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 3c5l_1_A DATA FIRST_RESID 373 DATA SEQUENCE HLSDMLQQLH SVNASKPSER GLVRQEEAED PACIPIFWVS KWVDYSDKYG DATA SEQUENCE LGYQLCDNSV GVLFNDSTRL ILYNDGDSLQ YIERDGTESY LTVSSHPNSL DATA SEQUENCE MKKITLLKYF RNYMSEHLLK AGANITPREG XXXXRLPYLR TWFRTRSAII DATA SEQUENCE LHLSNGSVQI NFFQDHTKLI LCPLMAAVTY IDEKRDFRTY RLSLLEEYGC DATA SEQUENCE CKELASRLRY ARTMVDKLLS S 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 373 H HA 0.000 nan 4.556 nan 0.000 0.296 373 H C 0.000 175.349 175.328 0.035 0.000 0.993 373 H CA 0.000 56.076 56.048 0.047 0.000 1.023 373 H CB 0.000 29.795 29.762 0.055 0.000 1.292 374 L N 0.336 121.615 121.223 0.093 0.000 2.141 374 L HA -0.095 4.245 4.340 0.000 0.000 0.209 374 L C 2.416 179.293 176.870 0.011 0.000 1.094 374 L CA 1.427 56.276 54.840 0.015 0.000 0.763 374 L CB 0.010 42.035 42.059 -0.056 0.000 0.908 374 L HN 0.098 nan 8.230 nan 0.000 0.437 375 S N -0.520 115.193 115.700 0.021 0.000 2.371 375 S HA -0.178 4.292 4.470 0.000 0.000 0.224 375 S C 1.551 176.171 174.600 0.032 0.000 1.029 375 S CA 1.252 59.460 58.200 0.014 0.000 0.978 375 S CB -0.077 63.128 63.200 0.008 0.000 0.833 375 S HN 0.395 nan 8.310 nan 0.000 0.466 376 D N 0.964 121.402 120.400 0.062 0.000 2.178 376 D HA -0.071 4.570 4.640 0.000 0.000 0.201 376 D C 1.785 178.118 176.300 0.055 0.000 0.980 376 D CA 0.860 54.900 54.000 0.067 0.000 0.842 376 D CB -0.287 40.573 40.800 0.100 0.000 0.948 376 D HN 0.460 nan 8.370 nan 0.000 0.472 377 M N -0.197 119.436 119.600 0.054 0.000 2.319 377 M HA -0.087 4.393 4.480 0.000 0.000 0.265 377 M C 1.748 178.066 176.300 0.030 0.000 1.068 377 M CA 0.777 56.101 55.300 0.039 0.000 1.118 377 M CB 0.180 32.799 32.600 0.033 0.000 1.395 377 M HN -0.004 nan 8.290 nan 0.000 0.435 378 L N 0.591 121.827 121.223 0.022 0.000 2.217 378 L HA -0.141 4.200 4.340 0.000 0.000 0.211 378 L C 2.112 179.012 176.870 0.050 0.000 1.107 378 L CA 1.702 56.555 54.840 0.020 0.000 0.783 378 L CB -0.506 41.550 42.059 -0.005 0.000 0.919 378 L HN 0.394 nan 8.230 nan 0.000 0.442 379 Q N -0.794 119.034 119.800 0.046 0.000 1.942 379 Q HA -0.269 4.071 4.340 0.000 0.000 0.203 379 Q C 2.121 178.169 176.000 0.081 0.000 0.987 379 Q CA 2.299 58.140 55.803 0.064 0.000 0.844 379 Q CB -0.359 28.408 28.738 0.047 0.000 0.911 379 Q HN 0.604 nan 8.270 nan 0.000 0.423 380 Q N 0.578 120.410 119.800 0.054 0.000 2.096 380 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 380 Q C 2.200 178.220 176.000 0.033 0.000 0.993 380 Q CA 1.489 57.316 55.803 0.039 0.000 0.862 380 Q CB -0.386 28.372 28.738 0.033 0.000 0.915 380 Q HN 0.348 nan 8.270 nan 0.000 0.416 381 L N -0.413 120.835 121.223 0.042 0.000 2.083 381 L HA -0.230 4.110 4.340 0.000 0.000 0.209 381 L C 2.541 179.434 176.870 0.039 0.000 1.083 381 L CA 1.409 56.268 54.840 0.032 0.000 0.752 381 L CB -0.444 41.636 42.059 0.035 0.000 0.899 381 L HN 0.341 nan 8.230 nan 0.000 0.433 382 H N -0.268 118.796 119.070 -0.011 0.000 2.299 382 H HA -0.124 4.432 4.556 0.000 0.000 0.302 382 H C 2.420 177.740 175.328 -0.014 0.000 1.078 382 H CA 1.811 57.850 56.048 -0.014 0.000 1.323 382 H CB -0.069 29.685 29.762 -0.013 0.000 1.381 382 H HN 0.101 nan 8.280 nan 0.000 0.498 383 S N -0.406 115.243 115.700 -0.085 0.000 2.381 383 S HA -0.243 4.227 4.470 0.000 0.000 0.230 383 S C 2.322 176.826 174.600 -0.159 0.000 1.052 383 S CA 1.541 59.663 58.200 -0.129 0.000 1.068 383 S CB -0.894 62.291 63.200 -0.024 0.000 0.918 383 S HN 0.406 nan 8.310 nan 0.000 0.448 384 V N 2.530 122.379 119.914 -0.108 0.000 2.453 384 V HA -0.107 4.013 4.120 0.000 0.000 0.247 384 V C 1.700 177.718 176.094 -0.127 0.000 1.048 384 V CA 1.694 63.936 62.300 -0.097 0.000 1.049 384 V CB -0.609 31.177 31.823 -0.063 0.000 0.672 384 V HN 0.385 nan 8.190 nan 0.000 0.457 385 N N 1.077 119.688 118.700 -0.149 0.000 2.270 385 N HA 0.003 4.744 4.740 0.000 0.000 0.181 385 N C 1.730 177.121 175.510 -0.197 0.000 1.016 385 N CA 1.506 54.472 53.050 -0.140 0.000 0.870 385 N CB -0.471 37.961 38.487 -0.091 0.000 0.979 385 N HN 0.591 nan 8.380 nan 0.000 0.431 386 A N 0.434 123.044 122.820 -0.350 0.000 2.168 386 A HA -0.022 4.298 4.320 0.000 0.000 0.215 386 A C 1.984 179.462 177.584 -0.178 0.000 1.152 386 A CA 1.194 53.026 52.037 -0.342 0.000 0.716 386 A CB -0.320 18.323 19.000 -0.595 0.000 0.794 386 A HN 0.363 nan 8.150 nan 0.000 0.465 387 S N -0.992 114.620 115.700 -0.148 0.000 2.556 387 S HA 0.150 4.620 4.470 0.000 0.000 0.216 387 S C 0.248 174.798 174.600 -0.084 0.000 0.970 387 S CA -0.038 58.102 58.200 -0.100 0.000 0.912 387 S CB -0.106 63.040 63.200 -0.090 0.000 0.790 387 S HN 0.334 nan 8.310 nan 0.000 0.504 388 K N 1.457 121.805 120.400 -0.087 0.000 3.689 388 K HA -0.098 4.222 4.320 0.000 0.000 0.276 388 K C -1.713 174.845 176.600 -0.070 0.000 0.932 388 K CA 0.803 57.048 56.287 -0.071 0.000 0.758 388 K CB -1.985 30.480 32.500 -0.057 0.000 1.500 388 K HN 0.409 nan 8.250 nan 0.000 0.448 389 P HA -0.262 nan 4.420 nan 0.000 0.217 389 P C 1.159 178.414 177.300 -0.074 0.000 1.158 389 P CA 2.205 65.257 63.100 -0.081 0.000 0.887 389 P CB 0.028 31.667 31.700 -0.101 0.000 0.792 390 S N -1.942 113.712 115.700 -0.077 0.000 2.548 390 S HA 0.086 4.556 4.470 0.000 0.000 0.215 390 S C 1.085 175.654 174.600 -0.052 0.000 0.976 390 S CA -0.030 58.129 58.200 -0.068 0.000 0.908 390 S CB -0.546 62.608 63.200 -0.078 0.000 0.781 390 S HN 0.015 nan 8.310 nan 0.000 0.519 391 E N 1.892 122.062 120.200 -0.050 0.000 2.351 391 E HA 0.270 4.620 4.350 0.000 0.000 0.236 391 E C 0.044 176.622 176.600 -0.037 0.000 1.341 391 E CA -0.023 56.353 56.400 -0.040 0.000 1.579 391 E CB 0.071 29.747 29.700 -0.039 0.000 1.393 391 E HN 0.457 nan 8.360 nan 0.000 0.438 392 R N -1.264 119.215 120.500 -0.036 0.000 2.720 392 R HA 0.421 4.761 4.340 0.000 0.000 0.272 392 R C 1.382 177.668 176.300 -0.023 0.000 0.991 392 R CA -0.314 55.767 56.100 -0.031 0.000 1.010 392 R CB 1.304 31.585 30.300 -0.032 0.000 1.141 392 R HN 0.254 nan 8.270 nan 0.000 0.494 393 G N 1.421 110.209 108.800 -0.020 0.000 2.459 393 G HA2 -0.172 3.789 3.960 0.000 0.000 0.217 393 G HA3 -0.172 3.789 3.960 0.000 0.000 0.217 393 G C 0.096 174.991 174.900 -0.009 0.000 1.183 393 G CA 0.803 45.895 45.100 -0.014 0.000 0.776 393 G HN 0.327 nan 8.290 nan 0.000 0.552 394 L N 0.704 121.925 121.223 -0.004 0.000 2.372 394 L HA 0.602 4.943 4.340 0.000 0.000 0.274 394 L C -0.685 176.193 176.870 0.013 0.000 0.988 394 L CA -0.812 54.031 54.840 0.005 0.000 0.833 394 L CB 2.276 44.342 42.059 0.013 0.000 1.236 394 L HN -0.089 nan 8.230 nan 0.000 0.410 395 V N 6.109 126.028 119.914 0.009 0.000 2.408 395 V HA 0.441 4.562 4.120 0.000 0.000 0.267 395 V C 0.596 176.711 176.094 0.035 0.000 1.047 395 V CA -0.396 61.912 62.300 0.013 0.000 0.937 395 V CB 0.744 32.559 31.823 -0.013 0.000 0.999 395 V HN 0.625 nan 8.190 nan 0.000 0.472 396 R N 3.947 124.494 120.500 0.078 0.000 3.301 396 R HA 0.177 4.518 4.340 0.000 0.000 0.286 396 R C 1.122 177.464 176.300 0.071 0.000 1.386 396 R CA -0.184 55.970 56.100 0.090 0.000 1.607 396 R CB 0.710 31.117 30.300 0.178 0.000 1.305 396 R HN 0.798 nan 8.270 nan 0.000 0.637 397 Q N 1.639 121.458 119.800 0.031 0.000 2.061 397 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 397 Q C 1.522 177.576 176.000 0.090 0.000 0.984 397 Q CA 1.929 57.739 55.803 0.013 0.000 0.846 397 Q CB 0.359 29.071 28.738 -0.044 0.000 0.902 397 Q HN 0.380 nan 8.270 nan 0.000 0.421 398 E N 0.314 120.558 120.200 0.074 0.000 2.209 398 E HA -0.227 4.123 4.350 0.000 0.000 0.196 398 E C 1.282 177.862 176.600 -0.034 0.000 0.993 398 E CA 1.075 57.514 56.400 0.066 0.000 0.819 398 E CB -0.326 