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 1x75_1_B DATA FIRST_RESID 363 DATA SEQUENCE TRRTIFELRK ARDRAHILEA LAVALANIDP IIELIRHAPT PAEAKTALVA DATA SEQUENCE NPWQLGNVAA MLEXXXDDAA RPEWLEPEFG VRDGLYYLTE QQAQAILDLR DATA SEQUENCE LQKLTGLEHE KLLDEYKELL DQIAELLRIL GS 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 363 T HA 0.000 nan 4.350 nan 0.000 0.228 363 T C 0.000 174.725 174.700 0.041 0.000 1.109 363 T CA 0.000 62.116 62.100 0.027 0.000 1.349 363 T CB 0.000 68.883 68.868 0.025 0.000 0.612 364 R N 0.837 121.360 120.500 0.038 0.000 2.096 364 R HA -0.085 4.255 4.340 0.000 0.000 0.240 364 R C 3.238 179.594 176.300 0.093 0.000 1.139 364 R CA 2.445 58.580 56.100 0.059 0.000 0.952 364 R CB -1.773 28.547 30.300 0.033 0.000 0.854 364 R HN 0.957 nan 8.270 nan 0.000 0.436 365 R N 0.670 121.206 120.500 0.059 0.000 2.190 365 R HA -0.278 4.062 4.340 0.000 0.000 0.255 365 R C 2.489 178.878 176.300 0.148 0.000 1.143 365 R CA 2.822 58.971 56.100 0.082 0.000 0.965 365 R CB -2.403 27.920 30.300 0.039 0.000 0.889 365 R HN 0.667 nan 8.270 nan 0.000 0.448 366 T N 0.654 115.269 114.554 0.101 0.000 2.701 366 T HA 0.020 4.370 4.350 0.000 0.000 0.263 366 T C 2.154 176.912 174.700 0.097 0.000 1.040 366 T CA 1.418 63.570 62.100 0.088 0.000 1.147 366 T CB -0.277 68.624 68.868 0.054 0.000 0.865 366 T HN 0.459 nan 8.240 nan 0.000 0.426 367 I N 0.526 121.156 120.570 0.100 0.000 2.208 367 I HA -0.174 3.996 4.170 0.000 0.000 0.245 367 I C 2.201 178.383 176.117 0.109 0.000 1.097 367 I CA 1.442 62.796 61.300 0.089 0.000 1.363 367 I CB -0.462 37.591 38.000 0.088 0.000 1.051 367 I HN 0.137 nan 8.210 nan 0.000 0.413 368 F N 2.228 122.193 119.950 0.025 0.000 2.126 368 F HA -0.253 4.274 4.527 0.000 0.000 0.299 368 F C 2.529 178.348 175.800 0.030 0.000 1.096 368 F CA 1.762 59.779 58.000 0.027 0.000 1.255 368 F CB -0.200 38.812 39.000 0.020 0.000 0.997 368 F HN 0.015 nan 8.300 nan 0.000 0.479 369 E N 0.339 120.582 120.200 0.072 0.000 2.077 369 E HA -0.204 4.147 4.350 0.000 0.000 0.193 369 E C 2.237 178.796 176.600 -0.068 0.000 0.989 369 E CA 1.181 57.571 56.400 -0.017 0.000 0.800 369 E CB -1.018 28.723 29.700 0.070 0.000 0.746 369 E HN 0.420 nan 8.360 nan 0.000 0.452 370 L N 1.625 122.833 121.223 -0.026 0.000 1.970 370 L HA -0.183 4.157 4.340 0.000 0.000 0.212 370 L C 2.334 179.179 176.870 -0.042 0.000 1.071 370 L CA 1.836 56.663 54.840 -0.023 0.000 0.751 370 L CB -0.439 41.620 42.059 -0.000 0.000 0.889 370 L HN -0.038 nan 8.230 nan 0.000 0.432 371 R N -0.741 119.728 120.500 -0.052 0.000 2.103 371 R HA -0.227 4.113 4.340 0.000 0.000 0.242 371 R C 2.472 178.734 176.300 -0.062 0.000 1.142 371 R CA 1.826 57.907 56.100 -0.031 0.000 0.960 371 R CB -0.666 29.617 30.300 -0.028 0.000 0.858 371 R HN 0.292 nan 8.270 nan 0.000 0.439 372 K N 0.571 120.852 120.400 -0.199 0.000 2.026 372 K HA -0.086 4.235 4.320 0.000 0.000 0.208 372 K C 2.123 178.683 176.600 -0.067 0.000 1.048 372 K CA 1.293 57.460 56.287 -0.199 0.000 0.929 372 K CB -0.532 31.751 32.500 -0.362 0.000 0.713 372 K HN 0.412 nan 8.250 nan 0.000 0.439 373 A N 0.542 123.331 122.820 -0.052 0.000 1.898 373 A HA -0.060 4.260 4.320 0.000 0.000 0.216 373 A C 2.314 179.916 177.584 0.030 0.000 1.181 373 A CA 1.923 53.955 52.037 -0.008 0.000 0.620 373 A CB -0.613 18.377 19.000 -0.017 0.000 0.819 373 A HN 0.485 nan 8.150 nan 0.000 0.442 374 R N 0.303 120.819 120.500 0.026 0.000 2.080 374 R HA -0.128 4.212 4.340 0.000 0.000 0.236 374 R C 1.729 178.102 176.300 0.122 0.000 1.137 374 R CA 1.964 58.092 56.100 0.047 0.000 0.943 374 R CB -0.702 29.596 30.300 -0.002 0.000 0.846 374 R HN 0.538 nan 8.270 nan 0.000 0.431 375 D N -0.653 119.840 120.400 0.155 0.000 2.116 375 D HA -0.190 4.450 4.640 0.000 0.000 0.193 375 D C 1.920 178.355 176.300 0.225 0.000 0.998 375 D CA 1.371 55.523 54.000 0.252 0.000 0.836 375 D CB -0.163 40.754 40.800 0.195 0.000 0.951 375 D HN 0.012 nan 8.370 nan 0.000 0.449 376 R N 0.885 121.468 120.500 0.138 0.000 2.070 376 R HA -0.022 4.318 4.340 0.000 0.000 0.232 376 R C 1.978 178.369 176.300 0.151 0.000 1.138 376 R CA 1.981 58.150 56.100 0.116 0.000 0.936 376 R CB -0.908 29.431 30.300 0.066 0.000 0.839 376 R HN 0.105 nan 8.270 nan 0.000 0.429 377 A N 0.354 123.276 122.820 0.170 0.000 2.019 377 A HA -0.215 4.105 4.320 0.000 0.000 0.219 377 A C 2.218 179.959 177.584 0.262 0.000 1.164 377 A CA 1.729 53.917 52.037 0.252 0.000 0.644 377 A CB -1.066 18.068 19.000 0.224 0.000 0.805 377 A HN 0.684 nan 8.150 nan 0.000 