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 1ko5_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKGHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK KG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.640 174.700 -0.100 0.000 1.109 3 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 3 T CB 0.000 68.912 68.868 0.074 0.000 0.612 4 T N 4.035 118.538 114.554 -0.085 0.000 2.870 4 T HA 0.330 4.678 4.350 -0.003 0.000 0.300 4 T C -0.185 174.266 174.700 -0.415 0.000 0.989 4 T CA -0.016 61.939 62.100 -0.242 0.000 1.139 4 T CB 0.292 68.974 68.868 -0.310 0.000 0.920 4 T HN 0.194 nan 8.240 nan 0.000 0.537 5 N N 2.159 120.632 118.700 -0.378 0.000 2.589 5 N HA 0.118 4.856 4.740 -0.003 0.000 0.232 5 N C 0.550 175.872 175.510 -0.313 0.000 1.015 5 N CA -0.267 52.560 53.050 -0.373 0.000 0.931 5 N CB 0.394 38.571 38.487 -0.516 0.000 1.150 5 N HN 0.574 nan 8.380 nan 0.000 0.512 6 H N 0.675 119.694 119.070 -0.085 0.000 2.561 6 H HA 0.031 4.586 4.556 -0.002 0.000 0.278 6 H C 0.388 175.724 175.328 0.014 0.000 1.014 6 H CA 0.829 56.864 56.048 -0.022 0.000 1.211 6 H CB 0.623 30.380 29.762 -0.009 0.000 1.365 6 H HN 0.536 nan 8.280 nan 0.000 0.594 7 D N -0.391 120.042 120.400 0.055 0.000 2.339 7 D HA 0.005 4.644 4.640 -0.003 0.000 0.217 7 D C 0.010 176.457 176.300 0.246 0.000 1.050 7 D CA 0.321 54.388 54.000 0.111 0.000 0.856 7 D CB 0.327 41.170 40.800 0.072 0.000 0.922 7 D HN 0.578 nan 8.370 nan 0.000 0.518 8 H N -0.811 118.278 119.070 0.031 0.000 2.479 8 H HA 0.375 4.930 4.556 -0.001 0.000 0.335 8 H C -0.643 174.701 175.328 0.027 0.000 1.142 8 H CA -0.604 55.456 56.048 0.019 0.000 1.234 8 H CB 1.660 31.399 29.762 -0.038 0.000 1.503 8 H HN -0.043 nan 8.280 nan 0.000 0.510 9 H N 1.003 120.081 119.070 0.013 0.000 2.747 9 H HA 0.442 4.996 4.556 -0.003 0.000 0.371 9 H C -1.147 174.011 175.328 -0.285 0.000 1.161 9 H CA -0.576 55.365 56.048 -0.179 0.000 1.167 9 H CB 1.217 30.828 29.762 -0.251 0.000 1.732 9 H HN 0.419 nan 8.280 nan 0.000 0.544 10 I N 3.449 123.631 120.570 -0.647 0.000 2.433 10 I HA 0.245 4.414 4.170 -0.003 0.000 0.292 10 I C -1.178 174.573 176.117 -0.610 0.000 1.001 10 I CA -0.582 60.445 61.300 -0.456 0.000 1.119 10 I CB 1.374 39.150 38.000 -0.373 0.000 1.289 10 I HN 0.500 nan 8.210 nan 0.000 0.438 11 Y N 4.786 125.045 120.300 -0.067 0.000 2.326 11 Y HA 0.466 5.014 4.550 -0.004 0.000 0.331 11 Y C -0.266 175.567 175.900 -0.113 0.000 0.962 11 Y CA -1.041 57.026 58.100 -0.055 0.000 1.167 11 Y CB 1.785 40.268 38.460 0.038 0.000 1.148 11 Y HN 0.156 nan 8.280 nan 0.000 0.463 12 V N 5.498 125.357 119.914 -0.092 0.000 2.353 12 V HA 0.131 4.250 4.120 -0.003 0.000 0.264 12 V C 0.030 176.185 176.094 0.102 0.000 1.049 12 V CA -0.627 61.620 62.300 -0.088 0.000 0.896 12 V CB 0.437 32.086 31.823 -0.290 0.000 1.025 12 V HN 0.563 nan 8.190 nan 0.000 0.475 13 L N 7.328 128.612 121.223 0.102 0.000 2.433 13 L HA 0.360 4.698 4.340 -0.003 0.000 0.275 13 L C 0.128 177.092 176.870 0.158 0.000 1.128 13 L CA 0.814 55.738 54.840 0.140 0.000 0.875 13 L CB 0.456 42.583 42.059 0.113 0.000 1.171 13 L HN 0.778 nan 8.230 nan 0.000 0.463 14 M N 2.180 121.907 119.600 0.210 0.000 2.761 14 M HA 0.979 5.457 4.480 -0.003 0.000 0.305 14 M C -0.031 176.395 176.300 0.210 0.000 1.235 14 M CA -0.509 54.903 55.300 0.186 0.000 0.850 14 M CB 2.793 35.496 32.600 0.172 0.000 1.744 14 M HN 0.457 nan 8.290 nan 0.000 0.480 15 G N 0.228 109.108 108.800 0.133 0.000 2.347 15 G HA2 0.333 4.291 3.960 -0.003 0.000 0.321 15 G HA3 0.333 4.291 3.960 -0.003 0.000 0.321 15 G C -1.016 173.921 174.900 0.063 0.000 1.412 15 G CA -0.533 44.667 45.100 0.166 0.000 0.990 15 G HN 1.611 nan 8.290 nan 0.000 0.637 16 V N -0.966 118.950 119.914 0.004 0.000 3.376 16 V HA 0.731 4.850 4.120 -0.003 0.000 0.303 16 V C 1.357 177.477 176.094 0.044 0.000 1.100 16 V CA 0.451 62.732 62.300 -0.031 0.000 1.126 16 V CB 1.217 32.932 31.823 -0.180 0.000 1.085 16 V HN 1.931 nan 8.190 nan 0.000 0.480 17 S N 1.714 117.451 115.700 0.061 0.000 2.563 17 S HA 0.408 4.876 4.470 -0.003 0.000 0.294 17 S C 1.308 175.957 174.600 0.082 0.000 1.279 17 S CA 0.856 59.100 58.200 0.074 0.000 1.069 17 S CB -0.579 62.670 63.200 0.080 0.000 0.828 17 S HN 2.700 nan 8.310 nan 0.000 0.497 18 G N 2.768 111.606 108.800 0.063 0.000 2.157 18 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.248 18 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.248 18 G C 0.714 175.643 174.900 0.049 0.000 0.979 18 G CA 0.735 45.866 45.100 0.050 0.000 0.650 18 G HN 1.376 nan 8.290 nan 0.000 0.529 19 S N -0.862 114.874 115.700 0.061 0.000 2.548 19 S HA 0.461 4.929 4.470 -0.003 0.000 0.215 19 S C 1.964 176.593 174.600 0.048 0.000 0.976 19 S CA 1.236 59.473 58.200 0.062 0.000 0.908 19 S CB 0.600 63.849 63.200 0.082 0.000 0.781 19 S HN 2.297 nan 8.310 nan 0.000 0.519 20 G N 1.450 110.278 108.800 0.046 0.000 2.168 20 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.197 20 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.197 20 G C 0.729 175.663 174.900 0.057 0.000 0.997 20 G CA 0.148 45.272 45.100 0.041 0.000 0.658 20 G HN 0.445 nan 8.290 nan 0.000 0.513 21 K N 0.793 121.236 120.400 0.073 0.000 2.001 21 K HA -0.118 4.201 4.320 -0.003 0.000 0.214 21 K C 2.626 179.291 176.600 0.108 0.000 1.050 21 K CA 1.963 58.305 56.287 0.090 0.000 0.934 21 K CB -0.345 32.209 32.500 0.090 0.000 0.718 21 K HN 0.343 nan 8.250 nan 0.000 0.443 22 S N 0.883 116.644 115.700 0.102 0.000 2.368 22 S HA -0.143 4.325 4.470 -0.003 0.000 0.225 22 S C 2.189 176.846 174.600 0.096 0.000 1.030 22 S CA 1.201 59.483 58.200 0.136 0.000 0.999 22 S CB -0.299 62.969 63.200 0.112 0.000 0.844 22 S HN 0.454 nan 8.310 nan 0.000 0.459 23 A N 1.454 124.306 122.820 0.053 0.000 1.855 23 A HA -0.032 4.287 4.320 -0.003 0.000 0.215 23 A C 2.387 179.982 177.584 0.019 0.000 1.191 23 A CA 1.596 53.644 52.037 0.019 0.000 0.613 23 A CB -1.101 17.904 19.000 0.009 0.000 0.829 23 A HN 0.313 nan 8.150 nan 0.000 0.442 24 V N 0.067 120.003 119.914 0.037 0.000 2.255 24 V HA -0.298 3.820 4.120 -0.003 0.000 0.247 24 