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 2X_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcVREGSKDL GDVYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 D N 2.820 123.222 120.400 0.003 0.000 2.399 1 D HA 0.210 4.850 4.640 0.000 0.000 0.241 1 D C -0.129 176.178 176.300 0.012 0.000 1.133 1 D CA 0.154 54.157 54.000 0.004 0.000 0.890 1 D CB 0.791 41.594 40.800 0.006 0.000 1.201 1 D HN 0.618 nan 8.370 nan 0.000 0.432 2 c N 1.247 119.856 118.600 0.014 0.000 2.703 2 c HA 0.140 4.710 4.570 0.000 0.000 0.411 2 c C 1.304 175.421 174.090 0.045 0.000 1.290 2 c CA -0.497 55.855 56.329 0.038 0.000 2.054 2 c CB 0.207 42.745 42.510 0.047 0.000 2.732 2 c HN 0.548 nan 8.230 nan 0.000 0.650 3 S N 0.867 116.607 115.700 0.067 0.000 2.549 3 S HA 0.158 4.628 4.470 0.000 0.000 0.283 3 S C 1.212 175.794 174.600 -0.031 0.000 1.320 3 S CA 0.125 58.334 58.200 0.015 0.000 1.058 3 S CB 0.532 63.736 63.200 0.007 0.000 0.882 3 S HN 0.960 nan 8.310 nan 0.000 0.498 4 T N 1.408 115.947 114.554 -0.026 0.000 3.122 4 T HA 0.188 4.538 4.350 0.000 0.000 0.250 4 T C 0.589 175.258 174.700 -0.051 0.000 1.067 4 T CA 0.015 62.094 62.100 -0.034 0.000 0.966 4 T CB -0.681 68.178 68.868 -0.015 0.000 1.002 4 T HN 0.663 nan 8.240 nan 0.000 0.542 5 N N 0.637 119.299 118.700 -0.062 0.000 2.920 5 N HA 0.344 5.084 4.740 0.000 0.000 0.310 5 N C -1.215 174.241 175.510 -0.089 0.000 1.384 5 N CA -0.407 52.611 53.050 -0.053 0.000 1.083 5 N CB 0.050 38.522 38.487 -0.024 0.000 1.389 5 N HN 0.285 nan 8.380 nan 0.000 0.521 6 I N 0.590 121.081 120.570 -0.132 0.000 2.466 6 I HA 0.378 4.548 4.170 0.000 0.000 0.289 6 I C -1.062 174.995 176.117 -0.099 0.000 1.026 6 I CA -0.441 60.754 61.300 -0.176 0.000 1.078 6 I CB 1.795 39.544 38.000 -0.419 0.000 1.249 6 I HN -0.096 nan 8.210 nan 0.000 0.429 7 S N 7.392 123.052 115.700 -0.067 0.000 2.568 7 S HA 0.699 5.169 4.470 0.000 0.000 0.293 7 S C -2.721 171.859 174.600 -0.034 0.000 1.089 7 S CA -1.140 57.035 58.200 -0.040 0.000 0.945 7 S CB 1.782 64.966 63.200 -0.026 0.000 1.077 7 S HN 0.433 nan 8.310 nan 0.000 0.485 8 P HA 0.181 nan 4.420 nan 0.000 0.268 8 P C -0.897 176.397 177.300 -0.011 0.000 1.205 8 P CA -0.139 62.951 63.100 -0.017 0.000 0.771 8 P CB 0.336 32.036 31.700 0.001 0.000 0.858 9 K N 2.579 122.972 120.400 -0.012 0.000 2.206 9 K HA 0.302 4.622 4.320 0.000 0.000 0.264 9 K C 0.110 176.715 176.600 0.008 0.000 0.967 9 K CA -0.600 55.684 56.287 -0.005 0.000 0.844 9 K CB 1.512 34.006 32.500 -0.010 0.000 1.099 9 K HN 0.479 nan 8.250 nan 0.000 0.441 10 Q N -0.441 119.368 119.800 0.014 0.000 2.212 10 Q HA 0.373 4.713 4.340 0.000 0.000 0.238 10 Q C 0.686 176.699 176.000 0.022 0.000 0.955 10 Q CA 0.073 55.891 55.803 0.024 0.000 0.906 10 Q CB 1.508 30.261 28.738 0.025 0.000 1.215 10 Q HN 0.941 nan 8.270 nan 0.000 0.478 11 G N 0.232 109.050 108.800 0.030 0.000 2.201 11 G HA2 -0.190 3.770 3.960 0.000 0.000 0.212 11 G HA3 -0.190 3.770 3.960 0.000 0.000 0.212 11 G C -0.168 174.753 174.900 0.034 0.000 0.994 11 G CA -0.445 44.672 45.100 0.029 0.000 0.644 11 G HN 0.373 nan 8.290 nan 0.000 0.508 12 L N 0.893 122.138 121.223 0.037 0.000 2.375 12 L HA 0.576 4.916 4.340 0.000 0.000 0.268 12 L C -0.154 176.759 176.870 0.072 0.000 1.058 12 L CA -0.955 53.911 54.840 0.043 0.000 0.803 12 L CB 1.144 43.215 42.059 0.021 0.000 1.212 12 L HN 0.051 nan 8.230 nan 0.000 0.451 13 D N 1.179 121.631 120.400 0.087 0.000 2.411 13 D HA 0.056 4.696 4.640 0.000 0.000 0.225 13 D C 0.918 177.317 176.300 0.165 0.000 1.156 13 D CA -0.313 53.756 54.000 0.115 0.000 0.874 13 D CB 1.078 41.943 40.800 0.107 0.000 1.034 13 D HN 0.524 nan 8.370 nan 0.000 0.502 14 K N 2.853 123.374 120.400 0.202 0.000 2.209 14 K HA -0.132 4.188 4.320 0.000 0.000 0.204 14 K C 1.505 178.327 176.600 0.371 0.000 1.048 14 K CA 1.157 57.634 56.287 0.316 0.000 0.940 14 K CB -0.024 32.742 32.500 0.443 0.000 0.729 14 K HN 0.203 nan 8.250 nan 0.000 0.451 15 A N 1.885 124.865 122.820 0.268 0.000 2.019 15 A HA -0.095 4.225 4.320 0.000 0.000 0.219 15 A C 1.749 179.463 177.584 0.216 0.000 1.164 15 A CA 1.134 53.310 52.037 0.232 0.000 0.644 15 A CB -0.215 18.875 19.000 0.150 0.000 0.805 15 A HN 0.220 nan 8.150 nan 0.000 0.449 16 K N -1.644 118.890 120.400 0.224 0.000 2.296 16 K HA -0.047 4.274 4.320 0.000 0.000 0.200 16 K C 1.665 178.494 176.600 0.381 0.000 1.048 16 K CA 1.080 57.523 56.287 0.259 0.000 0.966 16 K CB -0.392 32.247 32.500 0.231 0.000 0.754 16 K HN 0.688 nan 8.250 nan 0.000 0.466 17 Y N 0.390 120.811 120.300 0.202 0.000 2.262 17 Y HA 0.043 4.593 4.550 0.000 0.000 0.295 17 Y C 0.437 176.453 175.900 0.194 0.000 1.121 17 Y CA 0.458 58.662 58.100 0.173 0.000 1.144 17 Y CB 0.103 38.441 38.460 -0.203 0.000 1.043 17 Y HN -0.211 nan 8.280 nan 0.000 0.528 18 F N 1.469 121.520 119.950 0.167 0.000 2.626 18 F HA 0.387 4.914 4.527 0.000 0.000 0.353 18 F C 0.215 175.999 175.800 -0.026 0.000 1.230 18 F CA -0.043 57.972 58.000 0.025 0.000 1.298 18 F CB -0.025 39.041 39.000 0.110 0.000 1.670 18 F HN -0.155 nan 8.300 nan 0.000 0.633 19 S N 0.502 116.200 115.700 -0.004 0.000 2.543 19 S HA 0.649 5.119 4.470 0.000 0.000 0.273 19 S C 0.110 174.489 174.600 -0.367 0.000 1.152 19 S CA -0.024 58.099 58.200 -0.128 0.000 0.910 19 S CB 0.919 64.069 63.200 -0.083 0.000 1.105 19 S HN 1.032 nan 8.310 nan 0.000 0.465 20 G N 4.369 112.940 108.800 -0.381 0.000 2.574 20 G HA2 -0.217 3.743 3.960 0.000 0.000 0.282 20 G HA3 -0.217 3.743 3.960 0.000 0.000 0.282 20 G C -0.504 174.108 174.900 -0.480 0.000 1.257 20 G CA 0.739 45.549 45.100 -0.483 0.000 0.956 20 G HN 1.234 nan 8.290 nan 0.000 0.560 21 K N -1.414 118.685 120.400 -0.502 0.000 2.340 21 K HA 0.703 5.023 4.320 0.000 0.000 0.244 21 K C -1.370 174.854 176.600 -0.628 0.000 0.973 21 K CA -1.218 54.754 56.287 -0.526 0.000 0.828 21 K CB 1.901 34.161 32.500 -0.400 0.000 1.226 21 K HN 0.586 nan 8.250 nan 0.000 0.437 22 W N 0.748 121.751 121.300 -0.496 0.000 2.666 22 W HA 0.413 5.073 4.660 -0.000 0.000 0.334 22 W C -1.089 175.174 176.519 -0.426 0.000 1.051 22 W CA -0.825 56.256 57.345 -0.441 0.000 1.224 22 W CB 1.459 30.527 29.460 -0.654 0.000 1.405 22 W HN 0.420 nan 8.180 nan 0.000 0.513 23 Y N 1.249 121.668 120.300 0.198 0.000 2.393 23 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 