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 1kac_1_A 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 0.000 174.523 174.700 -0.296 0.000 1.109 403 T CA 0.000 61.888 62.100 -0.354 0.000 1.349 403 T CB 0.000 68.510 68.868 -0.597 0.000 0.612 404 P HA 0.158 nan 4.420 nan 0.000 0.222 404 P C -0.309 176.975 177.300 -0.027 0.000 1.153 404 P CA 0.731 63.785 63.100 -0.077 0.000 0.798 404 P CB -0.060 31.653 31.700 0.021 0.000 0.796 405 Y N -1.472 118.793 120.300 -0.057 0.000 2.602 405 Y HA 0.681 5.231 4.550 -0.000 0.000 0.330 405 Y C -0.569 175.246 175.900 -0.141 0.000 1.114 405 Y CA -2.402 55.654 58.100 -0.074 0.000 1.182 405 Y CB 0.375 38.815 38.460 -0.033 0.000 1.305 405 Y HN -0.355 nan 8.280 nan 0.000 0.502 406 D N 2.793 123.275 120.400 0.137 0.000 2.373 406 D HA 0.325 4.965 4.640 -0.000 0.000 0.227 406 D C -1.948 174.405 176.300 0.088 0.000 1.091 406 D CA -2.909 51.097 54.000 0.010 0.000 0.840 406 D CB 1.530 42.284 40.800 -0.076 0.000 1.060 406 D HN 0.411 nan 8.370 nan 0.000 0.502 407 P HA -0.051 nan 4.420 nan 0.000 0.234 407 P C 0.977 178.418 177.300 0.235 0.000 1.167 407 P CA 0.477 63.514 63.100 -0.105 0.000 0.763 407 P CB 0.417 32.042 31.700 -0.125 0.000 0.835 408 L N -1.166 120.151 121.223 0.156 0.000 2.607 408 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 408 L C 0.412 177.459 176.870 0.296 0.000 1.123 408 L CA 0.425 55.358 54.840 0.156 0.000 0.890 408 L CB -0.091 41.965 42.059 -0.005 0.000 1.103 408 L HN -0.130 nan 8.230 nan 0.000 0.468 409 T N 1.163 115.874 114.554 0.261 0.000 2.886 409 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 409 T C -0.538 174.087 174.700 -0.125 0.000 1.012 409 T CA -0.289 61.856 62.100 0.075 0.000 0.982 409 T CB 2.448 71.191 68.868 -0.208 0.000 1.018 409 T HN -0.098 nan 8.240 nan 0.000 0.451 410 L N 4.277 125.327 121.223 -0.288 0.000 2.376 410 L HA 0.766 5.106 4.340 -0.000 0.000 0.275 410 L C -1.063 175.537 176.870 -0.448 0.000 0.987 410 L CA -0.875 53.565 54.840 -0.667 0.000 0.828 410 L CB 1.433 42.875 42.059 -1.028 0.000 1.249 410 L HN 0.718 nan 8.230 nan 0.000 0.409 411 W N 1.760 122.653 121.300 -0.678 0.000 3.003 411 W HA 0.512 5.172 4.660 -0.000 0.000 0.362 411 W C 0.176 176.618 176.519 -0.128 0.000 1.213 411 W CA -1.069 56.114 57.345 -0.270 0.000 1.157 411 W CB 0.548 29.980 29.460 -0.045 0.000 1.493 411 W HN 0.402 nan 8.180 nan 0.000 0.589 412 T N -1.442 113.243 114.554 0.219 0.000 3.122 412 T HA 0.381 4.731 4.350 -0.000 0.000 0.250 412 T C 0.586 175.064 174.700 -0.370 0.000 1.067 412 T CA 0.787 62.947 62.100 0.100 0.000 0.966 412 T CB -1.135 67.852 68.868 0.198 0.000 1.002 412 T HN 1.631 nan 8.240 nan 0.000 0.542 413 T N -1.244 112.596 114.554 -1.190 0.000 0.541 413 T HA -0.082 4.268 4.350 -0.000 0.000 0.774 413 T C -2.239 171.776 174.700 -1.141 0.000 0.992 413 T CA -0.167 60.928 62.100 -1.674 0.000 4.077 413 T CB -1.554 66.903 68.868 -0.685 0.000 2.303 413 T HN 0.130 nan 8.240 nan 0.000 0.398 414 P HA 0.038 nan 4.420 nan 0.000 0.218 414 P C 0.399 177.561 177.300 -0.230 0.000 1.149 414 P CA 1.989 64.834 63.100 -0.425 0.000 0.817 414 P CB -0.135 31.428 31.700 -0.227 0.000 0.785 415 D N -0.698 119.564 120.400 -0.229 0.000 2.749 415 D HA 0.206 4.846 4.640 -0.000 0.000 0.338 415 D C -2.296 173.929 176.300 -0.124 0.000 1.236 415 D CA -1.832 52.087 54.000 -0.135 0.000 0.845 415 D CB 0.198 40.941 40.800 -0.095 0.000 1.080 415 D HN 0.185 nan 8.370 nan 0.000 0.497 416 P HA 0.238 nan 4.420 nan 0.000 0.270 416 P C -2.644 174.619 177.300 -0.061 0.000 1.223 416 P CA -0.757 62.287 63.100 -0.092 0.000 0.785 416 P CB 0.454 32.109 31.700 -0.076 0.000 0.923 417 P HA 0.366 nan 4.420 nan 0.000 0.282 417 P C -2.565 174.718 177.300 -0.029 0.000 1.287 417 P CA -2.176 60.903 63.100 -0.034 0.000 0.792 417 P CB -1.117 30.567 31.700 -0.027 0.000 1.163 418 P HA 0.014 nan 4.420 nan 0.000 0.260 418 P C -0.068 177.221 177.300 -0.018 0.000 1.185 418 P CA 0.678 63.766 63.100 -0.021 0.000 0.763 418 P CB -0.198 31.492 31.700 -0.017 0.000 0.776 419 N N 1.279 119.969 118.700 -0.018 0.000 2.241 419 N HA 0.117 4.857 4.740 -0.000 0.000 0.238 419 N C -1.077 174.422 175.510 -0.017 0.000 1.244 419 N CA -0.118 52.923 53.050 -0.014 0.000 0.880 419 N CB -0.330 38.151 38.487 -0.009 0.000 1.179 419 N HN 0.151 nan 8.380 nan 0.000 0.513 420 C N -0.335 118.955 119.300 -0.017 0.000 2.888 420 C HA 0.689 5.149 4.460 -0.000 0.000 0.308 420 C C -0.296 174.685 174.990 -0.015 0.000 1.213 420 C CA -0.728 58.279 59.018 -0.018 0.000 1.461 420 C CB 1.636 29.367 27.740 -0.015 0.000 1.934 420 C HN 0.282 nan 8.230 nan 0.000 0.474 421 S N 1.733 117.423 115.700 -0.015 0.000 2.150 421 S HA 0.288 4.758 4.470 -0.000 0.000 0.171 421 S C 0.928 175.520 174.600 -0.013 0.000 1.620 421 S CA -0.422 57.769 58.200 -0.014 0.000 1.190 421 S CB 0.001 63.193 63.200 -0.014 0.000 1.102 421 S HN 0.611 nan 8.310 nan 0.000 0.464 422 L N 0.761 121.975 121.223 -0.014 0.000 2.023 422 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 422 L C 1.624 178.483 176.870 -0.019 0.000 1.073 422 L CA 1.587 56.417 54.840 -0.016 0.000 0.745 422 L CB -0.287 41.756 42.059 -0.026 0.000 0.900 422 L HN 0.538 nan 8.230 nan 0.000 0.435 423 I N -2.026 118.532 120.570 -0.021 0.000 3.718 423 I HA 0.025 4.195 4.170 -0.000 0.000 0.297 423 I C 0.768 176.876 176.117 -0.015 0.000 1.220 423 I CA 0.106 61.394 61.300 -0.020 0.000 1.381 423 I CB 0.500 38.486 38.000 -0.023 0.000 1.238 423 I HN 0.299 nan 8.210 nan 0.000 0.448 424 Q N 0.308 120.099 119.800 -0.014 0.000 2.553 424 Q HA 0.367 4.707 4.340 -0.000 0.000 0.293 424 Q C -0.994 174.999 176.000 -0.011 0.000 1.038 424 Q CA -0.927 54.870 55.803 -0.011 0.000 0.777 424 Q CB 1.467 30.199 28.738 -0.010 0.000 1.487 424 Q HN -0.148 nan 8.270 nan 0.000 0.426 425 E N 1.376 121.570 120.200 -0.010 0.000 2.608 425 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 425 E C 0.067 176.661 176.600 -0.010 0.000 0.951 425 E CA 0.555 56.949 56.400 -0.010 0.000 0.945 425 E CB 0.067 29.762 29.700 -0.009 0.000 0.916 425 E HN 0.612 nan 8.360 nan 0.000 0.477 426 L N 2.698 123.914 121.223 -0.011 0.000 4.054 426 L HA -0.262 4.078 4.340 -0.000 0.000 0.475 426 L C 0.746 177.609 176.870 -0.011 0.000 1.166 426 L CA 0.735 55.568 54.840 -0.012 0.000 0.688 426 L CB -1.197 40.855 42.059 -0.011 0.000 1.512 426 L HN 0.552 nan 8.230 nan 0.000 0.799 427 D N -0.764 119.630 120.400 -0.010 0.000 2.363 427 D HA 0.429 5.069 4.640 -0.000 0.000 0.214 427 D C 0.548 176.845 176.300 -0.005 0.000 1.093 427 D CA 0.706 54.701 54.000 -0.008 0.000 0.837 427 D CB 0.601 