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 3i22_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.677 174.600 0.128 0.000 1.055 1 S CA 0.000 58.360 58.200 0.267 0.000 1.107 1 S CB 0.000 63.399 63.200 0.332 0.000 0.593 2 R N -0.840 119.716 120.500 0.092 0.000 3.977 2 R HA -0.196 4.144 4.340 -0.000 0.000 0.428 2 R C 0.730 177.068 176.300 0.063 0.000 1.079 2 R CA 2.013 58.140 56.100 0.046 0.000 1.269 2 R CB -2.385 27.924 30.300 0.014 0.000 1.856 2 R HN 1.234 nan 8.270 nan 0.000 0.551 3 V N -6.288 113.684 119.914 0.097 0.000 3.283 3 V HA 0.442 4.562 4.120 -0.000 0.000 0.265 3 V C 1.379 177.547 176.094 0.123 0.000 1.672 3 V CA 0.691 63.046 62.300 0.092 0.000 1.020 3 V CB 0.255 32.129 31.823 0.084 0.000 0.854 3 V HN 0.154 nan 8.190 nan 0.000 0.408 4 A N 0.890 123.810 122.820 0.168 0.000 2.239 4 A HA 0.121 4.441 4.320 -0.000 0.000 0.209 4 A C 1.928 179.605 177.584 0.155 0.000 1.171 4 A CA 1.099 53.262 52.037 0.209 0.000 0.768 4 A CB -0.377 18.776 19.000 0.254 0.000 0.790 4 A HN 0.437 nan 8.150 nan 0.000 0.478 5 K N 0.201 120.669 120.400 0.114 0.000 2.211 5 K HA 0.184 4.504 4.320 -0.000 0.000 0.201 5 K C 1.029 177.629 176.600 -0.001 0.000 1.052 5 K CA 0.795 57.116 56.287 0.057 0.000 0.973 5 K CB -0.856 31.684 32.500 0.067 0.000 0.766 5 K HN 0.364 nan 8.250 nan 0.000 0.466 6 A N 3.933 126.765 122.820 0.020 0.000 2.540 6 A HA 0.081 4.401 4.320 -0.000 0.000 0.264 6 A C -1.747 175.806 177.584 -0.051 0.000 1.080 6 A CA -0.630 51.407 52.037 -0.001 0.000 0.776 6 A CB -0.119 18.900 19.000 0.032 0.000 1.011 6 A HN -0.005 nan 8.150 nan 0.000 0.514 7 P HA 0.155 nan 4.420 nan 0.000 0.247 7 P C 0.926 178.137 177.300 -0.148 0.000 1.225 7 P CA 0.645 63.639 63.100 -0.177 0.000 0.768 7 P CB 0.051 31.658 31.700 -0.154 0.000 1.020 8 V N -4.526 115.354 119.914 -0.057 0.000 0.473 8 V HA -0.325 3.795 4.120 -0.000 0.000 0.092 8 V C 0.785 176.876 176.094 -0.005 0.000 2.433 8 V CA 1.407 63.708 62.300 0.002 0.000 3.661 8 V CB -2.054 29.788 31.823 0.031 0.000 0.941 8 V HN 0.009 nan 8.190 nan 0.000 0.987 9 V N -0.206 119.683 119.914 -0.041 0.000 3.436 9 V HA -0.057 4.063 4.120 -0.000 0.000 0.491 9 V C -0.504 175.594 176.094 0.007 0.000 0.682 9 V CA 1.008 63.290 62.300 -0.029 0.000 2.037 9 V CB -0.445 31.366 31.823 -0.019 0.000 2.477 9 V HN 2.072 nan 8.190 nan 0.000 0.505 10 V N 5.012 124.939 119.914 0.022 0.000 2.808 10 V HA 1.005 5.125 4.120 -0.000 0.000 0.308 10 V C -1.397 174.727 176.094 0.049 0.000 1.099 10 V CA -0.633 61.701 62.300 0.057 0.000 0.920 10 V CB 1.976 33.874 31.823 0.125 0.000 1.014 10 V HN 0.766 nan 8.190 nan 0.000 0.425 11 P HA 0.704 nan 4.420 nan 0.000 0.340 11 P C -0.016 177.299 177.300 0.026 0.000 1.327 11 P CA -0.117 62.998 63.100 0.025 0.000 0.823 11 P CB 1.002 32.709 31.700 0.012 0.000 1.953 12 A N -2.308 120.521 122.820 0.015 0.000 2.272 12 A HA 0.533 4.853 4.320 -0.000 0.000 0.275 12 A C 1.186 178.774 177.584 0.007 0.000 1.096 12 A CA 0.394 52.437 52.037 0.011 0.000 0.822 12 A CB -0.621 18.382 19.000 0.006 0.000 1.088 12 A HN 0.868 nan 8.150 nan 0.000 0.495 13 G N -1.426 107.376 108.800 0.003 0.000 2.708 13 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.229 13 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.229 13 G C 0.892 175.793 174.900 0.001 0.000 1.236 13 G CA 0.880 45.980 45.100 0.001 0.000 0.749 13 G HN 2.384 nan 8.290 nan 0.000 0.515 14 V N 0.050 119.969 119.914 0.008 0.000 2.720 14 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 14 V C 1.158 177.247 176.094 -0.009 0.000 1.071 14 V CA 1.411 63.717 62.300 0.011 0.000 1.199 14 V CB 1.312 33.155 31.823 0.034 0.000 0.900 14 V HN 0.446 nan 8.190 nan 0.000 0.494 15 D N 2.751 123.144 120.400 -0.012 0.000 2.394 15 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 15 D C 0.657 176.915 176.300 -0.069 0.000 1.028 15 D CA 1.414 55.394 54.000 -0.033 0.000 0.937 15 D CB 0.093 40.882 40.800 -0.018 0.000 1.072 15 D HN 0.967 nan 8.370 nan 0.000 0.457 16 V N 0.319 120.208 119.914 -0.043 0.000 5.998 16 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 16 V C -0.402 175.646 176.094 -0.077 0.000 0.630 16 V CA 0.533 62.797 62.300 -0.059 0.000 0.750 16 V CB -1.536 30.181 31.823 -0.177 0.000 0.744 16 V HN 0.313 nan 8.190 nan 0.000 0.481 17 K N 3.426 123.808 120.400 -0.030 0.000 2.507 17 K HA 0.603 4.923 4.320 -0.000 0.000 0.253 17 K C -0.472 176.125 176.600 -0.005 0.000 0.969 17 K CA -0.574 55.698 56.287 -0.026 0.000 0.908 17 K CB 1.450 33.936 32.500 -0.023 0.000 1.127 17 K HN 0.619 nan 8.250 nan 0.000 0.437 18 I N 4.686 125.257 120.570 0.002 0.000 2.291 18 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 18 I C 0.202 176.321 176.117 0.004 0.000 1.064 18 I CA 0.050 61.358 61.300 0.013 0.000 1.269 18 I CB 0.493 38.513 38.000 0.033 0.000 1.418 18 I HN 0.753 nan 8.210 nan 0.000 0.485 19 N N 5.143 123.844 118.700 0.001 0.000 2.270 19 N HA 0.018 4.758 4.740 -0.000 0.000 0.181 19 N C 1.163 176.672 175.510 -0.002 0.000 1.016 19 N CA 1.022 54.071 53.050 -0.002 0.000 0.870 19 N CB 0.282 38.767 38.487 -0.003 0.000 0.979 19 N HN 0.930 nan 8.380 nan 0.000 0.431 20 G N -0.242 108.557 108.800 -0.002 0.000 4.020 20 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.195 20 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.195 20 G C 0.765 175.660 174.900 -0.009 0.000 1.819 20 G CA -0.317 44.781 45.100 -0.004 0.000 1.109 20 G HN 0.071 nan 8.290 nan 0.000 0.385 21 Q N 0.357 120.152 119.800 -0.009 0.000 2.304 21 Q HA 0.369 4.709 4.340 -0.000 0.000 0.204 21 Q C 1.283 177.273 176.000 -0.016 0.000 0.936 21 Q CA 1.104 56.900 55.803 -0.012 0.000 0.878 21 Q CB 0.740 29.473 28.738 -0.008 0.000 0.983 21 Q HN 0.454 nan 8.270 nan 0.000 0.516 22 V N 0.713 120.620 119.914 -0.012 0.000 3.096 22 V HA 0.492 4.612 4.120 -0.000 0.000 0.319 22 V C 0.242 176.330 176.094 -0.010 0.000 1.082 22 V CA -0.600 61.692 62.300 -0.013 0.000 1.022 22 V CB 1.972 33.790 31.823 -0.008 0.000 1.103 22 V HN 0.063 nan 8.190 nan 0.000 0.455 23 I N 1.203 121.767 120.570 -0.010 0.000 2.722 23 I HA 0.554 4.724 4.170 -0.000 0.000 0.295 23 I C -0.868 175.252 176.117 0.004 0.000 1.161 23 I CA -0.292 61.007 61.300 -0.002 