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 1i5b_1_A DATA FIRST_RESID 352 DATA SEQUENCE GSHMVPISFV FNRFPRMVRD LAKKMNKEVN FIMRGEDTEL DRTFVEEIGE DATA SEQUENCE PLLHLLRNAI DHGIEPKEER IAKGKPPIGT LILSARHEGN NVVIEVEDDG DATA SEQUENCE RGIDKEKIIR KAIEKGLIDE SKAATLSDQE ILNFLFVPGF STKXXXXXXX DATA SEQUENCE XXGVGMDVVK NVVESLNGSI SIESEKDKGT KVTIRLPLT 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 352 G HA2 0.000 nan 3.960 nan 0.000 0.244 352 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 352 G C 0.000 174.826 174.900 -0.123 0.000 0.946 352 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 353 S N 0.440 116.027 115.700 -0.188 0.000 2.356 353 S HA 0.050 4.520 4.470 0.000 0.000 0.219 353 S C 1.066 175.335 174.600 -0.552 0.000 1.036 353 S CA 0.938 58.899 58.200 -0.397 0.000 0.965 353 S CB 0.040 62.930 63.200 -0.517 0.000 0.864 353 S HN 0.601 nan 8.310 nan 0.000 0.471 354 H N 0.907 119.919 119.070 -0.097 0.000 2.412 354 H HA 0.422 4.978 4.556 0.000 0.000 0.239 354 H C -0.552 174.701 175.328 -0.124 0.000 1.388 354 H CA -0.516 55.466 56.048 -0.110 0.000 1.148 354 H CB 0.072 29.758 29.762 -0.126 0.000 1.637 354 H HN 0.240 nan 8.280 nan 0.000 0.542 355 M N 2.041 121.617 119.600 -0.039 0.000 2.233 355 M HA 0.278 4.758 4.480 0.000 0.000 0.350 355 M C 0.118 176.403 176.300 -0.025 0.000 1.176 355 M CA -0.468 54.813 55.300 -0.032 0.000 1.150 355 M CB 1.035 33.625 32.600 -0.018 0.000 1.530 355 M HN 0.277 nan 8.290 nan 0.000 0.459 356 V N 1.162 121.067 119.914 -0.014 0.000 2.969 356 V HA 0.626 4.747 4.120 0.000 0.000 0.304 356 V C -2.780 173.391 176.094 0.128 0.000 1.192 356 V CA -2.001 60.309 62.300 0.016 0.000 0.962 356 V CB 1.864 33.568 31.823 -0.198 0.000 1.045 356 V HN 0.681 nan 8.190 nan 0.000 0.428 357 P HA 0.158 nan 4.420 nan 0.000 0.266 357 P C 0.860 178.249 177.300 0.148 0.000 1.195 357 P CA 0.205 63.393 63.100 0.147 0.000 0.768 357 P CB 1.263 33.023 31.700 0.101 0.000 0.838 358 I N 2.414 122.950 120.570 -0.056 0.000 3.241 358 I HA -0.206 3.964 4.170 0.000 0.000 0.280 358 I C 1.850 177.827 176.117 -0.233 0.000 1.320 358 I CA 0.928 62.117 61.300 -0.185 0.000 1.413 358 I CB -0.058 37.655 38.000 -0.478 0.000 1.060 358 I HN 0.353 nan 8.210 nan 0.000 0.500 359 S N -0.014 115.598 115.700 -0.147 0.000 2.474 359 S HA -0.143 4.328 4.470 0.000 0.000 0.235 359 S C 1.618 176.148 174.600 -0.117 0.000 0.997 359 S CA 0.665 58.786 58.200 -0.132 0.000 0.949 359 S CB -0.767 62.315 63.200 -0.197 0.000 0.766 359 S HN 0.479 nan 8.310 nan 0.000 0.517 360 F N 0.851 120.781 119.950 -0.032 0.000 2.451 360 F HA 0.127 4.654 4.527 0.000 0.000 0.299 360 F C 2.301 178.090 175.800 -0.018 0.000 1.101 360 F CA 0.815 58.804 58.000 -0.018 0.000 1.436 360 F CB 0.042 39.032 39.000 -0.017 0.000 1.074 360 F HN 0.284 nan 8.300 nan 0.000 0.553 361 V N -1.979 118.030 119.914 0.158 0.000 3.455 361 V HA -0.016 4.105 4.120 0.000 0.000 0.250 361 V C 1.879 177.941 176.094 -0.054 0.000 1.230 361 V CA 0.622 62.970 62.300 0.081 0.000 1.105 361 V CB -0.216 31.727 31.823 0.201 0.000 0.850 361 V HN 0.061 nan 8.190 nan 0.000 0.461 362 F N 2.869 122.728 119.950 -0.152 0.000 2.128 362 F HA -0.028 4.499 4.527 0.000 0.000 0.295 362 F C 2.321 178.039 175.800 -0.136 0.000 1.100 362 F CA 1.767 59.713 58.000 -0.090 0.000 1.260 362 F CB -1.280 37.769 39.000 0.080 0.000 1.009 362 F HN 0.563 nan 8.300 nan 0.000 0.476 363 N N 1.161 119.907 118.700 0.078 0.000 2.334 363 N HA -0.268 4.472 4.740 0.000 0.000 0.187 363 N C 1.578 177.077 175.510 -0.019 0.000 1.016 363 N CA 1.486 54.552 53.050 0.025 0.000 0.879 363 N CB -0.799 37.671 38.487 -0.028 0.000 0.965 363 N HN 0.432 nan 8.380 nan 0.000 0.438 364 R N -0.563 119.844 120.500 -0.155 0.000 2.313 364 R HA 0.070 4.410 4.340 0.000 0.000 0.199 364 R C 0.851 177.128 176.300 -0.040 0.000 0.958 364 R CA 0.201 56.220 56.100 -0.136 0.000 1.047 364 R CB -0.433 29.743 30.300 -0.207 0.000 0.955 364 R HN 0.318 nan 8.270 nan 0.000 0.481 365 F N 1.156 121.156 119.950 0.082 0.000 2.270 365 F HA 0.152 4.680 4.527 0.000 0.000 0.295 365 F C -0.673 175.119 175.800 -0.013 0.000 1.087 365 F CA -0.618 57.394 58.000 0.021 0.000 1.365 365 F CB -0.552 38.477 39.000 0.048 0.000 1.056 365 F HN 0.098 nan 8.300 nan 0.000 0.506 366 P HA -0.231 nan 4.420 nan 0.000 0.215 366 P C 1.365 178.727 177.300 0.104 0.000 1.157 366 P CA 1.554 64.838 63.100 0.306 0.000 0.874 366 P CB -0.033 31.840 31.700 0.288 0.000 0.790 367 R N -0.172 120.379 120.500 0.085 0.000 2.075 367 R HA -0.011 4.330 4.340 0.000 0.000 0.232 367 R C 2.132 178.438 176.300 0.010 0.000 1.126 367 R CA 1.840 57.964 56.100 0.041 0.000 0.963 367 R CB -1.532 28.792 30.300 0.039 0.000 0.858 367 R HN 0.138 nan 8.270 nan 0.000 0.435 368 M N -0.422 119.193 119.600 0.026 0.000 2.117 368 M HA -0.137 4.344 4.480 0.000 0.000 0.262 368 M C 2.106 178.350 176.300 -0.094 0.000 1.065 368 M CA 1.526 56.827 55.300 0.002 0.000 1.114 368 M CB -0.245 32.407 32.600 0.087 0.000 1.361 368 M HN -0.002 nan 8.290 nan 0.000 0.408 369 V N 0.143 119.934 119.914 -0.205 0.000 2.307 369 V HA -0.252 3.869 4.120 0.000 0.000 0.245 369 V C 2.404 178.385 176.094 -0.189 0.000 1.045 369 V CA 1.938 64.034 62.300 -0.340 0.000 1.024 369 V CB -0.739 30.623 31.823 -0.768 0.000 0.651 369 V HN 0.440 nan 8.190 nan 0.000 0.449 370 R N 0.213 120.646 120.500 -0.111 0.000 2.091 370 R HA -0.185 4.156 4.340 0.000 0.000 0.238 370 R C 1.951 178.224 176.300 -0.046 0.000 1.136 370 R CA 2.039 58.109 56.100 -0.051 0.000 0.959 370 R CB -0.314 29.982 30.300 -0.007 0.000 0.856 370 R HN 0.530 nan 8.270 nan 0.000 0.437 371 D N 0.046 120.420 120.400 -0.044 0.000 2.183 371 D HA -0.102 4.539 4.640 0.000 0.000 0.203 371 D C 1.866 178.138 176.300 -0.048 0.000 0.969 371 D CA 0.853 54.832 54.000 -0.035 0.000 0.842 371 D CB 0.016 40.802 40.800 -0.022 0.000 0.957 371 D HN 0.303 nan 8.370 nan 0.000 0.484 372 L N 0.659 121.839 121.223 -0.071 0.000 2.109 372 L HA -0.070 4.270 4.340 0.000 0.000 0.207 372 L C 2.509 179.330 176.870 -0.081 0.000 1.086 372 L CA 0.858 55.649 54.840 -0.082 0.000 0.760 372 L CB -0.337 41.653 42.059 -0.116 0.000 0.910 372 L HN -0.030 nan 8.230 nan 0.000 0.437 373 A N 0.346 123.116 122.820 -0.083 0.000 1.873 373 A HA -0.250 4.070 4.320 0.000 0.000 0.215 373 A C 2.389 179.944 177.584 -0.048 0.000 1.186 373 