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 1ej0_1_A DATA FIRST_RESID 30 DATA SEQUENCE GLRSRAWFKL DEIQQSDKLF KPGMTVVDLG AAPGGWSQYV VTQIGGKGRI DATA SEQUENCE IACDLLPMDP IVGVDFLQGD FRDELVMKAL LERVGDSKVQ VVMSDMAPNM DATA SEQUENCE SGTPAVDIPR AMYLVELALE MCRDVLAPGG SFVVKVFQGE GFDEYLREIR DATA SEQUENCE SLFTKVKVRK PDSSRARSRE VYIVATGRKP 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 30 G C 0.000 174.890 174.900 -0.017 0.000 0.946 30 G CA 0.000 45.103 45.100 0.005 0.000 0.502 31 L N -0.655 120.549 121.223 -0.033 0.000 2.217 31 L HA 0.220 4.560 4.340 -0.001 0.000 0.211 31 L C 1.143 177.875 176.870 -0.229 0.000 1.107 31 L CA 0.776 55.544 54.840 -0.119 0.000 0.783 31 L CB -0.246 41.726 42.059 -0.144 0.000 0.919 31 L HN 0.250 nan 8.230 nan 0.000 0.442 32 R N -0.614 119.749 120.500 -0.229 0.000 2.808 32 R HA 0.361 4.700 4.340 -0.001 0.000 0.272 32 R C -0.318 175.984 176.300 0.004 0.000 0.995 32 R CA -0.495 55.367 56.100 -0.396 0.000 0.917 32 R CB 1.687 31.199 30.300 -1.314 0.000 1.217 32 R HN -0.036 nan 8.270 nan 0.000 0.471 33 S N 0.007 115.746 115.700 0.066 0.000 2.614 33 S HA 0.183 4.652 4.470 -0.001 0.000 0.265 33 S C 1.186 176.016 174.600 0.382 0.000 1.303 33 S CA -0.552 57.766 58.200 0.197 0.000 1.000 33 S CB 1.644 64.938 63.200 0.157 0.000 0.935 33 S HN 0.702 nan 8.310 nan 0.000 0.551 34 R N 0.659 121.334 120.500 0.292 0.000 2.091 34 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 34 R C 2.330 178.839 176.300 0.349 0.000 1.136 34 R CA 1.607 57.892 56.100 0.308 0.000 0.959 34 R CB -1.159 29.242 30.300 0.168 0.000 0.856 34 R HN 0.860 nan 8.270 nan 0.000 0.437 35 A N 0.196 123.190 122.820 0.290 0.000 1.908 35 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 35 A C 1.929 179.809 177.584 0.494 0.000 1.181 35 A CA 1.430 53.671 52.037 0.340 0.000 0.627 35 A CB -1.105 17.980 19.000 0.142 0.000 0.818 35 A HN 0.753 nan 8.150 nan 0.000 0.445 36 W N -0.393 121.021 121.300 0.191 0.000 2.335 36 W HA -0.215 4.444 4.660 -0.001 0.000 0.311 36 W C 1.753 178.129 176.519 -0.238 0.000 1.213 36 W CA 1.999 59.342 57.345 -0.002 0.000 1.274 36 W CB -0.370 29.045 29.460 -0.076 0.000 1.148 36 W HN 0.302 nan 8.180 nan 0.000 0.498 37 F N 1.021 121.215 119.950 0.407 0.000 2.171 37 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 37 F C 2.332 178.058 175.800 -0.123 0.000 1.090 37 F CA 2.012 60.111 58.000 0.165 0.000 1.293 37 F CB -0.625 38.503 39.000 0.214 0.000 1.013 37 F HN -0.198 nan 8.300 nan 0.000 0.486 38 K N -0.283 120.174 120.400 0.096 0.000 2.057 38 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 38 K C 1.926 178.291 176.600 -0.392 0.000 1.049 38 K CA 1.236 57.469 56.287 -0.090 0.000 0.931 38 K CB -0.504 31.974 32.500 -0.037 0.000 0.714 38 K HN 0.164 nan 8.250 nan 0.000 0.440 39 L N 1.672 122.531 121.223 -0.607 0.000 2.109 39 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 39 L C 1.837 178.049 176.870 -1.097 0.000 1.086 39 L CA 1.771 55.993 54.840 -1.030 0.000 0.760 39 L CB -0.406 40.728 42.059 -1.541 0.000 0.910 39 L HN 0.118 nan 8.230 nan 0.000 0.437 40 D N -0.584 118.978 120.400 -1.397 0.000 2.123 40 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 40 D C 1.979 177.974 176.300 -0.509 0.000 0.992 40 D CA 1.486 54.721 54.000 -1.276 0.000 0.833 40 D CB 0.103 40.207 40.800 -1.161 0.000 0.954 40 D HN 0.474 nan 8.370 nan 0.000 0.455 41 E N -0.478 119.513 120.200 -0.349 0.000 2.077 41 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 41 E C 2.304 178.784 176.600 -0.199 0.000 0.989 41 E CA 0.787 57.076 56.400 -0.184 0.000 0.800 41 E CB -0.037 29.597 29.700 -0.110 0.000 0.746 41 E HN 0.422 nan 8.360 nan 0.000 0.452 42 I N 0.672 121.070 120.570 -0.287 0.000 2.315 42 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 42 I C 2.570 178.567 176.117 -0.199 0.000 1.117 42 I CA 0.948 62.097 61.300 -0.251 0.000 1.404 42 I CB -0.073 37.721 38.000 -0.343 0.000 1.071 42 I HN 0.108 nan 8.210 nan 0.000 0.419 43 Q N 1.073 120.763 119.800 -0.184 0.000 2.119 43 Q HA -0.232 4.107 4.340 -0.001 0.000 0.201 43 Q C 2.099 178.066 176.000 -0.056 0.000 0.972 43 Q CA 1.681 57.453 55.803 -0.050 0.000 0.847 43 Q CB -0.123 28.710 28.738 0.158 0.000 0.903 43 Q HN 0.475 nan 8.270 nan 0.000 0.433 44 Q N -0.557 119.198 119.800 -0.075 0.000 2.119 44 Q HA -0.108 4.232 4.340 -0.001 0.000 0.201 44 Q C 2.114 178.082 176.000 -0.053 0.000 0.972 44 Q CA 1.684 57.458 55.803 -0.047 0.000 0.847 44 Q CB 0.014 28.727 28.738 -0.043 0.000 0.903 44 Q HN 0.590 nan 8.270 nan 0.000 0.433 45 S N -0.270 115.386 115.700 -0.073 0.000 2.446 45 S HA -0.031 4.439 4.470 -0.001 0.000 0.225 45 S C 1.108 175.664 174.600 -0.073 0.000 1.016 45 S CA 0.792 58.953 58.200 -0.064 0.000 0.943 45 S CB 0.277 63.438 63.200 -0.065 0.000 0.786 45 S HN 0.219 nan 8.310 nan 0.000 0.508 46 D N 0.558 120.898 120.400 -0.100 0.000 2.500 46 D HA 0.149 4.788 4.640 -0.001 0.000 0.218 46 D C -0.502 175.717 176.300 -0.135 0.000 1.140 46 D CA 0.006 53.936 54.000 -0.116 0.000 0.830 46 D CB 0.329 41.042 40.800 -0.145 0.000 1.055 46 D HN 0.162 nan 8.370 nan 0.000 0.512 47 K N 1.465 121.791 120.400 -0.124 0.000 3.689 47 K HA -0.177 4.143 4.320 -0.001 0.000 0.276 47 K C 0.998 177.482 176.600 -0.193 0.000 0.932 47 K CA 0.183 56.402 56.287 -0.113 0.000 0.758 47 K CB -1.643 30.813 32.500 -0.073 0.000 1.500 47 K HN 0.346 nan 8.250 nan 0.000 0.448 48 L N -1.083 119.921 121.223 -0.365 0.000 2.249 48 L HA 0.101 4.441 4.340 -0.001 0.000 0.207 48 L C 0.990 177.460 176.870 -0.666 0.000 1.090 48 L CA 0.851 55.315 54.840 -0.627 0.000 0.802 48 L CB -0.024 41.371 42.059 -1.108 0.000 0.947 48 L HN 0.124 nan 8.230 nan 0.000 0.453 49 F N 0.966 120.882 119.950 -0.057 0.000 2.415 49 F HA 0.411 4.937 4.527 -0.001 0.000 0.348 49 F C 0.388 176.153 175.800 -0.057 0.000 1.119 49 F CA -0.720 57.246 58.000 -0.058 0.000 1.069 49 F CB 1.024 39.976 39.000 -0.080 0.000 1.124 49 F HN -0.225 nan 8.300 nan 0.000 0.472 50 K N 2.891 123.358 120.400 0.113 0.000 2.395 50 K HA 0.490 4.810 4.320 -0.001 0.000 0.247 50 K C -2.842 173.784 176.600 0.044 0.000 0.973 50 K CA -2.388 53.929 56.287 0.049 0.000 0.828 50 K CB 1.661 34.172 32.500 0.018 0.000 1.272 50 K HN 0.155 nan 8.250 nan 0.000 0.439 51 P HA -0.028 nan 4.420 nan 0.000 0.262 51 P C 0.633 177.942 177.300 0.015 0.000 1.182 51 P CA 1.206 64.311 63.100 0.008 0.000 0.761 51 P CB 0.249 31.948 31.700 -0.001 