41.397 40.800 -0.008 0.000 0.948 427 D HN 0.440 nan 8.370 nan 0.000 0.507 428 A N -0.098 122.717 122.820 -0.008 0.000 2.604 428 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 428 A C -1.325 176.249 177.584 -0.016 0.000 1.067 428 A CA -0.993 51.040 52.037 -0.007 0.000 0.683 428 A CB 1.478 20.479 19.000 0.002 0.000 1.281 428 A HN -0.024 nan 8.150 nan 0.000 0.407 429 K N 0.839 121.224 120.400 -0.024 0.000 2.339 429 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 429 K C -1.537 175.038 176.600 -0.041 0.000 0.986 429 K CA -0.583 55.684 56.287 -0.034 0.000 0.866 429 K CB 1.944 34.418 32.500 -0.044 0.000 1.103 429 K HN 0.463 nan 8.250 nan 0.000 0.441 430 L N 2.867 124.071 121.223 -0.032 0.000 2.294 430 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 430 L C -0.920 175.945 176.870 -0.009 0.000 1.015 430 L CA 0.176 54.997 54.840 -0.032 0.000 0.831 430 L CB 1.504 43.547 42.059 -0.026 0.000 1.217 430 L HN 0.463 nan 8.230 nan 0.000 0.420 431 T N 6.452 121.001 114.554 -0.010 0.000 2.743 431 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 431 T C -0.878 173.881 174.700 0.098 0.000 0.972 431 T CA -0.160 61.955 62.100 0.026 0.000 0.967 431 T CB 0.861 69.729 68.868 -0.001 0.000 0.926 431 T HN 0.473 nan 8.240 nan 0.000 0.459 432 L N 3.611 124.958 121.223 0.207 0.000 2.436 432 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 432 L C -1.274 175.892 176.870 0.494 0.000 0.974 432 L CA -0.566 54.479 54.840 0.341 0.000 0.826 432 L CB 1.719 43.991 42.059 0.355 0.000 1.291 432 L HN 0.823 nan 8.230 nan 0.000 0.406 433 C N 6.240 125.815 119.300 0.457 0.000 2.431 433 C HA 0.749 5.209 4.460 -0.000 0.000 0.321 433 C C -1.092 174.107 174.990 0.348 0.000 1.202 433 C CA -0.760 58.520 59.018 0.436 0.000 1.398 433 C CB 0.445 28.429 27.740 0.407 0.000 2.047 433 C HN 0.807 nan 8.230 nan 0.000 0.465 434 L N 6.032 127.439 121.223 0.307 0.000 2.356 434 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 434 L C 0.156 177.157 176.870 0.217 0.000 0.996 434 L CA -0.076 54.926 54.840 0.269 0.000 0.822 434 L CB 2.234 44.554 42.059 0.435 0.000 1.256 434 L HN 0.810 nan 8.230 nan 0.000 0.413 435 T N -0.777 113.843 114.554 0.110 0.000 2.812 435 T HA 0.354 4.704 4.350 -0.000 0.000 0.282 435 T C -0.586 174.096 174.700 -0.031 0.000 0.990 435 T CA -0.928 61.218 62.100 0.075 0.000 0.960 435 T CB 2.058 70.924 68.868 -0.002 0.000 0.948 435 T HN 0.485 nan 8.240 nan 0.000 0.438 436 K N 2.663 123.005 120.400 -0.096 0.000 2.285 436 K HA 0.269 4.589 4.320 -0.000 0.000 0.286 436 K C -0.536 175.945 176.600 -0.200 0.000 1.072 436 K CA -0.496 55.624 56.287 -0.278 0.000 0.913 436 K CB 0.257 32.403 32.500 -0.590 0.000 1.067 436 K HN 0.674 nan 8.250 nan 0.000 0.479 437 N N 4.005 122.594 118.700 -0.185 0.000 2.851 437 N HA 0.246 4.986 4.740 -0.000 0.000 0.248 437 N C 0.055 175.481 175.510 -0.140 0.000 1.221 437 N CA 0.689 53.655 53.050 -0.140 0.000 0.847 437 N CB 0.871 39.288 38.487 -0.116 0.000 1.150 437 N HN 0.908 nan 8.380 nan 0.000 0.507 438 G N 1.410 110.125 108.800 -0.141 0.000 2.561 438 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.289 438 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.289 438 G C 0.720 175.537 174.900 -0.138 0.000 1.169 438 G CA 0.333 45.360 45.100 -0.123 0.000 0.980 438 G HN 0.465 nan 8.290 nan 0.000 0.550 439 S N 0.527 116.160 115.700 -0.112 0.000 2.603 439 S HA 0.367 4.837 4.470 -0.000 0.000 0.220 439 S C 0.916 175.442 174.600 -0.124 0.000 0.967 439 S CA 0.757 58.893 58.200 -0.107 0.000 0.920 439 S CB -0.144 63.010 63.200 -0.077 0.000 0.773 439 S HN 0.449 nan 8.310 nan 0.000 0.529 440 I N 1.145 121.622 120.570 -0.155 0.000 2.509 440 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 440 I C -0.745 175.193 176.117 -0.297 0.000 1.020 440 I CA -0.764 60.413 61.300 -0.205 0.000 1.088 440 I CB 2.102 40.011 38.000 -0.151 0.000 1.267 440 I HN -0.200 nan 8.210 nan 0.000 0.430 441 V N 5.915 125.530 119.914 -0.499 0.000 2.439 441 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 441 V C -0.017 175.764 176.094 -0.522 0.000 1.039 441 V CA -0.674 61.294 62.300 -0.554 0.000 0.913 441 V CB 1.498 32.795 31.823 -0.877 0.000 0.983 441 V HN 0.627 nan 8.190 nan 0.000 0.460 442 N N 3.667 122.171 118.700 -0.326 0.000 2.422 442 N HA 0.535 5.275 4.740 -0.000 0.000 0.266 442 N C 0.028 175.344 175.510 -0.324 0.000 1.007 442 N CA 0.013 52.893 53.050 -0.284 0.000 0.941 442 N CB 2.166 40.563 38.487 -0.150 0.000 1.115 442 N HN 0.847 nan 8.380 nan 0.000 0.492 443 G N 1.151 109.598 108.800 -0.589 0.000 2.519 443 G HA2 0.744 4.704 3.960 -0.000 0.000 0.307 443 G HA3 0.744 4.704 3.960 -0.000 0.000 0.307 443 G C -0.728 174.043 174.900 -0.215 0.000 1.266 443 G CA -0.466 44.255 45.100 -0.632 0.000 0.970 443 G HN 0.458 nan 8.290 nan 0.000 0.481 444 I N 1.415 122.136 120.570 0.252 0.000 2.500 444 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 444 I C -0.679 175.705 176.117 0.444 0.000 1.063 444 I CA -0.983 60.542 61.300 0.375 0.000 1.062 444 I CB 2.042 40.176 38.000 0.224 0.000 1.223 444 I HN 0.313 nan 8.210 nan 0.000 0.435 445 V N 5.126 125.297 119.914 0.428 0.000 2.815 445 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 445 V C -0.731 175.439 176.094 0.126 0.000 1.064 445 V CA -0.090 62.313 62.300 0.172 0.000 0.952 445 V CB 2.336 34.022 31.823 -0.228 0.000 1.020 445 V HN 0.764 nan 8.190 nan 0.000 0.439 446 S N 4.506 120.217 115.700 0.018 0.000 2.543 446 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 446 S C -1.893 172.602 174.600 -0.174 0.000 1.148 446 S CA -0.469 57.685 58.200 -0.078 0.000 0.914 446 S CB 1.485 64.659 63.200 -0.044 0.000 1.096 446 S HN 0.960 nan 8.310 nan 0.000 0.471 447 L N 4.955 125.966 121.223 -0.354 0.000 2.408 447 L HA 0.936 5.276 4.340 -0.000 0.000 0.268 447 L C -1.383 175.321 176.870 -0.277 0.000 0.986 447 L CA -0.511 54.158 54.840 -0.285 0.000 0.820 447 L CB 1.847 43.707 42.059 -0.331 0.000 1.303 447 L HN 0.555 nan 8.230 nan 0.000 0.411 448 V N 4.131 123.968 119.914 -0.128 0.000 2.777 448 V HA 0.823 4.943 4.120 -0.000 0.000 0.306 448 V C 0.009 176.099 176.094 -0.006 0.000 1.112 448 V CA 0.082 62.313 62.300 -0.115 0.000 0.917 448 V CB 1.903 33.640 31.823 -0.145 0.000 1.018 448 V HN 0.963 nan 8.190 nan 0.000 0.426 449 G N 3.484 112.319 108.800 0.058 0.000 2.406 449 G HA2 0.472 4.432 3.960 -0.000 0.000 0.251 449 G HA3 0.472 4.432 3.960 -0.000 0.000 0.251 449 G C 0.564 175.470 174.900 0.010 0.000 1.271 449 G CA 0.314 45.450 45.100 0.060 0.000 0.859 449 G HN 1.723 nan 8.290 nan 0.000 0.540 450 V N -1.363 