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 1pp0_1_A DATA FIRST_RESID 5 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFXX XAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.615 175.510 0.175 0.000 1.280 5 N CA 0.000 53.137 53.050 0.146 0.000 0.885 5 N CB 0.000 38.574 38.487 0.144 0.000 1.341 6 V N -1.837 118.162 119.914 0.142 0.000 2.667 6 V HA 0.333 4.454 4.120 0.000 0.000 0.252 6 V C 0.394 176.468 176.094 -0.033 0.000 1.065 6 V CA 1.320 63.667 62.300 0.078 0.000 1.083 6 V CB -0.519 31.374 31.823 0.118 0.000 0.692 6 V HN 0.420 nan 8.190 nan 0.000 0.468 7 F N 0.308 120.241 119.950 -0.029 0.000 2.551 7 F HA 0.523 5.050 4.527 0.000 0.000 0.316 7 F C 0.082 175.737 175.800 -0.242 0.000 1.089 7 F CA -0.858 57.039 58.000 -0.171 0.000 0.915 7 F CB 1.919 40.747 39.000 -0.288 0.000 1.186 7 F HN -0.068 nan 8.300 nan 0.000 0.456 8 Q N 5.062 124.612 119.800 -0.417 0.000 2.296 8 Q HA 0.285 4.625 4.340 0.000 0.000 0.263 8 Q C -2.583 173.188 176.000 -0.381 0.000 1.026 8 Q CA -1.760 53.616 55.803 -0.712 0.000 0.912 8 Q CB 1.073 29.017 28.738 -1.323 0.000 1.198 8 Q HN 0.179 nan 8.270 nan 0.000 0.407 9 P HA 0.122 nan 4.420 nan 0.000 0.281 9 P C -1.363 175.850 177.300 -0.146 0.000 1.252 9 P CA -0.215 62.791 63.100 -0.156 0.000 0.778 9 P CB 1.098 32.754 31.700 -0.073 0.000 0.895 10 V N 3.921 123.758 119.914 -0.129 0.000 2.447 10 V HA 0.469 4.589 4.120 0.000 0.000 0.292 10 V C -0.646 175.500 176.094 0.087 0.000 1.021 10 V CA -0.438 61.857 62.300 -0.008 0.000 0.850 10 V CB 1.435 33.285 31.823 0.046 0.000 1.005 10 V HN 0.690 nan 8.190 nan 0.000 0.426 11 D N 2.812 123.253 120.400 0.067 0.000 2.609 11 D HA 0.462 5.103 4.640 0.000 0.000 0.239 11 D C -0.862 175.468 176.300 0.050 0.000 1.229 11 D CA -0.789 53.256 54.000 0.075 0.000 0.808 11 D CB 1.613 42.434 40.800 0.034 0.000 1.448 11 D HN 0.334 nan 8.370 nan 0.000 0.433 12 Q N 0.749 120.583 119.800 0.057 0.000 2.851 12 Q HA 0.404 4.745 4.340 0.000 0.000 0.331 12 Q C -0.801 175.213 176.000 0.022 0.000 0.979 12 Q CA -0.342 55.485 55.803 0.040 0.000 0.955 12 Q CB 0.980 29.752 28.738 0.056 0.000 1.298 12 Q HN 0.352 nan 8.270 nan 0.000 0.432 13 L N 0.973 122.184 121.223 -0.021 0.000 2.334 13 L HA 0.627 4.967 4.340 0.000 0.000 0.273 13 L C -2.182 174.652 176.870 -0.060 0.000 1.013 13 L CA -2.269 52.530 54.840 -0.067 0.000 0.816 13 L CB 1.257 43.202 42.059 -0.190 0.000 1.278 13 L HN 0.126 nan 8.230 nan 0.000 0.431 14 P HA 0.108 nan 4.420 nan 0.000 0.272 14 P C 0.276 177.542 177.300 -0.056 0.000 1.223 14 P CA -0.381 62.698 63.100 -0.036 0.000 0.784 14 P CB 0.656 32.345 31.700 -0.018 0.000 0.923 15 E N 1.173 121.350 120.200 -0.038 0.000 2.114 15 E HA -0.266 4.084 4.350 0.000 0.000 0.199 15 E C 1.281 177.852 176.600 -0.048 0.000 1.008 15 E CA 1.629 58.005 56.400 -0.040 0.000 0.810 15 E CB -0.291 29.394 29.700 -0.024 0.000 0.739 15 E HN 0.640 nan 8.360 nan 0.000 0.456 16 D N 0.459 120.834 120.400 -0.041 0.000 2.309 16 D HA -0.166 4.475 4.640 0.000 0.000 0.212 16 D C 1.518 177.783 176.300 -0.058 0.000 0.968 16 D CA 0.759 54.736 54.000 -0.038 0.000 0.882 16 D CB 0.066 40.852 40.800 -0.024 0.000 0.918 16 D HN 0.180 nan 8.370 nan 0.000 0.503 17 L N 0.230 121.387 121.223 -0.111 0.000 2.590 17 L HA 0.124 4.464 4.340 0.000 0.000 0.227 17 L C 2.300 179.005 176.870 -0.275 0.000 1.099 17 L CA -0.039 54.673 54.840 -0.213 0.000 0.872 17 L CB -0.251 41.591 42.059 -0.362 0.000 1.088 17 L HN -0.018 nan 8.230 nan 0.000 0.479 18 I N 1.498 121.963 120.570 -0.174 0.000 2.208 18 I HA -0.180 3.990 4.170 0.000 0.000 0.245 18 I C 0.004 176.077 176.117 -0.074 0.000 1.097 18 I CA 1.593 62.812 61.300 -0.134 0.000 1.363 18 I CB -2.101 35.852 38.000 -0.078 0.000 1.051 18 I HN 0.146 nan 8.210 nan 0.000 0.413 19 P HA -0.088 nan 4.420 nan 0.000 0.215 19 P C 2.016 179.349 177.300 0.055 0.000 1.153 19 P CA 1.531 64.634 63.100 0.005 0.000 0.853 19 P CB 0.042 31.744 31.700 0.004 0.000 0.788 20 S N -0.373 115.375 115.700 0.080 0.000 2.383 20 S HA -0.132 4.338 4.470 0.000 0.000 0.227 20 S C 2.082 176.890 174.600 0.346 0.000 1.026 20 S CA 1.649 60.004 58.200 0.258 0.000 0.981 20 S CB -1.079 62.348 63.200 0.378 0.000 0.818 20 S HN 0.317 nan 8.310 nan 0.000 0.472 21 S N 1.784 117.552 115.700 0.113 0.000 2.402 21 S HA 0.028 4.498 4.470 0.000 0.000 0.229 21 S C 1.744 176.432 174.600 0.147 0.000 1.021 21 S CA 0.688 58.968 58.200 0.134 0.000 0.974 21 S CB -0.668 62.453 63.200 -0.132 0.000 0.800 21 S HN 0.479 nan 8.310 nan 0.000 0.484 22 I N 1.177 121.806 120.570 0.100 0.000 2.394 22 I HA -0.122 4.048 4.170 0.000 0.000 0.251 22 I C 2.838 179.042 176.117 0.145 0.000 1.136 22 I CA 0.973 62.327 61.300 0.091 0.000 1.425 22 I CB -0.309 37.723 38.000 0.053 0.000 1.079 22 I HN 0.302 nan 8.210 nan 0.000 0.425 23 Q N 0.202 120.123 119.800 0.201 0.000 2.167 23 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 23 Q C 2.470 178.736 176.000 0.443 0.000 0.970 23 Q CA 1.184 57.128 55.803 0.236 0.000 0.855 23 Q CB -0.333 28.492 28.738 0.145 0.000 0.911 23 Q HN 0.392 nan 8.270 nan 0.000 0.438 24 V N 1.192 121.394 119.914 0.480 0.000 2.427 24 V HA -0.192 3.928 4.120 0.000 0.000 0.248 24 V C 2.277 178.526 176.094 0.259 0.000 1.051 24 V CA 1.031 63.587 62.300 0.427 0.000 1.048 24 V CB -0.513 31.459 31.823 0.247 0.000 0.666 24 V HN 0.298 nan 8.190 nan 0.000 0.456 25 L N 0.560 121.873 121.223 0.150 0.000 2.056 25 L HA -0.152 4.188 4.340 0.000 0.000 0.207 25 L C 2.407 179.340 176.870 0.106 0.000 1.078 25 L CA 2.197 57.063 54.840 0.042 0.000 0.749 25 L CB -0.952 41.134 42.059 0.045 0.000 0.901 25 L HN 0.381 nan 8.230 nan 0.000 0.433 26 K N -1.092 119.410 120.400 0.170 0.000 2.057 26 K HA -0.256 4.064 4.320 0.000 0.000 0.207 26 K C 2.207 178.967 176.600 0.267 0.000 1.049 26 K CA 1.470 57.861 56.287 0.174 0.000 0.931 26 K CB -0.351 32.237 32.500 0.146 0.000 0.714 26 K HN 0.168 nan 8.250 nan 0.000 0.440 27 F N 1.781 121.842 119.950 0.186 0.000 2.095 27 F HA -0.170 4.357 4.527 0.000 0.000 0.298 27 F C 2.095 178.086 175.800 0.318 0.000 1.104 27 F CA 1.756 59.929 58.000 0.290 0.000 1.232 27 F CB -0.746 38.511 39.000 0.428 0.000 0.987 27 F HN -0.013 nan 8.300 nan 0.000 0.475 28 S N 0.162 115.889 115.700 0.046 0.000 2.382 28 S HA -0.108 4.362 4.470 0.000 0.000 0.228 28 S C 2.309 176.953 174.600 0.075 0.000 1.027 28 S CA 1.055 59.089 58.200 -0.277 0.000 0.991 28 S CB -1.233 61.500 63.200 -0.778 0.000 0.823 28 S HN 0.594 nan 8.310 nan 0.000 0.469 29 G N 1.525 110.391 108.800 0.111 0.000 2.498 29 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 29 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 