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_E 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 0.000 174.527 174.700 -0.288 0.000 1.109 403 T CA 0.000 61.965 62.100 -0.224 0.000 1.349 403 T CB 0.000 68.783 68.868 -0.141 0.000 0.612 404 P HA 0.113 nan 4.420 nan 0.000 0.218 404 P C 0.055 177.058 177.300 -0.494 0.000 1.149 404 P CA 1.023 63.789 63.100 -0.556 0.000 0.817 404 P CB -0.005 31.173 31.700 -0.870 0.000 0.785 405 Y N -5.446 114.754 120.300 -0.168 0.000 3.518 405 Y HA 0.234 4.780 4.550 -0.007 0.000 0.277 405 Y C -0.567 175.218 175.900 -0.191 0.000 0.882 405 Y CA -1.185 56.822 58.100 -0.156 0.000 1.268 405 Y CB -1.818 36.557 38.460 -0.141 0.000 1.293 405 Y HN -0.214 nan 8.280 nan 0.000 0.664 406 D N 1.986 122.274 120.400 -0.188 0.000 2.872 406 D HA -0.112 4.524 4.640 -0.007 0.000 0.248 406 D C -1.735 174.523 176.300 -0.070 0.000 1.104 406 D CA 0.969 54.894 54.000 -0.125 0.000 0.784 406 D CB 0.164 40.905 40.800 -0.099 0.000 1.036 406 D HN 0.397 nan 8.370 nan 0.000 0.426 407 P HA -0.071 nan 4.420 nan 0.000 0.244 407 P C 1.358 178.826 177.300 0.279 0.000 1.211 407 P CA 0.296 63.241 63.100 -0.258 0.000 0.760 407 P CB -0.010 31.445 31.700 -0.409 0.000 0.961 408 L N -1.191 120.158 121.223 0.211 0.000 2.769 408 L HA 0.245 4.580 4.340 -0.007 0.000 0.240 408 L C 0.212 177.303 176.870 0.368 0.000 1.163 408 L CA 0.229 55.269 54.840 0.334 0.000 0.962 408 L CB 0.092 42.193 42.059 0.071 0.000 1.258 408 L HN -0.169 nan 8.230 nan 0.000 0.513 409 T N 1.326 115.992 114.554 0.187 0.000 2.881 409 T HA 0.539 4.885 4.350 -0.007 0.000 0.291 409 T C -0.457 174.049 174.700 -0.322 0.000 0.990 409 T CA -0.260 61.776 62.100 -0.107 0.000 0.976 409 T CB 2.263 70.974 68.868 -0.261 0.000 0.970 409 T HN -0.065 nan 8.240 nan 0.000 0.438 410 L N 4.538 125.426 121.223 -0.560 0.000 2.329 410 L HA 0.838 5.173 4.340 -0.007 0.000 0.279 410 L C -0.720 175.818 176.870 -0.553 0.000 1.014 410 L CA -0.778 53.562 54.840 -0.834 0.000 0.814 410 L CB 1.367 42.734 42.059 -1.153 0.000 1.257 410 L HN 0.724 nan 8.230 nan 0.000 0.424 411 W N 1.536 122.358 121.300 -0.798 0.000 2.874 411 W HA 0.463 5.118 4.660 -0.008 0.000 0.403 411 W C -0.354 176.138 176.519 -0.045 0.000 1.144 411 W CA -0.806 56.368 57.345 -0.286 0.000 1.175 411 W CB 0.591 30.001 29.460 -0.083 0.000 1.483 411 W HN 0.385 nan 8.180 nan 0.000 0.591 412 T N -1.375 113.286 114.554 0.178 0.000 3.200 412 T HA 0.416 4.761 4.350 -0.007 0.000 0.284 412 T C 0.432 174.899 174.700 -0.388 0.000 1.009 412 T CA 0.541 62.678 62.100 0.062 0.000 0.907 412 T CB -1.034 67.934 68.868 0.167 0.000 1.120 412 T HN 1.758 nan 8.240 nan 0.000 0.534 413 T N -0.512 113.326 114.554 -1.193 0.000 0.541 413 T HA -0.086 4.260 4.350 -0.007 0.000 0.774 413 T C -2.161 171.894 174.700 -1.074 0.000 0.992 413 T CA -0.063 61.084 62.100 -1.588 0.000 4.077 413 T CB -1.561 66.902 68.868 -0.675 0.000 2.303 413 T HN 0.145 nan 8.240 nan 0.000 0.398 414 P HA 0.094 nan 4.420 nan 0.000 0.221 414 P C 0.456 177.627 177.300 -0.216 0.000 1.150 414 P CA 1.821 64.686 63.100 -0.391 0.000 0.800 414 P CB -0.056 31.528 31.700 -0.193 0.000 0.787 415 D N 0.244 120.509 120.400 -0.224 0.000 2.963 415 D HA 0.207 4.843 4.640 -0.007 0.000 0.361 415 D C -2.150 174.076 176.300 -0.123 0.000 1.317 415 D CA -2.099 51.821 54.000 -0.133 0.000 0.832 415 D CB 0.163 40.906 40.800 -0.096 0.000 1.135 415 D HN 0.125 nan 8.370 nan 0.000 0.476 416 P HA 0.251 nan 4.420 nan 0.000 0.272 416 P C -2.619 174.641 177.300 -0.066 0.000 1.223 416 P CA -1.035 62.007 63.100 -0.098 0.000 0.784 416 P CB 1.101 32.746 31.700 -0.091 0.000 0.923 417 P HA 0.317 nan 4.420 nan 0.000 0.279 417 P C -2.507 174.772 177.300 -0.036 0.000 1.282 417 P CA -1.808 61.268 63.100 -0.040 0.000 0.788 417 P CB -1.176 30.504 31.700 -0.033 0.000 1.139 418 P HA 0.037 nan 4.420 nan 0.000 0.264 418 P C -0.413 176.871 177.300 -0.027 0.000 1.193 418 P CA 0.688 63.771 63.100 -0.028 0.000 0.763 418 P CB -0.202 31.484 31.700 -0.023 0.000 0.810 419 N N 0.528 119.211 118.700 -0.029 0.000 2.390 419 N HA 0.196 4.932 4.740 -0.007 0.000 0.259 419 N C -1.282 174.207 175.510 -0.035 0.000 1.395 419 N CA -0.170 52.863 53.050 -0.029 0.000 0.852 419 N CB -0.399 38.073 38.487 -0.026 0.000 1.371 419 N HN 0.142 nan 8.380 nan 0.000 0.491 420 C N -0.313 118.969 119.300 -0.032 0.000 2.698 420 C HA 0.704 5.159 4.460 -0.007 0.000 0.309 420 C C -0.089 174.886 174.990 -0.024 0.000 1.186 420 C CA -0.610 58.389 59.018 -0.031 0.000 1.474 420 C CB 1.723 29.446 27.740 -0.028 0.000 2.020 420 C HN 0.388 nan 8.230 nan 0.000 0.474 421 S N 1.744 117.430 115.700 -0.023 0.000 2.272 421 S HA 0.212 4.677 4.470 -0.007 0.000 0.207 421 S C 1.015 175.605 174.600 -0.017 0.000 1.336 421 S CA -0.339 57.849 58.200 -0.020 0.000 1.259 421 S CB -0.115 63.072 63.200 -0.021 0.000 1.130 421 S HN 0.658 nan 8.310 nan 0.000 0.444 422 L N 0.288 121.502 121.223 -0.014 0.000 2.265 422 L HA 0.020 4.356 4.340 -0.007 0.000 0.215 422 L C 1.272 178.132 176.870 -0.017 0.000 1.117 422 L CA 1.529 56.363 54.840 -0.010 0.000 0.782 422 L CB -0.278 41.773 42.059 -0.012 0.000 0.914 422 L HN 0.552 nan 8.230 nan 0.000 0.441 423 I N -2.971 117.587 120.570 -0.020 0.000 4.505 423 I HA 0.020 4.186 4.170 -0.007 0.000 0.294 423 I C 0.258 176.364 176.117 -0.018 0.000 1.144 423 I CA -0.036 61.252 61.300 -0.021 0.000 1.325 423 I CB 0.717 38.702 38.000 -0.026 0.000 1.663 423 I HN 0.125 nan 8.210 nan 0.000 0.454 424 Q N 1.792 121.582 119.800 -0.017 0.000 2.456 424 Q HA 0.431 4.767 4.340 -0.007 0.000 0.283 424 Q C -0.700 175.291 176.000 -0.015 0.000 1.084 424 Q CA -0.714 55.080 55.803 -0.015 0.000 0.801 424 Q CB 2.204 30.935 28.738 -0.012 0.000 1.434 424 Q HN 0.084 nan 8.270 nan 0.000 0.419 425 E N 2.306 122.498 120.200 -0.014 0.000 2.652 425 E HA -0.060 4.286 4.350 -0.007 0.000 0.255 425 E C -0.352 176.239 176.600 -0.015 0.000 0.952 425 E CA 0.194 56.585 56.400 -0.015 0.000 0.947 425 E CB 0.050 29.741 29.700 -0.014 0.000 0.912 425 E HN 0.629 nan 8.360 nan 0.000 0.489 426 L N 4.162 125.375 121.223 -0.017 0.000 3.795 426 L HA -0.265 4.071 4.340 -0.007 0.000 0.489 426 L C 0.123 176.983 176.870 -0.016 0.000 1.259 426 L CA 0.669 55.499 54.840 -0.017 0.000 0.765 426 L CB -1.398 40.651 42.059 -0.017 0.000 1.519 426 L HN 0.675 nan 8.230 nan 0.000 0.842 427 D N -0.859 119.532 120.400 -0.015 0.000 2.342 427 D HA 0.490 5.126 4.640 -0.007 0.000 0.221 427 D C 0.603 176.897 176.300 -0.009 0.000 1.101 427 D CA 0.714 