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 3cur_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDEN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.610 177.584 0.043 0.000 1.274 3 A CA 0.000 52.054 52.037 0.029 0.000 0.836 3 A CB 0.000 19.014 19.000 0.024 0.000 0.831 4 K N 3.615 124.040 120.400 0.042 0.000 2.448 4 K HA 0.224 4.543 4.320 -0.001 0.000 0.278 4 K C 0.247 176.897 176.600 0.084 0.000 1.009 4 K CA -0.186 56.140 56.287 0.064 0.000 0.995 4 K CB 0.518 33.047 32.500 0.050 0.000 0.917 4 K HN 0.785 nan 8.250 nan 0.000 0.481 5 H N 3.132 122.217 119.070 0.025 0.000 2.948 5 H HA 0.033 4.589 4.556 -0.001 0.000 0.351 5 H C -0.681 174.668 175.328 0.036 0.000 1.079 5 H CA 0.530 56.597 56.048 0.033 0.000 1.407 5 H CB 0.619 30.402 29.762 0.035 0.000 1.373 5 H HN 0.576 nan 8.280 nan 0.000 0.605 6 R N 4.988 125.192 120.500 -0.493 0.000 2.494 6 R HA 0.266 4.605 4.340 -0.001 0.000 0.305 6 R C -2.385 173.713 176.300 -0.338 0.000 0.959 6 R CA -2.006 53.930 56.100 -0.274 0.000 0.864 6 R CB 1.518 31.729 30.300 -0.149 0.000 1.159 6 R HN 0.560 nan 8.270 nan 0.000 0.446 7 P HA -0.106 nan 4.420 nan 0.000 0.260 7 P C -0.375 177.002 177.300 0.130 0.000 1.172 7 P CA 0.349 63.530 63.100 0.135 0.000 0.760 7 P CB 0.760 32.514 31.700 0.090 0.000 0.773 8 S N 2.864 118.707 115.700 0.240 0.000 2.499 8 S HA 0.296 4.766 4.470 -0.001 0.000 0.275 8 S C -0.283 174.512 174.600 0.324 0.000 1.257 8 S CA -0.518 57.824 58.200 0.236 0.000 1.050 8 S CB -0.117 63.238 63.200 0.259 0.000 0.937 8 S HN 0.177 nan 8.310 nan 0.000 0.490 9 V N 6.266 126.340 119.914 0.267 0.000 2.448 9 V HA 0.473 4.592 4.120 -0.001 0.000 0.295 9 V C -0.376 175.898 176.094 0.300 0.000 1.025 9 V CA -0.725 61.759 62.300 0.306 0.000 0.859 9 V CB 1.812 33.793 31.823 0.264 0.000 0.988 9 V HN 0.733 nan 8.190 nan 0.000 0.431 10 V N 4.430 124.525 119.914 0.303 0.000 2.398 10 V HA 0.453 4.572 4.120 -0.001 0.000 0.286 10 V C -0.826 175.476 176.094 0.347 0.000 1.026 10 V CA -0.557 61.900 62.300 0.261 0.000 0.868 10 V CB 1.869 33.702 31.823 0.017 0.000 0.982 10 V HN 0.882 nan 8.190 nan 0.000 0.443 11 W N 7.117 128.551 121.300 0.223 0.000 2.411 11 W HA 0.624 5.284 4.660 -0.000 0.000 0.317 11 W C -1.586 175.047 176.519 0.190 0.000 1.030 11 W CA -1.238 56.200 57.345 0.154 0.000 1.239 11 W CB 1.447 30.972 29.460 0.108 0.000 1.304 11 W HN 0.393 nan 8.180 nan 0.000 0.437 12 L N 5.952 127.414 121.223 0.398 0.000 2.309 12 L HA 0.293 4.633 4.340 -0.001 0.000 0.282 12 L C -0.480 176.527 176.870 0.228 0.000 1.036 12 L CA -0.962 54.088 54.840 0.351 0.000 0.806 12 L CB 1.513 43.687 42.059 0.192 0.000 1.220 12 L HN 0.289 nan 8.230 nan 0.000 0.429 13 H N 1.683 120.948 119.070 0.325 0.000 2.504 13 H HA 0.383 4.939 4.556 -0.000 0.000 0.322 13 H C -0.524 174.905 175.328 0.167 0.000 1.055 13 H CA -0.280 55.910 56.048 0.235 0.000 1.231 13 H CB 1.168 31.032 29.762 0.170 0.000 1.417 13 H HN 0.580 nan 8.280 nan 0.000 0.472 14 N N 1.001 119.832 118.700 0.219 0.000 2.636 14 N HA 0.478 5.218 4.740 -0.001 0.000 0.268 14 N C -0.309 175.286 175.510 0.142 0.000 1.372 14 N CA -0.749 52.396 53.050 0.158 0.000 0.852 14 N CB 0.480 39.033 38.487 0.110 0.000 1.335 14 N HN 0.514 nan 8.380 nan 0.000 0.386 15 A N 0.921 123.807 122.820 0.111 0.000 2.666 15 A HA 0.307 4.627 4.320 -0.001 0.000 0.301 15 A C -0.863 176.780 177.584 0.098 0.000 1.470 15 A CA 0.225 52.321 52.037 0.098 0.000 1.159 15 A CB -1.040 18.009 19.000 0.082 0.000 1.116 15 A HN 0.541 nan 8.150 nan 0.000 0.548 16 E N 0.135 120.403 120.200 0.113 0.000 2.446 16 E HA 0.497 4.846 4.350 -0.001 0.000 0.276 16 E C 0.139 176.803 176.600 0.107 0.000 0.969 16 E CA -0.227 56.249 56.400 0.126 0.000 0.800 16 E CB 0.414 30.222 29.700 0.180 0.000 1.341 16 E HN 0.543 nan 8.360 nan 0.000 0.460 17 C N -1.471 117.893 119.300 0.108 0.000 3.183 17 C HA 0.447 4.907 4.460 -0.001 0.000 0.285 17 C C 0.670 175.709 174.990 0.082 0.000 1.313 17 C CA 0.553 59.618 59.018 0.079 0.000 1.711 17 C CB -1.130 26.654 27.740 0.073 0.000 2.135 17 C HN 0.819 nan 8.230 nan 0.000 0.651 18 T N 0.071 114.701 114.554 0.126 0.000 6.412 18 T HA -0.183 4.167 4.350 -0.001 0.000 0.279 18 T C 1.249 176.010 174.700 0.101 0.000 2.177 18 T CA 1.445 63.624 62.100 0.132 0.000 3.599 18 T CB -2.047 66.848 68.868 0.044 0.000 1.259 18 T HN 0.920 nan 8.240 nan 0.000 1.146 19 G N -0.236 108.620 108.800 0.094 0.000 2.448 19 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 19 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 19 G C 1.712 176.665 174.900 0.087 0.000 1.127 19 G CA 1.371 46.518 45.100 0.080 0.000 0.766 19 G HN 0.706 nan 8.290 nan 0.000 0.552 20 C N 0.153 119.518 119.300 0.108 0.000 2.453 20 C HA 0.013 4.473 4.460 -0.001 0.000 0.277 20 C C 3.205 178.275 174.990 0.134 0.000 1.262 20 C CA 1.415 60.488 59.018 0.091 0.000 1.718 20 C CB -0.948 26.830 27.740 0.063 0.000 2.031 20 C HN 0.435 nan 8.230 nan 0.000 0.480 21 T N 0.826 115.496 114.554 0.193 0.000 2.665 21 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 21 T C 1.745 176.459 174.700 0.022 0.000 1.035 21 T CA 1.496 63.639 62.100 0.072 0.000 1.151 21 T CB -0.312 68.558 68.868 0.005 0.000 0.862 21 T HN 0.568 nan 8.240 nan 0.000 0.438 22 E N 1.043 121.265 120.200 0.037 0.000 2.085 22 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 22 E C 2.572 179.206 176.600 0.057 0.000 0.994 22 E CA 1.242 57.661 56.400 0.032 0.000 0.801 22 E CB -0.491 29.227 29.700 0.031 0.000 0.743 22 E HN 0.526 nan 8.360 nan 0.000 0.453 23 A N 1.706 124.571 122.820 0.074 0.000 1.883 23 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 23 A C 2.487 180.137 177.584 0.111 0.000 1.186 23 A CA 2.309 54.404 52.037 0.097 0.000 0.624 23 A CB -0.728 18.335 19.000 0.104 0.000 0.822 23 A HN 0.287 nan 8.150 nan 0.000 0.444 24 A N 0.702 123.598 122.820 0.127 0.000 1.892 24 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 24 A C 2.077 179.764 177.584 0.172 0.000 1.188 24 A CA 1.714 53.887 52.037 0.228 0.000 0.631 24 A CB -0.916 18.303 19.000 0.366 0.000 0.822 24 A HN 1.135 nan 8.150 nan 0.000 0.447 25 I N -3.881 116.750 120.570 0.103 0.000 3.334 25 I HA -0.020 4.150 4.170 -0.001 0.000 0.282 25 I C 1.229 177.391 176.117 0.074 0.000 1.313 25 I CA 0.588 61.934 61.300 0.078 0.000 1.396 25 I CB -0.144 37.877 38.000 0.036 0.000 1.054 25 I HN 0.001 nan 8.210 nan 0.000 0.495 26 R N 1.221 121.762 120.500 0.069 0.000 2.320 26 R HA 0.162 4.501 4.340 -0.001 0.000 0.211 26 R C 0.834 177.122 176.300 -0.019 0.000 0.931 26 R CA 0.092 56.219 56.100 0.046 0.000 1.071 26 R CB -1.072 29.268 30.300 0.067 0.000 1.025 26 R HN 0.355 nan 8.270 nan 0.000 0.495 27 T N 1.228 115.769 114.554 -0.023 0.000 2.940 27 T HA 0.180 4.530 4.350 -0.001 0.000 0.309 27 T C 1.418 175.906 174.700 -0.353 0.000 1.056 27 T CA -0.087 61.948 62.100 -0.108 0.000 1.137 27 T CB 0.437 69.290 68.868 -0.026 0.000 0.976 27 T HN 0.388 nan 8.240 nan 0.000 0.547 28 I N 1.188 121.492 120.570 -0.445 0.000 4.240 28 I HA 0.532 4.702 4.170 -0.001 0.000 0.331 28 I C 0.596 176.447 176.117 -0.443 0.000 1.381 28 I CA -0.353 60.425 61.300 -0.871 0.000 1.136 28 I CB 0.302 37.878 38.000 -0.708 0.000 1.137 28 I HN 0.385 nan 8.210 nan 0.000 0.411 29 K N 3.787 124.054 120.400 -0.221 0.000 2.842 29 K HA 0.479 4.798 4.320 -0.001 0.000 0.176 29 K C -2.697 173.870 176.600 -0.055 0.000 1.080 29 K CA -1.433 54.796 56.287 -0.095 0.000 0.954 29 K CB 1.034 33.493 32.500 -0.068 0.000 1.203 29 K HN 0.114 nan 8.250 nan 0.000 0.611 30 P HA 0.241 nan 4.420 nan 0.000 0.284 30 P C -0.657 176.627 177.300 -0.027 0.000 1.287 30 P CA -0.532 62.572 63.100 0.007 0.000 0.824 30 P CB 0.645 32.379 31.700 0.057 0.000 1.180 31 Y N -0.387 119.926 120.300 0.021 0.000 2.511 31 Y HA -0.044 4.505 4.550 -0.001 0.000 0.347 31 Y C 2.141 178.061 175.900 0.034 0.000 1.257 31 Y CA 0.204 58.320 58.100 0.027 0.000 1.469 31 Y CB -0.006 38.466 38.460 0.020 0.000 1.353 31 Y HN 0.210 nan 8.280 nan 0.000 0.617 32 I N 1.767 122.457 120.570 0.199 0.000 2.264 32 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 32 I C 1.977 178.161 176.117 0.112 0.000 1.111 32 I CA 1.828 63.209 61.300 0.135 0.000 1.382 32 I CB -0.547 37.521 38.000 0.112 0.000 1.060 32 I HN 0.830 nan 8.210 nan 0.000 0.418 33 D N 0.746 121.216 120.400 0.116 0.000 2.117 33 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 33 D C 2.054 178.393 176.300 0.065 0.000 0.982 33 D CA 1.482 55.524 54.000 0.069 0.000 0.828 33 D CB -0.964 39.861 40.800 0.042 0.000 0.967 33 D HN 0.392 nan 8.370 nan 0.000 0.464 34 A N 0.539 123.412 122.820 0.088 0.000 1.933 34 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 34 A C 2.280 179.899 177.584 0.058 0.000 1.175 34 A CA 1.397 53.476 52.037 0.071 0.000 0.628 34 A CB -0.896 18.159 19.000 0.092 0.000 0.814 34 A HN 0.268 nan 8.150 nan 0.000 0.444 35 L N 0.535 121.800 121.223 0.069 0.000 2.012 35 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 35 L C 2.293 179.193 176.870 0.050 0.000 1.073 35 L CA 2.410 57.283 54.840 0.055 0.000 0.748 35 L CB -0.404 41.697 42.059 0.069 0.000 0.891 35 L HN 0.612 nan 8.230 nan 0.000 0.431 36 I N -4.244 116.360 120.570 0.058 0.000 3.059 36 I HA -0.068 4.101 4.170 -0.001 