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 2vsz_1_A DATA FIRST_RESID 527 DATA SEQUENCE GPLGSPILEL KEKIQPEILE LIKQQRLNRL VEGTCFRKLN ARRRQDKFWY DATA SEQUENCE CRLSPNHKVL HYGDLEESPQ GEVPHDSLQD KLPVADIKAV VTGKDCPHMK DATA SEQUENCE EXXXXXXNKE VLELAFSILY DSNCQLNFIA PDKHEYCIWT DGLNALLG 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 527 G HA2 0.000 nan 3.960 nan 0.000 0.244 527 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 527 G C 0.000 174.899 174.900 -0.001 0.000 0.946 527 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 528 P HA 0.381 nan 4.420 nan 0.000 0.257 528 P C -0.223 177.076 177.300 -0.001 0.000 1.281 528 P CA 0.147 63.247 63.100 -0.001 0.000 0.826 528 P CB 0.510 32.209 31.700 -0.001 0.000 1.237 529 L N -0.996 120.227 121.223 -0.001 0.000 2.465 529 L HA 0.654 4.994 4.340 0.000 0.000 0.257 529 L C -0.387 176.483 176.870 -0.001 0.000 0.988 529 L CA 0.322 55.162 54.840 -0.001 0.000 0.827 529 L CB 2.014 44.072 42.059 -0.001 0.000 1.397 529 L HN 0.250 nan 8.230 nan 0.000 0.410 530 G N 1.541 110.341 108.800 -0.001 0.000 2.730 530 G HA2 0.146 4.106 3.960 0.000 0.000 0.686 530 G HA3 0.146 4.106 3.960 0.000 0.000 0.686 530 G C -1.045 173.854 174.900 -0.001 0.000 1.343 530 G CA -0.136 44.963 45.100 -0.001 0.000 0.826 530 G HN 0.948 nan 8.290 nan 0.000 0.582 531 S N 0.497 116.196 115.700 -0.001 0.000 2.543 531 S HA 0.761 5.231 4.470 0.000 0.000 0.271 531 S C -1.820 172.780 174.600 -0.001 0.000 1.148 531 S CA -0.259 57.940 58.200 -0.001 0.000 0.914 531 S CB 2.070 65.270 63.200 -0.001 0.000 1.096 531 S HN 0.481 nan 8.310 nan 0.000 0.471 532 P HA 0.059 nan 4.420 nan 0.000 0.226 532 P C 1.202 178.501 177.300 -0.002 0.000 1.146 532 P CA 0.655 63.754 63.100 -0.002 0.000 0.773 532 P CB -0.053 31.646 31.700 -0.002 0.000 0.772 533 I N -1.390 119.179 120.570 -0.002 0.000 2.423 533 I HA -0.226 3.945 4.170 0.000 0.000 0.254 533 I C 1.733 177.849 176.117 -0.002 0.000 1.151 533 I CA 1.013 62.312 61.300 -0.002 0.000 1.421 533 I CB -0.406 37.593 38.000 -0.001 0.000 1.079 533 I HN -0.082 nan 8.210 nan 0.000 0.431 534 L N 0.693 121.915 121.223 -0.002 0.000 2.376 534 L HA -0.163 4.177 4.340 0.000 0.000 0.219 534 L C 2.501 179.370 176.870 -0.002 0.000 1.133 534 L CA 1.485 56.324 54.840 -0.002 0.000 0.816 534 L CB -1.091 40.967 42.059 -0.001 0.000 0.933 534 L HN 0.431 nan 8.230 nan 0.000 0.449 535 E N -0.712 119.487 120.200 -0.002 0.000 2.118 535 E HA -0.247 4.103 4.350 0.000 0.000 0.195 535 E C 2.229 178.828 176.600 -0.002 0.000 0.992 535 E CA 1.179 57.578 56.400 -0.002 0.000 0.804 535 E CB -0.562 29.137 29.700 -0.002 0.000 0.741 535 E HN 0.485 nan 8.360 nan 0.000 0.458 536 L N 0.592 121.813 121.223 -0.002 0.000 1.989 536 L HA -0.201 4.139 4.340 0.000 0.000 0.211 536 L C 2.790 179.659 176.870 -0.003 0.000 1.071 536 L CA 1.837 56.675 54.840 -0.003 0.000 0.749 536 L CB -0.212 41.845 42.059 -0.003 0.000 0.890 536 L HN 0.137 nan 8.230 nan 0.000 0.431 537 K N -0.162 120.236 120.400 -0.002 0.000 2.116 537 K HA -0.120 4.200 4.320 0.000 0.000 0.203 537 K C 1.815 178.413 176.600 -0.002 0.000 1.052 537 K CA 1.317 57.603 56.287 -0.002 0.000 0.952 537 K CB 0.071 32.569 32.500 -0.002 0.000 0.729 537 K HN 0.234 nan 8.250 nan 0.000 0.446 538 E N -0.304 119.895 120.200 -0.002 0.000 2.452 538 E HA 0.045 4.395 4.350 0.000 0.000 0.197 538 E C 1.146 177.744 176.600 -0.002 0.000 1.022 538 E CA 0.392 56.791 56.400 -0.002 0.000 0.890 538 E CB 0.652 30.351 29.700 -0.002 0.000 0.918 538 E HN 0.249 nan 8.360 nan 0.000 0.496 539 K N -0.197 120.201 120.400 -0.003 0.000 2.509 539 K HA 0.191 4.511 4.320 0.000 0.000 0.205 539 K C 1.934 178.532 176.600 -0.003 0.000 1.336 539 K CA -0.209 56.077 56.287 -0.003 0.000 0.912 539 K CB 0.516 33.015 32.500 -0.003 0.000 1.568 539 K HN -0.089 nan 8.250 nan 0.000 0.475 540 I N 2.470 123.038 120.570 -0.003 0.000 2.179 540 I HA -0.254 3.916 4.170 0.000 0.000 0.242 540 I C 2.601 178.715 176.117 -0.004 0.000 1.088 540 I CA 1.634 62.932 61.300 -0.004 0.000 1.357 540 I CB -1.046 36.952 38.000 -0.004 0.000 1.051 540 I HN 0.373 nan 8.210 nan 0.000 0.409 541 Q N 1.147 120.944 119.800 -0.004 0.000 2.020 541 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 541 Q C -0.622 175.375 176.000 -0.005 0.000 0.982 541 Q CA 2.245 58.045 55.803 -0.005 0.000 0.838 541 Q CB -0.703 28.032 28.738 -0.004 0.000 0.899 541 Q HN 0.282 nan 8.270 nan 0.000 0.423 542 P HA -0.118 nan 4.420 nan 0.000 0.218 542 P C 0.390 177.688 177.300 -0.004 0.000 1.149 542 P CA 1.322 64.419 63.100 -0.004 0.000 0.817 542 P CB -0.062 31.637 31.700 -0.003 0.000 0.785 543 E N -0.343 119.854 120.200 -0.004 0.000 2.077 543 E HA -0.115 4.235 4.350 0.000 0.000 0.193 543 E C 2.112 178.709 176.600 -0.006 0.000 0.989 543 E CA 0.832 57.230 56.400 -0.004 0.000 0.800 543 E CB -0.503 29.194 29.700 -0.004 0.000 0.746 543 E HN 0.236 nan 8.360 nan 0.000 0.452 544 I N 0.544 121.111 120.570 -0.006 0.000 2.226 