0.000 1.032 23 I CB 2.777 40.773 38.000 -0.007 0.000 1.244 23 I HN 0.842 nan 8.210 nan 0.000 0.421 24 T N 3.062 117.622 114.554 0.009 0.000 2.937 24 T HA 0.649 4.999 4.350 -0.000 0.000 0.297 24 T C -0.830 173.879 174.700 0.015 0.000 0.991 24 T CA -0.524 61.583 62.100 0.011 0.000 0.990 24 T CB 1.553 70.424 68.868 0.005 0.000 0.991 24 T HN 0.165 nan 8.240 nan 0.000 0.440 25 I N 3.148 123.732 120.570 0.024 0.000 2.359 25 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 25 I C 0.198 176.328 176.117 0.021 0.000 1.018 25 I CA -0.664 60.653 61.300 0.027 0.000 1.173 25 I CB 1.486 39.515 38.000 0.048 0.000 1.326 25 I HN 0.530 nan 8.210 nan 0.000 0.462 26 K N 4.682 125.088 120.400 0.011 0.000 2.276 26 K HA 0.652 4.972 4.320 -0.000 0.000 0.283 26 K C 0.024 176.629 176.600 0.008 0.000 1.044 26 K CA -0.021 56.271 56.287 0.008 0.000 0.944 26 K CB 1.146 33.647 32.500 0.001 0.000 1.012 26 K HN 0.769 nan 8.250 nan 0.000 0.472 27 G N 2.351 111.156 108.800 0.009 0.000 3.222 27 G HA2 0.292 4.252 3.960 -0.000 0.000 0.263 27 G HA3 0.292 4.252 3.960 -0.000 0.000 0.263 27 G C -0.396 174.505 174.900 0.001 0.000 1.312 27 G CA -0.538 44.565 45.100 0.005 0.000 0.934 27 G HN 0.545 nan 8.290 nan 0.000 0.577 28 K N -0.469 119.929 120.400 -0.003 0.000 2.374 28 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 28 K C 0.677 177.274 176.600 -0.004 0.000 1.023 28 K CA 0.271 56.556 56.287 -0.004 0.000 1.103 28 K CB 0.494 32.990 32.500 -0.008 0.000 0.848 28 K HN 0.313 nan 8.250 nan 0.000 0.528 29 N N -0.015 118.684 118.700 -0.002 0.000 1.952 29 N HA -0.002 4.738 4.740 -0.000 0.000 0.231 29 N C -0.305 175.212 175.510 0.012 0.000 1.378 29 N CA 0.093 53.144 53.050 0.002 0.000 0.828 29 N CB 0.995 39.478 38.487 -0.006 0.000 1.097 29 N HN 0.079 nan 8.380 nan 0.000 0.476 30 G N 0.835 109.643 108.800 0.014 0.000 2.741 30 G HA2 0.221 4.181 3.960 -0.000 0.000 0.336 30 G HA3 0.221 4.181 3.960 -0.000 0.000 0.336 30 G C -0.790 174.122 174.900 0.019 0.000 1.022 30 G CA -0.353 44.762 45.100 0.025 0.000 1.193 30 G HN 0.271 nan 8.290 nan 0.000 0.455 31 E N 2.446 122.656 120.200 0.017 0.000 1.775 31 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 31 E C -0.258 176.349 176.600 0.013 0.000 1.191 31 E CA -0.472 55.935 56.400 0.012 0.000 1.048 31 E CB -0.195 29.511 29.700 0.010 0.000 1.081 31 E HN 0.383 nan 8.360 nan 0.000 0.434 32 L N 2.999 124.229 121.223 0.013 0.000 2.939 32 L HA -0.183 4.157 4.340 -0.000 0.000 0.705 32 L C -0.026 176.853 176.870 0.016 0.000 1.098 32 L CA 1.199 56.046 54.840 0.012 0.000 1.347 32 L CB -2.057 40.007 42.059 0.008 0.000 1.956 32 L HN 0.514 nan 8.230 nan 0.000 0.922 33 T N 0.468 115.034 114.554 0.021 0.000 2.997 33 T HA 0.598 4.948 4.350 -0.000 0.000 0.311 33 T C 0.606 175.316 174.700 0.018 0.000 1.079 33 T CA -1.068 61.047 62.100 0.025 0.000 0.982 33 T CB 0.558 69.449 68.868 0.039 0.000 1.032 33 T HN 0.350 nan 8.240 nan 0.000 0.581 34 R N 2.527 123.033 120.500 0.011 0.000 2.594 34 R HA 0.515 4.855 4.340 -0.000 0.000 0.272 34 R C -0.113 176.187 176.300 0.001 0.000 1.074 34 R CA -0.512 55.591 56.100 0.005 0.000 1.105 34 R CB -0.219 30.082 30.300 0.002 0.000 1.008 34 R HN 0.782 nan 8.270 nan 0.000 0.472 35 T N -0.330 114.220 114.554 -0.006 0.000 3.483 35 T HA 0.299 4.649 4.350 -0.000 0.000 0.329 35 T C -0.361 174.325 174.700 -0.024 0.000 1.014 35 T CA -0.980 61.111 62.100 -0.016 0.000 1.056 35 T CB 0.815 69.670 68.868 -0.022 0.000 1.090 35 T HN 0.147 nan 8.240 nan 0.000 0.460 36 L N 2.927 124.136 121.223 -0.023 0.000 2.453 36 L HA 0.566 4.906 4.340 -0.000 0.000 0.261 36 L C 0.633 177.482 176.870 -0.035 0.000 1.179 36 L CA 0.032 54.858 54.840 -0.024 0.000 0.813 36 L CB 0.225 42.273 42.059 -0.017 0.000 1.110 36 L HN 0.663 nan 8.230 nan 0.000 0.466 37 N N -0.408 118.271 118.700 -0.035 0.000 2.592 37 N HA 0.415 5.155 4.740 -0.000 0.000 0.292 37 N C 0.087 175.581 175.510 -0.027 0.000 1.260 37 N CA -0.427 52.596 53.050 -0.044 0.000 0.910 37 N CB 1.366 39.820 38.487 -0.054 0.000 1.257 37 N HN 0.707 nan 8.380 nan 0.000 0.569 38 D N -1.395 118.991 120.400 -0.024 0.000 2.526 38 D HA 0.256 4.896 4.640 -0.000 0.000 0.293 38 D C -0.681 175.625 176.300 0.010 0.000 1.081 38 D CA 0.064 54.061 54.000 -0.004 0.000 0.924 38 D CB 0.524 41.324 40.800 -0.001 0.000 1.498 38 D HN 0.419 nan 8.370 nan 0.000 0.497 39 A N 0.696 123.515 122.820 -0.002 0.000 2.364 39 A HA 0.524 4.844 4.320 -0.000 0.000 0.303 39 A C -0.733 176.830 177.584 -0.035 0.000 1.078 39 A CA -0.177 51.862 52.037 0.003 0.000 0.970 39 A CB 0.151 19.197 19.000 0.077 0.000 1.497 39 A HN 0.479 nan 8.150 nan 0.000 0.376 40 V N -1.094 118.782 119.914 -0.063 0.000 3.101 40 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 40 V C -0.399 175.647 176.094 -0.079 0.000 1.536 40 V CA -0.587 61.661 62.300 -0.087 0.000 1.004 40 V CB 1.599 33.366 31.823 -0.095 0.000 1.040 40 V HN 0.813 nan 8.190 nan 0.000 0.480 41 E N 0.268 120.434 120.200 -0.055 0.000 3.935 41 E HA 0.421 4.771 4.350 -0.000 0.000 0.226 41 E C -0.775 175.871 176.600 0.077 0.000 1.220 41 E CA -0.250 56.135 56.400 -0.025 0.000 1.226 41 E CB 1.185 30.837 29.700 -0.079 0.000 1.237 41 E HN 0.973 nan 8.360 nan 0.000 0.417 42 V N 2.572 122.559 119.914 0.122 0.000 2.509 42 V HA 0.145 4.265 4.120 -0.000 0.000 0.297 42 V C -0.709 175.527 176.094 0.237 0.000 1.014 42 V CA 0.747 63.243 62.300 0.327 0.000 1.127 42 V CB 0.157 32.097 31.823 0.195 0.000 0.925 42 V HN 0.374 nan 8.190 nan 0.000 0.480 43 K N 5.441 125.969 120.400 0.214 0.000 2.426 43 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 43 K C 0.084 176.694 176.600 0.016 0.000 0.941 43 K CA -0.841 55.486 56.287 0.066 0.000 0.808 43 K CB 1.869 34.363 32.500 -0.010 0.000 1.265 43 K HN 0.769 nan 8.250 nan 0.000 0.432 44 H N 1.137 120.182 119.070 -0.042 0.000 2.874 44 H HA 0.131 4.687 4.556 -0.000 0.000 0.264 44 H C 0.840 176.130 175.328 -0.064 0.000 1.007 44 H CA 1.140 57.154 56.048 -0.057 0.000 1.207 44 H CB 0.811 30.566 29.762 -0.012 0.000 1.487 44 H HN 0.871 nan 8.280 nan 0.000 0.505 45 A N 1.132 123.934 122.820 -0.030 0.000 1.888 45 A HA -0.364 3.956 4.320 -0.000 0.000 0.344 45 A C 1.142 178.745 177.584 