118.553 119.914 0.003 0.000 3.451 450 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 450 V C 0.222 176.313 176.094 -0.005 0.000 1.502 450 V CA 0.203 62.498 62.300 -0.008 0.000 1.026 450 V CB -0.456 31.357 31.823 -0.016 0.000 0.840 450 V HN 0.611 nan 8.190 nan 0.000 0.437 451 K N -0.175 120.225 120.400 0.000 0.000 2.568 451 K HA 0.579 4.899 4.320 -0.000 0.000 0.273 451 K C 0.294 176.895 176.600 0.001 0.000 0.951 451 K CA 0.195 56.481 56.287 -0.001 0.000 0.854 451 K CB 1.825 34.323 32.500 -0.005 0.000 1.424 451 K HN 0.865 nan 8.250 nan 0.000 0.427 452 G N 2.300 111.100 108.800 0.001 0.000 2.569 452 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.259 452 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.259 452 G C 0.275 175.179 174.900 0.005 0.000 1.263 452 G CA 0.288 45.388 45.100 0.001 0.000 0.928 452 G HN 0.715 nan 8.290 nan 0.000 0.572 453 N N 0.147 118.849 118.700 0.002 0.000 2.348 453 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 453 N C 2.261 177.781 175.510 0.017 0.000 1.019 453 N CA 1.288 54.342 53.050 0.006 0.000 0.880 453 N CB -0.258 38.228 38.487 -0.003 0.000 0.965 453 N HN 0.503 nan 8.380 nan 0.000 0.437 454 L N 0.146 121.379 121.223 0.017 0.000 2.551 454 L HA 0.010 4.350 4.340 -0.000 0.000 0.228 454 L C 1.690 178.607 176.870 0.078 0.000 1.153 454 L CA 0.382 55.252 54.840 0.049 0.000 0.851 454 L CB -0.103 41.979 42.059 0.039 0.000 0.959 454 L HN 0.126 nan 8.230 nan 0.000 0.451 455 L N -1.138 120.111 121.223 0.043 0.000 2.554 455 L HA 0.081 4.421 4.340 -0.000 0.000 0.225 455 L C 0.312 177.203 176.870 0.034 0.000 1.104 455 L CA 0.233 55.092 54.840 0.032 0.000 0.866 455 L CB 0.186 42.253 42.059 0.014 0.000 1.047 455 L HN 0.209 nan 8.230 nan 0.000 0.468 456 N N 0.159 118.884 118.700 0.041 0.000 2.707 456 N HA 0.275 5.015 4.740 -0.000 0.000 0.249 456 N C -0.597 174.945 175.510 0.052 0.000 1.299 456 N CA -0.308 52.767 53.050 0.041 0.000 0.769 456 N CB 0.642 39.145 38.487 0.027 0.000 1.236 456 N HN -0.022 nan 8.380 nan 0.000 0.524 457 I N 2.040 122.659 120.570 0.080 0.000 2.919 457 I HA -0.147 4.023 4.170 -0.000 0.000 0.299 457 I C 0.747 176.902 176.117 0.062 0.000 1.221 457 I CA 0.390 61.744 61.300 0.090 0.000 1.424 457 I CB 0.246 38.336 38.000 0.151 0.000 1.358 457 I HN 0.316 nan 8.210 nan 0.000 0.551 458 Q N 4.925 124.748 119.800 0.039 0.000 2.395 458 Q HA 0.006 4.346 4.340 -0.000 0.000 0.271 458 Q C 1.530 177.546 176.000 0.027 0.000 1.026 458 Q CA 0.269 56.087 55.803 0.025 0.000 0.900 458 Q CB 0.695 29.440 28.738 0.011 0.000 1.266 458 Q HN 0.857 nan 8.270 nan 0.000 0.430 459 S N 0.988 116.700 115.700 0.020 0.000 2.374 459 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 459 S C 1.633 176.236 174.600 0.006 0.000 1.037 459 S CA 2.110 60.318 58.200 0.014 0.000 1.024 459 S CB -0.635 62.570 63.200 0.008 0.000 0.861 459 S HN 0.781 nan 8.310 nan 0.000 0.456 460 T N -1.289 113.267 114.554 0.003 0.000 3.055 460 T HA 0.096 4.446 4.350 -0.000 0.000 0.265 460 T C 0.773 175.472 174.700 -0.001 0.000 1.111 460 T CA 0.630 62.729 62.100 -0.002 0.000 1.118 460 T CB -1.011 67.854 68.868 -0.005 0.000 0.909 460 T HN 0.350 nan 8.240 nan 0.000 0.501 461 T N 3.274 117.831 114.554 0.005 0.000 2.867 461 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 461 T C 1.465 176.175 174.700 0.016 0.000 0.989 461 T CA 0.696 62.798 62.100 0.004 0.000 1.159 461 T CB 1.035 69.907 68.868 0.007 0.000 0.928 461 T HN 0.625 nan 8.240 nan 0.000 0.538 462 T N -0.553 114.006 114.554 0.009 0.000 2.955 462 T HA 0.236 4.586 4.350 -0.000 0.000 0.251 462 T C 0.538 175.261 174.700 0.038 0.000 1.002 462 T CA -0.187 61.925 62.100 0.020 0.000 0.970 462 T CB 0.501 69.371 68.868 0.003 0.000 1.091 462 T HN 0.531 nan 8.240 nan 0.000 0.495 463 T N 1.329 115.890 114.554 0.012 0.000 2.933 463 T HA 0.672 5.022 4.350 -0.000 0.000 0.305 463 T C -1.505 173.162 174.700 -0.056 0.000 1.092 463 T CA -0.595 61.512 62.100 0.012 0.000 1.008 463 T CB 2.521 71.390 68.868 0.001 0.000 1.102 463 T HN 0.052 nan 8.240 nan 0.000 0.469 464 V N 1.643 121.509 119.914 -0.080 0.000 2.531 464 V HA 0.906 5.026 4.120 -0.000 0.000 0.301 464 V C 0.266 176.361 176.094 0.002 0.000 1.034 464 V CA -0.367 61.790 62.300 -0.239 0.000 0.865 464 V CB 1.778 33.042 31.823 -0.932 0.000 0.995 464 V HN 1.180 nan 8.190 nan 0.000 0.424 465 G N 2.750 111.542 108.800 -0.013 0.000 2.690 465 G HA2 0.823 4.783 3.960 -0.000 0.000 0.291 465 G HA3 0.823 4.783 3.960 -0.000 0.000 0.291 465 G C -1.342 173.534 174.900 -0.039 0.000 1.403 465 G CA -0.386 44.723 45.100 0.015 0.000 0.864 465 G HN 1.167 nan 8.290 nan 0.000 0.480 466 V N -1.867 117.999 119.914 -0.080 0.000 3.049 466 V HA 0.882 5.002 4.120 -0.000 0.000 0.309 466 V C -1.163 174.778 176.094 -0.255 0.000 1.148 466 V CA -1.273 60.984 62.300 -0.071 0.000 0.990 466 V CB 1.533 33.415 31.823 0.099 0.000 1.039 466 V HN 0.910 nan 8.190 nan 0.000 0.430 467 H N 2.440 121.544 119.070 0.056 0.000 2.747 467 H HA 0.860 5.416 4.556 0.000 0.000 0.371 467 H C -0.961 174.353 175.328 -0.023 0.000 1.161 467 H CA -0.827 55.231 56.048 0.016 0.000 1.167 467 H CB 2.074 31.814 29.762 -0.037 0.000 1.732 467 H HN 0.746 nan 8.280 nan 0.000 0.544 468 L N 2.280 123.559 121.223 0.093 0.000 2.406 468 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 468 L C -1.025 175.734 176.870 -0.185 0.000 0.982 468 L CA -0.894 53.854 54.840 -0.152 0.000 0.843 468 L CB 1.674 43.661 42.059 -0.120 0.000 1.225 468 L HN 0.306 nan 8.230 nan 0.000 0.412 469 V N 3.416 123.135 119.914 -0.325 0.000 2.435 469 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 469 V C -0.370 175.514 176.094 -0.351 0.000 1.030 469 V CA -0.329 61.873 62.300 -0.162 0.000 0.881 469 V CB 1.502 33.272 31.823 -0.088 0.000 0.983 469 V HN 0.345 nan 8.190 nan 0.000 0.445 470 F N 2.188 122.190 119.950 0.087 0.000 2.556 470 F HA 0.599 5.126 4.527 -0.000 0.000 0.327 470 F C 0.422 176.309 175.800 0.145 0.000 1.059 470 F CA -1.341 56.738 58.000 0.131 0.000 0.953 470 F CB 1.110 40.235 39.000 0.208 0.000 1.227 470 F HN 0.649 nan 8.300 nan 0.000 0.478 471 D N -0.863 119.729 120.400 0.320 0.000 2.478 471 D HA 0.132 4.772 4.640 -0.000 0.000 0.274 471 D C 0.762 177.232 176.300 0.284 0.000 1.234 471 D CA -0.452 53.676 54.000 0.214 0.000 1.069 471 D CB 0.038 40.923 40.800 0.142 0.000 1.113 471 D HN 0.740 nan 8.370 nan 0.000 0.571 472 E N -1.484 118.828 120.200 0.186 0.000 2.472 472 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 472 E C 0.862 177.631 176.600 0.281 0.000 1.046 472 E CA 0.645 57.180 56.400 0.225 0.000 0.871 