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 1umw_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 DELARLPYLR TWFRTRSAII DATA SEQUENCE LHLSNGSVQI NFFQDHTKLI LCPLMAAVTY IDEKRDFRTY RLSLLEEYGC DATA SEQUENCE CKELASRLRY ARTMVDKLLS SRS 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 56.083 56.048 0.058 0.000 1.023 373 H CB 0.000 29.787 29.762 0.042 0.000 1.292 374 L N 0.375 121.609 121.223 0.017 0.000 2.046 374 L HA -0.135 4.179 4.340 -0.044 0.000 0.208 374 L C 2.758 179.614 176.870 -0.023 0.000 1.077 374 L CA 2.091 56.905 54.840 -0.044 0.000 0.747 374 L CB -0.533 41.476 42.059 -0.085 0.000 0.896 374 L HN 0.723 nan 8.230 nan 0.000 0.432 375 S N -0.357 115.339 115.700 -0.007 0.000 2.359 375 S HA -0.203 4.241 4.470 -0.044 0.000 0.224 375 S C 1.578 176.179 174.600 0.003 0.000 1.035 375 S CA 1.558 59.754 58.200 -0.006 0.000 1.018 375 S CB -0.180 63.019 63.200 -0.001 0.000 0.876 375 S HN 0.420 nan 8.310 nan 0.000 0.448 376 D N 0.791 121.198 120.400 0.012 0.000 2.117 376 D HA -0.100 4.514 4.640 -0.044 0.000 0.197 376 D C 1.861 178.174 176.300 0.022 0.000 0.987 376 D CA 0.930 54.941 54.000 0.019 0.000 0.829 376 D CB -0.383 40.432 40.800 0.025 0.000 0.961 376 D HN 0.385 nan 8.370 nan 0.000 0.460 377 M N 0.068 119.677 119.600 0.015 0.000 2.117 377 M HA -0.170 4.283 4.480 -0.044 0.000 0.262 377 M C 2.000 178.310 176.300 0.017 0.000 1.065 377 M CA 1.055 56.364 55.300 0.015 0.000 1.114 377 M CB 0.024 32.623 32.600 -0.001 0.000 1.361 377 M HN 0.042 nan 8.290 nan 0.000 0.408 378 L N 0.845 122.072 121.223 0.007 0.000 2.046 378 L HA -0.238 4.075 4.340 -0.044 0.000 0.208 378 L C 2.176 179.076 176.870 0.049 0.000 1.077 378 L CA 1.976 56.825 54.840 0.015 0.000 0.747 378 L CB -0.787 41.267 42.059 -0.009 0.000 0.896 378 L HN 0.418 nan 8.230 nan 0.000 0.432 379 Q N -1.010 118.815 119.800 0.042 0.000 2.084 379 Q HA -0.260 4.054 4.340 -0.044 0.000 0.202 379 Q C 2.230 178.279 176.000 0.081 0.000 0.978 379 Q CA 2.031 57.874 55.803 0.068 0.000 0.844 379 Q CB -0.253 28.511 28.738 0.043 0.000 0.898 379 Q HN 0.664 nan 8.270 nan 0.000 0.426 380 Q N 0.369 120.201 119.800 0.053 0.000 2.084 380 Q HA -0.119 4.195 4.340 -0.044 0.000 0.202 380 Q C 2.146 178.168 176.000 0.037 0.000 0.978 380 Q CA 1.064 56.892 55.803 0.042 0.000 0.844 380 Q CB -0.041 28.719 28.738 0.038 0.000 0.898 380 Q HN 0.358 nan 8.270 nan 0.000 0.426 381 L N -0.610 120.641 121.223 0.046 0.000 2.056 381 L HA -0.192 4.122 4.340 -0.044 0.000 0.207 381 L C 2.487 179.381 176.870 0.041 0.000 1.078 381 L CA 1.279 56.141 54.840 0.037 0.000 0.749 381 L CB -0.432 41.651 42.059 0.040 0.000 0.901 381 L HN 0.329 nan 8.230 nan 0.000 0.433 382 H N -0.708 118.357 119.070 -0.008 0.000 2.352 382 H HA -0.189 4.340 4.556 -0.044 0.000 0.299 382 H C 2.497 177.818 175.328 -0.010 0.000 1.097 382 H CA 1.869 57.910 56.048 -0.011 0.000 1.311 382 H CB 0.012 29.766 29.762 -0.012 0.000 1.377 382 H HN 0.168 nan 8.280 nan 0.000 0.504 383 S N -1.039 114.604 115.700 -0.095 0.000 2.356 383 S HA -0.150 4.294 4.470 -0.044 0.000 0.223 383 S C 2.345 176.860 174.600 -0.143 0.000 1.032 383 S CA 1.316 59.434 58.200 -0.137 0.000 1.005 383 S CB -0.894 62.292 63.200 -0.023 0.000 0.867 383 S HN 0.376 nan 8.310 nan 0.000 0.449 384 V N 2.254 122.116 119.914 -0.086 0.000 2.427 384 V HA -0.092 4.002 4.120 -0.044 0.000 0.248 384 V C 1.928 177.962 176.094 -0.099 0.000 1.051 384 V CA 2.256 64.511 62.300 -0.075 0.000 1.048 384 V CB -0.888 30.909 31.823 -0.042 0.000 0.666 384 V HN 0.488 nan 8.190 nan 0.000 0.456 385 N N 1.195 119.829 118.700 -0.109 0.000 2.188 385 N HA -0.045 4.669 4.740 -0.044 0.000 0.184 385 N C 1.820 177.249 175.510 -0.135 0.000 1.018 385 N CA 1.680 54.671 53.050 -0.099 0.000 0.858 385 N CB -0.678 37.772 38.487 -0.061 0.000 0.989 385 N HN 0.587 nan 8.380 nan 0.000 0.426 386 A N 0.520 123.194 122.820 -0.242 0.000 2.067 386 A HA -0.086 4.208 4.320 -0.044 0.000 0.219 386 A C 2.170 179.666 177.584 -0.146 0.000 1.158 386 A CA 1.605 53.497 52.037 -0.242 0.000 0.661 386 A CB -0.550 18.179 19.000 -0.450 0.000 0.801 386 A HN 0.415 nan 8.150 nan 0.000 0.452 387 S N -0.705 114.917 115.700 -0.130 0.000 2.603 387 S HA 0.050 4.494 4.470 -0.044 0.000 0.220 387 S C 0.571 175.126 174.600 -0.075 0.000 0.967 387 S CA 0.461 58.605 58.200 -0.093 0.000 0.920 387 S CB -0.550 62.597 63.200 -0.087 0.000 0.773 387 S HN 0.499 nan 8.310 nan 0.000 0.529 388 K N 1.299 121.654 120.400 -0.074 0.000 3.689 388 K HA -0.097 4.197 4.320 -0.044 0.000 0.276 388 K C -2.048 174.517 176.600 -0.058 0.000 0.932 388 K CA 0.588 56.840 56.287 -0.059 0.000 0.758 388 K CB -1.335 31.136 32.500 -0.049 0.000 1.500 388 K HN 0.436 nan 8.250 nan 0.000 0.448 389 P HA -0.202 nan 4.420 nan 0.000 0.222 389 P C 1.005 178.270 177.300 -0.058 0.000 1.147 389 P CA 1.640 64.702 63.100 -0.063 0.000 0.790 389 P CB 0.193 31.848 31.700 -0.075 0.000 0.780 390 S N -1.439 114.225 115.700 -0.059 0.000 2.575 390 S HA 0.103 4.547 4.470 -0.044 0.000 0.215 390 S C 1.028 175.604 174.600 -0.040 0.000 0.966 390 S CA -0.182 57.986 58.200 -0.053 0.000 0.911 390 S CB -0.586 62.578 63.200 -0.060 0.000 0.780 390 S HN 0.139 nan 8.310 nan 0.000 0.514 391 E N 1.572 121.749 120.200 -0.039 0.000 2.411 391 E HA 0.263 4.587 4.350 -0.044 0.000 0.228 391 E C -0.241 176.341 176.600 -0.029 0.000 1.169 391 E CA -0.362 56.019 56.400 -0.032 0.000 1.421 391 E CB 0.396 30.077 29.700 -0.032 0.000 1.333 391 E HN 0.274 nan 8.360 nan 0.000 0.434 392 R N -0.758 119.725 120.500 -0.028 0.000 2.720 392 R HA 0.321 4.634 4.340 -0.044 0.000 0.272 392 R C 1.201 177.491 176.300 -0.017 0.000 0.991 392 R CA -0.412 55.673 56.100 -0.024 0.000 1.010 392 R CB 1.104 31.390 30.300 -0.024 0.000 1.141 392 R HN 0.230 nan 8.270 nan 0.000 0.494 393 G N 0.582 109.373 108.800 -0.014 0.000 2.408 393 G HA2 -0.085 3.849 3.960 -0.044 0.000 0.217 393 G HA3 -0.085 3.849 3.960 -0.044 0.000 0.217 393 G C 0.110 175.008 174.900 -0.004 0.000 1.150 393 G CA 0.635 45.730 45.100 -0.009 0.000 0.776 393 G HN 0.325 nan 8.290 nan 0.000 0.542 394 L N 0.631 121.855 121.223 0.001 0.000 2.409 394 L HA 0.650 4.964 4.340 -0.044 0.000 0.272 394 L C -0.910 175.971 176.870 0.018 0.000 0.980 394 L CA -0.839 54.007 54.840 0.010 0.000 0.826 394 L CB 2.438 44.508 42.059 0.017 0.000 1.268 394 L HN -0.137 nan 8.230 nan 0.000 0.407 395 V N 5.791 125.714 119.914 0.015 0.000 2.439 395 V HA 0.557 4.651 4.120 -0.044 0.000 0.282 395 V C 0.329 176.444 176.094 0.034 0.000 1.039 395 V CA -0.472 61.839 62.300 0.019 0.000 0.913 395 V CB 1.470 33.290 31.823 -0.005 0.000 0.983 395 V HN 0.702 nan 8.190 nan 0.000 0.460 396 R N 3.190 123.729 120.500 0.065 0.000 2.886 396 R HA 0.209 4.523 4.340 -0.044 0.000 0.306 396 R C 0.996 177.317 176.300 0.035 0.000 1.300 396 R CA -0.231 55.900 56.100 0.052 0.000 1.441 396 R CB 0.721 31.070 30.300 0.081 0.000 1.328 396 R HN 0.775 nan 8.270 nan 0.000 0.629 397 Q N 1.708 121.518 119.800 0.016 0.000 2.152 397 Q HA -0.222 4.091 4.340 -0.044 0.000 0.206 397 Q C 1.760 177.819 176.000 0.097 0.000 0.985 397 Q CA 1.998 57.797 55.803 -0.007 0.000 0.863 397 Q CB 0.347 29.049 28.738 -0.060 0.000 0.904 397 Q HN 0.430 nan 8.270 nan 0.000 0.422 398 E N 0.043 120.286 120.200 0.073 0.000 2.209 398 E HA -0.220 4.104 4.350 -0.044 0.000 0.196 398 E C 1.060 177.656 176.600 -0.008 0.000 0.993 398 E CA 1.027 57.468 56.400 0.068 0.000 0.819 398 E CB -0.188 29.518 29.700 0.009 0.000 0.745 398 E HN 0.416 nan 8.360 nan 0.000 0.477 399 E N 0.525 120.651 120.200 -0.123 0.000 2.482 399 E HA 0.070 4.394 4.350 -0.044 0.000 0.196 399 E C 1.363 177.837 176.600 -0.211 0.000 1.047 399 E CA 0.803 57.003 56.400 -0.334 0.000 0.869 399 E CB 0.263 29.432 29.700 -0.885 0.000 0.836 399 E HN 0.446 nan 8.360 nan 0.000 0.520 400 A N 0.690 123.530 122.820 0.034 0.000 2.348 400 A HA 0.054 4.348 4.320 -0.044 0.000 0.224 400 A C 0.668 178.397 177.584 0.241 0.000 1.227 400 A CA -0.215 