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 3ejl_1_B DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIK 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.318 177.300 0.030 0.000 1.155 26 P CA 0.000 63.111 63.100 0.019 0.000 0.800 26 P CB 0.000 31.706 31.700 0.010 0.000 0.726 27 P HA 0.094 nan 4.420 nan 0.000 0.262 27 P C -0.090 177.281 177.300 0.120 0.000 1.199 27 P CA 0.126 63.272 63.100 0.076 0.000 0.763 27 P CB 0.273 32.010 31.700 0.061 0.000 0.790 28 H N 1.480 120.583 119.070 0.054 0.000 2.871 28 H HA 0.064 4.635 4.556 0.026 0.000 0.355 28 H C 1.582 176.993 175.328 0.139 0.000 1.092 28 H CA 1.127 57.216 56.048 0.067 0.000 1.420 28 H CB 0.947 30.714 29.762 0.008 0.000 1.400 28 H HN 0.608 nan 8.280 nan 0.000 0.604 29 G N 2.700 111.931 108.800 0.718 0.000 2.494 29 G HA2 -0.158 3.818 3.960 0.026 0.000 0.216 29 G HA3 -0.158 3.818 3.960 0.026 0.000 0.216 29 G C 1.348 176.695 174.900 0.744 0.000 1.140 29 G CA 0.445 45.967 45.100 0.704 0.000 0.801 29 G HN 0.736 nan 8.290 nan 0.000 0.536 30 E N 0.222 120.798 120.200 0.626 0.000 2.265 30 E HA -0.025 4.341 4.350 0.026 0.000 0.196 30 E C 2.123 178.852 176.600 0.216 0.000 0.996 30 E CA 0.169 56.763 56.400 0.323 0.000 0.832 30 E CB -0.144 29.385 29.700 -0.286 0.000 0.756 30 E HN 0.259 nan 8.360 nan 0.000 0.491 31 L N 0.829 122.129 121.223 0.128 0.000 2.261 31 L HA -0.204 4.152 4.340 0.026 0.000 0.216 31 L C 2.365 179.306 176.870 0.119 0.000 1.114 31 L CA 1.280 56.175 54.840 0.093 0.000 0.777 31 L CB -0.850 41.258 42.059 0.082 0.000 0.910 31 L HN 0.376 nan 8.230 nan 0.000 0.440 32 Q N -0.728 119.176 119.800 0.173 0.000 1.967 32 Q HA -0.254 4.102 4.340 0.026 0.000 0.202 32 Q C 2.111 178.216 176.000 0.174 0.000 0.985 32 Q CA 1.863 57.728 55.803 0.102 0.000 0.839 32 Q CB -0.752 27.975 28.738 -0.018 0.000 0.906 32 Q HN 0.495 nan 8.270 nan 0.000 0.423 33 Y N 1.397 121.837 120.300 0.233 0.000 2.081 33 Y HA -0.206 4.359 4.550 0.025 0.000 0.280 33 Y C 2.078 178.061 175.900 0.138 0.000 1.163 33 Y CA 1.537 59.779 58.100 0.237 0.000 1.135 33 Y CB -0.387 38.261 38.460 0.314 0.000 0.970 33 Y HN 0.026 nan 8.280 nan 0.000 0.498 34 L N -0.129 121.187 121.223 0.155 0.000 2.456 34 L HA -0.073 4.282 4.340 0.026 0.000 0.224 34 L C 2.418 179.266 176.870 -0.037 0.000 1.148 34 L CA 0.841 55.684 54.840 0.004 0.000 0.825 34 L CB -0.822 41.301 42.059 0.106 0.000 0.937 34 L HN 0.475 nan 8.230 nan 0.000 0.450 35 G N -1.104 107.690 108.800 -0.011 0.000 2.492 35 G HA2 -0.124 3.852 3.960 0.026 0.000 0.214 35 G HA3 -0.124 3.852 3.960 0.026 0.000 0.214 35 G C 1.463 176.338 174.900 -0.040 0.000 1.147 35 G CA -0.089 45.001 45.100 -0.018 0.000 0.809 35 G HN 0.315 nan 8.290 nan 0.000 0.533 36 Q N -0.320 119.438 119.800 -0.070 0.000 2.230 36 Q HA 0.115 4.470 4.340 0.026 0.000 0.202 36 Q C 2.345 178.303 176.000 -0.070 0.000 0.963 36 Q CA 0.305 56.069 55.803 -0.065 0.000 0.866 36 Q CB 0.043 28.737 28.738 -0.073 0.000 0.931 36 Q HN 0.330 nan 8.270 nan 0.000 0.452 37 I N 0.800 121.266 120.570 -0.173 0.000 2.286 37 I HA -0.234 3.951 4.170 0.026 0.000 0.245 37 I C 2.417 178.499 176.117 -0.058 0.000 1.104 37 I CA 1.400 62.600 61.300 -0.167 0.000 1.397 37 I CB -0.770 37.064 38.000 -0.277 0.000 1.072 37 I HN 0.318 nan 8.210 nan 0.000 0.417 38 Q N -0.201 119.582 119.800 -0.029 0.000 2.291 38 Q HA -0.265 4.090 4.340 0.026 0.000 0.206 38 Q C 2.128 178.156 176.000 0.045 0.000 0.976 38 Q CA 1.584 57.391 55.803 0.006 0.000 0.875 38 Q CB -0.100 28.645 28.738 0.011 0.000 0.927 38 Q HN 0.534 nan 8.270 nan 0.000 0.450 39 H N 0.198 119.240 119.070 -0.048 0.000 2.276 39 H HA -0.028 4.543 4.556 0.026 0.000 0.307 39 H C 1.736 177.047 175.328 -0.028 0.000 1.061 39 H CA 1.841 57.867 56.048 -0.036 0.000 1.336 39 H CB -0.149 29.587 29.762 -0.043 0.000 1.396 39 H HN 0.221 nan 8.280 nan 0.000 0.503 40 I N 0.715 121.268 120.570 -0.028 0.000 2.181 40 I HA -0.312 3.873 4.170 0.026 0.000 0.247 40 I C 2.426 178.492 176.117 -0.086 0.000 1.081 40 I CA 1.370 62.622 61.300 -0.079 0.000 1.340 40 I CB -1.152 36.831 38.000 -0.028 0.000 1.036 40 I HN 0.362 nan 8.210 nan 0.000 0.417 41 L N -0.446 120.743 121.223 -0.057 0.000 2.022 41 L HA -0.099 4.256 4.340 0.026 0.000 0.204 41 L C 2.699 179.535 176.870 -0.058 0.000 1.076 41 L CA 0.829 55.646 54.840 -0.038 0.000 0.749 41 L CB -0.677 41.373 42.059 -0.016 0.000 0.903 41 L HN 0.129 nan 8.230 nan 0.000 0.439 42 R N -0.512 119.953 120.500 -0.059 0.000 2.249 42 R HA -0.188 4.168 4.340 0.026 0.000 0.230 42 R C 1.467 177.706 176.300 -0.101 0.000 1.121 42 R CA 1.226 57.292 56.100 -0.056 0.000 0.997 42 R CB -0.368 29.919 30.300 -0.023 0.000 0.867 42 R HN 0.425 nan 8.270 nan 0.000 0.465 43 C N -1.676 117.507 119.300 -0.195 0.000 4.015 43 C HA 0.375 4.850 4.460 0.026 0.000 0.323 43 C C 0.875 175.748 174.990 -0.194 0.000 1.724 43 C CA -0.130 58.752 59.018 -0.226 0.000 1.828 43 C CB -0.154 27.357 27.740 -0.382 0.000 3.083 43 C HN 0.433 nan 8.230 nan 0.000 0.640 44 G N 1.763 110.465 108.800 -0.163 0.000 2.441 44 G HA2 0.446 4.421 3.960 0.026 0.000 0.243 44 G HA3 0.446 4.421 3.960 0.026 0.000 0.243 44 G C 0.144 175.017 174.900 -0.045 0.000 1.281 44 G CA 0.725 45.771 45.100 -0.089 0.000 0.854 44 G HN 0.761 nan 8.290 nan 0.000 0.560 45 V N 0.669 120.569 119.914 -0.024 0.000 3.262 45 V HA 0.617 4.752 4.120 0.026 0.000 0.313 45 V C 0.585 176.677 176.094 -0.003 0.000 1.070 45 V CA -1.460 60.832 62.300 -0.014 0.000 1.049 45 V CB 1.189 33.005 31.823 -0.011 0.000 1.157 45 V HN 0.693 nan 8.190 nan 0.000 0.454 46 R N 1.112 121.611 120.500 -0.002 0.000 2.308 46 R HA 0.568 4.923 4.340 0.026 0.000 0.305 46 R C -0.520 175.780 176.300 0.000 0.000 1.053 46 R CA -0.373 55.729 56.100 0.005 0.000 0.957 46 R CB 0.904 31.206 30.300 0.004 0.000 1.022 46 R HN 0.873 nan 8.270 nan 0.000 0.461 47 K N 2.796 123.198 120.400 0.003 0.000 2.656 47 K HA 0.170 4.505 4.320 0.026 0.000 0.253 47 K C -1.525 175.071 176.600 -0.007 0.000 1.002 47 K CA -0.632 55.649 56.287 -0.009 0.000 0.880 47 K CB 0.992 33.480 32.500 -0.020 0.000 1.232 47 K HN 0.399 nan 8.250 nan 0.000 0.456 48 D N 2.029 122.428 120.400 -0.001 0.000 2.383 48 D HA 0.196 4.852 4.640 0.026 0.000 0.248 48 D C -0.001 176.299 176.300 0.001 0.000 1.170 48 D CA 0.281 54.287 54.000 0.010 0.000 0.977 48 D CB 1.058 41.861 40.800 0.006 0.000 1.120 48 D HN 0.655 nan 8.370 nan 0.000 0.481 49 D N -1.938 118.472 120.400 0.018 0.000 2.846 49 D HA 0.300 4.956 4.640 0.026 0.000 0.273 49 D C 0.980 177.295 176.300 0.024 0.000 1.145 49 D CA -0.641 53.369 54.000 0.017 0.000 1.091 49 D CB 0.712 41.528 40.800 0.026 0.000 1.364 49 D HN 0.044 nan 8.370 nan 0.000 0.613 50 R N -0.437 120.086 120.500 0.038 0.000 2.507 50 R HA -0.148 4.207 4.340 0.026 0.000 0.197 50 R C 1.765 178.075 176.300 0.018 0.000 0.952 50 R CA 2.594 58.716 56.100 0.036 0.000 0.778 50 R CB -1.616 28.720 30.300 0.060 0.000 0.719 50 R HN 0.775 nan 8.270 nan 0.000 0.447 51 T N -0.636 113.927 114.554 0.016 0.000 3.440 51 T HA 0.045 4.411 4.350 0.026 0.000 0.260 51 T C 1.142 175.829 174.700 -0.021 0.000 1.188 51 T CA 0.690 62.785 62.100 -0.007 0.000 1.020 51 T CB -0.738 68.125 68.868 -0.008 0.000 0.963 51 T HN 0.691 nan 8.240 nan 0.000 0.556 52 G N 0.842 109.636 108.800 -0.009 0.000 2.361 52 G HA2 -0.275 3.701 3.960 0.026 0.000 0.294 52 G HA3 -0.275 3.701 3.960 0.026 0.000 0.294 52 G C 0.239 175.126 174.900 -0.022 0.000 1.004 52 G CA 0.580 45.674 45.100 -0.011 0.000 0.870 52 G HN 0.697 nan 8.290 nan 0.000 0.510 53 T N -0.377 114.147 114.554 -0.050 0.000 2.766 53 T HA 0.538 4.903 4.350 0.026 0.000 0.295 53 T C 1.234 175.942 174.700 0.012 0.000 1.024 53 T CA 0.523 62.581 62.100 -0.070 0.000 1.018 53 T CB 0.985 69.726 68.868 -0.212 0.000 1.002 53 T HN 0.888 nan 8.240 nan 0.000 0.532 54 G N 0.081 108.897 108.800 0.026 0.000 2.451 54 G HA2 0.545 4.521 3.960 0.026 0.000 0.303 54 G HA3 0.545 4.521 3.960 0.026 0.000 0.303 54 G C -0.708 174.282 174.900 0.149 0.000 1.166 54 G CA -0.269 44.869 45.100 0.064 0.000 0.884 54 G HN 0.749 nan 8.290 nan 0.000 0.514 55 T N -0.009 114.616 114.554 0.119 0.000 3.159 55 T HA 0.372 4.738 4.350 0.026 0.000 0.343 55 T C -1.130 173.609 174.700 0.065 0.000 1.364 55 T CA -0.622 61.559 62.100 0.135 0.000 1.102 55 T CB 0.877 69.829 68.868 0.140 0.000 1.263 55 T HN 0.302 nan 8.240 nan 0.000 0.477 56 L N 3.678 124.941 121.223 0.066 0.000 2.416 56 L HA 0.593 4.948 4.340 0.026 0.000 0.272 56 L C 0.645 177.546 176.870 0.052 0.000 1.161 56 L CA 0.579 55.443 54.840 0.039 0.000 0.845 56 L CB 1.181 43.255 42.059 0.024 0.000 1.119 56 L HN 0.643 nan 8.230 nan 0.000 0.464 57 S N 1.313 117.036 115.700 0.039 0.000 2.634 57 S HA 0.890 5.375 4.470 0.026 0.000 0.296 57 S C -1.008 173.624 174.600 0.054 0.000 1.104 57 S CA -0.663 57.578 58.200 0.068 0.000 0.920 57 S CB 2.438 65.680 63.200 0.070 0.000 1.111 57 S HN 0.243 nan 8.310 nan 0.000 0.493 58 V N 1.855 121.827 119.914 0.096 0.000 2.851 58 V HA 0.487 4.623 4.120 0.026 0.000 0.307 58 V C -1.661 174.552 176.094 0.199 0.000 1.129 58 V CA -0.687 61.683 62.300 0.116 0.000 0.932 58 V CB 1.889 33.767 31.823 0.091 0.000 1.024 58 V HN 0.869 nan 8.190 nan 0.000 0.426 59 F N 3.422 123.389 119.950 0.028 0.000 2.427 59 F HA 0.765 5.308 4.527 0.028 0.000 0.348 59 F C 0.431 176.242 175.800 0.020 0.000 1.125 59 F CA 0.546 58.559 58.000 0.021 0.000 0.989 59 F CB 1.490 40.502 39.000 0.020 0.000 1.165 59 F HN 0.880 nan 8.300 nan 0.000 0.442 60 G N 7.182 115.700 108.800 -0.470 0.000 3.383 60 G HA2 -0.013 3.963 3.960 0.026 0.000 0.685 60 G HA3 -0.013 3.963 3.960 0.026 0.000 0.685 60 G C -1.361 173.414 174.900 -0.208 0.000 1.104 60 G CA -0.497 44.356 45.100 -0.412 0.000 0.957 60 G HN 0.735 nan 8.290 nan 0.000 0.461 61 M N 1.001 120.466 119.600 -0.224 0.000 2.721 61 M HA 0.682 5.178 4.480 0.026 0.000 0.271 61 M C -0.587 175.578 176.300 -0.225 0.000 1.259 61 M CA -0.863 54.322 55.300 -0.192 0.000 0.835 61 M CB 2.835 35.335 32.600 -0.166 0.000 1.689 61 M HN 0.707 nan 8.290 nan 0.000 0.470 62 Q N 1.376 121.046 119.800 -0.218 0.000 2.842 62 Q HA 0.548 4.903 4.340 0.026 0.000 0.215 62 Q C -2.252 173.610 176.000 -0.229 0.000 0.764 62 Q CA -0.248 55.414 55.803 -0.234 0.000 0.994 62 Q CB 1.507 30.126 28.738 -0.199 0.000 1.554 62 Q HN 0.880 nan 8.270 nan 0.000 0.475 63 A N 3.246 125.919 122.820 -0.245 0.000 2.279 63 A HA 0.798 5.134 4.320 0.026 0.000 0.303 63 A C -0.659 176.654 177.584 -0.452 0.000 1.108 63 A CA -0.556 51.280 52.037 -0.334 0.000 0.830 63 A CB 1.139 19.920 19.000 -0.365 0.000 1.106 63 A HN 0.701 nan 8.150 nan 0.000 0.493 64 R N 0.819 121.009 120.500 -0.516 0.000 2.439 64 R HA 0.506 4.862 4.340 0.026 0.000 0.310 64 R C -2.109 173.932 176.300 -0.431 0.000 0.955 64 R CA -0.312 55.552 56.100 -0.394 0.000 0.853 64 R CB 0.788 30.954 30.300 -0.224 0.000 1.171 64 R HN 0.702 nan 8.270 nan 0.000 0.449 65 Y N 1.530 121.820 120.300 -0.017 0.000 2.328 65 Y HA 0.268 4.833 4.550 0.025 0.000 0.337 65 Y C 0.523 176.439 175.900 0.028 0.000 0.966 65 Y CA -0.423 57.696 58.100 0.033 0.000 1.136 65 Y CB 2.253 40.760 38.460 0.079 0.000 1.170 65 Y HN 0.453 nan 8.280 nan 0.000 0.470 66 S N 3.700 119.495 115.700 0.158 0.000 2.528 66 S HA 0.324 4.810 4.470 0.026 0.000 0.277 66 S C 0.267 174.910 174.600 0.073 0.000 1.297 66 S CA -0.424 57.836 58.200 0.100 0.000 1.052 66 S CB 0.085 63.340 63.200 0.091 0.000 0.917 66 S HN 0.705 nan 8.310 nan 0.000 0.492 67 L N 5.593 126.849 121.223 0.055 0.000 3.094 67 L HA 0.334 4.689 4.340 0.026 0.000 0.254 67 L C 0.304 177.199 176.870 0.041 0.000 1.298 67 L CA -0.042 54.822 54.840 0.040 0.000 1.050 67 L CB -0.005 42.041 42.059 -0.022 0.000 1.420 67 L HN 0.433 nan 8.230 nan 0.000 0.548 68 R N 1.077 121.617 120.500 0.066 0.000 2.287 68 R HA 0.191 4.546 4.340 0.026 0.000 0.327 68 R C -0.340 176.019 176.300 0.099 0.000 1.109 68 R CA -0.431 55.707 56.100 0.063 0.000 1.013 68 R CB 0.439 30.770 30.300 0.050 0.000 1.126 68 R HN 0.164 nan 8.270 nan 0.000 0.503 69 D N 1.081 121.560 120.400 0.131 0.000 3.079 69 D HA -0.196 4.460 4.640 0.026 0.000 0.214 69 D C -0.235 176.167 176.300 0.170 0.000 1.145 69 D CA 1.796 55.885 54.000 0.148 0.000 0.958 69 D CB -0.549 40.309 40.800 0.097 0.000 1.117 69 D HN 0.806 nan 8.370 nan 0.000 0.416 70 E N -0.756 119.570 120.200 0.210 0.000 2.363 70 E HA 0.436 4.801 4.350 0.026 0.000 0.281 70 E C -1.453 175.268 176.600 0.202 0.000 0.953 70 E CA -0.844 55.675 56.400 0.198 0.000 0.778 70 E CB 1.194 31.002 29.700 0.180 0.000 1.220 70 E HN -0.074 nan 8.360 nan 0.000 0.431 71 F N 3.848 123.769 119.950 -0.048 0.000 2.394 71 F HA 0.377 4.920 4.527 0.026 0.000 0.340 71 F C -1.968 173.625 175.800 -0.344 0.000 1.105 71 F CA -2.286 55.585 58.000 -0.215 0.000 1.124 71 F CB 1.574 40.311 39.000 -0.438 0.000 1.145 71 F HN 0.253 nan 8.300 nan 0.000 0.505 72 P HA 0.111 nan 4.420 nan 0.000 0.260 72 P C -1.107 175.779 177.300 -0.689 0.000 1.651 72 P CA 0.005 62.341 63.100 -1.274 0.000 1.139 72 P CB 0.676 31.678 31.700 -1.164 0.000 1.756 73 L N 4.691 125.835 121.223 -0.131 0.000 2.325 73 L HA 0.284 4.639 4.340 0.026 0.000 0.281 73 L C 0.127 177.217 176.870 0.368 0.000 1.004 73 L CA -0.979 53.872 54.840 0.018 0.000 0.823 73 L CB 1.433 43.313 42.059 -0.298 0.000 1.236 73 L HN 0.203 nan 8.230 nan 0.000 0.415 74 L N 4.436 125.777 121.223 0.197 0.000 2.737 74 L HA -0.056 4.300 4.340 0.026 0.000 0.275 74 L C 1.526 178.549 176.870 0.255 0.000 1.179 74 L CA 1.009 55.954 54.840 0.176 0.000 0.970 74 L CB 0.489 42.531 42.059 -0.028 0.000 1.268 74 L HN 0.941 nan 8.230 nan 0.000 0.485 75 T N -1.485 113.174 114.554 0.174 0.000 2.939 75 T HA -0.119 4.247 4.350 0.026 0.000 0.254 75 T C 1.733 176.467 174.700 0.056 0.000 1.041 75 T CA 0.812 62.959 62.100 0.079 0.000 1.142 75 T CB -0.146 68.692 68.868 -0.051 0.000 0.874 75 T HN 0.671 nan 8.240 nan 0.000 0.452 76 T N -0.815 113.809 114.554 0.116 0.000 2.946 76 T HA 0.052 4.418 4.350 0.026 0.000 0.271 76 T C 0.661 175.461 174.700 0.167 0.000 1.104 76 T CA 0.741 62.974 62.100 0.222 0.000 1.114 76 T CB -0.349 68.614 68.868 0.157 0.000 0.867 76 T HN 0.531 nan 8.240 nan 0.000 0.513 77 K N 0.539 121.009 120.400 0.115 0.000 2.565 77 K HA 0.438 4.774 4.320 0.026 0.000 0.251 77 K C -0.829 175.843 176.600 0.121 0.000 0.956 77 K CA -0.920 55.428 56.287 0.101 0.000 0.809 77 K CB 1.906 34.456 32.500 0.083 0.000 1.267 77 K HN 0.081 nan 8.250 nan 0.000 0.438 78 R N 1.948 122.511 120.500 0.105 0.000 2.619 78 R HA 0.066 4.422 4.340 0.026 0.000 0.268 78 R C -1.190 175.249 176.300 0.232 0.000 0.990 78 R CA 0.409 56.605 56.100 0.161 0.000 1.092 78 R CB 0.368 30.722 30.300 0.090 0.000 0.935 78 R HN 0.246 nan 8.270 nan 0.000 0.415 79 V N 5.431 125.554 119.914 0.348 0.000 2.680 79 V HA 0.279 4.415 4.120 0.026 0.000 0.309 79 V C -0.127 176.220 176.094 0.423 0.000 1.052 79 V CA -0.821 61.674 62.300 0.325 0.000 0.908 79 V CB 1.527 33.491 31.823 0.235 0.000 1.001 79 V HN 0.712 nan 8.190 nan 0.000 0.431 80 F N 4.006 124.112 119.950 0.261 0.000 2.625 80 F HA 0.069 4.611 4.527 0.025 0.000 0.373 80 F C 1.319 177.247 175.800 0.212 0.000 1.158 80 F CA -1.041 57.102 58.000 0.239 0.000 1.354 80 F CB -0.739 38.412 39.000 0.251 0.000 1.692 80 F HN 0.853 nan 8.300 nan 0.000 0.634 81 W N 2.144 123.519 121.300 0.124 0.000 2.279 81 W HA -0.410 4.265 4.660 0.026 0.000 0.298 81 W C 1.921 178.303 176.519 -0.228 0.000 1.228 81 W CA 1.876 59.134 57.345 -0.144 0.000 1.230 81 W CB 0.099 29.464 29.460 -0.159 0.000 1.138 81 W HN 0.374 nan 8.180 nan 0.000 0.532 82 K N 0.083 120.341 120.400 -0.235 0.000 1.973 82 K HA -0.140 4.196 4.320 0.026 0.000 0.212 82 K C 2.346 178.497 176.600 -0.748 0.000 1.047 82 K CA 2.230 58.209 56.287 -0.514 0.000 0.937 82 K CB -1.142 31.162 32.500 -0.326 0.000 0.721 82 K HN 0.086 nan 8.250 nan 0.000 0.440 83 G N 0.515 108.636 108.800 -1.131 0.000 2.507 83 G HA2 -0.247 3.729 3.960 0.026 0.000 0.221 83 G HA3 -0.247 3.729 3.960 0.026 0.000 0.221 83 G C 1.451 176.201 174.900 -0.250 0.000 1.119 83 G CA 1.343 46.035 45.100 -0.680 0.000 0.751 83 G HN 0.255 nan 8.290 nan 0.000 0.574 84 V N 0.787 120.389 119.914 -0.520 0.000 2.270 84 V HA -0.083 4.052 4.120 0.026 0.000 0.245 84 V C 2.659 178.277 176.094 -0.793 0.000 1.043 84 V CA 1.219 62.981 62.300 -0.898 0.000 1.014 84 V CB -0.690 30.547 31.823 -0.976 0.000 0.645 84 V HN 0.259 nan 8.190 nan 0.000 0.447 85 L N 0.301 120.869 121.223 -1.091 0.000 2.017 85 L HA -0.118 4.238 4.340 0.026 0.000 0.208 85 L C 2.729 179.247 176.870 -0.587 0.000 1.073 85 L CA 2.051 56.264 54.840 -1.044 0.000 0.745 85 L CB -1.189 40.156 42.059 -1.189 0.000 0.894 85 L HN 0.404 nan 8.230 nan 0.000 0.432 86 E N -0.311 119.605 120.200 -0.473 0.000 2.051 86 E HA -0.243 4.123 4.350 0.026 0.000 0.192 86 E C 1.986 178.472 176.600 -0.191 0.000 0.991 86 E CA 0.939 57.163 56.400 -0.293 0.000 0.799 86 E CB -0.187 29.326 29.700 -0.311 0.000 0.748 86 E HN 0.540 nan 8.360 nan 0.000 0.449 87 E N 0.436 120.516 120.200 -0.200 0.000 2.070 87 E HA -0.212 4.154 4.350 0.026 0.000 0.197 87 E C 2.221 178.760 176.600 -0.102 0.000 1.004 87 E CA 0.823 57.160 56.400 -0.106 0.000 0.805 87 E CB -0.066 29.636 29.700 0.004 0.000 0.744 87 E HN 0.025 nan 8.360 nan 0.000 0.451 88 L N 0.734 121.882 121.223 -0.124 0.000 1.970 88 L HA -0.242 4.114 4.340 0.026 0.000 0.212 88 L C 2.412 179.304 176.870 0.037 0.000 1.071 88 L CA 1.631 56.456 54.840 -0.025 0.000 0.751 88 L CB -0.594 41.366 42.059 -0.165 0.000 0.889 88 L HN 0.204 nan 8.230 nan 0.000 0.432 89 L N -2.335 118.871 121.223 -0.028 0.000 2.129 89 L HA -0.279 4.077 4.340 0.026 0.000 0.212 89 L C 2.326 179.263 176.870 0.113 0.000 1.087 89 L CA 1.602 56.472 54.840 0.051 0.000 0.757 89 L CB -0.940 41.142 42.059 0.039 0.000 0.896 89 L HN 0.489 nan 8.230 nan 0.000 0.434 90 W N 0.233 121.461 121.300 -0.119 0.000 2.402 90 W HA -0.159 4.515 4.660 0.025 0.000 0.286 90 W C 2.216 178.680 176.519 -0.092 0.000 1.221 90 W CA 0.911 58.169 57.345 -0.145 0.000 1.257 90 W CB -0.210 29.091 29.460 -0.265 0.000 1.120 90 W HN -0.021 nan 8.180 nan 0.000 0.551 91 F N 0.501 120.297 119.950 -0.256 0.000 2.206 91 F HA -0.158 4.385 4.527 0.025 0.000 0.298 91 F C 2.242 177.838 175.800 -0.339 0.000 1.090 91 F CA 0.858 58.502 58.000 -0.595 0.000 1.323 91 F CB -1.182 37.353 39.000 -0.776 0.000 1.028 91 F HN -0.222 nan 8.300 nan 0.000 0.492 92 I N 0.169 120.835 120.570 0.161 0.000 2.226 92 I HA -0.284 3.901 4.170 0.026 0.000 0.245 92 I C 2.191 178.373 176.117 0.109 0.000 1.100 92 I CA 1.254 62.682 61.300 0.213 0.000 1.374 92 I CB -1.311 36.807 38.000 0.197 0.000 1.057 92 I HN 0.146 nan 8.210 nan 0.000 0.413 93 K N 0.568 120.992 120.400 0.041 0.000 2.113 93 K HA -0.138 4.197 4.320 0.026 0.000 0.208 93 K C 1.288 177.888 176.600 -0.001 0.000 1.047 93 K CA 1.204 57.504 56.287 0.021 0.000 0.928 93 K CB -0.347 32.151 32.500 -0.002 0.000 0.716 93 K HN 0.540 nan 8.250 nan 0.000 0.446 94 G N 1.653 110.396 108.800 -0.094 0.000 2.165 94 G HA2 -0.228 3.748 3.960 0.026 0.000 0.226 94 G HA3 -0.228 3.748 3.960 0.026 0.000 0.226 94 G C -0.149 174.666 174.900 -0.141 0.000 1.035 94 G CA 0.377 45.443 45.100 -0.055 0.000 0.744 94 G HN 0.311 nan 8.290 nan 0.000 0.501 95 S N -0.201 115.253 115.700 -0.410 0.000 2.475 95 S HA 0.644 5.129 4.470 0.026 0.000 0.281 95 S C 1.385 175.647 174.600 -0.563 0.000 1.198 95 S CA 0.843 58.793 58.200 -0.416 0.000 1.063 95 S CB 1.138 64.108 63.200 -0.384 0.000 0.972 95 S HN 1.265 nan 8.310 nan 0.000 0.486 96 T N 1.388 115.815 114.554 -0.210 0.000 3.134 96 T HA 0.248 4.614 4.350 0.026 0.000 0.260 96 T C 0.111 174.824 174.700 0.022 0.000 1.027 96 T CA -0.456 61.536 62.100 -0.180 0.000 0.913 96 T CB -0.601 68.182 68.868 -0.142 0.000 1.046 96 T HN 0.527 nan 8.240 nan 0.000 0.553 97 N N 1.043 119.841 118.700 0.164 