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_D 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 0.000 174.746 174.700 0.078 0.000 1.109 403 T CA 0.000 62.135 62.100 0.059 0.000 1.349 403 T CB 0.000 68.980 68.868 0.186 0.000 0.612 404 P HA 0.047 nan 4.420 nan 0.000 0.214 404 P C 0.599 177.978 177.300 0.131 0.000 1.162 404 P CA 0.993 64.110 63.100 0.028 0.000 0.879 404 P CB -0.187 31.479 31.700 -0.056 0.000 0.786 405 Y N 0.514 120.766 120.300 -0.079 0.000 2.314 405 Y HA 0.533 5.082 4.550 -0.002 0.000 0.359 405 Y C -0.267 175.567 175.900 -0.109 0.000 1.360 405 Y CA -2.405 55.637 58.100 -0.096 0.000 1.697 405 Y CB -0.875 37.519 38.460 -0.109 0.000 1.630 405 Y HN -0.185 nan 8.280 nan 0.000 0.583 406 D N 1.007 121.264 120.400 -0.238 0.000 2.469 406 D HA 0.358 4.997 4.640 -0.001 0.000 0.251 406 D C -2.225 173.802 176.300 -0.455 0.000 1.173 406 D CA -2.495 51.306 54.000 -0.332 0.000 0.882 406 D CB 1.497 42.179 40.800 -0.198 0.000 1.129 406 D HN 0.296 nan 8.370 nan 0.000 0.549 407 P HA -0.068 nan 4.420 nan 0.000 0.231 407 P C 0.974 178.370 177.300 0.161 0.000 1.158 407 P CA 0.473 63.351 63.100 -0.369 0.000 0.763 407 P CB 0.410 31.845 31.700 -0.441 0.000 0.805 408 L N -1.036 120.237 121.223 0.083 0.000 2.592 408 L HA 0.152 4.491 4.340 -0.001 0.000 0.227 408 L C 0.292 177.337 176.870 0.292 0.000 1.127 408 L CA 0.568 55.522 54.840 0.190 0.000 0.884 408 L CB -0.191 41.852 42.059 -0.026 0.000 1.065 408 L HN -0.107 nan 8.230 nan 0.000 0.457 409 T N 1.524 116.176 114.554 0.163 0.000 2.937 409 T HA 0.520 4.870 4.350 -0.001 0.000 0.297 409 T C -0.468 174.098 174.700 -0.223 0.000 0.991 409 T CA -0.311 61.801 62.100 0.021 0.000 0.990 409 T CB 1.984 70.721 68.868 -0.219 0.000 0.991 409 T HN -0.090 nan 8.240 nan 0.000 0.440 410 L N 4.245 125.326 121.223 -0.238 0.000 2.333 410 L HA 0.842 5.181 4.340 -0.001 0.000 0.280 410 L C -0.643 175.918 176.870 -0.515 0.000 1.004 410 L CA -0.908 53.564 54.840 -0.612 0.000 0.820 410 L CB 1.143 42.709 42.059 -0.820 0.000 1.247 410 L HN 0.713 nan 8.230 nan 0.000 0.416 411 W N 1.652 122.482 121.300 -0.783 0.000 3.163 411 W HA 0.566 5.225 4.660 -0.002 0.000 0.395 411 W C 0.355 176.616 176.519 -0.430 0.000 1.100 411 W CA -0.587 56.422 57.345 -0.561 0.000 1.134 411 W CB 0.335 29.705 29.460 -0.149 0.000 1.496 411 W HN 0.381 nan 8.180 nan 0.000 0.605 412 T N -1.568 113.057 114.554 0.119 0.000 3.054 412 T HA 0.420 4.769 4.350 -0.001 0.000 0.255 412 T C 0.457 175.010 174.700 -0.245 0.000 1.035 412 T CA 0.857 63.017 62.100 0.099 0.000 0.941 412 T CB -0.905 68.079 68.868 0.193 0.000 1.026 412 T HN 1.685 nan 8.240 nan 0.000 0.533 413 T N -1.250 112.698 114.554 -1.011 0.000 0.541 413 T HA -0.059 4.290 4.350 -0.001 0.000 0.774 413 T C -2.394 171.581 174.700 -1.209 0.000 0.992 413 T CA -0.208 61.155 62.100 -1.229 0.000 4.077 413 T CB -1.542 67.126 68.868 -0.333 0.000 2.303 413 T HN 0.072 nan 8.240 nan 0.000 0.398 414 P HA 0.043 nan 4.420 nan 0.000 0.219 414 P C 0.374 177.464 177.300 -0.349 0.000 1.146 414 P CA 2.031 64.728 63.100 -0.671 0.000 0.808 414 P CB -0.105 31.343 31.700 -0.420 0.000 0.779 415 D N 0.045 120.280 120.400 -0.275 0.000 2.621 415 D HA 0.218 4.857 4.640 -0.001 0.000 0.274 415 D C -2.502 173.726 176.300 -0.120 0.000 1.215 415 D CA -2.162 51.742 54.000 -0.160 0.000 0.810 415 D CB 0.554 41.288 40.800 -0.110 0.000 1.248 415 D HN 0.056 nan 8.370 nan 0.000 0.517 416 P HA 0.315 nan 4.420 nan 0.000 0.275 416 P C -2.549 174.729 177.300 -0.038 0.000 1.227 416 P CA -1.129 61.934 63.100 -0.061 0.000 0.781 416 P CB 1.279 32.954 31.700 -0.042 0.000 0.906 417 P HA 0.223 nan 4.420 nan 0.000 0.288 417 P C -2.419 174.876 177.300 -0.008 0.000 1.291 417 P CA -1.253 61.839 63.100 -0.014 0.000 0.766 417 P CB -1.327 30.370 31.700 -0.005 0.000 1.242 418 P HA 0.026 nan 4.420 nan 0.000 0.266 418 P C -0.132 177.173 177.300 0.009 0.000 1.195 418 P CA 0.660 63.760 63.100 0.001 0.000 0.768 418 P CB -0.065 31.636 31.700 0.002 0.000 0.838 419 N N 0.052 118.761 118.700 0.015 0.000 2.142 419 N HA 0.161 4.900 4.740 -0.001 0.000 0.233 419 N C -1.149 174.375 175.510 0.023 0.000 1.335 419 N CA -0.403 52.661 53.050 0.023 0.000 0.837 419 N CB 0.073 38.580 38.487 0.034 0.000 1.238 419 N HN 0.168 nan 8.380 nan 0.000 0.501 420 C N 0.493 119.807 119.300 0.022 0.000 2.609 420 C HA 0.493 4.952 4.460 -0.001 0.000 0.313 420 C C 0.224 175.226 174.990 0.019 0.000 1.175 420 C CA -0.495 58.538 59.018 0.024 0.000 1.434 420 C CB 1.427 29.190 27.740 0.039 0.000 2.005 420 C HN 0.295 nan 8.230 nan 0.000 0.471 421 S N 2.121 117.830 115.700 0.015 0.000 2.560 421 S HA 0.208 4.677 4.470 -0.001 0.000 0.227 421 S C 1.348 175.955 174.600 0.011 0.000 1.280 421 S CA -0.360 57.846 58.200 0.010 0.000 1.260 421 S CB -0.285 62.917 63.200 0.004 0.000 1.002 421 S HN 0.613 nan 8.310 nan 0.000 0.509 422 L N 0.462 121.696 121.223 0.019 0.000 1.924 422 L HA -0.187 4.152 4.340 -0.001 0.000 0.222 422 L C 1.958 178.831 176.870 0.005 0.000 1.081 422 L CA 1.906 56.759 54.840 0.021 0.000 0.780 422 L CB -0.483 41.590 42.059 0.023 0.000 0.891 422 L HN 0.472 nan 8.230 nan 0.000 0.434 423 I N -1.591 118.976 120.570 -0.004 0.000 2.883 423 I HA -0.097 4.072 4.170 -0.001 0.000 0.230 423 I C 1.311 177.425 176.117 -0.006 0.000 1.052 423 I CA 0.409 61.702 61.300 -0.011 0.000 1.434 423 I CB -0.163 37.825 38.000 -0.019 0.000 1.269 423 I HN 0.370 nan 8.210 nan 0.000 0.436 424 Q N 1.309 121.107 119.800 -0.004 0.000 2.194 424 Q HA 0.268 4.607 4.340 -0.001 0.000 0.245 424 Q C -0.336 175.664 176.000 0.000 0.000 0.993 424 Q CA -0.765 55.036 55.803 -0.002 0.000 0.930 424 Q CB 0.950 29.686 28.738 -0.002 0.000 1.238 424 Q HN 0.077 nan 8.270 nan 0.000 0.486 425 E N 0.897 121.097 120.200 0.000 0.000 2.900 425 E HA -0.120 4.229 4.350 -0.001 0.000 0.259 425 E C -0.520 176.082 176.600 0.004 0.000 0.918 425 E CA 0.429 56.830 56.400 0.002 0.000 0.960 425 E CB -0.242 29.459 29.700 0.001 0.000 0.908 425 E HN 0.604 nan 8.360 nan 0.000 0.511 426 L N 4.204 125.431 121.223 0.006 0.000 3.875 426 L HA -0.268 4.071 4.340 -0.001 0.000 0.525 426 L C 0.377 177.252 176.870 0.008 0.000 1.053 426 L CA 1.068 55.913 54.840 0.008 0.000 0.776 426 L CB -0.803 41.260 42.059 0.006 0.000 1.082 426 L HN 0.730 nan 8.230 nan 0.000 0.732 427 D N -0.291 120.115 120.400 0.011 0.000 2.469 427 D HA 0.385 5.024 4.640 -0.001 0.000 0.213 427 D C 0.495 176.807 176.300 0.020 0.000 1.135 427 D CA 0.635 54.642 54.000 0.013 0.000 0.834 427 D CB 0.700 