51.932 52.037 0.183 0.000 0.885 400 A CB 0.095 19.238 19.000 0.240 0.000 0.933 400 A HN 0.031 nan 8.150 nan 0.000 0.506 401 E N 1.126 121.411 120.200 0.142 0.000 2.415 401 E HA 0.170 4.493 4.350 -0.044 0.000 0.263 401 E C -1.098 175.473 176.600 -0.050 0.000 0.995 401 E CA 0.162 56.523 56.400 -0.066 0.000 0.915 401 E CB 0.494 30.118 29.700 -0.128 0.000 0.951 401 E HN 0.179 nan 8.360 nan 0.000 0.449 402 D N 4.026 124.383 120.400 -0.071 0.000 2.381 402 D HA 0.168 4.782 4.640 -0.044 0.000 0.245 402 D C -2.201 174.079 176.300 -0.035 0.000 1.297 402 D CA -2.025 51.958 54.000 -0.028 0.000 0.931 402 D CB 1.260 42.067 40.800 0.013 0.000 1.334 402 D HN 0.079 nan 8.370 nan 0.000 0.535 403 P HA -0.014 nan 4.420 nan 0.000 0.222 403 P C 1.052 178.356 177.300 0.007 0.000 1.147 403 P CA 0.555 63.645 63.100 -0.016 0.000 0.790 403 P CB 0.328 32.018 31.700 -0.017 0.000 0.780 404 A N -1.471 121.352 122.820 0.005 0.000 2.209 404 A HA -0.098 4.196 4.320 -0.044 0.000 0.212 404 A C 1.787 179.383 177.584 0.020 0.000 1.158 404 A CA 0.928 52.974 52.037 0.014 0.000 0.742 404 A CB -1.404 17.603 19.000 0.012 0.000 0.790 404 A HN 0.247 nan 8.150 nan 0.000 0.472 405 C N -0.231 119.082 119.300 0.021 0.000 2.906 405 C HA 0.375 4.809 4.460 -0.044 0.000 0.274 405 C C 0.901 175.912 174.990 0.036 0.000 1.257 405 C CA -1.003 58.034 59.018 0.031 0.000 1.695 405 C CB -1.754 26.007 27.740 0.036 0.000 1.958 405 C HN 0.515 nan 8.230 nan 0.000 0.619 406 I N 3.496 124.085 120.570 0.032 0.000 2.845 406 I HA 0.035 4.179 4.170 -0.044 0.000 0.296 406 I C -1.936 174.221 176.117 0.065 0.000 1.216 406 I CA -0.700 60.622 61.300 0.037 0.000 1.438 406 I CB 0.240 38.265 38.000 0.042 0.000 1.342 406 I HN -0.015 nan 8.210 nan 0.000 0.577 407 P HA 0.135 nan 4.420 nan 0.000 0.272 407 P C 0.524 177.918 177.300 0.157 0.000 1.223 407 P CA -0.050 63.146 63.100 0.160 0.000 0.784 407 P CB 0.742 32.598 31.700 0.260 0.000 0.923 408 I N -0.166 120.406 120.570 0.003 0.000 2.406 408 I HA -0.032 4.112 4.170 -0.044 0.000 0.249 408 I C 0.571 176.322 176.117 -0.611 0.000 1.122 408 I CA 1.314 62.412 61.300 -0.337 0.000 1.431 408 I CB -0.171 37.538 38.000 -0.486 0.000 1.087 408 I HN 0.213 nan 8.210 nan 0.000 0.424 409 F N -0.956 119.017 119.950 0.038 0.000 2.576 409 F HA 0.473 4.972 4.527 -0.046 0.000 0.313 409 F C -0.738 175.132 175.800 0.117 0.000 1.078 409 F CA -0.953 56.984 58.000 -0.106 0.000 0.921 409 F CB 1.725 40.672 39.000 -0.088 0.000 1.232 409 F HN -0.051 nan 8.300 nan 0.000 0.459 410 W N 0.074 121.480 121.300 0.177 0.000 3.025 410 W HA 0.763 5.393 4.660 -0.050 0.000 0.343 410 W C -2.440 174.130 176.519 0.085 0.000 1.246 410 W CA -1.450 55.947 57.345 0.087 0.000 1.178 410 W CB 0.175 29.658 29.460 0.038 0.000 1.463 410 W HN 0.287 nan 8.180 nan 0.000 0.578 411 V N 2.743 122.821 119.914 0.274 0.000 2.455 411 V HA 0.125 4.219 4.120 -0.044 0.000 0.273 411 V C 0.467 176.759 176.094 0.329 0.000 1.045 411 V CA 0.390 62.812 62.300 0.202 0.000 0.976 411 V CB 0.779 32.673 31.823 0.119 0.000 0.993 411 V HN 0.817 nan 8.190 nan 0.000 0.475 412 S N 3.826 119.656 115.700 0.216 0.000 2.456 412 S HA 0.229 4.673 4.470 -0.044 0.000 0.224 412 S C 0.470 175.182 174.600 0.186 0.000 1.035 412 S CA 0.496 58.831 58.200 0.225 0.000 0.940 412 S CB 0.153 63.409 63.200 0.093 0.000 0.799 412 S HN 0.769 nan 8.310 nan 0.000 0.508 413 K N 0.348 120.857 120.400 0.183 0.000 2.551 413 K HA 0.422 4.716 4.320 -0.044 0.000 0.269 413 K C -1.661 175.073 176.600 0.223 0.000 0.949 413 K CA -0.855 55.494 56.287 0.104 0.000 0.849 413 K CB 2.136 34.663 32.500 0.045 0.000 1.411 413 K HN 0.291 nan 8.250 nan 0.000 0.432 414 W N -0.385 120.962 121.300 0.079 0.000 3.248 414 W HA 0.655 5.298 4.660 -0.028 0.000 0.311 414 W C -1.986 174.558 176.519 0.041 0.000 1.258 414 W CA -0.917 56.448 57.345 0.034 0.000 1.191 414 W CB 0.333 29.774 29.460 -0.033 0.000 1.389 414 W HN 0.224 nan 8.180 nan 0.000 0.561 415 V N 2.062 122.168 119.914 0.321 0.000 2.569 415 V HA 0.128 4.222 4.120 -0.044 0.000 0.301 415 V C -0.844 175.446 176.094 0.327 0.000 1.044 415 V CA -0.294 62.150 62.300 0.240 0.000 0.874 415 V CB 1.675 33.640 31.823 0.237 0.000 1.002 415 V HN 0.538 nan 8.190 nan 0.000 0.424 416 D N 2.981 123.586 120.400 0.341 0.000 2.468 416 D HA 0.164 4.778 4.640 -0.044 0.000 0.218 416 D C -0.387 176.068 176.300 0.258 0.000 1.155 416 D CA 0.051 54.189 54.000 0.231 0.000 0.924 416 D CB 0.383 41.334 40.800 0.252 0.000 1.029 416 D HN 0.628 nan 8.370 nan 0.000 0.515 417 Y N 1.961 122.438 120.300 0.295 0.000 2.774 417 Y HA 0.049 4.572 4.550 -0.045 0.000 0.305 417 Y C 1.746 177.833 175.900 0.310 0.000 1.067 417 Y CA -0.321 57.980 58.100 0.335 0.000 1.304 417 Y CB 0.392 39.173 38.460 0.534 0.000 1.209 417 Y HN 0.386 nan 8.280 nan 0.000 0.543 418 S N -2.244 113.725 115.700 0.449 0.000 2.603 418 S HA -0.136 4.308 4.470 -0.044 0.000 0.229 418 S C 1.429 176.200 174.600 0.286 0.000 0.972 418 S CA 0.946 59.392 58.200 0.409 0.000 0.935 418 S CB -0.053 63.464 63.200 0.529 0.000 0.769 418 S HN 0.480 nan 8.310 nan 0.000 0.536 419 D N 1.567 122.122 120.400 0.258 0.000 2.178 419 D HA 0.055 4.669 4.640 -0.044 0.000 0.202 419 D C 1.707 178.059 176.300 0.087 0.000 0.974 419 D CA 1.078 55.170 54.000 0.153 0.000 0.841 419 D CB 0.140 41.013 40.800 0.122 0.000 0.953 419 D HN 0.578 nan 8.370 nan 0.000 0.478 420 K N -2.718 117.724 120.400 0.070 0.000 2.603 420 K HA 0.119 4.413 4.320 -0.044 0.000 0.205 420 K C 0.992 177.334 176.600 -0.430 0.000 1.500 420 K CA -0.010 56.096 56.287 -0.301 0.000 1.059 420 K CB 0.828 32.947 32.500 -0.635 0.000 1.416 420 K HN 0.089 nan 8.250 nan 0.000 0.562 421 Y N -0.211 120.220 120.300 0.219 0.000 2.736 421 Y HA 0.370 4.894 4.550 -0.044 0.000 0.272 421 Y C 1.072 177.205 175.900 0.388 0.000 1.118 421 Y CA -0.002 58.255 58.100 0.262 0.000 1.248 421 Y CB 1.496 40.070 38.460 0.189 0.000 1.437 421 Y HN 0.128 nan 8.280 nan 0.000 0.481 422 G N 0.252 109.376 108.800 0.540 0.000 2.356 422 G HA2 0.195 4.129 3.960 -0.044 0.000 0.266 422 G HA3 0.195 4.129 3.960 -0.044 0.000 0.266 422 G C -2.374 172.673 174.900 0.245 0.000 1.312 422 G CA -0.975 44.351 45.100 0.377 0.000 0.922 422 G HN 0.055 nan 8.290 nan 0.000 0.480 423 L N 1.375 122.603 121.223 0.009 0.000 2.298 423 L HA 0.752 5.066 4.340 -0.044 0.000 0.284 423 L C 0.697 177.288 176.870 -0.466 0.000 1.013 423 L CA 0.042 54.725 54.840 -0.262 0.000 0.824 423 L CB 1.118 42.783 42.059 -0.656 0.000 1.221 423 L HN 1.064 nan 8.230 nan 0.000 0.418 424 G N 3.497 111.845 108.800 -0.755 0.000 2.389 424 G HA2 0.539 4.473 3.960 -0.044 0.000 0.317 424 G HA3 0.539 4.473 3.960 -0.044 0.000 0.317 424 G C -1.656 173.086 174.900 -0.263 0.000 1.137 424 G CA -0.288 44.222 45.100 -0.983 0.000 0.870 424 G HN 0.686 nan 8.290 nan 0.000 0.496 425 Y N -1.485 118.662 120.300 -0.256 0.000 2.638 425 Y HA 0.694 5.217 4.550 -0.045 0.000 0.335 425 Y C -0.797 175.065 175.900 -0.063 0.000 1.155 425 Y CA -1.483 56.570 58.100 -0.079 0.000 1.046 425 Y CB 1.507 39.919 38.460 -0.079 0.000 1.303 425 Y HN 0.563 nan 8.280 nan 0.000 0.460 426 Q N 2.624 122.503 119.800 0.133 0.000 2.337 426 Q HA 0.607 4.921 4.340 -0.044 0.000 0.266 426 Q C -1.642 174.430 176.000 0.121 0.000 1.023 426 Q CA -0.814 55.015 55.803 0.043 0.000 0.829 426 Q CB 1.821 30.574 28.738 0.026 0.000 1.306 426 Q HN 0.921 nan 8.270 nan 0.000 0.449 427 L N 1.931 123.181 121.223 0.046 0.000 2.416 427 L HA 0.242 4.555 4.340 -0.044 0.000 0.262 427 L C 1.750 178.532 176.870 -0.148 0.000 1.093 427 L CA -0.819 54.009 54.840 -0.019 0.000 0.801 427 L CB 0.790 42.843 42.059 -0.009 0.000 1.191 427 L HN 0.971 nan 8.230 nan 0.000 0.459 428 C N -2.023 117.034 119.300 -0.406 0.000 2.422 428 C HA -0.097 4.337 4.460 -0.044 0.000 0.286 428 C C 1.631 176.425 174.990 -0.328 0.000 1.412 428 C CA 0.415 59.084 59.018 -0.583 0.000 1.786 428 C CB -1.296 25.480 27.740 -1.608 0.000 1.835 428 C HN 0.930 