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 3km6_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASSLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.099 177.300 -0.334 0.000 1.155 2 P CA 0.000 62.913 63.100 -0.311 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.171 0.000 0.726 3 Y N 0.305 120.568 120.300 -0.063 0.000 2.320 3 Y HA 0.666 5.218 4.550 0.003 0.000 0.334 3 Y C 0.774 176.579 175.900 -0.158 0.000 1.055 3 Y CA -0.206 57.777 58.100 -0.196 0.000 1.143 3 Y CB 1.931 40.389 38.460 -0.003 0.000 1.193 3 Y HN 0.156 nan 8.280 nan 0.000 0.477 4 T N 3.061 117.476 114.554 -0.232 0.000 2.881 4 T HA 0.432 4.784 4.350 0.002 0.000 0.291 4 T C -0.925 173.698 174.700 -0.128 0.000 0.990 4 T CA -0.678 61.373 62.100 -0.082 0.000 0.976 4 T CB 1.092 69.911 68.868 -0.082 0.000 0.970 4 T HN 0.263 nan 8.240 nan 0.000 0.438 5 V N 3.974 123.982 119.914 0.157 0.000 2.383 5 V HA 0.431 4.553 4.120 0.002 0.000 0.275 5 V C -0.098 176.090 176.094 0.156 0.000 1.036 5 V CA -0.591 61.837 62.300 0.213 0.000 0.889 5 V CB 1.465 33.450 31.823 0.270 0.000 0.985 5 V HN 0.711 nan 8.190 nan 0.000 0.459 6 V N 6.483 126.461 119.914 0.106 0.000 2.357 6 V HA 0.588 4.709 4.120 0.002 0.000 0.284 6 V C -0.811 175.344 176.094 0.101 0.000 1.018 6 V CA -0.470 61.876 62.300 0.077 0.000 0.841 6 V CB 1.099 32.943 31.823 0.035 0.000 0.991 6 V HN 0.775 nan 8.190 nan 0.000 0.437 7 Y N 4.250 124.460 120.300 -0.150 0.000 2.713 7 Y HA 0.614 5.165 4.550 0.001 0.000 0.335 7 Y C -0.722 174.990 175.900 -0.312 0.000 1.222 7 Y CA -2.013 55.920 58.100 -0.279 0.000 1.061 7 Y CB 1.421 39.835 38.460 -0.077 0.000 1.314 7 Y HN 0.485 nan 8.280 nan 0.000 0.453 8 F N 3.881 123.429 119.950 -0.670 0.000 2.485 8 F HA 0.292 4.821 4.527 0.003 0.000 0.327 8 F C -1.593 174.010 175.800 -0.329 0.000 1.203 8 F CA -1.681 55.996 58.000 -0.538 0.000 1.295 8 F CB -0.081 38.495 39.000 -0.708 0.000 1.191 8 F HN 0.190 nan 8.300 nan 0.000 0.588 9 P HA 0.131 nan 4.420 nan 0.000 0.226 9 P C -0.877 176.432 177.300 0.016 0.000 1.783 9 P CA 0.279 63.401 63.100 0.035 0.000 0.980 9 P CB -0.222 31.497 31.700 0.032 0.000 1.967 10 V N -1.344 118.589 119.914 0.033 0.000 3.159 10 V HA 0.481 4.603 4.120 0.002 0.000 0.308 10 V C 1.283 177.498 176.094 0.201 0.000 1.190 10 V CA -1.188 61.146 62.300 0.057 0.000 1.037 10 V CB 2.450 34.274 31.823 0.001 0.000 1.060 10 V HN -0.059 nan 8.190 nan 0.000 0.437 11 R N 1.411 121.995 120.500 0.139 0.000 2.056 11 R HA 0.273 4.615 4.340 0.002 0.000 0.227 11 R C 1.692 178.153 176.300 0.268 0.000 1.149 11 R CA 1.419 57.620 56.100 0.168 0.000 0.937 11 R CB -0.874 29.442 30.300 0.027 0.000 0.835 11 R HN 1.464 nan 8.270 nan 0.000 0.430 12 G N 1.107 110.047 108.800 0.232 0.000 2.661 12 G HA2 -0.412 3.549 3.960 0.002 0.000 0.327 12 G HA3 -0.412 3.549 3.960 0.002 0.000 0.327 12 G C 0.529 175.530 174.900 0.169 0.000 1.320 12 G CA 0.891 46.156 45.100 0.274 0.000 0.997 12 G HN 0.413 nan 8.290 nan 0.000 0.543 13 R N -0.755 119.830 120.500 0.142 0.000 2.323 13 R HA 0.163 4.504 4.340 0.002 0.000 0.198 13 R C 1.973 178.116 176.300 -0.262 0.000 0.988 13 R CA 0.873 56.937 56.100 -0.060 0.000 1.041 13 R CB -0.365 29.917 30.300 -0.030 0.000 0.926 13 R HN 0.408 nan 8.270 nan 0.000 0.476 14 C N -0.977 118.119 119.300 -0.341 0.000 2.926 14 C HA 0.295 4.756 4.460 0.002 0.000 0.272 14 C C 2.451 177.377 174.990 -0.107 0.000 1.249 14 C CA -0.235 58.588 59.018 -0.324 0.000 1.691 14 C CB 0.030 27.512 27.740 -0.431 0.000 1.983 14 C HN 0.525 nan 8.230 nan 0.000 0.615 15 A N 1.402 124.236 122.820 0.023 0.000 1.883 15 A HA -0.048 4.274 4.320 0.002 0.000 0.217 15 A C 2.348 179.982 177.584 0.083 0.000 1.186 15 A CA 2.277 54.408 52.037 0.156 0.000 0.624 15 A CB -0.811 18.306 19.000 0.195 0.000 0.822 15 A HN 0.555 nan 8.150 nan 0.000 0.444 16 A N 0.157 122.974 122.820 -0.004 0.000 1.873 16 A HA 0.038 4.359 4.320 0.002 0.000 0.215 16 A C 2.132 179.602 177.584 -0.190 0.000 1.186 16 A CA 1.697 53.715 52.037 -0.032 0.000 0.616 16 A CB -0.823 18.173 19.000 -0.006 0.000 0.823 16 A HN 1.073 nan 8.150 nan 0.000 0.442 17 L N -1.705 119.341 121.223 -0.295 0.000 2.201 17 L HA 0.015 4.356 4.340 0.002 0.000 0.212 17 L C 2.130 178.598 176.870 -0.671 0.000 1.105 17 L CA 1.921 56.466 54.840 -0.492 0.000 0.775 17 L CB -0.688 41.036 42.059 -0.558 0.000 0.913 17 L HN 0.181 nan 8.230 nan 0.000 0.440 18 R N -0.237 119.918 120.500 -0.576 0.000 2.066 18 R HA 0.030 4.371 4.340 0.002 0.000 0.232 18 R C 2.319 178.067 176.300 -0.919 0.000 1.131 18 R CA 1.940 57.556 56.100 -0.806 0.000 0.955 18 R CB -0.483 29.697 30.300 -0.200 0.000 0.851 18 R HN 0.396 nan 8.270 nan 0.000 0.432 19 M N 0.568 119.827 119.600 -0.568 0.000 2.108 19 M HA -0.197 4.284 4.480 0.002 0.000 0.261 19 M C 2.418 178.311 176.300 -0.677 0.000 1.066 19 M CA 1.552 56.563 55.300 -0.483 0.000 1.107 19 M CB -0.428 32.151 32.600 -0.036 0.000 1.356 19 M HN 0.243 nan 8.290 nan 0.000 0.406 20 L N 0.748 121.385 121.223 -0.977 0.000 1.989 20 L HA -0.257 4.084 4.340 0.002 0.000 0.211 20 L C 2.275 178.627 176.870 -0.862 0.000 1.071 20 L CA 1.598 55.550 54.840 -1.479 0.000 0.749 20 L CB -0.262 41.113 42.059 -1.141 0.000 0.890 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 L N -0.266 120.488 121.223 -0.782 0.000 2.046 21 L HA -0.200 4.141 4.340 0.002 0.000 0.208 21 L C 2.850 179.551 176.870 -0.282 0.000 1.077 21 L CA 1.201 55.687 54.840 -0.590 0.000 0.747 21 L CB -0.819 40.711 42.059 -0.881 0.000 0.896 21 L HN 0.398 nan 8.230 nan 0.000 0.432 22 A N -0.199 122.429 122.820 -0.319 0.000 1.902 22 A HA -0.290 4.031 4.320 0.002 0.000 0.217 22 A C 1.987 179.525 177.584 -0.077 0.000 1.181 22 A CA 2.189 54.170 52.037 -0.094 0.000 0.623 22 A CB -0.654 18.135 19.000 -0.351 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 D N -1.177 119.132 120.400 -0.152 0.000 2.224 23 D HA -0.085 4.556 4.640 0.002 0.000 0.205 23 D C 1.665 177.954 176.300 -0.018 0.000 0.965 23 D CA 0.785 54.771 54.000 -0.023 0.000 0.852 23 D CB 0.004 40.868 40.800 0.106 0.000 0.947 23 D HN 0.277 nan 8.370 nan 0.000 0.494 24 Q N -0.448 119.297 119.800 -0.093 0.000 2.365 24 Q HA 0.202 4.543 4.340 0.002 0.000 0.203 24 Q C 1.220 177.218 176.000 -0.003 0.000 0.929 24 Q CA 0.628 56.400 55.803 -0.052 0.000 0.948 24 Q CB 0.464 29.137 28.738 -0.107 0.000 1.043 24 Q HN 0.381 nan 8.270 nan 0.000 0.505 25 G N 1.202 110.013 108.800 0.017 0.000 2.160 25 G HA2 -0.231 3.730 3.960 0.002 0.000 0.251 25 G HA3 -0.231 3.730 3.960 0.002 0.000 0.251 25 G C 0.028 174.978 174.900 0.084 0.000 1.008 25 G CA 0.064 45.194 45.100 0.050 0.000 0.724 25 G HN 0.216 nan 8.290 nan 0.000 0.514 26 Q N 0.200 120.067 119.800 0.112 0.000 2.230 26 Q HA 0.622 4.963 4.340 0.002 0.000 0.248 26 Q C 0.265 176.450 176.000 0.308 0.000 0.915 26 Q CA -0.183 55.745 55.803 0.208 0.000 0.900 26 Q CB 1.689 30.547 28.738 0.200 0.000 1.229 26 Q HN 0.278 nan 8.270 nan 0.000 0.439 27 S N 1.561 117.437 115.700 0.295 0.000 2.646 27 S HA 0.717 5.189 4.470 0.002 0.000 0.276 27 S C -0.661 174.224 174.600 0.475 0.000 1.222 27 S CA -0.687 57.661 58.200 0.247 0.000 1.014 27 S CB 0.620 63.876 63.200 0.093 0.000 0.991 27 S HN 0.595 nan 8.310 nan 0.000 0.533 28 W N 1.151 122.510 121.300 0.098 0.000 3.275 28 W HA 0.614 5.276 4.660 0.002 