544 I HA -0.258 3.912 4.170 0.000 0.000 0.245 544 I C 2.035 178.147 176.117 -0.010 0.000 1.100 544 I CA 0.573 61.868 61.300 -0.008 0.000 1.374 544 I CB -0.121 37.875 38.000 -0.008 0.000 1.057 544 I HN 0.143 nan 8.210 nan 0.000 0.413 545 L N 0.619 121.836 121.223 -0.009 0.000 2.046 545 L HA -0.222 4.119 4.340 0.000 0.000 0.208 545 L C 2.520 179.383 176.870 -0.011 0.000 1.077 545 L CA 1.789 56.622 54.840 -0.011 0.000 0.747 545 L CB -1.098 40.956 42.059 -0.009 0.000 0.896 545 L HN 0.217 nan 8.230 nan 0.000 0.432 546 E N 0.029 120.225 120.200 -0.007 0.000 2.077 546 E HA -0.193 4.157 4.350 0.000 0.000 0.193 546 E C 2.185 178.783 176.600 -0.004 0.000 0.989 546 E CA 1.339 57.737 56.400 -0.003 0.000 0.800 546 E CB -0.361 29.338 29.700 -0.000 0.000 0.746 546 E HN 0.466 nan 8.360 nan 0.000 0.452 547 L N -0.948 120.272 121.223 -0.006 0.000 2.217 547 L HA 0.019 4.359 4.340 0.000 0.000 0.211 547 L C 2.121 178.983 176.870 -0.014 0.000 1.107 547 L CA 1.234 56.070 54.840 -0.007 0.000 0.783 547 L CB -0.392 41.663 42.059 -0.007 0.000 0.919 547 L HN 0.118 nan 8.230 nan 0.000 0.442 548 I N 0.824 121.383 120.570 -0.018 0.000 2.233 548 I HA -0.246 3.924 4.170 0.000 0.000 0.243 548 I C 2.776 178.870 176.117 -0.037 0.000 1.093 548 I CA 1.242 62.526 61.300 -0.028 0.000 1.380 548 I CB -0.296 37.688 38.000 -0.026 0.000 1.067 548 I HN 0.315 nan 8.210 nan 0.000 0.413 549 K N 0.631 121.012 120.400 -0.032 0.000 2.059 549 K HA -0.284 4.036 4.320 0.000 0.000 0.212 549 K C 2.233 178.807 176.600 -0.043 0.000 1.050 549 K CA 1.708 57.972 56.287 -0.039 0.000 0.927 549 K CB -0.015 32.472 32.500 -0.022 0.000 0.714 549 K HN 0.203 nan 8.250 nan 0.000 0.447 550 Q N 0.240 120.033 119.800 -0.012 0.000 2.167 550 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 550 Q C 2.024 178.014 176.000 -0.017 0.000 0.970 550 Q CA 1.405 57.220 55.803 0.019 0.000 0.855 550 Q CB -0.163 28.601 28.738 0.044 0.000 0.911 550 Q HN 0.377 nan 8.270 nan 0.000 0.438 551 Q N 0.837 120.615 119.800 -0.036 0.000 2.083 551 Q HA -0.041 4.300 4.340 0.000 0.000 0.198 551 Q C 1.843 177.785 176.000 -0.096 0.000 0.969 551 Q CA 1.367 57.139 55.803 -0.052 0.000 0.838 551 Q CB -0.012 28.701 28.738 -0.042 0.000 0.900 551 Q HN 0.251 nan 8.270 nan 0.000 0.436 552 R N -0.408 120.025 120.500 -0.111 0.000 2.105 552 R HA -0.084 4.256 4.340 0.000 0.000 0.239 552 R C 2.310 178.475 176.300 -0.224 0.000 1.135 552 R CA 1.589 57.595 56.100 -0.158 0.000 0.967 552 R CB -0.419 29.797 30.300 -0.140 0.000 0.861 552 R HN 0.280 nan 8.270 nan 0.000 0.442 553 L N 0.039 121.119 121.223 -0.237 0.000 2.109 553 L HA -0.086 4.254 4.340 0.000 0.000 0.207 553 L C 2.084 178.758 176.870 -0.326 0.000 1.086 553 L CA 0.938 55.550 54.840 -0.379 0.000 0.760 553 L CB -0.420 41.285 42.059 -0.590 0.000 0.910 553 L HN 0.191 nan 8.230 nan 0.000 0.437 554 N N 0.543 119.143 118.700 -0.166 0.000 2.223 554 N HA -0.167 4.573 4.740 0.000 0.000 0.185 554 N C 1.915 177.363 175.510 -0.104 0.000 1.016 554 N CA 1.043 54.051 53.050 -0.069 0.000 0.863 554 N CB 0.089 38.569 38.487 -0.012 0.000 0.983 554 N HN 0.130 nan 8.380 nan 0.000 0.429 555 R N -0.155 120.249 120.500 -0.159 0.000 2.120 555 R HA -0.021 4.319 4.340 0.000 0.000 0.234 555 R C 1.949 178.089 176.300 -0.266 0.000 1.123 555 R CA 0.992 56.983 56.100 -0.182 0.000 0.975 555 R CB -0.313 29.864 30.300 -0.206 0.000 0.866 555 R HN 0.294 nan 8.270 nan 0.000 0.446 556 L N -0.061 120.935 121.223 -0.379 0.000 2.217 556 L HA -0.099 4.241 4.340 0.000 0.000 0.211 556 L C 2.151 178.935 176.870 -0.144 0.000 1.107 556 L CA 0.676 55.224 54.840 -0.487 0.000 0.783 556 L CB -0.338 41.375 42.059 -0.576 0.000 0.919 556 L HN 0.043 nan 8.230 nan 0.000 0.442 557 V N 0.275 120.144 119.914 -0.075 0.000 2.453 557 V HA -0.252 3.869 4.120 0.000 0.000 0.247 557 V C 2.501 178.656 176.094 0.103 0.000 1.048 557 V CA 1.929 64.256 62.300 0.045 0.000 1.049 557 V CB -0.295 31.569 31.823 0.068 0.000 0.672 557 V HN 0.542 nan 8.190 nan 0.000 0.457 558 E N 0.078 120.320 120.200 0.070 0.000 2.047 558 E HA 0.150 4.500 4.350 0.000 0.000 0.191 558 E C 1.210 177.962 176.600 0.253 0.000 0.987 558 E CA 1.097 57.572 56.400 0.125 0.000 0.799 558 E CB 0.013 29.749 29.700 0.060 0.000 0.752 558 E HN 0.551 nan 8.360 nan 0.000 0.449 559 G N -1.021 107.884 108.800 0.175 0.000 2.685 559 G HA2 -0.147 3.813 3.960 0.000 0.000 0.387 559 G HA3 -0.147 3.813 3.960 0.000 0.000 0.387 559 G C -0.546 174.396 174.900 0.070 0.000 1.324 559 G CA -0.319 44.919 45.100 0.230 0.000 0.878 559 G HN 0.311 nan 8.290 nan 0.000 0.527 560 T N -0.791 113.626 114.554 -0.227 0.000 2.952 560 T HA 0.515 4.865 4.350 0.000 0.000 0.305 560 T C -0.576 173.711 174.700 -0.689 0.000 1.064 560 T CA 0.245 62.176 62.100 -0.282 0.000 1.008 560 T CB 1.855 70.712 68.868 -0.017 0.000 1.078 560 T HN 1.460 nan 8.240 nan 0.000 0.459 561 C N 4.492 123.602 119.300 -0.315 0.000 2.285 561 C HA 0.780 5.240 4.460 0.000 0.000 0.335 561 