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 1nob_1_B DATA FIRST_RESID 403 DATA SEQUENCE TPYDPLTLWT TPDPPPNCSL IQELDAKLTL CLTKNGSIVN GIVSLVGVKG DATA SEQUENCE NLLNIQSTTT TVGVHLVFDE QGRLITSTPT ALVPQASWGY RQGQSVSTNT DATA SEQUENCE VTNGLGFMPN VSAYPRPNAS EAKSQMVSLT YLQGDTSKPI TMKVAFNGIT DATA SEQUENCE SLNGYSLTFM WSGLSNYINQ PFSTPSCSFS YITQE 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 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.699 174.700 -0.001 0.000 1.109 403 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 403 T CB 0.000 68.869 68.868 0.002 0.000 0.612 404 P HA 0.301 nan 4.420 nan 0.000 0.271 404 P C -0.857 176.397 177.300 -0.076 0.000 1.238 404 P CA -0.285 62.766 63.100 -0.082 0.000 0.794 404 P CB 0.154 31.745 31.700 -0.182 0.000 0.959 405 Y N -1.458 118.785 120.300 -0.096 0.000 2.392 405 Y HA 0.501 5.054 4.550 0.005 0.000 0.323 405 Y C -0.020 175.767 175.900 -0.188 0.000 1.291 405 Y CA -1.333 56.692 58.100 -0.125 0.000 1.345 405 Y CB 0.391 38.773 38.460 -0.131 0.000 1.320 405 Y HN 0.136 nan 8.280 nan 0.000 0.518 406 D N 2.921 123.298 120.400 -0.037 0.000 2.427 406 D HA 0.262 4.905 4.640 0.005 0.000 0.226 406 D C -1.905 174.387 176.300 -0.014 0.000 1.076 406 D CA -2.851 51.069 54.000 -0.134 0.000 0.849 406 D CB 1.398 42.120 40.800 -0.130 0.000 1.052 406 D HN 0.446 nan 8.370 nan 0.000 0.515 407 P HA -0.076 nan 4.420 nan 0.000 0.228 407 P C 1.085 178.570 177.300 0.309 0.000 1.151 407 P CA 0.513 63.623 63.100 0.017 0.000 0.770 407 P CB 0.481 32.142 31.700 -0.065 0.000 0.786 408 L N -1.328 120.014 121.223 0.199 0.000 2.640 408 L HA 0.195 4.538 4.340 0.005 0.000 0.230 408 L C 0.319 177.395 176.870 0.344 0.000 1.123 408 L CA 0.379 55.369 54.840 0.250 0.000 0.900 408 L CB -0.013 42.075 42.059 0.049 0.000 1.146 408 L HN -0.157 nan 8.230 nan 0.000 0.484 409 T N 1.585 116.274 114.554 0.225 0.000 2.890 409 T HA 0.537 4.890 4.350 0.005 0.000 0.295 409 T C -0.417 174.176 174.700 -0.178 0.000 0.993 409 T CA -0.272 61.833 62.100 0.008 0.000 0.979 409 T CB 1.948 70.701 68.868 -0.192 0.000 0.967 409 T HN -0.082 nan 8.240 nan 0.000 0.441 410 L N 4.328 125.346 121.223 -0.341 0.000 2.334 410 L HA 0.863 5.206 4.340 0.005 0.000 0.276 410 L C -0.635 176.009 176.870 -0.376 0.000 1.014 410 L CA -0.901 53.570 54.840 -0.615 0.000 0.815 410 L CB 1.487 42.957 42.059 -0.981 0.000 1.268 410 L HN 0.712 nan 8.230 nan 0.000 0.428 411 W N 1.087 122.002 121.300 -0.642 0.000 2.826 411 W HA 0.409 5.072 4.660 0.005 0.000 0.410 411 W C -0.242 176.240 176.519 -0.062 0.000 1.128 411 W CA -0.735 56.479 57.345 -0.218 0.000 1.176 411 W CB 0.554 30.007 29.460 -0.011 0.000 1.475 411 W HN 0.417 nan 8.180 nan 0.000 0.588 412 T N -1.258 113.477 114.554 0.301 0.000 3.129 412 T HA 0.421 4.773 4.350 0.005 0.000 0.267 412 T C 0.462 174.980 174.700 -0.303 0.000 1.018 412 T CA 0.678 62.872 62.100 0.157 0.000 0.903 412 T CB -1.070 67.949 68.868 0.252 0.000 1.067 412 T HN 1.769 nan 8.240 nan 0.000 0.549 413 T N -0.856 113.053 114.554 -1.074 0.000 0.541 413 T HA -0.077 4.276 4.350 0.005 0.000 0.774 413 T C -2.044 172.022 174.700 -1.057 0.000 0.992 413 T CA -0.174 61.086 62.100 -1.400 0.000 4.077 413 T CB -1.655 66.877 68.868 -0.560 0.000 2.303 413 T HN 0.133 nan 8.240 nan 0.000 0.398 414 P HA 0.019 nan 4.420 nan 0.000 0.218 414 P C 0.387 177.548 177.300 -0.231 0.000 1.146 414 P CA 2.044 64.864 63.100 -0.466 0.000 0.813 414 P CB -0.080 31.456 31.700 -0.274 0.000 0.778 415 D N -0.764 119.503 120.400 -0.221 0.000 2.714 415 D HA 0.297 4.940 4.640 0.005 0.000 0.264 415 D C -2.708 173.523 176.300 -0.115 0.000 1.231 415 D CA -1.970 51.954 54.000 -0.128 0.000 0.802 415 D CB 0.210 40.956 40.800 -0.090 0.000 1.319 415 D HN -0.045 nan 8.370 nan 0.000 0.528 416 P HA 0.252 nan 4.420 nan 0.000 0.269 416 P C -2.561 174.708 177.300 -0.052 0.000 1.215 416 P CA -0.918 62.134 63.100 -0.079 0.000 0.780 416 P CB 0.512 32.177 31.700 -0.058 0.000 0.898 417 P HA 0.287 nan 4.420 nan 0.000 0.279 417 P C -2.498 174.789 177.300 -0.022 0.000 1.282 417 P CA -1.716 61.367 63.100 -0.028 0.000 0.788 417 P CB -0.856 30.831 31.700 -0.021 0.000 1.139 418 P HA -0.027 nan 4.420 nan 0.000 0.263 418 P C 0.001 177.296 177.300 -0.009 0.000 1.175 418 P CA 0.810 63.903 63.100 -0.013 0.000 0.761 418 P CB -0.011 31.683 31.700 -0.010 0.000 0.794 419 N N 0.523 119.219 118.700 -0.006 0.000 2.082 419 N HA 0.082 4.825 4.740 0.005 0.000 0.228 419 N C -1.061 174.446 175.510 -0.006 0.000 1.341 419 N CA 0.118 53.166 53.050 -0.003 0.000 0.873 419 N CB -0.112 38.377 38.487 0.004 0.000 1.137 419 N HN 0.165 nan 8.380 nan 0.000 0.505 420 C N 0.340 119.637 119.300 -0.004 0.000 2.498 420 C HA 0.707 5.170 4.460 0.005 0.000 0.316 420 C C -0.266 174.722 174.990 -0.003 0.000 1.209 420 C CA -0.741 58.275 59.018 -0.005 0.000 1.518 420 C CB 1.263 29.004 27.740 0.003 0.000 2.147 420 C HN 0.293 nan 8.230 nan 0.000 0.483 421 S N 2.577 118.274 115.700 -0.006 0.000 2.512 421 S HA 0.318 4.791 4.470 0.005 0.000 0.291 421 S C 0.889 175.487 174.600 -0.004 0.000 1.151 421 S CA -0.439 57.757 58.200 -0.006 0.000 1.120 421 S CB 0.119 63.314 63.200 -0.008 0.000 1.029 421 S HN 0.604 nan 8.310 nan 0.000 0.485 422 L N 1.713 122.932 121.223 -0.005 0.000 2.130 422 L HA 0.218 4.561 4.340 0.005 0.000 0.200 422 L C 1.469 178.330 176.870 -0.014 0.000 1.075 422 L CA 1.110 55.945 54.840 -0.009 0.000 0.768 422 L CB -0.216 41.833 42.059 -0.017 0.000 0.933 422 L HN 0.557 nan 8.230 nan 0.000 0.451 423 I N -1.786 118.773 120.570 -0.018 0.000 3.673 423 I HA 0.037 4.210 4.170 0.005 0.000 0.281 423 I C 0.562 176.671 176.117 -0.013 0.000 1.182 423 I CA 0.083 61.371 61.300 -0.019 0.000 1.391 423 I CB 0.588 38.571 38.000 -0.027 0.000 1.383 423 I HN 0.226 nan 8.210 nan 0.000 0.456 424 Q N 1.245 121.038 119.800 -0.011 0.000 2.496 424 Q HA 0.383 4.726 4.340 0.005 0.000 0.286 424 Q C -0.559 175.436 176.000 -0.007 0.000 1.103 424 Q CA -0.795 55.002 55.803 -0.009 0.000 0.813 424 Q CB 1.590 30.324 28.738 -0.008 0.000 1.444 424 Q HN 0.069 nan 8.270 nan 0.000 0.443 425 E N 1.936 122.132 120.200 -0.007 0.000 2.606 425 E HA -0.023 4.330 4.350 0.005 0.000 0.248 425 E C -0.507 176.090 176.600 -0.005 0.000 1.005 425 E CA 0.058 56.455 56.400 -0.006 0.000 0.946 425 E CB -0.117 29.579 29.700 -0.006 0.000 0.928 425 E HN 0.628 nan 8.360 nan 0.000 0.494 426 L N 4.384 125.604 121.223 -0.005 0.000 3.677 426 L HA -0.258 4.085 4.340 0.005 0.000 0.464 426 L C 0.329 177.196 176.870 -0.004 0.000 1.278 426 L CA 0.678 55.516 54.840 -0.005 0.000 0.806 426 L CB -1.208 40.848 42.059 -0.005 0.000 1.610 426 L HN 0.737 nan 8.230 nan 0.000 0.867 427 D N -0.756 119.642 120.400 -0.002 0.000 2.349 427 D HA 0.371 5.014 4.640 0.005 0.000 0.214 427 D C 0.678 176.982 176.300 0.006 0.000 1.063 427 D CA 0.794 54.794 54.000 -0.000 0.000 0.847 427 D CB 0.580 41.379 40.800 -0.003 0.000 0.933 427 D HN 0.456 nan 8.370 nan 0.000 0.513 428 A N 0.027 122.850 122.820 0.006 0.000 2.539 428 A HA 0.576 4.899 4.320 0.005 0.000 0.296 428 A C -1.145 176.439 177.584 0.000 0.000 1.073 428 A CA -0.951 51.093 52.037 0.012 0.000 0.700 428 A CB 1.912 20.928 19.000 0.027 0.000 1.296 428 A HN -0.002 nan 8.150 nan 0.000 0.405 429 K N 1.776 122.170 120.400 -0.010 0.000 2.404 429 K HA 0.494 4.817 4.320 0.005 0.000 0.257 429 K C -1.537 175.048 176.600 -0.025 0.000 1.026 429 K CA -0.537 55.738 56.287 -0.020 0.000 0.951 429 K CB 0.745 33.226 32.500 -0.032 0.000 1.203 429 K HN 0.596 nan 8.250 nan 0.000 0.446 430 L N 4.036 125.253 121.223 -0.010 0.000 2.260 430 L HA 0.341 4.684 4.340 0.005 0.000 0.289 430 L C -0.922 175.954 176.870 0.010 0.000 1.057 430 L CA 0.462 55.300 54.840 -0.003 0.000 0.811 430 L CB 1.405 43.469 42.059 0.008 0.000 1.184 430 L HN 0.481 nan 8.230 nan 0.000 0.429 431 T N 6.721 121.281 114.554 0.010 0.000 2.756 431 T HA 0.591 4.944 4.350 0.005 0.000 0.290 431 T C -0.995 173.774 174.700 0.115 0.000 0.985 431 T CA -0.169 61.957 62.100 0.044 0.000 0.955 431 T CB 0.784 69.661 68.868 0.015 0.000 0.930 431 T HN 0.478 nan 8.240 nan 0.000 0.451 432 L N 3.967 125.327 121.223 0.229 0.000 2.439 432 L HA 0.710 5.053 4.340 0.005 0.000 0.270 432 L C -1.245 175.944 176.870 0.531 0.000 0.972 432 L CA -0.547 54.513 54.840 0.366 0.000 0.836 432 L CB 1.550 43.834 42.059 0.375 0.000 1.255 432 L HN 0.790 nan 8.230 nan 0.000 0.404 433 C N 6.584 126.161 119.300 0.462 0.000 2.364 433 C HA 0.702 5.165 4.460 0.005 0.000 0.324 433 C C -0.896 174.291 174.990 0.327 0.000 1.234 433 C CA -0.746 58.529 59.018 0.428 0.000 1.417 433 C CB 0.086 28.054 27.740 0.381 0.000 2.101 433 C HN 0.793 nan 8.230 nan 0.000 0.466 434 L N 6.650 128.055 121.223 0.303 0.000 2.319 434 L HA 0.545 4.887 4.340 0.005 0.000 0.281 434 L C 0.397 177.391 176.870 0.208 0.000 1.005 434 L CA -0.010 54.986 54.840 0.259 0.000 0.828 434 L CB 1.978 44.296 42.059 0.430 0.000 1.227 434 L HN 0.795 nan 8.230 nan 0.000 0.415 435 T N -0.503 114.130 114.554 0.131 0.000 2.855 435 T HA 0.402 4.755 4.350 0.005 0.000 0.281 435 T C -0.513 174.225 174.700 0.063 0.000 1.007 435 T CA -0.937 61.239 62.100 0.128 0.000 1.009 435 T CB 2.425 71.305 68.868 0.019 0.000 0.983 435 T HN 0.448 nan 8.240 nan 0.000 0.455 436 K N 2.043 122.462 120.400 0.032 0.000 2.263 436 K HA 0.321 4.644 4.320 0.005 0.000 0.272 436 K C -0.573 175.940 176.600 -0.145 0.000 1.033 436 K CA -0.590 55.585 56.287 -0.187 0.000 0.884 436 K CB 0.396 32.593 32.500 -0.504 0.000 1.107 436 K HN 0.696 nan 8.250 nan 0.000 0.460 437 N N 3.968 122.581 118.700 -0.145 0.000 3.012 437 N HA 0.236 4.979 4.740 0.005 0.000 0.270 437 N C 0.016 175.458 175.510 -0.113 0.000 1.469 437 N CA 0.622 53.605 53.050 -0.112 0.000 0.928 437 N CB 0.718 39.147 38.487 -0.096 0.000 1.219 437 N HN 0.912 nan 8.380 nan 0.000 0.492 438 G N 0.801 109.530 108.800 -0.119 0.000 2.528 438 G HA2 -0.308 3.655 3.960 0.005 0.000 0.262 438 G HA3 -0.308 3.655 3.960 0.005 0.000 0.262 438 G C 0.662 175.492 174.900 -0.118 0.000 1.200 438 G CA 0.098 45.135 45.100 -0.105 0.000 0.951 438 G HN 0.396 nan 8.290 nan 0.000 0.566 439 S N 0.413 116.057 115.700 -0.093 0.000 2.653 439 S HA 0.236 4.709 4.470 0.005 0.000 0.233 439 S C 0.889 175.434 174.600 -0.091 0.000 0.970 439 S CA 1.223 59.371 58.200 -0.087 0.000 0.947 439 S CB -0.483 62.677 63.200 -0.066 0.000 0.771 439 S HN 0.478 nan 8.310 nan 0.000 0.538 440 I N 0.434 120.932 120.570 -0.120 0.000 2.582 440 I HA 0.358 4.531 4.170 0.005 0.000 0.292 440 I C -0.806 175.174 176.117 -0.228 0.000 1.066 440 I CA -0.765 60.443 61.300 -0.152 0.000 1.053 440 I CB 2.206 40.136 38.000 -0.117 0.000 1.241 440 I HN -0.263 nan 8.210 nan 0.000 0.421 441 V N 5.650 125.333 119.914 -0.384 0.000 2.370 441 V HA 0.333 4.456 4.120 0.005 0.000 0.283 441 V C -0.180 175.629 176.094 -0.475 0.000 1.023 441 V CA -0.630 61.409 62.300 -0.434 0.000 0.857 441 V CB 1.602 33.084 31.823 -0.567 0.000 0.985 441 V HN 0.633 nan 8.190 nan 0.000 0.443 442 N N 4.077 122.600 118.700 -0.296 0.000 2.422 442 N HA 0.546 5.289 4.740 0.005 0.000 0.266 442 N C 0.018 175.342 175.510 -0.310 0.000 1.007 442 N CA -0.001 52.883 53.050 -0.276 0.000 0.941 442 N CB 2.238 40.636 38.487 -0.149 0.000 1.115 442 N HN 0.817 nan 8.380 nan 0.000 0.492 443 G N 1.224 109.683 108.800 -0.568 0.000 2.563 443 G HA2 0.746 4.709 3.960 0.005 0.000 0.302 443 G HA3 0.746 4.709 3.960 0.005 0.000 0.302 443 G C -0.760 173.964 174.900 -0.295 0.000 1.301 443 G CA -0.479 44.289 45.100 -0.553 0.000 0.965 443 G HN 0.438 nan 8.290 nan 0.000 0.480 444 I N 0.702 121.363 120.570 0.151 0.000 2.533 444 I HA 0.563 4.736 4.170 0.005 0.000 0.290 444 I C -0.722 175.625 176.117 0.384 0.000 1.056 444 I CA -1.161 60.323 61.300 0.306 0.000 1.057 444 I CB 2.206 40.319 38.000 0.189 0.000 1.240 444 I HN 0.352 nan 8.210 nan 0.000 0.423 445 V N 4.989 125.106 119.914 0.338 0.000 2.962 445 V HA 0.841 4.964 4.120 0.005 0.000 0.313 445 V C -0.880 175.267 176.094 0.088 0.000 1.099 445 V CA -0.111 62.272 62.300 0.138 0.000 0.971 445 V CB 2.534 34.247 31.823 -0.183 0.000 1.028 445 V HN 0.908 nan 8.190 nan 0.000 0.430 446 S N 5.318 121.024 115.700 0.010 0.000 2.541 446 S HA 0.829 5.302 4.470 0.005 0.000 0.271 446 S C -1.633 172.878 174.600 -0.149 0.000 1.133 446 S CA -0.712 57.439 58.200 -0.081 0.000 0.876 446 S CB 1.779 64.942 63.200 -0.062 0.000 1.105 446 S HN 1.255 nan 8.310 nan 0.000 0.470 447 L N 2.276 123.310 121.223 -0.314 0.000 2.482 447 L HA 0.790 5.133 4.340 0.005 0.000 0.269 447 L C -1.347 175.361 176.870 -0.270 0.000 0.967 447 L CA -0.584 54.101 54.840 -0.258 0.000 0.851 447 L CB 1.620 43.499 42.059 -0.300 0.000 1.242 447 L HN 0.870 nan 8.230 nan 0.000 0.404 448 V N 4.998 124.825 119.914 -0.144 0.000 2.495 448 V HA 0.898 5.021 4.120 0.005 0.000 0.298 448 V C 0.388 176.464 176.094 -0.029 0.000 1.031 448 V CA 0.070 62.294 62.300 -0.128 0.000 0.871 448 V CB 1.688 33.438 31.823 -0.122 0.000 0.988 448 V HN 0.912 nan 8.190 nan 0.000 0.432 449 G N 3.541 112.353 