23 Y C 0.176 176.216 175.900 0.233 0.000 0.988 23 Y CA -1.268 56.921 58.100 0.147 0.000 1.078 23 Y CB 1.277 39.729 38.460 -0.013 0.000 1.203 23 Y HN -0.040 nan 8.280 nan 0.000 0.453 24 V N 3.198 123.361 119.914 0.416 0.000 2.415 24 V HA 0.004 4.124 4.120 0.000 0.000 0.267 24 V C 0.912 177.213 176.094 0.346 0.000 1.042 24 V CA 0.520 63.037 62.300 0.362 0.000 1.000 24 V CB 0.436 32.454 31.823 0.324 0.000 1.015 24 V HN 1.088 nan 8.190 nan 0.000 0.478 25 T N 1.371 116.099 114.554 0.290 0.000 3.009 25 T HA 0.072 4.422 4.350 0.000 0.000 0.258 25 T C 0.458 175.109 174.700 -0.081 0.000 1.063 25 T CA 0.573 62.751 62.100 0.129 0.000 1.139 25 T CB -0.023 68.941 68.868 0.159 0.000 0.890 25 T HN 0.684 nan 8.240 nan 0.000 0.471 26 H N 0.379 119.599 119.070 0.251 0.000 2.947 26 H HA 0.554 5.110 4.556 0.000 0.000 0.354 26 H C -1.351 174.292 175.328 0.525 0.000 1.085 26 H CA -1.379 54.836 56.048 0.279 0.000 1.253 26 H CB 1.350 31.182 29.762 0.117 0.000 1.757 26 H HN 0.380 nan 8.280 nan 0.000 0.523 27 F N 1.194 121.435 119.950 0.486 0.000 2.576 27 F HA 0.688 5.215 4.527 0.000 0.000 0.313 27 F C -1.845 173.938 175.800 -0.029 0.000 1.078 27 F CA -1.395 56.778 58.000 0.289 0.000 0.921 27 F CB 1.302 40.393 39.000 0.151 0.000 1.232 27 F HN 0.370 nan 8.300 nan 0.000 0.459 28 L N 3.422 124.545 121.223 -0.167 0.000 2.388 28 L HA 0.469 4.809 4.340 0.000 0.000 0.267 28 L C -1.485 175.377 176.870 -0.015 0.000 0.995 28 L CA -0.093 54.467 54.840 -0.466 0.000 0.864 28 L CB 0.886 42.217 42.059 -1.213 0.000 1.216 28 L HN 0.772 nan 8.230 nan 0.000 0.430 29 D N 3.353 123.814 120.400 0.102 0.000 2.427 29 D HA 0.231 4.871 4.640 0.000 0.000 0.226 29 D C 0.643 176.968 176.300 0.043 0.000 1.076 29 D CA -0.210 53.844 54.000 0.090 0.000 0.849 29 D CB 1.328 42.207 40.800 0.131 0.000 1.052 29 D HN 0.486 nan 8.370 nan 0.000 0.515 30 K N 1.698 122.116 120.400 0.029 0.000 2.362 30 K HA -0.093 4.227 4.320 0.000 0.000 0.200 30 K C 0.359 176.971 176.600 0.020 0.000 1.046 30 K CA 0.283 56.579 56.287 0.015 0.000 0.952 30 K CB 0.133 32.649 32.500 0.026 0.000 0.753 30 K HN 0.380 nan 8.250 nan 0.000 0.466 31 D N 1.736 122.152 120.400 0.027 0.000 2.412 31 D HA -0.027 4.613 4.640 0.000 0.000 0.257 31 D C -1.572 174.743 176.300 0.026 0.000 1.217 31 D CA -1.750 52.263 54.000 0.023 0.000 0.897 31 D CB 1.110 41.921 40.800 0.019 0.000 1.132 31 D HN 0.028 nan 8.370 nan 0.000 0.493 32 P HA -0.044 nan 4.420 nan 0.000 0.249 32 P C 0.901 178.213 177.300 0.020 0.000 1.229 32 P CA 0.371 63.482 63.100 0.019 0.000 0.788 32 P CB 0.368 32.076 31.700 0.012 0.000 1.072 33 Q N -0.008 119.803 119.800 0.018 0.000 2.389 33 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 33 Q C 0.430 176.443 176.000 0.022 0.000 0.944 33 Q CA 0.165 55.977 55.803 0.016 0.000 0.908 33 Q CB 0.133 28.877 28.738 0.010 0.000 1.002 33 Q HN -0.009 nan 8.270 nan 0.000 0.493 34 V N 1.413 121.347 119.914 0.034 0.000 2.763 34 V HA -0.064 4.056 4.120 0.000 0.000 0.306 34 V C 1.359 177.485 176.094 0.054 0.000 1.059 34 V CA 1.256 63.587 62.300 0.051 0.000 1.138 34 V CB 1.333 33.202 31.823 0.076 0.000 0.940 34 V HN 0.572 nan 8.190 nan 0.000 0.489 35 T N -0.376 114.210 114.554 0.053 0.000 3.058 35 T HA 0.152 4.502 4.350 0.000 0.000 0.247 35 T C 0.359 175.090 174.700 0.052 0.000 0.987 35 T CA -0.334 61.792 62.100 0.043 0.000 1.062 35 T CB 0.110 68.989 68.868 0.018 0.000 1.048 35 T HN 0.529 nan 8.240 nan 0.000 0.468 36 D N 2.650 123.081 120.400 0.051 0.000 2.382 36 D HA 0.344 4.984 4.640 0.000 0.000 0.245 36 D C -0.162 176.187 176.300 0.082 0.000 1.120 36 D CA 0.199 54.197 54.000 -0.003 0.000 0.890 36 D CB 0.868 41.629 40.800 -0.064 0.000 1.201 36 D HN 0.482 nan 8.370 nan 0.000 0.433 37 Q N 1.050 120.856 119.800 0.009 0.000 2.309 37 Q HA 0.460 4.800 4.340 0.000 0.000 0.264 37 Q C -0.983 174.965 176.000 -0.086 0.000 1.008 37 Q CA -0.767 55.139 55.803 0.173 0.000 0.853 37 Q CB 1.728 30.623 28.738 0.262 0.000 1.314 37 Q HN 0.407 nan 8.270 nan 0.000 0.448 38 Y N -0.363 119.848 120.300 -0.148 0.000 2.562 38 Y HA 0.440 4.990 4.550 0.000 0.000 0.343 38 Y C -0.257 175.588 175.900 -0.092 0.000 1.025 38 Y CA -0.823 57.157 58.100 -0.199 0.000 1.082 38 Y CB 1.522 39.800 38.460 -0.303 0.000 1.264 38 Y HN 0.614 nan 8.280 nan 0.000 0.478 39 c N 0.861 119.535 118.600 0.124 0.000 2.397 39 c HA 0.825 5.395 4.570 0.000 0.000 0.343 39 c C 0.076 174.226 174.090 0.100 0.000 1.188 39 c CA -0.728 55.694 56.329 0.155 0.000 1.992 39 c CB 1.163 43.700 42.510 0.045 0.000 2.358 39 c HN 0.761 nan 8.230 nan 0.000 0.518 40 S N 0.779 116.612 115.700 0.223 0.000 2.541 40 S HA 0.849 5.319 4.470 0.000 0.000 0.271 40 S C -0.900 173.933 174.600 0.388 0.000 1.133 40 S CA -0.281 57.992 58.200 0.121 0.000 0.876 40 S CB 1.478 64.536 63.200 -0.237 0.000 1.105 40 S HN 1.207 nan 8.310 nan 0.000 0.470 41 S N 2.398 118.331 115.700 0.389 0.000 2.556 41 S HA 0.935 5.405 4.470 0.000 0.000 0.271 41 S C -1.094 173.729 174.600 0.372 0.000 1.135 41 S CA -0.793 57.553 58.200 0.244 0.000 0.858 41 S CB 1.407 64.561 63.200 -0.076 0.000 1.114 41 S HN 1.449 nan 8.310 nan 0.000 0.468 42 F N -1.811 118.180 119.950 0.068 0.000 2.713 42 F HA 0.825 5.352 4.527 0.000 0.000 0.311 42 F C -1.427 174.435 175.800 0.103 0.000 1.141 42 F CA -0.837 57.248 58.000 0.141 0.000 0.939 42 F CB 1.224 40.331 39.000 0.178 0.000 1.325 42 F HN 0.512 nan 8.300 nan 0.000 0.453 43 T N 3.064 117.708 114.554 0.149 0.000 2.934 43 T HA 0.488 4.838 4.350 0.000 0.000 0.328 43 T C -3.111 171.675 174.700 0.142 0.000 1.068 43 T CA -1.124 60.956 62.100 -0.034 0.000 1.018 43 T CB 1.418 70.245 68.868 -0.067 0.000 1.009 43 T HN 0.477 nan 8.240 nan 0.000 0.471 44 P HA 0.702 nan 4.420 nan 0.000 0.298 44 P C -0.816 176.688 177.300 0.340 0.000 1.314 44 P CA -0.922 62.403 63.100 0.375 0.000 0.854 44 P CB 1.594 33.602 31.700 0.513 0.000 1.019 45 R N 0.905 121.538 120.500 0.222 0.000 2.837 45 R HA 0.676 5.016 4.340 0.000 0.000 0.271 45 R C -0.413 175.682 176.300 -0.342 0.000 0.993 45 R CA -0.698 55.410 56.100 0.014 0.000 0.931 45 R CB 1.870 32.152 30.300 -0.029 0.000 1.206 45 R HN 0.398 nan 8.270 nan 0.000 0.474 46 E N 0.750 120.643 120.200 -0.513 0.000 2.290 46 E HA 0.370 4.720 4.350 0.000 0.000 0.274 46 E C -1.672 174.732 176.600 -0.327 0.000 0.889 