C C -0.817 174.196 174.990 0.038 0.000 1.267 561 C CA -0.726 58.340 59.018 0.080 0.000 1.762 561 C CB -1.852 26.057 27.740 0.282 0.000 2.365 561 C HN 0.772 nan 8.230 nan 0.000 0.527 562 F N 4.357 124.514 119.950 0.345 0.000 2.480 562 F HA 0.542 5.070 4.527 0.000 0.000 0.329 562 F C 0.535 176.557 175.800 0.370 0.000 1.091 562 F CA -0.749 57.461 58.000 0.349 0.000 0.972 562 F CB 1.035 40.259 39.000 0.373 0.000 1.150 562 F HN 0.524 nan 8.300 nan 0.000 0.467 563 R N 2.276 123.022 120.500 0.409 0.000 2.438 563 R HA 0.217 4.557 4.340 0.000 0.000 0.287 563 R C -0.562 175.764 176.300 0.043 0.000 1.077 563 R CA -0.524 55.660 56.100 0.139 0.000 1.034 563 R CB 0.581 30.913 30.300 0.054 0.000 0.993 563 R HN 0.601 nan 8.270 nan 0.000 0.459 564 K N 5.752 126.100 120.400 -0.087 0.000 2.167 564 K HA 0.051 4.371 4.320 0.000 0.000 0.275 564 K C 0.829 177.357 176.600 -0.120 0.000 1.103 564 K CA -0.052 56.174 56.287 -0.101 0.000 0.963 564 K CB 0.404 32.853 32.500 -0.085 0.000 1.243 564 K HN 0.633 nan 8.250 nan 0.000 0.407 565 L N 1.584 122.748 121.223 -0.098 0.000 2.265 565 L HA -0.183 4.157 4.340 0.000 0.000 0.215 565 L C 0.615 177.439 176.870 -0.077 0.000 1.117 565 L CA 1.385 56.180 54.840 -0.075 0.000 0.782 565 L CB -0.319 41.708 42.059 -0.053 0.000 0.914 565 L HN 0.572 nan 8.230 nan 0.000 0.441 566 N N -0.345 118.299 118.700 -0.092 0.000 2.234 566 N HA 0.267 5.007 4.740 0.000 0.000 0.227 566 N C 0.276 175.743 175.510 -0.073 0.000 1.151 566 N CA -0.190 52.814 53.050 -0.078 0.000 0.865 566 N CB 0.632 39.068 38.487 -0.084 0.000 1.066 566 N HN 0.141 nan 8.380 nan 0.000 0.515 567 A N 1.122 123.894 122.820 -0.080 0.000 2.483 567 A HA 0.598 4.918 4.320 0.000 0.000 0.238 567 A C 0.898 178.450 177.584 -0.054 0.000 1.070 567 A CA 0.222 52.218 52.037 -0.068 0.000 0.770 567 A CB 0.117 19.067 19.000 -0.083 0.000 1.008 567 A HN 0.490 nan 8.150 nan 0.000 0.497 568 R N 2.516 122.992 120.500 -0.039 0.000 2.570 568 R HA 0.388 4.728 4.340 0.000 0.000 0.246 568 R C -0.123 176.164 176.300 -0.021 0.000 1.417 568 R CA -0.544 55.538 56.100 -0.029 0.000 1.525 568 R CB -0.027 30.257 30.300 -0.027 0.000 1.403 568 R HN 0.788 nan 8.270 nan 0.000 0.754 569 R N -0.334 120.153 120.500 -0.022 0.000 2.782 569 R HA 0.631 4.971 4.340 0.000 0.000 0.258 569 R C 1.645 177.941 176.300 -0.007 0.000 1.055 569 R CA -0.046 56.048 56.100 -0.010 0.000 1.065 569 R CB 1.006 31.301 30.300 -0.007 0.000 1.172 569 R HN 0.430 nan 8.270 nan 0.000 0.510 570 R N 0.878 121.380 120.500 0.003 0.000 2.092 570 R HA -0.066 4.275 4.340 0.000 0.000 0.231 570 R C 1.387 177.695 176.300 0.012 0.000 1.119 570 R CA 2.212 58.317 56.100 0.008 0.000 0.970 570 R CB -1.372 28.936 30.300 0.013 0.000 0.864 570 R HN 0.749 nan 8.270 nan 0.000 0.440 571 Q N 1.418 121.229 119.800 0.018 0.000 2.185 571 Q HA 0.431 4.771 4.340 0.000 0.000 0.225 571 Q C -0.563 175.433 176.000 -0.005 0.000 0.983 571 Q CA -0.228 55.593 55.803 0.031 0.000 0.950 571 Q CB 0.281 29.057 28.738 0.064 0.000 1.176 571 Q HN 0.677 nan 8.270 nan 0.000 0.510 572 D N 1.467 121.866 120.400 -0.001 0.000 2.389 572 D HA 0.270 4.910 4.640 0.000 0.000 0.247 572 D C -0.540 175.613 176.300 -0.245 0.000 1.128 572 D CA 0.050 53.946 54.000 -0.172 0.000 0.884 572 D CB 0.922 41.647 40.800 -0.124 0.000 1.194 572 D HN 0.237 nan 8.370 nan 0.000 0.441 573 K N 1.538 121.677 120.400 -0.435 0.000 2.267 573 K HA 0.584 4.904 4.320 0.000 0.000 0.246 573 K C -0.615 175.641 176.600 -0.574 0.000 0.954 573 K CA -0.700 55.430 56.287 -0.261 0.000 0.824 573 K CB 1.413 33.873 32.500 -0.066 0.000 1.167 573 K HN 0.269 nan 8.250 nan 0.000 0.431 574 F N -0.308 119.748 119.950 0.177 0.000 2.620 574 F HA 0.536 5.063 4.527 0.000 0.000 0.320 574 F C -0.867 175.151 175.800 0.365 0.000 1.069 574 F CA -0.763 57.388 58.000 0.252 0.000 0.953 574 F CB 1.746 40.877 39.000 0.218 0.000 1.322 574 F HN 0.489 nan 8.300 nan 0.000 0.479 575 W N 2.151 123.682 121.300 0.385 0.000 3.259 575 W HA 0.556 5.217 4.660 0.000 0.000 0.331 575 W C -2.266 174.515 176.519 0.437 0.000 1.144 575 W CA -1.142 56.383 57.345 0.301 0.000 1.227 575 W CB 1.058 30.594 29.460 0.126 0.000 1.371 575 W HN 0.440 nan 8.180 nan 0.000 0.491 576 Y N 5.433 125.600 120.300 -0.222 0.000 2.420 576 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 576 Y C -0.484 175.114 175.900 -0.504 0.000 1.094 576 Y CA -0.631 57.400 58.100 -0.116 0.000 1.126 576 Y CB 1.626 40.078 38.460 -0.013 0.000 1.217 576 Y HN 0.559 nan 8.280 nan 0.000 0.462 577 C N 6.719 125.807 119.300 -0.353 0.000 2.535 577 C HA 0.860 5.320 4.460 0.000 0.000 0.319 577 C C -1.345 173.809 174.990 0.273 0.000 1.171 577 C CA -0.557 58.384 59.018 -0.129 0.000 1.394 577 C CB 0.413 27.977 27.740 -0.295 0.000 1.990 577 C HN 1.024 nan 8.230 nan 0.000 0.466 578 R N 3.963 124.748 120.500 0.474 0.000 2.710 578 R HA 0.754 5.094 4.340 0.000 0.000 0.270 578 R C -1.950 174.616 176.300 0.444 0.000 1.021 578 R CA -0.904 55.514 