472 E CB -0.270 29.498 29.700 0.112 0.000 0.806 472 E HN 0.272 nan 8.360 nan 0.000 0.533 473 Q N -0.139 119.803 119.800 0.237 0.000 2.247 473 Q HA 0.142 4.482 4.340 -0.000 0.000 0.211 473 Q C 0.994 177.115 176.000 0.202 0.000 0.861 473 Q CA 0.617 56.536 55.803 0.192 0.000 0.949 473 Q CB 1.332 30.157 28.738 0.146 0.000 1.115 473 Q HN 0.527 nan 8.270 nan 0.000 0.507 474 G N 1.665 110.630 108.800 0.274 0.000 2.143 474 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 474 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 474 G C 0.074 175.198 174.900 0.372 0.000 0.981 474 G CA -0.039 45.203 45.100 0.236 0.000 0.665 474 G HN 0.231 nan 8.290 nan 0.000 0.528 475 R N -0.352 120.354 120.500 0.344 0.000 2.308 475 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 475 R C 0.513 177.008 176.300 0.325 0.000 1.053 475 R CA -0.868 55.420 56.100 0.314 0.000 0.957 475 R CB 1.232 31.637 30.300 0.176 0.000 1.022 475 R HN 0.242 nan 8.270 nan 0.000 0.461 476 L N 4.202 125.586 121.223 0.269 0.000 2.485 476 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 476 L C -0.473 176.321 176.870 -0.126 0.000 1.207 476 L CA 0.778 55.509 54.840 -0.182 0.000 0.855 476 L CB 0.378 42.228 42.059 -0.348 0.000 1.114 476 L HN 0.503 nan 8.230 nan 0.000 0.485 477 I N 4.147 124.587 120.570 -0.216 0.000 2.328 477 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 477 I C 0.403 176.433 176.117 -0.146 0.000 1.012 477 I CA -0.412 60.818 61.300 -0.118 0.000 1.195 477 I CB 1.117 39.067 38.000 -0.083 0.000 1.350 477 I HN 0.706 nan 8.210 nan 0.000 0.464 478 T N 1.581 116.076 114.554 -0.098 0.000 4.099 478 T HA 0.294 4.644 4.350 -0.000 0.000 0.223 478 T C 0.219 174.878 174.700 -0.069 0.000 0.968 478 T CA -0.553 61.492 62.100 -0.092 0.000 0.966 478 T CB -0.753 68.080 68.868 -0.058 0.000 1.328 478 T HN 0.614 nan 8.240 nan 0.000 0.783 479 S N -0.401 115.254 115.700 -0.076 0.000 2.556 479 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 479 S C -0.317 174.244 174.600 -0.065 0.000 1.135 479 S CA -0.991 57.174 58.200 -0.058 0.000 0.858 479 S CB 0.937 64.110 63.200 -0.046 0.000 1.114 479 S HN 0.302 nan 8.310 nan 0.000 0.468 480 T N 3.974 118.496 114.554 -0.055 0.000 2.830 480 T HA 0.120 4.470 4.350 -0.000 0.000 0.282 480 T C -1.405 173.249 174.700 -0.078 0.000 1.024 480 T CA 0.167 62.231 62.100 -0.059 0.000 1.144 480 T CB -0.169 68.668 68.868 -0.051 0.000 1.035 480 T HN 0.672 nan 8.240 nan 0.000 0.507 481 P HA 0.117 nan 4.420 nan 0.000 0.258 481 P C -0.080 177.197 177.300 -0.038 0.000 1.416 481 P CA -0.245 62.801 63.100 -0.089 0.000 0.927 481 P CB 0.069 31.649 31.700 -0.200 0.000 1.444 482 T N 1.110 115.623 114.554 -0.069 0.000 2.867 482 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 482 T C 1.628 176.293 174.700 -0.059 0.000 0.989 482 T CA 0.465 62.512 62.100 -0.088 0.000 1.159 482 T CB 1.048 69.812 68.868 -0.174 0.000 0.928 482 T HN 0.064 nan 8.240 nan 0.000 0.538 483 A N 4.853 127.652 122.820 -0.036 0.000 1.873 483 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 483 A C 1.089 178.640 177.584 -0.054 0.000 1.186 483 A CA 0.765 52.788 52.037 -0.023 0.000 0.616 483 A CB -0.487 18.515 19.000 0.003 0.000 0.823 483 A HN 0.773 nan 8.150 nan 0.000 0.442 484 L N 1.600 122.765 121.223 -0.097 0.000 2.499 484 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 484 L C 0.615 177.444 176.870 -0.069 0.000 1.195 484 L CA -0.615 54.172 54.840 -0.088 0.000 0.882 484 L CB 0.475 42.451 42.059 -0.139 0.000 1.133 484 L HN 0.379 nan 8.230 nan 0.000 0.483 485 V N 1.928 121.819 119.914 -0.040 0.000 3.185 485 V HA 0.121 4.241 4.120 -0.000 0.000 0.305 485 V C -1.644 174.436 176.094 -0.024 0.000 1.090 485 V CA -1.056 61.226 62.300 -0.030 0.000 1.107 485 V CB 0.167 31.979 31.823 -0.018 0.000 1.061 485 V HN 0.600 nan 8.190 nan 0.000 0.480 486 P HA -0.186 nan 4.420 nan 0.000 0.216 486 P C 1.586 178.889 177.300 0.005 0.000 1.153 486 P CA 1.843 64.937 63.100 -0.010 0.000 0.858 486 P CB -0.072 31.622 31.700 -0.010 0.000 0.789 487 Q N -0.648 119.155 119.800 0.005 0.000 2.444 487 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 487 Q C 0.602 176.615 176.000 0.022 0.000 0.948 487 Q CA 0.338 56.149 55.803 0.013 0.000 0.946 487 Q CB -0.708 28.035 28.738 0.007 0.000 1.027 487 Q HN 0.046 nan 8.270 nan 0.000 0.513 488 A N 1.512 124.347 122.820 0.024 0.000 2.462 488 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 488 A C -0.027 177.607 177.584 0.083 0.000 1.076 488 A CA -0.264 51.796 52.037 0.039 0.000 0.773 488 A CB 0.366 19.384 19.000 0.029 0.000 1.010 488 A HN 0.309 nan 8.150 nan 0.000 0.493 489 S N 2.255 118.002 115.700 0.078 0.000 2.533 489 S HA 0.349 4.819 4.470 -0.000 0.000 0.282 489 S C -0.581 174.162 174.600 0.239 0.000 1.304 489 S CA 0.131 58.391 58.200 0.101 0.000 1.063 489 S CB 0.006 63.221 63.200 0.024 0.000 0.881 489 S HN 0.686 nan 8.310 nan 0.000 0.493 490 W N 2.412 123.716 121.300 0.007 0.000 3.889 490 W HA 0.464 5.124 4.660 -0.000 0.000 0.310 490 W C -0.423 176.089 176.519 -0.011 0.000 1.167 490 W CA -0.414 56.946 57.345 0.026 0.000 1.299 490 W CB 0.883 30.349 29.460 0.009 0.000 1.214 490 W HN 0.958 nan 8.180 nan 0.000 0.451 491 G N 2.898 111.234 108.800 -0.773 0.000 2.333 491 G HA2 0.164 4.124 3.960 -0.000 0.000 0.288 491 G HA3 0.164 4.124 3.960 -0.000 0.000 0.288 491 G C -1.709 172.848 174.900 -0.571 0.000 1.286 491 G CA -1.091 43.579 45.100 -0.718 0.000 0.865 491 G HN 0.413 nan 8.290 nan 0.000 0.506 492 Y N 0.604 120.668 120.300 -0.393 0.000 2.652 492 Y HA 0.251 4.801 4.550 -0.000 0.000 0.344 492 Y C 1.579 177.352 175.900 -0.212 0.000 1.254 492 Y CA 0.351 58.246 58.100 -0.341 0.000 1.480 492 Y CB 0.509 38.695 38.460 -0.456 0.000 1.345 492 Y HN 0.530 nan 8.280 nan 0.000 0.617 493 R N 2.834 123.258 120.500 -0.127 0.000 2.340 493 R HA 0.173 4.513 4.340 -0.000 0.000 0.300 493 R C -1.008 175.304 176.300 0.021 0.000 1.069 493 R CA -0.380 55.559 56.100 -0.268 0.000 0.984 493 R CB 0.614 30.323 30.300 -0.985 0.000 1.003 493 R HN 0.800 nan 8.270 nan 0.000 0.459 494 Q N 3.869 123.768 119.800 0.165 0.000 2.444 494 Q HA 0.293 4.633 4.340 -0.000 0.000 0.251 494 Q C -0.349 175.761 176.000 0.183 0.000 0.939 494 Q CA 0.213 56.112 55.803 0.161 0.000 0.740 494 Q CB 1.442 30.292 28.738 0.187 0.000 1.308 494 Q HN 1.046 nan 8.270 nan 0.000 0.461 495 G N 2.458 111.341 108.800 0.139 0.000 2.550 495 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.277 495 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.277 495 G C 0.214 175.293 174.900 0.299 0.000 1.190 495 G CA 