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 2ux0_1_D DATA FIRST_RESID 386 DATA SEQUENCE MTEDEDLKVR KQEIIKITEQ LIEAINNGDF EAYTKICDPG LTSFEPEALG DATA SEQUENCE NLVEGMDFHK FYFENLLSKN SKPIHTTILN PHVHVIGEDA ACIAYIRLTQ DATA SEQUENCE YIDGQGRPRT SQSEETRVWH RRDGKWLNVH YHCSGA 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 386 M HA 0.000 nan 4.480 nan 0.000 0.227 386 M C 0.000 176.301 176.300 0.001 0.000 1.140 386 M CA 0.000 55.301 55.300 0.002 0.000 0.988 386 M CB 0.000 32.601 32.600 0.002 0.000 1.302 387 T N 0.525 115.081 114.554 0.003 0.000 2.942 387 T HA -0.043 4.305 4.350 -0.003 0.000 0.265 387 T C 1.775 176.478 174.700 0.005 0.000 1.062 387 T CA 2.761 64.862 62.100 0.003 0.000 1.139 387 T CB -0.238 68.632 68.868 0.004 0.000 0.883 387 T HN 0.811 nan 8.240 nan 0.000 0.468 388 E N 0.795 121.000 120.200 0.007 0.000 2.085 388 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 388 E C 1.844 178.449 176.600 0.008 0.000 0.994 388 E CA 1.928 58.334 56.400 0.010 0.000 0.801 388 E CB -0.737 28.970 29.700 0.012 0.000 0.743 388 E HN 0.728 nan 8.360 nan 0.000 0.453 389 D N -0.600 119.803 120.400 0.004 0.000 2.123 389 D HA -0.024 4.615 4.640 -0.003 0.000 0.200 389 D C 2.296 178.593 176.300 -0.006 0.000 0.976 389 D CA 1.974 55.973 54.000 -0.001 0.000 0.831 389 D CB -0.260 40.539 40.800 -0.003 0.000 0.974 389 D HN 0.548 nan 8.370 nan 0.000 0.469 390 E N 0.853 121.051 120.200 -0.005 0.000 2.106 390 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 390 E C 1.824 178.420 176.600 -0.006 0.000 0.984 390 E CA 1.462 57.857 56.400 -0.008 0.000 0.806 390 E CB -0.885 28.812 29.700 -0.006 0.000 0.750 390 E HN 0.317 nan 8.360 nan 0.000 0.458 391 D N -0.207 120.193 120.400 0.001 0.000 2.116 391 D HA -0.142 4.496 4.640 -0.003 0.000 0.193 391 D C 2.089 178.393 176.300 0.006 0.000 0.998 391 D CA 1.601 55.606 54.000 0.008 0.000 0.836 391 D CB -0.082 40.727 40.800 0.015 0.000 0.951 391 D HN 0.347 nan 8.370 nan 0.000 0.449 392 L N 1.042 122.267 121.223 0.002 0.000 2.046 392 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 392 L C 2.668 179.523 176.870 -0.026 0.000 1.077 392 L CA 1.539 56.377 54.840 -0.003 0.000 0.747 392 L CB -0.625 41.432 42.059 -0.003 0.000 0.896 392 L HN -0.164 nan 8.230 nan 0.000 0.432 393 K N -1.221 119.160 120.400 -0.031 0.000 2.044 393 K HA -0.145 4.173 4.320 -0.003 0.000 0.210 393 K C 2.018 178.587 176.600 -0.051 0.000 1.049 393 K CA 1.623 57.881 56.287 -0.047 0.000 0.927 393 K CB -0.857 31.620 32.500 -0.039 0.000 0.713 393 K HN 0.384 nan 8.250 nan 0.000 0.443 394 V N 0.828 120.721 119.914 -0.034 0.000 2.287 394 V HA -0.251 3.867 4.120 -0.003 0.000 0.248 394 V C 2.623 178.692 176.094 -0.042 0.000 1.053 394 V CA 2.416 64.697 62.300 -0.032 0.000 1.027 394 V CB -0.623 31.193 31.823 -0.011 0.000 0.646 394 V HN 0.452 nan 8.190 nan 0.000 0.447 395 R N 0.017 120.503 120.500 -0.024 0.000 2.073 395 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 395 R C 2.437 178.664 176.300 -0.121 0.000 1.134 395 R CA 1.576 57.660 56.100 -0.027 0.000 0.952 395 R CB -0.381 29.935 30.300 0.027 0.000 0.850 395 R HN 0.483 nan 8.270 nan 0.000 0.433 396 K N 0.192 120.525 120.400 -0.112 0.000 2.063 396 K HA -0.176 4.143 4.320 -0.003 0.000 0.208 396 K C 2.274 178.763 176.600 -0.185 0.000 1.048 396 K CA 1.084 57.278 56.287 -0.155 0.000 0.928 396 K CB -0.035 32.384 32.500 -0.134 0.000 0.713 396 K HN 0.098 nan 8.250 nan 0.000 0.442 397 Q N 0.928 120.639 119.800 -0.148 0.000 2.167 397 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 397 Q C 1.810 177.691 176.000 -0.198 0.000 0.970 397 Q CA 1.352 57.064 55.803 -0.150 0.000 0.855 397 Q CB 0.045 28.721 28.738 -0.104 0.000 0.911 397 Q HN 0.359 nan 8.270 nan 0.000 0.438 398 E N -0.247 119.828 120.200 -0.209 0.000 2.070 398 E HA -0.177 4.171 4.350 -0.003 0.000 0.197 398 E C 1.798 178.097 176.600 -0.502 0.000 1.004 398 E CA 1.031 57.270 56.400 -0.268 0.000 0.805 398 E CB 0.076 29.668 29.700 -0.179 0.000 0.744 398 E HN 0.228 nan 8.360 nan 0.000 0.451 399 I N 0.616 120.816 120.570 -0.616 0.000 2.439 399 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 399 I C 2.210 177.975 176.117 -0.588 0.000 1.139 399 I CA 0.980 61.775 61.300 -0.841 0.000 1.438 399 I CB -0.689 36.873 38.000 -0.730 0.000 1.085 399 I HN 0.245 nan 8.210 nan 0.000 0.427 400 I N 0.544 120.891 120.570 -0.372 0.000 2.202 400 I HA -0.305 3.864 4.170 -0.003 0.000 0.242 400 I C 2.814 178.771 176.117 -0.267 0.000 1.091 400 I CA 1.114 62.249 61.300 -0.274 0.000 1.368 400 I CB -0.447 37.434 38.000 -0.199 0.000 1.058 400 I HN 0.070 nan 8.210 nan 0.000 0.410 401 K N 0.854 121.103 120.400 -0.252 0.000 2.032 401 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 401 K C 2.000 178.470 176.600 -0.217 0.000 1.048 401 K CA 1.656 57.826 56.287 -0.196 0.000 0.927 401 K CB -0.735 31.671 32.500 -0.156 0.000 0.712 401 