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 1j4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASQTITVGSW GGPGGNGWDE GSYTGIRQIE LSYKEAIGSF SVIYDLNGDP DATA SEQUENCE FSGPKHTSKL PYKNVKIELK FPDEFLESVS GYTGPFSALA TPTPVVRSLT DATA SEQUENCE FKTNKGRTFG PYGDEEGTYF NLPIENGLIV GFKGRTGDLL DAIGIHMSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 2 S N 2.229 117.878 115.700 -0.086 0.000 2.580 2 S HA 0.586 5.055 4.470 -0.002 0.000 0.274 2 S C 0.098 174.642 174.600 -0.094 0.000 1.329 2 S CA -0.005 58.145 58.200 -0.082 0.000 1.036 2 S CB 0.770 63.919 63.200 -0.086 0.000 0.919 2 S HN 1.151 nan 8.310 nan 0.000 0.515 3 Q N 1.463 121.218 119.800 -0.076 0.000 2.248 3 Q HA 0.715 5.053 4.340 -0.002 0.000 0.263 3 Q C -0.903 175.056 176.000 -0.069 0.000 1.007 3 Q CA -0.963 54.797 55.803 -0.073 0.000 0.877 3 Q CB 1.373 30.083 28.738 -0.048 0.000 1.315 3 Q HN 0.703 nan 8.270 nan 0.000 0.454 4 T N -0.303 114.216 114.554 -0.059 0.000 2.930 4 T HA 0.516 4.865 4.350 -0.002 0.000 0.290 4 T C 0.065 174.778 174.700 0.023 0.000 1.052 4 T CA -0.855 61.228 62.100 -0.028 0.000 1.017 4 T CB 0.922 69.763 68.868 -0.045 0.000 1.137 4 T HN 0.559 nan 8.240 nan 0.000 0.511 5 I N 2.229 122.816 120.570 0.029 0.000 2.421 5 I HA 0.135 4.303 4.170 -0.002 0.000 0.291 5 I C 0.228 176.374 176.117 0.049 0.000 1.089 5 I CA 0.087 61.401 61.300 0.024 0.000 1.354 5 I CB 0.473 38.481 38.000 0.013 0.000 1.413 5 I HN 0.644 nan 8.210 nan 0.000 0.513 6 T N 6.545 121.119 114.554 0.033 0.000 2.794 6 T HA 0.286 4.634 4.350 -0.002 0.000 0.304 6 T C 0.005 174.640 174.700 -0.107 0.000 0.973 6 T CA -0.313 61.775 62.100 -0.019 0.000 0.972 6 T CB 0.577 69.433 68.868 -0.020 0.000 0.952 6 T HN 0.137 nan 8.240 nan 0.000 0.509 7 V N 3.717 123.563 119.914 -0.113 0.000 2.481 7 V HA 0.785 4.903 4.120 -0.002 0.000 0.286 7 V C 1.013 176.916 176.094 -0.320 0.000 1.042 7 V CA 0.827 63.042 62.300 -0.142 0.000 0.928 7 V CB 0.940 32.756 31.823 -0.012 0.000 0.986 7 V HN 1.174 nan 8.190 nan 0.000 0.462 8 G N 3.796 112.247 108.800 -0.582 0.000 2.578 8 G HA2 0.025 3.984 3.960 -0.002 0.000 0.232 8 G HA3 0.025 3.984 3.960 -0.002 0.000 0.232 8 G C 0.094 174.432 174.900 -0.935 0.000 1.176 8 G CA 0.240 44.584 45.100 -1.261 0.000 0.968 8 G HN 2.111 nan 8.290 nan 0.000 0.583 9 S N -1.409 113.752 115.700 -0.898 0.000 3.285 9 S HA 0.039 4.508 4.470 -0.002 0.000 0.787 9 S C -0.798 173.159 174.600 -1.071 0.000 0.607 9 S CA 1.032 58.818 58.200 -0.690 0.000 1.506 9 S CB -1.445 61.469 63.200 -0.476 0.000 1.010 9 S HN 1.629 nan 8.310 nan 0.000 0.914 10 W N 3.394 124.442 121.300 -0.420 0.000 2.968 10 W HA 0.558 5.216 4.660 -0.003 0.000 0.337 10 W C 0.433 176.738 176.519 -0.355 0.000 1.060 10 W CA 0.029 57.076 57.345 -0.497 0.000 1.240 10 W CB 1.599 30.398 29.460 -1.102 0.000 1.370 10 W HN 1.394 nan 8.180 nan 0.000 0.459 11 G N 0.681 109.460 108.800 -0.035 0.000 2.369 11 G HA2 0.354 4.313 3.960 -0.002 0.000 0.293 11 G HA3 0.354 4.313 3.960 -0.002 0.000 0.293 11 G C -0.758 174.136 174.900 -0.010 0.000 1.301 11 G CA -0.296 44.803 45.100 -0.000 0.000 0.913 11 G HN 0.641 nan 8.290 nan 0.000 0.540 12 G N -1.014 107.792 108.800 0.011 0.000 2.532 12 G HA2 0.729 4.688 3.960 -0.002 0.000 0.291 12 G HA3 0.729 4.688 3.960 -0.002 0.000 0.291 12 G C -1.123 173.768 174.900 -0.016 0.000 1.349 12 G CA -0.245 44.860 45.100 0.009 0.000 1.038 12 G HN 0.633 nan 8.290 nan 0.000 0.518 13 P HA 0.180 nan 4.420 nan 0.000 0.261 13 P C 0.812 178.113 177.300 0.000 0.000 1.268 13 P CA 0.146 63.236 63.100 -0.017 0.000 0.833 13 P CB 0.666 32.357 31.700 -0.015 0.000 1.231 14 G N -0.245 108.566 108.800 0.018 0.000 2.528 14 G HA2 0.525 4.483 3.960 -0.002 0.000 0.289 14 G HA3 0.525 4.483 3.960 -0.002 0.000 0.289 14 G C 0.136 175.059 174.900 0.037 0.000 1.192 14 G CA 0.190 45.308 45.100 0.030 0.000 0.921 14 G HN 0.420 nan 8.290 nan 0.000 0.512 15 G N -0.496 108.332 108.800 0.047 0.000 2.655 15 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.680 15 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.680 15 G C -0.598 174.338 174.900 0.059 0.000 1.302 15 G CA -0.433 44.705 45.100 0.063 0.000 0.872 15 G HN 0.904 nan 8.290 nan 0.000 0.540 16 N N 0.292 119.042 118.700 0.084 0.000 2.419 16 N HA 0.538 5.277 4.740 -0.002 0.000 0.277 16 N C 0.635 176.208 175.510 0.105 0.000 1.006 16 N CA 0.091 53.193 53.050 0.086 0.000 0.923 16 N CB 1.545 40.091 38.487 0.098 0.000 1.140 16 N HN 0.981 nan 8.380 nan 0.000 0.488 17 G N 1.316 110.155 108.800 0.066 0.000 2.353 17 G HA2 0.172 4.130 3.960 -0.002 0.000 0.239 17 G HA3 0.172 4.130 3.960 -0.002 0.000 0.239 17 G C -0.894 174.087 174.900 0.135 0.000 1.295 17 G CA -0.111 45.012 45.100 0.039 0.000 0.884 17 G HN 0.658 nan 8.290 nan 0.000 0.537 18 W N 2.302 123.577 121.300 -0.042 0.000 3.033 18 W HA 0.725 5.383 4.660 -0.003 0.000 0.336 18 W C -1.849 174.690 176.519 0.034 0.000 1.173 18 W CA -1.963 55.364 57.345 -0.031 0.000 1.185 18 W CB 1.882 31.194 29.460 -0.246 0.000 1.425 18 W HN 0.435 nan 8.180 nan 0.000 0.536 19 D N 1.730 122.423 120.400 0.488 0.000 2.970 19 D HA 0.223 4.861 4.640 -0.002 0.000 0.230 19 D C -0.529 176.142 176.300 0.618 0.000 1.276 19 D CA -0.328 53.906 54.000 0.390 0.000 0.910 19 D CB 2.024 42.957 40.800 0.222 0.000 1.590 19 D HN 0.669 nan 8.370 nan 0.000 0.551 20 E N 1.477 122.121 120.200 0.741 0.000 2.465 20 E HA 0.416 4.764 4.350 -0.002 0.000 0.195 20 E C 1.011 177.861 176.600 0.417 0.000 1.028 20 E CA -0.064 56.730 56.400 0.657 0.000 0.899 20 E CB 0.527 30.738 29.700 0.852 0.000 1.032 20 E HN 0.710 nan 8.360 nan 0.000 0.468 21 G N 1.027 109.959 108.800 0.221 0.000 2.698 21 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.233 21 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.233 21 G C -0.213 174.462 174.900 -0.375 0.000 1.352 21 G CA -0.400 44.599 45.100 -0.168 0.000 0.879 21 G HN 0.170 nan 8.290 nan 0.000 0.567 22 S N -0.283 115.060 115.700 -0.595 0.000 2.503 22 S HA 0.824 5.292 4.470 -0.002 0.000 0.301 22 S C -0.589 173.616 174.600 -0.657 0.000 1.087 22 S CA -0.344 57.563 58.200 -0.489 0.000 1.042 22 S CB 1.442 64.412 63.200 -0.384 0.000 1.043 22 S HN 0.563 nan 8.310 nan 0.000 0.489 23 Y N 0.745 120.851 120.300 -0.323 0.000 3.303 23 Y HA 0.420 4.969 4.550 -0.002 0.000 0.326 23 Y C 1.928 177.757 175.900 -0.120 0.000 1.476 23 Y CA -0.624 57.319 58.100 -0.263 0.000 0.816 23 Y CB -0.113 38.151 38.460 -0.326 0.000 1.213 23 Y HN 0.556 nan 8.280 nan 0.000 0.806 24 T N -1.416 113.230 114.554 0.153 0.000 2.955 24 T HA 0.521 4.870 4.350 -0.002 0.000 0.251 24 T C 0.347 175.162 174.700 0.193 0.000 1.002 24 T CA 0.473 62.651 62.100 0.131 0.000 0.970 24 T CB 0.797 69.748 68.868 0.139 0.000 1.091 24 T HN 0.793 nan 8.240 nan 0.000 0.495 25 G N 0.679 109.583 108.800 0.174 0.000 2.495 25 G HA2 0.545 4.504 3.960 -0.002 0.000 0.294 25 G HA3 0.545 4.504 3.960 -0.002 0.000 0.294 25 G C -2.305 172.646 174.900 0.085 0.000 1.397 25 G CA -0.800 44.419 45.100 0.198 0.000 0.790 25 G HN 0.053 nan 8.290 nan 0.000 0.486 26 I N 0.325 120.957 120.570 0.104 0.000 2.377 26 I HA 0.569 4.738 4.170 -0.002 0.000 0.293 26 I C 1.198 177.238 176.117 -0.129 0.000 0.987 26 I CA -0.793 60.513 61.300 0.010 0.000 1.185 26 I CB 1.847 39.911 38.000 0.107 0.000 1.341 26 I HN 0.667 nan 8.210 nan 0.000 0.455 27 R N 3.083 123.430 120.500 -0.256 0.000 2.225 27 R HA 0.256 4.595 4.340 -0.002 0.000 0.194 27 R C -0.134 176.064 176.300 -0.171 0.000 0.949 27 R CA 0.104 56.086 56.100 -0.196 0.000 1.088 27 R CB 0.610 30.758 30.300 -0.254 0.000 1.106 27 R HN 0.705 nan 8.270 nan 0.000 0.566 28 Q N 0.659 120.303 119.800 -0.260 0.000 2.327 28 Q HA 0.333 4.672 4.340 -0.002 0.000 0.265 28 Q C -1.611 174.153 176.000 -0.393 0.000 0.993 28 Q CA -0.462 55.166 55.803 -0.291 0.000 0.885 28 Q CB 1.582 30.176 28.738 -0.239 0.000 1.379 28 Q HN 0.019 nan 8.270 nan 0.000 0.408 29 I N 1.967 122.258 120.570 -0.466 0.000 2.676 29 I HA 0.510 4.678 4.170 -0.002 0.000 0.309 29 I C -0.329 175.473 176.117 -0.524 0.000 0.990 29 I CA -0.713 60.233 61.300 -0.590 0.000 1.168 29 I CB 1.987 39.553 38.000 -0.723 0.000 1.343 29 I HN 0.720 nan 8.210 nan 0.000 0.482 30 E N 4.550 124.405 120.200 -0.575 0.000 2.278 30 E HA 0.623 4.972 4.350 -0.002 0.000 0.272 30 E C -1.846 174.496 176.600 -0.429 0.000 0.890 30 E CA -0.630 55.519 56.400 -0.418 0.000 0.770 30 E CB 2.158 31.657 29.700 -0.334 0.000 1.212 30 E HN 0.448 nan 8.360 nan 0.000 0.415 31 L N 0.805 121.855 121.223 -0.288 0.000 2.465 31 L HA 0.760 5.098 4.340 -0.002 0.000 0.257 31 L C -0.752 176.121 176.870 0.005 0.000 0.988 31 L CA -0.823 53.936 54.840 -0.135 0.000 0.827 31 L CB 1.902 43.920 42.059 -0.070 0.000 1.397 31 L HN 0.389 nan 8.230 nan 0.000 0.410 32 S N 0.537 116.329 115.700 0.153 0.000 2.537 32 S HA 0.931 5.400 4.470 -0.002 0.000 0.301 32 S C -0.962 173.918 174.600 0.468 0.000 1.092 32 S CA -0.463 57.898 58.200 0.268 0.000 1.048 32 S CB 1.489 64.817 63.200 0.214 0.000 1.053 32 S HN 1.400 nan 8.310 nan 0.000 0.501 33 Y N -0.641 119.756 120.300 0.161 0.000 2.641 33 Y HA 0.752 5.300 4.550 -0.002 0.000 0.333 33 Y C -0.418 175.249 175.900 -0.388 0.000 1.174 33 Y CA -1.000 57.115 58.100 0.024 0.000 1.057 33 Y CB 1.064 39.566 38.460 0.069 0.000 1.322 33 Y HN 0.822 nan 8.280 nan 0.000 0.457 34 K N 0.473 120.413 120.400 -0.767 0.000 3.060 34 K HA 0.242 4.561 4.320 -0.002 0.000 0.250 34 K C 0.340 176.650 176.600 -0.485 0.000 2.263 34 K CA 0.624 56.329 56.287 -0.971 0.000 1.402 34 K CB 0.201 31.771 32.500 -1.550 0.000 2.541 34 K HN 0.700 nan 8.250 nan 0.000 0.469 35 E N 0.657 120.646 120.200 -0.351 0.000 2.472 35 E HA 0.336 4.685 4.350 -0.002 0.000 0.196 35 E C -0.474 175.898 176.600 -0.381 0.000 1.033 35 E CA 0.242 56.490 56.400 -0.253 0.000 0.886 35 E CB 1.637 31.245 29.700 -0.153 0.000 0.944 35 E HN 0.334 nan 8.360 nan 0.000 0.492 36 A N 0.203 122.870 122.820 -0.254 0.000 2.564 36 A HA 0.611 4.930 4.320 -0.002 0.000 0.288 36 A C -1.385 176.322 177.584 0.204 0.000 1.164 36 A CA -0.758 51.231 52.037 -0.080 0.000 0.712 36 A CB 1.115 20.049 19.000 -0.110 0.000 1.303 36 A HN 0.013 nan 8.150 nan 0.000 0.418 37 I N 1.793 122.530 120.570 0.278 0.000 2.315 37 I HA 0.368 4.537 4.170 -0.002 0.000 0.291 37 I C 1.184 177.546 176.117 0.407 0.000 1.006 37 I CA 0.275 61.798 61.300 0.372 0.000 1.265 37 I CB 0.280 38.471 38.000 0.319 0.000 1.387 37 I