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 3ddy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRGIVQGRG VIRSISKSED SQRHGIAFPE GMFQLVDVDT VMLVNGCSNT DATA SEQUENCE VVRILGDMVY FDIDQALGTT TFDGLKEGDQ VNLEIHPXXX XXXXXXGLTG DATA SEQUENCE NIKGTALVAA IEENDAGFSV LIDIPKGLAE NLTVKDDIGI DGISLPITDM DATA SEQUENCE SDSIITLNYS RDLLASTNIA SLAKDVKVNV EILN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.861 176.300 -0.732 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 F N 1.026 120.794 119.950 -0.303 0.000 2.403 2 F HA 0.555 5.082 4.527 0.001 0.000 0.326 2 F C 1.025 176.738 175.800 -0.144 0.000 1.081 2 F CA -0.487 57.349 58.000 -0.274 0.000 1.041 2 F CB 0.952 39.836 39.000 -0.194 0.000 1.234 2 F HN 0.566 nan 8.300 nan 0.000 0.503 3 R N 0.644 121.188 120.500 0.073 0.000 2.210 3 R HA 0.215 4.555 4.340 0.000 0.000 0.203 3 R C 1.107 177.423 176.300 0.027 0.000 1.010 3 R CA 0.731 56.848 56.100 0.029 0.000 1.008 3 R CB -0.294 30.012 30.300 0.010 0.000 0.923 3 R HN 0.971 nan 8.270 nan 0.000 0.469 4 G N 0.582 109.405 108.800 0.039 0.000 2.182 4 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 4 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 4 G C -0.103 174.786 174.900 -0.019 0.000 1.042 4 G CA 0.015 45.111 45.100 -0.006 0.000 0.775 4 G HN 0.256 nan 8.290 nan 0.000 0.501 5 I N 1.036 121.604 120.570 -0.004 0.000 2.437 5 I HA 0.238 4.408 4.170 0.000 0.000 0.279 5 I C 0.624 176.736 176.117 -0.009 0.000 1.028 5 I CA -1.059 60.234 61.300 -0.010 0.000 1.142 5 I CB 1.739 39.737 38.000 -0.004 0.000 1.266 5 I HN -0.103 nan 8.210 nan 0.000 0.461 6 V N 7.070 126.972 119.914 -0.021 0.000 2.458 6 V HA -0.034 4.086 4.120 0.000 0.000 0.287 6 V C 1.325 177.405 176.094 -0.023 0.000 1.009 6 V CA 0.103 62.385 62.300 -0.029 0.000 1.091 6 V CB 0.650 32.451 31.823 -0.036 0.000 0.960 6 V HN 0.739 nan 8.190 nan 0.000 0.476 7 Q N 3.343 123.128 119.800 -0.026 0.000 2.245 7 Q HA 0.191 4.531 4.340 0.000 0.000 0.201 7 Q C 0.925 176.905 176.000 -0.035 0.000 0.955 7 Q CA 0.973 56.763 55.803 -0.022 0.000 0.870 7 Q CB 0.758 29.489 28.738 -0.013 0.000 0.945 7 Q HN 0.986 nan 8.270 nan 0.000 0.461 8 G N 0.530 109.295 108.800 -0.058 0.000 2.356 8 G HA2 0.430 4.391 3.960 0.000 0.000 0.294 8 G HA3 0.430 4.391 3.960 0.000 0.000 0.294 8 G C -1.670 173.172 174.900 -0.096 0.000 1.423 8 G CA -1.045 44.016 45.100 -0.064 0.000 0.806 8 G HN 0.141 nan 8.290 nan 0.000 0.527 9 R N -0.675 119.777 120.500 -0.079 0.000 2.670 9 R HA 0.829 5.169 4.340 0.000 0.000 0.289 9 R C 0.221 176.476 176.300 -0.075 0.000 0.965 9 R CA -0.489 55.561 56.100 -0.083 0.000 0.899 9 R CB 2.062 32.333 30.300 -0.048 0.000 1.173 9 R HN 0.981 nan 8.270 nan 0.000 0.456 10 G N 0.741 109.493 108.800 -0.080 0.000 2.552 10 G HA2 0.563 4.523 3.960 0.000 0.000 0.324 10 G HA3 0.563 4.523 3.960 0.000 0.000 0.324 10 G C -1.240 173.685 174.900 0.042 0.000 1.217 10 G CA -0.942 44.156 45.100 -0.002 0.000 0.989 10 G HN 0.351 nan 8.290 nan 0.000 0.490 11 V N 0.886 120.847 119.914 0.079 0.000 2.487 11 V HA 0.298 4.419 4.120 0.000 0.000 0.298 11 V C 0.120 176.256 176.094 0.071 0.000 1.028 11 V CA -0.591 61.744 62.300 0.058 0.000 0.860 11 V CB 1.556 33.403 31.823 0.039 0.000 0.991 11 V HN 0.602 nan 8.190 nan 0.000 0.427 12 I N 5.767 126.376 120.570 0.065 0.000 2.587 12 I HA 0.135 4.305 4.170 0.000 0.000 0.284 12 I C 1.277 177.401 176.117 0.011 0.000 1.134 12 I CA 0.058 61.391 61.300 0.054 0.000 1.410 12 I CB 0.488 38.515 38.000 0.046 0.000 1.392 12 I HN 0.641 nan 8.210 nan 0.000 0.545 13 R N 3.416 123.913 120.500 -0.006 0.000 2.167 13 R HA 0.157 4.497 4.340 0.000 0.000 0.201 13 R C 0.373 176.662 176.300 -0.018 0.000 1.024 13 R CA 0.463 56.554 56.100 -0.015 0.000 1.053 13 R CB 0.072 30.359 30.300 -0.023 0.000 0.987 13 R HN 0.733 nan 8.270 nan 0.000 0.493 14 S N -0.267 115.420 115.700 -0.022 0.000 2.549 14 S HA 0.685 5.155 4.470 0.000 0.000 0.280 14 S C -0.412 174.164 174.600 -0.041 0.000 1.109 14 S CA -0.791 57.408 58.200 -0.001 0.000 0.905 14 S CB 2.218 65.462 63.200 0.073 0.000 1.081 14 S HN 0.061 nan 8.310 nan 0.000 0.477 15 I N 2.569 123.105 120.570 -0.057 0.000 2.560 15 I HA 0.248 4.418 4.170 0.000 0.000 0.278 15 I C -0.351 175.760 176.117 -0.010 0.000 1.089 15 I CA -0.443 60.789 61.300 -0.113 0.000 1.086 15 I CB 2.049 39.888 38.000 -0.267 0.000 1.202 15 I HN 0.823 nan 8.210 nan 0.000 0.471 16 S N 5.244 120.974 115.700 0.050 0.000 2.410 16 S HA 0.479 4.950 4.470 0.000 0.000 0.304 16 S C -0.343 174.296 174.600 0.066 0.000 1.095 16 S CA -0.825 57.405 58.200 0.051 0.000 1.089 16 S CB 0.692 63.922 63.200 0.050 0.000 0.968 16 S HN 0.442 nan 8.310 nan 0.000 0.480 17 K N 2.524 122.956 120.400 0.053 0.000 2.172 17 K HA 0.537 4.857 4.320 0.000 0.000 0.276 17 K C 0.097 176.723 176.600 0.044 0.000 1.013 17 K CA -0.434 55.890 56.287 0.061 0.000 0.913 17 K CB 1.445 33.979 32.500 0.057 0.000 1.055 17 K HN 0.829 nan 8.250 nan 0.000 0.461 18 S N 0.627 116.353 115.700 0.043 0.000 2.745 18 S HA 0.241 4.711 4.470 0.000 0.000 0.306 18 S C 0.761 175.378 174.600 0.029 0.000 1.137 18 S CA -0.964 57.254 58.200 0.030 0.000 0.900 18 S CB 1.351 64.566 63.200 0.025 0.000 1.176 18 S HN 0.638 nan 8.310 nan 0.000 0.520 19 E N 0.329 120.542 120.200 0.022 0.000 2.160 19 E HA -0.167 4.183 4.350 0.000 0.000 0.195 19 E C 0.594 177.207 176.600 0.021 0.000 0.991 19 E CA 1.489 57.901 56.400 0.020 0.000 0.810 19 E CB -0.064 29.645 29.700 0.015 0.000 0.742 19 E HN 0.545 nan 8.360 nan 0.000 0.466 20 D N -0.776 119.637 120.400 0.021 0.000 2.431 20 D HA 0.044 4.684 4.640 0.000 0.000 0.235 20 D C 0.975 177.290 176.300 0.025 0.000 0.980 20 D CA 0.704 54.717 54.000 0.020 0.000 0.912 20 D CB 0.628 41.437 40.800 0.015 0.000 1.056 20 D HN 0.100 nan 8.370 nan 0.000 0.494 21 S N -0.947 114.771 115.700 0.030 0.000 2.840 21 S HA 0.597 5.068 4.470 0.000 0.000 0.307 21 S C -1.154 173.482 174.600 0.060 0.000 1.180 21 S CA -0.836 57.385 58.200 0.035 0.000 0.846 21 S CB 2.495 65.707 63.200 0.021 0.000 1.233 21 S HN -0.091 nan 8.310 nan 0.000 0.548 22 Q N -0.173 119.675 119.800 0.080 0.000 2.347 22 Q HA 