0.000 0.270 36 I C 1.754 177.890 176.117 0.032 0.000 1.238 36 I CA 0.752 62.083 61.300 0.052 0.000 1.478 36 I CB -0.222 37.812 38.000 0.058 0.000 1.097 36 I HN 0.183 nan 8.210 nan 0.000 0.455 37 L N 0.613 121.853 121.223 0.028 0.000 2.253 37 L HA 0.111 4.451 4.340 -0.001 0.000 0.205 37 L C 1.618 178.495 176.870 0.011 0.000 1.078 37 L CA 0.742 55.593 54.840 0.018 0.000 0.805 37 L CB -0.309 41.761 42.059 0.018 0.000 0.963 37 L HN 0.217 nan 8.230 nan 0.000 0.459 38 D N -1.646 118.763 120.400 0.014 0.000 2.514 38 D HA 0.014 4.654 4.640 -0.001 0.000 0.249 38 D C 1.908 178.209 176.300 0.002 0.000 1.036 38 D CA 0.916 54.921 54.000 0.009 0.000 0.911 38 D CB 0.444 41.253 40.800 0.015 0.000 1.145 38 D HN 0.076 nan 8.370 nan 0.000 0.495 39 T N 0.977 115.533 114.554 0.003 0.000 3.045 39 T HA 0.235 4.585 4.350 -0.001 0.000 0.239 39 T C 1.233 175.924 174.700 -0.015 0.000 1.008 39 T CA 0.164 62.260 62.100 -0.007 0.000 1.143 39 T CB 0.695 69.558 68.868 -0.008 0.000 0.894 39 T HN 0.163 nan 8.240 nan 0.000 0.451 40 I N -1.703 118.866 120.570 -0.002 0.000 3.108 40 I HA 0.773 4.943 4.170 -0.001 0.000 0.312 40 I C -0.749 175.375 176.117 0.011 0.000 1.095 40 I CA -1.124 60.179 61.300 0.005 0.000 1.000 40 I CB 2.404 40.421 38.000 0.030 0.000 1.229 40 I HN -0.190 nan 8.210 nan 0.000 0.454 41 S N 3.207 118.918 115.700 0.018 0.000 2.528 41 S HA 0.428 4.897 4.470 -0.001 0.000 0.303 41 S C -0.649 174.007 174.600 0.093 0.000 1.123 41 S CA -0.556 57.661 58.200 0.028 0.000 1.138 41 S CB 0.238 63.424 63.200 -0.022 0.000 0.984 41 S HN 0.522 nan 8.310 nan 0.000 0.474 42 L N 5.315 126.601 121.223 0.105 0.000 2.454 42 L HA 0.375 4.715 4.340 -0.001 0.000 0.284 42 L C 0.380 177.330 176.870 0.133 0.000 1.139 42 L CA 0.627 55.558 54.840 0.152 0.000 0.911 42 L CB 0.259 42.404 42.059 0.142 0.000 1.262 42 L HN 0.559 nan 8.230 nan 0.000 0.453 43 D N 3.648 124.149 120.400 0.170 0.000 2.360 43 D HA 0.041 4.681 4.640 -0.001 0.000 0.210 43 D C -0.824 175.615 176.300 0.231 0.000 1.047 43 D CA 0.711 54.804 54.000 0.156 0.000 0.854 43 D CB 0.251 41.130 40.800 0.132 0.000 0.936 43 D HN 0.462 nan 8.370 nan 0.000 0.514 44 Y N 0.599 120.958 120.300 0.098 0.000 2.390 44 Y HA 0.318 4.867 4.550 -0.001 0.000 0.324 44 Y C -1.715 174.269 175.900 0.140 0.000 1.151 44 Y CA -0.606 57.551 58.100 0.096 0.000 1.053 44 Y CB 1.396 39.906 38.460 0.083 0.000 1.277 44 Y HN -0.362 nan 8.280 nan 0.000 0.432 45 Q N 5.334 124.935 119.800 -0.331 0.000 2.605 45 Q HA 0.165 4.505 4.340 -0.001 0.000 0.228 45 Q C -0.447 175.316 176.000 -0.395 0.000 0.805 45 Q CA -0.142 55.502 55.803 -0.265 0.000 0.894 45 Q CB 1.700 30.303 28.738 -0.225 0.000 1.469 45 Q HN 1.076 nan 8.270 nan 0.000 0.445 46 E N 0.231 120.191 120.200 -0.400 0.000 2.153 46 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 46 E C 0.942 177.336 176.600 -0.344 0.000 0.988 46 E CA 1.820 57.979 56.400 -0.402 0.000 0.811 46 E CB 0.467 29.991 29.700 -0.293 0.000 0.746 46 E HN 0.563 nan 8.360 nan 0.000 0.466 47 T N 0.992 115.308 114.554 -0.396 0.000 2.915 47 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 47 T C 1.918 176.484 174.700 -0.223 0.000 1.071 47 T CA 1.215 63.118 62.100 -0.328 0.000 1.132 47 T CB -0.082 68.585 68.868 -0.335 0.000 0.878 47 T HN 0.356 nan 8.240 nan 0.000 0.479 48 I N -1.887 118.554 120.570 -0.215 0.000 4.439 48 I HA 0.405 4.575 4.170 -0.001 0.000 0.331 48 I C 0.518 176.557 176.117 -0.130 0.000 1.345 48 I CA -0.707 60.501 61.300 -0.154 0.000 1.193 48 I CB -0.092 37.824 38.000 -0.141 0.000 1.221 48 I HN 0.071 nan 8.210 nan 0.000 0.429 49 M N 1.141 120.645 119.600 -0.160 0.000 2.243 49 M HA 0.564 5.044 4.480 -0.001 0.000 0.341 49 M C 1.187 177.434 176.300 -0.088 0.000 1.130 49 M CA 0.583 55.808 55.300 -0.125 0.000 1.162 49 M CB 1.326 33.824 32.600 -0.170 0.000 1.497 49 M HN 0.070 nan 8.290 nan 0.000 0.456 50 A N 3.306 126.094 122.820 -0.053 0.000 1.873 50 A HA 0.266 4.585 4.320 -0.001 0.000 0.215 50 A C 1.367 178.935 177.584 -0.026 0.000 1.186 50 A CA 1.222 53.238 52.037 -0.035 0.000 0.616 50 A CB -0.919 18.069 19.000 -0.020 0.000 0.823 50 A HN 1.042 nan 8.150 nan 0.000 0.442 51 A N -0.730 122.082 122.820 -0.014 0.000 2.466 51 A HA 0.548 4.868 4.320 -0.001 0.000 0.238 51 A C 0.413 177.995 177.584 -0.003 0.000 1.074 51 A CA 0.403 52.444 52.037 0.006 0.000 0.774 51 A CB -0.140 18.881 19.000 0.036 0.000 1.015 51 A HN 1.552 nan 8.150 nan 0.000 0.498 52 A N 0.398 123.224 122.820 0.010 0.000 2.486 52 A HA 0.883 5.202 4.320 -0.001 0.000 0.289 52 A C 0.992 178.596 177.584 0.034 0.000 1.176 52 A CA 0.241 52.285 52.037 0.011 0.000 0.757 52 A CB 0.308 19.305 19.000 -0.005 0.000 1.337 52 A HN 2.814 nan 8.150 nan 0.000 0.423 53 G N 0.160 108.983 108.800 0.038 0.000 2.652 53 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.318 53 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.318 53 G C 0.774 175.711 174.900 0.061 0.000 1.295 53 G CA 1.097 46.222 45.100 0.042 0.000 0.999 53 G HN 0.943 nan 8.290 nan 0.000 0.548 54 E N 0.366 120.593 120.200 0.045 0.000 2.097 54 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 54 E C 3.032 179.668 176.600 0.060 0.000 1.000 54 E CA 1.509 57.938 56.400 0.048 0.000 0.804 54 E CB -0.324 29.393 29.700 0.029 0.000 0.740 54 E HN 0.705 nan 8.360 nan 0.000 0.454 55 A N 1.516 124.369 122.820 0.055 0.000 1.902 55 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 55 A C 2.413 180.053 177.584 0.093 0.000 1.181 55 A CA 1.770 53.844 52.037 0.062 0.000 0.623 55 A CB -0.649 18.378 19.000 0.044 0.000 0.818 55 A HN 0.305 nan 8.150 nan 0.000 0.443 56 A N -0.625 122.260 122.820 0.110 0.000 1.902 56 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 56 A C 2.026 179.775 177.584 0.275 0.000 1.181 56 A CA 1.740 53.892 52.037 0.191 0.000 0.623 56 A CB -0.531 18.568 19.000 0.164 0.000 0.818 56 A HN 0.648 nan 8.150 nan 0.000 0.443 57 E N -0.325 119.985 120.200 0.184 0.000 2.153 57 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 57 E C 2.103 178.762 176.600 0.097 0.000 0.988 57 E CA 0.879 57.355 56.400 0.128 0.000 0.811 57 E CB -0.180 29.586 29.700 0.109 0.000 0.746 57 E HN 0.578 nan 8.360 nan 0.000 0.466 58 A N 0.954 123.837 122.820 0.105 0.000 1.929 58 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 58 A C 2.335 179.997 177.584 0.130 0.000 1.176 58 A CA 1.358 53.464 52.037 0.116 0.000 0.628 58 A CB -0.505 18.548 19.000 0.089 0.000 0.816 58 A HN 0.363 nan 8.150 nan 0.000 0.444 59 A N -0.223 122.676 122.820 0.133 0.000 1.908 59 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 59 A C 2.131 179.782 177.584 0.112 0.000 1.181 59 A CA 1.810 53.932 52.037 0.142 0.000 0.627 59 A CB -0.643 18.473 19.000 0.194 0.000 0.818 59 A HN 0.667 nan 8.150 nan 0.000 0.445 60 L N -0.797 120.460 121.223 0.057 0.000 1.994 60 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 60 L C 2.380 179.169 176.870 -0.136 0.000 1.071 60 L CA 2.937 57.648 54.840 -0.216 0.000 0.745 60 L CB -0.951 40.729 42.059 -0.631 0.000 0.892 60 L HN 0.634 nan 8.230 nan 0.000 0.431 61 H N -0.748 118.246 119.070 -0.127 0.000 2.352 61 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 61 H C 2.204 177.493 175.328 -0.065 0.000 1.097 61 H CA 2.351 58.341 56.048 -0.096 0.000 1.311 61 H CB -0.050 29.680 29.762 -0.054 0.000 1.377 61 H HN 0.536 nan 8.280 nan 0.000 0.504 62 Q N -0.362 119.380 119.800 -0.097 0.000 2.084 62 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 62 Q C 2.584 178.515 176.000 -0.114 0.000 0.978 62 Q CA 1.384 57.119 55.803 -0.114 0.000 0.844 62 Q CB -0.171 28.568 28.738 0.002 0.000 0.898 62 Q HN 0.631 nan 8.270 nan 0.000 0.426 63 A N 0.864 123.626 122.820 -0.097 0.000 1.873 63 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 63 A C 2.059 179.520 177.584 -0.206 0.000 1.186 63 A CA 1.057 53.035 52.037 -0.097 0.000 0.616 63 A CB -0.707 18.241 19.000 -0.085 0.000 0.823 63 A HN 0.296 nan 8.150 nan 0.000 0.442 64 L N -0.398 120.617 121.223 -0.346 0.000 2.191 64 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 64 L C 1.850 178.666 176.870 -0.089 0.000 1.103 64 L CA 1.055 55.661 54.840 -0.389 0.000 0.769 64 L CB -0.463 41.402 42.059 -0.324 0.000 0.908 64 L HN 0.364 nan 8.230 nan 0.000 0.438 65 E N 0.357 120.457 120.200 -0.166 0.000 2.479 65 E HA 0.108 4.458 4.350 -0.001 0.000 0.193 65 E C 1.057 177.637 176.600 -0.035 0.000 1.049 65 E CA 0.106 56.432 56.400 -0.123 0.000 0.870 65 E CB 0.022 29.558 29.700 -0.274 0.000 0.944 65 E HN 0.306 nan 8.360 nan 0.000 0.492 66 G N 1.695 110.503 108.800 0.013 0.000 2.321 66 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.237 66 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.237 66 G C 0.754 175.691 174.900 0.063 0.000 1.282 66 G CA -0.160 44.976 45.100 0.059 0.000 0.886 66 G HN -0.045 nan 8.290 nan 0.000 0.528 67 K N 0.700 121.123 120.400 0.038 0.000 2.211 67 K HA -0.028 4.292 4.320 -0.001 0.000 0.203 67 K C 1.688 178.285 176.600 -0.006 0.000 1.050 67 K CA 1.163 57.456 56.287 0.010 0.000 0.945 67 K CB 0.263 32.761 32.500 -0.003 0.000 0.732 67 K HN 0.529 nan 8.250 nan 0.000 0.451 68 D N 0.021 120.425 120.400 0.006 0.000 2.339 68 D HA 0.098 4.738 4.640 -0.001 0.000 0.217 68 D C 0.709 