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 3hch_1_A DATA FIRST_RESID 378 DATA SEQUENCE YKKPSDAELK RTLTEEQYQV TQNSATEYAF SHEYDHLFKP GIYVDVVSGE DATA SEQUENCE PLFSSADKYD SGSGWPSFTR PIDAKSVTEH DDFSYNMRRT EVRSHAADSH DATA SEQUENCE LGHVFPDGPR DKGGLRYSIN GASLKFIPLE QMDAAGYGAL KSKVK 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 378 Y HA 0.000 nan 4.550 nan 0.000 0.201 378 Y C 0.000 175.872 175.900 -0.047 0.000 1.272 378 Y CA 0.000 58.044 58.100 -0.093 0.000 1.940 378 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 379 K N 1.570 122.094 120.400 0.208 0.000 3.529 379 K HA 0.225 4.545 4.320 -0.000 0.000 0.163 379 K C -1.454 175.191 176.600 0.075 0.000 1.066 379 K CA 0.059 56.432 56.287 0.143 0.000 0.748 379 K CB 0.467 33.095 32.500 0.214 0.000 0.839 379 K HN 0.309 nan 8.250 nan 0.000 0.503 380 K N 2.140 122.570 120.400 0.051 0.000 2.323 380 K HA 0.449 4.768 4.320 -0.000 0.000 0.259 380 K C -2.392 174.228 176.600 0.035 0.000 0.947 380 K CA -1.621 54.686 56.287 0.034 0.000 0.819 380 K CB 1.302 33.812 32.500 0.017 0.000 1.109 380 K HN -0.001 nan 8.250 nan 0.000 0.429 381 P HA 0.011 nan 4.420 nan 0.000 0.271 381 P C -0.839 176.488 177.300 0.045 0.000 1.244 381 P CA -0.530 62.595 63.100 0.041 0.000 0.793 381 P CB 0.582 32.311 31.700 0.048 0.000 0.984 382 S N -0.815 114.912 115.700 0.044 0.000 2.579 382 S HA 0.006 4.476 4.470 -0.000 0.000 0.275 382 S C 1.000 175.645 174.600 0.076 0.000 1.345 382 S CA -0.055 58.175 58.200 0.050 0.000 1.031 382 S CB 0.454 63.678 63.200 0.040 0.000 0.892 382 S HN 0.517 nan 8.310 nan 0.000 0.529 383 D N 2.214 122.670 120.400 0.092 0.000 2.190 383 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 383 D C 1.992 178.391 176.300 0.165 0.000 0.992 383 D CA 1.717 55.817 54.000 0.166 0.000 0.854 383 D CB -0.358 40.545 40.800 0.172 0.000 0.936 383 D HN 0.735 nan 8.370 nan 0.000 0.462 384 A N 0.201 123.072 122.820 0.086 0.000 1.898 384 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 384 A C 2.135 179.737 177.584 0.030 0.000 1.181 384 A CA 1.388 53.448 52.037 0.038 0.000 0.620 384 A CB -0.635 18.379 19.000 0.024 0.000 0.819 384 A HN 0.301 nan 8.150 nan 0.000 0.442 385 E N -0.095 120.132 120.200 0.045 0.000 2.085 385 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 385 E C 1.955 178.592 176.600 0.062 0.000 0.994 385 E CA 1.309 57.735 56.400 0.044 0.000 0.801 385 E CB -0.204 29.523 29.700 0.044 0.000 0.743 385 E HN 0.655 nan 8.360 nan 0.000 0.453 386 L N 0.386 121.673 121.223 0.106 0.000 2.046 386 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 386 L C 2.648 179.610 176.870 0.153 0.000 1.077 386 L CA 1.053 55.991 54.840 0.163 0.000 0.747 386 L CB -0.365 41.833 42.059 0.231 0.000 0.896 386 L HN 0.027 nan 8.230 nan 0.000 0.432 387 K N 0.220 120.646 120.400 0.044 0.000 2.152 387 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 387 K C 2.102 178.630 176.600 -0.121 0.000 1.048 387 K CA 1.350 57.492 56.287 -0.241 0.000 0.933 387 K CB 0.057 32.358 32.500 -0.331 0.000 0.721 387 K HN 0.068 nan 8.250 nan 0.000 0.447 388 R N -0.905 119.570 120.500 -0.041 0.000 2.280 388 R HA 0.088 4.428 4.340 -0.000 0.000 0.195 388 R C 1.605 177.910 176.300 0.008 0.000 0.935 388 R CA 1.279 57.366 56.100 -0.022 0.000 1.033 388 R CB 0.184 30.475 30.300 -0.014 0.000 0.964 388 R HN 0.467 nan 8.270 nan 0.000 0.489 389 T N -2.843 111.731 114.554 0.033 0.000 2.990 389 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 389 T C 0.995 175.736 174.700 0.068 0.000 1.041 389 T CA -0.071 62.058 62.100 0.049 0.000 1.010 389 T CB 0.242 69.142 68.868 0.054 0.000 1.003 389 T HN -0.102 nan 8.240 nan 0.000 0.499 390 L N 2.621 123.896 121.223 0.087 0.000 2.334 390 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 390 L C 0.847 177.775 176.870 0.096 0.000 1.018 390 L CA -1.268 53.640 54.840 0.114 0.000 0.811 390 L CB 1.629 43.795 42.059 0.178 0.000 1.271 390 L HN 0.180 nan 8.230 nan 0.000 0.443 391 T N -2.969 111.646 114.554 0.102 0.000 2.802 391 T HA 0.014 4.364 4.350 -0.000 0.000 0.305 391 T C 0.911 175.683 174.700 0.119 0.000 1.053 391 T CA -0.347 61.806 62.100 0.089 0.000 1.058 391 T CB 1.196 70.115 68.868 0.086 0.000 0.988 391 T HN 0.678 nan 8.240 nan 0.000 0.539 392 E N 0.471 120.727 120.200 0.093 0.000 2.097 392 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 392 E C 2.070 178.769 176.600 0.166 0.000 1.000 392 E CA 1.695 58.166 56.400 0.119 0.000 0.804 392 E CB -0.253 29.493 29.700 0.077 0.000 0.740 392 E HN 0.721 nan 8.360 nan 0.000 0.454 393 E N 0.137 120.417 120.200 0.134 0.000 2.047 393 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 393 E C 2.219 178.901 176.600 0.137 0.000 0.987 393 E CA 1.130 57.609 56.400 0.133 0.000 0.799 393 E CB -0.236 29.544 29.700 0.133 0.000 0.752 393 E HN 0.501 nan 8.360 nan 0.000 0.449 394 Q N -0.277 119.611 119.800 0.145 0.000 2.084 394 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 394 Q C 2.088 178.169 176.000 0.134 0.000 0.978 394 Q CA 1.571 57.454 55.803 0.134 0.000 0.844 394 Q CB -0.345 28.476 28.738 0.138 0.000 0.898 394 Q HN 0.309 nan 8.270 nan 0.000 0.426 395 Y N 1.527 121.860 120.300 0.055 0.000 2.114 395 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 