0.000 2.589 97 N HA 0.598 5.354 4.740 0.026 0.000 0.232 97 N C 1.305 176.984 175.510 0.283 0.000 1.015 97 N CA 0.022 53.184 53.050 0.187 0.000 0.931 97 N CB 1.018 39.590 38.487 0.141 0.000 1.150 97 N HN 0.183 nan 8.380 nan 0.000 0.512 98 A N 4.441 127.358 122.820 0.163 0.000 1.958 98 A HA -0.223 4.112 4.320 0.026 0.000 0.221 98 A C 1.938 179.426 177.584 -0.159 0.000 1.178 98 A CA 1.422 53.436 52.037 -0.039 0.000 0.642 98 A CB -0.390 18.626 19.000 0.028 0.000 0.816 98 A HN 0.757 nan 8.150 nan 0.000 0.453 99 K N -0.674 119.698 120.400 -0.047 0.000 2.103 99 K HA -0.223 4.113 4.320 0.026 0.000 0.207 99 K C 1.965 178.511 176.600 -0.090 0.000 1.048 99 K CA 1.556 57.807 56.287 -0.060 0.000 0.930 99 K CB -0.217 32.276 32.500 -0.010 0.000 0.716 99 K HN 0.729 nan 8.250 nan 0.000 0.444 100 E N 0.918 121.103 120.200 -0.025 0.000 2.160 100 E HA -0.189 4.177 4.350 0.026 0.000 0.195 100 E C 1.845 178.325 176.600 -0.201 0.000 0.991 100 E CA 0.670 57.081 56.400 0.018 0.000 0.810 100 E CB 0.083 29.934 29.700 0.252 0.000 0.742 100 E HN 0.128 nan 8.360 nan 0.000 0.466 101 L N -0.048 120.793 121.223 -0.635 0.000 2.307 101 L HA 0.020 4.375 4.340 0.026 0.000 0.211 101 L C 2.066 178.611 176.870 -0.540 0.000 1.099 101 L CA 1.597 55.805 54.840 -1.053 0.000 0.816 101 L CB -0.215 40.503 42.059 -2.235 0.000 0.952 101 L HN 0.109 nan 8.230 nan 0.000 0.455 102 S N -1.186 114.293 115.700 -0.367 0.000 2.406 102 S HA -0.130 4.356 4.470 0.026 0.000 0.228 102 S C 1.934 176.447 174.600 -0.144 0.000 1.020 102 S CA 0.927 59.001 58.200 -0.210 0.000 0.965 102 S CB -1.012 62.106 63.200 -0.138 0.000 0.798 102 S HN 0.578 nan 8.310 nan 0.000 0.488 103 S N 2.902 118.522 115.700 -0.132 0.000 2.402 103 S HA -0.077 4.409 4.470 0.026 0.000 0.233 103 S C 1.357 175.911 174.600 -0.076 0.000 1.030 103 S CA 1.008 59.161 58.200 -0.079 0.000 1.003 103 S CB -0.457 62.710 63.200 -0.056 0.000 0.813 103 S HN 0.471 nan 8.310 nan 0.000 0.477 104 K N 1.322 121.654 120.400 -0.114 0.000 2.546 104 K HA 0.282 4.618 4.320 0.026 0.000 0.198 104 K C 1.125 177.668 176.600 -0.095 0.000 1.028 104 K CA 0.485 56.711 56.287 -0.101 0.000 1.150 104 K CB -0.819 31.602 32.500 -0.131 0.000 0.876 104 K HN 0.527 nan 8.250 nan 0.000 0.508 105 G N 0.787 109.543 108.800 -0.073 0.000 2.182 105 G HA2 -0.224 3.752 3.960 0.026 0.000 0.248 105 G HA3 -0.224 3.752 3.960 0.026 0.000 0.248 105 G C -0.213 174.683 174.900 -0.007 0.000 1.042 105 G CA 0.166 45.252 45.100 -0.023 0.000 0.775 105 G HN 0.137 nan 8.290 nan 0.000 0.501 106 V N -0.086 119.774 119.914 -0.089 0.000 2.525 106 V HA 0.565 4.701 4.120 0.026 0.000 0.299 106 V C 0.392 176.429 176.094 -0.095 0.000 1.034 106 V CA -0.878 61.362 62.300 -0.099 0.000 0.863 106 V CB 1.863 33.518 31.823 -0.281 0.000 0.999 106 V HN 0.282 nan 8.190 nan 0.000 0.423 107 K N 4.472 124.873 120.400 0.001 0.000 2.618 107 K HA 0.310 4.646 4.320 0.026 0.000 0.207 107 K C 1.105 177.676 176.600 -0.048 0.000 1.058 107 K CA -0.020 56.245 56.287 -0.036 0.000 1.086 107 K CB 0.735 33.231 32.500 -0.006 0.000 0.827 107 K HN 0.813 nan 8.250 nan 0.000 0.481 108 I N -3.261 117.264 120.570 -0.076 0.000 2.193 108 I HA -0.027 4.159 4.170 0.026 0.000 0.240 108 I C 1.392 177.409 176.117 -0.165 0.000 1.084 108 I CA 0.962 62.177 61.300 -0.141 0.000 1.365 108 I CB -0.269 37.590 38.000 -0.235 0.000 1.064 108 I HN 0.078 nan 8.210 nan 0.000 0.410 109 W N 2.119 123.269 121.300 -0.250 0.000 3.077 109 W HA 0.015 4.689 4.660 0.022 0.000 0.245 109 W C 1.255 177.654 176.519 -0.200 0.000 1.316 109 W CA 0.044 57.264 57.345 -0.209 0.000 1.537 109 W CB 0.068 29.371 29.460 -0.261 0.000 1.131 109 W HN 0.184 nan 8.180 nan 0.000 0.695 110 D N -0.305 120.099 120.400 0.007 0.000 2.363 110 D HA -0.030 4.626 4.640 0.026 0.000 0.226 110 D C 2.014 178.293 176.300 -0.035 0.000 1.020 110 D CA 0.722 54.710 54.000 -0.020 0.000 0.892 110 D CB -0.155 40.617 40.800 -0.046 0.000 0.900 110 D HN 0.154 nan 8.370 nan 0.000 0.531 111 A N 1.435 124.198 122.820 -0.094 0.000 1.841 111 A HA -0.241 4.094 4.320 0.026 0.000 0.216 111 A C 1.844 179.284 177.584 -0.239 0.000 1.199 111 A CA 1.483 53.403 52.037 -0.195 0.000 0.621 111 A CB -0.699 18.084 19.000 -0.362 0.000 0.835 111 A HN 0.203 nan 8.150 nan 0.000 0.445 112 N N 0.600 119.121 118.700 -0.300 0.000 2.573 112 N HA 0.056 4.812 4.740 0.026 0.000 0.187 112 N C 1.111 176.650 175.510 0.049 0.000 1.107 112 N CA 0.763 53.710 53.050 -0.171 0.000 0.918 112 N CB -0.397 38.065 38.487 -0.042 0.000 0.966 112 N HN 0.459 nan 8.380 nan 0.000 0.448 113 G N 0.206 109.030 108.800 0.040 0.000 3.180 113 G HA2 0.187 4.163 3.960 0.026 0.000 0.246 113 G HA3 0.187 4.163 3.960 0.026 0.000 0.246 113 G C -0.285 174.657 174.900 0.070 0.000 0.939 113 G CA -0.007 45.126 45.100 0.054 0.000 1.920 113 G HN 0.316 nan 8.290 nan 0.000 0.612 114 S N -1.621 114.145 115.700 0.109 0.000 2.567 114 S HA 0.358 4.844 4.470 0.026 0.000 0.270 114 S C 0.435 175.122 174.600 0.146 0.000 1.152 114 S CA -0.947 57.323 58.200 0.117 0.000 0.835 114 S CB 1.451 64.728 63.200 0.128 0.000 1.115 114 S HN 0.216 nan 8.310 nan 0.000 0.459 115 R N 0.206 120.774 120.500 0.114 0.000 2.339 115 R HA 0.047 4.403 4.340 0.026 0.000 0.199 115 R C 0.242 176.616 176.300 0.123 0.000 1.018 115 R CA 1.615 57.784 56.100 0.115 0.000 1.036 115 R CB -0.588 29.760 30.300 0.080 0.000 0.899 115 R HN 0.761 nan 8.270 nan 0.000 0.473 116 D N -0.642 119.838 120.400 0.134 0.000 2.137 116 D HA -0.107 4.549 4.640 0.026 0.000 0.202 116 D C 1.077 177.444 176.300 0.111 0.000 0.970 116 D CA 1.144 55.207 54.000 0.105 0.000 0.837 116 D CB -0.054 40.808 40.800 0.104 0.000 0.981 116 D HN 0.162 nan 8.370 nan 0.000 0.475 117 F N 0.704 120.702 119.950 0.081 0.000 2.149 117 F HA 0.054 4.596 4.527 0.024 0.000 0.294 117 F C 1.934 177.823 175.800 0.149 0.000 1.095 117 F CA 0.673 58.734 58.000 0.101 0.000 1.276 117 F CB -0.135 38.935 39.000 0.116 0.000 1.023 117 F HN -0.120 nan 8.300 nan 0.000 0.480 118 L N -0.155 121.308 121.223 0.399 0.000 1.978 118 L HA -0.316 4.040 4.340 0.026 0.000 0.218 118 L C 1.960 179.015 176.870 0.308 0.000 1.075 118 L CA 1.817 56.929 54.840 0.455 0.000 0.767 118 L CB -1.071 41.189 42.059 0.336 0.000 0.890 118 L HN 0.085 nan 8.230 nan 0.000 0.434 119 D N -0.629 119.865 120.400 0.156 0.000 2.178 119 D HA -0.162 4.494 4.640 0.026 0.000 0.201 119 D C 2.345 178.610 176.300 -0.058 0.000 0.980 119 D CA 1.376 55.395 54.000 0.033 0.000 0.842 119 D CB -0.230 40.588 40.800 0.030 0.000 0.948 119 D HN 0.214 nan 8.370 nan 0.000 0.472 120 S N -0.347 115.316 115.700 -0.062 0.000 2.440 120 S HA -0.094 4.391 4.470 0.026 0.000 0.238 120 S C 1.634 176.136 174.600 -0.163 0.000 1.010 120 S CA 0.755 58.861 58.200 -0.157 0.000 0.972 120 S CB -0.129 62.873 63.200 -0.330 0.000 0.774 120 S HN 0.277 nan 8.310 nan 0.000 0.501 121 L N -0.618 120.505 121.223 -0.167 0.000 2.556 121 L HA 0.414 4.770 4.340 0.026 0.000 0.226 121 L C 1.511 178.040 176.870 -0.570 0.000 1.089 121 L CA 0.330 54.987 54.840 -0.305 0.000 0.864 121 L CB -0.230 41.700 42.059 -0.216 0.000 1.067 121 L HN 0.473 nan 8.230 nan 0.000 0.477 122 G N 0.528 109.032 108.800 -0.494 0.000 2.237 122 G HA2 -0.186 3.790 3.960 0.026 0.000 0.153 122 G HA3 -0.186 3.790 3.960 0.026 0.000 0.153 122 G C -0.476 174.168 174.900 -0.428 0.000 1.039 122 G CA -0.756 44.097 45.100 -0.411 0.000 0.719 122 G HN 0.057 nan 8.290 nan 0.000 0.491 123 F N 1.867 121.837 119.950 0.033 0.000 2.361 123 F HA 0.580 5.123 4.527 0.026 0.000 0.364 123 F C 1.336 177.156 175.800 0.034 0.000 1.117 123 F CA -0.520 57.503 58.000 0.039 0.000 1.071 123 F CB 1.800 40.834 39.000 0.057 0.000 1.188 123 F HN 0.150 nan 8.300 nan 0.000 0.464 124 S N -0.080 115.744 115.700 0.206 0.000 2.517 124 S HA -0.058 4.427 4.470 0.026 0.000 0.228 124 S C 1.716 176.378 174.600 0.102 0.000 1.060 124 S CA 0.653 58.925 58.200 0.119 0.000 0.937 124 S CB -0.469 62.775 63.200 0.074 0.000 0.840 124 S HN 0.478 nan 8.310 nan 0.000 0.546 125 T N 1.911 116.524 114.554 0.097 0.000 2.897 125 T HA -0.010 4.356 4.350 0.026 0.000 0.271 125 T C 0.942 175.667 174.700 0.042 0.000 1.084 125 T CA 0.868 63.001 62.100 0.056 0.000 1.123 125 T CB -0.466 68.428 68.868 0.043 0.000 0.865 125 T HN 0.403 nan 8.240 nan 0.000 0.496 126 R N 2.906 123.446 120.500 0.068 0.000 2.474 126 R HA 0.017 4.373 4.340 0.026 0.000 0.339 126 R C -0.499 175.827 176.300 0.042 0.000 1.033 126 R CA 0.104 56.220 56.100 0.028 0.000 0.997 126 R CB -0.070 30.241 30.300 0.018 0.000 0.963 126 R HN 0.446 nan 8.270 nan 0.000 0.438 127 E N 4.749 124.959 120.200 0.017 0.000 2.351 127 E HA -0.039 4.327 4.350 0.026 0.000 0.266 127 E C -0.338 176.282 176.600 0.033 0.000 1.031 127 E CA -0.140 56.273 56.400 0.022 0.000 0.911 127 E CB 0.445 30.148 29.700 0.004 0.000 0.986 127 E HN 0.572 nan 8.360 nan 0.000 0.446 128 E N 2.199 122.428 120.200 0.048 0.000 2.812 128 E HA -0.156 4.209 4.350 0.026 0.000 0.276 128 E C 0.960 177.589 176.600 0.049 0.000 0.946 128 E CA 0.501 56.937 56.400 0.059 0.000 0.971 128 E CB -0.063 29.671 29.700 0.057 0.000 0.960 128 E HN 0.894 nan 8.360 nan 0.000 0.479 129 G N 2.334 111.170 108.800 0.059 0.000 2.284 129 G HA2 -0.298 3.678 3.960 0.026 0.000 0.230 129 G HA3 -0.298 3.678 3.960 0.026 0.000 0.230 129 G C 0.045 174.978 174.900 0.055 0.000 1.021 129 G CA 0.122 45.254 45.100 0.053 0.000 0.619 129 G HN 0.714 nan 8.290 nan 0.000 0.510 130 D N 1.448 121.872 120.400 0.040 0.000 2.368 130 D HA 0.301 4.957 4.640 0.026 0.000 0.268 130 D C 1.831 178.128 176.300 -0.004 0.000 1.298 130 D CA -0.022 53.990 54.000 0.019 0.000 0.938 130 D CB 0.087 40.886 40.800 -0.002 0.000 1.101 130 D HN 0.337 nan 8.370 nan 0.000 0.509 131 L N 2.961 124.170 121.223 -0.024 0.000 2.554 131 L HA 0.185 4.540 4.340 0.026 0.000 0.226 131 L C 1.592 178.357 176.870 -0.175 0.000 1.137 131 L CA 0.251 55.051 54.840 -0.066 0.000 0.863 