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 3h3q_1_B DATA FIRST_RESID 365 DATA SEQUENCE HRFVQKVEEM VQNHMTYSLQ DVGGDANWQL VVEEGEMKVY RREVEENGIV DATA SEQUENCE LDPLKATHAV KGVTGHEVCN YFWNVDVRND WETTIENFHV VETLADNAII DATA SEQUENCE IYQTHKRVWP ASQRDVLYLS VIRKIPALTE NDPETWIVCN FSVDHDSAPL DATA SEQUENCE NNRCVRAKIN VAMICQTLVS PPEGNQEISR DNILCKITYV ANVNPGGWAP DATA SEQUENCE ASVLRAVAKR EYPKFLKRFT SYVQEKTAGK PILF 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 365 H HA 0.000 nan 4.556 nan 0.000 0.296 365 H C 0.000 175.373 175.328 0.075 0.000 0.993 365 H CA 0.000 56.105 56.048 0.096 0.000 1.023 365 H CB 0.000 29.853 29.762 0.151 0.000 1.292 366 R N 0.251 120.900 120.500 0.247 0.000 2.237 366 R HA 0.034 3.315 4.340 -1.764 0.000 0.219 366 R C -0.262 176.015 176.300 -0.038 0.000 1.080 366 R CA 1.534 57.630 56.100 -0.006 0.000 0.995 366 R CB -0.237 29.944 30.300 -0.198 0.000 0.875 366 R HN 0.346 nan 8.270 nan 0.000 0.462 367 F N 1.383 121.606 119.950 0.456 0.000 2.660 367 F HA 0.104 3.578 4.527 -1.756 0.000 0.302 367 F C 1.995 177.952 175.800 0.261 0.000 1.103 367 F CA -0.341 57.883 58.000 0.372 0.000 1.340 367 F CB 0.642 39.914 39.000 0.453 0.000 1.048 367 F HN -0.144 nan 8.300 nan 0.000 0.551 368 V N -1.670 118.289 119.914 0.074 0.000 2.392 368 V HA -0.306 2.755 4.120 -1.764 0.000 0.249 368 V C 1.952 178.090 176.094 0.074 0.000 1.059 368 V CA 1.846 64.117 62.300 -0.049 0.000 1.051 368 V CB -0.958 30.727 31.823 -0.230 0.000 0.658 368 V HN 0.385 nan 8.190 nan 0.000 0.455 369 Q N 0.368 120.212 119.800 0.072 0.000 2.119 369 Q HA -0.185 3.096 4.340 -1.764 0.000 0.201 369 Q C 2.343 178.393 176.000 0.084 0.000 0.972 369 Q CA 1.798 57.637 55.803 0.060 0.000 0.847 369 Q CB -0.253 28.508 28.738 0.038 0.000 0.903 369 Q HN 0.628 nan 8.270 nan 0.000 0.433 370 K N 0.731 121.227 120.400 0.161 0.000 2.025 370 K HA -0.110 3.152 4.320 -1.764 0.000 0.207 370 K C 1.839 178.464 176.600 0.042 0.000 1.049 370 K CA 1.060 57.417 56.287 0.116 0.000 0.933 370 K CB -0.480 32.202 32.500 0.304 0.000 0.714 370 K HN 0.002 nan 8.250 nan 0.000 0.438 371 V N 1.622 121.686 119.914 0.250 0.000 2.255 371 V HA -0.242 2.819 4.120 -1.764 0.000 0.247 371 V C 2.378 178.547 176.094 0.126 0.000 1.051 371 V CA 2.109 64.575 62.300 0.277 0.000 1.018 371 V CB -0.473 31.579 31.823 0.383 0.000 0.641 371 V HN 0.411 nan 8.190 nan 0.000 0.445 372 E N -0.307 119.946 120.200 0.089 0.000 2.085 372 E HA -0.262 3.030 4.350 -1.764 0.000 0.194 372 E C 2.280 178.888 176.600 0.013 0.000 0.994 372 E CA 1.601 58.027 56.400 0.043 0.000 0.801 372 E CB -0.117 29.598 29.700 0.025 0.000 0.743 372 E HN 0.767 nan 8.360 nan 0.000 0.453 373 E N -0.040 120.155 120.200 -0.009 0.000 2.072 373 E HA -0.149 3.142 4.350 -1.764 0.000 0.190 373 E C 2.026 178.579 176.600 -0.078 0.000 0.982 373 E CA 0.693 57.070 56.400 -0.039 0.000 0.803 373 E CB 0.084 29.757 29.700 -0.046 0.000 0.755 373 E HN 0.084 nan 8.360 nan 0.000 0.453 374 M N 0.637 120.153 119.600 -0.141 0.000 2.117 374 M HA -0.122 3.299 4.480 -1.764 0.000 0.262 374 M C 2.411 178.724 176.300 0.020 0.000 1.065 374 M CA 0.891 56.092 55.300 -0.166 0.000 1.114 374 M CB -0.789 31.602 32.600 -0.348 0.000 1.361 374 M HN 0.102 nan 8.290 nan 0.000 0.408 375 V N 0.395 120.361 119.914 0.086 0.000 2.323 375 V HA -0.253 2.809 4.120 -1.764 0.000 0.244 375 V C 2.547 178.686 176.094 0.075 0.000 1.041 375 V CA 1.962 64.344 62.300 0.137 0.000 1.025 375 V CB -0.720 31.164 31.823 0.102 0.000 0.656 375 V HN 0.448 nan 8.190 nan 0.000 0.451 376 Q N 0.788 120.600 119.800 0.020 0.000 2.084 376 Q HA -0.192 3.089 4.340 -1.764 0.000 0.202 376 Q C 1.887 177.878 176.000 -0.017 0.000 0.978 376 Q CA 2.072 57.870 55.803 -0.008 0.000 0.844 376 Q CB -0.525 28.201 28.738 -0.020 0.000 0.898 376 Q HN 0.581 nan 8.270 nan 0.000 0.426 377 N N -0.276 118.412 118.700 -0.021 0.000 2.166 377 N HA -0.146 3.535 4.740 -1.764 0.000 0.186 377 N C 1.565 177.077 175.510 0.003 0.000 1.019 377 N CA 1.387 54.447 53.050 0.016 0.000 0.856 377 N CB -0.340 38.109 38.487 -0.063 0.000 0.993 377 N HN 0.452 nan 8.380 nan 0.000 0.426 378 H N -0.005 119.108 119.070 0.071 0.000 2.326 378 H HA 0.058 3.573 4.556 -1.735 0.000 0.301 378 H C 1.807 177.147 175.328 0.019 0.000 1.081 378 H CA 0.931 57.013 56.048 0.057 0.000 1.334 378 H CB -0.006 29.779 29.762 0.039 0.000 1.385 378 H HN 0.153 nan 8.280 nan 0.000 0.504 379 M N 0.298 119.959 119.600 0.101 0.000 2.267 379 M HA -0.097 3.325 4.480 -1.764 0.000 0.263 379 M C 1.915 178.177 176.300 -0.062 0.000 1.063 379 M CA 1.106 56.415 55.300 0.015 0.000 1.090 379 M CB -1.011 31.582 32.600 -0.012 0.000 1.392 379 M HN 0.159 nan 8.290 nan 0.000 0.422 380 T N -1.689 112.785 114.554 -0.134 0.000 3.010 380 T HA 0.010 3.302 4.350 -1.764 0.000 0.252 380 T C 1.364 175.808 174.700 -0.428 0.000 1.047 380 T CA 0.846 62.735 62.100 -0.352 0.000 1.140 380 T CB -0.012 68.504 68.868 -0.586 0.000 0.885 380 T HN 0.347 nan 8.240 nan 0.000 0.464 381 Y N 0.054 120.336 120.300 -0.030 0.000 2.535 381 Y HA 0.337 3.824 4.550 -1.771 0.000 0.264 381 Y C 2.488 178.372 175.900 -0.026 0.000 1.087 381 Y CA -0.217 57.865 58.100 -0.031 0.000 1.285 381 Y CB 0.521 38.959 38.460 -0.036 0.000 1.200 381 Y HN 0.020 nan 8.280 nan 0.000 0.514 382 S N 0.293 116.083 115.700 0.150 0.000 2.603 382 S HA 0.109 3.520 4.470 -1.764 0.000 0.220 382 S C 1.254 175.852 174.600 -0.003 0.000 0.967 382 S CA 0.562 58.825 58.200 0.105 0.000 0.920 382 S CB -0.119 63.210 63.200 0.214 0.000 0.773 382 S HN 0.327 nan 8.310 nan 0.000 0.529 383 L N 0.910 122.123 121.223 -0.016 0.000 2.728 383 L HA 0.257 3.538 4.340 -1.764 0.000 0.238 383 L C 0.381 177.198 176.870 -0.089 0.000 1.143 383 L CA 0.016 54.825 54.840 -0.053 0.000 0.937 383 L CB 0.008 42.046 42.059 -0.036 0.000 1.225 383 L HN 0.167 nan 8.230 nan 0.000 0.507 384 Q N 1.115 120.852 119.800 -0.104 0.000 2.327 384 Q HA 0.042 3.324 4.340 -1.764 0.000 0.254 384 Q C -0.096 175.767 176.000 -0.228 0.000 0.952 384 Q CA -0.229 55.495 55.803 -0.132 0.000 0.884 384 Q CB 1.226 29.910 28.738 -0.090 0.000 1.224 384 Q HN 0.059 nan 8.270 nan 0.000 0.422 385 D N 1.667 121.945 120.400 -0.203 0.000 2.425 385 D HA -0.021 3.561 4.640 -1.764 0.000 0.247 385 D C 0.558 176.622 176.300 -0.395 0.000 1.147 385 D CA -0.021 53.823 54.000 -0.261 0.000 0.879 385 D CB 1.328 42.030 40.800 -0.163 0.000 1.179 385 D HN 0.391 nan 8.370 nan 0.000 0.456 386 V N 1.700 121.234 119.914 -0.633 0.000 3.565 386 V HA 0.274 3.335 4.120 -1.764 0.000 0.260 386 V C 2.067 177.840 176.094 -0.535 0.000 1.231 386 V CA 0.835 62.639 62.300 -0.828 0.000 1.100 386 V CB -0.087 30.832 31.823 -1.506 0.000 0.807 386 V HN 0.564 nan 8.190 nan 0.000 0.454 387 G N 1.394 109.940 108.800 -0.424 0.000 2.462 387 G HA2 -0.057 2.845 3.960 -1.764 0.000 0.220 387 G HA3 -0.057 2.845 3.960 -1.764 0.000 0.220 387 G C 1.312 176.216 174.900 0.007 0.000 1.121 387 G CA 1.009 46.082 45.100 -0.045 0.000 0.758 387 G HN 0.799 nan 8.290 nan 0.000 0.559 388 G N -1.130 107.638 108.800 -0.053 0.000 3.159 388 G HA2 0.170 3.071 3.960 -1.764 0.000 0.232 388 G HA3 0.170 3.071 3.960 -1.764 0.000 0.232 388 G C -0.155 174.748 174.900 0.006 0.000 1.116 388 G CA 0.001 45.095 45.100 -0.010 0.000 0.767 388 G HN 0.270 nan 8.290 nan 0.000 0.547 389 D N 1.397 121.792 120.400 -0.008 0.000 2.339 389 D HA 0.442 4.023 4.640 -1.764 0.000 0.241 389 D C 1.333 177.732 176.300 0.165 0.000 1.183 389 D CA -0.264 53.781 54.000 0.075 0.000 0.859 389 D CB 1.530 42.376 40.800 0.076 0.000 1.067 389 D HN 0.028 nan 8.370 nan 0.000 0.484 390 A N 4.015 126.909 122.820 0.123 0.000 2.239 390 A HA -0.087 3.175 4.320 -1.764 0.000 0.209 390 A C 1.556 179.208 177.584 0.114 0.000 1.171 390 A CA 0.557 52.659 52.037 0.109 0.000 0.768 390 A CB -0.297 18.743 19.000 0.067 0.000 0.790 390 A HN 0.617 nan 8.150 nan 0.000 0.478 391 N N -1.985 116.810 118.700 0.157 0.000 2.373 391 N HA 0.082 3.764 4.740 -1.764 0.000 0.181 391 N C -0.317 175.193 175.510 -0.000 0.000 1.082 391 N CA 0.075 53.162 53.050 0.062 0.000 0.885 391 N CB 0.135 38.639 38.487 0.029 0.000 0.977 391 N HN 0.628 nan 8.380 nan 0.000 0.462 392 W N 0.976 122.285 121.300 0.014 0.000 2.509 392 W HA 0.474 4.054 4.660 -1.799 0.000 0.351 392 W C 0.050 176.628 176.519 0.098 0.000 1.107 392 W CA -0.549 56.823 57.345 0.046 