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 1ezl_1_D DATA FIRST_RESID 391 DATA SEQUENCE AEASVDIQGN DQMQFNTNAI TVDKSAKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 391 A HA 0.000 nan 4.320 nan 0.000 0.244 391 A C 0.000 177.748 177.584 0.273 0.000 1.274 391 A CA 0.000 52.336 52.037 0.498 0.000 0.836 391 A CB 0.000 19.148 19.000 0.247 0.000 0.831 392 E N 0.508 121.028 120.200 0.533 0.000 8.964 392 E HA -0.017 4.333 4.350 0.001 0.000 0.468 392 E C 1.094 177.150 176.600 -0.908 0.000 1.286 392 E CA 1.254 57.656 56.400 0.004 0.000 2.235 392 E CB -0.711 28.955 29.700 -0.056 0.000 1.018 392 E HN 2.436 nan 8.360 nan 0.000 0.273 393 A N 1.427 123.740 122.820 -0.845 0.000 1.944 393 A HA -0.173 4.147 4.320 0.001 0.000 0.222 393 A C 0.982 178.096 177.584 -0.784 0.000 1.237 393 A CA 2.822 54.331 52.037 -0.879 0.000 0.668 393 A CB -0.704 18.045 19.000 -0.418 0.000 0.830 393 A HN 1.527 nan 8.150 nan 0.000 0.471 394 S N -4.184 111.210 115.700 -0.510 0.000 2.565 394 S HA 0.602 5.073 4.470 0.001 0.000 0.269 394 S C -1.078 173.352 174.600 -0.283 0.000 1.153 394 S CA -0.104 57.874 58.200 -0.369 0.000 0.835 394 S CB 1.524 64.556 63.200 -0.280 0.000 1.122 394 S HN 1.282 nan 8.310 nan 0.000 0.462 395 V N 0.787 120.539 119.914 -0.271 0.000 2.888 395 V HA 0.622 4.742 4.120 0.001 0.000 0.309 395 V C -1.969 173.959 176.094 -0.277 0.000 1.114 395 V CA -0.559 61.597 62.300 -0.239 0.000 0.940 395 V CB 2.223 33.908 31.823 -0.230 0.000 1.021 395 V HN 1.040 nan 8.190 nan 0.000 0.426 396 D N 4.780 125.049 120.400 -0.218 0.000 2.349 396 D HA 0.558 5.199 4.640 0.001 0.000 0.232 396 D C -0.428 175.751 176.300 -0.203 0.000 1.071 396 D CA 0.280 54.164 54.000 -0.194 0.000 0.832 396 D CB 1.774 42.499 40.800 -0.125 0.000 1.086 396 D HN 0.647 nan 8.370 nan 0.000 0.504 397 I N 0.231 120.651 120.570 -0.251 0.000 2.846 397 I HA 0.460 4.631 4.170 0.001 0.000 0.307 397 I C -1.290 174.767 176.117 -0.100 0.000 1.053 397 I CA -0.424 60.734 61.300 -0.237 0.000 1.050 397 I CB 1.928 39.639 38.000 -0.482 0.000 1.239 397 I HN 0.094 nan 8.210 nan 0.000 0.439 398 Q N 3.382 123.178 119.800 -0.006 0.000 2.347 398 Q HA 0.655 4.995 4.340 0.001 0.000 0.271 398 Q C -1.070 175.017 176.000 0.145 0.000 1.064 398 Q CA -1.038 54.801 55.803 0.060 0.000 0.800 398 Q CB 2.238 31.002 28.738 0.043 0.000 1.304 398 Q HN 1.004 nan 8.270 nan 0.000 0.438 399 G N 2.089 110.863 108.800 -0.043 0.000 2.470 399 G HA2 0.457 4.417 3.960 0.001 0.000 0.320 399 G HA3 0.457 4.417 3.960 0.001 0.000 0.320 399 G C -0.674 173.891 174.900 -0.558 0.000 1.245 399 G CA -0.400 44.362 45.100 -0.563 0.000 0.935 399 G HN 0.666 nan 8.290 nan 0.000 0.476 400 N N 0.113 118.639 118.700 -0.291 0.000 2.938 400 N HA 0.326 5.066 4.740 0.001 0.000 0.335 400 N C -0.029 175.567 175.510 0.145 0.000 1.358 400 N CA -0.844 52.202 53.050 -0.007 0.000 0.812 400 N CB 0.860 39.361 38.487 0.024 0.000 1.233 400 N HN 0.159 nan 8.380 nan 0.000 0.593 401 D N -1.141 119.349 120.400 0.150 0.000 2.349 401 D HA -0.036 4.604 4.640 0.001 0.000 0.215 401 D C 0.701 177.018 176.300 0.028 0.000 1.016 401 D CA 0.589 54.662 54.000 0.122 0.000 0.870 401 D CB 0.042 40.909 40.800 0.112 0.000 0.917 401 D HN 0.625 nan 8.370 nan 0.000 0.524 402 Q N 0.127 119.931 119.800 0.006 0.000 2.403 402 Q HA 0.122 4.462 4.340 0.001 0.000 0.203 402 Q C -0.017 175.931 176.000 -0.086 0.000 0.932 402 Q CA 0.032 55.814 55.803 -0.034 0.000 0.945 402 Q CB -0.007 28.719 28.738 -0.020 0.000 1.045 402 Q HN 0.099 nan 8.270 nan 0.000 0.511 403 M N 1.078 120.624 119.600 -0.090 0.000 2.403 403 M HA -0.238 4.243 4.480 0.001 0.000 0.200 403 M C -1.287 174.891 176.300 -0.203 0.000 0.565 403 M CA 0.755 55.950 55.300 -0.176 0.000 0.507 403 M CB -1.940 30.445 32.600 -0.357 0.000 1.535 403 M HN 0.237 nan 8.290 nan 0.000 0.891 404 Q N -0.463 119.218 119.800 -0.198 0.000 2.421 404 Q HA 0.756 5.096 4.340 0.001 0.000 0.280 404 Q C -1.116 174.820 176.000 -0.108 0.000 1.085 404 Q CA -0.750 54.971 55.803 -0.137 0.000 0.807 404 Q CB 2.449 31.163 28.738 -0.040 0.000 1.405 404 Q HN 0.362 nan 8.270 nan 0.000 0.419 405 F N 1.746 121.698 119.950 0.004 0.000 2.421 405 F HA 0.201 4.728 4.527 0.001 0.000 0.337 405 F C 1.230 177.064 175.800 0.058 0.000 1.105 405 F CA -0.980 57.049 58.000 0.049 0.000 1.049 405 F CB 1.164 40.306 39.000 0.237 0.000 1.139 405 F HN 0.679 nan 8.300 nan 0.000 0.479 406 N N 0.506 119.341 118.700 0.225 0.000 2.575 406 N HA -0.056 4.684 4.740 0.001 0.000 0.192 406 N C -0.126 175.462 175.510 0.129 0.000 1.200 406 