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 3nz2_1_E DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.616 174.600 0.026 0.000 1.055 4 S CA 0.000 58.209 58.200 0.016 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 E N 1.689 121.919 120.200 0.051 0.000 2.118 5 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 5 E C 1.862 178.464 176.600 0.003 0.000 0.992 5 E CA 1.268 57.726 56.400 0.097 0.000 0.804 5 E CB -0.302 29.489 29.700 0.152 0.000 0.741 5 E HN 0.564 nan 8.360 nan 0.000 0.458 6 L N 1.613 122.806 121.223 -0.051 0.000 1.970 6 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 6 L C 2.357 179.117 176.870 -0.183 0.000 1.071 6 L CA 2.210 56.954 54.840 -0.160 0.000 0.751 6 L CB -0.518 41.473 42.059 -0.114 0.000 0.889 6 L HN 0.091 nan 8.230 nan 0.000 0.432 7 E N -0.257 119.884 120.200 -0.099 0.000 2.077 7 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 7 E C 0.832 177.385 176.600 -0.079 0.000 0.989 7 E CA 0.672 57.022 56.400 -0.083 0.000 0.800 7 E CB 0.016 29.691 29.700 -0.042 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.452 11 K N 0.714 121.066 120.400 -0.079 0.000 2.417 11 K HA 0.466 4.785 4.320 -0.000 0.000 0.196 11 K C 1.187 177.781 176.600 -0.010 0.000 1.023 11 K CA 0.931 57.198 56.287 -0.033 0.000 1.122 11 K CB 0.072 32.561 32.500 -0.018 0.000 0.850 11 K HN 0.288 nan 8.250 nan 0.000 0.521 12 G N 0.731 109.522 108.800 -0.015 0.000 2.143 12 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 12 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 12 G C -0.438 174.489 174.900 0.045 0.000 0.991 12 G CA 0.495 45.603 45.100 0.012 0.000 0.689 12 G HN 0.488 nan 8.290 nan 0.000 0.522 13 E N -1.033 119.212 120.200 0.074 0.000 2.281 13 E HA 0.621 4.971 4.350 -0.000 0.000 0.257 13 E C 0.036 176.756 176.600 0.200 0.000 0.971 13 E CA -1.082 55.396 56.400 0.131 0.000 0.839 13 E CB 0.826 30.599 29.700 0.122 0.000 1.238 13 E HN 0.423 nan 8.360 nan 0.000 0.412 14 H N 0.034 119.196 119.070 0.153 0.000 2.790 14 H HA 0.291 4.847 4.556 -0.000 0.000 0.358 14 H C -0.720 174.737 175.328 0.215 0.000 1.103 14 H CA 0.594 56.721 56.048 0.132 0.000 1.426 14 H CB 0.188 29.970 29.762 0.032 0.000 1.424 14 H HN 0.308 nan 8.280 nan 0.000 0.599 15 F N -0.724 119.295 119.950 0.116 0.000 2.686 15 F HA 0.322 4.849 4.527 -0.000 0.000 0.311 15 F C -1.433 174.421 175.800 0.090 0.000 1.128 15 F CA -1.380 56.666 58.000 0.076 0.000 0.946 15 F CB 1.244 40.261 39.000 0.029 0.000 1.336 15 F HN 0.277 nan 8.300 nan 0.000 0.457 16 D N 0.950 121.467 120.400 0.194 0.000 2.317 16 D HA 0.339 4.979 4.640 -0.000 0.000 0.234 16 D C 1.029 177.500 176.300 0.284 0.000 1.112 16 D CA -0.006 54.061 54.000 0.111 0.000 0.840 16 D CB 1.818 42.672 40.800 0.089 0.000 1.078 16 D HN 0.871 nan 8.370 nan 0.000 0.486 17 G N 2.739 111.681 108.800 0.237 0.000 2.471 17 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 17 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 17 G C 1.180 176.237 174.900 0.261 0.000 1.125 17 G CA 0.710 46.040 45.100 0.384 0.000 0.775 17 G HN 0.574 nan 8.290 nan 0.000 0.548 18 A N 0.238 123.158 122.820 0.168 0.000 2.208 18 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 18 A C 1.645 179.294 177.584 0.109 0.000 1.161 18 A CA 0.756 52.865 52.037 0.121 0.000 0.782 18 A CB -0.340 18.701 19.000 0.069 0.000 0.816 18 A HN 0.411 nan 8.150 nan 0.000 0.477 19 S N -0.142 115.634 115.700 0.127 0.000 2.599 19 S HA 0.185 4.655 4.470 -0.000 0.000 0.303 19 S C 1.454 176.111 174.600 0.095 0.000 1.267 19 S CA 0.264 58.527 58.200 0.105 0.000 1.055 19 S CB 0.574 63.847 63.200 0.122 0.000 0.790 19 S HN 0.885 nan 8.310 nan 0.000 0.500 20 A N 4.773 127.635 122.820 0.069 0.000 1.877 20 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 20 A C 2.132 179.754 177.584 0.063 0.000 1.186 20 A CA 1.651 53.724 52.037 0.061 0.000 0.620 20 A CB -0.870 18.157 19.000 0.044 0.000 0.822 20 A HN 1.042 nan 8.150 nan 0.000 0.443 21 E N 0.129 120.360 120.200 0.052 0.000 2.160 21 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 21 E C 1.943 178.580 176.600 0.062 0.000 0.991 21 E CA 1.529 57.955 56.400 0.044 0.000 0.810 21 E CB -0.449 29.265 29.700 0.024 0.000 0.742 21 E HN 0.663 nan 8.360 nan 0.000 0.466 22 I N 1.023 121.641 120.570 0.080 0.000 2.233 22 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 22 I C 2.706 178.945 176.117 0.204 0.000 1.093 22 I CA 1.351 62.729 61.300 0.129 0.000 1.380 22 I CB -0.274 37.810 38.000 0.140 0.000 1.067 22 I HN 0.119 nan 8.210 nan 0.000 0.413 23 E N 1.620 121.916 120.200 0.159 0.000 2.070 23 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 23 E C 2.083 178.749 176.600 0.110 0.000 1.004 23 E CA 1.971 58.452 56.400 0.136 0.000 0.805 23 E CB -0.255 29.505 29.700 0.101 0.000 0.744 23 E HN 0.420 nan 8.360 nan 0.000 0.451 24 A N 0.578 123.453 122.820 0.091 0.000 1.883 24 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 24 A C 2.215 179.849 177.584 0.084 0.000 1.186 24 A CA 1.672 53.751 52.037 0.071 0.000 0.624 24 A CB -0.991 18.041 19.000 0.054 0.000 0.822 24 A HN 0.386 nan 8.150 nan 0.000 0.444 25 L N 0.032 121.325 121.223 0.117 0.000 2.021 25 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 25 L C 2.407 179.377 176.870 0.167 0.000 1.074 25 L CA 2.440 57.375 54.840 0.157 0.000 0.760 25 L CB -0.856 41.331 42.059 0.213 0.000 0.889 25 L HN 0.466 nan 8.230 nan 0.000 0.433 26 R N -1.216 119.387 120.500 0.173 0.000 2.096 26 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 26 R C 2.199 178.505 176.300 0.010 0.000 1.127 26 R CA 1.576 57.700 56.100 0.039 0.000 0.968 26 R CB -0.098 30.214 30.300 0.020 0.000 0.861 26 R HN 0.493 nan 8.270 nan 0.000 0.440 27 S N 0.590 116.311 115.700 0.034 0.000 2.345 27 S HA -0.200 4.270 4.470 -0.000 0.000 0.220 27 S C 1.777 176.386 174.600 0.014 0.000 1.031 27 S CA 1.052 59.264 58.200 0.020 0.000 0.996 27 S CB -0.326 62.890 63.200 0.026 0.000 0.882 27 S HN 0.410 nan 8.310 nan 0.000 0.445 28 Q N 1.291 121.106 119.800 0.025 0.000 2.082 28 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 28 Q C 2.232 178.232 176.000 0.000 0.000 1.002 28 Q