0.449 378 H N -0.146 119.011 119.070 0.146 0.000 2.352 378 H HA -0.110 4.446 4.556 0.000 0.000 0.299 378 H C 1.722 177.113 175.328 0.105 0.000 1.097 378 H CA 1.873 58.001 56.048 0.133 0.000 1.311 378 H CB -0.007 29.837 29.762 0.136 0.000 1.377 378 H HN 0.361 nan 8.280 nan 0.000 0.504 379 I N 1.133 121.766 120.570 0.105 0.000 2.439 379 I HA -0.194 3.976 4.170 0.000 0.000 0.251 379 I C 2.701 178.769 176.117 -0.081 0.000 1.139 379 I CA 0.544 61.847 61.300 0.004 0.000 1.438 379 I CB -0.816 37.231 38.000 0.078 0.000 1.085 379 I HN 0.289 nan 8.210 nan 0.000 0.427 380 L N 0.157 121.348 121.223 -0.053 0.000 2.201 380 L HA -0.150 4.190 4.340 0.000 0.000 0.212 380 L C 2.391 179.020 176.870 -0.401 0.000 1.105 380 L CA 0.978 55.737 54.840 -0.135 0.000 0.775 380 L CB -0.446 41.622 42.059 0.014 0.000 0.913 380 L HN 0.281 nan 8.230 nan 0.000 0.440 381 E N 0.592 120.508 120.200 -0.473 0.000 2.017 381 E HA -0.221 4.129 4.350 0.000 0.000 0.193 381 E C 2.364 178.624 176.600 -0.567 0.000 0.997 381 E CA 1.179 57.153 56.400 -0.711 0.000 0.804 381 E CB -0.194 29.235 29.700 -0.452 0.000 0.757 381 E HN 0.458 nan 8.360 nan 0.000 0.448 382 A N 1.476 124.052 122.820 -0.406 0.000 1.940 382 A HA -0.249 4.071 4.320 0.000 0.000 0.221 382 A C 2.212 179.618 177.584 -0.297 0.000 1.190 382 A CA 1.586 53.439 52.037 -0.307 0.000 0.647 382 A CB -0.895 18.004 19.000 -0.169 0.000 0.821 382 A HN 0.176 nan 8.150 nan 0.000 0.457 383 L N -1.455 119.611 121.223 -0.262 0.000 2.109 383 L HA -0.125 4.215 4.340 0.000 0.000 0.207 383 L C 3.078 179.814 176.870 -0.223 0.000 1.086 383 L CA 0.925 55.640 54.840 -0.208 0.000 0.760 383 L CB -0.655 41.311 42.059 -0.156 0.000 0.910 383 L HN 0.454 nan 8.230 nan 0.000 0.437 384 A N -0.234 122.397 122.820 -0.316 0.000 1.930 384 A HA -0.116 4.204 4.320 0.000 0.000 0.217 384 A C 2.333 179.776 177.584 -0.235 0.000 1.175 384 A CA 1.512 53.376 52.037 -0.289 0.000 0.627 384 A CB -0.639 18.099 19.000 -0.436 0.000 0.815 384 A HN 0.187 nan 8.150 nan 0.000 0.443 385 V N -0.361 119.351 119.914 -0.336 0.000 2.379 385 V HA -0.157 3.963 4.120 0.000 0.000 0.245 385 V C 3.028 178.960 176.094 -0.271 0.000 1.044 385 V CA 1.648 63.766 62.300 -0.303 0.000 1.036 385 V CB -0.993 30.559 31.823 -0.451 0.000 0.664 385 V HN 0.597 nan 8.190 nan 0.000 0.453 386 A N -0.136 122.499 122.820 -0.307 0.000 1.908 386 A HA -0.143 4.177 4.320 0.000 0.000 0.218 386 A C 2.102 179.556 177.584 -0.216 0.000 1.181 386 A CA 1.667 53.506 52.037 -0.330 0.000 0.627 386 A CB -0.483 18.349 19.000 -0.279 0.000 0.818 386 A HN 0.515 nan 8.150 nan 0.000 0.445 387 L N -1.137 120.017 121.223 -0.115 0.000 2.492 387 L HA 0.013 4.353 4.340 0.000 0.000 0.223 387 L C 2.614 179.452 176.870 -0.053 0.000 1.132 387 L CA 0.591 55.404 54.840 -0.044 0.000 0.850 387 L CB -0.360 41.795 42.059 0.159 0.000 0.966 387 L HN 0.434 nan 8.230 nan 0.000 0.454 388 A N 0.429 123.219 122.820 -0.049 0.000 2.169 388 A HA -0.005 4.315 4.320 0.000 0.000 0.212 388 A C 0.760 178.323 177.584 -0.036 0.000 1.153 388 A CA 0.601 52.621 52.037 -0.029 0.000 0.756 388 A CB -0.098 18.887 19.000 -0.025 0.000 0.813 388 A HN 0.541 nan 8.150 nan 0.000 0.471 389 N N 0.125 118.783 118.700 -0.070 0.000 2.636 389 N HA 0.139 4.879 4.740 0.000 0.000 0.287 389 N C 0.679 176.136 175.510 -0.088 0.000 1.817 389 N CA 0.084 53.114 53.050 -0.032 0.000 0.842 389 N CB -0.460 38.074 38.487 0.078 0.000 1.353 389 N HN 0.489 nan 8.380 nan 0.000 0.500 390 I N -2.064 118.446 120.570 -0.099 0.000 2.179 390 I HA -0.194 3.976 4.170 0.000 0.000 0.242 390 I C 1.289 177.371 176.117 -0.057 0.000 1.088 390 I CA 1.247 62.485 61.300 -0.104 0.000 1.357 390 I CB -0.270 37.670 38.000 -0.100 0.000 1.051 390 I HN -0.145 nan 8.210 nan 0.000 0.409 391 D N 2.358 122.741 120.400 -0.027 0.000 2.126 391 D HA -0.154 4.486 4.640 0.000 0.000 0.190 391 D C -0.153 176.168 176.300 0.035 0.000 1.001 391 D CA 2.231 56.233 54.000 0.003 0.000 0.841 391 D CB -1.743 39.061 40.800 0.006 0.000 0.949 391 D HN 0.416 nan 8.370 nan 0.000 0.446 392 P HA -0.064 nan 4.420 nan 0.000 0.219 392 P C 1.874 179.270 177.300 0.161 0.000 1.150 392 P CA 0.675 63.864 63.100 0.148 0.000 0.814 392 P CB 0.155 32.010 31.700 0.257 0.000 0.787 393 I N 0.272 120.854 120.570 0.020 0.000 2.142 393 I HA -0.192 3.978 4.170 0.000 0.000 0.240 393 I C 2.667 178.783 176.117 -0.002 0.000 1.078 393 I CA 1.161 62.403 61.300 -0.098 0.000 1.343 393 I CB -1.324 36.498 38.000 -0.295 0.000 1.046 393 I HN -0.094 nan 8.210 nan 0.000 0.405 