0.000 1.264 392 W CB 0.851 30.319 29.460 0.013 0.000 1.312 392 W HN -0.234 nan 8.180 nan 0.000 0.608 393 Q N 2.137 122.152 119.800 0.357 0.000 2.321 393 Q HA 0.352 3.633 4.340 -1.764 0.000 0.270 393 Q C -1.370 174.786 176.000 0.259 0.000 1.032 393 Q CA -1.124 54.821 55.803 0.237 0.000 0.784 393 Q CB 1.783 30.581 28.738 0.101 0.000 1.264 393 Q HN 0.456 nan 8.270 nan 0.000 0.448 394 L N 6.171 127.483 121.223 0.149 0.000 2.485 394 L HA 0.079 3.361 4.340 -1.764 0.000 0.279 394 L C 0.335 177.145 176.870 -0.101 0.000 1.124 394 L CA 0.661 55.404 54.840 -0.162 0.000 0.888 394 L CB 0.844 42.768 42.059 -0.225 0.000 1.217 394 L HN 0.680 nan 8.230 nan 0.000 0.464 395 V N 3.489 123.345 119.914 -0.096 0.000 3.125 395 V HA 0.337 3.398 4.120 -1.764 0.000 0.249 395 V C 0.525 176.583 176.094 -0.060 0.000 1.113 395 V CA 0.300 62.573 62.300 -0.044 0.000 1.106 395 V CB 0.242 32.065 31.823 0.000 0.000 0.768 395 V HN 0.379 nan 8.190 nan 0.000 0.468 396 V N 0.824 120.679 119.914 -0.099 0.000 2.808 396 V HA 0.624 3.685 4.120 -1.764 0.000 0.308 396 V C -1.027 174.987 176.094 -0.133 0.000 1.099 396 V CA -0.450 61.800 62.300 -0.083 0.000 0.920 396 V CB 2.138 33.936 31.823 -0.041 0.000 1.014 396 V HN 0.568 nan 8.190 nan 0.000 0.425 397 E N 2.956 123.090 120.200 -0.110 0.000 2.308 397 E HA 0.704 3.995 4.350 -1.764 0.000 0.275 397 E C -1.391 175.153 176.600 -0.094 0.000 0.890 397 E CA -0.576 55.751 56.400 -0.123 0.000 0.754 397 E CB 2.484 32.114 29.700 -0.117 0.000 1.207 397 E HN 0.840 nan 8.360 nan 0.000 0.426 398 E N 3.731 123.866 120.200 -0.108 0.000 2.343 398 E HA 0.454 3.745 4.350 -1.764 0.000 0.288 398 E C 0.131 176.673 176.600 -0.096 0.000 0.907 398 E CA 0.044 56.393 56.400 -0.085 0.000 0.792 398 E CB 0.951 30.605 29.700 -0.077 0.000 1.275 398 E HN 0.802 nan 8.360 nan 0.000 0.402 399 G N 4.085 112.850 108.800 -0.057 0.000 2.611 399 G HA2 -0.359 2.542 3.960 -1.764 0.000 0.301 399 G HA3 -0.359 2.542 3.960 -1.764 0.000 0.301 399 G C 0.545 175.419 174.900 -0.042 0.000 1.233 399 G CA 0.483 45.562 45.100 -0.035 0.000 0.993 399 G HN 0.627 nan 8.290 nan 0.000 0.553 400 E N 0.548 120.741 120.200 -0.011 0.000 2.502 400 E HA 0.111 3.403 4.350 -1.764 0.000 0.194 400 E C 1.424 177.960 176.600 -0.106 0.000 1.062 400 E CA 0.434 56.847 56.400 0.022 0.000 0.867 400 E CB 0.018 29.834 29.700 0.193 0.000 0.888 400 E HN 0.558 nan 8.360 nan 0.000 0.510 401 M N 1.209 120.605 119.600 -0.340 0.000 2.209 401 M HA 0.231 3.652 4.480 -1.764 0.000 0.355 401 M C -0.968 175.197 176.300 -0.225 0.000 1.171 401 M CA -0.152 54.874 55.300 -0.457 0.000 1.069 401 M CB 0.874 33.036 32.600 -0.730 0.000 1.622 401 M HN -0.323 nan 8.290 nan 0.000 0.459 402 K N 3.982 124.289 120.400 -0.156 0.000 2.427 402 K HA 0.672 3.934 4.320 -1.764 0.000 0.252 402 K C -1.723 174.761 176.600 -0.194 0.000 0.931 402 K CA -0.869 55.291 56.287 -0.213 0.000 0.793 402 K CB 2.837 35.227 32.500 -0.184 0.000 1.211 402 K HN 0.522 nan 8.250 nan 0.000 0.426 403 V N 3.513 123.257 119.914 -0.284 0.000 2.531 403 V HA 0.465 3.526 4.120 -1.764 0.000 0.301 403 V C -1.285 174.713 176.094 -0.161 0.000 1.034 403 V CA -0.861 61.385 62.300 -0.090 0.000 0.865 403 V CB 0.961 32.782 31.823 -0.003 0.000 0.995 403 V HN 0.648 nan 8.190 nan 0.000 0.424 404 Y N 3.610 123.982 120.300 0.121 0.000 2.602 404 Y HA 0.875 4.357 4.550 -1.780 0.000 0.342 404 Y C 0.314 176.404 175.900 0.317 0.000 1.029 404 Y CA -1.037 57.196 58.100 0.220 0.000 1.080 404 Y CB 2.266 40.885 38.460 0.265 0.000 1.284 404 Y HN 0.730 nan 8.280 nan 0.000 0.485 405 R N 0.315 121.100 120.500 0.476 0.000 2.734 405 R HA 0.695 3.976 4.340 -1.764 0.000 0.271 405 R C -1.876 174.311 176.300 -0.188 0.000 1.021 405 R CA -1.264 54.943 56.100 0.177 0.000 0.893 405 R CB 2.124 32.445 30.300 0.035 0.000 1.244 405 R HN 0.702 nan 8.270 nan 0.000 0.464 406 R N 1.308 121.384 120.500 -0.707 0.000 2.439 406 R HA 0.222 3.503 4.340 -1.764 0.000 0.310 406 R C -1.047 174.983 176.300 -0.450 0.000 0.955 406 R CA -0.544 55.054 56.100 -0.835 0.000 0.853 406 R CB 1.812 31.174 30.300 -1.563 0.000 1.171 406 R HN 0.754 nan 8.270 nan 0.000 0.449 407 E N 3.023 123.049 120.200 -0.290 0.000 2.217 407 E HA 0.169 3.460 4.350 -1.764 0.000 0.279 407 E C -0.900 175.585 176.600 -0.191 0.000 1.068 407 E CA -0.128 56.153 56.400 -0.198 0.000 0.882 407 E CB 1.478 31.096 29.700 -0.136 0.000 1.039 407 E HN 0.218 nan 8.360 nan 0.000 0.418 408 V N 3.941 123.751 119.914 -0.173 0.000 2.638 408 V HA 0.267 3.329 4.120 -1.764 0.000 0.306 408 V C -0.529 175.499 176.094 -0.110 0.000 1.052 408 V CA -0.796 61.419 62.300 -0.142 0.000 0.885 408 V CB 2.051 33.783 31.823 -0.151 0.000 0.999 408 V HN 0.638 nan 8.190 nan 0.000 0.424 409 E N 2.958 123.106 120.200 -0.086 0.000 2.224 409 E HA 0.571 3.862 4.350 -1.764 0.000 0.265 409 E C -1.189 175.381 176.600 -0.049 0.000 0.878 409 E CA -0.577 55.782 56.400 -0.068 0.000 0.759 409 E CB 2.584 32.247 29.700 -0.061 0.000 1.164 409 E HN 0.678 nan 8.360 nan 0.000 0.414 410 E N 2.080 122.257 120.200 -0.038 0.000 2.199 410 E HA 0.239 3.531 4.350 -1.764 0.000 0.265 410 E C -0.910 175.687 176.600 -0.005 0.000 0.882 410 E CA -0.717 55.670 56.400 -0.023 0.000 0.759 410 E CB 1.126 30.811 29.700 -0.024 0.000 1.148 410 E HN 0.519 nan 8.360 nan 0.000 0.412 411 N N 2.220 120.922 118.700 0.004 0.000 2.716 411 N HA -0.290 3.391 4.740 -1.764 0.000 0.250 411 N C 0.686 176.217 175.510 0.035 0.000 1.033 411 N CA 0.417 53.479 53.050 0.020 0.000 0.727 411 N CB -0.949 37.554 38.487 0.026 0.000 0.950 411 N HN 0.969 nan 8.380 nan 0.000 0.541 412 G N -1.815 107.002 108.800 0.027 0.000 2.205 412 G HA2 -0.313 2.588 3.960 -1.764 0.000 0.261 412 G HA3 -0.313 2.588 3.960 -1.764 0.000 0.261 412 G C 0.116 175.027 174.900 0.018 0.000 0.980 412 G CA 0.396 45.523 45.100 0.045 0.000 0.632 412 G HN 0.412 nan 8.290 nan 0.000 0.533 413 I N 1.580 122.147 120.570 -0.005 0.000 2.353 413 I HA 0.394 3.506 4.170 -1.764 0.000 0.293 413 I C 0.966 177.032 176.117 -0.084 0.000 0.992 413 I CA -1.160 60.112 61.300 -0.046 0.000 1.268 413 I CB 1.424 39.417 38.000 -0.012 0.000 1.387 413 I HN -0.118 nan 8.210 nan 0.000 0.478 414 V N 7.844 127.676 119.914 -0.137 0.000 2.439 414 V HA 0.079 3.140 4.120 -1.764 0.000 0.271 414 V C 1.127 177.151 176.094 -0.116 0.000 1.040 414 V CA 0.183 62.398 62.300 -0.143 0.000 1.002 414 V CB 0.712 32.417 31.823 -0.196 0.000 1.000 414 V HN 0.548 nan 8.190 nan 0.000 0.477 415 L N 2.490 123.653 121.223 -0.100 0.000 2.858 415 L HA 0.307 3.589 4.340 -1.764 0.000 0.251 415 L C 0.236 177.050 176.870 -0.093 0.000 1.149 415 L CA -0.399 54.393 54.840 -0.081 0.000 0.955 415 L CB 0.110 42.130 42.059 -0.064 0.000 1.289 415 L HN 0.508 nan 8.230 nan 0.000 0.542 416 D N 2.981 123.309 120.400 -0.121 0.000 5.802 416 D HA -0.088 3.494 4.640 -1.764 0.000 0.186 416 D C -2.109 174.110 176.300 -0.134 0.000 1.265 416 D CA 0.209 54.118 54.000 -0.152 0.000 0.778 416 D CB -0.155 40.566 40.800 -0.131 0.000 1.376 416 D HN 0.038 nan 8.370 nan 0.000 0.788 417 P HA 0.040 nan 4.420 nan 0.000 0.264 417 P C -0.184 177.100 177.300 -0.027 0.000 1.183 417 P CA -0.058 62.987 63.100 -0.091 0.000 0.763 417 P CB 0.531 32.148 31.700 -0.138 0.000 0.807 418 L N 2.939 124.208 121.223 0.077 0.000 2.386 418 L HA 0.609 3.890 4.340 -1.764 0.000 0.271 418 L C -0.545 176.446 176.870 0.202 0.000 0.993 418 L CA -0.664 54.251 54.840 0.126 0.000 0.819 418 L CB 1.729 43.678 42.059 -0.183 0.000 1.294 418 L HN 0.164 nan 8.230 nan 0.000 0.414 419 K N 4.132 124.722 120.400 0.317 0.000 2.471 419 K HA 0.834 4.095 4.320 -1.764 0.000 0.252 419 K C -1.581 175.165 176.600 0.242 0.000 0.938 419 K CA -0.482 55.892 56.287 0.145 0.000 0.796 419 K CB 1.955 34.363 32.500 -0.152 0.000 1.161 419 K HN 0.714 nan 8.250 nan 0.000 0.425 420 A N 2.027 124.985 122.820 0.231 0.000 2.355 420 A HA 0.697 3.958 4.320 -1.764 0.000 0.324 420 A C -0.775 176.917 177.584 0.181 0.000 1.117 420 A CA -0.671 51.503 52.037 0.228 0.000 0.785 420 A CB 1.398 20.522 19.000 0.208 0.000 1.254 420 A HN 0.747 nan 8.150 nan 0.000 0.453 421 T N -0.707 113.943 114.554 0.160 0.000 2.876 421 T HA 0.750 4.042 4.350 -1.764 0.000 0.289 421 T C -0.784 173.992 174.700 0.126 0.000 1.014 421 T CA -0.527 61.652 62.100 0.131 0.000 0.986 421 T CB 1.516 70.456 68.868 0.119 0.000 1.021 421 