395 Y C 2.357 178.282 175.900 0.041 0.000 1.143 395 Y CA 1.666 59.793 58.100 0.045 0.000 1.135 395 Y CB -0.026 38.457 38.460 0.038 0.000 0.980 395 Y HN 0.043 nan 8.280 nan 0.000 0.499 396 Q N -0.353 119.518 119.800 0.119 0.000 2.084 396 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 396 Q C 2.516 178.477 176.000 -0.065 0.000 0.978 396 Q CA 1.715 57.523 55.803 0.009 0.000 0.844 396 Q CB -0.846 27.954 28.738 0.103 0.000 0.898 396 Q HN 0.477 nan 8.270 nan 0.000 0.426 397 V N 1.155 121.068 119.914 -0.001 0.000 2.270 397 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 397 V C 2.627 178.736 176.094 0.025 0.000 1.043 397 V CA 2.295 64.610 62.300 0.026 0.000 1.014 397 V CB -1.103 30.760 31.823 0.067 0.000 0.645 397 V HN 0.557 nan 8.190 nan 0.000 0.447 398 T N -2.590 111.959 114.554 -0.008 0.000 2.857 398 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 398 T C 1.737 176.396 174.700 -0.069 0.000 1.048 398 T CA 0.955 63.055 62.100 -0.000 0.000 1.139 398 T CB -0.132 68.738 68.868 0.003 0.000 0.874 398 T HN 0.370 nan 8.240 nan 0.000 0.455 399 Q N 0.861 120.521 119.800 -0.234 0.000 2.349 399 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 399 Q C 1.127 176.956 176.000 -0.285 0.000 0.920 399 Q CA 0.679 56.284 55.803 -0.330 0.000 0.901 399 Q CB -0.040 28.298 28.738 -0.666 0.000 1.021 399 Q HN 0.499 nan 8.270 nan 0.000 0.519 400 N N 0.029 118.560 118.700 -0.282 0.000 2.187 400 N HA 0.072 4.812 4.740 -0.000 0.000 0.212 400 N C -0.513 174.891 175.510 -0.177 0.000 1.152 400 N CA 0.030 52.971 53.050 -0.182 0.000 0.872 400 N CB 0.876 39.281 38.487 -0.136 0.000 1.025 400 N HN -0.099 nan 8.380 nan 0.000 0.514 401 S N -0.207 115.355 115.700 -0.229 0.000 3.533 401 S HA -0.230 4.240 4.470 -0.000 0.000 0.347 401 S C 0.378 174.792 174.600 -0.310 0.000 1.101 401 S CA 0.558 58.460 58.200 -0.496 0.000 1.009 401 S CB -1.721 61.034 63.200 -0.742 0.000 0.916 401 S HN 0.574 nan 8.310 nan 0.000 0.496 402 A N 1.614 124.351 122.820 -0.138 0.000 2.544 402 A HA 0.485 4.805 4.320 -0.000 0.000 0.301 402 A C 0.783 178.339 177.584 -0.048 0.000 1.368 402 A CA -0.067 51.922 52.037 -0.080 0.000 1.045 402 A CB -0.119 18.858 19.000 -0.039 0.000 1.129 402 A HN 0.430 nan 8.150 nan 0.000 0.540 403 T N 3.312 117.827 114.554 -0.065 0.000 2.822 403 T HA 0.104 4.454 4.350 -0.000 0.000 0.288 403 T C 0.700 175.416 174.700 0.027 0.000 0.991 403 T CA 0.641 62.725 62.100 -0.026 0.000 1.176 403 T CB -0.111 68.700 68.868 -0.094 0.000 0.951 403 T HN 0.814 nan 8.240 nan 0.000 0.526 404 E N 2.953 123.239 120.200 0.143 0.000 2.418 404 E HA 0.009 4.359 4.350 -0.000 0.000 0.261 404 E C -0.800 175.990 176.600 0.316 0.000 1.070 404 E CA -0.635 55.878 56.400 0.189 0.000 0.931 404 E CB 0.323 30.177 29.700 0.257 0.000 0.954 404 E HN 0.501 nan 8.360 nan 0.000 0.439 405 Y N 0.785 121.214 120.300 0.215 0.000 2.610 405 Y HA 0.112 4.662 4.550 -0.000 0.000 0.332 405 Y C 0.999 176.837 175.900 -0.103 0.000 1.201 405 Y CA 0.442 58.615 58.100 0.121 0.000 1.465 405 Y CB 0.364 38.867 38.460 0.070 0.000 1.283 405 Y HN 0.634 nan 8.280 nan 0.000 0.563 406 A N 3.556 126.226 122.820 -0.249 0.000 2.565 406 A HA 0.206 4.526 4.320 -0.000 0.000 0.237 406 A C 0.216 177.554 177.584 -0.410 0.000 1.053 406 A CA 0.047 51.445 52.037 -1.066 0.000 0.755 406 A CB -0.830 17.521 19.000 -1.083 0.000 0.980 406 A HN 0.903 nan 8.150 nan 0.000 0.506 407 F N 0.337 120.021 119.950 -0.443 0.000 2.794 407 F HA -0.307 4.220 4.527 -0.000 0.000 0.335 407 F C 1.899 177.710 175.800 0.019 0.000 0.653 407 F CA 1.253 59.156 58.000 -0.162 0.000 1.266 407 F CB -2.176 36.758 39.000 -0.110 0.000 1.666 407 F HN 0.705 nan 8.300 nan 0.000 0.314 408 S N -2.260 113.496 115.700 0.092 0.000 2.486 408 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 408 S C 0.634 175.318 174.600 0.140 0.000 1.011 408 S CA 0.420 58.705 58.200 0.143 0.000 0.921 408 S CB 0.040 63.357 63.200 0.195 0.000 0.785 408 S HN 0.538 nan 8.310 nan 0.000 0.517 409 H N 1.222 120.325 119.070 0.055 0.000 2.479 409 H HA 0.373 4.928 4.556 -0.000 0.000 0.335 409 H C 0.257 175.629 175.328 0.073 0.000 1.142 409 H CA -0.088 55.970 56.048 0.017 0.000 1.234 409 H CB 1.714 31.465 29.762 -0.018 0.000 1.503 409 H HN 0.142 nan 8.280 nan 0.000 0.510 410 E N 2.538 122.633 120.200 -0.175 0.000 2.265 410 E HA -0.161 4.188 4.350 -0.000 0.000 0.196 410 E C 0.923 177.703 176.600 0.301 0.000 0.996 410 E CA 0.982 57.405 56.400 0.038 0.000 0.832 410 E CB -0.053 29.550 29.700 -0.160 0.000 0.756 410 E HN 0.543 nan 8.360 nan 0.000 0.491 411 Y N 0.452 120.978 120.300 0.377 0.000 2.516 411 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 411 Y C 1.749 177.537 175.900 -0.187 0.000 1.131 411 Y CA 0.295 58.450 58.100 0.092 0.000 1.281 411 Y CB -0.659 37.873 38.460 0.121 0.000 1.013 411 Y HN 0.090 nan 8.280 nan 0.000 0.554 412 D N -0.771 119.620 120.400 -0.014 0.000 2.221 412 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 412 D C 1.584 177.588 176.300 -0.494 0.000 0.982 412 D CA 1.462 55.243 54.000 -0.365 0.000 0.857 412 D CB -0.014 40.473 40.800 -0.522 0.000 0.934 412 D HN 0.402 nan 8.370 nan 0.000 0.475 413 H N -1.473 117.561 119.070 -0.061 0.000 