29 G C 1.224 176.150 174.900 0.043 0.000 1.119 29 G CA 0.376 45.563 45.100 0.145 0.000 0.766 29 G HN 0.458 nan 8.290 nan 0.000 0.552 30 K N -0.582 119.783 120.400 -0.058 0.000 2.525 30 K HA 0.051 4.372 4.320 0.000 0.000 0.192 30 K C 0.326 176.533 176.600 -0.654 0.000 1.029 30 K CA 0.330 56.424 56.287 -0.321 0.000 1.029 30 K CB 0.058 32.333 32.500 -0.374 0.000 0.814 30 K HN 0.480 nan 8.250 nan 0.000 0.503 31 Y N 0.246 120.505 120.300 -0.069 0.000 2.681 31 Y HA 0.194 4.744 4.550 0.000 0.000 0.267 31 Y C -0.193 175.555 175.900 -0.254 0.000 1.166 31 Y CA -0.893 57.065 58.100 -0.237 0.000 1.209 31 Y CB 0.387 38.564 38.460 -0.472 0.000 1.161 31 Y HN -0.071 nan 8.280 nan 0.000 0.534 32 L N 1.859 123.085 121.223 0.005 0.000 2.265 32 L HA 0.367 4.707 4.340 0.000 0.000 0.288 32 L C -0.126 176.741 176.870 -0.005 0.000 1.058 32 L CA -0.536 54.337 54.840 0.056 0.000 0.809 32 L CB 0.705 42.810 42.059 0.077 0.000 1.179 32 L HN 0.019 nan 8.230 nan 0.000 0.429 33 K N 5.191 125.599 120.400 0.013 0.000 2.240 33 K HA 0.449 4.769 4.320 0.000 0.000 0.271 33 K C -1.447 175.174 176.600 0.034 0.000 1.018 33 K CA -0.774 55.524 56.287 0.019 0.000 0.874 33 K CB 1.097 33.617 32.500 0.034 0.000 1.098 33 K HN 0.603 nan 8.250 nan 0.000 0.458 34 L N 3.841 125.071 121.223 0.012 0.000 2.296 34 L HA 0.458 4.798 4.340 0.000 0.000 0.286 34 L C -1.207 175.673 176.870 0.018 0.000 1.023 34 L CA 0.242 55.085 54.840 0.005 0.000 0.812 34 L CB 1.283 43.334 42.059 -0.014 0.000 1.223 34 L HN 0.821 nan 8.230 nan 0.000 0.421 35 E N 3.373 123.592 120.200 0.031 0.000 2.347 35 E HA 0.279 4.629 4.350 0.000 0.000 0.285 35 E C -1.058 175.562 176.600 0.033 0.000 0.925 35 E CA -0.335 56.085 56.400 0.032 0.000 0.779 35 E CB 1.194 30.920 29.700 0.044 0.000 1.233 35 E HN 0.666 nan 8.360 nan 0.000 0.414 36 Q N 2.567 122.378 119.800 0.019 0.000 2.494 36 Q HA -0.241 4.099 4.340 0.000 0.000 0.272 36 Q C -0.793 175.211 176.000 0.006 0.000 1.145 36 Q CA 1.004 56.816 55.803 0.014 0.000 0.943 36 Q CB -1.126 27.625 28.738 0.022 0.000 1.338 36 Q HN 0.834 nan 8.270 nan 0.000 0.492 37 D N -1.808 118.590 120.400 -0.002 0.000 3.076 37 D HA -0.154 4.486 4.640 0.000 0.000 0.218 37 D C -0.418 175.859 176.300 -0.038 0.000 1.156 37 D CA 1.669 55.659 54.000 -0.017 0.000 0.921 37 D CB -0.531 40.261 40.800 -0.012 0.000 1.113 37 D HN 0.493 nan 8.370 nan 0.000 0.418 38 K N 0.026 120.405 120.400 -0.036 0.000 2.345 38 K HA 0.726 5.046 4.320 0.000 0.000 0.255 38 K C -0.470 176.043 176.600 -0.144 0.000 0.934 38 K CA -0.579 55.642 56.287 -0.110 0.000 0.801 38 K CB 2.407 34.891 32.500 -0.026 0.000 1.137 38 K HN 0.048 nan 8.250 nan 0.000 0.424 39 A N 3.187 125.829 122.820 -0.296 0.000 2.271 39 A HA 0.633 4.953 4.320 0.000 0.000 0.317 39 A C -1.502 175.837 177.584 -0.407 0.000 1.245 39 A CA -0.429 51.473 52.037 -0.226 0.000 0.857 39 A CB 0.204 19.114 19.000 -0.149 0.000 1.175 39 A HN 0.641 nan 8.150 nan 0.000 0.512 40 Y N 0.304 120.613 120.300 0.016 0.000 2.512 40 Y HA 0.460 5.010 4.550 0.000 0.000 0.348 40 Y C -0.277 175.666 175.900 0.072 0.000 0.990 40 Y CA -0.976 57.153 58.100 0.048 0.000 1.033 40 Y CB 1.847 40.338 38.460 0.052 0.000 1.259 40 Y HN 0.722 nan 8.280 nan 0.000 0.461 41 F N 2.467 122.463 119.950 0.077 0.000 2.484 41 F HA 0.121 4.649 4.527 0.000 0.000 0.360 41 F C 0.433 176.207 175.800 -0.042 0.000 1.101 41 F CA -0.132 57.813 58.000 -0.092 0.000 1.251 41 F CB 0.572 39.397 39.000 -0.290 0.000 1.132 41 F HN 0.502 nan 8.300 nan 0.000 0.570 42 D N 5.742 125.717 120.400 -0.708 0.000 2.500 42 D HA 0.064 4.704 4.640 0.000 0.000 0.219 42 D C 0.413 176.373 176.300 -0.566 0.000 1.137 42 D CA -0.195 53.558 54.000 -0.412 0.000 0.946 42 D CB -0.066 40.608 40.800 -0.209 0.000 1.022 42 D HN 0.583 nan 8.370 nan 0.000 0.518 43 W N 2.630 123.794 121.300 -0.226 0.000 2.355 43 W HA -0.052 4.608 4.660 0.000 0.000 0.309 43 W C -0.671 175.774 176.519 -0.123 0.000 1.206 43 W CA 0.646 57.944 57.345 -0.077 0.000 1.284 43 W CB -0.942 28.592 29.460 0.124 0.000 1.145 43 W HN 0.464 nan 8.180 nan 0.000 0.502 44 P HA -0.171 nan 4.420 nan 0.000 0.215 44 P C 1.726 179.001 177.300 -0.041 0.000 1.157 44 P CA 2.659 65.778 63.100 0.031 0.000 0.868 44 P CB -0.512 31.209 31.700 0.034 0.000 0.788 45 G N -1.140 107.632 108.800 -0.047 0.000 2.418 45 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 45 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 45 G C 1.409 176.130 174.900 -0.299 0.000 1.158 45 G CA 0.376 45.449 45.100 -0.045 0.000 0.771 45 G HN 0.170 nan 8.290 nan 0.000 0.545 46 F N 1.625 121.163 119.950 -0.686 0.000 2.146 46 F HA 0.090 4.617 4.527 0.000 0.000 0.298 46 F C 2.638 178.111 175.800 -0.544 0.000 1.096 46 F CA 1.473 58.850 58.000 -1.038 0.000 1.275 46 F CB -0.188 38.286 39.000 -0.876 0.000 1.008 46 F HN 0.052 nan 8.300 nan 0.000 0.480 47 K N -0.613 119.585 120.400 -0.337 0.000 2.057 47 K HA -0.141 4.179 4.320 0.000 0.000 0.207 47 K C 1.964 178.327 176.600 -0.394 0.000 1.049 47 K CA 1.978 58.020 56.287 -0.408 0.000 0.931 47 K CB -0.581 31.745 32.500 -0.290 0.000 0.714 47 K HN 0.223 nan 8.250 nan 0.000 0.440 48 T N 0.896 115.286 114.554 -0.273 0.000 2.746 48 T HA -0.128 4.222 4.350 0.000 0.000 0.267 48 T C 1.980 176.580 174.700 -0.166 0.000 1.039 48 T CA 1.316 63.309 62.100 -0.178 0.000 1.142 48 T CB -0.239 68.573 68.868 -0.093 0.000 0.866 48 T HN 0.331 nan 8.240 nan 0.000 0.444 49 A N 1.049 123.727 122.820 -0.236 0.000 1.933 49 A HA 0.002 4.322 4.320 0.000 0.000 0.218 49 A C 2.255 179.808 177.584 -0.053 0.000 1.175 49 A CA 1.120 53.101 52.037 -0.094 0.000 0.628 49 A CB -0.698 18.195 19.000 -0.178 0.000 0.814 49 A HN 0.537 nan 8.150 nan 0.000 0.444 50 I N -0.441 119.939 120.570 -0.317 0.000 2.353 50 I HA -0.170 4.000 4.170 0.000 0.000 0.248 50 I C 1.695 177.722 176.117 -0.150 0.000 1.119 50 I CA 1.142 62.282 61.300 -0.266 0.000 1.417 50 I CB -0.409 37.250 38.000 -0.569 0.000 1.078 50 I HN 0.210 nan 8.210 nan 0.000 0.421 51 D N 1.058 121.328 120.400 -0.217 0.000 2.117 51 D HA -0.138 4.502 4.640 0.000 0.000 0.197 51 D C 1.148 177.438 176.300 -0.017 0.000 0.987 51 D CA 1.300 55.220 54.000 -0.133 0.000 0.829 51 D CB -0.396 40.315 40.800 -0.148 0.000 0.961 51 D HN 0.433 nan 8.370 nan 0.000 0.460 52 N N -0.460 118.244 118.700 0.007 0.000 2.378 52 N HA -0.021 4.719 4.740 0.000 0.000 0.243 52 N C -0.513 175.059 175.510 0.103 0.000 1.137 52 N CA -0.301 52.775 53.050 0.044 0.000 0.862 52 N CB 0.254 38.761 38.487 0.034 0.000 1.116 52 N HN 0.097 nan 8.380 nan 0.000 0.499 53 Y N 1.615 121.920 120.300 0.008 0.000 2.486 53 Y HA 0.092 4.642 4.550 0.000 0.000 