K HN 0.331 nan 8.250 nan 0.000 0.441 402 I N 0.814 121.176 120.570 -0.347 0.000 2.315 402 I HA -0.124 4.044 4.170 -0.003 0.000 0.248 402 I C 2.183 178.149 176.117 -0.251 0.000 1.117 402 I CA 1.941 63.025 61.300 -0.360 0.000 1.404 402 I CB -0.612 37.009 38.000 -0.632 0.000 1.071 402 I HN 0.351 nan 8.210 nan 0.000 0.419 403 T N 0.305 114.684 114.554 -0.292 0.000 2.720 403 T HA -0.195 4.154 4.350 -0.003 0.000 0.268 403 T C 1.759 176.442 174.700 -0.028 0.000 1.037 403 T CA 1.794 63.909 62.100 0.024 0.000 1.144 403 T CB -0.291 68.561 68.868 -0.028 0.000 0.864 403 T HN 0.457 nan 8.240 nan 0.000 0.444 404 E N 0.904 121.033 120.200 -0.118 0.000 2.110 404 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 404 E C 2.533 179.114 176.600 -0.032 0.000 0.988 404 E CA 0.911 57.254 56.400 -0.095 0.000 0.804 404 E CB -0.109 29.524 29.700 -0.111 0.000 0.745 404 E HN 0.570 nan 8.360 nan 0.000 0.458 405 Q N 0.224 120.011 119.800 -0.021 0.000 2.079 405 Q HA -0.162 4.176 4.340 -0.003 0.000 0.200 405 Q C 2.317 178.363 176.000 0.077 0.000 0.974 405 Q CA 0.756 56.570 55.803 0.019 0.000 0.840 405 Q CB -0.109 28.634 28.738 0.009 0.000 0.898 405 Q HN 0.186 nan 8.270 nan 0.000 0.430 406 L N 0.949 122.247 121.223 0.125 0.000 2.012 406 L HA -0.181 4.158 4.340 -0.003 0.000 0.210 406 L C 1.962 178.931 176.870 0.164 0.000 1.073 406 L CA 1.653 56.614 54.840 0.201 0.000 0.748 406 L CB -0.425 41.807 42.059 0.289 0.000 0.891 406 L HN 0.194 nan 8.230 nan 0.000 0.431 407 I N -0.264 120.365 120.570 0.099 0.000 2.286 407 I HA -0.252 3.917 4.170 -0.003 0.000 0.248 407 I C 2.848 178.988 176.117 0.038 0.000 1.115 407 I CA 1.354 62.688 61.300 0.056 0.000 1.392 407 I CB -0.854 37.159 38.000 0.022 0.000 1.065 407 I HN 0.464 nan 8.210 nan 0.000 0.418 408 E N 1.264 121.488 120.200 0.039 0.000 2.077 408 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 408 E C 2.318 178.958 176.600 0.066 0.000 0.989 408 E CA 1.529 57.951 56.400 0.037 0.000 0.800 408 E CB -0.898 28.820 29.700 0.030 0.000 0.746 408 E HN 0.609 nan 8.360 nan 0.000 0.452 409 A N 0.411 123.297 122.820 0.111 0.000 1.902 409 A HA 0.002 4.320 4.320 -0.003 0.000 0.217 409 A C 2.511 180.215 177.584 0.200 0.000 1.181 409 A CA 1.548 53.689 52.037 0.174 0.000 0.623 409 A CB -0.392 18.747 19.000 0.231 0.000 0.818 409 A HN 0.526 nan 8.150 nan 0.000 0.443 410 I N -0.097 120.548 120.570 0.124 0.000 2.202 410 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 410 I C 2.118 178.145 176.117 -0.150 0.000 1.091 410 I CA 1.176 62.437 61.300 -0.065 0.000 1.368 410 I CB -0.484 37.434 38.000 -0.137 0.000 1.058 410 I HN 0.297 nan 8.210 nan 0.000 0.410 411 N N 1.184 119.844 118.700 -0.067 0.000 2.166 411 N HA -0.153 4.585 4.740 -0.003 0.000 0.186 411 N C 1.446 176.930 175.510 -0.042 0.000 1.019 411 N CA 1.239 54.250 53.050 -0.065 0.000 0.856 411 N CB -0.548 37.923 38.487 -0.027 0.000 0.993 411 N HN 0.357 nan 8.380 nan 0.000 0.426 412 N N 0.130 118.834 118.700 0.007 0.000 2.494 412 N HA 0.019 4.757 4.740 -0.003 0.000 0.182 412 N C 0.878 176.419 175.510 0.052 0.000 1.076 412 N CA 0.817 53.887 53.050 0.034 0.000 0.908 412 N CB -0.107 38.416 38.487 0.061 0.000 0.967 412 N HN 0.323 nan 8.380 nan 0.000 0.449 413 G N 1.009 109.839 108.800 0.050 0.000 2.198 413 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.257 413 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.257 413 G C -0.516 174.633 174.900 0.415 0.000 1.042 413 G CA 0.106 45.289 45.100 0.138 0.000 0.791 413 G HN 0.363 nan 8.290 nan 0.000 0.502 414 D N -0.509 120.128 120.400 0.395 0.000 2.441 414 D HA 0.345 4.983 4.640 -0.003 0.000 0.221 414 D C 1.033 177.506 176.300 0.289 0.000 1.156 414 D CA -0.740 53.438 54.000 0.296 0.000 0.896 414 D CB 0.043 40.952 40.800 0.181 0.000 1.028 414 D HN 0.054 nan 8.370 nan 0.000 0.509 415 F N 3.470 123.395 119.950 -0.041 0.000 2.367 415 F HA -0.020 4.506 4.527 -0.003 0.000 0.298 415 F C 1.932 177.651 175.800 -0.135 0.000 1.094 415 F CA 0.796 58.533 58.000 -0.439 0.000 1.409 415 F CB 0.382 39.089 39.000 -0.489 0.000 1.064 415 F HN 0.368 nan 8.300 nan 0.000 0.528 416 E N 0.351 120.540 120.200 -0.018 0.000 2.047 416 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 416 E C 2.372 178.920 176.600 -0.088 0.000 0.987 416 E CA 1.130 57.491 56.400 -0.065 0.000 0.799 416 E CB -0.366 29.349 29.700 0.026 0.000 0.752 416 E HN 0.412 nan 8.360 nan 0.000 0.449 417 A N 0.450 123.266 122.820 -0.006 0.000 1.902 417 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 417 A C 2.110 179.705 177.584 0.018 0.000 1.181 417 A CA 1.490 53.542 52.037 0.025 0.000 0.623 417 A CB -0.885 18.163 19.000 0.081 0.000 0.818 417 A HN 0.390 nan 8.150 nan 0.000 0.443 418 Y N 1.569 121.776 120.300 -0.155 0.000 2.097 418 Y HA -0.216 4.333 4.550 -0.003 0.000 0.282 418 Y C 2.661 178.386 175.900 -0.291 0.000 1.152 418 Y CA 2.380 60.361 58.100 -0.197 0.000 1.136 418 Y CB -0.828 37.441 38.460 -0.319 0.000 0.975 418 Y HN 0.334 nan 8.280 nan 0.000 0.498 419 T N 0.222 114.469 114.554 -0.511 0.000 2.915 419 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 419 T C 1.776 176.301 174.700 -0.292 0.000 1.071 419 T CA 1.520 63.306 62.100 -0.523 0.000 1.132 419 T CB -0.155 68.369 68.868 -0.574 0.000 0.878 419 T HN 0.289 nan 8.240 nan 0.000 0.479 420 K N 0.478 120.762 120.400 -0.194 0.000 2.155 420 K HA 0.151 4.470 4.320 -0.003 0.000 0.203 420 K C 1.922 178.488 176.600 -0.057 0.000 1.052 420 K CA 0.856 57.085 56.287 -0.096 0.000 0.948 420 K CB -0.060 32.411 32.500 -0.049 0.000 0.728 420 K HN 0.360 nan 8.250 nan 0.000 0.448 421 I N 0.198 120.727 120.570 -0.069 0.000 3.427 421 I HA -0.066 4.102 4.170 -0.003 0.000 0.288 421 I C 0.443 176.546 176.117 -0.023 0.000 1.249 421 I CA -0.063 61.260 61.300 0.038 0.000 1.421 421 I CB 0.438 38.504 38.000 0.110 0.000 1.086 421 I HN 0.056 nan 8.210 nan 0.000 0.448 422 C N 1.444 120.606 119.300 -0.229 0.000 2.341 422 C HA 0.232 4.690 4.460 -0.003 0.000 0.338 422 C C 0.585 175.476 174.990 -0.165 0.000 1.257 422 C CA -1.061 57.788 59.018 -0.281 0.000 1.883 422 C CB 0.972 28.386 27.740 -0.542 0.000 2.334 422 C HN 0.317 nan 8.230 nan 0.000 0.524 423 D N 2.878 123.219 120.400 -0.099 0.000 2.455 423 D HA 0.043 4.681 4.640 -0.003 0.000 0.241 423 D C -1.406 174.856 176.300 -0.062 0.000 1.138 423 D CA -0.726 53.247 54.000 -0.044 0.000 0.877 423 D CB 1.310 42.113 40.800 0.004 0.000 1.187 423 D HN 0.274 nan 8.370 nan 0.000 0.451 424 P HA -0.049 nan 4.420 nan 0.000 0.218 424 P C 0.937 178.229 177.300 -0.013 0.000 1.146 424 P CA 0.864 63.945 63.100 -0.031 0.000 0.813 424 P CB 0.151 31.840 31.700 -0.018 0.000 0.778 425 G N -0.914 107.880 108.800 -0.010 0.000 3.314 425 G HA2 0.096 4.054 3.960 -0.003 0.000 0.238 425 G HA3 0.096 4.054 3.960 -0.003 0.000 0.238 425 G C 0.158 175.053 174.900 -0.009 0.000 1.184 425 G CA -0.283 44.812 45.100 -0.007 0.000 0.806 425 G HN 0.206 nan 8.290 nan 0.000 0.536 426 L N 3.087 124.303 121.223 -0.012 0.000 2.601 426 L HA 0.271 4.610 4.340 -0.003 0.000 0.277 426 L C 0.756 177.631 176.870 0.008 0.000 1.219 426 L CA 0.273 55.111 54.840 -0.004 0.000 0.915 426 L CB 0.176 42.223 42.059 -0.020 0.000 1.160 426 L HN 0.124 nan 8.230 nan 0.000 0.494 427 T N 1.753 116.329 114.554 0.037 0.000 2.925 427 T HA 0.681 5.030 4.350 -0.003 0.000 0.285 427 T C -0.170 174.531 174.700 0.002 0.000 1.021 427 T CA -0.625 61.480 62.100 0.009 0.000 1.042 427 T CB 1.554 70.424 68.868 0.003 0.000 1.037 427 T HN 0.732 nan 8.240 nan 0.000 0.481 428 S N 1.192 116.819 115.700 -0.122 0.000 2.619 428 S HA 0.607 5.075 4.470 -0.003 0.000 0.280 428 S C -1.534 172.910 174.600 -0.260 0.000 1.150 428 S CA -0.899 57.226 58.200 -0.125 0.000 0.978 428 S CB 0.481 63.750 63.200 0.115 0.000 1.041 428 S HN 0.635 nan 8.310 nan 0.000 0.485 429 F N 3.806 123.573 119.950 -0.303 0.000 2.404 429 F HA 0.545 5.070 4.527 -0.003 0.000 0.354 429 F C 0.692 176.274 175.800 -0.364 0.000 1.122 429 F CA -0.378 57.374 58.000 -0.412 0.000 1.080 429 F CB 1.213 39.692 39.000 -0.869 0.000 1.131 429 F HN 0.725 nan 8.300 nan 0.000 0.471 430 E N 3.846 124.060 120.200 0.023 0.000 2.401 430 E HA 0.308 4.657 4.350 -0.003 0.000 0.280 430 E C -2.819 173.821 176.600 0.067 0.000 1.039 430 E CA -1.977 54.437 56.400 0.023 0.000 0.814 430 E CB 1.845 31.624 29.700 0.131 0.000 1.275 430 E HN 0.119 nan 8.360 nan 0.000 0.448 431 P HA -0.174 nan 4.420 nan 0.000 0.216 431 P C 0.779 178.138 177.300 0.099 0.000 1.150 431 P CA 1.094 64.226 63.100 0.054 0.000 0.837 431 P CB 0.209 31.930 31.700 0.035 0.000 0.786 432 E N -0.782 119.514 120.200 0.160 0.000 2.347 432 E HA -0.014 4.334 4.350 -0.003 0.000 0.196 432 E C 1.727 178.561 176.600 0.390 0.000 1.008 432 E CA 0.805 57.369 56.400 0.273 0.000 0.852 432 E CB -0.481 29.396 29.700 0.295 0.000 0.783 432 E HN 0.208 nan 8.360 nan 0.000 0.505 433 A N 0.352 123.308 122.820 0.225 0.000 2.251 433 A HA 0.139 4.457 4.320 -0.003 0.000 0.209 433 A C 1.073 178.653 177.584 -0.006 0.000 1.187 433 A CA -0.161 51.850 52.037 -0.043 0.000 0.823 433 A CB -0.312 18.524 19.000 -0.273 0.000 0.846 433 A HN 0.293 nan 8.150 nan 0.000 0.486 434 L N -2.137 119.116 121.223 0.050 0.000 3.634 434 L HA -0.304 4.034 4.340 -0.003 0.000 0.423 434 L C 1.215 178.086 176.870 0.003 0.000 1.253 434 L CA 0.346 55.204 54.840 0.029 0.000 0.885 434 L CB -2.227 39.856 42.059 0.039 0.000 1.789 434 L HN 0.924 nan 8.230 nan 0.000 0.904 435 G N -1.779 107.018 108.800 -0.005 0.000 2.176 435 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.253 435 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.253 435 G C 0.250 175.173 174.900 0.038 0.000 0.979 435 G CA 0.358 45.439 45.100 -0.032 0.000 0.641 435 G HN 0.500 nan 8.290 nan 0.000 0.530 436 N N -0.222 118.514 118.700 0.060 0.000 2.466 