.000 0.445 356 V N 0.253 119.995 119.914 -0.287 0.000 3.078 356 V HA 0.782 4.902 4.120 -0.001 0.000 0.311 356 V C -2.817 172.996 176.094 -0.468 0.000 1.138 356 V CA -2.099 59.882 62.300 -0.531 0.000 1.007 356 V CB 2.024 33.200 31.823 -1.077 0.000 1.045 356 V HN 0.685 nan 8.190 nan 0.000 0.432 357 P HA 0.287 nan 4.420 nan 0.000 0.271 357 P C 0.801 177.935 177.300 -0.277 0.000 1.216 357 P CA -0.015 62.918 63.100 -0.279 0.000 0.776 357 P CB 1.531 33.134 31.700 -0.161 0.000 0.881 358 I N 2.471 122.882 120.570 -0.264 0.000 3.010 358 I HA -0.232 3.938 4.170 -0.001 0.000 0.271 358 I C 1.876 177.819 176.117 -0.290 0.000 1.293 358 I CA 1.068 62.172 61.300 -0.326 0.000 1.452 358 I CB -0.039 37.621 38.000 -0.568 0.000 1.082 358 I HN 0.344 nan 8.210 nan 0.000 0.484 359 S N -0.034 115.589 115.700 -0.129 0.000 2.469 359 S HA -0.185 4.285 4.470 -0.001 0.000 0.238 359 S C 1.831 176.550 174.600 0.198 0.000 0.998 359 S CA 0.783 59.016 58.200 0.055 0.000 0.957 359 S CB -0.951 62.301 63.200 0.087 0.000 0.764 359 S HN 0.541 nan 8.310 nan 0.000 0.514 360 F N 1.225 121.141 119.950 -0.056 0.000 2.202 360 F HA -0.102 4.424 4.527 -0.000 0.000 0.301 360 F C 2.277 178.055 175.800 -0.037 0.000 1.082 360 F CA 0.895 58.875 58.000 -0.033 0.000 1.313 360 F CB 0.014 39.002 39.000 -0.021 0.000 1.024 360 F HN 0.167 nan 8.300 nan 0.000 0.495 361 V N -1.768 118.252 119.914 0.177 0.000 2.685 361 V HA -0.152 3.967 4.120 -0.001 0.000 0.244 361 V C 1.757 177.779 176.094 -0.121 0.000 1.054 361 V CA 0.848 63.197 62.300 0.081 0.000 1.076 361 V CB -0.531 31.437 31.823 0.242 0.000 0.725 361 V HN 0.114 nan 8.190 nan 0.000 0.467 362 F N 1.482 121.297 119.950 -0.226 0.000 2.259 362 F HA -0.020 4.506 4.527 -0.001 0.000 0.298 362 F C 2.274 177.953 175.800 -0.200 0.000 1.088 362 F CA 0.593 58.464 58.000 -0.216 0.000 1.358 362 F CB -1.202 37.842 39.000 0.073 0.000 1.040 362 F HN 0.206 nan 8.300 nan 0.000 0.505 363 N N 0.816 119.556 118.700 0.067 0.000 2.132 363 N HA -0.235 4.504 4.740 -0.001 0.000 0.191 363 N C 1.799 177.310 175.510 0.003 0.000 1.015 363 N CA 1.557 54.633 53.050 0.044 0.000 0.864 363 N CB -0.471 38.030 38.487 0.024 0.000 1.006 363 N HN 0.451 nan 8.380 nan 0.000 0.430 364 R N -0.672 119.761 120.500 -0.111 0.000 2.276 364 R HA 0.149 4.488 4.340 -0.001 0.000 0.196 364 R C 1.709 178.073 176.300 0.107 0.000 0.961 364 R CA 0.340 56.418 56.100 -0.037 0.000 1.024 364 R CB -0.637 29.620 30.300 -0.070 0.000 0.940 364 R HN 0.189 nan 8.270 nan 0.000 0.480 365 F N 1.773 121.774 119.950 0.085 0.000 2.146 365 F HA 0.021 4.548 4.527 -0.001 0.000 0.298 365 F C -0.477 175.352 175.800 0.048 0.000 1.096 365 F CA -0.078 57.943 58.000 0.036 0.000 1.275 365 F CB -0.782 38.244 39.000 0.043 0.000 1.008 365 F HN 0.083 nan 8.300 nan 0.000 0.480 366 P HA -0.211 nan 4.420 nan 0.000 0.215 366 P C 1.150 178.541 177.300 0.152 0.000 1.157 366 P CA 1.888 65.195 63.100 0.346 0.000 0.868 366 P CB -0.172 31.704 31.700 0.293 0.000 0.788 367 R N -0.484 120.086 120.500 0.117 0.000 2.075 367 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 367 R C 2.042 178.361 176.300 0.032 0.000 1.126 367 R CA 1.810 57.949 56.100 0.065 0.000 0.963 367 R CB -1.335 28.998 30.300 0.056 0.000 0.858 367 R HN 0.115 nan 8.270 nan 0.000 0.435 368 M N 0.829 120.456 119.600 0.044 0.000 2.229 368 M HA -0.082 4.398 4.480 -0.001 0.000 0.264 368 M C 2.103 178.351 176.300 -0.088 0.000 1.063 368 M CA 1.155 56.460 55.300 0.007 0.000 1.114 368 M CB 0.011 32.656 32.600 0.075 0.000 1.387 368 M HN 0.057 nan 8.290 nan 0.000 0.420 369 V N 0.098 119.908 119.914 -0.174 0.000 2.379 369 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 369 V C 2.409 178.398 176.094 -0.175 0.000 1.044 369 V CA 1.726 63.833 62.300 -0.323 0.000 1.036 369 V CB -0.729 30.642 31.823 -0.753 0.000 0.664 369 V HN 0.466 nan 8.190 nan 0.000 0.453 370 R N 0.177 120.626 120.500 -0.085 0.000 2.083 370 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 370 R C 2.014 178.291 176.300 -0.038 0.000 1.137 370 R CA 2.263 58.344 56.100 -0.033 0.000 0.951 370 R CB -0.392 29.914 30.300 0.010 0.000 0.851 370 R HN 0.484 nan 8.270 nan 0.000 0.434 371 D N 0.470 120.848 120.400 -0.036 0.000 2.117 371 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 371 D C 1.862 178.134 176.300 -0.047 0.000 0.987 371 D CA 0.877 54.858 54.000 -0.031 0.000 0.829 371 D CB -0.168 40.620 40.800 -0.020 0.000 0.961 371 D HN 0.134 nan 8.370 nan 0.000 0.460 372 L N 0.875 122.054 121.223 -0.073 0.000 2.017 372 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 372 L C 2.356 179.175 176.870 -0.085 0.000 1.073 372 L CA 1.513 56.300 54.840 -0.089 0.000 0.745 372 L CB -1.124 40.857 42.059 -0.130 0.000 0.894 372 L HN -0.029 nan 8.230 nan 0.000 0.432 373 A N -0.967 121.800 122.820 -0.088 0.000 1.908 373 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 373 A C 2.443 179.998 177.584 -0.049 0.000 1.181 373 A CA 2.105 54.100 52.037 -0.071 0.000 0.627 373 A CB -0.542 18.421 19.000 -0.061 0.000 0.818 373 A HN 0.409 nan 8.150 nan 0.000 0.445 374 K N -0.582 119.795 120.400 -0.039 0.000 2.026 374 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 374 K C 2.114 178.696 176.600 -0.029 0.000 1.048 374 K CA 1.827 58.098 56.287 -0.027 0.000 0.929 374 K CB -0.138 32.350 32.500 -0.020 0.000 0.713 374 K HN 0.231 nan 8.250 nan 0.000 0.439 375 K N 0.454 120.833 120.400 -0.034 0.000 2.147 375 K HA -0.006 4.314 4.320 -0.001 0.000 0.205 375 K C 1.560 178.137 176.600 -0.038 0.000 1.049 375 K CA 1.440 57.707 56.287 -0.033 0.000 0.936 375 K CB 0.126 32.606 32.500 -0.034 0.000 0.722 375 K HN 0.212 nan 8.250 nan 0.000 0.446 376 M N -0.269 119.302 119.600 -0.049 0.000 2.431 376 M HA 0.080 4.559 4.480 -0.001 0.000 0.237 376 M C -0.122 176.152 176.300 -0.044 0.000 1.130 376 M CA 0.068 55.336 55.300 -0.054 0.000 1.002 376 M CB -0.142 32.412 32.600 -0.077 0.000 1.524 376 M HN 0.227 nan 8.290 nan 0.000 0.482 377 N N 2.259 120.938 118.700 -0.035 0.000 2.738 377 N HA -0.136 4.603 4.740 -0.001 0.000 0.249 377 N C -1.252 174.241 175.510 -0.028 0.000 1.047 377 N CA 0.304 53.337 53.050 -0.027 0.000 0.707 377 N CB 0.019 38.493 38.487 -0.022 0.000 0.937 377 N HN 0.182 nan 8.380 nan 0.000 0.545 