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 1vjg_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKTQIRICFV GDSFVNGTGD PECLGWTGRV CVNANKKGYD VTYYNLGIRR DATA SEQUENCE DTSSDIAKRW LQEVSLRLHK EYNSLVVFSF GLNDTTLENG KPRVSIAETI DATA SEQUENCE KNTREILTQA KKLYPVLXIS PAPYIEQQDP GRRRRTIDLS QQLALVCQDL DATA SEQUENCE DVPYLDVFPL LEKPSVWLHE AKANDGVHPQ AGGYTEFARI VENWDAWLNW DATA SEQUENCE F 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.591 174.600 -0.016 0.000 1.055 5 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 5 S CB 0.000 63.201 63.200 0.001 0.000 0.593 6 K N 2.093 122.487 120.400 -0.010 0.000 2.118 6 K HA 0.457 4.775 4.320 -0.004 0.000 0.264 6 K C -0.039 176.563 176.600 0.005 0.000 1.000 6 K CA -0.619 55.652 56.287 -0.026 0.000 0.929 6 K CB 0.740 33.234 32.500 -0.009 0.000 1.021 6 K HN 0.521 nan 8.250 nan 0.000 0.463 7 T N 3.110 117.653 114.554 -0.018 0.000 2.834 7 T HA 0.016 4.364 4.350 -0.004 0.000 0.298 7 T C -0.058 174.754 174.700 0.187 0.000 0.966 7 T CA -0.119 62.024 62.100 0.071 0.000 1.141 7 T CB 0.306 69.204 68.868 0.050 0.000 0.905 7 T HN 0.335 nan 8.240 nan 0.000 0.535 8 Q N 2.832 122.729 119.800 0.162 0.000 2.267 8 Q HA 0.481 4.819 4.340 -0.004 0.000 0.255 8 Q C -0.410 175.696 176.000 0.176 0.000 0.923 8 Q CA -0.124 55.773 55.803 0.157 0.000 0.925 8 Q CB 1.283 30.088 28.738 0.113 0.000 1.195 8 Q HN 0.589 nan 8.270 nan 0.000 0.417 9 I N 2.847 123.514 120.570 0.162 0.000 2.498 9 I HA 0.391 4.559 4.170 -0.004 0.000 0.290 9 I C -0.415 175.760 176.117 0.097 0.000 1.032 9 I CA -0.771 60.606 61.300 0.129 0.000 1.073 9 I CB 1.852 39.905 38.000 0.089 0.000 1.251 9 I HN 0.406 nan 8.210 nan 0.000 0.426 10 R N 6.937 127.488 120.500 0.085 0.000 2.338 10 R HA 0.700 5.038 4.340 -0.004 0.000 0.317 10 R C -1.028 175.295 176.300 0.039 0.000 0.968 10 R CA -0.642 55.486 56.100 0.047 0.000 0.849 10 R CB 1.806 32.143 30.300 0.063 0.000 1.128 10 R HN 0.516 nan 8.270 nan 0.000 0.448 11 I N 2.550 123.140 120.570 0.032 0.000 2.418 11 I HA 0.305 4.473 4.170 -0.004 0.000 0.287 11 I C -0.406 175.664 176.117 -0.078 0.000 1.008 11 I CA -0.892 60.349 61.300 -0.098 0.000 1.104 11 I CB 2.049 39.985 38.000 -0.106 0.000 1.264 11 I HN 0.537 nan 8.210 nan 0.000 0.438 12 C N 5.897 125.073 119.300 -0.207 0.000 2.319 12 C HA 0.525 4.982 4.460 -0.004 0.000 0.335 12 C C -0.191 174.595 174.990 -0.341 0.000 1.274 12 C CA -0.445 58.488 59.018 -0.142 0.000 1.806 12 C CB -0.196 27.446 27.740 -0.164 0.000 2.329 12 C HN 0.463 nan 8.230 nan 0.000 0.524 13 F N 2.682 122.623 119.950 -0.015 0.000 2.388 13 F HA 0.524 5.049 4.527 -0.004 0.000 0.358 13 F C 0.166 175.941 175.800 -0.041 0.000 1.122 13 F CA -0.474 57.504 58.000 -0.037 0.000 1.056 13 F CB 1.089 40.054 39.000 -0.058 0.000 1.155 13 F HN 0.225 nan 8.300 nan 0.000 0.461 14 V N 3.044 123.001 119.914 0.072 0.000 2.448 14 V HA 0.967 5.085 4.120 -0.004 0.000 0.295 14 V C 0.192 176.478 176.094 0.320 0.000 1.025 14 V CA -0.322 62.058 62.300 0.132 0.000 0.859 14 V CB 0.984 32.826 31.823 0.032 0.000 0.988 14 V HN 1.002 nan 8.190 nan 0.000 0.431 15 G N 4.263 113.249 108.800 0.311 0.000 2.452 15 G HA2 0.375 4.333 3.960 -0.004 0.000 0.224 15 G HA3 0.375 4.333 3.960 -0.004 0.000 0.224 15 G C -1.468 173.586 174.900 0.257 0.000 1.208 15 G CA 0.203 45.532 45.100 0.382 0.000 0.946 15 G HN 0.726 nan 8.290 nan 0.000 0.481 16 D N -1.200 119.355 120.400 0.258 0.000 2.577 16 D HA 0.498 5.136 4.640 -0.004 0.000 0.248 16 D C 1.995 178.354 176.300 0.099 0.000 1.181 16 D CA 1.025 55.119 54.000 0.156 0.000 1.083 16 D CB 0.021 40.913 40.800 0.153 0.000 1.198 16 D HN 0.806 nan 8.370 nan 0.000 0.626 17 S N -1.161 114.544 115.700 0.008 0.000 2.423 17 S HA -0.114 4.354 4.470 -0.004 0.000 0.231 17 S C 1.797 176.447 174.600 0.084 0.000 1.014 17 S CA 0.460 58.632 58.200 -0.045 0.000 0.965 17 S CB -0.829 62.314 63.200 -0.094 0.000 0.785 17 S HN 0.365 nan 8.310 nan 0.000 0.495 18 F N 1.784 121.925 119.950 0.318 0.000 2.234 18 F HA 0.116 4.641 4.527 -0.004 0.000 0.299 18 F C 2.528 178.503 175.800 0.291 0.000 1.087 18 F CA -0.201 58.070 58.000 0.452 0.000 1.340 18 F CB -1.045 38.304 39.000 0.581 0.000 1.031 18 F HN 0.091 nan 8.300 nan 0.000 0.500 19 V N 0.240 120.357 119.914 0.338 0.000 2.358 19 V HA -0.287 3.830 4.120 -0.004 0.000 0.246 19 V C 2.197 178.177 176.094 -0.189 0.000 1.047 19 V CA 2.022 64.326 62.300 0.007 0.000 1.035 19 V CB -0.825 31.084 31.823 0.143 0.000 0.658 19 V HN 0.362 nan 8.190 nan 0.000 0.452 20 N N 0.562 119.216 118.700 -0.077 0.000 2.289 20 N HA -0.048 4.690 4.740 -0.004 0.000 0.184 20 N C 1.253 176.619 175.510 -0.240 0.000 1.016 20 N CA 1.392 54.357 53.050 -0.142 0.000 0.872 20 N CB -0.043 38.383 38.487 -0.101 0.000 0.973 20 N HN 0.517 nan 8.380 nan 0.000 0.433 21 G N -1.075 107.567 108.800 -0.263 0.000 2.149 21 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.235 21 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.235 21 G C -0.002 174.675 174.900 -0.372 0.000 1.018 21 G CA 0.387 45.136 45.100 -0.584 0.000 0.728 21 G HN 0.408 nan 8.290 nan 0.000 0.508 22 T N 0.056 114.496 114.554 -0.190 0.000 2.933 22 T HA 0.429 4.776 4.350 -0.004 0.000 0.306 22 T C 1.794 176.423 174.700 -0.119 0.000 1.045 22 T CA 1.904 63.836 62.100 -0.280 0.000 1.143 22 T CB 0.948 69.433 68.868 -0.638 0.000 1.003 22 T HN 1.977 nan 8.240 nan 0.000 0.540 23 G N 3.065 111.813 108.800 -0.086 0.000 2.268 23 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.240 23 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.240 23 G C 0.014 174.964 174.900 0.084 0.000 1.010 23 G CA 0.036 45.167 45.100 0.053 0.000 0.618 23 G HN 0.803 nan 8.290 nan 0.000 0.516 24 D N 1.841 122.271 120.400 0.051 0.000 2.339 24 D HA 0.460 5.098 4.640 -0.004 0.000 0.256 24 D C -0.091 176.191 176.300 -0.030 0.000 1.214 24 D CA -1.679 52.333 54.000 0.019 0.000 0.877 24 D CB 1.392 42.095 40.800 -0.162 0.000 1.111 24 D HN 0.184 nan 8.370 nan 0.000 0.478 25 P HA -0.057 nan 4.420 nan 0.000 0.229 25 P C 0.329 177.613 177.300 -0.027 0.000 1.160 25 P CA 0.732 63.821 63.100 -0.018 0.000 0.777 25 P CB 0.376 32.073 31.700 -0.005 0.000 0.814 26 E N -1.277 118.906 120.200 -0.029 0.000 2.489 26 E HA 0.071 4.419 4.350 -0.004 0.000 0.193 26 E C 0.234 176.799 176.600 -0.059 0.000 1.057 26 E CA -0.034 56.345 56.400 -0.035 0.000 0.866 26 E CB -0.482 29.203 29.700 -0.024 0.000 0.916 26 E HN 0.089 nan 8.360 nan 0.000 0.500 27 C N 0.066 119.315 119.300 -0.085 0.000 4.397 27 C HA -0.173 4.285 4.460 -0.004 0.000 0.291 27 C C 1.357 176.278 174.990 -0.115 0.000 1.408 27 C CA 0.192 59.148 59.018 -0.103 0.000 1.971 27 C CB -2.563 25.136 27.740 -0.069 0.000 1.258 27 C HN 0.513 nan 8.230 nan 0.000 0.795 28 L N -0.453 120.675 121.223 -0.158 0.000 2.500 28 L HA 0.401 4.739 4.340 -0.004 0.000 0.219 28 L C 1.840 178.504 176.870 -0.343 0.000 1.057 28 L CA 1.042 55.769 54.840 -0.189 0.000 0.854 28 L CB -0.445 41.518 42.059 -0.160 0.000 1.078 28 L HN 0.738 nan 8.230 nan 0.000 0.480 29 G N 