41.506 40.800 0.010 0.000 1.009 427 D HN 0.428 nan 8.370 nan 0.000 0.507 428 A N 0.185 123.018 122.820 0.022 0.000 2.566 428 A HA 0.655 4.974 4.320 -0.001 0.000 0.292 428 A C -1.216 176.375 177.584 0.012 0.000 1.112 428 A CA -0.894 51.158 52.037 0.026 0.000 0.707 428 A CB 1.672 20.703 19.000 0.053 0.000 1.302 428 A HN -0.043 nan 8.150 nan 0.000 0.409 429 K N 1.025 121.422 120.400 -0.005 0.000 2.527 429 K HA 0.380 4.699 4.320 -0.001 0.000 0.240 429 K C -1.472 175.114 176.600 -0.023 0.000 0.989 429 K CA -0.450 55.827 56.287 -0.016 0.000 0.985 429 K CB 1.498 33.977 32.500 -0.035 0.000 1.221 429 K HN 0.472 nan 8.250 nan 0.000 0.458 430 L N 2.997 124.221 121.223 0.003 0.000 2.295 430 L HA 0.188 4.527 4.340 -0.001 0.000 0.288 430 L C -0.667 176.215 176.870 0.020 0.000 1.079 430 L CA 0.523 55.369 54.840 0.010 0.000 0.830 430 L CB 0.745 42.828 42.059 0.040 0.000 1.200 430 L HN 0.406 nan 8.230 nan 0.000 0.438 431 T N 6.558 121.107 114.554 -0.008 0.000 2.781 431 T HA 0.496 4.845 4.350 -0.001 0.000 0.305 431 T C -0.662 174.077 174.700 0.066 0.000 1.001 431 T CA -0.219 61.880 62.100 -0.001 0.000 0.950 431 T CB 0.655 69.486 68.868 -0.061 0.000 0.955 431 T HN 0.406 nan 8.240 nan 0.000 0.471 432 L N 3.496 124.836 121.223 0.194 0.000 2.362 432 L HA 0.843 5.183 4.340 -0.001 0.000 0.271 432 L C -1.009 176.136 176.870 0.457 0.000 1.002 432 L CA -0.581 54.463 54.840 0.340 0.000 0.818 432 L CB 1.698 44.037 42.059 0.467 0.000 1.298 432 L HN 0.797 nan 8.230 nan 0.000 0.420 433 C N 5.549 125.120 119.300 0.451 0.000 2.698 433 C HA 0.797 5.256 4.460 -0.001 0.000 0.309 433 C C -1.363 173.867 174.990 0.400 0.000 1.186 433 C CA -0.808 58.474 59.018 0.440 0.000 1.474 433 C CB 0.982 28.964 27.740 0.404 0.000 2.020 433 C HN 0.821 nan 8.230 nan 0.000 0.474 434 L N 4.800 126.231 121.223 0.348 0.000 2.438 434 L HA 0.542 4.881 4.340 -0.001 0.000 0.270 434 L C -0.309 176.683 176.870 0.203 0.000 0.972 434 L CA -0.074 54.945 54.840 0.298 0.000 0.831 434 L CB 2.396 44.774 42.059 0.531 0.000 1.273 434 L HN 0.612 nan 8.230 nan 0.000 0.405 435 T N 1.959 116.514 114.554 0.002 0.000 2.812 435 T HA 0.274 4.623 4.350 -0.001 0.000 0.282 435 T C -0.516 174.022 174.700 -0.269 0.000 0.990 435 T CA -0.618 61.431 62.100 -0.086 0.000 0.960 435 T CB 1.982 70.801 68.868 -0.081 0.000 0.948 435 T HN 0.383 nan 8.240 nan 0.000 0.438 436 K N 3.103 123.256 120.400 -0.412 0.000 2.267 436 K HA 0.282 4.601 4.320 -0.001 0.000 0.282 436 K C -0.257 176.159 176.600 -0.308 0.000 1.078 436 K CA -0.484 55.504 56.287 -0.498 0.000 0.903 436 K CB 0.225 32.235 32.500 -0.816 0.000 1.111 436 K HN 0.464 nan 8.250 nan 0.000 0.475 437 N N 4.190 122.739 118.700 -0.253 0.000 3.112 437 N HA 0.221 4.960 4.740 -0.001 0.000 0.270 437 N C 0.238 175.651 175.510 -0.163 0.000 1.385 437 N CA 0.699 53.642 53.050 -0.178 0.000 0.986 437 N CB 0.647 39.045 38.487 -0.148 0.000 1.261 437 N HN 0.918 nan 8.380 nan 0.000 0.495 438 G N 1.100 109.802 108.800 -0.163 0.000 2.559 438 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.282 438 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.282 438 G C 0.722 175.536 174.900 -0.142 0.000 1.177 438 G CA 0.268 45.289 45.100 -0.132 0.000 0.960 438 G HN 0.619 nan 8.290 nan 0.000 0.540 439 S N 0.551 116.180 115.700 -0.118 0.000 2.631 439 S HA 0.563 5.032 4.470 -0.001 0.000 0.217 439 S C 0.598 175.123 174.600 -0.125 0.000 0.958 439 S CA 0.575 58.709 58.200 -0.110 0.000 0.920 439 S CB -0.521 62.630 63.200 -0.082 0.000 0.776 439 S HN 0.526 nan 8.310 nan 0.000 0.517 440 I N 0.874 121.343 120.570 -0.169 0.000 2.656 440 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 440 I C -1.006 174.917 176.117 -0.323 0.000 1.144 440 I CA -0.888 60.284 61.300 -0.214 0.000 1.038 440 I CB 2.412 40.312 38.000 -0.165 0.000 1.244 440 I HN -0.209 nan 8.210 nan 0.000 0.420 441 V N 5.321 124.925 119.914 -0.517 0.000 2.532 441 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 441 V C -0.262 175.473 176.094 -0.599 0.000 1.041 441 V CA -0.652 61.273 62.300 -0.626 0.000 0.926 441 V CB 1.845 33.117 31.823 -0.918 0.000 0.992 441 V HN 0.612 nan 8.190 nan 0.000 0.457 442 N N 3.284 121.725 118.700 -0.431 0.000 2.446 442 N HA 0.589 5.328 4.740 -0.001 0.000 0.265 442 N C -0.062 175.213 175.510 -0.392 0.000 0.975 442 N CA -0.055 52.770 53.050 -0.375 0.000 0.928 442 N CB 2.137 40.494 38.487 -0.217 0.000 1.160 442 N HN 0.863 nan 8.380 nan 0.000 0.495 443 G N 0.979 109.367 108.800 -0.687 0.000 2.533 443 G HA2 0.805 4.764 3.960 -0.001 0.000 0.304 443 G HA3 0.805 4.764 3.960 -0.001 0.000 0.304 443 G C -0.783 173.983 174.900 -0.223 0.000 1.263 443 G CA -0.457 44.300 45.100 -0.573 0.000 0.964 443 G HN 0.432 nan 8.290 nan 0.000 0.479 444 I N 0.623 121.346 120.570 0.254 0.000 2.607 444 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 444 I C -0.699 175.643 176.117 0.375 0.000 1.129 444 I CA -1.006 60.492 61.300 0.330 0.000 1.042 444 I CB 2.135 40.244 38.000 0.182 0.000 1.242 444 I HN 0.395 nan 8.210 nan 0.000 0.421 445 V N 4.499 124.602 119.914 0.315 0.000 3.113 445 V HA 0.847 4.966 4.120 -0.001 0.000 0.316 445 V C -0.924 175.210 176.094 0.066 0.000 1.125 445 V CA -0.193 62.168 62.300 0.101 0.000 1.026 445 V CB 2.430 34.127 31.823 -0.210 0.000 1.080 445 V HN 0.812 nan 8.190 nan 0.000 0.444 446 S N 2.886 118.570 115.700 -0.026 0.000 2.583 446 S HA 0.577 5.046 4.470 -0.001 0.000 0.294 446 S C -2.229 172.247 174.600 -0.206 0.000 1.121 446 S CA -0.405 57.719 58.200 -0.128 0.000 0.910 446 S CB 1.259 64.403 63.200 -0.093 0.000 1.102 446 S HN 1.141 nan 8.310 nan 0.000 0.451 447 L N 5.248 126.220 121.223 -0.419 0.000 2.409 447 L HA 0.908 5.247 4.340 -0.001 0.000 0.272 447 L C -1.333 175.313 176.870 -0.374 0.000 0.980 447 L CA -0.480 54.160 54.840 -0.333 0.000 0.826 447 L CB 1.717 43.587 42.059 -0.316 0.000 1.268 447 L HN 0.597 nan 8.230 nan 0.000 0.407 448 V N 4.728 124.530 119.914 -0.186 0.000 2.577 448 V HA 0.873 4.992 4.120 -0.001 0.000 0.303 448 V C 0.142 176.223 176.094 -0.021 0.000 1.042 448 V CA 0.041 62.245 62.300 -0.160 0.000 0.872 448 V CB 1.792 33.520 31.823 -0.159 0.000 0.998 448 V HN 0.929 nan 8.190 nan 0.000 0.423 449 G N 4.449 113.283 108.800 0.058 0.000 2.390 449 G HA2 0.521 4.480 3.960 -0.001 0.000 0.270 449 G HA3 0.521 4.480 3.960 -0.001 0.000 0.270 449 G C 0.173 175.090 174.900 0.027 0.000 1.211 449 G CA 0.291 45.440 45.100 0.082 0.000 0.842 449 G HN 1.392 nan 8.290 nan 0.000 0.519 450 V N 0.624 120.549 119.914 0.018 