0.549 4.889 4.340 0.000 0.000 0.271 22 Q C -1.427 174.694 176.000 0.203 0.000 1.064 22 Q CA -0.669 55.230 55.803 0.160 0.000 0.800 22 Q CB 2.542 31.441 28.738 0.268 0.000 1.304 22 Q HN 0.616 nan 8.270 nan 0.000 0.438 23 R N 1.927 122.559 120.500 0.220 0.000 2.198 23 R HA 0.221 4.561 4.340 0.000 0.000 0.339 23 R C -1.086 175.429 176.300 0.358 0.000 1.020 23 R CA 0.042 56.286 56.100 0.239 0.000 0.864 23 R CB 0.339 30.735 30.300 0.161 0.000 1.105 23 R HN 0.589 nan 8.270 nan 0.000 0.463 24 H N 2.438 121.598 119.070 0.149 0.000 2.517 24 H HA 0.294 4.851 4.556 0.002 0.000 0.317 24 H C -0.016 175.382 175.328 0.116 0.000 1.080 24 H CA -0.793 55.338 56.048 0.138 0.000 1.301 24 H CB 1.850 31.678 29.762 0.111 0.000 1.425 24 H HN 0.826 nan 8.280 nan 0.000 0.471 25 G N 5.013 113.852 108.800 0.064 0.000 2.504 25 G HA2 0.402 4.362 3.960 0.000 0.000 0.326 25 G HA3 0.402 4.362 3.960 0.000 0.000 0.326 25 G C -0.173 174.601 174.900 -0.211 0.000 1.073 25 G CA -0.455 44.404 45.100 -0.403 0.000 1.030 25 G HN 0.562 nan 8.290 nan 0.000 0.448 26 I N 2.213 122.709 120.570 -0.124 0.000 2.336 26 I HA 0.375 4.545 4.170 0.000 0.000 0.292 26 I C 0.746 176.921 176.117 0.097 0.000 0.991 26 I CA -0.743 60.627 61.300 0.117 0.000 1.227 26 I CB 1.962 40.224 38.000 0.436 0.000 1.366 26 I HN 0.471 nan 8.210 nan 0.000 0.466 27 A N 7.651 130.542 122.820 0.117 0.000 2.347 27 A HA 0.472 4.792 4.320 0.000 0.000 0.287 27 A C -0.430 177.366 177.584 0.353 0.000 1.199 27 A CA -0.111 51.996 52.037 0.117 0.000 0.851 27 A CB -0.149 18.882 19.000 0.051 0.000 1.118 27 A HN 0.644 nan 8.150 nan 0.000 0.525 28 F N 3.734 123.724 119.950 0.066 0.000 2.371 28 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 28 F C -1.316 174.610 175.800 0.210 0.000 1.107 28 F CA -2.144 55.956 58.000 0.165 0.000 1.137 28 F CB 1.343 40.505 39.000 0.270 0.000 1.214 28 F HN 0.441 nan 8.300 nan 0.000 0.536 29 P HA 0.043 nan 4.420 nan 0.000 0.274 29 P C -1.198 176.264 177.300 0.270 0.000 1.231 29 P CA -0.297 62.918 63.100 0.193 0.000 0.790 29 P CB 0.554 32.290 31.700 0.060 0.000 0.951 30 E N 0.479 120.816 120.200 0.229 0.000 2.529 30 E HA 0.157 4.507 4.350 0.000 0.000 0.259 30 E C 1.231 177.817 176.600 -0.024 0.000 0.966 30 E CA 1.225 57.737 56.400 0.187 0.000 0.937 30 E CB -0.404 29.380 29.700 0.140 0.000 0.923 30 E HN 0.818 nan 8.360 nan 0.000 0.468 31 G N 2.923 111.551 108.800 -0.287 0.000 2.284 31 G HA2 -0.345 3.616 3.960 0.000 0.000 0.230 31 G HA3 -0.345 3.616 3.960 0.000 0.000 0.230 31 G C 0.914 175.669 174.900 -0.241 0.000 1.021 31 G CA 0.389 45.328 45.100 -0.268 0.000 0.619 31 G HN 0.521 nan 8.290 nan 0.000 0.510 32 M N 0.199 119.731 119.600 -0.114 0.000 2.394 32 M HA 0.229 4.709 4.480 0.000 0.000 0.266 32 M C 2.307 178.755 176.300 0.247 0.000 1.098 32 M CA 1.601 56.947 55.300 0.077 0.000 1.149 32 M CB -0.249 32.413 32.600 0.104 0.000 1.369 32 M HN 0.490 nan 8.290 nan 0.000 0.450 33 F N 0.223 120.372 119.950 0.333 0.000 2.365 33 F HA -0.057 4.471 4.527 0.002 0.000 0.300 33 F C 1.737 177.590 175.800 0.087 0.000 1.090 33 F CA 0.706 58.815 58.000 0.181 0.000 1.408 33 F CB -1.036 37.995 39.000 0.052 0.000 1.060 33 F HN 0.062 nan 8.300 nan 0.000 0.534 34 Q N 0.859 120.498 119.800 -0.269 0.000 2.432 34 Q HA 0.198 4.538 4.340 0.000 0.000 0.205 34 Q C 1.631 177.618 176.000 -0.021 0.000 0.945 34 Q CA 0.661 56.391 55.803 -0.123 0.000 0.924 34 Q CB -0.097 28.487 28.738 -0.257 0.000 1.016 34 Q HN 0.551 nan 8.270 nan 0.000 0.503 35 L N -0.118 121.113 121.223 0.013 0.000 2.607 35 L HA 0.214 4.555 4.340 0.000 0.000 0.228 35 L C 0.263 177.195 176.870 0.102 0.000 1.123 35 L CA -0.350 54.523 54.840 0.054 0.000 0.890 35 L CB 0.228 42.322 42.059 0.059 0.000 1.103 35 L HN 0.037 nan 8.230 nan 0.000 0.468 36 V N -5.185 114.802 119.914 0.123 0.000 3.141 36 V HA 0.749 4.869 4.120 0.000 0.000 0.312 36 V C -1.385 174.748 176.094 0.065 0.000 1.157 36 V CA -0.657 61.717 62.300 0.124 0.000 1.041 36 V CB 2.957 34.900 31.823 0.200 0.000 1.071 36 V HN -0.097 nan 8.190 nan 0.000 0.441 37 D N -0.384 120.039 120.400 0.038 0.000 2.692 37 D HA 0.404 5.044 4.640 0.000 0.000 0.303 37 D C -1.088 175.200 176.300 -0.020 0.000 1.278 37 D CA -0.260 53.742 54.000 0.003 0.000 0.852 37 D CB 2.443 43.252 40.800 0.015 0.000 1.375 37 D HN 0.634 nan 8.370 nan 0.000 0.453 38 V N 2.267 122.160 119.914 -0.034 0.000 2.694 38 V HA 0.123 4.243 4.120 0.000 0.000 0.306 38 V C 0.522 176.608 176.094 -0.013 0.000 1.054 38 V CA 1.060 63.335 62.300 -0.042 0.000 1.161 38 V CB 0.532 32.331 31.823 -0.039 0.000 0.916 38 V HN 0.749 nan 8.190 nan 0.000 0.490 39 D N 1.012 121.409 120.400 -0.005 0.000 2.704 39 D HA -0.134 4.506 4.640 0.000 0.000 0.186 39 D C 0.624 176.957 176.300 0.056 0.000 0.957 39 D CA 1.416 55.431 54.000 0.024 0.000 1.011 39 D CB -1.261 39.549 40.800 0.017 0.000 1.064 39 D HN 0.685 nan 8.370 nan 0.000 0.453 40 T N 1.006 115.599 114.554 0.066 0.000 2.888 40 T HA 0.366 4.716 4.350 0.000 0.000 0.301 40 T C 0.524 175.337 174.700 0.187 0.000 1.001 40 T CA -0.071 62.102 62.100 0.121 0.000 1.147 40 T CB 1.515 70.466 68.868 0.138 0.000 0.931 40 T HN -0.121 nan 8.240 nan 0.000 0.541 41 V N 6.678 126.722 119.914 0.216 0.000 2.328 41 V HA 0.501 4.621 4.120 0.000 0.000 0.278 41 V C 0.247 176.564 176.094 0.372 0.000 1.021 41 V CA -0.489 61.972 62.300 0.269 0.000 0.838 41 V CB 0.468 32.434 31.823 0.239 0.000 0.999 41 V HN 0.877 nan 8.190 nan 0.000 0.447 42 M N 4.433 124.235 119.600 0.337 0.000 2.791 42 M HA 0.802 5.282 4.480 0.000 0.000 0.286 42 M C -1.899 174.381 176.300 -0.033 0.000 1.238 42 M CA -1.053 54.424 55.300 0.294 0.000 0.762 42 M CB 1.962 34.766 32.600 0.340 0.000 1.758 42 M HN 0.232 nan 8.290 nan 0.000 0.447 43 L N 1.751 122.838 121.223 -0.227 0.000 2.272 43 L HA 0.595 4.936 4.340 0.000 0.000 0.289 43 L C -1.004 175.734 176.870 -0.220 0.000 1.032 43 L CA -0.335 54.280 54.840 -0.376 0.000 0.810 43 L CB 1.742 43.410 42.059 -0.652 0.000 1.205 43 L HN 0.530 nan 8.230 nan 0.000 0.422 44 V N 4.245 124.042 119.914 -0.194 0.000 2.350 44 V HA 0.355 4.475 4.120 0.000 0.000 0.285 44 V C 0.527 176.626 