108.800 0.021 0.000 2.432 449 G HA2 0.464 4.427 3.960 0.005 0.000 0.257 449 G HA3 0.464 4.427 3.960 0.005 0.000 0.257 449 G C 0.549 175.456 174.900 0.012 0.000 1.238 449 G CA 0.244 45.376 45.100 0.053 0.000 0.838 449 G HN 1.645 nan 8.290 nan 0.000 0.547 450 V N -1.564 118.356 119.914 0.009 0.000 3.497 450 V HA 0.501 4.624 4.120 0.005 0.000 0.272 450 V C 0.498 176.593 176.094 0.002 0.000 1.474 450 V CA 0.239 62.538 62.300 -0.002 0.000 1.025 450 V CB -0.350 31.468 31.823 -0.008 0.000 0.820 450 V HN 0.460 nan 8.190 nan 0.000 0.437 451 K N 0.354 120.757 120.400 0.006 0.000 2.400 451 K HA 0.667 4.990 4.320 0.005 0.000 0.246 451 K C 0.893 177.497 176.600 0.007 0.000 0.995 451 K CA -0.308 55.981 56.287 0.004 0.000 0.840 451 K CB 1.955 34.455 32.500 0.000 0.000 1.293 451 K HN 0.292 nan 8.250 nan 0.000 0.445 452 G N 1.903 110.706 108.800 0.004 0.000 2.651 452 G HA2 -0.409 3.554 3.960 0.005 0.000 0.387 452 G HA3 -0.409 3.554 3.960 0.005 0.000 0.387 452 G C 0.694 175.599 174.900 0.008 0.000 1.291 452 G CA 0.923 46.025 45.100 0.003 0.000 0.958 452 G HN 0.778 nan 8.290 nan 0.000 0.549 453 N N 0.424 119.125 118.700 0.002 0.000 2.348 453 N HA -0.064 4.679 4.740 0.005 0.000 0.185 453 N C 2.310 177.829 175.510 0.015 0.000 1.019 453 N CA 1.375 54.427 53.050 0.003 0.000 0.880 453 N CB -0.207 38.271 38.487 -0.015 0.000 0.965 453 N HN 0.518 nan 8.380 nan 0.000 0.437 454 L N 0.164 121.398 121.223 0.019 0.000 2.179 454 L HA 0.009 4.352 4.340 0.005 0.000 0.208 454 L C 2.158 179.082 176.870 0.090 0.000 1.096 454 L CA 0.528 55.406 54.840 0.063 0.000 0.779 454 L CB -0.229 41.862 42.059 0.053 0.000 0.922 454 L HN 0.104 nan 8.230 nan 0.000 0.443 455 L N -0.374 120.878 121.223 0.048 0.000 2.240 455 L HA -0.042 4.301 4.340 0.005 0.000 0.211 455 L C -0.206 176.688 176.870 0.040 0.000 1.106 455 L CA 0.751 55.613 54.840 0.036 0.000 0.793 455 L CB -0.023 42.046 42.059 0.017 0.000 0.927 455 L HN 0.375 nan 8.230 nan 0.000 0.446 456 N N -0.346 118.379 118.700 0.042 0.000 2.607 456 N HA 0.315 5.058 4.740 0.005 0.000 0.271 456 N C -0.842 174.696 175.510 0.048 0.000 1.142 456 N CA -0.269 52.807 53.050 0.043 0.000 0.810 456 N CB 1.094 39.598 38.487 0.028 0.000 1.306 456 N HN -0.030 nan 8.380 nan 0.000 0.536 457 I N 1.501 122.115 120.570 0.074 0.000 2.741 457 I HA -0.119 4.054 4.170 0.005 0.000 0.288 457 I C 0.629 176.772 176.117 0.043 0.000 1.192 457 I CA 0.355 61.696 61.300 0.069 0.000 1.426 457 I CB 0.302 38.377 38.000 0.125 0.000 1.367 457 I HN 0.337 nan 8.210 nan 0.000 0.563 458 Q N 3.776 123.588 119.800 0.020 0.000 2.166 458 Q HA 0.232 4.575 4.340 0.005 0.000 0.226 458 Q C 1.224 177.226 176.000 0.004 0.000 0.989 458 Q CA -0.323 55.486 55.803 0.010 0.000 0.966 458 Q CB 1.178 29.916 28.738 0.001 0.000 1.173 458 Q HN 0.752 nan 8.270 nan 0.000 0.509 459 S N -1.324 114.374 115.700 -0.002 0.000 2.474 459 S HA -0.125 4.348 4.470 0.005 0.000 0.235 459 S C 1.459 176.051 174.600 -0.014 0.000 0.997 459 S CA 1.556 59.750 58.200 -0.009 0.000 0.949 459 S CB -0.428 62.765 63.200 -0.011 0.000 0.766 459 S HN 0.727 nan 8.310 nan 0.000 0.517 460 T N -2.034 112.511 114.554 -0.014 0.000 3.065 460 T HA 0.102 4.455 4.350 0.005 0.000 0.252 460 T C 0.888 175.574 174.700 -0.025 0.000 1.099 460 T CA 0.375 62.465 62.100 -0.018 0.000 1.063 460 T CB -0.614 68.243 68.868 -0.017 0.000 0.948 460 T HN 0.276 nan 8.240 nan 0.000 0.506 461 T N 3.179 117.718 114.554 -0.024 0.000 3.820 461 T HA 0.150 4.503 4.350 0.005 0.000 0.224 461 T C 1.284 175.964 174.700 -0.034 0.000 0.869 461 T CA 0.004 62.079 62.100 -0.042 0.000 0.932 461 T CB -0.465 68.378 68.868 -0.042 0.000 1.259 461 T HN 0.402 nan 8.240 nan 0.000 0.676 462 T N 1.486 116.023 114.554 -0.028 0.000 2.708 462 T HA -0.048 4.305 4.350 0.005 0.000 0.266 462 T C 1.055 175.750 174.700 -0.008 0.000 1.037 462 T CA 1.111 63.202 62.100 -0.015 0.000 1.146 462 T CB 0.080 68.937 68.868 -0.018 0.000 0.865 462 T HN 0.399 nan 8.240 nan 0.000 0.435 463 T N 1.288 115.821 114.554 -0.034 0.000 2.893 463 T HA 0.594 4.947 4.350 0.005 0.000 0.293 463 T C -1.035 173.604 174.700 -0.102 0.000 1.027 463 T CA -0.605 61.474 62.100 -0.034 0.000 0.988 463 T CB 2.620 71.471 68.868 -0.027 0.000 1.043 463 T HN -0.134 nan 8.240 nan 0.000 0.461 464 V N 2.146 121.984 119.914 -0.126 0.000 2.417 464 V HA 0.865 4.988 4.120 0.005 0.000 0.291 464 V C 0.466 176.574 176.094 0.023 0.000 1.024 464 V CA -0.370 61.806 62.300 -0.207 0.000 0.861 464 V CB 1.572 32.954 31.823 -0.734 0.000 0.985 464 V HN 1.084 nan 8.190 nan 0.000 0.436 465 G N 2.438 111.217 108.800 -0.037 0.000 2.619 465 G HA2 0.685 4.648 3.960 0.005 0.000 0.296 465 G HA3 0.685 4.648 3.960 0.005 0.000 0.296 465 G C -1.626 173.207 174.900 -0.111 0.000 1.334 465 G CA -0.663 44.383 45.100 -0.091 0.000 0.934 465 G HN 0.975 nan 8.290 nan 0.000 0.476 466 V N 0.877 120.711 119.914 -0.134 0.000 2.623 466 V HA 0.628 4.751 4.120 0.005 0.000 0.304 466 V C -1.275 174.702 176.094 -0.195 0.000 1.054 466 V CA -0.934 61.317 62.300 -0.081 0.000 0.882 466 V CB 1.428 33.329 31.823 0.131 0.000 1.002 466 V HN 0.828 nan 8.190 nan 0.000 0.424 467 H N 6.377 125.433 119.070 -0.023 0.000 2.467 467 H HA 0.607 5.166 4.556 0.005 0.000 0.331 467 H C -0.779 174.496 175.328 -0.089 0.000 1.120 467 H CA -0.519 55.480 56.048 -0.081 0.000 1.270 467 H CB 2.152 31.861 29.762 -0.089 0.000 1.466 467 H HN 0.599 nan 8.280 nan 0.000 0.504 468 L N 3.499 124.733 121.223 0.019 0.000 2.427 468 L HA 0.235 4.578 4.340 0.005 0.000 0.264 468 L C -0.480 176.284 176.870 -0.175 0.000 0.989 468 L CA -0.702 54.050 54.840 -0.146 0.000 0.865 468 L CB 1.751 43.757 42.059 -0.088 0.000 1.209 468 L HN 0.216 nan 8.230 nan 0.000 0.430 469 V N 3.351 123.092 119.914 -0.287 0.000 2.465 469 V HA 0.439 4.561 4.120 0.005 0.000 0.279 469 V C -0.298 175.595 176.094 -0.336 0.000 1.045 469 V CA -0.081 62.122 62.300 -0.162 0.000 0.938 469 V CB 1.380 33.138 31.823 -0.109 0.000 0.986 469 V HN 0.323 nan 8.190 nan 0.000 0.467 470 F N 2.369 122.373 119.950 0.091 0.000 2.561 470 F HA 0.536 5.066 4.527 0.005 0.000 0.321 470 F C 0.349 176.239 175.800 0.150 0.000 1.065 470 F CA -1.257 56.833 58.000 0.151 0.000 0.934 470 F CB 1.371 40.517 39.000 0.243 0.000 1.215 470 F HN 0.652 nan 8.300 nan 0.000 0.471 471 D N -0.333 120.259 120.400 0.320 0.000 2.440 471 D HA 0.094 4.737 4.640 0.005 0.000 0.269 471 D C 1.070 177.527 176.300 0.263 0.000 1.249 471 D CA -0.318 53.805 54.000 0.205 0.000 1.055 471 D CB 0.036 40.919 