131 L CB -0.781 41.167 42.059 -0.186 0.000 0.985 131 L HN 0.615 nan 8.230 nan 0.000 0.451 132 G N 1.115 109.784 108.800 -0.218 0.000 2.741 132 G HA2 -0.217 3.758 3.960 0.026 0.000 0.222 132 G HA3 -0.217 3.758 3.960 0.026 0.000 0.222 132 G C -2.272 172.015 174.900 -1.023 0.000 1.364 132 G CA -0.400 44.399 45.100 -0.502 0.000 0.866 132 G HN 0.095 nan 8.290 nan 0.000 0.555 133 P HA 0.171 nan 4.420 nan 0.000 0.271 133 P C 1.340 178.385 177.300 -0.425 0.000 1.601 133 P CA 0.670 63.061 63.100 -1.181 0.000 0.856 133 P CB -1.017 30.181 31.700 -0.836 0.000 1.820 134 V N -2.254 117.415 119.914 -0.408 0.000 4.036 134 V HA -0.144 3.991 4.120 0.026 0.000 0.279 134 V C 1.761 177.702 176.094 -0.256 0.000 0.989 134 V CA 0.212 62.335 62.300 -0.295 0.000 1.003 134 V CB -1.515 30.165 31.823 -0.238 0.000 1.209 134 V HN 0.045 nan 8.190 nan 0.000 0.447 135 Y N 1.352 121.498 120.300 -0.257 0.000 2.036 135 Y HA -0.034 4.534 4.550 0.030 0.000 0.273 135 Y C 2.862 178.289 175.900 -0.789 0.000 1.135 135 Y CA 2.252 60.013 58.100 -0.565 0.000 1.106 135 Y CB -1.501 36.256 38.460 -1.171 0.000 0.976 135 Y HN 0.713 nan 8.280 nan 0.000 0.483 136 G N -0.394 107.993 108.800 -0.688 0.000 2.503 136 G HA2 -0.352 3.623 3.960 0.026 0.000 0.221 136 G HA3 -0.352 3.623 3.960 0.026 0.000 0.221 136 G C 1.556 176.386 174.900 -0.118 0.000 1.131 136 G CA 1.167 45.973 45.100 -0.490 0.000 0.756 136 G HN 0.434 nan 8.290 nan 0.000 0.572 137 F N 1.023 120.825 119.950 -0.247 0.000 2.234 137 F HA 0.004 4.545 4.527 0.024 0.000 0.299 137 F C 2.690 178.466 175.800 -0.040 0.000 1.087 137 F CA 1.540 59.441 58.000 -0.164 0.000 1.340 137 F CB 0.073 38.851 39.000 -0.370 0.000 1.031 137 F HN 0.098 nan 8.300 nan 0.000 0.500 138 Q N -0.813 118.916 119.800 -0.118 0.000 2.123 138 Q HA -0.128 4.228 4.340 0.026 0.000 0.196 138 Q C 2.134 178.264 176.000 0.217 0.000 0.958 138 Q CA 1.192 56.984 55.803 -0.019 0.000 0.841 138 Q CB -1.060 27.766 28.738 0.147 0.000 0.915 138 Q HN 0.472 nan 8.270 nan 0.000 0.455 139 W N 2.191 123.468 121.300 -0.039 0.000 2.317 139 W HA -0.141 4.534 4.660 0.025 0.000 0.318 139 W C 2.250 178.714 176.519 -0.091 0.000 1.227 139 W CA 1.157 58.478 57.345 -0.039 0.000 1.269 139 W CB -0.448 28.972 29.460 -0.068 0.000 1.155 139 W HN 0.186 nan 8.180 nan 0.000 0.484 140 R N -2.069 118.495 120.500 0.106 0.000 2.156 140 R HA 0.045 4.401 4.340 0.026 0.000 0.207 140 R C 0.170 176.137 176.300 -0.554 0.000 1.040 140 R CA 0.856 56.842 56.100 -0.190 0.000 1.013 140 R CB -0.498 29.705 30.300 -0.160 0.000 0.931 140 R HN 0.266 nan 8.270 nan 0.000 0.465 141 H N -0.067 118.859 119.070 -0.240 0.000 2.439 141 H HA 0.162 4.733 4.556 0.025 0.000 0.230 141 H C -0.994 173.979 175.328 -0.590 0.000 1.420 141 H CA -0.777 55.008 56.048 -0.438 0.000 1.305 141 H CB -0.230 29.108 29.762 -0.707 0.000 1.667 141 H HN -0.040 nan 8.280 nan 0.000 0.515 142 F N 1.423 121.209 119.950 -0.273 0.000 2.572 142 F HA 0.277 4.820 4.527 0.026 0.000 0.370 142 F C 1.555 177.265 175.800 -0.150 0.000 1.103 142 F CA 1.571 59.453 58.000 -0.197 0.000 1.286 142 F CB 0.691 39.643 39.000 -0.079 0.000 1.105 142 F HN 0.653 nan 8.300 nan 0.000 0.583 143 G N 3.685 111.894 108.800 -0.985 0.000 2.196 143 G HA2 -0.255 3.721 3.960 0.026 0.000 0.268 143 G HA3 -0.255 3.721 3.960 0.026 0.000 0.268 143 G C 0.396 175.193 174.900 -0.171 0.000 0.975 143 G CA 0.247 45.040 45.100 -0.511 0.000 0.648 143 G HN 1.297 nan 8.290 nan 0.000 0.538 144 A N -0.440 122.270 122.820 -0.184 0.000 2.448 144 A HA 0.521 4.857 4.320 0.026 0.000 0.239 144 A C 0.585 178.347 177.584 0.296 0.000 1.080 144 A CA 0.329 52.401 52.037 0.059 0.000 0.779 144 A CB 0.307 19.307 19.000 0.000 0.000 1.026 144 A HN 0.278 nan 8.150 nan 0.000 0.499 145 E N 0.441 120.835 120.200 0.323 0.000 2.105 145 E HA 0.284 4.650 4.350 0.026 0.000 0.285 145 E C -1.332 175.539 176.600 0.453 0.000 1.055 145 E CA 0.094 56.675 56.400 0.301 0.000 0.843 145 E CB 0.206 30.009 29.700 0.173 0.000 1.067 145 E HN 0.448 nan 8.360 nan 0.000 0.398 146 Y N 4.298 124.720 120.300 0.203 0.000 2.299 146 Y HA 0.150 4.716 4.550 0.027 0.000 0.326 146 Y C 1.074 176.990 175.900 0.028 0.000 1.164 146 Y CA 0.132 58.251 58.100 0.030 0.000 1.234 146 Y CB 0.705 38.895 38.460 -0.450 0.000 1.219 146 Y HN 0.393 nan 8.280 nan 0.000 0.497 147 R N 2.001 122.264 120.500 -0.394 0.000 2.191 147 R HA 0.268 4.624 4.340 0.026 0.000 0.187 147 R C -0.592 175.411 176.300 -0.496 0.000 1.078 147 R CA 0.779 56.688 56.100 -0.319 0.000 1.139 147 R CB -0.543 29.588 30.300 -0.281 0.000 1.120 147 R HN 0.850 nan 8.270 nan 0.000 0.536 148 D N -2.434 117.484 120.400 -0.803 0.000 2.827 148 D HA 0.003 4.659 4.640 0.026 0.000 0.336 148 D C 0.692 176.694 176.300 -0.497 0.000 1.374 148 D CA -0.577 53.036 54.000 -0.644 0.000 0.794 148 D CB -0.029 40.617 40.800 -0.255 0.000 1.364 148 D HN -0.113 nan 8.370 nan 0.000 0.464 149 M N -0.020 119.474 119.600 -0.177 0.000 2.147 149 M HA -0.279 4.217 4.480 0.026 0.000 0.253 149 M C 1.290 177.585 176.300 -0.009 0.000 1.075 149 M CA 2.452 57.732 55.300 -0.033 0.000 1.085 149 M CB -0.489 32.110 32.600 -0.002 0.000 1.305 149 M HN 0.588 nan 8.290 nan 0.000 0.409 150 E N 0.207 120.364 120.200 -0.072 0.000 2.077 150 E HA -0.067 4.299 4.350 0.026 0.000 0.193 150 E C 0.617 177.128 176.600 -0.148 0.000 0.989 150 E CA 0.910 57.261 56.400 -0.082 0.000 0.800 150 E CB -0.195 29.449 29.700 -0.093 0.000 0.746 150 E HN 0.487 nan 8.360 nan 0.000 0.452 151 S N 1.680 117.197 115.700 -0.305 0.000 2.554 151 S HA -0.086 4.399 4.470 0.026 0.000 0.290 151 S C 0.125 174.346 174.600 -0.632 0.000 1.309 151 S CA -0.151 57.717 58.200 -0.553 0.000 1.047 151 S CB 0.327 63.002 63.200 -0.874 0.000 0.828 151 S HN 0.159 nan 8.310 nan 0.000 0.509 152 D N 0.799 120.927 120.400 -0.453 0.000 2.402 152 D HA 0.134 4.789 4.640 0.026 0.000 0.235 152 D C -0.406 175.711 176.300 -0.306 0.000 1.226 152 D CA -0.313 53.533 54.000 -0.257 0.000 0.918 152 D CB -0.172 40.548 40.800 -0.133 0.000 1.043 152 D HN 0.535 nan 8.370 nan 0.000 0.506 153 Y N 1.718 121.963 120.300 -0.092 0.000 2.462 153 Y HA 0.099 4.665 4.550 0.026 0.000 0.293 153 Y C 1.576 177.531 175.900 0.091 0.000 1.195 153 Y CA -0.340 57.684 58.100 -0.127 0.000 1.276 153 Y CB -0.120 38.011 38.460 -0.547 0.000 1.082 153 Y HN 0.267 nan 8.280 nan 0.000 0.514 154 S N 0.654 116.493 115.700 0.231 0.000 2.626 154 S HA 0.197 4.683 4.470 0.026 0.000 0.303 154 S C 1.521 176.237 174.600 0.193 0.000 1.256 154 S CA 0.912 59.257 58.200 0.242 0.000 1.069 154 S CB -0.141 63.136 63.200 0.130 0.000 0.807 154 S HN 0.925 nan 8.310 nan 0.000 0.500 155 G N 3.731 112.639 108.800 0.180 0.000 2.196 155 G HA2 -0.271 3.705 3.960 0.026 0.000 0.268 155 G HA3 -0.271 3.705 3.960 0.026 0.000 0.268 155 G C 0.044 175.029 174.900 0.140 0.000 0.975 155 G CA 0.652 45.823 45.100 0.118 0.000 0.648 155 G HN 0.787 nan 8.290 nan 0.000 0.538 156 Q N 0.443 120.385 119.800 0.237 0.000 2.441 156 Q HA 0.505 4.860 4.340 0.026 0.000 0.234 156 Q C 0.832 176.965 176.000 0.222 0.000 1.078 156 Q CA 0.527 56.471 55.803 0.235 0.000 0.907 156 Q CB 0.723 29.638 28.738 0.295 0.000 1.269 156 Q HN 1.392 nan 8.270 nan 0.000 0.502 157 G N 0.216 109.088 108.800 0.119 0.000 2.396 157 G HA2 -0.171 3.805 3.960 0.026 0.000 0.254 157 G HA3 -0.171 3.805 3.960 0.026 0.000 0.254 157 G C -1.288 173.645 174.900 0.054 0.000 1.248 157 G CA -0.980 44.163 45.100 0.072 0.000 1.033 157 G HN 0.350 nan 8.290 nan 0.000 0.502 158 V N 1.450 121.409 119.914 0.075 0.000 2.334 158 V HA 0.458 4.594 4.120 0.026 0.000 0.281 158 V C -0.392 175.712 176.094 0.017 0.000 1.016 158 V CA -0.281 62.059 62.300 0.066 0.000 0.832 158 V CB 1.505 33.406 31.823 0.129 0.000 0.999 158 V HN 0.719 nan 8.190 nan 0.000 0.439 159 D N 4.065 124.434 120.400 -0.050 0.000 2.483 159 D HA 0.151 4.806 4.640 0.026 0.000 0.220 159 D C 1.283 177.552 176.300 -0.052 0.000 1.173 159 D CA 0.077 54.028 54.000 -0.081 0.000 0.964 159 D CB 0.959 41.688 40.800 -0.119 0.000 1.046 159 D HN 0.601 nan 8.370 nan 0.000 0.517 160 Q N 1.404 121.182 119.800 -0.037 0.000 2.152 160 Q HA -0.210 4.146 4.340 0.026 0.000 0.206 160 Q C 1.731 177.665 176.000 -0.110 0.000 0.985 160 Q CA 0.997 56.753 55.803 -0.079 0.000 0.863 160 Q CB 0.076 28.760 28.738 -0.092 0.000 0.904 160 Q HN 0.429 nan 8.270 nan 0.000 0.422 161 L N 1.067 122.228 121.223 -0.104 0.000 1.944 161 L HA -0.303 4.053 4.340 0.026 0.000 0.218 161 L C 2.489 179.292 176.870 -0.111 0.000 1.075 161 L CA 2.414 57.170 54.840 -0.140 0.000 0.767 161 L CB -0.960 41.075 42.059 -0.039 0.000 0.890 161 L HN 0.198 nan 8.230 nan 0.000 0.434 162 Q N -0.000 119.761 119.800 -0.065 0.000 2.014 162 Q HA -0.256 4.100 4.340 0.026 0.000 0.207 162 Q C 2.323 178.282 176.000 -0.068 0.000 0.993 162 Q CA 2.176 57.946 55.803 -0.055 0.000 0.850 162 Q CB -0.466 28.250 28.738 -0.036 0.000 0.916 162 Q HN 0.465 nan 8.270 nan 0.000 0.417 163 R N -0.642 119.819 120.500 -0.065 0.000 2.276 163 R HA -0.132 4.223 4.340 0.026 0.000 0.243 163 R C 2.117 178.369 176.300 -0.079 0.000 1.161 163 R CA 1.073 57.135 56.100 -0.063 0.000 1.007 163 R CB -0.308 29.958 30.300 -0.057 0.000 0.867 163 R HN 0.217 nan 8.270 nan 0.000 0.472 164 V N 0.386 120.235 119.914 -0.109 0.000 2.331 164 V HA -0.149 3.986 4.120 0.026 0.000 0.242 164 V C 1.862 177.856 176.094 -0.167 0.000 1.034 164 V CA 1.375 63.589 62.300 -0.144 0.000 1.027 164 V CB -0.060 31.644 31.823 -0.199 0.000 0.667 164 V HN 0.120 nan 8.190 nan 0.000 0.457 165 I N 0.275 120.745 120.570 -0.166 0.000 2.361 165 I HA -0.192 3.994 4.170 0.026 0.000 0.251 165 I C 2.065 178.126 176.117 -0.093 0.000 1.133 165 I CA 1.364 62.578 61.300 -0.143 0.000 1.413 165 I CB -0.593 37.347 38.000 -0.100 0.000 1.073 165 I HN 0.272 nan 8.210 nan 0.000 0.424 166 D N 0.411 120.765 120.400 -0.076 0.000 2.087 166 D HA -0.167 4.488 4.640 0.026 0.000 0.192 166 D C 2.305 178.571 