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 3odt_1_A DATA FIRST_RESID 0 DATA SEQUENCE FTGYQLSATL KGHDQDVRDV VAVDDSKVAS VSRDGTVRLW SKDDQWLGTV DATA SEQUENCE VYTGQGFLNS VCYDSEKELL LFGGKDTXIN GVPLFATSGE DPXYTLIGHQ DATA SEQUENCE GNVCSLSFQD GVVISGSWDK TAKVWKEGSL VYNLQAHNAS VWDAKVVSFS DATA SEQUENCE ENKFLTASAD KTIKLWQNDK VIKTFSGIHN DVVRHLAVVD DGHFISCSND DATA SEQUENCE GLIKLVDXHT GDVLRTYEGH ESFVYCIKLL PNGDIVSCGE DRTVRIWSKE DATA SEQUENCE NGSLKQVITL PAISIWSVDC XSNGDIIVGS SDNLVRIFSQ EKSRWAS 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.812 175.800 0.020 0.000 0.967 0 F CA 0.000 58.015 58.000 0.024 0.000 1.383 0 F CB 0.000 39.022 39.000 0.036 0.000 1.145 1 T N 2.001 116.146 114.554 -0.682 0.000 2.907 1 T HA 0.781 5.131 4.350 0.000 0.000 0.292 1 T C 0.136 174.241 174.700 -0.992 0.000 1.043 1 T CA -0.442 61.329 62.100 -0.548 0.000 1.003 1 T CB 1.694 70.430 68.868 -0.221 0.000 1.084 1 T HN 1.044 nan 8.240 nan 0.000 0.483 2 G N 0.534 109.077 108.800 -0.429 0.000 2.491 2 G HA2 0.411 4.371 3.960 0.000 0.000 0.242 2 G HA3 0.411 4.371 3.960 0.000 0.000 0.242 2 G C -0.839 173.967 174.900 -0.156 0.000 1.266 2 G CA -0.486 44.484 45.100 -0.217 0.000 0.844 2 G HN 0.666 nan 8.290 nan 0.000 0.571 3 Y N 0.370 120.636 120.300 -0.056 0.000 2.411 3 Y HA 0.247 4.797 4.550 -0.000 0.000 0.333 3 Y C 1.273 177.154 175.900 -0.032 0.000 1.186 3 Y CA 0.522 58.651 58.100 0.048 0.000 1.381 3 Y CB 0.851 39.366 38.460 0.092 0.000 1.273 3 Y HN 0.423 nan 8.280 nan 0.000 0.546 4 Q N 1.788 121.593 119.800 0.010 0.000 2.451 4 Q HA 0.373 4.713 4.340 0.000 0.000 0.281 4 Q C -1.512 174.409 176.000 -0.131 0.000 1.099 4 Q CA -1.569 54.050 55.803 -0.306 0.000 0.806 4 Q CB 2.720 30.626 28.738 -1.387 0.000 1.419 4 Q HN 0.527 nan 8.270 nan 0.000 0.427 5 L N 0.991 122.055 121.223 -0.265 0.000 2.513 5 L HA -0.006 4.334 4.340 0.000 0.000 0.272 5 L C 0.810 177.504 176.870 -0.293 0.000 1.187 5 L CA 1.046 55.516 54.840 -0.617 0.000 0.895 5 L CB 0.925 42.681 42.059 -0.503 0.000 1.147 5 L HN 0.760 nan 8.230 nan 0.000 0.483 6 S N 3.410 118.954 115.700 -0.259 0.000 2.460 6 S HA 0.587 5.057 4.470 0.000 0.000 0.226 6 S C 0.334 174.907 174.600 -0.044 0.000 1.057 6 S CA 0.351 58.542 58.200 -0.015 0.000 0.948 6 S CB 0.107 63.361 63.200 0.089 0.000 0.822 6 S HN 0.980 nan 8.310 nan 0.000 0.512 7 A N -0.025 122.676 122.820 -0.198 0.000 2.589 7 A HA 0.623 4.943 4.320 0.000 0.000 0.296 7 A C -1.043 176.351 177.584 -0.317 0.000 1.062 7 A CA -0.572 51.359 52.037 -0.177 0.000 0.686 7 A CB 1.317 20.242 19.000 -0.125 0.000 1.282 7 A HN 0.171 nan 8.150 nan 0.000 0.404 8 T N 2.005 116.418 114.554 -0.235 0.000 2.770 8 T HA 0.544 4.894 4.350 0.000 0.000 0.283 8 T C -0.994 173.551 174.700 -0.260 0.000 0.988 8 T CA -0.153 61.798 62.100 -0.249 0.000 0.957 8 T CB 0.538 69.312 68.868 -0.157 0.000 0.930 8 T HN 0.349 nan 8.240 nan 0.000 0.443 9 L N 3.948 124.910 121.223 -0.436 0.000 2.283 9 L HA 0.472 4.812 4.340 0.000 0.000 0.281 9 L C 0.230 176.828 176.870 -0.453 0.000 1.033 9 L CA -0.268 54.167 54.840 -0.675 0.000 0.848 9 L CB 0.937 42.089 42.059 -1.512 0.000 1.226 9 L HN 0.463 nan 8.230 nan 0.000 0.429 10 K N 1.580 121.950 120.400 -0.049 0.000 2.185 10 K HA 0.723 5.043 4.320 0.000 0.000 0.269 10 K C 0.559 177.353 176.600 0.324 0.000 0.987 10 K CA 0.175 56.530 56.287 0.112 0.000 0.865 10 K CB 1.262 33.804 32.500 0.071 0.000 1.090 10 K HN 0.635 nan 8.250 nan 0.000 0.450 11 G N 2.725 111.688 108.800 0.273 0.000 3.953 11 G HA2 -0.067 3.893 3.960 0.000 0.000 0.175 11 G HA3 -0.067 3.893 3.960 0.000 0.000 0.175 11 G C -0.434 174.501 174.900 0.058 0.000 0.875 11 G CA -0.482 44.707 45.100 0.148 0.000 0.908 11 G HN 0.608 nan 8.290 nan 0.000 0.367 12 H N 1.500 120.687 119.070 0.195 0.000 2.871 12 H HA 0.224 4.780 4.556 0.000 0.000 0.355 12 H C 0.155 175.523 175.328 0.067 0.000 1.092 12 H CA 0.631 56.746 56.048 0.112 0.000 1.420 12 H CB 1.393 31.229 29.762 0.124 0.000 1.400 12 H HN 0.162 nan 8.280 nan 0.000 0.604 13 D N 1.250 121.759 120.400 0.181 0.000 2.369 13 D HA 0.049 4.689 4.640 0.000 0.000 0.211 13 D C 0.552 176.891 176.300 0.066 0.000 1.077 13 D CA 0.500 54.559 54.000 0.098 0.000 0.842 13 D CB 1.128 41.968 40.800 0.067 0.000 0.947 13 D HN 0.433 nan 8.370 nan 0.000 0.509 14 Q N 0.100 119.934 119.800 0.056 0.000 2.857 14 Q HA 0.209 4.549 4.340 0.000 0.000 0.319 14 Q C -1.033 174.944 176.000 -0.038 0.000 0.963 14 Q CA -0.652 55.141 55.803 -0.016 0.000 0.770 14 Q CB 0.903 29.585 28.738 -0.093 0.000 1.492 14 Q HN -0.126 nan 8.270 nan 0.000 0.493 15 D N 0.590 120.947 120.400 -0.071 0.000 2.506 15 D HA 0.093 4.733 4.640 0.000 0.000 0.234 15 D C -0.401 175.827 176.300 -0.120 0.000 1.143 15 D CA 0.356 54.345 54.000 -0.019 0.000 0.871 15 D CB 0.490 41.292 40.800 0.004 0.000 1.190 15 D HN 0.040 nan 8.370 nan 0.000 0.459 16 V N 4.673 124.564 119.914 -0.039 0.000 2.408 16 V HA 0.113 4.233 4.120 0.000 0.000 0.267 16 V C 1.492 177.564 176.094 -0.037 0.000 1.047 16 V CA -0.215 62.008 62.300 -0.129 0.000 0.937 16 V CB 1.047 32.839 31.823 -0.052 0.000 0.999 16 V HN 0.436 nan 8.190 nan 0.000 0.472 17 R N 2.017 122.416 120.500 -0.168 0.000 2.237 17 R HA 0.280 4.620 4.340 0.000 0.000 0.195 17 R C -0.125 176.145 176.300 -0.051 0.000 0.956 17 R CA 0.211 56.181 56.100 -0.216 0.000 1.029 17 R CB 0.265 30.359 30.300 -0.343 0.000 0.972 17 R HN 0.720 nan 8.270 nan 0.000 0.493 18 D N -0.434 119.954 120.400 -0.020 0.000 2.803 18 D HA 0.215 4.855 4.640 0.000 0.000 0.218 18 D C -1.368 174.961 176.300 0.048 0.000 1.245 18 D CA -0.396 53.623 54.000 0.032 0.000 0.821 18 D CB 2.315 43.138 40.800 0.039 0.000 1.626 18 D HN -0.154 nan 8.370 nan 0.000 0.487 19 V N 0.083 120.035 119.914 0.064 0.000 2.962 19 V HA 0.940 5.060 4.120 0.000 0.000 0.313 19 V C -1.167 174.976 176.094 0.081 0.000 1.099 19 V CA -0.753 61.589 62.300 0.069 0.000 0.971 19 V CB 1.799 33.642 31.823 0.034 0.000 1.028 19 V HN 0.378 nan 8.190 nan 0.000 0.430 20 V N 2.364 122.328 119.914 0.085 0.000 2.932 20 V HA 0.884 5.004 4.120 0.000 0.000 0.307 20 V C 0.268 176.401 176.094 0.065 0.000 1.147 20 V CA 0.103 62.458 62.300 0.093 0.000 0.951 20 V CB 2.000 33.897 31.823 0.123 0.000 1.031 20 V HN 1.849 nan 8.190 nan 0.000 0.426 21 A N 4.797 127.660 122.820 0.072 0.000 2.409 21 A HA 0.576 4.896 4.320 0.000 0.000 0.262 21 A C 0.580 178.159 177.584 -0.007 0.000 1.113 21 A CA 0.221 52.292 52.037 0.057 0.000 0.790 21 A CB 1.201 20.255 19.000 0.091 0.000 1.046 21 A HN 1.089 nan 8.150 nan 0.000 0.496 22 V N 1.905 121.757 119.914 -0.102 0.000 2.599 22 V HA 0.151 4.271 4.120 0.000 0.000 0.237 22 V C 0.619 176.636 176.094 -0.129 0.000 1.081 22 V CA 1.880 63.950 62.300 -0.384 0.000 1.107 22 V CB -0.391 31.112 31.823 -0.533 0.000 0.808 22 V HN 1.080 nan 8.190 nan 0.000 0.486 23 D N -2.841 117.551 120.400 -0.013 0.000 2.825 23 D HA 0.171 4.811 4.640 0.000 0.000 0.327 23 D C -0.149 176.218 176.300 0.112 0.000 1.277 23 D CA -0.459 53.578 54.000 0.062 0.000 0.950 23 D CB 0.046 40.878 40.800 0.054 0.000 1.438 23 D HN -0.172 nan 8.370 nan 0.000 0.526 24 D N -1.083 119.383 120.400 0.111 0.000 2.350 24 D HA -0.022 4.618 4.640 0.000 0.000 0.216 24 D C 1.081 177.479 176.300 0.165 0.000 0.968 24 D CA 1.446 55.532 54.000 0.143 0.000 0.894 24 D CB -0.085 40.776 40.800 0.102 0.000 0.909 24 D HN 0.377 nan 8.370 nan 0.000 0.520 25 S N -1.457 114.303 115.700 0.100 0.000 2.629 25 S HA 0.243 4.713 4.470 0.000 0.000 0.236 25 S C 0.459 175.110 174.600 0.084 0.000 1.010 25 S CA -0.523 57.660 58.200 -0.028 0.000 0.981 25 S CB 0.748 63.883 63.200 -0.108 0.000 0.919 25 S HN -0.093 nan 8.310 nan 0.000 0.514 26 K N 1.320 121.882 120.400 0.269 0.000 2.535 26 K HA 0.589 4.909 4.320 0.000 0.000 0.251 26 K C -1.351 175.410 176.600 0.268 0.000 0.942 26 K CA -0.676 55.787 56.287 0.293 0.000 0.798 26 K CB 2.700 35.251 32.500 0.084 0.000 1.267 26 K HN 0.197 nan 8.250 nan 0.000 0.434 27 V N -1.337 118.769 119.914 0.320 0.000 3.040 27 V HA 0.990 5.110 4.120 0.000 0.000 0.312 27 V C -1.203 175.047 176.094 0.259 0.000 1.115 27 V CA -0.815 61.588 62.300 0.171 0.000 0.998 27 V CB 1.853 33.684 31.823 0.013 0.000 1.042 27 V HN 0.851 nan 8.190 nan 0.000 0.433 28 A N 2.112 125.044 122.820 0.187 0.000 2.454 28 A HA 1.037 5.357 4.320 0.000 0.000 0.302 28 A C -0.246 177.483 177.584 0.241 0.000 1.079 28 A CA -0.052 52.115 52.037 0.217 0.000 0.731 28 A CB 1.911 20.961 19.000 0.083 0.000 1.299 28 A HN 2.276 nan 8.150 nan 0.000 0.413 29 S N -0.408 115.477 115.700 0.308 0.000 2.564 29 S HA 0.825 5.295 4.470 0.000 0.000 0.274 29 S C -0.601 174.126 174.600 0.211 0.000 1.124 29 S CA -0.100 58.274 58.200 0.290 0.000 0.869 29 S CB 1.053 64.547 63.200 0.491 0.000 1.105 29 S HN 2.166 nan 8.310 nan 0.000 0.472 30 V N -1.400 118.536 119.914 0.037 0.000 3.040 30 V HA 1.016 5.136 4.120 0.000 0.000 0.312 30 V C -0.339 175.611 176.094 -0.240 0.000 1.115 30 V CA -0.425 61.844 62.300 -0.053 0.000 0.998 30 V CB 1.309 33.120 31.823 -0.020 0.000 1.042 30 V HN 1.309 nan 8.190 nan 0.000 0.433 31 S N 1.057 116.616 115.700 -0.234 0.000 2.579 31 S HA 0.531 5.001 4.470 0.000 0.000 0.272 31 S C 0.408 174.908 174.600 -0.168 0.000 1.141 31 S CA -0.728 57.281 58.200 -0.318 0.000 0.843 31 S CB 2.226 65.095 63.200 -0.551 0.000 1.122 31 S HN 0.842 nan 8.310 nan 0.000 0.468 32 R N 0.613 120.963 120.500 -0.251 0.000 2.293 32 R HA -0.043 4.297 4.340 0.000 0.000 0.219 32 R C 0.830 177.061 176.300 -0.116 0.000 1.091 32 R CA 1.521 57.417 56.100 -0.339 0.000 1.004 32 R CB -0.366 29.498 30.300 -0.726 0.000 0.865 32 R HN 0.729 nan 8.270 nan 0.000 0.469 33 D N -0.752 119.629 120.400 -0.033 0.000 2.378 33 D HA -0.019 4.621 4.640 0.000 0.000 0.227 33 D C 1.165 177.527 176.300 0.104 0.000 1.012 33 D CA 0.908 54.946 54.000 0.064 0.000 0.905 33 D CB 0.008 40.868 40.800 0.099 0.000 0.895 33 D HN 0.215 nan 8.370 nan 0.000 0.532 34 G N -0.249 108.622 108.800 0.119 0.000 2.157 34 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 34 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 34 G C 0.395 175.362 174.900 0.112 0.000 0.979 34 G CA 0.612 45.795 45.100 0.137 0.000 0.650 34 G HN 0.868 nan 8.290 nan 0.000 