40.800 0.139 0.000 1.104 471 D HN 0.734 nan 8.370 nan 0.000 0.561 472 E N -1.306 118.988 120.200 0.157 0.000 2.209 472 E HA -0.271 4.082 4.350 0.005 0.000 0.196 472 E C 1.021 177.811 176.600 0.316 0.000 0.993 472 E CA 0.941 57.446 56.400 0.176 0.000 0.819 472 E CB -0.357 29.398 29.700 0.092 0.000 0.745 472 E HN 0.322 nan 8.360 nan 0.000 0.477 473 Q N -0.052 119.900 119.800 0.255 0.000 2.246 473 Q HA 0.148 4.491 4.340 0.005 0.000 0.202 473 Q C 0.838 176.978 176.000 0.234 0.000 0.883 473 Q CA 0.597 56.531 55.803 0.219 0.000 0.952 473 Q CB 1.137 29.968 28.738 0.156 0.000 1.078 473 Q HN 0.558 nan 8.270 nan 0.000 0.493 474 G N 1.702 110.702 108.800 0.334 0.000 2.143 474 G HA2 -0.313 3.650 3.960 0.005 0.000 0.248 474 G HA3 -0.313 3.650 3.960 0.005 0.000 0.248 474 G C -0.012 175.171 174.900 0.472 0.000 0.991 474 G CA -0.062 45.223 45.100 0.308 0.000 0.689 474 G HN 0.276 nan 8.290 nan 0.000 0.522 475 R N -0.421 120.320 120.500 0.401 0.000 2.265 475 R HA 0.516 4.859 4.340 0.005 0.000 0.314 475 R C 0.516 176.989 176.300 0.288 0.000 1.053 475 R CA -0.902 55.399 56.100 0.335 0.000 0.931 475 R CB 1.175 31.587 30.300 0.186 0.000 1.024 475 R HN 0.233 nan 8.270 nan 0.000 0.457 476 L N 4.508 125.843 121.223 0.187 0.000 2.540 476 L HA 0.088 4.431 4.340 0.005 0.000 0.276 476 L C -0.493 176.287 176.870 -0.149 0.000 1.212 476 L CA 0.796 55.466 54.840 -0.284 0.000 0.893 476 L CB 0.277 42.184 42.059 -0.255 0.000 1.138 476 L HN 0.528 nan 8.230 nan 0.000 0.491 477 I N 5.250 125.689 120.570 -0.217 0.000 2.330 477 I HA 0.132 4.305 4.170 0.005 0.000 0.286 477 I C 1.394 177.434 176.117 -0.128 0.000 1.025 477 I CA -0.102 61.131 61.300 -0.112 0.000 1.197 477 I CB 1.244 39.196 38.000 -0.080 0.000 1.358 477 I HN 0.840 nan 8.210 nan 0.000 0.467 478 T N 0.718 115.221 114.554 -0.086 0.000 2.929 478 T HA -0.069 4.284 4.350 0.005 0.000 0.271 478 T C 1.009 175.670 174.700 -0.065 0.000 1.085 478 T CA 0.349 62.403 62.100 -0.077 0.000 1.125 478 T CB -0.243 68.601 68.868 -0.040 0.000 0.874 478 T HN 0.457 nan 8.240 nan 0.000 0.494 479 S N 2.996 118.662 115.700 -0.056 0.000 2.558 479 S HA 0.261 4.734 4.470 0.005 0.000 0.293 479 S C 0.835 175.401 174.600 -0.057 0.000 1.292 479 S CA 0.018 58.190 58.200 -0.048 0.000 1.063 479 S CB 0.444 63.619 63.200 -0.042 0.000 0.831 479 S HN 0.832 nan 8.310 nan 0.000 0.499 480 T N 0.936 115.463 114.554 -0.046 0.000 2.906 480 T HA 0.165 4.518 4.350 0.005 0.000 0.320 480 T C -2.192 172.470 174.700 -0.064 0.000 1.088 480 T CA -1.183 60.889 62.100 -0.047 0.000 1.120 480 T CB -0.184 68.663 68.868 -0.035 0.000 1.000 480 T HN 0.332 nan 8.240 nan 0.000 0.550 481 P HA 0.184 nan 4.420 nan 0.000 0.259 481 P C -0.257 177.030 177.300 -0.022 0.000 1.480 481 P CA -0.171 62.888 63.100 -0.068 0.000 0.842 481 P CB -0.233 31.357 31.700 -0.183 0.000 1.513 482 T N 0.613 115.136 114.554 -0.051 0.000 2.737 482 T HA 0.308 4.661 4.350 0.005 0.000 0.296 482 T C 1.538 176.208 174.700 -0.049 0.000 0.922 482 T CA 0.037 62.096 62.100 -0.069 0.000 1.079 482 T CB 1.158 69.940 68.868 -0.144 0.000 0.892 482 T HN 0.023 nan 8.240 nan 0.000 0.514 483 A N 4.986 127.791 122.820 -0.026 0.000 1.873 483 A HA -0.037 4.285 4.320 0.005 0.000 0.218 483 A C 1.151 178.708 177.584 -0.045 0.000 1.193 483 A CA 1.105 53.130 52.037 -0.019 0.000 0.629 483 A CB -0.728 18.271 19.000 -0.002 0.000 0.826 483 A HN 0.775 nan 8.150 nan 0.000 0.447 484 L N 1.460 122.631 121.223 -0.088 0.000 2.559 484 L HA 0.105 4.448 4.340 0.005 0.000 0.274 484 L C 0.460 177.295 176.870 -0.058 0.000 1.205 484 L CA -0.546 54.243 54.840 -0.085 0.000 0.907 484 L CB 0.366 42.334 42.059 -0.152 0.000 1.153 484 L HN 0.395 nan 8.230 nan 0.000 0.490 485 V N 3.190 123.086 119.914 -0.030 0.000 2.843 485 V HA 0.141 4.264 4.120 0.005 0.000 0.305 485 V C -1.493 174.593 176.094 -0.012 0.000 1.065 485 V CA -1.410 60.879 62.300 -0.019 0.000 1.116 485 V CB 0.308 32.126 31.823 -0.009 0.000 0.968 485 V HN 0.688 nan 8.190 nan 0.000 0.487 486 P HA -0.016 nan 4.420 nan 0.000 0.301 486 P C 0.127 177.433 177.300 0.010 0.000 1.560 486 P CA 0.738 63.836 63.100 -0.003 0.000 0.784 486 P CB -0.438 31.258 31.700 -0.008 0.000 1.715 487 Q N -3.025 116.785 119.800 0.017 0.000 1.656 487 Q HA 0.252 4.595 4.340 0.005 0.000 0.159 487 Q C 0.151 176.169 176.000 0.031 0.000 0.744 487 Q CA -0.392 55.424 55.803 0.022 0.000 0.767 487 Q CB -0.321 28.425 28.738 0.013 0.000 1.205 487 Q HN 0.088 nan 8.270 nan 0.000 0.368 488 A N 2.046 124.887 122.820 0.036 0.000 2.351 488 A HA 0.554 4.877 4.320 0.005 0.000 0.257 488 A C 0.473 178.110 177.584 0.088 0.000 1.087 488 A CA 0.119 52.184 52.037 0.047 0.000 0.798 488 A CB 0.580 19.603 19.000 0.039 0.000 1.033 488 A HN 0.421 nan 8.150 nan 0.000 0.488 489 S N 2.074 117.826 115.700 0.087 0.000 2.474 489 S HA 0.430 4.903 4.470 0.005 0.000 0.276 489 S C -0.571 174.166 174.600 0.230 0.000 1.227 489 S CA -0.432 57.836 58.200 0.113 0.000 1.050 489 S CB 0.181 63.413 63.200 0.054 0.000 0.939 489 S HN 0.891 nan 8.310 nan 0.000 0.490 490 W N 3.409 124.723 121.300 0.025 0.000 3.132 490 W HA 0.514 5.177 4.660 0.005 0.000 0.337 490 W C -0.360 176.176 176.519 0.028 0.000 1.082 490 W CA -0.319 57.054 57.345 0.047 0.000 1.242 490 W CB 1.334 30.812 29.460 0.031 0.000 1.354 490 W HN 1.212 nan 8.180 nan 0.000 0.461 491 G N 3.003 111.356 108.800 -0.745 0.000 2.351 491 G HA2 0.109 4.072 3.960 0.005 0.000 0.279 491 G HA3 0.109 4.072 3.960 0.005 0.000 0.279 491 G C -1.934 172.683 174.900 -0.472 0.000 1.297 491 G CA -1.075 43.583 45.100 -0.737 0.000 0.886 491 G HN 0.301 nan 8.290 nan 0.000 0.493 492 Y N 1.350 121.451 120.300 -0.333 0.000 2.811 492 Y HA 0.271 4.824 4.550 0.005 0.000 0.334 492 Y C 1.632 177.444 175.900 -0.147 0.000 1.247 492 Y CA 0.459 58.413 58.100 -0.244 0.000 1.526 492 Y CB 0.380 38.695 38.460 -0.241 0.000 1.284 492 Y HN 0.606 nan 8.280 nan 0.000 0.586 493 R N 2.897 123.310 120.500 -0.144 0.000 2.594 493 R HA 0.195 4.538 4.340 0.005 0.000 0.272 493 R C -0.722 175.583 176.300 0.009 0.000 1.074 493 R CA -0.258 55.655 56.100 -0.312 0.000 1.105 493 R CB 0.434 30.147 30.300 -0.977 0.000 1.008 493 R HN 0.852 nan 8.270 nan 0.000 0.472 494 Q N 3.317 123.196 119.800 0.131 0.000 2.567 494 Q HA 0.263 4.606 4.340 0.005 0.000 0.233 494 Q C -0.337 175.759 176.000 0.160 0.000 0.833 494 Q CA 0.246 56.130 55.803 0.135 0.000 0.844 494 Q CB 1.164 30.004 28.738 0.170 0.000 1.423 494 Q HN 1.021 nan 8.270 nan 0.000 0.442 495 G N 2.605 111.473 