394 I N 0.976 121.541 120.570 -0.007 0.000 2.118 394 I HA -0.334 3.836 4.170 0.000 0.000 0.241 394 I C 2.760 178.924 176.117 0.078 0.000 1.070 394 I CA 1.702 63.014 61.300 0.019 0.000 1.327 394 I CB -1.409 36.598 38.000 0.011 0.000 1.034 394 I HN 0.259 nan 8.210 nan 0.000 0.405 395 E N 1.025 121.285 120.200 0.100 0.000 2.085 395 E HA -0.227 4.123 4.350 0.000 0.000 0.194 395 E C 2.259 178.980 176.600 0.201 0.000 0.994 395 E CA 1.285 57.784 56.400 0.166 0.000 0.801 395 E CB -0.629 29.121 29.700 0.084 0.000 0.743 395 E HN 0.571 nan 8.360 nan 0.000 0.453 396 L N -0.418 120.892 121.223 0.145 0.000 1.994 396 L HA -0.108 4.233 4.340 0.000 0.000 0.208 396 L C 2.585 179.547 176.870 0.152 0.000 1.071 396 L CA 2.085 57.016 54.840 0.153 0.000 0.745 396 L CB -0.305 41.885 42.059 0.218 0.000 0.892 396 L HN 0.306 nan 8.230 nan 0.000 0.431 397 I N 0.221 120.860 120.570 0.114 0.000 2.142 397 I HA -0.290 3.880 4.170 0.000 0.000 0.240 397 I C 2.569 178.733 176.117 0.079 0.000 1.078 397 I CA 1.564 62.912 61.300 0.080 0.000 1.343 397 I CB -0.352 37.670 38.000 0.037 0.000 1.046 397 I HN 0.388 nan 8.210 nan 0.000 0.405 398 R N 0.046 120.596 120.500 0.084 0.000 2.377 398 R HA -0.141 4.199 4.340 0.000 0.000 0.207 398 R C 1.144 177.395 176.300 -0.081 0.000 1.075 398 R CA 1.501 57.607 56.100 0.010 0.000 1.035 398 R CB -0.873 29.423 30.300 -0.006 0.000 0.857 398 R HN 0.459 nan 8.270 nan 0.000 0.475 399 H N -0.691 118.393 119.070 0.023 0.000 2.986 399 H HA 0.478 5.034 4.556 0.000 0.000 0.267 399 H C -0.094 175.248 175.328 0.024 0.000 1.072 399 H CA 0.271 56.332 56.048 0.022 0.000 1.202 399 H CB 0.837 30.615 29.762 0.025 0.000 1.535 399 H HN 0.336 nan 8.280 nan 0.000 0.522 400 A N 1.321 124.214 122.820 0.123 0.000 2.363 400 A HA 0.278 4.598 4.320 0.000 0.000 0.270 400 A C -1.341 176.272 177.584 0.048 0.000 1.121 400 A CA -1.121 50.966 52.037 0.083 0.000 0.800 400 A CB 0.481 19.526 19.000 0.075 0.000 1.052 400 A HN 0.108 nan 8.150 nan 0.000 0.493 401 P HA -0.016 nan 4.420 nan 0.000 0.217 401 P C 0.485 177.796 177.300 0.020 0.000 1.151 401 P CA 1.803 64.917 63.100 0.024 0.000 0.828 401 P CB 0.133 31.848 31.700 0.025 0.000 0.788 402 T N -7.535 107.035 114.554 0.026 0.000 2.896 402 T HA 0.404 4.754 4.350 0.000 0.000 0.297 402 T C -2.534 172.183 174.700 0.028 0.000 1.108 402 T CA -2.241 59.872 62.100 0.023 0.000 1.004 402 T CB 1.755 70.636 68.868 0.021 0.000 1.159 402 T HN -0.346 nan 8.240 nan 0.000 0.499 403 P HA -0.075 nan 4.420 nan 0.000 0.215 403 P C 1.818 179.137 177.300 0.033 0.000 1.157 403 P CA 1.920 65.035 63.100 0.025 0.000 0.874 403 P CB -0.277 31.433 31.700 0.018 0.000 0.790 404 A N -0.048 122.790 122.820 0.030 0.000 1.903 404 A HA -0.317 4.003 4.320 0.000 0.000 0.219 404 A C 2.148 179.758 177.584 0.044 0.000 1.191 404 A CA 2.246 54.304 52.037 0.035 0.000 0.638 404 A CB -1.424 17.594 19.000 0.029 0.000 0.823 404 A HN 0.224 nan 8.150 nan 0.000 0.451 405 E N -0.604 119.621 120.200 0.043 0.000 2.072 405 E HA -0.051 4.299 4.350 0.000 0.000 0.191 405 E C 2.365 179.004 176.600 0.063 0.000 0.985 405 E CA 0.875 57.305 56.400 0.051 0.000 0.801 405 E CB -0.319 29.408 29.700 0.046 0.000 0.750 405 E HN 0.627 nan 8.360 nan 0.000 0.452 406 A N 1.734 124.591 122.820 0.062 0.000 1.940 406 A HA -0.282 4.038 4.320 0.000 0.000 0.219 406 A C 2.062 179.698 177.584 0.086 0.000 1.176 406 A CA 1.828 53.910 52.037 0.075 0.000 0.631 406 A CB -0.439 18.596 19.000 0.059 0.000 0.814 406 A HN 0.087 nan 8.150 nan 0.000 0.446 407 K N -1.143 119.300 120.400 0.073 0.000 2.057 407 K HA -0.132 4.188 4.320 0.000 0.000 0.207 407 K C 2.094 178.756 176.600 0.104 0.000 1.049 407 K CA 1.818 58.153 56.287 0.081 0.000 0.931 407 K CB -0.337 32.201 32.500 0.063 0.000 0.714 407 K HN 0.435 nan 8.250 nan 0.000 0.440 408 T N 0.719 115.328 114.554 0.092 0.000 2.674 408 T HA -0.151 4.199 4.350 0.000 0.000 0.265 408 T C 1.811 176.577 174.700 0.110 0.000 1.039 408 T CA 1.457 63.614 62.100 0.096 0.000 1.150 408 T CB -0.390 68.521 68.868 0.073 0.000 0.864 408 T HN 0.441 nan 8.240 nan 0.000 0.427 409 A N 1.272 124.156 122.820 0.107 0.000 1.903 409 A HA -0.118 4.202 4.320 0.000 0.000 0.219 409 A C 2.321 180.017 177.584 0.186 0.000 1.191 409 A CA 1.609 53.717 52.037 0.118 0.000 0.638 409 A CB -1.063 18.010 19.000 0.121 0.000 0.823 409 A HN 0.504 nan 8.150 nan 0.000 0.451 410 L N -0.316 121.053 121.223 0.243 0.000 2.012 410 L HA -0.207 4.133 4.340 0.000 0.000 0.210 410 L C 2.738 179.843 176.870 0.391 0.000 1.073 