HN 0.841 nan 8.210 nan 0.000 0.475 38 G N 5.286 114.374 108.800 0.481 0.000 2.632 38 G HA2 0.019 3.977 3.960 -0.002 0.000 0.220 38 G HA3 0.019 3.977 3.960 -0.002 0.000 0.220 38 G C 0.408 175.434 174.900 0.210 0.000 1.439 38 G CA 0.042 45.291 45.100 0.249 0.000 0.934 38 G HN 0.545 nan 8.290 nan 0.000 0.536 39 S N -0.256 115.548 115.700 0.175 0.000 2.592 39 S HA 0.547 5.016 4.470 -0.002 0.000 0.271 39 S C -1.180 173.543 174.600 0.205 0.000 1.326 39 S CA -0.077 58.202 58.200 0.131 0.000 1.024 39 S CB 1.142 64.366 63.200 0.041 0.000 0.921 39 S HN 0.279 nan 8.310 nan 0.000 0.527 40 F N 1.557 121.497 119.950 -0.018 0.000 2.588 40 F HA 0.521 5.046 4.527 -0.003 0.000 0.314 40 F C -1.008 174.697 175.800 -0.158 0.000 1.134 40 F CA -0.220 57.758 58.000 -0.037 0.000 0.961 40 F CB 1.498 40.552 39.000 0.090 0.000 1.239 40 F HN 0.592 nan 8.300 nan 0.000 0.448 41 S N 4.502 119.837 115.700 -0.608 0.000 2.616 41 S HA 0.519 4.987 4.470 -0.002 0.000 0.276 41 S C -1.770 172.489 174.600 -0.567 0.000 1.159 41 S CA -0.836 57.086 58.200 -0.464 0.000 1.000 41 S CB 0.738 63.710 63.200 -0.380 0.000 1.117 41 S HN 0.803 nan 8.310 nan 0.000 0.464 42 V N 4.514 124.132 119.914 -0.492 0.000 2.483 42 V HA 0.634 4.753 4.120 -0.002 0.000 0.295 42 V C -0.643 175.100 176.094 -0.584 0.000 1.035 42 V CA -1.102 60.837 62.300 -0.602 0.000 0.896 42 V CB 1.159 32.598 31.823 -0.641 0.000 0.986 42 V HN 0.944 nan 8.190 nan 0.000 0.447 43 I N 7.713 127.980 120.570 -0.505 0.000 2.312 43 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 43 I C -0.611 175.258 176.117 -0.412 0.000 1.031 43 I CA -0.184 60.893 61.300 -0.372 0.000 1.293 43 I CB 0.738 38.573 38.000 -0.274 0.000 1.403 43 I HN 0.624 nan 8.210 nan 0.000 0.484 44 Y N 3.846 123.977 120.300 -0.282 0.000 2.518 44 Y HA 0.279 4.828 4.550 -0.002 0.000 0.332 44 Y C 0.561 176.287 175.900 -0.289 0.000 1.276 44 Y CA -0.516 57.381 58.100 -0.338 0.000 1.418 44 Y CB 0.644 38.701 38.460 -0.672 0.000 1.527 44 Y HN 0.434 nan 8.280 nan 0.000 0.549 45 D N 1.243 121.572 120.400 -0.118 0.000 2.481 45 D HA 0.224 4.862 4.640 -0.002 0.000 0.246 45 D C -1.929 174.382 176.300 0.018 0.000 1.109 45 D CA -0.427 53.430 54.000 -0.238 0.000 0.845 45 D CB 1.387 41.651 40.800 -0.893 0.000 1.160 45 D HN 0.331 nan 8.370 nan 0.000 0.534 46 L N 4.234 125.528 121.223 0.119 0.000 2.280 46 L HA 0.351 4.690 4.340 -0.002 0.000 0.287 46 L C -0.198 176.732 176.870 0.100 0.000 1.023 46 L CA -0.150 54.763 54.840 0.122 0.000 0.819 46 L CB 0.222 42.345 42.059 0.106 0.000 1.212 46 L HN 0.485 nan 8.230 nan 0.000 0.420 47 N N 4.554 123.308 118.700 0.089 0.000 2.689 47 N HA -0.196 4.542 4.740 -0.002 0.000 0.263 47 N C 1.012 176.593 175.510 0.118 0.000 0.987 47 N CA 0.993 54.098 53.050 0.092 0.000 0.782 47 N CB -0.884 37.632 38.487 0.049 0.000 0.903 47 N HN 1.181 nan 8.380 nan 0.000 0.547 48 G N -1.449 107.458 108.800 0.178 0.000 2.253 48 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.251 48 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.251 48 G C -0.235 174.770 174.900 0.174 0.000 0.998 48 G CA 0.435 45.654 45.100 0.197 0.000 0.621 48 G HN 0.572 nan 8.290 nan 0.000 0.524 49 D N 0.792 121.272 120.400 0.133 0.000 2.342 49 D HA 0.615 5.254 4.640 -0.002 0.000 0.243 49 D C -2.503 173.854 176.300 0.094 0.000 1.019 49 D CA -1.669 52.396 54.000 0.108 0.000 0.864 49 D CB 2.175 43.037 40.800 0.103 0.000 1.315 49 D HN 0.028 nan 8.370 nan 0.000 0.468 50 P HA 0.193 nan 4.420 nan 0.000 0.269 50 P C -1.106 176.255 177.300 0.102 0.000 1.209 50 P CA 0.037 63.151 63.100 0.023 0.000 0.776 50 P CB 0.340 32.029 31.700 -0.018 0.000 0.876 51 F N 2.073 121.990 119.950 -0.055 0.000 2.745 51 F HA 0.301 4.827 4.527 -0.001 0.000 0.343 51 F C -0.543 175.222 175.800 -0.059 0.000 1.196 51 F CA -0.384 57.606 58.000 -0.015 0.000 1.021 51 F CB 0.972 40.013 39.000 0.068 0.000 1.297 51 F HN 0.071 nan 8.300 nan 0.000 0.486 52 S N 3.762 119.189 115.700 -0.455 0.000 2.488 52 S HA 0.475 4.944 4.470 -0.002 0.000 0.278 52 S C 0.624 175.082 174.600 -0.236 0.000 1.259 52 S CA -0.027 57.988 58.200 -0.308 0.000 1.061 52 S CB 0.712 63.731 63.200 -0.303 0.000 0.910 52 S HN 0.894 nan 8.310 nan 0.000 0.491 53 G N 3.591 112.388 108.800 -0.005 0.000 2.588 53 G HA2 0.481 4.439 3.960 -0.002 0.000 0.281 53 G HA3 0.481 4.439 3.960 -0.002 0.000 0.281 53 G C -2.840 172.054 174.900 -0.011 0.000 1.236 53 G CA -1.583 43.634 45.100 0.196 0.000 0.969 53 G HN 0.386 nan 8.290 nan 0.000 0.504 54 P HA 0.150 nan 4.420 nan 0.000 0.266 54 P C -0.346 176.604 177.300 -0.583 0.000 1.195 54 P CA -0.098 62.877 63.100 -0.209 0.000 0.768 54 P CB 0.523 32.166 31.700 -0.095 0.000 0.838 55 K N 2.469 122.575 120.400 -0.490 0.000 2.237 55 K HA 0.240 4.559 4.320 -0.002 0.000 0.270 55 K C 0.076 176.278 176.600 -0.663 0.000 1.015 55 K CA 0.041 56.021 56.287 -0.512 0.000 0.949 55 K CB 0.213 32.552 32.500 -0.269 0.000 0.976 55 K HN 0.500 nan 8.250 nan 0.000 0.472 56 H N 0.299 119.199 119.070 -0.285 0.000 2.448 56 H HA 0.131 4.686 4.556 -0.003 0.000 0.237 56 H C -0.177 175.058 175.328 -0.156 0.000 1.391 56 H CA -0.475 55.372 56.048 -0.335 0.000 1.477 56 H CB 0.656 29.965 29.762 -0.756 