T HN 0.813 nan 8.240 nan 0.000 0.458 422 H N 0.351 119.434 119.070 0.021 0.000 2.990 422 H HA 0.779 4.272 4.556 -1.772 0.000 0.343 422 H C -1.659 173.664 175.328 -0.008 0.000 1.270 422 H CA -0.549 55.494 56.048 -0.008 0.000 1.118 422 H CB 2.024 31.762 29.762 -0.039 0.000 1.861 422 H HN 1.119 nan 8.280 nan 0.000 0.544 423 A N 2.149 125.097 122.820 0.214 0.000 2.442 423 A HA 0.559 3.820 4.320 -1.764 0.000 0.284 423 A C -1.604 175.874 177.584 -0.177 0.000 1.058 423 A CA -0.453 51.584 52.037 0.001 0.000 0.738 423 A CB 0.745 19.780 19.000 0.058 0.000 1.242 423 A HN 0.272 nan 8.150 nan 0.000 0.421 424 V N 3.301 123.070 119.914 -0.242 0.000 2.378 424 V HA 0.312 3.373 4.120 -1.764 0.000 0.288 424 V C 0.045 176.041 176.094 -0.163 0.000 1.016 424 V CA -0.681 61.447 62.300 -0.285 0.000 0.840 424 V CB 1.459 33.060 31.823 -0.370 0.000 0.994 424 V HN 0.882 nan 8.190 nan 0.000 0.431 425 K N 2.728 123.051 120.400 -0.128 0.000 2.270 425 K HA 0.538 3.799 4.320 -1.764 0.000 0.276 425 K C 1.168 177.703 176.600 -0.107 0.000 1.023 425 K CA 0.621 56.854 56.287 -0.090 0.000 0.955 425 K CB 0.810 33.271 32.500 -0.066 0.000 0.975 425 K HN 1.079 nan 8.250 nan 0.000 0.471 426 G N 0.172 108.919 108.800 -0.088 0.000 2.141 426 G HA2 -0.226 2.676 3.960 -1.764 0.000 0.242 426 G HA3 -0.226 2.676 3.960 -1.764 0.000 0.242 426 G C -0.143 174.677 174.900 -0.133 0.000 0.982 426 G CA 0.186 45.227 45.100 -0.099 0.000 0.662 426 G HN 0.629 nan 8.290 nan 0.000 0.527 427 V N -2.476 117.356 119.914 -0.137 0.000 3.078 427 V HA 0.976 4.037 4.120 -1.764 0.000 0.311 427 V C 0.208 176.228 176.094 -0.124 0.000 1.138 427 V CA 0.107 62.310 62.300 -0.160 0.000 1.007 427 V CB 1.743 33.450 31.823 -0.192 0.000 1.045 427 V HN 1.245 nan 8.190 nan 0.000 0.432 428 T N -0.433 114.037 114.554 -0.139 0.000 2.944 428 T HA 0.605 3.896 4.350 -1.764 0.000 0.284 428 T C 1.287 175.973 174.700 -0.023 0.000 1.010 428 T CA 0.089 62.146 62.100 -0.071 0.000 1.025 428 T CB 1.273 70.070 68.868 -0.119 0.000 1.079 428 T HN 1.467 nan 8.240 nan 0.000 0.516 429 G N -0.970 107.867 108.800 0.063 0.000 2.432 429 G HA2 -0.221 2.681 3.960 -1.764 0.000 0.219 429 G HA3 -0.221 2.681 3.960 -1.764 0.000 0.219 429 G C 1.294 176.180 174.900 -0.023 0.000 1.135 429 G CA 0.935 46.103 45.100 0.113 0.000 0.767 429 G HN 1.031 nan 8.290 nan 0.000 0.550 430 H N 0.192 119.017 119.070 -0.409 0.000 2.363 430 H HA 0.036 3.531 4.556 -1.767 0.000 0.301 430 H C 2.504 177.514 175.328 -0.531 0.000 1.074 430 H CA 1.164 56.589 56.048 -1.039 0.000 1.354 430 H CB 0.258 29.446 29.762 -0.956 0.000 1.397 430 H HN 0.445 nan 8.280 nan 0.000 0.516 431 E N -0.026 120.031 120.200 -0.238 0.000 2.072 431 E HA -0.128 3.164 4.350 -1.764 0.000 0.191 431 E C 2.402 179.082 176.600 0.135 0.000 0.985 431 E CA 1.133 57.474 56.400 -0.099 0.000 0.801 431 E CB 0.212 29.867 29.700 -0.075 0.000 0.750 431 E HN 0.254 nan 8.360 nan 0.000 0.452 432 V N 0.737 120.704 119.914 0.089 0.000 2.307 432 V HA -0.300 2.761 4.120 -1.764 0.000 0.245 432 V C 2.405 178.739 176.094 0.401 0.000 1.045 432 V CA 1.523 63.949 62.300 0.209 0.000 1.024 432 V CB -0.392 31.502 31.823 0.118 0.000 0.651 432 V HN 0.474 nan 8.190 nan 0.000 0.449 433 C N -0.124 119.339 119.300 0.272 0.000 2.429 433 C HA -0.149 3.253 4.460 -1.764 0.000 0.277 433 C C 2.616 177.845 174.990 0.398 0.000 1.262 433 C CA 1.266 60.500 59.018 0.360 0.000 1.733 433 C CB -1.674 26.266 27.740 0.334 0.000 2.010 433 C HN 0.639 nan 8.230 nan 0.000 0.483 434 N N -0.721 118.105 118.700 0.210 0.000 2.061 434 N HA -0.201 3.480 4.740 -1.764 0.000 0.193 434 N C 1.496 177.172 175.510 0.276 0.000 1.030 434 N CA 1.692 54.841 53.050 0.165 0.000 0.856 434 N CB -0.244 38.166 38.487 -0.127 0.000 1.023 434 N HN 0.609 nan 8.380 nan 0.000 0.424 435 Y N -0.555 119.960 120.300 0.359 0.000 2.286 435 Y HA -0.104 3.384 4.550 -1.770 0.000 0.293 435 Y C 1.994 178.300 175.900 0.676 0.000 1.124 435 Y CA 0.651 59.031 58.100 0.466 0.000 1.178 435 Y CB -0.215 38.447 38.460 0.337 0.000 1.010 435 Y HN 0.067 nan 8.280 nan 0.000 0.536 436 F N -1.086 119.235 119.950 0.619 0.000 2.171 436 F HA -0.246 3.216 4.527 -1.775 0.000 0.300 436 F C 1.939 177.974 175.800 0.391 0.000 1.090 436 F CA 1.417 59.540 58.000 0.205 0.000 1.293 436 F CB -0.528 38.454 39.000 -0.030 0.000 1.013 436 F HN 0.195 nan 8.300 nan 0.000 0.486 437 W N 0.982 122.409 121.300 0.212 0.000 2.576 437 W HA 0.074 3.667 4.660 -1.779 0.000 0.275 437 W C 0.660 177.213 176.519 0.056 0.000 1.241 437 W CA 0.528 57.921 57.345 0.079 0.000 1.328 437 W CB -0.526 29.033 29.460 0.166 0.000 1.092 437 W HN -0.115 nan 8.180 nan 0.000 0.586 438 N N 0.925 119.729 118.700 0.174 0.000 2.399 438 N HA -0.015 3.667 4.740 -1.764 0.000 0.259 438 N C 1.171 176.622 175.510 -0.098 0.000 1.160 438 N CA 0.704 53.748 53.050 -0.009 0.000 0.946 438 N CB 1.118 39.687 38.487 0.136 0.000 1.156 438 N HN 0.086 nan 8.380 nan 0.000 0.489 439 V N 0.418 120.162 119.914 -0.284 0.000 2.720 439 V HA -0.153 2.909 4.120 -1.764 0.000 0.256 439 V C 1.004 177.117 176.094 0.032 0.000 1.082 439 V CA 1.563 63.759 62.300 -0.173 0.000 1.101 439 V CB -0.423 31.324 31.823 -0.126 0.000 0.693 439 V HN 0.464 nan 8.190 nan 0.000 0.479 440 D N 1.355 121.775 120.400 0.032 0.000 2.310 440 D HA -0.063 3.518 4.640 -1.764 0.000 0.212 440 D C 1.897 178.269 176.300 0.119 0.000 0.965 440 D CA 1.797 55.843 54.000 0.076 0.000 0.879 440 D CB 0.165 40.999 40.800 0.057 0.000 0.921 440 D HN 0.706 nan 8.370 nan 0.000 0.510 441 V N -2.365 117.645 119.914 0.161 0.000 3.477 441 V HA 0.290 3.352 4.120 -1.764 0.000 0.297 441 V C 2.012 178.169 176.094 0.105 0.000 1.433 441 V CA -0.316 62.132 62.300 0.247 0.000 1.052 441 V CB 0.327 32.461 31.823 0.519 0.000 0.895 441 V HN -0.188 nan 8.190 nan 0.000 0.438 442 R N 2.535 123.002 120.500 -0.055 0.000 2.140 442 R HA -0.204 3.078 4.340 -1.764 0.000 0.250 442 R C 1.789 177.674 176.300 -0.692 0.000 1.150 442 R CA 2.860 58.641 56.100 -0.531 0.000 0.966 442 R CB -1.114 28.816 30.300 -0.617 0.000 0.869 442 R HN 0.738 nan 8.270 nan 0.000 0.445 443 N N -0.614 117.931 118.700 -0.259 0.000 2.459 443 N HA -0.084 3.598 4.740 -1.764 0.000 0.181 443 N C 0.483 175.884 175.510 -0.181 0.000 1.046 443 N CA 0.746 53.686 53.050 -0.184 0.000 0.904 443 N CB 0.080 38.551 38.487 -0.028 0.000 0.964 443 N HN 0.255 nan 8.380 nan 0.000 0.444 444 D N -0.348 119.945 120.400 -0.178 0.000 2.277 444 D HA -0.087 3.494 4.640 -1.764 0.000 0.208 444 D C 1.459 177.643 176.300 -0.193 0.000 0.962 444 D CA 0.702 54.624 54.000 -0.129 0.000 0.865 444 D CB 0.022 40.786 40.800 -0.059 0.000 0.939 444 D HN 0.586 nan 8.370 nan 0.000 0.510 445 W N 0.396 121.510 121.300 -0.310 0.000 3.097 445 W HA 0.267 3.857 4.660 -1.782 0.000 0.245 445 W C 0.297 176.826 176.519 0.016 0.000 1.120 445 W CA -0.417 56.822 57.345 -0.177 0.000 1.468 445 W CB -0.244 29.106 29.460 -0.183 0.000 0.851 445 W HN -0.216 nan 8.180 nan 0.000 0.692 446 E N 2.790 122.656 120.200 -0.557 0.000 2.338 446 E HA 0.149 3.440 4.350 -1.764 0.000 0.272 446 E C 0.900 177.394 176.600 -0.175 0.000 1.029 446 E CA 1.063 57.188 56.400 -0.458 0.000 0.872 446 E CB 1.522 30.626 29.700 -0.993 0.000 1.015 446 E HN 0.110 nan 8.360 nan 0.000 0.417 447 T N -0.806 113.726 114.554 -0.035 0.000 3.003 447 T HA 0.023 3.314 4.350 -1.764 0.000 0.261 447 T C 1.085 175.779 174.700 -0.010 0.000 1.003 447 T CA 0.362 62.458 62.100 -0.007 0.000 0.917 447 T CB -0.140 68.759 68.868 0.052 0.000 1.084 447 T HN 0.445 nan 8.240 nan 0.000 0.522 448 T N 0.180 114.730 114.554 -0.008 0.000 3.145 448 T HA 0.443 3.734 4.350 -1.764 0.000 0.255 448 T C 0.265 174.989 174.700 0.039 0.000 1.039 448 T CA -0.528 61.604 62.100 0.052 0.000 0.928 448 T CB -0.274 68.665 68.868 0.118 0.000 1.029 448 T HN 0.182 nan 8.240 nan 0.000 0.554 449 I N 2.440 122.947 120.570 -0.104 0.000 2.359 449 I HA 0.393 3.505 4.170 -1.764 0.000 0.294 449 I C 1.180 177.221 176.117 -0.127 0.000 0.987 449 I CA -0.775 60.391 61.300 -0.224 0.000 1.225 449 I CB 1.609 39.467 38.000 -0.236 0.000 1.366 449 I HN 0.347 nan 8.210 nan 0.000 0.466 450 E N 6.115 126.238 120.200 -0.128 0.000 2.099 450 E HA -0.023 3.269 4.350 -1.764 0.000 0.191 450 E C 0.336 176.900 176.600 -0.061 0.000 0.962 450 E CA 0.425 56.780 56.400 -0.074 0.000 0.826 450 E CB 0.499 30.163 