nan 8.230 nan 0.000 0.533 429 D N 0.051 120.341 120.400 -0.183 0.000 2.328 429 D HA -0.013 4.601 4.640 -0.044 0.000 0.226 429 D C 0.578 176.855 176.300 -0.039 0.000 1.066 429 D CA 0.357 54.309 54.000 -0.079 0.000 0.861 429 D CB -0.829 39.999 40.800 0.047 0.000 0.912 429 D HN 0.545 nan 8.370 nan 0.000 0.521 430 N N -0.433 118.233 118.700 -0.056 0.000 2.984 430 N HA -0.170 4.544 4.740 -0.044 0.000 0.227 430 N C -0.146 175.341 175.510 -0.039 0.000 0.903 430 N CA 1.068 54.096 53.050 -0.038 0.000 0.995 430 N CB -1.965 36.508 38.487 -0.023 0.000 1.065 430 N HN 0.533 nan 8.380 nan 0.000 0.585 431 S N 0.106 115.775 115.700 -0.052 0.000 2.584 431 S HA 0.534 4.978 4.470 -0.044 0.000 0.270 431 S C 0.713 175.231 174.600 -0.136 0.000 1.346 431 S CA -0.004 58.136 58.200 -0.101 0.000 1.018 431 S CB 2.093 65.181 63.200 -0.187 0.000 0.899 431 S HN 0.548 nan 8.310 nan 0.000 0.542 432 V N -1.514 118.287 119.914 -0.188 0.000 3.001 432 V HA 1.035 5.129 4.120 -0.044 0.000 0.314 432 V C 0.213 176.022 176.094 -0.475 0.000 1.099 432 V CA -0.244 61.880 62.300 -0.293 0.000 0.989 432 V CB 1.320 33.028 31.823 -0.192 0.000 1.040 432 V HN 1.332 nan 8.190 nan 0.000 0.434 433 G N -0.343 107.900 108.800 -0.928 0.000 2.684 433 G HA2 0.714 4.648 3.960 -0.044 0.000 0.290 433 G HA3 0.714 4.648 3.960 -0.044 0.000 0.290 433 G C -1.764 172.469 174.900 -1.111 0.000 1.425 433 G CA -0.374 44.114 45.100 -1.020 0.000 0.822 433 G HN 1.657 nan 8.290 nan 0.000 0.482 434 V N 0.323 119.835 119.914 -0.671 0.000 2.808 434 V HA 0.718 4.812 4.120 -0.044 0.000 0.308 434 V C -1.676 174.153 176.094 -0.443 0.000 1.099 434 V CA -0.906 60.981 62.300 -0.688 0.000 0.920 434 V CB 1.910 33.095 31.823 -1.063 0.000 1.014 434 V HN 0.957 nan 8.190 nan 0.000 0.425 435 L N 7.403 128.486 121.223 -0.233 0.000 2.283 435 L HA 0.640 4.954 4.340 -0.044 0.000 0.281 435 L C -0.783 176.078 176.870 -0.016 0.000 1.033 435 L CA -0.076 54.748 54.840 -0.025 0.000 0.848 435 L CB 0.259 42.426 42.059 0.179 0.000 1.226 435 L HN 0.567 nan 8.230 nan 0.000 0.429 436 F N 2.993 123.024 119.950 0.135 0.000 2.444 436 F HA 0.185 4.686 4.527 -0.042 0.000 0.331 436 F C 1.699 177.598 175.800 0.165 0.000 1.167 436 F CA -0.144 57.951 58.000 0.159 0.000 1.262 436 F CB 0.433 39.518 39.000 0.143 0.000 1.196 436 F HN 0.503 nan 8.300 nan 0.000 0.583 437 N N 1.029 119.970 118.700 0.401 0.000 2.430 437 N HA -0.157 4.557 4.740 -0.044 0.000 0.186 437 N C 0.967 176.588 175.510 0.186 0.000 1.032 437 N CA 1.090 54.294 53.050 0.258 0.000 0.893 437 N CB -0.492 38.125 38.487 0.217 0.000 0.957 437 N HN 0.544 nan 8.380 nan 0.000 0.442 438 D N -1.345 119.172 120.400 0.196 0.000 2.325 438 D HA 0.116 4.730 4.640 -0.044 0.000 0.225 438 D C -0.096 176.270 176.300 0.111 0.000 1.096 438 D CA -0.052 54.020 54.000 0.121 0.000 0.844 438 D CB -0.070 40.780 40.800 0.083 0.000 0.925 438 D HN -0.159 nan 8.370 nan 0.000 0.513 439 S N -1.361 114.425 115.700 0.143 0.000 3.361 439 S HA -0.171 4.272 4.470 -0.044 0.000 0.288 439 S C 0.518 175.157 174.600 0.066 0.000 1.269 439 S CA 1.035 59.295 58.200 0.100 0.000 0.976 439 S CB -2.422 60.810 63.200 0.054 0.000 1.162 439 S HN 0.846 nan 8.310 nan 0.000 0.643 440 T N 0.224 114.852 114.554 0.124 0.000 2.934 440 T HA 0.751 5.075 4.350 -0.044 0.000 0.283 440 T C -0.256 174.531 174.700 0.145 0.000 1.005 440 T CA -0.965 61.156 62.100 0.035 0.000 1.041 440 T CB 1.407 70.308 68.868 0.054 0.000 1.042 440 T HN 0.405 nan 8.240 nan 0.000 0.505 441 R N 0.736 121.208 120.500 -0.047 0.000 2.686 441 R HA 0.757 5.071 4.340 -0.044 0.000 0.283 441 R C -1.719 174.616 176.300 0.058 0.000 0.978 441 R CA -1.102 54.985 56.100 -0.022 0.000 0.897 441 R CB 1.783 31.989 30.300 -0.157 0.000 1.192 441 R HN 0.540 nan 8.270 nan 0.000 0.457 442 L N 2.394 123.675 121.223 0.097 0.000 2.408 442 L HA 0.575 4.889 4.340 -0.044 0.000 0.268 442 L C -1.623 175.232 176.870 -0.025 0.000 0.986 442 L CA -0.787 54.156 54.840 0.173 0.000 0.820 442 L CB 1.963 44.234 42.059 0.354 0.000 1.303 442 L HN 0.574 nan 8.230 nan 0.000 0.411 443 I N 4.937 125.494 120.570 -0.021 0.000 2.509 443 I HA 0.513 4.657 4.170 -0.044 0.000 0.293 443 I C -1.084 175.007 176.117 -0.043 0.000 1.020 443 I CA -0.447 60.784 61.300 -0.115 0.000 1.088 443 I CB 1.914 39.809 38.000 -0.175 0.000 1.267 443 I HN 0.495 nan 8.210 nan 0.000 0.430 444 L N 7.244 128.419 121.223 -0.080 0.000 2.319 444 L HA 0.565 4.879 4.340 -0.044 0.000 0.281 444 L C -1.028 175.850 176.870 0.013 0.000 1.005 444 L CA -0.159 54.701 54.840 0.033 0.000 0.828 444 L CB 0.397 42.464 42.059 0.012 0.000 1.227 444 L HN 0.338 nan 8.230 nan 0.000 0.415 445 Y N 2.669 122.971 120.300 0.002 0.000 2.385 445 Y HA 0.060 4.585 4.550 -0.043 0.000 0.346 445 Y C 1.647 177.552 175.900 0.008 0.000 1.270 445 Y CA 0.388 58.496 58.100 0.014 0.000 1.472 445 Y CB 0.398 38.882 38.460 0.040 0.000 1.354 445 Y HN 0.797 nan 8.280 nan 0.000 0.611 446 N N 0.295 119.091 118.700 0.159 0.000 2.609 446 N HA -0.154 4.560 4.740 -0.044 0.000 0.190 446 N C 0.245 175.805 175.510 0.084 0.000 1.157 446 N CA 1.243 54.344 53.050 0.086 0.000 0.918 446 N CB -0.590 37.933 38.487 0.059 0.000 0.978 446 N HN 0.691 nan 8.380 nan 0.000 0.448 447 D N -1.595 118.872 120.400 0.113 0.000 2.340 447 D HA 0.113 4.727 4.640 -0.044 0.000 0.220 447 D C 1.153 177.487 176.300 0.056 0.000 1.039 447 D CA 0.506 54.547 54.000 0.069 0.000 0.866 447 D CB -0.499 40.333 40.800 0.054 0.000 0.913 447 D HN 0.335 nan 8.370 nan 0.000 0.523 448 G N 1.314 110.155 108.800 0.069 0.000 2.162 448 G HA2 -0.327 3.607 3.960 -0.044 0.000 0.260 448 G HA3 -0.327 3.607 3.960 -0.044 0.000 0.260 448 G C 0.552 175.481 174.900 0.048 0.000 0.976 448 G CA 0.727 45.857 45.100 0.050 0.000 0.655 448 G HN 0.490 nan 8.290 nan 0.000 0.533 449 D N -0.923 119.512 120.400 0.058 0.000 2.212 449 D HA 0.184 4.798 4.640 -0.044 0.000 0.311 449 D C 1.129 177.459 176.300 0.050 0.000 1.091 449 D CA 0.787 54.813 54.000 0.042 0.000 0.910 449 D CB 0.073 40.888 40.800 0.025 0.000 1.707 449 D HN 0.216 nan 8.370 nan 0.000 0.522 450 S N 0.582 116.315 115.700 0.055 0.000 2.564 450 S HA 0.453 4.897 4.470 -0.044 0.000 0.278 450 S C -0.012 174.698 174.600 0.183 0.000 1.333 450 S CA -0.058 58.151 58.200 0.015 0.000 1.048 450 S CB 0.673 63.739 63.200 -0.224 0.000 0.900 450 S HN 0.180 nan 8.310 nan 0.000 0.505 451 L N 2.419 123.731 121.223 0.148 0.000 2.354 451 L HA 0.573 4.887 4.340 -0.044 0.000 0.264 451 L C -0.267 176.724 176.870 0.202 0.000 1.008 451 L CA -0.589 54.374 54.840 0.204 0.000 0.819 451 L CB 1.949 44.060 42.059 0.086 0.000 1.339 451 L HN 0.540 nan 8.230 nan 0.000 0.420 452 Q N 1.792 121.694 119.800 0.170 0.000 2.290 452 Q HA 0.335 4.649 4.340 -0.044 0.000 0.269 452 Q C -2.045 173.931 176.000 -0.040 0.000 1.016 452 Q CA -0.645 55.095 55.803 -0.105 0.000 0.754 452 Q CB 2.048 30.739 28.738 -0.080 0.000 1.247 452 Q HN 0.531 nan 8.270 nan 0.000 0.451 453 Y N 4.561 124.725 120.300 -0.226 0.000 2.331 453 Y HA 0.518 5.042 4.550 -0.044 0.000 0.338 453 Y C -1.392 174.385 175.900 -0.204 0.000 0.992 453 Y CA -1.135 56.873 58.100 -0.153 0.000 1.121 453 Y CB 0.907 39.312 38.460 -0.091 0.000 1.184 453 Y HN 0.606 nan 8.280 nan 0.000 0.469 454 I N 5.687 125.894 120.570 -0.606 0.000 2.382 454 I HA 0.277 4.421 4.170 -0.044 0.000 0.286 454 I C -0.163 175.496 176.117 -0.764 0.000 1.002 454 I CA -0.437 60.480 61.300 -0.639 0.000 1.135 454 I CB 1.429 38.957 38.000 -0.787 0.000 1.288 454 I HN 0.580 nan 8.210 nan 0.000 0.448 455 E N 4.613 124.449 120.200 -0.607 0.000 2.369 455 E HA 0.302 4.626 4.350 -0.044 0.000 0.255 455 E C 0.785 177.232 176.600 -0.255 0.000 1.172 455 E CA -0.523 55.606 56.400 -0.451 0.000 0.932 455 E CB 0.790 30.338 29.700 -0.253 0.000 1.040 455 E HN 0.396 nan 8.360 nan 0.000 0.454 456 R N 0.766 121.176 120.500 -0.150 0.000 2.103 456 R HA -0.202 4.112 4.340 -0.044 0.000 0.242 456 R C 1.271 177.533 176.300 -0.064 0.000 1.142 