0.032 0.000 1.767 45 A CA 2.481 54.490 52.037 -0.047 0.000 1.063 45 A CB -1.491 17.432 19.000 -0.129 0.000 1.470 45 A HN 0.545 nan 8.150 nan 0.000 0.706 46 D N -4.251 116.159 120.400 0.016 0.000 1.664 46 D HA 0.129 4.769 4.640 -0.000 0.000 0.621 46 D C 0.222 176.613 176.300 0.152 0.000 0.872 46 D CA 0.593 54.675 54.000 0.137 0.000 1.120 46 D CB -0.193 40.638 40.800 0.051 0.000 1.606 46 D HN 0.426 nan 8.370 nan 0.000 0.511 47 N N 0.239 118.897 118.700 -0.071 0.000 2.240 47 N HA 0.137 4.877 4.740 -0.000 0.000 0.240 47 N C 0.283 175.657 175.510 -0.226 0.000 1.277 47 N CA 0.444 53.458 53.050 -0.060 0.000 0.873 47 N CB 2.010 40.490 38.487 -0.012 0.000 1.222 47 N HN 0.333 nan 8.380 nan 0.000 0.507 48 T N -2.148 112.112 114.554 -0.490 0.000 2.101 48 T HA 0.634 4.984 4.350 -0.000 0.000 0.186 48 T C -0.638 173.696 174.700 -0.610 0.000 0.743 48 T CA -0.456 61.397 62.100 -0.411 0.000 1.232 48 T CB 1.195 69.898 68.868 -0.274 0.000 2.686 48 T HN -0.121 nan 8.240 nan 0.000 0.449 49 L N 0.985 121.933 121.223 -0.459 0.000 4.661 49 L HA 0.350 4.690 4.340 -0.000 0.000 0.223 49 L C -1.391 175.057 176.870 -0.703 0.000 1.100 49 L CA 0.121 54.696 54.840 -0.441 0.000 1.388 49 L CB -0.130 41.810 42.059 -0.198 0.000 1.753 49 L HN 0.933 nan 8.230 nan 0.000 0.697 50 T N 2.963 117.118 114.554 -0.665 0.000 2.829 50 T HA 0.806 5.156 4.350 -0.000 0.000 0.280 50 T C -0.323 173.966 174.700 -0.686 0.000 0.999 50 T CA -0.140 61.514 62.100 -0.744 0.000 0.983 50 T CB 1.119 69.793 68.868 -0.324 0.000 0.968 50 T HN 0.184 nan 8.240 nan 0.000 0.446 51 F N 0.277 120.208 119.950 -0.031 0.000 2.585 51 F HA 0.915 5.442 4.527 -0.000 0.000 0.350 51 F C 0.951 176.679 175.800 -0.119 0.000 1.074 51 F CA -0.964 56.999 58.000 -0.061 0.000 1.032 51 F CB 1.081 40.051 39.000 -0.049 0.000 1.330 51 F HN 0.768 nan 8.300 nan 0.000 0.495 52 G N -0.916 107.895 108.800 0.019 0.000 2.687 52 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 52 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 52 G C -3.251 171.454 174.900 -0.325 0.000 1.420 52 G CA -1.484 43.456 45.100 -0.267 0.000 0.796 52 G HN 0.360 nan 8.290 nan 0.000 0.485 53 P HA 0.507 nan 4.420 nan 0.000 0.328 53 P C -0.820 176.295 177.300 -0.309 0.000 1.305 53 P CA -0.460 62.364 63.100 -0.461 0.000 0.745 53 P CB 1.452 32.688 31.700 -0.773 0.000 1.462 54 R N -1.660 118.695 120.500 -0.241 0.000 2.774 54 R HA 0.272 4.612 4.340 -0.000 0.000 0.272 54 R C -0.478 175.679 176.300 -0.238 0.000 1.000 54 R CA -0.852 55.092 56.100 -0.261 0.000 0.906 54 R CB 0.851 30.945 30.300 -0.344 0.000 1.227 54 R HN 0.438 nan 8.270 nan 0.000 0.468 55 D N 1.196 121.437 120.400 -0.266 0.000 2.455 55 D HA -0.026 4.614 4.640 -0.000 0.000 0.265 55 D C 0.567 176.866 176.300 -0.001 0.000 1.284 55 D CA 1.480 55.404 54.000 -0.127 0.000 0.944 55 D CB 0.289 41.022 40.800 -0.112 0.000 1.121 55 D HN 0.739 nan 8.370 nan 0.000 0.525 56 G N 3.683 112.559 108.800 0.126 0.000 2.371 56 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 56 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 56 G C -0.116 175.039 174.900 0.424 0.000 1.014 56 G CA 0.468 45.703 45.100 0.227 0.000 1.097 56 G HN 0.624 nan 8.290 nan 0.000 0.512 57 Y N -0.678 119.643 120.300 0.035 0.000 2.772 57 Y HA 0.643 5.193 4.550 -0.000 0.000 0.324 57 Y C 1.055 176.976 175.900 0.034 0.000 1.169 57 Y CA -1.027 57.087 58.100 0.024 0.000 1.198 57 Y CB 1.186 39.650 38.460 0.006 0.000 1.402 57 Y HN 0.454 nan 8.280 nan 0.000 0.577 58 A N 1.244 124.145 122.820 0.134 0.000 2.511 58 A HA 0.061 4.381 4.320 -0.000 0.000 0.242 58 A C -0.300 177.349 177.584 0.108 0.000 1.069 58 A CA -0.105 51.978 52.037 0.076 0.000 0.763 58 A CB -0.641 18.376 19.000 0.027 0.000 1.001 58 A HN 0.819 nan 8.150 nan 0.000 0.498 59 D N 1.350 121.808 120.400 0.097 0.000 3.172 59 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 59 D C 0.487 176.871 176.300 0.140 0.000 1.270 59 D CA 1.130 55.199 54.000 0.115 0.000 0.665 59 D CB -1.711 39.138 40.800 0.082 0.000 0.923 59 D HN 0.823 nan 8.370 nan 0.000 0.400 60 G N -1.241 107.669 108.800 0.183 0.000 2.684 60 G HA2 0.300 4.260 3.960 -0.000 0.000 0.255 60 G HA3 0.300 4.260 3.960 -0.000 0.000 0.255 60 G C 0.537 175.612 174.900 0.291 0.000 1.219 60 G CA -0.074 45.104 45.100 0.130 0.000 0.901 60 G HN 0.502 nan 8.290 nan 0.000 0.548 61 W N -1.324 120.001 121.300 0.041 0.000 0.764 61 W HA -0.350 4.309 4.660 -0.000 0.000 0.224 61 W C 2.352 178.895 176.519 0.039 0.000 1.033 61 W CA 2.405 59.776 57.345 0.043 0.000 0.992 61 W CB -1.763 27.718 29.460 0.035 0.000 1.776 61 W HN 0.816 nan 8.180 nan 0.000 0.507 62 A N -0.570 122.417 122.820 0.280 0.000 2.125 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 62 A C 1.750 179.393 177.584 0.099 0.000 1.156 62 A CA 2.196 54.327 52.037 0.157 0.000 0.671 62 A CB -0.584 18.489 19.000 0.122 0.000 0.794 62 A HN 0.507 nan 8.150 nan 0.000 0.459 63 Q N -1.148 118.702 119.800 0.083 0.000 2.424 63 Q HA 0.315 4.655 4.340 -0.000 0.000 0.204 63 Q C 1.685 177.682 176.000 -0.005 0.000 0.933 63 Q CA 1.141 56.961 55.803 0.029 0.000 0.929 63 Q CB -0.199 28.550 28.738 0.020 0.000 1.037 63 Q HN 0.549 nan 8.270 nan 0.000 0.511 64 A N -1.144 121.688 122.820 0.021 0.000 1.973 64 A HA 0.279 4.599 4.320 -0.000 0.000 0.210 64 A C 2.091 179.719 177.584 0.073 0.000 1.200 64 A CA 0.695 52.740 52.037 0.013 0.000 0.707 64 A CB -0.765 18.255 19.000 0.032 0.000 0.862 64 A HN 0.438 nan 8.150 nan 0.000 0.461 65 G N 0.295 109.166 108.800 0.117 0.000 2.442 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 65 G C 1.776 176.722 174.900 0.077 0.000 1.141 65 G CA 2.281 47.456 45.100 0.126 0.000 0.763 65 G HN 0.653 nan 8.290 nan 0.000 0.554 66 T N -0.381 114.197 114.554 0.040 0.000 2.674 66 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 66 T C 2.614 177.295 174.700 -0.032 0.000 1.039 66 T CA 1.951 64.056 62.100 0.009 0.000 1.150 66 T CB -0.615 68.252 68.868 -0.001 0.000 0.864 66 T HN 0.395 nan 8.240 nan 0.000 0.427 67 A N 2.201 124.966 122.820 -0.092 0.000 1.948 67 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 67 A C 2.554 179.983 177.584 -0.258 0.000 1.177 67 A CA 1.827 53.726 52.037 -0.230 0.000 0.636 67 A CB -0.836 17.937 19.000 -0.379 0.000 0.815 67 A HN 0.443 nan 8.150 nan 0.000 0.449 68 R N -0.135 120.316 120.500 -0.083 0.000 2.062 68 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 68 R C 2.380 178.767 176.300 0.146 0.000 1.136 68 R CA 1.758 57.994 56.100 0.227 0.000 0.948 68 R CB -0.950 29.587 30.300 0.395 0.000 0.845 68 R HN 0.434 nan 8.270 nan 0.000 0.430 69 A N 1.460 124.335 122.820 0.091 0.000 1.917 69 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 69 A C 2.246 179.866 177.584 0.060 0.000 1.182 69 A CA 2.007 54.089 52.037 0.074 0.000 0.633 69 A CB -0.572 18.458 19.000 0.050 0.000 0.819 69 A HN 0.440 nan 8.150 nan 0.000 0.448 70 L N -2.732 118.505 121.223 0.024 0.000 2.162 70 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 70 L C 2.059 178.950 176.870 0.034 0.000 1.086 70 L CA 1.165 56.012 54.840 0.012 0.000 0.778 70 L CB -0.794 41.251 42.059 -0.023 0.000 0.928 70 L HN 0.215 nan 8.230 nan 0.000 0.446 71 L N 1.487 122.720 121.223 0.016 0.000 2.109 71 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 71 L C 2.520 179.468 176.870 0.130 0.000 1.086 71 L CA 2.095 56.962 54.840 0.044 0.000 0.760 71 L CB -1.090 40.945 42.059 -0.039 0.000 0.910 71 L HN 0.778 nan 8.230 nan 0.000 0.437 72 N N -0.227 118.570 118.700 0.163 0.000 2.171 72 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 72 N C 1.689 177.288 175.510 0.148 0.000 1.021 72 N CA 1.883 55.031 53.050 0.163 0.000 0.854 72 N CB -0.520 38.064 38.487 0.161 0.000 0.994 72 N HN 0.421 nan 8.380 nan 0.000 0.426 73 S N 0.276 116.079 115.700 0.172 0.000 2.423 73 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 73 S C 2.158 176.960 174.600 0.337 0.000 1.014 73 S CA 0.566 58.935 58.200 0.281 0.000 0.965 73 S CB -0.495 62.863 63.200 0.263 0.000 0.785 73 S HN 0.323 nan 8.310 nan 0.000 0.495 74 M N 1.050 120.775 119.600 0.208 0.000 2.175 74 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 74 M C 1.908 178.291 176.300 0.139 0.000 1.063 74 M CA 1.328 56.737 55.300 0.180 0.000 1.119 74 M CB -0.228 32.436 32.600 0.106 0.000 1.377 74 M HN 0.286 nan 8.290 nan 0.000 0.415 75 V N 0.544 120.526 119.914 0.114 0.000 2.548 75 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 75 V C 2.086 178.195 176.094 0.026 0.000 1.055 75 V CA 0.956 63.300 62.300 0.074 0.000 1.065 75 V CB -0.530 31.346 31.823 0.088 0.000 0.681 75 V HN 0.440 nan 8.190 nan 0.000 0.462 76 I N 0.901 121.482 120.570 0.017 0.000 3.001 76 I HA -0.018 4.152 4.170 -0.000 0.000 0.268 76 I C 2.197 178.133 176.117 -0.302 0.000 1.267 76 I CA 1.519 62.756 61.300 -0.105 0.000 1.472 76 I CB -1.621 36.329 38.000 -0.084 0.000 1.089 76 I HN 0.374 nan 8.210 nan 0.000 0.468 77 G N 0.658 109.344 108.800 -0.190 0.000 2.762 77 G HA2 0.066 4.026 3.960 -0.000 0.000 0.209 77 G HA3 0.066 4.026 3.960 -0.000 0.000 0.209 77 G C 1.628 176.496 174.900 -0.054 0.000 1.134 77 G CA 0.675 45.640 45.100 -0.226 0.000 0.781 77 G HN 0.304 nan 8.290 nan 0.000 0.528 78 V N -0.301 119.610 119.914 -0.005 0.000 2.667 78 V HA 0.079 4.199 4.120 -0.000 0.000 0.252 78 V C 1.633 177.718 176.094 -0.015 0.000 1.065 78 V CA 1.945 64.250 62.300 0.009 0.000 1.083 78 V CB -0.832 31.006 31.823 0.025 0.000 0.692 78 V HN 0.323 nan 8.190 nan 0.000 0.468 79 T N -3.216 111.315 114.554 -0.038 0.000 3.483 79 T HA 0.539 4.889 4.350 -0.000 0.000 0.258 79 T C 0.384 175.045 174.700 -0.065 0.000 1.013 79 T CA 0.107 62.184 62.100 -0.038 0.000 1.078 79 T CB 0.718 69.573 68.868 -0.023 0.000 1.111 79 T HN 0.484 nan 8.240 nan 0.000 0.538 80 E N 0.354 120.498 120.200 -0.093 0.000 2.063 80 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 80 E C 0.550 177.069 176.600 -0.134 0.000 1.078 80 E CA 0.969 57.298 56.400 -0.119 0.000 1.828 80 E CB 0.652 30.251 29.700 -0.167 0.000 3.457 80 E HN 0.835 nan 8.360 nan 0.000 1.008 81 G N 0.701 109.372 108.800 -0.216 0.000 2.525 81 G HA2 0.014 3.974 3.960 -0.000 0.000 0.685 81 G HA3 0.014 3.974 3.960 -0.000 0.000 0.685 81 G C -1.000 173.694 174.900 -0.344 0.000 1.290 81 G CA -0.255 44.745 45.100 -0.167 0.000 0.915 81 G HN 0.050 nan 8.290 nan 0.000 0.548 82 F N 0.263 120.224 119.950 0.018 0.000 2.618 82 F HA 0.757 5.284 4.527 -0.000 0.000 0.332 82 F C 1.545 177.358 175.800 0.023 0.000 1.061 82 F CA 0.244 58.256 58.000 0.020 0.000 0.974 82 F CB 1.750 40.764 39.000 0.022 0.000 1.310 82 F HN 0.923 nan 8.300 nan 0.000 0.491 83 T N -0.297 114.435 114.554 0.296 0.000 2.895 83 T HA 0.443 4.793 4.350 -0.000 0.000 0.386 83 T C -0.692 174.088 174.700 0.133 0.000 1.112 83 T CA -0.366 61.831 62.100 0.161 0.000 1.070 83 T CB 0.370 69.319 68.868 0.135 0.000 1.319 83 T HN 0.667 nan 8.240 nan 0.000 0.519 84 K N -0.626 119.837 120.400 0.106 0.000 2.931 84 K HA 0.410 4.730 4.320 -0.000 0.000 0.292 84 K C -2.005 174.658 176.600 0.105 0.000 1.077 84 K CA -1.071 55.278 56.287 0.103 0.000 0.829 84 K CB 1.045 33.596 32.500 0.085 0.000 1.488 84 K HN 1.238 nan 8.250 nan 0.000 0.358 85 K N -0.294 120.182 120.400 0.128 0.000 3.189 85 K HA 0.342 4.662 4.320 -0.000 0.000 0.368 85 K C -1.636 175.081 176.600 0.195 0.000 1.185 85 K CA -0.948 55.424 56.287 0.141 0.000 0.941 85 K CB 0.218 32.794 32.500 0.126 0.000 1.325 85 K HN 0.500 nan 8.250 nan 0.000 0.411 86 L N 1.948 123.269 121.223 0.163 0.000 2.332 86 L HA 0.026 4.366 4.340 -0.000 0.000 0.260 86 L C -0.653 176.288 176.870 0.118 0.000 1.344 86 L CA -0.421 54.507 54.840 0.146 0.000 0.741 86 L CB 1.261 43.353 42.059 0.054 0.000 0.930 86 L HN 0.781 nan 8.230 nan 0.000 0.556 87 Q N 1.512 121.391 119.800 0.131 0.000 2.394 87 Q HA 0.629 4.969 4.340 -0.000 0.000 0.248 87 Q C -0.918 175.149 176.000 0.113 0.000 0.992 87 Q CA -0.433 55.432 55.803 0.104 0.000 0.888 87 Q CB 1.690 30.479 28.738 0.084 0.000 1.257 87 Q HN 0.340 nan 8.270 nan 0.000 0.462 88 L N -0.947 120.341 121.223 0.108 0.000 2.424 88 L HA 0.788 5.128 4.340 -0.000 0.000 0.258 88 L C -1.281 175.634 176.870 0.074 0.000 0.995 88 L CA -1.090 53.834 54.840 0.138 0.000 0.821 88 L CB 1.749 43.945 42.059 0.228 0.000 1.383 88 L HN 0.455 nan 8.230 nan 0.000 0.410 89 V N 0.459 120.385 119.914 0.020 0.000 2.656 89 V HA 1.038 5.159 4.120 -0.000 0.000 