V C 3.093 179.220 176.094 0.055 0.000 1.051 24 V CA 2.215 64.536 62.300 0.035 0.000 1.018 24 V CB -1.392 30.456 31.823 0.040 0.000 0.641 24 V HN 0.632 nan 8.190 nan 0.000 0.445 25 A N -0.498 122.393 122.820 0.118 0.000 1.908 25 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 25 A C 2.475 180.126 177.584 0.112 0.000 1.181 25 A CA 2.347 54.516 52.037 0.220 0.000 0.627 25 A CB -0.783 18.461 19.000 0.406 0.000 0.818 25 A HN 0.520 nan 8.150 nan 0.000 0.445 26 S N -0.471 115.204 115.700 -0.042 0.000 2.359 26 S HA -0.156 4.312 4.470 -0.003 0.000 0.224 26 S C 1.990 176.485 174.600 -0.175 0.000 1.035 26 S CA 1.468 59.485 58.200 -0.304 0.000 1.018 26 S CB -0.267 62.807 63.200 -0.211 0.000 0.876 26 S HN 0.587 nan 8.310 nan 0.000 0.448 27 E N 0.679 120.835 120.200 -0.074 0.000 2.072 27 E HA -0.007 4.342 4.350 -0.003 0.000 0.190 27 E C 2.285 178.884 176.600 -0.002 0.000 0.982 27 E CA 0.583 56.967 56.400 -0.027 0.000 0.803 27 E CB -0.435 29.254 29.700 -0.017 0.000 0.755 27 E HN 0.307 nan 8.360 nan 0.000 0.453 28 V N 1.431 121.342 119.914 -0.005 0.000 2.490 28 V HA -0.232 3.887 4.120 -0.003 0.000 0.250 28 V C 2.345 178.432 176.094 -0.013 0.000 1.061 28 V CA 1.759 64.054 62.300 -0.009 0.000 1.064 28 V CB -0.707 31.116 31.823 0.000 0.000 0.670 28 V HN 0.226 nan 8.190 nan 0.000 0.461 29 A N -1.380 121.442 122.820 0.004 0.000 1.970 29 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 29 A C 2.199 179.752 177.584 -0.052 0.000 1.170 29 A CA 1.388 53.430 52.037 0.010 0.000 0.645 29 A CB -0.750 18.283 19.000 0.055 0.000 0.816 29 A HN 0.693 nan 8.150 nan 0.000 0.447 30 H N -0.089 118.878 119.070 -0.172 0.000 2.270 30 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 30 H C 2.005 177.140 175.328 -0.322 0.000 1.077 30 H CA 2.026 57.948 56.048 -0.211 0.000 1.294 30 H CB -0.059 29.602 29.762 -0.168 0.000 1.371 30 H HN 0.574 nan 8.280 nan 0.000 0.491 31 Q N 0.029 119.649 119.800 -0.300 0.000 2.226 31 Q HA -0.067 4.271 4.340 -0.003 0.000 0.204 31 Q C 2.237 178.014 176.000 -0.372 0.000 0.975 31 Q CA 0.919 56.505 55.803 -0.360 0.000 0.866 31 Q CB 0.256 28.908 28.738 -0.143 0.000 0.915 31 Q HN 0.521 nan 8.270 nan 0.000 0.440 32 L N -1.183 119.874 121.223 -0.277 0.000 2.616 32 L HA 0.129 4.467 4.340 -0.003 0.000 0.229 32 L C -0.413 176.428 176.870 -0.049 0.000 1.110 32 L CA -0.080 54.686 54.840 -0.124 0.000 0.884 32 L CB -0.040 41.994 42.059 -0.041 0.000 1.115 32 L HN 0.325 nan 8.230 nan 0.000 0.481 33 H N -0.683 118.356 119.070 -0.051 0.000 2.770 33 H HA -0.132 4.421 4.556 -0.004 0.000 0.309 33 H C 0.342 175.669 175.328 -0.002 0.000 1.206 33 H CA 0.330 56.358 56.048 -0.032 0.000 1.147 33 H CB -1.395 28.341 29.762 -0.044 0.000 1.422 33 H HN 0.473 nan 8.280 nan 0.000 0.420 34 A N 0.287 123.147 122.820 0.068 0.000 2.294 34 A HA 0.855 5.173 4.320 -0.003 0.000 0.330 34 A C 0.633 178.284 177.584 0.111 0.000 1.133 34 A CA -0.163 51.923 52.037 0.083 0.000 0.836 34 A CB 0.925 19.977 19.000 0.086 0.000 1.190 34 A HN 0.701 nan 8.150 nan 0.000 0.492 35 A N 0.160 123.040 122.820 0.100 0.000 2.407 35 A HA 0.560 4.878 4.320 -0.003 0.000 0.248 35 A C -0.606 177.098 177.584 0.199 0.000 1.082 35 A CA 0.148 52.257 52.037 0.121 0.000 0.785 35 A CB -0.181 18.854 19.000 0.059 0.000 1.020 35 A HN 1.638 nan 8.150 nan 0.000 0.489 36 F N 2.074 122.043 119.950 0.031 0.000 2.607 36 F HA 0.567 5.092 4.527 -0.004 0.000 0.322 36 F C -1.560 174.259 175.800 0.032 0.000 1.176 36 F CA -0.881 57.137 58.000 0.030 0.000 0.977 36 F CB 1.542 40.565 39.000 0.038 0.000 1.242 36 F HN 0.537 nan 8.300 nan 0.000 0.465 37 L N 6.343 127.180 121.223 -0.644 0.000 2.381 37 L HA 0.487 4.826 4.340 -0.003 0.000 0.274 37 L C -1.253 175.137 176.870 -0.799 0.000 0.988 37 L CA -0.270 54.259 54.840 -0.518 0.000 0.824 37 L CB 1.365 43.286 42.059 -0.231 0.000 1.263 37 L HN 0.639 nan 8.230 nan 0.000 0.410 38 D N 3.225 123.175 120.400 -0.749 0.000 2.336 38 D HA 0.222 4.860 4.640 -0.003 0.000 0.249 38 D C 1.193 177.114 176.300 -0.631 0.000 1.213 38 D CA 0.512 54.056 54.000 -0.761 0.000 0.870 38 D CB 1.935 42.135 40.800 -1.000 0.000 1.076 38 D HN 0.791 nan 8.370 nan 0.000 0.483 39 G N 3.686 112.290 108.800 -0.327 0.000 2.462 39 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.220 39 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.220 39 G C 1.086 176.047 174.900 0.102 0.000 1.121 39 G CA 0.339 45.393 45.100 -0.076 0.000 0.758 39 G HN 0.495 nan 8.290 nan 0.000 0.559 40 D N 0.443 120.791 120.400 -0.086 0.000 2.265 40 D HA -0.081 4.558 4.640 -0.003 0.000 0.208 40 D C 1.817 178.262 176.300 0.241 0.000 0.977 40 D CA 0.501 54.537 54.000 0.060 0.000 0.871 40 D CB -0.401 40.427 40.800 0.046 0.000 0.925 40 D HN 0.583 nan 8.370 nan 0.000 0.485 41 F N -0.165 119.852 119.950 0.112 0.000 2.811 41 F HA 0.069 4.598 4.527 0.005 0.000 0.301 41 F C 1.823 177.679 175.800 0.093 0.000 1.151 41 F CA -0.360 57.692 58.000 0.087 0.000 1.412 41 F CB 0.308 39.345 39.000 0.062 0.000 1.113 41 F HN -0.073 nan 8.300 nan 0.000 0.579 42 L N -0.530 120.848 121.223 0.259 0.000 2.607 42 L HA 0.080 4.418 4.340 -0.003 0.000 0.228 42 L C 0.775 177.785 176.870 0.234 0.000 1.123 42 L CA 0.424 55.392 54.840 0.214 0.000 0.890 42 L CB -0.927 41.221 42.059 0.149 0.000 1.103 42 L HN 0.128 nan 8.230 nan 0.000 0.468 43 H N 1.904 121.092 119.070 0.197 0.000 3.034 43 H HA 0.069 4.623 4.556 -0.004 0.000 0.324 43 H C -1.724 173.643 175.328 0.065 0.000 1.015 43 H CA -1.076 54.996 56.048 0.039 0.000 1.429 43 H CB 0.375 30.023 29.762 -0.189 0.000 1.429 43 H HN 0.022 nan 8.280 nan 0.000 0.585 44 P HA 0.007 nan 4.420 nan 0.000 0.269 44 P C 1.134 178.485 177.300 0.085 0.000 1.217 44 P CA -0.171 63.001 63.100 0.120 0.000 0.783 44 P CB 0.906 32.669 31.700 0.106 0.000 0.898 45 R N 1.577 122.110 120.500 0.056 0.000 2.113 45 R HA -0.228 4.111 4.340 -0.003 0.000 0.244 45 R C 2.161 178.471 176.300 0.016 0.000 1.142 45 R CA 1.797 57.916 56.100 0.031 0.000 0.953 45 R CB -0.235 30.079 30.300 0.024 0.000 0.860 45 R HN 0.374 nan 8.270 nan 0.000 0.438 46 R N -0.158 120.355 120.500 