108.800 0.114 0.000 2.561 495 G HA2 -0.318 3.645 3.960 0.005 0.000 0.289 495 G HA3 -0.318 3.645 3.960 0.005 0.000 0.289 495 G C 0.109 175.169 174.900 0.267 0.000 1.169 495 G CA 0.354 45.537 45.100 0.139 0.000 0.980 495 G HN 0.552 nan 8.290 nan 0.000 0.550 496 Q N 0.764 120.717 119.800 0.254 0.000 2.189 496 Q HA 0.536 4.879 4.340 0.005 0.000 0.221 496 Q C 0.770 176.904 176.000 0.224 0.000 0.848 496 Q CA 0.759 56.739 55.803 0.295 0.000 1.007 496 Q CB 0.823 29.641 28.738 0.135 0.000 1.116 496 Q HN 0.529 nan 8.270 nan 0.000 0.481 497 S N -1.148 114.739 115.700 0.311 0.000 2.900 497 S HA 0.696 5.169 4.470 0.005 0.000 0.320 497 S C -1.091 173.728 174.600 0.365 0.000 1.130 497 S CA -0.572 57.760 58.200 0.219 0.000 0.863 497 S CB 1.498 64.777 63.200 0.132 0.000 1.295 497 S HN -0.066 nan 8.310 nan 0.000 0.596 498 V N 2.645 122.694 119.914 0.225 0.000 2.444 498 V HA 0.491 4.614 4.120 0.005 0.000 0.294 498 V C 0.134 176.301 176.094 0.123 0.000 1.022 498 V CA -0.717 61.712 62.300 0.215 0.000 0.850 498 V CB 1.265 33.175 31.823 0.146 0.000 0.992 498 V HN 0.969 nan 8.190 nan 0.000 0.426 499 S N 2.597 118.365 115.700 0.113 0.000 2.576 499 S HA 0.065 4.538 4.470 0.005 0.000 0.272 499 S C 1.174 175.783 174.600 0.015 0.000 1.352 499 S CA 0.359 58.596 58.200 0.061 0.000 1.021 499 S CB 0.953 64.160 63.200 0.012 0.000 0.887 499 S HN 1.041 nan 8.310 nan 0.000 0.542 500 T N -1.831 112.728 114.554 0.008 0.000 3.107 500 T HA 0.153 4.506 4.350 0.005 0.000 0.249 500 T C -0.021 174.669 174.700 -0.017 0.000 1.096 500 T CA -0.389 61.712 62.100 0.002 0.000 1.012 500 T CB -0.883 67.995 68.868 0.017 0.000 0.977 500 T HN 0.613 nan 8.240 nan 0.000 0.527 501 N N 3.425 122.095 118.700 -0.050 0.000 2.513 501 N HA 0.309 5.052 4.740 0.005 0.000 0.268 501 N C 0.230 175.725 175.510 -0.025 0.000 1.180 501 N CA -0.063 52.955 53.050 -0.054 0.000 0.948 501 N CB 0.766 39.127 38.487 -0.210 0.000 1.083 501 N HN 0.423 nan 8.380 nan 0.000 0.455 502 T N -1.803 112.750 114.554 -0.000 0.000 2.918 502 T HA 0.216 4.569 4.350 0.005 0.000 0.302 502 T C 0.334 175.023 174.700 -0.018 0.000 1.045 502 T CA -0.965 61.119 62.100 -0.025 0.000 1.114 502 T CB 0.410 69.287 68.868 0.015 0.000 0.965 502 T HN 0.137 nan 8.240 nan 0.000 0.540 503 V N 3.971 123.781 119.914 -0.172 0.000 2.450 503 V HA 0.193 4.316 4.120 0.005 0.000 0.281 503 V C 1.686 177.828 176.094 0.081 0.000 1.019 503 V CA 0.605 62.783 62.300 -0.203 0.000 1.062 503 V CB 0.095 31.753 31.823 -0.275 0.000 0.979 503 V HN 1.220 nan 8.190 nan 0.000 0.477 504 T N -0.269 114.423 114.554 0.230 0.000 3.129 504 T HA 0.107 4.460 4.350 0.005 0.000 0.267 504 T C 0.644 175.465 174.700 0.203 0.000 1.018 504 T CA 0.039 62.254 62.100 0.192 0.000 0.903 504 T CB -0.269 68.706 68.868 0.179 0.000 1.067 504 T HN 0.701 nan 8.240 nan 0.000 0.549 505 N N 0.111 118.973 118.700 0.270 0.000 2.475 505 N HA 0.212 4.955 4.740 0.005 0.000 0.272 505 N C 1.386 177.086 175.510 0.317 0.000 1.482 505 N CA -0.063 53.134 53.050 0.245 0.000 0.863 505 N CB -0.183 38.459 38.487 0.259 0.000 1.400 505 N HN 0.268 nan 8.380 nan 0.000 0.489 506 G N 1.241 110.212 108.800 0.284 0.000 2.442 506 G HA2 -0.173 3.790 3.960 0.005 0.000 0.219 506 G HA3 -0.173 3.790 3.960 0.005 0.000 0.219 506 G C 1.361 176.362 174.900 0.169 0.000 1.141 506 G CA 0.560 45.846 45.100 0.309 0.000 0.763 506 G HN 0.298 nan 8.290 nan 0.000 0.554 507 L N 0.787 122.036 121.223 0.044 0.000 2.127 507 L HA -0.062 4.281 4.340 0.005 0.000 0.211 507 L C 3.020 179.821 176.870 -0.114 0.000 1.089 507 L CA 0.978 55.758 54.840 -0.101 0.000 0.757 507 L CB -0.687 41.338 42.059 -0.057 0.000 0.899 507 L HN 0.352 nan 8.230 nan 0.000 0.434 508 G N -1.081 107.653 108.800 -0.109 0.000 2.625 508 G HA2 -0.196 3.767 3.960 0.005 0.000 0.214 508 G HA3 -0.196 3.767 3.960 0.005 0.000 0.214 508 G C 1.099 175.748 174.900 -0.418 0.000 1.132 508 G CA 0.226 45.157 45.100 -0.281 0.000 0.782 508 G HN 0.315 nan 8.290 nan 0.000 0.538 509 F N -0.645 119.291 119.950 -0.023 0.000 2.724 509 F HA 0.463 4.993 4.527 0.005 0.000 0.306 509 F C 1.109 176.920 175.800 0.019 0.000 1.100 509 F CA -0.370 57.649 58.000 0.032 0.000 1.255 509 F CB 0.268 39.291 39.000 0.038 0.000 1.072 509 F HN -0.083 nan 8.300 nan 0.000 0.589 510 M N 1.487 121.051 119.600 -0.060 0.000 2.250 510 M HA 0.292 4.775 4.480 0.005 0.000 0.344 510 M C -2.497 173.685 176.300 -0.196 0.000 1.150 510 M CA -2.816 52.285 55.300 -0.332 0.000 1.147 510 M CB 0.001 32.050 32.600 -0.918 0.000 1.498 510 M HN -0.282 nan 8.290 nan 0.000 0.461 511 P HA 0.044 nan 4.420 nan 0.000 0.271 511 P C -0.196 177.181 177.300 0.130 0.000 1.226 511 P CA -0.228 62.815 63.100 -0.095 0.000 0.765 511 P CB 0.217 31.761 31.700 -0.261 0.000 0.835 512 N N 3.348 122.131 118.700 0.139 0.000 2.417 512 N HA -0.055 4.688 4.740 0.005 0.000 0.272 512 N C 1.230 176.785 175.510 0.075 0.000 1.304 512 N CA 0.231 53.302 53.050 0.035 0.000 0.906 512 N CB 0.714 39.130 38.487 -0.118 0.000 1.135 512 N HN 0.107 nan 8.380 nan 0.000 0.483 513 V N 2.031 122.047 119.914 0.170 0.000 2.515 513 V HA -0.138 3.985 4.120 0.005 0.000 0.250 513 V C 2.373 178.494 176.094 0.046 0.000 1.058 513 V CA 1.694 64.087 62.300 0.156 0.000 1.064 513 V CB -0.872 31.046 31.823 0.158 0.000 0.675 513 V HN 0.608 nan 8.190 nan 0.000 0.461 514 S N 1.001 116.695 115.700 -0.010 0.000 2.368 514 S HA -0.079 4.394 4.470 0.005 0.000 0.225 514 S C 2.083 176.615 174.600 -0.113 0.000 1.030 514 S CA 1.716 59.888 58.200 -0.046 0.000 0.999 514 S CB -0.471 62.698 63.200 -0.052 0.000 0.844 514 S HN 0.879 nan 8.310 nan 0.000 0.459 515 A N -0.605 122.059 122.820 -0.259 0.000 2.016 515 A HA 0.241 4.564 4.320 0.005 0.000 0.217 515 A C -0.040 177.246 177.584 -0.496 0.000 1.162 515 A CA 0.534 52.279 52.037 -0.488 0.000 0.662 515 A CB -0.193 18.304 19.000 -0.839 0.000 0.812 515 A HN 0.604 nan 8.150 nan 0.000 0.450 516 Y N -0.650 119.659 120.300 0.015 0.000 2.681 516 Y HA 0.416 4.969 4.550 0.005 0.000 0.347 516 Y C -2.937 172.997 175.900 0.057 0.000 1.029 516 Y CA -3.863 54.267 58.100 0.050 0.000 1.279 516 Y CB 0.221 38.719 38.460 0.063 0.000 1.096 516 Y HN 0.041 nan 8.280 nan 0.000 0.580 517 P HA 0.176 nan 4.420 nan 0.000 0.269 517 P C 0.758 178.110 177.300 0.087 0.000 1.215 517 P CA -0.147 63.009 63.100 0.094 0.000 0.780 517 P CB 1.032 32.767 31.700 0.060 0.000 0.898 518 R N 3.021 123.547 120.500 0.044 0.000 2.148 518 R HA -0.034 4.309 4.340 0.005 0.000 0.223 518 R C -0.686 175.618 176.300 