N CA 0.371 53.496 53.050 0.126 0.000 0.897 406 N CB 0.101 38.628 38.487 0.068 0.000 0.990 406 N HN 0.488 nan 8.380 nan 0.000 0.449 407 T N -0.641 114.033 114.554 0.200 0.000 3.097 407 T HA 0.361 4.711 4.350 0.001 0.000 0.332 407 T C -1.173 173.751 174.700 0.374 0.000 1.269 407 T CA -0.872 61.355 62.100 0.211 0.000 1.076 407 T CB 0.423 69.372 68.868 0.135 0.000 1.209 407 T HN 0.266 nan 8.240 nan 0.000 0.474 408 N N 2.186 121.051 118.700 0.275 0.000 2.234 408 N HA 0.566 5.307 4.740 0.001 0.000 0.227 408 N C -0.358 175.265 175.510 0.188 0.000 1.151 408 N CA -0.583 52.594 53.050 0.213 0.000 0.865 408 N CB 1.335 39.878 38.487 0.093 0.000 1.066 408 N HN 0.655 nan 8.380 nan 0.000 0.515 409 A N 0.759 123.766 122.820 0.312 0.000 2.491 409 A HA 0.545 4.866 4.320 0.001 0.000 0.293 409 A C -1.329 176.434 177.584 0.298 0.000 1.047 409 A CA -0.586 51.622 52.037 0.285 0.000 0.735 409 A CB 0.936 20.031 19.000 0.158 0.000 1.281 409 A HN 0.140 nan 8.150 nan 0.000 0.398 410 I N 1.165 121.948 120.570 0.354 0.000 2.562 410 I HA 0.598 4.769 4.170 0.001 0.000 0.301 410 I C -0.204 176.043 176.117 0.217 0.000 1.003 410 I CA -0.563 60.896 61.300 0.265 0.000 1.127 410 I CB 2.609 40.792 38.000 0.304 0.000 1.304 410 I HN 0.579 nan 8.210 nan 0.000 0.446 411 T N 4.251 118.913 114.554 0.179 0.000 3.038 411 T HA 0.265 4.616 4.350 0.001 0.000 0.344 411 T C -0.470 174.355 174.700 0.209 0.000 1.054 411 T CA -0.330 61.866 62.100 0.160 0.000 1.092 411 T CB 0.964 69.905 68.868 0.121 0.000 1.031 411 T HN 0.146 nan 8.240 nan 0.000 0.482 412 V N 3.754 123.791 119.914 0.206 0.000 2.372 412 V HA 0.157 4.277 4.120 0.001 0.000 0.261 412 V C 0.670 176.841 176.094 0.128 0.000 1.055 412 V CA -0.776 61.677 62.300 0.254 0.000 0.930 412 V CB 0.656 32.392 31.823 -0.144 0.000 1.031 412 V HN 0.769 nan 8.190 nan 0.000 0.479 413 D N 4.713 125.363 120.400 0.417 0.000 2.402 413 D HA -0.035 4.606 4.640 0.001 0.000 0.268 413 D C 1.315 177.719 176.300 0.174 0.000 1.294 413 D CA 0.376 54.540 54.000 0.274 0.000 0.945 413 D CB 0.624 41.594 40.800 0.283 0.000 1.112 413 D HN 0.488 nan 8.370 nan 0.000 0.517 414 K N 1.606 122.035 120.400 0.047 0.000 2.242 414 K HA -0.241 4.079 4.320 0.001 0.000 0.206 414 K C 1.900 178.521 176.600 0.034 0.000 1.045 414 K CA 1.726 58.014 56.287 0.003 0.000 0.930 414 K CB 0.100 32.609 32.500 0.015 0.000 0.726 414 K HN 0.475 nan 8.250 nan 0.000 0.462 415 S N -0.082 115.665 115.700 0.078 0.000 2.406 415 S HA 0.096 4.567 4.470 0.001 0.000 0.224 415 S C 0.892 175.559 174.600 0.112 0.000 1.030 415 S CA 0.112 58.355 58.200 0.072 0.000 0.958 415 S CB 0.045 63.278 63.200 0.053 0.000 0.811 415 S HN 0.210 nan 8.310 nan 0.000 0.489 416 A N 2.352 125.306 122.820 0.223 0.000 2.488 416 A HA 0.325 4.646 4.320 0.001 0.000 0.249 416 A C 1.204 179.029 177.584 0.401 0.000 1.083 416 A CA -0.156 52.053 52.037 0.287 0.000 0.768 416 A CB 0.159 19.140 19.000 -0.032 0.000 1.017 416 A HN 0.553 nan 8.150 nan 0.000 0.496 417 K N 1.299 121.813 120.400 0.189 0.000 2.243 417 K HA 0.018 4.338 4.320 0.001 0.000 0.201 417 K C -0.061 176.592 176.600 0.089 0.000 1.051 417 K CA 0.983 57.330 56.287 0.099 0.000 0.970 417 K CB 0.074 32.595 32.500 0.035 0.000 0.755 417 K HN 0.822 nan 8.250 nan 0.000 0.465 418 Q N -0.027 119.853 119.800 0.134 0.000 2.340 418 Q HA 0.296 4.637 4.340 0.001 0.000 0.276 418 Q C -1.529 174.525 176.000 0.091 0.000 1.048 418 Q CA -0.684 55.138 55.803 0.031 0.000 0.832 418 Q CB 1.728 30.431 28.738 -0.058 0.000 1.373 418 Q HN -0.053 nan 8.270 nan 0.000 0.409 419 F N 0.416 119.946 119.950 -0.699 0.000 2.522 419 F HA 0.555 5.083 4.527 0.001 0.000 0.324 419 F C 0.264 175.675 175.800 -0.647 0.000 1.077 419 F CA -0.517 57.040 58.000 -0.738 0.000 0.944 419 F CB 2.274 40.717 39.000 -0.929 0.000 1.175 419 F HN 0.242 nan 8.300 nan 0.000 0.468 420 T N 2.179 116.503 114.554 -0.384 0.000 2.841 420 T HA 0.628 4.978 4.350 0.001 0.000 0.283 420 T C -1.110 173.413 174.700 -0.295 0.000 1.000 420 T CA -0.612 61.318 62.100 -0.284 0.000 0.977 420 T CB 1.898 70.612 68.868 -0.256 0.000 0.979 420 T HN 0.257 nan 8.240 nan 0.000 0.446 421 V N 4.130 123.858 119.914 -0.310 0.000 2.444 421 V HA 0.431 4.551 4.120 0.001 0.000 0.294 421 V C -0.585 175.285 176.094 -0.374 0.000 1.022 421 V CA -0.949 61.050 62.300 -0.502 0.000 0.850 421 V CB 1.676 32.874 31.823 -1.043 0.000 0.992 421 V HN 0.820 nan 8.190 nan 0.000 0.426 422 N N 5.004 123.511 118.700 -0.320 0.000 2.476 422 N HA 0.418 5.159 4.740 0.001 0.000 0.257 422 N C -1.004 174.393 175.510 -0.189 