176.094 0.008 0.000 1.014 44 V CA -0.785 61.447 62.300 -0.114 0.000 0.831 44 V CB 0.887 32.573 31.823 -0.228 0.000 1.000 44 V HN 0.896 nan 8.190 nan 0.000 0.433 45 N N 3.889 122.548 118.700 -0.068 0.000 2.725 45 N HA -0.245 4.495 4.740 0.000 0.000 0.249 45 N C 1.142 176.579 175.510 -0.122 0.000 1.103 45 N CA 0.529 53.508 53.050 -0.118 0.000 0.707 45 N CB -0.632 37.718 38.487 -0.227 0.000 1.043 45 N HN 1.342 nan 8.380 nan 0.000 0.553 46 G N -0.791 107.926 108.800 -0.138 0.000 2.184 46 G HA2 -0.360 3.601 3.960 0.000 0.000 0.264 46 G HA3 -0.360 3.601 3.960 0.000 0.000 0.264 46 G C 0.221 175.025 174.900 -0.161 0.000 0.975 46 G CA 0.407 45.406 45.100 -0.169 0.000 0.642 46 G HN 0.667 nan 8.290 nan 0.000 0.536 47 C N 1.890 121.135 119.300 -0.091 0.000 2.295 47 C HA 0.725 5.185 4.460 0.000 0.000 0.331 47 C C 1.173 176.099 174.990 -0.106 0.000 1.280 47 C CA -0.028 58.971 59.018 -0.032 0.000 1.746 47 C CB 0.290 28.139 27.740 0.182 0.000 2.328 47 C HN 0.552 nan 8.230 nan 0.000 0.521 48 S N 6.198 121.837 115.700 -0.103 0.000 2.571 48 S HA 0.145 4.615 4.470 0.000 0.000 0.297 48 S C -0.013 174.562 174.600 -0.043 0.000 1.234 48 S CA 0.389 58.547 58.200 -0.070 0.000 1.120 48 S CB -0.416 62.797 63.200 0.021 0.000 0.923 48 S HN 0.832 nan 8.310 nan 0.000 0.504 49 N N 1.656 120.327 118.700 -0.048 0.000 2.328 49 N HA 0.484 5.224 4.740 0.000 0.000 0.299 49 N C -0.909 174.759 175.510 0.265 0.000 1.179 49 N CA -0.546 52.506 53.050 0.003 0.000 0.793 49 N CB 1.857 40.152 38.487 -0.321 0.000 1.366 49 N HN 0.306 nan 8.380 nan 0.000 0.493 50 T N 0.237 114.983 114.554 0.320 0.000 2.770 50 T HA 0.286 4.636 4.350 0.000 0.000 0.283 50 T C 0.179 174.990 174.700 0.185 0.000 0.988 50 T CA -0.515 61.739 62.100 0.257 0.000 0.957 50 T CB 1.022 69.967 68.868 0.129 0.000 0.930 50 T HN 0.100 nan 8.240 nan 0.000 0.443 51 V N 4.471 124.390 119.914 0.008 0.000 2.475 51 V HA 0.006 4.126 4.120 0.000 0.000 0.292 51 V C 1.365 177.340 176.094 -0.197 0.000 1.003 51 V CA 0.427 62.486 62.300 -0.402 0.000 1.120 51 V CB 0.876 32.516 31.823 -0.304 0.000 0.937 51 V HN 0.810 nan 8.190 nan 0.000 0.476 52 V N 5.994 125.785 119.914 -0.205 0.000 3.307 52 V HA 0.323 4.443 4.120 0.000 0.000 0.253 52 V C 0.833 176.870 176.094 -0.094 0.000 1.149 52 V CA 0.926 63.170 62.300 -0.093 0.000 1.112 52 V CB 0.077 31.873 31.823 -0.045 0.000 0.777 52 V HN 0.926 nan 8.190 nan 0.000 0.464 53 R N -0.039 120.399 120.500 -0.103 0.000 2.634 53 R HA 0.500 4.841 4.340 0.000 0.000 0.263 53 R C -2.153 174.158 176.300 0.019 0.000 1.060 53 R CA -0.562 55.497 56.100 -0.068 0.000 0.898 53 R CB 1.886 32.089 30.300 -0.162 0.000 1.253 53 R HN 0.214 nan 8.270 nan 0.000 0.461 54 I N 4.392 124.960 120.570 -0.003 0.000 2.692 54 I HA 0.444 4.614 4.170 0.000 0.000 0.293 54 I C -1.987 174.131 176.117 0.002 0.000 1.200 54 I CA -0.910 60.385 61.300 -0.008 0.000 1.036 54 I CB 2.036 39.975 38.000 -0.101 0.000 1.258 54 I HN 0.553 nan 8.210 nan 0.000 0.421 55 L N 8.536 129.765 121.223 0.010 0.000 2.518 55 L HA 0.559 4.900 4.340 0.000 0.000 0.262 55 L C 0.320 177.131 176.870 -0.099 0.000 0.982 55 L CA 0.797 55.627 54.840 -0.017 0.000 0.873 55 L CB 0.490 42.566 42.059 0.029 0.000 1.198 55 L HN 1.037 nan 8.230 nan 0.000 0.427 56 G N 5.309 114.028 108.800 -0.134 0.000 2.557 56 G HA2 -0.361 3.599 3.960 0.000 0.000 0.292 56 G HA3 -0.361 3.599 3.960 0.000 0.000 0.292 56 G C 0.286 174.825 174.900 -0.603 0.000 1.162 56 G CA 0.632 45.559 45.100 -0.290 0.000 0.964 56 G HN 0.822 nan 8.290 nan 0.000 0.541 57 D N 0.013 119.958 120.400 -0.757 0.000 2.395 57 D HA 0.294 4.935 4.640 0.000 0.000 0.213 57 D C 0.983 177.065 176.300 -0.364 0.000 1.110 57 D CA 0.001 53.497 54.000 -0.841 0.000 0.835 57 D CB 0.035 40.315 40.800 -0.866 0.000 0.965 57 D HN 0.304 nan 8.370 nan 0.000 0.505 58 M N 1.568 120.975 119.600 -0.321 0.000 2.080 58 M HA 0.303 4.784 4.480 0.000 0.000 0.350 58 M C -0.819 175.200 176.300 -0.468 0.000 1.173 58 M CA -0.715 54.376 55.300 -0.348 0.000 1.052 58 M CB 1.608 34.071 32.600 -0.229 0.000 1.577 58 M HN -0.223 nan 8.290 nan 0.000 0.455 59 V N 5.412 124.936 119.914 -0.650 0.000 2.495 59 V HA 0.447 4.567 4.120 0.000 0.000 0.298 59 V C -0.963 174.732 176.094 -0.665 0.000 1.031 59 V CA -0.777 61.114 62.300 -0.680 0.000 0.871 59 V CB 1.477 32.641 31.823 -1.097 0.000 0.988 59 V HN 0.613 nan 8.190 nan 0.000 0.432 60 Y N 3.882 123.935 120.300 -0.411 0.000 2.377 60 Y HA 0.742 5.291 4.550 -0.001 0.000 0.339 60 Y C -0.449 175.176 175.900 -0.458 0.000 1.011 60 Y CA -0.962 56.986 58.100 -0.254 0.000 1.093 60 Y CB 1.606 39.981 38.460 -0.141 0.000 1.201 60 Y HN 0.503 nan 8.280 nan 0.000 0.455 61 F N 1.561 121.573 119.950 0.103 0.000 2.529 61 F HA 0.335 4.862 4.527 -0.000 0.000 0.320 61 F C -0.430 175.360 175.800 -0.017 0.000 1.118 61 F CA -1.194 56.809 58.000 0.005 0.000 0.915 61 F CB 1.508 40.453 39.000 -0.092 0.000 1.161 61 F HN 0.380 nan 8.300 nan 0.000 0.445 62 D N 4.249 124.728 120.400 0.131 0.000 2.347 62 D HA 0.350 4.990 4.640 0.000 0.000 0.235 62 D C -0.199 176.090 176.300 -0.017 0.000 1.149 62 D CA 0.160 54.194 54.000 0.058 0.000 0.850 62 D CB 1.319 42.141 40.800 0.037 0.000 1.061 62 D HN 0.340 nan 8.370 nan 0.000 0.487 63 I N 2.892 123.403 120.570 -0.098 0.000 2.307 63 I HA 0.143 4.313 4.170 0.000 0.000 0.289 63 I C 0.391 176.453 176.117 -0.093 0.000 1.021 63 I CA -0.315 60.856 61.300 -0.216 0.000 1.224 63 I CB 1.095 38.777 38.000 -0.530 0.000 1.376 63 I HN 0.287 nan 8.210 nan 0.000 0.470 64 D N 2.804 123.170 120.400 -0.057 0.000 2.900 64 D HA -0.122 4.518 4.640 0.000 0.000 0.175 64 D C 1.423 177.721 176.300 -0.003 0.000 1.476 64 D CA -0.152 53.840 54.000 -0.013 0.000 1.488 64 D CB -0.351 40.449 40.800 -0.001 0.000 1.426 64 D HN 0.386 nan 8.370 nan 0.000 0.295 65 Q N 0.494 120.291 119.800 -0.004 0.000 2.248 65 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 65 Q C 1.578 177.586 176.000 0.013 0.000 0.984 65 Q CA 1.950 57.757 55.803 0.006 0.000 0.875 65 Q CB -0.160 28.582 28.738 0.007 0.000 0.910 65 Q HN 0.416 nan 8.270 nan 0.000 0.433 66 A N -0.270 122.556 122.820 0.009 