46 E CA -0.285 55.726 56.400 -0.649 0.000 0.760 46 E CB 2.145 31.075 29.700 -1.284 0.000 1.206 46 E HN 0.394 nan 8.360 nan 0.000 0.419 47 S N 3.972 119.536 115.700 -0.227 0.000 2.779 47 S HA 0.287 4.758 4.470 0.000 0.000 0.293 47 S C -0.652 173.885 174.600 -0.105 0.000 1.150 47 S CA -0.217 57.903 58.200 -0.133 0.000 1.057 47 S CB 0.542 63.684 63.200 -0.097 0.000 1.021 47 S HN 0.681 nan 8.310 nan 0.000 0.485 48 D N 3.594 123.946 120.400 -0.081 0.000 2.723 48 D HA -0.156 4.484 4.640 0.000 0.000 0.236 48 D C 1.001 177.269 176.300 -0.053 0.000 1.138 48 D CA 2.532 56.501 54.000 -0.052 0.000 0.676 48 D CB -1.279 39.498 40.800 -0.040 0.000 1.069 48 D HN 1.523 nan 8.370 nan 0.000 0.430 49 G N -1.719 107.038 108.800 -0.071 0.000 2.199 49 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 49 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 49 G C 0.492 175.347 174.900 -0.075 0.000 0.982 49 G CA 0.485 45.551 45.100 -0.056 0.000 0.632 49 G HN 0.731 nan 8.290 nan 0.000 0.529 50 T N 1.143 115.635 114.554 -0.104 0.000 2.767 50 T HA 0.575 4.925 4.350 0.000 0.000 0.284 50 T C 0.194 174.781 174.700 -0.189 0.000 0.973 50 T CA -0.312 61.724 62.100 -0.107 0.000 0.996 50 T CB 2.417 71.240 68.868 -0.075 0.000 0.927 50 T HN 0.395 nan 8.240 nan 0.000 0.456 51 V N 4.296 124.083 119.914 -0.212 0.000 2.481 51 V HA 0.561 4.681 4.120 0.000 0.000 0.286 51 V C 0.158 176.155 176.094 -0.161 0.000 1.042 51 V CA -0.554 61.558 62.300 -0.313 0.000 0.928 51 V CB 1.500 32.979 31.823 -0.574 0.000 0.986 51 V HN 0.728 nan 8.190 nan 0.000 0.462 52 K N 4.078 124.423 120.400 -0.093 0.000 2.501 52 K HA 0.620 4.940 4.320 0.000 0.000 0.252 52 K C -1.202 175.460 176.600 0.105 0.000 0.934 52 K CA -0.590 55.710 56.287 0.022 0.000 0.797 52 K CB 2.172 34.677 32.500 0.009 0.000 1.270 52 K HN 0.950 nan 8.250 nan 0.000 0.431 53 E N 2.000 122.320 120.200 0.200 0.000 2.366 53 E HA 0.605 4.955 4.350 0.000 0.000 0.278 53 E C -1.657 175.116 176.600 0.288 0.000 0.923 53 E CA -1.316 55.259 56.400 0.291 0.000 0.761 53 E CB 1.890 31.879 29.700 0.481 0.000 1.231 53 E HN 0.483 nan 8.360 nan 0.000 0.443 54 A N 2.662 125.634 122.820 0.253 0.000 2.276 54 A HA 0.610 4.930 4.320 0.000 0.000 0.316 54 A C -1.129 176.759 177.584 0.505 0.000 1.229 54 A CA -0.697 51.505 52.037 0.274 0.000 0.851 54 A CB 0.783 19.712 19.000 -0.120 0.000 1.165 54 A HN 0.485 nan 8.150 nan 0.000 0.513 55 L N 2.478 124.082 121.223 0.634 0.000 2.381 55 L HA 0.773 5.113 4.340 0.000 0.000 0.268 55 L C -1.325 175.809 176.870 0.439 0.000 0.997 55 L CA -0.612 54.513 54.840 0.474 0.000 0.818 55 L CB 1.816 44.009 42.059 0.223 0.000 1.310 55 L HN 0.666 nan 8.230 nan 0.000 0.416 56 Y N 2.967 123.315 120.300 0.080 0.000 2.442 56 Y HA 0.661 5.211 4.550 0.000 0.000 0.344 56 Y C -1.427 174.268 175.900 -0.342 0.000 0.976 56 Y CA -0.482 57.474 58.100 -0.240 0.000 1.040 56 Y CB 1.359 39.709 38.460 -0.184 0.000 1.228 56 Y HN 0.794 nan 8.280 nan 0.000 0.451 57 H N 4.536 122.828 119.070 -1.297 0.000 2.538 57 H HA 0.378 4.934 4.556 0.000 0.000 0.353 57 H C -1.919 172.669 175.328 -1.234 0.000 1.109 57 H CA -0.705 54.663 56.048 -1.134 0.000 1.192 57 H CB 1.636 30.545 29.762 -1.422 0.000 1.555 57 H HN 0.638 nan 8.280 nan 0.000 0.518 58 Y N 2.603 122.498 120.300 -0.675 0.000 2.331 58 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 58 Y C -0.716 174.977 175.900 -0.345 0.000 0.960 58 Y CA -1.063 56.749 58.100 -0.478 0.000 1.130 58 Y CB 1.044 39.298 38.460 -0.344 0.000 1.164 58 Y HN 0.617 nan 8.280 nan 0.000 0.458 59 N N 4.761 122.906 118.700 -0.926 0.000 2.402 59 N HA 0.164 4.904 4.740 0.000 0.000 0.252 59 N C 0.497 175.311 175.510 -1.160 0.000 1.118 59 N CA 0.689 53.011 53.050 -1.213 0.000 0.945 59 N CB 1.459 39.426 38.487 -0.866 0.000 1.147 59 N HN 0.919 nan 8.380 nan 0.000 0.495 60 A N 4.200 126.516 122.820 -0.839 0.000 2.067 60 A HA -0.113 4.207 4.320 0.000 0.000 0.219 60 A C 1.717 179.100 177.584 -0.334 0.000 1.158 60 A CA 1.110 52.842 52.037 -0.509 0.000 0.661 60 A CB -0.144 18.787 19.000 -0.114 0.000 0.801 60 A HN 0.713 nan 8.150 nan 0.000 0.452 61 N N -0.225 118.272 118.700 -0.338 0.000 2.251 61 N HA -0.018 4.722 4.740 0.000 0.000 0.181 61 N C 1.475 176.865 175.510 -0.201 0.000 1.019 61 N CA 1.238 54.166 53.050 -0.204 0.000 0.862 61 N CB -0.083 38.306 38.487 -0.163 0.000 0.992 61 N HN 0.450 nan 8.380 nan 0.000 0.429 62 K N 0.562 120.797 120.400 -0.276 0.000 2.379 62 K HA 0.179 4.499 4.320 0.000 0.000 0.194 62 K C -0.285 176.199 176.600 -0.194 0.000 1.031 62 K CA 0.147 56.314 56.287 -0.200 0.000 1.037 62 K CB 0.390 32.783 32.500 -0.178 0.000 0.824 62 K HN 0.037 nan 8.250 nan 0.000 0.516 63 K N 1.495 121.707 120.400 -0.314 0.000 3.071 63 K HA -0.159 4.161 4.320 0.000 0.000 0.265 63 K C -0.374 176.162 176.600 -0.106 0.000 1.060 63 K CA 1.006 57.162 56.287 -0.219 0.000 0.767 63 K CB -2.142 30.361 32.500 0.004 0.000 1.241 63 K HN 0.444 nan 8.250 nan 0.000 0.486 64 T N -2.495 111.917 114.554 -0.236 0.000 2.940 64 T HA 0.735 5.085 4.350 0.000 0.000 0.288 64 T C -0.040 174.609 174.700 -0.085 0.000 1.045 64 T CA -0.280 61.780 62.100 -0.067 0.000 1.018 64 T CB 2.326 71.168 68.868 -0.042 0.000 1.151 64 T HN 0.225 nan 8.240 nan 0.000 0.529 65 S N 0.218 115.933 115.700 0.026 0.000 2.588 65 S HA 0.879 5.349 4.470 0.000 0.000 0.275 65 S C -1.225 173.363 174.600 -0.020 0.000 1.130 65 S CA -1.112 57.009 58.200 -0.132 0.000 0.855 65 S CB 1.430 64.546 63.200 -0.140 0.000 1.116 65 S HN 1.245 nan 8.310 nan 0.000 0.472 66 F N -1.503 118.244 119.950 -0.339 0.000 2.645 66 F HA 0.864 5.391 4.527 0.000 0.000 0.310 66 F C -2.109 173.500 175.800 -0.319 0.000 1.102 66 F CA -1.442 56.445 58.000 -0.189 0.000 0.952 66 F CB 0.788 39.724 39.000 -0.105 0.000 1.326 66 F HN 0.599 nan 8.300 nan 0.000 0.456 67 Y N 0.818 121.183 120.300 0.108 0.000 2.462 67 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 67 Y C -0.743 175.290 175.900 0.222 0.000 0.976 67 Y CA -0.893 57.203 58.100 -0.006 0.000 1.044 67 Y CB 2.396 40.701 38.460 -0.259 0.000 1.230 67 Y HN 0.716 nan 8.280 nan 0.000 0.455 68 N N 1.371 120.342 118.700 0.452 0.000 2.416 68 N HA 0.675 5.415 4.740 0.000 0.000 0.276 68 N C -1.853 173.936 175.510 0.465 0.000 1.261 68 N CA -0.716 52.590 53.050 0.426 0.000 0.790 68 N CB 