29.389 29.700 0.026 0.000 0.745 398 E HN 0.469 nan 8.360 nan 0.000 0.477 399 E N 0.741 120.848 120.200 -0.154 0.000 2.418 399 E HA 0.049 4.400 4.350 0.000 0.000 0.197 399 E C 1.541 177.874 176.600 -0.446 0.000 1.026 399 E CA 0.938 57.081 56.400 -0.429 0.000 0.862 399 E CB -0.047 29.152 29.700 -0.834 0.000 0.799 399 E HN 0.437 nan 8.360 nan 0.000 0.518 400 A N 0.926 123.675 122.820 -0.119 0.000 2.275 400 A HA 0.015 4.335 4.320 0.000 0.000 0.212 400 A C 0.729 178.405 177.584 0.153 0.000 1.201 400 A CA -0.129 51.955 52.037 0.079 0.000 0.843 400 A CB -0.049 19.079 19.000 0.213 0.000 0.873 400 A HN 0.047 nan 8.150 nan 0.000 0.492 401 E N 0.650 120.879 120.200 0.049 0.000 2.398 401 E HA 0.154 4.505 4.350 0.000 0.000 0.263 401 E C -0.986 175.570 176.600 -0.072 0.000 1.046 401 E CA 0.071 56.411 56.400 -0.100 0.000 0.908 401 E CB 0.541 30.151 29.700 -0.149 0.000 0.963 401 E HN 0.165 nan 8.360 nan 0.000 0.431 402 D N 3.144 123.491 120.400 -0.090 0.000 2.621 402 D HA 0.171 4.812 4.640 0.000 0.000 0.274 402 D C -2.138 174.138 176.300 -0.040 0.000 1.215 402 D CA -1.921 52.054 54.000 -0.042 0.000 0.810 402 D CB 0.965 41.761 40.800 -0.006 0.000 1.248 402 D HN 0.075 nan 8.370 nan 0.000 0.517 403 P HA -0.229 nan 4.420 nan 0.000 0.219 403 P C 1.191 178.488 177.300 -0.006 0.000 1.151 403 P CA 1.572 64.658 63.100 -0.024 0.000 0.850 403 P CB 0.385 32.069 31.700 -0.026 0.000 0.784 404 A N -1.532 121.285 122.820 -0.005 0.000 1.969 404 A HA -0.178 4.142 4.320 0.000 0.000 0.218 404 A C 1.850 179.441 177.584 0.011 0.000 1.169 404 A CA 1.394 53.433 52.037 0.002 0.000 0.635 404 A CB -1.495 17.506 19.000 0.002 0.000 0.810 404 A HN 0.275 nan 8.150 nan 0.000 0.445 405 C N 0.971 120.279 119.300 0.013 0.000 2.399 405 C HA 0.334 4.795 4.460 0.000 0.000 0.348 405 C C 0.770 175.787 174.990 0.044 0.000 1.318 405 C CA -0.992 58.041 59.018 0.024 0.000 1.621 405 C CB -2.566 25.186 27.740 0.020 0.000 1.683 405 C HN 0.407 nan 8.230 nan 0.000 0.595 406 I N 2.622 123.228 120.570 0.059 0.000 2.588 406 I HA 0.156 4.326 4.170 0.000 0.000 0.283 406 I C -1.949 174.251 176.117 0.138 0.000 1.119 406 I CA -1.449 59.923 61.300 0.120 0.000 1.419 406 I CB 0.500 38.572 38.000 0.120 0.000 1.394 406 I HN -0.068 nan 8.210 nan 0.000 0.562 407 P HA 0.096 nan 4.420 nan 0.000 0.270 407 P C 0.521 177.937 177.300 0.193 0.000 1.223 407 P CA 0.109 63.354 63.100 0.242 0.000 0.785 407 P CB 0.783 32.712 31.700 0.381 0.000 0.923 408 I N -0.446 120.117 120.570 -0.011 0.000 2.867 408 I HA 0.083 4.253 4.170 0.000 0.000 0.265 408 I C 0.375 176.025 176.117 -0.778 0.000 1.162 408 I CA 0.903 61.950 61.300 -0.421 0.000 1.471 408 I CB 0.032 37.668 38.000 -0.607 0.000 1.123 408 I HN 0.231 nan 8.210 nan 0.000 0.440 409 F N -0.328 119.668 119.950 0.077 0.000 2.588 409 F HA 0.455 4.982 4.527 0.001 0.000 0.310 409 F C -1.127 174.784 175.800 0.185 0.000 1.082 409 F CA -0.924 57.053 58.000 -0.039 0.000 0.929 409 F CB 1.964 40.936 39.000 -0.047 0.000 1.254 409 F HN -0.031 nan 8.300 nan 0.000 0.455 410 W N 0.670 122.127 121.300 0.260 0.000 3.419 410 W HA 0.675 5.335 4.660 0.000 0.000 0.298 410 W C -2.482 174.133 176.519 0.161 0.000 1.260 410 W CA -1.459 55.989 57.345 0.172 0.000 1.199 410 W CB -0.129 29.430 29.460 0.164 0.000 1.349 410 W HN 0.334 nan 8.180 nan 0.000 0.557 411 V N 3.899 124.032 119.914 0.366 0.000 2.450 411 V HA 0.021 4.141 4.120 0.000 0.000 0.281 411 V C 0.813 177.155 176.094 0.413 0.000 1.019 411 V CA 0.981 63.456 62.300 0.291 0.000 1.062 411 V CB 0.586 32.527 31.823 0.197 0.000 0.979 411 V HN 0.800 nan 8.190 nan 0.000 0.477 412 S N 4.019 119.893 115.700 0.289 0.000 2.377 412 S HA 0.034 4.504 4.470 0.000 0.000 0.223 412 S C 0.586 175.327 174.600 0.236 0.000 1.030 412 S CA 0.783 59.148 58.200 0.275 0.000 0.970 412 S CB -0.014 63.267 63.200 0.135 0.000 0.830 412 S HN 0.919 nan 8.310 nan 0.000 0.473 413 K N -0.236 120.300 120.400 0.228 0.000 2.607 413 K HA 0.469 4.789 4.320 0.000 0.000 0.287 413 K C -1.829 174.919 176.600 0.246 0.000 0.996 413 K CA -1.168 55.194 56.287 0.125 0.000 0.876 413 K CB 1.123 33.633 32.500 0.017 0.000 1.496 413 K HN 0.365 nan 8.250 nan 0.000 0.415 414 W N -0.581 120.790 121.300 0.118 0.000 3.146 414 W HA 0.623 5.283 4.660 0.000 0.000 0.319 414 W C -2.008 174.573 176.519 0.102 0.000 1.258 414 W CA -1.000 56.407 57.345 0.104 0.000 1.189 414 W CB 0.563 30.044 29.460 0.035 0.000 1.412 414 W HN 0.332 nan 8.180 nan 0.000 0.567 415 V N 1.409 121.554 119.914 0.385 0.000 2.623 415 V HA 0.193 4.313 4.120 0.000 0.000 0.304 415 V C -0.861 175.405 176.094 0.287 0.000 1.054 415 V CA -0.410 62.029 62.300 0.233 0.000 0.882 415 V CB 1.714 33.679 31.823 0.236 0.000 1.002 415 V HN 0.543 nan 8.190 nan 0.000 0.424 416 D N 2.762 123.270 120.400 0.181 0.000 2.441 416 D HA 0.276 4.916 4.640 0.000 0.000 0.221 416 D C -0.468 175.849 176.300 0.029 0.000 1.156 416 D CA -0.063 54.020 54.000 0.139 0.000 0.896 416 D CB 0.552 41.492 40.800 0.233 0.000 1.028 416 D HN 0.592 nan 8.370 nan 0.000 0.509 417 Y N 1.274 121.768 120.300 0.323 0.000 2.720 417 Y HA 0.037 4.587 4.550 0.000 0.000 0.277 417 Y C 2.203 178.288 175.900 0.308 0.000 1.144 417 Y CA -0.306 57.990 58.100 0.327 0.000 1.221 417 Y CB 0.399 39.161 38.460 0.504 0.000 1.163 417 Y HN 0.359 nan 8.280 nan 0.000 0.537 418 S N -1.567 114.370 115.700 0.395 0.000 2.440 418 S HA -0.244 4.226 4.470 0.000 0.000 0.238 418 S C 1.610 176.353 174.600 0.238 0.000 1.010 418 S CA 1.654 60.067 58.200 0.355 0.000 0.972 418 S CB -0.132 63.323 63.200 0.425 0.000 0.774 418 S HN 0.464 nan 8.310 nan 0.000 0.501 419 D N 1.481 121.999 120.400 0.197 0.000 2.158 419 D HA -0.062 4.578 4.640 0.000 0.000 0.197 419 D C 1.725 178.040 176.300 0.024 0.000 0.995 419 D CA 1.322 55.386 54.000 0.106 0.000 0.846 419 D CB 0.056 40.912 40.800 0.093 0.000 0.941 419 D HN 0.466 nan 8.370 nan 0.000 0.456 420 K N -2.698 117.674 120.400 -0.047 0.000 2.504 420 K HA 0.206 4.527 4.320 0.000 0.000 0.203 420 K C 0.808 177.166 176.600 -0.404 0.000 1.350 420 K CA 0.237 56.314 56.287 -0.350 0.000 0.953 420 K CB 0.397 32.454 32.500 -0.738 0.000 1.243 420 K HN 0.186 nan 8.250 nan 0.000 0.534 421 Y N -1.043 119.447 120.300 0.316 0.000 2.817 421 Y HA 0.510 5.060 4.550 0.001 0.000 0.257 421 Y C 1.151 177.314 175.900 0.437 0.000 1.055 421 Y CA -0.062 58.283 58.100 0.409 0.000 1.319 421 Y CB 0.986 39.760 38.460 0.524 0.000 1.481 421 Y HN 0.055 nan 8.280 nan 0.000 0.471 422 G N 0.039 109.192 108.800 0.588 0.000 2.367 422 G HA2 0.278 4.238 3.960 0.000 0.000 0.272 422 G HA3 0.278 4.238 3.960 0.000 0.000 0.272 422 G C -2.430 172.641 174.900 0.286 0.000 1.271 422 G CA -0.944 44.373 45.100 0.361 0.000 0.893 422 G HN 0.090 nan 8.290 nan 0.000 0.485 423 L N 1.128 122.372 121.223 0.036 0.000 2.313 423 L HA 0.789 5.130 4.340 0.000 0.000 0.283 423 L C 0.640 177.376 176.870 -0.223 0.000 1.013 423 L CA -0.003 54.774 54.840 -0.106 0.000 0.816 423 L CB 1.381 43.114 42.059 -0.544 0.000 1.236 423 L HN 1.028 nan 8.230 nan 0.000 0.419 424 G N 3.230 111.960 108.800 -0.118 0.000 2.410 424 G HA2 0.578 4.538 3.960 0.000 0.000 0.330 424 G HA3 0.578 4.538 3.960 0.000 0.000 0.330 424 G C -1.719 173.240 174.900 0.098 0.000 1.142 424 G CA -0.303 44.636 45.100 -0.268 0.000 0.902 424 G HN 0.733 nan 8.290 nan 0.000 0.491 425 Y N -1.812 118.463 120.300 -0.043 0.000 2.656 425 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 425 Y C -0.923 174.987 175.900 0.017 0.000 1.179 425 Y CA -1.448 56.685 58.100 0.055 0.000 1.050 425 Y CB 1.460 39.940 38.460 0.034 0.000 1.308 425 Y HN 0.608 nan 8.280 nan 0.000 0.456 426 Q N 2.222 122.135 119.800 0.189 0.000 2.356 426 