378 K N 1.398 121.778 120.400 -0.033 0.000 2.316 378 K HA 0.319 4.639 4.320 -0.001 0.000 0.251 378 K C -0.561 176.026 176.600 -0.023 0.000 0.934 378 K CA -0.457 55.812 56.287 -0.031 0.000 0.802 378 K CB 1.464 33.938 32.500 -0.045 0.000 1.171 378 K HN 0.223 nan 8.250 nan 0.000 0.426 379 E N 1.751 121.942 120.200 -0.014 0.000 2.081 379 E HA 0.308 4.658 4.350 -0.001 0.000 0.281 379 E C -0.735 175.864 176.600 -0.001 0.000 0.986 379 E CA -0.580 55.817 56.400 -0.005 0.000 0.796 379 E CB 1.378 31.077 29.700 -0.001 0.000 1.085 379 E HN 0.096 nan 8.360 nan 0.000 0.398 380 V N 3.458 123.375 119.914 0.005 0.000 2.638 380 V HA 0.206 4.326 4.120 -0.001 0.000 0.306 380 V C -0.464 175.663 176.094 0.055 0.000 1.052 380 V CA -1.055 61.257 62.300 0.021 0.000 0.885 380 V CB 1.937 33.759 31.823 -0.002 0.000 0.999 380 V HN 0.550 nan 8.190 nan 0.000 0.424 381 N N 3.563 122.305 118.700 0.069 0.000 2.485 381 N HA 0.342 5.081 4.740 -0.001 0.000 0.243 381 N C -1.224 174.375 175.510 0.148 0.000 0.987 381 N CA -0.334 52.767 53.050 0.085 0.000 0.940 381 N CB 0.680 39.195 38.487 0.047 0.000 1.122 381 N HN 0.492 nan 8.380 nan 0.000 0.509 382 F N 5.327 125.269 119.950 -0.013 0.000 2.411 382 F HA 0.513 5.040 4.527 -0.001 0.000 0.355 382 F C -0.586 175.211 175.800 -0.006 0.000 1.117 382 F CA -1.269 56.719 58.000 -0.019 0.000 1.139 382 F CB 0.342 39.328 39.000 -0.024 0.000 1.120 382 F HN 0.369 nan 8.300 nan 0.000 0.493 383 I N 7.882 128.185 120.570 -0.445 0.000 2.355 383 I HA 0.295 4.464 4.170 -0.001 0.000 0.288 383 I C -0.455 175.282 176.117 -0.633 0.000 0.999 383 I CA -0.404 60.636 61.300 -0.433 0.000 1.163 383 I CB 1.296 39.193 38.000 -0.173 0.000 1.316 383 I HN 0.467 nan 8.210 nan 0.000 0.454 384 M N 6.444 125.698 119.600 -0.576 0.000 2.268 384 M HA 0.522 5.002 4.480 -0.001 0.000 0.344 384 M C -0.573 175.680 176.300 -0.078 0.000 1.106 384 M CA -0.418 54.668 55.300 -0.356 0.000 1.010 384 M CB 1.848 34.288 32.600 -0.267 0.000 1.649 384 M HN 0.495 nan 8.290 nan 0.000 0.443 385 R N 0.406 120.935 120.500 0.049 0.000 2.744 385 R HA 0.576 4.916 4.340 -0.001 0.000 0.279 385 R C 0.370 176.759 176.300 0.148 0.000 0.977 385 R CA -0.380 55.765 56.100 0.075 0.000 0.906 385 R CB 1.955 32.277 30.300 0.036 0.000 1.197 385 R HN 0.986 nan 8.270 nan 0.000 0.463 386 G N 1.772 110.614 108.800 0.071 0.000 2.198 386 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 386 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 386 G C 0.721 175.592 174.900 -0.049 0.000 1.042 386 G CA 0.538 45.647 45.100 0.015 0.000 0.791 386 G HN 0.785 nan 8.290 nan 0.000 0.502 387 E N 0.062 120.260 120.200 -0.002 0.000 2.401 387 E HA -0.098 4.252 4.350 -0.001 0.000 0.199 387 E C 0.940 177.458 176.600 -0.135 0.000 1.023 387 E CA 1.319 57.670 56.400 -0.082 0.000 0.859 387 E CB -0.101 29.646 29.700 0.078 0.000 0.780 387 E HN 0.449 nan 8.360 nan 0.000 0.523 388 D N 1.083 121.419 120.400 -0.106 0.000 2.350 388 D HA 0.022 4.662 4.640 -0.001 0.000 0.213 388 D C -0.102 176.099 176.300 -0.165 0.000 1.031 388 D CA 0.284 54.217 54.000 -0.112 0.000 0.861 388 D CB 0.019 40.771 40.800 -0.079 0.000 0.926 388 D HN 0.023 nan 8.370 nan 0.000 0.520 389 T N 1.908 116.341 114.554 -0.202 0.000 2.908 389 T HA 0.023 4.373 4.350 -0.001 0.000 0.301 389 T C 0.558 175.139 174.700 -0.198 0.000 1.019 389 T CA 0.279 62.224 62.100 -0.257 0.000 1.152 389 T CB 0.914 69.654 68.868 -0.212 0.000 0.966 389 T HN 0.040 nan 8.240 nan 0.000 0.540 390 E N 2.106 122.209 120.200 -0.162 0.000 2.313 390 E HA 0.635 4.985 4.350 -0.001 0.000 0.272 390 E C -0.077 176.591 176.600 0.113 0.000 1.038 390 E CA -0.689 55.685 56.400 -0.043 0.000 0.863 390 E CB 1.082 30.770 29.700 -0.020 0.000 1.060 390 E HN 0.544 nan 8.360 nan 0.000 0.402 391 L N -1.386 119.842 121.223 0.008 0.000 2.479 391 L HA 0.559 4.899 4.340 -0.001 0.000 0.255 391 L C -0.532 176.280 176.870 -0.098 0.000 1.026 391 L CA -1.217 53.655 54.840 0.053 0.000 0.842 391 L CB 1.901 44.054 42.059 0.157 0.000 1.444 391 L HN 0.328 nan 8.230 nan 0.000 0.409 392 D N 1.167 121.406 120.400 -0.267 0.000 2.493 392 D HA -0.008 4.632 4.640 -0.001 0.000 0.240 392 D C 0.852 176.906 176.300 -0.409 0.000 1.142 392 D CA 0.337 54.022 54.000 -0.526 0.000 0.872 392 D CB 1.444 41.544 40.800 -1.167 0.000 1.173 392 D HN 0.695 nan 8.370 nan 0.000 0.467 393 R N 1.523 121.878 120.500 -0.242 0.000 2.159 393 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 393 R C 2.030 178.270 176.300 -0.100 0.000 1.131 393 R CA 1.816 57.840 56.100 -0.127 0.000 0.982 393 R CB -0.127 30.136 30.300 -0.062 0.000 0.868 393 R HN 0.568 nan 8.270 nan 0.000 0.453 394 T N -2.700 111.726 114.554 -0.213 0.000 3.098 394 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 394 T C 1.466 176.255 174.700 0.148 0.000 1.145 394 T CA 0.759 62.808 62.100 -0.084 0.000 1.092 394 T CB -0.280 68.515 68.868 -0.121 0.000 0.908 394 T HN 0.288 nan 8.240 nan 0.000 0.526 395 F N 0.365 120.331 119.950 0.026 0.000 2.530 395 F HA 0.154 4.680 4.527 -0.001 0.000 0.292 395 F C 2.508 178.344 175.800 0.060 0.000 1.109 395 F CA -0.491 57.531 58.000 0.038 0.000 1.450 395 F CB -0.023 38.995 39.000 0.031 0.000 1.114 395 F HN 0.002 nan 8.300 nan 0.000 0.560 396 V N 0.567 120.625 119.914 0.240 0.000 2.231 396 V HA -0.351 3.769 4.120 -0.001 0.000 0.250 396 V C 2.336 178.536 176.094 0.176 0.000 1.058 396 V CA 2.271 64.692 62.300 0.201 0.000 1.022 396 V CB -0.550 31.398 31.823 0.207 0.000 0.640 396 V HN 0.352 nan 8.190 nan 0.000 0.445 397 E N -0.621 119.667 120.200 0.147 0.000 2.478 397 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 397 E C 1.905 178.572 176.600 0.112 0.000 1.046 397 E CA 0.659 57.128 56.400 0.115 0.000 0.870 397 E CB 0.162 29.914 29.700 0.087 0.000 0.818 397 E HN 0.673 nan 8.360 nan 0.000 0.527 398 E N -0.157 120.122 120.200 0.132 0.000 2.290 398 E HA -0.018 4.332 4.350 -0.001 0.000 0.197 398 E C 1.786 178.452 176.600 0.109 0.000 0.948 398 E CA 0.072 56.538 56.400 0.109 0.000 0.895 398 E CB 0.085 29.848 29.700 0.105 0.000 0.865 398 E HN 0.187 nan 8.360 nan 0.000 0.486 399 I N 1.216 121.871 120.570 0.141 0.000 3.419 399 I HA 0.036 4.206 4.170 -0.001 0.000 0.286 399 I C 1.940 178.187 176.117 0.217 0.000 1.268 