177.022 176.300 0.020 0.000 1.050 68 D CA 0.683 54.663 54.000 -0.033 0.000 0.856 68 D CB 0.233 40.942 40.800 -0.151 0.000 0.922 68 D HN 0.250 nan 8.370 nan 0.000 0.518 69 G N 1.414 110.243 108.800 0.048 0.000 2.804 69 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.230 69 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.230 69 G C -0.640 174.332 174.900 0.120 0.000 1.386 69 G CA -0.075 45.032 45.100 0.011 0.000 0.875 69 G HN 0.340 nan 8.290 nan 0.000 0.557 70 Y N -3.596 116.674 120.300 -0.051 0.000 2.638 70 Y HA 0.753 5.303 4.550 -0.000 0.000 0.335 70 Y C -0.921 174.914 175.900 -0.108 0.000 1.155 70 Y CA -2.210 55.905 58.100 0.025 0.000 1.046 70 Y CB 0.690 39.184 38.460 0.057 0.000 1.303 70 Y HN 0.733 nan 8.280 nan 0.000 0.460 71 Y N 1.888 122.295 120.300 0.178 0.000 2.361 71 Y HA 0.584 5.134 4.550 -0.001 0.000 0.332 71 Y C -0.597 175.448 175.900 0.242 0.000 1.101 71 Y CA -0.922 57.242 58.100 0.108 0.000 1.137 71 Y CB 1.886 40.383 38.460 0.061 0.000 1.207 71 Y HN 0.677 nan 8.280 nan 0.000 0.463 72 L N 3.704 125.106 121.223 0.297 0.000 2.296 72 L HA 0.669 5.008 4.340 -0.001 0.000 0.286 72 L C -1.211 175.721 176.870 0.104 0.000 1.023 72 L CA -0.557 54.427 54.840 0.240 0.000 0.812 72 L CB 1.073 43.265 42.059 0.221 0.000 1.223 72 L HN 0.422 nan 8.230 nan 0.000 0.421 73 V N 6.018 125.939 119.914 0.011 0.000 2.398 73 V HA 0.507 4.627 4.120 -0.001 0.000 0.286 73 V C -0.417 175.482 176.094 -0.325 0.000 1.026 73 V CA -0.618 61.537 62.300 -0.241 0.000 0.868 73 V CB 1.790 33.277 31.823 -0.560 0.000 0.982 73 V HN 0.527 nan 8.190 nan 0.000 0.443 74 V N 4.645 124.396 119.914 -0.272 0.000 2.417 74 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 74 V C -0.135 175.818 176.094 -0.234 0.000 1.024 74 V CA -0.595 61.591 62.300 -0.190 0.000 0.861 74 V CB 1.708 33.486 31.823 -0.075 0.000 0.985 74 V HN 0.947 nan 8.190 nan 0.000 0.436 75 E N 3.264 123.364 120.200 -0.166 0.000 2.187 75 E HA 0.643 4.993 4.350 -0.001 0.000 0.268 75 E C 0.006 176.626 176.600 0.033 0.000 0.896 75 E CA 0.183 56.544 56.400 -0.066 0.000 0.766 75 E CB 1.782 31.502 29.700 0.033 0.000 1.142 75 E HN 1.139 nan 8.360 nan 0.000 0.408 76 G N 1.954 110.783 108.800 0.050 0.000 2.690 76 G HA2 0.022 3.982 3.960 -0.001 0.000 0.686 76 G HA3 0.022 3.982 3.960 -0.001 0.000 0.686 76 G C 0.064 174.999 174.900 0.059 0.000 1.277 76 G CA -0.625 44.524 45.100 0.081 0.000 0.799 76 G HN 0.776 nan 8.290 nan 0.000 0.613 77 G N -1.101 107.739 108.800 0.068 0.000 2.557 77 G HA2 0.683 4.643 3.960 -0.001 0.000 0.292 77 G HA3 0.683 4.643 3.960 -0.001 0.000 0.292 77 G C -0.077 174.857 174.900 0.057 0.000 1.237 77 G CA -0.953 44.182 45.100 0.057 0.000 0.978 77 G HN 1.066 nan 8.290 nan 0.000 0.498 78 L N 1.817 123.067 121.223 0.045 0.000 2.294 78 L HA 0.323 4.662 4.340 -0.001 0.000 0.283 78 L C -2.105 174.782 176.870 0.028 0.000 1.015 78 L CA -1.853 53.011 54.840 0.041 0.000 0.831 78 L CB 2.404 44.482 42.059 0.032 0.000 1.217 78 L HN 0.322 nan 8.230 nan 0.000 0.420 79 P HA 0.094 nan 4.420 nan 0.000 0.281 79 P C 0.479 177.757 177.300 -0.036 0.000 1.286 79 P CA -0.250 62.858 63.100 0.012 0.000 0.772 79 P CB 1.155 32.905 31.700 0.083 0.000 0.862 80 T N 0.725 115.224 114.554 -0.091 0.000 3.040 80 T HA 0.153 4.502 4.350 -0.001 0.000 0.250 80 T C 0.987 175.576 174.700 -0.185 0.000 1.058 80 T CA -0.172 61.867 62.100 -0.101 0.000 0.988 80 T CB -0.162 68.664 68.868 -0.068 0.000 0.993 80 T HN 0.256 nan 8.240 nan 0.000 0.519 81 I N 2.344 122.710 120.570 -0.341 0.000 2.836 81 I HA 0.077 4.246 4.170 -0.001 0.000 0.285 81 I C -0.426 175.411 176.117 -0.467 0.000 1.174 81 I CA 0.403 61.403 61.300 -0.501 0.000 1.405 81 I CB 0.239 37.706 38.000 -0.889 0.000 1.385 81 I HN 0.214 nan 8.210 nan 0.000 0.594 82 D N 5.670 125.887 120.400 -0.304 0.000 2.697 82 D HA -0.184 4.456 4.640 -0.001 0.000 0.235 82 D C 0.766 177.037 176.300 -0.048 0.000 1.167 82 D CA 1.384 55.316 54.000 -0.113 0.000 0.656 82 D CB -1.403 39.409 40.800 0.020 0.000 1.025 82 D HN 1.090 nan 8.370 nan 0.000 0.419 83 G N -0.767 108.000 108.800 -0.055 0.000 2.283 83 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.280 83 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.280 83 G C 1.255 176.156 174.900 0.000 0.000 1.029 83 G CA 1.057 46.146 45.100 -0.018 0.000 0.840 83 G HN 1.672 nan 8.290 nan 0.000 0.505 84 G N -1.627 107.157 108.800 -0.027 0.000 2.159 84 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.256 84 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.256 84 G C 0.923 175.872 174.900 0.082 0.000 0.977 84 G CA 1.183 46.290 45.100 0.013 0.000 0.652 84 G HN 0.918 nan 8.290 nan 0.000 0.531 85 Q N -1.414 118.458 119.800 0.119 0.000 2.488 85 Q HA 0.020 4.359 4.340 -0.001 0.000 0.211 85 Q C 1.722 177.929 176.000 0.345 0.000 0.967 85 Q CA 0.901 56.827 55.803 0.205 0.000 0.926 85 Q CB -0.042 28.815 28.738 0.198 0.000 0.992 85 Q HN 0.752 nan 8.270 nan 0.000 0.506 86 W N 0.289 121.598 121.300 0.015 0.000 3.047 86 W HA 0.224 4.883 4.660 -0.000 0.000 0.250 86 W C 0.713 177.242 176.519 0.017 0.000 1.314 86 W CA 0.057 57.409 57.345 0.011 0.000 1.540 86 W CB 0.253 29.718 29.460 0.007 0.000 1.127 86 W HN -0.110 nan 8.180 nan 0.000 0.679 87 G N 0.758 109.698 108.800 0.233 0.000 2.805 87 G HA2 0.588 4.547 3.960 -0.001 0.000 0.283 87 G HA3 0.588 4.547 3.960 -0.001 0.000 0.283 87 G C -0.895 174.081 174.900 0.127 0.000 1.508 87 G CA -0.582 44.610 45.100 0.153 0.000 1.042 87 G HN -0.242 nan 8.290 nan 0.000 0.543 88 M N 1.963 121.627 119.600 0.106 0.000 2.457 88 M HA 0.524 5.004 4.480 -0.001 0.000 0.300 88 M C -1.088 175.266 176.300 0.090 0.000 1.141 88 M CA -0.950 54.407 55.300 0.095 0.000 0.901 88 M CB 2.648 35.288 32.600 0.067 0.000 1.687 88 M HN 0.160 nan 8.290 nan 0.000 0.449 89 V N 1.365 121.345 119.914 0.111 0.000 2.638 89 V HA 0.616 4.736 4.120 -0.001 0.000 0.306 89 V C 0.556 176.713 176.094 0.106 0.000 1.052 89 V CA -0.334 62.037 62.300 0.119 0.000 0.885 89 V CB 1.622 33.547 31.823 0.171 0.000 0.999 89 V HN 1.114 nan 8.190 nan 0.000 0.424 90 A N 3.474 126.326 122.820 0.052 0.000 2.798 90 A HA 0.013 4.333 4.320 -0.001 0.000 0.282 90 A C 1.753 179.167 177.584 -0.284 0.000 1.464 90 A CA 1.551 53.577 52.037 -0.018 0.000 0.844 90 A CB -1.572 17.499 19.000 0.117 0.000 1.006 90 A HN 2.797 nan 8.150 nan 0.000 0.577 91 G N -2.690 105.977 108.800 -0.221 0.000 2.157 91 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.248 91 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.248 91 G C -0.150 174.555 174.900 -0.326 0.000 0.979 91 G CA 0.625 45.553 45.100 -0.287 0.000 0.650 91 G HN 1.674 nan 8.290 nan 0.000 0.529 92 H N 0.328 119.419 119.070 0.035 0.000 2.489 92 H HA 0.413 4.968 4.556 -0.000 0.000 0.343 92 H C -2.555 172.801 175.328 0.045 0.000 1.086 92 H CA -2.133 53.935 56.048 0.034 0.000 1.198 92 H CB 1.755 31.532 29.762 0.025 0.000 1.490 92 H HN 0.041 nan 8.280 nan 0.000 0.504 93 P HA 0.001 nan 4.420 nan 0.000 0.264 93 P C 1.041 178.410 177.300 0.115 0.000 1.183 93 P CA 0.220 63.391 63.100 0.118 0.000 0.763 93 P CB 0.757 32.510 31.700 0.090 0.000 0.807 94 M N 2.958 122.622 119.600 0.107 0.000 2.082 94 M HA -0.204 4.276 4.480 -0.001 0.000 0.258 94 M C 1.991 178.334 176.300 0.072 0.000 1.069 94 M CA 2.014 57.373 55.300 0.099 0.000 1.102 94 M CB -0.646 32.016 32.600 0.103 0.000 1.336 94 M HN 0.393 nan 8.290 nan 0.000 0.404 95 I N 0.321 120.926 120.570 0.058 0.000 2.264 95 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 95 I C 2.111 178.248 176.117 0.033 0.000 1.111 95 I CA 1.672 62.995 61.300 0.039 0.000 1.382 95 I CB -0.054 37.962 38.000 0.026 0.000 1.060 95 I HN 0.335 nan 8.210 nan 0.000 0.418 96 E N -0.191 120.031 120.200 0.038 0.000 2.051 96 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 96 E C 2.039 178.640 176.600 0.002 0.000 0.991 96 E CA 2.024 58.437 56.400 0.023 0.000 0.799 96 E CB -0.157 29.564 29.700 0.035 0.000 0.748 96 E HN 0.519 nan 8.360 nan 0.000 0.449 97 T N 0.327 114.886 114.554 0.008 0.000 2.821 97 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 97 T C 1.999 176.697 174.700 -0.003 0.000 1.046 97 T CA 1.504 63.592 62.100 -0.020 0.000 1.139 97 T CB -0.292 68.574 68.868 -0.003 0.000 0.871 97 T HN 0.145 nan 8.240 nan 0.000 0.454 98 T N 1.573 116.140 114.554 0.023 0.000 2.777 98 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 98 T C 1.987 176.703 174.700 0.026 0.000 1.040 98 T CA 0.998 63.117 62.100 0.030 0.000 1.141 98 T CB -0.146 68.745 68.868 0.038 0.000 0.868 98 T HN 0.328 nan 8.240 nan 0.000 0.444 99 K N 0.826 121.238 120.400 0.019 0.000 2.034 99 K HA -0.213 4.106 4.320 -0.001 0.000 0.214 99 K C 2.358 178.968 176.600 0.017 0.000 1.051 99 K CA 1.643 57.939 56.287 0.015 0.000 0.931 99 K CB -0.058 32.449 32.500 0.010 0.000 0.715 99 K HN 0.031 nan 8.250 nan 0.000 0.446 100 K N -0.080 120.324 120.400 0.008 0.000 1.991 100 K HA -0.120 4.199 4.320 -0.001 0.000 0.212 100 K C 1.896 178.522 176.600 0.043 0.000 1.049 100 K CA 1.710 58.002 56.287 0.008 0.000 0.932 100 K CB -0.455 32.030 32.500 -0.024 0.000 0.717 100 K HN 0.269 nan 8.250 nan 0.000 0.441 101 A N 0.408 123.252 122.820 0.040 0.000 1.940 101 