0.165 45.360 45.100 0.159 0.000 0.971 495 G HN 0.576 nan 8.290 nan 0.000 0.559 496 Q N 0.399 120.351 119.800 0.254 0.000 2.320 496 Q HA 0.385 4.725 4.340 -0.000 0.000 0.201 496 Q C 1.299 177.419 176.000 0.200 0.000 0.910 496 Q CA 0.980 56.949 55.803 0.277 0.000 0.946 496 Q CB 0.604 29.414 28.738 0.120 0.000 1.062 496 Q HN 0.570 nan 8.270 nan 0.000 0.503 497 S N -1.182 114.683 115.700 0.275 0.000 2.855 497 S HA 0.651 5.121 4.470 -0.000 0.000 0.308 497 S C -0.578 174.235 174.600 0.355 0.000 1.077 497 S CA -0.656 57.655 58.200 0.186 0.000 0.896 497 S CB 1.208 64.475 63.200 0.112 0.000 1.339 497 S HN -0.070 nan 8.310 nan 0.000 0.602 498 V N 1.605 121.650 119.914 0.218 0.000 2.715 498 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 498 V C 0.248 176.417 176.094 0.125 0.000 1.054 498 V CA -0.660 61.768 62.300 0.215 0.000 0.928 498 V CB 1.640 33.534 31.823 0.119 0.000 1.007 498 V HN 0.864 nan 8.190 nan 0.000 0.437 499 S N 1.754 117.511 115.700 0.095 0.000 2.592 499 S HA 0.143 4.613 4.470 -0.000 0.000 0.271 499 S C 1.278 175.886 174.600 0.012 0.000 1.326 499 S CA 0.283 58.524 58.200 0.068 0.000 1.024 499 S CB 1.190 64.403 63.200 0.021 0.000 0.921 499 S HN 1.053 nan 8.310 nan 0.000 0.527 500 T N 1.244 115.816 114.554 0.031 0.000 3.129 500 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 500 T C 0.419 175.120 174.700 0.002 0.000 1.117 500 T CA -0.223 61.888 62.100 0.017 0.000 1.034 500 T CB -0.601 68.288 68.868 0.035 0.000 0.968 500 T HN 0.529 nan 8.240 nan 0.000 0.526 501 N N 3.161 121.853 118.700 -0.012 0.000 2.453 501 N HA 0.263 5.003 4.740 -0.000 0.000 0.253 501 N C 0.267 175.751 175.510 -0.043 0.000 1.252 501 N CA 0.264 53.311 53.050 -0.005 0.000 0.917 501 N CB 0.611 39.082 38.487 -0.027 0.000 1.117 501 N HN 0.492 nan 8.380 nan 0.000 0.442 502 T N -2.414 112.141 114.554 0.001 0.000 2.909 502 T HA 0.356 4.706 4.350 -0.000 0.000 0.289 502 T C 0.113 174.794 174.700 -0.032 0.000 1.005 502 T CA -0.971 61.113 62.100 -0.027 0.000 1.084 502 T CB 0.475 69.356 68.868 0.022 0.000 0.975 502 T HN 0.097 nan 8.240 nan 0.000 0.509 503 V N 4.057 123.865 119.914 -0.177 0.000 2.479 503 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 503 V C 1.702 177.841 176.094 0.075 0.000 1.031 503 V CA 0.446 62.607 62.300 -0.231 0.000 1.038 503 V CB 0.301 31.879 31.823 -0.408 0.000 0.981 503 V HN 1.224 nan 8.190 nan 0.000 0.478 504 T N -0.345 114.352 114.554 0.239 0.000 3.054 504 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 504 T C 0.766 175.589 174.700 0.206 0.000 1.035 504 T CA 0.199 62.416 62.100 0.194 0.000 0.941 504 T CB -0.187 68.787 68.868 0.178 0.000 1.026 504 T HN 0.655 nan 8.240 nan 0.000 0.533 505 N N 0.649 119.525 118.700 0.293 0.000 2.416 505 N HA 0.279 5.019 4.740 -0.000 0.000 0.267 505 N C 1.518 177.229 175.510 0.335 0.000 1.294 505 N CA -0.107 53.103 53.050 0.267 0.000 0.891 505 N CB -0.250 38.403 38.487 0.277 0.000 1.238 505 N HN 0.273 nan 8.380 nan 0.000 0.508 506 G N 0.946 109.910 108.800 0.272 0.000 2.469 506 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 506 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 506 G C 1.231 176.255 174.900 0.206 0.000 1.136 506 G CA 0.579 45.839 45.100 0.268 0.000 0.759 506 G HN 0.376 nan 8.290 nan 0.000 0.562 507 L N 0.949 122.223 121.223 0.085 0.000 2.450 507 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 507 L C 2.900 179.725 176.870 -0.075 0.000 1.149 507 L CA 0.490 55.291 54.840 -0.066 0.000 0.816 507 L CB -0.341 41.694 42.059 -0.040 0.000 0.932 507 L HN 0.337 nan 8.230 nan 0.000 0.449 508 G N -0.714 108.070 108.800 -0.027 0.000 2.572 508 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 508 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 508 G C 1.076 175.773 174.900 -0.338 0.000 1.133 508 G CA 0.126 45.093 45.100 -0.221 0.000 0.791 508 G HN 0.317 nan 8.290 nan 0.000 0.538 509 F N -0.149 119.773 119.950 -0.046 0.000 2.704 509 F HA 0.464 4.991 4.527 -0.000 0.000 0.304 509 F C 1.138 176.945 175.800 0.012 0.000 1.094 509 F CA -0.424 57.580 58.000 0.007 0.000 1.275 509 F CB 0.143 39.163 39.000 0.034 0.000 1.073 509 F HN -0.095 nan 8.300 nan 0.000 0.586 510 M N 1.614 121.188 119.600 -0.044 0.000 2.242 510 M HA 0.259 4.739 4.480 -0.000 0.000 0.344 510 M C -2.463 173.738 176.300 -0.165 0.000 1.140 510 M CA -2.618 52.487 55.300 -0.325 0.000 1.160 510 M CB -0.149 31.900 32.600 -0.918 0.000 1.491 510 M HN -0.267 nan 8.290 nan 0.000 0.459 511 P HA 0.041 nan 4.420 nan 0.000 0.271 511 P C -0.181 177.200 177.300 0.135 0.000 1.220 511 P CA -0.208 62.823 63.100 -0.115 0.000 0.768 511 P CB 0.232 31.721 31.700 -0.351 0.000 0.848 512 N N 3.157 121.958 118.700 0.168 0.000 2.411 512 N HA -0.051 4.689 4.740 -0.000 0.000 0.265 512 N C 1.179 176.740 175.510 0.085 0.000 1.266 512 N CA 0.238 53.321 53.050 0.055 0.000 0.889 512 N CB 0.770 39.205 38.487 -0.087 0.000 1.069 512 N HN 0.127 nan 8.380 nan 0.000 0.476 513 V N 1.625 121.639 119.914 0.168 0.000 2.970 513 V HA -0.070 4.050 4.120 -0.000 0.000 0.260 513 V C 1.888 178.004 176.094 0.036 0.000 1.100 513 V CA 1.119 63.509 62.300 0.150 0.000 1.122 513 V CB -0.407 31.516 31.823 0.167 0.000 0.721 513 V HN 0.493 nan 8.190 nan 0.000 0.483 514 S N 1.176 116.862 115.700 -0.023 0.000 2.395 514 S HA 0.165 4.635 4.470 -0.000 0.000 0.225 514 S C 2.210 176.731 174.600 -0.133 0.000 1.027 514 S CA 1.340 59.507 58.200 -0.056 0.000 0.965 514 S CB -0.262 62.905 63.200 -0.054 0.000 0.812 514 S HN 0.827 nan 8.310 nan 0.000 0.482 515 A N 0.321 122.963 122.820 -0.297 0.000 1.970 515 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 515 A C 0.147 177.383 177.584 -0.579 0.000 1.170 515 A CA 0.749 52.448 52.037 -0.564 0.000 0.645 515 A CB -0.230 18.179 19.000 -0.984 0.000 0.816 515 A HN 0.513 nan 8.150 nan 0.000 0.447 516 Y N -0.666 119.679 120.300 0.075 0.000 2.662 516 Y HA 0.399 4.949 4.550 -0.000 0.000 0.358 516 Y C -2.906 173.045 175.900 0.085 0.000 1.041 516 Y CA -3.912 54.252 58.100 0.107 0.000 1.184 516 Y CB -0.255 38.308 38.460 0.171 0.000 1.114 516 Y HN 0.059 nan 8.280 nan 0.000 0.650 517 P HA 0.085 nan 4.420 nan 0.000 0.264 517 P C 0.827 178.180 177.300 0.089 0.000 1.183 517 P CA 0.139 63.291 63.100 0.087 0.000 0.763 517 P CB 0.902 32.634 31.700 0.052 0.000 0.807 518 R N 4.316 124.850 120.500 0.055 0.000 2.133 518 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 518 R C -0.778 175.537 176.300 0.025 0.000 1.151 518 R CA 1.939 58.058 56.100 0.033 0.000 0.971 518 R CB -1.855 28.440 30.300 -0.009 0.000 0.866 518 R HN 0.566 nan 8.270 