54.707 54.000 -0.012 0.000 0.837 427 D CB 0.592 41.386 40.800 -0.011 0.000 0.938 427 D HN 0.489 nan 8.370 nan 0.000 0.508 428 A N -0.296 122.515 122.820 -0.014 0.000 2.597 428 A HA 0.557 4.872 4.320 -0.007 0.000 0.292 428 A C -1.477 176.092 177.584 -0.026 0.000 1.057 428 A CA -1.100 50.928 52.037 -0.014 0.000 0.674 428 A CB 1.127 20.124 19.000 -0.005 0.000 1.278 428 A HN -0.017 nan 8.150 nan 0.000 0.416 429 K N 0.612 120.992 120.400 -0.034 0.000 2.265 429 K HA 0.560 4.876 4.320 -0.007 0.000 0.267 429 K C -1.343 175.227 176.600 -0.051 0.000 0.994 429 K CA -0.486 55.775 56.287 -0.043 0.000 0.860 429 K CB 1.928 34.400 32.500 -0.047 0.000 1.099 429 K HN 0.520 nan 8.250 nan 0.000 0.448 430 L N 2.452 123.647 121.223 -0.046 0.000 2.298 430 L HA 0.368 4.704 4.340 -0.007 0.000 0.284 430 L C -0.958 175.898 176.870 -0.024 0.000 1.013 430 L CA 0.190 55.000 54.840 -0.050 0.000 0.824 430 L CB 1.772 43.796 42.059 -0.059 0.000 1.221 430 L HN 0.464 nan 8.230 nan 0.000 0.418 431 T N 6.493 121.039 114.554 -0.012 0.000 2.758 431 T HA 0.648 4.993 4.350 -0.007 0.000 0.285 431 T C -1.099 173.663 174.700 0.103 0.000 0.981 431 T CA -0.167 61.951 62.100 0.030 0.000 0.965 431 T CB 0.956 69.832 68.868 0.012 0.000 0.927 431 T HN 0.501 nan 8.240 nan 0.000 0.448 432 L N 3.775 125.123 121.223 0.209 0.000 2.476 432 L HA 0.699 5.035 4.340 -0.007 0.000 0.269 432 L C -1.244 175.911 176.870 0.474 0.000 0.965 432 L CA -0.534 54.509 54.840 0.338 0.000 0.845 432 L CB 1.556 43.823 42.059 0.346 0.000 1.259 432 L HN 0.815 nan 8.230 nan 0.000 0.403 433 C N 6.378 125.923 119.300 0.409 0.000 2.369 433 C HA 0.763 5.219 4.460 -0.007 0.000 0.322 433 C C -0.896 174.246 174.990 0.254 0.000 1.258 433 C CA -0.729 58.498 59.018 0.347 0.000 1.487 433 C CB 0.227 28.158 27.740 0.319 0.000 2.165 433 C HN 0.808 nan 8.230 nan 0.000 0.483 434 L N 5.828 127.143 121.223 0.152 0.000 2.349 434 L HA 0.518 4.853 4.340 -0.007 0.000 0.278 434 L C -0.010 176.865 176.870 0.009 0.000 0.996 434 L CA 0.037 54.936 54.840 0.098 0.000 0.825 434 L CB 2.113 44.282 42.059 0.183 0.000 1.243 434 L HN 0.615 nan 8.230 nan 0.000 0.412 435 T N 2.459 117.025 114.554 0.019 0.000 2.809 435 T HA 0.207 4.553 4.350 -0.007 0.000 0.284 435 T C -0.316 174.421 174.700 0.061 0.000 0.992 435 T CA -0.587 61.544 62.100 0.053 0.000 0.957 435 T CB 1.560 70.418 68.868 -0.018 0.000 0.942 435 T HN 0.375 nan 8.240 nan 0.000 0.439 436 K N 3.384 123.886 120.400 0.170 0.000 2.338 436 K HA 0.193 4.509 4.320 -0.007 0.000 0.290 436 K C -0.175 176.372 176.600 -0.089 0.000 1.069 436 K CA -0.297 55.970 56.287 -0.035 0.000 0.941 436 K CB 0.148 32.491 32.500 -0.262 0.000 1.023 436 K HN 0.450 nan 8.250 nan 0.000 0.477 437 N N 4.144 122.775 118.700 -0.116 0.000 2.800 437 N HA 0.246 4.982 4.740 -0.007 0.000 0.240 437 N C 0.060 175.504 175.510 -0.110 0.000 1.096 437 N CA 0.697 53.686 53.050 -0.101 0.000 0.877 437 N CB 0.909 39.343 38.487 -0.089 0.000 1.138 437 N HN 0.876 nan 8.380 nan 0.000 0.509 438 G N 1.518 110.250 108.800 -0.113 0.000 2.556 438 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.283 438 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.283 438 G C 0.477 175.303 174.900 -0.122 0.000 1.177 438 G CA 0.184 45.220 45.100 -0.106 0.000 0.978 438 G HN 0.654 nan 8.290 nan 0.000 0.554 439 S N 0.603 116.245 115.700 -0.097 0.000 2.768 439 S HA 0.579 5.045 4.470 -0.007 0.000 0.246 439 S C 0.328 174.873 174.600 -0.091 0.000 1.006 439 S CA 0.342 58.487 58.200 -0.090 0.000 1.075 439 S CB -0.986 62.177 63.200 -0.062 0.000 0.786 439 S HN 0.564 nan 8.310 nan 0.000 0.468 440 I N 0.741 121.232 120.570 -0.132 0.000 2.710 440 I HA 0.284 4.450 4.170 -0.007 0.000 0.290 440 I C -1.017 174.939 176.117 -0.269 0.000 1.318 440 I CA -0.779 60.416 61.300 -0.174 0.000 1.045 440 I CB 2.337 40.267 38.000 -0.116 0.000 1.307 440 I HN -0.200 nan 8.210 nan 0.000 0.424 441 V N 5.647 125.268 119.914 -0.489 0.000 2.481 441 V HA 0.387 4.503 4.120 -0.007 0.000 0.286 441 V C -0.104 175.676 176.094 -0.523 0.000 1.042 441 V CA -0.599 61.383 62.300 -0.530 0.000 0.928 441 V CB 1.795 33.145 31.823 -0.787 0.000 0.986 441 V HN 0.601 nan 8.190 nan 0.000 0.462 442 N N 3.445 121.947 118.700 -0.331 0.000 2.444 442 N HA 0.570 5.306 4.740 -0.007 0.000 0.262 442 N C -0.055 175.255 175.510 -0.333 0.000 0.974 442 N CA -0.015 52.852 53.050 -0.306 0.000 0.933 442 N CB 2.154 40.545 38.487 -0.161 0.000 1.137 442 N HN 0.862 nan 8.380 nan 0.000 0.498 443 G N 1.221 109.653 108.800 -0.613 0.000 2.519 443 G HA2 0.729 4.684 3.960 -0.007 0.000 0.307 443 G HA3 0.729 4.684 3.960 -0.007 0.000 0.307 443 G C -0.744 174.073 174.900 -0.139 0.000 1.266 443 G CA -0.464 44.350 45.100 -0.476 0.000 0.970 443 G HN 0.445 nan 8.290 nan 0.000 0.481 444 I N 1.412 122.141 120.570 0.266 0.000 2.447 444 I HA 0.359 4.525 4.170 -0.007 0.000 0.287 444 I C -0.367 176.021 176.117 0.451 0.000 1.023 444 I CA -0.968 60.556 61.300 0.374 0.000 1.083 444 I CB 1.917 40.053 38.000 0.227 0.000 1.245 444 I HN 0.268 nan 8.210 nan 0.000 0.434 445 V N 5.152 125.353 119.914 0.478 0.000 2.975 445 V HA 0.742 4.857 4.120 -0.007 0.000 0.318 445 V C -0.446 175.757 176.094 0.180 0.000 1.077 445 V CA -0.062 62.385 62.300 0.244 0.000 1.000 445 V CB 2.209 34.029 31.823 -0.005 0.000 1.066 445 V HN 0.778 nan 8.190 nan 0.000 0.452 446 S N 4.139 119.876 115.700 0.061 0.000 2.590 446 S HA 0.551 5.017 4.470 -0.007 0.000 0.286 446 S C -1.908 172.626 174.600 -0.110 0.000 1.147 446 S CA -0.462 57.728 58.200 -0.017 0.000 0.963 446 S CB 1.196 64.402 63.200 0.009 0.000 1.124 446 S HN 0.988 nan 8.310 nan 0.000 0.458 447 L N 5.491 126.567 121.223 -0.245 0.000 2.386 447 L HA 0.965 5.301 4.340 -0.007 0.000 0.271 447 L C -1.407 175.322 176.870 -0.235 0.000 0.993 447 L CA -0.540 54.162 54.840 -0.230 0.000 0.819 447 L CB 1.863 43.745 42.059 -0.293 0.000 1.294 447 L HN 0.559 nan 8.230 nan 0.000 0.414 448 V N 4.371 124.211 119.914 -0.125 0.000 2.668 448 V HA 0.835 4.950 4.120 -0.007 0.000 0.304 448 V C 0.170 176.249 176.094 -0.025 0.000 1.071 448 V CA 0.109 62.342 62.300 -0.111 0.000 0.894 448 V CB 1.813 33.563 31.823 -0.121 0.000 1.008 448 V HN 1.023 nan 8.190 nan 0.000 0.425 449 G N 3.232 112.049 108.800 0.028 0.000 2.527 449 G HA2 0.478 4.434 3.960 -0.007 0.000 0.248 449 G HA3 0.478 4.434 3.960 -0.007 0.000 0.248 449 G C 0.552 175.455 174.900 0.005 0.000 1.231 449 G CA 0.335 45.461 45.100 0.042 0.000 0.838 449 G HN 1.746 nan 8.290 nan 0.000 0.570 450 V N -2.573 