29.700 -0.060 0.000 0.788 450 E HN 0.730 nan 8.360 nan 0.000 0.461 451 N N -0.649 118.016 118.700 -0.058 0.000 2.610 451 N HA 0.205 3.886 4.740 -1.764 0.000 0.264 451 N C -1.502 174.029 175.510 0.035 0.000 1.348 451 N CA -0.512 52.517 53.050 -0.035 0.000 0.819 451 N CB 1.858 40.327 38.487 -0.031 0.000 1.521 451 N HN 0.107 nan 8.380 nan 0.000 0.497 452 F N -0.929 118.974 119.950 -0.078 0.000 2.693 452 F HA 0.689 4.165 4.527 -1.751 0.000 0.309 452 F C -1.605 174.213 175.800 0.030 0.000 1.129 452 F CA -0.831 57.114 58.000 -0.092 0.000 0.948 452 F CB 0.903 39.773 39.000 -0.216 0.000 1.315 452 F HN 0.785 nan 8.300 nan 0.000 0.447 453 H N -0.675 118.393 119.070 -0.003 0.000 3.016 453 H HA 0.719 4.219 4.556 -1.761 0.000 0.362 453 H C -1.958 173.383 175.328 0.023 0.000 1.233 453 H CA -1.504 54.465 56.048 -0.133 0.000 1.124 453 H CB 1.377 31.039 29.762 -0.166 0.000 1.850 453 H HN 0.625 nan 8.280 nan 0.000 0.549 454 V N 3.324 123.232 119.914 -0.009 0.000 2.446 454 V HA -0.052 3.009 4.120 -1.764 0.000 0.276 454 V C 1.106 177.128 176.094 -0.120 0.000 1.030 454 V CA -0.003 62.225 62.300 -0.120 0.000 1.033 454 V CB 0.632 32.404 31.823 -0.085 0.000 0.993 454 V HN 0.804 nan 8.190 nan 0.000 0.477 455 V N 3.709 123.459 119.914 -0.273 0.000 2.453 455 V HA 0.021 3.082 4.120 -1.764 0.000 0.247 455 V C 0.842 176.813 176.094 -0.205 0.000 1.048 455 V CA 1.456 63.601 62.300 -0.258 0.000 1.049 455 V CB -0.297 31.231 31.823 -0.491 0.000 0.672 455 V HN 0.992 nan 8.190 nan 0.000 0.457 456 E N -1.330 118.759 120.200 -0.185 0.000 2.400 456 E HA 0.255 3.547 4.350 -1.764 0.000 0.285 456 E C -1.455 175.105 176.600 -0.067 0.000 1.005 456 E CA -0.405 55.944 56.400 -0.085 0.000 0.816 456 E CB 1.897 31.580 29.700 -0.028 0.000 1.220 456 E HN 0.158 nan 8.360 nan 0.000 0.426 457 T N 4.652 119.197 114.554 -0.015 0.000 2.743 457 T HA 0.301 3.592 4.350 -1.764 0.000 0.292 457 T C 1.067 175.785 174.700 0.030 0.000 0.972 457 T CA -0.319 61.787 62.100 0.010 0.000 0.967 457 T CB 0.663 69.552 68.868 0.034 0.000 0.926 457 T HN 0.420 nan 8.240 nan 0.000 0.459 458 L N 1.853 123.074 121.223 -0.003 0.000 2.298 458 L HA 0.508 3.790 4.340 -1.764 0.000 0.209 458 L C 1.177 178.085 176.870 0.063 0.000 1.084 458 L CA 0.231 55.039 54.840 -0.053 0.000 0.816 458 L CB -0.033 41.791 42.059 -0.393 0.000 0.967 458 L HN 0.723 nan 8.230 nan 0.000 0.460 459 A N -1.555 121.329 122.820 0.108 0.000 2.566 459 A HA 0.267 3.528 4.320 -1.764 0.000 0.290 459 A C -0.595 177.098 177.584 0.182 0.000 1.071 459 A CA -0.544 51.596 52.037 0.173 0.000 0.658 459 A CB 0.256 19.410 19.000 0.256 0.000 1.285 459 A HN -0.059 nan 8.150 nan 0.000 0.427 460 D N 0.874 121.372 120.400 0.162 0.000 2.228 460 D HA -0.150 3.432 4.640 -1.764 0.000 0.203 460 D C 1.115 177.527 176.300 0.186 0.000 0.988 460 D CA 2.166 56.269 54.000 0.171 0.000 0.864 460 D CB 0.034 40.906 40.800 0.120 0.000 0.928 460 D HN 0.622 nan 8.370 nan 0.000 0.469 461 N N -0.405 118.361 118.700 0.110 0.000 2.187 461 N HA 0.212 3.894 4.740 -1.764 0.000 0.212 461 N C -0.596 174.988 175.510 0.123 0.000 1.152 461 N CA -0.239 52.745 53.050 -0.111 0.000 0.872 461 N CB 0.731 39.129 38.487 -0.149 0.000 1.025 461 N HN -0.039 nan 8.380 nan 0.000 0.514 462 A N 0.919 123.949 122.820 0.350 0.000 2.408 462 A HA 0.703 3.965 4.320 -1.764 0.000 0.295 462 A C -0.718 176.980 177.584 0.191 0.000 1.040 462 A CA -0.866 51.347 52.037 0.293 0.000 0.707 462 A CB 0.989 20.066 19.000 0.128 0.000 1.235 462 A HN 0.338 nan 8.150 nan 0.000 0.418 463 I N -0.844 119.797 120.570 0.119 0.000 3.074 463 I HA 0.721 3.832 4.170 -1.764 0.000 0.310 463 I C -1.150 174.837 176.117 -0.217 0.000 1.153 463 I CA -1.266 59.991 61.300 -0.072 0.000 0.993 463 I CB 2.222 40.133 38.000 -0.148 0.000 1.237 463 I HN 0.451 nan 8.210 nan 0.000 0.443 464 I N 3.929 124.337 120.570 -0.270 0.000 2.354 464 I HA 0.471 3.582 4.170 -1.764 0.000 0.292 464 I C -0.569 175.273 176.117 -0.459 0.000 0.989 464 I CA -0.510 60.561 61.300 -0.382 0.000 1.188 464 I CB 1.829 39.644 38.000 -0.308 0.000 1.342 464 I HN 0.382 nan 8.210 nan 0.000 0.457 465 I N 6.152 126.310 120.570 -0.687 0.000 2.441 465 I HA 0.279 3.390 4.170 -1.764 0.000 0.295 465 I C -0.943 174.816 176.117 -0.595 0.000 0.994 465 I CA -0.868 60.010 61.300 -0.703 0.000 1.144 465 I CB 1.856 39.279 38.000 -0.962 0.000 1.314 465 I HN 0.454 nan 8.210 nan 0.000 0.445 466 Y N 6.774 126.743 120.300 -0.553 0.000 2.342 466 Y HA 0.482 3.978 4.550 -1.758 0.000 0.334 466 Y C -0.501 175.280 175.900 -0.197 0.000 1.067 466 Y CA -0.303 57.574 58.100 -0.371 0.000 1.128 466 Y CB 1.033 39.236 38.460 -0.428 0.000 1.200 466 Y HN 0.585 nan 8.280 nan 0.000 0.464 467 Q N 3.088 122.384 119.800 -0.841 0.000 2.418 467 Q HA 0.566 3.848 4.340 -1.764 0.000 0.282 467 Q C -1.687 173.916 176.000 -0.662 0.000 1.044 467 Q CA -1.057 54.408 55.803 -0.563 0.000 0.813 467 Q CB 2.121 30.701 28.738 -0.262 0.000 1.428 467 Q HN 0.679 nan 8.270 nan 0.000 0.402 468 T N -1.083 113.230 114.554 -0.401 0.000 2.859 468 T HA 0.481 3.772 4.350 -1.764 0.000 0.281 468 T C -0.433 174.084 174.700 -0.306 0.000 1.005 468 T CA -0.647 61.303 62.100 -0.250 0.000 1.025 468 T CB 1.158 69.982 68.868 -0.073 0.000 0.977 468 T HN 0.553 nan 8.240 nan 0.000 0.458 469 H N 1.359 120.362 119.070 -0.111 0.000 2.463 469 H HA 0.371 3.868 4.556 -1.764 0.000 0.332 469 H C 0.309 175.574 175.328 -0.104 0.000 1.127 469 H CA -0.722 55.262 56.048 -0.107 0.000 1.238 469 H CB 1.511 31.207 29.762 -0.111 0.000 1.478 469 H HN 0.604 nan 8.280 nan 0.000 0.499 470 K N 1.973 122.383 120.400 0.017 0.000 2.440 470 K HA 0.022 3.284 4.320 -1.764 0.000 0.270 470 K C 0.149 176.721 176.600 -0.047 0.000 0.980 470 K CA 0.125 56.400 56.287 -0.021 0.000 0.953 470 K CB 0.601 33.093 32.500 -0.014 0.000 0.925 470 K HN 0.362 nan 8.250 nan 0.000 0.497 471 R N 1.122 121.563 120.500 -0.098 0.000 2.316 471 R HA 0.010 3.291 4.340 -1.764 0.000 0.314 471 R C 0.890 177.117 176.300 -0.121 0.000 1.069 471 R CA -0.237 55.748 56.100 -0.192 0.000 0.959 471 R CB 0.301 30.475 30.300 -0.209 0.000 0.987 471 R HN 0.489 nan 8.270 nan 0.000 0.446 472 V N -0.610 119.240 119.914 -0.106 0.000 3.578 472 V HA 0.337 3.399 4.120 -1.764 0.000 0.290 472 V C -0.150 176.097 176.094 0.254 0.000 1.376 472 V CA -0.384 61.963 62.300 0.078 0.000 1.083 472 V CB -1.030 30.868 31.823 0.124 0.000 0.911 472 V HN 0.799 nan 8.190 nan 0.000 0.433 473 W N -1.066 120.225 121.300 -0.016 0.000 3.040 473 W HA 0.851 4.448 4.660 -1.771 0.000 0.344 473 W C -3.162 173.361 176.519 0.006 0.000 1.201 473 W CA -2.350 54.990 57.345 -0.008 0.000 1.119 473 W CB 0.401 29.850 29.460 -0.018 0.000 1.478 473 W HN -0.275 nan 8.180 nan 0.000 0.586 474 P HA 0.466 nan 4.420 nan 0.000 0.268 474 P C -0.592 176.691 177.300 -0.029 0.000 1.541 474 P CA 0.414 63.524 63.100 0.017 0.000 1.093 474 P CB 0.442 32.197 31.700 0.091 0.000 1.551 475 A N 1.576 124.253 122.820 -0.238 0.000 2.467 475 A HA 0.640 3.901 4.320 -1.764 0.000 0.301 475 A C -0.544 176.888 177.584 -0.254 0.000 1.126 475 A CA -0.596 51.321 52.037 -0.201 0.000 0.632 475 A CB 0.297 19.145 19.000 -0.253 0.000 1.331 475 A HN 0.213 nan 8.150 nan 0.000 0.482 476 S N 0.289 115.895 115.700 -0.157 0.000 2.576 476 S HA 0.340 3.751 4.470 -1.764 0.000 0.272 476 S C 0.288 174.754 174.600 -0.223 0.000 1.352 476 S CA -0.223 57.897 58.200 -0.133 0.000 1.021 476 S CB 0.357 63.528 63.200 -0.047 0.000 0.887 476 S HN 0.744 nan 8.310 nan 0.000 0.542 477 Q N 0.461 120.169 119.800 -0.154 0.000 2.361 477 Q HA 0.138 3.419 4.340 -1.764 0.000 0.276 477 Q C -0.616 175.324 176.000 -0.101 0.000 1.022 477 Q CA 0.014 55.731 55.803 -0.145 0.000 0.898 477 Q CB 0.421 29.116 28.738 -0.071 0.000 1.246 477 Q HN 0.333 nan 8.270 nan 0.000 0.410 478 R N 2.124 122.568 120.500 -0.092 0.000 2.428 478 R HA 0.283 3.565 4.340 -1.764 0.000 0.294 478 R C -0.989 175.338 176.300 0.043 0.000 1.000 478 R CA -0.416 55.679 56.100 -0.007 0.000 0.960 478 R CB 0.942 31.241 30.300 -0.000 0.000 1.076 478 R HN 0.697 nan 8.270 nan 0.000 0.475 479 D N -0.063 120.364 120.400 0.046 0.000 2.467 479 D HA 0.606 4.187 4.640 -1.764 0.000 0.245 479 D C -0.984 175.317 176.300 0.001 0.000 1.038 479 D CA -0.866 53.116 54.000 -0.031 0.000 1.038 479 D CB 1.294 42.043 40.800 -0.085 0.000 1.278 479 D HN 0.191 nan 