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 1o23_1_C DATA FIRST_RESID 403 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.728 174.700 0.047 0.000 1.109 403 T CA 0.000 62.122 62.100 0.036 0.000 1.349 403 T CB 0.000 68.887 68.868 0.032 0.000 0.612 404 E N 2.847 123.078 120.200 0.053 0.000 1.932 404 E HA 0.313 4.664 4.350 0.001 0.000 0.275 404 E C 0.211 176.863 176.600 0.085 0.000 1.159 404 E CA -0.235 56.212 56.400 0.079 0.000 0.905 404 E CB 0.483 30.229 29.700 0.077 0.000 1.059 404 E HN 0.374 nan 8.360 nan 0.000 0.400 405 L N 1.899 123.175 121.223 0.089 0.000 2.479 405 L HA 0.242 4.583 4.340 0.001 0.000 0.248 405 L C 1.098 177.979 176.870 0.019 0.000 1.205 405 L CA -0.326 54.532 54.840 0.029 0.000 0.817 405 L CB 0.362 42.403 42.059 -0.029 0.000 1.162 405 L HN 0.476 nan 8.230 nan 0.000 0.486 406 T N -3.476 111.027 114.554 -0.085 0.000 2.945 406 T HA 0.223 4.574 4.350 0.001 0.000 0.286 406 T C 0.673 175.135 174.700 -0.396 0.000 1.025 406 T CA -0.888 61.147 62.100 -0.110 0.000 1.039 406 T CB 1.879 70.728 68.868 -0.031 0.000 1.068 406 T HN 0.623 nan 8.240 nan 0.000 0.497 407 K N -0.116 120.069 120.400 -0.358 0.000 2.074 407 K HA -0.154 4.167 4.320 0.001 0.000 0.209 407 K C 1.992 178.427 176.600 -0.275 0.000 1.048 407 K CA 1.880 57.922 56.287 -0.407 0.000 0.926 407 K CB -0.577 31.932 32.500 0.016 0.000 0.713 407 K HN 0.737 nan 8.250 nan 0.000 0.444 408 c N 0.710 119.216 118.600 -0.155 0.000 2.466 408 c HA -0.001 4.569 4.570 0.001 0.000 0.278 408 c C 2.366 176.392 174.090 -0.107 0.000 1.288 408 c CA 0.717 56.957 56.329 -0.148 0.000 1.722 408 c CB -0.523 42.006 42.510 0.033 0.000 2.017 408 c HN 0.514 nan 8.230 nan 0.000 0.488 409 K N 0.519 120.892 120.400 -0.045 0.000 2.057 409 K HA -0.124 4.197 4.320 0.001 0.000 0.207 409 K C 1.856 178.408 176.600 -0.080 0.000 1.049 409 K CA 1.234 57.522 56.287 0.001 0.000 0.931 409 K CB -0.316 32.169 32.500 -0.025 0.000 0.714 409 K HN 0.319 nan 8.250 nan 0.000 0.440 410 V N 1.021 120.805 119.914 -0.217 0.000 2.261 410 V HA -0.271 3.850 4.120 0.001 0.000 0.246 410 V C 2.080 178.065 176.094 -0.182 0.000 1.047 410 V CA 2.063 64.223 62.300 -0.233 0.000 1.015 410 V CB -0.465 31.105 31.823 -0.422 0.000 0.642 410 V HN 0.281 nan 8.190 nan 0.000 0.446 411 S N -0.930 114.626 115.700 -0.239 0.000 2.374 411 S HA -0.244 4.227 4.470 0.001 0.000 0.227 411 S C 1.858 176.312 174.600 -0.244 0.000 1.037 411 S CA 1.618 59.672 58.200 -0.244 0.000 1.024 411 S CB -0.481 62.519 63.200 -0.333 0.000 0.861 411 S HN 0.668 nan 8.310 nan 0.000 0.456 412 H N 1.100 120.147 119.070 -0.038 0.000 2.395 412 H HA 0.228 4.785 4.556 0.001 0.000 0.299 412 H C 2.504 177.813 175.328 -0.033 0.000 1.070 412 H CA 1.077 57.108 56.048 -0.028 0.000 1.356 412 H CB -0.709 29.037 29.762 -0.026 0.000 1.401 412 H HN 0.447 nan 8.280 nan 0.000 0.524 413 A N 1.748 124.597 122.820 0.049 0.000 1.902 413 A HA -0.084 4.237 4.320 0.001 0.000 0.217 413 A C 2.221 179.798 177.584 -0.012 0.000 1.181 413 A CA 1.388 53.434 52.037 0.016 0.000 0.623 413 A CB -0.782 18.216 19.000 -0.004 0.000 0.818 413 A HN 0.484 nan 8.150 nan 0.000 0.443 414 I N -4.509 116.036 120.570 -0.042 0.000 3.806 414 I HA 0.135 4.306 4.170 0.001 0.000 0.321 414 I C 1.103 177.178 176.117 -0.071 0.000 1.315 414 I CA -0.122 61.135 61.300 -0.072 0.000 1.148 414 I CB -0.005 37.928 38.000 -0.113 0.000 1.028 414 I HN -0.097 nan 8.210 nan 0.000 0.415 415 K N 1.825 122.210 120.400 -0.025 0.000 2.077 415 K HA -0.290 4.031 4.320 0.001 0.000 0.213 415 K C 1.405 178.001 176.600 -0.008 0.000 1.051 415 K CA 2.349 58.636 56.287 0.001 0.000 0.929 415 K CB -0.619 31.902 32.500 0.035 0.000 0.715 415 K HN 0.497 nan 8.250 nan 0.000 0.451 416 D N 0.463 120.847 120.400 -0.027 0.000 2.311 416 D HA -0.119 4.522 4.640 0.001 0.000 0.212 416 D C 1.489 177.761 176.300 -0.047 0.000 0.972 416 D CA 0.417 54.399 54.000 -0.031 0.000 0.887 416 D CB 0.009 40.778 40.800 -0.051 0.000 0.915 416 D HN 0.206 nan 8.370 nan 0.000 0.497 417 I N -0.269 120.240 120.570 -0.102 0.000 3.793 417 I HA -0.016 4.155 4.170 0.001 0.000 0.315 417 I C 0.037 176.183 176.117 0.048 0.000 1.275 417 I CA -0.161 61.058 61.300 -0.134 0.000 1.214 417 I CB 0.081 37.831 38.000 -0.418 0.000 1.018 417 I HN -0.116 nan 8.210 nan 0.000 0.439 418 D N 1.049 121.493 120.400 0.074 0.000 2.417 418 D HA 0.145 4.785 