0.008 0.000 1.088 518 R CA 1.470 57.579 56.100 0.016 0.000 0.985 518 R CB -1.420 28.865 30.300 -0.025 0.000 0.880 518 R HN 0.603 nan 8.270 nan 0.000 0.451 519 P HA 0.008 nan 4.420 nan 0.000 0.220 519 P C -0.337 176.970 177.300 0.012 0.000 1.154 519 P CA 0.839 63.941 63.100 0.004 0.000 0.837 519 P CB 0.005 31.707 31.700 0.002 0.000 0.815 520 N N 1.070 119.787 118.700 0.029 0.000 3.115 520 N HA 0.199 4.942 4.740 0.005 0.000 0.305 520 N C 1.089 176.627 175.510 0.046 0.000 1.305 520 N CA 0.068 53.141 53.050 0.039 0.000 1.154 520 N CB -0.563 37.956 38.487 0.054 0.000 1.454 520 N HN 0.157 nan 8.380 nan 0.000 0.551 521 A N -0.821 122.011 122.820 0.021 0.000 2.206 521 A HA 0.039 4.362 4.320 0.005 0.000 0.211 521 A C 1.755 179.333 177.584 -0.009 0.000 1.158 521 A CA 0.649 52.688 52.037 0.004 0.000 0.761 521 A CB 0.195 19.183 19.000 -0.019 0.000 0.801 521 A HN 0.305 nan 8.150 nan 0.000 0.473 522 S N 0.126 115.828 115.700 0.002 0.000 2.523 522 S HA 0.097 4.570 4.470 0.005 0.000 0.217 522 S C 0.118 174.726 174.600 0.013 0.000 0.996 522 S CA -0.339 57.859 58.200 -0.003 0.000 0.921 522 S CB 0.129 63.325 63.200 -0.006 0.000 0.829 522 S HN 0.510 nan 8.310 nan 0.000 0.495 523 E N 1.714 121.934 120.200 0.035 0.000 2.360 523 E HA 0.268 4.621 4.350 0.005 0.000 0.269 523 E C 1.173 177.811 176.600 0.063 0.000 1.022 523 E CA -0.018 56.413 56.400 0.051 0.000 0.887 523 E CB 0.719 30.461 29.700 0.069 0.000 0.990 523 E HN 0.210 nan 8.360 nan 0.000 0.426 524 A N 4.633 127.487 122.820 0.057 0.000 1.940 524 A HA -0.299 4.024 4.320 0.005 0.000 0.221 524 A C 1.957 179.604 177.584 0.105 0.000 1.190 524 A CA 2.219 54.293 52.037 0.062 0.000 0.647 524 A CB -0.356 18.676 19.000 0.054 0.000 0.821 524 A HN 0.615 nan 8.150 nan 0.000 0.457 525 K N -0.184 120.300 120.400 0.140 0.000 2.360 525 K HA -0.039 4.284 4.320 0.005 0.000 0.201 525 K C 1.082 177.891 176.600 0.347 0.000 1.046 525 K CA 1.224 57.645 56.287 0.224 0.000 0.945 525 K CB -0.134 32.485 32.500 0.198 0.000 0.750 525 K HN 0.423 nan 8.250 nan 0.000 0.464 526 S N 0.765 116.629 115.700 0.273 0.000 2.754 526 S HA 0.070 4.543 4.470 0.005 0.000 0.223 526 S C -0.522 174.157 174.600 0.132 0.000 0.951 526 S CA 0.100 58.470 58.200 0.284 0.000 0.954 526 S CB 0.122 63.427 63.200 0.175 0.000 0.780 526 S HN 0.324 nan 8.310 nan 0.000 0.509 527 Q N 0.370 120.255 119.800 0.141 0.000 2.416 527 Q HA 0.608 4.951 4.340 0.005 0.000 0.281 527 Q C -1.063 175.008 176.000 0.118 0.000 1.067 527 Q CA -0.344 55.431 55.803 -0.048 0.000 0.809 527 Q CB 2.404 31.084 28.738 -0.096 0.000 1.418 527 Q HN 0.253 nan 8.270 nan 0.000 0.411 528 M N 2.030 121.651 119.600 0.034 0.000 2.151 528 M HA 0.559 5.042 4.480 0.005 0.000 0.290 528 M C -1.976 174.343 176.300 0.032 0.000 0.965 528 M CA -0.696 54.685 55.300 0.137 0.000 0.930 528 M CB 1.362 34.144 32.600 0.304 0.000 1.560 528 M HN 0.465 nan 8.290 nan 0.000 0.438 529 V N 3.638 123.576 119.914 0.040 0.000 2.555 529 V HA 0.827 4.950 4.120 0.005 0.000 0.302 529 V C -0.386 175.732 176.094 0.040 0.000 1.038 529 V CA -0.489 61.815 62.300 0.008 0.000 0.887 529 V CB 1.760 33.577 31.823 -0.008 0.000 0.991 529 V HN 0.949 nan 8.190 nan 0.000 0.434 530 S N 4.101 119.823 115.700 0.037 0.000 2.618 530 S HA 0.837 5.310 4.470 0.005 0.000 0.277 530 S C -1.269 173.357 174.600 0.044 0.000 1.138 530 S CA -0.813 57.422 58.200 0.059 0.000 0.844 530 S CB 2.049 65.308 63.200 0.098 0.000 1.127 530 S HN 0.710 nan 8.310 nan 0.000 0.474 531 L N 1.593 122.835 121.223 0.033 0.000 2.295 531 L HA 0.829 5.172 4.340 0.005 0.000 0.285 531 L C -0.006 176.833 176.870 -0.052 0.000 1.035 531 L CA 0.576 55.398 54.840 -0.029 0.000 0.806 531 L CB 1.442 43.468 42.059 -0.054 0.000 1.214 531 L HN 1.079 nan 8.230 nan 0.000 0.426 532 T N 2.925 117.401 114.554 -0.129 0.000 2.716 532 T HA 0.625 4.978 4.350 0.005 0.000 0.286 532 T C -1.647 172.814 174.700 -0.400 0.000 1.052 532 T CA -0.319 61.724 62.100 -0.094 0.000 1.024 532 T CB 0.724 69.663 68.868 0.118 0.000 1.349 532 T HN 0.339 nan 8.240 nan 0.000 0.525 533 Y N 0.863 121.164 120.300 0.001 0.000 2.409 533 Y HA 0.621 5.173 4.550 0.004 0.000 0.343 533 Y C -0.133 175.671 175.900 -0.161 0.000 0.973 533 Y CA -1.221 56.840 58.100 -0.065 0.000 1.064 533 Y CB 1.389 39.810 38.460 -0.066 0.000 1.207 533 Y HN 0.469 nan 8.280 nan 0.000 0.452 534 L N 3.979 125.121 121.223 -0.134 0.000 2.462 534 L HA 0.143 4.486 4.340 0.005 0.000 0.272 534 L C 0.468 177.188 176.870 -0.251 0.000 1.166 534 L CA 0.448 55.114 54.840 -0.291 0.000 0.880 534 L CB -0.068 41.723 42.059 -0.447 0.000 1.142 534 L HN 0.914 nan 8.230 nan 0.000 0.473 535 Q N 3.404 123.036 119.800 -0.279 0.000 2.282 535 Q HA -0.247 4.096 4.340 0.005 0.000 0.182 535 Q C 1.052 176.967 176.000 -0.142 0.000 0.609 535 Q CA 1.119 56.795 55.803 -0.211 0.000 1.397 535 Q CB -2.006 26.622 28.738 -0.183 0.000 1.458 535 Q HN 1.383 nan 8.270 nan 0.000 0.852 536 G N 0.158 108.899 108.800 -0.099 0.000 2.176 536 G HA2 -0.276 3.687 3.960 0.005 0.000 0.232 536 G HA3 -0.276 3.687 3.960 0.005 0.000 0.232 536 G C -0.314 174.538 174.900 -0.079 0.000 0.986 536 G CA 0.049 45.114 45.100 -0.059 0.000 0.643 536 G HN 0.366 nan 8.290 nan 0.000 0.522 537 D N 1.638 121.993 120.400 -0.074 0.000 2.339 537 D HA 0.420 5.063 4.640 0.005 0.000 0.256 537 D C 2.023 178.282 176.300 -0.069 0.000 1.214 537 D CA 0.617 54.564 54.000 -0.089 0.000 0.877 537 D CB 0.884 41.633 40.800 -0.086 0.000 1.111 537 D HN 0.312 nan 8.370 nan 0.000 0.478 538 T N 0.076 114.481 114.554 -0.249 0.000 3.052 538 T HA -0.169 4.184 4.350 0.005 0.000 0.270 538 T C 1.357 176.096 174.700 0.065 0.000 1.147 538 T CA 1.150 63.000 62.100 -0.417 0.000 1.089 538 T CB -0.281 68.340 68.868 -0.413 0.000 0.875 538 T HN 0.278 nan 8.240 nan 0.000 0.541 539 S N -0.220 115.531 115.700 0.086 0.000 2.540 539 S HA 0.306 4.779 4.470 0.005 0.000 0.218 539 S C 0.466 175.164 174.600 0.163 0.000 0.977 539 S CA -0.802 57.474 58.200 0.128 0.000 0.918 539 S CB -0.090 63.152 63.200 0.070 0.000 0.806 539 S HN 0.533 nan 8.310 nan 0.000 0.496 540 K N 3.093 123.562 120.400 0.115 0.000 2.877 540 K HA 0.342 4.665 4.320 0.005 0.000 0.176 540 K C -3.011 173.556 176.600 -0.055 0.000 1.075 540 K CA -1.835 54.338 56.287 -0.190 0.000 0.939 540 K CB 1.405 33.469 32.500 -0.728 0.000 1.237 540 K HN 0.296 nan 8.250 nan 0.000 0.607 541 P HA 0.184 nan 4.420 nan 0.000 0.275 541 P C -0.251 177.075 177.300 0.043 0.000 1.228 541 P CA -0.099 62.902 63.100 -0.165 0.000 