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 1ybw_1_A DATA FIRST_RESID 393 DATA SEQUENCE AcGRRHKKXX XXXXXIIGGS SSLPGSHPWL AAIYIGDSFC AGSLVHTCWV DATA SEQUENCE VSAAHCFSHS PPRDSVSVVL GQHFFNRTTD VTQTFGIEKY IPYTLYSVFN DATA SEQUENCE PSDHDLVLIR LKKKGDRCAT RSQFVQPIcL PEPGSTFPAG HKCQIAGWGH DATA SEQUENCE LDENVSGYSS SLREALVPLV ADHKCSSPEV YGADISPNML CAGYFDCKSD DATA SEQUENCE ACQGDSGGPL ACEKNGVAYL YGIISWGDGC GRLHKPGVYT RVANYVDWIN DATA SEQUENCE DRI 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 393 A HA 0.000 nan 4.320 nan 0.000 0.244 393 A C 0.000 177.571 177.584 -0.022 0.000 1.274 393 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 393 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 394 c N -1.702 116.872 118.600 -0.044 0.000 3.275 394 c HA 0.827 4.693 4.570 -1.174 0.000 0.345 394 c C 1.123 175.130 174.090 -0.137 0.000 1.257 394 c CA -0.077 56.213 56.329 -0.066 0.000 1.203 394 c CB 0.891 43.347 42.510 -0.089 0.000 1.492 394 c HN 3.095 nan 8.230 nan 0.000 0.484 395 G N 1.134 109.840 108.800 -0.158 0.000 2.148 395 G HA2 -0.149 3.107 3.960 -1.174 0.000 0.254 395 G HA3 -0.149 3.107 3.960 -1.174 0.000 0.254 395 G C -0.139 174.744 174.900 -0.028 0.000 0.981 395 G CA 0.427 45.353 45.100 -0.291 0.000 0.670 395 G HN 1.041 nan 8.290 nan 0.000 0.528 396 R N 0.717 121.268 120.500 0.085 0.000 2.288 396 R HA 0.332 3.968 4.340 -1.174 0.000 0.326 396 R C 0.726 177.047 176.300 0.036 0.000 0.959 396 R CA -0.728 55.408 56.100 0.060 0.000 0.834 396 R CB 0.845 31.152 30.300 0.012 0.000 1.157 396 R HN 0.663 nan 8.270 nan 0.000 0.470 397 R N 2.763 123.224 120.500 -0.065 0.000 2.442 397 R HA 0.158 3.794 4.340 -1.174 0.000 0.291 397 R C -0.268 175.715 176.300 -0.528 0.000 1.069 397 R CA -0.309 55.526 56.100 -0.443 0.000 1.022 397 R CB 0.243 30.117 30.300 -0.710 0.000 0.976 397 R HN 0.700 nan 8.270 nan 0.000 0.443 398 H N -1.583 117.383 119.070 -0.173 0.000 3.628 398 H HA -0.127 3.725 4.556 -1.174 0.000 0.173 398 H C -0.583 174.649 175.328 -0.161 0.000 0.941 398 H CA 0.732 56.653 56.048 -0.212 0.000 1.224 398 H CB -1.169 28.488 29.762 -0.174 0.000 0.992 398 H HN 0.664 nan 8.280 nan 0.000 0.383 399 K N 2.670 123.048 120.400 -0.036 0.000 2.436 399 K HA 0.142 3.758 4.320 -1.174 0.000 0.275 399 K C 0.929 177.503 176.600 -0.044 0.000 0.999 399 K CA 0.284 56.557 56.287 -0.024 0.000 0.980 399 K CB 0.983 33.475 32.500 -0.013 0.000 0.919 399 K HN 0.190 nan 8.250 nan 0.000 0.484 409 I N 1.436 122.046 120.570 0.067 0.000 2.707 409 I HA 0.917 4.383 4.170 -1.174 0.000 0.309 409 I C 1.195 177.343 176.117 0.052 0.000 1.001 409 I CA -0.005 61.328 61.300 0.055 0.000 1.129 409 I CB 2.094 40.126 38.000 0.053 0.000 1.308 409 I HN 0.790 nan 8.210 nan 0.000 0.466 410 G N 2.515 111.337 108.800 0.037 0.000 2.166 410 G HA2 -0.161 3.095 3.960 -1.174 0.000 0.260 410 G HA3 -0.161 3.095 3.960 -1.174 0.000 0.260 410 G C 0.299 175.218 174.900 0.032 0.000 0.986 410 G CA 0.270 45.386 45.100 0.027 0.000 0.683 410 G HN 1.359 nan 8.290 nan 0.000 0.527 411 G N -1.003 107.819 108.800 0.036 0.000 2.820 411 G HA2 0.888 4.144 3.960 -1.174 0.000 0.291 411 G HA3 0.888 4.144 3.960 -1.174 0.000 0.291 411 G C 0.067 174.985 174.900 0.030 0.000 1.323 411 G CA 0.571 45.693 45.100 0.036 0.000 1.055 411 G HN 1.489 nan 8.290 nan 0.000 0.520 412 S N -1.736 113.982 115.700 0.031 0.000 2.715 412 S HA 0.686 4.452 4.470 -1.174 0.000 0.307 412 S C -0.206 174.415 174.600 0.034 0.000 1.119 412 S CA -0.572 57.649 58.200 0.035 0.000 0.937 412 S CB 1.642 64.867 63.200 0.042 0.000 1.150 412 S HN 0.591 nan 8.310 nan 0.000 0.521 413 S N 1.862 117.592 115.700 0.050 0.000 2.481 413 S HA 0.428 4.194 4.470 -1.174 0.000 0.276 413 S C 0.422 175.071 174.600 0.082 0.000 1.247 413 S CA -0.554 57.683 58.200 0.063 0.000 1.053 413 S CB -0.481 62.777 63.200 0.097 0.000 0.925 413 S HN 0.899 nan 8.310 nan 0.000 0.491 414 S N 5.149 120.895 115.700 0.077 0.000 2.592 414 S HA 0.464 4.230 4.470 -1.174 0.000 0.271 414 S C 0.033 174.746 174.600 0.189 0.000 1.326 414 S CA -0.901 57.376 58.200 0.129 0.000 1.024 414 S CB 0.296 63.587 63.200 0.151 0.000 0.921 414 S HN 0.621 nan 8.310 nan 0.000 0.527 415 L N 2.053 123.363 121.223 0.145 0.000 2.397 415 L HA 0.351 3.987 4.340 -1.174 0.000 0.271 415 L C -2.162 174.779 176.870 0.118 0.000 1.148 415 L CA -2.177 52.728 54.840 0.108 0.000 0.825 415 L CB 0.052 42.154 42.059 0.072 0.000 1.117 415 L HN 0.473 nan 8.230 nan 0.000 0.456 416 P HA 0.018 nan 4.420 nan 0.000 0.264 416 P C 0.692 178.121 177.300 0.215 0.000 1.183 416 P CA 0.661 63.712 63.100 -0.081 0.000 0.763 416 P CB 0.610 32.140 31.700 -0.283 0.000 0.807 417 G N 2.144 111.118 108.800 0.290 0.000 2.179 417 G HA2 -0.306 2.950 3.960 -1.174 0.000 0.260 417 G HA3 -0.306 2.950 3.960 -1.174 0.000 0.260 417 G C 1.217 176.045 174.900 -0.120 0.000 0.977 417 G CA 0.490 45.692 45.100 0.171 0.000 0.641 417 G HN 0.473 nan 8.290 nan 0.000 0.533 418 S N -0.085 115.558 115.700 -0.095 0.000 2.481 418 S HA 0.091 3.857 4.470 -1.174 0.000 0.231 418 S C 0.776 174.815 174.600 -0.935 0.000 0.996 418 S CA 0.787 58.750 58.200 -0.395 0.000 0.942 418 S CB -0.071 63.003 63.200 -0.210 0.000 0.768 418 S HN 0.716 nan 8.310 nan 0.000 0.520 419 H N 0.307 119.084 119.070 -0.488 0.000 2.429 419 H HA 0.192 4.044 4.556 -1.174 0.000 0.231 419 H C -2.264 172.552 175.328 -0.853 0.000 1.416 419 H CA -1.324 54.209 56.048 -0.859 0.000 1.443 419 H CB 0.904 30.382 29.762 -0.474 0.000 1.591 419 H HN 0.208 nan 8.280 nan 0.000 0.507 420 P HA -0.104 nan 4.420 nan 0.000 0.230 420 P C 0.884 178.058 177.300 -0.211 0.000 1.158 420 P CA 0.753 63.600 63.100 -0.421 0.000 0.769 420 P CB -0.042 31.446 31.700 -0.353 0.000 0.807 421 W N -1.047 120.295 121.300 0.071 0.000 2.996 421 W HA 0.344 4.299 4.660 -1.175 0.000 0.270 421 W C 0.502 177.079 176.519 0.097 0.000 1.280 421 W CA -0.578 56.808 57.345 0.069 0.000 1.549 421 W CB -1.378 28.105 29.460 0.038 0.000 1.079 421 W HN -0.255 nan 8.180 nan 0.000 0.629 422 L N 2.737 124.012 121.223 0.087 0.000 2.462 422 L HA 0.517 4.153 4.340 -1.174 0.000 0.272 422 L C 0.088 177.089 176.870 0.219 0.000 1.166 422 L CA -0.998 53.947 54.840 0.175 0.000 0.880 422 L CB -0.015 42.058 42.059 0.024 0.000 1.142 422 L HN 0.128 nan 8.230 nan 0.000 0.473 423 A N 4.808 127.764 122.820 0.228 0.000 2.325 423 A HA 0.876 4.492 4.320 -1.174 0.000 0.333 423 A C -0.491 177.226 177.584 0.221 0.000 1.155 423 A CA -0.214 51.950 52.037 0.213 0.000 0.814 423 A CB 1.082 20.165 19.000 0.139 0.000 1.206 423 A HN 1.124 nan 8.150 nan 0.000 0.482 424 A N 2.053 124.973 122.820 0.167 0.000 2.256 424 A HA 0.642 4.258 4.320 -1.174 0.000 0.317 424 A C -0.543 176.854 177.584 -0.312 0.000 1.318 424 A CA -0.284 51.735 52.037 -0.030 0.000 0.894 424 A CB -0.244 18.719 19.000 -0.061 0.000 1.165 424 A HN 0.675 nan 8.150 nan 0.000 0.525 425 I N 2.966 123.124 120.570 -0.687 0.000 2.328 425 I HA 0.228 3.693 4.170 -1.174 0.000 0.287 425 I C -1.194 174.510 176.117 -0.688 0.000 1.012 425 I CA -0.404 60.597 61.300 -0.498 0.000 1.195 425 I CB 0.854 38.679 38.000 -0.291 0.000 1.350 425 I HN 0.586 nan 8.210 nan 0.000 0.464 426 Y N 6.855 127.098 120.300 -0.094 0.000 2.454 426 Y HA 0.445 4.291 4.550 -1.172 0.000 0.345 426 Y C 0.258 176.136 175.900 -0.037 0.000 0.970 426 Y CA -0.508 57.583 58.100 -0.015 0.000 1.204 426 Y CB 0.532 38.995 38.460 0.005 0.000 1.122 426 Y HN 0.406 nan 8.280 nan 0.000 0.514 427 I N 4.065 124.638 120.570 0.005 0.000 2.310 427 I HA 0.336 3.802 4.170 -1.174 0.000 0.287 427 I C 1.124 177.272 176.117 0.052 0.000 1.073 427 I CA -0.208 61.066 61.300 -0.043 0.000 1.216 427 I CB 0.297 38.132 38.000 -0.276 0.000 1.415 427 I HN 0.918 nan 8.210 nan 0.000 0.480 428 G N 5.344 114.197 108.800 0.087 0.000 2.665 428 G HA2 -0.464 2.792 3.960 -1.174 0.000 0.326 428 G HA3 -0.464 2.792 3.960 -1.174 0.000 0.326 428 G C 0.698 175.665 174.900 0.111 0.000 1.231 428 G CA 1.188 46.344 45.100 0.092 0.000 0.992 428 G HN 0.646 nan 8.290 nan 0.000 0.549 429 D N 0.699 121.159 120.400 0.100 0.000 2.123 429 D HA 0.144 4.080 4.640 -1.174 0.000 0.200 429 D C 2.244 178.647 176.300 0.173 0.000 0.976 429 D CA 1.820 55.889 54.000 0.116 0.000 0.831 429 D CB -0.130 40.717 40.800 0.080 0.000 0.974 429 D HN 0.739 nan 8.370 nan 0.000 0.469 430 S N -1.541 114.249 115.700 0.150 0.000 2.652 430 S HA 0.400 4.166 4.470 -1.174 0.000 0.267 430 S C -0.315 174.435 174.600 0.249 0.000 1.201 430 S CA -0.889 57.433 58.200 0.203 0.000 0.996 430 S CB 1.092 64.360 63.200 0.112 0.000 1.054 430 S HN 0.202 nan 8.310 nan 0.000 0.561 431 F N -1.419 118.570 119.950 0.065 0.000 2.613 431 F