CA 1.978 57.789 55.803 0.014 0.000 0.868 28 Q CB -0.440 28.313 28.738 0.025 0.000 0.931 28 Q HN 0.550 nan 8.270 nan 0.000 0.414 29 A N 0.369 123.196 122.820 0.011 0.000 1.877 29 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 29 A C 2.321 179.896 177.584 -0.015 0.000 1.186 29 A CA 1.818 53.853 52.037 -0.003 0.000 0.620 29 A CB -1.483 17.519 19.000 0.004 0.000 0.822 29 A HN 0.643 nan 8.150 nan 0.000 0.443 30 G N -0.424 108.365 108.800 -0.017 0.000 2.491 30 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 30 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 30 G C 1.758 176.654 174.900 -0.008 0.000 1.180 30 G CA 1.331 46.424 45.100 -0.012 0.000 0.774 30 G HN 0.605 nan 8.290 nan 0.000 0.562 31 R N 0.070 120.564 120.500 -0.010 0.000 2.080 31 R HA -0.024 4.316 4.340 -0.000 0.000 0.236 31 R C 2.677 178.962 176.300 -0.024 0.000 1.137 31 R CA 1.590 57.682 56.100 -0.013 0.000 0.943 31 R CB -0.469 29.824 30.300 -0.012 0.000 0.846 31 R HN 0.415 nan 8.270 nan 0.000 0.431 32 L N 0.605 121.806 121.223 -0.038 0.000 2.083 32 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 32 L C 2.592 179.424 176.870 -0.064 0.000 1.083 32 L CA 1.577 56.377 54.840 -0.067 0.000 0.752 32 L CB -0.352 41.644 42.059 -0.105 0.000 0.899 32 L HN 0.195 nan 8.230 nan 0.000 0.433 33 K N -0.298 120.082 120.400 -0.035 0.000 2.063 33 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 33 K C 2.001 178.599 176.600 -0.004 0.000 1.048 33 K CA 1.232 57.516 56.287 -0.006 0.000 0.928 33 K CB -0.273 32.250 32.500 0.038 0.000 0.713 33 K HN 0.038 nan 8.250 nan 0.000 0.442 34 L N 1.973 123.196 121.223 -0.000 0.000 2.017 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 34 L C 1.748 178.614 176.870 -0.006 0.000 1.073 34 L CA 1.824 56.667 54.840 0.005 0.000 0.745 34 L CB -0.442 41.621 42.059 0.006 0.000 0.894 34 L HN 0.199 nan 8.230 nan 0.000 0.432 35 E N -0.695 119.494 120.200 -0.019 0.000 2.072 35 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 35 E C 2.308 178.890 176.600 -0.030 0.000 0.985 35 E CA 1.464 57.850 56.400 -0.023 0.000 0.801 35 E CB -0.246 29.436 29.700 -0.030 0.000 0.750 35 E HN 0.509 nan 8.360 nan 0.000 0.452 36 I N 1.945 122.487 120.570 -0.046 0.000 2.202 36 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 36 I C 1.915 178.012 176.117 -0.032 0.000 1.091 36 I CA 0.906 62.172 61.300 -0.057 0.000 1.368 36 I CB -0.265 37.676 38.000 -0.099 0.000 1.058 36 I HN 0.033 nan 8.210 nan 0.000 0.410 37 N N 0.476 119.163 118.700 -0.022 0.000 2.364 37 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 37 N C 1.404 176.915 175.510 0.001 0.000 1.022 37 N CA 1.071 54.116 53.050 -0.010 0.000 0.883 37 N CB -0.170 38.315 38.487 -0.003 0.000 0.965 37 N HN 0.491 nan 8.380 nan 0.000 0.438 38 Q N -0.618 119.182 119.800 -0.000 0.000 2.220 38 Q HA 0.199 4.539 4.340 -0.000 0.000 0.205 38 Q C -0.377 175.623 176.000 0.001 0.000 0.865 38 Q CA -0.206 55.600 55.803 0.004 0.000 0.960 38 Q CB 0.626 29.368 28.738 0.006 0.000 1.097 38 Q HN 0.010 nan 8.270 nan 0.000 0.493 39 S N -0.207 115.491 115.700 -0.004 0.000 2.508 39 S HA 0.359 4.829 4.470 -0.000 0.000 0.284 39 S C 0.545 175.145 174.600 0.001 0.000 1.192 39 S CA -0.515 57.683 58.200 -0.004 0.000 1.070 39 S CB 0.669 63.862 63.200 -0.011 0.000 1.004 39 S HN 0.380 nan 8.310 nan 0.000 0.493 40 L N 2.312 123.536 121.223 0.002 0.000 2.616 40 L HA 0.327 4.667 4.340 -0.000 0.000 0.229 40 L C 0.363 177.236 176.870 0.004 0.000 1.110 40 L CA -0.007 54.836 54.840 0.005 0.000 0.884 40 L CB 0.110 42.172 42.059 0.006 0.000 1.115 40 L HN 0.553 nan 8.230 nan 0.000 0.481 41 D N 1.113 121.515 120.400 0.002 0.000 2.347 41 D HA -0.013 4.627 4.640 -0.000 0.000 0.235 41 D C 1.086 177.389 176.300 0.006 0.000 1.149 41 D CA 0.029 54.030 54.000 0.002 0.000 0.850 41 D CB 1.534 42.334 40.800 0.001 0.000 1.061 41 D HN 0.181 nan 8.370 nan 0.000 0.487 42 E N 3.609 123.813 120.200 0.006 0.000 2.097 42 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 42 E C 1.529 178.142 176.600 0.023 0.000 1.000 42 E CA 1.749 58.156 56.400 0.013 0.000 0.804 42 E CB 0.056 29.757 29.700 0.003 0.000 0.740 42 E HN 0.500 nan 8.360 nan 0.000 0.454 43 A N 0.781 123.604 122.820 0.006 0.000 1.969 43 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 43 A C 2.156 179.769 177.584 0.048 0.000 1.169 43 A CA 1.540 53.586 52.037 0.015 0.000 0.635 43 A CB -0.606 18.387 19.000 -0.012 0.000 0.810 43 A HN 0.512 nan 8.150 nan 0.000 0.445 44 E N -0.049 120.165 120.200 0.024 0.000 2.072 44 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 44 E C 2.230 178.836 176.600 0.010 0.000 0.985 44 E CA 0.924 57.333 56.400 0.015 0.000 0.801 44 E CB -0.130 29.570 29.700 0.001 0.000 0.750 44 E HN 0.590 nan 8.360 nan 0.000 0.452 45 R N -0.527 119.980 120.500 0.012 0.000 2.091 45 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 45 R C 2.407 178.700 176.300 -0.011 0.000 1.136 45 R CA 1.664 57.755 56.100 -0.014 0.000 0.959 45 R CB -0.634 29.662 30.300 -0.007 0.000 0.856 45 R HN 0.341 nan 8.270 nan 0.000 0.437 46 Y N 1.389 121.643 120.300 -0.076 0.000 2.114 46 Y HA -0.258 4.291 4.550 -0.000 0.000 0.284 46 Y C 2.426 178.275 175.900 -0.084 0.000 1.143 46 Y CA 1.556 59.609 58.100 -0.078 0.000 1.135 46 Y CB -0.390 38.032 38.460 -0.064 0.000 0.980 46 Y HN 0.080 nan 8.280 nan 0.000 0.499 47 A N 0.486 123.377 122.820 0.117 0.000 1.892 47 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 47 A C 2.200 179.726 177.584 -0.096 0.000 1.188 47 A CA 2.238 54.287 52.037 0.020 0.000 0.631 47 A CB -1.322 17.705 19.000 0.044 0.000 0.822 47 A HN 0.579 nan 8.150 nan 0.000 0.447 48 L N -1.117 120.041 121.223 -0.108 0.000 2.275 48 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 48 L C 2.667 179.377 176.870 -0.267 0.000 1.119 48 L CA 1.074 55.823 54.840 -0.152 0.000 0.790 48 L CB -0.464 41.519 42.059 -0.126 0.000 0.919 48 L HN 0.490 nan 8.230 nan 0.000 0.443 49 Q N -0.407 119.184 119.800 -0.349 0.000 2.245 49 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 49 Q C 2.225 177.943 176.000 -0.470 0.000 0.955 49 Q CA 0.647 56.098 55.803 -0.586 0.000 0.870 49 Q CB 