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 1jfm_1_E DATA FIRST_RESID 1 DATA SEQUENCE DAHSLRcNLT IKDPTPADPL WYEAKcFVGE ILILHLSNIN KTMTSGDPGE DATA SEQUENCE TANATEVKKc LTQPLKNLCQ KLRNKVSNTK VDTHKTNGYP HLQVTMIYPQ DATA SEQUENCE SQGRTPSATW EFNISDSYFF TFYTENMSWR SANDESGVIM NKWKDDGEFV DATA SEQUENCE KQLKFLIHEc SQKMDEFLKQ SKEK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 2 A N 0.509 123.331 122.820 0.003 0.000 2.312 2 A HA 0.734 5.054 4.320 0.000 0.000 0.328 2 A C -0.403 177.235 177.584 0.091 0.000 1.158 2 A CA -0.021 52.023 52.037 0.012 0.000 0.821 2 A CB 1.702 20.690 19.000 -0.020 0.000 1.170 2 A HN 0.255 nan 8.150 nan 0.000 0.490 3 H N -0.483 118.541 119.070 -0.076 0.000 2.905 3 H HA 0.359 4.916 4.556 0.000 0.000 0.260 3 H C -1.239 174.036 175.328 -0.088 0.000 1.403 3 H CA 0.359 56.362 56.048 -0.075 0.000 1.290 3 H CB 1.369 31.085 29.762 -0.076 0.000 1.840 3 H HN 1.093 nan 8.280 nan 0.000 0.466 4 S N 1.729 117.336 115.700 -0.155 0.000 2.667 4 S HA 0.595 5.065 4.470 0.000 0.000 0.292 4 S C -1.078 173.520 174.600 -0.004 0.000 1.126 4 S CA -1.011 57.132 58.200 -0.095 0.000 0.881 4 S CB 2.515 65.614 63.200 -0.167 0.000 1.132 4 S HN 0.501 nan 8.310 nan 0.000 0.492 5 L N 1.222 122.468 121.223 0.039 0.000 2.289 5 L HA 0.659 5.000 4.340 0.000 0.000 0.285 5 L C -0.557 176.339 176.870 0.045 0.000 1.049 5 L CA -0.583 54.314 54.840 0.095 0.000 0.804 5 L CB 0.818 42.980 42.059 0.172 0.000 1.195 5 L HN 0.751 nan 8.230 nan 0.000 0.428 6 R N 4.048 124.583 120.500 0.057 0.000 2.686 6 R HA 0.606 4.947 4.340 0.000 0.000 0.283 6 R C -1.570 174.737 176.300 0.011 0.000 0.978 6 R CA -0.701 55.406 56.100 0.012 0.000 0.897 6 R CB 2.059 32.385 30.300 0.044 0.000 1.192 6 R HN 0.583 nan 8.270 nan 0.000 0.457 7 c N 1.359 119.916 118.600 -0.071 0.000 2.563 7 c HA 0.449 5.019 4.570 0.000 0.000 0.314 7 c C -0.605 173.469 174.090 -0.026 0.000 1.199 7 c CA -0.977 55.300 56.329 -0.085 0.000 1.564 7 c CB 1.452 43.898 42.510 -0.107 0.000 2.173 7 c HN 0.810 nan 8.230 nan 0.000 0.485 8 N N 2.043 120.762 118.700 0.032 0.000 2.623 8 N HA 0.561 5.301 4.740 0.000 0.000 0.256 8 N C -1.355 174.211 175.510 0.092 0.000 1.045 8 N CA -0.401 52.701 53.050 0.087 0.000 0.863 8 N CB 0.701 39.291 38.487 0.171 0.000 1.182 8 N HN 0.360 nan 8.380 nan 0.000 0.523 9 L N 1.476 122.763 121.223 0.107 0.000 2.305 9 L HA 0.457 4.797 4.340 0.000 0.000 0.281 9 L C 0.498 177.464 176.870 0.159 0.000 1.085 9 L CA 0.032 54.957 54.840 0.141 0.000 0.813 9 L CB 0.812 42.982 42.059 0.186 0.000 1.157 9 L HN 0.416 nan 8.230 nan 0.000 0.436 10 T N 4.734 119.378 114.554 0.151 0.000 2.807 10 T HA 0.710 5.061 4.350 0.000 0.000 0.279 10 T C -0.035 174.757 174.700 0.152 0.000 0.993 10 T CA -0.178 62.014 62.100 0.152 0.000 0.970 10 T CB 1.053 69.995 68.868 0.123 0.000 0.950 10 T HN 0.312 nan 8.240 nan 0.000 0.441 11 I N 4.159 124.816 120.570 0.145 0.000 2.583 11 I HA 0.279 4.449 4.170 0.000 0.000 0.276 11 I C -0.229 175.914 176.117 0.044 0.000 1.089 11 I CA -0.870 60.544 61.300 0.190 0.000 1.103 11 I CB 1.050 39.230 38.000 0.299 0.000 1.209 11 I HN 0.509 nan 8.210 nan 0.000 0.484 12 K N 2.973 123.326 120.400 -0.079 0.000 2.166 12 K HA 0.763 5.083 4.320 0.000 0.000 0.245 12 K C -1.318 175.310 176.600 0.047 0.000 0.967 12 K CA -0.976 55.191 56.287 -0.201 0.000 0.863 12 K CB 1.564 33.828 32.500 -0.394 0.000 1.107 12 K HN 0.248 nan 8.250 nan 0.000 0.436 13 D N -0.376 120.058 120.400 0.057 0.000 2.350 13 D HA 0.348 4.988 4.640 0.000 0.000 0.245 13 D C -2.588 173.721 176.300 0.016 0.000 1.036 13 D CA -1.849 52.187 54.000 0.060 0.000 0.848 13 D CB 0.681 41.470 40.800 -0.018 0.000 1.307 13 D HN 0.252 nan 8.370 nan 0.000 0.469 14 P HA -0.101 nan 4.420 nan 0.000 0.265 14 P C -0.948 176.355 177.300 0.005 0.000 1.111 14 P CA 0.798 63.916 63.100 0.029 0.000 0.748 14 P CB 0.016 31.706 31.700 -0.016 0.000 0.697 15 T N 0.962 115.531 114.554 0.025 0.000 3.548 15 T HA 0.347 4.697 4.350 0.000 0.000 0.329 15 T C -2.516 172.197 174.700 0.022 0.000 0.960 15 T CA -1.540 60.571 62.100 0.018 0.000 1.041 15 T CB 1.870 70.754 68.868 0.026 0.000 1.065 15 T HN -0.007 nan 8.240 nan 0.000 0.459 16 P HA -0.023 nan 4.420 nan 0.000 0.224 16 P C 1.373 178.683 177.300 0.018 0.000 1.142 16 P CA 0.790 63.901 63.100 0.018 0.000 0.778 16 P CB 0.003 31.710 31.700 0.013 0.000 0.764 17 A N -0.997 121.834 122.820 0.018 0.000 2.081 17 A HA 0.003 4.323 4.320 0.000 0.000 0.214 17 A C 0.464 178.061 177.584 0.021 0.000 1.158 17 A CA 1.018 53.066 52.037 0.019 0.000 0.724 17 A CB -0.242 18.770 19.000 0.020 0.000 0.826 17 A HN 0.095 nan 8.150 nan 0.000 0.463 18 D N -0.586 119.829 120.400 0.025 0.000 3.100 18 D HA 0.170 4.810 4.640 0.000 0.000 0.350 18 D C -2.864 173.453 176.300 0.028 0.000 1.310 18 D CA -0.858 53.157 54.000 0.025 0.000 0.741 18 D CB 0.506 41.325 40.800 0.033 0.000 1.248 18 D HN 0.161 nan 8.370 nan 0.000 0.527 19 P HA 0.013 nan 4.420 nan 0.000 0.252 19 P C -0.405 176.905 177.300 0.018 0.000 1.183 19 P CA 0.273 63.400 63.100 0.045 0.000 0.973 19 P CB 0.405 32.128 31.700 0.039 0.000 0.990 20 L N 6.259 127.502 121.223 0.033 0.000 2.929 20 L HA 0.176 4.516 4.340 0.000 0.000 0.246 20 L C 0.293 177.175 176.870 0.021 0.000 0.960 20 L CA -0.566 54.228 54.840 -0.076 0.000 1.056 20 L CB 0.454 42.453 42.059 -0.101 0.000 1.437 20 L HN 0.308 nan 8.230 nan 0.000 0.514 21 W N 4.014 125.329 121.300 0.026 0.000 3.077 21 W HA 0.197 4.857 4.660 0.000 0.000 0.266 21 W C -0.521 176.093 176.519 0.159 0.000 1.300 21 W CA -0.096 57.292 57.345 0.071 0.000 1.586 21 W CB -0.540 28.973 29.460 0.088 0.000 1.103 21 W HN 0.540 nan 8.180 nan 0.000 0.652 22 Y N 0.057 120.105 120.300 -0.421 0.000 2.519 22 Y HA 0.676 5.227 4.550 0.000 0.000 0.336 22 Y C -1.659 174.032 175.900 -0.349 0.000 1.089 22 Y CA -1.784 56.097 58.100 -0.365 0.000 1.025 22 Y CB 1.089 39.184 38.460 -0.609 0.000 1.318 22 Y HN 0.002 nan 8.280 nan 0.000 0.452 23 E N 3.230 123.314 120.200 -0.193 0.000 2.278 23 E HA 0.785 5.135 4.350 0.000 0.000 0.272 23 E C -1.905 174.642 176.600 -0.089 0.000 