410 L CA 1.824 56.891 54.840 0.378 0.000 0.748 410 L CB -0.656 41.540 42.059 0.227 0.000 0.891 410 L HN 0.513 nan 8.230 nan 0.000 0.431 411 V N -3.015 117.057 119.914 0.263 0.000 2.591 411 V HA -0.024 4.096 4.120 0.000 0.000 0.249 411 V C 2.528 178.737 176.094 0.192 0.000 1.053 411 V CA 1.168 63.630 62.300 0.272 0.000 1.068 411 V CB -0.726 31.263 31.823 0.277 0.000 0.689 411 V HN 0.278 nan 8.190 nan 0.000 0.462 412 A N 2.841 125.739 122.820 0.130 0.000 1.849 412 A HA -0.184 4.136 4.320 0.000 0.000 0.217 412 A C 1.454 179.012 177.584 -0.043 0.000 1.202 412 A CA 2.080 54.151 52.037 0.055 0.000 0.629 412 A CB -1.059 17.962 19.000 0.035 0.000 0.834 412 A HN 0.895 nan 8.150 nan 0.000 0.447 413 N N 0.039 118.642 118.700 -0.162 0.000 2.399 413 N HA 0.465 5.205 4.740 0.000 0.000 0.295 413 N C -3.468 171.596 175.510 -0.743 0.000 1.048 413 N CA -1.949 50.857 53.050 -0.406 0.000 0.886 413 N CB 1.102 39.312 38.487 -0.461 0.000 1.185 413 N HN -0.015 nan 8.380 nan 0.000 0.487 414 P HA 0.148 nan 4.420 nan 0.000 0.271 414 P C -0.954 175.854 177.300 -0.820 0.000 1.233 414 P CA 0.094 62.666 63.100 -0.880 0.000 0.789 414 P CB 0.330 31.427 31.700 -1.005 0.000 0.951 415 W N -0.561 120.653 121.300 -0.144 0.000 2.936 415 W HA 0.341 5.001 4.660 -0.000 0.000 0.338 415 W C -0.252 176.258 176.519 -0.016 0.000 1.121 415 W CA -0.646 56.666 57.345 -0.054 0.000 1.209 415 W CB 0.707 30.154 29.460 -0.021 0.000 1.420 415 W HN 0.152 nan 8.180 nan 0.000 0.516 416 Q N 2.382 122.304 119.800 0.203 0.000 2.274 416 Q HA 0.141 4.482 4.340 0.000 0.000 0.280 416 Q C -0.241 175.835 176.000 0.127 0.000 1.047 416 Q CA 0.210 56.089 55.803 0.125 0.000 0.907 416 Q CB 0.561 29.356 28.738 0.095 0.000 1.171 416 Q HN 0.496 nan 8.270 nan 0.000 0.381 417 L N 3.110 124.397 121.223 0.105 0.000 2.407 417 L HA 0.126 4.466 4.340 0.000 0.000 0.282 417 L C 1.368 178.267 176.870 0.049 0.000 1.110 417 L CA -0.321 54.564 54.840 0.073 0.000 0.863 417 L CB 0.145 42.259 42.059 0.092 0.000 1.207 417 L HN 0.701 nan 8.230 nan 0.000 0.454 418 G N 2.870 111.686 108.800 0.027 0.000 2.597 418 G HA2 -0.147 3.813 3.960 0.000 0.000 0.194 418 G HA3 -0.147 3.813 3.960 0.000 0.000 0.194 418 G C 0.745 175.661 174.900 0.027 0.000 1.625 418 G CA 0.055 45.171 45.100 0.026 0.000 1.050 418 G HN 0.887 nan 8.290 nan 0.000 0.531 419 N N -0.176 118.541 118.700 0.027 0.000 2.501 419 N HA -0.012 4.728 4.740 0.000 0.000 0.195 419 N C 1.485 177.014 175.510 0.032 0.000 1.213 419 N CA 0.685 53.753 53.050 0.031 0.000 0.864 419 N CB 0.125 38.632 38.487 0.034 0.000 0.999 419 N HN 0.270 nan 8.380 nan 0.000 0.454 420 V N -3.946 115.981 119.914 0.022 0.000 3.590 420 V HA 0.374 4.494 4.120 0.000 0.000 0.265 420 V C 2.382 178.498 176.094 0.037 0.000 1.239 420 V CA 0.312 62.622 62.300 0.017 0.000 1.117 420 V CB -0.196 31.602 31.823 -0.042 0.000 0.818 420 V HN 0.241 nan 8.190 nan 0.000 0.451 421 A N 1.845 124.688 122.820 0.038 0.000 1.859 421 A HA -0.151 4.169 4.320 0.000 0.000 0.218 421 A C 2.491 180.111 177.584 0.060 0.000 1.209 421 A CA 3.047 55.117 52.037 0.055 0.000 0.639 421 A CB -1.317 17.714 19.000 0.051 0.000 0.835 421 A HN 1.061 nan 8.150 nan 0.000 0.450 422 A N -1.362 121.487 122.820 0.049 0.000 2.024 422 A HA -0.112 4.208 4.320 0.000 0.000 0.220 422 A C 2.229 179.843 177.584 0.049 0.000 1.164 422 A CA 1.916 53.979 52.037 0.043 0.000 0.643 422 A CB -0.508 18.511 19.000 0.033 0.000 0.806 422 A HN 0.664 nan 8.150 nan 0.000 0.451 423 M N -0.662 118.977 119.600 0.066 0.000 2.200 423 M HA -0.058 4.422 4.480 0.000 0.000 0.265 423 M C 2.360 178.726 176.300 0.110 0.000 1.066 423 M CA 1.513 56.864 55.300 0.084 0.000 1.127 423 M CB -0.284 32.393 32.600 0.129 0.000 1.379 423 M HN 0.404 nan 8.290 nan 0.000 0.420 424 L N -0.155 121.154 121.223 0.143 0.000 2.005 424 L HA -0.059 4.282 4.340 0.000 0.000 0.207 424 L C 1.459 178.386 176.870 0.095 0.000 1.072 424 L CA 2.058 56.998 54.840 0.166 0.000 0.744 424 L CB -1.757 40.401 42.059 0.165 0.000 0.895 424 L HN 0.518 nan 8.230 nan 0.000 0.433 430 D N -1.343 119.064 120.400 0.011 0.000 2.163 430 D HA 0.716 5.356 4.640 0.000 0.000 0.248 430 D C 0.631 176.933 176.300 0.002 0.000 1.035 430 D CA -0.179 53.831 54.000 0.015 0.000 0.872 430 D CB 2.021 42.841 40.800 0.033 0.000 1.183 430 D HN 0.507 nan 8.370 nan 0.000 0.445 431 A N 1.539 124.358 122.820 -0.002 0.000 2.704 431 A HA 0.550 4.870 4.320 0.000 0.000 0.260 431 A C 1.182 178.757 177.584 -0.016 0.000 1.144 431 A CA 0.196 52.224 52.037 -0.014 