0.786 541 P CB 0.952 32.568 31.700 -0.140 0.000 0.927 542 I N -1.676 118.864 120.570 -0.050 0.000 3.181 542 I HA 0.612 4.785 4.170 0.005 0.000 0.311 542 I C -0.823 175.340 176.117 0.078 0.000 1.287 542 I CA -1.123 60.243 61.300 0.110 0.000 0.958 542 I CB 2.303 40.433 38.000 0.217 0.000 1.294 542 I HN 0.252 nan 8.210 nan 0.000 0.467 543 T N 0.565 115.199 114.554 0.132 0.000 2.807 543 T HA 0.587 4.940 4.350 0.005 0.000 0.279 543 T C -0.597 174.159 174.700 0.092 0.000 0.993 543 T CA -0.570 61.581 62.100 0.085 0.000 0.970 543 T CB 1.707 70.595 68.868 0.033 0.000 0.950 543 T HN 0.758 nan 8.240 nan 0.000 0.441 544 M N 3.788 123.408 119.600 0.034 0.000 2.066 544 M HA 0.425 4.908 4.480 0.005 0.000 0.340 544 M C -0.537 175.626 176.300 -0.228 0.000 1.053 544 M CA -0.649 54.525 55.300 -0.210 0.000 0.983 544 M CB 0.781 33.306 32.600 -0.125 0.000 1.520 544 M HN 0.733 nan 8.290 nan 0.000 0.428 545 K N 4.553 124.763 120.400 -0.317 0.000 2.159 545 K HA 0.615 4.938 4.320 0.005 0.000 0.266 545 K C -1.816 174.534 176.600 -0.416 0.000 0.975 545 K CA -0.625 55.494 56.287 -0.280 0.000 0.865 545 K CB 1.459 33.820 32.500 -0.233 0.000 1.087 545 K HN 0.590 nan 8.250 nan 0.000 0.446 546 V N 3.214 122.867 119.914 -0.434 0.000 2.443 546 V HA 0.531 4.654 4.120 0.005 0.000 0.293 546 V C -0.539 175.001 176.094 -0.925 0.000 1.021 546 V CA -0.886 61.003 62.300 -0.686 0.000 0.848 546 V CB 1.129 32.631 31.823 -0.535 0.000 0.998 546 V HN 0.925 nan 8.190 nan 0.000 0.424 547 A N 4.925 127.168 122.820 -0.962 0.000 2.340 547 A HA 0.988 5.311 4.320 0.005 0.000 0.331 547 A C -1.067 175.870 177.584 -1.077 0.000 1.140 547 A CA -0.424 51.041 52.037 -0.953 0.000 0.801 547 A CB 0.977 19.693 19.000 -0.473 0.000 1.234 547 A HN 0.633 nan 8.150 nan 0.000 0.469 548 F N 0.958 120.704 119.950 -0.340 0.000 2.469 548 F HA 0.422 4.951 4.527 0.005 0.000 0.332 548 F C 0.824 176.529 175.800 -0.158 0.000 1.103 548 F CA -0.933 56.858 58.000 -0.348 0.000 0.979 548 F CB 1.092 39.707 39.000 -0.642 0.000 1.137 548 F HN 0.614 nan 8.300 nan 0.000 0.463 549 N N 0.795 119.544 118.700 0.082 0.000 2.708 549 N HA -0.178 4.565 4.740 0.005 0.000 0.249 549 N C 1.014 176.542 175.510 0.030 0.000 1.097 549 N CA 0.891 53.996 53.050 0.092 0.000 0.710 549 N CB -1.093 37.491 38.487 0.161 0.000 1.032 549 N HN 1.049 nan 8.380 nan 0.000 0.551 550 G N -0.431 108.354 108.800 -0.025 0.000 3.042 550 G HA2 0.327 4.290 3.960 0.005 0.000 0.212 550 G HA3 0.327 4.290 3.960 0.005 0.000 0.212 550 G C 0.730 175.601 174.900 -0.049 0.000 1.166 550 G CA 0.193 45.267 45.100 -0.044 0.000 0.767 550 G HN 0.500 nan 8.290 nan 0.000 0.546 551 I N 1.286 121.828 120.570 -0.047 0.000 2.788 551 I HA 0.136 4.309 4.170 0.005 0.000 0.310 551 I C 0.526 176.603 176.117 -0.067 0.000 1.591 551 I CA -0.303 60.946 61.300 -0.085 0.000 0.773 551 I CB -0.104 37.799 38.000 -0.163 0.000 2.033 551 I HN 0.123 nan 8.210 nan 0.000 0.575 552 T N -0.531 113.996 114.554 -0.046 0.000 3.057 552 T HA 0.477 4.830 4.350 0.005 0.000 0.312 552 T C 0.646 175.310 174.700 -0.059 0.000 1.227 552 T CA 0.291 62.364 62.100 -0.045 0.000 0.929 552 T CB 1.118 69.948 68.868 -0.063 0.000 1.986 552 T HN 0.473 nan 8.240 nan 0.000 0.579 553 S N -0.150 115.508 115.700 -0.071 0.000 2.612 553 S HA 0.354 4.827 4.470 0.005 0.000 0.203 553 S C 0.659 175.219 174.600 -0.068 0.000 0.965 553 S CA -0.689 57.474 58.200 -0.062 0.000 1.157 553 S CB -0.284 62.886 63.200 -0.049 0.000 1.526 553 S HN 0.682 nan 8.310 nan 0.000 0.423 554 L N -0.536 120.644 121.223 -0.071 0.000 5.359 554 L HA -0.297 4.046 4.340 0.005 0.000 0.419 554 L C 0.753 177.569 176.870 -0.090 0.000 0.881 554 L CA 2.259 57.060 54.840 -0.067 0.000 1.682 554 L CB -2.124 39.908 42.059 -0.045 0.000 1.375 554 L HN 0.638 nan 8.230 nan 0.000 0.618 555 N N -1.077 117.557 118.700 -0.110 0.000 2.143 555 N HA 0.353 5.096 4.740 0.005 0.000 0.222 555 N C 0.705 176.072 175.510 -0.238 0.000 1.264 555 N CA 0.791 53.763 53.050 -0.132 0.000 0.897 555 N CB 1.097 39.548 38.487 -0.059 0.000 1.092 555 N HN 0.458 nan 8.380 nan 0.000 0.516 556 G N -1.102 107.529 108.800 -0.281 0.000 2.990 556 G HA2 0.595 4.558 3.960 0.005 0.000 0.208 556 G HA3 0.595 4.558 3.960 0.005 0.000 0.208 556 G C -1.314 173.182 174.900 -0.674 0.000 1.334 556 G CA -0.145 44.745 45.100 -0.350 0.000 1.024 556 G HN 0.025 nan 8.290 nan 0.000 0.574 557 Y N -1.246 119.145 120.300 0.152 0.000 2.644 557 Y HA 0.678 5.231 4.550 0.005 0.000 0.338 557 Y C 0.340 176.389 175.900 0.248 0.000 1.119 557 Y CA -0.484 57.705 58.100 0.148 0.000 1.060 557 Y CB 2.410 40.922 38.460 0.087 0.000 1.294 557 Y HN 0.861 nan 8.280 nan 0.000 0.472 558 S N 0.409 116.322 115.700 0.356 0.000 2.595 558 S HA 0.813 5.286 4.470 0.005 0.000 0.270 558 S C -2.309 172.363 174.600 0.120 0.000 1.145 558 S CA -0.902 57.481 58.200 0.306 0.000 0.825 558 S CB 1.240 64.522 63.200 0.137 0.000 1.107 558 S HN 0.651 nan 8.310 nan 0.000 0.461 559 L N 1.161 122.423 121.223 0.066 0.000 2.431 559 L HA 0.754 5.097 4.340 0.005 0.000 0.266 559 L C -0.843 175.761 176.870 -0.442 0.000 0.978 559 L CA -0.458 54.230 54.840 -0.254 0.000 0.822 559 L CB 2.700 44.669 42.059 -0.149 0.000 1.310 559 L HN 0.906 nan 8.230 nan 0.000 0.409 560 T N 1.717 115.810 114.554 -0.768 0.000 2.893 560 T HA 0.657 5.010 4.350 0.005 0.000 0.293 560 T C -1.130 172.919 174.700 -1.085 0.000 1.027 560 T CA -0.425 61.258 62.100 -0.696 0.000 0.988 560 T CB 1.386 70.022 68.868 -0.386 0.000 1.043 560 T HN 0.107 nan 8.240 nan 0.000 0.461 561 F N 2.724 122.369 119.950 -0.509 0.000 2.477 561 F HA 0.647 5.177 4.527 0.005 0.000 0.335 561 F C -0.068 175.276 175.800 -0.759 0.000 1.130 561 F CA -1.067 56.483 58.000 -0.749 0.000 0.948 561 F CB 1.673 40.169 39.000 -0.841 0.000 1.154 561 F HN 0.108 nan 8.300 nan 0.000 0.439 562 M N 3.701 122.927 119.600 -0.623 0.000 2.197 562 M HA 0.278 4.761 4.480 0.005 0.000 0.301 562 M C -1.490 174.550 176.300 -0.434 0.000 0.987 562 M CA -0.660 54.391 55.300 -0.414 0.000 0.921 562 M CB 2.055 34.491 32.600 -0.273 0.000 1.569 562 M HN 0.600 nan 8.290 nan 0.000 0.431 563 W N 2.427 123.748 121.300 0.035 0.000 2.296 563 W HA 0.498 5.160 4.660 0.004 0.000 0.316 563 W C -0.351 176.209 176.519 0.068 0.000 1.022 563 W CA -0.372 57.037 57.345 0.108 0.000 1.324 563 W CB 1.595 31.238 29.460 0.305 0.000 1.227 563 W HN 0.522 nan 8.180 nan 0.000 0.409 564 S N 0.525 116.343 115.700 0.197 0.000 2.745 564 S HA 0.693 5.166 4.470 0.005 0.000 0.292 564 S C 0.579 175.271 