0.000 0.795 52 G N 1.998 110.806 108.800 0.013 0.000 2.179 52 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 52 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 52 G C 0.327 175.245 174.900 0.030 0.000 0.977 52 G CA -0.112 44.999 45.100 0.017 0.000 0.641 52 G HN 0.440 nan 8.290 nan 0.000 0.533 53 M N 0.960 120.587 119.600 0.046 0.000 2.240 53 M HA 0.332 4.811 4.480 -0.001 0.000 0.317 53 M C 0.574 176.914 176.300 0.065 0.000 1.087 53 M CA 0.894 56.232 55.300 0.064 0.000 1.176 53 M CB 0.389 33.050 32.600 0.103 0.000 1.439 53 M HN 0.108 nan 8.290 nan 0.000 0.452 54 T N 2.031 116.627 114.554 0.071 0.000 2.771 54 T HA 0.583 4.933 4.350 -0.001 0.000 0.281 54 T C -0.634 174.127 174.700 0.102 0.000 0.982 54 T CA -0.631 61.512 62.100 0.072 0.000 0.978 54 T CB 1.015 69.919 68.868 0.060 0.000 0.930 54 T HN 0.388 nan 8.240 nan 0.000 0.447 55 V N 3.427 123.407 119.914 0.109 0.000 2.876 55 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 55 V C -0.440 175.734 176.094 0.135 0.000 1.085 55 V CA -0.842 61.548 62.300 0.150 0.000 0.945 55 V CB 2.388 34.311 31.823 0.167 0.000 1.017 55 V HN 0.649 nan 8.190 nan 0.000 0.428 56 V N 2.428 122.436 119.914 0.158 0.000 2.435 56 V HA 0.495 4.615 4.120 -0.001 0.000 0.290 56 V C -0.837 175.357 176.094 0.166 0.000 1.030 56 V CA -0.319 62.066 62.300 0.141 0.000 0.881 56 V CB 1.831 33.735 31.823 0.136 0.000 0.983 56 V HN 0.949 nan 8.190 nan 0.000 0.445 57 D N 4.770 125.255 120.400 0.141 0.000 2.462 57 D HA 0.452 5.091 4.640 -0.001 0.000 0.245 57 D C -0.781 175.566 176.300 0.078 0.000 1.122 57 D CA -0.213 53.887 54.000 0.167 0.000 0.864 57 D CB 1.042 41.954 40.800 0.187 0.000 1.098 57 D HN 0.359 nan 8.370 nan 0.000 0.541 58 L N 2.742 123.973 121.223 0.014 0.000 2.309 58 L HA 0.600 4.939 4.340 -0.001 0.000 0.282 58 L C 1.295 178.087 176.870 -0.130 0.000 1.036 58 L CA -0.883 53.858 54.840 -0.165 0.000 0.806 58 L CB 1.810 43.660 42.059 -0.348 0.000 1.220 58 L HN 0.723 nan 8.230 nan 0.000 0.429 59 G N 2.243 110.974 108.800 -0.115 0.000 2.298 59 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.287 59 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.287 59 G C 0.783 175.639 174.900 -0.074 0.000 1.075 59 G CA 0.276 45.328 45.100 -0.081 0.000 0.960 59 G HN 0.909 nan 8.290 nan 0.000 0.502 60 A N -0.699 122.144 122.820 0.039 0.000 2.014 60 A HA 0.624 4.943 4.320 -0.001 0.000 0.218 60 A C 1.968 179.557 177.584 0.008 0.000 1.163 60 A CA 1.904 53.976 52.037 0.058 0.000 0.652 60 A CB -0.091 19.029 19.000 0.201 0.000 0.808 60 A HN 2.274 nan 8.150 nan 0.000 0.449 61 A N 0.782 123.617 122.820 0.025 0.000 2.462 61 A HA 0.460 4.779 4.320 -0.001 0.000 0.243 61 A C -0.712 176.843 177.584 -0.048 0.000 1.076 61 A CA -0.597 51.417 52.037 -0.039 0.000 0.773 61 A CB -0.005 18.996 19.000 0.002 0.000 1.010 61 A HN 0.308 nan 8.150 nan 0.000 0.493 62 P HA 0.163 nan 4.420 nan 0.000 0.249 62 P C 0.676 177.929 177.300 -0.077 0.000 1.229 62 P CA 1.046 64.104 63.100 -0.069 0.000 0.788 62 P CB 0.416 32.091 31.700 -0.042 0.000 1.072 63 G N -0.956 107.823 108.800 -0.035 0.000 2.173 63 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.142 63 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.142 63 G C 1.017 175.985 174.900 0.115 0.000 1.019 63 G CA -0.123 44.979 45.100 0.003 0.000 0.699 63 G HN 0.434 nan 8.290 nan 0.000 0.495 64 G N 0.168 109.072 108.800 0.172 0.000 2.421 64 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.216 64 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.216 64 G C 1.466 176.644 174.900 0.464 0.000 1.171 64 G CA 1.695 47.008 45.100 0.355 0.000 0.775 64 G HN 0.367 nan 8.290 nan 0.000 0.543 65 W N 1.331 122.663 121.300 0.052 0.000 2.358 65 W HA 0.058 4.717 4.660 -0.000 0.000 0.303 65 W C 3.067 179.556 176.519 -0.050 0.000 1.208 65 W CA 1.056 58.382 57.345 -0.032 0.000 1.274 65 W CB -0.980 28.455 29.460 -0.041 0.000 1.138 65 W HN 0.167 nan 8.180 nan 0.000 0.515 66 S N -0.496 115.332 115.700 0.214 0.000 2.368 66 S HA -0.257 4.212 4.470 -0.001 0.000 0.225 66 S C 1.795 176.422 174.600 0.045 0.000 1.030 66 S CA 1.622 59.872 58.200 0.084 0.000 0.999 66 S CB -0.534 62.715 63.200 0.083 0.000 0.844 66 S HN 0.412 nan 8.310 nan 0.000 0.459 67 Q N -0.319 119.552 119.800 0.118 0.000 2.061 67 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 67 Q C 1.994 178.066 176.000 0.120 0.000 0.984 67 Q CA 1.691 57.574 55.803 0.135 0.000 0.846 67 Q CB -0.327 28.540 28.738 0.215 0.000 0.902 67 Q HN 0.663 nan 8.270 nan 0.000 0.421 68 Y N 0.449 120.742 120.300 -0.012 0.000 2.145 68 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 68 Y C 2.103 177.777 175.900 -0.378 0.000 1.145 68 Y CA 1.680 59.577 58.100 -0.339 0.000 1.148 68 Y CB -0.348 37.597 38.460 -0.859 0.000 0.981 68 Y HN -0.032 nan 8.280 nan 0.000 0.507 69 V N -0.886 118.769 119.914 -0.432 0.000 2.392 69 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 69 V C 2.366 178.224 176.094 -0.392 0.000 1.059 69 V CA 1.710 63.639 62.300 -0.620 0.000 1.051 69 V CB -0.895 30.520 31.823 -0.681 0.000 0.658 69 V HN 0.351 nan 8.190 nan 0.000 0.455 70 V N 1.034 120.806 119.914 -0.237 0.000 2.469 70 V HA -0.272 3.848 4.120 -0.001 0.000 0.251 70 V C 2.791 178.776 176.094 -0.182 0.000 1.064 70 V CA 2.523 64.732 62.300 -0.152 0.000 1.066 70 V CB -1.106 30.669 31.823 -0.079 0.000 0.667 70 V HN 0.870 nan 8.190 nan 0.000 0.461 71 T N -2.610 111.786 114.554 -0.263 0.000 2.962 71 T HA -0.186 4.163 4.350 -0.001 0.000 0.270 71 T C 1.679 176.216 174.700 -0.270 0.000 1.088 71 T CA 1.105 63.055 62.100 -0.251 0.000 1.127 71 T CB -0.111 68.578 68.868 -0.298 0.000 0.883 71 T HN 0.456 nan 8.240 nan 0.000 0.493 72 Q N 0.891 120.487 119.800 -0.340 0.000 2.324 72 Q HA 0.308 4.648 4.340 -0.001 0.000 0.207 72 Q C 2.542 178.482 176.000 -0.100 0.000 0.928 72 Q CA 0.918 56.589 55.803 -0.221 0.000 0.890 72 Q CB -0.098 28.506 28.738 -0.223 0.000 1.001 72 Q HN 0.823 nan 8.270 nan 0.000 0.517 73 I N -2.572 117.937 120.570 -0.102 0.000 3.419 73 I HA 0.312 4.481 4.170 -0.001 0.000 0.286 73 I C 0.905 177.000 176.117 -0.038 0.000 1.268 73 I CA 0.625 61.905 61.300 -0.035 0.000 1.414 73 I CB -0.278 37.714 38.000 -0.013 0.000 1.074 73 I HN 0.077 nan 8.210 nan 0.000 0.457 74 G N 1.083 109.847 108.800 -0.061 0.000 2.855 74 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.352 74 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.352 