436 N HA 0.569 5.307 4.740 -0.003 0.000 0.294 436 N C -0.492 175.082 175.510 0.106 0.000 1.129 436 N CA -0.563 52.532 53.050 0.075 0.000 0.931 436 N CB 2.057 40.517 38.487 -0.045 0.000 1.193 436 N HN 0.208 nan 8.380 nan 0.000 0.500 437 L N 1.867 123.090 121.223 0.000 0.000 2.276 437 L HA 0.327 4.665 4.340 -0.003 0.000 0.286 437 L C -0.408 176.303 176.870 -0.266 0.000 1.061 437 L CA -0.498 54.139 54.840 -0.340 0.000 0.807 437 L CB 0.802 42.546 42.059 -0.525 0.000 1.177 437 L HN 0.348 nan 8.230 nan 0.000 0.429 438 V N 1.908 121.639 119.914 -0.304 0.000 2.815 438 V HA 0.585 4.703 4.120 -0.003 0.000 0.314 438 V C -0.355 175.631 176.094 -0.180 0.000 1.064 438 V CA -0.868 61.257 62.300 -0.291 0.000 0.952 438 V CB 1.710 33.195 31.823 -0.564 0.000 1.020 438 V HN 0.828 nan 8.190 nan 0.000 0.439 439 E N 2.202 122.339 120.200 -0.104 0.000 2.029 439 E HA 0.262 4.611 4.350 -0.003 0.000 0.276 439 E C 1.152 177.747 176.600 -0.007 0.000 1.163 439 E CA 0.118 56.493 56.400 -0.042 0.000 0.909 439 E CB 0.882 30.576 29.700 -0.011 0.000 1.046 439 E HN 0.970 nan 8.360 nan 0.000 0.406 440 G N 4.145 112.924 108.800 -0.034 0.000 2.485 440 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.221 440 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.221 440 G C 1.171 176.107 174.900 0.060 0.000 1.115 440 G CA 0.458 45.489 45.100 -0.115 0.000 0.751 440 G HN 0.389 nan 8.290 nan 0.000 0.567 441 M N 0.291 119.985 119.600 0.157 0.000 2.200 441 M HA 0.065 4.543 4.480 -0.003 0.000 0.265 441 M C 1.935 178.430 176.300 0.325 0.000 1.066 441 M CA 1.006 56.470 55.300 0.273 0.000 1.127 441 M CB -0.819 31.870 32.600 0.149 0.000 1.379 441 M HN 0.216 nan 8.290 nan 0.000 0.420 442 D N -0.396 120.139 120.400 0.224 0.000 2.137 442 D HA -0.113 4.525 4.640 -0.003 0.000 0.202 442 D C 1.874 178.322 176.300 0.247 0.000 0.970 442 D CA 0.816 54.941 54.000 0.207 0.000 0.837 442 D CB 0.007 40.897 40.800 0.150 0.000 0.981 442 D HN 0.233 nan 8.370 nan 0.000 0.475 443 F N -0.101 119.899 119.950 0.082 0.000 2.234 443 F HA -0.047 4.479 4.527 -0.003 0.000 0.299 443 F C 1.938 177.921 175.800 0.305 0.000 1.087 443 F CA 1.438 59.497 58.000 0.098 0.000 1.340 443 F CB 0.016 39.019 39.000 0.005 0.000 1.031 443 F HN 0.135 nan 8.300 nan 0.000 0.500 444 H N -0.833 118.503 119.070 0.443 0.000 2.535 444 H HA 0.016 4.570 4.556 -0.003 0.000 0.273 444 H C 2.326 177.920 175.328 0.442 0.000 0.983 444 H CA 0.547 56.907 56.048 0.521 0.000 1.238 444 H CB 0.032 30.166 29.762 0.621 0.000 1.412 444 H HN 0.228 nan 8.280 nan 0.000 0.562 445 K N 1.182 121.793 120.400 0.351 0.000 2.113 445 K HA -0.218 4.101 4.320 -0.003 0.000 0.208 445 K C 1.683 178.273 176.600 -0.017 0.000 1.047 445 K CA 1.760 58.032 56.287 -0.024 0.000 0.928 445 K CB -1.378 31.053 32.500 -0.115 0.000 0.716 445 K HN 0.328 nan 8.250 nan 0.000 0.446 446 F N 0.194 120.016 119.950 -0.213 0.000 2.171 446 F HA -0.085 4.440 4.527 -0.003 0.000 0.300 446 F C 2.069 177.624 175.800 -0.410 0.000 1.090 446 F CA 1.512 59.271 58.000 -0.402 0.000 1.293 446 F CB -0.052 38.545 39.000 -0.671 0.000 1.013 446 F HN 0.354 nan 8.300 nan 0.000 0.486 447 Y N -2.030 118.289 120.300 0.032 0.000 2.395 447 Y HA -0.100 4.448 4.550 -0.003 0.000 0.293 447 Y C 2.005 177.749 175.900 -0.258 0.000 1.123 447 Y CA 0.806 58.830 58.100 -0.128 0.000 1.227 447 Y CB -0.614 37.766 38.460 -0.132 0.000 1.012 447 Y HN 0.004 nan 8.280 nan 0.000 0.552 448 F N 0.424 120.322 119.950 -0.086 0.000 2.149 448 F HA -0.103 4.422 4.527 -0.002 0.000 0.294 448 F C 2.121 177.796 175.800 -0.208 0.000 1.095 448 F CA 1.337 59.255 58.000 -0.135 0.000 1.276 448 F CB -0.440 38.462 39.000 -0.162 0.000 1.023 448 F HN -0.035 nan 8.300 nan 0.000 0.480 449 E N -0.197 119.929 120.200 -0.122 0.000 2.153 449 E HA -0.168 4.181 4.350 -0.003 0.000 0.194 449 E C 0.917 177.356 176.600 -0.268 0.000 0.988 449 E CA 1.246 57.516 56.400 -0.217 0.000 0.811 449 E CB -0.101 29.422 29.700 -0.293 0.000 0.746 449 E HN 0.349 nan 8.360 nan 0.000 0.466 450 N N -0.805 117.668 118.700 -0.377 0.000 2.197 450 N HA 0.138 4.876 4.740 -0.003 0.000 0.228 450 N C 0.410 175.773 175.510 -0.244 0.000 1.212 450 N CA 0.174 52.987 53.050 -0.394 0.000 0.883 450 N CB 1.586 39.624 38.487 -0.749 0.000 1.107 450 N HN 0.069 nan 8.380 nan 0.000 0.519 451 L N -0.970 120.145 121.223 -0.180 0.000 2.208 451 L HA 0.300 4.638 4.340 -0.003 0.000 0.133 451 L C 1.103 177.897 176.870 -0.127 0.000 1.385 451 L CA 0.302 55.069 54.840 -0.122 0.000 1.030 451 L CB -0.441 41.577 42.059 -0.067 0.000 2.075 451 L HN -0.171 nan 8.230 nan 0.000 0.482 452 L N 0.694 121.804 121.223 -0.189 0.000 2.046 452 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 452 L C 2.489 179.284 176.870 -0.126 0.000 1.077 452 L CA 1.768 56.473 54.840 -0.225 0.000 0.747 452 L CB -0.596 41.176 42.059 -0.478 0.000 0.896 452 L HN 0.586 nan 8.230 nan 0.000 0.432 453 S