0.096 28.511 28.738 -0.538 0.000 0.945 49 Q HN 0.412 nan 8.270 nan 0.000 0.461 50 R N 0.528 120.815 120.500 -0.356 0.000 2.148 50 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 50 R C 1.928 178.134 176.300 -0.157 0.000 1.103 50 R CA 1.195 57.147 56.100 -0.248 0.000 0.983 50 R CB 0.074 30.234 30.300 -0.234 0.000 0.874 50 R HN 0.330 nan 8.270 nan 0.000 0.451 51 E N 0.535 120.633 120.200 -0.171 0.000 2.250 51 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 51 E C 1.851 178.366 176.600 -0.142 0.000 0.986 51 E CA 0.214 56.542 56.400 -0.121 0.000 0.849 51 E CB 0.169 29.809 29.700 -0.099 0.000 0.797 51 E HN 0.138 nan 8.360 nan 0.000 0.482 52 L N 0.227 121.288 121.223 -0.269 0.000 2.049 52 L HA 0.163 4.503 4.340 -0.000 0.000 0.203 52 L C 0.164 176.912 176.870 -0.204 0.000 1.074 52 L CA 1.097 55.744 54.840 -0.322 0.000 0.749 52 L CB -0.227 41.479 42.059 -0.589 0.000 0.907 52 L HN -0.058 nan 8.230 nan 0.000 0.439 53 F N -0.191 119.699 119.950 -0.100 0.000 2.370 53 F HA 0.433 4.960 4.527 -0.000 0.000 0.324 53 F C 1.751 177.521 175.800 -0.051 0.000 1.116 53 F CA -0.719 57.227 58.000 -0.089 0.000 1.123 53 F CB 0.138 39.037 39.000 -0.168 0.000 1.238 53 F HN -0.028 nan 8.300 nan 0.000 0.536 54 G N -0.736 108.191 108.800 0.211 0.000 2.402 54 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 54 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 54 G C -0.323 174.676 174.900 0.165 0.000 1.162 54 G CA 1.059 46.239 45.100 0.133 0.000 0.777 54 G HN 0.643 nan 8.290 nan 0.000 0.539 55 H N -2.221 116.869 119.070 0.033 0.000 3.038 55 H HA 0.569 5.125 4.556 -0.000 0.000 0.362 55 H C -1.962 173.352 175.328 -0.024 0.000 1.167 55 H CA -0.953 55.094 56.048 -0.000 0.000 1.197 55 H CB 1.861 31.612 29.762 -0.018 0.000 1.840 55 H HN 0.108 nan 8.280 nan 0.000 0.540 56 L N 4.540 125.463 121.223 -0.500 0.000 2.404 56 L HA 0.726 5.065 4.340 -0.000 0.000 0.272 56 L C -0.095 176.481 176.870 -0.490 0.000 0.980 56 L CA 0.013 54.616 54.840 -0.395 0.000 0.836 56 L CB 1.437 43.310 42.059 -0.310 0.000 1.238 56 L HN 0.812 nan 8.230 nan 0.000 0.408 57 G N 1.725 110.364 108.800 -0.268 0.000 2.651 57 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 57 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 57 G C -0.831 174.111 174.900 0.069 0.000 1.216 57 G CA -0.403 44.653 45.100 -0.073 0.000 0.913 57 G HN 0.817 nan 8.290 nan 0.000 0.535 58 H N -0.319 118.726 119.070 -0.042 0.000 2.848 58 H HA 0.137 4.693 4.556 -0.000 0.000 0.341 58 H C 0.988 176.175 175.328 -0.235 0.000 1.060 58 H CA 0.802 56.797 56.048 -0.090 0.000 1.444 58 H CB 0.367 30.060 29.762 -0.114 0.000 1.446 58 H HN 0.622 nan 8.280 nan 0.000 0.583 59 K N 1.565 121.602 120.400 -0.605 0.000 3.069 59 K HA -0.167 4.153 4.320 -0.000 0.000 0.267 59 K C -0.547 175.920 176.600 -0.220 0.000 1.082 59 K CA 0.818 56.810 56.287 -0.492 0.000 0.782 59 K CB -1.495 30.657 32.500 -0.579 0.000 1.230 59 K HN 0.458 nan 8.250 nan 0.000 0.488 60 S N -0.271 115.390 115.700 -0.064 0.000 2.638 60 S HA 0.585 5.055 4.470 -0.000 0.000 0.298 60 S C -0.155 174.503 174.600 0.098 0.000 1.111 60 S CA -0.751 57.463 58.200 0.024 0.000 1.027 60 S CB 2.020 65.219 63.200 -0.002 0.000 1.064 60 S HN 0.325 nan 8.310 nan 0.000 0.525 61 C N 2.061 121.409 119.300 0.079 0.000 2.547 61 C HA 0.743 5.202 4.460 -0.000 0.000 0.313 61 C C -0.649 174.242 174.990 -0.165 0.000 1.191 61 C CA -0.552 58.499 59.018 0.054 0.000 1.474 61 C CB 1.094 28.968 27.740 0.224 0.000 2.081 61 C HN 0.630 nan 8.230 nan 0.000 0.476 62 V N 4.591 124.409 119.914 -0.160 0.000 2.447 62 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 62 V C -0.609 175.378 176.094 -0.179 0.000 1.021 62 V CA -0.428 61.713 62.300 -0.266 0.000 0.850 62 V CB 1.430 33.076 31.823 -0.295 0.000 1.005 62 V HN 0.809 nan 8.190 nan 0.000 0.426 63 Q N 6.229 125.906 119.800 -0.205 0.000 2.314 63 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 63 Q C -2.325 173.666 176.000 -0.015 0.000 0.954 63 Q CA -1.652 54.104 55.803 -0.079 0.000 0.890 63 Q CB 1.626 30.328 28.738 -0.060 0.000 1.210 63 Q HN 0.425 nan 8.270 nan 0.000 0.410 64 P HA 0.293 nan 4.420 nan 0.000 0.279 64 P C -2.428 174.875 177.300 0.005 0.000 1.252 64 P CA -1.519 61.582 63.100 0.002 0.000 0.811 64 P CB -0.031 31.667 31.700 -0.003 0.000 1.035 65 P HA 0.281 nan 4.420 nan 0.000 0.279 65 P C -1.313 175.848 177.300 -0.232 0.000 1.239 65 P CA -0.028 63.000 63.100 -0.121 0.000 0.789 65 P CB 0.439 32.085 31.700 -0.090 0.000 0.933 66 F N 3.510 123.190 119.950 -0.450 0.000 2.482 66 F HA 0.402 4.929 4.527 -0.000 0.000 0.331 66 F C -0.415 175.062 175.800 -0.537 0.000 1.115 66 F CA -0.521 57.247 58.000 -0.386 0.000 0.955 66 F CB 1.362 40.278 39.000 -0.140 0.000 1.136 66 F HN 0.308 nan 8.300 nan 0.000 0.452 67 H N 5.151 123.791 119.070 -0.716 0.000 2.538 67 H HA 0.631 5.187 4.556 -0.000 0.000 0.353 67 H C -0.578 174.382 175.328 -0.613 0.000 1.109 67 H CA -0.661 55.103 56.048 -0.473 0.000 1.192 67 H CB 1.469 31.080 29.762 -0.252 0.000 1.555 67 H HN 0.945 nan 8.280 nan 0.000 0.518 68 C N 0.502 119.718 119.300 -0.139 0.000 3.321 68 C HA 0.360 4.819 4.460 -0.000 0.000 0.329 68 C C 1.190 176.156 174.990 -0.041 0.000 1.394 68 C CA -0.720 58.272 59.018 -0.043 0.000 1.291 68 C CB 2.060 29.904 27.740 0.173 0.000 1.606 68 C HN 0.985 nan 8.230 nan 0.000 0.463 69 E N -0.603 119.544 120.200 -0.088 0.000 2.162 69 E HA 0.224 4.574 4.350 -0.000 0.000 0.193 69 E C 0.818 177.070 176.600 -0.581 0.000 0.953 69 E CA 0.941 57.108 56.400 -0.389 0.000 0.849 69 E CB 0.131 29.501 29.700 -0.549 0.000 0.810 69 E HN 0.764 nan 8.360 nan 0.000 0.470 70 F N -1.561 118.435 119.950 0.078 0.000 2.619 70 F HA 0.375 4.902 4.527 -0.000 0.000 0.281 70 F C 1.750 177.600 175.800 0.083 0.000 1.065 70 F CA 0.409 58.447 58.000 0.064 0.000 1.304 70 F CB 0.542 39.566 39.000 0.039 0.000 1.059 70 F HN 0.221 nan 8.300 nan 0.000 0.648 71 G N 0.520 109.506 108.800 0.309 0.000 2.779 71 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.230 71 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.230 71 G C 1.534 176.599 174.900 0.275 0.000 1.243 71 G CA 0.808 