0.307 89 V C 0.440 176.213 176.094 -0.534 0.000 1.051 89 V CA 0.543 62.750 62.300 -0.155 0.000 0.893 89 V CB 0.633 32.410 31.823 -0.078 0.000 0.999 89 V HN 1.361 nan 8.190 nan 0.000 0.426 90 G N 2.817 111.141 108.800 -0.792 0.000 2.591 90 G HA2 0.388 4.348 3.960 -0.000 0.000 0.104 90 G HA3 0.388 4.348 3.960 -0.000 0.000 0.104 90 G C -0.243 174.215 174.900 -0.737 0.000 1.097 90 G CA 0.606 44.967 45.100 -1.232 0.000 1.076 90 G HN 1.162 nan 8.290 nan 0.000 0.485 91 V N -1.853 117.701 119.914 -0.599 0.000 6.522 91 V HA 0.768 4.888 4.120 -0.000 0.000 0.165 91 V C 2.487 178.719 176.094 0.230 0.000 1.400 91 V CA 1.346 63.629 62.300 -0.029 0.000 1.067 91 V CB -0.215 31.657 31.823 0.081 0.000 2.145 91 V HN 1.832 nan 8.190 nan 0.000 0.311 92 G N -0.984 107.990 108.800 0.289 0.000 2.657 92 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 92 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 92 G C 0.624 175.689 174.900 0.275 0.000 1.086 92 G CA 1.087 46.319 45.100 0.220 0.000 0.730 92 G HN 0.726 nan 8.290 nan 0.000 0.602 93 Y N 1.882 122.203 120.300 0.035 0.000 2.498 93 Y HA -0.189 4.361 4.550 -0.000 0.000 0.422 93 Y C 1.677 177.604 175.900 0.045 0.000 1.221 93 Y CA 0.237 58.367 58.100 0.050 0.000 1.673 93 Y CB -0.363 38.125 38.460 0.047 0.000 1.148 93 Y HN 0.416 nan 8.280 nan 0.000 0.453 94 R N 2.424 123.005 120.500 0.135 0.000 2.936 94 R HA 0.956 5.296 4.340 -0.000 0.000 0.218 94 R C -0.769 175.578 176.300 0.079 0.000 1.528 94 R CA -0.658 55.499 56.100 0.094 0.000 1.005 94 R CB 1.291 31.629 30.300 0.063 0.000 2.099 94 R HN 0.446 nan 8.270 nan 0.000 0.527 95 A N -0.947 121.908 122.820 0.058 0.000 1.677 95 A HA 0.447 4.767 4.320 -0.000 0.000 0.266 95 A C -0.130 177.476 177.584 0.036 0.000 1.270 95 A CA -0.060 52.006 52.037 0.049 0.000 0.989 95 A CB 0.233 19.266 19.000 0.056 0.000 1.101 95 A HN 0.849 nan 8.150 nan 0.000 0.456 96 A N 1.302 124.138 122.820 0.028 0.000 1.970 96 A HA 0.366 4.686 4.320 -0.000 0.000 0.216 96 A C 1.544 179.137 177.584 0.016 0.000 1.170 96 A CA 1.402 53.451 52.037 0.021 0.000 0.645 96 A CB -0.988 18.022 19.000 0.016 0.000 0.816 96 A HN 2.312 nan 8.150 nan 0.000 0.447 97 V N -1.817 118.105 119.914 0.013 0.000 5.746 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.220 97 V C -0.153 175.942 176.094 0.003 0.000 0.688 97 V CA 1.493 63.797 62.300 0.006 0.000 0.550 97 V CB -2.579 29.251 31.823 0.011 0.000 0.219 97 V HN 0.525 nan 8.190 nan 0.000 0.512 98 K N 2.762 123.161 120.400 -0.001 0.000 2.480 98 K HA 0.489 4.809 4.320 -0.000 0.000 0.241 98 K C 1.540 178.136 176.600 -0.007 0.000 1.261 98 K CA 0.324 56.610 56.287 -0.002 0.000 1.193 98 K CB 0.284 32.783 32.500 -0.001 0.000 1.598 98 K HN 1.253 nan 8.250 nan 0.000 0.278 99 G N 2.637 111.433 108.800 -0.006 0.000 5.426 99 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.297 99 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.297 99 G C 0.761 175.651 174.900 -0.017 0.000 1.422 99 G CA 0.521 45.615 45.100 -0.009 0.000 0.938 99 G HN 0.613 nan 8.290 nan 0.000 0.754 100 N N 0.468 119.153 118.700 -0.024 0.000 2.239 100 N HA 0.195 4.935 4.740 -0.000 0.000 0.208 100 N C 0.676 176.152 175.510 -0.057 0.000 1.200 100 N CA 1.037 54.062 53.050 -0.042 0.000 0.895 100 N CB 0.236 38.699 38.487 -0.040 0.000 1.085 100 N HN 0.778 nan 8.380 nan 0.000 0.500 101 V N 2.597 122.488 119.914 -0.039 0.000 2.479 101 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 101 V C 0.404 176.478 176.094 -0.033 0.000 1.031 101 V CA -0.059 62.219 62.300 -0.036 0.000 1.038 101 V CB 0.329 32.141 31.823 -0.019 0.000 0.981 101 V HN 0.126 nan 8.190 nan 0.000 0.478 102 I N 5.254 125.799 120.570 -0.043 0.000 2.382 102 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 102 I C -0.534 175.597 176.117 0.024 0.000 1.002 102 I CA -0.291 61.001 61.300 -0.014 0.000 1.135 102 I CB 1.591 39.570 38.000 -0.035 0.000 1.288 102 I HN 0.635 nan 8.210 nan 0.000 0.448 103 N N 6.960 125.677 118.700 0.027 0.000 2.225 103 N HA 0.771 5.511 4.740 -0.000 0.000 0.298 103 N C -1.430 174.097 175.510 0.029 0.000 1.076 103 N CA -0.561 52.504 53.050 0.026 0.000 0.792 103 N CB 2.497 40.990 38.487 0.011 0.000 1.498 103 N HN 0.367 nan 8.380 nan 0.000 0.474 104 L N 0.010 121.242 121.223 0.015 0.000 2.409 104 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 104 L C -0.407 176.444 176.870 -0.031 0.000 0.992 104 L CA -0.913 53.932 54.840 0.008 0.000 0.817 104 L CB 2.208 44.284 42.059 0.029 0.000 1.350 104 L HN 0.463 nan 8.230 nan 0.000 0.411 105 S N 3.056 118.731 115.700 -0.043 0.000 2.475 105 S HA 0.531 5.000 4.470 -0.000 0.000 0.249 105 S C -0.241 174.202 174.600 -0.262 0.000 1.298 105 S CA -0.550 57.616 58.200 -0.057 0.000 1.125 105 S CB -0.206 62.998 63.200 0.006 0.000 1.054 105 S HN 0.552 nan 8.310 nan 0.000 0.484 106 L N 3.746 124.826 121.223 -0.239 0.000 3.096 106 L HA 0.478 4.818 4.340 -0.000 0.000 0.247 106 L C 1.264 177.769 176.870 -0.609 0.000 1.321 106 L CA -0.455 53.933 54.840 -0.754 0.000 1.044 106 L CB -0.044 41.822 42.059 -0.322 0.000 1.434 106 L HN 0.809 nan 8.230 nan 0.000 0.533 107 G N -0.404 108.160 108.800 -0.393 0.000 2.149 107 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 107 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 107 G C -0.184 174.338 174.900 -0.629 0.000 1.018 107 G CA -0.113 44.741 45.100 -0.409 0.000 0.728 107 G HN 0.302 nan 8.290 nan 0.000 0.508 108 F N -0.436 119.396 119.950 -0.198 0.000 2.697 108 F HA 0.682 5.209 4.527 0.000 0.000 0.386 108 F C 1.646 177.311 175.800 -0.224 0.000 1.154 108 F CA -0.185 57.651 58.000 -0.272 0.000 1.108 108 F CB 0.971 39.675 39.000 -0.493 0.000 1.429 108 F HN 0.063 nan 8.300 nan 0.000 0.509 109 S N -1.562 114.114 115.700 -0.040 0.000 2.517 109 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 109 S C 0.411 175.011 174.600 -0.000 0.000 1.060 109 S CA 0.020 58.226 58.200 0.010 0.000 0.937 109 S CB -0.702 62.555 63.200 0.095 0.000 0.840 109 S HN 0.621 nan 8.310 nan 0.000 0.546 110 H N 3.112 122.192 119.070 0.018 0.000 2.547 110 H HA 0.649 5.205 4.556 -0.000 0.000 0.362 110 H C -2.812 172.458 175.328 -0.097 0.000 1.181 110 H CA -1.962 54.057 