117.342 119.914 0.001 0.000 3.400 450 V HA 0.524 4.640 4.120 -0.007 0.000 0.281 450 V C 0.174 176.265 176.094 -0.005 0.000 1.617 450 V CA -0.076 62.220 62.300 -0.007 0.000 1.044 450 V CB -0.470 31.344 31.823 -0.015 0.000 0.858 450 V HN 0.484 nan 8.190 nan 0.000 0.425 451 K N 1.048 121.448 120.400 -0.001 0.000 2.553 451 K HA 0.622 4.938 4.320 -0.007 0.000 0.250 451 K C 0.435 177.035 176.600 -0.001 0.000 0.953 451 K CA -0.054 56.231 56.287 -0.003 0.000 0.800 451 K CB 2.154 34.650 32.500 -0.007 0.000 1.243 451 K HN 0.586 nan 8.250 nan 0.000 0.435 452 G N 2.931 111.731 108.800 0.000 0.000 2.550 452 G HA2 -0.397 3.559 3.960 -0.007 0.000 0.277 452 G HA3 -0.397 3.559 3.960 -0.007 0.000 0.277 452 G C 0.594 175.497 174.900 0.005 0.000 1.190 452 G CA 0.583 45.683 45.100 0.001 0.000 0.971 452 G HN 0.689 nan 8.290 nan 0.000 0.559 453 N N 0.479 119.180 118.700 0.001 0.000 2.334 453 N HA -0.032 4.704 4.740 -0.007 0.000 0.187 453 N C 2.163 177.680 175.510 0.012 0.000 1.016 453 N CA 1.480 54.532 53.050 0.003 0.000 0.879 453 N CB -0.197 38.284 38.487 -0.010 0.000 0.965 453 N HN 0.486 nan 8.380 nan 0.000 0.438 454 L N -0.509 120.722 121.223 0.015 0.000 2.418 454 L HA 0.062 4.397 4.340 -0.007 0.000 0.218 454 L C 1.321 178.240 176.870 0.083 0.000 1.125 454 L CA 0.480 55.349 54.840 0.049 0.000 0.835 454 L CB -0.043 42.039 42.059 0.038 0.000 0.953 454 L HN 0.204 nan 8.230 nan 0.000 0.454 455 L N -0.805 120.446 121.223 0.046 0.000 2.607 455 L HA 0.099 4.435 4.340 -0.007 0.000 0.228 455 L C 0.125 177.019 176.870 0.039 0.000 1.123 455 L CA 0.179 55.041 54.840 0.037 0.000 0.890 455 L CB 0.059 42.128 42.059 0.017 0.000 1.103 455 L HN 0.229 nan 8.230 nan 0.000 0.468 456 N N 0.218 118.946 118.700 0.047 0.000 2.839 456 N HA 0.198 4.934 4.740 -0.007 0.000 0.230 456 N C -0.583 174.958 175.510 0.052 0.000 1.388 456 N CA -0.308 52.769 53.050 0.046 0.000 0.747 456 N CB 0.520 39.024 38.487 0.029 0.000 1.411 456 N HN -0.014 nan 8.380 nan 0.000 0.556 457 I N 1.477 122.095 120.570 0.081 0.000 3.148 457 I HA -0.199 3.967 4.170 -0.007 0.000 0.317 457 I C 1.066 177.213 176.117 0.049 0.000 1.237 457 I CA 0.610 61.958 61.300 0.080 0.000 1.423 457 I CB 0.092 38.175 38.000 0.138 0.000 1.352 457 I HN 0.490 nan 8.210 nan 0.000 0.526 458 Q N 5.011 124.825 119.800 0.025 0.000 2.454 458 Q HA 0.008 4.344 4.340 -0.007 0.000 0.247 458 Q C 1.369 177.377 176.000 0.013 0.000 1.028 458 Q CA 0.661 56.472 55.803 0.014 0.000 0.910 458 Q CB 1.104 29.843 28.738 0.001 0.000 1.276 458 Q HN 0.728 nan 8.270 nan 0.000 0.489 459 S N 0.402 116.106 115.700 0.008 0.000 2.365 459 S HA -0.235 4.231 4.470 -0.007 0.000 0.225 459 S C 1.618 176.216 174.600 -0.004 0.000 1.039 459 S CA 1.928 60.130 58.200 0.002 0.000 1.033 459 S CB -0.986 62.214 63.200 0.000 0.000 0.887 459 S HN 0.840 nan 8.310 nan 0.000 0.447 460 T N -1.558 112.993 114.554 -0.006 0.000 3.054 460 T HA 0.116 4.461 4.350 -0.007 0.000 0.259 460 T C 0.790 175.483 174.700 -0.011 0.000 1.092 460 T CA 0.583 62.678 62.100 -0.009 0.000 1.121 460 T CB -0.933 67.929 68.868 -0.010 0.000 0.912 460 T HN 0.310 nan 8.240 nan 0.000 0.489 461 T N 2.910 117.458 114.554 -0.010 0.000 2.761 461 T HA 0.215 4.561 4.350 -0.007 0.000 0.287 461 T C 0.832 175.527 174.700 -0.008 0.000 0.931 461 T CA 0.229 62.320 62.100 -0.016 0.000 1.164 461 T CB 0.753 69.606 68.868 -0.025 0.000 0.876 461 T HN 0.306 nan 8.240 nan 0.000 0.534 462 T N 2.672 117.221 114.554 -0.009 0.000 2.971 462 T HA 0.152 4.497 4.350 -0.007 0.000 0.252 462 T C 0.665 175.378 174.700 0.022 0.000 1.022 462 T CA 0.205 62.308 62.100 0.006 0.000 0.980 462 T CB 0.558 69.424 68.868 -0.002 0.000 1.044 462 T HN 0.536 nan 8.240 nan 0.000 0.501 463 T N 1.605 116.156 114.554 -0.004 0.000 2.912 463 T HA 0.609 4.954 4.350 -0.007 0.000 0.299 463 T C -1.089 173.570 174.700 -0.067 0.000 1.052 463 T CA -0.495 61.608 62.100 0.004 0.000 0.996 463 T CB 2.594 71.469 68.868 0.011 0.000 1.070 463 T HN -0.174 nan 8.240 nan 0.000 0.465 464 V N 2.214 122.066 119.914 -0.104 0.000 2.409 464 V HA 0.858 4.974 4.120 -0.007 0.000 0.291 464 V C 0.477 176.622 176.094 0.085 0.000 1.020 464 V CA -0.391 61.760 62.300 -0.249 0.000 0.848 464 V CB 1.506 32.703 31.823 -1.044 0.000 0.990 464 V HN 1.099 nan 8.190 nan 0.000 0.430 465 G N 2.861 111.710 108.800 0.082 0.000 2.642 465 G HA2 0.852 4.807 3.960 -0.007 0.000 0.293 465 G HA3 0.852 4.807 3.960 -0.007 0.000 0.293 465 G C -1.201 173.789 174.900 0.150 0.000 1.341 465 G CA -0.496 44.696 45.100 0.152 0.000 0.916 465 G HN 1.208 nan 8.290 nan 0.000 0.474 466 V N -2.043 117.937 119.914 0.109 0.000 3.012 466 V HA 0.863 4.979 4.120 -0.007 0.000 0.307 466 V C -1.444 174.624 176.094 -0.044 0.000 1.166 466 V CA -1.191 61.178 62.300 0.115 0.000 0.974 466 V CB 1.516 33.408 31.823 0.116 0.000 1.040 466 V HN 0.930 nan 8.190 nan 0.000 0.428 467 H N 2.863 121.982 119.070 0.082 0.000 2.865 467 H HA 0.887 5.440 4.556 -0.004 0.000 0.372 467 H C -0.992 174.328 175.328 -0.013 0.000 1.173 467 H CA -0.779 55.309 56.048 0.066 0.000 1.147 467 H CB 2.116 31.885 29.762 0.011 0.000 1.805 467 H HN 0.823 nan 8.280 nan 0.000 0.553 468 L N 2.066 123.349 121.223 0.101 0.000 2.446 468 L HA 0.443 4.779 4.340 -0.007 0.000 0.268 468 L C -1.088 175.668 176.870 -0.189 0.000 0.975 468 L CA -0.902 53.829 54.840 -0.182 0.000 0.848 468 L CB 1.822 43.751 42.059 -0.217 0.000 1.225 468 L HN 0.283 nan 8.230 nan 0.000 0.410 469 V N 3.195 122.937 119.914 -0.288 0.000 2.370 469 V HA 0.467 4.583 4.120 -0.007 0.000 0.283 469 V C -0.247 175.688 176.094 -0.266 0.000 1.023 469 V CA -0.312 61.916 62.300 -0.120 0.000 0.857 469 V CB 1.260 33.055 31.823 -0.046 0.000 0.985 469 V HN 0.345 nan 8.190 nan 0.000 0.443 470 F N 2.661 122.684 119.950 0.122 0.000 2.440 470 F HA 0.594 5.116 4.527 -0.007 0.000 0.328 470 F C 0.559 176.461 175.800 0.169 0.000 1.070 470 F CA -1.123 56.976 58.000 0.166 0.000 1.011 470 F CB 1.009 40.154 39.000 0.240 0.000 1.226 470 F HN 0.643 nan 8.300 nan 0.000 0.491 471 D N -1.056 119.547 120.400 0.338 0.000 2.466 471 D HA 0.152 4.788 4.640 -0.007 0.000 0.262 471 D C 0.717 177.201 176.300 0.307 0.000 1.177 471 D CA -0.591 53.547 54.000 0.230 0.000 1.035 471 D CB 0.055 40.947 40.800 0.154 0.000 1.105 471 D HN 0.729 nan 8.370 nan 0.000 0.551 472 E N -1.163 119.155 120.200 0.197 0.000 2.448 472 E HA -0.299 4.046 4.350 -0.007 0.000 0.203 472 E C 1.037 177.817 176.600 0.301 0.000 1.046 472 E CA 1.185 57.725 56.400 0.235 0.000 0.871 472 