nan 0.000 0.447 519 P HA 0.071 nan 4.420 nan 0.000 0.249 519 P C -0.519 176.794 177.300 0.021 0.000 1.229 519 P CA 0.676 63.784 63.100 0.013 0.000 0.788 519 P CB 0.210 31.915 31.700 0.007 0.000 1.072 520 N N -0.448 118.276 118.700 0.041 0.000 2.235 520 N HA 0.162 4.902 4.740 -0.000 0.000 0.209 520 N C 1.422 176.959 175.510 0.046 0.000 1.122 520 N CA 0.048 53.128 53.050 0.050 0.000 0.845 520 N CB -0.467 38.066 38.487 0.077 0.000 1.004 520 N HN -0.047 nan 8.380 nan 0.000 0.499 521 A N -0.046 122.789 122.820 0.025 0.000 2.042 521 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 521 A C 2.119 179.686 177.584 -0.029 0.000 1.167 521 A CA 1.654 53.685 52.037 -0.009 0.000 0.649 521 A CB -0.464 18.520 19.000 -0.026 0.000 0.809 521 A HN 0.253 nan 8.150 nan 0.000 0.457 522 S N -0.173 115.518 115.700 -0.014 0.000 2.527 522 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 522 S C 0.443 175.037 174.600 -0.010 0.000 0.985 522 S CA 0.003 58.191 58.200 -0.020 0.000 0.921 522 S CB -0.056 63.135 63.200 -0.015 0.000 0.772 522 S HN 0.560 nan 8.310 nan 0.000 0.529 523 E N 1.359 121.566 120.200 0.011 0.000 2.344 523 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 523 E C 1.097 177.713 176.600 0.027 0.000 1.021 523 E CA -0.047 56.370 56.400 0.028 0.000 0.887 523 E CB 0.872 30.606 29.700 0.056 0.000 0.997 523 E HN 0.209 nan 8.360 nan 0.000 0.429 524 A N 4.614 127.447 122.820 0.023 0.000 1.958 524 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 524 A C 1.983 179.599 177.584 0.053 0.000 1.178 524 A CA 2.122 54.170 52.037 0.018 0.000 0.642 524 A CB -0.313 18.700 19.000 0.022 0.000 0.816 524 A HN 0.619 nan 8.150 nan 0.000 0.453 525 K N -0.244 120.218 120.400 0.105 0.000 2.209 525 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 525 K C 1.208 178.001 176.600 0.321 0.000 1.048 525 K CA 1.397 57.804 56.287 0.200 0.000 0.940 525 K CB -0.136 32.480 32.500 0.193 0.000 0.729 525 K HN 0.401 nan 8.250 nan 0.000 0.451 526 S N 0.651 116.484 115.700 0.222 0.000 2.671 526 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 526 S C -0.444 174.031 174.600 -0.209 0.000 0.951 526 S CA 0.042 58.355 58.200 0.188 0.000 0.932 526 S CB 0.161 63.454 63.200 0.156 0.000 0.777 526 S HN 0.328 nan 8.310 nan 0.000 0.508 527 Q N 0.627 120.321 119.800 -0.177 0.000 2.394 527 Q HA 0.607 4.947 4.340 -0.000 0.000 0.273 527 Q C -1.000 174.869 176.000 -0.219 0.000 1.089 527 Q CA -0.275 55.313 55.803 -0.358 0.000 0.812 527 Q CB 2.390 30.996 28.738 -0.220 0.000 1.353 527 Q HN 0.224 nan 8.270 nan 0.000 0.438 528 M N 2.589 122.010 119.600 -0.300 0.000 2.067 528 M HA 0.439 4.919 4.480 -0.000 0.000 0.286 528 M C -1.927 174.308 176.300 -0.107 0.000 0.922 528 M CA -0.676 54.584 55.300 -0.066 0.000 0.937 528 M CB 1.179 33.848 32.600 0.116 0.000 1.550 528 M HN 0.413 nan 8.290 nan 0.000 0.433 529 V N 3.502 123.378 119.914 -0.063 0.000 2.459 529 V HA 0.812 4.932 4.120 -0.000 0.000 0.295 529 V C -0.257 175.824 176.094 -0.022 0.000 1.029 529 V CA -0.491 61.765 62.300 -0.073 0.000 0.874 529 V CB 1.610 33.388 31.823 -0.076 0.000 0.985 529 V HN 0.924 nan 8.190 nan 0.000 0.438 530 S N 4.113 119.798 115.700 -0.025 0.000 2.618 530 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 530 S C -1.195 173.397 174.600 -0.014 0.000 1.138 530 S CA -0.817 57.388 58.200 0.007 0.000 0.844 530 S CB 2.005 65.236 63.200 0.051 0.000 1.127 530 S HN 0.674 nan 8.310 nan 0.000 0.474 531 L N 1.358 122.570 121.223 -0.018 0.000 2.325 531 L HA 0.848 5.188 4.340 -0.000 0.000 0.279 531 L C 0.101 176.889 176.870 -0.137 0.000 1.054 531 L CA 0.667 55.453 54.840 -0.090 0.000 0.804 531 L CB 1.665 43.668 42.059 -0.094 0.000 1.200 531 L HN 1.099 nan 8.230 nan 0.000 0.436 532 T N 2.311 116.699 114.554 -0.277 0.000 2.618 532 T HA 0.606 4.956 4.350 -0.000 0.000 0.293 532 T C -1.905 172.396 174.700 -0.666 0.000 1.093 532 T CA -0.342 61.594 62.100 -0.273 0.000 1.061 532 T CB 0.635 69.544 68.868 0.068 0.000 1.498 532 T HN 0.342 nan 8.240 nan 0.000 0.494 533 Y N 0.609 120.932 120.300 0.039 0.000 2.421 533 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 533 Y C -0.304 175.524 175.900 -0.119 0.000 0.996 533 Y CA -1.067 57.016 58.100 -0.028 0.000 1.046 533 Y CB 1.382 39.819 38.460 -0.038 0.000 1.226 533 Y HN 0.538 nan 8.280 nan 0.000 0.445 534 L N 3.551 124.715 121.223 -0.099 0.000 2.490 534 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 534 L C 0.703 177.441 176.870 -0.220 0.000 1.201 534 L CA 0.809 55.491 54.840 -0.264 0.000 0.869 534 L CB 0.393 42.187 42.059 -0.443 0.000 1.123 534 L HN 0.853 nan 8.230 nan 0.000 0.484 535 Q N 3.197 122.845 119.800 -0.253 0.000 2.217 535 Q HA -0.237 4.103 4.340 -0.000 0.000 0.170 535 Q C 0.986 176.914 176.000 -0.120 0.000 0.597 535 Q CA 2.157 57.849 55.803 -0.186 0.000 1.426 535 Q CB -1.899 26.743 28.738 -0.160 0.000 1.504 535 Q HN 1.426 nan 8.270 nan 0.000 0.860 536 G N -0.324 108.433 108.800 -0.071 0.000 2.157 536 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 536 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 536 G C -0.326 174.547 174.900 -0.046 0.000 0.979 536 G CA 0.181 45.270 45.100 -0.017 0.000 0.650 536 G HN 0.462 nan 8.290 nan 0.000 0.529 537 D N 1.433 121.802 120.400 -0.053 0.000 2.336 537 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 537 D C 1.972 178.212 176.300 -0.100 0.000 1.213 537 D CA 0.530 54.480 54.000 -0.085 0.000 0.870 537 D CB 0.671 41.422 40.800 -0.081 0.000 1.076 537 D HN 0.306 nan 8.370 nan 0.000 0.483 538 T N 0.116 114.490 114.554 -0.301 0.000 3.118 538 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 538 T C 1.442 176.067 174.700 -0.126 0.000 1.166 538 T CA 1.104 62.845 62.100 -0.598 0.000 1.073 538 T CB -0.290 68.234 68.868 -0.574 0.000 0.884 538 T HN 0.273 nan 8.240 nan 0.000 0.550 539 S N 0.050 115.751 115.700 0.001 0.000 2.535 539 S HA 0.249 4.719 4.470 -0.000 0.000 0.214 539 S C 0.731 175.434 174.600 0.172 0.000 0.980 539 S CA -0.650 57.600 58.200 0.084 0.000 0.907 539 S CB -0.138 63.089 63.200 0.046 0.000 0.790 539 S HN 0.539 nan 8.310 nan 0.000 0.510 540 K N 3.297 123.793 120.400 0.160 0.000 2.724 540 K HA 0.341 4.661 4.320 -0.000 0.000 0.198 540 K C -2.915 173.777 176.600 0.152 0.000 1.099 540 K CA -2.074 54.232 56.287 0.033 0.000 1.025 540 K CB 1.086 33.313 32.500 -0.454 0.000 1.509 540 K HN 0.346 nan 8.250 nan 0.000 0.564 541 P HA 0.084 nan 4.420 nan 0.000 0.268 541 P C -0.243 177.098 177.300 0.069 0.000 1.205 541 P CA 0.085 63.173 63.100 -0.020 0.000 0.771 541 P CB 0.797 32.523 31.700 0.042 0.000 0.858 