HA 0.693 4.515 4.527 -1.175 0.000 0.310 431 F C -1.211 174.563 175.800 -0.044 0.000 1.085 431 F CA -0.611 57.345 58.000 -0.074 0.000 0.945 431 F CB 1.609 40.512 39.000 -0.162 0.000 1.298 431 F HN 0.924 nan 8.300 nan 0.000 0.455 432 C N 2.346 120.909 119.300 -1.228 0.000 3.312 432 C HA 0.898 4.654 4.460 -1.174 0.000 0.332 432 C C -0.513 173.867 174.990 -1.016 0.000 1.340 432 C CA -0.475 58.077 59.018 -0.776 0.000 1.265 432 C CB 1.139 28.621 27.740 -0.430 0.000 1.563 432 C HN 1.138 nan 8.230 nan 0.000 0.471 433 A N 0.591 123.171 122.820 -0.399 0.000 2.344 433 A HA 1.056 4.672 4.320 -1.174 0.000 0.307 433 A C -0.082 177.462 177.584 -0.065 0.000 1.151 433 A CA 0.214 52.153 52.037 -0.164 0.000 0.842 433 A CB 1.374 20.455 19.000 0.135 0.000 1.350 433 A HN 1.854 nan 8.150 nan 0.000 0.459 434 G N -1.328 107.489 108.800 0.028 0.000 2.663 434 G HA2 0.558 3.814 3.960 -1.174 0.000 0.299 434 G HA3 0.558 3.814 3.960 -1.174 0.000 0.299 434 G C -1.283 173.689 174.900 0.119 0.000 1.372 434 G CA -0.230 44.898 45.100 0.048 0.000 0.781 434 G HN 0.958 nan 8.290 nan 0.000 0.491 435 S N -0.631 115.142 115.700 0.121 0.000 2.502 435 S HA 0.486 4.251 4.470 -1.174 0.000 0.304 435 S C -0.692 174.010 174.600 0.171 0.000 1.097 435 S CA -0.453 57.860 58.200 0.188 0.000 1.045 435 S CB 1.686 64.973 63.200 0.145 0.000 1.019 435 S HN 0.691 nan 8.310 nan 0.000 0.481 436 L N 5.009 126.368 121.223 0.227 0.000 2.385 436 L HA 0.285 3.921 4.340 -1.174 0.000 0.281 436 L C 0.808 177.779 176.870 0.167 0.000 1.106 436 L CA 0.271 55.224 54.840 0.187 0.000 0.856 436 L CB 0.574 42.748 42.059 0.192 0.000 1.186 436 L HN 0.632 nan 8.230 nan 0.000 0.453 437 V N 1.770 121.777 119.914 0.156 0.000 3.661 437 V HA 0.357 3.773 4.120 -1.174 0.000 0.271 437 V C 0.313 176.521 176.094 0.190 0.000 1.315 437 V CA 0.135 62.508 62.300 0.122 0.000 1.072 437 V CB -0.626 31.247 31.823 0.083 0.000 0.830 437 V HN 0.881 nan 8.190 nan 0.000 0.443 438 H N 0.239 119.379 119.070 0.116 0.000 3.094 438 H HA 0.197 4.048 4.556 -1.174 0.000 0.346 438 H C 0.904 176.301 175.328 0.116 0.000 1.238 438 H CA 0.536 56.663 56.048 0.132 0.000 1.209 438 H CB 2.308 32.194 29.762 0.206 0.000 1.911 438 H HN 0.179 nan 8.280 nan 0.000 0.540 439 T N -0.272 114.127 114.554 -0.259 0.000 2.918 439 T HA -0.105 3.541 4.350 -1.174 0.000 0.271 439 T C 1.397 176.070 174.700 -0.046 0.000 1.104 439 T CA 1.665 63.684 62.100 -0.134 0.000 1.114 439 T CB -0.639 68.118 68.868 -0.186 0.000 0.855 439 T HN 0.448 nan 8.240 nan 0.000 0.518 440 C N -0.786 118.685 119.300 0.285 0.000 3.228 440 C HA 0.490 4.246 4.460 -1.174 0.000 0.290 440 C C -0.224 174.585 174.990 -0.301 0.000 1.301 440 C CA -1.534 57.451 59.018 -0.055 0.000 1.703 440 C CB -0.996 26.696 27.740 -0.080 0.000 2.141 440 C HN 0.675 nan 8.230 nan 0.000 0.656 441 W N -0.051 121.296 121.300 0.079 0.000 2.883 441 W HA 0.640 4.596 4.660 -1.174 0.000 0.335 441 W C -0.855 175.664 176.519 -0.001 0.000 1.083 441 W CA -0.556 56.787 57.345 -0.005 0.000 1.233 441 W CB 0.905 30.340 29.460 -0.043 0.000 1.412 441 W HN -0.367 nan 8.180 nan 0.000 0.490 442 V N 3.309 123.361 119.914 0.230 0.000 2.555 442 V HA 0.545 3.961 4.120 -1.174 0.000 0.302 442 V C -0.566 175.601 176.094 0.120 0.000 1.038 442 V CA -1.161 61.223 62.300 0.139 0.000 0.887 442 V CB 1.744 33.611 31.823 0.073 0.000 0.991 442 V HN 0.297 nan 8.190 nan 0.000 0.434 443 V N 3.571 123.535 119.914 0.083 0.000 2.398 443 V HA 0.699 4.115 4.120 -1.174 0.000 0.286 443 V C 0.174 176.263 176.094 -0.008 0.000 1.026 443 V CA 0.208 62.526 62.300 0.031 0.000 0.868 443 V CB 1.553 33.390 31.823 0.022 0.000 0.982 443 V HN 0.985 nan 8.190 nan 0.000 0.443 444 S N 3.457 119.120 115.700 -0.062 0.000 2.851 444 S HA 0.880 4.646 4.470 -1.174 0.000 0.313 444 S C -0.539 173.959 174.600 -0.169 0.000 1.163 444 S CA 0.015 58.166 58.200 -0.082 0.000 0.850 444 S CB 1.804 64.995 63.200 -0.015 0.000 1.245 444 S HN 1.061 nan 8.310 nan 0.000 0.558 445 A N 0.794 123.481 122.820 -0.222 0.000 2.301 445 A HA 0.718 4.334 4.320 -1.174 0.000 0.298 445 A C 1.187 178.535 177.584 -0.394 0.000 1.185 445 A CA 0.146 51.952 52.037 -0.385 0.000 0.830 445 A CB 0.293 18.945 19.000 -0.580 0.000 1.112 445 A HN 1.290 nan 8.150 nan 0.000 0.508 446 A N 1.840 124.360 122.820 -0.499 0.000 1.883 446 A HA -0.207 3.409 4.320 -1.174 0.000 0.217 446 A C 1.883 179.235 177.584 -0.387 0.000 1.186 446 A CA 1.958 53.641 52.037 -0.591 0.000 0.624 446 A CB -1.223 16.978 19.000 -1.332 0.000 0.822 446 A HN 1.142 nan 8.150 nan 0.000 0.444 447 H N -1.250 117.599 119.070 -0.369 0.000 2.460 447 H HA -0.166 3.686 4.556 -1.174 0.000 0.297 447 H C 1.766 177.065 175.328 -0.049 0.000 1.103 447 H CA 1.542 57.516 56.048 -0.123 0.000 1.292 447 H CB -0.911 28.630 29.762 -0.368 0.000 1.376 447 H HN 0.435 nan 8.280 nan 0.000 0.531 448 C N 0.341 119.397 119.300 -0.407 0.000 2.466 448 C HA -0.008 3.748 4.460 -1.174 0.000 0.283 448 C C 1.337 175.976 174.990 -0.586 0.000 1.472 448 C CA 0.394 59.182 59.018 -0.382 0.000 1.765 448 C CB -1.664 25.759 27.740 -0.528 0.000 1.724 448 C HN 0.507 nan 8.230 nan 0.000 0.560 449 F N -0.895 118.887 119.950 -0.279 0.000 2.798 449 F HA 0.125 3.948 4.527 -1.175 0.000 0.328 449 F C 2.058 177.663 175.800 -0.326 0.000 1.098 449 F CA 0.001 57.706 58.000 -0.491 0.000 1.172 449 F CB -0.818 37.751 39.000 -0.719 0.000 1.072 449 F HN -0.117 nan 8.300 nan 0.000 0.555 450 S N 0.288 116.053 115.700 0.108 0.000 2.406 450 S HA -0.309 3.457 4.470 -1.174 0.000 0.242 450 S C 1.859 176.540 174.600 0.136 0.000 1.079 450 S CA 2.309 60.636 58.200 0.211 0.000 1.133 450 S CB -0.827 62.557 63.200 0.306 0.000 1.005 450 S HN 0.620 nan 8.310 nan 0.000 0.443 451 H N 1.699 120.822 119.070 0.088 0.000 2.566 451 H HA 0.210 4.062 4.556 -1.174 0.000 0.277 451 H C 0.362 175.750 175.328 0.100 0.000 1.046 451 H CA 0.821 56.913 56.048 0.074 0.000 1.172 451 H CB -1.417 28.371 29.762 0.044 0.000 1.319 451 H HN 0.381 nan 8.280 nan 0.000 0.621 452 S N 0.495 116.117 115.700 -0.130 0.000 3.254 452 S HA -0.128 3.638 4.470 -1.174 0.000 0.327 452 S C -2.227 172.405 174.600 0.053 0.000 0.892 452 S CA 0.143 58.381 58.200 0.062 0.000 1.357 452 S CB -1.508 61.799 63.200 0.177 0.000 1.022 452 S HN 0.620 nan 8.310 nan 0.000 0.524 453 P HA 0.452 nan 4.420 nan 0.000 0.276 453 P C -2.646 174.771 177.300 0.196 0.000 1.244 453 P CA -1.840 61.291 63.100 0.051 0.000 0.801 453 P CB -0.162 31.501 31.700 -0.062 0.000 1.006 454 P HA 0.233 nan 4.420 nan 0.000 0.271 454 P C 1.188 178.596 177.300 0.179 0.000 1.220 454 P CA -0.129 63.062 63.100 0.151 0.000 0.768 454 P CB 0.429 32.192 31.700 0.105 0.000 0.848 455 R N 2.586 123.193 120.500 0.179 0.000 2.162 455 R HA -0.225 3.411 4.340 -1.174 0.000 0.245 455 R C 1.356 177.739 176.300 0.139 0.000 1.129 455 R CA 2.296 58.502 56.100 0.176 0.000 0.940 455 R CB -0.841 29.508 30.300 0.082 0.000 0.875 455 R HN 0.659 nan 8.270 nan 0.000 0.437 456 D N 0.107 120.563 120.400 0.094 0.000 2.411 456 D HA -0.100 3.836 4.640 -1.174 0.000 0.226 456 D C 0.958 177.306 176.300 0.079 0.000 0.988 456 D CA 1.179 55.224 54.000 0.075 0.000 0.938 456 D CB -0.096 40.735 40.800 0.052 0.000 0.883 456 D HN 0.339 nan 8.370 nan 0.000 0.525 457 S N -0.527 115.232 115.700 0.099 0.000 2.540 457 S HA 0.214 3.979 4.470 -1.174 0.000 0.218 457 S C 0.520 175.181 174.600 0.101 0.000 0.977 457 S CA -0.590 57.664 58.200 0.091 0.000 0.918 457 S CB 0.383 63.639 63.200 0.093 0.000 0.806 457 S HN 0.042 nan 8.310 nan 0.000 0.496 458 V N 1.597 121.585 119.914 0.124 0.000 2.459 458 V HA 0.721 4.137 4.120 -1.174 0.000 0.295 458 V C -0.173 176.008 176.094 0.145 0.000 1.029 458 V CA -0.515 61.870 62.300 0.142 0.000 0.874 458 V CB 1.444 33.394 31.823 0.210 0.000 0.985 458 V HN 0.332 nan 8.190 nan 0.000 0.438 459 S N 3.194 118.994 115.700 0.166 0.000 2.538 459 S HA 0.788 4.554 4.470 -1.174 0.000 0.288 459 S C -1.078 173.655 174.600 0.222 0.000 1.108 459 S CA -0.440 57.870 58.200 0.184 0.000 0.971 459 S CB 1.774 65.072 63.200 0.162 0.000 1.041 459 S HN 0.484 nan 8.310 nan 0.000 0.483 460 V N 4.750 124.795 119.914 0.219 0.000 2.444 460 V HA 0.559 3.975 4.120 -1.174 0.000 0.294 460 V C -0.665 175.597 176.094 0.280 0.000 1.022 460 V CA -0.655 61.771 62.300 0.210 0.000 0.850 460 V CB 1.639 33.560 31.823 0.163 0.000 0.992 460 V HN 0.698 nan 8.190 nan 0.000 0.426 461 V N 6.481 126.543 119.914 0.247 0.000 2.384 461 V HA 0.511 3.927 4.120 -1.174 0.000 0.287 461 V C -0.137 176.097 176.094 0.233 0.000 1.020 461 V CA -0.467 61.972 62.300 0.232 0.000 0.850 461 V CB 1.549 33.487 31.823 0.192 0.000 0.987 461 V HN 0.642 nan 