E CB -0.416 29.354 29.700 0.116 0.000 0.790 472 E HN 0.530 nan 8.360 nan 0.000 0.545 473 Q N -0.578 119.377 119.800 0.258 0.000 2.246 473 Q HA 0.186 4.521 4.340 -0.007 0.000 0.222 473 Q C 0.846 176.981 176.000 0.226 0.000 0.851 473 Q CA 0.276 56.204 55.803 0.209 0.000 0.945 473 Q CB 1.401 30.237 28.738 0.164 0.000 1.122 473 Q HN 0.491 nan 8.270 nan 0.000 0.508 474 G N 1.691 110.676 108.800 0.308 0.000 2.159 474 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.227 474 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.227 474 G C -0.069 175.116 174.900 0.475 0.000 0.986 474 G CA -0.393 44.899 45.100 0.320 0.000 0.651 474 G HN 0.124 nan 8.290 nan 0.000 0.523 475 R N -0.501 120.238 120.500 0.399 0.000 2.459 475 R HA 0.588 4.923 4.340 -0.007 0.000 0.281 475 R C 0.220 176.702 176.300 0.302 0.000 1.050 475 R CA -0.874 55.438 56.100 0.353 0.000 1.055 475 R CB 1.223 31.647 30.300 0.207 0.000 1.045 475 R HN 0.191 nan 8.270 nan 0.000 0.495 476 L N 3.243 124.580 121.223 0.189 0.000 2.416 476 L HA 0.196 4.532 4.340 -0.007 0.000 0.272 476 L C -0.438 176.360 176.870 -0.119 0.000 1.161 476 L CA 0.541 55.270 54.840 -0.184 0.000 0.845 476 L CB 0.487 42.426 42.059 -0.200 0.000 1.119 476 L HN 0.492 nan 8.230 nan 0.000 0.464 477 I N 4.621 125.073 120.570 -0.197 0.000 2.388 477 I HA 0.126 4.292 4.170 -0.007 0.000 0.281 477 I C 0.619 176.659 176.117 -0.129 0.000 1.046 477 I CA -0.383 60.853 61.300 -0.106 0.000 1.187 477 I CB 0.789 38.744 38.000 -0.074 0.000 1.351 477 I HN 0.701 nan 8.210 nan 0.000 0.472 478 T N 0.669 115.165 114.554 -0.097 0.000 4.354 478 T HA 0.159 4.505 4.350 -0.007 0.000 0.234 478 T C 0.454 175.112 174.700 -0.069 0.000 0.798 478 T CA -0.165 61.882 62.100 -0.090 0.000 0.885 478 T CB -0.596 68.237 68.868 -0.057 0.000 1.350 478 T HN 0.412 nan 8.240 nan 0.000 0.755 479 S N 0.252 115.907 115.700 -0.076 0.000 2.745 479 S HA 0.602 5.067 4.470 -0.007 0.000 0.306 479 S C 0.112 174.671 174.600 -0.068 0.000 1.137 479 S CA -0.943 57.221 58.200 -0.060 0.000 0.900 479 S CB 1.520 64.690 63.200 -0.050 0.000 1.176 479 S HN 0.497 nan 8.310 nan 0.000 0.520 480 T N 3.999 118.516 114.554 -0.061 0.000 2.919 480 T HA 0.265 4.611 4.350 -0.007 0.000 0.302 480 T C -1.563 173.087 174.700 -0.084 0.000 1.031 480 T CA -0.683 61.376 62.100 -0.069 0.000 1.127 480 T CB 0.442 69.274 68.868 -0.061 0.000 0.952 480 T HN 0.451 nan 8.240 nan 0.000 0.540 481 P HA 0.104 nan 4.420 nan 0.000 0.256 481 P C -0.223 177.035 177.300 -0.069 0.000 1.384 481 P CA -0.191 62.828 63.100 -0.136 0.000 0.879 481 P CB -0.139 31.382 31.700 -0.298 0.000 1.403 482 T N 1.230 115.743 114.554 -0.069 0.000 2.817 482 T HA 0.232 4.578 4.350 -0.007 0.000 0.295 482 T C 1.622 176.286 174.700 -0.060 0.000 0.958 482 T CA 0.288 62.343 62.100 -0.074 0.000 1.157 482 T CB 1.169 69.944 68.868 -0.156 0.000 0.898 482 T HN 0.054 nan 8.240 nan 0.000 0.536 483 A N 4.661 127.463 122.820 -0.030 0.000 1.972 483 A HA 0.073 4.389 4.320 -0.007 0.000 0.219 483 A C 1.021 178.564 177.584 -0.069 0.000 1.169 483 A CA 0.861 52.881 52.037 -0.028 0.000 0.635 483 A CB -0.421 18.578 19.000 -0.001 0.000 0.810 483 A HN 0.764 nan 8.150 nan 0.000 0.446 484 L N 1.363 122.513 121.223 -0.122 0.000 2.367 484 L HA 0.262 4.597 4.340 -0.007 0.000 0.275 484 L C 0.395 177.208 176.870 -0.094 0.000 1.129 484 L CA -0.827 53.938 54.840 -0.124 0.000 0.839 484 L CB 1.200 43.137 42.059 -0.204 0.000 1.133 484 L HN 0.287 nan 8.230 nan 0.000 0.453 485 V N 2.127 122.005 119.914 -0.061 0.000 2.924 485 V HA 0.162 4.278 4.120 -0.007 0.000 0.305 485 V C -1.249 174.822 176.094 -0.039 0.000 1.073 485 V CA -1.113 61.160 62.300 -0.045 0.000 1.098 485 V CB 0.251 32.056 31.823 -0.031 0.000 1.000 485 V HN 0.682 nan 8.190 nan 0.000 0.484 486 P HA -0.227 nan 4.420 nan 0.000 0.217 486 P C 1.134 178.432 177.300 -0.004 0.000 1.148 486 P CA 1.874 64.962 63.100 -0.020 0.000 0.828 486 P CB 0.118 31.808 31.700 -0.018 0.000 0.783 487 Q N -0.581 119.217 119.800 -0.004 0.000 2.360 487 Q HA 0.219 4.555 4.340 -0.007 0.000 0.202 487 Q C 0.738 176.745 176.000 0.012 0.000 0.915 487 Q CA 0.049 55.855 55.803 0.005 0.000 0.943 487 Q CB -0.452 28.286 28.738 0.000 0.000 1.064 487 Q HN 0.054 nan 8.270 nan 0.000 0.511 488 A N 1.634 124.460 122.820 0.011 0.000 2.440 488 A HA 0.379 4.694 4.320 -0.007 0.000 0.251 488 A C 0.063 177.688 177.584 0.068 0.000 1.089 488 A CA -0.308 51.742 52.037 0.021 0.000 0.779 488 A CB 0.371 19.373 19.000 0.003 0.000 1.022 488 A HN 0.306 nan 8.150 nan 0.000 0.492 489 S N 2.125 117.862 115.700 0.063 0.000 2.563 489 S HA 0.311 4.777 4.470 -0.007 0.000 0.284 489 S C -0.404 174.338 174.600 0.236 0.000 1.331 489 S CA 0.390 58.645 58.200 0.092 0.000 1.047 489 S CB 0.038 63.247 63.200 0.015 0.000 0.859 489 S HN 0.939 nan 8.310 nan 0.000 0.514 490 W N 1.291 122.593 121.300 0.003 0.000 4.604 490 W HA 0.409 5.065 4.660 -0.006 0.000 0.250 490 W C -0.606 175.924 176.519 0.018 0.000 1.339 490 W CA -0.132 57.233 57.345 0.034 0.000 1.514 490 W CB 0.000 29.472 29.460 0.019 0.000 0.977 490 W HN 1.016 nan 8.180 nan 0.000 0.458 491 G N 3.041 111.530 108.800 -0.518 0.000 2.364 491 G HA2 0.345 4.300 3.960 -0.007 0.000 0.286 491 G HA3 0.345 4.300 3.960 -0.007 0.000 0.286 491 G C -1.751 172.868 174.900 -0.469 0.000 1.241 491 G CA -0.809 43.940 45.100 -0.586 0.000 0.887 491 G HN 0.228 nan 8.290 nan 0.000 0.484 492 Y N 0.832 120.984 120.300 -0.246 0.000 2.457 492 Y HA 0.455 5.001 4.550 -0.006 0.000 0.341 492 Y C 1.448 177.257 175.900 -0.152 0.000 1.240 492 Y CA 0.059 58.029 58.100 -0.216 0.000 1.437 492 Y CB 0.502 38.847 38.460 -0.193 0.000 1.328 492 Y HN 0.520 nan 8.280 nan 0.000 0.588 493 R N 1.797 122.229 120.500 -0.113 0.000 2.340 493 R HA 0.229 4.565 4.340 -0.007 0.000 0.300 493 R C -0.902 175.411 176.300 0.022 0.000 1.069 493 R CA -0.474 55.485 56.100 -0.234 0.000 0.984 493 R CB 0.446 30.251 30.300 -0.824 0.000 1.003 493 R HN 0.690 nan 8.270 nan 0.000 0.459 494 Q N 3.396 123.292 119.800 0.160 0.000 3.300 494 Q HA 0.284 4.620 4.340 -0.007 0.000 0.271 494 Q C -0.185 175.915 176.000 0.166 0.000 0.926 494 Q CA 0.551 56.434 55.803 0.135 0.000 0.788 494 Q CB 1.076 29.891 28.738 0.127 0.000 1.385 494 Q HN 1.011 nan 8.270 nan 0.000 0.424 495 G N 1.390 110.276 108.800 0.144 0.000 2.527 495 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.262 495 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.262 495 G C 0.119 175.218 174.900 0.331 0.000 1.153 495 G CA 0.110 45.310 