456 R CA 2.122 58.173 56.100 -0.081 0.000 0.960 456 R CB -0.376 29.902 30.300 -0.036 0.000 0.858 456 R HN 0.588 nan 8.270 nan 0.000 0.439 457 D N -1.605 118.758 120.400 -0.061 0.000 2.336 457 D HA 0.101 4.715 4.640 -0.044 0.000 0.229 457 D C 0.963 177.240 176.300 -0.039 0.000 1.061 457 D CA 0.601 54.579 54.000 -0.036 0.000 0.875 457 D CB 0.470 41.256 40.800 -0.025 0.000 0.904 457 D HN 0.294 nan 8.370 nan 0.000 0.525 458 G N -0.435 108.318 108.800 -0.079 0.000 2.176 458 G HA2 -0.295 3.639 3.960 -0.044 0.000 0.253 458 G HA3 -0.295 3.639 3.960 -0.044 0.000 0.253 458 G C 0.471 175.323 174.900 -0.080 0.000 0.979 458 G CA 0.183 45.240 45.100 -0.071 0.000 0.641 458 G HN 0.404 nan 8.290 nan 0.000 0.530 459 T N 1.838 116.340 114.554 -0.087 0.000 2.867 459 T HA 0.411 4.735 4.350 -0.044 0.000 0.297 459 T C 0.262 174.897 174.700 -0.108 0.000 0.989 459 T CA 0.597 62.661 62.100 -0.061 0.000 1.159 459 T CB 0.925 69.769 68.868 -0.040 0.000 0.928 459 T HN 0.460 nan 8.240 nan 0.000 0.538 460 E N 1.908 122.080 120.200 -0.047 0.000 2.166 460 E HA 0.487 4.811 4.350 -0.044 0.000 0.275 460 E C -0.670 175.900 176.600 -0.050 0.000 0.941 460 E CA -0.622 55.719 56.400 -0.099 0.000 0.784 460 E CB 1.396 31.081 29.700 -0.025 0.000 1.115 460 E HN 0.386 nan 8.360 nan 0.000 0.399 461 S N 1.880 117.495 115.700 -0.140 0.000 2.500 461 S HA 0.414 4.858 4.470 -0.044 0.000 0.301 461 S C -1.357 173.120 174.600 -0.204 0.000 1.092 461 S CA -0.675 57.511 58.200 -0.024 0.000 1.030 461 S CB 0.493 63.743 63.200 0.083 0.000 1.031 461 S HN 0.328 nan 8.310 nan 0.000 0.483 462 Y N 2.828 123.170 120.300 0.070 0.000 2.334 462 Y HA 0.636 5.160 4.550 -0.044 0.000 0.336 462 Y C 0.165 176.081 175.900 0.026 0.000 0.960 462 Y CA -0.583 57.547 58.100 0.050 0.000 1.164 462 Y CB 0.529 38.998 38.460 0.016 0.000 1.155 462 Y HN 0.413 nan 8.280 nan 0.000 0.478 463 L N 1.160 122.449 121.223 0.109 0.000 2.251 463 L HA 0.762 5.076 4.340 -0.044 0.000 0.244 463 L C -0.432 176.463 176.870 0.042 0.000 1.095 463 L CA -1.108 53.768 54.840 0.061 0.000 0.910 463 L CB 2.388 44.463 42.059 0.027 0.000 1.516 463 L HN 0.312 nan 8.230 nan 0.000 0.429 464 T N -0.745 113.824 114.554 0.025 0.000 2.893 464 T HA 0.294 4.618 4.350 -0.044 0.000 0.291 464 T C 0.761 175.467 174.700 0.010 0.000 1.028 464 T CA -0.475 61.636 62.100 0.019 0.000 0.995 464 T CB 2.453 71.330 68.868 0.014 0.000 1.051 464 T HN 0.272 nan 8.240 nan 0.000 0.470 465 V N 2.104 122.024 119.914 0.010 0.000 2.358 465 V HA -0.152 3.942 4.120 -0.044 0.000 0.246 465 V C 2.744 178.842 176.094 0.008 0.000 1.047 465 V CA 2.323 64.620 62.300 -0.006 0.000 1.035 465 V CB -0.814 31.009 31.823 0.000 0.000 0.658 465 V HN 1.075 nan 8.190 nan 0.000 0.452 466 S N 1.308 117.021 115.700 0.022 0.000 2.419 466 S HA -0.219 4.225 4.470 -0.044 0.000 0.235 466 S C 2.002 176.635 174.600 0.054 0.000 1.019 466 S CA 1.633 59.854 58.200 0.036 0.000 0.982 466 S CB -0.788 62.427 63.200 0.026 0.000 0.789 466 S HN 0.750 nan 8.310 nan 0.000 0.490 467 S N 0.445 116.173 115.700 0.047 0.000 2.555 467 S HA -0.057 4.386 4.470 -0.044 0.000 0.230 467 S C 0.580 175.252 174.600 0.120 0.000 0.978 467 S CA 0.632 58.868 58.200 0.059 0.000 0.934 467 S CB -1.054 62.169 63.200 0.038 0.000 0.766 467 S HN 0.840 nan 8.310 nan 0.000 0.533 468 H N 1.810 120.871 119.070 -0.015 0.000 2.794 468 H HA -0.074 4.456 4.556 -0.043 0.000 0.334 468 H C -2.597 172.713 175.328 -0.030 0.000 1.154 468 H CA 0.276 56.311 56.048 -0.022 0.000 1.129 468 H CB -1.098 28.653 29.762 -0.019 0.000 1.600 468 H HN 0.371 nan 8.280 nan 0.000 0.410 469 P HA -0.001 nan 4.420 nan 0.000 0.273 469 P C 0.489 177.721 177.300 -0.113 0.000 1.319 469 P CA -0.127 62.936 63.100 -0.063 0.000 0.885 469 P CB 0.720 32.358 31.700 -0.104 0.000 1.015 470 N N 2.447 121.148 118.700 0.002 0.000 2.037 470 N HA -0.184 4.530 4.740 -0.044 0.000 0.196 470 N C 1.747 177.212 175.510 -0.074 0.000 1.034 470 N CA 2.196 55.250 53.050 0.008 0.000 0.861 470 N CB -0.817 37.710 38.487 0.067 0.000 1.039 470 N HN 0.487 nan 8.380 nan 0.000 0.427 471 S N 0.147 115.795 115.700 -0.086 0.000 2.474 471 S HA 0.043 4.487 4.470 -0.044 0.000 0.235 471 S C 1.839 176.326 174.600 -0.189 0.000 0.997 471 S CA 0.451 58.584 58.200 -0.112 0.000 0.949 471 S CB -0.267 62.879 63.200 -0.090 0.000 0.766 471 S HN 0.267 nan 8.310 nan 0.000 0.517 472 L N 0.059 121.140 121.223 -0.237 0.000 2.616 472 L HA 0.256 4.570 4.340 -0.044 0.000 0.229 472 L C 2.056 178.782 176.870 -0.239 0.000 1.110 472 L CA -0.110 54.546 54.840 -0.307 0.000 0.884 472 L CB -0.263 41.570 42.059 -0.376 0.000 1.115 472 L HN 0.228 nan 8.230 nan 0.000 0.481 473 M N 0.326 119.789 119.600 -0.228 0.000 2.082 473 M HA -0.244 4.210 4.480 -0.044 0.000 0.258 473 M C 2.073 178.280 176.300 -0.155 0.000 1.069 473 M CA 1.830 56.997 55.300 -0.222 0.000 1.102 473 M CB -0.986 31.454 32.600 -0.266 0.000 1.336 473 M HN 0.167 nan 8.290 nan 0.000 0.404 474 K N 0.016 120.329 120.400 -0.145 0.000 2.057 474 K HA -0.134 4.160 4.320 -0.044 0.000 0.207 474 K C 2.108 178.630 176.600 -0.130 0.000 1.049 474 K CA 1.159 57.370 56.287 -0.128 0.000 0.931 474 K CB -0.109 32.316 32.500 -0.124 0.000 0.714 474 K HN 0.356 nan 8.250 nan 0.000 0.440 475 K N 0.750 121.045 120.400 -0.175 0.000 2.097 475 K HA -0.058 4.236 4.320 -0.044 0.000 0.205 475 K C 2.075 178.726 176.600 0.085 0.000 1.050 475 K CA 1.044 57.252 56.287 -0.132 0.000 0.938 475 K CB -0.089 32.220 32.500 -0.317 0.000 0.718 475 K HN 0.076 nan 8.250 nan 0.000 0.442 476 I N 0.867 121.430 120.570 -0.012 0.000 2.208 476 I HA -0.298 3.846 4.170 -0.044 0.000 0.245 476 I C 2.119 178.251 176.117 0.025 0.000 1.097 476 I CA 1.298 62.604 61.300 0.009 0.000 1.363 476 I CB -0.349 37.616 38.000 -0.058 0.000 1.051 476 I HN 0.190 nan 8.210 nan 0.000 0.413 477 T N 1.007 115.552 114.554 -0.015 0.000 2.746 477 T HA -0.128 4.196 4.350 -0.044 0.000 0.267 477 T C 1.933 176.632 174.700 -0.001 0.000 1.039 477 T CA 1.197 63.285 62.100 -0.021 0.000 1.142 477 T CB -0.252 68.578 68.868 -0.064 0.000 0.866 477 T HN 0.232 nan 8.240 nan 0.000 0.444 478 L N 0.344 121.570 121.223 0.005 0.000 2.046 478 L HA -0.054 4.260 4.340 -0.044 0.000 0.208 478 L C 2.380 179.388 176.870 0.230 0.000 1.077 478 L CA 0.683 55.529 54.840 0.009 0.000 0.747 478 L CB -0.409 41.707 42.059 0.094 0.000 0.896 478 L HN 0.224 nan 8.230 nan 0.000 0.432 479 L N -0.035 121.355 121.223 0.278 0.000 2.056 479 L HA -0.203 4.111 4.340 -0.044 0.000 0.207 479 L C 2.406 179.389 176.870 0.187 0.000 1.078 479 L CA 1.816 56.814 54.840 0.262 0.000 0.749 479 L CB -0.586 41.552 42.059 0.131 0.000 0.901 479 L HN 0.101 nan 8.230 nan 0.000 0.433 480 K N -1.745 118.725 120.400 0.117 0.000 2.097 480 K HA -0.245 4.049 4.320 -0.044 0.000 0.206 480 K C 2.126 178.779 176.600 0.088 0.000 1.049 480 K CA 1.864 58.199 56.287 0.079 0.000 0.933 480 K CB -0.495 32.036 32.500 0.051 0.000 0.717 480 K HN 0.402 nan 8.250 nan 0.000 0.442 481 Y N 0.610 120.886 120.300 -0.040 0.000 2.128 481 Y HA -0.299 4.229 4.550 -0.038 0.000 0.284 481 Y C 1.841 177.711 175.900 -0.049 0.000 1.154 481 Y CA 1.621 59.658 58.100 -0.104 0.000 1.149 481 Y CB -0.306 37.981 38.460 -0.287 0.000 0.976 481 Y HN -0.068 nan 8.280 nan 0.000 0.505 482 F N 0.325 120.249 119.950 -0.043 0.000 2.095 482 F HA -0.257 4.242 4.527 -0.047 0.000 0.298 482 F C 2.830 178.580 175.800 -0.083 0.000 1.104 482 F CA 1.947 59.888 58.000 -0.098 0.000 1.232 482 F CB -0.546 38.424 39.000 -0.049 0.000 0.987 482 F HN -0.031 nan 8.300 nan 0.000 0.475 483 R N 0.718 121.292 120.500 0.122 0.000 2.083 483 R HA -0.206 4.108 4.340 -0.044 0.000 0.237 483 R C 1.931 178.237 176.300 0.010 0.000 1.137 483 R CA 2.056 58.183 56.100 0.044 0.000 0.951 483 R CB -0.398 29.914 30.300 0.020 0.000 0.851 483 R HN 0.237 nan 8.270 nan 0.000 0.434 484 N N -0.086 118.598 118.700 -0.025 0.000 2.142 484 N HA -0.191 4.523 4.740 -0.044 0.000 0.186 484 N C 1.502 176.971 