0.820 109.323 108.800 -0.494 0.000 2.598 29 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.269 29 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.269 29 G C 0.390 175.043 174.900 -0.412 0.000 1.289 29 G CA 0.397 44.983 45.100 -0.855 0.000 0.926 29 G HN 0.499 nan 8.290 nan 0.000 0.567 30 W N -0.426 120.669 121.300 -0.343 0.000 2.523 30 W HA 0.010 4.669 4.660 -0.002 0.000 0.278 30 W C 2.175 178.460 176.519 -0.391 0.000 1.236 30 W CA 2.502 59.697 57.345 -0.251 0.000 1.306 30 W CB -1.501 27.744 29.460 -0.358 0.000 1.101 30 W HN 0.888 nan 8.180 nan 0.000 0.577 31 T N -0.583 113.224 114.554 -1.245 0.000 2.777 31 T HA -0.027 4.320 4.350 -0.004 0.000 0.266 31 T C 2.215 176.249 174.700 -1.111 0.000 1.040 31 T CA 1.764 62.911 62.100 -1.588 0.000 1.141 31 T CB -1.234 66.456 68.868 -1.964 0.000 0.868 31 T HN 0.168 nan 8.240 nan 0.000 0.444 32 G N 1.562 109.820 108.800 -0.903 0.000 2.421 32 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.216 32 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.216 32 G C 1.896 176.518 174.900 -0.463 0.000 1.171 32 G CA 0.441 45.044 45.100 -0.827 0.000 0.775 32 G HN 0.505 nan 8.290 nan 0.000 0.543 33 R N 0.027 120.358 120.500 -0.282 0.000 2.081 33 R HA -0.053 4.285 4.340 -0.004 0.000 0.235 33 R C 2.816 179.063 176.300 -0.089 0.000 1.131 33 R CA 1.492 57.514 56.100 -0.129 0.000 0.960 33 R CB -0.582 29.697 30.300 -0.035 0.000 0.856 33 R HN 0.451 nan 8.270 nan 0.000 0.436 34 V N -1.904 117.957 119.914 -0.088 0.000 2.626 34 V HA -0.191 3.927 4.120 -0.004 0.000 0.252 34 V C 2.049 178.187 176.094 0.074 0.000 1.067 34 V CA 1.372 63.677 62.300 0.009 0.000 1.081 34 V CB -0.726 31.074 31.823 -0.038 0.000 0.686 34 V HN 0.295 nan 8.190 nan 0.000 0.468 35 C N -0.131 119.129 119.300 -0.067 0.000 2.457 35 C HA 0.024 4.482 4.460 -0.004 0.000 0.278 35 C C 2.835 177.804 174.990 -0.035 0.000 1.309 35 C CA 0.924 59.922 59.018 -0.034 0.000 1.735 35 C CB -0.766 26.838 27.740 -0.226 0.000 1.992 35 C HN 0.498 nan 8.230 nan 0.000 0.493 36 V N 1.871 121.735 119.914 -0.083 0.000 2.332 36 V HA -0.267 3.850 4.120 -0.004 0.000 0.248 36 V C 2.446 178.542 176.094 0.004 0.000 1.055 36 V CA 2.291 64.569 62.300 -0.038 0.000 1.038 36 V CB -0.842 30.948 31.823 -0.054 0.000 0.651 36 V HN 0.639 nan 8.190 nan 0.000 0.450 37 N N 0.185 118.892 118.700 0.012 0.000 2.104 37 N HA -0.196 4.542 4.740 -0.004 0.000 0.190 37 N C 1.868 177.401 175.510 0.038 0.000 1.024 37 N CA 1.670 54.742 53.050 0.036 0.000 0.853 37 N CB -0.025 38.495 38.487 0.056 0.000 1.008 37 N HN 0.477 nan 8.380 nan 0.000 0.424 38 A N 1.196 124.022 122.820 0.010 0.000 1.930 38 A HA -0.108 4.210 4.320 -0.004 0.000 0.217 38 A C 1.959 179.633 177.584 0.150 0.000 1.175 38 A CA 1.062 53.079 52.037 -0.033 0.000 0.627 38 A CB -0.476 18.381 19.000 -0.237 0.000 0.815 38 A HN 0.362 nan 8.150 nan 0.000 0.443 39 N N 0.341 119.108 118.700 0.113 0.000 2.149 39 N HA -0.146 4.592 4.740 -0.004 0.000 0.188 39 N C 1.476 177.035 175.510 0.082 0.000 1.019 39 N CA 1.501 54.616 53.050 0.110 0.000 0.857 39 N CB -0.305 38.222 38.487 0.065 0.000 0.997 39 N HN 0.572 nan 8.380 nan 0.000 0.426 40 K N 0.731 121.169 120.400 0.063 0.000 2.288 40 K HA 0.027 4.345 4.320 -0.004 0.000 0.201 40 K C 1.155 177.786 176.600 0.052 0.000 1.048 40 K CA 0.639 56.954 56.287 0.047 0.000 0.956 40 K CB 0.095 32.617 32.500 0.037 0.000 0.746 40 K HN 0.201 nan 8.250 nan 0.000 0.461 41 K N -0.081 120.371 120.400 0.087 0.000 2.505 41 K HA 0.039 4.357 4.320 -0.004 0.000 0.192 41 K C 0.722 177.331 176.600 0.015 0.000 1.025 41 K CA 0.447 56.789 56.287 0.091 0.000 1.086 41 K CB 0.512 33.119 32.500 0.178 0.000 0.840 41 K HN 0.305 nan 8.250 nan 0.000 0.514 42 G N 0.522 109.323 108.800 0.001 0.000 2.157 42 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.239 42 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.239 42 G C -0.306 174.493 174.900 -0.168 0.000 0.982 42 G CA -0.325 44.718 45.100 -0.094 0.000 0.650 42 G HN 0.222 nan 8.290 nan 0.000 0.527 43 Y N 0.514 120.846 120.300 0.052 0.000 2.326 43 Y HA 0.563 5.111 4.550 -0.004 0.000 0.324 43 Y C 0.490 176.425 175.900 0.058 0.000 1.291 43 Y CA -0.449 57.694 58.100 0.072 0.000 1.348 43 Y CB 1.005 39.549 38.460 0.140 0.000 1.294 43 Y HN 0.066 nan 8.280 nan 0.000 0.525 44 D N 1.375 121.914 120.400 0.232 0.000 2.460 44 D HA 0.275 4.913 4.640 -0.004 0.000 0.232 44 D C -1.466 174.923 176.300 0.148 0.000 1.079 44 D CA -0.206 53.880 54.000 0.142 0.000 0.864 44 D CB 0.710 41.563 40.800 0.089 0.000 1.048 44 D HN 0.209 nan 8.370 nan 0.000 0.523 45 V N 3.518 123.514 119.914 0.137 0.000 2.432 45 V HA 0.298 4.416 4.120 -0.004 0.000 0.275 45 V C 0.736 176.862 176.094 0.054 0.000 1.043 45 V CA -0.373 62.003 62.300 0.127 0.000 0.925 45 V CB 1.598 33.515 31.823 0.157 0.000 0.985 45 V HN 0.493 nan 8.190 nan 0.000 0.466 46 T N 5.633 120.181 114.554 -0.011 0.000 2.733 46 T HA 0.273 4.620 4.350 -0.004 0.000 0.294 46 T C -0.644 173.949 174.700 -0.179 0.000 0.956 46 T CA 0.010 62.008 62.100 -0.170 0.000 0.987 46 T CB -0.006 68.681 68.868 -0.302 0.000 0.920 46 T HN 0.512 nan 8.240 nan 0.000 0.470 47 Y N 4.926 125.052 120.300 -0.290 0.000 2.404 47 Y HA 0.432 4.980 4.550 -0.004 0.000 0.344 47 Y C -1.587 174.178 175.900 -0.225 0.000 0.970 47 Y CA -2.130 55.890 58.100 -0.133 0.000 1.180 47 Y CB 0.015 38.451 38.460 -0.040 0.000 1.138 47 Y HN 0.512 nan 8.280 nan 0.000 0.510 48 Y N 5.262 125.564 120.300 0.003 0.000 2.356 48 Y HA 0.269 4.817 4.550 -0.004 0.000 0.334 48 Y C 0.228 176.049 175.900 -0.132 0.000 0.958 48 Y CA -1.106 56.895 58.100 -0.165 0.000 1.196 48 Y CB 0.792 39.197 38.460 -0.091 0.000 1.137 48 Y HN 0.571 nan 8.280 nan 0.000 0.485 49 N N 4.653 123.228 118.700 -0.208 0.000 2.426 49 N HA 0.236 4.974 4.740 -0.004 0.000 0.257 49 N C -0.613 174.875 175.510 -0.037 0.000 1.002 49 N CA -0.062 52.916 53.050 -0.120 0.000 0.942 49 N CB 0.784 39.078 38.487 -0.321 0.000 1.112 49 N HN 0.793 nan 8.380 nan 0.000 0.499 50 L N 2.549 123.796 121.223 0.041 0.000 3.062 50 L HA 0.373 4.711 4.340 -0.004 0.000 0.255 50 L C 1.230 178.136 176.870 0.061 0.000 1.274 50 L CA -0.618 54.243 54.840 0.036 0.000 1.047 50 L CB 0.513 42.599 42.059 0.045 0.000 1.402 50 L HN 0.446 nan 8.230 nan 0.000 0.550 51 G N 0.959 109.781 108.800 0.037 0.000 2.403 51 G HA2 0.573 4.531 3.960 -0.004 0.000 0.259 51 G HA3 0.573 4.531 3.960 -0.004 0.000 0.259 51 G C -0.487 174.427 174.900 0.023 0.000 1.244 51 G CA -0.132 44.998 45.100 0.050 0.000 0.849 51 G HN 0.151 nan 8.290 nan 0.000 0.532 52 I N 1.713 122.308 120.570 0.042 0.000 2.499 52 I HA 0.288 4.455 4.170 -0.004 0.000 0.288 52 I C 0.369 176.495 176.117 0.015 0.000 1.048 52 I CA -0.899 60.411 61.300 0.017 0.000 1.062 52 I CB 2.231 40.247 38.000 0.026 0.000 1.238 52 I HN 0.428 nan 8.210 nan 0.000 0.426 53 R N 5.536 126.027 120.500 -0.014 0.000 2.537 53 R HA 0.100 4.438 4.340 -0.004 0.000 0.281 53 R C 0.427 176.729 176.300 0.003 0.000 0.988 53 R CA 0.327 56.415 56.100 -0.020 0.000 