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 1exz_1_C DATA FIRST_RESID 409 DATA SEQUENCE TNNVKDVTKL VANLPKDYMI TLKYVPGMDV LPSHcWISEM VVQLSDSLTD DATA SEQUENCE LLDKFSNISE GLSNYSIIDK LVNIVDDLVE CVKENSSKDL KKSFKSPEPR DATA SEQUENCE LFTPEEFFRI FNRSIDAFKD FVVASETSDc V 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 409 T HA 0.000 nan 4.350 nan 0.000 0.228 409 T C 0.000 174.704 174.700 0.006 0.000 1.109 409 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 409 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 410 N N 2.520 121.249 118.700 0.047 0.000 2.807 410 N HA 0.268 5.006 4.740 -0.002 0.000 0.259 410 N C 0.060 175.646 175.510 0.127 0.000 1.149 410 N CA -0.549 52.580 53.050 0.131 0.000 1.042 410 N CB -0.215 38.469 38.487 0.328 0.000 1.367 410 N HN 0.505 nan 8.380 nan 0.000 0.516 411 N N 0.593 119.332 118.700 0.065 0.000 2.411 411 N HA -0.002 4.736 4.740 -0.002 0.000 0.261 411 N C 0.252 175.795 175.510 0.055 0.000 1.248 411 N CA 0.037 53.118 53.050 0.053 0.000 0.885 411 N CB 1.196 39.699 38.487 0.028 0.000 1.062 411 N HN 0.365 nan 8.380 nan 0.000 0.471 412 V N 2.239 122.194 119.914 0.068 0.000 2.357 412 V HA 0.036 4.155 4.120 -0.002 0.000 0.239 412 V C 1.423 177.522 176.094 0.008 0.000 1.168 412 V CA 1.141 63.470 62.300 0.049 0.000 1.262 412 V CB -1.001 30.866 31.823 0.072 0.000 1.314 412 V HN 0.860 nan 8.190 nan 0.000 0.486 413 K N 1.579 121.968 120.400 -0.018 0.000 2.868 413 K HA 0.083 4.401 4.320 -0.002 0.000 0.197 413 K C 1.370 177.931 176.600 -0.064 0.000 1.543 413 K CA 0.428 56.697 56.287 -0.031 0.000 1.212 413 K CB -0.414 32.075 32.500 -0.017 0.000 1.840 413 K HN 0.433 nan 8.250 nan 0.000 0.571 414 D N 1.169 121.525 120.400 -0.074 0.000 2.117 414 D HA -0.082 4.556 4.640 -0.002 0.000 0.198 414 D C 1.955 178.139 176.300 -0.193 0.000 0.982 414 D CA 1.640 55.572 54.000 -0.113 0.000 0.828 414 D CB 0.130 40.869 40.800 -0.101 0.000 0.967 414 D HN 0.130 nan 8.370 nan 0.000 0.464 415 V N 1.310 121.097 119.914 -0.212 0.000 2.282 415 V HA -0.263 3.856 4.120 -0.002 0.000 0.249 415 V C 2.624 178.533 176.094 -0.308 0.000 1.057 415 V CA 1.949 64.028 62.300 -0.369 0.000 1.032 415 V CB -0.808 30.877 31.823 -0.230 0.000 0.645 415 V HN 0.218 nan 8.190 nan 0.000 0.447 416 T N -0.887 113.571 114.554 -0.159 0.000 2.684 416 T HA -0.245 4.103 4.350 -0.002 0.000 0.267 416 T C 2.032 176.660 174.700 -0.120 0.000 1.036 416 T CA 1.827 63.863 62.100 -0.108 0.000 1.148 416 T CB -0.229 68.606 68.868 -0.054 0.000 0.863 416 T HN 0.281 nan 8.240 nan 0.000 0.436 417 K N 0.775 121.100 120.400 -0.126 0.000 2.057 417 K HA 0.028 4.347 4.320 -0.002 0.000 0.207 417 K C 1.972 178.481 176.600 -0.152 0.000 1.049 417 K CA 0.693 56.911 56.287 -0.115 0.000 0.931 417 K CB -0.744 31.694 32.500 -0.104 0.000 0.714 417 K HN 0.156 nan 8.250 nan 0.000 0.440 418 L N 0.080 121.163 121.223 -0.234 0.000 2.083 418 L HA -0.112 4.226 4.340 -0.002 0.000 0.209 418 L C 1.724 178.457 176.870 -0.229 0.000 1.083 418 L CA 1.506 56.174 54.840 -0.286 0.000 0.752 418 L CB -0.305 41.481 42.059 -0.454 0.000 0.899 418 L HN -0.034 nan 8.230 nan 0.000 0.433 419 V N -0.141 119.636 119.914 -0.229 0.000 2.453 419 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 419 V C 2.730 178.807 176.094 -0.027 0.000 1.048 419 V CA 1.389 63.633 62.300 -0.093 0.000 1.049 419 V CB -1.102 30.680 31.823 -0.069 0.000 0.672 419 V HN 0.584 nan 8.190 nan 0.000 0.457 420 A N -0.057 122.734 122.820 -0.048 0.000 2.014 420 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 420 A C 1.877 179.450 177.584 -0.019 0.000 1.163 420 A CA 1.496 53.519 52.037 -0.023 0.000 0.652 420 A CB -0.426 18.556 19.000 -0.030 0.000 0.808 420 A HN 0.549 nan 8.150 nan 0.000 0.449 421 N N -0.571 118.104 118.700 -0.043 0.000 2.336 421 N HA 0.216 4.954 4.740 -0.002 0.000 0.189 421 N C -0.343 175.161 175.510 -0.010 0.000 1.113 421 N CA 0.266 53.293 53.050 -0.038 0.000 0.858 421 N CB 0.146 38.587 38.487 -0.076 0.000 0.970 421 N HN 0.400 nan 8.380 nan 0.000 0.471 422 L N 1.900 123.135 121.223 0.021 0.000 2.325 422 L HA 0.440 4.778 4.340 -0.002 0.000 0.278 422 L C -2.070 174.861 176.870 0.101 0.000 1.023 422 L CA -1.923 52.968 54.840 0.086 0.000 0.811 422 L CB 1.759 43.916 42.059 0.163 0.000 1.249 422 L HN -0.154 nan 8.230 nan 0.000 0.431 423 P HA 0.056 nan 4.420 nan 0.000 0.267 423 P C -0.212 177.182 177.300 0.157 0.000 1.205 423 P CA -0.141 63.022 63.100 0.106 0.000 0.765 423 P CB 0.752 32.502 31.700 0.083 0.000 0.828 424 K N 1.769 122.236 120.400 0.113 0.000 2.218 424 K HA -0.167 4.151 4.320 -0.002 0.000 0.205 424 K C 1.079 177.750 176.600 0.118 0.000 1.046 424 K CA 1.821 58.174 56.287 0.110 0.000 