46.093 45.100 0.308 0.000 0.769 71 G HN 0.150 nan 8.290 nan 0.000 0.516 72 K N 1.370 121.885 120.400 0.192 0.000 2.362 72 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 72 K C 2.691 179.355 176.600 0.108 0.000 1.046 72 K CA 1.826 58.191 56.287 0.130 0.000 0.952 72 K CB -0.620 31.929 32.500 0.082 0.000 0.753 72 K HN 0.769 nan 8.250 nan 0.000 0.466 73 T N -1.588 113.034 114.554 0.113 0.000 3.085 73 T HA 0.123 4.473 4.350 -0.000 0.000 0.263 73 T C 1.104 175.844 174.700 0.068 0.000 1.127 73 T CA 0.102 62.241 62.100 0.065 0.000 1.103 73 T CB -0.074 68.826 68.868 0.054 0.000 0.921 73 T HN -0.048 nan 8.240 nan 0.000 0.510 74 I N 1.921 122.549 120.570 0.096 0.000 2.331 74 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 74 I C 0.070 176.160 176.117 -0.044 0.000 0.998 74 I CA -0.902 60.401 61.300 0.004 0.000 1.267 74 I CB 1.153 39.127 38.000 -0.044 0.000 1.386 74 I HN -0.031 nan 8.210 nan 0.000 0.476 75 R N 7.143 127.600 120.500 -0.071 0.000 2.476 75 R HA 0.662 5.002 4.340 -0.000 0.000 0.305 75 R C -1.214 175.044 176.300 -0.070 0.000 0.965 75 R CA -0.661 55.424 56.100 -0.025 0.000 0.867 75 R CB 2.266 32.583 30.300 0.029 0.000 1.176 75 R HN 0.534 nan 8.270 nan 0.000 0.447 76 I N 2.023 122.546 120.570 -0.078 0.000 2.418 76 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 76 I C 0.898 177.038 176.117 0.037 0.000 1.008 76 I CA -0.612 60.618 61.300 -0.115 0.000 1.104 76 I CB 2.038 39.851 38.000 -0.313 0.000 1.264 76 I HN 0.721 nan 8.210 nan 0.000 0.438 77 G N 4.527 113.356 108.800 0.049 0.000 2.485 77 G HA2 0.156 4.116 3.960 -0.000 0.000 0.260 77 G HA3 0.156 4.116 3.960 -0.000 0.000 0.260 77 G C -0.454 174.464 174.900 0.030 0.000 1.459 77 G CA -0.350 44.804 45.100 0.090 0.000 1.060 77 G HN 0.518 nan 8.290 nan 0.000 0.546 78 D N -0.335 120.074 120.400 0.014 0.000 2.255 78 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 78 D C 0.227 176.449 176.300 -0.130 0.000 1.078 78 D CA -0.039 53.918 54.000 -0.071 0.000 0.896 78 D CB 0.448 41.243 40.800 -0.008 0.000 1.194 78 D HN 0.481 nan 8.370 nan 0.000 0.429 79 H N -0.692 118.294 119.070 -0.141 0.000 2.791 79 H HA -0.146 4.410 4.556 -0.000 0.000 0.302 79 H C -0.387 174.881 175.328 -0.099 0.000 1.198 79 H CA 0.832 56.775 56.048 -0.175 0.000 1.145 79 H CB -1.776 27.729 29.762 -0.429 0.000 1.385 79 H HN 0.198 nan 8.280 nan 0.000 0.409 80 T N 0.757 115.331 114.554 0.034 0.000 2.855 80 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 80 T C -0.407 174.370 174.700 0.128 0.000 1.007 80 T CA -0.541 61.604 62.100 0.075 0.000 1.009 80 T CB 1.501 70.380 68.868 0.018 0.000 0.983 80 T HN 0.258 nan 8.240 nan 0.000 0.455 81 F N 3.956 123.910 119.950 0.006 0.000 2.518 81 F HA 0.698 5.224 4.527 -0.000 0.000 0.323 81 F C -1.399 174.413 175.800 0.019 0.000 1.129 81 F CA -1.085 56.918 58.000 0.005 0.000 0.920 81 F CB 0.828 39.834 39.000 0.009 0.000 1.160 81 F HN 0.407 nan 8.300 nan 0.000 0.440 82 I N 5.992 126.087 120.570 -0.792 0.000 2.418 82 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 82 I C -0.289 175.387 176.117 -0.734 0.000 1.008 82 I CA -0.808 60.177 61.300 -0.524 0.000 1.104 82 I CB 1.465 39.286 38.000 -0.299 0.000 1.264 82 I HN 0.589 nan 8.210 nan 0.000 0.438 86 V N 1.083 121.006 119.914 0.015 0.000 2.614 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 86 V C 0.725 176.709 176.094 -0.184 0.000 1.049 86 V CA -0.152 62.131 62.300 -0.027 0.000 1.038 86 V CB 1.337 33.177 31.823 0.029 0.000 0.980 86 V HN -0.044 nan 8.190 nan 0.000 0.481 90 D N 0.550 121.110 120.400 0.266 0.000 2.755 90 D HA 0.150 4.790 4.640 -0.000 0.000 0.257 90 D C 1.369 177.850 176.300 0.302 0.000 1.291 90 D CA 0.004 54.165 54.000 0.269 0.000 0.836 90 D CB 0.933 41.886 40.800 0.254 0.000 1.059 90 D HN 0.502 nan 8.370 nan 0.000 0.486 91 G N -0.078 108.883 108.800 0.269 0.000 2.448 91 G HA2 0.108 4.068 3.960 -0.000 0.000 0.219 91 G HA3 0.108 4.068 3.960 -0.000 0.000 0.219 91 G C 0.659 175.463 174.900 -0.159 0.000 1.127 91 G CA 0.638 45.717 45.100 -0.035 0.000 0.766 91 G HN 0.607 nan 8.290 nan 0.000 0.552 92 A N -0.369 122.432 122.820 -0.032 0.000 2.354 92 A HA 0.781 5.101 4.320 -0.000 0.000 0.321 92 A C -2.741 174.845 177.584 0.004 0.000 1.125 92 A CA -1.686 50.325 52.037 -0.043 0.000 0.799 92 A CB 1.265 20.255 19.000 -0.017 0.000 1.293 92 A HN 0.019 nan 8.150 nan 0.000 0.452 93 P HA 0.218 nan 4.420 nan 0.000 0.265 93 P C -0.960 176.366 177.300 0.043 0.000 1.187 93 P CA 0.678 63.786 63.100 0.014 0.000 0.766 93 P CB 0.249 31.948 31.700 -0.000 0.000 0.820 94 I N 2.485 123.085 120.570 0.049 0.000 2.447 94 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 94 I C -0.300 175.833 176.117 0.026 0.000 1.023 94 I CA -0.280 61.061 61.300 0.068 0.000 1.083 94 I CB 2.007 40.054 38.000 0.078 0.000 1.245 94 I HN 0.165 nan 8.210 nan 0.000 0.434 95 T N 7.029 121.608 114.554 0.041 0.000 2.841 95 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 95 T C -0.364 174.355 174.700 0.031 0.000 0.991 95 T CA -0.366 61.745 62.100 0.018 0.000 0.966 95 T CB 1.643 70.522 68.868 0.018 0.000 0.962 95 T HN 0.260 nan 8.240 nan 0.000 0.438 96 I N 2.207 122.780 120.570 0.004 0.000 2.466 96 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 96 I C 1.038 177.169 176.117 0.023 0.000 1.026 96 I CA -0.698 60.611 61.300 0.015 0.000 1.078 96 I CB 1.943 39.916 38.000 -0.045 0.000 1.249 96 I HN 0.763 nan 8.210 nan 0.000 0.429 97 G N 3.953 112.783 108.800 0.049 0.000 2.489 97 G HA2 0.181 4.141 3.960 -0.000 0.000 0.271 97 G HA3 0.181 4.141 3.960 -0.000 0.000 0.271 97 G C -0.578 174.356 174.900 0.056 0.000 1.427 97 G CA -0.324 44.810 45.100 0.056 0.000 1.057 97 G HN 0.497 nan 8.290 nan 0.000 0.532 98 D N -1.146 119.297 120.400 0.071 0.000 2.264 98 D HA 0.371 5.010 4.640 -0.000 0.000 0.249 98 D C 0.175 176.541 176.300 0.109 0.000 1.070 98 D CA 0.051 54.072 54.000 0.036 0.000 0.912 98 D CB 0.679 41.511 40.800 0.052 0.000 1.193 98 D HN 0.600 nan 8.370 nan 0.000 0.427 99 H N -1.785 117.364 119.070 0.132 0.000 2.899 99 H HA -0.143 4.413 4.556 -0.000 0.000 0.282 99 H C -0.379 175.009 175.328 0.101 0.000 1.198 99 H CA 0.038 