0.000 0.970 422 N CA -0.452 52.475 53.050 -0.204 0.000 0.938 422 N CB 2.652 41.048 38.487 -0.151 0.000 1.144 422 N HN 0.447 nan 8.380 nan 0.000 0.500 423 L N 2.415 123.564 121.223 -0.123 0.000 2.282 423 L HA 0.417 4.758 4.340 0.001 0.000 0.288 423 L C 0.044 176.939 176.870 0.043 0.000 1.033 423 L CA -0.057 54.757 54.840 -0.044 0.000 0.807 423 L CB 1.005 43.083 42.059 0.032 0.000 1.209 423 L HN 0.492 nan 8.230 nan 0.000 0.423 424 S N 2.683 118.424 115.700 0.068 0.000 2.709 424 S HA 0.583 5.054 4.470 0.001 0.000 0.302 424 S C -0.940 173.791 174.600 0.219 0.000 1.127 424 S CA -0.701 57.572 58.200 0.121 0.000 0.905 424 S CB 1.534 64.776 63.200 0.071 0.000 1.151 424 S HN 0.706 nan 8.310 nan 0.000 0.510 425 H N 2.037 121.179 119.070 0.119 0.000 2.917 425 H HA 0.468 5.025 4.556 0.001 0.000 0.279 425 H C -3.050 172.347 175.328 0.116 0.000 1.211 425 H CA -1.870 54.282 56.048 0.173 0.000 1.534 425 H CB 1.215 31.108 29.762 0.219 0.000 1.581 425 H HN 0.454 nan 8.280 nan 0.000 0.510 426 P HA 0.395 nan 4.420 nan 0.000 0.272 426 P C 0.349 177.806 177.300 0.262 0.000 1.230 426 P CA 0.607 63.828 63.100 0.200 0.000 0.788 426 P CB 1.650 33.426 31.700 0.126 0.000 0.949 427 G N 1.767 110.654 108.800 0.145 0.000 2.384 427 G HA2 -0.115 3.846 3.960 0.001 0.000 0.668 427 G HA3 -0.115 3.846 3.960 0.001 0.000 0.668 427 G C -0.606 174.321 174.900 0.046 0.000 1.280 427 G CA -0.506 44.668 45.100 0.124 0.000 0.992 427 G HN 0.508 nan 8.290 nan 0.000 0.512 428 N N -0.631 118.083 118.700 0.023 0.000 2.299 428 N HA 0.358 5.098 4.740 0.001 0.000 0.246 428 N C -0.073 175.414 175.510 -0.038 0.000 1.254 428 N CA -0.247 52.792 53.050 -0.017 0.000 0.879 428 N CB 0.875 39.362 38.487 -0.001 0.000 1.214 428 N HN 0.431 nan 8.380 nan 0.000 0.510 429 L N 1.895 123.088 121.223 -0.049 0.000 2.309 429 L HA 0.574 4.915 4.340 0.001 0.000 0.282 429 L C -2.145 174.641 176.870 -0.141 0.000 1.036 429 L CA -1.923 52.882 54.840 -0.058 0.000 0.806 429 L CB 1.553 43.608 42.059 -0.008 0.000 1.220 429 L HN -0.123 nan 8.230 nan 0.000 0.429 430 P HA 0.055 nan 4.420 nan 0.000 0.274 430 P C 0.087 177.357 177.300 -0.050 0.000 1.237 430 P CA -0.510 62.545 63.100 -0.074 0.000 0.793 430 P CB 1.171 32.858 31.700 -0.022 0.000 0.977 431 K N 2.387 122.779 120.400 -0.014 0.000 2.059 431 K HA -0.244 4.076 4.320 0.001 0.000 0.212 431 K C 1.670 178.384 176.600 0.191 0.000 1.050 431 K CA 2.235 58.568 56.287 0.076 0.000 0.927 431 K CB -0.467 32.093 32.500 0.099 0.000 0.714 431 K HN 0.516 nan 8.250 nan 0.000 0.447 432 N N 0.349 119.150 118.700 0.167 0.000 2.272 432 N HA -0.134 4.607 4.740 0.001 0.000 0.185 432 N C 1.583 177.273 175.510 0.300 0.000 1.014 432 N CA 1.659 54.857 53.050 0.247 0.000 0.870 432 N CB -0.242 38.331 38.487 0.143 0.000 0.975 432 N HN 0.130 nan 8.380 nan 0.000 0.433 433 V N -0.324 119.660 119.914 0.118 0.000 2.627 433 V HA 0.180 4.301 4.120 0.001 0.000 0.239 433 V C 1.266 177.222 176.094 -0.230 0.000 1.077 433 V CA 0.798 63.122 62.300 0.040 0.000 1.103 433 V CB -0.180 31.651 31.823 0.012 0.000 0.802 433 V HN 0.234 nan 8.190 nan 0.000 0.482 434 M N 1.328 120.754 119.600 -0.292 0.000 3.004 434 M HA 0.536 5.017 4.480 0.001 0.000 0.365 434 M C 0.397 176.353 176.300 -0.574 0.000 1.317 434 M CA -0.486 54.554 55.300 -0.433 0.000 0.821 434 M CB 0.067 32.581 32.600 -0.143 0.000 1.387 434 M HN 0.185 nan 8.290 nan 0.000 0.501 435 G N 0.680 109.084 108.800 -0.661 0.000 2.441 435 G HA2 0.301 4.261 3.960 0.001 0.000 0.243 435 G HA3 0.301 4.261 3.960 0.001 0.000 0.243 435 G C -0.857 173.944 174.900 -0.165 0.000 1.281 435 G CA -0.126 44.878 45.100 -0.161 0.000 0.854 435 G HN 0.602 nan 8.290 nan 0.000 0.560 436 H N 1.103 120.309 119.070 0.227 0.000 2.529 436 H HA 0.379 4.936 4.556 0.001 0.000 0.348 436 H C -0.180 175.317 175.328 0.282 0.000 1.079 436 H CA -0.855 55.313 56.048 0.199 0.000 1.198 436 H CB 2.107 31.932 29.762 0.106 0.000 1.521 436 H HN 0.692 nan 8.280 nan 0.000 0.514 437 N N 1.232 120.198 118.700 0.443 0.000 2.284 437 N HA 0.109 4.850 4.740 0.001 0.000 0.289 437 N C -1.420 174.362 175.510 0.452 0.000 1.179 437 N CA -0.893 52.392 53.050 0.391 0.000 0.774 437 N CB 1.891 40.566 38.487 0.314 0.000 1.548 437 N HN 0.587 nan 8.380 nan 0.000 0.473 438 W N 2.337 123.756 121.300 0.198 0.000 2.376 438 W HA 0.672 5.333 4.660 0.001 0.000 0.312 438 W C -1.655 174.846 176.519 -0.030 0.000 1.060 438 W CA -0.502 56.897 57.345 0.090 0.000 1.221 438 W CB 0.930 30.315 29.460 -0.126 0.000 1.281 438 W HN 0.310 nan 8.180 nan 0.000 0.456 439 V