8.190 nan 0.000 0.436 462 L N 3.439 124.820 121.223 0.264 0.000 2.344 462 L HA 0.735 4.371 4.340 -1.174 0.000 0.272 462 L C 1.313 178.308 176.870 0.209 0.000 1.035 462 L CA -0.143 54.843 54.840 0.244 0.000 0.807 462 L CB 1.414 43.635 42.059 0.270 0.000 1.237 462 L HN 0.881 nan 8.230 nan 0.000 0.442 463 G N 1.148 110.072 108.800 0.207 0.000 2.153 463 G HA2 -0.309 2.947 3.960 -1.174 0.000 0.252 463 G HA3 -0.309 2.947 3.960 -1.174 0.000 0.252 463 G C 0.108 175.114 174.900 0.177 0.000 0.994 463 G CA 0.413 45.635 45.100 0.203 0.000 0.698 463 G HN 0.685 nan 8.290 nan 0.000 0.521 464 Q N -0.925 119.015 119.800 0.233 0.000 2.327 464 Q HA 0.578 4.214 4.340 -1.174 0.000 0.254 464 Q C 0.983 177.215 176.000 0.386 0.000 0.952 464 Q CA -0.121 55.821 55.803 0.232 0.000 0.884 464 Q CB 0.642 29.472 28.738 0.154 0.000 1.224 464 Q HN 0.583 nan 8.270 nan 0.000 0.422 465 H N 2.670 121.823 119.070 0.139 0.000 2.247 465 H HA 0.282 4.134 4.556 -1.173 0.000 0.267 465 H C -0.655 174.754 175.328 0.135 0.000 0.952 465 H CA 0.200 56.267 56.048 0.032 0.000 1.250 465 H CB 0.329 29.858 29.762 -0.389 0.000 1.441 465 H HN 0.537 nan 8.280 nan 0.000 0.553 466 F N 1.171 121.274 119.950 0.255 0.000 2.412 466 F HA 0.120 3.943 4.527 -1.174 0.000 0.348 466 F C 1.154 176.954 175.800 0.001 0.000 1.102 466 F CA -0.490 57.611 58.000 0.168 0.000 1.196 466 F CB 0.151 39.237 39.000 0.143 0.000 1.144 466 F HN 0.171 nan 8.300 nan 0.000 0.541 467 F N 2.469 122.383 119.950 -0.061 0.000 2.132 467 F HA -0.384 3.439 4.527 -1.173 0.000 0.294 467 F C 1.825 177.361 175.800 -0.441 0.000 1.157 467 F CA 2.346 60.012 58.000 -0.557 0.000 1.258 467 F CB -0.269 38.514 39.000 -0.363 0.000 0.927 467 F HN 0.467 nan 8.300 nan 0.000 0.535 468 N N 0.623 118.959 118.700 -0.607 0.000 2.467 468 N HA 0.152 4.188 4.740 -1.174 0.000 0.278 468 N C -1.140 174.190 175.510 -0.299 0.000 1.306 468 N CA -0.046 52.622 53.050 -0.636 0.000 0.905 468 N CB -0.060 38.125 38.487 -0.503 0.000 1.236 468 N HN 0.199 nan 8.380 nan 0.000 0.509 469 R N 0.112 120.509 120.500 -0.171 0.000 2.445 469 R HA 0.341 3.977 4.340 -1.174 0.000 0.308 469 R C -0.227 176.047 176.300 -0.043 0.000 0.961 469 R CA -0.393 55.678 56.100 -0.049 0.000 0.862 469 R CB 1.387 31.749 30.300 0.104 0.000 1.144 469 R HN 0.201 nan 8.270 nan 0.000 0.447 470 T N -0.467 114.052 114.554 -0.057 0.000 2.907 470 T HA 0.538 4.184 4.350 -1.174 0.000 0.284 470 T C 0.399 175.086 174.700 -0.023 0.000 1.004 470 T CA -0.454 61.616 62.100 -0.051 0.000 1.063 470 T CB 1.977 70.797 68.868 -0.080 0.000 0.992 470 T HN 0.390 nan 8.240 nan 0.000 0.483 471 T N 1.216 115.753 114.554 -0.027 0.000 2.598 471 T HA 0.380 4.026 4.350 -1.174 0.000 0.254 471 T C 0.281 174.952 174.700 -0.048 0.000 0.889 471 T CA -0.322 61.759 62.100 -0.033 0.000 1.091 471 T CB 0.657 69.492 68.868 -0.054 0.000 1.437 471 T HN 0.765 nan 8.240 nan 0.000 0.542 472 D N 0.212 120.576 120.400 -0.061 0.000 2.360 472 D HA 0.082 4.018 4.640 -1.174 0.000 0.210 472 D C 1.505 177.774 176.300 -0.051 0.000 1.047 472 D CA 0.051 54.022 54.000 -0.049 0.000 0.854 472 D CB -0.083 40.693 40.800 -0.040 0.000 0.936 472 D HN 0.294 nan 8.370 nan 0.000 0.514 473 V N -2.354 117.503 119.914 -0.095 0.000 3.645 473 V HA 0.220 3.636 4.120 -1.174 0.000 0.275 473 V C 0.777 176.863 176.094 -0.014 0.000 1.356 473 V CA 0.258 62.510 62.300 -0.080 0.000 1.051 473 V CB -0.681 30.943 31.823 -0.331 0.000 0.828 473 V HN 0.186 nan 8.190 nan 0.000 0.441 474 T N 0.289 114.828 114.554 -0.024 0.000 2.899 474 T HA 0.582 4.228 4.350 -1.174 0.000 0.295 474 T C -0.330 174.377 174.700 0.012 0.000 1.033 474 T CA -0.218 61.894 62.100 0.020 0.000 1.084 474 T CB 1.307 70.177 68.868 0.003 0.000 0.979 474 T HN 0.576 nan 8.240 nan 0.000 0.532 475 Q N 1.190 121.021 119.800 0.052 0.000 2.303 475 Q HA 0.451 4.087 4.340 -1.174 0.000 0.267 475 Q C -0.526 175.436 176.000 -0.064 0.000 1.011 475 Q CA -0.716 55.065 55.803 -0.038 0.000 0.740 475 Q CB 2.016 30.842 28.738 0.147 0.000 1.250 475 Q HN 0.926 nan 8.270 nan 0.000 0.458 476 T N -0.192 114.202 114.554 -0.266 0.000 2.824 476 T HA 0.760 4.406 4.350 -1.174 0.000 0.280 476 T C -0.720 173.760 174.700 -0.368 0.000 0.995 476 T CA -0.293 61.728 62.100 -0.131 0.000 1.009 476 T CB 0.521 69.347 68.868 -0.071 0.000 0.955 476 T HN 0.265 nan 8.240 nan 0.000 0.452 477 F N 1.028 120.994 119.950 0.026 0.000 2.593 477 F HA 0.747 4.570 4.527 -1.174 0.000 0.320 477 F C 0.937 176.749 175.800 0.019 0.000 1.060 477 F CA -0.901 57.107 58.000 0.014 0.000 0.940 477 F CB 1.809 40.812 39.000 0.006 0.000 1.268 477 F HN 0.951 nan 8.300 nan 0.000 0.475 478 G N 0.333 109.258 108.800 0.209 0.000 2.537 478 G HA2 0.682 3.938 3.960 -1.174 0.000 0.297 478 G HA3 0.682 3.938 3.960 -1.174 0.000 0.297 478 G C -0.935 174.037 174.900 0.120 0.000 1.310 478 G CA -0.743 44.435 45.100 0.129 0.000 1.027 478 G HN 0.789 nan 8.290 nan 0.000 0.505 479 I N -3.885 116.732 120.570 0.077 0.000 2.892 479 I HA 0.586 4.052 4.170 -1.174 0.000 0.306 479 I C 0.233 176.341 176.117 -0.015 0.000 1.078 479 I CA -0.972 60.344 61.300 0.026 0.000 1.032 479 I CB 2.654 40.695 38.000 0.068 0.000 1.229 479 I HN 0.363 nan 8.210 nan 0.000 0.435 480 E N 2.275 122.422 120.200 -0.090 0.000 2.102 480 E HA 0.071 3.717 4.350 -1.174 0.000 0.190 480 E C 0.005 176.536 176.600 -0.116 0.000 0.971 480 E CA 0.977 57.312 56.400 -0.108 0.000 0.821 480 E CB 0.207 29.805 29.700 -0.170 0.000 0.777 480 E HN 0.664 nan 8.360 nan 0.000 0.460 481 K N -0.224 120.093 120.400 -0.137 0.000 2.736 481 K HA 0.099 3.715 4.320 -1.174 0.000 0.290 481 K C -1.757 174.766 176.600 -0.128 0.000 1.033 481 K CA -0.713 55.458 56.287 -0.194 0.000 0.852 481 K CB 0.281 32.651 32.500 -0.216 0.000 1.494 481 K HN -0.050 nan 8.250 nan 0.000 0.378 482 Y N -0.229 120.000 120.300 -0.119 0.000 2.350 482 Y HA 0.719 4.565 4.550 -1.173 0.000 0.338 482 Y C -0.353 175.471 175.900 -0.126 0.000 0.961 482 Y CA -1.288 56.679 58.100 -0.222 0.000 1.100 482 Y CB 1.269 39.395 38.460 -0.557 0.000 1.179 482 Y HN 0.402 nan 8.280 nan 0.000 0.454 483 I N 6.570 127.194 120.570 0.090 0.000 2.359 483 I HA 0.339 3.805 4.170 -1.174 0.000 0.284 483 I C -2.402 173.832 176.117 0.195 0.000 1.018 483 I CA -2.287 59.093 61.300 0.132 0.000 1.173 483 I CB 1.729 39.815 38.000 0.144 0.000 1.326 483 I HN 0.433 nan 8.210 nan 0.000 0.462 484 P HA 0.009 nan 4.420 nan 0.000 0.277 484 P C -0.730 176.649 177.300 0.133 0.000 1.240 484 P CA -0.354 62.789 63.100 0.070 0.000 0.798 484 P CB 0.766 32.497 31.700 0.051 0.000 0.979 485 Y N 2.005 122.163 120.300 -0.237 0.000 2.895 485 Y HA -0.136 3.711 4.550 -1.172 0.000 0.334 485 Y C 1.731 177.496 175.900 -0.224 0.000 1.261 485 Y CA 1.186 58.906 58.100 -0.634 0.000 1.560 485 Y CB -0.368 37.673 38.460 -0.698 0.000 1.253 485 Y HN 0.407 nan 8.280 nan 0.000 0.582 486 T N 5.429 119.519 114.554 -0.774 0.000 2.653 486 T HA -0.251 3.395 4.350 -1.174 0.000 0.268 486 T C 1.780 176.261 174.700 -0.365 0.000 1.035 486 T CA 2.035 63.894 62.100 -0.401 0.000 1.154 486 T CB -0.296 68.390 68.868 -0.303 0.000 0.862 486 T HN 0.676 nan 8.240 nan 0.000 0.441 487 L N -0.029 120.816 121.223 -0.630 0.000 2.675 487 L HA 0.183 3.819 4.340 -1.174 0.000 0.239 487 L C 0.417 177.327 176.870 0.067 0.000 1.151 487 L CA -0.182 54.519 54.840 -0.232 0.000 0.905 487 L CB -0.563 41.303 42.059 -0.322 0.000 1.057 487 L HN 0.281 nan 8.230 nan 0.000 0.435 488 Y N 1.543 121.851 120.300 0.013 0.000 2.335 488 Y HA 0.243 4.088 4.550 -1.175 0.000 0.331 488 Y C 0.506 176.457 175.900 0.085 0.000 1.094 488 Y CA -0.903 57.270 58.100 0.120 0.000 1.253 488 Y CB 0.826 39.340 38.460 0.092 0.000 1.203 488 Y HN 0.068 nan 8.280 nan 0.000 0.508 489 S N 4.058 119.425 115.700 -0.555 0.000 2.547 489 S HA 0.364 4.130 4.470 -1.174 0.000 0.281 489 S C 0.440 174.699 174.600 -0.569 0.000 1.118 489 S CA -0.380 57.598 58.200 -0.371 0.000 0.947 489 S CB 0.997 64.171 63.200 -0.044 0.000 1.053 489 S HN 0.811 nan 8.310 nan 0.000 0.482 490 V N -0.647 118.965 119.914 -0.502 0.000 2.469 490 V HA -0.108 3.308 4.120 -1.174 0.000 0.251 490 V C 1.631 177.474 176.094 -0.420 0.000 1.064 490 V CA 1.455 63.478 62.300 -0.461 0.000 1.066 490 V CB -1.577 29.930 31.823 -0.527 0.000 0.667 490 V HN 0.808 nan 8.190 nan 0.000 0.461 491 F N 1.191 121.111 119.950 -0.049 0.000 2.722 491 F HA 0.220 4.042 4.527 -1.174 0.000 0.298 491 F C 1.265 177.046 175.800 -0.033 0.000 1.175 491 F CA 0.727 58.712 58.000 -0.025 0.000 1.462 491 F CB -0.597 38.393 39.000 -0.018 0.000 1.111 491 F HN 0.381 nan 8.300 nan 0.000 0.592 492 N N -0.399 118.306 118.700 0.008 0.000 2.884 492 N HA 0.125 4.161 