0.000 5.812 450 V HA 0.537 4.657 4.120 -0.001 0.000 0.138 450 V C 1.132 177.231 176.094 0.008 0.000 1.053 450 V CA -0.413 61.890 62.300 0.005 0.000 1.322 450 V CB -0.390 31.431 31.823 -0.003 0.000 2.412 450 V HN 0.494 nan 8.190 nan 0.000 0.316 451 K N 2.049 122.452 120.400 0.005 0.000 2.079 451 K HA 0.468 4.787 4.320 -0.001 0.000 0.255 451 K C -0.104 176.500 176.600 0.006 0.000 1.114 451 K CA 0.893 57.183 56.287 0.004 0.000 1.056 451 K CB -0.885 31.616 32.500 0.002 0.000 1.176 451 K HN 1.043 nan 8.250 nan 0.000 0.353 452 G N 1.834 110.639 108.800 0.008 0.000 2.349 452 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.294 452 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.294 452 G C -0.444 174.461 174.900 0.009 0.000 1.380 452 G CA -0.847 44.258 45.100 0.007 0.000 0.811 452 G HN 0.430 nan 8.290 nan 0.000 0.519 453 N N -0.760 117.941 118.700 0.003 0.000 2.571 453 N HA 0.032 4.771 4.740 -0.001 0.000 0.189 453 N C 1.831 177.344 175.510 0.005 0.000 1.154 453 N CA 0.480 53.531 53.050 0.002 0.000 0.907 453 N CB -0.216 38.267 38.487 -0.006 0.000 0.977 453 N HN 0.394 nan 8.380 nan 0.000 0.449 454 L N -0.189 121.041 121.223 0.011 0.000 2.610 454 L HA 0.036 4.375 4.340 -0.001 0.000 0.232 454 L C 1.346 178.267 176.870 0.085 0.000 1.149 454 L CA 0.246 55.105 54.840 0.033 0.000 0.872 454 L CB -0.150 41.939 42.059 0.051 0.000 0.992 454 L HN 0.299 nan 8.230 nan 0.000 0.447 455 L N -0.843 120.411 121.223 0.051 0.000 2.298 455 L HA 0.054 4.393 4.340 -0.001 0.000 0.209 455 L C 0.009 176.908 176.870 0.047 0.000 1.084 455 L CA 0.504 55.372 54.840 0.046 0.000 0.816 455 L CB 0.027 42.101 42.059 0.025 0.000 0.967 455 L HN 0.280 nan 8.230 nan 0.000 0.460 456 N N 0.307 119.031 118.700 0.040 0.000 2.569 456 N HA 0.368 5.107 4.740 -0.001 0.000 0.254 456 N C -0.763 174.771 175.510 0.040 0.000 1.004 456 N CA -0.201 52.873 53.050 0.040 0.000 0.904 456 N CB 1.302 39.805 38.487 0.027 0.000 1.165 456 N HN 0.007 nan 8.380 nan 0.000 0.513 457 I N 1.849 122.455 120.570 0.061 0.000 2.598 457 I HA -0.024 4.145 4.170 -0.001 0.000 0.284 457 I C 0.586 176.728 176.117 0.042 0.000 1.140 457 I CA -0.191 61.142 61.300 0.056 0.000 1.420 457 I CB 0.411 38.475 38.000 0.107 0.000 1.387 457 I HN 0.256 nan 8.210 nan 0.000 0.553 458 Q N 3.980 123.793 119.800 0.021 0.000 2.317 458 Q HA 0.130 4.469 4.340 -0.001 0.000 0.229 458 Q C 1.251 177.260 176.000 0.015 0.000 0.984 458 Q CA -0.181 55.631 55.803 0.014 0.000 0.911 458 Q CB 0.913 29.653 28.738 0.002 0.000 1.217 458 Q HN 0.783 nan 8.270 nan 0.000 0.501 459 S N -0.913 114.793 115.700 0.010 0.000 2.507 459 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 459 S C 1.386 175.986 174.600 0.000 0.000 0.988 459 S CA 1.416 59.619 58.200 0.005 0.000 0.944 459 S CB -0.350 62.851 63.200 0.001 0.000 0.762 459 S HN 0.740 nan 8.310 nan 0.000 0.526 460 T N -2.534 112.020 114.554 -0.001 0.000 3.014 460 T HA 0.157 4.506 4.350 -0.001 0.000 0.250 460 T C 0.617 175.314 174.700 -0.005 0.000 1.060 460 T CA -0.023 62.074 62.100 -0.004 0.000 1.040 460 T CB -0.486 68.378 68.868 -0.006 0.000 0.971 460 T HN 0.206 nan 8.240 nan 0.000 0.497 461 T N 3.143 117.694 114.554 -0.004 0.000 2.750 461 T HA 0.256 4.605 4.350 -0.001 0.000 0.286 461 T C 0.832 175.537 174.700 0.008 0.000 0.911 461 T CA 0.138 62.232 62.100 -0.010 0.000 1.130 461 T CB 0.774 69.629 68.868 -0.020 0.000 0.873 461 T HN 0.314 nan 8.240 nan 0.000 0.536 462 T N 2.362 116.920 114.554 0.006 0.000 3.038 462 T HA 0.131 4.480 4.350 -0.001 0.000 0.244 462 T C 0.872 175.596 174.700 0.041 0.000 1.016 462 T CA 0.292 62.407 62.100 0.025 0.000 1.098 462 T CB 0.506 69.381 68.868 0.011 0.000 0.954 462 T HN 0.484 nan 8.240 nan 0.000 0.469 463 T N 1.713 116.273 114.554 0.011 0.000 2.893 463 T HA 0.699 5.048 4.350 -0.001 0.000 0.291 463 T C -1.235 173.437 174.700 -0.047 0.000 1.028 463 T CA -0.491 61.618 62.100 0.015 0.000 0.995 463 T CB 2.557 71.425 68.868 -0.000 0.000 1.051 463 T HN -0.123 nan 8.240 nan 0.000 0.470 464 V N 1.415 121.300 119.914 -0.049 0.000 2.760 464 V HA 0.945 5.064 4.120 -0.001 0.000 0.309 464 V C 0.306 176.470 176.094 0.117 0.000 1.077 464 V CA -0.358 61.835 62.300 -0.178 0.000 0.910 464 V CB 1.916 33.227 31.823 -0.852 0.000 1.008 464 V HN 1.154 nan 8.190 nan 0.000 0.424 465 G N 2.308 111.173 108.800 0.108 0.000 2.634 465 G HA2 0.855 4.814 3.960 -0.001 0.000 0.309 465 G HA3 0.855 4.814 3.960 -0.001 0.000 0.309 465 G C -1.343 173.639 174.900 0.138 0.000 1.299 465 G CA 0.100 45.305 45.100 0.175 0.000 0.798 465 G HN 1.539 nan 8.290 nan 0.000 0.490 466 V N -3.214 116.725 119.914 0.042 0.000 3.204 466 V HA 0.873 4.992 4.120 -0.001 0.000 0.298 466 V C -1.280 174.759 176.094 -0.091 0.000 1.328 466 V CA -1.163 61.186 62.300 0.081 0.000 1.035 466 V CB 1.391 33.331 31.823 0.194 0.000 1.095 466 V HN 1.058 nan 8.190 nan 0.000 0.442 467 H N 1.683 120.780 119.070 0.045 0.000 2.864 467 H HA 0.944 5.500 4.556 -0.001 0.000 0.354 467 H C -0.935 174.376 175.328 -0.029 0.000 1.208 467 H CA -0.923 55.122 56.048 -0.004 0.000 1.191 467 H CB 1.966 31.699 29.762 -0.048 0.000 1.889 467 H HN 0.801 nan 8.280 nan 0.000 0.574 468 L N 1.313 122.583 121.223 0.079 0.000 2.562 468 L HA 0.402 4.741 4.340 -0.001 0.000 0.266 468 L C -1.318 175.445 176.870 -0.178 0.000 0.949 468 L CA -0.787 53.958 54.840 -0.158 0.000 0.879 468 L CB 2.069 44.026 42.059 -0.170 0.000 1.278 468 L HN 0.263 nan 8.230 nan 0.000 0.404 469 V N 3.029 122.735 119.914 -0.345 0.000 2.513 469 V HA 0.590 4.709 4.120 -0.001 0.000 0.299 469 V C -0.572 175.292 176.094 -0.383 0.000 1.035 469 V CA -0.357 61.833 62.300 -0.184 0.000 0.889 469 V CB 1.882 33.642 31.823 -0.105 0.000 0.988 469 V HN 0.387 nan 8.190 nan 0.000 0.440 470 F N 1.536 121.505 119.950 0.032 0.000 2.631 470 F HA 0.635 5.161 4.527 -0.002 0.000 0.328 470 F C 0.150 175.967 175.800 0.028 0.000 1.067 470 F CA -1.283 56.754 58.000 0.061 0.000 0.969 470 F CB 1.203 40.296 39.000 0.155 0.000 1.332 470 F HN 0.633 nan 8.300 nan 0.000 0.490 471 D N -1.448 119.095 120.400 0.238 0.000 2.478 471 D HA 0.207 4.846 4.640 -0.001 0.000 0.263 471 D C 0.354 176.684 176.300 0.050 0.000 1.153 471 D CA -0.669 53.385 54.000 0.090 0.000 1.038 471 D CB 0.165 41.011 40.800 0.076 0.000 1.120 471 D HN 0.731 nan 8.370 nan 0.000 0.564 472 E N -1.186 118.989 120.200 -0.041 0.000 2.526 472 E HA -0.202 4.147 4.350 -0.001 0.000 0.206 472 E C 0.492 177.160 176.600 0.113 0.000 1.139 472 E CA 0.640 57.002 56.400 -0.063 0.000 0.913 