542 I N -1.385 119.141 120.570 -0.074 0.000 3.195 542 I HA 0.637 4.807 4.170 -0.000 0.000 0.313 542 I C -0.640 175.486 176.117 0.015 0.000 1.237 542 I CA -1.098 60.253 61.300 0.084 0.000 0.963 542 I CB 2.361 40.477 38.000 0.192 0.000 1.278 542 I HN 0.265 nan 8.210 nan 0.000 0.460 543 T N 0.581 115.174 114.554 0.065 0.000 2.918 543 T HA 0.666 5.016 4.350 -0.000 0.000 0.286 543 T C -0.589 174.104 174.700 -0.011 0.000 1.026 543 T CA -0.691 61.412 62.100 0.006 0.000 1.031 543 T CB 1.987 70.843 68.868 -0.021 0.000 1.046 543 T HN 0.801 nan 8.240 nan 0.000 0.479 544 M N 2.527 122.067 119.600 -0.101 0.000 2.190 544 M HA 0.511 4.991 4.480 -0.000 0.000 0.312 544 M C -1.136 174.980 176.300 -0.307 0.000 0.990 544 M CA -0.655 54.443 55.300 -0.336 0.000 0.927 544 M CB 1.482 33.904 32.600 -0.296 0.000 1.571 544 M HN 0.817 nan 8.290 nan 0.000 0.427 545 K N 4.653 124.812 120.400 -0.401 0.000 2.323 545 K HA 0.619 4.939 4.320 -0.000 0.000 0.259 545 K C -1.941 174.359 176.600 -0.500 0.000 0.947 545 K CA -0.660 55.413 56.287 -0.357 0.000 0.819 545 K CB 1.754 34.085 32.500 -0.282 0.000 1.109 545 K HN 0.608 nan 8.250 nan 0.000 0.429 546 V N 3.400 122.986 119.914 -0.548 0.000 2.347 546 V HA 0.517 4.637 4.120 -0.000 0.000 0.280 546 V C -0.193 175.316 176.094 -0.975 0.000 1.021 546 V CA -0.871 60.939 62.300 -0.816 0.000 0.847 546 V CB 1.031 32.412 31.823 -0.736 0.000 0.990 546 V HN 0.894 nan 8.190 nan 0.000 0.444 547 A N 5.381 127.688 122.820 -0.855 0.000 2.305 547 A HA 0.865 5.185 4.320 -0.000 0.000 0.322 547 A C -0.782 176.385 177.584 -0.696 0.000 1.187 547 A CA -0.413 51.185 52.037 -0.731 0.000 0.825 547 A CB 0.499 19.263 19.000 -0.393 0.000 1.164 547 A HN 0.688 nan 8.150 nan 0.000 0.498 548 F N 1.996 121.754 119.950 -0.319 0.000 2.415 548 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 548 F C 0.805 176.534 175.800 -0.119 0.000 1.119 548 F CA -0.549 57.253 58.000 -0.330 0.000 1.069 548 F CB 1.024 39.626 39.000 -0.664 0.000 1.124 548 F HN 0.683 nan 8.300 nan 0.000 0.472 549 N N 1.748 120.529 118.700 0.134 0.000 2.721 549 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 549 N C 0.976 176.525 175.510 0.065 0.000 1.072 549 N CA 0.816 53.943 53.050 0.129 0.000 0.710 549 N CB -1.042 37.558 38.487 0.189 0.000 0.993 549 N HN 0.986 nan 8.380 nan 0.000 0.547 550 G N -0.669 108.143 108.800 0.020 0.000 2.595 550 G HA2 0.092 4.052 3.960 -0.000 0.000 0.213 550 G HA3 0.092 4.052 3.960 -0.000 0.000 0.213 550 G C 0.890 175.781 174.900 -0.014 0.000 1.141 550 G CA 0.173 45.270 45.100 -0.006 0.000 0.806 550 G HN 0.354 nan 8.290 nan 0.000 0.530 551 I N 2.927 123.493 120.570 -0.007 0.000 3.376 551 I HA 0.299 4.469 4.170 -0.000 0.000 0.347 551 I C 0.989 177.086 176.117 -0.034 0.000 1.453 551 I CA -0.590 60.675 61.300 -0.057 0.000 1.044 551 I CB -0.370 37.554 38.000 -0.126 0.000 1.668 551 I HN 0.066 nan 8.210 nan 0.000 0.490 552 T N -1.640 112.903 114.554 -0.018 0.000 2.833 552 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 552 T C 0.731 175.407 174.700 -0.040 0.000 1.031 552 T CA 0.154 62.243 62.100 -0.018 0.000 0.937 552 T CB 1.307 70.159 68.868 -0.028 0.000 1.256 552 T HN 0.249 nan 8.240 nan 0.000 0.551 553 S N -0.813 114.855 115.700 -0.052 0.000 3.290 553 S HA 0.624 5.094 4.470 -0.000 0.000 0.176 553 S C -0.931 173.630 174.600 -0.065 0.000 0.815 553 S CA -0.648 57.520 58.200 -0.053 0.000 1.075 553 S CB -0.096 63.076 63.200 -0.046 0.000 0.879 553 S HN 0.662 nan 8.310 nan 0.000 0.795 554 L N 1.538 122.711 121.223 -0.083 0.000 2.847 554 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 554 L C -1.046 175.757 176.870 -0.111 0.000 0.926 554 L CA -0.502 54.285 54.840 -0.089 0.000 1.010 554 L CB 1.907 43.934 42.059 -0.053 0.000 1.538 554 L HN 0.746 nan 8.230 nan 0.000 0.465 555 N N -0.154 118.445 118.700 -0.168 0.000 2.965 555 N HA -0.130 4.610 4.740 -0.000 0.000 0.232 555 N C 0.178 175.489 175.510 -0.332 0.000 0.913 555 N CA 1.322 54.266 53.050 -0.178 0.000 0.981 555 N CB -0.733 37.718 38.487 -0.060 0.000 1.077 555 N HN 0.830 nan 8.380 nan 0.000 0.589 556 G N -1.188 107.390 108.800 -0.371 0.000 2.521 556 G HA2 0.681 4.641 3.960 -0.000 0.000 0.323 556 G HA3 0.681 4.641 3.960 -0.000 0.000 0.323 556 G C -0.954 173.555 174.900 -0.651 0.000 1.211 556 G CA -0.350 44.544 45.100 -0.343 0.000 0.979 556 G HN 0.105 nan 8.290 nan 0.000 0.490 557 Y N -1.069 119.323 120.300 0.154 0.000 2.615 557 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 557 Y C 0.327 176.384 175.900 0.262 0.000 1.089 557 Y CA -0.712 57.482 58.100 0.157 0.000 1.049 557 Y CB 2.636 41.153 38.460 0.095 0.000 1.296 557 Y HN 0.862 nan 8.280 nan 0.000 0.470 558 S N 0.764 116.685 115.700 0.368 0.000 2.567 558 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 558 S C -2.169 172.548 174.600 0.195 0.000 1.152 558 S CA -0.933 57.464 58.200 0.329 0.000 0.835 558 S CB 1.269 64.572 63.200 0.173 0.000 1.115 558 S HN 0.623 nan 8.310 nan 0.000 0.459 559 L N 1.489 122.822 121.223 0.183 0.000 2.385 559 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 559 L C -0.677 176.050 176.870 -0.238 0.000 0.990 559 L CA -0.413 54.386 54.840 -0.067 0.000 0.821 559 L CB 2.519 44.620 42.059 0.069 0.000 1.279 559 L HN 0.844 nan 8.230 nan 0.000 0.412 560 T N 2.451 116.677 114.554 -0.546 0.000 2.841 560 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 560 T C -0.958 173.179 174.700 -0.939 0.000 1.000 560 T CA -0.335 61.435 62.100 -0.549 0.000 0.977 560 T CB 1.010 69.706 68.868 -0.287 0.000 0.979 560 T HN 0.111 nan 8.240 nan 0.000 0.446 561 F N 3.228 122.890 119.950 -0.480 0.000 2.460 561 F HA 0.583 5.110 4.527 -0.000 0.000 0.341 561 F C -0.002 175.407 175.800 -0.652 0.000 1.130 561 F CA -1.076 56.526 58.000 -0.663 0.000 0.962 561 F CB 1.503 40.088 39.000 -0.691 0.000 1.171 561 F HN 0.113 nan 8.300 nan 0.000 0.436 562 M N 3.660 122.936 119.600 -0.539 0.000 2.181 562 M HA 0.258 4.738 4.480 -0.000 0.000 0.323 562 M C -1.265 174.802 176.300 -0.389 0.000 1.004 562 M CA -0.675 54.425 55.300 -0.334 0.000 0.941 562 M CB 1.760 34.220 32.600 -0.233 0.000 1.579 562 M HN 0.595 nan 8.290 nan 0.000 0.427 563 W N 1.936 123.256 121.300 0.034 0.000 2.278 563 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 563 W C 0.055 176.620 176.519 0.077 0.000 1.030 563 W CA -0.277 57.133 57.345 0.107 0.000 1.334 563 W CB 1.723 31.363 29.460 0.300 0.000 1.215 563 W HN 0.563 nan 8.180 nan 0.000 0.405 564 S N 0.674 116.483 115.700 0.182 0.000 2.759 564 S HA 0.717 5.187 4.470 -0.000 0.000 0.310 564 S C 0.678 175.367 174.600 0.147 