N -0.394 115.260 115.700 -0.076 0.000 2.453 453 S HA -0.123 4.345 4.470 -0.003 0.000 0.231 453 S C 2.219 176.804 174.600 -0.024 0.000 1.005 453 S CA 0.984 59.180 58.200 -0.006 0.000 0.949 453 S CB -0.360 62.866 63.200 0.043 0.000 0.774 453 S HN 0.382 nan 8.310 nan 0.000 0.510 454 K N 1.979 122.349 120.400 -0.050 0.000 2.217 454 K HA 0.081 4.399 4.320 -0.003 0.000 0.202 454 K C 0.779 177.359 176.600 -0.032 0.000 1.051 454 K CA 1.077 57.337 56.287 -0.045 0.000 0.952 454 K CB -1.246 31.216 32.500 -0.063 0.000 0.736 454 K HN 0.908 nan 8.250 nan 0.000 0.453 455 N N -1.437 117.242 118.700 -0.035 0.000 2.434 455 N HA 0.410 5.148 4.740 -0.003 0.000 0.272 455 N C 0.384 175.888 175.510 -0.010 0.000 1.040 455 N CA 0.367 53.403 53.050 -0.024 0.000 0.956 455 N CB 1.655 40.123 38.487 -0.032 0.000 1.108 455 N HN 0.136 nan 8.380 nan 0.000 0.481 456 S N 2.467 118.166 115.700 -0.002 0.000 2.575 456 S HA 0.134 4.602 4.470 -0.003 0.000 0.237 456 S C 0.422 175.029 174.600 0.012 0.000 0.975 456 S CA -0.499 57.704 58.200 0.006 0.000 0.960 456 S CB -0.134 63.069 63.200 0.005 0.000 0.822 456 S HN 0.605 nan 8.310 nan 0.000 0.472 457 K N 2.807 123.216 120.400 0.015 0.000 2.276 457 K HA 0.360 4.678 4.320 -0.003 0.000 0.283 457 K C -2.713 173.911 176.600 0.041 0.000 1.044 457 K CA -1.662 54.643 56.287 0.030 0.000 0.944 457 K CB 0.748 33.272 32.500 0.040 0.000 1.012 457 K HN 0.110 nan 8.250 nan 0.000 0.472 458 P HA 0.110 nan 4.420 nan 0.000 0.271 458 P C -0.687 176.665 177.300 0.087 0.000 1.218 458 P CA -0.172 62.961 63.100 0.056 0.000 0.780 458 P CB 0.398 32.125 31.700 0.044 0.000 0.901 459 I N -1.172 119.456 120.570 0.096 0.000 2.649 459 I HA 0.483 4.651 4.170 -0.003 0.000 0.289 459 I C -1.617 174.592 176.117 0.152 0.000 1.222 459 I CA -0.911 60.465 61.300 0.128 0.000 1.046 459 I CB 2.328 40.387 38.000 0.097 0.000 1.272 459 I HN 0.234 nan 8.210 nan 0.000 0.425 460 H N 4.031 123.134 119.070 0.055 0.000 2.551 460 H HA 0.562 5.118 4.556 -0.001 0.000 0.321 460 H C -0.975 174.384 175.328 0.051 0.000 1.028 460 H CA 0.154 56.226 56.048 0.041 0.000 1.215 460 H CB 1.661 31.441 29.762 0.029 0.000 1.414 460 H HN 0.735 nan 8.280 nan 0.000 0.480 461 T N 4.642 119.018 114.554 -0.297 0.000 2.837 461 T HA 0.332 4.680 4.350 -0.003 0.000 0.285 461 T C -0.404 174.091 174.700 -0.341 0.000 0.984 461 T CA -0.367 61.608 62.100 -0.207 0.000 1.049 461 T CB 0.678 69.486 68.868 -0.100 0.000 0.947 461 T HN 0.634 nan 8.240 nan 0.000 0.472 462 T N 3.903 118.373 114.554 -0.140 0.000 2.824 462 T HA 0.532 4.880 4.350 -0.003 0.000 0.282 462 T C -0.169 174.532 174.700 0.001 0.000 0.993 462 T CA -0.488 61.563 62.100 -0.081 0.000 0.967 462 T CB 0.705 69.573 68.868 0.001 0.000 0.960 462 T HN 0.417 nan 8.240 nan 0.000 0.441 463 I N 4.070 124.636 120.570 -0.008 0.000 2.312 463 I HA 0.379 4.547 4.170 -0.003 0.000 0.290 463 I C -0.505 175.645 176.117 0.054 0.000 1.008 463 I CA -0.619 60.704 61.300 0.037 0.000 1.226 463 I CB 0.955 38.905 38.000 -0.083 0.000 1.371 463 I HN 0.332 nan 8.210 nan 0.000 0.468 464 L N 6.498 127.784 121.223 0.106 0.000 2.307 464 L HA 0.407 4.746 4.340 -0.003 0.000 0.284 464 L C 0.257 177.188 176.870 0.100 0.000 1.023 464 L CA -0.611 54.278 54.840 0.082 0.000 0.810 464 L CB 1.234 43.337 42.059 0.073 0.000 1.231 464 L HN 0.680 nan 8.230 nan 0.000 0.423 465 N N 1.342 120.085 118.700 0.071 0.000 2.714 465 N HA -0.142 4.596 4.740 -0.003 0.000 0.253 465 N C -2.449 173.128 175.510 0.111 0.000 1.024 465 N CA -0.301 52.794 53.050 0.075 0.000 0.726 465 N CB -1.076 37.453 38.487 0.070 0.000 0.908 465 N HN 0.431 nan 8.380 nan 0.000 0.542 466 P HA -0.008 nan 4.420 nan 0.000 0.272 466 P C -0.809 176.559 177.300 0.114 0.000 1.223 466 P CA 0.678 63.858 63.100 0.134 0.000 0.784 466 P CB 0.726 32.452 31.700 0.044 0.000 0.923 467 H N 0.871 119.964 119.070 0.039 0.000 2.782 467 H HA 0.395 4.949 4.556 -0.003 0.000 0.347 467 H C -1.585 173.702 175.328 -0.068 0.000 1.038 467 H CA -0.613 55.406 56.048 -0.047 0.000 1.255 467 H CB 1.707 31.427 29.762 -0.069 0.000 1.623 467 H HN 0.027 nan 8.280 nan 0.000 0.525 468 V N 6.203 125.995 119.914 -0.204 0.000 2.459 468 V HA 0.212 4.331 4.120 -0.003 0.000 0.295 468 V C -0.108 175.905 176.094 -0.135 0.000 1.029 468 V CA -0.741 61.512 62.300 -0.079 0.000 0.874 468 V CB 1.525 33.279 31.823 -0.114 0.000 0.985 468 V HN 0.726 nan 8.190 nan 0.000 0.438 469 H N 3.454 122.621 119.070 0.162 0.000 2.556 469 H HA 0.388 4.943 4.556 -0.003 0.000 0.310 469 H C -0.581 174.809 175.328 0.104 0.000 1.057 469 H CA -0.368 55.769 56.048 0.148 0.000 1.264 469 H CB 1.927 31.789 29.762 0.167 0.000 1.404 469 H HN 0.371 nan 8.280 nan 0.000 0.462 470 V N 6.414 126.434 119.914 0.177 0.000 2.408 470 V HA 0.094 4.212 4.120 -0.003 0.000 0.267 470 V C 1.079 177.277 176.094 0.173 0.000 1.047 470 V CA -0.119 62.272 62.300 0.151 0.000 0.937 470 V CB 0.485 32.368 