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 2xw7_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHMVKTVYYT ASSLDGYIVD ENQSLDWLTS RDITPDGPFG YEQFIETIGV DATA SEQUENCE LVMGASTYEW VVEHGDWSYD QPAWVLTHRP EIAAESHPMQ VFSGDVAELH DATA SEQUENCE PELVAAAGGK DVWVVGGGDV AAQFVAADLI DEIIVSYAPC TLGVGSRVLP DATA SEQUENCE MRSEWVLDDC ARNGDFVCAR WKRPV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.525 174.600 -0.124 0.000 1.055 -2 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 -2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 -1 H N 0.003 119.068 119.070 -0.008 0.000 2.960 -1 H HA 0.721 5.271 4.556 -0.010 0.000 0.338 -1 H C -0.241 175.088 175.328 0.003 0.000 1.261 -1 H CA -1.361 54.688 56.048 0.002 0.000 1.136 -1 H CB 0.143 29.910 29.762 0.009 0.000 1.875 -1 H HN 0.283 nan 8.280 nan 0.000 0.550 0 M N 1.570 121.270 119.600 0.167 0.000 2.252 0 M HA 0.036 4.507 4.480 -0.015 0.000 0.321 0 M C 0.475 176.886 176.300 0.185 0.000 1.070 0 M CA -0.284 55.087 55.300 0.118 0.000 1.143 0 M CB 0.447 33.105 32.600 0.096 0.000 1.498 0 M HN 0.648 nan 8.290 nan 0.000 0.445 1 V N 3.479 123.460 119.914 0.111 0.000 2.599 1 V HA 0.088 4.199 4.120 -0.015 0.000 0.300 1 V C 0.126 176.307 176.094 0.145 0.000 1.034 1 V CA 0.030 62.404 62.300 0.123 0.000 1.115 1 V CB -0.117 31.727 31.823 0.034 0.000 0.934 1 V HN 0.770 nan 8.190 nan 0.000 0.485 2 K N 4.246 124.738 120.400 0.154 0.000 2.156 2 K HA 0.568 4.879 4.320 -0.015 0.000 0.250 2 K C -0.398 176.271 176.600 0.115 0.000 0.955 2 K CA -0.591 55.758 56.287 0.104 0.000 0.855 2 K CB 1.881 34.391 32.500 0.016 0.000 1.101 2 K HN 0.774 nan 8.250 nan 0.000 0.434 3 T N 1.522 116.161 114.554 0.142 0.000 2.770 3 T HA 0.374 4.715 4.350 -0.015 0.000 0.283 3 T C -0.677 174.110 174.700 0.145 0.000 0.988 3 T CA -0.658 61.527 62.100 0.142 0.000 0.957 3 T CB 1.042 70.027 68.868 0.196 0.000 0.930 3 T HN 0.170 nan 8.240 nan 0.000 0.443 4 V N 3.873 123.901 119.914 0.189 0.000 2.588 4 V HA 0.381 4.492 4.120 -0.015 0.000 0.304 4 V C -1.254 175.069 176.094 0.382 0.000 1.042 4 V CA -1.086 61.362 62.300 0.248 0.000 0.877 4 V CB 1.760 33.753 31.823 0.284 0.000 0.996 4 V HN 0.808 nan 8.190 nan 0.000 0.425 5 Y N 5.850 126.237 120.300 0.145 0.000 2.385 5 Y HA 0.585 5.126 4.550 -0.016 0.000 0.341 5 Y C -1.143 174.849 175.900 0.154 0.000 0.965 5 Y CA -1.677 56.523 58.100 0.166 0.000 1.180 5 Y CB 0.819 39.300 38.460 0.035 0.000 1.139 5 Y HN 0.664 nan 8.280 nan 0.000 0.502 6 Y N 5.704 126.021 120.300 0.028 0.000 2.338 6 Y HA 0.598 5.142 4.550 -0.011 0.000 0.333 6 Y C -0.961 174.806 175.900 -0.221 0.000 0.968 6 Y CA -0.313 57.557 58.100 -0.382 0.000 1.123 6 Y CB 1.528 39.413 38.460 -0.957 0.000 1.165 6 Y HN 0.689 nan 8.280 nan 0.000 0.452 7 T N 4.245 118.390 114.554 -0.682 0.000 2.853 7 T HA 0.791 5.132 4.350 -0.015 0.000 0.311 7 T C -1.362 172.997 174.700 -0.568 0.000 1.307 7 T CA -0.218 61.585 62.100 -0.495 0.000 1.019 7 T CB 0.927 69.501 68.868 -0.491 0.000 1.264 7 T HN 0.948 nan 8.240 nan 0.000 0.497 8 A N 1.754 124.352 122.820 -0.369 0.000 2.279 8 A HA 0.865 5.175 4.320 -0.015 0.000 0.303 8 A C 0.099 177.669 177.584 -0.025 0.000 1.108 8 A CA -0.353 51.549 52.037 -0.224 0.000 0.830 8 A CB 0.937 19.834 19.000 -0.172 0.000 1.106 8 A HN 1.025 nan 8.150 nan 0.000 0.493 9 S N -0.573 115.201 115.700 0.123 0.000 2.550 9 S HA 0.573 5.034 4.470 -0.015 0.000 0.270 9 S C -0.104 174.632 174.600 0.225 0.000 1.145 9 S CA 0.038 58.321 58.200 0.139 0.000 0.852 9 S CB 1.069 64.196 63.200 -0.122 0.000 1.119 9 S HN 1.936 nan 8.310 nan 0.000 0.465 10 S N 2.376 117.992 115.700 -0.140 0.000 2.576 10 S HA 0.142 4.603 4.470 -0.015 0.000 0.272 10 S C 1.632 176.290 174.600 0.097 0.000 1.352 10 S CA 0.155 58.252 58.200 -0.172 0.000 1.021 10 S CB 0.114 63.060 63.200 -0.423 0.000 0.887 10 S HN 1.340 nan 8.310 nan 0.000 0.542 11 L N -0.576 120.695 121.223 0.080 0.000 2.353 11 L HA 0.055 4.386 4.340 -0.015 0.000 0.220 11 L C 1.349 178.175 176.870 -0.074 0.000 1.133 11 L CA 1.752 56.599 54.840 0.012 0.000 0.798 11 L CB -0.912 41.096 42.059 -0.086 0.000 0.922 11 L HN 0.797 nan 8.230 nan 0.000 0.445 12 D N -0.802 119.568 120.400 -0.050 0.000 2.368 12 D HA 0.220 4.851 4.640 -0.015 0.000 0.218 12 D C 1.382 177.506 176.300 -0.293 0.000 1.112 12 D CA 0.303 54.252 54.000 -0.086 0.000 0.834 12 D CB 0.134 40.946 40.800 0.021 0.000 0.953 12 D HN 0.442 nan 8.370 nan 0.000 0.505 13 G N -0.002 108.626 108.800 -0.288 0.000 2.141 13 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.195 13 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.195 13 G C -0.745 173.680 174.900 -0.791 0.000 1.012 13 G CA -0.406 44.422 45.100 -0.454 0.000 0.696 13 G HN 0.289 nan 8.290 nan 0.000 0.508 14 Y N -0.465 119.768 120.300 -0.111 0.000 2.393 14 Y HA 0.610 5.151 4.550 -0.015 0.000 0.341 14 Y C 1.495 177.303 175.900 -0.153 0.000 0.988 14 Y CA -0.928 57.086 58.100 -0.143 0.000 1.078 14 Y CB 1.214 39.547 38.460 -0.212 0.000 1.203 14 Y HN 0.149 nan 8.280 nan 0.000 0.453 15 I N -1.367 119.272 120.570 0.115 0.000 4.035 15 I HA 0.402 4.562 4.170 -0.015 0.000 0.321 15 I C -0.476 175.805 176.117 0.273 0.000 1.289 15 I CA 0.151 61.565 61.300 0.189 0.000 1.236 15 I CB 0.637 38.708 38.000 0.117 0.000 1.076 15 I HN 0.252 nan 8.210 nan 0.000 0.418 16 V N 2.912 122.934 119.914 0.179 0.000 2.808 16 V HA 0.253 4.364 4.120 -0.015 0.000 0.308 16 V C -1.119 175.035 176.094 0.101 0.000 1.099 16 V CA -0.759 61.627 62.300 0.143 0.000 0.920 16 V CB 2.312 34.145 31.823 0.016 0.000 1.014 16 V HN 0.383 nan 8.190 nan 0.000 0.425 17 D N 2.567 123.046 120.400 0.131 0.000 2.398 17 D HA 0.090 4.721 4.640 -0.015 0.000 0.247 17 D C 1.202 177.503 176.300 0.001 0.000 1.227 17 D CA -0.044 53.948 54.000 -0.014 0.000 0.980 17 D CB 0.587 41.373 40.800 -0.024 0.000 1.106 17 D HN 0.737 nan 8.370 nan 0.000 0.493 18 E N 0.247 120.420 120.200 -0.045 0.000 2.160 18 E HA -0.287 4.053 4.350 -0.015 0.000 0.195 18 E C 0.541 177.159 176.600 0.029 0.000 0.991 18 E CA 1.182 57.568 56.400 -0.024 0.000 0.810 18 E CB -0.773 28.895 29.700 -0.054 0.000 0.742 18 E HN 0.567 nan 8.360 nan 