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 101 A C 2.278 179.985 177.584 0.205 0.000 1.176 101 A CA 2.207 54.307 52.037 0.105 0.000 0.631 101 A CB -0.944 18.076 19.000 0.034 0.000 0.814 101 A HN 0.387 nan 8.150 nan 0.000 0.446 102 A N -0.487 122.395 122.820 0.104 0.000 1.968 102 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 102 A C 2.421 180.020 177.584 0.025 0.000 1.169 102 A CA 1.585 53.661 52.037 0.064 0.000 0.638 102 A CB -0.811 18.210 19.000 0.034 0.000 0.812 102 A HN 1.017 nan 8.150 nan 0.000 0.446 103 A N -0.138 122.701 122.820 0.032 0.000 1.933 103 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 103 A C 1.965 179.537 177.584 -0.021 0.000 1.175 103 A CA 1.748 53.788 52.037 0.006 0.000 0.628 103 A CB -0.242 18.766 19.000 0.014 0.000 0.814 103 A HN 0.483 nan 8.150 nan 0.000 0.444 104 K N -0.944 119.452 120.400 -0.006 0.000 2.374 104 K HA 0.396 4.716 4.320 -0.001 0.000 0.202 104 K C 0.352 176.733 176.600 -0.364 0.000 1.040 104 K CA 0.250 56.483 56.287 -0.090 0.000 1.085 104 K CB 0.564 33.081 32.500 0.027 0.000 0.873 104 K HN 0.399 nan 8.250 nan 0.000 0.539 105 A N 1.594 124.188 122.820 -0.377 0.000 2.407 105 A HA 0.084 4.403 4.320 -0.001 0.000 0.248 105 A C 0.812 178.082 177.584 -0.523 0.000 1.082 105 A CA -0.019 51.615 52.037 -0.671 0.000 0.785 105 A CB 0.445 19.304 19.000 -0.236 0.000 1.020 105 A HN 0.157 nan 8.150 nan 0.000 0.489 106 K N 0.751 120.733 120.400 -0.697 0.000 2.217 106 K HA 0.097 4.416 4.320 -0.001 0.000 0.202 106 K C 0.861 177.211 176.600 -0.416 0.000 1.051 106 K CA 1.114 57.017 56.287 -0.641 0.000 0.952 106 K CB 0.060 31.889 32.500 -1.118 0.000 0.736 106 K HN 0.869 nan 8.250 nan 0.000 0.453 107 G N 0.285 108.897 108.800 -0.314 0.000 2.632 107 G HA2 0.517 4.476 3.960 -0.001 0.000 0.292 107 G HA3 0.517 4.476 3.960 -0.001 0.000 0.292 107 G C -1.746 173.180 174.900 0.043 0.000 1.465 107 G CA -0.855 44.232 45.100 -0.021 0.000 0.824 107 G HN 0.003 nan 8.290 nan 0.000 0.509 108 I N 0.910 121.510 120.570 0.050 0.000 2.468 108 I HA 0.410 4.580 4.170 -0.001 0.000 0.285 108 I C -0.596 175.542 176.117 0.035 0.000 1.039 108 I CA -0.566 60.759 61.300 0.042 0.000 1.074 108 I CB 2.111 40.118 38.000 0.013 0.000 1.228 108 I HN 0.227 nan 8.210 nan 0.000 0.436 109 I N 5.297 125.887 120.570 0.032 0.000 2.339 109 I HA 0.280 4.450 4.170 -0.001 0.000 0.290 109 I C -0.407 175.687 176.117 -0.038 0.000 0.994 109 I CA -0.434 60.877 61.300 0.019 0.000 1.191 109 I CB 1.400 39.434 38.000 0.057 0.000 1.343 109 I HN 0.569 nan 8.210 nan 0.000 0.458 110 C N 7.365 126.627 119.300 -0.062 0.000 2.227 110 C HA 0.329 4.789 4.460 -0.001 0.000 0.333 110 C C 0.663 175.577 174.990 -0.126 0.000 1.145 110 C CA -0.667 58.279 59.018 -0.119 0.000 1.643 110 C CB -0.975 26.675 27.740 -0.150 0.000 2.185 110 C HN 0.589 nan 8.230 nan 0.000 0.497 111 I N 4.679 125.133 120.570 -0.193 0.000 2.436 111 I HA 0.515 4.685 4.170 -0.001 0.000 0.289 111 I C 0.715 176.743 176.117 -0.149 0.000 1.083 111 I CA 1.562 62.721 61.300 -0.236 0.000 1.372 111 I CB -0.162 37.439 38.000 -0.664 0.000 1.408 111 I HN 0.931 nan 8.210 nan 0.000 0.516 112 G N 4.092 112.847 108.800 -0.075 0.000 2.662 112 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.686 112 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.686 112 G C 0.179 175.076 174.900 -0.006 0.000 1.271 112 G CA -0.224 44.876 45.100 -0.001 0.000 0.816 112 G HN 0.595 nan 8.290 nan 0.000 0.608 113 T N 0.131 114.755 114.554 0.116 0.000 2.915 113 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 113 T C 2.557 177.373 174.700 0.194 0.000 1.071 113 T CA 2.178 64.402 62.100 0.208 0.000 1.132 113 T CB -0.330 68.804 68.868 0.443 0.000 0.878 113 T HN 0.707 nan 8.240 nan 0.000 0.479 114 C N 1.898 121.308 119.300 0.183 0.000 2.436 114 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 114 C C 3.241 178.266 174.990 0.057 0.000 1.241 114 C CA 1.297 60.404 59.018 0.149 0.000 1.721 114 C CB -1.245 26.578 27.740 0.138 0.000 2.043 114 C HN 0.738 nan 8.230 nan 0.000 0.472 115 S N 1.931 117.627 115.700 -0.007 0.000 2.355 115 S HA -0.056 4.414 4.470 -0.001 0.000 0.222 115 S C 2.068 176.585 174.600 -0.138 0.000 1.031 115 S CA 1.317 59.484 58.200 -0.056 0.000 0.993 115 S CB -0.827 62.325 63.200 -0.079 0.000 0.859 115 S HN 0.626 nan 8.310 nan 0.000 0.453 116 A N 1.029 123.673 122.820 -0.292 0.000 1.873 116 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 116 A C 1.846 179.097 177.584 -0.554 0.000 1.193 116 A CA 1.921 53.559 52.037 -0.665 0.000 0.629 116 A CB -0.827 17.404 19.000 -1.282 0.000 0.826 116 A HN 0.718 nan 8.150 nan 0.000 0.447 117 Y N -3.756 116.587 120.300 0.072 0.000 2.476 117 Y HA 0.443 4.993 4.550 -0.001 0.000 0.261 117 Y C 1.749 177.705 175.900 0.094 0.000 1.077 117 Y CA -0.121 58.029 58.100 0.083 0.000 1.240 117 Y CB 0.450 38.975 38.460 0.109 0.000 1.317 117 Y HN 0.514 nan 8.280 nan 0.000 0.540 118 G N -0.723 108.198 108.800 0.200 0.000 2.796 118 G HA2 0.139 4.099 3.960 -0.001 0.000 0.198 118 G HA3 0.139 4.099 3.960 -0.001 0.000 0.198 118 G C 0.924 175.924 174.900 0.167 0.000 1.062 118 G CA 0.089 45.280 45.100 0.152 0.000 0.752 118 G HN 1.016 nan 8.290 nan 0.000 0.487 119 G N -1.046 107.919 108.800 0.276 0.000 2.598 119 G HA2 0.009 3.968 3.960 -0.001 0.000 0.244 119 G HA3 0.009 3.968 3.960 -0.001 0.000 0.244 119 G C 1.274 176.252 174.900 0.131 0.000 1.302 119 G CA 1.737 47.053 45.100 0.359 0.000 0.903 119 G HN 1.681 nan 8.290 nan 0.000 0.575 120 V N 1.650 121.504 119.914 -0.101 0.000 2.332 120 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 120 V C 3.031 178.853 176.094 -0.452 0.000 1.055 120 V CA 3.325 65.138 62.300 -0.812 0.000 1.038 120 V CB -0.553 30.778 31.823 -0.820 0.000 0.651 120 V HN 0.902 nan 8.190 nan 0.000 0.450 121 Q N 0.195 119.879 119.800 -0.194 0.000 2.364 121 Q HA -0.262 4.077 4.340 -0.001 0.000 0.207 121 Q C 2.039 178.000 176.000 -0.066 0.000 0.970 121 Q CA 1.940 57.682 55.803 -0.102 0.000 0.888 121 Q CB -0.521 28.203 28.738 -0.023 0.000 0.951 121 Q HN 0.693 nan 8.270 nan 0.000 0.469 122 K N 0.852 121.221 120.400 -0.051 0.000 2.365 122 K HA 0.176 4.496 4.320 -0.001 0.000 0.197 122 K C 0.427 177.012 176.600 -0.024 0.000 1.042 122 K CA 0.460 56.742 56.287 -0.009 0.000 0.987 122 K CB 0.141 32.670 32.500 0.049 0.000 0.779 122 K HN 0.215 nan 8.250 nan 0.000 0.484 123 A N 2.229 124.997 122.820 -0.087 0.000 2.520 123 A HA 0.021 4.341 4.320 -0.001 0.000 0.235 123 A C -0.563 176.991 177.584 -0.051 0.000 1.065 123 A CA 0.109 52.103 52.037 -0.070 0.000 0.764 123 A CB 0.067 18.961 19.000 -0.176 0.000 1.002 123 A HN 0.334 nan 8.150 nan 0.000 0.502 124 K N 2.074 122.460 120.400 -0.024 0.000 2.527 124 K HA 0.132 4.452 4.320 -0.001 0.000 0.278 124 K C -1.631 174.955 176.600 -0.024 0.000 0.981 124 K CA -0.406 55.870 56.287 -0.019 0.000 1.009 124 K CB 0.275 32.768 32.500 -0.011 0.000 0.895 124 K HN 0.559 nan 8.250 nan 0.000 0.493 125 P HA 0.012 nan 4.420 nan 0.000 0.249 125 P C -0.852 176.443 177.300 -0.009 0.000 1.544 125 P CA -0.134 62.962 63.100 -0.008 0.000 0.932 125 P CB -0.013 31.687 31.700 0.000 0.000 1.524 126 N N 1.606 120.297 118.700 -0.015 0.000 2.669 126 N HA -0.134 4.605 4.740 -0.001 0.000 0.266 126 N C -1.429 174.075 175.510 -0.011 0.000 1.024 126 N CA 0.375 53.415 53.050 -0.017 0.000 0.766 126 N CB -0.601 37.873 38.487 -0.021 0.000 0.898 126 N HN 0.176 nan 8.380 nan 0.000 0.548 127 P HA -0.104 nan 4.420 nan 0.000 0.218 127 P C 1.099 178.402 177.300 0.006 0.000 1.149 127 P CA 1.608 64.757 63.100 0.081 0.000 0.817 127 P CB -0.184 31.627 31.700 0.185 0.000 0.785 128 S N -2.019 113.691 115.700 0.017 0.000 2.575 128 S HA 0.048 4.518 4.470 -0.001 0.000 0.215 128 S C 0.749 175.207 174.600 -0.235 0.000 0.966 128 S CA -0.287 57.826 58.200 -0.145 0.000 0.911 128 S CB -0.942 62.353 63.200 0.157 0.000 0.780 128 S HN 0.122 nan 8.310 nan 0.000 0.514 129 Q N 0.566 120.270 119.800 -0.160 0.000 2.439 129 Q HA -0.178 4.162 4.340 -0.001 0.000 0.325 129 Q C 0.129 176.083 176.000 -0.077 0.000 1.372 129 Q CA 0.347 56.077 55.803 -0.122 0.000 0.909 129 Q CB -2.127 26.511 28.738 -0.167 0.000 1.167 129 Q HN 0.823 nan 8.270 nan 0.000 0.418 130 A N 1.161 123.960 122.820 -0.036 0.000 2.388 130 A HA 0.542 4.862 4.320 -0.001 0.000 0.257 130 A C 0.203 177.793 177.584 0.011 0.000 1.095 130 A CA 0.225 52.260 52.037 -0.003 0.000 0.791 130 A CB 0.687 19.697 19.000 0.016 0.000 1.029 130 A HN 0.309 nan 8.150 nan 0.000 0.489 131 K N 0.750 121.163 120.400 0.022 0.000 2.477 131 K HA 0.545 4.865 4.320 -0.001 0.000 0.255 131 K C 0.337 176.966 176.600 0.048 0.000 0.952 131 K CA -0.489 55.819 56.287 0.035 0.000 0.826 131 K CB 2.111 34.623 32.500 0.021 0.000 1.331 131 K HN 0.866 nan 8.250 nan 0.000 0.437 132 G N 0.167 109.007 108.800 0.066 0.000 2.614 132 G HA2 0.087 4.046 3.960 -0.001 0.000 0.239 132 G HA3 0.087 4.046 3.960 -0.001 0.000 0.239 132 G C 1.045 175.960 174.900 0.025 0.000 1.240 132 G CA -0.547 44.583 45.100 0.050 0.000 0.842 132 G HN 0.324 nan 8.290 nan 0.000 0.584 133 V N 1.437 121.352 119.914 0.000 0.000 2.287 133 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 133 V C 3.225 179.321 176.094 0.005 0.000 1.053 133 V CA 2.755 65.055 62.300 -0.001 0.000 1.027 133 V CB -0.729 31.083 31.823 -0.018 0.000 0.646 133 V HN 0.925 nan 8.190 nan 0.000 0.447 134 S N -0.408 115.294 115.700 0.004 0.000 2.383 134 S HA -0.266 4.203 4.470 -0.001 0.000 0.227 134 S C 1.960 176.575 174.600 0.026 0.000 1.026 134 S CA 1.719 59.928 58.200 0.015 0.000 0.981 134 S CB -0.483 62.731 63.200 0.022 0.000 0.818 134 S HN 0.716 nan 8.310 nan 0.000 0.472 135 E N 1.506 121.729 120.200 0.038 0.000 2.077 135 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 135 E C 2.130 178.744 176.600 0.024 0.000 0.989 135 E CA 1.093 57.517 56.400 0.039 0.000 0.800 135 E CB -0.387 29.346 29.700 0.056 0.000 0.746 135 E HN 0.705 nan 8.360 nan 0.000 0.452 136 A N 0.304 123.135 122.820 0.020 0.000 1.930 136 A HA 0.013 4.333 4.320 -0.001 0.000 0.215 136 A C 2.006 179.595 177.584 0.009 0.000 1.176 136 A CA 0.631 52.675 52.037 0.012 0.000 0.632 136 A CB -0.089 18.918 19.000 0.011 0.000 0.819 136 A HN 0.258 nan 8.150 nan 0.000 0.445 137 L N -2.371 118.858 121.223 0.010 0.000 2.470 137 L HA 0.270 4.610 4.340 -0.001 0.000 0.219 137 L C 1.805 178.679 176.870 0.006 0.000 1.071 137 L CA 0.654 55.499 54.840 0.008 0.000 0.850 137 L CB 0.054 42.118 42.059 0.008 0.000 1.040 137 L HN 0.538 nan 8.230 nan 0.000 0.475 138 G N 0.864 109.669 108.800 0.008 0.000 2.176 138 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.253 138 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.253 138 G C 0.417 175.320 174.900 0.005 0.000 0.979 138 G CA 0.245 45.349 45.100 0.007 0.000 0.641 138 G HN 0.233 nan 8.290 nan 0.000 0.530 139 V N -1.753 118.163 119.914 0.003 0.000 2.732 139 V HA 0.688 4.808 4.120 -0.001 0.000 0.297 139 V C 0.589 176.684 176.094 0.001 0.000 1.060 139 V CA -1.078 61.222 62.300 -0.001 0.000 1.038 139 V CB 1.246 33.068 31.823 -0.003 0.000 1.003 139 V HN 0.281 nan 8.190 nan 0.000 0.481 140 K N 3.073 123.473 120.400 -0.001 0.000 2.339 140 K HA 0.454 4.774 4.320 -0.001 0.000 0.286 140 K C 0.327 176.925 176.600 -0.003 0.000 1.050 140 K CA 0.134 56.421 56.287 0.000 0.000 0.956 140 K CB 0.960 33.460 32.500 0.000 0.000 0.990 140 K HN 1.066 nan 8.250 nan 0.000 0.475 141 T N -0.452 114.098 114.554 -0.006 0.000 2.908 141 T HA 0.509 4.859 4.350 -0.001 0.000 0.290 141 T C 0.106 174.796 174.700 -0.015 0.000 1.034 141 T CA -0.948 61.143 62.100 -0.015 0.000 1.010 141 T CB 0.843 69.689 68.868 -0.035 0.000 1.068 141 T HN 0.338 nan 8.240 nan 0.000 0.481 142 I N 3.263 123.829 120.570 -0.008 0.000 2.322 142 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 142 I C -0.024 176.076 176.117 -0.029 0.000 1.060 142 I CA -0.746 60.553 61.300 -0.002 0.000 1.309 142 I CB 0.335 38.350 38.000 0.026 0.000 1.415 142 I HN 0.536 nan 8.210 nan 0.000 0.492 143 N N 7.950 126.611 118.700 -0.065 0.000 2.434 143 N HA 0.352 5.092 4.740 -0.001 0.000 0.272 143 N C -0.440 174.986 175.510 -0.141 0.000 1.040 143 N CA -0.353 52.605 53.050 -0.153 0.000 0.956 143 N CB 2.086 40.424 38.487 -0.248 0.000 1.108 143 N HN 0.387 nan 8.380 nan 0.000 0.481 144 I N 3.874 124.385 120.570 -0.098 0.000 2.692 144 I HA 0.262 4.432 4.170 -0.001 0.000 0.285 144 I C -2.181 173.922 176.117 -0.024 0.000 1.191 144 I CA -2.028 59.277 61.300 0.009 0.000 1.128 144 I CB 0.127 38.245 38.000 0.196 0.000 1.585 144 I HN 0.143 nan 8.210 nan 0.000 0.558 145 P HA 0.571 nan 4.420 nan 0.000 0.293 145 P C 0.137 177.527 177.300 0.150 0.000 1.304 145 P CA 0.054 63.142 63.100 -0.020 0.000 0.767 145 P CB 1.674 33.404 31.700 0.049 0.000 1.247 146 G N -2.292 106.590 108.800 0.137 0.000 2.484 146 G HA2 0.030 3.990 3.960 -0.001 0.000 0.685 146 G HA3 0.030 3.990 3.960 -0.001 0.000 0.685 146 G C -1.443 173.512 174.900 0.092 0.000 1.294 146 G CA -0.446 44.725 45.100 0.119 0.000 0.879 146 G HN 0.709 nan 8.290 nan 0.000 0.646 147 C N 3.754 123.076 119.300 0.037 0.000 3.445 147 C HA 0.694 5.153 4.460 -0.001 0.000 0.213 147 C C -1.306 173.723 174.990 0.065 0.000 1.319 147 C CA -0.851 58.238 59.018 0.119 0.000 1.402 147 C CB -0.934 26.953 27.740 0.245 0.000 1.819 147 C HN 0.831 nan 8.230 nan 0.000 0.491 148 P HA 0.549 nan 4.420 nan 0.000 0.281 148 P C -2.852 174.535 177.300 0.144 0.000 1.281 148 P CA -1.357 61.802 63.100 0.098 0.000 0.811 148 P CB 0.528 32.281 31.700 0.089 0.000 1.154 149 P HA 0.042 nan 4.420 nan 0.000 0.274 149 P C -0.091 177.358 177.300 0.249 0.000 1.246 149 P CA -0.281 62.952 63.100 0.221 0.000 0.795 149 P CB 0.448 32.258 31.700 0.184 0.000 1.006 150 N N 1.674 120.484 118.700 0.184 0.000 2.492 150 N HA 0.023 4.763 4.740 -0.001 0.000 0.262 150 N C -1.253 174.258 175.510 0.002 0.000 1.202 150 N CA -1.386 51.677 53.050 0.021 0.000 0.926 150 N CB 0.445 38.730 38.487 -0.336 0.000 1.078 150 N HN 0.238 nan 8.380 nan 0.000 0.454 151 P HA -0.127 nan 4.420 nan 0.000 0.218 151 P C 1.603 178.879 177.300 -0.040 0.000 1.148 151 P CA 1.090 64.233 63.100 0.072 0.000 0.822 151 P CB 0.336 32.076 31.700 0.066 0.000 0.784 152 I N 0.050 120.523 120.570 -0.161 0.000 2.194 152 I HA -0.287 3.882 4.170 -0.001 0.000 0.246 152 I C 2.100 177.899 176.117 -0.530 0.000 1.093 152 I CA 1.590 62.732 61.300 -0.264 0.000 1.355 152 I CB -0.733 37.110 38.000 -0.262 0.000 1.046 152 I HN -0.047 nan 8.210 nan 0.000 0.413 153 N N 0.558 118.860 118.700 -0.664 0.000 2.142 153 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 153 N C 1.682 176.859 175.510 -0.556 0.000 1.023 153 N CA 1.242 53.594 53.050 -1.163 0.000 0.852 153 N CB -0.600 37.506 38.487 -0.634 0.000 0.998 153 N HN 0.291 nan 8.380 nan 0.000 0.424 154 F N 1.761 121.535 119.950 -0.294 0.000 2.074 154 F HA -0.051 4.475 4.527 -0.001 0.000 0.293 154 F C 2.067 177.809 175.800 -0.096 0.000 1.116 154 F CA 0.896 58.819 58.000 -0.129 0.000 1.212 154 F CB -0.578 38.391 39.000 -0.052 0.000 0.998 154 F HN -0.213 nan 8.300 nan 0.000 0.471 155 V N 0.817 120.587 119.914 -0.240 0.000 2.407 155 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 155 V C 2.772 178.747 176.094 -0.199 0.000 1.055 155 V CA 1.816 63.947 62.300 -0.282 0.000 1.049 155 V CB -1.788 29.985 31.823 -0.084 0.000 0.662 155 V HN 0.577 nan 8.190 nan 0.000 0.455 156 G N -0.113 108.596 108.800 -0.152 0.000 2.459 156 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 156 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 156 G C 1.791 176.799 174.900 0.181 0.000 1.183 156 G CA 1.220 46.366 45.100 0.078 0.000 0.776 156 G HN 0.612 nan 8.290 nan 0.000 0.552 157 A N -0.021 122.871 122.820 0.120 0.000 1.877 157 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 157 A C 2.641 180.203 177.584 -0.036 0.000 1.186 157 A CA 1.983 54.102 52.037 0.136 0.000 0.620 157 A CB -0.818 18.255 19.000 0.122 0.000 0.822 157 A HN 0.286 nan 8.150 nan 0.000 0.443 158 V N -0.344 119.411 119.914 -0.264 0.000 2.255 158 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 158 V C 2.598 178.568 176.094 -0.207 0.000 1.051 158 V CA 2.187 64.287 62.300 -0.333 0.000 1.018 158 V CB -0.811 30.673 31.823 -0.565 0.000 0.641 158 V HN 0.380 nan 8.190 nan 0.000 0.445 159 V N -0.476 119.353 119.914 -0.141 0.000 2.343 159 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 159 V C 2.432 178.495 176.094 -0.051 0.000 1.051 159 V CA 2.318 64.564 62.300 -0.089 0.000 1.036 159 V CB -0.921 30.871 31.823 -0.051 0.000 0.654 159 V HN 0.671 nan 8.190 nan 0.000 0.451 160 H N 0.089 119.123 119.070 -0.061 0.000 2.290 160 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 160 H C 2.333 177.623 175.328 -0.064 0.000 1.087 160 H CA 2.292 58.316 56.048 -0.040 0.000 1.291 160 H CB -0.059 29.700 29.762 -0.004 0.000 1.369 160 H HN 0.261 nan 8.280 nan 0.000 0.492 161 V N 1.496 121.459 119.914 0.080 0.000 2.332 161 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 161 V C 2.952 178.969 176.094 -0.129 0.000 1.055 161 V CA 1.803 64.108 62.300 0.007 0.000 1.038 161 V CB -0.590 31.208 31.823 -0.042 0.000 0.651 161 V HN 0.317 nan 8.190 nan 0.000 0.450 162 L N 0.171 121.246 121.223 -0.247 0.000 2.156 162 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 162 L C 2.557 179.352 176.870 -0.125 0.000 1.095 162 L CA 1.845 56.525 54.840 -0.267 0.000 0.770 162 L CB -0.942 40.943 42.059 -0.289 0.000 0.914 162 L HN 0.579 nan 8.230 nan 0.000 0.439 163 T N -3.892 110.581 114.554 -0.134 0.000 3.042 163 T HA 0.076 4.426 4.350 -0.001 0.000 0.245 163 T C 1.802 176.413 174.700 -0.148 0.000 1.029 163 T CA 0.097 62.126 62.100 -0.119 0.000 1.120 163 T CB 0.247 69.045 68.868 -0.116 0.000 0.917 163 T HN 0.137 nan 8.240 nan 0.000 0.467 164 K N 0.331 120.580 120.400 -0.252 0.000 2.367 164 K HA 0.558 4.878 4.320 -0.001 0.000 0.198 164 K C 1.017 177.521 176.600 -0.160 0.000 1.132 164 K CA 0.379 56.477 56.287 -0.316 0.000 0.941 164 K CB 1.018 33.087 32.500 -0.719 0.000 1.052 164 K HN 0.549 nan 8.250 nan 0.000 0.507 165 G N 1.113 109.874 108.800 -0.065 0.000 2.316 165 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.349 165 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.349 165 G C -1.332 173.697 174.900 0.216 0.000 1.274 165 G CA -1.106 44.042 45.100 0.080 0.000 1.018 165 G HN 0.022 nan 8.290 nan 0.000 0.486 166 I N 3.500 124.160 120.570 0.151 0.000 2.505 166 I HA 0.261 4.430 4.170 -0.001 0.000 0.287 