A CA 1.932 53.928 52.037 -0.068 0.000 0.616 373 A CB -0.420 18.544 19.000 -0.061 0.000 0.823 373 A HN 0.322 nan 8.150 nan 0.000 0.442 374 K N 0.032 120.408 120.400 -0.039 0.000 2.097 374 K HA -0.182 4.138 4.320 0.000 0.000 0.206 374 K C 2.140 178.723 176.600 -0.029 0.000 1.049 374 K CA 1.779 58.050 56.287 -0.028 0.000 0.933 374 K CB -0.178 32.310 32.500 -0.021 0.000 0.717 374 K HN 0.451 nan 8.250 nan 0.000 0.442 375 K N 0.273 120.653 120.400 -0.035 0.000 2.097 375 K HA -0.084 4.236 4.320 0.000 0.000 0.205 375 K C 1.522 178.099 176.600 -0.037 0.000 1.050 375 K CA 1.430 57.698 56.287 -0.033 0.000 0.938 375 K CB 0.041 32.520 32.500 -0.035 0.000 0.718 375 K HN 0.196 nan 8.250 nan 0.000 0.442 376 M N 1.136 120.707 119.600 -0.048 0.000 2.453 376 M HA 0.083 4.563 4.480 0.000 0.000 0.239 376 M C -0.469 175.805 176.300 -0.043 0.000 1.151 376 M CA -0.057 55.212 55.300 -0.053 0.000 0.989 376 M CB 0.328 32.883 32.600 -0.075 0.000 1.548 376 M HN 0.081 nan 8.290 nan 0.000 0.479 377 N N 2.326 121.005 118.700 -0.035 0.000 2.714 377 N HA -0.122 4.618 4.740 0.000 0.000 0.253 377 N C -1.124 174.369 175.510 -0.028 0.000 1.024 377 N CA 1.002 54.035 53.050 -0.027 0.000 0.726 377 N CB -0.602 37.872 38.487 -0.023 0.000 0.908 377 N HN 0.330 nan 8.380 nan 0.000 0.542 378 K N 0.746 121.126 120.400 -0.033 0.000 2.318 378 K HA 0.390 4.711 4.320 0.000 0.000 0.249 378 K C 0.228 176.813 176.600 -0.026 0.000 0.942 378 K CA -0.478 55.790 56.287 -0.032 0.000 0.808 378 K CB 1.896 34.369 32.500 -0.045 0.000 1.189 378 K HN 0.024 nan 8.250 nan 0.000 0.428 379 E N 2.104 122.293 120.200 -0.017 0.000 2.113 379 E HA 0.325 4.675 4.350 0.000 0.000 0.273 379 E C -0.639 175.958 176.600 -0.004 0.000 0.924 379 E CA -0.658 55.737 56.400 -0.008 0.000 0.764 379 E CB 1.606 31.304 29.700 -0.004 0.000 1.104 379 E HN 0.400 nan 8.360 nan 0.000 0.406 380 V N 1.034 120.949 119.914 0.001 0.000 2.760 380 V HA 0.485 4.606 4.120 0.000 0.000 0.309 380 V C -0.442 175.681 176.094 0.050 0.000 1.077 380 V CA -1.240 61.070 62.300 0.016 0.000 0.910 380 V CB 1.985 33.807 31.823 -0.001 0.000 1.008 380 V HN 0.418 nan 8.190 nan 0.000 0.424 381 N N 3.286 122.024 118.700 0.063 0.000 2.426 381 N HA 0.439 5.179 4.740 0.000 0.000 0.257 381 N C -1.260 174.340 175.510 0.149 0.000 1.002 381 N CA -0.398 52.701 53.050 0.082 0.000 0.942 381 N CB 0.987 39.501 38.487 0.045 0.000 1.112 381 N HN 0.780 nan 8.380 nan 0.000 0.499 382 F N 5.510 125.450 119.950 -0.017 0.000 2.405 382 F HA 0.536 5.063 4.527 0.000 0.000 0.355 382 F C -0.676 175.117 175.800 -0.012 0.000 1.121 382 F CA -1.249 56.737 58.000 -0.024 0.000 1.112 382 F CB 0.353 39.338 39.000 -0.025 0.000 1.126 382 F HN 0.363 nan 8.300 nan 0.000 0.481 383 I N 7.453 127.757 120.570 -0.442 0.000 2.406 383 I HA 0.365 4.536 4.170 0.000 0.000 0.290 383 I C -0.651 175.090 176.117 -0.626 0.000 0.999 383 I CA -0.622 60.419 61.300 -0.432 0.000 1.124 383 I CB 1.785 39.678 38.000 -0.179 0.000 1.289 383 I HN 0.451 nan 8.210 nan 0.000 0.441 384 M N 6.289 125.594 119.600 -0.493 0.000 2.181 384 M HA 0.526 5.006 4.480 0.000 0.000 0.323 384 M C -0.728 175.539 176.300 -0.056 0.000 1.004 384 M CA -0.476 54.642 55.300 -0.302 0.000 0.941 384 M CB 2.041 34.499 32.600 -0.236 0.000 1.579 384 M HN 0.488 nan 8.290 nan 0.000 0.427 385 R N 0.606 121.134 120.500 0.046 0.000 2.670 385 R HA 0.628 4.969 4.340 0.000 0.000 0.289 385 R C 0.557 176.934 176.300 0.130 0.000 0.965 385 R CA -0.401 55.740 56.100 0.068 0.000 0.899 385 R CB 1.918 32.238 30.300 0.033 0.000 1.173 385 R HN 1.011 nan 8.270 nan 0.000 0.456 386 G N 1.854 110.693 108.800 0.065 0.000 2.198 386 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 386 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 386 G C 0.169 175.035 174.900 -0.056 0.000 1.042 386 G CA 0.343 45.453 45.100 0.017 0.000 0.791 386 G HN 0.711 nan 8.290 nan 0.000 0.502 387 E N 0.691 120.878 120.200 -0.023 0.000 2.515 387 E HA 0.066 4.416 4.350 0.000 0.000 0.201 387 E C 1.780 178.299 176.600 -0.135 0.000 1.071 387 E CA 1.096 57.422 56.400 -0.124 0.000 0.880 387 E CB 0.030 29.751 29.700 0.035 0.000 0.828 387 E HN 0.701 nan 8.360 nan 0.000 0.540 388 D N -0.552 119.803 120.400 -0.075 0.000 2.349 388 D HA -0.028 4.612 4.640 0.000 0.000 0.214 388 D C -0.072 176.215 176.300 -0.022 0.000 1.063 388 D CA -0.084 53.892 54.000 -0.040 0.000 0.847 388 D CB -0.335 40.460 40.800 -0.009 0.000 0.933 388 D HN -0.198 nan 8.370 nan 0.000 0.513 389 T N 2.303 116.814 114.554 -0.072 0.000 2.817 389 T HA 0.046 4.397 4.350 0.000 0.000 0.295 389 T C 0.296 174.977 174.700 -0.033 0.000 0.958 389 T CA -0.041 62.022 62.100 -0.061 0.000 1.157 389 T CB 0.980 69.726 68.868 -0.202 0.000 0.898 389 T HN 0.031 nan 8.240 nan 0.000 0.536 390 E N 3.404 123.649 120.200 0.075 0.000 2.313 390 E HA 0.501 4.851 4.350 0.000 0.000 0.276 390 E C 0.078 176.728 176.600 0.082 0.000 1.031 390 E CA -0.346 56.101 56.400 0.078 0.000 0.857 390 E CB 1.325 31.081 29.700 0.094 0.000 1.040 390 E HN 0.597 nan 8.360 nan 0.000 0.408 391 L N -0.944 120.309 121.223 0.050 0.000 2.540 391 L HA 0.498 4.838 4.340 0.000 0.000 0.256 391 L C -0.495 176.354 176.870 -0.035 0.000 1.001 391 L CA -1.291 53.583 54.840 0.057 0.000 0.843 391 L CB 1.862 43.995 42.059 0.124 0.000 1.436 391 L HN 0.183 nan 8.230 nan 0.000 0.410 392 D N 1.010 121.301 120.400 -0.183 0.000 2.533 392 D HA 0.013 4.653 4.640 0.000 0.000 0.236 392 D C 1.587 177.713 176.300 -0.289 0.000 1.137 392 D CA 0.503 54.278 54.000 -0.376 0.000 0.867 392 D CB 1.069 41.330 40.800 -0.899 0.000 1.170 392 D HN 0.691 nan 8.370 nan 0.000 0.474 393 R N 1.842 122.231 120.500 -0.186 0.000 2.127 393 R HA -0.162 4.179 4.340 0.000 0.000 0.238 393 R C 1.351 177.583 176.300 -0.113 0.000 1.134 393 R CA 1.462 57.476 56.100 -0.143 0.000 0.975 393 R CB -0.808 29.398 30.300 -0.157 0.000 0.865 393 R HN 0.388 nan 8.270 nan 0.000 0.447 394 T N 1.312 115.763 114.554 -0.172 0.000 2.746 394 T HA -0.083 4.268 4.350 0.000 0.000 0.267 394 T C 1.569 176.366 174.700 0.161 0.000 1.039 394 T CA 1.735 63.805 62.100 -0.051 0.000 1.142 394 T CB -0.290 68.532 68.868 -0.077 0.000 0.866 394 T HN 0.287 nan 8.240 nan 0.000 0.444 395 F N 0.864 120.821 119.950 0.012 0.000 2.084 395 F HA -0.127 4.401 4.527 0.000 0.000 0.296 395 F C 2.667 178.493 175.800 0.044 