0.000 2.195 66 A HA 0.098 4.418 4.320 0.000 0.000 0.210 66 A C 1.818 179.449 177.584 0.079 0.000 1.165 66 A CA -0.141 51.922 52.037 0.044 0.000 0.806 66 A CB -0.136 18.894 19.000 0.051 0.000 0.847 66 A HN 0.391 nan 8.150 nan 0.000 0.482 67 L N -0.477 120.781 121.223 0.058 0.000 2.137 67 L HA -0.225 4.115 4.340 0.000 0.000 0.213 67 L C 2.516 179.423 176.870 0.063 0.000 1.085 67 L CA 1.363 56.248 54.840 0.075 0.000 0.760 67 L CB -0.422 41.669 42.059 0.053 0.000 0.893 67 L HN 0.515 nan 8.230 nan 0.000 0.434 68 G N -1.785 107.042 108.800 0.044 0.000 2.777 68 G HA2 -0.091 3.870 3.960 0.000 0.000 0.211 68 G HA3 -0.091 3.870 3.960 0.000 0.000 0.211 68 G C 1.169 176.084 174.900 0.024 0.000 1.149 68 G CA 0.895 46.014 45.100 0.031 0.000 0.785 68 G HN 0.446 nan 8.290 nan 0.000 0.536 69 T N -3.625 110.946 114.554 0.028 0.000 3.288 69 T HA 0.421 4.771 4.350 0.000 0.000 0.293 69 T C 0.241 174.946 174.700 0.008 0.000 1.008 69 T CA -0.132 61.977 62.100 0.014 0.000 0.929 69 T CB 1.009 69.885 68.868 0.014 0.000 1.152 69 T HN -0.020 nan 8.240 nan 0.000 0.517 70 T N 1.053 115.619 114.554 0.019 0.000 2.831 70 T HA 0.543 4.893 4.350 0.000 0.000 0.287 70 T C 1.063 175.717 174.700 -0.075 0.000 1.070 70 T CA 0.135 62.225 62.100 -0.016 0.000 1.010 70 T CB 1.883 70.828 68.868 0.128 0.000 1.264 70 T HN 0.237 nan 8.240 nan 0.000 0.532 71 T N -0.685 113.722 114.554 -0.245 0.000 3.086 71 T HA 0.224 4.574 4.350 0.000 0.000 0.250 71 T C 1.518 176.100 174.700 -0.197 0.000 1.074 71 T CA 0.167 62.132 62.100 -0.225 0.000 0.988 71 T CB -0.560 68.141 68.868 -0.277 0.000 0.988 71 T HN 0.474 nan 8.240 nan 0.000 0.530 72 F N 3.657 123.594 119.950 -0.021 0.000 2.120 72 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 72 F C 2.235 178.092 175.800 0.096 0.000 1.095 72 F CA 1.414 59.417 58.000 0.006 0.000 1.249 72 F CB -0.344 38.572 39.000 -0.140 0.000 0.995 72 F HN 0.311 nan 8.300 nan 0.000 0.480 73 D N -0.835 119.701 120.400 0.226 0.000 2.392 73 D HA -0.054 4.587 4.640 0.000 0.000 0.228 73 D C 1.810 178.180 176.300 0.115 0.000 1.003 73 D CA 1.062 55.166 54.000 0.174 0.000 0.917 73 D CB -0.899 39.971 40.800 0.116 0.000 0.890 73 D HN 0.354 nan 8.370 nan 0.000 0.532 74 G N -0.292 108.560 108.800 0.087 0.000 3.192 74 G HA2 0.286 4.246 3.960 0.000 0.000 0.239 74 G HA3 0.286 4.246 3.960 0.000 0.000 0.239 74 G C 0.450 175.373 174.900 0.039 0.000 1.084 74 G CA -0.385 44.740 45.100 0.042 0.000 0.784 74 G HN 0.178 nan 8.290 nan 0.000 0.540 75 L N 0.745 122.017 121.223 0.082 0.000 2.399 75 L HA 0.604 4.944 4.340 0.000 0.000 0.265 75 L C 0.043 176.943 176.870 0.049 0.000 1.089 75 L CA -0.892 53.990 54.840 0.070 0.000 0.802 75 L CB 1.681 43.821 42.059 0.135 0.000 1.180 75 L HN 0.093 nan 8.230 nan 0.000 0.454 76 K N -0.285 120.123 120.400 0.013 0.000 2.433 76 K HA 0.459 4.779 4.320 0.000 0.000 0.252 76 K C -1.072 175.512 176.600 -0.026 0.000 1.015 76 K CA -0.953 55.324 56.287 -0.017 0.000 0.860 76 K CB 0.767 33.261 32.500 -0.010 0.000 1.359 76 K HN 0.336 nan 8.250 nan 0.000 0.452 77 E N 0.202 120.379 120.200 -0.040 0.000 2.529 77 E HA 0.198 4.548 4.350 0.000 0.000 0.259 77 E C 0.498 177.090 176.600 -0.013 0.000 0.966 77 E CA 1.149 57.530 56.400 -0.031 0.000 0.937 77 E CB -0.009 29.674 29.700 -0.028 0.000 0.923 77 E HN 0.865 nan 8.360 nan 0.000 0.468 78 G N 3.167 111.964 108.800 -0.004 0.000 2.232 78 G HA2 -0.204 3.757 3.960 0.000 0.000 0.226 78 G HA3 -0.204 3.757 3.960 0.000 0.000 0.226 78 G C -0.097 174.805 174.900 0.002 0.000 0.996 78 G CA -0.171 44.929 45.100 -0.000 0.000 0.626 78 G HN 0.565 nan 8.290 nan 0.000 0.509 79 D N 1.572 121.974 120.400 0.004 0.000 2.372 79 D HA 0.438 5.078 4.640 0.000 0.000 0.243 79 D C 0.833 177.141 176.300 0.012 0.000 1.121 79 D CA 0.346 54.348 54.000 0.003 0.000 0.898 79 D CB 0.670 41.475 40.800 0.007 0.000 1.202 79 D HN 0.522 nan 8.370 nan 0.000 0.428 80 Q N 0.147 119.944 119.800 -0.005 0.000 2.230 80 Q HA 0.525 4.865 4.340 0.000 0.000 0.248 80 Q C -0.367 175.627 176.000 -0.011 0.000 0.915 80 Q CA -0.817 54.982 55.803 -0.007 0.000 0.900 80 Q CB 1.867 30.591 28.738 -0.024 0.000 1.229 80 Q HN 0.321 nan 8.270 nan 0.000 0.439 81 V N -1.091 118.818 119.914 -0.008 0.000 2.876 81 V HA 0.494 4.614 4.120 0.000 0.000 0.312 81 V C -0.790 175.269 176.094 -0.058 0.000 1.085 81 V CA -1.184 61.104 62.300 -0.020 0.000 0.945 81 V CB 1.918 33.763 31.823 0.038 0.000 1.017 81 V HN 0.750 nan 8.190 nan 0.000 0.428 82 N N 2.325 120.982 118.700 -0.072 0.000 2.529 82 N HA 0.694 5.435 4.740 0.000 0.000 0.278 82 N C -1.150 174.290 175.510 -0.118 0.000 1.146 82 N CA -0.499 52.499 53.050 -0.087 0.000 0.980 82 N CB 1.217 39.658 38.487 -0.076 0.000 1.124 82 N HN 0.612 nan 8.380 nan 0.000 0.458 83 L N 1.275 122.412 121.223 -0.143 0.000 2.410 83 L HA 0.471 4.811 4.340 0.000 0.000 0.270 83 L C -0.537 176.266 176.870 -0.112 0.000 0.983 83 L CA -0.530 54.202 54.840 -0.179 0.000 0.822 83 L CB 2.084 43.925 42.059 -0.363 0.000 1.285 83 L HN 0.559 nan 8.230 nan 0.000 0.409 84 E N 3.211 123.370 120.200 -0.068 0.000 2.275 84 E HA 0.580 4.930 4.350 0.000 0.000 0.270 84 E C -1.526 175.170 176.600 0.160 0.000 0.882 84 E CA -0.590 55.825 56.400 0.025 0.000 0.758 84 E CB 2.318 32.032 29.700 0.022 0.000 1.195 84 E HN 0.477 nan 8.360 nan 0.000 0.419 85 I N 3.221 123.912 120.570 0.203 0.000 2.498 85 I HA 0.233 4.404 4.170 0.000 0.000 0.301 85 I C 0.824 177.118 176.117 0.295 0.000 0.984 85 I CA -0.897 60.573 61.300 0.283 0.000 1.204 85 I CB 1.204 39.322 38.000 0.196 0.000 1.362 85 I HN 0.587 nan 8.210 nan 0.000 0.471 86 H N 5.096 124.277 119.070 0.186 0.000 2.765 86 H HA 0.201 4.757 4.556 0.000 0.000 0.385 86 H C -2.108 173.171 175.328 -0.082 0.000 1.562 86 H CA -0.289 55.661 56.048 -0.162 0.000 1.473 86 H CB 0.528 30.111 29.762 -0.298 0.000 1.536 86 H HN 0.500 nan 8.280 nan 0.000 0.610 98 L N 1.288 122.555 121.223 0.073 0.000 2.346 98 L HA 0.524 4.865 4.340 0.000 0.000 0.276 98 L C 1.606 178.583 176.870 0.179 0.000 1.006 98 L CA -0.701 54.188 54.840 0.083 0.000 0.817 98 L CB 2.429 44.508 42.059 0.034 0.000 1.272 98 L HN 0.836 nan 8.230 