0.348 53 Y C 0.122 176.037 175.900 0.025 0.000 1.000 53 Y CA -0.225 57.894 58.100 0.032 0.000 1.253 53 Y CB 0.443 38.927 38.460 0.040 0.000 1.140 53 Y HN -0.102 nan 8.280 nan 0.000 0.526 54 T N 6.110 120.377 114.554 -0.478 0.000 3.389 54 T HA 0.377 4.727 4.350 0.000 0.000 0.238 54 T C 0.682 174.998 174.700 -0.640 0.000 1.178 54 T CA 0.113 61.965 62.100 -0.413 0.000 1.117 54 T CB -0.402 68.344 68.868 -0.204 0.000 1.177 54 T HN 0.893 nan 8.240 nan 0.000 0.653 55 G N 0.680 108.816 108.800 -1.108 0.000 3.099 55 G HA2 0.593 4.553 3.960 0.000 0.000 0.151 55 G HA3 0.593 4.553 3.960 0.000 0.000 0.151 55 G C -0.040 174.766 174.900 -0.157 0.000 1.265 55 G CA -0.487 44.186 45.100 -0.713 0.000 0.981 55 G HN 0.384 nan 8.290 nan 0.000 0.601 56 E N -1.797 118.470 120.200 0.111 0.000 2.436 56 E HA 0.066 4.416 4.350 0.000 0.000 0.167 56 E C -0.510 176.197 176.600 0.180 0.000 0.898 56 E CA -0.066 56.406 56.400 0.121 0.000 1.354 56 E CB 0.686 30.416 29.700 0.049 0.000 1.442 56 E HN 0.277 nan 8.360 nan 0.000 0.671 57 D N 0.714 121.284 120.400 0.284 0.000 2.513 57 D HA 0.181 4.822 4.640 0.000 0.000 0.222 57 D C -0.605 175.768 176.300 0.122 0.000 1.210 57 D CA 0.029 54.164 54.000 0.225 0.000 0.825 57 D CB 1.375 42.343 40.800 0.281 0.000 1.037 57 D HN 0.067 nan 8.370 nan 0.000 0.506 58 L N 0.510 121.811 121.223 0.130 0.000 2.464 58 L HA 0.420 4.760 4.340 0.000 0.000 0.266 58 L C -1.356 175.507 176.870 -0.013 0.000 0.965 58 L CA -0.163 54.564 54.840 -0.189 0.000 0.833 58 L CB 2.291 43.927 42.059 -0.704 0.000 1.296 58 L HN -0.314 nan 8.230 nan 0.000 0.405 59 S N 3.824 119.495 115.700 -0.048 0.000 2.538 59 S HA 0.561 5.031 4.470 0.000 0.000 0.288 59 S C -1.155 173.506 174.600 0.103 0.000 1.108 59 S CA -0.401 57.829 58.200 0.050 0.000 0.971 59 S CB 1.425 64.630 63.200 0.009 0.000 1.041 59 S HN 0.459 nan 8.310 nan 0.000 0.483 60 F N 3.529 123.482 119.950 0.005 0.000 2.420 60 F HA 0.374 4.902 4.527 0.000 0.000 0.352 60 F C 0.841 176.682 175.800 0.067 0.000 1.108 60 F CA -0.606 57.410 58.000 0.027 0.000 1.162 60 F CB 0.651 39.665 39.000 0.023 0.000 1.118 60 F HN 0.676 nan 8.300 nan 0.000 0.510 61 D N 3.810 123.961 120.400 -0.415 0.000 2.648 61 D HA 0.102 4.742 4.640 0.000 0.000 0.261 61 D C -0.385 175.433 176.300 -0.802 0.000 1.261 61 D CA 0.883 54.645 54.000 -0.397 0.000 1.011 61 D CB 0.414 41.192 40.800 -0.037 0.000 1.092 61 D HN 0.666 nan 8.370 nan 0.000 0.417 62 K N -1.562 118.503 120.400 -0.559 0.000 2.579 62 K HA 0.347 4.667 4.320 0.000 0.000 0.284 62 K C -1.860 174.911 176.600 0.286 0.000 0.990 62 K CA -1.003 55.098 56.287 -0.309 0.000 0.880 62 K CB 1.643 34.084 32.500 -0.099 0.000 1.488 62 K HN 0.058 nan 8.250 nan 0.000 0.425 63 Y N 1.156 121.654 120.300 0.330 0.000 2.346 63 Y HA 0.469 5.019 4.550 0.000 0.000 0.332 63 Y C -1.871 174.177 175.900 0.246 0.000 0.985 63 Y CA -0.577 57.742 58.100 0.366 0.000 1.112 63 Y CB 2.040 40.733 38.460 0.388 0.000 1.170 63 Y HN 0.745 nan 8.280 nan 0.000 0.447 64 D N 4.317 124.509 120.400 -0.346 0.000 2.457 64 D HA 0.405 5.045 4.640 0.000 0.000 0.240 64 D C -1.292 174.765 176.300 -0.405 0.000 1.041 64 D CA -0.346 53.493 54.000 -0.267 0.000 0.861 64 D CB 1.934 42.713 40.800 -0.035 0.000 1.394 64 D HN 0.682 nan 8.370 nan 0.000 0.473 65 Q N -0.866 118.834 119.800 -0.166 0.000 2.418 65 Q HA 0.763 5.103 4.340 0.000 0.000 0.282 65 Q C -1.480 174.409 176.000 -0.186 0.000 1.044 65 Q CA -1.015 54.682 55.803 -0.176 0.000 0.813 65 Q CB 2.226 30.809 28.738 -0.259 0.000 1.428 65 Q HN 0.199 nan 8.270 nan 0.000 0.402 66 S N 0.581 116.042 115.700 -0.397 0.000 2.572 66 S HA 0.598 5.068 4.470 0.000 0.000 0.274 66 S C -1.502 172.920 174.600 -0.297 0.000 1.150 66 S CA -0.325 57.550 58.200 -0.543 0.000 0.944 66 S CB 2.031 64.465 63.200 -1.277 0.000 1.071 66 S HN 0.598 nan 8.310 nan 0.000 0.479 67 T N 5.093 119.535 114.554 -0.187 0.000 2.815 67 T HA 0.561 4.911 4.350 0.000 0.000 0.289 67 T C -0.875 173.772 174.700 -0.088 0.000 1.000 67 T CA -0.263 61.778 62.100 -0.099 0.000 0.958 67 T CB 0.392 69.230 68.868 -0.051 0.000 0.944 67 T HN 0.478 nan 8.240 nan 0.000 0.442 68 I N 3.663 124.192 120.570 -0.067 0.000 2.378 68 I HA 0.355 4.526 4.170 0.000 0.000 0.291 68 I C 0.432 176.546 176.117 -0.005 0.000 0.992 68 I CA -0.780 60.494 61.300 -0.044 0.000 1.154 68 I CB 1.250 39.223 38.000 -0.046 0.000 1.315 68 I HN 0.412 nan 8.210 nan 0.000 0.448 69 N N 3.666 122.366 118.700 -0.001 0.000 2.415 69 N HA 0.064 4.804 4.740 0.000 0.000 0.248 69 N C -0.313 175.214 175.510 0.029 0.000 1.271 69 N CA -0.166 52.892 53.050 0.013 0.000 0.913 69 N CB 0.493 38.984 38.487 0.006 0.000 1.129 69 N HN 0.397 nan 8.380 nan 0.000 0.444 70 Q N 1.364 121.185 119.800 0.035 0.000 2.310 70 Q HA 0.056 4.396 4.340 0.000 0.000 0.315 70 Q C -0.571 175.450 176.000 0.035 0.000 1.081 70 Q CA 1.135 56.965 55.803 0.045 0.000 0.981 70 Q CB 0.181 28.934 28.738 0.026 0.000 1.184 70 Q HN 0.393 nan 8.270 nan 0.000 0.389 71 Q N 0.513 120.344 119.800 0.053 0.000 2.315 71 Q HA 0.373 4.713 4.340 0.000 0.000 0.273 71 Q C -1.191 174.837 176.000 0.047 0.000 1.053 71 Q CA -0.622 55.207 55.803 0.043 0.000 0.817 71 Q CB 2.311 31.080 28.738 0.051 0.000 1.326 71 Q HN 0.581 nan 8.270 nan 0.000 0.423 72 S N 2.800 118.509 115.700 0.016 0.000 2.465 72 S HA 0.209 4.679 4.470 0.000 0.000 0.280 72 S C -0.796 173.831 174.600 0.045 0.000 1.232 72 S CA 0.152 58.351 58.200 -0.002 0.000 1.066 72 S CB 0.014 63.202 63.200 -0.020 0.000 0.929 72 S HN 0.539 nan 8.310 nan 0.000 0.494 73 Q N 2.945 122.805 119.800 0.100 0.000 2.687 73 Q HA 0.456 4.796 4.340 0.000 0.000 0.295 73 Q C -1.487 174.645 176.000 0.219 0.000 0.920 73 Q CA -1.162 54.725 55.803 0.139 0.000 0.766 73 Q CB 0.741 29.565 28.738 0.143 0.000 1.467 73 Q HN 0.537 nan 8.270 nan 0.000 0.415 74 E N 0.248 120.539 120.200 0.150 0.000 2.349 74 E HA 0.143 4.493 4.350 0.000 0.000 0.265 74 E C 0.739 177.411 176.600 0.120 0.000 1.064 74 E CA -0.279 56.212 56.400 0.153 0.000 0.886 74 E CB 1.607 31.355 29.700 0.080 0.000 1.036 74 E HN 0.425 nan 8.360 nan 0.000 0.413 75 V N 2.573 122.548 119.914 0.100 0.000 2.282 75 V HA -0.270 3.850 4.120 0.000 0.000 0.249 75 V C 2.029 178.065 176.094 -0.097 0.000 1.057 75 V CA 2.474 64.703 62.300 -0.119 0.000 1.032 75 V CB -0.834 30.968 31.823 -0.035 0.000 0.645 75 V HN 0.986 nan 8.190 nan 0.000 0.447 76 G N -0.608 108.182 108.800 -0.016 0.000 2.440 76 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 76 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 76 G C 1.763 176.655 174.900 -0.014 0.000 1.154 76 G CA 1.106 46.201 45.100 -0.009 0.000 0.767 76 G HN 