0.933 424 K CB -0.206 32.340 32.500 0.077 0.000 0.728 424 K HN 0.596 nan 8.250 nan 0.000 0.454 425 D N -0.831 119.641 120.400 0.120 0.000 2.358 425 D HA -0.098 4.540 4.640 -0.002 0.000 0.224 425 D C -0.404 175.985 176.300 0.148 0.000 1.123 425 D CA -0.332 53.731 54.000 0.105 0.000 0.833 425 D CB -0.389 40.457 40.800 0.077 0.000 0.946 425 D HN 0.071 nan 8.370 nan 0.000 0.505 426 Y N 1.807 122.137 120.300 0.049 0.000 2.365 426 Y HA 0.323 4.871 4.550 -0.002 0.000 0.340 426 Y C -0.116 175.814 175.900 0.049 0.000 1.016 426 Y CA -1.057 57.070 58.100 0.046 0.000 1.196 426 Y CB 0.661 39.161 38.460 0.066 0.000 1.167 426 Y HN -0.172 nan 8.280 nan 0.000 0.509 427 M N 7.850 127.178 119.600 -0.455 0.000 2.233 427 M HA 0.365 4.843 4.480 -0.002 0.000 0.355 427 M C -0.741 175.241 176.300 -0.530 0.000 1.191 427 M CA -0.361 54.725 55.300 -0.356 0.000 1.101 427 M CB 0.816 33.283 32.600 -0.221 0.000 1.592 427 M HN 0.525 nan 8.290 nan 0.000 0.461 428 I N 1.830 122.237 120.570 -0.273 0.000 2.441 428 I HA 0.309 4.478 4.170 -0.002 0.000 0.295 428 I C 0.199 176.274 176.117 -0.071 0.000 0.994 428 I CA -0.551 60.584 61.300 -0.276 0.000 1.144 428 I CB 2.085 39.826 38.000 -0.431 0.000 1.314 428 I HN 0.567 nan 8.210 nan 0.000 0.445 429 T N 6.872 121.383 114.554 -0.072 0.000 2.856 429 T HA 0.533 4.881 4.350 -0.002 0.000 0.292 429 T C -0.593 174.205 174.700 0.164 0.000 0.980 429 T CA -0.224 61.910 62.100 0.056 0.000 1.091 429 T CB 1.027 69.902 68.868 0.012 0.000 0.936 429 T HN 0.281 nan 8.240 nan 0.000 0.503 430 L N 3.117 124.543 121.223 0.338 0.000 2.516 430 L HA 0.419 4.757 4.340 -0.002 0.000 0.267 430 L C -0.756 176.331 176.870 0.362 0.000 0.957 430 L CA -0.532 54.532 54.840 0.373 0.000 0.860 430 L CB 1.541 43.857 42.059 0.428 0.000 1.265 430 L HN 0.454 nan 8.230 nan 0.000 0.403 431 K N 5.358 125.897 120.400 0.232 0.000 2.110 431 K HA 0.111 4.429 4.320 -0.002 0.000 0.260 431 K C -0.929 175.794 176.600 0.205 0.000 1.126 431 K CA -0.265 56.138 56.287 0.193 0.000 1.005 431 K CB -0.150 32.421 32.500 0.119 0.000 1.336 431 K HN 0.515 nan 8.250 nan 0.000 0.369 432 Y N 2.081 122.477 120.300 0.160 0.000 2.620 432 Y HA -0.044 4.504 4.550 -0.003 0.000 0.330 432 Y C 0.009 175.942 175.900 0.056 0.000 1.186 432 Y CA -0.141 58.024 58.100 0.108 0.000 1.467 432 Y CB 0.581 39.181 38.460 0.233 0.000 1.262 432 Y HN 0.151 nan 8.280 nan 0.000 0.550 433 V N 9.927 129.486 119.914 -0.592 0.000 2.368 433 V HA 0.204 4.323 4.120 -0.002 0.000 0.266 433 V C -1.902 173.782 176.094 -0.684 0.000 1.045 433 V CA -1.827 60.214 62.300 -0.432 0.000 0.899 433 V CB 0.545 32.226 31.823 -0.237 0.000 1.006 433 V HN 0.713 nan 8.190 nan 0.000 0.470 434 P HA 0.200 nan 4.420 nan 0.000 0.268 434 P C 0.822 178.035 177.300 -0.146 0.000 1.204 434 P CA 0.965 64.005 63.100 -0.101 0.000 0.768 434 P CB 1.145 32.866 31.700 0.035 0.000 0.842 435 G N 3.119 111.841 108.800 -0.129 0.000 2.218 435 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.216 435 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.216 435 G C 0.973 175.649 174.900 -0.372 0.000 0.994 435 G CA 0.216 45.227 45.100 -0.148 0.000 0.637 435 G HN 0.462 nan 8.290 nan 0.000 0.505 436 M N 1.624 120.830 119.600 -0.656 0.000 2.331 436 M HA -0.102 4.376 4.480 -0.002 0.000 0.260 436 M C 1.916 177.708 176.300 -0.847 0.000 1.072 436 M CA 2.688 57.218 55.300 -1.284 0.000 1.065 436 M CB -0.485 31.491 32.600 -1.040 0.000 1.392 436 M HN 0.583 nan 8.290 nan 0.000 0.427 437 D N -1.274 118.918 120.400 -0.347 0.000 2.389 437 D HA -0.014 4.624 4.640 -0.002 0.000 0.206 437 D C 1.404 177.659 176.300 -0.075 0.000 1.055 437 D CA 0.914 54.816 54.000 -0.164 0.000 0.856 437 D CB -0.369 40.392 40.800 -0.065 0.000 0.957 437 D HN 0.412 nan 8.370 nan 0.000 0.509 438 V N -2.695 117.181 119.914 -0.064 0.000 3.480 438 V HA 0.322 4.441 4.120 -0.002 0.000 0.263 438 V C 0.386 176.501 176.094 0.036 0.000 1.442 438 V CA -0.394 61.906 62.300 -0.001 0.000 1.053 438 V CB -0.065 31.757 31.823 -0.000 0.000 0.846 438 V HN -0.132 nan 8.190 nan 0.000 0.440 439 L N 2.898 124.150 121.223 0.047 0.000 2.418 439 L HA 0.546 4.884 4.340 -0.002 0.000 0.265 439 L C -2.077 174.914 176.870 0.202 0.000 1.143 439 L CA -1.672 53.230 54.840 0.103 0.000 0.809 439 L CB 0.027 42.157 42.059 0.119 0.000 1.124 439 L HN 0.111 nan 8.230 nan 0.000 0.456 440 P HA 0.013 nan 4.420 nan 0.000 0.271 440 P C 0.580 177.737 177.300 -0.239 0.000 1.216 440 P CA -0.116 62.950 63.100 -0.058 0.000 0.776 440 P CB 0.981 32.585 31.700 -0.160 0.000 0.881 441 S N 3.448 118.989 115.700 -0.264 0.000 2.390 441 S HA -0.291 4.178 4.470 -0.002 0.000 0.234 441 S C 1.791 175.865 174.600 -0.875 0.000 1.063 441 S