1.077 53 R CB 0.108 30.383 30.300 -0.041 0.000 0.932 53 R HN 0.622 nan 8.270 nan 0.000 0.409 54 R N -0.088 120.418 120.500 0.009 0.000 3.840 54 R HA -0.175 4.163 4.340 -0.004 0.000 0.464 54 R C -0.687 175.635 176.300 0.037 0.000 0.986 54 R CA 1.026 57.139 56.100 0.022 0.000 1.305 54 R CB -1.139 29.173 30.300 0.019 0.000 1.950 54 R HN 0.685 nan 8.270 nan 0.000 0.526 55 D N 1.397 121.825 120.400 0.047 0.000 2.424 55 D HA 0.098 4.735 4.640 -0.004 0.000 0.244 55 D C 0.847 177.183 176.300 0.060 0.000 1.134 55 D CA 0.840 54.870 54.000 0.050 0.000 0.881 55 D CB 0.891 41.730 40.800 0.065 0.000 1.191 55 D HN 0.210 nan 8.370 nan 0.000 0.445 56 T N -1.460 113.109 114.554 0.026 0.000 2.884 56 T HA 0.288 4.636 4.350 -0.004 0.000 0.277 56 T C 1.506 176.131 174.700 -0.125 0.000 0.976 56 T CA -0.124 61.983 62.100 0.011 0.000 0.956 56 T CB 1.047 69.924 68.868 0.016 0.000 1.113 56 T HN 0.225 nan 8.240 nan 0.000 0.554 57 S N -0.043 115.536 115.700 -0.203 0.000 2.399 57 S HA -0.143 4.324 4.470 -0.004 0.000 0.231 57 S C 2.263 176.697 174.600 -0.275 0.000 1.022 57 S CA 1.399 59.298 58.200 -0.503 0.000 0.983 57 S CB -1.123 61.882 63.200 -0.324 0.000 0.803 57 S HN 0.809 nan 8.310 nan 0.000 0.480 58 S N 1.852 117.482 115.700 -0.117 0.000 2.368 58 S HA -0.160 4.308 4.470 -0.004 0.000 0.224 58 S C 1.629 176.208 174.600 -0.035 0.000 1.029 58 S CA 1.428 59.596 58.200 -0.054 0.000 0.988 58 S CB -0.833 62.355 63.200 -0.019 0.000 0.838 58 S HN 0.573 nan 8.310 nan 0.000 0.462 59 D N 1.187 121.567 120.400 -0.033 0.000 2.117 59 D HA -0.053 4.585 4.640 -0.004 0.000 0.197 59 D C 1.946 178.256 176.300 0.017 0.000 0.987 59 D CA 1.334 55.332 54.000 -0.003 0.000 0.829 59 D CB -0.359 40.443 40.800 0.004 0.000 0.961 59 D HN 0.480 nan 8.370 nan 0.000 0.460 60 I N 1.346 121.900 120.570 -0.027 0.000 2.252 60 I HA -0.215 3.953 4.170 -0.004 0.000 0.245 60 I C 2.571 178.791 176.117 0.172 0.000 1.102 60 I CA 0.805 62.132 61.300 0.045 0.000 1.385 60 I CB -0.197 37.726 38.000 -0.129 0.000 1.064 60 I HN -0.100 nan 8.210 nan 0.000 0.414 61 A N 0.870 123.726 122.820 0.061 0.000 1.917 61 A HA -0.261 4.057 4.320 -0.004 0.000 0.219 61 A C 2.306 180.010 177.584 0.200 0.000 1.182 61 A CA 1.846 53.989 52.037 0.177 0.000 0.633 61 A CB -0.482 18.549 19.000 0.052 0.000 0.819 61 A HN 0.346 nan 8.150 nan 0.000 0.448 62 K N -0.980 119.481 120.400 0.101 0.000 2.155 62 K HA -0.117 4.200 4.320 -0.004 0.000 0.203 62 K C 2.153 178.774 176.600 0.035 0.000 1.052 62 K CA 1.507 57.826 56.287 0.053 0.000 0.948 62 K CB -0.056 32.461 32.500 0.030 0.000 0.728 62 K HN 0.739 nan 8.250 nan 0.000 0.448 63 R N -0.077 120.473 120.500 0.082 0.000 2.316 63 R HA 0.026 4.364 4.340 -0.004 0.000 0.201 63 R C 2.046 178.379 176.300 0.054 0.000 0.888 63 R CA -0.077 56.053 56.100 0.049 0.000 1.041 63 R CB -0.556 29.784 30.300 0.066 0.000 1.115 63 R HN 0.280 nan 8.270 nan 0.000 0.559 64 W N 1.480 122.826 121.300 0.077 0.000 2.358 64 W HA -0.119 4.539 4.660 -0.003 0.000 0.303 64 W C 1.104 177.691 176.519 0.113 0.000 1.208 64 W CA 0.312 57.732 57.345 0.126 0.000 1.274 64 W CB -0.717 28.906 29.460 0.271 0.000 1.138 64 W HN 0.141 nan 8.180 nan 0.000 0.515 65 L N 1.816 122.290 121.223 -1.249 0.000 2.017 65 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 65 L C 2.967 179.560 176.870 -0.463 0.000 1.073 65 L CA 2.666 56.763 54.840 -1.239 0.000 0.745 65 L CB -1.265 40.142 42.059 -1.087 0.000 0.894 65 L HN 0.029 nan 8.230 nan 0.000 0.432 66 Q N -0.099 119.521 119.800 -0.300 0.000 2.119 66 Q HA -0.194 4.143 4.340 -0.004 0.000 0.201 66 Q C 2.048 177.982 176.000 -0.111 0.000 0.972 66 Q CA 1.917 57.626 55.803 -0.157 0.000 0.847 66 Q CB -0.113 28.558 28.738 -0.111 0.000 0.903 66 Q HN 0.652 nan 8.270 nan 0.000 0.433 67 E N -1.094 119.052 120.200 -0.090 0.000 2.046 67 E HA -0.107 4.240 4.350 -0.004 0.000 0.190 67 E C 1.963 178.500 176.600 -0.104 0.000 0.982 67 E CA 1.353 57.709 56.400 -0.073 0.000 0.800 67 E CB 0.038 29.724 29.700 -0.023 0.000 0.756 67 E HN 0.178 nan 8.360 nan 0.000 0.449 68 V N 1.848 121.728 119.914 -0.056 0.000 2.407 68 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 68 V C 2.568 178.588 176.094 -0.124 0.000 1.055 68 V CA 1.942 64.191 62.300 -0.086 0.000 1.049 68 V CB -0.629 31.251 31.823 0.095 0.000 0.662 68 V HN 0.346 nan 8.190 nan 0.000 0.455 69 S N 0.108 115.776 115.700 -0.052 0.000 2.419 69 S HA -0.112 4.356 4.470 -0.004 0.000 0.233 69 S C 1.806 176.406 174.600 0.000 0.000 1.016 69 S CA 1.377 59.592 58.200 0.024 0.000 0.974 69 S CB -0.576 62.633 63.200 0.014 0.000 0.786 69 S HN 0.565 nan 8.310 nan 0.000 0.492 70 L N -0.293 120.891 121.223 -0.064 0.000 2.492 70 L HA 0.224 4.561 4.340 -0.004 0.000 0.223 70 L C 2.808 179.590 176.870 -0.146 0.000 1.132 70 L CA 0.508 55.330 54.840 -0.031 0.000 0.850 70 L CB -0.146 41.874 42.059 -0.066 0.000 0.966 70 L HN 0.267 nan 8.230 nan 0.000 0.454 71 R N -1.070 119.213 120.500 -0.362 0.000 2.191 71 R HA 0.297 4.635 4.340 -0.004 0.000 0.196 71 R C 0.221 176.211 176.300 -0.516 0.000 0.991 71 R CA 0.101 55.870 56.100 -0.551 0.000 1.075 71 R CB 0.502 30.289 30.300 -0.855 0.000 1.040 71 R HN 0.106 nan 8.270 nan 0.000 0.526 72 L N 1.489 122.392 121.223 -0.534 0.000 2.331 72 L HA 0.450 4.787 4.340 -0.004 0.000 0.275 72 L C -0.519 176.117 176.870 -0.391 0.000 1.022 72 L CA -0.829 53.792 54.840 -0.365 0.000 0.812 72 L CB 1.504 43.334 42.059 -0.382 0.000 1.257 72 L HN 0.146 nan 8.230 nan 0.000 0.435 73 H N 0.789 120.049 119.070 0.315 0.000 2.974 73 H HA 0.145 4.699 4.556 -0.004 0.000 0.366 73 H C -0.345 175.122 175.328 0.232 0.000 1.155 73 H CA -0.894 55.327 56.048 0.288 0.000 1.186 73 H CB 2.013 31.959 29.762 0.307 0.000 1.799 73 H HN 0.562 nan 8.280 nan 0.000 0.541 74 K N 0.505 121.061 120.400 0.260 0.000 2.442 74 K HA -0.070 4.248 4.320 -0.004 0.000 0.198 74 K C 0.474 177.107 176.600 0.054 0.000 1.044 74 K CA 1.451 57.826 56.287 0.146 0.000 0.948 74 K CB 0.259 32.810 32.500 0.085 0.000 0.762 74 K HN 0.460 nan 8.250 nan 0.000 0.472 75 E N -0.247 119.922 120.200 -0.051 0.000 2.478 75 E HA 0.033 4.381 4.350 -0.004 0.000 0.194 75 E C -0.649 175.706 176.600 -0.408 0.000 1.045 75 E CA 0.207 56.438 56.400 -0.282 0.000 0.868 75 E CB 0.153 29.594 29.700 -0.432 0.000 0.885 75 E HN 0.291 nan 8.360 nan 0.000 0.505 76 Y N -0.256 120.126 120.300 0.137 0.000 2.536 76 Y HA 0.277 4.824 4.550 -0.004 0.000 0.347 76 Y C 0.332 176.303 175.900 0.119 0.000 1.000 76 Y CA -1.525 56.648 58.100 0.122 0.000 1.051 76 Y CB 0.790 39.336 38.460 0.144 0.000 1.259 76 Y HN -0.217 nan 8.280 nan 0.000 0.468 77 N N 1.331 120.189 118.700 0.264 0.000 2.454 77 N HA 0.159 4.896 4.740 -0.004 0.000 0.260 77 N C -0.902 174.749 175.510 0.235 0.000 1.218 77 N CA 0.449 53.619 53.050 0.201 0.000 0.904 77 N CB 0.830 39.375 38.487 0.097 0.000 1.065 77 N HN 0.505 nan 8.380 nan 0.000 0.462 78 S N 1.415 117.265 115.700 0.250 0.000 2.549 78 S HA 0.654 5.121 4.470 -0.004 0.000 0.280 78 S C -1.039 173.599 174.600 0.064 0.000 