0.634 nan 8.290 nan 0.000 0.552 77 A N 0.530 123.348 122.820 -0.003 0.000 1.902 77 A HA 0.018 4.338 4.320 0.000 0.000 0.217 77 A C 2.349 179.924 177.584 -0.015 0.000 1.181 77 A CA 1.950 53.989 52.037 0.004 0.000 0.623 77 A CB -0.404 18.611 19.000 0.025 0.000 0.818 77 A HN 0.444 nan 8.150 nan 0.000 0.443 78 M N -0.243 119.324 119.600 -0.055 0.000 2.086 78 M HA -0.121 4.360 4.480 0.000 0.000 0.261 78 M C 1.866 178.110 176.300 -0.093 0.000 1.067 78 M CA 2.031 57.271 55.300 -0.101 0.000 1.116 78 M CB -0.242 32.202 32.600 -0.260 0.000 1.348 78 M HN 0.172 nan 8.290 nan 0.000 0.407 79 V N 1.226 121.080 119.914 -0.101 0.000 2.332 79 V HA -0.297 3.824 4.120 0.000 0.000 0.248 79 V C 1.860 177.958 176.094 0.006 0.000 1.055 79 V CA 2.142 64.416 62.300 -0.042 0.000 1.038 79 V CB -1.040 30.773 31.823 -0.017 0.000 0.651 79 V HN 0.509 nan 8.190 nan 0.000 0.450 80 D N -0.004 120.397 120.400 0.002 0.000 2.144 80 D HA -0.148 4.492 4.640 0.000 0.000 0.199 80 D C 2.230 178.552 176.300 0.036 0.000 0.984 80 D CA 1.145 55.155 54.000 0.017 0.000 0.834 80 D CB -0.144 40.661 40.800 0.010 0.000 0.955 80 D HN 0.469 nan 8.370 nan 0.000 0.465 81 K N 0.237 120.655 120.400 0.030 0.000 2.097 81 K HA -0.015 4.305 4.320 0.000 0.000 0.205 81 K C 2.316 178.970 176.600 0.091 0.000 1.050 81 K CA 0.532 56.849 56.287 0.050 0.000 0.938 81 K CB 0.094 32.609 32.500 0.024 0.000 0.718 81 K HN 0.164 nan 8.250 nan 0.000 0.442 82 I N 1.047 121.663 120.570 0.077 0.000 2.202 82 I HA -0.241 3.929 4.170 0.000 0.000 0.242 82 I C 2.527 178.755 176.117 0.186 0.000 1.091 82 I CA 1.038 62.418 61.300 0.134 0.000 1.368 82 I CB -0.382 37.681 38.000 0.105 0.000 1.058 82 I HN 0.116 nan 8.210 nan 0.000 0.410 83 A N 0.871 123.767 122.820 0.127 0.000 1.933 83 A HA -0.260 4.060 4.320 0.000 0.000 0.218 83 A C 2.389 180.052 177.584 0.131 0.000 1.175 83 A CA 1.958 54.061 52.037 0.109 0.000 0.628 83 A CB -0.533 18.496 19.000 0.049 0.000 0.814 83 A HN 0.400 nan 8.150 nan 0.000 0.444 84 K N -1.481 118.996 120.400 0.127 0.000 2.026 84 K HA -0.174 4.146 4.320 0.000 0.000 0.208 84 K C 1.824 178.516 176.600 0.153 0.000 1.048 84 K CA 1.694 58.062 56.287 0.135 0.000 0.929 84 K CB -0.384 32.179 32.500 0.106 0.000 0.713 84 K HN 0.342 nan 8.250 nan 0.000 0.439 85 F N 1.810 121.785 119.950 0.043 0.000 2.095 85 F HA -0.163 4.364 4.527 0.000 0.000 0.298 85 F C 1.697 177.523 175.800 0.043 0.000 1.104 85 F CA 1.526 59.540 58.000 0.023 0.000 1.232 85 F CB -0.226 38.791 39.000 0.028 0.000 0.987 85 F HN -0.017 nan 8.300 nan 0.000 0.475 86 L N -0.907 120.371 121.223 0.093 0.000 2.109 86 L HA -0.191 4.149 4.340 0.000 0.000 0.207 86 L C 2.489 179.400 176.870 0.069 0.000 1.086 86 L CA 1.548 56.453 54.840 0.109 0.000 0.760 86 L CB -0.975 41.213 42.059 0.215 0.000 0.910 86 L HN 0.223 nan 8.230 nan 0.000 0.437 87 H N 0.173 119.217 119.070 -0.043 0.000 2.389 87 H HA -0.154 4.402 4.556 0.000 0.000 0.299 87 H C 1.813 177.057 175.328 -0.140 0.000 1.081 87 H CA 1.665 57.669 56.048 -0.074 0.000 1.345 87 H CB 0.052 29.781 29.762 -0.055 0.000 1.393 87 H HN 0.180 nan 8.280 nan 0.000 0.520 88 D N -0.136 120.123 120.400 -0.236 0.000 2.144 88 D HA -0.096 4.544 4.640 0.000 0.000 0.199 88 D C 2.015 178.040 176.300 -0.459 0.000 0.984 88 D CA 1.495 55.299 54.000 -0.326 0.000 0.834 88 D CB -0.392 40.279 40.800 -0.216 0.000 0.955 88 D HN 0.562 nan 8.370 nan 0.000 0.465 89 A N -0.846 121.606 122.820 -0.613 0.000 2.030 89 A HA 0.081 4.401 4.320 0.000 0.000 0.215 89 A C 0.641 177.543 177.584 -1.138 0.000 1.164 89 A CA 0.325 51.785 52.037 -0.962 0.000 0.697 89 A CB 0.025 18.197 19.000 -1.381 0.000 0.827 89 A HN 0.146 nan 8.150 nan 0.000 0.457 90 F N -1.234 118.524 119.950 -0.318 0.000 2.688 90 F HA 0.481 5.008 4.527 0.000 0.000 0.376 90 F C 1.495 177.116 175.800 -0.298 0.000 1.428 90 F CA -0.413 57.409 58.000 -0.296 0.000 1.156 90 F CB 0.006 38.862 39.000 -0.239 0.000 1.141 90 F HN 0.139 nan 8.300 nan 0.000 0.521 91 A N 0.358 123.017 122.820 -0.268 0.000 2.076 91 A HA -0.029 4.291 4.320 0.000 0.000 0.220 91 A C 2.336 179.832 177.584 -0.146 0.000 1.160 91 A CA 1.929 53.789 52.037 -0.295 0.000 0.653 91 A CB -0.463 18.281 19.000 -0.426 0.000 0.801 91 A HN 0.460 nan 8.150 nan 0.000 0.455 92 A N -1.102 121.614 122.820 -0.173 0.000 2.119 92 A HA 0.255 4.575 4.320 0.000 0.000 0.216 92 A C 1.902 179.417 177.584 -0.116 0.000 1.152 92 A CA 1.406 53.352 52.037 -0.152 0.000 0.708 92 A CB -0.193 18.667 19.000 -0.233 0.000 0.805 92 A HN 0.365 nan 8.150 nan 0.000 0.460 93 V N -1.606 118.228 119.914 -0.135 0.000 2.922 93 V HA 0.137 4.257 4.120 0.000 0.000 0.242 93 V C 0.788 176.843 176.094 -0.066 0.000 1.094 93 V CA 0.903 63.157 62.300 -0.077 0.000 1.106 93 V CB 0.697 32.448 31.823 -0.120 0.000 0.799 93 V HN 0.249 nan 8.190 nan 0.000 0.474 94 V N 0.901 120.774 119.914 -0.068 0.000 2.680 94 V HA 0.491 4.611 4.120 0.000 0.000 0.309 94 V C -1.444 174.671 176.094 0.035 0.000 1.052 94 V CA -0.694 61.549 62.300 -0.094 0.000 0.908 94 V CB 1.938 33.636 31.823 -0.207 0.000 1.001 94 V HN 0.424 nan 8.190 nan 0.000 0.431 95 D N 5.027 125.407 120.400 -0.033 0.000 2.280 95 D HA 0.102 4.742 4.640 0.000 0.000 0.243 95 D C 0.909 177.123 176.300 -0.142 0.000 1.129 95 D CA -0.477 53.497 54.000 -0.044 0.000 0.848 95 D CB 1.940 42.718 40.800 -0.038 0.000 1.107 95 D HN 0.545 nan 8.370 nan 0.000 0.471 96 L N 4.385 125.393 121.223 -0.358 0.000 1.997 96 L HA -0.254 4.086 4.340 0.000 0.000 0.216 96 L C 2.201 178.955 176.870 -0.192 0.000 1.074 96 L CA 1.961 56.541 54.840 -0.432 0.000 0.763 96 L CB -0.820 40.818 42.059 -0.702 0.000 0.890 96 L HN 0.426 nan 8.230 nan 0.000 0.434 97 S N -0.816 114.796 115.700 -0.145 0.000 2.356 97 S HA -0.237 4.233 4.470 0.000 0.000 0.223 97 S C 1.972 176.548 174.600 -0.040 0.000 1.032 97 S CA 1.619 59.774 58.200 -0.075 0.000 1.005 97 S CB -0.374 62.792 63.200 -0.056 0.000 0.867 97 S HN 0.366 nan 8.310 nan 0.000 0.449 98 K N 1.396 121.774 120.400 -0.037 0.000 2.057 98 K HA 0.011 4.332 4.320 0.000 0.000 0.207 98 K C 1.946 178.554 176.600 0.013 0.000 1.049 98 K CA 0.871 57.155 56.287 -0.005 0.000 0.931 98 K CB -0.703 31.795 32.500 -0.003 0.000 0.714 98 K HN 0.240 nan 8.250 nan 0.000 0.440 99 L N 0.385 121.590 121.223 -0.029 0.000 2.046 99 L HA -0.019 4.321 4.340 0.000 0.000 0.208 99 L C 2.079 178.987 176.870 0.064 0.000 1.077 99 L CA 2.226 57.061 54.840 -0.010 0.000 0.747 99 L CB -1.055 40.946 42.059 -0.096 0.000 0.896 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 A N -0.494 122.342 122.820 0.027 0.000 1.902 100 A HA -0.100 4.220 4.320 0.000 0.000 0.217 100 A C 2.453 180.074 177.584 