0.022 0.000 2.159 46 R HA -0.207 4.131 4.340 -0.003 0.000 0.252 46 R C 1.915 178.208 176.300 -0.011 0.000 1.144 46 R CA 2.110 58.216 56.100 0.011 0.000 0.961 46 R CB -0.544 29.772 30.300 0.027 0.000 0.877 46 R HN 0.378 nan 8.270 nan 0.000 0.444 47 N N 0.117 118.809 118.700 -0.014 0.000 2.300 47 N HA -0.051 4.688 4.740 -0.003 0.000 0.179 47 N C 1.696 177.112 175.510 -0.157 0.000 1.016 47 N CA 0.819 53.812 53.050 -0.096 0.000 0.876 47 N CB -0.110 38.308 38.487 -0.115 0.000 0.979 47 N HN 0.137 nan 8.380 nan 0.000 0.432 48 I N 1.592 122.102 120.570 -0.101 0.000 2.394 48 I HA -0.132 4.036 4.170 -0.003 0.000 0.251 48 I C 1.883 177.957 176.117 -0.072 0.000 1.136 48 I CA 1.127 62.370 61.300 -0.094 0.000 1.425 48 I CB -0.767 37.211 38.000 -0.036 0.000 1.079 48 I HN 0.171 nan 8.210 nan 0.000 0.425 49 E N 0.737 120.907 120.200 -0.050 0.000 2.051 49 E HA -0.170 4.179 4.350 -0.003 0.000 0.189 49 E C 2.086 178.660 176.600 -0.044 0.000 0.979 49 E CA 0.541 56.919 56.400 -0.037 0.000 0.803 49 E CB -0.098 29.589 29.700 -0.021 0.000 0.761 49 E HN 0.416 nan 8.360 nan 0.000 0.451 50 K N 0.872 121.241 120.400 -0.051 0.000 2.000 50 K HA -0.167 4.152 4.320 -0.003 0.000 0.218 50 K C 2.312 178.873 176.600 -0.066 0.000 1.053 50 K CA 1.883 58.139 56.287 -0.053 0.000 0.946 50 K CB -0.135 32.330 32.500 -0.058 0.000 0.723 50 K HN -0.002 nan 8.250 nan 0.000 0.446 51 M N -0.021 119.518 119.600 -0.101 0.000 2.108 51 M HA -0.253 4.225 4.480 -0.003 0.000 0.257 51 M C 2.307 178.566 176.300 -0.069 0.000 1.071 51 M CA 1.881 57.117 55.300 -0.106 0.000 1.093 51 M CB -0.409 32.090 32.600 -0.168 0.000 1.345 51 M HN 0.384 nan 8.290 nan 0.000 0.403 52 A N 0.078 122.863 122.820 -0.058 0.000 1.908 52 A HA -0.165 4.154 4.320 -0.003 0.000 0.218 52 A C 2.098 179.665 177.584 -0.029 0.000 1.181 52 A CA 2.086 54.100 52.037 -0.038 0.000 0.627 52 A CB -0.912 18.069 19.000 -0.031 0.000 0.818 52 A HN 0.611 nan 8.150 nan 0.000 0.445 53 S N -1.137 114.546 115.700 -0.030 0.000 2.786 53 S HA 0.353 4.822 4.470 -0.003 0.000 0.223 53 S C 1.396 175.983 174.600 -0.022 0.000 0.956 53 S CA 1.005 59.191 58.200 -0.022 0.000 0.961 53 S CB -0.872 62.316 63.200 -0.020 0.000 0.784 53 S HN 1.942 nan 8.310 nan 0.000 0.519 54 G N 0.606 109.390 108.800 -0.026 0.000 2.196 54 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.268 54 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.268 54 G C -0.078 174.809 174.900 -0.023 0.000 0.975 54 G CA 0.479 45.566 45.100 -0.022 0.000 0.648 54 G HN 0.615 nan 8.290 nan 0.000 0.538 55 E N 1.289 121.473 120.200 -0.026 0.000 2.354 55 E HA 0.352 4.700 4.350 -0.003 0.000 0.269 55 E C -2.338 174.241 176.600 -0.034 0.000 1.036 55 E CA -1.267 55.119 56.400 -0.024 0.000 0.876 55 E CB 1.106 30.793 29.700 -0.022 0.000 1.009 55 E HN 0.251 nan 8.360 nan 0.000 0.416 56 P HA 0.243 nan 4.420 nan 0.000 0.296 56 P C 0.028 177.311 177.300 -0.029 0.000 1.306 56 P CA -0.475 62.607 63.100 -0.030 0.000 0.818 56 P CB 0.663 32.358 31.700 -0.009 0.000 0.969 57 L N 2.815 124.004 121.223 -0.056 0.000 2.517 57 L HA -0.001 4.338 4.340 -0.003 0.000 0.294 57 L C 1.145 178.022 176.870 0.011 0.000 1.264 57 L CA 0.623 55.438 54.840 -0.042 0.000 0.839 57 L CB -0.252 41.752 42.059 -0.092 0.000 1.098 57 L HN 0.593 nan 8.230 nan 0.000 0.525 58 N N -1.315 117.406 118.700 0.035 0.000 2.453 58 N HA 0.209 4.948 4.740 -0.003 0.000 0.290 58 N C -0.084 175.488 175.510 0.104 0.000 1.250 58 N CA -0.799 52.292 53.050 0.069 0.000 0.815 58 N CB 0.728 39.248 38.487 0.056 0.000 1.381 58 N HN 0.321 nan 8.380 nan 0.000 0.510 59 D N -0.566 119.921 120.400 0.145 0.000 2.221 59 D HA -0.144 4.495 4.640 -0.003 0.000 0.204 59 D C 0.480 176.878 176.300 0.163 0.000 0.982 59 D CA 1.163 55.285 54.000 0.205 0.000 0.857 59 D CB -0.124 40.836 40.800 0.265 0.000 0.934 59 D HN 0.562 nan 8.370 nan 0.000 0.475 60 D N 0.503 120.971 120.400 0.115 0.000 2.183 60 D HA -0.099 4.539 4.640 -0.003 0.000 0.203 60 D C 1.216 177.571 176.300 0.092 0.000 0.969 60 D CA 0.722 54.778 54.000 0.094 0.000 0.842 60 D CB 0.032 40.872 40.800 0.066 0.000 0.957 60 D HN 0.266 nan 8.370 nan 0.000 0.484 61 D N 0.704 121.158 120.400 0.090 0.000 2.194 61 D HA -0.035 4.603 4.640 -0.003 0.000 0.204 61 D C 2.069 178.466 176.300 0.161 0.000 0.964 61 D CA 0.376 54.433 54.000 0.095 0.000 0.846 61 D CB -0.110 40.722 40.800 0.054 0.000 0.962 61 D HN 0.192 nan 8.370 nan 0.000 0.490 62 R N 0.772 121.378 120.500 0.176 0.000 2.115 62 R HA -0.056 4.282 4.340 -0.003 0.000 0.226 62 R C 2.161 178.577 176.300 0.195 0.000 1.100 62 R CA 0.743 57.023 56.100 0.300 0.000 0.980 62 R CB -0.035 30.331 30.300 0.111 0.000 0.875 62 R HN 0.138 nan 8.270 nan 0.000 0.445 63 K N 1.435 121.901 120.400 0.111 0.000 2.020 63 K HA -0.130 4.188 4.320 -0.003 0.000 0.212 63 K C -0.898 175.720 176.600 0.031 0.000 1.050 63 K CA 1.573 57.892 56.287 0.053 0.000 0.929 63 K CB -0.722 31.831 32.500 0.088 0.000 0.714 63 K HN 0.033 nan 8.250 nan 0.000 0.443 64 P HA -0.129 nan 4.420 nan 0.000 0.218 64 P C 0.619 177.975 177.300 0.093 0.000 1.149 64 P CA 0.983 64.124 63.100 0.070 0.000 0.817 64 P CB -0.157 31.599 31.700 0.093 0.000 0.785 65 W N 0.740 121.992 121.300 -0.079 0.000 2.379 65 W HA -0.114 4.543 4.660 -0.005 0.000 0.307 65 W C 1.732 178.136 176.519 -0.192 0.000 1.200 65 W CA 1.249 58.488 57.345 -0.177 0.000 1.297 65 W CB -1.222 28.053 29.460 -0.309 0.000 1.140 65 W HN -0.224 nan 8.180 nan 0.000 0.507 66 L N 0.749 121.695 121.223 -0.461 0.000 2.083 66 L HA -0.240 4.099 4.340 -0.003 0.000 0.209 66 L C 2.695 179.341 176.870 -0.374 0.000 1.083 66 L CA 1.896 56.337 54.840 -0.665 0.000 0.752 66 L CB -1.104 40.626 42.059 -0.549 0.000 0.899 66 L HN 0.103 nan 8.230 nan 0.000 0.433 67 Q N 0.340 120.012 119.800 -0.214 0.000 2.167 67 Q HA -0.146 4.193 4.340 -0.003 0.000 0.202 67 Q C 2.127 178.048 176.000 -0.132 0.000 0.970 67 Q CA 1.938 57.653 55.803 -0.146 0.000 0.855 67 Q CB -0.178 28.508 28.738 -0.085 0.000 0.911 67 Q HN 0.431 nan 8.270 nan 0.000 0.438 68 A N 0.084 122.832 122.820 -0.119 0.000 1.929 68 