0.000 0.985 431 A CB -0.051 18.940 19.000 -0.015 0.000 1.256 431 A HN 0.647 nan 8.150 nan 0.000 0.598 432 A N 0.719 123.540 122.820 0.001 0.000 2.251 432 A HA 0.236 4.556 4.320 0.000 0.000 0.209 432 A C 1.151 178.752 177.584 0.027 0.000 1.187 432 A CA 0.241 52.287 52.037 0.015 0.000 0.823 432 A CB -0.371 18.648 19.000 0.030 0.000 0.846 432 A HN 0.598 nan 8.150 nan 0.000 0.486 433 R N 0.134 120.628 120.500 -0.009 0.000 2.349 433 R HA 0.498 4.838 4.340 0.000 0.000 0.299 433 R C -3.106 173.066 176.300 -0.213 0.000 1.027 433 R CA -1.777 54.279 56.100 -0.073 0.000 0.958 433 R CB -0.056 30.211 30.300 -0.056 0.000 1.047 433 R HN -0.109 nan 8.270 nan 0.000 0.468 434 P HA -0.001 nan 4.420 nan 0.000 0.264 434 P C 0.576 177.501 177.300 -0.626 0.000 1.183 434 P CA 0.785 63.437 63.100 -0.746 0.000 0.763 434 P CB 0.802 31.387 31.700 -1.857 0.000 0.807 435 E N 3.816 123.821 120.200 -0.327 0.000 2.267 435 E HA -0.178 4.172 4.350 0.000 0.000 0.197 435 E C 1.228 177.768 176.600 -0.100 0.000 0.998 435 E CA 1.425 57.743 56.400 -0.136 0.000 0.830 435 E CB -1.153 nan 29.700 nan 0.000 0.751 435 E HN 0.798 nan 8.360 nan 0.000 0.491 436 W N -1.190 120.086 121.300 -0.041 0.000 3.197 436 W HA 0.440 5.100 4.660 0.000 0.000 0.274 436 W C 0.363 176.851 176.519 -0.051 0.000 1.297 436 W CA -0.701 56.617 57.345 -0.046 0.000 1.662 436 W CB -0.704 28.717 29.460 -0.065 0.000 1.106 436 W HN 0.146 nan 8.180 nan 0.000 0.663 437 L N 3.269 124.129 121.223 -0.605 0.000 2.462 437 L HA 0.321 4.661 4.340 0.000 0.000 0.272 437 L C 0.546 177.385 176.870 -0.052 0.000 1.166 437 L CA 0.338 54.921 54.840 -0.429 0.000 0.880 437 L CB 0.330 42.041 42.059 -0.581 0.000 1.142 437 L HN 0.182 nan 8.230 nan 0.000 0.473 438 E N 7.085 127.367 120.200 0.136 0.000 2.390 438 E HA 0.211 4.561 4.350 0.000 0.000 0.261 438 E C -1.913 174.786 176.600 0.164 0.000 1.076 438 E CA -0.727 55.792 56.400 0.198 0.000 0.905 438 E CB -0.602 29.296 29.700 0.329 0.000 0.984 438 E HN 0.727 nan 8.360 nan 0.000 0.427 439 P HA -0.125 nan 4.420 nan 0.000 0.225 439 P C 0.946 178.160 177.300 -0.144 0.000 1.148 439 P CA 1.634 64.712 63.100 -0.038 0.000 0.779 439 P CB 0.170 31.841 31.700 -0.048 0.000 0.780 440 E N -0.535 119.534 120.200 -0.218 0.000 2.502 440 E HA 0.102 4.452 4.350 0.000 0.000 0.194 440 E C 0.251 176.319 176.600 -0.886 0.000 1.062 440 E CA 0.217 56.279 56.400 -0.563 0.000 0.867 440 E CB -0.702 28.626 29.700 -0.620 0.000 0.888 440 E HN 0.285 nan 8.360 nan 0.000 0.510 441 F N -1.316 118.566 119.950 -0.113 0.000 2.579 441 F HA 0.679 5.206 4.527 0.000 0.000 0.324 441 F C 1.285 176.998 175.800 -0.145 0.000 1.058 441 F CA -0.297 57.657 58.000 -0.075 0.000 0.944 441 F CB 2.255 41.262 39.000 0.011 0.000 1.245 441 F HN 0.328 nan 8.300 nan 0.000 0.477 442 G N -0.087 108.654 108.800 -0.098 0.000 2.512 442 G HA2 -0.070 3.890 3.960 0.000 0.000 0.210 442 G HA3 -0.070 3.890 3.960 0.000 0.000 0.210 442 G C -1.622 173.058 174.900 -0.366 0.000 1.295 442 G CA -0.872 44.007 45.100 -0.369 0.000 0.934 442 G HN 0.675 nan 8.290 nan 0.000 0.554 443 V N 1.975 121.840 119.914 -0.083 0.000 2.405 443 V HA 0.557 4.677 4.120 0.000 0.000 0.264 443 V C 0.835 176.965 176.094 0.059 0.000 1.048 443 V CA 0.979 63.340 62.300 0.102 0.000 0.966 443 V CB 0.462 32.411 31.823 0.210 0.000 1.015 443 V HN 0.982 nan 8.190 nan 0.000 0.477 444 R N 3.110 123.665 120.500 0.092 0.000 2.680 444 R HA 0.526 4.866 4.340 0.000 0.000 0.278 444 R C -1.213 175.132 176.300 0.075 0.000 1.582 444 R CA -0.660 55.452 56.100 0.020 0.000 1.177 444 R CB 0.660 30.878 30.300 -0.136 0.000 1.232 444 R HN 0.549 nan 8.270 nan 0.000 0.528 445 D N 2.160 122.600 120.400 0.068 0.000 2.981 445 D HA -0.095 4.545 4.640 0.000 0.000 0.213 445 D C 0.795 177.146 176.300 0.085 0.000 1.054 445 D CA 1.328 55.367 54.000 0.066 0.000 0.815 445 D CB -1.327 39.510 40.800 0.060 0.000 1.063 445 D HN 1.015 nan 8.370 nan 0.000 0.446 446 G N -0.549 108.307 108.800 0.093 0.000 2.175 446 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 446 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 446 G C 0.233 175.203 174.900 0.116 0.000 0.979 446 G CA 0.872 46.029 45.100 0.095 0.000 0.663 446 G HN 0.490 nan 8.290 nan 0.000 0.533 447 L N -1.404 119.910 121.223 0.151 0.000 2.370 447 L HA 0.663 5.003 4.340 0.000 0.000 0.266 447 L C -0.430 176.578 176.870 0.229 0.000 1.002 447 L CA -1.508 53.417 54.840 0.142 0.000 0.818 447 L CB 1.937 44.030 42.059 0.057 0.000 1.325 447 L HN 0.067 nan 8.230 nan 0.000 0.418 