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 2pjp_1_A DATA FIRST_RESID 487 DATA SEQUENCE FSEEQQAIWQ KAEPLFGDEP WWVRDLAKET GTDEQAMRLT LRQAAQQGII DATA SEQUENCE TAIVKDRYYR NDRIVEFANM IRDLDQECGS TCAADFRDRL GVGRKLAIQI DATA SEQUENCE LEYFDRIGFT RRRGNDHLLR D 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 487 F HA 0.000 nan 4.527 nan 0.000 0.279 487 F C 0.000 175.780 175.800 -0.033 0.000 0.967 487 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 487 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 488 S N 1.158 116.962 115.700 0.174 0.000 2.658 488 S HA 0.266 4.735 4.470 -0.001 0.000 0.249 488 S C 1.136 175.783 174.600 0.078 0.000 1.363 488 S CA 0.515 58.771 58.200 0.093 0.000 0.964 488 S CB 0.791 64.028 63.200 0.061 0.000 0.973 488 S HN 0.841 nan 8.310 nan 0.000 0.588 489 E N -0.147 120.079 120.200 0.044 0.000 2.112 489 E HA 0.070 4.419 4.350 -0.001 0.000 0.190 489 E C 2.330 178.933 176.600 0.005 0.000 0.979 489 E CA 1.586 58.002 56.400 0.026 0.000 0.814 489 E CB -1.933 27.779 29.700 0.020 0.000 0.762 489 E HN 0.971 nan 8.360 nan 0.000 0.460 490 E N 0.816 121.019 120.200 0.005 0.000 2.150 490 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 490 E C 2.027 178.609 176.600 -0.030 0.000 0.985 490 E CA 1.348 57.743 56.400 -0.009 0.000 0.814 490 E CB -0.628 29.072 29.700 0.001 0.000 0.752 490 E HN 0.743 nan 8.360 nan 0.000 0.466 491 Q N -1.306 118.476 119.800 -0.030 0.000 2.187 491 Q HA -0.060 4.280 4.340 -0.001 0.000 0.199 491 Q C 2.778 178.592 176.000 -0.310 0.000 0.957 491 Q CA 1.474 57.216 55.803 -0.101 0.000 0.857 491 Q CB 0.052 28.809 28.738 0.032 0.000 0.929 491 Q HN 0.716 nan 8.270 nan 0.000 0.453 492 Q N 0.467 120.145 119.800 -0.203 0.000 2.172 492 Q HA 0.063 4.403 4.340 -0.001 0.000 0.200 492 Q C 2.027 177.961 176.000 -0.110 0.000 0.964 492 Q CA 1.323 57.001 55.803 -0.209 0.000 0.855 492 Q CB -0.583 28.143 28.738 -0.021 0.000 0.918 492 Q HN 0.482 nan 8.270 nan 0.000 0.444 493 A N 1.141 123.916 122.820 -0.075 0.000 1.968 493 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 493 A C 2.242 179.782 177.584 -0.074 0.000 1.169 493 A CA 1.419 53.419 52.037 -0.061 0.000 0.638 493 A CB -0.435 18.539 19.000 -0.042 0.000 0.812 493 A HN 0.912 nan 8.150 nan 0.000 0.446 494 I N -4.500 116.025 120.570 -0.076 0.000 2.716 494 I HA -0.095 4.075 4.170 -0.001 0.000 0.259 494 I C 2.366 178.453 176.117 -0.051 0.000 1.172 494 I CA 0.595 61.855 61.300 -0.067 0.000 1.478 494 I CB -0.701 37.271 38.000 -0.047 0.000 1.104 494 I HN 0.635 nan 8.210 nan 0.000 0.439 495 W N 2.850 123.962 121.300 -0.312 0.000 2.355 495 W HA -0.218 4.441 4.660 -0.001 0.000 0.309 495 W C 2.257 178.660 176.519 -0.194 0.000 1.206 495 W CA 1.463 58.615 57.345 -0.323 0.000 1.284 495 W CB -0.140 28.922 29.460 -0.662 0.000 1.145 495 W HN 0.260 nan 8.180 nan 0.000 0.502 496 Q N 0.454 120.099 119.800 -0.258 0.000 2.234 496 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 496 Q C 2.128 177.958 176.000 -0.282 0.000 0.980 496 Q CA 1.895 57.528 55.803 -0.284 0.000 0.869 496 Q CB -0.071 28.587 28.738 -0.133 0.000 0.912 496 Q HN 0.301 nan 8.270 nan 0.000 0.436 497 K N -0.303 119.954 120.400 -0.238 0.000 2.005 497 K HA -0.004 4.315 4.320 -0.001 0.000 0.206 497 K C 2.145 178.565 176.600 -0.300 0.000 1.044 497 K CA 0.964 57.119 56.287 -0.220 0.000 0.942 497 K CB -0.178 32.226 32.500 -0.159 0.000 0.727 497 K HN 0.120 nan 8.250 nan 0.000 0.439 498 A N 1.860 124.484 122.820 -0.326 0.000 1.883 498 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 498 A C 2.125 179.417 177.584 -0.487 0.000 1.186 498 A CA 2.104 53.907 52.037 -0.389 0.000 0.624 498 A CB -0.660 18.238 19.000 -0.170 0.000 0.822 498 A HN 0.475 nan 8.150 nan 0.000 0.444 499 E N 0.375 120.098 120.200 -0.794 0.000 2.086 499 E HA -0.196 4.153 4.350 -0.001 0.000 0.200 499 E C -0.673 175.743 176.600 -0.307 0.000 1.012 499 E CA 2.089 57.986 56.400 -0.838 0.000 0.812 499 E CB -1.063 27.818 29.700 -1.364 0.000 0.743 499 E HN 0.490 nan 8.360 nan 0.000 0.453 500 P HA -0.122 nan 4.420 nan 0.000 0.225 500 P C 1.025 178.283 177.300 -0.070 0.000 1.148 500 P CA 1.042 64.065 63.100 -0.128 0.000 0.779 500 P CB -0.029 31.595 31.700 -0.127 0.000 0.780 501 L N -2.469 118.662 121.223 -0.153 0.000 2.558 501 L HA 0.114 4.454 4.340 -0.001 0.000 0.225 501 L C 0.924 177.822 176.870 0.046 0.000 1.128 501 L CA -0.025 54.736 54.840 -0.131 0.000 0.868 501 L CB -0.537 