0.890 23 E CA -1.014 55.211 56.400 -0.292 0.000 0.770 23 E CB 1.852 31.437 29.700 -0.192 0.000 1.212 23 E HN 1.058 nan 8.360 nan 0.000 0.415 24 A N 4.448 127.182 122.820 -0.143 0.000 2.343 24 A HA 0.706 5.027 4.320 0.000 0.000 0.316 24 A C -1.120 176.385 177.584 -0.131 0.000 1.104 24 A CA -0.720 51.287 52.037 -0.050 0.000 0.768 24 A CB 1.193 20.209 19.000 0.026 0.000 1.213 24 A HN 0.526 nan 8.150 nan 0.000 0.456 25 K N 1.124 121.453 120.400 -0.119 0.000 2.482 25 K HA 0.552 4.872 4.320 0.000 0.000 0.251 25 K C -1.631 174.565 176.600 -0.673 0.000 0.936 25 K CA -0.412 55.698 56.287 -0.295 0.000 0.791 25 K CB 2.127 34.602 32.500 -0.041 0.000 1.213 25 K HN 0.697 nan 8.250 nan 0.000 0.428 26 c N 2.677 120.788 118.600 -0.815 0.000 2.456 26 c HA 0.733 5.303 4.570 0.000 0.000 0.325 26 c C -0.771 172.775 174.090 -0.907 0.000 1.217 26 c CA -0.826 55.085 56.329 -0.696 0.000 1.687 26 c CB -0.284 42.072 42.510 -0.256 0.000 2.270 26 c HN 0.770 nan 8.230 nan 0.000 0.499 27 F N 0.558 120.552 119.950 0.074 0.000 2.664 27 F HA 0.757 5.284 4.527 0.000 0.000 0.317 27 F C -0.487 175.369 175.800 0.093 0.000 1.108 27 F CA -1.150 56.905 58.000 0.091 0.000 0.957 27 F CB 1.301 40.343 39.000 0.069 0.000 1.365 27 F HN 0.148 nan 8.300 nan 0.000 0.475 28 V N 1.208 121.316 119.914 0.324 0.000 2.501 28 V HA 0.561 4.682 4.120 0.000 0.000 0.277 28 V C 0.350 176.569 176.094 0.209 0.000 1.004 28 V CA -0.055 62.378 62.300 0.222 0.000 0.862 28 V CB 0.507 32.349 31.823 0.033 0.000 1.035 28 V HN 1.249 nan 8.190 nan 0.000 0.448 29 G N 4.411 113.421 108.800 0.350 0.000 5.229 29 G HA2 -0.275 3.686 3.960 0.000 0.000 0.250 29 G HA3 -0.275 3.686 3.960 0.000 0.000 0.250 29 G C 0.456 175.408 174.900 0.087 0.000 1.380 29 G CA 0.959 46.207 45.100 0.247 0.000 0.933 29 G HN 0.687 nan 8.290 nan 0.000 0.731 30 E N -0.670 119.569 120.200 0.066 0.000 2.534 30 E HA 0.218 4.568 4.350 0.000 0.000 0.179 30 E C 0.071 176.733 176.600 0.102 0.000 0.916 30 E CA -0.197 56.221 56.400 0.029 0.000 1.354 30 E CB 0.757 30.456 29.700 -0.002 0.000 1.321 30 E HN 0.521 nan 8.360 nan 0.000 0.663 31 I N 3.022 123.682 120.570 0.150 0.000 2.363 31 I HA 0.136 4.307 4.170 0.000 0.000 0.292 31 I C 0.040 176.334 176.117 0.294 0.000 1.075 31 I CA -0.192 61.222 61.300 0.189 0.000 1.333 31 I CB 0.635 38.746 38.000 0.185 0.000 1.415 31 I HN 0.025 nan 8.210 nan 0.000 0.502 32 L N 7.623 129.007 121.223 0.269 0.000 2.325 32 L HA 0.287 4.628 4.340 0.000 0.000 0.284 32 L C 0.948 177.888 176.870 0.117 0.000 1.089 32 L CA -0.031 54.971 54.840 0.269 0.000 0.836 32 L CB 0.714 42.918 42.059 0.242 0.000 1.184 32 L HN 0.698 nan 8.230 nan 0.000 0.444 33 I N 5.046 125.649 120.570 0.055 0.000 2.480 33 I HA 0.026 4.196 4.170 0.000 0.000 0.251 33 I C 0.398 176.487 176.117 -0.047 0.000 1.124 33 I CA 0.702 62.012 61.300 0.017 0.000 1.444 33 I CB 0.174 38.212 38.000 0.063 0.000 1.098 33 I HN 0.477 nan 8.210 nan 0.000 0.428 34 L N -0.445 120.727 121.223 -0.085 0.000 2.505 34 L HA 0.478 4.818 4.340 0.000 0.000 0.259 34 L C -1.687 175.161 176.870 -0.038 0.000 0.952 34 L CA -0.704 54.100 54.840 -0.060 0.000 0.840 34 L CB 2.434 44.449 42.059 -0.074 0.000 1.358 34 L HN 0.042 nan 8.230 nan 0.000 0.409 35 H N 4.099 123.113 119.070 -0.094 0.000 3.018 35 H HA 0.710 5.266 4.556 0.000 0.000 0.334 35 H C -1.965 173.316 175.328 -0.078 0.000 0.983 35 H CA -0.302 55.696 56.048 -0.085 0.000 1.363 35 H CB 1.323 31.053 29.762 -0.054 0.000 1.668 35 H HN 0.575 nan 8.280 nan 0.000 0.513 36 L N 3.808 124.756 121.223 -0.459 0.000 2.327 36 L HA 0.821 5.162 4.340 0.000 0.000 0.258 36 L C -0.480 176.015 176.870 -0.624 0.000 1.024 36 L CA -0.840 53.786 54.840 -0.356 0.000 0.825 36 L CB 2.213 44.212 42.059 -0.101 0.000 1.386 36 L HN 0.870 nan 8.230 nan 0.000 0.417 37 S N -1.366 113.910 115.700 -0.708 0.000 2.654 37 S HA 0.225 4.696 4.470 0.000 0.000 0.267 37 S C -0.163 173.793 174.600 -1.073 0.000 1.151 37 S CA -0.771 56.729 58.200 -1.167 0.000 0.873 37 S CB 1.138 63.916 63.200 -0.704 0.000 1.181 37 S HN 0.497 nan 8.310 nan 0.000 0.489 38 N N 0.454 118.569 118.700 -0.975 0.000 2.188 38 N HA 0.192 4.932 4.740 0.000 0.000 0.184 38 N C 0.611 175.964 175.510 -0.262 0.000 1.018 38 N CA 1.289 54.024 53.050 -0.525 0.000 0.858 38 N CB -0.470 37.769 38.487 -0.413 0.000 0.989 38 N HN 0.641 nan 8.380 nan 0.000 0.426 39 I N 1.980 122.402 120.570 -0.247 0.000 3.184 39 I HA 0.020 4.190 4.170 0.000 0.000 0.311 39 I C 0.807 176.854 176.117 -0.117 0.000 1.243 39 I CA -0.298 60.925 61.300 -0.127 0.000 1.393 39 I CB -0.950 36.998 38.000 -0.086 0.000 1.471 39 I HN 0.214 nan 8.210 nan 0.000 0.540 40 N N 2.787 121.406 118.700 -0.136 0.000 1.409 40 N HA -0.358 4.382 4.740 0.000 0.000 0.116 40 N C 0.284 175.775 175.510 -0.032 0.000 0.429 40 N CA 1.095 54.085 53.050 -0.100 0.000 0.794 40 N CB -0.372 38.084 38.487 -0.052 0.000 0.695 40 N HN 0.239 nan 8.380 nan 0.000 1.374 41 K N -0.581 119.817 120.400 -0.003 0.000 1.335 41 K HA -0.154 4.166 4.320 0.000 0.000 0.798 41 K C -0.086 176.530 176.600 0.027 0.000 2.063 41 K CA 1.602 57.903 56.287 0.024 0.000 1.278 41 K CB -1.861 30.678 32.500 0.065 0.000 2.393 41 K HN 1.009 nan 8.250 nan 0.000 0.323 42 T N -3.946 110.627 114.554 0.033 0.000 2.677 42 T HA 0.575 4.925 4.350 0.000 0.000 0.268 42 T C -0.990 173.716 174.700 0.009 0.000 2.083 42 T CA -1.012 61.101 62.100 0.022 0.000 0.938 42 T CB 1.097 69.968 68.868 0.006 0.000 2.230 42 T HN 0.508 nan 8.240 nan 0.000 0.408 43 M N 1.211 120.810 119.600 -0.001 0.000 2.550 43 M HA 0.575 5.055 4.480 0.000 0.000 0.292 43 M C -1.120 175.172 176.300 -0.014 0.000 1.221 43 M CA -0.333 54.962 55.300 -0.009 0.000 0.873 43 M CB 2.603 35.196 32.600 -0.011 0.000 1.727 43 M HN 1.021 nan 8.290 nan 0.000 0.459 44 T N 1.175 115.720 114.554 -0.014 0.000 2.902 44 T HA 0.799 5.149 4.350 0.000 0.000 0.283 44 T C -0.161 174.529 174.700 -0.017 0.000 1.009 44 T CA -0.672 61.419 62.100 -0.014 0.000 1.051 44 T CB 1.500 70.362 68.868 -0.011 0.000 0.999 44 T HN 0.750 nan 8.240 nan 0.000 0.474 45 S N -0.314 115.375 115.700 -0.019 0.000 2.661 45 S HA 0.850 5.320 4.470 0.000 0.000 0.268 45 S C -0.356 174.233 174.600 -0.019 0.000 1.162 45 S CA -0.467 57.720 58.200 -0.021 0.000 0.817 45 S CB 1.422 64.601 63.200 -0.034 0.000 1.141 45 S HN 1.789 nan 8.310 nan 0.000 0.477 46 G N 0.712 109.501 108.800 -0.018 0.000 2.525 46 G HA2 0.320 4.281 3.960 0.000 0.000 0.234 46 G HA3 0.320 4.281 3.960 0.000 0.000 0.234 46 G C -1.371 173.524 174.900 -0.009 0.000 3.352 46 G CA -0.426 44.665 45.100 -0.015 0.000 0.863 46 G HN 0.673 nan 8.290 nan 0.000 0.529 47 D N -0.089 120.306 120.400 -0.008 0.000 2.801 47 D HA 0.568 5.209 4.640 0.000 0.000 0.277 47 D C -0.889 175.412 176.300 0.001 0.000 1.125 47 D CA -0.610 53.389 54.000 -0.001 0.000 1.102 47 D CB 1.980 42.783 40.800 0.004 0.000 1.400 47 D HN 0.108 nan 8.370 nan 0.000 0.601 48 P HA 0.043 nan 4.420 nan 0.000 0.210 48 P C 0.529 177.838 177.300 0.015 0.000 1.191 48 P CA 1.214 64.321 63.100 0.010 0.000 0.917 48 P CB 0.361 32.069 31.700 0.014 0.000 0.778 49 G N -1.093 107.724 108.800 0.028 0.000 4.867 49 G HA2 0.221 4.182 3.960 0.000 0.000 0.258 49 G HA3 0.221 4.182 3.960 0.000 0.000 0.258 49 G C 0.327 175.270 174.900 0.071 0.000 0.999 49 G CA -0.230 44.895 45.100 0.042 0.000 0.797 49 G HN 0.278 nan 8.290 nan 0.000 0.505 50 E N -0.359 119.869 120.200 0.047 0.000 2.513 50 E HA 0.057 4.407 4.350 0.000 0.000 0.225 50 E C 1.946 178.534 176.600 -0.020 0.000 1.019 50 E CA 0.596 57.038 56.400 0.070 0.000 1.041 50 E CB -0.139 29.601 29.700 0.066 0.000 2.093 50 E HN 0.135 nan 8.360 nan 0.000 0.551 51 T N -0.606 113.933 114.554 -0.024 0.000 3.160 51 T HA 0.243 4.593 4.350 0.000 0.000 0.257 51 T C 1.500 176.155 174.700 -0.074 0.000 1.147 51 T CA 0.555 62.619 62.100 -0.061 0.000 1.064 51 T CB 0.159 69.009 68.868 -0.030 0.000 0.949 51 T HN 0.209 nan 8.240 nan 0.000 0.526 52 A N 1.024 123.808 122.820 -0.060 0.000 2.220 52 A HA 0.308 4.628 4.320 0.000 0.000 0.211 52 A C 2.075 179.612 177.584 -0.078 0.000 1.176 52 A CA 0.244 52.249 52.037 -0.054 0.000 0.834 52 A CB -0.282 18.702 19.000 -0.027 0.000 0.868 52 A HN 0.548 nan 8.150 nan 0.000 0.488 53 N N -0.897 117.732 118.700 -0.118 0.000 2.516 53 N HA 0.114 4.854 4.740 0.000 0.000 0.197 53 N C 1.884 177.175 175.510 -0.365 0.000 1.064 53 N CA 0.692 53.645 53.050 -0.161 0.000 0.866 53 N CB 0.191 38.638 38.487 -0.067 0.000 1.255 53 N HN 0.305 nan 8.380 nan 0.000 0.447 54 A N 0.957 123.448 122.820 -0.549 0.000 1.948 54 A HA -0.213 4.107 4.320 0.000 0.000 0.220 54 A C 2.184 179.532 177.584 -0.394 0.000 1.177 54 A CA 2.429 54.003 52.037 -0.771 0.000 0.636 54 A CB -1.253 17.425 19.000 -0.537 0.000 0.815 54 A HN 0.545 nan 8.150 nan 0.000 0.449 55 T N -2.083 112.326 114.554 -0.243 0.000 2.746 55 T HA -0.167 4.183 4.350 0.000 0.000 0.267 55 T C 1.632 176.250 174.700 -0.136 0.000 1.039 55 T CA 1.296 63.306 62.100 -0.151 0.000 1.142 55 T CB -0.394 68.412 68.868 -0.103 0.000 0.866 55 T HN 0.485 nan 8.240 nan 0.000 0.444 56 E N 0.954 121.067 120.200 -0.144 0.000 2.065 56 E HA -0.120 4.230 4.350 0.000 0.000 0.201 56 E C 2.501 179.038 176.600 -0.106 0.000 1.016 56 E CA 1.361 57.698 56.400 -0.106 0.000 0.818 56 E CB -0.619 29.026 29.700 -0.092 0.000 0.749 56 E HN 0.468 nan 8.360 nan 0.000 0.453 57 V N 1.397 121.220 119.914 -0.152 0.000 2.379 57 V HA -0.211 3.910 4.120 0.000 0.000 0.245 57 V C 2.552 178.586 176.094 -0.100 0.000 1.044 57 V CA 1.809 64.040 62.300 -0.115 0.000 1.036 57 V CB -0.486 31.263 31.823 -0.125 0.000 0.664 57 V HN 0.228 nan 8.190 nan 0.000 0.453 58 K N 0.484 120.808 120.400 -0.127 0.000 2.032 58 K HA -0.260 4.060 4.320 0.000 0.000 0.209 58 K C 2.236 178.799 176.600 -0.062 0.000 1.048 58 K CA 1.841 58.074 56.287 -0.091 0.000 0.927 58 K CB -0.145 32.296 32.500 -0.098 0.000 0.712 58 K HN 0.386 nan 8.250 nan 0.000 0.441 59 K N 0.105 120.467 120.400 -0.064 0.000 2.057 59 K HA -0.175 4.145 4.320 0.000 0.000 0.207 59 K C 2.362 178.940 176.600 -0.037 0.000 1.049 59 K CA 1.498 57.758 56.287 -0.046 0.000 0.931 59 K CB -0.345 32.127 32.500 -0.047 0.000 0.714 59 K HN 0.286 nan 8.250 nan 0.000 0.440 60 c N 0.863 119.436 118.600 -0.045 0.000 2.446 60 c HA -0.026 4.544 4.570 0.000 0.000 0.277 60 c C 2.277 176.353 174.090 -0.023 0.000 1.275 60 c CA 0.635 56.941 56.329 -0.038 0.000 1.727 60 c CB -0.758 41.721 42.510 -0.051 0.000 2.010 60 c HN 0.380 nan 8.230 nan 0.000 0.486 61 L N 0.038 121.246 121.223 -0.025 0.000 2.375 61 L HA -0.002 4.338 4.340 0.000 0.000 0.215 61 L C 2.587 179.459 176.870 0.003 0.000 1.108 61 L CA 1.102 55.938 54.840 -0.007 0.000 0.830 61 L CB -0.810 41.239 42.059 -0.016 0.000 0.959 61 L HN 0.327 nan 8.230 nan 0.000 0.457 62 T N -0.635 113.915 114.554 -0.007 0.000 2.580 62 T HA -0.259 4.092 4.350 0.000 0.000 0.265 62 T C 1.895 176.603 174.700 0.013 0.000 1.063 62 T CA 1.383 63.483 62.100 0.001 0.000 1.170 62 T CB -0.164 68.701 68.868 -0.005 0.000 0.863 62 T HN 0.224 nan 8.240 nan 0.000 0.418 63 Q N 0.408 120.215 119.800 0.011 0.000 2.016 63 Q HA -0.013 4.327 4.340 0.000 0.000 0.200 63 Q C -0.161 175.851 176.000 0.020 0.000 0.978 63 Q CA 1.721 57.533 55.803 0.015 0.000 0.833 63 Q CB -1.679 27.067 28.738 0.014 0.000 0.895 63 Q HN 0.369 nan 8.270 nan 0.000 0.427 64 P HA -0.192 nan 4.420 nan 0.000 0.217 64 P C 1.500 178.825 177.300 0.042 0.000 1.158 64 P CA 1.323 64.450 63.100 0.046 0.000 0.887 64 P CB -0.202 31.535 31.700 0.062 0.000 0.792 65 L N -1.010 120.240 121.223 0.045 0.000 2.027 65 L HA -0.164 4.176 4.340 0.000 0.000 0.206 65 L C 2.410 179.273 176.870 -0.012 0.000 1.074 65 L CA 1.635 56.504 54.840 0.047 0.000 0.745 65 L CB -0.810 41.283 42.059 0.057 0.000 0.898 65 L HN -0.048 nan 8.230 nan 0.000 0.433 66 K N 0.047 120.431 120.400 -0.027 0.000 2.074 66 K HA -0.182 4.138 4.320 0.000 0.000 0.209 66 K C 1.899 178.434 176.600 -0.108 0.000 1.048 66 K CA 1.512 57.729 56.287 -0.116 0.000 0.926 66 K CB -0.259 32.224 32.500 -0.030 0.000 0.713 66 K HN 0.334 nan 8.250 nan 0.000 0.444 67 N N 1.161 119.842 118.700 -0.030 0.000 2.142 67 N HA -0.133 4.607 4.740 0.000 0.000 0.186 