4.740 -1.174 0.000 0.211 492 N C -2.507 172.950 175.510 -0.088 0.000 1.442 492 N CA -0.920 52.133 53.050 0.005 0.000 0.757 492 N CB 0.761 39.262 38.487 0.024 0.000 1.461 492 N HN -0.160 nan 8.380 nan 0.000 0.557 493 P HA 0.103 nan 4.420 nan 0.000 0.230 493 P C 0.957 178.475 177.300 0.363 0.000 1.158 493 P CA 0.672 63.880 63.100 0.181 0.000 0.769 493 P CB 0.576 32.523 31.700 0.411 0.000 0.807 494 S N -1.124 114.753 115.700 0.295 0.000 2.406 494 S HA -0.009 3.757 4.470 -1.174 0.000 0.224 494 S C 0.844 175.499 174.600 0.091 0.000 1.030 494 S CA 0.458 58.811 58.200 0.256 0.000 0.958 494 S CB -0.552 62.823 63.200 0.292 0.000 0.811 494 S HN 0.194 nan 8.310 nan 0.000 0.489 495 D N 0.033 120.457 120.400 0.040 0.000 2.283 495 D HA 0.204 4.140 4.640 -1.174 0.000 0.248 495 D C -0.060 176.254 176.300 0.022 0.000 1.072 495 D CA -0.020 53.916 54.000 -0.106 0.000 0.929 495 D CB 0.270 40.909 40.800 -0.268 0.000 1.182 495 D HN 0.162 nan 8.370 nan 0.000 0.433 496 H N 0.579 119.708 119.070 0.098 0.000 2.820 496 H HA -0.199 3.654 4.556 -1.172 0.000 0.295 496 H C -0.563 174.741 175.328 -0.040 0.000 1.187 496 H CA 0.785 56.844 56.048 0.018 0.000 1.144 496 H CB -1.625 28.300 29.762 0.272 0.000 1.354 496 H HN 0.414 nan 8.280 nan 0.000 0.395 497 D N 0.967 121.344 120.400 -0.038 0.000 2.441 497 D HA 0.372 4.308 4.640 -1.174 0.000 0.243 497 D C 0.284 176.346 176.300 -0.395 0.000 1.257 497 D CA 0.086 53.941 54.000 -0.242 0.000 1.027 497 D CB -0.323 40.360 40.800 -0.194 0.000 1.084 497 D HN 0.441 nan 8.370 nan 0.000 0.514 498 L N 3.197 124.132 121.223 -0.480 0.000 2.614 498 L HA 0.454 4.090 4.340 -1.174 0.000 0.264 498 L C -1.900 174.766 176.870 -0.341 0.000 0.940 498 L CA -0.630 53.945 54.840 -0.442 0.000 0.903 498 L CB 1.724 43.389 42.059 -0.658 0.000 1.306 498 L HN -0.003 nan 8.230 nan 0.000 0.410 499 V N 5.306 125.064 119.914 -0.259 0.000 2.823 499 V HA 0.653 4.069 4.120 -1.174 0.000 0.312 499 V C -1.437 174.605 176.094 -0.087 0.000 1.072 499 V CA -0.590 61.594 62.300 -0.193 0.000 0.937 499 V CB 2.264 33.860 31.823 -0.380 0.000 1.013 499 V HN 0.672 nan 8.190 nan 0.000 0.430 500 L N 6.558 127.803 121.223 0.038 0.000 2.313 500 L HA 0.672 4.308 4.340 -1.174 0.000 0.283 500 L C -0.569 176.389 176.870 0.147 0.000 1.013 500 L CA 0.025 54.946 54.840 0.135 0.000 0.816 500 L CB 1.384 43.550 42.059 0.179 0.000 1.236 500 L HN 0.580 nan 8.230 nan 0.000 0.419 501 I N 4.718 125.382 120.570 0.157 0.000 2.433 501 I HA 0.490 3.956 4.170 -1.174 0.000 0.292 501 I C -0.095 176.024 176.117 0.002 0.000 1.001 501 I CA -0.798 60.533 61.300 0.053 0.000 1.119 501 I CB 1.563 39.544 38.000 -0.032 0.000 1.289 501 I HN 0.405 nan 8.210 nan 0.000 0.438 502 R N 7.053 127.382 120.500 -0.284 0.000 2.215 502 R HA 0.477 4.113 4.340 -1.174 0.000 0.336 502 R C -0.821 175.183 176.300 -0.493 0.000 0.996 502 R CA -0.725 54.858 56.100 -0.861 0.000 0.847 502 R CB 0.675 30.271 30.300 -1.174 0.000 1.127 502 R HN 0.640 nan 8.270 nan 0.000 0.465 503 L N 3.177 124.124 121.223 -0.460 0.000 2.483 503 L HA 0.147 3.783 4.340 -1.174 0.000 0.276 503 L C 1.048 177.786 176.870 -0.219 0.000 1.213 503 L CA 0.369 55.030 54.840 -0.298 0.000 0.843 503 L CB 0.198 41.973 42.059 -0.474 0.000 1.107 503 L HN 0.304 nan 8.230 nan 0.000 0.487 504 K N 2.867 123.238 120.400 -0.049 0.000 2.276 504 K HA 0.184 3.800 4.320 -1.174 0.000 0.283 504 K C -0.382 176.269 176.600 0.085 0.000 1.044 504 K CA -0.533 55.754 56.287 0.000 0.000 0.944 504 K CB 0.707 33.233 32.500 0.045 0.000 1.012 504 K HN 0.421 nan 8.250 nan 0.000 0.472 505 K N 3.270 123.692 120.400 0.037 0.000 2.326 505 K HA 0.073 3.689 4.320 -1.174 0.000 0.275 505 K C -0.476 176.190 176.600 0.111 0.000 1.018 505 K CA 0.245 56.582 56.287 0.082 0.000 0.962 505 K CB 0.727 33.244 32.500 0.029 0.000 0.953 505 K HN 0.387 nan 8.250 nan 0.000 0.475 506 K N 1.311 121.800 120.400 0.148 0.000 2.389 506 K HA 0.173 3.789 4.320 -1.174 0.000 0.261 506 K C -0.010 176.622 176.600 0.054 0.000 1.014 506 K CA -0.310 56.021 56.287 0.073 0.000 0.920 506 K CB 1.532 34.045 32.500 0.021 0.000 1.149 506 K HN 0.900 nan 8.250 nan 0.000 0.444 507 G N 3.359 112.177 108.800 0.030 0.000 2.295 507 G HA2 -0.301 2.954 3.960 -1.174 0.000 0.287 507 G HA3 -0.301 2.954 3.960 -1.174 0.000 0.287 507 G C 0.080 174.998 174.900 0.030 0.000 1.055 507 G CA 0.637 45.751 45.100 0.023 0.000 0.922 507 G HN 0.970 nan 8.290 nan 0.000 0.503 508 D N -2.571 117.848 120.400 0.031 0.000 2.708 508 D HA -0.210 3.726 4.640 -1.174 0.000 0.236 508 D C 1.372 177.696 176.300 0.039 0.000 1.146 508 D CA 2.137 56.154 54.000 0.029 0.000 0.662 508 D CB -0.229 40.584 40.800 0.021 0.000 1.059 508 D HN 0.831 nan 8.370 nan 0.000 0.428 509 R N -0.661 119.875 120.500 0.060 0.000 2.580 509 R HA 0.594 4.230 4.340 -1.174 0.000 0.169 509 R C 0.624 176.973 176.300 0.081 0.000 1.399 509 R CA 1.207 57.350 56.100 0.072 0.000 1.206 509 R CB 0.032 30.384 30.300 0.088 0.000 1.215 509 R HN 0.418 nan 8.270 nan 0.000 0.486 510 C N -2.330 117.064 119.300 0.157 0.000 0.168 510 C HA 0.084 3.840 4.460 -1.174 0.000 0.017 510 C C -0.469 174.616 174.990 0.158 0.000 0.171 510 C CA -1.039 58.034 59.018 0.092 0.000 0.499 510 C CB -1.646 26.053 27.740 -0.068 0.000 3.212 510 C HN 0.770 nan 8.230 nan 0.000 1.118 511 A N 1.288 124.030 122.820 -0.131 0.000 2.492 511 A HA 0.480 4.095 4.320 -1.174 0.000 0.254 511 A C 0.230 177.878 177.584 0.108 0.000 1.091 511 A CA 1.105 53.173 52.037 0.052 0.000 0.768 511 A CB 0.035 18.974 19.000 -0.102 0.000 1.028 511 A HN 0.895 nan 8.150 nan 0.000 0.498 512 T N 4.583 119.244 114.554 0.177 0.000 2.733 512 T HA 0.290 3.936 4.350 -1.174 0.000 0.294 512 T C 0.586 175.342 174.700 0.094 0.000 0.956 512 T CA -0.259 61.909 62.100 0.112 0.000 0.987 512 T CB 0.128 69.064 68.868 0.114 0.000 0.920 512 T HN 0.702 nan 8.240 nan 0.000 0.470 513 R N 2.429 122.964 120.500 0.058 0.000 2.756 513 R HA 0.412 4.048 4.340 -1.174 0.000 0.264 513 R C 0.604 176.938 176.300 0.057 0.000 1.026 513 R CA -0.174 55.956 56.100 0.050 0.000 1.121 513 R CB 0.236 30.552 30.300 0.026 0.000 0.999 513 R HN 0.816 nan 8.270 nan 0.000 0.449 514 S N -0.638 115.090 115.700 0.047 0.000 2.660 514 S HA 0.002 3.768 4.470 -1.174 0.000 0.264 514 S C 0.189 174.766 174.600 -0.037 0.000 1.131 514 S CA -1.024 57.200 58.200 0.040 0.000 0.846 514 S CB 1.107 64.375 63.200 0.113 0.000 1.151 514 S HN 0.648 nan 8.310 nan 0.000 0.486 515 Q N -0.561 119.157 119.800 -0.137 0.000 2.500 515 Q HA 0.128 3.764 4.340 -1.174 0.000 0.213 515 Q C 0.156 175.738 176.000 -0.698 0.000 0.974 515 Q CA 1.211 56.764 55.803 -0.417 0.000 0.918 515 Q CB -0.336 28.053 28.738 -0.582 0.000 0.980 515 Q HN 0.692 nan 8.270 nan 0.000 0.505 516 F N -1.597 118.362 119.950 0.016 0.000 2.752 516 F HA 0.156 3.978 4.527 -1.174 0.000 0.310 516 F C 0.367 176.162 175.800 -0.008 0.000 1.097 516 F CA -0.128 57.871 58.000 -0.002 0.000 1.238 516 F CB 1.123 40.134 39.000 0.019 0.000 1.061 516 F HN -0.323 nan 8.300 nan 0.000 0.591 517 V N 1.567 121.567 119.914 0.144 0.000 2.407 517 V HA 0.511 3.927 4.120 -1.174 0.000 0.291 517 V C -0.695 175.447 176.094 0.081 0.000 1.018 517 V CA -0.466 61.908 62.300 0.123 0.000 0.842 517 V CB 1.538 33.460 31.823 0.164 0.000 0.996 517 V HN 0.191 nan 8.190 nan 0.000 0.426 518 Q N 6.024 125.880 119.800 0.092 0.000 2.438 518 Q HA 0.434 4.070 4.340 -1.174 0.000 0.272 518 Q C -3.033 173.122 176.000 0.260 0.000 0.994 518 Q CA -1.720 54.160 55.803 0.129 0.000 0.887 518 Q CB 3.806 32.602 28.738 0.095 0.000 1.432 518 Q HN 0.421 nan 8.270 nan 0.000 0.392 519 P HA 0.185 nan 4.420 nan 0.000 0.271 519 P C -0.722 176.653 177.300 0.125 0.000 1.216 519 P CA -0.016 63.188 63.100 0.174 0.000 0.776 519 P CB 0.590 32.332 31.700 0.070 0.000 0.881 520 I N 2.595 123.142 120.570 -0.038 0.000 2.577 520 I HA 0.228 3.694 4.170 -1.174 0.000 0.300 520 I C -0.207 175.701 176.117 -0.348 0.000 0.990 520 I CA -0.629 60.338 61.300 -0.556 0.000 1.283 520 I CB 0.796 38.151 38.000 -1.075 0.000 1.411 520 I HN 0.340 nan 8.210 nan 0.000 0.515 521 c N 6.146 124.473 118.600 -0.456 0.000 2.520 521 c HA 0.397 4.263 4.570 -1.174 0.000 0.376 521 c C 0.001 174.028 174.090 -0.105 0.000 1.268 521 c CA -0.774 55.371 56.329 -0.306 0.000 2.414 521 c CB 0.444 42.590 42.510 -0.608 0.000 2.521 521 c HN 0.431 nan 8.230 nan 0.000 0.618 522 L N 3.998 125.250 121.223 0.049 0.000 2.334 522 L HA 0.518 4.154 4.340 -1.174 0.000 0.275 522 L C -1.558 175.482 176.870 0.284 0.000 1.036 522 L CA -1.309 53.611 54.840 0.133 0.000 0.807 522 L CB 0.996 43.103 42.059 0.080 0.000 1.231 522 L HN 0.500 nan 8.230 nan 0.000 0.438 