0.000 0.466 19 N N 0.648 119.381 118.700 0.054 0.000 2.434 19 N HA -0.008 4.723 4.740 -0.015 0.000 0.196 19 N C -0.378 175.214 175.510 0.137 0.000 1.183 19 N CA 0.285 53.388 53.050 0.088 0.000 0.849 19 N CB 0.197 38.739 38.487 0.092 0.000 0.992 19 N HN 0.125 nan 8.380 nan 0.000 0.460 20 Q N -0.928 118.953 119.800 0.135 0.000 2.460 20 Q HA -0.198 4.133 4.340 -0.015 0.000 0.248 20 Q C -0.569 175.587 176.000 0.260 0.000 0.847 20 Q CA 1.000 56.912 55.803 0.183 0.000 1.214 20 Q CB -1.654 27.215 28.738 0.218 0.000 1.523 20 Q HN 0.556 nan 8.270 nan 0.000 0.602 21 S N -1.458 114.368 115.700 0.210 0.000 2.689 21 S HA 0.770 5.231 4.470 -0.015 0.000 0.306 21 S C 0.272 174.878 174.600 0.008 0.000 1.104 21 S CA -0.999 57.339 58.200 0.230 0.000 0.973 21 S CB 1.429 64.843 63.200 0.357 0.000 1.121 21 S HN 0.242 nan 8.310 nan 0.000 0.523 22 L N 1.069 122.180 121.223 -0.186 0.000 2.965 22 L HA 0.335 4.666 4.340 -0.015 0.000 0.254 22 L C 0.462 177.063 176.870 -0.448 0.000 1.220 22 L CA -0.124 54.403 54.840 -0.521 0.000 1.023 22 L CB -0.080 41.537 42.059 -0.737 0.000 1.355 22 L HN 0.605 nan 8.230 nan 0.000 0.545 23 D N 1.010 121.361 120.400 -0.082 0.000 2.178 23 D HA -0.207 4.424 4.640 -0.015 0.000 0.201 23 D C 1.959 178.230 176.300 -0.048 0.000 0.980 23 D CA 1.122 55.113 54.000 -0.015 0.000 0.842 23 D CB -0.004 40.859 40.800 0.104 0.000 0.948 23 D HN 0.534 nan 8.370 nan 0.000 0.472 24 W N 0.287 121.597 121.300 0.016 0.000 2.525 24 W HA -0.012 4.639 4.660 -0.015 0.000 0.259 24 W C 1.190 177.715 176.519 0.011 0.000 1.253 24 W CA 0.004 57.352 57.345 0.005 0.000 1.262 24 W CB -0.812 28.645 29.460 -0.004 0.000 1.122 24 W HN -0.017 nan 8.180 nan 0.000 0.607 25 L N 2.392 123.141 121.223 -0.790 0.000 2.357 25 L HA 0.062 4.393 4.340 -0.015 0.000 0.211 25 L C 2.575 179.296 176.870 -0.249 0.000 1.075 25 L CA 2.484 56.914 54.840 -0.683 0.000 0.830 25 L CB -0.793 40.531 42.059 -1.224 0.000 0.996 25 L HN -0.024 nan 8.230 nan 0.000 0.467 26 T N -4.522 109.907 114.554 -0.208 0.000 2.985 26 T HA 0.005 4.346 4.350 -0.015 0.000 0.266 26 T C 1.427 176.111 174.700 -0.027 0.000 1.076 26 T CA 1.030 63.069 62.100 -0.101 0.000 1.135 26 T CB -0.357 68.474 68.868 -0.062 0.000 0.890 26 T HN 0.191 nan 8.240 nan 0.000 0.480 27 S N 1.419 117.114 115.700 -0.008 0.000 2.573 27 S HA 0.297 4.757 4.470 -0.015 0.000 0.244 27 S C 0.283 174.903 174.600 0.033 0.000 0.984 27 S CA -0.646 57.564 58.200 0.016 0.000 1.001 27 S CB 0.013 63.223 63.200 0.017 0.000 0.788 27 S HN 0.324 nan 8.310 nan 0.000 0.456 28 R N 1.883 122.422 120.500 0.065 0.000 2.500 28 R HA 0.265 4.596 4.340 -0.015 0.000 0.275 28 R C -0.328 176.064 176.300 0.152 0.000 1.051 28 R CA -0.647 55.507 56.100 0.089 0.000 1.088 28 R CB 0.315 30.683 30.300 0.114 0.000 1.063 28 R HN 0.150 nan 8.270 nan 0.000 0.511 29 D N 1.151 121.622 120.400 0.119 0.000 2.425 29 D HA 0.201 4.832 4.640 -0.015 0.000 0.247 29 D C -0.719 175.722 176.300 0.235 0.000 1.147 29 D CA 0.089 54.167 54.000 0.129 0.000 0.879 29 D CB 0.388 41.237 40.800 0.081 0.000 1.179 29 D HN 0.246 nan 8.370 nan 0.000 0.456 30 I N 1.981 122.647 120.570 0.159 0.000 2.913 30 I HA 0.368 4.529 4.170 -0.015 0.000 0.302 30 I C -1.112 175.043 176.117 0.063 0.000 1.246 30 I CA -0.363 61.009 61.300 0.121 0.000 1.010 30 I CB 2.533 40.520 38.000 -0.022 0.000 1.259 30 I HN 0.327 nan 8.210 nan 0.000 0.434 31 T N 8.062 122.648 114.554 0.054 0.000 3.060 31 T HA 0.351 4.692 4.350 -0.015 0.000 0.367 31 T C -2.238 172.490 174.700 0.047 0.000 1.229 31 T CA -0.892 61.236 62.100 0.047 0.000 1.104 31 T CB 1.118 70.014 68.868 0.046 0.000 1.083 31 T HN 0.402 nan 8.240 nan 0.000 0.524 32 P HA -0.086 nan 4.420 nan 0.000 0.220 32 P C 1.197 178.549 177.300 0.088 0.000 1.148 32 P CA 0.868 64.026 63.100 0.097 0.000 0.803 32 P CB 0.151 31.925 31.700 0.123 0.000 0.782 33 D N -1.224 119.210 120.400 0.057 0.000 2.328 33 D HA 0.063 4.694 4.640 -0.015 0.000 0.226 33 D C 1.075 177.381 176.300 0.010 0.000 1.066 33 D CA 0.022 54.041 54.000 0.032 0.000 0.861 33 D CB -0.657 40.157 40.800 0.024 0.000 0.912 33 D HN 0.014 nan 8.370 nan 0.000 0.521 34 G N 0.654 109.462 108.800 0.014 0.000 2.531 34 G HA2 0.398 4.349 3.960 -0.015 0.000 0.281 34 G HA3 0.398 4.349 3.960 -0.015 0.000 0.281 34 G C -2.461 172.415 174.900 -0.039 0.000 1.382 34 G CA -1.435 43.658 45.100 -0.011 0.000 1.045 34 G HN -0.024 nan 8.290 nan 0.000 0.533 35 P HA -0.035 nan 4.420 nan 0.000 0.258 35 P C -0.398 176.846 177.300 -0.093 0.000 1.172 35 P CA 0.467 63.433 63.100 -0.223 0.000 0.762 35 P CB -0.065 31.529 31.700 -0.176 0.000 0.764 36 F N 0.328 120.277 119.950 -0.001 0.000 3.048 36 F HA -0.212 4.305 4.527 -0.016 0.000 0.287 36 F C 1.486 177.324 175.800 0.062 0.000 0.796 36 F CA 1.325 59.338 58.000 0.021 0.000 1.111 36 F CB -2.376 36.607 39.000 -0.028 0.000 1.320 36 F HN 0.426 nan 8.300 nan 0.000 0.430 37 G N -1.098 107.792 108.800 0.151 0.000 2.569 37 G HA2 0.186 4.137 3.960 -0.015 0.000 0.249 37 G HA3 0.186 4.137 3.960 -0.015 0.000 0.249 37 G C 0.471 175.478 174.900 0.179 0.000 1.216 37 G CA -0.037 45.149 45.100 0.143 0.000 0.845 37 G HN 0.315 nan 8.290 nan 0.000 0.568 38 Y N 0.116 120.462 120.300 0.077 0.000 2.207 38 Y HA -0.190 4.353 4.550 -0.012 0.000 0.287 38 Y C 2.644 178.571 175.900 0.045 0.000 1.156 38 Y CA 2.523 60.658 58.100 0.059 0.000 1.182 38 Y CB 0.090 38.588 38.460 0.064 0.000 0.979 38 Y HN 0.744 nan 8.280 nan 0.000 0.521 39 E N -0.450 119.804 120.200 0.088 0.000 2.051 39 E HA -0.279 4.062 4.350 -0.015 0.000 0.192 39 E C 2.030 178.566 176.600 -0.107 0.000 0.991 39 E CA 1.613 58.006 56.400 -0.011 0.000 0.799 39 E CB -0.130 29.610 29.700 0.066 0.000 0.748 39 E HN 0.534 nan 8.360 nan 0.000 0.449 40 Q N -0.214 119.546 119.800 -0.066 0.000 2.172 40 Q HA -0.099 4.232 4.340 -0.015 0.000 0.200 40 Q C 1.754 177.664 176.000 -0.150 0.000 0.964 40 Q CA 0.893 56.644 55.803 -0.087 0.000 0.855 40 Q CB -0.288 28.419 28.738 -0.051 0.000 0.918 40 Q HN 0.270 nan 8.270 nan 0.000 0.444 41 F N 0.445 120.189 119.950 -0.343 0.000 2.075 41 F HA -0.180 4.342 4.527 -0.009 0.000 0.297 41 F C 1.822 177.272 175.800 -0.583 0.000 1.113 41 F CA 0.940 58.626 58.000 -0.524 0.000 1.218 41 F CB -0.311 38.162 39.000 -0.879 0.000 0.984 41 F HN 0.107 nan 8.300 nan 0.000 0.472 42 I N 0.958 121.050 120.570 -0.798 0.000 2.493 42 I HA -0.202 3.959 4.170 -0.015 0.000 0.254 42 I C 2.110 177.941 176.117 -0.477 0.000 1.160 42 I CA 1.388 62.218 61.300 -0.783 0.000 1.445 42 I CB -0.704 36.790 38.000 -0.843 0.000 1.086 42 I HN 0.182 nan 8.210 nan 0.000 0.433 43 E N -0.293 119.691 120.200 -0.360 0.000 2.333 43 E HA -0.169 4.172 4.350 -0.015 0.000 0.198 43 E C 1.998 178.456 176.600 -0.236 0.000 1.007 43 E CA 1.569 57.835 56.400 -0.224 0.000 0.845 43 E CB -0.401 29.206 29.700 -0.156 0.000 0.766 43 E HN 0.676 nan 8.360 nan 0.000 0.507 44 T N -1.568 112.776 114.554 -0.350 0.000 3.100 44 T HA 0.085 4.426 4.350 -0.015 0.000 0.253 44 T C 0.918 175.449 174.700 -0.281 0.000 1.118 44 T CA -0.137 61.797 62.100 -0.277 0.000 1.058 44 T CB 0.181 68.887 68.868 -0.270 0.000 0.953 44 T HN -0.170 nan 8.240 nan 0.000 0.515 45 I N 1.877 122.234 120.570 -0.356 0.000 2.392 45 I HA 0.536 4.697 4.170 -0.015 0.000 0.295 45 I C 1.380 177.444 176.117 -0.088 0.000 0.985 45 I CA -0.907 60.242 61.300 -0.253 0.000 1.221 45 I CB 1.151 38.956 38.000 -0.327 0.000 1.366 45 I HN 0.299 nan 8.210 nan 0.000 0.467 46 G N 4.312 113.096 108.800 -0.027 0.000 2.944 46 G HA2 0.344 4.295 3.960 -0.015 0.000 0.220 46 G HA3 0.344 4.295 3.960 -0.015 0.000 0.220 46 G C -0.032 174.908 174.900 0.066 0.000 1.100 46 G CA 0.152 45.258 45.100 0.010 0.000 0.780 46 G HN 0.412 nan 8.290 nan 0.000 0.539 47 V N 0.039 120.004 119.914 0.086 0.000 3.147 47 V HA 0.672 4.782 4.120 -0.015 0.000 0.299 47 V C -1.915 174.263 176.094 0.139 0.000 1.302 47 V CA -0.852 61.529 62.300 0.136 0.000 1.015 47 V CB 2.297 34.184 31.823 0.107 0.000 1.086 47 V HN -0.006 nan 8.190 nan 0.000 0.437 48 L N 4.713 126.011 121.223 0.126 0.000 2.334 48 L HA 0.858 5.189 4.340 -0.015 0.000 0.273 48 L C -0.386 176.524 176.870 0.067 0.000 1.013 48 L CA -0.369 54.479 54.840 0.012 0.000 0.816 48 L CB 1.807 43.741 42.059 -0.209 0.000 1.278 48 L HN 0.575 nan 8.230 nan 0.000 0.431 49 V N 4.891 124.792 119.914 -0.022 0.000 2.760 49 V HA 0.832 4.942 4.120 -0.015 0.000 0.309 49 V C -0.926 175.175 176.094 0.012 0.000 1.077 49 V CA -0.424 61.918 62.300 0.069 0.000 0.910 49 V CB 1.870 33.730 31.823 0.062 0.000 1.008 49 V HN 0.836 nan 8.190 nan 0.000 0.424 50 M N 4.944 124.599 119.600 0.092 0.000 2.644 50 M HA 0.810 5.280 4.480 -0.015 0.000 0.273 50 M C -0.089 176.295 176.300 0.140 0.000 1.253 50 M CA -0.460 54.892 55.300 0.086 0.000 0.852 50 M CB 1.685 34.327 32.600 0.069 0.000 1.708 50 M HN 0.744 nan 8.290 nan 0.000 0.471 51 G N 0.154 109.036 108.800 0.137 0.000 2.621 51 G HA2 0.533 4.484 3.960 -0.015 0.000 0.271 51 G HA3 0.533 4.484 3.960 -0.015 0.000 0.271 51 G C 0.665 175.664 174.900 0.165 0.000 1.236 51 G CA -0.222 44.961 45.100 0.138 0.000 0.958 51 G HN 1.033 nan 8.290 nan 0.000 0.512 52 A N -0.355 122.554 122.820 0.148 0.000 1.898 52 A HA -0.005 4.306 4.320 -0.015 0.000 0.216 52 A C 2.642 180.364 177.584 0.230 0.000 1.181 52 A CA 2.301 54.445 52.037 0.178 0.000 0.620 52 A CB -0.670 18.413 19.000 0.137 0.000 0.819 52 A HN 0.534 nan 8.150 nan 0.000 0.442 53 S N -0.375 115.441 115.700 0.194 0.000 2.383 53 S HA -0.117 4.344 4.470 -0.015 0.000 0.227 53 S C 2.030 176.779 174.600 0.247 0.000 1.026 53 S CA 1.712 60.037 58.200 0.208 0.000 0.981 53 S CB -0.534 62.768 63.200 0.170 0.000 0.818 53 S HN 0.695 nan 8.310 nan 0.000 0.472 54 T N 0.989 115.673 114.554 0.217 0.000 2.708 54 T HA -0.126 4.214 4.350 -0.015 0.000 0.266 54 T C 1.560 176.425 174.700 0.276 0.000 1.037 54 T CA 1.455 63.684 62.100 0.214 0.000 1.146 54 T CB -0.478 68.480 68.868 0.150 0.000 0.865 54 T HN 0.501 nan 8.240 nan 0.000 0.435 55 Y N 2.002 122.395 120.300 0.155 0.000 2.145 55 Y HA -0.159 4.381 4.550 -0.017 0.000 0.286 55 Y C 2.327 178.310 175.900 0.139 0.000 1.145 55 Y CA 1.543 59.725 58.100 0.137 0.000 1.148 55 Y CB -0.293 38.230 38.460 0.105 0.000 0.981 55 Y HN 0.295 nan 8.280 nan 0.000 0.507 56 E N -0.607 119.701 120.200 0.180 0.000 2.085 56 E HA -0.292 4.048 4.350 -0.015 0.000 0.194 56 E C 2.038 178.688 176.600 0.084 0.000 0.994 56 E CA 1.214 57.663 56.400 0.083 0.000 0.801 56 E CB -0.708 29.096 29.700 0.173 0.000 0.743 56 E HN 0.675 nan 8.360 nan 0.000 0.453 57 W N 1.400 122.737 121.300 0.061 0.000 2.335 57 W HA -0.217 4.433 4.660 -0.017 0.000 0.311 57 W C 1.896 178.498 176.519 0.138 0.000 1.213 57 W CA 1.260 58.681 57.345 0.127 0.000 1.274 57 W CB -0.371 29.098 29.460 0.014 0.000 1.148 57 W HN -0.084 nan 8.180 nan 0.000 0.498 58 V N 1.582 121.628 119.914 0.220 0.000 2.324 58 V HA -0.327 3.784 4.120 -0.015 0.000 0.250 58 V C 2.367 178.308 176.094 -0.255 0.000 1.060 58 V CA 2.482 64.823 62.300 0.068 0.000 1.042 58 V CB -1.421 30.452 31.823 0.083 0.000 0.650 58 V HN 0.227 nan 8.190 nan 0.000 0.450 59 V N -2.246 117.407 119.914 -0.434 0.000 3.306 59 V HA 0.044 4.155 4.120 -0.015 0.000 0.264 59 V C 1.650 177.596 176.094 -0.247 0.000 1.149 59 V CA 1.423 63.472 62.300 -0.418 0.000 1.143 59 V CB -0.507 31.035 31.823 -0.468 0.000 0.767 59 V HN 0.635 nan 8.190 nan 0.000 0.476 60 E N -0.545 119.486 120.200 -0.282 0.000 2.498 60 E HA 0.220 4.561 4.350 -0.015 0.000 0.203 60 E C -0.580 175.514 176.600 -0.843 0.000 1.013 60 E CA -0.025 56.090 56.400 -0.475 0.000 0.927 60 E CB 0.309 29.705 29.700 -0.506 0.000 1.012 60 E HN 0.800 nan 8.360 nan 0.000 0.482 61 H N -0.609 118.236 119.070 -0.374 0.000 2.840 61 H HA 0.402 4.948 4.556 -0.016 0.000 0.340 61 H C 0.623 175.880 175.328 -0.117 0.000 1.004 61 H CA -0.016 55.835 56.048 -0.328 0.000 1.288 61 H CB 1.618 31.040 29.762 -0.566 0.000 1.607 61 H HN 0.183 nan 8.280 nan 0.000 0.522 62 G N 2.489 111.295 108.800 0.011 0.000 2.594 62 G HA2 -0.308 3.643 3.960 -0.015 0.000 0.297 62 G HA3 -0.308 3.643 3.960 -0.015 0.000 0.297 62 G C -0.208 174.749 174.900 0.095 0.000 1.273 62 G CA 0.752 45.889 45.100 0.061 0.000 0.974 62 G HN 0.777 nan 8.290 nan 0.000 0.552 63 D N -1.505 118.991 120.400 0.159 0.000 3.118 63 D HA 0.272 