0.000 1.111 395 F CA 0.255 58.273 58.000 0.030 0.000 1.224 395 F CB -0.728 38.292 39.000 0.033 0.000 0.991 395 F HN -0.060 nan 8.300 nan 0.000 0.471 396 V N 0.671 120.718 119.914 0.222 0.000 2.317 396 V HA -0.331 3.789 4.120 0.000 0.000 0.251 396 V C 1.796 177.970 176.094 0.133 0.000 1.065 396 V CA 2.183 64.575 62.300 0.154 0.000 1.049 396 V CB -0.770 31.103 31.823 0.084 0.000 0.651 396 V HN 0.387 nan 8.190 nan 0.000 0.450 397 E N -0.676 119.581 120.200 0.094 0.000 2.427 397 E HA -0.108 4.242 4.350 0.000 0.000 0.196 397 E C 1.860 178.516 176.600 0.095 0.000 1.028 397 E CA 0.589 57.032 56.400 0.073 0.000 0.864 397 E CB 0.045 29.762 29.700 0.029 0.000 0.813 397 E HN 0.610 nan 8.360 nan 0.000 0.514 398 E N -0.087 120.190 120.200 0.129 0.000 2.465 398 E HA 0.037 4.388 4.350 0.000 0.000 0.209 398 E C 1.457 178.129 176.600 0.121 0.000 0.951 398 E CA 0.032 56.502 56.400 0.116 0.000 0.997 398 E CB 0.387 30.159 29.700 0.120 0.000 1.025 398 E HN 0.144 nan 8.360 nan 0.000 0.500 399 I N 1.196 121.858 120.570 0.154 0.000 3.428 399 I HA 0.035 4.206 4.170 0.000 0.000 0.286 399 I C 1.861 178.115 176.117 0.228 0.000 1.287 399 I CA 0.484 61.885 61.300 0.169 0.000 1.396 399 I CB -0.055 38.061 38.000 0.193 0.000 1.062 399 I HN 0.019 nan 8.210 nan 0.000 0.471 400 G N 0.488 109.422 108.800 0.223 0.000 2.433 400 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 400 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 400 G C 1.404 176.472 174.900 0.280 0.000 1.186 400 G CA 1.030 46.302 45.100 0.286 0.000 0.779 400 G HN 0.517 nan 8.290 nan 0.000 0.543 401 E N 1.326 121.632 120.200 0.177 0.000 2.049 401 E HA -0.129 4.222 4.350 0.000 0.000 0.198 401 E C 0.041 176.726 176.600 0.142 0.000 1.007 401 E CA 1.465 57.948 56.400 0.138 0.000 0.809 401 E CB -1.199 28.550 29.700 0.082 0.000 0.749 401 E HN 0.352 nan 8.360 nan 0.000 0.450 402 P HA -0.197 nan 4.420 nan 0.000 0.213 402 P C 1.418 178.792 177.300 0.123 0.000 1.170 402 P CA 1.219 64.396 63.100 0.127 0.000 0.902 402 P CB -0.047 31.715 31.700 0.103 0.000 0.789 403 L N -1.678 119.617 121.223 0.119 0.000 2.013 403 L HA -0.206 4.134 4.340 0.000 0.000 0.212 403 L C 2.451 179.200 176.870 -0.201 0.000 1.073 403 L CA 1.171 56.006 54.840 -0.009 0.000 0.753 403 L CB -1.119 40.990 42.059 0.085 0.000 0.890 403 L HN 0.012 nan 8.230 nan 0.000 0.432 404 L N -0.549 120.613 121.223 -0.101 0.000 2.079 404 L HA -0.274 4.066 4.340 0.000 0.000 0.210 404 L C 2.521 179.349 176.870 -0.071 0.000 1.081 404 L CA 1.909 56.657 54.840 -0.152 0.000 0.752 404 L CB -0.685 41.441 42.059 0.111 0.000 0.896 404 L HN 0.244 nan 8.230 nan 0.000 0.433 405 H N -1.092 117.942 119.070 -0.060 0.000 2.389 405 H HA -0.049 4.507 4.556 0.000 0.000 0.299 405 H C 2.045 177.345 175.328 -0.046 0.000 1.081 405 H CA 1.919 57.947 56.048 -0.034 0.000 1.345 405 H CB -0.026 29.743 29.762 0.012 0.000 1.393 405 H HN 0.372 nan 8.280 nan 0.000 0.520 406 L N -0.473 120.703 121.223 -0.078 0.000 2.072 406 L HA -0.129 4.211 4.340 0.000 0.000 0.205 406 L C 2.340 179.104 176.870 -0.178 0.000 1.079 406 L CA 0.798 55.568 54.840 -0.116 0.000 0.752 406 L CB -0.403 41.631 42.059 -0.041 0.000 0.906 406 L HN 0.292 nan 8.230 nan 0.000 0.436 407 L N -0.276 120.803 121.223 -0.239 0.000 2.046 407 L HA -0.221 4.120 4.340 0.000 0.000 0.208 407 L C 2.835 179.552 176.870 -0.255 0.000 1.077 407 L CA 1.288 55.955 54.840 -0.288 0.000 0.747 407 L CB -0.491 41.286 42.059 -0.470 0.000 0.896 407 L HN 0.271 nan 8.230 nan 0.000 0.432 408 R N 0.220 120.571 120.500 -0.248 0.000 2.092 408 R HA -0.155 4.185 4.340 0.000 0.000 0.231 408 R C 2.136 178.283 176.300 -0.256 0.000 1.119 408 R CA 1.462 57.426 56.100 -0.227 0.000 0.970 408 R CB -0.087 30.105 30.300 -0.179 0.000 0.864 408 R HN 0.300 nan 8.270 nan 0.000 0.440 409 N N 0.636 119.167 118.700 -0.281 0.000 2.104 409 N HA -0.149 4.592 4.740 0.000 0.000 0.190 409 N C 1.551 176.996 175.510 -0.108 0.000 1.024 409 N CA 1.715 54.660 53.050 -0.176 0.000 0.853 409 N CB -0.419 37.997 38.487 -0.118 0.000 1.008 409 N HN 0.373 nan 8.380 nan 0.000 0.424 410 A N 0.776 123.528 122.820 -0.112 0.000 1.902 410 A HA -0.066 4.254 4.320 0.000 0.000 0.217 410 A C 2.292 179.821 177.584 -0.092 0.000 1.181 410 A CA 1.011 53.003 52.037 -0.076 0.000 0.623 410 A CB -0.621 18.334 19.000 -0.075 0.000 0.818 410 A HN 0.270 nan 8.150 nan 0.000 0.443 411 I N -0.514 119.974 120.570 -0.137 0.000 2.439 411 I HA -0.151 4.019 4.170 0.000 0.000 0.251 411 I C 2.234 178.260 176.117 -0.151 0.000 1.139 411 I CA 1.477 62.696 61.300 -0.134 0.000 1.438 411 I CB -0.245 37.662 38.000 -0.155 0.000 1.085 411 I HN 0.385 nan 8.210 nan 0.000 0.427 412 D N 0.471 120.732 120.400 -0.231 0.000 2.165 412 D HA -0.165 4.475 4.640 0.000 0.000 0.213 412 D C 2.175 178.296 176.300 -0.299 0.000 0.983 412 D CA 1.636 55.438 54.000 -0.330 0.000 0.881 412 D CB -0.125 40.343 40.800 -0.553 0.000 1.028 412 D HN 0.282 nan 8.370 nan 0.000 0.457 413 H N -0.594 118.439 119.070 -0.062 0.000 2.512 413 H HA 0.240 4.796 4.556 0.000 0.000 0.279 413 H C 1.809 177.111 175.328 -0.044 0.000 0.999 413 H CA 0.949 56.968 56.048 -0.049 0.000 1.283 413 H CB -0.103 29.628 29.762 -0.051 0.000 1.421 413 H HN 0.258 nan 8.280 nan 0.000 0.554 414 G N 2.316 111.143 108.800 0.045 0.000 2.658 414 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 414 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 414 G C 0.739 175.639 174.900 -0.001 0.000 1.319 414 G CA -0.229 44.881 45.100 0.018 0.000 0.885 414 G HN 0.048 nan 8.290 nan 0.000 0.553 415 I N 2.404 122.962 120.570 -0.019 0.000 2.741 415 I HA 0.106 4.276 4.170 0.000 0.000 0.288 415 I C -0.085 176.021 176.117 -0.019 0.000 1.192 415 I CA -0.151 61.138 61.300 -0.018 0.000 1.426 415 I CB 0.145 38.130 38.000 -0.024 0.000 1.367 415 I HN 0.324 nan 8.210 nan 0.000 0.563 416 E N 7.918 128.111 120.200 -0.011 0.000 2.318 416 E HA 0.373 4.723 4.350 0.000 0.000 0.265 416 E C -2.304 174.288 176.600 -0.013 0.000 1.069 416 E CA -1.653 54.740 56.400 -0.010 0.000 0.893 416 E CB -0.013 29.684 29.700 -0.004 0.000 1.076 416 E HN 0.359 nan 8.360 nan 0.000 0.414 417 P HA -0.096 nan 4.420 nan 0.000 0.267 417 P C 0.375 177.669 177.300 -0.009 0.000 1.200 417 P CA 0.057 63.148 63.100 -0.014 0.000 0.772 417 P CB 0.624 32.316 31.700 -0.013 0.000 0.855 418 K N 