0.062 0.000 1.181 100 A CA 1.843 53.907 52.037 0.044 0.000 0.623 100 A CB -1.180 17.825 19.000 0.008 0.000 0.818 100 A HN 0.590 nan 8.150 nan 0.000 0.443 101 A N -0.071 122.778 122.820 0.048 0.000 1.902 101 A HA -0.078 4.242 4.320 0.000 0.000 0.217 101 A C 2.128 179.759 177.584 0.078 0.000 1.181 101 A CA 1.506 53.574 52.037 0.051 0.000 0.623 101 A CB -0.592 18.430 19.000 0.035 0.000 0.818 101 A HN 0.497 nan 8.150 nan 0.000 0.443 102 I N -0.370 120.269 120.570 0.114 0.000 2.179 102 I HA -0.267 3.903 4.170 0.000 0.000 0.242 102 I C 2.296 178.520 176.117 0.178 0.000 1.088 102 I CA 1.431 62.825 61.300 0.158 0.000 1.357 102 I CB -0.315 37.836 38.000 0.251 0.000 1.051 102 I HN 0.316 nan 8.210 nan 0.000 0.409 103 I N -0.040 120.673 120.570 0.238 0.000 2.252 103 I HA -0.277 3.893 4.170 0.000 0.000 0.245 103 I C 2.490 178.747 176.117 0.234 0.000 1.102 103 I CA 1.000 62.479 61.300 0.298 0.000 1.385 103 I CB -0.300 37.892 38.000 0.319 0.000 1.064 103 I HN 0.220 nan 8.210 nan 0.000 0.414 104 L N 1.324 122.636 121.223 0.147 0.000 2.046 104 L HA -0.198 4.143 4.340 0.000 0.000 0.208 104 L C 2.131 179.051 176.870 0.083 0.000 1.077 104 L CA 1.953 56.860 54.840 0.112 0.000 0.747 104 L CB -0.902 41.196 42.059 0.065 0.000 0.896 104 L HN 0.208 nan 8.230 nan 0.000 0.432 105 N N -1.009 117.718 118.700 0.044 0.000 2.223 105 N HA -0.135 4.605 4.740 0.000 0.000 0.185 105 N C 1.693 177.158 175.510 -0.076 0.000 1.016 105 N CA 1.707 54.755 53.050 -0.003 0.000 0.863 105 N CB -0.596 37.891 38.487 -0.000 0.000 0.983 105 N HN 0.426 nan 8.380 nan 0.000 0.429 106 T N 0.458 114.925 114.554 -0.145 0.000 2.737 106 T HA -0.020 4.330 4.350 0.000 0.000 0.265 106 T C 1.511 175.909 174.700 -0.503 0.000 1.038 106 T CA 0.878 62.727 62.100 -0.419 0.000 1.144 106 T CB -0.340 68.020 68.868 -0.846 0.000 0.866 106 T HN 0.150 nan 8.240 nan 0.000 0.434 107 F N 1.683 121.513 119.950 -0.199 0.000 2.661 107 F HA 0.041 4.568 4.527 0.000 0.000 0.298 107 F C 2.508 178.291 175.800 -0.029 0.000 1.137 107 F CA 0.764 58.691 58.000 -0.123 0.000 1.454 107 F CB -0.444 38.525 39.000 -0.051 0.000 1.103 107 F HN 0.220 nan 8.300 nan 0.000 0.577 108 T N -4.413 110.183 114.554 0.070 0.000 3.069 108 T HA 0.116 4.466 4.350 0.000 0.000 0.252 108 T C 0.900 175.597 174.700 -0.005 0.000 1.053 108 T CA 0.109 62.251 62.100 0.069 0.000 0.964 108 T CB -0.284 68.620 68.868 0.059 0.000 1.005 108 T HN 0.081 nan 8.240 nan 0.000 0.532 109 N N -0.025 118.618 118.700 -0.096 0.000 2.377 109 N HA 0.370 5.110 4.740 0.000 0.000 0.259 109 N C 0.957 176.306 175.510 -0.269 0.000 1.332 109 N CA -0.198 52.758 53.050 -0.155 0.000 0.877 109 N CB -0.158 38.244 38.487 -0.141 0.000 1.299 109 N HN 0.257 nan 8.380 nan 0.000 0.501 110 L N -0.204 120.851 121.223 -0.279 0.000 2.131 110 L HA -0.076 4.264 4.340 0.000 0.000 0.210 110 L C 2.165 178.704 176.870 -0.553 0.000 1.092 110 L CA 1.157 55.730 54.840 -0.445 0.000 0.759 110 L CB -0.147 41.649 42.059 -0.439 0.000 0.903 110 L HN 0.422 nan 8.230 nan 0.000 0.435 111 E N 0.540 120.286 120.200 -0.757 0.000 2.051 111 E HA -0.252 4.098 4.350 0.000 0.000 0.192 111 E C 1.989 178.114 176.600 -0.792 0.000 0.991 111 E CA 1.410 56.913 56.400 -1.495 0.000 0.799 111 E CB 0.103 28.969 29.700 -1.391 0.000 0.748 111 E HN 0.488 nan 8.360 nan 0.000 0.449 112 E N -0.173 119.734 120.200 -0.489 0.000 2.152 112 E HA -0.123 4.227 4.350 0.000 0.000 0.192 112 E C 1.583 178.015 176.600 -0.280 0.000 0.983 112 E CA 0.774 56.980 56.400 -0.323 0.000 0.818 112 E CB 0.139 29.703 29.700 -0.226 0.000 0.758 112 E HN 0.361 nan 8.360 nan 0.000 0.467 113 E N 0.250 120.260 120.200 -0.317 0.000 2.479 113 E HA 0.006 4.356 4.350 0.000 0.000 0.193 113 E C 1.745 178.150 176.600 -0.324 0.000 1.049 113 E CA -0.137 56.079 56.400 -0.307 0.000 0.870 113 E CB 0.308 29.827 29.700 -0.301 0.000 0.944 113 E HN -0.020 nan 8.360 nan 0.000 0.492 114 S N 1.523 117.062 115.700 -0.269 0.000 2.389 114 S HA -0.219 4.251 4.470 0.000 0.000 0.231 114 S C 2.053 176.655 174.600 0.002 0.000 1.052 114 S CA 2.028 60.217 58.200 -0.018 0.000 1.053 114 S CB -0.167 63.091 63.200 0.097 0.000 0.886 114 S HN 0.400 nan 8.310 nan 0.000 0.456 115 S N 0.984 116.627 115.700 -0.095 0.000 2.603 115 S HA 0.145 4.616 4.470 0.000 0.000 0.220 115 S C 0.722 175.216 174.600 -0.177 0.000 0.967 115 S CA 0.309 58.452 58.200 -0.096 0.000 0.920 115 S CB -0.638 62.511 63.200 -0.084 0.000 0.773 115 S HN 0.653 nan 8.310 nan 0.000 0.529 116 S N 0.704 116.213 115.700 -0.319 0.000 2.562 116 S HA 0.447 4.917 4.470 0.000 0.000 0.281 116 S C 1.280 175.594 174.600 -0.478 0.000 1.333 116 S CA -0.194 57.672 58.200 -0.556 0.000 1.052 116 S CB 0.922 63.378 63.200 -1.239 0.000 0.884 116 S HN 0.382 nan 8.310 nan 0.000 0.506 117 G N 1.065 109.661 108.800 -0.339 0.000 2.679 117 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 117 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 117 G C 0.517 175.349 174.900 -0.114 0.000 1.137 117 G CA 0.312 45.316 45.100 -0.160 0.000 0.787 117 G HN 0.916 nan 8.290 nan 0.000 0.534 118 F N -1.205 118.710 119.950 -0.058 0.000 2.639 118 F HA 0.641 5.168 4.527 0.000 0.000 0.302 118 F C -0.059 175.726 175.800 -0.025 0.000 1.097 118 F CA -1.362 56.573 58.000 -0.109 0.000 1.294 118 F CB 0.029 38.971 39.000 -0.097 0.000 1.027 118 F HN -0.202 nan 8.300 nan 0.000 0.550 119 L N 1.640 122.821 121.223 -0.070 0.000 2.386 119 L HA 0.586 4.926 4.340 0.000 0.000 0.271 119 L C -1.098 175.837 176.870 0.109 0.000 0.993 119 L CA -0.973 53.933 54.840 0.110 0.000 0.819 119 L CB 2.249 44.328 42.059 0.034 0.000 1.294 119 L HN 0.006 nan 8.230 nan 0.000 0.414 120 Q N 2.620 122.508 119.800 0.146 0.000 2.275 120 Q HA 0.422 4.762 4.340 0.000 0.000 0.266 120 Q C -1.702 174.187 176.000 -0.186 0.000 1.002 120 Q CA -0.330 55.406 55.803 -0.111 0.000 0.761 120 Q CB 1.727 30.178 28.738 -0.478 0.000 1.255 120 Q HN 0.387 nan 8.270 nan 0.000 0.446 121 F N 3.291 122.842 119.950 -0.666 0.000 2.397 121 F HA 0.703 5.230 4.527 0.000 0.000 0.331 121 F C -0.543 174.937 175.800 -0.534 0.000 1.090 121 F CA -0.225 57.095 58.000 -1.134 0.000 1.065 121 F CB 1.096 39.085 39.000 -1.686 0.000 1.184 121 F HN 0.737 nan 8.300 nan 0.000 0.499 122 N N 1.111 118.898 118.700 -1.522 0.000 2.710 122 N HA 0.473 5.213 4.740 0.000 0.000 0.257 122 N C -1.912 172.968 175.510 -1.049 0.000 1.327 122 N CA -0.628 51.879 53.050 -0.905 0.000 0.861 122 N CB 1.961 40.275 38.487 -0.289 0.000 1.532 122 N HN 0.711 nan 8.380 nan 0.000 0.499 123 T N -1.029 113.209 114.554 -0.527 0.000 2.916 123 T HA 0.419 4.769 4.350 0.000 0.000 0.292 123 T C -0.868 173.745 