31.823 0.100 0.000 0.999 470 V HN 0.639 nan 8.190 nan 0.000 0.472 471 I N 5.116 125.801 120.570 0.191 0.000 3.207 471 I HA 0.569 4.737 4.170 -0.003 0.000 0.343 471 I C 0.921 177.131 176.117 0.154 0.000 1.378 471 I CA -0.023 61.374 61.300 0.160 0.000 1.004 471 I CB 0.057 38.151 38.000 0.156 0.000 1.836 471 I HN 0.886 nan 8.210 nan 0.000 0.513 472 G N 1.252 110.138 108.800 0.143 0.000 2.661 472 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.685 472 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.685 472 G C 0.483 175.476 174.900 0.156 0.000 1.298 472 G CA -0.135 45.041 45.100 0.126 0.000 0.855 472 G HN 0.372 nan 8.290 nan 0.000 0.560 473 E N -0.689 119.579 120.200 0.114 0.000 2.130 473 E HA -0.092 4.257 4.350 -0.003 0.000 0.196 473 E C 1.850 178.513 176.600 0.104 0.000 0.998 473 E CA 2.710 59.169 56.400 0.099 0.000 0.806 473 E CB -0.550 29.176 29.700 0.044 0.000 0.738 473 E HN 1.291 nan 8.360 nan 0.000 0.459 474 D N -2.496 117.967 120.400 0.105 0.000 2.469 474 D HA 0.531 5.170 4.640 -0.003 0.000 0.215 474 D C 0.235 176.684 176.300 0.249 0.000 1.154 474 D CA 0.412 54.413 54.000 0.002 0.000 0.832 474 D CB 0.698 41.475 40.800 -0.038 0.000 1.008 474 D HN 0.526 nan 8.370 nan 0.000 0.506 475 A N -0.067 123.004 122.820 0.419 0.000 2.414 475 A HA 0.898 5.216 4.320 -0.003 0.000 0.306 475 A C -0.887 176.990 177.584 0.488 0.000 1.054 475 A CA -0.329 52.008 52.037 0.499 0.000 0.724 475 A CB 1.846 21.028 19.000 0.303 0.000 1.267 475 A HN 0.433 nan 8.150 nan 0.000 0.418 476 A N -0.192 122.913 122.820 0.474 0.000 2.568 476 A HA 0.845 5.163 4.320 -0.003 0.000 0.291 476 A C -1.025 176.769 177.584 0.351 0.000 1.159 476 A CA -0.011 52.201 52.037 0.292 0.000 0.679 476 A CB 0.958 19.970 19.000 0.019 0.000 1.285 476 A HN 2.509 nan 8.150 nan 0.000 0.428 477 C N 0.672 120.164 119.300 0.320 0.000 2.871 477 C HA 0.731 5.189 4.460 -0.003 0.000 0.378 477 C C -1.528 173.678 174.990 0.360 0.000 1.052 477 C CA -0.364 58.875 59.018 0.368 0.000 1.250 477 C CB -0.282 27.648 27.740 0.316 0.000 1.689 477 C HN 1.030 nan 8.230 nan 0.000 0.506 478 I N 5.575 126.387 120.570 0.403 0.000 2.465 478 I HA 0.761 4.930 4.170 -0.003 0.000 0.291 478 I C -0.052 176.299 176.117 0.391 0.000 1.014 478 I CA -0.114 61.407 61.300 0.369 0.000 1.093 478 I CB 1.742 39.959 38.000 0.362 0.000 1.267 478 I HN 0.992 nan 8.210 nan 0.000 0.431 479 A N 7.222 130.243 122.820 0.334 0.000 2.343 479 A HA 0.798 5.116 4.320 -0.003 0.000 0.316 479 A C -1.554 176.204 177.584 0.290 0.000 1.104 479 A CA -0.332 51.840 52.037 0.225 0.000 0.768 479 A CB 0.891 19.976 19.000 0.143 0.000 1.213 479 A HN 0.766 nan 8.150 nan 0.000 0.456 480 Y N -0.364 119.995 120.300 0.099 0.000 2.609 480 Y HA 0.754 5.302 4.550 -0.003 0.000 0.336 480 Y C -1.212 174.726 175.900 0.065 0.000 1.129 480 Y CA -1.441 56.706 58.100 0.078 0.000 1.040 480 Y CB 0.916 39.424 38.460 0.079 0.000 1.310 480 Y HN 0.483 nan 8.280 nan 0.000 0.460 481 I N 2.857 123.535 120.570 0.181 0.000 2.385 481 I HA 0.476 4.644 4.170 -0.003 0.000 0.294 481 I C -0.287 175.960 176.117 0.217 0.000 0.988 481 I CA -0.741 60.619 61.300 0.101 0.000 1.265 481 I CB 1.681 39.727 38.000 0.075 0.000 1.388 481 I HN 0.657 nan 8.210 nan 0.000 0.480 482 R N 6.978 127.573 120.500 0.158 0.000 2.360 482 R HA 0.574 4.913 4.340 -0.003 0.000 0.318 482 R C -1.629 174.737 176.300 0.109 0.000 0.950 482 R CA -0.545 55.668 56.100 0.189 0.000 0.837 482 R CB 0.924 31.364 30.300 0.234 0.000 1.165 482 R HN 0.623 nan 8.270 nan 0.000 0.458 483 L N 3.926 125.205 121.223 0.092 0.000 2.295 483 L HA 0.450 4.789 4.340 -0.003 0.000 0.285 483 L C -0.426 176.492 176.870 0.080 0.000 1.035 483 L CA -0.571 54.318 54.840 0.081 0.000 0.806 483 L CB 2.153 44.255 42.059 0.071 0.000 1.214 483 L HN 0.692 nan 8.230 nan 0.000 0.426 484 T N 2.570 117.192 114.554 0.112 0.000 2.815 484 T HA 0.339 4.688 4.350 -0.003 0.000 0.289 484 T C -0.433 174.399 174.700 0.220 0.000 1.000 484 T CA -0.657 61.529 62.100 0.143 0.000 0.958 484 T CB 1.395 70.343 68.868 0.133 0.000 0.944 484 T HN 0.464 nan 8.240 nan 0.000 0.442 485 Q N 2.605 122.512 119.800 0.178 0.000 2.243 485 Q HA 0.628 4.967 4.340 -0.003 0.000 0.252 485 Q C -0.855 175.261 176.000 0.193 0.000 0.909 485 Q CA -0.751 55.126 55.803 0.123 0.000 0.922 485 Q CB 1.257 30.059 28.738 0.108 0.000 1.215 485 Q HN 0.832 nan 8.270 nan 0.000 0.427 486 Y N -1.066 119.254 120.300 0.033 0.000 2.725 486 Y HA 0.669 5.218 4.550 -0.002 0.000 0.333 486 Y C -1.637 174.272 175.900 0.016 0.000 1.242 486 Y CA -1.397 56.717 58.100 0.022 0.000 1.059 486 Y CB 1.063 39.530 38.460 0.012 0.000 1.306 486 Y HN 0.413 nan 8.280 nan 0.000 0.454 487 I N 2.863 123.535 120.570 0.170 0.000 2.433 487 I HA 0.300 4.469 4.170 -0.003 0.000 0.292 487 I C -0.963 175.272 176.117 0.197 0.000 1.001 487 I CA -0.833 60.504 61.300 0.061 0.000 1.119 487 I CB 1.706 39.739 38.000 