399 I CA 0.507 61.899 61.300 0.155 0.000 1.414 399 I CB -0.082 38.018 38.000 0.166 0.000 1.074 399 I HN 0.010 nan 8.210 nan 0.000 0.457 400 G N 0.191 109.123 108.800 0.220 0.000 2.511 400 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 400 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 400 G C 1.524 176.600 174.900 0.294 0.000 1.218 400 G CA 0.671 45.939 45.100 0.280 0.000 0.788 400 G HN 0.324 nan 8.290 nan 0.000 0.560 401 E N 1.042 121.357 120.200 0.192 0.000 2.085 401 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 401 E C 0.627 177.317 176.600 0.151 0.000 0.994 401 E CA 1.311 57.806 56.400 0.157 0.000 0.801 401 E CB -1.272 28.490 29.700 0.103 0.000 0.743 401 E HN 0.336 nan 8.360 nan 0.000 0.453 402 P HA -0.098 nan 4.420 nan 0.000 0.215 402 P C 1.740 179.123 177.300 0.139 0.000 1.157 402 P CA 0.930 64.108 63.100 0.131 0.000 0.863 402 P CB -0.070 31.691 31.700 0.100 0.000 0.787 403 L N -1.475 119.833 121.223 0.141 0.000 2.046 403 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 403 L C 2.381 179.156 176.870 -0.159 0.000 1.077 403 L CA 1.077 55.946 54.840 0.047 0.000 0.747 403 L CB -1.052 41.119 42.059 0.185 0.000 0.896 403 L HN 0.004 nan 8.230 nan 0.000 0.432 404 L N -0.467 120.692 121.223 -0.107 0.000 2.079 404 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 404 L C 2.543 179.344 176.870 -0.115 0.000 1.081 404 L CA 1.876 56.584 54.840 -0.221 0.000 0.752 404 L CB -0.635 41.455 42.059 0.052 0.000 0.896 404 L HN 0.258 nan 8.230 nan 0.000 0.433 405 H N -0.944 118.086 119.070 -0.067 0.000 2.387 405 H HA -0.108 4.448 4.556 -0.001 0.000 0.299 405 H C 2.029 177.328 175.328 -0.048 0.000 1.090 405 H CA 2.132 58.159 56.048 -0.035 0.000 1.332 405 H CB -0.120 29.650 29.762 0.013 0.000 1.386 405 H HN 0.397 nan 8.280 nan 0.000 0.516 406 L N -0.374 120.786 121.223 -0.106 0.000 2.093 406 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 406 L C 2.394 179.144 176.870 -0.200 0.000 1.085 406 L CA 0.879 55.638 54.840 -0.134 0.000 0.755 406 L CB -0.358 41.679 42.059 -0.036 0.000 0.904 406 L HN 0.309 nan 8.230 nan 0.000 0.435 407 L N -0.636 120.428 121.223 -0.266 0.000 2.093 407 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 407 L C 2.827 179.524 176.870 -0.288 0.000 1.085 407 L CA 1.072 55.719 54.840 -0.321 0.000 0.755 407 L CB -0.480 41.272 42.059 -0.512 0.000 0.904 407 L HN 0.241 nan 8.230 nan 0.000 0.435 408 R N 0.283 120.613 120.500 -0.283 0.000 2.073 408 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 408 R C 2.175 178.312 176.300 -0.271 0.000 1.134 408 R CA 1.571 57.518 56.100 -0.255 0.000 0.952 408 R CB -0.073 30.100 30.300 -0.213 0.000 0.850 408 R HN 0.347 nan 8.270 nan 0.000 0.433 409 N N 0.652 119.170 118.700 -0.303 0.000 2.069 409 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 409 N C 1.595 177.040 175.510 -0.109 0.000 1.031 409 N CA 1.724 54.672 53.050 -0.170 0.000 0.852 409 N CB -0.490 37.918 38.487 -0.133 0.000 1.018 409 N HN 0.320 nan 8.380 nan 0.000 0.423 410 A N 0.885 123.633 122.820 -0.119 0.000 1.908 410 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 410 A C 2.342 179.867 177.584 -0.098 0.000 1.181 410 A CA 1.091 53.079 52.037 -0.082 0.000 0.627 410 A CB -0.655 18.296 19.000 -0.082 0.000 0.818 410 A HN 0.265 nan 8.150 nan 0.000 0.445 411 I N -0.777 119.705 120.570 -0.147 0.000 2.286 411 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 411 I C 2.301 178.325 176.117 -0.155 0.000 1.104 411 I CA 1.586 62.800 61.300 -0.143 0.000 1.397 411 I CB -0.274 37.625 38.000 -0.169 0.000 1.072 411 I HN 0.327 nan 8.210 nan 0.000 0.417 412 D N 0.240 120.499 120.400 -0.235 0.000 2.106 412 D HA -0.162 4.478 4.640 -0.001 0.000 0.203 412 D C 2.181 178.293 176.300 -0.313 0.000 0.977 412 D CA 1.603 55.403 54.000 -0.333 0.000 0.844 412 D CB -0.033 40.441 40.800 -0.544 0.000 1.002 412 D HN 0.293 nan 8.370 nan 0.000 0.461 413 H N -0.910 118.125 119.070 -0.058 0.000 2.525 413 H HA 0.265 4.820 4.556 -0.000 0.000 0.275 413 H C 1.766 177.071 175.328 -0.038 0.000 0.984 413 H CA 0.911 56.933 56.048 -0.042 0.000 1.264 413 H CB 0.088 29.826 29.762 -0.041 0.000 1.432 413 H HN 0.215 nan 8.280 nan 0.000 0.549 414 G N 2.111 110.937 108.800 0.043 0.000 2.655 414 G HA2 0.019 3.979 3.960 -0.001 0.000 0.217 414 G HA3 0.019 3.979 3.960 -0.001 0.000 0.217 414 G C 0.708 175.610 174.900 0.002 0.000 1.279 414 G CA -0.233 44.879 45.100 0.020 0.000 0.870 414 G HN 0.049 nan 8.290 nan 0.000 0.560 415 I N 2.606 123.166 120.570 -0.017 0.000 2.742 415 I HA 0.078 4.247 4.170 -0.001 0.000 0.287 415 I C 0.023 176.131 176.117 -0.016 0.000 1.186 415 I CA -0.232 61.058 61.300 -0.016 0.000 1.417 415 I CB -0.215 37.769 38.000 -0.026 0.000 1.377 415 I HN 0.314 nan 8.210 nan 0.000 0.556 416 E N 8.126 128.321 120.200 -0.007 0.000 2.349 416 E HA 0.352 4.702 4.350 -0.001 0.000 0.262 416 E C -2.248 174.346 176.600 -0.010 0.000 1.088 416 E CA -1.424 54.972 56.400 -0.006 0.000 0.899 416 E CB -0.025 29.674 29.700 -0.001 0.000 1.044 416 E HN 0.385 nan 8.360 nan 0.000 0.420 417 P HA 0.011 nan 4.420 nan 0.000 0.272 417 P C -0.043 177.253 177.300 -0.007 0.000 1.230 417 P CA -0.245 62.849 63.100 -0.011 0.000 0.788 417 P CB 0.661 32.355 31.700 -0.009 0.000 0.949 418 K N 1.728 122.123 120.400 -0.007 0.000 2.030 418 K HA -0.288 4.032 4.320 -0.001 0.000 0.222 418 K C 1.953 178.551 176.600 -0.003 0.000 1.056 418 K CA 2.336 58.620 56.287 -0.004 0.000 0.957 418 K CB -0.547 31.950 32.500 -0.004 0.000 0.727 418 K HN 0.632 nan 8.250 nan 0.000 0.452 419 E N 1.358 121.556 120.200 -0.003 0.000 2.097 419 E HA -0.298 4.052 4.350 -0.001 0.000 0.196 419 E C 1.726 178.325 176.600 -0.001 0.000 1.000 419 E CA 1.757 58.156 56.400 -0.002 0.000 0.804 419 E CB -0.359 29.339 29.700 -0.002 0.000 0.740 419 E HN 0.491 nan 8.360 nan 0.000 0.454 420 E N 0.535 120.734 120.200 -0.001 0.000 2.106 420 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 420 E C 2.413 179.013 176.600 0.000 0.000 0.984 420 E CA 0.729 57.129 56.400 -0.000 0.000 0.806 420 E CB -0.041 29.659 29.700 -0.000 0.000 0.750 420 E HN 0.272 nan 8.360 nan 0.000 0.458 421 R N 0.389 120.889 120.500 -0.000 0.000 2.075 421 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 