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 1z8h_1_C DATA FIRST_RESID 6 DATA SEQUENCE KTQIRICFVG DSFVNGTGDP ECLGWTGRVC VNANKKGYDV TYYNLGIRRD DATA SEQUENCE TSSDIAKRWL QEVSLRLHKE YNSLVVFSFG LNDTTLENGK PRVSIAETIK DATA SEQUENCE NTREILTQAK KLYPVLXISP APYIEQQDPG RRRRTIDLSQ QLALVCQDLD DATA SEQUENCE VPYLDVFPLL EKPSVWLHEA KANDGVHPQA GGYTEFARIV ENWDAWLNWF 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.601 176.600 0.001 0.000 0.988 6 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 6 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 7 T N 3.613 118.148 114.554 -0.033 0.000 2.761 7 T HA 0.272 4.622 4.350 0.000 0.000 0.287 7 T C -0.060 174.759 174.700 0.197 0.000 0.931 7 T CA -0.002 62.124 62.100 0.044 0.000 1.164 7 T CB 0.365 69.217 68.868 -0.026 0.000 0.876 7 T HN 0.418 nan 8.240 nan 0.000 0.534 8 Q N 3.110 122.994 119.800 0.141 0.000 2.314 8 Q HA 0.564 4.904 4.340 0.000 0.000 0.258 8 Q C 0.198 176.296 176.000 0.163 0.000 0.954 8 Q CA -0.232 55.660 55.803 0.149 0.000 0.890 8 Q CB 1.002 29.797 28.738 0.095 0.000 1.210 8 Q HN 0.731 nan 8.270 nan 0.000 0.410 9 I N -1.446 119.234 120.570 0.183 0.000 2.894 9 I HA 0.595 4.765 4.170 0.000 0.000 0.302 9 I C -1.161 175.053 176.117 0.162 0.000 1.188 9 I CA -1.335 60.083 61.300 0.196 0.000 1.014 9 I CB 2.309 40.449 38.000 0.233 0.000 1.242 9 I HN 0.419 nan 8.210 nan 0.000 0.430 10 R N 4.953 125.542 120.500 0.149 0.000 2.480 10 R HA 0.764 5.104 4.340 0.000 0.000 0.306 10 R C -1.329 174.980 176.300 0.014 0.000 0.958 10 R CA -0.753 55.395 56.100 0.079 0.000 0.861 10 R CB 2.517 32.887 30.300 0.117 0.000 1.171 10 R HN 0.626 nan 8.270 nan 0.000 0.445 11 I N 2.504 123.071 120.570 -0.004 0.000 2.478 11 I HA 0.318 4.487 4.170 0.000 0.000 0.287 11 I C -0.493 175.533 176.117 -0.153 0.000 1.042 11 I CA -0.859 60.325 61.300 -0.194 0.000 1.067 11 I CB 2.066 39.947 38.000 -0.200 0.000 1.233 11 I HN 0.543 nan 8.210 nan 0.000 0.431 12 C N 5.807 124.947 119.300 -0.267 0.000 2.330 12 C HA 0.554 5.014 4.460 0.000 0.000 0.344 12 C C -0.188 174.540 174.990 -0.435 0.000 1.273 12 C CA -0.474 58.432 59.018 -0.186 0.000 1.879 12 C CB -0.151 27.485 27.740 -0.173 0.000 2.376 12 C HN 0.454 nan 8.230 nan 0.000 0.534 13 F N 2.216 122.142 119.950 -0.038 0.000 2.426 13 F HA 0.564 5.091 4.527 0.000 0.000 0.348 13 F C 0.122 175.882 175.800 -0.067 0.000 1.124 13 F CA -0.572 57.394 58.000 -0.058 0.000 1.008 13 F CB 1.164 40.114 39.000 -0.084 0.000 1.139 13 F HN 0.211 nan 8.300 nan 0.000 0.452 14 V N 2.917 122.878 119.914 0.078 0.000 2.487 14 V HA 0.954 5.074 4.120 0.000 0.000 0.298 14 V C 0.118 176.398 176.094 0.310 0.000 1.028 14 V CA -0.300 62.066 62.300 0.110 0.000 0.860 14 V CB 0.991 32.787 31.823 -0.046 0.000 0.991 14 V HN 1.024 nan 8.190 nan 0.000 0.427 15 G N 4.316 113.289 108.800 0.288 0.000 2.441 15 G HA2 0.382 4.342 3.960 0.000 0.000 0.225 15 G HA3 0.382 4.342 3.960 0.000 0.000 0.225 15 G C -1.411 173.634 174.900 0.243 0.000 1.200 15 G CA 0.195 45.517 45.100 0.369 0.000 0.947 15 G HN 0.694 nan 8.290 nan 0.000 0.484 16 D N -0.656 119.896 120.400 0.253 0.000 2.509 16 D HA 0.504 5.144 4.640 0.000 0.000 0.275 16 D C 1.785 178.133 176.300 0.079 0.000 1.189 16 D CA 0.611 54.694 54.000 0.138 0.000 1.098 16 D CB -0.138 40.737 40.800 0.125 0.000 1.177 16 D HN 0.266 nan 8.370 nan 0.000 0.599 17 S N -1.107 114.574 115.700 -0.032 0.000 2.383 17 S HA -0.105 4.365 4.470 0.000 0.000 0.229 17 S C 1.655 176.325 174.600 0.117 0.000 1.030 17 S CA 0.936 59.095 58.200 -0.068 0.000 1.002 17 S CB -0.585 62.525 63.200 -0.151 0.000 0.829 17 S HN 0.371 nan 8.310 nan 0.000 0.467 18 F N 1.153 121.291 119.950 0.313 0.000 2.325 18 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 18 F C 2.271 178.239 175.800 0.279 0.000 1.090 18 F CA -0.437 57.836 58.000 0.456 0.000 1.392 18 F CB -1.140 38.202 39.000 0.570 0.000 1.053 18 F HN 0.027 nan 8.300 nan 0.000 0.521 19 V N 0.114 120.219 119.914 0.318 0.000 2.379 19 V HA -0.258 3.862 4.120 0.000 0.000 0.245 19 V C 2.210 178.199 176.094 -0.174 0.000 1.044 19 V CA 1.885 64.183 62.300 -0.003 0.000 1.036 19 V CB -0.808 31.094 31.823 0.131 0.000 0.664 19 V HN 0.336 nan 8.190 nan 0.000 0.453 20 N N 0.680 119.338 118.700 -0.070 0.000 2.289 20 N HA -0.056 4.684 4.740 0.000 0.000 0.184 20 N C 1.270 176.644 175.510 -0.227 0.000 1.016 20 N CA 1.475 54.446 53.050 -0.133 0.000 0.872 20 N CB -0.046 38.384 38.487 -0.095 0.000 0.973 20 N HN 0.522 nan 8.380 nan 0.000 0.433 21 G N -1.281 107.363 108.800 -0.260 0.000 2.132 21 G HA2 -0.246 3.714 3.960 0.000 0.000 0.228 21 G HA3 -0.246 3.714 3.960 0.000 0.000 0.228 21 G C -0.042 174.633 174.900 -0.375 0.000 1.000 21 G CA 0.328 45.069 45.100 -0.598 0.000 0.693 21 G HN 0.403 nan 8.290 nan 0.000 0.515 22 T N 0.268 114.743 114.554 -0.132 0.000 2.866 22 T HA 0.425 4.775 4.350 0.000 0.000 0.293 22 T C 1.767 176.457 174.700 -0.017 0.000 1.005 22 T CA 1.896 63.884 62.100 -0.187 0.000 1.162 22 T CB 0.909 69.492 68.868 -0.475 0.000 0.968 22 T HN 1.984 nan 8.240 nan 0.000 0.530 23 G N 3.236 112.012 108.800 -0.041 0.000 2.254 23 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 23 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 23 G C -0.004 174.945 174.900 0.082 0.000 1.003 23 G CA -0.055 45.086 45.100 0.069 0.000 0.622 23 G HN 0.791 nan 8.290 nan 0.000 0.507 24 D N 2.001 122.421 120.400 0.033 0.000 2.338 24 D HA 0.452 5.092 4.640 0.000 0.000 0.255 24 D C -0.084 176.192 176.300 -0.040 0.000 1.237 24 D CA -1.680 52.316 54.000 -0.007 0.000 0.883 24 D CB 1.355 42.028 40.800 -0.212 0.000 1.087 24 D HN 0.186 nan 8.370 nan 0.000 0.485 25 P HA -0.080 nan 4.420 nan 0.000 0.226 25 P C 0.504 177.786 177.300 -0.030 0.000 1.153 25 P CA 0.669 63.756 63.100 -0.022 0.000 0.777 25 P CB 0.478 32.172 31.700 -0.009 0.000 0.794 26 E N -1.169 119.012 120.200 -0.033 0.000 2.478 26 E HA 0.038 4.388 4.350 0.000 0.000 0.194 26 E C 0.626 177.192 176.600 -0.056 0.000 1.045 26 E CA 0.096 56.474 56.400 -0.036 0.000 0.868 26 E CB -0.755 28.929 29.700 -0.026 0.000 0.885 26 E HN 0.187 nan 8.360 nan 0.000 0.505 27 C N 0.116 119.365 119.300 -0.084 0.000 4.397 27 C HA -0.171 4.289 4.460 0.000 0.000 0.291 27 C C 1.549 176.475 174.990 -0.107 0.000 1.408 27 C CA 0.282 59.241 59.018 -0.099 0.000 1.971 27 C CB -2.754 24.950 27.740 -0.061 0.000 1.258 27 C HN 0.434 nan 8.230 nan 0.000 0.795 28 L N -0.401 120.729 121.223 -0.155 0.000 2.467 28 L HA 0.419 4.759 4.340 0.000 0.000 0.213 28 L C 1.805 178.475 176.870 -0.332 0.000 1.053 28 L CA 1.106 55.835 54.840 -0.185 0.000 0.847 28 L CB -0.444 41.517 42.059 -0.163 0.000 1.075 28 L HN 0.761 nan 8.230 nan 0.000 0.479 29 G N 0.630 109.137 108.800 -0.487 0.000 2.641 29 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 29 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 29 G C 0.320 175.003 174.900 -0.362 0.000 1.315 29 G CA 0.301 44.893 45.100 -0.847 0.000 0.907 29 G HN 0.481 