0.529 35 T N -2.137 112.478 114.554 0.102 0.000 2.925 35 T HA 0.736 5.086 4.350 0.000 0.000 0.285 35 T C -0.247 174.498 174.700 0.075 0.000 1.021 35 T CA -0.452 61.693 62.100 0.076 0.000 1.042 35 T CB 2.841 71.736 68.868 0.045 0.000 1.037 35 T HN 0.807 nan 8.240 nan 0.000 0.481 36 V N 2.682 122.566 119.914 -0.050 0.000 2.417 36 V HA 0.552 4.672 4.120 0.000 0.000 0.291 36 V C 0.176 176.201 176.094 -0.116 0.000 1.024 36 V CA -0.886 61.329 62.300 -0.140 0.000 0.861 36 V CB 1.140 32.691 31.823 -0.454 0.000 0.985 36 V HN 0.845 nan 8.190 nan 0.000 0.436 37 R N 3.609 124.060 120.500 -0.082 0.000 2.562 37 R HA 0.668 5.008 4.340 0.000 0.000 0.298 37 R C -1.331 174.773 176.300 -0.328 0.000 0.961 37 R CA -0.890 55.000 56.100 -0.350 0.000 0.881 37 R CB 2.250 32.143 30.300 -0.678 0.000 1.159 37 R HN 0.534 nan 8.270 nan 0.000 0.450 38 L N 3.224 124.209 121.223 -0.397 0.000 2.287 38 L HA 0.487 4.827 4.340 0.000 0.000 0.287 38 L C -1.668 175.038 176.870 -0.273 0.000 1.022 38 L CA -0.383 54.335 54.840 -0.203 0.000 0.814 38 L CB 0.758 42.751 42.059 -0.110 0.000 1.217 38 L HN 0.527 nan 8.230 nan 0.000 0.420 39 W N 4.035 125.391 121.300 0.093 0.000 2.475 39 W HA 0.697 5.357 4.660 0.000 0.000 0.317 39 W C -0.182 176.560 176.519 0.372 0.000 1.046 39 W CA -0.504 56.968 57.345 0.212 0.000 1.215 39 W CB 1.862 31.422 29.460 0.165 0.000 1.335 39 W HN 0.431 nan 8.180 nan 0.000 0.471 40 S N 2.491 118.467 115.700 0.461 0.000 2.482 40 S HA 0.440 4.910 4.470 0.000 0.000 0.303 40 S C -0.748 173.794 174.600 -0.097 0.000 1.091 40 S CA -1.084 57.223 58.200 0.179 0.000 1.057 40 S CB 1.650 64.885 63.200 0.057 0.000 1.031 40 S HN 0.395 nan 8.310 nan 0.000 0.485 41 K N 1.811 121.837 120.400 -0.623 0.000 2.240 41 K HA 0.263 4.583 4.320 0.000 0.000 0.271 41 K C -0.229 176.092 176.600 -0.465 0.000 1.018 41 K CA -0.412 55.291 56.287 -0.973 0.000 0.874 41 K CB 0.835 32.296 32.500 -1.733 0.000 1.098 41 K HN 0.602 nan 8.250 nan 0.000 0.458 42 D N 2.464 122.673 120.400 -0.319 0.000 2.928 42 D HA 0.013 4.653 4.640 0.000 0.000 0.265 42 D C 0.312 176.504 176.300 -0.180 0.000 1.542 42 D CA 0.829 54.715 54.000 -0.189 0.000 1.133 42 D CB 0.566 41.299 40.800 -0.112 0.000 1.057 42 D HN 0.580 nan 8.370 nan 0.000 0.331 43 D N -0.536 119.780 120.400 -0.140 0.000 2.615 43 D HA 0.085 4.725 4.640 0.000 0.000 0.259 43 D C 0.372 176.596 176.300 -0.127 0.000 0.999 43 D CA 0.478 54.410 54.000 -0.114 0.000 0.938 43 D CB 0.433 41.196 40.800 -0.061 0.000 1.121 43 D HN 0.127 nan 8.370 nan 0.000 0.487 44 Q N -0.658 119.084 119.800 -0.097 0.000 2.240 44 Q HA 0.382 4.722 4.340 0.000 0.000 0.260 44 Q C -1.027 174.921 176.000 -0.088 0.000 1.018 44 Q CA -0.525 55.258 55.803 -0.033 0.000 0.898 44 Q CB 1.141 29.910 28.738 0.052 0.000 1.301 44 Q HN 0.042 nan 8.270 nan 0.000 0.469 45 W N 1.284 122.617 121.300 0.055 0.000 2.316 45 W HA 0.507 5.167 4.660 -0.000 0.000 0.311 45 W C -0.745 175.868 176.519 0.156 0.000 1.217 45 W CA -0.355 57.053 57.345 0.104 0.000 1.199 45 W CB 0.577 30.089 29.460 0.086 0.000 1.202 45 W HN 0.338 nan 8.180 nan 0.000 0.528 46 L N 3.985 125.439 121.223 0.385 0.000 2.362 46 L HA 0.842 5.182 4.340 0.000 0.000 0.275 46 L C 0.006 177.028 176.870 0.254 0.000 0.998 46 L CA -0.456 54.544 54.840 0.265 0.000 0.820 46 L CB 1.494 43.620 42.059 0.112 0.000 1.270 46 L HN 0.425 nan 8.230 nan 0.000 0.415 47 G N 2.366 111.220 108.800 0.090 0.000 2.371 47 G HA2 0.640 4.600 3.960 0.000 0.000 0.326 47 G HA3 0.640 4.600 3.960 0.000 0.000 0.326 47 G C -1.014 173.624 174.900 -0.437 0.000 1.127 47 G CA -0.292 44.488 45.100 -0.534 0.000 0.885 47 G HN 0.603 nan 8.290 nan 0.000 0.477 48 T N 0.474 114.742 114.554 -0.477 0.000 2.893 48 T HA 0.390 4.740 4.350 0.000 0.000 0.293 48 T C -0.243 174.244 174.700 -0.355 0.000 1.027 48 T CA -0.428 61.483 62.100 -0.316 0.000 0.988 48 T CB 2.003 70.764 68.868 -0.178 0.000 1.043 48 T HN 0.336 nan 8.240 nan 0.000 0.461 49 V N 3.702 123.454 119.914 -0.269 0.000 2.455 49 V HA 0.139 4.259 4.120 0.000 0.000 0.273 49 V C 1.413 177.416 176.094 -0.152 0.000 1.045 49 V CA -0.028 62.136 62.300 -0.226 0.000 0.976 49 V CB 0.876 32.589 31.823 -0.185 0.000 0.993 49 V HN 0.883 nan 8.190 nan 0.000 0.475 50 V N 2.560 122.395 119.914 -0.133 0.000 3.644 50 V HA 0.404 4.524 4.120 0.000 0.000 0.267 50 V C 0.048 176.147 176.094 0.007 0.000 1.277 50 V CA 0.260 62.518 62.300 -0.070 0.000 1.096 50 V CB -0.602 31.172 31.823 -0.081 0.000 0.828 50 V HN 0.703 nan 8.190 nan 0.000 0.446 51 Y N -0.245 119.942 120.300 -0.189 0.000 2.480 51 Y HA 0.643 5.193 4.550 0.000 0.000 0.329 51 Y C -1.074 174.734 175.900 -0.154 0.000 1.127 51 Y CA -0.338 57.661 58.100 -0.169 0.000 1.037 51 Y CB 1.908 40.196 38.460 -0.286 0.000 1.320 51 Y HN -0.006 nan 8.280 nan 0.000 0.446 52 T N 4.200 118.258 114.554 -0.825 0.000 2.886 52 T HA 0.822 5.172 4.350 0.000 0.000 0.292 52 T C -0.456 173.731 174.700 -0.855 0.000 1.012 52 T CA -0.348 61.394 62.100 -0.596 0.000 0.982 52 T CB 1.635 70.320 68.868 -0.305 0.000 1.018 52 T HN 1.001 nan 8.240 nan 0.000 0.451 53 G N 0.550 109.137 108.800 -0.355 0.000 2.727 53 G HA2 0.466 4.426 3.960 0.000 0.000 0.289 53 G HA3 0.466 4.426 3.960 0.000 0.000 0.289 53 G C -0.126 174.777 174.900 0.006 0.000 1.418 53 G CA -0.470 44.561 45.100 -0.115 0.000 0.818 53 G HN 0.415 nan 8.290 nan 0.000 0.486 54 Q N -0.536 119.277 119.800 0.023 0.000 2.269 54 Q HA 0.129 4.469 4.340 0.000 0.000 0.201 54 Q C 1.520 177.542 176.000 0.036 0.000 0.946 54 Q CA 0.700 56.517 55.803 0.024 0.000 0.877 54 Q CB -0.002 28.732 28.738 -0.007 0.000 0.963 54 Q HN 0.597 nan 8.270 nan 0.000 0.472 55 G N 0.344 109.164 108.800 0.034 0.000 2.467 55 G HA2 0.270 4.230 3.960 0.000 0.000 0.257 55 G HA3 0.270 4.230 3.960 0.000 0.000 0.257 55 G C -0.560 174.419 174.900 0.132 0.000 1.227 55 G CA -0.525 44.558 45.100 -0.028 0.000 0.835 55 G HN -0.066 nan 8.290 nan 0.000 0.556 56 F N 0.127 120.062 119.950 -0.025 0.000 2.572 56 F HA 0.197 4.724 4.527 0.000 0.000 0.370 56 F C 0.909 176.670 175.800 -0.065 0.000 1.103 56 F CA -0.569 57.398 58.000 -0.056 0.000 1.286 56 F CB 0.364 39.307 39.000 -0.094 0.000 1.105 56 F HN 0.038 nan 8.300 nan 0.000 0.583 57 L N 4.503 125.803 121.223 0.129 0.000 2.296 57 L HA 0.393 4.733 4.340 0.000 0.000 0.286 57 L C 0.699 177.539 176.870 -0.049 0.000 1.023 57 L CA -0.401 54.468 54.840 0.048 0.000 0.812 57 L CB 1.231 43.331 42.059 0.068 0.000 1.223 57 L HN 0.537 nan 8.230 nan 0.000 0.421 58 N N 0.422 119.075 118.700 -0.080 0.000 2.210 58 N HA 0.067 4.807 4.740 0.000 0.000 0.203 58 N C -0.244 175.218 175.510 -0.080 0.000 1.175 58 N CA 0.144 53.109 53.050 -0.141 0.000 0.894 58 N CB 1.153 39.504 38.487 -0.228 0.000 1.041 58 N HN 0.656 nan 8.380 nan 0.000 0.506 59 S N -0.638 115.045 115.700 -0.029 0.000 2.556 59 S HA 0.706 5.176 4.470 0.000 0.000 0.271 59 S C -0.932 173.713 174.600 0.075 0.000 1.135 59 S CA -0.719 57.495 58.200 0.023 0.000 0.858 59 S CB 2.737 65.939 63.200 0.004 0.000 1.114 59 S HN -0.149 nan 8.310 nan 0.000 0.468 60 V N 0.955 120.929 119.914 0.100 0.000 3.120 60 V HA 0.846 4.966 4.120 0.000 0.000 0.303 60 V C -0.836 175.341 176.094 0.139 0.000 1.238 60 V CA -0.044 62.337 62.300 0.136 0.000 1.008 60 V CB 1.467 33.369 31.823 0.132 0.000 1.064 60 V HN 1.872 nan 8.190 nan 0.000 0.434 61 C N 3.545 122.933 119.300 0.147 0.000 3.336 61 C HA 0.841 5.301 4.460 0.000 0.000 0.339 61 C C -1.619 173.477 174.990 0.175 0.000 1.468 61 C CA -0.909 58.211 59.018 0.169 0.000 1.287 61 C CB 1.351 29.199 27.740 0.181 0.000 1.682 61 C HN 1.249 nan 8.230 nan 0.000 0.451 62 Y N 1.460 121.751 120.300 -0.015 0.000 2.346 62 Y HA 0.541 5.091 4.550 -0.000 0.000 0.332 62 Y C -0.698 174.955 175.900 -0.411 0.000 0.985 62 Y CA -0.475 57.544 58.100 -0.135 0.000 1.112 62 Y CB 1.018 39.447 38.460 -0.052 0.000 1.170 62 Y HN 0.909 nan 8.280 nan 0.000 0.447 63 D N 3.558 123.277 120.400 -1.135 0.000 2.365 63 D HA 0.098 4.738 4.640 0.000 0.000 0.237 63 D C 0.606 175.984 176.300 -1.537 0.000 1.190 63 D CA 0.254 53.165 54.000 -1.816 0.000 0.867 63 D CB 1.114 41.148 40.800 -1.276 0.000 1.050 63 D HN 0.630 nan 8.370 nan 0.000 0.491 64 S N 2.560 117.522 115.700 -1.230 0.000 2.522 64 S HA -0.032 4.438 4.470 0.000 0.000 0.227 64 S C 1.284 175.680 174.600 -0.340 0.000 0.986 64 S CA 0.294 58.037 58.200 -0.761 0.000 0.929 64 S CB 0.146 63.225 63.200 -0.202 0.000 0.769 64 S HN 0.551 nan 8.310 nan 0.000 0.529 65 E N 1.486 121.512 120.200 -0.289 0.000 2.099 65 E HA 0.103 4.453 4.350 0.000 0.000 0.191 65 E C 1.780 178.285 176.600 -0.157 0.000 0.962 65 E CA 0.449 56.772 56.400 -0.128 0.000 0.826 65 E CB 0.002 29.687 29.700 -0.024 0.000 0.788 65 E HN 0.471 nan 8.360 nan 0.000 0.461 66 K N 0.830 121.081 120.400 -0.248 0.000 2.365 66 K HA -0.039 4.281 4.320 0.000 0.000 0.199 66 K C -0.258 176.202 176.600 -0.233 0.000 1.045 66 K CA 0.393 56.540 56.287 -0.235 0.000 0.962 66 K CB 0.142 32.452 32.500 -0.317 0.000 0.759 66 K HN 0.098 nan 8.250 nan 0.000 0.469 67 E N 0.634 120.651 120.200 -0.305 0.000 2.271 67 E HA -0.212 4.138 4.350 0.000 0.000 0.223 67 E C -1.047 175.483 176.600 -0.116 0.000 1.223 67 E CA 0.264 56.575 56.400 -0.148 0.000 0.704 67 E CB -1.732 27.992 29.700 0.039 0.000 1.194 67 E HN 0.304 nan 8.360 nan 0.000 0.375 68 L N 0.933 121.987 121.223 -0.281 0.000 2.341 68 L HA 0.482 4.822 4.340 0.000 0.000 0.278 68 L C 0.388 177.225 176.870 -0.055 0.000 1.005 68 L CA -0.924 53.788 54.840 -0.214 0.000 0.818 68 L CB 1.311 43.127 42.059 -0.404 0.000 1.259 68 L HN 0.077 nan 8.230 nan 0.000 0.418 69 L N 4.690 125.959 121.223 0.077 0.000 2.313 69 L HA 0.364 4.704 4.340 0.000 0.000 0.282 69 L C -0.396 176.572 176.870 0.165 0.000 1.092 69 L CA -0.129 54.812 54.840 0.167 0.000 0.831 69 L CB 0.569 42.721 42.059 0.155 0.000 1.159 69 L HN 0.404 nan 8.230 nan 0.000 0.442 70 L N 5.051 126.332 121.223 0.098 0.000 2.309 70 L HA 0.628 4.968 4.340 0.000 0.000 0.282 70 L C -0.595 176.318 176.870 0.071 0.000 1.036 70 L CA -0.619 54.201 54.840 -0.034 0.000 0.806 70 L CB 1.193 43.207 42.059 -0.074 0.000 1.220 70 L HN 0.443 nan 8.230 nan 0.000 0.429 71 F N -0.003 119.878 119.950 -0.116 0.000 2.654 71 