N 8.261 127.798 119.914 -0.629 0.000 2.638 439 V HA 0.435 4.556 4.120 0.001 0.000 0.306 439 V C -0.818 174.531 176.094 -1.241 0.000 1.052 439 V CA -1.110 60.781 62.300 -0.681 0.000 0.885 439 V CB 1.571 33.076 31.823 -0.531 0.000 0.999 439 V HN 0.533 nan 8.190 nan 0.000 0.424 440 L N 5.198 125.901 121.223 -0.866 0.000 2.322 440 L HA 0.919 5.259 4.340 0.001 0.000 0.281 440 L C 0.189 176.915 176.870 -0.240 0.000 1.014 440 L CA 0.509 54.920 54.840 -0.715 0.000 0.815 440 L CB 1.788 43.351 42.059 -0.828 0.000 1.247 440 L HN 0.928 nan 8.230 nan 0.000 0.421 441 S N 1.317 117.012 115.700 -0.008 0.000 3.287 441 S HA 0.631 5.102 4.470 0.001 0.000 0.324 441 S C -0.305 174.451 174.600 0.261 0.000 1.205 441 S CA -0.027 58.265 58.200 0.153 0.000 1.020 441 S CB 1.105 64.434 63.200 0.215 0.000 1.398 441 S HN 0.756 nan 8.310 nan 0.000 0.679 442 T N -1.656 112.999 114.554 0.169 0.000 2.943 442 T HA 0.768 5.118 4.350 0.001 0.000 0.284 442 T C 1.421 176.129 174.700 0.013 0.000 1.015 442 T CA -0.280 61.842 62.100 0.037 0.000 1.042 442 T CB 1.098 69.926 68.868 -0.067 0.000 1.055 442 T HN 1.208 nan 8.240 nan 0.000 0.500 443 A N 1.276 124.066 122.820 -0.049 0.000 1.940 443 A HA 0.116 4.437 4.320 0.001 0.000 0.219 443 A C 2.596 180.145 177.584 -0.059 0.000 1.176 443 A CA 2.017 54.027 52.037 -0.045 0.000 0.631 443 A CB -1.562 17.399 19.000 -0.063 0.000 0.814 443 A HN 1.275 nan 8.150 nan 0.000 0.446 444 A N -0.051 122.730 122.820 -0.064 0.000 1.883 444 A HA -0.207 4.113 4.320 0.001 0.000 0.217 444 A C 1.651 179.205 177.584 -0.051 0.000 1.186 444 A CA 1.971 53.973 52.037 -0.059 0.000 0.624 444 A CB -0.525 18.439 19.000 -0.059 0.000 0.822 444 A HN 0.457 nan 8.150 nan 0.000 0.444 445 D N -1.206 119.175 120.400 -0.030 0.000 2.349 445 D HA 0.036 4.676 4.640 0.001 0.000 0.215 445 D C 1.679 177.943 176.300 -0.060 0.000 1.016 445 D CA 0.093 54.079 54.000 -0.023 0.000 0.870 445 D CB -0.182 40.630 40.800 0.020 0.000 0.917 445 D HN 0.399 nan 8.370 nan 0.000 0.524 446 M N 0.244 119.785 119.600 -0.098 0.000 2.108 446 M HA -0.302 4.179 4.480 0.001 0.000 0.257 446 M C 1.893 177.961 176.300 -0.387 0.000 1.071 446 M CA 1.669 56.795 55.300 -0.291 0.000 1.093 446 M CB 0.145 32.575 32.600 -0.285 0.000 1.345 446 M HN -0.075 nan 8.290 nan 0.000 0.403 447 Q N -0.543 119.118 119.800 -0.231 0.000 2.062 447 Q HA 0.001 4.341 4.340 0.001 0.000 0.196 447 Q C 1.878 177.792 176.000 -0.144 0.000 0.967 447 Q CA 2.027 57.712 55.803 -0.197 0.000 0.832 447 Q CB -0.887 27.769 28.738 -0.136 0.000 0.899 447 Q HN 0.613 nan 8.270 nan 0.000 0.442 448 G N -0.456 108.286 108.800 -0.098 0.000 2.422 448 G HA2 -0.201 3.759 3.960 0.001 0.000 0.218 448 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 448 G C 1.456 176.323 174.900 -0.054 0.000 1.146 448 G CA 1.097 46.159 45.100 -0.063 0.000 0.769 448 G HN 0.291 nan 8.290 nan 0.000 0.547 449 V N 0.537 120.419 119.914 -0.054 0.000 2.237 449 V HA -0.201 3.919 4.120 0.001 0.000 0.245 449 V C 2.997 179.075 176.094 -0.027 0.000 1.046 449 V CA 1.597 63.897 62.300 0.000 0.000 1.007 449 V CB -0.717 31.171 31.823 0.109 0.000 0.638 449 V HN 0.240 nan 8.190 nan 0.000 0.445 450 V N 0.087 119.914 119.914 -0.146 0.000 2.250 450 V HA -0.376 3.744 4.120 0.001 0.000 0.253 450 V C 2.594 178.650 176.094 -0.063 0.000 1.065 450 V CA 2.934 65.154 62.300 -0.132 0.000 1.039 450 V CB -1.123 30.543 31.823 -0.261 0.000 0.647 450 V HN 0.655 nan 8.190 nan 0.000 0.446 451 T N -0.828 113.684 114.554 -0.070 0.000 2.746 451 T HA -0.189 4.162 4.350 0.001 0.000 0.267 451 T C 1.650 176.338 174.700 -0.021 0.000 1.039 451 T CA 1.658 63.731 62.100 -0.045 0.000 1.142 451 T CB -0.371 68.468 68.868 -0.047 0.000 0.866 451 T HN 0.499 nan 8.240 nan 0.000 0.444 452 D N 0.658 121.048 120.400 -0.016 0.000 2.183 452 D HA 0.019 4.660 4.640 0.001 0.000 0.203 452 D C 2.343 178.652 176.300 0.015 0.000 0.969 452 D CA 0.879 54.877 54.000 -0.002 0.000 0.842 452 D CB -0.542 40.255 40.800 -0.004 0.000 0.957 452 D HN 0.477 nan 8.370 nan 0.000 0.484 453 G N 0.879 109.698 108.800 0.031 0.000 2.408 453 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 453 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 453 G C 1.520 176.486 174.900 0.109 0.000 1.150 453 G CA 0.280 45.420 45.100 0.068 0.000 0.776 453 G HN 0.181 nan 8.290 nan 0.000 0.542 454 M N 1.045 120.686 119.600 0.068 0.000 2.213 454 M HA 0.073 4.553 4.480 0.001 0.000 0.263 454 M C 2.275 178.643 176.300 0.113 0.000 1.062 454 M CA 1.366 56.716 55.300 0.083 0.000 1.105 454 M CB -0.044 