41.252 42.059 -0.450 0.000 1.006 501 L HN -0.173 nan 8.230 nan 0.000 0.454 502 F N 0.767 120.748 119.950 0.053 0.000 2.619 502 F HA 0.174 4.701 4.527 0.000 0.000 0.350 502 F C 1.340 177.233 175.800 0.154 0.000 1.259 502 F CA -0.422 57.686 58.000 0.179 0.000 1.204 502 F CB 0.060 39.114 39.000 0.090 0.000 1.556 502 F HN -0.095 nan 8.300 nan 0.000 0.650 503 G N 1.056 110.037 108.800 0.301 0.000 3.286 503 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.173 503 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.173 503 G C 0.620 175.645 174.900 0.207 0.000 1.704 503 G CA -0.111 45.108 45.100 0.198 0.000 1.041 503 G HN 0.298 nan 8.290 nan 0.000 0.561 504 D N 0.310 120.798 120.400 0.146 0.000 2.333 504 D HA 0.147 4.787 4.640 -0.001 0.000 0.208 504 D C 0.465 176.928 176.300 0.271 0.000 0.984 504 D CA 0.443 54.542 54.000 0.166 0.000 0.873 504 D CB 0.395 41.257 40.800 0.102 0.000 0.935 504 D HN 0.221 nan 8.370 nan 0.000 0.521 505 E N 1.047 121.321 120.200 0.123 0.000 2.283 505 E HA 0.299 4.648 4.350 -0.001 0.000 0.267 505 E C -2.213 174.217 176.600 -0.284 0.000 1.045 505 E CA -1.804 54.575 56.400 -0.035 0.000 0.884 505 E CB 0.845 30.402 29.700 -0.238 0.000 1.106 505 E HN -0.003 nan 8.360 nan 0.000 0.408 506 P HA 0.222 nan 4.420 nan 0.000 0.279 506 P C -1.107 175.858 177.300 -0.558 0.000 1.252 506 P CA -0.510 62.015 63.100 -0.958 0.000 0.811 506 P CB 0.544 31.557 31.700 -1.145 0.000 1.035 507 W N 0.705 121.811 121.300 -0.323 0.000 2.702 507 W HA 0.376 5.036 4.660 0.000 0.000 0.331 507 W C -0.766 175.697 176.519 -0.093 0.000 1.049 507 W CA -0.226 56.991 57.345 -0.214 0.000 1.230 507 W CB 1.316 30.585 29.460 -0.318 0.000 1.408 507 W HN 0.358 nan 8.180 nan 0.000 0.492 508 W N 3.509 124.973 121.300 0.274 0.000 2.287 508 W HA 0.247 4.907 4.660 -0.001 0.000 0.313 508 W C 1.201 177.881 176.519 0.267 0.000 1.267 508 W CA -0.601 56.879 57.345 0.225 0.000 1.201 508 W CB 0.527 30.065 29.460 0.131 0.000 1.196 508 W HN 0.150 nan 8.180 nan 0.000 0.536 509 V N 3.104 123.339 119.914 0.535 0.000 2.243 509 V HA -0.461 3.659 4.120 -0.001 0.000 0.258 509 V C 2.488 178.727 176.094 0.241 0.000 1.073 509 V CA 2.670 65.181 62.300 0.352 0.000 1.069 509 V CB -0.877 31.146 31.823 0.333 0.000 0.681 509 V HN 0.754 nan 8.190 nan 0.000 0.457 510 R N -0.524 120.120 120.500 0.239 0.000 2.152 510 R HA -0.182 4.158 4.340 -0.001 0.000 0.232 510 R C 1.908 178.298 176.300 0.149 0.000 1.117 510 R CA 1.926 58.109 56.100 0.138 0.000 0.981 510 R CB -0.265 30.073 30.300 0.063 0.000 0.870 510 R HN 0.639 nan 8.270 nan 0.000 0.451 511 D N 0.318 120.878 120.400 0.266 0.000 2.149 511 D HA -0.092 4.547 4.640 -0.001 0.000 0.206 511 D C 1.991 178.407 176.300 0.194 0.000 0.967 511 D CA 0.776 54.970 54.000 0.323 0.000 0.848 511 D CB -0.149 40.980 40.800 0.548 0.000 0.998 511 D HN 0.212 nan 8.370 nan 0.000 0.474 512 L N 1.144 122.393 121.223 0.043 0.000 1.990 512 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 512 L C 2.575 179.339 176.870 -0.178 0.000 1.072 512 L CA 1.595 56.224 54.840 -0.353 0.000 0.755 512 L CB -0.457 41.363 42.059 -0.398 0.000 0.889 512 L HN -0.016 nan 8.230 nan 0.000 0.432 513 A N -0.281 122.510 122.820 -0.048 0.000 1.917 513 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 513 A C 2.291 179.861 177.584 -0.024 0.000 1.182 513 A CA 2.187 54.208 52.037 -0.027 0.000 0.633 513 A CB -0.485 18.524 19.000 0.015 0.000 0.819 513 A HN 0.367 nan 8.150 nan 0.000 0.448 514 K N -1.053 119.350 120.400 0.006 0.000 2.097 514 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 514 K C 2.114 178.712 176.600 -0.003 0.000 1.049 514 K CA 1.496 57.791 56.287 0.013 0.000 0.933 514 K CB -0.059 32.467 32.500 0.044 0.000 0.717 514 K HN 0.478 nan 8.250 nan 0.000 0.442 515 E N 0.090 120.276 120.200 -0.023 0.000 2.107 515 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 515 E C 1.324 177.871 176.600 -0.089 0.000 0.982 515 E CA 1.426 57.798 56.400 -0.047 0.000 0.809 515 E CB 0.143 29.789 29.700 -0.089 0.000 0.756 515 E HN 0.327 nan 8.360 nan 0.000 0.459 516 T N -3.495 110.987 114.554 -0.120 0.000 3.134 516 T HA 0.339 4.689 4.350 -0.001 0.000 0.260 516 T C 1.217 175.873 174.700 -0.075 0.000 1.027 516 T CA 0.180 62.210 62.100 -0.116 0.000 0.913 516 T CB 0.151 68.924 68.868 -0.159 0.000 1.046 516 T HN 0.233 nan 8.240 nan 0.000 0.553 517 G N 2.019 110.787 108.800 -0.053 0.000 2.321 517 