472 E CB -0.342 29.322 29.700 -0.059 0.000 0.868 472 E HN 0.286 nan 8.360 nan 0.000 0.564 473 Q N -0.627 119.273 119.800 0.166 0.000 2.140 473 Q HA 0.140 4.479 4.340 -0.001 0.000 0.227 473 Q C 0.971 177.113 176.000 0.238 0.000 0.798 473 Q CA 0.543 56.460 55.803 0.189 0.000 0.987 473 Q CB 1.635 30.458 28.738 0.143 0.000 1.161 473 Q HN 0.496 nan 8.270 nan 0.000 0.480 474 G N 2.080 111.069 108.800 0.315 0.000 2.143 474 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.249 474 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.249 474 G C 0.013 175.166 174.900 0.420 0.000 0.981 474 G CA 0.141 45.427 45.100 0.309 0.000 0.665 474 G HN 0.216 nan 8.290 nan 0.000 0.528 475 R N -0.455 120.265 120.500 0.367 0.000 2.390 475 R HA 0.565 4.904 4.340 -0.001 0.000 0.291 475 R C 0.635 177.137 176.300 0.337 0.000 1.070 475 R CA -0.831 55.464 56.100 0.325 0.000 1.014 475 R CB 1.038 31.453 30.300 0.192 0.000 1.007 475 R HN 0.260 nan 8.270 nan 0.000 0.466 476 L N 3.744 125.098 121.223 0.219 0.000 2.483 476 L HA 0.172 4.511 4.340 -0.001 0.000 0.276 476 L C -0.530 176.231 176.870 -0.182 0.000 1.213 476 L CA 0.628 55.291 54.840 -0.295 0.000 0.843 476 L CB 0.398 42.226 42.059 -0.385 0.000 1.107 476 L HN 0.521 nan 8.230 nan 0.000 0.487 477 I N 3.873 124.272 120.570 -0.286 0.000 2.355 477 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 477 I C 0.027 176.042 176.117 -0.171 0.000 0.999 477 I CA -0.517 60.692 61.300 -0.152 0.000 1.163 477 I CB 1.321 39.251 38.000 -0.117 0.000 1.316 477 I HN 0.705 nan 8.210 nan 0.000 0.454 478 T N 2.432 116.922 114.554 -0.106 0.000 3.364 478 T HA 0.522 4.872 4.350 -0.001 0.000 0.323 478 T C -0.059 174.600 174.700 -0.067 0.000 1.323 478 T CA -0.489 61.556 62.100 -0.090 0.000 1.073 478 T CB -0.276 68.564 68.868 -0.047 0.000 1.150 478 T HN 0.734 nan 8.240 nan 0.000 0.727 479 S N 0.975 116.626 115.700 -0.080 0.000 2.678 479 S HA 0.289 4.758 4.470 -0.001 0.000 0.290 479 S C -0.455 174.100 174.600 -0.076 0.000 1.047 479 S CA -1.148 57.014 58.200 -0.063 0.000 0.851 479 S CB -0.018 63.152 63.200 -0.051 0.000 1.058 479 S HN 0.526 nan 8.310 nan 0.000 0.451 480 T N 4.152 118.666 114.554 -0.066 0.000 2.657 480 T HA 0.094 4.444 4.350 -0.001 0.000 0.245 480 T C -1.222 173.414 174.700 -0.106 0.000 1.021 480 T CA 0.715 62.767 62.100 -0.080 0.000 1.155 480 T CB -0.155 68.673 68.868 -0.067 0.000 1.022 480 T HN 0.662 nan 8.240 nan 0.000 0.477 481 P HA 0.067 nan 4.420 nan 0.000 0.255 481 P C -0.130 177.099 177.300 -0.118 0.000 1.357 481 P CA -0.181 62.803 63.100 -0.194 0.000 0.839 481 P CB -0.092 31.352 31.700 -0.426 0.000 1.356 482 T N 1.290 115.782 114.554 -0.103 0.000 2.736 482 T HA 0.176 4.525 4.350 -0.001 0.000 0.275 482 T C 1.677 176.345 174.700 -0.053 0.000 0.962 482 T CA 0.445 62.485 62.100 -0.099 0.000 1.214 482 T CB 0.729 69.512 68.868 -0.141 0.000 0.904 482 T HN 0.096 nan 8.240 nan 0.000 0.529 483 A N 5.187 128.003 122.820 -0.005 0.000 1.869 483 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 483 A C 1.162 178.742 177.584 -0.007 0.000 1.203 483 A CA 1.069 53.121 52.037 0.026 0.000 0.638 483 A CB -0.658 18.384 19.000 0.069 0.000 0.831 483 A HN 0.775 nan 8.150 nan 0.000 0.450 484 L N 0.569 121.766 121.223 -0.044 0.000 2.514 484 L HA 0.171 4.510 4.340 -0.001 0.000 0.280 484 L C 0.482 177.335 176.870 -0.028 0.000 1.223 484 L CA -0.457 54.363 54.840 -0.033 0.000 0.864 484 L CB 0.507 42.525 42.059 -0.070 0.000 1.118 484 L HN 0.403 nan 8.230 nan 0.000 0.494 485 V N 0.875 120.788 119.914 -0.002 0.000 2.904 485 V HA 0.235 4.354 4.120 -0.001 0.000 0.305 485 V C -1.795 174.302 176.094 0.005 0.000 1.067 485 V CA -1.437 60.863 62.300 -0.001 0.000 1.044 485 V CB 0.572 32.400 31.823 0.009 0.000 1.050 485 V HN 0.586 nan 8.190 nan 0.000 0.475 486 P HA -0.205 nan 4.420 nan 0.000 0.216 486 P C 1.527 178.845 177.300 0.031 0.000 1.154 486 P CA 1.886 64.993 63.100 0.011 0.000 0.865 486 P CB -0.007 31.697 31.700 0.007 0.000 0.789 487 Q N -0.911 118.908 119.800 0.032 0.000 2.451 487 Q HA 0.131 4.470 4.340 -0.001 0.000 0.206 487 Q C 0.747 176.782 176.000 0.057 0.000 0.947 487 Q CA 0.344 56.172 55.803 0.042 0.000 0.937 487 Q CB -0.895 27.862 28.738 0.032 0.000 1.025 487 Q HN 0.054 nan 8.270 nan 0.000 0.511 488 A N 1.612 124.469 122.820 0.062 0.000 2.507 488 A HA 0.224 4.544 4.320 -0.001 0.000 0.235 488 A C -0.043 177.622 177.584 0.135 0.000 1.070 488 A CA -0.075 52.014 52.037 0.088 0.000 0.768 488 A CB 0.241 19.293 19.000 0.085 0.000 1.011 488 A HN 0.313 nan 8.150 nan 0.000 0.502 489 S N 2.056 117.846 115.700 0.149 0.000 2.513 489 S HA 0.495 4.964 4.470 -0.001 0.000 0.276 489 S C -0.702 174.082 174.600 0.307 0.000 1.254 489 S CA -0.159 58.147 58.200 0.177 0.000 1.053 489 S CB 0.313 63.586 63.200 0.121 0.000 0.958 489 S HN 0.681 nan 8.310 nan 0.000 0.491 490 W N 2.436 123.791 121.300 0.092 0.000 3.651 490 W HA 0.480 5.139 4.660 -0.001 0.000 0.322 490 W C -0.473 176.085 176.519 0.065 0.000 1.132 490 W CA -0.423 56.983 57.345 0.102 0.000 1.277 490 W CB 1.023 30.527 29.460 0.073 0.000 1.249 490 W HN 0.927 nan 8.180 nan 0.000 0.448 491 G N 2.992 111.413 108.800 -0.631 0.000 2.335 491 G HA2 0.278 4.238 3.960 -0.001 0.000 0.291 491 G HA3 0.278 4.238 3.960 -0.001 0.000 0.291 491 G C -1.692 172.866 174.900 -0.571 0.000 1.261 491 G CA -0.879 43.903 45.100 -0.530 0.000 0.871 491 G HN 0.338 nan 8.290 nan 0.000 0.491 492 Y N 0.180 120.336 120.300 -0.241 0.000 2.279 492 Y HA 0.509 5.058 4.550 -0.002 0.000 0.350 492 Y C 1.406 177.133 175.900 -0.288 0.000 1.288 492 Y CA 0.212 58.141 58.100 -0.286 0.000 1.547 492 Y CB 0.447 38.806 38.460 -0.169 0.000 1.381 492 Y HN 0.478 nan 8.280 nan 0.000 0.630 493 R N 1.578 121.939 120.500 -0.232 0.000 2.294 493 R HA 0.263 4.602 4.340 -0.001 0.000 0.319 493 R C -1.284 174.961 176.300 -0.092 0.000 0.984 493 R CA -0.579 55.282 56.100 -0.399 0.000 0.861 493 R CB 0.729 30.450 30.300 -0.965 0.000 1.104 493 R HN 0.813 nan 8.270 nan 0.000 0.451 494 Q N 4.062 123.879 119.800 0.029 0.000 2.394 494 Q HA 0.320 4.660 4.340 -0.001 0.000 0.261 494 Q C 0.038 176.095 176.000 0.095 0.000 1.023 494 Q CA 0.210 56.060 55.803 0.078 0.000 0.720 494 Q CB 1.523 30.319 28.738 0.097 0.000 1.241 494 Q HN 0.984 nan 8.270 nan 0.000 0.483 495 G N 2.822 111.665 108.800 0.072 0.000 2.596 495 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.304 495 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.304 495 G C 0.280 175.310 174.900 0.217 0.000 1.189 495 