421 R C 2.404 178.704 176.300 0.001 0.000 1.126 421 R CA 0.967 57.068 56.100 0.001 0.000 0.963 421 R CB -0.252 30.048 30.300 0.000 0.000 0.858 421 R HN 0.194 nan 8.270 nan 0.000 0.435 422 I N 0.658 121.228 120.570 0.000 0.000 2.179 422 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 422 I C 2.567 178.685 176.117 0.001 0.000 1.088 422 I CA 1.280 62.581 61.300 0.001 0.000 1.357 422 I CB -0.423 37.578 38.000 0.000 0.000 1.051 422 I HN 0.193 nan 8.210 nan 0.000 0.409 423 A N 0.653 123.473 122.820 0.001 0.000 2.024 423 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 423 A C 2.128 179.713 177.584 0.001 0.000 1.164 423 A CA 1.555 53.593 52.037 0.001 0.000 0.643 423 A CB -0.404 18.596 19.000 0.000 0.000 0.806 423 A HN 0.394 nan 8.150 nan 0.000 0.451 424 K N -1.435 118.966 120.400 0.001 0.000 2.404 424 K HA 0.266 4.585 4.320 -0.001 0.000 0.194 424 K C 0.897 177.498 176.600 0.002 0.000 1.023 424 K CA 0.413 56.701 56.287 0.002 0.000 1.094 424 K CB 0.046 32.547 32.500 0.002 0.000 0.841 424 K HN 0.618 nan 8.250 nan 0.000 0.523 425 G N 2.304 111.105 108.800 0.002 0.000 2.160 425 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 425 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 425 G C -0.363 174.539 174.900 0.003 0.000 1.022 425 G CA 0.135 45.236 45.100 0.002 0.000 0.741 425 G HN 0.238 nan 8.290 nan 0.000 0.508 426 K N 0.199 120.601 120.400 0.003 0.000 2.156 426 K HA 0.520 4.839 4.320 -0.001 0.000 0.250 426 K C -2.598 174.004 176.600 0.003 0.000 0.955 426 K CA -2.109 54.180 56.287 0.003 0.000 0.855 426 K CB 1.770 34.272 32.500 0.003 0.000 1.101 426 K HN -0.037 nan 8.250 nan 0.000 0.434 427 P HA 0.065 nan 4.420 nan 0.000 0.268 427 P C -2.199 175.103 177.300 0.004 0.000 1.205 427 P CA -1.142 61.961 63.100 0.004 0.000 0.771 427 P CB 0.237 31.940 31.700 0.005 0.000 0.858 428 P HA -0.130 nan 4.420 nan 0.000 0.216 428 P C 0.230 177.532 177.300 0.003 0.000 1.154 428 P CA 1.318 64.420 63.100 0.002 0.000 0.865 428 P CB -0.043 31.658 31.700 0.002 0.000 0.789 429 I N -0.162 120.411 120.570 0.005 0.000 2.379 429 I HA 0.161 4.331 4.170 -0.001 0.000 0.290 429 I C 1.234 177.357 176.117 0.010 0.000 1.063 429 I CA -0.589 60.716 61.300 0.008 0.000 1.351 429 I CB 0.634 38.641 38.000 0.012 0.000 1.410 429 I HN -0.085 nan 8.210 nan 0.000 0.505 430 G N 4.313 113.119 108.800 0.010 0.000 2.507 430 G HA2 0.454 4.414 3.960 -0.001 0.000 0.271 430 G HA3 0.454 4.414 3.960 -0.001 0.000 0.271 430 G C -0.407 174.507 174.900 0.023 0.000 1.189 430 G CA -0.214 44.893 45.100 0.011 0.000 0.859 430 G HN 0.509 nan 8.290 nan 0.000 0.542 431 T N 1.259 115.829 114.554 0.026 0.000 2.797 431 T HA 0.503 4.853 4.350 -0.001 0.000 0.279 431 T C -0.547 174.185 174.700 0.054 0.000 0.991 431 T CA -0.346 61.778 62.100 0.040 0.000 0.979 431 T CB 1.317 70.201 68.868 0.027 0.000 0.943 431 T HN 0.293 nan 8.240 nan 0.000 0.444 432 L N 4.724 126.009 121.223 0.103 0.000 2.404 432 L HA 0.607 4.947 4.340 -0.001 0.000 0.272 432 L C -1.401 175.584 176.870 0.192 0.000 0.980 432 L CA -0.796 54.134 54.840 0.151 0.000 0.836 432 L CB 0.930 43.102 42.059 0.188 0.000 1.238 432 L HN 0.663 nan 8.230 nan 0.000 0.408 433 I N 5.564 126.195 120.570 0.102 0.000 2.389 433 I HA 0.298 4.468 4.170 -0.001 0.000 0.288 433 I C -0.832 175.312 176.117 0.045 0.000 0.999 433 I CA -0.727 60.587 61.300 0.024 0.000 1.129 433 I CB 2.110 40.113 38.000 0.005 0.000 1.288 433 I HN 0.376 nan 8.210 nan 0.000 0.444 434 L N 6.574 127.784 121.223 -0.021 0.000 2.298 434 L HA 0.593 4.933 4.340 -0.001 0.000 0.284 434 L C -0.607 176.284 176.870 0.034 0.000 1.013 434 L CA 0.381 55.220 54.840 -0.002 0.000 0.824 434 L CB 1.400 43.429 42.059 -0.050 0.000 1.221 434 L HN 0.513 nan 8.230 nan 0.000 0.418 435 S N 3.402 119.185 115.700 0.139 0.000 2.568 435 S HA 0.987 5.456 4.470 -0.001 0.000 0.293 435 S C -0.871 173.908 174.600 0.297 0.000 1.089 435 S CA -0.414 57.909 58.200 0.205 0.000 0.945 435 S CB 1.876 65.142 63.200 0.111 0.000 1.077 435 S HN 0.944 nan 8.310 nan 0.000 0.485 436 A N 2.120 125.090 122.820 0.251 0.000 2.449 436 A HA 0.950 5.269 4.320 -0.001 0.000 0.302 436 A C -0.506 177.120 177.584 0.069 0.000 1.048 436 A CA -0.937 51.194 52.037 0.157 0.000 0.708 436 A CB 1.412 20.427 19.000 0.024 0.000 1.274 436 A HN 0.986 nan 8.150 nan 0.000 0.410 437 R N 1.005 121.551 120.500 0.076 0.000 2.780 437 R HA 0.423 4.763 4.340 -0.001 0.000 0.280 437 R C -1.692 174.715 176.300 0.178 0.000 1.016 437 R CA -0.917 55.214 56.100 0.051 0.000 0.854 437 R CB 0.617 30.946 30.300 0.049 0.000 1.293 437 R HN 0.744 nan 8.270 nan 0.000 0.483 438 H N -0.232 118.843 119.070 0.008 0.000 2.476 438 H HA 0.327 4.883 4.556 -0.000 0.000 0.328 438 H C -1.012 174.323 175.328 0.011 0.000 1.073 438 H CA -0.728 55.325 56.048 0.009 0.000 1.229 438 H CB 2.015 31.778 29.762 0.001 0.000 1.432 438 H HN 0.463 nan 8.280 nan 0.000 0.477 439 E N 3.031 123.297 120.200 0.110 0.000 2.275 439 E HA 0.375 4.725 4.350 -0.001 0.000 0.270 439 E C 0.270 176.886 176.600 0.027 0.000 0.882 439 E CA -0.139 56.298 56.400 0.061 0.000 0.758 439 E CB 1.553 31.284 29.700 0.051 0.000 1.195 439 E HN 0.916 nan 8.360 nan 0.000 0.419 440 G N 4.471 113.283 108.800 0.020 0.000 2.583 440 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.292 440 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.292 440 G C 0.220 175.112 174.900 -0.013 0.000 1.203 440 G CA 0.491 45.593 45.100 0.004 0.000 0.987 440 G HN 0.597 nan 8.290 nan 0.000 0.554 441 N N 1.864 120.547 118.700 -0.029 0.000 2.610 441 N HA 0.363 5.103 4.740 -0.001 0.000 0.309 441 N C -0.735 174.728 175.510 -0.078 0.000 1.536 441 N CA -0.277 52.737 53.050 -0.059 0.000 0.954 441 N CB -0.028 38.433 38.487 -0.043 0.000 1.310 441 N HN 0.474 nan 8.380 nan 0.000 0.502 442 N N -1.022 117.631 118.700 -0.079 0.000 2.357 442 N HA 0.369 5.109 4.740 -0.001 0.000 0.284 442 N C -1.199 174.269 175.510 -0.069 0.000 1.236 442 N CA -0.471 52.542 53.050 -0.062 0.000 0.774 442 N CB 1.884 40.359 38.487 -0.020 0.000 1.534 442 N HN -0.252 nan 8.380 nan 0.000 0.478 443 V N 1.300 121.201 119.914 -0.022 0.000 2.406 443 V HA 0.339 4.458 4.120 -0.001 0.000 0.272 443 V C -0.132 176.013 176.094 0.086 0.000 1.043 