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 426 Q C -1.814 174.284 176.000 0.163 0.000 1.058 426 Q CA -0.859 54.986 55.803 0.071 0.000 0.802 426 Q CB 2.184 30.944 28.738 0.036 0.000 1.303 426 Q HN 0.914 nan 8.270 nan 0.000 0.444 427 L N 2.040 123.309 121.223 0.076 0.000 2.416 427 L HA 0.226 4.566 4.340 0.000 0.000 0.262 427 L C 1.752 178.562 176.870 -0.100 0.000 1.093 427 L CA -0.709 54.145 54.840 0.023 0.000 0.801 427 L CB 0.908 42.963 42.059 -0.006 0.000 1.191 427 L HN 1.019 nan 8.230 nan 0.000 0.459 428 C N -1.809 117.293 119.300 -0.330 0.000 2.409 428 C HA -0.111 4.350 4.460 0.000 0.000 0.288 428 C C 1.573 176.395 174.990 -0.280 0.000 1.395 428 C CA 0.458 59.175 59.018 -0.502 0.000 1.792 428 C CB -1.313 25.555 27.740 -1.452 0.000 1.847 428 C HN 0.917 nan 8.230 nan 0.000 0.534 429 D N -0.033 120.276 120.400 -0.152 0.000 2.325 429 D HA 0.010 4.650 4.640 0.000 0.000 0.225 429 D C 0.561 176.833 176.300 -0.046 0.000 1.096 429 D CA 0.220 54.177 54.000 -0.071 0.000 0.844 429 D CB -0.892 39.928 40.800 0.034 0.000 0.925 429 D HN 0.512 nan 8.370 nan 0.000 0.513 430 N N -0.488 118.178 118.700 -0.056 0.000 2.965 430 N HA -0.175 4.565 4.740 0.000 0.000 0.232 430 N C -0.145 175.338 175.510 -0.045 0.000 0.913 430 N CA 1.145 54.171 53.050 -0.040 0.000 0.981 430 N CB -1.877 36.594 38.487 -0.026 0.000 1.077 430 N HN 0.559 nan 8.380 nan 0.000 0.589 431 S N -0.055 115.605 115.700 -0.067 0.000 2.593 431 S HA 0.601 5.071 4.470 0.000 0.000 0.269 431 S C 0.595 175.118 174.600 -0.128 0.000 1.334 431 S CA -0.053 58.085 58.200 -0.103 0.000 1.015 431 S CB 2.283 65.363 63.200 -0.199 0.000 0.912 431 S HN 0.545 nan 8.310 nan 0.000 0.541 432 V N -1.587 118.227 119.914 -0.166 0.000 2.876 432 V HA 1.003 5.123 4.120 0.000 0.000 0.312 432 V C 0.147 175.997 176.094 -0.407 0.000 1.085 432 V CA -0.261 61.873 62.300 -0.276 0.000 0.945 432 V CB 1.244 32.954 31.823 -0.189 0.000 1.017 432 V HN 1.306 nan 8.190 nan 0.000 0.428 433 G N 0.427 108.726 108.800 -0.835 0.000 2.672 433 G HA2 0.760 4.721 3.960 0.000 0.000 0.292 433 G HA3 0.760 4.721 3.960 0.000 0.000 0.292 433 G C -1.608 172.704 174.900 -0.981 0.000 1.375 433 G CA -0.487 44.141 45.100 -0.787 0.000 0.890 433 G HN 1.743 nan 8.290 nan 0.000 0.476 434 V N 0.429 120.004 119.914 -0.565 0.000 2.932 434 V HA 0.754 4.875 4.120 0.000 0.000 0.307 434 V C -1.721 174.100 176.094 -0.455 0.000 1.147 434 V CA -0.930 60.986 62.300 -0.639 0.000 0.951 434 V CB 1.896 33.058 31.823 -1.102 0.000 1.031 434 V HN 0.955 nan 8.190 nan 0.000 0.426 435 L N 6.973 128.026 121.223 -0.284 0.000 2.276 435 L HA 0.668 5.008 4.340 0.000 0.000 0.286 435 L C -0.831 175.977 176.870 -0.104 0.000 1.024 435 L CA 0.196 54.987 54.840 -0.082 0.000 0.826 435 L CB 0.617 42.748 42.059 0.120 0.000 1.211 435 L HN 0.605 nan 8.230 nan 0.000 0.422 436 F N 3.012 123.028 119.950 0.110 0.000 2.378 436 F HA 0.276 4.803 4.527 0.000 0.000 0.319 436 F C 1.625 177.524 175.800 0.166 0.000 1.155 436 F CA -0.295 57.793 58.000 0.148 0.000 1.157 436 F CB 0.492 39.575 39.000 0.139 0.000 1.252 436 F HN 0.502 nan 8.300 nan 0.000 0.550 437 N N 0.806 119.753 118.700 0.411 0.000 2.520 437 N HA -0.116 4.624 4.740 0.000 0.000 0.185 437 N C 0.770 176.402 175.510 0.203 0.000 1.068 437 N CA 0.820 54.032 53.050 0.271 0.000 0.911 437 N CB -0.488 38.137 38.487 0.231 0.000 0.961 437 N HN 0.539 nan 8.380 nan 0.000 0.446 438 D N -1.368 119.161 120.400 0.216 0.000 2.325 438 D HA 0.135 4.776 4.640 0.000 0.000 0.225 438 D C 0.012 176.387 176.300 0.126 0.000 1.096 438 D CA -0.143 53.940 54.000 0.138 0.000 0.844 438 D CB 0.032 40.892 40.800 0.100 0.000 0.925 438 D HN -0.210 nan 8.370 nan 0.000 0.513 439 S N -1.362 114.433 115.700 0.157 0.000 3.228 439 S HA -0.164 4.306 4.470 0.000 0.000 0.282 439 S C 0.459 175.105 174.600 0.076 0.000 1.286 439 S CA 1.037 59.304 58.200 0.112 0.000 1.066 439 S CB -2.243 60.997 63.200 0.067 0.000 1.277 439 S HN 0.836 nan 8.310 nan 0.000 0.661 440 T N 0.561 115.198 114.554 0.137 0.000 2.943 440 T HA 0.789 5.139 4.350 0.000 0.000 0.284 440 T C -0.368 174.433 174.700 0.169 0.000 1.015 440 T CA -1.016 61.114 62.100 0.049 0.000 1.042 440 T CB 1.631 70.562 68.868 0.105 0.000 1.055 440 T HN 0.414 nan 8.240 nan 0.000 0.500 441 R N 0.984 121.472 120.500 -0.021 0.000 2.795 441 R HA 0.809 5.149 4.340 0.000 0.000 0.275 441 R C -1.862 174.497 176.300 0.099 0.000 0.981 441 R CA -1.146 54.968 56.100 0.024 0.000 0.917 441 R CB 1.455 31.700 30.300 -0.092 0.000 1.202 441 R HN 0.632 nan 8.270 nan 0.000 0.469 442 L N 1.590 122.880 121.223 0.112 0.000 2.436 442 L HA 0.604 4.945 4.340 0.000 0.000 0.268 442 L C -1.385 175.484 176.870 -0.002 0.000 0.974 442 L CA -0.659 54.285 54.840 0.174 0.000 0.826 442 L CB 1.955 44.215 42.059 0.336 0.000 1.291 442 L HN 0.705 nan 8.230 nan 0.000 0.406 443 I N 4.954 125.538 120.570 0.025 0.000 2.509 443 I HA 0.439 4.610 4.170 0.000 0.000 0.293 443 I C -1.292 174.867 176.117 0.071 0.000 1.020 443 I CA -0.864 60.426 61.300 -0.017 0.000 1.088 443 I CB 2.123 40.111 38.000 -0.020 0.000 1.267 443 I HN 0.465 nan 8.210 nan 0.000 0.430 444 L N 7.164 128.402 121.223 0.025 0.000 2.319 444 L HA 0.499 4.839 4.340 0.000 0.000 0.281 444 L C -0.876 176.074 176.870 0.133 0.000 1.005 444 L CA -0.184 54.722 54.840 0.111 0.000 0.828 444 L CB 0.524 42.605 42.059 0.037 0.000 1.227 444 L HN 0.259 nan 8.230 nan 0.000 0.415 445 Y N 3.153 123.444 120.300 -0.016 0.000 2.459 445 Y HA 0.056 4.607 4.550 0.000 0.000 0.349 445 Y C 1.808 177.706 175.900 -0.002 0.000 1.266 445 Y CA 0.089 58.188 58.100 -0.002 0.000 1.483 445 Y CB 0.376 38.850 38.460 0.024 0.000 1.362 445 Y HN 0.759 nan 8.280 nan 0.000 0.628 446 N N 0.871 119.643 118.700 0.121 0.000 2.609 446 N HA -0.148 4.592 4.740 0.000 0.000 0.190 446 N C 0.272 175.830 175.510 0.080 0.000 1.157 446 N CA 1.077 54.168 53.050 0.068 0.000 0.918 446 N CB -0.482 38.027 38.487 0.037 0.000 0.978 446 N HN 0.734 nan 8.380 nan 0.000 0.448 447 D N -1.010 119.460 120.400 0.116 0.000 2.355 447 D HA 0.085 4.725 4.640 0.000 0.000 0.218 447 D C 1.391 177.725 176.300 0.056 0.000 1.004 447 D CA 0.713 54.759 54.000 0.077 0.000 0.880 447 D CB -0.538 40.306 40.800 0.073 0.000 0.911 447 D HN 0.309 nan 8.370 nan 0.000 0.528 448 G N 0.654 109.493 108.800 0.065 0.000 2.184 448 G HA2 -0.353 3.608 3.960 0.000 0.000 0.264 448 G HA3 -0.353 3.608 3.960 0.000 0.000 0.264 448 G C 0.714 175.639 174.900 0.042 0.000 0.975 448 G CA 0.661 45.789 45.100 0.046 0.000 0.642 448 G HN 0.538 nan 8.290 nan 0.000 0.536 449 D N -0.673 119.753 120.400 0.043 0.000 2.348 449 D HA 0.237 4.878 4.640 0.000 0.000 0.283 449 D C 1.033 177.336 176.300 0.005 0.000 1.096 449 D CA 0.790 54.804 54.000 0.023 0.000 0.863 449 D CB 0.333 41.141 40.800 0.014 0.000 1.465 449 D HN 0.234 nan 8.370 nan 0.000 0.515 450 S N 0.535 116.230 115.700 -0.010 0.000 2.565 450 S HA 0.502 4.972 4.470 0.000 0.000 0.276 450 S C -0.009 174.548 174.600 -0.071 0.000 1.326 450 S CA -0.253 57.872 58.200 -0.124 0.000 1.045 450 S CB 0.892 63.891 63.200 -0.334 0.000 0.918 450 S HN 0.185 nan 8.310 nan 0.000 0.505 451 L N 1.970 123.133 121.223 -0.100 0.000 2.256 451 L HA 0.660 5.000 4.340 0.000 0.000 0.261 451 L C -0.342 176.496 176.870 -0.053 0.000 1.022 451 L CA -0.736 54.109 54.840 0.009 0.000 0.828 451 L CB 1.703 43.763 42.059 0.002 0.000 1.374 451 L HN 0.514 nan 8.230 nan 0.000 0.436 452 Q N 0.826 120.626 119.800 0.001 0.000 2.334 452 Q HA 0.276 4.617 4.340 0.000 0.000 0.249 452 Q C -2.184 173.785 176.000 -0.051 0.000 0.909 452 Q CA -0.576 55.109 55.803 -0.197 0.000 0.823 452 Q CB 2.067 30.738 28.738 -0.112 0.000 1.353 452 Q HN 0.502 nan 8.270 nan 0.000 0.433 453 