G CA 0.388 45.553 45.100 0.108 0.000 0.986 495 G HN 0.594 nan 8.290 nan 0.000 0.548 496 Q N 0.780 120.721 119.800 0.234 0.000 2.204 496 Q HA 0.497 4.837 4.340 -0.001 0.000 0.209 496 Q C 0.949 177.154 176.000 0.341 0.000 0.861 496 Q CA 0.866 56.862 55.803 0.322 0.000 0.971 496 Q CB 0.829 29.660 28.738 0.155 0.000 1.095 496 Q HN 0.569 nan 8.270 nan 0.000 0.486 497 S N -1.053 114.856 115.700 0.349 0.000 2.851 497 S HA 0.603 5.072 4.470 -0.001 0.000 0.317 497 S C -0.866 173.953 174.600 0.364 0.000 1.144 497 S CA -0.628 57.760 58.200 0.313 0.000 0.862 497 S CB 1.426 64.727 63.200 0.167 0.000 1.259 497 S HN -0.090 nan 8.310 nan 0.000 0.564 498 V N 2.565 122.633 119.914 0.257 0.000 2.364 498 V HA 0.440 4.559 4.120 -0.001 0.000 0.272 498 V C 0.575 176.759 176.094 0.150 0.000 1.036 498 V CA -0.498 61.918 62.300 0.194 0.000 0.880 498 V CB 0.889 32.805 31.823 0.154 0.000 0.991 498 V HN 0.834 nan 8.190 nan 0.000 0.460 499 S N 3.620 119.425 115.700 0.175 0.000 2.558 499 S HA -0.012 4.457 4.470 -0.001 0.000 0.288 499 S C 1.735 176.421 174.600 0.144 0.000 1.318 499 S CA 0.278 58.573 58.200 0.159 0.000 1.056 499 S CB 0.834 64.199 63.200 0.275 0.000 0.853 499 S HN 1.082 nan 8.310 nan 0.000 0.505 500 T N 2.477 117.069 114.554 0.064 0.000 2.881 500 T HA -0.101 4.248 4.350 -0.001 0.000 0.270 500 T C 0.549 175.299 174.700 0.083 0.000 1.068 500 T CA 0.917 63.053 62.100 0.060 0.000 1.131 500 T CB -0.910 67.969 68.868 0.018 0.000 0.871 500 T HN 0.748 nan 8.240 nan 0.000 0.479 501 N N 3.137 121.878 118.700 0.070 0.000 2.411 501 N HA 0.168 4.908 4.740 -0.001 0.000 0.261 501 N C 0.434 176.119 175.510 0.291 0.000 1.248 501 N CA 0.069 53.183 53.050 0.107 0.000 0.885 501 N CB 0.610 39.086 38.487 -0.019 0.000 1.062 501 N HN 0.560 nan 8.380 nan 0.000 0.471 502 T N -1.246 113.446 114.554 0.230 0.000 2.766 502 T HA 0.140 4.489 4.350 -0.001 0.000 0.295 502 T C 0.484 175.409 174.700 0.375 0.000 1.024 502 T CA -0.881 61.363 62.100 0.240 0.000 1.018 502 T CB 0.673 69.635 68.868 0.156 0.000 1.002 502 T HN 0.056 nan 8.240 nan 0.000 0.532 503 V N 2.865 122.902 119.914 0.204 0.000 2.508 503 V HA 0.299 4.418 4.120 -0.001 0.000 0.281 503 V C 1.557 177.775 176.094 0.208 0.000 1.041 503 V CA 0.496 62.877 62.300 0.135 0.000 1.016 503 V CB 0.371 32.157 31.823 -0.061 0.000 0.984 503 V HN 1.271 nan 8.190 nan 0.000 0.478 504 T N 0.650 115.369 114.554 0.275 0.000 3.182 504 T HA 0.021 4.370 4.350 -0.001 0.000 0.244 504 T C 0.887 175.698 174.700 0.184 0.000 0.981 504 T CA 0.129 62.348 62.100 0.199 0.000 1.182 504 T CB -0.127 68.849 68.868 0.179 0.000 1.043 504 T HN 0.585 nan 8.240 nan 0.000 0.424 505 N N 2.440 121.271 118.700 0.218 0.000 3.193 505 N HA 0.224 4.963 4.740 -0.001 0.000 0.312 505 N C 1.156 176.798 175.510 0.220 0.000 1.261 505 N CA 0.203 53.377 53.050 0.207 0.000 1.208 505 N CB 0.296 38.917 38.487 0.223 0.000 1.471 505 N HN 0.576 nan 8.380 nan 0.000 0.548 506 G N 0.313 109.218 108.800 0.174 0.000 2.453 506 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.215 506 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.215 506 G C 1.385 176.390 174.900 0.174 0.000 1.147 506 G CA -0.080 45.112 45.100 0.153 0.000 0.802 506 G HN 0.426 nan 8.290 nan 0.000 0.535 507 L N 1.091 122.408 121.223 0.156 0.000 2.456 507 L HA 0.069 4.408 4.340 -0.001 0.000 0.224 507 L C 2.856 179.751 176.870 0.042 0.000 1.148 507 L CA 0.583 55.464 54.840 0.069 0.000 0.825 507 L CB -0.344 41.775 42.059 0.101 0.000 0.937 507 L HN 0.305 nan 8.230 nan 0.000 0.450 508 G N -0.397 108.493 108.800 0.149 0.000 2.448 508 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 508 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 508 G C 1.082 175.971 174.900 -0.018 0.000 1.135 508 G CA 0.143 45.282 45.100 0.065 0.000 0.784 508 G HN 0.266 nan 8.290 nan 0.000 0.543 509 F N 0.307 120.238 119.950 -0.032 0.000 2.695 509 F HA 0.473 4.999 4.527 -0.002 0.000 0.303 509 F C 1.136 176.923 175.800 -0.021 0.000 1.091 509 F CA -0.335 57.668 58.000 0.004 0.000 1.300 509 F CB 0.166 39.183 39.000 0.029 0.000 1.071 509 F HN -0.070 nan 8.300 nan 0.000 0.578 510 M N 0.962 120.542 119.600 -0.034 0.000 2.314 510 M HA 0.310 4.790 4.480 -0.001 0.000 0.342 510 M C -2.461 173.621 176.300 -0.364 0.000 1.171 510 M CA -2.231 52.864 55.300 -0.341 0.000 1.098 510 M CB 0.469 32.633 32.600 -0.727 0.000 1.559 510 M HN -0.289 nan 8.290 nan 0.000 0.459 511 P HA 0.019 nan 4.420 nan 0.000 0.271 511 P C -0.219 176.967 177.300 -0.190 0.000 1.233 511 P CA -0.089 62.749 63.100 -0.437 0.000 0.764 511 P CB 0.114 31.502 31.700 -0.519 0.000 0.825 512 N N 3.411 122.070 118.700 -0.067 0.000 2.374 512 N HA -0.066 4.674 4.740 -0.001 0.000 0.269 512 N C 1.200 176.674 175.510 -0.059 0.000 1.310 512 N CA 0.282 53.259 53.050 -0.122 0.000 0.877 512 N CB 0.747 39.114 38.487 -0.199 0.000 1.096 512 N HN 0.117 nan 8.380 nan 0.000 0.484 513 V N 1.590 121.518 119.914 0.022 0.000 2.970 513 V HA -0.082 4.037 4.120 -0.001 0.000 0.260 513 V C 1.856 177.962 176.094 0.021 0.000 1.100 513 V CA 1.137 63.500 62.300 0.105 0.000 1.122 513 V CB -0.371 31.574 31.823 0.203 0.000 0.721 513 V HN 0.480 nan 8.190 nan 0.000 0.483 514 S N 1.116 116.784 115.700 -0.054 0.000 2.388 514 S HA 0.197 4.666 4.470 -0.001 0.000 0.223 514 S C 2.275 176.782 174.600 -0.155 0.000 1.034 514 S CA 1.198 59.353 58.200 -0.075 0.000 0.963 514 S CB -0.276 62.878 63.200 -0.075 0.000 0.827 514 S HN 0.794 nan 8.310 nan 0.000 0.481 515 A N 0.745 123.365 122.820 -0.333 0.000 1.898 515 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 515 A C 0.232 177.450 177.584 -0.610 0.000 1.181 515 A CA 1.080 52.733 52.037 -0.640 0.000 0.620 515 A CB -0.429 17.858 19.000 -1.188 0.000 0.819 515 A HN 0.529 nan 8.150 nan 0.000 0.442 516 Y N -0.589 119.734 120.300 0.039 0.000 2.837 516 Y HA 0.419 4.968 4.550 -0.001 0.000 0.356 516 Y C -2.858 173.084 175.900 0.070 0.000 1.035 516 Y CA -3.951 54.196 58.100 0.078 0.000 1.165 516 Y CB -0.194 38.342 38.460 0.126 0.000 1.147 516 Y HN 0.088 nan 8.280 nan 0.000 0.628 517 P HA 0.126 nan 4.420 nan 0.000 0.266 517 P C 0.798 178.165 177.300 0.112 0.000 1.195 517 P CA 0.009 63.170 63.100 0.101 0.000 0.768 517 P CB 1.003 32.740 31.700 0.061 0.000 0.838 518 R N 4.986 125.543 120.500 0.095 0.000 2.083 518 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 518 R C -0.480 175.850 176.300 0.050 0.000 1.137 518 R CA 1.983 58.128 56.100 0.076 0.000 0.951 518 R CB -2.086 28.244 30.300 0.050 0.000 0.851 