176.300 -0.055 0.000 0.993 166 D CA 1.811 55.778 54.000 -0.055 0.000 0.828 166 D CB -0.407 40.365 40.800 -0.046 0.000 0.968 166 D HN 0.207 nan 8.370 nan 0.000 0.448 167 T N 0.503 115.021 114.554 -0.061 0.000 2.915 167 T HA -0.024 4.341 4.350 0.026 0.000 0.269 167 T C 2.041 176.705 174.700 -0.060 0.000 1.071 167 T CA 0.260 62.328 62.100 -0.054 0.000 1.132 167 T CB -0.131 68.708 68.868 -0.048 0.000 0.878 167 T HN 0.134 nan 8.240 nan 0.000 0.479 168 I N 0.358 120.880 120.570 -0.079 0.000 2.614 168 I HA -0.131 4.055 4.170 0.026 0.000 0.258 168 I C 2.351 178.428 176.117 -0.066 0.000 1.189 168 I CA 1.234 62.485 61.300 -0.082 0.000 1.462 168 I CB -0.102 37.826 38.000 -0.120 0.000 1.092 168 I HN 0.183 nan 8.210 nan 0.000 0.442 169 K N -0.025 120.340 120.400 -0.058 0.000 2.121 169 K HA -0.036 4.300 4.320 0.026 0.000 0.203 169 K C 2.221 178.796 176.600 -0.042 0.000 1.041 169 K CA 1.532 57.790 56.287 -0.047 0.000 0.969 169 K CB -0.272 32.203 32.500 -0.042 0.000 0.799 169 K HN 0.359 nan 8.250 nan 0.000 0.456 170 T N 1.649 116.180 114.554 -0.039 0.000 2.529 170 T HA -0.165 4.200 4.350 0.026 0.000 0.261 170 T C 0.848 175.526 174.700 -0.036 0.000 1.110 170 T CA 1.341 63.420 62.100 -0.034 0.000 1.192 170 T CB -0.521 68.328 68.868 -0.031 0.000 0.864 170 T HN 0.187 nan 8.240 nan 0.000 0.407 171 N N 1.531 120.207 118.700 -0.039 0.000 2.664 171 N HA 0.264 5.019 4.740 0.026 0.000 0.257 171 N C -2.802 172.678 175.510 -0.050 0.000 1.108 171 N CA -2.003 51.023 53.050 -0.041 0.000 0.822 171 N CB 1.780 40.246 38.487 -0.034 0.000 1.199 171 N HN 0.294 nan 8.380 nan 0.000 0.529 172 P HA 0.030 nan 4.420 nan 0.000 0.247 172 P C 0.051 177.287 177.300 -0.108 0.000 1.225 172 P CA 0.465 63.518 63.100 -0.078 0.000 0.768 172 P CB 0.462 32.114 31.700 -0.080 0.000 1.020 173 D N -0.103 120.244 120.400 -0.088 0.000 2.346 173 D HA -0.045 4.610 4.640 0.026 0.000 0.206 173 D C 0.377 176.636 176.300 -0.069 0.000 1.001 173 D CA 0.047 53.989 54.000 -0.097 0.000 0.871 173 D CB -0.198 40.562 40.800 -0.068 0.000 0.943 173 D HN 0.052 nan 8.370 nan 0.000 0.518 174 D N 0.198 120.570 120.400 -0.048 0.000 2.389 174 D HA -0.038 4.617 4.640 0.026 0.000 0.247 174 D C 0.002 176.300 176.300 -0.003 0.000 1.128 174 D CA -0.178 53.808 54.000 -0.023 0.000 0.884 174 D CB 0.583 41.370 40.800 -0.020 0.000 1.194 174 D HN 0.065 nan 8.370 nan 0.000 0.441 175 R N 3.668 124.180 120.500 0.019 0.000 3.559 175 R HA 0.364 4.720 4.340 0.026 0.000 0.273 175 R C -0.073 176.248 176.300 0.035 0.000 1.423 175 R CA -0.501 55.631 56.100 0.053 0.000 1.581 175 R CB 0.044 30.388 30.300 0.074 0.000 1.338 175 R HN 0.406 nan 8.270 nan 0.000 0.667 176 R N 1.096 121.613 120.500 0.028 0.000 2.534 176 R HA 0.210 4.565 4.340 0.026 0.000 0.438 176 R C -0.517 175.794 176.300 0.020 0.000 0.913 176 R CA -0.358 55.750 56.100 0.012 0.000 1.130 176 R CB 0.543 30.839 30.300 -0.006 0.000 1.611 176 R HN 0.216 nan 8.270 nan 0.000 0.571 177 I N 1.905 122.510 120.570 0.058 0.000 2.280 177 I HA 0.138 4.324 4.170 0.026 0.000 0.287 177 I C -0.240 175.953 176.117 0.127 0.000 1.121 177 I CA 0.242 61.597 61.300 0.092 0.000 1.798 177 I CB -0.416 37.683 38.000 0.166 0.000 1.489 177 I HN -0.049 nan 8.210 nan 0.000 0.805 178 I N 3.345 123.945 120.570 0.051 0.000 2.412 178 I HA 0.374 4.559 4.170 0.026 0.000 0.296 178 I C 0.167 176.287 176.117 0.006 0.000 0.987 178 I CA -0.572 60.749 61.300 0.036 0.000 1.180 178 I CB 1.593 39.589 38.000 -0.007 0.000 1.340 178 I HN 0.325 nan 8.210 nan 0.000 0.455 179 M N 6.703 126.319 119.600 0.026 0.000 2.741 179 M HA 0.358 4.853 4.480 0.026 0.000 0.283 179 M C -1.032 175.298 176.300 0.049 0.000 1.176 179 M CA -0.129 55.149 55.300 -0.037 0.000 1.139 179 M CB 0.330 32.850 32.600 -0.133 0.000 1.234 179 M HN 0.662 nan 8.290 nan 0.000 0.497 180 C N 3.176 122.496 119.300 0.032 0.000 2.619 180 C HA 0.512 4.987 4.460 0.026 0.000 0.389 180 C C 1.517 176.685 174.990 0.296 0.000 1.314 180 C CA 0.144 59.242 59.018 0.133 0.000 1.678 180 C CB -0.855 26.888 27.740 0.006 0.000 2.398 180 C HN 0.883 nan 8.230 nan 0.000 0.582 181 A N 6.110 129.184 122.820 0.422 0.000 2.345 181 A HA 0.196 4.531 4.320 0.026 0.000 0.225 181 A C 0.345 178.125 177.584 0.328 0.000 1.243 181 A CA -0.222 52.076 52.037 0.434 0.000 0.875 181 A CB 0.077 19.414 19.000 0.561 0.000 0.929 181 A HN 0.901 nan 8.150 nan 0.000 0.502 182 W N 1.034 122.473 121.300 0.231 0.000 2.478 182 W HA 0.585 5.253 4.660 0.014 0.000 0.318 182 W C -1.420 175.242 176.519 0.239 0.000 1.062 182 W CA -0.723 56.730 57.345 0.179 0.000 1.210 182 W CB 1.220 30.782 29.460 0.170 0.000 1.325 182 W HN 0.195 nan 8.180 nan 0.000 0.496 183 N N 6.916 125.542 118.700 -0.123 0.000 2.549 183 N HA 0.265 5.021 4.740 0.026 0.000 0.290 183 N C -2.236 173.180 175.510 -0.157 0.000 1.122 183 N CA -1.739 51.308 53.050 -0.004 0.000 0.885 183 N CB 2.373 40.766 38.487 -0.157 0.000 1.455 183 N HN -0.014 nan 8.380 nan 0.000 0.521 184 P HA -0.067 nan 4.420 nan 0.000 0.221 184 P C 1.011 178.313 177.300 0.002 0.000 1.145 184 P CA 0.894 64.033 63.100 0.065 0.000 0.795 184 P CB 0.407 32.218 31.700 0.184 0.000 0.775 185 R N -0.355 120.133 120.500 -0.020 0.000 2.223 185 R HA 0.002 4.358 4.340 0.026 0.000 0.198 185 R C 0.082 176.345 176.300 -0.061 0.000 0.984 185 R CA 0.842 56.928 56.100 -0.023 0.000 1.018 185 R CB 0.021 30.313 30.300 -0.014 0.000 0.945 185 R HN 0.027 nan 8.270 nan 0.000 0.479 186 D N 0.270 120.596 120.400 -0.123 0.000 2.463 186 D HA 0.117 4.773 4.640 0.026 0.000 0.224 186 D C 1.084 177.262 176.300 -0.203 0.000 1.174 186 D CA 0.018 53.924 54.000 -0.157 0.000 0.829 186 D CB 0.625 41.314 40.800 -0.184 0.000 0.993 186 D HN 0.196 nan 8.370 nan 0.000 0.497 187 L N 0.978 122.094 121.223 -0.177 0.000 2.189 187 L HA 0.092 4.448 4.340 0.026 0.000 0.199 187 L C -0.413 176.412 176.870 -0.074 0.000 1.074 187 L CA 0.467 55.188 54.840 -0.199 0.000 0.783 187 L CB -1.211 40.718 42.059 -0.216 0.000 0.955 187 L HN 0.000 nan 8.230 nan 0.000 0.460 188 P HA -0.153 nan 4.420 nan 0.000 0.221 188 P C 1.502 178.890 177.300 0.147 0.000 1.145 188 P CA 1.493 64.631 63.100 0.063 0.000 0.795 188 P CB 0.176 31.911 31.700 0.058 0.000 0.775 189 L N -2.721 118.539 121.223 0.061 0.000 2.408 189 L HA 0.230 4.586 4.340 0.026 0.000 0.215 189 L C 1.879 178.675 176.870 -0.124 0.000 1.081 189 L CA -0.085 54.770 54.840 0.026 0.000 0.840 189 L CB -0.528 41.501 42.059 -0.049 0.000 1.002 189 L HN -0.037 nan 8.230 nan 0.000 0.468 190 M N 0.217 119.738 119.600 -0.131 0.000 2.252 190 M HA 0.047 4.543 4.480 0.026 0.000 0.321 190 M C 1.262 177.544 176.300 -0.030 0.000 1.070 190 M CA 0.238 55.434 55.300 -0.175 0.000 1.143 190 M CB 1.329 33.809 32.600 -0.201 0.000 1.498 190 M HN 0.205 nan 8.290 nan 0.000 0.445 191 A N 4.072 126.890 122.820 -0.003 0.000 1.909 191 A HA 0.180 4.516 4.320 0.026 0.000 0.215 191 A C 0.548 178.268 177.584 0.226 0.000 1.392 191 A CA 0.518 52.652 52.037 0.162 0.000 0.599 191 A CB -0.336 18.785 19.000 0.201 0.000 1.029 191 A HN 0.734 nan 8.150 nan 0.000 0.480 192 L N 1.521 122.939 121.223 0.324 0.000 2.255 192 L HA 0.344 4.700 4.340 0.026 0.000 0.289 192 L C -2.431 174.572 176.870 0.222 0.000 1.046 192 L CA -2.305 52.694 54.840 0.265 0.000 0.816 192 L CB 1.280 43.436 42.059 0.161 0.000 1.197 192 L HN 0.169 nan 8.230 nan 0.000 0.427 193 P HA -0.045 nan 4.420 nan 0.000 0.264 193 P C -2.469 174.894 177.300 0.104 0.000 1.173 193 P CA -0.453 62.649 63.100 0.003 0.000 0.761 193 P CB -0.156 31.588 31.700 0.074 0.000 0.794 194 P HA -0.030 nan 4.420 nan 0.000 0.256 194 P C 0.068 177.652 177.300 0.475 0.000 1.189 194 P CA 0.465 63.663 63.100 0.163 0.000 0.808 194 P CB -0.196 31.600 31.700 0.161 0.000 0.793 195 C N 3.712 123.261 119.300 0.414 0.000 2.480 195 C HA 0.099 4.575 4.460 0.026 0.000 0.317 195 C C 0.413 175.363 174.990 -0.067 0.000 1.300 195 C CA 0.144 59.231 59.018 0.116 0.000 1.706 195 C CB -1.801 25.909 27.740 -0.051 0.000 1.840 195 C HN 0.545 nan 8.230 nan 0.000 0.596 196 H N -1.225 118.155 119.070 0.517 0.000 2.643 196 H HA 0.233 4.805 4.556 0.028 0.000 0.229 196 H C 0.894 176.496 175.328 0.457 0.000 1.410 196 H CA 0.129 56.410 56.048 0.388 0.000 1.458 196 H CB -0.172 29.842 29.762 0.419 0.000 1.792 196 H HN 0.185 nan 8.280 nan 0.000 0.563 197 A N 2.037 125.155 122.820 0.495 0.000 1.909 197 A HA -0.094 4.242 4.320 0.026 0.000 0.221 197 A C 0.943 178.792 177.584 0.441 0.000 1.223 197 A CA 2.480 54.812 52.037 0.492 0.000 0.658 197 A CB -0.174 19.019 19.000 0.323 0.000 0.831 197 A HN 0.526 nan 8.150 nan 0.000 0.462 198 L N -6.153 115.292 121.223 0.369 0.000 2.892 198 L HA 0.669 5.025 4.340 0.026 0.000 0.269 198 L C -0.699 176.280 176.870 0.182 0.000 1.058 198 L CA -0.759 54.238 54.840 0.261 0.000 0.923 198 L CB 1.417 43.576 42.059 0.166 0.000 1.518 198 L HN 0.809 nan 8.230 nan 0.000 0.402 199 C N -0.134 119.233 119.300 0.112 0.000 2.985 199 C HA 0.856 5.331 4.460 0.026 0.000 0.314 199 C C -1.122 173.862 174.990 -0.010 0.000 1.215 199 C CA -0.206 58.828 59.018 0.026 0.000 1.414 199 C CB 1.649 29.406 27.740 0.028 0.000 1.842 199 C HN 1.226 nan 8.230 nan 0.000 0.477 200 Q N 1.795 121.541 119.800 -0.090 0.000 2.337 200 Q HA 0.663 5.018 4.340 0.026 0.000 0.270 200 Q C -1.857 174.057 176.000 -0.144 0.000 1.043 200 Q CA -0.413 55.365 55.803 -0.042 0.000 0.794 200 Q CB 1.579 30.306 28.738 -0.017 0.000 1.281 200 Q HN 0.756 nan 8.270 nan 0.000 0.446 201 F N 2.553 122.540 119.950 0.061 0.000 2.399 201 F HA 0.436 4.979 4.527 0.026 0.000 0.334 201 F C -0.669 175.218 175.800 0.146 0.000 1.097 201 F CA -0.314 57.737 58.000 0.086 0.000 1.076 201 F CB 1.142 40.161 39.000 0.033 0.000 1.162 201 F HN 0.494 nan 8.300 nan 0.000 0.495 202 Y N 2.543 122.948 120.300 0.176 0.000 2.421 202 Y HA 0.694 5.259 4.550 0.026 0.000 0.339 202 Y C -1.814 174.142 175.900 0.094 0.000 0.996 202 Y CA -0.880 57.276 