4.903 4.640 -0.015 0.000 0.259 63 D C -0.586 175.876 176.300 0.270 0.000 1.292 63 D CA -0.258 53.861 54.000 0.199 0.000 0.784 63 D CB -0.576 40.279 40.800 0.092 0.000 1.413 63 D HN 0.621 nan 8.370 nan 0.000 0.583 64 W N 2.978 124.385 121.300 0.179 0.000 2.489 64 W HA 0.391 5.041 4.660 -0.017 0.000 0.327 64 W C -0.495 176.151 176.519 0.212 0.000 1.436 64 W CA -0.391 57.075 57.345 0.202 0.000 1.315 64 W CB 0.520 30.119 29.460 0.232 0.000 1.373 64 W HN 0.101 nan 8.180 nan 0.000 0.557 65 S N 6.979 122.646 115.700 -0.055 0.000 2.437 65 S HA 0.608 5.068 4.470 -0.015 0.000 0.305 65 S C -1.109 173.277 174.600 -0.358 0.000 1.109 65 S CA -0.613 57.383 58.200 -0.341 0.000 1.099 65 S CB -0.064 63.038 63.200 -0.164 0.000 1.004 65 S HN 0.401 nan 8.310 nan 0.000 0.475 66 Y N 1.549 121.625 120.300 -0.373 0.000 2.536 66 Y HA 0.623 5.162 4.550 -0.018 0.000 0.347 66 Y C 0.288 176.127 175.900 -0.102 0.000 1.000 66 Y CA -1.361 56.621 58.100 -0.197 0.000 1.051 66 Y CB 0.614 38.888 38.460 -0.310 0.000 1.259 66 Y HN 0.367 nan 8.280 nan 0.000 0.468 67 D N 0.608 121.103 120.400 0.158 0.000 2.333 67 D HA 0.001 4.632 4.640 -0.015 0.000 0.208 67 D C -0.135 176.249 176.300 0.140 0.000 0.984 67 D CA 0.828 54.880 54.000 0.087 0.000 0.873 67 D CB 0.240 41.082 40.800 0.070 0.000 0.935 67 D HN 0.683 nan 8.370 nan 0.000 0.521 68 Q N 1.236 121.181 119.800 0.241 0.000 2.306 68 Q HA 0.294 4.625 4.340 -0.015 0.000 0.241 68 Q C -2.195 173.939 176.000 0.223 0.000 0.948 68 Q CA -1.448 54.470 55.803 0.193 0.000 0.886 68 Q CB 0.674 29.514 28.738 0.169 0.000 1.227 68 Q HN 0.014 nan 8.270 nan 0.000 0.457 69 P HA 0.200 nan 4.420 nan 0.000 0.272 69 P C -1.544 175.872 177.300 0.193 0.000 1.223 69 P CA -0.237 62.952 63.100 0.149 0.000 0.784 69 P CB 0.838 32.637 31.700 0.166 0.000 0.923 70 A N 2.654 125.529 122.820 0.092 0.000 2.365 70 A HA 0.630 4.941 4.320 -0.015 0.000 0.318 70 A C -1.276 176.305 177.584 -0.005 0.000 1.091 70 A CA -0.662 51.444 52.037 0.115 0.000 0.763 70 A CB 1.227 20.297 19.000 0.117 0.000 1.248 70 A HN 0.517 nan 8.150 nan 0.000 0.442 71 W N 2.012 123.311 121.300 -0.001 0.000 2.606 71 W HA 0.558 5.207 4.660 -0.019 0.000 0.332 71 W C -1.270 175.247 176.519 -0.003 0.000 1.052 71 W CA -0.438 56.910 57.345 0.005 0.000 1.223 71 W CB 2.298 31.767 29.460 0.016 0.000 1.383 71 W HN 0.478 nan 8.180 nan 0.000 0.524 72 V N 4.958 124.947 119.914 0.125 0.000 2.487 72 V HA 0.318 4.429 4.120 -0.015 0.000 0.298 72 V C 0.016 176.184 176.094 0.124 0.000 1.028 72 V CA -0.905 61.430 62.300 0.059 0.000 0.860 72 V CB 1.818 33.523 31.823 -0.198 0.000 0.991 72 V HN 0.291 nan 8.190 nan 0.000 0.427 73 L N 4.665 125.977 121.223 0.148 0.000 2.363 73 L HA 0.564 4.895 4.340 -0.015 0.000 0.286 73 L C 0.295 177.172 176.870 0.011 0.000 1.106 73 L CA 0.552 55.470 54.840 0.131 0.000 0.859 73 L CB 0.712 42.864 42.059 0.156 0.000 1.223 73 L HN 0.787 nan 8.230 nan 0.000 0.446 74 T N -0.259 114.245 114.554 -0.082 0.000 2.889 74 T HA 0.317 4.658 4.350 -0.015 0.000 0.315 74 T C 0.140 174.689 174.700 -0.252 0.000 1.291 74 T CA -0.534 61.494 62.100 -0.121 0.000 1.028 74 T CB 0.999 69.855 68.868 -0.021 0.000 1.235 74 T HN 0.611 nan 8.240 nan 0.000 0.491 75 H N 1.428 120.508 119.070 0.018 0.000 2.539 75 H HA 0.378 4.925 4.556 -0.015 0.000 0.269 75 H C 0.650 175.980 175.328 0.002 0.000 0.980 75 H CA 0.113 56.160 56.048 -0.002 0.000 1.152 75 H CB 0.334 30.096 29.762 0.001 0.000 1.407 75 H HN 0.048 nan 8.280 nan 0.000 0.564 76 R N 0.970 121.520 120.500 0.084 0.000 2.505 76 R HA 0.162 4.493 4.340 -0.015 0.000 0.284 76 R C -2.236 174.081 176.300 0.027 0.000 1.324 76 R CA -1.453 54.686 56.100 0.064 0.000 1.432 76 R CB 0.949 31.298 30.300 0.082 0.000 1.107 76 R HN 0.138 nan 8.270 nan 0.000 0.587 77 P HA -0.182 nan 4.420 nan 0.000 0.219 77 P C 0.737 178.038 177.300 0.002 0.000 1.146 77 P CA 1.070 64.162 63.100 -0.014 0.000 0.808 77 P CB 0.324 32.016 31.700 -0.013 0.000 0.779 78 E N -0.314 119.900 120.200 0.023 0.000 2.333 78 E HA -0.152 4.188 4.350 -0.015 0.000 0.198 78 E C 1.796 178.433 176.600 0.062 0.000 1.007 78 E CA 0.530 56.952 56.400 0.036 0.000 0.845 78 E CB -0.517 29.205 29.700 0.037 0.000 0.766 78 E HN 0.384 nan 8.360 nan 0.000 0.507 79 I N -1.391 119.227 120.570 0.079 0.000 2.530 79 I HA -0.074 4.086 4.170 -0.015 0.000 0.257 79 I C 1.107 177.369 176.117 0.242 0.000 1.179 79 I CA 0.101 61.497 61.300 0.159 0.000 1.440 79 I CB -0.626 37.503 38.000 0.215 0.000 1.087 79 I HN -0.180 nan 8.210 nan 0.000 0.440 80 A N 1.970 124.866 122.820 0.127 0.000 2.546 80 A HA 0.532 4.842 4.320 -0.015 0.000 0.243 80 A C 0.460 178.172 177.584 0.214 0.000 1.063 80 A CA 0.421 52.549 52.037 0.151 0.000 0.757 80 A CB -0.238 18.775 19.000 0.022 0.000 0.991 80 A HN 0.636 nan 8.150 nan 0.000 0.503 81 A N 2.098 125.108 122.820 0.316 0.000 2.325 81 A HA 0.589 4.900 4.320 -0.015 0.000 0.333 81 A C 0.723 178.395 177.584 0.148 0.000 1.155 81 A CA -0.493 51.656 52.037 0.187 0.000 0.814 81 A CB 0.543 19.631 19.000 0.147 0.000 1.206 81 A HN 0.873 nan 8.150 nan 0.000 0.482 82 E N 0.892 121.136 120.200 0.074 0.000 2.204 82 E HA -0.163 4.178 4.350 -0.015 0.000 0.194 82 E C 1.919 178.517 176.600 -0.004 0.000 0.989 82 E CA 1.454 57.872 56.400 0.029 0.000 0.824 82 E CB -0.082 29.621 29.700 0.005 0.000 0.756 82 E HN 0.830 nan 8.360 nan 0.000 0.477 83 S N 0.317 116.022 115.700 0.008 0.000 2.447 83 S HA -0.139 4.322 4.470 -0.015 0.000 0.233 83 S C 0.668 175.077 174.600 -0.320 0.000 1.006 83 S CA 0.801 58.933 58.200 -0.114 0.000 0.957 83 S CB -0.164 63.030 63.200 -0.011 0.000 0.773 83 S HN 0.280 nan 8.310 nan 0.000 0.507 84 H N 1.781 120.850 119.070 -0.002 0.000 2.429 84 H HA 0.482 5.029 4.556 -0.015 0.000 0.231 84 H C -2.950 172.474 175.328 0.160 0.000 1.416 84 H CA -1.828 54.251 56.048 0.050 0.000 1.443 84 H CB 0.583 30.397 29.762 0.086 0.000 1.591 84 H HN 0.314 nan 8.280 nan 0.000 0.507 85 P HA 0.093 nan 4.420 nan 0.000 0.267 85 P C -0.328 176.991 177.300 0.032 0.000 1.200 85 P CA -0.218 62.911 63.100 0.049 0.000 0.772 85 P CB 0.883 32.568 31.700 -0.024 0.000 0.855 86 M N -0.808 118.748 119.600 -0.074 0.000 2.773 86 M HA 0.578 5.049 4.480 -0.015 0.000 0.270 86 M C -1.216 174.892 176.300 -0.319 0.000 1.238 86 M CA -1.004 54.179 55.300 -0.195 0.000 0.832 86 M CB 1.382 33.862 32.600 -0.201 0.000 1.672 86 M HN 0.009 nan 8.290 nan 0.000 0.480 87 Q N 0.925 120.414 119.800 -0.518 0.000 2.325 87 Q HA 0.753 5.084 4.340 -0.015 0.000 0.262 87 Q C -1.815 174.000 176.000 -0.307 0.000 0.968 87 Q CA -0.648 54.826 55.803 -0.548 0.000 0.877 87 Q CB 1.722 29.799 28.738 -1.102 0.000 1.253 87 Q HN 0.744 nan 8.270 nan 0.000 0.448 88 V N 5.284 125.122 119.914 -0.126 0.000 2.686 88 V HA 0.410 4.521 4.120 -0.015 0.000 0.295 88 V C -0.376 175.829 176.094 0.185 0.000 1.055 88 V CA -0.029 62.268 62.300 -0.005 0.000 1.050 88 V CB 0.489 32.282 31.823 -0.050 0.000 0.984 88 V HN 0.795 nan 8.190 nan 0.000 0.482 89 F N 3.212 123.209 119.950 0.079 0.000 2.601 89 F HA 0.664 5.183 4.527 -0.014 0.000 0.309 89 F C -0.291 175.506 175.800 -0.005 0.000 1.089 89 F CA -0.234 57.827 58.000 0.101 0.000 0.940 89 F CB 2.189 41.310 39.000 0.201 0.000 1.273 89 F HN 0.410 nan 8.300 nan 0.000 0.450 90 S N 3.465 118.710 115.700 -0.758 0.000 2.557 90 S HA 0.866 5.327 4.470 -0.015 0.000 0.291 90 S C -0.270 173.952 174.600 -0.631 0.000 1.116 90 S CA 0.433 58.327 58.200 -0.510 0.000 0.992 90 S CB 1.105 64.087 63.200 -0.363 0.000 1.028 90 S HN 1.843 nan 8.310 nan 0.000 0.484 91 G N 3.468 112.154 108.800 -0.189 0.000 2.341 91 G HA2 -0.032 3.919 3.960 -0.015 0.000 0.196 91 G HA3 -0.032 3.919 3.960 -0.015 0.000 0.196 91 G C -1.248 173.766 174.900 0.190 0.000 1.231 91 G CA -0.287 44.795 45.100 -0.030 0.000 1.155 91 G HN 0.756 nan 8.290 nan 0.000 0.529 92 D N 1.212 121.735 120.400 0.205 0.000 2.339 92 D HA 0.349 4.980 4.640 -0.015 0.000 0.256 92 D C 2.106 178.469 176.300 0.104 0.000 1.214 92 D CA 0.496 54.568 54.000 0.119 0.000 0.877 92 D CB 1.357 42.201 40.800 0.074 0.000 1.111 92 D HN 1.156 nan 8.370 nan 0.000 0.478 93 V N 3.133 122.962 119.914 -0.141 0.000 2.594 93 V HA -0.172 3.939 4.120 -0.015 0.000 0.253 93 V C 2.070 177.965 176.094 -0.332 0.000 1.069 93 V CA 1.674 63.714 62.300 -0.432 0.000 1.082 93 V CB -1.151 29.997 31.823 -1.126 0.000 0.680 93 V HN 0.530 nan 8.190 nan 0.000 0.469 94 A N 0.176 122.874 122.820 -0.203 0.000 2.019 94 A HA -0.136 4.174 4.320 -0.015 0.000 0.219 94 A C 2.185 179.743 177.584 -0.044 0.000 1.164 94 A CA 1.696 53.674 52.037 -0.098 0.000 0.644 94 A CB -0.419 18.539 19.000 -0.070 0.000 0.805 94 A HN 0.626 nan 8.150 nan 0.000 0.449 95 E N -0.836 119.344 120.200 -0.035 0.000 2.230 95 E HA -0.057 4.284 4.350 -0.015 0.000 0.192 95 E C 1.817 178.334 176.600 -0.139 0.000 0.987 95 E CA 0.625 57.030 56.400 0.010 0.000 0.841 95 E CB -0.245 29.560 29.700 0.174 0.000 0.783 95 E HN 0.551 nan 8.360 nan 0.000 0.481 96 L N 0.906 121.852 121.223 -0.461 0.000 2.179 96 L HA -0.058 4.272 4.340 -0.015 0.000 0.208 96 L C 2.272 178.910 176.870 -0.386 0.000 1.096 96 L CA 1.570 55.949 54.840 -0.767 0.000 0.779 96 L CB -0.574 40.695 42.059 -1.317 0.000 0.922 96 L HN 0.151 nan 8.230 nan 0.000 0.443 97 H N 0.387 119.306 119.070 -0.251 0.000 2.352 97 H HA -0.092 4.455 4.556 -0.014 0.000 0.299 97 H C -0.638 174.606 175.328 -0.139 0.000 1.097 97 H CA 2.178 58.160 56.048 -0.110 0.000 1.311 97 H CB -0.783 28.996 29.762 0.028 0.000 1.377 97 H HN 0.296 nan 8.280 nan 0.000 0.504 98 P HA -0.098 nan 4.420 nan 0.000 0.218 98 P C 1.418 178.593 177.300 -0.208 0.000 1.149 98 P CA 1.375 64.398 63.100 -0.128 0.000 0.817 98 P CB -0.026 31.651 31.700 -0.039 0.000 0.785 99 E N 0.233 120.279 120.200 -0.258 0.000 2.072 99 E HA -0.137 4.204 4.350 -0.015 0.000 0.191 99 E C 1.867 178.166 176.600 -0.501 0.000 0.985 99 E CA 1.160 57.375 56.400 -0.309 0.000 0.801 99 E CB -1.274 28.253 29.700 -0.288 0.000 0.750 99 E HN 0.119 nan 8.360 nan 0.000 0.452 100 L N -0.410 120.410 121.223 -0.671 0.000 2.012 100 L HA -0.200 4.131 4.340 -0.015 0.000 0.210 100 L C 2.507 179.126 176.870 -0.418 0.000 1.073 100 L CA 1.277 55.721 54.840 -0.660 0.000 0.748 100 L CB -0.800 40.911 42.059 -0.579 0.000 0.891 100 L HN 0.066 nan 8.230 nan 0.000 0.431 101 V N 0.306 119.968 119.914 -0.419 0.000 2.287 101 V HA -0.317 3.794 4.120 -0.015 0.000 0.248 101 V C 2.801 178.799 176.094 -0.161 0.000 1.053 101 V CA 1.941 64.080 62.300 -0.269 0.000 1.027 101 V CB -0.966 30.715 31.823 -0.237 0.000 0.646 101 V HN 0.506 nan 8.190 nan 0.000 0.447 102 A N -0.236 122.493 122.820 -0.152 0.000 1.972 102 A HA -0.063 4.248 4.320 -0.015 0.000 0.219 102 A C 2.298 179.849 177.584 -0.055 0.000 1.169 102 A CA 1.943 53.929 52.037 -0.084 0.000 0.635 102 A CB -0.584 18.378 19.000 -0.064 0.000 0.810 102 A HN 0.597 nan 8.150 nan 0.000 0.446 103 A N -0.745 122.026 122.820 -0.082 0.000 2.123 103 A HA 0.431 4.742 4.320 -0.015 0.000 0.214 103 A C 2.146 179.749 177.584 0.032 0.000 1.152 103 A CA 1.202 53.253 52.037 0.024 0.000 0.728 103 A CB -0.530 18.519 19.000 0.081 0.000 0.814 103 A HN 0.938 nan 8.150 nan 0.000 0.464 104 A N -1.040 121.762 122.820 -0.029 0.000 2.206 104 A HA 0.397 4.707 4.320 -0.015 0.000 0.211 104 A C 1.689 179.263 177.584 -0.016 0.000 1.158 104 A CA 1.003 53.030 52.037 -0.017 0.000 0.761 104 A CB -1.026 17.944 19.000 -0.051 0.000 0.801 104 A HN 1.778 nan 8.150 nan 0.000 0.473 105 G N -1.459 107.332 108.800 -0.015 0.000 2.295 105 G HA2 0.127 4.077 3.960 -0.015 0.000 0.287 105 G HA3 0.127 4.077 3.960 -0.015 0.000 0.287 105 G C 1.446 176.326 174.900 -0.033 0.000 1.055 105 G CA 0.802 45.892 45.100 -0.016 0.000 0.922 105 G HN 2.020 nan 8.290 nan 0.000 0.503 106 G N -1.514 107.262 108.800 -0.040 0.000 2.196 106 G HA2 -0.342 3.609 3.960 -0.015 0.000 0.268 106 G HA3 -0.342 3.609 3.960 -0.015 0.000 0.268 106 G C 0.714 175.569 174.900 -0.075 0.000 0.975 106 G CA 1.701 46.768 45.100 -0.055 0.000 0.648 106 G HN 0.968 nan 8.290 nan 0.000 0.538 107 K N -0.123 120.240 120.400 -0.062 0.000 2.632 107 K HA 0.510 4.821 4.320 -0.015 0.000 0.267 107 K C -0.367 176.216 176.600 -0.029 0.000 1.028 107 K CA -0.784 55.461 56.287 -0.071 0.000 1.045 107 K CB 0.413 32.868 32.500 -0.075 0.000 1.400 107 K HN 0.065 nan 8.250 