56.100 0.530 0.000 0.889 578 R CB 1.034 31.635 30.300 0.501 0.000 1.243 578 R HN 0.493 nan 8.270 nan 0.000 0.464 579 L N 1.951 123.352 121.223 0.296 0.000 2.326 579 L HA 0.362 4.702 4.340 0.000 0.000 0.278 579 L C 0.026 176.986 176.870 0.151 0.000 1.092 579 L CA 0.383 55.343 54.840 0.200 0.000 0.810 579 L CB 1.603 43.697 42.059 0.059 0.000 1.153 579 L HN 0.905 nan 8.230 nan 0.000 0.439 580 S N 4.629 120.411 115.700 0.136 0.000 2.576 580 S HA 0.236 4.706 4.470 0.000 0.000 0.272 580 S C -1.823 172.743 174.600 -0.056 0.000 1.352 580 S CA -0.599 57.536 58.200 -0.108 0.000 1.021 580 S CB 0.125 63.306 63.200 -0.032 0.000 0.887 580 S HN 0.656 nan 8.310 nan 0.000 0.542 581 P HA -0.123 nan 4.420 nan 0.000 0.216 581 P C 0.956 178.166 177.300 -0.150 0.000 1.150 581 P CA 1.623 64.667 63.100 -0.093 0.000 0.837 581 P CB -0.443 31.193 31.700 -0.107 0.000 0.786 582 N N -1.664 116.959 118.700 -0.128 0.000 2.515 582 N HA -0.110 4.630 4.740 0.000 0.000 0.191 582 N C -0.071 175.390 175.510 -0.081 0.000 1.182 582 N CA 0.003 52.956 53.050 -0.162 0.000 0.879 582 N CB -0.974 37.468 38.487 -0.074 0.000 0.984 582 N HN 0.263 nan 8.380 nan 0.000 0.453 583 H N -1.290 117.767 119.070 -0.022 0.000 3.395 583 H HA -0.134 4.422 4.556 0.000 0.000 0.222 583 H C 0.416 175.749 175.328 0.009 0.000 1.099 583 H CA 0.946 56.989 56.048 -0.009 0.000 1.182 583 H CB -1.022 28.730 29.762 -0.016 0.000 1.188 583 H HN 0.434 nan 8.280 nan 0.000 0.317 584 K N 0.640 121.112 120.400 0.120 0.000 2.354 584 K HA 0.296 4.616 4.320 0.000 0.000 0.194 584 K C -0.104 176.536 176.600 0.067 0.000 1.038 584 K CA 0.593 56.928 56.287 0.081 0.000 1.052 584 K CB 1.550 34.084 32.500 0.056 0.000 0.861 584 K HN -0.025 nan 8.250 nan 0.000 0.535 585 V N 2.172 122.133 119.914 0.079 0.000 2.668 585 V HA 0.259 4.379 4.120 0.000 0.000 0.304 585 V C -0.630 175.500 176.094 0.060 0.000 1.071 585 V CA -0.902 61.412 62.300 0.023 0.000 0.894 585 V CB 2.018 33.826 31.823 -0.025 0.000 1.008 585 V HN 0.082 nan 8.190 nan 0.000 0.425 586 L N 4.489 125.748 121.223 0.059 0.000 2.367 586 L HA 0.470 4.810 4.340 0.000 0.000 0.275 586 L C -0.357 176.536 176.870 0.038 0.000 1.129 586 L CA -0.069 54.881 54.840 0.183 0.000 0.839 586 L CB 0.300 42.541 42.059 0.302 0.000 1.133 586 L HN 0.661 nan 8.230 nan 0.000 0.453 587 H N 2.268 121.467 119.070 0.215 0.000 2.495 587 H HA 0.613 5.169 4.556 0.000 0.000 0.348 587 H C -1.168 174.220 175.328 0.101 0.000 1.113 587 H CA -0.353 55.730 56.048 0.060 0.000 1.195 587 H CB 1.562 31.394 29.762 0.117 0.000 1.521 587 H HN 0.434 nan 8.280 nan 0.000 0.509 588 Y N -0.223 120.085 120.300 0.013 0.000 2.624 588 Y HA 0.765 5.315 4.550 0.000 0.000 0.334 588 Y C -0.364 175.389 175.900 -0.245 0.000 1.155 588 Y CA -1.146 56.777 58.100 -0.295 0.000 1.046 588 Y CB 1.096 39.239 38.460 -0.527 0.000 1.316 588 Y HN 0.919 nan 8.280 nan 0.000 0.457 589 G N 0.545 109.132 108.800 -0.354 0.000 2.355 589 G HA2 0.357 4.317 3.960 0.000 0.000 0.296 589 G HA3 0.357 4.317 3.960 0.000 0.000 0.296 589 G C -2.249 172.627 174.900 -0.040 0.000 1.507 589 G CA -1.159 43.894 45.100 -0.077 0.000 0.823 589 G HN 0.580 nan 8.290 nan 0.000 0.569 590 D N 0.207 120.732 120.400 0.208 0.000 2.414 590 D HA 0.461 5.101 4.640 0.000 0.000 0.242 590 D C 0.376 176.786 176.300 0.183 0.000 1.129 590 D CA 0.510 54.668 54.000 0.262 0.000 0.885 590 D CB 1.219 42.153 40.800 0.222 0.000 1.198 590 D HN 0.314 nan 8.370 nan 0.000 0.437 591 L N 1.999 123.368 121.223 0.243 0.000 2.362 591 L HA 0.249 4.590 4.340 0.000 0.000 0.271 591 L C 1.388 178.407 176.870 0.248 0.000 1.002 591 L CA -0.781 54.184 54.840 0.208 0.000 0.818 591 L CB 2.086 44.283 42.059 0.229 0.000 1.298 591 L HN 0.259 nan 8.230 nan 0.000 0.420 592 E N 0.746 121.052 120.200 0.175 0.000 2.285 592 E HA 0.024 4.374 4.350 0.000 0.000 0.194 592 E C -0.185 176.570 176.600 0.258 0.000 0.997 592 E CA 0.747 57.256 56.400 0.180 0.000 0.845 592 E CB 0.567 30.331 29.700 0.107 0.000 0.782 592 E HN 0.491 nan 8.360 nan 0.000 0.491 593 E N -0.132 120.192 120.200 0.208 0.000 2.408 593 E HA 0.211 4.561 4.350 0.000 0.000 0.275 593 E C -1.042 175.423 176.600 -0.225 0.000 0.935 593 E CA -0.534 55.914 56.400 0.080 0.000 0.775 593 E CB 1.770 31.473 29.700 0.005 0.000 1.277 593 E HN -0.206 nan 8.360 nan 0.000 0.455 594 S N 2.415 117.655 115.700 -0.767 0.000 2.498 594 S HA 0.234 4.704 4.470 0.000 0.000 0.281 594 S C -2.022 172.404 174.600 -0.291 0.000 1.265 594 S CA -0.898 56.840 58.200 -0.770 0.000 1.071 594 S CB -0.059 62.601 63.200 -0.900 0.000 0.894 594 S HN 0.172 nan 8.310 nan 0.000 0.491 595 P HA 0.319 nan 4.420 nan 0.000 0.278 595 P C -0.140 177.114 177.300 -0.077 0.000 1.238 595 P CA -0.221 62.811 63.100 -0.113 0.000 0.794 595 P CB 0.927 32.541 31.700 -0.144 0.000 0.955 596 Q N 0.739 120.499 119.800 -0.067 0.000 2.247 596 Q HA 0.448 4.789 4.340 0.000 0.000 0.204 596 Q C 0.831 176.811 176.000 -0.033 0.000 0.872 596 Q CA 0.645 