2.705 413 H HA 0.176 4.732 4.556 -0.000 0.000 0.269 413 H C 0.175 175.470 175.328 -0.055 0.000 0.998 413 H CA -0.420 55.658 56.048 0.049 0.000 1.193 413 H CB 0.670 30.480 29.762 0.080 0.000 1.485 413 H HN 0.136 nan 8.280 nan 0.000 0.521 414 L N 0.927 121.996 121.223 -0.255 0.000 2.290 414 L HA 0.199 4.539 4.340 -0.000 0.000 0.284 414 L C -1.000 175.419 176.870 -0.751 0.000 1.078 414 L CA 0.079 54.731 54.840 -0.313 0.000 0.815 414 L CB 0.031 41.956 42.059 -0.223 0.000 1.162 414 L HN -0.100 nan 8.230 nan 0.000 0.435 415 F N 4.555 124.474 119.950 -0.053 0.000 2.576 415 F HA 0.406 4.933 4.527 -0.000 0.000 0.365 415 F C 0.100 175.901 175.800 0.003 0.000 1.506 415 F CA -0.632 57.354 58.000 -0.024 0.000 1.113 415 F CB 0.247 39.242 39.000 -0.007 0.000 1.293 415 F HN 0.344 nan 8.300 nan 0.000 0.540 416 K N 1.897 122.320 120.400 0.039 0.000 2.166 416 K HA 0.493 4.813 4.320 -0.000 0.000 0.245 416 K C -2.619 174.133 176.600 0.254 0.000 0.967 416 K CA -1.907 54.457 56.287 0.129 0.000 0.863 416 K CB 1.337 33.907 32.500 0.118 0.000 1.107 416 K HN -0.093 nan 8.250 nan 0.000 0.436 417 P HA 0.165 nan 4.420 nan 0.000 0.276 417 P C -0.273 177.164 177.300 0.229 0.000 1.230 417 P CA 0.094 63.327 63.100 0.222 0.000 0.776 417 P CB 1.133 32.912 31.700 0.132 0.000 0.888 418 G N 2.068 110.960 108.800 0.153 0.000 2.345 418 G HA2 0.419 4.379 3.960 -0.000 0.000 0.285 418 G HA3 0.419 4.379 3.960 -0.000 0.000 0.285 418 G C -1.539 173.299 174.900 -0.104 0.000 1.297 418 G CA -0.604 44.400 45.100 -0.160 0.000 0.875 418 G HN 0.674 nan 8.290 nan 0.000 0.506 419 I N -2.865 117.464 120.570 -0.402 0.000 2.785 419 I HA 0.839 5.009 4.170 -0.000 0.000 0.302 419 I C -1.531 174.337 176.117 -0.414 0.000 1.069 419 I CA -1.479 59.672 61.300 -0.249 0.000 1.045 419 I CB 2.353 40.196 38.000 -0.261 0.000 1.236 419 I HN 0.447 nan 8.210 nan 0.000 0.429 420 Y N 4.073 124.343 120.300 -0.049 0.000 2.335 420 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 420 Y C 0.206 176.048 175.900 -0.097 0.000 0.977 420 Y CA -0.753 57.335 58.100 -0.020 0.000 1.114 420 Y CB 1.971 40.465 38.460 0.056 0.000 1.182 420 Y HN 0.543 nan 8.280 nan 0.000 0.463 421 V N -0.473 119.448 119.914 0.011 0.000 2.919 421 V HA 0.478 4.598 4.120 -0.000 0.000 0.316 421 V C -0.237 175.892 176.094 0.058 0.000 1.077 421 V CA -1.148 61.131 62.300 -0.035 0.000 0.977 421 V CB 2.058 33.799 31.823 -0.136 0.000 1.039 421 V HN 0.742 nan 8.190 nan 0.000 0.441 422 D N 1.539 121.964 120.400 0.042 0.000 2.450 422 D HA 0.019 4.659 4.640 -0.000 0.000 0.247 422 D C 1.345 177.693 176.300 0.081 0.000 1.162 422 D CA 0.614 54.648 54.000 0.057 0.000 0.879 422 D CB 2.015 42.833 40.800 0.030 0.000 1.163 422 D HN 0.855 nan 8.370 nan 0.000 0.472 423 V N 2.411 122.382 119.914 0.096 0.000 2.913 423 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 423 V C 1.769 177.917 176.094 0.090 0.000 1.098 423 V CA 0.851 63.215 62.300 0.106 0.000 1.121 423 V CB -0.390 31.505 31.823 0.120 0.000 0.714 423 V HN 0.448 nan 8.190 nan 0.000 0.487 424 V N 1.495 121.454 119.914 0.075 0.000 2.403 424 V HA -0.042 4.078 4.120 -0.000 0.000 0.239 424 V C 2.766 178.899 176.094 0.065 0.000 1.041 424 V CA 1.915 64.255 62.300 0.068 0.000 1.051 424 V CB 0.052 31.907 31.823 0.054 0.000 0.704 424 V HN 0.724 nan 8.190 nan 0.000 0.472 425 S N -0.073 115.663 115.700 0.061 0.000 2.503 425 S HA 0.214 4.684 4.470 -0.000 0.000 0.217 425 S C 1.719 176.369 174.600 0.083 0.000 0.999 425 S CA 0.759 58.998 58.200 0.065 0.000 0.914 425 S CB 0.513 63.749 63.200 0.060 0.000 0.782 425 S HN 1.206 nan 8.310 nan 0.000 0.520 426 G N 2.149 111.009 108.800 0.100 0.000 2.168 426 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.257 426 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.257 426 G C -0.148 174.873 174.900 0.202 0.000 0.997 426 G CA 0.483 45.678 45.100 0.159 0.000 0.708 426 G HN 0.996 nan 8.290 nan 0.000 0.520 427 E N 0.582 120.854 120.200 0.120 0.000 2.354 427 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 427 E C -2.535 174.092 176.600 0.046 0.000 1.036 427 E CA -2.027 54.437 56.400 0.107 0.000 0.876 427 E CB 0.847 30.581 29.700 0.058 0.000 1.009 427 E HN 0.171 nan 8.360 nan 0.000 0.416 428 P HA -0.010 nan 4.420 nan 0.000 0.267 428 P C -0.487 176.701 177.300 -0.186 0.000 1.209 428 P CA 0.231 63.280 63.100 -0.085 0.000 0.763 428 P CB 0.631 32.309 31.700 -0.037 0.000 0.816 429 L N 1.905 122.968 121.223 -0.266 0.000 2.600 429 L HA 0.330 4.670 4.340 -0.000 0.000 0.213 429 L C 0.140 176.404 176.870 -1.011 0.000 1.045 429 L CA 0.499 54.985 54.840 -0.591 0.000 0.863 429 L CB 0.092 41.861 42.059 -0.484 0.000 1.189 429 L HN 0.250 nan 8.230 nan 0.000 0.484 430 F N -1.000 118.779 119.950 -0.285 0.000 2.578 430 F HA 0.412 4.939 4.527 -0.000 0.000 0.311 430 F C 0.131 175.877 175.800 -0.091 0.000 1.094 430 F CA -0.718 57.030 58.000 -0.420 0.000 0.923 430 F CB 1.949 40.170 39.000 -1.299 0.000 1.230 430 F HN -0.367 nan 8.300 nan 0.000 0.450 431 S N 0.313 116.120 115.700 0.177 0.000 2.541 431 S HA 0.295 4.765 4.470 -0.000 0.000 0.283 431 S C 1.101 175.967 174.600 0.444 0.000 1.196 431 S CA -0.052 58.297 58.200 0.249 0.000 1.062 431 S CB 1.086 64.376 63.200 0.150 0.000 