2.812 123.207 120.400 -0.009 0.000 2.059 418 K HA -0.277 4.043 4.320 0.000 0.000 0.212 418 K C 1.640 178.237 176.600 -0.004 0.000 1.050 418 K CA 2.346 58.630 56.287 -0.005 0.000 0.927 418 K CB -0.183 32.314 32.500 -0.005 0.000 0.714 418 K HN 0.509 nan 8.250 nan 0.000 0.447 419 E N 0.492 120.689 120.200 -0.005 0.000 2.209 419 E HA -0.241 4.109 4.350 0.000 0.000 0.196 419 E C 1.794 178.392 176.600 -0.004 0.000 0.993 419 E CA 1.783 58.181 56.400 -0.004 0.000 0.819 419 E CB -0.233 29.465 29.700 -0.005 0.000 0.745 419 E HN 0.540 nan 8.360 nan 0.000 0.477 420 E N 0.661 120.858 120.200 -0.004 0.000 2.076 420 E HA -0.069 4.282 4.350 0.000 0.000 0.190 420 E C 2.145 178.744 176.600 -0.003 0.000 0.979 420 E CA 0.412 56.810 56.400 -0.003 0.000 0.807 420 E CB 0.055 29.753 29.700 -0.004 0.000 0.761 420 E HN 0.205 nan 8.360 nan 0.000 0.454 421 R N 0.272 120.771 120.500 -0.003 0.000 2.120 421 R HA -0.089 4.251 4.340 0.000 0.000 0.234 421 R C 2.401 178.700 176.300 -0.001 0.000 1.123 421 R CA 1.232 57.331 56.100 -0.002 0.000 0.975 421 R CB -0.191 30.108 30.300 -0.002 0.000 0.866 421 R HN 0.303 nan 8.270 nan 0.000 0.446 422 I N 0.368 120.938 120.570 -0.001 0.000 2.133 422 I HA -0.243 3.928 4.170 0.000 0.000 0.238 422 I C 2.553 178.670 176.117 -0.001 0.000 1.074 422 I CA 1.241 62.540 61.300 -0.001 0.000 1.342 422 I CB -0.484 37.516 38.000 -0.001 0.000 1.053 422 I HN 0.183 nan 8.210 nan 0.000 0.404 423 A N 0.644 123.463 122.820 -0.001 0.000 2.024 423 A HA -0.231 4.090 4.320 0.000 0.000 0.220 423 A C 2.173 179.757 177.584 -0.001 0.000 1.164 423 A CA 1.678 53.714 52.037 -0.001 0.000 0.643 423 A CB -0.475 18.523 19.000 -0.002 0.000 0.806 423 A HN 0.389 nan 8.150 nan 0.000 0.451 424 K N -1.701 118.699 120.400 -0.001 0.000 2.459 424 K HA 0.225 4.546 4.320 0.000 0.000 0.193 424 K C 0.905 177.505 176.600 -0.000 0.000 1.030 424 K CA 0.454 56.741 56.287 -0.000 0.000 1.026 424 K CB -0.008 32.492 32.500 -0.000 0.000 0.809 424 K HN 0.674 nan 8.250 nan 0.000 0.504 425 G N 2.228 111.028 108.800 0.000 0.000 2.171 425 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 425 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 425 G C -0.472 174.428 174.900 0.001 0.000 1.039 425 G CA 0.035 45.135 45.100 0.000 0.000 0.759 425 G HN 0.225 nan 8.290 nan 0.000 0.501 426 K N -0.311 120.090 120.400 0.001 0.000 2.295 426 K HA 0.566 4.886 4.320 0.000 0.000 0.239 426 K C -2.675 173.926 176.600 0.002 0.000 0.991 426 K CA -2.359 53.929 56.287 0.001 0.000 0.845 426 K CB 1.699 34.200 32.500 0.001 0.000 1.197 426 K HN -0.081 nan 8.250 nan 0.000 0.441 427 P HA -0.009 nan 4.420 nan 0.000 0.261 427 P C -2.179 175.122 177.300 0.002 0.000 1.183 427 P CA -0.787 62.314 63.100 0.003 0.000 0.761 427 P CB 0.219 31.921 31.700 0.004 0.000 0.785 428 P HA -0.172 nan 4.420 nan 0.000 0.217 428 P C 0.299 177.600 177.300 0.002 0.000 1.158 428 P CA 1.420 64.521 63.100 0.001 0.000 0.887 428 P CB -0.005 31.696 31.700 0.002 0.000 0.792 429 I N -0.886 119.687 120.570 0.004 0.000 2.428 429 I HA 0.252 4.422 4.170 0.000 0.000 0.289 429 I C 1.205 177.326 176.117 0.007 0.000 1.019 429 I CA -0.776 60.528 61.300 0.006 0.000 1.351 429 I CB 1.108 39.113 38.000 0.009 0.000 1.412 429 I HN -0.095 nan 8.210 nan 0.000 0.513 430 G N 3.499 112.304 108.800 0.007 0.000 2.476 430 G HA2 0.495 4.455 3.960 0.000 0.000 0.286 430 G HA3 0.495 4.455 3.960 0.000 0.000 0.286 430 G C -0.618 174.294 174.900 0.020 0.000 1.177 430 G CA -0.170 44.935 45.100 0.009 0.000 0.870 430 G HN 0.523 nan 8.290 nan 0.000 0.528 431 T N 0.754 115.322 114.554 0.023 0.000 2.824 431 T HA 0.450 4.800 4.350 0.000 0.000 0.282 431 T C -1.094 173.635 174.700 0.048 0.000 0.993 431 T CA -0.275 61.847 62.100 0.036 0.000 0.967 431 T CB 1.479 70.360 68.868 0.022 0.000 0.960 431 T HN 0.373 nan 8.240 nan 0.000 0.441 432 L N 5.149 126.429 121.223 0.096 0.000 2.376 432 L HA 0.697 5.037 4.340 0.000 0.000 0.275 432 L C -1.503 175.465 176.870 0.164 0.000 0.987 432 L CA -0.626 54.296 54.840 0.136 0.000 0.828 432 L CB 0.905 43.064 42.059 0.166 0.000 1.249 432 L HN 0.632 nan 8.230 nan 0.000 0.409 433 I N 5.767 126.381 120.570 0.074 0.000 2.389 433 I HA 0.395 4.565 4.170 0.000 0.000 0.288 433 I C -1.059 175.056 176.117 -0.003 0.000 0.999 433 I CA -0.757 60.537 61.300 -0.011 0.000 1.129 433 I CB 1.888 39.877 38.000 -0.020 0.000 1.288 433 I HN 0.461 nan 8.210 nan 0.000 0.444 434 L N 7.556 128.727 121.223 -0.087 0.000 2.298 434 L HA 0.650 4.990 4.340 0.000 0.000 0.284 434 L C -0.115 176.747 176.870 -0.013 0.000 1.013 434 L CA 0.282 55.070 54.840 -0.086 0.000 0.824 434 L CB 1.183 43.121 42.059 -0.201 0.000 1.221 434 L HN 0.717 nan 8.230 nan 0.000 0.418 435 S N 3.720 119.491 115.700 0.118 0.000 2.595 435 S HA 1.012 5.482 4.470 0.000 0.000 0.281 435 S C -0.773 173.991 174.600 0.272 0.000 1.117 435 S CA -0.325 58.003 58.200 0.214 0.000 0.873 435 S CB 1.824 65.082 63.200 0.097 0.000 1.108 435 S HN 1.062 nan 8.310 nan 0.000 0.477 436 A N 1.467 124.404 122.820 0.196 0.000 2.435 436 A HA 0.999 5.320 4.320 0.000 0.000 0.304 436 A C -0.320 177.246 177.584 -0.030 0.000 1.064 436 A CA -1.056 51.016 52.037 0.059 0.000 0.727 436 A CB 1.390 20.343 19.000 -0.078 0.000 1.284 436 A HN 1.279 nan 8.150 nan 0.000 0.415 437 R N 0.747 121.190 120.500 -0.095 0.000 2.741 437 R HA 0.550 4.891 4.340 0.000 0.000 0.274 437 R C -1.710 174.463 176.300 -0.211 0.000 1.029 437 R CA -0.948 55.084 56.100 -0.114 0.000 0.880 437 R CB 0.659 30.956 30.300 -0.005 0.000 1.264 437 R HN 0.715 nan 8.270 nan 0.000 0.465 438 H N -0.448 118.637 119.070 0.026 0.000 2.457 438 H HA 0.389 4.945 4.556 0.000 0.000 0.335 438 H C -1.108 174.234 175.328 0.023 0.000 1.115 438 H CA -0.589 55.474 56.048 0.025 0.000 1.219 438 H CB 2.007 31.780 29.762 0.019 0.000 1.471 438 H HN 0.584 nan 8.280 nan 0.000 0.491 439 E N 2.904 123.191 120.200 0.144 0.000 2.580 439 E HA 0.365 4.715 4.350 0.000 0.000 0.248 439 E C 0.304 176.952 176.600 0.080 0.000 1.018 439 E CA 0.065 56.517 56.400 0.087 0.000 0.775 439 E CB 0.277 30.011 29.700 0.055 0.000 1.378 439 E HN 0.954 nan 8.360 nan 0.000 0.401 440 G N 4.387 113.229 108.800 0.069 0.000 2.550 440 G HA2 -0.406 3.555 3.960 0.000 0.000 0.277 440 G HA3 -0.406 3.555 3.960 0.000 0.000 0.277 440 G C 0.227 175.165 174.900 0.064 0.000 1.190 440 G