8.370 nan 0.000 0.564 480 V N -0.492 119.354 119.914 -0.113 0.000 2.969 480 V HA 0.582 3.643 4.120 -1.764 0.000 0.304 480 V C -2.173 173.938 176.094 0.028 0.000 1.192 480 V CA -0.831 61.494 62.300 0.042 0.000 0.962 480 V CB 1.927 33.829 31.823 0.132 0.000 1.045 480 V HN 0.640 nan 8.190 nan 0.000 0.428 481 L N 8.033 129.343 121.223 0.144 0.000 2.404 481 L HA 0.850 4.131 4.340 -1.764 0.000 0.272 481 L C -1.427 175.494 176.870 0.084 0.000 0.980 481 L CA -0.130 54.758 54.840 0.081 0.000 0.836 481 L CB 1.555 43.705 42.059 0.152 0.000 1.238 481 L HN 0.771 nan 8.230 nan 0.000 0.408 482 Y N 3.030 123.240 120.300 -0.149 0.000 2.544 482 Y HA 0.603 4.118 4.550 -1.725 0.000 0.342 482 Y C -1.519 174.167 175.900 -0.357 0.000 1.062 482 Y CA -1.527 56.434 58.100 -0.233 0.000 1.023 482 Y CB 1.120 39.480 38.460 -0.167 0.000 1.308 482 Y HN 0.582 nan 8.280 nan 0.000 0.457 483 L N 3.069 123.978 121.223 -0.523 0.000 2.331 483 L HA 0.532 3.813 4.340 -1.764 0.000 0.278 483 L C -0.184 176.473 176.870 -0.355 0.000 1.106 483 L CA -0.116 54.341 54.840 -0.638 0.000 0.824 483 L CB 1.093 42.511 42.059 -1.069 0.000 1.142 483 L HN 0.851 nan 8.230 nan 0.000 0.443 484 S N 4.321 119.947 115.700 -0.123 0.000 2.552 484 S HA 0.613 4.025 4.470 -1.764 0.000 0.314 484 S C -1.122 173.731 174.600 0.421 0.000 1.099 484 S CA -0.536 57.769 58.200 0.175 0.000 1.070 484 S CB 1.470 64.752 63.200 0.136 0.000 0.998 484 S HN 0.526 nan 8.310 nan 0.000 0.474 485 V N 6.615 126.774 119.914 0.407 0.000 2.841 485 V HA 0.695 3.757 4.120 -1.764 0.000 0.310 485 V C -1.151 175.002 176.094 0.097 0.000 1.090 485 V CA -0.852 61.622 62.300 0.289 0.000 0.930 485 V CB 1.946 33.916 31.823 0.246 0.000 1.014 485 V HN 0.918 nan 8.190 nan 0.000 0.425 486 I N 6.593 127.009 120.570 -0.255 0.000 2.406 486 I HA 0.703 3.814 4.170 -1.764 0.000 0.290 486 I C -0.644 175.434 176.117 -0.064 0.000 0.999 486 I CA -0.536 60.634 61.300 -0.217 0.000 1.124 486 I CB 0.855 38.496 38.000 -0.599 0.000 1.289 486 I HN 0.648 nan 8.210 nan 0.000 0.441 487 R N 5.910 126.424 120.500 0.024 0.000 2.725 487 R HA 0.394 3.676 4.340 -1.764 0.000 0.277 487 R C -1.299 174.746 176.300 -0.426 0.000 0.987 487 R CA -1.038 54.985 56.100 -0.128 0.000 0.901 487 R CB 2.447 32.702 30.300 -0.076 0.000 1.207 487 R HN 0.550 nan 8.270 nan 0.000 0.463 488 K N 2.630 122.525 120.400 -0.842 0.000 2.201 488 K HA 0.321 3.582 4.320 -1.764 0.000 0.278 488 K C -0.398 175.849 176.600 -0.589 0.000 1.027 488 K CA -0.511 55.030 56.287 -1.244 0.000 0.909 488 K CB 0.690 32.278 32.500 -1.521 0.000 1.062 488 K HN 0.325 nan 8.250 nan 0.000 0.465 489 I N 7.547 127.842 120.570 -0.459 0.000 2.330 489 I HA 0.252 3.364 4.170 -1.764 0.000 0.286 489 I C -1.986 173.999 176.117 -0.221 0.000 1.025 489 I CA -3.039 58.109 61.300 -0.253 0.000 1.197 489 I CB 0.566 38.471 38.000 -0.158 0.000 1.358 489 I HN 0.562 nan 8.210 nan 0.000 0.467 490 P HA 0.165 nan 4.420 nan 0.000 0.272 490 P C -0.541 176.702 177.300 -0.094 0.000 1.230 490 P CA -0.434 62.581 63.100 -0.141 0.000 0.788 490 P CB 1.163 32.796 31.700 -0.113 0.000 0.949 491 A N 2.652 125.431 122.820 -0.068 0.000 2.276 491 A HA 0.347 3.608 4.320 -1.764 0.000 0.300 491 A C 0.978 178.538 177.584 -0.040 0.000 1.235 491 A CA -0.558 51.452 52.037 -0.045 0.000 0.867 491 A CB -0.420 18.564 19.000 -0.027 0.000 1.137 491 A HN 0.574 nan 8.150 nan 0.000 0.527 492 L N 2.249 123.449 121.223 -0.038 0.000 2.607 492 L HA 0.124 3.406 4.340 -1.764 0.000 0.228 492 L C 1.130 177.984 176.870 -0.028 0.000 1.123 492 L CA 0.507 55.326 54.840 -0.034 0.000 0.890 492 L CB -0.059 41.978 42.059 -0.037 0.000 1.103 492 L HN 0.876 nan 8.230 nan 0.000 0.468 493 T N -4.599 109.940 114.554 -0.025 0.000 2.942 493 T HA 0.201 3.492 4.350 -1.764 0.000 0.289 493 T C 0.933 175.622 174.700 -0.018 0.000 1.044 493 T CA -0.637 61.450 62.100 -0.020 0.000 1.023 493 T CB 1.961 70.818 68.868 -0.019 0.000 1.123 493 T HN 0.272 nan 8.240 nan 0.000 0.512 494 E N 1.240 121.431 120.200 -0.016 0.000 2.152 494 E HA -0.131 3.160 4.350 -1.764 0.000 0.192 494 E C 1.231 177.822 176.600 -0.014 0.000 0.983 494 E CA 1.200 57.590 56.400 -0.016 0.000 0.818 494 E CB -0.255 29.436 29.700 -0.016 0.000 0.758 494 E HN 0.729 nan 8.360 nan 0.000 0.467 495 N N 0.129 118.822 118.700 -0.012 0.000 2.273 495 N HA 0.028 3.709 4.740 -1.764 0.000 0.192 495 N C -0.715 174.793 175.510 -0.003 0.000 1.132 495 N CA -0.239 52.806 53.050 -0.008 0.000 0.887 495 N CB 0.722 39.204 38.487 -0.008 0.000 1.048 495 N HN 0.052 nan 8.380 nan 0.000 0.490 496 D N 2.534 122.931 120.400 -0.005 0.000 2.351 496 D HA 0.109 3.690 4.640 -1.764 0.000 0.251 496 D C -2.170 174.133 176.300 0.004 0.000 1.137 496 D CA -0.992 53.008 54.000 -0.002 0.000 0.879 496 D CB 0.985 41.780 40.800 -0.009 0.000 1.181 496 D HN 0.167 nan 8.370 nan 0.000 0.448 497 P HA 0.085 nan 4.420 nan 0.000 0.274 497 P C -0.091 177.227 177.300 0.029 0.000 1.231 497 P CA -0.281 62.842 63.100 0.038 0.000 0.790 497 P CB 1.260 32.997 31.700 0.061 0.000 0.951 498 E N 0.213 120.437 120.200 0.040 0.000 2.392 498 E HA 0.208 3.499 4.350 -1.764 0.000 0.259 498 E C -0.201 176.413 176.600 0.023 0.000 1.108 498 E CA 0.112 56.510 56.400 -0.002 0.000 0.916 498 E CB 0.315 29.998 29.700 -0.028 0.000 0.989 498 E HN 0.378 nan 8.360 nan 0.000 0.432 499 T N 1.772 116.282 114.554 -0.072 0.000 2.792 499 T HA 0.262 3.553 4.350 -1.764 0.000 0.280 499 T C -1.010 173.601 174.700 -0.149 0.000 0.990 499 T CA -0.626 61.459 62.100 -0.024 0.000 0.960 499 T CB 0.354 69.205 68.868 -0.029 0.000 0.939 499 T HN 0.299 nan 8.240 nan 0.000 0.439 500 W N 3.042 124.351 121.300 0.015 0.000 2.417 500 W HA 0.727 4.322 4.660 -1.775 0.000 0.317 500 W C -0.061 176.481 176.519 0.038 0.000 1.121 500 W CA -0.731 56.624 57.345 0.017 0.000 1.208 500 W CB 0.841 30.329 29.460 0.047 0.000 1.253 500 W HN 0.473 nan 8.180 nan 0.000 0.533 501 I N 3.190 123.903 120.570 0.239 0.000 2.619 501 I HA 0.530 3.641 4.170 -1.764 0.000 0.292 501 I C -1.489 174.765 176.117 0.229 0.000 1.100 501 I CA -0.965 60.444 61.300 0.180 0.000 1.043 501 I CB 1.459 39.514 38.000 0.092 0.000 1.239 501 I HN 0.035 nan 8.210 nan 0.000 0.420 502 V N 6.849 126.923 119.914 0.267 0.000 2.384 502 V HA 0.366 3.428 4.120 -1.764 0.000 0.287 502 V C -0.479 175.798 176.094 0.305 0.000 1.020 502 V CA -0.466 62.048 62.300 0.357 0.000 0.850 502 V CB 1.230 33.426 31.823 0.621 0.000 0.987 502 V HN 0.776 nan 8.190 nan 0.000 0.436 503 C N 4.682 124.161 119.300 0.299 0.000 2.303 503 C HA 0.470 3.871 4.460 -1.764 0.000 0.326 503 C C 0.488 175.696 174.990 0.364 0.000 1.285 503 C CA -0.820 58.381 59.018 0.304 0.000 1.675 503 C CB -0.063 27.923 27.740 0.409 0.000 2.289 503 C HN 0.896 nan 8.230 nan 0.000 0.512 504 N N 2.592 121.472 118.700 0.299 0.000 2.479 504 N HA 0.686 4.367 4.740 -1.764 0.000 0.261 504 N C -1.044 174.604 175.510 0.231 0.000 0.979 504 N CA -0.347 52.825 53.050 0.202 0.000 0.930 504 N CB 1.036 39.511 38.487 -0.020 0.000 1.172 504 N HN 0.691 nan 8.380 nan 0.000 0.499 505 F N -0.954 119.094 119.950 0.163 0.000 2.601 505 F HA 0.590 4.047 4.527 -1.784 0.000 0.309 505 F C -0.336 175.544 175.800 0.133 0.000 1.089 505 F CA -1.148 56.925 58.000 0.121 0.000 0.940 505 F CB 0.975 40.047 39.000 0.120 0.000 1.273 505 F HN 0.061 nan 8.300 nan 0.000 0.450 506 S N 1.707 117.585 115.700 0.297 0.000 2.549 506 S HA 0.606 4.018 4.470 -1.764 0.000 0.279 506 S C -0.252 174.461 174.600 0.190 0.000 1.321 506 S CA -0.385 57.931 58.200 0.194 0.000 1.054 506 S CB 0.979 64.287 63.200 0.179 0.000 0.899 506 S HN 0.877 nan 8.310 nan 0.000 0.497 507 V N 0.538 120.498 119.914 0.076 0.000 3.078 507 V HA 0.669 3.731 4.120 -1.764 0.000 0.311 507 V C -0.887 175.298 176.094 0.153 0.000 1.138 507 V CA -1.222 61.136 62.300 0.096 0.000 1.007 507 V CB 1.932 33.636 31.823 -0.198 0.000 1.045 507 V HN 0.536 nan 8.190 nan 0.000 0.432 508 D N 1.160 121.699 120.400 0.231 0.000 2.348 508 D HA 0.592 4.174 4.640 -1.764 0.000 0.249 508 D C -0.623 175.836 176.300 0.266 0.000 1.110 508 D CA 0.269 54.395 54.000 0.209 0.000 0.967 508 D CB 0.754 41.656 40.800 0.170 0.000 1.139 508 D HN 0.857 nan 8.370 nan 0.000 0.466 509 H N 0.436 119.571 119.070 0.107 0.000 3.123 509 H HA 0.056 3.553 4.556 -1.765 0.000 0.346 509 H C -0.356 175.005 175.328 0.056 0.000 1.138 509 H