2.337 41.031 38.487 0.344 0.000 1.554 68 N HN 0.432 nan 8.380 nan 0.000 0.481 69 I N 0.598 121.403 120.570 0.391 0.000 2.436 69 I HA 0.538 4.708 4.170 0.000 0.000 0.289 69 I C 0.070 176.400 176.117 0.354 0.000 1.010 69 I CA -0.631 60.872 61.300 0.338 0.000 1.098 69 I CB 1.837 39.988 38.000 0.253 0.000 1.266 69 I HN 0.547 nan 8.210 nan 0.000 0.434 70 G N 4.280 113.308 108.800 0.380 0.000 2.388 70 G HA2 0.640 4.600 3.960 0.000 0.000 0.330 70 G HA3 0.640 4.600 3.960 0.000 0.000 0.330 70 G C -1.295 173.754 174.900 0.248 0.000 1.142 70 G CA -0.255 45.100 45.100 0.425 0.000 0.908 70 G HN 0.633 nan 8.290 nan 0.000 0.473 71 E N 0.441 120.738 120.200 0.160 0.000 2.304 71 E HA 0.615 4.965 4.350 0.000 0.000 0.277 71 E C -0.321 176.298 176.600 0.032 0.000 0.898 71 E CA -0.727 55.717 56.400 0.073 0.000 0.764 71 E CB 1.929 31.666 29.700 0.061 0.000 1.216 71 E HN 0.888 nan 8.360 nan 0.000 0.419 72 G N 2.622 111.423 108.800 0.002 0.000 2.548 72 G HA2 0.325 4.285 3.960 0.000 0.000 0.301 72 G HA3 0.325 4.285 3.960 0.000 0.000 0.301 72 G C -1.451 173.450 174.900 0.001 0.000 1.349 72 G CA -0.859 44.250 45.100 0.014 0.000 0.792 72 G HN 0.352 nan 8.290 nan 0.000 0.481 73 K N -0.029 120.390 120.400 0.032 0.000 2.172 73 K HA 0.437 4.757 4.320 0.000 0.000 0.276 73 K C -0.590 176.059 176.600 0.081 0.000 1.013 73 K CA -0.688 55.616 56.287 0.029 0.000 0.913 73 K CB 2.227 34.744 32.500 0.029 0.000 1.055 73 K HN 0.288 nan 8.250 nan 0.000 0.461 74 L N 3.644 124.903 121.223 0.060 0.000 2.410 74 L HA 0.015 4.355 4.340 0.000 0.000 0.273 74 L C 0.052 176.994 176.870 0.120 0.000 1.144 74 L CA 0.468 55.388 54.840 0.133 0.000 0.863 74 L CB 0.163 42.277 42.059 0.092 0.000 1.140 74 L HN 0.457 nan 8.230 nan 0.000 0.463 75 E N 2.614 122.900 120.200 0.144 0.000 2.413 75 E HA -0.007 4.343 4.350 0.000 0.000 0.263 75 E C 1.095 177.744 176.600 0.081 0.000 1.015 75 E CA 0.705 57.162 56.400 0.094 0.000 0.916 75 E CB 0.902 30.652 29.700 0.084 0.000 0.947 75 E HN 0.758 nan 8.360 nan 0.000 0.440 76 S N 0.880 116.614 115.700 0.058 0.000 2.453 76 S HA -0.134 4.336 4.470 0.000 0.000 0.231 76 S C 1.642 176.271 174.600 0.047 0.000 1.005 76 S CA 0.939 59.169 58.200 0.051 0.000 0.949 76 S CB -0.057 63.165 63.200 0.037 0.000 0.774 76 S HN 0.427 nan 8.310 nan 0.000 0.510 77 S N 0.427 116.153 115.700 0.043 0.000 2.527 77 S HA 0.535 5.005 4.470 0.000 0.000 0.222 77 S C 0.930 175.551 174.600 0.035 0.000 0.985 77 S CA 0.160 58.380 58.200 0.033 0.000 0.921 77 S CB -0.190 63.025 63.200 0.025 0.000 0.772 77 S HN 1.063 nan 8.310 nan 0.000 0.529 78 G N 0.255 109.084 108.800 0.048 0.000 2.317 78 G HA2 0.371 4.331 3.960 0.000 0.000 0.293 78 G HA3 0.371 4.331 3.960 0.000 0.000 0.293 78 G C -1.909 173.032 174.900 0.069 0.000 1.287 78 G CA -0.821 44.307 45.100 0.047 0.000 0.850 78 G HN 0.281 nan 8.290 nan 0.000 0.515 79 L N 1.461 122.713 121.223 0.048 0.000 2.404 79 L HA 0.641 4.981 4.340 0.000 0.000 0.277 79 L C 0.294 177.171 176.870 0.012 0.000 1.184 79 L CA 0.290 55.165 54.840 0.059 0.000 1.013 79 L CB -0.464 41.587 42.059 -0.014 0.000 1.318 79 L HN 0.674 nan 8.230 nan 0.000 0.435 80 Q N 3.621 123.486 119.800 0.108 0.000 2.426 80 Q HA 0.477 4.817 4.340 0.000 0.000 0.278 80 Q C -2.046 174.074 176.000 0.199 0.000 1.007 80 Q CA -0.797 55.018 55.803 0.020 0.000 0.850 80 Q CB 2.194 30.924 28.738 -0.013 0.000 1.427 80 Q HN 0.466 nan 8.270 nan 0.000 0.391 81 Y N -1.899 118.433 120.300 0.054 0.000 2.552 81 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 81 Y C -1.197 174.685 175.900 -0.030 0.000 1.094 81 Y CA -0.977 57.147 58.100 0.040 0.000 1.028 81 Y CB 1.979 40.498 38.460 0.098 0.000 1.321 81 Y HN 0.327 nan 8.280 nan 0.000 0.456 82 T N 2.588 117.195 114.554 0.088 0.000 2.791 82 T HA 0.781 5.131 4.350 0.000 0.000 0.288 82 T C -0.489 174.176 174.700 -0.058 0.000 0.999 82 T CA -0.458 61.618 62.100 -0.039 0.000 0.952 82 T CB 0.795 69.655 68.868 -0.014 0.000 0.938 82 T HN 0.924 nan 8.240 nan 0.000 0.444 83 A N 3.855 126.519 122.820 -0.259 0.000 2.340 83 A HA 0.732 5.052 4.320 0.000 0.000 0.331 83 A C -0.094 177.425 177.584 -0.107 0.000 1.140 83 A CA -0.902 50.992 52.037 -0.237 0.000 0.801 83 A CB 1.002 19.718 19.000 -0.472 0.000 1.234 83 A HN 0.714 nan 8.150 nan 0.000 0.469 84 K N 0.492 120.908 120.400 0.026 0.000 2.098 84 K HA 0.525 4.845 4.320 0.000 0.000 0.261 84 K C -1.481 175.255 176.600 0.228 0.000 0.987 84 K CA -0.157 56.172 56.287 0.071 0.000 0.916 84 K CB 1.174 33.670 32.500 -0.006 0.000 1.039 84 K HN 0.706 nan 8.250 nan 0.000 0.455 85 Y N -0.842 119.551 120.300 0.156 0.000 2.457 85 Y HA 0.399 4.949 4.550 0.000 0.000 0.343 85 Y C -0.628 175.362 175.900 0.150 0.000 0.994 85 Y CA -1.417 56.811 58.100 0.213 0.000 1.031 85 Y CB 0.928 39.578 38.460 0.318 0.000 1.246 85 Y HN 0.436 nan 8.280 nan 0.000 0.449 86 K N 0.913 121.470 120.400 0.263 0.000 2.168 86 K HA 0.771 5.091 4.320 0.000 0.000 0.239 86 K C -1.029 175.730 176.600 0.266 0.000 0.999 86 K CA -0.792 55.606 56.287 0.186 0.000 0.900 86 K CB 1.748 34.326 32.500 0.131 0.000 1.111 86 K HN 0.667 nan 8.250 nan 0.000 0.452 87 T N 1.209 115.886 114.554 0.205 0.000 2.829 87 T HA 0.415 4.765 4.350 0.000 0.000 0.282 87 T C -0.308 174.513 174.700 0.202 0.000 0.990 87 T CA -0.747 61.488 62.100 0.225 0.000 1.028 87 T CB 1.174 70.141 68.868 0.165 0.000 0.951 87 T HN 0.543 nan 8.240 nan 0.000 0.460 88 V N 0.323 120.386 119.914 0.247 0.000 3.126 88 V HA 0.854 4.974 4.120 0.000 0.000 0.314 88 V C -0.640 175.546 176.094 0.154 0.000 1.138 88 V CA -1.335 61.087 62.300 0.203 0.000 1.034 88 V CB 2.058 34.038 31.823 0.262 0.000 1.075 88 V HN 0.814 nan 8.190 nan 0.000 0.442 89 D N 0.761 121.190 120.400 0.049 0.000 2.506 89 D HA 0.249 4.889 4.640 0.000 0.000 0.272 89 D C 1.011 177.060 176.300 -0.419 0.000 1.214 89 D CA -0.208 53.728 54.000 -0.105 0.000 1.067 89 D CB 0.737 41.515 40.800 -0.037 0.000 1.117 89 D HN 0.803 nan 8.370 nan 0.000 0.578 90 K N -0.545 119.462 120.400 -0.656 0.000 2.360 90 K HA -0.120 4.201 4.320 0.000 0.000 0.201 90 K C 0.808 177.318 176.600 -0.149 0.000 1.046 90 K CA 0.850 56.660 56.287 -0.795 0.000 0.945 90 K CB -0.192 32.014 32.500 -0.491 0.000 0.750 90 K HN 0.110 nan 8.250 nan 0.000 0.464 91 K N 1.039 121.398 120.400 -0.069 0.000 2.437 91 K HA 0.149 