0.000 0.306 28 W C -1.582 174.975 176.519 0.064 0.000 1.259 28 W CA -0.953 56.457 57.345 0.109 0.000 1.194 28 W CB 0.637 30.173 29.460 0.126 0.000 1.375 28 W HN 0.550 nan 8.180 nan 0.000 0.564 29 K N 2.026 122.518 120.400 0.153 0.000 2.143 29 K HA 0.268 4.589 4.320 0.002 0.000 0.272 29 K C -0.474 176.236 176.600 0.184 0.000 1.001 29 K CA -0.342 55.971 56.287 0.043 0.000 0.915 29 K CB 1.108 33.632 32.500 0.039 0.000 1.047 29 K HN 0.495 nan 8.250 nan 0.000 0.458 30 E N 3.441 123.699 120.200 0.097 0.000 2.115 30 E HA 0.126 4.477 4.350 0.002 0.000 0.282 30 E C -0.980 175.686 176.600 0.109 0.000 0.987 30 E CA -0.242 56.265 56.400 0.178 0.000 0.797 30 E CB 1.524 31.323 29.700 0.164 0.000 1.086 30 E HN 0.546 nan 8.360 nan 0.000 0.397 31 E N 1.862 122.129 120.200 0.111 0.000 2.113 31 E HA 0.292 4.643 4.350 0.002 0.000 0.273 31 E C -0.626 176.015 176.600 0.069 0.000 0.924 31 E CA -0.607 55.836 56.400 0.071 0.000 0.764 31 E CB 1.981 31.712 29.700 0.051 0.000 1.104 31 E HN 0.119 nan 8.360 nan 0.000 0.406 32 V N 4.063 124.012 119.914 0.057 0.000 2.432 32 V HA 0.144 4.266 4.120 0.002 0.000 0.275 32 V C -0.002 176.110 176.094 0.030 0.000 1.043 32 V CA -0.601 61.727 62.300 0.046 0.000 0.925 32 V CB 1.445 33.301 31.823 0.054 0.000 0.985 32 V HN 0.409 nan 8.190 nan 0.000 0.466 33 V N 4.970 124.873 119.914 -0.018 0.000 2.347 33 V HA 0.360 4.481 4.120 0.002 0.000 0.280 33 V C 0.625 176.801 176.094 0.137 0.000 1.021 33 V CA -0.522 61.789 62.300 0.018 0.000 0.847 33 V CB 1.646 33.397 31.823 -0.121 0.000 0.990 33 V HN 1.033 nan 8.190 nan 0.000 0.444 34 T N 1.920 116.575 114.554 0.169 0.000 2.828 34 T HA 0.314 4.666 4.350 0.002 0.000 0.290 34 T C 1.293 176.151 174.700 0.264 0.000 1.019 34 T CA -0.459 61.748 62.100 0.179 0.000 1.031 34 T CB 1.506 70.443 68.868 0.114 0.000 1.001 34 T HN 0.152 nan 8.240 nan 0.000 0.531 35 V N 1.084 121.099 119.914 0.168 0.000 2.343 35 V HA -0.153 3.968 4.120 0.002 0.000 0.247 35 V C 2.845 179.054 176.094 0.192 0.000 1.051 35 V CA 2.387 64.774 62.300 0.146 0.000 1.036 35 V CB -1.019 30.812 31.823 0.012 0.000 0.654 35 V HN 1.093 nan 8.190 nan 0.000 0.451 36 E N -0.107 120.172 120.200 0.132 0.000 2.085 36 E HA -0.241 4.110 4.350 0.002 0.000 0.194 36 E C 2.164 178.843 176.600 0.133 0.000 0.994 36 E CA 2.001 58.466 56.400 0.108 0.000 0.801 36 E CB -0.181 29.562 29.700 0.071 0.000 0.743 36 E HN 0.615 nan 8.360 nan 0.000 0.453 37 T N 0.756 115.410 114.554 0.167 0.000 2.708 37 T HA -0.183 4.168 4.350 0.002 0.000 0.266 37 T C 1.247 176.087 174.700 0.234 0.000 1.037 37 T CA 1.178 63.380 62.100 0.170 0.000 1.146 37 T CB -0.572 68.398 68.868 0.170 0.000 0.865 37 T HN 0.433 nan 8.240 nan 0.000 0.435 38 W N 1.892 123.269 121.300 0.128 0.000 2.335 38 W HA -0.200 4.461 4.660 0.003 0.000 0.311 38 W C 1.998 178.580 176.519 0.106 0.000 1.213 38 W CA 1.316 58.761 57.345 0.166 0.000 1.274 38 W CB -0.201 29.466 29.460 0.345 0.000 1.148 38 W HN 0.375 nan 8.180 nan 0.000 0.498 39 Q N -0.125 119.766 119.800 0.152 0.000 2.364 39 Q HA -0.221 4.120 4.340 0.002 0.000 0.207 39 Q C 2.114 178.087 176.000 -0.044 0.000 0.970 39 Q CA 1.198 57.009 55.803 0.013 0.000 0.888 39 Q CB -0.370 28.408 28.738 0.066 0.000 0.951 39 Q HN 0.265 nan 8.270 nan 0.000 0.469 40 E N -0.158 120.030 120.200 -0.020 0.000 2.118 40 E HA -0.193 4.159 4.350 0.002 0.000 0.195 40 E C 1.290 177.836 176.600 -0.090 0.000 0.992 40 E CA 1.514 57.893 56.400 -0.035 0.000 0.804 40 E CB 0.053 29.752 29.700 -0.002 0.000 0.741 40 E HN 0.464 nan 8.360 nan 0.000 0.458 41 G N -0.633 108.064 108.800 -0.173 0.000 2.259 41 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 41 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 41 G C 1.392 176.162 174.900 -0.217 0.000 1.001 41 G CA 0.685 45.640 45.100 -0.240 0.000 0.627 41 G HN 0.318 nan 8.290 nan 0.000 0.501 42 S N 0.089 115.711 115.700 -0.130 0.000 2.356 42 S HA -0.017 4.455 4.470 0.002 0.000 0.223 42 S C 2.179 176.736 174.600 -0.073 0.000 1.032 42 S CA 1.638 59.789 58.200 -0.080 0.000 1.005 42 S CB -0.204 62.976 63.200 -0.033 0.000 0.867 42 S HN 0.575 nan 8.310 nan 0.000 0.449 43 L N 2.083 123.271 121.223 -0.057 0.000 2.056 43 L HA 0.044 4.386 4.340 0.002 0.000 0.207 43 L C 2.198 179.037 176.870 -0.051 0.000 1.078 43 L CA 1.776 56.636 54.840 0.034 0.000 0.749 43 L CB -0.570 41.608 42.059 0.198 0.000 0.901 43 L HN 0.166 nan 8.230 nan 0.000 0.433 44 K N -0.522 119.600 120.400 -0.463 0.000 2.032 44 K HA -0.211 4.110 4.320 0.002 0.000 0.209 44 K C 1.956 178.424 176.600 -0.221 0.000 1.048 44 K CA 1.615 57.526 56.287 -0.626 0.000 0.927 44 K CB -0.295 31.502 32.500 -1.172 0.000 0.712 44 K HN 0.417 nan 8.250 nan 0.000 0.441 45 A N 0.656 123.359 122.820 -0.196 0.000 1.969 45 A HA -0.129 4.192 4.320 0.002 0.000 0.218 45 A C 2.046 179.586 177.584 -0.074 0.000 1.169 45 A CA 1.997 53.966 52.037 -0.114 0.000 0.635 45 A CB -0.591 18.348 19.000 -0.101 0.000 0.810 45 A HN 0.569 nan 8.150 nan 0.000 0.445 46 S N -0.810 114.863 115.700 -0.046 0.000 2.562 46 S HA 0.143 4.614 4.470 0.002 0.000 0.221 46 S C 0.704 175.295 174.600 -0.016 0.000 0.975 46 S CA 0.382 58.574 58.200 -0.014 0.000 0.918 46 S CB -0.294 62.920 63.200 0.024 0.000 0.772 46 S HN 0.258 nan 8.310 nan 0.000 0.531 47 S N 2.037 117.713 115.700 -0.040 0.000 2.565 47 S HA 0.375 4.847 4.470 0.002 0.000 0.274 47 S C 0.894 175.194 174.600 -0.499 0.000 1.309 47 S CA -0.626 57.448 58.200 -0.211 0.000 1.043 47 S CB 1.357 64.587 63.200 0.050 0.000 0.939 47 S HN 0.372 nan 8.310 nan 0.000 0.504 48 L N 3.259 123.825 121.223 -1.094 0.000 1.990 48 L HA -0.133 4.208 4.340 0.002 0.000 0.213 48 L C 0.878 177.361 176.870 -0.645 0.000 1.072 48 L CA 2.178 56.504 54.840 -0.856 0.000 0.755 48 L CB -0.501 40.920 42.059 -1.062 0.000 0.889 48 L HN 0.806 nan 8.230 nan 0.000 0.432 49 Y N -0.527 119.604 120.300 -0.282 0.000 2.555 49 Y HA 0.479 5.031 4.550 0.003 0.000 0.259 49 Y C 1.573 177.470 175.900 -0.004 0.000 1.179 49 Y CA -0.166 57.881 58.100 -0.089 0.000 1.230 49 Y CB -0.034 38.408 38.460 -0.029 0.000 1.146 49 Y HN 0.252 nan 8.280 nan 0.000 0.526 50 G N 0.528 109.383 108.800 0.092 0.000 2.147 50 G HA2 -0.236 3.725 3.960 0.002 0.000 0.244 50 G HA3 -0.236 3.725 3.960 0.002 0.000 0.244 50 G C -0.079 175.091 174.900 0.449 0.000 1.005 50 G CA 0.080 45.291 45.100 0.185 0.000 0.713 50 G HN 0.397 nan 8.290 nan 0.000 0.515 51 Q N -1.357 118.702 119.800 0.433 0.000 2.501 51 Q HA 0.744 5.085 4.340 0.002 0.000 0.288 51 Q C -0.287 175.917 176.000 0.340 0.000 1.051 51 Q CA -0.989 55.076 55.803 0.436 0.000 0.788 51 Q CB 2.044 30.970 28.738 0.315 0.000 1.469 51 Q HN 0.234 nan 8.270 nan 0.000 0.416 52 L N 1.677 122.981 121.223 0.134 0.000 2.334 52 L HA 0.633 4.975 4.340 0.002 0.000 0.270 52 L C -2.134 174.886 176.870 0.251 0.000 1.018 52 L CA -2.048 52.860 54.840 0.112 0.000 0.811 52 L CB 1.299 43.174 42.059 -0.306 0.000 1.271 52 L HN 0.419 nan 8.230 nan 0.000 0.443 53 P HA 0.176 nan 4.420 nan 0.000 0.276 53 P C -1.461 175.898 177.300 0.099 0.000 1.244 53 P CA -0.525 62.605 63.100 0.050 0.000 0.801 53 P CB 1.335 32.891 31.700 -0.239 0.000 1.006 54 K N 1.431 121.855 120.400 0.040 0.000 2.207 54 K HA 0.504 4.825 4.320 0.002 0.000 0.255 54 K C -1.823 174.750 176.600 -0.046 0.000 0.941 54 K CA -0.679 