nan 0.000 0.522 108 D N 0.379 120.768 120.400 -0.019 0.000 2.340 108 D HA 0.236 4.867 4.640 -0.015 0.000 0.251 108 D C -0.776 175.529 176.300 0.008 0.000 1.080 108 D CA -0.415 53.595 54.000 0.018 0.000 0.971 108 D CB 1.443 42.264 40.800 0.035 0.000 1.137 108 D HN -0.028 nan 8.370 nan 0.000 0.475 109 V N 1.674 121.607 119.914 0.032 0.000 2.407 109 V HA 0.151 4.262 4.120 -0.015 0.000 0.278 109 V C -0.587 175.609 176.094 0.169 0.000 1.037 109 V CA -0.811 61.513 62.300 0.040 0.000 0.900 109 V CB 1.178 32.969 31.823 -0.053 0.000 0.983 109 V HN 0.463 nan 8.190 nan 0.000 0.459 110 W N 6.183 127.483 121.300 0.000 0.000 2.314 110 W HA 0.578 5.228 4.660 -0.016 0.000 0.310 110 W C -0.602 175.964 176.519 0.080 0.000 1.075 110 W CA -1.376 56.038 57.345 0.115 0.000 1.253 110 W CB 1.202 30.781 29.460 0.198 0.000 1.238 110 W HN 0.344 nan 8.180 nan 0.000 0.440 111 V N 8.921 129.002 119.914 0.279 0.000 2.387 111 V HA -0.028 4.083 4.120 -0.015 0.000 0.260 111 V C 0.878 177.006 176.094 0.056 0.000 1.054 111 V CA -0.098 62.208 62.300 0.010 0.000 0.967 111 V CB 0.573 32.341 31.823 -0.092 0.000 1.036 111 V HN 0.565 nan 8.190 nan 0.000 0.481 112 V N 4.239 123.949 119.914 -0.340 0.000 2.548 112 V HA 0.299 4.409 4.120 -0.015 0.000 0.249 112 V C 1.237 177.390 176.094 0.097 0.000 1.055 112 V CA 1.640 63.691 62.300 -0.415 0.000 1.065 112 V CB -0.781 30.678 31.823 -0.607 0.000 0.681 112 V HN 1.121 nan 8.190 nan 0.000 0.462 113 G N -1.906 106.970 108.800 0.127 0.000 2.368 113 G HA2 0.412 4.362 3.960 -0.015 0.000 0.302 113 G HA3 0.412 4.362 3.960 -0.015 0.000 0.302 113 G C -0.232 174.724 174.900 0.094 0.000 1.329 113 G CA -0.435 44.771 45.100 0.178 0.000 0.935 113 G HN 0.487 nan 8.290 nan 0.000 0.590 114 G N -1.108 107.746 108.800 0.091 0.000 2.531 114 G HA2 0.568 4.519 3.960 -0.015 0.000 0.253 114 G HA3 0.568 4.519 3.960 -0.015 0.000 0.253 114 G C 1.468 176.400 174.900 0.053 0.000 1.439 114 G CA 0.538 45.700 45.100 0.104 0.000 1.056 114 G HN 1.747 nan 8.290 nan 0.000 0.555 115 G N 0.018 108.864 108.800 0.078 0.000 2.422 115 G HA2 -0.155 3.796 3.960 -0.015 0.000 0.218 115 G HA3 -0.155 3.796 3.960 -0.015 0.000 0.218 115 G C 1.376 176.258 174.900 -0.031 0.000 1.140 115 G CA 1.598 46.711 45.100 0.020 0.000 0.775 115 G HN 0.656 nan 8.290 nan 0.000 0.545 116 D N 1.012 121.421 120.400 0.015 0.000 2.117 116 D HA -0.121 4.510 4.640 -0.015 0.000 0.197 116 D C 2.467 178.774 176.300 0.011 0.000 0.987 116 D CA 1.130 55.141 54.000 0.019 0.000 0.829 116 D CB -0.806 40.019 40.800 0.043 0.000 0.961 116 D HN 0.241 nan 8.370 nan 0.000 0.460 117 V N 1.724 121.652 119.914 0.024 0.000 2.295 117 V HA -0.210 3.901 4.120 -0.015 0.000 0.246 117 V C 2.997 179.154 176.094 0.105 0.000 1.049 117 V CA 1.932 64.281 62.300 0.082 0.000 1.024 117 V CB -0.994 30.907 31.823 0.129 0.000 0.648 117 V HN 0.397 nan 8.190 nan 0.000 0.447 118 A N 0.119 122.855 122.820 -0.139 0.000 1.883 118 A HA -0.188 4.123 4.320 -0.015 0.000 0.217 118 A C 2.447 179.999 177.584 -0.052 0.000 1.186 118 A CA 2.317 54.168 52.037 -0.311 0.000 0.624 118 A CB -0.955 17.270 19.000 -1.292 0.000 0.822 118 A HN 0.603 nan 8.150 nan 0.000 0.444 119 A N -0.846 121.943 122.820 -0.052 0.000 1.940 119 A HA -0.256 4.055 4.320 -0.015 0.000 0.219 119 A C 2.109 179.703 177.584 0.018 0.000 1.176 119 A CA 1.846 53.891 52.037 0.014 0.000 0.631 119 A CB -0.589 18.416 19.000 0.009 0.000 0.814 119 A HN 0.695 nan 8.150 nan 0.000 0.446 120 Q N -1.603 118.192 119.800 -0.008 0.000 2.050 120 Q HA -0.148 4.183 4.340 -0.015 0.000 0.202 120 Q C 1.815 177.730 176.000 -0.142 0.000 0.980 120 Q CA 1.677 57.422 55.803 -0.095 0.000 0.840 120 Q CB -0.302 28.333 28.738 -0.171 0.000 0.898 120 Q HN 0.729 nan 8.270 nan 0.000 0.424 121 F N -0.281 119.646 119.950 -0.038 0.000 2.134 121 F HA -0.200 4.319 4.527 -0.014 0.000 0.299 121 F C 2.235 178.026 175.800 -0.015 0.000 1.097 121 F CA 0.814 58.792 58.000 -0.038 0.000 1.264 121 F CB -0.379 38.605 39.000 -0.026 0.000 1.001 121 F HN -0.112 nan 8.300 nan 0.000 0.479 122 V N -0.264 119.764 119.914 0.191 0.000 2.358 122 V HA -0.273 3.838 4.120 -0.015 0.000 0.246 122 V C 2.515 178.639 176.094 0.050 0.000 1.047 122 V CA 1.708 64.107 62.300 0.165 0.000 1.035 122 V CB -1.293 30.671 31.823 0.236 0.000 0.658 122 V HN 0.351 nan 8.190 nan 0.000 0.452 123 A N -0.159 122.671 122.820 0.018 0.000 2.067 123 A HA 0.061 4.372 4.320 -0.015 0.000 0.219 123 A C 2.165 179.726 177.584 -0.038 0.000 1.158 123 A CA 1.554 53.579 52.037 -0.020 0.000 0.661 123 A CB -0.441 18.543 19.000 -0.027 0.000 0.801 123 A HN 0.573 nan 8.150 nan 0.000 0.452 124 A N -1.423 121.368 122.820 -0.048 0.000 2.251 124 A HA 0.327 4.638 4.320 -0.015 0.000 0.209 124 A C 0.751 178.305 177.584 -0.050 0.000 1.187 124 A CA 0.944 52.941 52.037 -0.066 0.000 0.823 124 A CB -0.299 18.630 19.000 -0.118 0.000 0.846 124 A HN 0.476 nan 8.150 nan 0.000 0.486 125 D N -2.046 118.338 120.400 -0.027 0.000 2.907 125 D HA -0.145 4.485 4.640 -0.015 0.000 0.226 125 D C 0.284 176.575 176.300 -0.016 0.000 1.141 125 D CA 0.955 54.939 54.000 -0.027 0.000 0.779 125 D CB -1.591 39.182 40.800 -0.045 0.000 1.095 125 D HN 0.451 nan 8.370 nan 0.000 0.430 126 L N -0.516 120.713 121.223 0.010 0.000 2.766 126 L HA 0.258 4.588 4.340 -0.015 0.000 0.242 126 L C 0.629 177.531 176.870 0.054 0.000 1.136 126 L CA -0.394 54.403 54.840 -0.071 0.000 0.933 126 L CB 0.359 42.304 42.059 -0.191 0.000 1.241 126 L HN 0.081 nan 8.230 nan 0.000 0.522 127 I N 0.901 121.577 120.570 0.177 0.000 2.325 127 I HA 0.059 4.220 4.170 -0.015 0.000 0.291 127 I C 0.747 177.040 176.117 0.294 0.000 1.019 127 I CA 0.319 61.769 61.300 0.249 0.000 1.302 127 I CB 1.219 39.441 38.000 0.370 0.000 1.401 127 I HN 0.108 nan 8.210 nan 0.000 0.485 128 D N 4.812 125.346 120.400 0.224 0.000 2.271 128 D HA 0.058 4.688 4.640 -0.015 0.000 0.206 128 D C 0.169 176.623 176.300 0.256 0.000 0.967 128 D CA 0.876 55.008 54.000 0.221 0.000 0.867 128 D CB 0.950 41.831 40.800 0.134 0.000 0.960 128 D HN 0.592 nan 8.370 nan 0.000 0.509 129 E N 0.192 120.504 120.200 0.186 0.000 2.366 129 E HA 0.451 4.792 4.350 -0.015 