nan 0.000 0.421 99 T N -2.931 111.700 114.554 0.128 0.000 3.051 99 T HA 0.160 4.510 4.350 0.000 0.000 0.255 99 T C 1.268 176.069 174.700 0.168 0.000 1.085 99 T CA 0.588 62.797 62.100 0.181 0.000 1.109 99 T CB 0.462 69.394 68.868 0.106 0.000 0.921 99 T HN 0.975 nan 8.240 nan 0.000 0.488 100 G N 1.636 110.446 108.800 0.017 0.000 2.175 100 G HA2 -0.236 3.725 3.960 0.000 0.000 0.244 100 G HA3 -0.236 3.725 3.960 0.000 0.000 0.244 100 G C -0.095 174.785 174.900 -0.034 0.000 0.982 100 G CA -0.166 44.873 45.100 -0.101 0.000 0.641 100 G HN 0.636 nan 8.290 nan 0.000 0.527 101 N N 1.650 120.355 118.700 0.009 0.000 2.555 101 N HA 0.424 5.164 4.740 0.000 0.000 0.244 101 N C 0.309 175.820 175.510 0.002 0.000 1.114 101 N CA -0.748 52.310 53.050 0.014 0.000 0.963 101 N CB 0.651 39.155 38.487 0.029 0.000 1.276 101 N HN 0.142 nan 8.380 nan 0.000 0.510 102 I N 2.466 123.034 120.570 -0.003 0.000 2.668 102 I HA -0.080 4.091 4.170 0.000 0.000 0.285 102 I C 1.579 177.694 176.117 -0.003 0.000 1.168 102 I CA 0.405 61.699 61.300 -0.010 0.000 1.424 102 I CB 1.002 38.994 38.000 -0.013 0.000 1.377 102 I HN 0.497 nan 8.210 nan 0.000 0.560 103 K N 5.472 125.868 120.400 -0.007 0.000 2.062 103 K HA 0.075 4.396 4.320 0.000 0.000 0.205 103 K C 0.691 177.288 176.600 -0.005 0.000 1.051 103 K CA 1.281 57.566 56.287 -0.003 0.000 0.941 103 K CB 0.057 32.554 32.500 -0.005 0.000 0.719 103 K HN 0.909 nan 8.250 nan 0.000 0.440 104 G N -2.403 106.389 108.800 -0.013 0.000 2.341 104 G HA2 0.212 4.172 3.960 0.000 0.000 0.299 104 G HA3 0.212 4.172 3.960 0.000 0.000 0.299 104 G C -1.382 173.501 174.900 -0.027 0.000 1.274 104 G CA -0.466 44.625 45.100 -0.015 0.000 0.853 104 G HN -0.043 nan 8.290 nan 0.000 0.493 105 T N -0.192 114.346 114.554 -0.028 0.000 2.895 105 T HA 0.784 5.135 4.350 0.000 0.000 0.283 105 T C -0.096 174.586 174.700 -0.031 0.000 1.014 105 T CA 0.633 62.710 62.100 -0.039 0.000 1.037 105 T CB 1.200 70.044 68.868 -0.040 0.000 1.006 105 T HN 1.619 nan 8.240 nan 0.000 0.468 106 A N 3.116 125.915 122.820 -0.035 0.000 2.556 106 A HA 0.831 5.152 4.320 0.000 0.000 0.294 106 A C -1.555 176.011 177.584 -0.031 0.000 1.091 106 A CA -0.702 51.320 52.037 -0.026 0.000 0.704 106 A CB 1.183 20.172 19.000 -0.019 0.000 1.300 106 A HN 0.756 nan 8.150 nan 0.000 0.406 107 L N 0.950 122.158 121.223 -0.025 0.000 2.331 107 L HA 0.510 4.851 4.340 0.000 0.000 0.275 107 L C -0.392 176.463 176.870 -0.025 0.000 1.022 107 L CA -1.228 53.594 54.840 -0.029 0.000 0.812 107 L CB 1.806 43.850 42.059 -0.025 0.000 1.257 107 L HN 0.439 nan 8.230 nan 0.000 0.435 108 V N 2.231 122.124 119.914 -0.035 0.000 2.446 108 V HA 0.034 4.154 4.120 0.000 0.000 0.276 108 V C 1.138 177.218 176.094 -0.023 0.000 1.030 108 V CA 0.450 62.730 62.300 -0.034 0.000 1.033 108 V CB 0.848 32.636 31.823 -0.059 0.000 0.993 108 V HN 1.031 nan 8.190 nan 0.000 0.477 109 A N 4.459 127.272 122.820 -0.012 0.000 1.970 109 A HA 0.580 4.900 4.320 0.000 0.000 0.216 109 A C 1.068 178.649 177.584 -0.006 0.000 1.170 109 A CA 1.247 53.280 52.037 -0.007 0.000 0.645 109 A CB 0.044 19.044 19.000 -0.001 0.000 0.816 109 A HN 1.300 nan 8.150 nan 0.000 0.447 110 A N -1.898 120.919 122.820 -0.005 0.000 2.540 110 A HA 0.655 4.975 4.320 0.000 0.000 0.291 110 A C -1.357 176.228 177.584 0.002 0.000 1.083 110 A CA 0.037 52.074 52.037 -0.001 0.000 0.650 110 A CB 0.402 19.406 19.000 0.006 0.000 1.292 110 A HN 0.930 nan 8.150 nan 0.000 0.435 111 I N -0.013 120.565 120.570 0.013 0.000 2.667 111 I HA 0.437 4.607 4.170 0.000 0.000 0.288 111 I C -1.591 174.563 176.117 0.061 0.000 1.267 111 I CA -0.049 61.271 61.300 0.033 0.000 1.055 111 I CB 1.742 39.745 38.000 0.006 0.000 1.294 111 I HN 0.749 nan 8.210 nan 0.000 0.429 112 E N 6.919 127.164 120.200 0.074 0.000 2.102 112 E HA 0.320 4.671 4.350 0.000 0.000 0.263 112 E C -0.978 175.637 176.600 0.025 0.000 0.894 112 E CA -0.561 55.866 56.400 0.045 0.000 0.746 112 E CB 1.612 31.325 29.700 0.020 0.000 1.129 112 E HN 0.541 nan 8.360 nan 0.000 0.416 113 E N 2.120 122.312 120.200 -0.013 0.000 2.369 113 E HA 0.263 4.613 4.350 0.000 0.000 0.255 113 E C -0.082 176.351 176.600 -0.279 0.000 1.172 113 E CA -0.213 56.017 56.400 -0.284 0.000 0.932 113 E CB 0.683 30.233 29.700 -0.250 0.000 1.040 113 E HN 0.515 nan 8.360 nan 0.000 0.454 114 N N -0.827 117.629 118.700 -0.407 0.000 3.501 114 N HA -0.015 4.726 4.740 0.000 0.000 0.235 114 N C -0.670 174.689 175.510 -0.252 0.000 1.442 114 N CA -0.442 52.465 53.050 -0.239 0.000 0.872 114 N CB 0.361 38.758 38.487 -0.151 0.000 1.414 114 N HN 0.160 nan 8.380 nan 0.000 0.485 115 D N 0.333 120.643 120.400 -0.150 0.000 2.156 115 D HA -0.195 4.445 4.640 0.000 0.000 0.190 115 D C 1.897 178.129 176.300 -0.113 0.000 0.998 115 D CA 2.906 56.837 54.000 -0.114 0.000 0.842 115 D CB -1.001 39.758 40.800 -0.069 0.000 0.974 115 D HN 0.682 nan 8.370 nan 0.000 0.447 116 A N 0.287 123.056 122.820 -0.085 0.000 1.869 116 A HA 0.102 4.423 4.320 0.000 0.000 0.218 116 A C 1.443 178.994 177.584 -0.055 0.000 1.203 116 A CA 2.667 54.673 52.037 -0.053 0.000 0.638 116 A CB -0.765 18.215 19.000 -0.033 0.000 0.831 116 A HN 0.487 nan 8.150 nan 0.000 0.450 117 G N -3.786 104.948 108.800 -0.111 0.000 2.435 117 G HA2 0.462 4.423 3.960 0.000 0.000 0.296 117 G HA3 0.462 4.423 3.960 0.000 0.000 0.296 117 G C -1.402 173.354 174.900 -0.239 0.000 1.240 117 G CA -0.592 44.453 45.100 -0.090 0.000 0.872 117 G HN 0.244 nan 8.290 nan 0.000 0.480 118 F N 1.755 121.744 119.950 0.066 0.000 2.427 118 F HA 0.543 5.070 4.527 0.000 0.000 0.346 118 F C 0.936 176.787 175.800 0.085 0.000 1.120 118 F CA -0.918 57.101 58.000 0.032 0.000 1.033 118 F CB 2.173 41.140 39.000 -0.054 0.000 1.126 118 F HN 0.351 nan 8.300 nan 0.000 0.462 119 S N 2.604 118.416 115.700 0.187 0.000 2.411 119 S HA 0.567 5.037 4.470 0.000 0.000 0.304 119 S C -0.586 174.099 174.600 0.142 0.000 1.098 119 S CA -0.688 57.607 58.200 0.158 0.000 1.068 119 S CB 0.022 63.272 63.200 0.084 0.000 1.032 119 S HN 0.347 nan 8.310 nan 0.000 0.511 120 V N 5.343 125.359 119.914 0.170 0.000 2.439 120 V HA 0.404 4.524 4.120 