CA 2.487 60.194 58.200 -0.821 0.000 1.108 441 S CB -1.545 61.349 63.200 -0.509 0.000 0.975 441 S HN 0.778 nan 8.310 nan 0.000 0.442 442 H N -0.924 117.890 119.070 -0.426 0.000 2.541 442 H HA 0.062 4.617 4.556 -0.002 0.000 0.289 442 H C 1.947 177.127 175.328 -0.247 0.000 1.054 442 H CA 1.297 57.149 56.048 -0.326 0.000 1.250 442 H CB -1.173 28.463 29.762 -0.211 0.000 1.369 442 H HN 0.423 nan 8.280 nan 0.000 0.578 443 c N 0.127 118.381 118.600 -0.576 0.000 2.514 443 c HA 0.077 4.645 4.570 -0.002 0.000 0.271 443 c C 1.723 175.791 174.090 -0.038 0.000 1.399 443 c CA 0.421 56.604 56.329 -0.243 0.000 1.765 443 c CB -0.957 41.445 42.510 -0.181 0.000 1.893 443 c HN 0.999 nan 8.230 nan 0.000 0.531 444 W N 0.194 121.407 121.300 -0.145 0.000 3.377 444 W HA 0.224 4.882 4.660 -0.003 0.000 0.207 444 W C 1.411 177.869 176.519 -0.102 0.000 1.070 444 W CA 0.117 57.387 57.345 -0.124 0.000 1.436 444 W CB -1.214 28.153 29.460 -0.155 0.000 0.721 444 W HN 0.246 nan 8.180 nan 0.000 0.816 445 I N 2.322 122.526 120.570 -0.610 0.000 2.236 445 I HA -0.252 3.916 4.170 -0.002 0.000 0.249 445 I C 2.642 178.709 176.117 -0.084 0.000 1.102 445 I CA 2.223 63.300 61.300 -0.371 0.000 1.365 445 I CB -1.785 35.868 38.000 -0.578 0.000 1.051 445 I HN -0.003 nan 8.210 nan 0.000 0.420 446 S N 0.754 116.397 115.700 -0.096 0.000 2.365 446 S HA -0.330 4.138 4.470 -0.002 0.000 0.221 446 S C 2.158 176.770 174.600 0.021 0.000 1.037 446 S CA 1.958 60.143 58.200 -0.025 0.000 1.060 446 S CB -0.500 62.680 63.200 -0.034 0.000 0.974 446 S HN 0.686 nan 8.310 nan 0.000 0.427 447 E N 0.395 120.614 120.200 0.032 0.000 2.106 447 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 447 E C 2.024 178.658 176.600 0.057 0.000 0.984 447 E CA 1.372 57.797 56.400 0.042 0.000 0.806 447 E CB -0.485 29.238 29.700 0.038 0.000 0.750 447 E HN 0.565 nan 8.360 nan 0.000 0.458 448 M N -0.654 119.002 119.600 0.093 0.000 2.086 448 M HA -0.115 4.363 4.480 -0.002 0.000 0.261 448 M C 2.020 178.362 176.300 0.070 0.000 1.067 448 M CA 1.251 56.609 55.300 0.096 0.000 1.116 448 M CB -0.366 32.377 32.600 0.238 0.000 1.348 448 M HN 0.096 nan 8.290 nan 0.000 0.407 449 V N -0.832 119.125 119.914 0.071 0.000 2.343 449 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 449 V C 2.287 178.413 176.094 0.053 0.000 1.051 449 V CA 1.764 64.094 62.300 0.049 0.000 1.036 449 V CB -0.492 31.368 31.823 0.063 0.000 0.654 449 V HN 0.404 nan 8.190 nan 0.000 0.451 450 V N -0.612 119.334 119.914 0.053 0.000 2.343 450 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 450 V C 2.512 178.645 176.094 0.064 0.000 1.051 450 V CA 1.742 64.074 62.300 0.053 0.000 1.036 450 V CB -0.567 31.282 31.823 0.044 0.000 0.654 450 V HN 0.528 nan 8.190 nan 0.000 0.451 451 Q N -0.629 119.212 119.800 0.067 0.000 2.187 451 Q HA 0.022 4.360 4.340 -0.002 0.000 0.199 451 Q C 2.218 178.289 176.000 0.119 0.000 0.957 451 Q CA 1.198 57.052 55.803 0.085 0.000 0.857 451 Q CB -0.276 28.509 28.738 0.077 0.000 0.929 451 Q HN 0.540 nan 8.270 nan 0.000 0.453 452 L N 0.143 121.431 121.223 0.108 0.000 2.141 452 L HA -0.123 4.215 4.340 -0.002 0.000 0.209 452 L C 2.526 179.518 176.870 0.203 0.000 1.094 452 L CA 0.996 55.932 54.840 0.161 0.000 0.763 452 L CB -0.373 41.738 42.059 0.087 0.000 0.908 452 L HN 0.158 nan 8.230 nan 0.000 0.437 453 S N -0.105 115.677 115.700 0.136 0.000 2.368 453 S HA -0.243 4.225 4.470 -0.002 0.000 0.224 453 S C 1.706 176.369 174.600 0.106 0.000 1.029 453 S CA 1.817 60.087 58.200 0.117 0.000 0.988 453 S CB -0.149 63.098 63.200 0.078 0.000 0.838 453 S HN 0.514 nan 8.310 nan 0.000 0.462 454 D N 0.286 120.745 120.400 0.097 0.000 2.144 454 D HA -0.036 4.603 4.640 -0.002 0.000 0.199 454 D C 2.047 178.397 176.300 0.083 0.000 0.984 454 D CA 1.518 55.566 54.000 0.081 0.000 0.834 454 D CB -0.282 40.562 40.800 0.073 0.000 0.955 454 D HN 0.378 nan 8.370 nan 0.000 0.465 455 S N -0.362 115.408 115.700 0.117 0.000 2.368 455 S HA -0.063 4.406 4.470 -0.002 0.000 0.224 455 S C 1.820 176.432 174.600 0.018 0.000 1.029 455 S CA 0.385 58.628 58.200 0.072 0.000 0.988 455 S CB -0.156 63.139 63.200 0.159 0.000 0.838 455 S HN 0.283 nan 8.310 nan 0.000 0.462 456 L N 1.498 122.783 121.223 0.103 0.000 2.046 456 L HA -0.070 4.268 4.340 -0.002 0.000 0.208 456 L C 2.524 179.426 176.870 0.053 0.000 1.077 456 L CA 1.745 56.632 54.840 0.077 0.000 0.747 456 L CB -2.221 39.923 42.059 0.142 0.000 0.896 456 L HN 0.323 nan 8.230 nan 0.000 0.432 457 T N -0.466 114.122 114.554 0.058 0.000 2.788 457 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 457 T C 1.472 176.204 174.700 0.052 0.000 1.044 457 T CA 1.359 63.487 62.100 0.046 0.000 1.139 457 T CB -0.125 68.771 68.868 0.048 0.000 0.867 457 T HN 0.288 nan 8.240 nan 0.000 0.454 458 D N 0.884 121.312 120.400 0.048 0.000 2.144 458 D HA -0.020 4.618 4.640 -0.002 0.000 0.200 458 D C 2.014 178.352 176.300 0.063 0.000 0.978 458 D CA 0.514 54.541 54.000 0.045 0.000 0.833 458 D CB -0.416 40.401 40.800 0.028 0.000 0.961 458 D HN 0.198 nan 8.370 nan 0.000 0.470 459 L N 0.621 121.884 121.223 0.067 0.000 2.093 459 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 459 L C 2.097 179.120 176.870 0.254 0.000 1.085 459 L CA 1.017 55.947 54.840 0.150 0.000 0.755 459 L CB -0.581 41.546 42.059 0.113 0.000 0.904 459 L HN -0.037 nan 8.230 nan 0.000 0.435 460 L N -0.083 121.239 121.223 0.165 0.000 2.013 460 L HA -0.288 4.051 4.340 -0.002 0.000 0.212 460 L C 1.764 178.801 176.870 0.278 0.000 1.073 460 L CA 2.191 57.128 54.840 0.162 0.000 0.753 460 L CB -0.951 41.105 42.059 -0.005 0.000 0.890 460 L HN 0.364 nan 8.230 nan 0.000 0.432 461 D N -1.008 119.499 120.400 0.178 0.000 2.384 461 D HA -0.134 4.505 4.640 -0.002 0.000 0.222 461 D C 1.557 177.895 176.300 0.063 0.000 0.976 461 D CA 0.535 54.619 54.000 0.140 0.000 0.915 461 D CB 0.012 40.862 40.800 0.083 0.000 0.896 461 D HN 0.228 nan 8.370 nan 0.000 0.523 462 K N -0.308 120.095 120.400 0.005 0.000 2.444 462 K HA 0.136 4.454 4.320 -0.002 0.000 0.193 462 K C -0.177 176.040 176.600 -0.639 0.000 1.024 462 K CA 0.202 56.298 56.287 -0.318 0.000 1.077 462 K CB 0.288 32.525 32.500 -0.438 0.000 0.833 462 K HN 0.194 nan 8.250 nan 0.000 0.517 463 F N -0.377 119.637 119.950 0.105 0.000 2.654 463 F HA 0.334 4.860 4.527 -0.002 0.000 0.334 463 F C 0.356 176.226 175.800 0.117 0.000 1.078 463 F CA -1.187 56.882 58.000 0.115 0.000 0.986 463 F CB 1.495 40.594 39.000 0.166 0.000 1.362 463 F HN -0.268 nan 8.300 nan 0.000 0.498 464 S N 0.528 116.356 115.700 0.213 0.000 2.541 464 S HA 0.473 4.941 4.470 -0.002 0.000 0.280 464 S C -1.191 173.296 174.600 -0.189 0.000 1.112 464 S CA -0.960 57.178 58.200 -0.104 0.000 0.925 464 S CB 1.732 64.885 63.200 -0.078 0.000 1.067 464 S HN 0.554 nan 8.310 nan 0.000 0.479 465 N N 1.058 119.420 118.700 -0.563 0.000 2.415 465 N HA 0.395 5.134 4.740 -0.002 0.000 0.248 465 N C -0.806 174.632 175.510 -0.120 0.000 1.271 465 N CA -0.064 52.793 53.050 -0.321 0.000 0.913 465 N CB 0.125 38.365 38.487 -0.412 0.000 1.129 465 N HN 0.746 nan 8.380 nan 0.000 0.444 466 I N 0.437 120.983 120.570 -0.039 0.000 2.608 466 I HA 0.107 4.275 4.170 -0.002 0.000 0.295 466 I C 1.241 177.350 176.117 -0.014 0.000 1.049 466 I CA -0.503 60.784 61.300 -0.023 0.000 1.063 466 I CB 1.952 39.950 38.000 -0.003 0.000 1.248 466 I HN 0.448 nan 8.210 nan 0.000 0.424 467 S N 3.168 118.858 115.700 -0.016 0.000 2.343 467 S HA -0.026 4.443 4.470 -0.002 0.000 0.219 467 S C 0.617 175.215 174.600 -0.004 0.000 1.033 467 S CA 1.262 59.456 58.200 -0.010 0.000 1.014 467 S CB 0.023 63.216 63.200 -0.012 0.000 0.915 467 S HN 0.623 nan 8.310 nan 0.000 0.435 468 E N 0.242 120.439 120.200 -0.005 0.000 2.174 468 E HA 0.533 4.881 4.350 -0.002 0.000 0.282 468 E C -0.056 176.541 176.600 -0.004 0.000 0.992 468 E CA -0.078 56.319 56.400 -0.004 0.000 0.803 468 E CB 1.413 31.110 29.700 -0.005 0.000 1.090 468 E HN 0.565 nan 8.360 nan 0.000 0.396 469 G N 1.760 110.558 108.800 -0.004 0.000 2.650 469 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.686 469 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.686 469 G C -1.183 173.713 174.900 -0.007 0.000 1.205 469 G CA -1.081 44.015 45.100 -0.007 0.000 0.781 469 G HN 0.409 nan 8.290 nan 0.000 0.648 470 L N 2.561 123.774 121.223 -0.016 0.000 2.395 470 L HA 0.568 4.906 4.340 -0.002 0.000 0.268 470 L C 1.421 178.270 176.870 -0.033 0.000 1.223 470 L CA 0.219 55.045 54.840 -0.023 0.000 1.093 470 L CB -0.392 41.646 42.059 -0.034 0.000 1.349 470 L HN 1.291 nan 8.230 nan 0.000 0.427 471 S N 1.741 117.433 115.700 -0.013 0.000 2.580 471 S HA 0.049 4.517 4.470 -0.002 0.000 0.266 471 S C 1.102 175.656 174.600 -0.075 0.000 1.354 471 S CA 0.244 58.434 58.200 -0.016 0.000 1.008 471 S CB 0.292 63.520 63.200 0.045 0.000 0.898 471 S HN 0.738 nan 8.310 nan 0.000 0.555 472 N N -0.064 118.537 118.700 -0.164 0.000 2.188 472 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 472 N C 1.462 176.778 175.510 -0.324 0.000 1.018 472 N CA 1.313 54.140 53.050 -0.372 0.000 0.858 472 N CB -0.351 37.666 38.487 -0.784 0.000 0.989 472 N HN 0.734 nan 8.380 nan 0.000 0.426 473 Y N 2.142 122.288 120.300 -0.256 0.000 2.097 473 Y HA -0.291 4.258 4.550 -0.001 0.000 0.282 473 Y C 2.729 178.588 175.900 -0.069 0.000 1.152 473 Y CA 2.038 60.081 58.100 -0.095 0.000 1.136 473 Y CB -0.498 37.975 38.460 0.022 0.000 