4.469 4.320 0.000 0.000 0.198 91 K C -0.348 176.283 176.600 0.052 0.000 1.024 91 K CA 0.023 56.319 56.287 0.015 0.000 1.148 91 K CB 0.353 32.855 32.500 0.004 0.000 0.860 91 K HN 0.163 nan 8.250 nan 0.000 0.515 92 K N -1.504 118.962 120.400 0.111 0.000 3.407 92 K HA -0.207 4.113 4.320 0.000 0.000 0.312 92 K C -0.257 176.401 176.600 0.096 0.000 1.302 92 K CA 0.574 56.952 56.287 0.151 0.000 0.931 92 K CB -2.056 30.489 32.500 0.075 0.000 1.257 92 K HN 0.314 nan 8.250 nan 0.000 0.454 93 A N 1.073 123.933 122.820 0.066 0.000 2.388 93 A HA 0.424 4.744 4.320 0.000 0.000 0.257 93 A C 0.617 178.245 177.584 0.074 0.000 1.095 93 A CA -0.361 51.709 52.037 0.055 0.000 0.791 93 A CB 0.633 19.655 19.000 0.036 0.000 1.029 93 A HN 0.099 nan 8.150 nan 0.000 0.489 94 V N 4.335 124.290 119.914 0.069 0.000 2.470 94 V HA 0.037 4.157 4.120 0.000 0.000 0.276 94 V C 1.173 177.307 176.094 0.066 0.000 1.040 94 V CA 0.326 62.673 62.300 0.078 0.000 1.008 94 V CB 0.454 32.317 31.823 0.067 0.000 0.990 94 V HN 0.856 nan 8.190 nan 0.000 0.477 95 L N 3.279 124.549 121.223 0.078 0.000 2.253 95 L HA 0.305 4.645 4.340 0.000 0.000 0.205 95 L C 1.031 177.932 176.870 0.052 0.000 1.078 95 L CA 0.719 55.598 54.840 0.064 0.000 0.805 95 L CB 0.052 42.157 42.059 0.076 0.000 0.963 95 L HN 0.521 nan 8.230 nan 0.000 0.459 96 K N 0.452 120.888 120.400 0.060 0.000 2.553 96 K HA 0.213 4.533 4.320 0.000 0.000 0.250 96 K C -0.785 175.840 176.600 0.041 0.000 0.953 96 K CA -0.560 55.751 56.287 0.040 0.000 0.800 96 K CB 1.976 34.496 32.500 0.033 0.000 1.243 96 K HN -0.192 nan 8.250 nan 0.000 0.435 97 E N 1.157 121.370 120.200 0.023 0.000 2.409 97 E HA 0.090 4.440 4.350 0.000 0.000 0.257 97 E C -0.161 176.430 176.600 -0.015 0.000 1.150 97 E CA -0.031 56.378 56.400 0.015 0.000 0.942 97 E CB 0.639 30.343 29.700 0.006 0.000 0.979 97 E HN 0.710 nan 8.360 nan 0.000 0.447 98 A N 1.876 124.679 122.820 -0.030 0.000 2.531 98 A HA -0.061 4.259 4.320 0.000 0.000 0.236 98 A C 0.286 177.795 177.584 -0.124 0.000 1.062 98 A CA -0.039 51.932 52.037 -0.111 0.000 0.760 98 A CB 0.068 19.008 19.000 -0.100 0.000 0.995 98 A HN 0.449 nan 8.150 nan 0.000 0.501 99 D N 1.741 122.025 120.400 -0.194 0.000 2.325 99 D HA 0.098 4.738 4.640 0.000 0.000 0.251 99 D C 0.785 176.997 176.300 -0.146 0.000 1.196 99 D CA -0.203 53.709 54.000 -0.145 0.000 0.866 99 D CB 0.675 41.389 40.800 -0.145 0.000 1.101 99 D HN 0.501 nan 8.370 nan 0.000 0.476 100 E N 2.882 123.029 120.200 -0.088 0.000 2.338 100 E HA -0.122 4.228 4.350 0.000 0.000 0.197 100 E C 1.005 177.571 176.600 -0.057 0.000 1.007 100 E CA 0.663 57.023 56.400 -0.068 0.000 0.849 100 E CB 0.234 29.909 29.700 -0.042 0.000 0.774 100 E HN 0.579 nan 8.360 nan 0.000 0.506 101 K N 0.421 120.787 120.400 -0.057 0.000 2.459 101 K HA 0.070 4.390 4.320 0.000 0.000 0.193 101 K C 0.425 177.008 176.600 -0.028 0.000 1.030 101 K CA 0.123 56.389 56.287 -0.035 0.000 1.026 101 K CB 0.125 32.609 32.500 -0.027 0.000 0.809 101 K HN 0.107 nan 8.250 nan 0.000 0.504 102 N N 0.631 119.292 118.700 -0.065 0.000 2.370 102 N HA 0.251 4.991 4.740 0.000 0.000 0.303 102 N C -0.994 174.529 175.510 0.021 0.000 1.103 102 N CA -0.532 52.501 53.050 -0.028 0.000 0.848 102 N CB 1.784 40.189 38.487 -0.136 0.000 1.235 102 N HN -0.042 nan 8.380 nan 0.000 0.496 103 S N 0.046 115.884 115.700 0.230 0.000 2.587 103 S HA 0.498 4.968 4.470 0.000 0.000 0.269 103 S C -1.755 173.067 174.600 0.370 0.000 1.154 103 S CA -1.005 57.356 58.200 0.269 0.000 0.824 103 S CB 0.915 64.165 63.200 0.085 0.000 1.118 103 S HN 0.621 nan 8.310 nan 0.000 0.462 104 Y N -1.243 119.166 120.300 0.183 0.000 2.477 104 Y HA 0.838 5.388 4.550 0.000 0.000 0.347 104 Y C -0.738 175.166 175.900 0.007 0.000 0.981 104 Y CA -0.967 57.153 58.100 0.033 0.000 1.033 104 Y CB 1.476 39.892 38.460 -0.074 0.000 1.245 104 Y HN 0.621 nan 8.280 nan 0.000 0.455 105 T N 5.395 119.977 114.554 0.048 0.000 2.758 105 T HA 0.449 4.799 4.350 0.000 0.000 0.285 105 T C -0.997 173.657 174.700 -0.076 0.000 0.981 105 T CA -0.471 61.596 62.100 -0.054 0.000 0.965 105 T CB 0.684 69.539 68.868 -0.022 0.000 0.927 105 T HN 0.771 nan 8.240 nan 0.000 0.448 106 L N 3.905 124.973 121.223 -0.259 0.000 2.287 106 L HA 0.589 4.929 4.340 0.000 0.000 0.287 106 L C -0.524 176.104 176.870 -0.403 0.000 1.022 106 L CA -0.271 54.354 54.840 -0.358 0.000 0.814 106 L CB 1.163 42.913 42.059 -0.514 0.000 1.217 106 L HN 0.568 nan 8.230 nan 0.000 0.420 107 T N 4.107 118.531 114.554 -0.217 0.000 2.786 107 T HA 0.389 4.739 4.350 0.000 0.000 0.283 107 T C -0.392 174.200 174.700 -0.181 0.000 0.992 107 T CA -0.391 61.610 62.100 -0.164 0.000 0.954 107 T CB 1.595 70.423 68.868 -0.067 0.000 0.934 107 T HN 0.261 nan 8.240 nan 0.000 0.440 108 V N 5.343 125.107 119.914 -0.251 0.000 2.432 108 V HA 0.246 4.366 4.120 0.000 0.000 0.271 108 V C 0.999 177.005 176.094 -0.147 0.000 1.046 108 V CA -0.232 61.891 62.300 -0.297 0.000 0.945 108 V CB 0.857 32.357 31.823 -0.538 0.000 0.992 108 V HN 0.861 nan 8.190 nan 0.000 0.471 109 L N 2.504 123.675 121.223 -0.087 0.000 2.463 109 L HA 0.405 4.745 4.340 0.000 0.000 0.219 109 L C 0.623 177.470 176.870 -0.038 0.000 1.088 109 L CA 0.459 55.280 54.840 -0.032 0.000 0.849 109 L CB 0.347 42.426 42.059 0.034 0.000 1.012 109 L HN 0.692 nan 8.230 nan 0.000 0.468 110 E N -0.145 120.020 120.200 -0.060 0.000 2.380 110 E HA 0.679 5.029 4.350 0.000 0.000 0.281 110 E C -1.823 174.745 176.600 -0.053 0.000 0.999 110 E CA -0.325 56.049 56.400 -0.043 0.000 0.800 110 E CB 2.028 31.708 29.700 -0.034 0.000 1.228 110 E HN 0.041 nan 8.360 nan 0.000 0.436 111 A N 3.022 125.841 122.820 -0.002 0.000 2.517 111 A HA 0.718 5.038 4.320 0.000 0.000 0.297 111 A C -1.556 176.090 177.584 0.103 0.000 1.050 111 A CA -0.324 51.743 52.037 0.050 0.000 0.694 111 A CB 1.095 20.169 19.000 0.125 0.000 1.277 111 A HN 0.689 nan 8.150 nan 0.000 0.400 112 D N -0.158 120.329 120.400 0.146 0.000 2.837 112 D HA 0.367 5.007 4.640 0.000 0.000 0.294 112 D C -0.266 176.171 176.300 0.229 0.000 1.158 112 D CA -0.309 53.783 54.000 0.153 0.000 1.073 112 D CB 0.132 40.990 40.800 0.097 0.000 1.419 112 D HN 0.128 nan 8.370 nan 0.000 0.584 113 D N -1.139 119.371 120.400 0.183 0.000 2.312 113 D HA -0.040 4.600 4.640 0.000 0.000 0.211 113 D C 1.257 177.727 