56.150 56.048 0.106 0.000 1.140 99 H CB -1.385 28.414 29.762 0.061 0.000 1.317 99 H HN 0.026 nan 8.280 nan 0.000 0.375 100 V N 1.542 121.565 119.914 0.182 0.000 2.546 100 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 100 V C 0.729 176.942 176.094 0.197 0.000 1.050 100 V CA -0.206 62.201 62.300 0.178 0.000 0.981 100 V CB 1.325 33.232 31.823 0.139 0.000 0.990 100 V HN 0.175 nan 8.190 nan 0.000 0.474 101 L N 6.237 127.604 121.223 0.239 0.000 2.322 101 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 101 L C -0.557 176.530 176.870 0.361 0.000 1.014 101 L CA -0.262 54.750 54.840 0.286 0.000 0.815 101 L CB 1.687 43.837 42.059 0.151 0.000 1.247 101 L HN 0.442 nan 8.230 nan 0.000 0.421 102 I N 1.880 122.637 120.570 0.312 0.000 2.466 102 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 102 I C 0.719 177.001 176.117 0.275 0.000 1.026 102 I CA -0.488 60.979 61.300 0.279 0.000 1.078 102 I CB 1.966 40.078 38.000 0.186 0.000 1.249 102 I HN 0.668 nan 8.210 nan 0.000 0.429 103 G N 6.108 115.086 108.800 0.296 0.000 2.634 103 G HA2 0.382 4.342 3.960 -0.000 0.000 0.255 103 G HA3 0.382 4.342 3.960 -0.000 0.000 0.255 103 G C -2.737 172.271 174.900 0.180 0.000 1.205 103 G CA -0.949 44.309 45.100 0.263 0.000 0.884 103 G HN 0.279 nan 8.290 nan 0.000 0.549 104 P HA 0.196 nan 4.420 nan 0.000 0.271 104 P C 0.246 177.605 177.300 0.099 0.000 1.218 104 P CA 0.207 63.378 63.100 0.119 0.000 0.780 104 P CB 1.086 32.856 31.700 0.116 0.000 0.901 105 S N -1.331 114.421 115.700 0.087 0.000 3.476 105 S HA -0.148 4.322 4.470 -0.000 0.000 0.309 105 S C 0.488 175.131 174.600 0.072 0.000 1.222 105 S CA 1.091 59.338 58.200 0.077 0.000 0.922 105 S CB -2.658 60.583 63.200 0.068 0.000 1.023 105 S HN 0.624 nan 8.310 nan 0.000 0.591 106 T N 3.145 117.754 114.554 0.092 0.000 2.897 106 T HA 0.381 4.731 4.350 -0.000 0.000 0.294 106 T C 0.155 174.926 174.700 0.119 0.000 1.004 106 T CA -0.207 61.954 62.100 0.102 0.000 1.106 106 T CB 0.596 69.565 68.868 0.169 0.000 0.949 106 T HN 0.252 nan 8.240 nan 0.000 0.520 107 Q N 2.726 122.532 119.800 0.010 0.000 2.340 107 Q HA 0.397 4.737 4.340 -0.000 0.000 0.268 107 Q C -1.266 174.588 176.000 -0.243 0.000 1.031 107 Q CA -0.357 55.372 55.803 -0.124 0.000 0.804 107 Q CB 2.084 30.578 28.738 -0.407 0.000 1.286 107 Q HN 0.624 nan 8.270 nan 0.000 0.448 108 F N 2.389 122.135 119.950 -0.339 0.000 2.402 108 F HA 0.350 4.877 4.527 -0.000 0.000 0.355 108 F C -0.734 174.993 175.800 -0.121 0.000 1.123 108 F CA -0.956 56.905 58.000 -0.231 0.000 1.021 108 F CB 1.030 39.992 39.000 -0.063 0.000 1.160 108 F HN 0.397 nan 8.300 nan 0.000 0.451 109 Y N 1.558 121.914 120.300 0.093 0.000 2.464 109 Y HA 0.191 4.741 4.550 -0.000 0.000 0.326 109 Y C 1.323 177.249 175.900 0.044 0.000 0.969 109 Y CA -1.839 56.299 58.100 0.064 0.000 1.270 109 Y CB 0.727 39.199 38.460 0.019 0.000 1.103 109 Y HN 0.624 nan 8.280 nan 0.000 0.491 110 T N -0.930 113.751 114.554 0.211 0.000 2.857 110 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 110 T C 1.079 175.829 174.700 0.084 0.000 1.048 110 T CA 0.590 62.766 62.100 0.126 0.000 1.139 110 T CB -0.127 68.809 68.868 0.113 0.000 0.874 110 T HN 0.545 nan 8.240 nan 0.000 0.455 111 A N 0.686 123.558 122.820 0.086 0.000 2.407 111 A HA 0.637 4.957 4.320 -0.000 0.000 0.248 111 A C 0.340 177.848 177.584 -0.128 0.000 1.082 111 A CA -0.337 51.694 52.037 -0.009 0.000 0.785 111 A CB 0.371 19.376 19.000 0.008 0.000 1.020 111 A HN 0.472 nan 8.150 nan 0.000 0.489 112 S N -0.285 115.244 115.700 -0.285 0.000 2.615 112 S HA 0.662 5.132 4.470 -0.000 0.000 0.269 112 S C -1.427 172.820 174.600 -0.587 0.000 1.161 112 S CA -0.733 57.258 58.200 -0.349 0.000 0.817 112 S CB 0.937 64.069 63.200 -0.113 0.000 1.131 112 S HN 0.815 nan 8.310 nan 0.000 0.467 113 H N 0.237 119.312 119.070 0.009 0.000 2.865 113 H HA 0.479 5.035 4.556 -0.000 0.000 0.372 113 H C -0.347 174.999 175.328 0.029 0.000 1.173 113 H CA -0.572 55.486 56.048 0.017 0.000 1.147 113 H CB 1.565 31.332 29.762 0.008 0.000 1.805 113 H HN 0.556 nan 8.280 nan 0.000 0.553 114 S N 0.522 116.333 115.700 0.184 0.000 2.576 114 S HA 0.098 4.568 4.470 -0.000 0.000 0.276 114 S C 1.497 176.157 174.600 0.101 0.000 1.339 114 S CA -0.629 57.641 58.200 0.117 0.000 1.039 114 S CB 0.250 63.513 63.200 0.105 0.000 0.902 114 S HN 0.526 nan 8.310 nan 0.000 0.516 115 L N 1.843 123.110 121.223 0.072 0.000 2.275 115 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 115 L C 0.831 177.740 176.870 0.064 0.000 1.119 115 L CA 0.734 55.613 54.840 0.065 0.000 0.790 115 L CB -0.327 41.762 42.059 0.049 0.000 0.919 115 L HN 0.668 nan 8.230 nan 0.000 0.443 116 D N -0.706 119.716 120.400 0.037 0.000 2.316 116 D HA -0.030 4.610 4.640 -0.000 0.000 0.245 116 D C 0.969 177.255 176.300 -0.023 0.000 1.171 116 D CA -0.358 53.632 54.000 -0.017 0.000 0.856 116 D CB 0.897 41.654 40.800 -0.072 0.000 1.090 116 D HN 0.184 nan 8.370 nan 0.000 0.476 117 Y N 3.798 124.110 120.300 0.021 0.000 2.274 117 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 117 Y C 1.695 177.607 175.900 0.020 0.000 1.145 117 Y CA 1.022 59.132 58.100 0.017 0.000 1.203 117 Y CB -0.380 38.086 38.460 0.010 0.000 0.984 117 Y HN 0.292 nan 8.280 nan 0.000 0.533 118 R N 0.492 120.571 120.500 -0.701 0.000 2.193 118 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 118 R C 1.849 178.066 176.300 -0.137 0.000 1.110 118 R CA 1.384 57.229 56.100 -0.425 0.000 0.988 118 R CB -0.200 29.808 30.300 -0.487 0.000 0.871 118 R HN 0.381 nan 8.270 nan 0.000 0.458 119 R N -0.095 120.351 120.500 -0.089 0.000 2.359 119 R HA 0.156 4.496 4.340 -0.000 0.000 0.231 119 R C 0.914 177.253 176.300 0.066 0.000 0.913 119 R CA 0.163 56.260 56.100 -0.005 0.000 1.075 119 R CB 0.474 30.777 30.300 0.006 0.000 1.087 119 R HN 0.135 nan 8.270 nan 0.000 0.515 120 R N -0.558 119.989 120.500 0.077 0.000 2.437 120 R HA 0.099 4.438 4.340 -0.000 0.000 0.257 120 R C 1.238 177.628 176.300 0.149 0.000 0.927 120 R CA -0.039 56.123 56.100 0.103 0.000 1.078 120 R CB 0.452 30.787 30.300 0.059 0.000 1.161 120 R HN 0.112 nan 8.270 nan 0.000 0.529 121 Q N 0.607 120.478 119.800 