0.000 1.520 56 H HN 0.501 nan 8.280 nan 0.000 0.502 57 T N -0.011 114.532 114.554 -0.018 0.000 2.922 57 T HA 0.441 4.789 4.350 -0.002 0.000 0.285 57 T C 0.271 174.975 174.700 0.006 0.000 1.005 57 T CA -0.519 61.574 62.100 -0.012 0.000 1.061 57 T CB 1.561 70.403 68.868 -0.043 0.000 1.007 57 T HN 0.371 nan 8.240 nan 0.000 0.502 58 S N 1.908 117.603 115.700 -0.008 0.000 2.537 58 S HA 0.370 4.838 4.470 -0.002 0.000 0.301 58 S C 0.945 175.505 174.600 -0.068 0.000 1.092 58 S CA -0.848 57.328 58.200 -0.040 0.000 1.048 58 S CB 1.472 64.621 63.200 -0.086 0.000 1.053 58 S HN 0.934 nan 8.310 nan 0.000 0.501 59 K N 2.909 123.267 120.400 -0.069 0.000 2.288 59 K HA 0.085 4.404 4.320 -0.002 0.000 0.201 59 K C 0.047 176.586 176.600 -0.101 0.000 1.048 59 K CA 0.352 56.601 56.287 -0.063 0.000 0.956 59 K CB -0.223 32.250 32.500 -0.044 0.000 0.746 59 K HN 0.535 nan 8.250 nan 0.000 0.461 60 L N 2.675 123.781 121.223 -0.195 0.000 2.615 60 L HA -0.015 4.324 4.340 -0.002 0.000 0.284 60 L C -2.115 174.642 176.870 -0.189 0.000 1.237 60 L CA -0.926 53.729 54.840 -0.309 0.000 0.905 60 L CB 0.190 41.765 42.059 -0.807 0.000 1.149 60 L HN 0.056 nan 8.230 nan 0.000 0.499 61 P HA 0.024 nan 4.420 nan 0.000 0.238 61 P C -1.004 176.454 177.300 0.263 0.000 1.679 61 P CA 0.286 63.440 63.100 0.089 0.000 1.080 61 P CB -0.262 31.490 31.700 0.086 0.000 1.961 62 Y N 1.058 121.351 120.300 -0.011 0.000 2.432 62 Y HA 0.510 5.058 4.550 -0.003 0.000 0.322 62 Y C 1.346 177.195 175.900 -0.085 0.000 1.246 62 Y CA -1.807 56.266 58.100 -0.045 0.000 1.268 62 Y CB 0.364 38.823 38.460 -0.002 0.000 1.276 62 Y HN -0.102 nan 8.280 nan 0.000 0.499 63 K N 1.182 121.507 120.400 -0.126 0.000 2.258 63 K HA 0.336 4.654 4.320 -0.002 0.000 0.264 63 K C -0.485 176.134 176.600 0.031 0.000 1.007 63 K CA -0.424 55.772 56.287 -0.150 0.000 0.941 63 K CB -0.060 32.181 32.500 -0.433 0.000 0.966 63 K HN 0.680 nan 8.250 nan 0.000 0.480 64 N N -0.100 118.645 118.700 0.074 0.000 2.321 64 N HA 0.587 5.326 4.740 -0.002 0.000 0.299 64 N C -1.172 174.367 175.510 0.049 0.000 1.048 64 N CA -0.465 52.630 53.050 0.075 0.000 0.836 64 N CB 1.877 40.377 38.487 0.022 0.000 1.269 64 N HN 0.664 nan 8.380 nan 0.000 0.486 65 V N -2.034 117.851 119.914 -0.049 0.000 2.876 65 V HA 0.961 5.079 4.120 -0.002 0.000 0.312 65 V C -0.358 175.622 176.094 -0.190 0.000 1.085 65 V CA -1.089 61.130 62.300 -0.136 0.000 0.945 65 V CB 0.916 32.523 31.823 -0.360 0.000 1.017 65 V HN 0.584 nan 8.190 nan 0.000 0.428 66 K N 3.756 124.065 120.400 -0.151 0.000 2.307 66 K HA 0.827 5.146 4.320 -0.002 0.000 0.263 66 K C -0.867 175.601 176.600 -0.219 0.000 0.973 66 K CA -0.515 55.659 56.287 -0.188 0.000 0.846 66 K CB 1.415 33.833 32.500 -0.136 0.000 1.100 66 K HN 0.869 nan 8.250 nan 0.000 0.438 67 I N 2.846 123.217 120.570 -0.333 0.000 2.307 67 I HA 0.416 4.584 4.170 -0.002 0.000 0.289 67 I C 0.626 176.483 176.117 -0.432 0.000 1.021 67 I CA -0.582 60.423 61.300 -0.491 0.000 1.224 67 I CB 1.635 39.233 38.000 -0.670 0.000 1.376 67 I HN 0.842 nan 8.210 nan 0.000 0.470 68 E N 8.102 128.108 120.200 -0.322 0.000 2.129 68 E HA 0.569 4.918 4.350 -0.002 0.000 0.268 68 E C -1.013 175.503 176.600 -0.139 0.000 0.900 68 E CA -0.715 55.566 56.400 -0.199 0.000 0.755 68 E CB 1.629 31.262 29.700 -0.111 0.000 1.117 68 E HN 0.384 nan 8.360 nan 0.000 0.410 69 L N 0.918 122.086 121.223 -0.091 0.000 2.379 69 L HA 0.660 4.999 4.340 -0.002 0.000 0.269 69 L C 1.091 178.013 176.870 0.086 0.000 1.084 69 L CA -0.930 53.921 54.840 0.017 0.000 0.802 69 L CB 0.693 42.787 42.059 0.059 0.000 1.175 69 L HN 0.790 nan 8.230 nan 0.000 0.448 70 K N 2.568 123.024 120.400 0.094 0.000 2.292 70 K HA 0.182 4.501 4.320 -0.002 0.000 0.290 70 K C -0.573 176.092 176.600 0.109 0.000 1.083 70 K CA -0.292 56.045 56.287 0.084 0.000 0.918 70 K CB -0.476 32.056 32.500 0.053 0.000 1.089 70 K HN 0.410 nan 8.250 nan 0.000 0.473 71 F N 6.295 126.268 119.950 0.039 0.000 2.504 71 F HA 0.304 4.829 4.527 -0.004 0.000 0.369 71 F C -0.985 174.861 175.800 0.076 0.000 1.082 71 F CA -0.880 57.157 58.000 0.061 0.000 1.216 71 F CB 0.753 39.782 39.000 0.048 0.000 1.108 71 F HN 0.756 nan 8.300 nan 0.000 0.554 72 P HA -0.281 nan 4.420 nan 0.000 0.254 72 P C 0.276 177.485 177.300 -0.152 0.000 0.668 72 P CA 1.547 64.309 63.100 -0.564 0.000 1.090 72 P CB -0.773 30.707 31.700 -0.368 0.000 0.676 73 D N 0.896 121.256 120.400 -0.066 0.000 2.347 73 D HA 0.034 4.673 4.640 -0.002 0.000 0.213 73 D C 0.910 177.223 176.300 0.021 0.000 0.985 73 D CA 0.772 54.781 54.000 0.015 0.000 0.879 73 D CB 0.504 41.298 40.800 -0.011 0.000 0.919 73 D HN 0.499 nan 8.370 nan 0.000 0.526 74 E N 0.042 120.275 120.200 0.055 0.000 2.210 74 E HA 0.420 4.769 4.350 -0.002 0.000 0.266 74 E C -1.280 175.416 176.600 0.161 0.000 0.883 74 E CA -0.658 55.737 56.400 -0.008 0.000 0.761 74 E CB 1.306 31.022 29.700 0.027 0.000 1.156 74 E HN -0.110 nan 8.360 nan 0.000 0.412 75 F N 1.361 121.384 119.950 0.121 0.000 2.662 75 F HA 0.484 5.011 4.527 -0.002 0.000 0.312 75 F C -1.371 174.521 175.800 0.154 0.000 1.113 75 F CA -1.513 56.574 58.000 0.145 0.000 0.951 75 F CB 0.558 39.643 39.000 0.141 0.000 1.344 75 F