55.515 56.287 -0.155 0.000 0.825 54 K CB 0.932 33.364 32.500 -0.113 0.000 1.119 54 K HN 0.326 nan 8.250 nan 0.000 0.430 55 F N 2.819 122.591 119.950 -0.296 0.000 2.518 55 F HA 0.332 4.860 4.527 0.003 0.000 0.323 55 F C -1.047 174.659 175.800 -0.156 0.000 1.129 55 F CA -0.407 57.486 58.000 -0.178 0.000 0.920 55 F CB 2.086 40.983 39.000 -0.171 0.000 1.160 55 F HN 0.518 nan 8.300 nan 0.000 0.440 56 Q N 3.793 123.275 119.800 -0.530 0.000 2.293 56 Q HA 0.303 4.645 4.340 0.002 0.000 0.261 56 Q C -1.527 174.159 176.000 -0.524 0.000 0.960 56 Q CA -0.746 54.824 55.803 -0.389 0.000 0.882 56 Q CB 1.925 30.517 28.738 -0.244 0.000 1.275 56 Q HN 0.467 nan 8.270 nan 0.000 0.445 57 D N 2.221 122.484 120.400 -0.228 0.000 2.404 57 D HA 0.334 4.975 4.640 0.002 0.000 0.267 57 D C 0.624 176.865 176.300 -0.099 0.000 1.194 57 D CA 0.494 54.441 54.000 -0.088 0.000 0.910 57 D CB 0.402 41.365 40.800 0.272 0.000 1.090 57 D HN 0.709 nan 8.370 nan 0.000 0.511 58 G N 4.564 113.270 108.800 -0.158 0.000 2.602 58 G HA2 -0.362 3.600 3.960 0.002 0.000 0.310 58 G HA3 -0.362 3.600 3.960 0.002 0.000 0.310 58 G C 0.784 175.634 174.900 -0.083 0.000 1.183 58 G CA 0.622 45.654 45.100 -0.115 0.000 0.979 58 G HN 0.588 nan 8.290 nan 0.000 0.545 59 D N 0.735 121.100 120.400 -0.057 0.000 2.340 59 D HA 0.192 4.834 4.640 0.002 0.000 0.220 59 D C 1.119 177.393 176.300 -0.043 0.000 1.039 59 D CA 0.412 54.386 54.000 -0.044 0.000 0.866 59 D CB 0.182 40.964 40.800 -0.030 0.000 0.913 59 D HN 0.463 nan 8.370 nan 0.000 0.523 60 L N 1.662 122.857 121.223 -0.048 0.000 2.276 60 L HA 0.337 4.678 4.340 0.002 0.000 0.286 60 L C -0.728 176.093 176.870 -0.082 0.000 1.061 60 L CA 0.007 54.813 54.840 -0.056 0.000 0.807 60 L CB 1.668 43.693 42.059 -0.057 0.000 1.177 60 L HN -0.249 nan 8.230 nan 0.000 0.429 61 T N 6.589 121.095 114.554 -0.079 0.000 2.749 61 T HA 0.583 4.934 4.350 0.002 0.000 0.287 61 T C -0.195 174.418 174.700 -0.145 0.000 0.970 61 T CA -0.308 61.715 62.100 -0.128 0.000 0.980 61 T CB 0.613 69.419 68.868 -0.103 0.000 0.924 61 T HN 0.431 nan 8.240 nan 0.000 0.456 62 L N 3.004 124.105 121.223 -0.203 0.000 2.333 62 L HA 0.668 5.010 4.340 0.002 0.000 0.269 62 L C -1.043 175.598 176.870 -0.382 0.000 1.010 62 L CA -1.179 53.567 54.840 -0.156 0.000 0.818 62 L CB 1.567 43.587 42.059 -0.066 0.000 1.306 62 L HN 0.612 nan 8.230 nan 0.000 0.430 63 Y N -0.102 120.240 120.300 0.070 0.000 2.630 63 Y HA 0.522 5.073 4.550 0.002 0.000 0.337 63 Y C -0.645 175.316 175.900 0.101 0.000 1.051 63 Y CA -0.785 57.380 58.100 0.108 0.000 1.121 63 Y CB 1.569 40.124 38.460 0.158 0.000 1.299 63 Y HN 0.429 nan 8.280 nan 0.000 0.498 64 Q N 0.118 120.070 119.800 0.253 0.000 2.375 64 Q HA -0.124 4.217 4.340 0.002 0.000 0.245 64 Q C 0.775 176.769 176.000 -0.010 0.000 1.129 64 Q CA 0.547 56.422 55.803 0.120 0.000 0.513 64 Q CB -0.906 27.906 28.738 0.123 0.000 0.631 64 Q HN 1.004 nan 8.270 nan 0.000 0.320 65 S N 1.558 117.228 115.700 -0.049 0.000 2.374 65 S HA -0.244 4.228 4.470 0.002 0.000 0.227 65 S C 1.128 175.632 174.600 -0.160 0.000 1.037 65 S CA 1.922 60.038 58.200 -0.140 0.000 1.024 65 S CB -0.112 63.010 63.200 -0.130 0.000 0.861 65 S HN 0.662 nan 8.310 nan 0.000 0.456 66 N N 0.893 119.532 118.700 -0.102 0.000 2.331 66 N HA 0.022 4.763 4.740 0.002 0.000 0.180 66 N C 1.643 177.049 175.510 -0.172 0.000 1.019 66 N CA 1.321 54.301 53.050 -0.116 0.000 0.881 66 N CB -0.375 38.088 38.487 -0.041 0.000 0.972 66 N HN 0.392 nan 8.380 nan 0.000 0.435 67 T N 1.050 115.536 114.554 -0.114 0.000 2.708 67 T HA -0.062 4.289 4.350 0.002 0.000 0.266 67 T C 1.871 176.469 174.700 -0.171 0.000 1.037 67 T CA 0.899 62.938 62.100 -0.102 0.000 1.146 67 T CB -0.222 68.635 68.868 -0.017 0.000 0.865 67 T HN 0.163 nan 8.240 nan 0.000 0.435 68 I N 0.739 121.164 120.570 -0.241 0.000 2.142 68 I HA -0.157 4.014 4.170 0.002 0.000 0.240 68 I C 2.320 178.173 176.117 -0.439 0.000 1.078 68 I CA 1.216 62.272 61.300 -0.407 0.000 1.343 68 I CB -0.508 37.107 38.000 -0.643 0.000 1.046 68 I HN 0.179 nan 8.210 nan 0.000 0.405 69 L N 0.127 121.092 121.223 -0.431 0.000 2.013 69 L HA -0.269 4.072 4.340 0.002 0.000 0.212 69 L C 2.828 179.236 176.870 -0.769 0.000 1.073 69 L CA 1.649 56.203 54.840 -0.477 0.000 0.753 69 L CB -0.601 41.270 42.059 -0.313 0.000 0.890 69 L HN 0.189 nan 8.230 nan 0.000 0.432 70 R N -1.436 118.547 120.500 -0.860 0.000 2.092 70 R HA -0.199 4.142 4.340 0.002 0.000 0.231 70 R C 2.325 178.425 176.300 -0.333 0.000 1.119 70 R CA 1.415 56.966 56.100 -0.915 0.000 0.970 70 R CB -0.396 29.615 30.300 -0.483 0.000 0.864 70 R HN 0.399 nan 8.270 nan 0.000 0.440 71 H N 0.867 119.763 119.070 -0.289 0.000 2.293 71 H HA -0.045 4.513 4.556 0.002 0.000 0.300 71 H C 1.864 177.121 175.328 -0.119 0.000 1.082 71 H CA 1.698 57.663 56.048 -0.138 0.000 1.308 71 H CB -0.249 29.446 29.762 -0.111 0.000 1.375 71 H HN 0.041 nan 8.280 nan 0.000 0.495 72 L N -0.527 120.497 121.223 -0.330 0.000 2.083 72 L HA -0.075 4.266 4.340 0.002 0.000 0.209 72 L C 2.843 179.578 176.870 -0.225 0.000 1.083 72 L CA 1.147 55.778 54.840 -0.348 0.000 0.752 72 L CB -0.810 41.006 42.059 -0.406 0.000 0.899 72 L HN 0.502 nan 8.230 nan 0.000 0.433 73 G N -0.409 108.271 108.800 -0.200 0.000 2.418 73 G HA2 -0.271 3.691 3.960 0.002 0.000 0.217 73 G HA3 -0.271 3.691 3.960 0.002 0.000 0.217 73 G C 1.774 176.756 174.900 0.137 0.000 1.158 73 G CA 0.626 45.730 45.100 0.007 0.000 0.771 73 G HN 0.237 nan 8.290 nan 0.000 0.545 74 R N 0.123 120.705 120.500 0.136 0.000 2.066 74 R HA -0.077 4.265 4.340 0.002 0.000 0.232 74 R C 2.967 179.276 176.300 0.015 0.000 1.131 74 R CA 1.974 58.166 56.100 0.154 0.000 0.955 74 R CB -0.453 29.917 30.300 0.118 0.000 0.851 74 R HN 0.483 nan 8.270 nan 0.000 0.432 75 T N -1.720 112.770 114.554 -0.107 0.000 3.023 75 T HA 0.010 4.361 4.350 0.002 0.000 0.266 75 T C 1.644 176.315 174.700 -0.049 0.000 1.093 75 T CA 0.716 62.750 62.100 -0.110 0.000 1.129 75 T CB 0.042 68.766 68.868 -0.240 0.000 0.899 75 T HN 0.197 nan 8.240 nan 0.000 0.491 76 L N 0.427 121.623 121.223 -0.046 0.000 2.693 76 L HA 0.449 4.790 4.340 0.002 0.000 0.235 76 L C 1.545 178.418 176.870 0.006 0.000 1.127 76 L CA 0.092 54.920 54.840 -0.019 0.000 0.914 76 L CB -0.110 41.921 42.059 -0.047 0.000 1.193 76 L HN 0.526 nan 8.230 nan 0.000 0.502 77 G N 1.601 110.421 108.800 0.032 0.000 2.256 77 G HA2 -0.254 3.707 3.960 0.002 0.000 0.272 77 G HA3 -0.254 3.707 3.960 0.002 0.000 0.272 77 G C 0.049 174.983 174.900 0.057 0.000 1.076 77 G CA -0.074 45.056 45.100 0.050 0.000 0.882 77 G HN 0.321 nan 8.290 nan 0.000 0.497 78 L N -0.902 120.381 121.223 0.100 0.000 2.999 78 L HA 0.451 4.793 4.340 0.002 0.000 0.263 78 L C 0.244 177.208 176.870 0.156 0.000 1.320 78 L CA -0.691 54.197 54.840 0.081 0.000 0.913 78 L CB 0.328 42.442 42.059 0.091 0.000 1.296 78 L HN 0.175 nan 8.230 nan 0.000 0.546 79 Y N 1.054 121.392 120.300 0.064 0.000 2.750 79 Y HA 0.513 5.065 4.550 0.003 0.000 0.247 79 Y C 0.850 176.765 175.900 0.024 0.000 1.098 79 Y CA -0.460 57.702 58.100 0.104 0.000 1.120 79 Y CB 0.776 39.339 38.460 0.172 0.000 1.210 79 Y HN 0.371 nan 8.280 nan 0.000 0.601 80 G N 1.541 110.431 108.800 0.150 0.000 2.795 80 G HA2 -0.289 3.673 3.960 0.002 0.000 0.664 80 G HA3 -0.289 3.673 3.960 0.002 0.000 