4.640 0.001 0.000 0.250 418 D C 1.187 177.581 176.300 0.156 0.000 1.166 418 D CA 1.303 55.386 54.000 0.138 0.000 0.881 418 D CB 0.832 41.689 40.800 0.094 0.000 1.164 418 D HN 0.456 nan 8.370 nan 0.000 0.467 419 G N 3.357 112.263 108.800 0.176 0.000 2.184 419 G HA2 -0.336 3.624 3.960 0.001 0.000 0.264 419 G HA3 -0.336 3.624 3.960 0.001 0.000 0.264 419 G C 0.320 175.303 174.900 0.139 0.000 0.975 419 G CA 0.461 45.638 45.100 0.128 0.000 0.642 419 G HN 0.622 nan 8.290 nan 0.000 0.536 420 Y N 0.903 121.254 120.300 0.085 0.000 2.465 420 Y HA 0.374 4.925 4.550 0.001 0.000 0.331 420 Y C 1.305 177.252 175.900 0.078 0.000 1.102 420 Y CA 1.008 59.149 58.100 0.068 0.000 1.358 420 Y CB 0.649 39.142 38.460 0.056 0.000 1.213 420 Y HN 0.416 nan 8.280 nan 0.000 0.525 421 Q N 4.272 123.977 119.800 -0.158 0.000 2.494 421 Q HA -0.234 4.106 4.340 0.001 0.000 0.266 421 Q C 0.849 176.857 176.000 0.013 0.000 1.053 421 Q CA 1.542 57.323 55.803 -0.036 0.000 1.029 421 Q CB -1.509 27.329 28.738 0.167 0.000 1.423 421 Q HN 1.423 nan 8.270 nan 0.000 0.516 422 G N -1.650 107.157 108.800 0.011 0.000 2.184 422 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 422 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 422 G C 0.044 174.960 174.900 0.027 0.000 0.975 422 G CA 0.129 45.242 45.100 0.020 0.000 0.642 422 G HN 0.458 nan 8.290 nan 0.000 0.536 423 I N 2.552 123.144 120.570 0.036 0.000 2.352 423 I HA 0.401 4.572 4.170 0.001 0.000 0.290 423 I C 1.296 177.469 176.117 0.094 0.000 1.036 423 I CA -0.542 60.732 61.300 -0.043 0.000 1.336 423 I CB 0.488 38.330 38.000 -0.262 0.000 1.407 423 I HN 0.391 nan 8.210 nan 0.000 0.497 424 S N 6.379 122.120 115.700 0.067 0.000 2.655 424 S HA 0.416 4.886 4.470 0.001 0.000 0.265 424 S C 1.243 175.959 174.600 0.194 0.000 1.240 424 S CA -0.733 57.543 58.200 0.126 0.000 0.986 424 S CB 1.293 64.548 63.200 0.091 0.000 0.985 424 S HN 0.543 nan 8.310 nan 0.000 0.562 425 L N 0.314 121.645 121.223 0.180 0.000 2.083 425 L HA -0.092 4.248 4.340 0.001 0.000 0.209 425 L C 2.346 179.317 176.870 0.167 0.000 1.083 425 L CA 1.034 55.985 54.840 0.185 0.000 0.752 425 L CB -0.758 41.361 42.059 0.101 0.000 0.899 425 L HN 0.698 nan 8.230 nan 0.000 0.433 426 L N -0.434 120.874 121.223 0.141 0.000 1.994 426 L HA -0.229 4.112 4.340 0.001 0.000 0.208 426 L C 2.471 179.399 176.870 0.097 0.000 1.071 426 L CA 1.520 56.462 54.840 0.171 0.000 0.745 426 L CB -0.638 41.527 42.059 0.177 0.000 0.892 426 L HN 0.275 nan 8.230 nan 0.000 0.431 427 E N -0.641 119.584 120.200 0.042 0.000 2.118 427 E HA -0.257 4.094 4.350 0.001 0.000 0.195 427 E C 2.054 178.550 176.600 -0.174 0.000 0.992 427 E CA 1.696 58.058 56.400 -0.063 0.000 0.804 427 E CB -0.189 29.486 29.700 -0.041 0.000 0.741 427 E HN 0.460 nan 8.360 nan 0.000 0.458 428 W N 0.615 121.861 121.300 -0.090 0.000 2.381 428 W HA -0.113 4.547 4.660 0.001 0.000 0.301 428 W C 2.592 179.017 176.519 -0.156 0.000 1.205 428 W CA 0.919 58.170 57.345 -0.156 0.000 1.285 428 W CB -0.170 29.212 29.460 -0.129 0.000 1.133 428 W HN 0.081 nan 8.180 nan 0.000 0.521 429 A N -0.585 122.319 122.820 0.140 0.000 1.883 429 A HA -0.315 4.006 4.320 0.001 0.000 0.217 429 A C 1.922 179.416 177.584 -0.150 0.000 1.186 429 A CA 1.877 54.013 52.037 0.165 0.000 0.624 429 A CB -1.619 17.548 19.000 0.279 0.000 0.822 429 A HN 0.471 nan 8.150 nan 0.000 0.444 430 c N -1.057 117.113 118.600 -0.718 0.000 2.436 430 c HA -0.076 4.495 4.570 0.001 0.000 0.277 430 c C 2.674 176.414 174.090 -0.584 0.000 1.241 430 c CA 1.416 56.790 56.329 -1.592 0.000 1.721 430 c CB -1.438 40.201 42.510 -1.451 0.000 2.043 430 c HN 0.416 nan 8.230 nan 0.000 0.472 431 V N 1.323 121.070 119.914 -0.277 0.000 2.255 431 V HA -0.220 3.900 4.120 0.001 0.000 0.247 431 V C 2.520 178.597 176.094 -0.029 0.000 1.051 431 V CA 2.447 64.692 62.300 -0.092 0.000 1.018 431 V CB -0.735 30.954 31.823 -0.223 0.000 0.641 431 V HN 0.621 nan 8.190 nan 0.000 0.445 432 L N -1.191 120.026 121.223 -0.010 0.000 2.131 432 L HA -0.194 4.146 4.340 0.001 0.000 0.210 432 L C 2.365 179.134 176.870 -0.168 0.000 1.092 432 L CA 1.750 56.573 54.840 -0.029 0.000 0.759 432 L CB -0.629 41.433 42.059 0.006 0.000 0.903 432 L HN 0.389 nan 8.230 nan 0.000 0.435 433 F N 0.506 120.182 119.950 -0.457 0.000 2.102 433 F HA -0.227 4.301 4.527 0.001 0.000 0.298 433 F C 2.422 177.893 