0.054 0.000 1.289 487 I HN 0.763 nan 8.210 nan 0.000 0.438 488 D N 4.271 124.732 120.400 0.101 0.000 2.437 488 D HA 0.203 4.842 4.640 -0.003 0.000 0.259 488 D C 1.144 177.500 176.300 0.093 0.000 1.118 488 D CA -0.583 53.517 54.000 0.167 0.000 1.017 488 D CB 1.171 42.048 40.800 0.128 0.000 1.120 488 D HN 0.583 nan 8.370 nan 0.000 0.541 489 G N -1.162 107.688 108.800 0.084 0.000 2.422 489 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.218 489 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.218 489 G C 1.322 176.243 174.900 0.036 0.000 1.146 489 G CA 0.865 45.996 45.100 0.052 0.000 0.769 489 G HN 0.456 nan 8.290 nan 0.000 0.547 490 Q N -0.172 119.649 119.800 0.033 0.000 2.541 490 Q HA 0.317 4.655 4.340 -0.003 0.000 0.215 490 Q C 2.237 178.245 176.000 0.013 0.000 0.977 490 Q CA 1.175 56.990 55.803 0.020 0.000 0.934 490 Q CB -0.503 28.245 28.738 0.017 0.000 0.988 490 Q HN 1.243 nan 8.270 nan 0.000 0.521 491 G N 1.297 110.107 108.800 0.016 0.000 2.349 491 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.213 491 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.213 491 G C 0.442 175.339 174.900 -0.004 0.000 1.044 491 G CA -0.242 44.862 45.100 0.008 0.000 0.633 491 G HN 0.594 nan 8.290 nan 0.000 0.506 492 R N 1.556 122.047 120.500 -0.014 0.000 2.641 492 R HA 0.522 4.860 4.340 -0.003 0.000 0.269 492 R C -2.762 173.488 176.300 -0.083 0.000 1.074 492 R CA -1.029 55.047 56.100 -0.040 0.000 1.133 492 R CB 0.456 30.733 30.300 -0.038 0.000 1.029 492 R HN 0.276 nan 8.270 nan 0.000 0.488 493 P HA 0.370 nan 4.420 nan 0.000 0.292 493 P C -1.042 176.097 177.300 -0.269 0.000 1.283 493 P CA -0.642 62.344 63.100 -0.190 0.000 0.835 493 P CB 1.460 33.088 31.700 -0.121 0.000 1.017 494 R N 0.448 120.639 120.500 -0.515 0.000 2.855 494 R HA 0.718 5.056 4.340 -0.003 0.000 0.266 494 R C -0.627 175.382 176.300 -0.486 0.000 1.034 494 R CA -0.665 55.136 56.100 -0.499 0.000 0.944 494 R CB 2.024 31.994 30.300 -0.549 0.000 1.219 494 R HN 0.351 nan 8.270 nan 0.000 0.474 495 T N 0.485 114.930 114.554 -0.182 0.000 2.887 495 T HA 0.427 4.775 4.350 -0.003 0.000 0.288 495 T C -0.800 173.983 174.700 0.138 0.000 1.021 495 T CA -0.741 61.360 62.100 0.001 0.000 1.000 495 T CB 1.703 70.579 68.868 0.013 0.000 1.034 495 T HN 0.591 nan 8.240 nan 0.000 0.467 496 S N 2.172 117.999 115.700 0.213 0.000 2.536 496 S HA 0.617 5.085 4.470 -0.003 0.000 0.287 496 S C -1.146 173.517 174.600 0.105 0.000 1.101 496 S CA -0.817 57.484 58.200 0.169 0.000 0.950 496 S CB 2.046 65.361 63.200 0.191 0.000 1.056 496 S HN 0.755 nan 8.310 nan 0.000 0.481 497 Q N 1.746 121.589 119.800 0.071 0.000 2.309 497 Q HA 0.681 5.019 4.340 -0.003 0.000 0.264 497 Q C -0.991 175.030 176.000 0.035 0.000 1.008 497 Q CA -0.587 55.247 55.803 0.052 0.000 0.853 497 Q CB 1.673 30.434 28.738 0.039 0.000 1.314 497 Q HN 0.960 nan 8.270 nan 0.000 0.448 498 S N 2.251 117.968 115.700 0.028 0.000 2.564 498 S HA 0.584 5.053 4.470 -0.003 0.000 0.274 498 S C -1.417 173.160 174.600 -0.038 0.000 1.124 498 S CA -0.920 57.280 58.200 -0.001 0.000 0.869 498 S CB 1.840 65.046 63.200 0.010 0.000 1.105 498 S HN 0.627 nan 8.310 nan 0.000 0.472 499 E N 1.136 121.288 120.200 -0.080 0.000 2.151 499 E HA 0.549 4.897 4.350 -0.003 0.000 0.275 499 E C -0.945 175.524 176.600 -0.218 0.000 0.936 499 E CA -0.494 55.824 56.400 -0.138 0.000 0.777 499 E CB 1.510 31.145 29.700 -0.109 0.000 1.108 499 E HN 0.632 nan 8.360 nan 0.000 0.401 500 E N 1.657 121.627 120.200 -0.383 0.000 2.256 500 E HA 0.434 4.782 4.350 -0.003 0.000 0.268 500 E C -0.964 175.413 176.600 -0.373 0.000 0.877 500 E CA -0.809 55.326 56.400 -0.441 0.000 0.757 500 E CB 2.256 31.571 29.700 -0.642 0.000 1.183 500 E HN 0.291 nan 8.360 nan 0.000 0.418 501 T N 2.996 117.477 114.554 -0.123 0.000 2.792 501 T HA 0.444 4.793 4.350 -0.003 0.000 0.280 501 T C -0.370 174.441 174.700 0.184 0.000 0.990 501 T CA -0.797 61.334 62.100 0.052 0.000 0.960 501 T CB 0.902 69.807 68.868 0.061 0.000 0.939 501 T HN 0.164 nan 8.240 nan 0.000 0.439 502 R N 2.188 122.848 120.500 0.268 0.000 2.561 502 R HA 0.626 4.964 4.340 -0.003 0.000 0.297 502 R C -1.247 175.093 176.300 0.067 0.000 0.969 502 R CA -0.748 55.442 56.100 0.150 0.000 0.879 502 R CB 2.225 32.638 30.300 0.189 0.000 1.178 502 R HN 0.365 nan 8.270 nan 0.000 0.445 503 V N 2.882 122.759 119.914 -0.061 0.000 2.435 503 V HA 0.425 4.543 4.120 -0.003 0.000 0.290 503 V C -0.767 175.247 176.094 -0.134 0.000 1.030 503 V CA -0.689 61.638 62.300 0.045 0.000 0.881 503 V CB 1.294 33.206 31.823 0.149 0.000 0.983 503 V HN 0.643 nan 8.190 nan 0.000 0.445 504 W N 2.810 124.254 121.300 0.240 0.000 2.736 504 W HA 0.600 5.258 4.660 -0.003 0.000 0.335 504 W C -0.146 176.680 176.519 0.513 0.000 1.059 504 W CA -0.415 57.130 57.345 0.334 0.000 1.226 504 W CB 1.116 30.707 29.460 0.217 0.000 1.416 504 W HN 0.564 nan 8.180 nan 0.000 