0.664 80 G C 0.688 175.624 174.900 0.060 0.000 1.381 80 G CA -0.094 45.055 45.100 0.082 0.000 0.853 80 G HN 0.449 nan 8.290 nan 0.000 0.545 81 K N -0.753 119.668 120.400 0.035 0.000 2.356 81 K HA 0.275 4.597 4.320 0.002 0.000 0.195 81 K C 0.060 176.669 176.600 0.015 0.000 1.037 81 K CA 0.941 57.242 56.287 0.023 0.000 1.014 81 K CB 0.518 33.029 32.500 0.018 0.000 0.815 81 K HN 0.408 nan 8.250 nan 0.000 0.507 82 D N 0.254 120.663 120.400 0.016 0.000 2.552 82 D HA 0.144 4.785 4.640 0.002 0.000 0.239 82 D C 0.200 176.497 176.300 -0.006 0.000 1.139 82 D CA -0.557 53.446 54.000 0.004 0.000 0.914 82 D CB 2.005 42.810 40.800 0.009 0.000 1.461 82 D HN -0.066 nan 8.370 nan 0.000 0.462 83 Q N 0.097 119.886 119.800 -0.018 0.000 2.124 83 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 83 Q C 1.581 177.578 176.000 -0.005 0.000 0.977 83 Q CA 1.436 57.222 55.803 -0.028 0.000 0.850 83 Q CB 0.196 28.918 28.738 -0.027 0.000 0.901 83 Q HN 0.447 nan 8.270 nan 0.000 0.429 84 Q N 0.831 120.634 119.800 0.004 0.000 2.084 84 Q HA -0.194 4.148 4.340 0.002 0.000 0.202 84 Q C 1.683 177.698 176.000 0.025 0.000 0.978 84 Q CA 1.316 57.126 55.803 0.012 0.000 0.844 84 Q CB 0.163 28.906 28.738 0.008 0.000 0.898 84 Q HN 0.349 nan 8.270 nan 0.000 0.426 85 E N -0.068 120.149 120.200 0.029 0.000 2.110 85 E HA -0.196 4.156 4.350 0.002 0.000 0.193 85 E C 1.972 178.622 176.600 0.083 0.000 0.988 85 E CA 0.757 57.182 56.400 0.042 0.000 0.804 85 E CB -0.157 29.566 29.700 0.039 0.000 0.745 85 E HN 0.502 nan 8.360 nan 0.000 0.458 86 A N 1.741 124.622 122.820 0.101 0.000 1.892 86 A HA -0.229 4.092 4.320 0.002 0.000 0.218 86 A C 2.424 180.138 177.584 0.218 0.000 1.188 86 A CA 2.041 54.196 52.037 0.197 0.000 0.631 86 A CB -0.702 18.267 19.000 -0.053 0.000 0.822 86 A HN 0.313 nan 8.150 nan 0.000 0.447 87 A N -0.539 122.344 122.820 0.107 0.000 1.933 87 A HA -0.002 4.319 4.320 0.002 0.000 0.218 87 A C 2.157 179.786 177.584 0.076 0.000 1.175 87 A CA 1.478 53.570 52.037 0.091 0.000 0.628 87 A CB -0.536 18.493 19.000 0.048 0.000 0.814 87 A HN 0.493 nan 8.150 nan 0.000 0.444 88 L N -0.678 120.577 121.223 0.052 0.000 2.109 88 L HA -0.114 4.227 4.340 0.002 0.000 0.207 88 L C 2.471 179.339 176.870 -0.002 0.000 1.086 88 L CA 0.719 55.571 54.840 0.020 0.000 0.760 88 L CB -0.578 41.486 42.059 0.008 0.000 0.910 88 L HN 0.225 nan 8.230 nan 0.000 0.437 89 V N -0.094 119.817 119.914 -0.005 0.000 2.295 89 V HA -0.301 3.821 4.120 0.002 0.000 0.246 89 V C 2.170 178.181 176.094 -0.137 0.000 1.049 89 V CA 1.943 64.148 62.300 -0.159 0.000 1.024 89 V CB -0.494 31.181 31.823 -0.246 0.000 0.648 89 V HN 0.425 nan 8.190 nan 0.000 0.447 90 D N -0.595 119.853 120.400 0.081 0.000 2.104 90 D HA -0.225 4.417 4.640 0.002 0.000 0.194 90 D C 2.069 178.420 176.300 0.086 0.000 0.994 90 D CA 1.702 55.798 54.000 0.160 0.000 0.830 90 D CB -0.292 40.647 40.800 0.231 0.000 0.959 90 D HN 0.388 nan 8.370 nan 0.000 0.452 91 M N 0.397 120.030 119.600 0.056 0.000 2.080 91 M HA -0.189 4.292 4.480 0.002 0.000 0.260 91 M C 2.010 178.333 176.300 0.038 0.000 1.068 91 M CA 1.281 56.602 55.300 0.035 0.000 1.109 91 M CB 0.057 32.665 32.600 0.013 0.000 1.342 91 M HN -0.135 nan 8.290 nan 0.000 0.405 92 V N 0.804 120.734 119.914 0.027 0.000 2.295 92 V HA -0.295 3.826 4.120 0.002 0.000 0.246 92 V C 2.012 178.168 176.094 0.104 0.000 1.049 92 V CA 2.335 64.686 62.300 0.086 0.000 1.024 92 V CB -1.157 30.677 31.823 0.018 0.000 0.648 92 V HN 0.581 nan 8.190 nan 0.000 0.447 93 N N 0.269 118.981 118.700 0.019 0.000 2.120 93 N HA -0.188 4.554 4.740 0.002 0.000 0.188 93 N C 1.486 177.059 175.510 0.105 0.000 1.024 93 N CA 1.624 54.710 53.050 0.060 0.000 0.852 93 N CB -0.213 38.363 38.487 0.148 0.000 1.003 93 N HN 0.440 nan 8.380 nan 0.000 0.424 94 D N -0.839 119.624 120.400 0.105 0.000 2.149 94 D HA -0.080 4.561 4.640 0.002 0.000 0.198 94 D C 1.856 178.218 176.300 0.104 0.000 0.990 94 D CA 1.294 55.350 54.000 0.093 0.000 0.839 94 D CB -0.843 40.003 40.800 0.076 0.000 0.948 94 D HN 0.451 nan 8.370 nan 0.000 0.460 95 G N 0.615 109.494 108.800 0.132 0.000 2.418 95 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 95 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 95 G C 1.874 176.975 174.900 0.335 0.000 1.158 95 G CA 0.743 45.959 45.100 0.192 0.000 0.771 95 G HN 0.241 nan 8.290 nan 0.000 0.545 96 V N 0.957 121.033 119.914 0.269 0.000 2.295 96 V HA -0.167 3.955 4.120 0.002 0.000 0.246 96 V C 2.685 178.828 176.094 0.081 0.000 1.049 96 V CA 2.340 64.678 62.300 0.063 0.000 1.024 96 V CB -0.314 31.459 31.823 -0.084 0.000 0.648 96 V HN 0.506 nan 8.190 nan 0.000 0.447 97 E N 0.576 120.831 120.200 0.091 0.000 2.110 97 E HA -0.234 4.117 4.350 0.002 0.000 0.193 97 E C 1.741 178.404 176.600 0.105 0.000 0.988 97 E CA 1.691 58.143 56.400 0.087 0.000 0.804 97 E CB -0.370 29.375 29.700 0.075 0.000 0.745 97 E HN 0.583 nan 8.360 nan 0.000 0.458 98 D N -0.393 120.074 120.400 0.111 0.000 2.117 98 D HA -0.137 4.504 4.640 0.002 0.000 0.197 98 D C 1.799 178.183 176.300 0.140 0.000 0.987 98 D CA 0.886 54.951 54.000 0.108 0.000 0.829 98 D CB -0.297 40.555 40.800 0.086 0.000 0.961 98 D HN 0.221 nan 8.370 nan 0.000 0.460 99 L N 0.897 122.216 121.223 0.160 0.000 2.056 99 L HA -0.035 4.306 4.340 0.002 0.000 0.207 99 L C 2.233 179.272 176.870 0.281 0.000 1.078 99 L CA 1.483 56.441 54.840 0.196 0.000 0.749 99 L CB -0.475 41.670 42.059 0.143 0.000 0.901 99 L HN -0.125 nan 8.230 nan 0.000 0.433 100 R N -1.183 119.444 120.500 0.212 0.000 2.091 100 R HA -0.241 4.101 4.340 0.002 0.000 0.238 100 R C 2.597 179.058 176.300 0.268 0.000 1.136 100 R CA 1.963 58.200 56.100 0.228 0.000 0.959 100 R CB -1.001 29.373 30.300 0.125 0.000 0.856 100 R HN 0.622 nan 8.270 nan 0.000 0.437 101 C N 1.088 120.506 119.300 0.197 0.000 2.413 101 C HA -0.066 4.395 4.460 0.002 0.000 0.276 101 C C 2.325 177.430 174.990 0.192 0.000 1.248 101 C CA 1.214 60.332 59.018 0.166 0.000 1.742 101 C CB -0.664 27.147 27.740 0.119 0.000 2.017 101 C HN 0.507 nan 8.230 nan 0.000 0.481 102 K N -1.059 119.490 120.400 0.248 0.000 2.097 102 K HA -0.153 4.169 4.320 0.002 0.000 0.205 102 K C 1.954 178.761 176.600 0.345 0.000 1.050 102 K CA 1.893 58.365 56.287 0.309 0.000 0.938 102 K CB -0.528 32.194 32.500 0.370 0.000 0.718 102 K HN 0.759 nan 8.250 nan 0.000 0.442 103 Y N 1.756 122.215 120.300 0.264 0.000 2.145 103 Y HA -0.215 4.335 4.550 -0.001 0.000 0.286 103 Y C 1.853 177.726 175.900 -0.045 0.000 1.145 103 Y CA 1.453 59.585 58.100 0.052 0.000 1.148 103 Y CB -0.163 38.389 38.460 0.154 0.000 0.981 103 Y HN -0.079 nan 8.280 nan 0.000 0.507 104 I N -0.674 119.967 120.570 0.118 0.000 2.226 104 I HA -0.331 3.840 4.170 0.002 0.000 0.245 104 I C 2.811 178.887 176.117 -0.069 0.000 1.100 104 I CA 1.626 62.929 61.300 0.005 0.000 1.374 104 I CB -0.723 37.355 38.000 0.130 0.000 1.057 104 I HN 0.280 nan 8.210 nan 0.000 0.413 105 S N 1.114 116.809 115.700 -0.008 0.000 2.365 105 S HA -0.238 4.233 4.470 0.002 0.000 0.225 105 S C 2.056 176.617 174.600 -0.066 0.000 1.039 105 S CA 1.743 59.937 58.200 -0.010 0.000 1.033 105 S CB -0.432 62.792 63.200 0.041 0.000 0.887 105 S HN 0.342 nan 8.310 nan 0.000 0.447 106 L N 1.801 122.938 121.223 -0.142 0.000 1.971 106 L HA -0.097 4.244 4.340 0.002 