443 V CA -0.567 61.783 62.300 0.084 0.000 0.915 443 V CB 1.212 33.112 31.823 0.128 0.000 0.988 443 V HN 0.330 nan 8.190 nan 0.000 0.466 444 V N 7.152 127.134 119.914 0.113 0.000 2.384 444 V HA 0.517 4.637 4.120 -0.001 0.000 0.287 444 V C -0.147 176.018 176.094 0.118 0.000 1.020 444 V CA -0.387 61.968 62.300 0.091 0.000 0.850 444 V CB 1.578 33.447 31.823 0.077 0.000 0.987 444 V HN 0.658 nan 8.190 nan 0.000 0.436 445 I N 4.441 125.085 120.570 0.122 0.000 2.406 445 I HA 0.537 4.707 4.170 -0.001 0.000 0.290 445 I C -0.192 176.007 176.117 0.136 0.000 0.999 445 I CA -0.396 61.008 61.300 0.173 0.000 1.124 445 I CB 1.888 40.017 38.000 0.214 0.000 1.289 445 I HN 0.591 nan 8.210 nan 0.000 0.441 446 E N 5.200 125.481 120.200 0.136 0.000 2.248 446 E HA 0.587 4.937 4.350 -0.001 0.000 0.267 446 E C -1.396 175.252 176.600 0.081 0.000 0.877 446 E CA -0.801 55.656 56.400 0.094 0.000 0.759 446 E CB 3.374 33.120 29.700 0.077 0.000 1.182 446 E HN 0.227 nan 8.360 nan 0.000 0.418 447 V N 2.668 122.617 119.914 0.058 0.000 2.407 447 V HA 0.324 4.444 4.120 -0.001 0.000 0.291 447 V C -0.453 175.661 176.094 0.033 0.000 1.018 447 V CA -0.550 61.772 62.300 0.037 0.000 0.842 447 V CB 1.451 33.279 31.823 0.009 0.000 0.996 447 V HN 0.670 nan 8.190 nan 0.000 0.426 448 E N 3.714 123.936 120.200 0.036 0.000 2.272 448 E HA 0.614 4.964 4.350 -0.001 0.000 0.269 448 E C -1.605 175.012 176.600 0.029 0.000 0.877 448 E CA -0.633 55.784 56.400 0.029 0.000 0.755 448 E CB 2.336 32.054 29.700 0.030 0.000 1.192 448 E HN 0.923 nan 8.360 nan 0.000 0.422 449 D N 1.593 122.005 120.400 0.019 0.000 2.490 449 D HA 0.233 4.872 4.640 -0.001 0.000 0.232 449 D C -0.631 175.677 176.300 0.013 0.000 1.053 449 D CA -0.728 53.282 54.000 0.016 0.000 0.914 449 D CB 1.402 42.204 40.800 0.004 0.000 1.431 449 D HN 0.311 nan 8.370 nan 0.000 0.483 450 D N 0.573 120.981 120.400 0.013 0.000 2.895 450 D HA 0.238 4.878 4.640 -0.001 0.000 0.258 450 D C 0.628 176.933 176.300 0.007 0.000 1.311 450 D CA -0.634 53.372 54.000 0.010 0.000 0.843 450 D CB 0.039 40.846 40.800 0.011 0.000 1.055 450 D HN 0.460 nan 8.370 nan 0.000 0.486 451 G N 1.074 109.878 108.800 0.006 0.000 2.582 451 G HA2 0.107 4.066 3.960 -0.001 0.000 0.232 451 G HA3 0.107 4.066 3.960 -0.001 0.000 0.232 451 G C 1.048 175.952 174.900 0.007 0.000 1.458 451 G CA -0.482 44.621 45.100 0.005 0.000 1.062 451 G HN 0.285 nan 8.290 nan 0.000 0.566 452 R N -0.882 119.623 120.500 0.009 0.000 2.235 452 R HA 0.312 4.652 4.340 -0.001 0.000 0.213 452 R C 1.037 177.341 176.300 0.007 0.000 1.059 452 R CA 0.760 56.865 56.100 0.009 0.000 0.997 452 R CB -0.655 29.653 30.300 0.013 0.000 0.884 452 R HN 1.411 nan 8.270 nan 0.000 0.462 453 G N 1.083 109.888 108.800 0.008 0.000 2.733 453 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 453 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 453 G C -0.479 174.421 174.900 -0.001 0.000 1.373 453 G CA -0.399 44.702 45.100 0.003 0.000 0.838 453 G HN 0.221 nan 8.290 nan 0.000 0.588 454 I N 0.979 121.543 120.570 -0.010 0.000 2.618 454 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 454 I C 0.649 176.756 176.117 -0.017 0.000 1.146 454 I CA 0.026 61.313 61.300 -0.021 0.000 1.425 454 I CB 0.741 38.718 38.000 -0.037 0.000 1.383 454 I HN 0.509 nan 8.210 nan 0.000 0.562 455 D N 7.079 127.469 120.400 -0.018 0.000 2.416 455 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 455 D C 0.952 177.249 176.300 -0.005 0.000 1.250 455 D CA 0.196 54.190 54.000 -0.011 0.000 0.967 455 D CB 0.591 41.383 40.800 -0.013 0.000 1.059 455 D HN 0.396 nan 8.370 nan 0.000 0.512 456 K N 2.181 122.579 120.400 -0.002 0.000 2.148 456 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 456 K C 1.463 178.070 176.600 0.011 0.000 1.050 456 K CA 0.752 57.043 56.287 0.007 0.000 0.942 456 K CB 0.282 32.786 32.500 0.007 0.000 0.724 456 K HN 0.243 nan 8.250 nan 0.000 0.446 457 E N 1.794 121.997 120.200 0.004 0.000 2.106 457 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 457 E C 1.793 178.391 176.600 -0.003 0.000 0.984 457 E CA 1.371 57.771 56.400 0.000 0.000 0.806 457 E CB 0.074 29.772 29.700 -0.003 0.000 0.750 457 E HN 0.144 nan 8.360 nan 0.000 0.458 458 K N 0.052 120.450 120.400 -0.003 0.000 2.063 458 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 458 K C 2.058 178.665 176.600 0.011 0.000 1.048 458 K CA 1.661 57.944 56.287 -0.007 0.000 0.928 458 K CB -0.238 32.255 32.500 -0.011 0.000 0.713 458 K HN 0.182 nan 8.250 nan 0.000 0.442 459 I N 0.858 121.456 120.570 0.046 0.000 2.179 459 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 459 I C 2.278 178.422 176.117 0.045 0.000 1.088 459 I CA 1.234 62.609 61.300 0.125 0.000 1.357 459 I CB -0.232 37.825 38.000 0.094 0.000 1.051 459 I HN 0.195 nan 8.210 nan 0.000 0.409 460 I N 0.445 121.008 120.570 -0.012 0.000 2.163 460 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 460 I C 2.751 178.828 176.117 -0.068 0.000 1.085 460 I CA 1.543 62.808 61.300 -0.058 0.000 1.347 460 I CB -0.376 37.614 38.000 -0.016 0.000 1.044 460 I HN 0.176 nan 8.210 nan 0.000 0.408 461 R N 0.639 121.112 120.500 -0.045 0.000 2.081 461 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 461 R C 2.305 178.553 176.300 -0.087 0.000 1.131 461 R CA 1.316 57.383 56.100 -0.056 0.000 0.960 461 R CB -0.229 30.044 30.300 -0.045 0.000 0.856 461 R HN 0.334 nan 8.270 nan 0.000 0.436 462 K N 0.191 120.531 120.400 -0.101 0.000 2.097 462 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 462 K C 2.155 178.629 176.600 -0.210 0.000 1.050 462 K CA 1.242 57.405 56.287 -0.207 0.000 0.938 462 K CB -0.098 32.190 32.500 -0.355 0.000 0.718 462 K HN 0.149 nan 8.250 nan 0.000 0.442 463 A N 1.424 124.166 122.820 -0.130 0.000 1.902 463 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 463 A C 2.081 179.584 177.584 -0.134 0.000 1.181 463 A CA 1.301 53.219 52.037 -0.198 0.000 0.623 463 A CB -0.550 18.090 19.000 -0.600 0.000 0.818 463 A HN 0.173 nan 8.150 nan 0.000 0.443 464 I N -0.852 119.653 120.570 -0.109 0.000 2.252 464 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 464 I C 2.571 178.651 176.117 -0.062 0.000 1.102 464 I CA 1.678 62.938 61.300 -0.066 0.000 1.385 464 I CB -0.390 37.579 