Y N 4.662 124.830 120.300 -0.220 0.000 2.331 453 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 453 Y C -1.424 174.376 175.900 -0.167 0.000 0.992 453 Y CA -0.971 57.047 58.100 -0.136 0.000 1.121 453 Y CB 0.890 39.297 38.460 -0.089 0.000 1.184 453 Y HN 0.592 nan 8.280 nan 0.000 0.469 454 I N 5.742 125.920 120.570 -0.654 0.000 2.382 454 I HA 0.270 4.440 4.170 0.000 0.000 0.286 454 I C -0.120 175.563 176.117 -0.725 0.000 1.002 454 I CA -0.443 60.486 61.300 -0.618 0.000 1.135 454 I CB 1.501 39.090 38.000 -0.685 0.000 1.288 454 I HN 0.608 nan 8.210 nan 0.000 0.448 455 E N 4.010 123.867 120.200 -0.571 0.000 2.397 455 E HA 0.240 4.590 4.350 0.000 0.000 0.254 455 E C 1.203 177.664 176.600 -0.233 0.000 1.231 455 E CA -0.360 55.803 56.400 -0.395 0.000 0.954 455 E CB 0.713 30.291 29.700 -0.203 0.000 1.024 455 E HN 0.423 nan 8.360 nan 0.000 0.481 456 R N 1.186 121.611 120.500 -0.125 0.000 2.103 456 R HA -0.221 4.120 4.340 0.000 0.000 0.234 456 R C 1.353 177.617 176.300 -0.060 0.000 1.132 456 R CA 2.334 58.394 56.100 -0.067 0.000 0.925 456 R CB -0.506 29.781 30.300 -0.021 0.000 0.842 456 R HN 0.691 nan 8.270 nan 0.000 0.430 457 D N -0.994 119.377 120.400 -0.048 0.000 2.417 457 D HA -0.050 4.590 4.640 0.000 0.000 0.225 457 D C 1.037 177.315 176.300 -0.037 0.000 0.983 457 D CA 1.182 55.164 54.000 -0.030 0.000 0.949 457 D CB -0.396 40.392 40.800 -0.021 0.000 0.879 457 D HN 0.614 nan 8.370 nan 0.000 0.520 458 G N -1.110 107.643 108.800 -0.078 0.000 2.179 458 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 458 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 458 G C 0.406 175.255 174.900 -0.086 0.000 0.977 458 G CA 0.306 45.357 45.100 -0.082 0.000 0.641 458 G HN 0.458 nan 8.290 nan 0.000 0.533 459 T N 2.084 116.584 114.554 -0.090 0.000 2.933 459 T HA 0.356 4.706 4.350 0.000 0.000 0.263 459 T C 0.629 175.277 174.700 -0.087 0.000 0.925 459 T CA 0.463 62.528 62.100 -0.059 0.000 1.156 459 T CB 0.359 69.203 68.868 -0.040 0.000 0.916 459 T HN 0.526 nan 8.240 nan 0.000 0.601 460 E N 1.847 122.025 120.200 -0.037 0.000 2.404 460 E HA 0.338 4.688 4.350 0.000 0.000 0.261 460 E C 0.116 176.728 176.600 0.020 0.000 1.074 460 E CA -0.130 56.246 56.400 -0.040 0.000 0.917 460 E CB 0.597 30.355 29.700 0.097 0.000 0.965 460 E HN 0.434 nan 8.360 nan 0.000 0.433 461 S N 1.741 117.393 115.700 -0.080 0.000 2.572 461 S HA 0.391 4.861 4.470 0.000 0.000 0.274 461 S C -1.950 172.541 174.600 -0.182 0.000 1.150 461 S CA -0.668 57.545 58.200 0.021 0.000 0.944 461 S CB 0.373 63.622 63.200 0.082 0.000 1.071 461 S HN 0.370 nan 8.310 nan 0.000 0.479 462 Y N 4.652 124.973 120.300 0.036 0.000 2.328 462 Y HA 0.674 5.224 4.550 0.001 0.000 0.337 462 Y C 0.252 176.145 175.900 -0.012 0.000 0.966 462 Y CA -0.616 57.486 58.100 0.004 0.000 1.136 462 Y CB 0.988 39.434 38.460 -0.023 0.000 1.170 462 Y HN 0.559 nan 8.280 nan 0.000 0.470 463 L N 0.589 121.827 121.223 0.026 0.000 2.251 463 L HA 0.883 5.223 4.340 0.000 0.000 0.244 463 L C -0.515 176.344 176.870 -0.019 0.000 1.095 463 L CA -1.189 53.656 54.840 0.008 0.000 0.910 463 L CB 1.960 44.012 42.059 -0.013 0.000 1.516 463 L HN 0.235 nan 8.230 nan 0.000 0.429 464 T N -0.691 113.853 114.554 -0.017 0.000 2.886 464 T HA 0.323 4.674 4.350 0.000 0.000 0.292 464 T C 0.771 175.462 174.700 -0.015 0.000 1.012 464 T CA -0.486 61.603 62.100 -0.019 0.000 0.982 464 T CB 2.393 71.255 68.868 -0.010 0.000 1.018 464 T HN 0.349 nan 8.240 nan 0.000 0.451 465 V N 2.494 122.402 119.914 -0.010 0.000 2.261 465 V HA -0.167 3.954 4.120 0.000 0.000 0.246 465 V C 2.738 178.841 176.094 0.016 0.000 1.047 465 V CA 2.447 64.742 62.300 -0.009 0.000 1.015 465 V CB -0.806 31.018 31.823 0.002 0.000 0.642 465 V HN 1.080 nan 8.190 nan 0.000 0.446 466 S N 1.124 116.839 115.700 0.025 0.000 2.493 466 S HA -0.177 4.293 4.470 0.000 0.000 0.243 466 S C 1.839 176.472 174.600 0.055 0.000 0.991 466 S CA 1.420 59.645 58.200 0.042 0.000 0.957 466 S CB -0.720 62.495 63.200 0.025 0.000 0.756 466 S HN 0.772 nan 8.310 nan 0.000 0.521 467 S N 0.012 115.738 115.700 0.042 0.000 2.603 467 S HA 0.034 4.504 4.470 0.000 0.000 0.220 467 S C 0.532 175.190 174.600 0.097 0.000 0.967 467 S CA 0.333 58.562 58.200 0.048 0.000 0.920 467 S CB -1.017 62.195 63.200 0.020 0.000 0.773 467 S HN 0.780 nan 8.310 nan 0.000 0.529 468 H N 2.519 121.577 119.070 -0.021 0.000 2.499 468 H HA -0.085 4.471 4.556 0.000 0.000 0.321 468 H C -2.485 172.823 175.328 -0.033 0.000 1.026 468 H CA 0.426 56.459 56.048 -0.025 0.000 1.077 468 H CB -1.018 28.732 29.762 -0.020 0.000 1.612 468 H HN 0.379 nan 8.280 nan 0.000 0.374 469 P HA 0.025 nan 4.420 nan 0.000 0.273 469 P C 0.654 177.824 177.300 -0.216 0.000 1.428 469 P CA -0.211 62.805 63.100 -0.139 0.000 0.995 469 P CB 0.656 32.282 31.700 -0.123 0.000 1.286 470 N N 2.340 120.943 118.700 -0.161 0.000 2.073 470 N HA -0.211 4.529 4.740 0.000 0.000 0.199 470 N C 1.728 177.150 175.510 -0.148 0.000 1.023 470 N CA 2.376 55.339 53.050 -0.145 0.000 0.880 470 N CB -0.557 37.908 38.487 -0.036 0.000 1.052 470 N HN 0.477 nan 8.380 nan 0.000 0.449 471 S N 0.294 115.916 115.700 -0.130 0.000 2.440 471 S HA -0.078 4.392 4.470 0.000 0.000 0.238 471 S C 1.801 176.274 174.600 -0.211 0.000 1.010 471 S CA 0.822 58.936 58.200 -0.143 0.000 0.972 471 S CB -0.238 62.888 63.200 -0.124 0.000 0.774 471 S HN 0.322 nan 8.310 nan 0.000 0.501 472 L N -0.333 120.742 121.223 -0.246 0.000 2.858 472 L HA 0.304 4.645 4.340 0.000 0.000 0.251 472 L C 1.752 178.484 176.870 -0.230 0.000 1.149 472 L CA -0.188 54.474 54.840 -0.297 0.000 0.955 472 L CB -0.047 41.793 42.059 -0.366 0.000 1.289 472 L HN 0.185 nan 8.230 nan 0.000 0.542 473 M N 0.275 119.744 119.600 -0.217 0.000 2.082 473 M HA -0.240 4.240 4.480 0.000 0.000 0.258 473 M C 2.064 178.287 176.300 -0.128 0.000 1.069 473 M CA 1.867 57.053 55.300 -0.189 0.000 1.102 473 M CB -0.926 31.550 32.600 -0.208 0.000 1.336 473 M HN 0.055 nan 8.290 nan 0.000 0.404 474 K N 0.169 120.494 120.400 -0.126 0.000 2.063 474 K HA -0.125 4.196 4.320 0.000 0.000 0.208 474 K C 2.010 178.552 176.600 -0.096 0.000 1.048 474 K CA 1.301 57.526 56.287 -0.102 0.000 0.928 474 K CB -0.123 32.316 32.500 -0.101 0.000 0.713 474 K HN 0.319 nan 8.250 nan 0.000 0.442 475 K N 0.093 120.406 120.400 -0.146 0.000 2.217 475 K HA 0.024 4.344 4.320 0.000 0.000 0.202 475 K C 1.942 178.599 176.600 0.095 0.000 1.051 475 K CA 0.806 57.038 56.287 -0.091 0.000 0.952 475 K CB 0.042 32.355 32.500 -0.312 0.000 0.736 475 K HN 0.108 nan 8.250 nan 0.000 0.453 476 I N 0.753 121.321 120.570 -0.003 0.000 2.233 476 I HA -0.242 3.929 4.170 0.000 0.000 0.243 476 I C 2.034 178.180 176.117 0.048 0.000 1.093 476 I CA 1.196 62.507 61.300 0.019 0.000 1.380 476 I CB -0.401 37.574 38.000 -0.041 0.000 1.067 476 I HN 0.144 nan 8.210 nan 0.000 0.413 477 T N 1.602 116.166 114.554 0.016 0.000 2.635 477 T HA -0.194 4.156 4.350 0.000 0.000 0.267 477 T C 1.962 176.704 174.700 0.070 0.000 1.040 477 T CA 1.430 63.544 62.100 0.022 0.000 1.156 477 T CB -0.463 68.392 68.868 -0.022 0.000 0.863 477 T HN 0.226 nan 8.240 nan 0.000 0.430 478 L N 0.199 121.472 121.223 0.083 0.000 2.042 478 L HA -0.088 4.252 4.340 0.000 0.000 0.210 478 L C 2.510 179.640 176.870 0.433 0.000 1.076 478 L CA 0.815 55.758 54.840 0.172 0.000 0.749 478 L CB -0.600 41.584 42.059 0.208 0.000 0.893 478 L HN 0.209 nan 8.230 nan 0.000 0.432 479 L N 0.134 121.544 121.223 0.312 0.000 2.042 479 L HA -0.237 4.103 4.340 0.000 0.000 0.210 479 L C 2.464 179.455 176.870 0.201 0.000 1.076 479 L CA 1.866 56.826 54.840 0.200 0.000 0.749 479 L CB -0.520 41.583 42.059 0.074 0.000 0.893 479 L HN 0.118 nan 8.230 nan 