F HA 0.939 5.466 4.527 -0.000 0.000 0.308 71 F C -0.245 175.464 175.800 -0.152 0.000 1.108 71 F CA -0.814 57.115 58.000 -0.118 0.000 0.957 71 F CB 1.661 40.584 39.000 -0.129 0.000 1.309 71 F HN 0.487 nan 8.300 nan 0.000 0.446 72 G N -0.625 108.187 108.800 0.019 0.000 2.660 72 G HA2 0.763 4.723 3.960 0.000 0.000 0.290 72 G HA3 0.763 4.723 3.960 0.000 0.000 0.290 72 G C -1.105 173.762 174.900 -0.056 0.000 1.432 72 G CA -0.371 44.683 45.100 -0.077 0.000 0.807 72 G HN 1.565 nan 8.290 nan 0.000 0.485 73 G N -0.889 107.846 108.800 -0.108 0.000 2.565 73 G HA2 0.352 4.312 3.960 0.000 0.000 0.142 73 G HA3 0.352 4.312 3.960 0.000 0.000 0.142 73 G C 0.266 175.053 174.900 -0.190 0.000 1.181 73 G CA 0.001 45.011 45.100 -0.150 0.000 1.066 73 G HN 0.506 nan 8.290 nan 0.000 0.530 74 K N 0.825 121.134 120.400 -0.153 0.000 2.211 74 K HA -0.035 4.285 4.320 0.000 0.000 0.203 74 K C 1.868 178.385 176.600 -0.138 0.000 1.050 74 K CA 1.694 57.871 56.287 -0.183 0.000 0.945 74 K CB -0.177 32.200 32.500 -0.204 0.000 0.732 74 K HN 0.617 nan 8.250 nan 0.000 0.451 75 D N 0.525 120.865 120.400 -0.100 0.000 2.363 75 D HA -0.081 4.559 4.640 0.000 0.000 0.226 75 D C 0.305 176.568 176.300 -0.061 0.000 1.020 75 D CA 0.892 54.849 54.000 -0.072 0.000 0.892 75 D CB -0.339 40.436 40.800 -0.041 0.000 0.900 75 D HN 0.247 nan 8.370 nan 0.000 0.531 79 N N 3.040 121.233 118.700 -0.845 0.000 2.402 79 N HA 0.814 5.554 4.740 0.000 0.000 0.294 79 N C -0.488 174.441 175.510 -0.967 0.000 1.203 79 N CA -0.598 51.918 53.050 -0.891 0.000 0.838 79 N CB 2.757 40.681 38.487 -0.938 0.000 1.306 79 N HN 0.727 nan 8.380 nan 0.000 0.510 80 G N -0.401 108.166 108.800 -0.388 0.000 2.662 80 G HA2 0.571 4.531 3.960 0.000 0.000 0.302 80 G HA3 0.571 4.531 3.960 0.000 0.000 0.302 80 G C -0.800 174.103 174.900 0.005 0.000 1.389 80 G CA -0.485 44.532 45.100 -0.139 0.000 0.998 80 G HN 0.371 nan 8.290 nan 0.000 0.502 81 V N -0.445 119.531 119.914 0.102 0.000 2.962 81 V HA 0.888 5.008 4.120 0.000 0.000 0.313 81 V C -2.600 173.422 176.094 -0.120 0.000 1.099 81 V CA -2.635 59.685 62.300 0.032 0.000 0.971 81 V CB 2.457 34.356 31.823 0.127 0.000 1.028 81 V HN 0.634 nan 8.190 nan 0.000 0.430 82 P HA 0.350 nan 4.420 nan 0.000 0.275 82 P C 0.687 177.691 177.300 -0.494 0.000 1.266 82 P CA -0.415 62.343 63.100 -0.571 0.000 0.793 82 P CB 1.128 32.058 31.700 -1.283 0.000 1.074 83 L N -0.310 120.646 121.223 -0.445 0.000 2.610 83 L HA 0.002 4.342 4.340 0.000 0.000 0.232 83 L C 1.239 178.053 176.870 -0.094 0.000 1.149 83 L CA 1.007 55.743 54.840 -0.174 0.000 0.872 83 L CB -0.851 41.188 42.059 -0.033 0.000 0.992 83 L HN 0.372 nan 8.230 nan 0.000 0.447 84 F N -2.361 117.594 119.950 0.010 0.000 2.724 84 F HA 0.597 5.124 4.527 0.000 0.000 0.310 84 F C 0.870 176.672 175.800 0.003 0.000 1.107 84 F CA -1.355 56.645 58.000 -0.000 0.000 1.218 84 F CB -1.044 37.956 39.000 0.000 0.000 1.042 84 F HN -0.157 nan 8.300 nan 0.000 0.540 85 A N 1.537 124.328 122.820 -0.048 0.000 2.406 85 A HA 0.527 4.847 4.320 0.000 0.000 0.243 85 A C 0.588 178.201 177.584 0.048 0.000 1.082 85 A CA 0.464 52.517 52.037 0.027 0.000 0.786 85 A CB -0.165 18.824 19.000 -0.018 0.000 1.029 85 A HN 0.492 nan 8.150 nan 0.000 0.495 86 T N -0.654 113.932 114.554 0.053 0.000 2.855 86 T HA 0.584 4.934 4.350 0.000 0.000 0.281 86 T C 0.158 174.852 174.700 -0.010 0.000 1.007 86 T CA 0.006 62.115 62.100 0.015 0.000 1.009 86 T CB 1.023 69.902 68.868 0.019 0.000 0.983 86 T HN 1.399 nan 8.240 nan 0.000 0.455 87 S N 1.253 116.923 115.700 -0.051 0.000 2.558 87 S HA 0.433 4.903 4.470 0.000 0.000 0.293 87 S C 1.580 176.129 174.600 -0.085 0.000 1.292 87 S CA 0.093 58.233 58.200 -0.099 0.000 1.063 87 S CB -0.220 62.908 63.200 -0.120 0.000 0.831 87 S HN 2.335 nan 8.310 nan 0.000 0.499 88 G N 2.047 110.775 108.800 -0.119 0.000 2.254 88 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 88 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 88 G C -0.267 174.612 174.900 -0.035 0.000 1.003 88 G CA -0.015 45.036 45.100 -0.081 0.000 0.622 88 G HN 0.819 nan 8.290 nan 0.000 0.507 89 E N 2.053 122.253 120.200 -0.001 0.000 2.338 89 E HA 0.374 4.724 4.350 0.000 0.000 0.272 89 E C -0.557 176.096 176.600 0.087 0.000 1.029 89 E CA -0.523 55.904 56.400 0.045 0.000 0.872 89 E CB 0.705 30.445 29.700 0.067 0.000 1.015 89 E HN 0.322 nan 8.360 nan 0.000 0.417 90 D N 4.481 124.934 120.400 0.087 0.000 2.443 90 D HA 0.035 4.675 4.640 0.000 0.000 0.239 90 D C -1.552 174.844 176.300 0.159 0.000 1.136 90 D CA -0.783 53.294 54.000 0.127 0.000 0.879 90 D CB 0.114 40.962 40.800 0.080 0.000 1.195 90 D HN 0.299 nan 8.370 nan 0.000 0.443 94 T N 7.141 121.385 114.554 -0.517 0.000 2.971 94 T HA 0.571 4.921 4.350 0.000 0.000 0.304 94 T C -1.297 173.030 174.700 -0.621 0.000 1.038 94 T CA -0.646 61.163 62.100 -0.485 0.000 1.007 94 T CB 1.251 69.950 68.868 -0.281 0.000 1.055 94 T HN 0.509 nan 8.240 nan 0.000 0.451 95 L N 3.850 124.662 121.223 -0.685 0.000 2.294 95 L HA 0.628 4.968 4.340 0.000 0.000 0.283 95 L C -0.487 176.034 176.870 -0.583 0.000 1.015 95 L CA -0.781 53.555 54.840 -0.839 0.000 0.831 95 L CB 1.372 42.509 42.059 -1.535 0.000 1.217 95 L HN 0.551 nan 8.230 nan 0.000 0.420 96 I N 2.146 122.581 120.570 -0.226 0.000 2.412 96 I HA 0.705 4.875 4.170 0.000 0.000 0.296 96 I C 0.669 176.899 176.117 0.188 0.000 0.987 96 I CA 0.258 61.534 61.300 -0.039 0.000 1.180 96 I CB 1.671 39.642 38.000 -0.049 0.000 1.340 96 I HN 0.745 nan 8.210 nan 0.000 0.455 97 G N 5.130 114.023 108.800 0.154 0.000 3.609 97 G HA2 -0.084 3.876 3.960 0.000 0.000 0.219 97 G HA3 -0.084 3.876 3.960 0.000 0.000 0.219 97 G C 0.098 175.001 174.900 0.005 0.000 0.951 97 G CA -0.546 44.600 45.100 0.077 0.000 0.867 97 G HN 0.562 nan 8.290 nan 0.000 0.478 98 H N 0.971 120.122 119.070 0.134 0.000 2.771 98 H HA 0.364 4.920 4.556 0.000 0.000 0.364 98 H C 0.518 175.855 175.328 0.015 0.000 1.133 98 H CA 0.558 56.640 56.048 0.058 0.000 1.423 98 H CB 1.268 31.060 29.762 0.049 0.000 1.425 98 H HN 0.145 nan 8.280 nan 0.000 0.606 99 Q N 1.134 121.035 119.800 0.168 0.000 2.135 99 Q HA 0.284 4.624 4.340 0.000 0.000 0.222 99 Q C 0.619 176.657 176.000 0.063 0.000 0.808 99 Q CA -0.159 55.693 55.803 0.082 0.000 1.049 99 Q CB 1.713 30.486 28.738 0.059 0.000 1.168 99 Q HN 0.837 nan 8.270 nan 0.000 0.483 100 G N 0.541 109.372 108.800 0.052 0.000 2.663 100 G HA2 0.228 4.188 3.960 0.000 0.000 0.299 100 G HA3 0.228 4.188 3.960 0.000 0.000 0.299 100 G C -1.066 173.762 174.900 -0.121 0.000 1.372 100 G CA -0.851 44.254 45.100 0.009 0.000 0.781 100 G HN 0.035 nan 8.290 nan 0.000 0.491 101 N N -0.530 118.041 118.700 -0.215 0.000 2.292 101 N HA 0.082 4.822 4.740 0.000 0.000 0.258 101 N C 0.159 175.318 175.510 -0.585 0.000 1.261 101 N CA 0.193 52.931 53.050 -0.521 0.000 0.845 101 N CB 0.773 38.581 38.487 -1.132 0.000 1.064 101 N HN 0.288 nan 8.380 nan 0.000 0.471 102 V N 4.917 124.548 119.914 -0.470 0.000 2.339 102 V HA 0.065 4.185 4.120 0.000 0.000 0.261 102 V C 1.254 177.108 176.094 -0.399 0.000 1.058 102 V CA -0.557 61.480 62.300 -0.438 0.000 0.897 102 V CB -0.279 31.372 31.823 -0.287 0.000 1.052 102 V HN 0.974 nan 8.190 nan 0.000 0.480 103 C N 1.528 120.565 119.300 -0.438 0.000 2.799 103 C HA 0.471 4.931 4.460 0.000 0.000 0.267 103 C C 1.042 176.013 174.990 -0.031 0.000 1.257 103 C CA -0.015 58.817 59.018 -0.310 0.000 1.702 103 C CB -1.362 26.117 27.740 -0.435 0.000 1.934 103 C HN 0.776 nan 8.230 nan 0.000 0.594 104 S N -0.073 115.612 115.700 -0.025 0.000 2.550 104 S HA 0.812 5.282 4.470 0.000 0.000 0.270 104 S C -1.503 173.133 174.600 0.059 0.000 1.145 104 S CA -0.520 57.731 58.200 0.084 0.000 0.852 104 S CB 1.348 64.638 63.200 0.150 0.000 1.119 104 S HN 0.380 nan 8.310 nan 0.000 0.465 105 L N 1.440 122.725 121.223 0.102 0.000 2.445 105 L HA 0.844 5.184 4.340 0.000 0.000 0.262 105 L C -0.628 176.330 176.870 0.147 0.000 0.974 105 L CA -0.419 54.485 54.840 0.107 0.000 0.822 105 L CB 2.404 44.511 42.059 0.079 0.000 1.339 105 L HN 0.875 nan 8.230 nan 0.000 0.409 106 S N 1.437 117.235 115.700 0.163 0.000 2.541 106 S HA 0.718 5.188 4.470 0.000 0.000 0.271 106 S C -1.893 172.857 174.600 0.249 0.000 1.133 106 S CA -0.408 57.907 58.200 0.193 0.000 0.876 106 S CB 1.531 64.823 63.200 0.153 0.000 1.105 106 S HN 0.396 nan 8.310 nan 0.000 0.470 107 F N 3.014 123.017 119.950 0.088 0.000 2.529 107 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 107 F C -0.654 175.186 175.800 0.067 0.000 1.118 107 F CA -0.156 57.883 58.000 0.064 0.000 0.915 107 F CB 1.723 40.734 39.000 0.018 0.000 1.161 107 F HN 0.623 nan 8.300 nan 0.000 0.445 108 Q N 4.857 124.306 119.800 -0.585 0.000 2.281 108 Q HA 0.251 4.591 4.340 0.000 0.000 0.263 108 Q C -1.334 174.279 176.000 -0.646 0.000 0.989 108 Q CA -0.573 54.973 55.803 -0.429 0.000 0.852 108 Q CB 1.481 30.167 28.738 -0.087 0.000 1.337 108 Q HN 0.794 nan 8.270 nan 0.000 0.418 109 D N 3.083 123.131 120.400 -0.588 0.000 2.708 109 D HA -0.219 4.421 4.640 0.000 0.000 0.236 109 D C 0.628 176.574 176.300 -0.590 0.000 1.146 109 D CA 1.829 55.471 54.000 -0.596 0.000 0.662 109 D CB -1.109 39.183 40.800 -0.847 0.000 1.059 109 D HN 1.109 nan 8.370 nan 0.000 0.428 110 G N -2.227 106.177 108.800 -0.660 0.000 2.179 110 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 110 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 110 G C 0.339 175.097 174.900 -0.237 0.000 0.977 110 G CA 0.290 45.220 45.100 -0.283 0.000 0.641 110 G HN 0.605 nan 8.290 nan 0.000 0.533 111 V N 1.106 120.759 119.914 -0.435 0.000 2.435 111 V HA 0.642 4.762 4.120 0.000 0.000 0.290 111 V C 0.523 176.564 176.094 -0.088 0.000 1.030 111 V CA -0.837 61.391 62.300 -0.121 0.000 0.881 111 V CB 1.887 33.728 31.823 0.031 0.000 0.983 111 V HN 0.246 nan 8.190 nan 0.000 0.445 112 V N 6.282 126.295 119.914 0.165 0.000 2.427 112 V HA 0.529 4.649 4.120 0.000 0.000 0.286 112 V C -0.179 176.085 176.094 0.283 0.000 1.034 112 V CA -0.450 62.011 62.300 0.268 0.000 0.893 112 V CB 1.735 33.725 31.823 0.278 0.000 0.982 112 V HN 0.758 nan 8.190 nan 0.000 0.452 113 I N 4.478 125.174 120.570 0.210 0.000 2.498 113 I HA 0.653 4.823 