74 G C 0.558 175.439 174.900 -0.031 0.000 1.415 74 G CA -0.328 44.746 45.100 -0.044 0.000 0.871 74 G HN 0.521 nan 8.290 nan 0.000 0.543 75 G N -0.761 108.026 108.800 -0.023 0.000 2.559 75 G HA2 0.058 4.018 3.960 -0.001 0.000 0.216 75 G HA3 0.058 4.018 3.960 -0.001 0.000 0.216 75 G C 1.343 176.239 174.900 -0.006 0.000 1.126 75 G CA 1.467 46.558 45.100 -0.014 0.000 0.778 75 G HN 0.743 nan 8.290 nan 0.000 0.543 76 K N 0.052 120.449 120.400 -0.005 0.000 2.374 76 K HA 0.192 4.512 4.320 -0.001 0.000 0.196 76 K C 1.412 178.016 176.600 0.006 0.000 1.023 76 K CA -0.000 56.288 56.287 0.002 0.000 1.103 76 K CB 0.838 33.339 32.500 0.002 0.000 0.848 76 K HN 0.228 nan 8.250 nan 0.000 0.528 77 G N 1.623 110.425 108.800 0.003 0.000 2.535 77 G HA2 0.449 4.409 3.960 -0.001 0.000 0.303 77 G HA3 0.449 4.409 3.960 -0.001 0.000 0.303 77 G C -0.649 174.260 174.900 0.014 0.000 1.237 77 G CA -0.587 44.521 45.100 0.013 0.000 0.986 77 G HN 0.220 nan 8.290 nan 0.000 0.494 78 R N -1.594 118.921 120.500 0.025 0.000 2.710 78 R HA 0.665 5.004 4.340 -0.001 0.000 0.270 78 R C -1.676 174.650 176.300 0.042 0.000 1.021 78 R CA -0.908 55.209 56.100 0.029 0.000 0.889 78 R CB 1.296 31.615 30.300 0.033 0.000 1.243 78 R HN 0.390 nan 8.270 nan 0.000 0.464 79 I N 1.750 122.349 120.570 0.048 0.000 2.569 79 I HA 0.404 4.574 4.170 -0.001 0.000 0.296 79 I C -0.837 175.330 176.117 0.083 0.000 1.028 79 I CA -1.394 59.946 61.300 0.067 0.000 1.082 79 I CB 2.246 40.282 38.000 0.061 0.000 1.264 79 I HN 0.470 nan 8.210 nan 0.000 0.429 80 I N 4.878 125.503 120.570 0.091 0.000 2.354 80 I HA 0.567 4.736 4.170 -0.001 0.000 0.286 80 I C 0.150 176.328 176.117 0.102 0.000 1.007 80 I CA 0.092 61.444 61.300 0.088 0.000 1.167 80 I CB 1.543 39.586 38.000 0.073 0.000 1.320 80 I HN 0.603 nan 8.210 nan 0.000 0.458 81 A N 4.858 127.755 122.820 0.129 0.000 2.354 81 A HA 0.896 5.216 4.320 -0.001 0.000 0.321 81 A C -1.082 176.540 177.584 0.063 0.000 1.125 81 A CA -0.594 51.549 52.037 0.175 0.000 0.799 81 A CB 1.799 21.004 19.000 0.342 0.000 1.293 81 A HN 0.776 nan 8.150 nan 0.000 0.452 82 C N 1.074 120.406 119.300 0.054 0.000 2.782 82 C HA 0.819 5.279 4.460 -0.001 0.000 0.328 82 C C -1.910 173.109 174.990 0.048 0.000 1.145 82 C CA -0.314 58.634 59.018 -0.117 0.000 1.358 82 C CB 0.990 28.682 27.740 -0.080 0.000 1.841 82 C HN 0.996 nan 8.230 nan 0.000 0.477 83 D N 2.923 123.349 120.400 0.043 0.000 2.654 83 D HA 0.258 4.897 4.640 -0.001 0.000 0.231 83 D C 0.419 176.795 176.300 0.127 0.000 1.239 83 D CA -0.463 53.636 54.000 0.166 0.000 0.790 83 D CB 1.953 42.942 40.800 0.315 0.000 1.480 83 D HN 0.600 nan 8.370 nan 0.000 0.442 84 L N 1.027 122.315 121.223 0.109 0.000 2.131 84 L HA 0.027 4.366 4.340 -0.001 0.000 0.210 84 L C 0.954 177.896 176.870 0.119 0.000 1.092 84 L CA 1.043 55.940 54.840 0.094 0.000 0.759 84 L CB -0.058 42.048 42.059 0.079 0.000 0.903 84 L HN 0.210 nan 8.230 nan 0.000 0.435 85 L N 0.082 121.394 121.223 0.148 0.000 2.379 85 L HA 0.310 4.649 4.340 -0.001 0.000 0.269 85 L C -2.049 174.956 176.870 0.226 0.000 1.084 85 L CA -2.012 52.912 54.840 0.141 0.000 0.802 85 L CB 0.537 42.647 42.059 0.085 0.000 1.175 85 L HN -0.182 nan 8.230 nan 0.000 0.448 86 P HA 0.288 nan 4.420 nan 0.000 0.276 86 P C -1.237 176.029 177.300 -0.056 0.000 1.252 86 P CA -0.468 62.729 63.100 0.161 0.000 0.802 86 P CB 1.471 33.233 31.700 0.103 0.000 1.035 87 M N -1.500 117.916 119.600 -0.306 0.000 2.721 87 M HA 0.525 5.004 4.480 -0.001 0.000 0.271 87 M C -1.383 174.724 176.300 -0.321 0.000 1.259 87 M CA -0.939 54.137 55.300 -0.374 0.000 0.835 87 M CB 1.465 33.735 32.600 -0.549 0.000 1.689 87 M HN -0.109 nan 8.290 nan 0.000 0.470 88 D N 3.405 123.678 120.400 -0.212 0.000 2.443 88 D HA 0.339 4.978 4.640 -0.001 0.000 0.239 88 D C -2.170 174.039 176.300 -0.152 0.000 1.136 88 D CA -0.294 53.624 54.000 -0.136 0.000 0.879 88 D CB 0.534 41.280 40.800 -0.089 0.000 1.195 88 D HN 0.389 nan 8.370 nan 0.000 0.443 89 P HA 0.248 nan 4.420 nan 0.000 0.272 89 P C -0.355 176.923 177.300 -0.036 0.000 1.223 89 P CA -0.118 62.955 63.100 -0.046 0.000 0.784 89 P CB 0.882 32.583 31.700 0.001 0.000 0.923 90 I N 0.905 121.466 120.570 -0.014 0.000 2.499 90 I HA 0.170 4.339 4.170 -0.001 0.000 0.288 90 I C -0.036 176.088 176.117 0.012 0.000 1.048 90 I CA -1.379 59.917 61.300 -0.006 0.000 1.062 90 I CB 2.367 40.364 38.000 -0.006 0.000 1.238 90 I HN -0.021 nan 8.210 nan 0.000 0.426 91 V N 5.597 125.516 119.914 0.007 0.000 2.540 91 V HA 0.226 4.346 4.120 -0.001 0.000 0.297 91 V C 1.241 177.342 176.094 0.012 0.000 1.024 91 V CA 1.599 63.905 62.300 0.011 0.000 1.105 91 V CB 0.346 32.171 31.823 0.005 0.000 0.938 91 V HN 1.195 nan 8.190 nan 0.000 0.482 92 G N 3.831 112.643 108.800 0.020 0.000 2.179 92 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 92 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 92 G C -0.105 174.816 174.900 0.035 0.000 0.990 92 G CA -0.071 45.041 45.100 0.020 0.000 0.646 92 G HN 0.816 nan 8.290 nan 0.000 0.517 93 V N 1.686 121.629 119.914 0.049 0.000 2.409 93 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 93 V C -0.965 175.195 176.094 0.110 0.000 1.020 93 V CA -1.004 61.344 62.300 0.080 0.000 0.848 93 V CB 1.828 33.701 31.823 0.085 0.000 0.990 93 V HN 0.200 nan 8.190 nan 0.000 0.430 94 D N 4.479 124.947 120.400 0.113 0.000 2.396 94 D HA 0.309 4.949 4.640 -0.001 0.000 0.225 94 D C -0.677 175.720 176.300 0.162 0.000 1.121 94 D CA 0.055 54.123 54.000 0.114 0.000 0.853 94 D CB 1.304 42.147 40.800 0.072 0.000 1.043 94 D HN 0.367 nan 8.370 nan 0.000 0.500 95 F N 3.426 123.395 119.950 0.031 0.000 2.415 95 F HA 0.395 4.922 4.527 0.000 0.000 0.348 95 F C -1.081 174.741 175.800 0.036 0.000 1.119 95 F CA -0.846 57.173 58.000 0.033 0.000 1.069 95 F CB 0.732 39.749 39.000 0.028 0.000 1.124 95 F HN 0.100 nan 8.300 nan 0.000 0.472 96 L N 6.447 127.173 121.223 -0.828 0.000 2.325 96 L HA 0.407 4.746 4.340 -0.001 0.000 0.281 96 L C -0.624 175.696 176.870 -0.917 0.000 1.004 96 L CA -0.750 53.718 54.840 -0.620 0.000 0.823 96 L CB 1.782 43.678 42.059 -0.272 0.000 1.236 96 L HN 0.606 nan 8.230 nan 0.000 0.415 97 Q N 2.546 121.993 119.800 -0.588 0.000 2.360 97 Q HA 0.635 4.975 4.340 -0.001 0.000 0.254 97 Q C -0.497 175.433 176.000 -0.117 0.000 0.975 97 Q CA -0.288 55.327 55.803 -0.313 0.000 0.912 97 Q CB 1.651 30.395 28.738 