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 68 A C 2.096 179.608 177.584 -0.120 0.000 1.176 68 A CA 0.921 52.912 52.037 -0.076 0.000 0.628 68 A CB -0.631 18.361 19.000 -0.013 0.000 0.816 68 A HN 0.461 nan 8.150 nan 0.000 0.444 69 L N -0.263 120.815 121.223 -0.242 0.000 2.012 69 L HA -0.255 4.083 4.340 -0.003 0.000 0.210 69 L C 2.497 179.248 176.870 -0.198 0.000 1.073 69 L CA 2.247 56.922 54.840 -0.275 0.000 0.748 69 L CB -0.652 41.114 42.059 -0.488 0.000 0.891 69 L HN 0.665 nan 8.230 nan 0.000 0.431 70 N N -0.158 118.422 118.700 -0.200 0.000 2.036 70 N HA -0.256 4.483 4.740 -0.003 0.000 0.195 70 N C 1.407 176.869 175.510 -0.079 0.000 1.037 70 N CA 2.034 54.993 53.050 -0.151 0.000 0.855 70 N CB 0.067 38.459 38.487 -0.158 0.000 1.033 70 N HN 0.235 nan 8.380 nan 0.000 0.423 71 D N -0.189 120.172 120.400 -0.065 0.000 2.144 71 D HA -0.088 4.550 4.640 -0.003 0.000 0.199 71 D C 1.812 178.164 176.300 0.086 0.000 0.984 71 D CA 1.195 55.209 54.000 0.023 0.000 0.834 71 D CB -0.544 40.256 40.800 0.001 0.000 0.955 71 D HN 0.486 nan 8.370 nan 0.000 0.465 72 A N 0.877 123.702 122.820 0.008 0.000 1.969 72 A HA 0.038 4.357 4.320 -0.003 0.000 0.218 72 A C 2.287 179.862 177.584 -0.015 0.000 1.169 72 A CA 1.819 53.855 52.037 -0.002 0.000 0.635 72 A CB -0.547 18.435 19.000 -0.031 0.000 0.810 72 A HN 0.223 nan 8.150 nan 0.000 0.445 73 A N -0.977 121.821 122.820 -0.035 0.000 1.902 73 A HA -0.040 4.279 4.320 -0.003 0.000 0.217 73 A C 1.991 179.576 177.584 0.002 0.000 1.181 73 A CA 1.563 53.564 52.037 -0.059 0.000 0.623 73 A CB -0.733 18.197 19.000 -0.115 0.000 0.818 73 A HN 0.648 nan 8.150 nan 0.000 0.443 74 F N 1.162 121.043 119.950 -0.115 0.000 2.126 74 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 74 F C 2.445 178.202 175.800 -0.072 0.000 1.096 74 F CA 1.131 59.072 58.000 -0.099 0.000 1.255 74 F CB -0.520 38.427 39.000 -0.089 0.000 0.997 74 F HN 0.247 nan 8.300 nan 0.000 0.479 75 A N 0.112 122.868 122.820 -0.108 0.000 1.872 75 A HA -0.126 4.193 4.320 -0.003 0.000 0.214 75 A C 2.289 179.793 177.584 -0.133 0.000 1.187 75 A CA 1.553 53.485 52.037 -0.175 0.000 0.614 75 A CB -0.744 18.224 19.000 -0.054 0.000 0.826 75 A HN 0.449 nan 8.150 nan 0.000 0.442 76 M N -0.085 119.466 119.600 -0.081 0.000 2.149 76 M HA -0.236 4.243 4.480 -0.003 0.000 0.261 76 M C 2.218 178.478 176.300 -0.066 0.000 1.064 76 M CA 1.934 57.197 55.300 -0.062 0.000 1.102 76 M CB -0.365 32.203 32.600 -0.053 0.000 1.369 76 M HN 0.692 nan 8.290 nan 0.000 0.408 77 Q N -0.376 119.373 119.800 -0.085 0.000 2.472 77 Q HA -0.007 4.332 4.340 -0.003 0.000 0.208 77 Q C 1.583 177.599 176.000 0.026 0.000 0.958 77 Q CA 0.811 56.594 55.803 -0.034 0.000 0.932 77 Q CB -0.277 28.415 28.738 -0.077 0.000 1.007 77 Q HN 0.279 nan 8.270 nan 0.000 0.508 78 R N 0.517 120.960 120.500 -0.095 0.000 2.148 78 R HA 0.003 4.342 4.340 -0.003 0.000 0.223 78 R C 1.050 177.380 176.300 0.050 0.000 1.088 78 R CA 1.716 57.763 56.100 -0.088 0.000 0.985 78 R CB -0.135 30.052 30.300 -0.188 0.000 0.880 78 R HN 0.635 nan 8.270 nan 0.000 0.451 79 T N -3.122 111.454 114.554 0.036 0.000 3.111 79 T HA 0.267 4.616 4.350 -0.003 0.000 0.284 79 T C 0.211 174.863 174.700 -0.079 0.000 0.983 79 T CA -0.565 61.550 62.100 0.025 0.000 0.900 79 T CB 0.285 69.150 68.868 -0.006 0.000 1.132 79 T HN -0.055 nan 8.240 nan 0.000 0.531 80 N N 1.192 119.770 118.700 -0.203 0.000 2.310 80 N HA 0.313 5.052 4.740 -0.003 0.000 0.292 80 N C 0.193 175.310 175.510 -0.655 0.000 1.049 80 N CA -0.656 52.203 53.050 -0.319 0.000 0.849 80 N CB 2.712 41.125 38.487 -0.124 0.000 1.532 80 N HN -0.002 nan 8.380 nan 0.000 0.479 81 K N 0.169 120.190 120.400 -0.632 0.000 2.057 81 K HA 0.001 4.319 4.320 -0.003 0.000 0.207 81 K C 0.384 176.935 176.600 -0.082 0.000 1.049 81 K CA 1.105 57.140 56.287 -0.420 0.000 0.931 81 K CB 0.170 32.589 32.500 -0.136 0.000 0.714 81 K HN 0.261 nan 8.250 nan 0.000 0.440 82 V N 1.589 121.491 119.914 -0.020 0.000 2.444 82 V HA 0.190 4.308 4.120 -0.003 0.000 0.294 82 V C -0.730 175.418 176.094 0.090 0.000 1.022 82 V CA -0.648 61.725 62.300 0.121 0.000 0.850 82 V CB 1.766 33.684 31.823 0.160 0.000 0.992 82 V HN 0.019 nan 8.190 nan 0.000 0.426 83 S N 5.879 121.639 115.700 0.100 0.000 2.561 83 S HA 0.713 5.182 4.470 -0.003 0.000 0.303 83 S C -0.643 174.017 174.600 0.101 0.000 1.110 83 S CA -0.550 57.686 58.200 0.059 0.000 1.034 83 S CB 1.336 64.523 63.200 -0.021 0.000 1.010 83 S HN 0.523 nan 8.310 nan 0.000 0.482 84 L N 3.987 125.273 121.223 0.105 0.000 2.307 84 L HA 0.626 4.964 4.340 -0.003 0.000 0.284 84 L C -0.748 176.074 176.870 -0.080 0.000 1.023 84 L CA -0.565 54.331 54.840 0.092 0.000 0.810 84 L CB 1.101 43.271 42.059 0.184 0.000 1.231 84 L HN 0.498 nan 8.230 nan 0.000 0.423 85 I N 3.065 123.568 120.570 -0.112 0.000 2.465 85 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 85 I C -0.439 175.573 176.117 -0.175 0.000 1.014 85 I CA -0.848 60.321 61.300 -0.219 0.000 1.093 85 I CB 2.640 40.526 38.000 -0.190 0.000 1.267 85 I HN 0.202 nan 8.210 nan 0.000 0.431 86 V N 5.416 125.177 119.914 -0.255 0.000 2.383 86 V HA 0.332 4.451 4.120 -0.003 0.000 0.275 86 V C -0.428 175.627 176.094 -0.065 0.000 1.036 86 V CA -0.206 62.021 62.300 -0.121 0.000 0.889 86 V CB 1.224 32.973 31.823 -0.123 0.000 0.985 86 V HN 0.865 nan 8.190 nan 0.000 0.459 87 C N 4.539 123.852 119.300 0.021 0.000 2.924 87 C HA 0.337 4.795 4.460 -0.003 0.000 0.400 87 C C 1.610 176.678 174.990 0.130 0.000 1.032 87 C CA 0.038 59.107 59.018 0.085 0.000 1.236 87 C CB 1.055 28.794 27.740 -0.002 0.000 1.660 87 C HN 1.057 nan 8.230 nan 0.000 0.510 88 S N 4.350 120.151 115.700 0.169 0.000 2.374 88 S HA -0.066 4.402 4.470 -0.003 0.000 0.227 88 S C 1.477 176.158 174.600 0.135 0.000 1.037 88 S CA 1.735 60.023 58.200 0.147 0.000 1.024 88 S CB -0.496 62.796 63.200 0.154 0.000 0.861 88 S HN 2.744 nan 8.310 nan 0.000 0.456 89 A N 0.604 123.541 122.820 0.195 0.000 2.687 89 A HA -0.149 4.170 4.320 -0.003 0.000 0.299 89 A C 1.067 178.698 177.584 0.078 0.000 1.497 89 A CA 1.039 53.188 52.037 0.186 0.000 0.751 89 A CB -2.512 16.570 