67 N C 1.841 177.347 175.510 -0.006 0.000 1.023 67 N CA 0.786 53.832 53.050 -0.007 0.000 0.852 67 N CB -0.240 38.255 38.487 0.013 0.000 0.998 67 N HN 0.148 nan 8.380 nan 0.000 0.424 68 L N 0.702 121.921 121.223 -0.007 0.000 1.994 68 L HA -0.175 4.165 4.340 0.000 0.000 0.208 68 L C 1.951 178.848 176.870 0.044 0.000 1.071 68 L CA 1.216 56.056 54.840 -0.001 0.000 0.745 68 L CB -0.287 41.775 42.059 0.003 0.000 0.892 68 L HN 0.194 nan 8.230 nan 0.000 0.431 69 C N -0.494 118.815 119.300 0.015 0.000 2.401 69 C HA -0.166 4.295 4.460 0.000 0.000 0.286 69 C C 2.725 177.830 174.990 0.192 0.000 1.332 69 C CA 0.293 59.351 59.018 0.066 0.000 1.795 69 C CB -0.974 26.608 27.740 -0.264 0.000 1.922 69 C HN 0.582 nan 8.230 nan 0.000 0.520 70 Q N 1.010 120.865 119.800 0.092 0.000 1.965 70 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 70 Q C 2.429 178.428 176.000 -0.003 0.000 0.981 70 Q CA 1.215 57.052 55.803 0.057 0.000 0.834 70 Q CB -0.595 28.159 28.738 0.026 0.000 0.900 70 Q HN 0.492 nan 8.270 nan 0.000 0.426 71 K N 1.020 121.430 120.400 0.018 0.000 2.113 71 K HA -0.106 4.215 4.320 0.000 0.000 0.208 71 K C 2.212 178.817 176.600 0.007 0.000 1.047 71 K CA 0.901 57.198 56.287 0.017 0.000 0.928 71 K CB -0.458 32.090 32.500 0.081 0.000 0.716 71 K HN 0.185 nan 8.250 nan 0.000 0.446 72 L N -0.176 121.099 121.223 0.086 0.000 1.988 72 L HA -0.114 4.226 4.340 0.000 0.000 0.207 72 L C 2.707 179.596 176.870 0.031 0.000 1.071 72 L CA 1.375 56.274 54.840 0.099 0.000 0.744 72 L CB -0.478 41.736 42.059 0.258 0.000 0.893 72 L HN 0.145 nan 8.230 nan 0.000 0.433 73 R N 0.394 120.935 120.500 0.068 0.000 2.185 73 R HA -0.203 4.137 4.340 0.000 0.000 0.247 73 R C 2.047 178.300 176.300 -0.078 0.000 1.159 73 R CA 1.650 57.750 56.100 -0.001 0.000 0.988 73 R CB -0.155 30.013 30.300 -0.221 0.000 0.871 73 R HN 0.454 nan 8.270 nan 0.000 0.458 74 N N 0.642 119.265 118.700 -0.128 0.000 2.051 74 N HA -0.156 4.584 4.740 0.000 0.000 0.192 74 N C 1.538 176.935 175.510 -0.190 0.000 1.049 74 N CA 1.310 54.270 53.050 -0.151 0.000 0.845 74 N CB -0.359 38.031 38.487 -0.163 0.000 1.031 74 N HN 0.073 nan 8.380 nan 0.000 0.425 75 K N 1.182 121.378 120.400 -0.341 0.000 2.059 75 K HA -0.128 4.192 4.320 0.000 0.000 0.212 75 K C 1.966 178.409 176.600 -0.261 0.000 1.050 75 K CA 1.020 56.936 56.287 -0.618 0.000 0.927 75 K CB -0.783 30.862 32.500 -1.425 0.000 0.714 75 K HN 0.236 nan 8.250 nan 0.000 0.447 76 V N -1.730 118.167 119.914 -0.029 0.000 2.913 76 V HA -0.126 3.994 4.120 0.000 0.000 0.260 76 V C 1.508 177.672 176.094 0.117 0.000 1.098 76 V CA 2.120 64.548 62.300 0.214 0.000 1.121 76 V CB -0.057 31.930 31.823 0.273 0.000 0.714 76 V HN 0.171 nan 8.190 nan 0.000 0.487 77 S N 2.188 117.915 115.700 0.045 0.000 2.427 77 S HA 0.007 4.477 4.470 0.000 0.000 0.224 77 S C 1.683 176.222 174.600 -0.101 0.000 1.047 77 S CA 0.866 59.082 58.200 0.027 0.000 0.953 77 S CB -0.440 62.838 63.200 0.130 0.000 0.824 77 S HN 0.915 nan 8.310 nan 0.000 0.502 78 N N 1.853 120.492 118.700 -0.102 0.000 2.421 78 N HA -0.006 4.734 4.740 0.000 0.000 0.201 78 N C -0.892 174.558 175.510 -0.099 0.000 1.198 78 N CA 0.311 53.288 53.050 -0.121 0.000 0.838 78 N CB 0.026 38.428 38.487 -0.143 0.000 1.011 78 N HN 0.090 nan 8.380 nan 0.000 0.463 79 T N 0.547 115.066 114.554 -0.058 0.000 3.050 79 T HA 0.253 4.603 4.350 0.000 0.000 0.310 79 T C -0.251 174.415 174.700 -0.057 0.000 0.978 79 T CA -0.926 61.167 62.100 -0.011 0.000 1.013 79 T CB 1.867 70.851 68.868 0.195 0.000 1.000 79 T HN 0.314 nan 8.240 nan 0.000 0.447 80 K N 1.407 121.739 120.400 -0.113 0.000 2.393 80 K HA 0.876 5.197 4.320 0.000 0.000 0.241 80 K C 0.139 176.643 176.600 -0.160 0.000 1.055 80 K CA -0.905 55.300 56.287 -0.135 0.000 0.951 80 K CB 1.131 33.541 32.500 -0.150 0.000 1.285 80 K HN 0.274 nan 8.250 nan 0.000 0.500 81 V N -3.490 116.339 119.914 -0.141 0.000 5.317 81 V HA 0.141 4.261 4.120 0.000 0.000 0.120 81 V C -0.741 175.329 176.094 -0.040 0.000 1.105 81 V CA 0.141 62.373 62.300 -0.113 0.000 1.161 81 V CB -0.296 31.459 31.823 -0.113 0.000 1.653 81 V HN 0.970 nan 8.190 nan 0.000 0.610 82 D N 2.433 122.812 120.400 -0.034 0.000 2.349 82 D HA 0.257 4.897 4.640 0.000 0.000 0.232 82 D C -0.324 175.858 176.300 -0.196 0.000 1.071 82 D CA -0.010 53.960 54.000 -0.049 0.000 0.832 82 D CB 1.729 42.548 40.800 0.031 0.000 1.086 82 D HN 0.374 nan 8.370 nan 0.000 0.504 83 T N 3.603 118.088 114.554 -0.115 0.000 2.946 83 T HA 0.177 4.527 4.350 0.000 0.000 0.312 83 T C 0.225 174.934 174.700 0.016 0.000 1.066 83 T CA 0.579 62.632 62.100 -0.079 0.000 1.138 83 T CB -0.030 68.837 68.868 -0.002 0.000 1.014 83 T HN 0.730 nan 8.240 nan 0.000 0.544 84 H N -0.464 118.626 119.070 0.033 0.000 3.160 84 H HA 0.415 4.971 4.556 0.000 0.000 0.262 84 H C 0.461 175.809 175.328 0.034 0.000 1.554 84 H CA -1.103 54.967 56.048 0.036 0.000 1.202 84 H CB 0.502 30.291 29.762 0.046 0.000 1.910 84 H HN 0.273 nan 8.280 nan 0.000 0.750 85 K N 0.345 120.755 120.400 0.016 0.000 2.004 85 K HA -0.005 4.315 4.320 0.000 0.000 0.217 85 K C 0.834 177.306 176.600 -0.214 0.000 1.026 85 K CA 1.472 57.691 56.287 -0.114 0.000 0.979 85 K CB -0.419 32.013 32.500 -0.114 0.000 0.818 85 K HN 0.531 nan 8.250 nan 0.000 0.447 86 T N 1.452 115.793 114.554 -0.354 0.000 2.875 86 T HA 0.204 4.555 4.350 0.000 0.000 0.284 86 T C -0.433 174.107 174.700 -0.268 0.000 0.995 86 T CA -0.795 61.167 62.100 -0.230 0.000 1.060 86 T CB 0.660 69.454 68.868 -0.122 0.000 0.967 86 T HN 0.043 nan 8.240 nan 0.000 0.476 87 N N 2.848 121.542 118.700 -0.011 0.000 2.408 87 N HA 0.515 5.255 4.740 0.000 0.000 0.257 87 N C -0.091 175.549 175.510 0.218 0.000 1.064 87 N CA -0.120 53.041 53.050 0.185 0.000 0.952 87 N CB 1.307 39.947 38.487 0.255 0.000 1.093 87 N HN 0.861 nan 8.380 nan 0.000 0.490 88 G N 2.419 111.398 108.800 0.298 0.000 2.975 88 G HA2 0.183 4.143 3.960 0.000 0.000 0.299 88 G HA3 0.183 4.143 3.960 0.000 0.000 0.299 88 G C -0.731 174.403 174.900 0.390 0.000 1.587 88 G CA -0.552 44.688 45.100 0.233 0.000 1.052 88 G HN 0.482 nan 