175.800 -0.549 0.000 1.105 433 F CA 1.822 59.275 58.000 -0.912 0.000 1.239 433 F CB -0.253 38.214 39.000 -0.889 0.000 0.991 433 F HN 0.070 nan 8.300 nan 0.000 0.474 434 H N -1.253 117.682 119.070 -0.225 0.000 2.462 434 H HA -0.042 4.515 4.556 0.001 0.000 0.292 434 H C 2.130 177.343 175.328 -0.193 0.000 1.049 434 H CA 1.699 57.630 56.048 -0.195 0.000 1.334 434 H CB -0.233 29.521 29.762 -0.013 0.000 1.404 434 H HN 0.214 nan 8.280 nan 0.000 0.544 435 T N -1.001 113.540 114.554 -0.022 0.000 2.770 435 T HA -0.103 4.247 4.350 0.001 0.000 0.263 435 T C 1.786 176.459 174.700 -0.046 0.000 1.039 435 T CA 1.562 63.688 62.100 0.042 0.000 1.142 435 T CB -0.069 68.928 68.868 0.214 0.000 0.868 435 T HN 0.448 nan 8.240 nan 0.000 0.435 436 S N -0.781 114.835 115.700 -0.141 0.000 2.893 436 S HA 0.454 4.925 4.470 0.001 0.000 0.258 436 S C 1.394 175.838 174.600 -0.260 0.000 1.034 436 S CA 0.431 58.546 58.200 -0.142 0.000 1.167 436 S CB 0.311 63.486 63.200 -0.042 0.000 1.137 436 S HN 0.661 nan 8.310 nan 0.000 0.650 437 G N 1.420 109.890 108.800 -0.551 0.000 2.283 437 G HA2 -0.331 3.629 3.960 0.001 0.000 0.280 437 G HA3 -0.331 3.629 3.960 0.001 0.000 0.280 437 G C 0.296 175.014 174.900 -0.304 0.000 1.029 437 G CA 0.235 44.901 45.100 -0.724 0.000 0.840 437 G HN 0.878 nan 8.290 nan 0.000 0.505 438 Y N -2.585 117.643 120.300 -0.120 0.000 4.409 438 Y HA -0.186 4.365 4.550 0.001 0.000 0.228 438 Y C 0.900 176.778 175.900 -0.036 0.000 1.108 438 Y CA 0.510 58.584 58.100 -0.044 0.000 1.955 438 Y CB -2.148 36.335 38.460 0.039 0.000 1.615 438 Y HN 0.586 nan 8.280 nan 0.000 0.665 439 D N 0.625 121.068 120.400 0.070 0.000 2.380 439 D HA 0.273 4.913 4.640 0.001 0.000 0.230 439 D C 1.277 177.607 176.300 0.050 0.000 1.154 439 D CA 0.589 54.618 54.000 0.048 0.000 0.859 439 D CB 0.960 41.764 40.800 0.006 0.000 1.045 439 D HN 0.290 nan 8.370 nan 0.000 0.495 440 T N 0.906 115.494 114.554 0.058 0.000 2.977 440 T HA -0.154 4.197 4.350 0.001 0.000 0.271 440 T C 1.129 175.873 174.700 0.073 0.000 1.105 440 T CA 1.036 63.175 62.100 0.066 0.000 1.116 440 T CB -0.026 68.877 68.868 0.059 0.000 0.878 440 T HN 0.454 nan 8.240 nan 0.000 0.509 441 Q N 0.618 120.452 119.800 0.057 0.000 2.188 441 Q HA 0.527 4.867 4.340 0.001 0.000 0.212 441 Q C 0.399 176.424 176.000 0.041 0.000 0.846 441 Q CA -0.458 55.381 55.803 0.059 0.000 0.989 441 Q CB 0.644 29.409 28.738 0.046 0.000 1.114 441 Q HN 0.656 nan 8.270 nan 0.000 0.488 442 A N 0.921 123.759 122.820 0.031 0.000 2.511 442 A HA 0.292 4.612 4.320 0.001 0.000 0.242 442 A C -0.108 177.455 177.584 -0.035 0.000 1.069 442 A CA 0.212 52.246 52.037 -0.005 0.000 0.763 442 A CB 0.459 19.454 19.000 -0.010 0.000 1.001 442 A HN 0.133 nan 8.150 nan 0.000 0.498 443 V N 4.125 123.984 119.914 -0.091 0.000 2.488 443 V HA 0.394 4.514 4.120 0.001 0.000 0.293 443 V C -0.650 175.334 176.094 -0.183 0.000 1.027 443 V CA -0.387 61.786 62.300 -0.212 0.000 0.862 443 V CB 1.603 33.309 31.823 -0.194 0.000 1.008 443 V HN 0.689 nan 8.190 nan 0.000 0.428 444 V N 4.271 124.063 119.914 -0.204 0.000 2.487 444 V HA 0.421 4.542 4.120 0.001 0.000 0.298 444 V C -0.021 175.990 176.094 -0.137 0.000 1.028 444 V CA -0.850 61.370 62.300 -0.133 0.000 0.860 444 V CB 2.077 33.848 31.823 -0.086 0.000 0.991 444 V HN 0.870 nan 8.190 nan 0.000 0.427 445 N N 3.306 121.946 118.700 -0.100 0.000 2.422 445 N HA 0.137 4.878 4.740 0.001 0.000 0.264 445 N C 0.399 175.884 175.510 -0.041 0.000 1.063 445 N CA -0.389 52.617 53.050 -0.073 0.000 0.959 445 N CB 1.320 39.775 38.487 -0.053 0.000 1.087 445 N HN 0.788 nan 8.380 nan 0.000 0.483 446 D N 2.278 122.665 120.400 -0.023 0.000 2.196 446 D HA 0.001 4.641 4.640 0.001 0.000 0.228 446 D C 0.360 176.660 176.300 -0.000 0.000 1.028 446 D CA 1.352 55.346 54.000 -0.011 0.000 0.924 446 D CB 0.545 41.347 40.800 0.003 0.000 1.025 446 D HN 0.487 nan 8.370 nan 0.000 0.438 447 N N -1.429 117.282 118.700 0.018 0.000 3.411 447 N HA 0.099 4.840 4.740 0.001 0.000 0.236 447 N C 1.423 176.961 175.510 0.046 0.000 1.053 447 N CA 0.706 53.769 53.050 0.021 0.000 1.133 447 N CB -0.228 38.267 38.487 0.014 0.000 1.460 447 N HN 0.257 nan 8.380 nan 0.000 0.724 448 G N 0.939 109.784 108.800 0.074 0.000 2.576 448 G HA2 0.044 4.005 3.960 0.001 0.000 0.210 448 G HA3 0.044 4.005 3.960 0.001 0.000 0.210 448 G C 0.677 175.758 174.900 0.302 