45.100 0.166 0.000 0.954 495 G HN 0.393 nan 8.290 nan 0.000 0.552 496 Q N 0.815 120.782 119.800 0.278 0.000 2.222 496 Q HA 0.487 4.823 4.340 -0.007 0.000 0.206 496 Q C 0.814 176.911 176.000 0.161 0.000 0.877 496 Q CA 0.909 56.873 55.803 0.268 0.000 0.958 496 Q CB 0.854 29.655 28.738 0.105 0.000 1.075 496 Q HN 0.541 nan 8.270 nan 0.000 0.483 497 S N -0.899 114.978 115.700 0.295 0.000 2.697 497 S HA 0.614 5.079 4.470 -0.007 0.000 0.289 497 S C -0.799 174.013 174.600 0.353 0.000 1.149 497 S CA -0.609 57.703 58.200 0.186 0.000 0.850 497 S CB 1.629 64.887 63.200 0.097 0.000 1.151 497 S HN -0.065 nan 8.310 nan 0.000 0.491 498 V N 2.177 122.227 119.914 0.225 0.000 2.539 498 V HA 0.547 4.662 4.120 -0.007 0.000 0.292 498 V C 0.638 176.802 176.094 0.116 0.000 1.045 498 V CA -0.528 61.908 62.300 0.226 0.000 0.945 498 V CB 1.513 33.418 31.823 0.137 0.000 0.993 498 V HN 0.838 nan 8.190 nan 0.000 0.464 499 S N 1.872 117.621 115.700 0.083 0.000 2.601 499 S HA 0.182 4.648 4.470 -0.007 0.000 0.271 499 S C 1.204 175.796 174.600 -0.013 0.000 1.305 499 S CA 0.143 58.354 58.200 0.020 0.000 1.022 499 S CB 1.173 64.344 63.200 -0.047 0.000 0.940 499 S HN 1.051 nan 8.310 nan 0.000 0.525 500 T N 0.784 115.328 114.554 -0.017 0.000 3.219 500 T HA 0.186 4.532 4.350 -0.007 0.000 0.249 500 T C 0.092 174.774 174.700 -0.030 0.000 1.099 500 T CA -0.198 61.895 62.100 -0.012 0.000 0.988 500 T CB -0.981 67.890 68.868 0.005 0.000 0.999 500 T HN 0.617 nan 8.240 nan 0.000 0.550 501 N N 3.594 122.243 118.700 -0.084 0.000 2.415 501 N HA 0.241 4.977 4.740 -0.007 0.000 0.246 501 N C 0.153 175.646 175.510 -0.027 0.000 1.078 501 N CA -0.493 52.494 53.050 -0.105 0.000 0.942 501 N CB 1.002 39.261 38.487 -0.381 0.000 1.140 501 N HN 0.435 nan 8.380 nan 0.000 0.501 502 T N -0.918 113.648 114.554 0.018 0.000 2.908 502 T HA -0.002 4.344 4.350 -0.007 0.000 0.325 502 T C 0.638 175.396 174.700 0.098 0.000 1.092 502 T CA -0.657 61.464 62.100 0.035 0.000 1.125 502 T CB 0.498 69.401 68.868 0.058 0.000 1.016 502 T HN 0.017 nan 8.240 nan 0.000 0.550 503 V N 4.021 123.946 119.914 0.018 0.000 2.614 503 V HA 0.308 4.424 4.120 -0.007 0.000 0.291 503 V C 1.663 177.874 176.094 0.194 0.000 1.049 503 V CA 0.431 62.763 62.300 0.053 0.000 1.038 503 V CB 0.648 32.428 31.823 -0.071 0.000 0.980 503 V HN 1.275 nan 8.190 nan 0.000 0.481 504 T N -0.096 114.636 114.554 0.298 0.000 3.138 504 T HA -0.002 4.344 4.350 -0.007 0.000 0.245 504 T C 1.041 175.863 174.700 0.202 0.000 0.982 504 T CA 0.330 62.564 62.100 0.223 0.000 1.134 504 T CB -0.173 68.821 68.868 0.209 0.000 1.032 504 T HN 0.607 nan 8.240 nan 0.000 0.442 505 N N 2.322 121.169 118.700 0.245 0.000 2.509 505 N HA 0.174 4.910 4.740 -0.007 0.000 0.239 505 N C 1.602 177.216 175.510 0.173 0.000 1.215 505 N CA 0.435 53.576 53.050 0.152 0.000 0.882 505 N CB -0.411 38.128 38.487 0.088 0.000 1.189 505 N HN 0.561 nan 8.380 nan 0.000 0.490 506 G N 1.071 110.011 108.800 0.233 0.000 2.503 506 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.221 506 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.221 506 G C 1.384 176.349 174.900 0.109 0.000 1.131 506 G CA 0.395 45.656 45.100 0.268 0.000 0.756 506 G HN 0.437 nan 8.290 nan 0.000 0.572 507 L N 0.910 122.134 121.223 0.002 0.000 2.549 507 L HA 0.027 4.362 4.340 -0.007 0.000 0.230 507 L C 2.795 179.555 176.870 -0.184 0.000 1.162 507 L CA 0.525 55.281 54.840 -0.140 0.000 0.834 507 L CB -0.347 41.658 42.059 -0.090 0.000 0.947 507 L HN 0.337 nan 8.230 nan 0.000 0.452 508 G N -1.054 107.610 108.800 -0.227 0.000 2.777 508 G HA2 -0.084 3.871 3.960 -0.007 0.000 0.211 508 G HA3 -0.084 3.871 3.960 -0.007 0.000 0.211 508 G C 0.997 175.577 174.900 -0.533 0.000 1.149 508 G CA -0.019 44.829 45.100 -0.420 0.000 0.785 508 G HN 0.298 nan 8.290 nan 0.000 0.536 509 F N -0.124 119.791 119.950 -0.060 0.000 2.706 509 F HA 0.483 5.005 4.527 -0.008 0.000 0.308 509 F C 0.939 176.743 175.800 0.007 0.000 1.095 509 F CA -0.483 57.507 58.000 -0.016 0.000 1.244 509 F CB 0.270 39.261 39.000 -0.016 0.000 1.063 509 F HN -0.098 nan 8.300 nan 0.000 0.582 510 M N 1.856 121.425 119.600 -0.052 0.000 2.211 510 M HA 0.284 4.760 4.480 -0.007 0.000 0.356 510 M C -2.458 173.740 176.300 -0.169 0.000 1.216 510 M CA -2.706 52.421 55.300 -0.287 0.000 1.134 510 M CB 0.022 32.148 32.600 -0.790 0.000 1.564 510 M HN -0.264 nan 8.290 nan 0.000 0.463 511 P HA -0.011 nan 4.420 nan 0.000 0.267 511 P C -0.141 177.226 177.300 0.113 0.000 1.205 511 P CA -0.029 62.967 63.100 -0.173 0.000 0.765 511 P CB 0.259 31.702 31.700 -0.429 0.000 0.828 512 N N 3.301 122.114 118.700 0.189 0.000 2.416 512 N HA -0.027 4.709 4.740 -0.007 0.000 0.271 512 N C 1.296 176.839 175.510 0.055 0.000 1.245 512 N CA 0.063 53.151 53.050 0.063 0.000 0.940 512 N CB 0.692 39.150 38.487 -0.048 0.000 1.175 512 N HN 0.123 nan 8.380 nan 0.000 0.483 513 V N 2.338 122.350 119.914 0.164 0.000 2.343 513 V HA -0.174 3.941 4.120 -0.007 0.000 0.247 513 V C 2.264 178.374 176.094 0.027 0.000 1.051 513 V CA 2.007 64.395 62.300 0.147 0.000 1.036 513 V CB -1.151 30.779 31.823 0.179 0.000 0.654 513 V HN 0.632 nan 8.190 nan 0.000 0.451 514 S N 0.636 116.336 115.700 -0.001 0.000 2.440 514 S HA -0.127 4.339 4.470 -0.007 0.000 0.240 514 S C 1.846 176.382 174.600 -0.106 0.000 1.014 514 S CA 1.885 60.064 58.200 -0.036 0.000 0.980 514 S CB -0.468 62.713 63.200 -0.032 0.000 0.775 514 S HN 1.059 nan 8.310 nan 0.000 0.499 515 A N -0.759 121.921 122.820 -0.233 0.000 1.993 515 A HA 0.390 4.705 4.320 -0.007 0.000 0.207 515 A C 0.042 177.313 177.584 -0.522 0.000 1.224 515 A CA 0.084 51.833 52.037 -0.479 0.000 0.749 515 A CB 0.062 18.570 19.000 -0.821 0.000 0.884 515 A HN 0.539 nan 8.150 nan 0.000 0.467 516 Y N 0.236 120.601 120.300 0.109 0.000 2.837 516 Y HA 0.415 4.960 4.550 -0.008 0.000 0.356 516 Y C -2.897 173.063 175.900 0.101 0.000 1.035 516 Y CA -3.868 54.313 58.100 0.135 0.000 1.165 516 Y CB -0.256 38.334 38.460 0.215 0.000 1.147 516 Y HN 0.104 nan 8.280 nan 0.000 0.628 517 P HA 0.096 nan 4.420 nan 0.000 0.266 517 P C 0.785 178.144 177.300 0.098 0.000 1.195 517 P CA 0.123 63.279 63.100 0.094 0.000 0.768 517 P CB 0.945 32.679 31.700 0.057 0.000 0.838 518 R N 4.848 125.386 120.500 0.063 0.000 2.103 518 R HA -0.133 4.203 4.340 -0.007 0.000 0.242 518 R C -0.536 175.785 176.300 0.035 0.000 1.142 518 R CA 1.924 58.050 56.100 0.043 0.000 0.960 518 R CB -1.797 28.504 30.300 0.001 0.000 0.858 518 R HN 0.603 nan 8.270 nan 