4.170 0.000 0.000 0.290 113 I C -0.149 176.078 176.117 0.183 0.000 1.032 113 I CA -0.011 61.377 61.300 0.147 0.000 1.073 113 I CB 2.015 40.019 38.000 0.007 0.000 1.251 113 I HN 0.780 nan 8.210 nan 0.000 0.426 114 S N 4.881 120.729 115.700 0.247 0.000 2.513 114 S HA 0.872 5.342 4.470 0.000 0.000 0.299 114 S C -0.361 174.320 174.600 0.136 0.000 1.087 114 S CA -0.691 57.651 58.200 0.236 0.000 1.012 114 S CB 1.833 65.298 63.200 0.442 0.000 1.044 114 S HN 0.822 nan 8.310 nan 0.000 0.485 115 G N 0.113 108.919 108.800 0.010 0.000 2.420 115 G HA2 0.637 4.597 3.960 0.000 0.000 0.331 115 G HA3 0.637 4.597 3.960 0.000 0.000 0.331 115 G C -0.936 173.822 174.900 -0.236 0.000 1.168 115 G CA -0.725 44.343 45.100 -0.054 0.000 0.936 115 G HN 0.932 nan 8.290 nan 0.000 0.479 116 S N 0.044 115.600 115.700 -0.240 0.000 2.564 116 S HA 0.412 4.882 4.470 0.000 0.000 0.274 116 S C -0.240 174.304 174.600 -0.093 0.000 1.124 116 S CA -0.688 57.306 58.200 -0.343 0.000 0.869 116 S CB 0.839 63.657 63.200 -0.638 0.000 1.105 116 S HN 0.510 nan 8.310 nan 0.000 0.472 117 W N 2.078 123.172 121.300 -0.345 0.000 2.721 117 W HA 0.068 4.728 4.660 -0.000 0.000 0.245 117 W C 1.458 177.874 176.519 -0.171 0.000 1.276 117 W CA 0.721 57.879 57.345 -0.311 0.000 1.342 117 W CB -0.921 28.358 29.460 -0.301 0.000 1.135 117 W HN 0.869 nan 8.180 nan 0.000 0.654 118 D N -0.090 120.365 120.400 0.092 0.000 2.378 118 D HA -0.143 4.497 4.640 0.000 0.000 0.227 118 D C 0.724 177.073 176.300 0.081 0.000 1.012 118 D CA 0.592 54.645 54.000 0.089 0.000 0.905 118 D CB -0.476 40.395 40.800 0.119 0.000 0.895 118 D HN 0.171 nan 8.370 nan 0.000 0.532 119 K N -1.551 118.889 120.400 0.068 0.000 3.470 119 K HA -0.145 4.175 4.320 0.000 0.000 0.305 119 K C -0.007 176.673 176.600 0.134 0.000 1.363 119 K CA 1.153 57.491 56.287 0.085 0.000 0.927 119 K CB -2.711 29.842 32.500 0.088 0.000 1.355 119 K HN 0.555 nan 8.250 nan 0.000 0.466 120 T N -2.373 112.250 114.554 0.116 0.000 2.930 120 T HA 0.820 5.170 4.350 0.000 0.000 0.290 120 T C -0.298 174.458 174.700 0.094 0.000 1.052 120 T CA -0.336 61.824 62.100 0.100 0.000 1.017 120 T CB 2.461 71.364 68.868 0.058 0.000 1.137 120 T HN 0.313 nan 8.240 nan 0.000 0.511 121 A N 1.387 124.184 122.820 -0.038 0.000 2.337 121 A HA 0.841 5.161 4.320 0.000 0.000 0.331 121 A C -0.511 176.950 177.584 -0.205 0.000 1.137 121 A CA -0.975 51.022 52.037 -0.066 0.000 0.807 121 A CB 1.133 20.020 19.000 -0.189 0.000 1.250 121 A HN 0.871 nan 8.150 nan 0.000 0.468 122 K N 0.340 120.637 120.400 -0.172 0.000 2.422 122 K HA 0.623 4.943 4.320 0.000 0.000 0.251 122 K C -1.625 174.615 176.600 -0.600 0.000 0.933 122 K CA -0.638 55.325 56.287 -0.540 0.000 0.798 122 K CB 2.598 34.585 32.500 -0.856 0.000 1.238 122 K HN 0.390 nan 8.250 nan 0.000 0.428 123 V N 2.538 121.984 119.914 -0.780 0.000 2.448 123 V HA 0.467 4.587 4.120 0.000 0.000 0.295 123 V C -1.385 174.370 176.094 -0.565 0.000 1.025 123 V CA -0.780 61.180 62.300 -0.567 0.000 0.859 123 V CB 0.704 32.163 31.823 -0.608 0.000 0.988 123 V HN 0.668 nan 8.190 nan 0.000 0.431 124 W N 3.679 124.894 121.300 -0.143 0.000 2.785 124 W HA 0.785 5.445 4.660 -0.000 0.000 0.333 124 W C -0.278 176.211 176.519 -0.050 0.000 1.062 124 W CA -0.824 56.457 57.345 -0.107 0.000 1.233 124 W CB 1.569 30.982 29.460 -0.079 0.000 1.413 124 W HN 0.291 nan 8.180 nan 0.000 0.489 125 K N 1.266 121.766 120.400 0.166 0.000 2.468 125 K HA 0.297 4.617 4.320 0.000 0.000 0.252 125 K C -0.434 176.237 176.600 0.118 0.000 0.932 125 K CA -1.102 55.259 56.287 0.123 0.000 0.794 125 K CB 2.349 34.884 32.500 0.058 0.000 1.241 125 K HN 0.634 nan 8.250 nan 0.000 0.428 126 E N 0.730 121.011 120.200 0.136 0.000 2.440 126 E HA -0.285 4.065 4.350 0.000 0.000 0.246 126 E C 0.443 177.115 176.600 0.120 0.000 1.165 126 E CA 0.762 57.235 56.400 0.122 0.000 0.726 126 E CB -1.355 28.391 29.700 0.076 0.000 1.271 126 E HN 1.123 nan 8.360 nan 0.000 0.397 127 G N -0.709 108.174 108.800 0.139 0.000 2.141 127 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 127 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 127 G C 0.013 174.914 174.900 0.002 0.000 0.982 127 G CA 0.335 45.425 45.100 -0.016 0.000 0.662 127 G HN 0.653 nan 8.290 nan 0.000 0.527 128 S N -0.906 114.868 115.700 0.123 0.000 2.547 128 S HA 0.666 5.136 4.470 0.000 0.000 0.281 128 S C -0.377 174.311 174.600 0.147 0.000 1.118 128 S CA -0.622 57.650 58.200 0.120 0.000 0.947 128 S CB 1.390 64.606 63.200 0.027 0.000 1.053 128 S HN 1.345 nan 8.310 nan 0.000 0.482 129 L N 6.338 127.588 121.223 0.045 0.000 2.418 129 L HA 0.373 4.713 4.340 0.000 0.000 0.274 129 L C 0.515 177.169 176.870 -0.360 0.000 1.135 129 L CA 0.709 55.317 54.840 -0.385 0.000 0.870 129 L CB 0.647 42.361 42.059 -0.575 0.000 1.154 129 L HN 0.638 nan 8.230 nan 0.000 0.462 130 V N 5.198 124.833 119.914 -0.465 0.000 2.690 130 V HA 0.125 4.245 4.120 0.000 0.000 0.240 130 V C -0.395 175.261 176.094 -0.729 0.000 1.078 130 V CA 0.414 62.364 62.300 -0.582 0.000 1.102 130 V CB -0.307 31.115 31.823 -0.669 0.000 0.800 130 V HN 0.652 nan 8.190 nan 0.000 0.479 131 Y N 0.115 120.209 120.300 -0.343 0.000 2.406 131 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 131 Y C -0.266 175.354 175.900 -0.467 0.000 0.975 131 Y CA -1.735 56.168 58.100 -0.328 0.000 1.056 131 Y CB 0.958 39.255 38.460 -0.272 0.000 1.210 131 Y HN -0.006 nan 8.280 nan 0.000 0.448 132 N N 3.295 121.870 118.700 -0.208 0.000 2.439 132 N HA 0.335 5.075 4.740 0.000 0.000 0.249 132 N C -1.522 173.837 175.510 -0.252 0.000 1.003 132 N CA -0.299 52.583 53.050 -0.281 0.000 0.942 132 N CB 0.525 38.883 38.487 -0.215 0.000 1.115 132 N HN 0.671 nan 8.380 nan 0.000 0.505 133 L N 3.086 124.047 121.223 -0.436 0.000 2.315 133 L HA 0.328 4.668 4.340 0.000 0.000 0.278 133 L C 0.220 176.890 176.870 -0.334 0.000 1.088 133 L CA -0.358 54.004 54.840 -0.796 0.000 0.899 133 L CB 0.313 41.418 42.059 -1.590 0.000 1.277 133 L HN 0.460 nan 8.230 nan 0.000 0.431 134 Q N 2.361 122.196 119.800 0.059 0.000 2.357 134 Q HA 0.614 4.954 4.340 0.000 0.000 0.266 134 Q C -0.037 176.154 176.000 0.318 0.000 1.021 134 Q CA 0.075 55.982 55.803 0.174 0.000 0.784 134 Q CB 1.695 30.479 28.738 0.075 0.000 1.243 134 Q HN 0.766 nan 8.270 nan 0.000 0.465 135 A N 3.004 126.009 122.820 0.309 0.000 1.583 135 A HA 0.068 4.388 4.320 0.000 0.000 0.191 135 A C -0.265 177.359 177.584 0.066 0.000 2.021 135 A CA -0.344 51.773 52.037 0.133 0.000 1.623 135 A CB -0.054 18.934 19.000 -0.020 0.000 1.582 135 A HN 0.738 nan 8.150 nan 0.000 0.283 136 H N 0.721 119.916 119.070 0.207 0.000 2.852 136 H HA 0.112 4.668 4.556 -0.000 0.000 0.362 136 H C 0.315 175.697 175.328 0.089 0.000 1.122 136 H CA 0.931 57.064 56.048 0.141 0.000 1.419 136 H CB 0.790 30.652 29.762 0.168 0.000 1.401 136 H HN 0.393 nan 8.280 nan 0.000 0.609 137 N N 0.063 118.892 118.700 0.214 0.000 2.280 137 N HA 0.175 4.915 4.740 0.000 0.000 0.192 137 N C -0.746 174.815 175.510 0.084 0.000 1.109 137 N CA 0.226 53.346 53.050 0.117 0.000 0.855 137 N CB 0.518 39.056 38.487 0.085 0.000 0.974 137 N HN 0.667 nan 8.380 nan 0.000 0.482 138 A N -1.558 121.316 122.820 0.090 0.000 2.557 138 A HA 0.592 4.912 4.320 0.000 0.000 0.292 138 A C -0.550 177.019 177.584 -0.025 0.000 1.139 138 A CA -0.635 51.411 52.037 0.015 0.000 0.665 138 A CB 0.179 19.183 19.000 0.007 0.000 1.285 138 A HN 0.019 nan 8.150 nan 0.000 0.433 139 S N -0.355 115.267 115.700 -0.131 0.000 2.561 139 S HA 0.266 4.736 4.470 0.000 0.000 0.294 139 S C 0.050 174.526 174.600 -0.207 0.000 1.294 139 S CA -0.063 58.002 58.200 -0.225 0.000 1.055 139 S CB 0.234 63.083 63.200 -0.585 0.000 0.819 139 S HN 0.823 nan 8.310 nan 0.000 0.503 140 V N 4.284 124.106 119.914 -0.152 0.000 2.320 140 V HA 0.132 4.252 4.120 0.000 0.000 0.265 140 V C 0.259 176.315 176.094 -0.063 0.000 1.048 140 V CA -0.345 61.890 62.300 -0.109 0.000 0.865 140 V CB 0.315 32.122 31.823 -0.028 0.000 1.043 140 V HN 1.057 nan 8.190 nan 0.000 0.474 141 W N 2.038 123.370 121.300 0.053 0.000 2.518 141 W HA 0.103 4.763 4.660 0.000 0.000 0.273 141 W C 0.895 177.466 176.519 0.085 0.000 1.247 141 W CA 0.393 57.809 57.345 0.118 0.000 1.288 141 W CB 0.517 30.049 29.460 0.121 0.000 1.107 141 W HN 0.528 nan 8.180 nan 0.000 0.586 142 D N -1.744 118.790 120.400 0.224 0.000 2.609 142 D HA 0.577 5.217 4.640 0.000 0.000 0.239 142 D C -1.462 174.854 176.300 0.025 0.000 1.229 142 D CA -0.687 53.354 54.000 0.067 0.000 0.808 142 D CB 1.561 42.282 40.800 -0.131 0.000 1.448 142 D HN -0.161 nan 8.370 nan 0.000 0.433 143 A N 1.911 124.731 122.820 -0.001 0.000 2.517 143 A HA 0.724 5.044 4.320 0.000 0.000 0.297 143 A C -1.388 176.215 177.584 0.032 0.000 1.050 143 A CA -0.786 51.265 52.037 0.023 0.000 0.694 143 A CB 1.639 20.642 19.000 0.005 0.000 1.277 143 A HN 0.250 nan 8.150 nan 0.000 0.400 144 K N 1.010 121.453 120.400 0.071 0.000 2.469 144 K HA 0.541 4.861 4.320 0.000 0.000 0.254 144 K C -0.977 175.742 176.600 0.199 0.000 0.939 144 K CA -0.684 55.665 56.287 0.104 0.000 0.812 144 K CB 2.238 34.776 32.500 0.063 0.000 1.301 144 K HN 0.468 nan 8.250 nan 0.000 0.433 145 V N 2.771 122.817 119.914 0.220 0.000 2.488 145 V HA 0.040 4.160 4.120 0.000 0.000 0.277 145 V C 1.423 177.612 176.094 0.159 0.000 1.046 145 V CA -0.089 62.384 62.300 0.288 0.000 0.986 145 V CB 1.137 33.116 31.823 0.260 0.000 0.989 145 V HN 0.559 nan 8.190 nan 0.000 0.475 146 V N 3.493 123.460 119.914 0.089 0.000 2.374 146 V HA 0.074 4.194 4.120 0.000 0.000 0.241 146 V C 0.964 177.074 176.094 0.027 0.000 1.034 146 V CA 1.464 63.794 62.300 0.050 0.000 1.037 146 V CB 0.616 32.451 31.823 0.020 0.000 0.682 146 V HN 0.814 nan 8.190 nan 0.000 0.463 147 S N -0.705 114.962 115.700 -0.054 0.000 2.720 147 S HA 0.326 4.796 4.470 0.000 0.000 0.278 147 S C 0.243 174.784 174.600 -0.098 0.000 1.172 147 S CA -0.682 57.479 58.200 -0.064 0.000 1.019 147 S CB 1.096 64.219 63.200 -0.128 0.000 1.049 147 S HN 0.368 nan 8.310 nan 0.000 0.483 148 F N 4.517 124.450 119.950 -0.030 0.000 2.234 148 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 148 F C 2.087 177.889 175.800 0.003 0.000 1.087 148 F CA 1.529 59.535 