HN 0.084 nan 8.300 nan 0.000 0.462 76 L N 1.986 123.462 121.223 0.421 0.000 2.410 76 L HA 0.211 4.549 4.340 -0.002 0.000 0.273 76 L C 1.053 178.161 176.870 0.396 0.000 1.152 76 L CA 0.335 55.389 54.840 0.356 0.000 0.855 76 L CB 0.625 42.914 42.059 0.384 0.000 1.129 76 L HN 1.076 nan 8.230 nan 0.000 0.463 77 E N 1.016 121.386 120.200 0.282 0.000 2.498 77 E HA 0.127 4.475 4.350 -0.002 0.000 0.203 77 E C 0.130 176.841 176.600 0.185 0.000 1.013 77 E CA -0.186 56.364 56.400 0.250 0.000 0.927 77 E CB 0.845 30.644 29.700 0.165 0.000 1.012 77 E HN 0.444 nan 8.360 nan 0.000 0.482 78 S N -0.078 115.738 115.700 0.193 0.000 2.542 78 S HA 0.431 4.900 4.470 -0.002 0.000 0.276 78 S C -1.771 172.913 174.600 0.140 0.000 1.148 78 S CA -0.663 57.611 58.200 0.123 0.000 0.886 78 S CB 1.887 65.122 63.200 0.059 0.000 1.109 78 S HN 0.066 nan 8.310 nan 0.000 0.458 79 V N 4.056 123.984 119.914 0.024 0.000 2.525 79 V HA 0.750 4.869 4.120 -0.002 0.000 0.299 79 V C 0.008 175.889 176.094 -0.355 0.000 1.034 79 V CA -0.459 61.781 62.300 -0.101 0.000 0.863 79 V CB 1.317 33.194 31.823 0.090 0.000 0.999 79 V HN 1.024 nan 8.190 nan 0.000 0.423 80 S N 2.807 118.138 115.700 -0.615 0.000 2.810 80 S HA 1.040 5.508 4.470 -0.002 0.000 0.315 80 S C 0.144 173.784 174.600 -1.600 0.000 1.138 80 S CA -0.004 57.559 58.200 -1.062 0.000 0.889 80 S CB 2.545 65.371 63.200 -0.624 0.000 1.236 80 S HN 1.182 nan 8.310 nan 0.000 0.548 81 G N -0.817 106.872 108.800 -1.852 0.000 3.403 81 G HA2 0.496 4.454 3.960 -0.002 0.000 0.156 81 G HA3 0.496 4.454 3.960 -0.002 0.000 0.156 81 G C -1.930 172.646 174.900 -0.539 0.000 1.210 81 G CA -0.397 43.937 45.100 -1.277 0.000 1.452 81 G HN 0.833 nan 8.290 nan 0.000 0.720 82 Y N -0.339 119.912 120.300 -0.082 0.000 2.044 82 Y HA 0.387 4.936 4.550 -0.002 0.000 0.312 82 Y C -0.489 175.482 175.900 0.120 0.000 1.295 82 Y CA -0.732 57.411 58.100 0.072 0.000 1.612 82 Y CB 0.902 39.389 38.460 0.044 0.000 1.277 82 Y HN 0.459 nan 8.280 nan 0.000 0.381 83 T N 2.501 117.266 114.554 0.352 0.000 2.799 83 T HA 0.779 5.128 4.350 -0.002 0.000 0.286 83 T C 0.043 174.867 174.700 0.207 0.000 0.973 83 T CA 0.039 62.295 62.100 0.261 0.000 1.035 83 T CB 0.835 69.850 68.868 0.245 0.000 0.932 83 T HN 0.929 nan 8.240 nan 0.000 0.469 84 G N 4.892 113.785 108.800 0.155 0.000 2.732 84 G HA2 0.587 4.545 3.960 -0.002 0.000 0.296 84 G HA3 0.587 4.545 3.960 -0.002 0.000 0.296 84 G C -3.246 171.731 174.900 0.129 0.000 1.448 84 G CA -1.096 44.081 45.100 0.128 0.000 0.911 84 G HN 0.431 nan 8.290 nan 0.000 0.528 85 P HA 0.306 nan 4.420 nan 0.000 0.272 85 P C -1.171 176.292 177.300 0.271 0.000 1.248 85 P CA -0.210 62.990 63.100 0.168 0.000 0.799 85 P CB 0.872 32.648 31.700 0.126 0.000 0.997 86 F N 0.246 120.235 119.950 0.065 0.000 2.716 86 F HA 0.234 4.760 4.527 -0.002 0.000 0.354 86 F C -0.517 175.316 175.800 0.055 0.000 1.168 86 F CA -1.069 56.971 58.000 0.067 0.000 1.045 86 F CB 0.518 39.571 39.000 0.089 0.000 1.311 86 F HN 0.033 nan 8.300 nan 0.000 0.477 87 S N 4.763 120.459 115.700 -0.006 0.000 3.036 87 S HA 0.642 5.110 4.470 -0.002 0.000 0.301 87 S C 0.715 175.133 174.600 -0.304 0.000 1.205 87 S CA 0.548 58.682 58.200 -0.110 0.000 0.999 87 S CB 0.485 63.672 63.200 -0.023 0.000 1.337 87 S HN 0.821 nan 8.310 nan 0.000 0.515 88 A N 1.685 124.209 122.820 -0.493 0.000 1.459 88 A HA 0.363 4.682 4.320 -0.002 0.000 0.204 88 A C 1.271 178.609 177.584 -0.410 0.000 1.955 88 A CA 0.348 52.058 52.037 -0.545 0.000 1.576 88 A CB -0.722 17.634 19.000 -1.074 0.000 1.510 88 A HN 0.847 nan 8.150 nan 0.000 0.301 89 L N -0.551 120.404 121.223 -0.447 0.000 2.627 89 L HA 0.700 5.039 4.340 -0.002 0.000 0.232 89 L C 1.586 178.397 176.870 -0.099 0.000 1.150 89 L CA 1.215 55.959 54.840 -0.159 0.000 0.917 89 L CB -1.928 40.121 42.059 -0.017 0.000 1.104 89 L HN 2.189 nan 8.230 nan 0.000 0.445 90 A N -0.718 122.027 122.820 -0.126 0.000 2.704 90 A HA -0.175 4.143 4.320 -0.002 0.000 0.299 90 A C 0.841 178.415 177.584 -0.017 0.000 1.507 90 A CA 1.075 53.075 52.037 -0.061 0.000 0.776 90 A CB -2.322 16.652 19.000 -0.043 0.000 1.027 90 A HN 1.697 nan 8.150 nan 0.000 0.475 91 T N -0.596 113.962 114.554 0.006 0.000 2.853 91 T HA 0.558 4.906 4.350 -0.002 0.000 0.317 91 T C -1.067 173.677 174.700 0.072 0.000 1.059 91 T CA -1.353 60.780 62.100 0.056 0.000 0.954 91 T CB 0.649 69.577 68.868 0.101 0.000 0.994 91 T HN 0.182 nan 8.240 nan 0.000 0.479 92 P HA -0.004 nan 4.420 nan 0.000 0.218 92 P C 0.884 178.222 177.300 0.063 0.000 1.149 92 P CA 0.595 63.726 63.100 0.052 0.000 0.817 92 P CB -0.024 31.698 31.700 0.036 0.000 0.785 93 T N -0.826 113.766 114.554 0.064 0.000 2.802 93 T HA 0.204 4.553 4.350 -0.002 0.000 0.305 93 T C -2.458 172.294 174.700 0.086 0.000 1.053 93 T CA -1.614 60.525 62.100 0.064 0.000 1.058 93 T CB -0.061 68.840 68.868 0.055 0.000 0.988 93 T HN -0.203 nan 8.240 nan 0.000 0.539 94 P HA 0.500 nan 4.420 nan 0.000 0.276 94 P C -1.220 176.142 177.300 0.104 0.000 1.244 94 P CA -0.527 62.630 63.100 0.094 0.000 0.801 94 P CB 0.930 32.676 31.700 0.077 0.000 1.006 95 V N 1.054 121.042 119.914 0.122 0.000 3.147 95 V HA 0.292 4.411 4.120 -0.002 0.000 0.306 95 V