nan 8.290 nan 0.000 0.572 30 W N -0.437 120.726 121.300 -0.228 0.000 2.576 30 W HA 0.020 4.680 4.660 -0.000 0.000 0.270 30 W C 2.118 178.443 176.519 -0.324 0.000 1.255 30 W CA 2.431 59.685 57.345 -0.151 0.000 1.314 30 W CB -1.559 27.784 29.460 -0.195 0.000 1.101 30 W HN 0.929 nan 8.180 nan 0.000 0.595 31 T N -0.574 113.283 114.554 -1.161 0.000 2.737 31 T HA -0.027 4.323 4.350 0.000 0.000 0.265 31 T C 2.211 176.282 174.700 -1.049 0.000 1.038 31 T CA 1.819 62.993 62.100 -1.543 0.000 1.144 31 T CB -1.226 66.471 68.868 -1.952 0.000 0.866 31 T HN 0.152 nan 8.240 nan 0.000 0.434 32 G N 1.195 109.472 108.800 -0.871 0.000 2.408 32 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 32 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 32 G C 1.892 176.509 174.900 -0.472 0.000 1.150 32 G CA 0.250 44.782 45.100 -0.947 0.000 0.776 32 G HN 0.493 nan 8.290 nan 0.000 0.542 33 R N 0.026 120.359 120.500 -0.278 0.000 2.073 33 R HA -0.073 4.267 4.340 0.000 0.000 0.234 33 R C 2.843 179.112 176.300 -0.051 0.000 1.134 33 R CA 1.635 57.672 56.100 -0.105 0.000 0.952 33 R CB -0.634 29.663 30.300 -0.005 0.000 0.850 33 R HN 0.443 nan 8.270 nan 0.000 0.433 34 V N -1.757 118.128 119.914 -0.048 0.000 2.626 34 V HA -0.200 3.920 4.120 0.000 0.000 0.252 34 V C 2.135 178.353 176.094 0.207 0.000 1.067 34 V CA 1.404 63.741 62.300 0.062 0.000 1.081 34 V CB -0.809 30.952 31.823 -0.104 0.000 0.686 34 V HN 0.300 nan 8.190 nan 0.000 0.468 35 C N -0.012 119.325 119.300 0.062 0.000 2.446 35 C HA -0.019 4.441 4.460 0.000 0.000 0.277 35 C C 2.850 177.873 174.990 0.055 0.000 1.275 35 C CA 1.028 60.111 59.018 0.108 0.000 1.727 35 C CB -0.886 26.784 27.740 -0.117 0.000 2.010 35 C HN 0.500 nan 8.230 nan 0.000 0.486 36 V N 2.037 121.931 119.914 -0.034 0.000 2.282 36 V HA -0.288 3.832 4.120 0.000 0.000 0.249 36 V C 2.481 178.603 176.094 0.047 0.000 1.057 36 V CA 2.407 64.707 62.300 -0.001 0.000 1.032 36 V CB -0.898 30.907 31.823 -0.031 0.000 0.645 36 V HN 0.648 nan 8.190 nan 0.000 0.447 37 N N 0.373 119.110 118.700 0.062 0.000 2.061 37 N HA -0.237 4.503 4.740 0.000 0.000 0.193 37 N C 1.885 177.449 175.510 0.090 0.000 1.030 37 N CA 1.901 54.999 53.050 0.081 0.000 0.856 37 N CB -0.078 38.470 38.487 0.103 0.000 1.023 37 N HN 0.472 nan 8.380 nan 0.000 0.424 38 A N 1.297 124.178 122.820 0.102 0.000 1.908 38 A HA -0.160 4.160 4.320 0.000 0.000 0.218 38 A C 2.035 179.757 177.584 0.229 0.000 1.181 38 A CA 1.397 53.470 52.037 0.061 0.000 0.627 38 A CB -0.615 18.365 19.000 -0.034 0.000 0.818 38 A HN 0.406 nan 8.150 nan 0.000 0.445 39 N N 0.083 118.889 118.700 0.176 0.000 2.149 39 N HA -0.134 4.606 4.740 0.000 0.000 0.188 39 N C 1.536 177.104 175.510 0.097 0.000 1.019 39 N CA 1.521 54.663 53.050 0.152 0.000 0.857 39 N CB -0.336 38.213 38.487 0.103 0.000 0.997 39 N HN 0.582 nan 8.380 nan 0.000 0.426 40 K N 0.762 121.207 120.400 0.076 0.000 2.283 40 K HA -0.013 4.307 4.320 0.000 0.000 0.202 40 K C 1.270 177.889 176.600 0.032 0.000 1.048 40 K CA 0.819 57.133 56.287 0.045 0.000 0.948 40 K CB 0.061 32.585 32.500 0.040 0.000 0.742 40 K HN 0.186 nan 8.250 nan 0.000 0.458 41 K N -0.318 120.113 120.400 0.052 0.000 2.505 41 K HA 0.044 4.364 4.320 0.000 0.000 0.192 41 K C 0.665 177.199 176.600 -0.110 0.000 1.025 41 K CA 0.459 56.750 56.287 0.007 0.000 1.086 41 K CB 0.599 33.141 32.500 0.069 0.000 0.840 41 K HN 0.317 nan 8.250 nan 0.000 0.514 42 G N 0.457 109.206 108.800 -0.085 0.000 2.144 42 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 42 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 42 G C -0.323 174.421 174.900 -0.259 0.000 0.988 42 G CA -0.409 44.592 45.100 -0.166 0.000 0.659 42 G HN 0.193 nan 8.290 nan 0.000 0.522 43 Y N 0.322 120.648 120.300 0.043 0.000 2.334 43 Y HA 0.580 5.130 4.550 -0.000 0.000 0.325 43 Y C 0.525 176.467 175.900 0.071 0.000 1.308 43 Y CA -0.341 57.806 58.100 0.079 0.000 1.389 43 Y CB 0.981 39.533 38.460 0.153 0.000 1.328 43 Y HN 0.081 nan 8.280 nan 0.000 0.532 44 D N 0.655 121.218 120.400 0.272 0.000 2.440 44 D HA 0.324 4.964 4.640 0.000 0.000 0.252 44 D C -1.658 174.753 176.300 0.186 0.000 1.180 44 D CA -0.273 53.831 54.000 0.173 0.000 0.894 44 D CB 0.738 41.603 40.800 0.109 0.000 1.111 44 D HN 0.209 nan 8.370 nan 0.000 0.544 45 V N 3.387 123.410 119.914 0.182 0.000 2.432 45 V HA 0.345 4.465 4.120 0.000 0.000 0.275 45 V C 0.693 176.846 176.094 0.098 0.000 1.043 45 V CA -0.424 61.982 62.300 0.177 0.000 0.925 45 V CB 1.532 33.489 31.823 0.223 0.000 0.985 45 V HN 0.538 nan 8.190 nan 0.000 0.466 46 T N 5.779 120.351 114.554 0.029 0.000 2.739 46 T HA 0.215 4.565 4.350 0.000 0.000 0.298 46 T C -0.521 174.070 174.700 -0.181 0.000 0.929 46 T CA 0.081 62.089 62.100 -0.153 0.000 1.014 46 T CB -0.290 68.413 68.868 -0.276 0.000 0.914 46 T HN 0.514 nan 8.240 nan 0.000 0.509 47 Y N 4.871 125.022 120.300 -0.248 0.000 2.477 47 Y HA 0.403 4.953 4.550 -0.000 0.000 0.349 47 Y C -1.506 174.320 175.900 -0.125 0.000 0.977 47 Y CA -2.144 55.916 58.100 -0.066 0.000 1.214 47 Y CB 0.008 38.476 38.460 0.013 0.000 1.124 47 Y HN 0.504 nan 8.280 nan 0.000 0.521 48 Y N 5.377 125.681 120.300 0.008 0.000 2.478 48 Y HA 0.261 4.811 4.550 -0.000 0.000 0.329 48 Y C 0.259 176.062 175.900 -0.162 0.000 0.967 48 Y CA -1.151 56.847 58.100 -0.169 0.000 1.255 48 Y CB 0.621 39.027 38.460 -0.090 0.000 1.103 48 Y HN 0.575 nan 8.280 nan 0.000 0.497 49 N N 4.400 122.936 118.700 -0.275 0.000 2.422 49 N HA 0.245 4.985 4.740 0.000 0.000 0.264 49 N C -0.516 174.957 175.510 -0.062 0.000 1.063 49 N CA 0.036 52.991 53.050 -0.158 0.000 0.959 49 N CB 0.805 39.072 38.487 -0.367 0.000 1.087 49 N HN 0.765 nan 8.380 nan 0.000 0.483 50 L N 2.586 123.816 121.223 0.012 0.000 3.218 50 L HA 0.358 4.698 4.340 0.000 0.000 0.279 50 L C 1.166 178.058 176.870 0.036 0.000 1.287 50 L CA -0.625 54.219 54.840 0.006 0.000 1.024 50 L CB 0.689 42.752 42.059 0.006 0.000 1.409 50 L HN 0.450 nan 8.230 nan 0.000 0.580 51 G N 1.079 109.891 108.800 0.020 0.000 2.442 51 G HA2 0.549 4.509 3.960 0.000 0.000 0.249 51 G HA3 0.549 4.509 3.960 0.000 0.000 0.249 51 G C -0.425 174.481 174.900 0.011 0.000 1.263 51 G CA -0.055 45.067 45.100 0.036 0.000 0.846 51 G HN 0.159 nan 8.290 nan 0.000 0.555 52 I N 1.501 122.089 120.570 0.030 0.000 2.533 52 I HA 0.305 4.475 4.170 0.000 0.000 0.290 52 I C 0.321 176.438 176.117 -0.000 0.000 1.056 52 I CA -0.938 60.365 61.300 0.004 0.000 1.057 52 I CB 2.386 40.392 38.000 0.011 0.000 1.240 52 I HN 0.423 nan 8.210 nan 0.000 0.423 53 R N 5.013 125.495 120.500 -0.029 0.000 2.585 53 R HA 0.175 4.515 4.340 0.000 0.000 0.275 53 R C 0.375 176.668 176.300 -0.012 0.000 1.018 53 R CA 0.179 56.255 56.100 -0.039 0.000 1.072 53 R CB 0.189 30.449 30.300 -0.067 0.000 0.953 53 R HN 0.623 nan 8.270 nan 0.000 0.419 54 R N -0.303 120.193 120.500 -0.006 0.000 3.840 54 R HA -0.179 4.161 4.340 0.000 0.000 0.464 54 R C -0.711 175.607 176.300 0.030 0.000 0.986 