174.700 -0.145 0.000 1.055 123 T CA -0.858 61.067 62.100 -0.292 0.000 1.009 123 T CB 1.563 70.361 68.868 -0.116 0.000 1.118 123 T HN 0.527 nan 8.240 nan 0.000 0.497 124 N N 0.811 119.464 118.700 -0.078 0.000 2.569 124 N HA 0.296 5.036 4.740 0.000 0.000 0.254 124 N C 0.330 175.826 175.510 -0.023 0.000 1.004 124 N CA -0.703 52.319 53.050 -0.047 0.000 0.904 124 N CB 0.797 39.264 38.487 -0.035 0.000 1.165 124 N HN 0.574 nan 8.380 nan 0.000 0.513 125 N N 1.709 120.398 118.700 -0.020 0.000 2.104 125 N HA -0.154 4.587 4.740 0.000 0.000 0.190 125 N C 1.462 176.968 175.510 -0.006 0.000 1.024 125 N CA 1.074 54.119 53.050 -0.008 0.000 0.853 125 N CB 0.073 38.556 38.487 -0.007 0.000 1.008 125 N HN 0.285 nan 8.380 nan 0.000 0.424 126 V N 1.143 121.052 119.914 -0.009 0.000 2.220 126 V HA -0.240 3.880 4.120 0.000 0.000 0.246 126 V C 1.847 177.938 176.094 -0.006 0.000 1.049 126 V CA 1.705 64.001 62.300 -0.008 0.000 1.003 126 V CB -0.462 31.356 31.823 -0.009 0.000 0.634 126 V HN 0.323 nan 8.190 nan 0.000 0.444 127 K N -0.355 120.040 120.400 -0.007 0.000 2.365 127 K HA -0.020 4.300 4.320 0.000 0.000 0.199 127 K C 0.697 177.295 176.600 -0.003 0.000 1.045 127 K CA 0.326 56.610 56.287 -0.005 0.000 0.962 127 K CB -0.087 32.411 32.500 -0.003 0.000 0.759 127 K HN 0.426 nan 8.250 nan 0.000 0.469 128 K N 0.819 121.219 120.400 -0.000 0.000 3.160 128 K HA -0.184 4.136 4.320 0.000 0.000 0.280 128 K C -0.402 176.208 176.600 0.017 0.000 1.154 128 K CA 0.883 57.174 56.287 0.006 0.000 0.822 128 K CB -1.688 30.812 32.500 0.001 0.000 1.239 128 K HN 0.429 nan 8.250 nan 0.000 0.489 129 N N -0.101 118.612 118.700 0.023 0.000 2.906 129 N HA 0.639 5.379 4.740 0.000 0.000 0.327 129 N C -0.452 175.107 175.510 0.081 0.000 1.344 129 N CA -0.144 52.938 53.050 0.054 0.000 0.823 129 N CB 1.339 39.855 38.487 0.048 0.000 1.351 129 N HN 0.070 nan 8.380 nan 0.000 0.604 130 S N -2.712 113.093 115.700 0.175 0.000 2.615 130 S HA 0.816 5.286 4.470 0.000 0.000 0.269 130 S C -1.234 173.520 174.600 0.257 0.000 1.161 130 S CA -0.593 57.680 58.200 0.122 0.000 0.817 130 S CB 0.792 64.186 63.200 0.324 0.000 1.131 130 S HN 1.346 nan 8.310 nan 0.000 0.467 131 S N -0.865 114.766 115.700 -0.115 0.000 2.596 131 S HA 0.814 5.284 4.470 0.000 0.000 0.270 131 S C -2.319 172.096 174.600 -0.308 0.000 1.155 131 S CA -0.915 57.295 58.200 0.016 0.000 0.827 131 S CB 0.670 63.911 63.200 0.068 0.000 1.130 131 S HN 0.886 nan 8.310 nan 0.000 0.467 132 W N 0.698 121.970 121.300 -0.047 0.000 2.839 132 W HA 0.577 5.238 4.660 0.001 0.000 0.334 132 W C -0.453 176.197 176.519 0.218 0.000 1.064 132 W CA -0.323 57.036 57.345 0.023 0.000 1.236 132 W CB 1.750 31.181 29.460 -0.049 0.000 1.405 132 W HN 0.920 nan 8.180 nan 0.000 0.478 133 E N 2.840 123.311 120.200 0.452 0.000 2.156 133 E HA 0.232 4.582 4.350 0.000 0.000 0.279 133 E C -1.658 175.193 176.600 0.418 0.000 0.965 133 E CA -0.783 55.874 56.400 0.428 0.000 0.789 133 E CB 1.114 31.064 29.700 0.416 0.000 1.098 133 E HN 0.424 nan 8.360 nan 0.000 0.397 134 Y N 4.855 125.320 120.300 0.275 0.000 2.328 134 Y HA 0.404 4.955 4.550 0.000 0.000 0.337 134 Y C -1.164 174.783 175.900 0.079 0.000 0.966 134 Y CA -1.229 56.979 58.100 0.179 0.000 1.136 134 Y CB 0.882 39.474 38.460 0.220 0.000 1.170 134 Y HN 0.493 nan 8.280 nan 0.000 0.470 135 R N 5.357 125.694 120.500 -0.272 0.000 2.295 135 R HA 0.683 5.023 4.340 0.000 0.000 0.324 135 R C -1.533 174.338 176.300 -0.715 0.000 0.968 135 R CA -1.002 54.692 56.100 -0.677 0.000 0.837 135 R CB 2.124 31.681 30.300 -1.238 0.000 1.133 135 R HN 0.502 nan 8.270 nan 0.000 0.450 136 V N 5.212 124.797 119.914 -0.548 0.000 2.841 136 V HA 0.512 4.632 4.120 0.000 0.000 0.310 136 V C -1.533 174.300 176.094 -0.434 0.000 1.090 136 V CA -0.901 61.022 62.300 -0.629 0.000 0.930 136 V CB 2.230 33.430 31.823 -1.038 0.000 1.014 136 V HN 0.703 nan 8.190 nan 0.000 0.425 137 L N 6.367 127.293 121.223 -0.495 0.000 2.372 137 L HA 0.644 4.985 4.340 0.000 0.000 0.273 137 L C -1.503 175.135 176.870 -0.386 0.000 0.989 137 L CA -0.361 54.237 54.840 -0.404 0.000 0.841 137 L CB 1.171 43.027 42.059 -0.339 0.000 1.225 137 L HN 0.653 nan 8.230 nan 0.000 0.414 138 F N 2.426 122.357 119.950 -0.032 0.000 2.404 138 F HA 0.497 5.024 4.527 0.000 0.000 0.345 138 F C 0.570 176.405 175.800 0.058 0.000 1.110 138 F CA -0.288 57.715 58.000 0.004 0.000 1.130 138 F CB 1.805 40.804 39.000 -0.002 0.000 1.129 138 F HN 0.292 nan 8.300 nan 0.000 0.500 139 S N 2.170 118.030 115.700 0.266 0.000 2.557 139 S HA 0.787 5.258 4.470 0.000 0.000 0.291 139 S C -0.849 173.898 174.600 0.246 0.000 1.116 139 S CA -0.773 57.596 58.200 0.282 0.000 0.992 139 S CB 1.885 65.217 63.200 0.221 0.000 1.028 139 S HN 0.572 nan 8.310 nan 0.000 0.484 140 V N 0.547 120.653 119.914 0.320 0.000 3.114 140 V HA 0.774 4.894 4.120 0.000 0.000 0.308 140 V C -3.290 173.003 176.094 0.331 0.000 1.168 140 V CA -3.048 59.408 62.300 0.261 0.000 1.015 140 V CB 1.456 33.414 31.823 0.224 0.000 1.050 140 V HN 0.532 nan 8.190 nan 0.000 0.433 141 P HA 0.193 nan 4.420 nan 0.000 0.266 141 P C -0.424 177.039 177.300 0.271 0.000 1.195 141 P CA 0.178 63.426 63.100 0.247 0.000 0.768 141 P CB 0.097 31.893 31.700 0.160 0.000 0.838 147 P HA 0.089 nan 4.420 nan 0.000 0.253 147 P C 0.484 177.834 177.300 0.084 0.000 1.281 147 P CA 0.651 63.827 63.100 0.127 0.000 0.792 147 P CB 0.271 32.021 31.700 0.084 0.000 1.193 148 S N -1.250 114.457 115.700 0.013 0.000 2.605 148 S HA 0.139 4.610 4.470 0.000 0.000 0.217 148 S C 0.011 174.417 174.600 -0.323 0.000 0.958 148 S CA -0.023 58.079 58.200 -0.164 0.000 0.919 148 S CB -0.446 62.574 63.200 -0.301 0.000 0.780 148 S HN 0.205 nan 8.310 nan 0.000 0.507 149 Y N 1.021 121.348 120.300 0.044 0.000 2.485 149 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 149 Y C -0.383 175.614 175.900 0.162 0.000 0.998 149 Y CA -1.748 56.320 58.100 -0.054 0.000 1.059 149 Y CB 1.186 39.377 38.460 -0.448 0.000 1.234 149 Y HN 0.158 nan 8.280 nan 0.000 0.461 150 F N -1.027 118.971 119.950 0.079 0.000 2.645 150 F HA 0.688 5.215 4.527 0.000 0.000 0.310 150 F C -2.144 173.695 175.800 0.065 0.000 1.102 150 F CA -2.063 55.988 58.000 0.085 0.000 0.952 150 F CB 0.886 39.940 39.000 0.090 0.000 1.326 150 F HN 0.235 nan 8.300 nan 0.000 0.456 151 Y N 0.706 121.199 120.300 0.322 0.000 2.334 151 Y HA 0.639 5.189 4.550 0.000 0.000 0.328 151 Y C 0.091 176.113 175.900 0.203 0.000 1.130 151 Y CA -0.605 57.599 58.100 0.174 0.000 1.163 151 Y CB 1.982 40.545 38.460 0.172 0.000 1.207 151 Y HN 0.689 nan 8.280 nan 0.000 0.471 152 S N 3.353 119.210 115.700 0.261 0.000 2.605 152 