CA 0.267 45.397 45.100 0.049 0.000 0.971 440 G HN 0.779 nan 8.290 nan 0.000 0.559 441 N N 0.954 119.688 118.700 0.056 0.000 2.597 441 N HA 0.220 4.961 4.740 0.000 0.000 0.269 441 N C -0.072 175.491 175.510 0.088 0.000 1.204 441 N CA -0.043 53.047 53.050 0.067 0.000 0.947 441 N CB -0.236 38.278 38.487 0.045 0.000 1.258 441 N HN 0.600 nan 8.380 nan 0.000 0.508 442 N N 0.030 118.793 118.700 0.105 0.000 2.235 442 N HA 0.263 5.004 4.740 0.000 0.000 0.293 442 N C -1.517 174.053 175.510 0.100 0.000 1.083 442 N CA -0.752 52.353 53.050 0.091 0.000 0.801 442 N CB 2.835 41.355 38.487 0.054 0.000 1.559 442 N HN -0.113 nan 8.380 nan 0.000 0.472 443 V N 2.302 122.257 119.914 0.067 0.000 2.427 443 V HA 0.368 4.488 4.120 0.000 0.000 0.286 443 V C -0.200 175.887 176.094 -0.010 0.000 1.034 443 V CA -0.509 61.779 62.300 -0.020 0.000 0.893 443 V CB 1.533 33.353 31.823 -0.004 0.000 0.982 443 V HN 0.336 nan 8.190 nan 0.000 0.452 444 V N 6.784 126.681 119.914 -0.029 0.000 2.409 444 V HA 0.527 4.647 4.120 0.000 0.000 0.291 444 V C -0.229 175.883 176.094 0.029 0.000 1.020 444 V CA -0.397 61.907 62.300 0.007 0.000 0.848 444 V CB 1.606 33.438 31.823 0.015 0.000 0.990 444 V HN 0.662 nan 8.190 nan 0.000 0.430 445 I N 4.319 124.927 120.570 0.063 0.000 2.404 445 I HA 0.590 4.760 4.170 0.000 0.000 0.293 445 I C -0.192 175.984 176.117 0.099 0.000 0.992 445 I CA -0.443 60.933 61.300 0.126 0.000 1.149 445 I CB 1.925 40.036 38.000 0.184 0.000 1.315 445 I HN 0.592 nan 8.210 nan 0.000 0.446 446 E N 4.565 124.826 120.200 0.102 0.000 2.288 446 E HA 0.620 4.971 4.350 0.000 0.000 0.268 446 E C -1.458 175.171 176.600 0.049 0.000 0.885 446 E CA -0.794 55.645 56.400 0.065 0.000 0.767 446 E CB 3.326 33.056 29.700 0.051 0.000 1.220 446 E HN 0.227 nan 8.360 nan 0.000 0.427 447 V N 2.222 122.154 119.914 0.029 0.000 2.376 447 V HA 0.332 4.452 4.120 0.000 0.000 0.287 447 V C -0.627 175.474 176.094 0.012 0.000 1.015 447 V CA -0.559 61.746 62.300 0.008 0.000 0.834 447 V CB 1.449 33.260 31.823 -0.021 0.000 1.001 447 V HN 0.647 nan 8.190 nan 0.000 0.428 448 E N 3.586 123.795 120.200 0.016 0.000 2.234 448 E HA 0.602 4.953 4.350 0.000 0.000 0.266 448 E C -1.549 175.060 176.600 0.016 0.000 0.877 448 E CA -0.618 55.790 56.400 0.014 0.000 0.758 448 E CB 2.171 31.880 29.700 0.016 0.000 1.170 448 E HN 0.927 nan 8.360 nan 0.000 0.415 449 D N 1.691 122.097 120.400 0.009 0.000 2.490 449 D HA 0.222 4.863 4.640 0.000 0.000 0.232 449 D C -0.700 175.604 176.300 0.007 0.000 1.053 449 D CA -0.727 53.279 54.000 0.009 0.000 0.914 449 D CB 1.398 42.198 40.800 -0.001 0.000 1.431 449 D HN 0.290 nan 8.370 nan 0.000 0.483 450 D N 0.610 121.015 120.400 0.008 0.000 3.035 450 D HA 0.260 4.901 4.640 0.000 0.000 0.290 450 D C 0.615 176.917 176.300 0.004 0.000 1.360 450 D CA -0.676 53.328 54.000 0.006 0.000 0.862 450 D CB 0.109 40.913 40.800 0.007 0.000 1.078 450 D HN 0.461 nan 8.370 nan 0.000 0.487 451 G N 0.993 109.794 108.800 0.003 0.000 2.582 451 G HA2 0.131 4.091 3.960 0.000 0.000 0.232 451 G HA3 0.131 4.091 3.960 0.000 0.000 0.232 451 G C 1.026 175.928 174.900 0.003 0.000 1.458 451 G CA -0.575 44.526 45.100 0.002 0.000 1.062 451 G HN 0.302 nan 8.290 nan 0.000 0.566 452 R N -0.958 119.546 120.500 0.006 0.000 2.236 452 R HA 0.366 4.706 4.340 0.000 0.000 0.208 452 R C 1.043 177.345 176.300 0.003 0.000 1.036 452 R CA 0.604 56.707 56.100 0.005 0.000 1.001 452 R CB -0.538 29.767 30.300 0.008 0.000 0.896 452 R HN 1.304 nan 8.270 nan 0.000 0.464 453 G N 1.235 110.037 108.800 0.003 0.000 2.712 453 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 453 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 453 G C -0.517 174.379 174.900 -0.007 0.000 1.321 453 G CA -0.494 44.605 45.100 -0.002 0.000 0.813 453 G HN 0.199 nan 8.290 nan 0.000 0.599 454 I N 0.985 121.544 120.570 -0.018 0.000 2.533 454 I HA 0.072 4.242 4.170 0.000 0.000 0.284 454 I C 0.568 176.670 176.117 -0.025 0.000 1.109 454 I CA -0.044 61.236 61.300 -0.033 0.000 1.412 454 I CB 0.839 38.809 38.000 -0.050 0.000 1.396 454 I HN 0.503 nan 8.210 nan 0.000 0.543 455 D N 7.279 127.662 120.400 -0.028 0.000 2.383 455 D HA 0.019 4.659 4.640 0.000 0.000 0.245 455 D C 0.933 177.224 176.300 -0.014 0.000 1.263 455 D CA 0.186 54.175 54.000 -0.019 0.000 0.936 455 D CB 0.627 41.415 40.800 -0.021 0.000 1.053 455 D HN 0.410 nan 8.370 nan 0.000 0.507 456 K N 2.285 122.681 120.400 -0.007 0.000 2.217 456 K HA -0.145 4.175 4.320 0.000 0.000 0.202 456 K C 1.435 178.039 176.600 0.006 0.000 1.051 456 K CA 0.640 56.928 56.287 0.003 0.000 0.952 456 K CB 0.323 32.827 32.500 0.007 0.000 0.736 456 K HN 0.229 nan 8.250 nan 0.000 0.453 457 E N 1.971 122.171 120.200 -0.000 0.000 2.107 457 E HA -0.157 4.193 4.350 0.000 0.000 0.191 457 E C 1.816 178.410 176.600 -0.010 0.000 0.982 457 E CA 1.331 57.729 56.400 -0.004 0.000 0.809 457 E CB 0.061 29.757 29.700 -0.006 0.000 0.756 457 E HN 0.135 nan 8.360 nan 0.000 0.459 458 K N 0.171 120.564 120.400 -0.010 0.000 2.032 458 K HA -0.162 4.158 4.320 0.000 0.000 0.209 458 K C 2.110 178.709 176.600 -0.001 0.000 1.048 458 K CA 1.738 58.016 56.287 -0.016 0.000 0.927 458 K CB -0.280 32.208 32.500 -0.019 0.000 0.712 458 K HN 0.197 nan 8.250 nan 0.000 0.441 459 I N 1.182 121.770 120.570 0.031 0.000 2.179 459 I HA -0.306 3.864 4.170 0.000 0.000 0.242 459 I C 2.309 178.435 176.117 0.016 0.000 1.088 459 I CA 0.748 62.108 61.300 0.099 0.000 1.357 459 I CB -0.284 37.759 38.000 0.072 0.000 1.051 459 I HN 0.201 nan 8.210 nan 0.000 0.409 460 I N 0.994 121.548 120.570 -0.027 0.000 2.118 460 I HA -0.328 3.843 4.170 0.000 0.000 0.241 460 I C 2.718 178.787 176.117 -0.081 0.000 1.070 460 I CA 1.885 63.145 61.300 -0.066 0.000 1.327 460 I CB -1.189 36.799 38.000 -0.019 0.000 1.034 460 I HN 0.282 nan 8.210 nan 0.000 0.405 461 R N 0.520 120.987 120.500 -0.056 0.000 2.105 461 R HA -0.181 4.159 4.340 0.000 0.000 0.239 461 R C 2.257 178.498 176.300 -0.099 0.000 1.135 461 R CA 1.311 57.372 56.100 -0.065 0.000 0.967 461 R CB -0.254 30.014 30.300 -0.052 0.000 0.861 461 R HN 0.418 nan 8.270 nan 0.000 0.442 462 K N 0.083 120.412 120.400 -0.118 0.000 2.097 462 K HA -0.038 4.282 4.320 0.000 0.000 0.205 462 K C 2.122 178.571 176.600 -0.252 0.000 1.050 462 K CA 1.199 57.349 56.287 -0.228 0.000 0.938 462 K CB -0.039 32.244 