523 P HA 0.181 nan 4.420 nan 0.000 0.279 523 P C -0.489 176.870 177.300 0.097 0.000 1.282 523 P CA -0.621 62.599 63.100 0.201 0.000 0.788 523 P CB 1.072 32.912 31.700 0.232 0.000 1.139 524 E N 0.410 120.620 120.200 0.018 0.000 2.354 524 E HA 0.231 3.877 4.350 -1.174 0.000 0.269 524 E C -2.020 174.585 176.600 0.009 0.000 1.036 524 E CA -1.914 54.488 56.400 0.003 0.000 0.876 524 E CB -0.765 28.910 29.700 -0.041 0.000 1.009 524 E HN 0.270 nan 8.360 nan 0.000 0.416 525 P HA -0.081 nan 4.420 nan 0.000 0.260 525 P C 0.736 178.025 177.300 -0.019 0.000 1.172 525 P CA 1.355 64.453 63.100 -0.003 0.000 0.760 525 P CB 0.298 31.996 31.700 -0.003 0.000 0.773 526 G N 2.352 111.133 108.800 -0.031 0.000 2.228 526 G HA2 -0.303 2.953 3.960 -1.174 0.000 0.270 526 G HA3 -0.303 2.953 3.960 -1.174 0.000 0.270 526 G C 0.537 175.429 174.900 -0.014 0.000 0.976 526 G CA 0.547 45.624 45.100 -0.037 0.000 0.636 526 G HN 0.789 nan 8.290 nan 0.000 0.542 527 S N -0.074 115.624 115.700 -0.004 0.000 2.589 527 S HA 0.635 4.401 4.470 -1.174 0.000 0.265 527 S C 0.431 175.077 174.600 0.077 0.000 1.342 527 S CA 0.991 59.183 58.200 -0.012 0.000 1.005 527 S CB 1.594 64.754 63.200 -0.067 0.000 0.909 527 S HN 1.773 nan 8.310 nan 0.000 0.555 528 T N -1.736 112.843 114.554 0.041 0.000 2.864 528 T HA 0.746 4.392 4.350 -1.174 0.000 0.289 528 T C -1.093 173.583 174.700 -0.040 0.000 1.082 528 T CA -0.810 61.406 62.100 0.193 0.000 1.009 528 T CB 0.718 69.663 68.868 0.128 0.000 1.234 528 T HN 0.515 nan 8.240 nan 0.000 0.526 529 F N 1.613 121.450 119.950 -0.188 0.000 2.538 529 F HA 0.632 4.454 4.527 -1.176 0.000 0.325 529 F C -1.975 173.679 175.800 -0.243 0.000 1.066 529 F CA -2.110 55.608 58.000 -0.469 0.000 0.946 529 F CB 1.957 40.383 39.000 -0.957 0.000 1.199 529 F HN 0.473 nan 8.300 nan 0.000 0.473 530 P HA 0.233 nan 4.420 nan 0.000 0.275 530 P C -1.040 176.305 177.300 0.074 0.000 1.227 530 P CA -0.298 62.801 63.100 -0.001 0.000 0.781 530 P CB 0.920 32.605 31.700 -0.024 0.000 0.906 531 A N 2.172 125.028 122.820 0.061 0.000 2.531 531 A HA 0.399 4.015 4.320 -1.174 0.000 0.236 531 A C 1.510 179.135 177.584 0.068 0.000 1.062 531 A CA 0.858 52.929 52.037 0.058 0.000 0.760 531 A CB -1.221 17.799 19.000 0.033 0.000 0.995 531 A HN 0.943 nan 8.150 nan 0.000 0.501 532 G N 0.545 109.379 108.800 0.056 0.000 2.234 532 G HA2 -0.248 3.008 3.960 -1.174 0.000 0.235 532 G HA3 -0.248 3.008 3.960 -1.174 0.000 0.235 532 G C 0.319 175.253 174.900 0.056 0.000 0.997 532 G CA 0.635 45.763 45.100 0.048 0.000 0.623 532 G HN 1.494 nan 8.290 nan 0.000 0.514 533 H N 2.036 121.101 119.070 -0.009 0.000 3.046 533 H HA 0.459 4.309 4.556 -1.176 0.000 0.303 533 H C 0.710 176.004 175.328 -0.056 0.000 1.002 533 H CA 0.568 56.610 56.048 -0.010 0.000 1.460 533 H CB 0.382 30.159 29.762 0.026 0.000 1.493 533 H HN 0.249 nan 8.280 nan 0.000 0.559 534 K N 5.852 126.029 120.400 -0.372 0.000 2.228 534 K HA 0.153 3.769 4.320 -1.174 0.000 0.284 534 K C -0.444 175.993 176.600 -0.271 0.000 1.088 534 K CA -0.325 55.812 56.287 -0.249 0.000 0.941 534 K CB -0.021 32.381 32.500 -0.163 0.000 1.158 534 K HN 0.494 nan 8.250 nan 0.000 0.438 535 C N 1.590 120.778 119.300 -0.187 0.000 2.328 535 C HA 0.384 4.140 4.460 -1.174 0.000 0.378 535 C C 0.248 175.188 174.990 -0.084 0.000 1.249 535 C CA -0.792 58.134 59.018 -0.154 0.000 2.204 535 C CB 0.920 28.546 27.740 -0.190 0.000 2.218 535 C HN 0.700 nan 8.230 nan 0.000 0.564 536 Q N 0.836 120.614 119.800 -0.036 0.000 2.375 536 Q HA 0.774 4.410 4.340 -1.174 0.000 0.271 536 Q C -1.217 174.806 176.000 0.039 0.000 1.074 536 Q CA -0.458 55.364 55.803 0.032 0.000 0.808 536 Q CB 1.479 30.285 28.738 0.115 0.000 1.327 536 Q HN 0.809 nan 8.270 nan 0.000 0.441 537 I N -0.243 120.346 120.570 0.032 0.000 2.562 537 I HA 1.003 4.469 4.170 -1.174 0.000 0.301 537 I C -1.125 174.964 176.117 -0.046 0.000 1.003 537 I CA -0.874 60.443 61.300 0.029 0.000 1.127 537 I CB 2.087 40.138 38.000 0.085 0.000 1.304 537 I HN 0.653 nan 8.210 nan 0.000 0.446 538 A N 3.249 125.994 122.820 -0.124 0.000 2.587 538 A HA 1.022 4.638 4.320 -1.174 0.000 0.293 538 A C -0.411 177.023 177.584 -0.250 0.000 1.087 538 A CA -0.134 51.709 52.037 -0.323 0.000 0.692 538 A CB 1.562 20.053 19.000 -0.847 0.000 1.291 538 A HN 1.575 nan 8.150 nan 0.000 0.407 539 G N -1.161 107.434 108.800 -0.341 0.000 2.320 539 G HA2 0.381 3.637 3.960 -1.174 0.000 0.297 539 G HA3 0.381 3.637 3.960 -1.174 0.000 0.297 539 G C -0.871 173.890 174.900 -0.232 0.000 1.344 539 G CA -0.497 44.461 45.100 -0.238 0.000 0.851 539 G HN 0.823 nan 8.290 nan 0.000 0.567 540 W N 1.155 122.558 121.300 0.171 0.000 3.102 540 W HA 0.377 4.334 4.660 -1.172 0.000 0.401 540 W C 1.251 177.869 176.519 0.164 0.000 1.070 540 W CA -0.194 57.227 57.345 0.126 0.000 1.921 540 W CB 0.681 30.217 29.460 0.127 0.000 1.118 540 W HN 0.856 nan 8.180 nan 0.000 0.647 541 G N 0.558 109.582 108.800 0.373 0.000 2.771 541 G HA2 -0.082 3.174 3.960 -1.174 0.000 0.242 541 G HA3 -0.082 3.174 3.960 -1.174 0.000 0.242 541 G C -0.372 174.706 174.900 0.296 0.000 1.233 541 G CA -0.144 45.161 45.100 0.342 0.000 0.858 541 G HN 0.128 nan 8.290 nan 0.000 0.591 542 H N -0.800 118.295 119.070 0.041 0.000 3.094 542 H HA -0.033 3.818 4.556 -1.174 0.000 0.320 542 H C 1.326 176.658 175.328 0.007 0.000 1.000 542 H CA -0.078 55.956 56.048 -0.023 0.000 1.413 542 H CB 0.922 30.649 29.762 -0.058 0.000 1.405 542 H HN 0.329 nan 8.280 nan 0.000 0.586 543 L N 1.673 122.934 121.223 0.063 0.000 2.552 543 L HA 0.011 3.647 4.340 -1.174 0.000 0.227 543 L C -0.124 176.771 176.870 0.042 0.000 1.146 543 L CA 0.897 55.763 54.840 0.043 0.000 0.858 543 L CB 0.285 42.349 42.059 0.009 0.000 0.969 543 L HN 0.757 nan 8.230 nan 0.000 0.451 544 D N -2.886 117.547 120.400 0.056 0.000 2.766 544 D HA -0.008 3.928 4.640 -1.174 0.000 0.244 544 D C 0.329 176.675 176.300 0.076 0.000 1.198 544 D CA -0.406 53.623 54.000 0.049 0.000 0.739 544 D CB 0.670 41.480 40.800 0.017 0.000 1.379 544 D HN -0.016 nan 8.370 nan 0.000 0.437 545 E N 0.425 120.663 120.200 0.062 0.000 2.031 545 E HA -0.155 3.491 4.350 -1.174 0.000 0.193 545 E C 1.144 177.777 176.600 0.056 0.000 0.994 545 E CA 0.808 57.248 56.400 0.067 0.000 0.800 545 E CB -0.099 29.617 29.700 0.028 0.000 0.752 545 E HN 0.368 nan 8.360 nan 0.000 0.447 546 N N 0.816 119.528 118.700 0.021 0.000 2.120 546 N HA -0.093 3.942 4.740 -1.174 0.000 0.188 546 N C 0.510 176.008 175.510 -0.020 0.000 1.024 546 N CA 0.644 53.695 53.050 0.002 0.000 0.852 546 N CB -0.052 38.433 38.487 -0.004 0.000 1.003 546 N HN -0.035 nan 8.380 nan 0.000 0.424 547 V N 2.110 122.001 119.914 -0.038 0.000 2.302 547 V HA 0.027 3.442 4.120 -1.174 0.000 0.244 547 V C 0.804 176.772 176.094 -0.210 0.000 1.160 547 V CA -0.294 61.947 62.300 -0.098 0.000 1.127 547 V CB -0.257 31.510 31.823 -0.094 0.000 1.253 547 V HN 0.145 nan 8.190 nan 0.000 0.496 548 S N 4.098 119.685 115.700 -0.188 0.000 2.576 548 S HA 0.534 4.300 4.470 -1.174 0.000 0.272 548 S C 0.464 174.709 174.600 -0.591 0.000 1.352 548 S CA 0.680 58.697 58.200 -0.305 0.000 1.021 548 S CB 0.583 63.722 63.200 -0.101 0.000 0.887 548 S HN 1.973 nan 8.310 nan 0.000 0.542 549 G N 1.647 109.877 108.800 -0.952 0.000 2.697 549 G HA2 -0.084 3.172 3.960 -1.174 0.000 0.686 549 G HA3 -0.084 3.172 3.960 -1.174 0.000 0.686 549 G C -1.037 173.345 174.900 -0.863 0.000 1.179 549 G CA -0.612 44.048 45.100 -0.733 0.000 0.765 549 G HN 0.746 nan 8.290 nan 0.000 0.649 550 Y N 0.709 120.742 120.300 -0.445 0.000 2.426 550 Y HA 0.480 4.326 4.550 -1.174 0.000 0.344 550 Y C 1.615 177.298 175.900 -0.362 0.000 1.256 550 Y CA 0.633 58.448 58.100 -0.474 0.000 1.451 550 Y CB 0.795 38.523 38.460 -1.220 0.000 1.342 550 Y HN 0.557 nan 8.280 nan 0.000 0.600 551 S N 0.590 116.303 115.700 0.020 0.000 2.545 551 S HA 0.078 3.844 4.470 -1.174 0.000 0.275 551 S C 1.012 175.721 174.600 0.182 0.000 1.299 551 S CA -0.258 57.993 58.200 0.085 0.000 1.048 551 S CB 0.658 63.942 63.200 0.141 0.000 0.938 551 S HN 0.797 nan 8.310 nan 0.000 0.496 552 S N 2.836 118.646 115.700 0.184 0.000 2.345 552 S HA -0.023 3.743 4.470 -1.174 0.000 0.219 552 S C 1.130 176.032 174.600 0.505 0.000 1.031 552 S CA 0.360 58.739 58.200 0.299 0.000 0.984 552 S CB -0.246 63.078 63.200 0.206 0.000 0.874 552 S HN 0.555 nan 8.310 nan 0.000 0.451 553 S N 0.675 116.618 115.700 0.404 0.000 2.646 553 S HA 0.538 4.304 4.470 -1.174 0.000 0.276 553 S C -0.450 174.177 174.600 0.044 0.000 1.222 553 S CA -0.879 57.467 58.200 0.243 0.000 1.014 553 S CB 0.604 63.938 63.200 0.224 0.000 0.991 553 S HN 0.359 nan 8.310 nan 0.000 0.533 554 L