0.000 0.432 480 K N -1.863 118.626 120.400 0.150 0.000 2.211 480 K HA -0.209 4.112 4.320 0.000 0.000 0.203 480 K C 2.082 178.752 176.600 0.116 0.000 1.050 480 K CA 1.558 57.908 56.287 0.105 0.000 0.945 480 K CB -0.360 32.185 32.500 0.075 0.000 0.732 480 K HN 0.458 nan 8.250 nan 0.000 0.451 481 Y N 0.252 120.576 120.300 0.041 0.000 2.293 481 Y HA -0.175 4.375 4.550 0.001 0.000 0.291 481 Y C 1.549 177.429 175.900 -0.034 0.000 1.137 481 Y CA 1.206 59.269 58.100 -0.062 0.000 1.202 481 Y CB -0.014 38.297 38.460 -0.249 0.000 0.990 481 Y HN -0.118 nan 8.280 nan 0.000 0.537 482 F N 0.216 120.016 119.950 -0.249 0.000 2.163 482 F HA -0.032 4.496 4.527 0.000 0.000 0.297 482 F C 2.699 178.433 175.800 -0.109 0.000 1.094 482 F CA 1.548 59.428 58.000 -0.200 0.000 1.290 482 F CB -0.645 38.315 39.000 -0.067 0.000 1.017 482 F HN -0.102 nan 8.300 nan 0.000 0.483 483 R N 1.008 121.570 120.500 0.104 0.000 2.083 483 R HA -0.259 4.081 4.340 0.000 0.000 0.237 483 R C 2.038 178.335 176.300 -0.005 0.000 1.137 483 R CA 2.160 58.281 56.100 0.035 0.000 0.951 483 R CB -0.630 29.683 30.300 0.021 0.000 0.851 483 R HN 0.425 nan 8.270 nan 0.000 0.434 484 N N -0.676 118.003 118.700 -0.034 0.000 2.244 484 N HA -0.237 4.503 4.740 0.000 0.000 0.183 484 N C 1.762 177.232 175.510 -0.066 0.000 1.016 484 N CA 1.246 54.268 53.050 -0.048 0.000 0.866 484 N CB -0.372 38.106 38.487 -0.015 0.000 0.980 484 N HN 0.344 nan 8.380 nan 0.000 0.430 485 Y N 0.672 120.842 120.300 -0.217 0.000 2.163 485 Y HA 0.020 4.570 4.550 0.001 0.000 0.288 485 Y C 2.081 178.010 175.900 0.048 0.000 1.136 485 Y CA 1.742 59.785 58.100 -0.094 0.000 1.147 485 Y CB -0.134 38.140 38.460 -0.310 0.000 0.987 485 Y HN 0.103 nan 8.280 nan 0.000 0.509 486 M N -1.291 118.327 119.600 0.029 0.000 2.229 486 M HA -0.157 4.323 4.480 0.000 0.000 0.264 486 M C 2.447 178.688 176.300 -0.100 0.000 1.063 486 M CA 1.615 56.902 55.300 -0.021 0.000 1.114 486 M CB -0.435 32.204 32.600 0.066 0.000 1.387 486 M HN 0.266 nan 8.290 nan 0.000 0.420 487 S N 0.991 116.633 115.700 -0.097 0.000 2.447 487 S HA -0.153 4.318 4.470 0.000 0.000 0.233 487 S C 1.535 176.032 174.600 -0.173 0.000 1.006 487 S CA 1.589 59.724 58.200 -0.108 0.000 0.957 487 S CB -0.121 63.031 63.200 -0.081 0.000 0.773 487 S HN 0.691 nan 8.310 nan 0.000 0.507 488 E N -2.019 118.007 120.200 -0.290 0.000 2.490 488 E HA 0.144 4.494 4.350 0.000 0.000 0.209 488 E C 1.168 177.434 176.600 -0.556 0.000 0.971 488 E CA -0.081 56.071 56.400 -0.414 0.000 0.988 488 E CB -0.203 29.198 29.700 -0.497 0.000 1.029 488 E HN 0.543 nan 8.360 nan 0.000 0.496 489 H N 0.456 119.328 119.070 -0.330 0.000 2.885 489 H HA 0.357 4.914 4.556 0.001 0.000 0.260 489 H C 0.353 175.532 175.328 -0.248 0.000 0.985 489 H CA 0.166 56.011 56.048 -0.338 0.000 1.210 489 H CB 1.201 30.605 29.762 -0.596 0.000 1.466 489 H HN 0.063 nan 8.280 nan 0.000 0.493 490 L N 1.246 122.396 121.223 -0.121 0.000 2.341 490 L HA 0.327 4.667 4.340 0.000 0.000 0.267 490 L C -0.539 176.285 176.870 -0.078 0.000 1.009 490 L CA -1.236 53.543 54.840 -0.102 0.000 0.819 490 L CB 2.056 44.045 42.059 -0.116 0.000 1.323 490 L HN -0.206 nan 8.230 nan 0.000 0.425 491 L N 1.739 122.922 121.223 -0.066 0.000 2.453 491 L HA 0.267 4.607 4.340 0.000 0.000 0.261 491 L C 0.271 177.138 176.870 -0.004 0.000 1.179 491 L CA 0.119 54.937 54.840 -0.037 0.000 0.813 491 L CB 0.444 42.479 42.059 -0.040 0.000 1.110 491 L HN 0.510 nan 8.230 nan 0.000 0.466 492 K N 2.215 122.630 120.400 0.025 0.000 2.300 492 K HA 0.555 4.875 4.320 0.000 0.000 0.264 492 K C -0.471 176.212 176.600 0.138 0.000 1.083 492 K CA -0.561 55.771 56.287 0.075 0.000 0.958 492 K CB 0.502 33.038 32.500 0.060 0.000 1.318 492 K HN 0.720 nan 8.250 nan 0.000 0.448 493 A N 3.006 125.935 122.820 0.183 0.000 2.584 493 A HA 0.289 4.609 4.320 0.000 0.000 0.239 493 A C 1.147 178.948 177.584 0.361 0.000 1.043 493 A CA 0.949 53.124 52.037 0.230 0.000 0.756 493 A CB -0.541 18.610 19.000 0.252 0.000 0.963 493 A HN 1.185 nan 8.150 nan 0.000 0.511 494 G N 0.981 109.920 108.800 0.231 0.000 2.198 494 G HA2 0.059 4.019 3.960 0.000 0.000 0.257 494 G HA3 0.059 4.019 3.960 0.000 0.000 0.257 494 G C 0.965 176.008 174.900 0.238 0.000 1.042 494 G CA 0.883 46.109 45.100 0.209 0.000 0.791 494 G HN 2.081 nan 8.290 nan 0.000 0.502 495 A N 0.734 123.647 122.820 0.154 0.000 1.972 495 A HA -0.059 4.262 4.320 0.000 0.000 0.219 495 A C 1.981 179.589 177.584 0.041 0.000 1.169 495 A CA 1.863 53.960 52.037 0.100 0.000 0.635 495 A CB -0.281 18.754 19.000 0.058 0.000 0.810 495 A HN 1.234 nan 8.150 nan 0.000 0.446 496 N N -0.205 118.494 118.700 -0.002 0.000 2.389 496 N HA 0.256 4.997 4.740 0.000 0.000 0.237 496 N C -0.790 174.635 175.510 -0.142 0.000 1.148 496 N CA 0.049 53.068 53.050 -0.052 0.000 0.854 496 N CB -0.132 38.329 38.487 -0.043 0.000 1.115 496 N HN 0.282 nan 8.380 nan 0.000 0.492 497 I N 0.072 120.550 120.570 -0.154 0.000 2.512 497 I HA 0.160 4.330 4.170 0.000 0.000 0.287 497 I C -0.401 175.674 176.117 -0.070 0.000 1.069 497 I CA -0.389 60.718 61.300 -0.322 0.000 1.056 497 I CB 2.179 39.578 38.000 -1.001 0.000 1.229 497 I HN -0.152 nan 8.210 nan 0.000 0.429 498 T N 7.235 121.735 114.554 -0.089 0.000 2.729 498 T HA 0.395 4.745 4.350 0.000 0.000 0.296 498 T C -2.235 172.478 174.700 0.022 0.000 0.928 498 T CA -0.939 61.148 62.100 -0.022 0.000 1.045 498 T CB 0.400 69.243 68.868 -0.042 0.000 0.902 498 T HN 0.340 nan 8.240 nan 0.000 0.500 499 P HA 0.245 nan 4.420 nan 0.000 0.274 499 P C 0.080 177.371 177.300 -0.015 0.000 1.237 499 P CA -0.791 62.364 63.100 0.093 0.000 0.793 499 P CB 1.027 32.691 31.700 -0.060 0.000 0.977 500 R N 0.499 120.993 120.500 -0.010 0.000 2.652 500 R HA 0.328 4.668 4.340 0.000 0.000 0.272 500 R C -0.154 176.091 176.300 -0.091 0.000 1.162 500 R CA -0.525 55.552 56.100 -0.038 0.000 1.199 500 R CB 0.229 30.520 30.300 -0.015 0.000 1.166 500 R HN 0.359 nan 8.270 nan 0.000 0.597 501 E N -0.637 119.522 120.200 -0.069 0.000 2.266 501 E HA 0.262 4.612 4.350 0.000 0.000 0.277 501 E C -0.076 176.482 176.600 -0.069 0.000 1.018 501 E CA -0.352 56.002 56.400 -0.077 0.000 0.840 501 E CB 1.633 31.308 29.700 -0.042 0.000 1.082 501 E HN 0.684 nan 8.360 nan 0.000 0.395 508 L N 4.179 125.396 121.223 -0.010 0.000 2.525 508 L HA 0.117 4.457 4.340 0.000 0.000 0.278 508 L C -1.469 175.250 176.870 -0.251 0.000 1.218 508 L CA -0.692 53.946 54.840 -0.336 0.000 0.878 508 L CB 0.282 42.039 42.059 -0.504 0.000 1.127 508 L HN 0.306 nan 8.230 nan 0.000 0.492 509 P HA 0.297 nan 4.420 nan 0.000 0.280 509 P C -1.658 175.537 177.300 -0.174 0.000 1.272 509 P CA -0.325 62.606 63.100 -0.282 0.000 0.819 509 P CB 1.258 32.775 31.700 -0.305 0.000 1.122 510 Y N -1.527 118.702 120.300 -0.118 0.000 2.576 510 Y HA 0.599 5.149 4.550 0.000 0.000 0.346 510 Y C -0.857 174.975 175.900 -0.113 0.000 1.018 510 Y CA -2.023 56.039 58.100 -0.063 0.000 1.050 510 Y CB 0.351 38.788 38.460 -0.039 0.000 1.280 510 Y HN 0.120 nan 8.280 nan 0.000 0.474 511 L N 3.807 125.079 121.223 0.082 0.000 2.433 511 L HA 0.384 4.724 4.340 0.000 0.000 0.275 511 L C 0.960 177.902 176.870 0.120 0.000 1.128 511 L CA 0.580 55.361 54.840 -0.098 0.000 0.875 511 L CB 0.353 42.245 42.059 -0.279 0.000 1.171 511 L HN 0.857 nan 8.230 nan 0.000 0.463 512 R N 1.885 122.356 120.500 -0.048 0.000 2.062 512 R HA 0.099 4.439 4.340 0.000 0.000 0.226 512 R C 0.420 176.799 176.300 0.133 0.000 1.125 512 R CA 1.209 57.336 56.100 0.044 0.000 0.966 512 R CB 0.101 30.261 30.300 -0.234 0.000 0.861 512 R HN 0.751 nan 8.270 nan 0.000 0.433 513 T N -1.630 113.016 114.554 0.153 0.000 2.693 513 T HA 0.451 4.801 4.350 0.000 0.000 0.304 513 