8.290 nan 0.000 0.545 89 Y N 1.398 121.760 120.300 0.103 0.000 3.059 89 Y HA -0.105 4.445 4.550 0.000 0.000 0.343 89 Y C -1.206 174.769 175.900 0.124 0.000 1.273 89 Y CA -1.250 56.909 58.100 0.097 0.000 1.572 89 Y CB -0.009 38.487 38.460 0.061 0.000 1.228 89 Y HN 0.344 nan 8.280 nan 0.000 0.610 90 P HA -0.189 nan 4.420 nan 0.000 0.272 90 P C -0.791 176.677 177.300 0.280 0.000 1.194 90 P CA 0.749 63.998 63.100 0.247 0.000 0.777 90 P CB 0.354 32.168 31.700 0.190 0.000 0.814 91 H N 1.346 120.519 119.070 0.171 0.000 2.519 91 H HA 0.493 5.049 4.556 0.000 0.000 0.316 91 H C -0.755 174.673 175.328 0.167 0.000 1.065 91 H CA -0.973 55.173 56.048 0.165 0.000 1.264 91 H CB 0.315 30.159 29.762 0.136 0.000 1.413 91 H HN 0.183 nan 8.280 nan 0.000 0.465 92 L N 4.404 125.835 121.223 0.347 0.000 2.334 92 L HA 0.388 4.729 4.340 0.000 0.000 0.276 92 L C -1.237 175.837 176.870 0.340 0.000 1.014 92 L CA -0.677 54.373 54.840 0.349 0.000 0.815 92 L CB 1.758 44.042 42.059 0.375 0.000 1.268 92 L HN 0.744 nan 8.230 nan 0.000 0.428 93 Q N 3.690 123.653 119.800 0.272 0.000 2.414 93 Q HA 0.538 4.879 4.340 0.000 0.000 0.256 93 Q C -2.088 173.985 176.000 0.122 0.000 0.974 93 Q CA -0.367 55.564 55.803 0.212 0.000 0.723 93 Q CB 1.435 30.292 28.738 0.199 0.000 1.281 93 Q HN 0.530 nan 8.270 nan 0.000 0.470 94 V N 3.194 123.173 119.914 0.107 0.000 2.539 94 V HA 0.699 4.819 4.120 0.000 0.000 0.292 94 V C -0.194 175.885 176.094 -0.025 0.000 1.045 94 V CA -0.375 61.905 62.300 -0.033 0.000 0.945 94 V CB 1.983 33.820 31.823 0.024 0.000 0.993 94 V HN 0.824 nan 8.190 nan 0.000 0.464 95 T N 6.054 120.532 114.554 -0.127 0.000 2.890 95 T HA 0.412 4.762 4.350 0.000 0.000 0.295 95 T C -0.499 174.028 174.700 -0.287 0.000 0.993 95 T CA -0.303 61.719 62.100 -0.130 0.000 0.979 95 T CB 1.015 69.832 68.868 -0.085 0.000 0.967 95 T HN 0.600 nan 8.240 nan 0.000 0.441 96 M N 5.060 124.404 119.600 -0.426 0.000 2.363 96 M HA 0.605 5.086 4.480 0.000 0.000 0.343 96 M C -1.637 174.361 176.300 -0.504 0.000 1.165 96 M CA -0.728 54.060 55.300 -0.853 0.000 1.046 96 M CB 0.721 32.384 32.600 -1.561 0.000 1.648 96 M HN 0.582 nan 8.290 nan 0.000 0.452 97 I N 5.518 125.803 120.570 -0.474 0.000 2.448 97 I HA 0.216 4.387 4.170 0.000 0.000 0.281 97 I C -1.648 174.339 176.117 -0.216 0.000 1.027 97 I CA -0.728 60.410 61.300 -0.270 0.000 1.111 97 I CB 1.341 39.203 38.000 -0.230 0.000 1.236 97 I HN 0.602 nan 8.210 nan 0.000 0.452 98 Y N 9.283 129.445 120.300 -0.231 0.000 2.434 98 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 98 Y C -2.660 173.175 175.900 -0.109 0.000 0.965 98 Y CA -2.483 55.517 58.100 -0.167 0.000 1.205 98 Y CB 1.037 39.419 38.460 -0.129 0.000 1.121 98 Y HN 0.357 nan 8.280 nan 0.000 0.507 99 P HA 0.160 nan 4.420 nan 0.000 0.279 99 P C -0.308 176.521 177.300 -0.786 0.000 1.282 99 P CA -0.362 62.422 63.100 -0.527 0.000 0.788 99 P CB 0.862 32.348 31.700 -0.356 0.000 1.139 100 Q N -0.078 119.490 119.800 -0.387 0.000 2.785 100 Q HA 0.038 4.378 4.340 0.000 0.000 0.311 100 Q C 1.046 176.891 176.000 -0.258 0.000 1.199 100 Q CA 1.638 57.294 55.803 -0.245 0.000 1.204 100 Q CB -0.355 28.323 28.738 -0.101 0.000 2.328 100 Q HN 0.420 nan 8.270 nan 0.000 0.624 101 S N -2.864 112.792 115.700 -0.073 0.000 4.948 101 S HA -0.060 4.410 4.470 0.000 0.000 0.154 101 S C 0.106 174.705 174.600 -0.002 0.000 1.026 101 S CA 0.734 58.927 58.200 -0.012 0.000 1.308 101 S CB -0.609 62.651 63.200 0.100 0.000 1.915 101 S HN 0.748 nan 8.310 nan 0.000 0.680 102 Q N -0.077 119.734 119.800 0.018 0.000 1.933 102 Q HA -0.256 4.084 4.340 0.000 0.000 0.169 102 Q C 1.200 177.208 176.000 0.015 0.000 0.656 102 Q CA 2.215 58.027 55.803 0.015 0.000 1.581 102 Q CB -2.041 26.699 28.738 0.002 0.000 1.951 102 Q HN 0.671 nan 8.270 nan 0.000 0.691 103 G N -0.129 108.679 108.800 0.013 0.000 2.732 103 G HA2 0.431 4.391 3.960 0.000 0.000 0.206 103 G HA3 0.431 4.391 3.960 0.000 0.000 0.206 103 G C 0.613 175.529 174.900 0.026 0.000 1.253 103 G CA 0.296 45.405 45.100 0.015 0.000 0.796 103 G HN 0.221 nan 8.290 nan 0.000 0.616 104 R N -0.574 119.943 120.500 0.030 0.000 3.407 104 R HA 0.429 4.770 4.340 0.000 0.000 0.249 104 R C -0.457 175.880 176.300 0.062 0.000 1.359 104 R CA -0.129 55.997 56.100 0.043 0.000 1.012 104 R CB -0.542 29.779 30.300 0.034 0.000 1.511 104 R HN 0.149 nan 8.270 nan 0.000 0.474 105 T N 1.283 115.878 114.554 0.067 0.000 2.276 105 T HA -0.044 4.306 4.350 0.000 0.000 0.202 105 T C -2.357 172.408 174.700 0.108 0.000 1.117 105 T CA -0.717 61.436 62.100 0.088 0.000 1.808 105 T CB -0.823 68.090 68.868 0.074 0.000 1.045 105 T HN 0.170 nan 8.240 nan 0.000 0.441 106 P HA 0.136 nan 4.420 nan 0.000 0.257 106 P C 0.200 177.655 177.300 0.258 0.000 1.227 106 P CA 0.041 63.288 63.100 0.246 0.000 0.981 106 P CB -0.042 31.826 31.700 0.279 0.000 1.044 107 S N 2.554 118.339 115.700 0.142 0.000 2.722 107 S HA 0.911 5.381 4.470 0.000 0.000 0.292 107 S C -0.304 174.325 174.600 0.048 0.000 1.135 107 S CA -0.753 57.497 58.200 0.083 0.000 1.003 107 S CB 1.979 65.191 63.200 0.019 0.000 1.067 107 S HN 0.401 nan 8.310 nan 0.000 0.546 108 A N 0.776 123.587 122.820 -0.015 0.000 2.608 108 A HA 0.757 5.077 4.320 0.000 0.000 0.292 108 A C -0.368 177.053 177.584 -0.272 0.000 1.066 108 A CA -0.639 51.321 52.037 -0.128 0.000 0.676 108 A CB 0.910 19.877 19.000 -0.054 0.000 1.277 108 A HN 1.403 nan 8.150 nan 0.000 0.413 109 T N -1.916 112.400 114.554 -0.397 0.000 2.859 109 T HA 0.655 5.006 4.350 0.000 0.000 0.281 109 T C -1.141 173.241 174.700 -0.530 0.000 1.005 109 T CA -0.254 61.569 62.100 -0.463 0.000 1.025 109 T CB 0.794 69.359 68.868 -0.504 0.000 0.977 109 T HN 0.556 nan 8.240 nan 0.000 0.458 110 W N 1.548 122.690 121.300 -0.263 0.000 2.318 110 W HA 0.452 5.112 4.660 0.000 0.000 0.315 110 W C -0.059 176.330 176.519 -0.216 0.000 1.033 110 W CA -0.719 56.504 57.345 -0.202 0.000 1.275 110 W CB 1.075 30.561 29.460 0.044 0.000 1.250 110 W HN 0.679 nan 8.180 nan 0.000 0.421 111 E N 3.312 123.394 120.200 -0.196 0.000 2.109 111 E HA 0.349 4.699 4.350 