19.000 0.136 0.000 1.048 89 A HN 0.655 nan 8.150 nan 0.000 0.464 90 L N -1.175 120.136 121.223 0.146 0.000 2.083 90 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 90 L C 1.457 178.172 176.870 -0.257 0.000 1.083 90 L CA 1.496 56.298 54.840 -0.063 0.000 0.752 90 L CB -0.302 41.766 42.059 0.015 0.000 0.899 90 L HN 0.536 nan 8.230 nan 0.000 0.433 91 K N 0.357 120.433 120.400 -0.540 0.000 2.130 91 K HA 0.101 4.419 4.320 -0.003 0.000 0.268 91 K C 0.629 176.947 176.600 -0.470 0.000 0.983 91 K CA -0.350 55.533 56.287 -0.673 0.000 0.893 91 K CB 2.109 33.886 32.500 -1.206 0.000 1.066 91 K HN -0.108 nan 8.250 nan 0.000 0.450 92 K N 2.068 122.287 120.400 -0.302 0.000 2.074 92 K HA -0.277 4.042 4.320 -0.003 0.000 0.209 92 K C 1.960 178.473 176.600 -0.146 0.000 1.048 92 K CA 1.676 57.831 56.287 -0.220 0.000 0.926 92 K CB -0.139 32.272 32.500 -0.148 0.000 0.713 92 K HN 0.655 nan 8.250 nan 0.000 0.444 93 H N -0.802 118.146 119.070 -0.204 0.000 2.422 93 H HA -0.180 4.375 4.556 -0.002 0.000 0.298 93 H C 1.326 176.695 175.328 0.068 0.000 1.098 93 H CA 1.750 57.753 56.048 -0.075 0.000 1.315 93 H CB 0.054 29.780 29.762 -0.060 0.000 1.382 93 H HN 0.303 nan 8.280 nan 0.000 0.523 94 Y N 1.208 121.341 120.300 -0.278 0.000 2.242 94 Y HA -0.052 4.497 4.550 -0.002 0.000 0.291 94 Y C 2.841 178.614 175.900 -0.212 0.000 1.137 94 Y CA 0.568 58.487 58.100 -0.301 0.000 1.181 94 Y CB -0.581 37.783 38.460 -0.161 0.000 0.989 94 Y HN 0.198 nan 8.280 nan 0.000 0.527 95 R N 0.059 120.540 120.500 -0.032 0.000 2.075 95 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 95 R C 1.697 178.041 176.300 0.073 0.000 1.126 95 R CA 1.411 57.500 56.100 -0.018 0.000 0.963 95 R CB -0.369 29.641 30.300 -0.482 0.000 0.858 95 R HN 0.260 nan 8.270 nan 0.000 0.435 96 D N 1.118 121.502 120.400 -0.026 0.000 2.116 96 D HA -0.168 4.470 4.640 -0.003 0.000 0.193 96 D C 1.973 178.254 176.300 -0.032 0.000 0.998 96 D CA 1.161 55.156 54.000 -0.009 0.000 0.836 96 D CB -0.220 40.576 40.800 -0.007 0.000 0.951 96 D HN 0.156 nan 8.370 nan 0.000 0.449 97 L N 0.076 121.237 121.223 -0.103 0.000 2.131 97 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 97 L C 2.432 179.234 176.870 -0.113 0.000 1.092 97 L CA 0.540 55.300 54.840 -0.132 0.000 0.759 97 L CB -0.163 41.766 42.059 -0.217 0.000 0.903 97 L HN 0.048 nan 8.230 nan 0.000 0.435 98 L N -1.207 119.974 121.223 -0.071 0.000 2.179 98 L HA -0.102 4.237 4.340 -0.003 0.000 0.208 98 L C 2.656 179.483 176.870 -0.072 0.000 1.096 98 L CA 0.771 55.559 54.840 -0.086 0.000 0.779 98 L CB -0.327 41.705 42.059 -0.045 0.000 0.922 98 L HN 0.133 nan 8.230 nan 0.000 0.443 99 R N 0.286 120.791 120.500 0.009 0.000 2.115 99 R HA -0.108 4.230 4.340 -0.003 0.000 0.230 99 R C 0.757 177.032 176.300 -0.041 0.000 1.111 99 R CA 0.315 56.414 56.100 -0.000 0.000 0.976 99 R CB -0.102 30.241 30.300 0.071 0.000 0.870 99 R HN 0.253 nan 8.270 nan 0.000 0.445 100 E N 0.081 120.250 120.200 -0.052 0.000 2.498 100 E HA -0.046 4.303 4.350 -0.003 0.000 0.252 100 E C 0.564 177.107 176.600 -0.094 0.000 1.025 100 E CA 0.734 57.096 56.400 -0.064 0.000 0.938 100 E CB 0.234 29.892 29.700 -0.069 0.000 0.947 100 E HN 0.426 nan 8.360 nan 0.000 0.478 101 G N 4.419 113.171 108.800 -0.081 0.000 2.189 101 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.267 101 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.267 101 G C -0.043 174.812 174.900 -0.075 0.000 0.975 101 G CA 0.250 45.289 45.100 -0.102 0.000 0.644 101 G HN 0.626 nan 8.290 nan 0.000 0.537 102 N N 0.465 119.125 118.700 -0.068 0.000 2.918 102 N HA 0.343 5.081 4.740 -0.003 0.000 0.270 102 N C -2.049 173.409 175.510 -0.088 0.000 1.536 102 N CA -1.050 51.954 53.050 -0.076 0.000 0.877 102 N CB 1.588 40.008 38.487 -0.111 0.000 1.190 102 N HN 0.105 nan 8.380 nan 0.000 0.492 103 P HA -0.065 nan 4.420 nan 0.000 0.225 103 P C 0.693 177.972 177.300 -0.034 0.000 1.148 103 P CA 1.061 64.163 63.100 0.004 0.000 0.779 103 P CB 0.183 31.939 31.700 0.093 0.000 0.780 104 N N -0.398 118.226 118.700 -0.126 0.000 2.322 104 N HA 0.015 4.754 4.740 -0.003 0.000 0.216 104 N C -0.020 175.046 175.510 -0.740 0.000 1.144 104 N CA -0.140 52.734 53.050 -0.293 0.000 0.830 104 N CB -0.689 37.680 38.487 -0.197 0.000 1.034 104 N HN 0.205 nan 8.380 nan 0.000 0.484 105 L N 0.715 121.650 121.223 -0.480 0.000 2.309 105 L HA 0.533 4.872 4.340 -0.003 0.000 0.282 105 L C -0.205 176.420 176.870 -0.409 0.000 1.036 105 L CA -0.377 54.136 54.840 -0.547 0.000 0.806 105 L CB 1.350 43.166 42.059 -0.406 0.000 1.220 105 L HN 0.263 nan 8.230 nan 0.000 0.429 106 S N 2.595 118.038 115.700 -0.427 0.000 2.661 106 S HA 0.705 5.173 4.470 -0.003 0.000 0.285 106 S C -1.000 173.430 174.600 -0.285 0.000 1.138 106 S CA -0.749 57.373 58.200 -0.131 0.000 0.855 106 S CB 1.437 64.772 63.200 0.225 0.000 1.136 106 S HN 0.363 nan 8.310 nan 0.000 0.484 107 F N 0.115 120.138 119.950 0.123 0.000 2.507 107 F HA 0.653 5.179 4.527 -0.002 0.000 0.327 107 F C -0.057 175.858 175.800 0.192 0.000 1.068 107 F CA -1.139 56.940 58.000 0.133 0.000 0.965 107 F CB 1.489 40.531 39.000 0.070 0.000 1.192 107 F HN 0.454 nan 8.300 nan 0.000 0.476 108 I N 2.965 123.753 120.570 0.363 0.000 2.420 108 I HA 0.132 4.300 4.170 -0.003 0.000 0.282 108 I C -1.300 174.995 176.117 0.296 0.000 1.019 108 I CA -0.882 60.579 61.300 0.268 0.000 1.130 108 I CB 0.986 39.087 38.000 0.168 0.000 1.262 108 I HN 0.458 nan 8.210 nan 0.000 0.454 109 Y N 7.830 128.203 120.300 0.122 0.000 2.404 109 Y HA 0.357 4.905 4.550 -0.003 0.000 0.344 109 Y C -0.484 175.448 175.900 0.053 0.000 0.995 109 Y CA -1.094 57.052 58.100 0.077 0.000 1.201 109 Y CB 0.630 39.116 38.460 0.043 0.000 1.151 109 Y HN 0.385 nan 8.280 nan 0.000 0.517 110 L N 8.028 129.377 121.223 0.209 0.000 2.401 110 L HA 0.242 4.581 4.340 -0.003 0.000 0.283 110 L C 0.250 176.984 176.870 -0.226 0.000 1.151 110 L CA -0.129 54.703 54.840 -0.014 0.000 0.942 110 L CB 0.055 42.155 42.059 0.068 0.000 1.283 110 L HN 0.514 nan 8.230 nan 0.000 0.442 111 K N 2.650 122.709 120.400 -0.569 0.000 2.227 111 K HA 