0.119 0.000 2.369 121 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 121 Q C 1.112 177.130 176.000 0.029 0.000 0.963 121 Q CA 1.066 56.933 55.803 0.107 0.000 0.894 121 Q CB 0.428 29.217 28.738 0.085 0.000 0.965 121 Q HN 0.283 nan 8.270 nan 0.000 0.475 122 A N -1.271 121.562 122.820 0.021 0.000 2.545 122 A HA 0.104 4.424 4.320 -0.000 0.000 0.277 122 A C -0.879 176.727 177.584 0.036 0.000 1.301 122 A CA -0.470 51.514 52.037 -0.088 0.000 0.935 122 A CB -0.135 18.825 19.000 -0.066 0.000 1.093 122 A HN 0.547 nan 8.150 nan 0.000 0.519 123 W N 0.023 121.300 121.300 -0.039 0.000 4.849 123 W HA -0.181 4.479 4.660 0.000 0.000 0.358 123 W C -0.322 176.195 176.519 -0.004 0.000 1.331 123 W CA 0.497 57.809 57.345 -0.055 0.000 0.844 123 W CB -2.528 26.908 29.460 -0.040 0.000 2.434 123 W HN 0.559 nan 8.180 nan 0.000 1.458 124 E N -0.096 120.235 120.200 0.218 0.000 2.415 124 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 124 E C 0.817 177.531 176.600 0.191 0.000 0.995 124 E CA 0.863 57.363 56.400 0.167 0.000 0.915 124 E CB 0.460 30.317 29.700 0.261 0.000 0.951 124 E HN -0.047 nan 8.360 nan 0.000 0.449 125 T N 3.325 117.841 114.554 -0.063 0.000 2.900 125 T HA 0.529 4.878 4.350 -0.000 0.000 0.295 125 T C -0.638 173.958 174.700 -0.174 0.000 1.044 125 T CA -0.708 61.343 62.100 -0.081 0.000 0.995 125 T CB 0.909 69.793 68.868 0.027 0.000 1.072 125 T HN 0.190 nan 8.240 nan 0.000 0.473 126 I N 1.734 122.230 120.570 -0.123 0.000 2.465 126 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 126 I C -0.380 175.739 176.117 0.004 0.000 1.014 126 I CA -0.611 60.654 61.300 -0.057 0.000 1.093 126 I CB 1.552 39.494 38.000 -0.097 0.000 1.267 126 I HN 0.700 nan 8.210 nan 0.000 0.431 127 C N 5.838 125.167 119.300 0.049 0.000 2.382 127 C HA 0.605 5.065 4.460 -0.000 0.000 0.327 127 C C 0.239 175.233 174.990 0.007 0.000 1.250 127 C CA -0.839 58.194 59.018 0.025 0.000 1.707 127 C CB 1.247 28.993 27.740 0.009 0.000 2.272 127 C HN 0.664 nan 8.230 nan 0.000 0.506 128 K N 2.646 123.055 120.400 0.015 0.000 2.422 128 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 128 K C -2.892 173.722 176.600 0.023 0.000 0.933 128 K CA -1.412 54.882 56.287 0.012 0.000 0.798 128 K CB 2.019 34.526 32.500 0.012 0.000 1.238 128 K HN 0.316 nan 8.250 nan 0.000 0.428 129 P HA 0.152 nan 4.420 nan 0.000 0.272 129 P C -0.701 176.623 177.300 0.041 0.000 1.223 129 P CA -0.045 63.074 63.100 0.031 0.000 0.784 129 P CB 0.561 32.272 31.700 0.018 0.000 0.923 130 I N 1.216 121.826 120.570 0.067 0.000 2.530 130 I HA 0.372 4.541 4.170 -0.000 0.000 0.297 130 I C -0.599 175.568 176.117 0.083 0.000 1.011 130 I CA -0.981 60.362 61.300 0.072 0.000 1.107 130 I CB 2.143 40.217 38.000 0.123 0.000 1.285 130 I HN -0.045 nan 8.210 nan 0.000 0.436 131 V N 6.682 126.632 119.914 0.060 0.000 2.483 131 V HA 0.416 4.536 4.120 -0.000 0.000 0.297 131 V C -0.372 175.761 176.094 0.066 0.000 1.027 131 V CA -0.545 61.791 62.300 0.060 0.000 0.855 131 V CB 1.965 33.810 31.823 0.036 0.000 0.995 131 V HN 0.378 nan 8.190 nan 0.000 0.424 132 I N 3.882 124.508 120.570 0.094 0.000 2.330 132 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 132 I C 0.664 176.828 176.117 0.080 0.000 1.025 132 I CA -0.354 61.005 61.300 0.099 0.000 1.197 132 I CB 1.110 39.205 38.000 0.159 0.000 1.358 132 I HN 0.672 nan 8.210 nan 0.000 0.467 133 E N 3.789 124.029 120.200 0.067 0.000 2.397 133 E HA 0.060 4.410 4.350 -0.000 0.000 0.254 133 E C -0.424 176.226 176.600 0.083 0.000 1.231 133 E CA -0.566 55.873 56.400 0.064 0.000 0.954 133 E CB 0.796 30.527 29.700 0.051 0.000 1.024 133 E HN 0.405 nan 8.360 nan 0.000 0.481 134 D N 1.702 122.153 120.400 0.086 0.000 2.472 134 D HA -0.070 4.570 4.640 -0.000 0.000 0.237 134 D C -0.088 176.285 176.300 0.121 0.000 1.141 134 D CA 0.842 54.910 54.000 0.114 0.000 0.875 134 D CB 0.274 41.143 40.800 0.115 0.000 1.192 134 D HN 0.412 nan 8.370 nan 0.000 0.450 135 D N -0.572 119.923 120.400 0.159 0.000 3.041 135 D HA -0.159 4.481 4.640 -0.000 0.000 0.220 135 D C -0.347 176.041 176.300 0.147 0.000 1.157 135 D CA 0.369 54.456 54.000 0.144 0.000 0.876 135 D CB -0.991 39.860 40.800 0.086 0.000 1.107 135 D HN 0.093 nan 8.370 nan 0.000 0.422 136 V N 0.304 120.315 119.914 0.161 0.000 2.732 136 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 136 V C 0.276 176.537 176.094 0.280 0.000 1.060 136 V CA -0.311 62.097 62.300 0.180 0.000 1.038 136 V CB 1.614 33.523 31.823 0.142 0.000 1.003 136 V HN 0.241 nan 8.190 nan 0.000 0.481 137 W N 6.396 127.733 121.300 0.062 0.000 2.393 137 W HA 0.613 5.273 4.660 -0.000 0.000 0.315 137 W C -1.009 175.546 176.519 0.060 0.000 1.009 137 W CA -1.784 55.602 57.345 0.069 0.000 1.313 137 W CB 0.668 30.162 29.460 0.056 0.000 1.269 137 W HN 0.379 nan 8.180 nan 0.000 0.420 138 I N 6.727 127.449 120.570 0.253 0.000 2.315 138 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 138 I C 1.359 177.486 176.117 0.017 0.000 1.006 138 I CA -0.398 60.917 61.300 0.025 0.000 1.265 138 I CB 0.703 38.769 38.000 0.110 0.000 1.387 138 I HN 0.557 nan 8.210 nan 0.000 0.475 139 G N 4.168 112.818 108.800 -0.249 0.000 2.570 139 G HA2 0.417 4.377 3.960 -0.000 0.000 0.276 139 G HA3 0.417 4.377 3.960 -0.000 0.000 0.276 139 G C 0.222 175.152 174.900 0.049 0.000 1.346 139 G CA -0.328 44.707 45.100 -0.108 0.000 1.034 139 G HN 0.722 nan 8.290 nan 0.000 0.512 140 G N -2.111 106.733 108.800 0.074 0.000 2.476 140 G HA2 0.361 4.321 3.960 -0.000 0.000 0.286 140 G HA3 0.361 4.321 3.960 -0.000 0.000 0.286 140 G C 0.393 175.316 174.900 0.039 0.000 1.177 140 G CA 0.139 45.289 45.100 0.084 0.000 0.870 140 G HN 0.866 nan 8.290 nan 0.000 0.528 141 N N -1.627 117.099 118.700 0.044 0.000 2.714 141 N HA -0.194 4.545 4.740 -0.000 0.000 0.250 141 N C 0.043 175.549 175.510 -0.007 0.000 1.117 141 N CA 0.811 53.876 53.050 0.024 0.000 0.719 141 N CB -1.030 37.471 38.487 0.023 0.000 1.081 141 N HN 0.354 nan 8.380 nan 0.000 0.557 142 V N 0.297 120.198 119.914 -0.022 0.000 2.607 142 V HA 0.392 4.512 4.120 -0.000 0.000 0.289 142 V C 0.705 176.722 176.094 -0.127 0.000 1.053 142 V CA -0.633 61.623 62.300 -0.074 