C -0.788 175.386 176.094 0.133 0.000 1.209 95 V CA -0.954 61.423 62.300 0.129 0.000 1.023 95 V CB 2.619 34.541 31.823 0.165 0.000 1.059 95 V HN 0.370 nan 8.190 nan 0.000 0.435 96 V N 3.841 123.840 119.914 0.142 0.000 2.389 96 V HA 0.479 4.598 4.120 -0.002 0.000 0.264 96 V C 1.040 177.224 176.094 0.149 0.000 1.049 96 V CA -0.005 62.403 62.300 0.179 0.000 0.932 96 V CB 0.892 32.841 31.823 0.210 0.000 1.011 96 V HN 0.861 nan 8.190 nan 0.000 0.475 97 R N 3.551 124.128 120.500 0.128 0.000 2.100 97 R HA 0.182 4.521 4.340 -0.002 0.000 0.220 97 R C 1.099 177.448 176.300 0.082 0.000 1.091 97 R CA 1.158 57.286 56.100 0.046 0.000 0.986 97 R CB -0.122 30.183 30.300 0.009 0.000 0.888 97 R HN 0.790 nan 8.270 nan 0.000 0.444 98 S N -0.368 115.410 115.700 0.129 0.000 2.632 98 S HA 0.629 5.098 4.470 -0.002 0.000 0.289 98 S C -1.670 172.942 174.600 0.020 0.000 1.115 98 S CA -0.716 57.544 58.200 0.100 0.000 0.889 98 S CB 1.339 64.641 63.200 0.171 0.000 1.116 98 S HN -0.007 nan 8.310 nan 0.000 0.486 99 L N 2.708 123.914 121.223 -0.029 0.000 2.580 99 L HA 0.596 4.935 4.340 -0.002 0.000 0.266 99 L C -0.666 176.077 176.870 -0.212 0.000 0.955 99 L CA 0.206 54.964 54.840 -0.137 0.000 0.886 99 L CB 1.570 43.641 42.059 0.020 0.000 1.263 99 L HN 0.929 nan 8.230 nan 0.000 0.406 100 T N 2.887 117.215 114.554 -0.377 0.000 2.824 100 T HA 0.762 5.111 4.350 -0.002 0.000 0.282 100 T C -0.973 173.553 174.700 -0.290 0.000 0.993 100 T CA -0.196 61.737 62.100 -0.278 0.000 0.967 100 T CB 0.571 69.302 68.868 -0.228 0.000 0.960 100 T HN 0.188 nan 8.240 nan 0.000 0.441 101 F N 2.509 122.533 119.950 0.125 0.000 2.508 101 F HA 0.724 5.250 4.527 -0.002 0.000 0.325 101 F C 0.362 176.286 175.800 0.208 0.000 1.090 101 F CA -0.945 57.179 58.000 0.207 0.000 0.945 101 F CB 2.396 41.581 39.000 0.309 0.000 1.156 101 F HN 0.468 nan 8.300 nan 0.000 0.463 102 K N 0.977 121.586 120.400 0.348 0.000 2.443 102 K HA 0.527 4.845 4.320 -0.002 0.000 0.252 102 K C -0.711 176.007 176.600 0.196 0.000 0.933 102 K CA -0.454 55.945 56.287 0.186 0.000 0.792 102 K CB 1.925 34.475 32.500 0.083 0.000 1.185 102 K HN 0.589 nan 8.250 nan 0.000 0.425 103 T N 1.481 116.115 114.554 0.133 0.000 2.922 103 T HA 0.066 4.414 4.350 -0.002 0.000 0.285 103 T C 1.256 175.920 174.700 -0.059 0.000 1.005 103 T CA -0.469 61.682 62.100 0.086 0.000 1.061 103 T CB 0.724 69.683 68.868 0.151 0.000 1.007 103 T HN 0.773 nan 8.240 nan 0.000 0.502 104 N N 1.380 119.937 118.700 -0.238 0.000 2.364 104 N HA -0.099 4.640 4.740 -0.002 0.000 0.183 104 N C 1.351 176.717 175.510 -0.241 0.000 1.022 104 N CA 0.908 53.745 53.050 -0.354 0.000 0.883 104 N CB 0.071 37.956 38.487 -1.002 0.000 0.965 104 N HN 0.203 nan 8.380 nan 0.000 0.438 105 K N -0.839 119.445 120.400 -0.193 0.000 2.444 105 K HA 0.232 4.551 4.320 -0.002 0.000 0.193 105 K C 0.909 177.459 176.600 -0.082 0.000 1.024 105 K CA 0.556 56.772 56.287 -0.118 0.000 1.077 105 K CB 0.207 32.654 32.500 -0.088 0.000 0.833 105 K HN 0.438 nan 8.250 nan 0.000 0.517 106 G N 0.802 109.552 108.800 -0.083 0.000 2.184 106 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.206 106 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.206 106 G C -0.528 174.301 174.900 -0.119 0.000 0.995 106 G CA -0.167 44.883 45.100 -0.082 0.000 0.651 106 G HN 0.308 nan 8.290 nan 0.000 0.511 107 R N 0.953 121.354 120.500 -0.164 0.000 2.265 107 R HA 0.626 4.965 4.340 -0.002 0.000 0.319 107 R C 0.005 176.009 176.300 -0.493 0.000 1.006 107 R CA 0.119 56.007 56.100 -0.354 0.000 0.880 107 R CB 1.504 31.521 30.300 -0.472 0.000 1.077 107 R HN 0.224 nan 8.270 nan 0.000 0.454 108 T N 2.299 116.579 114.554 -0.457 0.000 2.749 108 T HA 0.365 4.713 4.350 -0.002 0.000 0.287 108 T C -0.670 173.750 174.700 -0.466 0.000 0.970 108 T CA -0.760 61.154 62.100 -0.310 0.000 0.980 108 T CB 0.162 68.935 68.868 -0.157 0.000 0.924 108 T HN 0.423 nan 8.240 nan 0.000 0.456 109 F N 4.195 124.184 119.950 0.066 0.000 2.462 109 F HA 0.419 4.945 4.527 -0.002 0.000 0.354 109 F C 1.754 177.456 175.800 -0.163 0.000 1.192 109 F CA -0.603 57.449 58.000 0.087 0.000 1.173 109 F CB -0.163 39.002 39.000 0.275 0.000 1.402 109 F HN 0.878 nan 8.300 nan 0.000 0.595 110 G N 4.604 113.279 108.800 -0.207 0.000 2.472 110 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.232 110 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.232 110 G C -2.261 172.197 174.900 -0.737 0.000 1.029 110 G CA -1.083 43.796 45.100 -0.369 0.000 0.882 110 G HN 0.411 nan 8.290 nan 0.000 0.455 111 P HA -0.039 nan 4.420 nan 0.000 0.256 111 P C -0.941 176.050 177.300 -0.513 0.000 1.173 111 P CA 0.662 63.508 63.100 -0.423 0.000 0.768 111 P CB 0.036 31.625 31.700 -0.185 0.000 0.758 112 Y N 2.415 122.589 120.300 -0.209 0.000 2.342 112 Y HA 0.592 5.140 4.550 -0.003 0.000 0.334 112 Y C 1.426 177.253 175.900 -0.122 0.000 1.067 112 Y CA 0.169 57.958 58.100 -0.518 0.000 1.128 112 Y CB 1.231 39.138 38.460 -0.921 0.000 1.200 112 Y HN 0.822 nan 8.280 nan 0.000 0.464 113 G N 2.113 111.142 108.800 0.382 0.000 2.705 113 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.686 113 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.686 113 