176.300 0.285 0.000 0.964 113 D CA 1.478 55.602 54.000 0.206 0.000 0.877 113 D CB 0.145 41.017 40.800 0.120 0.000 0.924 113 D HN 0.402 nan 8.370 nan 0.000 0.515 114 S N -1.798 114.052 115.700 0.249 0.000 2.549 114 S HA 0.234 4.704 4.470 0.000 0.000 0.225 114 S C 0.718 175.463 174.600 0.243 0.000 1.039 114 S CA -0.352 58.000 58.200 0.253 0.000 0.942 114 S CB 1.062 64.356 63.200 0.157 0.000 0.881 114 S HN -0.081 nan 8.310 nan 0.000 0.503 115 S N 0.045 115.900 115.700 0.259 0.000 2.596 115 S HA 0.900 5.370 4.470 0.000 0.000 0.270 115 S C -1.026 173.520 174.600 -0.089 0.000 1.155 115 S CA -0.362 57.921 58.200 0.138 0.000 0.827 115 S CB 1.771 65.008 63.200 0.061 0.000 1.130 115 S HN 0.929 nan 8.310 nan 0.000 0.467 116 A N 0.567 123.181 122.820 -0.344 0.000 2.610 116 A HA 0.862 5.182 4.320 0.000 0.000 0.291 116 A C -2.299 175.143 177.584 -0.237 0.000 1.086 116 A CA -0.591 51.214 52.037 -0.386 0.000 0.677 116 A CB 1.334 19.850 19.000 -0.806 0.000 1.278 116 A HN 0.821 nan 8.150 nan 0.000 0.414 117 L N 1.126 122.262 121.223 -0.145 0.000 2.381 117 L HA 0.824 5.164 4.340 0.000 0.000 0.274 117 L C -0.694 176.161 176.870 -0.024 0.000 0.988 117 L CA -0.477 54.339 54.840 -0.041 0.000 0.824 117 L CB 1.845 43.904 42.059 0.000 0.000 1.263 117 L HN 1.461 nan 8.230 nan 0.000 0.410 118 V N 1.411 121.348 119.914 0.039 0.000 3.078 118 V HA 0.657 4.777 4.120 0.000 0.000 0.311 118 V C -1.392 174.755 176.094 0.088 0.000 1.138 118 V CA -0.551 61.756 62.300 0.011 0.000 1.007 118 V CB 1.880 33.670 31.823 -0.055 0.000 1.045 118 V HN 0.990 nan 8.190 nan 0.000 0.432 119 H N 2.841 121.839 119.070 -0.121 0.000 2.489 119 H HA 0.731 5.287 4.556 0.000 0.000 0.343 119 H C -1.819 173.359 175.328 -0.249 0.000 1.086 119 H CA -0.719 55.157 56.048 -0.288 0.000 1.198 119 H CB 1.906 31.402 29.762 -0.444 0.000 1.490 119 H HN 0.736 nan 8.280 nan 0.000 0.504 120 I N 4.668 124.770 120.570 -0.781 0.000 2.436 120 I HA 0.167 4.337 4.170 0.000 0.000 0.289 120 I C -0.438 175.316 176.117 -0.606 0.000 1.010 120 I CA -0.567 60.427 61.300 -0.510 0.000 1.098 120 I CB 1.666 39.448 38.000 -0.363 0.000 1.266 120 I HN 0.501 nan 8.210 nan 0.000 0.434 121 c N 7.340 125.766 118.600 -0.290 0.000 2.340 121 c HA 0.777 5.347 4.570 0.000 0.000 0.323 121 c C -0.332 173.732 174.090 -0.044 0.000 1.260 121 c CA -0.381 55.854 56.329 -0.156 0.000 1.464 121 c CB 0.301 42.800 42.510 -0.019 0.000 2.156 121 c HN 0.585 nan 8.230 nan 0.000 0.476 122 V N 7.735 127.613 119.914 -0.060 0.000 2.394 122 V HA 0.587 4.707 4.120 0.000 0.000 0.282 122 V C 0.078 176.190 176.094 0.030 0.000 1.031 122 V CA -0.344 61.956 62.300 -0.001 0.000 0.881 122 V CB 1.216 32.976 31.823 -0.105 0.000 0.982 122 V HN 0.850 nan 8.190 nan 0.000 0.451 123 R N 3.324 123.882 120.500 0.096 0.000 2.534 123 R HA 0.543 4.883 4.340 0.000 0.000 0.301 123 R C -0.874 175.487 176.300 0.102 0.000 0.961 123 R CA -0.609 55.536 56.100 0.075 0.000 0.871 123 R CB 2.392 32.730 30.300 0.062 0.000 1.170 123 R HN 0.701 nan 8.270 nan 0.000 0.446 124 E N 2.081 122.318 120.200 0.061 0.000 2.173 124 E HA 0.237 4.587 4.350 0.000 0.000 0.249 124 E C 0.467 177.080 176.600 0.021 0.000 0.923 124 E CA -0.256 56.172 56.400 0.048 0.000 0.754 124 E CB 1.446 31.166 29.700 0.034 0.000 1.177 124 E HN 0.888 nan 8.360 nan 0.000 0.430 125 G N 2.511 111.321 108.800 0.016 0.000 2.622 125 G HA2 -0.401 3.559 3.960 0.000 0.000 0.307 125 G HA3 -0.401 3.559 3.960 0.000 0.000 0.307 125 G C 0.996 175.901 174.900 0.010 0.000 1.226 125 G CA 0.389 45.493 45.100 0.007 0.000 0.997 125 G HN 0.470 nan 8.290 nan 0.000 0.551 126 S N 0.858 116.560 115.700 0.005 0.000 2.603 126 S HA 0.151 4.621 4.470 0.000 0.000 0.220 126 S C 0.990 175.592 174.600 0.004 0.000 0.967 126 S CA 1.157 59.359 58.200 0.004 0.000 0.920 126 S CB 0.055 63.256 63.200 0.001 0.000 0.773 126 S HN 0.659 nan 8.310 nan 0.000 0.529 127 K N 2.309 122.712 120.400 0.005 0.000 2.211 127 K HA 0.139 4.459 4.320 0.000 0.000 0.275 127 K C -1.509 175.094 176.600 0.005 0.000 1.024 127 K CA -0.525 55.763 56.287 0.002 0.000 0.887 127 K CB 0.508 33.007 32.500 -0.002 0.000 1.084 127 K HN -0.122 nan 8.250 nan 0.000 0.463 128 D N 4.654 125.054 120.400 0.001 0.000 2.339 128 D HA -0.011 4.629 4.640 0.000 0.000 0.256 128 D C 1.004 177.295 176.300 -0.015 0.000 1.214 128 D CA -0.104 53.894 54.000 -0.003 0.000 0.877 128 D CB 1.305 42.103 40.800 -0.004 0.000 1.111 128 D HN 0.437 nan 8.370 nan 0.000 0.478 129 L N 2.971 124.181 121.223 -0.022 0.000 2.056 129 L HA 0.124 4.464 4.340 0.000 0.000 0.207 129 L C 0.919 177.753 176.870 -0.060 0.000 1.078 129 L CA 1.704 56.517 54.840 -0.045 0.000 0.749 129 L CB -0.426 41.598 42.059 -0.058 0.000 0.901 129 L HN 0.592 nan 8.230 nan 0.000 0.433 130 G N -1.490 107.269 108.800 -0.068 0.000 2.336 130 G HA2 0.346 4.306 3.960 0.000 0.000 0.300 130 G HA3 0.346 4.306 3.960 0.000 0.000 0.300 130 G C -2.156 172.674 174.900 -0.118 0.000 1.375 130 G CA -0.200 44.854 45.100 -0.076 0.000 0.885 130 G HN 0.351 nan 8.290 nan 0.000 0.599 131 D N -1.495 118.829 120.400 -0.126 0.000 2.423 131 D HA 0.784 5.424 4.640 0.000 0.000 0.235 131 D C -0.843 175.319 176.300 -0.231 0.000 1.011 131 D CA -1.173 52.680 54.000 -0.246 0.000 0.963 131 D CB 2.122 42.774 40.800 -0.246 0.000 1.349 131 D HN 1.181 nan 8.370 nan 0.000 0.508 132 V N 0.369 120.061 119.914 -0.371 0.000 2.891 132 V HA 0.390 4.510 4.120 0.000 0.000 0.304 132 V C -1.870 174.080 176.094 -0.239 0.000 1.171 132 V CA -0.704 61.482 62.300 -0.190 0.000 0.943 132 V CB 1.598 33.341 31.823 -0.134 0.000 1.037 132 V HN 0.573 nan 8.190 nan 0.000 0.427 133 Y N 3.451 123.743 120.300 -0.013 0.000 2.308 133 Y HA 0.661 5.212 4.550 0.000 0.000 0.329 133 Y C 0.845 176.868 175.900 0.205 0.000 1.111 133 Y CA -0.075 58.088 58.100 0.106 0.000 1.179 133 Y CB 1.992 40.554 38.460 0.169 0.000 1.201 133 Y HN 0.706 nan 8.280 nan 0.000 0.483 134 T N -0.206 114.569 114.554 0.369 0.000 2.881 134 T HA 0.590 4.940 4.350 0.000 0.000 0.291 134 T C -0.931 173.946 174.700 0.295 0.000 0.990 134 T CA -0.886 61.426 62.100 0.354 0.000 0.976 134 T CB 0.666 69.662 68.868 0.212 0.000 0.970 134 T HN 0.308 nan 8.240 nan 0.000 0.438 135 V N 4.910 125.013 119.914 0.316 0.000 2.530 135 V HA 0.433 4.553 4.120 0.000 0.000 0.282 135 V C 0.089 176.286 