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 1qri_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MAAGNAIDRS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.633 174.600 0.055 0.000 1.055 17 S CA 0.000 58.248 58.200 0.079 0.000 1.107 17 S CB 0.000 63.237 63.200 0.062 0.000 0.593 18 Q N 1.953 121.783 119.800 0.051 0.000 2.198 18 Q HA 0.178 nan 4.340 nan 0.000 0.209 18 Q C 1.018 177.025 176.000 0.011 0.000 0.848 18 Q CA -0.449 55.369 55.803 0.024 0.000 0.974 18 Q CB 0.620 29.369 28.738 0.018 0.000 1.115 18 Q HN 0.482 8.792 8.270 0.066 0.000 0.494 19 G N -0.067 108.742 108.800 0.015 0.000 2.779 19 G HA2 -0.401 nan 3.960 nan 0.000 0.230 19 G HA3 -0.401 nan 3.960 nan 0.000 0.230 19 G C 0.981 175.897 174.900 0.027 0.000 1.243 19 G CA 1.411 46.523 45.100 0.020 0.000 0.769 19 G HN 0.044 8.294 8.290 0.021 0.053 0.516 20 V N 4.139 124.067 119.914 0.022 0.000 2.439 20 V HA -0.355 nan 4.120 nan 0.000 0.253 20 V C 1.152 177.324 176.094 0.130 0.000 1.074 20 V CA 3.191 65.539 62.300 0.080 0.000 1.076 20 V CB -0.333 31.522 31.823 0.053 0.000 0.664 20 V HN -0.087 8.019 8.190 0.009 0.089 0.461 21 I N -5.743 114.802 120.570 -0.042 0.000 2.830 21 I HA -0.015 nan 4.170 nan 0.000 0.263 21 I C 2.096 178.292 176.117 0.131 0.000 1.230 21 I CA 2.255 63.541 61.300 -0.022 0.000 1.480 21 I CB -2.321 35.509 38.000 -0.283 0.000 1.095 21 I HN -0.182 7.941 8.210 -0.098 0.028 0.455 22 G N 1.317 110.170 108.800 0.088 0.000 2.408 22 G HA2 -0.264 nan 3.960 nan 0.000 0.217 22 G HA3 -0.264 nan 3.960 nan 0.000 0.217 22 G C 0.901 175.841 174.900 0.067 0.000 1.150 22 G CA 2.360 47.507 45.100 0.078 0.000 0.776 22 G HN 0.427 8.596 8.290 0.059 0.156 0.542 23 I N 2.287 122.902 120.570 0.075 0.000 2.233 23 I HA -0.346 nan 4.170 nan 0.000 0.243 23 I C 1.582 177.675 176.117 -0.039 0.000 1.093 23 I CA 2.393 63.700 61.300 0.010 0.000 1.380 23 I CB -0.022 37.963 38.000 -0.026 0.000 1.067 23 I HN -0.882 7.389 8.210 0.101 0.000 0.413 24 F N -1.015 118.834 119.950 -0.169 0.000 2.095 24 F HA -0.414 nan 4.527 nan 0.000 0.298 24 F C 2.253 177.756 175.800 -0.495 0.000 1.104 24 F CA 4.736 62.521 58.000 -0.359 0.000 1.232 24 F CB -0.740 37.964 39.000 -0.493 0.000 0.987 24 F HN -0.415 8.107 8.300 0.371 0.000 0.475 25 G N -2.436 106.254 108.800 -0.183 0.000 2.418 25 G HA2 -0.467 nan 3.960 nan 0.000 0.217 25 G HA3 -0.467 nan 3.960 nan 0.000 0.217 25 G C 0.529 175.402 174.900 -0.046 0.000 1.158 25 G CA 2.053 47.087 45.100 -0.111 0.000 0.771 25 G HN 0.006 8.195 8.290 0.009 0.106 0.545 26 D N 1.890 122.282 120.400 -0.014 0.000 2.264 26 D HA -0.226 nan 4.640 nan 0.000 0.208 26 D C 1.504 177.787 176.300 -0.029 0.000 0.966 26 D CA 2.348 56.337 54.000 -0.019 0.000 0.864 26 D CB 0.069 40.863 40.800 -0.009 0.000 0.933 26 D HN -0.590 7.781 8.370 0.002 0.000 0.499 27 Y N 0.710 120.936 120.300 -0.124 0.000 2.163 27 Y HA -0.452 nan 4.550 nan 0.000 0.288 27 Y C 0.549 176.460 175.900 0.019 0.000 1.136 27 Y CA 3.475 61.536 58.100 -0.065 0.000 1.147 27 Y CB 0.254 38.602 38.460 -0.187 0.000 0.987 27 Y HN -0.483 7.728 8.280 0.050 0.099 0.509 28 A N -2.900 119.868 122.820 -0.087 0.000 1.883 28 A HA -0.387 nan 4.320 nan 0.000 0.217 28 A C 1.834 179.351 177.584 -0.112 0.000 1.186 28 A CA 2.751 54.726 52.037 -0.104 0.000 0.624 28 A CB -0.608 18.347 19.000 -0.075 0.000 0.822 28 A HN -0.304 7.815 8.150 -0.052 0.000 0.444 29 K N -1.488 118.856 120.400 -0.093 0.000 2.097 29 K HA -0.259 nan 4.320 nan 0.000 0.206 29 K C 2.422 178.917 176.600 -0.174 0.000 1.049 29 K CA 2.671 58.905 56.287 -0.088 0.000 0.933 29 K CB 0.005 32.475 32.500 -0.051 0.000 0.717 29 K HN -0.269 7.936 8.250 -0.074 0.000 0.442 30 A N -2.948 119.704 122.820 -0.280 0.000 2.248 30 A HA -0.095 nan 4.320 nan 0.000 0.210 30 A C 0.515 177.600 177.584 -0.832 0.000 1.174 30 A CA 2.004 53.749 52.037 -0.488 0.000 0.750 30 A CB -0.399 18.290 19.000 -0.519 0.000 0.780 30 A HN -0.243 7.766 8.150 -0.235 0.000 0.478 31 H N -5.330 113.561 119.070 -0.298 0.000 3.398 31 H HA 0.145 nan 4.556 nan 0.000 0.260 31 H C -0.784 174.444 175.328 -0.167 0.000 1.189 31 H CA -0.350 55.535 56.048 -0.272 0.000 1.145 31 H CB 2.467 31.970 29.762 -0.431 0.000 1.599 31 H HN -0.558 7.340 8.280 -0.296 0.204 0.615 32 D N -1.187 119.173 120.400 -0.067 0.000 2.689 32 D HA -0.350 nan 4.640 nan 0.000 0.237 32 D C -0.751 175.541 176.300 -0.012 0.000 1.148 32 D CA 1.426 55.407 54.000 -0.031 0.000 0.656 32 D CB -0.834 39.950 40.800 -0.026 0.000 1.050 32 D HN -0.213 8.090 8.370 -0.111 0.000 0.426 33 L N -1.041 120.172 121.223 -0.016 0.000 2.500 33 L HA -0.056 nan 4.340 nan 0.000 0.272 33 L C -0.264 176.595 176.870 -0.018 0.000 1.149 33 L CA 0.079 54.910 54.840 -0.014 0.000 0.897 33 L CB -0.301 41.752 42.059 -0.010 0.000 1.178 33 L HN -0.779 7.435 8.230 -0.027 0.000 0.473 34 A N 5.473 128.284 122.820 -0.016 0.000 2.409 34 A HA -0.028 nan 4.320 nan 0.000 0.246 34 A C 0.678 178.226 177.584 -0.060 0.000 1.099 34 A CA 0.512 52.534 52.037 -0.024 0.000 0.789 34 A CB 0.609 19.610 19.000 0.001 0.000 1.053 34 A HN 0.098 8.243 8.150 -0.009 0.000 0.503 35 V N 0.062 119.913 119.914 -0.103 0.000 2.317 35 V HA -0.378 nan 4.120 nan 0.000 0.251 35 V C 1.703 177.764 176.094 -0.055 0.000 1.065 35 V CA 3.478 65.685 62.300 -0.155 0.000 1.049 35 V CB -0.261 31.453 31.823 -0.182 0.000 0.651 35 V HN 0.794 8.929 8.190 -0.091 0.000 0.450 36 G N -1.748 107.049 108.800 -0.005 0.000 2.418 36 G HA2 -0.353 nan 3.960 nan 0.000 0.217 36 G HA3 -0.353 nan 3.960 nan 0.000 0.217 36 G C 1.136 176.021 174.900 -0.025 0.000 1.158 36 G CA 2.462 47.593 45.100 0.050 0.000 0.771 36 G HN 0.458 8.744 8.290 -0.007 0.000 0.545 37 E N 0.971 121.147 120.200 -0.041 0.000 2.208 37 E HA -0.062 nan 4.350 nan 0.000 0.193 37 E C 2.712 179.294 176.600 -0.029 0.000 0.988 37 E CA 1.842 58.203 56.400 -0.065 0.000 0.828 37 E CB -0.519 29.159 29.700 -0.037 0.000 0.763 37 E HN -0.545 7.801 8.360 -0.024 0.000 0.478 38 V N 0.673 120.590 119.914 0.004 0.000 2.453 38 V HA -0.304 nan 4.120 nan 0.000 0.247 38 V C 2.044 178.213 176.094 0.126 0.000 1.048 38 V CA 4.373 66.728 62.300 0.092 0.000 1.049 38 V CB -0.967 30.890 31.823 0.057 0.000 0.672 38 V HN 0.153 8.226 8.190 -0.019 0.106 0.457 39 S N 0.075 115.807 115.700 0.052 0.000 2.383 39 S HA -0.362 nan 4.470 nan 0.000 0.227 39 S C 2.192 176.800 174.600 0.014 0.000 1.026 39 S CA 4.234 62.487 58.200 0.088 0.000 0.981 39 S CB -0.518 62.792 63.200 0.183 0.000 0.818 39 S HN 0.151 8.474 8.310 0.022 0.000 0.472 40 K N 2.643 122.903 120.400 -0.235 0.000 2.057 40 K HA -0.267 nan 4.320 nan 0.000 0.207 40 K C 2.385 178.939 176.600 -0.077 0.000 1.049 40 K CA 3.031 59.093 56.287 -0.374 0.000 0.931 40 K CB -0.181 32.011 32.500 -0.514 0.000 0.714 40 K HN -0.577 7.519 8.250 -0.257 0.000 0.440 41 L N -0.811 120.433 121.223 0.036 0.000 2.141 41 L HA -0.226 nan 4.340 nan 0.000 0.209 41 L C 1.508 178.560 176.870 0.303 0.000 1.094 41 L CA 2.871 57.812 54.840 0.167 0.000 0.763 41 L CB -0.267 41.895 42.059 0.170 0.000 0.908 41 L HN -0.337 7.834 8.230 0.015 0.068 0.437 42 V N 0.632 120.735 119.914 0.315 0.000 2.343 42 V HA -0.558 nan 4.120 nan 0.000 0.247 42 V C 1.797 177.940 176.094 0.081 0.000 1.051 42 V CA 4.889 67.341 62.300 0.254 0.000 1.036 42 V CB -1.111 30.781 31.823 0.114 0.000 0.654 42 V HN 0.353 8.511 8.190 0.257 0.187 0.451 43 K N -1.033 119.399 120.400 0.053 0.000 2.074 43 K HA -0.463 nan 4.320 nan 0.000 0.209 43 K C 1.715 178.301 176.600 -0.024 0.000 1.048 43 K CA 3.788 60.074 56.287 -0.001 0.000 0.926 43 K CB -0.362 32.200 32.500 0.103 0.000 0.713 43 K HN -0.193 8.106 8.250 0.082 0.000 0.444 44 K N -1.589 118.846 120.400 0.058 0.000 2.026 44 K HA -0.315 nan 4.320 nan 0.000 0.208 44 K C 2.244 178.865 176.600 0.036 0.000 1.048 44 K CA 3.107 59.459 56.287 0.109 0.000 0.929 44 K CB -0.076 32.554 32.500 0.217 0.000 0.713 44 K HN -0.709 7.518 8.250 0.080 0.071 0.439 45 A N -0.889 121.836 122.820 -0.159 0.000 1.902 45 A HA -0.248 nan 4.320 nan 0.000 0.217 45 A C 2.349 179.836 177.584 -0.162 0.000 1.181 45 A CA 3.004 54.694 52.037 -0.580 0.000 0.623 45 A CB -0.810 17.720 19.000 -0.783 0.000 0.818 45 A HN -0.247 7.884 8.150 -0.032 0.000 0.443 46 L N -2.414 118.740 121.223 -0.114 0.000 1.994 46 L HA -0.474 nan 4.340 nan 0.000 0.208 46 L C 2.372 179.123 176.870 -0.199 0.000 1.071 46 L CA 3.178 57.856 54.840 -0.271 0.000 0.745 46 L CB -0.403 41.060 42.059 -0.993 0.000 0.892 46 L HN 0.299 8.454 8.230 -0.124 0.000 0.431 47 S N -1.961 113.621 115.700 -0.197 0.000 2.442 47 S HA -0.356 nan 4.470 nan 0.000 0.236 47 S C 1.648 176.341 174.600 0.155 0.000 1.007 47 S CA 3.188 61.492 58.200 0.174 0.000 0.965 47 S CB -0.533 62.809 63.200 0.237 0.000 0.773 47 S HN -0.008 8.131 8.310 -0.286 0.000 0.504 48 N N 0.239 118.987 118.700 0.079 0.000 2.216 48 N HA -0.105 nan 4.740 nan 0.000 0.183 48 N C 1.141 176.672 175.510 0.035 0.000 1.017 48 N CA 2.421 55.514 53.050 0.071 0.000 0.861 48 N CB 0.885 39.421 38.487 0.082 0.000 0.986 48 N HN -0.336 7.968 8.380 0.032 0.095 0.428 49 E N -2.074 118.141 120.200 0.025 0.000 2.170 49 E HA -0.095 nan 4.350 nan 0.000 0.191 49 E C -0.028 176.408 176.600 -0.274 0.000 0.981 49 E CA 1.516 57.853 56.400 -0.105 0.000 0.830 49 E CB 1.087 