58.100 0.093 0.000 1.046 202 Y CB 1.497 39.976 38.460 0.032 0.000 1.226 202 Y HN 0.367 nan 8.280 nan 0.000 0.445 203 V N 6.414 126.146 119.914 -0.303 0.000 2.823 203 V HA 0.839 4.975 4.120 0.026 0.000 0.312 203 V C -1.318 174.508 176.094 -0.448 0.000 1.072 203 V CA -0.782 61.376 62.300 -0.237 0.000 0.937 203 V CB 2.069 33.822 31.823 -0.116 0.000 1.013 203 V HN 0.626 nan 8.190 nan 0.000 0.430 204 V N 4.075 123.851 119.914 -0.229 0.000 2.915 204 V HA 0.394 4.530 4.120 0.026 0.000 0.282 204 V C -0.793 175.265 176.094 -0.061 0.000 1.445 204 V CA -0.844 61.349 62.300 -0.179 0.000 0.953 204 V CB 2.179 33.891 31.823 -0.184 0.000 1.140 204 V HN 0.981 nan 8.190 nan 0.000 0.440 205 N N 3.006 121.676 118.700 -0.049 0.000 2.714 205 N HA -0.162 4.593 4.740 0.026 0.000 0.253 205 N C 0.635 176.133 175.510 -0.020 0.000 1.024 205 N CA 1.337 54.373 53.050 -0.023 0.000 0.726 205 N CB -1.159 37.327 38.487 -0.003 0.000 0.908 205 N HN 0.976 nan 8.380 nan 0.000 0.542 206 S N -2.144 113.537 115.700 -0.032 0.000 3.350 206 S HA -0.244 4.241 4.470 0.026 0.000 0.341 206 S C 0.088 174.678 174.600 -0.016 0.000 1.176 206 S CA 1.325 59.508 58.200 -0.027 0.000 0.972 206 S CB -0.387 62.801 63.200 -0.021 0.000 0.953 206 S HN 0.494 nan 8.310 nan 0.000 0.565 207 E N -0.194 120.000 120.200 -0.009 0.000 2.191 207 E HA 0.503 4.869 4.350 0.026 0.000 0.274 207 E C -0.536 176.086 176.600 0.036 0.000 0.948 207 E CA -0.726 55.684 56.400 0.016 0.000 0.802 207 E CB 1.701 31.424 29.700 0.038 0.000 1.137 207 E HN 0.233 nan 8.360 nan 0.000 0.397 208 L N 1.939 123.196 121.223 0.057 0.000 2.305 208 L HA 0.330 4.686 4.340 0.026 0.000 0.284 208 L C -0.960 176.010 176.870 0.167 0.000 1.013 208 L CA -0.063 54.849 54.840 0.121 0.000 0.819 208 L CB 1.408 43.532 42.059 0.108 0.000 1.227 208 L HN 0.296 nan 8.230 nan 0.000 0.417 209 S N 3.408 119.250 115.700 0.237 0.000 2.566 209 S HA 0.742 5.227 4.470 0.026 0.000 0.298 209 S C -1.286 173.389 174.600 0.126 0.000 1.083 209 S CA -0.679 57.633 58.200 0.187 0.000 0.978 209 S CB 1.711 65.025 63.200 0.190 0.000 1.073 209 S HN 0.809 nan 8.310 nan 0.000 0.491 210 C N 2.563 121.869 119.300 0.011 0.000 2.701 210 C HA 0.648 5.124 4.460 0.026 0.000 0.336 210 C C -1.176 173.772 174.990 -0.071 0.000 1.123 210 C CA -0.320 58.552 59.018 -0.243 0.000 1.326 210 C CB 0.798 28.189 27.740 -0.582 0.000 1.833 210 C HN 0.996 nan 8.230 nan 0.000 0.473 211 Q N 4.161 123.860 119.800 -0.168 0.000 2.316 211 Q HA 0.687 5.042 4.340 0.026 0.000 0.264 211 Q C -1.569 174.363 176.000 -0.113 0.000 0.987 211 Q CA -0.646 55.051 55.803 -0.176 0.000 0.852 211 Q CB 1.768 30.404 28.738 -0.170 0.000 1.287 211 Q HN 0.842 nan 8.270 nan 0.000 0.448 212 L N 4.423 125.590 121.223 -0.093 0.000 2.307 212 L HA 0.436 4.792 4.340 0.026 0.000 0.284 212 L C -1.835 175.040 176.870 0.007 0.000 1.023 212 L CA -0.503 54.300 54.840 -0.061 0.000 0.810 212 L CB 1.268 43.237 42.059 -0.149 0.000 1.231 212 L HN 0.673 nan 8.230 nan 0.000 0.423 213 Y N 4.336 124.602 120.300 -0.058 0.000 2.353 213 Y HA 0.425 4.989 4.550 0.023 0.000 0.340 213 Y C -0.417 175.524 175.900 0.068 0.000 0.972 213 Y CA -0.205 57.879 58.100 -0.027 0.000 1.157 213 Y CB 0.763 39.200 38.460 -0.039 0.000 1.157 213 Y HN 0.619 nan 8.280 nan 0.000 0.495 214 Q N 6.819 126.312 119.800 -0.511 0.000 2.368 214 Q HA 0.186 4.542 4.340 0.026 0.000 0.256 214 Q C 1.037 176.728 176.000 -0.515 0.000 0.980 214 Q CA -0.540 55.115 55.803 -0.247 0.000 0.887 214 Q CB 1.121 29.872 28.738 0.022 0.000 1.221 214 Q HN 0.934 nan 8.270 nan 0.000 0.458 215 R N 0.988 121.307 120.500 -0.301 0.000 2.241 215 R HA -0.021 4.334 4.340 0.026 0.000 0.224 215 R C 0.365 176.649 176.300 -0.028 0.000 1.101 215 R CA 0.812 56.808 56.100 -0.173 0.000 0.995 215 R CB 0.297 30.593 30.300 -0.006 0.000 0.870 215 R HN 0.266 nan 8.270 nan 0.000 0.463 216 S N -0.852 114.851 115.700 0.005 0.000 2.570 216 S HA 0.534 5.019 4.470 0.026 0.000 0.286 216 S C -1.147 173.497 174.600 0.074 0.000 1.143 216 S CA -0.310 57.949 58.200 0.098 0.000 0.921 216 S CB 1.683 64.991 63.200 0.180 0.000 1.108 216 S HN 0.431 nan 8.310 nan 0.000 0.456 217 G N 1.941 110.743 108.800 0.004 0.000 2.719 217 G HA2 0.505 4.481 3.960 0.026 0.000 0.298 217 G HA3 0.505 4.481 3.960 0.026 0.000 0.298 217 G C -1.710 172.954 174.900 -0.393 0.000 1.433 217 G CA -0.576 44.484 45.100 -0.065 0.000 1.034 217 G HN 0.606 nan 8.290 nan 0.000 0.517 218 D N 3.112 123.313 120.400 -0.333 0.000 2.453 218 D HA 0.128 4.784 4.640 0.026 0.000 0.223 218 D C 1.749 177.955 176.300 -0.156 0.000 1.183 218 D CA -0.576 53.141 54.000 -0.472 0.000 0.933 218 D CB 0.557 41.258 40.800 -0.165 0.000 1.038 218 D HN 0.143 nan 8.370 nan 0.000 0.513 219 M N 2.156 121.660 119.600 -0.160 0.000 2.703 219 M HA -0.016 4.479 4.480 0.026 0.000 0.253 219 M C 1.479 177.848 176.300 0.114 0.000 1.060 219 M CA 0.544 55.858 55.300 0.024 0.000 1.059 219 M CB -0.751 31.805 32.600 -0.073 0.000 1.399 219 M HN 0.455 nan 8.290 nan 0.000 0.526 220 G N 0.027 108.859 108.800 0.053 0.000 2.688 220 G HA2 0.227 4.203 3.960 0.026 0.000 0.214 220 G HA3 0.227 4.203 3.960 0.026 0.000 0.214 220 G C 0.557 175.444 174.900 -0.023 0.000 1.211 220 G CA -0.217 44.890 45.100 0.011 0.000 0.853 220 G HN 0.393 nan 8.290 nan 0.000 0.591 221 L N 1.118 122.300 121.223 -0.068 0.000 2.678 221 L HA 0.616 4.972 4.340 0.026 0.000 0.250 221 L C 0.821 177.718 176.870 0.045 0.000 1.455 221 L CA 0.273 55.101 54.840 -0.020 0.000 0.823 221 L CB 1.654 43.658 42.059 -0.091 0.000 1.107 221 L HN 0.405 nan 8.230 nan 0.000 0.514 222 G N -1.482 107.373 108.800 0.091 0.000 3.824 222 G HA2 0.007 3.982 3.960 0.026 0.000 0.198 222 G HA3 0.007 3.982 3.960 0.026 0.000 0.198 222 G C 0.816 175.830 174.900 0.190 0.000 1.400 222 G CA 0.418 45.583 45.100 0.108 0.000 0.912 222 G HN -0.093 nan 8.290 nan 0.000 0.638 223 V N 2.669 122.703 119.914 0.201 0.000 2.250 223 V HA -0.137 3.998 4.120 0.026 0.000 0.250 223 V C 0.260 176.449 176.094 0.158 0.000 1.060 223 V CA 3.157 65.608 62.300 0.253 0.000 1.030 223 V CB -0.921 31.139 31.823 0.394 0.000 0.643 223 V HN 0.255 nan 8.190 nan 0.000 0.445 224 P HA -0.241 nan 4.420 nan 0.000 0.215 224 P C 1.691 179.033 177.300 0.070 0.000 1.163 224 P CA 1.886 64.968 63.100 -0.030 0.000 0.894 224 P CB -0.180 31.497 31.700 -0.039 0.000 0.791 225 F N 0.718 120.687 119.950 0.033 0.000 2.046 225 F HA -0.282 4.261 4.527 0.027 0.000 0.297 225 F C 1.866 177.710 175.800 0.074 0.000 1.123 225 F CA 2.056 60.100 58.000 0.072 0.000 1.199 225 F CB -1.032 38.023 39.000 0.092 0.000 0.972 225 F HN -0.090 nan 8.300 nan 0.000 0.474 226 N N 0.552 119.507 118.700 0.424 0.000 2.094 226 N HA -0.242 4.514 4.740 0.026 0.000 0.191 226 N C 1.915 177.473 175.510 0.081 0.000 1.023 226 N CA 1.753 55.010 53.050 0.345 0.000 0.857 226 N CB -0.393 38.317 38.487 0.372 0.000 1.013 226 N HN 0.334 nan 8.380 nan 0.000 0.426 227 I N 1.193 121.715 120.570 -0.079 0.000 2.076 227 I HA -0.317 3.869 4.170 0.026 0.000 0.237 227 I C 2.559 178.423 176.117 -0.421 0.000 1.059 227 I CA 1.281 62.433 61.300 -0.247 0.000 1.317 227 I CB -0.398 37.404 38.000 -0.331 0.000 1.037 227 I HN 0.216 nan 8.210 nan 0.000 0.398 228 A N -0.557 122.088 122.820 -0.291 0.000 1.908 228 A HA -0.281 4.054 4.320 0.026 0.000 0.218 228 A C 2.447 179.975 177.584 -0.092 0.000 1.181 228 A CA 2.329 54.275 52.037 -0.152 0.000 0.627 228 A CB -0.983 18.055 19.000 0.064 0.000 0.818 228 A HN 0.448 nan 8.150 nan 0.000 0.445 229 S N -2.360 113.232 115.700 -0.180 0.000 2.419 229 S HA -0.155 4.331 4.470 0.026 0.000 0.235 229 S C 1.575 176.055 174.600 -0.200 0.000 1.019 229 S CA 1.482 59.577 58.200 -0.175 0.000 0.982 229 S CB -0.419 62.758 63.200 -0.038 0.000 0.789 229 S HN 0.655 nan 8.310 nan 0.000 0.490 230 Y N 0.072 120.182 120.300 -0.316 0.000 2.458 230 Y HA 0.464 5.029 4.550 0.026 0.000 0.254 230 Y C 2.219 177.782 175.900 -0.562 0.000 1.120 230 Y CA 0.222 58.112 58.100 -0.350 0.000 1.282 230 Y CB -0.024 38.261 38.460 -0.292 0.000 1.109 230 Y HN 0.343 nan 8.280 nan 0.000 0.526 231 A N -0.148 122.263 122.820 -0.682 0.000 1.897 231 A HA -0.127 4.209 4.320 0.026 0.000 0.215 231 A C 2.000 179.517 177.584 -0.112 0.000 1.181 231 A CA 1.232 52.848 52.037 -0.702 0.000 0.620 231 A CB -0.832 17.432 19.000 -1.225 0.000 0.821 231 A HN 0.396 nan 8.150 nan 0.000 0.443 232 L N -0.189 121.133 121.223 0.165 0.000 1.989 232 L HA -0.172 4.184 4.340 0.026 0.000 0.211 232 L C 2.244 179.169 176.870 0.091 0.000 1.071 232 L CA 2.369 57.403 54.840 0.322 0.000 0.749 232 L CB -0.747 41.358 42.059 0.076 0.000 0.890 232 L HN 0.368 nan 8.230 nan 0.000 0.431 233 L N -0.887 120.303 121.223 -0.056 0.000 2.197 233 L HA -0.214 4.142 4.340 0.026 0.000 0.215 233 L C 2.134 179.047 176.870 0.072 0.000 1.095 233 L CA 2.506 57.307 54.840 -0.064 0.000 0.764 233 L CB -1.342 40.638 42.059 -0.132 0.000 0.897 233 L HN 0.420 nan 8.230 nan 0.000 0.436 234 T N -1.341 113.310 114.554 0.161 0.000 2.612 234 T HA -0.192 4.173 4.350 0.026 0.000 0.259 234 T C 1.640 176.457 174.700 0.195 0.000 1.065 234 T CA 1.849 64.098 62.100 0.248 0.000 1.167 234 T CB -0.637 68.338 68.868 0.179 0.000 0.863 234 T HN 0.390 nan 8.240 nan 0.000 0.407 235 Y N 1.276 121.653 120.300 0.129 0.000 2.173 235 Y HA -0.254 4.311 4.550 0.026 0.000 0.282 235 Y C 2.505 178.506 175.900 0.167 0.000 1.192 235 Y CA 1.503 59.711 58.100 0.179 0.000 1.176 235 Y CB -0.509 38.111 38.460 0.266 0.000 0.969 235 Y HN 0.227 nan 8.280 nan 0.000 0.519 236 M N -1.042 118.683 119.600 0.208 0.000 2.098 236 M HA -0.182 4.314 4.480 0.026 0.000 0.262 236 M C 2.104 178.472 176.300 0.113 0.000 1.072 236 M CA 1.622 56.929 55.300 0.012 0.000 1.133 236 M CB -0.468 31.890 32.600 -0.405 0.000 1.344 236 M HN 0.172 nan 8.290 nan 0.000 0.414 237 I N 0.493 121.074 120.570 0.019 0.000 2.208 237 I HA -0.289 3.896 4.170 0.026 0.000 0.245 237 I C 2.767 178.900 