176.094 0.173 0.000 1.048 135 V CA -0.464 61.929 62.300 0.155 0.000 0.997 135 V CB 0.624 32.489 31.823 0.069 0.000 0.987 135 V HN 0.791 nan 8.190 nan 0.000 0.477 136 L N 4.884 126.131 121.223 0.041 0.000 2.381 136 L HA 0.804 5.144 4.340 0.000 0.000 0.268 136 L C 0.003 176.954 176.870 0.134 0.000 0.997 136 L CA -0.432 54.442 54.840 0.057 0.000 0.818 136 L CB 2.489 44.356 42.059 -0.320 0.000 1.310 136 L HN 0.785 nan 8.230 nan 0.000 0.416 137 T N -4.238 110.525 114.554 0.348 0.000 2.896 137 T HA 0.382 4.732 4.350 0.000 0.000 0.297 137 T C 0.476 175.415 174.700 0.399 0.000 1.108 137 T CA -0.736 61.580 62.100 0.359 0.000 1.004 137 T CB 1.607 70.605 68.868 0.217 0.000 1.159 137 T HN 0.485 nan 8.240 nan 0.000 0.499 138 H N 0.143 119.365 119.070 0.253 0.000 2.502 138 H HA 0.202 4.758 4.556 0.000 0.000 0.283 138 H C 0.276 175.682 175.328 0.130 0.000 1.015 138 H CA 0.812 56.857 56.048 -0.005 0.000 1.298 138 H CB 0.360 29.994 29.762 -0.214 0.000 1.411 138 H HN 0.485 nan 8.280 nan 0.000 0.556 139 Q N 0.703 120.618 119.800 0.192 0.000 2.337 139 Q HA 0.238 4.578 4.340 0.000 0.000 0.266 139 Q C -0.127 175.706 176.000 -0.279 0.000 1.023 139 Q CA -0.518 55.273 55.803 -0.020 0.000 0.829 139 Q CB 2.493 31.215 28.738 -0.027 0.000 1.306 139 Q HN 0.050 nan 8.270 nan 0.000 0.449 140 K N 1.772 121.685 120.400 -0.811 0.000 2.448 140 K HA -0.056 4.264 4.320 0.000 0.000 0.278 140 K C -0.667 175.714 176.600 -0.365 0.000 1.009 140 K CA 0.329 56.015 56.287 -1.003 0.000 0.995 140 K CB 0.318 32.155 32.500 -1.104 0.000 0.917 140 K HN 0.603 nan 8.250 nan 0.000 0.481 141 D N 0.172 120.449 120.400 -0.205 0.000 3.012 141 D HA -0.209 4.431 4.640 0.000 0.000 0.222 141 D C -0.417 175.859 176.300 -0.040 0.000 1.167 141 D CA 1.351 55.305 54.000 -0.076 0.000 0.854 141 D CB -1.361 39.404 40.800 -0.059 0.000 1.107 141 D HN 0.651 nan 8.370 nan 0.000 0.421 142 A N -0.132 122.671 122.820 -0.029 0.000 2.287 142 A HA 0.465 4.785 4.320 0.000 0.000 0.273 142 A C 0.492 178.111 177.584 0.058 0.000 1.091 142 A CA -0.158 51.887 52.037 0.014 0.000 0.817 142 A CB 0.689 19.706 19.000 0.029 0.000 1.069 142 A HN -0.001 nan 8.150 nan 0.000 0.492 143 E N 0.748 120.983 120.200 0.058 0.000 2.229 143 E HA 0.474 4.824 4.350 0.000 0.000 0.283 143 E C -2.396 174.247 176.600 0.072 0.000 1.030 143 E CA -1.834 54.610 56.400 0.073 0.000 0.836 143 E CB 0.479 30.206 29.700 0.044 0.000 1.068 143 E HN 0.355 nan 8.360 nan 0.000 0.401 144 P HA 0.054 nan 4.420 nan 0.000 0.269 144 P C -0.779 176.524 177.300 0.005 0.000 1.209 144 P CA -0.293 62.826 63.100 0.032 0.000 0.776 144 P CB 0.634 32.320 31.700 -0.023 0.000 0.876 145 S N 1.036 116.743 115.700 0.011 0.000 2.589 145 S HA 0.290 4.760 4.470 0.000 0.000 0.265 145 S C 1.470 176.057 174.600 -0.021 0.000 1.342 145 S CA -0.015 58.189 58.200 0.006 0.000 1.005 145 S CB 0.399 63.613 63.200 0.023 0.000 0.909 145 S HN 0.513 nan 8.310 nan 0.000 0.555 146 A N 1.494 124.304 122.820 -0.018 0.000 1.940 146 A HA -0.130 4.190 4.320 0.000 0.000 0.219 146 A C 2.174 179.738 177.584 -0.033 0.000 1.176 146 A CA 1.865 53.885 52.037 -0.030 0.000 0.631 146 A CB -0.923 18.065 19.000 -0.020 0.000 0.814 146 A HN 0.970 nan 8.150 nan 0.000 0.446 147 K N -0.403 119.986 120.400 -0.019 0.000 2.026 147 K HA -0.100 4.220 4.320 0.000 0.000 0.208 147 K C 1.757 178.336 176.600 -0.034 0.000 1.048 147 K CA 1.718 57.995 56.287 -0.018 0.000 0.929 147 K CB -0.245 32.256 32.500 0.001 0.000 0.713 147 K HN 0.226 nan 8.250 nan 0.000 0.439 148 V N 1.668 121.558 119.914 -0.040 0.000 2.453 148 V HA -0.182 3.938 4.120 0.000 0.000 0.247 148 V C 2.069 178.101 176.094 -0.103 0.000 1.048 148 V CA 1.643 63.905 62.300 -0.064 0.000 1.049 148 V CB -0.328 31.458 31.823 -0.061 0.000 0.672 148 V HN 0.340 nan 8.190 nan 0.000 0.457 149 K N 0.005 120.336 120.400 -0.115 0.000 2.103 149 K HA -0.187 4.133 4.320 0.000 0.000 0.207 149 K C 2.470 178.995 176.600 -0.126 0.000 1.048 149 K CA 1.683 57.876 56.287 -0.157 0.000 0.930 149 K CB -0.377 32.037 32.500 -0.143 0.000 0.716 149 K HN 0.410 nan 8.250 nan 0.000 0.444 150 S N 0.703 116.353 115.700 -0.085 0.000 2.382 150 S HA -0.131 4.339 4.470 0.000 0.000 0.228 150 S C 2.077 176.637 174.600 -0.066 0.000 1.027 150 S CA 1.154 59.314 58.200 -0.067 0.000 0.991 150 S CB -0.166 63.007 63.200 -0.045 0.000 0.823 150 S HN 0.372 nan 8.310 nan 0.000 0.469 151 A N 0.839 123.620 122.820 -0.064 0.000 1.933 151 A HA -0.008 4.312 4.320 0.000 0.000 0.218 151 A C 2.293 179.838 177.584 -0.066 0.000 1.175 151 A CA 1.717 53.723 52.037 -0.052 0.000 0.628 151 A CB -1.002 17.973 19.000 -0.041 0.000 0.814 151 A HN 0.457 nan 8.150 nan 0.000 0.444 152 V N -0.276 119.574 119.914 -0.107 0.000 2.255 152 V HA -0.273 3.847 4.120 0.000 0.000 0.247 152 V C 2.754 178.785 176.094 -0.104 0.000 1.051 152 V CA 2.608 64.827 62.300 -0.135 0.000 1.018 152 V CB -1.415 30.240 31.823 -0.279 0.000 0.641 152 V HN 0.606 nan 8.190 nan 0.000 0.445 153 T N -0.742 113.753 114.554 -0.098 0.000 2.720 153 T HA -0.217 4.133 4.350 0.000 0.000 0.268 153 T C 1.870 176.536 174.700 -0.056 0.000 1.037 153 T CA 1.326 63.383 62.100 -0.071 0.000 1.144 153 T CB -0.288 68.541 68.868 -0.065 0.000 0.864 153 T HN 0.392 nan 8.240 nan 0.000 0.444 154 Q N 0.549 120.318 119.800 -0.051 0.000 2.436 154 Q HA 0.232 4.572 4.340 0.000 0.000 0.209 154 Q C 2.221 178.200 176.000 -0.035 0.000 0.965 154 Q CA 0.591 56.372 55.803 -0.037 0.000 0.910 154 Q CB -0.445 28.275 28.738 -0.030 0.000 0.980 154 Q HN 0.576 nan 8.270 nan 0.000 0.491 155 A N -0.139 122.651 122.820 -0.049 0.000 2.238 155 A HA 0.347 4.667 4.320 0.000 0.000 0.208 155 A C 1.386 178.924 177.584 -0.078 0.000 1.177 155 A CA 0.829 52.834 52.037 -0.053 0.000 0.804 155 A CB -0.223 18.730 19.000 -0.078 0.000 0.823 155 A HN 0.373 nan 8.150 nan 0.000 0.482 156 G N -1.380 107.380 108.800 -0.066 0.000 2.132 156 G HA2 -0.192 3.768 3.960 0.000 0.000 0.228 156 G HA3 -0.192 3.768 3.960 0.000 0.000 0.228 156 G C -0.036 174.821 174.900 -0.071 0.000 1.000 156 G CA 0.401 45.467 45.100 -0.056 0.000 0.693 156 G HN 0.471 nan 8.290 nan 0.000 0.515 157 L N -0.848 120.323 121.223 -0.086 0.000 2.304 157 L HA 0.777 5.117 4.340 0.000 0.000 0.268 157 L C 0.052 176.925 176.870 0.004 0.000 1.010 157 L CA -1.211 53.598 54.840 -0.053 0.000 