N 4.249 125.259 121.223 -0.355 0.000 2.455 554 L HA 0.364 4.000 4.340 -1.174 0.000 0.272 554 L C 0.263 176.925 176.870 -0.347 0.000 1.174 554 L CA 0.953 55.387 54.840 -0.677 0.000 0.869 554 L CB 0.066 41.696 42.059 -0.715 0.000 1.130 554 L HN 0.685 nan 8.230 nan 0.000 0.474 555 R N 4.115 124.418 120.500 -0.329 0.000 2.832 555 R HA 0.662 4.297 4.340 -1.174 0.000 0.271 555 R C -0.995 175.194 176.300 -0.185 0.000 0.996 555 R CA -0.836 55.171 56.100 -0.156 0.000 0.977 555 R CB 2.077 32.337 30.300 -0.067 0.000 1.168 555 R HN 0.778 nan 8.270 nan 0.000 0.482 556 E N 0.130 120.278 120.200 -0.086 0.000 2.449 556 E HA 0.810 4.456 4.350 -1.174 0.000 0.278 556 E C -1.695 174.912 176.600 0.012 0.000 0.992 556 E CA -1.287 55.073 56.400 -0.067 0.000 0.807 556 E CB 2.208 31.902 29.700 -0.009 0.000 1.350 556 E HN 0.598 nan 8.360 nan 0.000 0.462 557 A N 1.097 123.939 122.820 0.038 0.000 2.605 557 A HA 0.509 4.125 4.320 -1.174 0.000 0.294 557 A C -1.572 176.062 177.584 0.083 0.000 1.062 557 A CA -0.876 51.203 52.037 0.071 0.000 0.682 557 A CB 1.070 20.120 19.000 0.084 0.000 1.278 557 A HN 0.500 nan 8.150 nan 0.000 0.410 558 L N 1.468 122.753 121.223 0.105 0.000 2.312 558 L HA 0.673 4.309 4.340 -1.174 0.000 0.281 558 L C -0.407 176.537 176.870 0.123 0.000 1.070 558 L CA -0.950 53.943 54.840 0.088 0.000 0.805 558 L CB 1.475 43.585 42.059 0.086 0.000 1.174 558 L HN 0.667 nan 8.230 nan 0.000 0.434 559 V N 1.343 121.258 119.914 0.002 0.000 2.569 559 V HA 0.525 3.941 4.120 -1.174 0.000 0.301 559 V C -2.561 173.411 176.094 -0.204 0.000 1.044 559 V CA -1.997 60.233 62.300 -0.117 0.000 0.874 559 V CB 1.476 33.258 31.823 -0.068 0.000 1.002 559 V HN 0.524 nan 8.190 nan 0.000 0.424 560 P HA 0.312 nan 4.420 nan 0.000 0.275 560 P C -0.317 176.887 177.300 -0.160 0.000 1.228 560 P CA -0.262 62.711 63.100 -0.213 0.000 0.786 560 P CB 1.443 33.004 31.700 -0.231 0.000 0.927 561 L N 2.565 123.745 121.223 -0.072 0.000 2.367 561 L HA 0.195 3.831 4.340 -1.174 0.000 0.275 561 L C 0.464 177.330 176.870 -0.007 0.000 1.129 561 L CA -0.610 54.220 54.840 -0.018 0.000 0.839 561 L CB 0.709 42.796 42.059 0.047 0.000 1.133 561 L HN 0.149 nan 8.230 nan 0.000 0.453 562 V N 2.895 122.810 119.914 0.002 0.000 2.481 562 V HA 0.367 3.783 4.120 -1.174 0.000 0.286 562 V C 0.704 176.797 176.094 -0.002 0.000 1.042 562 V CA -0.897 61.412 62.300 0.015 0.000 0.928 562 V CB 1.471 33.314 31.823 0.033 0.000 0.986 562 V HN 0.915 nan 8.190 nan 0.000 0.462 563 A N 3.005 125.785 122.820 -0.067 0.000 2.565 563 A HA 0.037 3.653 4.320 -1.174 0.000 0.237 563 A C 1.229 178.686 177.584 -0.211 0.000 1.053 563 A CA 0.058 51.972 52.037 -0.204 0.000 0.755 563 A CB -0.139 18.562 19.000 -0.497 0.000 0.980 563 A HN 0.959 nan 8.150 nan 0.000 0.506 564 D N 1.068 121.400 120.400 -0.112 0.000 2.190 564 D HA -0.214 3.722 4.640 -1.174 0.000 0.200 564 D C 1.533 177.838 176.300 0.008 0.000 0.992 564 D CA 2.101 56.091 54.000 -0.017 0.000 0.854 564 D CB -0.193 40.629 40.800 0.036 0.000 0.936 564 D HN 0.947 nan 8.370 nan 0.000 0.462 565 H N 0.991 120.109 119.070 0.080 0.000 2.363 565 H HA 0.070 3.916 4.556 -1.182 0.000 0.301 565 H C 1.631 177.015 175.328 0.092 0.000 1.074 565 H CA 0.649 56.741 56.048 0.074 0.000 1.354 565 H CB -0.194 29.601 29.762 0.055 0.000 1.397 565 H HN 0.025 nan 8.280 nan 0.000 0.516 566 K N 0.554 120.958 120.400 0.007 0.000 2.148 566 K HA -0.042 3.574 4.320 -1.174 0.000 0.204 566 K C 2.456 179.166 176.600 0.184 0.000 1.050 566 K CA 1.327 57.709 56.287 0.157 0.000 0.942 566 K CB -0.024 32.548 32.500 0.120 0.000 0.724 566 K HN 0.269 nan 8.250 nan 0.000 0.446 567 C N 0.657 120.051 119.300 0.156 0.000 2.440 567 C HA -0.053 3.703 4.460 -1.174 0.000 0.278 567 C C 2.820 177.955 174.990 0.241 0.000 1.295 567 C CA 1.155 60.315 59.018 0.236 0.000 1.738 567 C CB -0.767 27.085 27.740 0.188 0.000 1.987 567 C HN 0.524 nan 8.230 nan 0.000 0.492 568 S N 1.156 116.960 115.700 0.174 0.000 2.593 568 S HA 0.031 3.797 4.470 -1.174 0.000 0.217 568 S C 0.737 175.419 174.600 0.137 0.000 0.966 568 S CA 0.355 58.648 58.200 0.155 0.000 0.914 568 S CB -0.571 62.701 63.200 0.120 0.000 0.776 568 S HN 0.688 nan 8.310 nan 0.000 0.523 569 S N 2.438 118.222 115.700 0.140 0.000 2.593 569 S HA 0.291 4.057 4.470 -1.174 0.000 0.269 569 S C -1.238 173.413 174.600 0.084 0.000 1.334 569 S CA -1.004 57.260 58.200 0.106 0.000 1.015 569 S CB 0.611 63.875 63.200 0.106 0.000 0.912 569 S HN 0.154 nan 8.310 nan 0.000 0.541 570 P HA -0.190 nan 4.420 nan 0.000 0.216 570 P C 1.088 178.403 177.300 0.024 0.000 1.150 570 P CA 1.380 64.506 63.100 0.043 0.000 0.837 570 P CB -0.161 31.558 31.700 0.032 0.000 0.786 571 E N -0.005 120.205 120.200 0.018 0.000 2.526 571 E HA 0.000 3.646 4.350 -1.174 0.000 0.198 571 E C 1.245 177.842 176.600 -0.006 0.000 1.091 571 E CA 0.438 56.839 56.400 0.001 0.000 0.880 571 E CB -0.607 29.087 29.700 -0.011 0.000 0.873 571 E HN 0.181 nan 8.360 nan 0.000 0.527 572 V N -1.073 118.829 119.914 -0.020 0.000 3.938 572 V HA 0.064 3.479 4.120 -1.174 0.000 0.193 572 V C 0.824 176.675 176.094 -0.406 0.000 1.148 572 V CA 0.307 62.523 62.300 -0.139 0.000 1.354 572 V CB -0.247 31.607 31.823 0.052 0.000 1.627 572 V HN 0.075 nan 8.190 nan 0.000 0.512 573 Y N 0.327 120.684 120.300 0.094 0.000 2.448 573 Y HA 0.566 4.419 4.550 -1.161 0.000 0.257 573 Y C 1.623 177.556 175.900 0.054 0.000 1.089 573 Y CA 0.246 58.384 58.100 0.064 0.000 1.245 573 Y CB 0.409 38.901 38.460 0.054 0.000 1.282 573 Y HN 0.467 nan 8.280 nan 0.000 0.529 574 G N 1.728 110.630 108.800 0.169 0.000 2.660 574 G HA2 -0.434 2.822 3.960 -1.174 0.000 0.321 574 G HA3 -0.434 2.822 3.960 -1.174 0.000 0.321 574 G C 1.526 176.496 174.900 0.117 0.000 1.246 574 G CA 1.203 46.375 45.100 0.119 0.000 1.000 574 G HN 0.659 nan 8.290 nan 0.000 0.550 575 A N -0.557 122.317 122.820 0.089 0.000 2.167 575 A HA 0.186 3.802 4.320 -1.174 0.000 0.214 575 A C 1.944 179.570 177.584 0.070 0.000 1.151 575 A CA 1.981 54.060 52.037 0.070 0.000 0.735 575 A CB -0.337 18.694 19.000 0.052 0.000 0.802 575 A HN 0.588 nan 8.150 nan 0.000 0.467 576 D N -0.156 120.303 120.400 0.098 0.000 2.097 576 D HA -0.104 3.832 4.640 -1.174 0.000 0.195 576 D C 0.739 177.061 176.300 0.036 0.000 0.989 576 D CA 0.725 54.773 54.000 0.079 0.000 0.827 576 D CB -0.342 40.538 40.800 0.133 0.000 0.966 576 D HN 0.411 nan 8.370 nan 0.000 0.456 577 I N 1.631 122.235 120.570 0.057 0.000 2.691 577 I HA -0.091 3.374 4.170 -1.174 0.000 0.288 577 I C 0.544 176.661 176.117 0.001 0.000 1.143 577 I CA 0.005 61.305 61.300 -0.001 0.000 1.364 577 I CB -0.211 37.820 38.000 0.051 0.000 1.435 577 I HN -0.235 nan 8.210 nan 0.000 0.551 578 S N 9.210 124.891 115.700 -0.032 0.000 2.593 578 S HA 0.388 4.153 4.470 -1.174 0.000 0.269 578 S C -1.248 173.334 174.600 -0.031 0.000 1.334 578 S CA -0.896 57.283 58.200 -0.035 0.000 1.015 578 S CB 0.781 63.935 63.200 -0.077 0.000 0.912 578 S HN 0.618 nan 8.310 nan 0.000 0.541 579 P HA 0.050 nan 4.420 nan 0.000 0.237 579 P C 0.048 177.319 177.300 -0.049 0.000 1.178 579 P CA 0.537 63.622 63.100 -0.025 0.000 0.766 579 P CB -0.062 31.628 31.700 -0.017 0.000 0.876 580 N N -0.474 118.192 118.700 -0.058 0.000 2.251 580 N HA 0.241 4.277 4.740 -1.174 0.000 0.217 580 N C 0.487 175.982 175.510 -0.025 0.000 1.124 580 N CA 0.260 53.279 53.050 -0.052 0.000 0.843 580 N CB 0.072 38.541 38.487 -0.030 0.000 1.024 580 N HN 0.289 nan 8.380 nan 0.000 0.501 581 M N -0.127 119.445 119.600 -0.047 0.000 2.704 581 M HA 0.540 4.316 4.480 -1.174 0.000 0.284 581 M C -1.261 175.016 176.300 -0.037 0.000 1.275 581 M CA -1.066 54.206 55.300 -0.047 0.000 0.811 581 M CB 2.470 35.024 32.600 -0.075 0.000 1.741 581 M HN -0.128 nan 8.290 nan 0.000 0.458 582 L N -1.768 119.450 121.223 -0.007 0.000 2.720 582 L HA 0.877 4.513 4.340 -1.174 0.000 0.261 582 L C -1.761 175.165 176.870 0.094 0.000 1.046 582 L CA -0.578 54.277 54.840 0.025 0.000 0.886 582 L CB 1.715 43.768 42.059 -0.009 0.000 1.493 582 L HN 0.754 nan 8.230 nan 0.000 0.407 583 C N 0.987 120.345 119.300 0.097 0.000 2.493 583 C HA 1.034 4.790 4.460 -1.174 0.000 0.326 583 C C 0.121 175.165 174.990 0.089 0.000 1.200 583 C CA 0.195 59.291 59.018 0.129 0.000 1.739 583 C CB 0.806 28.619 27.740 0.122 0.000 2.300 583 C HN 1.185 nan 8.230 nan 0.000 0.500 584 A N 2.123 125.005 122.820 0.104 0.000 2.555 584 A HA 0.909 4.525 4.320 -1.174 0.000 0.297 584 A C -0.364 177.207 177.584 -0.021 0.000 1.060 584 A CA 0.444 52.464 52.037 -0.029 0.000 0.710 584 A CB 0.871 19.775 19.000 -0.159 0.000 1.282 584 A HN 2.289 nan 8.150 nan 0.000 0.399 585 G N 0.119 108.792 108.800 -0.211 0.000 2.278 585 G HA2 0.447 3.703 3.960 -1.174 0.000 0.265 585 G HA3 0.447 3.703 3.960 -1.174 0.000 0.265 585 G C -1.511 173.099 174.900 -0.484 0.000 1.329 585 G CA -0.304 44.641 45.100 -0.258 0.000 1.017 585 G HN 1.293 nan 8.290 nan 0.000 0.472 586 Y N -1.373 118.901 120.300 -0.044 0.000 2.598 586 Y HA 0.713 4.548 4.550 -1.191 0.000 0.340 586 Y C 0.635 176.471 175.900 -0.106 0.000 1.038 586 Y CA -0.718 57.368 58.100 -0.023 0.000 1.100 586 Y CB 1.603 40.096 38.460 0.056 0.000 1.281 586 Y HN 0.364 nan 8.280 nan 0.000 0.488 587 F N 0.082 120.176 119.950 0.240 0.000 2.765 587 F HA 0.051 4.602 4.527 0.040 0.000 0.302 587 F C 0.386 176.279 175.800 0.154 0.000 1.111 587 F CA 0.061 58.157 58.000 0.161 0.000 1.359 587 F CB 0.447 39.510 39.000 0.104 0.000 1.097 587 F HN 0.433 nan 8.300 nan 0.000 0.577 588 D N -0.908 119.677 120.400 0.308 0.000 2.517 588 D HA 0.174 4.110 4.640 -1.174 0.000 0.301 588 D C 0.928 177.307 176.300 0.133 0.000 1.202 588 D CA -0.143 53.969 54.000 0.187 0.000 0.910 588 D CB 0.043 40.917 40.800 0.123 0.000 1.021 588 D HN 0.162 nan 8.370 nan 0.000 0.499 589 C N 2.558 121.957 119.300 0.164 0.000 5.589 589 C HA -0.439 3.317 4.460 -1.174 0.000 0.312 589 C C 1.704 176.745 174.990 0.085 0.000 2.311 589 C CA 2.700 61.787 59.018 0.116 0.000 2.092 589 C CB -1.708 26.083 27.740 0.084 0.000 3.233 589 C HN 1.117 nan 8.230 nan 0.000 0.428 590 K N -0.966 119.436 120.400 0.004 0.000 1.902 590 K HA -0.285 3.331 4.320 -1.174 0.000 0.144 590 K C 0.076 176.690 176.600 0.024 0.000 0.912 590 K CA 2.111 58.353 56.287 -0.076 0.000 0.315 590 K CB -1.731 30.543 32.500 -0.377 0.000 0.723 590 K HN 1.053 nan 8.250 nan 0.000 0.785 591 S N 0.891 116.663 115.700 0.119 0.000 2.541 591 S HA 0.531 4.297 4.470 -1.174 0.000 0.283 591 S C -0.823 173.902 174.600 0.208 0.000 1.196 591 S CA -0.129 58.182 58.200 0.186 0.000 1.062 591 S CB 1.586 64.946 63.200 0.266 0.000 1.009 591 S HN 0.474 nan 8.310 nan 0.000 0.502 592 D N -0.459 120.029 120.400 0.148 0.000 2.798 592 D HA 0.514 4.450 4.640 -1.174 0.000 0.265 592 D C -1.047 175.319 176.300 0.110 0.000 1.223 592 D CA -0.437 53.644 54.000 0.135 0.000 0.743 592 D CB 0.883 41.747 40.800 0.107 0.000 1.276 592 D HN 0.651 nan 8.370 nan 0.000 0.421 593 A N 0.117 122.998 122.820 0.101 0.000 2.252 593 A HA 0.807 4.423 4.320 -1.174 0.000 0.305 593 A C -0.249 177.374 177.584 0.065 0.000 1.097 593 A CA -0.207 51.883 52.037 0.088 0.000 0.849 593 A CB 0.521 19.573 19.000 0.088 0.000 1.142 593 A HN 0.727 nan 8.150 nan 0.000 0.499 594 C N -2.077 117.267 119.300 0.074 0.000 3.275 594 C HA 0.495 4.251 4.460 -1.174 0.000 0.373 594 C C -0.442 174.566 174.990 0.031 0.000 1.934 594 C CA -0.785 58.259 59.018 0.044 0.000 1.228 594 C CB 0.566 28.340 27.740 0.056 0.000 2.317 594 C HN 0.919 nan 8.230 nan 0.000 0.437 595 Q N 0.543 120.285 119.800 -0.097 0.000 2.244 595 Q HA 0.413 4.049 4.340 -1.174 0.000 0.278 595 Q C 0.990 176.978 176.000 -0.020 0.000 1.093 595 Q CA 1.697 57.408 55.803 -0.153 0.000 0.916 595 Q CB 0.056 28.515 28.738 -0.465 0.000 1.159 595 Q HN 1.175 nan 8.270 nan 0.000 0.384 596 G N 2.738 111.678 108.800 0.233 0.000 2.352 596 G HA2 -0.199 3.057 3.960 -1.174 0.000 0.204 596 G HA3 -0.199 3.057 3.960 -1.174 0.000 0.204 596 G C 0.496 175.690 174.900 0.490 0.000 1.004 596 G CA -0.001 45.423 45.100 0.541 0.000 0.648 596 G HN 0.610 nan 8.290 nan 0.000 0.491 597 D N 1.387 121.964 120.400 0.295 0.000 2.277 597 D HA 0.181 4.117 4.640 -1.174 0.000 0.208 597 D C 1.514 177.907 176.300 0.154 0.000 0.962 597 D CA 0.869 55.005 54.000 0.227 0.000 0.865 597 D CB -0.032 40.860 40.800 0.153 0.000 0.939 597 D HN 0.367 nan 8.370 nan 0.000 0.510 598 S N -0.581 115.199 115.700 0.133 0.000 2.571 598 S HA 0.216 3.982 4.470 -1.174 0.000 0.298 598 S C 1.635 176.206 174.600 -0.048 0.000 1.280 598 S CA 0.915 59.143 58.200 0.046 0.000 1.052 598 S CB 0.685 63.942 63.200 0.094 0.000 0.799 598 S HN 0.489 nan 8.310 nan 0.000 0.501 599 G N 1.942 110.675 108.800 -0.112 0.000 2.267 599 G HA2 -0.231 3.025 3.960 -1.174 0.000 0.257 599 G HA3 -0.231 3.025 3.960 -1.174 0.000 0.257 599 G C 0.507 175.390 174.900 -0.028 0.000 0.998 599 G CA 0.203 45.231 45.100 -0.119 0.000 0.620 599 G HN 1.203 nan 8.290 nan 0.000 0.529 600 G N 1.199 110.015 108.800 0.025 0.000 2.664 600 G HA2 0.477 3.733 3.960 -1.174 0.000 0.242 600 G HA3 0.477 3.733 3.960 -1.174 0.000 0.242 600 G C -1.656 173.299 174.900 0.091 0.000 1.225 600 G CA 0.173 45.318 45.100 0.075 0.000 0.849 600 G HN 0.453 nan 8.290 nan 0.000 0.581 601 P HA 0.265 nan 4.420 nan 0.000 0.284 601 P C -0.797 176.556 177.300 0.088 0.000 1.258 601 P CA -0.531 62.633 63.100 0.106 0.000 0.824 601 P CB 1.938 33.736 31.700 0.164 0.000 1.038 602 L N 2.250 123.488 121.223 0.025 0.000 2.353 602 L HA 0.591 4.227 4.340 -1.174 0.000 0.270 602 L C -0.711 176.125 176.870 -0.057 0.000 1.003 602 L CA -0.650 54.138 54.840 -0.087 0.000 0.862 602 L CB 0.929 42.787 42.059 -0.335 0.000 1.221 602 L HN 0.404 nan 8.230 nan 0.000 0.430 603 A N 4.419 127.223 122.820 -0.027 0.000 2.312 603 A HA 0.692 4.308 4.320 -1.174 0.000 0.326 603 A C -0.662 176.842 177.584 -0.133 0.000 1.172 603 A CA -0.367 51.630 52.037 -0.066 0.000 0.821 603 A CB 1.010 20.003 19.000 -0.012 0.000 1.166 603 A HN 0.774 nan 8.150 nan 0.000 0.493 604 C N 1.313 120.458 119.300 -0.258 0.000 2.455 604 C HA 0.634 4.390 4.460 -1.174 0.000 0.320 604 C C 0.159 175.074 174.990 -0.124 0.000 1.226 604 C CA -0.601 58.163 59.018 -0.424 0.000 1.569 604 C CB 0.795 27.665 27.740 -1.451 0.000 2.200 604 C HN 0.927 nan 8.230 nan 0.000 0.491 605 E N 1.441 121.713 120.200 0.120 0.000 2.191 605 E HA 0.537 4.183 4.350 -1.174 0.000 0.274 605 E C -0.668 176.216 176.600 0.473 0.000 0.948 605 E CA -0.485 56.075 56.400 0.266 0.000 0.802 605 E CB 1.666 31.452 29.700 0.144 0.000 1.137 605 E HN 0.529 nan 8.360 nan 0.000 0.397 606 K N 2.471 123.129 120.400 0.430 0.000 2.553 606 K HA 0.168 3.784 4.320 -1.174 0.000 0.250 606 K C -1.028 175.711 176.600 0.232 0.000 0.953 606 K CA -0.557 55.919 56.287 0.314 0.000 0.800 606 K CB 0.804 33.420 32.500 0.195 0.000 1.243 606 K HN 0.510 nan 8.250 nan 0.000 0.435 607 N N 2.619 121.405 118.700 0.143 0.000 2.716 607 N HA -0.225 3.811 4.740 -1.174 0.000 0.250 607 N C 0.461 176.028 175.510 0.094 0.000 1.033 607 N CA 1.503 54.612 53.050 0.099 0.000 0.727 607 N CB -1.413 37.123 38.487 0.082 0.000 0.950 607 N HN 1.117 nan 8.380 nan 0.000 0.541 608 G N -2.637 106.221 108.800 0.098 0.000 2.155 608 G HA2 -0.318 2.938 3.960 -1.174 0.000 0.257 608 G HA3 -0.318 2.938 3.960 -1.174 0.000 0.257 608 G C 0.002 174.931 174.900 0.048 0.000 0.983 608 G CA 0.502 45.644 45.100 0.069 0.000 0.676 608 G HN 0.530 nan 8.290 nan 0.000 0.528 609 V N 0.324 120.276 119.914 0.062 0.000 2.555 609 V HA 0.824 4.240 4.120 -1.174 0.000 0.302 609 V C 0.586 176.595 176.094 -0.141 0.000 1.038 609 V CA -0.474 61.782 62.300 -0.073 0.000 0.887 609 V CB 1.810 33.557 31.823 -0.127 0.000 0.991 609 V HN 1.072 nan 8.190 nan 0.000 0.434 610 A N 4.232 126.849 122.820 -0.338 0.000 2.301 610 A HA 0.771 4.387 4.320 -1.174 0.000 0.298 610 A C -1.217 175.979 177.584 -0.646 0.000 1.185 610 A CA -0.179 51.616 52.037 -0.404 0.000 0.830 610 A CB 0.131 18.778 19.000 -0.589 0.000 1.112 610 A HN 0.724 nan 8.150 nan 0.000 0.508 611 Y N 1.275 121.442 120.300 -0.221 0.000 2.393 611 Y HA 0.423 4.269 4.550 -1.174 0.000 0.341 611 Y C 0.034 175.822 175.900 -0.186 0.000 0.988 611 Y CA -0.818 57.192 58.100 -0.150 0.000 1.078 611 Y CB 1.964 40.458 38.460 0.058 0.000 1.203 611 Y HN 0.577 nan 8.280 nan 0.000 0.453 612 L N 4.175 125.376 121.223 -0.036 0.000 2.448 612 L HA 0.097 3.733 4.340 -1.174 0.000 0.278 612 L C 0.112 177.030 176.870 0.079 0.000 1.201 612 L CA 0.390 55.204 54.840 -0.042 0.000 1.036 612 L CB -0.813 41.206 42.059 -0.068 0.000 1.325 612 L HN 0.759 nan 8.230 nan 0.000 0.441 613 Y N 3.519 123.756 120.300 -0.105 0.000 2.420 613 Y HA 0.414 4.257 4.550 -1.178 0.000 0.292 613 Y C 1.130 176.985 175.900 -0.075 0.000 1.119 613 Y CA 0.334 58.372 58.100 -0.103 0.000 1.229 613 Y CB 0.461 38.756 38.460 -0.274 0.000 1.026 613 Y HN 0.511 nan 8.280 nan 0.000 0.554 614 G N -0.523 108.244 108.800 -0.055 0.000 2.677 614 G HA2 0.515 3.771 3.960 -1.174 0.000 0.291 614 G HA3 0.515 3.771 3.960 -1.174 0.000 0.291 614 G C -1.946 172.968 174.900 0.024 0.000 1.435 614 G CA -0.807 44.245 45.100 -0.080 0.000 0.826 614 G HN -0.017 nan 8.290 nan 0.000 0.491 615 I N 0.744 121.363 120.570 0.082 0.000 2.474 615 I HA 0.372 3.838 4.170 -1.174 0.000 0.294 615 I C -0.003 176.225 176.117 0.185 0.000 1.005 