1.009 431 S HN 0.789 nan 8.310 nan 0.000 0.502 432 S N 4.136 120.109 115.700 0.455 0.000 2.423 432 S HA -0.172 4.297 4.470 -0.000 0.000 0.238 432 S C 1.911 176.715 174.600 0.339 0.000 1.028 432 S CA 1.186 59.666 58.200 0.466 0.000 1.000 432 S CB -0.848 62.581 63.200 0.382 0.000 0.797 432 S HN 0.937 nan 8.310 nan 0.000 0.487 433 A N 1.966 124.946 122.820 0.265 0.000 2.015 433 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 433 A C 1.759 179.477 177.584 0.223 0.000 1.163 433 A CA 1.428 53.587 52.037 0.202 0.000 0.646 433 A CB -0.378 18.708 19.000 0.144 0.000 0.806 433 A HN 0.577 nan 8.150 nan 0.000 0.448 434 D N -0.966 119.613 120.400 0.300 0.000 2.369 434 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 434 D C 0.475 177.028 176.300 0.421 0.000 1.077 434 D CA 0.138 54.340 54.000 0.337 0.000 0.842 434 D CB 0.222 41.219 40.800 0.329 0.000 0.947 434 D HN 0.419 nan 8.370 nan 0.000 0.509 435 K N 0.984 121.592 120.400 0.346 0.000 2.218 435 K HA 0.256 4.576 4.320 -0.000 0.000 0.276 435 K C -0.944 175.773 176.600 0.195 0.000 1.022 435 K CA -0.390 55.873 56.287 -0.040 0.000 0.946 435 K CB 0.655 33.042 32.500 -0.188 0.000 1.000 435 K HN -0.092 nan 8.250 nan 0.000 0.468 436 Y N -0.581 119.697 120.300 -0.037 0.000 2.638 436 Y HA 0.341 4.891 4.550 -0.000 0.000 0.335 436 Y C -1.556 174.405 175.900 0.102 0.000 1.155 436 Y CA -1.612 56.536 58.100 0.081 0.000 1.046 436 Y CB 0.954 39.418 38.460 0.006 0.000 1.303 436 Y HN 0.480 nan 8.280 nan 0.000 0.460 437 D N 0.981 121.444 120.400 0.106 0.000 2.313 437 D HA 0.267 4.906 4.640 -0.000 0.000 0.239 437 D C 0.496 176.806 176.300 0.017 0.000 1.142 437 D CA 0.128 54.134 54.000 0.010 0.000 0.847 437 D CB 1.503 42.299 40.800 -0.006 0.000 1.082 437 D HN 0.702 nan 8.370 nan 0.000 0.480 438 S N 2.239 117.837 115.700 -0.170 0.000 2.535 438 S HA 0.246 4.716 4.470 -0.000 0.000 0.214 438 S C 1.717 176.324 174.600 0.011 0.000 0.980 438 S CA 0.291 58.491 58.200 -0.001 0.000 0.907 438 S CB 0.028 63.171 63.200 -0.096 0.000 0.790 438 S HN 0.832 nan 8.310 nan 0.000 0.510 439 G N 1.722 110.515 108.800 -0.013 0.000 2.168 439 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 439 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 439 G C 1.027 175.944 174.900 0.029 0.000 0.977 439 G CA 0.874 46.004 45.100 0.050 0.000 0.659 439 G HN 1.271 nan 8.290 nan 0.000 0.533 440 S N -0.858 114.773 115.700 -0.116 0.000 2.461 440 S HA 0.364 4.834 4.470 -0.000 0.000 0.228 440 S C 2.381 176.513 174.600 -0.781 0.000 1.005 440 S CA 1.551 59.643 58.200 -0.179 0.000 0.942 440 S CB 0.037 63.263 63.200 0.042 0.000 0.776 440 S HN 2.389 nan 8.310 nan 0.000 0.514 441 G N -0.425 107.638 108.800 -1.228 0.000 2.175 441 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 441 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 441 G C -0.183 173.928 174.900 -1.315 0.000 0.982 441 G CA 0.070 43.833 45.100 -2.228 0.000 0.641 441 G HN 0.448 nan 8.290 nan 0.000 0.527 442 W N -0.035 120.959 121.300 -0.510 0.000 2.761 442 W HA 0.513 5.173 4.660 -0.000 0.000 0.340 442 W C -2.299 173.984 176.519 -0.393 0.000 1.072 442 W CA -2.613 54.521 57.345 -0.351 0.000 1.215 442 W CB 0.971 30.288 29.460 -0.239 0.000 1.420 442 W HN -0.116 nan 8.180 nan 0.000 0.519 443 P HA -0.094 nan 4.420 nan 0.000 0.261 443 P C -0.430 176.562 177.300 -0.514 0.000 1.165 443 P CA 1.250 64.090 63.100 -0.434 0.000 0.759 443 P CB 0.444 31.956 31.700 -0.313 0.000 0.772 444 S N 2.497 117.672 115.700 -0.875 0.000 2.536 444 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 444 S C -0.911 173.064 174.600 -1.042 0.000 1.101 444 S CA -0.327 57.398 58.200 -0.790 0.000 0.950 444 S CB 0.820 63.463 63.200 -0.929 0.000 1.056 444 S HN 0.191 nan 8.310 nan 0.000 0.481 445 F N 0.275 120.111 119.950 -0.191 0.000 2.601 445 F HA 0.351 4.878 4.527 -0.000 0.000 0.309 445 F C 1.519 177.561 175.800 0.404 0.000 1.089 445 F CA -0.963 57.069 58.000 0.054 0.000 0.940 445 F CB 1.853 40.717 39.000 -0.226 0.000 1.273 445 F HN 0.637 nan 8.300 nan 0.000 0.450 446 T N -1.690 113.220 114.554 0.592 0.000 3.043 446 T HA 0.183 4.533 4.350 -0.000 0.000 0.263 446 T C 0.376 175.316 174.700 0.401 0.000 1.094 446 T CA 0.382 62.748 62.100 0.443 0.000 1.127 446 T CB -0.091 68.902 68.868 0.209 0.000 0.905 446 T HN 0.692 nan 8.240 nan 0.000 0.490 447 R N -0.406 120.244 120.500 0.249 0.000 2.728 447 R HA 0.484 4.823 4.340 -0.000 0.000 0.274 447 R C -3.621 172.548 176.300 -0.219 0.000 1.032 447 R CA -1.934 54.110 56.100 -0.093 0.000 0.866 447 R CB 0.002 30.315 30.300 0.021 0.000 1.263 447 R HN -0.089 nan 8.270 nan 0.000 0.475 448 P HA 0.172 nan 4.420 nan 0.000 0.274 448 P C 0.819 177.893 177.300 -0.376 0.000 1.246 448 P CA -0.551 62.147 63.100 -0.670 0.000 0.795 448 P CB 0.851 32.115 31.700 -0.726 0.000 1.006 449 I N -0.464 119.862 120.570 -0.406 0.000 2.145 449 I HA -0.244 3.926 4.170 -0.000 0.000 0.244 449 I C 0.707 176.719 176.117 -0.175 0.000 1.075 449 I CA 2.001 63.169 61.300 -0.220 0.000 1.332 449 I CB 0.006 37.871 38.000 -0.224 0.000 1.033 449 I HN 0.466 nan 8.210 nan 0.000 0.410 450 D N -2.522 117.749 120.400 -0.215 0.000 2.645 450 D HA 0.453 5.093 4.640 -0.000 0.000 0.228 450 D C 0.609 