1.109 78 S CA -0.660 57.632 58.200 0.152 0.000 0.905 78 S CB 2.043 65.345 63.200 0.171 0.000 1.081 78 S HN 0.459 nan 8.310 nan 0.000 0.477 79 L N 2.483 123.612 121.223 -0.157 0.000 2.482 79 L HA 0.819 5.156 4.340 -0.004 0.000 0.263 79 L C -1.466 175.170 176.870 -0.390 0.000 0.957 79 L CA -0.528 54.064 54.840 -0.413 0.000 0.836 79 L CB 1.887 43.454 42.059 -0.820 0.000 1.324 79 L HN 0.495 nan 8.230 nan 0.000 0.406 80 V N 5.727 125.424 119.914 -0.362 0.000 2.495 80 V HA 0.775 4.892 4.120 -0.004 0.000 0.298 80 V C -1.218 174.638 176.094 -0.397 0.000 1.031 80 V CA -0.337 61.705 62.300 -0.429 0.000 0.871 80 V CB 2.056 33.627 31.823 -0.420 0.000 0.988 80 V HN 0.602 nan 8.190 nan 0.000 0.432 81 V N 7.701 127.352 119.914 -0.437 0.000 2.409 81 V HA 0.548 4.666 4.120 -0.004 0.000 0.291 81 V C -0.613 175.379 176.094 -0.170 0.000 1.020 81 V CA -0.483 61.733 62.300 -0.140 0.000 0.848 81 V CB 1.359 33.233 31.823 0.084 0.000 0.990 81 V HN 0.739 nan 8.190 nan 0.000 0.430 82 F N 2.292 122.338 119.950 0.159 0.000 2.450 82 F HA 0.717 5.241 4.527 -0.004 0.000 0.332 82 F C 0.577 176.468 175.800 0.152 0.000 1.093 82 F CA -0.320 57.788 58.000 0.181 0.000 1.003 82 F CB 2.105 41.179 39.000 0.123 0.000 1.151 82 F HN 0.431 nan 8.300 nan 0.000 0.474 83 S N 4.192 120.134 115.700 0.404 0.000 2.689 83 S HA 0.748 5.216 4.470 -0.004 0.000 0.274 83 S C -1.379 173.430 174.600 0.349 0.000 1.176 83 S CA -0.475 57.876 58.200 0.252 0.000 1.014 83 S CB 0.129 63.588 63.200 0.431 0.000 1.071 83 S HN 0.540 nan 8.310 nan 0.000 0.478 84 F N 0.913 121.037 119.950 0.290 0.000 2.817 84 F HA 0.903 5.428 4.527 -0.003 0.000 0.317 84 F C 0.651 176.579 175.800 0.214 0.000 1.168 84 F CA -0.281 57.866 58.000 0.245 0.000 0.911 84 F CB 0.638 39.761 39.000 0.204 0.000 1.337 84 F HN 0.758 nan 8.300 nan 0.000 0.464 85 G N 0.125 109.231 108.800 0.510 0.000 2.901 85 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.194 85 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.194 85 G C 0.603 175.670 174.900 0.277 0.000 1.020 85 G CA 0.033 45.355 45.100 0.371 0.000 0.787 85 G HN 1.107 nan 8.290 nan 0.000 0.477 86 L N 1.366 122.770 121.223 0.302 0.000 2.042 86 L HA 0.045 4.382 4.340 -0.004 0.000 0.210 86 L C 2.214 179.222 176.870 0.230 0.000 1.076 86 L CA 2.923 57.941 54.840 0.296 0.000 0.749 86 L CB -0.351 41.917 42.059 0.349 0.000 0.893 86 L HN 0.386 nan 8.230 nan 0.000 0.432 87 N N -0.680 118.134 118.700 0.190 0.000 2.409 87 N HA -0.137 4.601 4.740 -0.004 0.000 0.179 87 N C 1.169 176.754 175.510 0.124 0.000 1.032 87 N CA 1.002 54.136 53.050 0.139 0.000 0.898 87 N CB -0.063 38.485 38.487 0.103 0.000 0.971 87 N HN 0.383 nan 8.380 nan 0.000 0.441 88 D N -0.391 120.093 120.400 0.140 0.000 2.149 88 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 88 D C 1.519 177.877 176.300 0.098 0.000 0.990 88 D CA 1.198 55.265 54.000 0.112 0.000 0.839 88 D CB -0.197 40.683 40.800 0.133 0.000 0.948 88 D HN 0.167 nan 8.370 nan 0.000 0.460 89 T N -0.206 114.417 114.554 0.116 0.000 3.067 89 T HA 0.007 4.354 4.350 -0.004 0.000 0.261 89 T C 0.638 175.391 174.700 0.089 0.000 1.110 89 T CA 0.394 62.552 62.100 0.097 0.000 1.113 89 T CB -0.088 68.847 68.868 0.113 0.000 0.917 89 T HN 0.086 nan 8.240 nan 0.000 0.499 90 T N 3.454 118.072 114.554 0.107 0.000 2.908 90 T HA 0.180 4.528 4.350 -0.004 0.000 0.301 90 T C 0.171 174.911 174.700 0.066 0.000 1.019 90 T CA 0.134 62.294 62.100 0.099 0.000 1.152 90 T CB 0.086 69.021 68.868 0.112 0.000 0.966 90 T HN 0.207 nan 8.240 nan 0.000 0.540 91 L N 4.137 125.391 121.223 0.052 0.000 2.305 91 L HA 0.393 4.731 4.340 -0.004 0.000 0.281 91 L C 0.747 177.640 176.870 0.037 0.000 1.085 91 L CA -0.155 54.707 54.840 0.037 0.000 0.813 91 L CB 0.553 42.627 42.059 0.025 0.000 1.157 91 L HN 0.613 nan 8.230 nan 0.000 0.436 92 E N 3.813 124.032 120.200 0.032 0.000 2.218 92 E HA 0.230 4.578 4.350 -0.004 0.000 0.263 92 E C -0.677 175.936 176.600 0.022 0.000 0.879 92 E CA -0.676 55.742 56.400 0.029 0.000 0.762 92 E CB 1.278 30.996 29.700 0.030 0.000 1.166 92 E HN 0.547 nan 8.360 nan 0.000 0.415 93 N N 2.225 120.936 118.700 0.019 0.000 2.727 93 N HA -0.242 4.495 4.740 -0.004 0.000 0.249 93 N C 0.679 176.197 175.510 0.014 0.000 1.048 93 N CA 1.125 54.184 53.050 0.015 0.000 0.714 93 N CB -1.211 37.284 38.487 0.014 0.000 0.959 93 N HN 1.046 nan 8.380 nan 0.000 0.544 94 G N -0.575 108.233 108.800 0.015 0.000 2.168 94 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.263 94 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.263 94 G C -0.039 174.869 174.900 0.014 0.000 0.977 94 G CA 1.216 46.323 45.100 0.013 0.000 0.659 94 G HN 0.800 nan 8.290 nan 0.000 0.533 95 K N -0.330 120.080 120.400 0.017 0.000 2.378 95 K HA 0.636 4.954 4.320 -0.004 0.000 0.252 95 K C -3.309 173.305 176.600 0.024 0.000 0.931 95 K CA -2.509 53.789 56.287 0.018 0.000 0.794 95 K CB 2.942 35.451 32.500 0.016 0.000 1.181 95 K HN -0.044 nan 8.250 nan 0.000 0.425 96 P HA 0.061 nan 4.420 nan 0.000 0.266 96 P C 0.168 177.489 177.300 0.035 0.000 1.195 96 P CA -0.160 62.960 63.100 0.034 0.000 0.768 96 P CB 0.525 32.246 31.700 0.034 0.000 0.838 97 R N 1.106 121.632 120.500 0.043 0.000 2.105 97 R HA -0.021 4.317 4.340 -0.004 0.000 0.239 97 R C 0.181 176.501 176.300 0.034 0.000 1.135 97 R CA 1.061 57.185 56.100 0.039 0.000 0.967 97 R CB -0.257 30.070 30.300 0.046 0.000 0.861 97 R HN 0.328 nan 8.270 nan 0.000 0.442 98 V N 1.128 121.066 119.914 0.040 0.000 2.638 98 V HA 0.134 4.252 4.120 -0.004 0.000 0.306 98 V C -0.022 176.094 176.094 0.036 0.000 1.052 98 V CA -1.003 61.318 62.300 0.035 0.000 0.885 98 V CB 1.861 33.707 31.823 0.038 0.000 0.999 98 V HN 0.270 nan 8.190 nan 0.000 0.424 99 S N 4.621 120.337 115.700 0.028 0.000 2.579 99 S HA 0.281 4.749 4.470 -0.004 0.000 0.275 99 S C 1.303 175.919 174.600 0.027 0.000 1.345 99 S CA -0.307 57.908 58.200 0.024 0.000 1.031 99 S CB 0.765 63.975 63.200 0.017 0.000 0.892 99 S HN 0.769 nan 8.310 nan 0.000 0.529 100 I N 1.556 122.140 120.570 0.023 0.000 2.335 100 I HA -0.206 3.962 4.170 -0.004 0.000 0.251 100 I C 2.361 178.489 176.117 0.019 0.000 1.129 100 I CA 1.811 63.124 61.300 0.023 0.000 1.402 100 I CB -0.928 37.078 38.000 0.010 0.000 1.069 100 I HN 0.910 nan 8.210 nan 0.000 0.424 101 A N -0.022 122.806 122.820 0.013 0.000 1.930 101 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 101 A C 2.275 179.869 177.584 0.015 0.000 1.175 101 A CA 1.600 53.643 52.037 0.010 0.000 0.627 101 A CB -0.579 18.425 19.000 0.007 0.000 0.815 101 A HN 0.545 nan 8.150 nan 0.000 0.443 102 E N -0.774 119.438 120.200 0.019 0.000 2.072 102 E HA -0.126 4.221 4.350 -0.004 0.000 0.191 102 E C 2.042 178.659 176.600 0.028 0.000 0.985 102 E CA 1.480 57.892 56.400 0.020 0.000 0.801 102 E CB -0.116 29.595 29.700 0.018 0.000 0.750 102 E HN 0.580 nan 8.360 nan 0.000 0.452 103 T N 1.570 116.150 114.554 0.043 0.000 2.653 103 T HA -0.207 4.141 4.350 -0.004 0.000 0.268 103 T C 1.922 176.670 174.700 0.081 0.000 1.035 