32.539 32.600 -0.027 0.000 1.385 454 M HN 0.264 nan 8.290 nan 0.000 0.417 455 A N -1.002 121.848 122.820 0.050 0.000 2.327 455 A HA 0.153 4.474 4.320 0.001 0.000 0.228 455 A C 1.537 179.123 177.584 0.004 0.000 1.275 455 A CA 0.419 52.471 52.037 0.024 0.000 0.875 455 A CB -0.282 18.721 19.000 0.004 0.000 0.925 455 A HN 0.511 nan 8.150 nan 0.000 0.493 456 S N -0.905 114.797 115.700 0.003 0.000 2.505 456 S HA 0.461 4.931 4.470 0.001 0.000 0.216 456 S C 0.954 175.455 174.600 -0.165 0.000 1.018 456 S CA 0.464 58.628 58.200 -0.060 0.000 0.911 456 S CB 0.255 63.428 63.200 -0.047 0.000 0.818 456 S HN 1.670 nan 8.310 nan 0.000 0.497 457 G N 1.916 110.554 108.800 -0.270 0.000 2.733 457 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 457 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 457 G C 0.342 174.616 174.900 -1.044 0.000 1.373 457 G CA -0.246 44.494 45.100 -0.600 0.000 0.838 457 G HN 0.610 nan 8.290 nan 0.000 0.588 458 L N -1.336 119.107 121.223 -1.300 0.000 2.313 458 L HA 0.175 4.516 4.340 0.001 0.000 0.214 458 L C 2.027 178.681 176.870 -0.360 0.000 1.119 458 L CA 1.861 56.173 54.840 -0.880 0.000 0.809 458 L CB -0.210 41.578 42.059 -0.450 0.000 0.933 458 L HN 0.769 nan 8.230 nan 0.000 0.449 459 D N 1.203 121.426 120.400 -0.295 0.000 2.218 459 D HA -0.226 4.415 4.640 0.001 0.000 0.204 459 D C 1.442 177.659 176.300 -0.138 0.000 0.976 459 D CA 1.186 55.091 54.000 -0.157 0.000 0.853 459 D CB 0.136 40.860 40.800 -0.126 0.000 0.939 459 D HN 0.508 nan 8.370 nan 0.000 0.481 460 K N -0.028 120.252 120.400 -0.198 0.000 2.358 460 K HA 0.022 4.342 4.320 0.001 0.000 0.197 460 K C -0.283 176.240 176.600 -0.128 0.000 1.025 460 K CA -0.001 56.203 56.287 -0.140 0.000 1.104 460 K CB 0.821 33.239 32.500 -0.136 0.000 0.855 460 K HN -0.034 nan 8.250 nan 0.000 0.531 461 D N 0.507 120.794 120.400 -0.187 0.000 2.775 461 D HA -0.164 4.476 4.640 0.001 0.000 0.235 461 D C -0.874 175.420 176.300 -0.009 0.000 1.120 461 D CA 0.532 54.489 54.000 -0.071 0.000 0.708 461 D CB -2.118 38.708 40.800 0.044 0.000 1.084 461 D HN 0.279 nan 8.370 nan 0.000 0.434 462 Y N -2.211 118.040 120.300 -0.082 0.000 3.007 462 Y HA -0.261 4.289 4.550 0.001 0.000 0.212 462 Y C 0.689 176.556 175.900 -0.055 0.000 1.180 462 Y CA 0.553 58.594 58.100 -0.099 0.000 1.076 462 Y CB -1.351 37.008 38.460 -0.168 0.000 1.254 462 Y HN 0.440 nan 8.280 nan 0.000 0.534 463 L N 0.757 121.986 121.223 0.010 0.000 2.406 463 L HA 0.336 4.676 4.340 0.001 0.000 0.272 463 L C 0.011 176.848 176.870 -0.055 0.000 0.980 463 L CA -1.033 53.785 54.840 -0.036 0.000 0.831 463 L CB 1.626 43.604 42.059 -0.135 0.000 1.253 463 L HN 0.154 nan 8.230 nan 0.000 0.406 464 K N 6.115 126.494 120.400 -0.035 0.000 2.378 464 K HA 0.311 4.631 4.320 0.001 0.000 0.288 464 K C -2.396 174.181 176.600 -0.039 0.000 1.057 464 K CA -1.146 55.123 56.287 -0.030 0.000 0.971 464 K CB 0.761 33.253 32.500 -0.013 0.000 0.975 464 K HN 0.167 nan 8.250 nan 0.000 0.475 465 P HA 0.020 nan 4.420 nan 0.000 0.268 465 P C -1.062 176.237 177.300 -0.001 0.000 1.205 465 P CA 0.250 63.339 63.100 -0.019 0.000 0.771 465 P CB 0.501 32.196 31.700 -0.009 0.000 0.858 466 D N -0.644 119.765 120.400 0.015 0.000 2.981 466 D HA -0.155 4.486 4.640 0.001 0.000 0.223 466 D C -0.275 176.038 176.300 0.023 0.000 1.151 466 D CA 0.944 54.960 54.000 0.026 0.000 0.827 466 D CB -1.235 39.578 40.800 0.021 0.000 1.101 466 D HN 0.442 nan 8.370 nan 0.000 0.426 467 D N 0.394 120.804 120.400 0.016 0.000 2.346 467 D HA 0.112 4.752 4.640 0.001 0.000 0.260 467 D C 1.424 177.746 176.300 0.036 0.000 1.252 467 D CA 0.485 54.496 54.000 0.018 0.000 0.895 467 D CB 0.830 41.635 40.800 0.007 0.000 1.097 467 D HN 0.161 nan 8.370 nan 0.000 0.489 468 S N 3.943 119.665 115.700 0.036 0.000 2.453 468 S HA -0.115 4.356 4.470 0.001 0.000 0.231 468 S C 1.658 176.288 174.600 0.050 0.000 1.005 468 S CA 0.413 58.639 58.200 0.043 0.000 0.949 468 S CB 0.098 63.319 63.200 0.035 0.000 0.774 468 S HN 0.473 nan 8.310 nan 0.000 0.510 469 R N 0.752 121.282 120.500 0.049 0.000 2.115 469 R HA 0.128 4.468 4.340 0.001 0.000 0.230 469 R C 0.049 176.393 176.300 0.073 0.000 1.111 469 R CA 0.650 56.785 56.100 0.059 0.000 0.976 469 R CB -0.412 29.920 30.300 0.053 0.000 0.870 469 R HN 0.286 nan 8.270 nan 0.000 0.445 470 V N 2.412 122.370 119.914 0.073 0.000 2.439 470 V HA 0.002 4.122 4.120 0.001 0.000 0.271 470 V C 1.448 177.585 176.094 0.072 0.000 1.040 470 V CA 0.335 62.682 62.300 0.077 0.000 1.002 470 V CB 1.008 32.881 31.823 0.084 0.000 1.000 