448 Y N 1.357 121.698 120.300 0.067 0.000 2.328 448 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 448 Y C -1.102 174.840 175.900 0.071 0.000 1.008 448 Y CA -0.338 57.849 58.100 0.145 0.000 1.129 448 Y CB 0.906 39.448 38.460 0.137 0.000 1.185 448 Y HN 0.281 nan 8.280 nan 0.000 0.476 449 Y N 6.137 126.288 120.300 -0.249 0.000 2.342 449 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 449 Y C -0.455 175.476 175.900 0.052 0.000 0.965 449 Y CA -0.859 57.216 58.100 -0.041 0.000 1.159 449 Y CB 0.782 39.157 38.460 -0.141 0.000 1.157 449 Y HN 0.433 nan 8.280 nan 0.000 0.486 450 L N 3.510 124.965 121.223 0.387 0.000 2.395 450 L HA 0.394 4.734 4.340 0.000 0.000 0.269 450 L C 0.758 177.899 176.870 0.452 0.000 1.133 450 L CA -0.553 54.530 54.840 0.406 0.000 0.812 450 L CB 0.852 43.125 42.059 0.356 0.000 1.125 450 L HN 0.651 nan 8.230 nan 0.000 0.452 451 T N -2.446 112.269 114.554 0.268 0.000 2.902 451 T HA 0.139 4.489 4.350 0.000 0.000 0.280 451 T C 0.816 175.574 174.700 0.098 0.000 0.992 451 T CA -0.699 61.407 62.100 0.010 0.000 1.015 451 T CB 1.519 70.294 68.868 -0.155 0.000 1.044 451 T HN 0.707 nan 8.240 nan 0.000 0.520 452 E N 0.071 120.299 120.200 0.047 0.000 2.160 452 E HA -0.254 4.096 4.350 0.000 0.000 0.195 452 E C 2.141 178.777 176.600 0.060 0.000 0.991 452 E CA 1.405 57.848 56.400 0.073 0.000 0.810 452 E CB -0.131 29.600 29.700 0.051 0.000 0.742 452 E HN 0.783 nan 8.360 nan 0.000 0.466 453 Q N -0.054 119.779 119.800 0.055 0.000 2.050 453 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 453 Q C 2.196 178.246 176.000 0.084 0.000 0.980 453 Q CA 1.827 57.671 55.803 0.070 0.000 0.840 453 Q CB 0.003 28.803 28.738 0.104 0.000 0.898 453 Q HN 0.447 nan 8.270 nan 0.000 0.424 454 Q N -0.338 119.525 119.800 0.105 0.000 2.079 454 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 454 Q C 2.115 178.133 176.000 0.031 0.000 0.974 454 Q CA 1.121 56.956 55.803 0.053 0.000 0.840 454 Q CB -0.155 28.605 28.738 0.037 0.000 0.898 454 Q HN 0.467 nan 8.270 nan 0.000 0.430 455 A N 1.062 123.919 122.820 0.061 0.000 1.908 455 A HA -0.319 4.001 4.320 0.000 0.000 0.218 455 A C 2.068 179.664 177.584 0.021 0.000 1.181 455 A CA 1.901 53.966 52.037 0.047 0.000 0.627 455 A CB -0.633 18.420 19.000 0.089 0.000 0.818 455 A HN 0.307 nan 8.150 nan 0.000 0.445 456 Q N -0.121 119.697 119.800 0.029 0.000 2.030 456 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 456 Q C 2.083 178.085 176.000 0.003 0.000 0.986 456 Q CA 2.528 58.341 55.803 0.017 0.000 0.843 456 Q CB -0.676 28.074 28.738 0.020 0.000 0.904 456 Q HN 0.567 nan 8.270 nan 0.000 0.420 457 A N 0.151 122.972 122.820 0.001 0.000 1.940 457 A HA -0.184 4.136 4.320 0.000 0.000 0.219 457 A C 2.157 179.722 177.584 -0.033 0.000 1.176 457 A CA 1.707 53.737 52.037 -0.012 0.000 0.631 457 A CB -0.834 18.159 19.000 -0.012 0.000 0.814 457 A HN 0.524 nan 8.150 nan 0.000 0.446 458 I N -0.642 119.900 120.570 -0.047 0.000 2.315 458 I HA -0.213 3.957 4.170 0.000 0.000 0.248 458 I C 2.190 178.275 176.117 -0.053 0.000 1.117 458 I CA 0.898 62.153 61.300 -0.074 0.000 1.404 458 I CB -0.225 37.706 38.000 -0.116 0.000 1.071 458 I HN 0.282 nan 8.210 nan 0.000 0.419 459 L N 0.121 121.326 121.223 -0.031 0.000 2.217 459 L HA -0.161 4.179 4.340 0.000 0.000 0.211 459 L C 1.519 178.379 176.870 -0.017 0.000 1.107 459 L CA 0.941 55.769 54.840 -0.019 0.000 0.783 459 L CB -0.432 41.625 42.059 -0.003 0.000 0.919 459 L HN 0.258 nan 8.230 nan 0.000 0.442 460 D N -0.004 120.386 120.400 -0.016 0.000 2.349 460 D HA 0.073 4.713 4.640 0.000 0.000 0.224 460 D C 0.898 177.188 176.300 -0.017 0.000 1.029 460 D CA 0.241 54.233 54.000 -0.013 0.000 0.879 460 D CB 0.280 41.075 40.800 -0.009 0.000 0.906 460 D HN 0.230 nan 8.370 nan 0.000 0.528 461 L N 1.451 122.659 121.223 -0.025 0.000 2.490 461 L HA 0.045 4.385 4.340 0.000 0.000 0.274 461 L C 0.812 177.669 176.870 -0.021 0.000 1.201 461 L CA 0.323 55.147 54.840 -0.027 0.000 0.869 461 L CB 0.570 42.606 42.059 -0.038 0.000 1.123 461 L HN -0.295 nan 8.230 nan 0.000 0.484 462 R N 3.659 124.149 120.500 -0.017 0.000 2.312 462 R HA 0.222 4.562 4.340 0.000 0.000 0.311 462 R C 1.048 177.339 176.300 -0.015 0.000 1.004 462 R CA -0.689 55.403 56.100 -0.014 0.000 0.902 462 R CB 1.206 31.500 30.300 -0.010 0.000 1.073 462 R HN 0.634 nan 8.270 nan 0.000 0.457 463 L N 2.334 123.548 121.223 -0.015 0.000 2.085 463 L HA -0.382 3.958 4.340 0.000 0.000 0.218 463 L C 2.677 179.539 176.870 -0.014 0.000 1.080 463 L CA 