103 T CA 1.460 63.606 62.100 0.076 0.000 1.154 103 T CB -0.251 68.679 68.868 0.102 0.000 0.862 103 T HN 0.169 nan 8.240 nan 0.000 0.441 104 I N 0.786 121.386 120.570 0.050 0.000 2.179 104 I HA -0.189 3.979 4.170 -0.004 0.000 0.242 104 I C 2.644 178.776 176.117 0.026 0.000 1.088 104 I CA 1.405 62.724 61.300 0.031 0.000 1.357 104 I CB -0.365 37.639 38.000 0.007 0.000 1.051 104 I HN 0.217 nan 8.210 nan 0.000 0.409 105 K N 1.038 121.450 120.400 0.021 0.000 2.103 105 K HA -0.229 4.089 4.320 -0.004 0.000 0.207 105 K C 1.898 178.509 176.600 0.019 0.000 1.048 105 K CA 1.760 58.057 56.287 0.017 0.000 0.930 105 K CB -0.051 32.457 32.500 0.014 0.000 0.716 105 K HN 0.255 nan 8.250 nan 0.000 0.444 106 N N 0.138 118.850 118.700 0.020 0.000 2.142 106 N HA -0.100 4.638 4.740 -0.004 0.000 0.186 106 N C 1.659 177.172 175.510 0.005 0.000 1.023 106 N CA 1.763 54.814 53.050 0.002 0.000 0.852 106 N CB -0.640 37.828 38.487 -0.031 0.000 0.998 106 N HN 0.226 nan 8.380 nan 0.000 0.424 107 T N 1.218 115.809 114.554 0.062 0.000 2.737 107 T HA -0.030 4.317 4.350 -0.004 0.000 0.265 107 T C 2.009 176.708 174.700 -0.001 0.000 1.038 107 T CA 0.859 63.016 62.100 0.095 0.000 1.144 107 T CB 0.007 68.958 68.868 0.138 0.000 0.866 107 T HN 0.233 nan 8.240 nan 0.000 0.434 108 R N 0.802 121.305 120.500 0.004 0.000 2.083 108 R HA -0.124 4.214 4.340 -0.004 0.000 0.237 108 R C 2.824 179.124 176.300 -0.000 0.000 1.137 108 R CA 1.714 57.812 56.100 -0.004 0.000 0.951 108 R CB -0.410 29.892 30.300 0.003 0.000 0.851 108 R HN 0.361 nan 8.270 nan 0.000 0.434 109 E N 0.898 121.106 120.200 0.013 0.000 2.077 109 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 109 E C 1.907 178.542 176.600 0.057 0.000 0.989 109 E CA 1.232 57.657 56.400 0.042 0.000 0.800 109 E CB -0.329 29.403 29.700 0.054 0.000 0.746 109 E HN 0.420 nan 8.360 nan 0.000 0.452 110 I N 0.044 120.599 120.570 -0.025 0.000 2.142 110 I HA -0.203 3.965 4.170 -0.004 0.000 0.240 110 I C 2.715 178.671 176.117 -0.269 0.000 1.078 110 I CA 1.454 62.646 61.300 -0.180 0.000 1.343 110 I CB -0.245 37.449 38.000 -0.509 0.000 1.046 110 I HN 0.251 nan 8.210 nan 0.000 0.405 111 L N -0.320 120.761 121.223 -0.238 0.000 2.109 111 L HA -0.155 4.183 4.340 -0.004 0.000 0.207 111 L C 2.595 179.458 176.870 -0.012 0.000 1.086 111 L CA 1.257 56.007 54.840 -0.150 0.000 0.760 111 L CB -0.911 41.089 42.059 -0.099 0.000 0.910 111 L HN 0.247 nan 8.230 nan 0.000 0.437 112 T N -0.901 113.662 114.554 0.014 0.000 2.720 112 T HA -0.196 4.152 4.350 -0.004 0.000 0.268 112 T C 1.939 176.691 174.700 0.086 0.000 1.037 112 T CA 1.196 63.324 62.100 0.046 0.000 1.144 112 T CB -0.075 68.818 68.868 0.042 0.000 0.864 112 T HN 0.282 nan 8.240 nan 0.000 0.444 113 Q N 0.415 120.302 119.800 0.145 0.000 2.137 113 Q HA 0.226 4.564 4.340 -0.004 0.000 0.198 113 Q C 2.712 178.895 176.000 0.305 0.000 0.960 113 Q CA 1.173 57.113 55.803 0.228 0.000 0.847 113 Q CB -0.690 28.236 28.738 0.314 0.000 0.915 113 Q HN 0.557 nan 8.270 nan 0.000 0.448 114 A N 1.564 124.584 122.820 0.334 0.000 1.902 114 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 114 A C 2.129 179.848 177.584 0.226 0.000 1.181 114 A CA 1.416 53.691 52.037 0.396 0.000 0.623 114 A CB -0.395 18.747 19.000 0.236 0.000 0.818 114 A HN 0.172 nan 8.150 nan 0.000 0.443 115 K N -0.133 120.350 120.400 0.138 0.000 2.113 115 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 115 K C 1.902 178.534 176.600 0.054 0.000 1.047 115 K CA 1.764 58.105 56.287 0.090 0.000 0.928 115 K CB -0.175 32.364 32.500 0.064 0.000 0.716 115 K HN 0.480 nan 8.250 nan 0.000 0.446 116 K N 0.064 120.489 120.400 0.041 0.000 2.211 116 K HA -0.058 4.260 4.320 -0.004 0.000 0.203 116 K C 1.934 178.489 176.600 -0.075 0.000 1.050 116 K CA 0.811 57.097 56.287 -0.001 0.000 0.945 116 K CB 0.155 32.661 32.500 0.009 0.000 0.732 116 K HN 0.132 nan 8.250 nan 0.000 0.451 117 L N -1.305 119.810 121.223 -0.181 0.000 2.467 117 L HA 0.146 4.484 4.340 -0.004 0.000 0.213 117 L C -0.144 176.392 176.870 -0.556 0.000 1.053 117 L CA -0.013 54.510 54.840 -0.527 0.000 0.847 117 L CB 0.394 41.834 42.059 -1.033 0.000 1.075 117 L HN -0.022 nan 8.230 nan 0.000 0.479 118 Y N -1.505 118.866 120.300 0.118 0.000 2.562 118 Y HA 0.459 5.007 4.550 -0.004 0.000 0.345 118 Y C -2.495 173.425 175.900 0.034 0.000 1.045 118 Y CA -3.591 54.557 58.100 0.080 0.000 1.028 118 Y CB 0.078 38.587 38.460 0.082 0.000 1.297 118 Y HN -0.254 nan 8.280 nan 0.000 0.463 119 P HA 0.136 nan 4.420 nan 0.000 0.265 119 P C -1.043 176.188 177.300 -0.115 0.000 1.193 119 P CA 0.138 63.213 63.100 -0.042 0.000 0.765 119 P CB 0.809 32.395 31.700 -0.189 0.000 0.823 120 V N 5.134 124.991 119.914 -0.096 0.000 2.888 120 V HA 0.587 4.705 4.120 -0.004 0.000 0.309 120 V C -1.143 174.947 176.094 -0.007 0.000 1.114 120 V CA -0.648 61.644 62.300 -0.015 0.000 0.940 120 V CB 1.645 33.563 31.823 0.158 0.000 1.021 120 V HN 0.330 nan 8.190 nan 0.000 0.426 124 S N 4.600 119.934 115.700 -0.609 0.000 2.589 124 S HA 0.497 4.965 4.470 -0.004 0.000 0.265 124 S C -2.435 172.131 174.600 -0.057 0.000 1.342 124 S CA -0.725 57.312 58.200 -0.271 0.000 1.005 124 S CB 0.310 63.359 63.200 -0.251 0.000 0.909 124 S HN 0.372 nan 8.310 nan 0.000 0.555 125 P HA 0.361 nan 4.420 nan 0.000 0.271 125 P C -0.723 176.697 177.300 0.200 0.000 1.233 125 P CA -0.307 62.935 63.100 0.237 0.000 0.789 125 P CB 0.214 32.088 31.700 0.290 0.000 0.951 126 A N 1.851 124.780 122.820 0.182 0.000 2.313 126 A HA 0.727 5.045 4.320 -0.004 0.000 0.323 126 A C -2.531 174.995 177.584 -0.096 0.000 1.133 126 A CA -2.034 49.855 52.037 -0.245 0.000 0.847 126 A CB -0.301 18.316 19.000 -0.638 0.000 1.308 126 A HN 0.342 nan 8.150 nan 0.000 0.475 127 P HA 0.261 nan 4.420 nan 0.000 0.268 127 P C -1.387 176.108 177.300 0.325 0.000 1.205 127 P CA 0.638 63.536 63.100 -0.336 0.000 0.771 127 P CB 0.116 31.456 31.700 -0.600 0.000 0.858 128 Y N 3.234 123.656 120.300 0.204 0.000 2.323 128 Y HA 0.448 4.996 4.550 -0.003 0.000 0.322 128 Y C -1.565 174.423 175.900 0.147 0.000 1.133 128 Y CA -1.479 56.751 58.100 0.216 0.000 1.093 128 Y CB 0.688 39.316 38.460 0.281 0.000 1.203 128 Y HN 0.215 nan 8.280 nan 0.000 0.427 129 I N 5.854 126.482 120.570 0.097 0.000 2.301 129 I HA 0.262 4.430 4.170 -0.004 0.000 0.292 129 I C -0.208 175.745 176.117 -0.274 0.000 1.046 129 I CA -0.152 61.091 61.300 -0.096 0.000 1.282 129 I CB 1.031 39.040 38.000 0.014 0.000 1.409 129 I HN 0.602 nan 8.210 nan 0.000 0.484 130 E N 5.857 125.788 120.200 -0.447 0.000 2.129 130 E HA 0.172 4.519 4.350 -0.004 0.000 0.268 130 E C 0.448 176.959 176.600 -0.149 0.000 0.900 130 E CA -0.585 55.594 56.400 -0.368 0.000 0.755 130 E CB 1.043 30.429 29.700 -0.524 0.000 1.117 130 E HN 0.492 nan 8.360 nan 0.000 0.410 131 Q N 2.114 121.874 119.800 -0.066 0.000 2.084 131 Q HA -0.150 4.187 4.340 -0.004 0.000 0.202 131 Q C 1.045 177.027 176.000 -0.029 0.000 0.978 131 Q CA 1.309 57.092 55.803 -0.033 0.000 0.844 131 Q CB 0.177 28.910 28.738 -0.008 