30.759 29.700 -0.046 0.000 0.775 49 E HN -0.390 7.904 8.360 0.052 0.097 0.470 50 Y N -1.146 119.223 120.300 0.114 0.000 2.837 50 Y HA 0.405 nan 4.550 nan 0.000 0.356 50 Y C -1.452 174.559 175.900 0.185 0.000 1.035 50 Y CA -3.223 54.977 58.100 0.167 0.000 1.165 50 Y CB 0.030 38.661 38.460 0.284 0.000 1.147 50 Y HN 0.002 8.372 8.280 0.315 0.099 0.628 51 P HA -0.100 nan 4.420 nan 0.000 0.229 51 P C -0.310 177.061 177.300 0.118 0.000 1.160 51 P CA 1.381 64.569 63.100 0.146 0.000 0.777 51 P CB 0.003 31.749 31.700 0.078 0.000 0.814 52 Q N -3.215 116.645 119.800 0.100 0.000 2.360 52 Q HA 0.037 nan 4.340 nan 0.000 0.202 52 Q C -0.564 175.439 176.000 0.005 0.000 0.915 52 Q CA -0.291 55.535 55.803 0.038 0.000 0.943 52 Q CB -0.453 28.287 28.738 0.003 0.000 1.064 52 Q HN -0.027 8.277 8.270 0.120 0.038 0.511 53 L N 0.065 121.317 121.223 0.048 0.000 2.360 53 L HA 0.255 nan 4.340 nan 0.000 0.271 53 L C -0.522 176.232 176.870 -0.193 0.000 1.057 53 L CA -0.731 54.024 54.840 -0.141 0.000 0.803 53 L CB 1.498 43.428 42.059 -0.216 0.000 1.207 53 L HN -0.707 7.455 8.230 0.171 0.171 0.445 54 S N 2.201 117.667 115.700 -0.390 0.000 2.461 54 S HA 0.248 nan 4.470 nan 0.000 0.322 54 S C -1.556 172.883 174.600 -0.269 0.000 1.063 54 S CA -0.560 57.510 58.200 -0.217 0.000 1.120 54 S CB 0.359 63.450 63.200 -0.180 0.000 0.968 54 S HN 0.154 8.298 8.310 -0.477 -0.121 0.467 55 F N 4.702 124.788 119.950 0.227 0.000 2.403 55 F HA 0.564 nan 4.527 nan 0.000 0.326 55 F C -0.896 175.139 175.800 0.392 0.000 1.081 55 F CA -0.720 57.474 58.000 0.325 0.000 1.041 55 F CB 2.495 41.609 39.000 0.189 0.000 1.234 55 F HN 0.049 8.574 8.300 0.375 0.000 0.503 56 R N -1.847 118.959 120.500 0.510 0.000 2.764 56 R HA 0.332 nan 4.340 nan 0.000 0.270 56 R C -3.046 173.371 176.300 0.194 0.000 1.014 56 R CA -1.365 54.851 56.100 0.194 0.000 0.904 56 R CB 3.827 33.971 30.300 -0.260 0.000 1.236 56 R HN 0.404 8.923 8.270 0.584 0.100 0.466 57 Y N 1.459 121.763 120.300 0.006 0.000 2.331 57 Y HA 0.577 nan 4.550 nan 0.000 0.334 57 Y C -1.631 174.244 175.900 -0.043 0.000 0.960 57 Y CA -1.116 56.985 58.100 0.003 0.000 1.130 57 Y CB 1.819 40.293 38.460 0.023 0.000 1.164 57 Y HN 0.251 8.644 8.280 0.189 0.000 0.458 58 R N 6.568 126.751 120.500 -0.528 0.000 2.668 58 R HA 0.412 nan 4.340 nan 0.000 0.279 58 R C -0.465 175.403 176.300 -0.720 0.000 0.976 58 R CA -1.413 54.414 56.100 -0.456 0.000 0.978 58 R CB 2.939 33.072 30.300 -0.279 0.000 1.133 58 R HN 0.690 8.650 8.270 -0.516 0.000 0.484 59 D N -3.386 116.793 120.400 -0.368 0.000 2.398 59 D HA -0.034 nan 4.640 nan 0.000 0.210 59 D C -1.333 174.874 176.300 -0.156 0.000 1.094 59 D CA 0.054 53.904 54.000 -0.250 0.000 0.839 59 D CB 0.668 41.443 40.800 -0.042 0.000 0.963 59 D HN 0.320 8.557 8.370 -0.222 0.000 0.506 60 S N -3.080 112.527 115.700 -0.156 0.000 2.588 60 S HA 0.327 nan 4.470 nan 0.000 0.269 60 S C -1.910 172.612 174.600 -0.130 0.000 1.157 60 S CA -1.073 57.056 58.200 -0.119 0.000 0.824 60 S CB 2.874 66.025 63.200 -0.081 0.000 1.126 60 S HN -0.936 7.266 8.310 -0.180 0.000 0.464 61 I N -0.175 120.312 120.570 -0.138 0.000 2.582 61 I HA 0.364 nan 4.170 nan 0.000 0.292 61 I C -1.362 174.652 176.117 -0.172 0.000 1.066 61 I CA -1.005 60.183 61.300 -0.188 0.000 1.053 61 I CB 4.074 41.881 38.000 -0.321 0.000 1.241 61 I HN 0.377 8.513 8.210 -0.124 0.000 0.421 62 K N 5.161 125.469 120.400 -0.152 0.000 2.174 62 K HA 0.234 nan 4.320 nan 0.000 0.275 62 K C 1.045 177.567 176.600 -0.130 0.000 1.015 62 K CA -0.360 55.862 56.287 -0.109 0.000 0.933 62 K CB 0.760 33.218 32.500 -0.070 0.000 1.025 62 K HN -0.262 8.107 8.250 -0.148 -0.208 0.463 63 K N 4.264 124.611 120.400 -0.088 0.000 2.152 63 K HA -0.354 nan 4.320 nan 0.000 0.206 63 K C 2.030 178.596 176.600 -0.057 0.000 1.048 63 K CA 3.106 59.349 56.287 -0.073 0.000 0.933 63 K CB -0.404 32.079 32.500 -0.028 0.000 0.721 63 K HN 0.569 8.780 8.250 -0.065 0.000 0.447 64 T N -3.451 111.077 114.554 -0.043 0.000 2.699 64 T HA -0.300 nan 4.350 nan 0.000 0.268 64 T C 2.153 176.849 174.700 -0.007 0.000 1.036 64 T CA 4.039 66.126 62.100 -0.022 0.000 1.147 64 T CB -1.095 67.763 68.868 -0.016 0.000 0.862 64 T HN 0.327 8.536 8.240 -0.042 0.006 0.446 65 E N 2.003 122.184 120.200 -0.030 0.000 2.031 65 E HA -0.369 nan 4.350 nan 0.000 0.193 65 E C 2.164 178.810 176.600 0.076 0.000 0.994 65 E CA 2.899 59.313 56.400 0.024 0.000 0.800 65 E CB -0.399 29.271 29.700 -0.051 0.000 0.752 65 E HN -0.474 7.757 8.360 -0.064 0.091 0.447 66 I N -0.368 120.139 120.570 -0.105 0.000 2.163 66 I HA -0.597 nan 4.170 nan 0.000 0.243 66 I C 1.960 178.140 176.117 0.104 0.000 1.085 66 I CA 4.066 65.361 61.300 -0.008 0.000 1.347 66 I CB -0.410 37.507 38.000 -0.139 0.000 1.044 66 I HN -0.728 7.358 8.210 -0.207 0.000 0.408 67 N N -0.348 118.378 118.700 0.044 0.000 2.166 67 N HA -0.384 nan 4.740 nan 0.000 0.186 67 N C 2.164 177.712 175.510 0.063 0.000 1.019 67 N CA 3.826 56.904 53.050 0.047 0.000 0.856 67 N CB -0.329 38.168 38.487 0.017 0.000 0.993 67 N HN 0.153 8.536 8.380 0.005 0.000 0.426 68 E N 0.057 120.302 120.200 0.075 0.000 2.110 68 E HA -0.243 nan 4.350 nan 0.000 0.193 68 E C 2.531 179.191 176.600 0.100 0.000 0.988 68 E CA 2.610 59.057 56.400 0.079 0.000 0.804 68 E CB -0.384 29.365 29.700 0.082 0.000 0.745 68 E HN -0.029 8.187 8.360 0.068 0.185 0.458 69 A N 0.113 123.030 122.820 0.161 0.000 1.969 69 A HA -0.145 nan 4.320 nan 0.000 0.218 69 A C 1.991 179.635 177.584 0.101 0.000 1.169 69 A CA 2.814 54.940 52.037 0.147 0.000 0.635 69 A CB -0.581 18.570 19.000 0.251 0.000 0.810 69 A HN 0.143 8.419 8.150 0.211 0.000 0.445 70 L N -2.433 118.853 121.223 0.105 0.000 2.005 70 L HA -0.416 nan 4.340 nan 0.000 0.207 70 L C 2.058 178.956 176.870 0.046 0.000 1.072 70 L CA 2.895 57.778 54.840 0.072 0.000 0.744 70 L CB 0.029 42.128 42.059 0.067 0.000 0.895 70 L HN -0.108 8.104 8.230 0.126 0.093 0.433 71 K N -2.796 117.628 120.400 0.041 0.000 2.442 71 K HA -0.235 nan 4.320 nan 0.000 0.198 71 K C 1.605 178.218 176.600 0.023 0.000 1.042 71 K CA 2.339 58.643 56.287 0.027 0.000 0.958 71 K CB -0.700 31.813 32.500 0.021 0.000 0.766 71 K HN -0.123 8.155 8.250 0.048 0.000 0.474 72 K N -1.951 118.466 120.400 0.028 0.000 2.283 72 K HA -0.185 nan 4.320 nan 0.000 0.202 72 K C 1.067 177.675 176.600 0.013 0.000 1.048 72 K CA 2.269 58.567 56.287 0.018 0.000 0.948 72 K CB 0.243 32.755 32.500 0.020 0.000 0.742 72 K HN -0.526 7.720 8.250 0.039 0.027 0.458 73 I N -2.836 117.745 120.570 0.018 0.000 2.235 73 I HA -0.135 nan 4.170 nan 0.000 0.241 73 I C 0.463 176.588 176.117 0.012 0.000 1.085 73 I CA 1.641 62.950 61.300 0.015 0.000 1.378 73 I CB 0.394 38.406 38.000 0.020 0.000 1.076 73 I HN -0.469 7.616 8.210 0.026 0.141 0.415 74 D N -1.814 118.595 120.400 0.015 0.000 2.936 74 D HA 0.355 nan 4.640 nan 0.000 0.238 74 D C -1.839 174.468 176.300 0.012 0.000 1.248 74 D CA -2.551 51.456 54.000 0.012 0.000 0.903 74 D CB 2.940 43.747 40.800 0.012 0.000 1.544 74 D HN -0.669 7.712 8.370 0.019 0.000 0.543 75 P HA -0.172 nan 4.420 nan 0.000 0.219 75 P C -0.444 176.860 177.300 0.006 0.000 1.146 75 P CA 1.568 64.672 63.100 0.007 0.000 0.808 75 P CB 0.323 32.025 31.700 0.004 0.000 0.779 76 D N -4.518 115.887 120.400 0.007 0.000 2.349 76 D HA 0.013 nan 4.640 nan 0.000 0.215 76 D C 0.156 176.462 176.300 0.010 0.000 1.016 76 D CA 0.739 54.743 54.000 0.007 0.000 0.870 76 D CB 0.538 41.343 40.800 0.007 0.000 0.917 76 D HN -0.445 8.126 8.370 0.008 -0.197 0.524 77 L N -0.615 120.616 121.223 0.014 0.000 2.439 77 L HA 0.124 nan 4.340 nan 0.000 0.259 77 L C 1.068 177.950 176.870 0.019 0.000 1.129 77 L CA 0.012 54.864 54.840 0.019 0.000 0.803 77 L CB 0.807 42.880 42.059 0.023 0.000 1.161 77 L HN -0.086 7.973 8.230 0.013 0.179 0.462 78 G N -1.142 107.672 108.800 0.024 0.000 2.203 78 G HA2 -0.386 nan 3.960 nan 0.000 0.263 78 G HA3 -0.386 nan 3.960 nan 0.000 0.263 78 G C 0.656 175.560 174.900 0.006 0.000 1.012 78 G CA 0.922 46.035 45.100 0.023 0.000 0.749 78 G HN 0.439 8.745 8.290 0.027 0.000 0.512 79 G N -2.379 106.420 108.800 -0.002 0.000 3.448 79 G HA2 0.019 nan 3.960 nan 0.000 0.261 79 G HA3 0.019 nan 3.960 nan 0.000 0.261 79 G C -1.418 173.449 174.900 -0.055 0.000 1.173 79 G CA -0.157 44.929 45.100 -0.024 0.000 0.835 79 G HN 0.250 8.514 8.290 0.005 0.030 0.534 80 T N -2.048 112.474 114.554 -0.053 0.000 2.861 80 T HA 0.250 nan 4.350 nan 0.000 0.287 80 T C -1.582 173.038 174.700 -0.133 0.000 1.003 80 T CA -1.051 60.976 62.100 -0.121 0.000 0.977 80 T CB 1.562 70.422 68.868 -0.014 0.000 0.996 80 T HN -0.736 7.411 8.240 -0.021 0.081 0.448 81 L N 2.502 123.538 121.223 -0.311 0.000 2.549 81 L HA 0.408 nan 4.340 nan 0.000 0.259 81 L C -1.079 175.539 176.870 -0.421 0.000 0.934 81 L CA 0.322 55.042 54.840 -0.201 0.000 0.865 81 L CB 2.554 44.548 42.059 -0.109 0.000 1.352 81 L HN 0.302 8.236 8.230 -0.493 0.000 0.410 82 F N 2.038 121.985 119.950 -0.004 0.000 2.619 82 F HA 0.131 nan 4.527 nan 0.000 0.281 82 F C 0.427 176.224 175.800 -0.004 0.000 1.065 82 F CA 0.558 58.556 58.000 -0.003 0.000 1.304 82 F CB 0.747 39.745 39.000 -0.003 0.000 1.059 82 F HN 0.298 8.734 8.300 0.228 0.000 0.648 83 V N 1.085 121.102 119.914 0.171 0.000 2.347 83 V HA 0.227 nan 4.120 nan 