175.510 -0.069 0.000 1.023 484 N CA 1.246 54.263 53.050 -0.055 0.000 0.852 484 N CB -0.645 37.811 38.487 -0.051 0.000 0.998 484 N HN 0.336 nan 8.380 nan 0.000 0.424 485 Y N 1.370 121.523 120.300 -0.245 0.000 2.145 485 Y HA -0.112 4.423 4.550 -0.026 0.000 0.286 485 Y C 2.361 178.275 175.900 0.024 0.000 1.145 485 Y CA 1.634 59.650 58.100 -0.141 0.000 1.148 485 Y CB -0.118 38.114 38.460 -0.382 0.000 0.981 485 Y HN -0.035 nan 8.280 nan 0.000 0.507 486 M N -1.210 118.502 119.600 0.187 0.000 2.175 486 M HA -0.207 4.247 4.480 -0.044 0.000 0.264 486 M C 2.566 178.859 176.300 -0.012 0.000 1.063 486 M CA 1.807 57.177 55.300 0.117 0.000 1.119 486 M CB -0.485 32.185 32.600 0.116 0.000 1.377 486 M HN 0.319 nan 8.290 nan 0.000 0.415 487 S N 0.221 115.897 115.700 -0.041 0.000 2.383 487 S HA -0.127 4.317 4.470 -0.044 0.000 0.227 487 S C 1.768 176.279 174.600 -0.149 0.000 1.026 487 S CA 1.145 59.300 58.200 -0.076 0.000 0.981 487 S CB -0.108 63.054 63.200 -0.063 0.000 0.818 487 S HN 0.401 nan 8.310 nan 0.000 0.472 488 E N -0.178 119.876 120.200 -0.244 0.000 2.170 488 E HA -0.003 4.321 4.350 -0.044 0.000 0.191 488 E C 1.492 177.740 176.600 -0.587 0.000 0.981 488 E CA 0.819 56.954 56.400 -0.441 0.000 0.830 488 E CB -0.168 29.170 29.700 -0.604 0.000 0.775 488 E HN 0.729 nan 8.360 nan 0.000 0.470 489 H N -0.969 117.913 119.070 -0.313 0.000 2.885 489 H HA 0.284 4.818 4.556 -0.037 0.000 0.260 489 H C 0.663 175.877 175.328 -0.191 0.000 0.985 489 H CA 0.125 55.990 56.048 -0.306 0.000 1.210 489 H CB 1.392 30.824 29.762 -0.550 0.000 1.466 489 H HN -0.038 nan 8.280 nan 0.000 0.493 490 L N 1.672 122.868 121.223 -0.046 0.000 2.342 490 L HA 0.287 4.601 4.340 -0.044 0.000 0.271 490 L C -0.479 176.365 176.870 -0.043 0.000 1.008 490 L CA -1.190 53.626 54.840 -0.040 0.000 0.818 490 L CB 2.517 44.557 42.059 -0.032 0.000 1.296 490 L HN -0.088 nan 8.230 nan 0.000 0.427 491 L N 2.724 123.921 121.223 -0.044 0.000 2.349 491 L HA 0.224 4.538 4.340 -0.044 0.000 0.275 491 L C 0.216 177.084 176.870 -0.003 0.000 1.115 491 L CA 0.157 54.979 54.840 -0.031 0.000 0.820 491 L CB 0.647 42.680 42.059 -0.045 0.000 1.135 491 L HN 0.484 nan 8.230 nan 0.000 0.445 492 K N 4.659 125.068 120.400 0.014 0.000 2.310 492 K HA 0.506 4.800 4.320 -0.044 0.000 0.290 492 K C -0.452 176.204 176.600 0.093 0.000 1.077 492 K CA -0.310 56.008 56.287 0.052 0.000 0.922 492 K CB 0.510 33.035 32.500 0.042 0.000 1.057 492 K HN 0.824 nan 8.250 nan 0.000 0.479 493 A N 3.286 126.195 122.820 0.148 0.000 2.440 493 A HA 0.428 4.722 4.320 -0.044 0.000 0.251 493 A C 1.024 178.785 177.584 0.296 0.000 1.089 493 A CA 0.422 52.566 52.037 0.178 0.000 0.779 493 A CB -0.057 19.066 19.000 0.206 0.000 1.022 493 A HN 1.107 nan 8.150 nan 0.000 0.492 494 G N 0.626 109.493 108.800 0.112 0.000 2.160 494 G HA2 0.034 3.968 3.960 -0.044 0.000 0.244 494 G HA3 0.034 3.968 3.960 -0.044 0.000 0.244 494 G C 0.976 175.973 174.900 0.161 0.000 1.022 494 G CA 0.841 45.960 45.100 0.031 0.000 0.741 494 G HN 1.986 nan 8.290 nan 0.000 0.508 495 A N 0.680 123.563 122.820 0.106 0.000 2.024 495 A HA -0.064 4.230 4.320 -0.044 0.000 0.220 495 A C 2.089 179.709 177.584 0.059 0.000 1.164 495 A CA 2.110 54.197 52.037 0.085 0.000 0.643 495 A CB -0.317 18.714 19.000 0.053 0.000 0.806 495 A HN 1.215 nan 8.150 nan 0.000 0.451 496 N N -0.287 118.431 118.700 0.029 0.000 2.322 496 N HA 0.141 4.855 4.740 -0.044 0.000 0.194 496 N C 0.015 175.521 175.510 -0.007 0.000 1.126 496 N CA -0.031 53.054 53.050 0.059 0.000 0.845 496 N CB -0.331 38.239 38.487 0.138 0.000 0.976 496 N HN 0.479 nan 8.380 nan 0.000 0.475 497 I N 0.555 121.015 120.570 -0.184 0.000 2.392 497 I HA 0.200 4.344 4.170 -0.044 0.000 0.295 497 I C -0.314 175.811 176.117 0.013 0.000 0.985 497 I CA -0.632 60.428 61.300 -0.400 0.000 1.221 497 I CB 1.683 39.154 38.000 -0.882 0.000 1.366 497 I HN -0.175 nan 8.210 nan 0.000 0.467 498 T N 6.792 121.366 114.554 0.033 0.000 2.770 498 T HA 0.324 4.648 4.350 -0.044 0.000 0.297 498 T C -2.196 172.569 174.700 0.109 0.000 0.997 498 T CA -1.139 61.013 62.100 0.086 0.000 0.949 498 T CB 0.771 69.680 68.868 0.069 0.000 0.941 498 T HN 0.402 nan 8.240 nan 0.000 0.457 499 P HA 0.190 nan 4.420 nan 0.000 0.272 499 P C 0.158 177.466 177.300 0.012 0.000 1.230 499 P CA -0.641 62.529 63.100 0.116 0.000 0.788 499 P CB 0.961 32.615 31.700 -0.077 0.000 0.949 500 R N 0.997 121.497 120.500 0.001 0.000 2.652 500 R HA 0.402 4.716 4.340 -0.044 0.000 0.272 500 R C -0.346 175.914 176.300 -0.067 0.000 1.162 500 R CA -0.528 55.562 56.100 -0.018 0.000 1.199 500 R CB 0.546 30.846 30.300 0.000 0.000 1.166 500 R HN 0.421 nan 8.270 nan 0.000 0.597 501 E N -1.087 119.086 120.200 -0.045 0.000 2.266 501 E HA 0.468 4.792 4.350 -0.044 0.000 0.268 501 E C -1.171 175.413 176.600 -0.026 0.000 0.879 501 E CA -1.116 55.252 56.400 -0.054 0.000 0.762 501 E CB 2.389 32.068 29.700 -0.036 0.000 1.199 501 E HN 0.827 nan 8.360 nan 0.000 0.422 502 G N 2.772 111.560 108.800 -0.020 0.000 2.608 502 G HA2 0.393 4.327 3.960 -0.044 0.000 0.285 502 G HA3 0.393 4.327 3.960 -0.044 0.000 0.285 502 G C -0.610 174.307 174.900 0.028 0.000 1.407 502 G CA -0.481 44.624 45.100 0.009 0.000 1.276 502 G HN 0.550 nan 8.290 nan 0.000 0.587 503 D N 1.611 122.028 120.400 0.028 0.000 3.798 503 D HA -0.242 4.372 4.640 -0.044 0.000 0.150 503 D C 0.986 177.312 176.300 0.042 0.000 0.953 503 D CA 1.612 55.633 54.000 0.035 0.000 1.089 503 D CB -0.546 40.282 40.800 0.046 0.000 0.535 503 D HN 0.750 nan 8.370 nan 0.000 0.563 504 E N -2.582 117.656 120.200 0.063 0.000 3.470 504 E HA -0.080 4.244 4.350 -0.044 0.000 0.400 504 E C 1.556 178.198 176.600 0.071 0.000 0.458 504 E CA 0.644 57.091 56.400 0.079 0.000 1.505 504 E CB -1.039 28.694 29.700 0.056 0.000 2.397 504 E HN 0.311 nan 8.360 nan 0.000 0.407 505 L N 0.714 121.963 121.223 0.043 0.000 2.376 505 L HA 0.206 4.519 4.340 -0.044 0.000 0.219 505 L C 0.794 177.667 176.870 0.006 0.000 1.133 505 L CA 1.207 56.056 54.840 0.014 0.000 0.816 505 L CB 0.074 42.133 42.059 0.001 0.000 0.933 505 L HN 0.173 nan 8.230 nan 0.000 0.449 506 A N 0.920 123.768 122.820 0.047 0.000 2.475 506 A HA 0.582 4.876 4.320 -0.044 0.000 0.300 506 A C -0.109 177.544 177.584 0.114 0.000 1.089 506 A CA -0.670 51.402 52.037 0.058 0.000 0.948 506 A CB 0.377 19.383 19.000 0.011 0.000 1.508 506 A HN 0.290 nan 8.150 nan 0.000 0.385 507 R N 0.751 121.352 120.500 0.168 0.000 2.402 507 R HA 0.241 4.555 4.340 -0.044 0.000 0.248 507 R C -1.063 175.299 176.300 0.104 0.000 0.657 507 R CA -0.206 55.998 56.100 0.174 0.000 0.883 507 R CB -1.336 29.102 30.300 0.230 0.000 1.556 507 R HN 0.547 nan 8.270 nan 0.000 0.499 508 L N 4.212 125.450 121.223 0.025 0.000 2.281 508 L HA 0.617 4.931 4.340 -0.044 0.000 0.285 508 L C -2.236 174.459 176.870 -0.291 0.000 1.074 508 L CA -1.904 52.736 54.840 -0.334 0.000 0.817 508 L CB 0.730 42.590 42.059 -0.332 0.000 1.168 508 L HN 0.154 nan 8.230 nan 0.000 0.434 509 P HA 0.288 nan 4.420 nan 0.000 0.279 509 P C -1.634 175.527 177.300 -0.232 0.000 1.252 509 P CA -0.228 62.666 63.100 -0.343 0.000 0.811 509 P CB 0.949 32.429 31.700 -0.365 0.000 1.035 510 Y N -0.631 119.579 120.300 -0.150 0.000 2.630 510 Y HA 0.646 5.170 4.550 -0.044 0.000 0.337 510 Y C -0.556 175.260 175.900 -0.140 0.000 1.051 510 Y CA -2.012 56.037 58.100 -0.085 0.000 1.121 510 Y CB 0.199 38.626 38.460 -0.055 0.000 1.299 510 Y HN 0.115 nan 8.280 nan 0.000 0.498 511 L N 3.040 124.323 121.223 0.099 0.000 2.315 511 L HA 0.412 4.725 4.340 -0.044 0.000 0.283 511 L C 0.952 177.880 176.870 0.097 0.000 1.089 511 L CA 0.359 55.130 54.840 -0.115 0.000 0.833 511 L CB 0.439 42.308 42.059 -0.316 0.000 1.170 511 L HN 0.805 nan 8.230 nan 0.000 0.442 512 R N 1.901 122.358 120.500 -0.072 0.000 2.062 512 R HA 0.093 4.407 4.340 -0.044 0.000 0.226 512 R C 0.307 176.663 176.300 0.094 0.000 1.125 512 R CA 1.186 57.286 56.100 0.000 0.000 0.966 