0.000 0.439 519 P HA 0.009 nan 4.420 nan 0.000 0.245 519 P C -0.483 176.831 177.300 0.023 0.000 1.212 519 P CA 0.967 64.078 63.100 0.018 0.000 0.774 519 P CB 0.158 31.864 31.700 0.011 0.000 0.999 520 N N 0.220 118.944 118.700 0.040 0.000 2.270 520 N HA 0.178 4.914 4.740 -0.007 0.000 0.198 520 N C 1.662 177.194 175.510 0.037 0.000 1.117 520 N CA 0.264 53.339 53.050 0.041 0.000 0.845 520 N CB -0.467 38.054 38.487 0.056 0.000 0.980 520 N HN -0.007 nan 8.380 nan 0.000 0.486 521 A N 0.165 123.002 122.820 0.029 0.000 2.054 521 A HA -0.237 4.079 4.320 -0.007 0.000 0.223 521 A C 2.118 179.683 177.584 -0.032 0.000 1.169 521 A CA 1.858 53.894 52.037 -0.002 0.000 0.655 521 A CB -0.655 18.341 19.000 -0.007 0.000 0.812 521 A HN 0.282 nan 8.150 nan 0.000 0.462 522 S N -0.132 115.556 115.700 -0.019 0.000 2.522 522 S HA 0.009 4.475 4.470 -0.007 0.000 0.227 522 S C 0.550 175.135 174.600 -0.026 0.000 0.986 522 S CA 0.113 58.296 58.200 -0.028 0.000 0.929 522 S CB -0.102 63.087 63.200 -0.018 0.000 0.769 522 S HN 0.597 nan 8.310 nan 0.000 0.529 523 E N 1.158 121.353 120.200 -0.009 0.000 2.373 523 E HA 0.254 4.600 4.350 -0.007 0.000 0.267 523 E C 1.180 177.772 176.600 -0.014 0.000 1.032 523 E CA 0.043 56.445 56.400 0.002 0.000 0.889 523 E CB 0.619 30.339 29.700 0.032 0.000 0.984 523 E HN 0.195 nan 8.360 nan 0.000 0.425 524 A N 3.987 126.801 122.820 -0.010 0.000 1.883 524 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 524 A C 1.960 179.538 177.584 -0.009 0.000 1.186 524 A CA 2.013 54.037 52.037 -0.022 0.000 0.624 524 A CB -0.312 18.684 19.000 -0.008 0.000 0.822 524 A HN 0.615 nan 8.150 nan 0.000 0.444 525 K N -0.233 120.196 120.400 0.050 0.000 2.280 525 K HA -0.045 4.270 4.320 -0.007 0.000 0.202 525 K C 1.235 177.965 176.600 0.216 0.000 1.047 525 K CA 1.328 57.696 56.287 0.135 0.000 0.942 525 K CB -0.135 32.457 32.500 0.152 0.000 0.739 525 K HN 0.383 nan 8.250 nan 0.000 0.457 526 S N 0.893 116.658 115.700 0.108 0.000 2.631 526 S HA 0.007 4.472 4.470 -0.007 0.000 0.217 526 S C -0.403 173.906 174.600 -0.484 0.000 0.958 526 S CA -0.148 58.079 58.200 0.045 0.000 0.920 526 S CB 0.047 63.307 63.200 0.099 0.000 0.776 526 S HN 0.444 nan 8.310 nan 0.000 0.517 527 Q N 0.015 119.527 119.800 -0.480 0.000 2.416 527 Q HA 0.637 4.972 4.340 -0.007 0.000 0.281 527 Q C -1.149 174.564 176.000 -0.478 0.000 1.067 527 Q CA -0.844 54.556 55.803 -0.672 0.000 0.809 527 Q CB 1.661 30.153 28.738 -0.410 0.000 1.418 527 Q HN 0.187 nan 8.270 nan 0.000 0.411 528 M N 2.650 121.955 119.600 -0.492 0.000 2.085 528 M HA 0.421 4.897 4.480 -0.007 0.000 0.309 528 M C -1.827 174.366 176.300 -0.177 0.000 0.947 528 M CA -0.739 54.438 55.300 -0.204 0.000 0.918 528 M CB 1.675 34.252 32.600 -0.038 0.000 1.504 528 M HN 0.603 nan 8.290 nan 0.000 0.420 529 V N 2.761 122.604 119.914 -0.118 0.000 2.398 529 V HA 0.712 4.828 4.120 -0.007 0.000 0.286 529 V C -0.171 175.894 176.094 -0.048 0.000 1.026 529 V CA -0.531 61.705 62.300 -0.106 0.000 0.868 529 V CB 1.231 32.995 31.823 -0.099 0.000 0.982 529 V HN 0.879 nan 8.190 nan 0.000 0.443 530 S N 3.639 119.313 115.700 -0.044 0.000 2.599 530 S HA 0.748 5.214 4.470 -0.007 0.000 0.287 530 S C -0.959 173.634 174.600 -0.012 0.000 1.105 530 S CA -0.581 57.618 58.200 -0.001 0.000 0.899 530 S CB 2.062 65.289 63.200 0.045 0.000 1.100 530 S HN 0.692 nan 8.310 nan 0.000 0.482 531 L N 2.193 123.410 121.223 -0.009 0.000 2.275 531 L HA 0.745 5.081 4.340 -0.007 0.000 0.288 531 L C 0.164 176.971 176.870 -0.104 0.000 1.046 531 L CA 0.755 55.553 54.840 -0.071 0.000 0.805 531 L CB 1.135 43.150 42.059 -0.073 0.000 1.193 531 L HN 0.765 nan 8.230 nan 0.000 0.426 532 T N 3.100 117.534 114.554 -0.200 0.000 2.669 532 T HA 0.635 4.981 4.350 -0.007 0.000 0.283 532 T C -1.752 172.646 174.700 -0.504 0.000 1.019 532 T CA -0.333 61.674 62.100 -0.155 0.000 1.039 532 T CB 0.749 69.700 68.868 0.138 0.000 1.374 532 T HN 0.308 nan 8.240 nan 0.000 0.523 533 Y N 0.763 121.091 120.300 0.047 0.000 2.373 533 Y HA 0.592 5.137 4.550 -0.007 0.000 0.336 533 Y C -0.277 175.548 175.900 -0.124 0.000 0.979 533 Y CA -1.119 56.961 58.100 -0.033 0.000 1.080 533 Y CB 1.372 39.806 38.460 -0.044 0.000 1.190 533 Y HN 0.500 nan 8.280 nan 0.000 0.446 534 L N 4.502 125.662 121.223 -0.105 0.000 2.559 534 L HA 0.042 4.377 4.340 -0.007 0.000 0.274 534 L C 0.633 177.367 176.870 -0.226 0.000 1.205 534 L CA 0.838 55.520 54.840 -0.262 0.000 0.907 534 L CB 0.008 41.826 42.059 -0.401 0.000 1.153 534 L HN 0.889 nan 8.230 nan 0.000 0.490 535 Q N 3.150 122.790 119.800 -0.266 0.000 2.406 535 Q HA -0.249 4.087 4.340 -0.007 0.000 0.236 535 Q C 1.037 176.964 176.000 -0.122 0.000 0.799 535 Q CA 0.802 56.487 55.803 -0.197 0.000 1.286 535 Q CB -2.225 26.411 28.738 -0.170 0.000 1.615 535 Q HN 1.308 nan 8.270 nan 0.000 0.621 536 G N 0.488 109.241 108.800 -0.077 0.000 2.153 536 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.252 536 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.252 536 G C -0.353 174.515 174.900 -0.054 0.000 0.994 536 G CA 0.281 45.367 45.100 -0.023 0.000 0.698 536 G HN 0.438 nan 8.290 nan 0.000 0.521 537 D N 0.591 120.966 120.400 -0.042 0.000 2.280 537 D HA 0.446 5.082 4.640 -0.007 0.000 0.243 537 D C 1.984 178.254 176.300 -0.049 0.000 1.129 537 D CA 0.387 54.344 54.000 -0.071 0.000 0.848 537 D CB 0.837 41.590 40.800 -0.079 0.000 1.107 537 D HN 0.230 nan 8.370 nan 0.000 0.471 538 T N -0.102 114.316 114.554 -0.227 0.000 3.025 538 T HA -0.147 4.199 4.350 -0.007 0.000 0.270 538 T C 1.402 176.137 174.700 0.057 0.000 1.126 538 T CA 1.092 62.975 62.100 -0.360 0.000 1.105 538 T CB -0.196 68.448 68.868 -0.374 0.000 0.884 538 T HN 0.271 nan 8.240 nan 0.000 0.522 539 S N 0.121 115.857 115.700 0.059 0.000 2.577 539 S HA 0.306 4.771 4.470 -0.007 0.000 0.219 539 S C 0.505 175.180 174.600 0.126 0.000 0.962 539 S CA -0.756 57.502 58.200 0.098 0.000 0.921 539 S CB -0.194 63.036 63.200 0.051 0.000 0.789 539 S HN 0.550 nan 8.310 nan 0.000 0.497 540 K N 2.718 123.176 120.400 0.097 0.000 3.146 540 K HA 0.314 4.629 4.320 -0.007 0.000 0.168 540 K C -3.056 173.504 176.600 -0.066 0.000 1.075 540 K CA -1.698 54.486 56.287 -0.171 0.000 0.843 540 K CB 1.418 33.535 32.500 -0.639 0.000 1.002 540 K HN 0.274 nan 8.250 nan 0.000 0.597 541 P HA 0.101 nan 4.420 nan 0.000 0.268 541 P C -0.213 177.101 177.300 0.023 0.000 1.205 541 P CA 0.088 63.098 63.100 -0.149 0.000 0.771 541 P CB 0.836 32.480 31.700 -0.093 0.000 0.858 542 I N -1.220 