0.000 0.000 0.282 120 V C 0.089 176.237 176.094 0.090 0.000 1.039 120 V CA -0.750 61.599 62.300 0.082 0.000 0.913 120 V CB 1.115 32.925 31.823 -0.021 0.000 0.983 120 V HN 0.843 nan 8.190 nan 0.000 0.460 121 L N 6.026 127.277 121.223 0.046 0.000 2.307 121 L HA 0.635 4.975 4.340 0.000 0.000 0.284 121 L C -0.597 176.288 176.870 0.024 0.000 1.023 121 L CA -0.330 54.533 54.840 0.038 0.000 0.810 121 L CB 1.648 43.723 42.059 0.026 0.000 1.231 121 L HN 0.475 nan 8.230 nan 0.000 0.423 122 I N 1.999 122.585 120.570 0.026 0.000 2.498 122 I HA 0.210 4.380 4.170 0.000 0.000 0.290 122 I C -0.815 175.307 176.117 0.009 0.000 1.032 122 I CA -0.560 60.748 61.300 0.014 0.000 1.073 122 I CB 2.429 40.442 38.000 0.022 0.000 1.251 122 I HN 0.486 nan 8.210 nan 0.000 0.426 123 D N 7.384 127.785 120.400 0.001 0.000 2.411 123 D HA 0.239 4.879 4.640 0.000 0.000 0.225 123 D C -0.338 175.961 176.300 -0.002 0.000 1.156 123 D CA -0.289 53.711 54.000 -0.000 0.000 0.874 123 D CB 0.579 41.378 40.800 -0.003 0.000 1.034 123 D HN 0.129 nan 8.370 nan 0.000 0.502 124 I N 6.412 126.982 120.570 -0.000 0.000 2.363 124 I HA 0.195 4.366 4.170 0.000 0.000 0.292 124 I C -1.823 174.293 176.117 -0.003 0.000 1.075 124 I CA -2.206 59.093 61.300 -0.002 0.000 1.333 124 I CB 0.425 38.425 38.000 -0.000 0.000 1.415 124 I HN 0.240 nan 8.210 nan 0.000 0.502 125 P HA 0.179 nan 4.420 nan 0.000 0.275 125 P C 0.315 177.614 177.300 -0.002 0.000 1.228 125 P CA -0.485 62.613 63.100 -0.003 0.000 0.786 125 P CB 1.121 32.818 31.700 -0.005 0.000 0.927 126 K N 1.591 121.990 120.400 -0.001 0.000 2.360 126 K HA -0.096 4.224 4.320 0.000 0.000 0.201 126 K C 2.107 178.707 176.600 -0.001 0.000 1.046 126 K CA 1.513 57.799 56.287 -0.001 0.000 0.940 126 K CB -0.706 31.794 32.500 -0.000 0.000 0.748 126 K HN 0.638 nan 8.250 nan 0.000 0.465 127 G N 1.032 109.831 108.800 -0.001 0.000 2.448 127 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 127 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 127 G C 1.365 176.264 174.900 -0.001 0.000 1.127 127 G CA 0.459 45.559 45.100 -0.001 0.000 0.766 127 G HN 0.122 nan 8.290 nan 0.000 0.552 128 L N -0.636 120.586 121.223 -0.002 0.000 2.200 128 L HA 0.496 4.836 4.340 0.000 0.000 0.200 128 L C 1.031 177.900 176.870 -0.002 0.000 1.072 128 L CA 0.741 55.579 54.840 -0.003 0.000 0.787 128 L CB -0.023 42.033 42.059 -0.005 0.000 0.957 128 L HN 0.274 nan 8.230 nan 0.000 0.459 129 A N -0.455 122.364 122.820 -0.001 0.000 2.572 129 A HA 0.259 4.579 4.320 0.000 0.000 0.303 129 A C -0.092 177.492 177.584 -0.000 0.000 1.059 129 A CA -0.493 51.543 52.037 -0.001 0.000 0.788 129 A CB 0.923 19.922 19.000 -0.001 0.000 1.282 129 A HN 0.141 nan 8.150 nan 0.000 0.397 130 E N 1.000 121.201 120.200 0.000 0.000 2.447 130 E HA 0.064 4.414 4.350 0.000 0.000 0.204 130 E C -0.230 176.371 176.600 0.001 0.000 0.977 130 E CA 0.020 56.420 56.400 0.000 0.000 0.950 130 E CB 0.168 29.869 29.700 0.001 0.000 0.975 130 E HN 0.577 nan 8.360 nan 0.000 0.496 131 N N 1.388 120.088 118.700 0.001 0.000 3.131 131 N HA 0.190 4.930 4.740 0.000 0.000 0.312 131 N C -0.997 174.513 175.510 0.000 0.000 1.433 131 N CA 0.127 53.178 53.050 0.001 0.000 1.141 131 N CB 0.420 38.908 38.487 0.001 0.000 1.431 131 N HN 0.172 nan 8.380 nan 0.000 0.523 132 L N -0.022 121.201 121.223 -0.000 0.000 2.307 132 L HA 0.396 4.737 4.340 0.000 0.000 0.282 132 L C 0.718 177.588 176.870 -0.000 0.000 1.051 132 L CA -0.230 54.610 54.840 -0.001 0.000 0.804 132 L CB 1.673 43.732 42.059 -0.000 0.000 1.197 132 L HN 0.015 nan 8.230 nan 0.000 0.431 133 T N 2.209 116.762 114.554 -0.001 0.000 2.876 133 T HA 0.477 4.827 4.350 0.000 0.000 0.289 133 T C -0.197 174.502 174.700 -0.002 0.000 1.014 133 T CA -0.485 61.614 62.100 -0.001 0.000 0.986 133 T CB 1.434 70.301 68.868 -0.001 0.000 1.021 133 T HN 0.175 nan 8.240 nan 0.000 0.458 134 V N 5.572 125.485 119.914 -0.001 0.000 3.032 134 V HA 0.177 4.297 4.120 0.000 0.000 0.307 134 V C 1.275 177.366 176.094 -0.004 0.000 1.097 134 V CA 0.513 62.812 62.300 -0.002 0.000 1.191 134 V CB 0.475 32.297 31.823 -0.001 0.000 0.964 134 V HN 1.150 nan 8.190 nan 0.000 0.494 135 K N -0.628 119.768 120.400 -0.007 0.000 3.548 135 K HA -0.153 4.168 4.320 0.000 0.000 0.296 135 K C -0.176 176.418 176.600 -0.011 0.000 1.324 135 K CA 1.186 57.467 56.287 -0.009 0.000 0.976 135 K CB -0.846 31.650 32.500 -0.007 0.000 1.294 135 K HN 0.828 nan 8.250 nan 0.000 0.464 136 D N 1.461 121.855 120.400 -0.010 0.000 2.312 136 D HA 0.192 4.833 4.640 0.000 0.000 0.248 136 D C 0.016 176.306 176.300 -0.016 0.000 1.086 136 D CA -0.085 53.908 54.000 -0.011 0.000 0.948 136 D CB 0.652 41.447 40.800 -0.008 0.000 1.162 136 D HN -0.020 nan 8.370 nan 0.000 0.446 137 D N 0.487 120.877 120.400 -0.017 0.000 2.229 137 D HA 0.553 5.193 4.640 0.000 0.000 0.249 137 D C -0.177 176.109 176.300 -0.022 0.000 1.027 137 D CA -0.260 53.726 54.000 -0.024 0.000 0.923 137 D CB 1.934 42.720 40.800 -0.023 0.000 1.174 137 D HN 0.223 nan 8.370 nan 0.000 0.443 138 I N -0.573 119.979 120.570 -0.031 0.000 2.841 138 I HA 0.405 4.575 4.170 0.000 0.000 0.298 138 I C -0.831 175.265 176.117 -0.035 0.000 1.304 138 I CA -0.612 60.672 61.300 -0.026 0.000 1.019 138 I CB 2.122 40.110 38.000 -0.019 0.000 1.282 138 I HN 0.376 nan 8.210 nan 0.000 0.432 139 G N 6.770 115.552 108.800 -0.030 0.000 2.322 139 G HA2 0.637 4.597 3.960 0.000 0.000 0.309 139 G HA3 0.637 4.597 3.960 0.000 0.000 0.309 139 G C -1.282 173.599 174.900 -0.032 0.000 1.121 139 G CA -0.222 44.855 45.100 -0.038 0.000 0.886 139 G HN 0.311 nan 8.290 nan 0.000 0.447 140 I N 2.267 122.822 120.570 -0.026 0.000 2.448 140 I HA 0.307 4.477 4.170 0.000 0.000 0.281 140 I C -0.257 175.852 176.117 -0.013 0.000 1.027 140 I CA -0.575 60.723 61.300 -0.003 0.000 1.111 140 I CB 1.690 39.728 38.000 0.064 0.000 1.236 140 I HN 0.512 nan 8.210 nan 0.000 0.452 141 D N 5.238 125.605 120.400 -0.055 0.000 2.945 141 D HA -0.196 4.444 4.640 0.000 0.000 0.225 141 D C 1.241 177.493 176.300 -0.080 0.000 1.158 141 D CA 1.812 55.762 54.000 -0.083 0.000 0.805 141 D CB -1.068 39.688 40.800 -0.074 