0.000 0.898 131 Q HN 0.628 nan 8.270 nan 0.000 0.426 132 Q N 0.297 120.081 119.800 -0.025 0.000 2.444 132 Q HA -0.002 4.335 4.340 -0.004 0.000 0.206 132 Q C -0.281 175.704 176.000 -0.024 0.000 0.948 132 Q CA 0.398 56.191 55.803 -0.016 0.000 0.946 132 Q CB 0.335 29.071 28.738 -0.003 0.000 1.027 132 Q HN 0.180 nan 8.270 nan 0.000 0.513 133 D N -0.184 120.188 120.400 -0.047 0.000 2.517 133 D HA 0.144 4.781 4.640 -0.004 0.000 0.263 133 D C -1.954 174.312 176.300 -0.057 0.000 1.233 133 D CA -1.651 52.320 54.000 -0.047 0.000 0.849 133 D CB 1.057 41.826 40.800 -0.052 0.000 1.261 133 D HN -0.133 nan 8.370 nan 0.000 0.516 134 P HA 0.016 nan 4.420 nan 0.000 0.222 134 P C 1.374 178.662 177.300 -0.020 0.000 1.147 134 P CA 0.491 63.574 63.100 -0.029 0.000 0.790 134 P CB 0.271 31.961 31.700 -0.017 0.000 0.780 135 G N 0.195 108.983 108.800 -0.019 0.000 2.679 135 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.212 135 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.212 135 G C 1.742 176.634 174.900 -0.013 0.000 1.137 135 G CA -0.071 45.021 45.100 -0.014 0.000 0.787 135 G HN 0.243 nan 8.290 nan 0.000 0.534 136 R N 0.420 120.909 120.500 -0.019 0.000 2.096 136 R HA -0.054 4.283 4.340 -0.004 0.000 0.235 136 R C 2.472 178.782 176.300 0.017 0.000 1.127 136 R CA 1.401 57.496 56.100 -0.008 0.000 0.968 136 R CB -0.258 30.012 30.300 -0.049 0.000 0.861 136 R HN 0.361 nan 8.270 nan 0.000 0.440 137 R N 0.158 120.675 120.500 0.030 0.000 2.073 137 R HA -0.195 4.143 4.340 -0.004 0.000 0.234 137 R C 2.363 178.630 176.300 -0.055 0.000 1.134 137 R CA 1.932 58.068 56.100 0.059 0.000 0.952 137 R CB -0.245 30.119 30.300 0.107 0.000 0.850 137 R HN 0.035 nan 8.270 nan 0.000 0.433 138 R N 0.812 121.287 120.500 -0.041 0.000 2.073 138 R HA -0.042 4.296 4.340 -0.004 0.000 0.234 138 R C 2.175 178.429 176.300 -0.077 0.000 1.134 138 R CA 1.823 57.884 56.100 -0.065 0.000 0.952 138 R CB -0.340 29.937 30.300 -0.038 0.000 0.850 138 R HN 0.254 nan 8.270 nan 0.000 0.433 139 R N -0.865 119.606 120.500 -0.048 0.000 2.120 139 R HA -0.069 4.269 4.340 -0.004 0.000 0.234 139 R C 2.041 178.308 176.300 -0.055 0.000 1.123 139 R CA 1.863 57.941 56.100 -0.037 0.000 0.975 139 R CB -0.354 29.941 30.300 -0.008 0.000 0.866 139 R HN 0.297 nan 8.270 nan 0.000 0.446 140 T N 1.196 115.702 114.554 -0.080 0.000 2.812 140 T HA -0.005 4.342 4.350 -0.004 0.000 0.264 140 T C 1.924 176.460 174.700 -0.273 0.000 1.042 140 T CA 0.850 62.878 62.100 -0.119 0.000 1.140 140 T CB -0.060 68.769 68.868 -0.063 0.000 0.870 140 T HN 0.122 nan 8.240 nan 0.000 0.445 141 I N 1.451 121.789 120.570 -0.386 0.000 2.163 141 I HA -0.204 3.964 4.170 -0.004 0.000 0.243 141 I C 2.325 178.322 176.117 -0.199 0.000 1.085 141 I CA 1.231 62.308 61.300 -0.373 0.000 1.347 141 I CB -0.355 37.444 38.000 -0.334 0.000 1.044 141 I HN 0.138 nan 8.210 nan 0.000 0.408 142 D N 0.597 120.914 120.400 -0.138 0.000 2.104 142 D HA -0.182 4.455 4.640 -0.004 0.000 0.194 142 D C 1.990 178.241 176.300 -0.082 0.000 0.994 142 D CA 1.148 55.093 54.000 -0.092 0.000 0.830 142 D CB -0.382 40.380 40.800 -0.063 0.000 0.959 142 D HN 0.143 nan 8.370 nan 0.000 0.452 143 L N 0.730 121.912 121.223 -0.068 0.000 1.989 143 L HA -0.154 4.184 4.340 -0.004 0.000 0.211 143 L C 2.322 179.155 176.870 -0.061 0.000 1.071 143 L CA 1.823 56.639 54.840 -0.040 0.000 0.749 143 L CB -1.191 40.869 42.059 0.001 0.000 0.890 143 L HN -0.064 nan 8.230 nan 0.000 0.431 144 S N -1.259 114.399 115.700 -0.071 0.000 2.383 144 S HA -0.274 4.194 4.470 -0.004 0.000 0.229 144 S C 1.942 176.462 174.600 -0.134 0.000 1.030 144 S CA 1.715 59.890 58.200 -0.042 0.000 1.002 144 S CB -0.239 62.941 63.200 -0.033 0.000 0.829 144 S HN 0.687 nan 8.310 nan 0.000 0.467 145 Q N -0.189 119.533 119.800 -0.130 0.000 2.084 145 Q HA -0.118 4.220 4.340 -0.004 0.000 0.202 145 Q C 2.533 178.431 176.000 -0.170 0.000 0.978 145 Q CA 1.376 57.095 55.803 -0.140 0.000 0.844 145 Q CB -0.187 28.489 28.738 -0.103 0.000 0.898 145 Q HN 0.498 nan 8.270 nan 0.000 0.426 146 Q N 0.500 120.217 119.800 -0.139 0.000 2.079 146 Q HA -0.087 4.250 4.340 -0.004 0.000 0.200 146 Q C 2.213 178.103 176.000 -0.183 0.000 0.974 146 Q CA 1.096 56.823 55.803 -0.126 0.000 0.840 146 Q CB -0.234 28.458 28.738 -0.076 0.000 0.898 146 Q HN 0.439 nan 8.270 nan 0.000 0.430 147 L N 0.021 121.099 121.223 -0.242 0.000 2.083 147 L HA -0.158 4.180 4.340 -0.004 0.000 0.209 147 L C 2.395 178.862 176.870 -0.673 0.000 1.083 147 L CA 1.067 55.695 54.840 -0.354 0.000 0.752 147 L CB -0.667 41.225 42.059 -0.279 0.000 0.899 147 L HN 0.108 nan 8.230 nan 0.000 0.433 148 A N -0.247 122.067 122.820 -0.843 0.000 1.930 148 A HA -0.160 4.158 4.320 -0.004 0.000 0.217 148 A C 2.159 179.535 177.584 -0.347 0.000 1.175 148 A CA 1.285 52.829 52.037 -0.821 0.000 0.627 148 A CB -0.439 18.266 19.000 -0.493 0.000 0.815 148 A HN 0.246 nan 8.150 nan 0.000 0.443 149 L N -0.500 120.576 121.223 -0.244 0.000 2.056 149 L HA -0.076 4.262 4.340 -0.004 0.000 0.207 149 L C 2.595 179.401 176.870 -0.106 0.000 1.078 149 L CA 1.292 56.053 54.840 -0.133 0.000 0.749 149 L CB -0.847 41.150 42.059 -0.104 0.000 0.901 149 L HN 0.204 nan 8.230 nan 0.000 0.433 150 V N -1.497 118.342 119.914 -0.125 0.000 2.295 150 V HA -0.349 3.768 4.120 -0.004 0.000 0.246 150 V C 2.610 178.668 176.094 -0.061 0.000 1.049 150 V CA 1.787 64.039 62.300 -0.080 0.000 1.024 150 V CB -0.518 31.259 31.823 -0.076 0.000 0.648 150 V HN 0.522 nan 8.190 nan 0.000 0.447 151 C N -1.025 118.222 119.300 -0.089 0.000 2.432 151 C HA -0.173 4.284 4.460 -0.004 0.000 0.277 151 C C 2.825 177.822 174.990 0.012 0.000 1.249 151 C CA 0.853 59.863 59.018 -0.013 0.000 1.725 151 C CB -1.017 26.741 27.740 0.031 0.000 2.028 151 C HN 0.574 nan 8.230 nan 0.000 0.477 152 Q N 0.524 120.317 119.800 -0.013 0.000 2.096 152 Q HA -0.238 4.100 4.340 -0.004 0.000 0.208 152 Q C 1.701 177.706 176.000 0.008 0.000 0.993 152 Q CA 1.922 57.730 55.803 0.007 0.000 0.862 152 Q CB -0.397 28.333 28.738 -0.013 0.000 0.915 152 Q HN 0.659 nan 8.270 nan 0.000 0.416 153 D N -0.065 120.331 120.400 -0.007 0.000 2.219 153 D HA -0.074 4.564 4.640 -0.004 0.000 0.205 153 D C 1.561 177.866 176.300 0.007 0.000 0.970 153 D CA 0.822 54.821 54.000 -0.002 0.000 0.851 153 D CB 0.082 40.875 40.800 -0.011 0.000 0.943 153 D HN 0.251 nan 8.370 nan 0.000 0.488 154 L N 0.187 121.417 121.223 0.011 0.000 2.607 154 L HA 0.066 4.403 4.340 -0.004 0.000 0.228 154 L C -0.199 176.691 176.870 0.033 0.000 1.123 154 L CA -0.064 54.788 54.840 0.021 0.000 0.890 154 L CB 0.227 42.298 42.059 0.018 0.000 1.103 154 L HN -0.188 nan 8.230 nan 0.000 0.468 155 D N 0.528 120.950 120.400 0.038 0.000 2.800 155 D HA -0.133 4.505 4.640 -0.004 0.000 0.232 155 D C -0.380 175.957 176.300 0.061 0.000 1.137 155 D CA 0.478 54.507 54.000 0.048 0.000 0.718 155 D CB -1.218 39.606 40.800 0.039 0.000 1.084 155 D HN 0.012 nan 8.370 nan 0.000 0.432 156 V N 0.722 120.684 119.914 0.079 0.000 2.370 156 V HA 0.343 4.460 4.120 -0.004 