0.010 0.000 1.212 97 Q HN 0.900 nan 8.270 nan 0.000 0.452 98 G N 2.378 111.138 108.800 -0.066 0.000 2.451 98 G HA2 0.062 4.022 3.960 -0.001 0.000 0.292 98 G HA3 0.062 4.022 3.960 -0.001 0.000 0.292 98 G C -1.868 173.061 174.900 0.048 0.000 1.427 98 G CA -0.758 44.341 45.100 -0.002 0.000 0.792 98 G HN 0.531 nan 8.290 nan 0.000 0.498 99 D N -0.034 120.402 120.400 0.061 0.000 2.325 99 D HA 0.219 4.858 4.640 -0.001 0.000 0.251 99 D C 0.769 177.146 176.300 0.127 0.000 1.196 99 D CA -0.621 53.435 54.000 0.094 0.000 0.866 99 D CB 0.887 41.728 40.800 0.068 0.000 1.101 99 D HN 0.127 nan 8.370 nan 0.000 0.476 100 F N 4.270 124.221 119.950 0.001 0.000 2.451 100 F HA -0.018 4.510 4.527 0.001 0.000 0.299 100 F C 1.880 177.676 175.800 -0.007 0.000 1.101 100 F CA 0.875 58.870 58.000 -0.008 0.000 1.436 100 F CB 0.205 39.200 39.000 -0.009 0.000 1.074 100 F HN 0.368 nan 8.300 nan 0.000 0.553 101 R N -0.235 120.276 120.500 0.018 0.000 2.235 101 R HA -0.081 4.258 4.340 -0.001 0.000 0.213 101 R C 0.226 176.494 176.300 -0.052 0.000 1.059 101 R CA 0.604 56.692 56.100 -0.019 0.000 0.997 101 R CB -0.437 29.959 30.300 0.159 0.000 0.884 101 R HN 0.137 nan 8.270 nan 0.000 0.462 102 D N 0.561 120.923 120.400 -0.062 0.000 2.295 102 D HA -0.036 4.603 4.640 -0.001 0.000 0.248 102 D C 0.761 176.998 176.300 -0.105 0.000 1.154 102 D CA 0.117 54.086 54.000 -0.053 0.000 0.857 102 D CB 1.461 42.249 40.800 -0.019 0.000 1.117 102 D HN -0.177 nan 8.370 nan 0.000 0.468 103 E N 3.137 123.287 120.200 -0.083 0.000 2.171 103 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 103 E C 2.153 178.708 176.600 -0.074 0.000 0.997 103 E CA 1.057 57.402 56.400 -0.091 0.000 0.810 103 E CB -0.285 29.383 29.700 -0.053 0.000 0.738 103 E HN 0.654 nan 8.360 nan 0.000 0.467 104 L N -0.553 120.641 121.223 -0.049 0.000 2.046 104 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 104 L C 2.648 179.498 176.870 -0.033 0.000 1.077 104 L CA 1.255 56.075 54.840 -0.033 0.000 0.747 104 L CB -0.456 41.590 42.059 -0.020 0.000 0.896 104 L HN 0.210 nan 8.230 nan 0.000 0.432 105 V N -0.490 119.401 119.914 -0.038 0.000 2.407 105 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 105 V C 2.440 178.525 176.094 -0.016 0.000 1.055 105 V CA 1.776 64.065 62.300 -0.018 0.000 1.049 105 V CB -0.385 31.440 31.823 0.003 0.000 0.662 105 V HN 0.443 nan 8.190 nan 0.000 0.455 106 M N 1.780 121.333 119.600 -0.079 0.000 2.065 106 M HA -0.152 4.327 4.480 -0.001 0.000 0.259 106 M C 2.272 178.563 176.300 -0.015 0.000 1.069 106 M CA 2.896 58.154 55.300 -0.070 0.000 1.110 106 M CB -1.088 31.424 32.600 -0.148 0.000 1.328 106 M HN 0.228 nan 8.290 nan 0.000 0.405 107 K N -0.017 120.367 120.400 -0.026 0.000 2.059 107 K HA -0.058 4.261 4.320 -0.001 0.000 0.212 107 K C 2.260 178.860 176.600 0.000 0.000 1.050 107 K CA 2.547 58.827 56.287 -0.011 0.000 0.927 107 K CB -2.112 30.379 32.500 -0.015 0.000 0.714 107 K HN 0.760 nan 8.250 nan 0.000 0.447 108 A N 0.452 123.272 122.820 -0.001 0.000 1.930 108 A HA 0.125 4.445 4.320 -0.001 0.000 0.217 108 A C 2.490 180.081 177.584 0.012 0.000 1.175 108 A CA 1.390 53.428 52.037 0.002 0.000 0.627 108 A CB -0.239 18.757 19.000 -0.007 0.000 0.815 108 A HN 0.450 nan 8.150 nan 0.000 0.443 109 L N -0.548 120.692 121.223 0.029 0.000 2.056 109 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 109 L C 2.438 179.337 176.870 0.048 0.000 1.078 109 L CA 0.926 55.796 54.840 0.050 0.000 0.749 109 L CB -0.494 41.631 42.059 0.110 0.000 0.901 109 L HN 0.366 nan 8.230 nan 0.000 0.433 110 L N -0.504 120.744 121.223 0.042 0.000 2.191 110 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 110 L C 2.375 179.261 176.870 0.026 0.000 1.103 110 L CA 1.153 56.014 54.840 0.035 0.000 0.769 110 L CB -0.528 41.545 42.059 0.024 0.000 0.908 110 L HN 0.340 nan 8.230 nan 0.000 0.438 111 E N -0.118 120.095 120.200 0.020 0.000 2.204 111 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 111 E C 2.194 178.806 176.600 0.020 0.000 0.989 111 E CA 0.746 57.155 56.400 0.016 0.000 0.824 111 E CB 0.106 29.813 29.700 0.011 0.000 0.756 111 E HN 0.306 nan 8.360 nan 0.000 0.477 112 R N -0.256 120.259 120.500 0.025 0.000 2.140 112 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 112 R C 2.152 178.472 176.300 0.034 0.000 1.059 112 R CA 0.320 56.438 56.100 0.029 0.000 1.000 112 R CB -0.107 30.211 30.300 0.031 0.000 0.910 112 R HN -0.011 nan 8.270 nan 0.000 0.455 113 V N -0.114 119.823 119.914 0.038 0.000 2.307 113 V HA 0.030 4.150 4.120 -0.001 0.000 0.245 113 V C 1.625 177.737 176.094 0.031 0.000 1.045 113 V CA 1.571 63.896 62.300 0.040 0.000 1.024 113 V CB -1.092 30.759 31.823 0.047 0.000 0.651 113 V HN 0.620 nan 8.190 nan 0.000 0.449 114 G N 0.654 109.469 108.800 0.026 0.000 2.566 114 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.280 114 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.280 114 G C 0.230 175.141 174.900 0.019 0.000 1.225 114 G CA 0.444 45.557 45.100 0.020 0.000 0.966 114 G HN 0.399 nan 8.290 nan 0.000 0.560 115 D N 1.210 121.620 120.400 0.016 0.000 2.328 115 D HA 0.267 4.906 4.640 -0.001 0.000 0.226 115 D C 1.116 177.427 176.300 0.017 0.000 1.066 115 D CA 0.703 54.711 54.000 0.014 0.000 0.861 115 D CB 0.049 40.855 40.800 0.011 0.000 0.912 115 D HN 0.327 nan 8.370 nan 0.000 0.521 116 S N 1.250 116.964 115.700 0.022 0.000 2.537 116 S HA 0.048 4.517 4.470 -0.001 0.000 0.286 116 S C 0.669 175.285 174.600 0.027 0.000 1.299 116 S CA -0.098 58.117 58.200 0.025 0.000 1.067 116 S CB 1.226 64.445 63.200 0.031 0.000 0.864 116 S HN 0.043 nan 8.310 nan 0.000 0.494 117 K N 1.995 122.410 120.400 0.025 0.000 2.350 117 K HA 0.249 4.568 4.320 -0.001 0.000 0.279 117 K C -0.692 175.932 176.600 0.039 0.000 1.027 117 K CA -0.289 56.014 56.287 0.027 0.000 0.969 117 K CB 0.735 33.248 32.500 0.021 0.000 0.954 117 K HN 0.292 nan 8.250 nan 0.000 0.474 118 V N 4.044 123.986 119.914 0.046 0.000 2.350 118 V HA 0.043 4.162 4.120 -0.001 0.000 0.276 118 V C 0.549 176.687 176.094 0.073 0.000 1.028 118 V CA -0.321 62.019 62.300 0.067 0.000 0.860 118 V CB 1.290 33.158 31.823 0.075 0.000 0.990 118 V HN 0.731 nan 8.190 nan 0.000 0.453 119 Q N 3.326 123.174 119.800 0.081 0.000 2.354 119 Q HA 0.221 4.560 4.340 -0.001 0.000 0.203 119 Q C -0.064 175.993 176.000 0.095 0.000 0.933 119 Q CA 0.654 56.502 55.803 0.076 0.000 0.901 119 Q CB 0.659 29.433 28.738 