S HA 0.449 4.919 4.470 0.000 0.000 0.308 152 S C -1.579 173.100 174.600 0.132 0.000 1.113 152 S CA -0.566 57.758 58.200 0.207 0.000 1.049 152 S CB 0.895 64.173 63.200 0.131 0.000 1.001 152 S HN 0.470 nan 8.310 nan 0.000 0.480 153 L N 5.533 126.824 121.223 0.113 0.000 2.301 153 L HA 0.540 4.881 4.340 0.000 0.000 0.278 153 L C -0.927 175.972 176.870 0.049 0.000 1.022 153 L CA -0.400 54.458 54.840 0.030 0.000 0.854 153 L CB 0.935 42.970 42.059 -0.040 0.000 1.226 153 L HN 0.427 nan 8.230 nan 0.000 0.429 154 V N 4.425 124.370 119.914 0.051 0.000 2.439 154 V HA 0.384 4.504 4.120 0.000 0.000 0.271 154 V C 0.336 176.559 176.094 0.215 0.000 1.040 154 V CA 0.023 62.285 62.300 -0.062 0.000 1.002 154 V CB 0.600 32.355 31.823 -0.114 0.000 1.000 154 V HN 0.833 nan 8.190 nan 0.000 0.477 155 T N 3.472 118.134 114.554 0.180 0.000 2.861 155 T HA 0.663 5.013 4.350 0.000 0.000 0.287 155 T C -0.048 174.816 174.700 0.274 0.000 1.003 155 T CA -0.624 61.652 62.100 0.294 0.000 0.977 155 T CB 1.858 70.863 68.868 0.230 0.000 0.996 155 T HN 0.817 nan 8.240 nan 0.000 0.448 156 T N 0.198 114.992 114.554 0.400 0.000 2.886 156 T HA 0.797 5.147 4.350 0.000 0.000 0.292 156 T C -0.796 174.090 174.700 0.310 0.000 1.012 156 T CA -0.801 61.483 62.100 0.307 0.000 0.982 156 T CB 0.769 69.936 68.868 0.498 0.000 1.018 156 T HN 0.504 nan 8.240 nan 0.000 0.451 157 I N 3.157 123.905 120.570 0.297 0.000 2.468 157 I HA 0.405 4.575 4.170 0.000 0.000 0.285 157 I C -1.195 175.154 176.117 0.386 0.000 1.039 157 I CA -1.015 60.486 61.300 0.335 0.000 1.074 157 I CB 1.986 40.237 38.000 0.419 0.000 1.228 157 I HN 0.534 nan 8.210 nan 0.000 0.436 158 L N 8.312 129.715 121.223 0.300 0.000 2.280 158 L HA 0.575 4.915 4.340 0.000 0.000 0.287 158 L C -0.918 176.101 176.870 0.248 0.000 1.023 158 L CA -0.146 54.877 54.840 0.304 0.000 0.819 158 L CB 0.689 42.895 42.059 0.244 0.000 1.212 158 L HN 0.341 nan 8.230 nan 0.000 0.420 159 I N 4.395 125.147 120.570 0.303 0.000 2.378 159 I HA 0.398 4.568 4.170 0.000 0.000 0.291 159 I C -0.005 176.389 176.117 0.461 0.000 0.992 159 I CA -0.213 61.249 61.300 0.269 0.000 1.154 159 I CB 1.579 39.614 38.000 0.059 0.000 1.315 159 I HN 0.548 nan 8.210 nan 0.000 0.448 160 T N 5.342 120.153 114.554 0.429 0.000 2.855 160 T HA 0.830 5.181 4.350 0.000 0.000 0.281 160 T C -0.152 174.837 174.700 0.483 0.000 1.007 160 T CA -0.536 61.825 62.100 0.436 0.000 1.009 160 T CB 2.266 71.275 68.868 0.234 0.000 0.983 160 T HN 0.769 nan 8.240 nan 0.000 0.455 161 A N 1.775 124.851 122.820 0.428 0.000 2.566 161 A HA 0.660 4.981 4.320 0.000 0.000 0.292 161 A C -0.877 176.687 177.584 -0.034 0.000 1.112 161 A CA -0.957 51.115 52.037 0.059 0.000 0.707 161 A CB 1.139 19.994 19.000 -0.242 0.000 1.302 161 A HN 0.804 nan 8.150 nan 0.000 0.409 162 D N 1.208 121.495 120.400 -0.189 0.000 2.801 162 D HA 0.247 4.887 4.640 0.000 0.000 0.232 162 D C -0.521 175.680 176.300 -0.165 0.000 1.128 162 D CA 0.392 54.312 54.000 -0.134 0.000 1.003 162 D CB -0.392 40.321 40.800 -0.144 0.000 1.110 162 D HN 0.367 nan 8.370 nan 0.000 0.477 163 I N 0.607 121.107 120.570 -0.118 0.000 2.418 163 I HA 0.106 4.276 4.170 0.000 0.000 0.287 163 I C 1.360 177.509 176.117 0.054 0.000 1.008 163 I CA -0.766 60.456 61.300 -0.130 0.000 1.104 163 I CB 2.528 40.287 38.000 -0.403 0.000 1.264 163 I HN 0.068 nan 8.210 nan 0.000 0.438 164 E N 4.996 125.216 120.200 0.032 0.000 2.076 164 E HA -0.001 4.350 4.350 0.000 0.000 0.190 164 E C 0.034 176.718 176.600 0.141 0.000 0.979 164 E CA 0.942 57.386 56.400 0.072 0.000 0.807 164 E CB 0.501 30.216 29.700 0.026 0.000 0.761 164 E HN 0.619 nan 8.360 nan 0.000 0.454 165 E N -0.075 120.195 120.200 0.117 0.000 2.221 165 E HA 0.149 4.499 4.350 0.000 0.000 0.268 165 E C 0.071 176.729 176.600 0.097 0.000 0.933 165 E CA -0.539 55.927 56.400 0.111 0.000 0.809 165 E CB 1.786 31.487 29.700 0.002 0.000 1.190 165 E HN -0.060 nan 8.360 nan 0.000 0.406 166 K N 0.670 120.990 120.400 -0.133 0.000 2.074 166 K HA -0.185 4.135 4.320 0.000 0.000 0.209 166 K C 1.850 177.939 176.600 -0.853 0.000 1.048 166 K CA 2.186 58.007 56.287 -0.776 0.000 0.926 166 K CB -0.207 31.615 32.500 -1.130 0.000 0.713 166 K HN 0.665 nan 8.250 nan 0.000 0.444 167 T N -2.596 111.531 114.554 -0.712 0.000 2.977 167 T HA -0.054 4.296 4.350 0.000 0.000 0.271 167 T C 1.843 176.213 174.700 -0.550 0.000 1.105 167 T CA 1.012 62.553 62.100 -0.932 0.000 1.116 167 T CB -0.429 68.234 68.868 -0.343 0.000 0.878 167 T HN 0.314 nan 8.240 nan 0.000 0.509 168 G N -0.398 108.242 108.800 -0.266 0.000 2.679 168 G HA2 0.011 3.971 3.960 0.000 0.000 0.212 168 G HA3 0.011 3.971 3.960 0.000 0.000 0.212 168 G C 0.791 175.613 174.900 -0.130 0.000 1.137 168 G CA -0.184 44.825 45.100 -0.152 0.000 0.787 168 G HN 0.655 nan 8.290 nan 0.000 0.534 169 W N -0.160 121.046 121.300 -0.157 0.000 3.197 169 W HA 0.384 5.045 4.660 0.000 0.000 0.274 169 W C 0.621 177.341 176.519 0.335 0.000 1.297 169 W CA -1.405 56.013 57.345 0.122 0.000 1.662 169 W CB 0.014 29.644 29.460 0.284 0.000 1.106 169 W HN 0.003 nan 8.180 nan 0.000 0.663 170 W N 1.109 122.550 121.300 0.236 0.000 2.218 170 W HA 0.375 5.035 4.660 0.001 0.000 0.326 170 W C 1.414 177.983 176.519 0.083 0.000 1.276 170 W CA -0.024 57.392 57.345 0.119 0.000 1.210 170 W CB 0.638 30.144 29.460 0.076 0.000 1.143 170 W HN 0.084 nan 8.180 nan 0.000 0.563 171 G N 2.095 111.071 108.800 0.295 0.000 2.179 171 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 171 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 171 G C -0.067 174.923 174.900 0.150 0.000 1.010 171 G CA -0.504 44.697 45.100 0.169 0.000 0.736 171 G HN 0.445 nan 8.290 nan 0.000 0.513 172 L N 0.827 122.163 121.223 0.189 0.000 2.483 172 L HA 0.485 4.826 4.340 0.000 0.000 0.275 172 L C 1.437 178.382 176.870 0.124 0.000 1.220 172 L CA 0.850 55.790 54.840 0.166 0.000 0.833 172 L CB 0.668 42.868 42.059 0.235 0.000 1.102 172 L HN 0.497 nan 8.230 nan 0.000 0.490 173 T N -2.411 112.205 114.554 0.103 0.000 2.910 173 T HA 0.154 4.504 4.350 0.000 0.000 0.287 173 T C 0.770 175.515 174.700 0.075 0.000 1.050 173 T CA -0.247 61.899 62.100 0.077 0.000 1.011 173 T CB 1.622 70.525 68.868 0.058 0.000 1.195 173 T HN 0.446 nan 8.240 nan 0.000 0.540 174 S N -0.134 115.599 115.700 0.055 0.000 2.442 174 S HA -0.081 4.389 4.470 0.000 0.000 0.236 174 S C 1.734 176.364 174.600 0.049 0.000 1.007 174 S CA 1.550 59.777 58.200 0.045 0.000 0.965 174 S CB -0.950 62.269 63.200 0.033 0.000 0.773 174 S HN 0.680 nan 8.310 nan 0.000 0.504 175 S N 0.713 116.445 115.700 0.052 0.000 2.548 175 S HA 0.130 4.600 4.470 0.000 0.000 0.215 