0.000 0.283 156 V C -1.837 174.361 176.094 0.173 0.000 1.023 156 V CA -1.447 60.918 62.300 0.107 0.000 0.857 156 V CB 1.818 33.708 31.823 0.112 0.000 0.985 156 V HN -0.110 nan 8.190 nan 0.000 0.443 157 P HA 0.155 nan 4.420 nan 0.000 0.268 157 P C -1.373 176.276 177.300 0.583 0.000 1.204 157 P CA 0.134 63.431 63.100 0.328 0.000 0.768 157 P CB 0.152 31.916 31.700 0.107 0.000 0.842 158 Y N 3.854 124.420 120.300 0.442 0.000 2.338 158 Y HA 0.526 5.074 4.550 -0.004 0.000 0.333 158 Y C -1.392 174.475 175.900 -0.055 0.000 0.968 158 Y CA -1.339 56.879 58.100 0.197 0.000 1.123 158 Y CB 1.253 39.749 38.460 0.060 0.000 1.165 158 Y HN 0.183 nan 8.280 nan 0.000 0.452 159 L N 6.651 127.250 121.223 -1.041 0.000 2.265 159 L HA 0.414 4.752 4.340 -0.004 0.000 0.289 159 L C -0.982 175.241 176.870 -1.079 0.000 1.033 159 L CA -0.252 53.762 54.840 -1.377 0.000 0.814 159 L CB 0.884 41.631 42.059 -2.187 0.000 1.203 159 L HN 0.686 nan 8.230 nan 0.000 0.423 160 D N 3.511 123.515 120.400 -0.660 0.000 2.393 160 D HA 0.132 4.770 4.640 -0.004 0.000 0.232 160 D C 1.001 177.020 176.300 -0.469 0.000 1.192 160 D CA -0.018 53.728 54.000 -0.424 0.000 0.882 160 D CB 1.026 41.748 40.800 -0.131 0.000 1.038 160 D HN 0.430 nan 8.370 nan 0.000 0.499 161 V N 2.322 121.884 119.914 -0.587 0.000 3.406 161 V HA 0.083 4.200 4.120 -0.004 0.000 0.263 161 V C 1.941 177.699 176.094 -0.559 0.000 1.172 161 V CA 0.200 62.069 62.300 -0.718 0.000 1.140 161 V CB -1.027 30.061 31.823 -1.224 0.000 0.784 161 V HN 0.365 nan 8.190 nan 0.000 0.467 162 F N 3.336 122.997 119.950 -0.481 0.000 2.046 162 F HA -0.012 4.513 4.527 -0.003 0.000 0.297 162 F C 0.200 175.808 175.800 -0.321 0.000 1.123 162 F CA 2.692 60.467 58.000 -0.375 0.000 1.199 162 F CB -1.230 37.634 39.000 -0.228 0.000 0.972 162 F HN 0.247 nan 8.300 nan 0.000 0.474 163 P HA -0.142 nan 4.420 nan 0.000 0.220 163 P C 1.571 178.753 177.300 -0.197 0.000 1.148 163 P CA 1.578 64.642 63.100 -0.059 0.000 0.803 163 P CB -0.188 31.496 31.700 -0.025 0.000 0.782 164 L N -1.624 119.431 121.223 -0.281 0.000 2.554 164 L HA 0.064 4.402 4.340 -0.004 0.000 0.226 164 L C 2.309 178.966 176.870 -0.354 0.000 1.137 164 L CA 0.850 55.517 54.840 -0.289 0.000 0.863 164 L CB -0.651 41.223 42.059 -0.308 0.000 0.985 164 L HN -0.137 nan 8.230 nan 0.000 0.451 165 L N -1.306 119.618 121.223 -0.499 0.000 2.640 165 L HA 0.187 4.525 4.340 -0.004 0.000 0.230 165 L C 0.730 177.345 176.870 -0.424 0.000 1.123 165 L CA -0.103 54.396 54.840 -0.570 0.000 0.900 165 L CB 0.100 41.517 42.059 -1.071 0.000 1.146 165 L HN 0.215 nan 8.230 nan 0.000 0.484 166 E N 0.648 120.629 120.200 -0.365 0.000 2.369 166 E HA 0.157 4.505 4.350 -0.004 0.000 0.255 166 E C -0.199 176.330 176.600 -0.118 0.000 1.172 166 E CA -0.620 55.647 56.400 -0.221 0.000 0.932 166 E CB 0.784 30.377 29.700 -0.177 0.000 1.040 166 E HN -0.026 nan 8.360 nan 0.000 0.454 167 K N 1.948 122.310 120.400 -0.064 0.000 2.485 167 K HA -0.014 4.304 4.320 -0.004 0.000 0.277 167 K C -1.502 175.069 176.600 -0.048 0.000 0.990 167 K CA -0.403 55.861 56.287 -0.038 0.000 0.994 167 K CB 0.218 32.707 32.500 -0.018 0.000 0.906 167 K HN 0.339 nan 8.250 nan 0.000 0.488 168 P HA -0.004 nan 4.420 nan 0.000 0.257 168 P C -0.388 176.892 177.300 -0.033 0.000 1.325 168 P CA -0.070 63.008 63.100 -0.036 0.000 0.850 168 P CB 0.449 32.127 31.700 -0.037 0.000 1.324 169 S N 0.994 116.669 115.700 -0.042 0.000 2.561 169 S HA -0.006 4.461 4.470 -0.004 0.000 0.294 169 S C 1.499 176.119 174.600 0.033 0.000 1.294 169 S CA -0.093 58.094 58.200 -0.022 0.000 1.055 169 S CB 0.477 63.639 63.200 -0.062 0.000 0.819 169 S HN 0.076 nan 8.310 nan 0.000 0.503 170 V N 5.390 125.338 119.914 0.056 0.000 3.217 170 V HA 0.026 4.144 4.120 -0.004 0.000 0.264 170 V C 1.847 178.022 176.094 0.136 0.000 1.135 170 V CA 0.865 63.218 62.300 0.089 0.000 1.142 170 V CB -1.339 30.527 31.823 0.071 0.000 0.754 170 V HN 0.981 nan 8.190 nan 0.000 0.484 171 W N 1.262 122.512 121.300 -0.083 0.000 2.280 171 W HA -0.299 4.360 4.660 -0.003 0.000 0.332 171 W C 2.005 178.467 176.519 -0.095 0.000 1.300 171 W CA 2.767 60.031 57.345 -0.135 0.000 1.274 171 W CB -0.428 28.902 29.460 -0.216 0.000 1.141 171 W HN 0.331 nan 8.180 nan 0.000 0.474 172 L N -0.905 120.402 121.223 0.141 0.000 2.156 172 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 172 L C 2.856 179.732 176.870 0.009 0.000 1.095 172 L CA 1.443 56.316 54.840 0.054 0.000 0.770 172 L CB -1.301 40.822 42.059 0.108 0.000 0.914 172 L HN 0.146 nan 8.230 nan 0.000 0.439 173 H N 0.813 119.865 119.070 -0.029 0.000 2.321 173 H HA -0.174 4.380 4.556 -0.004 0.000 0.300 173 H C 1.842 177.133 175.328 -0.062 0.000 1.087 173 H CA 1.904 57.932 56.048 -0.033 0.000 1.319 173 H CB 0.309 30.059 29.762 -0.021 0.000 1.379 173 H HN 0.429 nan 8.280 nan 0.000 0.501 174 E N 0.274 120.377 120.200 -0.162 0.000 2.072 174 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 174 E C 2.456 178.902 176.600 -0.258 0.000 0.985 174 E CA 0.694 56.954 56.400 -0.232 0.000 0.801 174 E CB -0.066 29.537 29.700 -0.161 0.000 0.750 174 E HN 0.540 nan 8.360 nan 0.000 0.452 175 A N 1.716 124.364 122.820 -0.286 0.000 1.908 175 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 175 A C 1.989 179.484 177.584 -0.148 0.000 1.181 175 A CA 1.335 53.226 52.037 -0.242 0.000 0.627 175 A CB -0.186 18.652 19.000 -0.270 0.000 0.818 175 A HN -0.028 nan 8.150 nan 0.000 0.445 176 K N -0.394 119.920 120.400 -0.143 0.000 2.296 176 K HA 0.144 4.462 4.320 -0.004 0.000 0.200 176 K C 1.784 178.307 176.600 -0.128 0.000 1.048 176 K CA 1.036 57.264 56.287 -0.099 0.000 0.966 176 K CB -0.415 32.046 32.500 -0.066 0.000 0.754 176 K HN 0.453 nan 8.250 nan 0.000 0.466 177 A N 0.985 123.679 122.820 -0.210 0.000 2.251 177 A HA -0.026 4.291 4.320 -0.004 0.000 0.209 177 A C 1.594 179.109 177.584 -0.114 0.000 1.187 177 A CA 0.525 52.451 52.037 -0.185 0.000 0.823 177 A CB -0.209 18.614 19.000 -0.295 0.000 0.846 177 A HN 0.238 nan 8.150 nan 0.000 0.486 178 N N 0.533 119.173 118.700 -0.100 0.000 2.019 178 N HA 0.002 4.740 4.740 -0.004 0.000 0.197 178 N C 0.430 175.922 175.510 -0.030 0.000 1.232 178 N CA 1.084 54.101 53.050 -0.056 0.000 1.059 178 N CB 0.118 38.574 38.487 -0.051 0.000 1.352 178 N HN 0.182 nan 8.380 nan 0.000 0.428 179 D N -1.771 118.622 120.400 -0.013 0.000 2.440 179 D HA 0.289 4.927 4.640 -0.004 0.000 0.216 179 D C 0.944 177.237 176.300 -0.011 0.000 1.150 179 D CA 0.486 54.488 54.000 0.003 0.000 0.832 179 D CB 0.028 40.856 40.800 0.045 0.000 0.992 179 D HN 0.699 nan 8.370 nan 0.000 0.502 180 G N -0.524 108.260 108.800 -0.027 0.000 2.241 180 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.244 180 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.244 180 G C 0.867 175.768 174.900 0.001 0.000 0.998 180 G CA 0.399 45.503 45.100 0.008 0.000 0.621 180 G HN 0.371 nan 8.290 nan 0.000 0.519 181 V N -0.497 119.309 119.914 -0.179 0.000 3.029 181 V HA 0.327 4.445 4.120 -0.004 0.000 0.230 181 V C 