166 I C -1.145 175.016 176.117 0.073 0.000 1.104 166 I CA -1.159 60.208 61.300 0.112 0.000 1.387 166 I CB 0.926 38.963 38.000 0.062 0.000 1.404 166 I HN 0.332 nan 8.210 nan 0.000 0.528 167 P HA 0.095 nan 4.420 nan 0.000 0.274 167 P C -0.929 176.280 177.300 -0.151 0.000 1.237 167 P CA -0.457 62.444 63.100 -0.332 0.000 0.793 167 P CB 0.570 31.888 31.700 -0.637 0.000 0.977 168 D N 0.940 121.254 120.400 -0.144 0.000 2.434 168 D HA 0.155 4.795 4.640 -0.001 0.000 0.252 168 D C 0.154 176.406 176.300 -0.079 0.000 1.185 168 D CA 0.563 54.511 54.000 -0.086 0.000 0.886 168 D CB 0.057 40.811 40.800 -0.077 0.000 1.148 168 D HN 0.208 nan 8.370 nan 0.000 0.483 169 L N 2.428 123.621 121.223 -0.049 0.000 2.331 169 L HA 0.295 4.634 4.340 -0.001 0.000 0.275 169 L C 0.815 177.662 176.870 -0.037 0.000 1.022 169 L CA -1.207 53.613 54.840 -0.033 0.000 0.812 169 L CB 1.432 43.479 42.059 -0.020 0.000 1.257 169 L HN 0.337 nan 8.230 nan 0.000 0.435 170 D N 0.289 120.664 120.400 -0.041 0.000 2.376 170 D HA -0.062 4.577 4.640 -0.001 0.000 0.268 170 D C 0.791 177.059 176.300 -0.053 0.000 1.252 170 D CA -0.270 53.689 54.000 -0.068 0.000 1.041 170 D CB 0.507 41.236 40.800 -0.118 0.000 1.109 170 D HN 0.619 nan 8.370 nan 0.000 0.552 171 E N -1.157 119.002 120.200 -0.068 0.000 2.150 171 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 171 E C 0.786 177.374 176.600 -0.019 0.000 0.985 171 E CA 0.840 57.214 56.400 -0.044 0.000 0.814 171 E CB -0.217 29.451 29.700 -0.053 0.000 0.752 171 E HN 0.469 nan 8.360 nan 0.000 0.466 172 N N -0.545 118.141 118.700 -0.023 0.000 2.362 172 N HA 0.119 4.859 4.740 -0.001 0.000 0.211 172 N C 0.342 175.918 175.510 0.109 0.000 1.170 172 N CA 0.356 53.437 53.050 0.051 0.000 0.828 172 N CB 0.788 39.277 38.487 0.003 0.000 1.034 172 N HN 0.245 nan 8.380 nan 0.000 0.475 173 G N 1.135 109.958 108.800 0.038 0.000 2.203 173 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.263 173 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.263 173 G C -0.005 174.890 174.900 -0.009 0.000 1.012 173 G CA 0.042 45.152 45.100 0.017 0.000 0.749 173 G HN 0.362 nan 8.290 nan 0.000 0.512 174 R N 0.414 120.898 120.500 -0.026 0.000 2.297 174 R HA 0.413 4.753 4.340 -0.001 0.000 0.308 174 R C -2.564 173.772 176.300 0.061 0.000 1.029 174 R CA -1.997 54.063 56.100 -0.067 0.000 0.929 174 R CB 1.023 31.195 30.300 -0.214 0.000 1.046 174 R HN 0.051 nan 8.270 nan 0.000 0.461 175 P HA -0.017 nan 4.420 nan 0.000 0.263 175 P C -0.202 177.160 177.300 0.103 0.000 1.195 175 P CA 0.196 63.359 63.100 0.106 0.000 0.762 175 P CB 0.617 32.425 31.700 0.179 0.000 0.799 176 K N 2.526 122.898 120.400 -0.047 0.000 2.211 176 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 176 K C 1.782 178.280 176.600 -0.170 0.000 1.050 176 K CA 0.943 57.193 56.287 -0.063 0.000 0.945 176 K CB -0.333 32.119 32.500 -0.080 0.000 0.732 176 K HN 0.442 nan 8.250 nan 0.000 0.451 177 L N -0.068 120.923 121.223 -0.388 0.000 2.129 177 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 177 L C 1.538 178.034 176.870 -0.623 0.000 1.087 177 L CA 1.491 55.962 54.840 -0.615 0.000 0.757 177 L CB -0.128 41.341 42.059 -0.984 0.000 0.896 177 L HN 0.178 nan 8.230 nan 0.000 0.434 178 F N -3.272 116.615 119.950 -0.105 0.000 2.592 178 F HA 0.058 4.585 4.527 -0.000 0.000 0.280 178 F C 1.249 176.788 175.800 -0.436 0.000 1.083 178 F CA -0.100 57.706 58.000 -0.324 0.000 1.365 178 F CB -0.254 38.457 39.000 -0.481 0.000 1.100 178 F HN -0.128 nan 8.300 nan 0.000 0.633 179 Y N -0.468 119.925 120.300 0.155 0.000 2.636 179 Y HA 0.409 4.958 4.550 -0.001 0.000 0.260 179 Y C 1.992 177.968 175.900 0.127 0.000 1.177 179 Y CA -0.309 57.884 58.100 0.155 0.000 1.209 179 Y CB -0.039 38.509 38.460 0.147 0.000 1.166 179 Y HN 0.037 nan 8.280 nan 0.000 0.531 180 G N -0.157 108.736 108.800 0.155 0.000 2.650 180 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.214 180 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.214 180 G C 0.362 175.401 174.900 0.232 0.000 1.136 180 G CA 0.239 45.406 45.100 0.111 0.000 0.789 180 G HN 0.292 nan 8.290 nan 0.000 0.536 181 E N -0.621 119.734 120.200 0.257 0.000 2.288 181 E HA 0.453 4.803 4.350 -0.001 0.000 0.268 181 E C -0.783 175.858 176.600 0.068 0.000 0.885 181 E CA -0.803 55.701 56.400 0.174 0.000 0.767 181 E CB 2.324 32.040 29.700 0.028 0.000 1.220 181 E HN -0.042 nan 8.360 nan 0.000 0.427 182 L N 2.507 123.629 121.223 -0.169 0.000 2.416 182 L HA 0.024 4.364 4.340 -0.001 0.000 0.272 182 L C 1.557 178.334 176.870 -0.155 0.000 1.161 182 L CA -0.202 54.429 54.840 -0.349 0.000 0.845 182 L CB 0.647 42.491 42.059 -0.359 0.000 1.119 182 L HN 0.554 nan 8.230 nan 0.000 0.464 183 V N 1.913 121.761 119.914 -0.111 0.000 2.252 183 V HA -0.360 3.759 4.120 -0.001 0.000 0.249 183 V C 2.286 178.370 176.094 -0.017 0.000 1.056 183 V CA 2.405 64.669 62.300 -0.061 0.000 1.022 183 V CB -0.829 31.027 31.823 0.056 0.000 0.641 183 V HN 0.958 nan 8.190 nan 0.000 0.445 184 H N 0.565 119.582 119.070 -0.088 0.000 2.353 184 H HA -0.193 4.363 4.556 -0.001 0.000 0.298 184 H C 1.932 177.182 175.328 -0.130 0.000 1.103 184 H CA 2.161 58.144 56.048 -0.108 0.000 1.293 184 H CB -0.312 29.328 29.762 -0.203 0.000 1.372 184 H HN 0.430 nan 8.280 nan 0.000 0.501 185 D N -0.465 119.809 120.400 -0.211 0.000 2.310 185 D HA -0.089 4.550 4.640 -0.001 0.000 0.212 185 D C 0.816 176.999 176.300 -0.196 0.000 0.965 185 D CA 0.725 54.583 54.000 -0.237 0.000 0.879 185 D CB -0.078 40.645 40.800 -0.128 0.000 0.921 185 D HN 0.498 nan 8.370 nan 0.000 0.510 186 N N -0.324 118.271 118.700 -0.175 0.000 2.187 186 N HA 0.007 4.747 4.740 -0.001 0.000 0.212 186 N C -0.214 175.216 175.510 -0.133 0.000 1.152 186 N CA -0.151 52.801 53.050 -0.163 0.000 0.872 186 N CB 0.663 39.034 38.487 -0.194 0.000 1.025 186 N HN 0.062 nan 8.380 nan 0.000 0.514 187 C N 2.523 121.778 119.300 -0.075 0.000 2.585 187 C HA 0.226 4.685 4.460 -0.001 0.000 0.406 187 C C -0.871 174.180 174.990 0.103 0.000 1.312 187 C CA -1.258 57.837 59.018 0.128 0.000 1.924 187 C CB 0.559 28.442 27.740 0.239 0.000 2.578 187 C HN 0.245 nan 8.230 nan 0.000 0.580 188 P HA -0.024 nan 4.420 nan 0.000 0.230 188 P C 0.908 178.273 177.300 0.108 0.000 1.158 188 P CA 1.164 64.341 63.100 0.130 0.000 0.769 188 P CB -0.079 31.734 31.700 0.188 0.000 0.807 189 R N -1.233 119.370 120.500 0.171 0.000 2.317 189 R HA 0.166 4.506 4.340 -0.001 0.000 0.208 189 R C 1.666 178.058 176.300 0.153 0.000 0.914 189 R CA -0.217 56.006 56.100 0.205 0.000 1.060 189 R CB -0.597 29.876 30.300 0.288 0.000 1.015 189 R HN 0.167 nan 8.270 nan 0.000 0.498 190 L N 2.469 123.724 121.223 0.054 0.000 2.043 190 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 190 L C -1.017 175.888 176.870 0.058 0.000 1.075 190 L CA 2.037 56.877 54.840 0.000 0.000 0.752 190 L CB -0.712 41.242 42.059 -0.174 0.000 0.891 190 L HN 0.010 nan 8.230 nan 0.000 0.432 191 P HA -0.135 nan 4.420 nan 0.000 0.218 191 P C 1.234 178.438 177.300 -0.160 0.000 1.149 191 P CA 1.446 64.470 63.100 -0.128 0.000 0.817 191 P CB -0.216 31.347 31.700 -0.227 0.000 0.785 192 H N -1.882 117.125 119.070 -0.104 0.000 2.357 192 H HA -0.083 4.472 4.556 -0.001 0.000 0.301 192 H C 1.913 177.045 175.328 -0.326 0.000 1.082 192 H CA 1.077 56.950 56.048 -0.290 0.000 1.342 192 H CB -1.116 28.468 29.762 -0.295 0.000 1.389 192 H HN 0.167 nan 8.280 nan 0.000 0.511 193 F N 2.121 122.021 119.950 -0.082 0.000 2.102 193 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 193 F C 2.213 177.975 175.800 -0.064 0.000 1.105 193 F CA 1.483 59.480 58.000 -0.004 0.000 1.239 193 F CB -0.034 39.124 39.000 0.265 0.000 0.991 193 F HN 0.067 nan 8.300 nan 0.000 0.474 194 E N 0.175 120.396 120.200 0.035 0.000 2.150 194 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 194 E C 2.068 178.554 176.600 -0.190 0.000 0.985 194 E CA 0.845 57.197 56.400 -0.079 0.000 0.814 194 E CB -0.330 29.397 29.700 0.044 0.000 0.752 194 E HN 0.487 nan 8.360 nan 0.000 0.466 195 A N 0.425 123.113 122.820 -0.220 0.000 2.238 195 A HA 0.074 4.393 4.320 -0.001 0.000 0.208 195 A C 0.900 178.278 177.584 -0.342 0.000 1.177 195 A CA 0.259 52.153 52.037 -0.239 0.000 0.804 195 A CB 0.038 18.912 19.000 -0.211 0.000 0.823 195 A HN 0.058 nan 8.150 nan 0.000 0.482 196 S N -0.471 114.908 115.700 -0.536 0.000 3.635 196 S HA -0.139 4.331 4.470 -0.001 0.000 0.328 196 S C -0.306 173.736 174.600 -0.931 0.000 1.135 196 S CA 1.066 58.837 58.200 -0.715 0.000 0.942 196 S CB -1.545 61.547 63.200 -0.180 0.000 0.930 196 S HN 0.826 nan 8.310 nan 0.000 0.512 197 E N 0.511 120.061 120.200 -1.084 0.000 2.028 197 E HA 0.441 4.791 4.350 -0.001 0.000 0.266 197 E C -0.583 175.527 176.600 -0.817 0.000 0.962 197 E CA -0.143 55.702 56.400 -0.925 0.000 0.784 197 E CB 0.443 29.369 29.700 -1.289 0.000 1.114 197 E HN 0.310 nan 8.360 nan 0.000 0.414 198 F N 0.988 120.999 119.950 0.101 0.000 2.508 198 F HA 0.486 5.013 4.527 -0.001 0.000 0.325 198 F C 0.501 176.439 175.800 0.229 0.000 1.090 198 F CA -1.339 56.764 58.000 0.170 0.000 0.945 198 F CB 1.335 40.411 39.000 0.128 0.000 1.156 198 F HN 0.276 nan 8.300 nan 0.000 0.463 199 A N 4.092 127.107 122.820 0.325 0.000 2.409 199 A HA 0.418 