T C -2.181 172.701 174.700 0.304 0.000 1.471 513 T CA -0.791 61.442 62.100 0.223 0.000 0.993 513 T CB 1.415 70.382 68.868 0.165 0.000 1.554 513 T HN 0.369 nan 8.240 nan 0.000 0.496 514 W N 1.220 122.548 121.300 0.047 0.000 2.986 514 W HA 0.599 5.259 4.660 0.000 0.000 0.345 514 W C -2.791 173.779 176.519 0.085 0.000 1.191 514 W CA -1.550 55.760 57.345 -0.059 0.000 1.170 514 W CB -0.177 29.184 29.460 -0.166 0.000 1.438 514 W HN 0.908 nan 8.180 nan 0.000 0.567 515 F N 0.144 119.980 119.950 -0.190 0.000 2.799 515 F HA 0.764 5.291 4.527 0.000 0.000 0.316 515 F C -1.264 174.501 175.800 -0.057 0.000 1.155 515 F CA -1.548 56.204 58.000 -0.412 0.000 0.916 515 F CB 0.949 39.743 39.000 -0.343 0.000 1.294 515 F HN 0.662 nan 8.300 nan 0.000 0.447 516 R N 0.577 121.234 120.500 0.261 0.000 2.854 516 R HA 0.920 5.260 4.340 0.000 0.000 0.271 516 R C -1.341 175.178 176.300 0.366 0.000 0.996 516 R CA -0.285 55.970 56.100 0.260 0.000 0.961 516 R CB 2.123 32.647 30.300 0.373 0.000 1.182 516 R HN 1.023 nan 8.270 nan 0.000 0.479 517 T N -1.878 112.864 114.554 0.314 0.000 2.888 517 T HA 0.283 4.633 4.350 0.000 0.000 0.288 517 T C 0.882 175.777 174.700 0.325 0.000 1.063 517 T CA -0.975 61.304 62.100 0.300 0.000 1.010 517 T CB 1.704 70.765 68.868 0.322 0.000 1.214 517 T HN 0.818 nan 8.240 nan 0.000 0.533 518 R N 0.657 121.313 120.500 0.259 0.000 2.261 518 R HA -0.059 4.281 4.340 0.000 0.000 0.236 518 R C 1.612 178.113 176.300 0.335 0.000 1.141 518 R CA 1.959 58.210 56.100 0.251 0.000 1.001 518 R CB -0.742 29.660 30.300 0.170 0.000 0.866 518 R HN 0.609 nan 8.270 nan 0.000 0.468 519 S N -1.843 114.034 115.700 0.294 0.000 2.578 519 S HA 0.598 5.068 4.470 0.000 0.000 0.228 519 S C 0.392 174.939 174.600 -0.088 0.000 1.022 519 S CA -0.258 58.071 58.200 0.215 0.000 0.967 519 S CB 0.980 64.218 63.200 0.064 0.000 0.914 519 S HN 0.516 nan 8.310 nan 0.000 0.515 520 A N 0.677 123.259 122.820 -0.398 0.000 2.515 520 A HA 0.702 5.022 4.320 0.000 0.000 0.292 520 A C -1.971 175.118 177.584 -0.826 0.000 1.065 520 A CA -0.791 50.584 52.037 -1.104 0.000 0.641 520 A CB 0.395 18.834 19.000 -0.934 0.000 1.306 520 A HN 0.527 nan 8.150 nan 0.000 0.441 521 I N 0.506 120.581 120.570 -0.825 0.000 2.474 521 I HA 0.705 4.875 4.170 0.000 0.000 0.294 521 I C -1.671 174.139 176.117 -0.512 0.000 1.005 521 I CA -1.139 59.878 61.300 -0.473 0.000 1.113 521 I CB 1.147 38.885 38.000 -0.437 0.000 1.289 521 I HN 0.485 nan 8.210 nan 0.000 0.436 522 I N 7.844 128.056 120.570 -0.598 0.000 2.378 522 I HA 0.417 4.587 4.170 0.000 0.000 0.291 522 I C -0.804 175.079 176.117 -0.391 0.000 0.992 522 I CA -0.231 60.707 61.300 -0.603 0.000 1.154 522 I CB 1.692 39.092 38.000 -1.000 0.000 1.315 522 I HN 0.387 nan 8.210 nan 0.000 0.448 523 L N 5.768 126.851 121.223 -0.234 0.000 2.349 523 L HA 0.459 4.799 4.340 0.000 0.000 0.278 523 L C -0.889 175.974 176.870 -0.012 0.000 0.996 523 L CA -0.792 53.978 54.840 -0.117 0.000 0.825 523 L CB 1.457 43.404 42.059 -0.186 0.000 1.243 523 L HN 0.494 nan 8.230 nan 0.000 0.412 524 H N 4.332 123.352 119.070 -0.083 0.000 2.623 524 H HA 0.501 5.057 4.556 0.000 0.000 0.299 524 H C -0.938 174.337 175.328 -0.088 0.000 1.052 524 H CA -0.368 55.644 56.048 -0.060 0.000 1.231 524 H CB 0.713 30.464 29.762 -0.018 0.000 1.389 524 H HN 0.452 nan 8.280 nan 0.000 0.469 525 L N 3.067 124.213 121.223 -0.129 0.000 2.439 525 L HA 0.125 4.466 4.340 0.000 0.000 0.261 525 L C 1.483 178.081 176.870 -0.454 0.000 1.153 525 L CA -0.038 54.634 54.840 -0.281 0.000 0.808 525 L CB 1.264 43.238 42.059 -0.142 0.000 1.126 525 L HN 0.771 nan 8.230 nan 0.000 0.460 526 S N -0.262 115.091 115.700 -0.579 0.000 2.507 526 S HA -0.120 4.350 4.470 0.000 0.000 0.235 526 S C 1.124 175.546 174.600 -0.296 0.000 0.988 526 S CA 0.773 58.581 58.200 -0.653 0.000 0.944 526 S CB -0.435 61.980 63.200 -1.309 0.000 0.762 526 S HN 0.843 nan 8.310 nan 0.000 0.526 527 N N 1.044 119.645 118.700 -0.166 0.000 2.336 527 N HA 0.210 4.950 4.740 0.000 0.000 0.189 527 N C 1.278 176.837 175.510 0.082 0.000 1.113 527 N CA 0.774 53.819 53.050 -0.008 0.000 0.858 527 N CB -0.343 38.171 38.487 0.045 0.000 0.970 527 N HN 0.600 nan 8.380 nan 0.000 0.471 528 G N -0.818 108.033 108.800 0.085 0.000 2.213 528 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 528 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 528 G C -0.096 174.927 174.900 0.205 0.000 0.992 528 G CA 0.164 45.406 45.100 0.237 0.000 0.632 528 G HN 0.425 nan 8.290 nan 0.000 0.511 529 S N -0.398 115.384 115.700 0.137 0.000 2.579 529 S HA 0.543 5.013 4.470 0.000 0.000 0.275 529 S C 0.237 174.936 174.600 0.165 0.000 1.345 529 S CA 0.084 58.364 58.200 0.133 0.000 1.031 529 S CB 2.117 65.395 63.200 0.129 0.000 0.892 529 S HN 0.811 nan 8.310 nan 0.000 0.529 530 V N 2.758 122.737 119.914 0.108 0.000 2.531 530 V HA 0.437 4.557 4.120 0.000 0.000 0.301 530 V C -0.261 175.850 176.094 0.028 0.000 1.034 530 V CA -0.622 61.716 62.300 0.063 0.000 0.865 530 V CB 1.675 33.493 31.823 -0.009 0.000 0.995 530 V HN 0.843 nan 8.190 nan 0.000 0.424 531 Q N 4.046 123.843 119.800 -0.005 0.000 2.337 531 Q HA 0.739 5.080 4.340 0.000 0.000 0.266 531 Q C -1.571 174.365 176.000 -0.106 0.000 1.023 531 Q CA -0.628 55.165 55.803 -0.017 0.000 0.829 531 Q CB 2.118 30.870 28.738 0.023 0.000 1.306 531 Q HN 0.752 nan 8.270 nan 0.000 0.449 532 I N 3.497 124.000 120.570 -0.111 0.000 2.439 532 I HA 0.340 4.511 4.170 0.000 0.000 0.285 532 I C -1.115 174.831 176.117 -0.285 0.000 1.021 532 I CA -0.960 60.176 61.300 -0.273 0.000 1.091 532 I CB 1.759 39.586 38.000 -0.287 0.000 1.242 532 I HN 0.500 nan 8.210 nan 0.000 0.439 533 N N 6.304 124.800 118.700 -0.341 0.000 2.469 533 N HA 0.420 5.161 4.740 0.000 0.000 0.253 533 N C -0.889 174.371 175.510 -0.418 0.000 0.970 533 N CA -0.283 52.660 53.050 -0.178 0.000 0.940 533 N CB 0.827 39.340 38.487 0.043 0.000 1.128 533 N HN 0.272 nan 8.380 nan 0.000 0.503 534 F N 1.611 121.489 119.950 -0.119 0.000 2.412 534 F HA 0.254 4.782 4.527 0.000 0.000 0.348 534 F C 1.550 177.312 175.800 -0.063 0.000 1.102 534 F CA -0.386 57.501 58.000 -0.189 0.000 1.196 534 F CB 0.499 39.429 39.000 -0.116 0.000 1.144 534 F HN 0.498 nan 8.300 nan 0.000 0.541 535 F N 0.198 120.248 119.950 0.167 0.000 2.053 535 F HA -0.189 4.338 4.527 0.001 0.000 0.292 535 F C 2.394 178.159 175.800 -0.057 0.000 1.125 535 F CA 0.409 58.474 58.000 0.108 0.000 1.193 535 F CB -0.283 38.782 39.000 0.109 0.000 0.996 535 F HN 0.453 nan 8.300 nan 0.000 0.470 536 Q N 0.913 120.813 119.800 0.167 0.000 1.943 536 Q HA -0.268 4.073 4.340 0.000 0.000 0.213 536 Q C 1.596 177.457 176.000 -0.231 0.000 1.017 536 Q CA 2.442 58.235 55.803 -0.016 0.000 0.874 536 Q CB -0.859 27.887 28.738 0.014 0.000 0.960 536 Q HN 0.538 nan 8.270 nan 0.000 0.417 537 D N -2.325 117.973 120.400 -0.169 0.000 2.339 537 D HA -0.050 4.590 4.640 0.000 0.000 0.217 537 D C -0.208 176.014 176.300 -0.130 0.000 1.050 537 D CA 0.165 54.057 54.000 -0.181 0.000 0.856 537 D CB -0.154 40.603 40.800 -0.071 0.000 0.922 537 D HN 0.306 nan 8.370 nan 0.000 0.518 538 H N -0.582 118.575 119.070 0.144 0.000 2.936 538 H HA -0.143 4.414 4.556 0.000 0.000 0.276 538 H C -0.230 175.157 175.328 0.099 0.000 1.216 538 H CA 1.020 57.150 56.048 0.137 0.000 1.132 538 H CB -2.847 26.973 29.762 0.097 0.000 1.303 538 H HN 0.476 nan 8.280 nan 0.000 0.370 539 T N -0.935 113.723 114.554 0.173 0.000 2.909 539 T HA 0.661 5.011 4.350 0.000 0.000 0.289 539 T C 0.398 175.253 174.700 0.259 0.000 1.005 539 T CA -0.758 61.399 62.100 0.094 0.000 1.084 539 T CB 2.702 71.592 68.868 0.036 0.000 0.975 539 T HN 0.258 nan 8.240 nan 0.000 0.509 540 K N 