0.060 0.000 1.007 119 Q HN 0.623 nan 8.270 nan 0.000 0.495 120 V N 0.035 120.030 119.914 0.135 0.000 2.808 120 V HA 0.405 4.524 4.120 -0.001 0.000 0.308 120 V C -1.084 175.146 176.094 0.226 0.000 1.099 120 V CA -0.975 61.424 62.300 0.165 0.000 0.920 120 V CB 2.425 34.352 31.823 0.174 0.000 1.014 120 V HN -0.264 nan 8.190 nan 0.000 0.425 121 V N 5.908 125.991 119.914 0.282 0.000 2.384 121 V HA 0.587 4.706 4.120 -0.001 0.000 0.287 121 V C -0.056 176.289 176.094 0.419 0.000 1.020 121 V CA -0.378 62.125 62.300 0.338 0.000 0.850 121 V CB 1.519 33.550 31.823 0.346 0.000 0.987 121 V HN 0.929 nan 8.190 nan 0.000 0.436 122 M N 3.170 122.980 119.600 0.350 0.000 2.393 122 M HA 0.820 5.300 4.480 -0.001 0.000 0.316 122 M C -0.694 175.823 176.300 0.362 0.000 1.087 122 M CA -0.320 55.198 55.300 0.365 0.000 0.937 122 M CB 2.133 34.987 32.600 0.424 0.000 1.668 122 M HN 0.460 nan 8.290 nan 0.000 0.438 123 S N 0.944 116.837 115.700 0.321 0.000 2.594 123 S HA 0.374 4.844 4.470 -0.001 0.000 0.296 123 S C -1.070 173.559 174.600 0.049 0.000 1.124 123 S CA -0.394 57.891 58.200 0.142 0.000 1.011 123 S CB 1.547 64.804 63.200 0.095 0.000 1.016 123 S HN 0.878 nan 8.310 nan 0.000 0.485 124 D N 3.964 124.212 120.400 -0.254 0.000 2.538 124 D HA 0.311 4.950 4.640 -0.001 0.000 0.231 124 D C 0.143 176.290 176.300 -0.255 0.000 1.229 124 D CA -0.086 53.633 54.000 -0.468 0.000 0.828 124 D CB 0.149 40.194 40.800 -1.259 0.000 1.035 124 D HN 0.590 nan 8.370 nan 0.000 0.495 125 M N 0.946 120.460 119.600 -0.145 0.000 2.245 125 M HA 0.401 4.881 4.480 -0.001 0.000 0.344 125 M C -0.021 176.275 176.300 -0.006 0.000 1.170 125 M CA 0.169 55.424 55.300 -0.074 0.000 1.135 125 M CB 1.281 33.849 32.600 -0.053 0.000 1.574 125 M HN 0.074 nan 8.290 nan 0.000 0.452 126 A N 4.155 126.998 122.820 0.039 0.000 2.547 126 A HA 0.842 5.162 4.320 -0.001 0.000 0.297 126 A C -2.741 174.886 177.584 0.071 0.000 1.056 126 A CA -1.096 51.017 52.037 0.127 0.000 0.688 126 A CB 1.138 20.260 19.000 0.204 0.000 1.282 126 A HN 0.593 nan 8.150 nan 0.000 0.400 127 P HA 0.277 nan 4.420 nan 0.000 0.278 127 P C -0.912 176.388 177.300 0.000 0.000 1.266 127 P CA -0.568 62.549 63.100 0.028 0.000 0.807 127 P CB 0.531 32.245 31.700 0.022 0.000 1.094 128 N N 1.370 120.072 118.700 0.003 0.000 2.468 128 N HA 0.064 4.804 4.740 -0.001 0.000 0.265 128 N C -0.286 175.204 175.510 -0.033 0.000 1.199 128 N CA 0.229 53.274 53.050 -0.008 0.000 0.928 128 N CB 0.174 38.662 38.487 0.002 0.000 1.059 128 N HN 0.422 nan 8.380 nan 0.000 0.467 129 M N 1.599 121.168 119.600 -0.052 0.000 2.238 129 M HA 0.072 4.551 4.480 -0.001 0.000 0.350 129 M C 1.310 177.574 176.300 -0.060 0.000 1.138 129 M CA -0.581 54.669 55.300 -0.083 0.000 1.040 129 M CB 1.661 34.178 32.600 -0.138 0.000 1.639 129 M HN 0.782 nan 8.290 nan 0.000 0.451 130 S N 1.192 116.856 115.700 -0.060 0.000 2.436 130 S HA 0.125 4.594 4.470 -0.001 0.000 0.228 130 S C 1.322 175.895 174.600 -0.046 0.000 1.014 130 S CA 0.782 58.955 58.200 -0.044 0.000 0.950 130 S CB -0.007 63.169 63.200 -0.040 0.000 0.784 130 S HN 1.117 nan 8.310 nan 0.000 0.504 131 G N -0.079 108.684 108.800 -0.061 0.000 2.218 131 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 131 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 131 G C 0.146 175.013 174.900 -0.055 0.000 0.994 131 G CA 0.070 45.136 45.100 -0.056 0.000 0.637 131 G HN 0.617 nan 8.290 nan 0.000 0.505 132 T N 2.652 117.173 114.554 -0.055 0.000 2.753 132 T HA 0.506 4.855 4.350 -0.001 0.000 0.297 132 T C -1.049 173.616 174.700 -0.059 0.000 0.981 132 T CA -0.771 61.301 62.100 -0.047 0.000 0.956 132 T CB 2.220 71.066 68.868 -0.037 0.000 0.936 132 T HN -0.019 nan 8.240 nan 0.000 0.463 133 P HA -0.097 nan 4.420 nan 0.000 0.216 133 P C 1.331 178.602 177.300 -0.049 0.000 1.150 133 P CA 0.603 63.663 63.100 -0.066 0.000 0.843 133 P CB 0.141 31.811 31.700 -0.050 0.000 0.787 134 A N -1.360 121.440 122.820 -0.033 0.000 2.216 134 A HA -0.043 4.277 4.320 -0.001 0.000 0.214 134 A C 2.011 179.579 177.584 -0.026 0.000 1.160 134 A CA 1.255 53.279 52.037 -0.022 0.000 0.725 134 A CB -1.087 17.904 19.000 -0.015 0.000 0.784 134 A HN 0.094 nan 8.150 nan 0.000 0.472 135 V N -0.957 118.935 119.914 -0.037 0.000 2.806 135 V HA -0.026 4.093 4.120 -0.001 0.000 0.239 135 V C 1.765 177.829 176.094 -0.050 0.000 1.113 135 V CA 1.170 63.447 62.300 -0.038 0.000 1.137 135 V CB -0.296 31.505 31.823 -0.037 0.000 0.865 135 V HN 0.368 nan 8.190 nan 0.000 0.482 136 D N 0.629 120.981 120.400 -0.079 0.000 2.144 136 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 136 D C 2.112 178.334 176.300 -0.130 0.000 0.978 136 D CA 1.103 55.029 54.000 -0.122 0.000 0.833 136 D CB -0.020 40.669 40.800 -0.185 0.000 0.961 136 D HN 0.220 nan 8.370 nan 0.000 0.470 137 I N 1.029 121.538 120.570 -0.103 0.000 2.202 137 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 137 I C -0.616 175.499 176.117 -0.003 0.000 1.091 137 I CA 1.101 62.366 61.300 -0.058 0.000 1.368 137 I CB -2.116 35.869 38.000 -0.024 0.000 1.058 137 I HN -0.039 nan 8.210 nan 0.000 0.410 138 P HA -0.107 nan 4.420 nan 0.000 0.217 138 P C 1.753 179.084 177.300 0.051 0.000 1.150 138 P CA 1.466 64.582 63.100 0.025 0.000 0.832 138 P CB -0.086 31.616 31.700 0.004 0.000 0.787 139 R N -0.480 120.036 120.500 0.028 0.000 2.081 139 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 139 R C 2.285 178.645 176.300 0.100 0.000 1.131 139 R CA 1.604 57.742 56.100 0.063 0.000 0.960 139 R CB -1.078 29.235 30.300 0.021 0.000 0.856 139 R HN 0.143 nan 8.270 nan 0.000 0.436 140 A N 0.914 123.765 122.820 0.051 0.000 1.898 140 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 140 A C 2.115 179.752 177.584 0.087 0.000 1.181 140 A CA 1.139 53.231 52.037 0.092 0.000 0.620 140 A CB -0.266 18.805 19.000 0.118 0.000 0.819 140 A HN 0.103 nan 8.150 nan 0.000 0.442 141 M N -1.758 117.882 119.600 0.067 0.000 2.213 141 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 141 M C 2.096 178.436 176.300 0.066 0.000 1.062 141 M CA 1.254 56.558 55.300 0.007 0.000 1.105 141 M CB -1.304 31.312 32.600 0.027 0.000 1.385 141 M HN 0.632 nan 8.290 nan 0.000 0.417 142 Y N 1.336 121.641 120.300 0.008 0.000 2.181 142 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 142 Y C 2.084 178.027 175.900 0.072 0.000 1.146 142 Y CA 1.538 59.660 58.100 0.036 0.000 1.164 142 Y CB -0.585 37.896 