54 R CA 1.073 57.181 56.100 0.012 0.000 1.305 54 R CB -1.289 29.019 30.300 0.013 0.000 1.950 54 R HN 0.683 nan 8.270 nan 0.000 0.526 55 D N 1.598 122.020 120.400 0.037 0.000 2.458 55 D HA 0.090 4.730 4.640 0.000 0.000 0.243 55 D C 0.809 177.151 176.300 0.070 0.000 1.146 55 D CA 0.897 54.925 54.000 0.047 0.000 0.877 55 D CB 0.855 41.689 40.800 0.056 0.000 1.176 55 D HN 0.213 nan 8.370 nan 0.000 0.461 56 T N -1.520 113.062 114.554 0.046 0.000 2.897 56 T HA 0.298 4.648 4.350 0.000 0.000 0.278 56 T C 1.517 176.189 174.700 -0.046 0.000 0.981 56 T CA -0.190 61.943 62.100 0.055 0.000 0.973 56 T CB 1.239 70.136 68.868 0.049 0.000 1.092 56 T HN 0.222 nan 8.240 nan 0.000 0.543 57 S N 0.262 115.929 115.700 -0.056 0.000 2.402 57 S HA -0.172 4.298 4.470 0.000 0.000 0.233 57 S C 2.208 176.697 174.600 -0.185 0.000 1.030 57 S CA 1.602 59.626 58.200 -0.292 0.000 1.003 57 S CB -1.151 62.031 63.200 -0.030 0.000 0.813 57 S HN 0.736 nan 8.310 nan 0.000 0.477 58 S N 1.547 117.209 115.700 -0.063 0.000 2.371 58 S HA -0.119 4.351 4.470 0.000 0.000 0.224 58 S C 1.595 176.181 174.600 -0.024 0.000 1.029 58 S CA 1.259 59.442 58.200 -0.028 0.000 0.978 58 S CB -0.775 62.425 63.200 -0.000 0.000 0.833 58 S HN 0.597 nan 8.310 nan 0.000 0.466 59 D N 1.323 121.708 120.400 -0.024 0.000 2.104 59 D HA -0.087 4.553 4.640 0.000 0.000 0.194 59 D C 1.915 178.216 176.300 0.002 0.000 0.994 59 D CA 1.260 55.257 54.000 -0.006 0.000 0.830 59 D CB -0.377 40.424 40.800 0.002 0.000 0.959 59 D HN 0.452 nan 8.370 nan 0.000 0.452 60 I N 1.359 121.897 120.570 -0.053 0.000 2.252 60 I HA -0.226 3.944 4.170 0.000 0.000 0.245 60 I C 2.582 178.774 176.117 0.125 0.000 1.102 60 I CA 0.836 62.129 61.300 -0.013 0.000 1.385 60 I CB -0.244 37.597 38.000 -0.265 0.000 1.064 60 I HN -0.093 nan 8.210 nan 0.000 0.414 61 A N 0.948 123.792 122.820 0.040 0.000 1.948 61 A HA -0.252 4.068 4.320 0.000 0.000 0.220 61 A C 2.282 179.972 177.584 0.177 0.000 1.177 61 A CA 1.820 53.956 52.037 0.164 0.000 0.636 61 A CB -0.447 18.584 19.000 0.052 0.000 0.815 61 A HN 0.384 nan 8.150 nan 0.000 0.449 62 K N -0.978 119.474 120.400 0.086 0.000 2.167 62 K HA -0.079 4.241 4.320 0.000 0.000 0.203 62 K C 2.179 178.783 176.600 0.008 0.000 1.052 62 K CA 1.366 57.673 56.287 0.034 0.000 0.956 62 K CB -0.047 32.462 32.500 0.015 0.000 0.735 62 K HN 0.721 nan 8.250 nan 0.000 0.451 63 R N 0.353 120.881 120.500 0.046 0.000 2.279 63 R HA 0.023 4.363 4.340 0.000 0.000 0.195 63 R C 2.048 178.347 176.300 -0.001 0.000 0.905 63 R CA -0.001 56.104 56.100 0.010 0.000 1.044 63 R CB -0.479 29.842 30.300 0.034 0.000 1.056 63 R HN 0.317 nan 8.270 nan 0.000 0.535 64 W N 1.655 122.984 121.300 0.048 0.000 2.381 64 W HA -0.119 4.541 4.660 -0.000 0.000 0.301 64 W C 1.186 177.759 176.519 0.091 0.000 1.205 64 W CA 0.245 57.652 57.345 0.103 0.000 1.285 64 W CB -0.707 28.909 29.460 0.259 0.000 1.133 64 W HN 0.129 nan 8.180 nan 0.000 0.521 65 L N 2.003 122.314 121.223 -1.521 0.000 1.994 65 L HA -0.225 4.115 4.340 0.000 0.000 0.208 65 L C 2.942 179.434 176.870 -0.631 0.000 1.071 65 L CA 2.948 56.857 54.840 -1.551 0.000 0.745 65 L CB -1.449 39.903 42.059 -1.178 0.000 0.892 65 L HN 0.099 nan 8.230 nan 0.000 0.431 66 Q N -0.197 119.354 119.800 -0.416 0.000 2.119 66 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 66 Q C 2.074 177.955 176.000 -0.197 0.000 0.972 66 Q CA 1.948 57.598 55.803 -0.256 0.000 0.847 66 Q CB -0.186 28.438 28.738 -0.189 0.000 0.903 66 Q HN 0.663 nan 8.270 nan 0.000 0.433 67 E N -0.948 119.153 120.200 -0.165 0.000 2.051 67 E HA -0.137 4.213 4.350 0.000 0.000 0.192 67 E C 1.961 178.472 176.600 -0.147 0.000 0.991 67 E CA 1.479 57.804 56.400 -0.125 0.000 0.799 67 E CB 0.024 29.685 29.700 -0.065 0.000 0.748 67 E HN 0.210 nan 8.360 nan 0.000 0.449 68 V N 0.841 120.692 119.914 -0.104 0.000 2.358 68 V HA -0.232 3.888 4.120 0.000 0.000 0.246 68 V C 2.425 178.415 176.094 -0.172 0.000 1.047 68 V CA 1.813 64.041 62.300 -0.121 0.000 1.035 68 V CB -0.374 31.487 31.823 0.065 0.000 0.658 68 V HN 0.251 nan 8.190 nan 0.000 0.452 69 S N -0.306 115.328 115.700 -0.110 0.000 2.382 69 S HA -0.137 4.333 4.470 0.000 0.000 0.228 69 S C 1.925 176.487 174.600 -0.064 0.000 1.027 69 S CA 1.455 59.639 58.200 -0.026 0.000 0.991 69 S CB -0.349 62.761 63.200 -0.150 0.000 0.823 69 S HN 0.538 nan 8.310 nan 0.000 0.469 70 L N 0.122 121.265 121.223 -0.133 0.000 2.191 70 L HA -0.052 4.288 4.340 0.000 0.000 0.212 70 L C 2.768 179.533 176.870 -0.175 0.000 1.103 70 L CA 1.186 55.946 54.840 -0.134 0.000 0.769 70 L CB -0.283 41.686 42.059 -0.149 0.000 0.908 70 L HN 0.220 nan 8.230 nan 0.000 0.438 71 R N -0.715 119.618 120.500 -0.278 0.000 2.112 71 R HA 0.111 4.451 4.340 0.000 0.000 0.216 71 R C 1.891 178.088 176.300 -0.171 0.000 1.080 71 R CA 0.839 56.688 56.100 -0.418 0.000 0.996 71 R CB 0.049 29.843 30.300 -0.844 0.000 0.902 71 R HN 0.227 nan 8.270 nan 0.000 0.449 72 L N -1.578 119.556 121.223 -0.148 0.000 2.642 72 L HA 0.251 4.591 4.340 0.000 0.000 0.233 72 L C 0.116 177.028 176.870 0.070 0.000 1.077 72 L CA -0.312 54.463 54.840 -0.108 0.000 0.879 72 L CB 0.031 41.834 42.059 -0.428 0.000 1.151 72 L HN 0.152 nan 8.230 nan 0.000 0.495 73 H N 2.030 121.135 119.070 0.058 0.000 2.964 73 H HA 0.030 4.586 4.556 0.000 0.000 0.328 73 H C 0.267 175.577 175.328 -0.030 0.000 1.030 73 H CA 0.494 56.628 56.048 0.144 0.000 1.445 73 H CB 0.381 30.212 29.762 0.116 0.000 1.449 73 H HN -0.026 nan 8.280 nan 0.000 0.581 74 K N 1.343 121.548 120.400 -0.325 0.000 3.274 74 K HA -0.180 4.140 4.320 0.000 0.000 0.300 74 K C -0.757 175.327 176.600 -0.861 0.000 1.230 74 K CA 0.966 56.907 56.287 -0.577 0.000 0.884 74 K CB -0.690 31.701 32.500 -0.181 0.000 1.242 74 K HN 0.605 nan 8.250 nan 0.000 0.467 75 E N 0.469 120.297 120.200 -0.621 0.000 2.102 75 E HA 0.139 4.489 4.350 0.000 0.000 0.263 75 E C -0.311 176.083 176.600 -0.343 0.000 0.894 75 E CA -0.393 55.757 56.400 -0.417 0.000 0.746 75 E CB 0.474 30.102 29.700 -0.119 0.000 1.129 75 E HN 0.153 nan 8.360 nan 0.000 0.416 76 Y N 1.236 121.585 120.300 0.081 0.000 2.495 76 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 76 Y C 0.957 176.922 175.900 0.108 0.000 1.186 76 Y CA -0.392 57.760 58.100 0.088 0.000 1.266 76 Y CB -0.123 38.366 38.460 0.048 0.000 1.101 76 Y HN 0.287 nan 8.280 nan 0.000 0.517 77 N N -1.074 117.747 118.700 0.203 0.000 2.598 77 N HA 0.178 4.918 4.740 0.000 0.000 0.309 77 N C -0.734 174.969 175.510 0.321 0.000 1.645 77 N CA -0.122 53.051 53.050 0.206 0.000 0.936 77 N CB 0.318 38.879 38.487 0.124 0.000 1.323 77 N HN -0.146 nan 8.380 nan 0.000 0.497 78 S N 0.316 116.218 115.700 0.336 0.000 2.568 78 S HA 0.711 5.181 4.470 0.000 0.000 0.302 78 S C -1.109 173.466 174.600 -0.042 0.000 1.082 78 S CA -0.685 57.604 58.200 0.149 0.000 1.009 78 S CB 1.772 65.008 63.200 0.059 0.000 1.069 78 S HN 0.398 nan 8.310 nan 0.000 0.500 79 L N 2.281 123.235 121.223 -0.448 