0.621 4.940 4.320 -0.003 0.000 0.280 111 K C -0.119 176.346 176.600 -0.225 0.000 1.041 111 K CA -0.305 55.544 56.287 -0.730 0.000 0.905 111 K CB 1.370 33.268 32.500 -1.003 0.000 1.068 111 K HN 0.605 nan 8.250 nan 0.000 0.470 112 G N 2.651 111.425 108.800 -0.043 0.000 2.690 112 G HA2 0.246 4.204 3.960 -0.003 0.000 0.293 112 G HA3 0.246 4.204 3.960 -0.003 0.000 0.293 112 G C -1.555 173.488 174.900 0.238 0.000 1.399 112 G CA -0.819 44.323 45.100 0.071 0.000 0.890 112 G HN 0.735 nan 8.290 nan 0.000 0.485 113 D N -0.572 119.949 120.400 0.201 0.000 2.387 113 D HA 0.300 4.939 4.640 -0.003 0.000 0.251 113 D C 1.213 177.629 176.300 0.192 0.000 1.141 113 D CA -1.021 53.132 54.000 0.256 0.000 0.987 113 D CB 1.001 41.885 40.800 0.140 0.000 1.116 113 D HN 0.189 nan 8.370 nan 0.000 0.491 114 F N 0.566 120.359 119.950 -0.263 0.000 2.087 114 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 114 F C 1.530 177.238 175.800 -0.154 0.000 1.100 114 F CA 2.156 59.865 58.000 -0.485 0.000 1.226 114 F CB -0.002 38.546 39.000 -0.754 0.000 0.983 114 F HN 0.254 nan 8.300 nan 0.000 0.479 115 D N -0.102 120.396 120.400 0.163 0.000 2.178 115 D HA -0.137 4.501 4.640 -0.003 0.000 0.202 115 D C 2.476 178.753 176.300 -0.037 0.000 0.974 115 D CA 1.529 55.581 54.000 0.088 0.000 0.841 115 D CB -0.698 40.166 40.800 0.108 0.000 0.953 115 D HN 0.281 nan 8.370 nan 0.000 0.478 116 V N 1.316 121.221 119.914 -0.015 0.000 2.358 116 V HA -0.188 3.931 4.120 -0.003 0.000 0.246 116 V C 2.511 178.569 176.094 -0.060 0.000 1.047 116 V CA 1.094 63.379 62.300 -0.026 0.000 1.035 116 V CB -0.352 31.476 31.823 0.007 0.000 0.658 116 V HN 0.189 nan 8.190 nan 0.000 0.452 117 I N -0.053 120.479 120.570 -0.064 0.000 2.353 117 I HA -0.181 3.987 4.170 -0.003 0.000 0.248 117 I C 2.598 178.610 176.117 -0.175 0.000 1.119 117 I CA 1.500 62.761 61.300 -0.065 0.000 1.417 117 I CB -0.344 37.681 38.000 0.042 0.000 1.078 117 I HN 0.431 nan 8.210 nan 0.000 0.421 118 E N 1.423 121.425 120.200 -0.329 0.000 2.031 118 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 118 E C 2.312 178.634 176.600 -0.463 0.000 0.994 118 E CA 2.076 58.189 56.400 -0.478 0.000 0.800 118 E CB 0.034 29.422 29.700 -0.520 0.000 0.752 118 E HN 0.485 nan 8.360 nan 0.000 0.447 119 S N 0.261 115.791 115.700 -0.284 0.000 2.382 119 S HA -0.162 4.306 4.470 -0.003 0.000 0.228 119 S C 2.021 176.510 174.600 -0.184 0.000 1.027 119 S CA 1.013 59.079 58.200 -0.224 0.000 0.991 119 S CB -0.363 62.759 63.200 -0.130 0.000 0.823 119 S HN 0.239 nan 8.310 nan 0.000 0.469 120 R N 0.635 121.049 120.500 -0.144 0.000 2.092 120 R HA 0.178 4.516 4.340 -0.003 0.000 0.231 120 R C 2.365 178.608 176.300 -0.095 0.000 1.119 120 R CA 1.437 57.480 56.100 -0.094 0.000 0.970 120 R CB -0.544 29.721 30.300 -0.058 0.000 0.864 120 R HN 0.420 nan 8.270 nan 0.000 0.440 121 L N 0.574 121.718 121.223 -0.131 0.000 2.093 121 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 121 L C 2.236 179.074 176.870 -0.052 0.000 1.085 121 L CA 1.268 56.073 54.840 -0.058 0.000 0.755 121 L CB -0.243 41.862 42.059 0.077 0.000 0.904 121 L HN 0.125 nan 8.230 nan 0.000 0.435 122 K N 0.150 120.388 120.400 -0.271 0.000 2.148 122 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 122 K C 2.038 178.605 176.600 -0.055 0.000 1.050 122 K CA 1.180 57.342 56.287 -0.208 0.000 0.942 122 K CB -0.176 32.115 32.500 -0.349 0.000 0.724 122 K HN 0.242 nan 8.250 nan 0.000 0.446 123 A N 1.863 124.644 122.820 -0.065 0.000 2.234 123 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 123 A C 0.550 178.137 177.584 0.005 0.000 1.167 123 A CA 0.616 52.635 52.037 -0.030 0.000 0.698 123 A CB -0.366 18.610 19.000 -0.041 0.000 0.779 123 A HN 0.223 nan 8.150 nan 0.000 0.475 124 R N 0.848 121.368 120.500 0.034 0.000 2.242 124 R HA 0.240 4.579 4.340 -0.003 0.000 0.334 124 R C -0.093 176.264 176.300 0.096 0.000 1.071 124 R CA -0.354 55.779 56.100 0.055 0.000 0.922 124 R CB 0.551 30.876 30.300 0.041 0.000 1.023 124 R HN 0.237 nan 8.270 nan 0.000 0.458 125 K N 1.361 121.800 120.400 0.066 0.000 2.511 125 K HA -0.083 4.235 4.320 -0.003 0.000 0.280 125 K C 1.002 177.662 176.600 0.100 0.000 1.008 125 K CA 1.390 57.718 56.287 0.069 0.000 1.050 125 K CB 0.328 32.856 32.500 0.046 0.000 0.889 125 K HN 0.878 nan 8.250 nan 0.000 0.484 126 G N 2.310 111.174 108.800 0.107 0.000 2.184 126 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.264 126 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.264 126 G C -0.071 174.940 174.900 0.185 0.000 0.975 126 G CA 0.465 45.638 45.100 0.121 0.000 0.642 126 G HN 0.856 nan 8.290 nan 0.000 0.536 127 H N -0.511 118.622 119.070 0.106 0.000 2.705 127 H HA 0.433 4.988 4.556 -0.001 0.000 0.291 127 H C -0.470 174.976 175.328 0.197 0.000 1.085 127 H CA -0.818 55.311 56.048 0.136 0.000 1.357 127 H CB 0.110 29.935 29.762 0.105 0.000 1.419 127 H HN 0.128 nan 8.280 nan 0.000 0.462 128 F N 7.367 127.089 119.950 -0.379 0.000 2.466 128 F HA 0.111 4.636 4.527 -0.004 0.000 0.363 128 F C -0.921 174.588 175.800 -0.485 0.000 1.109 128 F CA -0.646 57.174 58.000 -0.301 0.000 1.161 128 F CB 0.014 38.926 39.000 -0.146 0.000 1.117 128 F HN 0.469 nan 8.300 nan 0.000 0.539 129 F N 7.365 126.748 119.950 -0.944 0.000 2.421 129 F HA 0.346 4.871 4.527 -0.004 0.000 0.358 129 F C -0.474 174.916 175.800 -0.684 0.000 1.115 129 F CA -0.552 57.051 58.000 -0.662 0.000 1.160 129 F CB 0.321 39.129 39.000 -0.321 0.000 1.123 129 F HN 0.345 nan 8.300 nan 0.000 0.508 130 K N 5.142 124.924 120.400 -1.031 0.000 2.264 130 K HA 0.178 4.496 4.320 -0.003 0.000 0.277 130 K C 1.082 177.069 176.600 -1.021 0.000 1.067 130 K CA -0.252 55.571 56.287 -0.773 0.000 0.900 130 K CB 1.238 33.520 32.500 -0.364 0.000 1.124 130 K HN 0.709 nan 8.250 nan 0.000 0.469 131 T N 1.448 115.570 114.554 -0.719 0.000 2.759 131 T HA -0.221 4.128 4.350 -0.003 0.000 0.269 131 T C 1.753 176.379 174.700 -0.124 0.000 1.042 131 T CA 1.328 63.214 62.100 -0.358 0.000 1.140 131 T CB -0.075 68.841 68.868 0.079 0.000 0.864 131 T HN 0.532 nan 8.240 nan 0.000 0.455 132 Q N 0.762 120.497 