470 V HN 0.238 nan 8.190 nan 0.000 0.477 471 I N 3.691 124.265 120.570 0.008 0.000 2.928 471 I HA 0.235 4.406 4.170 0.001 0.000 0.266 471 I C 1.002 177.086 176.117 -0.055 0.000 1.234 471 I CA 0.999 62.276 61.300 -0.038 0.000 1.483 471 I CB 0.029 37.940 38.000 -0.149 0.000 1.097 471 I HN 0.768 nan 8.210 nan 0.000 0.455 472 A N 0.256 123.057 122.820 -0.032 0.000 2.550 472 A HA 0.606 4.926 4.320 0.001 0.000 0.295 472 A C -1.398 176.237 177.584 0.085 0.000 1.001 472 A CA -0.651 51.384 52.037 -0.002 0.000 0.660 472 A CB 0.633 19.598 19.000 -0.059 0.000 1.308 472 A HN 0.459 nan 8.150 nan 0.000 0.426 473 H N -1.762 117.380 119.070 0.120 0.000 3.024 473 H HA 0.765 5.322 4.556 0.001 0.000 0.324 473 H C -0.153 175.287 175.328 0.186 0.000 1.347 473 H CA -0.253 55.882 56.048 0.146 0.000 1.182 473 H CB 0.525 30.319 29.762 0.054 0.000 1.889 473 H HN 1.203 nan 8.280 nan 0.000 0.528 474 T N -1.120 113.604 114.554 0.284 0.000 2.867 474 T HA 0.530 4.880 4.350 0.001 0.000 0.286 474 T C 0.027 174.916 174.700 0.316 0.000 1.022 474 T CA -1.084 61.143 62.100 0.213 0.000 0.933 474 T CB 0.989 69.990 68.868 0.220 0.000 1.280 474 T HN 0.665 nan 8.240 nan 0.000 0.566 475 K N -0.431 120.112 120.400 0.238 0.000 2.132 475 K HA 0.584 4.905 4.320 0.001 0.000 0.241 475 K C -0.642 176.101 176.600 0.238 0.000 1.000 475 K CA -0.986 55.441 56.287 0.233 0.000 0.911 475 K CB 0.657 33.256 32.500 0.165 0.000 1.093 475 K HN 0.383 nan 8.250 nan 0.000 0.460 476 L N 2.531 123.890 121.223 0.226 0.000 2.367 476 L HA 0.316 4.656 4.340 0.001 0.000 0.275 476 L C -0.590 176.419 176.870 0.231 0.000 1.129 476 L CA 0.265 55.265 54.840 0.267 0.000 0.839 476 L CB 0.136 42.365 42.059 0.284 0.000 1.133 476 L HN 0.536 nan 8.230 nan 0.000 0.453 477 I N 1.409 122.138 120.570 0.264 0.000 2.828 477 I HA 0.888 5.059 4.170 0.001 0.000 0.302 477 I C 0.205 176.455 176.117 0.222 0.000 1.101 477 I CA -0.757 60.676 61.300 0.222 0.000 1.031 477 I CB 1.905 40.044 38.000 0.233 0.000 1.231 477 I HN 0.605 nan 8.210 nan 0.000 0.427 478 G N 1.727 110.564 108.800 0.061 0.000 2.531 478 G HA2 0.541 4.501 3.960 0.001 0.000 0.313 478 G HA3 0.541 4.501 3.960 0.001 0.000 0.313 478 G C -0.330 174.264 174.900 -0.510 0.000 1.238 478 G CA -0.568 44.427 45.100 -0.175 0.000 0.994 478 G HN 0.922 nan 8.290 nan 0.000 0.493 479 S N -1.430 113.649 115.700 -1.034 0.000 2.573 479 S HA 0.403 4.874 4.470 0.001 0.000 0.277 479 S C 1.312 175.775 174.600 -0.229 0.000 1.346 479 S CA 0.520 58.245 58.200 -0.791 0.000 1.034 479 S CB 0.910 63.821 63.200 -0.481 0.000 0.879 479 S HN 2.369 nan 8.310 nan 0.000 0.528 480 G N 0.622 109.387 108.800 -0.059 0.000 2.221 480 G HA2 -0.199 3.761 3.960 0.001 0.000 0.265 480 G HA3 -0.199 3.761 3.960 0.001 0.000 0.265 480 G C -0.300 174.606 174.900 0.011 0.000 1.041 480 G CA 0.418 45.513 45.100 -0.009 0.000 0.807 480 G HN 0.854 nan 8.290 nan 0.000 0.502 481 E N -1.311 118.918 120.200 0.048 0.000 2.392 481 E HA 0.745 5.095 4.350 0.001 0.000 0.269 481 E C -0.555 176.106 176.600 0.101 0.000 0.924 481 E CA -1.168 55.272 56.400 0.067 0.000 0.784 481 E CB 1.839 31.579 29.700 0.066 0.000 1.292 481 E HN 0.067 nan 8.360 nan 0.000 0.447 482 K N 1.233 121.680 120.400 0.079 0.000 2.535 482 K HA 0.378 4.699 4.320 0.001 0.000 0.251 482 K C -2.080 174.555 176.600 0.057 0.000 0.942 482 K CA -0.397 55.929 56.287 0.066 0.000 0.798 482 K CB 1.700 34.221 32.500 0.035 0.000 1.267 482 K HN 0.415 nan 8.250 nan 0.000 0.434 483 D N 0.509 120.943 120.400 0.056 0.000 2.566 483 D HA 0.685 5.326 4.640 0.001 0.000 0.254 483 D C -1.495 174.808 176.300 0.005 0.000 1.090 483 D CA -0.153 53.875 54.000 0.047 0.000 1.034 483 D CB 2.077 42.930 40.800 0.088 0.000 1.434 483 D HN 0.395 nan 8.370 nan 0.000 0.509 484 S N 0.073 115.769 115.700 -0.007 0.000 2.596 484 S HA 0.763 5.234 4.470 0.001 0.000 0.270 484 S C -2.087 172.492 174.600 -0.035 0.000 1.155 484 S CA -0.560 57.611 58.200 -0.048 0.000 0.827 484 S CB 1.296 64.462 63.200 -0.057 0.000 1.130 484 S HN 0.468 nan 8.310 nan 0.000 0.467 485 V N 1.964 121.848 119.914 -0.051 0.000 2.950 485 V HA 0.667 4.787 4.120 0.001 0.000 0.295 485 V C -1.350 174.754 176.094 0.017 0.000 1.297 485 V CA -0.112 62.188 62.300 -0.000 0.000 0.962 485 V CB 2.157 34.008 31.823 0.046 0.000 1.081 485 V HN 1.026 nan 8.190 nan 0.000 0.432 486 T N 7.474 122.044 114.554 0.027 0.000 2.809 486 T HA 0.693 5.043 4.350 0.001 0.000 0.284 486 T C -0.747 173.988 174.700 0.057 0.000 0.992 486 T CA -0.110 61.973 62.100 -0.029 0.000 0.957 486 T CB 0.565 