0.505 505 H N 2.618 122.053 119.070 0.609 0.000 2.744 505 H HA 0.379 4.934 4.556 -0.003 0.000 0.339 505 H C -0.613 174.834 175.328 0.198 0.000 1.004 505 H CA -1.130 55.130 56.048 0.353 0.000 1.257 505 H CB 1.394 31.260 29.762 0.174 0.000 1.552 505 H HN 0.630 nan 8.280 nan 0.000 0.522 506 R N 3.151 123.383 120.500 -0.445 0.000 2.216 506 R HA 0.228 4.566 4.340 -0.003 0.000 0.332 506 R C -0.910 174.951 176.300 -0.731 0.000 1.056 506 R CA -0.639 54.970 56.100 -0.818 0.000 0.901 506 R CB 0.475 29.926 30.300 -1.415 0.000 1.039 506 R HN 0.455 nan 8.270 nan 0.000 0.456 507 R N 3.483 123.676 120.500 -0.511 0.000 2.480 507 R HA 0.214 4.552 4.340 -0.003 0.000 0.306 507 R C -0.838 175.323 176.300 -0.231 0.000 0.958 507 R CA -0.235 55.643 56.100 -0.370 0.000 0.861 507 R CB 0.541 30.681 30.300 -0.268 0.000 1.171 507 R HN 0.928 nan 8.270 nan 0.000 0.445 508 D N 1.810 122.098 120.400 -0.186 0.000 2.697 508 D HA -0.199 4.440 4.640 -0.003 0.000 0.235 508 D C 1.129 177.341 176.300 -0.147 0.000 1.167 508 D CA 2.423 56.342 54.000 -0.134 0.000 0.656 508 D CB -1.269 39.477 40.800 -0.091 0.000 1.025 508 D HN 1.662 nan 8.370 nan 0.000 0.419 509 G N -0.679 108.000 108.800 -0.202 0.000 2.189 509 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.267 509 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.267 509 G C 0.208 174.980 174.900 -0.213 0.000 0.975 509 G CA 1.207 46.186 45.100 -0.202 0.000 0.644 509 G HN 1.091 nan 8.290 nan 0.000 0.537 510 K N -0.864 119.410 120.400 -0.209 0.000 2.323 510 K HA 0.608 4.926 4.320 -0.003 0.000 0.259 510 K C -0.305 176.222 176.600 -0.123 0.000 0.947 510 K CA -1.168 55.048 56.287 -0.118 0.000 0.819 510 K CB 0.846 33.322 32.500 -0.041 0.000 1.109 510 K HN 0.504 nan 8.250 nan 0.000 0.429 511 W N 2.484 123.793 121.300 0.016 0.000 2.303 511 W HA 0.474 5.133 4.660 -0.002 0.000 0.318 511 W C 0.057 176.749 176.519 0.288 0.000 1.362 511 W CA -0.629 56.785 57.345 0.115 0.000 1.234 511 W CB 0.547 29.997 29.460 -0.016 0.000 1.248 511 W HN 0.446 nan 8.180 nan 0.000 0.546 512 L N 3.470 125.063 121.223 0.616 0.000 2.381 512 L HA 0.328 4.666 4.340 -0.003 0.000 0.268 512 L C 0.018 177.052 176.870 0.273 0.000 0.997 512 L CA -1.021 54.060 54.840 0.402 0.000 0.818 512 L CB 1.699 43.857 42.059 0.165 0.000 1.310 512 L HN 0.430 nan 8.230 nan 0.000 0.416 513 N N 1.258 119.837 118.700 -0.202 0.000 2.411 513 N HA 0.185 4.923 4.740 -0.003 0.000 0.259 513 N C 0.623 175.978 175.510 -0.259 0.000 1.103 513 N CA -0.330 52.309 53.050 -0.686 0.000 0.954 513 N CB 1.571 39.487 38.487 -0.951 0.000 1.085 513 N HN 0.585 nan 8.380 nan 0.000 0.485 514 V N 0.955 120.781 119.914 -0.146 0.000 3.431 514 V HA 0.279 4.398 4.120 -0.003 0.000 0.253 514 V C 0.136 176.263 176.094 0.054 0.000 1.184 514 V CA 0.564 62.857 62.300 -0.012 0.000 1.104 514 V CB -0.482 31.369 31.823 0.048 0.000 0.799 514 V HN 0.716 nan 8.190 nan 0.000 0.462 515 H N -0.657 118.364 119.070 -0.082 0.000 2.996 515 H HA 0.660 5.215 4.556 -0.003 0.000 0.368 515 H C -2.113 173.262 175.328 0.079 0.000 1.185 515 H CA -1.032 55.006 56.048 -0.016 0.000 1.160 515 H CB 2.181 31.932 29.762 -0.018 0.000 1.820 515 H HN 0.223 nan 8.280 nan 0.000 0.547 516 Y N 3.539 123.382 120.300 -0.762 0.000 2.401 516 Y HA 0.379 4.927 4.550 -0.003 0.000 0.330 516 Y C -1.829 173.807 175.900 -0.440 0.000 1.071 516 Y CA -0.689 57.165 58.100 -0.410 0.000 1.049 516 Y CB 1.130 39.517 38.460 -0.123 0.000 1.239 516 Y HN 0.873 nan 8.280 nan 0.000 0.437 517 H N 5.559 124.236 119.070 -0.655 0.000 2.658 517 H HA 0.621 5.175 4.556 -0.003 0.000 0.337 517 H C -1.464 173.484 175.328 -0.634 0.000 1.009 517 H CA -0.620 55.141 56.048 -0.478 0.000 1.231 517 H CB 1.081 30.787 29.762 -0.093 0.000 1.508 517 H HN 0.886 nan 8.280 nan 0.000 0.517 518 C N 5.041 124.128 119.300 -0.356 0.000 2.408 518 C HA 0.711 5.169 4.460 -0.003 0.000 0.321 518 C C -0.630 174.343 174.990 -0.030 0.000 1.245 518 C CA -0.246 58.601 59.018 -0.284 0.000 1.523 518 C CB -0.011 27.505 27.740 -0.374 0.000 2.178 518 C HN 0.856 nan 8.230 nan 0.000 0.488 519 S N 4.435 120.109 115.700 -0.044 0.000 2.526 519 S HA 1.000 5.468 4.470 -0.003 0.000 0.293 519 S C -0.406 174.176 174.600 -0.030 0.000 1.092 519 S CA 0.190 58.375 58.200 -0.024 0.000 0.980 519 S CB 1.654 64.826 63.200 -0.047 0.000 1.048 519 S HN 2.207 nan 8.310 nan 0.000 0.483 520 G N 0.249 109.040 108.800 -0.014 0.000 2.321 520 G HA2 0.670 4.629 3.960 -0.003 0.000 0.298 520 G HA3 0.670 4.629 3.960 -0.003 0.000 0.298 520 G C -0.290 174.612 174.900 0.004 0.000 1.385 520 G CA 0.088 45.185 45.100 -0.006 0.000 0.856 520 G HN 2.280 nan 8.290 nan 0.000 0.584 521 A N 0.000 122.827 122.820 0.011 0.000 2.254 521 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 521 A CA 0.000 52.047 52.037 0.017 0.000 0.836 521 A CB 0.000 19.011 19.000 0.018 0.000 0.831 521 A HN 0.000 nan 8.150 nan 0.000 0.486