119.800 -0.109 0.000 2.197 132 Q HA -0.106 4.232 4.340 -0.003 0.000 0.207 132 Q C 2.198 178.197 176.000 -0.002 0.000 0.984 132 Q CA 1.305 57.095 55.803 -0.022 0.000 0.869 132 Q CB -0.536 28.187 28.738 -0.025 0.000 0.906 132 Q HN 0.385 nan 8.270 nan 0.000 0.426 133 M N -0.538 119.016 119.600 -0.076 0.000 2.108 133 M HA -0.140 4.338 4.480 -0.003 0.000 0.261 133 M C 1.697 178.039 176.300 0.069 0.000 1.066 133 M CA 1.479 56.765 55.300 -0.023 0.000 1.107 133 M CB -0.598 31.956 32.600 -0.076 0.000 1.356 133 M HN 0.465 nan 8.290 nan 0.000 0.406 134 L N 0.202 121.480 121.223 0.092 0.000 2.072 134 L HA -0.071 4.268 4.340 -0.003 0.000 0.205 134 L C 2.309 179.451 176.870 0.454 0.000 1.079 134 L CA 1.215 56.209 54.840 0.256 0.000 0.752 134 L CB -0.961 41.198 42.059 0.167 0.000 0.906 134 L HN 0.117 nan 8.230 nan 0.000 0.436 135 V N -0.293 119.879 119.914 0.431 0.000 2.231 135 V HA -0.413 3.705 4.120 -0.003 0.000 0.250 135 V C 2.482 178.744 176.094 0.279 0.000 1.058 135 V CA 2.552 65.055 62.300 0.337 0.000 1.022 135 V CB -1.313 30.598 31.823 0.147 0.000 0.640 135 V HN 0.562 nan 8.190 nan 0.000 0.445 136 T N -0.948 113.719 114.554 0.190 0.000 2.720 136 T HA -0.242 4.107 4.350 -0.003 0.000 0.268 136 T C 1.945 176.744 174.700 0.165 0.000 1.037 136 T CA 1.411 63.598 62.100 0.144 0.000 1.144 136 T CB -0.303 68.622 68.868 0.095 0.000 0.864 136 T HN 0.437 nan 8.240 nan 0.000 0.444 137 Q N 0.258 120.175 119.800 0.195 0.000 2.045 137 Q HA -0.110 4.229 4.340 -0.003 0.000 0.206 137 Q C 2.154 178.223 176.000 0.116 0.000 0.991 137 Q CA 1.636 57.527 55.803 0.147 0.000 0.851 137 Q CB -0.669 28.166 28.738 0.162 0.000 0.911 137 Q HN 0.533 nan 8.270 nan 0.000 0.418 138 F N 1.263 121.299 119.950 0.145 0.000 2.216 138 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 138 F C 2.404 178.256 175.800 0.085 0.000 1.085 138 F CA 1.046 59.130 58.000 0.140 0.000 1.326 138 F CB -0.119 39.010 39.000 0.214 0.000 1.027 138 F HN 0.176 nan 8.300 nan 0.000 0.497 139 E N -0.496 119.840 120.200 0.226 0.000 2.072 139 E HA -0.146 4.203 4.350 -0.003 0.000 0.191 139 E C 2.076 178.718 176.600 0.070 0.000 0.985 139 E CA 1.711 58.187 56.400 0.126 0.000 0.801 139 E CB -0.117 29.643 29.700 0.101 0.000 0.750 139 E HN 0.332 nan 8.360 nan 0.000 0.452 140 T N 1.370 115.961 114.554 0.061 0.000 2.904 140 T HA -0.076 4.273 4.350 -0.003 0.000 0.267 140 T C 0.811 175.491 174.700 -0.034 0.000 1.059 140 T CA -0.030 62.084 62.100 0.022 0.000 1.137 140 T CB -0.137 68.763 68.868 0.052 0.000 0.879 140 T HN 0.006 nan 8.240 nan 0.000 0.467 141 L N 2.929 124.121 121.223 -0.052 0.000 2.559 141 L HA 0.049 4.387 4.340 -0.003 0.000 0.274 141 L C -0.143 176.656 176.870 -0.118 0.000 1.205 141 L CA 0.510 55.273 54.840 -0.129 0.000 0.907 141 L CB -0.067 41.865 42.059 -0.212 0.000 1.153 141 L HN 0.160 nan 8.230 nan 0.000 0.490 142 Q N 5.234 124.931 119.800 -0.172 0.000 2.462 142 Q HA 0.268 4.606 4.340 -0.003 0.000 0.247 142 Q C -0.707 175.170 176.000 -0.205 0.000 1.044 142 Q CA -0.338 55.371 55.803 -0.157 0.000 0.803 142 Q CB 0.843 29.477 28.738 -0.173 0.000 1.190 142 Q HN 0.624 nan 8.270 nan 0.000 0.507 143 E N 3.508 123.612 120.200 -0.160 0.000 2.465 143 E HA 0.012 4.361 4.350 -0.003 0.000 0.260 143 E C -2.154 174.344 176.600 -0.171 0.000 0.980 143 E CA -1.350 54.937 56.400 -0.189 0.000 0.927 143 E CB 0.207 29.904 29.700 -0.005 0.000 0.934 143 E HN 0.260 nan 8.360 nan 0.000 0.459 144 P HA 0.056 nan 4.420 nan 0.000 0.275 144 P C -0.045 177.227 177.300 -0.045 0.000 1.276 144 P CA -0.008 62.990 63.100 -0.169 0.000 0.782 144 P CB 0.773 32.341 31.700 -0.219 0.000 0.851 145 G N 2.301 111.081 108.800 -0.034 0.000 2.563 145 G HA2 0.340 4.299 3.960 -0.003 0.000 0.283 145 G HA3 0.340 4.299 3.960 -0.003 0.000 0.283 145 G C 1.153 176.060 174.900 0.013 0.000 1.309 145 G CA -0.086 45.017 45.100 0.004 0.000 1.022 145 G HN 0.402 nan 8.290 nan 0.000 0.501 146 A N -0.230 122.604 122.820 0.022 0.000 1.978 146 A HA -0.102 4.217 4.320 -0.003 0.000 0.220 146 A C 2.010 179.606 177.584 0.020 0.000 1.170 146 A CA 2.195 54.248 52.037 0.026 0.000 0.636 146 A CB -0.542 18.474 19.000 0.026 0.000 0.810 146 A HN 0.758 nan 8.150 nan 0.000 0.448 147 D N 0.382 120.788 120.400 0.009 0.000 2.311 147 D HA -0.158 4.480 4.640 -0.003 0.000 0.212 147 D C 0.253 176.556 176.300 0.005 0.000 0.972 147 D CA 0.807 54.810 54.000 0.005 0.000 0.887 147 D CB -0.395 40.404 40.800 -0.003 0.000 0.915 147 D HN 0.578 nan 8.370 nan 0.000 0.497 148 E N 0.677 120.876 120.200 -0.002 0.000 1.936 148 E HA 0.104 4.452 4.350 -0.003 0.000 0.267 148 E C 0.670 177.294 176.600 0.039 0.000 1.076 148 E CA -0.177 56.222 56.400 -0.002 0.000 0.870 148 E CB 0.793 30.458 29.700 -0.059 0.000 1.093 148 E HN 0.276 nan 8.360 nan 0.000 0.411 149 T N -1.053 113.534 114.554 0.054 0.000 3.148 149 T HA -0.070 4.278 4.350 -0.003 0.000 0.253 149 T C 0.684 175.446 174.700 0.103 0.000 1.134 149 T CA 0.065 62.207 62.100 0.070 0.000 1.051 149 T CB -0.052 68.849 68.868 0.056 0.000 0.959 149 T HN 0.246 nan 8.240 nan 0.000 0.525 150 D N 0.650 121.134 120.400 0.139 0.000 2.463 150 D HA 0.213 4.851 4.640 -0.003 0.000 0.224 150 D C -0.206 176.260 176.300 0.276 0.000 1.174 150 D CA -0.516 53.601 54.000 0.196 0.000 0.829 150 D CB -0.133 40.789 40.800 0.202 0.000 0.993 150 D HN 0.294 nan 8.370 nan 0.000 0.497 151 V N 1.320 121.365 119.914 0.217 0.000 2.384 151 V HA 0.351 4.469 4.120 -0.003 0.000 0.287 151 V C 0.037 176.251 176.094 0.200 0.000 1.020 151 V CA -0.748 61.696 62.300 0.240 0.000 0.850 151 V CB 1.543 33.447 31.823 0.134 0.000 0.987 151 V HN 0.133 nan 8.190 nan 0.000 0.436 152 L N 5.340 126.698 121.223 0.225 0.000 2.352 152 L HA 0.774 5.112 4.340 -0.003 0.000 0.269 152 L C -0.596 176.372 176.870 0.163 0.000 1.034 152 L CA -0.847 54.091 54.840 0.164 0.000 0.806 152 L CB 1.952 44.101 42.059 0.149 0.000 1.244 152 L HN 0.316 nan 8.230 nan 0.000 0.447 153 V N 1.909 121.882 119.914 0.098 0.000 2.709 153 V HA 0.554 4.672 4.120 -0.003 0.000 0.308 153 V C -0.474 175.612 176.094 -0.013 0.000 1.062 153 V CA -0.660 61.668 