56.048 -0.048 0.000 1.376 110 H CB -0.362 29.348 29.762 -0.087 0.000 1.488 110 H HN 0.206 nan 8.280 nan 0.000 0.583 111 P HA 0.116 nan 4.420 nan 0.000 0.301 111 P C 1.063 178.271 177.300 -0.154 0.000 1.309 111 P CA -0.778 62.263 63.100 -0.097 0.000 0.782 111 P CB 1.549 33.230 31.700 -0.031 0.000 1.282 112 V N -0.203 119.633 119.914 -0.131 0.000 2.233 112 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 112 V C 0.727 176.801 176.094 -0.033 0.000 1.050 112 V CA 2.652 64.886 62.300 -0.110 0.000 1.010 112 V CB -1.410 30.479 31.823 0.110 0.000 0.637 112 V HN 0.695 nan 8.190 nan 0.000 0.444 113 D N -1.664 118.747 120.400 0.019 0.000 3.079 113 D HA -0.191 4.449 4.640 -0.000 0.000 0.214 113 D C 0.374 176.733 176.300 0.097 0.000 1.145 113 D CA 1.289 55.307 54.000 0.031 0.000 0.958 113 D CB -1.497 39.303 40.800 -0.001 0.000 1.117 113 D HN 0.802 nan 8.370 nan 0.000 0.416 114 H N 1.043 120.142 119.070 0.048 0.000 2.638 114 H HA 0.246 4.802 4.556 -0.000 0.000 0.303 114 H C 0.886 176.239 175.328 0.041 0.000 1.034 114 H CA -0.500 55.589 56.048 0.069 0.000 1.225 114 H CB 1.210 31.063 29.762 0.153 0.000 1.394 114 H HN 0.018 nan 8.280 nan 0.000 0.477 115 Q N 5.504 125.078 119.800 -0.377 0.000 2.665 115 Q HA 0.265 4.605 4.340 -0.000 0.000 0.189 115 Q C -0.792 174.898 176.000 -0.518 0.000 1.118 115 Q CA -0.495 55.095 55.803 -0.354 0.000 0.849 115 Q CB 0.557 29.205 28.738 -0.149 0.000 3.715 115 Q HN 0.627 nan 8.270 nan 0.000 0.439 116 L N 0.983 122.063 121.223 -0.238 0.000 2.365 116 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 116 L C -2.012 174.820 176.870 -0.063 0.000 1.000 116 L CA -2.117 52.634 54.840 -0.149 0.000 0.819 116 L CB 1.953 43.957 42.059 -0.091 0.000 1.284 116 L HN 0.541 nan 8.230 nan 0.000 0.418 117 P HA 0.134 nan 4.420 nan 0.000 0.335 117 P C 0.859 178.161 177.300 0.003 0.000 1.379 117 P CA -0.170 62.934 63.100 0.007 0.000 0.794 117 P CB 0.278 31.995 31.700 0.028 0.000 1.849 118 A N -0.799 122.027 122.820 0.010 0.000 1.954 118 A HA -0.024 4.296 4.320 -0.000 0.000 0.222 118 A C 1.426 179.015 177.584 0.008 0.000 1.199 118 A CA 2.313 54.355 52.037 0.009 0.000 0.657 118 A CB -1.653 17.354 19.000 0.012 0.000 0.823 118 A HN 0.682 nan 8.150 nan 0.000 0.463 119 G N -2.063 106.743 108.800 0.011 0.000 4.340 119 G HA2 0.366 4.326 3.960 -0.000 0.000 0.232 119 G HA3 0.366 4.326 3.960 -0.000 0.000 0.232 119 G C -0.532 174.379 174.900 0.019 0.000 3.572 119 G CA 0.098 45.205 45.100 0.012 0.000 0.648 119 G HN 0.529 nan 8.290 nan 0.000 0.221 120 I N 3.307 123.886 120.570 0.015 0.000 2.555 120 I HA 0.367 4.537 4.170 -0.000 0.000 0.275 120 I C 0.634 176.759 176.117 0.012 0.000 1.082 120 I CA -0.096 61.218 61.300 0.024 0.000 1.167 120 I CB 0.594 38.612 38.000 0.030 0.000 1.312 120 I HN 0.286 nan 8.210 nan 0.000 0.493 121 T N 3.510 118.071 114.554 0.013 0.000 2.788 121 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 121 T C 0.036 174.742 174.700 0.010 0.000 1.007 121 T CA -0.331 61.772 62.100 0.004 0.000 1.005 121 T CB 2.024 70.895 68.868 0.005 0.000 1.012 121 T HN 0.767 nan 8.240 nan 0.000 0.530 122 A N 0.249 123.071 122.820 0.004 0.000 2.601 122 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 122 A C -0.984 176.606 177.584 0.010 0.000 1.075 122 A CA -0.745 51.299 52.037 0.012 0.000 0.671 122 A CB 1.582 20.590 19.000 0.012 0.000 1.277 122 A HN 0.999 nan 8.150 nan 0.000 0.417 123 E N 0.378 120.588 120.200 0.017 0.000 3.397 123 E HA 0.293 4.643 4.350 -0.000 0.000 0.380 123 E C -1.235 175.379 176.600 0.023 0.000 0.989 123 E CA -0.315 56.095 56.400 0.017 0.000 0.783 123 E CB 0.403 30.110 29.700 0.012 0.000 1.334 123 E HN 1.303 nan 8.360 nan 0.000 0.457 124 C N 3.146 122.462 119.300 0.026 0.000 2.370 124 C HA 0.654 5.114 4.460 -0.000 0.000 0.354 124 C C -0.943 174.064 174.990 0.029 0.000 1.218 124 C CA -1.506 57.531 59.018 0.032 0.000 2.154 124 C CB 0.487 28.251 27.740 0.039 0.000 2.391 124 C HN 0.556 nan 8.230 nan 0.000 0.540 125 P HA -0.062 nan 4.420 nan 0.000 0.205 125 P C 1.089 178.406 177.300 0.028 0.000 1.181 125 P CA 1.752 64.867 63.100 0.026 0.000 0.933 125 P CB -0.146 31.570 31.700 0.026 0.000 0.775 126 T N -0.965 113.607 114.554 0.031 0.000 3.768 126 T HA 0.096 4.446 4.350 -0.000 0.000 0.372 126 T C 0.883 175.607 174.700 0.040 0.000 1.243 126 T CA 0.091 62.211 62.100 0.034 0.000 0.944 126 T CB -0.283 68.605 68.868 0.034 0.000 1.883 126 T HN 0.024 nan 8.240 nan 0.000 0.541 127 Q N -0.395 119.434 119.800 0.048 0.000 2.113 127 Q HA 0.212 4.552 4.340 -0.000 0.000 0.225 127 Q C 1.701 177.749 176.000 0.079 0.000 0.786 127 Q CA 0.013 55.852 55.803 0.060 0.000 0.989 127 Q CB 0.387 29.160 28.738 0.060 0.000 1.174 127 Q HN 0.794 nan 8.270 nan 0.000 0.470 128 T N -2.547 112.049 114.554 0.070 0.000 3.057 128 T HA 0.109 4.459 4.350 -0.000 0.000 0.254 128 T C 0.610 175.358 174.700 0.080 0.000 1.094 128 T CA 0.290 62.438 62.100 0.079 0.000 1.088 128 T CB 0.080 68.980 68.868 0.053 0.000 0.934 128 T HN 0.360 nan 8.240 nan 0.000 0.497 129 E N 0.317 120.559 120.200 0.069 0.000 2.393 129 E HA 0.741 5.091 4.350 -0.000 0.000 0.265 129 E C -1.377 175.262 176.600 0.065 0.000 0.941 129 E CA -1.366 55.077 56.400 0.071 0.000 0.801 129 E CB 1.795 31.532 29.700 0.062 0.000 1.313 129 E HN 0.226 nan 8.360 nan 0.000 0.435 130 I N 0.971 121.581 120.570 0.066 0.000 2.692 130 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 130 I C -1.090 175.062 176.117 0.059 0.000 1.200 130 I CA -1.322 60.011 61.300 0.056 0.000 1.036 130 I CB 2.413 40.443 38.000 0.049 0.000 1.258 130 I HN 0.525 nan 8.210 nan 0.000 0.421 131 V N 4.263 124.207 119.914 0.050 0.000 2.378 131 V HA 0.647 4.767 4.120 -0.000 0.000 0.288 131 V C -0.921 175.201 176.094 0.046 0.000 1.016 131 V CA -0.632 61.700 62.300 0.052 0.000 0.840 131 V CB 1.288 33.138 31.823 0.046 0.000 0.994 131 V HN 0.464 nan 8.190 nan 0.000 0.431 132 L N 5.186 126.441 121.223 0.054 0.000 2.305 132 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 132 L C 0.094 177.000 176.870 0.061 0.000 1.013 132 L CA -0.274 54.595 54.840 0.049 0.000 0.819 132 L CB 1.582 43.669 42.059 0.046 0.000 1.227 132 L HN 0.652 nan 8.230 nan 0.000 