119.301 120.570 -0.082 0.000 3.279 542 I HA 0.675 4.841 4.170 -0.007 0.000 0.315 542 I C -0.791 175.354 176.117 0.046 0.000 1.225 542 I CA -1.128 60.233 61.300 0.102 0.000 0.947 542 I CB 2.312 40.459 38.000 0.244 0.000 1.293 542 I HN 0.256 nan 8.210 nan 0.000 0.468 543 T N 0.349 114.961 114.554 0.097 0.000 2.841 543 T HA 0.614 4.960 4.350 -0.007 0.000 0.283 543 T C -0.679 174.003 174.700 -0.029 0.000 1.000 543 T CA -0.566 61.547 62.100 0.021 0.000 0.977 543 T CB 1.803 70.663 68.868 -0.014 0.000 0.979 543 T HN 0.780 nan 8.240 nan 0.000 0.446 544 M N 3.284 122.801 119.600 -0.137 0.000 2.167 544 M HA 0.497 4.973 4.480 -0.007 0.000 0.333 544 M C -0.914 175.171 176.300 -0.358 0.000 1.030 544 M CA -0.657 54.381 55.300 -0.435 0.000 0.963 544 M CB 1.278 33.606 32.600 -0.453 0.000 1.589 544 M HN 0.787 nan 8.290 nan 0.000 0.431 545 K N 4.890 125.031 120.400 -0.432 0.000 2.358 545 K HA 0.568 4.884 4.320 -0.007 0.000 0.260 545 K C -1.886 174.405 176.600 -0.514 0.000 0.956 545 K CA -0.650 55.409 56.287 -0.379 0.000 0.834 545 K CB 1.576 33.899 32.500 -0.296 0.000 1.102 545 K HN 0.607 nan 8.250 nan 0.000 0.431 546 V N 3.492 123.074 119.914 -0.553 0.000 2.350 546 V HA 0.509 4.625 4.120 -0.007 0.000 0.276 546 V C -0.148 175.467 176.094 -0.799 0.000 1.028 546 V CA -0.822 61.023 62.300 -0.757 0.000 0.860 546 V CB 0.944 32.374 31.823 -0.655 0.000 0.990 546 V HN 0.887 nan 8.190 nan 0.000 0.453 547 A N 5.453 127.869 122.820 -0.673 0.000 2.317 547 A HA 0.901 5.217 4.320 -0.007 0.000 0.327 547 A C -0.929 176.409 177.584 -0.410 0.000 1.178 547 A CA -0.373 51.308 52.037 -0.594 0.000 0.817 547 A CB 0.593 19.393 19.000 -0.335 0.000 1.189 547 A HN 0.554 nan 8.150 nan 0.000 0.489 548 F N 1.612 121.381 119.950 -0.301 0.000 2.404 548 F HA 0.351 4.873 4.527 -0.008 0.000 0.339 548 F C 0.836 176.581 175.800 -0.091 0.000 1.105 548 F CA -1.339 56.484 58.000 -0.296 0.000 1.087 548 F CB 0.481 39.126 39.000 -0.591 0.000 1.143 548 F HN 0.657 nan 8.300 nan 0.000 0.491 549 N N 1.250 120.052 118.700 0.170 0.000 2.699 549 N HA -0.183 4.552 4.740 -0.007 0.000 0.256 549 N C 0.990 176.556 175.510 0.094 0.000 0.993 549 N CA 0.905 54.043 53.050 0.147 0.000 0.759 549 N CB -0.994 37.608 38.487 0.191 0.000 0.906 549 N HN 0.984 nan 8.380 nan 0.000 0.541 550 G N -0.828 108.011 108.800 0.066 0.000 2.939 550 G HA2 0.295 4.251 3.960 -0.007 0.000 0.216 550 G HA3 0.295 4.251 3.960 -0.007 0.000 0.216 550 G C 0.736 175.662 174.900 0.043 0.000 1.125 550 G CA 0.001 45.123 45.100 0.037 0.000 0.766 550 G HN 0.465 nan 8.290 nan 0.000 0.541 551 I N 2.338 122.947 120.570 0.066 0.000 2.908 551 I HA 0.242 4.407 4.170 -0.007 0.000 0.319 551 I C 0.577 176.716 176.117 0.037 0.000 1.471 551 I CA -0.319 61.004 61.300 0.038 0.000 0.809 551 I CB 0.324 38.349 38.000 0.043 0.000 2.186 551 I HN 0.121 nan 8.210 nan 0.000 0.607 552 T N -1.289 113.282 114.554 0.027 0.000 2.902 552 T HA 0.422 4.768 4.350 -0.007 0.000 0.287 552 T C 0.273 174.963 174.700 -0.016 0.000 1.048 552 T CA -0.608 61.500 62.100 0.013 0.000 0.941 552 T CB 1.678 70.535 68.868 -0.017 0.000 1.432 552 T HN 0.123 nan 8.240 nan 0.000 0.586 553 S N 0.327 116.006 115.700 -0.034 0.000 2.486 553 S HA 0.393 4.859 4.470 -0.007 0.000 0.144 553 S C 0.531 175.103 174.600 -0.047 0.000 1.542 553 S CA -0.657 57.522 58.200 -0.034 0.000 1.262 553 S CB -1.268 61.918 63.200 -0.023 0.000 1.462 553 S HN 0.717 nan 8.310 nan 0.000 0.381 554 L N 1.463 122.652 121.223 -0.057 0.000 5.241 554 L HA -0.325 4.011 4.340 -0.007 0.000 0.408 554 L C 1.052 177.868 176.870 -0.090 0.000 0.834 554 L CA 2.563 57.366 54.840 -0.061 0.000 1.936 554 L CB -1.922 40.115 42.059 -0.036 0.000 1.221 554 L HN 0.711 nan 8.230 nan 0.000 0.617 555 N N -1.497 117.142 118.700 -0.101 0.000 2.297 555 N HA 0.204 4.939 4.740 -0.007 0.000 0.208 555 N C 1.045 176.416 175.510 -0.230 0.000 1.176 555 N CA 0.449 53.427 53.050 -0.120 0.000 0.882 555 N CB 0.905 39.372 38.487 -0.034 0.000 1.134 555 N HN 0.388 nan 8.380 nan 0.000 0.489 556 G N -0.041 108.648 108.800 -0.185 0.000 2.535 556 G HA2 0.446 4.402 3.960 -0.007 0.000 0.282 556 G HA3 0.446 4.402 3.960 -0.007 0.000 0.282 556 G C -1.168 173.472 174.900 -0.434 0.000 1.350 556 G CA 0.012 45.024 45.100 -0.148 0.000 1.039 556 G HN 0.068 nan 8.290 nan 0.000 0.509 557 Y N -1.314 119.091 120.300 0.175 0.000 2.588 557 Y HA 0.580 5.127 4.550 -0.004 0.000 0.343 557 Y C 0.300 176.357 175.900 0.262 0.000 1.065 557 Y CA -0.693 57.503 58.100 0.160 0.000 1.038 557 Y CB 2.637 41.161 38.460 0.106 0.000 1.297 557 Y HN 0.792 nan 8.280 nan 0.000 0.467 558 S N 1.167 117.078 115.700 0.352 0.000 2.556 558 S HA 0.822 5.287 4.470 -0.007 0.000 0.271 558 S C -1.920 172.816 174.600 0.227 0.000 1.135 558 S CA -0.928 57.477 58.200 0.343 0.000 0.858 558 S CB 1.537 64.869 63.200 0.220 0.000 1.114 558 S HN 0.610 nan 8.310 nan 0.000 0.468 559 L N 1.524 122.901 121.223 0.257 0.000 2.341 559 L HA 0.710 5.045 4.340 -0.007 0.000 0.278 559 L C -0.637 176.195 176.870 -0.063 0.000 1.005 559 L CA -0.371 54.515 54.840 0.076 0.000 0.818 559 L CB 2.405 44.607 42.059 0.239 0.000 1.259 559 L HN 0.840 nan 8.230 nan 0.000 0.418 560 T N 2.382 116.702 114.554 -0.391 0.000 2.886 560 T HA 0.644 4.990 4.350 -0.007 0.000 0.292 560 T C -1.045 173.165 174.700 -0.817 0.000 1.012 560 T CA -0.382 61.404 62.100 -0.524 0.000 0.982 560 T CB 1.197 69.823 68.868 -0.404 0.000 1.018 560 T HN 0.095 nan 8.240 nan 0.000 0.451 561 F N 2.834 122.489 119.950 -0.493 0.000 2.518 561 F HA 0.660 5.182 4.527 -0.008 0.000 0.323 561 F C -0.064 175.374 175.800 -0.603 0.000 1.129 561 F CA -1.105 56.527 58.000 -0.614 0.000 0.920 561 F CB 1.735 40.373 39.000 -0.603 0.000 1.160 561 F HN 0.112 nan 8.300 nan 0.000 0.440 562 M N 3.698 122.969 119.600 -0.549 0.000 2.151 562 M HA 0.238 4.713 4.480 -0.007 0.000 0.290 562 M C -1.512 174.556 176.300 -0.387 0.000 0.965 562 M CA -0.617 54.484 55.300 -0.331 0.000 0.930 562 M CB 1.958 34.430 32.600 -0.213 0.000 1.560 562 M HN 0.609 nan 8.290 nan 0.000 0.438 563 W N 2.306 123.640 121.300 0.057 0.000 2.314 563 W HA 0.571 5.226 4.660 -0.008 0.000 0.310 563 W C -0.389 176.177 176.519 0.078 0.000 1.075 563 W CA -0.300 57.118 57.345 0.123 0.000 1.253 563 W CB 1.784 31.434 29.460 0.317 0.000 1.238 563 W HN 0.503 nan 8.180 nan 0.000 0.440 564 S N 0.192 116.021 115.700 0.214 0.000 2.671 564 S HA 0.754 5.220 4.470 -0.007 0.000 0.299 564 S C 0.506 175.198 174.600 0.153 0.000 1.116 564 S CA 0.160 58.444 58.200 