58.000 0.011 0.000 1.340 148 F CB -0.723 38.290 39.000 0.020 0.000 1.031 148 F HN 0.584 nan 8.300 nan 0.000 0.500 149 S N -0.252 114.787 115.700 -1.101 0.000 2.436 149 S HA -0.057 4.413 4.470 0.000 0.000 0.228 149 S C 1.467 175.853 174.600 -0.356 0.000 1.014 149 S CA 0.865 58.561 58.200 -0.841 0.000 0.950 149 S CB -0.671 62.006 63.200 -0.872 0.000 0.784 149 S HN 0.668 nan 8.310 nan 0.000 0.504 150 E N 1.228 121.252 120.200 -0.294 0.000 2.474 150 E HA 0.187 4.537 4.350 0.000 0.000 0.195 150 E C -0.516 175.949 176.600 -0.225 0.000 1.039 150 E CA -0.305 55.972 56.400 -0.205 0.000 0.881 150 E CB -0.054 29.540 29.700 -0.177 0.000 0.970 150 E HN 0.389 nan 8.360 nan 0.000 0.486 151 N N 2.171 120.716 118.700 -0.259 0.000 2.725 151 N HA -0.176 4.564 4.740 0.000 0.000 0.251 151 N C -0.932 174.029 175.510 -0.916 0.000 1.031 151 N CA 1.107 53.915 53.050 -0.402 0.000 0.720 151 N CB -0.982 37.467 38.487 -0.062 0.000 0.930 151 N HN 0.260 nan 8.380 nan 0.000 0.543 152 K N 0.230 120.083 120.400 -0.910 0.000 2.206 152 K HA 0.578 4.898 4.320 0.000 0.000 0.264 152 K C -0.402 175.689 176.600 -0.849 0.000 0.967 152 K CA -0.308 55.550 56.287 -0.716 0.000 0.844 152 K CB 0.920 33.255 32.500 -0.275 0.000 1.099 152 K HN -0.046 nan 8.250 nan 0.000 0.441 153 F N 1.687 121.713 119.950 0.126 0.000 2.603 153 F HA 0.538 5.065 4.527 0.000 0.000 0.317 153 F C -0.716 175.224 175.800 0.233 0.000 1.066 153 F CA -1.172 56.897 58.000 0.114 0.000 0.941 153 F CB 1.114 40.109 39.000 -0.007 0.000 1.291 153 F HN 0.166 nan 8.300 nan 0.000 0.472 154 L N 1.631 123.056 121.223 0.336 0.000 2.410 154 L HA 0.809 5.149 4.340 0.000 0.000 0.270 154 L C -0.479 176.522 176.870 0.218 0.000 0.983 154 L CA -0.117 54.866 54.840 0.239 0.000 0.822 154 L CB 2.053 44.101 42.059 -0.018 0.000 1.285 154 L HN 0.795 nan 8.230 nan 0.000 0.409 155 T N 1.670 116.428 114.554 0.341 0.000 2.907 155 T HA 0.961 5.311 4.350 0.000 0.000 0.292 155 T C -0.680 174.164 174.700 0.240 0.000 1.043 155 T CA -0.523 61.765 62.100 0.314 0.000 1.003 155 T CB 1.881 71.088 68.868 0.565 0.000 1.084 155 T HN 0.867 nan 8.240 nan 0.000 0.483 156 A N 1.218 124.097 122.820 0.099 0.000 2.371 156 A HA 0.864 5.184 4.320 0.000 0.000 0.311 156 A C -0.179 177.384 177.584 -0.035 0.000 1.068 156 A CA -0.791 51.280 52.037 0.058 0.000 0.744 156 A CB 1.741 20.790 19.000 0.081 0.000 1.239 156 A HN 1.098 nan 8.150 nan 0.000 0.435 157 S N 0.605 116.258 115.700 -0.079 0.000 2.595 157 S HA 0.603 5.073 4.470 0.000 0.000 0.281 157 S C 0.900 175.562 174.600 0.103 0.000 1.117 157 S CA 0.216 58.343 58.200 -0.122 0.000 0.873 157 S CB 1.666 64.487 63.200 -0.633 0.000 1.108 157 S HN 1.848 nan 8.310 nan 0.000 0.477 158 A N 1.708 124.631 122.820 0.172 0.000 2.178 158 A HA -0.030 4.290 4.320 0.000 0.000 0.218 158 A C 1.273 178.912 177.584 0.092 0.000 1.157 158 A CA 1.786 53.925 52.037 0.170 0.000 0.689 158 A CB -0.790 18.303 19.000 0.155 0.000 0.787 158 A HN 0.897 nan 8.150 nan 0.000 0.465 159 D N -1.162 119.291 120.400 0.088 0.000 2.336 159 D HA -0.028 4.612 4.640 0.000 0.000 0.229 159 D C 0.514 176.888 176.300 0.123 0.000 1.061 159 D CA 0.398 54.465 54.000 0.110 0.000 0.875 159 D CB -0.484 40.410 40.800 0.157 0.000 0.904 159 D HN 0.479 nan 8.370 nan 0.000 0.525 160 K N -1.376 119.097 120.400 0.122 0.000 3.423 160 K HA -0.144 4.176 4.320 0.000 0.000 0.306 160 K C -0.115 176.594 176.600 0.182 0.000 1.331 160 K CA 1.159 57.527 56.287 0.136 0.000 0.905 160 K CB -2.714 29.854 32.500 0.112 0.000 1.332 160 K HN 0.568 nan 8.250 nan 0.000 0.473 161 T N -1.721 112.960 114.554 0.213 0.000 2.916 161 T HA 0.787 5.137 4.350 0.000 0.000 0.292 161 T C -0.171 174.725 174.700 0.327 0.000 1.055 161 T CA -1.022 61.240 62.100 0.270 0.000 1.009 161 T CB 2.136 71.158 68.868 0.256 0.000 1.118 161 T HN 0.149 nan 8.240 nan 0.000 0.497 162 I N 1.263 122.045 120.570 0.354 0.000 2.441 162 I HA 0.499 4.669 4.170 0.000 0.000 0.295 162 I C -0.019 176.335 176.117 0.396 0.000 0.994 162 I CA -0.769 60.726 61.300 0.324 0.000 1.144 162 I CB 1.937 40.029 38.000 0.153 0.000 1.314 162 I HN 0.544 nan 8.210 nan 0.000 0.445 163 K N 5.513 126.121 120.400 0.346 0.000 2.324 163 K HA 0.590 4.910 4.320 0.000 0.000 0.253 163 K C -1.392 175.287 176.600 0.131 0.000 0.932 163 K CA -0.886 55.455 56.287 0.089 0.000 0.799 163 K CB 2.568 34.891 32.500 -0.294 0.000 1.154 163 K HN 0.298 nan 8.250 nan 0.000 0.425 164 L N 3.090 124.336 121.223 0.038 0.000 2.295 164 L HA 0.533 4.873 4.340 0.000 0.000 0.285 164 L C -1.747 175.059 176.870 -0.105 0.000 1.035 164 L CA -0.011 54.900 54.840 0.119 0.000 0.806 164 L CB 0.423 42.613 42.059 0.219 0.000 1.214 164 L HN 0.525 nan 8.230 nan 0.000 0.426 165 W N 3.699 125.022 121.300 0.039 0.000 2.781 165 W HA 0.667 5.327 4.660 0.000 0.000 0.345 165 W C -0.659 175.818 176.519 -0.070 0.000 1.085 165 W CA -0.471 56.884 57.345 0.018 0.000 1.198 165 W CB 1.331 30.872 29.460 0.134 0.000 1.423 165 W HN 0.470 nan 8.180 nan 0.000 0.532 166 Q N 3.012 122.887 119.800 0.124 0.000 2.321 166 Q HA 0.346 4.686 4.340 0.000 0.000 0.270 166 Q C 0.169 176.125 176.000 -0.074 0.000 1.032 166 Q CA -0.246 55.530 55.803 -0.045 0.000 0.784 166 Q CB 0.923 29.617 28.738 -0.073 0.000 1.264 166 Q HN 0.644 nan 8.270 nan 0.000 0.448 167 N N 2.015 120.565 118.700 -0.250 0.000 1.404 167 N HA -0.244 4.496 4.740 0.000 0.000 0.158 167 N C -0.433 174.726 175.510 -0.585 0.000 0.802 167 N CA 1.874 54.511 53.050 -0.688 0.000 1.056 167 N CB -1.038 37.261 38.487 -0.314 0.000 1.314 167 N HN 0.916 nan 8.380 nan 0.000 0.482 168 D N 1.335 121.585 120.400 -0.251 0.000 2.501 168 D HA 0.211 4.851 4.640 0.000 0.000 0.226 168 D C -0.440 176.034 176.300 0.290 0.000 1.198 168 D CA 0.265 54.292 54.000 0.044 0.000 0.830 168 D CB -0.077 40.775 40.800 0.087 0.000 1.014 168 D HN 0.360 nan 8.370 nan 0.000 0.496 169 K N 0.234 120.786 120.400 0.252 0.000 2.221 169 K HA 0.479 4.799 4.320 0.000 0.000 0.258 169 K C -0.560 176.060 176.600 0.032 0.000 0.944 169 K CA -1.073 55.308 56.287 0.156 0.000 0.823 169 K CB 3.097 35.613 32.500 0.027 0.000 1.113 169 K HN -0.162 nan 8.250 nan 0.000 0.431 170 V N 4.589 124.289 119.914 -0.357 0.000 2.572 170 V HA 0.034 4.154 4.120 0.000 0.000 0.291 170 V C 1.289 177.163 176.094 -0.366 0.000 1.039 170 V CA 0.172 62.035 62.300 -0.728 0.000 1.055 170 V CB 0.291 31.563 31.823 -0.918 0.000 0.969 170 V HN 0.789 nan 8.190 nan 0.000 0.482 171 I N 1.104 121.492 120.570 -0.304 0.000 4.187 171 I HA 0.494 4.664 4.170 0.000 0.000 0.326 171 I C 0.610 176.589 176.117 -0.230 0.000 1.302 171 I CA 0.232 61.412 61.300 -0.200 0.000 1.196 171 I CB 0.320 38.250 38.000 -0.116 0.000 1.095 171 I HN 0.521 nan 8.210 nan 0.000 0.411 172 K N 0.917 121.137 120.400 -0.299 0.000 2.557 172 K HA 0.482 4.802 4.320 0.000 0.000 0.261 172 K C -1.383 174.935 176.600 -0.469 0.000 0.932 172 K CA -0.402 55.649 56.287 -0.394 0.000 0.829 172 K CB 2.447 34.686 32.500 -0.436 0.000 1.358 172 K HN -0.033 nan 8.250 nan 0.000 0.430 173 T N 3.336 117.600 114.554 -0.483 0.000 2.807 173 T HA 0.482 4.832 4.350 0.000 0.000 0.279 173 T C -1.027 173.428 174.700 -0.408 0.000 0.993 173 T CA -0.382 61.515 62.100 -0.339 0.000 0.970 173 T CB 0.244 68.984 68.868 -0.213 0.000 0.950 173 T HN 0.288 nan 8.240 nan 0.000 0.441 174 F N 2.484 122.454 119.950 0.034 0.000 2.293 174 F HA 0.309 4.836 4.527 -0.000 0.000 0.370 174 F C 1.531 177.383 175.800 0.087 0.000 1.090 174 F CA -0.849 57.202 58.000 0.084 0.000 1.133 174 F CB 0.934 40.051 39.000 0.197 0.000 1.360 174 F HN 0.639 nan 8.300 nan 0.000 0.489 175 S N 0.231 116.025 115.700 0.157 0.000 2.524 175 S HA 0.159 4.629 4.470 0.000 0.000 0.215 175 S C 1.519 176.184 174.600 0.108 0.000 0.986 175 S CA 0.271 58.544 58.200 0.122 0.000 0.911 175 S CB 0.359 63.594 63.200 0.058 0.000 0.805 175 S HN 0.632 nan 8.310 nan 0.000 0.501 176 G N 1.048 109.913 108.800 0.109 0.000 3.434 176 G HA2 0.327 4.287 3.960 0.000 0.000 0.258 176 G HA3 0.327 4.287 3.960 0.000 0.000 0.258 176 G C 0.844 175.763 174.900 0.032 0.000 1.128 176 G CA -0.138 45.000 45.100 0.063 0.000 0.792 176 G HN 0.405 nan 8.290 nan 0.000 0.539 177 I N 0.003 120.598 120.570 0.043 0.000 2.556 177 I HA 0.197 4.367 4.170 0.000 0.000 0.251 177 I C 0.463 176.374 176.117 -0.343 0.000 1.105 177 I CA 0.772 61.992 61.300 -0.132 0.000 1.436 177 I CB -0.824 37.139 38.000 -0.063 0.000 1.139 177 I HN 0.079 nan 8.210 nan 0.000 0.438 178 H N -0.321 118.804 119.070 0.091 0.000 2.768 178 H HA 0.318 4.874 4.556 0.000 0.000 0.371 178 H C -0.070 175.296 175.328 0.063 0.000 1.151 178 H CA -0.448 55.640 56.048 0.068 0.000 1.165 178 H CB 1.323 31.126 29.762 0.069 0.000 1.722 178 H HN -0.176 nan 8.280 nan 0.000 0.543 179 N N 1.525 120.329 118.700 0.173 0.000 2.451 179 N HA 0.075 4.815 4.740 0.000 0.000 0.264 179 N C -1.257 174.312 175.510 0.098 0.000 1.167 179 N CA 0.122 53.239 53.050 0.112 0.000 0.898 179 N CB 0.234 38.767 38.487 0.076 0.000 1.176 179 N HN 0.579 nan 8.380 nan 0.000 0.507 180 D N -1.735 118.731 120.400 0.109 0.000 2.713 180 D HA 0.169 4.809 4.640 0.000 0.000 0.306 180 D C -0.863 175.450 176.300 0.021 0.000 1.299 180 D CA -0.489 53.540 54.000 0.048 0.000 0.823 180 D CB 1.518 42.334 40.800 0.027 0.000 1.353 180 D HN -0.242 nan 8.370 nan 0.000 0.447 181 V N 1.188 121.081 119.914 -0.036 0.000 2.584 181 V HA 0.083 4.203 4.120 0.000 0.000 0.303 181 V C 0.296 176.330 176.094 -0.101 0.000 1.035 181 V CA 0.001 62.278 62.300 -0.039 0.000 1.172 181 V CB 0.617 32.376 31.823 -0.106 0.000 0.896 181 V HN 0.268 nan 8.190 nan 0.000 0.486 182 V N 7.651 127.554 119.914 -0.019 0.000 2.432 182 V HA 0.380 4.500 4.120 0.000 0.000 0.275 182 V C 1.002 177.091 176.094 -0.007 0.000 1.043 182 V CA -0.562 61.698 62.300 -0.066 0.000 0.925 182 V CB 1.249 33.107 31.823 0.059 0.000 0.985 182 V HN 0.806 nan 8.190 nan 0.000 0.466 183 R N 1.461 121.914 120.500 -0.079 0.000 2.225 183 R HA 0.301 4.641 4.340 0.000 0.000 0.194 183 R C 0.160 176.596 176.300 0.225 0.000 0.957 183 R CA 0.369 56.440 56.100 -0.048 0.000 1.042 183 R CB 0.219 30.416 30.300 -0.173 0.000 1.004 183 R HN 0.827 nan 8.270 nan 0.000 0.509 184 H N -1.486 117.610 119.070 