69.386 68.868 -0.078 0.000 0.942 486 T HN 0.607 nan 8.240 nan 0.000 0.439 487 F N 0.286 120.254 119.950 0.030 0.000 2.523 487 F HA 0.667 5.194 4.527 0.001 0.000 0.329 487 F C 0.156 175.981 175.800 0.042 0.000 1.061 487 F CA -1.447 56.572 58.000 0.031 0.000 0.967 487 F CB 0.749 39.768 39.000 0.032 0.000 1.218 487 F HN 0.214 nan 8.300 nan 0.000 0.480 488 D N 1.433 121.905 120.400 0.120 0.000 2.401 488 D HA 0.044 4.685 4.640 0.001 0.000 0.254 488 D C 0.697 177.033 176.300 0.060 0.000 1.192 488 D CA 0.326 54.357 54.000 0.051 0.000 0.885 488 D CB 1.892 42.738 40.800 0.077 0.000 1.147 488 D HN 0.526 nan 8.370 nan 0.000 0.478 489 V N 3.087 122.967 119.914 -0.057 0.000 3.573 489 V HA -0.122 3.999 4.120 0.001 0.000 0.270 489 V C 1.840 177.890 176.094 -0.073 0.000 1.221 489 V CA 1.150 63.368 62.300 -0.137 0.000 1.163 489 V CB -0.117 31.453 31.823 -0.421 0.000 0.847 489 V HN 0.554 nan 8.190 nan 0.000 0.468 490 S N -1.602 114.089 115.700 -0.014 0.000 2.575 490 S HA 0.096 4.566 4.470 0.001 0.000 0.215 490 S C 1.498 176.114 174.600 0.027 0.000 0.966 490 S CA -0.038 58.164 58.200 0.003 0.000 0.911 490 S CB -0.134 63.073 63.200 0.012 0.000 0.780 490 S HN 0.517 nan 8.310 nan 0.000 0.514 491 K N 0.660 121.084 120.400 0.041 0.000 2.444 491 K HA 0.326 4.646 4.320 0.001 0.000 0.193 491 K C -0.241 176.377 176.600 0.030 0.000 1.024 491 K CA 0.169 56.489 56.287 0.055 0.000 1.077 491 K CB 0.009 32.561 32.500 0.087 0.000 0.833 491 K HN 0.434 nan 8.250 nan 0.000 0.517 492 L N 0.347 121.568 121.223 -0.004 0.000 2.309 492 L HA 0.441 4.782 4.340 0.001 0.000 0.261 492 L C -0.857 176.090 176.870 0.128 0.000 1.021 492 L CA -1.210 53.620 54.840 -0.016 0.000 0.823 492 L CB 1.895 43.747 42.059 -0.345 0.000 1.366 492 L HN -0.186 nan 8.230 nan 0.000 0.423 493 K N -0.750 119.821 120.400 0.285 0.000 2.409 493 K HA 0.496 4.816 4.320 0.001 0.000 0.252 493 K C -1.279 175.429 176.600 0.181 0.000 1.036 493 K CA -1.036 55.351 56.287 0.165 0.000 0.871 493 K CB 1.043 33.614 32.500 0.118 0.000 1.374 493 K HN 0.536 nan 8.250 nan 0.000 0.459 494 E N -0.086 120.175 120.200 0.101 0.000 2.349 494 E HA 0.405 4.755 4.350 0.001 0.000 0.265 494 E C 0.074 176.707 176.600 0.055 0.000 1.064 494 E CA -0.661 55.788 56.400 0.082 0.000 0.886 494 E CB 0.500 30.232 29.700 0.053 0.000 1.036 494 E HN 0.723 nan 8.360 nan 0.000 0.413 495 G N 1.534 110.356 108.800 0.037 0.000 2.333 495 G HA2 -0.312 3.648 3.960 0.001 0.000 0.296 495 G HA3 -0.312 3.648 3.960 0.001 0.000 0.296 495 G C -0.311 174.562 174.900 -0.045 0.000 1.059 495 G CA 0.819 45.919 45.100 -0.000 0.000 1.050 495 G HN 0.753 nan 8.290 nan 0.000 0.508 496 E N -0.599 119.541 120.200 -0.099 0.000 2.321 496 E HA 0.488 4.838 4.350 0.001 0.000 0.281 496 E C -0.387 175.942 176.600 -0.453 0.000 0.910 496 E CA -0.835 55.392 56.400 -0.289 0.000 0.770 496 E CB 0.998 30.497 29.700 -0.335 0.000 1.225 496 E HN 0.037 nan 8.360 nan 0.000 0.417 497 Q N 2.969 122.523 119.800 -0.409 0.000 2.279 497 Q HA 0.266 4.607 4.340 0.001 0.000 0.256 497 Q C -1.396 174.351 176.000 -0.422 0.000 0.937 497 Q CA 0.005 55.633 55.803 -0.291 0.000 0.933 497 Q CB 0.588 29.233 28.738 -0.155 0.000 1.189 497 Q HN 0.532 nan 8.270 nan 0.000 0.417 498 Y N 1.922 122.238 120.300 0.027 0.000 2.562 498 Y HA 0.597 5.147 4.550 0.001 0.000 0.343 498 Y C 0.399 176.321 175.900 0.038 0.000 1.025 498 Y CA -0.755 57.363 58.100 0.031 0.000 1.082 498 Y CB 1.666 40.150 38.460 0.041 0.000 1.264 498 Y HN 0.399 nan 8.280 nan 0.000 0.478 499 M N 2.685 122.419 119.600 0.224 0.000 2.578 499 M HA 0.444 4.925 4.480 0.001 0.000 0.276 499 M C -1.611 174.738 176.300 0.082 0.000 1.245 499 M CA -0.725 54.651 55.300 0.126 0.000 0.871 499 M CB 2.695 35.360 32.600 0.109 0.000 1.722 499 M HN 0.632 nan 8.290 nan 0.000 0.473 500 F N 0.850 120.712 119.950 -0.146 0.000 2.538 500 F HA 1.003 5.531 4.527 0.001 0.000 0.325 500 F C -1.220 174.470 175.800 -0.182 0.000 1.066 500 F CA -0.899 56.706 58.000 -0.659 0.000 0.946 500 F CB 1.554 39.905 39.000 -1.082 0.000 1.199 500 F HN 0.573 nan 8.300 nan 0.000 0.473 501 F N 0.007 120.031 119.950 0.124 0.000 2.799 501 F HA 0.540 5.068 4.527 0.001 0.000 0.316 501 F C -1.507 174.459 175.800 0.276 0.000 1.155 501 F CA -1.880 56.259 58.000 0.231 0.000 0.916 501 F CB 0.363 39.389 39.000 0.044 0.000 1.294 501 F HN 0.886 nan 8.300 nan 0.000 0.447 502 C N 1.279 120.845 119.300 0.444 0.000 2.376 502 C HA 0.702 5.163 4.460 0.001 0.000 0.335 502 C C 1.284 176.503 174.990 0.381 0.000 1.229 502 C CA 0.581 59.811 59.018 0.354 0.000 