0.000 0.000 0.278 111 E C -0.923 175.505 176.600 -0.286 0.000 0.954 111 E CA -0.783 55.551 56.400 -0.110 0.000 0.779 111 E CB 1.081 30.732 29.700 -0.081 0.000 1.093 111 E HN 0.124 nan 8.360 nan 0.000 0.401 112 F N 2.091 121.964 119.950 -0.128 0.000 2.397 112 F HA 0.378 4.906 4.527 0.000 0.000 0.331 112 F C 0.700 176.305 175.800 -0.324 0.000 1.090 112 F CA -0.902 56.901 58.000 -0.328 0.000 1.065 112 F CB 1.012 39.425 39.000 -0.979 0.000 1.184 112 F HN 0.303 nan 8.300 nan 0.000 0.499 113 N N 2.822 121.481 118.700 -0.069 0.000 2.478 113 N HA 0.402 5.143 4.740 0.000 0.000 0.291 113 N C -1.821 173.629 175.510 -0.099 0.000 1.090 113 N CA -0.241 52.703 53.050 -0.176 0.000 0.911 113 N CB 1.154 39.657 38.487 0.026 0.000 1.546 113 N HN 0.590 nan 8.380 nan 0.000 0.500 114 I N 1.700 122.163 120.570 -0.178 0.000 2.433 114 I HA 0.232 4.402 4.170 0.000 0.000 0.292 114 I C 0.729 176.875 176.117 0.048 0.000 1.001 114 I CA -0.748 60.572 61.300 0.034 0.000 1.119 114 I CB 1.744 39.783 38.000 0.065 0.000 1.289 114 I HN 0.511 nan 8.210 nan 0.000 0.438 115 S N 4.031 119.802 115.700 0.119 0.000 3.367 115 S HA -0.232 4.238 4.470 0.000 0.000 0.375 115 S C 0.747 175.352 174.600 0.008 0.000 0.962 115 S CA 0.912 59.174 58.200 0.103 0.000 1.229 115 S CB -1.247 62.056 63.200 0.171 0.000 0.905 115 S HN 0.931 nan 8.310 nan 0.000 0.482 116 D N -1.319 119.040 120.400 -0.068 0.000 2.903 116 D HA -0.230 4.411 4.640 0.000 0.000 0.228 116 D C 0.859 177.118 176.300 -0.067 0.000 1.178 116 D CA 1.460 55.432 54.000 -0.047 0.000 0.740 116 D CB -0.799 40.032 40.800 0.051 0.000 1.077 116 D HN 0.680 nan 8.370 nan 0.000 0.419 117 S N -1.557 113.992 115.700 -0.253 0.000 2.591 117 S HA 0.059 4.529 4.470 0.000 0.000 0.235 117 S C 0.335 174.592 174.600 -0.571 0.000 1.074 117 S CA 0.040 58.028 58.200 -0.355 0.000 0.925 117 S CB 0.394 63.279 63.200 -0.525 0.000 0.818 117 S HN 0.209 nan 8.310 nan 0.000 0.535 118 Y N 0.589 120.642 120.300 -0.411 0.000 2.387 118 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 118 Y C -0.592 174.930 175.900 -0.629 0.000 1.067 118 Y CA -1.478 56.463 58.100 -0.264 0.000 1.114 118 Y CB 0.517 38.928 38.460 -0.082 0.000 1.208 118 Y HN 0.018 nan 8.280 nan 0.000 0.458 119 F N 2.721 122.838 119.950 0.280 0.000 2.613 119 F HA 0.738 5.266 4.527 0.000 0.000 0.310 119 F C -0.954 175.060 175.800 0.355 0.000 1.085 119 F CA -1.347 56.748 58.000 0.159 0.000 0.945 119 F CB 2.049 41.110 39.000 0.103 0.000 1.298 119 F HN 0.367 nan 8.300 nan 0.000 0.455 120 F N -1.714 118.485 119.950 0.414 0.000 2.744 120 F HA 0.800 5.327 4.527 0.000 0.000 0.311 120 F C -1.284 174.815 175.800 0.499 0.000 1.144 120 F CA -1.074 57.152 58.000 0.376 0.000 0.938 120 F CB 1.366 40.524 39.000 0.263 0.000 1.292 120 F HN 0.331 nan 8.300 nan 0.000 0.444 121 T N 1.786 116.714 114.554 0.623 0.000 2.909 121 T HA 0.509 4.859 4.350 0.000 0.000 0.299 121 T C -1.957 172.941 174.700 0.331 0.000 1.073 121 T CA -0.558 61.800 62.100 0.430 0.000 0.999 121 T CB 1.914 70.874 68.868 0.153 0.000 1.098 121 T HN 0.734 nan 8.240 nan 0.000 0.477 122 F N 2.905 122.789 119.950 -0.111 0.000 2.449 122 F HA 0.595 5.122 4.527 0.000 0.000 0.342 122 F C -1.488 174.128 175.800 -0.307 0.000 1.127 122 F CA -1.083 56.553 58.000 -0.607 0.000 0.975 122 F CB 0.798 39.217 39.000 -0.968 0.000 1.146 122 F HN 0.535 nan 8.300 nan 0.000 0.444 123 Y N 3.554 123.748 120.300 -0.176 0.000 2.328 123 Y HA 0.184 4.734 4.550 0.000 0.000 0.337 123 Y C 1.476 177.104 175.900 -0.454 0.000 1.008 123 Y CA -0.531 57.420 58.100 -0.247 0.000 1.129 123 Y CB 1.986 40.408 38.460 -0.062 0.000 1.185 123 Y HN 0.658 nan 8.280 nan 0.000 0.476 124 T N -2.557 111.803 114.554 -0.325 0.000 3.035 124 T HA -0.089 4.261 4.350 0.000 0.000 0.259 124 T C 1.420 176.105 174.700 -0.024 0.000 1.078 124 T CA 0.826 62.766 62.100 -0.267 0.000 1.132 124 T CB -0.135 68.616 68.868 -0.195 0.000 0.900 124 T HN 0.737 nan 8.240 nan 0.000 0.480 125 E N 3.058 123.270 120.200 0.021 0.000 2.444 125 E HA -0.203 4.147 4.350 0.000 0.000 0.204 125 E C 0.383 177.019 176.600 0.060 0.000 1.049 125 E CA 1.288 57.716 56.400 0.047 0.000 0.872 125 E CB -0.338 29.391 29.700 0.049 0.000 0.791 125 E HN 0.978 nan 8.360 nan 0.000 0.548 126 N N -1.815 116.934 118.700 0.082 0.000 2.815 126 N HA -0.005 4.735 4.740 0.000 0.000 0.212 126 N C -0.658 174.950 175.510 0.164 0.000 1.306 126 N CA -0.270 52.840 53.050 0.101 0.000 1.744 126 N CB -0.736 37.792 38.487 0.069 0.000 1.438 126 N HN -0.063 nan 8.380 nan 0.000 0.632 127 M N 1.609 121.336 119.600 0.212 0.000 2.200 127 M HA -0.244 4.236 4.480 0.000 0.000 0.178 127 M C -0.326 176.262 176.300 0.481 0.000 0.775 127 M CA 0.933 56.487 55.300 0.423 0.000 0.472 127 M CB -1.452 31.390 32.600 0.404 0.000 1.042 127 M HN 0.649 nan 8.290 nan 0.000 0.896 128 S N -0.498 115.458 115.700 0.426 0.000 2.607 128 S HA 0.813 5.283 4.470 0.000 0.000 0.303 128 S C -1.194 173.632 174.600 0.376 0.000 1.086 128 S CA -0.872 57.557 58.200 0.383 0.000 0.995 128 S CB 1.733 65.061 63.200 0.213 0.000 1.084 128 S HN 0.451 nan 8.310 nan 0.000 0.507 129 W N 0.686 122.172 121.300 0.311 0.000 2.683 129 W HA 0.622 5.282 4.660 0.000 0.000 0.329 129 W C 0.280 176.955 176.519 0.261 0.000 1.037 129 W CA -0.648 56.890 57.345 0.322 0.000 1.232 129 W CB 1.726 31.266 29.460 0.133 0.000 1.390 129 W HN 0.547 nan 8.180 nan 0.000 0.465 130 R N 1.628 122.443 120.500 0.525 0.000 2.803 130 R HA 0.770 5.110 4.340 0.000 0.000 0.276 130 R C -0.079 176.474 176.300 0.421 0.000 0.978 130 R CA -0.700 55.633 56.100 0.389 0.000 0.939 130 R CB 2.360 32.863 30.300 0.339 0.000 1.179 130 R HN 0.571 nan 8.270 nan 0.000 0.472 131 S N -0.296 115.593 115.700 0.315 0.000 2.810 131 S HA 0.671 5.141 4.470 0.000 0.000 0.315 131 S C 0.168 174.921 174.600 0.255 0.000 1.138 131 S CA -0.405 57.993 58.200 0.331 0.000 0.889 131 S CB 1.847 65.192 63.200 0.242 0.000 1.236 131 S HN 0.614 nan 8.310 nan 0.000 0.548 132 A N 0.321 123.298 122.820 0.262 0.000 1.984 132 A HA 0.424 4.744 4.320 0.000 0.000 0.203 132 A C 0.563 178.230 