4.738 4.320 -0.001 0.000 0.267 199 A C -1.750 175.848 177.584 0.023 0.000 1.127 199 A CA -1.057 51.038 52.037 0.097 0.000 0.795 199 A CB -0.075 18.913 19.000 -0.020 0.000 1.061 199 A HN 0.569 nan 8.150 nan 0.000 0.502 200 P HA 0.031 nan 4.420 nan 0.000 0.235 200 P C 0.143 177.373 177.300 -0.117 0.000 1.177 200 P CA 1.030 64.109 63.100 -0.035 0.000 0.785 200 P CB 0.203 31.901 31.700 -0.004 0.000 0.885 201 S N -2.517 113.078 115.700 -0.175 0.000 2.611 201 S HA 0.373 4.842 4.470 -0.001 0.000 0.268 201 S C 0.082 174.526 174.600 -0.260 0.000 1.156 201 S CA -0.635 57.434 58.200 -0.217 0.000 0.817 201 S CB -0.160 62.995 63.200 -0.076 0.000 1.122 201 S HN -0.224 nan 8.310 nan 0.000 0.466 202 F N 1.899 121.831 119.950 -0.029 0.000 2.407 202 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 202 F C 2.231 178.013 175.800 -0.030 0.000 1.097 202 F CA 1.235 59.218 58.000 -0.028 0.000 1.422 202 F CB -0.088 38.891 39.000 -0.034 0.000 1.067 202 F HN 0.783 nan 8.300 nan 0.000 0.539 203 D N -0.502 119.962 120.400 0.107 0.000 2.348 203 D HA -0.025 4.615 4.640 -0.001 0.000 0.211 203 D C 0.821 177.119 176.300 -0.003 0.000 0.998 203 D CA 0.426 54.454 54.000 0.047 0.000 0.873 203 D CB -0.625 40.195 40.800 0.033 0.000 0.925 203 D HN 0.260 nan 8.370 nan 0.000 0.524 204 S N 0.570 116.250 115.700 -0.033 0.000 2.576 204 S HA 0.000 4.470 4.470 -0.001 0.000 0.272 204 S C 1.148 175.683 174.600 -0.108 0.000 1.352 204 S CA -0.516 57.640 58.200 -0.074 0.000 1.021 204 S CB 1.818 64.961 63.200 -0.095 0.000 0.887 204 S HN -0.082 nan 8.310 nan 0.000 0.542 205 E N 1.675 121.794 120.200 -0.135 0.000 2.118 205 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 205 E C 1.819 178.221 176.600 -0.330 0.000 0.992 205 E CA 1.539 57.829 56.400 -0.183 0.000 0.804 205 E CB -0.439 29.160 29.700 -0.167 0.000 0.741 205 E HN 0.817 nan 8.360 nan 0.000 0.458 206 E N 0.995 120.941 120.200 -0.424 0.000 2.058 206 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 206 E C 1.990 178.323 176.600 -0.445 0.000 0.997 206 E CA 1.477 57.418 56.400 -0.764 0.000 0.801 206 E CB -0.378 29.048 29.700 -0.457 0.000 0.746 206 E HN 0.290 nan 8.360 nan 0.000 0.450 207 A N 1.146 123.846 122.820 -0.200 0.000 1.883 207 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 207 A C 1.929 179.479 177.584 -0.056 0.000 1.186 207 A CA 1.911 53.903 52.037 -0.075 0.000 0.624 207 A CB -0.456 18.531 19.000 -0.022 0.000 0.822 207 A HN 0.117 nan 8.150 nan 0.000 0.444 208 K N -0.222 120.127 120.400 -0.085 0.000 2.152 208 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 208 K C 1.663 178.227 176.600 -0.060 0.000 1.048 208 K CA 1.616 57.869 56.287 -0.057 0.000 0.933 208 K CB -0.156 32.306 32.500 -0.064 0.000 0.721 208 K HN 0.414 nan 8.250 nan 0.000 0.447 209 K N -0.326 119.987 120.400 -0.145 0.000 2.487 209 K HA 0.018 4.338 4.320 -0.001 0.000 0.192 209 K C 0.646 177.284 176.600 0.062 0.000 1.027 209 K CA 0.496 56.727 56.287 -0.093 0.000 1.054 209 K CB 0.461 32.778 32.500 -0.305 0.000 0.824 209 K HN 0.352 nan 8.250 nan 0.000 0.510 210 G N 1.761 110.595 108.800 0.056 0.000 2.198 210 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.257 210 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.257 210 G C -0.048 174.947 174.900 0.158 0.000 1.042 210 G CA -0.374 44.809 45.100 0.138 0.000 0.791 210 G HN 0.098 nan 8.290 nan 0.000 0.502 211 F N -0.261 119.526 119.950 -0.271 0.000 2.535 211 F HA 0.429 4.956 4.527 -0.001 0.000 0.332 211 F C 1.831 177.594 175.800 -0.062 0.000 1.208 211 F CA -1.028 56.725 58.000 -0.413 0.000 1.330 211 F CB 0.107 38.932 39.000 -0.291 0.000 1.167 211 F HN 0.339 nan 8.300 nan 0.000 0.597 212 C N 3.624 123.026 119.300 0.171 0.000 2.679 212 C HA 0.195 4.654 4.460 -0.001 0.000 0.417 212 C C 1.350 176.575 174.990 0.392 0.000 1.302 212 C CA -0.549 58.677 59.018 0.346 0.000 1.973 212 C CB -1.016 27.004 27.740 0.467 0.000 2.715 212 C HN 0.676 nan 8.230 nan 0.000 0.628 213 L N 4.837 126.256 121.223 0.327 0.000 2.700 213 L HA 0.125 4.465 4.340 -0.001 0.000 0.234 213 L C 1.403 178.381 176.870 0.181 0.000 1.156 213 L CA -0.016 54.937 54.840 0.189 0.000 0.946 213 L CB -0.757 41.365 42.059 0.105 0.000 1.216 213 L HN 0.904 nan 8.230 nan 0.000 0.493 214 Y N 1.646 122.060 120.300 0.190 0.000 2.128 214 Y HA -0.270 4.279 4.550 -0.001 0.000 0.284 214 Y C 2.284 178.125 175.900 -0.098 0.000 1.154 214 Y CA 1.816 59.947 58.100 0.052 0.000 1.149 214 Y CB 0.145 38.668 38.460 0.104 0.000 0.976 214 Y HN 0.237 nan 8.280 nan 0.000 0.505 215 E N -0.083 120.048 120.200 -0.116 0.000 2.333 215 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 215 E C 1.473 177.977 176.600 -0.160 0.000 1.007 215 E CA 0.884 57.167 56.400 -0.195 0.000 0.845 215 E CB -0.155 29.486 29.700 -0.099 0.000 0.766 215 E HN 0.523 nan 8.360 nan 0.000 0.507 216 L N -0.439 120.706 121.223 -0.130 0.000 2.653 216 L HA 0.204 4.543 4.340 -0.001 0.000 0.231 216 L C 1.090 177.946 176.870 -0.023 0.000 1.153 216 L CA 0.173 54.951 54.840 -0.103 0.000 0.933 216 L CB 0.415 42.298 42.059 -0.295 0.000 1.175 216 L HN 0.214 nan 8.230 nan 0.000 0.473 217 G N -0.597 108.117 108.800 -0.143 0.000 2.144 217 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 217 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 217 G C 0.321 175.149 174.900 -0.120 0.000 0.988 217 G CA -0.106 44.905 45.100 -0.149 0.000 0.659 217 G HN 0.316 nan 8.290 nan 0.000 0.522 218 C N 1.306 120.553 119.300 -0.088 0.000 2.590 218 C HA 0.480 4.940 4.460 -0.001 0.000 0.411 218 C C 1.520 176.517 174.990 0.011 0.000 1.420 218 C CA 0.361 59.383 59.018 0.007 0.000 1.643 218 C CB 0.125 27.925 27.740 0.100 0.000 2.528 218 C HN 0.359 nan 8.230 nan 0.000 0.606 219 K N 4.157 124.578 120.400 0.035 0.000 2.399 219 K HA 0.158 4.478 4.320 -0.001 0.000 0.204 219 K C 1.851 178.470 176.600 0.033 0.000 1.023 219 K CA 0.659 56.965 56.287 0.032 0.000 1.127 219 K CB -0.206 32.322 32.500 0.047 0.000 0.856 219 K HN 0.987 nan 8.250 nan 0.000 0.514 220 G N 2.878 111.720 108.800 0.070 0.000 2.503 220 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.221 220 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.221 220 G C -1.096 173.803 174.900 -0.001 0.000 1.131 220 G CA 0.609 45.764 45.100 0.092 0.000 0.756 220 G HN 0.278 nan 8.290 nan 0.000 0.572 221 P HA 0.044 nan 4.420 nan 0.000 0.230 221 P C 1.245 178.461 177.300 -0.139 0.000 1.158 221 P CA 1.182 64.122 63.100 -0.267 0.000 0.769 221 P CB 0.084 31.524 31.700 -0.433 0.000 0.807 222 V N -6.502 113.361 119.914 -0.085 0.000 3.166 222 V HA 0.349 4.469 4.120 -0.001 0.000 0.332 222 V C -0.030 176.027 176.094 -0.060 0.000 1.434 222 V CA -0.165 62.100 62.300 -0.059 0.000 1.121 222 V CB -0.377 31.454 31.823 0.012 0.000 1.062 222 V HN -0.193 nan 8.190 nan 0.000 0.489 223 T N 1.156 115.635 114.554 -0.125 0.000 2.812 223 T HA 0.634 4.984 4.350 -0.001 0.000 0.282 223 T C -1.192 173.426 174.700 -0.137 0.000 0.990 223 T CA -0.048 62.022 62.100 -0.050 0.000 0.960 223 T CB 1.274 70.141 68.868 -0.001 0.000 0.948 223 T HN 0.269 nan 8.240 nan 0.000 0.438 224 Y N 3.481 123.836 120.300 0.093 0.000 2.404 224 Y HA 0.596 5.145 4.550 -0.001 0.000 0.344 224 Y C 0.761 176.790 175.900 0.214 0.000 0.970 224 Y CA -0.356 57.823 58.100 0.132 0.000 1.180 224 Y CB 0.698 39.247 38.460 0.149 0.000 1.138 224 Y HN 0.545 nan 8.280 nan 0.000 0.510 225 N N 1.230 120.044 118.700 0.191 0.000 3.185 225 N HA 0.097 4.837 4.740 -0.001 0.000 0.238 225 N C -0.982 174.472 175.510 -0.094 0.000 1.451 225 N CA -0.590 52.495 53.050 0.059 0.000 0.888 225 N CB 0.988 39.547 38.487 0.119 0.000 1.413 225 N HN 0.542 nan 8.380 nan 0.000 0.511 226 N N -0.532 118.045 118.700 -0.205 0.000 2.234 226 N HA 0.125 4.865 4.740 -0.001 0.000 0.227 226 N C 0.789 176.096 175.510 -0.339 0.000 1.151 226 N CA -0.140 52.764 53.050 -0.243 0.000 0.865 226 N CB -0.977 37.381 38.487 -0.214 0.000 1.066 226 N HN 0.443 nan 8.380 nan 0.000 0.515 227 C N 0.920 120.025 119.300 -0.325 0.000 2.398 227 C HA -0.051 4.408 4.460 -0.001 0.000 0.276 227 C C -0.312 174.216 174.990 -0.771 0.000 1.222 227 C CA 0.859 59.651 59.018 -0.377 0.000 1.746 227 C CB -1.381 26.420 27.740 0.102 0.000 2.039 227 C HN 0.404 nan 8.230 nan 0.000 0.470 228 P HA -0.075 nan 4.420 nan 0.000 0.225 228 P C 1.562 178.483 177.300 -0.632 0.000 1.156 228 P CA 1.376 63.625 63.100 -1.418 0.000 0.787 228 P CB -0.229 30.772 31.700 -1.166 0.000 0.802 229 K N 0.530 120.657 120.400 -0.455 0.000 2.067 229 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 229 K C 1.703 178.161 176.600 -0.236 0.000 1.048 229 K CA 1.548 57.669 56.287 -0.277 0.000 0.954 229 K CB -0.379 31.992 32.500 -0.215 0.000 0.737 229 K HN 0.100 nan 8.250 nan 0.000 0.444 230 V N -0.925 118.819 119.914 -0.282 0.000 3.431 230 V HA 0.236 4.355 4.120 -0.001 0.000 0.253 230 V C 1.080 177.017 176.094 -0.263 0.000 1.184 230 V CA -0.238 61.913 62.300 -0.248 0.000 1.104 230 V CB -0.504 31.160 31.823 -0.265 0.000 0.799 230 V HN 0.244 nan 8.190 nan 0.000 0.462 231 L N -1.729 119.298 121.223 -0.327 0.000 0.644 231 L HA -0.194 4.146 4.340 -0.001 0.000 0.356 231 L C -0.525 176.142 176.870 -0.339 0.000 1.009 231 L CA 0.450 55.180 54.840 -0.183 0.000 