1.917 56.747 54.840 -0.017 0.000 0.776 463 L CB -0.533 41.517 42.059 -0.016 0.000 0.891 463 L HN 0.735 nan 8.230 nan 0.000 0.437 464 Q N -0.409 119.386 119.800 -0.010 0.000 2.297 464 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 464 Q C 1.588 177.587 176.000 -0.001 0.000 0.981 464 Q CA 1.155 56.954 55.803 -0.006 0.000 0.876 464 Q CB -0.259 28.476 28.738 -0.004 0.000 0.921 464 Q HN 0.323 nan 8.270 nan 0.000 0.446 465 K N 0.320 120.719 120.400 -0.002 0.000 2.555 465 K HA 0.008 4.328 4.320 0.000 0.000 0.193 465 K C 1.190 177.801 176.600 0.018 0.000 1.032 465 K CA 0.305 56.596 56.287 0.007 0.000 1.004 465 K CB 0.220 32.720 32.500 -0.000 0.000 0.804 465 K HN 0.264 nan 8.250 nan 0.000 0.496 466 L N 0.461 121.684 121.223 -0.001 0.000 2.529 466 L HA -0.010 4.330 4.340 0.000 0.000 0.223 466 L C 1.249 178.107 176.870 -0.020 0.000 1.113 466 L CA 0.565 55.394 54.840 -0.019 0.000 0.861 466 L CB -0.842 41.194 42.059 -0.038 0.000 1.012 466 L HN 0.069 nan 8.230 nan 0.000 0.461 467 T N -3.375 111.179 114.554 -0.001 0.000 2.795 467 T HA 0.230 4.580 4.350 0.000 0.000 0.314 467 T C 1.618 176.332 174.700 0.023 0.000 1.069 467 T CA -0.006 62.095 62.100 0.001 0.000 1.071 467 T CB 0.753 69.624 68.868 0.006 0.000 0.988 467 T HN 0.212 nan 8.240 nan 0.000 0.543 468 G N 0.305 109.114 108.800 0.016 0.000 2.511 468 G HA2 -0.045 3.915 3.960 0.000 0.000 0.216 468 G HA3 -0.045 3.915 3.960 0.000 0.000 0.216 468 G C 2.059 176.999 174.900 0.068 0.000 1.218 468 G CA 1.561 46.685 45.100 0.040 0.000 0.788 468 G HN 1.246 nan 8.290 nan 0.000 0.560 469 L N 0.090 121.337 121.223 0.040 0.000 2.127 469 L HA 0.053 4.393 4.340 0.000 0.000 0.211 469 L C 2.663 179.553 176.870 0.034 0.000 1.089 469 L CA 2.799 57.658 54.840 0.032 0.000 0.757 469 L CB -1.110 40.960 42.059 0.018 0.000 0.899 469 L HN 0.291 nan 8.230 nan 0.000 0.434 470 E N -1.246 118.979 120.200 0.042 0.000 2.107 470 E HA -0.196 4.154 4.350 0.000 0.000 0.191 470 E C 2.033 178.665 176.600 0.053 0.000 0.982 470 E CA 1.408 57.830 56.400 0.036 0.000 0.809 470 E CB -0.352 29.366 29.700 0.030 0.000 0.756 470 E HN 0.961 nan 8.360 nan 0.000 0.459 471 H N 1.009 120.065 119.070 -0.022 0.000 2.353 471 H HA -0.096 4.460 4.556 0.000 0.000 0.300 471 H C 2.110 177.426 175.328 -0.020 0.000 1.090 471 H CA 2.750 58.781 56.048 -0.029 0.000 1.327 471 H CB 0.049 29.793 29.762 -0.031 0.000 1.383 471 H HN 0.253 nan 8.280 nan 0.000 0.508 472 E N 1.417 121.599 120.200 -0.030 0.000 2.106 472 E HA -0.142 4.208 4.350 0.000 0.000 0.192 472 E C 2.115 178.672 176.600 -0.072 0.000 0.984 472 E CA 1.392 57.749 56.400 -0.072 0.000 0.806 472 E CB -0.502 29.196 29.700 -0.003 0.000 0.750 472 E HN 0.693 nan 8.360 nan 0.000 0.458 473 K N -0.234 120.141 120.400 -0.042 0.000 2.147 473 K HA 0.053 4.373 4.320 0.000 0.000 0.205 473 K C 2.305 178.881 176.600 -0.040 0.000 1.049 473 K CA 1.131 57.400 56.287 -0.030 0.000 0.936 473 K CB -0.209 32.283 32.500 -0.014 0.000 0.722 473 K HN 0.322 nan 8.250 nan 0.000 0.446 474 L N 0.708 121.885 121.223 -0.077 0.000 1.988 474 L HA -0.176 4.164 4.340 0.000 0.000 0.207 474 L C 2.309 179.143 176.870 -0.060 0.000 1.071 474 L CA 1.179 55.971 54.840 -0.081 0.000 0.744 474 L CB -0.558 41.418 42.059 -0.137 0.000 0.893 474 L HN 0.155 nan 8.230 nan 0.000 0.433 475 L N -0.357 120.786 121.223 -0.133 0.000 2.127 475 L HA -0.253 4.087 4.340 0.000 0.000 0.211 475 L C 2.111 178.996 176.870 0.025 0.000 1.089 475 L CA 1.085 55.891 54.840 -0.057 0.000 0.757 475 L CB -0.700 41.270 42.059 -0.148 0.000 0.899 475 L HN 0.307 nan 8.230 nan 0.000 0.434 476 D N -0.380 120.014 120.400 -0.010 0.000 2.123 476 D HA -0.174 4.466 4.640 0.000 0.000 0.200 476 D C 2.102 178.409 176.300 0.011 0.000 0.976 476 D CA 0.938 54.938 54.000 -0.001 0.000 0.831 476 D CB 0.048 40.841 40.800 -0.011 0.000 0.974 476 D HN 0.357 nan 8.370 nan 0.000 0.469 477 E N -0.688 119.527 120.200 0.024 0.000 2.106 477 E HA -0.210 4.140 4.350 0.000 0.000 0.192 477 E C 1.931 178.568 176.600 0.061 0.000 0.984 477 E CA 0.473 56.891 56.400 0.031 0.000 0.806 477 E CB -0.093 29.626 29.700 0.031 0.000 0.750 477 E HN 0.239 nan 8.360 nan 0.000 0.458 478 Y N 1.861 122.134 120.300 -0.046 0.000 2.128 478 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 478 Y C 1.863 177.744 175.900 -0.032 0.000 1.154 478 Y CA 2.067 60.141 58.100 -0.043 0.000 1.149 478 Y CB -0.159 38.262 38.460 -0.065 0.000 0.976 478 Y HN -0.085 nan 8.280 nan 0.000 0.505 479 K N 0.033 120.350 120.400 -0.139 0.000 2.097 479 