0.000 2.455 79 L HA 0.789 5.129 4.340 0.000 0.000 0.264 79 L C -1.243 175.307 176.870 -0.534 0.000 0.968 79 L CA -0.589 53.783 54.840 -0.779 0.000 0.827 79 L CB 1.898 42.935 42.059 -1.702 0.000 1.317 79 L HN 0.474 nan 8.230 nan 0.000 0.407 80 V N 5.700 125.373 119.914 -0.400 0.000 2.459 80 V HA 0.763 4.883 4.120 0.000 0.000 0.295 80 V C -1.184 174.697 176.094 -0.355 0.000 1.029 80 V CA -0.337 61.714 62.300 -0.415 0.000 0.874 80 V CB 2.018 33.628 31.823 -0.355 0.000 0.985 80 V HN 0.594 nan 8.190 nan 0.000 0.438 81 V N 7.704 127.379 119.914 -0.398 0.000 2.444 81 V HA 0.542 4.662 4.120 0.000 0.000 0.294 81 V C -0.634 175.433 176.094 -0.047 0.000 1.022 81 V CA -0.484 61.779 62.300 -0.062 0.000 0.850 81 V CB 1.403 33.315 31.823 0.149 0.000 0.992 81 V HN 0.745 nan 8.190 nan 0.000 0.426 82 F N 2.312 122.407 119.950 0.243 0.000 2.450 82 F HA 0.719 5.246 4.527 -0.000 0.000 0.332 82 F C 0.576 176.554 175.800 0.298 0.000 1.093 82 F CA -0.327 57.852 58.000 0.298 0.000 1.003 82 F CB 2.124 41.287 39.000 0.272 0.000 1.151 82 F HN 0.429 nan 8.300 nan 0.000 0.474 83 S N 4.261 120.295 115.700 0.556 0.000 2.706 83 S HA 0.715 5.185 4.470 0.000 0.000 0.270 83 S C -1.324 173.537 174.600 0.435 0.000 1.163 83 S CA -0.480 57.941 58.200 0.369 0.000 1.042 83 S CB 0.042 63.542 63.200 0.501 0.000 1.079 83 S HN 0.555 nan 8.310 nan 0.000 0.474 84 F N 1.086 121.223 119.950 0.311 0.000 2.831 84 F HA 0.928 5.455 4.527 -0.000 0.000 0.318 84 F C 0.730 176.664 175.800 0.222 0.000 1.174 84 F CA -0.285 57.870 58.000 0.259 0.000 0.918 84 F CB 0.599 39.730 39.000 0.218 0.000 1.364 84 F HN 0.767 nan 8.300 nan 0.000 0.475 85 G N 0.090 109.179 108.800 0.481 0.000 2.705 85 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 85 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 85 G C 0.699 175.755 174.900 0.260 0.000 1.015 85 G CA 0.012 45.316 45.100 0.340 0.000 0.743 85 G HN 1.091 nan 8.290 nan 0.000 0.476 86 L N 1.223 122.616 121.223 0.283 0.000 2.013 86 L HA -0.072 4.268 4.340 0.000 0.000 0.212 86 L C 2.421 179.423 176.870 0.220 0.000 1.073 86 L CA 2.487 57.495 54.840 0.280 0.000 0.753 86 L CB -0.329 41.938 42.059 0.347 0.000 0.890 86 L HN 0.315 nan 8.230 nan 0.000 0.432 87 N N 0.096 118.907 118.700 0.184 0.000 2.331 87 N HA -0.168 4.572 4.740 0.000 0.000 0.180 87 N C 1.308 176.895 175.510 0.127 0.000 1.019 87 N CA 1.464 54.596 53.050 0.137 0.000 0.881 87 N CB -0.378 38.169 38.487 0.101 0.000 0.972 87 N HN 0.464 nan 8.380 nan 0.000 0.435 88 D N -0.335 120.151 120.400 0.143 0.000 2.123 88 D HA -0.103 4.537 4.640 0.000 0.000 0.196 88 D C 1.628 177.987 176.300 0.100 0.000 0.992 88 D CA 1.175 55.245 54.000 0.117 0.000 0.833 88 D CB -0.278 40.603 40.800 0.136 0.000 0.954 88 D HN 0.115 nan 8.370 nan 0.000 0.455 89 T N -0.455 114.168 114.554 0.114 0.000 3.100 89 T HA 0.025 4.375 4.350 0.000 0.000 0.253 89 T C 0.234 174.987 174.700 0.090 0.000 1.118 89 T CA 0.077 62.233 62.100 0.093 0.000 1.058 89 T CB -0.235 68.689 68.868 0.093 0.000 0.953 89 T HN 0.031 nan 8.240 nan 0.000 0.515 90 T N 3.299 117.917 114.554 0.108 0.000 2.905 90 T HA 0.157 4.507 4.350 0.000 0.000 0.299 90 T C 0.117 174.858 174.700 0.069 0.000 1.024 90 T CA 0.168 62.328 62.100 0.100 0.000 1.151 90 T CB 0.176 69.112 68.868 0.113 0.000 0.987 90 T HN 0.237 nan 8.240 nan 0.000 0.535 91 L N 3.512 124.769 121.223 0.056 0.000 2.331 91 L HA 0.454 4.794 4.340 0.000 0.000 0.278 91 L C 0.622 177.516 176.870 0.040 0.000 1.106 91 L CA -0.147 54.717 54.840 0.041 0.000 0.824 91 L CB 0.702 42.778 42.059 0.029 0.000 1.142 91 L HN 0.708 nan 8.230 nan 0.000 0.443 92 E N 4.225 124.446 120.200 0.034 0.000 2.294 92 E HA 0.164 4.514 4.350 0.000 0.000 0.272 92 E C -0.883 175.732 176.600 0.025 0.000 0.896 92 E CA -0.634 55.785 56.400 0.031 0.000 0.802 92 E CB 0.852 30.573 29.700 0.034 0.000 1.267 92 E HN 0.648 nan 8.360 nan 0.000 0.406 93 N N 3.343 122.056 118.700 0.021 0.000 2.725 93 N HA -0.245 4.495 4.740 0.000 0.000 0.251 93 N C 0.656 176.176 175.510 0.016 0.000 1.031 93 N CA 1.414 54.474 53.050 0.017 0.000 0.720 93 N CB -1.486 37.011 38.487 0.016 0.000 0.930 93 N HN 1.026 nan 8.380 nan 0.000 0.543 94 G N -2.069 106.741 108.800 0.017 0.000 2.184 94 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 94 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 94 G C -0.034 174.876 174.900 0.016 0.000 0.975 94 G CA 1.445 46.554 45.100 0.015 0.000 0.642 94 G HN 1.326 nan 8.290 nan 0.000 0.536 95 K N -1.487 118.925 120.400 0.019 0.000 2.512 95 K HA 0.801 5.121 4.320 0.000 0.000 0.263 95 K C -3.343 173.274 176.600 0.027 0.000 0.966 95 K CA -1.612 54.687 56.287 0.021 0.000 0.851 95 K CB 1.495 34.006 32.500 0.018 0.000 1.395 95 K HN 0.054 nan 8.250 nan 0.000 0.440 96 P HA 0.165 nan 4.420 nan 0.000 0.265 96 P C 0.294 177.618 177.300 0.040 0.000 1.187 96 P CA -0.021 63.103 63.100 0.039 0.000 0.766 96 P CB 0.337 32.061 31.700 0.039 0.000 0.820 97 R N 1.203 121.732 120.500 0.048 0.000 2.117 97 R HA -0.056 4.284 4.340 0.000 0.000 0.243 97 R C 0.135 176.460 176.300 0.042 0.000 1.143 97 R CA 1.103 57.229 56.100 0.045 0.000 0.968 97 R CB -0.256 30.076 30.300 0.052 0.000 0.863 97 R HN 0.329 nan 8.270 nan 0.000 0.444 98 V N 1.046 120.989 119.914 0.048 0.000 2.577 98 V HA 0.125 4.245 4.120 0.000 0.000 0.303 98 V C 0.012 176.132 176.094 0.043 0.000 1.042 98 V CA -0.976 61.351 62.300 0.044 0.000 0.872 98 V CB 1.812 33.666 31.823 0.052 0.000 0.998 98 V HN 0.285 nan 8.190 nan 0.000 0.423 99 S N 4.007 119.727 115.700 0.033 0.000 2.576 99 S HA 0.167 4.637 4.470 0.000 0.000 0.272 99 S C 1.082 175.700 174.600 0.031 0.000 1.352 99 S CA -0.075 58.142 58.200 0.028 0.000 1.021 99 S CB 0.680 63.892 63.200 0.021 0.000 0.887 99 S HN 0.701 nan 8.310 nan 0.000 0.542 100 I N 2.240 122.825 120.570 0.025 0.000 2.286 100 I HA -0.039 4.131 4.170 0.000 0.000 0.248 100 I C 2.409 178.537 176.117 0.018 0.000 1.115 100 I CA 1.779 63.092 61.300 0.022 0.000 1.392 100 I CB -1.376 36.630 38.000 0.009 0.000 1.065 100 I HN 0.887 nan 8.210 nan 0.000 0.418 101 A N -0.006 122.822 122.820 0.013 0.000 1.883 101 A HA -0.263 4.057 4.320 0.000 0.000 0.217 101 A C 2.233 179.827 177.584 0.017 0.000 1.186 101 A CA 2.132 54.176 52.037 0.011 0.000 0.624 101 A CB -0.858 18.147 19.000 0.008 0.000 0.822 101 A HN 0.597 nan 8.150 nan 0.000 0.444 102 E N -0.941 119.272 120.200 0.022 0.000 2.072 102 E HA -0.116 4.234 4.350 0.000 0.000 0.191 102 E C 2.096 178.718 176.600 0.037 0.000 0.985 102 E CA 1.475 57.891 56.400 0.026 0.000 0.801 102 E CB -0.356 29.360 29.700 0.026 0.000 0.750 102 E HN 0.616 nan 8.360 nan 0.000 0.452 103 T N 1.572 116.156 114.554 0.050 0.000 2.684 103 T HA -0.162 4.188 4.350 0.000 0.000 0.267 103 T C 1.801 176.548 174.700 0.077 0.000 1.036 103 T CA 0.990 63.139 62.100 0.083 0.000 1.148 103 T CB -0.106 68.820 68.868 0.097 0.000 0.863 103 T HN 0.038 nan 8.240 nan 0.000 0.436 104 I N 1.338 121.933 120.570 0.041 