0.813 157 L CB 1.516 43.531 42.059 -0.074 0.000 1.315 157 L HN -0.050 nan 8.230 nan 0.000 0.445 158 Q N 1.205 121.048 119.800 0.071 0.000 2.310 158 Q HA 0.222 4.562 4.340 0.000 0.000 0.270 158 Q C 0.336 176.413 176.000 0.128 0.000 1.025 158 Q CA -0.560 55.274 55.803 0.051 0.000 0.772 158 Q CB 2.711 31.466 28.738 0.028 0.000 1.253 158 Q HN 0.517 nan 8.270 nan 0.000 0.450 159 L N 3.235 124.430 121.223 -0.047 0.000 2.127 159 L HA -0.234 4.106 4.340 0.000 0.000 0.211 159 L C 1.972 178.858 176.870 0.026 0.000 1.089 159 L CA 2.485 57.210 54.840 -0.191 0.000 0.757 159 L CB -0.399 41.439 42.059 -0.368 0.000 0.899 159 L HN 0.738 nan 8.230 nan 0.000 0.434 160 S N -1.799 113.920 115.700 0.032 0.000 2.440 160 S HA -0.210 4.260 4.470 0.000 0.000 0.238 160 S C 1.719 176.373 174.600 0.089 0.000 1.010 160 S CA 1.033 59.263 58.200 0.050 0.000 0.972 160 S CB -0.500 62.715 63.200 0.024 0.000 0.774 160 S HN 0.591 nan 8.310 nan 0.000 0.501 161 Q N -0.069 119.815 119.800 0.140 0.000 2.424 161 Q HA 0.351 4.691 4.340 0.000 0.000 0.204 161 Q C -0.246 175.804 176.000 0.083 0.000 0.933 161 Q CA 0.068 55.925 55.803 0.089 0.000 0.929 161 Q CB -0.303 28.461 28.738 0.042 0.000 1.037 161 Q HN 0.563 nan 8.270 nan 0.000 0.511 162 F N 0.384 120.301 119.950 -0.055 0.000 2.450 162 F HA 0.071 4.598 4.527 0.000 0.000 0.339 162 F C 0.807 176.518 175.800 -0.149 0.000 1.146 162 F CA -0.861 57.091 58.000 -0.080 0.000 1.267 162 F CB 0.458 39.462 39.000 0.006 0.000 1.178 162 F HN -0.341 nan 8.300 nan 0.000 0.585 163 V N 2.335 122.094 119.914 -0.257 0.000 2.461 163 V HA 0.411 4.531 4.120 0.000 0.000 0.275 163 V C 0.612 176.559 176.094 -0.246 0.000 1.047 163 V CA -0.717 61.344 62.300 -0.399 0.000 0.955 163 V CB 0.726 31.994 31.823 -0.924 0.000 0.988 163 V HN 0.866 nan 8.190 nan 0.000 0.471 164 G N 2.483 111.218 108.800 -0.107 0.000 2.353 164 G HA2 0.403 4.363 3.960 0.000 0.000 0.284 164 G HA3 0.403 4.363 3.960 0.000 0.000 0.284 164 G C 0.915 175.775 174.900 -0.067 0.000 1.172 164 G CA 0.344 45.339 45.100 -0.176 0.000 0.854 164 G HN 0.854 nan 8.290 nan 0.000 0.485 165 T N -0.625 113.919 114.554 -0.016 0.000 3.067 165 T HA -0.031 4.319 4.350 0.000 0.000 0.257 165 T C 1.917 176.669 174.700 0.087 0.000 1.105 165 T CA 0.797 62.973 62.100 0.127 0.000 1.104 165 T CB -0.028 68.992 68.868 0.253 0.000 0.925 165 T HN 0.634 nan 8.240 nan 0.000 0.498 166 K N 1.230 121.640 120.400 0.016 0.000 2.280 166 K HA -0.083 4.237 4.320 0.000 0.000 0.202 166 K C 0.738 177.357 176.600 0.031 0.000 1.047 166 K CA 1.430 57.733 56.287 0.026 0.000 0.942 166 K CB -0.133 32.359 32.500 -0.013 0.000 0.739 166 K HN 0.224 nan 8.250 nan 0.000 0.457 167 D N 0.766 121.182 120.400 0.026 0.000 2.363 167 D HA 0.110 4.750 4.640 0.000 0.000 0.214 167 D C 1.366 177.690 176.300 0.040 0.000 1.093 167 D CA 0.133 54.149 54.000 0.026 0.000 0.837 167 D CB 0.369 41.178 40.800 0.016 0.000 0.948 167 D HN 0.205 nan 8.370 nan 0.000 0.507 168 L N -0.168 121.091 121.223 0.060 0.000 2.558 168 L HA 0.167 4.507 4.340 0.000 0.000 0.225 168 L C 1.228 178.142 176.870 0.073 0.000 1.128 168 L CA 0.315 55.199 54.840 0.073 0.000 0.868 168 L CB -0.135 41.990 42.059 0.110 0.000 1.006 168 L HN 0.074 nan 8.230 nan 0.000 0.454 169 G N 0.169 109.003 108.800 0.057 0.000 2.225 169 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 169 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 169 G C 0.265 175.182 174.900 0.029 0.000 1.060 169 G CA -0.112 45.015 45.100 0.045 0.000 0.833 169 G HN 0.315 nan 8.290 nan 0.000 0.498 170 c N 0.603 119.194 118.600 -0.015 0.000 2.634 170 c HA 0.384 4.954 4.570 0.000 0.000 0.417 170 c C 0.783 174.581 174.090 -0.486 0.000 1.334 170 c CA -0.189 56.000 56.329 -0.234 0.000 1.829 170 c CB 0.680 42.974 42.510 -0.360 0.000 2.665 170 c HN 0.579 nan 8.230 nan 0.000 0.614 171 Q N 1.530 120.697 119.800 -1.055 0.000 2.322 171 Q HA 0.470 4.810 4.340 0.000 0.000 0.265 171 Q C -1.104 174.505 176.000 -0.652 0.000 0.985 171 Q CA -0.176 55.156 55.803 -0.785 0.000 0.849 171 Q CB 1.797 30.013 28.738 -0.871 0.000 1.274 171 Q HN 0.723 nan 8.270 nan 0.000 0.449 172 Y N 0.149 120.356 120.300 -0.156 0.000 2.567 172 Y HA 0.264 4.814 4.550 0.000 0.000 0.333 172 Y C 0.271 175.970 175.900 -0.334 0.000 1.106 172 Y CA -1.011 56.964 58.100 -0.207 0.000 1.157 172 Y CB 1.370 39.823 38.460 -0.012 0.000 1.277 172 Y HN 0.403 nan 8.280 nan 0.000 0.490 173 D N 0.789 120.924 120.400 -0.442 0.000 2.432 173 D HA 0.194 4.835 4.640 0.000 0.000 0.265 173 D C -0.514 175.757 176.300 -0.047 0.000 1.160 173 D CA -0.279 53.597 54.000 -0.207 0.000 0.911 173 D CB 0.402 41.098 40.800 -0.175 0.000 1.052 173 D HN 0.558 nan 8.370 nan 0.000 0.508 174 D N 1.369 121.781 120.400 0.019 0.000 2.219 174 D HA -0.166 4.474 4.640 0.000 0.000 0.205 174 D C 1.699 178.022 176.300 0.038 0.000 0.970 174 D CA 0.743 54.761 54.000 0.030 0.000 0.851 174 D CB 0.144 40.970 40.800 0.044 0.000 0.943 174 D HN 0.490 nan 8.370 nan 0.000 0.488 175 Q N -0.432 119.405 119.800 0.061 0.000 2.124 175 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 175 Q C 1.803 177.855 176.000 0.088 0.000 0.977 175 Q CA 0.906 56.743 55.803 0.058 0.000 0.850 175 Q CB -0.216 28.558 28.738 0.060 0.000 0.901 175 Q HN 0.363 nan 8.270 nan 0.000 0.429 176 F N 1.152 121.108 119.950 0.010 0.000 2.171 176 F HA -0.145 4.382 4.527 0.000 0.000 0.300 176 F C 2.044 177.869 175.800 0.041 0.000 1.090 176 F CA 1.927 59.958 58.000 0.052 0.000 1.293 176 F CB -0.162 38.947 39.000 0.182 0.000 1.013 176 F HN 0.180 nan 8.300 nan 0.000 0.486 177 T N -2.724 111.866 114.554 0.060 0.000 3.086 177 T HA 0.199 4.550 4.350 0.000 0.000 0.250 177 T C 0.964 175.595 174.700 -0.115 0.000 1.074 177 T CA 0.042 62.108 62.100 -0.056 0.000 0.988 177 T CB -0.438 68.410 68.868 -0.034 0.000 0.988 177 T HN 0.047 nan 8.240 nan 0.000 0.530 178 S N 1.127 116.771 115.700 -0.092 0.000 2.593 178 S HA 0.511 4.981 4.470 0.000 0.000 0.269 178 S C 0.607 175.142 174.600 -0.107 0.000 1.334 178 S CA -0.746 57.399 58.200 -0.093 0.000 1.015 178 S CB 0.271 63.435 63.200 -0.060 0.000 0.912 178 S HN 0.381 nan 8.310 nan 0.000 0.541 179 L N 0.000 121.161 121.223 -0.104 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 179 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502