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.287 517 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.287 517 G C 0.180 175.060 174.900 -0.032 0.000 1.018 517 G CA 0.641 45.719 45.100 -0.036 0.000 0.855 517 G HN 1.213 nan 8.290 nan 0.000 0.507 518 T N -2.050 112.483 114.554 -0.035 0.000 2.888 518 T HA 0.532 4.881 4.350 -0.001 0.000 0.284 518 T C 0.078 174.771 174.700 -0.011 0.000 1.017 518 T CA -0.038 62.046 62.100 -0.026 0.000 1.022 518 T CB 2.109 70.957 68.868 -0.033 0.000 1.013 518 T HN 0.291 nan 8.240 nan 0.000 0.465 519 D N 1.810 122.208 120.400 -0.004 0.000 2.488 519 D HA -0.051 4.588 4.640 -0.001 0.000 0.238 519 D C 0.993 177.302 176.300 0.015 0.000 1.138 519 D CA 0.153 54.156 54.000 0.005 0.000 0.873 519 D CB 1.043 41.846 40.800 0.007 0.000 1.183 519 D HN 0.868 nan 8.370 nan 0.000 0.458 520 E N 2.210 122.423 120.200 0.022 0.000 2.049 520 E HA -0.325 4.025 4.350 -0.001 0.000 0.198 520 E C 1.513 178.144 176.600 0.052 0.000 1.007 520 E CA 1.375 57.798 56.400 0.039 0.000 0.809 520 E CB 0.102 29.824 29.700 0.038 0.000 0.749 520 E HN 0.419 nan 8.360 nan 0.000 0.450 521 Q N 0.449 120.275 119.800 0.044 0.000 2.050 521 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 521 Q C 1.917 177.945 176.000 0.048 0.000 0.980 521 Q CA 1.981 57.814 55.803 0.049 0.000 0.840 521 Q CB -0.751 28.009 28.738 0.037 0.000 0.898 521 Q HN 0.382 nan 8.270 nan 0.000 0.424 522 A N 0.306 123.146 122.820 0.034 0.000 1.873 522 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 522 A C 2.165 179.770 177.584 0.034 0.000 1.193 522 A CA 2.381 54.435 52.037 0.029 0.000 0.629 522 A CB -0.837 18.172 19.000 0.015 0.000 0.826 522 A HN 0.504 nan 8.150 nan 0.000 0.447 523 M N -0.434 119.187 119.600 0.034 0.000 2.089 523 M HA -0.219 4.260 4.480 -0.001 0.000 0.257 523 M C 2.128 178.474 176.300 0.076 0.000 1.071 523 M CA 2.360 57.687 55.300 0.046 0.000 1.096 523 M CB -0.446 32.178 32.600 0.039 0.000 1.330 523 M HN 0.489 nan 8.290 nan 0.000 0.403 524 R N -0.322 120.237 120.500 0.098 0.000 2.096 524 R HA -0.184 4.156 4.340 -0.001 0.000 0.240 524 R C 2.066 178.433 176.300 0.112 0.000 1.139 524 R CA 2.083 58.265 56.100 0.137 0.000 0.952 524 R CB -0.506 29.874 30.300 0.134 0.000 0.854 524 R HN 0.485 nan 8.270 nan 0.000 0.436 525 L N -0.325 120.947 121.223 0.081 0.000 2.056 525 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 525 L C 2.806 179.718 176.870 0.071 0.000 1.078 525 L CA 1.836 56.719 54.840 0.071 0.000 0.749 525 L CB -0.936 41.158 42.059 0.058 0.000 0.901 525 L HN 0.445 nan 8.230 nan 0.000 0.433 526 T N -0.067 114.526 114.554 0.065 0.000 2.720 526 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 526 T C 1.881 176.610 174.700 0.047 0.000 1.037 526 T CA 1.379 63.524 62.100 0.075 0.000 1.144 526 T CB -0.217 68.649 68.868 -0.002 0.000 0.864 526 T HN 0.238 nan 8.240 nan 0.000 0.444 527 L N 0.144 121.352 121.223 -0.024 0.000 2.156 527 L HA 0.098 4.438 4.340 -0.001 0.000 0.208 527 L C 3.099 179.841 176.870 -0.214 0.000 1.095 527 L CA 1.316 56.014 54.840 -0.237 0.000 0.770 527 L CB -0.588 41.198 42.059 -0.455 0.000 0.914 527 L HN 0.283 nan 8.230 nan 0.000 0.439 528 R N -0.015 120.486 120.500 0.001 0.000 2.081 528 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 528 R C 2.362 178.649 176.300 -0.022 0.000 1.131 528 R CA 1.333 57.478 56.100 0.075 0.000 0.960 528 R CB 0.029 30.393 30.300 0.107 0.000 0.856 528 R HN 0.354 nan 8.270 nan 0.000 0.436 529 Q N 0.121 119.890 119.800 -0.052 0.000 2.046 529 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 529 Q C 2.175 177.956 176.000 -0.364 0.000 0.975 529 Q CA 1.541 57.237 55.803 -0.179 0.000 0.836 529 Q CB -0.460 28.195 28.738 -0.139 0.000 0.896 529 Q HN 0.442 nan 8.270 nan 0.000 0.428 530 A N 1.382 124.012 122.820 -0.316 0.000 1.948 530 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 530 A C 2.307 179.669 177.584 -0.370 0.000 1.177 530 A CA 2.213 53.921 52.037 -0.548 0.000 0.636 530 A CB -0.639 17.810 19.000 -0.917 0.000 0.815 530 A HN 0.386 nan 8.150 nan 0.000 0.449 531 A N -1.715 120.983 122.820 -0.203 0.000 1.970 531 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 531 A C 2.089 179.631 177.584 -0.069 0.000 1.170 531 A CA 1.201 53.205 52.037 -0.055 0.000 0.645 531 A CB -0.365 18.727 19.000 0.154 0.000 0.816 531 A HN 0.544 nan 8.150 nan 0.000 0.447 532 Q N -0.212 119.523 119.800 -0.108 0.000 2.170 532 Q HA -0.186 4.154 4.340 -0.001 0.000 0.203 