0.417 133 K N 1.974 122.406 120.400 0.053 0.000 2.323 133 K HA 0.871 5.191 4.320 -0.000 0.000 0.259 133 K C -0.046 176.592 176.600 0.064 0.000 0.947 133 K CA -0.563 55.762 56.287 0.063 0.000 0.819 133 K CB 2.234 34.762 32.500 0.046 0.000 1.109 133 K HN 0.744 nan 8.250 nan 0.000 0.429 134 G N 0.126 108.982 108.800 0.093 0.000 2.708 134 G HA2 0.554 4.514 3.960 -0.000 0.000 0.289 134 G HA3 0.554 4.514 3.960 -0.000 0.000 0.289 134 G C -1.230 173.748 174.900 0.130 0.000 1.416 134 G CA -0.854 44.301 45.100 0.092 0.000 0.829 134 G HN 0.492 nan 8.290 nan 0.000 0.480 135 A N 0.048 122.934 122.820 0.110 0.000 2.842 135 A HA 0.624 4.944 4.320 -0.000 0.000 0.298 135 A C -0.133 177.545 177.584 0.157 0.000 1.293 135 A CA 0.093 52.204 52.037 0.123 0.000 0.959 135 A CB -0.199 18.842 19.000 0.069 0.000 1.119 135 A HN 0.514 nan 8.150 nan 0.000 0.564 136 D N -0.508 120.011 120.400 0.198 0.000 2.192 136 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 136 D C 0.456 176.754 176.300 -0.002 0.000 1.281 136 D CA -0.317 53.757 54.000 0.124 0.000 0.895 136 D CB 0.466 41.301 40.800 0.059 0.000 1.643 136 D HN 0.108 nan 8.370 nan 0.000 0.510 137 K N 2.090 122.335 120.400 -0.257 0.000 2.211 137 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 137 K C 1.365 177.804 176.600 -0.269 0.000 1.047 137 K CA 1.197 57.143 56.287 -0.568 0.000 0.935 137 K CB 0.195 31.864 32.500 -1.386 0.000 0.728 137 K HN 0.405 nan 8.250 nan 0.000 0.452 138 Q N 0.126 119.822 119.800 -0.174 0.000 2.491 138 Q HA -0.040 4.300 4.340 -0.000 0.000 0.214 138 Q C 0.454 176.417 176.000 -0.062 0.000 0.970 138 Q CA 0.369 56.111 55.803 -0.103 0.000 0.960 138 Q CB 0.394 29.090 28.738 -0.071 0.000 0.996 138 Q HN 0.227 nan 8.270 nan 0.000 0.524 139 V N -0.717 119.165 119.914 -0.053 0.000 3.305 139 V HA -0.046 4.074 4.120 -0.000 0.000 0.247 139 V C 1.572 177.660 176.094 -0.010 0.000 1.426 139 V CA 0.454 62.741 62.300 -0.021 0.000 1.162 139 V CB 0.065 31.888 31.823 -0.000 0.000 0.961 139 V HN 0.487 nan 8.190 nan 0.000 0.449 140 I N -0.001 120.562 120.570 -0.011 0.000 3.334 140 I HA 0.182 4.352 4.170 -0.000 0.000 0.282 140 I C 1.573 177.696 176.117 0.009 0.000 1.313 140 I CA 1.625 62.933 61.300 0.014 0.000 1.396 140 I CB -0.366 37.660 38.000 0.042 0.000 1.054 140 I HN 0.209 nan 8.210 nan 0.000 0.495 141 G N 0.424 109.214 108.800 -0.016 0.000 2.784 141 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.208 141 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.208 141 G C 1.398 176.283 174.900 -0.024 0.000 1.120 141 G CA 0.285 45.384 45.100 -0.001 0.000 0.774 141 G HN 0.372 nan 8.290 nan 0.000 0.528 142 Q N 1.217 120.998 119.800 -0.032 0.000 2.033 142 Q HA -0.049 4.291 4.340 -0.000 0.000 0.196 142 Q C 2.608 178.576 176.000 -0.053 0.000 0.970 142 Q CA 2.242 58.020 55.803 -0.041 0.000 0.828 142 Q CB -0.569 28.152 28.738 -0.029 0.000 0.895 142 Q HN 0.407 nan 8.270 nan 0.000 0.440 143 V N -1.048 118.855 119.914 -0.017 0.000 2.809 143 V HA 0.068 4.188 4.120 -0.000 0.000 0.256 143 V C 2.015 178.086 176.094 -0.038 0.000 1.080 143 V CA 1.643 63.952 62.300 0.017 0.000 1.102 143 V CB -1.200 30.685 31.823 0.103 0.000 0.705 143 V HN 0.348 nan 8.190 nan 0.000 0.475 144 A N 0.830 123.614 122.820 -0.060 0.000 1.930 144 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 144 A C 2.407 179.858 177.584 -0.222 0.000 1.175 144 A CA 1.776 53.738 52.037 -0.125 0.000 0.627 144 A CB -0.937 18.017 19.000 -0.077 0.000 0.815 144 A HN 1.055 nan 8.150 nan 0.000 0.443 145 A N -0.324 122.390 122.820 -0.176 0.000 2.209 145 A HA -0.021 4.299 4.320 -0.000 0.000 0.212 145 A C 1.330 178.751 177.584 -0.272 0.000 1.158 145 A CA 1.503 53.425 52.037 -0.192 0.000 0.742 145 A CB -0.287 18.642 19.000 -0.119 0.000 0.790 145 A HN 0.484 nan 8.150 nan 0.000 0.472 146 D N -0.389 119.799 120.400 -0.354 0.000 2.324 146 D HA 0.075 4.715 4.640 -0.000 0.000 0.212 146 D C 1.868 177.661 176.300 -0.846 0.000 0.984 146 D CA 0.468 54.108 54.000 -0.601 0.000 0.885 146 D CB -0.188 40.186 40.800 -0.711 0.000 0.996 146 D HN 0.443 nan 8.370 nan 0.000 0.505 147 L N 1.034 121.953 121.223 -0.506 0.000 2.068 147 L HA 0.039 4.379 4.340 -0.000 0.000 0.204 147 L C 2.629 179.313 176.870 -0.310 0.000 1.076 147 L CA 0.725 55.344 54.840 -0.368 0.000 0.753 147 L CB -0.432 41.542 42.059 -0.142 0.000 0.910 147 L HN -0.016 nan 8.230 nan 0.000 0.439 148 R N 1.411 121.713 120.500 -0.331 0.000 2.127 148 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 148 R C 1.642 177.822 176.300 -0.201 0.000 1.134 148 R CA 1.019 56.933 56.100 -0.310 0.000 0.975 148 R CB -0.612 29.390 30.300 -0.496 0.000 0.865 148 R HN 0.248 nan 8.270 nan 0.000 0.447 149 A N 0.562 123.220 122.820 -0.270 0.000 2.668 149 A HA 0.093 4.412 4.320 -0.000 0.000 0.223 149 A C 0.605 178.145 177.584 -0.073 0.000 1.896 149 A CA 0.784 52.704 52.037 -0.195 0.000 0.922 149 A CB -0.804 18.027 19.000 -0.281 0.000 1.713 149 A HN 0.554 nan 8.150 nan 0.000 0.750 150 Y N -2.438 117.832 120.300 -0.050 0.000 2.698 150 Y HA -0.431 4.119 4.550 0.000 0.000 0.481 150 Y C 2.394 178.363 175.900 0.115 0.000 1.043 150 Y CA 1.767 59.846 58.100 -0.035 0.000 3.048 150 Y CB -1.145 37.240 38.460 -0.125 0.000 1.026 150 Y HN 0.613 nan 8.280 nan 0.000 0.592 151 R N 1.193 121.900 120.500 0.345 0.000 2.043 151 R HA 0.164 4.504 4.340 -0.000 0.000 0.221 151 R C 0.052 176.448 176.300 0.161 0.000 1.196 151 R CA 1.272 57.543 56.100 0.285 0.000 0.949 151 R CB -0.180 30.270 30.300 0.250 0.000 0.838 151 R HN 0.342 nan 8.270 nan 0.000 0.446 152 R N -0.874 119.695 120.500 0.115 0.000 1.134 152 R HA -0.091 4.249 4.340 -0.000 0.000 0.422 152 R C -2.759 173.592 176.300 0.086 0.000 1.353 152 R CA 0.476 56.620 56.100 0.074 0.000 1.224 152 R CB -1.101 29.229 30.300 0.050 0.000 3.509 152 R HN 0.296 nan 8.270 nan 0.000 0.499 153 P HA -0.037 nan 4.420 nan 0.000 0.253 153 P C -0.528 176.803 177.300 0.052 0.000 1.170 153 P CA 0.474 63.619 63.100 0.074 0.000 0.806 153 P CB 0.346 32.086 31.700 0.066 0.000 0.775 154 E N 6.707 126.946 120.200 0.065 0.000 2.493 154 E HA -0.041 4.309 4.350 -0.000 0.000 0.255 154 E C -1.141 175.466 176.600 0.011 0.000 0.999 154 E CA -1.376 55.058 56.400 0.057 0.000 0.934 154 E CB 0.050 29.815 29.700 0.108 0.000 0.940 154 E HN 0.403 nan 8.360 nan 0.000 0.473 155 P HA -0.181 nan 4.420 nan 0.000 0.227 155 P C 0.659 177.813 177.300 -0.244 0.000 1.145 155 P CA 1.380 64.362 63.100 -0.197 0.000 0.769 155 P CB 0.066 31.574 31.700 -0.320 0.000 0.769 156 Y N 0.333 120.641 120.300 0.014 0.000 2.266 156 Y HA 0.099 4.649 4.550 0.000 0.000 0.294 156 Y C 2.387 178.291 175.900 0.006 0.000 1.127 156 Y CA 0.783 58.888 58.100 0.008 0.000 1.140 156 Y CB 0.014 38.477 38.460 0.006 0.000 1.071 156 Y HN -0.142 nan 8.280 nan 0.000 0.525 157 K N -1.130 119.370 120.400 0.166 0.000 2.380 157 K HA 0.278 4.598 4.320 -0.000 0.000 0.198 157 K C 1.176 177.809 176.600 0.055 0.000 1.070 157 K CA 0.575 56.916 56.287 0.089 0.000 1.040 157 K CB 1.062 33.602 32.500 0.066 0.000 0.903 157 K HN 0.299 nan 8.250 nan 0.000 0.549 158 G N 2.772 111.605 108.800 0.056 0.000 2.175 158 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.265 158 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.265 158 G C 0.138 175.070 174.900 0.053 0.000 0.979 158 G CA 0.525 45.653 45.100 0.046 0.000 0.663 158 G HN 0.303 nan 8.290 nan 0.000 0.533 159 K N 0.829 121.262 120.400 0.054 0.000 2.034 159 K HA 0.442 4.762 4.320 -0.000 0.000 0.225 159 K C 1.050 177.727 176.600 0.128 0.000 1.190 159 K CA 0.620 56.935 56.287 0.046 0.000 1.152 159 K CB -0.894 31.621 32.500 0.025 0.000 1.300 159 K HN 0.563 nan 8.250 nan 0.000 0.268 160 G N 0.248 109.137 108.800 0.148 0.000 2.871 160 G HA2 0.295 4.255 3.960 -0.000 0.000 0.282 160 G HA3 0.295 4.255 3.960 -0.000 0.000 0.282 160 G C -1.307 173.714 174.900 0.201 0.000 1.212 160 G CA -0.591 44.629 45.100 0.200 0.000 0.812 160 G HN 0.088 nan 8.290 nan 0.000 0.547 161 V N 2.849 122.851 119.914 0.146 0.000 2.220 161 V HA 0.341 4.461 4.120 -0.000 0.000 0.265 161 V C 0.667 176.797 176.094 0.061 0.000 1.078 161 V CA -0.761 61.602 62.300 0.105 0.000 0.872 161 V CB -0.115 31.744 31.823 0.059 0.000 1.121 161 V HN 0.769 nan 8.190 nan 0.000 0.460 162 R N 3.515 124.095 120.500 0.133 0.000 2.542 162 R HA 0.501 4.841 4.340 -0.000 0.000 0.227 162 R C -0.658 175.880 176.300 0.398 0.000 1.257 162 R CA -0.430 55.828 56.100 0.263 0.000 1.053 162 R CB 0.495 30.921 30.300 0.210 0.000 1.463 162 R HN 0.579 nan 8.270 nan 0.000 0.550 163 Y N -4.719 115.597 120.300 0.025 0.000 2.252 163 Y HA 0.505 5.055 4.550 -0.000 0.000 0.318 163 Y C -0.383 175.529 175.900 0.020 0.000 1.220 163 Y CA -0.876 57.239 58.100 0.024 0.000 1.207 163 Y CB 0.507 38.978 38.460 0.020 0.000 1.244 163 Y HN 0.875 nan 8.280 nan 0.000 0.404 164 A N 2.925 125.788 122.820 0.072 0.000 1.875 164 A HA -0.162 4.158 4.320 -0.000 0.000 0.247 164 A C 0.772 178.309 177.584 -0.078 0.000 1.213 164 A CA 2.369 54.407 52.037 0.002 0.000 0.776 164 A CB -1.301 17.714 19.000 0.024 0.000 1.097 164 A HN 0.987 nan 8.150 nan 0.000 0.325 165 D N -1.863 118.471 120.400 -0.109 0.000 4.120 165 D HA -0.086 4.554 4.640 -0.000 0.000 0.323 165 D C 0.295 176.508 176.300 -0.145 0.000 0.450 165 D CA 0.612 54.525 54.000 -0.145 0.000 0.745 165 D CB -0.773 39.893 40.800 -0.223 0.000 1.601 165 D HN 0.766 nan 8.370 nan 0.000 0.146 166 E N 1.091 121.219 120.200 -0.121 0.000 2.461 166 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 166 E C 1.424 178.008 176.600 -0.026 0.000 1.143 166 E CA 0.678 57.048 56.400 -0.050 0.000 0.994 166 E CB 0.625 30.354 29.700 0.047 0.000 0.973 166 E HN 0.184 nan 8.360 nan 0.000 0.457 167 V N -1.185 118.725 119.914 -0.006 0.000 2.602 167 V HA 0.052 4.172 4.120 -0.000 0.000 0.235 167 V C 1.332 177.430 176.094 0.006 0.000 1.087 167 V CA 0.483 62.780 62.300 -0.005 0.000 1.117 167 V CB -0.849 30.969 31.823 -0.007 0.000 0.820 167 V HN 0.575 nan 8.190 nan 0.000 0.490 168 V N 1.772 121.694 119.914 0.014 0.000 5.961 168 V HA -0.304 3.816 4.120 -0.000 0.000 0.311 168 V C 1.824 177.921 176.094 0.005 0.000 0.552 168 V CA 1.304 63.612 62.300 0.014 0.000 0.641 168 V CB -2.572 29.265 31.823 0.024 0.000 0.286 168 V HN 0.761 nan 8.190 nan 0.000 0.939 169 R N 0.635 121.133 120.500 -0.003 0.000 2.171 169 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 169 R C 0.856 177.153 176.300 -0.005 0.000 1.113 169 R CA 1.352 57.449 56.100 -0.006 0.000 0.887 169 R CB -0.310 29.983 30.300 -0.012 0.000 0.830 169 R HN 0.706 nan 8.270 nan 0.000 0.432 170 T N 0.365 114.909 114.554 -0.016 0.000 0.544 170 T HA -0.065 4.285 4.350 -0.000 0.000 0.774 170 T C -0.717 173.985 174.700 0.004 0.000 0.992 170 T CA 0.273 62.365 62.100 -0.012 0.000 4.075 170 T CB -0.039 68.835 68.868 0.010 0.000 2.302 170 T HN 0.174 nan 8.240 nan 0.000 0.398 171 K N 1.831 122.237 120.400 0.010 0.000 2.354 171 K HA 0.594 4.914 4.320 -0.000 0.000 0.238 171 K C 0.627 177.274 176.600 0.078 0.000 1.068 171 K CA -0.811 55.496 56.287 0.034 0.000 0.925 171 K CB 1.026 33.541 32.500 0.025 0.000 1.286 171 K HN 0.694 nan 8.250 nan 0.000 0.500 172 E N 0.212 120.456 120.200 0.074 0.000 2.312 172 E HA 0.349 4.699 4.350 -0.000 0.000 0.259 172 E C -0.625 176.041 176.600 0.109 0.000 1.122 172 E CA -0.684 55.764 56.400 0.080 0.000 0.922 172 E CB 1.049 30.776 29.700 0.045 0.000 1.109 172 E HN 0.554 nan 8.360 nan 0.000 0.442 173 A N 2.338 125.200 122.820 0.070 0.000 2.476 173 A HA 0.003 4.323 4.320 -0.000 0.000 0.275 173 A C 0.345 177.942 177.584 0.021 0.000 1.133 173 A CA 0.061 52.112 52.037 0.024 0.000 0.797 173 A CB -0.201 18.770 19.000 -0.049 0.000 1.081 173 A HN 0.547 nan 8.150 nan 0.000 0.510 174 K N 3.264 123.689 120.400 0.041 0.000 2.401 174 K HA -0.110 4.210 4.320 -0.000 0.000 0.267 174 K C 0.258 176.864 176.600 0.009 0.000 1.140 174 K CA 0.273 56.579 56.287 0.033 0.000 1.199 174 K CB 0.355 32.879 32.500 0.039 0.000 0.822 174 K HN 0.611 nan 8.250 nan 0.000 0.488 175 K N 5.029 125.435 120.400 0.011 0.000 2.395 175 K HA -0.048 4.272 4.320 -0.000 0.000 0.283 175 K C -0.424 176.178 176.600 0.003 0.000 1.068 175 K CA 0.224 56.513 56.287 0.004 0.000 1.039 175 K CB 0.342 32.846 32.500 0.006 0.000 0.924 175 K HN 0.489 nan 8.250 nan 0.000 0.468 176 K N 0.000 120.398 120.400 -0.003 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543