518 R HN 0.588 nan 8.270 nan 0.000 0.434 519 P HA -0.101 nan 4.420 nan 0.000 0.218 519 P C -0.405 176.912 177.300 0.028 0.000 1.149 519 P CA 1.135 64.250 63.100 0.026 0.000 0.817 519 P CB -0.016 31.696 31.700 0.020 0.000 0.785 520 N N 0.441 119.166 118.700 0.042 0.000 2.645 520 N HA 0.311 5.050 4.740 -0.001 0.000 0.233 520 N C 0.481 176.024 175.510 0.055 0.000 1.058 520 N CA -0.004 53.071 53.050 0.043 0.000 0.942 520 N CB 1.164 39.680 38.487 0.048 0.000 1.210 520 N HN 0.119 nan 8.380 nan 0.000 0.512 521 A N 0.398 123.235 122.820 0.028 0.000 2.358 521 A HA 0.127 4.447 4.320 -0.001 0.000 0.223 521 A C 1.442 179.013 177.584 -0.023 0.000 1.218 521 A CA 0.070 52.112 52.037 0.008 0.000 0.942 521 A CB 0.377 19.371 19.000 -0.010 0.000 1.005 521 A HN 0.340 nan 8.150 nan 0.000 0.514 522 S N 1.132 116.825 115.700 -0.012 0.000 2.605 522 S HA 0.102 4.571 4.470 -0.001 0.000 0.217 522 S C 0.141 174.735 174.600 -0.010 0.000 0.958 522 S CA -0.118 58.068 58.200 -0.023 0.000 0.919 522 S CB -0.004 63.185 63.200 -0.017 0.000 0.780 522 S HN 0.458 nan 8.310 nan 0.000 0.507 523 E N 1.517 121.723 120.200 0.009 0.000 2.290 523 E HA 0.304 4.653 4.350 -0.001 0.000 0.277 523 E C 1.118 177.733 176.600 0.026 0.000 1.035 523 E CA -0.162 56.254 56.400 0.027 0.000 0.873 523 E CB 1.151 30.883 29.700 0.054 0.000 1.029 523 E HN 0.227 nan 8.360 nan 0.000 0.419 524 A N 4.975 127.808 122.820 0.021 0.000 1.940 524 A HA -0.302 4.017 4.320 -0.001 0.000 0.221 524 A C 1.992 179.604 177.584 0.046 0.000 1.190 524 A CA 2.244 54.292 52.037 0.017 0.000 0.647 524 A CB -0.325 18.687 19.000 0.020 0.000 0.821 524 A HN 0.630 nan 8.150 nan 0.000 0.457 525 K N -0.392 120.062 120.400 0.090 0.000 2.147 525 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 525 K C 1.680 178.440 176.600 0.267 0.000 1.049 525 K CA 1.425 57.815 56.287 0.171 0.000 0.936 525 K CB -0.178 32.421 32.500 0.166 0.000 0.722 525 K HN 0.414 nan 8.250 nan 0.000 0.446 526 S N 0.400 116.213 115.700 0.188 0.000 2.603 526 S HA 0.001 4.470 4.470 -0.001 0.000 0.229 526 S C -0.023 174.473 174.600 -0.173 0.000 0.972 526 S CA 0.467 58.749 58.200 0.138 0.000 0.935 526 S CB 0.057 63.309 63.200 0.087 0.000 0.769 526 S HN 0.291 nan 8.310 nan 0.000 0.536 527 Q N 0.138 119.859 119.800 -0.132 0.000 2.359 527 Q HA 0.678 5.017 4.340 -0.001 0.000 0.275 527 Q C -0.683 175.226 176.000 -0.152 0.000 1.082 527 Q CA -0.262 55.378 55.803 -0.271 0.000 0.849 527 Q CB 1.785 30.412 28.738 -0.186 0.000 1.377 527 Q HN 0.252 nan 8.270 nan 0.000 0.452 528 M N 1.614 121.092 119.600 -0.203 0.000 2.150 528 M HA 0.515 4.994 4.480 -0.001 0.000 0.255 528 M C -1.885 174.368 176.300 -0.079 0.000 0.963 528 M CA -0.518 54.761 55.300 -0.034 0.000 1.033 528 M CB 0.995 33.663 32.600 0.114 0.000 2.007 528 M HN 0.425 nan 8.290 nan 0.000 0.462 529 V N 2.861 122.747 119.914 -0.048 0.000 2.769 529 V HA 0.912 5.031 4.120 -0.001 0.000 0.312 529 V C -0.179 175.910 176.094 -0.009 0.000 1.058 529 V CA -0.368 61.897 62.300 -0.057 0.000 0.952 529 V CB 2.018 33.801 31.823 -0.066 0.000 1.019 529 V HN 0.955 nan 8.190 nan 0.000 0.445 530 S N 2.359 118.053 115.700 -0.010 0.000 2.611 530 S HA 0.713 5.183 4.470 -0.001 0.000 0.268 530 S C -1.499 173.098 174.600 -0.004 0.000 1.156 530 S CA -0.753 57.455 58.200 0.014 0.000 0.817 530 S CB 1.666 64.897 63.200 0.051 0.000 1.122 530 S HN 0.721 nan 8.310 nan 0.000 0.466 531 L N 1.725 122.935 121.223 -0.021 0.000 2.272 531 L HA 0.818 5.157 4.340 -0.001 0.000 0.289 531 L C -0.107 176.661 176.870 -0.169 0.000 1.032 531 L CA 0.575 55.354 54.840 -0.102 0.000 0.810 531 L CB 1.300 43.291 42.059 -0.114 0.000 1.205 531 L HN 1.078 nan 8.230 nan 0.000 0.422 532 T N 3.305 117.721 114.554 -0.230 0.000 2.883 532 T HA 0.591 4.940 4.350 -0.001 0.000 0.296 532 T C -1.482 172.980 174.700 -0.398 0.000 1.117 532 T CA -0.340 61.636 62.100 -0.207 0.000 1.006 532 T CB 0.733 69.633 68.868 0.052 0.000 1.191 532 T HN 0.298 nan 8.240 nan 0.000 0.508 533 Y N 2.122 122.423 120.300 0.002 0.000 2.331 533 Y HA 0.561 5.111 4.550 -0.001 0.000 0.338 533 Y C 0.287 176.100 175.900 -0.145 0.000 0.992 533 Y CA -1.207 56.858 58.100 -0.057 0.000 1.121 533 Y CB 1.114 39.544 38.460 -0.051 0.000 1.184 533 Y HN 0.528 nan 8.280 nan 0.000 0.469 534 L N 4.201 125.361 121.223 -0.106 0.000 2.559 534 L HA -0.054 4.285 4.340 -0.001 0.000 0.282 534 L C 0.742 177.490 176.870 -0.203 0.000 1.232 534 L CA 0.678 55.369 54.840 -0.248 0.000 0.885 534 L CB 0.067 41.899 42.059 -0.380 0.000 1.131 534 L HN 0.902 nan 8.230 nan 0.000 0.498 535 Q N 3.131 122.786 119.800 -0.241 0.000 2.284 535 Q HA -0.272 4.067 4.340 -0.001 0.000 0.205 535 Q C 1.076 177.004 176.000 -0.120 0.000 0.682 535 Q CA 1.004 56.699 55.803 -0.180 0.000 1.401 535 Q CB -2.068 26.578 28.738 -0.152 0.000 1.643 535 Q HN 1.387 nan 8.270 nan 0.000 0.717 536 G N 0.456 109.207 108.800 -0.082 0.000 2.148 536 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.254 536 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.254 536 G C -0.302 174.568 174.900 -0.051 0.000 0.981 536 G CA 0.249 45.328 45.100 -0.034 0.000 0.670 536 G HN 0.434 nan 8.290 nan 0.000 0.528 537 D N 0.898 121.266 120.400 -0.053 0.000 2.317 537 D HA 0.434 5.073 4.640 -0.001 0.000 0.252 537 D C 1.973 178.196 176.300 -0.129 0.000 1.174 537 D CA 0.472 54.422 54.000 -0.083 0.000 0.866 537 D CB 0.811 41.569 40.800 -0.070 0.000 1.127 537 D HN 0.263 nan 8.370 nan 0.000 0.467 538 T N -0.020 114.357 114.554 -0.295 0.000 3.098 538 T HA -0.134 4.216 4.350 -0.001 0.000 0.266 538 T C 1.413 175.970 174.700 -0.238 0.000 1.145 538 T CA 1.033 62.768 62.100 -0.607 0.000 1.092 538 T CB -0.240 68.335 68.868 -0.488 0.000 0.908 538 T HN 0.273 nan 8.240 nan 0.000 0.526 539 S N 0.173 115.850 115.700 -0.039 0.000 2.535 539 S HA 0.254 4.723 4.470 -0.001 0.000 0.214 539 S C 0.697 175.417 174.600 0.200 0.000 0.980 539 S CA -0.685 57.562 58.200 0.078 0.000 0.907 539 S CB -0.178 63.053 63.200 0.052 0.000 0.790 539 S HN 0.524 nan 8.310 nan 0.000 0.510 540 K N 3.405 123.923 120.400 0.197 0.000 2.655 540 K HA 0.324 4.643 4.320 -0.001 0.000 0.213 540 K C -2.912 173.809 176.600 0.202 0.000 1.126 540 K CA -2.021 54.320 56.287 0.090 0.000 1.076 540 K CB 0.860 33.147 32.500 -0.355 0.000 1.644 540 K HN 0.332 nan 8.250 nan 0.000 0.523 541 P HA 0.070 nan 4.420 nan 0.000 0.271 541 P C -0.215 177.137 177.300 0.086 0.000 1.216 541 P CA 0.115 63.226 63.100 0.019 0.000 0.771 541 P CB 0.781 32.545 31.700 0.108 0.000 0.864 