1.867 502 C CB 0.999 28.885 27.740 0.243 0.000 2.319 502 C HN 1.098 nan 8.230 nan 0.000 0.515 503 T N 1.711 116.462 114.554 0.328 0.000 3.144 503 T HA 0.161 4.511 4.350 0.001 0.000 0.249 503 T C 0.223 174.941 174.700 0.030 0.000 1.089 503 T CA -0.175 62.064 62.100 0.231 0.000 0.989 503 T CB -0.422 68.585 68.868 0.232 0.000 0.992 503 T HN 0.681 nan 8.240 nan 0.000 0.540 504 F N 3.622 123.484 119.950 -0.146 0.000 2.578 504 F HA 0.298 4.826 4.527 0.001 0.000 0.376 504 F C -2.227 173.230 175.800 -0.572 0.000 1.085 504 F CA -2.519 55.169 58.000 -0.519 0.000 1.260 504 F CB 0.417 39.068 39.000 -0.581 0.000 1.095 504 F HN -0.039 nan 8.300 nan 0.000 0.573 505 P HA 0.010 nan 4.420 nan 0.000 0.257 505 P C 0.314 177.666 177.300 0.087 0.000 1.162 505 P CA 1.796 64.707 63.100 -0.314 0.000 0.762 505 P CB 0.142 31.572 31.700 -0.449 0.000 0.753 506 G N 2.525 111.388 108.800 0.104 0.000 2.148 506 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 506 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 506 G C 0.739 175.812 174.900 0.289 0.000 0.981 506 G CA 0.076 45.282 45.100 0.176 0.000 0.670 506 G HN 0.741 nan 8.290 nan 0.000 0.528 507 H N -0.290 118.813 119.070 0.055 0.000 2.740 507 H HA 0.114 4.670 4.556 0.001 0.000 0.265 507 H C 2.653 177.991 175.328 0.018 0.000 0.978 507 H CA 0.697 56.764 56.048 0.032 0.000 1.198 507 H CB 0.461 30.259 29.762 0.060 0.000 1.467 507 H HN 0.586 nan 8.280 nan 0.000 0.511 508 S N 1.035 116.825 115.700 0.151 0.000 2.402 508 S HA -0.099 4.371 4.470 0.001 0.000 0.229 508 S C 2.295 176.914 174.600 0.032 0.000 1.021 508 S CA 0.701 58.956 58.200 0.091 0.000 0.974 508 S CB -0.122 63.076 63.200 -0.004 0.000 0.800 508 S HN 0.376 nan 8.310 nan 0.000 0.484 509 A N 1.743 124.570 122.820 0.012 0.000 1.930 509 A HA 0.152 4.473 4.320 0.001 0.000 0.217 509 A C 2.192 179.764 177.584 -0.019 0.000 1.175 509 A CA 1.194 53.223 52.037 -0.014 0.000 0.627 509 A CB -0.477 18.512 19.000 -0.017 0.000 0.815 509 A HN 0.474 nan 8.150 nan 0.000 0.443 510 L N -0.800 120.406 121.223 -0.028 0.000 2.056 510 L HA 0.117 4.458 4.340 0.001 0.000 0.202 510 L C 1.468 178.318 176.870 -0.033 0.000 1.086 510 L CA 0.955 55.765 54.840 -0.050 0.000 0.758 510 L CB -1.632 40.365 42.059 -0.104 0.000 0.912 510 L HN 0.386 nan 8.230 nan 0.000 0.446 511 M N 2.297 121.860 119.600 -0.063 0.000 3.102 511 M HA 0.050 4.531 4.480 0.001 0.000 0.269 511 M C -0.604 175.791 176.300 0.159 0.000 1.551 511 M CA 0.399 55.639 55.300 -0.099 0.000 1.629 511 M CB -0.922 31.438 32.600 -0.401 0.000 1.324 511 M HN 0.173 nan 8.290 nan 0.000 0.509 512 K N 0.377 120.871 120.400 0.158 0.000 2.625 512 K HA 0.900 5.220 4.320 0.001 0.000 0.284 512 K C -0.881 175.502 176.600 -0.362 0.000 0.984 512 K CA -0.864 55.398 56.287 -0.041 0.000 0.865 512 K CB 0.954 33.455 32.500 0.003 0.000 1.468 512 K HN 0.356 nan 8.250 nan 0.000 0.407 513 G N -0.150 108.040 108.800 -1.017 0.000 2.646 513 G HA2 0.571 4.532 3.960 0.001 0.000 0.291 513 G HA3 0.571 4.532 3.960 0.001 0.000 0.291 513 G C -1.271 173.196 174.900 -0.723 0.000 1.445 513 G CA -0.481 44.102 45.100 -0.862 0.000 0.814 513 G HN 0.922 nan 8.290 nan 0.000 0.495 514 T N -1.419 113.016 114.554 -0.199 0.000 2.899 514 T HA 0.681 5.032 4.350 0.001 0.000 0.284 514 T C -0.045 174.803 174.700 0.246 0.000 1.004 514 T CA -0.579 61.535 62.100 0.022 0.000 1.043 514 T CB 1.805 70.704 68.868 0.051 0.000 1.013 514 T HN 0.976 nan 8.240 nan 0.000 0.518 515 L N 0.757 122.164 121.223 0.307 0.000 2.386 515 L HA 0.775 5.116 4.340 0.001 0.000 0.271 515 L C -0.783 176.258 176.870 0.285 0.000 0.993 515 L CA -0.353 54.702 54.840 0.358 0.000 0.819 515 L CB 2.398 44.703 42.059 0.410 0.000 1.294 515 L HN 0.908 nan 8.230 nan 0.000 0.414 516 T N 4.847 119.537 114.554 0.227 0.000 2.971 516 T HA 0.405 4.756 4.350 0.001 0.000 0.304 516 T C -0.664 174.114 174.700 0.131 0.000 1.038 516 T CA -0.498 61.720 62.100 0.196 0.000 1.007 516 T CB 1.006 69.974 68.868 0.166 0.000 1.055 516 T HN 0.593 nan 8.240 nan 0.000 0.451 517 L N 4.164 125.448 121.223 0.101 0.000 2.540 517 L HA 0.262 4.603 4.340 0.001 0.000 0.276 517 L C 0.653 177.555 176.870 0.053 0.000 1.212 517 L CA -0.108 54.748 54.840 0.027 0.000 0.893 517 L CB 0.520 42.592 42.059 0.020 0.000 1.138 517 L HN 0.531 nan 8.230 nan 0.000 0.491 518 K N 0.000 120.431 120.400 0.051 0.000 2.780 518 K HA 0.000 4.321 4.320 0.001 0.000 0.191 518 K CA 0.000 56.324 56.287 0.062 0.000 0.838 518 K CB 0.000 32.547 32.500 0.079 0.000 1.064 518 K HN 0.000 nan 8.250 nan 0.000 0.543