0.000 2.252 104 I HA -0.054 4.116 4.170 0.000 0.000 0.245 104 I C 2.346 178.475 176.117 0.020 0.000 1.102 104 I CA 1.142 62.454 61.300 0.021 0.000 1.385 104 I CB -1.121 36.879 38.000 -0.000 0.000 1.064 104 I HN 0.249 nan 8.210 nan 0.000 0.414 105 K N 0.925 121.337 120.400 0.020 0.000 2.026 105 K HA -0.199 4.121 4.320 0.000 0.000 0.208 105 K C 1.943 178.556 176.600 0.021 0.000 1.048 105 K CA 1.584 57.881 56.287 0.017 0.000 0.929 105 K CB 0.001 32.511 32.500 0.017 0.000 0.713 105 K HN 0.213 nan 8.250 nan 0.000 0.439 106 N N 0.252 118.968 118.700 0.026 0.000 2.069 106 N HA -0.140 4.600 4.740 0.000 0.000 0.191 106 N C 1.750 177.267 175.510 0.011 0.000 1.031 106 N CA 2.023 55.081 53.050 0.014 0.000 0.852 106 N CB -0.869 37.618 38.487 -0.000 0.000 1.018 106 N HN 0.260 nan 8.380 nan 0.000 0.423 107 T N 1.009 115.602 114.554 0.064 0.000 2.708 107 T HA -0.131 4.219 4.350 0.000 0.000 0.266 107 T C 1.979 176.671 174.700 -0.013 0.000 1.037 107 T CA 1.043 63.197 62.100 0.090 0.000 1.146 107 T CB -0.054 68.887 68.868 0.121 0.000 0.865 107 T HN 0.282 nan 8.240 nan 0.000 0.435 108 R N 0.936 121.432 120.500 -0.008 0.000 2.083 108 R HA -0.149 4.191 4.340 0.000 0.000 0.237 108 R C 2.523 178.816 176.300 -0.011 0.000 1.137 108 R CA 1.925 58.015 56.100 -0.016 0.000 0.951 108 R CB -0.217 30.080 30.300 -0.006 0.000 0.851 108 R HN 0.571 nan 8.270 nan 0.000 0.434 109 E N 0.400 120.604 120.200 0.007 0.000 2.051 109 E HA -0.218 4.132 4.350 0.000 0.000 0.192 109 E C 2.018 178.650 176.600 0.054 0.000 0.991 109 E CA 1.642 58.067 56.400 0.042 0.000 0.799 109 E CB -0.177 29.558 29.700 0.058 0.000 0.748 109 E HN 0.438 nan 8.360 nan 0.000 0.449 110 I N 1.006 121.550 120.570 -0.043 0.000 2.127 110 I HA -0.319 3.851 4.170 0.000 0.000 0.241 110 I C 2.573 178.458 176.117 -0.387 0.000 1.075 110 I CA 1.183 62.317 61.300 -0.276 0.000 1.334 110 I CB -0.243 37.388 38.000 -0.615 0.000 1.040 110 I HN 0.214 nan 8.210 nan 0.000 0.405 111 L N -0.356 120.683 121.223 -0.307 0.000 2.156 111 L HA -0.140 4.200 4.340 0.000 0.000 0.208 111 L C 2.614 179.445 176.870 -0.064 0.000 1.095 111 L CA 1.194 55.891 54.840 -0.238 0.000 0.770 111 L CB -0.865 41.096 42.059 -0.162 0.000 0.914 111 L HN 0.280 nan 8.230 nan 0.000 0.439 112 T N -0.863 113.680 114.554 -0.018 0.000 2.652 112 T HA -0.310 4.040 4.350 0.000 0.000 0.267 112 T C 1.837 176.586 174.700 0.082 0.000 1.039 112 T CA 1.690 63.809 62.100 0.033 0.000 1.153 112 T CB -0.162 68.728 68.868 0.037 0.000 0.863 112 T HN 0.329 nan 8.240 nan 0.000 0.428 113 Q N 0.352 120.239 119.800 0.145 0.000 2.079 113 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 113 Q C 2.466 178.660 176.000 0.324 0.000 0.974 113 Q CA 1.302 57.260 55.803 0.258 0.000 0.840 113 Q CB -0.275 28.712 28.738 0.415 0.000 0.898 113 Q HN 0.537 nan 8.270 nan 0.000 0.430 114 A N 0.711 123.707 122.820 0.294 0.000 1.898 114 A HA -0.190 4.130 4.320 0.000 0.000 0.216 114 A C 1.997 179.718 177.584 0.229 0.000 1.181 114 A CA 1.738 53.979 52.037 0.340 0.000 0.620 114 A CB -0.448 18.598 19.000 0.077 0.000 0.819 114 A HN 0.255 nan 8.150 nan 0.000 0.442 115 K N 0.342 120.822 120.400 0.133 0.000 2.209 115 K HA -0.073 4.247 4.320 0.000 0.000 0.204 115 K C 1.759 178.403 176.600 0.073 0.000 1.048 115 K CA 1.682 58.030 56.287 0.101 0.000 0.940 115 K CB -0.227 32.315 32.500 0.070 0.000 0.729 115 K HN 0.482 nan 8.250 nan 0.000 0.451 116 K N -0.480 119.960 120.400 0.067 0.000 2.211 116 K HA -0.007 4.313 4.320 0.000 0.000 0.203 116 K C 1.582 178.166 176.600 -0.027 0.000 1.050 116 K CA 1.138 57.443 56.287 0.031 0.000 0.945 116 K CB 0.114 32.639 32.500 0.043 0.000 0.732 116 K HN 0.144 nan 8.250 nan 0.000 0.451 117 L N -1.423 119.737 121.223 -0.105 0.000 2.445 117 L HA 0.161 4.501 4.340 0.000 0.000 0.207 117 L C -0.151 176.419 176.870 -0.501 0.000 1.053 117 L CA -0.054 54.536 54.840 -0.417 0.000 0.841 117 L CB 0.400 41.989 42.059 -0.784 0.000 1.074 117 L HN -0.022 nan 8.230 nan 0.000 0.479 118 Y N -1.255 119.153 120.300 0.180 0.000 2.553 118 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 118 Y C -2.464 173.492 175.900 0.094 0.000 1.019 118 Y CA -3.589 54.593 58.100 0.137 0.000 1.032 118 Y CB 0.164 38.705 38.460 0.134 0.000 1.284 118 Y HN -0.248 nan 8.280 nan 0.000 0.466 119 P HA 0.116 nan 4.420 nan 0.000 0.265 119 P C -1.052 176.254 177.300 0.010 0.000 1.193 119 P CA 0.136 63.295 63.100 0.098 0.000 0.765 119 P CB 0.797 32.546 31.700 0.082 0.000 0.823 120 V N 5.209 125.146 119.914 0.038 0.000 2.808 120 V HA 0.557 4.677 4.120 0.000 0.000 0.308 120 V C -1.128 175.033 176.094 0.112 0.000 1.099 120 V CA -0.637 61.720 62.300 0.095 0.000 0.920 120 V CB 1.512 33.463 31.823 0.214 0.000 1.014 120 V HN 0.321 nan 8.190 nan 0.000 0.425 124 S N 4.140 119.493 115.700 -0.578 0.000 2.589 124 S HA 0.439 4.909 4.470 0.000 0.000 0.265 124 S C -2.560 172.016 174.600 -0.040 0.000 1.342 124 S CA -0.806 57.229 58.200 -0.275 0.000 1.005 124 S CB 0.057 63.075 63.200 -0.303 0.000 0.909 124 S HN 0.368 nan 8.310 nan 0.000 0.555 125 P HA 0.306 nan 4.420 nan 0.000 0.267 125 P C -0.754 176.696 177.300 0.249 0.000 1.200 125 P CA -0.064 63.187 63.100 0.252 0.000 0.772 125 P CB 0.187 32.053 31.700 0.277 0.000 0.855 126 A N 4.133 127.091 122.820 0.229 0.000 2.294 126 A HA 0.685 5.005 4.320 0.000 0.000 0.330 126 A C -2.412 175.173 177.584 0.003 0.000 1.133 126 A CA -1.919 50.021 52.037 -0.161 0.000 0.836 126 A CB -0.426 18.207 19.000 -0.612 0.000 1.190 126 A HN 0.359 nan 8.150 nan 0.000 0.492 127 P HA 0.248 nan 4.420 nan 0.000 0.269 127 P C -1.292 176.190 177.300 0.304 0.000 1.215 127 P CA 0.500 63.423 63.100 -0.295 0.000 0.780 127 P CB 0.158 31.440 31.700 -0.696 0.000 0.898 128 Y N 2.922 123.335 120.300 0.189 0.000 2.323 128 Y HA 0.356 4.906 4.550 -0.000 0.000 0.322 128 Y C -1.764 174.218 175.900 0.138 0.000 1.133 128 Y CA -1.742 56.483 58.100 0.208 0.000 1.093 128 Y CB 0.805 39.431 38.460 0.276 0.000 1.203 128 Y HN 0.122 nan 8.280 nan 0.000 0.427 129 I N 5.635 126.260 120.570 0.091 0.000 2.301 129 I HA 0.284 4.454 4.170 0.000 0.000 0.292 129 I C 0.043 175.969 176.117 -0.318 0.000 1.046 129 I CA -0.413 60.820 61.300 -0.112 0.000 1.282 129 I CB 0.979 38.985 38.000 0.011 0.000 1.409 129 I HN 0.697 nan 8.210 nan 0.000 0.484 130 E N 5.520 125.429 120.200 -0.484 0.000 2.114 130 E HA 0.170 4.520 4.350 0.000 0.000 0.266 130 E C 0.705 177.210 176.600 -0.159 0.000 0.896 130 E CA -0.326 55.831 56.400 -0.404 0.000 0.750 130 E CB 1.166 30.529 29.700 -0.561 0.000 1.121 130 E HN 0.585 nan 8.360 nan 0.000 0.413 131 Q N 2.920 122.677 119.800 -0.073 0.000 2.096 131 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 131 Q C 1.177 177.158 176.000 -0.032 0.000 0.982 131 Q CA 1.737 57.519 55.803 -0.036 0.000 0.850 131 Q CB 0.234 28.967 28.738 -0.009 0.000 0.901 131 Q HN 0.661 nan 8.270 nan 0.000 0.422 132 Q N -0.478 119.305 119.800 -0.028 0.000 2.403 132 