0.000 0.215 106 L C 2.184 178.955 176.870 -0.165 0.000 1.072 106 L CA 1.955 56.661 54.840 -0.224 0.000 0.758 106 L CB -0.708 41.034 42.059 -0.529 0.000 0.889 106 L HN 0.326 nan 8.230 nan 0.000 0.433 107 I N -0.785 119.615 120.570 -0.284 0.000 2.151 107 I HA -0.276 3.895 4.170 0.002 0.000 0.243 107 I C 2.490 178.532 176.117 -0.125 0.000 1.080 107 I CA 1.613 62.785 61.300 -0.214 0.000 1.339 107 I CB -1.245 36.506 38.000 -0.415 0.000 1.039 107 I HN 0.194 nan 8.210 nan 0.000 0.409 108 V N 0.287 120.133 119.914 -0.113 0.000 2.535 108 V HA -0.121 4.000 4.120 0.002 0.000 0.246 108 V C 2.297 178.364 176.094 -0.046 0.000 1.045 108 V CA 1.977 64.231 62.300 -0.077 0.000 1.058 108 V CB -0.710 31.077 31.823 -0.060 0.000 0.689 108 V HN 0.598 nan 8.190 nan 0.000 0.461 109 T N -4.132 110.403 114.554 -0.032 0.000 2.969 109 T HA 0.161 4.512 4.350 0.002 0.000 0.250 109 T C 0.947 175.645 174.700 -0.003 0.000 1.021 109 T CA 0.624 62.716 62.100 -0.014 0.000 1.003 109 T CB 0.051 68.915 68.868 -0.006 0.000 1.040 109 T HN 0.319 nan 8.240 nan 0.000 0.492 110 N N -0.239 118.461 118.700 -0.000 0.000 2.453 110 N HA 0.238 4.979 4.740 0.002 0.000 0.267 110 N C -0.051 175.460 175.510 0.002 0.000 1.482 110 N CA -0.481 52.570 53.050 0.003 0.000 0.841 110 N CB -0.117 38.365 38.487 -0.008 0.000 1.408 110 N HN 0.288 nan 8.380 nan 0.000 0.490 111 Y N 1.197 121.436 120.300 -0.101 0.000 2.053 111 Y HA -0.232 4.325 4.550 0.012 0.000 0.277 111 Y C 1.690 177.545 175.900 -0.075 0.000 1.159 111 Y CA 2.258 60.285 58.100 -0.121 0.000 1.125 111 Y CB 0.316 38.697 38.460 -0.132 0.000 0.969 111 Y HN 0.142 nan 8.280 nan 0.000 0.492 112 E N 0.096 120.353 120.200 0.096 0.000 2.047 112 E HA -0.142 4.209 4.350 0.002 0.000 0.191 112 E C 2.261 178.833 176.600 -0.047 0.000 0.987 112 E CA 1.480 57.901 56.400 0.035 0.000 0.799 112 E CB -0.570 29.181 29.700 0.085 0.000 0.752 112 E HN 0.534 nan 8.360 nan 0.000 0.449 113 A N 0.110 122.914 122.820 -0.027 0.000 2.016 113 A HA 0.106 4.428 4.320 0.002 0.000 0.217 113 A C 2.236 179.795 177.584 -0.042 0.000 1.162 113 A CA 1.329 53.350 52.037 -0.026 0.000 0.662 113 A CB -0.521 18.475 19.000 -0.007 0.000 0.812 113 A HN 0.317 nan 8.150 nan 0.000 0.450 114 G N -0.663 108.095 108.800 -0.071 0.000 2.662 114 G HA2 -0.030 3.931 3.960 0.002 0.000 0.212 114 G HA3 -0.030 3.931 3.960 0.002 0.000 0.212 114 G C 1.455 176.313 174.900 -0.070 0.000 1.141 114 G CA 0.726 45.795 45.100 -0.053 0.000 0.797 114 G HN 0.515 nan 8.290 nan 0.000 0.531 115 K N 0.659 120.941 120.400 -0.197 0.000 2.032 115 K HA -0.158 4.164 4.320 0.002 0.000 0.209 115 K C 2.015 178.590 176.600 -0.041 0.000 1.048 115 K CA 1.849 57.998 56.287 -0.231 0.000 0.927 115 K CB -0.221 31.989 32.500 -0.484 0.000 0.712 115 K HN 0.227 nan 8.250 nan 0.000 0.441 116 D N 0.479 120.855 120.400 -0.040 0.000 2.106 116 D HA -0.197 4.444 4.640 0.002 0.000 0.191 116 D C 1.469 177.791 176.300 0.036 0.000 0.997 116 D CA 1.906 55.908 54.000 0.003 0.000 0.834 116 D CB -0.112 40.684 40.800 -0.006 0.000 0.956 116 D HN 0.221 nan 8.370 nan 0.000 0.448 117 D N -1.125 119.298 120.400 0.039 0.000 2.123 117 D HA -0.195 4.446 4.640 0.002 0.000 0.196 117 D C 1.756 178.105 176.300 0.082 0.000 0.992 117 D CA 0.801 54.831 54.000 0.050 0.000 0.833 117 D CB -0.580 40.247 40.800 0.045 0.000 0.954 117 D HN 0.386 nan 8.370 nan 0.000 0.455 118 Y N 1.080 121.376 120.300 -0.007 0.000 2.181 118 Y HA -0.223 4.330 4.550 0.006 0.000 0.288 118 Y C 2.238 178.168 175.900 0.051 0.000 1.146 118 Y CA 1.202 59.316 58.100 0.024 0.000 1.164 118 Y CB -0.142 38.324 38.460 0.010 0.000 0.982 118 Y HN -0.189 nan 8.280 nan 0.000 0.515 119 V N 0.304 120.344 119.914 0.209 0.000 2.427 119 V HA -0.275 3.846 4.120 0.002 0.000 0.248 119 V C 2.098 178.229 176.094 0.062 0.000 1.051 119 V CA 2.104 64.496 62.300 0.152 0.000 1.048 119 V CB -0.494 31.413 31.823 0.140 0.000 0.666 119 V HN 0.319 nan 8.190 nan 0.000 0.456 120 K N 0.404 120.827 120.400 0.038 0.000 2.147 120 K HA -0.064 4.258 4.320 0.002 0.000 0.205 120 K C 2.124 178.719 176.600 -0.008 0.000 1.049 120 K CA 1.410 57.707 56.287 0.017 0.000 0.936 120 K CB -0.311 32.197 32.500 0.014 0.000 0.722 120 K HN 0.479 nan 8.250 nan 0.000 0.446 121 A N 0.681 123.471 122.820 -0.050 0.000 2.123 121 A HA -0.029 4.292 4.320 0.002 0.000 0.214 121 A C 1.893 179.406 177.584 -0.118 0.000 1.152 121 A CA 0.462 52.445 52.037 -0.090 0.000 0.728 121 A CB -0.210 18.710 19.000 -0.134 0.000 0.814 121 A HN 0.179 nan 8.150 nan 0.000 0.464 122 L N 0.640 121.793 121.223 -0.118 0.000 2.046 122 L HA -0.016 4.325 4.340 0.002 0.000 0.208 122 L C -0.835 176.029 176.870 -0.010 0.000 1.077 122 L CA 2.197 56.970 54.840 -0.110 0.000 0.747 122 L CB -1.157 40.898 42.059 -0.008 0.000 0.896 122 L HN 0.135 nan 8.230 nan 0.000 0.432 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 1.604 179.001 177.300 0.162 0.000 1.153 123 P CA 1.888 65.143 63.100 0.259 0.000 0.858 123 P CB -0.417 31.419 31.700 0.227 0.000 0.789 124 G N -0.546 108.285 108.800 0.051 0.000 2.443 124 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 124 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 124 G C 1.527 176.380 174.900 -0.079 0.000 1.131 124 G CA 0.496 45.592 45.100 -0.007 0.000 0.775 124 G HN 0.234 nan 8.290 nan 0.000 0.547 125 Q N -0.211 119.529 119.800 -0.100 0.000 2.269 125 Q HA 0.191 4.532 4.340 0.002 0.000 0.201 125 Q C 2.622 178.551 176.000 -0.119 0.000 0.946 125 Q CA 0.439 56.169 55.803 -0.120 0.000 0.877 125 Q CB -0.043 28.614 28.738 -0.135 0.000 0.963 125 Q HN 0.501 nan 8.270 nan 0.000 0.472 126 L N 0.194 121.307 121.223 -0.184 0.000 2.249 126 L HA -0.005 4.337 4.340 0.002 0.000 0.207 126 L C 2.464 179.032 176.870 -0.504 0.000 1.090 126 L CA 0.460 55.123 54.840 -0.294 0.000 0.802 126 L CB -0.314 41.416 42.059 -0.547 0.000 0.947 126 L HN 0.118 nan 8.230 nan 0.000 0.453 127 K N 0.838 120.954 120.400 -0.475 0.000 2.089 127 K HA -0.217 4.105 4.320 0.002 0.000 0.210 127 K C -0.502 175.929 176.600 -0.281 0.000 1.048 127 K CA 1.875 57.977 56.287 -0.308 0.000 0.926 127 K CB -0.811 31.685 32.500 -0.007 0.000 0.714 127 K HN 0.179 nan 8.250 nan 0.000 0.448 128 P HA -0.144 nan 4.420 nan 0.000 0.216 128 P C 0.797 177.801 177.300 -0.494 0.000 1.150 128 P CA 1.341 64.159 63.100 -0.471 0.000 0.837 128 P CB -0.057 31.235 31.700 -0.681 0.000 0.786 129 F N -0.386 119.423 119.950 -0.235 0.000 2.259 129 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 129 F C 2.454 178.097 175.800 -0.262 0.000 1.088 129 F CA 0.941 58.788 58.000 -0.254 0.000 1.358 129 F CB -1.229 37.600 39.000 -0.285 0.000 1.040 129 F HN -0.062 nan 8.300 nan 0.000 0.505 130 E N 0.570 120.696 120.200 -0.123 0.000 2.031 130 E HA -0.165 4.187 4.350 0.002 0.000 0.193 130 E C 2.090 178.658 176.600 -0.053 0.000 0.994 130 E CA 2.251 58.605 56.400 -0.077 0.000 0.800 130 E CB -0.576 29.127 29.700 0.006 0.000 0.752 130 E HN 0.228 nan 8.360 nan 0.000 0.447 131 T N 1.028 115.537 114.554 -0.074 0.000 2.684 131 T HA -0.150 4.201 4.350 0.002 0.000 0.267 131 T C 1.871 176.526 174.700 -0.074 0.000 1.036 131 T CA 1.498 63.558 62.100 -0.066 0.000 1.148 131 T CB -0.348 68.469 68.868 -0.085 0.000 0.863 131 T HN 0.116 nan 8.240 nan 0.000 0.436 132 L N 0.340 121.504 121.223 -0.099 0.000 