56.422 55.803 -0.043 0.000 0.951 596 Q CB 0.349 29.063 28.738 -0.039 0.000 1.099 596 Q HN 0.773 nan 8.270 nan 0.000 0.501 597 G N -1.621 107.152 108.800 -0.046 0.000 2.846 597 G HA2 0.549 4.509 3.960 0.000 0.000 0.299 597 G HA3 0.549 4.509 3.960 0.000 0.000 0.299 597 G C -0.870 173.995 174.900 -0.059 0.000 1.242 597 G CA 0.233 45.309 45.100 -0.040 0.000 0.800 597 G HN 0.571 nan 8.290 nan 0.000 0.538 598 E N -0.619 119.548 120.200 -0.055 0.000 2.384 598 E HA 0.481 4.832 4.350 0.000 0.000 0.266 598 E C -0.291 176.221 176.600 -0.146 0.000 1.012 598 E CA -0.445 55.915 56.400 -0.066 0.000 0.901 598 E CB 1.063 30.746 29.700 -0.028 0.000 0.967 598 E HN 0.871 nan 8.360 nan 0.000 0.435 599 V N 5.852 125.622 119.914 -0.240 0.000 2.318 599 V HA 0.323 4.443 4.120 0.000 0.000 0.271 599 V C -2.129 173.862 176.094 -0.171 0.000 1.030 599 V CA -1.619 60.474 62.300 -0.346 0.000 0.844 599 V CB 0.988 32.285 31.823 -0.877 0.000 1.015 599 V HN 0.730 nan 8.190 nan 0.000 0.460 600 P HA 0.089 nan 4.420 nan 0.000 0.267 600 P C 0.811 177.993 177.300 -0.197 0.000 1.205 600 P CA 0.081 63.087 63.100 -0.157 0.000 0.765 600 P CB 0.384 31.972 31.700 -0.187 0.000 0.828 601 H N 1.890 120.866 119.070 -0.157 0.000 2.363 601 H HA -0.074 4.482 4.556 0.000 0.000 0.301 601 H C 0.525 175.615 175.328 -0.395 0.000 1.074 601 H CA 1.101 56.996 56.048 -0.256 0.000 1.354 601 H CB -0.618 28.924 29.762 -0.367 0.000 1.397 601 H HN 0.310 nan 8.280 nan 0.000 0.516 602 D N 1.183 121.049 120.400 -0.890 0.000 2.218 602 D HA -0.086 4.555 4.640 0.000 0.000 0.204 602 D C 2.028 178.200 176.300 -0.214 0.000 0.976 602 D CA 1.053 54.777 54.000 -0.461 0.000 0.853 602 D CB -0.011 40.539 40.800 -0.418 0.000 0.939 602 D HN 0.370 nan 8.370 nan 0.000 0.481 603 S N 0.186 115.759 115.700 -0.213 0.000 2.453 603 S HA -0.013 4.457 4.470 0.000 0.000 0.231 603 S C 1.166 175.726 174.600 -0.066 0.000 1.005 603 S CA 0.041 58.171 58.200 -0.117 0.000 0.949 603 S CB 0.121 63.252 63.200 -0.116 0.000 0.774 603 S HN 0.222 nan 8.310 nan 0.000 0.510 604 L N 2.305 123.498 121.223 -0.051 0.000 2.456 604 L HA 0.032 4.372 4.340 0.000 0.000 0.272 604 L C 1.750 178.609 176.870 -0.020 0.000 1.189 604 L CA -0.388 54.442 54.840 -0.016 0.000 0.846 604 L CB 0.410 42.480 42.059 0.019 0.000 1.111 604 L HN 0.253 nan 8.230 nan 0.000 0.475 605 Q N 0.895 120.677 119.800 -0.029 0.000 2.096 605 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 605 Q C -0.295 175.647 176.000 -0.097 0.000 0.982 605 Q CA 1.071 56.855 55.803 -0.031 0.000 0.850 605 Q CB -0.087 28.657 28.738 0.011 0.000 0.901 605 Q HN 0.582 nan 8.270 nan 0.000 0.422 606 D N 0.433 120.684 120.400 -0.247 0.000 2.414 606 D HA 0.414 5.054 4.640 0.000 0.000 0.241 606 D C -0.676 175.196 176.300 -0.713 0.000 1.008 606 D CA -0.535 53.178 54.000 -0.478 0.000 1.001 606 D CB 1.710 42.143 40.800 -0.612 0.000 1.277 606 D HN 0.147 nan 8.370 nan 0.000 0.538 607 K N -0.619 119.403 120.400 -0.629 0.000 2.568 607 K HA 0.645 4.965 4.320 0.000 0.000 0.273 607 K C -1.877 174.557 176.600 -0.277 0.000 0.951 607 K CA -0.970 54.992 56.287 -0.542 0.000 0.854 607 K CB 1.709 33.885 32.500 -0.541 0.000 1.424 607 K HN 0.203 nan 8.250 nan 0.000 0.427 608 L N 1.995 123.120 121.223 -0.162 0.000 2.457 608 L HA 0.445 4.785 4.340 0.000 0.000 0.266 608 L C -2.863 173.975 176.870 -0.054 0.000 0.979 608 L CA -1.651 53.144 54.840 -0.075 0.000 0.857 608 L CB 1.704 43.760 42.059 -0.006 0.000 1.213 608 L HN 0.507 nan 8.230 nan 0.000 0.418 609 P HA 0.012 nan 4.420 nan 0.000 0.260 609 P C 1.168 178.483 177.300 0.024 0.000 1.185 609 P CA 0.140 63.239 63.100 -0.001 0.000 0.763 609 P CB 0.744 32.452 31.700 0.014 0.000 0.776 610 V N 4.293 124.231 119.914 0.040 0.000 2.370 610 V HA -0.348 3.772 4.120 0.000 0.000 0.252 610 V C 2.306 178.433 176.094 0.056 0.000 1.068 610 V CA 2.637 64.971 62.300 0.056 0.000 1.061 610 V CB -1.435 30.424 31.823 0.060 0.000 0.656 610 V HN 0.668 nan 8.190 nan 0.000 0.455 611 A N -0.261 122.588 122.820 0.049 0.000 2.024 611 A HA -0.252 4.068 4.320 0.000 0.000 0.220 611 A C 1.792 179.413 177.584 0.062 0.000 1.164 611 A CA 2.055 54.122 52.037 0.050 0.000 0.643 611 A CB -0.490 18.536 19.000 0.042 0.000 0.806 611 A HN 0.579 nan 8.150 nan 0.000 0.451 612 D N -0.660 119.783 120.400 0.072 0.000 2.340 612 D HA 0.157 4.797 4.640 0.000 0.000 0.220 612 D C 0.218 176.605 176.300 0.145 0.000 1.039 612 D CA 0.122 54.185 54.000 0.105 0.000 0.866 612 D CB -0.081 40.787 40.800 0.114 0.000 0.913 612 D HN 0.460 nan 8.370 nan 0.000 0.523 613 I N 1.222 121.864 120.570 0.120 0.000 2.452 613 I HA 0.015 4.185 4.170 0.000 0.000 0.287 613 I C 1.453 177.641 176.117 0.117 0.000 1.079 613 I CA -0.057 61.329 61.300 0.142 0.000 1.387 613 I CB 1.144 39.214 38.000 0.116 0.000 1.404 613 I HN -0.284 nan 8.210 nan 0.000 0.522 614 K N 4.903 125.380 120.400 0.128 0.000 2.005 614 K HA 0.279 4.599 4.320 0.000 0.000 0.206 614 K C 0.446 177.093 176.600 0.079 