177.584 0.137 0.000 1.292 132 A CA 0.085 52.231 52.037 0.181 0.000 0.782 132 A CB -0.416 18.700 19.000 0.192 0.000 0.924 132 A HN 0.752 nan 8.150 nan 0.000 0.475 133 N N -0.570 118.225 118.700 0.158 0.000 2.577 133 N HA 0.351 5.091 4.740 0.000 0.000 0.285 133 N C -1.106 174.466 175.510 0.103 0.000 1.309 133 N CA -0.374 52.741 53.050 0.108 0.000 0.798 133 N CB 0.833 39.379 38.487 0.097 0.000 1.463 133 N HN -0.032 nan 8.380 nan 0.000 0.518 134 D N 0.334 120.776 120.400 0.070 0.000 2.333 134 D HA 0.014 4.654 4.640 0.000 0.000 0.208 134 D C 0.900 177.233 176.300 0.054 0.000 0.984 134 D CA 0.726 54.755 54.000 0.048 0.000 0.873 134 D CB 0.333 41.150 40.800 0.030 0.000 0.935 134 D HN 0.502 nan 8.370 nan 0.000 0.521 135 E N -0.072 120.179 120.200 0.086 0.000 2.106 135 E HA -0.062 4.288 4.350 0.000 0.000 0.192 135 E C 1.870 178.605 176.600 0.225 0.000 0.984 135 E CA 0.861 57.341 56.400 0.133 0.000 0.806 135 E CB 0.044 29.816 29.700 0.120 0.000 0.750 135 E HN 0.030 nan 8.360 nan 0.000 0.458 136 S N -0.203 115.638 115.700 0.235 0.000 2.336 136 S HA -0.052 4.418 4.470 0.000 0.000 0.216 136 S C 2.150 176.769 174.600 0.032 0.000 1.032 136 S CA 0.889 59.258 58.200 0.282 0.000 0.973 136 S CB -0.771 62.639 63.200 0.350 0.000 0.888 136 S HN 0.468 nan 8.310 nan 0.000 0.455 137 G N 2.008 110.822 108.800 0.023 0.000 2.545 137 G HA2 -0.252 3.709 3.960 0.000 0.000 0.222 137 G HA3 -0.252 3.709 3.960 0.000 0.000 0.222 137 G C 1.451 176.237 174.900 -0.190 0.000 1.126 137 G CA 1.340 46.387 45.100 -0.089 0.000 0.754 137 G HN 0.382 nan 8.290 nan 0.000 0.583 138 V N 1.198 121.036 119.914 -0.127 0.000 2.250 138 V HA -0.296 3.824 4.120 0.000 0.000 0.250 138 V C 2.809 178.742 176.094 -0.267 0.000 1.060 138 V CA 2.145 64.353 62.300 -0.155 0.000 1.030 138 V CB -0.471 31.291 31.823 -0.102 0.000 0.643 138 V HN 0.472 nan 8.190 nan 0.000 0.445 139 I N -0.911 119.446 120.570 -0.355 0.000 2.142 139 I HA -0.347 3.823 4.170 0.000 0.000 0.240 139 I C 2.568 178.168 176.117 -0.861 0.000 1.078 139 I CA 2.284 63.244 61.300 -0.565 0.000 1.343 139 I CB -0.422 37.189 38.000 -0.648 0.000 1.046 139 I HN 0.354 nan 8.210 nan 0.000 0.405 140 M N 1.074 120.028 119.600 -1.077 0.000 2.108 140 M HA -0.288 4.192 4.480 0.000 0.000 0.257 140 M C 1.907 177.718 176.300 -0.816 0.000 1.071 140 M CA 2.067 56.580 55.300 -1.313 0.000 1.093 140 M CB -0.328 31.723 32.600 -0.915 0.000 1.345 140 M HN 0.267 nan 8.290 nan 0.000 0.403 141 N N 0.571 118.948 118.700 -0.538 0.000 2.244 141 N HA -0.115 4.625 4.740 0.000 0.000 0.183 141 N C 1.509 176.803 175.510 -0.360 0.000 1.016 141 N CA 1.192 53.990 53.050 -0.420 0.000 0.866 141 N CB -0.315 38.006 38.487 -0.277 0.000 0.980 141 N HN 0.519 nan 8.380 nan 0.000 0.430 142 K N -0.176 120.045 120.400 -0.299 0.000 2.026 142 K HA -0.122 4.198 4.320 0.000 0.000 0.208 142 K C 1.802 178.308 176.600 -0.156 0.000 1.048 142 K CA 1.033 57.216 56.287 -0.174 0.000 0.929 142 K CB -0.138 32.316 32.500 -0.076 0.000 0.713 142 K HN 0.221 nan 8.250 nan 0.000 0.439 143 W N 1.564 122.500 121.300 -0.605 0.000 2.436 143 W HA -0.010 4.651 4.660 0.000 0.000 0.284 143 W C 1.930 177.989 176.519 -0.767 0.000 1.225 143 W CA 0.375 57.268 57.345 -0.754 0.000 1.271 143 W CB -0.348 28.592 29.460 -0.867 0.000 1.114 143 W HN 0.038 nan 8.180 nan 0.000 0.559 144 K N 0.384 120.396 120.400 -0.647 0.000 2.486 144 K HA -0.125 4.195 4.320 0.000 0.000 0.194 144 K C 1.330 177.639 176.600 -0.486 0.000 1.033 144 K CA 0.979 56.734 56.287 -0.886 0.000 1.004 144 K CB -0.176 31.540 32.500 -1.307 0.000 0.798 144 K HN -0.059 nan 8.250 nan 0.000 0.495 145 D N 1.045 121.235 120.400 -0.350 0.000 2.305 145 D HA -0.108 4.532 4.640 0.000 0.000 0.206 145 D C -0.213 175.981 176.300 -0.178 0.000 0.974 145 D CA 0.400 54.260 54.000 -0.234 0.000 0.871 145 D CB 0.097 40.776 40.800 -0.201 0.000 0.947 145 D HN 0.139 nan 8.370 nan 0.000 0.516 146 D N -0.090 120.194 120.400 -0.194 0.000 2.359 146 D HA 0.098 4.738 4.640 0.000 0.000 0.250 146 D C 1.408 177.689 176.300 -0.031 0.000 1.264 146 D CA -0.040 53.883 54.000 -0.130 0.000 0.911 146 D CB 0.879 41.555 40.800 -0.206 0.000 1.056 146 D HN 0.097 nan 8.370 nan 0.000 0.499 147 G N 3.608 112.384 108.800 -0.040 0.000 2.440 147 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 147 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 147 G C 1.190 176.081 174.900 -0.016 0.000 1.154 147 G CA 0.446 45.532 45.100 -0.024 0.000 0.767 147 G HN 0.605 nan 8.290 nan 0.000 0.552 148 E N -0.520 119.679 120.200 -0.001 0.000 2.106 148 E HA -0.115 4.235 4.350 0.000 0.000 0.192 148 E C 2.046 178.630 176.600 -0.026 0.000 0.984 148 E CA 0.531 56.926 56.400 -0.009 0.000 0.806 148 E CB -0.197 29.512 29.700 0.016 0.000 0.750 148 E HN 0.457 nan 8.360 nan 0.000 0.458 149 F N 0.813 120.692 119.950 -0.118 0.000 2.095 149 F HA -0.229 4.299 4.527 0.000 0.000 0.298 149 F C 1.987 177.731 175.800 -0.094 0.000 1.104 149 F CA 1.440 59.370 58.000 -0.117 0.000 1.232 149 F CB -0.287 38.621 39.000 -0.153 0.000 0.987 149 F HN -0.149 nan 8.300 nan 0.000 0.475 150 V N 0.771 120.689 119.914 0.007 0.000 2.515 150 V HA -0.271 3.849 4.120 0.000 0.000 0.250 150 V C 2.339 178.317 176.094 -0.192 0.000 1.058 150 V CA 2.035 64.306 62.300 -0.048 0.000 1.064 150 V CB -0.849 31.003 31.823 0.049 0.000 0.675 150 V HN 0.296 nan 8.190 nan 0.000 0.461 151 K N -0.147 120.075 120.400 -0.297 0.000 2.009 151 K HA -0.223 4.097 4.320 0.000 0.000 0.210 151 K C 2.358 178.478 176.600 -0.800 0.000 1.049 151 K CA 1.767 57.638 56.287 -0.693 0.000 0.929 151 K CB -0.286 31.871 32.500 -0.572 0.000 0.714 151 K HN 0.514 nan 8.250 nan 0.000 0.440 152 Q N 0.753 120.304 119.800 -0.415 0.000 2.029 152 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 152 Q C 2.274 178.115 176.000 -0.265 0.000 0.999 152 Q CA 1.732 57.394 55.803 -0.236 0.000 0.857 152 Q CB -0.429 28.171 28.738 -0.230 0.000 0.926 152 Q HN 0.325 nan 8.270 nan 0.000 0.415 153 L N 0.558 121.516 121.223 -0.442 0.000 2.089 153 L HA -0.278 4.062 4.340 0.000 0.000 0.213 153 L C 2.353 