38.000 -0.051 0.000 1.064 464 I HN 0.525 nan 8.210 nan 0.000 0.414 465 E N 1.743 121.894 120.200 -0.081 0.000 2.085 465 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 465 E C 1.885 178.440 176.600 -0.076 0.000 0.994 465 E CA 1.382 57.735 56.400 -0.079 0.000 0.801 465 E CB 0.083 29.722 29.700 -0.101 0.000 0.743 465 E HN 0.399 nan 8.360 nan 0.000 0.453 466 K N -0.878 119.465 120.400 -0.094 0.000 2.555 466 K HA 0.001 4.320 4.320 -0.001 0.000 0.193 466 K C 1.108 177.693 176.600 -0.025 0.000 1.032 466 K CA 0.469 56.714 56.287 -0.069 0.000 1.004 466 K CB 0.136 32.587 32.500 -0.083 0.000 0.804 466 K HN 0.370 nan 8.250 nan 0.000 0.496 467 G N 1.325 110.111 108.800 -0.024 0.000 2.155 467 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 467 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 467 G C 0.702 175.615 174.900 0.021 0.000 0.983 467 G CA 0.260 45.358 45.100 -0.003 0.000 0.676 467 G HN 0.276 nan 8.290 nan 0.000 0.528 468 L N -1.520 119.722 121.223 0.032 0.000 2.217 468 L HA 0.365 4.705 4.340 -0.001 0.000 0.211 468 L C 1.348 178.272 176.870 0.091 0.000 1.107 468 L CA 0.804 55.696 54.840 0.086 0.000 0.783 468 L CB -0.027 42.120 42.059 0.148 0.000 0.919 468 L HN 0.376 nan 8.230 nan 0.000 0.442 469 I N -1.351 119.245 120.570 0.043 0.000 3.074 469 I HA 0.230 4.399 4.170 -0.001 0.000 0.310 469 I C -1.231 174.898 176.117 0.019 0.000 1.153 469 I CA -0.736 60.595 61.300 0.050 0.000 0.993 469 I CB 2.132 40.164 38.000 0.053 0.000 1.237 469 I HN -0.037 nan 8.210 nan 0.000 0.443 470 D N 2.237 122.652 120.400 0.024 0.000 2.414 470 D HA 0.253 4.893 4.640 -0.001 0.000 0.241 470 D C 0.607 176.913 176.300 0.010 0.000 1.008 470 D CA -0.388 53.619 54.000 0.011 0.000 1.001 470 D CB 1.011 41.819 40.800 0.013 0.000 1.277 470 D HN 0.502 nan 8.370 nan 0.000 0.538 471 E N 0.810 121.012 120.200 0.004 0.000 2.049 471 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 471 E C 1.469 178.074 176.600 0.009 0.000 1.007 471 E CA 2.460 58.861 56.400 0.003 0.000 0.809 471 E CB -0.668 29.032 29.700 -0.000 0.000 0.749 471 E HN 0.336 nan 8.360 nan 0.000 0.450 472 S N 0.190 115.896 115.700 0.010 0.000 2.359 472 S HA -0.144 4.326 4.470 -0.001 0.000 0.224 472 S C 1.746 176.357 174.600 0.019 0.000 1.035 472 S CA 1.351 59.558 58.200 0.013 0.000 1.018 472 S CB -0.378 62.829 63.200 0.011 0.000 0.876 472 S HN 0.182 nan 8.310 nan 0.000 0.448 473 K N 1.872 122.287 120.400 0.024 0.000 2.057 473 K HA 0.077 4.397 4.320 -0.001 0.000 0.207 473 K C 2.211 178.837 176.600 0.043 0.000 1.049 473 K CA 1.368 57.676 56.287 0.035 0.000 0.931 473 K CB -0.801 31.726 32.500 0.044 0.000 0.714 473 K HN 0.286 nan 8.250 nan 0.000 0.440 474 A N 1.004 123.848 122.820 0.039 0.000 1.917 474 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 474 A C 2.313 179.919 177.584 0.037 0.000 1.182 474 A CA 2.380 54.442 52.037 0.042 0.000 0.633 474 A CB -0.714 18.297 19.000 0.019 0.000 0.819 474 A HN 0.391 nan 8.150 nan 0.000 0.448 475 A N -0.717 122.118 122.820 0.025 0.000 2.121 475 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 475 A C 2.217 179.814 177.584 0.022 0.000 1.154 475 A CA 2.105 54.154 52.037 0.020 0.000 0.679 475 A CB -0.957 18.051 19.000 0.014 0.000 0.795 475 A HN 0.811 nan 8.150 nan 0.000 0.458 476 T N -2.454 112.116 114.554 0.026 0.000 3.057 476 T HA 0.330 4.680 4.350 -0.001 0.000 0.254 476 T C 0.628 175.344 174.700 0.026 0.000 1.094 476 T CA -0.264 61.850 62.100 0.023 0.000 1.088 476 T CB -0.529 68.352 68.868 0.021 0.000 0.934 476 T HN 0.225 nan 8.240 nan 0.000 0.497 477 L N 3.615 124.862 121.223 0.040 0.000 2.485 477 L HA 0.256 4.595 4.340 -0.001 0.000 0.275 477 L C 1.035 177.921 176.870 0.027 0.000 1.207 477 L CA -0.587 54.279 54.840 0.044 0.000 0.855 477 L CB 0.276 42.388 42.059 0.089 0.000 1.114 477 L HN 0.374 nan 8.230 nan 0.000 0.485 478 S N 0.444 116.151 115.700 0.011 0.000 2.632 478 S HA 0.130 4.599 4.470 -0.001 0.000 0.267 478 S C 0.603 175.204 174.600 0.001 0.000 1.276 478 S CA -0.883 57.319 58.200 0.002 0.000 0.998 478 S CB 1.390 64.585 63.200 -0.009 0.000 0.953 478 S HN 0.584 nan 8.310 nan 0.000 0.547 479 D N 0.405 120.804 120.400 -0.002 0.000 2.144 479 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 479 D C 1.937 178.223 176.300 -0.023 0.000 0.984 479 D CA 1.148 55.145 54.000 -0.005 0.000 0.834 479 D CB -0.131 40.666 40.800 -0.006 0.000 0.955 479 D HN 0.493 nan 8.370 nan 0.000 0.465 480 Q N 0.732 120.515 119.800 -0.029 0.000 2.119 480 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 480 Q C 2.004 177.953 176.000 -0.085 0.000 0.972 480 Q CA 0.827 56.603 55.803 -0.045 0.000 0.847 480 Q CB -0.180 28.541 28.738 -0.029 0.000 0.903 480 Q HN 0.534 nan 8.270 nan 0.000 0.433 481 E N 0.065 120.213 120.200 -0.086 0.000 2.106 481 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 481 E C 2.091 178.572 176.600 -0.199 0.000 0.984 481 E CA 0.640 56.941 56.400 -0.163 0.000 0.806 481 E CB -0.046 29.589 29.700 -0.108 0.000 0.750 481 E HN 0.331 nan 8.360 nan 0.000 0.458 482 I N 1.005 121.562 120.570 -0.022 0.000 2.133 482 I HA -0.274 3.896 4.170 -0.001 0.000 0.238 482 I C 2.385 178.518 176.117 0.027 0.000 1.074 482 I CA 0.981 62.361 61.300 0.133 0.000 1.342 482 I CB -0.270 37.786 38.000 0.095 0.000 1.053 482 I HN 0.095 nan 8.210 nan 0.000 0.404 483 L N 0.657 121.835 121.223 -0.076 0.000 2.081 483 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 483 L C 2.168 178.836 176.870 -0.336 0.000 1.080 483 L CA 1.257 55.994 54.840 -0.170 0.000 0.754 483 L CB -0.915 41.054 42.059 -0.150 0.000 0.893 483 L HN 0.342 nan 8.230 nan 0.000 0.433 484 N N 0.020 118.528 118.700 -0.321 0.000 2.272 484 N HA -0.175 4.564 4.740 -0.001 0.000 0.185 484 N C 1.645 176.889 175.510 -0.444 0.000 1.014 484 N CA 1.233 54.059 53.050 -0.374 0.000 0.870 484 N CB -0.422 37.908 38.487 -0.262 0.000 0.975 484 N HN 0.264 nan 8.380 nan 0.000 0.433 485 F N 0.169 119.848 119.950 -0.452 0.000 2.250 485 F HA -0.122 4.405 4.527 0.000 0.000 0.301 485 F C 1.699 177.002 175.800 -0.828 0.000 1.077 485 F CA 0.226 57.773 58.000 -0.754 0.000 1.348 485 F CB -0.064 38.231 39.000 -1.175 0.000 1.040 485 F HN 0.025 nan 8.300 nan 0.000 0.509 486 L N -1.160 119.791 121.223 -0.452 0.000 2.265 486 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 486 L C 1.840 178.630 176.870 -0.132 0.000 1.117 486 L CA 1.630 56.295 54.840 -0.290 0.000 0.782 486 L CB -1.224 40.613 42.059 -0.371 0.000 0.914 486 L HN 0.151 nan 8.230 nan 0.000 0.441 487 F N -1.774 118.138 119.950 -0.063 0.000 2.710 487 F HA 0.040 4.566 4.527 -0.001 0.000 0.298 487 F C 1.094 176.890 175.800 -0.007 0.000 1.137 487 F CA -0.649 57.333 58.000 -0.030 0.000 1.444 487 F CB 0.102 39.068 39.000 -0.057 0.000 1.111 487 F HN -0.316 nan 8.300 nan 0.000 0.580 488 V N 4.283 124.286 119.914 0.149 0.000 2.450 488 V HA 0.012 4.132 4.120 -0.001 0.000 0.281 488 V C -1.751 174.464 176.094 0.201 0.000 1.019 488 V CA -1.670 60.724 62.300 0.158 0.000 1.062 488 V CB -0.159 31.768 31.823 0.174 0.000 0.979 488 V HN -0.085 nan 8.190 nan 0.000 0.477 489 P HA 0.055 nan 4.420 nan 0.000 0.261 489 P C 0.920 178.304 177.300 0.140 0.000 1.183 489 P CA 1.264 64.439 63.100 0.125 0.000 0.761 489 P CB 0.710 32.460 31.700 0.083 0.000 0.785 490 G N 2.901 111.776 108.800 0.125 0.000 2.179 490 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.260 490 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.260 490 G C 0.472 175.440 174.900 0.113 0.000 0.977 490 G CA 0.253 45.411 45.100 0.096 0.000 0.641 490 G HN 0.497 nan 8.290 nan 0.000 0.533 491 F N 1.987 121.964 119.950 0.045 0.000 2.113 491 F HA 0.298 4.825 4.527 0.000 0.000 0.297 491 F C 1.760 177.566 175.800 0.009 0.000 1.103 491 F CA 1.944 59.966 58.000 0.036 0.000 1.248 491 F CB 0.009 39.055 39.000 0.076 0.000 0.999 491 F HN 0.175 nan 8.300 nan 0.000 0.475 492 S N -0.594 115.199 115.700 0.156 0.000 2.713 492 S HA 0.195 4.665 4.470 -0.001 0.000 0.277 492 S C 0.624 175.224 174.600 0.000 0.000 1.168 492 S CA -0.268 57.959 58.200 0.045 0.000 0.994 492 S CB 1.300 64.585 63.200 0.141 0.000 1.054 492 S HN 0.287 nan 8.310 nan 0.000 0.555 493 T N 1.197 115.745 114.554 -0.009 0.000 6.268 493 T HA -0.078 4.272 4.350 -0.001 0.000 0.433 493 T C 0.054 174.761 174.700 0.010 0.000 0.851 493 T CA 1.575 63.673 62.100 -0.004 0.000 0.804 493 T CB -0.620 68.258 68.868 0.017 0.000 0.805 493 T HN 0.715 nan 8.240 nan 0.000 0.272 505 V N 0.875 120.709 119.914 -0.134 0.000 2.461 505 V HA 0.803 4.922 4.120 -0.001 0.000 0.275 505 V C 0.995 176.792 176.094 -0.495 0.000 1.047 505 V CA 0.572 62.697 62.300 -0.292 0.000 0.955 505 V CB 1.141 32.748 31.823 -0.360 0.000 0.988 505 V HN 0.546 nan 8.190 nan 0.000 0.471 506 G N 2.661 111.285 108.800 -0.294 0.000 2.816 506 G HA2 0.505 4.464 3.960 -0.001 0.000 0.288 506 G HA3 0.505 4.464 3.960 -0.001 0.000 0.288 506 G C 0.228 175.124 174.900 -0.007 0.000 1.334 506 G CA -0.821 44.205 45.100 -0.124 0.000 0.978 506 G HN 0.544 nan 8.290 nan 0.000 0.493 507 M N 0.571 120.264 119.600 0.155 0.000 2.279 507 M HA -0.037 4.443 4.480 -0.001 0.000 0.264 507 M C 2.043 178.493 176.300 0.250 0.000 1.062 507 M CA 2.133 57.573 55.300 0.234 0.000 1.099 507 M CB -0.346 32.382 32.600 0.212 0.000 1.394 507 M HN 0.639 nan 8.290 nan 0.000 0.426 508 D N -1.129 119.383 120.400 0.186 0.000 2.178 508 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 508 D C 1.826 178.173 176.300 0.078 0.000 0.974 508 D CA 1.313 55.409 54.000 0.160 0.000 0.841 508 D CB -1.027 39.855 40.800 0.135 0.000 0.953 508 D HN 0.340 nan 8.370 nan 0.000 0.478 509 V N 0.656 120.595 119.914 0.042 0.000 2.453 509 V HA -0.162 3.958 4.120 -0.001 0.000 0.247 509 V C 2.826 178.923 176.094 0.006 0.000 1.048 509 V CA 0.892 63.194 62.300 0.005 0.000 1.049 509 V CB -0.189 31.614 31.823 -0.034 0.000 0.672 509 V HN 0.099 nan 8.190 nan 0.000 0.457 510 V N 0.261 120.193 119.914 0.031 0.000 2.287 510 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 510 V C 2.432 178.524 176.094 -0.002 0.000 1.053 510 V CA 2.487 64.814 62.300 0.045 0.000 1.027 510 V CB -0.678 31.218 31.823 0.121 0.000 0.646 510 V HN 0.567 nan 8.190 nan 0.000 0.447 511 K N 0.442 120.826 120.400 -0.025 0.000 2.026 511 K HA -0.268 4.051 4.320 -0.001 0.000 0.208 511 K C 2.034 178.560 176.600 -0.124 0.000 1.048 511 K CA 2.186 58.372 56.287 -0.169 0.000 0.929 511 K CB -0.282 32.026 32.500 -0.320 0.000 0.713 511 K HN 0.510 nan 8.250 nan 0.000 0.439 512 N N -0.137 118.524 118.700 -0.066 0.000 2.104 512 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 512 N C 1.591 177.072 175.510 -0.049 0.000 1.024 512 N CA 1.575 54.594 53.050 -0.051 0.000 0.853 512 N CB 0.035 38.509 38.487 -0.022 0.000 1.008 512 N HN 0.011 nan 8.380 nan 0.000 0.424 513 V N -0.236 119.656 119.914 -0.037 0.000 2.343 513 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 513 V C 2.255 178.311 176.094 -0.064 0.000 1.051 513 V CA 1.356 63.637 62.300 -0.032 0.000 1.036 513 V CB -0.509 31.309 31.823 -0.008 0.000 0.654 513 V HN 0.215 nan 8.190 nan 0.000 0.451 514 V N -0.011 119.854 119.914 -0.081 0.000 2.295 514 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 514 V C 2.573 178.583 176.094 -0.139 0.000 1.049 514 V CA 1.973 64.200 62.300 -0.122 0.000 1.024 514 V CB -0.676 31.076 31.823 -0.118 0.000 0.648 514 V HN 0.597 nan 8.190 nan 0.000 0.447 515 E N 0.830 120.958 120.200 -0.121 0.000 2.110 515 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 515 E C 2.419 178.969 176.600 -0.082 0.000 0.988 515 E CA 1.696 58.032 56.400 -0.107 0.000 0.804 515 E CB -0.433 29.207 29.700 -0.100 0.000 0.745 515 E HN 0.762 nan 8.360 nan 0.000 0.458 516 S N 0.627 116.286 115.700 -0.067 0.000 2.474 516 S HA -0.054 4.416 4.470 -0.001 0.000 0.235 516 S C 1.817 176.394 174.600 -0.038 0.000 0.997 516 S CA 0.535 58.712 58.200 -0.039 0.000 0.949 516 S CB -0.282 62.905 63.200 -0.022 0.000 0.766 516 S HN 0.185 nan 8.310 nan 0.000 0.517 517 L N 0.857 122.020 121.223 -0.101 0.000 2.700 517 L HA 0.332 4.672 4.340 -0.001 0.000 0.234 517 L C 0.232 177.008 176.870 -0.156 0.000 1.156 517 L CA -0.270 54.474 54.840 -0.161 0.000 0.946 517 L CB -0.651 41.128 42.059 -0.465 0.000 1.216 517 L HN 0.184 nan 8.230 nan 0.000 0.493 518 N N 0.653 119.298 118.700 -0.092 0.000 2.776 518 N HA -0.132 4.607 4.740 -0.001 0.000 0.250 518 N C 0.399 175.847 175.510 -0.102 0.000 1.112 518 N CA 0.937 53.948 53.050 -0.065 0.000 0.733 518 N CB -0.972 