2.012 132 L HA -0.091 4.251 4.340 0.002 0.000 0.210 132 L C 2.563 179.390 176.870 -0.071 0.000 1.073 132 L CA 1.217 56.009 54.840 -0.081 0.000 0.748 132 L CB -0.658 41.355 42.059 -0.077 0.000 0.891 132 L HN 0.247 nan 8.230 nan 0.000 0.431 133 L N -0.329 120.837 121.223 -0.094 0.000 2.042 133 L HA -0.253 4.088 4.340 0.002 0.000 0.210 133 L C 2.910 179.747 176.870 -0.055 0.000 1.076 133 L CA 1.768 56.548 54.840 -0.099 0.000 0.749 133 L CB -0.651 41.319 42.059 -0.147 0.000 0.893 133 L HN 0.459 nan 8.230 nan 0.000 0.432 134 S N -0.855 114.821 115.700 -0.041 0.000 2.419 134 S HA -0.257 4.214 4.470 0.002 0.000 0.233 134 S C 1.745 176.331 174.600 -0.024 0.000 1.016 134 S CA 1.103 59.289 58.200 -0.024 0.000 0.974 134 S CB -0.318 62.874 63.200 -0.014 0.000 0.786 134 S HN 0.518 nan 8.310 nan 0.000 0.492 135 Q N 0.770 120.552 119.800 -0.029 0.000 2.403 135 Q HA 0.274 4.615 4.340 0.002 0.000 0.203 135 Q C -0.082 175.907 176.000 -0.018 0.000 0.932 135 Q CA 0.072 55.861 55.803 -0.024 0.000 0.945 135 Q CB 0.025 28.746 28.738 -0.028 0.000 1.045 135 Q HN 0.555 nan 8.270 nan 0.000 0.511 136 N N 0.773 119.462 118.700 -0.020 0.000 2.626 136 N HA 0.027 4.769 4.740 0.002 0.000 0.249 136 N C -1.086 174.418 175.510 -0.010 0.000 1.021 136 N CA -0.111 52.933 53.050 -0.009 0.000 0.886 136 N CB 0.432 38.918 38.487 -0.002 0.000 1.149 136 N HN -0.132 nan 8.380 nan 0.000 0.517 137 Q N 2.200 121.995 119.800 -0.007 0.000 2.451 137 Q HA -0.171 4.170 4.340 0.002 0.000 0.305 137 Q C 0.784 176.772 176.000 -0.020 0.000 1.345 137 Q CA 1.231 57.027 55.803 -0.011 0.000 0.854 137 Q CB -2.027 26.706 28.738 -0.009 0.000 1.162 137 Q HN 1.082 nan 8.270 nan 0.000 0.440 138 G N -1.409 107.380 108.800 -0.017 0.000 2.233 138 G HA2 -0.136 3.825 3.960 0.002 0.000 0.270 138 G HA3 -0.136 3.825 3.960 0.002 0.000 0.270 138 G C 0.953 175.840 174.900 -0.021 0.000 1.011 138 G CA 1.228 46.318 45.100 -0.017 0.000 0.762 138 G HN 1.789 nan 8.290 nan 0.000 0.511 139 G N -1.219 107.564 108.800 -0.029 0.000 2.148 139 G HA2 -0.310 3.652 3.960 0.002 0.000 0.254 139 G HA3 -0.310 3.652 3.960 0.002 0.000 0.254 139 G C 0.880 175.760 174.900 -0.032 0.000 0.981 139 G CA 1.385 46.466 45.100 -0.033 0.000 0.670 139 G HN 0.899 nan 8.290 nan 0.000 0.528 140 K N -0.300 120.067 120.400 -0.055 0.000 2.379 140 K HA 0.156 4.477 4.320 0.002 0.000 0.194 140 K C 2.274 178.765 176.600 -0.183 0.000 1.031 140 K CA 1.322 57.558 56.287 -0.085 0.000 1.037 140 K CB 0.210 32.671 32.500 -0.065 0.000 0.824 140 K HN 0.626 nan 8.250 nan 0.000 0.516 141 T N -2.027 112.389 114.554 -0.230 0.000 3.066 141 T HA 0.297 4.649 4.350 0.002 0.000 0.176 141 T C 0.189 174.395 174.700 -0.823 0.000 0.826 141 T CA -0.347 61.429 62.100 -0.539 0.000 1.280 141 T CB 0.023 68.747 68.868 -0.240 0.000 2.214 141 T HN -0.131 nan 8.240 nan 0.000 0.399 142 F N -0.973 119.018 119.950 0.069 0.000 2.691 142 F HA 0.671 5.199 4.527 0.002 0.000 0.334 142 F C 0.992 176.825 175.800 0.056 0.000 1.107 142 F CA -1.410 56.658 58.000 0.114 0.000 0.991 142 F CB 0.953 39.961 39.000 0.014 0.000 1.400 142 F HN 0.164 nan 8.300 nan 0.000 0.503 143 I N 0.491 121.207 120.570 0.243 0.000 2.439 143 I HA 0.052 4.223 4.170 0.002 0.000 0.251 143 I C -0.006 176.123 176.117 0.020 0.000 1.139 143 I CA 1.294 62.602 61.300 0.014 0.000 1.438 143 I CB 0.077 38.043 38.000 -0.056 0.000 1.085 143 I HN 0.109 nan 8.210 nan 0.000 0.427 144 V N 0.976 120.921 119.914 0.051 0.000 2.577 144 V HA 0.723 4.845 4.120 0.002 0.000 0.303 144 V C 0.328 176.461 176.094 0.064 0.000 1.042 144 V CA -0.327 61.988 62.300 0.026 0.000 0.872 144 V CB 0.574 32.383 31.823 -0.024 0.000 0.998 144 V HN 0.594 nan 8.190 nan 0.000 0.423 145 G N 5.069 113.908 108.800 0.066 0.000 2.645 145 G HA2 -0.189 3.773 3.960 0.002 0.000 0.246 145 G HA3 -0.189 3.773 3.960 0.002 0.000 0.246 145 G C -0.119 174.878 174.900 0.161 0.000 1.322 145 G CA 0.455 45.603 45.100 0.080 0.000 0.898 145 G HN 1.197 nan 8.290 nan 0.000 0.573 146 D N -0.575 119.920 120.400 0.158 0.000 2.538 146 D HA 0.364 5.006 4.640 0.002 0.000 0.231 146 D C 0.631 177.109 176.300 0.296 0.000 1.229 146 D CA 0.157 54.319 54.000 0.270 0.000 0.828 146 D CB 0.385 41.276 40.800 0.152 0.000 1.035 146 D HN 0.671 nan 8.370 nan 0.000 0.495 147 Q N 0.138 119.967 119.800 0.049 0.000 2.394 147 Q HA 0.411 4.752 4.340 0.002 0.000 0.273 147 Q C -0.612 174.858 176.000 -0.883 0.000 1.089 147 Q CA -1.166 54.429 55.803 -0.346 0.000 0.812 147 Q CB 2.968 31.603 28.738 -0.172 0.000 1.353 147 Q HN 0.217 nan 8.270 nan 0.000 0.438 148 I N 1.805 121.484 120.570 -1.485 0.000 2.872 148 I HA -0.037 4.134 4.170 0.002 0.000 0.291 148 I C -0.071 175.755 176.117 -0.485 0.000 1.216 148 I CA 0.845 61.434 61.300 -1.184 0.000 1.424 148 I CB 0.479 37.933 38.000 -0.910 0.000 1.351 148 I HN 0.756 nan 8.210 nan 0.000 0.592 149 S N 5.219 120.699 115.700 -0.367 0.000 2.704 149 S HA 0.366 4.837 4.470 0.002 0.000 0.296 149 S C 0.571 175.076 174.600 -0.158 0.000 1.138 149 S CA -0.621 57.435 58.200 -0.240 0.000 0.875 149 S CB 1.103 64.104 63.200 -0.333 0.000 1.151 149 S HN 0.636 nan 8.310 nan 0.000 0.500 150 F N 0.251 120.150 119.950 -0.085 0.000 2.216 150 F HA 0.188 4.716 4.527 0.002 0.000 0.300 150 F C 2.257 178.040 175.800 -0.029 0.000 1.085 150 F CA 0.847 58.838 58.000 -0.016 0.000 1.326 150 F CB -1.168 37.719 39.000 -0.188 0.000 1.027 150 F HN 0.645 nan 8.300 nan 0.000 0.497 151 A N 0.796 123.189 122.820 -0.712 0.000 1.972 151 A HA -0.180 4.142 4.320 0.002 0.000 0.219 151 A C 2.033 179.505 177.584 -0.186 0.000 1.169 151 A CA 1.856 53.636 52.037 -0.429 0.000 0.635 151 A CB -1.009 17.678 19.000 -0.521 0.000 0.810 151 A HN 0.505 nan 8.150 nan 0.000 0.446 152 D N -1.066 119.210 120.400 -0.206 0.000 2.097 152 D HA -0.173 4.469 4.640 0.002 0.000 0.195 152 D C 1.705 177.893 176.300 -0.186 0.000 0.989 152 D CA 1.617 55.528 54.000 -0.148 0.000 0.827 152 D CB -0.314 40.316 40.800 -0.282 0.000 0.966 152 D HN 0.627 nan 8.370 nan 0.000 0.456 153 Y N 1.077 121.347 120.300 -0.051 0.000 2.181 153 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 153 Y C 2.307 178.178 175.900 -0.047 0.000 1.146 153 Y CA 0.835 58.899 58.100 -0.060 0.000 1.164 153 Y CB -0.640 37.764 38.460 -0.093 0.000 0.982 153 Y HN -0.058 nan 8.280 nan 0.000 0.515 154 N N 0.458 119.218 118.700 0.100 0.000 2.142 154 N HA -0.150 4.592 4.740 0.002 0.000 0.186 154 N C 1.790 177.274 175.510 -0.043 0.000 1.023 154 N CA 0.936 54.004 53.050 0.029 0.000 0.852 154 N CB -0.448 38.061 38.487 0.038 0.000 0.998 154 N HN 0.300 nan 8.380 nan 0.000 0.424 155 L N 0.313 121.485 121.223 -0.084 0.000 2.046 155 L HA -0.005 4.336 4.340 0.002 0.000 0.208 155 L C 2.083 178.914 176.870 -0.064 0.000 1.077 155 L CA 1.302 56.032 54.840 -0.183 0.000 0.747 155 L CB -1.054 40.874 42.059 -0.219 0.000 0.896 155 L HN 0.243 nan 8.230 nan 0.000 0.432 156 L N -0.120 121.125 121.223 0.036 0.000 2.042 156 L HA -0.246 4.096 4.340 0.002 0.000 0.210 156 L C 2.154 179.043 176.870 0.032 0.000 1.076 156 L CA 2.362 57.227 54.840 0.041 0.000 0.749 156 L CB -0.996 41.043 42.059 -0.033 0.000 0.893 156 L HN 0.516 nan 8.230 nan 0.000 0.432 157 D N -1.054 119.368 120.400 0.037 0.000 2.097 157 D HA -0.252 4.389 4.640 0.002 0.000 0.195 157 D C 2.190 178.494 176.300 