542 I N -0.449 120.084 120.570 -0.062 0.000 3.458 542 I HA 0.720 4.889 4.170 -0.001 0.000 0.316 542 I C -1.040 175.096 176.117 0.032 0.000 1.202 542 I CA -1.113 60.238 61.300 0.084 0.000 0.929 542 I CB 2.353 40.437 38.000 0.141 0.000 1.340 542 I HN 0.279 nan 8.210 nan 0.000 0.481 543 T N 0.214 114.828 114.554 0.100 0.000 2.879 543 T HA 0.523 4.872 4.350 -0.001 0.000 0.290 543 T C -0.717 174.010 174.700 0.046 0.000 0.993 543 T CA -0.512 61.618 62.100 0.050 0.000 0.975 543 T CB 1.564 70.438 68.868 0.009 0.000 0.981 543 T HN 0.791 nan 8.240 nan 0.000 0.439 544 M N 3.659 123.260 119.600 0.001 0.000 2.157 544 M HA 0.493 4.972 4.480 -0.001 0.000 0.354 544 M C -0.544 175.613 176.300 -0.238 0.000 1.170 544 M CA -0.590 54.578 55.300 -0.220 0.000 1.060 544 M CB 0.958 33.487 32.600 -0.117 0.000 1.615 544 M HN 0.800 nan 8.290 nan 0.000 0.460 545 K N 4.249 124.434 120.400 -0.359 0.000 2.207 545 K HA 0.692 5.011 4.320 -0.001 0.000 0.255 545 K C -2.000 174.324 176.600 -0.460 0.000 0.941 545 K CA -0.746 55.347 56.287 -0.324 0.000 0.825 545 K CB 1.890 34.225 32.500 -0.275 0.000 1.119 545 K HN 0.604 nan 8.250 nan 0.000 0.430 546 V N 2.520 122.134 119.914 -0.499 0.000 2.531 546 V HA 0.617 4.736 4.120 -0.001 0.000 0.301 546 V C -0.816 174.722 176.094 -0.928 0.000 1.034 546 V CA -0.855 60.993 62.300 -0.753 0.000 0.865 546 V CB 1.358 32.762 31.823 -0.699 0.000 0.995 546 V HN 0.937 nan 8.190 nan 0.000 0.424 547 A N 4.737 127.011 122.820 -0.910 0.000 2.350 547 A HA 0.953 5.272 4.320 -0.001 0.000 0.324 547 A C -1.172 175.910 177.584 -0.836 0.000 1.118 547 A CA -0.357 51.185 52.037 -0.824 0.000 0.783 547 A CB 0.875 19.602 19.000 -0.454 0.000 1.236 547 A HN 0.561 nan 8.150 nan 0.000 0.457 548 F N 1.268 121.002 119.950 -0.361 0.000 2.422 548 F HA 0.371 4.897 4.527 -0.002 0.000 0.333 548 F C 0.991 176.706 175.800 -0.142 0.000 1.095 548 F CA -1.153 56.631 58.000 -0.360 0.000 1.038 548 F CB 0.785 39.390 39.000 -0.658 0.000 1.156 548 F HN 0.652 nan 8.300 nan 0.000 0.483 549 N N 0.733 119.510 118.700 0.128 0.000 2.693 549 N HA -0.198 4.541 4.740 -0.001 0.000 0.250 549 N C 1.150 176.708 175.510 0.079 0.000 1.033 549 N CA 0.924 54.061 53.050 0.145 0.000 0.747 549 N CB -1.109 37.505 38.487 0.213 0.000 0.964 549 N HN 0.984 nan 8.380 nan 0.000 0.540 550 G N -0.658 108.156 108.800 0.023 0.000 2.880 550 G HA2 0.258 4.217 3.960 -0.001 0.000 0.209 550 G HA3 0.258 4.217 3.960 -0.001 0.000 0.209 550 G C 0.674 175.585 174.900 0.018 0.000 1.157 550 G CA 0.113 45.213 45.100 -0.000 0.000 0.779 550 G HN 0.487 nan 8.290 nan 0.000 0.539 551 I N 1.722 122.313 120.570 0.036 0.000 2.806 551 I HA 0.222 4.391 4.170 -0.001 0.000 0.272 551 I C 0.077 176.203 176.117 0.014 0.000 1.558 551 I CA -0.345 60.963 61.300 0.014 0.000 0.842 551 I CB 0.499 38.502 38.000 0.005 0.000 1.567 551 I HN 0.120 nan 8.210 nan 0.000 0.561 552 T N -0.116 114.447 114.554 0.016 0.000 2.768 552 T HA 0.545 4.894 4.350 -0.001 0.000 0.268 552 T C 0.086 174.774 174.700 -0.021 0.000 0.969 552 T CA -0.652 61.453 62.100 0.009 0.000 1.008 552 T CB 1.827 70.703 68.868 0.015 0.000 1.371 552 T HN 0.179 nan 8.240 nan 0.000 0.587 553 S N 1.350 117.027 115.700 -0.039 0.000 2.128 553 S HA 0.422 4.892 4.470 -0.001 0.000 0.157 553 S C 0.456 175.024 174.600 -0.054 0.000 1.650 553 S CA -0.707 57.468 58.200 -0.043 0.000 1.269 553 S CB -0.216 62.960 63.200 -0.041 0.000 1.227 553 S HN 0.683 nan 8.310 nan 0.000 0.405 554 L N 0.164 121.358 121.223 -0.048 0.000 3.888 554 L HA -0.340 3.999 4.340 -0.001 0.000 0.362 554 L C 0.909 177.733 176.870 -0.078 0.000 0.963 554 L CA 2.152 56.964 54.840 -0.048 0.000 2.926 554 L CB -1.740 40.297 42.059 -0.036 0.000 0.851 554 L HN 0.488 nan 8.230 nan 0.000 0.728 555 N N -0.512 118.119 118.700 -0.116 0.000 2.210 555 N HA 0.320 5.059 4.740 -0.001 0.000 0.203 555 N C 0.896 176.174 175.510 -0.387 0.000 1.175 555 N CA 0.767 53.707 53.050 -0.183 0.000 0.894 555 N CB 0.520 38.937 38.487 -0.118 0.000 1.041 555 N HN 0.493 nan 8.380 nan 0.000 0.506 556 G N -0.692 107.920 108.800 -0.313 0.000 2.563 556 G HA2 0.421 4.381 3.960 -0.001 0.000 0.283 556 G HA3 0.421 4.381 3.960 -0.001 0.000 0.283 556 G C -1.057 173.542 174.900 -0.500 0.000 1.309 556 G CA 0.006 44.879 45.100 -0.378 0.000 1.022 556 G HN 0.025 nan 8.290 nan 0.000 0.501 557 Y N -1.430 118.950 120.300 0.134 0.000 2.638 557 Y HA 0.665 5.214 4.550 -0.001 0.000 0.339 557 Y C 0.516 176.550 175.900 0.224 0.000 1.084 557 Y CA -0.697 57.472 58.100 0.115 0.000 1.068 557 Y CB 2.228 40.703 38.460 0.025 0.000 1.294 557 Y HN 0.877 nan 8.280 nan 0.000 0.480 558 S N 0.078 115.984 115.700 0.344 0.000 2.661 558 S HA 0.886 5.355 4.470 -0.001 0.000 0.268 558 S C -2.038 172.658 174.600 0.159 0.000 1.162 558 S CA -1.023 57.366 58.200 0.315 0.000 0.817 558 S CB 1.754 65.065 63.200 0.184 0.000 1.141 558 S HN 0.583 nan 8.310 nan 0.000 0.477 559 L N 0.435 121.713 121.223 0.091 0.000 2.526 559 L HA 0.662 5.001 4.340 -0.001 0.000 0.263 559 L C -1.371 175.294 176.870 -0.341 0.000 0.943 559 L CA -0.480 54.247 54.840 -0.187 0.000 0.859 559 L CB 2.798 44.779 42.059 -0.129 0.000 1.313 559 L HN 0.899 nan 8.230 nan 0.000 0.406 560 T N 2.245 116.426 114.554 -0.621 0.000 2.906 560 T HA 0.552 4.901 4.350 -0.001 0.000 0.302 560 T C -0.820 173.408 174.700 -0.787 0.000 1.002 560 T CA -0.360 61.375 62.100 -0.608 0.000 0.988 560 T CB 0.500 69.078 68.868 -0.482 0.000 0.972 560 T HN 0.098 nan 8.240 nan 0.000 0.447 561 F N 3.440 123.072 119.950 -0.529 0.000 2.415 561 F HA 0.658 5.185 4.527 -0.001 0.000 0.348 561 F C 0.452 175.731 175.800 -0.870 0.000 1.119 561 F CA -1.034 56.514 58.000 -0.752 0.000 1.069 561 F CB 1.138 39.681 39.000 -0.763 0.000 1.124 561 F HN 0.120 nan 8.300 nan 0.000 0.472 562 M N 3.959 123.108 119.600 -0.752 0.000 2.204 562 M HA 0.242 4.721 4.480 -0.001 0.000 0.293 562 M C -1.437 174.545 176.300 -0.530 0.000 0.994 562 M CA -0.672 54.313 55.300 -0.524 0.000 0.925 562 M CB 2.085 34.497 32.600 -0.313 0.000 1.577 562 M HN 0.616 nan 8.290 nan 0.000 0.439 563 W N 2.286 123.631 121.300 0.074 0.000 2.349 563 W HA 0.572 5.232 4.660 -0.001 0.000 0.309 563 W C -0.458 176.115 176.519 0.091 0.000 1.083 563 W CA -0.413 57.007 57.345 0.125 0.000 1.224 563 W CB 1.678 31.318 29.460 0.301 0.000 1.256 563 W HN 0.493 nan 8.180 nan 0.000 0.461 564 S N 0.394 116.222 115.700 0.214 0.000 2.568 564 S HA 0.722 5.191 4.470 -0.001 0.000 0.293 564 S C 0.410 175.107 174.600 0.161 0.000 1.089 564 S CA -0.016 58.268 58.200 