CA -0.352 55.750 56.048 0.091 0.000 1.273 509 H CB 1.707 31.508 29.762 0.064 0.000 1.926 509 H HN 0.185 nan 8.280 nan 0.000 0.524 510 D N 1.770 122.142 120.400 -0.047 0.000 2.219 510 D HA -0.073 3.508 4.640 -1.764 0.000 0.205 510 D C 1.449 177.816 176.300 0.112 0.000 0.970 510 D CA 1.114 55.124 54.000 0.016 0.000 0.851 510 D CB 0.333 41.097 40.800 -0.060 0.000 0.943 510 D HN 0.336 nan 8.370 nan 0.000 0.488 511 S N -0.427 115.450 115.700 0.294 0.000 2.515 511 S HA 0.103 3.514 4.470 -1.764 0.000 0.231 511 S C 1.082 175.716 174.600 0.055 0.000 0.987 511 S CA 0.499 58.808 58.200 0.182 0.000 0.936 511 S CB 0.348 63.672 63.200 0.207 0.000 0.766 511 S HN 0.290 nan 8.310 nan 0.000 0.528 512 A N 2.388 125.254 122.820 0.078 0.000 3.317 512 A HA 0.478 3.739 4.320 -1.764 0.000 0.307 512 A C -2.637 174.972 177.584 0.041 0.000 1.003 512 A CA -1.342 50.672 52.037 -0.038 0.000 0.882 512 A CB 0.375 19.345 19.000 -0.050 0.000 1.136 512 A HN 0.152 nan 8.150 nan 0.000 0.488 513 P HA 0.249 nan 4.420 nan 0.000 0.274 513 P C 0.059 177.394 177.300 0.058 0.000 1.260 513 P CA -0.205 62.924 63.100 0.049 0.000 0.793 513 P CB 0.722 32.440 31.700 0.029 0.000 1.048 514 L N 1.294 122.559 121.223 0.070 0.000 2.483 514 L HA 0.078 3.360 4.340 -1.764 0.000 0.276 514 L C 1.134 178.039 176.870 0.058 0.000 1.213 514 L CA 0.265 55.152 54.840 0.078 0.000 0.843 514 L CB -0.458 41.644 42.059 0.072 0.000 1.107 514 L HN 0.590 nan 8.230 nan 0.000 0.487 515 N N -0.164 118.576 118.700 0.066 0.000 2.629 515 N HA 0.274 3.955 4.740 -1.764 0.000 0.279 515 N C -0.092 175.446 175.510 0.047 0.000 1.344 515 N CA -0.929 52.148 53.050 0.046 0.000 0.789 515 N CB 0.424 38.934 38.487 0.038 0.000 1.508 515 N HN 0.457 nan 8.380 nan 0.000 0.516 516 N N -0.370 118.351 118.700 0.034 0.000 2.353 516 N HA 0.041 3.722 4.740 -1.764 0.000 0.185 516 N C 0.641 176.169 175.510 0.030 0.000 1.098 516 N CA 0.366 53.435 53.050 0.031 0.000 0.872 516 N CB 0.007 38.507 38.487 0.022 0.000 0.970 516 N HN 0.518 nan 8.380 nan 0.000 0.467 517 R N -0.273 120.247 120.500 0.034 0.000 2.062 517 R HA 0.202 3.483 4.340 -1.764 0.000 0.226 517 R C 0.236 176.555 176.300 0.031 0.000 1.125 517 R CA 0.860 56.978 56.100 0.029 0.000 0.966 517 R CB -0.061 30.260 30.300 0.034 0.000 0.861 517 R HN 0.146 nan 8.270 nan 0.000 0.433 518 C N 0.500 119.832 119.300 0.053 0.000 2.470 518 C HA 0.514 3.916 4.460 -1.764 0.000 0.341 518 C C 0.228 175.254 174.990 0.060 0.000 1.190 518 C CA -1.070 57.978 59.018 0.051 0.000 1.904 518 C CB 2.037 29.825 27.740 0.081 0.000 2.354 518 C HN 0.084 nan 8.230 nan 0.000 0.509 519 V N 2.457 122.400 119.914 0.048 0.000 2.498 519 V HA 0.328 3.390 4.120 -1.764 0.000 0.279 519 V C 0.340 176.485 176.094 0.084 0.000 1.048 519 V CA -0.215 62.127 62.300 0.071 0.000 0.967 519 V CB 0.964 32.834 31.823 0.079 0.000 0.988 519 V HN 0.777 nan 8.190 nan 0.000 0.473 520 R N 4.363 124.922 120.500 0.098 0.000 2.242 520 R HA 0.528 3.809 4.340 -1.764 0.000 0.334 520 R C 0.109 176.469 176.300 0.101 0.000 1.071 520 R CA 0.264 56.428 56.100 0.107 0.000 0.922 520 R CB 0.228 30.599 30.300 0.119 0.000 1.023 520 R HN 0.876 nan 8.270 nan 0.000 0.458 521 A N 4.175 127.051 122.820 0.095 0.000 2.287 521 A HA 0.482 3.743 4.320 -1.764 0.000 0.273 521 A C -0.575 177.062 177.584 0.088 0.000 1.091 521 A CA -0.391 51.699 52.037 0.088 0.000 0.817 521 A CB 0.539 19.582 19.000 0.072 0.000 1.069 521 A HN 0.590 nan 8.150 nan 0.000 0.492 522 K N 0.972 121.420 120.400 0.080 0.000 2.397 522 K HA 0.550 3.811 4.320 -1.764 0.000 0.253 522 K C -0.918 175.727 176.600 0.075 0.000 0.932 522 K CA -0.134 56.206 56.287 0.088 0.000 0.795 522 K CB 1.702 34.257 32.500 0.090 0.000 1.159 522 K HN 0.754 nan 8.250 nan 0.000 0.424 523 I N -0.543 120.077 120.570 0.083 0.000 2.785 523 I HA 0.573 3.684 4.170 -1.764 0.000 0.302 523 I C -0.854 175.336 176.117 0.122 0.000 1.069 523 I CA -0.820 60.519 61.300 0.064 0.000 1.045 523 I CB 2.433 40.427 38.000 -0.011 0.000 1.236 523 I HN 0.302 nan 8.210 nan 0.000 0.429 524 N N 4.391 123.159 118.700 0.113 0.000 2.549 524 N HA 0.554 4.235 4.740 -1.764 0.000 0.281 524 N C -2.030 173.560 175.510 0.134 0.000 1.084 524 N CA -0.331 52.829 53.050 0.182 0.000 0.862 524 N CB 1.823 40.402 38.487 0.153 0.000 1.333 524 N HN 0.594 nan 8.380 nan 0.000 0.523 525 V N 1.355 121.332 119.914 0.104 0.000 2.735 525 V HA 0.956 4.017 4.120 -1.764 0.000 0.310 525 V C -0.468 175.539 176.094 -0.145 0.000 1.061 525 V CA -0.833 61.428 62.300 -0.066 0.000 0.913 525 V CB 1.564 33.360 31.823 -0.046 0.000 1.005 525 V HN 0.809 nan 8.190 nan 0.000 0.428 526 A N 4.923 127.506 122.820 -0.395 0.000 2.422 526 A HA 0.871 4.132 4.320 -1.764 0.000 0.302 526 A C -0.912 176.501 177.584 -0.285 0.000 1.041 526 A CA -0.560 51.250 52.037 -0.379 0.000 0.708 526 A CB 1.837 20.324 19.000 -0.855 0.000 1.257 526 A HN 0.830 nan 8.150 nan 0.000 0.414 527 M N 3.250 122.797 119.600 -0.089 0.000 2.149 527 M HA 0.578 3.999 4.480 -1.764 0.000 0.342 527 M C -1.709 174.599 176.300 0.013 0.000 1.068 527 M CA -0.483 54.772 55.300 -0.076 0.000 0.991 527 M CB 0.498 32.911 32.600 -0.311 0.000 1.596 527 M HN 0.614 nan 8.290 nan 0.000 0.439 528 I N 4.512 125.095 120.570 0.022 0.000 2.418 528 I HA 0.407 3.518 4.170 -1.764 0.000 0.287 528 I C -1.100 175.068 176.117 0.085 0.000 1.008 528 I CA -0.646 60.689 61.300 0.060 0.000 1.104 528 I CB 1.534 39.551 38.000 0.028 0.000 1.264 528 I HN 0.640 nan 8.210 nan 0.000 0.438 529 C N 4.839 124.220 119.300 0.136 0.000 2.498 529 C HA 0.567 3.968 4.460 -1.764 0.000 0.316 529 C C -0.314 174.773 174.990 0.162 0.000 1.209 529 C CA -0.660 58.442 59.018 0.140 0.000 1.518 529 C CB 1.609 29.447 27.740 0.164 0.000 2.147 529 C HN 0.686 nan 8.230 nan 0.000 0.483 530 Q N 0.952 120.823 119.800 0.119 0.000 2.356 530 Q HA 0.505 3.786 4.340 -1.764 0.000 0.270 530 Q C -0.912 175.154 176.000 0.110 0.000 1.058 530 Q CA -0.301 55.575 55.803 0.121 0.000 0.802 530 Q CB 2.282 31.066 28.738 0.077 0.000 1.303 530 Q HN 0.686 nan 8.270 nan 0.000 0.444 531 T N 2.875 117.512 114.554 0.138 0.000 2.771 531 T HA 0.408 3.699 4.350 -1.764 0.000 0.291 531 T C -0.152 174.611 174.700 0.104 0.000 0.954 531 T CA -0.474 61.701 62.100 0.126 0.000 1.045 531 T CB 0.262 69.243 68.868 0.189 0.000 0.917 531 T HN 0.278 nan 8.240 nan 0.000 0.484 532 L N 3.722 124.990 121.223 0.076 0.000 2.289 532 L HA 0.613 3.894 4.340 -1.764 0.000 0.285 532 L C -0.322 176.593 176.870 0.074 0.000 1.049 532 L CA -1.014 53.863 54.840 0.062 0.000 0.804 532 L CB 1.210 43.292 42.059 0.039 0.000 1.195 532 L HN 0.326 nan 8.230 nan 0.000 0.428 533 V N 1.434 121.390 119.914 0.070 0.000 2.628 533 V HA 0.490 3.551 4.120 -1.764 0.000 0.306 533 V C -0.102 176.016 176.094 0.041 0.000 1.045 533 V CA -0.576 61.769 62.300 0.075 0.000 0.905 533 V CB 1.909 33.777 31.823 0.074 0.000 0.997 533 V HN 0.854 nan 8.190 nan 0.000 0.436 534 S N 4.166 119.889 115.700 0.039 0.000 2.733 534 S HA 0.518 3.930 4.470 -1.764 0.000 0.307 534 S C -2.845 171.767 174.600 0.020 0.000 1.127 534 S CA -1.527 56.687 58.200 0.023 0.000 1.097 534 S CB 1.192 64.403 63.200 0.019 0.000 1.003 534 S HN 0.569 nan 8.310 nan 0.000 0.477 535 P HA 0.106 nan 4.420 nan 0.000 0.263 535 P C -2.058 175.247 177.300 0.008 0.000 1.168 535 P CA -0.325 62.778 63.100 0.004 0.000 0.759 535 P CB -0.309 31.389 31.700 -0.005 0.000 0.782 536 P HA 0.251 nan 4.420 nan 0.000 0.346 536 P C -0.266 177.037 177.300 0.006 0.000 1.325 536 P CA -0.008 63.099 63.100 0.010 0.000 0.803 536 P CB 0.056 31.764 31.700 0.014 0.000 1.856 537 E N -0.933 119.271 120.200 0.005 0.000 2.331 537 E HA 0.478 3.769 4.350 -1.764 0.000 0.272 537 E C 0.884 177.486 176.600 0.003 0.000 1.036 537 E CA -0.151 56.251 56.400 0.003 0.000 0.864 537 E CB -0.886 28.816 29.700 0.003 0.000 1.035 537 E HN 0.816 nan 8.360 nan 0.000 0.408 538 G N 1.800 110.601 108.800 0.002 0.000 2.582 538 G HA2 -0.305 2.596 3.960 -1.764 0.000 0.288 538 G HA3 -0.305 2.596 3.960 -1.764 0.000 0.288 538 G C 0.526 175.427 174.900 0.001 0.000 1.247 538 G CA 0.279 45.380 45.100 0.001 0.000 0.972 538 G HN 0.856 nan 8.290 nan 0.000 0.557 539 N N 1.794 120.495 118.700 0.002 0.000 2.327 539 N HA 0.125 3.806 4.740 -1.764 0.000 0.231 539 N C 0.588 176.100 175.510 0.004 0.000 1.130 539 N CA 0.283 53.334 53.050 0.002 