176.801 176.300 -0.180 0.000 1.148 450 D CA 0.133 54.038 54.000 -0.159 0.000 0.860 450 D CB 1.721 42.447 40.800 -0.125 0.000 1.548 450 D HN 0.079 nan 8.370 nan 0.000 0.460 451 A N 2.212 124.956 122.820 -0.126 0.000 2.042 451 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 451 A C 1.728 179.236 177.584 -0.125 0.000 1.167 451 A CA 1.358 53.332 52.037 -0.105 0.000 0.649 451 A CB -0.385 18.584 19.000 -0.052 0.000 0.809 451 A HN 0.456 nan 8.150 nan 0.000 0.457 452 K N 0.010 120.319 120.400 -0.151 0.000 2.365 452 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 452 K C 1.866 178.325 176.600 -0.236 0.000 1.045 452 K CA 0.996 57.161 56.287 -0.203 0.000 0.962 452 K CB -0.420 31.956 32.500 -0.207 0.000 0.759 452 K HN 0.425 nan 8.250 nan 0.000 0.469 453 S N 0.601 116.176 115.700 -0.208 0.000 2.489 453 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 453 S C 0.941 175.449 174.600 -0.154 0.000 0.995 453 S CA 0.324 58.402 58.200 -0.203 0.000 0.934 453 S CB 0.048 63.066 63.200 -0.303 0.000 0.771 453 S HN 0.211 nan 8.310 nan 0.000 0.522 454 V N -2.013 117.820 119.914 -0.135 0.000 3.102 454 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 454 V C -0.818 175.267 176.094 -0.015 0.000 1.135 454 V CA -0.761 61.484 62.300 -0.091 0.000 1.022 454 V CB 1.869 33.616 31.823 -0.126 0.000 1.056 454 V HN -0.077 nan 8.190 nan 0.000 0.436 455 T N 2.012 116.564 114.554 -0.004 0.000 2.848 455 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 455 T C -0.764 173.944 174.700 0.012 0.000 0.995 455 T CA -0.371 61.741 62.100 0.021 0.000 0.970 455 T CB 1.372 70.251 68.868 0.018 0.000 0.976 455 T HN 0.890 nan 8.240 nan 0.000 0.441 456 E N 2.765 122.974 120.200 0.015 0.000 2.207 456 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 456 E C -0.499 176.107 176.600 0.010 0.000 0.927 456 E CA -1.056 55.316 56.400 -0.046 0.000 0.799 456 E CB 1.528 31.202 29.700 -0.043 0.000 1.172 456 E HN 0.791 nan 8.360 nan 0.000 0.404 457 H N -0.020 119.009 119.070 -0.068 0.000 3.012 457 H HA 0.321 4.877 4.556 -0.000 0.000 0.367 457 H C -1.326 173.947 175.328 -0.093 0.000 1.211 457 H CA -0.976 55.040 56.048 -0.054 0.000 1.139 457 H CB 1.259 31.004 29.762 -0.029 0.000 1.838 457 H HN 0.337 nan 8.280 nan 0.000 0.550 458 D N 1.195 121.618 120.400 0.038 0.000 2.362 458 D HA 0.189 4.829 4.640 -0.000 0.000 0.242 458 D C -0.408 175.840 176.300 -0.086 0.000 1.132 458 D CA 0.663 54.568 54.000 -0.158 0.000 0.907 458 D CB 1.565 42.261 40.800 -0.173 0.000 1.195 458 D HN 0.561 nan 8.370 nan 0.000 0.429 459 D N 0.231 120.406 120.400 -0.375 0.000 2.855 459 D HA 0.195 4.835 4.640 -0.000 0.000 0.241 459 D C -1.108 174.963 176.300 -0.382 0.000 1.277 459 D CA -0.609 53.296 54.000 -0.159 0.000 0.918 459 D CB 0.445 41.229 40.800 -0.027 0.000 1.462 459 D HN 0.106 nan 8.370 nan 0.000 0.559 460 F N 1.451 121.445 119.950 0.074 0.000 2.708 460 F HA 0.219 4.746 4.527 -0.000 0.000 0.300 460 F C 1.256 177.097 175.800 0.068 0.000 1.118 460 F CA -0.569 57.466 58.000 0.057 0.000 1.307 460 F CB 0.174 39.199 39.000 0.041 0.000 0.986 460 F HN 0.203 nan 8.300 nan 0.000 0.522 461 S N -1.869 113.958 115.700 0.211 0.000 2.634 461 S HA 0.206 4.676 4.470 -0.000 0.000 0.261 461 S C 0.230 174.984 174.600 0.256 0.000 1.271 461 S CA -0.326 57.993 58.200 0.199 0.000 0.985 461 S CB 0.251 63.583 63.200 0.221 0.000 0.968 461 S HN 0.399 nan 8.310 nan 0.000 0.568 462 Y N 0.211 120.528 120.300 0.029 0.000 4.236 462 Y HA -0.257 4.293 4.550 -0.000 0.000 0.220 462 Y C 0.597 176.511 175.900 0.023 0.000 1.115 462 Y CA 0.926 59.034 58.100 0.014 0.000 1.811 462 Y CB -2.281 36.173 38.460 -0.009 0.000 1.581 462 Y HN 0.893 nan 8.280 nan 0.000 0.643 463 N N -0.412 118.371 118.700 0.138 0.000 2.727 463 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 463 N C -0.567 175.014 175.510 0.118 0.000 1.040 463 N CA 1.787 54.905 53.050 0.114 0.000 0.712 463 N CB -0.930 37.603 38.487 0.077 0.000 0.912 463 N HN 0.602 nan 8.380 nan 0.000 0.545 464 M N -0.283 119.394 119.600 0.129 0.000 2.520 464 M HA 0.297 4.777 4.480 -0.000 0.000 0.283 464 M C 0.076 176.409 176.300 0.056 0.000 1.237 464 M CA -0.678 54.671 55.300 0.082 0.000 0.885 464 M CB 2.776 35.398 32.600 0.037 0.000 1.727 464 M HN -0.106 nan 8.290 nan 0.000 0.468 465 R N 2.745 123.256 120.500 0.017 0.000 2.205 465 R HA 0.504 4.844 4.340 -0.000 0.000 0.342 465 R C -1.280 174.894 176.300 -0.210 0.000 1.058 465 R CA 0.161 56.167 56.100 -0.155 0.000 0.904 465 R CB 0.376 30.671 30.300 -0.009 0.000 1.089 465 R HN 0.766 nan 8.270 nan 0.000 0.471 466 R N 1.456 121.760 120.500 -0.326 0.000 2.888 466 R HA 0.435 4.775 4.340 -0.000 0.000 0.266 466 R C -0.717 175.388 176.300 -0.326 0.000 1.020 466 R CA -0.862 55.063 56.100 -0.291 0.000 0.963 466 R CB 2.321 32.459 30.300 -0.271 0.000 1.197 466 R HN 0.370 nan 8.270 nan 0.000 0.481 467 T N 1.235 115.583 114.554 -0.343 0.000 2.809 467 T HA 0.164 4.514 4.350 -0.000 0.000 0.296 467 T C -0.557 173.935 174.700 -0.347 0.000 1.015 467 T CA -0.571 61.327 62.100 -0.336 0.000 0.954 467 T CB 1.193 69.864 68.868 -0.328 0.000 0.950 467 T HN 0.472 nan 8.240 nan 0.000 0.450 468 E N 2.821 122.751 120.200 -0.451 0.000 2.343 468 E HA 0.470 4.820 4.350 -0.000 0.000 0.269 468 E C -0.992 175.292 176.600 -0.526 0.000 1.047 468 E CA -0.618 55.406 56.400 -0.627 0.000 0.874 468 E CB 0.748 30.021 29.700 -0.712 0.000 1.033 468 E HN 0.295 nan 8.360 nan 0.000 0.409 469 V N 4.728 124.363 119.914 -0.464 0.000 2.495 469 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 469 V C -0.123 175.828 176.094 -0.237 0.000 1.031 469 V CA -0.677 61.477 62.300 -0.243 0.000 0.871 469 V CB 1.570 33.347 31.823 -0.075 0.000 0.988 469 V HN 0.724 nan 8.190 nan 0.000 0.432 470 R N 1.752 122.179 120.500 -0.121 0.000 2.867 470 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 470 R C -0.348 175.907 176.300 -0.074 0.000 1.014 470 R CA -0.697 55.346 56.100 -0.095 0.000 0.946 470 R CB 2.213 32.495 30.300 -0.030 0.000 1.208 470 R HN 0.806 nan 8.270 nan 0.000 0.477 471 S N -0.666 114.990 115.700 -0.073 0.000 2.593 471 S HA -0.001 4.469 4.470 -0.000 0.000 0.269 471 S C 0.873 175.423 174.600 -0.084 0.000 1.334 471 S CA -0.292 57.862 58.200 -0.075 0.000 1.015 471 S CB 1.110 64.274 63.200 -0.059 0.000 0.912 471 S HN 0.849 nan 8.310 nan 0.000 0.541 472 H N 2.266 121.244 119.070 -0.153 0.000 2.261 472 H HA 0.088 4.643 4.556 -0.000 0.000 0.301 472 H C 2.145 177.326 175.328 -0.244 0.000 1.067 472 H CA 2.263 58.189 56.048 -0.204 0.000 1.297 472 H CB -0.863 28.758 29.762 -0.234 0.000 1.377 472 H HN 0.766 nan 8.280 nan 0.000 0.492 473 A N 0.686 123.364 122.820 -0.236 0.000 1.858 473 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 473 A C 2.444 179.958 177.584 -0.117 0.000 1.190 473 A CA 1.894 53.825 52.037 -0.177 0.000 0.617 473 A CB -1.293 17.763 19.000 0.093 0.000 0.827 473 A HN 0.635 nan 8.150 nan 0.000 0.443 474 A N -2.040 120.743 122.820 -0.061 0.000 2.218 474 A HA 0.285 4.605 4.320 -0.000 0.000 0.209 474 A C 0.845 178.398 177.584 -0.052 0.000 1.168 474 A CA 1.196 53.217 52.037 -0.028 0.000 0.804 474 A CB -0.268 18.735 19.000 0.005 0.000 0.834 474 A HN 0.532 nan 8.150 nan 0.000 0.482 475 D N -0.254 120.087 120.400 -0.097 0.000 2.811 475 D HA -0.130 4.510 4.640 -0.000 0.000 0.231 475 D C -0.277 176.001 176.300 -0.036 0.000 1.157 475 D CA 0.960 54.910 54.000 -0.084 0.000 0.716 475 D CB -1.749 38.998 40.800 -0.089 0.000 1.077 475 D HN 0.364 nan 8.370 nan 0.000 0.428 476 S N 0.021 115.704 115.700 -0.029 0.000 2.562 476 S HA 0.079 4.549 4.470 -0.000 0.000 0.281 476 S C 0.212 174.809 174.600 -0.004 0.000 1.333 476 S CA -0.447 57.748 58.200 -0.009 0.000 1.052 476 S CB 0.901 64.099 63.200 -0.004 0.000 0.884 476 S HN 0.450 nan 8.310 nan 0.000 0.506 477 H N 2.026 121.052 119.070 -0.073 0.000 2.886 477 H HA 0.208 4.764 4.556 -0.000 0.000 0.329 477 H C 0.470 175.744 175.328 -0.089 0.000 1.044 477 H CA 0.296 56.284 56.048 -0.100 0.000 1.456 477 H CB 0.165 29.858 29.762 -0.115 0.000 1.464 477 H HN 0.556 nan 8.280 nan 0.000 0.573 478 L N 3.556 124.367 121.223 -0.686 0.000 2.515 478 L HA 0.436 4.775 4.340 -0.000 0.000 0.202 478 L C 1.365 177.870 176.870 -0.610 0.000 1.056 478 L CA 0.542 55.130 54.840 -0.420 0.000 0.847 478 L CB 0.134 42.105 42.059 -0.147 0.000 1.131 478 L HN 0.845 nan 8.230 nan 0.000 0.484 479 G N -1.831 106.424 108.800 -0.908 0.000 2.566 479 G HA2 0.214 4.174 3.960 -0.000 0.000 0.138 479 G HA3 0.214 4.174 3.960 -0.000 0.000 0.138 479 G C -1.727 172.721 174.900 -0.754 0.000 1.133 479 G CA -0.635 44.074 45.100 -0.652 0.000 1.037 479 G HN 0.142 nan 8.290 nan 0.000 0.491 480 H N -2.051 116.827 119.070 -0.320 0.000 2.928 480 H HA 0.717 5.273 4.556 -0.000 0.000 0.371 480 H C -1.010 173.961 175.328 -0.595 0.000 1.186 480 H CA -0.374 55.387 56.048 -0.479 0.000 1.134 480 H CB 2.464 31.868 29.762 -0.597 0.000 1.824 480 H HN 0.581 nan 8.280 nan 0.000 0.554 481 V N 2.969 122.465 119.914 -0.697 0.000 2.495 481 V HA 0.578 4.698 4.120 -0.000 0.000 0.298 481 V C -1.497 174.091 176.094 -0.843 0.000 1.031 481 V CA -0.415 61.421 62.300 -0.773 0.000 0.871 481 V CB 0.437 31.633 31.823 -1.045 0.000 0.988 481 V HN 0.595 nan 8.190 nan 0.000 0.432 482 F N 6.591 126.410 119.950 -0.219 0.000 2.561 482 F HA 0.642 5.169 4.527 -0.000 0.000 0.321 482 F C -1.859 173.886 175.800 -0.092 0.000 1.065 482 F CA -2.175 55.749 58.000 -0.128 0.000 0.934 482 F CB 2.304 41.252 39.000 -0.086 0.000 1.215 482 F HN 0.346 nan 8.300 nan 0.000 0.471 483 P HA 0.120 nan 4.420 nan 0.000 0.228 483 P C -0.592 176.755 177.300 0.078 0.000 1.764 483 P CA 0.131 63.272 63.100 0.067 0.000 0.929 483 P CB -0.332 31.391 31.700 0.038 0.000 1.675 484 D N -1.806 118.658 120.400 0.107 0.000 2.650 484 D HA 0.203 4.843 4.640 -0.000 0.000 0.265 484 D C 0.745 177.100 176.300 0.092 0.000 1.339 484 D CA -0.667 53.378 54.000 0.075 0.000 0.816 484 D CB -0.207 40.620 40.800 0.045 0.000 1.091 484 D HN -0.013 nan 8.370 nan 0.000 0.483 485 G N 0.873 109.735 108.800 0.103 0.000 2.580 485 G HA2 0.472 4.432 3.960 -0.000 0.000 0.278 485 G HA3 0.472 4.432 3.960 -0.000 0.000 0.278 485 G C -2.397 172.486 174.900 -0.028 0.000 1.212 485 G CA -1.458 43.699 45.100 0.094 0.000 0.939 485 G HN -0.004 nan 8.290 nan 0.000 0.513 486 P HA 0.108 nan 4.420 nan 0.000 0.266 486 P C 0.503 177.748 177.300 -0.091 0.000 1.215 486 P CA -0.043 62.954 63.100 -0.171 0.000 0.763 486 P CB 1.036 