38.460 0.035 0.000 0.982 142 Y HN 0.125 nan 8.280 nan 0.000 0.515 143 L N -0.537 120.682 121.223 -0.007 0.000 2.056 143 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 143 L C 2.518 179.394 176.870 0.009 0.000 1.078 143 L CA 1.399 56.221 54.840 -0.031 0.000 0.749 143 L CB -0.957 41.137 42.059 0.059 0.000 0.901 143 L HN 0.271 nan 8.230 nan 0.000 0.433 144 V N -3.659 116.239 119.914 -0.026 0.000 2.809 144 V HA -0.087 4.032 4.120 -0.001 0.000 0.256 144 V C 2.229 178.394 176.094 0.117 0.000 1.080 144 V CA 1.099 63.394 62.300 -0.008 0.000 1.102 144 V CB -0.460 31.193 31.823 -0.285 0.000 0.705 144 V HN 0.338 nan 8.190 nan 0.000 0.475 145 E N 0.925 121.145 120.200 0.034 0.000 2.072 145 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 145 E C 2.252 178.926 176.600 0.123 0.000 0.985 145 E CA 1.529 58.034 56.400 0.175 0.000 0.801 145 E CB -0.273 29.511 29.700 0.139 0.000 0.750 145 E HN 0.618 nan 8.360 nan 0.000 0.452 146 L N 0.495 121.709 121.223 -0.014 0.000 2.046 146 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 146 L C 2.551 179.613 176.870 0.319 0.000 1.077 146 L CA 1.127 55.986 54.840 0.032 0.000 0.747 146 L CB -0.542 41.472 42.059 -0.075 0.000 0.896 146 L HN 0.070 nan 8.230 nan 0.000 0.432 147 A N -0.122 122.921 122.820 0.372 0.000 1.902 147 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 147 A C 2.178 179.928 177.584 0.276 0.000 1.181 147 A CA 1.602 53.870 52.037 0.384 0.000 0.623 147 A CB -0.607 18.630 19.000 0.395 0.000 0.818 147 A HN 0.330 nan 8.150 nan 0.000 0.443 148 L N -0.323 121.066 121.223 0.277 0.000 2.093 148 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 148 L C 2.168 179.017 176.870 -0.036 0.000 1.085 148 L CA 2.542 57.382 54.840 -0.001 0.000 0.755 148 L CB -0.556 41.615 42.059 0.187 0.000 0.904 148 L HN 0.455 nan 8.230 nan 0.000 0.435 149 E N -0.528 119.707 120.200 0.059 0.000 2.072 149 E HA -0.267 4.083 4.350 -0.001 0.000 0.191 149 E C 2.258 178.869 176.600 0.019 0.000 0.985 149 E CA 1.824 58.239 56.400 0.024 0.000 0.801 149 E CB -0.368 29.347 29.700 0.024 0.000 0.750 149 E HN 0.521 nan 8.360 nan 0.000 0.452 150 M N -0.545 119.108 119.600 0.088 0.000 2.175 150 M HA -0.158 4.321 4.480 -0.001 0.000 0.264 150 M C 2.315 178.633 176.300 0.030 0.000 1.063 150 M CA 1.530 56.897 55.300 0.112 0.000 1.119 150 M CB -0.326 32.456 32.600 0.303 0.000 1.377 150 M HN 0.403 nan 8.290 nan 0.000 0.415 151 C N 1.002 120.262 119.300 -0.067 0.000 2.413 151 C HA -0.169 4.290 4.460 -0.001 0.000 0.276 151 C C 2.712 177.631 174.990 -0.118 0.000 1.236 151 C CA 1.332 60.244 59.018 -0.177 0.000 1.735 151 C CB -1.029 26.332 27.740 -0.631 0.000 2.031 151 C HN 0.567 nan 8.230 nan 0.000 0.474 152 R N 0.354 120.782 120.500 -0.119 0.000 2.091 152 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 152 R C 1.693 177.957 176.300 -0.060 0.000 1.136 152 R CA 2.074 58.117 56.100 -0.095 0.000 0.959 152 R CB -0.473 29.784 30.300 -0.073 0.000 0.856 152 R HN 0.609 nan 8.270 nan 0.000 0.437 153 D N -0.531 119.849 120.400 -0.033 0.000 2.194 153 D HA -0.095 4.545 4.640 -0.001 0.000 0.204 153 D C 1.785 178.082 176.300 -0.005 0.000 0.964 153 D CA 1.225 55.216 54.000 -0.015 0.000 0.846 153 D CB 0.238 41.037 40.800 -0.001 0.000 0.962 153 D HN 0.278 nan 8.370 nan 0.000 0.490 154 V N -1.994 117.923 119.914 0.005 0.000 3.539 154 V HA 0.262 4.381 4.120 -0.001 0.000 0.262 154 V C 0.527 176.634 176.094 0.022 0.000 1.381 154 V CA -0.441 61.871 62.300 0.021 0.000 1.060 154 V CB -0.081 31.770 31.823 0.048 0.000 0.842 154 V HN -0.062 nan 8.190 nan 0.000 0.445 155 L N 3.275 124.506 121.223 0.013 0.000 2.462 155 L HA 0.690 5.029 4.340 -0.001 0.000 0.272 155 L C 0.841 177.713 176.870 0.003 0.000 1.166 155 L CA 0.558 55.416 54.840 0.031 0.000 0.880 155 L CB 0.370 42.459 42.059 0.051 0.000 1.142 155 L HN 0.427 nan 8.230 nan 0.000 0.473 156 A N 6.821 129.651 122.820 0.017 0.000 2.366 156 A HA 0.520 4.840 4.320 -0.001 0.000 0.249 156 A C -2.288 175.284 177.584 -0.020 0.000 1.084 156 A CA -1.145 50.891 52.037 -0.002 0.000 0.794 156 A CB -0.664 18.343 19.000 0.011 0.000 1.034 156 A HN 0.701 nan 8.150 nan 0.000 0.491 157 P HA 0.244 nan 4.420 nan 0.000 0.266 157 P C 1.005 178.287 177.300 -0.030 0.000 1.195 157 P CA 1.959 65.024 63.100 -0.057 0.000 0.768 157 P CB 0.601 32.272 31.700 -0.049 0.000 0.838 158 G N 1.515 110.295 108.800 -0.033 0.000 2.205 158 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.261 158 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.261 158 G C 0.679 175.606 174.900 0.044 0.000 0.980 158 G CA -0.049 45.053 45.100 0.003 0.000 0.632 158 G HN 0.886 nan 8.290 nan 0.000 0.533 159 G N -0.445 108.393 108.800 0.064 0.000 2.621 159 G HA2 0.582 4.542 3.960 -0.001 0.000 0.271 159 G HA3 0.582 4.542 3.960 -0.001 0.000 0.271 159 G C 0.086 175.128 174.900 0.237 0.000 1.236 159 G CA 0.746 45.916 45.100 0.117 0.000 0.958 159 G HN 0.930 nan 8.290 nan 0.000 0.512 160 S N -1.329 114.484 115.700 0.187 0.000 2.600 160 S HA 0.668 5.138 4.470 -0.001 0.000 0.300 160 S C -1.548 173.175 174.600 0.204 0.000 1.087 160 S CA -0.338 57.948 58.200 0.144 0.000 0.965 160 S CB 1.785 64.953 63.200 -0.053 0.000 1.089 160 S HN 0.524 nan 8.310 nan 0.000 0.496 161 F N 2.130 121.965 119.950 -0.192 0.000 2.539 161 F HA 0.702 5.229 4.527 -0.001 0.000 0.318 161 F C -1.106 174.593 175.800 -0.168 0.000 1.135 161 F CA -1.102 56.808 58.000 -0.151 0.000 0.915 161 F CB 1.288 40.142 39.000 -0.243 0.000 1.176 161 F HN 0.368 nan 8.300 nan 0.000 0.440 162 V N 7.942 127.657 119.914 -0.333 0.000 2.531 162 V HA 0.880 4.999 4.120 -0.001 0.000 0.301 162 V C -2.174 173.680 176.094 -0.399 0.000 1.034 162 V CA -0.523 61.578 62.300 -0.332 0.000 0.865 162 V CB 1.685 33.422 31.823 -0.144 0.000 0.995 162 V HN 0.808 nan 8.190 nan 0.000 0.424 163 V N 6.871 126.564 119.914 -0.369 0.000 2.808 163 V HA 0.550 4.669 4.120 -0.001 0.000 0.308 163 V C -0.464 175.575 176.094 -0.092 0.000 1.099 163 V CA -0.857 61.296 62.300 -0.245 0.000 0.920 163 V CB 2.017 33.536 31.823 -0.507 0.000 1.014 163 V HN 1.037 nan 8.190 nan 0.000 0.425 164 K N 4.910 125.232 120.400 -0.130 0.000 2.339 164 K HA 0.616 4.936 4.320 -0.001 0.000 0.286 164 K C -1.333 174.995 176.600 -0.454 0.000 1.050 164 K CA -0.124 55.809 56.287 -0.590 0.000 0.956 164 K CB 1.113 33.307 32.500 -0.510 0.000 0.990 164 K HN 0.604 nan 8.250 nan 0.000 0.475 165 V N 