0.000 0.280 83 V C 0.371 176.490 176.094 0.041 0.000 1.021 83 V CA -0.634 61.718 62.300 0.086 0.000 0.847 83 V CB 1.083 32.950 31.823 0.073 0.000 0.990 83 V HN -0.234 8.080 8.190 0.207 0.000 0.444 84 S N 6.791 122.503 115.700 0.020 0.000 2.348 84 S HA -0.251 nan 4.470 nan 0.000 0.221 84 S C -0.560 174.039 174.600 -0.002 0.000 1.033 84 S CA 2.990 61.190 58.200 0.000 0.000 1.010 84 S CB 0.096 63.294 63.200 -0.004 0.000 0.891 84 S HN 0.547 8.871 8.310 0.024 0.000 0.442 85 N N -2.576 116.124 118.700 0.001 0.000 2.714 85 N HA 0.059 nan 4.740 nan 0.000 0.298 85 N C -1.065 174.443 175.510 -0.004 0.000 1.298 85 N CA -1.013 52.033 53.050 -0.005 0.000 1.007 85 N CB -0.986 37.497 38.487 -0.006 0.000 1.318 85 N HN -0.296 8.087 8.380 0.005 0.000 0.516 86 S N 1.016 116.717 115.700 0.002 0.000 2.580 86 S HA 0.130 nan 4.470 nan 0.000 0.274 86 S C -0.821 173.769 174.600 -0.017 0.000 1.329 86 S CA 0.612 58.813 58.200 0.003 0.000 1.036 86 S CB 1.268 64.482 63.200 0.023 0.000 0.919 86 S HN -0.474 7.747 8.310 0.005 0.093 0.515 87 S N -0.637 115.050 115.700 -0.022 0.000 2.625 87 S HA 0.886 nan 4.470 nan 0.000 0.271 87 S C -1.244 173.332 174.600 -0.039 0.000 1.161 87 S CA -1.167 57.007 58.200 -0.044 0.000 0.820 87 S CB 3.276 66.447 63.200 -0.049 0.000 1.137 87 S HN -0.079 8.224 8.310 -0.012 0.000 0.470 88 I N -5.292 115.244 120.570 -0.058 0.000 2.603 88 I HA 0.525 nan 4.170 nan 0.000 0.300 88 I C -1.690 174.399 176.117 -0.046 0.000 1.017 88 I CA -1.703 59.574 61.300 -0.039 0.000 1.098 88 I CB 3.159 41.140 38.000 -0.032 0.000 1.279 88 I HN 0.638 8.797 8.210 -0.086 0.000 0.437 89 K N 5.440 125.825 120.400 -0.025 0.000 2.827 89 K HA 0.333 nan 4.320 nan 0.000 0.186 89 K C -2.607 173.982 176.600 -0.020 0.000 1.093 89 K CA -3.204 53.065 56.287 -0.031 0.000 0.993 89 K CB 1.085 33.574 32.500 -0.019 0.000 1.199 89 K HN 0.385 8.630 8.250 -0.009 0.000 0.598 90 P HA -0.050 nan 4.420 nan 0.000 0.263 90 P C 0.136 177.418 177.300 -0.030 0.000 1.195 90 P CA -0.291 62.788 63.100 -0.035 0.000 0.762 90 P CB 0.614 32.260 31.700 -0.091 0.000 0.799 91 D N 3.259 123.655 120.400 -0.006 0.000 2.392 91 D HA -0.262 nan 4.640 nan 0.000 0.228 91 D C 0.861 177.174 176.300 0.021 0.000 1.003 91 D CA 1.439 55.447 54.000 0.015 0.000 0.917 91 D CB -0.718 40.099 40.800 0.028 0.000 0.890 91 D HN 0.176 8.692 8.370 0.001 -0.146 0.532 92 G N -3.682 105.117 108.800 -0.002 0.000 3.519 92 G HA2 0.142 nan 3.960 nan 0.000 0.269 92 G HA3 0.142 nan 3.960 nan 0.000 0.269 92 G C -0.153 174.797 174.900 0.084 0.000 1.028 92 G CA -1.115 44.005 45.100 0.033 0.000 0.809 92 G HN -0.742 7.454 8.290 -0.038 0.072 0.521 93 G N 1.093 109.884 108.800 -0.015 0.000 2.804 93 G HA2 -0.395 nan 3.960 nan 0.000 0.230 93 G HA3 -0.395 nan 3.960 nan 0.000 0.230 93 G C -2.191 172.559 174.900 -0.249 0.000 1.386 93 G CA -0.080 44.883 45.100 -0.228 0.000 0.875 93 G HN -0.094 8.006 8.290 -0.028 0.173 0.557 94 I N -0.926 119.394 120.570 -0.417 0.000 2.418 94 I HA 0.426 nan 4.170 nan 0.000 0.287 94 I C -1.051 174.980 176.117 -0.142 0.000 1.008 94 I CA -0.775 60.401 61.300 -0.207 0.000 1.104 94 I CB 2.086 40.005 38.000 -0.135 0.000 1.264 94 I HN 0.177 7.836 8.210 -0.741 0.107 0.438 95 V N 8.180 128.117 119.914 0.038 0.000 2.407 95 V HA 0.422 nan 4.120 nan 0.000 0.278 95 V C -1.134 175.074 176.094 0.191 0.000 1.037 95 V CA -0.919 61.478 62.300 0.162 0.000 0.900 95 V CB 0.151 32.090 31.823 0.195 0.000 0.983 95 V HN 0.690 8.896 8.190 0.026 0.000 0.459 96 E N 6.531 126.893 120.200 0.270 0.000 2.339 96 E HA 0.811 nan 4.350 nan 0.000 0.262 96 E C -2.290 174.599 176.600 0.482 0.000 0.934 96 E CA -1.917 54.699 56.400 0.360 0.000 0.802 96 E CB 4.547 34.484 29.700 0.395 0.000 1.275 96 E HN 0.676 9.088 8.360 0.265 0.107 0.427 97 V N -0.612 119.470 119.914 0.281 0.000 2.914 97 V HA 0.613 nan 4.120 nan 0.000 0.314 97 V C -2.414 173.422 176.094 -0.430 0.000 1.084 97 V CA -2.654 59.532 62.300 -0.189 0.000 0.963 97 V CB 4.117 35.668 31.823 -0.454 0.000 1.025 97 V HN 0.396 8.627 8.190 0.245 0.106 0.432 98 K N 4.864 124.717 120.400 -0.911 0.000 2.234 98 K HA 0.525 nan 4.320 nan 0.000 0.277 98 K C -0.968 175.266 176.600 -0.611 0.000 1.038 98 K CA -1.274 54.346 56.287 -1.110 0.000 0.888 98 K CB 1.537 33.175 32.500 -1.438 0.000 1.091 98 K HN 0.469 8.100 8.250 -0.869 0.098 0.467 99 D N 6.041 126.177 120.400 -0.440 0.000 2.478 99 D HA 0.105 nan 4.640 nan 0.000 0.269 99 D C 1.009 177.106 176.300 -0.338 0.000 1.232 99 D CA -1.482 52.334 54.000 -0.307 0.000 1.059 99 D CB 1.093 41.798 40.800 -0.157 0.000 1.104 99 D HN 0.515 8.624 8.370 -0.435 0.000 0.566 100 D N -1.349 118.792 120.400 -0.430 0.000 2.351 100 D HA -0.182 nan 4.640 nan 0.000 0.216 100 D C 0.440 176.374 176.300 -0.610 0.000 0.968 100 D CA 2.477 56.146 54.000 -0.552 0.000 0.899 100 D CB 0.053 40.455 40.800 -0.664 0.000 0.907 100 D HN 0.255 8.384 8.370 -0.402 0.000 0.514 101 Y N -3.549 116.689 120.300 -0.103 0.000 2.607 101 Y HA 0.130 nan 4.550 nan 0.000 0.266 101 Y C 0.512 176.353 175.900 -0.098 0.000 1.178 101 Y CA -1.239 56.813 58.100 -0.080 0.000 1.226 101 Y CB -0.126 38.300 38.460 -0.057 0.000 1.144 101 Y HN -0.876 7.318 8.280 -0.350 -0.124 0.528 102 G N -0.176 108.572 108.800 -0.087 0.000 2.245 102 G HA2 -0.406 nan 3.960 nan 0.000 0.264 102 G HA3 -0.406 nan 3.960 nan 0.000 0.264 102 G C 0.170 174.965 174.900 -0.175 0.000 0.985 102 G CA 0.310 45.328 45.100 -0.136 0.000 0.625 102 G HN -0.002 8.107 8.290 -0.178 0.074 0.536 103 E N 0.434 120.582 120.200 -0.086 0.000 2.373 103 E HA 0.014 nan 4.350 nan 0.000 0.267 103 E C -0.653 175.834 176.600 -0.188 0.000 1.032 103 E CA -0.777 55.598 56.400 -0.041 0.000 0.889 103 E CB 0.930 30.656 29.700 0.044 0.000 0.984 103 E HN -0.515 7.800 8.360 0.006 0.049 0.425 104 W N 0.445 121.749 121.300 0.006 0.000 2.338 104 W HA 0.282 nan 4.660 nan 0.000 0.307 104 W C -0.089 176.419 176.519 -0.017 0.000 1.167 104 W CA -0.426 56.915 57.345 -0.007 0.000 1.208 104 W CB 0.874 30.342 29.460 0.014 0.000 1.228 104 W HN 0.071 8.435 8.180 0.308 0.000 0.499 105 R N 2.663 123.260 120.500 0.162 0.000 2.360 105 R HA 0.330 nan 4.340 nan 0.000 0.318 105 R C -1.525 174.873 176.300 0.163 0.000 0.950 105 R CA -1.923 54.244 56.100 0.112 0.000 0.837 105 R CB 0.832 31.167 30.300 0.058 0.000 1.165 105 R HN 1.034 9.371 8.270 0.112 0.000 0.458 106 V N 5.270 125.267 119.914 0.140 0.000 2.540 106 V HA 0.038 nan 4.120 nan 0.000 0.297 106 V C -0.286 175.929 176.094 0.203 0.000 1.024 106 V CA 1.541 63.931 62.300 0.149 0.000 1.105 106 V CB 0.190 32.074 31.823 0.101 0.000 0.938 106 V HN 0.466 8.697 8.190 0.069 0.000 0.482 107 V N 3.415 123.433 119.914 0.173 0.000 3.605 107 V HA 0.506 nan 4.120 nan 0.000 0.284 107 V C -1.543 174.596 176.094 0.075 0.000 1.386 107 V CA -0.439 61.954 62.300 0.155 0.000 1.053 107 V CB 1.278 33.172 31.823 0.118 0.000 0.857 107 V HN 0.889 9.178 8.190 0.166 0.000 0.436 108 L N -1.077 120.170 121.223 0.040 0.000 2.588 108 L HA 0.361 nan 4.340 nan 0.000 0.263 108 L C -2.825 173.991 176.870 -0.090 0.000 0.935 108 L CA 0.575 55.395 54.840 -0.034 0.000 0.891 108 L CB 3.384 45.431 42.059 -0.018 0.000 1.318 108 L HN -0.621 7.648 8.230 0.066 0.000 0.409 109 V N 6.389 126.173 119.914 -0.217 0.000 2.531 109 V HA 0.765 nan 4.120 nan 0.000 0.301 109 V C -2.276 173.510 176.094 -0.514 0.000 1.034 109 V CA -1.702 60.382 62.300 -0.360 0.000 0.865 109 V CB 2.826 34.363 31.823 -0.477 0.000 0.995 109 V HN 0.841 8.886 8.190 -0.242 0.000 0.424 110 A N 6.564 129.164 122.820 -0.365 0.000 2.435 110 A HA 1.007 nan 4.320 nan 0.000 0.304 110 A C -2.953 174.505 177.584 -0.211 0.000 1.064 110 A CA -1.829 50.051 52.037 -0.262 0.000 0.727 110 A CB 3.441 22.401 19.000 -0.068 0.000 1.284 110 A HN 0.014 8.005 8.150 -0.264 0.000 0.415 111 E N -0.042 120.084 120.200 -0.123 0.000 2.383 111 E HA 0.471 nan 4.350 nan 0.000 0.275 111 E C -2.547 174.059 176.600 0.010 0.000 0.918 111 E CA -1.313 55.058 56.400 -0.048 0.000 0.764 111 E CB 4.791 34.484 29.700 -0.011 0.000 1.252 111 E HN 0.375 8.684 8.360 -0.084 0.000 0.449 112 A N 3.803 126.607 122.820 -0.028 0.000 2.357 112 A HA 0.675 nan 4.320 nan 0.000 0.295 112 A C -1.731 175.739 177.584 -0.189 0.000 1.121 112 A CA -0.942 51.041 52.037 -0.091 0.000 0.742 112 A CB 1.711 20.644 19.000 -0.111 0.000 1.181 112 A HN 0.052 8.582 8.150 -0.022 -0.394 0.454 113 K N 3.534 123.763 120.400 -0.285 0.000 2.267 113 K HA 0.433 nan 4.320 nan 0.000 0.246 113 K C -1.466 174.866 176.600 -0.447 0.000 0.954 113 K CA -2.245 53.882 56.287 -0.266 0.000 0.824 113 K CB 3.250 35.668 32.500 -0.137 0.000 1.167 113 K HN 0.503 8.604 8.250 -0.249 0.000 0.431 114 H N -0.563 118.605 119.070 0.163 0.000 2.679 114 H HA 0.483 nan 4.556 nan 0.000 0.360 114 H C -1.244 174.274 175.328 0.318 0.000 1.105 114 H CA -0.733 55.464 56.048 0.248 0.000 1.196 114 H CB 2.971 32.838 29.762 0.175 0.000 1.636 114 H HN 0.137 8.487 8.280 0.117 0.000 0.531 115 Q N 2.610 122.733 119.800 0.538 0.000 2.386 115 Q HA 0.229 nan 4.340 nan 0.000 0.274 115 Q C -1.385 174.680 176.000 0.108 0.000 1.011 115 Q CA -0.443 55.540 55.803 0.301 0.000 0.867 115 Q CB 4.750 33.660 28.738 0.288 0.000 1.409 115 Q HN 0.806 9.468 8.270 0.654 0.000 0.395 116 G N 3.498 112.327 