0.000 0.845 539 N CB 0.423 38.910 38.487 0.001 0.000 1.073 539 N HN 0.578 nan 8.380 nan 0.000 0.496 540 Q N 0.615 120.418 119.800 0.005 0.000 2.352 540 Q HA 0.115 3.397 4.340 -1.764 0.000 0.260 540 Q C 0.178 176.185 176.000 0.012 0.000 0.976 540 Q CA 0.292 56.100 55.803 0.009 0.000 0.881 540 Q CB 1.395 30.139 28.738 0.009 0.000 1.235 540 Q HN 0.245 nan 8.270 nan 0.000 0.419 541 E N 1.293 121.503 120.200 0.018 0.000 2.371 541 E HA 0.128 3.420 4.350 -1.764 0.000 0.257 541 E C 0.027 176.651 176.600 0.040 0.000 1.134 541 E CA -0.548 55.868 56.400 0.026 0.000 0.919 541 E CB 0.712 30.432 29.700 0.032 0.000 1.025 541 E HN 0.388 nan 8.360 nan 0.000 0.438 542 I N 2.076 122.681 120.570 0.059 0.000 2.710 542 I HA -0.078 3.033 4.170 -1.764 0.000 0.286 542 I C 0.889 177.068 176.117 0.105 0.000 1.181 542 I CA 0.804 62.160 61.300 0.093 0.000 1.430 542 I CB -0.069 38.022 38.000 0.151 0.000 1.367 542 I HN 0.465 nan 8.210 nan 0.000 0.577 543 S N 6.651 122.396 115.700 0.075 0.000 2.715 543 S HA 0.507 3.918 4.470 -1.764 0.000 0.307 543 S C 0.742 175.361 174.600 0.032 0.000 1.119 543 S CA -0.902 57.325 58.200 0.045 0.000 0.937 543 S CB 1.963 65.175 63.200 0.020 0.000 1.150 543 S HN 0.559 nan 8.310 nan 0.000 0.521 544 R N 0.107 120.601 120.500 -0.009 0.000 2.328 544 R HA 0.017 3.298 4.340 -1.764 0.000 0.207 544 R C 0.517 176.802 176.300 -0.025 0.000 1.056 544 R CA 0.856 56.933 56.100 -0.038 0.000 1.016 544 R CB -0.313 29.944 30.300 -0.072 0.000 0.872 544 R HN 0.626 nan 8.270 nan 0.000 0.471 545 D N 0.214 120.609 120.400 -0.009 0.000 2.317 545 D HA -0.030 3.552 4.640 -1.764 0.000 0.211 545 D C 0.784 177.088 176.300 0.006 0.000 0.966 545 D CA 0.705 54.700 54.000 -0.007 0.000 0.876 545 D CB 0.200 40.997 40.800 -0.005 0.000 0.927 545 D HN 0.193 nan 8.370 nan 0.000 0.519 546 N N 0.482 119.196 118.700 0.024 0.000 2.236 546 N HA 0.089 3.770 4.740 -1.764 0.000 0.196 546 N C 0.711 176.252 175.510 0.052 0.000 1.114 546 N CA 0.034 53.107 53.050 0.039 0.000 0.859 546 N CB 1.377 39.897 38.487 0.055 0.000 0.982 546 N HN 0.383 nan 8.380 nan 0.000 0.493 547 I N -1.779 118.816 120.570 0.042 0.000 2.562 547 I HA 0.613 3.725 4.170 -1.764 0.000 0.301 547 I C -1.020 175.101 176.117 0.007 0.000 1.003 547 I CA -1.166 60.163 61.300 0.047 0.000 1.127 547 I CB 2.032 40.067 38.000 0.059 0.000 1.304 547 I HN -0.318 nan 8.210 nan 0.000 0.446 548 L N 6.120 127.352 121.223 0.014 0.000 2.464 548 L HA 0.557 3.838 4.340 -1.764 0.000 0.266 548 L C -1.359 175.509 176.870 -0.003 0.000 0.965 548 L CA -0.219 54.615 54.840 -0.009 0.000 0.833 548 L CB 1.683 43.741 42.059 -0.001 0.000 1.296 548 L HN 0.968 nan 8.230 nan 0.000 0.405 549 C N 4.957 124.237 119.300 -0.033 0.000 2.281 549 C HA 0.560 3.962 4.460 -1.764 0.000 0.325 549 C C -0.068 174.910 174.990 -0.020 0.000 1.282 549 C CA -0.650 58.357 59.018 -0.018 0.000 1.640 549 C CB -0.047 27.666 27.740 -0.044 0.000 2.288 549 C HN 0.862 nan 8.230 nan 0.000 0.507 550 K N 6.019 126.429 120.400 0.017 0.000 2.234 550 K HA 0.594 3.855 4.320 -1.764 0.000 0.277 550 K C -0.788 175.837 176.600 0.041 0.000 1.038 550 K CA 0.039 56.343 56.287 0.027 0.000 0.888 550 K CB 0.939 33.459 32.500 0.034 0.000 1.091 550 K HN 0.663 nan 8.250 nan 0.000 0.467 551 I N 2.173 122.773 120.570 0.050 0.000 2.433 551 I HA 0.210 3.321 4.170 -1.764 0.000 0.292 551 I C -0.226 175.942 176.117 0.085 0.000 1.001 551 I CA -0.634 60.705 61.300 0.065 0.000 1.119 551 I CB 2.229 40.263 38.000 0.057 0.000 1.289 551 I HN 0.444 nan 8.210 nan 0.000 0.438 552 T N 5.340 119.937 114.554 0.072 0.000 2.792 552 T HA 0.370 3.661 4.350 -1.764 0.000 0.280 552 T C -1.260 173.498 174.700 0.096 0.000 0.990 552 T CA -0.358 61.783 62.100 0.069 0.000 0.960 552 T CB 0.766 69.645 68.868 0.018 0.000 0.939 552 T HN 0.350 nan 8.240 nan 0.000 0.439 553 Y N 4.643 124.934 120.300 -0.015 0.000 2.331 553 Y HA 0.587 5.159 4.550 0.036 0.000 0.334 553 Y C -0.716 175.182 175.900 -0.004 0.000 0.960 553 Y CA -1.028 57.059 58.100 -0.023 0.000 1.130 553 Y CB 0.946 39.416 38.460 0.015 0.000 1.164 553 Y HN 0.481 nan 8.280 nan 0.000 0.458 554 V N 2.908 122.514 119.914 -0.513 0.000 2.495 554 V HA 1.009 4.070 4.120 -1.764 0.000 0.298 554 V C -0.718 175.085 176.094 -0.486 0.000 1.031 554 V CA -0.641 61.461 62.300 -0.330 0.000 0.871 554 V CB 1.109 32.875 31.823 -0.096 0.000 0.988 554 V HN 1.052 nan 8.190 nan 0.000 0.432 555 A N 4.045 126.686 122.820 -0.299 0.000 2.343 555 A HA 0.794 4.055 4.320 -1.764 0.000 0.308 555 A C -0.561 176.985 177.584 -0.063 0.000 1.092 555 A CA -0.715 51.203 52.037 -0.197 0.000 0.751 555 A CB 0.950 19.840 19.000 -0.183 0.000 1.203 555 A HN 0.861 nan 8.150 nan 0.000 0.452 556 N N 1.919 120.618 118.700 -0.002 0.000 2.483 556 N HA 0.456 4.138 4.740 -1.764 0.000 0.267 556 N C -1.401 174.127 175.510 0.031 0.000 0.998 556 N CA -0.197 52.862 53.050 0.015 0.000 0.918 556 N CB 2.183 40.688 38.487 0.030 0.000 1.215 556 N HN 0.297 nan 8.380 nan 0.000 0.500 557 V N 2.358 122.291 119.914 0.031 0.000 2.487 557 V HA 0.294 3.355 4.120 -1.764 0.000 0.298 557 V C -0.057 176.053 176.094 0.026 0.000 1.028 557 V CA -0.918 61.409 62.300 0.045 0.000 0.860 557 V CB 2.005 33.878 31.823 0.083 0.000 0.991 557 V HN 0.547 nan 8.190 nan 0.000 0.427 558 N N 7.142 125.862 118.700 0.033 0.000 2.485 558 N HA 0.352 4.033 4.740 -1.764 0.000 0.243 558 N C -1.613 173.928 175.510 0.052 0.000 0.987 558 N CA -2.024 51.043 53.050 0.028 0.000 0.940 558 N CB 2.217 40.725 38.487 0.036 0.000 1.122 558 N HN 0.331 nan 8.380 nan 0.000 0.509 559 P HA 0.112 nan 4.420 nan 0.000 0.242 559 P C 0.572 177.964 177.300 0.152 0.000 1.197 559 P CA 0.432 63.610 63.100 0.129 0.000 0.765 559 P CB -0.001 31.794 31.700 0.158 0.000 0.936 560 G N -0.426 108.438 108.800 0.107 0.000 2.855 560 G HA2 0.128 3.029 3.960 -1.764 0.000 0.352 560 G HA3 0.128 3.029 3.960 -1.764 0.000 0.352 560 G C 0.297 175.289 174.900 0.152 0.000 1.415 560 G CA -0.086 45.084 45.100 0.117 0.000 0.871 560 G HN 0.595 nan 8.290 nan 0.000 0.543 561 G N -0.947 107.948 108.800 0.158 0.000 2.564 561 G HA2 0.114 3.015 3.960 -1.764 0.000 0.273 561 G HA3 0.114 3.015 3.960 -1.764 0.000 0.273 561 G C 0.092 175.155 174.900 0.273 0.000 1.242 561 G CA 1.290 46.514 45.100 0.208 0.000 0.951 561 G HN 2.415 nan 8.290 nan 0.000 0.564 562 W N 0.306 121.674 121.300 0.113 0.000 3.138 562 W HA 0.718 4.323 4.660 -1.757 0.000 0.331 562 W C -0.189 176.407 176.519 0.129 0.000 1.166 562 W CA 0.278 57.675 57.345 0.087 0.000 1.212 562 W CB 1.498 30.994 29.460 0.061 0.000 1.399 562 W HN 1.524 nan 8.180 nan 0.000 0.514 563 A N 5.182 127.636 122.820 -0.610 0.000 2.609 563 A HA 0.793 4.054 4.320 -1.764 0.000 0.291 563 A C -2.978 173.826 177.584 -1.300 0.000 1.096 563 A CA -1.399 50.274 52.037 -0.608 0.000 0.684 563 A CB 1.315 20.189 19.000 -0.211 0.000 1.282 563 A HN 0.312 nan 8.150 nan 0.000 0.412 564 P HA 0.347 nan 4.420 nan 0.000 0.271 564 P C 0.917 177.918 177.300 -0.499 0.000 1.216 564 P CA 0.571 63.304 63.100 -0.610 0.000 0.771 564 P CB 1.065 32.658 31.700 -0.178 0.000 0.864 565 A N 3.374 125.954 122.820 -0.400 0.000 1.883 565 A HA -0.217 3.044 4.320 -1.764 0.000 0.217 565 A C 2.172 179.612 177.584 -0.241 0.000 1.186 565 A CA 2.493 54.347 52.037 -0.305 0.000 0.624 565 A CB -1.760 17.116 19.000 -0.206 0.000 0.822 565 A HN 0.620 nan 8.150 nan 0.000 0.444 566 S N -0.650 114.946 115.700 -0.174 0.000 2.419 566 S HA -0.093 3.318 4.470 -1.764 0.000 0.233 566 S C 1.675 176.187 174.600 -0.146 0.000 1.016 566 S CA 1.380 59.504 58.200 -0.127 0.000 0.974 566 S CB -0.703 62.452 63.200 -0.075 0.000 0.786 566 S HN 0.242 nan 8.310 nan 0.000 0.492 567 V N 1.694 121.490 119.914 -0.197 0.000 2.407 567 V HA 0.018 3.080 4.120 -1.764 0.000 0.245 567 V C 2.455 178.347 176.094 -0.337 0.000 1.041 567 V CA 1.330 63.504 62.300 -0.211 0.000 1.040 567 V CB -0.667 31.036 31.823 -0.199 0.000 0.671 567 V HN 0.449 nan 8.190 nan 0.000 0.455 568 L N -0.559 120.375 121.223 -0.481 0.000 2.056 568 L HA -0.148 3.133 4.340 -1.764 0.000 0.207 568 L C 2.737 179.434 176.870 -0.288 0.000 1.078 568 L CA 1.602 56.110 54.840 -0.554 0.000 0.749 568 L CB -0.539 41.173 42.059 -0.578 0.000 0.901 568 L HN 0.218 nan 8.230 nan 0.000 0.433 569 R N -0.183 120.191 120.500 -0.210 0.000 2.092 569 R HA -0.101 3.181 4.340 -1.764 0.000 