615 I CA -0.815 60.533 61.300 0.081 0.000 1.113 615 I CB 2.204 40.174 38.000 -0.051 0.000 1.289 615 I HN 0.246 nan 8.210 nan 0.000 0.436 616 I N 4.567 125.241 120.570 0.173 0.000 2.533 616 I HA 0.007 3.473 4.170 -1.174 0.000 0.284 616 I C 1.071 177.128 176.117 -0.100 0.000 1.109 616 I CA 0.647 61.970 61.300 0.039 0.000 1.412 616 I CB 1.146 39.204 38.000 0.098 0.000 1.396 616 I HN 0.711 nan 8.210 nan 0.000 0.543 617 S N 5.042 120.611 115.700 -0.218 0.000 2.574 617 S HA 0.075 3.841 4.470 -1.174 0.000 0.160 617 S C 1.161 175.705 174.600 -0.093 0.000 1.125 617 S CA -0.133 57.929 58.200 -0.231 0.000 1.836 617 S CB -0.059 62.927 63.200 -0.357 0.000 0.514 617 S HN 0.658 nan 8.310 nan 0.000 0.411 618 W N 1.260 122.539 121.300 -0.036 0.000 2.465 618 W HA 0.222 4.176 4.660 -1.178 0.000 0.268 618 W C 1.673 178.157 176.519 -0.060 0.000 1.242 618 W CA 0.285 57.570 57.345 -0.100 0.000 1.248 618 W CB -0.636 28.712 29.460 -0.186 0.000 1.118 618 W HN 0.785 nan 8.180 nan 0.000 0.587 619 G N 1.045 109.902 108.800 0.096 0.000 2.283 619 G HA2 -0.383 2.873 3.960 -1.174 0.000 0.280 619 G HA3 -0.383 2.873 3.960 -1.174 0.000 0.280 619 G C 0.464 175.399 174.900 0.059 0.000 1.029 619 G CA 0.658 45.788 45.100 0.051 0.000 0.840 619 G HN 0.233 nan 8.290 nan 0.000 0.505 620 D N 0.115 120.557 120.400 0.071 0.000 2.087 620 D HA 0.043 3.979 4.640 -1.174 0.000 0.201 620 D C 2.669 178.967 176.300 -0.002 0.000 0.980 620 D CA 1.898 55.912 54.000 0.024 0.000 0.849 620 D CB -0.948 39.857 40.800 0.008 0.000 1.001 620 D HN 0.458 nan 8.370 nan 0.000 0.452 621 G N 0.421 109.224 108.800 0.005 0.000 2.740 621 G HA2 -0.407 2.849 3.960 -1.174 0.000 0.224 621 G HA3 -0.407 2.849 3.960 -1.174 0.000 0.224 621 G C 1.369 176.269 174.900 0.000 0.000 1.156 621 G CA 1.669 46.771 45.100 0.002 0.000 0.766 621 G HN 0.572 nan 8.290 nan 0.000 0.623 622 C N -1.092 118.217 119.300 0.016 0.000 4.297 622 C HA -0.133 3.623 4.460 -1.174 0.000 0.290 622 C C 2.174 177.180 174.990 0.027 0.000 1.444 622 C CA 1.404 60.436 59.018 0.024 0.000 1.982 622 C CB -1.489 26.256 27.740 0.007 0.000 1.276 622 C HN 2.400 nan 8.230 nan 0.000 0.797 623 G N -0.385 108.434 108.800 0.031 0.000 2.284 623 G HA2 -0.358 2.898 3.960 -1.174 0.000 0.230 623 G HA3 -0.358 2.898 3.960 -1.174 0.000 0.230 623 G C 0.713 175.621 174.900 0.013 0.000 1.021 623 G CA 0.870 45.992 45.100 0.038 0.000 0.619 623 G HN 1.123 nan 8.290 nan 0.000 0.510 624 R N 0.538 121.018 120.500 -0.033 0.000 2.080 624 R HA 0.374 4.010 4.340 -1.174 0.000 0.222 624 R C 1.379 177.521 176.300 -0.263 0.000 1.107 624 R CA 0.468 56.497 56.100 -0.117 0.000 0.980 624 R CB -0.504 29.732 30.300 -0.106 0.000 0.879 624 R HN 0.352 nan 8.270 nan 0.000 0.439 625 L N 3.641 124.769 121.223 -0.158 0.000 2.774 625 L HA -0.014 3.622 4.340 -1.174 0.000 0.279 625 L C 0.897 177.715 176.870 -0.087 0.000 1.137 625 L CA -0.249 54.500 54.840 -0.150 0.000 1.021 625 L CB 0.099 42.142 42.059 -0.027 0.000 1.366 625 L HN 0.336 nan 8.230 nan 0.000 0.471 626 H N 2.449 121.547 119.070 0.046 0.000 2.444 626 H HA -0.164 3.686 4.556 -1.177 0.000 0.294 626 H C 0.966 176.344 175.328 0.082 0.000 1.125 626 H CA 1.078 57.175 56.048 0.081 0.000 1.230 626 H CB -0.272 29.550 29.762 0.101 0.000 1.361 626 H HN 0.550 nan 8.280 nan 0.000 0.508 627 K N 1.332 121.789 120.400 0.095 0.000 2.127 627 K HA 0.238 3.854 4.320 -1.174 0.000 0.240 627 K C -2.446 173.988 176.600 -0.277 0.000 1.024 627 K CA -1.755 54.417 56.287 -0.193 0.000 0.918 627 K CB 0.170 32.550 32.500 -0.199 0.000 1.108 627 K HN -0.017 nan 8.250 nan 0.000 0.485 628 P HA 0.022 nan 4.420 nan 0.000 0.282 628 P C 0.171 177.506 177.300 0.058 0.000 1.286 628 P CA -0.192 62.781 63.100 -0.212 0.000 0.777 628 P CB 0.100 31.621 31.700 -0.297 0.000 1.184 629 G N -1.323 107.540 108.800 0.104 0.000 2.547 629 G HA2 0.479 3.735 3.960 -1.174 0.000 0.291 629 G HA3 0.479 3.735 3.960 -1.174 0.000 0.291 629 G C -1.059 173.841 174.900 -0.000 0.000 1.211 629 G CA -0.523 44.611 45.100 0.056 0.000 0.950 629 G HN 0.347 nan 8.290 nan 0.000 0.504 630 V N 0.771 120.504 119.914 -0.303 0.000 2.443 630 V HA 0.420 3.836 4.120 -1.174 0.000 0.293 630 V C -1.314 174.538 176.094 -0.403 0.000 1.021 630 V CA -0.583 61.548 62.300 -0.280 0.000 0.848 630 V CB 0.787 32.364 31.823 -0.411 0.000 0.998 630 V HN 0.589 nan 8.190 nan 0.000 0.424 631 Y N 1.048 121.284 120.300 -0.107 0.000 2.485 631 Y HA 0.505 4.346 4.550 -1.181 0.000 0.345 631 Y C 0.913 176.740 175.900 -0.122 0.000 0.998 631 Y CA -1.083 56.955 58.100 -0.102 0.000 1.059 631 Y CB 1.589 40.000 38.460 -0.082 0.000 1.234 631 Y HN 0.495 nan 8.280 nan 0.000 0.461 632 T N 3.184 117.746 114.554 0.014 0.000 2.867 632 T HA 0.053 3.699 4.350 -1.174 0.000 0.297 632 T C 0.299 174.984 174.700 -0.026 0.000 0.989 632 T CA -0.200 61.873 62.100 -0.045 0.000 1.159 632 T CB -0.064 68.718 68.868 -0.142 0.000 0.928 632 T HN 0.408 nan 8.240 nan 0.000 0.538 633 R N 3.663 124.155 120.500 -0.013 0.000 2.288 633 R HA 0.187 3.823 4.340 -1.174 0.000 0.330 633 R C 0.986 177.289 176.300 0.006 0.000 1.069 633 R CA -0.302 55.731 56.100 -0.112 0.000 0.941 633 R CB 0.105 30.324 30.300 -0.136 0.000 0.998 633 R HN 0.518 nan 8.270 nan 0.000 0.452 634 V N 4.683 124.550 119.914 -0.078 0.000 2.427 634 V HA -0.248 3.168 4.120 -1.174 0.000 0.248 634 V C 2.311 178.456 176.094 0.084 0.000 1.051 634 V CA 2.131 64.463 62.300 0.052 0.000 1.048 634 V CB -0.598 31.222 31.823 -0.004 0.000 0.666 634 V HN 0.969 nan 8.190 nan 0.000 0.456 635 A N 0.838 123.635 122.820 -0.038 0.000 1.958 635 A HA -0.268 3.348 4.320 -1.174 0.000 0.221 635 A C 1.713 179.254 177.584 -0.071 0.000 1.178 635 A CA 2.258 54.284 52.037 -0.019 0.000 0.642 635 A CB -0.688 18.299 19.000 -0.022 0.000 0.816 635 A HN 0.632 nan 8.150 nan 0.000 0.453 636 N N -1.553 117.024 118.700 -0.204 0.000 2.413 636 N HA 0.129 4.165 4.740 -1.174 0.000 0.207 636 N C -0.291 174.811 175.510 -0.681 0.000 1.206 636 N CA 0.541 53.334 53.050 -0.428 0.000 0.832 636 N CB -0.085 38.056 38.487 -0.577 0.000 1.037 636 N HN 0.704 nan 8.380 nan 0.000 0.467 637 Y N -2.132 118.124 120.300 -0.073 0.000 2.590 637 Y HA 0.199 4.044 4.550 -1.175 0.000 0.263 637 Y C 1.781 177.738 175.900 0.094 0.000 1.069 637 Y CA -0.237 57.842 58.100 -0.035 0.000 1.242 637 Y CB 0.223 38.579 38.460 -0.172 0.000 1.357 637 Y HN -0.186 nan 8.280 nan 0.000 0.556 638 V N 0.445 120.456 119.914 0.162 0.000 2.324 638 V HA -0.308 3.108 4.120 -1.174 0.000 0.250 638 V C 1.801 177.959 176.094 0.107 0.000 1.060 638 V CA 2.421 64.793 62.300 0.120 0.000 1.042 638 V CB -0.246 31.622 31.823 0.075 0.000 0.650 638 V HN 0.362 nan 8.190 nan 0.000 0.450 639 D N -1.697 118.765 120.400 0.103 0.000 2.178 639 D HA -0.190 3.746 4.640 -1.174 0.000 0.202 639 D C 1.751 178.128 176.300 0.129 0.000 0.974 639 D CA 1.162 55.210 54.000 0.081 0.000 0.841 639 D CB -0.133 40.705 40.800 0.063 0.000 0.953 639 D HN 0.687 nan 8.370 nan 0.000 0.478 640 W N 1.255 122.576 121.300 0.035 0.000 2.409 640 W HA 0.002 3.959 4.660 -1.172 0.000 0.299 640 W C 2.081 178.599 176.519 -0.002 0.000 1.203 640 W CA 0.723 58.109 57.345 0.069 0.000 1.298 640 W CB -0.264 29.349 29.460 0.254 0.000 1.127 640 W HN -0.168 nan 8.180 nan 0.000 0.528 641 I N 1.031 121.775 120.570 0.291 0.000 2.179 641 I HA -0.375 3.091 4.170 -1.174 0.000 0.242 641 I C 2.150 178.104 176.117 -0.271 0.000 1.088 641 I CA 1.469 62.775 61.300 0.011 0.000 1.357 641 I CB -0.766 37.282 38.000 0.081 0.000 1.051 641 I HN 0.015 nan 8.210 nan 0.000 0.409 642 N N 0.798 119.400 118.700 -0.163 0.000 2.289 642 N HA -0.180 3.855 4.740 -1.174 0.000 0.184 642 N C 1.169 176.519 175.510 -0.267 0.000 1.016 642 N CA 1.274 54.200 53.050 -0.207 0.000 0.872 642 N CB -0.361 38.066 38.487 -0.101 0.000 0.973 642 N HN 0.350 nan 8.380 nan 0.000 0.433 643 D N 0.117 120.342 120.400 -0.291 0.000 2.348 643 D HA -0.023 3.913 4.640 -1.174 0.000 0.216 643 D C 1.744 177.808 176.300 -0.393 0.000 0.970 643 D CA 0.512 54.333 54.000 -0.299 0.000 0.889 643 D CB 0.224 40.846 40.800 -0.296 0.000 0.912 643 D HN 0.222 nan 8.370 nan 0.000 0.524 644 R N -0.307 119.859 120.500 -0.558 0.000 2.175 644 R HA 0.246 3.882 4.340 -1.174 0.000 0.202 644 R C 1.231 177.057 176.300 -0.790 0.000 1.018 644 R CA 0.010 55.704 56.100 -0.677 0.000 1.029 644 R CB 0.404 30.155 30.300 -0.914 0.000 0.959 644 R HN 0.214 nan 8.270 nan 0.000 0.480 645 I N 0.000 120.056 120.570 -0.857 0.000 2.984 645 I HA 0.000 3.466 4.170 -1.174 0.000 0.288 645 I CA 0.000 60.786 61.300 -0.856 0.000 1.566 645 I CB 0.000 37.498 38.000 -0.837 0.000 1.214 645 I HN 0.000 nan 8.210 nan 0.000 0.494