108.800 0.048 0.000 2.929 116 G HA2 -0.258 nan 3.960 nan 0.000 0.335 116 G HA3 -0.258 nan 3.960 nan 0.000 0.335 116 G C -0.822 174.102 174.900 0.040 0.000 1.054 116 G CA -0.178 44.922 45.100 0.001 0.000 1.067 116 G HN 0.343 8.673 8.290 0.066 0.000 0.472 117 K N 2.215 122.636 120.400 0.036 0.000 2.520 117 K HA 0.045 nan 4.320 nan 0.000 0.205 117 K C -0.397 176.216 176.600 0.022 0.000 1.035 117 K CA -0.028 56.280 56.287 0.035 0.000 1.188 117 K CB -0.458 32.061 32.500 0.031 0.000 0.894 117 K HN 0.124 8.391 8.250 0.028 0.000 0.497 118 D N 2.080 122.489 120.400 0.015 0.000 2.104 118 D HA -0.244 nan 4.640 nan 0.000 0.194 118 D C 1.574 177.882 176.300 0.012 0.000 0.994 118 D CA 3.798 57.803 54.000 0.008 0.000 0.830 118 D CB -0.298 40.502 40.800 -0.000 0.000 0.959 118 D HN -0.600 7.672 8.370 0.012 0.106 0.452 119 I N -2.011 118.570 120.570 0.018 0.000 2.567 119 I HA -0.399 nan 4.170 nan 0.000 0.257 119 I C 2.042 178.169 176.117 0.016 0.000 1.184 119 I CA 2.978 64.290 61.300 0.019 0.000 1.451 119 I CB -0.220 37.795 38.000 0.026 0.000 1.089 119 I HN -0.121 8.102 8.210 0.023 0.000 0.441 120 I N 0.660 121.240 120.570 0.018 0.000 2.163 120 I HA -0.552 nan 4.170 nan 0.000 0.240 120 I C 1.432 177.555 176.117 0.010 0.000 1.081 120 I CA 4.003 65.311 61.300 0.013 0.000 1.353 120 I CB -0.376 37.632 38.000 0.014 0.000 1.054 120 I HN -0.560 7.542 8.210 0.021 0.121 0.407 121 N N 0.338 119.044 118.700 0.009 0.000 2.104 121 N HA -0.298 nan 4.740 nan 0.000 0.190 121 N C 2.718 178.231 175.510 0.006 0.000 1.024 121 N CA 3.150 56.205 53.050 0.007 0.000 0.853 121 N CB -0.355 38.136 38.487 0.006 0.000 1.008 121 N HN -0.646 7.740 8.380 0.011 0.000 0.424 122 I N -1.899 118.675 120.570 0.006 0.000 2.617 122 I HA -0.263 nan 4.170 nan 0.000 0.256 122 I C 1.198 177.318 176.117 0.005 0.000 1.167 122 I CA 0.701 62.004 61.300 0.006 0.000 1.469 122 I CB -1.081 36.923 38.000 0.006 0.000 1.098 122 I HN 0.176 8.390 8.210 0.008 0.000 0.436 123 R N -1.202 119.302 120.500 0.006 0.000 2.081 123 R HA -0.183 nan 4.340 nan 0.000 0.235 123 R C 0.275 176.578 176.300 0.004 0.000 1.131 123 R CA 2.061 58.164 56.100 0.005 0.000 0.960 123 R CB 0.452 30.756 30.300 0.006 0.000 0.856 123 R HN -0.290 7.984 8.270 0.008 0.000 0.436 124 N N -3.096 115.606 118.700 0.004 0.000 2.562 124 N HA 0.098 nan 4.740 nan 0.000 0.299 124 N C -0.184 175.328 175.510 0.003 0.000 1.344 124 N CA -0.318 52.734 53.050 0.003 0.000 0.914 124 N CB 1.036 39.525 38.487 0.003 0.000 1.101 124 N HN -0.243 8.140 8.380 0.005 0.000 0.527 125 G N -3.561 105.240 108.800 0.002 0.000 3.596 125 G HA2 0.104 nan 3.960 nan 0.000 0.274 125 G HA3 0.104 nan 3.960 nan 0.000 0.274 125 G C -1.370 173.531 174.900 0.002 0.000 1.007 125 G CA -0.415 44.687 45.100 0.002 0.000 0.825 125 G HN 0.060 8.351 8.290 0.002 0.000 0.508 126 L N 1.510 122.735 121.223 0.003 0.000 2.385 126 L HA 0.004 nan 4.340 nan 0.000 0.281 126 L C -1.057 175.815 176.870 0.002 0.000 1.106 126 L CA 0.183 55.025 54.840 0.003 0.000 0.856 126 L CB 0.368 42.429 42.059 0.003 0.000 1.186 126 L HN -0.799 7.433 8.230 0.003 0.000 0.453 127 L N 6.939 128.163 121.223 0.002 0.000 2.315 127 L HA 0.153 nan 4.340 nan 0.000 0.283 127 L C -0.284 176.587 176.870 0.001 0.000 1.089 127 L CA -0.323 54.517 54.840 0.001 0.000 0.833 127 L CB -0.116 41.943 42.059 0.001 0.000 1.170 127 L HN -0.094 8.137 8.230 0.002 0.000 0.442 128 V N -0.967 118.948 119.914 0.001 0.000 3.871 128 V HA 0.540 nan 4.120 nan 0.000 0.274 128 V C -0.969 175.125 176.094 0.000 0.000 1.104 128 V CA -2.865 59.436 62.300 0.001 0.000 0.852 128 V CB 1.190 33.014 31.823 0.002 0.000 1.222 128 V HN 0.606 8.797 8.190 0.001 0.000 0.420 129 G N -3.161 105.639 108.800 0.000 0.000 2.746 129 G HA2 -0.391 nan 3.960 nan 0.000 0.685 129 G HA3 -0.391 nan 3.960 nan 0.000 0.685 129 G C 0.527 175.427 174.900 -0.000 0.000 1.350 129 G CA -0.136 44.964 45.100 -0.001 0.000 0.837 129 G HN -0.190 8.100 8.290 0.001 0.000 0.564 130 K N 1.462 121.861 120.400 -0.001 0.000 2.218 130 K HA -0.332 nan 4.320 nan 0.000 0.205 130 K C 0.888 177.488 176.600 -0.000 0.000 1.046 130 K CA 2.374 58.660 56.287 -0.000 0.000 0.933 130 K CB 0.224 32.724 32.500 -0.001 0.000 0.728 130 K HN 0.119 8.496 8.250 -0.001 -0.128 0.454 131 R N -4.537 115.963 120.500 -0.000 0.000 2.734 131 R HA 0.276 nan 4.340 nan 0.000 0.395 131 R C 0.091 176.391 176.300 -0.000 0.000 1.096 131 R CA -0.890 55.210 56.100 -0.000 0.000 1.071 131 R CB -1.017 29.282 30.300 -0.001 0.000 1.348 131 R HN -0.570 7.869 8.270 -0.001 -0.170 0.600 132 G N 2.096 110.896 108.800 0.000 0.000 2.341 132 G HA2 -0.404 nan 3.960 nan 0.000 0.292 132 G HA3 -0.404 nan 3.960 nan 0.000 0.292 132 G C -0.712 174.188 174.900 0.000 0.000 1.021 132 G CA 1.266 46.367 45.100 0.000 0.000 0.905 132 G HN 0.144 8.435 8.290 0.000 0.000 0.508 133 D N -3.364 117.036 120.400 -0.000 0.000 2.470 133 D HA -0.018 nan 4.640 nan 0.000 0.238 133 D C 0.215 176.515 176.300 -0.001 0.000 1.054 133 D CA 0.555 54.555 54.000 -0.001 0.000 0.896 133 D CB 1.420 42.219 40.800 -0.001 0.000 1.118 133 D HN -0.005 8.365 8.370 -0.001 0.000 0.497 134 Q N 0.959 120.759 119.800 -0.001 0.000 2.259 134 Q HA 0.114 nan 4.340 nan 0.000 0.246 134 Q C 0.202 176.201 176.000 -0.001 0.000 0.920 134 Q CA -0.036 55.766 55.803 -0.002 0.000 0.895 134 Q CB 1.530 30.266 28.738 -0.003 0.000 1.220 134 Q HN -0.102 8.071 8.270 -0.001 0.097 0.439 135 D N 0.964 121.363 120.400 -0.002 0.000 2.162 135 D HA -0.178 nan 4.640 nan 0.000 0.203 135 D C -0.426 175.873 176.300 -0.002 0.000 0.967 135 D CA 2.484 56.484 54.000 -0.001 0.000 0.840 135 D CB 0.424 41.223 40.800 -0.001 0.000 0.972 135 D HN 0.282 8.651 8.370 -0.002 0.000 0.482 136 L N -3.379 117.842 121.223 -0.004 0.000 2.334 136 L HA 0.148 nan 4.340 nan 0.000 0.270 136 L C -1.475 175.390 176.870 -0.008 0.000 1.018 136 L CA -1.794 53.042 54.840 -0.007 0.000 0.811 136 L CB 1.508 43.561 42.059 -0.010 0.000 1.271 136 L HN -0.866 7.361 8.230 -0.005 0.000 0.443 137 M N 1.290 120.883 119.600 -0.010 0.000 2.294 137 M HA 0.144 nan 4.480 nan 0.000 0.335 137 M C -1.405 174.885 176.300 -0.016 0.000 1.079 137 M CA -1.422 53.872 55.300 -0.010 0.000 0.982 137 M CB 2.595 35.191 32.600 -0.006 0.000 1.651 137 M HN -0.199 8.304 8.290 -0.012 -0.220 0.437 138 A N 5.672 128.483 122.820 -0.015 0.000 2.515 138 A HA -0.049 nan 4.320 nan 0.000 0.263 138 A C -0.057 177.514 177.584 -0.021 0.000 1.096 138 A CA 0.136 52.162 52.037 -0.019 0.000 0.769 138 A CB -0.173 18.819 19.000 -0.014 0.000 1.040 138 A HN 0.122 8.265 8.150 -0.011 0.000 0.505 139 A N 5.396 128.195 122.820 -0.034 0.000 2.488 139 A HA 0.059 nan 4.320 nan 0.000 0.249 139 A C -0.547 177.023 177.584 -0.023 0.000 1.083 139 A CA 0.138 52.150 52.037 -0.042 0.000 0.768 139 A CB 0.587 19.539 19.000 -0.079 0.000 1.017 139 A HN 0.093 8.220 8.150 -0.039 0.000 0.496 140 G N 0.192 108.987 108.800 -0.008 0.000 2.537 140 G HA2 0.051 nan 3.960 nan 0.000 0.297 140 G HA3 0.051 nan 3.960 nan 0.000 0.297 140 G C -1.080 173.835 174.900 0.024 0.000 1.310 140 G CA -1.215 43.891 45.100 0.010 0.000 1.027 140 G HN 0.500 8.785 8.290 -0.009 0.000 0.505 141 N N -4.409 114.311 118.700 0.033 0.000 2.214 141 N HA 0.047 nan 4.740 nan 0.000 0.214 141 N C 1.089 176.639 175.510 0.067 0.000 1.132 141 N CA -0.589 52.489 53.050 0.046 0.000 0.856 141 N CB -0.251 38.252 38.487 0.027 0.000 1.020 141 N HN 0.079 8.476 8.380 0.027 0.000 0.509 142 A N 1.655 124.520 122.820 0.075 0.000 1.986 142 A HA -0.232 nan 4.320 nan 0.000 0.220 142 A C 2.087 179.740 177.584 0.115 0.000 1.171 142 A CA 2.657 54.746 52.037 0.086 0.000 0.640 142 A CB -0.857 18.197 19.000 0.089 0.000 0.811 142 A HN 0.132 8.255 8.150 0.066 0.066 0.451 143 I N -2.426 118.238 120.570 0.156 0.000 2.850 143 I HA -0.356 nan 4.170 nan 0.000 0.266 143 I C 0.688 176.909 176.117 0.172 0.000 1.257 143 I CA 1.006 62.421 61.300 0.192 0.000 1.465 143 I CB -0.079 38.118 38.000 0.328 0.000 1.091 143 I HN -0.162 8.337 8.210 0.160 -0.194 0.467 144 D N 0.424 120.911 120.400 0.145 0.000 2.218 144 D HA -0.225 nan 4.640 nan 0.000 0.204 144 D C 2.660 179.059 176.300 0.164 0.000 0.976 144 D CA 3.042 57.130 54.000 0.146 0.000 0.853 144 D CB -0.812 40.018 40.800 0.050 0.000 0.939 144 D HN 0.085 8.360 8.370 0.118 0.166 0.481 145 R N -0.179 120.390 120.500 0.114 0.000 2.127 145 R HA -0.324 nan 4.340 nan 0.000 0.238 145 R C 2.214 178.570 176.300 0.093 0.000 1.134 145 R CA 3.014 59.169 56.100 0.091 0.000 0.975 145 R CB -0.250 30.092 30.300 0.070 0.000 0.865 145 R HN -0.478 7.828 8.270 0.103 0.026 0.447 146 S N -0.813 114.938 115.700 0.086 0.000 2.493 146 S HA -0.261 nan 4.470 nan 0.000 0.243 146 S C 1.382 175.924 174.600 -0.096 0.000 0.991 146 S CA 3.331 61.533 58.200 0.003 0.000 0.957 146 S CB -0.647 62.528 63.200 -0.042 0.000 0.756 146 S HN -0.316 8.028 8.310 0.111 0.034 0.521 147 H N 1.074 120.124 119.070 -0.035 0.000 2.502 147 H HA -0.076 nan 4.556 nan 0.000 0.283 147 H C 1.593 176.886 175.328 -0.059 0.000 1.015 147 H CA 2.974 58.982 56.048 -0.067 0.000 1.298 147 H CB 0.166 29.891 29.762 -0.061 0.000 1.411 147 H HN -0.607 7.738 8.280 0.226 0.070 0.556 148 K N 0.295 120.735 120.400 0.068 0.000 1.985 148 K HA -0.405 nan 4.320 nan 0.000 0.210 