0.006 0.000 0.989 157 D CA 1.535 55.565 54.000 0.050 0.000 0.827 157 D CB -0.189 40.647 40.800 0.060 0.000 0.966 157 D HN 0.322 nan 8.370 nan 0.000 0.456 158 L N 0.067 121.270 121.223 -0.034 0.000 2.043 158 L HA -0.138 4.204 4.340 0.002 0.000 0.212 158 L C 2.192 179.097 176.870 0.059 0.000 1.075 158 L CA 1.497 56.318 54.840 -0.032 0.000 0.752 158 L CB -0.367 41.611 42.059 -0.135 0.000 0.891 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 L N -1.482 119.740 121.223 -0.003 0.000 2.056 159 L HA -0.227 4.114 4.340 0.002 0.000 0.207 159 L C 2.467 179.393 176.870 0.093 0.000 1.078 159 L CA 1.150 56.015 54.840 0.041 0.000 0.749 159 L CB -0.573 41.502 42.059 0.026 0.000 0.901 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 L N 0.175 121.442 121.223 0.073 0.000 2.046 160 L HA -0.227 4.114 4.340 0.002 0.000 0.208 160 L C 2.565 179.476 176.870 0.069 0.000 1.077 160 L CA 1.511 56.402 54.840 0.085 0.000 0.747 160 L CB -0.550 41.574 42.059 0.108 0.000 0.896 160 L HN 0.363 nan 8.230 nan 0.000 0.432 161 I N -3.331 117.244 120.570 0.007 0.000 2.439 161 I HA -0.213 3.959 4.170 0.002 0.000 0.251 161 I C 2.199 178.251 176.117 -0.109 0.000 1.139 161 I CA 1.393 62.635 61.300 -0.098 0.000 1.438 161 I CB -0.618 37.179 38.000 -0.339 0.000 1.085 161 I HN 0.193 nan 8.210 nan 0.000 0.427 162 H N 1.349 120.418 119.070 -0.001 0.000 2.428 162 H HA 0.021 4.577 4.556 -0.000 0.000 0.296 162 H C 2.095 177.499 175.328 0.126 0.000 1.062 162 H CA 1.349 57.462 56.048 0.109 0.000 1.350 162 H CB 0.050 29.875 29.762 0.105 0.000 1.403 162 H HN 0.332 nan 8.280 nan 0.000 0.533 163 E N 0.249 120.559 120.200 0.184 0.000 2.204 163 E HA -0.096 4.256 4.350 0.002 0.000 0.194 163 E C 2.178 178.849 176.600 0.118 0.000 0.989 163 E CA 0.500 56.985 56.400 0.143 0.000 0.824 163 E CB 0.075 29.845 29.700 0.117 0.000 0.756 163 E HN 0.307 nan 8.360 nan 0.000 0.477 164 V N 0.978 120.954 119.914 0.104 0.000 2.407 164 V HA -0.189 3.932 4.120 0.002 0.000 0.245 164 V C 2.373 178.537 176.094 0.116 0.000 1.041 164 V CA 0.970 63.327 62.300 0.094 0.000 1.040 164 V CB -0.348 31.520 31.823 0.076 0.000 0.671 164 V HN 0.167 nan 8.190 nan 0.000 0.455 165 L N 0.545 121.852 121.223 0.139 0.000 2.046 165 L HA 0.130 4.472 4.340 0.002 0.000 0.208 165 L C 1.195 178.160 176.870 0.158 0.000 1.077 165 L CA 2.106 57.047 54.840 0.167 0.000 0.747 165 L CB -0.297 41.875 42.059 0.189 0.000 0.896 165 L HN 0.257 nan 8.230 nan 0.000 0.432 166 A N -0.615 122.307 122.820 0.170 0.000 2.984 166 A HA 0.585 4.906 4.320 0.002 0.000 0.320 166 A C -2.600 175.068 177.584 0.139 0.000 1.142 166 A CA -1.075 51.058 52.037 0.159 0.000 0.772 166 A CB -0.123 18.998 19.000 0.203 0.000 1.195 166 A HN 0.051 nan 8.150 nan 0.000 0.459 167 P HA 0.293 nan 4.420 nan 0.000 0.264 167 P C 1.183 178.536 177.300 0.088 0.000 1.193 167 P CA 2.107 65.263 63.100 0.093 0.000 0.763 167 P CB 0.808 32.552 31.700 0.074 0.000 0.810 168 G N 2.468 111.321 108.800 0.089 0.000 2.157 168 G HA2 -0.358 3.604 3.960 0.002 0.000 0.248 168 G HA3 -0.358 3.604 3.960 0.002 0.000 0.248 168 G C 1.089 176.049 174.900 0.100 0.000 0.979 168 G CA 0.171 45.319 45.100 0.080 0.000 0.650 168 G HN 0.694 nan 8.290 nan 0.000 0.529 169 C N -0.576 118.807 119.300 0.138 0.000 2.419 169 C HA 0.387 4.848 4.460 0.002 0.000 0.283 169 C C 2.409 177.554 174.990 0.259 0.000 1.373 169 C CA 1.126 60.255 59.018 0.186 0.000 1.781 169 C CB -1.127 26.740 27.740 0.212 0.000 1.886 169 C HN 0.458 nan 8.230 nan 0.000 0.520 170 L N 0.836 122.193 121.223 0.223 0.000 2.592 170 L HA 0.108 4.450 4.340 0.002 0.000 0.227 170 L C 2.136 179.123 176.870 0.195 0.000 1.127 170 L CA 0.927 55.940 54.840 0.288 0.000 0.884 170 L CB -0.684 41.495 42.059 0.200 0.000 1.065 170 L HN 0.281 nan 8.230 nan 0.000 0.457 171 D N 1.305 121.760 120.400 0.092 0.000 2.178 171 D HA -0.176 4.466 4.640 0.002 0.000 0.201 171 D C 2.074 178.331 176.300 -0.071 0.000 0.980 171 D CA 1.254 55.264 54.000 0.017 0.000 0.842 171 D CB 0.330 41.134 40.800 0.007 0.000 0.948 171 D HN 0.257 nan 8.370 nan 0.000 0.472 172 A N -1.030 121.662 122.820 -0.214 0.000 2.238 172 A HA 0.131 4.453 4.320 0.002 0.000 0.208 172 A C -0.018 177.184 177.584 -0.638 0.000 1.177 172 A CA 0.048 51.798 52.037 -0.478 0.000 0.804 172 A CB -0.231 18.352 19.000 -0.694 0.000 0.823 172 A HN 0.189 nan 8.150 nan 0.000 0.482 173 F N -0.021 119.935 119.950 0.009 0.000 2.451 173 F HA 0.331 4.855 4.527 -0.005 0.000 0.367 173 F C -1.716 174.088 175.800 0.008 0.000 1.100 173 F CA -2.505 55.499 58.000 0.005 0.000 1.171 173 F CB 1.338 40.344 39.000 0.009 0.000 1.405 173 F HN -0.000 nan 8.300 nan 0.000 0.482 174 P HA -0.178 nan 4.420 nan 0.000 0.215 174 P C 1.675 179.025 177.300 0.084 0.000 1.153 174 P CA 1.543 64.686 63.100 0.073 0.000 0.853 174 P CB 0.550 32.271 31.700 0.035 0.000 0.788 175 L N -1.350 119.925 121.223 0.087 0.000 2.056 175 L HA -0.106 4.236 4.340 0.002 0.000 0.207 175 L C 2.870 179.782 176.870 0.070 0.000 1.078 175 L CA 1.146 56.020 54.840 0.057 0.000 0.749 175 L CB -1.058 41.013 42.059 0.021 0.000 0.901 175 L HN -0.107 nan 8.230 nan 0.000 0.433 176 L N -0.956 120.314 121.223 0.077 0.000 2.046 176 L HA -0.198 4.143 4.340 0.002 0.000 0.208 176 L C 2.866 179.826 176.870 0.151 0.000 1.077 176 L CA 1.086 55.967 54.840 0.068 0.000 0.747 176 L CB -0.450 41.623 42.059 0.023 0.000 0.896 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 S N -0.444 115.343 115.700 0.145 0.000 2.356 177 S HA -0.188 4.283 4.470 0.002 0.000 0.223 177 S C 2.115 176.774 174.600 0.098 0.000 1.032 177 S CA 1.342 59.614 58.200 0.120 0.000 1.005 177 S CB -0.101 63.161 63.200 0.104 0.000 0.867 177 S HN 0.461 nan 8.310 nan 0.000 0.449 178 A N -0.180 122.695 122.820 0.091 0.000 1.930 178 A HA -0.064 4.258 4.320 0.002 0.000 0.217 178 A C 1.979 179.609 177.584 0.077 0.000 1.175 178 A CA 1.644 53.719 52.037 0.064 0.000 0.627 178 A CB -1.063 17.965 19.000 0.045 0.000 0.815 178 A HN 0.754 nan 8.150 nan 0.000 0.443 179 Y N 0.611 120.891 120.300 -0.034 0.000 2.181 179 Y HA -0.195 4.357 4.550 0.003 0.000 0.288 179 Y C 2.291 178.164 175.900 -0.046 0.000 1.146 179 Y CA 1.989 60.054 58.100 -0.059 0.000 1.164 179 Y CB -0.321 38.105 38.460 -0.058 0.000 0.982 179 Y HN 0.068 nan 8.280 nan 0.000 0.515 180 V N 0.277 120.243 119.914 0.086 0.000 2.287 180 V HA -0.321 3.800 4.120 0.002 0.000 0.248 180 V C 2.625 178.686 176.094 -0.055 0.000 1.053 180 V CA 2.081 64.379 62.300 -0.005 0.000 1.027 180 V CB -1.606 30.258 31.823 0.068 0.000 0.646 180 V HN 0.648 nan 8.190 nan 0.000 0.447 181 G N -0.668 108.120 108.800 -0.020 0.000 2.421 181 G HA2 -0.310 3.651 3.960 0.002 0.000 0.216 181 G HA3 -0.310 3.651 3.960 0.002 0.000 0.216 181 G C 1.724 176.588 174.900 -0.060 0.000 1.171 181 G CA 1.030 46.113 45.100 -0.027 0.000 0.775 181 G HN 0.440 nan 8.290 nan 0.000 0.543 182 R N -0.616 119.831 120.500 -0.088 0.000 2.073 182 R HA 0.015 4.356 4.340 0.002 0.000 0.234 182 R C 2.496 178.709 176.300 -0.145 0.000 1.134 182 R CA 1.074 57.106 56.100 -0.114 0.000 0.952 182 R CB -0.332 29.886 30.300 -0.137 0.000 0.850 182 R HN 0.309 nan 8.270 nan 0.000 0.433 183 L N 0.334 121.413 121.223 -0.239 0.000 2.056 183 L HA -0.060 4.282 4.340 0.002 0.000 0.207 183 L C 2.314 179.115 176.870 -0.116 0.000 1.078 