0.000 1.098 141 D HN 1.093 nan 8.370 nan 0.000 0.426 142 G N -1.144 107.608 108.800 -0.080 0.000 2.194 142 G HA2 -0.297 3.664 3.960 0.000 0.000 0.236 142 G HA3 -0.297 3.664 3.960 0.000 0.000 0.236 142 G C 0.314 175.174 174.900 -0.066 0.000 0.987 142 G CA 0.052 45.097 45.100 -0.092 0.000 0.635 142 G HN 0.492 nan 8.290 nan 0.000 0.520 143 I N 2.282 122.822 120.570 -0.050 0.000 2.312 143 I HA 0.450 4.621 4.170 0.000 0.000 0.290 143 I C 0.652 176.721 176.117 -0.080 0.000 1.008 143 I CA -0.484 60.780 61.300 -0.060 0.000 1.226 143 I CB 1.772 39.738 38.000 -0.056 0.000 1.371 143 I HN 0.122 nan 8.210 nan 0.000 0.468 144 S N 7.889 123.545 115.700 -0.073 0.000 2.474 144 S HA 0.593 5.064 4.470 0.000 0.000 0.276 144 S C -0.559 173.980 174.600 -0.102 0.000 1.227 144 S CA -0.310 57.849 58.200 -0.069 0.000 1.050 144 S CB 0.051 63.225 63.200 -0.043 0.000 0.939 144 S HN 0.448 nan 8.310 nan 0.000 0.490 145 L N 5.800 126.954 121.223 -0.115 0.000 2.393 145 L HA 0.581 4.921 4.340 0.000 0.000 0.260 145 L C -2.550 174.265 176.870 -0.092 0.000 1.002 145 L CA -2.607 52.146 54.840 -0.144 0.000 0.818 145 L CB 2.694 44.596 42.059 -0.262 0.000 1.369 145 L HN 0.445 nan 8.230 nan 0.000 0.412 146 P HA 0.304 nan 4.420 nan 0.000 0.284 146 P C -0.694 176.582 177.300 -0.040 0.000 1.253 146 P CA -0.294 62.777 63.100 -0.048 0.000 0.800 146 P CB 0.755 32.431 31.700 -0.040 0.000 0.961 147 I N 2.520 123.075 120.570 -0.024 0.000 2.389 147 I HA -0.014 4.156 4.170 0.000 0.000 0.295 147 I C 1.491 177.604 176.117 -0.007 0.000 1.117 147 I CA 0.386 61.679 61.300 -0.012 0.000 1.317 147 I CB -0.088 37.909 38.000 -0.006 0.000 1.431 147 I HN 0.383 nan 8.210 nan 0.000 0.521 148 T N 3.782 118.334 114.554 -0.002 0.000 2.867 148 T HA -0.119 4.232 4.350 0.000 0.000 0.268 148 T C 0.333 175.037 174.700 0.006 0.000 1.057 148 T CA 1.294 63.395 62.100 0.002 0.000 1.136 148 T CB -0.167 68.706 68.868 0.009 0.000 0.874 148 T HN 0.693 nan 8.240 nan 0.000 0.466 149 D N -1.256 119.150 120.400 0.009 0.000 2.648 149 D HA 0.521 5.161 4.640 0.000 0.000 0.244 149 D C -1.421 174.885 176.300 0.010 0.000 1.244 149 D CA -0.621 53.385 54.000 0.009 0.000 0.772 149 D CB 1.326 42.133 40.800 0.012 0.000 1.379 149 D HN 0.016 nan 8.370 nan 0.000 0.428 150 M N 1.424 121.029 119.600 0.008 0.000 2.413 150 M HA 0.548 5.029 4.480 0.000 0.000 0.287 150 M C -1.969 174.334 176.300 0.006 0.000 1.186 150 M CA -0.282 55.023 55.300 0.007 0.000 0.927 150 M CB 2.014 34.617 32.600 0.005 0.000 1.715 150 M HN 0.396 nan 8.290 nan 0.000 0.478 151 S N 3.190 118.894 115.700 0.006 0.000 2.775 151 S HA 0.482 4.952 4.470 0.000 0.000 0.277 151 S C -0.776 173.827 174.600 0.004 0.000 1.156 151 S CA -0.818 57.385 58.200 0.005 0.000 1.081 151 S CB 1.178 64.381 63.200 0.005 0.000 1.054 151 S HN 0.937 nan 8.310 nan 0.000 0.482 152 D N 2.592 122.993 120.400 0.003 0.000 3.452 152 D HA -0.221 4.419 4.640 0.000 0.000 0.164 152 D C 1.303 177.605 176.300 0.003 0.000 1.074 152 D CA 2.072 56.074 54.000 0.002 0.000 1.069 152 D CB -1.311 39.490 40.800 0.002 0.000 0.527 152 D HN 0.701 nan 8.370 nan 0.000 0.558 153 S N 0.252 115.953 115.700 0.002 0.000 2.605 153 S HA 0.221 4.691 4.470 0.000 0.000 0.217 153 S C 0.962 175.564 174.600 0.004 0.000 0.958 153 S CA -0.124 58.077 58.200 0.002 0.000 0.919 153 S CB -0.698 62.502 63.200 0.001 0.000 0.780 153 S HN 0.524 nan 8.310 nan 0.000 0.507 154 I N 0.623 121.196 120.570 0.005 0.000 2.321 154 I HA 0.647 4.817 4.170 0.000 0.000 0.291 154 I C -0.353 175.771 176.117 0.011 0.000 0.998 154 I CA -1.349 59.956 61.300 0.008 0.000 1.227 154 I CB 0.978 38.983 38.000 0.008 0.000 1.368 154 I HN 0.142 nan 8.210 nan 0.000 0.466 155 I N 2.724 123.303 120.570 0.015 0.000 2.648 155 I HA 0.671 4.841 4.170 0.000 0.000 0.304 155 I C -0.455 175.681 176.117 0.031 0.000 1.009 155 I CA -0.484 60.827 61.300 0.019 0.000 1.114 155 I CB 2.178 40.188 38.000 0.016 0.000 1.293 155 I HN 0.469 nan 8.210 nan 0.000 0.449 156 T N 6.096 120.669 114.554 0.032 0.000 2.786 156 T HA 0.679 5.030 4.350 0.000 0.000 0.283 156 T C -0.392 174.340 174.700 0.053 0.000 0.992 156 T CA -0.427 61.701 62.100 0.048 0.000 0.954 156 T CB 1.215 70.106 68.868 0.039 0.000 0.934 156 T HN 0.410 nan 8.240 nan 0.000 0.440 157 L N 3.391 124.672 121.223 0.096 0.000 2.381 157 L HA 0.583 4.923 4.340 0.000 0.000 0.268 157 L C -0.272 176.689 176.870 0.151 0.000 0.997 157 L CA -1.158 53.725 54.840 0.071 0.000 0.818 157 L CB 1.726 43.811 42.059 0.044 0.000 1.310 157 L HN 0.455 nan 8.230 nan 0.000 0.416 158 N N 1.402 120.137 118.700 0.057 0.000 2.408 158 N HA 0.374 5.114 4.740 0.000 0.000 0.280 158 N C -1.423 174.134 175.510 0.079 0.000 1.002 158 N CA -0.407 52.721 53.050 0.130 0.000 0.907 158 N CB 1.553 40.079 38.487 0.064 0.000 1.161 158 N HN 0.348 nan 8.380 nan 0.000 0.488 159 Y N 0.420 120.779 120.300 0.098 0.000 2.342 159 Y HA 0.154 4.704 4.550 0.001 0.000 0.338 159 Y C 0.901 176.889 175.900 0.146 0.000 0.965 159 Y CA -0.983 57.183 58.100 0.109 0.000 1.159 159 Y CB 0.886 39.416 38.460 0.116 0.000 1.157 159 Y HN 0.379 nan 8.280 nan 0.000 0.486 160 S N 2.604 118.415 115.700 0.185 0.000 2.525 160 S HA 0.062 4.532 4.470 0.000 0.000 0.285 160 S C 1.401 176.122 174.600 0.201 0.000 1.283 160 S CA -0.740 57.547 58.200 0.144 0.000 1.072 160 S CB 0.919 64.162 63.200 0.071 0.000 0.867 160 S HN 0.852 nan 8.310 nan 0.000 0.492 161 R N 2.847 123.456 120.500 0.182 0.000 2.154 161 R HA -0.222 4.118 4.340 0.000 0.000 0.248 161 R C 1.475 177.871 176.300 0.160 0.000 1.155 161 R CA 2.445 58.672 56.100 0.211 0.000 0.979 161 R CB -0.949 29.406 30.300 0.092 0.000 0.869 161 R HN 0.877 nan 8.270 nan 0.000 0.452 162 D N 0.604 121.065 120.400 0.103 0.000 2.309 162 D HA -0.196 4.444 4.640 0.000 0.000 0.212 162 D C 1.783 178.125 176.300 0.071 0.000 0.968 162 D CA 0.984 55.027 54.000 0.072 0.000 0.882 162 D CB -0.241 40.588 40.800 0.047 0.000 0.918 162 D HN 0.420 nan 8.370 nan 0.000 0.503 163 L N 0.159 121.438 121.223 0.094 0.000 2.191 163 L HA -0.099 4.241 4.340 0.000 0.000 0.212 163 L C 2.623 179.523 176.870 0.050 0.000 1.103 163 L CA 0.400 