32.544 31.700 -0.320 0.000 0.806 487 R N 2.628 123.099 120.500 -0.049 0.000 2.127 487 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 487 R C 1.640 177.925 176.300 -0.024 0.000 1.134 487 R CA 1.745 57.831 56.100 -0.024 0.000 0.975 487 R CB -0.428 29.864 30.300 -0.012 0.000 0.865 487 R HN 0.579 nan 8.270 nan 0.000 0.447 488 D N 0.756 121.134 120.400 -0.037 0.000 2.310 488 D HA -0.160 4.479 4.640 -0.000 0.000 0.212 488 D C 0.774 177.059 176.300 -0.024 0.000 0.965 488 D CA 0.995 54.978 54.000 -0.028 0.000 0.879 488 D CB 0.008 40.788 40.800 -0.032 0.000 0.921 488 D HN 0.168 nan 8.370 nan 0.000 0.510 489 K N -0.590 119.788 120.400 -0.037 0.000 2.414 489 K HA 0.337 4.657 4.320 -0.000 0.000 0.204 489 K C 1.114 177.724 176.600 0.016 0.000 1.026 489 K CA 0.424 56.700 56.287 -0.017 0.000 1.108 489 K CB 1.758 34.228 32.500 -0.050 0.000 0.855 489 K HN 0.310 nan 8.250 nan 0.000 0.517 490 G N 0.296 109.106 108.800 0.016 0.000 2.296 490 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.188 490 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.188 490 G C 0.710 175.635 174.900 0.043 0.000 1.000 490 G CA 0.024 45.148 45.100 0.040 0.000 0.672 490 G HN 0.407 nan 8.290 nan 0.000 0.483 491 G N -0.701 108.117 108.800 0.029 0.000 2.176 491 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 491 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 491 G C 0.299 175.235 174.900 0.060 0.000 0.979 491 G CA 0.643 45.762 45.100 0.032 0.000 0.641 491 G HN 1.340 nan 8.290 nan 0.000 0.530 492 L N 0.041 121.323 121.223 0.099 0.000 2.317 492 L HA 0.684 5.023 4.340 -0.000 0.000 0.281 492 L C 0.665 177.667 176.870 0.219 0.000 1.024 492 L CA -1.009 53.903 54.840 0.120 0.000 0.810 492 L CB 1.831 43.974 42.059 0.140 0.000 1.240 492 L HN 0.178 nan 8.230 nan 0.000 0.427 493 R N 2.148 122.761 120.500 0.188 0.000 2.288 493 R HA 0.329 4.669 4.340 -0.000 0.000 0.326 493 R C -1.548 174.828 176.300 0.128 0.000 0.959 493 R CA -0.573 55.709 56.100 0.303 0.000 0.834 493 R CB 0.669 31.154 30.300 0.308 0.000 1.157 493 R HN 0.414 nan 8.270 nan 0.000 0.470 494 Y N 2.297 122.709 120.300 0.185 0.000 2.504 494 Y HA 0.119 4.669 4.550 -0.000 0.000 0.351 494 Y C 0.545 176.456 175.900 0.018 0.000 0.988 494 Y CA 0.260 58.418 58.100 0.097 0.000 1.239 494 Y CB 1.524 40.073 38.460 0.149 0.000 1.128 494 Y HN 0.426 nan 8.280 nan 0.000 0.525 495 S N 5.600 121.356 115.700 0.092 0.000 2.423 495 S HA 0.577 5.047 4.470 -0.000 0.000 0.317 495 S C -0.801 173.750 174.600 -0.082 0.000 1.065 495 S CA -0.620 57.599 58.200 0.031 0.000 1.111 495 S CB -0.422 62.866 63.200 0.146 0.000 0.968 495 S HN 0.424 nan 8.310 nan 0.000 0.474 496 I N 4.725 125.238 120.570 -0.095 0.000 2.465 496 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 496 I C 0.152 176.218 176.117 -0.086 0.000 1.014 496 I CA -0.930 60.293 61.300 -0.128 0.000 1.093 496 I CB 1.645 39.551 38.000 -0.157 0.000 1.267 496 I HN 0.579 nan 8.210 nan 0.000 0.431 497 N N 4.018 122.654 118.700 -0.108 0.000 2.483 497 N HA 0.044 4.784 4.740 -0.000 0.000 0.264 497 N C 1.257 176.731 175.510 -0.060 0.000 1.197 497 N CA 0.236 53.279 53.050 -0.012 0.000 0.927 497 N CB 1.661 40.144 38.487 -0.008 0.000 1.065 497 N HN 0.896 nan 8.380 nan 0.000 0.461 498 G N 1.878 110.585 108.800 -0.154 0.000 2.432 498 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 498 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 498 G C 1.400 175.886 174.900 -0.689 0.000 1.135 498 G CA 0.916 45.704 45.100 -0.521 0.000 0.767 498 G HN 0.653 nan 8.290 nan 0.000 0.550 499 A N 1.098 123.673 122.820 -0.408 0.000 2.070 499 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 499 A C 2.553 180.149 177.584 0.020 0.000 1.159 499 A CA 2.101 54.093 52.037 -0.075 0.000 0.656 499 A CB -0.458 18.593 19.000 0.085 0.000 0.800 499 A HN 0.742 nan 8.150 nan 0.000 0.453 500 S N -1.191 114.515 115.700 0.010 0.000 2.603 500 S HA 0.381 4.851 4.470 -0.000 0.000 0.220 500 S C 0.336 175.001 174.600 0.108 0.000 0.967 500 S CA -0.237 57.992 58.200 0.049 0.000 0.920 500 S CB -0.491 62.711 63.200 0.004 0.000 0.773 500 S HN 0.341 nan 8.310 nan 0.000 0.529 501 L N 0.833 122.164 121.223 0.179 0.000 2.341 501 L HA 0.604 4.944 4.340 -0.000 0.000 0.267 501 L C -0.299 176.829 176.870 0.429 0.000 1.009 501 L CA -0.832 54.197 54.840 0.314 0.000 0.819 501 L CB 2.027 44.339 42.059 0.422 0.000 1.323 501 L HN -0.025 nan 8.230 nan 0.000 0.425 502 K N 1.766 122.363 120.400 0.330 0.000 2.413 502 K HA 0.373 4.693 4.320 -0.000 0.000 0.257 502 K C -1.461 175.225 176.600 0.143 0.000 0.946 502 K CA -0.624 55.853 56.287 0.317 0.000 0.823 502 K CB 1.548 34.153 32.500 0.174 0.000 1.109 502 K HN 0.373 nan 8.250 nan 0.000 0.427 503 F N 6.285 126.169 119.950 -0.110 0.000 2.438 503 F HA 0.299 4.826 4.527 -0.000 0.000 0.356 503 F C -0.339 175.269 175.800 -0.320 0.000 1.099 503 F CA -0.866 56.789 58.000 -0.575 0.000 1.185 503 F CB 0.458 38.986 39.000 -0.786 0.000 1.115 503 F HN 0.295 nan 8.300 nan 0.000 0.526 504 I N 8.680 128.647 120.570 -1.005 0.000 2.330 504 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 504 I C -2.305 173.077 176.117 -1.225 0.000 1.025 504 I CA -2.688 58.102 61.300 -0.850 0.000 1.197 