148 K C 2.055 178.666 176.600 0.019 0.000 1.047 148 K CA 3.868 60.178 56.287 0.039 0.000 0.932 148 K CB -0.154 32.369 32.500 0.039 0.000 0.716 148 K HN 0.169 8.336 8.250 0.085 0.134 0.439 149 N N -1.017 117.698 118.700 0.026 0.000 2.104 149 N HA -0.254 nan 4.740 nan 0.000 0.190 149 N C 2.454 177.973 175.510 0.014 0.000 1.024 149 N CA 3.193 56.283 53.050 0.067 0.000 0.853 149 N CB -0.510 38.068 38.487 0.151 0.000 1.008 149 N HN -0.317 8.082 8.380 0.033 0.000 0.424 150 I N -0.404 120.046 120.570 -0.201 0.000 2.264 150 I HA -0.551 nan 4.170 nan 0.000 0.248 150 I C 1.745 177.818 176.117 -0.073 0.000 1.111 150 I CA 4.156 65.225 61.300 -0.385 0.000 1.382 150 I CB -0.290 37.421 38.000 -0.482 0.000 1.060 150 I HN -0.746 7.353 8.210 -0.185 0.000 0.418 151 S N 0.053 115.723 115.700 -0.050 0.000 2.368 151 S HA -0.330 nan 4.470 nan 0.000 0.225 151 S C 2.073 176.697 174.600 0.039 0.000 1.030 151 S CA 4.163 62.355 58.200 -0.014 0.000 0.999 151 S CB -0.582 62.616 63.200 -0.002 0.000 0.844 151 S HN -0.215 7.973 8.310 -0.058 0.088 0.459 152 E N 1.664 121.898 120.200 0.058 0.000 2.031 152 E HA -0.280 nan 4.350 nan 0.000 0.193 152 E C 2.536 179.229 176.600 0.156 0.000 0.994 152 E CA 3.095 59.539 56.400 0.074 0.000 0.800 152 E CB -0.118 29.606 29.700 0.040 0.000 0.752 152 E HN -0.260 8.038 8.360 0.041 0.086 0.447 153 I N -1.580 119.132 120.570 0.237 0.000 2.493 153 I HA -0.286 nan 4.170 nan 0.000 0.254 153 I C 2.194 178.627 176.117 0.528 0.000 1.160 153 I CA 1.517 63.057 61.300 0.399 0.000 1.445 153 I CB -1.694 36.567 38.000 0.434 0.000 1.086 153 I HN 0.205 8.539 8.210 0.206 0.000 0.433 154 A N 1.193 124.259 122.820 0.411 0.000 1.873 154 A HA -0.320 nan 4.320 nan 0.000 0.215 154 A C 1.232 178.868 177.584 0.086 0.000 1.186 154 A CA 3.263 55.362 52.037 0.104 0.000 0.616 154 A CB -0.723 18.123 19.000 -0.257 0.000 0.823 154 A HN 0.085 8.414 8.150 0.316 0.011 0.442 155 N N -2.528 116.236 118.700 0.107 0.000 2.166 155 N HA -0.205 nan 4.740 nan 0.000 0.186 155 N C 2.396 178.030 175.510 0.206 0.000 1.019 155 N CA 1.940 55.057 53.050 0.111 0.000 0.856 155 N CB 0.144 38.686 38.487 0.092 0.000 0.993 155 N HN -0.416 8.022 8.380 0.098 0.000 0.426 156 F N 2.032 122.022 119.950 0.066 0.000 2.161 156 F HA -0.319 nan 4.527 nan 0.000 0.300 156 F C 0.709 176.552 175.800 0.071 0.000 1.089 156 F CA 2.829 60.871 58.000 0.069 0.000 1.282 156 F CB 0.607 39.656 39.000 0.082 0.000 1.010 156 F HN -0.025 8.489 8.300 0.357 0.000 0.485 157 M N -3.680 116.003 119.600 0.138 0.000 2.549 157 M HA 0.121 nan 4.480 nan 0.000 0.273 157 M C 0.380 176.685 176.300 0.007 0.000 1.213 157 M CA -0.565 54.738 55.300 0.006 0.000 0.976 157 M CB -0.225 32.425 32.600 0.084 0.000 1.457 157 M HN -0.382 7.949 8.290 0.262 0.116 0.485 158 L N 1.313 122.548 121.223 0.020 0.000 2.447 158 L HA -0.272 nan 4.340 nan 0.000 0.225 158 L C 0.574 177.446 176.870 0.004 0.000 1.148 158 L CA 2.752 57.592 54.840 -0.000 0.000 0.808 158 L CB 0.003 42.071 42.059 0.015 0.000 0.928 158 L HN -0.489 7.590 8.230 0.055 0.184 0.448 159 S N -4.058 111.643 115.700 0.002 0.000 2.559 159 S HA 0.045 nan 4.470 nan 0.000 0.226 159 S C 0.581 175.201 174.600 0.034 0.000 1.000 159 S CA -0.071 58.139 58.200 0.017 0.000 0.948 159 S CB 1.102 64.304 63.200 0.003 0.000 0.870 159 S HN -0.166 8.064 8.310 -0.013 0.072 0.497 160 E N 2.938 123.151 120.200 0.022 0.000 2.318 160 E HA 0.136 nan 4.350 nan 0.000 0.265 160 E C -0.615 176.048 176.600 0.105 0.000 1.069 160 E CA -0.424 56.015 56.400 0.064 0.000 0.893 160 E CB 1.176 30.851 29.700 -0.042 0.000 1.076 160 E HN -0.057 8.117 8.360 -0.006 0.182 0.414 161 S N -1.319 114.507 115.700 0.210 0.000 2.582 161 S HA 0.170 nan 4.470 nan 0.000 0.234 161 S C -1.921 172.825 174.600 0.243 0.000 0.961 161 S CA 0.546 58.882 58.200 0.225 0.000 0.953 161 S CB 0.553 63.916 63.200 0.271 0.000 0.800 161 S HN 0.308 8.784 8.310 0.277 0.000 0.471 162 H N -4.317 114.816 119.070 0.104 0.000 2.865 162 H HA 0.469 nan 4.556 nan 0.000 0.362 162 H C -2.021 173.431 175.328 0.207 0.000 1.114 162 H CA -2.097 54.024 56.048 0.121 0.000 1.208 162 H CB 2.775 32.584 29.762 0.078 0.000 1.727 162 H HN -0.754 7.471 8.280 0.053 0.087 0.534 163 F N 3.752 123.656 119.950 -0.076 0.000 2.359 163 F HA 0.454 nan 4.527 nan 0.000 0.370 163 F C -1.652 174.172 175.800 0.041 0.000 1.077 163 F CA -3.744 54.213 58.000 -0.071 0.000 1.136 163 F CB 2.215 41.202 39.000 -0.023 0.000 1.387 163 F HN 0.719 9.179 8.300 0.268 0.000 0.468 164 P HA 0.108 nan 4.420 nan 0.000 0.214 164 P C -2.238 174.919 177.300 -0.237 0.000 1.807 164 P CA -0.726 62.311 63.100 -0.106 0.000 0.921 164 P CB -1.795 29.919 31.700 0.022 0.000 1.835 165 Y N 1.761 121.745 120.300 -0.527 0.000 2.367 165 Y HA 0.225 nan 4.550 nan 0.000 0.342 165 Y C -2.260 173.505 175.900 -0.225 0.000 0.979 165 Y CA -0.494 57.324 58.100 -0.470 0.000 1.161 165 Y CB 1.138 39.120 38.460 -0.795 0.000 1.155 165 Y HN -0.564 7.420 8.280 -0.361 0.080 0.503 166 V N 7.814 127.633 119.914 -0.158 0.000 2.384 166 V HA 0.556 nan 4.120 nan 0.000 0.287 166 V C -2.112 173.902 176.094 -0.133 0.000 1.020 166 V CA -1.888 60.340 62.300 -0.120 0.000 0.850 166 V CB 1.041 32.752 31.823 -0.187 0.000 0.987 166 V HN 0.997 8.957 8.190 -0.384 0.000 0.436 167 L N 6.683 127.831 121.223 -0.124 0.000 2.313 167 L HA 0.733 nan 4.340 nan 0.000 0.283 167 L C -2.352 174.309 176.870 -0.349 0.000 1.013 167 L CA -1.491 53.279 54.840 -0.115 0.000 0.816 167 L CB 3.719 45.761 42.059 -0.027 0.000 1.236 167 L HN 0.913 9.089 8.230 -0.090 0.000 0.419 168 F N 6.117 125.924 119.950 -0.238 0.000 2.361 168 F HA 0.553 nan 4.527 nan 0.000 0.364 168 F C -0.986 174.662 175.800 -0.253 0.000 1.117 168 F CA -1.126 56.644 58.000 -0.382 0.000 1.071 168 F CB 1.207 39.760 39.000 -0.744 0.000 1.188 168 F HN 0.709 9.030 8.300 0.035 0.000 0.464 169 L N 3.325 124.574 121.223 0.044 0.000 2.325 169 L HA 0.628 nan 4.340 nan 0.000 0.279 169 L C -1.273 175.753 176.870 0.261 0.000 1.054 169 L CA -0.680 54.077 54.840 -0.139 0.000 0.804 169 L CB 1.350 43.096 42.059 -0.522 0.000 1.200 169 L HN 0.928 9.238 8.230 0.133 0.000 0.436 170 E N 0.905 121.235 120.200 0.218 0.000 2.352 170 E HA 0.389 nan 4.350 nan 0.000 0.280 170 E C -1.837 175.107 176.600 0.574 0.000 0.930 170 E CA -1.129 55.548 56.400 0.463 0.000 0.765 170 E CB 4.069 34.098 29.700 0.549 0.000 1.219 170 E HN 0.035 8.399 8.360 0.007 0.000 0.434 171 G N 2.528 111.592 108.800 0.439 0.000 2.357 171 G HA2 -0.170 nan 3.960 nan 0.000 0.643 171 G HA3 -0.170 nan 3.960 nan 0.000 0.643 171 G C 0.132 175.132 174.900 0.167 0.000 1.358 171 G CA -0.406 44.877 45.100 0.305 0.000 0.986 171 G HN 0.244 8.746 8.290 0.354 0.000 0.620 172 S N 0.574 116.309 115.700 0.058 0.000 2.515 172 S HA -0.287 nan 4.470 nan 0.000 0.231 172 S C 0.729 175.266 174.600 -0.106 0.000 0.987 172 S CA 2.852 61.052 58.200 0.000 0.000 0.936 172 S CB 0.089 63.288 63.200 -0.002 0.000 0.766 172 S HN 0.283 8.632 8.310 0.066 0.000 0.528 173 N N 0.896 119.417 118.700 -0.298 0.000 2.398 173 N HA 0.022 nan 4.740 nan 0.000 0.188 173 N C -1.150 173.825 175.510 -0.891 0.000 1.122 173 N CA 1.286 53.968 53.050 -0.614 0.000 0.866 173 N CB 1.113 39.110 38.487 -0.816 0.000 0.970 173 N HN -0.661 7.513 8.380 -0.249 0.057 0.462 174 F N -1.992 118.018 119.950 0.100 0.000 2.584 174 F HA 0.163 nan 4.527 nan 0.000 0.328 174 F C -1.862 174.003 175.800 0.108 0.000 1.407 174 F CA -1.437 56.630 58.000 0.110 0.000 1.145 174 F CB -0.060 39.017 39.000 0.127 0.000 1.440 174 F HN -0.518 7.533 8.300 -0.132 0.170 0.580 175 L N 0.984 122.321 121.223 0.190 0.000 2.309 175 L HA 0.270 nan 4.340 nan 0.000 0.282 175 L C 0.140 177.142 176.870 0.219 0.000 1.036 175 L CA -1.506 53.437 54.840 0.172 0.000 0.806 175 L CB 1.668 43.817 42.059 0.149 0.000 1.220 175 L HN -0.256 8.056 8.230 0.137 0.000 0.429 176 T N -0.125 114.463 114.554 0.057 0.000 3.040 176 T HA 0.238 nan 4.350 nan 0.000 0.266 176 T C -0.556 173.786 174.700 -0.597 0.000 1.005 176 T CA -0.508 61.487 62.100 -0.175 0.000 0.906 176 T CB 0.887 69.690 68.868 -0.107 0.000 1.082 176 T HN 0.421 8.558 8.240 0.031 0.121 0.531 177 E N 0.340 120.367 120.200 -0.288 0.000 2.408 177 E HA 0.175 nan 4.350 nan 0.000 0.275 177 E C -2.299 174.297 176.600 -0.007 0.000 0.935 177 E CA -2.170 54.082 56.400 -0.247 0.000 0.775 177 E CB 2.222 31.829 29.700 -0.155 0.000 1.277 177 E HN -0.781 7.525 8.360 -0.090 0.000 0.455 178 N N 0.216 118.943 118.700 0.045 0.000 2.470 178 N HA 0.213 nan 4.740 nan 0.000 0.268 178 N C -0.569 174.968 175.510 0.044 0.000 1.136 178 N CA 0.408 53.513 53.050 0.092 0.000 0.961 178 N CB 0.313 38.862 38.487 0.104 0.000 1.067 178 N HN 0.187 8.570 8.380 0.005 0.000 0.468 179 I N -1.297 119.300 120.570 0.044 0.000 2.785 179 I HA 0.454 nan 4.170 nan 0.000 0.302 179 I C -1.411 174.720 176.117 0.023 0.000 1.069 179 I CA -1.828 59.487 61.300 0.026 0.000 1.045 179 I CB 3.997 42.010 38.000 0.022 0.000 1.236 179 I HN 0.336 8.581 8.210 0.059 0.000 0.429 180 S N 1.944 117.654 115.700 0.016 0.000 2.707 180 S HA 0.592 nan 4.470 nan 0.000 0.312 180 S C -0.884 173.722 174.600 0.010 0.000 1.116 180 S CA -0.276 57.931 58.200 0.013 0.000 1.078 180 S CB 1.202 64.409 63.200 0.011 0.000 0.997 180 S HN 0.187 