32.500 -0.362 0.000 0.718 462 K HN 0.155 nan 8.250 nan 0.000 0.442 463 A N 1.288 124.004 122.820 -0.173 0.000 1.929 463 A HA -0.078 4.242 4.320 0.000 0.000 0.216 463 A C 2.033 179.535 177.584 -0.136 0.000 1.176 463 A CA 1.014 52.922 52.037 -0.215 0.000 0.628 463 A CB -0.411 18.174 19.000 -0.692 0.000 0.816 463 A HN 0.146 nan 8.150 nan 0.000 0.444 464 I N -0.610 119.892 120.570 -0.114 0.000 2.353 464 I HA -0.211 3.959 4.170 0.000 0.000 0.248 464 I C 2.478 178.558 176.117 -0.062 0.000 1.119 464 I CA 1.684 62.945 61.300 -0.064 0.000 1.417 464 I CB -0.234 37.736 38.000 -0.051 0.000 1.078 464 I HN 0.532 nan 8.210 nan 0.000 0.421 465 E N 1.881 122.028 120.200 -0.088 0.000 2.106 465 E HA -0.209 4.141 4.350 0.000 0.000 0.192 465 E C 1.703 178.255 176.600 -0.081 0.000 0.984 465 E CA 1.346 57.694 56.400 -0.087 0.000 0.806 465 E CB 0.062 29.694 29.700 -0.114 0.000 0.750 465 E HN 0.327 nan 8.360 nan 0.000 0.458 466 K N -0.623 119.720 120.400 -0.095 0.000 2.522 466 K HA 0.151 4.471 4.320 0.000 0.000 0.194 466 K C 0.946 177.536 176.600 -0.017 0.000 1.026 466 K CA 0.406 56.654 56.287 -0.065 0.000 1.119 466 K CB 0.331 32.786 32.500 -0.076 0.000 0.856 466 K HN 0.336 nan 8.250 nan 0.000 0.513 467 G N 1.249 110.039 108.800 -0.017 0.000 2.175 467 G HA2 -0.296 3.665 3.960 0.000 0.000 0.265 467 G HA3 -0.296 3.665 3.960 0.000 0.000 0.265 467 G C 0.754 175.673 174.900 0.032 0.000 0.979 467 G CA 0.246 45.349 45.100 0.005 0.000 0.663 467 G HN 0.205 nan 8.290 nan 0.000 0.533 468 L N 0.268 121.520 121.223 0.050 0.000 2.083 468 L HA 0.249 4.589 4.340 0.000 0.000 0.209 468 L C 1.839 178.775 176.870 0.109 0.000 1.083 468 L CA 2.315 57.222 54.840 0.111 0.000 0.752 468 L CB -0.272 41.903 42.059 0.194 0.000 0.899 468 L HN 0.746 nan 8.230 nan 0.000 0.433 469 I N -4.668 115.943 120.570 0.068 0.000 2.994 469 I HA 0.503 4.674 4.170 0.000 0.000 0.306 469 I C -1.161 174.973 176.117 0.029 0.000 1.195 469 I CA -1.163 60.177 61.300 0.067 0.000 1.001 469 I CB 2.128 40.184 38.000 0.092 0.000 1.244 469 I HN -0.112 nan 8.210 nan 0.000 0.437 470 D N 1.920 122.337 120.400 0.028 0.000 2.549 470 D HA 0.203 4.843 4.640 0.000 0.000 0.270 470 D C 0.646 176.953 176.300 0.012 0.000 1.181 470 D CA -0.288 53.721 54.000 0.014 0.000 1.070 470 D CB 0.844 41.653 40.800 0.015 0.000 1.154 470 D HN 0.718 nan 8.370 nan 0.000 0.602 471 E N 0.257 120.460 120.200 0.006 0.000 2.017 471 E HA -0.176 4.174 4.350 0.000 0.000 0.193 471 E C 1.862 178.468 176.600 0.011 0.000 0.997 471 E CA 1.247 57.650 56.400 0.005 0.000 0.804 471 E CB -0.352 29.348 29.700 0.001 0.000 0.757 471 E HN 0.462 nan 8.360 nan 0.000 0.448 472 S N 0.990 116.697 115.700 0.012 0.000 2.378 472 S HA -0.246 4.224 4.470 0.000 0.000 0.229 472 S C 1.886 176.498 174.600 0.020 0.000 1.052 472 S CA 2.099 60.308 58.200 0.014 0.000 1.084 472 S CB -0.392 62.816 63.200 0.013 0.000 0.950 472 S HN 0.163 nan 8.310 nan 0.000 0.440 473 K N 2.045 122.461 120.400 0.026 0.000 2.063 473 K HA 0.064 4.384 4.320 0.000 0.000 0.208 473 K C 1.958 178.585 176.600 0.046 0.000 1.048 473 K CA 1.556 57.865 56.287 0.037 0.000 0.928 473 K CB -0.896 31.631 32.500 0.046 0.000 0.713 473 K HN 0.254 nan 8.250 nan 0.000 0.442 474 A N 0.366 123.211 122.820 0.041 0.000 1.978 474 A HA -0.051 4.269 4.320 0.000 0.000 0.220 474 A C 2.256 179.862 177.584 0.037 0.000 1.170 474 A CA 1.923 53.987 52.037 0.044 0.000 0.636 474 A CB -0.869 18.143 19.000 0.021 0.000 0.810 474 A HN 0.423 nan 8.150 nan 0.000 0.448 475 A N -0.577 122.259 122.820 0.027 0.000 2.168 475 A HA 0.070 4.391 4.320 0.000 0.000 0.215 475 A C 2.115 179.713 177.584 0.023 0.000 1.152 475 A CA 1.895 53.944 52.037 0.021 0.000 0.716 475 A CB -0.794 18.215 19.000 0.015 0.000 0.794 475 A HN 0.729 nan 8.150 nan 0.000 0.465 476 T N -2.674 111.897 114.554 0.028 0.000 3.022 476 T HA 0.391 4.741 4.350 0.000 0.000 0.250 476 T C 0.558 175.276 174.700 0.030 0.000 1.060 476 T CA -0.318 61.797 62.100 0.026 0.000 1.013 476 T CB -0.453 68.430 68.868 0.024 0.000 0.982 476 T HN 0.199 nan 8.240 nan 0.000 0.508 477 L N 3.446 124.696 121.223 0.044 0.000 2.461 477 L HA 0.339 4.680 4.340 0.000 0.000 0.272 477 L C 0.955 177.846 176.870 0.035 0.000 1.197 477 L CA -0.634 54.237 54.840 0.051 0.000 0.836 477 L CB 0.415 42.532 42.059 0.097 0.000 1.105 477 L HN 0.341 nan 8.230 nan 0.000 0.477 478 S N -0.198 115.515 115.700 0.021 0.000 2.672 478 S HA 0.198 4.668 4.470 0.000 0.000 0.276 478 S C 0.464 175.073 174.600 0.014 0.000 1.207 478 S CA -0.876 57.332 58.200 0.012 0.000 1.002 478 S CB 1.530 64.731 63.200 0.001 0.000 0.998 478 S HN 0.576 nan 8.310 nan 0.000 0.542 479 D N 0.905 121.310 120.400 0.010 0.000 2.149 479 D HA -0.120 4.521 4.640 0.000 0.000 0.198 479 D C 1.997 178.296 176.300 -0.003 0.000 0.990 479 D CA 1.611 55.615 54.000 0.008 0.000 0.839 479 D CB -0.333 40.469 40.800 0.004 0.000 0.948 479 D HN 0.701 nan 8.370 nan 0.000 0.460 480 Q N 0.287 120.080 119.800 -0.010 0.000 2.084 480 Q HA -0.125 4.216 4.340 0.000 0.000 0.202 480 Q C 2.081 178.049 176.000 -0.054 0.000 0.978 480 Q CA 0.953 56.743 55.803 -0.021 0.000 0.844 480 Q CB -0.062 28.666 28.738 -0.016 0.000 0.898 480 Q HN 0.417 nan 8.270 nan 0.000 0.426 481 E N 0.525 120.688 120.200 -0.061 0.000 2.077 481 E HA -0.163 4.187 4.350 0.000 0.000 0.193 481 E C 1.965 178.472 176.600 -0.155 0.000 0.989 481 E CA 0.867 57.186 56.400 -0.135 0.000 0.800 481 E CB -0.025 29.627 29.700 -0.080 0.000 0.746 481 E HN 0.345 nan 8.360 nan 0.000 0.452 482 I N 0.912 121.496 120.570 0.023 0.000 2.113 482 I HA -0.293 3.877 4.170 0.000 0.000 0.238 482 I C 2.336 178.504 176.117 0.085 0.000 1.070 482 I CA 1.076 62.486 61.300 0.183 0.000 1.332 482 I CB -0.315 37.754 38.000 0.115 0.000 1.044 482 I HN 0.117 nan 8.210 nan 0.000 0.402 483 L N 0.769 121.975 121.223 -0.027 0.000 2.187 483 L HA -0.221 4.119 4.340 0.000 0.000 0.213 483 L C 2.036 178.780 176.870 -0.211 0.000 1.100 483 L CA 1.051 55.826 54.840 -0.108 0.000 0.765 483 L CB -0.817 41.191 42.059 -0.085 0.000 0.904 483 L HN 0.364 nan 8.230 nan 0.000 0.437 484 N N -0.142 118.448 118.700 -0.184 0.000 2.453 484 N HA -0.123 4.618 4.740 0.000 0.000 0.183 484 N C 1.636 176.962 175.510 -0.307 0.000 1.041 484 N CA 1.043 53.991 53.050 -0.170 0.000 0.900 484 N CB -0.282 38.109 38.487 -0.160 0.000 0.961 484 N HN 