0.000 0.996 142 V CB 1.850 33.617 31.823 -0.092 0.000 0.995 142 V HN -0.010 nan 8.190 nan 0.000 0.476 143 V N 6.247 126.064 119.914 -0.161 0.000 2.398 143 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 143 V C -0.221 175.690 176.094 -0.306 0.000 1.026 143 V CA -0.339 61.801 62.300 -0.267 0.000 0.868 143 V CB 1.475 33.208 31.823 -0.150 0.000 0.982 143 V HN 0.643 nan 8.190 nan 0.000 0.443 144 I N 5.335 125.625 120.570 -0.466 0.000 2.355 144 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 144 I C 0.372 176.290 176.117 -0.331 0.000 0.999 144 I CA -0.134 60.905 61.300 -0.436 0.000 1.163 144 I CB 1.211 38.778 38.000 -0.722 0.000 1.316 144 I HN 0.546 nan 8.210 nan 0.000 0.454 145 N N 4.564 123.166 118.700 -0.164 0.000 2.405 145 N HA 0.194 4.934 4.740 -0.000 0.000 0.269 145 N C -0.400 175.094 175.510 -0.027 0.000 1.249 145 N CA -0.531 52.495 53.050 -0.041 0.000 0.974 145 N CB 0.690 39.186 38.487 0.015 0.000 1.204 145 N HN 0.582 nan 8.380 nan 0.000 0.565 146 Q N -0.952 118.863 119.800 0.026 0.000 2.392 146 Q HA 0.297 4.637 4.340 -0.000 0.000 0.262 146 Q C 0.563 176.567 176.000 0.007 0.000 1.003 146 Q CA 0.110 55.929 55.803 0.027 0.000 0.888 146 Q CB 0.238 28.996 28.738 0.034 0.000 1.260 146 Q HN 0.775 nan 8.270 nan 0.000 0.435 147 G N 1.011 109.817 108.800 0.010 0.000 2.160 147 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 147 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 147 G C -0.112 174.786 174.900 -0.004 0.000 1.008 147 G CA 0.100 45.203 45.100 0.005 0.000 0.724 147 G HN 0.544 nan 8.290 nan 0.000 0.514 148 V N 0.250 120.154 119.914 -0.016 0.000 2.716 148 V HA 0.752 4.872 4.120 -0.000 0.000 0.304 148 V C 0.632 176.714 176.094 -0.020 0.000 1.053 148 V CA 0.082 62.364 62.300 -0.030 0.000 0.984 148 V CB 1.917 33.700 31.823 -0.065 0.000 1.021 148 V HN 0.288 nan 8.190 nan 0.000 0.467 149 T N 5.096 119.640 114.554 -0.017 0.000 2.824 149 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 149 T C -0.561 174.133 174.700 -0.010 0.000 0.993 149 T CA -0.262 61.836 62.100 -0.004 0.000 0.967 149 T CB 0.996 69.866 68.868 0.003 0.000 0.960 149 T HN 0.309 nan 8.240 nan 0.000 0.441 150 I N 2.928 123.498 120.570 0.000 0.000 2.321 150 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 150 I C 1.206 177.334 176.117 0.019 0.000 0.998 150 I CA -0.552 60.748 61.300 0.000 0.000 1.227 150 I CB 0.990 38.990 38.000 0.001 0.000 1.368 150 I HN 0.708 nan 8.210 nan 0.000 0.466 151 G N 4.500 113.308 108.800 0.014 0.000 2.544 151 G HA2 0.373 4.333 3.960 -0.000 0.000 0.242 151 G HA3 0.373 4.333 3.960 -0.000 0.000 0.242 151 G C 0.323 175.244 174.900 0.034 0.000 1.247 151 G CA -0.344 44.769 45.100 0.021 0.000 0.840 151 G HN 0.826 nan 8.290 nan 0.000 0.578 152 A N 1.551 124.393 122.820 0.038 0.000 2.531 152 A HA 0.426 4.746 4.320 -0.000 0.000 0.236 152 A C 1.232 178.846 177.584 0.050 0.000 1.062 152 A CA 0.322 52.389 52.037 0.049 0.000 0.760 152 A CB -0.156 18.870 19.000 0.044 0.000 0.995 152 A HN 1.168 nan 8.150 nan 0.000 0.501 153 R N 0.211 120.750 120.500 0.065 0.000 3.525 153 R HA -0.127 4.213 4.340 -0.000 0.000 0.276 153 R C -0.191 176.150 176.300 0.068 0.000 1.116 153 R CA 0.884 57.025 56.100 0.068 0.000 0.745 153 R CB -2.565 27.763 30.300 0.047 0.000 1.185 153 R HN 0.527 nan 8.270 nan 0.000 0.454 154 S N -0.319 115.423 115.700 0.071 0.000 2.578 154 S HA 0.691 5.161 4.470 -0.000 0.000 0.301 154 S C -0.024 174.611 174.600 0.059 0.000 1.091 154 S CA -0.776 57.453 58.200 0.049 0.000 1.032 154 S CB 2.454 65.668 63.200 0.023 0.000 1.064 154 S HN 0.128 nan 8.310 nan 0.000 0.508 155 V N 2.611 122.529 119.914 0.008 0.000 2.448 155 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 155 V C -0.611 175.382 176.094 -0.167 0.000 1.025 155 V CA -0.724 61.530 62.300 -0.077 0.000 0.859 155 V CB 1.645 33.409 31.823 -0.098 0.000 0.988 155 V HN 0.642 nan 8.190 nan 0.000 0.431 156 V N 4.257 124.030 119.914 -0.235 0.000 2.347 156 V HA 0.625 4.745 4.120 -0.000 0.000 0.280 156 V C 0.800 176.706 176.094 -0.314 0.000 1.021 156 V CA -0.550 61.617 62.300 -0.222 0.000 0.847 156 V CB 1.333 33.060 31.823 -0.159 0.000 0.990 156 V HN 1.038 nan 8.190 nan 0.000 0.444 157 A N 4.448 127.114 122.820 -0.256 0.000 2.507 157 A HA 0.591 4.911 4.320 -0.000 0.000 0.235 157 A C 0.968 178.444 177.584 -0.181 0.000 1.070 157 A CA 0.404 52.295 52.037 -0.243 0.000 0.768 157 A CB 0.155 19.058 19.000 -0.162 0.000 1.011 157 A HN 1.468 nan 8.150 nan 0.000 0.502 158 A N 1.428 124.157 122.820 -0.152 0.000 2.561 158 A HA 0.359 4.679 4.320 -0.000 0.000 0.234 158 A C 1.029 178.577 177.584 -0.061 0.000 1.055 158 A CA 0.869 52.857 52.037 -0.082 0.000 0.756 158 A CB -0.582 18.396 19.000 -0.037 0.000 0.986 158 A HN 1.971 nan 8.150 nan 0.000 0.505 159 N N -0.018 118.656 118.700 -0.044 0.000 2.782 159 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 159 N C -0.036 175.447 175.510 -0.046 0.000 1.101 159 N CA 1.207 54.237 53.050 -0.034 0.000 0.764 159 N CB -1.573 36.902 38.487 -0.020 0.000 1.122 159 N HN 0.662 nan 8.380 nan 0.000 0.561 160 S N -0.675 114.984 115.700 -0.067 0.000 2.603 160 S HA 0.509 4.979 4.470 -0.000 0.000 0.268 160 S C 0.075 174.631 174.600 -0.073 0.000 1.317 160 S CA -0.092 58.065 58.200 -0.072 0.000 1.012 160 S CB 1.779 64.923 63.200 -0.093 0.000 0.926 160 S HN 0.540 nan 8.310 nan 0.000 0.539 161 V N 1.762 121.638 119.914 -0.064 0.000 2.407 161 V HA 0.649 4.769 4.120 -0.000 0.000 0.291 161 V C -0.925 175.126 176.094 -0.072 0.000 1.018 161 V CA -0.597 61.663 62.300 -0.066 0.000 0.842 161 V CB 1.325 33.129 31.823 -0.032 0.000 0.996 161 V HN 0.499 nan 8.190 nan 0.000 0.426 162 V N 6.463 126.316 119.914 -0.101 0.000 2.318 162 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 162 V C 0.922 176.969 176.094 -0.079 0.000 1.030 162 V CA -0.001 62.241 62.300 -0.095 0.000 0.844 162 V CB 0.398 32.143 31.823 -0.129 0.000 1.015 162 V HN 1.008 nan 8.190 nan 0.000 0.460 163 N N 3.100 121.770 118.700 -0.050 0.000 2.392 163 N HA 0.073 4.813 4.740 -0.000 0.000 0.177 163 N C 0.517 176.009 175.510 -0.030 0.000 1.066 163 N CA -0.001 53.029 53.050 -0.032 