G C -1.351 173.615 174.900 0.110 0.000 1.285 113 G CA -0.870 44.389 45.100 0.265 0.000 0.800 113 G HN 0.955 nan 8.290 nan 0.000 0.611 114 D N 0.161 120.571 120.400 0.017 0.000 2.317 114 D HA 0.438 5.077 4.640 -0.002 0.000 0.252 114 D C 0.550 176.811 176.300 -0.065 0.000 1.174 114 D CA -0.714 53.270 54.000 -0.025 0.000 0.866 114 D CB 1.341 42.111 40.800 -0.049 0.000 1.127 114 D HN 0.542 nan 8.370 nan 0.000 0.467 115 E N 1.430 121.588 120.200 -0.070 0.000 3.619 115 E HA -0.097 4.251 4.350 -0.002 0.000 0.269 115 E C -0.710 175.417 176.600 -0.789 0.000 1.087 115 E CA 0.658 56.924 56.400 -0.222 0.000 1.113 115 E CB -0.368 29.267 29.700 -0.108 0.000 1.004 115 E HN 0.457 nan 8.360 nan 0.000 0.431 116 E N -0.168 119.681 120.200 -0.584 0.000 2.256 116 E HA 0.566 4.915 4.350 -0.002 0.000 0.268 116 E C 0.078 176.518 176.600 -0.267 0.000 0.877 116 E CA -0.165 55.955 56.400 -0.467 0.000 0.757 116 E CB 1.326 30.902 29.700 -0.206 0.000 1.183 116 E HN 0.398 nan 8.360 nan 0.000 0.418 117 G N 1.574 110.269 108.800 -0.174 0.000 2.378 117 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.198 117 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.198 117 G C -0.409 174.658 174.900 0.279 0.000 1.223 117 G CA -0.378 44.768 45.100 0.076 0.000 1.088 117 G HN 0.538 nan 8.290 nan 0.000 0.530 118 T N -0.344 114.406 114.554 0.328 0.000 2.723 118 T HA 0.507 4.855 4.350 -0.002 0.000 0.297 118 T C 0.259 175.192 174.700 0.389 0.000 0.925 118 T CA 0.118 62.431 62.100 0.355 0.000 1.030 118 T CB 0.178 69.178 68.868 0.221 0.000 0.905 118 T HN 1.386 nan 8.240 nan 0.000 0.502 119 Y N 6.249 126.625 120.300 0.126 0.000 2.652 119 Y HA 0.396 4.945 4.550 -0.002 0.000 0.344 119 Y C -0.518 175.247 175.900 -0.225 0.000 1.254 119 Y CA -0.740 57.037 58.100 -0.538 0.000 1.480 119 Y CB 0.209 38.349 38.460 -0.535 0.000 1.345 119 Y HN 0.704 nan 8.280 nan 0.000 0.617 120 F N 3.756 123.079 119.950 -1.044 0.000 2.578 120 F HA 0.601 5.127 4.527 -0.003 0.000 0.311 120 F C -1.815 173.193 175.800 -1.320 0.000 1.094 120 F CA -1.386 56.028 58.000 -0.978 0.000 0.923 120 F CB 1.462 39.912 39.000 -0.916 0.000 1.230 120 F HN 0.491 nan 8.300 nan 0.000 0.450 121 N N 3.234 121.454 118.700 -0.800 0.000 2.425 121 N HA 0.573 5.312 4.740 -0.002 0.000 0.289 121 N C -2.446 172.883 175.510 -0.302 0.000 1.074 121 N CA -0.589 52.075 53.050 -0.642 0.000 0.905 121 N CB 2.131 40.286 38.487 -0.553 0.000 1.586 121 N HN 1.030 nan 8.380 nan 0.000 0.490 122 L N 4.708 125.795 121.223 -0.228 0.000 2.454 122 L HA 0.695 5.033 4.340 -0.002 0.000 0.258 122 L C -2.694 174.177 176.870 0.001 0.000 1.025 122 L CA -1.301 53.499 54.840 -0.066 0.000 0.901 122 L CB 1.491 43.525 42.059 -0.041 0.000 1.210 122 L HN 0.447 nan 8.230 nan 0.000 0.457 123 P HA 0.368 nan 4.420 nan 0.000 0.282 123 P C -1.130 176.217 177.300 0.078 0.000 1.249 123 P CA -0.314 62.816 63.100 0.049 0.000 0.806 123 P CB 1.639 33.361 31.700 0.036 0.000 0.984 124 I N -0.302 120.330 120.570 0.102 0.000 2.466 124 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 124 I C 0.481 176.665 176.117 0.113 0.000 1.026 124 I CA -0.855 60.511 61.300 0.110 0.000 1.078 124 I CB 2.418 40.495 38.000 0.129 0.000 1.249 124 I HN 0.300 nan 8.210 nan 0.000 0.429 125 E N 3.038 123.291 120.200 0.088 0.000 2.307 125 E HA 0.055 4.403 4.350 -0.002 0.000 0.195 125 E C -0.159 176.492 176.600 0.085 0.000 0.975 125 E CA 0.409 56.859 56.400 0.085 0.000 0.878 125 E CB 0.407 30.144 29.700 0.062 0.000 0.845 125 E HN 0.689 nan 8.360 nan 0.000 0.488 126 N N -0.210 118.530 118.700 0.066 0.000 2.812 126 N HA 0.298 5.036 4.740 -0.002 0.000 0.262 126 N C -1.119 174.402 175.510 0.018 0.000 1.241 126 N CA 0.033 53.107 53.050 0.040 0.000 0.854 126 N CB 1.331 39.836 38.487 0.030 0.000 1.506 126 N HN 0.139 nan 8.380 nan 0.000 0.576 127 G N 0.544 109.338 108.800 -0.010 0.000 2.321 127 G HA2 0.504 4.462 3.960 -0.002 0.000 0.296 127 G HA3 0.504 4.462 3.960 -0.002 0.000 0.296 127 G C -2.482 172.382 174.900 -0.060 0.000 1.287 127 G CA -0.582 44.508 45.100 -0.017 0.000 0.846 127 G HN 0.395 nan 8.290 nan 0.000 0.508 128 L N 0.088 121.293 121.223 -0.030 0.000 2.562 128 L HA 0.569 4.907 4.340 -0.002 0.000 0.266 128 L C -0.569 176.322 176.870 0.036 0.000 0.949 128 L CA -0.391 54.428 54.840 -0.036 0.000 0.879 128 L CB 1.749 43.761 42.059 -0.078 0.000 1.278 128 L HN 0.576 nan 8.230 nan 0.000 0.404 129 I N 4.767 125.383 120.570 0.076 0.000 2.505 129 I HA 0.118 4.287 4.170 -0.002 0.000 0.287 129 I C 0.755 176.927 176.117 0.091 0.000 1.104 129 I CA 0.355 61.690 61.300 0.057 0.000 1.387 129 I CB 0.939 38.966 38.000 0.044 0.000 1.404 129 I HN 0.368 nan 8.210 nan 0.000 0.528 130 V N 5.710 125.686 119.914 0.102 0.000 3.346 130 V HA 0.485 4.603 4.120 -0.002 0.000 0.309 130 V C 0.459 176.672 176.094 0.198 0.000 1.457 130 V CA 0.344 62.734 62.300 0.150 0.000 1.069 130 V CB 0.492 32.356 31.823 0.069 0.000 0.944 130 V HN 0.933 nan 8.190 nan 0.000 0.449 131 G N -0.567 108.391 108.800 0.262 0.000 2.443 131 G HA2 0.431 4.389 3.960 -0.002 0.000 0.303 131 G HA3 0.431 4.389 3.960 -0.002 0.000 0.303 131 G C -1.659 173.516 174.900 0.459 0.000 1.613 131 G CA -0.515 44.831 