0.975 473 Y HN 0.074 nan 8.280 nan 0.000 0.498 474 S N -0.070 115.688 115.700 0.096 0.000 2.399 474 S HA -0.202 4.266 4.470 -0.002 0.000 0.231 474 S C 2.002 176.547 174.600 -0.091 0.000 1.022 474 S CA 1.537 59.746 58.200 0.015 0.000 0.983 474 S CB -1.058 62.190 63.200 0.081 0.000 0.803 474 S HN 0.566 nan 8.310 nan 0.000 0.480 475 I N 1.340 121.841 120.570 -0.116 0.000 2.179 475 I HA -0.128 4.040 4.170 -0.002 0.000 0.242 475 I C 2.392 178.415 176.117 -0.156 0.000 1.088 475 I CA 1.375 62.593 61.300 -0.137 0.000 1.357 475 I CB -0.412 37.482 38.000 -0.177 0.000 1.051 475 I HN 0.277 nan 8.210 nan 0.000 0.409 476 I N 0.573 121.023 120.570 -0.199 0.000 2.252 476 I HA -0.301 3.867 4.170 -0.002 0.000 0.245 476 I C 2.260 178.281 176.117 -0.160 0.000 1.102 476 I CA 1.334 62.538 61.300 -0.161 0.000 1.385 476 I CB -0.417 37.480 38.000 -0.171 0.000 1.064 476 I HN 0.237 nan 8.210 nan 0.000 0.414 477 D N 1.164 121.407 120.400 -0.260 0.000 2.123 477 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 477 D C 2.121 178.364 176.300 -0.095 0.000 0.992 477 D CA 1.343 55.207 54.000 -0.226 0.000 0.833 477 D CB 0.089 40.719 40.800 -0.283 0.000 0.954 477 D HN 0.091 nan 8.370 nan 0.000 0.455 478 K N 0.110 120.466 120.400 -0.073 0.000 2.057 478 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 478 K C 2.440 179.045 176.600 0.008 0.000 1.050 478 K CA 0.411 56.682 56.287 -0.027 0.000 0.935 478 K CB -0.605 31.880 32.500 -0.026 0.000 0.715 478 K HN 0.322 nan 8.250 nan 0.000 0.439 479 L N 0.880 122.107 121.223 0.008 0.000 2.046 479 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 479 L C 2.505 179.451 176.870 0.127 0.000 1.077 479 L CA 0.851 55.746 54.840 0.092 0.000 0.747 479 L CB -0.734 41.328 42.059 0.005 0.000 0.896 479 L HN -0.110 nan 8.230 nan 0.000 0.432 480 V N 0.166 120.116 119.914 0.060 0.000 2.287 480 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 480 V C 2.285 178.405 176.094 0.043 0.000 1.053 480 V CA 1.873 64.207 62.300 0.057 0.000 1.027 480 V CB -0.656 31.174 31.823 0.012 0.000 0.646 480 V HN 0.507 nan 8.190 nan 0.000 0.447 481 N N -0.022 118.691 118.700 0.022 0.000 2.166 481 N HA -0.074 4.664 4.740 -0.002 0.000 0.186 481 N C 1.804 177.317 175.510 0.006 0.000 1.019 481 N CA 1.573 54.630 53.050 0.011 0.000 0.856 481 N CB -0.184 38.305 38.487 0.003 0.000 0.993 481 N HN 0.447 nan 8.380 nan 0.000 0.426 482 I N 0.574 121.157 120.570 0.021 0.000 2.202 482 I HA -0.188 3.980 4.170 -0.002 0.000 0.242 482 I C 2.066 178.159 176.117 -0.041 0.000 1.091 482 I CA 0.758 62.054 61.300 -0.007 0.000 1.368 482 I CB -0.202 37.819 38.000 0.035 0.000 1.058 482 I HN -0.115 nan 8.210 nan 0.000 0.410 483 V N 0.544 120.473 119.914 0.026 0.000 2.626 483 V HA -0.249 3.869 4.120 -0.002 0.000 0.252 483 V C 1.927 178.008 176.094 -0.020 0.000 1.067 483 V CA 1.674 63.973 62.300 -0.003 0.000 1.081 483 V CB -0.687 31.202 31.823 0.110 0.000 0.686 483 V HN 0.385 nan 8.190 nan 0.000 0.468 484 D N 0.050 120.450 120.400 0.001 0.000 2.144 484 D HA -0.127 4.511 4.640 -0.002 0.000 0.200 484 D C 1.908 178.195 176.300 -0.020 0.000 0.978 484 D CA 1.088 55.089 54.000 0.001 0.000 0.833 484 D CB -0.227 40.579 40.800 0.010 0.000 0.961 484 D HN 0.399 nan 8.370 nan 0.000 0.470 485 D N 0.380 120.753 120.400 -0.044 0.000 2.117 485 D HA -0.104 4.534 4.640 -0.002 0.000 0.197 485 D C 2.336 178.586 176.300 -0.082 0.000 0.987 485 D CA 0.460 54.425 54.000 -0.058 0.000 0.829 485 D CB -0.293 40.462 40.800 -0.076 0.000 0.961 485 D HN 0.254 nan 8.370 nan 0.000 0.460 486 L N 0.403 121.524 121.223 -0.170 0.000 2.131 486 L HA -0.127 4.211 4.340 -0.002 0.000 0.210 486 L C 2.525 179.398 176.870 0.006 0.000 1.092 486 L CA 0.454 55.151 54.840 -0.238 0.000 0.759 486 L CB -0.325 41.425 42.059 -0.515 0.000 0.903 486 L HN -0.060 nan 8.230 nan 0.000 0.435 487 V N -0.217 119.696 119.914 -0.001 0.000 2.358 487 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 487 V C 2.415 178.533 176.094 0.040 0.000 1.047 487 V CA 1.681 64.002 62.300 0.035 0.000 1.035 487 V CB -0.461 31.377 31.823 0.025 0.000 0.658 487 V HN 0.463 nan 8.190 nan 0.000 0.452 488 E N -0.538 119.677 120.200 0.025 0.000 2.106 488 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 488 E C 2.232 178.857 176.600 0.041 0.000 0.984 488 E CA 1.749 58.164 56.400 0.026 0.000 0.806 488 E CB -0.301 29.408 29.700 0.014 0.000 0.750 488 E HN 0.627 nan 8.360 nan 0.000 0.458 489 C N 0.584 119.926 119.300 0.070 0.000 2.432 489 C HA -0.019 4.440 4.460 -0.002 0.000 0.280 489 C C 2.628 177.681 174.990 0.105 0.000 1.353 489 C CA 0.077 59.162 59.018 0.111 0.000 1.766 489 C CB -0.646 27.221 27.740 0.212 0.000 1.924 489 C HN 0.195 