0.000 0.895 163 N CB 0.479 38.956 38.487 -0.017 0.000 0.988 163 N HN 0.863 nan 8.380 nan 0.000 0.457 164 Q N -0.296 119.483 119.800 -0.035 0.000 2.615 164 Q HA 0.337 4.677 4.340 -0.000 0.000 0.298 164 Q C -1.755 174.225 176.000 -0.032 0.000 1.023 164 Q CA -1.012 54.775 55.803 -0.027 0.000 0.768 164 Q CB 0.998 29.725 28.738 -0.018 0.000 1.500 164 Q HN -0.173 nan 8.270 nan 0.000 0.441 165 D N 0.567 120.953 120.400 -0.023 0.000 2.443 165 D HA 0.149 4.789 4.640 -0.000 0.000 0.234 165 D C -0.598 175.688 176.300 -0.024 0.000 1.172 165 D CA 0.239 54.226 54.000 -0.022 0.000 0.878 165 D CB 0.919 41.712 40.800 -0.012 0.000 1.204 165 D HN 0.280 nan 8.370 nan 0.000 0.453 166 V N 4.297 124.196 119.914 -0.024 0.000 2.357 166 V HA 0.250 4.370 4.120 -0.000 0.000 0.284 166 V C -1.923 174.164 176.094 -0.012 0.000 1.018 166 V CA -1.484 60.802 62.300 -0.024 0.000 0.841 166 V CB 1.609 33.412 31.823 -0.032 0.000 0.991 166 V HN 0.470 nan 8.190 nan 0.000 0.437 167 P HA 0.225 nan 4.420 nan 0.000 0.270 167 P C -2.671 174.630 177.300 0.002 0.000 1.223 167 P CA -1.382 61.717 63.100 -0.003 0.000 0.785 167 P CB -0.020 31.678 31.700 -0.003 0.000 0.923 168 P HA -0.040 nan 4.420 nan 0.000 0.270 168 P C -0.113 177.195 177.300 0.014 0.000 1.223 168 P CA 0.468 63.577 63.100 0.014 0.000 0.785 168 P CB 0.124 31.834 31.700 0.016 0.000 0.923 169 D N -1.564 118.848 120.400 0.020 0.000 2.772 169 D HA -0.099 4.540 4.640 -0.000 0.000 0.233 169 D C -0.627 175.682 176.300 0.015 0.000 1.143 169 D CA 1.175 55.187 54.000 0.020 0.000 0.700 169 D CB -1.770 39.039 40.800 0.016 0.000 1.076 169 D HN 0.401 nan 8.370 nan 0.000 0.430 170 T N 0.451 115.012 114.554 0.011 0.000 2.912 170 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 170 T C -0.311 174.382 174.700 -0.011 0.000 1.052 170 T CA -0.727 61.372 62.100 -0.000 0.000 0.996 170 T CB 2.524 71.388 68.868 -0.006 0.000 1.070 170 T HN 0.098 nan 8.240 nan 0.000 0.465 171 L N 4.783 125.994 121.223 -0.020 0.000 2.275 171 L HA 0.768 5.108 4.340 -0.000 0.000 0.288 171 L C -0.395 176.443 176.870 -0.053 0.000 1.046 171 L CA -0.352 54.461 54.840 -0.046 0.000 0.805 171 L CB 0.612 42.644 42.059 -0.044 0.000 1.193 171 L HN 0.590 nan 8.230 nan 0.000 0.426 172 V N 2.087 121.958 119.914 -0.072 0.000 3.001 172 V HA 1.110 5.230 4.120 -0.000 0.000 0.314 172 V C -0.116 175.927 176.094 -0.085 0.000 1.099 172 V CA 0.005 62.265 62.300 -0.067 0.000 0.989 172 V CB 1.327 33.115 31.823 -0.059 0.000 1.040 172 V HN 0.987 nan 8.190 nan 0.000 0.434 173 G N -0.628 108.130 108.800 -0.070 0.000 2.698 173 G HA2 0.871 4.830 3.960 -0.000 0.000 0.293 173 G HA3 0.871 4.830 3.960 -0.000 0.000 0.293 173 G C -0.189 174.677 174.900 -0.056 0.000 1.437 173 G CA 0.161 45.217 45.100 -0.073 0.000 0.852 173 G HN 2.354 nan 8.290 nan 0.000 0.499 174 G N -1.087 107.681 108.800 -0.054 0.000 2.631 174 G HA2 0.389 4.349 3.960 -0.000 0.000 0.504 174 G HA3 0.389 4.349 3.960 -0.000 0.000 0.504 174 G C -0.473 174.404 174.900 -0.039 0.000 1.306 174 G CA -0.014 45.062 45.100 -0.040 0.000 0.897 174 G HN 1.492 nan 8.290 nan 0.000 0.520 175 T N 2.719 117.256 114.554 -0.028 0.000 2.985 175 T HA 0.612 4.962 4.350 -0.000 0.000 0.315 175 T C -2.106 172.585 174.700 -0.016 0.000 1.001 175 T CA -0.427 61.659 62.100 -0.023 0.000 1.016 175 T CB 1.631 70.489 68.868 -0.016 0.000 0.993 175 T HN 0.654 nan 8.240 nan 0.000 0.454 176 P HA 0.551 nan 4.420 nan 0.000 0.274 176 P C -0.399 176.883 177.300 -0.030 0.000 1.237 176 P CA -0.666 62.421 63.100 -0.022 0.000 0.793 176 P CB 0.398 32.088 31.700 -0.018 0.000 0.977 177 A N 2.068 124.864 122.820 -0.040 0.000 2.498 177 A HA 0.412 4.732 4.320 -0.000 0.000 0.239 177 A C 0.495 178.057 177.584 -0.037 0.000 1.068 177 A CA 0.054 52.063 52.037 -0.046 0.000 0.766 177 A CB -0.146 18.818 19.000 -0.060 0.000 1.003 177 A HN 0.695 nan 8.150 nan 0.000 0.497 178 R N 1.300 121.778 120.500 -0.037 0.000 2.867 178 R HA 0.719 5.059 4.340 -0.000 0.000 0.268 178 R C -1.343 174.938 176.300 -0.032 0.000 1.014 178 R CA -0.936 55.146 56.100 -0.030 0.000 0.946 178 R CB 1.036 31.322 30.300 -0.024 0.000 1.208 178 R HN 0.460 nan 8.270 nan 0.000 0.477 179 I N 3.103 123.657 120.570 -0.026 0.000 2.452 179 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 179 I C 0.820 176.923 176.117 -0.023 0.000 1.079 179 I CA -0.192 61.093 61.300 -0.025 0.000 1.387 179 I CB 0.832 38.821 38.000 -0.018 0.000 1.404 179 I HN 0.588 nan 8.210 nan 0.000 0.522 180 L N 5.750 126.956 121.223 -0.027 0.000 2.286 180 L HA 0.304 4.643 4.340 -0.000 0.000 0.203 180 L C 0.958 177.817 176.870 -0.018 0.000 1.068 180 L CA 0.281 55.106 54.840 -0.025 0.000 0.811 180 L CB -0.006 42.033 42.059 -0.033 0.000 0.989 180 L HN 0.578 nan 8.230 nan 0.000 0.467 181 R N -0.459 120.031 120.500 -0.017 0.000 2.663 181 R HA 0.301 4.640 4.340 -0.000 0.000 0.267 181 R C -1.331 174.965 176.300 -0.006 0.000 1.038 181 R CA -0.401 55.693 56.100 -0.010 0.000 0.886 181 R CB 1.965 32.261 30.300 -0.007 0.000 1.249 181 R HN -0.084 nan 8.270 nan 0.000 0.463 182 S N 3.044 118.743 115.700 -0.002 0.000 2.513 182 S HA 0.318 4.788 4.470 -0.000 0.000 0.276 182 S C 0.714 175.318 174.600 0.007 0.000 1.254 182 S CA -0.679 57.522 58.200 0.002 0.000 1.053 182 S CB 0.738 63.939 63.200 0.002 0.000 0.958 182 S HN 0.568 nan 8.310 nan 0.000 0.491 183 L N 3.270 124.499 121.223 0.011 0.000 2.607 183 L HA 0.337 4.676 4.340 -0.000 0.000 0.228 183 L C 1.152 178.032 176.870 0.017 0.000 1.123 183 L CA -0.119 54.732 54.840 0.019 0.000 0.890 183 L CB -0.252 41.824 42.059 0.029 0.000 1.103 183 L HN 0.577 nan 8.230 nan 0.000 0.468 184 K N 1.180 121.587 120.400 0.012 0.000 2.355 184 K HA 0.011 4.331 4.320 -0.000 0.000 0.270 184 K C 0.085 176.690 176.600 0.009 0.000 1.003 184 K CA -0.184 56.109 56.287 0.010 0.000 0.957 184 K CB 0.751 33.255 32.500 0.008 0.000 0.939 184 K HN -0.089 nan 8.250 nan 0.000 0.482 185 D N 0.000 120.404 120.400 0.007 0.000 6.856 185 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 185 D CA 0.000 54.003 54.000 0.005 0.000 0.868 185 D CB 0.000 40.802 40.800 0.003 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683