0.043 0.000 3.042 184 H HA 0.556 5.112 4.556 -0.000 0.000 0.346 184 H C -1.533 173.851 175.328 0.094 0.000 1.294 184 H CA -0.499 55.603 56.048 0.090 0.000 1.141 184 H CB 1.396 31.210 29.762 0.086 0.000 1.872 184 H HN -0.165 nan 8.280 nan 0.000 0.541 185 L N 1.334 122.490 121.223 -0.111 0.000 2.409 185 L HA 0.872 5.212 4.340 0.000 0.000 0.262 185 L C -0.977 175.927 176.870 0.058 0.000 0.992 185 L CA -1.085 53.756 54.840 0.003 0.000 0.817 185 L CB 2.270 44.281 42.059 -0.080 0.000 1.350 185 L HN 0.696 nan 8.230 nan 0.000 0.411 186 A N 1.904 124.809 122.820 0.142 0.000 2.375 186 A HA 0.714 5.034 4.320 0.000 0.000 0.295 186 A C -0.940 176.748 177.584 0.174 0.000 1.066 186 A CA -0.494 51.630 52.037 0.144 0.000 0.722 186 A CB 1.608 20.694 19.000 0.144 0.000 1.206 186 A HN 0.341 nan 8.150 nan 0.000 0.435 187 V N 4.049 124.055 119.914 0.154 0.000 2.455 187 V HA 0.095 4.215 4.120 0.000 0.000 0.273 187 V C 1.331 177.521 176.094 0.160 0.000 1.045 187 V CA 0.011 62.417 62.300 0.177 0.000 0.976 187 V CB 0.902 32.812 31.823 0.144 0.000 0.993 187 V HN 0.748 nan 8.190 nan 0.000 0.475 188 V N 3.955 123.974 119.914 0.175 0.000 2.346 188 V HA 0.027 4.147 4.120 0.000 0.000 0.244 188 V C 0.643 176.820 176.094 0.139 0.000 1.037 188 V CA 1.860 64.243 62.300 0.138 0.000 1.029 188 V CB -0.392 31.504 31.823 0.123 0.000 0.663 188 V HN 1.159 nan 8.190 nan 0.000 0.454 189 D N -3.435 117.070 120.400 0.176 0.000 2.851 189 D HA 0.126 4.766 4.640 0.000 0.000 0.339 189 D C -0.093 176.301 176.300 0.157 0.000 1.347 189 D CA -0.481 53.614 54.000 0.158 0.000 0.888 189 D CB -0.076 40.820 40.800 0.160 0.000 1.431 189 D HN -0.191 nan 8.370 nan 0.000 0.509 190 D N -1.085 119.385 120.400 0.117 0.000 2.311 190 D HA 0.098 4.738 4.640 0.000 0.000 0.212 190 D C 1.663 178.004 176.300 0.068 0.000 0.972 190 D CA 1.749 55.797 54.000 0.080 0.000 0.887 190 D CB -0.191 40.637 40.800 0.045 0.000 0.915 190 D HN 0.545 nan 8.370 nan 0.000 0.497 191 G N -1.747 107.089 108.800 0.060 0.000 3.192 191 G HA2 0.094 4.054 3.960 0.000 0.000 0.239 191 G HA3 0.094 4.054 3.960 0.000 0.000 0.239 191 G C -0.257 174.316 174.900 -0.544 0.000 1.084 191 G CA -0.219 44.778 45.100 -0.172 0.000 0.784 191 G HN 0.256 nan 8.290 nan 0.000 0.540 192 H N -1.052 118.067 119.070 0.082 0.000 3.038 192 H HA 0.541 5.097 4.556 0.000 0.000 0.362 192 H C -1.221 174.167 175.328 0.099 0.000 1.167 192 H CA -0.930 55.127 56.048 0.015 0.000 1.197 192 H CB 1.736 31.493 29.762 -0.009 0.000 1.840 192 H HN 0.150 nan 8.280 nan 0.000 0.540 193 F N 0.658 120.649 119.950 0.069 0.000 2.629 193 F HA 0.754 5.282 4.527 0.000 0.000 0.316 193 F C -1.282 174.536 175.800 0.029 0.000 1.081 193 F CA -1.520 56.498 58.000 0.030 0.000 0.954 193 F CB 1.166 40.145 39.000 -0.033 0.000 1.337 193 F HN 0.482 nan 8.300 nan 0.000 0.474 194 I N 0.985 121.718 120.570 0.271 0.000 2.493 194 I HA 0.880 5.050 4.170 0.000 0.000 0.298 194 I C -0.702 175.629 176.117 0.356 0.000 0.998 194 I CA -0.783 60.628 61.300 0.185 0.000 1.137 194 I CB 2.052 40.089 38.000 0.061 0.000 1.310 194 I HN 0.794 nan 8.210 nan 0.000 0.445 195 S N 4.172 120.070 115.700 0.331 0.000 2.599 195 S HA 0.872 5.342 4.470 0.000 0.000 0.287 195 S C -0.411 174.351 174.600 0.270 0.000 1.105 195 S CA -0.648 57.765 58.200 0.356 0.000 0.899 195 S CB 1.556 65.079 63.200 0.540 0.000 1.100 195 S HN 1.160 nan 8.310 nan 0.000 0.482 196 C N -0.349 119.025 119.300 0.123 0.000 3.080 196 C HA 0.993 5.453 4.460 0.000 0.000 0.307 196 C C -0.262 174.562 174.990 -0.277 0.000 1.311 196 C CA -0.469 58.530 59.018 -0.032 0.000 1.533 196 C CB 0.977 28.712 27.740 -0.009 0.000 1.970 196 C HN 1.193 nan 8.230 nan 0.000 0.467 197 S N 0.057 115.553 115.700 -0.341 0.000 2.596 197 S HA 0.432 4.902 4.470 0.000 0.000 0.270 197 S C 0.157 174.624 174.600 -0.222 0.000 1.155 197 S CA -0.428 57.523 58.200 -0.415 0.000 0.827 197 S CB 1.345 64.036 63.200 -0.849 0.000 1.130 197 S HN 0.835 nan 8.310 nan 0.000 0.467 198 N N 1.907 120.472 118.700 -0.225 0.000 2.519 198 N HA -0.070 4.670 4.740 0.000 0.000 0.186 198 N C 0.880 176.451 175.510 0.103 0.000 1.062 198 N CA 1.348 54.318 53.050 -0.134 0.000 0.910 198 N CB -0.360 37.855 38.487 -0.454 0.000 0.958 198 N HN 0.753 nan 8.380 nan 0.000 0.445 199 D N -1.049 119.366 120.400 0.026 0.000 2.378 199 D HA 0.047 4.687 4.640 0.000 0.000 0.227 199 D C 1.258 177.610 176.300 0.088 0.000 1.012 199 D CA 0.731 54.783 54.000 0.086 0.000 0.905 199 D CB -0.496 40.373 40.800 0.115 0.000 0.895 199 D HN 0.183 nan 8.370 nan 0.000 0.532 200 G N -0.459 108.378 108.800 0.061 0.000 2.176 200 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 200 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 200 G C -0.010 174.947 174.900 0.095 0.000 0.979 200 G CA 0.368 45.505 45.100 0.062 0.000 0.641 200 G HN 0.422 nan 8.290 nan 0.000 0.530 201 L N 0.146 121.425 121.223 0.093 0.000 2.330 201 L HA 0.794 5.134 4.340 0.000 0.000 0.271 201 L C 0.348 177.297 176.870 0.131 0.000 1.013 201 L CA -1.329 53.582 54.840 0.119 0.000 0.816 201 L CB 1.856 44.007 42.059 0.154 0.000 1.287 201 L HN 0.028 nan 8.230 nan 0.000 0.435 202 I N 1.573 122.188 120.570 0.074 0.000 2.474 202 I HA 0.441 4.611 4.170 0.000 0.000 0.294 202 I C -0.577 175.648 176.117 0.180 0.000 1.005 202 I CA -0.610 60.736 61.300 0.077 0.000 1.113 202 I CB 1.876 39.766 38.000 -0.184 0.000 1.289 202 I HN 0.476 nan 8.210 nan 0.000 0.436 203 K N 5.320 125.829 120.400 0.182 0.000 2.464 203 K HA 0.547 4.867 4.320 0.000 0.000 0.253 203 K C -1.512 175.130 176.600 0.069 0.000 0.933 203 K CA -0.958 55.380 56.287 0.084 0.000 0.801 203 K CB 3.075 35.521 32.500 -0.090 0.000 1.271 203 K HN 0.301 nan 8.250 nan 0.000 0.430 204 L N 2.973 124.235 121.223 0.066 0.000 2.275 204 L HA 0.417 4.757 4.340 0.000 0.000 0.288 204 L C -1.207 175.538 176.870 -0.210 0.000 1.046 204 L CA -0.271 54.553 54.840 -0.026 0.000 0.805 204 L CB 1.405 43.522 42.059 0.098 0.000 1.193 204 L HN 0.363 nan 8.230 nan 0.000 0.426 205 V N 4.711 124.348 119.914 -0.463 0.000 2.656 205 V HA 0.412 4.532 4.120 0.000 0.000 0.307 205 V C -0.161 175.638 176.094 -0.493 0.000 1.051 205 V CA -0.884 61.043 62.300 -0.622 0.000 0.893 205 V CB 1.640 32.700 31.823 -1.271 0.000 0.999 205 V HN 0.791 nan 8.190 nan 0.000 0.426 209 T N -2.049 112.493 114.554 -0.020 0.000 3.014 209 T HA 0.334 4.684 4.350 0.000 0.000 0.250 209 T C 1.850 176.561 174.700 0.019 0.000 1.060 209 T CA 0.861 62.910 62.100 -0.085 0.000 1.040 209 T CB 0.301 69.169 68.868 -0.000 0.000 0.971 209 T HN 0.948 nan 8.240 nan 0.000 0.497 210 G N 1.754 110.666 108.800 0.186 0.000 2.189 210 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 210 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 210 G C -0.274 174.691 174.900 0.109 0.000 0.975 210 G CA 0.175 45.464 45.100 0.315 0.000 0.644 210 G HN 0.598 nan 8.290 nan 0.000 0.537 211 D N 0.119 120.536 120.400 0.029 0.000 2.414 211 D HA 0.340 4.980 4.640 0.000 0.000 0.242 211 D C 0.796 177.059 176.300 -0.062 0.000 1.129 211 D CA 0.026 54.018 54.000 -0.013 0.000 0.885 211 D CB 1.597 42.391 40.800 -0.011 0.000 1.198 211 D HN 0.087 nan 8.370 nan 0.000 0.437 212 V N 4.195 124.065 119.914 -0.074 0.000 2.427 212 V HA 0.022 4.142 4.120 0.000 0.000 0.268 212 V C 1.543 177.578 176.094 -0.099 0.000 1.046 212 V CA -0.080 62.151 62.300 -0.116 0.000 0.970 212 V CB 0.766 32.517 31.823 -0.120 0.000 1.001 212 V HN 0.437 nan 8.190 nan 0.000 0.476 213 L N 4.073 125.235 121.223 -0.102 0.000 2.307 213 L HA 0.280 4.620 4.340 0.000 0.000 0.211 213 L C 1.134 177.928 176.870 -0.127 0.000 1.099 213 L CA 0.726 55.518 54.840 -0.080 0.000 0.816 213 L CB 0.004 42.042 42.059 -0.036 0.000 0.952 213 L HN 0.588 nan 8.230 nan 0.000 0.455 214 R N -1.133 119.255 120.500 -0.188 0.000 2.604 214 R HA 0.343 4.683 4.340 0.000 0.000 0.261 214 R C -1.536 174.494 176.300 -0.449 0.000 1.080 214 R CA -0.326 55.565 56.100 -0.349 0.000 0.917 214 R CB 1.932 31.961 30.300 -0.452 0.000 1.252 214 R HN -0.258 nan 8.270 nan 0.000 0.456 215 T N 3.337 117.588 114.554 -0.505 0.000 2.807 215 T HA 0.436 4.786 4.350 0.000 0.000 0.279 215 T C -1.444 172.910 174.700 -0.575 0.000 0.993 215 T CA -0.326 61.532 62.100 -0.403 0.000 0.970 215 T CB 0.652 69.399 68.868 -0.202 0.000 0.950 215 T HN 0.332 nan 8.240 nan 0.000 0.441 216 Y N 1.618 121.736 120.300 -0.302 0.000 2.478 216 Y HA 0.465 5.015 4.550 0.000 0.000 0.329 216 Y C 0.542 176.161 175.900 -0.468 0.000 0.967 216 Y CA -0.991 56.770 58.100 -0.564 0.000 1.255 216 Y CB 0.783 38.524 38.460 -1.199 0.000 1.103 216 Y HN 0.597 nan 8.280 nan 0.000 0.497 217 E N 1.621 121.815 120.200 -0.010 0.000 2.191 217 E HA 0.636 4.986 4.350 0.000 0.000 0.278 217 E C 0.540 177.338 176.600 0.330 0.000 0.972 217 E CA -0.118 56.355 56.400 0.122 0.000 0.804 217 E CB 1.013 30.755 29.700 0.069 0.000 1.110 217 E HN 0.871 nan 8.360 nan 0.000 0.394 218 G N 3.818 112.792 108.800 0.290 0.000 3.724 218 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 218 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 218 G C -0.260 174.699 174.900 0.097 0.000 0.928 218 G CA -0.584 44.633 45.100 0.195 0.000 0.879 218 G HN 0.595 nan 8.290 nan 0.000 0.424 219 H N 1.403 120.585 119.070 0.187 0.000 2.972 219 H HA 0.184 4.740 4.556 0.000 0.000 0.343 219 H C 0.790 176.114 175.328 -0.007 0.000 1.054 219 H CA 1.075 57.159 56.048 0.060 0.000 1.412 219 H CB 1.107 30.896 29.762 0.045 0.000 1.385 219 H HN 0.487 nan 8.280 nan 0.000 0.600 220 E N 1.091 121.337 120.200 0.078 0.000 2.474 220 E HA 0.096 4.446 4.350 0.000 0.000 0.195 220 E C 0.470 177.017 176.600 -0.089 0.000 1.039 220 E CA -0.098 56.294 56.400 -0.013 0.000 0.881 220 E CB 0.824 30.499 29.700 -0.043 0.000 0.970 220 E HN 0.277 nan 8.360 nan 0.000 0.486 221 S N -0.837 114.781 115.700 -0.135 0.000 3.359 221 S HA 0.413 4.883 4.470 0.000 0.000 0.323 221 S C -1.226 173.198 174.600 -0.293 0.000 1.143 221 S CA -0.854 57.141 58.200 -0.342 0.000 0.989 221 S CB 0.157 63.054 63.200 -0.506 0.000 1.375 221 S HN -0.007 nan 8.310 nan 0.000 0.728 222 F N 2.088 121.836 119.950 -0.336 0.000 2.563 222 F HA 0.340 4.867 4.527 -0.000 0.000 0.363 222 F C 0.376 