176.117 0.026 0.000 1.097 237 I CA 1.219 62.494 61.300 -0.042 0.000 1.363 237 I CB -0.777 37.064 38.000 -0.265 0.000 1.051 237 I HN 0.285 nan 8.210 nan 0.000 0.413 238 A N 0.591 123.451 122.820 0.066 0.000 1.841 238 A HA -0.347 3.988 4.320 0.026 0.000 0.216 238 A C 2.210 179.859 177.584 0.109 0.000 1.199 238 A CA 2.371 54.444 52.037 0.060 0.000 0.621 238 A CB -1.295 17.721 19.000 0.027 0.000 0.835 238 A HN 0.542 nan 8.150 nan 0.000 0.445 239 H N -0.352 118.783 119.070 0.109 0.000 2.394 239 H HA -0.117 4.455 4.556 0.026 0.000 0.297 239 H C 1.637 177.042 175.328 0.128 0.000 1.113 239 H CA 2.187 58.324 56.048 0.150 0.000 1.277 239 H CB -0.221 29.704 29.762 0.273 0.000 1.370 239 H HN 0.463 nan 8.280 nan 0.000 0.506 240 I N -0.325 120.398 120.570 0.254 0.000 2.761 240 I HA -0.108 4.078 4.170 0.026 0.000 0.261 240 I C 1.308 177.445 176.117 0.033 0.000 1.198 240 I CA 1.390 62.785 61.300 0.159 0.000 1.482 240 I CB 0.052 38.178 38.000 0.210 0.000 1.100 240 I HN 0.443 nan 8.210 nan 0.000 0.445 241 T N -2.578 111.981 114.554 0.009 0.000 3.182 241 T HA 0.328 4.693 4.350 0.026 0.000 0.277 241 T C 1.227 175.903 174.700 -0.039 0.000 1.013 241 T CA 0.106 62.190 62.100 -0.026 0.000 0.900 241 T CB 0.324 69.167 68.868 -0.041 0.000 1.098 241 T HN 0.368 nan 8.240 nan 0.000 0.543 242 G N 1.738 110.504 108.800 -0.056 0.000 2.395 242 G HA2 -0.210 3.766 3.960 0.026 0.000 0.300 242 G HA3 -0.210 3.766 3.960 0.026 0.000 0.300 242 G C -0.210 174.665 174.900 -0.041 0.000 0.998 242 G CA 0.496 45.556 45.100 -0.066 0.000 1.046 242 G HN 0.676 nan 8.290 nan 0.000 0.513 243 L N -1.185 120.022 121.223 -0.027 0.000 2.301 243 L HA 0.700 5.056 4.340 0.026 0.000 0.264 243 L C 0.493 177.353 176.870 -0.017 0.000 1.016 243 L CA -1.356 53.471 54.840 -0.020 0.000 0.821 243 L CB 2.010 44.058 42.059 -0.017 0.000 1.346 243 L HN 0.334 nan 8.230 nan 0.000 0.429 244 K N 0.642 121.030 120.400 -0.021 0.000 2.235 244 K HA 0.534 4.870 4.320 0.026 0.000 0.266 244 K C -2.761 173.803 176.600 -0.060 0.000 0.980 244 K CA -1.875 54.390 56.287 -0.037 0.000 0.849 244 K CB 1.324 33.813 32.500 -0.019 0.000 1.098 244 K HN 0.074 nan 8.250 nan 0.000 0.445 245 P HA -0.083 nan 4.420 nan 0.000 0.260 245 P C -0.054 177.197 177.300 -0.082 0.000 1.185 245 P CA 0.381 63.361 63.100 -0.200 0.000 0.763 245 P CB 1.067 32.422 31.700 -0.576 0.000 0.776 246 G N 3.152 111.949 108.800 -0.004 0.000 2.756 246 G HA2 0.105 4.080 3.960 0.026 0.000 0.203 246 G HA3 0.105 4.080 3.960 0.026 0.000 0.203 246 G C -0.288 174.642 174.900 0.050 0.000 2.015 246 G CA 0.163 45.286 45.100 0.037 0.000 0.835 246 G HN 0.354 nan 8.290 nan 0.000 0.648 247 D N -0.972 119.473 120.400 0.075 0.000 2.350 247 D HA 0.477 5.133 4.640 0.026 0.000 0.238 247 D C -1.672 174.717 176.300 0.148 0.000 0.989 247 D CA -0.360 53.689 54.000 0.083 0.000 0.921 247 D CB 2.645 43.462 40.800 0.027 0.000 1.297 247 D HN 0.043 nan 8.370 nan 0.000 0.490 248 F N 2.859 122.810 119.950 0.001 0.000 2.430 248 F HA 0.335 4.877 4.527 0.025 0.000 0.362 248 F C -1.082 174.751 175.800 0.056 0.000 1.103 248 F CA -1.040 56.967 58.000 0.011 0.000 1.045 248 F CB 0.386 39.393 39.000 0.011 0.000 1.276 248 F HN 0.053 nan 8.300 nan 0.000 0.444 249 I N 5.613 125.907 120.570 -0.460 0.000 2.312 249 I HA 0.189 4.374 4.170 0.026 0.000 0.291 249 I C 0.074 175.754 176.117 -0.729 0.000 1.031 249 I CA -0.287 60.722 61.300 -0.485 0.000 1.293 249 I CB 0.632 38.461 38.000 -0.285 0.000 1.403 249 I HN 0.660 nan 8.210 nan 0.000 0.484 250 H N 5.636 124.242 119.070 -0.773 0.000 2.685 250 H HA 0.341 4.912 4.556 0.026 0.000 0.286 250 H C -0.840 174.324 175.328 -0.272 0.000 1.102 250 H CA -0.254 55.459 56.048 -0.558 0.000 1.254 250 H CB 0.730 30.360 29.762 -0.221 0.000 1.397 250 H HN 0.563 nan 8.280 nan 0.000 0.473 251 T N 7.037 121.438 114.554 -0.256 0.000 2.753 251 T HA 0.237 4.603 4.350 0.026 0.000 0.297 251 T C 0.261 174.739 174.700 -0.370 0.000 0.981 251 T CA -0.506 61.438 62.100 -0.261 0.000 0.956 251 T CB 0.497 69.323 68.868 -0.070 0.000 0.936 251 T HN 0.481 nan 8.240 nan 0.000 0.463 252 L N 2.377 123.329 121.223 -0.452 0.000 2.379 252 L HA 0.594 4.949 4.340 0.026 0.000 0.269 252 L C 1.370 178.011 176.870 -0.382 0.000 1.084 252 L CA -0.121 54.460 54.840 -0.431 0.000 0.802 252 L CB 1.213 43.047 42.059 -0.375 0.000 1.175 252 L HN 0.789 nan 8.230 nan 0.000 0.448 253 G N 0.038 108.612 108.800 -0.377 0.000 2.651 253 G HA2 -0.057 3.919 3.960 0.026 0.000 0.226 253 G HA3 -0.057 3.919 3.960 0.026 0.000 0.226 253 G C -0.210 174.644 174.900 -0.077 0.000 1.542 253 G CA 0.042 44.947 45.100 -0.325 0.000 0.868 253 G HN 0.541 nan 8.290 nan 0.000 0.588 254 D N 1.687 122.169 120.400 0.137 0.000 2.456 254 D HA 0.522 5.177 4.640 0.026 0.000 0.219 254 D C -0.229 176.174 176.300 0.173 0.000 1.126 254 D CA -0.400 53.760 54.000 0.267 0.000 0.890 254 D CB 0.694 41.663 40.800 0.281 0.000 1.025 254 D HN 0.236 nan 8.370 nan 0.000 0.511 255 A N 5.446 128.319 122.820 0.088 0.000 2.294 255 A HA 0.416 4.752 4.320 0.026 0.000 0.316 255 A C -0.112 177.487 177.584 0.025 0.000 1.359 255 A CA -0.621 51.409 52.037 -0.013 0.000 0.956 255 A CB 0.142 19.112 19.000 -0.049 0.000 1.155 255 A HN 0.691 nan 8.150 nan 0.000 0.544 256 H N 0.779 119.818 119.070 -0.052 0.000 2.679 256 H HA 0.692 5.264 4.556 0.027 0.000 0.367 256 H C -1.583 173.670 175.328 -0.125 0.000 1.162 256 H CA -1.346 54.646 56.048 -0.093 0.000 1.181 256 H CB 1.470 31.147 29.762 -0.142 0.000 1.693 256 H HN 0.379 nan 8.280 nan 0.000 0.538 257 I N 3.038 123.631 120.570 0.039 0.000 2.390 257 I HA 0.085 4.270 4.170 0.026 0.000 0.283 257 I C -0.633 175.568 176.117 0.140 0.000 1.016 257 I CA -0.827 60.506 61.300 0.055 0.000 1.151 257 I CB 0.477 38.515 38.000 0.063 0.000 1.293 257 I HN 0.398 nan 8.210 nan 0.000 0.458 258 Y N 5.572 126.032 120.300 0.266 0.000 2.811 258 Y HA -0.060 4.505 4.550 0.024 0.000 0.334 258 Y C 1.402 177.313 175.900 0.018 0.000 1.247 258 Y CA 0.225 58.395 58.100 0.117 0.000 1.526 258 Y CB 0.407 38.867 38.460 0.002 0.000 1.284 258 Y HN 0.542 nan 8.280 nan 0.000 0.586 259 L N 1.952 123.295 121.223 0.199 0.000 2.043 259 L HA -0.378 3.978 4.340 0.026 0.000 0.212 259 L C 1.659 178.547 176.870 0.030 0.000 1.075 259 L CA 1.676 56.568 54.840 0.086 0.000 0.752 259 L CB -0.349 41.741 42.059 0.052 0.000 0.891 259 L HN 0.682 nan 8.230 nan 0.000 0.432 260 N N -0.525 118.140 118.700 -0.059 0.000 2.021 260 N HA -0.223 4.533 4.740 0.026 0.000 0.198 260 N C 1.483 176.957 175.510 -0.061 0.000 1.041 260 N CA 1.534 54.496 53.050 -0.145 0.000 0.862 260 N CB -0.763 37.511 38.487 -0.354 0.000 1.048 260 N HN 0.370 nan 8.380 nan 0.000 0.427 261 H N 0.280 119.429 119.070 0.132 0.000 2.573 261 H HA 0.056 4.628 4.556 0.026 0.000 0.279 261 H C 1.351 176.732 175.328 0.089 0.000 1.066 261 H CA 0.095 56.213 56.048 0.116 0.000 1.179 261 H CB -0.267 29.586 29.762 0.151 0.000 1.303 261 H HN 0.213 nan 8.280 nan 0.000 0.626 262 I N 0.613 121.270 120.570 0.145 0.000 2.094 262 I HA -0.192 3.993 4.170 0.026 0.000 0.234 262 I C 2.375 178.542 176.117 0.082 0.000 1.063 262 I CA 0.841 62.201 61.300 0.099 0.000 1.328 262 I CB -0.630 37.408 38.000 0.063 0.000 1.058 262 I HN 0.194 nan 8.210 nan 0.000 0.400 263 E N 0.837 121.076 120.200 0.066 0.000 2.068 263 E HA -0.231 4.134 4.350 0.026 0.000 0.207 263 E C -0.155 176.479 176.600 0.056 0.000 1.032 263 E CA 2.350 58.781 56.400 0.051 0.000 0.839 263 E CB -1.647 28.079 29.700 0.043 0.000 0.758 263 E HN 0.418 nan 8.360 nan 0.000 0.457 264 P HA -0.158 nan 4.420 nan 0.000 0.214 264 P C 1.896 179.235 177.300 0.065 0.000 1.163 264 P CA 1.237 64.380 63.100 0.070 0.000 0.883 264 P CB -0.250 31.507 31.700 0.094 0.000 0.788 265 L N -0.731 120.543 121.223 0.085 0.000 2.351 265 L HA -0.175 4.181 4.340 0.026 0.000 0.220 265 L C 2.666 179.566 176.870 0.049 0.000 1.127 265 L CA 1.351 56.237 54.840 0.076 0.000 0.786 265 L CB -0.597 41.514 42.059 0.087 0.000 0.914 265 L HN -0.012 nan 8.230 nan 0.000 0.443 266 K N -0.249 120.175 120.400 0.041 0.000 2.001 266 K HA -0.106 4.230 4.320 0.026 0.000 0.208 266 K C 1.998 178.606 176.600 0.014 0.000 1.048 266 K CA 1.131 57.433 56.287 0.024 0.000 0.932 266 K CB -0.237 32.276 32.500 0.022 0.000 0.715 266 K HN 0.236 nan 8.250 nan 0.000 0.437 267 I N 1.999 122.576 120.570 0.012 0.000 2.439 267 I HA -0.160 4.025 4.170 0.026 0.000 0.251 267 I C 2.553 178.661 176.117 -0.015 0.000 1.139 267 I CA 1.054 62.351 61.300 -0.005 0.000 1.438 267 I CB -0.913 37.082 38.000 -0.008 0.000 1.085 267 I HN 0.331 nan 8.210 nan 0.000 0.427 268 Q N 0.744 120.548 119.800 0.007 0.000 2.291 268 Q HA -0.154 4.202 4.340 0.026 0.000 0.206 268 Q C 1.951 177.962 176.000 0.018 0.000 0.976 268 Q CA 0.872 56.683 55.803 0.013 0.000 0.875 268 Q CB 0.080 28.858 28.738 0.066 0.000 0.927 268 Q HN 0.457 nan 8.270 nan 0.000 0.450 269 L N 0.626 121.859 121.223 0.017 0.000 2.650 269 L HA -0.060 4.296 4.340 0.026 0.000 0.235 269 L C 1.661 178.528 176.870 -0.005 0.000 1.149 269 L CA 0.297 55.146 54.840 0.015 0.000 0.887 269 L CB 0.022 42.087 42.059 0.010 0.000 1.021 269 L HN 0.337 nan 8.230 nan 0.000 0.441 270 Q N -0.033 119.751 119.800 -0.026 0.000 2.387 270 Q HA 0.077 4.433 4.340 0.026 0.000 0.208 270 Q C 0.522 176.482 176.000 -0.066 0.000 0.935 270 Q CA 0.098 55.878 55.803 -0.039 0.000 0.891 270 Q CB 0.229 28.941 28.738 -0.044 0.000 1.007 270 Q HN 0.394 nan 8.270 nan 0.000 0.548 271 R N 2.797 123.217 120.500 -0.133 0.000 2.435 271 R HA 0.052 4.407 4.340 0.026 0.000 0.325 271 R C 0.313 176.572 176.300 -0.069 0.000 1.149 271 R CA -0.058 55.891 56.100 -0.252 0.000 0.995 271 R CB 0.052 29.936 30.300 -0.694 0.000 1.008 271 R HN 0.075 nan 8.270 nan 0.000 0.470 272 E N 5.365 125.573 120.200 0.014 0.000 2.568 272 E HA -0.044 4.321 4.350 0.026 0.000 0.262 272 E C -1.829 174.818 176.600 0.078 0.000 0.961 272 E CA -1.206 55.216 56.400 