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 132 Q C -0.525 175.461 176.000 -0.022 0.000 0.932 132 Q CA 0.159 55.953 55.803 -0.016 0.000 0.945 132 Q CB 0.609 29.346 28.738 -0.002 0.000 1.045 132 Q HN 0.117 nan 8.270 nan 0.000 0.511 133 D N -0.055 120.318 120.400 -0.045 0.000 2.552 133 D HA 0.111 4.751 4.640 0.000 0.000 0.285 133 D C -2.017 174.251 176.300 -0.054 0.000 1.206 133 D CA -1.988 51.987 54.000 -0.042 0.000 0.826 133 D CB 1.032 41.806 40.800 -0.044 0.000 1.179 133 D HN -0.117 nan 8.370 nan 0.000 0.508 134 P HA 0.007 nan 4.420 nan 0.000 0.223 134 P C 1.490 178.780 177.300 -0.016 0.000 1.151 134 P CA 0.492 63.575 63.100 -0.027 0.000 0.787 134 P CB 0.240 31.931 31.700 -0.016 0.000 0.788 135 G N 0.591 109.383 108.800 -0.014 0.000 2.470 135 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 135 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 135 G C 1.828 176.725 174.900 -0.005 0.000 1.121 135 G CA 0.205 45.301 45.100 -0.008 0.000 0.766 135 G HN 0.248 nan 8.290 nan 0.000 0.553 136 R N 0.277 120.769 120.500 -0.012 0.000 2.091 136 R HA -0.079 4.261 4.340 0.000 0.000 0.238 136 R C 2.546 178.864 176.300 0.031 0.000 1.136 136 R CA 1.471 57.571 56.100 0.000 0.000 0.959 136 R CB -0.296 29.977 30.300 -0.045 0.000 0.856 136 R HN 0.341 nan 8.270 nan 0.000 0.437 137 R N 0.115 120.639 120.500 0.040 0.000 2.080 137 R HA -0.206 4.134 4.340 0.000 0.000 0.236 137 R C 2.397 178.700 176.300 0.005 0.000 1.137 137 R CA 2.016 58.172 56.100 0.093 0.000 0.943 137 R CB -0.262 30.102 30.300 0.107 0.000 0.846 137 R HN 0.031 nan 8.270 nan 0.000 0.431 138 R N 0.941 121.436 120.500 -0.009 0.000 2.083 138 R HA -0.082 4.258 4.340 0.000 0.000 0.237 138 R C 2.125 178.393 176.300 -0.054 0.000 1.137 138 R CA 1.834 57.911 56.100 -0.038 0.000 0.951 138 R CB -0.447 29.841 30.300 -0.021 0.000 0.851 138 R HN 0.224 nan 8.270 nan 0.000 0.434 139 R N -0.846 119.638 120.500 -0.028 0.000 2.096 139 R HA -0.054 4.286 4.340 0.000 0.000 0.235 139 R C 2.104 178.381 176.300 -0.039 0.000 1.127 139 R CA 1.894 57.981 56.100 -0.021 0.000 0.968 139 R CB -0.350 29.953 30.300 0.005 0.000 0.861 139 R HN 0.317 nan 8.270 nan 0.000 0.440 140 T N 1.283 115.809 114.554 -0.047 0.000 2.812 140 T HA -0.034 4.316 4.350 0.000 0.000 0.264 140 T C 1.921 176.461 174.700 -0.267 0.000 1.042 140 T CA 0.900 62.952 62.100 -0.081 0.000 1.140 140 T CB -0.070 68.810 68.868 0.020 0.000 0.870 140 T HN 0.133 nan 8.240 nan 0.000 0.445 141 I N 1.432 121.783 120.570 -0.365 0.000 2.179 141 I HA -0.198 3.972 4.170 0.000 0.000 0.242 141 I C 2.266 178.250 176.117 -0.223 0.000 1.088 141 I CA 1.307 62.359 61.300 -0.412 0.000 1.357 141 I CB -0.358 37.451 38.000 -0.318 0.000 1.051 141 I HN 0.142 nan 8.210 nan 0.000 0.409 142 D N 0.741 121.055 120.400 -0.143 0.000 2.117 142 D HA -0.187 4.453 4.640 0.000 0.000 0.197 142 D C 2.098 178.347 176.300 -0.085 0.000 0.987 142 D CA 1.064 55.007 54.000 -0.095 0.000 0.829 142 D CB -0.348 40.414 40.800 -0.063 0.000 0.961 142 D HN 0.293 nan 8.370 nan 0.000 0.460 143 L N 0.222 121.400 121.223 -0.075 0.000 2.017 143 L HA -0.195 4.145 4.340 0.000 0.000 0.208 143 L C 2.330 179.160 176.870 -0.066 0.000 1.073 143 L CA 1.462 56.274 54.840 -0.046 0.000 0.745 143 L CB -0.315 41.742 42.059 -0.004 0.000 0.894 143 L HN -0.048 nan 8.230 nan 0.000 0.432 144 S N -0.774 114.876 115.700 -0.084 0.000 2.370 144 S HA -0.308 4.162 4.470 0.000 0.000 0.226 144 S C 2.272 176.811 174.600 -0.102 0.000 1.033 144 S CA 1.891 60.066 58.200 -0.041 0.000 1.011 144 S CB -0.349 62.815 63.200 -0.060 0.000 0.852 144 S HN 0.683 nan 8.310 nan 0.000 0.457 145 Q N 0.757 120.488 119.800 -0.115 0.000 2.112 145 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 145 Q C 2.127 178.035 176.000 -0.154 0.000 0.987 145 Q CA 2.019 57.749 55.803 -0.121 0.000 0.858 145 Q CB -1.110 27.571 28.738 -0.095 0.000 0.905 145 Q HN 0.768 nan 8.270 nan 0.000 0.420 146 Q N -0.194 119.527 119.800 -0.131 0.000 2.079 146 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 146 Q C 2.400 178.292 176.000 -0.179 0.000 0.974 146 Q CA 1.242 56.971 55.803 -0.123 0.000 0.840 146 Q CB -0.115 28.576 28.738 -0.077 0.000 0.898 146 Q HN 0.715 nan 8.270 nan 0.000 0.430 147 L N 0.398 121.484 121.223 -0.228 0.000 2.042 147 L HA -0.188 4.152 4.340 0.000 0.000 0.210 147 L C 2.551 179.038 176.870 -0.639 0.000 1.076 147 L CA 1.147 55.779 54.840 -0.346 0.000 0.749 147 L CB -0.791 41.087 42.059 -0.302 0.000 0.893 147 L HN 0.137 nan 8.230 nan 0.000 0.432 148 A N 0.239 122.549 122.820 -0.849 0.000 1.940 148 A HA -0.191 4.129 4.320 0.000 0.000 0.219 148 A C 2.259 179.631 177.584 -0.354 0.000 1.176 148 A CA 1.604 53.164 52.037 -0.795 0.000 0.631 148 A CB -0.691 18.030 19.000 -0.465 0.000 0.814 148 A HN 0.387 nan 8.150 nan 0.000 0.446 149 L N -0.794 120.283 121.223 -0.244 0.000 2.056 149 L HA -0.130 4.210 4.340 0.000 0.000 0.207 149 L C 2.516 179.315 176.870 -0.118 0.000 1.078 149 L CA 0.926 55.682 54.840 -0.139 0.000 0.749 149 L CB -0.607 41.391 42.059 -0.102 0.000 0.901 149 L HN 0.240 nan 8.230 nan 0.000 0.433 150 V N -0.819 119.013 119.914 -0.138 0.000 2.343 150 V HA -0.327 3.793 4.120 0.000 0.000 0.247 150 V C 2.607 178.650 176.094 -0.085 0.000 1.051 150 V CA 1.863 64.106 62.300 -0.096 0.000 1.036 150 V CB -0.532 31.237 31.823 -0.090 0.000 0.654 150 V HN 0.555 nan 8.190 nan 0.000 0.451 151 C N -0.630 118.593 119.300 -0.128 0.000 2.429 151 C HA -0.195 4.265 4.460 0.000 0.000 0.277 151 C C 2.851 177.832 174.990 -0.015 0.000 1.262 151 C CA 1.489 60.474 59.018 -0.055 0.000 1.733 151 C CB -0.970 26.739 27.740 -0.052 0.000 2.010 151 C HN 0.689 nan 8.230 nan 0.000 0.483 152 Q N 0.948 120.723 119.800 -0.041 0.000 2.061 152 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 152 Q C 1.595 177.592 176.000 -0.005 0.000 0.984 152 Q CA 2.094 57.891 55.803 -0.010 0.000 0.846 152 Q CB -0.230 28.493 28.738 -0.025 0.000 0.902 152 Q HN 0.559 nan 8.270 nan 0.000 0.421 153 D N 0.388 120.776 120.400 -0.019 0.000 2.158 153 D HA -0.163 4.477 4.640 0.000 0.000 0.197 153 D C 1.498 177.799 176.300 0.001 0.000 0.995 153 D CA 1.161 55.155 54.000 -0.010 0.000 0.846 153 D CB -0.007 40.783 40.800 -0.018 0.000 0.941 153 D HN 0.353 nan 8.370 nan 0.000 0.456 154 L N 0.143 121.368 121.223 0.004 0.000 2.667 154 L HA 0.071 4.411 4.340 0.000 0.000 0.232 154 L C -0.295 176.594 176.870 0.032 0.000 1.138 154 L CA -0.132 54.717 54.840 0.015 0.000 0.921 154 L CB 0.254 42.319 42.059 0.009 0.000 1.180 154 L HN -0.170 nan 8.230 nan 0.000 0.487 155 D N 0.860 121.282 120.400 0.036 0.000 2.689 155 D HA -0.138 4.502 4.640 0.000 0.000 0.237 155 D C -0.433 175.911 176.300 0.073 0.000 1.148 155 D CA 0.501 54.532 54.000 0.052 0.000 0.656 155 D CB -1.045 39.782 40.800 0.045 0.000 1.050 155 D HN -0.005 nan 8.370 nan 0.000 0.426 156 V N 0.924 120.891 119.914 0.088 0.000 2.370 156 V HA 0.315 4.435 4.120 0.000 0.000 0.283 156 V C -1.820 174.393 