0.299 nan 8.380 nan 0.000 0.443 485 F N 0.367 120.075 119.950 -0.404 0.000 2.333 485 F HA -0.080 4.447 4.527 0.000 0.000 0.300 485 F C 1.703 176.998 175.800 -0.841 0.000 1.083 485 F CA 0.223 57.757 58.000 -0.775 0.000 1.395 485 F CB 0.031 38.308 39.000 -1.205 0.000 1.056 485 F HN -0.000 nan 8.300 nan 0.000 0.529 486 L N -1.357 119.598 121.223 -0.447 0.000 2.362 486 L HA -0.151 4.190 4.340 0.000 0.000 0.219 486 L C 1.473 178.155 176.870 -0.314 0.000 1.134 486 L CA 1.585 56.194 54.840 -0.385 0.000 0.807 486 L CB -1.140 40.623 42.059 -0.493 0.000 0.927 486 L HN 0.131 nan 8.230 nan 0.000 0.447 487 F N -2.291 117.616 119.950 -0.072 0.000 2.749 487 F HA 0.131 4.658 4.527 0.000 0.000 0.300 487 F C 1.050 176.842 175.800 -0.012 0.000 1.103 487 F CA -0.571 57.409 58.000 -0.033 0.000 1.342 487 F CB 0.351 39.316 39.000 -0.057 0.000 1.098 487 F HN -0.368 nan 8.300 nan 0.000 0.586 488 V N 4.484 124.476 119.914 0.129 0.000 2.479 488 V HA 0.048 4.168 4.120 0.000 0.000 0.281 488 V C -1.764 174.448 176.094 0.197 0.000 1.031 488 V CA -1.648 60.738 62.300 0.145 0.000 1.038 488 V CB 0.185 32.107 31.823 0.165 0.000 0.981 488 V HN -0.093 nan 8.190 nan 0.000 0.478 489 P HA 0.128 nan 4.420 nan 0.000 0.268 489 P C 0.878 178.267 177.300 0.149 0.000 1.204 489 P CA 1.086 64.268 63.100 0.137 0.000 0.768 489 P CB 0.928 32.684 31.700 0.093 0.000 0.842 490 G N 2.722 111.603 108.800 0.134 0.000 2.205 490 G HA2 -0.379 3.581 3.960 0.000 0.000 0.261 490 G HA3 -0.379 3.581 3.960 0.000 0.000 0.261 490 G C 0.588 175.558 174.900 0.116 0.000 0.980 490 G CA 0.284 45.445 45.100 0.102 0.000 0.632 490 G HN 0.489 nan 8.290 nan 0.000 0.533 491 F N 2.188 122.166 119.950 0.046 0.000 2.075 491 F HA 0.241 4.768 4.527 0.000 0.000 0.297 491 F C 1.798 177.602 175.800 0.006 0.000 1.113 491 F CA 2.028 60.051 58.000 0.037 0.000 1.218 491 F CB -0.099 38.947 39.000 0.077 0.000 0.984 491 F HN 0.168 nan 8.300 nan 0.000 0.472 492 S N -0.386 115.422 115.700 0.180 0.000 2.652 492 S HA 0.289 4.760 4.470 0.000 0.000 0.270 492 S C -0.132 174.470 174.600 0.003 0.000 1.243 492 S CA -0.209 58.029 58.200 0.062 0.000 0.999 492 S CB 1.027 64.302 63.200 0.126 0.000 0.973 492 S HN 0.367 nan 8.310 nan 0.000 0.544 493 T N -0.298 114.245 114.554 -0.017 0.000 2.743 493 T HA 0.676 5.026 4.350 0.000 0.000 0.293 493 T C 0.080 174.794 174.700 0.024 0.000 0.945 493 T CA -0.849 61.244 62.100 -0.012 0.000 1.030 493 T CB 0.631 69.481 68.868 -0.030 0.000 0.912 493 T HN 0.653 nan 8.240 nan 0.000 0.483 505 V N 0.297 120.155 119.914 -0.093 0.000 3.488 505 V HA 1.077 5.197 4.120 0.000 0.000 0.291 505 V C 1.061 177.047 176.094 -0.180 0.000 1.163 505 V CA -0.112 62.037 62.300 -0.252 0.000 0.971 505 V CB 0.984 32.518 31.823 -0.482 0.000 1.245 505 V HN 2.672 nan 8.190 nan 0.000 0.456 506 G N -1.457 107.148 108.800 -0.325 0.000 2.343 506 G HA2 0.059 4.019 3.960 0.000 0.000 0.465 506 G HA3 0.059 4.019 3.960 0.000 0.000 0.465 506 G C -0.396 174.622 174.900 0.196 0.000 1.282 506 G CA -0.105 45.085 45.100 0.150 0.000 0.996 506 G HN 0.893 nan 8.290 nan 0.000 0.521 507 M N 0.125 119.866 119.600 0.233 0.000 2.229 507 M HA 0.099 4.579 4.480 0.000 0.000 0.264 507 M C 2.009 178.490 176.300 0.301 0.000 1.063 507 M CA 2.248 57.708 55.300 0.267 0.000 1.114 507 M CB -0.523 32.151 32.600 0.123 0.000 1.387 507 M HN 0.576 nan 8.290 nan 0.000 0.420 508 D N -0.726 119.803 120.400 0.214 0.000 2.104 508 D HA -0.155 4.486 4.640 0.000 0.000 0.194 508 D C 2.069 178.430 176.300 0.102 0.000 0.994 508 D CA 1.556 55.657 54.000 0.169 0.000 0.830 508 D CB -0.610 40.263 40.800 0.121 0.000 0.959 508 D HN 0.219 nan 8.370 nan 0.000 0.452 509 V N 0.577 120.528 119.914 0.063 0.000 2.515 509 V HA -0.160 3.960 4.120 0.000 0.000 0.250 509 V C 2.578 178.690 176.094 0.029 0.000 1.058 509 V CA 0.870 63.179 62.300 0.016 0.000 1.064 509 V CB -0.432 31.361 31.823 -0.049 0.000 0.675 509 V HN 0.062 nan 8.190 nan 0.000 0.461 510 V N 0.021 119.982 119.914 0.078 0.000 2.358 510 V HA -0.236 3.885 4.120 0.000 0.000 0.246 510 V C 2.423 178.542 176.094 0.042 0.000 1.047 510 V CA 2.209 64.565 62.300 0.092 0.000 1.035 510 V CB -0.607 31.323 31.823 0.178 0.000 0.658 510 V HN 0.542 nan 8.190 nan 0.000 0.452 511 K N 0.449 120.868 120.400 0.031 0.000 2.057 511 K HA -0.186 4.135 4.320 0.000 0.000 0.206 511 K C 1.938 178.486 176.600 -0.087 0.000 1.050 511 K CA 1.977 58.196 56.287 -0.113 0.000 0.935 511 K CB -0.214 32.134 32.500 -0.253 0.000 0.715 511 K HN 0.582 nan 8.250 nan 0.000 0.439 512 N N -0.207 118.471 118.700 -0.037 0.000 2.120 512 N HA -0.155 4.585 4.740 0.000 0.000 0.188 512 N C 1.740 177.231 175.510 -0.031 0.000 1.024 512 N CA 1.239 54.269 53.050 -0.032 0.000 0.852 512 N CB 0.059 38.540 38.487 -0.009 0.000 1.003 512 N HN -0.056 nan 8.380 nan 0.000 0.424 513 V N 0.713 120.616 119.914 -0.019 0.000 2.261 513 V HA -0.195 3.926 4.120 0.000 0.000 0.246 513 V C 2.261 178.328 176.094 -0.044 0.000 1.047 513 V CA 1.340 63.630 62.300 -0.016 0.000 1.015 513 V CB -0.494 31.332 31.823 0.005 0.000 0.642 513 V HN 0.145 nan 8.190 nan 0.000 0.446 514 V N -0.072 119.808 119.914 -0.057 0.000 2.282 514 V HA -0.319 3.801 4.120 0.000 0.000 0.249 514 V C 2.399 178.417 176.094 -0.126 0.000 1.057 514 V CA 2.320 64.561 62.300 -0.100 0.000 1.032 514 V CB -0.704 31.064 31.823 -0.091 0.000 0.645 514 V HN 0.630 nan 8.190 nan 0.000 0.447 515 E N 0.362 120.498 120.200 -0.107 0.000 2.208 515 E HA -0.146 4.205 4.350 0.000 0.000 0.193 515 E C 2.263 178.817 176.600 -0.075 0.000 0.988 515 E CA 1.262 57.603 56.400 -0.100 0.000 0.828 515 E CB -0.193 29.449 29.700 -0.097 0.000 0.763 515 E HN 0.753 nan 8.360 nan 0.000 0.478 516 S N 0.419 116.084 115.700 -0.059 0.000 2.507 516 S HA -0.048 4.422 4.470 0.000 0.000 0.235 516 S C 1.657 176.238 174.600 -0.030 0.000 0.988 516 S CA 0.539 58.720 58.200 -0.031 0.000 0.944 516 S CB -0.131 63.061 63.200 -0.014 0.000 0.762 516 S HN 0.193 nan 8.310 nan 0.000 0.526 517 L N 0.732 121.900 121.223 -0.092 0.000 2.667 517 L HA 0.318 4.659 4.340 0.000 0.000 0.232 517 L C 0.176 176.939 176.870 -0.177 0.000 1.138 517 L CA -0.251 54.488 54.840 -0.168 0.000 0.921 517 L CB -0.536 41.262 42.059 -0.435 0.000 1.180 517 L HN 0.184 nan 8.230 nan 0.000 0.487 518 N N 0.625 119.264 118.700 -0.101 0.000 2.776 518 N HA -0.130 4.611 4.740 