0.832 176.679 176.094 -0.412 0.000 1.254 181 V CA 1.153 63.166 62.300 -0.478 0.000 1.276 181 V CB 0.085 31.345 31.823 -0.937 0.000 1.080 181 V HN 0.425 nan 8.190 nan 0.000 0.495 182 H N 2.540 121.560 119.070 -0.084 0.000 2.467 182 H HA 0.478 5.032 4.556 -0.003 0.000 0.326 182 H C -2.463 172.707 175.328 -0.263 0.000 1.094 182 H CA -1.900 54.117 56.048 -0.052 0.000 1.253 182 H CB 1.558 31.343 29.762 0.038 0.000 1.439 182 H HN 0.254 nan 8.280 nan 0.000 0.479 183 P HA 0.132 nan 4.420 nan 0.000 0.302 183 P C -0.566 176.597 177.300 -0.229 0.000 1.307 183 P CA -0.382 62.375 63.100 -0.573 0.000 0.754 183 P CB 1.703 32.667 31.700 -1.226 0.000 1.298 184 Q N -1.426 118.287 119.800 -0.145 0.000 3.331 184 Q HA 0.573 4.911 4.340 -0.004 0.000 0.279 184 Q C 1.694 177.769 176.000 0.125 0.000 1.025 184 Q CA -0.597 55.236 55.803 0.049 0.000 0.743 184 Q CB -0.255 28.487 28.738 0.008 0.000 2.725 184 Q HN 0.321 nan 8.270 nan 0.000 0.380 185 A N 0.274 123.158 122.820 0.106 0.000 1.898 185 A HA -0.062 4.256 4.320 -0.004 0.000 0.216 185 A C 1.902 179.562 177.584 0.126 0.000 1.181 185 A CA 1.977 54.091 52.037 0.128 0.000 0.620 185 A CB -1.472 17.570 19.000 0.071 0.000 0.819 185 A HN 0.749 nan 8.150 nan 0.000 0.442 186 G N -0.469 108.378 108.800 0.079 0.000 2.446 186 G HA2 0.001 3.959 3.960 -0.004 0.000 0.217 186 G HA3 0.001 3.959 3.960 -0.004 0.000 0.217 186 G C 1.525 176.484 174.900 0.098 0.000 1.168 186 G CA 1.302 46.447 45.100 0.075 0.000 0.771 186 G HN 0.689 nan 8.290 nan 0.000 0.551 187 G N -0.293 108.536 108.800 0.049 0.000 2.404 187 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.215 187 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.215 187 G C 1.624 176.681 174.900 0.261 0.000 1.174 187 G CA 0.798 45.959 45.100 0.102 0.000 0.780 187 G HN 0.413 nan 8.290 nan 0.000 0.537 188 Y N 1.323 121.763 120.300 0.235 0.000 2.352 188 Y HA -0.029 4.519 4.550 -0.003 0.000 0.292 188 Y C 3.231 179.274 175.900 0.238 0.000 1.136 188 Y CA 1.406 59.685 58.100 0.299 0.000 1.227 188 Y CB -0.496 38.057 38.460 0.155 0.000 0.991 188 Y HN 0.121 nan 8.280 nan 0.000 0.545 189 T N -0.438 114.289 114.554 0.288 0.000 2.821 189 T HA -0.152 4.196 4.350 -0.004 0.000 0.267 189 T C 1.687 176.478 174.700 0.152 0.000 1.046 189 T CA 1.485 63.694 62.100 0.182 0.000 1.139 189 T CB -0.116 68.822 68.868 0.118 0.000 0.871 189 T HN 0.426 nan 8.240 nan 0.000 0.454 190 E N 0.141 120.431 120.200 0.149 0.000 2.072 190 E HA -0.090 4.257 4.350 -0.004 0.000 0.191 190 E C 1.906 178.523 176.600 0.028 0.000 0.985 190 E CA 0.813 57.253 56.400 0.067 0.000 0.801 190 E CB -0.240 29.488 29.700 0.047 0.000 0.750 190 E HN 0.388 nan 8.360 nan 0.000 0.452 191 F N 1.805 121.706 119.950 -0.083 0.000 2.069 191 F HA -0.204 4.322 4.527 -0.003 0.000 0.298 191 F C 2.323 177.977 175.800 -0.243 0.000 1.113 191 F CA 1.397 59.234 58.000 -0.271 0.000 1.214 191 F CB -0.706 38.156 39.000 -0.231 0.000 0.978 191 F HN -0.065 nan 8.300 nan 0.000 0.474 192 A N 0.548 123.551 122.820 0.306 0.000 1.892 192 A HA -0.292 4.025 4.320 -0.004 0.000 0.218 192 A C 2.437 180.029 177.584 0.013 0.000 1.188 192 A CA 2.106 54.239 52.037 0.160 0.000 0.631 192 A CB -1.015 18.077 19.000 0.153 0.000 0.822 192 A HN 0.498 nan 8.150 nan 0.000 0.447 193 R N -0.201 120.305 120.500 0.009 0.000 2.096 193 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 193 R C 1.884 178.139 176.300 -0.075 0.000 1.127 193 R CA 1.742 57.828 56.100 -0.024 0.000 0.968 193 R CB -0.454 29.839 30.300 -0.012 0.000 0.861 193 R HN 0.557 nan 8.270 nan 0.000 0.440 194 I N 0.385 120.864 120.570 -0.152 0.000 2.179 194 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 194 I C 2.292 178.287 176.117 -0.203 0.000 1.088 194 I CA 1.100 62.261 61.300 -0.232 0.000 1.357 194 I CB -0.242 37.498 38.000 -0.433 0.000 1.051 194 I HN 0.016 nan 8.210 nan 0.000 0.409 195 V N 0.768 120.532 119.914 -0.251 0.000 2.332 195 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 195 V C 2.307 178.277 176.094 -0.206 0.000 1.055 195 V CA 2.019 64.168 62.300 -0.251 0.000 1.038 195 V CB -0.775 30.805 31.823 -0.404 0.000 0.651 195 V HN 0.443 nan 8.190 nan 0.000 0.450 196 E N 0.373 120.458 120.200 -0.191 0.000 2.204 196 E HA -0.174 4.174 4.350 -0.004 0.000 0.195 196 E C 1.531 178.231 176.600 0.167 0.000 0.990 196 E CA 1.110 57.507 56.400 -0.005 0.000 0.821 196 E CB -0.167 29.547 29.700 0.023 0.000 0.750 196 E HN 0.581 nan 8.360 nan 0.000 0.477 197 N N -0.231 118.542 118.700 0.121 0.000 2.322 197 N HA -0.043 4.695 4.740 -0.004 0.000 0.194 197 N C -0.650 175.010 175.510 0.250 0.000 1.126 197 N CA 0.122 53.263 53.050 0.151 0.000 0.845 197 N CB 0.087 38.616 38.487 0.069 0.000 0.976 197 N HN 0.165 nan 8.380 nan 0.000 0.475 198 W N 3.598 124.941 121.300 0.070 0.000 2.311 198 W HA 0.114 4.771 4.660 -0.004 0.000 0.310 198 W C 0.804 177.436 176.519 0.188 0.000 1.274 198 W CA -1.345 56.056 57.345 0.094 0.000 1.215 198 W CB 0.553 30.057 29.460 0.073 0.000 1.227 198 W HN 0.119 nan 8.180 nan 0.000 0.523 199 D N 3.543 124.076 120.400 0.223 0.000 2.133 199 D HA -0.271 4.367 4.640 -0.004 0.000 0.195 199 D C 1.844 178.057 176.300 -0.145 0.000 0.997 199 D CA 2.104 56.136 54.000 0.052 0.000 0.840 199 D CB -0.872 39.976 40.800 0.079 0.000 0.947 199 D HN 0.328 nan 8.370 nan 0.000 0.452 200 A N -0.192 122.268 122.820 -0.600 0.000 1.972 200 A HA -0.123 4.195 4.320 -0.004 0.000 0.219 200 A C 2.104 179.474 177.584 -0.358 0.000 1.169 200 A CA 1.261 52.921 52.037 -0.629 0.000 0.635 200 A CB -1.381 16.943 19.000 -1.127 0.000 0.810 200 A HN 0.575 nan 8.150 nan 0.000 0.446 201 W N 0.445 121.461 121.300 -0.474 0.000 2.407 201 W HA -0.088 4.570 4.660 -0.004 0.000 0.305 201 W C 1.620 178.292 176.519 0.255 0.000 1.196 201 W CA 1.423 58.790 57.345 0.037 0.000 1.311 201 W CB -0.274 29.318 29.460 0.220 0.000 1.135 201 W HN 0.307 nan 8.180 nan 0.000 0.514 202 L N 1.133 122.541 121.223 0.309 0.000 2.027 202 L HA -0.261 4.076 4.340 -0.004 0.000 0.206 202 L C 1.976 178.929 176.870 0.138 0.000 1.074 202 L CA 1.419 56.399 54.840 0.234 0.000 0.745 202 L CB -1.119 41.060 42.059 0.201 0.000 0.898 202 L HN -0.110 nan 8.230 nan 0.000 0.433 203 N N -1.474 117.275 118.700 0.081 0.000 2.550 203 N HA -0.158 4.580 4.740 -0.004 0.000 0.186 203 N C 1.298 176.823 175.510 0.025 0.000 1.110 203 N CA 0.619 53.692 53.050 0.038 0.000 0.912 203 N CB -0.086 38.412 38.487 0.018 0.000 0.968 203 N HN 0.422 nan 8.380 nan 0.000 0.448 204 W N 0.058 121.248 121.300 -0.183 0.000 2.580 204 W HA 0.289 4.946 4.660 -0.004 0.000 0.287 204 W C 0.290 176.557 176.519 -0.420 0.000 1.175 204 W CA 0.060 57.208 57.345 -0.328 0.000 1.409 204 W CB -0.167 29.014 29.460 -0.466 0.000 1.101 204 W HN -0.246 nan 8.180 nan 0.000 0.558 205 F N 0.000 119.805 119.950 -0.241 0.000 2.286 205 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 205 F CA 0.000 57.808 58.000 -0.320 0.000 1.383 205 F CB 0.000 38.817 39.000 -0.305 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574