532 Q C 1.974 177.879 176.000 -0.159 0.000 0.976 532 Q CA 1.389 57.123 55.803 -0.115 0.000 0.858 532 Q CB -0.203 28.459 28.738 -0.127 0.000 0.907 532 Q HN 0.761 nan 8.270 nan 0.000 0.433 533 Q N -1.010 118.643 119.800 -0.245 0.000 2.291 533 Q HA -0.030 4.310 4.340 -0.001 0.000 0.205 533 Q C 1.024 176.933 176.000 -0.152 0.000 0.970 533 Q CA 1.081 56.739 55.803 -0.241 0.000 0.876 533 Q CB 0.220 28.744 28.738 -0.357 0.000 0.935 533 Q HN 0.523 nan 8.270 nan 0.000 0.455 534 G N 0.922 109.648 108.800 -0.122 0.000 2.140 534 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.211 534 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.211 534 G C 0.610 175.468 174.900 -0.069 0.000 1.013 534 G CA 0.347 45.403 45.100 -0.072 0.000 0.705 534 G HN 0.370 nan 8.290 nan 0.000 0.508 535 I N -0.226 120.280 120.570 -0.107 0.000 2.810 535 I HA 0.327 4.497 4.170 -0.001 0.000 0.262 535 I C 1.396 177.461 176.117 -0.086 0.000 1.131 535 I CA 0.913 62.166 61.300 -0.078 0.000 1.453 535 I CB 0.078 38.021 38.000 -0.095 0.000 1.161 535 I HN 0.440 nan 8.210 nan 0.000 0.444 536 I N -1.816 118.683 120.570 -0.120 0.000 2.865 536 I HA 0.561 4.731 4.170 -0.001 0.000 0.302 536 I C -0.524 175.638 176.117 0.075 0.000 1.140 536 I CA -0.515 60.729 61.300 -0.092 0.000 1.021 536 I CB 2.418 40.235 38.000 -0.306 0.000 1.233 536 I HN -0.183 nan 8.210 nan 0.000 0.427 537 T N 2.528 117.163 114.554 0.135 0.000 2.841 537 T HA 0.778 5.128 4.350 -0.001 0.000 0.285 537 T C -0.286 174.416 174.700 0.002 0.000 0.991 537 T CA -0.483 61.658 62.100 0.069 0.000 0.966 537 T CB 1.406 70.223 68.868 -0.085 0.000 0.962 537 T HN 1.025 nan 8.240 nan 0.000 0.438 538 A N 5.082 127.803 122.820 -0.165 0.000 2.347 538 A HA 0.502 4.822 4.320 -0.001 0.000 0.287 538 A C 1.568 178.969 177.584 -0.306 0.000 1.199 538 A CA -0.816 50.901 52.037 -0.533 0.000 0.851 538 A CB -0.583 17.977 19.000 -0.734 0.000 1.118 538 A HN 1.093 nan 8.150 nan 0.000 0.525 539 I N 1.031 121.421 120.570 -0.301 0.000 2.761 539 I HA 0.227 4.397 4.170 -0.001 0.000 0.261 539 I C 0.148 176.223 176.117 -0.070 0.000 1.198 539 I CA 0.523 61.699 61.300 -0.207 0.000 1.482 539 I CB -0.213 37.690 38.000 -0.162 0.000 1.100 539 I HN 0.285 nan 8.210 nan 0.000 0.445 540 V N 0.690 120.516 119.914 -0.146 0.000 3.178 540 V HA 0.217 4.337 4.120 -0.001 0.000 0.302 540 V C -0.701 175.328 176.094 -0.108 0.000 1.262 540 V CA -1.152 61.107 62.300 -0.068 0.000 1.030 540 V CB 2.545 34.340 31.823 -0.047 0.000 1.074 540 V HN 0.252 nan 8.190 nan 0.000 0.438 541 K N 2.443 122.850 120.400 0.011 0.000 2.436 541 K HA 0.137 4.456 4.320 -0.001 0.000 0.282 541 K C 0.036 176.714 176.600 0.130 0.000 1.044 541 K CA 1.040 57.347 56.287 0.035 0.000 1.028 541 K CB 0.050 32.605 32.500 0.091 0.000 0.919 541 K HN 0.728 nan 8.250 nan 0.000 0.474 542 D N 1.435 121.849 120.400 0.023 0.000 2.839 542 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 542 D C -0.763 175.618 176.300 0.134 0.000 0.988 542 D CA 0.893 55.042 54.000 0.248 0.000 1.009 542 D CB -0.488 40.604 40.800 0.487 0.000 1.067 542 D HN 0.621 nan 8.370 nan 0.000 0.444 543 R N 0.262 120.514 120.500 -0.413 0.000 2.409 543 R HA 0.472 4.811 4.340 -0.001 0.000 0.313 543 R C -1.269 174.733 176.300 -0.496 0.000 0.953 543 R CA -0.377 55.334 56.100 -0.649 0.000 0.849 543 R CB 0.900 30.435 30.300 -1.276 0.000 1.171 543 R HN -0.053 nan 8.270 nan 0.000 0.458 544 Y N 2.560 122.801 120.300 -0.098 0.000 2.409 544 Y HA 0.367 4.917 4.550 -0.001 0.000 0.343 544 Y C -0.616 175.349 175.900 0.108 0.000 0.973 544 Y CA -0.639 57.518 58.100 0.094 0.000 1.064 544 Y CB 1.944 40.610 38.460 0.344 0.000 1.207 544 Y HN 0.448 nan 8.280 nan 0.000 0.452 545 Y N 1.826 122.290 120.300 0.274 0.000 2.446 545 Y HA 0.426 4.976 4.550 -0.001 0.000 0.338 545 Y C 0.139 176.114 175.900 0.125 0.000 1.055 545 Y CA -1.379 56.871 58.100 0.249 0.000 1.101 545 Y CB 1.437 39.966 38.460 0.115 0.000 1.221 545 Y HN 0.533 nan 8.280 nan 0.000 0.460 546 R N 1.549 122.238 120.500 0.315 0.000 2.640 546 R HA 0.017 4.356 4.340 -0.001 0.000 0.270 546 R C -0.168 176.162 176.300 0.049 0.000 1.024 546 R CA -0.102 56.044 56.100 0.076 0.000 1.085 546 R CB 0.395 30.761 30.300 0.110 0.000 0.963 546 R HN 0.669 nan 8.270 nan 0.000 0.426 547 N N 1.616 120.313 118.700 -0.005 0.000 2.289 547 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 547 N C 0.654 176.136 175.510 -0.047 0.000 1.016 547 N CA 1.721 54.757 53.050 -0.023 0.000 0.872 547 N CB -0.188 38.290 38.487 -0.016 0.000 0.973 547 N HN 0.790 nan 8.380 nan 0.000 0.433 548 D N -0.358 120.015 120.400 -0.044 0.000 2.234 548 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 548 D C 1.768 177.980 176.300 -0.148 0.000 0.962 548 D CA 0.557 54.516 54.000 -0.068 0.000 0.855 548 D CB -0.199 40.579 40.800 -0.037 0.000 0.951 548 D HN -0.096 nan 8.370 nan 0.000 0.500 549 R N 0.650 121.042 120.500 -0.180 0.000 2.073 549 R HA -0.010 4.330 4.340 -0.001 0.000 0.234 549 R C 2.243 178.088 176.300 -0.759 0.000 1.134 549 R CA 0.455 56.291 56.100 -0.440 0.000 0.952 549 R CB -0.868 29.266 30.300 -0.275 0.000 0.850 549 R HN 0.257 nan 8.270 nan 0.000 0.433 550 I N 0.511 120.829 120.570 -0.419 0.000 2.185 550 I HA -0.263 3.907 4.170 -0.001 0.000 0.246 550 I C 2.370 178.485 176.117 -0.005 0.000 1.088 550 I CA 1.241 62.442 61.300 -0.165 0.000 1.347 550 I CB -1.251 36.692 38.000 -0.096 0.000 1.041 550 I HN -0.066 nan 8.210 nan 0.000 0.415 551 V N 0.869 120.734 119.914 -0.082 0.000 2.490 551 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 551 V C 2.435 178.476 176.094 -0.088 0.000 1.061 551 V CA 1.633 63.895 62.300 -0.064 0.000 1.064 551 V CB -0.663 31.124 31.823 -0.060 0.000 0.670 551 V HN 0.456 nan 8.190 nan 0.000 0.461 552 E N -0.371 119.719 120.200 -0.183 0.000 2.072 552 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 552 E C 2.147 178.748 176.600 0.001 0.000 0.985 552 E CA 1.311 57.620 56.400 -0.150 0.000 0.801 552 E CB -0.255 29.291 29.700 -0.255 0.000 0.750 552 E HN 0.641 nan 8.360 nan 0.000 0.452 553 F N 1.203 121.190 119.950 0.061 0.000 2.126 553 F HA -0.226 4.301 4.527 0.000 0.000 0.299 553 F C 2.611 178.403 175.800 -0.013 0.000 1.096 553 F CA 0.375 58.477 58.000 0.170 0.000 1.255 553 F CB -0.233 38.960 39.000 0.322 0.000 0.997 553 F HN 0.073 nan 8.300 nan 0.000 0.479 554 A N 0.342 123.164 122.820 0.003 0.000 1.972 554 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 554 A C 1.940 179.459 177.584 -0.108 0.000 1.169 554 A CA 1.783 53.529 52.037 -0.485 0.000 0.635 554 A CB -0.720 17.844 19.000 -0.726 0.000 0.810 554 A HN 0.396 nan 8.150 nan 0.000 0.446 555 N N -0.588 118.106 118.700 -0.009 0.000 2.300 555 N HA -0.036 4.704 4.740 -0.001 0.000 0.179 555 N C 1.772 177.331 175.510 0.081 0.000 1.016 555 N CA 1.299 54.376 53.050 0.045 0.000 0.876 555 N CB -0.273 38.230 38.487 0.028 0.000 0.979 555 N HN 0.539 nan 8.380 nan 0.000 0.432 556 M N 0.711 120.395 119.600 0.140 0.000 2.108 556 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 556 M C 2.070 178.467 176.300 0.161 0.000 1.066 556 M CA 1.437 56.861 55.300 0.208 0.000 1.107 556 M CB -0.438 32.394 32.600 0.387 0.000 1.356 556 M HN 0.053 nan 8.290 nan 0.000 0.406 557 I N -0.141 120.460 120.570 0.052 0.000 2.208 557 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 557 I C 2.631 178.736 176.117 -0.020 0.000 1.097 557 I CA 1.399 62.650 61.300 -0.081 0.000 1.363 557 I CB -0.442 37.428 38.000 -0.217 0.000 1.051 557 I HN 0.284 nan 8.210 nan 0.000 0.413 558 R N 0.563 121.083 120.500 0.032 0.000 2.081 558 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 558 R C 1.879 178.192 176.300 0.021 0.000 1.131 558 R CA 1.692 57.806 56.100 0.023 0.000 0.960 558 R CB -0.501 29.835 30.300 0.060 0.000 0.856 558 R HN 0.378 nan 8.270 nan 0.000 0.436 559 D N 0.816 121.242 120.400 0.043 0.000 2.097 559 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 559 D C 2.014 178.338 176.300 0.041 0.000 0.989 559 D CA 1.100 55.126 54.000 0.044 0.000 0.827 559 D CB -0.204 40.632 40.800 0.060 0.000 0.966 559 D HN 0.147 nan 8.370 nan 0.000 0.456 560 L N 0.282 121.537 121.223 0.054 0.000 2.109 560 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 560 L C 2.045 178.927 176.870 0.020 0.000 1.086 560 L CA 0.939 55.810 54.840 0.051 0.000 0.760 560 L CB -0.270 41.841 42.059 0.086 0.000 0.910 560 L HN -0.059 nan 8.230 nan 0.000 0.437 561 D N -0.442 119.956 120.400 -0.004 0.000 2.158 561 D HA -0.262 4.378 4.640 -0.001 0.000 0.197 561 D C 2.260 178.552 176.300 -0.014 0.000 0.995 561 D CA 1.303 55.288 54.000 -0.025 0.000 0.846 561 D CB 0.166 40.931 40.800 -0.058 0.000 0.941 561 D HN 0.256 nan 8.370 nan 0.000 0.456 562 Q N -0.833 118.964 119.800 -0.004 0.000 2.302 562 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 562 Q C 1.669 177.671 176.000 0.005 0.000 0.936 562 Q CA 0.454 56.256 55.803 -0.002 