175.722 175.800 -0.757 0.000 1.123 222 F CA -0.843 56.859 58.000 -0.496 0.000 1.307 222 F CB -0.094 38.563 39.000 -0.571 0.000 1.115 222 F HN 0.067 nan 8.300 nan 0.000 0.592 223 V N 4.598 124.271 119.914 -0.402 0.000 2.350 223 V HA 0.130 4.250 4.120 0.000 0.000 0.276 223 V C -0.082 175.801 176.094 -0.351 0.000 1.028 223 V CA -0.512 61.482 62.300 -0.510 0.000 0.860 223 V CB 0.718 32.327 31.823 -0.356 0.000 0.990 223 V HN 0.657 nan 8.190 nan 0.000 0.453 224 Y N 2.139 122.334 120.300 -0.174 0.000 2.503 224 Y HA 0.370 4.920 4.550 0.000 0.000 0.277 224 Y C 0.903 176.705 175.900 -0.164 0.000 1.102 224 Y CA -0.457 57.568 58.100 -0.124 0.000 1.261 224 Y CB 0.470 38.915 38.460 -0.025 0.000 1.096 224 Y HN 0.614 nan 8.280 nan 0.000 0.546 225 C N 1.239 120.508 119.300 -0.052 0.000 2.985 225 C HA 0.735 5.195 4.460 0.000 0.000 0.332 225 C C -1.160 173.787 174.990 -0.072 0.000 1.164 225 C CA -1.098 57.769 59.018 -0.253 0.000 1.347 225 C CB 0.101 27.703 27.740 -0.229 0.000 1.764 225 C HN 0.285 nan 8.230 nan 0.000 0.489 226 I N 2.772 123.360 120.570 0.030 0.000 2.769 226 I HA 0.767 4.937 4.170 0.000 0.000 0.298 226 I C -1.183 175.027 176.117 0.155 0.000 1.128 226 I CA -0.593 60.768 61.300 0.102 0.000 1.031 226 I CB 2.149 40.211 38.000 0.103 0.000 1.235 226 I HN 0.378 nan 8.210 nan 0.000 0.423 227 K N 4.794 125.259 120.400 0.108 0.000 2.512 227 K HA 0.616 4.936 4.320 0.000 0.000 0.263 227 K C -1.440 175.214 176.600 0.090 0.000 0.966 227 K CA -0.686 55.670 56.287 0.116 0.000 0.851 227 K CB 3.004 35.566 32.500 0.104 0.000 1.395 227 K HN 0.666 nan 8.250 nan 0.000 0.440 228 L N 2.787 124.068 121.223 0.097 0.000 2.275 228 L HA 0.433 4.773 4.340 0.000 0.000 0.288 228 L C 0.356 177.286 176.870 0.100 0.000 1.046 228 L CA -0.833 54.059 54.840 0.087 0.000 0.805 228 L CB 0.553 42.664 42.059 0.087 0.000 1.193 228 L HN 0.315 nan 8.230 nan 0.000 0.426 229 L N 4.528 125.814 121.223 0.105 0.000 2.472 229 L HA 0.152 4.492 4.340 0.000 0.000 0.260 229 L C -1.129 175.815 176.870 0.123 0.000 1.209 229 L CA -1.333 53.583 54.840 0.127 0.000 0.817 229 L CB 0.341 42.496 42.059 0.160 0.000 1.106 229 L HN 0.413 nan 8.230 nan 0.000 0.479 230 P HA -0.168 nan 4.420 nan 0.000 0.217 230 P C 0.550 177.914 177.300 0.106 0.000 1.148 230 P CA 1.249 64.417 63.100 0.114 0.000 0.828 230 P CB -0.071 31.698 31.700 0.116 0.000 0.783 231 N N -1.601 117.169 118.700 0.118 0.000 2.383 231 N HA 0.081 4.821 4.740 0.000 0.000 0.192 231 N C 1.216 176.784 175.510 0.098 0.000 1.141 231 N CA 0.735 53.849 53.050 0.107 0.000 0.851 231 N CB -0.735 37.827 38.487 0.124 0.000 0.976 231 N HN 0.204 nan 8.380 nan 0.000 0.465 232 G N -0.521 108.336 108.800 0.095 0.000 2.217 232 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 232 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 232 G C -0.422 174.523 174.900 0.076 0.000 0.990 232 G CA 0.170 45.317 45.100 0.079 0.000 0.627 232 G HN 0.463 nan 8.290 nan 0.000 0.522 233 D N 0.359 120.818 120.400 0.098 0.000 2.368 233 D HA 0.459 5.099 4.640 0.000 0.000 0.240 233 D C 1.090 177.437 176.300 0.078 0.000 1.169 233 D CA 0.167 54.225 54.000 0.097 0.000 0.906 233 D CB 0.674 41.552 40.800 0.131 0.000 1.187 233 D HN 0.369 nan 8.370 nan 0.000 0.435 234 I N 0.834 121.445 120.570 0.068 0.000 2.353 234 I HA 0.200 4.370 4.170 0.000 0.000 0.293 234 I C 0.029 176.243 176.117 0.162 0.000 0.992 234 I CA -0.841 60.489 61.300 0.051 0.000 1.268 234 I CB 1.728 39.641 38.000 -0.145 0.000 1.387 234 I HN -0.078 nan 8.210 nan 0.000 0.478 235 V N 6.482 126.461 119.914 0.108 0.000 2.459 235 V HA 0.667 4.787 4.120 0.000 0.000 0.295 235 V C -0.099 176.070 176.094 0.126 0.000 1.029 235 V CA 0.032 62.386 62.300 0.089 0.000 0.874 235 V CB 1.796 33.611 31.823 -0.013 0.000 0.985 235 V HN 0.904 nan 8.190 nan 0.000 0.438 236 S N 6.166 121.988 115.700 0.203 0.000 2.632 236 S HA 0.909 5.379 4.470 0.000 0.000 0.289 236 S C -0.514 174.191 174.600 0.176 0.000 1.115 236 S CA -0.293 58.041 58.200 0.223 0.000 0.889 236 S CB 1.578 65.043 63.200 0.442 0.000 1.116 236 S HN 1.807 nan 8.310 nan 0.000 0.486 237 C N -0.910 118.420 119.300 0.050 0.000 3.288 237 C HA 1.059 5.519 4.460 0.000 0.000 0.318 237 C C 0.337 175.192 174.990 -0.225 0.000 1.356 237 C CA 0.265 59.275 59.018 -0.013 0.000 1.359 237 C CB 0.841 28.569 27.740 -0.020 0.000 1.688 237 C HN 1.704 nan 8.230 nan 0.000 0.467 238 G N 0.432 109.080 108.800 -0.255 0.000 2.510 238 G HA2 0.462 4.422 3.960 0.000 0.000 0.277 238 G HA3 0.462 4.422 3.960 0.000 0.000 0.277 238 G C -0.311 174.350 174.900 -0.398 0.000 1.223 238 G CA 0.400 45.212 45.100 -0.480 0.000 0.887 238 G HN 0.880 nan 8.290 nan 0.000 0.485 239 E N 0.280 120.125 120.200 -0.593 0.000 2.347 239 E HA -0.021 4.329 4.350 0.000 0.000 0.196 239 E C 1.505 177.941 176.600 -0.274 0.000 1.008 239 E CA 1.561 57.728 56.400 -0.389 0.000 0.852 239 E CB 0.015 29.422 29.700 -0.488 0.000 0.783 239 E HN 0.447 nan 8.360 nan 0.000 0.505 240 D N -0.204 120.067 120.400 -0.215 0.000 2.325 240 D HA -0.044 4.596 4.640 0.000 0.000 0.234 240 D C -0.026 176.217 176.300 -0.096 0.000 1.122 240 D CA -0.034 53.891 54.000 -0.125 0.000 0.850 240 D CB -0.284 40.484 40.800 -0.052 0.000 0.921 240 D HN 0.151 nan 8.370 nan 0.000 0.513 241 R N -1.537 118.892 120.500 -0.119 0.000 3.963 241 R HA -0.137 4.203 4.340 0.000 0.000 0.394 241 R C -0.167 176.079 176.300 -0.089 0.000 1.131 241 R CA 1.244 57.280 56.100 -0.108 0.000 1.059 241 R CB -3.208 27.037 30.300 -0.092 0.000 1.614 241 R HN 0.542 nan 8.270 nan 0.000 0.546 242 T N -2.729 111.791 114.554 -0.058 0.000 2.912 242 T HA 0.691 5.041 4.350 0.000 0.000 0.288 242 T C 0.133 174.817 174.700 -0.026 0.000 1.030 242 T CA -0.795 61.267 62.100 -0.063 0.000 1.020 242 T CB 2.734 71.548 68.868 -0.090 0.000 1.056 242 T HN -0.008 nan 8.240 nan 0.000 0.480 243 V N 2.849 122.686 119.914 -0.128 0.000 2.459 243 V HA 0.612 4.732 4.120 0.000 0.000 0.295 243 V C 0.127 176.094 176.094 -0.212 0.000 1.029 243 V CA -0.866 61.344 62.300 -0.149 0.000 0.874 243 V CB 1.357 33.004 31.823 -0.292 0.000 0.985 243 V HN 0.870 nan 8.190 nan 0.000 0.438 244 R N 4.057 124.460 120.500 -0.163 0.000 2.750 244 R HA 0.752 5.092 4.340 0.000 0.000 0.281 244 R C -1.611 174.470 176.300 -0.366 0.000 0.972 244 R CA -0.831 55.037 56.100 -0.387 0.000 0.912 244 R CB 2.543 32.478 30.300 -0.608 0.000 1.187 244 R HN 0.531 nan 8.270 nan 0.000 0.464 245 I N 1.508 121.766 120.570 -0.520 0.000 2.436 245 I HA 0.409 4.579 4.170 0.000 0.000 0.289 245 I C -1.137 174.707 176.117 -0.455 0.000 1.010 245 I CA -0.291 60.823 61.300 -0.310 0.000 1.098 245 I CB 1.231 39.146 38.000 -0.141 0.000 1.266 245 I HN 0.410 nan 8.210 nan 0.000 0.434 246 W N 3.451 124.666 121.300 -0.142 0.000 2.844 246 W HA 0.579 5.238 4.660 -0.000 0.000 0.340 246 W C 0.153 176.617 176.519 -0.092 0.000 1.093 246 W CA -1.096 56.177 57.345 -0.121 0.000 1.212 246 W CB 1.476 30.857 29.460 -0.131 0.000 1.422 246 W HN 0.303 nan 8.180 nan 0.000 0.515 247 S N 3.234 119.053 115.700 0.199 0.000 2.465 247 S HA 0.011 4.481 4.470 0.000 0.000 0.280 247 S C 1.363 176.106 174.600 0.238 0.000 1.232 247 S CA -0.269 58.025 58.200 0.156 0.000 1.066 247 S CB 0.536 63.804 63.200 0.113 0.000 0.929 247 S HN 0.583 nan 8.310 nan 0.000 0.494 248 K N 3.983 124.471 120.400 0.147 0.000 2.057 248 K HA -0.090 4.230 4.320 0.000 0.000 0.207 248 K C 1.147 177.880 176.600 0.220 0.000 1.049 248 K CA 1.457 57.837 56.287 0.155 0.000 0.931 248 K CB -0.155 32.374 32.500 0.050 0.000 0.714 248 K HN 0.704 nan 8.250 nan 0.000 0.440 249 E N 0.796 121.073 120.200 0.129 0.000 2.152 249 E HA -0.139 4.211 4.350 0.000 0.000 0.192 249 E C 1.256 177.897 176.600 0.070 0.000 0.983 249 E CA 1.360 57.807 56.400 0.078 0.000 0.818 249 E CB -0.108 29.623 29.700 0.051 0.000 0.758 249 E HN 0.628 nan 8.360 nan 0.000 0.467 250 N N -2.122 116.636 118.700 0.096 0.000 2.118 250 N HA 0.116 4.856 4.740 0.000 0.000 0.226 250 N C 1.079 176.628 175.510 0.065 0.000 1.305 250 N CA 0.736 53.820 53.050 0.056 0.000 0.890 250 N CB 0.990 39.502 38.487 0.041 0.000 1.118 250 N HN 0.070 nan 8.380 nan 0.000 0.511 251 G N -0.354 108.548 108.800 0.171 0.000 2.199 251 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 251 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 251 G C -0.063 175.023 174.900 0.309 0.000 0.982 251 G CA 0.259 45.486 45.100 0.210 0.000 0.632 251 G HN 0.419 nan 8.290 nan 0.000 0.529 252 S N 0.116 115.931 115.700 0.191 0.000 2.558 252 S HA 0.321 4.791 4.470 0.000 0.000 0.291 252 S C 0.307 174.982 174.600 0.126 0.000 1.306 252 S CA 0.136 58.403 58.200 0.111 0.000 1.056 252 S CB 1.289 64.499 63.200 0.017 0.000 0.836 252 S HN 0.946 nan 8.310 nan 0.000 0.504 253 L N 4.501 125.712 121.223 -0.019 0.000 2.282 253 L HA 0.313 4.653 4.340 0.000 0.000 0.287 253 L C 0.791 177.435 176.870 -0.376 0.000 1.075 253 L CA 0.317 54.948 54.840 -0.348 0.000 0.839 253 L CB -0.010 41.773 42.059 -0.460 0.000 1.219 253 L HN 0.599 nan 8.230 nan 0.000 0.434 254 K N 2.644 122.765 120.400 -0.464 0.000 2.116 254 K HA 0.032 4.352 4.320 0.000 0.000 0.203 254 K C 0.267 176.583 176.600 -0.473 0.000 1.052 254 K CA 0.760 56.689 56.287 -0.597 0.000 0.952 254 K CB 0.280 32.146 32.500 -1.057 0.000 0.729 254 K HN 0.671 nan 8.250 nan 0.000 0.446 255 Q N 0.184 119.741 119.800 -0.405 0.000 2.386 255 Q HA 0.276 4.616 4.340 0.000 0.000 0.274 255 Q C -2.055 173.752 176.000 -0.320 0.000 1.011 255 Q CA -0.524 55.154 55.803 -0.207 0.000 0.867 255 Q CB 2.462 31.240 28.738 0.067 0.000 1.409 255 Q HN -0.127 nan 8.270 nan 0.000 0.395 256 V N 4.655 124.414 119.914 -0.258 0.000 2.444 256 V HA 0.512 4.632 4.120 0.000 0.000 0.294 256 V C -0.462 175.503 176.094 -0.215 0.000 1.022 256 V CA -0.502 61.630 62.300 -0.281 0.000 0.850 256 V CB 1.559 33.219 31.823 -0.271 0.000 0.992 256 V HN 0.669 nan 8.190 nan 0.000 0.426 257 I N 3.940 124.361 120.570 -0.249 0.000 2.330 257 I HA 0.392 4.562 4.170 0.000 0.000 0.289 257 I C 0.174 176.173 176.117 -0.197 0.000 1.001 257 I CA -0.015 61.136 61.300 -0.249 0.000 1.193 257 I CB 1.783 39.513 38.000 -0.450 0.000 1.345 257 I HN 0.513 nan 8.210 nan 0.000 0.461 258 T N 7.437 121.911 