512 R CB 0.118 30.253 30.300 -0.273 0.000 0.861 512 R HN 0.738 nan 8.270 nan 0.000 0.433 513 T N -1.428 113.197 114.554 0.118 0.000 2.700 513 T HA 0.414 4.738 4.350 -0.044 0.000 0.307 513 T C -2.203 172.651 174.700 0.257 0.000 1.580 513 T CA -0.860 61.344 62.100 0.174 0.000 0.992 513 T CB 1.338 70.278 68.868 0.120 0.000 1.577 513 T HN 0.365 nan 8.240 nan 0.000 0.496 514 W N 1.874 123.196 121.300 0.036 0.000 3.059 514 W HA 0.665 5.302 4.660 -0.039 0.000 0.329 514 W C -2.657 173.906 176.519 0.073 0.000 1.246 514 W CA -1.573 55.732 57.345 -0.066 0.000 1.190 514 W CB 0.101 29.457 29.460 -0.175 0.000 1.423 514 W HN 0.845 nan 8.180 nan 0.000 0.571 515 F N 0.335 120.290 119.950 0.008 0.000 2.713 515 F HA 0.816 5.318 4.527 -0.042 0.000 0.311 515 F C -1.180 174.687 175.800 0.112 0.000 1.141 515 F CA -1.747 56.144 58.000 -0.181 0.000 0.939 515 F CB 1.290 40.158 39.000 -0.219 0.000 1.325 515 F HN 0.520 nan 8.300 nan 0.000 0.453 516 R N 0.364 121.056 120.500 0.319 0.000 2.670 516 R HA 0.827 5.141 4.340 -0.044 0.000 0.289 516 R C -0.970 175.543 176.300 0.355 0.000 0.965 516 R CA -0.430 55.849 56.100 0.298 0.000 0.899 516 R CB 1.882 32.419 30.300 0.394 0.000 1.173 516 R HN 0.946 nan 8.270 nan 0.000 0.456 517 T N -1.616 113.133 114.554 0.326 0.000 2.870 517 T HA 0.281 4.605 4.350 -0.044 0.000 0.277 517 T C 1.050 175.962 174.700 0.354 0.000 1.000 517 T CA -0.999 61.294 62.100 0.321 0.000 0.982 517 T CB 1.301 70.372 68.868 0.338 0.000 1.249 517 T HN 0.814 nan 8.240 nan 0.000 0.589 518 R N 0.152 120.828 120.500 0.294 0.000 2.235 518 R HA 0.092 4.406 4.340 -0.044 0.000 0.213 518 R C 1.503 178.030 176.300 0.378 0.000 1.059 518 R CA 1.179 57.452 56.100 0.289 0.000 0.997 518 R CB -0.456 29.962 30.300 0.197 0.000 0.884 518 R HN 0.436 nan 8.270 nan 0.000 0.462 519 S N -0.459 115.433 115.700 0.320 0.000 2.506 519 S HA 0.428 4.872 4.470 -0.044 0.000 0.219 519 S C 0.346 174.862 174.600 -0.141 0.000 1.031 519 S CA 0.034 58.359 58.200 0.208 0.000 0.911 519 S CB 1.132 64.405 63.200 0.121 0.000 0.812 519 S HN 0.552 nan 8.310 nan 0.000 0.497 520 A N 0.681 123.278 122.820 -0.372 0.000 2.586 520 A HA 0.743 5.037 4.320 -0.044 0.000 0.290 520 A C -1.857 175.298 177.584 -0.714 0.000 1.086 520 A CA -0.666 50.754 52.037 -1.029 0.000 0.665 520 A CB 0.684 19.225 19.000 -0.765 0.000 1.279 520 A HN 0.249 nan 8.150 nan 0.000 0.423 521 I N 0.590 120.714 120.570 -0.743 0.000 2.441 521 I HA 0.678 4.822 4.170 -0.044 0.000 0.295 521 I C -1.601 174.220 176.117 -0.493 0.000 0.994 521 I CA -1.111 59.936 61.300 -0.421 0.000 1.144 521 I CB 1.107 38.807 38.000 -0.500 0.000 1.314 521 I HN 0.480 nan 8.210 nan 0.000 0.445 522 I N 7.939 128.185 120.570 -0.540 0.000 2.378 522 I HA 0.398 4.542 4.170 -0.044 0.000 0.291 522 I C -0.844 175.058 176.117 -0.360 0.000 0.992 522 I CA -0.134 60.829 61.300 -0.562 0.000 1.154 522 I CB 1.615 38.995 38.000 -1.032 0.000 1.315 522 I HN 0.380 nan 8.210 nan 0.000 0.448 523 L N 6.011 127.096 121.223 -0.230 0.000 2.356 523 L HA 0.481 4.795 4.340 -0.044 0.000 0.277 523 L C -0.881 175.978 176.870 -0.018 0.000 0.996 523 L CA -0.761 54.001 54.840 -0.130 0.000 0.822 523 L CB 1.461 43.393 42.059 -0.212 0.000 1.256 523 L HN 0.486 nan 8.230 nan 0.000 0.413 524 H N 4.297 123.312 119.070 -0.092 0.000 2.638 524 H HA 0.529 5.058 4.556 -0.044 0.000 0.317 524 H C -1.067 174.195 175.328 -0.109 0.000 1.006 524 H CA -0.462 55.542 56.048 -0.073 0.000 1.222 524 H CB 0.802 30.550 29.762 -0.024 0.000 1.419 524 H HN 0.431 nan 8.280 nan 0.000 0.489 525 L N 3.153 124.277 121.223 -0.165 0.000 2.399 525 L HA 0.172 4.486 4.340 -0.044 0.000 0.266 525 L C 1.498 178.066 176.870 -0.505 0.000 1.114 525 L CA -0.177 54.469 54.840 -0.322 0.000 0.804 525 L CB 1.389 43.336 42.059 -0.186 0.000 1.146 525 L HN 0.756 nan 8.230 nan 0.000 0.451 526 S N -0.237 115.098 115.700 -0.609 0.000 2.507 526 S HA -0.132 4.312 4.470 -0.044 0.000 0.235 526 S C 1.107 175.489 174.600 -0.363 0.000 0.988 526 S CA 0.858 58.654 58.200 -0.674 0.000 0.944 526 S CB -0.530 61.901 63.200 -1.281 0.000 0.762 526 S HN 0.849 nan 8.310 nan 0.000 0.526 527 N N 1.076 119.632 118.700 -0.240 0.000 2.383 527 N HA 0.243 4.957 4.740 -0.044 0.000 0.192 527 N C 1.237 176.735 175.510 -0.019 0.000 1.141 527 N CA 0.640 53.637 53.050 -0.089 0.000 0.851 527 N CB -0.403 38.074 38.487 -0.017 0.000 0.976 527 N HN 0.564 nan 8.380 nan 0.000 0.465 528 G N -1.037 107.751 108.800 -0.020 0.000 2.213 528 G HA2 -0.273 3.661 3.960 -0.044 0.000 0.236 528 G HA3 -0.273 3.661 3.960 -0.044 0.000 0.236 528 G C -0.064 174.939 174.900 0.172 0.000 0.991 528 G CA 0.188 45.362 45.100 0.123 0.000 0.629 528 G HN 0.428 nan 8.290 nan 0.000 0.517 529 S N -0.180 115.588 115.700 0.113 0.000 2.562 529 S HA 0.488 4.932 4.470 -0.044 0.000 0.281 529 S C 0.313 175.008 174.600 0.158 0.000 1.333 529 S CA 0.107 58.378 58.200 0.118 0.000 1.052 529 S CB 1.986 65.250 63.200 0.107 0.000 0.884 529 S HN 0.779 nan 8.310 nan 0.000 0.506 530 V N 3.656 123.626 119.914 0.094 0.000 2.487 530 V HA 0.428 4.522 4.120 -0.044 0.000 0.298 530 V C -0.113 175.990 176.094 0.016 0.000 1.028 530 V CA -0.624 61.703 62.300 0.045 0.000 0.860 530 V CB 1.578 33.381 31.823 -0.034 0.000 0.991 530 V HN 0.846 nan 8.190 nan 0.000 0.427 531 Q N 4.455 124.244 119.800 -0.019 0.000 2.337 531 Q HA 0.729 5.043 4.340 -0.044 0.000 0.266 531 Q C -1.557 174.363 176.000 -0.133 0.000 1.023 531 Q CA -0.614 55.167 55.803 -0.036 0.000 0.829 531 Q CB 1.989 30.729 28.738 0.002 0.000 1.306 531 Q HN 0.758 nan 8.270 nan 0.000 0.449 532 I N 3.522 123.994 120.570 -0.163 0.000 2.439 532 I HA 0.352 4.496 4.170 -0.044 0.000 0.285 532 I C -1.095 174.760 176.117 -0.438 0.000 1.021 532 I CA -0.997 60.087 61.300 -0.361 0.000 1.091 532 I CB 1.813 39.577 38.000 -0.393 0.000 1.242 532 I HN 0.527 nan 8.210 nan 0.000 0.439 533 N N 6.187 124.615 118.700 -0.453 0.000 2.444 533 N HA 0.445 5.159 4.740 -0.044 0.000 0.262 533 N C -1.012 174.172 175.510 -0.544 0.000 0.974 533 N CA -0.284 52.594 53.050 -0.287 0.000 0.933 533 N CB 0.917 39.408 38.487 0.007 0.000 1.137 533 N HN 0.285 nan 8.380 nan 0.000 0.498 534 F N 1.766 121.606 119.950 -0.183 0.000 2.420 534 F HA 0.277 4.777 4.527 -0.045 0.000 0.352 534 F C 1.364 177.067 175.800 -0.163 0.000 1.108 534 F CA -0.561 57.269 58.000 -0.282 0.000 1.162 534 F CB 0.488 39.372 39.000 -0.193 0.000 1.118 534 F HN 0.528 nan 8.300 nan 0.000 0.510 535 F N 0.482 120.519 119.950 0.144 0.000 2.163 535 F HA -0.175 4.324 4.527 -0.046 0.000 0.297 535 F C 2.451 178.194 175.800 -0.096 0.000 1.094 535 F CA 0.754 58.792 58.000 0.064 0.000 1.290 535 F CB -0.228 38.829 39.000 0.096 0.000 1.017 535 F HN 0.523 nan 8.300 nan 0.000 0.483 536 Q N 0.622 120.496 119.800 0.123 0.000 2.084 536 Q HA -0.230 4.084 4.340 -0.044 0.000 0.202 536 Q C 0.945 176.857 176.000 -0.146 0.000 0.978 536 Q CA 1.984 57.783 55.803 -0.005 0.000 0.844 536 Q CB -0.003 28.749 28.738 0.024 0.000 0.898 536 Q HN 0.482 nan 8.270 nan 0.000 0.426 537 D N -3.006 117.321 120.400 -0.122 0.000 2.503 537 D HA -0.009 4.605 4.640 -0.044 0.000 0.218 537 D C -0.411 175.894 176.300 0.009 0.000 1.183 537 D CA -0.125 53.824 54.000 -0.085 0.000 0.827 537 D CB -0.002 40.791 40.800 -0.012 0.000 1.034 537 D HN 0.302 nan 8.370 nan 0.000 0.510 538 H N -0.424 118.733 119.070 0.144 0.000 3.211 538 H HA -0.161 4.375 4.556 -0.034 0.000 0.240 538 H C 0.009 175.412 175.328 0.125 0.000 1.148 538 H CA 1.243 57.374 56.048 0.138 0.000 1.160 538 H CB -2.695 27.124 29.762 0.095 0.000 1.232 538 H HN 0.511 nan 8.280 nan 0.000 0.321 539 T N -0.512 114.180 114.554 0.231 0.000 2.868 539 T HA 0.613 4.936 4.350 -0.044 0.000 0.292 539 T C 0.363 175.266 174.700 0.339 0.000 1.028 539 T CA -0.522 61.714 62.100 0.226 0.000 1.059 539 T CB 2.524 71.544 68.868 0.253 0.000 0.991 539 T HN 0.305 nan 8.240 nan 0.000 0.531 540 K N 0.969 121.533 120.400 0.274 0.000 2.527 540 K HA 0.573 4.867 4.320 -0.044 0.000 0.260 540 K C -1.287 175.474 176.600 0.269 0.000 0.937 540 K CA -0.800 55.615 56.287 0.212 0.000 0.826 540 K CB 2.351 34.902 32.500 0.085 0.000 1.359 540 K HN 0.484 nan 8.250 nan 0.000 0.434 541 L N 3.214 124.554 121.223 0.195 0.000 2.365 541 L HA 0.600 4.914 4.340 -0.044 0.000 0.273 541 L C -0.804 176.116 176.870 0.083 0.000 1.000 541 L CA -0.971 53.983 54.840 0.190 0.000 0.819 541 L CB 1.637 43.812 42.059 0.194 0.000 1.284 541 L HN 0.494 nan 8.230 nan 0.000 0.418 542 I N 4.193 124.809 120.570 0.076 0.000 2.411 542 I HA 0.362 4.506 4.170 -0.044 0.000 0.284 542 I C -0.731 175.433 176.117 0.078 0.000 1.012 542 I CA -0.268 61.069 61.300 0.062 0.000 1.119 542 I CB 1.676 39.699 38.000 0.037 0.000 1.261 542 I HN 0.343 nan 8.210 nan 0.000 0.448 543 L N 6.125 127.392 121.223 0.073 0.000 2.295 543 L HA 0.520 4.834 4.340 -0.044 0.000 0.285 543 L C -0.494 176.421 176.870 0.075 0.000 1.035 543 L CA -0.479 54.403 54.840 0.071 0.000 0.806 543 L CB 1.790 43.881 42.059 0.053 0.000 1.214 543 L HN 0.623 nan 8.230 nan 0.000 0.426 544 C N 5.802 125.147 119.300 0.076 0.000 2.346 544 C HA 0.528 4.962 4.460 -0.044 0.000 0.326 544 C C -1.365 173.664 174.990 0.065 0.000 1.224 544 C CA -1.495 57.569 59.018 0.077 0.000 1.408 544 C CB 1.345 29.135 27.740 0.084 0.000 2.089 544 C HN 0.670 nan 8.230 nan 0.000 0.456 545 P HA -0.008 nan 4.420 nan 0.000 0.231 545 P C 1.308 178.637 177.300 0.050 0.000 1.168 545 P CA 1.001 64.131 63.100 0.050 0.000 0.779 545 P CB 0.214 31.942 31.700 0.047 0.000 0.844 546 L N -1.285 119.970 121.223 0.054 0.000 2.095 546 L HA 0.034 4.348 4.340 -0.044 0.000 0.204 546 L C 2.550 179.450 176.870 0.049 0.000 1.080 546 L CA 1.135 56.004 54.840 0.050 0.000 0.759 546 L CB -0.784 41.306 42.059 0.053 0.000 0.914 546 L HN -0.096 nan 8.230 nan 0.000 0.439 547 M N -0.403 119.229 119.600 0.054 0.000 2.514 547 M HA 0.151 4.605 4.480 -0.044 0.000 0.258 547 M C 1.176 177.509 176.300 0.054 0.000 1.119 547 M CA 0.570 55.901 55.300 0.053 0.000 1.111 547 M CB -0.521 32.112 32.600 0.056 0.000 1.390 547 M HN 0.273 nan 8.290 nan 0.000 0.475 548 A N 1.487 124.340 122.820 0.055 0.000 2.667 548 A HA 0.029 4.323 4.320 -0.044 0.000 0.298 548 A C 0.360 177.983 177.584 0.066 0.000 1.483 548 A CA 0.709 52.779 52.037 0.055 0.000 0.738 548 A CB -2.028 17.001 19.000 0.049 0.000 1.067 548 A HN 0.685 nan 8.150 nan 0.000 0.451 549 A N -1.085 121.778 122.820 0.073 0.000 2.515 549 A HA 0.929 5.222 4.320 -0.044 0.000 0.296 549 A C -0.237 177.407 177.584 0.100 0.000 1.094 549 A CA 0.047 52.138 52.037 0.090 0.000 0.718 549 A CB 1.882 20.930 19.000 0.080 0.000 1.307 549 A HN 1.893 nan 8.150 nan 0.000 0.408 550 V N 0.577 120.571 119.914 0.135 0.000 2.638 550 V HA 0.713 4.807 4.120 -0.044 0.000 0.306 550 V C -0.679 175.526 176.094 0.184 0.000 1.052 550 V CA -0.090 62.300 62.300 0.149 0.000 0.885 550 V CB 2.147 34.059 31.823 0.148 0.000 0.999 550 V HN 0.967 nan 8.190 nan 0.000 0.424 551 T N 6.929 121.567 114.554 0.140 0.000 2.758 551 T HA 0.445 4.769 4.350 -0.044 0.000 0.285 551 T C -1.353 173.475 174.700 0.212 0.000 0.981 551 T CA 0.040 62.210 62.100 0.118 0.000 0.965 551 T CB 0.664 69.521 68.868 -0.019 0.000 0.927 551 T HN 0.587 nan 8.240 nan 0.000 0.448 552 Y N 4.374 124.750 120.300 0.126 0.000 2.331 552 Y HA 0.608 5.134 4.550 -0.041 0.000 0.338 552 Y C -0.912 175.056 175.900 0.114 0.000 0.992 552 Y CA -1.934 56.250 58.100 0.139 0.000 1.121 552 Y CB 0.541 39.131 38.460 0.217 0.000 1.184 552 Y HN 0.553 nan 8.280 nan 0.000 0.469 553 I N 7.193 127.632 120.570 -0.218 0.000 2.355 553 I HA 0.198 4.342 4.170 -0.044 0.000 0.288 553 I C -0.539 175.256 176.117 -0.537 0.000 0.999 553 I CA -0.770 60.367 61.300 -0.272 0.000 1.163 553 I CB 0.996 38.916 38.000 -0.133 0.000 1.316 553 I HN 0.636 nan 8.210 nan 0.000 0.454 554 D N 5.758 125.825 120.400 -0.554 0.000 2.466 554 D HA 0.057 4.671 4.640 -0.044 0.000 0.262 554 D C 0.999 177.210 176.300 -0.149 0.000 1.177 554 D CA -0.509 53.201 54.000 -0.483 0.000 1.035 554 D CB 0.601 41.172 40.800 -0.381 0.000 1.105 554 D HN 0.512 nan 8.370 nan 0.000 0.551 555 E N 0.045 120.213 120.200 -0.054 0.000 2.401 555 E HA -0.205 4.119 4.350 -0.044 0.000 0.199 555 E C 0.718 177.328 176.600 0.017 0.000 1.023 555 E CA 0.920 57.335 56.400 0.025 0.000 0.859 555 E CB -0.426 29.304 29.700 0.050 0.000 0.780 555 E HN 0.559 nan 8.360 nan 0.000 0.523 556 K N 0.427 120.818 120.400 -0.014 0.000 2.374 556 K HA 0.206 4.500 4.320 -0.044 0.000 0.196 556 K C 0.205 176.800 176.600 -0.009 0.000 1.023 556 K CA -0.206 56.076 56.287 -0.008 0.000 1.103 556 K CB 0.441 32.933 32.500 -0.014 0.000 0.848 556 K HN -0.013 nan 8.250 nan 0.000 0.528 557 R N 0.360 120.851 120.500 -0.016 0.000 3.919 557 R HA -0.158 4.156 4.340 -0.044 0.000 0.412 557 R C -0.699 175.633 176.300 0.054 0.000 1.102 557 R CA 0.793 56.896 56.100 0.006 0.000 1.082 557 R CB -2.294 28.015 30.300 0.015 0.000 1.671 557 R HN 0.322 nan 8.270 nan 0.000 0.540 558 D N 0.177 120.578 120.400 0.001 0.000 2.339 558 D HA 0.447 5.061 4.640 -0.044 0.000 0.245 558 D C 0.018 176.320 176.300 0.004 0.000 1.115 558 D CA 0.140 54.126 54.000 -0.024 0.000 0.917 558 D CB 0.471 41.215 40.800 -0.093 0.000 1.192 558 D HN 0.123 nan 8.370 nan 0.000 0.428 559 F N -0.118 119.750 119.950 -0.136 0.000 2.626 559 F HA 0.814 5.314 4.527 -0.045 0.000 0.311 559 F C -1.073 174.642 175.800 -0.142 0.000 1.088 559 F CA -1.223 56.681 58.000 -0.161 0.000 0.949 559 F CB 1.328 40.211 39.000 -0.196 0.000 1.322 559 F HN 0.014 nan 8.300 nan 0.000 0.461 560 R N 0.186 120.682 120.500 -0.007 0.000 2.643 560 R HA 0.608 4.922 4.340 -0.044 0.000 0.269 560 R C -1.647 174.503 176.300 -0.250 0.000 1.037 560 R CA -0.950 54.993 56.100 -0.261 0.000 0.894 560 R CB 2.196 32.207 30.300 -0.483 0.000 1.238 560 R HN 0.892 nan 8.270 nan 0.000 0.459 561 T N 3.033 117.392 114.554 -0.326 0.000 2.779 561 T HA 0.588 4.912 4.350 -0.044 0.000 0.280 561 T C -1.043 173.444 174.700 -0.356 0.000 0.987 561 T CA -0.291 61.688 62.100 -0.202 0.000 0.966 561 T CB 0.408 69.240 68.868 -0.059 0.000 0.933 561 T HN 0.271 nan 8.240 nan 0.000 0.442 562 Y N 1.082 121.418 120.300 0.060 0.000 2.446 562 Y HA 0.511 5.035 4.550 -0.044 0.000 0.345 562 Y C 0.664 176.590 175.900 0.044 0.000 0.984 562 Y CA -1.274 56.853 58.100 0.046 0.000 1.058 562 Y CB 1.492 39.980 38.460 0.045 0.000 1.220 562 Y HN 0.380 nan 8.280 nan 0.000 0.455 563 R N 2.616 123.236 120.500 0.199 0.000 2.347 563 R HA 0.216 4.530 4.340 -0.044 0.000 0.304 563 R C 0.703 177.084 176.300 0.134 0.000 1.072 563 R CA 0.061 56.242 56.100 0.136 0.000 0.980 563 R CB 0.455 30.820 30.300 0.108 0.000 0.986 563 R HN 0.881 nan 8.270 nan 0.000 0.448 564 L N 2.144 123.427 121.223 0.100 0.000 2.046 564 L HA -0.246 4.068 4.340 -0.044 0.000 0.208 564 L C 2.376 179.276 176.870 0.051 0.000 1.077 564 L CA 1.785 56.665 54.840 0.068 0.000 0.747 564 L CB -0.390 41.699 42.059 0.051 0.000 0.896 564 L HN 0.747 nan 8.230 nan 0.000 0.432 565 S N -0.254 115.478 115.700 0.054 0.000 2.419 565 S HA -0.133 4.311 4.470 -0.044 0.000 0.233 565 S C 1.891 176.527 174.600 0.060 0.000 1.016 565 S CA 0.879 59.104 58.200 0.042 0.000 0.974 565 S CB -0.572 62.652 63.200 0.039 0.000 0.786 565 S HN 0.385 nan 8.310 nan 0.000 0.492 566 L N 0.389 121.677 121.223 0.110 0.000 2.179 566 L HA 0.138 4.451 4.340 -0.044 0.000 0.208 566 L C 2.454 179.441 176.870 0.195 0.000 1.096 566 L CA 0.625 55.584 54.840 0.199 0.000 0.779 566 L CB -0.485 41.714 42.059 0.233 0.000 0.922 566 L HN 0.305 nan 8.230 nan 0.000 0.443 567 L N -0.204 121.080 121.223 0.100 0.000 2.141 567 L HA -0.212 4.102 4.340 -0.044 0.000 0.209 567 L C 2.564 179.436 176.870 0.002 0.000 1.094 567 L CA 1.200 56.056 54.840 0.026 0.000 0.763 567 L CB -0.394 41.634 42.059 -0.051 0.000 0.908 567 L HN 0.339 nan 8.230 nan 0.000 0.437 568 E N 0.501 120.698 120.200 -0.006 0.000 2.110 568 E HA -0.243 4.081 4.350 -0.044 