0.000 1.143 448 G CA 0.486 45.676 45.100 0.150 0.000 0.819 448 G HN 0.428 nan 8.290 nan 0.000 0.534 449 S N -0.350 115.495 115.700 0.242 0.000 2.681 449 S HA 0.654 5.125 4.470 0.001 0.000 0.270 449 S C -0.387 174.244 174.600 0.052 0.000 1.209 449 S CA -0.292 58.055 58.200 0.246 0.000 0.988 449 S CB 1.670 65.021 63.200 0.251 0.000 1.006 449 S HN 0.008 nan 8.310 nan 0.000 0.558 450 T N 1.194 115.749 114.554 0.002 0.000 2.876 450 T HA 0.472 4.823 4.350 0.001 0.000 0.289 450 T C -1.109 173.528 174.700 -0.104 0.000 1.014 450 T CA -0.673 61.346 62.100 -0.134 0.000 0.986 450 T CB 1.431 70.144 68.868 -0.259 0.000 1.021 450 T HN 0.696 nan 8.240 nan 0.000 0.458 451 E N 1.422 121.489 120.200 -0.222 0.000 2.179 451 E HA 0.466 4.816 4.350 0.001 0.000 0.275 451 E C -1.339 175.115 176.600 -0.242 0.000 0.945 451 E CA -0.756 55.617 56.400 -0.045 0.000 0.792 451 E CB 1.669 31.395 29.700 0.042 0.000 1.125 451 E HN 0.524 nan 8.360 nan 0.000 0.397 452 Y N 0.535 120.901 120.300 0.110 0.000 2.409 452 Y HA 0.494 5.044 4.550 0.001 0.000 0.343 452 Y C 0.894 176.871 175.900 0.128 0.000 0.973 452 Y CA -0.080 58.078 58.100 0.096 0.000 1.064 452 Y CB 2.036 40.541 38.460 0.076 0.000 1.207 452 Y HN 0.833 nan 8.280 nan 0.000 0.452 453 G N 1.380 110.321 108.800 0.236 0.000 2.645 453 G HA2 -0.319 3.642 3.960 0.001 0.000 0.246 453 G HA3 -0.319 3.642 3.960 0.001 0.000 0.246 453 G C 0.495 175.490 174.900 0.159 0.000 1.322 453 G CA 0.074 45.287 45.100 0.188 0.000 0.898 453 G HN 0.859 nan 8.290 nan 0.000 0.573 454 L N -0.958 120.345 121.223 0.133 0.000 2.043 454 L HA 0.110 4.451 4.340 0.001 0.000 0.212 454 L C 2.508 179.364 176.870 -0.023 0.000 1.075 454 L CA 3.023 57.877 54.840 0.024 0.000 0.752 454 L CB -0.563 41.471 42.059 -0.042 0.000 0.891 454 L HN 0.532 nan 8.230 nan 0.000 0.432 455 F N -0.941 119.129 119.950 0.200 0.000 2.743 455 F HA 0.131 4.658 4.527 0.001 0.000 0.297 455 F C 0.914 177.027 175.800 0.521 0.000 1.131 455 F CA -0.042 58.190 58.000 0.386 0.000 1.426 455 F CB 0.011 39.202 39.000 0.318 0.000 1.116 455 F HN 0.062 nan 8.300 nan 0.000 0.583 456 Q N 1.010 121.078 119.800 0.446 0.000 2.453 456 Q HA -0.201 4.139 4.340 0.001 0.000 0.330 456 Q C -0.375 175.861 176.000 0.394 0.000 1.417 456 Q CA 0.562 56.564 55.803 0.330 0.000 0.902 456 Q CB -1.928 26.950 28.738 0.234 0.000 1.154 456 Q HN 0.435 nan 8.270 nan 0.000 0.395 457 I N 0.439 121.241 120.570 0.387 0.000 2.441 457 I HA 0.096 4.266 4.170 0.001 0.000 0.287 457 I C 1.094 177.448 176.117 0.396 0.000 1.049 457 I CA 0.073 61.547 61.300 0.290 0.000 1.381 457 I CB 1.269 39.383 38.000 0.189 0.000 1.409 457 I HN 0.148 nan 8.210 nan 0.000 0.523 458 S N 3.583 119.563 115.700 0.467 0.000 2.586 458 S HA 0.084 4.555 4.470 0.001 0.000 0.274 458 S C 0.824 175.671 174.600 0.412 0.000 1.281 458 S CA -0.822 57.657 58.200 0.464 0.000 1.035 458 S CB 0.821 64.306 63.200 0.475 0.000 0.962 458 S HN 0.701 nan 8.310 nan 0.000 0.512 459 D N 3.510 124.105 120.400 0.326 0.000 2.363 459 D HA -0.067 4.573 4.640 0.001 0.000 0.226 459 D C 1.543 177.972 176.300 0.215 0.000 1.020 459 D CA 0.262 54.382 54.000 0.200 0.000 0.892 459 D CB -0.193 40.654 40.800 0.078 0.000 0.900 459 D HN 0.600 nan 8.370 nan 0.000 0.531 460 R N -0.641 119.946 120.500 0.145 0.000 2.066 460 R HA -0.084 4.256 4.340 0.001 0.000 0.232 460 R C 0.721 176.746 176.300 -0.459 0.000 1.131 460 R CA 1.403 57.394 56.100 -0.181 0.000 0.955 460 R CB -0.061 29.943 30.300 -0.494 0.000 0.851 460 R HN 0.202 nan 8.270 nan 0.000 0.432 461 F N -3.425 116.422 119.950 -0.172 0.000 2.815 461 F HA 0.230 4.758 4.527 0.002 0.000 0.328 461 F C 1.057 176.463 175.800 -0.656 0.000 0.982 461 F CA -0.744 56.926 58.000 -0.549 0.000 1.154 461 F CB -0.227 38.170 39.000 -1.005 0.000 0.980 461 F HN -0.030 nan 8.300 nan 0.000 0.603 462 W N 0.461 121.870 121.300 0.182 0.000 2.526 462 W HA 0.221 4.881 4.660 0.000 0.000 0.294 462 W C 0.976 177.509 176.519 0.024 0.000 1.181 462 W CA 0.358 57.742 57.345 0.065 0.000 1.373 462 W CB -0.593 28.859 29.460 -0.013 0.000 1.112 462 W HN -0.030 nan 8.180 nan 0.000 0.545 463 c N -0.227 118.491 118.600 0.197 0.000 2.719 463 c HA 0.703 5.273 4.570 0.001 0.000 0.327 463 c C -0.227 173.866 174.090 0.004 0.000 1.238 463 c CA -1.721 54.645 56.329 0.061 0.000 1.727 463 c CB 1.270 43.774 42.510 -0.011 0.000 2.256 463 c HN 0.171 