0.000 0.278 129 E C -0.705 175.881 176.600 -0.024 0.000 0.923 129 E CA -0.566 55.888 56.400 0.090 0.000 0.761 129 E CB 3.012 32.756 29.700 0.073 0.000 1.231 129 E HN -0.007 nan 8.360 nan 0.000 0.443 130 I N -0.459 120.003 120.570 -0.181 0.000 2.465 130 I HA 0.632 4.793 4.170 -0.015 0.000 0.291 130 I C -0.820 175.194 176.117 -0.172 0.000 1.014 130 I CA -0.973 60.193 61.300 -0.225 0.000 1.093 130 I CB 1.347 39.046 38.000 -0.502 0.000 1.267 130 I HN 0.410 nan 8.210 nan 0.000 0.431 131 I N 6.234 126.636 120.570 -0.279 0.000 2.468 131 I HA 0.446 4.607 4.170 -0.015 0.000 0.285 131 I C -0.807 174.964 176.117 -0.577 0.000 1.039 131 I CA -0.865 60.176 61.300 -0.431 0.000 1.074 131 I CB 2.170 39.949 38.000 -0.368 0.000 1.228 131 I HN 0.349 nan 8.210 nan 0.000 0.436 132 V N 4.542 124.139 119.914 -0.528 0.000 2.495 132 V HA 0.381 4.492 4.120 -0.015 0.000 0.298 132 V C 0.014 175.721 176.094 -0.645 0.000 1.031 132 V CA -0.461 61.458 62.300 -0.636 0.000 0.871 132 V CB 1.994 33.428 31.823 -0.649 0.000 0.988 132 V HN 0.717 nan 8.190 nan 0.000 0.432 133 S N 4.453 119.802 115.700 -0.585 0.000 2.461 133 S HA 0.553 5.014 4.470 -0.015 0.000 0.322 133 S C -0.829 173.774 174.600 0.004 0.000 1.063 133 S CA -0.352 57.675 58.200 -0.289 0.000 1.120 133 S CB 0.106 63.059 63.200 -0.412 0.000 0.968 133 S HN 0.533 nan 8.310 nan 0.000 0.467 134 Y N 2.070 122.477 120.300 0.178 0.000 2.359 134 Y HA 0.469 5.010 4.550 -0.015 0.000 0.334 134 Y C 0.814 176.807 175.900 0.155 0.000 1.058 134 Y CA -0.546 57.649 58.100 0.159 0.000 1.244 134 Y CB 0.430 38.924 38.460 0.057 0.000 1.187 134 Y HN 0.694 nan 8.280 nan 0.000 0.510 135 A N 5.935 128.923 122.820 0.280 0.000 2.304 135 A HA 0.430 4.741 4.320 -0.015 0.000 0.271 135 A C -2.176 175.364 177.584 -0.073 0.000 1.091 135 A CA -1.694 50.257 52.037 -0.143 0.000 0.812 135 A CB -0.030 19.101 19.000 0.218 0.000 1.056 135 A HN 0.574 nan 8.150 nan 0.000 0.489 136 P HA 0.254 nan 4.420 nan 0.000 0.212 136 P C -0.663 176.612 177.300 -0.043 0.000 1.816 136 P CA -0.036 63.005 63.100 -0.099 0.000 0.944 136 P CB -0.920 30.701 31.700 -0.132 0.000 1.896 137 C N -1.727 117.565 119.300 -0.012 0.000 3.239 137 C HA 0.848 5.299 4.460 -0.015 0.000 0.317 137 C C 0.131 175.087 174.990 -0.056 0.000 1.310 137 C CA -0.701 58.308 59.018 -0.015 0.000 1.371 137 C CB 1.605 29.366 27.740 0.036 0.000 1.714 137 C HN 0.375 nan 8.230 nan 0.000 0.473 138 T N -0.116 114.399 114.554 -0.064 0.000 2.925 138 T HA 0.663 5.004 4.350 -0.015 0.000 0.285 138 T C 0.250 174.876 174.700 -0.123 0.000 1.021 138 T CA -0.736 61.321 62.100 -0.072 0.000 1.042 138 T CB 1.270 70.117 68.868 -0.035 0.000 1.037 138 T HN 0.770 nan 8.240 nan 0.000 0.481 139 L N 0.987 122.132 121.223 -0.131 0.000 2.609 139 L HA 0.382 4.712 4.340 -0.015 0.000 0.230 139 L C 2.375 179.102 176.870 -0.238 0.000 1.064 139 L CA 0.328 55.035 54.840 -0.222 0.000 0.873 139 L CB -0.434 41.407 42.059 -0.365 0.000 1.139 139 L HN 1.104 nan 8.230 nan 0.000 0.490 140 G N 1.088 109.788 108.800 -0.165 0.000 2.609 140 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.235 140 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.235 140 G C 0.360 174.895 174.900 -0.607 0.000 1.177 140 G CA 0.532 45.498 45.100 -0.223 0.000 0.707 140 G HN 0.426 nan 8.290 nan 0.000 0.513 141 V N -3.367 115.997 119.914 -0.918 0.000 3.178 141 V HA 1.022 5.132 4.120 -0.015 0.000 0.302 141 V C 0.346 175.909 176.094 -0.887 0.000 1.262 141 V CA 0.470 62.224 62.300 -0.910 0.000 1.030 141 V CB 1.455 33.054 31.823 -0.373 0.000 1.074 141 V HN 2.404 nan 8.190 nan 0.000 0.438 142 G N 0.918 109.401 108.800 -0.527 0.000 2.340 142 G HA2 0.374 4.325 3.960 -0.015 0.000 0.282 142 G HA3 0.374 4.325 3.960 -0.015 0.000 0.282 142 G C -0.660 174.279 174.900 0.065 0.000 1.312 142 G CA -0.288 44.707 45.100 -0.174 0.000 0.942 142 G HN 1.566 nan 8.290 nan 0.000 0.495 143 S N 0.389 116.163 115.700 0.124 0.000 2.528 143 S HA 0.499 4.960 4.470 -0.015 0.000 0.277 143 S C 0.578 175.313 174.600 0.225 0.000 1.297 143 S CA -0.366 57.924 58.200 0.151 0.000 1.052 143 S CB 0.963 64.225 63.200 0.104 0.000 0.917 143 S HN 0.620 nan 8.310 nan 0.000 0.492 144 R N 1.212 121.821 120.500 0.181 0.000 2.490 144 R HA 0.167 4.498 4.340 -0.015 0.000 0.280 144 R C 1.361 177.684 176.300 0.038 0.000 1.077 144 R CA -0.360 55.789 56.100 0.083 0.000 1.065 144 R CB 0.584 30.922 30.300 0.063 0.000 1.003 144 R HN 0.526 nan 8.270 nan 0.000 0.470 145 V N 3.986 123.879 119.914 -0.035 0.000 2.407 145 V HA -0.089 4.021 4.120 -0.015 0.000 0.248 145 V C 0.284 176.459 176.094 0.135 0.000 1.055 145 V CA 1.723 64.049 62.300 0.043 0.000 1.049 145 V CB -0.137 31.649 31.823 -0.060 0.000 0.662 145 V HN 0.503 nan 8.190 nan 0.000 0.455 146 L N 1.933 123.188 121.223 0.053 0.000 2.487 146 L HA 0.486 4.817 4.340 -0.015 0.000 0.261 146 L C -2.680 174.210 176.870 0.033 0.000 1.223 146 L CA -1.146 53.734 54.840 0.066 0.000 0.883 146 L CB 1.658 43.773 42.059 0.094 0.000 1.065 146 L HN 0.051 nan 8.230 nan 0.000 0.488 147 P HA 0.268 nan 4.420 nan 0.000 0.225 147 P C -0.666 176.649 177.300 0.025 0.000 1.813 147 P CA 0.011 63.126 63.100 0.025 0.000 1.013 147 P CB -0.236 31.485 31.700 0.035 0.000 1.961 148 M N -1.016 118.600 119.600 0.026 0.000 3.147 148 M HA 0.458 4.928 4.480 -0.015 0.000 0.276 148 M C -1.689 174.624 176.300 0.022 0.000 1.211 148 M CA -1.150 54.164 55.300 0.023 0.000 0.820 148 M CB 2.062 34.680 32.600 0.030 0.000 1.621 148 M HN -0.278 nan 8.290 nan 0.000 0.507 149 R N 1.594 122.099 120.500 0.008 0.000 2.221 149 R HA 0.686 5.017 4.340 -0.015 0.000 0.327 149 R C -0.871 175.420 176.300 -0.015 0.000 1.033 149 R CA -0.153 55.944 56.100 -0.005 0.000 0.887 149 R CB 1.416 31.704 30.300 -0.020 0.000 1.057 149 R HN 0.879 nan 8.270 nan 0.000 0.455 150 S N 1.567 117.259 115.700 -0.013 0.000 2.565 150 S HA 0.430 4.891 4.470 -0.015 0.000 0.269 150 S C -1.141 173.337 174.600 -0.203 0.000 1.153 150 S CA -1.201 56.932 58.200 -0.112 0.000 0.835 150 S CB 2.641 65.852 63.200 0.018 0.000 1.122 150 S HN 0.391 nan 8.310 nan 0.000 0.462 151 E N 0.342 120.234 120.200 -0.514 0.000 