8.505 8.310 0.012 0.000 0.477 181 I N 6.139 126.714 120.570 0.010 0.000 2.404 181 I HA 0.141 nan 4.170 nan 0.000 0.293 181 I C -1.569 174.552 176.117 0.006 0.000 0.992 181 I CA -0.836 60.468 61.300 0.008 0.000 1.149 181 I CB 2.941 40.946 38.000 0.009 0.000 1.315 181 I HN 0.612 8.828 8.210 0.011 0.000 0.446 182 T N 7.669 122.226 114.554 0.005 0.000 2.771 182 T HA 0.395 nan 4.350 nan 0.000 0.281 182 T C -0.354 174.348 174.700 0.003 0.000 0.982 182 T CA -1.050 61.053 62.100 0.004 0.000 0.978 182 T CB 0.258 69.128 68.868 0.003 0.000 0.930 182 T HN 0.235 8.478 8.240 0.005 0.000 0.447 183 R N 4.725 125.227 120.500 0.003 0.000 2.707 183 R HA 0.267 nan 4.340 nan 0.000 0.270 183 R C -0.636 175.665 176.300 0.002 0.000 1.083 183 R CA -1.726 54.376 56.100 0.002 0.000 1.182 183 R CB -0.711 29.590 30.300 0.002 0.000 1.084 183 R HN 0.464 8.623 8.270 0.003 0.112 0.528 184 P HA -0.084 nan 4.420 nan 0.000 0.250 184 P C -1.695 175.606 177.300 0.001 0.000 1.239 184 P CA 1.399 64.500 63.100 0.001 0.000 0.756 184 P CB -0.816 30.885 31.700 0.001 0.000 1.013 185 D N -4.917 115.483 120.400 0.001 0.000 2.740 185 D HA -0.004 nan 4.640 nan 0.000 0.301 185 D C 0.913 177.214 176.300 0.001 0.000 1.408 185 D CA -1.175 52.825 54.000 0.001 0.000 0.808 185 D CB -0.383 40.417 40.800 0.001 0.000 1.128 185 D HN -0.594 7.665 8.370 0.001 0.112 0.465 186 G N 0.489 109.289 108.800 0.001 0.000 2.189 186 G HA2 -0.474 nan 3.960 nan 0.000 0.267 186 G HA3 -0.474 nan 3.960 nan 0.000 0.267 186 G C -0.886 174.015 174.900 0.002 0.000 0.975 186 G CA 0.591 45.691 45.100 0.001 0.000 0.644 186 G HN 0.188 8.478 8.290 0.001 0.000 0.537 187 R N 0.840 121.341 120.500 0.002 0.000 2.291 187 R HA 0.075 nan 4.340 nan 0.000 0.333 187 R C -0.610 175.692 176.300 0.003 0.000 1.082 187 R CA -0.624 55.477 56.100 0.002 0.000 0.948 187 R CB 0.270 30.571 30.300 0.002 0.000 1.009 187 R HN -0.403 7.784 8.270 0.002 0.084 0.460 188 V N 8.178 128.094 119.914 0.003 0.000 2.390 188 V HA 0.049 nan 4.120 nan 0.000 0.260 188 V C -0.405 175.692 176.094 0.005 0.000 1.043 188 V CA 0.783 63.086 62.300 0.004 0.000 1.047 188 V CB -1.218 30.608 31.823 0.005 0.000 1.066 188 V HN 0.142 8.333 8.190 0.003 0.000 0.481 189 V N 8.863 128.780 119.914 0.005 0.000 2.567 189 V HA 0.158 nan 4.120 nan 0.000 0.289 189 V C -1.017 175.082 176.094 0.008 0.000 1.049 189 V CA -0.861 61.443 62.300 0.006 0.000 0.969 189 V CB 1.507 33.333 31.823 0.005 0.000 0.995 189 V HN 0.412 8.605 8.190 0.005 0.000 0.471 190 N N 3.912 122.618 118.700 0.009 0.000 2.392 190 N HA 0.539 nan 4.740 nan 0.000 0.283 190 N C -0.836 174.684 175.510 0.017 0.000 1.003 190 N CA -0.717 52.342 53.050 0.015 0.000 0.892 190 N CB 1.875 40.371 38.487 0.016 0.000 1.193 190 N HN 0.171 8.555 8.380 0.007 0.000 0.487 191 L N 4.258 125.495 121.223 0.023 0.000 2.295 191 L HA 0.076 nan 4.340 nan 0.000 0.288 191 L C -0.980 175.920 176.870 0.049 0.000 1.079 191 L CA -0.728 54.129 54.840 0.028 0.000 0.830 191 L CB -0.366 41.712 42.059 0.030 0.000 1.200 191 L HN 0.827 9.072 8.230 0.024 0.000 0.438 192 E N 5.654 125.876 120.200 0.036 0.000 2.180 192 E HA -0.058 nan 4.350 nan 0.000 0.283 192 E C 0.656 177.286 176.600 0.050 0.000 1.061 192 E CA -1.309 55.119 56.400 0.046 0.000 0.861 192 E CB 0.701 30.402 29.700 0.001 0.000 1.056 192 E HN 0.294 8.664 8.360 0.017 0.000 0.407 193 Y N 6.914 127.215 120.300 0.002 0.000 2.145 193 Y HA -0.363 nan 4.550 nan 0.000 0.286 193 Y C -0.551 175.352 175.900 0.005 0.000 1.145 193 Y CA 2.674 60.778 58.100 0.006 0.000 1.148 193 Y CB 0.074 38.542 38.460 0.014 0.000 0.981 193 Y HN 0.443 9.279 8.280 0.302 -0.374 0.507 194 N N -1.736 116.395 118.700 -0.947 0.000 2.375 194 N HA -0.181 nan 4.740 nan 0.000 0.220 194 N C -0.197 175.119 175.510 -0.323 0.000 1.170 194 N CA -0.127 52.454 53.050 -0.782 0.000 0.833 194 N CB -0.165 37.748 38.487 -0.957 0.000 1.069 194 N HN -0.626 7.438 8.380 -0.994 -0.280 0.479 195 S N 0.255 115.837 115.700 -0.197 0.000 2.439 195 S HA 0.059 nan 4.470 nan 0.000 0.282 195 S C 0.728 175.276 174.600 -0.087 0.000 1.170 195 S CA -0.771 57.361 58.200 -0.113 0.000 1.054 195 S CB 0.674 63.831 63.200 -0.072 0.000 0.956 195 S HN -0.615 7.481 8.310 -0.178 0.107 0.490 196 G N 7.216 115.971 108.800 -0.075 0.000 2.990 196 G HA2 0.022 nan 3.960 nan 0.000 0.206 196 G HA3 0.022 nan 3.960 nan 0.000 0.206 196 G C 0.380 175.252 174.900 -0.046 0.000 1.169 196 G CA 1.019 46.085 45.100 -0.057 0.000 0.819 196 G HN 0.788 9.031 8.290 -0.080 0.000 0.517 197 I N -0.423 120.118 120.570 -0.047 0.000 3.783 197 I HA -0.035 nan 4.170 nan 0.000 0.310 197 I C -0.415 175.673 176.117 -0.048 0.000 1.274 197 I CA 1.433 62.709 61.300 -0.040 0.000 1.294 197 I CB 0.451 38.431 38.000 -0.033 0.000 1.051 197 I HN -0.744 7.342 8.210 -0.051 0.094 0.435 198 L N -1.443 119.744 121.223 -0.059 0.000 2.641 198 L HA 0.075 nan 4.340 nan 0.000 0.207 198 L C -0.433 176.370 176.870 -0.112 0.000 1.049 198 L CA 0.922 55.716 54.840 -0.076 0.000 0.866 198 L CB 2.052 44.077 42.059 -0.057 0.000 1.264 198 L HN 0.079 8.113 8.230 -0.059 0.161 0.483 199 N N -0.069 118.580 118.700 -0.086 0.000 2.416 199 N HA -0.138 nan 4.740 nan 0.000 0.265 199 N C 0.542 176.011 175.510 -0.067 0.000 1.195 199 N CA 1.312 54.315 53.050 -0.077 0.000 0.943 199 N CB 0.152 38.620 38.487 -0.032 0.000 1.115 199 N HN -0.118 8.219 8.380 -0.072 0.000 0.481 200 R N 4.674 125.100 120.500 -0.124 0.000 2.427 200 R HA 0.234 nan 4.340 nan 0.000 0.262 200 R C 1.152 177.571 176.300 0.198 0.000 0.943 200 R CA -1.984 54.111 56.100 -0.009 0.000 1.081 200 R CB -0.492 29.766 30.300 -0.070 0.000 1.166 200 R HN 0.701 8.685 8.270 -0.291 0.112 0.534 201 L N 2.176 123.535 121.223 0.228 0.000 2.127 201 L HA -0.327 nan 4.340 nan 0.000 0.211 201 L C 1.154 178.139 176.870 0.192 0.000 1.089 201 L CA 3.089 58.117 54.840 0.313 0.000 0.757 201 L CB -0.496 41.720 42.059 0.261 0.000 0.899 201 L HN -0.118 8.364 8.230 0.133 -0.172 0.434 202 D N -1.344 119.134 120.400 0.130 0.000 2.263 202 D HA -0.261 nan 4.640 nan 0.000 0.208 202 D C 2.427 178.785 176.300 0.095 0.000 0.971 202 D CA 3.190 57.243 54.000 0.088 0.000 0.867 202 D CB -0.560 40.272 40.800 0.052 0.000 0.929 202 D HN 0.032 8.446 8.370 0.113 0.024 0.492 203 R N -0.905 119.674 120.500 0.131 0.000 2.328 203 R HA -0.124 nan 4.340 nan 0.000 0.207 203 R C 1.348 177.797 176.300 0.248 0.000 1.056 203 R CA 1.250 57.436 56.100 0.143 0.000 1.016 203 R CB -0.631 29.766 30.300 0.161 0.000 0.872 203 R HN -0.117 8.086 8.270 0.152 0.158 0.471 204 L N -2.866 118.476 121.223 0.199 0.000 2.575 204 L HA 0.364 nan 4.340 nan 0.000 0.228 204 L C 1.282 178.201 176.870 0.081 0.000 1.075 204 L CA 1.186 56.114 54.840 0.146 0.000 0.867 204 L CB -0.947 41.121 42.059 0.014 0.000 1.097 204 L HN -0.240 8.035 8.230 0.164 0.054 0.485 205 T N -1.500 113.097 114.554 0.072 0.000 3.098 205 T HA -0.179 nan 4.350 nan 0.000 0.266 205 T C 0.915 175.610 174.700 -0.008 0.000 1.145 205 T CA 3.373 65.487 62.100 0.022 0.000 1.092 205 T CB -0.880 68.007 68.868 0.032 0.000 0.908 205 T HN -0.464 7.721 8.240 0.093 0.111 0.526 206 A N 0.909 123.748 122.820 0.031 0.000 2.119 206 A HA -0.047 nan 4.320 nan 0.000 0.216 206 A C 1.801 179.266 177.584 -0.200 0.000 1.152 206 A CA 1.910 53.922 52.037 -0.040 0.000 0.708 206 A CB -1.062 17.934 19.000 -0.008 0.000 0.805 206 A HN 0.099 8.246 8.150 0.116 0.073 0.460 207 A N -1.792 120.937 122.820 -0.153 0.000 2.016 207 A HA -0.151 nan 4.320 nan 0.000 0.217 207 A C 0.154 177.497 177.584 -0.401 0.000 1.162 207 A CA 2.768 54.622 52.037 -0.306 0.000 0.662 207 A CB 0.072 18.891 19.000 -0.302 0.000 0.812 207 A HN 0.119 8.191 8.150 -0.041 0.053 0.450 208 N N -4.587 113.948 118.700 -0.276 0.000 2.275 208 N HA 0.033 nan 4.740 nan 0.000 0.236 208 N C -0.639 174.876 175.510 0.010 0.000 1.154 208 N CA -2.483 50.489 53.050 -0.130 0.000 0.866 208 N CB -0.446 38.027 38.487 -0.023 0.000 1.093 208 N HN -0.134 8.132 8.380 -0.189 0.000 0.515 209 Y N -2.576 117.710 120.300 -0.022 0.000 3.721 209 Y HA -0.478 nan 4.550 nan 0.000 0.218 209 Y C 0.648 176.541 175.900 -0.013 0.000 1.188 209 Y CA 0.504 58.591 58.100 -0.022 0.000 1.607 209 Y CB -3.104 35.334 38.460 -0.038 0.000 1.496 209 Y HN -0.516 7.222 8.280 -0.611 0.175 0.626 210 G N -4.970 103.874 108.800 0.073 0.000 2.153 210 G HA2 -0.494 nan 3.960 nan 0.000 0.252 210 G HA3 -0.494 nan 3.960 nan 0.000 0.252 210 G C -0.387 174.545 174.900 0.054 0.000 0.994 210 G CA 0.059 45.192 45.100 0.056 0.000 0.698 210 G HN -0.224 8.180 8.290 0.016 -0.104 0.521 211 M N 1.000 120.639 119.600 0.065 0.000 2.163 211 M HA 0.115 nan 4.480 nan 0.000 0.305 211 M C -1.898 174.407 176.300 0.010 0.000 1.166 211 M CA -1.716 53.609 55.300 0.043 0.000 1.132 211 M CB -0.007 32.629 32.600 0.060 0.000 1.413 211 M HN -0.513 7.655 8.290 0.092 0.177 0.478 212 P HA 0.079 nan 4.420 nan 0.000 0.267 212 P C -0.521 176.732 177.300 -0.078 0.000 1.205 212 P CA -0.316 62.767 63.100 -0.029 0.000 0.765 212 P CB -0.276 31.409 31.700 -0.025 0.000 0.828 213 I N -2.006 118.513 120.570 -0.086 0.000 3.433 213 I HA -0.042 nan 4.170 nan 0.000 0.265 213 I C -0.051 175.911 176.117 -0.258 0.000 1.186 213 I CA -0.024 61.178 61.300 -0.164 0.000 1.008 213 I CB 0.764 38.710 