0.037 0.000 0.945 272 E CB 0.574 30.297 29.700 0.039 0.000 0.924 272 E HN 0.338 nan 8.360 nan 0.000 0.467 273 P HA 0.048 nan 4.420 nan 0.000 0.268 273 P C -0.683 176.532 177.300 -0.141 0.000 1.204 273 P CA 0.327 63.284 63.100 -0.239 0.000 0.768 273 P CB 0.582 31.864 31.700 -0.698 0.000 0.842 274 R N 3.588 124.033 120.500 -0.092 0.000 2.596 274 R HA 0.472 4.827 4.340 0.026 0.000 0.267 274 R C -2.150 174.190 176.300 0.068 0.000 1.026 274 R CA -2.265 53.821 56.100 -0.025 0.000 1.087 274 R CB -0.622 29.582 30.300 -0.158 0.000 1.132 274 R HN 0.328 nan 8.270 nan 0.000 0.531 275 P HA -0.140 nan 4.420 nan 0.000 0.261 275 P C -0.788 176.521 177.300 0.015 0.000 1.173 275 P CA 0.641 63.711 63.100 -0.051 0.000 0.760 275 P CB 0.242 31.930 31.700 -0.020 0.000 0.783 276 F N 5.448 125.439 119.950 0.068 0.000 2.529 276 F HA 0.159 4.702 4.527 0.026 0.000 0.365 276 F C -1.283 174.549 175.800 0.055 0.000 1.102 276 F CA -1.905 56.149 58.000 0.090 0.000 1.271 276 F CB -0.806 38.240 39.000 0.077 0.000 1.120 276 F HN 0.303 nan 8.300 nan 0.000 0.579 277 P HA 0.024 nan 4.420 nan 0.000 0.272 277 P C -1.219 176.115 177.300 0.056 0.000 1.243 277 P CA -0.132 63.016 63.100 0.080 0.000 0.803 277 P CB 0.457 32.060 31.700 -0.161 0.000 0.974 278 K N 0.266 120.648 120.400 -0.029 0.000 2.502 278 K HA 0.424 4.760 4.320 0.026 0.000 0.254 278 K C -1.050 175.464 176.600 -0.143 0.000 0.947 278 K CA -0.662 55.617 56.287 -0.013 0.000 0.834 278 K CB 0.924 33.440 32.500 0.027 0.000 1.112 278 K HN 0.231 nan 8.250 nan 0.000 0.427 279 L N 4.313 125.393 121.223 -0.237 0.000 2.287 279 L HA 0.349 4.705 4.340 0.026 0.000 0.280 279 L C -0.786 176.001 176.870 -0.139 0.000 1.055 279 L CA -0.053 54.567 54.840 -0.366 0.000 0.863 279 L CB 0.213 41.789 42.059 -0.805 0.000 1.245 279 L HN 0.457 nan 8.230 nan 0.000 0.432 280 R N 4.895 125.368 120.500 -0.045 0.000 2.265 280 R HA 0.461 4.816 4.340 0.026 0.000 0.314 280 R C -0.656 175.646 176.300 0.003 0.000 1.053 280 R CA -0.797 55.319 56.100 0.025 0.000 0.931 280 R CB 0.907 31.220 30.300 0.023 0.000 1.024 280 R HN 0.478 nan 8.270 nan 0.000 0.457 281 I N 3.195 123.778 120.570 0.023 0.000 2.519 281 I HA 0.020 4.206 4.170 0.026 0.000 0.287 281 I C 1.327 177.401 176.117 -0.072 0.000 1.047 281 I CA 0.146 61.386 61.300 -0.100 0.000 1.381 281 I CB 0.785 38.703 38.000 -0.137 0.000 1.417 281 I HN 0.548 nan 8.210 nan 0.000 0.540 282 L N 3.756 124.893 121.223 -0.143 0.000 2.347 282 L HA 0.292 4.647 4.340 0.026 0.000 0.196 282 L C 0.664 177.493 176.870 -0.068 0.000 1.072 282 L CA 0.188 54.977 54.840 -0.084 0.000 0.817 282 L CB -0.199 41.802 42.059 -0.098 0.000 1.029 282 L HN 0.654 nan 8.230 nan 0.000 0.478 283 R N -0.018 120.405 120.500 -0.129 0.000 2.854 283 R HA 0.415 4.771 4.340 0.026 0.000 0.271 283 R C -1.035 175.210 176.300 -0.091 0.000 0.994 283 R CA -0.846 55.203 56.100 -0.084 0.000 0.945 283 R CB 0.935 31.177 30.300 -0.096 0.000 1.194 283 R HN -0.179 nan 8.270 nan 0.000 0.476 284 K N 1.841 122.263 120.400 0.037 0.000 2.228 284 K HA 0.179 4.514 4.320 0.026 0.000 0.284 284 K C -0.490 176.084 176.600 -0.043 0.000 1.088 284 K CA -0.422 55.962 56.287 0.162 0.000 0.941 284 K CB 0.764 33.302 32.500 0.064 0.000 1.158 284 K HN 0.259 nan 8.250 nan 0.000 0.438 285 V N 2.668 122.469 119.914 -0.188 0.000 2.785 285 V HA 0.029 4.164 4.120 0.026 0.000 0.300 285 V C 1.391 177.391 176.094 -0.158 0.000 1.062 285 V CA -0.297 61.763 62.300 -0.401 0.000 1.029 285 V CB 1.453 32.565 31.823 -1.185 0.000 1.024 285 V HN 0.743 nan 8.190 nan 0.000 0.477 286 E N 1.370 121.504 120.200 -0.110 0.000 2.099 286 E HA 0.054 4.420 4.350 0.026 0.000 0.191 286 E C 0.464 177.090 176.600 0.043 0.000 0.962 286 E CA 0.439 56.825 56.400 -0.024 0.000 0.826 286 E CB 0.461 30.145 29.700 -0.025 0.000 0.788 286 E HN 0.514 nan 8.360 nan 0.000 0.461 287 K N 0.656 121.084 120.400 0.048 0.000 2.316 287 K HA 0.216 4.552 4.320 0.026 0.000 0.251 287 K C 0.652 177.434 176.600 0.303 0.000 0.934 287 K CA -0.331 56.045 56.287 0.149 0.000 0.802 287 K CB 1.782 34.333 32.500 0.084 0.000 1.171 287 K HN -0.073 nan 8.250 nan 0.000 0.426 288 I N 2.375 123.205 120.570 0.434 0.000 2.231 288 I HA -0.429 3.757 4.170 0.026 0.000 0.251 288 I C 0.845 177.282 176.117 0.535 0.000 1.076 288 I CA 2.652 64.296 61.300 0.573 0.000 1.347 288 I CB 0.014 38.127 38.000 0.188 0.000 1.038 288 I HN 0.912 nan 8.210 nan 0.000 0.429 289 D N -0.183 120.387 120.400 0.283 0.000 2.178 289 D HA -0.215 4.441 4.640 0.026 0.000 0.201 289 D C 1.206 177.607 176.300 0.168 0.000 0.980 289 D CA 1.314 55.432 54.000 0.197 0.000 0.842 289 D CB -0.517 40.358 40.800 0.125 0.000 0.948 289 D HN 0.440 nan 8.370 nan 0.000 0.472 290 D N -0.721 119.749 120.400 0.117 0.000 2.336 290 D HA 0.071 4.726 4.640 0.026 0.000 0.228 290 D C -0.337 175.938 176.300 -0.043 0.000 1.120 290 D CA -0.181 53.826 54.000 0.011 0.000 0.839 290 D CB -0.413 40.348 40.800 -0.065 0.000 0.932 290 D HN 0.209 nan 8.370 nan 0.000 0.509 291 F N 1.454 121.442 119.950 0.063 0.000 2.429 291 F HA 0.202 4.745 4.527 0.027 0.000 0.348 291 F C 1.110 176.959 175.800 0.082 0.000 1.109 291 F CA 0.029 58.076 58.000 0.079 0.000 1.232 291 F CB 0.994 40.102 39.000 0.180 0.000 1.157 291 F HN -0.428 nan 8.300 nan 0.000 0.564 292 K N 1.767 122.300 120.400 0.222 0.000 2.316 292 K HA 0.600 4.936 4.320 0.026 0.000 0.251 292 K C 0.532 177.258 176.600 0.209 0.000 0.934 292 K CA -0.509 55.869 56.287 0.151 0.000 0.802 292 K CB 1.793 34.318 32.500 0.041 0.000 1.171 292 K HN 0.656 nan 8.250 nan 0.000 0.426 293 A N 2.732 125.641 122.820 0.149 0.000 1.940 293 A HA -0.209 4.127 4.320 0.026 0.000 0.221 293 A C 1.209 178.879 177.584 0.144 0.000 1.190 293 A CA 1.943 54.050 52.037 0.117 0.000 0.647 293 A CB -0.457 18.552 19.000 0.015 0.000 0.821 293 A HN 0.836 nan 8.150 nan 0.000 0.457 294 E N 0.165 120.411 120.200 0.076 0.000 2.416 294 E HA 0.043 4.409 4.350 0.026 0.000 0.189 294 E C 0.279 176.874 176.600 -0.008 0.000 1.091 294 E CA 0.208 56.634 56.400 0.044 0.000 0.889 294 E CB -0.002 29.707 29.700 0.014 0.000 1.015 294 E HN 0.498 nan 8.360 nan 0.000 0.479 295 D N -0.682 119.685 120.400 -0.055 0.000 2.340 295 D HA 0.008 4.663 4.640 0.026 0.000 0.220 295 D C -0.563 175.312 176.300 -0.709 0.000 1.039 295 D CA 0.352 54.113 54.000 -0.397 0.000 0.866 295 D CB 0.210 40.686 40.800 -0.540 0.000 0.913 295 D HN 0.124 nan 8.370 nan 0.000 0.523 296 F N 1.149 121.102 119.950 0.005 0.000 2.445 296 F HA 0.349 4.892 4.527 0.027 0.000 0.348 296 F C 0.405 176.229 175.800 0.040 0.000 1.125 296 F CA -0.925 57.080 58.000 0.008 0.000 0.983 296 F CB 1.331 40.331 39.000 -0.001 0.000 1.198 296 F HN -0.444 nan 8.300 nan 0.000 0.436 297 Q N 4.233 124.097 119.800 0.107 0.000 2.368 297 Q HA 0.388 4.743 4.340 0.026 0.000 0.263 297 Q C -0.329 175.673 176.000 0.003 0.000 1.009 297 Q CA -0.528 55.316 55.803 0.067 0.000 0.818 297 Q CB 2.546 31.297 28.738 0.022 0.000 1.239 297 Q HN 0.521 nan 8.270 nan 0.000 0.464 298 I N 2.309 122.858 120.570 -0.035 0.000 2.529 298 I HA 0.057 4.243 4.170 0.026 0.000 0.284 298 I C 0.693 176.754 176.117 -0.095 0.000 1.082 298 I CA 0.208 61.387 61.300 -0.202 0.000 1.406 298 I CB 0.892 38.628 38.000 -0.439 0.000 1.405 298 I HN 0.603 nan 8.210 nan 0.000 0.548 299 E N 4.769 124.918 120.200 -0.085 0.000 2.220 299 E HA 0.521 4.887 4.350 0.026 0.000 0.256 299 E C 0.361 176.962 176.600 0.003 0.000 0.881 299 E CA -0.384 56.002 56.400 -0.023 0.000 0.766 299 E CB 0.965 30.660 29.700 -0.009 0.000 1.187 299 E HN 0.828 nan 8.360 nan 0.000 0.419 300 G N 3.424 112.238 108.800 0.023 0.000 2.159 300 G HA2 -0.313 3.663 3.960 0.026 0.000 0.227 300 G HA3 -0.313 3.663 3.960 0.026 0.000 0.227 300 G C -0.438 174.506 174.900 0.074 0.000 0.986 300 G CA -0.018 45.102 45.100 0.034 0.000 0.651 300 G HN 0.587 nan 8.290 nan 0.000 0.523 301 Y N 1.929 122.179 120.300 -0.083 0.000 2.770 301 Y HA 0.432 4.998 4.550 0.026 0.000 0.342 301 Y C 0.164 176.021 175.900 -0.072 0.000 1.221 301 Y CA -0.462 57.583 58.100 -0.093 0.000 1.560 301 Y CB -0.016 38.353 38.460 -0.151 0.000 1.213 301 Y HN 0.148 nan 8.280 nan 0.000 0.525 302 N N 8.514 127.081 118.700 -0.222 0.000 2.776 302 N HA 0.331 5.086 4.740 0.026 0.000 0.245 302 N C -3.027 172.208 175.510 -0.458 0.000 1.121 302 N CA -1.625 51.219 53.050 -0.343 0.000 0.852 302 N CB 1.300 39.677 38.487 -0.183 0.000 1.142 302 N HN 0.325 nan 8.380 nan 0.000 0.514 303 P HA 0.240 nan 4.420 nan 0.000 0.290 303 P C -0.608 176.514 177.300 -0.297 0.000 1.283 303 P CA -0.354 62.473 63.100 -0.455 0.000 0.869 303 P CB 1.462 32.821 31.700 -0.569 0.000 1.100 304 H N 1.841 120.849 119.070 -0.105 0.000 2.679 304 H HA 0.163 4.735 4.556 0.026 0.000 0.369 304 H C -1.619 173.677 175.328 -0.054 0.000 1.178 304 H CA -0.971 55.037 56.048 -0.067 0.000 1.419 304 H CB 0.060 29.801 29.762 -0.036 0.000 1.458 304 H HN 0.311 nan 8.280 nan 0.000 0.605 305 P HA 0.014 nan 4.420 nan 0.000 0.279 305 P C -0.146 177.182 177.300 0.047 0.000 1.318 305 P CA -0.448 62.685 63.100 0.055 0.000 0.819 305 P CB -0.041 31.685 31.700 0.044 0.000 0.927 306 T N 1.627 116.204 114.554 0.038 0.000 2.906 306 T HA 0.079 4.444 4.350 0.026 0.000 0.320 306 T C 1.333 176.045 174.700 0.020 0.000 1.088 306 T CA -0.373 61.745 62.100 0.031 0.000 1.120 306 T CB 0.454 69.339 68.868 0.029 0.000 1.000 306 T HN 0.160 nan 8.240 nan 0.000 0.550 307 I N 0.248 120.830 120.570 0.019 0.000 2.947 307 I HA 0.399 4.585 4.170 0.026 0.000 0.263 307 I C 1.009 177.138 176.117 0.019 0.000 1.130 307 I CA 0.857 62.166 61.300 0.015 0.000 1.448 307 I CB -0.674 37.334 38.000 0.013 0.000 1.222 307 I HN 0.822 nan 8.210 nan 0.000 0.453 308 K N 0.000 120.416 120.400 0.027 0.000 2.780 308 K HA 0.000 4.336 4.320 0.026 0.000 0.191 308 K CA 0.000 56.307 56.287 0.034 0.000 0.838 308 K CB 0.000 32.522 32.500 0.037 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543