0.000 0.000 0.249 518 N C 0.275 175.719 175.510 -0.110 0.000 1.111 518 N CA 0.934 53.942 53.050 -0.071 0.000 0.711 518 N CB -1.137 37.344 38.487 -0.010 0.000 1.065 518 N HN 0.516 nan 8.380 nan 0.000 0.556 519 G N -1.103 107.602 108.800 -0.158 0.000 2.552 519 G HA2 0.670 4.631 3.960 0.000 0.000 0.318 519 G HA3 0.670 4.631 3.960 0.000 0.000 0.318 519 G C -0.591 174.235 174.900 -0.123 0.000 1.240 519 G CA 0.221 45.226 45.100 -0.159 0.000 1.002 519 G HN 0.242 nan 8.290 nan 0.000 0.493 520 S N -1.388 114.246 115.700 -0.110 0.000 2.569 520 S HA 0.714 5.185 4.470 0.000 0.000 0.280 520 S C -1.237 173.298 174.600 -0.109 0.000 1.111 520 S CA -0.733 57.398 58.200 -0.114 0.000 0.887 520 S CB 1.465 64.614 63.200 -0.084 0.000 1.095 520 S HN 0.771 nan 8.310 nan 0.000 0.476 521 I N 2.896 123.374 120.570 -0.154 0.000 2.619 521 I HA 0.692 4.862 4.170 0.000 0.000 0.292 521 I C -0.919 175.145 176.117 -0.088 0.000 1.100 521 I CA -0.161 61.071 61.300 -0.113 0.000 1.043 521 I CB 2.092 40.010 38.000 -0.136 0.000 1.239 521 I HN 0.884 nan 8.210 nan 0.000 0.420 522 S N 6.781 122.512 115.700 0.051 0.000 2.627 522 S HA 0.782 5.252 4.470 0.000 0.000 0.283 522 S C -0.869 173.839 174.600 0.180 0.000 1.127 522 S CA -0.806 57.472 58.200 0.130 0.000 0.863 522 S CB 2.136 65.371 63.200 0.059 0.000 1.121 522 S HN 0.517 nan 8.310 nan 0.000 0.479 523 I N 0.693 121.364 120.570 0.168 0.000 2.865 523 I HA 0.613 4.783 4.170 0.000 0.000 0.302 523 I C -1.013 175.129 176.117 0.041 0.000 1.140 523 I CA -0.680 60.673 61.300 0.089 0.000 1.021 523 I CB 2.417 40.431 38.000 0.024 0.000 1.233 523 I HN 0.994 nan 8.210 nan 0.000 0.427 524 E N 3.036 123.248 120.200 0.020 0.000 2.363 524 E HA 0.705 5.056 4.350 0.000 0.000 0.281 524 E C -1.635 174.966 176.600 0.002 0.000 0.953 524 E CA -0.759 55.647 56.400 0.010 0.000 0.778 524 E CB 2.438 32.147 29.700 0.015 0.000 1.220 524 E HN 0.467 nan 8.360 nan 0.000 0.431 525 S N 1.510 117.208 115.700 -0.003 0.000 2.565 525 S HA 0.420 4.890 4.470 0.000 0.000 0.269 525 S C -1.807 172.791 174.600 -0.003 0.000 1.153 525 S CA -0.689 57.508 58.200 -0.005 0.000 0.835 525 S CB 1.697 64.889 63.200 -0.013 0.000 1.122 525 S HN 0.498 nan 8.310 nan 0.000 0.462 526 E N 2.237 122.437 120.200 -0.001 0.000 2.263 526 E HA 0.259 4.609 4.350 0.000 0.000 0.268 526 E C -1.049 175.550 176.600 -0.001 0.000 0.884 526 E CA -0.770 55.630 56.400 -0.000 0.000 0.766 526 E CB 1.864 31.565 29.700 0.002 0.000 1.196 526 E HN 0.633 nan 8.360 nan 0.000 0.416 527 K N 2.225 122.624 120.400 -0.001 0.000 2.530 527 K HA -0.148 4.173 4.320 0.000 0.000 0.280 527 K C -0.295 176.305 176.600 0.000 0.000 1.004 527 K CA 0.737 57.024 56.287 -0.001 0.000 1.071 527 K CB 0.156 32.656 32.500 -0.001 0.000 0.876 527 K HN 0.411 nan 8.250 nan 0.000 0.487 528 D N 2.137 122.538 120.400 0.000 0.000 3.028 528 D HA -0.217 4.423 4.640 0.000 0.000 0.211 528 D C 0.481 176.782 176.300 0.002 0.000 1.136 528 D CA 1.695 55.695 54.000 0.001 0.000 0.987 528 D CB -0.326 40.474 40.800 0.001 0.000 1.128 528 D HN 0.635 nan 8.370 nan 0.000 0.406 529 K N -0.279 120.122 120.400 0.002 0.000 2.244 529 K HA 0.376 4.697 4.320 0.000 0.000 0.200 529 K C 1.212 177.814 176.600 0.003 0.000 1.052 529 K CA 0.917 57.206 56.287 0.002 0.000 0.980 529 K CB 0.871 33.373 32.500 0.003 0.000 0.838 529 K HN 0.288 nan 8.250 nan 0.000 0.481 530 G N -0.489 108.313 108.800 0.002 0.000 2.369 530 G HA2 0.011 3.972 3.960 0.000 0.000 0.295 530 G HA3 0.011 3.972 3.960 0.000 0.000 0.295 530 G C -1.278 173.623 174.900 0.001 0.000 1.298 530 G CA -0.998 44.104 45.100 0.003 0.000 0.940 530 G HN -0.069 nan 8.290 nan 0.000 0.536 531 T N 0.214 114.769 114.554 0.002 0.000 2.909 531 T HA 0.696 5.046 4.350 0.000 0.000 0.299 531 T C -0.790 173.913 174.700 0.005 0.000 1.073 531 T CA -0.658 61.442 62.100 -0.000 0.000 0.999 531 T CB 2.091 70.956 68.868 -0.005 0.000 1.098 531 T HN 0.726 nan 8.240 nan 0.000 0.477 532 K N 2.245 122.651 120.400 0.009 0.000 2.541 532 K HA 0.640 4.960 4.320 0.000 0.000 0.250 532 K C -1.741 174.876 176.600 0.028 0.000 0.950 532 K CA -0.585 55.712 56.287 0.017 0.000 0.805 532 K CB 1.515 34.026 32.500 0.018 0.000 1.166 532 K HN 0.388 nan 8.250 nan 0.000 0.430 533 V N 3.158 123.092 119.914 0.034 0.000 2.459 533 V HA 0.408 4.528 4.120 0.000 0.000 0.295 533 V C -0.446 175.682 176.094 0.057 0.000 1.029 533 V CA -0.535 61.800 62.300 0.059 0.000 0.874 533 V CB 1.796 33.658 31.823 0.065 0.000 0.985 533 V HN 0.830 nan 8.190 nan 0.000 0.438 534 T N 6.277 120.870 114.554 0.064 0.000 2.792 534 T HA 0.662 5.012 4.350 0.000 0.000 0.280 534 T C -0.412 174.311 174.700 0.038 0.000 0.990 534 T CA -0.173 61.956 62.100 0.048 0.000 0.960 534 T CB 1.133 70.023 68.868 0.038 0.000 0.939 534 T HN 0.378 nan 8.240 nan 0.000 0.439 535 I N 3.149 123.739 120.570 0.032 0.000 2.406 535 I HA 0.435 4.605 4.170 0.000 0.000 0.290 535 I C 0.155 176.271 176.117 -0.003 0.000 0.999 535 I CA -0.797 60.508 61.300 0.008 0.000 1.124 535 I CB 1.628 39.640 38.000 0.021 0.000 1.289 535 I HN 0.310 nan 8.210 nan 0.000 0.441 536 R N 6.670 127.153 120.500 -0.028 0.000 2.338 536 R HA 0.692 5.033 4.340 0.000 0.000 0.317 536 R C -1.213 175.051 176.300 -0.060 0.000 0.968 536 R CA -0.597 55.487 56.100 -0.026 0.000 0.849 536 R CB 1.559 31.847 30.300 -0.020 0.000 1.128 536 R HN 0.496 nan 8.270 nan 0.000 0.448 537 L N 4.868 126.063 121.223 -0.047 0.000 2.346 537 L HA 0.582 4.922 4.340 0.000 0.000 0.274 537 L C -2.075 174.810 176.870 0.024 0.000 1.007 537 L CA -2.323 52.455 54.840 -0.104 0.000 0.818 537 L CB 2.214 44.192 42.059 -0.135 0.000 1.284 537 L HN 0.393 nan 8.230 nan 0.000 0.424 538 P HA 0.076 nan 4.420 nan 0.000 0.277 538 P C -1.091 176.359 177.300 0.251 0.000 1.240 538 P CA -0.535 62.651 63.100 0.143 0.000 0.798 538 P CB 1.444 33.215 31.700 0.118 0.000 0.979 539 L N 3.314 124.635 121.223 0.163 0.000 2.367 539 L HA 0.237 4.577 4.340 0.000 0.000 0.275 539 L C 0.393 177.329 176.870 0.110 0.000 1.129 539 L CA 0.496 55.418 54.840 0.136 0.000 0.839 539 L CB 0.656 42.771 42.059 0.093 0.000 1.133 539 L HN 0.589 nan 8.230 nan 0.000 0.453 540 T N 0.000 114.594 114.554 0.067 0.000 3.816 540 T HA 0.000 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.115 62.100 0.024 0.000 1.349 540 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658