62.300 0.046 0.000 0.901 153 V CB 2.360 34.195 31.823 0.021 0.000 1.003 153 V HN 0.423 nan 8.190 nan 0.000 0.425 154 V N 2.301 122.179 119.914 -0.061 0.000 2.656 154 V HA 0.423 4.542 4.120 -0.003 0.000 0.307 154 V C -0.714 175.324 176.094 -0.094 0.000 1.051 154 V CA -0.583 61.684 62.300 -0.055 0.000 0.893 154 V CB 2.213 34.020 31.823 -0.027 0.000 0.999 154 V HN 0.964 nan 8.190 nan 0.000 0.426 155 D N 3.805 124.163 120.400 -0.069 0.000 2.339 155 D HA 0.153 4.792 4.640 -0.003 0.000 0.256 155 D C 1.153 177.422 176.300 -0.052 0.000 1.214 155 D CA -0.159 53.801 54.000 -0.067 0.000 0.877 155 D CB 1.131 41.906 40.800 -0.042 0.000 1.111 155 D HN 0.590 nan 8.370 nan 0.000 0.478 156 I N 0.564 121.101 120.570 -0.055 0.000 2.928 156 I HA 0.075 4.243 4.170 -0.003 0.000 0.266 156 I C 0.756 176.863 176.117 -0.017 0.000 1.234 156 I CA 0.111 61.393 61.300 -0.029 0.000 1.483 156 I CB 0.028 38.016 38.000 -0.019 0.000 1.097 156 I HN 0.083 nan 8.210 nan 0.000 0.455 157 D N 2.745 123.136 120.400 -0.016 0.000 2.597 157 D HA 0.127 4.765 4.640 -0.003 0.000 0.228 157 D C -0.353 175.940 176.300 -0.012 0.000 1.120 157 D CA 0.563 54.558 54.000 -0.010 0.000 1.083 157 D CB -0.212 40.585 40.800 -0.005 0.000 1.116 157 D HN 0.588 nan 8.370 nan 0.000 0.487 158 Q N 1.260 121.053 119.800 -0.012 0.000 2.527 158 Q HA 0.361 4.700 4.340 -0.003 0.000 0.280 158 Q C -2.686 173.306 176.000 -0.012 0.000 0.977 158 Q CA -1.684 54.111 55.803 -0.013 0.000 0.837 158 Q CB 1.756 30.485 28.738 -0.015 0.000 1.454 158 Q HN 0.043 nan 8.270 nan 0.000 0.387 159 P HA 0.018 nan 4.420 nan 0.000 0.270 159 P C 0.454 177.747 177.300 -0.011 0.000 1.223 159 P CA -0.342 62.751 63.100 -0.012 0.000 0.785 159 P CB 0.523 32.217 31.700 -0.011 0.000 0.923 160 L N 2.081 123.298 121.223 -0.011 0.000 2.034 160 L HA -0.272 4.066 4.340 -0.003 0.000 0.217 160 L C 1.889 178.752 176.870 -0.010 0.000 1.077 160 L CA 2.061 56.895 54.840 -0.010 0.000 0.769 160 L CB -1.092 40.960 42.059 -0.011 0.000 0.890 160 L HN 0.336 nan 8.230 nan 0.000 0.435 161 E N -0.233 119.961 120.200 -0.011 0.000 2.118 161 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 161 E C 2.177 178.770 176.600 -0.012 0.000 0.992 161 E CA 1.282 57.675 56.400 -0.011 0.000 0.804 161 E CB -1.025 28.670 29.700 -0.010 0.000 0.741 161 E HN 0.674 nan 8.360 nan 0.000 0.458 162 G N 1.506 110.299 108.800 -0.012 0.000 2.414 162 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.215 162 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.215 162 G C 1.878 176.769 174.900 -0.016 0.000 1.188 162 G CA 0.973 46.065 45.100 -0.014 0.000 0.783 162 G HN 0.207 nan 8.290 nan 0.000 0.537 163 V N 0.775 120.681 119.914 -0.015 0.000 2.392 163 V HA -0.191 3.927 4.120 -0.003 0.000 0.249 163 V C 3.056 179.141 176.094 -0.015 0.000 1.059 163 V CA 1.521 63.813 62.300 -0.015 0.000 1.051 163 V CB -0.511 31.306 31.823 -0.010 0.000 0.658 163 V HN 0.233 nan 8.190 nan 0.000 0.455 164 V N 0.307 120.213 119.914 -0.013 0.000 2.332 164 V HA -0.285 3.834 4.120 -0.003 0.000 0.248 164 V C 2.676 178.756 176.094 -0.024 0.000 1.055 164 V CA 2.166 64.457 62.300 -0.016 0.000 1.038 164 V CB -1.160 30.655 31.823 -0.013 0.000 0.651 164 V HN 0.573 nan 8.190 nan 0.000 0.450 165 A N -0.534 122.273 122.820 -0.022 0.000 1.855 165 A HA -0.186 4.133 4.320 -0.003 0.000 0.215 165 A C 2.491 180.057 177.584 -0.030 0.000 1.191 165 A CA 2.073 54.094 52.037 -0.025 0.000 0.613 165 A CB -0.854 18.134 19.000 -0.020 0.000 0.829 165 A HN 0.476 nan 8.150 nan 0.000 0.442 166 S N -0.315 115.369 115.700 -0.027 0.000 2.387 166 S HA -0.160 4.309 4.470 -0.003 0.000 0.230 166 S C 2.026 176.602 174.600 -0.039 0.000 1.035 166 S CA 1.916 60.099 58.200 -0.029 0.000 1.014 166 S CB -0.559 62.627 63.200 -0.025 0.000 0.836 166 S HN 0.716 nan 8.310 nan 0.000 0.466 167 T N 2.114 116.643 114.554 -0.042 0.000 2.737 167 T HA 0.053 4.402 4.350 -0.003 0.000 0.265 167 T C 1.753 176.393 174.700 -0.099 0.000 1.038 167 T CA 0.993 63.056 62.100 -0.061 0.000 1.144 167 T CB -0.344 68.497 68.868 -0.044 0.000 0.866 167 T HN 0.278 nan 8.240 nan 0.000 0.434 168 I N 1.201 121.724 120.570 -0.078 0.000 2.163 168 I HA -0.204 3.964 4.170 -0.003 0.000 0.243 168 I C 2.606 178.673 176.117 -0.084 0.000 1.085 168 I CA 1.446 62.695 61.300 -0.086 0.000 1.347 168 I CB -0.346 37.619 38.000 -0.059 0.000 1.044 168 I HN 0.362 nan 8.210 nan 0.000 0.408 169 E N 0.027 120.191 120.200 -0.060 0.000 2.058 169 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 169 E C 2.299 178.865 176.600 -0.057 0.000 0.997 169 E CA 1.567 57.939 56.400 -0.047 0.000 0.801 169 E CB -0.371 29.310 29.700 -0.032 0.000 0.746 169 E HN 0.319 nan 8.360 nan 0.000 0.450 170 V N 1.712 121.584 119.914 -0.068 0.000 2.407 170 V HA -0.248 3.871 4.120 -0.003 0.000 0.248 170 V C 2.252 178.272 176.094 -0.124 0.000 1.055 170 V CA 1.498 63.757 62.300 -0.069 0.000 1.049 170 V CB -0.374 31.416 31.823 -0.056 0.000 0.662 170 V HN 0.272 nan 8.190 nan 0.000 0.455 171 I N -0.680 119.751 120.570 -0.231 0.000 2.286 171 I HA -0.213 3.956 4.170 -0.003 0.000 0.245 171 I C 2.461 178.497 176.117 -0.135 0.000 1.104 171 I CA 1.533 62.611 61.300 -0.370 0.000 1.397 171 I CB -0.370 37.340 38.000 -0.482 0.000 1.072 171 I HN 0.244 nan 8.210 nan 0.000 0.417 172 K N 0.798 121.145 120.400 -0.088 0.000 2.228 172 K HA -0.110 4.208 4.320 -0.003 0.000 0.202 172 K C 1.862 178.449 176.600 -0.021 0.000 1.051 172 K CA 0.533 56.797 56.287 -0.038 0.000 0.960 172 K CB -0.011 32.470 32.500 -0.032 0.000 0.743 172 K HN 0.095 nan 8.250 nan 0.000 0.458 173 K N 0.523 120.908 120.400 -0.025 0.000 2.588 173 K HA -0.141 4.177 4.320 -0.003 0.000 0.196 173 K C 0.328 176.925 176.600 -0.005 0.000 1.044 173 K CA 0.719 56.999 56.287 -0.011 0.000 0.934 173 K CB -0.080 32.416 32.500 -0.008 0.000 0.773 173 K HN 0.374 nan 8.250 nan 0.000 0.489 174 G N 0.000 108.796 108.800 -0.006 0.000 5.446 174 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 174 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 174 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925