0.000 1.123 564 S CA 0.438 58.713 58.200 0.125 0.000 0.959 564 S CB 1.489 64.710 63.200 0.035 0.000 1.172 564 S HN 0.850 nan 8.310 nan 0.000 0.539 565 G N 0.559 109.417 108.800 0.098 0.000 2.136 565 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.242 565 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.242 565 G C 0.508 175.473 174.900 0.108 0.000 0.989 565 G CA 0.480 45.628 45.100 0.080 0.000 0.682 565 G HN 0.591 nan 8.290 nan 0.000 0.522 566 L N 0.562 121.884 121.223 0.165 0.000 2.291 566 L HA 0.027 4.367 4.340 -0.000 0.000 0.214 566 L C 2.824 179.718 176.870 0.039 0.000 1.120 566 L CA 1.204 56.195 54.840 0.251 0.000 0.799 566 L CB -0.592 41.627 42.059 0.267 0.000 0.925 566 L HN 0.386 nan 8.230 nan 0.000 0.446 567 S N 2.151 117.832 115.700 -0.031 0.000 2.426 567 S HA -0.259 4.210 4.470 -0.000 0.000 0.253 567 S C 1.496 176.015 174.600 -0.136 0.000 1.104 567 S CA 2.412 60.569 58.200 -0.070 0.000 1.158 567 S CB -0.494 62.662 63.200 -0.074 0.000 1.043 567 S HN 0.723 nan 8.310 nan 0.000 0.443 568 N N 0.060 118.566 118.700 -0.322 0.000 2.346 568 N HA 0.076 4.816 4.740 -0.000 0.000 0.225 568 N C -1.338 173.899 175.510 -0.456 0.000 1.144 568 N CA 0.007 52.831 53.050 -0.377 0.000 0.837 568 N CB -0.462 37.791 38.487 -0.391 0.000 1.069 568 N HN 0.425 nan 8.380 nan 0.000 0.487 569 Y N 0.615 120.941 120.300 0.043 0.000 2.349 569 Y HA 0.481 5.031 4.550 -0.000 0.000 0.324 569 Y C -0.084 175.842 175.900 0.043 0.000 1.005 569 Y CA -1.252 56.875 58.100 0.045 0.000 1.240 569 Y CB 1.030 39.526 38.460 0.059 0.000 1.117 569 Y HN -0.123 nan 8.280 nan 0.000 0.463 570 I N 2.101 122.774 120.570 0.172 0.000 2.982 570 I HA 0.277 4.447 4.170 -0.000 0.000 0.312 570 I C 0.549 176.718 176.117 0.087 0.000 1.041 570 I CA -1.079 60.283 61.300 0.104 0.000 1.053 570 I CB 1.323 39.361 38.000 0.064 0.000 1.248 570 I HN 0.618 nan 8.210 nan 0.000 0.471 571 N N 1.846 120.583 118.700 0.061 0.000 2.677 571 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 571 N C -0.267 175.268 175.510 0.042 0.000 1.073 571 N CA 0.827 53.903 53.050 0.044 0.000 0.737 571 N CB -0.771 37.736 38.487 0.034 0.000 0.999 571 N HN 0.612 nan 8.380 nan 0.000 0.543 572 Q N -0.125 119.709 119.800 0.055 0.000 2.353 572 Q HA 0.437 4.777 4.340 -0.000 0.000 0.268 572 Q C -2.413 173.609 176.000 0.037 0.000 1.045 572 Q CA -1.697 54.126 55.803 0.034 0.000 0.811 572 Q CB 2.694 31.451 28.738 0.032 0.000 1.305 572 Q HN 0.051 nan 8.270 nan 0.000 0.447 573 P HA -0.010 nan 4.420 nan 0.000 0.275 573 P C -0.939 176.368 177.300 0.011 0.000 1.228 573 P CA -0.212 62.897 63.100 0.016 0.000 0.786 573 P CB 0.544 32.232 31.700 -0.020 0.000 0.927 574 F N 2.701 122.612 119.950 -0.066 0.000 2.467 574 F HA 0.367 4.894 4.527 0.000 0.000 0.362 574 F C 0.149 175.859 175.800 -0.150 0.000 1.090 574 F CA 0.700 58.642 58.000 -0.098 0.000 1.202 574 F CB 0.411 39.358 39.000 -0.089 0.000 1.113 574 F HN 0.257 nan 8.300 nan 0.000 0.541 575 S N 4.318 119.405 115.700 -1.022 0.000 2.592 575 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 575 S C -0.641 173.448 174.600 -0.852 0.000 1.169 575 S CA -0.324 57.399 58.200 -0.794 0.000 0.958 575 S CB 0.756 63.721 63.200 -0.392 0.000 1.095 575 S HN 1.000 nan 8.310 nan 0.000 0.471 576 T N 2.761 116.820 114.554 -0.824 0.000 2.952 576 T HA 0.859 5.209 4.350 -0.000 0.000 0.286 576 T C -2.881 171.631 174.700 -0.313 0.000 1.024 576 T CA -1.876 59.850 62.100 -0.623 0.000 1.029 576 T CB 1.128 69.485 68.868 -0.853 0.000 1.094 576 T HN 0.399 nan 8.240 nan 0.000 0.515 577 P HA 0.414 nan 4.420 nan 0.000 0.282 577 P C -0.662 176.638 177.300 0.001 0.000 1.287 577 P CA -0.810 62.261 63.100 -0.048 0.000 0.792 577 P CB 0.394 32.111 31.700 0.029 0.000 1.163 578 S N 0.005 115.728 115.700 0.039 0.000 2.465 578 S HA 0.172 4.642 4.470 -0.000 0.000 0.280 578 S C -0.228 174.464 174.600 0.152 0.000 1.232 578 S CA -0.132 58.121 58.200 0.088 0.000 1.066 578 S CB -0.990 62.262 63.200 0.087 0.000 0.929 578 S HN 0.317 nan 8.310 nan 0.000 0.494 579 C N 4.206 123.640 119.300 0.224 0.000 2.303 579 C HA 0.639 5.099 4.460 -0.000 0.000 0.326 579 C C 0.988 176.209 174.990 0.384 0.000 1.285 579 C CA -1.157 58.037 59.018 0.294 0.000 1.675 579 C CB 0.159 28.122 27.740 0.372 0.000 2.289 579 C HN 0.910 nan 8.230 nan 0.000 0.512 580 S N 2.406 118.310 115.700 0.341 0.000 2.646 580 S HA 0.912 5.382 4.470 -0.000 0.000 0.276 580 S C -0.740 174.176 174.600 0.527 0.000 1.222 580 S CA -0.368 58.051 58.200 0.366 0.000 1.014 580 S CB 1.071 64.390 63.200 0.198 0.000 0.991 580 S HN 1.021 nan 8.310 nan 0.000 0.533 581 F N -2.101 117.969 119.950 0.200 0.000 2.858 581 F HA 0.805 5.332 4.527 -0.000 0.000 0.319 581 F C -1.063 174.859 175.800 0.203 0.000 1.166 581 F CA -0.625 57.512 58.000 0.229 0.000 0.899 581 F CB 0.739 39.931 39.000 0.319 0.000 1.332 581 F HN 0.986 nan 8.300 nan 0.000 0.461 582 S N 0.078 115.874 115.700 0.161 0.000 2.587 582 S HA 0.861 5.331 4.470 -0.000 0.000 0.269 582 S C -1.910 172.743 174.600 0.089 0.000 1.154 582 S CA -0.598 57.533 58.200 -0.115 0.000 0.824 582 S CB 2.177 65.300 63.200 -0.128 0.000 1.118 582 S HN 1.981 nan 8.310 nan 0.000 0.462 583 Y N -1.362 118.870 120.300 -0.113 0.000 2.624 583 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 583 Y C -1.224 174.599 175.900 -0.130 0.000 1.155 583 Y CA -1.687 56.239 58.100 -0.290 0.000 1.046 583 Y CB 0.334 38.189 38.460 -1.008 0.000 1.316 583 Y HN 0.753 nan 8.280 nan 0.000 0.457 584 I N 2.776 123.462 120.570 0.194 0.000 2.575 584 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 584 I C 0.588 176.793 176.117 0.146 0.000 1.085 584 I CA -0.231 61.123 61.300 0.089 0.000 1.403 584 I CB 1.326 39.335 38.000 0.016 0.000 1.409 584 I HN 0.837 nan 8.210 nan 0.000 0.557 585 T N 1.605 116.172 114.554 0.022 0.000 2.909 585 T HA 0.148 4.498 4.350 -0.000 0.000 0.286 585 T C 0.567 175.251 174.700 -0.027 0.000 1.002 585 T CA -0.713 61.398 62.100 0.018 0.000 1.074 585 T CB 1.955 70.773 68.868 -0.082 0.000 0.984 585 T HN 0.578 nan 8.240 nan 0.000 0.495 586 Q N 1.287 121.050 119.800 -0.062 0.000 2.061 586 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 586 Q C 0.494 176.460 176.000 -0.056 0.000 0.984 586 Q CA 1.780 57.539 55.803 -0.073 0.000 0.846 586 Q CB -0.031 28.579 28.738 -0.213 0.000 0.902 586 Q HN 0.892 nan 8.270 nan 0.000 0.421 587 E N 0.000 120.153 120.200 -0.078 0.000 2.725 587 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 587 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 587 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440