176.094 0.198 0.000 1.023 156 V CA -1.472 60.906 62.300 0.128 0.000 0.857 156 V CB 1.857 33.751 31.823 0.118 0.000 0.985 156 V HN -0.075 nan 8.190 nan 0.000 0.443 157 P HA 0.114 nan 4.420 nan 0.000 0.268 157 P C -1.336 176.315 177.300 0.584 0.000 1.205 157 P CA 0.154 63.475 63.100 0.368 0.000 0.771 157 P CB 0.163 31.992 31.700 0.216 0.000 0.858 158 Y N 3.706 124.246 120.300 0.399 0.000 2.338 158 Y HA 0.513 5.063 4.550 -0.000 0.000 0.333 158 Y C -1.346 174.502 175.900 -0.087 0.000 0.968 158 Y CA -1.338 56.856 58.100 0.157 0.000 1.123 158 Y CB 1.165 39.651 38.460 0.043 0.000 1.165 158 Y HN 0.182 nan 8.280 nan 0.000 0.452 159 L N 6.579 127.243 121.223 -0.932 0.000 2.272 159 L HA 0.416 4.756 4.340 0.000 0.000 0.289 159 L C -0.924 175.301 176.870 -1.076 0.000 1.032 159 L CA -0.198 53.861 54.840 -1.302 0.000 0.810 159 L CB 0.896 41.743 42.059 -2.021 0.000 1.205 159 L HN 0.681 nan 8.230 nan 0.000 0.422 160 D N 3.564 123.526 120.400 -0.730 0.000 2.411 160 D HA 0.137 4.777 4.640 0.000 0.000 0.225 160 D C 0.969 176.971 176.300 -0.497 0.000 1.156 160 D CA -0.127 53.560 54.000 -0.521 0.000 0.874 160 D CB 1.107 41.773 40.800 -0.223 0.000 1.034 160 D HN 0.421 nan 8.370 nan 0.000 0.502 161 V N 2.323 121.879 119.914 -0.596 0.000 3.306 161 V HA 0.059 4.179 4.120 0.000 0.000 0.264 161 V C 1.970 177.765 176.094 -0.498 0.000 1.149 161 V CA 0.341 62.221 62.300 -0.701 0.000 1.143 161 V CB -1.074 30.047 31.823 -1.169 0.000 0.767 161 V HN 0.365 nan 8.190 nan 0.000 0.476 162 F N 3.034 122.726 119.950 -0.430 0.000 2.046 162 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 162 F C 0.327 175.973 175.800 -0.257 0.000 1.123 162 F CA 2.821 60.636 58.000 -0.308 0.000 1.199 162 F CB -1.196 37.691 39.000 -0.189 0.000 0.972 162 F HN 0.237 nan 8.300 nan 0.000 0.474 163 P HA -0.158 nan 4.420 nan 0.000 0.217 163 P C 1.746 178.947 177.300 -0.165 0.000 1.150 163 P CA 2.365 65.435 63.100 -0.050 0.000 0.832 163 P CB -0.521 31.163 31.700 -0.028 0.000 0.787 164 L N -1.092 119.990 121.223 -0.236 0.000 2.465 164 L HA 0.098 4.438 4.340 0.000 0.000 0.224 164 L C 2.435 179.130 176.870 -0.293 0.000 1.145 164 L CA 1.464 56.154 54.840 -0.249 0.000 0.834 164 L CB -1.929 39.964 42.059 -0.278 0.000 0.944 164 L HN -0.023 nan 8.230 nan 0.000 0.451 165 L N -1.135 119.847 121.223 -0.402 0.000 2.693 165 L HA 0.266 4.606 4.340 0.000 0.000 0.235 165 L C 1.078 177.739 176.870 -0.348 0.000 1.127 165 L CA -0.222 54.359 54.840 -0.431 0.000 0.914 165 L CB 0.382 41.974 42.059 -0.779 0.000 1.193 165 L HN 0.580 nan 8.230 nan 0.000 0.502 166 E N 1.308 121.311 120.200 -0.329 0.000 2.392 166 E HA 0.087 4.437 4.350 0.000 0.000 0.256 166 E C -0.040 176.485 176.600 -0.124 0.000 1.145 166 E CA -0.405 55.839 56.400 -0.260 0.000 0.929 166 E CB 0.703 30.287 29.700 -0.192 0.000 0.998 166 E HN -0.033 nan 8.360 nan 0.000 0.442 167 K N 3.162 123.516 120.400 -0.075 0.000 2.504 167 K HA 0.017 4.337 4.320 0.000 0.000 0.278 167 K C -1.985 174.590 176.600 -0.040 0.000 1.025 167 K CA -0.589 55.677 56.287 -0.035 0.000 1.093 167 K CB -0.122 32.370 32.500 -0.014 0.000 0.873 167 K HN 0.394 nan 8.250 nan 0.000 0.483 168 P HA 0.200 nan 4.420 nan 0.000 0.292 168 P C -1.216 176.064 177.300 -0.033 0.000 1.283 168 P CA -0.566 62.513 63.100 -0.034 0.000 0.835 168 P CB 1.620 33.293 31.700 -0.045 0.000 1.017 169 S N 0.208 115.906 115.700 -0.004 0.000 2.588 169 S HA 0.285 4.755 4.470 0.000 0.000 0.269 169 S C 0.698 175.338 174.600 0.066 0.000 1.157 169 S CA -0.698 57.511 58.200 0.015 0.000 0.824 169 S CB 0.876 64.082 63.200 0.011 0.000 1.126 169 S HN 0.019 nan 8.310 nan 0.000 0.464 170 V N 1.343 121.301 119.914 0.073 0.000 2.343 170 V HA -0.104 4.016 4.120 0.000 0.000 0.247 170 V C 2.159 178.311 176.094 0.097 0.000 1.051 170 V CA 2.066 64.424 62.300 0.095 0.000 1.036 170 V CB -0.978 30.890 31.823 0.075 0.000 0.654 170 V HN 0.914 nan 8.190 nan 0.000 0.451 171 W N 0.574 121.818 121.300 -0.093 0.000 2.301 171 W HA -0.260 4.400 4.660 0.000 0.000 0.325 171 W C 2.090 178.538 176.519 -0.119 0.000 1.250 171 W CA 2.195 59.446 57.345 -0.157 0.000 1.261 171 W CB -0.400 28.931 29.460 -0.216 0.000 1.157 171 W HN 0.239 nan 8.180 nan 0.000 0.473 172 L N -0.906 120.394 121.223 0.129 0.000 2.179 172 L HA -0.188 4.152 4.340 0.000 0.000 0.208 172 L C 2.555 179.446 176.870 0.035 0.000 1.096 172 L CA 1.278 56.153 54.840 0.059 0.000 0.779 172 L CB -1.152 40.971 42.059 0.107 0.000 0.922 172 L HN -0.010 nan 8.230 nan 0.000 0.443 173 H N 0.743 119.791 119.070 -0.036 0.000 2.321 173 H HA -0.172 4.384 4.556 0.000 0.000 0.300 173 H C 2.100 177.389 175.328 -0.064 0.000 1.087 173 H CA 1.920 57.945 56.048 -0.038 0.000 1.319 173 H CB 0.178 29.924 29.762 -0.026 0.000 1.379 173 H HN 0.274 nan 8.280 nan 0.000 0.501 174 E N -0.270 119.851 120.200 -0.132 0.000 2.072 174 E HA -0.145 4.205 4.350 0.000 0.000 0.191 174 E C 2.409 178.869 176.600 -0.234 0.000 0.985 174 E CA 0.735 57.003 56.400 -0.221 0.000 0.801 174 E CB -0.181 29.407 29.700 -0.188 0.000 0.750 174 E HN 0.576 nan 8.360 nan 0.000 0.452 175 A N 1.938 124.595 122.820 -0.273 0.000 1.873 175 A HA -0.281 4.039 4.320 0.000 0.000 0.218 175 A C 2.088 179.596 177.584 -0.128 0.000 1.193 175 A CA 1.913 53.807 52.037 -0.238 0.000 0.629 175 A CB -0.486 18.346 19.000 -0.279 0.000 0.826 175 A HN 0.081 nan 8.150 nan 0.000 0.447 176 K N -0.534 119.810 120.400 -0.094 0.000 2.097 176 K HA -0.057 4.263 4.320 0.000 0.000 0.206 176 K C 1.903 178.450 176.600 -0.088 0.000 1.049 176 K CA 1.154 57.409 56.287 -0.053 0.000 0.933 176 K CB -0.274 32.216 32.500 -0.018 0.000 0.717 176 K HN 0.397 nan 8.250 nan 0.000 0.442 177 A N 0.686 123.405 122.820 -0.168 0.000 2.206 177 A HA -0.073 4.247 4.320 0.000 0.000 0.211 177 A C 1.411 178.931 177.584 -0.108 0.000 1.158 177 A CA 0.880 52.816 52.037 -0.168 0.000 0.761 177 A CB -0.345 18.480 19.000 -0.291 0.000 0.801 177 A HN 0.369 nan 8.150 nan 0.000 0.473 178 N N 0.361 119.005 118.700 -0.093 0.000 1.931 178 N HA 0.003 4.743 4.740 0.000 0.000 0.220 178 N C 0.425 175.917 175.510 -0.029 0.000 1.173 178 N CA 1.003 54.020 53.050 -0.056 0.000 1.066 178 N CB 0.066 38.520 38.487 -0.054 0.000 1.410 178 N HN 0.200 nan 8.380 nan 0.000 0.465 179 D N -1.647 118.744 120.400 -0.015 0.000 2.402 179 D HA 0.276 4.916 4.640 0.000 0.000 0.216 179 D C 0.908 177.201 176.300 -0.012 0.000 1.128 179 D CA 0.448 54.450 54.000 0.003 0.000 0.833 179 D CB -0.109 40.718 40.800 0.046 0.000 0.971 179 D HN 0.705 nan 8.370 nan 0.000 0.503 180 G N -0.601 108.186 108.800 -0.021 0.000 2.199 180 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 180 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 180 G C 0.823 175.724 174.900 0.002 0.000 0.982 180 G CA 0.466 45.585 45.100 0.032 0.000 0.632 180 G HN 0.400 nan 8.290 nan 0.000 0.529 181 V N -1.004 118.768 119.914 -0.236 0.000 3.141 181 V HA 0.305 4.425 4.120 0.000 0.000 0.225 181 V C 0.678 176.483 176.094 -0.482 0.000 1.352 181 V CA 1.027 62.966 62.300 -0.601 0.000 1.316 181 V CB 0.237 31.386 31.823 -1.124 0.000 1.126 181 V HN 0.417 nan 8.190 nan 0.000 0.493 182 H N 2.757 121.767 119.070 -0.099 0.000 2.476 182 H HA 0.500 5.056 4.556 -0.000 0.000 0.328 182 H C -2.515 172.647 175.328 -0.276 0.000 1.073 182 H CA -1.913 54.089 56.048 -0.076 0.000 1.229 182 H CB 1.769 31.544 29.762 0.022 0.000 1.432 182 H HN 0.260 nan 8.280 nan 0.000 0.477 183 P HA 0.128 nan 4.420 nan 0.000 0.302 183 P C -0.511 176.660 177.300 -0.214 0.000 1.307 183 P CA -0.387 62.382 63.100 -0.552 0.000 0.754 183 P CB 1.775 32.814 31.700 -1.103 0.000 1.298 184 Q N -1.305 118.419 119.800 -0.126 0.000 3.274 184 Q HA 0.553 4.893 4.340 0.000 0.000 0.240 184 Q C 1.764 177.852 176.000 0.147 0.000 1.075 184 Q CA -0.594 55.249 55.803 0.067 0.000 0.702 184 Q CB -0.323 28.421 28.738 0.010 0.000 3.188 184 Q HN 0.322 nan 8.270 nan 0.000 0.369 185 A N 0.360 123.245 122.820 0.108 0.000 1.902 185 A HA -0.106 4.214 4.320 0.000 0.000 0.217 185 A C 1.921 179.578 177.584 0.122 0.000 1.181 185 A CA 2.139 54.252 52.037 0.126 0.000 0.623 185 A CB -1.483 17.558 19.000 0.068 0.000 0.818 185 A HN 0.751 nan 8.150 nan 0.000 0.443 186 G N -0.762 108.081 108.800 0.071 0.000 2.408 186 G HA2 0.067 4.027 3.960 0.000 0.000 0.217 186 G HA3 0.067 4.027 3.960 0.000 0.000 0.217 186 G C 1.493 176.444 174.900 0.086 0.000 1.150 186 G CA 1.233 46.374 45.100 0.068 0.000 0.776 186 G HN 0.691 nan 8.290 nan 0.000 0.542 187 G N -0.107 108.711 108.800 0.029 0.000 2.404 187 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 187 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 187 G C 1.604 176.625 174.900 0.201 0.000 1.174 187 G CA 0.784 45.900 45.100 0.026 0.000 0.780 187 G HN 0.404 nan 8.290 nan 0.000 0.537 188 Y N 1.454 121.881 120.300 0.211 0.000 2.352 188 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 188 Y C 3.264 179.315 175.900 0.253 0.000 1.136 188 Y CA 1.458 59.738 58.100 0.301 0.000 1.227 188 Y CB -0.532 38.020 38.460 0.154 0.000 0.991 188 Y HN 0.128 nan 8.280 nan 0.000 0.545 189 T N -0.567 114.164 114.554 0.294 0.000 2.746 189 T HA -0.220 4.130 4.350 0.000 0.000 0.267 189 T C 1.779 176.579 174.700 0.166 0.000 1.039 189 T CA 1.557 63.772 62.100 0.192 0.000 1.142 189 T CB -0.199 68.744 68.868 0.124 0.000 0.866 189 T HN 0.430 nan 8.240 nan 0.000 0.444 190 E N 0.025 120.322 120.200 0.163 0.000 2.058 190 E HA -0.161 4.189 4.350 0.000 0.000 0.194 190 E C 1.925 178.558 176.600 0.055 0.000 0.997 190 E CA 1.018 57.474 56.400 0.092 0.000 0.801 190 E CB -0.225 29.535 29.700 0.100 0.000 0.746 190 E HN 0.429 nan 8.360 nan 0.000 0.450 191 F N 1.192 121.106 119.950 -0.060 0.000 2.069 191 F HA -0.162 4.365 4.527 0.000 0.000 0.298 191 F C 2.155 177.817 175.800 -0.230 0.000 1.113 191 F CA 1.688 59.522 58.000 -0.278 0.000 1.214 191 F CB -0.853 37.964 39.000 -0.305 0.000 0.978 191 F HN 0.102 nan 8.300 nan 0.000 0.474 192 A N 0.132 123.147 122.820 0.325 0.000 1.948 192 A HA -0.221 4.099 4.320 0.000 0.000 0.220 192 A C 2.326 179.939 177.584 0.048 0.000 1.177 192 A CA 2.141 54.305 52.037 0.211 0.000 0.636 192 A CB -1.001 18.127 19.000 0.212 0.000 0.815 192 A HN 0.327 nan 8.150 nan 0.000 0.449 193 R N -0.619 119.899 120.500 0.031 0.000 2.120 193 R HA -0.003 4.337 4.340 0.000 0.000 0.234 193 R C 2.054 178.318 176.300 -0.060 0.000 1.123 193 R CA 1.309 57.406 56.100 -0.005 0.000 0.975 193 R CB -1.196 29.104 30.300 0.000 0.000 0.866 193 R HN 0.792 nan 8.270 nan 0.000 0.446 194 I N -0.065 120.411 120.570 -0.157 0.000 2.202 194 I HA -0.201 3.969 4.170 0.000 0.000 0.242 194 I C 2.317 178.317 176.117 -0.195 0.000 1.091 194 I CA 1.385 62.538 61.300 -0.246 0.000 1.368 194 I CB -0.477 37.236 38.000 -0.478 0.000 1.058 194 I HN 0.055 nan 8.210 nan 0.000 0.410 195 V N 0.667 120.445 119.914 -0.228 0.000 2.427 195 V HA -0.240 3.880 4.120 0.000 0.000 0.248 195 V C 2.252 178.304 176.094 -0.070 0.000 1.051 195 V CA 1.750 63.946 62.300 -0.175 0.000 1.048 195 V CB -0.658 30.972 31.823 -0.321 0.000 0.666 195 V HN 0.412 nan 8.190 nan 0.000 0.456 196 E N 0.275 120.441 120.200 -0.057 0.000 2.265 196 E HA -0.142 4.208 4.350 0.000 0.000 0.196 196 E C 1.410 178.146 176.600 0.226 0.000 0.996 196 E CA 0.844 57.310 56.400 0.110 0.000 0.832 196 E CB -0.085 29.671 29.700 0.094 0.000 0.756 196 E HN 0.583 nan 8.360 nan 0.000 0.491 197 N N -0.353 118.450 118.700 0.172 0.000 2.235 197 N HA -0.025 4.715 4.740 0.000 0.000 0.209 197 N C -0.798 174.876 175.510 0.274 0.000 1.122 197 N CA -0.055 53.104 53.050 0.181 0.000 0.845 197 N CB 0.308 38.850 38.487 0.092 0.000 1.004 197 N HN 0.131 nan 8.380 nan 0.000 0.499 198 W N 2.934 124.303 121.300 0.115 0.000 2.335 198 W HA 0.231 4.891 4.660 0.000 0.000 0.306 198 W C 0.873 177.521 176.519 0.216 0.000 1.216 198 W CA -0.919 56.501 57.345 0.125 0.000 1.237 198 W CB 0.548 30.068 29.460 0.100 0.000 1.243 198 W HN -0.031 nan 8.180 nan 0.000 0.493 199 D N 3.570 124.087 120.400 0.195 0.000 2.158 199 D HA -0.211 4.429 4.640 0.000 0.000 0.197 199 D C 2.054 178.241 176.300 -0.188 0.000 0.995 199 D CA 2.146 56.162 54.000 0.027 0.000 0.846 199 D CB -0.277 40.557 40.800 0.056 0.000 0.941 199 D HN 0.511 nan 8.370 nan 0.000 0.456 200 A N 0.455 122.856 122.820 -0.698 0.000 1.969 200 A HA -0.140 4.180 4.320 0.000 0.000 0.218 200 A C 2.108 179.403 177.584 -0.482 0.000 1.169 200 A CA 0.900 52.493 52.037 -0.740 0.000 0.635 200 A CB -0.974 17.321 19.000 -1.174 0.000 0.810 200 A HN 0.480 nan 8.150 nan 0.000 0.445 201 W N 0.662 121.609 121.300 -0.588 0.000 2.407 201 W HA -0.112 4.548 4.660 0.000 0.000 0.305 201 W C 1.451 178.173 176.519 0.338 0.000 1.196 201 W CA 1.422 58.787 57.345 0.033 0.000 1.311 201 W CB -0.350 29.290 29.460 0.300 0.000 1.135 201 W HN 0.285 nan 8.180 nan 0.000 0.514 202 L N 1.334 122.723 121.223 0.277 0.000 2.083 202 L HA -0.249 4.091 4.340 0.000 0.000 0.209 202 L C 1.830 178.795 176.870 0.159 0.000 1.083 202 L CA 1.335 56.304 54.840 0.215 0.000 0.752 202 L CB -0.945 41.229 42.059 0.193 0.000 0.899 202 L HN -0.047 nan 8.230 nan 0.000 0.433 203 N N -1.520 117.217 118.700 0.060 0.000 2.336 203 N HA -0.113 4.627 4.740 0.000 0.000 0.189 203 N C 1.296 176.772 175.510 -0.056 0.000 1.113 203 N CA 0.277 53.328 53.050 0.001 0.000 0.858 203 N CB -0.048 38.430 38.487 -0.015 0.000 0.970 203 N HN 0.387 nan 8.380 nan 0.000 0.471 204 W N 0.389 121.538 121.300 -0.253 0.000 2.519 204 W HA 0.140 4.800 4.660 0.000 0.000 0.266 204 W C -0.475 175.721 176.519 -0.538 0.000 1.253 204 W CA 0.709 57.801 57.345 -0.422 0.000 1.274 204 W CB 0.134 29.252 29.460 -0.571 0.000 1.114 204 W HN -0.187 nan 8.180 nan 0.000 0.596 205 F N 0.000 119.705 119.950 -0.408 0.000 2.286 205 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 205 F CA 0.000 57.756 58.000 -0.407 0.000 1.383 205 F CB 0.000 38.792 39.000 -0.347 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574