179.165 176.870 -0.096 0.000 1.079 153 L CA 1.509 56.049 54.840 -0.501 0.000 0.758 153 L CB -0.406 41.299 42.059 -0.590 0.000 0.891 153 L HN 0.228 nan 8.230 nan 0.000 0.433 154 K N -0.412 119.926 120.400 -0.104 0.000 2.005 154 K HA -0.057 4.263 4.320 0.000 0.000 0.206 154 K C 2.066 178.788 176.600 0.203 0.000 1.044 154 K CA 1.121 57.421 56.287 0.022 0.000 0.942 154 K CB -0.401 32.035 32.500 -0.106 0.000 0.727 154 K HN 0.113 nan 8.250 nan 0.000 0.439 155 F N 1.760 121.767 119.950 0.095 0.000 2.087 155 F HA -0.291 4.237 4.527 0.000 0.000 0.299 155 F C 2.456 178.343 175.800 0.145 0.000 1.100 155 F CA 0.070 58.147 58.000 0.127 0.000 1.226 155 F CB -0.331 38.712 39.000 0.072 0.000 0.983 155 F HN 0.064 nan 8.300 nan 0.000 0.479 156 L N 1.199 122.598 121.223 0.294 0.000 1.997 156 L HA -0.253 4.087 4.340 0.000 0.000 0.216 156 L C 2.132 179.111 176.870 0.182 0.000 1.074 156 L CA 1.956 56.923 54.840 0.211 0.000 0.763 156 L CB -1.174 41.017 42.059 0.219 0.000 0.890 156 L HN 0.084 nan 8.230 nan 0.000 0.434 157 I N -0.548 120.159 120.570 0.228 0.000 2.493 157 I HA -0.219 3.951 4.170 0.000 0.000 0.254 157 I C 2.509 178.687 176.117 0.103 0.000 1.160 157 I CA 1.155 62.533 61.300 0.129 0.000 1.445 157 I CB -1.804 36.318 38.000 0.204 0.000 1.086 157 I HN 0.442 nan 8.210 nan 0.000 0.433 158 H N 1.972 121.110 119.070 0.113 0.000 2.256 158 H HA -0.136 4.420 4.556 0.000 0.000 0.301 158 H C 2.054 177.404 175.328 0.037 0.000 1.062 158 H CA 2.260 58.366 56.048 0.097 0.000 1.283 158 H CB -0.115 29.744 29.762 0.163 0.000 1.379 158 H HN 0.325 nan 8.280 nan 0.000 0.493 159 E N -0.406 119.723 120.200 -0.117 0.000 2.045 159 E HA -0.260 4.090 4.350 0.000 0.000 0.212 159 E C 2.445 178.941 176.600 -0.174 0.000 1.039 159 E CA 1.840 58.128 56.400 -0.186 0.000 0.860 159 E CB -0.578 29.101 29.700 -0.035 0.000 0.776 159 E HN 0.489 nan 8.360 nan 0.000 0.467 160 c N 0.882 119.412 118.600 -0.116 0.000 2.472 160 c HA 0.025 4.595 4.570 0.000 0.000 0.278 160 c C 2.862 176.827 174.090 -0.208 0.000 1.447 160 c CA 0.194 56.441 56.329 -0.137 0.000 1.773 160 c CB -1.083 41.360 42.510 -0.111 0.000 1.793 160 c HN 0.463 nan 8.230 nan 0.000 0.544 161 S N 1.025 116.584 115.700 -0.235 0.000 2.389 161 S HA -0.338 4.133 4.470 0.000 0.000 0.229 161 S C 1.915 176.427 174.600 -0.147 0.000 1.048 161 S CA 2.112 60.153 58.200 -0.265 0.000 1.117 161 S CB -0.341 62.798 63.200 -0.102 0.000 1.020 161 S HN 0.744 nan 8.310 nan 0.000 0.430 162 Q N 0.390 120.135 119.800 -0.092 0.000 1.998 162 Q HA -0.215 4.125 4.340 0.000 0.000 0.209 162 Q C 2.386 178.380 176.000 -0.011 0.000 1.002 162 Q CA 2.246 58.028 55.803 -0.035 0.000 0.858 162 Q CB -0.284 28.423 28.738 -0.050 0.000 0.932 162 Q HN 0.588 nan 8.270 nan 0.000 0.416 163 K N -0.079 120.302 120.400 -0.032 0.000 2.113 163 K HA -0.192 4.128 4.320 0.000 0.000 0.208 163 K C 2.081 178.716 176.600 0.059 0.000 1.047 163 K CA 1.625 57.911 56.287 -0.001 0.000 0.928 163 K CB -0.199 32.281 32.500 -0.033 0.000 0.716 163 K HN 0.300 nan 8.250 nan 0.000 0.446 164 M N 0.873 120.489 119.600 0.026 0.000 2.077 164 M HA -0.151 4.329 4.480 0.000 0.000 0.261 164 M C 1.636 178.051 176.300 0.192 0.000 1.070 164 M CA 1.442 56.811 55.300 0.116 0.000 1.125 164 M CB -0.350 32.219 32.600 -0.052 0.000 1.339 164 M HN 0.078 nan 8.290 nan 0.000 0.409 165 D N 0.378 120.890 120.400 0.187 0.000 2.158 165 D HA -0.203 4.437 4.640 0.000 0.000 0.197 165 D C 1.831 178.199 176.300 0.114 0.000 0.995 165 D CA 1.551 55.654 54.000 0.173 0.000 0.846 165 D CB -0.250 40.641 40.800 0.151 0.000 0.941 165 D HN 0.346 nan 8.370 nan 0.000 0.456 166 E N 0.155 120.424 120.200 0.115 0.000 2.031 166 E HA -0.155 4.195 4.350 0.000 0.000 0.193 166 E C 1.834 178.536 176.600 0.170 0.000 0.994 166 E CA 0.566 57.032 56.400 0.110 0.000 0.800 166 E CB -0.424 29.331 29.700 0.091 0.000 0.752 166 E HN 0.163 nan 8.360 nan 0.000 0.447 167 F N 0.798 120.762 119.950 0.023 0.000 2.171 167 F HA -0.081 4.446 4.527 0.000 0.000 0.300 167 F C 1.725 177.545 175.800 0.033 0.000 1.090 167 F CA 1.210 59.223 58.000 0.022 0.000 1.293 167 F CB -0.524 38.487 39.000 0.017 0.000 1.013 167 F HN 0.051 nan 8.300 nan 0.000 0.486 168 L N 0.165 121.314 121.223 -0.124 0.000 2.017 168 L HA -0.246 4.094 4.340 0.000 0.000 0.208 168 L C 2.559 179.346 176.870 -0.138 0.000 1.073 168 L CA 1.554 56.260 54.840 -0.224 0.000 0.745 168 L CB -0.827 41.196 42.059 -0.060 0.000 0.894 168 L HN -0.001 nan 8.230 nan 0.000 0.432 169 K N 0.284 120.661 120.400 -0.039 0.000 2.218 169 K HA -0.192 4.128 4.320 0.000 0.000 0.205 169 K C 0.975 177.559 176.600 -0.026 0.000 1.046 169 K CA 1.081 57.356 56.287 -0.020 0.000 0.933 169 K CB -0.191 32.317 32.500 0.013 0.000 0.728 169 K HN 0.499 nan 8.250 nan 0.000 0.454 170 Q N 1.829 121.619 119.800 -0.018 0.000 3.179 170 Q HA 0.030 4.371 4.340 0.000 0.000 0.328 170 Q C -0.558 175.414 176.000 -0.047 0.000 1.336 170 Q CA -0.181 55.626 55.803 0.006 0.000 0.939 170 Q CB 0.116 28.913 28.738 0.099 0.000 1.658 170 Q HN 0.134 nan 8.270 nan 0.000 0.486 171 S N -0.085 115.571 115.700 -0.073 0.000 2.549 171 S HA 0.645 5.115 4.470 0.000 0.000 0.297 171 S C -0.291 174.271 174.600 -0.063 0.000 1.115 171 S CA -0.960 57.181 58.200 -0.098 0.000 1.059 171 S CB 2.249 65.366 63.200 -0.139 0.000 1.046 171 S HN 0.206 nan 8.310 nan 0.000 0.506 172 K N 0.799 121.161 120.400 -0.064 0.000 2.246 172 K HA 0.715 5.035 4.320 0.000 0.000 0.239 172 K C -0.939 175.627 176.600 -0.057 0.000 1.089 172 K CA -1.061 55.199 56.287 -0.045 0.000 0.892 172 K CB 1.181 33.664 32.500 -0.027 0.000 1.334 172 K HN 0.710 nan 8.250 nan 0.000 0.507 173 E N 0.605 120.780 120.200 -0.042 0.000 2.388 173 E HA 0.287 4.638 4.350 0.000 0.000 0.289 173 E C -1.672 174.911 176.600 -0.029 0.000 0.944 173 E CA -0.503 55.872 56.400 -0.042 0.000 0.792 173 E CB 2.616 32.291 29.700 -0.042 0.000 1.239 173 E HN 0.452 nan 8.360 nan 0.000 0.412 174 K N 0.000 120.384 120.400 -0.027 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 174 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543