1.594 122.067 120.400 0.122 0.000 2.385 540 K HA 0.661 4.981 4.320 0.000 0.000 0.248 540 K C -1.092 175.613 176.600 0.174 0.000 0.955 540 K CA -0.884 55.505 56.287 0.170 0.000 0.816 540 K CB 2.369 34.901 32.500 0.052 0.000 1.250 540 K HN 0.485 nan 8.250 nan 0.000 0.434 541 L N 3.190 124.526 121.223 0.188 0.000 2.386 541 L HA 0.582 4.923 4.340 0.000 0.000 0.271 541 L C -0.942 175.960 176.870 0.053 0.000 0.993 541 L CA -0.893 54.042 54.840 0.159 0.000 0.819 541 L CB 1.701 43.900 42.059 0.232 0.000 1.294 541 L HN 0.519 nan 8.230 nan 0.000 0.414 542 I N 4.405 124.983 120.570 0.014 0.000 2.476 542 I HA 0.345 4.515 4.170 0.000 0.000 0.281 542 I C -0.893 175.247 176.117 0.038 0.000 1.040 542 I CA -0.287 61.025 61.300 0.021 0.000 1.094 542 I CB 1.739 39.730 38.000 -0.015 0.000 1.219 542 I HN 0.334 nan 8.210 nan 0.000 0.450 543 L N 5.926 127.181 121.223 0.053 0.000 2.322 543 L HA 0.612 4.952 4.340 0.000 0.000 0.279 543 L C -0.482 176.426 176.870 0.063 0.000 1.036 543 L CA -0.490 54.382 54.840 0.053 0.000 0.807 543 L CB 1.952 44.037 42.059 0.044 0.000 1.226 543 L HN 0.604 nan 8.230 nan 0.000 0.433 544 C N 4.740 124.074 119.300 0.056 0.000 2.446 544 C HA 0.572 5.032 4.460 0.000 0.000 0.329 544 C C -1.748 173.260 174.990 0.029 0.000 1.166 544 C CA -1.229 57.820 59.018 0.051 0.000 1.341 544 C CB 1.831 29.603 27.740 0.055 0.000 1.970 544 C HN 0.717 nan 8.230 nan 0.000 0.452 545 P HA 0.060 nan 4.420 nan 0.000 0.245 545 P C 1.274 178.541 177.300 -0.055 0.000 1.203 545 P CA 0.715 63.816 63.100 0.000 0.000 0.792 545 P CB 0.305 32.028 31.700 0.039 0.000 0.997 546 L N -0.964 120.199 121.223 -0.100 0.000 2.095 546 L HA 0.028 4.368 4.340 0.000 0.000 0.204 546 L C 2.512 179.355 176.870 -0.044 0.000 1.080 546 L CA 1.191 55.959 54.840 -0.121 0.000 0.759 546 L CB -0.717 41.257 42.059 -0.141 0.000 0.914 546 L HN -0.105 nan 8.230 nan 0.000 0.439 547 M N -0.552 119.038 119.600 -0.017 0.000 2.541 547 M HA 0.181 4.661 4.480 0.000 0.000 0.252 547 M C 1.117 177.426 176.300 0.014 0.000 1.125 547 M CA 0.393 55.696 55.300 0.005 0.000 1.091 547 M CB -0.566 32.044 32.600 0.018 0.000 1.420 547 M HN 0.249 nan 8.290 nan 0.000 0.486 548 A N 1.545 124.372 122.820 0.012 0.000 2.519 548 A HA 0.035 4.355 4.320 0.000 0.000 0.297 548 A C 0.448 178.054 177.584 0.035 0.000 1.472 548 A CA 0.766 52.817 52.037 0.023 0.000 0.739 548 A CB -1.944 17.069 19.000 0.023 0.000 1.096 548 A HN 0.670 nan 8.150 nan 0.000 0.414 549 A N -1.175 121.668 122.820 0.039 0.000 2.524 549 A HA 1.007 5.327 4.320 0.000 0.000 0.286 549 A C -0.129 177.489 177.584 0.056 0.000 1.203 549 A CA -0.027 52.041 52.037 0.052 0.000 0.736 549 A CB 1.616 20.643 19.000 0.045 0.000 1.322 549 A HN 1.998 nan 8.150 nan 0.000 0.424 550 V N -0.487 119.470 119.914 0.073 0.000 2.851 550 V HA 0.694 4.814 4.120 0.000 0.000 0.307 550 V C -1.104 175.026 176.094 0.059 0.000 1.129 550 V CA -0.058 62.285 62.300 0.072 0.000 0.932 550 V CB 2.294 34.169 31.823 0.088 0.000 1.024 550 V HN 1.015 nan 8.190 nan 0.000 0.426 551 T N 6.227 120.762 114.554 -0.031 0.000 2.786 551 T HA 0.491 4.841 4.350 0.000 0.000 0.283 551 T C -1.571 173.027 174.700 -0.170 0.000 0.992 551 T CA -0.033 61.936 62.100 -0.218 0.000 0.954 551 T CB 0.791 69.383 68.868 -0.459 0.000 0.934 551 T HN 0.610 nan 8.240 nan 0.000 0.440 552 Y N 4.748 124.892 120.300 -0.260 0.000 2.328 552 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 552 Y C -0.864 174.877 175.900 -0.266 0.000 0.966 552 Y CA -1.639 56.362 58.100 -0.164 0.000 1.136 552 Y CB 0.486 38.970 38.460 0.039 0.000 1.170 552 Y HN 0.556 nan 8.280 nan 0.000 0.470 553 I N 7.152 127.318 120.570 -0.674 0.000 2.312 553 I HA 0.198 4.368 4.170 0.000 0.000 0.290 553 I C -0.396 175.226 176.117 -0.824 0.000 1.008 553 I CA -0.664 60.275 61.300 -0.602 0.000 1.226 553 I CB 0.849 38.654 38.000 -0.325 0.000 1.371 553 I HN 0.668 nan 8.210 nan 0.000 0.468 554 D N 5.360 125.347 120.400 -0.688 0.000 2.506 554 D HA 0.062 4.702 4.640 0.000 0.000 0.272 554 D C 0.943 177.132 176.300 -0.185 0.000 1.214 554 D CA -0.520 53.177 54.000 -0.506 0.000 1.067 554 D CB 0.482 41.113 40.800 -0.281 0.000 1.117 554 D HN 0.524 nan 8.370 nan 0.000 0.578 555 E N -0.344 119.808 120.200 -0.079 0.000 2.478 555 E HA -0.159 4.191 4.350 0.000 0.000 0.198 555 E C 0.773 177.379 176.600 0.009 0.000 1.046 555 E CA 0.744 57.145 56.400 0.002 0.000 0.870 555 E CB -0.335 29.377 29.700 0.020 0.000 0.818 555 E HN 0.499 nan 8.360 nan 0.000 0.527 556 K N 0.468 120.858 120.400 -0.017 0.000 2.374 556 K HA 0.205 4.526 4.320 0.000 0.000 0.196 556 K C 0.119 176.714 176.600 -0.008 0.000 1.023 556 K CA -0.169 56.116 56.287 -0.004 0.000 1.103 556 K CB 0.391 32.889 32.500 -0.003 0.000 0.848 556 K HN -0.031 nan 8.250 nan 0.000 0.528 557 R N 1.083 121.568 120.500 -0.025 0.000 3.878 557 R HA -0.125 4.215 4.340 0.000 0.000 0.330 557 R C -0.896 175.404 176.300 -0.000 0.000 1.186 557 R CA 0.594 56.685 56.100 -0.014 0.000 0.885 557 R CB -1.814 28.492 30.300 0.010 0.000 1.377 557 R HN 0.259 nan 8.270 nan 0.000 0.523 558 D N 0.126 120.511 120.400 -0.025 0.000 2.382 558 D HA 0.146 4.787 4.640 0.000 0.000 0.240 558 D C -0.302 176.014 176.300 0.026 0.000 1.146 558 D CA 0.580 54.584 54.000 0.007 0.000 0.897 558 D CB 0.430 41.228 40.800 -0.004 0.000 1.197 558 D HN 0.044 nan 8.370 nan 0.000 0.432 559 F N 1.309 121.186 119.950 -0.122 0.000 2.539 559 F HA 0.414 4.941 4.527 0.000 0.000 0.328 559 F C -0.399 175.312 175.800 -0.147 0.000 1.148 559 F CA -0.725 57.180 58.000 -0.158 0.000 0.940 559 F CB 1.005 39.899 39.000 -0.176 0.000 1.194 559 F HN 0.094 nan 8.300 nan 0.000 0.438 560 R N 2.473 122.850 120.500 -0.205 0.000 2.771 560 R HA 0.621 4.961 4.340 0.000 0.000 0.274 560 R C -1.360 174.670 176.300 -0.450 0.000 0.987 560 R CA -0.855 55.096 56.100 -0.248 0.000 0.908 560 R CB 2.592 32.732 30.300 -0.267 0.000 1.213 560 R HN 0.531 nan 8.270 nan 0.000 0.468 561 T N 2.332 116.590 114.554 -0.492 0.000 2.812 561 T HA 0.507 4.857 4.350 0.000 0.000 0.282 561 T C -1.355 173.033 174.700 -0.520 0.000 0.990 561 T CA -0.541 61.331 62.100 -0.379 0.000 0.960 561 T CB 0.523 69.312 68.868 -0.132 0.000 0.948 561 T HN 0.283 nan 8.240 nan 0.000 0.438 562 Y N 0.822 121.116 120.300 -0.010 0.000 2.485 562 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 562 Y C 0.469 176.371 175.900 0.003 0.000 0.998 562 Y CA -1.433 56.665 58.100 -0.004 0.000 1.059 562 Y CB 1.441 39.896 38.460 -0.009 0.000 1.234 562 Y HN 0.426 nan 8.280 nan 0.000 0.461 563 R N 2.633 123.232 120.500 0.164 0.000 2.202 563 R HA 0.331 4.671 4.340 0.000 0.000 0.334 563 R C 0.370 176.733 176.300 0.105 0.000 1.036 563 R CA -0.138 56.025 56.100 0.105 0.000 0.878 563 R CB 0.353 30.701 30.300 0.080 0.000 1.067 563 R HN 0.977 nan 8.270 nan 0.000 0.457 564 L N 2.595 123.864 121.223 0.077 0.000 2.030 564 L HA -0.385 3.955 4.340 0.000 0.000 0.222 564 L C 2.436 179.331 176.870 0.042 0.000 1.082 564 L CA 2.221 57.090 54.840 0.049 0.000 0.785 564 L CB -0.734 41.346 42.059 0.033 0.000 0.895 564 L HN 0.790 nan 8.230 nan 0.000 0.439 565 S N 0.302 116.030 115.700 0.045 0.000 2.365 565 S HA -0.227 4.243 4.470 0.000 0.000 0.225 565 S C 1.911 176.545 174.600 0.057 0.000 1.039 565 S CA 1.632 59.855 58.200 0.038 0.000 1.033 565 S CB -1.019 62.204 63.200 0.039 0.000 0.887 565 S HN 0.419 nan 8.310 nan 0.000 0.447 566 L N 0.699 121.988 121.223 0.109 0.000 2.083 566 L HA 0.029 4.370 4.340 0.000 0.000 0.209 566 L C 2.585 179.576 176.870 0.201 0.000 1.083 566 L CA 1.003 55.968 54.840 0.207 0.000 0.752 566 L CB -0.765 41.450 42.059 0.260 0.000 0.899 566 L HN 0.267 nan 8.230 nan 0.000 0.433 567 L N -0.185 121.106 