K HA -0.189 4.131 4.320 0.000 0.000 0.206 479 K C 1.993 178.497 176.600 -0.160 0.000 1.049 479 K CA 1.841 58.005 56.287 -0.206 0.000 0.933 479 K CB -0.188 32.264 32.500 -0.080 0.000 0.717 479 K HN 0.499 nan 8.250 nan 0.000 0.442 480 E N 0.630 120.775 120.200 -0.091 0.000 2.031 480 E HA -0.183 4.168 4.350 0.000 0.000 0.193 480 E C 1.919 178.471 176.600 -0.080 0.000 0.994 480 E CA 0.938 57.299 56.400 -0.065 0.000 0.800 480 E CB -0.084 29.597 29.700 -0.032 0.000 0.752 480 E HN 0.058 nan 8.360 nan 0.000 0.447 481 L N 0.898 122.071 121.223 -0.083 0.000 2.079 481 L HA -0.202 4.138 4.340 0.000 0.000 0.210 481 L C 2.256 179.052 176.870 -0.123 0.000 1.081 481 L CA 1.448 56.243 54.840 -0.074 0.000 0.752 481 L CB -0.612 41.429 42.059 -0.031 0.000 0.896 481 L HN 0.182 nan 8.230 nan 0.000 0.433 482 L N -0.946 120.138 121.223 -0.231 0.000 2.131 482 L HA -0.218 4.122 4.340 0.000 0.000 0.210 482 L C 2.045 178.835 176.870 -0.133 0.000 1.092 482 L CA 1.013 55.713 54.840 -0.234 0.000 0.759 482 L CB -0.644 41.196 42.059 -0.364 0.000 0.903 482 L HN 0.285 nan 8.230 nan 0.000 0.435 483 D N -0.375 119.958 120.400 -0.111 0.000 2.123 483 D HA -0.145 4.495 4.640 0.000 0.000 0.200 483 D C 2.346 178.616 176.300 -0.050 0.000 0.976 483 D CA 0.920 54.878 54.000 -0.070 0.000 0.831 483 D CB -0.082 40.683 40.800 -0.058 0.000 0.974 483 D HN 0.369 nan 8.370 nan 0.000 0.469 484 Q N 0.232 120.004 119.800 -0.047 0.000 2.050 484 Q HA -0.075 4.266 4.340 0.000 0.000 0.202 484 Q C 2.463 178.446 176.000 -0.027 0.000 0.980 484 Q CA 0.722 56.507 55.803 -0.029 0.000 0.840 484 Q CB -0.033 28.691 28.738 -0.023 0.000 0.898 484 Q HN 0.326 nan 8.270 nan 0.000 0.424 485 I N 1.228 121.776 120.570 -0.037 0.000 2.087 485 I HA -0.371 3.799 4.170 0.000 0.000 0.240 485 I C 2.557 178.658 176.117 -0.026 0.000 1.054 485 I CA 1.305 62.586 61.300 -0.031 0.000 1.311 485 I CB -0.628 37.348 38.000 -0.040 0.000 1.024 485 I HN 0.212 nan 8.210 nan 0.000 0.402 486 A N 0.009 122.809 122.820 -0.033 0.000 1.892 486 A HA -0.283 4.037 4.320 0.000 0.000 0.218 486 A C 2.319 179.893 177.584 -0.017 0.000 1.188 486 A CA 2.010 54.032 52.037 -0.026 0.000 0.631 486 A CB -0.614 18.367 19.000 -0.032 0.000 0.822 486 A HN 0.440 nan 8.150 nan 0.000 0.447 487 E N -0.016 120.174 120.200 -0.017 0.000 2.106 487 E HA -0.117 4.233 4.350 0.000 0.000 0.192 487 E C 2.026 178.624 176.600 -0.003 0.000 0.984 487 E CA 0.936 57.330 56.400 -0.009 0.000 0.806 487 E CB -0.300 29.395 29.700 -0.009 0.000 0.750 487 E HN 0.670 nan 8.360 nan 0.000 0.458 488 L N 0.194 121.415 121.223 -0.003 0.000 2.083 488 L HA -0.162 4.178 4.340 0.000 0.000 0.209 488 L C 2.607 179.480 176.870 0.004 0.000 1.083 488 L CA 0.713 55.555 54.840 0.004 0.000 0.752 488 L CB -0.316 41.745 42.059 0.003 0.000 0.899 488 L HN 0.137 nan 8.230 nan 0.000 0.433 489 L N -0.376 120.846 121.223 -0.001 0.000 2.156 489 L HA -0.189 4.151 4.340 0.000 0.000 0.208 489 L C 3.305 180.176 176.870 0.001 0.000 1.095 489 L CA 1.119 55.959 54.840 -0.001 0.000 0.770 489 L CB -0.743 41.313 42.059 -0.005 0.000 0.914 489 L HN 0.242 nan 8.230 nan 0.000 0.439 490 R N -0.001 120.499 120.500 -0.001 0.000 2.148 490 R HA -0.095 4.245 4.340 0.000 0.000 0.227 490 R C 1.994 178.296 176.300 0.004 0.000 1.103 490 R CA 1.753 57.853 56.100 0.000 0.000 0.983 490 R CB -1.716 28.583 30.300 -0.002 0.000 0.874 490 R HN 0.244 nan 8.270 nan 0.000 0.451 491 I N 0.603 121.177 120.570 0.006 0.000 2.277 491 I HA 0.022 4.192 4.170 0.000 0.000 0.243 491 I C 2.576 178.700 176.117 0.011 0.000 1.094 491 I CA 0.787 62.093 61.300 0.010 0.000 1.393 491 I CB -0.757 37.251 38.000 0.014 0.000 1.078 491 I HN 0.437 nan 8.210 nan 0.000 0.417 492 L N 0.629 121.859 121.223 0.012 0.000 2.353 492 L HA -0.073 4.268 4.340 0.000 0.000 0.220 492 L C 2.547 179.422 176.870 0.010 0.000 1.133 492 L CA 1.254 56.102 54.840 0.013 0.000 0.798 492 L CB -1.071 40.997 42.059 0.014 0.000 0.922 492 L HN 0.486 nan 8.230 nan 0.000 0.445 493 G N -0.873 107.931 108.800 0.007 0.000 2.547 493 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 493 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 493 G C 0.980 175.883 174.900 0.006 0.000 1.254 493 G CA 0.473 45.575 45.100 0.005 0.000 0.817 493 G HN 0.311 nan 8.290 nan 0.000 0.551 494 S N 0.000 115.703 115.700 0.005 0.000 2.498 494 S HA 0.000 4.470 4.470 0.000 0.000 0.327 494 S CA 0.000 58.203 58.200 0.005 0.000 1.107 494 S CB 0.000 63.203 63.200 0.005 0.000 0.593 494 S HN 0.000 nan 8.310 nan 0.000 0.517