55.285 54.840 0.076 0.000 0.769 163 L CB -0.388 41.743 42.059 0.121 0.000 0.908 163 L HN 0.015 nan 8.230 nan 0.000 0.438 164 L N -0.287 120.975 121.223 0.064 0.000 2.349 164 L HA -0.192 4.149 4.340 0.000 0.000 0.220 164 L C 2.572 179.455 176.870 0.021 0.000 1.130 164 L CA 0.816 55.675 54.840 0.031 0.000 0.791 164 L CB -0.472 41.633 42.059 0.076 0.000 0.918 164 L HN 0.270 nan 8.230 nan 0.000 0.444 165 A N -1.136 121.700 122.820 0.028 0.000 2.081 165 A HA -0.024 4.296 4.320 0.000 0.000 0.214 165 A C 2.074 179.663 177.584 0.009 0.000 1.158 165 A CA 1.126 53.175 52.037 0.019 0.000 0.724 165 A CB -0.016 18.998 19.000 0.023 0.000 0.826 165 A HN 0.443 nan 8.150 nan 0.000 0.463 166 S N -1.745 113.958 115.700 0.005 0.000 2.787 166 S HA 0.206 4.676 4.470 0.000 0.000 0.255 166 S C 0.571 175.160 174.600 -0.018 0.000 1.051 166 S CA 0.470 58.666 58.200 -0.007 0.000 1.124 166 S CB -0.431 62.766 63.200 -0.005 0.000 1.104 166 S HN 0.663 nan 8.310 nan 0.000 0.623 167 T N 0.400 114.944 114.554 -0.016 0.000 2.858 167 T HA 0.481 4.832 4.350 0.000 0.000 0.285 167 T C 0.431 175.104 174.700 -0.045 0.000 1.052 167 T CA -0.326 61.758 62.100 -0.027 0.000 1.009 167 T CB 1.243 70.108 68.868 -0.004 0.000 1.241 167 T HN 0.036 nan 8.240 nan 0.000 0.542 168 N N 0.583 119.249 118.700 -0.057 0.000 2.412 168 N HA -0.019 4.721 4.740 0.000 0.000 0.184 168 N C 1.842 177.281 175.510 -0.118 0.000 1.101 168 N CA 0.703 53.708 53.050 -0.076 0.000 0.881 168 N CB -0.966 37.477 38.487 -0.075 0.000 0.969 168 N HN 0.894 nan 8.380 nan 0.000 0.459 169 I N -2.140 118.347 120.570 -0.138 0.000 2.479 169 I HA -0.175 3.995 4.170 0.000 0.000 0.258 169 I C 1.891 177.796 176.117 -0.355 0.000 1.165 169 I CA 1.364 62.504 61.300 -0.265 0.000 1.422 169 I CB -0.576 37.242 38.000 -0.304 0.000 1.087 169 I HN 0.082 nan 8.210 nan 0.000 0.441 170 A N 1.532 124.198 122.820 -0.256 0.000 2.178 170 A HA -0.131 4.190 4.320 0.000 0.000 0.218 170 A C 2.398 179.867 177.584 -0.192 0.000 1.157 170 A CA 1.668 53.564 52.037 -0.235 0.000 0.689 170 A CB -0.769 18.157 19.000 -0.124 0.000 0.787 170 A HN 0.741 nan 8.150 nan 0.000 0.465 171 S N -0.881 114.713 115.700 -0.178 0.000 2.548 171 S HA 0.310 4.781 4.470 0.000 0.000 0.215 171 S C 0.454 174.960 174.600 -0.158 0.000 0.976 171 S CA -0.425 57.692 58.200 -0.137 0.000 0.908 171 S CB -0.434 62.703 63.200 -0.106 0.000 0.781 171 S HN 0.363 nan 8.310 nan 0.000 0.519 172 L N 2.532 123.618 121.223 -0.228 0.000 2.410 172 L HA 0.589 4.930 4.340 0.000 0.000 0.273 172 L C 0.469 177.234 176.870 -0.175 0.000 1.144 172 L CA -0.139 54.564 54.840 -0.228 0.000 0.863 172 L CB 0.484 42.333 42.059 -0.350 0.000 1.140 172 L HN 0.431 nan 8.230 nan 0.000 0.463 173 A N 4.098 126.847 122.820 -0.119 0.000 2.568 173 A HA 0.436 4.756 4.320 0.000 0.000 0.291 173 A C -0.933 176.616 177.584 -0.059 0.000 1.159 173 A CA -0.824 51.168 52.037 -0.075 0.000 0.679 173 A CB 1.164 20.129 19.000 -0.058 0.000 1.285 173 A HN 0.605 nan 8.150 nan 0.000 0.428 174 K N 0.707 121.084 120.400 -0.038 0.000 2.451 174 K HA 0.209 4.529 4.320 0.000 0.000 0.280 174 K C -0.579 176.002 176.600 -0.032 0.000 1.020 174 K CA 1.094 57.363 56.287 -0.030 0.000 1.008 174 K CB -0.045 32.444 32.500 -0.019 0.000 0.917 174 K HN 0.587 nan 8.250 nan 0.000 0.478 175 D N 0.448 120.829 120.400 -0.032 0.000 2.911 175 D HA -0.162 4.478 4.640 0.000 0.000 0.199 175 D C -0.246 176.030 176.300 -0.039 0.000 1.041 175 D CA 0.644 54.626 54.000 -0.031 0.000 1.013 175 D CB -1.351 39.435 40.800 -0.024 0.000 1.093 175 D HN 0.238 nan 8.370 nan 0.000 0.431 176 V N 1.267 121.150 119.914 -0.051 0.000 2.572 176 V HA 0.027 4.147 4.120 0.000 0.000 0.291 176 V C 1.001 177.057 176.094 -0.064 0.000 1.039 176 V CA 0.184 62.447 62.300 -0.062 0.000 1.055 176 V CB 1.399 33.173 31.823 -0.082 0.000 0.969 176 V HN 0.039 nan 8.190 nan 0.000 0.482 177 K N 3.753 124.114 120.400 -0.066 0.000 2.218 177 K HA 0.609 4.929 4.320 0.000 0.000 0.276 177 K C -0.629 175.917 176.600 -0.090 0.000 1.022 177 K CA -0.433 55.812 56.287 -0.069 0.000 0.946 177 K CB 1.407 33.868 32.500 -0.066 0.000 1.000 177 K HN 0.652 nan 8.250 nan 0.000 0.468 178 V N -0.044 119.819 119.914 -0.085 0.000 3.078 178 V HA 0.429 4.549 4.120 0.000 0.000 0.311 178 V C -0.890 175.144 176.094 -0.101 0.000 1.138 178 V CA -1.172 61.069 62.300 -0.098 0.000 1.007 178 V CB 1.795 33.579 31.823 -0.066 0.000 1.045 178 V HN 0.833 nan 8.190 nan 0.000 0.432 179 N N 1.002 119.627 118.700 -0.126 0.000 2.458 179 N HA 0.576 5.317 4.740 0.000 0.000 0.270 179 N C -0.901 174.566 175.510 -0.072 0.000 1.102 179 N CA -0.399 52.582 53.050 -0.115 0.000 0.967 179 N CB 1.697 40.090 38.487 -0.157 0.000 1.078 179 N HN 0.630 nan 8.380 nan 0.000 0.471 180 V N 1.972 121.855 119.914 -0.052 0.000 2.417 180 V HA 0.279 4.400 4.120 0.000 0.000 0.291 180 V C -0.066 176.010 176.094 -0.029 0.000 1.024 180 V CA -0.622 61.658 62.300 -0.034 0.000 0.861 180 V CB 1.472 33.281 31.823 -0.024 0.000 0.985 180 V HN 0.682 nan 8.190 nan 0.000 0.436 181 E N 3.990 124.174 120.200 -0.027 0.000 2.191 181 E HA 0.523 4.874 4.350 0.000 0.000 0.263 181 E C -1.418 175.174 176.600 -0.013 0.000 0.881 181 E CA -0.819 55.569 56.400 -0.020 0.000 0.757 181 E CB 1.526 31.211 29.700 -0.024 0.000 1.147 181 E HN 0.539 nan 8.360 nan 0.000 0.414 182 I N 5.109 125.675 120.570 -0.007 0.000 2.395 182 I HA 0.184 4.354 4.170 0.000 0.000 0.289 182 I C -0.183 175.933 176.117 -0.001 0.000 1.023 182 I CA -0.026 61.271 61.300 -0.004 0.000 1.350 182 I CB 0.803 38.801 38.000 -0.002 0.000 1.409 182 I HN 0.474 nan 8.210 nan 0.000 0.507 183 L N 6.383 127.604 121.223 -0.002 0.000 2.334 183 L HA 0.578 4.918 4.340 0.000 0.000 0.272 183 L C 0.141 177.012 176.870 0.002 0.000 1.020 183 L CA -1.082 53.758 54.840 0.001 0.000 0.812 183 L CB 0.938 42.995 42.059 -0.002 0.000 1.264 183 L HN 0.637 nan 8.230 nan 0.000 0.439 184 N N 0.000 118.703 118.700 0.005 0.000 1.763 184 N HA 0.000 4.740 4.740 0.000 0.000 0.220 184 N CA 0.000 53.053 53.050 0.004 0.000 0.885 184 N CB 0.000 38.488 38.487 0.002 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667