38.000 -0.091 0.000 1.552 213 I HN -0.331 7.852 8.210 -0.046 0.000 0.790 214 N N -1.027 117.406 118.700 -0.445 0.000 2.710 214 N HA -0.444 nan 4.740 nan 0.000 0.249 214 N C -1.751 173.444 175.510 -0.524 0.000 1.059 214 N CA 1.418 54.144 53.050 -0.541 0.000 0.720 214 N CB -1.443 36.989 38.487 -0.091 0.000 0.983 214 N HN 0.387 8.509 8.380 -0.430 0.000 0.544 215 S N -4.294 110.993 115.700 -0.688 0.000 2.579 215 S HA 0.097 nan 4.470 nan 0.000 0.272 215 S C -1.982 172.537 174.600 -0.135 0.000 1.141 215 S CA -1.185 56.868 58.200 -0.246 0.000 0.843 215 S CB 3.522 66.658 63.200 -0.107 0.000 1.122 215 S HN -0.817 6.952 8.310 -0.862 0.023 0.468 216 N N 2.811 121.567 118.700 0.094 0.000 2.415 216 N HA 0.168 nan 4.740 nan 0.000 0.246 216 N C 0.120 175.677 175.510 0.080 0.000 1.078 216 N CA 0.021 53.157 53.050 0.143 0.000 0.942 216 N CB -0.600 37.980 38.487 0.154 0.000 1.140 216 N HN 0.338 8.781 8.380 0.105 0.000 0.501 217 L N 5.745 127.014 121.223 0.077 0.000 2.912 217 L HA 0.239 nan 4.340 nan 0.000 0.240 217 L C -0.364 176.578 176.870 0.119 0.000 1.262 217 L CA -1.642 53.247 54.840 0.083 0.000 1.058 217 L CB -2.358 39.747 42.059 0.076 0.000 1.383 217 L HN 0.460 8.744 8.230 0.089 0.000 0.512 218 C N -0.203 119.166 119.300 0.115 0.000 2.429 218 C HA -0.259 nan 4.460 nan 0.000 0.277 218 C C 0.172 175.261 174.990 0.165 0.000 1.262 218 C CA 1.851 60.953 59.018 0.140 0.000 1.733 218 C CB -0.020 27.788 27.740 0.112 0.000 2.010 218 C HN -0.657 7.786 8.230 0.098 -0.155 0.483 219 I N -1.099 119.548 120.570 0.129 0.000 2.416 219 I HA -0.109 nan 4.170 nan 0.000 0.288 219 I C -0.992 175.182 176.117 0.096 0.000 1.051 219 I CA 0.019 61.397 61.300 0.129 0.000 1.375 219 I CB 0.096 38.157 38.000 0.103 0.000 1.407 219 I HN -0.440 7.833 8.210 0.105 0.000 0.516 220 N N 8.844 127.589 118.700 0.076 0.000 2.497 220 N HA -0.038 nan 4.740 nan 0.000 0.268 220 N C -0.977 174.461 175.510 -0.121 0.000 1.171 220 N CA 0.474 53.488 53.050 -0.060 0.000 0.948 220 N CB 0.734 39.118 38.487 -0.173 0.000 1.069 220 N HN -0.137 8.316 8.380 0.121 0.000 0.460 221 K N 2.940 123.239 120.400 -0.168 0.000 2.218 221 K HA 0.092 nan 4.320 nan 0.000 0.276 221 K C -1.160 175.238 176.600 -0.336 0.000 1.022 221 K CA -0.159 56.048 56.287 -0.132 0.000 0.946 221 K CB 1.479 33.917 32.500 -0.103 0.000 1.000 221 K HN 0.336 8.497 8.250 -0.148 0.000 0.468 222 F N -0.121 119.803 119.950 -0.044 0.000 2.402 222 F HA 0.507 nan 4.527 nan 0.000 0.355 222 F C -0.260 175.509 175.800 -0.052 0.000 1.123 222 F CA -0.795 57.176 58.000 -0.048 0.000 1.021 222 F CB 1.080 40.063 39.000 -0.029 0.000 1.160 222 F HN 0.016 8.458 8.300 0.237 0.000 0.451 223 V N 1.137 121.074 119.914 0.039 0.000 2.815 223 V HA 0.573 nan 4.120 nan 0.000 0.314 223 V C -1.955 174.164 176.094 0.042 0.000 1.064 223 V CA -3.192 59.119 62.300 0.018 0.000 0.952 223 V CB 2.751 34.541 31.823 -0.055 0.000 1.020 223 V HN 0.582 8.754 8.190 -0.029 0.000 0.439 224 N N 2.604 121.334 118.700 0.050 0.000 2.725 224 N HA 0.564 nan 4.740 nan 0.000 0.312 224 N C -1.041 174.538 175.510 0.116 0.000 1.295 224 N CA -0.586 52.502 53.050 0.064 0.000 0.914 224 N CB 1.973 40.483 38.487 0.038 0.000 1.177 224 N HN 0.079 8.484 8.380 0.042 0.000 0.601 225 H N -1.627 117.439 119.070 -0.006 0.000 2.170 225 H HA 0.069 nan 4.556 nan 0.000 0.131 225 H C -0.546 174.779 175.328 -0.005 0.000 1.173 225 H CA 1.615 57.658 56.048 -0.009 0.000 1.147 225 H CB 1.754 31.509 29.762 -0.012 0.000 0.697 225 H HN 0.304 8.637 8.280 0.089 0.000 0.259 226 K N 0.275 120.620 120.400 -0.092 0.000 3.861 226 K HA 0.022 nan 4.320 nan 0.000 0.225 226 K C 0.469 177.044 176.600 -0.043 0.000 1.097 226 K CA -0.081 56.142 56.287 -0.107 0.000 1.792 226 K CB -0.341 32.152 32.500 -0.012 0.000 2.642 226 K HN -0.178 8.144 8.250 0.119 0.000 0.702 227 D N 0.099 120.490 120.400 -0.015 0.000 2.312 227 D HA -0.074 nan 4.640 nan 0.000 0.211 227 D C -0.389 175.922 176.300 0.018 0.000 0.964 227 D CA 0.885 54.884 54.000 -0.002 0.000 0.877 227 D CB 0.028 40.827 40.800 -0.001 0.000 0.924 227 D HN -0.295 8.066 8.370 -0.016 0.000 0.515 228 K N 0.328 120.751 120.400 0.038 0.000 2.166 228 K HA -0.249 nan 4.320 nan 0.000 0.258 228 K C -1.300 175.338 176.600 0.062 0.000 1.207 228 K CA 0.674 56.997 56.287 0.059 0.000 1.227 228 K CB -0.626 31.934 32.500 0.100 0.000 0.872 228 K HN -0.240 8.006 8.250 0.038 0.026 0.426 229 S N 3.756 119.486 115.700 0.051 0.000 2.525 229 S HA 0.668 nan 4.470 nan 0.000 0.290 229 S C -0.763 173.884 174.600 0.078 0.000 1.152 229 S CA -1.124 57.116 58.200 0.067 0.000 1.072 229 S CB 1.027 64.264 63.200 0.063 0.000 1.027 229 S HN -0.398 7.937 8.310 0.042 0.000 0.500 230 I N 0.674 121.296 120.570 0.087 0.000 3.006 230 I HA 0.545 nan 4.170 nan 0.000 0.306 230 I C -2.678 173.425 176.117 -0.023 0.000 1.250 230 I CA -1.608 59.715 61.300 0.038 0.000 0.996 230 I CB 4.159 42.142 38.000 -0.028 0.000 1.261 230 I HN 0.804 9.073 8.210 0.098 0.000 0.442 231 M N 1.813 121.317 119.600 -0.161 0.000 2.294 231 M HA 0.607 nan 4.480 nan 0.000 0.335 231 M C -1.603 174.459 176.300 -0.397 0.000 1.079 231 M CA -1.116 53.874 55.300 -0.516 0.000 0.982 231 M CB 2.103 34.326 32.600 -0.630 0.000 1.651 231 M HN 0.046 8.280 8.290 -0.093 0.000 0.437 232 L N 4.307 125.253 121.223 -0.462 0.000 2.295 232 L HA 0.311 nan 4.340 nan 0.000 0.285 232 L C -0.736 176.011 176.870 -0.204 0.000 1.035 232 L CA -0.872 53.738 54.840 -0.383 0.000 0.806 232 L CB 0.638 42.292 42.059 -0.675 0.000 1.214 232 L HN 0.683 8.575 8.230 -0.563 0.000 0.426 233 Q N 2.949 122.696 119.800 -0.088 0.000 2.506 233 Q HA 0.108 nan 4.340 nan 0.000 0.242 233 Q C -1.698 174.182 176.000 -0.200 0.000 1.060 233 Q CA -1.288 54.334 55.803 -0.301 0.000 0.826 233 Q CB 0.401 28.679 28.738 -0.767 0.000 1.169 233 Q HN -0.134 8.140 8.270 0.007 0.000 0.521 234 A N 2.882 125.770 122.820 0.115 0.000 2.301 234 A HA 0.150 nan 4.320 nan 0.000 0.298 234 A C -1.378 176.381 177.584 0.292 0.000 1.185 234 A CA -0.882 51.255 52.037 0.168 0.000 0.830 234 A CB 1.037 20.169 19.000 0.220 0.000 1.112 234 A HN 0.142 8.366 8.150 0.123 0.000 0.508 235 A N 3.196 126.131 122.820 0.192 0.000 2.316 235 A HA 0.179 nan 4.320 nan 0.000 0.284 235 A C -0.272 177.359 177.584 0.079 0.000 1.115 235 A CA -1.045 51.111 52.037 0.199 0.000 0.812 235 A CB 0.951 19.986 19.000 0.058 0.000 1.064 235 A HN 0.169 8.224 8.150 0.026 0.111 0.489 236 S N 2.411 118.162 115.700 0.086 0.000 2.405 236 S HA 0.100 nan 4.470 nan 0.000 0.291 236 S C -1.347 173.234 174.600 -0.031 0.000 1.137 236 S CA 0.278 58.496 58.200 0.030 0.000 1.061 236 S CB -0.150 63.154 63.200 0.173 0.000 1.001 236 S HN 0.290 8.674 8.310 0.123 0.000 0.507 237 I N 7.091 127.562 120.570 -0.164 0.000 2.307 237 I HA 0.322 nan 4.170 nan 0.000 0.289 237 I C -1.760 174.197 176.117 -0.267 0.000 1.021 237 I CA -0.473 60.729 61.300 -0.164 0.000 1.224 237 I CB 0.537 38.461 38.000 -0.126 0.000 1.376 237 I HN 0.206 8.303 8.210 -0.189 0.000 0.470 238 Y N 8.000 128.159 120.300 -0.235 0.000 2.360 238 Y HA 0.481 nan 4.550 nan 0.000 0.337 238 Y C -1.081 174.947 175.900 0.214 0.000 1.039 238 Y CA -1.365 56.698 58.100 -0.062 0.000 1.109 238 Y CB 2.936 41.216 38.460 -0.300 0.000 1.201 238 Y HN 0.860 9.085 8.280 -0.091 0.000 0.458 239 T N 5.162 120.007 114.554 0.485 0.000 2.824 239 T HA 0.357 nan 4.350 nan 0.000 0.282 239 T C -0.534 174.336 174.700 0.283 0.000 0.993 239 T CA -0.939 61.399 62.100 0.397 0.000 0.967 239 T CB 1.506 70.499 68.868 0.208 0.000 0.960 239 T HN 1.049 9.953 8.240 0.435 -0.403 0.441 240 Q N 7.557 127.440 119.800 0.138 0.000 3.004 240 Q HA 0.095 nan 4.340 nan 0.000 0.256 240 Q C 1.331 177.285 176.000 -0.076 0.000 1.387 240 Q CA -2.123 53.493 55.803 -0.312 0.000 0.962 240 Q CB -1.462 27.020 28.738 -0.427 0.000 1.676 240 Q HN 0.083 8.607 8.270 0.424 0.000 0.568 241 G N 1.707 110.476 108.800 -0.051 0.000 2.517 241 G HA2 -0.350 nan 3.960 nan 0.000 0.222 241 G HA3 -0.350 nan 3.960 nan 0.000 0.222 241 G C -0.277 174.618 174.900 -0.010 0.000 1.109 241 G CA 2.214 47.313 45.100 -0.002 0.000 0.746 241 G HN -0.074 8.132 8.290 -0.078 0.037 0.576 242 D N -1.692 118.682 120.400 -0.042 0.000 2.427 242 D HA 0.050 nan 4.640 nan 0.000 0.224 242 D C 1.313 177.611 176.300 -0.004 0.000 1.157 242 D CA -1.461 52.523 54.000 -0.027 0.000 0.828 242 D CB -0.605 40.167 40.800 -0.046 0.000 0.974 242 D HN -0.728 7.540 8.370 -0.084 0.051 0.498 243 G N 1.050 109.865 108.800 0.025 0.000 2.396 243 G HA2 -0.533 nan 3.960 nan 0.000 0.242 243 G HA3 -0.533 nan 3.960 nan 0.000 0.242 243 G C -0.096 174.832 174.900 0.047 0.000 1.069 243 G CA 0.720 45.853 45.100 0.055 0.000 0.633 243 G HN 0.430 8.663 8.290 0.032 0.076 0.517 244 R N 0.473 120.973 120.500 -0.002 0.000 2.919 244 R HA -0.109 nan 4.340 nan 0.000 0.284 244 R C -0.212 176.089 176.300 0.001 0.000 1.104 244 R CA 0.394 56.489 56.100 -0.008 0.000 1.207 244 R CB 0.561 30.835 30.300 -0.044 0.000 1.162 244 R HN -0.642 7.687 8.270 -0.024 -0.072 0.561 245 E N -1.755 118.462 120.200 0.029 0.000 2.349 245 E HA -0.011 nan 4.350 nan 0.000 0.262 245 E C -0.841 175.783 176.600 0.041 0.000 1.088 245 E CA -0.939 55.521 56.400 0.099 0.000 0.899 245 E CB 0.419 30.191 29.700 0.119 0.000 1.044 245 E HN -0.055 