4.893 124.489 119.914 -0.530 0.000 3.007 165 V HA 0.464 4.583 4.120 -0.001 0.000 0.311 165 V C -0.922 174.870 176.094 -0.502 0.000 1.120 165 V CA -0.958 61.156 62.300 -0.310 0.000 0.980 165 V CB 1.703 33.553 31.823 0.046 0.000 1.033 165 V HN 0.597 nan 8.190 nan 0.000 0.429 166 F N 0.652 120.565 119.950 -0.062 0.000 2.425 166 F HA 0.508 5.034 4.527 -0.001 0.000 0.331 166 F C 0.743 176.466 175.800 -0.129 0.000 1.085 166 F CA -0.516 57.422 58.000 -0.104 0.000 1.028 166 F CB 1.262 40.215 39.000 -0.079 0.000 1.177 166 F HN 0.427 nan 8.300 nan 0.000 0.487 167 Q N 1.265 121.016 119.800 -0.082 0.000 2.395 167 Q HA 0.448 4.788 4.340 -0.001 0.000 0.271 167 Q C 0.521 176.504 176.000 -0.028 0.000 1.026 167 Q CA 0.806 56.462 55.803 -0.246 0.000 0.900 167 Q CB 0.757 29.365 28.738 -0.218 0.000 1.266 167 Q HN 0.970 nan 8.270 nan 0.000 0.430 168 G N 1.296 110.096 108.800 -0.001 0.000 2.306 168 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.262 168 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.262 168 G C -1.187 173.793 174.900 0.134 0.000 1.263 168 G CA -0.738 44.402 45.100 0.066 0.000 1.088 168 G HN 0.682 nan 8.290 nan 0.000 0.489 169 E N 0.821 121.080 120.200 0.098 0.000 2.465 169 E HA 0.352 4.701 4.350 -0.001 0.000 0.260 169 E C 1.501 178.179 176.600 0.129 0.000 0.980 169 E CA 1.542 58.002 56.400 0.100 0.000 0.927 169 E CB -0.158 29.580 29.700 0.062 0.000 0.934 169 E HN 2.342 nan 8.360 nan 0.000 0.459 170 G N 4.280 113.161 108.800 0.135 0.000 2.268 170 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.240 170 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.240 170 G C 0.510 175.520 174.900 0.183 0.000 1.010 170 G CA 0.315 45.496 45.100 0.136 0.000 0.618 170 G HN 0.661 nan 8.290 nan 0.000 0.516 171 F N 2.034 122.037 119.950 0.088 0.000 2.102 171 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 171 F C 2.144 178.025 175.800 0.135 0.000 1.105 171 F CA 2.459 60.527 58.000 0.113 0.000 1.239 171 F CB -0.207 38.839 39.000 0.075 0.000 0.991 171 F HN 0.274 nan 8.300 nan 0.000 0.474 172 D N 0.031 120.451 120.400 0.033 0.000 2.097 172 D HA -0.267 4.373 4.640 -0.001 0.000 0.195 172 D C 2.086 178.338 176.300 -0.081 0.000 0.989 172 D CA 1.633 55.589 54.000 -0.074 0.000 0.827 172 D CB -0.255 40.582 40.800 0.062 0.000 0.966 172 D HN 0.589 nan 8.370 nan 0.000 0.456 173 E N -1.208 119.000 120.200 0.013 0.000 2.150 173 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 173 E C 2.071 178.699 176.600 0.048 0.000 0.985 173 E CA 0.538 56.959 56.400 0.035 0.000 0.814 173 E CB -0.190 29.554 29.700 0.073 0.000 0.752 173 E HN 0.338 nan 8.360 nan 0.000 0.466 174 Y N 0.534 120.788 120.300 -0.077 0.000 2.220 174 Y HA -0.163 4.386 4.550 -0.001 0.000 0.291 174 Y C 1.994 177.828 175.900 -0.109 0.000 1.129 174 Y CA 1.360 59.429 58.100 -0.052 0.000 1.161 174 Y CB -0.243 38.206 38.460 -0.019 0.000 0.997 174 Y HN 0.166 nan 8.280 nan 0.000 0.522 175 L N 0.737 121.821 121.223 -0.232 0.000 2.046 175 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 175 L C 2.306 179.059 176.870 -0.195 0.000 1.077 175 L CA 1.741 56.391 54.840 -0.317 0.000 0.747 175 L CB -0.703 41.031 42.059 -0.543 0.000 0.896 175 L HN 0.093 nan 8.230 nan 0.000 0.432 176 R N -0.641 119.773 120.500 -0.142 0.000 2.096 176 R HA -0.205 4.134 4.340 -0.001 0.000 0.235 176 R C 2.210 178.472 176.300 -0.063 0.000 1.127 176 R CA 1.438 57.492 56.100 -0.077 0.000 0.968 176 R CB -0.276 29.997 30.300 -0.045 0.000 0.861 176 R HN 0.423 nan 8.270 nan 0.000 0.440 177 E N 1.085 121.233 120.200 -0.087 0.000 2.072 177 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 177 E C 1.718 178.281 176.600 -0.061 0.000 0.985 177 E CA 1.192 57.548 56.400 -0.073 0.000 0.801 177 E CB -0.107 29.543 29.700 -0.083 0.000 0.750 177 E HN 0.265 nan 8.360 nan 0.000 0.452 178 I N 0.186 120.682 120.570 -0.123 0.000 2.226 178 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 178 I C 2.505 178.703 176.117 0.135 0.000 1.100 178 I CA 1.141 62.453 61.300 0.021 0.000 1.374 178 I CB -0.271 37.660 38.000 -0.115 0.000 1.057 178 I HN 0.065 nan 8.210 nan 0.000 0.413 179 R N 0.631 121.148 120.500 0.029 0.000 2.127 179 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 179 R C 2.444 178.781 176.300 0.061 0.000 1.134 179 R CA 1.754 57.884 56.100 0.051 0.000 0.975 179 R CB -0.368 29.933 30.300 0.002 0.000 0.865 179 R HN 0.467 nan 8.270 nan 0.000 0.447 180 S N -0.046 115.672 115.700 0.030 0.000 2.522 180 S HA 0.012 4.481 4.470 -0.001 0.000 0.227 180 S C 1.662 176.253 174.600 -0.014 0.000 0.986 180 S CA 0.596 58.799 58.200 0.005 0.000 0.929 180 S CB 0.050 63.243 63.200 -0.012 0.000 0.769 180 S HN 0.245 nan 8.310 nan 0.000 0.529 181 L N -0.979 120.251 121.223 0.011 0.000 2.638 181 L HA 0.510 4.850 4.340 -0.001 0.000 0.232 181 L C -0.472 176.155 176.870 -0.405 0.000 1.099 181 L CA -0.047 54.692 54.840 -0.169 0.000 0.883 181 L CB 0.246 42.197 42.059 -0.180 0.000 1.136 181 L HN 0.213 nan 8.230 nan 0.000 0.492 182 F N -1.280 118.652 119.950 -0.030 0.000 2.577 182 F HA 0.225 4.751 4.527 -0.001 0.000 0.318 182 F C 1.454 177.243 175.800 -0.018 0.000 1.065 182 F CA -0.681 57.309 58.000 -0.018 0.000 0.929 182 F CB 1.639 40.638 39.000 -0.001 0.000 1.237 182 F HN -0.204 nan 8.300 nan 0.000 0.468 183 T N -2.224 112.426 114.554 0.161 0.000 2.942 183 T HA 0.017 4.366 4.350 -0.001 0.000 0.265 183 T C 0.464 175.213 174.700 0.082 0.000 1.062 183 T CA 0.781 62.931 62.100 0.083 0.000 1.139 183 T CB 0.056 68.952 68.868 0.048 0.000 0.883 183 T HN 0.423 nan 8.240 nan 0.000 0.468 184 K N 0.379 120.840 120.400 0.102 0.000 2.468 184 K HA 0.603 4.922 4.320 -0.001 0.000 0.252 184 K C -2.151 174.466 176.600 0.029 0.000 0.932 184 K CA -0.825 55.492 56.287 0.051 0.000 0.794 184 K CB 2.615 35.130 32.500 0.025 0.000 1.241 184 K HN 0.040 nan 8.250 nan 0.000 0.428 185 V N 4.022 123.937 119.914 0.003 0.000 2.686 185 V HA 0.487 4.606 4.120 -0.001 0.000 0.306 185 V C -0.961 175.117 176.094 -0.026 0.000 1.065 185 V CA -0.989 61.289 62.300 -0.037 0.000 0.894 185 V CB 1.931 33.733 31.823 -0.036 0.000 1.004 185 V HN 0.701 nan 8.190 nan 0.000 0.424 186 K N 2.623 123.000 120.400 -0.038 0.000 2.385 186 K HA 0.741 5.060 4.320 -0.001 0.000 0.248 186 K C -1.318 175.288 176.600 0.009 0.000 0.955 186 K CA -0.776 55.504 56.287 -0.012 0.000 0.816 186 K CB 2.942 35.429 32.500 -0.022 0.000 1.250 