0.000 0.886 562 Q CB 0.306 29.044 28.738 0.001 0.000 0.986 562 Q HN 0.399 nan 8.270 nan 0.000 0.487 563 E N -1.024 119.184 120.200 0.012 0.000 2.112 563 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 563 E C 1.578 178.185 176.600 0.012 0.000 0.979 563 E CA 1.088 57.497 56.400 0.014 0.000 0.814 563 E CB 0.278 29.991 29.700 0.022 0.000 0.762 563 E HN 0.305 nan 8.360 nan 0.000 0.460 564 C N -1.442 117.865 119.300 0.011 0.000 3.097 564 C HA 0.442 4.902 4.460 -0.001 0.000 0.335 564 C C 1.771 176.762 174.990 0.002 0.000 1.283 564 C CA 0.150 59.174 59.018 0.011 0.000 1.778 564 C CB 0.296 28.048 27.740 0.020 0.000 2.365 564 C HN 0.675 nan 8.230 nan 0.000 0.627 565 G N 1.239 110.037 108.800 -0.005 0.000 2.232 565 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.226 565 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.226 565 G C 0.191 175.077 174.900 -0.022 0.000 0.996 565 G CA 0.799 45.891 45.100 -0.014 0.000 0.626 565 G HN 1.304 nan 8.290 nan 0.000 0.509 566 S N -1.782 113.909 115.700 -0.014 0.000 2.655 566 S HA 0.686 5.156 4.470 -0.001 0.000 0.266 566 S C -1.000 173.602 174.600 0.003 0.000 1.149 566 S CA 0.444 58.633 58.200 -0.018 0.000 0.818 566 S CB 1.653 64.841 63.200 -0.020 0.000 1.130 566 S HN 0.929 nan 8.310 nan 0.000 0.476 567 T N 1.513 116.073 114.554 0.009 0.000 2.791 567 T HA 0.685 5.034 4.350 -0.001 0.000 0.288 567 T C 0.220 174.983 174.700 0.105 0.000 0.999 567 T CA -0.415 61.702 62.100 0.028 0.000 0.952 567 T CB -0.094 68.731 68.868 -0.072 0.000 0.938 567 T HN 1.183 nan 8.240 nan 0.000 0.444 568 C N 1.284 120.655 119.300 0.118 0.000 2.505 568 C HA 0.943 5.403 4.460 -0.001 0.000 0.358 568 C C 2.147 177.248 174.990 0.184 0.000 1.226 568 C CA -0.493 58.623 59.018 0.165 0.000 1.900 568 C CB 0.294 28.093 27.740 0.097 0.000 2.306 568 C HN 0.926 nan 8.230 nan 0.000 0.512 569 A N 1.219 124.155 122.820 0.193 0.000 1.873 569 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 569 A C 2.375 180.049 177.584 0.151 0.000 1.193 569 A CA 3.120 55.264 52.037 0.179 0.000 0.629 569 A CB -1.497 17.593 19.000 0.151 0.000 0.826 569 A HN 1.779 nan 8.150 nan 0.000 0.447 570 A N -0.136 122.749 122.820 0.108 0.000 1.865 570 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 570 A C 1.809 179.439 177.584 0.076 0.000 1.191 570 A CA 2.113 54.195 52.037 0.075 0.000 0.623 570 A CB -0.759 18.275 19.000 0.057 0.000 0.826 570 A HN 0.492 nan 8.150 nan 0.000 0.444 571 D N -1.343 119.116 120.400 0.098 0.000 2.117 571 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 571 D C 1.680 178.069 176.300 0.148 0.000 0.987 571 D CA 1.092 55.153 54.000 0.102 0.000 0.829 571 D CB -0.444 40.417 40.800 0.102 0.000 0.961 571 D HN 0.547 nan 8.370 nan 0.000 0.460 572 F N 1.601 121.554 119.950 0.005 0.000 2.146 572 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 572 F C 2.346 178.131 175.800 -0.026 0.000 1.096 572 F CA 1.139 59.130 58.000 -0.015 0.000 1.275 572 F CB 0.198 39.179 39.000 -0.032 0.000 1.008 572 F HN -0.116 nan 8.300 nan 0.000 0.480 573 R N 0.336 120.807 120.500 -0.049 0.000 2.148 573 R HA -0.098 4.241 4.340 -0.001 0.000 0.223 573 R C 1.451 177.678 176.300 -0.123 0.000 1.088 573 R CA 1.799 57.805 56.100 -0.157 0.000 0.985 573 R CB -1.256 29.005 30.300 -0.066 0.000 0.880 573 R HN 0.147 nan 8.270 nan 0.000 0.451 574 D N 0.771 121.138 120.400 -0.056 0.000 2.078 574 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 574 D C 1.844 178.110 176.300 -0.057 0.000 0.990 574 D CA 1.434 55.412 54.000 -0.037 0.000 0.827 574 D CB -0.311 40.489 40.800 -0.001 0.000 0.975 574 D HN 0.144 nan 8.370 nan 0.000 0.451 575 R N 0.288 120.754 120.500 -0.056 0.000 2.091 575 R HA -0.086 4.253 4.340 -0.001 0.000 0.238 575 R C 2.064 178.290 176.300 -0.124 0.000 1.136 575 R CA 0.737 56.804 56.100 -0.056 0.000 0.959 575 R CB -0.812 29.494 30.300 0.010 0.000 0.856 575 R HN 0.132 nan 8.270 nan 0.000 0.437 576 L N -0.583 120.473 121.223 -0.279 0.000 2.217 576 L HA 0.211 4.550 4.340 -0.001 0.000 0.211 576 L C 1.006 177.783 176.870 -0.156 0.000 1.107 576 L CA 1.837 56.497 54.840 -0.301 0.000 0.783 576 L CB -0.474 41.205 42.059 -0.634 0.000 0.919 576 L HN 0.526 nan 8.230 nan 0.000 0.442 577 G N -0.801 107.920 108.800 -0.131 0.000 2.198 577 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.257 577 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.257 577 G C 0.085 174.939 174.900 -0.076 0.000 