174.600 0.153 0.000 1.127 564 S CA 0.059 58.333 58.200 0.123 0.000 1.007 564 S CB 1.392 64.619 63.200 0.044 0.000 1.165 564 S HN 0.752 nan 8.310 nan 0.000 0.544 565 G N 0.207 109.062 108.800 0.092 0.000 2.333 565 G HA2 -0.174 3.789 3.960 0.005 0.000 0.296 565 G HA3 -0.174 3.789 3.960 0.005 0.000 0.296 565 G C 0.166 175.147 174.900 0.136 0.000 1.059 565 G CA 0.385 45.532 45.100 0.079 0.000 1.050 565 G HN 0.487 nan 8.290 nan 0.000 0.508 566 L N -0.423 120.869 121.223 0.115 0.000 2.362 566 L HA 0.076 4.419 4.340 0.005 0.000 0.204 566 L C 2.817 179.693 176.870 0.011 0.000 1.060 566 L CA 0.830 55.787 54.840 0.195 0.000 0.827 566 L CB -0.816 41.363 42.059 0.201 0.000 1.027 566 L HN 0.288 nan 8.230 nan 0.000 0.474 567 S N 1.268 116.945 115.700 -0.038 0.000 2.434 567 S HA -0.259 4.214 4.470 0.005 0.000 0.250 567 S C 1.581 176.079 174.600 -0.171 0.000 1.102 567 S CA 2.094 60.248 58.200 -0.077 0.000 1.104 567 S CB -0.630 62.527 63.200 -0.071 0.000 0.957 567 S HN 0.502 nan 8.310 nan 0.000 0.456 568 N N 0.259 118.733 118.700 -0.378 0.000 2.430 568 N HA -0.126 4.617 4.740 0.005 0.000 0.186 568 N C -0.156 174.996 175.510 -0.598 0.000 1.032 568 N CA 0.976 53.676 53.050 -0.583 0.000 0.893 568 N CB -0.250 37.676 38.487 -0.934 0.000 0.957 568 N HN 0.559 nan 8.380 nan 0.000 0.442 569 Y N 0.898 121.221 120.300 0.040 0.000 2.631 569 Y HA 0.381 4.933 4.550 0.004 0.000 0.361 569 Y C 0.457 176.381 175.900 0.039 0.000 0.941 569 Y CA -1.203 56.921 58.100 0.040 0.000 1.327 569 Y CB -0.040 38.450 38.460 0.051 0.000 1.299 569 Y HN -0.199 nan 8.280 nan 0.000 0.578 570 I N 1.302 121.929 120.570 0.095 0.000 2.892 570 I HA -0.111 4.062 4.170 0.005 0.000 0.287 570 I C 0.974 177.137 176.117 0.077 0.000 1.205 570 I CA 0.232 61.574 61.300 0.070 0.000 1.409 570 I CB 0.239 38.257 38.000 0.030 0.000 1.367 570 I HN 0.563 nan 8.210 nan 0.000 0.597 571 N N 2.840 121.576 118.700 0.060 0.000 2.708 571 N HA -0.221 4.522 4.740 0.005 0.000 0.249 571 N C -0.257 175.287 175.510 0.056 0.000 1.097 571 N CA 0.819 53.899 53.050 0.049 0.000 0.710 571 N CB -0.641 37.867 38.487 0.035 0.000 1.032 571 N HN 0.644 nan 8.380 nan 0.000 0.551 572 Q N -0.093 119.754 119.800 0.078 0.000 2.365 572 Q HA 0.432 4.775 4.340 0.005 0.000 0.269 572 Q C -2.430 173.610 176.000 0.066 0.000 1.061 572 Q CA -1.716 54.127 55.803 0.067 0.000 0.816 572 Q CB 2.600 31.393 28.738 0.092 0.000 1.325 572 Q HN 0.031 nan 8.270 nan 0.000 0.446 573 P HA -0.052 nan 4.420 nan 0.000 0.268 573 P C -1.066 176.246 177.300 0.020 0.000 1.204 573 P CA 0.112 63.226 63.100 0.023 0.000 0.768 573 P CB 0.364 32.051 31.700 -0.020 0.000 0.842 574 F N 4.214 124.126 119.950 -0.062 0.000 2.404 574 F HA 0.388 4.918 4.527 0.005 0.000 0.358 574 F C -0.267 175.442 175.800 -0.151 0.000 1.120 574 F CA 0.312 58.255 58.000 -0.096 0.000 1.144 574 F CB 0.625 39.579 39.000 -0.078 0.000 1.133 574 F HN 0.382 nan 8.300 nan 0.000 0.495 575 S N 3.005 118.159 115.700 -0.910 0.000 2.562 575 S HA 0.552 5.025 4.470 0.005 0.000 0.274 575 S C -0.570 173.530 174.600 -0.834 0.000 1.160 575 S CA -0.572 57.184 58.200 -0.738 0.000 0.933 575 S CB 1.053 64.036 63.200 -0.362 0.000 1.100 575 S HN 0.854 nan 8.310 nan 0.000 0.468 576 T N -0.004 114.058 114.554 -0.819 0.000 2.948 576 T HA 0.873 5.226 4.350 0.005 0.000 0.285 576 T C -2.847 171.648 174.700 -0.341 0.000 1.019 576 T CA -1.904 59.803 62.100 -0.653 0.000 1.013 576 T CB 0.684 69.025 68.868 -0.877 0.000 1.117 576 T HN 0.442 nan 8.240 nan 0.000 0.533 577 P HA 0.386 nan 4.420 nan 0.000 0.293 577 P C -0.571 176.703 177.300 -0.044 0.000 1.304 577 P CA -0.786 62.263 63.100 -0.086 0.000 0.767 577 P CB 0.332 32.025 31.700 -0.013 0.000 1.247 578 S N -0.474 115.230 115.700 0.005 0.000 2.465 578 S HA 0.221 4.694 4.470 0.005 0.000 0.280 578 S C -0.537 174.128 174.600 0.108 0.000 1.232 578 S CA -0.298 57.932 58.200 0.050 0.000 1.066 578 S CB -1.211 62.022 63.200 0.054 0.000 0.929 578 S HN 0.297 nan 8.310 nan 0.000 0.494 579 C N 4.737 124.138 119.300 0.168 0.000 2.351 579 C HA 0.718 5.181 4.460 0.005 0.000 0.326 579 C C 0.637 175.832 174.990 0.343 0.000 1.272 579 C CA -1.019 58.146 59.018 0.246 0.000 1.650 579 C CB 0.568 28.496 27.740 0.314 0.000 2.257 579 C HN 0.944 nan 8.230 nan 0.000 0.505 580 S N 2.129 118.022 115.700 0.321 0.000 2.654 580 S HA 0.943 5.416 4.470 0.005 0.000 0.283 580 S C -0.818 174.097 174.600 0.524 0.000 1.180 580 S CA -0.414 58.000 58.200 0.357 0.000 1.021 580 S CB 1.265 64.573 63.200 0.181 0.000 1.018 580 S HN 1.065 nan 8.310 nan 0.000 0.532 581 F N -2.051 118.010 119.950 0.185 0.000 2.769 581 F HA 0.767 5.296 4.527 0.005 0.000 0.313 581 F C -0.989 174.929 175.800 0.196 0.000 1.146 581 F CA -0.738 57.396 58.000 0.223 0.000 0.934 581 F CB 0.694 39.883 39.000 0.315 0.000 1.283 581 F HN 0.927 nan 8.300 nan 0.000 0.443 582 S N 0.732 116.536 115.700 0.173 0.000 2.607 582 S HA 0.945 5.418 4.470 0.005 0.000 0.273 582 S C -1.766 172.919 174.600 0.142 0.000 1.148 582 S CA -0.615 57.548 58.200 -0.063 0.000 0.833 582 S CB 2.577 65.729 63.200 -0.080 0.000 1.130 582 S HN 1.985 nan 8.310 nan 0.000 0.470 583 Y N -1.728 118.573 120.300 0.001 0.000 2.662 583 Y HA 0.648 5.201 4.550 0.005 0.000 0.334 583 Y C -1.470 174.397 175.900 -0.054 0.000 1.185 583 Y CA -1.681 56.349 58.100 -0.116 0.000 1.074 583 Y CB 0.142 38.342 38.460 -0.434 0.000 1.330 583 Y HN 0.743 nan 8.280 nan 0.000 0.458 584 I N 3.231 123.947 120.570 0.244 0.000 2.556 584 I HA 0.224 4.397 4.170 0.005 0.000 0.284 584 I C 0.671 176.901 176.117 0.187 0.000 1.114 584 I CA -0.064 61.303 61.300 0.113 0.000 1.418 584 I CB 1.079 39.060 38.000 -0.030 0.000 1.394 584 I HN 0.813 nan 8.210 nan 0.000 0.552 585 T N 1.801 116.402 114.554 0.079 0.000 2.909 585 T HA 0.114 4.467 4.350 0.005 0.000 0.289 585 T C 0.639 175.329 174.700 -0.016 0.000 1.005 585 T CA -0.732 61.406 62.100 0.062 0.000 1.084 585 T CB 1.799 70.647 68.868 -0.034 0.000 0.975 585 T HN 0.609 nan 8.240 nan 0.000 0.509 586 Q N 1.083 120.852 119.800 -0.051 0.000 2.181 586 Q HA -0.001 4.342 4.340 0.005 0.000 0.205 586 Q C 0.692 176.657 176.000 -0.058 0.000 0.980 586 Q CA 1.712 57.474 55.803 -0.069 0.000 0.862 586 Q CB 0.001 28.628 28.738 -0.186 0.000 0.905 586 Q HN 0.909 nan 8.270 nan 0.000 0.429 587 E N 0.000 120.153 120.200 -0.078 0.000 2.725 587 E HA 0.000 4.353 4.350 0.005 0.000 0.291 587 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 587 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440