37.510 38.487 -0.007 0.000 1.097 518 N HN 0.551 nan 8.380 nan 0.000 0.558 519 G N -1.046 107.661 108.800 -0.154 0.000 2.557 519 G HA2 0.650 4.610 3.960 -0.001 0.000 0.302 519 G HA3 0.650 4.610 3.960 -0.001 0.000 0.302 519 G C -0.545 174.281 174.900 -0.123 0.000 1.311 519 G CA 0.272 45.279 45.100 -0.155 0.000 1.030 519 G HN 0.219 nan 8.290 nan 0.000 0.509 520 S N -1.605 114.029 115.700 -0.111 0.000 2.569 520 S HA 0.716 5.185 4.470 -0.001 0.000 0.280 520 S C -1.292 173.243 174.600 -0.109 0.000 1.111 520 S CA -0.702 57.431 58.200 -0.113 0.000 0.887 520 S CB 1.463 64.615 63.200 -0.081 0.000 1.095 520 S HN 0.785 nan 8.310 nan 0.000 0.476 521 I N 2.729 123.208 120.570 -0.151 0.000 2.656 521 I HA 0.695 4.865 4.170 -0.001 0.000 0.292 521 I C -1.002 175.080 176.117 -0.059 0.000 1.144 521 I CA -0.109 61.123 61.300 -0.112 0.000 1.038 521 I CB 2.063 39.960 38.000 -0.172 0.000 1.244 521 I HN 0.836 nan 8.210 nan 0.000 0.420 522 S N 6.946 122.695 115.700 0.083 0.000 2.595 522 S HA 0.755 5.225 4.470 -0.001 0.000 0.281 522 S C -1.005 173.717 174.600 0.203 0.000 1.117 522 S CA -0.762 57.542 58.200 0.174 0.000 0.873 522 S CB 1.922 65.174 63.200 0.086 0.000 1.108 522 S HN 0.525 nan 8.310 nan 0.000 0.477 523 I N 0.919 121.598 120.570 0.183 0.000 2.569 523 I HA 0.581 4.750 4.170 -0.001 0.000 0.296 523 I C -0.432 175.704 176.117 0.032 0.000 1.028 523 I CA -0.461 60.889 61.300 0.083 0.000 1.082 523 I CB 2.208 40.203 38.000 -0.009 0.000 1.264 523 I HN 0.801 nan 8.210 nan 0.000 0.429 524 E N 3.601 123.813 120.200 0.020 0.000 2.275 524 E HA 0.611 4.960 4.350 -0.001 0.000 0.270 524 E C -1.680 174.921 176.600 0.002 0.000 0.882 524 E CA -0.364 56.042 56.400 0.010 0.000 0.758 524 E CB 2.138 31.849 29.700 0.019 0.000 1.195 524 E HN 0.520 nan 8.360 nan 0.000 0.419 525 S N 3.279 118.976 115.700 -0.005 0.000 2.543 525 S HA 0.334 4.804 4.470 -0.001 0.000 0.273 525 S C -1.794 172.803 174.600 -0.004 0.000 1.152 525 S CA -0.726 57.471 58.200 -0.006 0.000 0.910 525 S CB 1.369 64.561 63.200 -0.014 0.000 1.105 525 S HN 0.453 nan 8.310 nan 0.000 0.465 526 E N 2.596 122.796 120.200 -0.001 0.000 2.210 526 E HA 0.252 4.602 4.350 -0.001 0.000 0.266 526 E C -0.727 175.874 176.600 0.001 0.000 0.883 526 E CA -0.743 55.657 56.400 0.000 0.000 0.761 526 E CB 1.857 31.559 29.700 0.002 0.000 1.156 526 E HN 0.662 nan 8.360 nan 0.000 0.412 527 K N 2.666 123.066 120.400 0.000 0.000 2.530 527 K HA -0.140 4.180 4.320 -0.001 0.000 0.280 527 K C -0.231 176.371 176.600 0.002 0.000 1.004 527 K CA 0.603 56.891 56.287 0.001 0.000 1.071 527 K CB 0.170 32.670 32.500 0.001 0.000 0.876 527 K HN 0.405 nan 8.250 nan 0.000 0.487 528 D N 1.264 121.666 120.400 0.003 0.000 3.006 528 D HA -0.242 4.398 4.640 -0.001 0.000 0.208 528 D C 0.711 177.013 176.300 0.004 0.000 1.116 528 D CA 1.262 55.264 54.000 0.004 0.000 0.998 528 D CB -0.163 40.638 40.800 0.003 0.000 1.124 528 D HN 0.677 nan 8.370 nan 0.000 0.413 529 K N 0.847 121.249 120.400 0.004 0.000 2.172 529 K HA 0.241 4.560 4.320 -0.001 0.000 0.203 529 K C 1.104 177.708 176.600 0.006 0.000 1.040 529 K CA 1.857 58.147 56.287 0.005 0.000 0.974 529 K CB 0.696 33.199 32.500 0.005 0.000 0.857 529 K HN 0.329 nan 8.250 nan 0.000 0.464 530 G N -0.655 108.148 108.800 0.006 0.000 2.352 530 G HA2 0.095 4.055 3.960 -0.001 0.000 0.283 530 G HA3 0.095 4.055 3.960 -0.001 0.000 0.283 530 G C -1.469 173.434 174.900 0.006 0.000 1.308 530 G CA -0.597 44.508 45.100 0.007 0.000 0.892 530 G HN 0.064 nan 8.290 nan 0.000 0.504 531 T N 0.564 115.122 114.554 0.007 0.000 2.909 531 T HA 0.695 5.045 4.350 -0.001 0.000 0.299 531 T C -1.094 173.614 174.700 0.013 0.000 1.073 531 T CA -0.681 61.423 62.100 0.007 0.000 0.999 531 T CB 2.073 70.943 68.868 0.004 0.000 1.098 531 T HN 0.627 nan 8.240 nan 0.000 0.477 532 K N 2.666 123.077 120.400 0.018 0.000 2.541 532 K HA 0.554 4.874 4.320 -0.001 0.000 0.250 532 K C -1.736 174.887 176.600 0.039 0.000 0.950 532 K CA -0.526 55.778 56.287 0.028 0.000 0.805 532 K CB 1.777 34.294 32.500 0.028 0.000 1.166 532 K HN 0.461 nan 8.250 nan 0.000 0.430 533 V N 3.261 123.204 119.914 0.049 0.000 2.417 533 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 533 V C -0.167 175.970 176.094 0.072 0.000 1.024 533 V CA -0.601 61.742 62.300 0.072 0.000 0.861 533 V CB 1.712 33.584 31.823 0.081 0.000 0.985 533 V HN 0.762 nan 8.190 nan 0.000 0.436 534 T N 6.268 120.868 114.554 0.076 0.000 2.807 534 T HA 0.703 5.053 4.350 -0.001 0.000 0.279 534 T C -0.397 174.335 174.700 0.053 0.000 0.993 534 T CA -0.208 61.930 62.100 0.064 0.000 0.970 534 T CB 1.276 70.175 68.868 0.052 0.000 0.950 534 T HN 0.389 nan 8.240 nan 0.000 0.441 535 I N 2.879 123.479 120.570 0.050 0.000 2.465 535 I HA 0.485 4.655 4.170 -0.001 0.000 0.291 535 I C 0.018 176.145 176.117 0.016 0.000 1.014 535 I CA -0.898 60.415 61.300 0.022 0.000 1.093 535 I CB 1.916 39.935 38.000 0.031 0.000 1.267 535 I HN 0.322 nan 8.210 nan 0.000 0.431 536 R N 6.549 127.039 120.500 -0.017 0.000 2.494 536 R HA 0.751 5.091 4.340 -0.001 0.000 0.305 536 R C -1.340 174.924 176.300 -0.060 0.000 0.959 536 R CA -0.705 55.384 56.100 -0.019 0.000 0.864 536 R CB 2.026 32.315 30.300 -0.019 0.000 1.159 536 R HN 0.478 nan 8.270 nan 0.000 0.446 537 L N 3.928 125.118 121.223 -0.054 0.000 2.354 537 L HA 0.593 4.933 4.340 -0.001 0.000 0.269 537 L C -2.147 174.718 176.870 -0.009 0.000 1.005 537 L CA -2.517 52.250 54.840 -0.121 0.000 0.819 537 L CB 2.405 44.344 42.059 -0.199 0.000 1.311 537 L HN 0.371 nan 8.230 nan 0.000 0.423 538 P HA 0.093 nan 4.420 nan 0.000 0.271 538 P C 0.093 177.482 177.300 0.147 0.000 1.218 538 P CA -0.167 62.990 63.100 0.094 0.000 0.780 538 P CB 1.658 33.429 31.700 0.118 0.000 0.901 539 L N 0.483 121.721 121.223 0.025 0.000 2.349 539 L HA 0.057 4.397 4.340 -0.001 0.000 0.200 539 L C 1.436 178.288 176.870 -0.030 0.000 1.064 539 L CA 0.754 55.567 54.840 -0.044 0.000 0.821 539 L CB -0.570 41.388 42.059 -0.169 0.000 1.027 539 L HN 0.374 nan 8.230 nan 0.000 0.476 540 T N 0.000 114.543 114.554 -0.018 0.000 3.816 540 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 540 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 540 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658