nan 8.230 nan 0.000 0.489 464 K N 1.669 122.044 120.400 -0.041 0.000 2.234 464 K HA 0.564 4.885 4.320 0.001 0.000 0.277 464 K C 0.042 176.572 176.600 -0.116 0.000 1.038 464 K CA 0.250 56.511 56.287 -0.044 0.000 0.888 464 K CB 0.880 33.363 32.500 -0.027 0.000 1.091 464 K HN 1.058 nan 8.250 nan 0.000 0.467 465 S N 1.633 117.262 115.700 -0.119 0.000 2.638 465 S HA 0.134 4.605 4.470 0.001 0.000 0.302 465 S C 0.938 175.475 174.600 -0.105 0.000 1.096 465 S CA -0.670 57.428 58.200 -0.170 0.000 0.953 465 S CB 1.622 64.696 63.200 -0.209 0.000 1.107 465 S HN 0.599 nan 8.310 nan 0.000 0.503 466 S N 0.546 116.195 115.700 -0.084 0.000 2.400 466 S HA -0.173 4.297 4.470 0.001 0.000 0.232 466 S C 1.397 175.973 174.600 -0.039 0.000 1.025 466 S CA 1.840 60.013 58.200 -0.044 0.000 0.993 466 S CB -0.818 62.364 63.200 -0.030 0.000 0.808 466 S HN 0.786 nan 8.310 nan 0.000 0.478 467 E N -0.047 120.076 120.200 -0.127 0.000 2.051 467 E HA -0.073 4.278 4.350 0.001 0.000 0.192 467 E C 0.012 176.694 176.600 0.135 0.000 0.991 467 E CA 0.832 57.144 56.400 -0.146 0.000 0.799 467 E CB -0.171 29.218 29.700 -0.518 0.000 0.748 467 E HN 0.691 nan 8.360 nan 0.000 0.449 468 F N 0.522 120.472 119.950 0.000 0.000 2.449 468 F HA 0.273 4.800 4.527 0.001 0.000 0.344 468 F C -2.029 173.759 175.800 -0.020 0.000 1.180 468 F CA -2.341 55.649 58.000 -0.017 0.000 1.209 468 F CB 1.379 40.359 39.000 -0.033 0.000 1.440 468 F HN -0.101 nan 8.300 nan 0.000 0.526 469 P HA -0.154 nan 4.420 nan 0.000 0.234 469 P C 1.302 178.638 177.300 0.060 0.000 1.167 469 P CA 0.932 64.074 63.100 0.069 0.000 0.763 469 P CB 0.217 31.943 31.700 0.043 0.000 0.835 470 E N -0.307 119.937 120.200 0.073 0.000 2.415 470 E HA 0.045 4.395 4.350 0.001 0.000 0.197 470 E C 0.324 176.941 176.600 0.028 0.000 1.007 470 E CA 0.249 56.671 56.400 0.036 0.000 0.890 470 E CB -0.191 29.518 29.700 0.016 0.000 0.891 470 E HN 0.015 nan 8.360 nan 0.000 0.496 471 S N 1.912 117.644 115.700 0.053 0.000 2.572 471 S HA -0.031 4.439 4.470 0.001 0.000 0.267 471 S C 0.894 175.510 174.600 0.026 0.000 1.361 471 S CA 0.041 58.260 58.200 0.031 0.000 1.009 471 S CB 0.607 63.841 63.200 0.056 0.000 0.888 471 S HN 0.194 nan 8.310 nan 0.000 0.553 472 E N 1.636 121.852 120.200 0.026 0.000 2.187 472 E HA -0.236 4.114 4.350 0.001 0.000 0.199 472 E C 0.776 177.362 176.600 -0.023 0.000 1.004 472 E CA 0.819 57.213 56.400 -0.010 0.000 0.813 472 E CB -0.423 29.251 29.700 -0.044 0.000 0.736 472 E HN 0.738 nan 8.360 nan 0.000 0.468 473 N N 0.083 118.777 118.700 -0.011 0.000 2.699 473 N HA -0.271 4.469 4.740 0.001 0.000 0.256 473 N C 0.387 175.898 175.510 0.002 0.000 0.993 473 N CA -0.020 53.034 53.050 0.007 0.000 0.759 473 N CB -0.755 37.739 38.487 0.011 0.000 0.906 473 N HN 0.232 nan 8.380 nan 0.000 0.541 474 I N -0.578 119.968 120.570 -0.040 0.000 2.300 474 I HA -0.362 3.809 4.170 0.001 0.000 0.252 474 I C 2.151 178.317 176.117 0.083 0.000 1.119 474 I CA 1.355 62.645 61.300 -0.015 0.000 1.384 474 I CB -0.292 37.643 38.000 -0.108 0.000 1.062 474 I HN 0.557 nan 8.210 nan 0.000 0.426 475 c N 0.910 119.594 118.600 0.139 0.000 2.522 475 c HA 0.188 4.759 4.570 0.001 0.000 0.271 475 c C 1.738 175.856 174.090 0.046 0.000 1.425 475 c CA 0.478 56.872 56.329 0.109 0.000 1.751 475 c CB -1.572 41.012 42.510 0.125 0.000 1.775 475 c HN 0.778 nan 8.230 nan 0.000 0.557 476 G N 1.944 110.764 108.800 0.033 0.000 2.350 476 G HA2 -0.237 3.724 3.960 0.001 0.000 0.298 476 G HA3 -0.237 3.724 3.960 0.001 0.000 0.298 476 G C -0.271 174.630 174.900 0.002 0.000 1.037 476 G CA 0.773 45.880 45.100 0.012 0.000 1.074 476 G HN 0.891 nan 8.290 nan 0.000 0.511 477 I N -3.707 116.862 120.570 -0.001 0.000 2.984 477 I HA 0.789 4.960 4.170 0.001 0.000 0.303 477 I C -0.086 176.007 176.117 -0.041 0.000 1.381 477 I CA -1.062 60.227 61.300 -0.019 0.000 0.988 477 I CB 1.723 39.711 38.000 -0.020 0.000 1.307 477 I HN 0.238 nan 8.210 nan 0.000 0.460 478 S N 1.767 117.432 115.700 -0.058 0.000 2.565 478 S HA 0.212 4.683 4.470 0.001 0.000 0.276 478 S C 0.968 175.474 174.600 -0.156 0.000 1.326 478 S CA -0.486 57.656 58.200 -0.096 0.000 1.045 478 S CB 0.942 64.094 63.200 -0.081 0.000 0.918 478 S HN 0.767 nan 8.310 nan 0.000 0.505 479 c N 3.245 121.674 118.600 -0.284 0.000 2.422 479 c HA -0.025 4.545 4.570 0.001 0.000 0.286 479 c C 1.988 175.836 174.090 -0.403 0.000 1.412 479 c CA 0.226 56.241 56.329 -0.523 0.000 1.786 479 c CB -1.323 40.468 42.510 -1.200 0.000 1.835 479 c HN 0.830 nan 8.230 nan 0.000 0.533 480 D N 0.708 120.968 120.400 -0.233 0.000 2.312 480 D HA -0.068 4.572 4.640 0.001 0.000 0.211 480 D C 2.014 178.287 176.300 -0.045 0.000 0.964 480 D CA 0.810 54.751 54.000 -0.099 0.000 0.877 480 D CB -0.288 40.478 40.800 -0.057 0.000 0.924 480 D HN 0.456 nan 8.370 nan 0.000 0.515 481 K N 0.296 120.663 120.400 -0.056 0.000 2.486 481 K HA 0.081 4.402 4.320 0.001 0.000 0.194 481 K C 1.385 177.986 176.600 0.003 0.000 1.033 481 K CA 0.110 56.383 56.287 -0.023 0.000 1.004 481 K CB 0.336 32.819 32.500 -0.029 0.000 0.798 481 K HN 0.274 nan 8.250 nan 0.000 0.495 482 L N 0.490 121.720 121.223 0.012 0.000 2.818 482 L HA 0.210 4.551 4.340 0.001 0.000 0.243 482 L C 0.977 177.922 176.870 0.126 0.000 1.185 482 L CA 0.057 54.945 54.840 0.080 0.000 0.988 482 L CB 0.195 42.322 42.059 0.114 0.000 1.292 482 L HN -0.060 nan 8.230 nan 0.000 0.519 483 L N -0.040 121.240 121.223 0.095 0.000 3.122 483 L HA 0.212 4.552 4.340 0.001 0.000 0.274 483 L C -0.259 176.653 176.870 0.070 0.000 1.222 483 L CA -0.248 54.657 54.840 0.109 0.000 1.028 483 L CB 0.243 42.381 42.059 0.132 0.000 1.386 483 L HN 0.254 nan 8.230 nan 0.000 0.578 484 D N -3.362 117.072 120.400 0.056 0.000 2.525 484 D HA 0.193 4.834 4.640 0.001 0.000 0.249 484 D C 0.151 176.476 176.300 0.041 0.000 1.072 484 D CA -0.610 53.414 54.000 0.040 0.000 1.067 484 D CB 0.771 41.587 40.800 0.026 0.000 1.282 484 D HN -0.250 nan 8.370 nan 0.000 0.587 485 D N -1.151 119.268 120.400 0.031 0.000 2.340 485 D HA 0.062 4.703 4.640 0.001 0.000 0.220 485 D C -0.444 175.870 176.300 0.023 0.000 1.039 485 D CA 0.318 54.335 54.000 0.028 0.000 0.866 485 D CB 0.012 40.825 40.800 0.022 0.000 0.913 485 D HN 0.342 nan 8.370 nan 0.000 0.523 486 E N 0.558 120.770 120.200 0.020 0.000 2.014 486 E HA 0.136 4.487 4.350 0.001 0.000 0.275 486 E C 0.618 177.228 176.600 0.016 0.000 0.997 486 E CA -0.266 56.141 56.400 0.012 0.000 0.804 486 E CB 1.035 30.738 29.700 0.005 0.000 1.090 486 E HN -0.137 nan 8.360 nan 0.000 0.401 487 L N 2.316 123.549 121.223 0.017 0.000 2.554 487 L HA -0.000 4.340 4.340 0.001 0.000 0.226 487 L C 0.905 177.765 176.870 -0.017 0.000 1.137 487 L CA 0.873 55.729 54.840 0.026 0.000 0.863 487 L CB -0.468 41.618 42.059 0.046 0.000 0.985 487 L HN 0.436 nan 8.230 nan 0.000 0.451 488 D N 0.406 120.787 120.400 -0.032 0.000 2.149 488 D HA -0.199 4.441 4.640 0.001 0.000 0.198 488 D C 1.641 177.889 176.300 -0.087 0.000 0.990 488 D CA 1.505 55.468 54.000 -0.061 0.000 0.839 488 D CB 0.025 40.797 40.800 -0.046 0.000 0.948 488 D HN 0.484 nan 8.370 nan 0.000 0.460 489 D N -0.116 120.246 120.400 -0.064 0.000 2.234 489 D HA -0.103 4.538 4.640 0.001 0.000 0.205 489 D C 1.187 177.421 176.300 -0.110 0.000 0.962 489 D CA 0.600 54.554 54.000 -0.076 0.000 0.855 489 D CB -0.592 40.181 40.800 -0.045 0.000 0.951 489 D HN 0.077 nan 8.370 nan 0.000 0.500 490 D N 0.710 121.057 120.400 -0.090 0.000 2.117 490 D HA -0.067 4.574 4.640 0.001 0.000 0.197 490 D C 2.144 178.179 176.300 -0.442 0.000 0.987 490 D CA 0.789 54.714 54.000 -0.125 0.000 0.829 490 D CB -0.210 40.652 40.800 0.104 0.000 0.961 490 D HN 0.272 nan 8.370 nan 0.000 0.460 491 I N 0.979 121.307 120.570 -0.403 0.000 2.179 491 I HA -0.267 3.903 4.170 0.001 0.000 0.242 491 I C 2.421 178.241 176.117 -0.495 0.000 1.088 491 I CA 1.136 62.091 61.300 -0.574 0.000 1.357 491 I CB -0.325 37.474 38.000 -0.335 0.000 1.051 491 I HN -0.028 nan 8.210 nan 0.000 0.409 492 A N -0.368 122.265 122.820 -0.312 0.000 1.940 492 A HA -0.290 4.031 4.320 0.001 0.000 0.219 492 A C 2.517 179.950 177.584 -0.252 0.000 1.176 492 A CA 1.979 53.864 52.037 -0.253 0.000 0.631 492 A CB -1.300 17.610 19.000 -0.151 0.000 0.814 492 A HN 0.636 nan 8.150 nan 0.000 0.446 493 c N -0.907 117.547 118.600 -0.244 0.000 2.446 493 c HA 0.168 4.739 4.570 0.001 0.000 0.277 493 c C 3.176 177.088 174.090 -0.296 0.000 1.275 493 c CA 1.052 57.267 56.329 -0.191 0.000 1.727 493 c CB -1.302 41.134 42.510 -0.124 0.000 2.010 493 c HN 0.686 nan 8.230 nan 0.000 0.486 494 A N 0.310 122.846 122.820 -0.473 0.000 1.940 494 A HA -0.207 4.113 4.320 0.001 0.000 0.219 494 A C 2.220 179.619 177.584 -0.309 0.000 1.176 494 A CA 1.905 53.679 52.037 -0.439 0.000 