45.100 0.409 0.000 0.879 131 G HN -0.094 nan 8.290 nan 0.000 0.632 132 F N 0.619 121.056 119.950 0.811 0.000 2.458 132 F HA 0.800 5.326 4.527 -0.002 0.000 0.330 132 F C 0.464 176.559 175.800 0.492 0.000 1.082 132 F CA -0.624 57.745 58.000 0.616 0.000 0.995 132 F CB 2.753 42.233 39.000 0.800 0.000 1.170 132 F HN 0.502 nan 8.300 nan 0.000 0.478 133 K N 1.160 121.677 120.400 0.195 0.000 2.375 133 K HA 0.877 5.196 4.320 -0.002 0.000 0.249 133 K C -0.753 175.284 176.600 -0.939 0.000 0.942 133 K CA -0.450 55.648 56.287 -0.316 0.000 0.806 133 K CB 2.173 34.426 32.500 -0.412 0.000 1.227 133 K HN 0.814 nan 8.250 nan 0.000 0.430 134 G N 1.991 109.700 108.800 -1.818 0.000 2.349 134 G HA2 0.393 4.352 3.960 -0.002 0.000 0.294 134 G HA3 0.393 4.352 3.960 -0.002 0.000 0.294 134 G C -1.682 172.421 174.900 -1.329 0.000 1.380 134 G CA -0.990 42.955 45.100 -1.926 0.000 0.811 134 G HN 0.514 nan 8.290 nan 0.000 0.519 135 R N -0.777 119.396 120.500 -0.545 0.000 2.803 135 R HA 0.834 5.173 4.340 -0.002 0.000 0.276 135 R C -1.187 175.259 176.300 0.244 0.000 0.978 135 R CA -0.730 55.344 56.100 -0.044 0.000 0.939 135 R CB 2.473 32.742 30.300 -0.052 0.000 1.179 135 R HN 0.490 nan 8.270 nan 0.000 0.472 136 T N -0.176 114.544 114.554 0.276 0.000 2.956 136 T HA 0.472 4.821 4.350 -0.002 0.000 0.312 136 T C -0.117 174.676 174.700 0.156 0.000 1.151 136 T CA -0.514 61.737 62.100 0.252 0.000 1.024 136 T CB 2.083 71.110 68.868 0.264 0.000 1.140 136 T HN 0.795 nan 8.240 nan 0.000 0.473 137 G N 0.585 109.459 108.800 0.123 0.000 2.465 137 G HA2 0.223 4.182 3.960 -0.002 0.000 0.178 137 G HA3 0.223 4.182 3.960 -0.002 0.000 0.178 137 G C 0.258 175.201 174.900 0.072 0.000 1.591 137 G CA 0.109 45.261 45.100 0.088 0.000 0.689 137 G HN 0.598 nan 8.290 nan 0.000 0.708 138 D N -0.741 119.700 120.400 0.069 0.000 2.470 138 D HA 0.263 4.901 4.640 -0.002 0.000 0.238 138 D C 0.398 176.728 176.300 0.051 0.000 1.054 138 D CA 0.248 54.271 54.000 0.038 0.000 0.896 138 D CB 1.233 42.053 40.800 0.032 0.000 1.118 138 D HN -0.016 nan 8.370 nan 0.000 0.497 139 L N 0.689 121.979 121.223 0.111 0.000 2.235 139 L HA 0.339 4.678 4.340 -0.002 0.000 0.260 139 L C -0.123 176.856 176.870 0.182 0.000 1.025 139 L CA -0.867 54.068 54.840 0.159 0.000 0.836 139 L CB 0.831 43.019 42.059 0.215 0.000 1.395 139 L HN -0.097 nan 8.230 nan 0.000 0.443 140 L N 1.216 122.569 121.223 0.217 0.000 2.448 140 L HA 0.157 4.495 4.340 -0.002 0.000 0.278 140 L C 0.776 177.747 176.870 0.168 0.000 1.201 140 L CA 0.432 55.413 54.840 0.235 0.000 1.036 140 L CB -0.901 41.307 42.059 0.249 0.000 1.325 140 L HN 0.453 nan 8.230 nan 0.000 0.441 141 D N 2.811 123.296 120.400 0.141 0.000 2.149 141 D HA -0.003 4.635 4.640 -0.002 0.000 0.198 141 D C 0.633 176.956 176.300 0.038 0.000 0.990 141 D CA 1.866 55.920 54.000 0.089 0.000 0.839 141 D CB 0.212 41.053 40.800 0.068 0.000 0.948 141 D HN 0.682 nan 8.370 nan 0.000 0.460 142 A N -0.919 121.887 122.820 -0.024 0.000 2.593 142 A HA 0.714 5.032 4.320 -0.002 0.000 0.290 142 A C -1.552 175.917 177.584 -0.192 0.000 1.126 142 A CA -0.572 51.404 52.037 -0.102 0.000 0.695 142 A CB 1.439 20.346 19.000 -0.154 0.000 1.290 142 A HN 0.061 nan 8.150 nan 0.000 0.414 143 I N 0.171 120.632 120.570 -0.182 0.000 2.569 143 I HA 0.618 4.787 4.170 -0.002 0.000 0.290 143 I C 0.199 176.233 176.117 -0.138 0.000 1.088 143 I CA -0.211 60.978 61.300 -0.183 0.000 1.047 143 I CB 2.192 40.147 38.000 -0.075 0.000 1.237 143 I HN 0.914 nan 8.210 nan 0.000 0.421 144 G N 6.119 114.807 108.800 -0.187 0.000 2.600 144 G HA2 0.797 4.756 3.960 -0.002 0.000 0.303 144 G HA3 0.797 4.756 3.960 -0.002 0.000 0.303 144 G C -1.826 173.027 174.900 -0.079 0.000 1.253 144 G CA -0.415 44.559 45.100 -0.209 0.000 0.974 144 G HN 0.371 nan 8.290 nan 0.000 0.483 145 I N -0.631 119.846 120.570 -0.155 0.000 2.894 145 I HA 0.485 4.653 4.170 -0.002 0.000 0.302 145 I C -1.033 174.932 176.117 -0.252 0.000 1.188 145 I CA -0.854 60.362 61.300 -0.139 0.000 1.014 145 I CB 2.479 40.516 38.000 0.061 0.000 1.242 145 I HN 0.459 nan 8.210 nan 0.000 0.430 146 H N 6.012 125.048 119.070 -0.058 0.000 2.569 146 H HA 0.738 5.293 4.556 -0.001 0.000 0.357 146 H C -0.998 174.314 175.328 -0.026 0.000 1.153 146 H CA -0.547 55.478 56.048 -0.037 0.000 1.193 146 H CB 2.081 31.827 29.762 -0.027 0.000 1.602 146 H HN 0.426 nan 8.280 nan 0.000 0.523 147 M N 0.604 120.268 119.600 0.107 0.000 2.631 147 M HA 0.464 4.942 4.480 -0.002 0.000 0.288 147 M C -0.502 175.816 176.300 0.030 0.000 1.260 147 M CA -0.597 54.738 55.300 0.059 0.000 0.842 147 M CB 2.766 35.396 32.600 0.049 0.000 1.743 147 M HN 0.380 nan 8.290 nan 0.000 0.461 148 S N 0.450 116.158 115.700 0.014 0.000 2.615 148 S HA 0.732 5.200 4.470 -0.002 0.000 0.269 148 S C -1.613 172.976 174.600 -0.018 0.000 1.161 148 S CA -0.710 57.488 58.200 -0.004 0.000 0.817 148 S CB 1.773 64.969 63.200 -0.008 0.000 1.131 148 S HN 0.431 nan 8.310 nan 0.000 0.467 149 L N 0.000 121.209 121.223 -0.023 0.000 2.949 149 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 149 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 149 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502