1.042 577 G CA 0.363 45.416 45.100 -0.078 0.000 0.791 577 G HN 0.331 nan 8.290 nan 0.000 0.502 578 V N -0.847 119.003 119.914 -0.107 0.000 3.126 578 V HA 0.906 5.026 4.120 -0.001 0.000 0.314 578 V C 1.251 177.303 176.094 -0.070 0.000 1.138 578 V CA -0.032 62.215 62.300 -0.088 0.000 1.034 578 V CB 1.985 33.738 31.823 -0.116 0.000 1.075 578 V HN 0.961 nan 8.190 nan 0.000 0.442 579 G N 0.683 109.456 108.800 -0.044 0.000 2.614 579 G HA2 0.190 4.149 3.960 -0.001 0.000 0.239 579 G HA3 0.190 4.149 3.960 -0.001 0.000 0.239 579 G C 0.690 175.578 174.900 -0.021 0.000 1.240 579 G CA 0.305 45.391 45.100 -0.022 0.000 0.842 579 G HN 0.896 nan 8.290 nan 0.000 0.584 580 R N 0.790 121.290 120.500 -0.000 0.000 2.120 580 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 580 R C 2.258 178.579 176.300 0.035 0.000 1.123 580 R CA 1.768 57.880 56.100 0.020 0.000 0.975 580 R CB -0.191 30.128 30.300 0.031 0.000 0.866 580 R HN 0.621 nan 8.270 nan 0.000 0.446 581 K N 0.609 121.030 120.400 0.035 0.000 2.057 581 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 581 K C 2.075 178.701 176.600 0.044 0.000 1.049 581 K CA 1.439 57.756 56.287 0.049 0.000 0.931 581 K CB -0.176 32.360 32.500 0.059 0.000 0.714 581 K HN 0.318 nan 8.250 nan 0.000 0.440 582 L N 0.618 121.852 121.223 0.019 0.000 2.027 582 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 582 L C 2.515 179.386 176.870 0.001 0.000 1.074 582 L CA 1.436 56.276 54.840 0.000 0.000 0.745 582 L CB -0.606 41.438 42.059 -0.026 0.000 0.898 582 L HN 0.355 nan 8.230 nan 0.000 0.433 583 A N 0.571 123.383 122.820 -0.012 0.000 1.884 583 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 583 A C 2.080 179.767 177.584 0.171 0.000 1.197 583 A CA 2.177 54.255 52.037 0.068 0.000 0.637 583 A CB -0.824 18.199 19.000 0.039 0.000 0.827 583 A HN 0.490 nan 8.150 nan 0.000 0.450 584 I N -0.811 119.823 120.570 0.107 0.000 2.252 584 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 584 I C 2.790 178.952 176.117 0.075 0.000 1.102 584 I CA 1.521 62.875 61.300 0.090 0.000 1.385 584 I CB -0.741 37.318 38.000 0.097 0.000 1.064 584 I HN 0.496 nan 8.210 nan 0.000 0.414 585 Q N 0.790 120.630 119.800 0.067 0.000 2.077 585 Q HA -0.228 4.111 4.340 -0.001 0.000 0.206 585 Q C 2.348 178.385 176.000 0.062 0.000 0.989 585 Q CA 1.743 57.579 55.803 0.055 0.000 0.853 585 Q CB -0.171 28.581 28.738 0.023 0.000 0.907 585 Q HN 0.546 nan 8.270 nan 0.000 0.418 586 I N 0.351 120.959 120.570 0.064 0.000 2.202 586 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 586 I C 2.219 178.428 176.117 0.153 0.000 1.091 586 I CA 1.037 62.378 61.300 0.068 0.000 1.368 586 I CB -0.238 37.793 38.000 0.051 0.000 1.058 586 I HN 0.186 nan 8.210 nan 0.000 0.410 587 L N 0.240 121.511 121.223 0.080 0.000 2.083 587 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 587 L C 2.449 179.299 176.870 -0.032 0.000 1.083 587 L CA 1.460 56.236 54.840 -0.106 0.000 0.752 587 L CB -0.510 41.219 42.059 -0.551 0.000 0.899 587 L HN 0.257 nan 8.230 nan 0.000 0.433 588 E N -1.030 119.192 120.200 0.037 0.000 2.208 588 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 588 E C 1.922 178.570 176.600 0.081 0.000 0.988 588 E CA 0.894 57.352 56.400 0.098 0.000 0.828 588 E CB -0.091 29.673 29.700 0.106 0.000 0.763 588 E HN 0.469 nan 8.360 nan 0.000 0.478 589 Y N 0.450 120.716 120.300 -0.057 0.000 2.081 589 Y HA -0.306 4.243 4.550 -0.001 0.000 0.280 589 Y C 1.773 177.593 175.900 -0.133 0.000 1.163 589 Y CA 1.794 59.801 58.100 -0.155 0.000 1.135 589 Y CB -0.350 37.917 38.460 -0.323 0.000 0.970 589 Y HN -0.038 nan 8.280 nan 0.000 0.498 590 F N 0.469 120.365 119.950 -0.091 0.000 2.186 590 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 590 F C 2.172 177.949 175.800 -0.039 0.000 1.090 590 F CA 1.199 59.149 58.000 -0.083 0.000 1.307 590 F CB -0.326 38.769 39.000 0.158 0.000 1.019 590 F HN 0.101 nan 8.300 nan 0.000 0.489 591 D N 0.312 120.812 120.400 0.166 0.000 2.104 591 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 591 D C 2.172 178.490 176.300 0.030 0.000 0.994 591 D CA 1.381 55.455 54.000 0.124 0.000 0.830 591 D CB -0.372 40.520 40.800 0.154 0.000 0.959 591 D HN 0.364 nan 8.370 nan 0.000 0.452 592 R N 0.937 121.413 120.500 -0.040 0.000 2.275 592 R HA 0.083 4.423 4.340 -0.001 0.000 0.199 592 R C 2.166 178.393 176.300 -0.121 0.000 0.989 592 R CA 0.543 56.602 56.100 -0.069 0.000 1.016 592 R CB -0.636 29.634 