2.238 151 E HA 0.548 4.889 4.350 -0.015 0.000 0.267 151 E C -1.583 174.560 176.600 -0.761 0.000 0.887 151 E CA -0.247 55.907 56.400 -0.410 0.000 0.769 151 E CB 1.861 31.417 29.700 -0.241 0.000 1.187 151 E HN 0.761 nan 8.360 nan 0.000 0.416 152 W N 0.348 121.638 121.300 -0.016 0.000 3.060 152 W HA 0.519 5.169 4.660 -0.016 0.000 0.346 152 W C -0.768 175.830 176.519 0.132 0.000 1.194 152 W CA -0.730 56.648 57.345 0.056 0.000 1.105 152 W CB 0.915 30.398 29.460 0.038 0.000 1.487 152 W HN 0.096 nan 8.180 nan 0.000 0.592 153 V N 2.660 122.855 119.914 0.470 0.000 2.448 153 V HA 0.290 4.400 4.120 -0.015 0.000 0.295 153 V C -0.494 175.837 176.094 0.396 0.000 1.025 153 V CA -1.073 61.431 62.300 0.339 0.000 0.859 153 V CB 1.032 32.982 31.823 0.211 0.000 0.988 153 V HN 0.397 nan 8.190 nan 0.000 0.431 154 L N 3.997 125.429 121.223 0.348 0.000 2.455 154 L HA 0.220 4.551 4.340 -0.015 0.000 0.272 154 L C 0.927 177.799 176.870 0.002 0.000 1.174 154 L CA 0.792 55.688 54.840 0.094 0.000 0.869 154 L CB 0.655 42.754 42.059 0.066 0.000 1.130 154 L HN 0.831 nan 8.230 nan 0.000 0.474 155 D N 2.575 122.916 120.400 -0.099 0.000 2.278 155 D HA 0.073 4.704 4.640 -0.015 0.000 0.228 155 D C -0.162 176.109 176.300 -0.050 0.000 1.020 155 D CA 0.875 54.855 54.000 -0.032 0.000 0.922 155 D CB 0.409 41.210 40.800 0.002 0.000 1.051 155 D HN 0.677 nan 8.370 nan 0.000 0.452 156 D N -2.375 117.971 120.400 -0.090 0.000 2.725 156 D HA 0.262 4.892 4.640 -0.015 0.000 0.292 156 D C -1.330 174.942 176.300 -0.047 0.000 1.288 156 D CA -0.413 53.569 54.000 -0.031 0.000 0.784 156 D CB 1.298 42.132 40.800 0.057 0.000 1.308 156 D HN 0.395 nan 8.370 nan 0.000 0.429 157 C N 0.276 119.586 119.300 0.016 0.000 2.889 157 C HA 1.102 5.553 4.460 -0.015 0.000 0.307 157 C C -0.608 174.469 174.990 0.146 0.000 1.251 157 C CA -0.613 58.436 59.018 0.052 0.000 1.593 157 C CB 0.645 28.354 27.740 -0.051 0.000 2.104 157 C HN 0.750 nan 8.230 nan 0.000 0.476 158 A N 1.355 124.291 122.820 0.193 0.000 2.574 158 A HA 0.808 5.119 4.320 -0.015 0.000 0.297 158 A C -0.655 177.006 177.584 0.128 0.000 1.062 158 A CA -0.623 51.484 52.037 0.118 0.000 0.686 158 A CB 1.046 20.086 19.000 0.066 0.000 1.285 158 A HN 1.191 nan 8.150 nan 0.000 0.403 159 R N 1.668 122.220 120.500 0.086 0.000 2.537 159 R HA 0.234 4.565 4.340 -0.015 0.000 0.280 159 R C -0.888 175.476 176.300 0.107 0.000 1.058 159 R CA 0.091 56.249 56.100 0.095 0.000 1.057 159 R CB 0.372 30.709 30.300 0.061 0.000 0.973 159 R HN 0.670 nan 8.270 nan 0.000 0.438 160 N N 3.108 121.899 118.700 0.152 0.000 2.577 160 N HA 0.207 4.938 4.740 -0.015 0.000 0.275 160 N C 0.041 175.673 175.510 0.203 0.000 1.091 160 N CA 0.746 53.881 53.050 0.141 0.000 0.843 160 N CB 1.445 40.007 38.487 0.124 0.000 1.295 160 N HN 0.943 nan 8.380 nan 0.000 0.530 161 G N 3.904 112.791 108.800 0.145 0.000 2.629 161 G HA2 -0.357 3.594 3.960 -0.015 0.000 0.313 161 G HA3 -0.357 3.594 3.960 -0.015 0.000 0.313 161 G C 0.385 175.363 174.900 0.131 0.000 1.217 161 G CA 0.662 45.850 45.100 0.147 0.000 0.994 161 G HN 0.578 nan 8.290 nan 0.000 0.549 162 D N 0.889 121.371 120.400 0.137 0.000 2.349 162 D HA 0.253 4.884 4.640 -0.015 0.000 0.224 162 D C 0.689 176.841 176.300 -0.246 0.000 1.029 162 D CA 0.492 54.434 54.000 -0.097 0.000 0.879 162 D CB -0.039 40.601 40.800 -0.267 0.000 0.906 162 D HN 0.171 nan 8.370 nan 0.000 0.528 163 F N 0.077 120.047 119.950 0.033 0.000 2.425 163 F HA 0.315 4.834 4.527 -0.013 0.000 0.331 163 F C 0.543 176.378 175.800 0.058 0.000 1.085 163 F CA -1.067 56.960 58.000 0.045 0.000 1.028 163 F CB 1.382 40.388 39.000 0.011 0.000 1.177 163 F HN -0.422 nan 8.300 nan 0.000 0.487 164 V N 2.461 122.536 119.914 0.268 0.000 2.364 164 V HA 0.254 4.365 4.120 -0.015 0.000 0.272 164 V C -0.553 175.680 176.094 0.231 0.000 1.036 164 V CA -0.661 61.771 62.300 0.220 0.000 0.880 164 V CB 0.844 32.782 31.823 0.191 0.000 0.991 164 V HN 0.818 nan 8.190 nan 0.000 0.460 165 C N 5.094 124.479 119.300 0.140 0.000 2.303 165 C HA 0.899 5.350 4.460 -0.015 0.000 0.326 165 C C 0.571 175.442 174.990 -0.199 0.000 1.285 165 C CA -0.607 58.398 59.018 -0.022 0.000 1.675 165 C CB 0.309 28.130 27.740 0.135 0.000 2.289 165 C HN 0.984 nan 8.230 nan 0.000 0.512 166 A N 3.539 126.049 122.820 -0.517 0.000 2.435 166 A HA 0.904 5.215 4.320 -0.015 0.000 0.304 166 A C -0.780 176.129 177.584 -1.124 0.000 1.064 166 A CA -0.655 50.898 52.037 -0.807 0.000 0.727 166 A CB 1.156 19.605 19.000 -0.917 0.000 1.284 166 A HN 0.884 nan 8.150 nan 0.000 0.415 167 R N 2.031 121.864 120.500 -1.112 0.000 2.494 167 R HA 0.539 4.870 4.340 -0.015 0.000 0.305 167 R C -1.511 174.437 176.300 -0.587 0.000 0.959 167 R CA -0.415 55.239 56.100 -0.742 0.000 0.864 167 R CB 1.009 30.966 30.300 -0.571 0.000 1.159 167 R HN 0.781 nan 8.270 nan 0.000 0.446 168 W N 3.495 124.667 121.300 -0.214 0.000 2.706 168 W HA 0.460 5.111 4.660 -0.015 0.000 0.346 168 W C -0.344 176.172 176.519 -0.005 0.000 1.071 168 W CA -0.870 56.424 57.345 -0.085 0.000 1.206 168 W CB 2.013 31.392 29.460 -0.135 0.000 1.413 168 W HN 0.360 nan 8.180 nan 0.000 0.542 169 K N 1.156 121.803 120.400 0.412 0.000 2.328 169 K HA 0.406 4.717 4.320 -0.015 0.000 0.246 169 K C -0.038 176.912 176.600 0.583 0.000 0.955 169 K CA -1.268 55.250 56.287 0.384 0.000 0.817 169 K CB 2.599 35.233 32.500 0.223 0.000 1.208 169 K HN 0.244 nan 8.250 nan 0.000 0.432 170 R N 2.332 123.141 120.500 0.516 0.000 2.538 170 R HA 0.058 4.389 4.340 -0.015 0.000 0.282 170 R C -2.226 174.145 176.300 0.118 0.000 1.009 170 R CA -0.975 55.289 56.100 0.274 0.000 1.063 170 R CB 0.011 30.418 30.300 0.178 0.000 0.945 170 R HN 0.329 nan 8.270 nan 0.000 0.414 171 P HA 0.014 nan 4.420 nan 0.000 0.269 171 P C -0.680 176.619 177.300 -0.001 0.000 1.209 171 P CA -0.282 62.819 63.100 0.002 0.000 0.776 171 P CB 0.827 32.490 31.700 -0.062 0.000 0.876 172 V N 0.000 119.924 119.914 0.016 0.000 2.409 172 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 172 V CA 0.000 62.306 62.300 0.011 0.000 1.235 172 V CB 0.000 31.837 31.823 0.023 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556