186 K HN 0.387 nan 8.250 nan 0.000 0.434 187 V N 3.768 123.709 119.914 0.046 0.000 2.357 187 V HA 0.371 4.490 4.120 -0.001 0.000 0.284 187 V C -0.157 175.975 176.094 0.063 0.000 1.018 187 V CA -0.847 61.506 62.300 0.088 0.000 0.841 187 V CB 1.147 33.069 31.823 0.165 0.000 0.991 187 V HN 0.477 nan 8.190 nan 0.000 0.437 188 R N 3.427 123.970 120.500 0.071 0.000 2.532 188 R HA 0.585 4.924 4.340 -0.001 0.000 0.295 188 R C -0.484 175.875 176.300 0.098 0.000 0.968 188 R CA -1.117 55.021 56.100 0.063 0.000 0.916 188 R CB 1.746 32.070 30.300 0.041 0.000 1.124 188 R HN 0.529 nan 8.270 nan 0.000 0.463 189 K N 2.892 123.331 120.400 0.064 0.000 2.592 189 K HA 0.376 4.696 4.320 -0.001 0.000 0.212 189 K C -2.559 174.077 176.600 0.060 0.000 1.013 189 K CA -1.907 54.424 56.287 0.073 0.000 1.034 189 K CB 0.708 33.225 32.500 0.028 0.000 1.292 189 K HN 0.212 nan 8.250 nan 0.000 0.521 190 P HA 0.018 nan 4.420 nan 0.000 0.265 190 P C -0.075 177.245 177.300 0.032 0.000 1.187 190 P CA -0.056 63.057 63.100 0.022 0.000 0.766 190 P CB 0.720 32.413 31.700 -0.012 0.000 0.820 191 D N 0.318 120.728 120.400 0.016 0.000 2.218 191 D HA -0.090 4.550 4.640 -0.001 0.000 0.204 191 D C 1.304 177.614 176.300 0.015 0.000 0.976 191 D CA 1.331 55.339 54.000 0.013 0.000 0.853 191 D CB -0.135 40.667 40.800 0.003 0.000 0.939 191 D HN 0.248 nan 8.370 nan 0.000 0.481 192 S N -0.279 115.440 115.700 0.031 0.000 2.562 192 S HA -0.013 4.457 4.470 -0.001 0.000 0.221 192 S C 0.989 175.630 174.600 0.068 0.000 0.975 192 S CA -0.127 58.097 58.200 0.041 0.000 0.918 192 S CB 0.241 63.501 63.200 0.099 0.000 0.772 192 S HN 0.056 nan 8.310 nan 0.000 0.531 193 S N 1.734 117.482 115.700 0.079 0.000 2.523 193 S HA 0.300 4.770 4.470 -0.001 0.000 0.275 193 S C 0.128 174.768 174.600 0.066 0.000 1.281 193 S CA -0.749 57.515 58.200 0.106 0.000 1.050 193 S CB 0.346 63.633 63.200 0.145 0.000 0.937 193 S HN 0.317 nan 8.310 nan 0.000 0.492 194 R N 2.895 123.432 120.500 0.063 0.000 2.570 194 R HA 0.148 4.488 4.340 -0.001 0.000 0.277 194 R C 1.517 177.837 176.300 0.034 0.000 1.039 194 R CA 0.362 56.487 56.100 0.041 0.000 1.065 194 R CB 0.190 30.516 30.300 0.043 0.000 0.964 194 R HN 0.788 nan 8.270 nan 0.000 0.428 195 A N 3.526 126.359 122.820 0.021 0.000 1.972 195 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 195 A C 1.982 179.574 177.584 0.014 0.000 1.169 195 A CA 1.210 53.255 52.037 0.014 0.000 0.635 195 A CB -0.305 18.700 19.000 0.007 0.000 0.810 195 A HN 0.700 nan 8.150 nan 0.000 0.446 196 R N 0.447 120.958 120.500 0.018 0.000 2.236 196 R HA 0.010 4.349 4.340 -0.001 0.000 0.208 196 R C 0.684 177.003 176.300 0.031 0.000 1.036 196 R CA 0.948 57.059 56.100 0.018 0.000 1.001 196 R CB -0.486 29.824 30.300 0.016 0.000 0.896 196 R HN 0.434 nan 8.270 nan 0.000 0.464 197 S N 0.663 116.389 115.700 0.044 0.000 2.565 197 S HA 0.149 4.619 4.470 -0.001 0.000 0.276 197 S C 0.845 175.485 174.600 0.066 0.000 1.326 197 S CA -0.520 57.725 58.200 0.075 0.000 1.045 197 S CB 0.878 64.129 63.200 0.085 0.000 0.918 197 S HN 0.225 nan 8.310 nan 0.000 0.505 198 R N 2.026 122.604 120.500 0.130 0.000 2.319 198 R HA 0.077 4.417 4.340 -0.001 0.000 0.204 198 R C 0.643 176.966 176.300 0.037 0.000 0.954 198 R CA 0.077 56.243 56.100 0.110 0.000 1.066 198 R CB -0.681 29.728 30.300 0.181 0.000 0.991 198 R HN 0.836 nan 8.270 nan 0.000 0.486 199 E N 0.749 120.904 120.200 -0.075 0.000 2.373 199 E HA 0.296 4.646 4.350 -0.001 0.000 0.263 199 E C -0.083 176.310 176.600 -0.345 0.000 1.073 199 E CA -0.600 55.513 56.400 -0.479 0.000 0.894 199 E CB 1.284 30.631 29.700 -0.587 0.000 1.008 199 E HN -0.115 nan 8.360 nan 0.000 0.420 200 V N -0.233 119.404 119.914 -0.461 0.000 3.181 200 V HA 0.533 4.653 4.120 -0.001 0.000 0.308 200 V C -1.573 174.259 176.094 -0.437 0.000 1.214 200 V CA -1.161 60.982 62.300 -0.261 0.000 1.053 200 V CB 1.250 32.984 31.823 -0.148 0.000 1.069 200 V HN 0.744 nan 8.190 nan 0.000 0.441 201 Y N 1.049 121.326 120.300 -0.038 0.000 2.331 201 Y HA 0.681 5.230 4.550 -0.001 0.000 0.334 201 Y C 0.172 176.054 175.900 -0.031 0.000 0.960 201 Y CA -0.640 57.441 58.100 -0.031 0.000 1.130 201 Y CB 1.831 40.281 38.460 -0.017 0.000 1.164 201 Y HN 0.554 nan 8.280 nan 0.000 0.458 202 I N 4.621 125.216 120.570 0.042 0.000 2.352 202 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 202 I C -0.669 175.381 176.117 -0.111 0.000 1.036 202 I CA -0.546 60.746 61.300 -0.012 0.000 1.336 202 I CB 0.649 38.636 38.000 -0.020 0.000 1.407 202 I HN 0.256 nan 8.210 nan 0.000 0.497 203 V N 6.910 126.758 119.914 -0.109 0.000 2.326 203 V HA 0.546 4.666 4.120 -0.001 0.000 0.281 203 V C 0.218 176.190 176.094 -0.204 0.000 1.015 203 V CA -0.476 61.725 62.300 -0.165 0.000 0.823 203 V CB 1.242 32.991 31.823 -0.122 0.000 1.009 203 V HN 0.812 nan 8.190 nan 0.000 0.436 204 A N 3.951 126.572 122.820 -0.331 0.000 2.318 204 A HA 0.925 5.245 4.320 -0.001 0.000 0.324 204 A C 0.185 177.567 177.584 -0.337 0.000 1.170 204 A CA -0.401 51.359 52.037 -0.461 0.000 0.810 204 A CB 1.323 19.670 19.000 -1.090 0.000 1.198 204 A HN 0.831 nan 8.150 nan 0.000 0.484 205 T N -1.403 113.117 114.554 -0.057 0.000 2.916 205 T HA 0.691 5.041 4.350 -0.001 0.000 0.292 205 T C 0.477 175.347 174.700 0.283 0.000 1.055 205 T CA -0.121 62.040 62.100 0.102 0.000 1.009 205 T CB 1.436 70.308 68.868 0.008 0.000 1.118 205 T HN 2.422 nan 8.240 nan 0.000 0.497 206 G N 1.500 110.437 108.800 0.229 0.000 2.368 206 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.290 206 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.290 206 G C -0.017 174.940 174.900 0.095 0.000 1.098 206 G CA -0.137 45.049 45.100 0.143 0.000 1.073 206 G HN 0.964 nan 8.290 nan 0.000 0.511 207 R N 0.285 120.794 120.500 0.015 0.000 2.486 207 R HA 0.099 4.439 4.340 -0.001 0.000 0.303 207 R C 0.813 176.931 176.300 -0.302 0.000 0.958 207 R CA 0.454 56.256 56.100 -0.496 0.000 1.077 207 R CB 0.253 30.310 30.300 -0.405 0.000 0.921 207 R HN 0.482 nan 8.270 nan 0.000 0.406 208 K N 5.150 125.341 120.400 -0.348 0.000 2.258 208 K HA 0.152 4.472 4.320 -0.001 0.000 0.264 208 K C -1.842 174.658 176.600 -0.167 0.000 1.007 208 K CA -1.134 55.038 56.287 -0.193 0.000 0.941 208 K CB 0.145 32.546 32.500 -0.166 0.000 0.966 208 K HN 0.495 nan 8.250 nan 0.000 0.480 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 209 P CB 0.000 31.664 31.700 -0.061 0.000 0.726