30.300 -0.051 0.000 0.918 592 R HN 0.319 nan 8.270 nan 0.000 0.473 593 I N -2.786 117.659 120.570 -0.208 0.000 3.578 593 I HA 0.445 4.615 4.170 -0.001 0.000 0.295 593 I C 0.998 177.105 176.117 -0.017 0.000 1.280 593 I CA 0.498 61.702 61.300 -0.161 0.000 1.347 593 I CB 0.415 38.227 38.000 -0.314 0.000 1.051 593 I HN 0.231 nan 8.210 nan 0.000 0.460 594 G N 1.033 109.848 108.800 0.024 0.000 2.141 594 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.242 594 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.242 594 G C 0.534 175.494 174.900 0.100 0.000 0.982 594 G CA 0.355 45.483 45.100 0.046 0.000 0.662 594 G HN 0.475 nan 8.290 nan 0.000 0.527 595 F N 2.451 122.414 119.950 0.021 0.000 2.113 595 F HA 0.182 4.709 4.527 -0.001 0.000 0.297 595 F C 1.766 177.563 175.800 -0.005 0.000 1.103 595 F CA 2.431 60.452 58.000 0.035 0.000 1.248 595 F CB -0.129 38.954 39.000 0.139 0.000 0.999 595 F HN 0.402 nan 8.300 nan 0.000 0.475 596 T N -0.043 114.487 114.554 -0.039 0.000 2.910 596 T HA 0.589 4.939 4.350 -0.001 0.000 0.287 596 T C -0.678 174.024 174.700 0.002 0.000 1.050 596 T CA -1.147 60.893 62.100 -0.100 0.000 1.011 596 T CB 2.258 71.133 68.868 0.012 0.000 1.195 596 T HN 0.334 nan 8.240 nan 0.000 0.540 597 R N 0.310 120.804 120.500 -0.010 0.000 2.744 597 R HA 0.582 4.921 4.340 -0.001 0.000 0.279 597 R C -1.021 175.258 176.300 -0.035 0.000 0.977 597 R CA -1.021 55.077 56.100 -0.004 0.000 0.906 597 R CB 1.979 32.258 30.300 -0.034 0.000 1.197 597 R HN 0.749 nan 8.270 nan 0.000 0.463 598 R N 0.950 121.407 120.500 -0.072 0.000 2.308 598 R HA 0.425 4.765 4.340 -0.001 0.000 0.305 598 R C -0.841 175.362 176.300 -0.162 0.000 1.053 598 R CA -0.021 55.935 56.100 -0.239 0.000 0.957 598 R CB 0.878 31.036 30.300 -0.238 0.000 1.022 598 R HN 0.851 nan 8.270 nan 0.000 0.461 599 R N 2.791 123.182 120.500 -0.182 0.000 2.507 599 R HA 0.468 4.808 4.340 -0.001 0.000 0.298 599 R C 0.424 176.656 176.300 -0.113 0.000 1.087 599 R CA -0.120 55.911 56.100 -0.114 0.000 0.917 599 R CB 0.540 30.791 30.300 -0.082 0.000 1.173 599 R HN 1.080 nan 8.270 nan 0.000 0.472 600 G N 1.730 110.475 108.800 -0.092 0.000 2.583 600 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.292 600 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.292 600 G C 0.672 175.510 174.900 -0.103 0.000 1.203 600 G CA 0.547 45.603 45.100 -0.074 0.000 0.987 600 G HN 0.761 nan 8.290 nan 0.000 0.554 601 N N 2.218 120.875 118.700 -0.072 0.000 2.467 601 N HA 0.087 4.826 4.740 -0.001 0.000 0.184 601 N C 0.035 175.501 175.510 -0.074 0.000 1.106 601 N CA 0.951 53.970 53.050 -0.052 0.000 0.892 601 N CB -0.004 38.481 38.487 -0.003 0.000 0.969 601 N HN 0.518 nan 8.380 nan 0.000 0.454 602 D N 0.433 120.759 120.400 -0.123 0.000 2.210 602 D HA 0.157 4.797 4.640 -0.001 0.000 0.249 602 D C 0.021 176.169 176.300 -0.253 0.000 1.062 602 D CA 0.122 54.060 54.000 -0.103 0.000 0.891 602 D CB 1.085 41.846 40.800 -0.066 0.000 1.186 602 D HN 0.120 nan 8.370 nan 0.000 0.432 603 H N 1.869 120.910 119.070 -0.049 0.000 2.595 603 H HA 0.331 4.886 4.556 -0.001 0.000 0.313 603 H C -0.159 175.106 175.328 -0.105 0.000 1.023 603 H CA -0.416 55.590 56.048 -0.070 0.000 1.218 603 H CB 1.296 31.013 29.762 -0.074 0.000 1.403 603 H HN 0.122 nan 8.280 nan 0.000 0.477 604 L N 3.840 125.042 121.223 -0.036 0.000 2.322 604 L HA 0.305 4.644 4.340 -0.001 0.000 0.279 604 L C 0.452 177.236 176.870 -0.144 0.000 1.036 604 L CA -0.880 53.910 54.840 -0.084 0.000 0.807 604 L CB 1.775 43.786 42.059 -0.080 0.000 1.226 604 L HN 0.369 nan 8.230 nan 0.000 0.433 605 L N 3.251 124.355 121.223 -0.200 0.000 2.477 605 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 605 L C 1.236 177.960 176.870 -0.244 0.000 1.157 605 L CA 0.515 55.160 54.840 -0.324 0.000 0.889 605 L CB 0.706 42.576 42.059 -0.315 0.000 1.158 605 L HN 0.705 nan 8.230 nan 0.000 0.473 606 R N 1.341 121.678 120.500 -0.271 0.000 2.064 606 R HA 0.086 4.426 4.340 -0.001 0.000 0.210 606 R C -0.175 176.039 176.300 -0.143 0.000 1.221 606 R CA -0.005 56.000 56.100 -0.159 0.000 1.055 606 R CB 0.430 30.665 30.300 -0.109 0.000 0.946 606 R HN 0.773 nan 8.270 nan 0.000 0.459 607 D N 0.000 120.300 120.400 -0.167 0.000 6.856 607 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 607 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 607 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 607 D HN 0.000 nan 8.370 nan 0.000 0.683