0.141 0.000 0.945 564 S CB 2.092 65.322 63.200 0.050 0.000 1.077 564 S HN 0.812 nan 8.310 nan 0.000 0.485 565 G N 0.442 109.325 108.800 0.139 0.000 2.131 565 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.201 565 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.201 565 G C 0.391 175.446 174.900 0.259 0.000 1.000 565 G CA 0.120 45.306 45.100 0.144 0.000 0.680 565 G HN 0.556 nan 8.290 nan 0.000 0.514 566 L N 0.458 121.837 121.223 0.261 0.000 2.095 566 L HA 0.018 4.357 4.340 -0.001 0.000 0.204 566 L C 2.903 179.934 176.870 0.267 0.000 1.080 566 L CA 1.550 56.605 54.840 0.358 0.000 0.759 566 L CB -0.783 41.429 42.059 0.254 0.000 0.914 566 L HN 0.396 nan 8.230 nan 0.000 0.439 567 S N 1.989 117.758 115.700 0.115 0.000 2.393 567 S HA -0.281 4.189 4.470 -0.001 0.000 0.235 567 S C 1.328 175.911 174.600 -0.028 0.000 1.061 567 S CA 2.384 60.607 58.200 0.038 0.000 1.129 567 S CB -0.765 62.438 63.200 0.005 0.000 1.011 567 S HN 0.733 nan 8.310 nan 0.000 0.436 568 N N -0.187 118.415 118.700 -0.163 0.000 2.542 568 N HA 0.046 4.785 4.740 -0.001 0.000 0.234 568 N C -0.740 174.430 175.510 -0.566 0.000 1.257 568 N CA 0.163 53.020 53.050 -0.323 0.000 0.883 568 N CB -0.468 37.801 38.487 -0.364 0.000 1.197 568 N HN 0.481 nan 8.380 nan 0.000 0.488 569 Y N -0.107 120.218 120.300 0.043 0.000 2.720 569 Y HA 0.339 4.888 4.550 -0.001 0.000 0.264 569 Y C -0.024 175.902 175.900 0.042 0.000 0.989 569 Y CA -1.405 56.723 58.100 0.047 0.000 1.100 569 Y CB 0.178 38.676 38.460 0.064 0.000 1.196 569 Y HN 0.053 nan 8.280 nan 0.000 0.631 570 I N 1.566 122.207 120.570 0.118 0.000 2.993 570 I HA -0.215 3.954 4.170 -0.001 0.000 0.301 570 I C 0.995 177.162 176.117 0.084 0.000 1.229 570 I CA 0.731 62.079 61.300 0.081 0.000 1.435 570 I CB 0.130 38.154 38.000 0.041 0.000 1.328 570 I HN 0.564 nan 8.210 nan 0.000 0.584 571 N N 3.300 122.039 118.700 0.065 0.000 2.693 571 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 571 N C -0.143 175.402 175.510 0.059 0.000 1.119 571 N CA 0.825 53.907 53.050 0.053 0.000 0.717 571 N CB -0.698 37.813 38.487 0.039 0.000 1.071 571 N HN 0.664 nan 8.380 nan 0.000 0.555 572 Q N 0.029 119.877 119.800 0.080 0.000 2.342 572 Q HA 0.433 4.772 4.340 -0.001 0.000 0.267 572 Q C -2.385 173.656 176.000 0.068 0.000 1.038 572 Q CA -1.751 54.092 55.803 0.068 0.000 0.832 572 Q CB 2.382 31.168 28.738 0.080 0.000 1.323 572 Q HN 0.038 nan 8.270 nan 0.000 0.448 573 P HA -0.068 nan 4.420 nan 0.000 0.267 573 P C -0.920 176.414 177.300 0.057 0.000 1.205 573 P CA 0.044 63.171 63.100 0.045 0.000 0.765 573 P CB 0.330 32.032 31.700 0.003 0.000 0.828 574 F N 3.926 123.837 119.950 -0.065 0.000 2.468 574 F HA 0.298 4.824 4.527 -0.001 0.000 0.356 574 F C 0.182 175.889 175.800 -0.155 0.000 1.167 574 F CA 0.388 58.328 58.000 -0.101 0.000 1.135 574 F CB 0.082 39.033 39.000 -0.080 0.000 1.197 574 F HN 0.184 nan 8.300 nan 0.000 0.569 575 S N 4.193 119.486 115.700 -0.678 0.000 2.547 575 S HA 0.719 5.189 4.470 -0.001 0.000 0.281 575 S C -0.434 173.702 174.600 -0.772 0.000 1.118 575 S CA -0.304 57.505 58.200 -0.652 0.000 0.947 575 S CB 1.193 64.192 63.200 -0.335 0.000 1.053 575 S HN 0.828 nan 8.310 nan 0.000 0.482 576 T N 2.222 116.314 114.554 -0.769 0.000 2.942 576 T HA 0.847 5.197 4.350 -0.001 0.000 0.289 576 T C -2.896 171.593 174.700 -0.353 0.000 1.044 576 T CA -1.808 59.905 62.100 -0.645 0.000 1.023 576 T CB 1.181 69.488 68.868 -0.936 0.000 1.123 576 T HN 0.414 nan 8.240 nan 0.000 0.512 577 P HA 0.472 nan 4.420 nan 0.000 0.317 577 P C -0.676 176.593 177.300 -0.053 0.000 1.307 577 P CA -0.840 62.206 63.100 -0.090 0.000 0.749 577 P CB 0.385 32.080 31.700 -0.008 0.000 1.377 578 S N -0.560 115.140 115.700 0.001 0.000 2.489 578 S HA 0.310 4.779 4.470 -0.001 0.000 0.277 578 S C -0.457 174.205 174.600 0.105 0.000 1.230 578 S CA -0.206 58.020 58.200 0.044 0.000 1.053 578 S CB -0.683 62.544 63.200 0.045 0.000 0.955 578 S HN 0.297 nan 8.310 nan 0.000 0.488 579 C N 3.631 123.033 119.300 0.171 0.000 2.379 579 C HA 0.692 5.151 4.460 -0.001 0.000 0.323 579 C C 0.783 175.973 174.990 0.333 0.000 1.262 579 C CA -1.231 57.934 59.018 0.246 0.000 1.581 579 C CB 0.418 28.348 27.740 0.318 0.000 2.221 579 C HN 0.895 nan 8.230 nan 0.000 0.497 580 S N 2.404 118.275 115.700 0.285 0.000 2.585 580 S HA 0.895 5.364 4.470 -0.001 0.000 0.277 580 S C -0.789 174.055 174.600 0.406 0.000 1.241 580 S CA -0.341 58.024 58.200 0.275 0.000 1.041 580 S CB 0.833 64.115 63.200 0.137 0.000 0.987 580 S HN 1.008 nan 8.310 nan 0.000 0.512 581 F N -1.165 118.884 119.950 0.165 0.000 2.741 581 F HA 0.837 5.363 4.527 -0.002 0.000 0.311 581 F C -0.983 174.902 175.800 0.142 0.000 1.149 581 F CA -0.737 57.376 58.000 0.188 0.000 0.930 581 F CB 0.965 40.133 39.000 0.281 0.000 1.312 581 F HN 0.869 nan 8.300 nan 0.000 0.450 582 S N 0.552 116.312 115.700 0.100 0.000 2.570 582 S HA 0.877 5.347 4.470 -0.001 0.000 0.270 582 S C -1.865 172.756 174.600 0.035 0.000 1.149 582 S CA -0.705 57.391 58.200 -0.173 0.000 0.837 582 S CB 2.194 65.294 63.200 -0.167 0.000 1.124 582 S HN 1.786 nan 8.310 nan 0.000 0.465 583 Y N -1.284 118.948 120.300 -0.113 0.000 2.624 583 Y HA 0.739 5.288 4.550 -0.001 0.000 0.334 583 Y C -1.310 174.502 175.900 -0.147 0.000 1.155 583 Y CA -1.753 56.203 58.100 -0.239 0.000 1.046 583 Y CB 0.267 38.146 38.460 -0.968 0.000 1.316 583 Y HN 0.730 nan 8.280 nan 0.000 0.457 584 I N 2.723 123.410 120.570 0.195 0.000 2.529 584 I HA 0.272 4.441 4.170 -0.001 0.000 0.284 584 I C 0.456 176.642 176.117 0.114 0.000 1.082 584 I CA -0.345 60.994 61.300 0.066 0.000 1.406 584 I CB 1.299 39.290 38.000 -0.015 0.000 1.405 584 I HN 0.802 nan 8.210 nan 0.000 0.548 585 T N 1.654 116.212 114.554 0.007 0.000 2.889 585 T HA 0.109 4.458 4.350 -0.001 0.000 0.291 585 T C 0.594 175.246 174.700 -0.081 0.000 0.995 585 T CA -0.772 61.320 62.100 -0.013 0.000 1.092 585 T CB 1.666 70.487 68.868 -0.078 0.000 0.954 585 T HN 0.605 nan 8.240 nan 0.000 0.506 586 Q N 1.178 120.891 119.800 -0.144 0.000 2.297 586 Q HA -0.060 4.279 4.340 -0.001 0.000 0.208 586 Q C 0.563 176.505 176.000 -0.098 0.000 0.981 586 Q CA 1.659 57.358 55.803 -0.174 0.000 0.876 586 Q CB -0.025 28.485 28.738 -0.379 0.000 0.921 586 Q HN 0.931 nan 8.270 nan 0.000 0.446 587 E N 0.000 120.149 120.200 -0.085 0.000 2.725 587 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 587 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 587 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440