1.223 231 L CB -1.118 40.941 42.059 0.000 0.000 0.099 231 L HN 0.292 nan 8.230 nan 0.000 0.100 232 F N -0.121 119.867 119.950 0.064 0.000 2.480 232 F HA 0.382 4.909 4.527 -0.001 0.000 0.329 232 F C 0.921 176.746 175.800 0.041 0.000 1.091 232 F CA -0.099 57.929 58.000 0.046 0.000 0.972 232 F CB 1.444 40.485 39.000 0.067 0.000 1.150 232 F HN 0.593 nan 8.300 nan 0.000 0.467 233 N N 1.017 119.829 118.700 0.185 0.000 2.693 233 N HA -0.304 4.436 4.740 -0.001 0.000 0.249 233 N C -0.116 175.442 175.510 0.080 0.000 1.119 233 N CA 0.855 53.975 53.050 0.117 0.000 0.717 233 N CB -1.248 37.316 38.487 0.129 0.000 1.071 233 N HN 0.654 nan 8.380 nan 0.000 0.555 234 Q N -3.791 116.039 119.800 0.050 0.000 2.452 234 Q HA -0.232 4.107 4.340 -0.001 0.000 0.248 234 Q C 0.849 176.885 176.000 0.059 0.000 0.874 234 Q CA 1.566 57.388 55.803 0.032 0.000 1.208 234 Q CB -1.784 26.967 28.738 0.022 0.000 1.569 234 Q HN 0.836 nan 8.270 nan 0.000 0.579 235 V N -6.960 113.011 119.914 0.095 0.000 3.180 235 V HA 0.484 4.604 4.120 -0.001 0.000 0.246 235 V C 0.466 176.647 176.094 0.145 0.000 1.545 235 V CA 0.467 62.829 62.300 0.103 0.000 1.138 235 V CB 0.939 32.815 31.823 0.088 0.000 0.978 235 V HN 0.198 nan 8.190 nan 0.000 0.437 236 N N -0.167 118.656 118.700 0.206 0.000 2.927 236 N HA 0.512 5.251 4.740 -0.001 0.000 0.248 236 N C -2.263 173.521 175.510 0.458 0.000 1.443 236 N CA 0.055 53.263 53.050 0.264 0.000 0.870 236 N CB 2.697 41.280 38.487 0.161 0.000 1.444 236 N HN 0.531 nan 8.380 nan 0.000 0.519 237 W N 0.088 121.485 121.300 0.160 0.000 3.074 237 W HA 0.492 5.151 4.660 -0.001 0.000 0.332 237 W C -2.574 174.012 176.519 0.112 0.000 1.253 237 W CA -1.209 56.266 57.345 0.217 0.000 1.180 237 W CB -0.412 29.211 29.460 0.272 0.000 1.445 237 W HN 0.320 nan 8.180 nan 0.000 0.573 238 P HA -0.217 nan 4.420 nan 0.000 0.215 238 P C 1.828 178.864 177.300 -0.440 0.000 1.157 238 P CA 2.392 65.357 63.100 -0.225 0.000 0.874 238 P CB 0.271 31.903 31.700 -0.112 0.000 0.790 239 V N -0.424 118.878 119.914 -1.020 0.000 2.427 239 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 239 V C 2.650 178.346 176.094 -0.664 0.000 1.051 239 V CA 1.758 63.525 62.300 -0.888 0.000 1.048 239 V CB -1.219 29.919 31.823 -1.142 0.000 0.666 239 V HN 0.195 nan 8.190 nan 0.000 0.456 240 Q N 0.183 119.423 119.800 -0.934 0.000 2.170 240 Q HA -0.160 4.180 4.340 -0.001 0.000 0.203 240 Q C 1.838 177.742 176.000 -0.160 0.000 0.976 240 Q CA 1.691 57.292 55.803 -0.336 0.000 0.858 240 Q CB -0.189 28.462 28.738 -0.143 0.000 0.907 240 Q HN 0.643 nan 8.270 nan 0.000 0.433 241 A N -0.499 122.210 122.820 -0.184 0.000 2.327 241 A HA 0.328 4.648 4.320 -0.001 0.000 0.228 241 A C 1.232 178.807 177.584 -0.014 0.000 1.275 241 A CA 0.652 52.648 52.037 -0.068 0.000 0.875 241 A CB -0.589 18.374 19.000 -0.062 0.000 0.925 241 A HN 0.582 nan 8.150 nan 0.000 0.493 242 G N -1.101 107.689 108.800 -0.017 0.000 2.168 242 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.263 242 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.263 242 G C 0.122 175.136 174.900 0.190 0.000 0.977 242 G CA 0.548 45.699 45.100 0.085 0.000 0.659 242 G HN 0.816 nan 8.290 nan 0.000 0.533 243 H N 1.176 120.256 119.070 0.017 0.000 2.469 243 H HA 0.465 5.020 4.556 -0.000 0.000 0.342 243 H C -2.339 173.003 175.328 0.024 0.000 1.115 243 H CA -1.550 54.544 56.048 0.077 0.000 1.204 243 H CB 2.489 32.222 29.762 -0.048 0.000 1.492 243 H HN 0.107 nan 8.280 nan 0.000 0.499 244 P HA -0.076 nan 4.420 nan 0.000 0.267 244 P C 0.181 177.549 177.300 0.113 0.000 1.200 244 P CA -0.119 62.999 63.100 0.029 0.000 0.772 244 P CB 0.638 32.307 31.700 -0.052 0.000 0.855 245 C N 4.088 123.429 119.300 0.068 0.000 2.653 245 C HA 0.116 4.576 4.460 -0.001 0.000 0.421 245 C C 2.035 177.021 174.990 -0.006 0.000 1.334 245 C CA -0.142 58.910 59.018 0.056 0.000 1.885 245 C CB -1.740 26.076 27.740 0.127 0.000 2.645 245 C HN 0.502 nan 8.230 nan 0.000 0.601 246 L N 5.052 126.208 121.223 -0.112 0.000 2.567 246 L HA 0.260 4.600 4.340 -0.001 0.000 0.225 246 L C 1.961 178.806 176.870 -0.040 0.000 1.119 246 L CA 0.795 55.538 54.840 -0.160 0.000 0.871 246 L CB -0.747 40.966 42.059 -0.577 0.000 1.036 246 L HN 1.091 nan 8.230 nan 0.000 0.459 247 G N 0.556 109.265 108.800 -0.151 0.000 2.212 247 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.255 247 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.255 247 G C 0.833 175.351 174.900 -0.638 0.000 1.062 247 G CA 0.264 45.251 45.100 -0.189 0.000 0.815 247 G HN 0.561 nan 8.290 nan 0.000 0.497 248 C N -0.460 118.272 119.300 -0.946 0.000 2.491 248 C HA 0.410 4.870 4.460 -0.001 0.000 0.277 248 C C 2.633 177.096 174.990 -0.878 0.000 1.455 248 C CA 1.221 59.149 59.018 -1.816 0.000 1.758 248 C CB -0.992 26.104 27.740 -1.074 0.000 1.745 248 C HN 1.261 nan 8.230 nan 0.000 0.558 249 S N -0.939 114.555 115.700 -0.343 0.000 2.556 249 S HA 0.193 4.662 4.470 -0.001 0.000 0.216 249 S C 0.126 174.765 174.600 0.064 0.000 0.970 249 S CA -0.036 58.161 58.200 -0.005 0.000 0.912 249 S CB -0.319 62.996 63.200 0.192 0.000 0.790 249 S HN 0.650 nan 8.310 nan 0.000 0.504 250 E N 3.134 123.319 120.200 -0.024 0.000 2.266 250 E HA 0.403 4.753 4.350 -0.001 0.000 0.277 250 E C -2.811 173.799 176.600 0.016 0.000 1.018 250 E CA -2.852 53.554 56.400 0.009 0.000 0.840 250 E CB 0.581 30.305 29.700 0.039 0.000 1.082 250 E HN 0.166 nan 8.360 nan 0.000 0.395 251 P HA -0.045 nan 4.420 nan 0.000 0.264 251 P C -0.457 176.839 177.300 -0.006 0.000 1.183 251 P CA 0.333 63.163 63.100 -0.449 0.000 0.763 251 P CB 0.299 31.537 31.700 -0.770 0.000 0.807 252 D N 0.864 121.354 120.400 0.150 0.000 2.911 252 D HA -0.233 4.407 4.640 -0.001 0.000 0.227 252 D C 0.772 177.125 176.300 0.088 0.000 1.164 252 D CA 0.831 54.912 54.000 0.136 0.000 0.782 252 D CB -1.740 39.104 40.800 0.073 0.000 1.094 252 D HN 0.521 nan 8.370 nan 0.000 0.425 253 F N -1.746 118.190 119.950 -0.022 0.000 2.202 253 F HA -0.092 4.434 4.527 -0.001 0.000 0.301 253 F C 2.148 177.895 175.800 -0.089 0.000 1.082 253 F CA 0.652 58.592 58.000 -0.099 0.000 1.313 253 F CB -1.095 37.805 39.000 -0.166 0.000 1.024 253 F HN 0.071 nan 8.300 nan 0.000 0.495 254 W N 1.424 122.307 121.300 -0.695 0.000 2.341 254 W HA -0.178 4.482 4.660 -0.000 0.000 0.283 254 W C 1.672 178.019 176.519 -0.287 0.000 1.215 254 W CA 1.266 58.315 57.345 -0.493 0.000 1.211 254 W CB -0.340 28.853 29.460 -0.444 0.000 1.131 254 W HN 0.132 nan 8.180 nan 0.000 0.552 255 D N -2.136 118.271 120.400 0.010 0.000 2.455 255 D HA -0.028 4.611 4.640 -0.001 0.000 0.228 255 D C 2.136 178.414 176.300 -0.037 0.000 1.070 255 D CA 1.618 55.608 54.000 -0.016 0.000 0.881 255 D CB -0.186 40.622 40.800 0.013 0.000 1.087 255 D HN 0.193 nan 8.370 nan 0.000 0.498 256 T N -1.801 112.744 114.554 -0.014 0.000 3.051 256 T HA 0.062 4.412 4.350 -0.001 0.000 0.255 256 T C 1.607 176.302 174.700 -0.008 0.000 1.085 256 T CA 0.263 62.362 62.100 -0.001 0.000 1.109 256 T CB 0.173 69.058 68.868 0.028 0.000 0.921 256 T HN -0.140 nan 8.240 nan 0.000 0.488 257 M N 2.660 122.252 119.600 -0.014 0.000 2.333 257 M HA 0.265 4.745 4.480 -0.001 0.000 0.257 257 M C 0.607 176.784 176.300 -0.204 0.000 1.078 257 M CA 0.232 55.537 55.300 0.008 0.000 1.005 257 M CB -0.117 32.630 32.600 0.245 0.000 1.444 257 M HN 0.405 nan 8.290 nan 0.000 0.496 258 T N -0.225 114.105 114.554 -0.372 0.000 2.907 258 T HA 0.632 4.981 4.350 -0.001 0.000 0.284 258 T C -2.559 172.006 174.700 -0.226 0.000 1.004 258 T CA -1.607 60.180 62.100 -0.522 0.000 1.063 258 T CB 1.079 69.594 68.868 -0.588 0.000 0.992 258 T HN -0.025 nan 8.240 nan 0.000 0.483 259 P HA 0.236 nan 4.420 nan 0.000 0.271 259 P C 0.110 177.346 177.300 -0.108 0.000 1.216 259 P CA -0.552 62.469 63.100 -0.132 0.000 0.771 259 P CB 0.217 31.919 31.700 0.003 0.000 0.864 260 F N 0.318 120.272 119.950 0.006 0.000 2.216 260 F HA -0.096 4.431 4.527 -0.001 0.000 0.300 260 F C 1.501 177.126 175.800 -0.291 0.000 1.085 260 F CA 1.388 59.292 58.000 -0.159 0.000 1.326 260 F CB -0.828 38.025 39.000 -0.244 0.000 1.027 260 F HN 0.397 nan 8.300 nan 0.000 0.497 261 Y N -0.733 119.698 120.300 0.218 0.000 2.468 261 Y HA 0.191 4.741 4.550 -0.001 0.000 0.268 261 Y C 0.583 176.498 175.900 0.025 0.000 1.177 261 Y CA -0.313 57.865 58.100 0.130 0.000 1.265 261 Y CB -0.164 38.395 38.460 0.165 0.000 1.103 261 Y HN -0.162 nan 8.280 nan 0.000 0.522 262 E N 0.054 120.304 120.200 0.084 0.000 2.263 262 E HA 0.304 4.654 4.350 -0.001 0.000 0.264 262 E C -0.452 176.091 176.600 -0.094 0.000 0.923 262 E CA -0.677 55.716 56.400 -0.012 0.000 0.802 262 E CB 1.675 31.375 29.700 0.001 0.000 1.228 262 E HN 0.069 nan 8.360 nan 0.000 0.417 263 Q N 0.002 119.705 119.800 -0.163 0.000 2.171 263 Q HA 0.576 4.915 4.340 -0.001 0.000 0.217 263 Q C 0.243 176.187 176.000 -0.094 0.000 0.995 263 Q CA -0.625 55.060 55.803 -0.196 0.000 0.979 263 Q CB 1.108 29.636 28.738 -0.350 0.000 1.152 263 Q HN 0.672 nan 8.270 nan 0.000 0.525 264 G N 0.000 108.764 108.800 -0.060 0.000 5.446 264 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 264 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 264 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925