nan 8.230 nan 0.000 0.509 490 V N 0.792 120.773 119.914 0.111 0.000 3.129 490 V HA 0.018 4.137 4.120 -0.002 0.000 0.259 490 V C 2.283 178.384 176.094 0.013 0.000 1.116 490 V CA 1.976 64.305 62.300 0.048 0.000 1.127 490 V CB -0.867 30.996 31.823 0.066 0.000 0.742 490 V HN 0.627 nan 8.190 nan 0.000 0.474 491 K N 0.289 120.702 120.400 0.022 0.000 2.911 491 K HA 0.575 4.894 4.320 -0.002 0.000 0.239 491 K C 0.486 177.087 176.600 0.002 0.000 1.090 491 K CA 0.859 57.151 56.287 0.009 0.000 1.225 491 K CB -0.843 31.665 32.500 0.014 0.000 1.087 491 K HN 0.796 nan 8.250 nan 0.000 0.464 492 E N -1.881 118.316 120.200 -0.006 0.000 2.351 492 E HA 0.359 4.708 4.350 -0.002 0.000 0.253 492 E C 0.038 176.624 176.600 -0.023 0.000 1.125 492 E CA 0.390 56.782 56.400 -0.012 0.000 0.561 492 E CB -1.824 27.873 29.700 -0.005 0.000 1.082 492 E HN 0.774 nan 8.360 nan 0.000 0.418 493 N N -0.206 118.469 118.700 -0.041 0.000 2.333 493 N HA 0.783 5.522 4.740 -0.002 0.000 0.234 493 N C 1.917 177.390 175.510 -0.061 0.000 1.035 493 N CA 2.270 55.282 53.050 -0.063 0.000 1.171 493 N CB -0.235 38.194 38.487 -0.096 0.000 1.503 493 N HN 1.521 nan 8.380 nan 0.000 0.624 494 S N -3.779 111.879 115.700 -0.069 0.000 4.736 494 S HA 0.629 5.097 4.470 -0.002 0.000 0.170 494 S C 1.579 176.141 174.600 -0.062 0.000 1.074 494 S CA 1.909 60.070 58.200 -0.065 0.000 1.250 494 S CB -0.301 62.853 63.200 -0.078 0.000 1.772 494 S HN 1.730 nan 8.310 nan 0.000 0.633 495 S N -1.347 114.307 115.700 -0.077 0.000 1.707 495 S HA 0.481 4.950 4.470 -0.002 0.000 0.180 495 S C 0.827 175.370 174.600 -0.095 0.000 0.716 495 S CA 1.245 59.402 58.200 -0.071 0.000 1.700 495 S CB -0.723 62.441 63.200 -0.061 0.000 1.074 495 S HN 1.303 nan 8.310 nan 0.000 0.418 496 K N 1.510 121.830 120.400 -0.135 0.000 2.758 496 K HA 0.577 4.895 4.320 -0.002 0.000 0.250 496 K C -0.282 176.180 176.600 -0.230 0.000 1.268 496 K CA 0.637 56.794 56.287 -0.218 0.000 1.228 496 K CB -1.408 30.931 32.500 -0.268 0.000 1.715 496 K HN 1.314 nan 8.250 nan 0.000 0.334 497 D N -1.063 119.268 120.400 -0.115 0.000 2.927 497 D HA 0.639 5.277 4.640 -0.002 0.000 0.219 497 D C -0.318 175.982 176.300 0.001 0.000 1.248 497 D CA -0.021 53.954 54.000 -0.042 0.000 0.861 497 D CB 0.906 41.656 40.800 -0.083 0.000 1.677 497 D HN 0.982 nan 8.370 nan 0.000 0.511 498 L N 0.571 121.820 121.223 0.042 0.000 2.389 498 L HA 0.818 5.156 4.340 -0.002 0.000 0.265 498 L C 1.733 178.603 176.870 0.000 0.000 1.167 498 L CA 0.280 55.137 54.840 0.027 0.000 1.045 498 L CB -0.844 41.242 42.059 0.046 0.000 1.351 498 L HN 1.136 nan 8.230 nan 0.000 0.419 499 K N 0.987 121.382 120.400 -0.007 0.000 2.487 499 K HA 0.423 4.742 4.320 -0.002 0.000 0.192 499 K C 1.439 178.040 176.600 0.003 0.000 1.027 499 K CA 1.121 57.404 56.287 -0.007 0.000 1.054 499 K CB -1.089 31.404 32.500 -0.011 0.000 0.824 499 K HN 1.162 nan 8.250 nan 0.000 0.510 500 K N -0.818 119.586 120.400 0.006 0.000 3.040 500 K HA 0.523 4.841 4.320 -0.002 0.000 0.353 500 K C 1.948 178.556 176.600 0.013 0.000 1.045 500 K CA 1.638 57.931 56.287 0.010 0.000 1.127 500 K CB -1.576 30.931 32.500 0.011 0.000 1.003 500 K HN 1.613 nan 8.250 nan 0.000 0.438 501 S N -3.452 112.257 115.700 0.015 0.000 2.242 501 S HA 0.111 4.580 4.470 -0.002 0.000 0.233 501 S C 2.189 176.799 174.600 0.017 0.000 1.183 501 S CA 3.583 61.793 58.200 0.017 0.000 1.639 501 S CB -2.578 60.634 63.200 0.019 0.000 2.135 501 S HN 2.689 nan 8.310 nan 0.000 0.602 502 F N -0.143 119.816 119.950 0.016 0.000 2.234 502 F HA -0.188 4.337 4.527 -0.002 0.000 0.468 502 F C 0.655 176.467 175.800 0.020 0.000 1.173 502 F CA 2.771 60.781 58.000 0.016 0.000 1.733 502 F CB -1.532 37.477 39.000 0.015 0.000 1.012 502 F HN 1.479 nan 8.300 nan 0.000 0.223 503 K N 0.153 120.565 120.400 0.020 0.000 2.588 503 K HA 0.524 4.842 4.320 -0.002 0.000 0.250 503 K C -0.418 176.196 176.600 0.024 0.000 0.972 503 K CA 0.320 56.621 56.287 0.024 0.000 0.821 503 K CB 1.747 34.262 32.500 0.024 0.000 1.249 503 K HN 1.999 nan 8.250 nan 0.000 0.442 504 S N 1.794 117.511 115.700 0.027 0.000 2.923 504 S HA 0.115 4.584 4.470 -0.002 0.000 0.193 504 S C -2.299 172.321 174.600 0.033 0.000 0.775 504 S CA -0.736 57.481 58.200 0.027 0.000 1.205 504 S CB -0.338 62.876 63.200 0.023 0.000 1.330 504 S HN 0.566 nan 8.310 nan 0.000 0.555 505 P HA 0.489 nan 4.420 nan 0.000 0.286 505 P C -0.620 176.720 177.300 0.067 0.000 1.261 505 P CA -0.144 62.988 63.100 0.053 0.000 0.821 505 P CB 1.067 32.798 31.700 0.052 0.000 1.013 506 E N 3.256 123.504 120.200 0.080 0.000 2.289 506 E HA 0.348 4.697 4.350 -0.002 0.000 0.278 506 E C -2.353 174.307 176.600 0.100 0.000 1.032 506 E CA -2.225 54.219 