183 L CA 1.570 56.274 54.840 -0.226 0.000 0.749 183 L CB -0.452 41.352 42.059 -0.424 0.000 0.901 183 L HN 0.097 nan 8.230 nan 0.000 0.433 184 S N -0.593 115.046 115.700 -0.102 0.000 2.442 184 S HA -0.104 4.367 4.470 0.002 0.000 0.236 184 S C 1.956 176.538 174.600 -0.030 0.000 1.007 184 S CA 0.951 59.120 58.200 -0.053 0.000 0.965 184 S CB -0.305 62.869 63.200 -0.043 0.000 0.773 184 S HN 0.479 nan 8.310 nan 0.000 0.504 185 A N 1.072 123.871 122.820 -0.034 0.000 2.218 185 A HA 0.184 4.505 4.320 0.002 0.000 0.209 185 A C 0.871 178.453 177.584 -0.004 0.000 1.168 185 A CA -0.166 51.861 52.037 -0.018 0.000 0.804 185 A CB -0.062 18.925 19.000 -0.022 0.000 0.834 185 A HN 0.333 nan 8.150 nan 0.000 0.482 186 R N 0.633 121.133 120.500 -0.001 0.000 2.480 186 R HA 0.111 4.452 4.340 0.002 0.000 0.303 186 R C -1.791 174.529 176.300 0.034 0.000 0.985 186 R CA -1.074 55.040 56.100 0.023 0.000 1.051 186 R CB 0.167 30.492 30.300 0.041 0.000 0.935 186 R HN 0.163 nan 8.270 nan 0.000 0.410 187 P HA -0.234 nan 4.420 nan 0.000 0.214 187 P C 0.453 177.783 177.300 0.050 0.000 1.163 187 P CA 1.510 64.631 63.100 0.035 0.000 0.889 187 P CB 0.231 31.950 31.700 0.032 0.000 0.790 188 K N -1.292 119.142 120.400 0.057 0.000 2.097 188 K HA -0.118 4.204 4.320 0.002 0.000 0.206 188 K C 1.977 178.640 176.600 0.105 0.000 1.049 188 K CA 0.889 57.221 56.287 0.074 0.000 0.933 188 K CB -0.786 31.751 32.500 0.062 0.000 0.717 188 K HN 0.024 nan 8.250 nan 0.000 0.442 189 L N 1.914 123.194 121.223 0.095 0.000 2.056 189 L HA -0.134 4.207 4.340 0.002 0.000 0.207 189 L C 2.163 179.095 176.870 0.103 0.000 1.078 189 L CA 1.777 56.690 54.840 0.121 0.000 0.749 189 L CB -0.509 41.611 42.059 0.102 0.000 0.901 189 L HN 0.029 nan 8.230 nan 0.000 0.433 190 K N -0.605 119.828 120.400 0.055 0.000 2.020 190 K HA -0.242 4.079 4.320 0.002 0.000 0.212 190 K C 1.974 178.591 176.600 0.029 0.000 1.050 190 K CA 1.822 58.124 56.287 0.024 0.000 0.929 190 K CB -0.301 32.210 32.500 0.018 0.000 0.714 190 K HN 0.409 nan 8.250 nan 0.000 0.443 191 A N 0.696 123.553 122.820 0.061 0.000 1.883 191 A HA -0.180 4.142 4.320 0.002 0.000 0.217 191 A C 2.058 179.693 177.584 0.084 0.000 1.186 191 A CA 1.599 53.675 52.037 0.064 0.000 0.624 191 A CB -0.931 18.114 19.000 0.075 0.000 0.822 191 A HN 0.570 nan 8.150 nan 0.000 0.444 192 F N 0.670 120.615 119.950 -0.007 0.000 2.095 192 F HA -0.143 4.385 4.527 0.002 0.000 0.298 192 F C 1.840 177.600 175.800 -0.066 0.000 1.104 192 F CA 1.799 59.801 58.000 0.003 0.000 1.232 192 F CB -0.323 38.699 39.000 0.037 0.000 0.987 192 F HN 0.132 nan 8.300 nan 0.000 0.475 193 L N -0.130 120.920 121.223 -0.288 0.000 2.201 193 L HA -0.130 4.211 4.340 0.002 0.000 0.212 193 L C 2.503 179.225 176.870 -0.246 0.000 1.105 193 L CA 0.974 55.463 54.840 -0.585 0.000 0.775 193 L CB -0.947 40.872 42.059 -0.400 0.000 0.913 193 L HN 0.288 nan 8.230 nan 0.000 0.440 194 A N -0.658 122.090 122.820 -0.120 0.000 2.218 194 A HA 0.051 4.373 4.320 0.002 0.000 0.209 194 A C 1.333 178.895 177.584 -0.036 0.000 1.168 194 A CA 0.359 52.373 52.037 -0.040 0.000 0.804 194 A CB -0.211 18.779 19.000 -0.017 0.000 0.834 194 A HN 0.401 nan 8.150 nan 0.000 0.482 195 S N -0.322 115.326 115.700 -0.086 0.000 2.592 195 S HA 0.340 4.812 4.470 0.002 0.000 0.271 195 S C -1.640 172.930 174.600 -0.051 0.000 1.326 195 S CA -0.875 57.288 58.200 -0.063 0.000 1.024 195 S CB 0.902 64.067 63.200 -0.059 0.000 0.921 195 S HN 0.050 nan 8.310 nan 0.000 0.527 196 P HA -0.183 nan 4.420 nan 0.000 0.216 196 P C 1.401 178.687 177.300 -0.023 0.000 1.150 196 P CA 1.725 64.812 63.100 -0.021 0.000 0.843 196 P CB -0.147 31.545 31.700 -0.014 0.000 0.787 197 E N -1.796 118.393 120.200 -0.018 0.000 2.204 197 E HA -0.238 4.114 4.350 0.002 0.000 0.194 197 E C 1.840 178.456 176.600 0.028 0.000 0.989 197 E CA 0.843 57.259 56.400 0.027 0.000 0.824 197 E CB -0.914 28.834 29.700 0.081 0.000 0.756 197 E HN 0.274 nan 8.360 nan 0.000 0.477 198 Y N 1.170 121.303 120.300 -0.278 0.000 2.205 198 Y HA 0.016 4.567 4.550 0.001 0.000 0.292 198 Y C 2.218 178.028 175.900 -0.151 0.000 1.119 198 Y CA 1.027 58.934 58.100 -0.320 0.000 1.117 198 Y CB -0.123 37.889 38.460 -0.748 0.000 1.037 198 Y HN -0.112 nan 8.280 nan 0.000 0.510 199 V N 1.340 121.223 119.914 -0.051 0.000 2.490 199 V HA -0.263 3.858 4.120 0.002 0.000 0.250 199 V C 1.156 177.184 176.094 -0.110 0.000 1.061 199 V CA 2.042 64.298 62.300 -0.074 0.000 1.064 199 V CB -0.656 31.177 31.823 0.018 0.000 0.670 199 V HN 0.443 nan 8.190 nan 0.000 0.461 200 N N -0.041 118.611 118.700 -0.079 0.000 2.383 200 N HA 0.199 4.940 4.740 0.002 0.000 0.192 200 N C 0.092 175.564 175.510 -0.063 0.000 1.141 200 N CA 0.261 53.276 53.050 -0.058 0.000 0.851 200 N CB 0.053 38.522 38.487 -0.031 0.000 0.976 200 N HN 0.396 nan 8.380 nan 0.000 0.465 201 L N 1.886 123.048 121.223 -0.101 0.000 2.322 201 L HA 0.459 4.800 4.340 0.002 0.000 0.279 201 L C -1.993 174.806 176.870 -0.119 0.000 1.036 201 L CA -1.809 52.979 54.840 -0.087 0.000 0.807 201 L CB 1.527 43.550 42.059 -0.059 0.000 1.226 201 L HN -0.150 nan 8.230 nan 0.000 0.433 202 P HA 0.188 nan 4.420 nan 0.000 0.274 202 P C 0.777 178.038 177.300 -0.065 0.000 1.237 202 P CA -0.345 62.710 63.100 -0.076 0.000 0.793 202 P CB 1.514 33.176 31.700 -0.063 0.000 0.977 203 I N 0.725 121.264 120.570 -0.052 0.000 2.202 203 I HA -0.213 3.958 4.170 0.002 0.000 0.242 203 I C 0.996 177.138 176.117 0.043 0.000 1.091 203 I CA 1.597 62.894 61.300 -0.005 0.000 1.368 203 I CB -0.420 37.597 38.000 0.029 0.000 1.058 203 I HN 0.451 nan 8.210 nan 0.000 0.410 204 N N -0.915 117.793 118.700 0.013 0.000 2.653 204 N HA 0.375 5.117 4.740 0.002 0.000 0.294 204 N C 0.683 176.154 175.510 -0.066 0.000 1.305 204 N CA -0.097 52.951 53.050 -0.003 0.000 0.827 204 N CB 1.058 39.533 38.487 -0.020 0.000 1.415 204 N HN -0.046 nan 8.380 nan 0.000 0.546 205 G N -0.465 108.271 108.800 -0.108 0.000 2.603 205 G HA2 -0.141 3.820 3.960 0.002 0.000 0.214 205 G HA3 -0.141 3.820 3.960 0.002 0.000 0.214 205 G C 0.628 175.440 174.900 -0.146 0.000 1.140 205 G CA 0.280 45.286 45.100 -0.157 0.000 0.800 205 G HN 0.681 nan 8.290 nan 0.000 0.533 206 N N -0.240 118.374 118.700 -0.143 0.000 2.251 206 N HA 0.233 4.974 4.740 0.002 0.000 0.217 206 N C 1.370 176.789 175.510 -0.152 0.000 1.124 206 N CA 0.207 53.172 53.050 -0.143 0.000 0.843 206 N CB 0.064 38.462 38.487 -0.147 0.000 1.024 206 N HN 0.332 nan 8.380 nan 0.000 0.501 207 G N -0.115 108.599 108.800 -0.143 0.000 2.179 207 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 207 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 207 G C -0.255 174.525 174.900 -0.201 0.000 0.977 207 G CA 0.462 45.476 45.100 -0.144 0.000 0.641 207 G HN 0.515 nan 8.290 nan 0.000 0.533 208 K N 0.254 120.491 120.400 -0.272 0.000 2.156 208 K HA 0.704 5.026 4.320 0.002 0.000 0.250 208 K C 0.398 176.823 176.600 -0.293 0.000 0.955 208 K CA -0.373 55.646 56.287 -0.447 0.000 0.855 208 K CB 1.362 33.382 32.500 -0.800 0.000 1.101 208 K HN 0.635 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.655 119.800 -0.242 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 209 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 209 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481