0.631 494 A CB -0.626 17.685 19.000 -1.149 0.000 0.814 494 A HN 0.765 nan 8.150 nan 0.000 0.446 495 K N -0.374 119.751 120.400 -0.459 0.000 2.097 495 K HA -0.139 4.181 4.320 0.001 0.000 0.206 495 K C 2.086 178.547 176.600 -0.231 0.000 1.049 495 K CA 1.601 57.557 56.287 -0.551 0.000 0.933 495 K CB -0.150 31.875 32.500 -0.792 0.000 0.717 495 K HN 0.439 nan 8.250 nan 0.000 0.442 496 K N 0.665 120.971 120.400 -0.156 0.000 2.057 496 K HA -0.062 4.258 4.320 0.001 0.000 0.206 496 K C 2.078 178.662 176.600 -0.027 0.000 1.050 496 K CA 1.089 57.367 56.287 -0.015 0.000 0.935 496 K CB -0.070 32.461 32.500 0.050 0.000 0.715 496 K HN 0.097 nan 8.250 nan 0.000 0.439 497 I N 1.180 121.582 120.570 -0.280 0.000 2.226 497 I HA -0.294 3.876 4.170 0.001 0.000 0.245 497 I C 2.206 178.251 176.117 -0.120 0.000 1.100 497 I CA 1.112 62.039 61.300 -0.622 0.000 1.374 497 I CB -0.213 37.125 38.000 -1.104 0.000 1.057 497 I HN 0.146 nan 8.210 nan 0.000 0.413 498 L N 0.453 121.726 121.223 0.085 0.000 2.046 498 L HA -0.210 4.130 4.340 0.001 0.000 0.208 498 L C 2.747 179.751 176.870 0.224 0.000 1.077 498 L CA 1.469 56.455 54.840 0.244 0.000 0.747 498 L CB -0.538 41.721 42.059 0.333 0.000 0.896 498 L HN 0.260 nan 8.230 nan 0.000 0.432 499 A N -0.592 122.364 122.820 0.228 0.000 2.016 499 A HA -0.044 4.277 4.320 0.001 0.000 0.217 499 A C 2.083 179.751 177.584 0.141 0.000 1.162 499 A CA 1.033 53.190 52.037 0.201 0.000 0.662 499 A CB -0.291 18.843 19.000 0.224 0.000 0.812 499 A HN 0.388 nan 8.150 nan 0.000 0.450 500 I N -1.802 118.857 120.570 0.148 0.000 2.729 500 I HA 0.019 4.189 4.170 0.001 0.000 0.256 500 I C 2.310 178.521 176.117 0.156 0.000 1.115 500 I CA 1.329 62.726 61.300 0.161 0.000 1.446 500 I CB 0.096 38.250 38.000 0.256 0.000 1.176 500 I HN 0.275 nan 8.210 nan 0.000 0.446 501 K N 0.515 121.012 120.400 0.161 0.000 2.399 501 K HA 0.281 4.602 4.320 0.001 0.000 0.196 501 K C 0.661 177.340 176.600 0.133 0.000 1.117 501 K CA 0.728 57.108 56.287 0.154 0.000 0.965 501 K CB 0.802 33.425 32.500 0.205 0.000 0.983 501 K HN 0.286 nan 8.250 nan 0.000 0.531 502 G N 1.173 110.057 108.800 0.140 0.000 2.756 502 G HA2 -0.255 3.706 3.960 0.001 0.000 0.678 502 G HA3 -0.255 3.706 3.960 0.001 0.000 0.678 502 G C 0.245 175.280 174.900 0.226 0.000 1.349 502 G CA -0.242 44.955 45.100 0.162 0.000 0.847 502 G HN 0.155 nan 8.290 nan 0.000 0.548 503 I N 0.238 120.908 120.570 0.167 0.000 2.300 503 I HA -0.118 4.053 4.170 0.001 0.000 0.252 503 I C 2.031 178.280 176.117 0.221 0.000 1.119 503 I CA 2.579 63.954 61.300 0.125 0.000 1.384 503 I CB -0.127 37.667 38.000 -0.343 0.000 1.062 503 I HN 0.517 nan 8.210 nan 0.000 0.426 504 D N -1.022 119.480 120.400 0.170 0.000 2.392 504 D HA -0.217 4.423 4.640 0.001 0.000 0.228 504 D C 1.746 178.108 176.300 0.104 0.000 1.003 504 D CA 0.629 54.723 54.000 0.157 0.000 0.917 504 D CB -0.323 40.551 40.800 0.123 0.000 0.890 504 D HN 0.557 nan 8.370 nan 0.000 0.532 505 Y N 0.206 120.488 120.300 -0.031 0.000 2.274 505 Y HA -0.136 4.414 4.550 0.001 0.000 0.290 505 Y C 0.568 176.235 175.900 -0.389 0.000 1.145 505 Y CA 0.791 58.714 58.100 -0.295 0.000 1.203 505 Y CB 0.013 38.055 38.460 -0.696 0.000 0.984 505 Y HN -0.061 nan 8.280 nan 0.000 0.533 506 W N 3.385 124.683 121.300 -0.003 0.000 2.422 506 W HA 0.163 4.824 4.660 0.001 0.000 0.349 506 W C 0.864 177.350 176.519 -0.055 0.000 1.062 506 W CA -0.642 56.671 57.345 -0.054 0.000 1.497 506 W CB 0.550 30.038 29.460 0.047 0.000 1.407 506 W HN 0.195 nan 8.180 nan 0.000 0.393 507 K N 2.095 122.468 120.400 -0.045 0.000 2.211 507 K HA -0.168 4.152 4.320 0.001 0.000 0.204 507 K C 2.030 178.657 176.600 0.045 0.000 1.047 507 K CA 1.366 57.649 56.287 -0.007 0.000 0.935 507 K CB 0.130 32.590 32.500 -0.065 0.000 0.728 507 K HN 0.382 nan 8.250 nan 0.000 0.452 508 A N 0.570 123.438 122.820 0.080 0.000 2.067 508 A HA -0.177 4.143 4.320 0.001 0.000 0.219 508 A C 1.889 179.497 177.584 0.040 0.000 1.158 508 A CA 0.852 52.911 52.037 0.037 0.000 0.661 508 A CB -0.524 18.520 19.000 0.074 0.000 0.801 508 A HN 0.402 nan 8.150 nan 0.000 0.452 509 Y N 0.919 121.204 120.300 -0.026 0.000 2.070 509 Y HA -0.253 4.297 4.550 0.001 0.000 0.280 509 Y C 2.226 178.082 175.900 -0.073 0.000 1.148 509 Y CA 2.354 60.407 58.100 -0.078 0.000 1.125 509 Y CB -0.385 38.027 38.460 -0.080 0.000 0.975 509 Y HN 