0.140 0.000 0.912 564 S CB 2.189 65.418 63.200 0.048 0.000 1.130 564 S HN 0.774 nan 8.310 nan 0.000 0.501 565 G N 0.029 108.889 108.800 0.100 0.000 2.201 565 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.212 565 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.212 565 G C 0.676 175.593 174.900 0.028 0.000 0.994 565 G CA 0.089 45.228 45.100 0.065 0.000 0.644 565 G HN 0.568 nan 8.290 nan 0.000 0.508 566 L N 1.394 122.701 121.223 0.140 0.000 2.197 566 L HA -0.148 4.188 4.340 -0.007 0.000 0.215 566 L C 2.880 179.724 176.870 -0.044 0.000 1.095 566 L CA 1.740 56.689 54.840 0.182 0.000 0.764 566 L CB -0.708 41.473 42.059 0.203 0.000 0.897 566 L HN 0.432 nan 8.230 nan 0.000 0.436 567 S N 1.474 117.124 115.700 -0.083 0.000 2.414 567 S HA -0.248 4.217 4.470 -0.007 0.000 0.241 567 S C 1.478 175.969 174.600 -0.182 0.000 1.079 567 S CA 2.218 60.353 58.200 -0.108 0.000 1.087 567 S CB -0.426 62.717 63.200 -0.095 0.000 0.927 567 S HN 0.729 nan 8.310 nan 0.000 0.456 568 N N -0.688 117.772 118.700 -0.400 0.000 2.251 568 N HA 0.056 4.791 4.740 -0.007 0.000 0.217 568 N C -0.753 174.487 175.510 -0.451 0.000 1.124 568 N CA -0.045 52.752 53.050 -0.421 0.000 0.843 568 N CB -0.017 38.224 38.487 -0.410 0.000 1.024 568 N HN 0.483 nan 8.380 nan 0.000 0.501 569 Y N 1.043 121.372 120.300 0.049 0.000 2.722 569 Y HA 0.406 4.951 4.550 -0.008 0.000 0.314 569 Y C 0.529 176.458 175.900 0.049 0.000 1.008 569 Y CA -1.511 56.620 58.100 0.052 0.000 1.294 569 Y CB 0.062 38.563 38.460 0.069 0.000 1.231 569 Y HN -0.100 nan 8.280 nan 0.000 0.558 570 I N 1.729 122.361 120.570 0.104 0.000 2.815 570 I HA -0.143 4.023 4.170 -0.007 0.000 0.291 570 I C 0.928 177.092 176.117 0.079 0.000 1.209 570 I CA 0.571 61.915 61.300 0.073 0.000 1.431 570 I CB 0.076 38.095 38.000 0.031 0.000 1.351 570 I HN 0.558 nan 8.210 nan 0.000 0.585 571 N N 2.874 121.614 118.700 0.066 0.000 2.863 571 N HA -0.207 4.528 4.740 -0.007 0.000 0.245 571 N C 0.014 175.561 175.510 0.061 0.000 1.001 571 N CA 0.841 53.924 53.050 0.054 0.000 0.901 571 N CB -0.655 37.856 38.487 0.041 0.000 1.124 571 N HN 0.699 nan 8.380 nan 0.000 0.582 572 Q N 0.606 120.459 119.800 0.087 0.000 2.226 572 Q HA 0.459 4.795 4.340 -0.007 0.000 0.256 572 Q C -2.348 173.696 176.000 0.074 0.000 0.962 572 Q CA -1.652 54.196 55.803 0.075 0.000 0.887 572 Q CB 1.637 30.432 28.738 0.095 0.000 1.282 572 Q HN 0.054 nan 8.270 nan 0.000 0.449 573 P HA -0.010 nan 4.420 nan 0.000 0.282 573 P C -1.063 176.252 177.300 0.026 0.000 1.274 573 P CA -0.082 63.038 63.100 0.034 0.000 0.770 573 P CB 0.287 31.983 31.700 -0.007 0.000 0.867 574 F N 3.666 123.587 119.950 -0.048 0.000 2.495 574 F HA 0.348 4.871 4.527 -0.006 0.000 0.365 574 F C 0.321 176.042 175.800 -0.132 0.000 1.090 574 F CA 1.017 58.968 58.000 -0.082 0.000 1.235 574 F CB 0.566 39.519 39.000 -0.077 0.000 1.119 574 F HN 0.294 nan 8.300 nan 0.000 0.562 575 S N 3.439 118.514 115.700 -1.042 0.000 2.542 575 S HA 0.575 5.040 4.470 -0.007 0.000 0.276 575 S C -0.886 173.165 174.600 -0.916 0.000 1.148 575 S CA -0.304 57.435 58.200 -0.767 0.000 0.886 575 S CB 1.113 64.087 63.200 -0.378 0.000 1.109 575 S HN 0.991 nan 8.310 nan 0.000 0.458 576 T N 2.292 116.401 114.554 -0.743 0.000 2.887 576 T HA 0.803 5.148 4.350 -0.007 0.000 0.288 576 T C -2.771 171.770 174.700 -0.265 0.000 1.021 576 T CA -1.683 60.074 62.100 -0.571 0.000 1.000 576 T CB 1.618 70.043 68.868 -0.738 0.000 1.034 576 T HN 0.449 nan 8.240 nan 0.000 0.467 577 P HA 0.262 nan 4.420 nan 0.000 0.286 577 P C -0.364 176.952 177.300 0.026 0.000 1.293 577 P CA -0.519 62.565 63.100 -0.027 0.000 0.770 577 P CB 0.406 32.128 31.700 0.036 0.000 1.206 578 S N -0.544 115.192 115.700 0.060 0.000 2.481 578 S HA 0.224 4.690 4.470 -0.007 0.000 0.276 578 S C 0.088 174.790 174.600 0.170 0.000 1.247 578 S CA -0.279 57.985 58.200 0.106 0.000 1.053 578 S CB -0.758 62.500 63.200 0.096 0.000 0.925 578 S HN 0.333 nan 8.310 nan 0.000 0.491 579 C N 3.626 123.074 119.300 0.247 0.000 2.411 579 C HA 0.759 5.215 4.460 -0.007 0.000 0.330 579 C C 0.817 176.041 174.990 0.391 0.000 1.224 579 C CA -1.026 58.182 59.018 0.317 0.000 1.770 579 C CB 0.805 28.791 27.740 0.410 0.000 2.297 579 C HN 0.914 nan 8.230 nan 0.000 0.507 580 S N 1.890 117.801 115.700 0.352 0.000 2.593 580 S HA 0.952 5.418 4.470 -0.007 0.000 0.297 580 S C -0.805 174.096 174.600 0.501 0.000 1.112 580 S CA -0.418 58.003 58.200 0.367 0.000 1.043 580 S CB 1.422 64.739 63.200 0.195 0.000 1.054 580 S HN 0.982 nan 8.310 nan 0.000 0.516 581 F N -1.609 118.458 119.950 0.194 0.000 3.052 581 F HA 0.885 5.408 4.527 -0.007 0.000 0.323 581 F C -0.914 174.991 175.800 0.174 0.000 1.178 581 F CA -0.489 57.631 58.000 0.199 0.000 0.892 581 F CB 0.820 39.973 39.000 0.255 0.000 1.416 581 F HN 1.048 nan 8.300 nan 0.000 0.488 582 S N -0.365 115.404 115.700 0.115 0.000 2.627 582 S HA 0.784 5.250 4.470 -0.007 0.000 0.268 582 S C -1.946 172.738 174.600 0.141 0.000 1.130 582 S CA -0.499 57.629 58.200 -0.120 0.000 0.819 582 S CB 1.931 65.070 63.200 -0.103 0.000 1.100 582 S HN 2.113 nan 8.310 nan 0.000 0.465 583 Y N -1.443 118.806 120.300 -0.085 0.000 2.641 583 Y HA 0.724 5.270 4.550 -0.006 0.000 0.333 583 Y C -1.492 174.372 175.900 -0.059 0.000 1.174 583 Y CA -1.664 56.332 58.100 -0.173 0.000 1.057 583 Y CB 0.255 38.230 38.460 -0.808 0.000 1.322 583 Y HN 0.776 nan 8.280 nan 0.000 0.457 584 I N 2.896 123.661 120.570 0.325 0.000 2.529 584 I HA 0.293 4.459 4.170 -0.007 0.000 0.284 584 I C 0.370 176.619 176.117 0.221 0.000 1.082 584 I CA -0.320 61.098 61.300 0.197 0.000 1.406 584 I CB 1.387 39.476 38.000 0.149 0.000 1.405 584 I HN 0.797 nan 8.210 nan 0.000 0.548 585 T N 1.702 116.298 114.554 0.070 0.000 2.882 585 T HA 0.165 4.510 4.350 -0.007 0.000 0.287 585 T C 0.567 175.255 174.700 -0.020 0.000 0.992 585 T CA -0.767 61.357 62.100 0.040 0.000 1.076 585 T CB 2.009 70.838 68.868 -0.066 0.000 0.961 585 T HN 0.593 nan 8.240 nan 0.000 0.490 586 Q N 1.584 121.351 119.800 -0.056 0.000 2.014 586 Q HA -0.106 4.230 4.340 -0.007 0.000 0.207 586 Q C 0.753 176.710 176.000 -0.072 0.000 0.993 586 Q CA 1.929 57.685 55.803 -0.078 0.000 0.850 586 Q CB -0.018 28.591 28.738 -0.215 0.000 0.916 586 Q HN 0.920 nan 8.270 nan 0.000 0.417 587 E N 0.000 120.137 120.200 -0.105 0.000 2.725 587 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 587 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 587 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440