175 S C 0.535 175.175 174.600 0.066 0.000 0.976 175 S CA -0.045 58.185 58.200 0.051 0.000 0.908 175 S CB 0.174 63.397 63.200 0.037 0.000 0.781 175 S HN 0.534 nan 8.310 nan 0.000 0.519 176 T N 3.399 118.005 114.554 0.087 0.000 2.867 176 T HA 0.100 4.450 4.350 0.000 0.000 0.297 176 T C -0.089 174.698 174.700 0.144 0.000 0.989 176 T CA 0.308 62.467 62.100 0.097 0.000 1.159 176 T CB 0.425 69.362 68.868 0.115 0.000 0.928 176 T HN 0.168 nan 8.240 nan 0.000 0.538 177 K N 3.375 123.817 120.400 0.071 0.000 2.213 177 K HA 0.410 4.730 4.320 0.000 0.000 0.270 177 K C -0.457 176.078 176.600 -0.108 0.000 1.002 177 K CA -0.738 55.579 56.287 0.050 0.000 0.868 177 K CB 0.432 32.943 32.500 0.018 0.000 1.093 177 K HN 0.377 nan 8.250 nan 0.000 0.454 178 K N 2.521 122.741 120.400 -0.300 0.000 2.499 178 K HA 0.247 4.567 4.320 0.000 0.000 0.277 178 K C -1.165 175.073 176.600 -0.603 0.000 1.025 178 K CA -1.063 54.830 56.287 -0.658 0.000 0.900 178 K CB 1.139 32.844 32.500 -1.324 0.000 1.494 178 K HN 0.556 nan 8.250 nan 0.000 0.442 179 N N 0.866 119.272 118.700 -0.490 0.000 2.482 179 N HA 0.273 5.014 4.740 0.000 0.000 0.242 179 N C -1.261 174.091 175.510 -0.263 0.000 1.100 179 N CA 0.004 52.902 53.050 -0.253 0.000 0.946 179 N CB -0.145 38.251 38.487 -0.152 0.000 1.227 179 N HN 0.188 nan 8.380 nan 0.000 0.508 180 F N 1.238 121.185 119.950 -0.005 0.000 2.421 180 F HA 0.689 5.216 4.527 0.000 0.000 0.337 180 F C 0.681 176.495 175.800 0.023 0.000 1.105 180 F CA -1.062 56.949 58.000 0.017 0.000 1.049 180 F CB 1.263 40.266 39.000 0.005 0.000 1.139 180 F HN 0.261 nan 8.300 nan 0.000 0.479 181 A N 2.359 125.341 122.820 0.270 0.000 2.380 181 A HA 0.946 5.267 4.320 0.000 0.000 0.315 181 A C -1.429 176.240 177.584 0.141 0.000 1.101 181 A CA -0.704 51.425 52.037 0.153 0.000 0.771 181 A CB 1.522 20.591 19.000 0.115 0.000 1.287 181 A HN 0.541 nan 8.150 nan 0.000 0.436 182 V N 0.640 120.598 119.914 0.074 0.000 2.888 182 V HA 0.625 4.746 4.120 0.000 0.000 0.309 182 V C -0.867 175.242 176.094 0.025 0.000 1.114 182 V CA -0.568 61.763 62.300 0.051 0.000 0.940 182 V CB 1.868 33.692 31.823 0.003 0.000 1.021 182 V HN 1.015 nan 8.190 nan 0.000 0.426 183 Q N 3.229 123.062 119.800 0.055 0.000 2.309 183 Q HA 0.720 5.060 4.340 0.000 0.000 0.270 183 Q C -1.699 174.339 176.000 0.064 0.000 1.023 183 Q CA -0.139 55.686 55.803 0.036 0.000 0.758 183 Q CB 1.679 30.462 28.738 0.074 0.000 1.247 183 Q HN 0.740 nan 8.270 nan 0.000 0.455 184 I N 3.076 123.642 120.570 -0.007 0.000 2.433 184 I HA 0.501 4.671 4.170 0.000 0.000 0.292 184 I C -0.893 175.249 176.117 0.040 0.000 1.001 184 I CA -0.811 60.526 61.300 0.062 0.000 1.119 184 I CB 2.063 40.086 38.000 0.038 0.000 1.289 184 I HN 0.620 nan 8.210 nan 0.000 0.438 185 D N 5.025 125.488 120.400 0.105 0.000 2.787 185 D HA 0.733 5.373 4.640 0.000 0.000 0.246 185 D C -0.979 175.380 176.300 0.100 0.000 1.150 185 D CA -0.258 53.690 54.000 -0.088 0.000 0.864 185 D CB 2.288 42.837 40.800 -0.417 0.000 1.481 185 D HN 0.654 nan 8.370 nan 0.000 0.509 186 A N 2.286 125.117 122.820 0.019 0.000 2.429 186 A HA 0.625 4.945 4.320 0.000 0.000 0.289 186 A C -1.662 176.052 177.584 0.217 0.000 1.043 186 A CA -0.604 51.527 52.037 0.157 0.000 0.722 186 A CB 0.846 19.876 19.000 0.051 0.000 1.243 186 A HN 0.588 nan 8.150 nan 0.000 0.415 187 L N 2.000 123.477 121.223 0.425 0.000 2.325 187 L HA 0.595 4.935 4.340 0.000 0.000 0.281 187 L C -0.123 176.924 176.870 0.296 0.000 1.004 187 L CA -0.305 54.864 54.840 0.550 0.000 0.823 187 L CB 1.393 43.967 42.059 0.859 0.000 1.236 187 L HN 0.858 nan 8.230 nan 0.000 0.415 188 E N 5.272 125.609 120.200 0.229 0.000 2.174 188 E HA 0.495 4.845 4.350 0.000 0.000 0.282 188 E C -1.524 175.200 176.600 0.206 0.000 0.992 188 E CA -0.533 55.941 56.400 0.123 0.000 0.803 188 E CB 1.146 30.909 29.700 0.105 0.000 1.090 188 E HN 0.588 nan 8.360 nan 0.000 0.396 189 L N 3.534 124.862 121.223 0.176 0.000 2.341 189 L HA 0.525 4.865 4.340 0.000 0.000 0.267 189 L C -0.850 176.062 176.870 0.069 0.000 1.009 189 L CA -1.248 53.659 54.840 0.112 0.000 0.819 189 L CB 2.146 44.220 42.059 0.026 0.000 1.323 189 L HN 0.330 nan 8.230 nan 0.000 0.425 190 V N 2.954 122.852 119.914 -0.026 0.000 2.357 190 V HA 0.428 4.548 4.120 0.000 0.000 0.284 190 V C -0.184 175.739 176.094 -0.286 0.000 1.018 190 V CA -0.519 61.699 62.300 -0.137 0.000 0.841 190 V CB 1.852 33.595 31.823 -0.133 0.000 0.991 190 V HN 0.417 nan 8.190 nan 0.000 0.437 191 V N 4.755 124.338 119.914 -0.551 0.000 2.581 191 V HA 0.547 4.667 4.120 0.000 0.000 0.303 191 V C -0.101 175.696 176.094 -0.495 0.000 1.041 191 V CA -1.033 60.853 62.300 -0.691 0.000 0.907 191 V CB 2.010 33.118 31.823 -1.192 0.000 0.994 191 V HN 0.824 nan 8.190 nan 0.000 0.442 192 K N 2.649 122.904 120.400 -0.241 0.000 2.164 192 K HA 0.436 4.756 4.320 0.000 0.000 0.258 192 K C -0.083 176.484 176.600 -0.055 0.000 0.951 192 K CA -0.795 55.299 56.287 -0.322 0.000 0.844 192 K CB 1.387 33.671 32.500 -0.360 0.000 1.099 192 K HN 0.703 nan 8.250 nan 0.000 0.435 193 K N 1.994 122.358 120.400 -0.059 0.000 2.511 193 K HA -0.030 4.290 4.320 0.000 0.000 0.280 193 K C 0.420 177.044 176.600 0.040 0.000 1.008 193 K CA 1.577 57.902 56.287 0.064 0.000 1.050 193 K CB -0.010 32.484 32.500 -0.011 0.000 0.889 193 K HN 0.857 nan 8.250 nan 0.000 0.484 194 G N 3.712 112.569 108.800 0.094 0.000 2.231 194 G HA2 -0.257 3.703 3.960 0.000 0.000 0.206 194 G HA3 -0.257 3.703 3.960 0.000 0.000 0.206 194 G C -0.113 174.837 174.900 0.083 0.000 0.996 194 G CA -0.127 45.008 45.100 0.058 0.000 0.645 194 G HN 0.659 nan 8.290 nan 0.000 0.498 195 F N 2.795 122.759 119.950 0.023 0.000 2.607 195 F HA 0.532 5.059 4.527 0.000 0.000 0.374 195 F C 0.489 176.300 175.800 0.019 0.000 1.104 195 F CA 0.270 58.280 58.000 0.017 0.000 1.296 195 F CB 0.515 39.520 39.000 0.008 0.000 1.085 195 F HN 0.104 nan 8.300 nan 0.000 0.584 196 K N 5.302 125.059 120.400 -1.072 0.000 2.427 196 K HA 0.641 4.961 4.320 0.000 0.000 0.252 196 K C -0.845 175.096 176.600 -1.099 0.000 0.931 196 K CA -1.091 54.714 56.287 -0.803 0.000 0.793 196 K CB 1.848 34.134 32.500 -0.357 0.000 1.211 196 K HN 0.724 nan 8.250 nan 0.000 0.426 197 A N 3.998 126.424 122.820 -0.656 0.000 2.546 197 A HA 0.194 4.514 4.320 0.000 0.000 0.243 197 A C -1.969 175.488 177.584 -0.212 0.000 1.063 197 A CA -0.587 51.244 52.037 -0.342 0.000 0.757 197 A CB -0.737 18.281 19.000 0.030 0.000 0.991 197 A HN 0.446 nan 8.150 nan 0.000 0.503 198 P HA 0.000 nan 4.420 nan 0.000 0.216 198 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 198 P CB 0.000 31.772 31.700 0.119 0.000 0.726