0.000 1.044 614 K CA 0.803 57.143 56.287 0.088 0.000 0.942 614 K CB 0.110 32.655 32.500 0.075 0.000 0.727 614 K HN 0.729 nan 8.250 nan 0.000 0.439 615 A N 0.103 122.980 122.820 0.095 0.000 2.606 615 A HA 0.541 4.861 4.320 0.000 0.000 0.293 615 A C -1.500 176.149 177.584 0.108 0.000 1.082 615 A CA -0.768 51.320 52.037 0.084 0.000 0.685 615 A CB 1.602 20.643 19.000 0.069 0.000 1.284 615 A HN -0.089 nan 8.150 nan 0.000 0.408 616 V N 1.547 121.518 119.914 0.095 0.000 2.398 616 V HA 0.622 4.742 4.120 0.000 0.000 0.286 616 V C 0.147 176.309 176.094 0.113 0.000 1.026 616 V CA -0.309 62.062 62.300 0.118 0.000 0.868 616 V CB 1.130 33.001 31.823 0.080 0.000 0.982 616 V HN 1.233 nan 8.190 nan 0.000 0.443 617 V N 2.014 122.020 119.914 0.152 0.000 3.046 617 V HA 0.887 5.007 4.120 0.000 0.000 0.316 617 V C -0.301 175.917 176.094 0.207 0.000 1.104 617 V CA -0.383 62.004 62.300 0.143 0.000 1.006 617 V CB 2.238 34.132 31.823 0.117 0.000 1.058 617 V HN 0.740 nan 8.190 nan 0.000 0.440 618 T N 1.329 115.994 114.554 0.184 0.000 2.912 618 T HA 0.744 5.094 4.350 0.000 0.000 0.299 618 T C 0.356 175.155 174.700 0.166 0.000 1.052 618 T CA 0.797 63.042 62.100 0.242 0.000 0.996 618 T CB 1.121 70.121 68.868 0.219 0.000 1.070 618 T HN 2.115 nan 8.240 nan 0.000 0.465 619 G N 3.507 112.403 108.800 0.160 0.000 2.611 619 G HA2 -0.352 3.608 3.960 0.000 0.000 0.301 619 G HA3 -0.352 3.608 3.960 0.000 0.000 0.301 619 G C 1.069 175.967 174.900 -0.003 0.000 1.233 619 G CA 1.004 46.135 45.100 0.052 0.000 0.993 619 G HN 0.979 nan 8.290 nan 0.000 0.553 620 K N 0.118 120.513 120.400 -0.009 0.000 2.218 620 K HA -0.086 4.234 4.320 0.000 0.000 0.205 620 K C 1.522 178.115 176.600 -0.011 0.000 1.046 620 K CA 2.143 58.416 56.287 -0.023 0.000 0.933 620 K CB -0.205 32.287 32.500 -0.014 0.000 0.728 620 K HN 0.421 nan 8.250 nan 0.000 0.454 621 D N 0.964 121.374 120.400 0.016 0.000 2.312 621 D HA -0.026 4.614 4.640 0.000 0.000 0.211 621 D C 0.270 176.593 176.300 0.039 0.000 0.964 621 D CA 0.432 54.450 54.000 0.030 0.000 0.877 621 D CB -0.246 40.584 40.800 0.049 0.000 0.924 621 D HN 0.220 nan 8.370 nan 0.000 0.515 622 C N 2.388 121.706 119.300 0.031 0.000 2.637 622 C HA 0.072 4.532 4.460 0.000 0.000 0.418 622 C C -0.581 174.433 174.990 0.040 0.000 1.319 622 C CA -1.247 57.808 59.018 0.062 0.000 1.949 622 C CB 1.194 28.941 27.740 0.011 0.000 2.639 622 C HN 0.230 nan 8.230 nan 0.000 0.594 623 P HA -0.140 nan 4.420 nan 0.000 0.223 623 P C 0.968 178.313 177.300 0.076 0.000 1.151 623 P CA 1.522 64.662 63.100 0.068 0.000 0.787 623 P CB -0.208 31.524 31.700 0.054 0.000 0.788 624 H N -2.579 116.461 119.070 -0.050 0.000 2.539 624 H HA 0.246 4.802 4.556 0.000 0.000 0.267 624 H C 0.911 176.211 175.328 -0.047 0.000 0.982 624 H CA 0.202 56.211 56.048 -0.065 0.000 1.146 624 H CB -0.314 29.387 29.762 -0.102 0.000 1.382 624 H HN 0.051 nan 8.280 nan 0.000 0.577 625 M N 0.810 120.246 119.600 -0.273 0.000 2.484 625 M HA 0.210 4.690 4.480 0.000 0.000 0.307 625 M C -0.194 176.039 176.300 -0.110 0.000 1.149 625 M CA -0.173 54.983 55.300 -0.241 0.000 0.972 625 M CB 0.246 32.674 32.600 -0.287 0.000 1.400 625 M HN -0.013 nan 8.290 nan 0.000 0.508 626 K N 2.330 122.688 120.400 -0.069 0.000 2.219 626 K HA 0.467 4.787 4.320 0.000 0.000 0.280 626 K C 0.395 176.973 176.600 -0.037 0.000 1.104 626 K CA 0.111 56.373 56.287 -0.042 0.000 0.925 626 K CB 0.284 32.769 32.500 -0.026 0.000 1.261 626 K HN 0.339 nan 8.250 nan 0.000 0.445 635 K N -0.166 120.215 120.400 -0.032 0.000 2.152 635 K HA 0.080 4.400 4.320 0.000 0.000 0.206 635 K C 2.187 178.758 176.600 -0.048 0.000 1.048 635 K CA 2.452 58.716 56.287 -0.037 0.000 0.933 635 K CB -1.274 31.208 32.500 -0.031 0.000 0.721 635 K HN 1.126 nan 8.250 nan 0.000 0.447 636 E N -0.018 120.157 120.200 -0.042 0.000 2.158 636 E HA 0.107 4.457 4.350 0.000 0.000 0.191 636 E C 2.178 178.746 176.600 -0.053 0.000 0.982 636 E CA 1.104 57.476 56.400 -0.048 0.000 0.823 636 E CB -0.642 29.039 29.700 -0.031 0.000 0.766 636 E HN 0.420 nan 8.360 nan 0.000 0.468 637 V N 0.251 120.139 119.914 -0.042 0.000 2.488 637 V HA -0.076 4.044 4.120 0.000 0.000 0.246 637 V C 2.571 178.633 176.094 -0.053 0.000 1.046 637 V CA 1.394 63.673 62.300 -0.034 0.000 1.053 637 V CB -0.283 31.524 31.823 -0.027 0.000 0.679 637 V HN 0.610 nan 8.190 nan 0.000 0.458 638 L N -0.068 121.115 121.223 -0.067 0.000 2.079 638 L HA -0.210 4.130 4.340 0.000 0.000 0.210 638 L C 2.523 179.334 176.870 -0.099 0.000 1.081 638 L CA 2.063 56.860 54.840 -0.071 0.000 0.752 638 L CB -0.654 41.369 42.059 -0.061 0.000 0.896 638 L HN 0.421 nan 8.230 nan 0.000 0.433 639 E N -0.193 119.919 120.200 -0.147 0.000 2.409 639 E HA -0.139 4.211 4.350 0.000 0.000 0.198 639 E C 1.738 177.994 176.600 -0.573 0.000 1.024 639 E CA 0.702 56.925 56.400 -0.294 0.000 0.861 639 E CB 0.101 29.664 29.700 -0.228 0.000 0.788 639 E HN 0.562 nan 8.360 nan 0.000 0.521 640 L N -0.436 120.618 121.223 -0.282 0.000 2.817 640 L HA 0.273 4.613 4.340 0.000 0.000 0.248 640 L C 0.640 177.683 176.870 0.289 0.000 1.133 640 L CA -0.405 54.374 54.840 -0.100 0.000 0.935 640 L CB 0.659 42.747 42.059 0.048 0.000 1.266 640 L HN -0.104 nan 8.230 nan 0.000 0.535 641 A N 1.145 124.101 122.820 0.227 0.000 2.301 641 A HA 0.654 4.975 4.320 0.000 0.000 0.298 641 A C -0.739 177.164 177.584 0.531 0.000 1.185 641 A CA -0.154 52.061 52.037 0.297 0.000 0.830 641 A CB 0.103 19.118 19.000 0.024 0.000 1.112 641 A HN 0.234 nan 8.150 nan 0.000 0.508 642 F N -0.348 119.836 119.950 0.391 0.000 2.645 642 F HA 0.822 5.349 4.527 0.000 0.000 0.310 642 F C -0.466 175.529 175.800 0.324 0.000 1.102 642 F CA -0.876 57.293 58.000 0.281 0.000 0.952 642 F CB 1.281 40.345 39.000 0.106 0.000 1.326 642 F HN 0.316 nan 8.300 nan 0.000 0.456 643 S N 1.819 117.732 115.700 0.354 0.000 2.541 643 S HA 0.691 5.161 4.470 0.000 0.000 0.280 643 S C -1.026 173.751 174.600 0.294 0.000 1.112 643 S CA -0.652 57.703 58.200 0.260 0.000 0.925 643 S CB 1.705 65.023 63.200 0.197 0.000 1.067 643 S HN 0.618 nan 8.310 nan 0.000 0.479 644 I N 3.266 124.023 120.570 0.312 0.000 2.312 644 I HA 0.336 4.506 4.170 0.000 0.000 0.290 644 I C -0.737 175.548 176.117 0.281 0.000 1.008 644 I CA -0.472 61.001 61.300 0.289 0.000 1.226 644 I CB 0.787 38.972 38.000 0.309 0.000 1.371 644 I HN 0.327 nan 8.210 nan 0.000 0.468 645 L N 8.021 129.375 121.223 0.219 0.000 2.292 645 L HA 0.474 4.814 4.340 0.000 0.000 0.284 645 L C -0.788 176.220 176.870 0.230 0.000 1.065 645 L CA -0.759 54.177 54.840 0.160 0.000 0.806 645 L CB 0.541 42.649 42.059 0.081 0.000 1.175 645 L HN 0.529 nan 8.230 nan 0.000 0.431 646 Y N 0.524 120.850 120.300 0.043 0.000 2.571 646 Y HA 0.633 5.183 4.550 0.000 0.000 0.341 646 Y C -0.348 175.573 175.900 0.036 0.000 1.076 646 Y CA -1.243 56.886 58.100 0.047 0.000 1.029 646 Y CB 1.127 39.624 38.460 0.062 0.000 1.308 646 Y HN 0.621 nan 8.280 nan 0.000 0.461 647 D N 0.018 120.493 120.400 0.124 0.000 3.497 647 D HA -0.288 4.352 4.640 0.000 0.000 0.178 647 D C 1.246 177.520 176.300 -0.043 0.000 1.185 647 D CA 2.371 56.396 54.000 0.042 0.000 1.091 647 D CB -1.195 39.626 40.800 0.035 0.000 0.574 647 D HN 0.851 nan 8.370 nan 0.000 0.650 648 S N 0.689 116.345 115.700 -0.074 0.000 2.499 648 S HA -0.171 4.299 4.470 0.000 0.000 0.206 648 S C 0.942 175.488 174.600 -0.089 0.000 1.165 648 S CA 1.740 59.900 58.200 -0.067 0.000 1.503 648 S CB -0.287 62.876 63.200 -0.061 0.000 1.004 648 S HN 0.833 nan 8.310 nan 0.000 0.385 649 N N 0.674 119.302 118.700 -0.121 0.000 2.723 649 N HA 0.265 5.005 4.740 0.000 0.000 0.290 649 N C -1.352 174.039 175.510 -0.199 0.000 1.882 649 N CA -0.493 52.480 53.050 -0.128 0.000 0.851 649 N CB -0.116 38.326 38.487 -0.075 0.000 1.234 649 N HN 0.382 nan 8.380 nan 0.000 0.491 650 C N 1.326 120.406 119.300 -0.367 0.000 2.364 650 C HA 0.610 5.070 4.460 0.000 0.000 0.356 650 C C -0.110 174.579 174.990 -0.501 0.000 1.201 650 C CA -0.348 58.320 59.018 -0.584 0.000 2.227 650 C CB 1.275 28.290 27.740 -1.208 0.000 2.387 650 C HN 0.657 nan 8.230 nan 0.000 0.546 651 Q N 2.286 121.918 119.800 -0.279 0.000 2.309 651 Q HA 0.515 4.855 4.340 0.000 0.000 0.273 651 Q C -1.876 174.138 176.000 0.022 0.000 1.040 651 Q CA -0.716 55.058 55.803 -0.049 0.000 0.834 651 Q CB 1.700 30.408 28.738 -0.049 0.000 1.345 651 Q HN 0.539 nan 8.270 nan 0.000 0.414 652 L N 3.054 124.335 121.223 0.097 0.000 2.262 652 L HA 0.479 4.820 4.340 0.000 0.000 0.288 652 L C -1.264 175.385 176.870 -0.369 0.000 1.035 652 L CA -0.076 54.644 54.840 -0.201 0.000 0.820 652 L CB 0.720 42.662 42.059 -0.194 0.000 1.204 652 L HN 0.547 nan 8.230 nan 0.000 0.424 653 N N 4.725 123.009 118.700 -0.693 0.000 2.443 653 N HA 0.566 5.307 4.740 0.000 0.000 0.295 653 N C -1.203 173.627 175.510 -1.134 0.000 1.076 653 N CA -0.077 52.472 53.050 -0.834 0.000 0.919 653 N CB 1.429 39.219 38.487 -1.161 0.000 1.176 653 N HN 0.280 nan 8.380 nan 0.000 0.487 654 F N 0.456 119.835 119.950 -0.952 0.000 2.603 654 F HA 0.594 5.121 4.527 0.000 0.000 0.317 654 F C 0.028 175.577 175.800 -0.419 0.000 1.066 654 F CA -0.757 56.679 58.000 -0.940 0.000 0.941 654 F CB 1.712 39.719 39.000 -1.654 0.000 1.291 654 F HN 0.130 nan 8.300 nan 0.000 0.472 655 I N 2.016 122.592 120.570 0.010 0.000 2.468 655 I HA 0.474 4.644 4.170 0.000 0.000 0.284 655 I C -0.381 175.966 176.117 0.385 0.000 1.038 655 I CA -0.814 60.606 61.300 0.199 0.000 1.083 655 I CB 1.512 39.593 38.000 0.135 0.000 1.223 655 I HN 0.736 nan 8.210 nan 0.000 0.443 656 A N 8.178 131.310 122.820 0.519 0.000 2.445 656 A HA 0.390 4.711 4.320 0.000 0.000 0.242 656 A C -1.598 176.180 177.584 0.322 0.000 1.075 656 A CA -0.845 51.540 52.037 0.581 0.000 0.777 656 A CB -0.144 19.255 19.000 0.665 0.000 1.013 656 A HN 0.551 nan 8.150 nan 0.000 0.493 657 P HA 0.001 nan 4.420 nan 0.000 0.221 657 P C -0.288 177.088 177.300 0.125 0.000 1.150 657 P CA 1.705 64.888 63.100 