0.263 nan 8.280 nan 0.000 0.492 510 K N 0.059 120.378 120.400 -0.134 0.000 2.001 510 K HA -0.184 4.137 4.320 0.001 0.000 0.214 510 K C -0.243 176.225 176.600 -0.219 0.000 1.050 510 K CA 2.206 58.348 56.287 -0.242 0.000 0.934 510 K CB -1.451 31.006 32.500 -0.070 0.000 0.718 510 K HN 0.380 nan 8.250 nan 0.000 0.443 511 P HA -0.141 nan 4.420 nan 0.000 0.214 511 P C 1.148 178.356 177.300 -0.153 0.000 1.162 511 P CA 1.571 64.594 63.100 -0.128 0.000 0.879 511 P CB 0.056 31.695 31.700 -0.102 0.000 0.786 512 M N -1.196 118.282 119.600 -0.203 0.000 2.476 512 M HA 0.056 4.536 4.480 0.001 0.000 0.262 512 M C 1.316 177.549 176.300 -0.112 0.000 1.111 512 M CA 0.618 55.779 55.300 -0.233 0.000 1.127 512 M CB -1.330 30.901 32.600 -0.616 0.000 1.376 512 M HN 0.003 nan 8.290 nan 0.000 0.465 513 c N -0.284 118.203 118.600 -0.189 0.000 2.969 513 c HA 0.338 4.908 4.570 0.001 0.000 0.260 513 c C 1.899 175.823 174.090 -0.277 0.000 1.618 513 c CA -0.382 55.839 56.329 -0.180 0.000 1.774 513 c CB -1.083 41.332 42.510 -0.159 0.000 3.063 513 c HN 0.388 nan 8.230 nan 0.000 0.506 514 S N 1.400 116.948 115.700 -0.253 0.000 2.524 514 S HA 0.053 4.524 4.470 0.001 0.000 0.216 514 S C 0.655 175.198 174.600 -0.095 0.000 0.987 514 S CA 0.315 58.373 58.200 -0.236 0.000 0.909 514 S CB 0.137 63.201 63.200 -0.227 0.000 0.781 514 S HN 0.918 nan 8.310 nan 0.000 0.521 515 E N -0.014 120.166 120.200 -0.033 0.000 2.459 515 E HA 0.508 4.858 4.350 0.001 0.000 0.275 515 E C -1.329 175.314 176.600 0.072 0.000 0.987 515 E CA -1.330 55.077 56.400 0.012 0.000 0.828 515 E CB 0.447 30.147 29.700 0.000 0.000 1.428 515 E HN -0.157 nan 8.360 nan 0.000 0.457 516 K N 0.880 121.318 120.400 0.064 0.000 3.730 516 K HA -0.212 4.109 4.320 0.001 0.000 0.276 516 K C 0.287 176.983 176.600 0.160 0.000 0.904 516 K CA 0.445 56.776 56.287 0.074 0.000 0.741 516 K CB -1.596 30.934 32.500 0.050 0.000 1.542 516 K HN 0.551 nan 8.250 nan 0.000 0.446 517 L N -0.020 121.306 121.223 0.173 0.000 2.354 517 L HA -0.064 4.276 4.340 0.001 0.000 0.212 517 L C 2.305 179.313 176.870 0.230 0.000 1.091 517 L CA 0.437 55.457 54.840 0.300 0.000 0.828 517 L CB -0.107 42.069 42.059 0.195 0.000 0.973 517 L HN 0.269 nan 8.230 nan 0.000 0.461 518 E N 1.067 121.325 120.200 0.097 0.000 2.209 518 E HA -0.270 4.080 4.350 0.001 0.000 0.196 518 E C 2.107 178.695 176.600 -0.020 0.000 0.993 518 E CA 1.330 57.757 56.400 0.045 0.000 0.819 518 E CB -0.040 29.668 29.700 0.014 0.000 0.745 518 E HN 0.617 nan 8.360 nan 0.000 0.477 519 Q N -1.488 118.233 119.800 -0.132 0.000 2.224 519 Q HA -0.156 4.185 4.340 0.001 0.000 0.203 519 Q C 1.431 177.182 176.000 -0.415 0.000 0.970 519 Q CA 1.374 56.972 55.803 -0.342 0.000 0.865 519 Q CB -0.752 27.650 28.738 -0.561 0.000 0.922 519 Q HN 0.385 nan 8.270 nan 0.000 0.445 520 W N 1.595 122.892 121.300 -0.005 0.000 3.077 520 W HA 0.188 4.848 4.660 0.000 0.000 0.245 520 W C 0.805 177.329 176.519 0.007 0.000 1.316 520 W CA -0.681 56.669 57.345 0.010 0.000 1.537 520 W CB 0.300 29.785 29.460 0.042 0.000 1.131 520 W HN 0.012 nan 8.180 nan 0.000 0.695 521 R N 0.978 121.556 120.500 0.129 0.000 2.543 521 R HA 0.167 4.508 4.340 0.001 0.000 0.277 521 R C -0.191 176.130 176.300 0.035 0.000 1.074 521 R CA -0.341 55.806 56.100 0.079 0.000 1.076 521 R CB 0.523 30.851 30.300 0.047 0.000 0.993 521 R HN 0.009 nan 8.270 nan 0.000 0.459 522 c N 5.155 123.762 118.600 0.012 0.000 2.303 522 c HA 0.250 4.821 4.570 0.001 0.000 0.341 522 c C 1.171 175.271 174.090 0.017 0.000 1.244 522 c CA -0.673 55.649 56.329 -0.012 0.000 1.765 522 c CB 0.142 42.593 42.510 -0.097 0.000 2.379 522 c HN 0.872 nan 8.230 nan 0.000 0.530 523 E N 2.390 122.600 120.200 0.017 0.000 2.216 523 E HA 0.113 4.463 4.350 0.001 0.000 0.192 523 E C 0.085 176.709 176.600 0.040 0.000 0.988 523 E CA 1.034 57.447 56.400 0.022 0.000 0.834 523 E CB 0.153 29.856 29.700 0.005 0.000 0.772 523 E HN 0.647 nan 8.360 nan 0.000 0.479 524 K N 0.035 120.469 120.400 0.057 0.000 2.768 524 K HA 0.210 4.531 4.320 0.001 0.000 0.288 524 K C -2.740 173.905 176.600 0.075 0.000 1.128 524 K CA -0.755 55.575 56.287 0.071 0.000 0.987 524 K CB 0.591 33.113 32.500 0.036 0.000 1.377 524 K HN -0.073 nan 8.250 nan 0.000 0.409 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.146 63.100 0.077 0.000 0.800 525 P CB 0.000 31.777 31.700 0.128 0.000 0.726