56.400 0.074 0.000 0.854 506 E CB 0.243 29.979 29.700 0.060 0.000 1.046 506 E HN 0.225 nan 8.360 nan 0.000 0.409 507 P HA 0.076 nan 4.420 nan 0.000 0.268 507 P C -1.007 176.327 177.300 0.055 0.000 1.204 507 P CA 0.050 63.201 63.100 0.085 0.000 0.768 507 P CB 0.591 32.320 31.700 0.049 0.000 0.842 508 R N 2.105 122.657 120.500 0.087 0.000 2.795 508 R HA 0.573 4.911 4.340 -0.002 0.000 0.275 508 R C -0.781 175.385 176.300 -0.223 0.000 0.981 508 R CA -1.042 54.986 56.100 -0.120 0.000 0.917 508 R CB 1.723 31.899 30.300 -0.206 0.000 1.202 508 R HN 0.383 nan 8.270 nan 0.000 0.469 509 L N 2.701 123.659 121.223 -0.441 0.000 2.295 509 L HA 0.546 4.884 4.340 -0.002 0.000 0.285 509 L C -0.977 175.543 176.870 -0.583 0.000 1.035 509 L CA -0.385 54.255 54.840 -0.334 0.000 0.806 509 L CB 0.610 42.537 42.059 -0.220 0.000 1.214 509 L HN 0.406 nan 8.230 nan 0.000 0.426 510 F N -0.399 119.534 119.950 -0.028 0.000 2.588 510 F HA 0.446 4.972 4.527 -0.003 0.000 0.314 510 F C 0.719 176.523 175.800 0.006 0.000 1.069 510 F CA -0.851 57.155 58.000 0.010 0.000 0.931 510 F CB 2.050 41.106 39.000 0.093 0.000 1.260 510 F HN 0.421 nan 8.300 nan 0.000 0.465 511 T N -1.250 113.440 114.554 0.226 0.000 2.813 511 T HA 0.225 4.574 4.350 -0.002 0.000 0.297 511 T C -2.160 172.687 174.700 0.244 0.000 1.036 511 T CA -1.488 60.715 62.100 0.170 0.000 1.044 511 T CB 1.231 70.186 68.868 0.146 0.000 0.993 511 T HN 0.279 nan 8.240 nan 0.000 0.535 512 P HA -0.104 nan 4.420 nan 0.000 0.215 512 P C 1.523 179.095 177.300 0.453 0.000 1.153 512 P CA 1.080 64.405 63.100 0.376 0.000 0.853 512 P CB 0.079 31.988 31.700 0.349 0.000 0.788 513 E N -0.135 120.246 120.200 0.301 0.000 2.085 513 E HA -0.244 4.104 4.350 -0.002 0.000 0.194 513 E C 1.862 178.603 176.600 0.235 0.000 0.994 513 E CA 1.239 57.789 56.400 0.250 0.000 0.801 513 E CB -0.178 29.619 29.700 0.162 0.000 0.743 513 E HN 0.259 nan 8.360 nan 0.000 0.453 514 E N -0.382 119.950 120.200 0.219 0.000 2.047 514 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 514 E C 1.796 178.448 176.600 0.085 0.000 0.987 514 E CA 1.116 57.624 56.400 0.180 0.000 0.799 514 E CB -0.221 29.649 29.700 0.284 0.000 0.752 514 E HN 0.264 nan 8.360 nan 0.000 0.449 515 F N 0.304 120.231 119.950 -0.040 0.000 2.069 515 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 515 F C 1.660 177.283 175.800 -0.296 0.000 1.113 515 F CA 1.524 59.346 58.000 -0.297 0.000 1.214 515 F CB -0.255 38.538 39.000 -0.345 0.000 0.978 515 F HN -0.036 nan 8.300 nan 0.000 0.474 516 F N 0.190 120.200 119.950 0.100 0.000 2.502 516 F HA -0.013 4.512 4.527 -0.003 0.000 0.298 516 F C 2.518 178.352 175.800 0.056 0.000 1.111 516 F CA 1.032 59.055 58.000 0.040 0.000 1.445 516 F CB -0.534 38.514 39.000 0.079 0.000 1.081 516 F HN -0.082 nan 8.300 nan 0.000 0.558 517 R N 0.733 121.311 120.500 0.129 0.000 2.115 517 R HA -0.079 4.260 4.340 -0.002 0.000 0.226 517 R C 2.003 178.300 176.300 -0.004 0.000 1.100 517 R CA 1.220 57.370 56.100 0.083 0.000 0.980 517 R CB -0.241 30.095 30.300 0.060 0.000 0.875 517 R HN 0.294 nan 8.270 nan 0.000 0.445 518 I N 0.089 120.577 120.570 -0.137 0.000 2.406 518 I HA -0.192 3.976 4.170 -0.002 0.000 0.249 518 I C 2.003 178.004 176.117 -0.193 0.000 1.122 518 I CA 0.657 61.830 61.300 -0.210 0.000 1.431 518 I CB -0.272 37.500 38.000 -0.381 0.000 1.087 518 I HN 0.151 nan 8.210 nan 0.000 0.424 519 F N 2.238 121.930 119.950 -0.431 0.000 2.046 519 F HA -0.292 4.233 4.527 -0.002 0.000 0.297 519 F C 2.176 177.925 175.800 -0.085 0.000 1.123 519 F CA 2.160 59.966 58.000 -0.323 0.000 1.199 519 F CB -0.682 38.119 39.000 -0.332 0.000 0.972 519 F HN 0.052 nan 8.300 nan 0.000 0.474 520 N N -0.181 118.594 118.700 0.126 0.000 2.061 520 N HA -0.267 4.472 4.740 -0.002 0.000 0.193 520 N C 2.076 177.562 175.510 -0.039 0.000 1.030 520 N CA 1.269 54.346 53.050 0.046 0.000 0.856 520 N CB -0.290 38.299 38.487 0.171 0.000 1.023 520 N HN 0.275 nan 8.380 nan 0.000 0.424 521 R N 0.824 121.324 120.500 0.000 0.000 2.096 521 R HA -0.041 4.297 4.340 -0.002 0.000 0.235 521 R C 2.039 178.402 176.300 0.104 0.000 1.127 521 R CA 1.361 57.492 56.100 0.050 0.000 0.968 521 R CB 0.041 30.364 30.300 0.037 0.000 0.861 521 R HN 0.120 nan 8.270 nan 0.000 0.440 522 S N 0.463 116.192 115.700 0.047 0.000 2.368 522 S HA -0.107 4.362 4.470 -0.002 0.000 0.224 522 S C 1.763 176.345 174.600 -0.030 0.000 1.029 522 S CA 0.955 59.231 58.200 0.126 0.000 0.988 522 S CB -0.149 63.078 63.200 0.045 0.000 0.838 522 S HN 0.173 nan 8.310 nan 0.000 0.462 523 I N 2.172 122.597 120.570 -0.241 0.000 2.179 523 I HA -0.151 4.018 4.170 -0.002 0.000 0.242 523 I C 1.912 177.974 176.117 -0.091 0.000 1.088 