121.223 0.113 0.000 2.450 567 L HA -0.174 4.167 4.340 0.000 0.000 0.224 567 L C 2.444 179.315 176.870 0.001 0.000 1.149 567 L CA 0.869 55.731 54.840 0.037 0.000 0.816 567 L CB -0.259 41.774 42.059 -0.043 0.000 0.932 567 L HN 0.340 nan 8.230 nan 0.000 0.449 568 E N -0.538 119.663 120.200 0.002 0.000 2.318 568 E HA -0.109 4.241 4.350 0.000 0.000 0.193 568 E C 1.647 178.208 176.600 -0.065 0.000 0.998 568 E CA 0.344 56.722 56.400 -0.038 0.000 0.859 568 E CB 0.408 30.086 29.700 -0.036 0.000 0.812 568 E HN 0.564 nan 8.360 nan 0.000 0.492 569 E N -0.466 119.684 120.200 -0.082 0.000 2.065 569 E HA -0.085 4.266 4.350 0.000 0.000 0.191 569 E C 1.602 178.031 176.600 -0.285 0.000 0.960 569 E CA 0.528 56.785 56.400 -0.238 0.000 0.824 569 E CB -0.289 29.163 29.700 -0.413 0.000 0.793 569 E HN 0.314 nan 8.360 nan 0.000 0.459 570 Y N 1.372 121.660 120.300 -0.019 0.000 2.516 570 Y HA 0.140 4.690 4.550 0.000 0.000 0.291 570 Y C 1.478 177.355 175.900 -0.038 0.000 1.131 570 Y CA 0.669 58.758 58.100 -0.019 0.000 1.281 570 Y CB 0.059 38.517 38.460 -0.003 0.000 1.013 570 Y HN 0.199 nan 8.280 nan 0.000 0.554 571 G N -0.355 108.481 108.800 0.061 0.000 2.760 571 G HA2 -0.092 3.868 3.960 0.000 0.000 0.246 571 G HA3 -0.092 3.868 3.960 0.000 0.000 0.246 571 G C -0.540 174.330 174.900 -0.049 0.000 1.359 571 G CA -0.997 44.097 45.100 -0.011 0.000 0.861 571 G HN 0.877 nan 8.290 nan 0.000 0.541 572 C N -2.277 116.964 119.300 -0.099 0.000 3.314 572 C HA 0.862 5.322 4.460 0.000 0.000 0.344 572 C C 1.282 176.189 174.990 -0.139 0.000 1.461 572 C CA -0.240 58.678 59.018 -0.167 0.000 1.249 572 C CB 0.847 28.413 27.740 -0.290 0.000 1.632 572 C HN 2.542 nan 8.230 nan 0.000 0.452 573 C N 1.040 120.245 119.300 -0.157 0.000 2.640 573 C HA 0.464 4.925 4.460 0.000 0.000 0.330 573 C C 1.886 176.797 174.990 -0.132 0.000 1.416 573 C CA 0.192 59.139 59.018 -0.118 0.000 2.396 573 C CB -0.097 27.587 27.740 -0.094 0.000 2.330 573 C HN 1.239 nan 8.230 nan 0.000 0.704 574 K N 0.105 120.444 120.400 -0.101 0.000 2.103 574 K HA -0.096 4.224 4.320 0.000 0.000 0.204 574 K C 1.878 178.403 176.600 -0.125 0.000 1.052 574 K CA 2.073 58.302 56.287 -0.098 0.000 0.945 574 K CB -0.083 32.375 32.500 -0.069 0.000 0.722 574 K HN 0.796 nan 8.250 nan 0.000 0.443 575 E N 0.547 120.665 120.200 -0.136 0.000 2.230 575 E HA -0.111 4.239 4.350 0.000 0.000 0.192 575 E C 1.526 177.949 176.600 -0.294 0.000 0.987 575 E CA 0.341 56.640 56.400 -0.169 0.000 0.841 575 E CB 0.009 29.646 29.700 -0.104 0.000 0.783 575 E HN 0.146 nan 8.360 nan 0.000 0.481 576 L N 0.282 121.285 121.223 -0.367 0.000 2.179 576 L HA 0.160 4.500 4.340 0.000 0.000 0.208 576 L C 1.970 178.624 176.870 -0.359 0.000 1.096 576 L CA 1.504 56.007 54.840 -0.561 0.000 0.779 576 L CB -0.659 41.041 42.059 -0.599 0.000 0.922 576 L HN 0.082 nan 8.230 nan 0.000 0.443 577 A N -0.629 122.041 122.820 -0.249 0.000 1.902 577 A HA -0.192 4.129 4.320 0.000 0.000 0.217 577 A C 2.459 179.969 177.584 -0.123 0.000 1.181 577 A CA 1.965 53.901 52.037 -0.169 0.000 0.623 577 A CB -1.048 17.872 19.000 -0.133 0.000 0.818 577 A HN 0.641 nan 8.150 nan 0.000 0.443 578 S N -0.390 115.234 115.700 -0.126 0.000 2.406 578 S HA -0.126 4.344 4.470 0.000 0.000 0.228 578 S C 1.985 176.557 174.600 -0.048 0.000 1.020 578 S CA 1.100 59.254 58.200 -0.077 0.000 0.965 578 S CB -0.365 62.779 63.200 -0.093 0.000 0.798 578 S HN 0.575 nan 8.310 nan 0.000 0.488 579 R N 0.794 121.214 120.500 -0.133 0.000 2.075 579 R HA 0.218 4.558 4.340 0.000 0.000 0.232 579 R C 2.301 178.652 176.300 0.086 0.000 1.126 579 R CA 1.380 57.432 56.100 -0.080 0.000 0.963 579 R CB -0.556 29.587 30.300 -0.261 0.000 0.858 579 R HN 0.395 nan 8.270 nan 0.000 0.435 580 L N -0.179 121.034 121.223 -0.017 0.000 2.201 580 L HA -0.126 4.214 4.340 0.000 0.000 0.212 580 L C 2.541 179.436 176.870 0.042 0.000 1.105 580 L CA 1.112 55.956 54.840 0.007 0.000 0.775 580 L CB -0.253 41.770 42.059 -0.059 0.000 0.913 580 L HN 0.152 nan 8.230 nan 0.000 0.440 581 R N -1.137 119.389 120.500 0.044 0.000 2.090 581 R HA -0.184 4.156 4.340 0.000 0.000 0.228 581 R C 2.271 178.635 176.300 0.107 0.000 1.110 581 R CA 1.250 57.383 56.100 0.056 0.000 0.973 581 R CB -0.174 30.150 30.300 0.040 0.000 0.869 581 R HN 0.239 nan 8.270 nan 0.000 0.440 582 Y N 0.337 120.668 120.300 0.051 0.000 2.373 582 Y HA -0.057 4.493 4.550 0.000 0.000 0.293 582 Y C 1.956 177.911 175.900 0.092 0.000 1.129 582 Y CA 1.019 59.178 58.100 0.099 0.000 1.226 582 Y CB -0.072 38.505 38.460 0.195 0.000 1.000 582 Y HN 0.073 nan 8.280 nan 0.000 0.549 583 A N 0.519 123.432 122.820 0.154 0.000 1.930 583 A HA -0.156 4.164 4.320 0.000 0.000 0.217 583 A C 2.371 179.941 177.584 -0.023 0.000 1.175 583 A CA 1.441 53.514 52.037 0.060 0.000 0.627 583 A CB -0.639 18.416 19.000 0.092 0.000 0.815 583 A HN 0.398 nan 8.150 nan 0.000 0.443 584 R N -0.271 120.222 120.500 -0.011 0.000 2.092 584 R HA -0.100 4.241 4.340 0.000 0.000 0.231 584 R C 1.810 178.073 176.300 -0.062 0.000 1.119 584 R CA 2.017 58.107 56.100 -0.018 0.000 0.970 584 R CB -0.881 29.430 30.300 0.017 0.000 0.864 584 R HN 0.463 nan 8.270 nan 0.000 0.440 585 T N 1.209 115.693 114.554 -0.117 0.000 2.915 585 T HA -0.065 4.285 4.350 0.000 0.000 0.269 585 T C 1.758 176.346 174.700 -0.186 0.000 1.071 585 T CA 1.068 63.065 62.100 -0.171 0.000 1.132 585 T CB 0.014 68.723 68.868 -0.266 0.000 0.878 585 T HN 0.133 nan 8.240 nan 0.000 0.479 586 M N 0.513 119.993 119.600 -0.200 0.000 2.287 586 M HA 0.089 4.569 4.480 0.000 0.000 0.266 586 M C 2.429 178.723 176.300 -0.010 0.000 1.079 586 M CA 0.808 56.064 55.300 -0.074 0.000 1.146 586 M CB -1.142 31.391 32.600 -0.111 0.000 1.374 586 M HN 0.120 nan 8.290 nan 0.000 0.435 587 V N 0.767 120.650 119.914 -0.052 0.000 2.343 587 V HA -0.252 3.868 4.120 0.000 0.000 0.247 587 V C 2.027 178.088 176.094 -0.055 0.000 1.051 587 V CA 1.659 63.925 62.300 -0.057 0.000 1.036 587 V CB -0.735 31.057 31.823 -0.051 0.000 0.654 587 V HN 0.350 nan 8.190 nan 0.000 0.451 588 D N 0.188 120.553 120.400 -0.058 0.000 2.104 588 D HA -0.185 4.456 4.640 0.000 0.000 0.194 588 D C 2.265 178.521 176.300 -0.074 0.000 0.994 588 D CA 1.372 55.333 54.000 -0.065 0.000 0.830 588 D CB -0.161 40.597 40.800 -0.070 0.000 0.959 588 D HN 0.418 nan 8.370 nan 0.000 0.452 589 K N 0.263 120.615 120.400 -0.080 0.000 2.063 589 K HA -0.091 4.230 4.320 0.000 0.000 0.208 589 K C 2.381 178.922 176.600 -0.098 0.000 1.048 589 K CA 0.551 56.761 56.287 -0.129 0.000 0.928 589 K CB -0.220 32.160 32.500 -0.200 0.000 0.713 589 K HN 0.169 nan 8.250 nan 0.000 0.442 590 L N 0.760 121.975 121.223 -0.012 0.000 2.131 590 L HA -0.181 4.159 4.340 0.000 0.000 0.210 590 L C 2.242 179.082 176.870 -0.049 0.000 1.092 590 L CA 0.881 55.716 54.840 -0.008 0.000 0.759 590 L CB -0.208 41.812 42.059 -0.065 0.000 0.903 590 L HN 0.191 nan 8.230 nan 0.000 0.435 591 L N -0.963 120.224 121.223 -0.059 0.000 2.209 591 L HA -0.085 4.255 4.340 0.000 0.000 0.207 591 L C 2.557 179.397 176.870 -0.050 0.000 1.094 591 L CA 0.988 55.797 54.840 -0.051 0.000 0.790 591 L CB -0.195 41.834 42.059 -0.050 0.000 0.932 591 L HN 0.304 nan 8.230 nan 0.000 0.447 592 S N -2.084 113.577 115.700 -0.066 0.000 2.607 592 S HA 0.080 4.550 4.470 0.000 0.000 0.224 592 S C 0.897 175.453 174.600 -0.074 0.000 0.969 592 S CA -0.321 57.837 58.200 -0.070 0.000 0.927 592 S CB -0.112 63.037 63.200 -0.085 0.000 0.772 592 S HN 0.189 nan 8.310 nan 0.000 0.533 593 S N 0.000 115.658 115.700 -0.069 0.000 2.498 593 S HA 0.000 4.470 4.470 0.000 0.000 0.327 593 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 593 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517