114.554 -0.134 0.000 2.771 258 T HA 0.606 4.956 4.350 0.000 0.000 0.281 258 T C -0.141 174.519 174.700 -0.066 0.000 0.982 258 T CA -0.415 61.625 62.100 -0.100 0.000 0.978 258 T CB 0.916 69.733 68.868 -0.086 0.000 0.930 258 T HN 0.272 nan 8.240 nan 0.000 0.447 259 L N 4.835 126.023 121.223 -0.059 0.000 2.333 259 L HA 0.502 4.842 4.340 0.000 0.000 0.269 259 L C -1.809 175.041 176.870 -0.034 0.000 1.010 259 L CA -2.584 52.240 54.840 -0.027 0.000 0.818 259 L CB 2.122 44.171 42.059 -0.016 0.000 1.306 259 L HN 0.387 nan 8.230 nan 0.000 0.430 260 P HA 0.218 nan 4.420 nan 0.000 0.218 260 P C -1.007 176.278 177.300 -0.025 0.000 1.793 260 P CA 0.069 63.155 63.100 -0.024 0.000 0.941 260 P CB 0.291 31.982 31.700 -0.016 0.000 1.919 261 A N 1.530 124.326 122.820 -0.040 0.000 2.455 261 A HA 0.486 4.806 4.320 0.000 0.000 0.300 261 A C 1.096 178.635 177.584 -0.075 0.000 1.040 261 A CA -0.825 51.184 52.037 -0.046 0.000 0.697 261 A CB 0.857 19.827 19.000 -0.049 0.000 1.265 261 A HN 0.220 nan 8.150 nan 0.000 0.407 262 I N -0.990 119.541 120.570 -0.066 0.000 2.493 262 I HA 0.056 4.226 4.170 0.000 0.000 0.254 262 I C 0.309 176.332 176.117 -0.157 0.000 1.160 262 I CA 1.189 62.440 61.300 -0.081 0.000 1.445 262 I CB -0.054 37.924 38.000 -0.036 0.000 1.086 262 I HN 0.252 nan 8.210 nan 0.000 0.433 263 S N 1.706 117.254 115.700 -0.254 0.000 2.548 263 S HA 0.608 5.078 4.470 0.000 0.000 0.276 263 S C -0.562 173.671 174.600 -0.612 0.000 1.129 263 S CA -0.564 57.319 58.200 -0.527 0.000 0.931 263 S CB 2.526 65.113 63.200 -1.021 0.000 1.068 263 S HN 0.089 nan 8.310 nan 0.000 0.480 264 I N 2.418 122.711 120.570 -0.461 0.000 2.330 264 I HA 0.251 4.421 4.170 0.000 0.000 0.286 264 I C -0.067 175.920 176.117 -0.217 0.000 1.025 264 I CA -0.505 60.620 61.300 -0.292 0.000 1.197 264 I CB 0.255 38.173 38.000 -0.137 0.000 1.358 264 I HN 0.878 nan 8.210 nan 0.000 0.467 265 W N 3.536 124.854 121.300 0.031 0.000 2.523 265 W HA 0.081 4.741 4.660 0.000 0.000 0.278 265 W C 1.130 177.628 176.519 -0.035 0.000 1.236 265 W CA 0.197 57.517 57.345 -0.041 0.000 1.306 265 W CB 0.317 29.704 29.460 -0.122 0.000 1.101 265 W HN 0.497 nan 8.180 nan 0.000 0.577 266 S N -0.312 115.493 115.700 0.174 0.000 2.533 266 S HA 0.538 5.008 4.470 0.000 0.000 0.271 266 S C -1.077 173.544 174.600 0.036 0.000 1.143 266 S CA -0.847 57.400 58.200 0.079 0.000 0.891 266 S CB 0.705 63.957 63.200 0.086 0.000 1.105 266 S HN 0.002 nan 8.310 nan 0.000 0.468 267 V N 1.040 120.960 119.914 0.010 0.000 2.962 267 V HA 0.944 5.064 4.120 0.000 0.000 0.313 267 V C -1.068 175.045 176.094 0.031 0.000 1.099 267 V CA -0.698 61.607 62.300 0.009 0.000 0.971 267 V CB 1.870 33.686 31.823 -0.011 0.000 1.028 267 V HN 0.841 nan 8.190 nan 0.000 0.430 268 D N 0.371 120.793 120.400 0.037 0.000 2.583 268 D HA 0.814 5.454 4.640 0.000 0.000 0.248 268 D C -0.689 175.648 176.300 0.061 0.000 1.209 268 D CA 0.075 54.113 54.000 0.064 0.000 0.848 268 D CB 2.335 43.182 40.800 0.079 0.000 1.431 268 D HN 1.220 nan 8.370 nan 0.000 0.436 272 N N 2.391 121.162 118.700 0.119 0.000 2.383 272 N HA 0.405 5.145 4.740 0.000 0.000 0.192 272 N C 1.434 177.023 175.510 0.131 0.000 1.141 272 N CA 1.111 54.227 53.050 0.109 0.000 0.851 272 N CB -0.023 38.525 38.487 0.101 0.000 0.976 272 N HN 1.268 nan 8.380 nan 0.000 0.465 273 G N -0.634 108.265 108.800 0.165 0.000 2.217 273 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 273 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 273 G C -0.562 174.542 174.900 0.340 0.000 0.990 273 G CA 0.104 45.341 45.100 0.230 0.000 0.627 273 G HN 0.461 nan 8.290 nan 0.000 0.522 274 D N 0.384 120.955 120.400 0.285 0.000 2.399 274 D HA 0.495 5.135 4.640 0.000 0.000 0.241 274 D C 0.850 177.294 176.300 0.240 0.000 1.133 274 D CA 0.317 54.518 54.000 0.336 0.000 0.890 274 D CB 0.799 41.749 40.800 0.251 0.000 1.201 274 D HN 0.358 nan 8.370 nan 0.000 0.432 275 I N 2.247 122.942 120.570 0.207 0.000 2.354 275 I HA 0.299 4.469 4.170 0.000 0.000 0.292 275 I C -0.057 176.111 176.117 0.084 0.000 0.989 275 I CA -0.667 60.668 61.300 0.058 0.000 1.188 275 I CB 1.098 39.001 38.000 -0.162 0.000 1.342 275 I HN 0.074 nan 8.210 nan 0.000 0.457 276 I N 6.691 127.278 120.570 0.029 0.000 2.392 276 I HA 0.463 4.633 4.170 0.000 0.000 0.295 276 I C -0.584 175.532 176.117 -0.000 0.000 0.985 276 I CA -0.806 60.481 61.300 -0.021 0.000 1.221 276 I CB 1.694 39.663 38.000 -0.053 0.000 1.366 276 I HN 0.166 nan 8.210 nan 0.000 0.467 277 V N 4.200 124.112 119.914 -0.004 0.000 2.577 277 V HA 0.657 4.777 4.120 0.000 0.000 0.303 277 V C 0.202 176.293 176.094 -0.005 0.000 1.042 277 V CA -0.571 61.739 62.300 0.017 0.000 0.872 277 V CB 1.767 33.639 31.823 0.080 0.000 0.998 277 V HN 0.911 nan 8.190 nan 0.000 0.423 278 G N 2.532 111.346 108.800 0.024 0.000 2.416 278 G HA2 0.733 4.693 3.960 0.000 0.000 0.324 278 G HA3 0.733 4.693 3.960 0.000 0.000 0.324 278 G C -0.374 174.584 174.900 0.097 0.000 1.194 278 G CA -0.196 44.934 45.100 0.050 0.000 0.922 278 G HN 0.925 nan 8.290 nan 0.000 0.467 279 S N -0.242 115.515 115.700 0.094 0.000 2.697 279 S HA 0.571 5.041 4.470 0.000 0.000 0.289 279 S C 1.128 175.818 174.600 0.149 0.000 1.149 279 S CA 0.076 58.316 58.200 0.068 0.000 0.850 279 S CB 1.528 64.721 63.200 -0.012 0.000 1.151 279 S HN 1.056 nan 8.310 nan 0.000 0.491 280 S N -0.265 115.485 115.700 0.082 0.000 2.555 280 S HA -0.072 4.398 4.470 0.000 0.000 0.230 280 S C 0.840 175.499 174.600 0.098 0.000 0.978 280 S CA 0.877 59.186 58.200 0.182 0.000 0.934 280 S CB -0.861 62.416 63.200 0.129 0.000 0.766 280 S HN 0.835 nan 8.310 nan 0.000 0.533 281 D N 1.218 121.650 120.400 0.053 0.000 2.336 281 D HA 0.035 4.675 4.640 0.000 0.000 0.229 281 D C 0.105 176.437 176.300 0.053 0.000 1.061 281 D CA -0.008 54.016 54.000 0.040 0.000 0.875 281 D CB -0.825 39.986 40.800 0.018 0.000 0.904 281 D HN 0.299 nan 8.370 nan 0.000 0.525 282 N N -0.924 117.820 118.700 0.072 0.000 2.925 282 N HA -0.157 4.583 4.740 0.000 0.000 0.244 282 N C -0.678 174.901 175.510 0.114 0.000 1.000 282 N CA 0.401 53.508 53.050 0.094 0.000 0.895 282 N CB -1.750 36.798 38.487 0.101 0.000 1.119 282 N HN 0.382 nan 8.380 nan 0.000 0.569 283 L N 0.510 121.768 121.223 0.058 0.000 2.334 283 L HA 0.609 4.949 4.340 0.000 0.000 0.275 283 L C 0.567 177.413 176.870 -0.040 0.000 1.036 283 L CA -1.005 53.837 54.840 0.002 0.000 0.807 283 L CB 1.698 43.735 42.059 -0.037 0.000 1.231 283 L HN -0.225 nan 8.230 nan 0.000 0.438 284 V N 2.626 122.437 119.914 -0.171 0.000 2.472 284 V HA 0.502 4.622 4.120 0.000 0.000 0.290 284 V C -0.028 175.858 176.094 -0.347 0.000 1.037 284 V CA -0.593 61.536 62.300 -0.285 0.000 0.908 284 V CB 1.630 33.134 31.823 -0.531 0.000 0.985 284 V HN 0.712 nan 8.190 nan 0.000 0.454 285 R N 3.829 124.176 120.500 -0.254 0.000 2.807 285 R HA 0.732 5.072 4.340 0.000 0.000 0.276 285 R C -1.385 174.742 176.300 -0.289 0.000 0.979 285 R CA -0.779 55.144 56.100 -0.294 0.000 0.928 285 R CB 2.539 32.744 30.300 -0.159 0.000 1.191 285 R HN 0.568 nan 8.270 nan 0.000 0.471 286 I N 2.327 122.646 120.570 -0.418 0.000 2.436 286 I HA 0.387 4.557 4.170 0.000 0.000 0.289 286 I C -0.957 174.972 176.117 -0.314 0.000 1.010 286 I CA -0.573 60.562 61.300 -0.274 0.000 1.098 286 I CB 1.270 39.056 38.000 -0.356 0.000 1.266 286 I HN 0.326 nan 8.210 nan 0.000 0.434 287 F N 3.458 123.414 119.950 0.011 0.000 2.492 287 F HA 0.610 5.137 4.527 0.000 0.000 0.327 287 F C 0.427 176.429 175.800 0.337 0.000 1.079 287 F CA -0.487 57.591 58.000 0.130 0.000 0.967 287 F CB 2.106 41.154 39.000 0.080 0.000 1.169 287 F HN 0.291 nan 8.300 nan 0.000 0.472 288 S N 0.625 116.655 115.700 0.549 0.000 2.546 288 S HA 0.291 4.761 4.470 0.000 0.000 0.274 288 S C -0.041 174.726 174.600 0.277 0.000 1.121 288 S CA -0.553 57.902 58.200 0.426 0.000 0.887 288 S CB 1.790 65.188 63.200 0.329 0.000 1.094 288 S HN 0.752 nan 8.310 nan 0.000 0.474 289 Q N 0.802 120.493 119.800 -0.181 0.000 2.432 289 Q HA 0.142 4.482 4.340 0.000 0.000 0.205 289 Q C -0.360 175.620 176.000 -0.035 0.000 0.945 289 Q CA 0.549 56.213 55.803 -0.230 0.000 0.924 289 Q CB 0.246 28.644 28.738 -0.567 0.000 1.016 289 Q HN 0.509 nan 8.270 nan 0.000 0.503 290 E N 1.102 121.270 120.200 -0.054 0.000 2.130 290 E HA 0.033 4.383 4.350 0.000 0.000 0.284 290 E C 0.042 176.256 176.600 -0.645 0.000 1.018 290 E CA -0.037 56.210 56.400 -0.255 0.000 0.817 290 E CB 1.413 31.031 29.700 -0.136 0.000 1.078 290 E HN 0.093 nan 8.360 nan 0.000 0.396 291 K N 2.109 121.874 120.400 -1.058 0.000 2.147 291 K HA -0.156 4.164 4.320 0.000 0.000 0.205 291 K C 1.627 177.763 176.600 -0.773 0.000 1.049 291 K CA 1.483 56.747 56.287 -1.704 0.000 0.936 291 K CB 0.147 31.839 32.500 -1.347 0.000 0.722 291 K HN 0.382 nan 8.250 nan 0.000 0.446 292 S N 0.275 115.717 115.700 -0.430 0.000 2.440 292 S HA -0.115 4.355 4.470 0.000 0.000 0.238 292 S C 1.554 176.087 174.600 -0.112 0.000 1.010 292 S CA 0.727 58.801 58.200 -0.211 0.000 0.972 292 S CB -0.191 62.921 63.200 -0.147 0.000 0.774 292 S HN 0.344 nan 8.310 nan 0.000 0.501 293 R N -0.758 119.683 120.500 -0.098 0.000 2.432 293 R HA 0.188 4.528 4.340 0.000 0.000 0.260 293 R C -0.739 175.701 176.300 0.233 0.000 0.935 293 R CA -0.414 55.728 56.100 0.071 0.000 1.080 293 R CB 0.181 30.547 30.300 0.110 0.000 1.155 293 R HN 0.385 nan 8.270 nan 0.000 0.531 294 W N 0.927 122.227 121.300 0.001 0.000 2.253 294 W HA 0.184 4.844 4.660 -0.000 0.000 0.322 294 W C 1.379 177.890 176.519 -0.013 0.000 1.342 294 W CA -1.179 56.160 57.345 -0.010 0.000 1.218 294 W CB 0.136 29.589 29.460 -0.012 0.000 1.205 294 W HN 0.091 nan 8.180 nan 0.000 0.551 295 A N 2.900 125.821 122.820 0.169 0.000 1.978 295 A HA -0.150 4.170 4.320 0.000 0.000 0.220 295 A C 1.590 179.226 177.584 0.086 0.000 1.170 295 A CA 1.714 53.798 52.037 0.080 0.000 0.636 295 A CB -0.993 18.004 19.000 -0.005 0.000 0.810 295 A HN 0.581 nan 8.150 nan 0.000 0.448 296 S N 0.000 115.766 115.700 0.110 0.000 2.498 296 S HA 0.000 4.470 4.470 0.000 0.000 0.327 296 S CA 0.000 58.259 58.200 0.099 0.000 1.107 296 S CB 0.000 63.257 63.200 0.094 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517