8.318 8.360 0.022 0.000 0.420 246 W N -0.187 121.168 121.300 0.091 0.000 2.216 246 W HA -0.136 nan 4.660 nan 0.000 0.326 246 W C 0.075 176.611 176.519 0.028 0.000 1.319 246 W CA 0.626 58.011 57.345 0.067 0.000 1.213 246 W CB 0.617 30.100 29.460 0.038 0.000 1.171 246 W HN -0.283 8.347 8.180 0.474 -0.165 0.557 247 D N 3.951 124.489 120.400 0.231 0.000 2.336 247 D HA 0.040 nan 4.640 nan 0.000 0.249 247 D C 1.083 177.500 176.300 0.195 0.000 1.213 247 D CA -0.353 53.744 54.000 0.161 0.000 0.870 247 D CB 0.622 41.484 40.800 0.103 0.000 1.076 247 D HN 0.148 8.611 8.370 0.155 0.000 0.483 248 S N 7.259 123.031 115.700 0.119 0.000 2.407 248 S HA -0.403 nan 4.470 nan 0.000 0.235 248 S C 1.479 176.158 174.600 0.132 0.000 1.036 248 S CA 3.988 62.237 58.200 0.083 0.000 1.013 248 S CB 0.124 63.343 63.200 0.031 0.000 0.820 248 S HN 0.610 8.975 8.310 0.092 0.000 0.476 249 K N 1.711 122.190 120.400 0.131 0.000 2.026 249 K HA -0.212 nan 4.320 nan 0.000 0.208 249 K C 2.004 178.754 176.600 0.250 0.000 1.048 249 K CA 2.806 59.200 56.287 0.178 0.000 0.929 249 K CB -0.284 32.287 32.500 0.117 0.000 0.713 249 K HN -0.249 8.042 8.250 0.097 0.017 0.439 250 I N -0.738 119.968 120.570 0.227 0.000 2.233 250 I HA -0.506 nan 4.170 nan 0.000 0.243 250 I C 1.659 177.929 176.117 0.256 0.000 1.093 250 I CA 3.360 64.815 61.300 0.259 0.000 1.380 250 I CB -0.023 38.164 38.000 0.313 0.000 1.067 250 I HN -0.374 7.962 8.210 0.209 0.000 0.413 251 M N 0.601 120.342 119.600 0.234 0.000 2.089 251 M HA -0.540 nan 4.480 nan 0.000 0.257 251 M C 1.631 177.915 176.300 -0.027 0.000 1.071 251 M CA 4.138 59.389 55.300 -0.082 0.000 1.096 251 M CB 0.068 32.431 32.600 -0.394 0.000 1.330 251 M HN -0.243 8.231 8.290 0.306 0.000 0.403 252 F N -0.887 119.042 119.950 -0.034 0.000 2.102 252 F HA -0.472 nan 4.527 nan 0.000 0.298 252 F C 1.335 177.177 175.800 0.071 0.000 1.105 252 F CA 3.788 61.795 58.000 0.012 0.000 1.239 252 F CB 0.017 39.038 39.000 0.036 0.000 0.991 252 F HN 0.109 8.451 8.300 0.249 0.108 0.474 253 E N -0.338 119.836 120.200 -0.044 0.000 2.110 253 E HA -0.420 nan 4.350 nan 0.000 0.193 253 E C 2.648 179.210 176.600 -0.062 0.000 0.988 253 E CA 3.161 59.511 56.400 -0.083 0.000 0.804 253 E CB -0.161 29.601 29.700 0.103 0.000 0.745 253 E HN -0.298 8.119 8.360 0.211 0.070 0.458 254 I N 0.416 120.961 120.570 -0.043 0.000 2.142 254 I HA -0.559 nan 4.170 nan 0.000 0.240 254 I C 1.768 177.813 176.117 -0.121 0.000 1.078 254 I CA 4.389 65.627 61.300 -0.104 0.000 1.343 254 I CB -0.013 37.831 38.000 -0.261 0.000 1.046 254 I HN 0.147 8.352 8.210 0.008 0.010 0.405 255 M N -0.995 118.538 119.600 -0.111 0.000 2.117 255 M HA -0.488 nan 4.480 nan 0.000 0.262 255 M C 2.205 178.410 176.300 -0.158 0.000 1.065 255 M CA 4.288 59.521 55.300 -0.111 0.000 1.114 255 M CB 0.038 32.588 32.600 -0.084 0.000 1.361 255 M HN -0.511 7.728 8.290 -0.085 0.000 0.408 256 F N 0.163 119.863 119.950 -0.416 0.000 2.161 256 F HA -0.495 nan 4.527 nan 0.000 0.300 256 F C 1.658 177.330 175.800 -0.213 0.000 1.089 256 F CA 3.932 61.692 58.000 -0.399 0.000 1.282 256 F CB 0.269 38.891 39.000 -0.632 0.000 1.010 256 F HN 0.133 8.249 8.300 -0.307 0.000 0.485 257 D N 0.318 120.643 120.400 -0.124 0.000 2.117 257 D HA -0.246 nan 4.640 nan 0.000 0.198 257 D C 2.564 178.785 176.300 -0.131 0.000 0.982 257 D CA 3.457 57.392 54.000 -0.109 0.000 0.828 257 D CB -0.059 40.743 40.800 0.004 0.000 0.967 257 D HN -0.115 8.149 8.370 -0.042 0.081 0.464 258 I N -0.603 119.904 120.570 -0.105 0.000 2.353 258 I HA -0.435 nan 4.170 nan 0.000 0.248 258 I C 1.881 177.938 176.117 -0.100 0.000 1.119 258 I CA 3.619 64.880 61.300 -0.066 0.000 1.417 258 I CB -0.116 37.860 38.000 -0.040 0.000 1.078 258 I HN 0.106 8.255 8.210 -0.102 0.000 0.421 259 S N 0.321 115.918 115.700 -0.171 0.000 2.368 259 S HA -0.281 nan 4.470 nan 0.000 0.224 259 S C 2.374 176.820 174.600 -0.256 0.000 1.029 259 S CA 4.050 62.139 58.200 -0.186 0.000 0.988 259 S CB -0.074 62.996 63.200 -0.217 0.000 0.838 259 S HN 0.283 8.478 8.310 -0.192 0.000 0.462 260 T N -0.483 113.835 114.554 -0.395 0.000 2.777 260 T HA -0.133 nan 4.350 nan 0.000 0.266 260 T C 2.114 176.696 174.700 -0.197 0.000 1.040 260 T CA 3.716 65.601 62.100 -0.358 0.000 1.141 260 T CB -0.492 68.114 68.868 -0.436 0.000 0.868 260 T HN 0.143 8.079 8.240 -0.506 0.000 0.444 261 T N -0.121 114.347 114.554 -0.142 0.000 2.833 261 T HA -0.287 nan 4.350 nan 0.000 0.269 261 T C 2.146 176.791 174.700 -0.092 0.000 1.054 261 T CA 3.952 66.006 62.100 -0.077 0.000 1.135 261 T CB -1.148 67.704 68.868 -0.027 0.000 0.869 261 T HN -0.225 7.921 8.240 -0.157 0.000 0.466 262 S N 3.000 118.635 115.700 -0.108 0.000 2.370 262 S HA -0.271 nan 4.470 nan 0.000 0.226 262 S C 1.688 176.106 174.600 -0.303 0.000 1.033 262 S CA 4.108 62.185 58.200 -0.205 0.000 1.011 262 S CB -0.243 62.916 63.200 -0.068 0.000 0.852 262 S HN -0.382 7.875 8.310 -0.090 0.000 0.457 263 L N 0.122 121.214 121.223 -0.218 0.000 2.131 263 L HA -0.249 nan 4.340 nan 0.000 0.210 263 L C 1.919 178.687 176.870 -0.170 0.000 1.092 263 L CA 2.519 57.226 54.840 -0.222 0.000 0.759 263 L CB -0.468 41.409 42.059 -0.303 0.000 0.903 263 L HN -0.294 7.739 8.230 -0.198 0.077 0.435 264 R N -1.444 118.980 120.500 -0.127 0.000 2.081 264 R HA -0.263 nan 4.340 nan 0.000 0.235 264 R C 2.633 178.889 176.300 -0.073 0.000 1.131 264 R CA 3.073 59.133 56.100 -0.068 0.000 0.960 264 R CB 0.200 30.478 30.300 -0.037 0.000 0.856 264 R HN -0.124 7.984 8.270 -0.134 0.081 0.436 265 V N 0.630 120.474 119.914 -0.116 0.000 2.515 265 V HA -0.196 nan 4.120 nan 0.000 0.250 265 V C 2.195 178.216 176.094 -0.122 0.000 1.058 265 V CA 3.395 65.632 62.300 -0.105 0.000 1.064 265 V CB -0.650 31.097 31.823 -0.128 0.000 0.675 265 V HN -0.263 7.840 8.190 -0.145 0.000 0.461 266 L N -2.434 118.674 121.223 -0.192 0.000 2.610 266 L HA 0.046 nan 4.340 nan 0.000 0.232 266 L C 1.647 178.470 176.870 -0.077 0.000 1.149 266 L CA -0.953 53.804 54.840 -0.139 0.000 0.872 266 L CB -1.643 40.305 42.059 -0.185 0.000 0.992 266 L HN -0.108 7.887 8.230 -0.251 0.084 0.447 267 G N -1.355 107.410 108.800 -0.059 0.000 2.485 267 G HA2 -0.319 nan 3.960 nan 0.000 0.221 267 G HA3 -0.319 nan 3.960 nan 0.000 0.221 267 G C 1.242 176.151 174.900 0.014 0.000 1.115 267 G CA 2.033 47.124 45.100 -0.014 0.000 0.751 267 G HN -0.300 7.740 8.290 -0.069 0.208 0.567 268 R N -0.519 119.978 120.500 -0.005 0.000 2.073 268 R HA -0.165 nan 4.340 nan 0.000 0.229 268 R C 1.700 178.012 176.300 0.019 0.000 1.120 268 R CA 2.685 58.781 56.100 -0.007 0.000 0.967 268 R CB -0.354 29.939 30.300 -0.011 0.000 0.862 268 R HN -0.290 7.944 8.270 -0.014 0.028 0.436 269 D N 0.039 120.449 120.400 0.017 0.000 2.319 269 D HA 0.122 nan 4.640 nan 0.000 0.230 269 D C -0.789 175.447 176.300 -0.106 0.000 1.094 269 D CA 1.783 55.780 54.000 -0.006 0.000 0.856 269 D CB 0.093 40.947 40.800 0.090 0.000 0.915 269 D HN -0.090 8.285 8.370 0.008 0.000 0.517 270 L N -2.232 118.958 121.223 -0.054 0.000 2.920 270 L HA 0.147 nan 4.340 nan 0.000 0.257 270 L C 0.381 177.244 176.870 -0.011 0.000 1.150 270 L CA -0.176 54.614 54.840 -0.084 0.000 0.959 270 L CB 0.648 42.649 42.059 -0.096 0.000 1.321 270 L HN -0.800 7.329 8.230 -0.000 0.101 0.555 271 F N 1.843 121.728 119.950 -0.108 0.000 2.043 271 F HA -0.571 nan 4.527 nan 0.000 0.297 271 F C 1.022 176.773 175.800 -0.081 0.000 1.121 271 F CA 4.704 62.659 58.000 -0.074 0.000 1.199 271 F CB 0.180 39.145 39.000 -0.059 0.000 0.968 271 F HN -0.821 7.585 8.300 0.175 0.000 0.478 272 E N -2.247 117.942 120.200 -0.018 0.000 2.065 272 E HA -0.587 nan 4.350 nan 0.000 0.201 272 E C 2.379 178.855 176.600 -0.207 0.000 1.016 272 E CA 3.232 59.545 56.400 -0.145 0.000 0.818 272 E CB -0.584 29.059 29.700 -0.095 0.000 0.749 272 E HN -0.450 8.152 8.360 0.142 -0.157 0.453 273 Q N -1.910 117.783 119.800 -0.178 0.000 2.226 273 Q HA -0.242 nan 4.340 nan 0.000 0.204 273 Q C 1.934 177.847 176.000 -0.146 0.000 0.975 273 Q CA 2.508 58.214 55.803 -0.162 0.000 0.866 273 Q CB 0.048 28.680 28.738 -0.177 0.000 0.915 273 Q HN -0.531 7.883 8.270 -0.165 -0.243 0.440 274 L N -3.119 118.001 121.223 -0.171 0.000 2.416 274 L HA 0.046 nan 4.340 nan 0.000 0.216 274 L C 1.307 178.052 176.870 -0.207 0.000 1.098 274 L CA 1.402 56.162 54.840 -0.134 0.000 0.840 274 L CB 0.914 42.928 42.059 -0.076 0.000 0.981 274 L HN -0.553 7.404 8.230 -0.200 0.153 0.462 275 T N -5.152 109.186 114.554 -0.360 0.000 3.040 275 T HA 0.072 nan 4.350 nan 0.000 0.252 275 T C 1.008 175.569 174.700 -0.231 0.000 1.064 275 T CA 1.179 63.054 62.100 -0.375 0.000 1.110 275 T CB 0.458 68.912 68.868 -0.689 0.000 0.921 275 T HN -0.178 7.801 8.240 -0.435 0.000 0.480 276 S N 1.584 117.163 115.700 -0.202 0.000 2.256 276 S HA 0.171 nan 4.470 nan 0.000 0.210 276 S C -1.681 172.859 174.600 -0.100 0.000 1.329 276 S CA 0.108 58.230 58.200 -0.129 0.000 1.267 276 S CB 0.542 63.672 63.200 -0.116 0.000 1.086 276 S HN -0.045 8.127 8.310 -0.230 0.000 0.468 277 K N 0.000 120.348 120.400 -0.087 0.000 2.780 277 K HA 0.000 nan 4.320 nan 0.000 0.191 277 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 277 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 277 K HN 0.000 8.193 8.250 -0.094 0.000 0.543