0.139 0.000 0.800 657 P CB -0.123 31.622 31.700 0.074 0.000 0.787 658 D N -3.408 117.077 120.400 0.140 0.000 2.639 658 D HA 0.094 4.734 4.640 0.000 0.000 0.271 658 D C 0.770 177.132 176.300 0.103 0.000 1.254 658 D CA -0.957 53.105 54.000 0.103 0.000 0.810 658 D CB 0.531 41.406 40.800 0.125 0.000 1.351 658 D HN -0.177 nan 8.370 nan 0.000 0.427 659 K N -0.157 120.224 120.400 -0.031 0.000 2.209 659 K HA -0.191 4.129 4.320 0.000 0.000 0.204 659 K C 0.795 177.370 176.600 -0.042 0.000 1.048 659 K CA 1.291 57.537 56.287 -0.067 0.000 0.940 659 K CB -0.532 31.841 32.500 -0.211 0.000 0.729 659 K HN 0.537 nan 8.250 nan 0.000 0.451 660 H N 0.719 119.861 119.070 0.119 0.000 2.357 660 H HA 0.017 4.573 4.556 0.000 0.000 0.301 660 H C 1.884 177.270 175.328 0.097 0.000 1.082 660 H CA 1.360 57.460 56.048 0.086 0.000 1.342 660 H CB 0.163 29.954 29.762 0.050 0.000 1.389 660 H HN 0.267 nan 8.280 nan 0.000 0.511 661 E N 0.359 120.703 120.200 0.240 0.000 2.072 661 E HA -0.168 4.182 4.350 0.000 0.000 0.190 661 E C 1.994 178.791 176.600 0.329 0.000 0.982 661 E CA 0.711 57.255 56.400 0.240 0.000 0.803 661 E CB -0.572 29.232 29.700 0.175 0.000 0.755 661 E HN 0.543 nan 8.360 nan 0.000 0.453 662 Y N 1.185 121.607 120.300 0.203 0.000 2.114 662 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 662 Y C 2.663 178.559 175.900 -0.007 0.000 1.165 662 Y CA 1.953 60.152 58.100 0.164 0.000 1.148 662 Y CB -0.674 37.873 38.460 0.145 0.000 0.972 662 Y HN 0.177 nan 8.280 nan 0.000 0.504 663 C N 0.370 119.707 119.300 0.061 0.000 2.425 663 C HA -0.166 4.294 4.460 0.000 0.000 0.277 663 C C 2.652 177.531 174.990 -0.185 0.000 1.280 663 C CA 1.317 60.292 59.018 -0.072 0.000 1.744 663 C CB -1.634 26.142 27.740 0.061 0.000 1.989 663 C HN 0.683 nan 8.230 nan 0.000 0.491 664 I N -0.619 119.867 120.570 -0.140 0.000 2.163 664 I HA -0.221 3.949 4.170 0.000 0.000 0.243 664 I C 2.431 178.218 176.117 -0.551 0.000 1.085 664 I CA 2.152 63.276 61.300 -0.294 0.000 1.347 664 I CB -0.470 37.371 38.000 -0.265 0.000 1.044 664 I HN 0.475 nan 8.210 nan 0.000 0.408 665 W N 0.935 122.006 121.300 -0.380 0.000 2.379 665 W HA -0.190 4.470 4.660 0.000 0.000 0.307 665 W C 3.082 179.176 176.519 -0.708 0.000 1.200 665 W CA 1.983 58.973 57.345 -0.592 0.000 1.297 665 W CB -0.969 27.946 29.460 -0.908 0.000 1.140 665 W HN 0.202 nan 8.180 nan 0.000 0.507 666 T N -2.599 111.539 114.554 -0.694 0.000 2.737 666 T HA -0.217 4.133 4.350 0.000 0.000 0.265 666 T C 1.424 175.918 174.700 -0.344 0.000 1.038 666 T CA 1.658 63.412 62.100 -0.576 0.000 1.144 666 T CB -0.715 67.731 68.868 -0.703 0.000 0.866 666 T HN -0.004 nan 8.240 nan 0.000 0.434 667 D N 1.826 122.042 120.400 -0.308 0.000 2.117 667 D HA 0.015 4.655 4.640 0.000 0.000 0.197 667 D C 2.421 178.581 176.300 -0.233 0.000 0.987 667 D CA 1.526 55.394 54.000 -0.219 0.000 0.829 667 D CB -0.921 39.770 40.800 -0.181 0.000 0.961 667 D HN 0.499 nan 8.370 nan 0.000 0.460 668 G N 0.051 108.660 108.800 -0.318 0.000 2.408 668 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 668 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 668 G C 1.774 176.523 174.900 -0.251 0.000 1.150 668 G CA 0.542 45.443 45.100 -0.331 0.000 0.776 668 G HN 0.335 nan 8.290 nan 0.000 0.542 669 L N 0.523 121.615 121.223 -0.219 0.000 2.083 669 L HA -0.072 4.268 4.340 0.000 0.000 0.209 669 L C 2.728 179.542 176.870 -0.093 0.000 1.083 669 L CA 0.761 55.533 54.840 -0.114 0.000 0.752 669 L CB -0.428 41.591 42.059 -0.067 0.000 0.899 669 L HN 0.094 nan 8.230 nan 0.000 0.433 670 N N 0.484 119.116 118.700 -0.113 0.000 2.069 670 N HA -0.195 4.545 4.740 0.000 0.000 0.191 670 N C 1.914 177.380 175.510 -0.073 0.000 1.031 670 N CA 1.718 54.719 53.050 -0.081 0.000 0.852 670 N CB -0.427 38.009 38.487 -0.085 0.000 1.018 670 N HN 0.340 nan 8.380 nan 0.000 0.423 671 A N 0.894 123.655 122.820 -0.099 0.000 1.908 671 A HA -0.122 4.198 4.320 0.000 0.000 0.218 671 A C 2.212 179.749 177.584 -0.078 0.000 1.181 671 A CA 1.114 53.096 52.037 -0.092 0.000 0.627 671 A CB -0.739 18.186 19.000 -0.125 0.000 0.818 671 A HN 0.220 nan 8.150 nan 0.000 0.445 672 L N -0.684 120.485 121.223 -0.089 0.000 2.093 672 L HA 0.023 4.363 4.340 0.000 0.000 0.208 672 L C 1.992 178.849 176.870 -0.022 0.000 1.085 672 L CA 1.565 56.368 54.840 -0.062 0.000 0.755 672 L CB -0.384 41.637 42.059 -0.064 0.000 0.904 672 L HN 0.410 nan 8.230 nan 0.000 0.435 673 L N -1.809 119.402 121.223 -0.020 0.000 2.585 673 L HA 0.391 4.731 4.340 0.000 0.000 0.226 673 L C 0.771 177.640 176.870 -0.002 0.000 1.113 673 L CA 0.210 55.050 54.840 -0.000 0.000 0.876 673 L CB -0.101 41.964 42.059 0.009 0.000 1.072 673 L HN 0.356 nan 8.230 nan 0.000 0.468 674 G N 0.000 108.793 108.800 -0.011 0.000 5.446 674 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 674 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 674 G CA 0.000 nan 45.100 nan 0.000 0.502 674 G HN 0.000 nan 8.290 nan 0.000 0.925