504 I CB 0.650 38.291 38.000 -0.598 0.000 1.358 504 I HN 0.379 nan 8.210 nan 0.000 0.467 505 P HA -0.010 nan 4.420 nan 0.000 0.266 505 P C 1.505 178.592 177.300 -0.355 0.000 1.186 505 P CA 0.052 62.782 63.100 -0.618 0.000 0.767 505 P CB 1.010 32.589 31.700 -0.201 0.000 0.820 506 L N 2.471 123.580 121.223 -0.189 0.000 2.064 506 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 506 L C 2.172 179.000 176.870 -0.070 0.000 1.077 506 L CA 2.013 56.796 54.840 -0.093 0.000 0.766 506 L CB -0.417 41.633 42.059 -0.015 0.000 0.890 506 L HN 0.548 nan 8.230 nan 0.000 0.435 507 E N -0.612 119.555 120.200 -0.054 0.000 2.152 507 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 507 E C 1.655 178.235 176.600 -0.034 0.000 0.983 507 E CA 1.017 57.400 56.400 -0.028 0.000 0.818 507 E CB -0.390 29.305 29.700 -0.009 0.000 0.758 507 E HN 0.673 nan 8.360 nan 0.000 0.467 508 Q N -0.150 119.612 119.800 -0.062 0.000 2.403 508 Q HA 0.234 4.574 4.340 -0.000 0.000 0.203 508 Q C 1.994 177.982 176.000 -0.020 0.000 0.932 508 Q CA 0.056 55.833 55.803 -0.044 0.000 0.945 508 Q CB -0.022 28.679 28.738 -0.061 0.000 1.045 508 Q HN 0.255 nan 8.270 nan 0.000 0.511 509 M N 0.443 120.024 119.600 -0.032 0.000 2.358 509 M HA -0.163 4.316 4.480 -0.000 0.000 0.264 509 M C 0.892 177.242 176.300 0.083 0.000 1.064 509 M CA 1.066 56.389 55.300 0.038 0.000 1.093 509 M CB 0.090 32.684 32.600 -0.011 0.000 1.401 509 M HN 0.166 nan 8.290 nan 0.000 0.440 510 D N 0.473 120.891 120.400 0.029 0.000 2.106 510 D HA 0.006 4.646 4.640 -0.000 0.000 0.203 510 D C 1.930 178.231 176.300 0.003 0.000 0.977 510 D CA 1.390 55.398 54.000 0.013 0.000 0.844 510 D CB -0.141 40.660 40.800 0.003 0.000 1.002 510 D HN 0.270 nan 8.370 nan 0.000 0.461 511 A N 0.466 123.289 122.820 0.005 0.000 2.245 511 A HA 0.002 4.321 4.320 -0.000 0.000 0.217 511 A C 1.821 179.407 177.584 0.002 0.000 1.171 511 A CA 1.959 53.997 52.037 0.001 0.000 0.688 511 A CB -0.215 18.788 19.000 0.003 0.000 0.781 511 A HN 0.249 nan 8.150 nan 0.000 0.479 512 A N -3.236 119.596 122.820 0.020 0.000 2.508 512 A HA 0.493 4.813 4.320 -0.000 0.000 0.250 512 A C 1.472 178.974 177.584 -0.136 0.000 1.208 512 A CA 0.923 52.979 52.037 0.033 0.000 0.960 512 A CB 0.012 19.118 19.000 0.176 0.000 1.099 512 A HN 1.798 nan 8.150 nan 0.000 0.542 513 G N -1.604 107.102 108.800 -0.158 0.000 2.163 513 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.213 513 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.213 513 G C 0.146 174.798 174.900 -0.414 0.000 0.991 513 G CA 0.333 45.243 45.100 -0.316 0.000 0.653 513 G HN 0.503 nan 8.290 nan 0.000 0.518 514 Y N 0.878 121.149 120.300 -0.048 0.000 2.658 514 Y HA 0.412 4.962 4.550 -0.000 0.000 0.276 514 Y C 2.375 178.246 175.900 -0.048 0.000 1.167 514 Y CA 0.115 58.184 58.100 -0.052 0.000 1.230 514 Y CB 0.219 38.636 38.460 -0.071 0.000 1.144 514 Y HN 0.201 nan 8.280 nan 0.000 0.529 515 G N 1.166 109.998 108.800 0.054 0.000 2.606 515 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.221 515 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.221 515 G C 1.814 176.729 174.900 0.025 0.000 1.152 515 G CA 1.243 46.359 45.100 0.027 0.000 0.765 515 G HN 0.493 nan 8.290 nan 0.000 0.595 516 A N -0.585 122.247 122.820 0.020 0.000 2.239 516 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 516 A C 2.001 179.597 177.584 0.020 0.000 1.171 516 A CA 0.763 52.807 52.037 0.013 0.000 0.768 516 A CB -0.128 18.873 19.000 0.001 0.000 0.790 516 A HN 0.403 nan 8.150 nan 0.000 0.478 517 L N -2.432 118.813 121.223 0.037 0.000 2.858 517 L HA 0.185 4.525 4.340 -0.000 0.000 0.251 517 L C 1.726 178.605 176.870 0.015 0.000 1.149 517 L CA -0.030 54.826 54.840 0.026 0.000 0.955 517 L CB 0.098 42.179 42.059 0.037 0.000 1.289 517 L HN 0.128 nan 8.230 nan 0.000 0.542 518 K N 0.648 121.058 120.400 0.017 0.000 2.304 518 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 518 K C 1.980 178.587 176.600 0.013 0.000 1.044 518 K CA 1.819 58.111 56.287 0.009 0.000 0.932 518 K CB -0.059 32.447 32.500 0.010 0.000 0.735 518 K HN 0.373 nan 8.250 nan 0.000 0.468 519 S N -0.625 115.083 115.700 0.014 0.000 2.556 519 S HA 0.116 4.586 4.470 -0.000 0.000 0.216 519 S C 1.120 175.732 174.600 0.020 0.000 0.970 519 S CA -0.138 58.072 58.200 0.017 0.000 0.912 519 S CB 0.332 63.539 63.200 0.013 0.000 0.790 519 S HN 0.084 nan 8.310 nan 0.000 0.504 520 K N 1.137 121.548 120.400 0.020 0.000 2.393 520 K HA 0.283 4.603 4.320 -0.000 0.000 0.193 520 K C -0.099 176.530 176.600 0.048 0.000 1.026 520 K CA 0.118 56.421 56.287 0.026 0.000 1.064 520 K CB 0.478 32.986 32.500 0.012 0.000 0.833 520 K HN 0.300 nan 8.250 nan 0.000 0.521 521 V N 2.467 122.409 119.914 0.046 0.000 2.432 521 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 521 V C 0.333 176.471 176.094 0.075 0.000 1.043 521 V CA -0.196 62.144 62.300 0.066 0.000 0.925 521 V CB 1.225 33.073 31.823 0.041 0.000 0.985 521 V HN 0.081 nan 8.190 nan 0.000 0.466 522 K N 0.000 120.462 120.400 0.103 0.000 2.780 522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 522 K CA 0.000 56.347 56.287 0.100 0.000 0.838 522 K CB 0.000 32.559 32.500 0.098 0.000 1.064 522 K HN 0.000 nan 8.250 nan 0.000 0.543