523 I CA 1.356 62.492 61.300 -0.272 0.000 1.357 523 I CB -0.536 37.187 38.000 -0.461 0.000 1.051 523 I HN 0.112 nan 8.210 nan 0.000 0.409 524 D N 0.374 120.736 120.400 -0.063 0.000 2.084 524 D HA -0.063 4.575 4.640 -0.002 0.000 0.194 524 D C 1.836 178.108 176.300 -0.046 0.000 0.990 524 D CA 1.476 55.450 54.000 -0.043 0.000 0.826 524 D CB -0.240 40.558 40.800 -0.002 0.000 0.971 524 D HN 0.306 nan 8.370 nan 0.000 0.453 525 A N -0.987 121.847 122.820 0.022 0.000 2.223 525 A HA 0.036 4.355 4.320 -0.002 0.000 0.222 525 A C 1.099 178.612 177.584 -0.118 0.000 1.317 525 A CA 0.053 52.084 52.037 -0.010 0.000 0.985 525 A CB -1.017 18.085 19.000 0.170 0.000 0.858 525 A HN 0.284 nan 8.150 nan 0.000 0.496 526 F N -0.116 119.708 119.950 -0.209 0.000 2.694 526 F HA 0.191 4.717 4.527 -0.002 0.000 0.292 526 F C 1.589 177.272 175.800 -0.194 0.000 1.121 526 F CA 0.943 58.813 58.000 -0.217 0.000 1.352 526 F CB 0.273 39.159 39.000 -0.190 0.000 1.107 526 F HN 0.316 nan 8.300 nan 0.000 0.597 527 K N -0.973 119.404 120.400 -0.040 0.000 3.248 527 K HA 0.332 4.650 4.320 -0.002 0.000 0.255 527 K C 0.537 176.979 176.600 -0.263 0.000 1.395 527 K CA 0.336 56.555 56.287 -0.114 0.000 1.139 527 K CB -0.302 32.174 32.500 -0.039 0.000 2.091 527 K HN -0.134 nan 8.250 nan 0.000 0.408 528 D N 0.803 120.950 120.400 -0.421 0.000 4.071 528 D HA -0.296 4.343 4.640 -0.002 0.000 0.307 528 D C 0.912 176.682 176.300 -0.882 0.000 0.654 528 D CA 3.453 56.858 54.000 -0.991 0.000 0.888 528 D CB -0.606 39.380 40.800 -1.356 0.000 0.372 528 D HN 0.520 nan 8.370 nan 0.000 0.299 529 F N -4.067 115.884 119.950 0.001 0.000 1.819 529 F HA 0.288 4.813 4.527 -0.002 0.000 0.232 529 F C -0.008 175.795 175.800 0.004 0.000 1.257 529 F CA -0.277 57.723 58.000 -0.001 0.000 1.283 529 F CB -0.409 38.595 39.000 0.006 0.000 1.979 529 F HN 0.051 nan 8.300 nan 0.000 0.161 530 V N 3.633 123.953 119.914 0.676 0.000 4.178 530 V HA -0.064 4.055 4.120 -0.002 0.000 0.505 530 V C 0.690 176.890 176.094 0.177 0.000 0.684 530 V CA -0.254 62.254 62.300 0.347 0.000 1.964 530 V CB -2.250 29.746 31.823 0.288 0.000 2.333 530 V HN 0.895 nan 8.190 nan 0.000 0.509 531 V N 1.974 121.961 119.914 0.121 0.000 2.102 531 V HA -0.306 3.812 4.120 -0.002 0.000 0.121 531 V C 1.514 177.654 176.094 0.076 0.000 2.705 531 V CA 1.085 63.434 62.300 0.081 0.000 2.040 531 V CB -0.905 30.964 31.823 0.078 0.000 1.194 531 V HN 2.500 nan 8.190 nan 0.000 0.445 532 A N 1.533 124.391 122.820 0.064 0.000 2.901 532 A HA 0.418 4.737 4.320 -0.002 0.000 0.289 532 A C 0.912 178.542 177.584 0.077 0.000 1.779 532 A CA 0.808 52.881 52.037 0.061 0.000 1.352 532 A CB -1.052 17.982 19.000 0.057 0.000 1.008 532 A HN 1.859 nan 8.150 nan 0.000 0.596 533 S N 2.304 118.043 115.700 0.065 0.000 2.466 533 S HA 0.307 4.775 4.470 -0.002 0.000 0.286 533 S C 0.398 175.024 174.600 0.044 0.000 1.221 533 S CA 0.239 58.474 58.200 0.059 0.000 1.091 533 S CB -0.125 63.092 63.200 0.028 0.000 0.956 533 S HN 0.813 nan 8.310 nan 0.000 0.501 534 E N 0.326 120.593 120.200 0.111 0.000 3.286 534 E HA -0.217 4.131 4.350 -0.002 0.000 0.292 534 E C 0.490 177.037 176.600 -0.089 0.000 0.928 534 E CA 1.237 57.564 56.400 -0.122 0.000 0.982 534 E CB -2.518 27.078 29.700 -0.172 0.000 1.500 534 E HN 0.813 nan 8.360 nan 0.000 0.441 535 T N 0.168 114.757 114.554 0.058 0.000 3.266 535 T HA 0.002 4.351 4.350 -0.002 0.000 0.215 535 T C 0.812 175.564 174.700 0.087 0.000 0.957 535 T CA 0.553 62.679 62.100 0.043 0.000 1.730 535 T CB -0.058 68.837 68.868 0.045 0.000 1.427 535 T HN 0.354 nan 8.240 nan 0.000 0.445 536 S N 3.634 119.402 115.700 0.113 0.000 2.596 536 S HA 0.083 4.551 4.470 -0.002 0.000 0.298 536 S C -0.151 174.557 174.600 0.180 0.000 1.255 536 S CA -0.743 57.521 58.200 0.106 0.000 1.083 536 S CB -0.436 62.808 63.200 0.074 0.000 0.837 536 S HN 0.575 nan 8.310 nan 0.000 0.499 537 D N 1.839 122.318 120.400 0.131 0.000 2.312 537 D HA 0.230 4.868 4.640 -0.002 0.000 0.244 537 D C -0.458 175.924 176.300 0.137 0.000 1.328 537 D CA -0.659 53.440 54.000 0.165 0.000 0.965 537 D CB -0.011 40.835 40.800 0.077 0.000 1.140 537 D HN 0.598 nan 8.370 nan 0.000 0.523 538 c N 0.430 119.101 118.600 0.119 0.000 2.298 538 c HA 0.618 5.187 4.570 -0.002 0.000 0.323 538 c C 0.398 174.513 174.090 0.041 0.000 1.284 538 c CA -0.848 55.515 56.329 0.056 0.000 1.577 538 c CB 0.104 42.641 42.510 0.045 0.000 2.249 538 c HN 0.392 nan 8.230 nan 0.000 0.497 539 V N 0.000 119.932 119.914 0.030 0.000 2.409 539 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 539 V CA 0.000 62.315 62.300 0.024 0.000 1.235 539 V CB 0.000 31.836 31.823 0.021 0.000 1.184 539 V HN 0.000 nan 8.190 nan 0.000 0.556