0.231 569 R C 2.409 178.668 176.300 -0.069 0.000 1.119 569 R CA 1.224 57.256 56.100 -0.115 0.000 0.970 569 R CB -0.414 29.824 30.300 -0.102 0.000 0.864 569 R HN 0.343 nan 8.270 nan 0.000 0.440 570 A N 0.736 123.507 122.820 -0.081 0.000 1.930 570 A HA -0.103 3.158 4.320 -1.764 0.000 0.217 570 A C 2.275 179.850 177.584 -0.015 0.000 1.175 570 A CA 1.423 53.438 52.037 -0.036 0.000 0.627 570 A CB -0.582 18.399 19.000 -0.032 0.000 0.815 570 A HN 0.257 nan 8.150 nan 0.000 0.443 571 V N -1.040 118.848 119.914 -0.043 0.000 2.548 571 V HA -0.033 3.028 4.120 -1.764 0.000 0.249 571 V C 2.444 178.550 176.094 0.020 0.000 1.055 571 V CA 2.012 64.311 62.300 -0.001 0.000 1.065 571 V CB -0.964 30.880 31.823 0.034 0.000 0.681 571 V HN 0.550 nan 8.190 nan 0.000 0.462 572 A N 0.482 123.330 122.820 0.048 0.000 1.873 572 A HA -0.270 2.991 4.320 -1.764 0.000 0.218 572 A C 2.318 180.054 177.584 0.252 0.000 1.193 572 A CA 2.459 54.636 52.037 0.232 0.000 0.629 572 A CB -0.762 18.367 19.000 0.215 0.000 0.826 572 A HN 0.624 nan 8.150 nan 0.000 0.447 573 K N -1.186 119.292 120.400 0.130 0.000 2.209 573 K HA -0.126 3.135 4.320 -1.764 0.000 0.204 573 K C 2.373 179.028 176.600 0.092 0.000 1.048 573 K CA 1.370 57.719 56.287 0.104 0.000 0.940 573 K CB -0.108 32.421 32.500 0.049 0.000 0.729 573 K HN 0.501 nan 8.250 nan 0.000 0.451 574 R N 0.786 121.328 120.500 0.071 0.000 2.055 574 R HA -0.076 3.206 4.340 -1.764 0.000 0.226 574 R C 1.753 178.092 176.300 0.065 0.000 1.135 574 R CA 1.127 57.261 56.100 0.057 0.000 0.959 574 R CB 0.211 30.537 30.300 0.042 0.000 0.854 574 R HN 0.037 nan 8.270 nan 0.000 0.431 575 E N -0.246 119.975 120.200 0.035 0.000 2.112 575 E HA -0.138 3.153 4.350 -1.764 0.000 0.190 575 E C 1.909 178.521 176.600 0.018 0.000 0.979 575 E CA 0.994 57.383 56.400 -0.019 0.000 0.814 575 E CB -0.251 29.362 29.700 -0.145 0.000 0.762 575 E HN 0.393 nan 8.360 nan 0.000 0.460 576 Y N 0.675 121.072 120.300 0.162 0.000 2.114 576 Y HA -0.108 3.402 4.550 -1.734 0.000 0.284 576 Y C -0.463 175.544 175.900 0.178 0.000 1.143 576 Y CA 1.416 59.660 58.100 0.241 0.000 1.135 576 Y CB -1.729 36.864 38.460 0.221 0.000 0.980 576 Y HN 0.151 nan 8.280 nan 0.000 0.499 577 P HA -0.184 nan 4.420 nan 0.000 0.216 577 P C 1.395 178.727 177.300 0.053 0.000 1.153 577 P CA 1.943 65.091 63.100 0.080 0.000 0.848 577 P CB -0.058 31.671 31.700 0.049 0.000 0.787 578 K N -0.619 119.839 120.400 0.096 0.000 2.032 578 K HA -0.203 3.058 4.320 -1.764 0.000 0.209 578 K C 2.090 178.774 176.600 0.139 0.000 1.048 578 K CA 1.583 57.927 56.287 0.096 0.000 0.927 578 K CB -0.752 31.808 32.500 0.099 0.000 0.712 578 K HN 0.004 nan 8.250 nan 0.000 0.441 579 F N 1.678 121.672 119.950 0.072 0.000 2.095 579 F HA -0.188 3.250 4.527 -1.815 0.000 0.298 579 F C 1.672 177.542 175.800 0.115 0.000 1.104 579 F CA 1.382 59.457 58.000 0.125 0.000 1.232 579 F CB -0.545 38.516 39.000 0.101 0.000 0.987 579 F HN -0.007 nan 8.300 nan 0.000 0.475 580 L N 0.400 121.173 121.223 -0.751 0.000 2.046 580 L HA -0.226 3.056 4.340 -1.764 0.000 0.208 580 L C 2.748 179.442 176.870 -0.295 0.000 1.077 580 L CA 2.016 56.378 54.840 -0.797 0.000 0.747 580 L CB -0.718 41.085 42.059 -0.428 0.000 0.896 580 L HN 0.222 nan 8.230 nan 0.000 0.432 581 K N 0.128 120.447 120.400 -0.135 0.000 2.001 581 K HA -0.223 3.038 4.320 -1.764 0.000 0.208 581 K C 2.351 178.941 176.600 -0.016 0.000 1.048 581 K CA 1.328 57.597 56.287 -0.030 0.000 0.932 581 K CB -0.031 32.463 32.500 -0.011 0.000 0.715 581 K HN 0.058 nan 8.250 nan 0.000 0.437 582 R N -0.299 120.219 120.500 0.030 0.000 2.073 582 R HA -0.167 3.115 4.340 -1.764 0.000 0.234 582 R C 2.256 178.611 176.300 0.093 0.000 1.134 582 R CA 1.775 57.933 56.100 0.097 0.000 0.952 582 R CB -0.474 29.941 30.300 0.191 0.000 0.850 582 R HN 0.267 nan 8.270 nan 0.000 0.433 583 F N 1.562 121.453 119.950 -0.099 0.000 2.095 583 F HA -0.220 3.268 4.527 -1.731 0.000 0.298 583 F C 2.324 177.976 175.800 -0.247 0.000 1.104 583 F CA 2.285 60.117 58.000 -0.280 0.000 1.232 583 F CB -0.762 37.851 39.000 -0.644 0.000 0.987 583 F HN 0.173 nan 8.300 nan 0.000 0.475 584 T N -2.741 111.584 114.554 -0.381 0.000 2.821 584 T HA -0.128 3.163 4.350 -1.764 0.000 0.267 584 T C 2.108 176.582 174.700 -0.376 0.000 1.046 584 T CA 1.454 63.279 62.100 -0.458 0.000 1.139 584 T CB -0.882 67.803 68.868 -0.304 0.000 0.871 584 T HN 0.262 nan 8.240 nan 0.000 0.454 585 S N 0.558 116.128 115.700 -0.217 0.000 2.406 585 S HA 0.031 3.443 4.470 -1.764 0.000 0.228 585 S C 1.541 176.032 174.600 -0.181 0.000 1.020 585 S CA 0.687 58.791 58.200 -0.160 0.000 0.965 585 S CB -0.601 62.560 63.200 -0.066 0.000 0.798 585 S HN 0.647 nan 8.310 nan 0.000 0.488 586 Y N 2.784 122.898 120.300 -0.309 0.000 2.145 586 Y HA -0.193 3.298 4.550 -1.765 0.000 0.286 586 Y C 2.172 177.768 175.900 -0.506 0.000 1.145 586 Y CA 1.267 59.180 58.100 -0.311 0.000 1.148 586 Y CB -0.664 37.661 38.460 -0.225 0.000 0.981 586 Y HN 0.026 nan 8.280 nan 0.000 0.507 587 V N 0.810 120.276 119.914 -0.747 0.000 2.287 587 V HA -0.376 2.686 4.120 -1.764 0.000 0.248 587 V C 2.324 178.024 176.094 -0.657 0.000 1.053 587 V CA 2.361 64.093 62.300 -0.947 0.000 1.027 587 V CB -0.918 30.406 31.823 -0.832 0.000 0.646 587 V HN 0.464 nan 8.190 nan 0.000 0.447 588 Q N -0.384 119.135 119.800 -0.467 0.000 2.112 588 Q HA -0.275 3.006 4.340 -1.764 0.000 0.206 588 Q C 2.347 178.161 176.000 -0.310 0.000 0.987 588 Q CA 2.118 57.723 55.803 -0.329 0.000 0.858 588 Q CB -0.178 28.411 28.738 -0.249 0.000 0.905 588 Q HN 0.715 nan 8.270 nan 0.000 0.420 589 E N -0.018 119.981 120.200 -0.335 0.000 2.107 589 E HA -0.120 3.171 4.350 -1.764 0.000 0.191 589 E C 1.933 178.332 176.600 -0.335 0.000 0.982 589 E CA 0.553 56.783 56.400 -0.283 0.000 0.809 589 E CB 0.196 29.757 29.700 -0.233 0.000 0.756 589 E HN 0.091 nan 8.360 nan 0.000 0.459 590 K N 0.134 120.209 120.400 -0.542 0.000 2.217 590 K HA -0.059 3.202 4.320 -1.764 0.000 0.202 590 K C 2.194 178.618 176.600 -0.293 0.000 1.051 590 K CA 1.469 57.466 56.287 -0.484 0.000 0.952 590 K CB -0.208 31.802 32.500 -0.816 0.000 0.736 590 K HN 0.280 nan 8.250 nan 0.000 0.453 591 T N -1.571 112.792 114.554 -0.318 0.000 3.051 591 T HA 0.253 3.545 4.350 -1.764 0.000 0.255 591 T C 0.985 175.591 174.700 -0.157 0.000 1.085 591 T CA 0.069 62.051 62.100 -0.197 0.000 1.109 591 T CB -0.029 68.711 68.868 -0.214 0.000 0.921 591 T HN 0.082 nan 8.240 nan 0.000 0.488 592 A N 1.182 123.902 122.820 -0.166 0.000 2.591 592 A HA 0.440 3.702 4.320 -1.764 0.000 0.244 592 A C 1.828 179.356 177.584 -0.093 0.000 1.031 592 A CA 0.525 52.487 52.037 -0.124 0.000 0.767 592 A CB -1.297 17.631 19.000 -0.120 0.000 0.942 592 A HN 1.559 nan 8.150 nan 0.000 0.514 593 G N 2.017 110.771 108.800 -0.076 0.000 2.212 593 G HA2 -0.266 2.635 3.960 -1.764 0.000 0.266 593 G HA3 -0.266 2.635 3.960 -1.764 0.000 0.266 593 G C 0.369 175.238 174.900 -0.052 0.000 0.978 593 G CA 0.974 46.041 45.100 -0.056 0.000 0.632 593 G HN 0.886 nan 8.290 nan 0.000 0.537 594 K N 0.917 121.278 120.400 -0.065 0.000 2.087 594 K HA 0.493 3.754 4.320 -1.764 0.000 0.255 594 K C -2.390 174.172 176.600 -0.064 0.000 0.988 594 K CA -1.896 54.356 56.287 -0.057 0.000 0.915 594 K CB 0.857 33.320 32.500 -0.061 0.000 1.043 594 K HN -0.016 nan 8.250 nan 0.000 0.457 595 P HA 0.031 nan 4.420 nan 0.000 0.266 595 P C -0.581 176.661 177.300 -0.098 0.000 1.195 595 P CA 0.194 63.267 63.100 -0.045 0.000 0.768 595 P CB 0.348 32.036 31.700 -0.020 0.000 0.838 596 I N 2.731 123.218 120.570 -0.137 0.000 2.474 596 I HA 0.117 3.228 4.170 -1.764 0.000 0.287 596 I C 0.456 176.362 176.117 -0.353 0.000 1.048 596 I CA -0.563 60.529 61.300 -0.346 0.000 1.383 596 I CB 0.621 38.247 38.000 -0.624 0.000 1.412 596 I HN 0.189 nan 8.210 nan 0.000 0.531 597 L N 8.165 129.164 121.223 -0.373 0.000 2.270 597 L HA 0.438 3.719 4.340 -1.764 0.000 0.286 597 L C -0.604 176.099 176.870 -0.278 0.000 1.059 597 L CA 0.217 54.896 54.840 -0.268 0.000 0.839 597 L CB -0.309 41.542 42.059 -0.346 0.000 1.221 597 L HN 0.242 nan 8.230 nan 0.000 0.431 598 F N 0.000 119.991 119.950 0.069 0.000 2.286 598 F HA 0.000 3.468 4.527 -1.764 0.000 0.279 598 F CA 0.000 58.086 58.000 0.143 0.000 1.383 598 F CB 0.000 39.070 39.000 0.116 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574