0.000 0.193 568 E C 1.901 178.457 176.600 -0.073 0.000 0.988 568 E CA 1.386 57.760 56.400 -0.042 0.000 0.804 568 E CB 0.160 29.836 29.700 -0.040 0.000 0.745 568 E HN 0.531 nan 8.360 nan 0.000 0.458 569 E N -1.178 118.967 120.200 -0.091 0.000 2.122 569 E HA -0.097 4.227 4.350 -0.044 0.000 0.190 569 E C 1.310 177.677 176.600 -0.389 0.000 0.977 569 E CA 0.780 57.019 56.400 -0.268 0.000 0.820 569 E CB 0.143 29.617 29.700 -0.377 0.000 0.770 569 E HN 0.391 nan 8.360 nan 0.000 0.462 570 Y N -0.268 120.020 120.300 -0.020 0.000 2.442 570 Y HA 0.266 4.790 4.550 -0.043 0.000 0.250 570 Y C 0.991 176.869 175.900 -0.036 0.000 1.113 570 Y CA 0.190 58.278 58.100 -0.020 0.000 1.273 570 Y CB 1.372 39.829 38.460 -0.005 0.000 1.138 570 Y HN 0.040 nan 8.280 nan 0.000 0.522 571 G N 0.228 109.062 108.800 0.056 0.000 2.756 571 G HA2 -0.050 3.884 3.960 -0.044 0.000 0.678 571 G HA3 -0.050 3.884 3.960 -0.044 0.000 0.678 571 G C -0.657 174.217 174.900 -0.042 0.000 1.349 571 G CA -1.043 44.054 45.100 -0.006 0.000 0.847 571 G HN 0.766 nan 8.290 nan 0.000 0.548 572 C N -1.874 117.378 119.300 -0.081 0.000 3.320 572 C HA 0.857 5.291 4.460 -0.044 0.000 0.335 572 C C 1.114 176.040 174.990 -0.106 0.000 1.430 572 C CA -0.494 58.443 59.018 -0.135 0.000 1.271 572 C CB 0.883 28.481 27.740 -0.237 0.000 1.609 572 C HN 2.463 nan 8.230 nan 0.000 0.457 573 C N 1.345 120.578 119.300 -0.110 0.000 2.656 573 C HA 0.552 4.986 4.460 -0.044 0.000 0.391 573 C C 0.686 175.620 174.990 -0.093 0.000 1.300 573 C CA -0.358 58.614 59.018 -0.076 0.000 2.302 573 C CB -0.203 27.509 27.740 -0.047 0.000 2.655 573 C HN 1.322 nan 8.230 nan 0.000 0.656 574 K N 1.567 121.925 120.400 -0.070 0.000 2.286 574 K HA 0.175 4.469 4.320 -0.044 0.000 0.256 574 K C 0.587 177.131 176.600 -0.093 0.000 0.999 574 K CA 1.078 57.320 56.287 -0.076 0.000 0.908 574 K CB 0.238 32.705 32.500 -0.054 0.000 0.981 574 K HN 0.995 nan 8.250 nan 0.000 0.500 575 E N -0.558 119.572 120.200 -0.118 0.000 3.791 575 E HA -0.267 4.057 4.350 -0.044 0.000 0.159 575 E C 0.900 177.342 176.600 -0.263 0.000 0.972 575 E CA 1.132 57.446 56.400 -0.143 0.000 2.734 575 E CB -1.333 28.328 29.700 -0.064 0.000 1.524 575 E HN 0.498 nan 8.360 nan 0.000 0.614 576 L N 1.250 122.279 121.223 -0.324 0.000 2.056 576 L HA 0.172 4.486 4.340 -0.044 0.000 0.207 576 L C 2.181 178.875 176.870 -0.293 0.000 1.078 576 L CA 2.782 57.324 54.840 -0.497 0.000 0.749 576 L CB -0.813 40.948 42.059 -0.498 0.000 0.901 576 L HN 0.409 nan 8.230 nan 0.000 0.433 577 A N -0.633 122.065 122.820 -0.202 0.000 1.908 577 A HA -0.246 4.047 4.320 -0.044 0.000 0.218 577 A C 2.481 180.004 177.584 -0.101 0.000 1.181 577 A CA 2.370 54.326 52.037 -0.134 0.000 0.627 577 A CB -1.193 17.745 19.000 -0.104 0.000 0.818 577 A HN 0.681 nan 8.150 nan 0.000 0.445 578 S N -0.298 115.334 115.700 -0.113 0.000 2.383 578 S HA -0.152 4.291 4.470 -0.044 0.000 0.227 578 S C 1.974 176.537 174.600 -0.060 0.000 1.026 578 S CA 1.172 59.324 58.200 -0.080 0.000 0.981 578 S CB -0.403 62.734 63.200 -0.103 0.000 0.818 578 S HN 0.601 nan 8.310 nan 0.000 0.472 579 R N 0.766 121.184 120.500 -0.137 0.000 2.115 579 R HA 0.231 4.545 4.340 -0.044 0.000 0.230 579 R C 2.290 178.652 176.300 0.104 0.000 1.111 579 R CA 1.208 57.272 56.100 -0.060 0.000 0.976 579 R CB -0.543 29.649 30.300 -0.180 0.000 0.870 579 R HN 0.397 nan 8.270 nan 0.000 0.445 580 L N 0.001 121.227 121.223 0.005 0.000 2.141 580 L HA -0.130 4.184 4.340 -0.044 0.000 0.209 580 L C 2.474 179.378 176.870 0.058 0.000 1.094 580 L CA 1.234 56.091 54.840 0.028 0.000 0.763 580 L CB -0.266 41.775 42.059 -0.031 0.000 0.908 580 L HN 0.147 nan 8.230 nan 0.000 0.437 581 R N -1.100 119.431 120.500 0.053 0.000 2.073 581 R HA -0.217 4.097 4.340 -0.044 0.000 0.234 581 R C 2.309 178.673 176.300 0.107 0.000 1.134 581 R CA 1.769 57.905 56.100 0.061 0.000 0.952 581 R CB -0.513 29.814 30.300 0.045 0.000 0.850 581 R HN 0.229 nan 8.270 nan 0.000 0.433 582 Y N 1.130 121.461 120.300 0.050 0.000 2.165 582 Y HA -0.273 4.251 4.550 -0.042 0.000 0.286 582 Y C 2.276 178.235 175.900 0.098 0.000 1.155 582 Y CA 1.527 59.689 58.100 0.102 0.000 1.164 582 Y CB -0.327 38.252 38.460 0.198 0.000 0.978 582 Y HN 0.096 nan 8.280 nan 0.000 0.513 583 A N 0.646 123.615 122.820 0.247 0.000 1.908 583 A HA -0.239 4.055 4.320 -0.044 0.000 0.218 583 A C 2.397 179.995 177.584 0.023 0.000 1.181 583 A CA 1.817 53.929 52.037 0.125 0.000 0.627 583 A CB -0.798 18.276 19.000 0.124 0.000 0.818 583 A HN 0.458 nan 8.150 nan 0.000 0.445 584 R N -0.375 120.139 120.500 0.023 0.000 2.091 584 R HA -0.126 4.188 4.340 -0.044 0.000 0.238 584 R C 2.051 178.331 176.300 -0.033 0.000 1.136 584 R CA 2.248 58.351 56.100 0.005 0.000 0.959 584 R CB -1.092 29.224 30.300 0.027 0.000 0.856 584 R HN 0.510 nan 8.270 nan 0.000 0.437 585 T N 1.566 116.074 114.554 -0.077 0.000 2.746 585 T HA -0.132 4.192 4.350 -0.044 0.000 0.267 585 T C 1.891 176.518 174.700 -0.121 0.000 1.039 585 T CA 1.549 63.575 62.100 -0.125 0.000 1.142 585 T CB -0.072 68.668 68.868 -0.214 0.000 0.866 585 T HN 0.153 nan 8.240 nan 0.000 0.444 586 M N 0.793 120.312 119.600 -0.135 0.000 2.175 586 M HA -0.001 4.453 4.480 -0.044 0.000 0.264 586 M C 2.469 178.799 176.300 0.049 0.000 1.063 586 M CA 0.978 56.283 55.300 0.010 0.000 1.119 586 M CB -1.391 31.198 32.600 -0.018 0.000 1.377 586 M HN 0.139 nan 8.290 nan 0.000 0.415 587 V N 0.551 120.457 119.914 -0.015 0.000 2.358 587 V HA -0.243 3.851 4.120 -0.044 0.000 0.246 587 V C 2.015 178.083 176.094 -0.043 0.000 1.047 587 V CA 1.695 63.973 62.300 -0.036 0.000 1.035 587 V CB -0.711 31.087 31.823 -0.043 0.000 0.658 587 V HN 0.328 nan 8.190 nan 0.000 0.452 588 D N -0.037 120.335 120.400 -0.046 0.000 2.123 588 D HA -0.199 4.415 4.640 -0.044 0.000 0.196 588 D C 2.182 178.436 176.300 -0.076 0.000 0.992 588 D CA 1.461 55.426 54.000 -0.059 0.000 0.833 588 D CB -0.136 40.628 40.800 -0.061 0.000 0.954 588 D HN 0.411 nan 8.370 nan 0.000 0.455 589 K N 0.402 120.751 120.400 -0.086 0.000 2.026 589 K HA -0.092 4.202 4.320 -0.044 0.000 0.208 589 K C 2.357 178.864 176.600 -0.154 0.000 1.048 589 K CA 0.650 56.840 56.287 -0.163 0.000 0.929 589 K CB -0.161 32.184 32.500 -0.258 0.000 0.713 589 K HN 0.080 nan 8.250 nan 0.000 0.439 590 L N 0.875 122.073 121.223 -0.042 0.000 2.042 590 L HA -0.225 4.089 4.340 -0.044 0.000 0.210 590 L C 2.366 179.206 176.870 -0.050 0.000 1.076 590 L CA 1.144 55.979 54.840 -0.008 0.000 0.749 590 L CB -0.335 41.719 42.059 -0.009 0.000 0.893 590 L HN 0.248 nan 8.230 nan 0.000 0.432 591 L N -0.750 120.437 121.223 -0.061 0.000 2.141 591 L HA -0.162 4.152 4.340 -0.044 0.000 0.209 591 L C 2.830 179.665 176.870 -0.058 0.000 1.094 591 L CA 1.287 56.096 54.840 -0.052 0.000 0.763 591 L CB -0.434 41.595 42.059 -0.051 0.000 0.908 591 L HN 0.384 nan 8.230 nan 0.000 0.437 592 S N -0.979 114.673 115.700 -0.080 0.000 2.387 592 S HA -0.132 4.312 4.470 -0.044 0.000 0.226 592 S C 1.980 176.527 174.600 -0.089 0.000 1.026 592 S CA 0.998 59.147 58.200 -0.086 0.000 0.972 592 S CB -0.382 62.755 63.200 -0.106 0.000 0.814 592 S HN 0.468 nan 8.310 nan 0.000 0.477 593 S N 0.619 116.254 115.700 -0.108 0.000 2.593 593 S HA 0.323 4.767 4.470 -0.044 0.000 0.217 593 S C 1.093 175.657 174.600 -0.061 0.000 0.966 593 S CA 0.252 58.390 58.200 -0.104 0.000 0.914 593 S CB -1.057 62.049 63.200 -0.157 0.000 0.776 593 S HN 0.916 nan 8.310 nan 0.000 0.523 594 R N 0.882 121.357 120.500 -0.041 0.000 4.470 594 R HA 0.341 4.655 4.340 -0.044 0.000 0.158 594 R C 0.432 176.727 176.300 -0.007 0.000 0.332 594 R CA 1.266 57.359 56.100 -0.012 0.000 0.887 594 R CB -2.501 27.792 30.300 -0.012 0.000 0.993 594 R HN 1.461 nan 8.270 nan 0.000 0.256 595 S N 0.000 115.702 115.700 0.004 0.000 2.498 595 S HA 0.000 4.444 4.470 -0.044 0.000 0.327 595 S CA 0.000 nan 58.200 nan 0.000 1.107 595 S CB 0.000 nan 63.200 nan 0.000 0.593 595 S HN 0.000 nan 8.310 nan 0.000 0.517